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 3bdy_1_H DATA FIRST_RESID 0 DATA SEQUENCE SEVQLVESGG GLVQPGGSLR LScAASGFNI KDTYIHWVRQ APGKGLEWVA DATA SEQUENCE RIPTNGYTRY ADSVKGRFTI SADTSKNTAY LQLRAEDTAV YYcSRWGGDG DATA SEQUENCE YAMDYWGQGT LVTVSSASTK GPSVFPLAPS SXXXXXGTAA LGcLVKDYFP DATA SEQUENCE EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYIcN DATA SEQUENCE VNHKPSNTKV DKKVEP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.612 174.600 0.021 0.000 1.055 0 S CA 0.000 58.209 58.200 0.016 0.000 1.107 0 S CB 0.000 63.207 63.200 0.011 0.000 0.593 1 E N 0.631 120.847 120.200 0.026 0.000 2.283 1 E HA 0.537 4.886 4.350 -0.001 0.000 0.271 1 E C -0.440 176.165 176.600 0.007 0.000 1.031 1 E CA -0.738 55.679 56.400 0.028 0.000 0.868 1 E CB 1.602 31.335 29.700 0.054 0.000 1.094 1 E HN 0.590 nan 8.360 nan 0.000 0.401 2 V N 3.192 123.059 119.914 -0.079 0.000 2.673 2 V HA 0.045 4.165 4.120 -0.001 0.000 0.303 2 V C 0.253 176.254 176.094 -0.155 0.000 1.046 2 V CA 0.707 62.858 62.300 -0.249 0.000 1.126 2 V CB 0.679 31.928 31.823 -0.957 0.000 0.934 2 V HN 0.674 nan 8.190 nan 0.000 0.487 3 Q N 3.619 123.409 119.800 -0.018 0.000 2.503 3 Q HA 0.523 4.862 4.340 -0.001 0.000 0.268 3 Q C -2.193 173.878 176.000 0.118 0.000 0.982 3 Q CA -0.685 55.171 55.803 0.089 0.000 0.907 3 Q CB 2.021 30.806 28.738 0.079 0.000 1.467 3 Q HN 0.700 nan 8.270 nan 0.000 0.394 4 L N 3.056 124.356 121.223 0.128 0.000 2.376 4 L HA 0.626 4.965 4.340 -0.001 0.000 0.275 4 L C -0.966 175.951 176.870 0.078 0.000 0.987 4 L CA -0.915 53.979 54.840 0.089 0.000 0.828 4 L CB 2.128 44.237 42.059 0.083 0.000 1.249 4 L HN 0.344 nan 8.230 nan 0.000 0.409 5 V N 2.468 122.408 119.914 0.043 0.000 2.350 5 V HA 0.285 4.404 4.120 -0.001 0.000 0.285 5 V C -0.108 176.019 176.094 0.054 0.000 1.014 5 V CA -0.748 61.585 62.300 0.056 0.000 0.831 5 V CB 1.451 33.299 31.823 0.042 0.000 1.000 5 V HN 0.670 nan 8.190 nan 0.000 0.433 6 E N 2.842 123.097 120.200 0.092 0.000 2.366 6 E HA 0.627 4.976 4.350 -0.001 0.000 0.266 6 E C 0.193 176.863 176.600 0.116 0.000 1.051 6 E CA -0.038 56.449 56.400 0.145 0.000 0.884 6 E CB 1.219 31.049 29.700 0.217 0.000 1.006 6 E HN 0.875 nan 8.360 nan 0.000 0.417 7 S N -0.138 115.637 115.700 0.126 0.000 2.656 7 S HA 0.719 5.188 4.470 -0.001 0.000 0.273 7 S C 0.568 175.199 174.600 0.052 0.000 1.168 7 S CA -0.409 57.834 58.200 0.071 0.000 0.817 7 S CB 1.543 64.773 63.200 0.050 0.000 1.146 7 S HN 0.958 nan 8.310 nan 0.000 0.475 8 G N -0.459 108.345 108.800 0.007 0.000 2.195 8 G HA2 0.032 3.992 3.960 -0.001 0.000 0.224 8 G HA3 0.032 3.992 3.960 -0.001 0.000 0.224 8 G C 0.710 175.563 174.900 -0.079 0.000 0.990 8 G CA 0.176 45.255 45.100 -0.035 0.000 0.639 8 G HN 1.576 nan 8.290 nan 0.000 0.514 9 G N -0.360 108.398 108.800 -0.069 0.000 2.634 9 G HA2 0.761 4.720 3.960 -0.001 0.000 0.255 9 G HA3 0.761 4.720 3.960 -0.001 0.000 0.255 9 G C 0.628 175.479 174.900 -0.082 0.000 1.205 9 G CA 0.984 46.027 45.100 -0.095 0.000 0.884 9 G HN 1.792 nan 8.290 nan 0.000 0.549 10 G N -1.401 107.348 108.800 -0.085 0.000 2.352 10 G HA2 0.447 4.406 3.960 -0.001 0.000 0.283 10 G HA3 0.447 4.406 3.960 -0.001 0.000 0.283 10 G C -1.447 173.415 174.900 -0.064 0.000 1.308 10 G CA -0.379 44.676 45.100 -0.075 0.000 0.892 10 G HN 1.221 nan 8.290 nan 0.000 0.504 11 L N 0.210 121.404 121.223 -0.048 0.000 2.371 11 L HA 0.841 5.180 4.340 -0.001 0.000 0.272 11 L C 0.104 176.974 176.870 -0.000 0.000 1.124 11 L CA -0.368 54.466 54.840 -0.010 0.000 0.816 11 L CB 1.403 43.479 42.059 0.029 0.000 1.129 11 L HN 1.334 nan 8.230 nan 0.000 0.448 12 V N 4.805 124.730 119.914 0.019 0.000 3.048 12 V HA 0.382 4.502 4.120 -0.001 0.000 0.303 12 V C -0.862 175.252 176.094 0.033 0.000 1.214 12 V CA -0.650 61.655 62.300 0.008 0.000 0.984 12 V CB 2.341 34.144 31.823 -0.034 0.000 1.054 12 V HN 0.913 nan 8.190 nan 0.000 0.430 13 Q N 5.159 124.975 119.800 0.027 0.000 2.340 13 Q HA 0.357 4.696 4.340 -0.001 0.000 0.249 13 Q C -2.390 173.625 176.000 0.026 0.000 0.957 13 Q CA -1.572 54.251 55.803 0.033 0.000 0.882 13 Q CB 0.862 29.614 28.738 0.022 0.000 1.235 13 Q HN 0.542 nan 8.270 nan 0.000 0.439 14 P HA -0.092 nan 4.420 nan 0.000 0.265 14 P C 0.550 177.860 177.300 0.018 0.000 1.187 14 P CA 1.033 64.150 63.100 0.029 0.000 0.766 14 P CB 0.315 32.032 31.700 0.029 0.000 0.820 15 G N 1.283 110.094 108.800 0.018 0.000 2.205 15 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.261 15 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.261 15 G C 0.628 175.528 174.900 -0.000 0.000 0.980 15 G CA 0.010 45.115 45.100 0.009 0.000 0.632 15 G HN 0.907 nan 8.290 nan 0.000 0.533 16 G N -0.597 108.201 108.800 -0.003 0.000 2.557 16 G HA2 0.609 4.568 3.960 -0.001 0.000 0.292 16 G HA3 0.609 4.568 3.960 -0.001 0.000 0.292 16 G C -0.098 174.778 174.900 -0.041 0.000 1.237 16 G CA 0.693 45.781 45.100 -0.021 0.000 0.978 16 G HN 0.792 nan 8.290 nan 0.000 0.498 17 S N -1.525 114.136 115.700 -0.065 0.000 2.600 17 S HA 0.776 5.245 4.470 -0.001 0.000 0.300 17 S C -1.186 173.332 174.600 -0.136 0.000 1.087 17 S CA -0.351 57.787 58.200 -0.103 0.000 0.965 17 S CB 1.693 64.838 63.200 -0.093 0.000 1.089 17 S HN 0.569 nan 8.310 nan 0.000 0.496 18 L N 1.617 122.719 121.223 -0.201 0.000 2.653 18 L HA 0.569 4.908 4.340 -0.001 0.000 0.257 18 L C -1.399 175.297 176.870 -0.290 0.000 0.969 18 L CA -0.260 54.445 54.840 -0.226 0.000 0.869 18 L CB 1.923 43.829 42.059 -0.255 0.000 1.439 18 L HN 0.661 nan 8.230 nan 0.000 0.414 19 R N 3.775 124.128 120.500 -0.245 0.000 2.483 19 R HA 0.677 5.016 4.340 -0.001 0.000 0.303 19 R C -1.890 174.292 176.300 -0.197 0.000 0.987 19 R CA -0.587 55.373 56.100 -0.234 0.000 0.881 19 R CB 1.101 31.306 30.300 -0.158 0.000 1.177 19 R HN 0.705 nan 8.270 nan 0.000 0.451 20 L N 2.315 123.366 121.223 -0.286 0.000 2.343 20 L HA 0.518 4.857 4.340 -0.001 0.000 0.275 20 L C 0.080 176.992 176.870 0.071 0.000 1.056 20 L CA -0.772 53.947 54.840 -0.201 0.000 0.804 20 L CB 1.944 43.687 42.059 -0.527 0.000 1.203 20 L HN 0.569 nan 8.230 nan 0.000 0.440 21 S N 0.294 116.115 115.700 0.202 0.000 2.568 21 S HA 0.490 4.959 4.470 -0.001 0.000 0.302 21 S C -1.016 173.719 174.600 0.224 0.000 1.082 21 S CA -0.553 57.763 58.200 0.194 0.000 1.009 21 S CB 2.051 65.332 63.200 0.136 0.000 1.069 21 S HN 0.707 nan 8.310 nan 0.000 0.500 22 c N 3.085 121.699 118.600 0.023 0.000 2.789 22 c HA 0.737 5.306 4.570 -0.001 0.000 0.324 22 c C 0.111 174.115 174.090 -0.143 0.000 1.042 22 c CA -0.576 55.719 56.329 -0.056 0.000 1.396 22 c CB -1.319 41.055 42.510 -0.227 0.000 1.870 22 c HN 0.956 nan 8.230 nan 0.000 0.470 23 A N 4.615 127.380 122.820 -0.091 0.000 2.347 23 A HA 0.673 4.992 4.320 -0.001 0.000 0.287 23 A C 0.558 178.085 177.584 -0.096 0.000 1.199 23 A CA 0.347 52.322 52.037 -0.104 0.000 0.851 23 A CB 0.231 19.196 19.000 -0.059 0.000 1.118 23 A HN 1.654 nan 8.150 nan 0.000 0.525 24 A N 2.897 125.621 122.820 -0.161 0.000 2.310 24 A HA 0.731 5.050 4.320 -0.001 0.000 0.299 24 A C 0.369 177.828 177.584 -0.208 0.000 1.147 24 A CA -0.263 51.657 52.037 -0.194 0.000 0.818 24 A CB 0.582 19.302 19.000 -0.465 0.000 1.096 24 A HN 0.883 nan 8.150 nan 0.000 0.495 25 S N -0.601 115.040 115.700 -0.098 0.000 2.546 25 S HA 0.662 5.131 4.470 -0.001 0.000 0.274 25 S C 0.646 175.276 174.600 0.051 0.000 