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 1mi5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFDT AMSRPGRGEP RFISVGYVDD TQFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTDRESLRN LRGYYNQSEA GSHTLQSMYG DATA SEQUENCE cDVGPDGRLL RGHNQYAYDG KDYIALNEDL RSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGTcVEWLRR YLENGKDTLE RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEPS 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.801 174.900 -0.165 0.000 0.946 1 G CA 0.000 45.147 45.100 0.078 0.000 0.502 2 S N 0.415 115.762 115.700 -0.588 0.000 2.505 2 S HA 0.730 5.200 4.470 -0.000 0.000 0.280 2 S C 0.270 174.429 174.600 -0.735 0.000 1.197 2 S CA -0.381 57.536 58.200 -0.471 0.000 1.138 2 S CB 0.033 63.072 63.200 -0.268 0.000 1.010 2 S HN 0.609 nan 8.310 nan 0.000 0.480 3 H N 1.187 120.275 119.070 0.030 0.000 4.163 3 H HA 0.818 5.374 4.556 -0.000 0.000 0.404 3 H C -0.622 174.752 175.328 0.078 0.000 1.538 3 H CA -0.545 55.534 56.048 0.051 0.000 1.059 3 H CB 0.930 30.726 29.762 0.056 0.000 1.175 3 H HN 0.523 nan 8.280 nan 0.000 0.763 4 S N 0.077 115.944 115.700 0.277 0.000 2.556 4 S HA 0.374 4.844 4.470 -0.000 0.000 0.280 4 S C -1.322 173.418 174.600 0.233 0.000 1.141 4 S CA -0.925 57.406 58.200 0.219 0.000 0.883 4 S CB 1.134 64.452 63.200 0.197 0.000 1.103 4 S HN 0.655 nan 8.310 nan 0.000 0.453 5 M N 2.577 122.312 119.600 0.224 0.000 2.227 5 M HA 0.745 5.225 4.480 -0.000 0.000 0.335 5 M C -0.929 175.477 176.300 0.176 0.000 1.053 5 M CA -0.346 55.097 55.300 0.238 0.000 0.973 5 M CB 1.268 34.037 32.600 0.282 0.000 1.623 5 M HN 0.867 nan 8.290 nan 0.000 0.434 6 R N 3.245 123.808 120.500 0.104 0.000 2.673 6 R HA 0.532 4.872 4.340 -0.000 0.000 0.281 6 R C -2.410 173.699 176.300 -0.319 0.000 0.991 6 R CA -0.325 55.720 56.100 -0.091 0.000 0.896 6 R CB 1.515 31.762 30.300 -0.089 0.000 1.201 6 R HN 0.700 nan 8.270 nan 0.000 0.457 7 Y N 3.001 123.007 120.300 -0.489 0.000 2.393 7 Y HA 0.493 5.043 4.550 0.000 0.000 0.341 7 Y C -0.752 174.815 175.900 -0.556 0.000 0.988 7 Y CA -0.504 57.321 58.100 -0.458 0.000 1.078 7 Y CB 1.605 39.579 38.460 -0.810 0.000 1.203 7 Y HN 0.437 nan 8.280 nan 0.000 0.453 8 F N 3.071 123.141 119.950 0.201 0.000 2.366 8 F HA 0.325 4.852 4.527 0.000 0.000 0.366 8 F C -0.481 175.454 175.800 0.225 0.000 1.096 8 F CA -1.061 57.042 58.000 0.173 0.000 1.060 8 F CB 0.761 39.837 39.000 0.126 0.000 1.282 8 F HN 0.403 nan 8.300 nan 0.000 0.450 9 D N 1.739 122.345 120.400 0.343 0.000 2.193 9 D HA 0.521 5.161 4.640 -0.000 0.000 0.249 9 D C -0.305 176.177 176.300 0.304 0.000 1.034 9 D CA -0.226 53.976 54.000 0.336 0.000 0.902 9 D CB 2.012 42.999 40.800 0.313 0.000 1.182 9 D HN 0.299 nan 8.370 nan 0.000 0.436 10 T N 0.216 114.956 114.554 0.309 0.000 2.971 10 T HA 0.669 5.019 4.350 -0.000 0.000 0.304 10 T C -1.021 173.856 174.700 0.296 0.000 1.038 10 T CA -0.735 61.521 62.100 0.260 0.000 1.007 10 T CB 1.712 70.702 68.868 0.203 0.000 1.055 10 T HN 0.398 nan 8.240 nan 0.000 0.451 11 A N 3.716 126.690 122.820 0.257 0.000 2.375 11 A HA 0.789 5.109 4.320 -0.000 0.000 0.291 11 A C -0.596 177.034 177.584 0.078 0.000 1.160 11 A CA -0.666 51.521 52.037 0.251 0.000 0.747 11 A CB 0.927 20.186 19.000 0.432 0.000 1.170 11 A HN 0.870 nan 8.150 nan 0.000 0.458 12 M N 4.013 123.563 119.600 -0.083 0.000 2.085 12 M HA 0.390 4.870 4.480 -0.000 0.000 0.309 12 M C 0.220 176.447 176.300 -0.121 0.000 0.947 12 M CA -0.371 54.890 55.300 -0.064 0.000 0.918 12 M CB 1.227 33.794 32.600 -0.056 0.000 1.504 12 M HN 0.821 nan 8.290 nan 0.000 0.420 13 S N 4.930 120.605 115.700 -0.042 0.000 2.560 13 S HA 0.283 4.753 4.470 -0.000 0.000 0.284 13 S C 0.071 174.638 174.600 -0.055 0.000 1.327 13 S CA -0.211 57.966 58.200 -0.038 0.000 1.055 13 S CB 0.709 63.941 63.200 0.054 0.000 0.868 13 S HN 0.911 nan 8.310 nan 0.000 0.506 14 R N 1.689 122.152 120.500 -0.061 0.000 2.903 14 R HA 0.284 4.624 4.340 -0.000 0.000 0.363 14 R C -2.780 173.500 176.300 -0.034 0.000 1.161 14 R CA -1.672 54.395 56.100 -0.055 0.000 1.109 14 R CB 0.368 30.629 30.300 -0.065 0.000 1.399 14 R HN 0.485 nan 8.270 nan 0.000 0.587 15 P HA -0.062 nan 4.420 nan 0.000 0.263 15 P C 0.783 178.074 177.300 -0.015 0.000 1.175 15 P CA 1.289 64.384 63.100 -0.008 0.000 0.761 15 P CB 0.693 32.398 31.700 0.009 0.000 0.794 16 G N 2.708 111.501 108.800 -0.011 0.000 2.162 16 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.260 16 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.260 16 G C 0.846 175.736 174.900 -0.015 0.000 0.976 16 G CA 0.351 45.443 45.100 -0.012 0.000 0.655 16 G HN 0.588 nan 8.290 nan 0.000 0.533 17 R N -1.352 119.138 120.500 -0.018 0.000 2.635 17 R HA 0.483 4.823 4.340 -0.000 0.000 0.241 17 R C 1.243 177.533 176.300 -0.018 0.000 0.941 17 R CA 0.715 56.803 56.100 -0.019 0.000 1.014 17 R CB 1.087 31.371 30.300 -0.026 0.000 1.517 17 R HN 1.127 nan 8.270 nan 0.000 0.594 18 G N 0.409 109.198 108.800 -0.018 0.000 2.491 18 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.183 18 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.183 18 G C -1.537 173.351 174.900 -0.019 0.000 1.221 18 G CA -0.762 44.329 45.100 -0.015 0.000 0.996 18 G HN -0.074 nan 8.290 nan 0.000 0.474 19 E N 0.819 121.006 120.200 -0.021 0.000 2.250 19 E HA 0.545 4.895 4.350 -0.000 0.000 0.265 19 E C -2.294 174.254 176.600 -0.087 0.000 1.033 19 E CA -1.419 54.965 56.400 -0.025 0.000 0.888 19 E CB 1.096 30.800 29.700 0.006 0.000 1.151 19 E HN 0.144 nan 8.360 nan 0.000 0.412 20 P HA 0.156 nan 4.420 nan 0.000 0.272 20 P C -0.417 176.535 177.300 -0.579 0.000 1.230 20 P CA -0.043 62.832 63.100 -0.376 0.000 0.788 20 P CB 0.614 32.040 31.700 -0.457 0.000 0.949 21 R N 1.605 121.730 120.500 -0.625 0.000 2.589 21 R HA 0.628 4.968 4.340 -0.000 0.000 0.293 21 R C -1.359 174.569 176.300 -0.620 0.000 0.963 21 R CA -0.489 55.346 56.100 -0.442 0.000 0.905 21 R CB 0.578 30.780 30.300 -0.164 0.000 1.144 21 R HN 0.330 nan 8.270 nan 0.000 0.459 22 F N 4.690 124.724 119.950 0.140 0.000 2.561 22 F HA 0.533 5.060 4.527 0.000 0.000 0.313 22 F C -0.396 175.594 175.800 0.316 0.000 1.126 22 F CA -1.052 57.069 58.000 0.201 0.000 0.918 22 F CB 1.867 40.953 39.000 0.144 0.000 1.199 22 F HN 0.119 nan 8.300 nan 0.000 0.444 23 I N 1.739 122.595 120.570 0.477 0.000 2.647 23 I HA 0.462 4.632 4.170 -0.000 0.000 0.295 23 I C -0.708 175.645 176.117 0.395 0.000 1.078 23 I CA -0.715 60.801 61.300 0.359 0.000 1.048 23 I CB 1.792 39.927 38.000 0.225 0.000 1.239 23 I HN 0.528 nan 8.210 nan 0.000 0.421 24 S N 4.322 120.204 115.700 0.304 0.000 2.737 24 S HA 0.531 5.001 4.470 -0.000 0.000 0.269 24 S C -1.452 173.301 174.600 0.255 0.000 1.150 24 S CA -0.406 58.000 58.200 0.344 0.000 1.077 24 S CB 1.143 64.590 63.200 0.413 0.000 1.075 24 S HN 0.479 nan 8.310 nan 0.000 0.476 25 V N 4.881 124.969 119.914 0.289 0.000 2.513 25 V HA 0.934 5.054 4.120 -0.000 0.000 0.299 25 V C 0.483 176.687 176.094 0.183 0.000 1.035 25 V CA 0.004 62.390 62.300 0.143 0.000 0.889 25 V CB 1.465 33.384 31.823 0.161 0.000 0.988 25 V HN 0.932 nan 8.190 nan 0.000 0.440 26 G N 4.768 113.395 108.800 -0.289 0.000 2.371 26 G HA2 0.630 4.590 3.960 -0.000 0.000 0.326 26 G HA3 0.630 4.590 3.960 -0.000 0.000 0.326 26 G C -1.807 172.743 174.900 -0.584 0.000 1.127 26 G CA -0.311 44.337 45.100 -0.753 0.000 0.885 26 G HN 0.656 nan 8.290 nan 0.000 0.477 27 Y N -0.013 120.265 120.300 -0.037 0.000 2.512 27 Y HA 0.497 5.047 4.550 -0.000 0.000 0.348 27 Y C -0.267 175.899 175.900 0.442 0.000 0.990 27 Y CA -0.756 57.534 58.100 0.318 0.000 1.033 27 Y CB 3.041 41.695 38.460 0.324 0.000 1.259 27 Y HN 0.350 nan 8.280 nan 0.000 0.461 28 V N 4.280 124.539 119.914 0.575 0.000 2.327 28 V HA 0.281 4.401 4.120 -0.000 0.000 0.272 28 V C -0.402 175.913 176.094 0.367 0.000 1.019 28 V CA -0.726 61.795 62.300 0.369 0.000 0.814 28 V CB 0.268 32.238 31.823 0.245 0.000 1.040 28 V HN 1.016 nan 8.190 nan 0.000 0.440 29 D N 2.661 123.267 120.400 0.344 0.000 4.230 29 D HA -0.215 4.425 4.640 -0.000 0.000 0.136 29 D C 0.440 176.964 176.300 0.373 0.000 0.802 29 D CA 1.596 55.773 54.000 0.295 0.000 1.112 29 D CB -0.341 40.611 40.800 0.253 0.000 0.557 29 D HN 0.572 nan 8.370 nan 0.000 0.557 30 D N 0.906 121.550 120.400 0.407 0.000 2.388 30 D HA 0.150 4.790 4.640 -0.000 0.000 0.221 30 D C -0.296 176.408 176.300 0.675 0.000 1.133 30 D CA 0.510 54.833 54.000 0.539 0.000 0.831 30 D CB 0.406 41.500 40.800 0.490 0.000 0.962 30 D HN 0.044 nan 8.370 nan 0.000 0.502 31 T N 0.947 115.844 114.554 0.572 0.000 2.786 31 T HA 0.182 4.532 4.350 -0.000 0.000 0.283 31 T C -0.097 174.749 174.700 0.244 0.000 0.992 31 T CA -0.596 61.737 62.100 0.388 0.000 0.954 31 T CB 2.380 71.462 68.868 0.356 0.000 0.934 31 T HN -0.033 nan 8.240 nan 0.000 0.440 32 Q N 3.422 123.157 119.800 -0.108 0.000 2.295 32 Q HA 0.281 4.621 4.340 -0.000 0.000 0.259 32 Q C -0.156 175.712 176.000 -0.219 0.000 0.976 32 Q CA -0.497 54.972 55.803 -0.557 0.000 0.923 32 Q CB 0.324 28.569 28.738 -0.822 0.000 1.185 32 Q HN 0.803 nan 8.270 nan 0.000 0.410 33 F N 2.704 122.422 119.950 -0.387 0.000 2.694 33 F HA 0.431 4.958 4.527 -0.000 0.000 0.292 33 F C -0.275 175.258 175.800 -0.445 0.000 1.121 33 F CA -0.434 57.253 58.000 -0.522 0.000 1.352 33 F CB 0.427 38.884 39.000 -0.906 0.000 1.107 33 F HN 0.274 nan 8.300 nan 0.000 0.597 34 V N 1.448 120.767 119.914 -0.992 0.000 3.049 34 V HA 0.667 4.787 4.120 -0.000 0.000 0.309 34 V C -1.425 174.290 176.094 -0.633 0.000 1.148 34 V CA -0.881 61.005 62.300 -0.689 0.000 0.990 34 V CB 2.519 33.987 31.823 -0.592 0.000 1.039 34 V HN 0.250 nan 8.190 nan 0.000 0.430 35 R N 4.412 124.524 120.500 -0.647 0.000 2.522 35 R HA 0.470 4.810 4.340 -0.000 0.000 0.283 35 R C -2.113 173.754 176.300 -0.722 0.000 1.074 35 R CA -0.302 55.484 