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 2a83_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.979 3.960 0.031 0.000 0.244 1 G C 0.000 174.756 174.900 -0.240 0.000 0.946 1 G CA 0.000 45.022 45.100 -0.131 0.000 0.502 2 S N -0.122 115.413 115.700 -0.275 0.000 2.617 2 S HA 0.748 5.237 4.470 0.031 0.000 0.269 2 S C -0.404 173.895 174.600 -0.501 0.000 1.292 2 S CA -0.235 57.827 58.200 -0.230 0.000 1.010 2 S CB 1.109 64.247 63.200 -0.104 0.000 0.944 2 S HN 0.739 nan 8.310 nan 0.000 0.536 3 H N -0.343 118.742 119.070 0.025 0.000 2.985 3 H HA 0.675 5.250 4.556 0.032 0.000 0.360 3 H C -0.755 174.607 175.328 0.056 0.000 1.221 3 H CA -0.611 55.459 56.048 0.036 0.000 1.121 3 H CB 1.951 31.726 29.762 0.022 0.000 1.854 3 H HN 0.900 nan 8.280 nan 0.000 0.551 4 S N 0.721 116.545 115.700 0.207 0.000 2.595 4 S HA 0.668 5.156 4.470 0.031 0.000 0.281 4 S C -0.679 174.015 174.600 0.157 0.000 1.117 4 S CA -0.928 57.367 58.200 0.159 0.000 0.873 4 S CB 2.849 66.117 63.200 0.113 0.000 1.108 4 S HN 0.596 nan 8.310 nan 0.000 0.477 5 M N 1.914 121.597 119.600 0.138 0.000 2.393 5 M HA 0.656 5.155 4.480 0.031 0.000 0.299 5 M C -1.673 174.623 176.300 -0.007 0.000 1.103 5 M CA -0.381 54.983 55.300 0.107 0.000 0.910 5 M CB 1.660 34.358 32.600 0.163 0.000 1.659 5 M HN 0.777 nan 8.290 nan 0.000 0.445 6 R N 3.304 123.699 120.500 -0.174 0.000 2.604 6 R HA 0.422 4.781 4.340 0.031 0.000 0.281 6 R C -2.178 173.654 176.300 -0.780 0.000 1.020 6 R CA -0.577 55.233 56.100 -0.483 0.000 0.899 6 R CB 1.841 31.724 30.300 -0.695 0.000 1.205 6 R HN 0.701 nan 8.270 nan 0.000 0.450 7 Y N 2.040 121.948 120.300 -0.654 0.000 2.335 7 Y HA 0.487 5.056 4.550 0.032 0.000 0.338 7 Y C -0.224 175.183 175.900 -0.821 0.000 0.977 7 Y CA -0.604 57.073 58.100 -0.705 0.000 1.114 7 Y CB 1.265 39.254 38.460 -0.786 0.000 1.182 7 Y HN 0.346 nan 8.280 nan 0.000 0.463 8 F N 2.273 122.073 119.950 -0.251 0.000 2.480 8 F HA 0.583 5.129 4.527 0.032 0.000 0.329 8 F C -0.418 175.146 175.800 -0.393 0.000 1.091 8 F CA -1.038 56.863 58.000 -0.165 0.000 0.972 8 F CB 1.358 40.336 39.000 -0.036 0.000 1.150 8 F HN 0.465 nan 8.300 nan 0.000 0.467 9 H N -0.645 118.551 119.070 0.209 0.000 2.771 9 H HA 0.668 5.243 4.556 0.031 0.000 0.361 9 H C -1.061 174.319 175.328 0.087 0.000 1.108 9 H CA -1.062 55.031 56.048 0.075 0.000 1.201 9 H CB 1.985 31.875 29.762 0.214 0.000 1.681 9 H HN 0.456 nan 8.280 nan 0.000 0.534 10 T N 1.884 116.490 114.554 0.086 0.000 2.928 10 T HA 0.504 4.873 4.350 0.031 0.000 0.296 10 T C -0.534 174.257 174.700 0.153 0.000 1.000 10 T CA -0.795 61.374 62.100 0.116 0.000 0.989 10 T CB 1.271 70.169 68.868 0.050 0.000 1.005 10 T HN 0.516 nan 8.240 nan 0.000 0.442 11 S N 1.947 117.794 115.700 0.245 0.000 2.482 11 S HA 0.711 5.200 4.470 0.031 0.000 0.303 11 S C -0.515 174.189 174.600 0.173 0.000 1.091 11 S CA -0.685 57.678 58.200 0.271 0.000 1.057 11 S CB 1.333 64.721 63.200 0.314 0.000 1.031 11 S HN 0.529 nan 8.310 nan 0.000 0.485 12 V N 3.411 123.410 119.914 0.141 0.000 2.409 12 V HA 0.424 4.563 4.120 0.031 0.000 0.290 12 V C 0.251 176.401 176.094 0.093 0.000 1.017 12 V CA -0.885 61.473 62.300 0.097 0.000 0.841 12 V CB 1.513 33.370 31.823 0.057 0.000 1.003 12 V HN 0.975 nan 8.190 nan 0.000 0.426 13 S N 4.926 120.687 115.700 0.101 0.000 2.593 13 S HA 0.599 5.088 4.470 0.031 0.000 0.269 13 S C 0.137 174.772 174.600 0.059 0.000 1.334 13 S CA -0.680 57.576 58.200 0.093 0.000 1.015 13 S CB 0.670 63.946 63.200 0.127 0.000 0.912 13 S HN 0.915 nan 8.310 nan 0.000 0.541 14 R N -0.472 120.059 120.500 0.052 0.000 2.754 14 R HA 0.367 4.726 4.340 0.031 0.000 0.255 14 R C -3.425 172.894 176.300 0.032 0.000 1.723 14 R CA -1.591 54.528 56.100 0.031 0.000 1.596 14 R CB -0.092 30.224 30.300 0.026 0.000 1.424 14 R HN 0.339 nan 8.270 nan 0.000 0.662 15 P HA 0.023 nan 4.420 nan 0.000 0.262 15 P C 0.948 178.261 177.300 0.023 0.000 1.182 15 P CA 1.599 64.720 63.100 0.035 0.000 0.761 15 P CB 0.892 32.618 31.700 0.044 0.000 0.795 16 G N 3.105 111.917 108.800 0.021 0.000 2.179 16 G HA2 -0.310 3.669 3.960 0.031 0.000 0.260 16 G HA3 -0.310 3.669 3.960 0.031 0.000 0.260 16 G C 0.585 175.493 174.900 0.014 0.000 0.977 16 G CA -0.170 44.939 45.100 0.015 0.000 0.641 16 G HN 0.591 nan 8.290 nan 0.000 0.533 17 R N -0.042 120.468 120.500 0.016 0.000 2.727 17 R HA 0.491 4.850 4.340 0.031 0.000 0.410 17 R C 1.156 177.468 176.300 0.019 0.000 1.101 17 R CA 0.326 56.435 56.100 0.015 0.000 1.045 17 R CB 0.574 30.881 30.300 0.013 0.000 1.380 17 R HN 1.434 nan 8.270 nan 0.000 0.587 18 G N 1.228 110.040 108.800 0.020 0.000 2.632 18 G HA2 -0.234 3.744 3.960 0.031 0.000 0.224 18 G HA3 -0.234 3.744 3.960 0.031 0.000 0.224 18 G C -0.582 174.336 174.900 0.029 0.000 1.341 18 G CA -0.745 44.368 45.100 0.022 0.000 0.880 18 G HN 0.176 nan 8.290 nan 0.000 0.566 19 E N 1.266 121.486 120.200 0.033 0.000 2.371 19 E HA 0.449 4.818 4.350 0.031 0.000 0.257 19 E C -1.876 174.758 176.600 0.058 0.000 1.134 19 E CA -1.360 55.065 56.400 0.041 0.000 0.919 19 E CB 0.022 29.744 29.700 0.036 0.000 1.025 19 E HN 0.291 nan 8.360 nan 0.000 0.438 20 P HA 0.033 nan 4.420 nan 0.000 0.268 20 P C -0.281 177.095 177.300 0.127 0.000 1.208 20 P CA 0.132 63.290 63.100 0.097 0.000 0.777 20 P CB 0.441 32.208 31.700 0.112 0.000 0.875 21 R N 2.217 122.793 120.500 0.127 0.000 2.308 21 R HA 0.458 4.817 4.340 0.031 0.000 0.305 21 R C -1.312 175.130 176.300 0.236 0.000 1.053 21 R CA -0.260 55.927 56.100 0.146 0.000 0.957 21 R CB -0.049 30.303 30.300 0.087 0.000 1.022 21 R HN 0.354 nan 8.270 nan 0.000 0.461 22 F N 6.226 126.243 119.950 0.111 0.000 2.493 22 F HA 0.550 5.097 4.527 0.032 0.000 0.329 22 F C -1.342 174.573 175.800 0.192 0.000 1.126 22 F CA -0.899 57.198 58.000 0.161 0.000 0.937 22 F CB 0.996 40.115 39.000 0.198 0.000 1.146 22 F HN 0.389 nan 8.300 nan 0.000 0.442 23 I N 5.116 125.425 120.570 -0.436 0.000 2.499 23 I HA 0.399 4.588 4.170 0.031 0.000 0.288 23 I C -0.613 175.191 176.117 -0.522 0.000 1.048 23 I CA -0.592 60.502 61.300 -0.343 0.000 1.062 23 I CB 2.403 40.323 38.000 -0.132 0.000 1.238 23 I HN 0.590 nan 8.210 nan 0.000 0.426 24 T N 6.007 120.344 114.554 -0.363 0.000 2.893 24 T HA 0.786 5.155 4.350 0.031 0.000 0.293 24 T C -1.136 173.508 174.700 -0.093 0.000 1.027 24 T CA -0.497 61.440 62.100 -0.272 0.000 0.988 24 T CB 1.431 70.120 68.868 -0.298 0.000 1.043 24 T HN 0.449 nan 8.240 nan 0.000 0.461 25 V N 1.335 121.218 119.914 -0.052 0.000 2.962 25 V HA 1.045 5.183 4.120 0.031 0.000 0.313 25 V C 0.106 176.199 176.094 -0.003 0.000 1.099 25 V CA -0.782 61.505 62.300 -0.021 0.000 0.971 25 V CB 1.668 33.521 31.823 0.050 0.000 1.028 25 V HN 1.130 nan 8.190 nan 0.000 0.430 26 G N 1.264 109.934 108.800 -0.216 0.000 2.452 26 G HA2 0.715 4.694 3.960 0.031 0.000 0.324 26 G HA3 0.715 4.694 3.960 0.031 0.000 0.324 26 G C -1.993 172.769 174.900 -0.230 0.000 1.214 26 G CA -0.655 44.230 45.100 -0.358 0.000 0.947 26 G HN 0.672 nan 8.290 nan 0.000 0.478 27 Y N 0.177 120.574 120.300 0.162 0.000 2.462 27 Y HA 0.528 5.098 4.550 0.033 0.000 0.346 27 Y C -0.089 176.042 175.900 0.384 0.000 0.976 27 Y CA -0.788 57.550 58.100 0.397 0.000 1.044 27 Y CB 2.899 41.550 38.460 0.318 0.000 1.230 27 Y HN 0.365 nan 8.280 nan 0.000 0.455 28 V N 4.153 124.367 119.914 0.500 0.000 2.384 28 V HA 0.300 4.439 4.120 0.031 0.000 0.287 28 V C -0.249 176.057 176.094 0.353 0.000 1.020 28 V CA -0.760 61.704 62.300 0.272 0.000 0.850 28 V CB 0.939 32.783 31.823 0.036 0.000 0.987 28 V HN 0.975 nan 8.190 nan 0.000 0.436 29 D N 3.384 123.960 120.400 0.293 0.000 3.608 29 D HA -0.233 4.426 4.640 0.031 0.000 0.152 29 D C 0.458 176.954 176.300 0.327 0.000 0.971 29 D CA 1.704 55.869 54.000 0.275 0.000 1.072 29 D CB -0.303 40.689 40.800 0.321 0.000 0.507 29 D HN 0.712 nan 8.370 nan 0.000 0.520 30 D N 0.546 121.170 120.400 0.374 0.000 2.395 30 D HA 0.143 4.802 4.640 0.031 0.000 0.226 30 D C -0.286 176.465 176.300 0.752 0.000 1.146 30 D CA 0.409 54.682 54.000 0.454 0.000 0.830 30 D CB 0.097 41.039 40.800 0.237 0.000 0.958 30 D HN 0.044 nan 8.370 nan 0.000 0.501 31 T N 1.479 116.465 114.554 0.719 0.000 2.756 31 T HA 0.266 4.635 4.350 0.031 0.000 0.290 31 T C 0.077 175.021 174.700 0.407 0.000 0.985 31 T CA -0.637 61.799 62.100 0.560 0.000 0.955 31 T CB 1.595 70.761 68.868 0.497 0.000 0.930 31 T HN -0.023 nan 8.240 nan 0.000 0.451 32 L N 5.161 126.422 121.223 0.064 0.000 2.455 32 L HA 0.356 4.715 4.340 0.031 0.000 0.272 32 L C 0.330 177.158 176.870 -0.069 0.000 1.174 32 L CA 0.371 54.956 54.840 -0.424 0.000 0.869 32 L CB -0.137 41.672 42.059 -0.417 0.000 1.130 32 L HN 0.741 nan 8.230 nan 0.000 0.474 33 F N 4.815 124.595 119.950 -0.284 0.000 2.834 33 F HA 0.512 5.058 4.527 0.031 0.000 0.332 33 F C -0.352 175.330 175.800 -0.197 0.000 1.056 33 F CA -0.011 57.798 58.000 -0.317 0.000 1.178 33 F CB -0.259 38.460 39.000 -0.469 0.000 1.037 33 F HN 0.217 nan 8.300 nan 0.000 0.580 34 V N 0.617 120.154 119.914 -0.628 0.000 3.087 34 V HA 0.918 5.056 4.120 0.031 0.000 0.306 34 V C -1.145 174.818 176.094 -0.219 0.000 1.187 34 V CA -1.105 60.993 62.300 -0.337 0.000 0.999 34 V CB 1.939 33.571 31.823 -0.319 0.000 1.049 34 V HN 0.594 nan 8.190 nan 0.000 0.431 35 R N 1.976 122.439 120.500 -0.062 0.000 2.707 35 R HA 0.881 5.240 4.340 0.031 0.000 0.272 35 R C -1.886 174.486 176.300 0.120 0.000 1.011 35 R CA -0.621 55.471 56.100 -0.014 0.000 0.893 35 R CB 1.684 31.948 30.300 -0.060 0.000 1.233 35 R HN 1.107 nan 8.270 nan 0.000 0.464 36 F N 1.303 121.225 119.950 -0.047 0.000 2.588 36 F HA 0.513 5.058 4.527 0.031 0.000 