1.121 25 S CA 0.227 58.390 58.200 -0.060 0.000 0.887 25 S CB 1.750 64.945 63.200 -0.009 0.000 1.094 25 S HN 2.337 nan 8.310 nan 0.000 0.474 26 G N 1.191 110.004 108.800 0.021 0.000 2.162 26 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.260 26 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.260 26 G C -0.127 174.896 174.900 0.205 0.000 0.976 26 G CA 1.004 46.154 45.100 0.083 0.000 0.655 26 G HN 1.362 nan 8.290 nan 0.000 0.533 27 F N -2.426 117.462 119.950 -0.104 0.000 2.773 27 F HA 0.675 5.201 4.527 -0.002 0.000 0.314 27 F C -1.027 174.726 175.800 -0.078 0.000 1.160 27 F CA -1.756 56.189 58.000 -0.091 0.000 0.920 27 F CB 0.541 39.472 39.000 -0.115 0.000 1.323 27 F HN -0.096 nan 8.300 nan 0.000 0.457 28 N N 2.729 121.320 118.700 -0.181 0.000 2.426 28 N HA 0.319 5.058 4.740 -0.001 0.000 0.275 28 N C 1.265 176.611 175.510 -0.274 0.000 1.019 28 N CA -0.363 52.518 53.050 -0.281 0.000 0.941 28 N CB 2.097 40.519 38.487 -0.109 0.000 1.123 28 N HN 0.894 nan 8.380 nan 0.000 0.486 29 I N -0.372 119.942 120.570 -0.426 0.000 2.700 29 I HA -0.188 3.981 4.170 -0.001 0.000 0.261 29 I C 1.411 177.487 176.117 -0.068 0.000 1.219 29 I CA 1.059 62.230 61.300 -0.215 0.000 1.463 29 I CB -0.143 37.714 38.000 -0.239 0.000 1.092 29 I HN 0.231 nan 8.210 nan 0.000 0.452 30 K N 1.224 121.577 120.400 -0.078 0.000 2.218 30 K HA -0.167 4.152 4.320 -0.001 0.000 0.205 30 K C 1.181 177.775 176.600 -0.010 0.000 1.046 30 K CA 1.703 57.961 56.287 -0.048 0.000 0.933 30 K CB -0.239 32.234 32.500 -0.044 0.000 0.728 30 K HN 0.455 nan 8.250 nan 0.000 0.454 31 D N -0.340 120.086 120.400 0.043 0.000 2.355 31 D HA -0.017 4.622 4.640 -0.001 0.000 0.218 31 D C 0.772 177.124 176.300 0.086 0.000 1.004 31 D CA 0.731 54.773 54.000 0.070 0.000 0.880 31 D CB 0.552 41.415 40.800 0.105 0.000 0.911 31 D HN 0.074 nan 8.370 nan 0.000 0.528 32 T N -1.804 112.808 114.554 0.096 0.000 2.648 32 T HA 0.318 4.667 4.350 -0.001 0.000 0.304 32 T C -1.767 172.985 174.700 0.086 0.000 1.312 32 T CA -0.629 61.561 62.100 0.150 0.000 1.023 32 T CB 0.289 69.264 68.868 0.179 0.000 1.612 32 T HN -0.273 nan 8.240 nan 0.000 0.487 33 Y N 1.062 121.409 120.300 0.078 0.000 2.334 33 Y HA 0.637 5.186 4.550 -0.002 0.000 0.328 33 Y C 0.345 176.055 175.900 -0.316 0.000 1.130 33 Y CA -0.809 57.199 58.100 -0.152 0.000 1.163 33 Y CB 0.947 39.203 38.460 -0.340 0.000 1.207 33 Y HN 0.330 nan 8.280 nan 0.000 0.471 34 I N 3.890 124.304 120.570 -0.260 0.000 2.441 34 I HA 0.290 4.459 4.170 -0.001 0.000 0.295 34 I C -0.139 175.681 176.117 -0.495 0.000 0.994 34 I CA -0.855 60.262 61.300 -0.304 0.000 1.144 34 I CB 1.249 39.127 38.000 -0.204 0.000 1.314 34 I HN 0.615 nan 8.210 nan 0.000 0.445 35 H N 3.439 122.341 119.070 -0.280 0.000 2.731 35 H HA 0.356 4.911 4.556 -0.002 0.000 0.368 35 H C -1.451 173.651 175.328 -0.377 0.000 1.168 35 H CA -0.487 55.433 56.048 -0.214 0.000 1.181 35 H CB 2.023 31.695 29.762 -0.149 0.000 1.743 35 H HN 0.485 nan 8.280 nan 0.000 0.547 36 W N 1.111 122.410 121.300 -0.001 0.000 2.529 36 W HA 0.487 5.146 4.660 -0.001 0.000 0.321 36 W C -0.712 175.790 176.519 -0.028 0.000 1.047 36 W CA -0.500 56.864 57.345 0.031 0.000 1.216 36 W CB 1.597 31.101 29.460 0.074 0.000 1.357 36 W HN 0.134 nan 8.180 nan 0.000 0.489 37 V N 4.476 124.579 119.914 0.315 0.000 2.638 37 V HA 0.603 4.722 4.120 -0.001 0.000 0.306 37 V C -0.168 176.129 176.094 0.338 0.000 1.052 37 V CA -1.273 61.198 62.300 0.285 0.000 0.885 37 V CB 1.645 33.667 31.823 0.331 0.000 0.999 37 V HN 0.604 nan 8.190 nan 0.000 0.424 38 R N 3.333 123.915 120.500 0.137 0.000 2.892 38 R HA 0.838 5.177 4.340 -0.001 0.000 0.265 38 R C -1.124 175.179 176.300 0.005 0.000 1.025 38 R CA -0.922 55.110 56.100 -0.113 0.000 0.982 38 R CB 2.410 32.276 30.300 -0.723 0.000 1.185 38 R HN 0.652 nan 8.270 nan 0.000 0.484 39 Q N 1.729 121.505 119.800 -0.041 0.000 2.295 39 Q HA 0.453 4.792 4.340 -0.001 0.000 0.259 39 Q C -1.466 174.532 176.000 -0.004 0.000 0.966 39 Q CA -0.540 55.291 55.803 0.046 0.000 0.763 39 Q CB 2.150 30.989 28.738 0.169 0.000 1.283 39 Q HN 0.854 nan 8.270 nan 0.000 0.445 40 A N 4.678 127.502 122.820 0.006 0.000 2.386 40 A HA 0.511 4.830 4.320 -0.001 0.000 0.248 40 A C -2.293 175.316 177.584 0.043 0.000 1.082 40 A CA -1.089 50.963 52.037 0.025 0.000 0.789 40 A CB -0.186 18.835 19.000 0.035 0.000 1.025 40 A HN 0.604 nan 8.150 nan 0.000 0.490 41 P HA 0.185 nan 4.420 nan 0.000 0.260 41 P C 0.969 178.302 177.300 0.055 0.000 1.185 41 P CA 1.969 65.103 63.100 0.056 0.000 0.763 41 P CB 0.349 32.090 31.700 0.068 0.000 0.776 42 G N 1.643 110.474 108.800 0.052 0.000 2.175 42 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.265 42 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.265 42 G C 0.328 175.253 174.900 0.043 0.000 0.979 42 G CA 0.325 45.453 45.100 0.047 0.000 0.663 42 G HN 0.482 nan 8.290 nan 0.000 0.533 43 K N -0.113 120.314 120.400 0.046 0.000 2.380 43 K HA 0.769 5.088 4.320 -0.001 0.000 0.243 43 K C 1.149 177.778 176.600 0.047 0.000 1.071 43 K CA -0.102 56.211 56.287 0.044 0.000 0.942 43 K CB -0.025 32.502 32.500 0.044 0.000 1.324 43 K HN 0.323 nan 8.250 nan 0.000 0.517 44 G N -0.024 108.805 108.800 0.050 0.000 2.509 44 G HA2 0.523 4.482 3.960 -0.001 0.000 0.269 44 G HA3 0.523 4.482 3.960 -0.001 0.000 0.269 44 G C -0.715 174.232 174.900 0.078 0.000 1.416 44 G CA -0.673 44.460 45.100 0.055 0.000 1.052 44 G HN 0.227 nan 8.290 nan 0.000 0.542 45 L N -0.001 121.279 121.223 0.096 0.000 2.307 45 L HA 0.476 4.815 4.340 -0.001 0.000 0.284 45 L C -0.129 176.841 176.870 0.167 0.000 1.023 45 L CA -0.353 54.575 54.840 0.147 0.000 0.810 45 L CB 1.922 44.076 42.059 0.159 0.000 1.231 45 L HN 0.544 nan 8.230 nan 0.000 0.423 46 E N 3.110 123.418 120.200 0.180 0.000 2.220 46 E HA 0.115 4.464 4.350 -0.001 0.000 0.256 46 E C -1.471 175.271 176.600 0.236 0.000 0.881 46 E CA -0.773 55.738 56.400 0.185 0.000 0.766 46 E CB 1.164 30.931 29.700 0.113 0.000 1.187 46 E HN 0.521 nan 8.360 nan 0.000 0.419 47 W N 5.929 127.297 121.300 0.114 0.000 2.251 47 W HA 0.141 4.801 4.660 -0.001 0.000 0.327 47 W C 0.444 177.051 176.519 0.147 0.000 1.361 47 W CA 0.245 57.661 57.345 0.119 0.000 1.234 47 W CB 0.945 30.447 29.460 0.070 0.000 1.212 47 W HN 0.385 nan 8.180 nan 0.000 0.557 48 V N 2.341 121.848 119.914 -0.678 0.000 3.371 48 V HA 0.660 4.779 4.120 -0.001 0.000 0.246 48 V C 0.427 175.932 176.094 -0.982 0.000 1.303 48 V CA 0.393 62.337 62.300 -0.594 0.000 1.156 48 V CB -0.639 31.137 31.823 -0.077 0.000 0.929 48 V HN 0.883 nan 8.190 nan 0.000 0.459 49 A N 1.115 123.252 122.820 -1.138 0.000 2.606 49 A HA 0.914 5.234 4.320 -0.001 0.000 0.293 49 A C -0.688 176.738 177.584 -0.265 0.000 1.082 49 A CA -0.620 51.025 52.037 -0.654 0.000 0.685 49 A CB 1.774 20.749 19.000 -0.041 0.000 1.284 49 A HN 0.747 nan 8.150 nan 0.000 0.408 50 R N 0.879 121.388 120.500 0.016 0.000 2.774 50 R HA 0.900 5.239 4.340 -0.001 0.000 0.272 50 R C -1.311 174.998 176.300 0.016 0.000 1.000 50 R CA -0.553 55.589 56.100 0.070 0.000 0.906 50 R CB 1.506 31.918 30.300 0.187 0.000 1.227 50 R HN 0.949 nan 8.270 nan 0.000 0.468 51 I N 0.486 121.059 120.570 0.005 0.000 3.939 51 I HA 0.576 4.745 4.170 -0.001 0.000 0.268 51 I C -2.471 173.485 176.117 -0.268 0.000 1.087 51 I CA -1.908 59.369 61.300 -0.039 0.000 1.350 51 I CB 2.808 