56.100 -0.524 0.000 0.925 35 R CB 2.124 32.244 30.300 -0.300 0.000 1.205 35 R HN 0.627 nan 8.270 nan 0.000 0.436 36 F N 1.520 121.278 119.950 -0.320 0.000 2.445 36 F HA 0.287 4.814 4.527 0.000 0.000 0.348 36 F C 0.187 175.672 175.800 -0.524 0.000 1.125 36 F CA -0.702 56.887 58.000 -0.685 0.000 0.983 36 F CB 1.697 39.749 39.000 -1.581 0.000 1.198 36 F HN 0.238 nan 8.300 nan 0.000 0.436 37 D N 1.188 121.555 120.400 -0.056 0.000 2.505 37 D HA 0.147 4.787 4.640 -0.000 0.000 0.249 37 D C 0.768 177.240 176.300 0.287 0.000 1.082 37 D CA -0.238 53.850 54.000 0.146 0.000 0.839 37 D CB 2.163 43.016 40.800 0.089 0.000 1.317 37 D HN 0.483 nan 8.370 nan 0.000 0.497 38 S N 2.175 118.133 115.700 0.430 0.000 2.515 38 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 38 S C 0.758 175.497 174.600 0.232 0.000 0.987 38 S CA 0.574 59.019 58.200 0.408 0.000 0.936 38 S CB 0.144 63.640 63.200 0.495 0.000 0.766 38 S HN 0.420 nan 8.310 nan 0.000 0.528 39 D N 1.932 122.433 120.400 0.168 0.000 2.350 39 D HA 0.314 4.954 4.640 -0.000 0.000 0.213 39 D C 0.796 177.152 176.300 0.094 0.000 1.031 39 D CA 0.414 54.478 54.000 0.105 0.000 0.861 39 D CB 0.043 40.885 40.800 0.071 0.000 0.926 39 D HN 0.573 nan 8.370 nan 0.000 0.520 40 A N 0.857 123.744 122.820 0.112 0.000 2.546 40 A HA 0.308 4.628 4.320 -0.000 0.000 0.243 40 A C 1.454 179.092 177.584 0.090 0.000 1.063 40 A CA 0.457 52.550 52.037 0.093 0.000 0.757 40 A CB 0.463 19.528 19.000 0.109 0.000 0.991 40 A HN 0.161 nan 8.150 nan 0.000 0.503 41 A N 1.696 124.556 122.820 0.066 0.000 2.209 41 A HA 0.403 4.723 4.320 -0.000 0.000 0.212 41 A C 1.622 179.245 177.584 0.065 0.000 1.158 41 A CA 1.788 53.860 52.037 0.059 0.000 0.742 41 A CB -0.355 18.669 19.000 0.040 0.000 0.790 41 A HN 2.039 nan 8.150 nan 0.000 0.472 42 S N -2.708 113.041 115.700 0.081 0.000 2.857 42 S HA 0.488 4.958 4.470 -0.000 0.000 0.238 42 S C -0.271 174.410 174.600 0.134 0.000 0.875 42 S CA 1.144 59.398 58.200 0.090 0.000 1.368 42 S CB -1.022 nan 63.200 nan 0.000 1.238 42 S HN 1.647 nan 8.310 nan 0.000 0.635 43 P HA 0.343 nan 4.420 nan 0.000 0.014 43 P C 0.287 177.779 177.300 0.321 0.000 0.523 43 P CA 2.034 65.301 63.100 0.278 0.000 1.035 43 P CB -2.173 nan 31.700 nan 0.000 1.909 44 R N -0.438 120.164 120.500 0.171 0.000 2.509 44 R HA 0.704 5.044 4.340 -0.000 0.000 0.297 44 R C 1.119 177.345 176.300 -0.124 0.000 0.951 44 R CA 1.891 57.987 56.100 -0.007 0.000 1.103 44 R CB -0.740 nan 30.300 nan 0.000 1.283 44 R HN 2.441 nan 8.270 nan 0.000 0.534 45 E N -0.587 119.632 120.200 0.032 0.000 3.439 45 E HA 0.038 4.388 4.350 -0.000 0.000 0.149 45 E C -0.089 176.411 176.600 -0.166 0.000 1.846 45 E CA 0.958 57.303 56.400 -0.092 0.000 0.770 45 E CB -2.668 nan 29.700 nan 0.000 1.082 45 E HN 1.868 nan 8.360 nan 0.000 0.357 46 E N 0.227 120.354 120.200 -0.120 0.000 1.979 46 E HA 0.657 5.007 4.350 -0.000 0.000 0.285 46 E C -0.678 175.838 176.600 -0.140 0.000 1.188 46 E CA 0.121 56.454 56.400 -0.112 0.000 1.214 46 E CB 0.023 nan 29.700 nan 0.000 1.210 46 E HN 2.341 nan 8.360 nan 0.000 0.477 47 P HA 0.558 nan 4.420 nan 0.000 0.375 47 P C -0.005 177.139 177.300 -0.260 0.000 1.886 47 P CA 0.606 63.579 63.100 -0.211 0.000 1.405 47 P CB -0.596 nan 31.700 nan 0.000 2.308 48 R N 1.622 121.967 120.500 -0.259 0.000 2.064 48 R HA 0.927 5.267 4.340 -0.000 0.000 0.210 48 R C 1.513 177.612 176.300 -0.336 0.000 1.221 48 R CA 2.081 57.985 56.100 -0.326 0.000 1.055 48 R CB -0.749 nan 30.300 nan 0.000 0.946 48 R HN 2.484 nan 8.270 nan 0.000 0.459 49 A N -0.281 122.362 122.820 -0.295 0.000 2.432 49 A HA 0.069 4.388 4.320 -0.000 0.000 0.685 49 A C -1.649 175.718 177.584 -0.361 0.000 0.141 49 A CA -0.006 51.811 52.037 -0.366 0.000 0.039 49 A CB -1.655 16.976 19.000 -0.614 0.000 3.967 49 A HN 0.316 nan 8.150 nan 0.000 0.547 50 P HA -0.229 nan 4.420 nan 0.000 0.209 50 P C 1.722 179.028 177.300 0.010 0.000 1.167 50 P CA 2.403 65.504 63.100 0.001 0.000 0.941 50 P CB -0.318 31.499 31.700 0.194 0.000 0.787 51 W N -1.350 119.932 121.300 -0.030 0.000 2.504 51 W HA -0.070 4.590 4.660 -0.000 0.000 0.257 51 W C 1.142 177.666 176.519 0.008 0.000 1.225 51 W CA 0.397 57.735 57.345 -0.011 0.000 1.205 51 W CB -1.962 27.490 29.460 -0.014 0.000 1.137 51 W HN 0.010 nan 8.180 nan 0.000 0.612 52 I N 0.922 121.301 120.570 -0.318 0.000 2.810 52 I HA -0.064 4.106 4.170 -0.000 0.000 0.262 52 I C 2.304 178.340 176.117 -0.134 0.000 1.131 52 I CA 1.081 62.232 61.300 -0.249 0.000 1.453 52 I CB -0.767 37.035 38.000 -0.329 0.000 1.161 52 I HN -0.180 nan 8.210 nan 0.000 0.444 53 E N 0.672 120.778 120.200 -0.157 0.000 2.463 53 E HA -0.243 4.107 4.350 -0.000 0.000 0.201 53 E C 1.723 178.292 176.600 -0.051 0.000 1.045 53 E CA 0.571 56.895 56.400 -0.127 0.000 0.872 53 E CB -0.088 29.515 29.700 -0.162 0.000 0.797 53 E HN 0.622 nan 8.360 nan 0.000 0.538 54 Q N 0.510 120.299 119.800 -0.019 0.000 2.444 54 Q HA 0.039 4.379 4.340 -0.000 0.000 0.206 54 Q C 0.130 176.147 176.000 0.030 0.000 0.948 54 Q CA 0.382 56.197 55.803 0.019 0.000 0.946 54 Q CB 0.227 28.995 28.738 0.050 0.000 1.027 54 Q HN 0.063 nan 8.270 nan 0.000 0.513 55 E N 1.344 121.548 120.200 0.007 0.000 2.318 55 E HA 0.276 4.626 4.350 -0.000 0.000 0.265 55 E C 0.371 177.036 176.600 0.109 0.000 1.069 55 E CA 0.045 56.460 56.400 0.025 0.000 0.893 55 E CB 0.943 30.526 29.700 -0.194 0.000 1.076 55 E HN 0.325 nan 8.360 nan 0.000 0.414 56 G N 1.373 110.273 108.800 0.167 0.000 2.518 56 G HA2 0.017 3.977 3.960 -0.000 0.000 0.284 56 G HA3 0.017 3.977 3.960 -0.000 0.000 0.284 56 G C -1.714 173.331 174.900 0.242 0.000 1.362 56 G CA -0.487 44.720 45.100 0.178 0.000 1.065 56 G HN 0.342 nan 8.290 nan 0.000 0.561 57 P HA 0.146 nan 4.420 nan 0.000 0.245 57 P C 1.233 178.688 177.300 0.260 0.000 1.199 57 P CA 0.521 63.766 63.100 0.242 0.000 0.807 57 P CB 0.448 32.246 31.700 0.162 0.000 1.002 58 E N -0.996 119.339 120.200 0.225 0.000 2.051 58 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 58 E C 1.824 178.550 176.600 0.210 0.000 0.991 58 E CA 1.211 57.721 56.400 0.185 0.000 0.799 58 E CB -1.311 28.490 29.700 0.169 0.000 0.748 58 E HN 0.312 nan 8.360 nan 0.000 0.449 59 Y N 0.273 120.676 120.300 0.172 0.000 2.070 59 Y HA -0.262 4.288 4.550 -0.000 0.000 0.280 59 Y C 2.158 178.153 175.900 0.159 0.000 1.148 59 Y CA 1.902 60.101 58.100 0.165 0.000 1.125 59 Y CB -0.529 38.082 38.460 0.251 0.000 0.975 59 Y HN 0.229 nan 8.280 nan 0.000 0.492 60 W N 1.637 123.154 121.300 0.362 0.000 2.350 60 W HA -0.227 4.433 4.660 0.000 0.000 0.289 60 W C 1.219 177.783 176.519 0.075 0.000 1.215 60 W CA 2.160 59.641 57.345 0.227 0.000 1.236 60 W CB -0.200 29.412 29.460 0.254 0.000 1.130 60 W HN 0.302 nan 8.180 nan 0.000 0.541 61 D N -0.042 120.399 120.400 0.068 0.000 2.123 61 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 61 D C 2.040 178.239 176.300 -0.167 0.000 0.976 61 D CA 1.293 55.270 54.000 -0.037 0.000 0.831 61 D CB -0.406 40.430 40.800 0.060 0.000 0.974 61 D HN 0.063 nan 8.370 nan 0.000 0.469 62 R N 1.607 122.009 120.500 -0.163 0.000 2.083 62 R HA -0.069 4.271 4.340 -0.000 0.000 0.237 62 R C 1.700 177.785 176.300 -0.358 0.000 1.137 62 R CA 1.407 57.377 56.100 -0.216 0.000 0.951 62 R CB -0.775 29.418 30.300 -0.179 0.000 0.851 62 R HN 0.101 nan 8.270 nan 0.000 0.434 63 N N -0.678 117.703 118.700 -0.530 0.000 2.084 63 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 63 N C 1.469 176.526 175.510 -0.754 0.000 1.030 63 N CA 2.083 54.737 53.050 -0.660 0.000 0.849 63 N CB -0.257 37.797 38.487 -0.721 0.000 1.012 63 N HN 0.322 nan 8.380 nan 0.000 0.423 64 T N 1.525 115.647 114.554 -0.720 0.000 2.699 64 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 64 T C 1.874 176.386 174.700 -0.313 0.000 1.036 64 T CA 1.082 62.854 62.100 -0.547 0.000 1.147 64 T CB -0.100 68.544 68.868 -0.373 0.000 0.862 64 T HN 0.216 nan 8.240 nan 0.000 0.446 65 Q N 0.158 119.792 119.800 -0.276 0.000 2.123 65 Q HA 0.063 4.402 4.340 -0.000 0.000 0.199 65 Q C 2.393 178.249 176.000 -0.239 0.000 0.966 65 Q CA 0.975 56.656 55.803 -0.203 0.000 0.845 65 Q CB -0.287 28.356 28.738 -0.159 0.000 0.907 65 Q HN 0.562 nan 8.270 nan 0.000 0.439 66 I N -0.021 120.373 120.570 -0.293 0.000 2.252 66 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 66 I C 2.179 178.105 176.117 -0.320 0.000 1.102 66 I CA 0.829 61.953 61.300 -0.293 0.000 1.385 66 I CB -0.406 37.405 38.000 -0.315 0.000 1.064 66 I HN 0.103 nan 8.210 nan 0.000 0.414 67 F N 2.279 121.902 119.950 -0.545 0.000 2.120 67 F HA -0.257 4.270 4.527 -0.000 0.000 0.300 67 F C 2.348 177.923 175.800 -0.375 0.000 1.095 67 F CA 1.790 59.468 58.000 -0.537 0.000 1.249 67 F CB -0.331 38.179 39.000 -0.817 0.000 0.995 67 F HN -0.140 nan 8.300 nan 0.000 0.480 68 K N -0.648 119.454 120.400 -0.495 0.000 2.211 68 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 68 K C 1.931 178.258 176.600 -0.456 0.000 1.050 68 K CA 1.604 57.583 56.287 -0.513 0.000 0.945 68 K CB -0.360 31.998 32.500 -0.237 0.000 0.732 68 K HN 0.266 nan 8.250 nan 0.000 0.451 69 T N 1.372 115.708 114.554 -0.364 0.000 2.821 69 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 69 T C 1.433 175.923 174.700 -0.350 0.000 1.046 69 T CA 1.033 62.954 62.100 -0.298 0.000 1.139 69 T CB -0.137 68.589 68.868 -0.236 0.000 0.871 69 T HN 0.188 nan 8.240 nan 0.000 0.454 70 N N 1.252 119.695 118.700 -0.429 0.000 2.309 70 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 70 N C 2.223 177.397 175.510 -0.560 0.000 1.018 70 N CA 1.529 54.327 53.050 -0.420 0.000 0.876 70 N CB -0.632 37.630 38.487 -0.375 0.000 0.972 70 N HN 0.624 nan 8.380 nan 0.000 0.434 71 T N -1.677 112.374 114.554 -0.837 0.000 2.915 71 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 71 T C 1.798 176.019 174.700 -0.798 0.000 1.071 71 