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 3ia2_1_C DATA FIRST_RESID 1 DATA SEQUENCE STFVAKDGTQ IYFKDWGSGK PVLFSHGWLL DADMWEYQME YLSSRGYRTI DATA SEQUENCE AFDRRGFGRS DQPWTGNDYD TFADDIAQLI EHLDLKEVTL VGFSMGGGDV DATA SEQUENCE ARYIARHGSA RVAGLVLLGA VTPLFGQKPD YPQGVPLDVF ARFKTELLKD DATA SEQUENCE RAQFISDFNA PFYGINKGQV VSQGVQTQTL QIALLASLKA TVDCVTAFAE DATA SEQUENCE TDFRPDMAKI DVPTLVIHGD GDQIVPFETT GKVAAELIKG AELKVYKDAP DATA SEQUENCE HGFAVTHAQQ LNEDLLAFLK R 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.160 174.600 -0.733 0.000 1.055 1 S CA 0.000 57.725 58.200 -0.792 0.000 1.107 1 S CB 0.000 62.398 63.200 -1.337 0.000 0.593 2 T N -0.324 114.066 114.554 -0.272 0.000 2.900 2 T HA 0.882 5.232 4.350 -0.000 0.000 0.303 2 T C -1.115 173.737 174.700 0.253 0.000 1.142 2 T CA -0.899 61.217 62.100 0.026 0.000 1.007 2 T CB 1.420 70.303 68.868 0.024 0.000 1.156 2 T HN 0.954 nan 8.240 nan 0.000 0.490 3 F N -0.441 119.559 119.950 0.083 0.000 2.629 3 F HA 0.860 5.387 4.527 0.000 0.000 0.316 3 F C -1.771 174.002 175.800 -0.045 0.000 1.081 3 F CA -1.567 56.348 58.000 -0.142 0.000 0.954 3 F CB 1.202 39.876 39.000 -0.543 0.000 1.337 3 F HN 0.475 nan 8.300 nan 0.000 0.474 4 V N 2.833 122.778 119.914 0.051 0.000 2.370 4 V HA 0.722 4.842 4.120 -0.000 0.000 0.283 4 V C 0.555 176.715 176.094 0.110 0.000 1.023 4 V CA -0.467 61.823 62.300 -0.016 0.000 0.857 4 V CB 0.651 32.499 31.823 0.042 0.000 0.985 4 V HN 1.171 nan 8.190 nan 0.000 0.443 5 A N 4.170 126.996 122.820 0.011 0.000 2.310 5 A HA 0.330 4.650 4.320 -0.000 0.000 0.260 5 A C 1.521 179.170 177.584 0.109 0.000 1.112 5 A CA 0.058 52.177 52.037 0.135 0.000 0.804 5 A CB 0.143 19.193 19.000 0.084 0.000 1.081 5 A HN 0.937 nan 8.150 nan 0.000 0.499 6 K N -0.242 120.226 120.400 0.113 0.000 2.074 6 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 6 K C 0.928 177.569 176.600 0.068 0.000 1.048 6 K CA 2.247 58.586 56.287 0.086 0.000 0.926 6 K CB -0.197 32.352 32.500 0.082 0.000 0.713 6 K HN 0.857 nan 8.250 nan 0.000 0.444 7 D N -1.677 118.761 120.400 0.064 0.000 2.336 7 D HA 0.032 4.672 4.640 -0.000 0.000 0.229 7 D C 0.989 177.318 176.300 0.049 0.000 1.061 7 D CA 0.853 54.886 54.000 0.055 0.000 0.875 7 D CB 0.342 41.175 40.800 0.056 0.000 0.904 7 D HN 0.479 nan 8.370 nan 0.000 0.525 8 G N -0.673 108.154 108.800 0.045 0.000 2.176 8 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.232 8 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.232 8 G C 0.361 175.272 174.900 0.018 0.000 0.986 8 G CA 0.116 45.236 45.100 0.034 0.000 0.643 8 G HN 0.419 nan 8.290 nan 0.000 0.522 9 T N 1.673 116.235 114.554 0.015 0.000 2.817 9 T HA 0.375 4.725 4.350 -0.000 0.000 0.295 9 T C 0.432 175.086 174.700 -0.078 0.000 0.958 9 T CA 0.502 62.599 62.100 -0.005 0.000 1.157 9 T CB 1.315 70.196 68.868 0.021 0.000 0.898 9 T HN 0.499 nan 8.240 nan 0.000 0.536 10 Q N 4.050 123.810 119.800 -0.067 0.000 2.295 10 Q HA 0.261 4.601 4.340 -0.000 0.000 0.259 10 Q C -0.825 175.087 176.000 -0.146 0.000 0.976 10 Q CA -0.442 55.290 55.803 -0.118 0.000 0.923 10 Q CB 0.353 29.068 28.738 -0.038 0.000 1.185 10 Q HN 0.478 nan 8.270 nan 0.000 0.410 11 I N 5.021 125.378 120.570 -0.355 0.000 2.378 11 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 11 I C -0.501 175.623 176.117 0.012 0.000 0.992 11 I CA -0.754 60.394 61.300 -0.253 0.000 1.154 11 I CB 0.796 38.409 38.000 -0.646 0.000 1.315 11 I HN 0.704 nan 8.210 nan 0.000 0.448 12 Y N 8.522 128.873 120.300 0.085 0.000 2.309 12 Y HA 0.508 5.058 4.550 -0.000 0.000 0.327 12 Y C -0.685 175.415 175.900 0.333 0.000 1.172 12 Y CA -0.257 57.922 58.100 0.131 0.000 1.280 12 Y CB 0.834 39.334 38.460 0.067 0.000 1.234 12 Y HN 0.430 nan 8.280 nan 0.000 0.512 13 F N 2.495 122.096 119.950 -0.582 0.000 2.668 13 F HA 0.688 5.215 4.527 -0.000 0.000 0.309 13 F C -2.051 173.419 175.800 -0.549 0.000 1.117 13 F CA -1.562 56.246 58.000 -0.321 0.000 0.951 13 F CB 1.354 40.392 39.000 0.063 0.000 1.323 13 F HN 0.283 nan 8.300 nan 0.000 0.451 14 K N 1.086 121.393 120.400 -0.156 0.000 2.207 14 K HA 0.438 4.758 4.320 -0.000 0.000 0.255 14 K C -1.828 174.759 176.600 -0.022 0.000 0.941 14 K CA -0.921 55.208 56.287 -0.265 0.000 0.825 14 K CB 1.931 34.117 32.500 -0.523 0.000 1.119 14 K HN 0.667 nan 8.250 nan 0.000 0.430 15 D N 2.614 123.049 120.400 0.058 0.000 2.421 15 D HA 0.226 4.866 4.640 -0.000 0.000 0.254 15 D C -1.417 175.095 176.300 0.354 0.000 1.238 15 D CA -0.412 53.721 54.000 0.222 0.000 0.919 15 D CB 0.586 41.589 40.800 0.337 0.000 1.152 15 D HN 0.299 nan 8.370 nan 0.000 0.552 16 W N 3.055 124.429 121.300 0.124 0.000 2.573 16 W HA 0.651 5.311 4.660 -0.000 0.000 0.326 16 W C 0.947 177.523 176.519 0.094 0.000 1.049 16 W CA -0.536 56.865 57.345 0.094 0.000 1.220 16 W CB 1.195 30.709 29.460 0.090 0.000 1.373 16 W HN 0.649 nan 8.180 nan 0.000 0.507 17 G N 1.448 110.408 108.800 0.267 0.000 2.693 17 G HA2 0.103 4.063 3.960 -0.000 0.000 0.226 17 G HA3 0.103 4.063 3.960 -0.000 0.000 0.226 17 G C -0.483 174.496 174.900 0.131 0.000 1.354 17 G CA -0.207 44.993 45.100 0.166 0.000 0.873 17 G HN 1.220 nan 8.290 nan 0.000 0.562 18 S N -1.225 114.530 115.700 0.091 0.000 2.618 18 S HA 1.088 5.558 4.470 -0.000 0.000 0.277 18 S C 0.456 175.074 174.600 0.030 0.000 1.138 18 S CA 0.580 58.815 58.200 0.058 0.000 0.844 18 S CB 1.763 64.981 63.200 0.030 0.000 1.127 18 S HN 3.137 nan 8.310 nan 0.000 0.474 19 G N 0.990 109.797 108.800 0.013 0.000 2.362 19 G HA2 0.044 4.004 3.960 -0.000 0.000 0.517 19 G HA3 0.044 4.004 3.960 -0.000 0.000 0.517 19 G C -1.468 173.447 174.900 0.025 0.000 1.256 19 G CA -1.031 