40.785 38.000 -0.039 0.000 1.285 51 I HN 0.581 nan 8.210 nan 0.000 0.417 52 P HA 0.219 nan 4.420 nan 0.000 0.427 52 P C 0.740 178.003 177.300 -0.061 0.000 1.088 52 P CA 0.410 63.454 63.100 -0.094 0.000 1.694 52 P CB 1.020 32.663 31.700 -0.094 0.000 1.305 53 T N 1.156 115.668 114.554 -0.070 0.000 2.708 53 T HA -0.107 4.242 4.350 -0.001 0.000 0.266 53 T C 1.330 176.021 174.700 -0.014 0.000 1.037 53 T CA 2.041 64.118 62.100 -0.038 0.000 1.146 53 T CB -0.630 68.217 68.868 -0.036 0.000 0.865 53 T HN 0.177 nan 8.240 nan 0.000 0.435 54 N N -0.122 118.575 118.700 -0.006 0.000 2.184 54 N HA 0.237 4.976 4.740 -0.001 0.000 0.206 54 N C 1.176 176.721 175.510 0.059 0.000 1.151 54 N CA 0.783 53.850 53.050 0.029 0.000 0.878 54 N CB 0.051 38.560 38.487 0.036 0.000 1.014 54 N HN 0.423 nan 8.380 nan 0.000 0.512 55 G N -0.116 108.711 108.800 0.045 0.000 2.148 55 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.254 55 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.254 55 G C -0.362 174.594 174.900 0.092 0.000 0.981 55 G CA 0.290 45.423 45.100 0.056 0.000 0.670 55 G HN 0.588 nan 8.290 nan 0.000 0.528 56 Y N 2.545 122.845 120.300 -0.000 0.000 2.620 56 Y HA 0.431 4.980 4.550 -0.001 0.000 0.330 56 Y C 0.954 176.881 175.900 0.045 0.000 1.186 56 Y CA 0.855 58.981 58.100 0.042 0.000 1.467 56 Y CB 0.703 39.208 38.460 0.075 0.000 1.262 56 Y HN 0.522 nan 8.280 nan 0.000 0.550 57 T N 5.532 119.741 114.554 -0.574 0.000 2.906 57 T HA 0.789 5.138 4.350 -0.001 0.000 0.295 57 T C -1.006 173.292 174.700 -0.670 0.000 1.061 57 T CA -1.216 60.591 62.100 -0.488 0.000 1.000 57 T CB 2.007 70.673 68.868 -0.338 0.000 1.103 57 T HN 0.568 nan 8.240 nan 0.000 0.486 58 R N 0.783 120.960 120.500 -0.538 0.000 2.740 58 R HA 0.590 4.929 4.340 -0.001 0.000 0.273 58 R C -1.820 174.247 176.300 -0.389 0.000 0.998 58 R CA -0.778 55.142 56.100 -0.299 0.000 0.900 58 R CB 1.704 32.041 30.300 0.060 0.000 1.223 58 R HN 0.829 nan 8.270 nan 0.000 0.466 59 Y N -0.687 119.733 120.300 0.201 0.000 2.545 59 Y HA 0.637 5.187 4.550 -0.001 0.000 0.348 59 Y C 0.373 176.385 175.900 0.188 0.000 1.002 59 Y CA -1.081 57.052 58.100 0.056 0.000 1.039 59 Y CB 1.915 40.373 38.460 -0.003 0.000 1.271 59 Y HN 0.713 nan 8.280 nan 0.000 0.467 60 A N 1.058 124.006 122.820 0.215 0.000 2.445 60 A HA 0.150 4.469 4.320 -0.001 0.000 0.242 60 A C 0.679 178.355 177.584 0.155 0.000 1.075 60 A CA -0.258 51.953 52.037 0.289 0.000 0.777 60 A CB 0.083 19.210 19.000 0.212 0.000 1.013 60 A HN 0.890 nan 8.150 nan 0.000 0.493 61 D N 1.247 121.730 120.400 0.139 0.000 2.190 61 D HA -0.185 4.454 4.640 -0.001 0.000 0.200 61 D C 2.294 178.594 176.300 -0.001 0.000 0.992 61 D CA 2.129 56.169 54.000 0.067 0.000 0.854 61 D CB -0.264 40.576 40.800 0.066 0.000 0.936 61 D HN 0.696 nan 8.370 nan 0.000 0.462 62 S N -0.169 115.526 115.700 -0.009 0.000 2.419 62 S HA -0.138 4.331 4.470 -0.001 0.000 0.233 62 S C 1.940 176.423 174.600 -0.196 0.000 1.016 62 S CA 1.355 59.514 58.200 -0.070 0.000 0.974 62 S CB -0.336 62.840 63.200 -0.040 0.000 0.786 62 S HN 0.284 nan 8.310 nan 0.000 0.492 63 V N -2.788 116.978 119.914 -0.246 0.000 3.556 63 V HA 0.432 4.551 4.120 -0.001 0.000 0.287 63 V C 0.495 176.364 176.094 -0.374 0.000 1.422 63 V CA -0.546 61.441 62.300 -0.520 0.000 1.038 63 V CB -0.669 30.699 31.823 -0.758 0.000 0.850 63 V HN 0.267 nan 8.190 nan 0.000 0.437 64 K N 1.472 121.757 120.400 -0.191 0.000 2.511 64 K HA 0.350 4.670 4.320 -0.001 0.000 0.280 64 K C 1.323 177.809 176.600 -0.190 0.000 1.008 64 K CA 1.349 57.532 56.287 -0.174 0.000 1.050 64 K CB 0.130 32.620 32.500 -0.017 0.000 0.889 64 K HN 0.842 nan 8.250 nan 0.000 0.484 65 G N 3.727 112.387 108.800 -0.234 0.000 2.217 65 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.246 65 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.246 65 G C 0.771 175.591 174.900 -0.132 0.000 0.990 65 G CA 0.406 45.415 45.100 -0.152 0.000 0.627 65 G HN 0.721 nan 8.290 nan 0.000 0.522 66 R N -1.502 118.906 120.500 -0.152 0.000 2.383 66 R HA 0.391 4.730 4.340 -0.001 0.000 0.205 66 R C 0.048 176.457 176.300 0.182 0.000 0.875 66 R CA 0.124 56.212 56.100 -0.020 0.000 1.039 66 R CB 0.529 30.801 30.300 -0.046 0.000 1.267 66 R HN 0.235 nan 8.270 nan 0.000 0.635 67 F N 0.829 120.616 119.950 -0.272 0.000 2.492 67 F HA 0.505 5.030 4.527 -0.002 0.000 0.327 67 F C 0.207 175.769 175.800 -0.397 0.000 1.079 67 F CA -1.183 56.658 58.000 -0.266 0.000 0.967 67 F CB 2.064 40.950 39.000 -0.191 0.000 1.169 67 F HN -0.318 nan 8.300 nan 0.000 0.472 68 T N 3.770 118.313 114.554 -0.019 0.000 2.921 68 T HA 0.526 4.875 4.350 -0.001 0.000 0.297 68 T C -0.901 173.909 174.700 0.184 0.000 1.013 68 T CA -0.426 61.710 62.100 0.059 0.000 0.990 68 T CB 1.788 70.657 68.868 0.003 0.000 1.023 68 T HN 0.497 nan 8.240 nan 0.000 0.447 69 I N 3.161 123.951 120.570 0.367 0.000 2.525 69 I HA 0.763 4.932 4.170 -0.001 0.000 0.301 69 I C -0.211 176.026 176.117 0.200 0.000 0.992 69 I CA -0.143 61.310 61.300 0.255 0.000 1.162 69 I CB 1.267 39.422 38.000 0.259 0.000 1.332 69 I HN 0.829 nan 8.210 nan 0.000 0.458 70 S N 5.328 121.159 115.700 0.218 0.000 2.656 70 S HA 0.938 5.407 4.470 -0.001 0.000 0.273 70 S C -1.179 173.556 174.600 0.225 0.000 1.168 70 S CA -0.642 57.673 58.200 0.191 0.000 0.817 70 S CB 1.847 65.148 63.200 0.168 0.000 1.146 70 S HN 0.984 nan 8.310 nan 0.000 0.475 71 A N 0.595 123.519 122.820 0.174 0.000 2.488 71 A HA 0.661 4.980 4.320 -0.001 0.000 0.295 71 A C -1.784 175.870 177.584 0.118 0.000 1.045 71 A CA -0.482 51.623 52.037 0.112 0.000 0.703 71 A CB 1.587 20.592 19.000 0.007 0.000 1.271 71 A HN 0.762 nan 8.150 nan 0.000 0.400 72 D N 3.065 123.548 120.400 0.138 0.000 2.467 72 D HA 0.258 4.897 4.640 -0.001 0.000 0.220 72 D C 1.637 177.947 176.300 0.017 0.000 1.103 72 D CA 0.569 54.639 54.000 0.115 0.000 0.886 72 D CB 1.108 42.044 40.800 0.228 0.000 1.025 72 D HN 0.621 nan 8.370 nan 0.000 0.514 73 T N 0.014 114.563 114.554 -0.008 0.000 2.737 73 T HA -0.251 4.098 4.350 -0.001 0.000 0.269 73 T C 1.861 176.532 174.700 -0.048 0.000 1.040 73 T CA 1.766 63.839 62.100 -0.046 0.000 1.142 73 T CB -0.233 68.610 68.868 -0.041 0.000 0.861 73 T HN 0.283 nan 8.240 nan 0.000 0.456 74 S N 1.402 117.089 115.700 -0.022 0.000 2.428 74 S HA 0.039 4.508 4.470 -0.001 0.000 0.230 74 S C 1.894 176.478 174.600 -0.026 0.000 1.014 74 S CA 0.530 58.717 58.200 -0.023 0.000 0.957 74 S CB -0.377 62.818 63.200 -0.008 0.000 0.784 74 S HN 0.623 nan 8.310 nan 0.000 0.499 75 K N 0.703 121.095 120.400 -0.015 0.000 2.374 75 K HA 0.247 4.566 4.320 -0.001 0.000 0.196 75 K C 0.149 176.703 176.600 -0.076 0.000 1.023 75 K CA 0.092 56.366 56.287 -0.021 0.000 1.103 75 K CB -0.073 32.447 32.500 0.033 0.000 0.848 75 K HN 0.329 nan 8.250 nan 0.000 0.528 76 N N 1.599 120.235 118.700 -0.107 0.000 2.716 76 N HA -0.151 4.588 4.740 -0.001 0.000 0.250 76 N C -1.643 173.739 175.510 -0.214 0.000 1.033 76 N CA 1.018 53.958 53.050 -0.182 0.000 0.727 76 N CB -0.904 37.453 38.487 -0.216 0.000 0.950 76 N HN 0.061 nan 8.380 nan 0.000 0.541 77 T N -0.497 113.930 114.554 -0.211 0.000 2.893 77 T HA 0.820 5.169 4.350 -0.001 0.000 0.293 77 T C -0.216 174.210 174.700 -0.457 0.000 1.027 77 T CA 0.008 61.909 62.100 -0.331 0.000 0.988 77 T CB 1.859 70.512 68.868 -0.359 0.000 1.043 77 T HN 0.371 nan 8.240 nan 