T CA 0.960 62.306 62.100 -1.256 0.000 1.132 71 T CB -0.064 67.933 68.868 -1.452 0.000 0.878 71 T HN 0.222 nan 8.240 nan 0.000 0.479 72 Q N 0.765 120.281 119.800 -0.473 0.000 2.096 72 Q HA -0.083 4.256 4.340 -0.000 0.000 0.197 72 Q C 2.299 178.177 176.000 -0.203 0.000 0.964 72 Q CA 1.562 57.204 55.803 -0.269 0.000 0.838 72 Q CB -0.341 28.273 28.738 -0.207 0.000 0.906 72 Q HN 0.570 nan 8.270 nan 0.000 0.444 73 T N 1.596 116.020 114.554 -0.216 0.000 2.684 73 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 73 T C 1.125 175.764 174.700 -0.100 0.000 1.036 73 T CA 1.548 63.562 62.100 -0.143 0.000 1.148 73 T CB -0.368 68.414 68.868 -0.144 0.000 0.863 73 T HN 0.372 nan 8.240 nan 0.000 0.436 74 D N 0.453 120.780 120.400 -0.121 0.000 2.264 74 D HA -0.045 4.594 4.640 -0.000 0.000 0.208 74 D C 2.197 178.530 176.300 0.054 0.000 0.966 74 D CA 0.654 54.651 54.000 -0.006 0.000 0.864 74 D CB -0.211 40.615 40.800 0.043 0.000 0.933 74 D HN 0.329 nan 8.370 nan 0.000 0.499 75 R N 1.055 121.563 120.500 0.014 0.000 2.115 75 R HA -0.081 4.259 4.340 -0.000 0.000 0.226 75 R C 2.018 178.321 176.300 0.007 0.000 1.100 75 R CA 0.980 57.132 56.100 0.087 0.000 0.980 75 R CB 0.111 30.460 30.300 0.082 0.000 0.875 75 R HN 0.115 nan 8.270 nan 0.000 0.445 76 E N -0.431 119.745 120.200 -0.040 0.000 2.107 76 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 76 E C 1.474 178.013 176.600 -0.101 0.000 0.982 76 E CA 1.287 57.646 56.400 -0.067 0.000 0.809 76 E CB 0.101 29.761 29.700 -0.068 0.000 0.756 76 E HN 0.271 nan 8.360 nan 0.000 0.459 77 S N 0.915 116.562 115.700 -0.089 0.000 2.368 77 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 77 S C 1.971 176.445 174.600 -0.211 0.000 1.030 77 S CA 0.897 59.008 58.200 -0.148 0.000 0.999 77 S CB -0.234 62.908 63.200 -0.096 0.000 0.844 77 S HN 0.261 nan 8.310 nan 0.000 0.459 78 L N 0.901 122.063 121.223 -0.103 0.000 2.012 78 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 78 L C 2.712 179.494 176.870 -0.146 0.000 1.073 78 L CA 1.288 56.081 54.840 -0.078 0.000 0.748 78 L CB -0.373 41.723 42.059 0.061 0.000 0.891 78 L HN 0.180 nan 8.230 nan 0.000 0.431 79 R N 0.484 120.909 120.500 -0.125 0.000 2.120 79 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 79 R C 1.948 178.094 176.300 -0.257 0.000 1.123 79 R CA 1.409 57.423 56.100 -0.143 0.000 0.975 79 R CB -0.422 29.820 30.300 -0.097 0.000 0.866 79 R HN 0.364 nan 8.270 nan 0.000 0.446 80 N N -0.178 118.301 118.700 -0.369 0.000 2.171 80 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 80 N C 1.410 176.310 175.510 -1.017 0.000 1.021 80 N CA 0.919 53.578 53.050 -0.651 0.000 0.854 80 N CB -0.231 37.865 38.487 -0.652 0.000 0.994 80 N HN 0.112 nan 8.380 nan 0.000 0.426 81 L N 1.593 122.348 121.223 -0.780 0.000 2.046 81 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 81 L C 2.371 179.040 176.870 -0.335 0.000 1.077 81 L CA 1.281 55.724 54.840 -0.661 0.000 0.747 81 L CB -0.694 40.773 42.059 -0.986 0.000 0.896 81 L HN 0.116 nan 8.230 nan 0.000 0.432 82 R N -0.878 119.443 120.500 -0.299 0.000 2.105 82 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 82 R C 2.104 178.345 176.300 -0.099 0.000 1.135 82 R CA 1.358 57.357 56.100 -0.168 0.000 0.967 82 R CB -0.481 29.735 30.300 -0.140 0.000 0.861 82 R HN 0.510 nan 8.270 nan 0.000 0.442 83 G N -0.947 107.737 108.800 -0.194 0.000 2.396 83 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.214 83 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.214 83 G C 0.836 175.721 174.900 -0.024 0.000 1.166 83 G CA 0.152 45.176 45.100 -0.125 0.000 0.793 83 G HN 0.259 nan 8.290 nan 0.000 0.533 84 Y N -0.177 120.050 120.300 -0.122 0.000 2.333 84 Y HA 0.000 4.550 4.550 -0.000 0.000 0.290 84 Y C 1.828 177.551 175.900 -0.296 0.000 1.144 84 Y CA 0.009 57.962 58.100 -0.244 0.000 1.228 84 Y CB -0.623 37.612 38.460 -0.375 0.000 0.985 84 Y HN 0.341 nan 8.280 nan 0.000 0.542 85 Y N -0.648 119.714 120.300 0.103 0.000 2.467 85 Y HA 0.173 4.723 4.550 -0.000 0.000 0.250 85 Y C 0.121 176.052 175.900 0.051 0.000 1.155 85 Y CA -0.703 57.450 58.100 0.088 0.000 1.249 85 Y CB -0.472 38.062 38.460 0.123 0.000 1.146 85 Y HN 0.002 nan 8.280 nan 0.000 0.524 86 N N 1.775 120.559 118.700 0.139 0.000 2.641 86 N HA -0.216 4.524 4.740 -0.000 0.000 0.267 86 N C -1.069 174.498 175.510 0.093 0.000 1.087 86 N CA 0.581 53.682 53.050 0.086 0.000 0.731 86 N CB -0.908 37.622 38.487 0.071 0.000 0.886 86 N HN 0.494 nan 8.380 nan 0.000 0.547 87 Q N -0.300 119.546 119.800 0.076 0.000 2.248 87 Q HA 0.627 4.967 4.340 -0.000 0.000 0.263 87 Q C 0.370 176.413 176.000 0.073 0.000 1.007 87 Q CA -0.909 54.945 55.803 0.084 0.000 0.877 87 Q CB 1.395 30.156 28.738 0.038 0.000 1.315 87 Q HN 0.464 nan 8.270 nan 0.000 0.454 88 S N -0.362 115.396 115.700 0.096 0.000 2.640 88 S HA 0.000 4.470 4.470 -0.000 0.000 0.262 88 S C 0.856 175.506 174.600 0.084 0.000 1.232 88 S CA -0.098 58.145 58.200 0.072 0.000 0.988 88 S CB 0.489 63.725 63.200 0.061 0.000 1.034 88 S HN 0.840 nan 8.310 nan 0.000 0.569 89 E N -0.114 120.120 120.200 0.057 0.000 2.250 89 E HA 0.097 4.447 4.350 -0.000 0.000 0.192 89 E C 1.863 178.499 176.600 0.059 0.000 0.986 89 E CA 0.612 57.045 56.400 0.055 0.000 0.849 89 E CB -0.431 29.286 29.700 0.029 0.000 0.797 89 E HN 0.666 nan 8.360 nan 0.000 0.482 90 A N 2.300 125.148 122.820 0.045 0.000 1.897 90 A HA 0.099 4.419 4.320 -0.000 0.000 0.215 90 A C 1.756 179.344 177.584 0.007 0.000 1.181 90 A CA 0.899 52.949 52.037 0.022 0.000 0.620 90 A CB -1.123 17.883 19.000 0.010 0.000 0.821 90 A HN 0.316 nan 8.150 nan 0.000 0.443 91 G N 0.194 109.007 108.800 0.021 0.000 2.321 91 G HA2 0.329 4.289 3.960 -0.000 0.000 0.237 91 G HA3 0.329 4.289 3.960 -0.000 0.000 0.237 91 G C 0.169 174.935 174.900 -0.224 0.000 1.282 91 G CA 0.623 45.665 45.100 -0.096 0.000 0.886 91 G HN 0.388 nan 8.290 nan 0.000 0.528 92 S N 1.836 117.340 115.700 -0.327 0.000 2.537 92 S HA 0.422 4.892 4.470 -0.000 0.000 0.275 92 S C -0.144 174.127 174.600 -0.547 0.000 1.272 92 S CA -0.719 57.314 58.200 -0.278 0.000 1.050 92 S CB 0.186 63.282 63.200 -0.173 0.000 0.961 92 S HN 0.619 nan 8.310 nan 0.000 0.496 93 H N 1.885 120.921 119.070 -0.057 0.000 2.894 93 H HA 0.487 5.043 4.556 -0.000 0.000 0.368 93 H C -0.637 174.647 175.328 -0.074 0.000 1.181 93 H CA -0.620 55.359 56.048 -0.114 0.000 1.146 93 H CB 1.937 31.672 29.762 -0.046 0.000 1.839 93 H HN 0.520 nan 8.280 nan 0.000 0.557 94 T N 2.103 116.645 114.554 -0.019 0.000 2.876 94 T HA 0.376 4.726 4.350 -0.000 0.000 0.289 94 T C -0.744 174.039 174.700 0.139 0.000 1.014 94 T CA -0.681 61.443 62.100 0.040 0.000 0.986 94 T CB 1.712 70.577 68.868 -0.006 0.000 1.021 94 T HN 0.238 nan 8.240 nan 0.000 0.458 95 L N 3.034 124.385 121.223 0.213 0.000 2.381 95 L HA 0.590 4.930 4.340 -0.000 0.000 0.274 95 L C -1.007 176.013 176.870 0.249 0.000 0.988 95 L CA -0.157 54.849 54.840 0.277 0.000 0.824 95 L CB 1.680 43.897 42.059 0.263 0.000 1.263 95 L HN 0.650 nan 8.230 nan 0.000 0.410 96 Q N 2.706 122.661 119.800 0.257 0.000 2.394 96 Q HA 0.748 5.088 4.340 -0.000 0.000 0.273 96 Q C -1.363 174.780 176.000 0.238 0.000 1.089 96 Q CA -0.851 55.097 55.803 0.242 0.000 0.812 96 Q CB 2.484 31.348 28.738 0.210 0.000 1.353 96 Q HN 0.672 nan 8.270 nan 0.000 0.438 97 S N 1.574 117.384 115.700 0.184 0.000 2.549 97 S HA 0.728 5.198 4.470 -0.000 0.000 0.280 97 S C -1.489 173.155 174.600 0.074 0.000 1.109 97 S CA -0.624 57.591 58.200 0.024 0.000 0.905 97 S CB 1.211 64.347 63.200 -0.105 0.000 1.081 97 S HN 0.643 nan 8.310 nan 0.000 0.477 98 M N 4.856 124.463 119.600 0.010 0.000 2.165 98 M HA 0.497 4.976 4.480 -0.000 0.000 0.283 98 M C -2.046 174.295 176.300 0.069 0.000 0.978 98 M CA -0.591 54.662 55.300 -0.078 0.000 0.948 98 M CB 1.326 33.869 32.600 -0.095 0.000 1.599 98 M HN 0.865 nan 8.290 nan 0.000 0.450 99 Y N 2.200 122.464 120.300 -0.059 0.000 2.571 99 Y HA 0.983 5.533 4.550 0.000 0.000 0.341 99 Y C -0.499 175.525 175.900 0.207 0.000 1.076 99 Y CA -0.442 57.713 58.100 0.093 0.000 1.029 99 Y CB 1.512 40.016 38.460 0.073 0.000 1.308 99 Y HN 0.759 nan 8.280 nan 0.000 0.461 100 G N -0.287 108.728 108.800 0.358 0.000 2.335 100 G HA2 0.472 4.432 3.960 -0.000 0.000 0.291 100 G HA3 0.472 4.432 3.960 -0.000 0.000 0.291 100 G C -1.645 173.403 174.900 0.247 0.000 1.261 100 G CA -0.384 44.901 45.100 0.309 0.000 0.871 100 G HN 1.670 nan 8.290 nan 0.000 0.491 101 c N -0.920 117.793 118.600 0.188 0.000 3.170 101 c HA 0.857 5.427 4.570 -0.000 0.000 0.319 101 c C -1.535 172.620 174.090 0.108 0.000 1.260 101 c CA -1.219 55.148 56.329 0.063 0.000 1.374 101 c CB 1.645 44.183 42.510 0.046 0.000 1.739 101 c HN 0.782 nan 8.230 nan 0.000 0.479 102 D N 1.188 121.625 120.400 0.062 0.000 2.252 102 D HA 0.681 5.321 4.640 -0.000 0.000 0.245 102 D C -0.198 176.137 176.300 0.058 0.000 1.009 102 D CA -0.026 54.035 54.000 0.101 0.000 0.870 102 D CB 2.282 43.159 40.800 0.129 0.000 1.251 102 D HN 0.959 nan 8.370 nan 0.000 0.460 103 V N -1.948 118.004 119.914 0.063 0.000 3.001 103 V HA 0.936 5.056 4.120 -0.000 0.000 0.314 103 V C 0.319 176.415 176.094 0.003 0.000 1.099 103 V CA -0.874 61.447 62.300 0.036 0.000 0.989 103 V CB 1.636 33.493 31.823 0.056 0.000 1.040 103 V HN 0.543 nan 8.190 nan 0.000 0.434 104 G N 0.328 109.122 108.800 -0.010 0.000 2.511 104 G HA2 0.633 4.593 3.960 -0.000 0.000 0.316 104 G HA3 0.633 4.593 3.960 -0.000 0.000 0.316 104 G C -2.003 172.872 174.900 -0.042 0.000 1.210 104 G CA -1.534 43.547 45.100 -0.033 0.000 0.969 104 G HN 0.616 nan 8.290 nan 0.000 0.492 105 P HA -0.103 nan 4.420 nan 0.000 0.219 105 P C 1.277 178.562 177.300 -0.025 0.000 1.146 105 P CA 0.918 63.986 63.100 -0.055 0.000 0.808 105 P CB 0.306 31.974 31.700 -0.053 0.000 0.779 106 D N -0.911 119.476 120.400 -0.022 0.000 