44.052 45.100 -0.028 0.000 1.027 19 G HN 0.836 nan 8.290 nan 0.000 0.491 20 K N 1.752 122.170 120.400 0.031 0.000 2.448 20 K HA 0.312 4.632 4.320 -0.000 0.000 0.278 20 K C -2.171 174.534 176.600 0.175 0.000 1.009 20 K CA -0.596 55.755 56.287 0.107 0.000 0.995 20 K CB 0.846 33.434 32.500 0.148 0.000 0.917 20 K HN 0.309 nan 8.250 nan 0.000 0.481 21 P HA 0.139 nan 4.420 nan 0.000 0.284 21 P C -0.869 176.437 177.300 0.010 0.000 1.253 21 P CA -0.453 62.686 63.100 0.064 0.000 0.800 21 P CB 1.034 32.742 31.700 0.012 0.000 0.961 22 V N 4.680 124.576 119.914 -0.030 0.000 2.407 22 V HA 0.348 4.468 4.120 -0.000 0.000 0.291 22 V C 0.120 176.004 176.094 -0.350 0.000 1.018 22 V CA -0.645 61.514 62.300 -0.235 0.000 0.842 22 V CB 1.626 33.283 31.823 -0.276 0.000 0.996 22 V HN 0.470 nan 8.190 nan 0.000 0.426 23 L N 5.481 126.450 121.223 -0.424 0.000 2.287 23 L HA 0.673 5.013 4.340 -0.000 0.000 0.287 23 L C -1.258 175.307 176.870 -0.509 0.000 1.022 23 L CA -0.276 54.375 54.840 -0.315 0.000 0.814 23 L CB 1.040 42.985 42.059 -0.189 0.000 1.217 23 L HN 0.493 nan 8.230 nan 0.000 0.420 24 F N 2.919 122.653 119.950 -0.359 0.000 2.421 24 F HA 0.395 4.922 4.527 -0.000 0.000 0.337 24 F C 0.505 176.038 175.800 -0.445 0.000 1.105 24 F CA -0.315 57.229 58.000 -0.761 0.000 1.049 24 F CB 2.029 40.063 39.000 -1.609 0.000 1.139 24 F HN 0.334 nan 8.300 nan 0.000 0.479 25 S N 2.569 118.221 115.700 -0.080 0.000 2.640 25 S HA 0.366 4.836 4.470 -0.000 0.000 0.320 25 S C -0.636 174.162 174.600 0.330 0.000 1.097 25 S CA -0.787 57.412 58.200 -0.002 0.000 1.092 25 S CB -0.281 62.993 63.200 0.123 0.000 0.988 25 S HN 0.717 nan 8.310 nan 0.000 0.470 26 H N 2.563 121.803 119.070 0.283 0.000 2.581 26 H HA 0.715 5.271 4.556 -0.000 0.000 0.369 26 H C 0.919 176.324 175.328 0.128 0.000 1.351 26 H CA -0.048 56.161 56.048 0.268 0.000 1.434 26 H CB -0.024 29.729 29.762 -0.015 0.000 1.558 26 H HN 0.582 nan 8.280 nan 0.000 0.608 27 G N -1.167 107.851 108.800 0.364 0.000 2.543 27 G HA2 0.154 4.114 3.960 -0.000 0.000 0.290 27 G HA3 0.154 4.114 3.960 -0.000 0.000 0.290 27 G C -1.184 173.866 174.900 0.250 0.000 1.310 27 G CA -1.053 44.220 45.100 0.288 0.000 1.025 27 G HN 0.756 nan 8.290 nan 0.000 0.502 28 W N -0.004 121.311 121.300 0.026 0.000 2.223 28 W HA 0.331 4.991 4.660 -0.000 0.000 0.334 28 W C 1.052 177.578 176.519 0.013 0.000 1.334 28 W CA 0.392 57.730 57.345 -0.011 0.000 1.246 28 W CB -0.093 29.456 29.460 0.149 0.000 1.184 28 W HN 0.519 nan 8.180 nan 0.000 0.563 29 L N 1.934 122.985 121.223 -0.287 0.000 3.704 29 L HA -0.369 3.971 4.340 -0.000 0.000 0.396 29 L C 1.005 177.812 176.870 -0.104 0.000 0.713 29 L CA 0.858 55.544 54.840 -0.258 0.000 2.823 29 L CB -1.699 40.036 42.059 -0.540 0.000 0.891 29 L HN 0.470 nan 8.230 nan 0.000 0.687 30 L N 0.076 121.210 121.223 -0.147 0.000 2.855 30 L HA 0.491 4.831 4.340 -0.000 0.000 0.204 30 L C 0.286 176.843 176.870 -0.523 0.000 1.206 30 L CA 0.222 54.914 54.840 -0.245 0.000 0.942 30 L CB 0.317 42.242 42.059 -0.222 0.000 1.832 30 L HN 0.279 nan 8.230 nan 0.000 0.522 31 D N -2.360 117.625 120.400 -0.692 0.000 2.946 31 D HA 0.223 4.863 4.640 -0.000 0.000 0.337 31 D C 0.214 176.190 176.300 -0.539 0.000 1.332 31 D CA -0.028 53.404 54.000 -0.947 0.000 0.935 31 D CB 0.745 41.323 40.800 -0.370 0.000 1.440 31 D HN 0.400 nan 8.370 nan 0.000 0.540 32 A N -0.377 122.329 122.820 -0.191 0.000 2.076 32 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 32 A C 1.309 178.885 177.584 -0.013 0.000 1.160 32 A CA 2.003 54.074 52.037 0.058 0.000 0.653 32 A CB -0.946 18.141 19.000 0.145 0.000 0.801 32 A HN 0.506 nan 8.150 nan 0.000 0.455 33 D N -0.166 120.173 120.400 -0.102 0.000 2.310 33 D HA -0.152 4.488 4.640 -0.000 0.000 0.212 33 D C 1.923 178.128 176.300 -0.158 0.000 0.965 33 D CA 1.482 55.420 54.000 -0.104 0.000 0.879 33 D CB -0.440 40.305 40.800 -0.091 0.000 0.921 33 D HN 0.805 nan 8.370 nan 0.000 0.510 34 M N -2.442 116.981 119.600 -0.294 0.000 2.446 34 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 34 M C 1.068 177.058 176.300 -0.516 0.000 1.066 34 M CA 1.231 56.259 55.300 -0.454 0.000 1.087 34 M CB -0.401 31.795 32.600 -0.673 0.000 1.406 34 M HN -0.032 nan 8.290 nan 0.000 0.459 35 W N 1.878 123.043 121.300 -0.225 0.000 3.220 35 W HA 0.172 4.832 4.660 -0.000 0.000 0.328 35 W C 2.016 178.351 176.519 -0.307 0.000 1.205 35 W CA 0.029 57.153 57.345 -0.368 0.000 1.773 35 W CB 0.020 29.099 29.460 -0.635 0.000 1.086 35 W HN 0.429 nan 8.180 nan 0.000 0.622 36 E N 0.048 120.225 120.200 -0.037 0.000 2.097 36 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 36 E C 1.180 177.759 176.600 -0.035 0.000 1.000 36 E CA 1.603 57.962 56.400 -0.067 0.000 0.804 36 E CB -1.060 28.545 29.700 -0.157 0.000 0.740 36 E HN 0.382 nan 8.360 nan 0.000 0.454 37 Y N 1.210 121.552 120.300 0.070 0.000 2.263 37 Y HA -0.094 4.456 4.550 -0.000 0.000 0.292 37 Y C 2.579 178.558 175.900 0.131 0.000 1.130 37 Y CA 1.333 59.490 58.100 0.096 0.000 1.179 37 Y CB -0.206 38.277 38.460 0.038 0.000 0.998 37 Y HN 0.021 nan 8.280 nan 0.000 0.532 38 Q N -0.306 119.621 119.800 0.213 0.000 2.119 38 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 38 Q C 2.242 178.355 176.000 0.187 0.000 0.972 38 Q CA 1.606 57.511 55.803 0.171 0.000 0.847 38 Q CB -0.352 28.442 28.738 0.094 0.000 0.903 38 Q HN 0.517 nan 8.270 nan 0.000 0.433 39 M N -0.088 119.545 119.600 0.055 0.000 2.086 39 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 39 M C 2.134 178.670 176.300 0.394 0.000 1.067 39 M CA 1.370 56.782 55.300 0.187 0.000 1.116 39 M CB -0.271 32.351 32.600 0.036 0.000 1.348 