0.000 0.461 78 A N 2.156 124.704 122.820 -0.455 0.000 2.313 78 A HA 0.956 5.275 4.320 -0.001 0.000 0.323 78 A C -1.762 175.604 177.584 -0.362 0.000 1.133 78 A CA -0.633 51.226 52.037 -0.297 0.000 0.847 78 A CB 0.923 19.860 19.000 -0.106 0.000 1.308 78 A HN 0.780 nan 8.150 nan 0.000 0.475 79 Y N -1.381 119.090 120.300 0.284 0.000 2.571 79 Y HA 0.598 5.147 4.550 -0.001 0.000 0.341 79 Y C -0.879 175.080 175.900 0.099 0.000 1.076 79 Y CA -0.738 57.477 58.100 0.192 0.000 1.029 79 Y CB 2.230 40.719 38.460 0.049 0.000 1.308 79 Y HN 0.553 nan 8.280 nan 0.000 0.461 80 L N 2.924 124.082 121.223 -0.109 0.000 2.415 80 L HA 0.540 4.879 4.340 -0.001 0.000 0.268 80 L C -0.926 175.687 176.870 -0.428 0.000 0.984 80 L CA -0.585 53.967 54.840 -0.481 0.000 0.853 80 L CB 1.329 42.597 42.059 -1.317 0.000 1.215 80 L HN 0.683 nan 8.230 nan 0.000 0.419 81 Q N 4.173 123.806 119.800 -0.278 0.000 2.259 81 Q HA 0.854 5.194 4.340 -0.001 0.000 0.246 81 Q C -1.717 174.043 176.000 -0.400 0.000 0.920 81 Q CA 0.039 55.674 55.803 -0.279 0.000 0.895 81 Q CB 1.246 29.888 28.738 -0.159 0.000 1.220 81 Q HN 0.724 nan 8.270 nan 0.000 0.439 82 L N 2.528 123.792 121.223 0.069 0.000 2.789 82 L HA 0.529 4.868 4.340 -0.001 0.000 0.258 82 L C -1.109 175.804 176.870 0.071 0.000 0.966 82 L CA -0.700 54.200 54.840 0.100 0.000 0.916 82 L CB 2.172 44.268 42.059 0.061 0.000 1.475 82 L HN 0.681 nan 8.230 nan 0.000 0.418 83 R N 0.295 120.846 120.500 0.085 0.000 2.837 83 R HA 0.662 5.001 4.340 -0.001 0.000 0.271 83 R C 0.614 176.961 176.300 0.078 0.000 0.993 83 R CA -0.235 55.903 56.100 0.064 0.000 0.931 83 R CB 1.755 32.081 30.300 0.045 0.000 1.206 83 R HN 0.732 nan 8.270 nan 0.000 0.474 84 A N 1.354 124.214 122.820 0.067 0.000 1.940 84 A HA -0.289 4.030 4.320 -0.001 0.000 0.221 84 A C 1.453 179.087 177.584 0.084 0.000 1.190 84 A CA 2.144 54.226 52.037 0.075 0.000 0.647 84 A CB -0.500 18.537 19.000 0.061 0.000 0.821 84 A HN 0.819 nan 8.150 nan 0.000 0.457 85 E N 0.456 120.699 120.200 0.071 0.000 2.338 85 E HA -0.099 4.250 4.350 -0.001 0.000 0.197 85 E C 0.987 177.646 176.600 0.099 0.000 1.007 85 E CA 1.092 57.534 56.400 0.069 0.000 0.849 85 E CB -0.175 29.552 29.700 0.045 0.000 0.774 85 E HN 0.625 nan 8.360 nan 0.000 0.506 86 D N 0.233 120.718 120.400 0.141 0.000 2.349 86 D HA -0.021 4.618 4.640 -0.001 0.000 0.224 86 D C -0.092 176.385 176.300 0.294 0.000 1.029 86 D CA 0.419 54.570 54.000 0.251 0.000 0.879 86 D CB -0.042 40.957 40.800 0.332 0.000 0.906 86 D HN 0.038 nan 8.370 nan 0.000 0.528 87 T N 1.552 116.221 114.554 0.191 0.000 2.817 87 T HA 0.414 4.763 4.350 -0.001 0.000 0.295 87 T C 0.225 175.018 174.700 0.154 0.000 0.958 87 T CA 0.046 62.252 62.100 0.176 0.000 1.157 87 T CB 0.756 69.700 68.868 0.127 0.000 0.898 87 T HN 0.163 nan 8.240 nan 0.000 0.536 88 A N 3.151 126.085 122.820 0.189 0.000 2.549 88 A HA 0.552 4.871 4.320 -0.001 0.000 0.291 88 A C -0.946 176.682 177.584 0.074 0.000 1.034 88 A CA -0.846 51.219 52.037 0.048 0.000 0.655 88 A CB 0.709 19.611 19.000 -0.163 0.000 1.299 88 A HN 0.546 nan 8.150 nan 0.000 0.427 89 V N 1.401 121.285 119.914 -0.049 0.000 2.508 89 V HA 0.314 4.433 4.120 -0.001 0.000 0.281 89 V C -0.916 175.035 176.094 -0.238 0.000 1.041 89 V CA 0.360 62.586 62.300 -0.123 0.000 1.016 89 V CB 0.121 31.796 31.823 -0.247 0.000 0.984 89 V HN 0.626 nan 8.190 nan 0.000 0.478 90 Y N 4.769 124.983 120.300 -0.143 0.000 2.335 90 Y HA 0.540 5.089 4.550 -0.001 0.000 0.339 90 Y C -0.236 175.717 175.900 0.088 0.000 0.987 90 Y CA -0.603 57.534 58.100 0.062 0.000 1.140 90 Y CB 1.004 39.528 38.460 0.106 0.000 1.173 90 Y HN 0.526 nan 8.280 nan 0.000 0.486 91 Y N 1.554 122.126 120.300 0.454 0.000 2.360 91 Y HA 0.403 4.953 4.550 -0.001 0.000 0.337 91 Y C 0.162 176.137 175.900 0.125 0.000 1.039 91 Y CA -1.059 57.245 58.100 0.340 0.000 1.109 91 Y CB 1.252 39.962 38.460 0.418 0.000 1.201 91 Y HN 0.588 nan 8.280 nan 0.000 0.458 92 c N 3.868 122.430 118.600 -0.063 0.000 2.452 92 c HA 0.768 5.337 4.570 -0.001 0.000 0.379 92 c C 0.275 174.202 174.090 -0.272 0.000 1.275 92 c CA -0.012 55.956 56.329 -0.602 0.000 2.056 92 c CB -1.350 40.746 42.510 -0.690 0.000 2.506 92 c HN 0.935 nan 8.230 nan 0.000 0.560 93 S N 5.401 120.857 115.700 -0.406 0.000 2.720 93 S HA 0.843 5.312 4.470 -0.001 0.000 0.287 93 S C -0.980 173.469 174.600 -0.252 0.000 1.168 93 S CA -0.890 57.019 58.200 -0.485 0.000 0.832 93 S CB 1.510 63.998 63.200 -1.187 0.000 1.166 93 S HN 1.092 nan 8.310 nan 0.000 0.493 94 R N -0.725 119.666 120.500 -0.181 0.000 2.836 94 R HA 0.619 4.958 4.340 -0.001 0.000 0.269 94 R C -1.662 174.721 176.300 0.138 0.000 1.010 94 R CA -0.894 55.216 56.100 0.017 0.000 0.930 94 R CB 0.627 30.921 30.300 -0.011 0.000 1.218 94 R HN 0.597 nan 8.270 nan 0.000 0.473 95 W N 0.917 122.293 121.300 0.128 0.000 2.316 95 W HA 0.346 5.005 4.660 -0.001 0.000 0.321 95 W C 1.288 177.766 176.519 -0.069 0.000 1.203 95 W CA -0.205 57.158 57.345 0.030 0.000 1.214 95 W CB 1.393 30.881 29.460 0.046 0.000 1.169 95 W HN 1.030 nan 8.180 nan 0.000 0.561 96 G N 1.523 110.393 108.800 0.116 0.000 2.469 96 G HA2 0.221 4.180 3.960 -0.001 0.000 0.220 96 G HA3 0.221 4.180 3.960 -0.001 0.000 0.220 96 G C 0.575 175.452 174.900 -0.037 0.000 1.136 96 G CA 1.194 46.298 45.100 0.007 0.000 0.759 96 G HN 0.875 nan 8.290 nan 0.000 0.562 97 G N -1.238 107.520 108.800 -0.070 0.000 2.350 97 G HA2 0.110 4.069 3.960 -0.001 0.000 0.276 97 G HA3 0.110 4.069 3.960 -0.001 0.000 0.276 97 G C -0.015 174.775 174.900 -0.183 0.000 1.313 97 G CA 0.422 45.482 45.100 -0.067 0.000 0.903 97 G HN -0.094 nan 8.290 nan 0.000 0.490 98 D N 0.257 120.602 120.400 -0.092 0.000 2.154 98 D HA -0.074 4.566 4.640 -0.001 0.000 0.190 98 D C 1.941 178.182 176.300 -0.099 0.000 1.003 98 D CA 2.148 56.105 54.000 -0.072 0.000 0.849 98 D CB -0.429 40.371 40.800 -0.001 0.000 0.942 98 D HN 0.781 nan 8.370 nan 0.000 0.446 99 G N -1.464 107.288 108.800 -0.079 0.000 3.964 99 G HA2 0.318 4.277 3.960 -0.001 0.000 0.289 99 G HA3 0.318 4.277 3.960 -0.001 0.000 0.289 99 G C -0.660 174.208 174.900 -0.053 0.000 1.176 99 G CA -0.279 44.813 45.100 -0.013 0.000 1.553 99 G HN 0.201 nan 8.290 nan 0.000 0.588 100 Y N -1.166 118.885 120.300 -0.416 0.000 3.441 100 Y HA 0.299 4.848 4.550 -0.002 0.000 0.314 100 Y C 0.865 176.500 175.900 -0.442 0.000 0.966 100 Y CA -0.953 56.621 58.100 -0.877 0.000 1.284 100 Y CB -0.580 37.279 38.460 -1.002 0.000 1.310 100 Y HN 0.525 nan 8.280 nan 0.000 0.608 101 A N 0.734 123.520 122.820 -0.056 0.000 2.279 101 A HA 0.782 5.101 4.320 -0.001 0.000 0.303 101 A C 0.004 177.708 177.584 0.201 0.000 1.108 101 A CA -0.543 51.548 52.037 0.090 0.000 0.830 101 A CB 0.610 19.645 19.000 0.059 0.000 1.106 101 A HN 0.290 nan 8.150 nan 0.000 0.493 102 M N 2.362 122.091 119.600 0.215 0.000 2.365 102 M HA 0.140 4.619 4.480 -0.001 0.000 0.350 102 M C -0.020 176.393 176.300 0.188 0.000 1.274 102 M CA -0.417 54.957 55.300 0.123 0.000 1.252 102 M CB 0.579 33.094 32.600 -0.141 0.000 1.297 102 M HN 0.853 nan 8.290 nan 0.000 0.438 103 D N 1.260 121.740 120.400 0.133 0.000 2.289 103 D HA -0.096 4.543 4.640 -0.001 0.000 0.207 103 D C -0.354 175.920 176.300 -0.043 0.000 0.966 103 D CA 1.120 55.161 54.000 0.069 0.000 0.868 103 D CB 0.056 40.891 40.800 0.058 0.000 0.943 103 D HN 0.335 nan 8.370 nan 0.000 0.514 