2.106 106 D HA -0.164 4.476 4.640 -0.000 0.000 0.191 106 D C 1.790 178.086 176.300 -0.008 0.000 0.997 106 D CA 2.326 56.318 54.000 -0.014 0.000 0.834 106 D CB -0.430 40.361 40.800 -0.014 0.000 0.956 106 D HN 0.230 nan 8.370 nan 0.000 0.448 107 G N -0.196 108.602 108.800 -0.002 0.000 2.316 107 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.203 107 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.203 107 G C 0.511 175.415 174.900 0.006 0.000 0.999 107 G CA 0.196 45.302 45.100 0.010 0.000 0.649 107 G HN 0.407 nan 8.290 nan 0.000 0.489 108 R N -0.150 120.348 120.500 -0.003 0.000 2.822 108 R HA 0.550 4.890 4.340 -0.000 0.000 0.277 108 R C 0.343 176.642 176.300 -0.001 0.000 1.102 108 R CA -0.382 55.715 56.100 -0.006 0.000 1.207 108 R CB 0.498 30.792 30.300 -0.010 0.000 1.139 108 R HN 0.316 nan 8.270 nan 0.000 0.557 109 L N 1.474 122.693 121.223 -0.006 0.000 2.360 109 L HA 0.065 4.405 4.340 -0.000 0.000 0.276 109 L C 0.375 177.238 176.870 -0.012 0.000 1.121 109 L CA 0.635 55.470 54.840 -0.008 0.000 0.845 109 L CB 0.549 42.597 42.059 -0.018 0.000 1.143 109 L HN 0.598 nan 8.230 nan 0.000 0.452 110 L N 4.112 125.330 121.223 -0.008 0.000 2.286 110 L HA 0.357 4.697 4.340 -0.000 0.000 0.203 110 L C 0.787 177.646 176.870 -0.019 0.000 1.068 110 L CA 0.110 54.947 54.840 -0.006 0.000 0.811 110 L CB 0.149 42.213 42.059 0.009 0.000 0.989 110 L HN 0.753 nan 8.230 nan 0.000 0.467 111 R N -1.435 119.034 120.500 -0.052 0.000 2.687 111 R HA 0.437 4.777 4.340 -0.000 0.000 0.265 111 R C -1.427 174.686 176.300 -0.311 0.000 1.048 111 R CA -0.314 55.710 56.100 -0.127 0.000 0.884 111 R CB 1.387 31.650 30.300 -0.060 0.000 1.258 111 R HN -0.002 nan 8.270 nan 0.000 0.469 112 G N 1.947 110.530 108.800 -0.361 0.000 2.453 112 G HA2 0.636 4.595 3.960 -0.000 0.000 0.323 112 G HA3 0.636 4.595 3.960 -0.000 0.000 0.323 112 G C -1.402 173.202 174.900 -0.492 0.000 1.198 112 G CA -0.318 44.552 45.100 -0.383 0.000 0.959 112 G HN 0.545 nan 8.290 nan 0.000 0.482 113 H N 0.065 119.216 119.070 0.134 0.000 2.821 113 H HA 0.547 5.103 4.556 -0.000 0.000 0.373 113 H C -1.172 174.270 175.328 0.191 0.000 1.165 113 H CA -0.919 55.209 56.048 0.133 0.000 1.154 113 H CB 2.660 32.485 29.762 0.105 0.000 1.765 113 H HN 0.525 nan 8.280 nan 0.000 0.549 114 N N 1.466 120.352 118.700 0.310 0.000 2.812 114 N HA 0.087 4.827 4.740 -0.000 0.000 0.262 114 N C -1.713 173.974 175.510 0.296 0.000 1.241 114 N CA -0.214 53.001 53.050 0.275 0.000 0.854 114 N CB 1.240 39.901 38.487 0.289 0.000 1.506 114 N HN 0.564 nan 8.380 nan 0.000 0.576 115 Q N 1.790 121.686 119.800 0.161 0.000 2.394 115 Q HA 0.510 4.850 4.340 -0.000 0.000 0.273 115 Q C -1.253 174.797 176.000 0.084 0.000 1.089 115 Q CA -0.768 55.175 55.803 0.233 0.000 0.812 115 Q CB 2.436 31.295 28.738 0.202 0.000 1.353 115 Q HN 0.446 nan 8.270 nan 0.000 0.438 116 Y N -0.152 120.345 120.300 0.328 0.000 2.562 116 Y HA 0.813 5.363 4.550 -0.000 0.000 0.343 116 Y C -0.391 175.689 175.900 0.301 0.000 1.025 116 Y CA -0.953 57.330 58.100 0.306 0.000 1.082 116 Y CB 2.333 40.987 38.460 0.323 0.000 1.264 116 Y HN 0.716 nan 8.280 nan 0.000 0.478 117 A N 1.389 124.462 122.820 0.422 0.000 2.520 117 A HA 0.664 4.984 4.320 -0.000 0.000 0.298 117 A C -2.528 175.253 177.584 0.327 0.000 1.051 117 A CA -0.650 51.596 52.037 0.348 0.000 0.690 117 A CB 1.213 20.362 19.000 0.248 0.000 1.281 117 A HN 0.607 nan 8.150 nan 0.000 0.402 118 Y N 1.401 121.774 120.300 0.122 0.000 2.364 118 Y HA 0.427 4.977 4.550 0.000 0.000 0.340 118 Y C 0.093 176.002 175.900 0.016 0.000 0.975 118 Y CA -0.939 57.169 58.100 0.013 0.000 1.089 118 Y CB 1.196 39.595 38.460 -0.101 0.000 1.192 118 Y HN 0.897 nan 8.280 nan 0.000 0.454 119 D N 4.290 124.438 120.400 -0.421 0.000 2.792 119 D HA -0.213 4.427 4.640 -0.000 0.000 0.231 119 D C 1.174 177.395 176.300 -0.131 0.000 1.160 119 D CA 1.896 55.684 54.000 -0.352 0.000 0.697 119 D CB -1.077 39.411 40.800 -0.520 0.000 1.070 119 D HN 1.222 nan 8.370 nan 0.000 0.426 120 G N -0.249 108.534 108.800 -0.028 0.000 2.176 120 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.253 120 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.253 120 G C 0.267 175.200 174.900 0.055 0.000 0.979 120 G CA 0.701 45.813 45.100 0.020 0.000 0.641 120 G HN 0.604 nan 8.290 nan 0.000 0.530 121 K N 0.993 121.440 120.400 0.079 0.000 2.270 121 K HA 0.423 4.743 4.320 -0.000 0.000 0.255 121 K C -0.417 176.300 176.600 0.196 0.000 0.936 121 K CA -0.891 55.466 56.287 0.117 0.000 0.809 121 K CB 0.887 33.446 32.500 0.098 0.000 1.131 121 K HN 0.047 nan 8.250 nan 0.000 0.427 122 D N 2.559 123.069 120.400 0.185 0.000 2.515 122 D HA -0.123 4.517 4.640 -0.000 0.000 0.232 122 D C -0.101 176.382 176.300 0.305 0.000 1.157 122 D CA 0.967 55.104 54.000 0.228 0.000 0.871 122 D CB 0.594 41.496 40.800 0.170 0.000 1.200 122 D HN 0.560 nan 8.370 nan 0.000 0.466 123 Y N 1.703 122.122 120.300 0.199 0.000 3.011 123 Y HA 0.361 4.911 4.550 -0.000 0.000 0.231 123 Y C -0.039 175.938 175.900 0.128 0.000 0.983 123 Y CA -0.060 58.144 58.100 0.174 0.000 1.429 123 Y CB 0.778 39.353 38.460 0.192 0.000 1.491 123 Y HN 0.402 nan 8.280 nan 0.000 0.444 124 I N 0.901 121.646 120.570 0.292 0.000 2.722 124 I HA 0.667 4.837 4.170 -0.000 0.000 0.292 124 I C -1.762 174.653 176.117 0.497 0.000 1.267 124 I CA -0.809 60.623 61.300 0.218 0.000 1.036 124 I CB 1.915 39.906 38.000 -0.016 0.000 1.281 124 I HN 0.192 nan 8.210 nan 0.000 0.423 125 A N 6.083 129.199 122.820 0.493 0.000 2.469 125 A HA 0.771 5.091 4.320 -0.000 0.000 0.299 125 A C -1.857 176.053 177.584 0.542 0.000 1.098 125 A CA -0.582 51.764 52.037 0.514 0.000 0.737 125 A CB 1.748 20.936 19.000 0.313 0.000 1.312 125 A HN 0.669 nan 8.150 nan 0.000 0.414 126 L N 1.399 122.843 121.223 0.368 0.000 2.305 126 L HA 0.350 4.690 4.340 -0.000 0.000 0.281 126 L C 0.219 177.071 176.870 -0.031 0.000 1.085 126 L CA 0.006 54.804 54.840 -0.069 0.000 0.813 126 L CB 0.323 42.264 42.059 -0.195 0.000 1.157 126 L HN 0.794 nan 8.230 nan 0.000 0.436 127 N N 2.684 121.310 118.700 -0.123 0.000 2.371 127 N HA -0.047 4.693 4.740 -0.000 0.000 0.243 127 N C 0.647 176.133 175.510 -0.040 0.000 1.287 127 N CA 0.087 53.108 53.050 -0.048 0.000 0.911 127 N CB 0.553 39.001 38.487 -0.064 0.000 1.142 127 N HN 0.767 nan 8.380 nan 0.000 0.451 128 E N 1.217 121.416 120.200 -0.001 0.000 2.114 128 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 128 E C 0.638 177.222 176.600 -0.027 0.000 1.008 128 E CA 2.187 58.589 56.400 0.004 0.000 0.810 128 E CB -0.116 29.593 29.700 0.015 0.000 0.739 128 E HN 0.719 nan 8.360 nan 0.000 0.456 129 D N -0.242 120.133 120.400 -0.042 0.000 2.363 129 D HA -0.095 4.545 4.640 -0.000 0.000 0.226 129 D C 0.816 177.069 176.300 -0.079 0.000 1.020 129 D CA 0.530 54.500 54.000 -0.051 0.000 0.892 129 D CB -0.249 40.524 40.800 -0.045 0.000 0.900 129 D HN 0.406 nan 8.370 nan 0.000 0.531 130 L N -1.669 119.488 121.223 -0.110 0.000 4.367 130 L HA -0.323 4.017 4.340 -0.000 0.000 0.424 130 L C 1.037 177.789 176.870 -0.197 0.000 1.152 130 L CA 0.713 55.462 54.840 -0.151 0.000 0.974 130 L CB -1.490 40.516 42.059 -0.089 0.000 2.012 130 L HN 0.285 nan 8.230 nan 0.000 0.922 131 R N -1.593 118.785 120.500 -0.203 0.000 2.487 131 R HA 0.306 4.646 4.340 -0.000 0.000 0.272 131 R C 0.282 176.440 176.300 -0.236 0.000 0.928 131 R CA 0.285 56.277 56.100 -0.180 0.000 1.077 131 R CB 1.127 31.375 30.300 -0.087 0.000 1.265 131 R HN 0.231 nan 8.270 nan 0.000 0.537 132 S N -0.764 114.734 115.700 -0.337 0.000 2.661 132 S HA 0.519 4.989 4.470 -0.000 0.000 0.285 132 S C -1.448 172.876 174.600 -0.460 0.000 1.138 132 S CA -0.774 57.254 58.200 -0.287 0.000 0.855 132 S CB 1.522 64.675 63.200 -0.079 0.000 1.136 132 S HN 0.121 nan 8.310 nan 0.000 0.484 133 W N 0.328 121.687 121.300 0.097 0.000 2.736 133 W HA 0.640 5.299 4.660 -0.000 0.000 0.355 133 W C -0.421 176.134 176.519 0.061 0.000 1.102 133 W CA -0.578 56.833 57.345 0.111 0.000 1.164 133 W CB 1.303 30.846 29.460 0.138 0.000 1.422 133 W HN 0.367 nan 8.180 nan 0.000 0.572 134 T N 2.011 116.765 114.554 0.333 0.000 2.963 134 T HA 0.560 4.910 4.350 -0.000 0.000 0.328 134 T C -0.595 174.175 174.700 0.116 0.000 1.048 134 T CA -0.504 61.699 62.100 0.171 0.000 1.033 134 T CB 0.504 69.454 68.868 0.137 0.000 1.010 134 T HN 0.507 nan 8.240 nan 0.000 0.469 135 A N 2.275 125.105 122.820 0.016 0.000 2.289 135 A HA 0.795 5.115 4.320 -0.000 0.000 0.298 135 A C 1.371 178.891 177.584 -0.108 0.000 1.208 135 A CA -0.290 51.669 52.037 -0.130 0.000 0.845 135 A CB 0.358 19.224 19.000 -0.224 0.000 1.125 135 A HN 0.938 nan 8.150 nan 0.000 0.517 136 A N 3.005 125.753 122.820 -0.120 0.000 1.829 136 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 136 A C 0.950 178.501 177.584 -0.055 0.000 1.207 136 A CA 2.034 54.045 52.037 -0.044 0.000 0.622 136 A CB -0.761 18.246 19.000 0.012 0.000 0.846 136 A HN 0.930 nan 8.150 nan 0.000 0.447 137 D N -3.536 116.813 120.400 -0.085 0.000 2.595 137 D HA 0.379 5.019 4.640 -0.000 0.000 0.268 137 D C 0.950 177.161 176.300 -0.149 0.000 1.181 137 D CA 0.220 54.183 54.000 -0.062 0.000 1.085 137 D CB 0.108 40.931 40.800 0.037 0.000 1.186 137 D HN 0.171 nan 8.370 nan 0.000 0.621 138 T N -3.957 110.515 114.554 -0.136 0.000 3.072 138 T HA 0.092 4.442 4.350 -0.000 0.000 0.266 138 T C 1.717 176.238 174.700 -0.299 0.000 1.127 138 T CA 0.583 62.570 62.100 -0.189 0.000 1.107 138 T CB -0.516 68.268 68.868 -0.141 0.000 0.910 138 T HN 0.457 nan 8.240 nan 0.000 0.513 139 A N 1.455 124.063 122.820 -0.353 0.000 1.935 139 A HA 0.599 4.919 4.320 -0.000 0.000 0.214 139 A C 2.720 179.987 177.584 -0.529 0.000 1.178 139 A CA 1.057 52.789 52.037 -0.509 0.000 0.640 139 A CB -1.150 17.429 19.000 -0.701 0.000 0.825 139 A HN 0.675 nan 8.150 nan 0.000 0.447 