39 M HN 0.177 nan 8.290 nan 0.000 0.407 40 E N 0.159 120.592 120.200 0.387 0.000 2.077 40 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 40 E C 1.887 178.640 176.600 0.256 0.000 0.989 40 E CA 1.515 58.086 56.400 0.285 0.000 0.800 40 E CB -0.328 29.481 29.700 0.180 0.000 0.746 40 E HN 0.555 nan 8.360 nan 0.000 0.452 41 Y N 1.068 121.478 120.300 0.183 0.000 2.128 41 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 41 Y C 2.326 178.339 175.900 0.188 0.000 1.154 41 Y CA 1.987 60.189 58.100 0.169 0.000 1.149 41 Y CB -0.256 38.307 38.460 0.171 0.000 0.976 41 Y HN -0.001 nan 8.280 nan 0.000 0.505 42 L N -1.520 119.930 121.223 0.378 0.000 2.131 42 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 42 L C 2.434 179.493 176.870 0.316 0.000 1.087 42 L CA 1.175 56.218 54.840 0.337 0.000 0.767 42 L CB -0.554 41.712 42.059 0.345 0.000 0.917 42 L HN 0.049 nan 8.230 nan 0.000 0.441 43 S N -0.390 115.482 115.700 0.287 0.000 2.453 43 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 43 S C 1.980 176.657 174.600 0.128 0.000 1.005 43 S CA 1.220 59.565 58.200 0.243 0.000 0.949 43 S CB -0.077 63.300 63.200 0.295 0.000 0.774 43 S HN 0.559 nan 8.310 nan 0.000 0.510 44 S N 0.664 116.412 115.700 0.080 0.000 2.593 44 S HA 0.212 4.682 4.470 -0.000 0.000 0.217 44 S C 0.968 175.557 174.600 -0.017 0.000 0.966 44 S CA -0.162 58.043 58.200 0.008 0.000 0.914 44 S CB -0.017 63.171 63.200 -0.020 0.000 0.776 44 S HN 0.318 nan 8.310 nan 0.000 0.523 45 R N 0.208 120.722 120.500 0.024 0.000 2.659 45 R HA 0.383 4.723 4.340 -0.000 0.000 0.418 45 R C 0.917 177.242 176.300 0.042 0.000 1.076 45 R CA 0.280 56.394 56.100 0.022 0.000 1.093 45 R CB 0.655 30.948 30.300 -0.011 0.000 1.400 45 R HN 0.456 nan 8.270 nan 0.000 0.583 46 G N 0.011 108.800 108.800 -0.018 0.000 2.159 46 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.227 46 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.227 46 G C -0.400 174.294 174.900 -0.342 0.000 0.986 46 G CA -0.343 44.641 45.100 -0.194 0.000 0.651 46 G HN 0.255 nan 8.290 nan 0.000 0.523 47 Y N -0.270 120.071 120.300 0.068 0.000 2.487 47 Y HA 0.719 5.269 4.550 -0.000 0.000 0.337 47 Y C 0.719 176.687 175.900 0.112 0.000 1.076 47 Y CA -1.090 57.061 58.100 0.086 0.000 1.115 47 Y CB 1.210 39.734 38.460 0.108 0.000 1.235 47 Y HN 0.156 nan 8.280 nan 0.000 0.468 48 R N 1.513 122.171 120.500 0.263 0.000 2.254 48 R HA 0.441 4.781 4.340 -0.000 0.000 0.318 48 R C -1.051 175.389 176.300 0.235 0.000 1.031 48 R CA -0.332 55.898 56.100 0.217 0.000 0.905 48 R CB 0.566 30.953 30.300 0.146 0.000 1.050 48 R HN 0.857 nan 8.270 nan 0.000 0.456 49 T N 2.266 116.983 114.554 0.271 0.000 2.807 49 T HA 0.585 4.935 4.350 -0.000 0.000 0.279 49 T C -0.205 174.606 174.700 0.184 0.000 0.993 49 T CA -0.797 61.469 62.100 0.277 0.000 0.970 49 T CB 1.230 70.328 68.868 0.382 0.000 0.950 49 T HN 0.382 nan 8.240 nan 0.000 0.441 50 I N 1.908 122.575 120.570 0.162 0.000 2.545 50 I HA 0.758 4.928 4.170 -0.000 0.000 0.292 50 I C -0.233 175.977 176.117 0.156 0.000 1.040 50 I CA -0.907 60.466 61.300 0.121 0.000 1.068 50 I CB 2.172 40.215 38.000 0.072 0.000 1.251 50 I HN 1.057 nan 8.210 nan 0.000 0.424 51 A N 5.434 128.335 122.820 0.137 0.000 2.459 51 A HA 0.834 5.154 4.320 -0.000 0.000 0.296 51 A C -1.110 176.637 177.584 0.271 0.000 1.039 51 A CA -0.503 51.623 52.037 0.148 0.000 0.698 51 A CB 0.851 19.871 19.000 0.035 0.000 1.261 51 A HN 0.591 nan 8.150 nan 0.000 0.405 52 F N 0.109 120.205 119.950 0.244 0.000 2.523 52 F HA 0.810 5.337 4.527 -0.000 0.000 0.329 52 F C -0.694 175.343 175.800 0.394 0.000 1.061 52 F CA -1.326 56.861 58.000 0.313 0.000 0.967 52 F CB 0.994 40.153 39.000 0.266 0.000 1.218 52 F HN 0.328 nan 8.300 nan 0.000 0.480 53 D N 1.954 122.658 120.400 0.507 0.000 2.313 53 D HA 0.190 4.830 4.640 -0.000 0.000 0.239 53 D C -0.035 176.626 176.300 0.601 0.000 1.142 53 D CA -0.254 54.007 54.000 0.434 0.000 0.847 53 D CB 1.144 42.149 40.800 0.341 0.000 1.082 53 D HN 0.623 nan 8.370 nan 0.000 0.480 54 R N 2.177 123.055 120.500 0.630 0.000 2.698 54 R HA -0.008 4.332 4.340 -0.000 0.000 0.266 54 R C 0.385 176.963 176.300 0.463 0.000 1.026 54 R CA -0.526 55.848 56.100 0.458 0.000 1.102 54 R CB 0.620 30.884 30.300 -0.060 0.000 0.978 54 R HN 0.473 nan 8.270 nan 0.000 0.436 55 R N 2.677 123.395 120.500 0.363 0.000 2.523 55 R HA 0.026 4.366 4.340 -0.000 0.000 0.281 55 R C 0.636 177.144 176.300 0.347 0.000 0.969 55 R CA 0.645 56.930 56.100 0.308 0.000 1.093 55 R CB -0.003 30.470 30.300 0.289 0.000 0.917 55 R HN 0.899 nan 8.270 nan 0.000 0.408 56 G N 1.417 110.319 108.800 0.169 0.000 2.176 56 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 56 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 56 G C -0.366 174.304 174.900 -0.384 0.000 0.979 56 G CA 0.149 45.199 45.100 -0.083 0.000 0.641 56 G HN 0.557 nan 8.290 nan 0.000 0.530 57 F N -0.362 119.639 119.950 0.085 0.000 2.593 57 F HA 0.642 5.169 4.527 0.000 0.000 0.320 57 F C 1.382 177.187 175.800 0.007 0.000 1.060 57 F CA 0.337 58.365 58.000 0.047 0.000 0.940 57 F CB 1.403 40.468 39.000 0.109 0.000 1.268 57 F HN 0.790 nan 8.300 nan 0.000 0.475 58 G N 1.889 110.758 108.800 0.114 0.000 2.660 58 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.321 58 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.321 58 G C 0.816 175.686 174.900 -0.049 0.000 1.246 58 G CA 0.719 45.812 45.100 -0.011 0.000 1.000 58 G HN 0.702 nan 8.290 nan 0.000 0.550 59 R N 0.777 121.219 120.500 -0.097 0.000 2.359 59 R HA 0.432 4.772 4.340 -0.000 0.000 0.231 59 R C 0.897 177.195 176.300 -0.004 0.000 0.913 