0.314 36 F C -1.782 174.006 175.800 -0.020 0.000 1.134 36 F CA -0.689 57.313 58.000 0.004 0.000 0.961 36 F CB 2.404 41.452 39.000 0.079 0.000 1.239 36 F HN 0.734 nan 8.300 nan 0.000 0.448 37 D N 2.776 122.904 120.400 -0.453 0.000 2.696 37 D HA 0.203 4.862 4.640 0.031 0.000 0.251 37 D C 0.532 176.572 176.300 -0.432 0.000 1.188 37 D CA -0.015 53.824 54.000 -0.269 0.000 0.876 37 D CB 2.184 42.880 40.800 -0.173 0.000 1.334 37 D HN 0.543 nan 8.370 nan 0.000 0.540 38 S N 2.451 118.107 115.700 -0.074 0.000 2.469 38 S HA -0.148 4.341 4.470 0.031 0.000 0.238 38 S C 0.890 175.467 174.600 -0.039 0.000 0.998 38 S CA 0.759 58.977 58.200 0.030 0.000 0.957 38 S CB 0.093 63.481 63.200 0.313 0.000 0.764 38 S HN 0.376 nan 8.310 nan 0.000 0.514 39 D N 1.995 122.364 120.400 -0.052 0.000 2.340 39 D HA 0.414 5.072 4.640 0.031 0.000 0.220 39 D C 0.726 176.981 176.300 -0.074 0.000 1.039 39 D CA 0.413 54.390 54.000 -0.039 0.000 0.866 39 D CB 0.061 40.849 40.800 -0.019 0.000 0.913 39 D HN 0.600 nan 8.370 nan 0.000 0.523 40 A N 0.647 123.387 122.820 -0.133 0.000 2.445 40 A HA 0.530 4.869 4.320 0.031 0.000 0.242 40 A C 0.533 178.058 177.584 -0.098 0.000 1.075 40 A CA -0.232 51.727 52.037 -0.129 0.000 0.777 40 A CB 0.297 19.183 19.000 -0.189 0.000 1.013 40 A HN 0.172 nan 8.150 nan 0.000 0.493 41 A N 2.072 124.850 122.820 -0.069 0.000 2.492 41 A HA 0.482 4.820 4.320 0.031 0.000 0.254 41 A C 0.905 178.461 177.584 -0.047 0.000 1.091 41 A CA 0.552 52.561 52.037 -0.047 0.000 0.768 41 A CB -0.875 18.103 19.000 -0.036 0.000 1.028 41 A HN 2.048 nan 8.150 nan 0.000 0.498 42 S N 2.382 118.066 115.700 -0.027 0.000 3.386 42 S HA -0.103 4.386 4.470 0.031 0.000 0.403 42 S C -2.073 172.510 174.600 -0.029 0.000 0.893 42 S CA 0.633 58.827 58.200 -0.010 0.000 1.336 42 S CB -1.617 61.581 63.200 -0.004 0.000 0.925 42 S HN 0.829 nan 8.310 nan 0.000 0.589 43 P HA 0.369 nan 4.420 nan 0.000 0.275 43 P C -0.057 177.247 177.300 0.007 0.000 1.227 43 P CA -0.154 62.835 63.100 -0.185 0.000 0.781 43 P CB 0.672 32.088 31.700 -0.472 0.000 0.906 44 R N 1.216 121.714 120.500 -0.005 0.000 2.795 44 R HA 0.345 4.704 4.340 0.031 0.000 0.275 44 R C -0.120 176.361 176.300 0.301 0.000 0.981 44 R CA -1.023 55.202 56.100 0.209 0.000 0.917 44 R CB 1.628 31.985 30.300 0.096 0.000 1.202 44 R HN 0.559 nan 8.270 nan 0.000 0.469 45 E N 1.823 122.308 120.200 0.476 0.000 2.376 45 E HA 0.028 4.397 4.350 0.031 0.000 0.266 45 E C -0.826 175.913 176.600 0.232 0.000 1.009 45 E CA 0.301 56.953 56.400 0.419 0.000 0.902 45 E CB 0.710 30.660 29.700 0.416 0.000 0.972 45 E HN 0.320 nan 8.360 nan 0.000 0.439 46 E N 4.965 125.215 120.200 0.083 0.000 2.256 46 E HA 0.360 4.729 4.350 0.031 0.000 0.267 46 E C -2.365 174.144 176.600 -0.152 0.000 0.892 46 E CA -2.308 53.992 56.400 -0.167 0.000 0.775 46 E CB 1.875 31.484 29.700 -0.152 0.000 1.207 46 E HN 0.440 nan 8.360 nan 0.000 0.420 47 P HA 0.146 nan 4.420 nan 0.000 0.275 47 P C -0.224 176.982 177.300 -0.156 0.000 1.228 47 P CA -0.312 62.696 63.100 -0.152 0.000 0.786 47 P CB 1.029 32.588 31.700 -0.236 0.000 0.927 48 R N 0.339 120.747 120.500 -0.152 0.000 2.549 48 R HA 0.488 4.846 4.340 0.031 0.000 0.361 48 R C -0.050 176.132 176.300 -0.197 0.000 0.969 48 R CA -0.218 55.785 56.100 -0.162 0.000 1.158 48 R CB 0.819 31.026 30.300 -0.154 0.000 1.456 48 R HN 0.576 nan 8.270 nan 0.000 0.540 49 A N 1.040 123.671 122.820 -0.315 0.000 2.475 49 A HA 0.624 4.963 4.320 0.031 0.000 0.301 49 A C -2.167 175.120 177.584 -0.496 0.000 1.059 49 A CA -1.226 50.524 52.037 -0.479 0.000 0.710 49 A CB 1.880 20.332 19.000 -0.912 0.000 1.288 49 A HN -0.196 nan 8.150 nan 0.000 0.408 50 P HA -0.117 nan 4.420 nan 0.000 0.218 50 P C 1.270 178.523 177.300 -0.078 0.000 1.149 50 P CA 1.366 64.385 63.100 -0.136 0.000 0.817 50 P CB -0.148 31.546 31.700 -0.010 0.000 0.785 51 W N -1.083 120.238 121.300 0.035 0.000 2.800 51 W HA 0.141 4.820 4.660 0.031 0.000 0.249 51 W C 1.105 177.655 176.519 0.053 0.000 1.294 51 W CA -0.218 57.147 57.345 0.032 0.000 1.402 51 W CB -1.188 28.276 29.460 0.006 0.000 1.126 51 W HN -0.124 nan 8.180 nan 0.000 0.652 52 I N 1.515 121.983 120.570 -0.171 0.000 3.603 52 I HA -0.014 4.175 4.170 0.031 0.000 0.297 52 I C 2.131 178.367 176.117 0.198 0.000 1.269 52 I CA 0.780 62.081 61.300 0.001 0.000 1.361 52 I CB -0.221 37.709 38.000 -0.117 0.000 1.063 52 I HN -0.145 nan 8.210 nan 0.000 0.448 53 E N 0.310 120.585 120.200 0.125 0.000 2.204 53 E HA -0.279 4.090 4.350 0.031 0.000 0.195 53 E C 1.804 178.534 176.600 0.216 0.000 0.990 53 E CA 1.222 57.720 56.400 0.163 0.000 0.821 53 E CB -0.148 29.571 29.700 0.031 0.000 0.750 53 E HN 0.690 nan 8.360 nan 0.000 0.477 54 Q N 1.026 120.928 119.800 0.170 0.000 2.436 54 Q HA -0.042 4.317 4.340 0.031 0.000 0.209 54 Q C 0.134 176.225 176.000 0.151 0.000 0.965 54 Q CA 0.526 56.418 55.803 0.148 0.000 0.910 54 Q CB 0.040 28.851 28.738 0.121 0.000 0.980 54 Q HN 0.050 nan 8.270 nan 0.000 0.491 55 E N 1.730 122.007 120.200 0.127 0.000 2.392 55 E HA 0.179 4.548 4.350 0.031 0.000 0.264 55 E C 0.234 176.949 176.600 0.193 0.000 1.024 55 E CA 0.509 56.882 56.400 -0.045 0.000 0.903 55 E CB 0.756 29.984 29.700 -0.786 0.000 0.963 55 E HN 0.366 nan 8.360 nan 0.000 0.432 56 G N 2.260 111.156 108.800 0.161 0.000 2.580 56 G HA2 0.185 4.164 3.960 0.031 0.000 0.278 56 G HA3 0.185 4.164 3.960 0.031 0.000 0.278 56 G C -1.527 173.583 174.900 0.349 0.000 1.212 56 G CA -0.946 44.300 45.100 0.243 0.000 0.939 56 G HN 0.290 nan 8.290 nan 0.000 0.513 57 P HA -0.099 nan 4.420 nan 0.000 0.218 57 P C 1.279 178.737 177.300 0.264 0.000 1.148 57 P CA 1.229 64.527 63.100 0.331 0.000 0.822 57 P CB 0.244 32.066 31.700 0.204 0.000 0.784 58 E N -1.487 118.827 120.200 0.190 0.000 2.110 58 E HA -0.211 4.158 4.350 0.031 0.000 0.193 58 E C 2.082 178.743 176.600 0.102 0.000 0.988 58 E CA 0.829 57.309 56.400 0.133 0.000 0.804 58 E CB -0.589 29.180 29.700 0.114 0.000 0.745 58 E HN 0.308 nan 8.360 nan 0.000 0.458 59 Y N 0.038 120.305 120.300 -0.055 0.000 2.145 59 Y HA -0.252 4.317 4.550 0.031 0.000 0.286 59 Y C 1.685 177.396 175.900 -0.316 0.000 1.145 59 Y CA 1.734 59.683 58.100 -0.251 0.000 1.148 59 Y CB -0.389 37.828 38.460 -0.405 0.000 0.981 59 Y HN 0.039 nan 8.280 nan 0.000 0.507 60 W N 0.737 122.192 121.300 0.258 0.000 2.388 60 W HA -0.135 4.543 4.660 0.031 0.000 0.294 60 W C 2.087 178.629 176.519 0.038 0.000 1.212 60 W CA 0.977 58.409 57.345 0.144 0.000 1.271 60 W CB -0.350 29.210 29.460 0.166 0.000 1.126 60 W HN 0.063 nan 8.180 nan 0.000 0.535 61 D N -0.195 120.331 120.400 0.209 0.000 2.097 61 D HA -0.159 4.500 4.640 0.031 0.000 0.197 61 D C 2.036 178.345 176.300 0.016 0.000 0.984 61 D CA 1.268 55.336 54.000 0.114 0.000 0.826 61 D CB -0.540 40.318 40.800 0.096 0.000 0.973 61 D HN 0.118 nan 8.370 nan 0.000 0.460 62 R N 0.774 121.238 120.500 -0.061 0.000 2.073 62 R HA -0.124 4.235 4.340 0.031 0.000 0.234 62 R C 1.937 178.120 176.300 -0.196 0.000 1.134 62 R CA 1.151 57.168 56.100 -0.138 0.000 0.952 62 R CB 0.101 30.288 30.300 -0.189 0.000 0.850 62 R HN 0.051 nan 8.270 nan 0.000 0.433 63 E N -0.165 119.864 120.200 -0.285 0.000 2.085 63 E HA -0.172 4.196 4.350 0.031 0.000 0.194 63 E C 1.969 178.486 176.600 -0.138 0.000 0.994 63 E CA 1.898 58.129 56.400 -0.282 0.000 0.801 63 E CB -0.349 29.147 29.700 -0.340 0.000 0.743 63 E HN 0.404 nan 8.360 nan 0.000 0.453 64 T N 1.245 115.791 114.554 -0.013 0.000 2.746 64 T HA -0.186 4.183 4.350 0.031 0.000 0.267 64 T C 1.964 176.621 174.700 -0.073 0.000 1.039 64 T CA 1.523 63.648 62.100 0.042 0.000 1.142 64 T CB -0.154 68.819 68.868 0.175 0.000 0.866 64 T HN 0.213 nan 8.240 nan 0.000 0.444 65 Q N 0.091 119.852 119.800 -0.064 0.000 2.119 65 Q HA -0.032 4.327 4.340 0.031 0.000 0.201 65 Q C 2.268 178.177 176.000 -0.151 0.000 0.972 65 Q CA 1.145 56.896 55.803 -0.086 0.000 0.847 65 Q CB -0.246 28.454 28.738 -0.062 0.000 0.903 65 Q HN 0.530 nan 8.270 nan 0.000 0.433 66 I N -0.198 120.265 120.570 -0.178 0.000 2.226 66 I HA -0.371 3.818 4.170 0.031 0.000 0.245 66 I C 2.370 178.344 176.117 -0.238 0.000 1.100 66 I CA 0.790 61.971 61.300 -0.197 0.000 1.374 66 I CB -0.280 37.597 38.000 -0.206 0.000 1.057 66 I HN 0.395 nan 8.210 nan 0.000 0.413 67 C N 0.778 119.877 119.300 -0.334 0.000 2.432 67 C HA -0.150 4.328 4.460 0.031 0.000 0.277 67 C C 2.755 177.379 174.990 -0.611 0.000 1.249 67 C CA 0.826 59.533 59.018 -0.518 0.000 1.725 67 C CB -0.926 26.128 27.740 -1.144 0.000 2.028 67 C HN 0.426 nan 8.230 nan 0.000 0.477 68 K N 1.130 121.240 120.400 -0.483 0.000 2.057 68 K HA -0.124 4.215 4.320 0.031 0.000 0.207 68 K C 2.252 178.702 176.600 -0.251 0.000 1.049 68 K CA 1.617 57.762 56.287 -0.237 0.000 0.931 68 K CB -0.340 32.125 32.500 -0.059 0.000 0.714 68 K HN 0.489 nan 8.250 nan 0.000 0.440 69 A N 1.721 124.404 122.820 -0.229 0.000 1.902 69 A HA -0.226 4.112 4.320 0.031 0.000 0.217 69 A C 2.063 179.492 177.584 -0.259 0.000 1.181 69 A CA 1.871 53.788 52.037 -0.199 0.000 0.623 69 A CB -0.337 18.566 19.000 -0.161 0.000 0.818 69 A HN 0.162 nan 8.150 nan 0.000 0.443 70 K N 0.062 120.261 120.400 -0.334 0.000 2.097 70 K HA 0.070 4.409 4.320 0.031 0.000 0.205 70 K C 1.963 178.158 176.600 -0.675 0.000 1.050 70 K CA 1.440 57.499 56.287 -0.379 0.000 0.938 70 K CB -0.458 31.907 32.500 -0.225 0.000 0.718 70 K HN 0.308 nan 8.250 nan 0.000 0.442 71 A N 0.675 122.856 122.820 -1.066 0.000 1.877 71 A HA -0.235 4.104 4.320 0.031 0.000 0.216 71 A C 2.090 179.444 177.584 -0.383 0.000 1.186 71 A CA 1.823 53.254 52.037 -1.009 0.000 0.620 71 A CB -0.616 17.975 19.000 -0.680 0.000 