140 A N -0.487 121.967 122.820 -0.610 0.000 2.067 140 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 140 A C 2.017 179.238 177.584 -0.605 0.000 1.158 140 A CA 1.405 52.847 52.037 -0.991 0.000 0.661 140 A CB -0.464 17.807 19.000 -1.214 0.000 0.801 140 A HN 0.653 nan 8.150 nan 0.000 0.452 141 Q N -0.551 118.982 119.800 -0.444 0.000 2.167 141 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 141 Q C 1.858 177.640 176.000 -0.363 0.000 0.970 141 Q CA 1.221 56.828 55.803 -0.328 0.000 0.855 141 Q CB -0.280 28.315 28.738 -0.238 0.000 0.911 141 Q HN 0.761 nan 8.270 nan 0.000 0.438 142 I N 0.269 120.550 120.570 -0.481 0.000 2.179 142 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 142 I C 2.084 177.907 176.117 -0.491 0.000 1.088 142 I CA 1.248 62.233 61.300 -0.525 0.000 1.357 142 I CB -0.358 37.106 38.000 -0.895 0.000 1.051 142 I HN 0.148 nan 8.210 nan 0.000 0.409 143 T N -0.160 114.045 114.554 -0.581 0.000 2.915 143 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 143 T C 1.803 176.052 174.700 -0.752 0.000 1.071 143 T CA 1.091 62.779 62.100 -0.685 0.000 1.132 143 T CB -0.188 68.224 68.868 -0.760 0.000 0.878 143 T HN 0.388 nan 8.240 nan 0.000 0.479 144 Q N 0.896 120.375 119.800 -0.535 0.000 1.993 144 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 144 Q C 2.533 178.424 176.000 -0.181 0.000 0.984 144 Q CA 1.334 56.928 55.803 -0.348 0.000 0.837 144 Q CB -0.013 28.607 28.738 -0.196 0.000 0.902 144 Q HN 0.434 nan 8.270 nan 0.000 0.423 145 R N 0.301 120.704 120.500 -0.162 0.000 2.091 145 R HA -0.166 4.173 4.340 -0.000 0.000 0.238 145 R C 2.405 178.676 176.300 -0.049 0.000 1.136 145 R CA 1.651 57.703 56.100 -0.081 0.000 0.959 145 R CB -0.197 30.044 30.300 -0.098 0.000 0.856 145 R HN 0.153 nan 8.270 nan 0.000 0.437 146 K N -0.215 120.124 120.400 -0.102 0.000 2.002 146 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 146 K C 1.763 178.442 176.600 0.131 0.000 1.048 146 K CA 1.429 57.704 56.287 -0.020 0.000 0.930 146 K CB -0.054 32.401 32.500 -0.076 0.000 0.714 146 K HN 0.148 nan 8.250 nan 0.000 0.438 147 W N 1.845 123.039 121.300 -0.178 0.000 2.363 147 W HA -0.140 4.520 4.660 -0.000 0.000 0.296 147 W C 2.004 178.516 176.519 -0.011 0.000 1.212 147 W CA 1.460 58.698 57.345 -0.179 0.000 1.260 147 W CB -0.665 28.497 29.460 -0.497 0.000 1.131 147 W HN 0.388 nan 8.180 nan 0.000 0.530 148 E N -0.515 119.835 120.200 0.250 0.000 2.158 148 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 148 E C 2.193 178.876 176.600 0.139 0.000 0.982 148 E CA 1.210 57.750 56.400 0.234 0.000 0.823 148 E CB -0.794 29.040 29.700 0.223 0.000 0.766 148 E HN -0.008 nan 8.360 nan 0.000 0.468 149 A N 1.766 124.646 122.820 0.100 0.000 1.940 149 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 149 A C 2.404 180.026 177.584 0.063 0.000 1.176 149 A CA 1.794 53.869 52.037 0.064 0.000 0.631 149 A CB -0.593 18.432 19.000 0.042 0.000 0.814 149 A HN 0.422 nan 8.150 nan 0.000 0.446 150 A N -1.955 120.912 122.820 0.079 0.000 2.275 150 A HA 0.370 4.690 4.320 -0.000 0.000 0.212 150 A C 1.034 178.648 177.584 0.051 0.000 1.201 150 A CA 0.391 52.459 52.037 0.053 0.000 0.843 150 A CB -0.220 18.808 19.000 0.046 0.000 0.873 150 A HN 0.460 nan 8.150 nan 0.000 0.492 151 R N -1.423 119.131 120.500 0.090 0.000 3.264 151 R HA -0.150 4.189 4.340 -0.000 0.000 0.251 151 R C 0.549 176.897 176.300 0.080 0.000 0.971 151 R CA 0.378 56.537 56.100 0.099 0.000 0.658 151 R CB -2.232 28.105 30.300 0.061 0.000 1.095 151 R HN 0.305 nan 8.270 nan 0.000 0.443 152 V N -0.501 119.468 119.914 0.092 0.000 2.453 152 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 152 V C 2.616 178.777 176.094 0.111 0.000 1.048 152 V CA 2.135 64.424 62.300 -0.018 0.000 1.049 152 V CB -0.394 31.224 31.823 -0.342 0.000 0.672 152 V HN 0.729 nan 8.190 nan 0.000 0.457 153 A N -0.002 122.999 122.820 0.303 0.000 1.927 153 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 153 A C 2.150 179.758 177.584 0.041 0.000 1.185 153 A CA 2.308 54.440 52.037 0.158 0.000 0.639 153 A CB -0.569 18.436 19.000 0.008 0.000 0.820 153 A HN 0.633 nan 8.150 nan 0.000 0.451 154 E N -1.151 119.075 120.200 0.043 0.000 2.160 154 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 154 E C 2.200 178.812 176.600 0.020 0.000 0.991 154 E CA 1.246 57.658 56.400 0.021 0.000 0.810 154 E CB -0.096 29.617 29.700 0.021 0.000 0.742 154 E HN 0.814 nan 8.360 nan 0.000 0.466 155 Q N 0.392 120.200 119.800 0.013 0.000 2.269 155 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 155 Q C 0.789 176.808 176.000 0.032 0.000 0.946 155 Q CA 1.101 56.907 55.803 0.005 0.000 0.877 155 Q CB 0.308 29.020 28.738 -0.044 0.000 0.963 155 Q HN 0.202 nan 8.270 nan 0.000 0.472 156 D N -0.128 120.292 120.400 0.034 0.000 2.120 156 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 156 D C 1.804 178.163 176.300 0.098 0.000 0.972 156 D CA 0.640 54.680 54.000 0.067 0.000 0.837 156 D CB -0.127 40.720 40.800 0.078 0.000 0.989 156 D HN 0.054 nan 8.370 nan 0.000 0.469 157 R N 0.770 121.293 120.500 0.039 0.000 2.096 157 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 157 R C 1.915 178.243 176.300 0.047 0.000 1.127 157 R CA 1.339 57.453 56.100 0.022 0.000 0.968 157 R CB -0.230 30.062 30.300 -0.013 0.000 0.861 157 R HN 0.180 nan 8.270 nan 0.000 0.440 158 A N -0.094 122.763 122.820 0.061 0.000 1.930 158 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 158 A C 1.991 179.631 177.584 0.095 0.000 1.175 158 A CA 1.220 53.295 52.037 0.063 0.000 0.627 158 A CB -0.753 18.282 19.000 0.058 0.000 0.815 158 A HN 0.581 nan 8.150 nan 0.000 0.443 159 Y N 0.560 120.877 120.300 0.030 0.000 2.200 159 Y HA -0.105 4.444 4.550 -0.000 0.000 0.290 159 Y C 1.891 177.850 175.900 0.099 0.000 1.137 159 Y CA 1.796 59.933 58.100 0.061 0.000 1.163 159 Y CB -0.247 38.237 38.460 0.040 0.000 0.988 159 Y HN 0.201 nan 8.280 nan 0.000 0.518 160 L N -0.068 121.197 121.223 0.070 0.000 2.056 160 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 160 L C 2.166 179.003 176.870 -0.055 0.000 1.078 160 L CA 1.654 56.492 54.840 -0.003 0.000 0.749 160 L CB -0.553 41.564 42.059 0.096 0.000 0.901 160 L HN 0.220 nan 8.230 nan 0.000 0.433 161 E N -0.276 119.910 120.200 -0.024 0.000 2.427 161 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 161 E C 1.537 178.118 176.600 -0.032 0.000 1.028 161 E CA 0.577 56.962 56.400 -0.025 0.000 0.864 161 E CB 0.188 29.881 29.700 -0.011 0.000 0.813 161 E HN 0.564 nan 8.360 nan 0.000 0.514 162 G N 0.227 108.997 108.800 -0.049 0.000 2.474 162 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.205 162 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.205 162 G C 1.269 176.142 174.900 -0.045 0.000 1.934 162 G CA 0.378 45.459 45.100 -0.031 0.000 0.713 162 G HN 0.035 nan 8.290 nan 0.000 0.773 163 T N 0.790 115.319 114.554 -0.041 0.000 2.624 163 T HA -0.334 4.016 4.350 -0.000 0.000 0.266 163 T C 2.274 176.953 174.700 -0.035 0.000 1.050 163 T CA 1.863 63.986 62.100 0.038 0.000 1.163 163 T CB -0.931 67.934 68.868 -0.004 0.000 0.861 163 T HN 0.394 nan 8.240 nan 0.000 0.443 164 c N 1.059 119.396 118.600 -0.438 0.000 2.413 164 c HA -0.093 4.477 4.570 -0.000 0.000 0.277 164 c C 2.827 176.928 174.090 0.018 0.000 1.228 164 c CA 1.037 57.234 56.329 -0.220 0.000 1.731 164 c CB -1.296 41.051 42.510 -0.272 0.000 2.042 164 c HN 0.452 nan 8.230 nan 0.000 0.468 165 V N 0.618 120.519 119.914 -0.022 0.000 2.270 165 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 165 V C 2.452 178.543 176.094 -0.006 0.000 1.043 165 V CA 2.410 64.714 62.300 0.005 0.000 1.014 165 V CB -1.054 30.760 31.823 -0.015 0.000 0.645 165 V HN 0.601 nan 8.190 nan 0.000 0.447 166 E N -0.212 119.971 120.200 -0.027 0.000 2.065 166 E HA -0.278 4.072 4.350 -0.000 0.000 0.201 166 E C 1.824 178.281 176.600 -0.238 0.000 1.016 166 E CA 2.305 58.633 56.400 -0.120 0.000 0.818 166 E CB -0.426 29.208 29.700 -0.111 0.000 0.749 166 E HN 0.669 nan 8.360 nan 0.000 0.453 167 W N -0.329 120.888 121.300 -0.138 0.000 2.519 167 W HA 0.036 4.696 4.660 -0.000 0.000 0.266 167 W C 1.935 178.178 176.519 -0.460 0.000 1.253 167 W CA 0.407 57.562 57.345 -0.316 0.000 1.274 167 W CB -0.257 29.076 29.460 -0.212 0.000 1.114 167 W HN 0.220 nan 8.180 nan 0.000 0.596 168 L N 1.636 122.871 121.223 0.020 0.000 2.023 168 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 168 L C 2.207 179.088 176.870 0.019 0.000 1.073 168 L CA 1.781 56.683 54.840 0.103 0.000 0.745 168 L CB -0.892 41.252 42.059 0.142 0.000 0.900 168 L HN 0.005 nan 8.230 nan 0.000 0.435 169 R N -0.521 119.960 120.500 -0.032 0.000 2.849 169 R HA 0.022 4.361 4.340 -0.000 0.000 0.238 169 R C 1.396 177.630 176.300 -0.111 0.000 1.403 169 R CA 0.368 56.440 56.100 -0.047 0.000 1.303 169 R CB -0.414 29.865 30.300 -0.036 0.000 1.191 169 R HN 0.391 nan 8.270 nan 0.000 0.533 170 R N -0.914 119.494 120.500 -0.154 0.000 2.561 170 R HA 0.104 4.444 4.340 -0.000 0.000 0.213 170 R C 0.655 176.943 176.300 -0.021 0.000 0.885 170 R CA -0.025 55.954 56.100 -0.201 0.000 1.002 170 R CB 0.247 30.267 30.300 -0.466 0.000 1.432 170 R HN 0.141 nan 8.270 nan 0.000 0.651 171 Y N 0.959 121.299 120.300 0.067 0.000 2.395 171 Y HA 0.070 4.620 4.550 -0.000 0.000 0.293 171 Y C 1.860 177.694 175.900 -0.110 0.000 1.123 171 Y CA 0.582 58.779 58.100 0.161 0.000 1.227 171 Y CB -0.122 38.493 38.460 0.258 0.000 1.012 171 Y HN 0.015 nan 8.280 nan 0.000 0.552 172 L N -0.454 120.766 121.223 -0.005 0.000 2.093 172 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 172 L C 2.405 179.190 176.870 -0.142 0.000 1.085 172 L CA 1.706 56.442 54.840 -0.173 0.000 0.755 172 L CB -0.273 41.711 42.059 -0.125 0.000 0.904 172 L HN 0.115 nan 8.230 nan 0.000 0.435 173 E N 0.711 120.869 120.200 -0.070 0.000 