59 R CA 0.447 56.453 56.100 -0.157 0.000 1.075 59 R CB 0.382 30.369 30.300 -0.522 0.000 1.087 59 R HN 0.299 nan 8.270 nan 0.000 0.515 60 S N 0.594 116.345 115.700 0.085 0.000 2.632 60 S HA 0.118 4.588 4.470 -0.000 0.000 0.267 60 S C -0.088 174.547 174.600 0.058 0.000 1.276 60 S CA -0.728 57.540 58.200 0.113 0.000 0.998 60 S CB 0.922 64.231 63.200 0.181 0.000 0.953 60 S HN 0.067 nan 8.310 nan 0.000 0.547 61 D N 1.501 121.928 120.400 0.045 0.000 2.362 61 D HA 0.114 4.754 4.640 -0.000 0.000 0.238 61 D C -0.013 176.311 176.300 0.040 0.000 1.212 61 D CA 0.422 54.441 54.000 0.032 0.000 0.902 61 D CB 0.297 41.113 40.800 0.026 0.000 1.180 61 D HN 0.408 nan 8.370 nan 0.000 0.445 62 Q N 1.110 120.928 119.800 0.031 0.000 2.788 62 Q HA 0.283 4.623 4.340 -0.000 0.000 0.261 62 Q C -2.099 173.943 176.000 0.070 0.000 1.029 62 Q CA -1.501 54.319 55.803 0.028 0.000 0.848 62 Q CB 1.353 30.088 28.738 -0.005 0.000 1.185 62 Q HN 0.247 nan 8.270 nan 0.000 0.482 63 P HA -0.103 nan 4.420 nan 0.000 0.271 63 P C 0.126 177.520 177.300 0.157 0.000 1.218 63 P CA -0.329 62.844 63.100 0.121 0.000 0.780 63 P CB 1.180 32.941 31.700 0.102 0.000 0.901 64 W N 3.241 124.547 121.300 0.010 0.000 2.436 64 W HA -0.080 4.580 4.660 0.000 0.000 0.284 64 W C 0.049 176.573 176.519 0.009 0.000 1.225 64 W CA 1.499 58.847 57.345 0.005 0.000 1.271 64 W CB 0.133 29.592 29.460 -0.001 0.000 1.114 64 W HN 0.395 nan 8.180 nan 0.000 0.559 65 T N -3.278 111.323 114.554 0.078 0.000 2.952 65 T HA 0.541 4.891 4.350 -0.000 0.000 0.286 65 T C 0.877 175.559 174.700 -0.030 0.000 1.024 65 T CA 0.284 62.369 62.100 -0.024 0.000 1.029 65 T CB 1.514 70.426 68.868 0.073 0.000 1.094 65 T HN 0.420 nan 8.240 nan 0.000 0.515 66 G N 1.277 110.031 108.800 -0.076 0.000 2.143 66 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.249 66 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.249 66 G C 0.121 174.917 174.900 -0.172 0.000 0.981 66 G CA -0.229 44.818 45.100 -0.089 0.000 0.665 66 G HN 0.830 nan 8.290 nan 0.000 0.528 67 N N 1.945 120.540 118.700 -0.176 0.000 3.245 67 N HA 0.378 5.118 4.740 -0.000 0.000 0.296 67 N C -0.205 175.010 175.510 -0.492 0.000 1.254 67 N CA 1.048 53.998 53.050 -0.168 0.000 1.190 67 N CB 0.354 38.849 38.487 0.012 0.000 1.460 67 N HN 0.861 nan 8.380 nan 0.000 0.538 68 D N -2.675 117.114 120.400 -1.018 0.000 2.583 68 D HA 0.142 4.782 4.640 -0.000 0.000 0.248 68 D C 0.352 176.017 176.300 -1.059 0.000 1.209 68 D CA -0.730 52.784 54.000 -0.810 0.000 0.848 68 D CB 0.327 40.913 40.800 -0.358 0.000 1.431 68 D HN -0.174 nan 8.370 nan 0.000 0.436 69 Y N 0.176 120.265 120.300 -0.352 0.000 2.293 69 Y HA -0.082 4.468 4.550 -0.000 0.000 0.291 69 Y C 1.568 177.486 175.900 0.030 0.000 1.137 69 Y CA 1.393 59.498 58.100 0.009 0.000 1.202 69 Y CB -0.205 38.395 38.460 0.233 0.000 0.990 69 Y HN 0.445 nan 8.280 nan 0.000 0.537 70 D N -1.079 119.373 120.400 0.086 0.000 2.117 70 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 70 D C 2.112 178.456 176.300 0.074 0.000 0.987 70 D CA 1.890 55.939 54.000 0.082 0.000 0.829 70 D CB -0.482 40.329 40.800 0.018 0.000 0.961 70 D HN 0.261 nan 8.370 nan 0.000 0.460 71 T N 0.710 115.231 114.554 -0.054 0.000 2.777 71 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 71 T C 1.701 176.481 174.700 0.134 0.000 1.040 71 T CA 0.550 62.642 62.100 -0.013 0.000 1.141 71 T CB -0.317 68.483 68.868 -0.114 0.000 0.868 71 T HN 0.025 nan 8.240 nan 0.000 0.444 72 F N 2.051 122.069 119.950 0.114 0.000 2.126 72 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 72 F C 2.709 178.596 175.800 0.145 0.000 1.096 72 F CA 0.259 58.333 58.000 0.122 0.000 1.255 72 F CB -1.491 37.574 39.000 0.109 0.000 0.997 72 F HN 0.165 nan 8.300 nan 0.000 0.479 73 A N -0.079 122.981 122.820 0.400 0.000 1.930 73 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 73 A C 1.963 179.729 177.584 0.303 0.000 1.175 73 A CA 1.897 54.156 52.037 0.370 0.000 0.627 73 A CB -0.785 18.456 19.000 0.401 0.000 0.815 73 A HN 0.265 nan 8.150 nan 0.000 0.443 74 D N 0.218 120.784 120.400 0.278 0.000 2.178 74 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 74 D C 1.261 177.620 176.300 0.097 0.000 0.974 74 D CA 1.113 55.249 54.000 0.227 0.000 0.841 74 D CB -0.352 40.582 40.800 0.223 0.000 0.953 74 D HN 0.361 nan 8.370 nan 0.000 0.478 75 D N 0.433 120.904 120.400 0.117 0.000 2.104 75 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 75 D C 2.274 178.511 176.300 -0.105 0.000 0.994 75 D CA 0.503 54.558 54.000 0.093 0.000 0.830 75 D CB -0.282 40.591 40.800 0.121 0.000 0.959 75 D HN 0.257 nan 8.370 nan 0.000 0.452 76 I N 1.099 121.535 120.570 -0.224 0.000 2.208 76 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 76 I C 2.457 178.290 176.117 -0.475 0.000 1.097 76 I CA 1.053 62.085 61.300 -0.446 0.000 1.363 76 I CB -0.229 37.537 38.000 -0.389 0.000 1.051 76 I HN -0.067 nan 8.210 nan 0.000 0.413 77 A N 0.202 122.834 122.820 -0.314 0.000 1.908 77 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 77 A C 2.265 179.675 177.584 -0.290 0.000 1.181 77 A CA 1.640 53.496 52.037 -0.301 0.000 0.627 77 A CB -0.608 18.050 19.000 -0.570 0.000 0.818 77 A HN 0.491 nan 8.150 nan 0.000 0.445 78 Q N -1.263 118.379 119.800 -0.264 0.000 2.119 78 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 78 Q C 2.104 177.706 176.000 -0.663 0.000 0.972 78 Q CA 1.342 56.959 55.803 -0.311 0.000 0.847 78 Q CB -0.323 28.343 28.738 -0.120 0.000 0.903 78 Q HN 0.595 nan 8.270 nan 0.000 0.433 79 L N 0.843 121.522 121.223 -0.908 0.000 2.017 79 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 79 L C 1.998 