0.822 71 A HN 0.520 nan 8.150 nan 0.000 0.443 72 Q N -0.721 118.916 119.800 -0.273 0.000 2.079 72 Q HA -0.132 4.227 4.340 0.031 0.000 0.200 72 Q C 2.326 178.249 176.000 -0.127 0.000 0.974 72 Q CA 2.088 57.801 55.803 -0.150 0.000 0.840 72 Q CB -0.445 28.222 28.738 -0.118 0.000 0.898 72 Q HN 0.892 nan 8.270 nan 0.000 0.430 73 T N -1.424 113.042 114.554 -0.147 0.000 2.951 73 T HA -0.116 4.253 4.350 0.031 0.000 0.268 73 T C 1.155 175.807 174.700 -0.080 0.000 1.073 73 T CA 1.269 63.309 62.100 -0.100 0.000 1.134 73 T CB -0.143 68.670 68.868 -0.092 0.000 0.884 73 T HN 0.041 nan 8.240 nan 0.000 0.479 74 D N 1.439 121.781 120.400 -0.096 0.000 2.144 74 D HA 0.015 4.674 4.640 0.031 0.000 0.200 74 D C 2.471 178.758 176.300 -0.021 0.000 0.978 74 D CA 0.747 54.728 54.000 -0.031 0.000 0.833 74 D CB -0.174 40.638 40.800 0.020 0.000 0.961 74 D HN 0.463 nan 8.370 nan 0.000 0.470 75 R N 0.430 120.907 120.500 -0.038 0.000 2.073 75 R HA -0.120 4.239 4.340 0.031 0.000 0.234 75 R C 2.216 178.492 176.300 -0.039 0.000 1.134 75 R CA 1.222 57.310 56.100 -0.020 0.000 0.952 75 R CB -0.243 30.043 30.300 -0.024 0.000 0.850 75 R HN 0.295 nan 8.270 nan 0.000 0.433 76 E N 0.816 120.983 120.200 -0.055 0.000 2.077 76 E HA -0.200 4.169 4.350 0.031 0.000 0.193 76 E C 1.223 177.761 176.600 -0.104 0.000 0.989 76 E CA 1.462 57.820 56.400 -0.069 0.000 0.800 76 E CB 0.095 29.757 29.700 -0.062 0.000 0.746 76 E HN 0.214 nan 8.360 nan 0.000 0.452 77 D N 0.461 120.800 120.400 -0.103 0.000 2.144 77 D HA -0.139 4.519 4.640 0.031 0.000 0.199 77 D C 2.106 178.277 176.300 -0.214 0.000 0.984 77 D CA 0.693 54.596 54.000 -0.162 0.000 0.834 77 D CB -0.160 40.574 40.800 -0.110 0.000 0.955 77 D HN 0.258 nan 8.370 nan 0.000 0.465 78 L N 0.443 121.596 121.223 -0.116 0.000 2.083 78 L HA -0.140 4.219 4.340 0.031 0.000 0.209 78 L C 2.590 179.386 176.870 -0.123 0.000 1.083 78 L CA 1.107 55.899 54.840 -0.080 0.000 0.752 78 L CB -0.161 41.920 42.059 0.038 0.000 0.899 78 L HN -0.047 nan 8.230 nan 0.000 0.433 79 R N -0.918 119.514 120.500 -0.113 0.000 2.081 79 R HA -0.119 4.240 4.340 0.031 0.000 0.235 79 R C 2.256 178.437 176.300 -0.197 0.000 1.131 79 R CA 1.793 57.824 56.100 -0.116 0.000 0.960 79 R CB -0.671 29.580 30.300 -0.081 0.000 0.856 79 R HN 0.323 nan 8.270 nan 0.000 0.436 80 T N 1.783 116.163 114.554 -0.289 0.000 2.746 80 T HA -0.087 4.282 4.350 0.031 0.000 0.267 80 T C 1.882 176.169 174.700 -0.688 0.000 1.039 80 T CA 1.085 62.894 62.100 -0.485 0.000 1.142 80 T CB -0.134 68.391 68.868 -0.570 0.000 0.866 80 T HN 0.125 nan 8.240 nan 0.000 0.444 81 L N 0.472 121.321 121.223 -0.624 0.000 2.141 81 L HA -0.004 4.354 4.340 0.031 0.000 0.209 81 L C 2.372 179.077 176.870 -0.276 0.000 1.094 81 L CA 0.817 55.285 54.840 -0.619 0.000 0.763 81 L CB -0.649 40.810 42.059 -0.999 0.000 0.908 81 L HN 0.253 nan 8.230 nan 0.000 0.437 82 L N -0.633 120.466 121.223 -0.206 0.000 2.042 82 L HA -0.223 4.136 4.340 0.031 0.000 0.210 82 L C 2.862 179.716 176.870 -0.027 0.000 1.076 82 L CA 1.354 56.145 54.840 -0.082 0.000 0.749 82 L CB -0.572 41.446 42.059 -0.069 0.000 0.893 82 L HN 0.248 nan 8.230 nan 0.000 0.432 83 R N -1.024 119.433 120.500 -0.072 0.000 2.066 83 R HA -0.161 4.198 4.340 0.031 0.000 0.232 83 R C 2.342 178.692 176.300 0.085 0.000 1.131 83 R CA 1.342 57.443 56.100 0.003 0.000 0.955 83 R CB -0.515 29.787 30.300 0.003 0.000 0.851 83 R HN 0.244 nan 8.270 nan 0.000 0.432 84 Y N -0.536 119.655 120.300 -0.181 0.000 2.274 84 Y HA -0.167 4.401 4.550 0.031 0.000 0.290 84 Y C 1.450 177.115 175.900 -0.393 0.000 1.145 84 Y CA 0.614 58.519 58.100 -0.325 0.000 1.203 84 Y CB -0.416 37.752 38.460 -0.486 0.000 0.984 84 Y HN 0.096 nan 8.280 nan 0.000 0.533 85 Y N -0.210 120.160 120.300 0.117 0.000 2.507 85 Y HA 0.183 4.752 4.550 0.032 0.000 0.254 85 Y C 0.339 176.279 175.900 0.066 0.000 1.171 85 Y CA -0.795 57.363 58.100 0.097 0.000 1.238 85 Y CB -0.406 38.134 38.460 0.133 0.000 1.148 85 Y HN 0.049 nan 8.280 nan 0.000 0.525 86 N N 1.604 120.392 118.700 0.146 0.000 2.714 86 N HA -0.226 4.533 4.740 0.031 0.000 0.253 86 N C -0.673 174.899 175.510 0.103 0.000 1.024 86 N CA 0.768 53.877 53.050 0.098 0.000 0.726 86 N CB -1.234 37.301 38.487 0.081 0.000 0.908 86 N HN 0.545 nan 8.380 nan 0.000 0.542 87 Q N -0.247 119.611 119.800 0.098 0.000 2.257 87 Q HA 0.495 4.854 4.340 0.031 0.000 0.262 87 Q C 0.311 176.354 176.000 0.071 0.000 0.997 87 Q CA -0.594 55.263 55.803 0.090 0.000 0.873 87 Q CB 1.682 30.457 28.738 0.062 0.000 1.312 87 Q HN 0.291 nan 8.270 nan 0.000 0.450 88 S N 0.464 116.219 115.700 0.092 0.000 2.593 88 S HA 0.020 4.509 4.470 0.031 0.000 0.269 88 S C 0.465 175.120 174.600 0.092 0.000 1.334 88 S CA -0.223 58.025 58.200 0.080 0.000 1.015 88 S CB 0.583 63.829 63.200 0.077 0.000 0.912 88 S HN 0.629 nan 8.310 nan 0.000 0.541 89 E N 1.731 121.972 120.200 0.068 0.000 2.502 89 E HA 0.090 4.458 4.350 0.031 0.000 0.194 89 E C 1.574 178.222 176.600 0.079 0.000 1.062 89 E CA 0.428 56.869 56.400 0.069 0.000 0.867 89 E CB -0.083 29.642 29.700 0.042 0.000 0.888 89 E HN 0.695 nan 8.360 nan 0.000 0.510 90 A N 1.419 124.287 122.820 0.080 0.000 2.021 90 A HA 0.148 4.487 4.320 0.031 0.000 0.216 90 A C 1.398 179.015 177.584 0.054 0.000 1.163 90 A CA 0.716 52.787 52.037 0.058 0.000 0.676 90 A CB 0.028 19.054 19.000 0.043 0.000 0.818 90 A HN 0.220 nan 8.150 nan 0.000 0.453 91 G N -0.799 108.053 108.800 0.086 0.000 2.462 91 G HA2 0.429 4.408 3.960 0.031 0.000 0.319 91 G HA3 0.429 4.408 3.960 0.031 0.000 0.319 91 G C -0.195 174.673 174.900 -0.054 0.000 1.171 91 G CA 0.195 45.286 45.100 -0.015 0.000 0.920 91 G HN 0.212 nan 8.290 nan 0.000 0.499 92 S N -0.096 115.493 115.700 -0.185 0.000 2.523 92 S HA 0.446 4.935 4.470 0.031 0.000 0.275 92 S C -0.326 174.012 174.600 -0.437 0.000 1.281 92 S CA -0.628 57.473 58.200 -0.165 0.000 1.050 92 S CB 0.046 63.179 63.200 -0.110 0.000 0.937 92 S HN 0.557 nan 8.310 nan 0.000 0.492 93 H N 1.842 120.907 119.070 -0.009 0.000 2.894 93 H HA 0.475 5.050 4.556 0.031 0.000 0.368 93 H C -0.691 174.625 175.328 -0.019 0.000 1.181 93 H CA -0.669 55.341 56.048 -0.062 0.000 1.146 93 H CB 1.934 31.698 29.762 0.003 0.000 1.839 93 H HN 0.514 nan 8.280 nan 0.000 0.557 94 T N 2.208 116.788 114.554 0.043 0.000 2.848 94 T HA 0.321 4.690 4.350 0.031 0.000 0.285 94 T C -0.780 174.013 174.700 0.155 0.000 0.995 94 T CA -0.637 61.503 62.100 0.068 0.000 0.970 94 T CB 1.476 70.342 68.868 -0.003 0.000 0.976 94 T HN 0.174 nan 8.240 nan 0.000 0.441 95 L N 3.508 124.848 121.223 0.195 0.000 2.349 95 L HA 0.557 4.916 4.340 0.031 0.000 0.278 95 L C -0.842 176.144 176.870 0.193 0.000 0.996 95 L CA -0.216 54.752 54.840 0.214 0.000 0.825 95 L CB 1.605 43.773 42.059 0.182 0.000 1.243 95 L HN 0.628 nan 8.230 nan 0.000 0.412 96 Q N 4.155 124.070 119.800 0.191 0.000 2.342 96 Q HA 0.517 4.876 4.340 0.031 0.000 0.267 96 Q C -1.088 175.050 176.000 0.230 0.000 1.038 96 Q CA -0.635 55.292 55.803 0.207 0.000 0.832 96 Q CB 2.494 31.336 28.738 0.172 0.000 1.323 96 Q HN 0.662 nan 8.270 nan 0.000 0.448 97 N N 2.733 121.601 118.700 0.281 0.000 2.260 97 N HA 0.501 5.259 4.740 0.031 0.000 0.293 97 N C -1.804 173.933 175.510 0.379 0.000 1.058 97 N CA -0.340 52.863 53.050 0.255 0.000 0.824 97 N CB 1.840 40.407 38.487 0.132 0.000 1.551 97 N HN 0.601 nan 8.380 nan 0.000 0.475 98 M N 3.684 123.438 119.600 0.256 0.000 2.464 98 M HA 0.405 4.904 4.480 0.031 0.000 0.308 98 M C -1.855 174.566 176.300 0.201 0.000 1.127 98 M CA -0.660 54.755 55.300 0.191 0.000 0.913 98 M CB 1.764 34.468 32.600 0.175 0.000 1.689 98 M HN 0.650 nan 8.290 nan 0.000 0.445 99 Y N 1.741 122.123 120.300 0.137 0.000 2.625 99 Y HA 0.969 5.538 4.550 0.032 0.000 0.338 99 Y C -0.572 175.493 175.900 0.275 0.000 1.123 99 Y CA -0.201 58.046 58.100 0.244 0.000 1.046 99 Y CB 1.242 39.895 38.460 0.323 0.000 1.299 99 Y HN 0.920 nan 8.280 nan 0.000 0.464 100 G N -0.547 108.600 108.800 0.579 0.000 2.351 100 G HA2 0.447 4.425 3.960 0.031 0.000 0.279 100 G HA3 0.447 4.425 3.960 0.031 0.000 0.279 100 G C -1.556 173.635 174.900 0.484 0.000 1.297 100 G CA -0.394 44.980 45.100 0.455 0.000 0.886 100 G HN 1.770 nan 8.290 nan 0.000 0.493 101 c N -1.167 117.652 118.600 0.365 0.000 3.173 101 c HA 0.872 5.461 4.570 0.031 0.000 0.310 101 c C -1.597 172.657 174.090 0.272 0.000 1.306 101 c CA -1.196 55.321 56.329 0.314 0.000 1.426 101 c CB 1.633 44.256 42.510 0.188 0.000 1.800 101 c HN 0.783 nan 8.230 nan 0.000 0.470 102 D N 1.169 121.718 120.400 0.248 0.000 2.362 102 D HA 0.676 5.335 4.640 0.031 0.000 0.247 102 D C -0.181 176.188 176.300 0.115 0.000 1.050 102 D CA -0.070 54.042 54.000 0.187 0.000 0.839 102 D CB 2.127 43.049 40.800 0.203 0.000 1.283 102 D HN 1.007 nan 8.370 nan 0.000 0.477 103 V N -1.299 118.677 119.914 0.104 0.000 2.914 103 V HA 0.965 5.104 4.120 0.031 0.000 0.314 103 V C 0.517 176.649 176.094 0.064 0.000 1.084 103 V CA -0.808 61.537 62.300 0.075 0.000 0.963 103 V CB 1.604 33.472 31.823 0.075 0.000 1.025 103 V HN 0.488 nan 8.190 nan 0.000 0.432 104 G N 1.374 110.198 108.800 0.040 0.000 2.563 104 G HA2 0.552 4.531 3.960 0.031 0.000 0.283 104 G HA3 0.552 4.531 3.960 0.031 0.000 0.283 104 G C -1.732 173.191 174.900 0.039 0.000 1.309 104 G CA -1.055 44.059 45.100 0.023 0.000 1.022 104 G HN 0.641 nan 8.290 nan 0.000 0.501 105 P HA -0.062 nan 4.420 nan 0.000 0.218 105 P C 1.048 178.370 177.300 0.037 0.000 1.148 105 P CA 1.460 64.580 63.100 0.034 0.000 0.822 105 P CB 0.101 31.805 31.700 0.007 0.000 0.784 106 D N -1.974 118.437 120.400 0.019 0.000 2.355 106 D HA 0.069 4.728 4.640 0.031 0.000 