104 Y N -1.253 119.084 120.300 0.062 0.000 2.457 104 Y HA 0.445 4.994 4.550 -0.002 0.000 0.343 104 Y C -0.970 174.975 175.900 0.074 0.000 0.994 104 Y CA -1.192 56.975 58.100 0.112 0.000 1.031 104 Y CB 1.531 39.976 38.460 -0.026 0.000 1.246 104 Y HN -0.230 nan 8.280 nan 0.000 0.449 105 W N 0.851 122.204 121.300 0.088 0.000 2.864 105 W HA 0.728 5.387 4.660 -0.002 0.000 0.343 105 W C 0.312 176.888 176.519 0.094 0.000 1.109 105 W CA -1.419 55.953 57.345 0.045 0.000 1.192 105 W CB 1.196 30.609 29.460 -0.079 0.000 1.426 105 W HN 0.688 nan 8.180 nan 0.000 0.529 106 G N 0.835 109.840 108.800 0.342 0.000 2.563 106 G HA2 0.271 4.230 3.960 -0.001 0.000 0.283 106 G HA3 0.271 4.230 3.960 -0.001 0.000 0.283 106 G C 0.607 175.739 174.900 0.388 0.000 1.309 106 G CA -0.306 44.967 45.100 0.288 0.000 1.022 106 G HN 0.497 nan 8.290 nan 0.000 0.501 107 Q N -0.529 119.450 119.800 0.299 0.000 2.432 107 Q HA 0.242 4.581 4.340 -0.001 0.000 0.205 107 Q C 0.860 177.060 176.000 0.333 0.000 0.945 107 Q CA 0.973 56.951 55.803 0.293 0.000 0.924 107 Q CB -0.269 28.569 28.738 0.167 0.000 1.016 107 Q HN 1.819 nan 8.270 nan 0.000 0.503 108 G N 0.404 109.348 108.800 0.240 0.000 2.777 108 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.686 108 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.686 108 G C -1.092 173.774 174.900 -0.056 0.000 1.177 108 G CA -0.093 44.904 45.100 -0.171 0.000 0.775 108 G HN 0.308 nan 8.290 nan 0.000 0.613 109 T N 1.105 115.648 114.554 -0.018 0.000 2.848 109 T HA 0.570 4.919 4.350 -0.001 0.000 0.285 109 T C -0.156 174.566 174.700 0.036 0.000 0.995 109 T CA -0.466 61.653 62.100 0.030 0.000 0.970 109 T CB 1.140 70.053 68.868 0.076 0.000 0.976 109 T HN 1.408 nan 8.240 nan 0.000 0.441 110 L N 6.725 127.954 121.223 0.010 0.000 2.290 110 L HA 0.644 4.983 4.340 -0.001 0.000 0.284 110 L C -0.892 175.991 176.870 0.023 0.000 1.078 110 L CA 0.010 54.865 54.840 0.026 0.000 0.815 110 L CB 0.779 42.832 42.059 -0.011 0.000 1.162 110 L HN 0.423 nan 8.230 nan 0.000 0.435 111 V N 4.514 124.479 119.914 0.086 0.000 2.384 111 V HA 0.462 4.581 4.120 -0.001 0.000 0.287 111 V C -0.011 176.119 176.094 0.060 0.000 1.020 111 V CA -0.448 61.861 62.300 0.015 0.000 0.850 111 V CB 1.505 33.268 31.823 -0.100 0.000 0.987 111 V HN 0.845 nan 8.190 nan 0.000 0.436 112 T N 4.665 119.228 114.554 0.016 0.000 2.809 112 T HA 0.444 4.793 4.350 -0.001 0.000 0.296 112 T C -0.278 174.459 174.700 0.062 0.000 1.015 112 T CA -0.333 61.791 62.100 0.039 0.000 0.954 112 T CB 1.306 70.158 68.868 -0.027 0.000 0.950 112 T HN 0.309 nan 8.240 nan 0.000 0.450 113 V N 3.631 123.600 119.914 0.092 0.000 2.364 113 V HA 0.774 4.894 4.120 -0.001 0.000 0.272 113 V C 0.205 176.371 176.094 0.121 0.000 1.036 113 V CA -0.251 62.103 62.300 0.089 0.000 0.880 113 V CB 0.982 32.856 31.823 0.085 0.000 0.991 113 V HN 0.949 nan 8.190 nan 0.000 0.460 114 S N 3.022 118.799 115.700 0.129 0.000 2.597 114 S HA 0.313 4.782 4.470 -0.001 0.000 0.274 114 S C 0.499 175.169 174.600 0.116 0.000 1.132 114 S CA 0.104 58.395 58.200 0.153 0.000 0.835 114 S CB 1.872 65.253 63.200 0.301 0.000 1.092 114 S HN 0.885 nan 8.310 nan 0.000 0.457 115 S N 1.643 117.381 115.700 0.064 0.000 2.556 115 S HA 0.526 4.995 4.470 -0.001 0.000 0.216 115 S C 0.854 175.454 174.600 -0.001 0.000 0.970 115 S CA 0.233 58.451 58.200 0.030 0.000 0.912 115 S CB -0.087 63.117 63.200 0.007 0.000 0.790 115 S HN 1.234 nan 8.310 nan 0.000 0.504 116 A N 2.360 125.155 122.820 -0.042 0.000 2.386 116 A HA 0.636 4.955 4.320 -0.001 0.000 0.248 116 A C 0.632 178.218 177.584 0.004 0.000 1.082 116 A CA -0.305 51.619 52.037 -0.188 0.000 0.789 116 A CB 0.268 18.849 19.000 -0.699 0.000 1.025 116 A HN 0.599 nan 8.150 nan 0.000 0.490 117 S N 0.559 116.257 115.700 -0.005 0.000 2.690 117 S HA 0.599 5.068 4.470 -0.001 0.000 0.291 117 S C 0.165 174.921 174.600 0.260 0.000 1.138 117 S CA -0.533 57.742 58.200 0.124 0.000 1.013 117 S CB 0.884 64.121 63.200 0.063 0.000 1.053 117 S HN 0.695 nan 8.310 nan 0.000 0.539 118 T N 1.894 116.600 114.554 0.253 0.000 2.930 118 T HA 0.385 4.734 4.350 -0.001 0.000 0.306 118 T C -0.090 174.766 174.700 0.260 0.000 1.045 118 T CA 0.112 62.388 62.100 0.294 0.000 1.134 118 T CB 0.114 69.087 68.868 0.175 0.000 0.961 118 T HN 0.674 nan 8.240 nan 0.000 0.545 119 K N 1.521 122.121 120.400 0.334 0.000 2.553 119 K HA 0.533 4.852 4.320 -0.001 0.000 0.250 119 K C -0.089 176.680 176.600 0.281 0.000 0.953 119 K CA -0.468 55.969 56.287 0.250 0.000 0.800 119 K CB 1.284 33.903 32.500 0.198 0.000 1.243 119 K HN 0.668 nan 8.250 nan 0.000 0.435 120 G N 4.217 113.148 108.800 0.217 0.000 2.483 120 G HA2 0.341 4.300 3.960 -0.001 0.000 0.248 120 G HA3 0.341 4.300 3.960 -0.001 0.000 0.248 120 G C -2.281 172.660 174.900 0.068 0.000 1.248 120 G CA -1.064 44.144 45.100 0.179 0.000 0.838 120 G HN 0.539 nan 8.290 nan 0.000 0.566 121 P HA 0.216 nan 4.420 nan 0.000 0.274 121 P C -0.284 176.955 177.300 -0.102 0.000 1.237 121 P CA -0.364 62.706 63.100 -0.050 0.000 0.793 121 P CB 1.284 32.853 31.700 -0.218 0.000 0.977 122 S N 0.159 115.770 115.700 -0.147 0.000 2.585 122 S HA 0.428 4.897 4.470 -0.001 0.000 0.277 122 S C -0.114 174.131 174.600 -0.593 0.000 1.241 122 S CA -0.588 57.378 58.200 -0.391 0.000 1.041 122 S CB 0.768 63.717 63.200 -0.417 0.000 0.987 122 S HN 0.222 nan 8.310 nan 0.000 0.512 123 V N 3.571 123.055 119.914 -0.717 0.000 2.407 123 V HA 0.502 4.621 4.120 -0.001 0.000 0.291 123 V C -1.061 174.670 176.094 -0.605 0.000 1.018 123 V CA -0.556 61.430 62.300 -0.524 0.000 0.842 123 V CB 0.368 32.022 31.823 -0.281 0.000 0.996 123 V HN 0.781 nan 8.190 nan 0.000 0.426 124 F N 5.707 125.668 119.950 0.018 0.000 2.538 124 F HA 0.685 5.211 4.527 -0.002 0.000 0.325 124 F C -2.187 173.636 175.800 0.040 0.000 1.066 124 F CA -2.718 55.299 58.000 0.028 0.000 0.946 124 F CB 2.306 41.326 39.000 0.032 0.000 1.199 124 F HN 0.276 nan 8.300 nan 0.000 0.473 125 P HA 0.268 nan 4.420 nan 0.000 0.284 125 P C -1.073 176.327 177.300 0.167 0.000 1.253 125 P CA -0.296 62.908 63.100 0.173 0.000 0.800 125 P CB 1.402 33.189 31.700 0.145 0.000 0.961 126 L N 2.417 123.740 121.223 0.167 0.000 2.287 126 L HA 0.490 4.829 4.340 -0.001 0.000 0.280 126 L C 0.772 177.709 176.870 0.112 0.000 1.055 126 L CA -0.658 54.262 54.840 0.134 0.000 0.863 126 L CB 0.604 42.750 42.059 0.145 0.000 1.245 126 L HN 0.366 nan 8.230 nan 0.000 0.432 127 A N 5.697 128.569 122.820 0.086 0.000 2.331 127 A HA 0.748 5.067 4.320 -0.001 0.000 0.283 127 A C -2.143 175.468 177.584 0.045 0.000 1.142 127 A CA -1.079 51.001 52.037 0.071 0.000 0.812 127 A CB 0.035 19.075 19.000 0.066 0.000 1.074 127 A HN 0.442 nan 8.150 nan 0.000 0.497 128 P HA 0.542 nan 4.420 nan 0.000 0.281 128 P C -0.467 176.843 177.300 0.017 0.000 1.249 128 P CA -0.139 62.968 63.100 0.011 0.000 0.810 128 P CB 1.610 33.303 31.700 -0.013 0.000 1.008 129 S N 0.374 116.080 115.700 0.010 0.000 2.636 129 S HA 0.650 5.119 4.470 -0.001 0.000 0.266 129 S C -0.851 173.753 174.600 0.007 0.000 1.147 129 S CA -0.444 57.763 58.200 0.012 0.000 0.815 129 S CB 0.761 63.970 63.200 0.015 0.000 1.119 129 S HN 0.663 nan 8.310 nan 0.000 0.470 137 T N 0.381 114.928 114.554 -0.012 0.000 2.893 137 T HA 0.794 5.143 4.350 -0.001 0.000 0.293 137 T C -0.044 174.638 174.700 -0.031 0.000 1.027 137 T CA -0.068 