178.502 176.870 -0.611 0.000 1.073 79 L CA 1.562 55.744 54.840 -1.097 0.000 0.745 79 L CB -0.381 41.141 42.059 -0.895 0.000 0.894 79 L HN 0.157 nan 8.230 nan 0.000 0.432 80 I N -0.507 119.779 120.570 -0.473 0.000 2.226 80 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 80 I C 2.388 178.369 176.117 -0.228 0.000 1.100 80 I CA 1.007 62.111 61.300 -0.326 0.000 1.374 80 I CB -0.387 37.419 38.000 -0.322 0.000 1.057 80 I HN 0.315 nan 8.210 nan 0.000 0.413 81 E N -0.145 119.927 120.200 -0.214 0.000 2.072 81 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 81 E C 2.007 178.529 176.600 -0.129 0.000 0.985 81 E CA 1.315 57.634 56.400 -0.135 0.000 0.801 81 E CB -0.591 29.049 29.700 -0.101 0.000 0.750 81 E HN 0.564 nan 8.360 nan 0.000 0.452 82 H N 0.772 119.665 119.070 -0.295 0.000 2.319 82 H HA -0.056 4.500 4.556 0.000 0.000 0.297 82 H C 1.853 177.076 175.328 -0.175 0.000 1.097 82 H CA 1.650 57.546 56.048 -0.254 0.000 1.285 82 H CB -0.132 29.369 29.762 -0.434 0.000 1.368 82 H HN 0.034 nan 8.280 nan 0.000 0.495 83 L N -0.473 120.618 121.223 -0.220 0.000 2.592 83 L HA 0.055 4.395 4.340 -0.000 0.000 0.227 83 L C 0.482 177.269 176.870 -0.137 0.000 1.127 83 L CA 0.473 55.201 54.840 -0.187 0.000 0.884 83 L CB 0.084 42.059 42.059 -0.141 0.000 1.065 83 L HN 0.300 nan 8.230 nan 0.000 0.457 84 D N 1.542 121.862 120.400 -0.133 0.000 2.689 84 D HA -0.194 4.446 4.640 -0.000 0.000 0.237 84 D C -0.097 176.160 176.300 -0.071 0.000 1.148 84 D CA 0.569 54.515 54.000 -0.090 0.000 0.656 84 D CB -0.920 39.835 40.800 -0.076 0.000 1.050 84 D HN 0.161 nan 8.370 nan 0.000 0.426 85 L N 0.098 121.270 121.223 -0.085 0.000 2.417 85 L HA 0.307 4.647 4.340 -0.000 0.000 0.268 85 L C 1.214 178.059 176.870 -0.041 0.000 1.158 85 L CA 0.210 55.011 54.840 -0.065 0.000 0.819 85 L CB 0.770 42.774 42.059 -0.092 0.000 1.112 85 L HN -0.050 nan 8.230 nan 0.000 0.458 86 K N 1.297 121.683 120.400 -0.023 0.000 2.477 86 K HA 0.338 4.658 4.320 -0.000 0.000 0.255 86 K C -0.616 175.984 176.600 -0.000 0.000 0.952 86 K CA -0.905 55.377 56.287 -0.008 0.000 0.826 86 K CB 2.004 34.501 32.500 -0.005 0.000 1.331 86 K HN 0.501 nan 8.250 nan 0.000 0.437 87 E N -0.213 119.991 120.200 0.008 0.000 2.360 87 E HA -0.187 4.163 4.350 -0.000 0.000 0.238 87 E C -0.654 175.952 176.600 0.010 0.000 1.186 87 E CA 0.092 56.500 56.400 0.012 0.000 0.719 87 E CB -1.475 28.233 29.700 0.014 0.000 1.236 87 E HN 0.168 nan 8.360 nan 0.000 0.386 88 V N 1.094 121.007 119.914 -0.002 0.000 2.614 88 V HA 0.087 4.207 4.120 -0.000 0.000 0.291 88 V C 0.907 176.986 176.094 -0.025 0.000 1.049 88 V CA 0.325 62.608 62.300 -0.028 0.000 1.038 88 V CB 1.646 33.428 31.823 -0.067 0.000 0.980 88 V HN 0.148 nan 8.190 nan 0.000 0.481 89 T N 6.976 121.498 114.554 -0.053 0.000 2.733 89 T HA 0.509 4.859 4.350 -0.000 0.000 0.294 89 T C -0.169 174.436 174.700 -0.159 0.000 0.956 89 T CA -0.220 61.851 62.100 -0.048 0.000 0.987 89 T CB 0.281 69.136 68.868 -0.021 0.000 0.920 89 T HN 0.348 nan 8.240 nan 0.000 0.470 90 L N 3.890 125.043 121.223 -0.116 0.000 2.305 90 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 90 L C -0.365 176.369 176.870 -0.227 0.000 1.085 90 L CA -0.809 53.925 54.840 -0.176 0.000 0.813 90 L CB 1.022 43.037 42.059 -0.073 0.000 1.157 90 L HN 0.305 nan 8.230 nan 0.000 0.436 91 V N 2.223 121.916 119.914 -0.368 0.000 2.443 91 V HA 0.681 4.801 4.120 -0.000 0.000 0.293 91 V C 0.287 176.268 176.094 -0.189 0.000 1.021 91 V CA -0.502 61.588 62.300 -0.349 0.000 0.848 91 V CB 1.603 33.033 31.823 -0.655 0.000 0.998 91 V HN 0.868 nan 8.190 nan 0.000 0.424 92 G N 3.105 111.913 108.800 0.013 0.000 2.513 92 G HA2 0.683 4.643 3.960 -0.000 0.000 0.317 92 G HA3 0.683 4.643 3.960 -0.000 0.000 0.317 92 G C -1.674 173.417 174.900 0.318 0.000 1.277 92 G CA -0.531 44.669 45.100 0.168 0.000 0.955 92 G HN 0.490 nan 8.290 nan 0.000 0.484 93 F N 3.036 123.165 119.950 0.297 0.000 2.469 93 F HA 0.627 5.154 4.527 -0.000 0.000 0.332 93 F C 0.961 176.775 175.800 0.024 0.000 1.103 93 F CA 0.508 58.571 58.000 0.106 0.000 0.979 93 F CB 2.032 41.014 39.000 -0.030 0.000 1.137 93 F HN 0.874 nan 8.300 nan 0.000 0.463 94 S N 4.688 119.810 115.700 -0.964 0.000 4.112 94 S HA -0.398 4.072 4.470 -0.000 0.000 0.602 94 S C 1.534 175.955 174.600 -0.297 0.000 1.939 94 S CA 2.366 60.144 58.200 -0.702 0.000 4.230 94 S CB -1.506 61.232 63.200 -0.771 0.000 0.245 94 S HN 1.109 nan 8.310 nan 0.000 0.530 95 M N 1.208 120.711 119.600 -0.160 0.000 2.460 95 M HA 0.227 4.707 4.480 -0.000 0.000 0.263 95 M C 1.826 178.204 176.300 0.130 0.000 1.071 95 M CA 2.152 57.489 55.300 0.061 0.000 1.096 95 M CB -0.897 31.829 32.600 0.210 0.000 1.408 95 M HN 0.496 nan 8.290 nan 0.000 0.463 96 G N 0.417 109.236 108.800 0.031 0.000 2.534 96 G HA2 0.071 4.031 3.960 -0.000 0.000 0.217 96 G HA3 0.071 4.031 3.960 -0.000 0.000 0.217 96 G C 1.413 176.350 174.900 0.061 0.000 1.128 96 G CA 0.489 45.629 45.100 0.065 0.000 0.784 96 G HN 0.624 nan 8.290 nan 0.000 0.542 97 G N 0.904 109.686 108.800 -0.031 0.000 2.432 97 G HA2 0.050 4.010 3.960 -0.000 0.000 0.219 97 G HA3 0.050 4.010 3.960 -0.000 0.000 0.219 97 G C 1.686 176.434 174.900 -0.253 0.000 1.135 97 G CA 1.239 46.271 45.100 -0.114 0.000 0.767 97 G HN 0.486 nan 8.290 nan 0.000 0.550 98 G N 1.517 110.107 108.800 -0.350 0.000 2.404 98 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 98 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 98 G C 1.480 176.301 174.900 -0.132 0.000 1.174 98 G CA 1.531 46.122 45.100 -0.848 0.000 0.780 98 G HN 0.541 nan 8.290 nan 0.000 0.537 99 D N 0.967 121.588 120.400 0.368 0.000 