0.218 106 D C 1.475 177.778 176.300 0.005 0.000 1.004 106 D CA 0.790 54.795 54.000 0.008 0.000 0.880 106 D CB -0.960 39.840 40.800 -0.000 0.000 0.911 106 D HN 0.243 nan 8.370 nan 0.000 0.528 107 G N 0.162 108.973 108.800 0.019 0.000 2.175 107 G HA2 -0.305 3.673 3.960 0.031 0.000 0.244 107 G HA3 -0.305 3.673 3.960 0.031 0.000 0.244 107 G C 0.248 175.149 174.900 0.002 0.000 0.982 107 G CA -0.140 44.965 45.100 0.009 0.000 0.641 107 G HN 0.433 nan 8.290 nan 0.000 0.527 108 R N -0.300 120.202 120.500 0.003 0.000 2.539 108 R HA 0.477 4.836 4.340 0.031 0.000 0.275 108 R C 0.570 176.873 176.300 0.005 0.000 1.077 108 R CA -0.777 55.322 56.100 -0.002 0.000 1.097 108 R CB 0.872 31.169 30.300 -0.006 0.000 1.018 108 R HN 0.257 nan 8.270 nan 0.000 0.483 109 L N 3.418 124.640 121.223 -0.001 0.000 2.601 109 L HA -0.088 4.270 4.340 0.031 0.000 0.277 109 L C 0.459 177.329 176.870 -0.000 0.000 1.219 109 L CA 0.959 55.801 54.840 0.003 0.000 0.915 109 L CB 0.286 42.339 42.059 -0.010 0.000 1.160 109 L HN 0.672 nan 8.230 nan 0.000 0.494 110 L N 4.092 125.321 121.223 0.010 0.000 2.388 110 L HA 0.338 4.697 4.340 0.031 0.000 0.209 110 L C 0.800 177.655 176.870 -0.025 0.000 1.061 110 L CA -0.016 54.826 54.840 0.002 0.000 0.834 110 L CB 0.070 42.143 42.059 0.024 0.000 1.029 110 L HN 0.682 nan 8.230 nan 0.000 0.473 111 R N -0.620 119.857 120.500 -0.038 0.000 2.604 111 R HA 0.489 4.848 4.340 0.031 0.000 0.261 111 R C -1.251 174.920 176.300 -0.215 0.000 1.080 111 R CA -0.341 55.654 56.100 -0.176 0.000 0.917 111 R CB 1.728 31.877 30.300 -0.253 0.000 1.252 111 R HN 0.004 nan 8.270 nan 0.000 0.456 112 G N 1.874 110.494 108.800 -0.299 0.000 2.454 112 G HA2 0.653 4.632 3.960 0.031 0.000 0.329 112 G HA3 0.653 4.632 3.960 0.031 0.000 0.329 112 G C -1.761 172.922 174.900 -0.360 0.000 1.177 112 G CA -0.346 44.656 45.100 -0.164 0.000 0.951 112 G HN 0.376 nan 8.290 nan 0.000 0.485 113 Y N -0.367 120.052 120.300 0.198 0.000 2.524 113 Y HA 0.568 5.137 4.550 0.031 0.000 0.347 113 Y C -0.307 175.804 175.900 0.351 0.000 1.005 113 Y CA -0.979 57.257 58.100 0.225 0.000 1.025 113 Y CB 2.738 41.315 38.460 0.194 0.000 1.275 113 Y HN 0.628 nan 8.280 nan 0.000 0.460 114 H N 3.359 122.668 119.070 0.399 0.000 3.240 114 H HA 0.297 4.872 4.556 0.032 0.000 0.329 114 H C -1.852 173.739 175.328 0.439 0.000 1.024 114 H CA -0.512 55.786 56.048 0.417 0.000 1.487 114 H CB 1.580 31.540 29.762 0.330 0.000 1.909 114 H HN 0.944 nan 8.280 nan 0.000 0.465 115 Q N 4.097 124.028 119.800 0.219 0.000 2.418 115 Q HA 0.477 4.836 4.340 0.031 0.000 0.282 115 Q C -1.747 174.399 176.000 0.243 0.000 1.044 115 Q CA -1.112 54.886 55.803 0.325 0.000 0.813 115 Q CB 3.023 31.954 28.738 0.321 0.000 1.428 115 Q HN 0.380 nan 8.270 nan 0.000 0.402 116 D N 0.400 120.993 120.400 0.322 0.000 2.575 116 D HA 0.728 5.387 4.640 0.031 0.000 0.236 116 D C -1.267 175.226 176.300 0.322 0.000 1.075 116 D CA -0.439 53.744 54.000 0.306 0.000 0.860 116 D CB 2.257 43.271 40.800 0.356 0.000 1.475 116 D HN 0.706 nan 8.370 nan 0.000 0.474 117 A N 1.309 124.293 122.820 0.273 0.000 2.449 117 A HA 0.528 4.867 4.320 0.031 0.000 0.302 117 A C -1.886 175.859 177.584 0.268 0.000 1.048 117 A CA -0.664 51.535 52.037 0.270 0.000 0.708 117 A CB 1.601 20.717 19.000 0.193 0.000 1.274 117 A HN 0.472 nan 8.150 nan 0.000 0.410 118 Y N 1.486 121.851 120.300 0.108 0.000 2.341 118 Y HA 0.438 5.007 4.550 0.032 0.000 0.338 118 Y C -0.123 175.791 175.900 0.023 0.000 0.965 118 Y CA -0.889 57.226 58.100 0.025 0.000 1.108 118 Y CB 1.107 39.548 38.460 -0.031 0.000 1.180 118 Y HN 0.888 nan 8.280 nan 0.000 0.458 119 D N 4.456 124.629 120.400 -0.378 0.000 2.751 119 D HA -0.190 4.469 4.640 0.031 0.000 0.233 119 D C 1.144 177.361 176.300 -0.138 0.000 1.149 119 D CA 1.921 55.717 54.000 -0.340 0.000 0.682 119 D CB -1.174 39.310 40.800 -0.526 0.000 1.068 119 D HN 1.249 nan 8.370 nan 0.000 0.429 120 G N -0.820 107.953 108.800 -0.045 0.000 2.159 120 G HA2 -0.351 3.627 3.960 0.031 0.000 0.256 120 G HA3 -0.351 3.627 3.960 0.031 0.000 0.256 120 G C 0.235 175.152 174.900 0.028 0.000 0.977 120 G CA 0.753 45.850 45.100 -0.004 0.000 0.652 120 G HN 0.500 nan 8.290 nan 0.000 0.531 121 K N 0.409 120.843 120.400 0.057 0.000 2.318 121 K HA 0.418 4.757 4.320 0.031 0.000 0.249 121 K C -0.853 175.845 176.600 0.165 0.000 0.942 121 K CA -1.170 55.171 56.287 0.090 0.000 0.808 121 K CB 1.374 33.917 32.500 0.071 0.000 1.189 121 K HN 0.021 nan 8.250 nan 0.000 0.428 122 D N 1.411 121.905 120.400 0.157 0.000 2.571 122 D HA -0.121 4.538 4.640 0.031 0.000 0.231 122 D C 0.004 176.461 176.300 0.261 0.000 1.133 122 D CA 0.851 54.967 54.000 0.194 0.000 0.862 122 D CB 0.369 41.257 40.800 0.147 0.000 1.179 122 D HN 0.486 nan 8.370 nan 0.000 0.474 123 Y N 2.522 122.922 120.300 0.167 0.000 2.891 123 Y HA 0.401 4.970 4.550 0.031 0.000 0.228 123 Y C 0.081 176.056 175.900 0.125 0.000 1.000 123 Y CA -0.023 58.176 58.100 0.165 0.000 1.491 123 Y CB 0.593 39.160 38.460 0.179 0.000 1.394 123 Y HN 0.412 nan 8.280 nan 0.000 0.477 124 I N 1.020 121.685 120.570 0.159 0.000 2.722 124 I HA 0.670 4.859 4.170 0.031 0.000 0.295 124 I C -1.785 174.553 176.117 0.368 0.000 1.161 124 I CA -1.036 60.331 61.300 0.111 0.000 1.032 124 I CB 2.004 39.938 38.000 -0.110 0.000 1.244 124 I HN 0.244 nan 8.210 nan 0.000 0.421 125 A N 6.582 129.661 122.820 0.431 0.000 2.393 125 A HA 0.635 4.974 4.320 0.031 0.000 0.306 125 A C -1.465 176.438 177.584 0.531 0.000 1.050 125 A CA -0.552 51.770 52.037 0.475 0.000 0.724 125 A CB 1.586 20.771 19.000 0.309 0.000 1.248 125 A HN 0.643 nan 8.150 nan 0.000 0.424 126 L N 2.431 123.910 121.223 0.426 0.000 2.462 126 L HA 0.200 4.559 4.340 0.031 0.000 0.272 126 L C 0.137 176.974 176.870 -0.055 0.000 1.166 126 L CA 0.162 54.926 54.840 -0.127 0.000 0.880 126 L CB -0.143 41.801 42.059 -0.191 0.000 1.142 126 L HN 0.711 nan 8.230 nan 0.000 0.473 127 N N 3.205 121.813 118.700 -0.153 0.000 2.354 127 N HA -0.017 4.741 4.740 0.031 0.000 0.246 127 N C 0.772 176.215 175.510 -0.110 0.000 1.285 127 N CA -0.110 52.893 53.050 -0.078 0.000 0.925 127 N CB 0.445 38.887 38.487 -0.074 0.000 1.174 127 N HN 0.711 nan 8.380 nan 0.000 0.478 128 E N 0.230 120.380 120.200 -0.083 0.000 2.209 128 E HA -0.227 4.142 4.350 0.031 0.000 0.196 128 E C 0.299 176.832 176.600 -0.113 0.000 0.993 128 E CA 1.213 57.544 56.400 -0.113 0.000 0.819 128 E CB 0.055 29.704 29.700 -0.084 0.000 0.745 128 E HN 0.560 nan 8.360 nan 0.000 0.477 129 D N 0.348 120.687 120.400 -0.102 0.000 2.351 129 D HA -0.203 4.456 4.640 0.031 0.000 0.216 129 D C 1.096 177.323 176.300 -0.121 0.000 0.968 129 D CA 0.572 54.513 54.000 -0.098 0.000 0.899 129 D CB -0.480 40.269 40.800 -0.084 0.000 0.907 129 D HN 0.395 nan 8.370 nan 0.000 0.514 130 L N -0.394 120.732 121.223 -0.162 0.000 4.001 130 L HA -0.275 4.084 4.340 0.031 0.000 0.413 130 L C 0.790 177.531 176.870 -0.215 0.000 1.185 130 L CA 0.683 55.411 54.840 -0.187 0.000 0.963 130 L CB -2.613 39.376 42.059 -0.118 0.000 1.976 130 L HN 0.407 nan 8.230 nan 0.000 0.939 131 S N -3.616 111.938 115.700 -0.244 0.000 2.648 131 S HA 0.264 4.753 4.470 0.031 0.000 0.270 131 S C 0.417 174.866 174.600 -0.251 0.000 1.080 131 S CA 0.300 58.379 58.200 -0.201 0.000 1.159 131 S CB 0.999 64.136 63.200 -0.105 0.000 1.091 131 S HN 0.509 nan 8.310 nan 0.000 0.605 132 S N -0.453 115.044 115.700 -0.338 0.000 2.661 132 S HA 0.830 5.319 4.470 0.031 0.000 0.285 132 S C -1.745 172.591 174.600 -0.441 0.000 1.138 132 S CA -0.949 57.087 58.200 -0.273 0.000 0.855 132 S CB 0.726 63.884 63.200 -0.069 0.000 1.136 132 S HN 0.457 nan 8.310 nan 0.000 0.484 133 W N 0.111 121.454 121.300 0.072 0.000 2.706 133 W HA 0.608 5.287 4.660 0.031 0.000 0.346 133 W C -0.539 176.010 176.519 0.050 0.000 1.071 133 W CA -0.588 56.808 57.345 0.085 0.000 1.206 133 W CB 2.107 31.626 29.460 0.098 0.000 1.413 133 W HN 0.575 nan 8.180 nan 0.000 0.542 134 T N 2.517 117.256 114.554 0.307 0.000 2.788 134 T HA 0.601 4.970 4.350 0.031 0.000 0.296 134 T C -0.258 174.525 174.700 0.138 0.000 1.009 134 T CA -0.431 61.776 62.100 0.178 0.000 0.949 134 T CB 0.541 69.489 68.868 0.133 0.000 0.946 134 T HN 0.480 nan 8.240 nan 0.000 0.453 135 A N 2.269 125.117 122.820 0.047 0.000 2.290 135 A HA 0.741 5.080 4.320 0.031 0.000 0.310 135 A C 1.352 178.896 177.584 -0.067 0.000 1.202 135 A CA -0.577 51.408 52.037 -0.086 0.000 0.837 135 A CB 0.488 19.395 19.000 -0.155 0.000 1.139 135 A HN 0.935 nan 8.150 nan 0.000 0.509 136 A N 2.105 124.870 122.820 -0.091 0.000 2.067 136 A HA 0.323 4.661 4.320 0.031 0.000 0.217 136 A C 0.622 178.204 177.584 -0.003 0.000 1.156 136 A CA 1.696 53.727 52.037 -0.011 0.000 0.683 136 A CB -0.370 18.656 19.000 0.042 0.000 0.808 136 A HN 0.986 nan 8.150 nan 0.000 0.455 137 D N -5.054 115.317 120.400 -0.047 0.000 2.779 137 D HA 0.195 4.854 4.640 0.031 0.000 0.331 137 D C 0.524 176.774 176.300 -0.085 0.000 1.331 137 D CA 0.272 54.266 54.000 -0.011 0.000 0.866 137 D CB -0.211 40.649 40.800 0.099 0.000 1.409 137 D HN -0.035 nan 8.370 nan 0.000 0.486 138 T N -3.147 111.363 114.554 -0.074 0.000 2.962 138 T HA 0.104 4.473 4.350 0.031 0.000 0.270 138 T C 1.799 176.357 174.700 -0.236 0.000 1.088 138 T CA 1.231 63.250 62.100 -0.136 0.000 1.127 138 T CB -0.510 68.295 68.868 -0.106 0.000 0.883 138 T HN 0.582 nan 8.240 nan 0.000 0.493 139 A N 1.977 124.641 122.820 -0.260 0.000 1.873 139 A HA 0.423 4.762 4.320 0.031 0.000 0.215 139 A C 2.818 180.194 177.584 -0.346 0.000 1.186 139 A CA 1.535 53.330 52.037 -0.403 0.000 0.616 139 A CB -1.402 17.252 19.000 -0.576 0.000 