62.019 62.100 -0.022 0.000 0.988 137 T CB 2.222 71.076 68.868 -0.023 0.000 1.043 137 T HN 0.929 nan 8.240 nan 0.000 0.461 138 A N 1.711 124.500 122.820 -0.052 0.000 2.320 138 A HA 0.942 5.262 4.320 -0.001 0.000 0.334 138 A C -0.317 177.206 177.584 -0.101 0.000 1.147 138 A CA -0.853 51.144 52.037 -0.068 0.000 0.820 138 A CB 0.925 19.878 19.000 -0.077 0.000 1.218 138 A HN 1.120 nan 8.150 nan 0.000 0.482 139 A N 1.015 123.784 122.820 -0.086 0.000 2.355 139 A HA 0.776 5.095 4.320 -0.001 0.000 0.317 139 A C -0.788 176.735 177.584 -0.102 0.000 1.094 139 A CA -0.439 51.540 52.037 -0.096 0.000 0.764 139 A CB 0.593 19.571 19.000 -0.036 0.000 1.230 139 A HN 1.971 nan 8.150 nan 0.000 0.448 140 L N -0.385 120.744 121.223 -0.156 0.000 2.540 140 L HA 1.073 5.412 4.340 -0.001 0.000 0.256 140 L C -0.096 176.752 176.870 -0.037 0.000 1.001 140 L CA -0.085 54.702 54.840 -0.089 0.000 0.843 140 L CB 1.437 43.414 42.059 -0.135 0.000 1.436 140 L HN 1.257 nan 8.230 nan 0.000 0.410 141 G N -1.034 107.881 108.800 0.192 0.000 2.606 141 G HA2 0.627 4.586 3.960 -0.001 0.000 0.300 141 G HA3 0.627 4.586 3.960 -0.001 0.000 0.300 141 G C -1.975 173.187 174.900 0.436 0.000 1.360 141 G CA -0.487 44.871 45.100 0.431 0.000 0.783 141 G HN 0.827 nan 8.290 nan 0.000 0.484 142 c N -0.455 118.363 118.600 0.362 0.000 2.547 142 c HA 0.664 5.233 4.570 -0.001 0.000 0.313 142 c C -0.465 173.716 174.090 0.153 0.000 1.191 142 c CA -0.582 55.846 56.329 0.166 0.000 1.474 142 c CB 0.791 43.285 42.510 -0.028 0.000 2.081 142 c HN 0.758 nan 8.230 nan 0.000 0.476 143 L N 4.256 125.567 121.223 0.147 0.000 2.255 143 L HA 0.604 4.943 4.340 -0.001 0.000 0.289 143 L C -0.464 176.458 176.870 0.088 0.000 1.046 143 L CA 0.277 55.214 54.840 0.162 0.000 0.816 143 L CB 0.874 43.077 42.059 0.239 0.000 1.197 143 L HN 0.542 nan 8.230 nan 0.000 0.427 144 V N 5.905 125.863 119.914 0.072 0.000 2.334 144 V HA 0.409 4.528 4.120 -0.001 0.000 0.267 144 V C 0.092 176.272 176.094 0.143 0.000 1.040 144 V CA -0.555 61.746 62.300 0.001 0.000 0.866 144 V CB 0.736 32.505 31.823 -0.090 0.000 1.019 144 V HN 0.755 nan 8.190 nan 0.000 0.468 145 K N 3.246 123.719 120.400 0.122 0.000 2.316 145 K HA 0.492 4.811 4.320 -0.001 0.000 0.251 145 K C -0.679 176.050 176.600 0.216 0.000 0.934 145 K CA -0.508 55.908 56.287 0.215 0.000 0.802 145 K CB 1.218 33.879 32.500 0.267 0.000 1.171 145 K HN 0.568 nan 8.250 nan 0.000 0.426 146 D N 2.219 122.736 120.400 0.196 0.000 2.760 146 D HA -0.215 4.424 4.640 -0.001 0.000 0.244 146 D C -1.312 175.090 176.300 0.171 0.000 1.123 146 D CA 1.323 55.400 54.000 0.129 0.000 0.719 146 D CB -1.449 39.421 40.800 0.118 0.000 1.045 146 D HN 0.525 nan 8.370 nan 0.000 0.426 147 Y N -1.619 118.718 120.300 0.061 0.000 2.602 147 Y HA 0.813 5.362 4.550 -0.002 0.000 0.342 147 Y C -1.050 174.994 175.900 0.240 0.000 1.029 147 Y CA -1.670 56.442 58.100 0.020 0.000 1.080 147 Y CB 1.746 40.036 38.460 -0.283 0.000 1.284 147 Y HN -0.044 nan 8.280 nan 0.000 0.485 148 F N 2.992 123.035 119.950 0.155 0.000 2.690 148 F HA 0.603 5.129 4.527 -0.001 0.000 0.311 148 F C -3.018 172.997 175.800 0.358 0.000 1.111 148 F CA -1.977 56.150 58.000 0.212 0.000 1.003 148 F CB 2.260 41.322 39.000 0.103 0.000 1.283 148 F HN 0.453 nan 8.300 nan 0.000 0.442 149 P HA 0.194 nan 4.420 nan 0.000 0.282 149 P C -1.012 176.199 177.300 -0.148 0.000 1.287 149 P CA -0.196 62.350 63.100 -0.924 0.000 0.792 149 P CB 0.825 32.047 31.700 -0.796 0.000 1.163 150 E N 0.712 120.723 120.200 -0.315 0.000 2.418 150 E HA 0.157 4.506 4.350 -0.001 0.000 0.261 150 E C -1.939 174.640 176.600 -0.036 0.000 1.070 150 E CA -0.771 55.508 56.400 -0.202 0.000 0.931 150 E CB -0.358 29.064 29.700 -0.463 0.000 0.954 150 E HN 0.315 nan 8.360 nan 0.000 0.439 151 P HA 0.400 nan 4.420 nan 0.000 0.295 151 P C -1.403 175.959 177.300 0.104 0.000 1.303 151 P CA -0.673 62.462 63.100 0.058 0.000 0.907 151 P CB 1.409 33.108 31.700 -0.001 0.000 1.322 152 V N -0.357 119.543 119.914 -0.022 0.000 2.789 152 V HA 0.457 4.576 4.120 -0.001 0.000 0.311 152 V C -0.087 175.961 176.094 -0.077 0.000 1.073 152 V CA -0.411 61.815 62.300 -0.123 0.000 0.921 152 V CB 2.016 33.589 31.823 -0.417 0.000 1.009 152 V HN 0.598 nan 8.190 nan 0.000 0.426 153 T N 2.967 117.479 114.554 -0.070 0.000 2.875 153 T HA 0.729 5.078 4.350 -0.001 0.000 0.284 153 T C -0.489 174.161 174.700 -0.085 0.000 0.995 153 T CA -0.589 61.479 62.100 -0.054 0.000 1.060 153 T CB 1.737 70.581 68.868 -0.039 0.000 0.967 153 T HN 0.399 nan 8.240 nan 0.000 0.476 154 V N 2.596 122.470 119.914 -0.067 0.000 2.577 154 V HA 0.690 4.809 4.120 -0.001 0.000 0.303 154 V C 0.052 176.096 176.094 -0.083 0.000 1.042 154 V CA -0.860 61.367 62.300 -0.121 0.000 0.872 154 V CB 1.667 33.424 31.823 -0.110 0.000 0.998 154 V HN 1.147 nan 8.190 nan 0.000 0.423 155 S N 2.741 118.352 115.700 -0.149 0.000 2.751 155 S HA 0.853 5.322 4.470 -0.001 0.000 0.310 155 S C -1.632 172.848 174.600 -0.199 0.000 1.128 155 S CA -0.760 57.414 58.200 -0.043 0.000 0.931 155 S CB 2.002 65.201 63.200 -0.001 0.000 1.177 155 S HN 0.530 nan 8.310 nan 0.000 0.530 156 W N 0.354 121.666 121.300 0.020 0.000 2.785 156 W HA 0.536 5.195 4.660 -0.001 0.000 0.333 156 W C -0.374 176.172 176.519 0.045 0.000 1.062 156 W CA -0.293 57.079 57.345 0.045 0.000 1.233 156 W CB 0.926 30.423 29.460 0.062 0.000 1.413 156 W HN 0.816 nan 8.180 nan 0.000 0.489 157 N N 1.825 120.675 118.700 0.250 0.000 2.714 157 N HA -0.235 4.504 4.740 -0.001 0.000 0.252 157 N C 0.112 175.672 175.510 0.083 0.000 1.014 157 N CA 1.670 54.807 53.050 0.146 0.000 0.735 157 N CB -1.574 37.005 38.487 0.153 0.000 0.924 157 N HN 0.534 nan 8.380 nan 0.000 0.540 158 S N -2.615 113.113 115.700 0.047 0.000 3.641 158 S HA -0.135 4.334 4.470 -0.001 0.000 0.346 158 S C 1.353 175.975 174.600 0.036 0.000 1.074 158 S CA 1.765 59.979 58.200 0.023 0.000 1.026 158 S CB -1.562 61.646 63.200 0.013 0.000 0.908 158 S HN 1.633 nan 8.310 nan 0.000 0.479 159 G N -0.561 108.276 108.800 0.063 0.000 2.176 159 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.253 159 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.253 159 G C 0.812 175.754 174.900 0.069 0.000 0.979 159 G CA 0.869 46.008 45.100 0.065 0.000 0.641 159 G HN 1.699 nan 8.290 nan 0.000 0.530 160 A N -0.991 121.874 122.820 0.075 0.000 2.067 160 A HA 0.606 4.925 4.320 -0.001 0.000 0.217 160 A C 1.109 178.737 177.584 0.074 0.000 1.156 160 A CA 1.584 53.658 52.037 0.061 0.000 0.683 160 A CB 0.113 19.142 19.000 0.048 0.000 0.808 160 A HN 1.245 nan 8.150 nan 0.000 0.455 161 L N 0.822 122.116 121.223 0.119 0.000 2.294 161 L HA 0.484 4.824 4.340 -0.001 0.000 0.283 161 L C 0.863 177.786 176.870 0.088 0.000 1.015 161 L CA 0.832 55.737 54.840 0.108 0.000 0.831 161 L CB 1.512 43.669 42.059 0.164 0.000 1.217 161 L HN 0.247 nan 8.230 nan 0.000 0.420 162 T N -1.378 113.191 114.554 0.025 0.000 2.969 162 T HA 0.221 4.570 4.350 -0.001 0.000 0.258 162 T C 0.755 175.414 174.700 -0.069 0.000 0.962 162 T CA 0.010 62.107 62.100 -0.004 0.000 0.903 162 T CB -0.022 68.851 68.868 0.007 0.000 1.177 162 T HN 0.393 nan 8.240 nan 0.000 0.511 163 S N 1.252 116.912 115.700 -0.067 0.000 2.516 163 S HA 0.478 4.947 4.470 -0.001 0.000 0.282 163 S C 1.515 176.027 174.600 -0.146 0.000 1.286 163 S CA 0.699 58.844 58.200 -0.091 0.000 1.066 