2.076 173 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 173 E C 1.684 178.258 176.600 -0.043 0.000 0.979 173 E CA 1.287 57.653 56.400 -0.057 0.000 0.807 173 E CB -0.121 29.552 29.700 -0.046 0.000 0.761 173 E HN 0.387 nan 8.360 nan 0.000 0.454 174 N N -0.974 117.731 118.700 0.007 0.000 2.550 174 N HA -0.012 4.727 4.740 -0.000 0.000 0.186 174 N C 0.547 176.070 175.510 0.021 0.000 1.110 174 N CA 0.637 53.726 53.050 0.065 0.000 0.912 174 N CB 0.193 38.791 38.487 0.185 0.000 0.968 174 N HN 0.195 nan 8.380 nan 0.000 0.448 175 G N 0.816 109.515 108.800 -0.170 0.000 4.424 175 G HA2 0.017 3.976 3.960 -0.000 0.000 0.287 175 G HA3 0.017 3.976 3.960 -0.000 0.000 0.287 175 G C 0.793 175.463 174.900 -0.384 0.000 1.023 175 G CA -0.417 44.424 45.100 -0.431 0.000 0.790 175 G HN 0.192 nan 8.290 nan 0.000 0.468 176 K N 0.427 120.698 120.400 -0.215 0.000 2.360 176 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 176 K C 0.768 177.295 176.600 -0.122 0.000 1.046 176 K CA 1.563 57.757 56.287 -0.155 0.000 0.940 176 K CB -0.091 32.358 32.500 -0.086 0.000 0.748 176 K HN 0.257 nan 8.250 nan 0.000 0.465 177 D N -0.088 120.237 120.400 -0.125 0.000 2.319 177 D HA 0.008 4.648 4.640 -0.000 0.000 0.230 177 D C 0.433 176.674 176.300 -0.097 0.000 1.094 177 D CA 0.188 54.139 54.000 -0.082 0.000 0.856 177 D CB 0.807 41.574 40.800 -0.056 0.000 0.915 177 D HN 0.178 nan 8.370 nan 0.000 0.517 178 T N -1.258 113.199 114.554 -0.163 0.000 3.367 178 T HA 0.074 4.424 4.350 -0.000 0.000 0.273 178 T C 1.160 175.772 174.700 -0.147 0.000 0.879 178 T CA -0.241 61.764 62.100 -0.158 0.000 0.952 178 T CB 0.040 68.779 68.868 -0.215 0.000 1.236 178 T HN -0.059 nan 8.240 nan 0.000 0.532 179 L N 1.448 122.507 121.223 -0.272 0.000 2.270 179 L HA 0.341 4.681 4.340 -0.000 0.000 0.210 179 L C 2.081 178.915 176.870 -0.061 0.000 1.104 179 L CA 1.537 56.244 54.840 -0.222 0.000 0.804 179 L CB -0.307 41.448 42.059 -0.506 0.000 0.937 179 L HN 0.164 nan 8.230 nan 0.000 0.450 180 E N -1.158 119.020 120.200 -0.037 0.000 2.474 180 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 180 E C 0.790 177.451 176.600 0.103 0.000 1.041 180 E CA -0.070 56.387 56.400 0.095 0.000 0.874 180 E CB 0.332 30.078 29.700 0.077 0.000 0.914 180 E HN 0.181 nan 8.360 nan 0.000 0.498 181 R N -0.014 120.549 120.500 0.105 0.000 2.637 181 R HA 0.516 4.856 4.340 -0.000 0.000 0.269 181 R C -0.751 175.681 176.300 0.220 0.000 1.089 181 R CA 0.154 56.334 56.100 0.134 0.000 1.177 181 R CB 1.178 31.545 30.300 0.111 0.000 1.091 181 R HN 0.001 nan 8.270 nan 0.000 0.540 182 A N 2.020 124.960 122.820 0.200 0.000 2.408 182 A HA 0.262 4.582 4.320 -0.000 0.000 0.295 182 A C -1.431 176.323 177.584 0.283 0.000 1.040 182 A CA -0.803 51.375 52.037 0.235 0.000 0.707 182 A CB 1.317 20.370 19.000 0.088 0.000 1.235 182 A HN 0.605 nan 8.150 nan 0.000 0.418 183 D N 4.769 125.418 120.400 0.415 0.000 2.317 183 D HA 0.386 5.026 4.640 -0.000 0.000 0.234 183 D C -2.393 174.156 176.300 0.414 0.000 1.112 183 D CA -0.746 53.465 54.000 0.352 0.000 0.840 183 D CB 2.049 43.050 40.800 0.334 0.000 1.078 183 D HN 0.336 nan 8.370 nan 0.000 0.486 184 P HA 0.270 nan 4.420 nan 0.000 0.276 184 P C -2.800 174.622 177.300 0.203 0.000 1.244 184 P CA -1.622 61.652 63.100 0.290 0.000 0.801 184 P CB 0.376 32.195 31.700 0.199 0.000 1.006 185 P HA 0.254 nan 4.420 nan 0.000 0.280 185 P C -0.524 176.852 177.300 0.126 0.000 1.244 185 P CA -0.089 63.068 63.100 0.096 0.000 0.784 185 P CB 0.426 32.008 31.700 -0.198 0.000 0.913 186 K N 1.712 122.222 120.400 0.184 0.000 2.227 186 K HA 0.469 4.789 4.320 -0.000 0.000 0.280 186 K C 0.019 176.748 176.600 0.214 0.000 1.041 186 K CA -0.392 55.990 56.287 0.158 0.000 0.905 186 K CB 0.634 33.215 32.500 0.135 0.000 1.068 186 K HN 0.470 nan 8.250 nan 0.000 0.470 187 T N 0.241 114.910 114.554 0.193 0.000 2.848 187 T HA 0.424 4.774 4.350 -0.000 0.000 0.285 187 T C -0.616 174.264 174.700 0.301 0.000 0.995 187 T CA -0.992 61.255 62.100 0.244 0.000 0.970 187 T CB 1.271 70.210 68.868 0.118 0.000 0.976 187 T HN 0.752 nan 8.240 nan 0.000 0.441 188 H N 0.090 119.262 119.070 0.171 0.000 2.985 188 H HA 0.726 5.282 4.556 -0.000 0.000 0.360 188 H C -1.938 173.558 175.328 0.281 0.000 1.221 188 H CA -1.402 54.746 56.048 0.166 0.000 1.121 188 H CB 1.296 31.117 29.762 0.099 0.000 1.854 188 H HN 0.526 nan 8.280 nan 0.000 0.551 189 V N 2.395 122.452 119.914 0.239 0.000 2.407 189 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 189 V C 0.376 176.675 176.094 0.342 0.000 1.018 189 V CA -0.469 61.996 62.300 0.276 0.000 0.842 189 V CB 1.230 33.275 31.823 0.370 0.000 0.996 189 V HN 1.040 nan 8.190 nan 0.000 0.426 190 T N 0.752 115.433 114.554 0.211 0.000 2.918 190 T HA 0.478 4.828 4.350 -0.000 0.000 0.283 190 T C -0.415 174.037 174.700 -0.412 0.000 1.001 190 T CA -0.566 61.537 62.100 0.004 0.000 1.041 190 T CB 1.617 70.489 68.868 0.006 0.000 1.028 190 T HN 0.719 nan 8.240 nan 0.000 0.511 191 H N 1.034 119.511 119.070 -0.987 0.000 2.589 191 H HA 0.311 4.867 4.556 -0.000 0.000 0.335 191 H C -1.349 173.393 175.328 -0.978 0.000 1.019 191 H CA -0.572 54.760 56.048 -1.195 0.000 1.213 191 H CB 0.721 29.223 29.762 -2.099 0.000 1.472 191 H HN 0.858 nan 8.280 nan 0.000 0.508 192 H N 5.646 124.278 119.070 -0.730 0.000 2.792 192 H HA 0.263 4.819 4.556 -0.000 0.000 0.298 192 H C -2.454 172.542 175.328 -0.553 0.000 1.042 192 H CA -1.805 53.939 56.048 -0.506 0.000 1.300 192 H CB 1.311 30.885 29.762 -0.313 0.000 1.431 192 H HN 0.515 nan 8.280 nan 0.000 0.496 193 P HA -0.077 nan 4.420 nan 0.000 0.262 193 P C 0.352 177.535 177.300 -0.194 0.000 1.182 193 P CA 0.211 63.139 63.100 -0.287 0.000 0.761 193 P CB 0.918 32.531 31.700 -0.145 0.000 0.795 194 I N 0.758 121.204 120.570 -0.207 0.000 2.927 194 I HA 0.038 4.208 4.170 -0.000 0.000 0.268 194 I C 1.264 177.291 176.117 -0.150 0.000 1.153 194 I CA 1.185 62.380 61.300 -0.176 0.000 1.459 194 I CB -0.715 37.159 38.000 -0.210 0.000 1.149 194 I HN 0.470 nan 8.210 nan 0.000 0.443 195 S N -1.037 114.563 115.700 -0.166 0.000 2.979 195 S HA 0.080 4.550 4.470 -0.000 0.000 0.302 195 S C 0.574 175.121 174.600 -0.087 0.000 1.250 195 S CA -0.080 58.049 58.200 -0.117 0.000 1.148 195 S CB 1.195 64.313 63.200 -0.136 0.000 1.409 195 S HN 0.175 nan 8.310 nan 0.000 0.517 196 D N 0.706 121.097 120.400 -0.014 0.000 2.123 196 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 196 D C 1.301 177.641 176.300 0.066 0.000 0.976 196 D CA 1.785 55.813 54.000 0.048 0.000 0.831 196 D CB -0.402 40.459 40.800 0.102 0.000 0.974 196 D HN 0.765 nan 8.370 nan 0.000 0.469 197 H N -0.935 118.126 119.070 -0.014 0.000 2.551 197 H HA 0.404 4.960 4.556 -0.000 0.000 0.271 197 H C -0.022 175.290 175.328 -0.027 0.000 0.984 197 H CA -0.185 55.855 56.048 -0.013 0.000 1.164 197 H CB 0.500 30.257 29.762 -0.010 0.000 1.437 197 H HN 0.147 nan 8.280 nan 0.000 0.550 198 E N 0.279 120.245 120.200 -0.390 0.000 2.416 198 E HA 0.764 5.114 4.350 -0.000 0.000 0.273 198 E C -1.299 175.148 176.600 -0.256 0.000 0.935 198 E CA -1.198 55.014 56.400 -0.314 0.000 0.784 198 E CB 2.803 32.258 29.700 -0.407 0.000 1.301 198 E HN 0.332 nan 8.360 nan 0.000 0.454 199 A N 0.707 123.365 122.820 -0.270 0.000 2.594 199 A HA 0.506 4.826 4.320 -0.000 0.000 0.296 199 A C -1.082 176.263 177.584 -0.398 0.000 1.056 199 A CA -0.719 51.100 52.037 -0.363 0.000 0.693 199 A CB 1.635 20.385 19.000 -0.415 0.000 1.278 199 A HN 0.376 nan 8.150 nan 0.000 0.408 200 T N 1.930 116.234 114.554 -0.418 0.000 2.875 200 T HA 0.597 4.947 4.350 -0.000 0.000 0.284 200 T C -0.345 174.101 174.700 -0.423 0.000 0.995 200 T CA -0.091 61.792 62.100 -0.363 0.000 1.060 200 T CB 0.546 69.276 68.868 -0.230 0.000 0.967 200 T HN 0.441 nan 8.240 nan 0.000 0.476 201 L N 3.268 124.224 121.223 -0.445 0.000 2.316 201 L HA 0.519 4.859 4.340 -0.000 0.000 0.280 201 L C 0.188 176.954 176.870 -0.174 0.000 1.006 201 L CA -0.668 53.937 54.840 -0.392 0.000 0.836 201 L CB 1.363 43.056 42.059 -0.609 0.000 1.221 201 L HN 0.435 nan 8.230 nan 0.000 0.418 202 R N 2.836 123.333 120.500 -0.005 0.000 2.338 202 R HA 0.450 4.790 4.340 -0.000 0.000 0.317 202 R C -1.113 175.296 176.300 0.181 0.000 0.968 202 R CA -0.383 55.726 56.100 0.015 0.000 0.849 202 R CB 1.583 31.703 30.300 -0.299 0.000 1.128 202 R HN 0.642 nan 8.270 nan 0.000 0.448 203 c N 6.923 125.662 118.600 0.233 0.000 2.264 203 c HA 0.583 5.153 4.570 -0.000 0.000 0.324 203 c C -1.081 173.009 174.090 0.000 0.000 1.267 203 c CA -0.701 55.684 56.329 0.093 0.000 1.618 203 c CB -0.678 41.702 42.510 -0.217 0.000 2.278 203 c HN 0.871 nan 8.230 nan 0.000 0.499 204 W N 3.994 125.254 121.300 -0.067 0.000 2.578 204 W HA 0.657 5.317 4.660 -0.000 0.000 0.346 204 W C -0.052 176.532 176.519 0.108 0.000 1.075 204 W CA -0.556 56.822 57.345 0.054 0.000 1.233 204 W CB 1.355 30.784 29.460 -0.051 0.000 1.358 204 W HN 0.893 nan 8.180 nan 0.000 0.574 205 A N 3.206 126.297 122.820 0.451 0.000 2.411 205 A HA 0.827 5.147 4.320 -0.000 0.000 0.285 205 A C -1.548 176.377 177.584 0.568 0.000 1.129 205 A CA -0.539 51.698 52.037 0.334 0.000 0.736 205 A CB 0.331 19.362 19.000 0.053 0.000 1.186 205 A HN 0.646 nan 8.150 nan 0.000 0.445 206 L N 1.078 122.600 121.223 0.499 0.000 2.333 206 L HA 0.794 5.134 4.340 -0.000 0.000 0.263 206 L C 1.225 178.294 176.870 0.331 0.000 1.014 206 L CA -0.177 54.916 54.840 0.421 0.000 0.820 206 L CB 2.051 44.296 42.059 0.310 0.000 1.352 206 L HN 1.286 nan 8.230 nan 0.000 0.421 207 G N 1.101 109.996 108.800 0.159 0.000 2.198 207 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 207 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 207 G C -0.208 174.789 174.900 0.162 0.000 1.025 207 G CA 0.724 45.880 45.100 0.094 0.000 0.769 207 G HN 0.533 nan 8.290 nan 0.000 0.507 208 