0.823 139 A HN 0.707 nan 8.150 nan 0.000 0.442 140 A N -0.724 121.844 122.820 -0.419 0.000 2.019 140 A HA -0.186 4.153 4.320 0.031 0.000 0.219 140 A C 2.036 179.331 177.584 -0.482 0.000 1.164 140 A CA 1.578 53.145 52.037 -0.783 0.000 0.644 140 A CB -0.543 17.808 19.000 -1.081 0.000 0.805 140 A HN 0.673 nan 8.150 nan 0.000 0.449 141 Q N -0.576 119.020 119.800 -0.340 0.000 2.170 141 Q HA -0.134 4.225 4.340 0.031 0.000 0.203 141 Q C 1.804 177.631 176.000 -0.289 0.000 0.976 141 Q CA 1.113 56.759 55.803 -0.262 0.000 0.858 141 Q CB -0.247 28.379 28.738 -0.187 0.000 0.907 141 Q HN 0.613 nan 8.270 nan 0.000 0.433 142 I N 0.345 120.695 120.570 -0.367 0.000 2.179 142 I HA -0.222 3.967 4.170 0.031 0.000 0.242 142 I C 2.129 178.049 176.117 -0.327 0.000 1.088 142 I CA 1.515 62.582 61.300 -0.388 0.000 1.357 142 I CB -1.523 36.071 38.000 -0.677 0.000 1.051 142 I HN 0.188 nan 8.210 nan 0.000 0.409 143 T N 0.522 114.864 114.554 -0.353 0.000 2.708 143 T HA -0.263 4.106 4.350 0.031 0.000 0.266 143 T C 1.870 176.142 174.700 -0.712 0.000 1.037 143 T CA 1.674 63.443 62.100 -0.551 0.000 1.146 143 T CB -0.281 68.206 68.868 -0.635 0.000 0.865 143 T HN 0.392 nan 8.240 nan 0.000 0.435 144 Q N 0.791 120.252 119.800 -0.565 0.000 2.061 144 Q HA -0.187 4.172 4.340 0.031 0.000 0.204 144 Q C 2.438 178.302 176.000 -0.228 0.000 0.984 144 Q CA 1.509 57.046 55.803 -0.445 0.000 0.846 144 Q CB -0.056 28.534 28.738 -0.248 0.000 0.902 144 Q HN 0.464 nan 8.270 nan 0.000 0.421 145 R N 0.060 120.454 120.500 -0.176 0.000 2.081 145 R HA -0.112 4.247 4.340 0.031 0.000 0.235 145 R C 2.428 178.705 176.300 -0.039 0.000 1.131 145 R CA 1.703 57.752 56.100 -0.084 0.000 0.960 145 R CB -0.106 30.138 30.300 -0.094 0.000 0.856 145 R HN 0.213 nan 8.270 nan 0.000 0.436 146 K N -0.605 119.757 120.400 -0.064 0.000 2.057 146 K HA -0.157 4.181 4.320 0.031 0.000 0.207 146 K C 1.763 178.487 176.600 0.207 0.000 1.049 146 K CA 1.195 57.513 56.287 0.052 0.000 0.931 146 K CB -0.056 32.479 32.500 0.058 0.000 0.714 146 K HN 0.234 nan 8.250 nan 0.000 0.440 147 W N 1.807 122.998 121.300 -0.182 0.000 2.518 147 W HA 0.006 4.684 4.660 0.031 0.000 0.273 147 W C 1.736 178.234 176.519 -0.036 0.000 1.247 147 W CA 0.252 57.478 57.345 -0.197 0.000 1.288 147 W CB -0.517 28.616 29.460 -0.544 0.000 1.107 147 W HN 0.189 nan 8.180 nan 0.000 0.586 148 E N 0.145 120.464 120.200 0.199 0.000 2.047 148 E HA -0.145 4.224 4.350 0.031 0.000 0.191 148 E C 2.360 179.039 176.600 0.131 0.000 0.987 148 E CA 1.527 58.048 56.400 0.201 0.000 0.799 148 E CB -0.448 29.345 29.700 0.156 0.000 0.752 148 E HN 0.095 nan 8.360 nan 0.000 0.449 149 A N 1.294 124.171 122.820 0.094 0.000 1.940 149 A HA -0.118 4.221 4.320 0.031 0.000 0.219 149 A C 2.255 179.874 177.584 0.059 0.000 1.176 149 A CA 1.757 53.832 52.037 0.063 0.000 0.631 149 A CB -0.455 18.573 19.000 0.046 0.000 0.814 149 A HN 0.280 nan 8.150 nan 0.000 0.446 150 A N -1.874 120.988 122.820 0.070 0.000 2.251 150 A HA 0.339 4.677 4.320 0.031 0.000 0.209 150 A C 1.034 178.631 177.584 0.023 0.000 1.187 150 A CA 0.360 52.416 52.037 0.033 0.000 0.823 150 A CB -0.275 18.731 19.000 0.011 0.000 0.846 150 A HN 0.467 nan 8.150 nan 0.000 0.486 151 R N -1.462 119.078 120.500 0.066 0.000 3.336 151 R HA -0.158 4.201 4.340 0.031 0.000 0.260 151 R C 0.650 176.977 176.300 0.045 0.000 1.032 151 R CA 0.442 56.583 56.100 0.069 0.000 0.693 151 R CB -2.414 27.907 30.300 0.036 0.000 1.134 151 R HN 0.337 nan 8.270 nan 0.000 0.433 152 V N -0.389 119.563 119.914 0.064 0.000 2.358 152 V HA -0.290 3.848 4.120 0.031 0.000 0.246 152 V C 2.636 178.775 176.094 0.074 0.000 1.047 152 V CA 2.327 64.604 62.300 -0.038 0.000 1.035 152 V CB -0.452 31.208 31.823 -0.272 0.000 0.658 152 V HN 0.693 nan 8.190 nan 0.000 0.452 153 A N 0.027 122.993 122.820 0.244 0.000 1.940 153 A HA -0.272 4.067 4.320 0.031 0.000 0.219 153 A C 2.106 179.663 177.584 -0.045 0.000 1.176 153 A CA 2.114 54.163 52.037 0.019 0.000 0.631 153 A CB -0.507 18.406 19.000 -0.145 0.000 0.814 153 A HN 0.575 nan 8.150 nan 0.000 0.446 154 E N -0.103 120.091 120.200 -0.010 0.000 2.110 154 E HA -0.196 4.173 4.350 0.031 0.000 0.193 154 E C 2.223 178.808 176.600 -0.025 0.000 0.988 154 E CA 1.606 57.994 56.400 -0.021 0.000 0.804 154 E CB -0.223 29.473 29.700 -0.006 0.000 0.745 154 E HN 0.785 nan 8.360 nan 0.000 0.458 155 Q N -0.167 119.611 119.800 -0.038 0.000 2.123 155 Q HA -0.026 4.333 4.340 0.031 0.000 0.199 155 Q C 2.213 178.188 176.000 -0.042 0.000 0.966 155 Q CA 0.779 56.553 55.803 -0.048 0.000 0.845 155 Q CB -0.024 28.663 28.738 -0.084 0.000 0.907 155 Q HN 0.285 nan 8.270 nan 0.000 0.439 156 L N 0.367 121.546 121.223 -0.073 0.000 2.046 156 L HA -0.179 4.180 4.340 0.031 0.000 0.208 156 L C 2.674 179.566 176.870 0.037 0.000 1.077 156 L CA 1.178 55.989 54.840 -0.048 0.000 0.747 156 L CB -0.416 41.571 42.059 -0.121 0.000 0.896 156 L HN 0.192 nan 8.230 nan 0.000 0.432 157 R N 0.491 120.984 120.500 -0.011 0.000 2.091 157 R HA -0.207 4.152 4.340 0.031 0.000 0.238 157 R C 2.312 178.624 176.300 0.021 0.000 1.136 157 R CA 1.572 57.668 56.100 -0.006 0.000 0.959 157 R CB -0.260 30.016 30.300 -0.039 0.000 0.856 157 R HN 0.342 nan 8.270 nan 0.000 0.437 158 A N 0.067 122.903 122.820 0.028 0.000 1.902 158 A HA -0.226 4.113 4.320 0.031 0.000 0.217 158 A C 2.020 179.647 177.584 0.072 0.000 1.181 158 A CA 1.413 53.472 52.037 0.037 0.000 0.623 158 A CB -0.866 18.153 19.000 0.032 0.000 0.818 158 A HN 0.655 nan 8.150 nan 0.000 0.443 159 Y N 0.456 120.754 120.300 -0.004 0.000 2.163 159 Y HA -0.121 4.448 4.550 0.031 0.000 0.288 159 Y C 1.922 177.865 175.900 0.072 0.000 1.136 159 Y CA 1.863 59.980 58.100 0.027 0.000 1.147 159 Y CB -0.335 38.119 38.460 -0.011 0.000 0.987 159 Y HN 0.196 nan 8.280 nan 0.000 0.509 160 L N 0.601 121.854 121.223 0.050 0.000 2.083 160 L HA -0.198 4.161 4.340 0.031 0.000 0.209 160 L C 2.512 179.345 176.870 -0.062 0.000 1.083 160 L CA 2.010 56.848 54.840 -0.003 0.000 0.752 160 L CB -0.698 41.437 42.059 0.125 0.000 0.899 160 L HN 0.437 nan 8.230 nan 0.000 0.433 161 E N -0.251 119.925 120.200 -0.041 0.000 2.371 161 E HA -0.021 4.348 4.350 0.031 0.000 0.194 161 E C 1.701 178.271 176.600 -0.049 0.000 1.012 161 E CA 0.818 57.195 56.400 -0.038 0.000 0.860 161 E CB 0.067 29.752 29.700 -0.025 0.000 0.811 161 E HN 0.374 nan 8.360 nan 0.000 0.502 162 G N 1.399 110.157 108.800 -0.070 0.000 2.601 162 G HA2 -0.032 3.947 3.960 0.031 0.000 0.214 162 G HA3 -0.032 3.947 3.960 0.031 0.000 0.214 162 G C 1.149 176.010 174.900 -0.065 0.000 2.067 162 G CA 0.093 45.164 45.100 -0.048 0.000 0.774 162 G HN 0.117 nan 8.290 nan 0.000 0.729 163 E N -0.481 119.682 120.200 -0.063 0.000 2.097 163 E HA -0.195 4.174 4.350 0.031 0.000 0.196 163 E C 2.461 179.046 176.600 -0.025 0.000 1.000 163 E CA 1.192 57.633 56.400 0.069 0.000 0.804 163 E CB -0.272 29.523 29.700 0.158 0.000 0.740 163 E HN 0.329 nan 8.360 nan 0.000 0.454 164 c N 0.649 118.978 118.600 -0.451 0.000 2.413 164 c HA -0.145 4.444 4.570 0.031 0.000 0.276 164 c C 2.920 177.010 174.090 0.001 0.000 1.236 164 c CA 1.337 57.520 56.329 -0.245 0.000 1.735 164 c CB -0.942 41.384 42.510 -0.306 0.000 2.031 164 c HN 0.435 nan 8.230 nan 0.000 0.474 165 V N -0.385 119.506 119.914 -0.038 0.000 2.427 165 V HA -0.133 4.006 4.120 0.031 0.000 0.248 165 V C 2.162 178.230 176.094 -0.043 0.000 1.051 165 V CA 2.437 64.728 62.300 -0.016 0.000 1.048 165 V CB -1.189 30.621 31.823 -0.021 0.000 0.666 165 V HN 0.613 nan 8.190 nan 0.000 0.456 166 E N -0.251 119.916 120.200 -0.056 0.000 2.072 166 E HA -0.145 4.224 4.350 0.031 0.000 0.191 166 E C 1.845 178.281 176.600 -0.274 0.000 0.985 166 E CA 1.833 58.140 56.400 -0.156 0.000 0.801 166 E CB -0.291 29.309 29.700 -0.167 0.000 0.750 166 E HN 0.774 nan 8.360 nan 0.000 0.452 167 W N 0.593 121.765 121.300 -0.213 0.000 2.418 167 W HA -0.067 4.612 4.660 0.031 0.000 0.292 167 W C 2.102 178.230 176.519 -0.652 0.000 1.213 167 W CA 0.157 57.244 57.345 -0.429 0.000 1.283 167 W CB -0.460 28.840 29.460 -0.266 0.000 1.119 167 W HN 0.114 nan 8.180 nan 0.000 0.542 168 L N 1.393 122.560 121.223 -0.094 0.000 2.042 168 L HA -0.187 4.171 4.340 0.031 0.000 0.210 168 L C 2.536 179.309 176.870 -0.161 0.000 1.076 168 L CA 2.060 56.867 54.840 -0.056 0.000 0.749 168 L CB -1.040 41.048 42.059 0.048 0.000 0.893 168 L HN 0.041 nan 8.230 nan 0.000 0.432 169 R N -0.507 119.888 120.500 -0.174 0.000 2.081 169 R HA -0.217 4.142 4.340 0.031 0.000 0.235 169 R C 2.553 178.713 176.300 -0.233 0.000 1.131 169 R CA 1.683 57.671 56.100 -0.186 0.000 0.960 169 R CB -0.357 29.847 30.300 -0.161 0.000 0.856 169 R HN 0.454 nan 8.270 nan 0.000 0.436 170 R N -0.520 119.789 120.500 -0.319 0.000 2.073 170 R HA -0.189 4.170 4.340 0.031 0.000 0.234 170 R C 1.863 178.064 176.300 -0.165 0.000 1.134 170 R CA 1.861 57.777 56.100 -0.307 0.000 0.952 170 R CB -0.437 29.571 30.300 -0.487 0.000 0.850 170 R HN 0.267 nan 8.270 nan 0.000 0.433 171 Y N 0.989 121.206 120.300 -0.138 0.000 2.181 171 Y HA -0.153 4.416 4.550 0.031 0.000 0.288 171 Y C 2.199 177.757 175.900 -0.571 0.000 1.146 171 Y CA 0.840 58.755 58.100 -0.307 0.000 1.164 171 Y CB -0.708 37.545 38.460 -0.345 0.000 0.982 171 Y HN 0.059 nan 8.280 nan 0.000 0.515 172 L N -0.360 120.673 121.223 -0.317 0.000 2.083 172 L HA -0.211 4.148 4.340 0.031 0.000 0.209 172 L C 2.490 179.174 176.870 -0.309 0.000 1.083 172 L CA 1.736 56.334 54.840 -0.405 0.000 0.752 172 L CB -0.393 41.419 42.059 -0.412 0.000 0.899 172 L HN 0.144 nan 8.230 nan 0.000 0.433 173 E N 0.554 120.623 120.200 -0.218 0.000 2.028 173 E HA -0.179 4.190 4.350 0.031 0.000 0.190 173 E C 1.923 178.450 176.600 -0.122 0.000 0.984 173 E CA 1.365 57.675 56.400 -0.150 0.000 0.800 173 E CB -0.057 29.571 29.700 -0.120 0.000 0.758 173 E HN 0.284 nan 8.360 nan 0.000 0.448 174 N N -0.124 118.520 118.700 -0.093 0.000 2.223 174 N HA -0.059 4.699 4.740 0.031 0.000 0.185 174 N C 1.284 176.774 175.510 -0.033 0.000 1.016 174 N CA 1.401 54.451 53.050 0.001 0.000 0.863 174 N CB -0.432 38.134 38.487 0.131 0.000 0.983 174 N HN 0.285 nan 8.380 nan 0.000 0.429 175 G N 0.897 109.506 108.800 -0.318 0.000 3.448 175 G HA2 -0.024 3.955 3.960 0.031 0.000 0.261 175 G HA3 -0.024 3.955 3.960 0.031 0.000 0.261 175 G C 1.179 175.880 174.900 -0.333 0.000 1.173 175 G CA -0.247 44.524 45.100 -0.547 0.000 0.835 175 G HN 0.396 nan 8.290 nan 0.000 0.534 176 K N 0.416 120.701 120.400 -0.191 0.000 2.280 176 K HA -0.082 4.257 4.320 0.031 0.000 0.202 176 K C 1.705 178.264 176.600 -0.067 0.000 1.047 176 K CA 1.304 57.513 56.287 -0.130 0.000 0.942 176 K CB -0.061 32.385 32.500 -0.090 0.000 0.739 176 K HN 0.389 nan 8.250 nan 0.000 0.457 177 E N 1.330 121.508 120.200 -0.037 0.000 2.110 177 E HA -0.191 4.177 4.350 0.031 0.000 0.193 177 E C 1.401 178.000 176.600 -0.001 0.000 0.988 177 E CA 2.089 58.488 56.400 -0.001 0.000 0.804 177 E CB 0.106 29.822 29.700 0.026 0.000 0.745 177 E HN 0.634 nan 8.360 nan 0.000 0.458 178 T N -2.071 112.470 114.554 -0.022 0.000 3.085 178 T HA 0.129 4.498 4.350 0.031 0.000 0.241 178 T C 2.017 176.685 174.700 -0.055 0.000 0.988 178 T CA -0.068 62.011 62.100 -0.035 0.000 1.117 178 T CB -0.467 68.403 68.868 0.004 0.000 0.978 178 T HN 0.075 nan 8.240 nan 0.000 0.454 179 L N 0.886 122.047 121.223 -0.103 0.000 2.201 179 L HA 0.069 4.428 4.340 0.031 0.000 0.212 179 L C 2.226 179.139 176.870 0.072 0.000 1.105 179 L CA 1.196 56.005 54.840 -0.052 0.000 0.775 179 L CB -0.567 41.316 42.059 -0.295 0.000 0.913 179 L HN 0.348 nan 8.230 nan 0.000 0.440 180 Q N -0.178 119.636 119.800 0.022 0.000 2.201 180 Q HA 0.166 4.525 4.340 0.031 0.000 0.217 180 Q C 0.115 176.181 176.000 0.110 0.000 0.860 180 Q CA -0.087 55.770 55.803 0.090 0.000 0.984 180 Q CB 0.607 29.357 28.738 0.019 0.000 1.095 180 Q HN 0.234 nan 8.270 nan 0.000 0.477 181 R N 0.821 121.401 120.500 0.134 0.000 2.439 181 R HA 0.582 4.941 4.340 0.031 0.000 0.310 181 R C -1.362 175.092 176.300 0.257 0.000 0.955 181 R CA -0.275 55.913 56.100 0.146 0.000 0.853 181 R CB 1.273 31.629 30.300 0.093 0.000 1.171 181 R HN 0.088 nan 8.270 nan 0.000 0.449 182 A N 3.938 126.910 122.820 0.253 0.000 2.301 182 A HA 0.298 4.637 4.320 0.031 0.000 0.298 182 A C -0.887 176.890 177.584 0.322 0.000 1.185 182 A CA -0.613 51.632 52.037 0.346 0.000 0.830 182 A CB 0.649 19.803 19.000 0.256 0.000 1.112 182 A HN 0.711 nan 8.150 nan 0.000 0.508 183 D N 4.597 125.233 120.400 0.394 0.000 2.329 183 D HA 0.372 5.031 4.640 0.031 0.000 0.232 183 D C -2.420 174.022 176.300 0.237 0.000 1.088 183 D CA -0.998 53.167 54.000 0.276 0.000 0.835 183 D CB 1.575 42.526 40.800 0.252 0.000 1.078 183 D HN 0.321 nan 8.370 nan 0.000 0.495 184 P HA 0.176 nan 4.420 nan 0.000 0.274 184 P C -2.619 174.684 177.300 0.006 0.000 1.237 184 P CA -1.385 61.746 63.100 0.051 0.000 0.793 184 P CB 0.041 31.800 31.700 0.098 0.000 0.977 185 P HA 0.136 nan 4.420 nan 0.000 0.271 185 P C -0.410 176.949 177.300 0.098 0.000 1.216 185 P CA 0.142 63.281 63.100 0.065 0.000 0.771 185 P CB 0.539 32.181 31.700 -0.097 0.000 0.864 186 K N 1.829 122.322 120.400 0.156 0.000 2.297 186 K HA 0.351 4.690 4.320 0.031 0.000 0.286 186 K C 0.586 177.311 176.600 0.209 0.000 1.053 186 K CA -0.163 56.212 56.287 0.146 0.000 0.940 186 K CB 0.418 32.994 32.500 0.127 0.000 1.019 186 K HN 0.511 nan 8.250 nan 0.000 0.475 187 T N 0.282 114.951 114.554 0.193 0.000 2.887 187 T HA 0.505 4.874 4.350 0.031 0.000 0.288 187 T C -0.597 174.298 174.700 0.325 0.000 1.021 187 T CA -0.952 61.288 62.100 0.234 0.000 1.000 187 T CB 1.557 70.495 68.868 0.117 0.000 1.034 187 T HN 0.820 nan 8.240 nan 0.000 0.467 188 H N -0.935 118.255 119.070 0.200 0.000 3.003 188 H HA 0.604 5.181 4.556 0.036 0.000 0.327 188 H C -2.212 173.323 175.328 0.344 0.000 1.353 188 H CA -0.947 55.223 56.048 0.204 0.000 1.142 188 H CB 0.973 30.813 29.762 0.130 0.000 1.864 188 H HN 0.579 nan 8.280 nan 0.000 0.529 189 V N 2.055 122.170 119.914 0.334 0.000 2.495 189 V HA 0.460 4.599 4.120 0.031 0.000 0.298 189 V C 0.350 176.711 176.094 0.445 0.000 1.031 189 V CA -0.170 62.353 62.300 0.372 0.000 0.871 189 V CB 1.474 33.565 31.823 0.446 0.000 0.988 189 V HN 1.036 nan 8.190 nan 0.000 0.432 190 T N 0.418 115.192 114.554 0.367 0.000 2.942 190 T HA 0.572 4.941 4.350 0.031 0.000 0.289 190 T C -0.778 173.812 174.700 -0.183 0.000 1.044 190 T CA -0.660 61.566 62.100 0.210 0.000 1.023 190 T CB 2.000 71.070 68.868 0.337 0.000 1.123 190 T HN 0.730 nan 8.240 nan 0.000 0.512 191 H N 0.928 119.601 119.070 -0.661 0.000 2.609 191 H HA 0.299 4.874 4.556 0.033 0.000 0.344 191 H C -1.230 173.569 175.328 -0.882 0.000 1.040 191 H CA -0.564 54.952 56.048 -0.886 0.000 1.216 191 H CB 1.030 29.972 29.762 -1.367 0.000 1.529 191 H HN 0.756 nan 8.280 nan 0.000 0.519 192 H N 5.796 124.565 119.070 -0.502 0.000 2.866 192 H HA 0.223 4.797 4.556 0.030 0.000 0.287 192 H C -2.566 172.537 175.328 -0.374 0.000 1.106 192 H CA -1.806 54.061 56.048 -0.302 0.000 1.396 192 H CB 1.368 30.993 29.762 -0.229 0.000 1.469 192 H HN 0.437 nan 8.280 nan 0.000 0.500 193 P HA 0.002 nan 4.420 nan 0.000 0.262 193 P C 0.764 177.998 177.300 -0.108 0.000 1.182 193 P CA 0.441 63.444 63.100 -0.161 0.000 0.761 193 P CB 1.036 32.709 31.700 -0.044 0.000 0.795 194 I N 0.771 121.271 120.570 -0.117 0.000 2.810 194 I HA 0.004 4.193 4.170 0.031 0.000 0.262 194 I C 1.129 177.221 176.117 -0.042 0.000 1.131 194 I CA 0.865 62.121 61.300 -0.074 0.000 1.453 194 I CB 0.137 38.087 38.000 -0.082 0.000 1.161 194 I HN 0.436 nan 8.210 nan 0.000 0.444 195 S N -1.614 114.058 115.700 -0.046 0.000 2.757 195 S HA 0.238 4.726 4.470 0.031 0.000 0.285 195 S C -0.355 174.172 174.600 -0.122 0.000 1.196 195 S CA -0.733 57.443 58.200 -0.041 0.000 0.856 195 S CB 1.034 64.269 63.200 0.060 0.000 1.212 195 S HN -0.024 nan 8.310 nan 0.000 0.516 196 D N 0.274 120.514 120.400 -0.266 0.000 2.371 196 D HA 0.030 4.688 4.640 0.031 0.000 0.221 196 D C 0.941 176.984 176.300 -0.428 0.000 0.986 196 D CA 0.970 54.757 54.000 -0.354 0.000 0.899 196 D CB -0.217 40.341 40.800 -0.403 0.000 0.902 196 D HN 0.555 nan 8.370 nan 0.000 0.530 197 H N 0.059 119.117 119.070 -0.020 0.000 2.654 197 H HA 0.192 4.767 4.556 0.030 0.000 0.264 197 H C 0.602 175.904 175.328 -0.042 0.000 0.954 197 H CA 0.425 56.459 56.048 -0.023 0.000 1.199 197 H CB 1.217 30.966 29.762 -0.023 0.000 1.446 197 H HN 0.361 nan 8.280 nan 0.000 0.516 198 E N -0.079 120.126 120.200 0.009 0.000 2.396 198 E HA 0.687 5.056 4.350 0.031 0.000 0.280 198 E C -1.675 174.831 176.600 -0.157 0.000 1.065 198 E CA -1.168 55.192 56.400 -0.067 0.000 0.831 198 E CB 1.906 31.575 29.700 -0.052 0.000 1.272 198 E HN 0.048 nan 8.360 nan 0.000 0.443 199 A N 0.854 123.509 122.820 -0.275 0.000 2.587 199 A HA 0.693 5.032 4.320 0.031 0.000 0.293 199 A C -0.876 176.427 177.584 -0.468 0.000 1.087 199 A CA -0.728 51.040 52.037 -0.448 0.000 0.692 199 A CB 2.083 20.558 19.000 -0.876 0.000 1.291 199 A HN 0.456 nan 8.150 nan 0.000 0.407 200 T N 1.920 116.218 114.554 -0.426 0.000 2.817 200 T HA 0.507 4.876 4.350 0.031 0.000 0.293 200 T C -0.214 174.223 174.700 -0.439 0.000 0.964 200 T CA 0.101 61.978 62.100 -0.371 0.000 1.085 200 T CB 0.044 68.771 68.868 -0.236 0.000 0.921 200 T HN 0.394 nan 8.240 nan 0.000 0.502 201 L N 3.863 124.788 121.223 -0.495 0.000 2.282 201 L HA 0.565 4.924 4.340 0.031 0.000 0.288 201 L C 0.466 177.245 176.870 -0.151 0.000 1.033 201 L CA -0.679 53.926 54.840 -0.391 0.000 0.807 201 L CB 1.181 42.878 42.059 -0.603 0.000 1.209 201 L HN 0.434 nan 8.230 nan 0.000 0.423 202 R N 2.854 123.387 120.500 0.056 0.000 2.439 202 R HA 0.411 4.770 4.340 0.031 0.000 0.310 202 R C -1.309 175.048 176.300 0.096 0.000 0.955 202 R CA -0.445 55.639 56.100 -0.026 0.000 0.853 202 R CB 1.631 31.674 30.300 -0.428 0.000 1.171 202 R HN 0.697 nan 8.270 nan 0.000 0.449 203 c N 6.707 125.410 118.600 0.171 0.000 2.255 203 c HA 0.554 5.143 4.570 0.031 0.000 0.326 203 c C -0.961 173.088 174.090 -0.069 0.000 1.258 203 c CA -0.657 55.689 56.329 0.029 0.000 1.676 203 c CB -0.643 41.699 42.510 -0.280 0.000 2.314 203 c HN 0.880 nan 8.230 nan 0.000 0.509 204 W N 4.371 125.643 121.300 -0.046 0.000 2.496 204 W HA 0.615 5.304 4.660 0.048 0.000 0.327 204 W C 0.018 176.588 176.519 0.086 0.000 1.086 204 W CA -0.458 56.907 57.345 0.033 0.000 1.222 204 W CB 1.309 30.671 29.460 -0.164 0.000 1.304 204 W HN 0.897 nan 8.180 nan 0.000 0.547 205 A N 4.382 127.455 122.820 0.422 0.000 2.332 205 A HA 0.858 5.197 4.320 0.031 0.000 0.300 205 A C -1.415 176.519 177.584 0.584 0.000 1.153 205 A CA -0.601 51.651 52.037 0.358 0.000 0.764 205 A CB 0.501 19.562 19.000 0.102 0.000 1.174 205 A HN 0.691 nan 8.150 nan 0.000 0.467 206 L N 1.397 122.914 121.223 0.489 0.000 2.370 206 L HA 0.727 5.086 4.340 0.031 0.000 0.266 206 L C 1.128 178.170 176.870 0.287 0.000 1.002 206 L CA -0.236 54.829 54.840 0.376 0.000 0.818 206 L CB 2.175 44.404 42.059 0.283 0.000 1.325 206 L HN 1.249 nan 8.230 nan 0.000 0.418 207 G N 1.717 110.590 108.800 0.121 0.000 2.160 207 G HA2 -0.296 3.683 3.960 0.031 0.000 0.251 207 G HA3 -0.296 3.683 3.960 0.031 0.000 0.251 207 G C -0.248 174.725 174.900 0.122 0.000 1.008 207 G CA 0.517 