2.234 99 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 99 D C 2.561 179.042 176.300 0.302 0.000 0.962 99 D CA 1.280 55.573 54.000 0.488 0.000 0.855 99 D CB -0.823 40.313 40.800 0.559 0.000 0.951 99 D HN 0.425 nan 8.370 nan 0.000 0.500 100 V N -1.184 118.838 119.914 0.181 0.000 2.453 100 V HA 0.060 4.180 4.120 -0.000 0.000 0.247 100 V C 2.552 178.746 176.094 0.167 0.000 1.048 100 V CA 1.274 63.666 62.300 0.154 0.000 1.049 100 V CB -1.168 30.693 31.823 0.064 0.000 0.672 100 V HN 0.244 nan 8.190 nan 0.000 0.457 101 A N 0.991 123.847 122.820 0.059 0.000 1.873 101 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 101 A C 2.374 180.037 177.584 0.131 0.000 1.186 101 A CA 2.022 54.082 52.037 0.038 0.000 0.616 101 A CB -0.646 18.287 19.000 -0.111 0.000 0.823 101 A HN 0.508 nan 8.150 nan 0.000 0.442 102 R N -1.208 119.415 120.500 0.205 0.000 2.115 102 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 102 R C 1.817 178.267 176.300 0.249 0.000 1.111 102 R CA 1.783 58.040 56.100 0.262 0.000 0.976 102 R CB -1.105 29.422 30.300 0.377 0.000 0.870 102 R HN 0.649 nan 8.270 nan 0.000 0.445 103 Y N 0.322 120.732 120.300 0.184 0.000 2.097 103 Y HA -0.158 4.392 4.550 -0.000 0.000 0.282 103 Y C 1.785 177.796 175.900 0.186 0.000 1.152 103 Y CA 2.060 60.281 58.100 0.201 0.000 1.136 103 Y CB -0.360 38.160 38.460 0.099 0.000 0.975 103 Y HN 0.043 nan 8.280 nan 0.000 0.498 104 I N 0.474 121.022 120.570 -0.037 0.000 2.208 104 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 104 I C 2.717 178.759 176.117 -0.125 0.000 1.097 104 I CA 1.346 62.558 61.300 -0.145 0.000 1.363 104 I CB -0.855 37.160 38.000 0.026 0.000 1.051 104 I HN 0.393 nan 8.210 nan 0.000 0.413 105 A N 0.786 123.584 122.820 -0.037 0.000 1.902 105 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 105 A C 2.394 179.923 177.584 -0.092 0.000 1.181 105 A CA 1.600 53.615 52.037 -0.037 0.000 0.623 105 A CB -0.502 18.507 19.000 0.016 0.000 0.818 105 A HN 0.346 nan 8.150 nan 0.000 0.443 106 R N -2.052 118.378 120.500 -0.116 0.000 2.161 106 R HA 0.064 4.404 4.340 -0.000 0.000 0.213 106 R C 1.246 177.256 176.300 -0.484 0.000 1.055 106 R CA 1.132 57.075 56.100 -0.261 0.000 0.996 106 R CB -0.054 30.102 30.300 -0.239 0.000 0.901 106 R HN 0.661 nan 8.270 nan 0.000 0.456 107 H N -1.186 117.706 119.070 -0.296 0.000 3.170 107 H HA 0.253 4.809 4.556 -0.000 0.000 0.264 107 H C 0.850 175.998 175.328 -0.300 0.000 1.113 107 H CA 0.586 56.437 56.048 -0.328 0.000 1.194 107 H CB 1.379 30.842 29.762 -0.499 0.000 1.553 107 H HN 0.311 nan 8.280 nan 0.000 0.538 108 G N 1.188 109.871 108.800 -0.195 0.000 2.760 108 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 108 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 108 G C 0.458 175.286 174.900 -0.120 0.000 1.359 108 G CA 0.061 45.087 45.100 -0.123 0.000 0.861 108 G HN 0.377 nan 8.290 nan 0.000 0.541 109 S N -1.231 114.445 115.700 -0.039 0.000 2.664 109 S HA 0.617 5.087 4.470 -0.000 0.000 0.245 109 S C 1.851 176.469 174.600 0.031 0.000 1.019 109 S CA 0.888 59.096 58.200 0.014 0.000 0.996 109 S CB 0.931 64.145 63.200 0.023 0.000 0.878 109 S HN 2.146 nan 8.310 nan 0.000 0.493 110 A N 2.688 125.521 122.820 0.022 0.000 1.972 110 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 110 A C 2.191 179.797 177.584 0.038 0.000 1.169 110 A CA 0.948 52.999 52.037 0.025 0.000 0.635 110 A CB -0.357 18.654 19.000 0.018 0.000 0.810 110 A HN 0.559 nan 8.150 nan 0.000 0.446 111 R N -1.065 119.475 120.500 0.066 0.000 2.334 111 R HA 0.232 4.572 4.340 -0.000 0.000 0.216 111 R C -0.769 175.570 176.300 0.065 0.000 0.905 111 R CA -0.082 56.056 56.100 0.063 0.000 1.064 111 R CB 0.448 30.794 30.300 0.076 0.000 1.046 111 R HN 0.298 nan 8.270 nan 0.000 0.508 112 V N 0.295 120.257 119.914 0.079 0.000 2.459 112 V HA 0.333 4.453 4.120 -0.000 0.000 0.295 112 V C 0.560 176.683 176.094 0.050 0.000 1.029 112 V CA -0.285 62.061 62.300 0.076 0.000 0.874 112 V CB 1.578 33.474 31.823 0.122 0.000 0.985 112 V HN 0.156 nan 8.190 nan 0.000 0.438 113 A N 3.329 126.171 122.820 0.038 0.000 2.140 113 A HA 0.744 5.064 4.320 -0.000 0.000 0.209 113 A C 0.942 178.550 177.584 0.040 0.000 1.181 113 A CA 0.760 52.812 52.037 0.025 0.000 0.824 113 A CB 0.262 19.266 19.000 0.008 0.000 0.879 113 A HN 1.199 nan 8.150 nan 0.000 0.480 114 G N -1.489 107.362 108.800 0.085 0.000 2.523 114 G HA2 0.513 4.473 3.960 -0.000 0.000 0.291 114 G HA3 0.513 4.473 3.960 -0.000 0.000 0.291 114 G C -2.126 172.881 174.900 0.178 0.000 1.450 114 G CA -0.335 44.881 45.100 0.194 0.000 0.790 114 G HN 0.726 nan 8.290 nan 0.000 0.496 115 L N 0.234 121.572 121.223 0.191 0.000 2.431 115 L HA 0.849 5.189 4.340 -0.000 0.000 0.266 115 L C -1.192 175.598 176.870 -0.133 0.000 0.978 115 L CA -0.787 54.069 54.840 0.027 0.000 0.822 115 L CB 2.314 44.389 42.059 0.027 0.000 1.310 115 L HN 0.508 nan 8.230 nan 0.000 0.409 116 V N 5.982 125.788 119.914 -0.180 0.000 2.531 116 V HA 0.504 4.624 4.120 -0.000 0.000 0.301 116 V C -0.515 175.512 176.094 -0.112 0.000 1.034 116 V CA -0.474 61.674 62.300 -0.253 0.000 0.865 116 V CB 1.716 33.361 31.823 -0.297 0.000 0.995 116 V HN 0.612 nan 8.190 nan 0.000 0.424 117 L N 6.182 127.356 121.223 -0.081 0.000 2.294 117 L HA 0.578 4.918 4.340 -0.000 0.000 0.283 117 L C -0.795 176.100 176.870 0.041 0.000 1.015 117 L CA -0.287 54.542 54.840 -0.018 0.000 0.831 117 L CB 1.318 43.358 42.059 -0.032 0.000 1.217 117 L HN 0.436 nan 8.230 nan 0.000 0.420 118 L N 3.406 124.693 121.223 0.107 0.000 2.280 118 L HA 0.471 4.811 4.340 -0.000 0.000 0.287 118 L C 1.163 178.072 176.870 0.066 0.000 