163 S CB 0.133 63.298 63.200 -0.058 0.000 0.884 163 S HN 1.130 nan 8.310 nan 0.000 0.491 164 G N 2.461 111.150 108.800 -0.186 0.000 2.179 164 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.260 164 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.260 164 G C 0.161 174.846 174.900 -0.358 0.000 0.977 164 G CA 0.083 45.044 45.100 -0.232 0.000 0.641 164 G HN 0.705 nan 8.290 nan 0.000 0.533 165 V N 2.581 122.272 119.914 -0.371 0.000 2.530 165 V HA 0.456 4.575 4.120 -0.001 0.000 0.282 165 V C 0.282 176.085 176.094 -0.485 0.000 1.048 165 V CA -0.345 61.744 62.300 -0.351 0.000 0.997 165 V CB 1.227 32.939 31.823 -0.184 0.000 0.987 165 V HN 0.357 nan 8.190 nan 0.000 0.477 166 H N 2.377 121.362 119.070 -0.142 0.000 2.658 166 H HA 0.388 4.943 4.556 -0.002 0.000 0.337 166 H C -0.431 174.759 175.328 -0.230 0.000 1.009 166 H CA -0.408 55.483 56.048 -0.261 0.000 1.231 166 H CB 2.003 31.493 29.762 -0.453 0.000 1.508 166 H HN 0.526 nan 8.280 nan 0.000 0.517 167 T N 4.927 119.438 114.554 -0.072 0.000 2.756 167 T HA 0.284 4.633 4.350 -0.001 0.000 0.290 167 T C 0.157 174.829 174.700 -0.047 0.000 0.985 167 T CA -0.480 61.634 62.100 0.024 0.000 0.955 167 T CB 0.115 69.036 68.868 0.089 0.000 0.930 167 T HN 0.182 nan 8.240 nan 0.000 0.451 168 F N 4.132 124.158 119.950 0.128 0.000 2.389 168 F HA 0.380 4.906 4.527 -0.001 0.000 0.337 168 F C -1.604 174.252 175.800 0.093 0.000 1.112 168 F CA -2.267 55.794 58.000 0.101 0.000 1.192 168 F CB 0.270 39.325 39.000 0.092 0.000 1.185 168 F HN 0.342 nan 8.300 nan 0.000 0.552 169 P HA 0.102 nan 4.420 nan 0.000 0.265 169 P C -0.832 176.591 177.300 0.205 0.000 1.193 169 P CA -0.258 62.953 63.100 0.185 0.000 0.765 169 P CB 0.340 32.131 31.700 0.152 0.000 0.823 170 A N 3.027 125.951 122.820 0.174 0.000 2.483 170 A HA 0.378 4.697 4.320 -0.001 0.000 0.238 170 A C 0.297 178.028 177.584 0.245 0.000 1.070 170 A CA -0.102 52.067 52.037 0.219 0.000 0.770 170 A CB -0.263 18.824 19.000 0.144 0.000 1.008 170 A HN 0.484 nan 8.150 nan 0.000 0.497 171 V N 0.987 121.046 119.914 0.241 0.000 2.628 171 V HA 0.678 4.797 4.120 -0.001 0.000 0.306 171 V C -0.343 175.832 176.094 0.135 0.000 1.045 171 V CA -1.126 61.281 62.300 0.178 0.000 0.905 171 V CB 1.374 33.252 31.823 0.092 0.000 0.997 171 V HN 0.846 nan 8.190 nan 0.000 0.436 172 L N 4.412 125.647 121.223 0.020 0.000 2.283 172 L HA 0.465 4.804 4.340 -0.001 0.000 0.287 172 L C 0.436 177.215 176.870 -0.152 0.000 1.073 172 L CA 0.386 55.075 54.840 -0.253 0.000 0.822 172 L CB 0.478 42.360 42.059 -0.294 0.000 1.186 172 L HN 0.914 nan 8.230 nan 0.000 0.436 173 Q N 1.843 121.547 119.800 -0.160 0.000 2.417 173 Q HA 0.128 4.467 4.340 -0.001 0.000 0.241 173 Q C 1.318 177.253 176.000 -0.109 0.000 1.008 173 Q CA 0.514 56.259 55.803 -0.098 0.000 0.901 173 Q CB 0.734 29.428 28.738 -0.073 0.000 1.259 173 Q HN 0.829 nan 8.270 nan 0.000 0.489 174 S N -0.621 115.035 115.700 -0.074 0.000 2.474 174 S HA -0.165 4.305 4.470 -0.001 0.000 0.235 174 S C 1.724 176.275 174.600 -0.082 0.000 0.997 174 S CA 1.114 59.272 58.200 -0.070 0.000 0.949 174 S CB -0.279 62.892 63.200 -0.048 0.000 0.766 174 S HN 0.666 nan 8.310 nan 0.000 0.517 175 S N 0.751 116.400 115.700 -0.085 0.000 2.515 175 S HA 0.329 4.798 4.470 -0.001 0.000 0.231 175 S C 1.706 176.223 174.600 -0.137 0.000 0.987 175 S CA 0.640 58.785 58.200 -0.091 0.000 0.936 175 S CB -0.885 62.274 63.200 -0.068 0.000 0.766 175 S HN 1.542 nan 8.310 nan 0.000 0.528 176 G N 0.378 109.073 108.800 -0.175 0.000 2.157 176 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.239 176 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.239 176 G C -0.180 174.534 174.900 -0.309 0.000 0.982 176 G CA 0.192 45.140 45.100 -0.254 0.000 0.650 176 G HN 0.543 nan 8.290 nan 0.000 0.527 177 L N -0.180 120.903 121.223 -0.233 0.000 2.331 177 L HA 0.672 5.011 4.340 -0.001 0.000 0.275 177 L C 0.495 177.198 176.870 -0.279 0.000 1.022 177 L CA -1.558 53.175 54.840 -0.178 0.000 0.812 177 L CB 1.077 43.093 42.059 -0.072 0.000 1.257 177 L HN 0.080 nan 8.230 nan 0.000 0.435 178 Y N 0.513 120.632 120.300 -0.302 0.000 2.300 178 Y HA 0.370 4.919 4.550 -0.001 0.000 0.328 178 Y C 0.648 176.336 175.900 -0.354 0.000 1.270 178 Y CA 0.298 58.127 58.100 -0.453 0.000 1.352 178 Y CB 1.618 39.571 38.460 -0.844 0.000 1.286 178 Y HN 0.472 nan 8.280 nan 0.000 0.536 179 S N 2.552 118.322 115.700 0.117 0.000 2.572 179 S HA 0.719 5.188 4.470 -0.001 0.000 0.274 179 S C -1.751 173.012 174.600 0.272 0.000 1.150 179 S CA -0.712 57.630 58.200 0.237 0.000 0.944 179 S CB 0.394 63.681 63.200 0.145 0.000 1.071 179 S HN 0.556 nan 8.310 nan 0.000 0.479 180 L N 1.610 123.017 121.223 0.307 0.000 2.341 180 L HA 0.971 5.310 4.340 -0.001 0.000 0.254 180 L C -0.594 176.401 176.870 0.209 0.000 1.040 180 L CA -0.511 54.477 54.840 0.247 0.000 0.837 180 L CB 1.559 43.778 42.059 0.267 0.000 1.425 180 L HN 0.425 nan 8.230 nan 0.000 0.414 181 S N -0.125 115.721 115.700 0.242 0.000 2.600 181 S HA 0.829 5.298 4.470 -0.001 0.000 0.300 181 S C -0.864 173.980 174.600 0.407 0.000 1.087 181 S CA -0.667 57.694 58.200 0.269 0.000 0.965 181 S CB 1.652 64.967 63.200 0.192 0.000 1.089 181 S HN 0.833 nan 8.310 nan 0.000 0.496 182 S N 1.377 117.304 115.700 0.377 0.000 2.614 182 S HA 0.729 5.198 4.470 -0.001 0.000 0.288 182 S C -0.804 174.108 174.600 0.520 0.000 1.137 182 S CA -0.599 57.862 58.200 0.436 0.000 0.992 182 S CB 0.493 63.932 63.200 0.398 0.000 1.026 182 S HN 0.792 nan 8.310 nan 0.000 0.486 183 V N 2.251 122.381 119.914 0.359 0.000 3.074 183 V HA 1.022 5.141 4.120 -0.001 0.000 0.314 183 V C -0.684 175.324 176.094 -0.143 0.000 1.117 183 V CA -0.739 61.654 62.300 0.156 0.000 1.014 183 V CB 1.537 33.489 31.823 0.215 0.000 1.057 183 V HN 0.814 nan 8.190 nan 0.000 0.438 184 V N 1.866 121.561 119.914 -0.364 0.000 2.891 184 V HA 0.788 4.907 4.120 -0.001 0.000 0.304 184 V C -0.236 175.647 176.094 -0.352 0.000 1.171 184 V CA 0.569 62.573 62.300 -0.493 0.000 0.943 184 V CB 2.490 33.728 31.823 -0.974 0.000 1.037 184 V HN 1.555 nan 8.190 nan 0.000 0.427 185 T N 3.877 118.286 114.554 -0.241 0.000 2.829 185 T HA 0.830 5.179 4.350 -0.001 0.000 0.282 185 T C -0.291 174.293 174.700 -0.193 0.000 0.990 185 T CA -0.037 61.955 62.100 -0.180 0.000 1.028 185 T CB 1.356 70.172 68.868 -0.087 0.000 0.951 185 T HN 1.747 nan 8.240 nan 0.000 0.460 186 V N -0.959 118.844 119.914 -0.184 0.000 3.167 186 V HA 0.921 5.040 4.120 -0.001 0.000 0.310 186 V C -3.173 172.882 176.094 -0.065 0.000 1.207 186 V CA -3.142 59.078 62.300 -0.133 0.000 1.059 186 V CB 1.750 33.443 31.823 -0.217 0.000 1.079 186 V HN 0.745 nan 8.190 nan 0.000 0.446 187 P HA 0.334 nan 4.420 nan 0.000 0.286 187 P C 0.669 177.979 177.300 0.015 0.000 1.269 187 P CA -0.031 63.071 63.100 0.002 0.000 0.787 187 P CB 1.471 33.182 31.700 0.017 0.000 0.920 188 S N 1.438 117.142 115.700 0.005 0.000 2.465 188 S HA -0.190 4.279 4.470 -0.001 0.000 0.241 188 S C 1.779 176.398 174.600 0.032 0.000 1.000 188 S CA 1.383 59.591 58.200 0.013 0.000 0.964 188 S CB -1.340 61.863 63.200 0.005 0.000 0.763 188 S HN 0.590 nan 8.310 nan 0.000 0.512 189 S N 2.869 118.588 115.700 0.032 0.000 2.399 189 S HA -0.168 4.301 4.470 -0.001 0.000 0.231 189 S C 2.009 176.639 174.600 0.051 0.000 1.022 189 S CA 1.267 59.487 58.200 0.035 0.000 0.983 189 S CB -1.118 62.098 63.200 0.026 0.000 0.803 189 S HN 0.797 nan 8.310 nan 0.000 0.480 190 S N 1.370 117.117 115.700 0.077 0.000 2.447 190 S HA 0.104 4.573 4.470 -0.001 0.000 0.233 190 S C 0.544 175.220 174.600 0.128 0.000 1.006 190 S CA -0.095 58.168 58.200 0.105 0.000 0.957 190 S CB -0.917 62.392 63.200 0.182 0.000 0.773 190 S HN 0.334 nan 8.310 nan 0.000 0.507 191 L N 2.811 124.112 121.223 0.130 0.000 2.534 191 L HA 0.423 4.762 4.340 -0.001 0.000 0.271 191 L C 1.632 178.552 176.870 0.084 0.000 1.178 191 L CA 1.430 56.348 54.840 0.130 0.000 0.907 191 L CB -0.496 41.616 42.059 0.089 0.000 1.164 191 L HN 0.494 nan 8.230 nan 0.000 0.482 192 G N 1.846 110.696 108.800 0.082 0.000 2.358 192 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.224 192 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.224 192 G C 1.019 175.936 174.900 0.028 0.000 1.073 192 G CA 0.434 45.564 45.100 0.050 0.000 0.635 192 G HN 0.520 nan 8.290 nan 0.000 0.509 193 T N 0.430 114.998 114.554 0.023 0.000 2.684 193 T HA 0.164 4.513 4.350 -0.001 0.000 0.253 193 T C 1.179 175.860 174.700 -0.032 0.000 1.057 193 T CA 1.689 63.788 62.100 -0.000 0.000 1.162 193 T CB -0.085 68.785 68.868 0.003 0.000 0.868 193 T HN 0.649 nan 8.240 nan 0.000 0.409 194 Q N 2.440 122.201 119.800 -0.065 0.000 2.257 194 Q HA 0.361 4.700 4.340 -0.001 0.000 0.255 194 Q C -0.365 175.471 176.000 -0.275 0.000 0.920 194 Q CA -0.609 55.081 55.803 -0.187 0.000 0.927 194 Q CB 1.020 29.601 28.738 -0.262 0.000 1.229 194 Q HN 0.451 nan 8.270 nan 0.000 0.433 195 T N 0.995 115.395 114.554 -0.257 0.000 2.918 195 T HA 0.446 4.795 4.350 -0.001 0.000 0.283 195 T C -0.834 173.664 174.700 -0.336 0.000 1.001 195 T CA -0.343 61.658 62.100 -0.164 0.000 1.041 195 T CB 0.568 69.413 68.868 -0.038 0.000 1.028 195 T HN 0.503 nan 8.240 nan 0.000 0.511 196 Y N 0.591 120.960 120.300 0.115 0.000 2.361 196 Y HA 0.656 5.206 4.550 -0.002 0.000 0.337 196 Y C -0.017 176.018 175.900 0.224 0.000 0.965 196 Y CA -1.187 57.032 58.100 0.198 0.000 1.091 196 Y CB 1.747 40.340 38.460 0.222 0.000 1.182 196 Y HN 0.567 nan 8.280 nan 0.000 0.450 197 I N 3.478 124.257 120.570 0.348 0.000 2.582 197 I HA 0.423 4.592 4.170 -0.001 0.000 0.292 197 I C -0.775 175.305 176.117 -0.062 0.000 1.066 197 I CA -1.010 60.370 61.300 0.132 0.000 1.053 197 I CB 1.821 39.848 38.000 0.045 0.000 1.241 197 I HN 0.678 nan 8.210 nan 0.000 0.421 198 c N 2.394 120.737 118.600 -0.429 0.000 2.329 198 c HA 0.575 5.144 4.570 -0.001 0.000 0.329 198 c C -0.219 173.595 174.090 -0.460 0.000 1.275 198 c CA -0.852 54.942 56.329 -0.892 0.000 1.726 198 c CB -0.271 41.382 42.510 -1.428 0.000 2.291 198 c HN 0.808 nan 8.230 nan 0.000 0.514 199 N N 2.213 120.683 118.700 -0.382 0.000 2.589 199 N HA 0.484 5.223 4.740 -0.001 0.000 0.232 199 N C -0.618 174.763 175.510 -0.214 0.000 1.015 199 N CA -0.382 52.535 53.050 -0.222 0.000 0.931 199 N CB 1.292 39.695 38.487 -0.139 0.000 1.150 199 N HN 0.644 nan 8.380 nan 0.000 0.512 200 V N 2.031 121.826 119.914 -0.199 0.000 2.567 200 V HA 0.385 4.504 4.120 -0.001 0.000 0.289 200 V C 0.020 176.037 176.094 -0.127 0.000 1.049 200 V CA -0.555 61.638 62.300 -0.180 0.000 0.969 200 V CB 1.332 33.035 31.823 -0.201 0.000 0.995 200 V HN 0.670 nan 8.190 nan 0.000 0.471 201 N N 2.002 120.637 118.700 -0.108 0.000 2.454 201 N HA 0.308 5.047 4.740 -0.001 0.000 0.291 201 N C -1.527 173.969 175.510 -0.022 0.000 1.079 201 N CA -0.521 52.491 53.050 -0.063 0.000 0.893 201 N CB 1.466 39.918 38.487 -0.059 0.000 1.512 201 N HN 0.805 nan 8.380 nan 0.000 0.497 202 H N 2.285 121.279 119.070 -0.126 0.000 2.716 202 H HA 0.381 4.936 4.556 -0.002 0.000 0.260 202 H C 0.334 175.623 175.328 -0.066 0.000 1.280 202 H CA -0.281 55.695 56.048 -0.120 0.000 1.506 202 H CB 0.628 30.303 29.762 -0.145 0.000 1.514 202 H HN 0.473 nan 8.280 nan 0.000 0.502 203 K N 2.986 123.257 120.400 -0.215 0.000 2.209 203 K HA -0.036 4.283 4.320 -0.001 0.000 0.204 203 K C -0.975 175.458 176.600 -0.279 0.000 1.048 203 K CA 1.129 57.299 56.287 -0.196 0.000 0.940 203 K CB -0.338 32.089 32.500 -0.121 0.000 0.729 203 K HN 0.476 nan 8.250 nan 0.000 0.451 204 P HA -0.157 nan 4.420 nan 0.000 0.218 204 P C 0.806 177.946 177.300 -0.266 0.000 1.148 204 P CA 1.394 64.252 63.100 -0.403 0.000 0.822 204 P CB 0.145 31.530 31.700 -0.525 0.000 0.784 205 S N -2.985 112.540 115.700 -0.293 0.000 2.593 205 S HA 0.151 4.620 4.470 -0.001 0.000 0.236 205 S C 0.434 175.019 174.600 -0.025 0.000 0.991 205 S CA -0.467 57.714 58.200 -0.032 0.000 0.963 205 S CB -1.365 61.937 63.200 0.170 0.000 0.865 205 S HN 0.051 nan 8.310 nan 0.000 0.488 206 N N 1.522 120.177 118.700 -0.075 0.000 2.702 206 N HA -0.136 4.603 4.740 -0.001 0.000 0.255 206 N C -0.988 174.512 175.510 -0.017 0.000 0.983 206 N CA 0.973 53.995 53.050 -0.047 0.000 0.768 206 N CB -1.203 37.263 38.487 -0.036 0.000 0.918 206 N HN 0.425 nan 8.380 nan 0.000 0.540 207 T N 0.908 115.466 114.554 0.006 0.000 2.837 207 T HA 0.410 4.759 4.350 -0.001 0.000 0.285 207 T C 0.245 174.942 174.700 -0.006 0.000 0.984 207 T CA -0.218 61.894 62.100 0.020 0.000 1.049 207 T CB 1.719 70.628 68.868 0.068 0.000 0.947 207 T HN 0.130 nan 8.240 nan 0.000 0.472 208 K N 2.783 123.166 120.400 -0.028 0.000 2.695 208 K HA 0.555 4.874 4.320 -0.001 0.000 0.255 208 K C -1.904 174.662 176.600 -0.057 0.000 1.016 208 K CA -0.437 55.822 56.287 -0.046 0.000 0.928 208 K CB 1.222 33.699 32.500 -0.039 0.000 1.235 208 K HN 0.383 nan 8.250 nan 0.000 0.467 209 V N 3.062 122.928 119.914 -0.080 0.000 2.760 209 V HA 0.378 4.497 4.120 -0.001 0.000 0.309 209 V C -1.043 174.987 176.094 -0.107 0.000 1.077 209 V CA -0.917 61.330 62.300 -0.088 0.000 0.910 209 V CB 2.175 33.936 31.823 -0.102 0.000 1.008 209 V HN 0.717 nan 8.190 nan 0.000 0.424 210 D N 3.065 123.412 120.400 -0.089 0.000 2.185 210 D HA 0.671 5.310 4.640 -0.001 0.000 0.247 210 D C -0.480 175.771 176.300 -0.083 0.000 1.027 210 D CA -0.524 53.419 54.000 -0.096 0.000 0.861 210 D CB 2.231 42.993 40.800 -0.064 0.000 1.202 210 D HN 0.356 nan 8.370 nan 0.000 0.453 211 K N 0.690 121.034 120.400 -0.093 0.000 2.482 211 K HA 0.263 4.582 4.320 -0.001 0.000 0.251 211 K C -1.065 175.535 176.600 -0.000 0.000 0.936 211 K CA -0.733 55.526 56.287 -0.047 0.000 0.791 211 K CB 1.706 34.170 32.500 -0.060 0.000 1.213 211 K HN 0.142 nan 8.250 nan 0.000 0.428 212 K N 3.448 123.872 120.400 0.040 0.000 2.285 212 K HA 0.329 4.648 4.320 -0.001 0.000 0.286 212 K C -1.074 175.598 176.600 0.120 0.000 1.072 212 K CA -0.559 55.779 56.287 0.085 0.000 0.913 212 K CB 0.774 33.315 32.500 0.067 0.000 1.067 212 K HN 0.329 nan 8.250 nan 0.000 0.479 213 V N 5.900 125.925 119.914 0.186 0.000 2.370 213 V HA 0.320 4.439 4.120 -0.001 0.000 0.279 213 V C -0.391 175.814 176.094 0.185 0.000 1.029 213 V CA -0.323 62.094 62.300 0.196 0.000 0.870 213 V CB 0.882 32.868 31.823 0.271 0.000 0.984 213 V HN 0.995 nan 8.190 nan 0.000 0.451 214 E N 5.581 125.862 120.200 0.134 0.000 2.416 214 E HA 0.635 4.984 4.350 -0.001 0.000 0.280 214 E C -3.065 173.585 176.600 0.083 0.000 1.055 214 E CA -1.611 54.857 56.400 0.114 0.000 0.825 214 E CB 1.823 31.586 29.700 0.105 0.000 1.312 214 E HN 0.424 nan 8.360 nan 0.000 0.452 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.131 63.100 0.052 0.000 0.800 215 P CB 0.000 31.726 31.700 0.043 0.000 0.726