F N -1.755 118.274 119.950 0.133 0.000 2.410 208 F HA 0.903 5.430 4.527 -0.000 0.000 0.324 208 F C -0.134 175.898 175.800 0.386 0.000 1.093 208 F CA -2.661 55.414 58.000 0.125 0.000 1.028 208 F CB 1.041 39.896 39.000 -0.243 0.000 1.309 208 F HN 0.306 nan 8.300 nan 0.000 0.499 209 Y N 1.097 121.717 120.300 0.533 0.000 2.457 209 Y HA 0.375 4.925 4.550 -0.000 0.000 0.322 209 Y C -3.022 173.198 175.900 0.533 0.000 1.218 209 Y CA -2.288 56.120 58.100 0.513 0.000 1.116 209 Y CB 1.614 40.270 38.460 0.325 0.000 1.335 209 Y HN 0.553 nan 8.280 nan 0.000 0.452 210 P HA 0.145 nan 4.420 nan 0.000 0.280 210 P C 0.080 177.420 177.300 0.067 0.000 1.278 210 P CA 0.837 63.606 63.100 -0.551 0.000 0.787 210 P CB 0.747 32.148 31.700 -0.498 0.000 1.163 211 A N -0.791 121.807 122.820 -0.370 0.000 1.969 211 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 211 A C 1.175 178.732 177.584 -0.045 0.000 1.169 211 A CA 1.125 52.708 52.037 -0.758 0.000 0.635 211 A CB -1.257 16.882 19.000 -1.436 0.000 0.810 211 A HN 0.655 nan 8.150 nan 0.000 0.445 212 E N -0.430 119.752 120.200 -0.030 0.000 2.568 212 E HA 0.277 4.627 4.350 -0.000 0.000 0.262 212 E C -0.369 176.315 176.600 0.140 0.000 0.961 212 E CA 0.757 57.172 56.400 0.025 0.000 0.945 212 E CB 0.009 29.693 29.700 -0.026 0.000 0.924 212 E HN 0.465 nan 8.360 nan 0.000 0.467 213 I N 2.325 122.918 120.570 0.039 0.000 2.608 213 I HA 0.227 4.396 4.170 -0.000 0.000 0.303 213 I C -1.694 174.382 176.117 -0.069 0.000 1.865 213 I CA -0.212 61.062 61.300 -0.045 0.000 0.936 213 I CB 1.776 39.567 38.000 -0.348 0.000 1.476 213 I HN 0.584 nan 8.210 nan 0.000 0.610 214 T N 6.334 120.836 114.554 -0.086 0.000 2.949 214 T HA 0.534 4.884 4.350 -0.000 0.000 0.300 214 T C -0.869 173.785 174.700 -0.078 0.000 0.988 214 T CA -0.440 61.621 62.100 -0.064 0.000 0.993 214 T CB 1.269 70.113 68.868 -0.040 0.000 0.984 214 T HN 0.346 nan 8.240 nan 0.000 0.442 215 L N 2.969 124.145 121.223 -0.078 0.000 2.307 215 L HA 0.725 5.065 4.340 -0.000 0.000 0.284 215 L C 0.013 176.838 176.870 -0.074 0.000 1.023 215 L CA -0.452 54.325 54.840 -0.105 0.000 0.810 215 L CB 1.657 43.651 42.059 -0.107 0.000 1.231 215 L HN 0.658 nan 8.230 nan 0.000 0.423 216 T N 0.464 114.959 114.554 -0.098 0.000 2.952 216 T HA 0.380 4.730 4.350 -0.000 0.000 0.305 216 T C -1.050 173.627 174.700 -0.037 0.000 1.064 216 T CA -0.597 61.504 62.100 0.002 0.000 1.008 216 T CB 1.262 70.173 68.868 0.072 0.000 1.078 216 T HN 0.340 nan 8.240 nan 0.000 0.459 217 W N 1.273 122.657 121.300 0.140 0.000 2.481 217 W HA 0.689 5.349 4.660 -0.000 0.000 0.369 217 W C 0.212 176.840 176.519 0.182 0.000 1.235 217 W CA -0.411 57.030 57.345 0.160 0.000 1.344 217 W CB 1.093 30.658 29.460 0.175 0.000 1.360 217 W HN 0.442 nan 8.180 nan 0.000 0.658 218 Q N 1.171 121.296 119.800 0.541 0.000 2.403 218 Q HA 0.228 4.568 4.340 -0.000 0.000 0.267 218 Q C -1.127 174.918 176.000 0.075 0.000 0.991 218 Q CA -0.963 55.007 55.803 0.278 0.000 0.906 218 Q CB 2.404 31.323 28.738 0.301 0.000 1.422 218 Q HN 0.296 nan 8.270 nan 0.000 0.400 219 R N 2.511 122.920 120.500 -0.152 0.000 2.288 219 R HA 0.171 4.511 4.340 -0.000 0.000 0.326 219 R C -1.006 175.166 176.300 -0.214 0.000 0.959 219 R CA -0.051 55.749 56.100 -0.500 0.000 0.834 219 R CB 0.591 30.497 30.300 -0.656 0.000 1.157 219 R HN 0.769 nan 8.270 nan 0.000 0.470 220 D N 3.648 123.958 120.400 -0.149 0.000 2.686 220 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 220 D C 0.806 177.096 176.300 -0.017 0.000 1.160 220 D CA 1.763 55.730 54.000 -0.055 0.000 0.645 220 D CB -0.773 39.992 40.800 -0.059 0.000 1.039 220 D HN 1.084 nan 8.370 nan 0.000 0.423 221 G N -0.613 108.199 108.800 0.020 0.000 2.234 221 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 221 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 221 G C 0.018 174.934 174.900 0.027 0.000 0.987 221 G CA 0.383 45.506 45.100 0.039 0.000 0.625 221 G HN 0.400 nan 8.290 nan 0.000 0.532 222 E N 1.901 122.105 120.200 0.007 0.000 2.194 222 E HA 0.407 4.757 4.350 -0.000 0.000 0.284 222 E C -0.472 176.153 176.600 0.043 0.000 1.035 222 E CA -0.507 55.899 56.400 0.010 0.000 0.836 222 E CB 0.771 30.464 29.700 -0.013 0.000 1.070 222 E HN 0.369 nan 8.360 nan 0.000 0.401 223 D N 2.515 122.946 120.400 0.051 0.000 2.450 223 D HA -0.020 4.620 4.640 -0.000 0.000 0.247 223 D C 0.554 176.913 176.300 0.098 0.000 1.162 223 D CA 0.331 54.382 54.000 0.085 0.000 0.879 223 D CB 0.615 41.447 40.800 0.054 0.000 1.163 223 D HN 0.097 nan 8.370 nan 0.000 0.472 224 Q N 1.673 121.568 119.800 0.158 0.000 2.211 224 Q HA 0.040 4.379 4.340 -0.000 0.000 0.231 224 Q C 1.004 177.096 176.000 0.154 0.000 0.865 224 Q CA 0.035 55.934 55.803 0.160 0.000 0.997 224 Q CB 0.202 29.079 28.738 0.232 0.000 1.101 224 Q HN 0.468 nan 8.270 nan 0.000 0.468 225 T N 0.501 115.130 114.554 0.125 0.000 2.848 225 T HA -0.244 4.106 4.350 -0.000 0.000 0.269 225 T C 1.701 176.448 174.700 0.078 0.000 1.081 225 T CA 1.680 63.840 62.100 0.100 0.000 1.125 225 T CB 0.199 69.107 68.868 0.066 0.000 0.848 225 T HN 0.305 nan 8.240 nan 0.000 0.503 226 Q N 1.077 120.918 119.800 0.069 0.000 1.984 226 Q HA -0.008 4.332 4.340 -0.000 0.000 0.196 226 Q C 1.073 177.104 176.000 0.052 0.000 0.975 226 Q CA 1.108 56.941 55.803 0.051 0.000 0.827 226 Q CB 0.241 29.004 28.738 0.041 0.000 0.894 226 Q HN 0.359 nan 8.270 nan 0.000 0.438 227 D N 0.822 121.258 120.400 0.059 0.000 2.881 227 D HA 0.079 4.719 4.640 -0.000 0.000 0.240 227 D C -0.792 175.539 176.300 0.050 0.000 1.249 227 D CA 0.223 54.251 54.000 0.046 0.000 0.839 227 D CB 0.331 41.154 40.800 0.039 0.000 1.042 227 D HN 0.140 nan 8.370 nan 0.000 0.475 228 T N 0.587 115.188 114.554 0.078 0.000 2.792 228 T HA 0.148 4.498 4.350 -0.000 0.000 0.280 228 T C -0.012 174.745 174.700 0.094 0.000 0.990 228 T CA -0.617 61.549 62.100 0.110 0.000 0.960 228 T CB 2.636 71.636 68.868 0.221 0.000 0.939 228 T HN 0.059 nan 8.240 nan 0.000 0.439 229 E N 2.743 123.004 120.200 0.101 0.000 2.289 229 E HA 0.430 4.779 4.350 -0.000 0.000 0.278 229 E C -1.300 175.347 176.600 0.079 0.000 1.032 229 E CA -0.604 55.848 56.400 0.087 0.000 0.854 229 E CB 0.555 30.337 29.700 0.138 0.000 1.046 229 E HN 0.314 nan 8.360 nan 0.000 0.409 230 L N 6.321 127.509 121.223 -0.058 0.000 2.441 230 L HA 0.288 4.628 4.340 -0.000 0.000 0.270 230 L C -0.840 175.829 176.870 -0.336 0.000 0.973 230 L CA -0.806 53.936 54.840 -0.162 0.000 0.842 230 L CB 1.665 43.687 42.059 -0.062 0.000 1.239 230 L HN 0.433 nan 8.230 nan 0.000 0.406 231 V N 1.205 120.727 119.914 -0.654 0.000 3.083 231 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 231 V C 0.283 176.166 176.094 -0.352 0.000 1.077 231 V CA -0.717 61.217 62.300 -0.610 0.000 1.073 231 V CB 1.307 32.532 31.823 -0.998 0.000 1.081 231 V HN 0.910 nan 8.190 nan 0.000 0.474 232 E N 1.270 121.328 120.200 -0.236 0.000 2.360 232 E HA 0.137 4.487 4.350 -0.000 0.000 0.269 232 E C -0.199 176.347 176.600 -0.089 0.000 1.022 232 E CA -0.424 55.899 56.400 -0.129 0.000 0.887 232 E CB 0.725 30.373 29.700 -0.087 0.000 0.990 232 E HN 0.872 nan 8.360 nan 0.000 0.426 233 T N 5.538 120.072 114.554 -0.032 0.000 2.866 233 T HA 0.004 4.354 4.350 -0.000 0.000 0.293 233 T C 0.094 174.849 174.700 0.091 0.000 1.005 233 T CA 0.367 62.498 62.100 0.052 0.000 1.162 233 T CB -0.043 68.853 68.868 0.047 0.000 0.968 233 T HN 0.435 nan 8.240 nan 0.000 0.530 234 R N 3.677 124.264 120.500 0.144 0.000 2.740 234 R HA 0.600 4.940 4.340 -0.000 0.000 0.282 234 R C -3.174 173.239 176.300 0.189 0.000 0.969 234 R CA -2.506 53.683 56.100 0.150 0.000 0.918 234 R CB 1.411 31.760 30.300 0.081 0.000 1.175 234 R HN 0.272 nan 8.270 nan 0.000 0.464 235 P HA 0.081 nan 4.420 nan 0.000 0.275 235 P C -0.219 177.002 177.300 -0.132 0.000 1.228 235 P CA -0.206 62.800 63.100 -0.156 0.000 0.786 235 P CB 1.670 33.277 31.700 -0.154 0.000 0.927 236 A N 2.438 125.128 122.820 -0.216 0.000 2.081 236 A HA 0.385 4.705 4.320 -0.000 0.000 0.214 236 A C 1.467 178.985 177.584 -0.109 0.000 1.158 236 A CA 0.947 52.915 52.037 -0.115 0.000 0.724 236 A CB -1.065 17.867 19.000 -0.113 0.000 0.826 236 A HN 0.719 nan 8.150 nan 0.000 0.463 237 G N 0.253 108.957 108.800 -0.159 0.000 2.145 237 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.176 237 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.176 237 G C -0.367 174.458 174.900 -0.126 0.000 1.013 237 G CA 0.496 45.523 45.100 -0.121 0.000 0.689 237 G HN 1.035 nan 8.290 nan 0.000 0.506 238 D N -1.641 118.657 120.400 -0.170 0.000 3.404 238 D HA 0.285 4.925 4.640 -0.000 0.000 0.329 238 D C 1.219 177.400 176.300 -0.198 0.000 1.421 238 D CA -0.393 53.518 54.000 -0.149 0.000 0.742 238 D CB -0.216 40.518 40.800 -0.110 0.000 1.290 238 D HN 0.150 nan 8.370 nan 0.000 0.600 239 R N -1.701 118.647 120.500 -0.254 0.000 3.953 239 R HA -0.156 4.184 4.340 -0.000 0.000 0.448 239 R C 0.281 176.339 176.300 -0.403 0.000 1.016 239 R CA 1.454 57.369 56.100 -0.308 0.000 1.398 239 R CB -2.725 27.407 30.300 -0.280 0.000 2.021 239 R HN 0.491 nan 8.270 nan 0.000 0.538 240 T N -0.256 114.052 114.554 -0.411 0.000 2.936 240 T HA 0.766 5.115 4.350 -0.000 0.000 0.282 240 T C -0.350 173.910 174.700 -0.734 0.000 1.003 240 T CA -0.329 61.548 62.100 -0.372 0.000 1.005 240 T CB 0.779 69.546 68.868 -0.169 0.000 1.097 240 T HN 0.040 nan 8.240 nan 0.000 0.532 241 F N 0.277 119.949 119.950 -0.463 0.000 2.631 241 F HA 0.614 5.141 4.527 -0.000 0.000 0.328 241 F C 0.257 175.583 175.800 -0.790 0.000 1.067 241 F CA -0.865 56.751 58.000 -0.640 0.000 0.969 241 F CB 1.924 40.478 39.000 -0.745 0.000 1.332 241 F HN 0.396 nan 8.300 nan 0.000 0.490 242 Q N 0.681 120.430 119.800 -0.084 0.000 2.501 242 Q HA 0.694 5.033 4.340 -0.000 0.000 0.288 242 Q C -1.601 174.620 176.000 0.369 0.000 1.051 242 