45.659 45.100 0.069 0.000 0.724 207 G HN 0.556 nan 8.290 nan 0.000 0.514 208 F N -1.246 118.768 119.950 0.107 0.000 2.403 208 F HA 0.856 5.402 4.527 0.031 0.000 0.326 208 F C -0.166 175.831 175.800 0.328 0.000 1.081 208 F CA -2.516 55.515 58.000 0.051 0.000 1.041 208 F CB 1.129 39.956 39.000 -0.289 0.000 1.234 208 F HN 0.188 nan 8.300 nan 0.000 0.503 209 Y N 3.034 123.600 120.300 0.444 0.000 2.442 209 Y HA 0.478 5.049 4.550 0.034 0.000 0.330 209 Y C -2.936 173.286 175.900 0.538 0.000 1.100 209 Y CA -2.369 56.026 58.100 0.491 0.000 1.034 209 Y CB 2.318 40.970 38.460 0.320 0.000 1.285 209 Y HN 0.518 nan 8.280 nan 0.000 0.440 210 P HA 0.227 nan 4.420 nan 0.000 0.289 210 P C -0.138 177.142 177.300 -0.034 0.000 1.299 210 P CA 0.338 63.042 63.100 -0.660 0.000 0.766 210 P CB 0.981 32.334 31.700 -0.579 0.000 1.226 211 A N -1.108 121.473 122.820 -0.398 0.000 2.014 211 A HA -0.089 4.249 4.320 0.031 0.000 0.218 211 A C 1.131 178.707 177.584 -0.013 0.000 1.163 211 A CA 0.989 52.732 52.037 -0.489 0.000 0.652 211 A CB -1.098 17.175 19.000 -1.213 0.000 0.808 211 A HN 0.578 nan 8.150 nan 0.000 0.449 212 E N 0.014 120.163 120.200 -0.086 0.000 2.417 212 E HA 0.404 4.773 4.350 0.031 0.000 0.261 212 E C -0.567 176.019 176.600 -0.024 0.000 1.000 212 E CA 0.439 56.792 56.400 -0.078 0.000 0.919 212 E CB 0.028 29.645 29.700 -0.138 0.000 0.955 212 E HN 0.408 nan 8.360 nan 0.000 0.455 213 I N 2.827 123.369 120.570 -0.048 0.000 2.882 213 I HA 0.326 4.515 4.170 0.031 0.000 0.298 213 I C -1.383 174.677 176.117 -0.094 0.000 1.462 213 I CA -0.362 60.878 61.300 -0.100 0.000 1.000 213 I CB 2.263 40.060 38.000 -0.338 0.000 1.340 213 I HN 0.476 nan 8.210 nan 0.000 0.462 214 T N 6.516 121.014 114.554 -0.093 0.000 2.841 214 T HA 0.595 4.964 4.350 0.031 0.000 0.285 214 T C -0.903 173.752 174.700 -0.074 0.000 0.991 214 T CA -0.429 61.630 62.100 -0.069 0.000 0.966 214 T CB 1.372 70.210 68.868 -0.051 0.000 0.962 214 T HN 0.295 nan 8.240 nan 0.000 0.438 215 L N 3.707 124.891 121.223 -0.065 0.000 2.381 215 L HA 0.730 5.089 4.340 0.031 0.000 0.274 215 L C -0.103 176.738 176.870 -0.047 0.000 0.988 215 L CA -0.625 54.168 54.840 -0.078 0.000 0.824 215 L CB 2.043 44.055 42.059 -0.078 0.000 1.263 215 L HN 0.848 nan 8.230 nan 0.000 0.410 216 T N -1.801 112.720 114.554 -0.055 0.000 2.900 216 T HA 0.500 4.869 4.350 0.031 0.000 0.303 216 T C -1.347 173.363 174.700 0.018 0.000 1.142 216 T CA -0.715 61.401 62.100 0.027 0.000 1.007 216 T CB 1.345 70.244 68.868 0.052 0.000 1.156 216 T HN 0.385 nan 8.240 nan 0.000 0.490 217 W N 1.157 122.548 121.300 0.153 0.000 2.469 217 W HA 0.593 5.255 4.660 0.002 0.000 0.320 217 W C 0.267 176.900 176.519 0.189 0.000 1.086 217 W CA -0.537 56.928 57.345 0.200 0.000 1.211 217 W CB 1.779 31.352 29.460 0.189 0.000 1.298 217 W HN 0.655 nan 8.180 nan 0.000 0.525 218 Q N 2.316 122.432 119.800 0.528 0.000 2.348 218 Q HA 0.518 4.877 4.340 0.031 0.000 0.271 218 Q C -0.737 175.363 176.000 0.167 0.000 1.067 218 Q CA -1.308 54.667 55.803 0.287 0.000 0.839 218 Q CB 2.837 31.709 28.738 0.223 0.000 1.354 218 Q HN 0.362 nan 8.270 nan 0.000 0.447 219 R N 1.841 122.299 120.500 -0.071 0.000 2.388 219 R HA 0.133 4.492 4.340 0.031 0.000 0.314 219 R C -1.016 175.176 176.300 -0.181 0.000 0.959 219 R CA -0.153 55.711 56.100 -0.393 0.000 0.851 219 R CB 0.585 30.522 30.300 -0.605 0.000 1.168 219 R HN 0.668 nan 8.270 nan 0.000 0.472 220 D N 3.761 124.089 120.400 -0.119 0.000 2.737 220 D HA -0.205 4.454 4.640 0.031 0.000 0.233 220 D C 0.679 176.974 176.300 -0.008 0.000 1.155 220 D CA 1.863 55.840 54.000 -0.038 0.000 0.667 220 D CB -0.906 39.865 40.800 -0.047 0.000 1.060 220 D HN 1.097 nan 8.370 nan 0.000 0.427 221 G N -0.193 108.620 108.800 0.022 0.000 2.176 221 G HA2 -0.342 3.637 3.960 0.031 0.000 0.253 221 G HA3 -0.342 3.637 3.960 0.031 0.000 0.253 221 G C 0.046 174.938 174.900 -0.012 0.000 0.979 221 G CA 0.471 45.580 45.100 0.016 0.000 0.641 221 G HN 0.512 nan 8.290 nan 0.000 0.530 222 E N 0.718 120.912 120.200 -0.011 0.000 2.166 222 E HA 0.401 4.770 4.350 0.031 0.000 0.275 222 E C -0.828 175.779 176.600 0.013 0.000 0.941 222 E CA -0.881 55.512 56.400 -0.011 0.000 0.784 222 E CB 0.705 30.396 29.700 -0.016 0.000 1.115 222 E HN 0.172 nan 8.360 nan 0.000 0.399 223 D N 2.958 123.366 120.400 0.013 0.000 2.425 223 D HA -0.006 4.653 4.640 0.031 0.000 0.247 223 D C -0.024 176.319 176.300 0.071 0.000 1.147 223 D CA 0.375 54.403 54.000 0.046 0.000 0.879 223 D CB 0.780 41.593 40.800 0.021 0.000 1.179 223 D HN 0.245 nan 8.370 nan 0.000 0.456 224 Q N 1.602 121.479 119.800 0.128 0.000 2.526 224 Q HA 0.060 4.419 4.340 0.031 0.000 0.353 224 Q C 1.222 177.292 176.000 0.116 0.000 0.977 224 Q CA -0.093 55.786 55.803 0.128 0.000 1.027 224 Q CB -0.092 28.760 28.738 0.190 0.000 1.272 224 Q HN 0.574 nan 8.270 nan 0.000 0.420 225 T N -2.184 112.420 114.554 0.083 0.000 2.635 225 T HA -0.286 4.083 4.350 0.031 0.000 0.267 225 T C 1.743 176.477 174.700 0.056 0.000 1.040 225 T CA 1.441 63.582 62.100 0.068 0.000 1.156 225 T CB 0.066 68.958 68.868 0.041 0.000 0.863 225 T HN 0.152 nan 8.240 nan 0.000 0.430 226 Q N 1.413 121.239 119.800 0.043 0.000 2.291 226 Q HA -0.052 4.307 4.340 0.031 0.000 0.205 226 Q C 1.275 177.295 176.000 0.033 0.000 0.970 226 Q CA 1.314 57.135 55.803 0.031 0.000 0.876 226 Q CB -0.309 28.442 28.738 0.023 0.000 0.935 226 Q HN 0.615 nan 8.270 nan 0.000 0.455 227 D N -0.919 119.508 120.400 0.046 0.000 2.395 227 D HA 0.081 4.739 4.640 0.031 0.000 0.213 227 D C -0.476 175.848 176.300 0.039 0.000 1.110 227 D CA 0.172 54.193 54.000 0.035 0.000 0.835 227 D CB 0.599 41.422 40.800 0.038 0.000 0.965 227 D HN 0.035 nan 8.370 nan 0.000 0.505 228 T N 0.915 115.512 114.554 0.072 0.000 2.795 228 T HA 0.170 4.539 4.350 0.031 0.000 0.282 228 T C 0.033 174.788 174.700 0.091 0.000 0.980 228 T CA -0.480 61.687 62.100 0.112 0.000 1.012 228 T CB 2.364 71.347 68.868 0.192 0.000 0.936 228 T HN -0.051 nan 8.240 nan 0.000 0.457 229 E N 3.049 123.316 120.200 0.113 0.000 2.089 229 E HA 0.353 4.722 4.350 0.031 0.000 0.284 229 E C -1.202 175.448 176.600 0.083 0.000 1.023 229 E CA -0.667 55.793 56.400 0.099 0.000 0.819 229 E CB 0.438 30.238 29.700 0.166 0.000 1.076 229 E HN 0.301 nan 8.360 nan 0.000 0.396 230 L N 6.897 128.095 121.223 -0.042 0.000 2.316 230 L HA 0.288 4.647 4.340 0.031 0.000 0.280 230 L C -0.733 175.960 176.870 -0.295 0.000 1.006 230 L CA -0.832 53.934 54.840 -0.124 0.000 0.836 230 L CB 1.386 43.418 42.059 -0.045 0.000 1.221 230 L HN 0.393 nan 8.230 nan 0.000 0.418 231 V N 1.765 121.323 119.914 -0.594 0.000 2.834 231 V HA 0.502 4.641 4.120 0.031 0.000 0.301 231 V C 0.381 176.276 176.094 -0.332 0.000 1.066 231 V CA -0.794 61.147 62.300 -0.599 0.000 1.052 231 V CB 0.722 31.934 31.823 -1.018 0.000 1.021 231 V HN 0.712 nan 8.190 nan 0.000 0.480 232 E N 1.832 121.895 120.200 -0.228 0.000 2.413 232 E HA 0.134 4.503 4.350 0.031 0.000 0.263 232 E C 0.410 176.957 176.600 -0.089 0.000 1.015 232 E CA 0.214 56.538 56.400 -0.127 0.000 0.916 232 E CB 0.381 30.025 29.700 -0.093 0.000 0.947 232 E HN 0.869 nan 8.360 nan 0.000 0.440 233 T N 4.017 118.557 114.554 -0.023 0.000 2.928 233 T HA 0.149 4.518 4.350 0.031 0.000 0.305 233 T C 0.652 175.405 174.700 0.089 0.000 1.035 233 T CA 0.182 62.323 62.100 0.068 0.000 1.145 233 T CB 0.169 69.086 68.868 0.081 0.000 0.963 233 T HN 0.361 nan 8.240 nan 0.000 0.545 234 R N 2.920 123.512 120.500 0.154 0.000 2.744 234 R HA 0.578 4.937 4.340 0.031 0.000 0.279 234 R C -3.305 173.106 176.300 0.186 0.000 0.977 234 R CA -2.458 53.729 56.100 0.145 0.000 0.906 234 R CB 1.491 31.833 30.300 0.070 0.000 1.197 234 R HN 0.273 nan 8.270 nan 0.000 0.463 235 P HA 0.103 nan 4.420 nan 0.000 0.280 235 P C -0.046 177.175 177.300 -0.131 0.000 1.244 235 P CA -0.211 62.817 63.100 -0.120 0.000 0.784 235 P CB 1.694 33.345 31.700 -0.080 0.000 0.913 236 A N 3.009 125.693 122.820 -0.227 0.000 2.067 236 A HA 0.290 4.629 4.320 0.031 0.000 0.217 236 A C 1.653 179.176 177.584 -0.102 0.000 1.156 236 A CA 1.406 53.370 52.037 -0.122 0.000 0.683 236 A CB -1.194 17.731 19.000 -0.126 0.000 0.808 236 A HN 0.697 nan 8.150 nan 0.000 0.455 237 G N -0.161 108.555 108.800 -0.141 0.000 2.201 237 G HA2 -0.229 3.750 3.960 0.031 0.000 0.212 237 G HA3 -0.229 3.750 3.960 0.031 0.000 0.212 237 G C 0.205 175.049 174.900 -0.093 0.000 0.994 237 G CA 0.725 45.769 45.100 -0.094 0.000 0.644 237 G HN 0.839 nan 8.290 nan 0.000 0.508 238 D N -0.531 119.800 120.400 -0.116 0.000 2.538 238 D HA 0.377 5.036 4.640 0.031 0.000 0.231 238 D C 1.136 177.372 176.300 -0.108 0.000 1.229 238 D CA 0.367 54.312 54.000 -0.093 0.000 0.828 238 D CB 0.017 40.774 40.800 -0.072 0.000 1.035 238 D HN 0.987 nan 8.370 nan 0.000 0.495 239 R N -1.296 119.112 120.500 -0.154 0.000 2.557 239 R HA -0.193 4.166 4.340 0.031 0.000 0.344 239 R C -0.509 175.661 176.300 -0.216 0.000 0.359 239 R CA 1.363 57.389 56.100 -0.124 0.000 1.446 239 R CB -2.353 27.890 30.300 -0.094 0.000 1.707 239 R HN 0.298 nan 8.270 nan 0.000 0.276 240 T N -1.379 113.004 114.554 -0.286 0.000 2.897 240 T HA 0.733 5.102 4.350 0.031 0.000 0.278 240 T C 0.035 174.275 174.700 -0.767 0.000 0.981 240 T CA -0.474 61.440 62.100 -0.310 0.000 0.973 240 T CB 1.054 69.854 68.868 -0.114 0.000 1.092 240 T HN 0.159 nan 8.240 nan 0.000 0.543 241 F N -0.374 119.312 119.950 -0.439 0.000 2.611 241 F HA 0.610 5.156 4.527 0.033 0.000 0.324 241 F C 0.386 175.675 175.800 -0.852 0.000 1.061 241 F CA -0.992 56.621 58.000 -0.645 0.000 0.954 241 F CB 2.339 40.888 39.000 -0.752 0.000 1.301 241 F HN 