1.023 118 L CA -0.631 54.338 54.840 0.215 0.000 0.819 118 L CB 1.483 43.737 42.059 0.326 0.000 1.212 118 L HN 0.852 nan 8.230 nan 0.000 0.420 119 G N 2.634 111.397 108.800 -0.063 0.000 2.422 119 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.301 119 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.301 119 G C 0.400 175.102 174.900 -0.329 0.000 0.981 119 G CA 0.472 45.229 45.100 -0.572 0.000 0.994 119 G HN 0.869 nan 8.290 nan 0.000 0.514 120 A N -0.908 121.852 122.820 -0.100 0.000 2.302 120 A HA 0.732 5.052 4.320 -0.000 0.000 0.285 120 A C 1.667 179.171 177.584 -0.133 0.000 1.105 120 A CA 0.247 52.199 52.037 -0.142 0.000 0.816 120 A CB 1.070 20.004 19.000 -0.109 0.000 1.067 120 A HN 1.547 nan 8.150 nan 0.000 0.489 121 V N -0.275 119.480 119.914 -0.266 0.000 3.305 121 V HA 0.012 4.132 4.120 -0.000 0.000 0.269 121 V C 1.030 177.044 176.094 -0.132 0.000 1.157 121 V CA 1.209 63.322 62.300 -0.311 0.000 1.157 121 V CB -2.198 29.462 31.823 -0.272 0.000 0.772 121 V HN 0.910 nan 8.190 nan 0.000 0.498 122 T N -0.633 113.806 114.554 -0.191 0.000 2.926 122 T HA 0.270 4.620 4.350 -0.000 0.000 0.307 122 T C -1.142 173.532 174.700 -0.045 0.000 1.059 122 T CA -0.613 61.401 62.100 -0.143 0.000 1.122 122 T CB 0.951 69.683 68.868 -0.227 0.000 0.972 122 T HN 0.356 nan 8.240 nan 0.000 0.545 123 P HA 0.212 nan 4.420 nan 0.000 0.245 123 P C 0.225 177.578 177.300 0.088 0.000 1.203 123 P CA 0.244 63.358 63.100 0.023 0.000 0.792 123 P CB -0.046 31.632 31.700 -0.038 0.000 0.997 124 L N -6.627 114.612 121.223 0.028 0.000 2.724 124 L HA 0.426 4.766 4.340 -0.000 0.000 0.258 124 L C -0.571 176.433 176.870 0.223 0.000 0.967 124 L CA -1.005 53.881 54.840 0.077 0.000 0.891 124 L CB 0.900 42.861 42.059 -0.163 0.000 1.456 124 L HN -0.266 nan 8.230 nan 0.000 0.416 125 F N 0.560 120.578 119.950 0.113 0.000 2.482 125 F HA 0.492 5.019 4.527 0.000 0.000 0.278 125 F C 1.447 177.400 175.800 0.254 0.000 0.969 125 F CA 0.276 58.386 58.000 0.183 0.000 1.223 125 F CB 0.976 40.075 39.000 0.165 0.000 1.140 125 F HN 0.757 nan 8.300 nan 0.000 0.672 126 G N 0.803 109.732 108.800 0.215 0.000 2.562 126 G HA2 0.245 4.205 3.960 -0.000 0.000 0.275 126 G HA3 0.245 4.205 3.960 -0.000 0.000 0.275 126 G C -1.022 173.992 174.900 0.190 0.000 1.196 126 G CA -0.513 44.684 45.100 0.162 0.000 0.908 126 G HN 0.282 nan 8.290 nan 0.000 0.524 127 Q N 0.023 119.912 119.800 0.148 0.000 2.361 127 Q HA 0.186 4.526 4.340 -0.000 0.000 0.276 127 Q C -0.115 175.952 176.000 0.111 0.000 1.022 127 Q CA 0.473 56.356 55.803 0.134 0.000 0.898 127 Q CB 0.686 29.462 28.738 0.062 0.000 1.246 127 Q HN 0.243 nan 8.270 nan 0.000 0.410 128 K N 2.379 122.864 120.400 0.142 0.000 2.433 128 K HA 0.302 4.622 4.320 -0.000 0.000 0.252 128 K C -2.020 174.627 176.600 0.078 0.000 1.015 128 K CA -2.039 54.299 56.287 0.085 0.000 0.860 128 K CB 0.938 33.479 32.500 0.069 0.000 1.359 128 K HN 0.169 nan 8.250 nan 0.000 0.452 129 P HA -0.187 nan 4.420 nan 0.000 0.216 129 P C 0.383 177.710 177.300 0.045 0.000 1.153 129 P CA 1.584 64.703 63.100 0.031 0.000 0.858 129 P CB 0.178 31.888 31.700 0.016 0.000 0.789 130 D N -3.316 117.126 120.400 0.070 0.000 2.388 130 D HA -0.038 4.602 4.640 -0.000 0.000 0.221 130 D C -0.279 176.129 176.300 0.181 0.000 1.133 130 D CA -0.290 53.763 54.000 0.088 0.000 0.831 130 D CB -0.642 40.200 40.800 0.070 0.000 0.962 130 D HN 0.180 nan 8.370 nan 0.000 0.502 131 Y N 0.872 121.169 120.300 -0.006 0.000 2.558 131 Y HA 0.261 4.811 4.550 -0.000 0.000 0.316 131 Y C -2.022 173.880 175.900 0.002 0.000 0.967 131 Y CA -1.963 56.137 58.100 0.000 0.000 1.126 131 Y CB 1.437 39.902 38.460 0.008 0.000 1.155 131 Y HN -0.161 nan 8.280 nan 0.000 0.628 132 P HA -0.199 nan 4.420 nan 0.000 0.225 132 P C 1.028 178.246 177.300 -0.137 0.000 1.148 132 P CA 1.197 64.255 63.100 -0.069 0.000 0.779 132 P CB 0.305 31.969 31.700 -0.060 0.000 0.780 133 Q N 0.139 119.757 119.800 -0.303 0.000 2.436 133 Q HA 0.037 4.377 4.340 -0.000 0.000 0.209 133 Q C 1.087 176.958 176.000 -0.216 0.000 0.965 133 Q CA 0.705 56.324 55.803 -0.307 0.000 0.910 133 Q CB -1.077 27.405 28.738 -0.426 0.000 0.980 133 Q HN 0.044 nan 8.270 nan 0.000 0.491 134 G N 1.276 109.997 108.800 -0.132 0.000 2.684 134 G HA2 0.312 4.272 3.960 -0.000 0.000 0.255 134 G HA3 0.312 4.272 3.960 -0.000 0.000 0.255 134 G C -0.469 174.474 174.900 0.072 0.000 1.219 134 G CA -0.514 44.671 45.100 0.142 0.000 0.901 134 G HN 0.117 nan 8.290 nan 0.000 0.548 135 V N 2.353 122.321 119.914 0.089 0.000 2.521 135 V HA 0.131 4.251 4.120 -0.000 0.000 0.286 135 V C -1.692 174.356 176.094 -0.077 0.000 1.034 135 V CA -0.925 61.333 62.300 -0.070 0.000 1.045 135 V CB 1.110 32.771 31.823 -0.270 0.000 0.974 135 V HN 0.491 nan 8.190 nan 0.000 0.480 136 P HA 0.085 nan 4.420 nan 0.000 0.265 136 P C 0.977 178.204 177.300 -0.121 0.000 1.193 136 P CA 0.125 63.166 63.100 -0.098 0.000 0.765 136 P CB 0.482 32.115 31.700 -0.112 0.000 0.823 137 L N 2.270 123.491 121.223 -0.003 0.000 2.265 137 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 137 L C 1.952 178.817 176.870 -0.009 0.000 1.117 137 L CA 1.405 56.296 54.840 0.085 0.000 0.782 137 L CB -0.715 41.380 42.059 0.060 0.000 0.914 137 L HN 0.521 nan 8.230 nan 0.000 0.441 138 D N 0.008 120.364 120.400 -0.074 0.000 2.312 138 D HA -0.121 4.519 4.640 -0.000 0.000 0.211 138 D C 1.955 178.163 176.300 -0.153 0.000 0.964 138 D CA 0.817 54.770 54.000 -0.078 0.000 0.877 138 D CB -0.084 40.683 40.800 -0.055 0.000 0.924 138 D HN 0.200 nan 8.370 nan 0.000 0.515 139 V N 0.256 119.977 119.914 -0.322 0.000 2.295 139 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 