Q CA -1.394 54.556 55.803 0.244 0.000 0.788 242 Q CB 3.851 32.758 28.738 0.281 0.000 1.469 242 Q HN 0.555 nan 8.270 nan 0.000 0.416 243 K N 0.982 121.637 120.400 0.425 0.000 2.639 243 K HA 0.395 4.715 4.320 -0.000 0.000 0.279 243 K C -2.159 174.553 176.600 0.187 0.000 0.976 243 K CA -0.572 55.827 56.287 0.185 0.000 0.861 243 K CB 1.759 34.372 32.500 0.188 0.000 1.436 243 K HN 0.794 nan 8.250 nan 0.000 0.400 244 W N 1.384 122.625 121.300 -0.098 0.000 3.217 244 W HA 0.782 5.442 4.660 -0.000 0.000 0.323 244 W C -1.803 174.606 176.519 -0.183 0.000 1.216 244 W CA -1.006 56.178 57.345 -0.268 0.000 1.194 244 W CB 1.228 30.209 29.460 -0.797 0.000 1.397 244 W HN 0.682 nan 8.180 nan 0.000 0.537 245 A N 1.912 124.921 122.820 0.315 0.000 2.337 245 A HA 0.958 5.278 4.320 -0.000 0.000 0.329 245 A C -1.040 176.938 177.584 0.657 0.000 1.146 245 A CA -0.539 51.725 52.037 0.377 0.000 0.800 245 A CB 1.387 20.501 19.000 0.190 0.000 1.220 245 A HN 1.318 nan 8.150 nan 0.000 0.472 246 A N 0.790 123.949 122.820 0.566 0.000 2.475 246 A HA 0.789 5.109 4.320 -0.000 0.000 0.301 246 A C -1.204 176.365 177.584 -0.026 0.000 1.059 246 A CA -0.522 51.684 52.037 0.282 0.000 0.710 246 A CB 1.614 20.715 19.000 0.168 0.000 1.288 246 A HN 2.081 nan 8.150 nan 0.000 0.408 247 V N 1.961 121.620 119.914 -0.425 0.000 2.925 247 V HA 0.655 4.775 4.120 -0.000 0.000 0.311 247 V C -1.085 174.720 176.094 -0.483 0.000 1.104 247 V CA -0.504 61.504 62.300 -0.487 0.000 0.954 247 V CB 2.199 33.549 31.823 -0.789 0.000 1.022 247 V HN 0.879 nan 8.190 nan 0.000 0.427 248 V N 6.395 126.109 119.914 -0.332 0.000 2.465 248 V HA 0.617 4.737 4.120 -0.000 0.000 0.279 248 V C -0.101 175.782 176.094 -0.352 0.000 1.045 248 V CA 0.041 62.159 62.300 -0.303 0.000 0.938 248 V CB 1.470 33.185 31.823 -0.180 0.000 0.986 248 V HN 0.952 nan 8.190 nan 0.000 0.467 249 V N 3.935 123.613 119.914 -0.393 0.000 2.789 249 V HA 0.750 4.870 4.120 -0.000 0.000 0.311 249 V C -2.741 173.243 176.094 -0.183 0.000 1.073 249 V CA -2.532 59.553 62.300 -0.358 0.000 0.921 249 V CB 2.325 33.743 31.823 -0.676 0.000 1.009 249 V HN 0.675 nan 8.190 nan 0.000 0.426 250 P HA 0.168 nan 4.420 nan 0.000 0.271 250 P C 0.077 177.380 177.300 0.004 0.000 1.216 250 P CA 0.245 63.341 63.100 -0.006 0.000 0.771 250 P CB 1.027 32.763 31.700 0.059 0.000 0.864 251 S N 2.244 117.949 115.700 0.010 0.000 2.752 251 S HA 0.274 4.744 4.470 -0.000 0.000 0.329 251 S C 1.464 176.099 174.600 0.059 0.000 1.204 251 S CA 1.148 59.371 58.200 0.038 0.000 1.252 251 S CB -1.081 62.145 63.200 0.042 0.000 1.053 251 S HN 0.879 nan 8.310 nan 0.000 0.533 252 G N 3.547 112.386 108.800 0.066 0.000 3.134 252 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.195 252 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.195 252 G C 0.247 175.200 174.900 0.088 0.000 1.054 252 G CA -0.237 44.906 45.100 0.072 0.000 0.828 252 G HN 0.617 nan 8.290 nan 0.000 0.462 253 E N 1.698 121.960 120.200 0.103 0.000 2.419 253 E HA 0.183 4.533 4.350 -0.000 0.000 0.190 253 E C 1.228 177.958 176.600 0.217 0.000 1.040 253 E CA 0.333 56.822 56.400 0.147 0.000 0.900 253 E CB 0.017 29.815 29.700 0.163 0.000 1.054 253 E HN 0.774 nan 8.360 nan 0.000 0.462 254 E N 0.966 121.260 120.200 0.156 0.000 2.520 254 E HA -0.129 4.221 4.350 -0.000 0.000 0.201 254 E C 1.072 177.838 176.600 0.276 0.000 1.122 254 E CA 0.327 56.819 56.400 0.154 0.000 0.896 254 E CB 0.010 29.748 29.700 0.064 0.000 0.891 254 E HN 0.150 nan 8.360 nan 0.000 0.533 255 Q N 0.280 120.230 119.800 0.251 0.000 2.246 255 Q HA 0.180 4.520 4.340 -0.000 0.000 0.222 255 Q C 1.336 177.455 176.000 0.199 0.000 0.851 255 Q CA 0.139 56.071 55.803 0.215 0.000 0.945 255 Q CB 0.574 29.393 28.738 0.135 0.000 1.122 255 Q HN 0.324 nan 8.270 nan 0.000 0.508 256 R N -0.940 119.692 120.500 0.221 0.000 2.275 256 R HA 0.057 4.397 4.340 -0.000 0.000 0.199 256 R C -0.080 176.246 176.300 0.044 0.000 0.989 256 R CA 0.298 56.453 56.100 0.092 0.000 1.016 256 R CB 0.352 30.650 30.300 -0.003 0.000 0.918 256 R HN 0.040 nan 8.270 nan 0.000 0.473 257 Y N 0.579 120.957 120.300 0.130 0.000 2.310 257 Y HA 0.232 4.782 4.550 -0.000 0.000 0.326 257 Y C 0.621 176.729 175.900 0.347 0.000 1.151 257 Y CA -0.589 57.639 58.100 0.213 0.000 1.195 257 Y CB 1.561 40.059 38.460 0.064 0.000 1.210 257 Y HN -0.112 nan 8.280 nan 0.000 0.483 258 T N -0.882 113.985 114.554 0.521 0.000 2.916 258 T HA 0.450 4.800 4.350 -0.000 0.000 0.298 258 T C -1.069 173.588 174.700 -0.071 0.000 1.031 258 T CA -0.872 61.354 62.100 0.209 0.000 0.993 258 T CB 1.010 69.870 68.868 -0.012 0.000 1.045 258 T HN 0.780 nan 8.240 nan 0.000 0.454 259 c N 3.822 122.095 118.600 -0.545 0.000 2.341 259 c HA 0.643 5.213 4.570 -0.000 0.000 0.338 259 c C -0.499 173.147 174.090 -0.739 0.000 1.257 259 c CA -0.321 55.420 56.329 -0.980 0.000 1.883 259 c CB -0.507 41.255 42.510 -1.246 0.000 2.334 259 c HN 0.989 nan 8.230 nan 0.000 0.524 260 H N 4.001 122.897 119.070 -0.291 0.000 2.505 260 H HA 0.523 5.079 4.556 -0.000 0.000 0.338 260 H C -0.824 174.407 175.328 -0.160 0.000 1.057 260 H CA -0.213 55.740 56.048 -0.159 0.000 1.202 260 H CB 1.811 31.517 29.762 -0.093 0.000 1.466 260 H HN 0.525 nan 8.280 nan 0.000 0.499 261 V N 4.253 124.153 119.914 -0.023 0.000 2.409 261 V HA 0.247 4.367 4.120 -0.000 0.000 0.291 261 V C -0.108 175.970 176.094 -0.025 0.000 1.020 261 V CA -0.812 61.451 62.300 -0.061 0.000 0.848 261 V CB 1.864 33.632 31.823 -0.092 0.000 0.990 261 V HN 0.684 nan 8.190 nan 0.000 0.430 262 Q N 3.159 122.938 119.800 -0.035 0.000 2.312 262 Q HA 0.727 5.067 4.340 -0.000 0.000 0.263 262 Q C -1.191 174.825 176.000 0.026 0.000 0.995 262 Q CA -0.710 55.087 55.803 -0.010 0.000 0.853 262 Q CB 2.635 31.360 28.738 -0.021 0.000 1.300 262 Q HN 0.863 nan 8.270 nan 0.000 0.448 263 H N -0.086 118.928 119.070 -0.092 0.000 3.140 263 H HA 0.008 4.563 4.556 -0.000 0.000 0.336 263 H C -0.060 175.240 175.328 -0.046 0.000 1.142 263 H CA -0.305 55.684 56.048 -0.098 0.000 1.308 263 H CB 1.307 30.977 29.762 -0.152 0.000 1.970 263 H HN 0.764 nan 8.280 nan 0.000 0.521 264 E N 2.620 122.442 120.200 -0.630 0.000 2.130 264 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 264 E C 1.344 177.795 176.600 -0.248 0.000 0.998 264 E CA 1.538 57.699 56.400 -0.398 0.000 0.806 264 E CB -0.312 29.150 29.700 -0.397 0.000 0.738 264 E HN 0.794 nan 8.360 nan 0.000 0.459 265 G N 0.502 109.151 108.800 -0.253 0.000 2.956 265 G HA2 0.064 4.024 3.960 -0.000 0.000 0.207 265 G HA3 0.064 4.024 3.960 -0.000 0.000 0.207 265 G C 0.137 175.119 174.900 0.136 0.000 1.162 265 G CA -0.203 44.957 45.100 0.099 0.000 0.796 265 G HN 0.041 nan 8.290 nan 0.000 0.527 266 L N 0.138 121.412 121.223 0.085 0.000 2.322 266 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 266 L C -1.310 175.578 176.870 0.030 0.000 1.014 266 L CA -2.133 52.751 54.840 0.074 0.000 0.815 266 L CB 2.201 44.308 42.059 0.080 0.000 1.247 266 L HN -0.154 nan 8.230 nan 0.000 0.421 267 P HA -0.067 nan 4.420 nan 0.000 0.217 267 P C -0.637 176.669 177.300 0.010 0.000 1.150 267 P CA 1.006 64.116 63.100 0.017 0.000 0.832 267 P CB 0.266 31.979 31.700 0.021 0.000 0.787 268 K N -1.496 118.914 120.400 0.016 0.000 2.542 268 K HA 0.370 4.690 4.320 -0.000 0.000 0.259 268 K C -2.892 173.719 176.600 0.019 0.000 0.932 268 K CA -2.314 53.980 56.287 0.012 0.000 0.820 268 K CB 1.385 33.893 32.500 0.013 0.000 1.345 268 K HN -0.327 nan 8.250 nan 0.000 0.432 269 P HA -0.114 nan 4.420 nan 0.000 0.263 269 P C -1.104 176.222 177.300 0.043 0.000 1.168 269 P CA -0.085 63.030 63.100 0.025 0.000 0.759 269 P CB 0.336 32.046 31.700 0.017 0.000 0.782 270 L N 3.504 124.751 121.223 0.040 0.000 2.343 270 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 270 L C 0.131 177.020 176.870 0.032 0.000 1.056 270 L CA 0.474 55.332 54.840 0.030 0.000 0.804 270 L CB 1.457 43.521 42.059 0.008 0.000 1.203 270 L HN 0.293 nan 8.230 nan 0.000 0.440 271 T N 5.028 119.586 114.554 0.006 0.000 2.848 271 T HA 0.769 5.119 4.350 -0.000 0.000 0.285 271 T C -0.801 173.846 174.700 -0.089 0.000 0.995 271 T CA -0.389 61.664 62.100 -0.078 0.000 0.970 271 T CB 0.967 69.848 68.868 0.021 0.000 0.976 271 T HN 0.395 nan 8.240 nan 0.000 0.441 272 L N 2.618 123.748 121.223 -0.155 0.000 2.479 272 L HA 0.825 5.165 4.340 -0.000 0.000 0.255 272 L C -0.558 176.305 176.870 -0.012 0.000 1.026 272 L CA -1.464 53.340 54.840 -0.060 0.000 0.842 272 L CB 2.078 44.112 42.059 -0.041 0.000 1.444 272 L HN 0.547 nan 8.230 nan 0.000 0.409 273 R N -0.036 120.520 120.500 0.093 0.000 2.734 273 R HA 0.291 4.631 4.340 -0.000 0.000 0.271 273 R C -1.748 174.716 176.300 0.273 0.000 1.021 273 R CA -0.769 55.465 56.100 0.224 0.000 0.893 273 R CB 1.682 32.097 30.300 0.192 0.000 1.244 273 R HN 0.821 nan 8.270 nan 0.000 0.464 274 W N 3.272 124.664 121.300 0.153 0.000 2.251 274 W HA 0.168 4.828 4.660 -0.000 0.000 0.327 274 W C -1.134 175.410 176.519 0.042 0.000 1.361 274 W CA 0.094 57.497 57.345 0.097 0.000 1.234 274 W CB 0.807 30.318 29.460 0.085 0.000 1.212 274 W HN 0.697 nan 8.180 nan 0.000 0.557 275 E N 5.928 125.757 120.200 -0.618 0.000 2.235 275 E HA 0.338 4.688 4.350 -0.000 0.000 0.252 275 E C -2.555 173.322 176.600 -1.205 0.000 0.886 275 E CA -2.032 53.902 56.400 -0.777 0.000 0.767 275 E CB 1.135 30.639 29.700 -0.328 0.000 1.205 275 E HN 0.164 nan 8.360 nan 0.000 0.421 276 P HA 0.067 nan 4.420 nan 0.000 0.269 276 P C -0.471 176.562 177.300 -0.445 0.000 1.217 276 P CA -0.077 62.456 63.100 -0.946 0.000 0.783 276 P CB 0.846 32.242 31.700 -0.505 0.000 0.898 277 S N 0.000 115.559 115.700 -0.236 0.000 2.498 277 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 277 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 277 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517