0.575 nan 8.300 nan 0.000 0.482 242 Q N 0.941 120.638 119.800 -0.172 0.000 2.423 242 Q HA 0.652 5.011 4.340 0.031 0.000 0.278 242 Q C -1.451 174.768 176.000 0.365 0.000 1.097 242 Q CA -1.308 54.599 55.803 0.175 0.000 0.809 242 Q CB 3.790 32.664 28.738 0.227 0.000 1.391 242 Q HN 0.530 nan 8.270 nan 0.000 0.428 243 K N 1.284 121.970 120.400 0.478 0.000 2.568 243 K HA 0.503 4.841 4.320 0.031 0.000 0.273 243 K C -1.982 174.755 176.600 0.228 0.000 0.951 243 K CA -0.612 55.820 56.287 0.241 0.000 0.854 243 K CB 1.952 34.597 32.500 0.243 0.000 1.424 243 K HN 0.756 nan 8.250 nan 0.000 0.427 244 W N 0.829 122.095 121.300 -0.058 0.000 3.083 244 W HA 0.824 5.498 4.660 0.024 0.000 0.333 244 W C -1.899 174.526 176.519 -0.157 0.000 1.217 244 W CA -1.119 56.081 57.345 -0.242 0.000 1.170 244 W CB 1.329 30.358 29.460 -0.719 0.000 1.437 244 W HN 0.681 nan 8.180 nan 0.000 0.557 245 A N 1.295 124.337 122.820 0.369 0.000 2.393 245 A HA 0.899 5.238 4.320 0.031 0.000 0.306 245 A C -1.405 176.548 177.584 0.616 0.000 1.050 245 A CA -0.517 51.766 52.037 0.410 0.000 0.724 245 A CB 1.401 20.542 19.000 0.235 0.000 1.248 245 A HN 1.350 nan 8.150 nan 0.000 0.424 246 A N 1.029 124.152 122.820 0.505 0.000 2.475 246 A HA 0.858 5.197 4.320 0.031 0.000 0.301 246 A C -0.571 176.977 177.584 -0.060 0.000 1.059 246 A CA -0.150 52.001 52.037 0.189 0.000 0.710 246 A CB 1.508 20.528 19.000 0.034 0.000 1.288 246 A HN 2.247 nan 8.150 nan 0.000 0.408 247 V N -0.655 119.002 119.914 -0.427 0.000 2.925 247 V HA 0.816 4.954 4.120 0.031 0.000 0.311 247 V C -0.589 175.224 176.094 -0.470 0.000 1.104 247 V CA -0.873 61.154 62.300 -0.456 0.000 0.954 247 V CB 1.335 32.767 31.823 -0.653 0.000 1.022 247 V HN 0.722 nan 8.190 nan 0.000 0.427 248 V N 3.643 123.362 119.914 -0.325 0.000 2.432 248 V HA 0.543 4.682 4.120 0.031 0.000 0.275 248 V C -0.012 175.873 176.094 -0.348 0.000 1.043 248 V CA -0.226 61.892 62.300 -0.302 0.000 0.925 248 V CB 1.355 33.072 31.823 -0.178 0.000 0.985 248 V HN 0.761 nan 8.190 nan 0.000 0.466 249 V N 7.516 127.182 119.914 -0.414 0.000 2.487 249 V HA 0.412 4.551 4.120 0.031 0.000 0.298 249 V C -2.392 173.578 176.094 -0.208 0.000 1.028 249 V CA -2.119 59.922 62.300 -0.432 0.000 0.860 249 V CB 2.128 33.520 31.823 -0.717 0.000 0.991 249 V HN 0.711 nan 8.190 nan 0.000 0.427 250 P HA 0.149 nan 4.420 nan 0.000 0.269 250 P C -0.098 177.202 177.300 0.001 0.000 1.209 250 P CA 0.031 63.121 63.100 -0.015 0.000 0.776 250 P CB 0.375 32.095 31.700 0.032 0.000 0.876 251 S N 1.677 117.389 115.700 0.019 0.000 2.558 251 S HA 0.269 4.757 4.470 0.031 0.000 0.293 251 S C 1.636 176.275 174.600 0.065 0.000 1.292 251 S CA 1.157 59.381 58.200 0.039 0.000 1.063 251 S CB -0.683 62.536 63.200 0.032 0.000 0.831 251 S HN 0.932 nan 8.310 nan 0.000 0.499 252 G N 2.381 111.235 108.800 0.090 0.000 2.205 252 G HA2 -0.225 3.754 3.960 0.031 0.000 0.261 252 G HA3 -0.225 3.754 3.960 0.031 0.000 0.261 252 G C 0.409 175.382 174.900 0.123 0.000 0.980 252 G CA 0.169 45.331 45.100 0.103 0.000 0.632 252 G HN 0.660 nan 8.290 nan 0.000 0.533 253 E N 0.195 120.474 120.200 0.132 0.000 2.476 253 E HA 0.203 4.572 4.350 0.031 0.000 0.196 253 E C 1.721 178.488 176.600 0.278 0.000 1.029 253 E CA 0.364 56.875 56.400 0.186 0.000 0.896 253 E CB 0.232 30.055 29.700 0.205 0.000 1.012 253 E HN 0.631 nan 8.360 nan 0.000 0.475 254 E N 0.746 121.089 120.200 0.239 0.000 2.153 254 E HA -0.149 4.220 4.350 0.031 0.000 0.194 254 E C 1.627 178.454 176.600 0.378 0.000 0.988 254 E CA 0.835 57.409 56.400 0.291 0.000 0.811 254 E CB 0.077 30.011 29.700 0.391 0.000 0.746 254 E HN 0.032 nan 8.360 nan 0.000 0.466 255 Q N 0.063 120.037 119.800 0.289 0.000 2.488 255 Q HA 0.004 4.363 4.340 0.031 0.000 0.211 255 Q C 1.514 177.637 176.000 0.205 0.000 0.967 255 Q CA 0.631 56.572 55.803 0.230 0.000 0.926 255 Q CB 0.032 28.860 28.738 0.149 0.000 0.992 255 Q HN 0.293 nan 8.270 nan 0.000 0.506 256 R N -0.927 119.702 120.500 0.216 0.000 2.235 256 R HA -0.033 4.326 4.340 0.031 0.000 0.213 256 R C -0.042 176.264 176.300 0.010 0.000 1.059 256 R CA 0.451 56.590 56.100 0.066 0.000 0.997 256 R CB 0.204 30.464 30.300 -0.066 0.000 0.884 256 R HN 0.143 nan 8.270 nan 0.000 0.462 257 Y N 0.417 120.826 120.300 0.183 0.000 2.330 257 Y HA 0.198 4.759 4.550 0.018 0.000 0.336 257 Y C 0.408 176.570 175.900 0.436 0.000 1.036 257 Y CA -0.637 57.636 58.100 0.288 0.000 1.125 257 Y CB 1.809 40.350 38.460 0.136 0.000 1.194 257 Y HN -0.115 nan 8.280 nan 0.000 0.469 258 T N -0.452 114.439 114.554 0.562 0.000 2.876 258 T HA 0.487 4.856 4.350 0.031 0.000 0.289 258 T C -0.936 173.744 174.700 -0.034 0.000 1.014 258 T CA -0.866 61.375 62.100 0.235 0.000 0.986 258 T CB 1.186 70.083 68.868 0.048 0.000 1.021 258 T HN 0.749 nan 8.240 nan 0.000 0.458 259 c N 4.009 122.258 118.600 -0.585 0.000 2.355 259 c HA 0.646 5.235 4.570 0.031 0.000 0.332 259 c C -0.511 173.147 174.090 -0.720 0.000 1.255 259 c CA -0.349 55.431 56.329 -0.915 0.000 1.792 259 c CB -0.546 41.200 42.510 -1.274 0.000 2.300 259 c HN 1.006 nan 8.230 nan 0.000 0.515 260 H N 4.108 123.017 119.070 -0.268 0.000 2.529 260 H HA 0.557 5.130 4.556 0.028 0.000 0.348 260 H C -0.922 174.321 175.328 -0.141 0.000 1.079 260 H CA -0.320 55.642 56.048 -0.143 0.000 1.198 260 H CB 1.869 31.580 29.762 -0.084 0.000 1.521 260 H HN 0.524 nan 8.280 nan 0.000 0.514 261 V N 3.813 123.714 119.914 -0.022 0.000 2.487 261 V HA 0.231 4.370 4.120 0.031 0.000 0.298 261 V C -0.219 175.865 176.094 -0.016 0.000 1.028 261 V CA -0.798 61.472 62.300 -0.051 0.000 0.860 261 V CB 2.078 33.855 31.823 -0.077 0.000 0.991 261 V HN 0.702 nan 8.190 nan 0.000 0.427 262 Q N 3.182 122.966 119.800 -0.026 0.000 2.331 262 Q HA 0.661 5.020 4.340 0.031 0.000 0.267 262 Q C -1.279 174.724 176.000 0.004 0.000 1.006 262 Q CA -0.599 55.197 55.803 -0.011 0.000 0.818 262 Q CB 2.860 31.583 28.738 -0.025 0.000 1.276 262 Q HN 0.905 nan 8.270 nan 0.000 0.450 263 H N -0.198 118.819 119.070 -0.087 0.000 3.014 263 H HA 0.074 4.648 4.556 0.029 0.000 0.337 263 H C 0.020 175.327 175.328 -0.036 0.000 1.320 263 H CA -0.370 55.623 56.048 -0.093 0.000 1.128 263 H CB 1.721 31.400 29.762 -0.138 0.000 1.862 263 H HN 0.679 nan 8.280 nan 0.000 0.536 264 E N 1.511 121.382 120.200 -0.549 0.000 2.204 264 E HA -0.061 4.308 4.350 0.031 0.000 0.194 264 E C 1.333 177.977 176.600 0.072 0.000 0.989 264 E CA 1.223 57.505 56.400 -0.198 0.000 0.824 264 E CB -0.283 29.255 29.700 -0.271 0.000 0.756 264 E HN 0.758 nan 8.360 nan 0.000 0.477 265 G N 0.488 109.504 108.800 0.359 0.000 2.880 265 G HA2 0.081 4.060 3.960 0.031 0.000 0.209 265 G HA3 0.081 4.060 3.960 0.031 0.000 0.209 265 G C 0.506 175.519 174.900 0.188 0.000 1.157 265 G CA -0.297 44.976 45.100 0.289 0.000 0.779 265 G HN 0.051 nan 8.290 nan 0.000 0.539 266 L N 0.624 121.950 121.223 0.171 0.000 2.349 266 L HA 0.251 4.610 4.340 0.031 0.000 0.275 266 L C -1.175 175.737 176.870 0.070 0.000 1.115 266 L CA -1.868 53.032 54.840 0.101 0.000 0.820 266 L CB 1.890 43.999 42.059 0.083 0.000 1.135 266 L HN -0.094 nan 8.230 nan 0.000 0.445 267 P HA -0.110 nan 4.420 nan 0.000 0.215 267 P C -0.463 176.857 177.300 0.034 0.000 1.153 267 P CA 1.487 64.612 63.100 0.042 0.000 0.853 267 P CB 0.273 31.995 31.700 0.036 0.000 0.788 268 K N -2.438 117.982 120.400 0.034 0.000 2.532 268 K HA 0.393 4.732 4.320 0.031 0.000 0.265 268 K C -2.920 173.698 176.600 0.030 0.000 0.948 268 K CA -2.645 53.659 56.287 0.028 0.000 0.842 268 K CB 1.896 34.411 32.500 0.024 0.000 1.392 268 K HN -0.290 nan 8.250 nan 0.000 0.436 269 P HA -0.006 nan 4.420 nan 0.000 0.266 269 P C -0.784 176.532 177.300 0.026 0.000 1.193 269 P CA 0.237 63.354 63.100 0.029 0.000 0.770 269 P CB 0.422 32.142 31.700 0.033 0.000 0.836 270 L N 2.011 123.241 121.223 0.013 0.000 2.334 270 L HA 0.462 4.821 4.340 0.031 0.000 0.275 270 L C 0.570 177.412 176.870 -0.046 0.000 1.036 270 L CA -0.218 54.615 54.840 -0.011 0.000 0.807 270 L CB 1.274 43.319 42.059 -0.023 0.000 1.231 270 L HN 0.238 nan 8.230 nan 0.000 0.438 271 T N 3.611 118.119 114.554 -0.076 0.000 2.809 271 T HA 0.702 5.071 4.350 0.031 0.000 0.284 271 T C -0.548 174.055 174.700 -0.161 0.000 0.992 271 T CA -0.392 61.581 62.100 -0.212 0.000 0.957 271 T CB 1.184 69.987 68.868 -0.108 0.000 0.942 271 T HN 0.148 nan 8.240 nan 0.000 0.439 272 L N 2.219 123.311 121.223 -0.219 0.000 2.333 272 L HA 0.980 5.339 4.340 0.031 0.000 0.263 272 L C 0.359 177.213 176.870 -0.028 0.000 1.014 272 L CA -0.897 53.889 54.840 -0.090 0.000 0.820 272 L CB 1.417 43.434 42.059 -0.070 0.000 1.352 272 L HN 0.717 nan 8.230 nan 0.000 0.421 273 R N -0.124 120.432 120.500 0.094 0.000 2.836 273 R HA 0.576 4.935 4.340 0.031 0.000 0.269 273 R C -1.772 174.715 176.300 0.312 0.000 1.010 273 R CA -0.766 55.475 56.100 0.235 0.000 0.930 273 R CB 0.622 nan 30.300 nan 0.000 1.218 273 R HN 0.690 nan 8.270 nan 0.000 0.473 274 W N 2.058 123.481 121.300 0.204 0.000 2.308 274 W HA 0.387 5.068 4.660 0.034 0.000 0.324 274 W C -0.551 176.020 176.519 0.087 0.000 1.387 274 W CA 0.023 57.461 57.345 0.155 0.000 1.250 274 W CB 0.723 30.276 29.460 0.155 0.000 1.257 274 W HN 0.699 nan 8.180 nan 0.000 0.554 275 E N 7.446 127.403 120.200 -0.405 0.000 2.183 275 E HA 0.205 4.574 4.350 0.031 0.000 0.250 275 E C -1.742 174.368 176.600 -0.817 0.000 0.901 275 E CA -1.674 54.426 56.400 -0.500 0.000 0.741 275 E CB 0.615 30.200 29.700 -0.193 0.000 1.182 275 E HN 0.260 nan 8.360 nan 0.000 0.425 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.523 63.100 -0.962 0.000 0.800 276 P CB 0.000 31.153 31.700 -0.912 0.000 0.726