139 V C 2.255 177.919 176.094 -0.717 0.000 1.049 139 V CA 1.465 63.445 62.300 -0.533 0.000 1.024 139 V CB -0.761 30.573 31.823 -0.814 0.000 0.648 139 V HN 0.066 nan 8.190 nan 0.000 0.447 140 F N 0.710 120.379 119.950 -0.468 0.000 2.259 140 F HA 0.055 4.582 4.527 -0.000 0.000 0.298 140 F C 2.421 178.117 175.800 -0.174 0.000 1.088 140 F CA 0.881 58.595 58.000 -0.476 0.000 1.358 140 F CB -1.223 37.557 39.000 -0.368 0.000 1.040 140 F HN 0.074 nan 8.300 nan 0.000 0.505 141 A N 0.576 123.415 122.820 0.032 0.000 1.940 141 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 141 A C 2.344 179.976 177.584 0.079 0.000 1.176 141 A CA 1.682 53.744 52.037 0.042 0.000 0.631 141 A CB -0.648 18.361 19.000 0.015 0.000 0.814 141 A HN 0.332 nan 8.150 nan 0.000 0.446 142 R N -1.830 118.718 120.500 0.081 0.000 2.090 142 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 142 R C 1.836 178.345 176.300 0.348 0.000 1.110 142 R CA 1.142 57.346 56.100 0.173 0.000 0.973 142 R CB -0.429 29.964 30.300 0.155 0.000 0.869 142 R HN 0.483 nan 8.270 nan 0.000 0.440 143 F N 1.900 121.934 119.950 0.141 0.000 2.065 143 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 143 F C 2.183 177.946 175.800 -0.062 0.000 1.112 143 F CA 1.320 59.395 58.000 0.125 0.000 1.212 143 F CB -0.688 38.427 39.000 0.193 0.000 0.975 143 F HN -0.066 nan 8.300 nan 0.000 0.476 144 K N -0.705 119.813 120.400 0.197 0.000 2.032 144 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 144 K C 1.983 178.609 176.600 0.044 0.000 1.048 144 K CA 1.988 58.316 56.287 0.068 0.000 0.927 144 K CB -0.715 31.814 32.500 0.049 0.000 0.712 144 K HN 0.199 nan 8.250 nan 0.000 0.441 145 T N 1.581 116.183 114.554 0.079 0.000 2.665 145 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 145 T C 1.648 176.391 174.700 0.072 0.000 1.035 145 T CA 1.396 63.538 62.100 0.072 0.000 1.151 145 T CB -0.129 68.790 68.868 0.085 0.000 0.862 145 T HN 0.215 nan 8.240 nan 0.000 0.438 146 E N 0.948 121.210 120.200 0.104 0.000 2.107 146 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 146 E C 2.348 178.968 176.600 0.032 0.000 0.982 146 E CA 0.574 57.051 56.400 0.129 0.000 0.809 146 E CB -0.485 29.400 29.700 0.307 0.000 0.756 146 E HN 0.460 nan 8.360 nan 0.000 0.459 147 L N 0.324 121.468 121.223 -0.133 0.000 2.083 147 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 147 L C 2.326 179.164 176.870 -0.052 0.000 1.083 147 L CA 0.773 55.504 54.840 -0.183 0.000 0.752 147 L CB -0.305 41.597 42.059 -0.262 0.000 0.899 147 L HN 0.073 nan 8.230 nan 0.000 0.433 148 L N -0.861 120.352 121.223 -0.016 0.000 2.610 148 L HA -0.088 4.252 4.340 -0.000 0.000 0.232 148 L C 2.133 179.017 176.870 0.022 0.000 1.149 148 L CA 0.619 55.465 54.840 0.009 0.000 0.872 148 L CB -0.199 41.872 42.059 0.020 0.000 0.992 148 L HN 0.218 nan 8.230 nan 0.000 0.447 149 K N -0.762 119.656 120.400 0.030 0.000 2.225 149 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 149 K C 0.133 176.757 176.600 0.039 0.000 1.047 149 K CA 0.439 56.749 56.287 0.039 0.000 0.970 149 K CB 0.524 33.057 32.500 0.055 0.000 0.939 149 K HN -0.064 nan 8.250 nan 0.000 0.472 150 D N 0.118 120.548 120.400 0.050 0.000 2.584 150 D HA 0.044 4.684 4.640 -0.000 0.000 0.238 150 D C 0.295 176.638 176.300 0.072 0.000 1.302 150 D CA -0.148 53.885 54.000 0.054 0.000 0.884 150 D CB 0.529 41.368 40.800 0.065 0.000 1.456 150 D HN 0.124 nan 8.370 nan 0.000 0.528 151 R N 1.760 122.278 120.500 0.030 0.000 2.148 151 R HA 0.065 4.405 4.340 -0.000 0.000 0.227 151 R C 1.564 177.896 176.300 0.053 0.000 1.103 151 R CA 1.345 57.456 56.100 0.018 0.000 0.983 151 R CB -0.108 30.158 30.300 -0.056 0.000 0.874 151 R HN 0.143 nan 8.270 nan 0.000 0.451 152 A N 1.220 124.058 122.820 0.030 0.000 1.877 152 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 152 A C 2.195 179.804 177.584 0.042 0.000 1.186 152 A CA 1.612 53.660 52.037 0.019 0.000 0.620 152 A CB -0.533 18.471 19.000 0.006 0.000 0.822 152 A HN 0.437 nan 8.150 nan 0.000 0.443 153 Q N -1.394 118.444 119.800 0.063 0.000 2.172 153 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 153 Q C 1.623 177.673 176.000 0.082 0.000 0.964 153 Q CA 1.509 57.349 55.803 0.061 0.000 0.855 153 Q CB -0.565 28.209 28.738 0.060 0.000 0.918 153 Q HN 0.630 nan 8.270 nan 0.000 0.444 154 F N 0.020 119.959 119.950 -0.017 0.000 2.095 154 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 154 F C 1.634 177.409 175.800 -0.042 0.000 1.104 154 F CA 1.655 59.638 58.000 -0.027 0.000 1.232 154 F CB -0.157 38.806 39.000 -0.063 0.000 0.987 154 F HN 0.104 nan 8.300 nan 0.000 0.475 155 I N -0.444 120.205 120.570 0.131 0.000 2.163 155 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 155 I C 2.458 178.572 176.117 -0.005 0.000 1.085 155 I CA 1.551 62.853 61.300 0.003 0.000 1.347 155 I CB -0.786 37.186 38.000 -0.047 0.000 1.044 155 I HN 0.086 nan 8.210 nan 0.000 0.408 156 S N 0.405 116.104 115.700 -0.001 0.000 2.359 156 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 156 S C 1.618 176.217 174.600 -0.001 0.000 1.035 156 S CA 1.564 59.767 58.200 0.004 0.000 1.018 156 S CB -0.362 62.842 63.200 0.007 0.000 0.876 156 S HN 0.440 nan 8.310 nan 0.000 0.448 157 D N 0.374 120.750 120.400 -0.039 0.000 2.219 157 D HA 0.001 4.641 4.640 -0.000 0.000 0.205 157 D C 1.427 177.689 176.300 -0.063 0.000 0.970 157 D CA 0.519 54.482 54.000 -0.062 0.000 0.851 157 D CB -0.295 40.442 40.800 -0.106 0.000 0.943 157 D HN 0.391 nan 8.370 nan 0.000 0.488 158 F N 1.240 121.017 119.950 -0.288 0.000 2.293 158 F HA -0.131 4.396 4.527 0.000 0.000 0.300 158 F C 1.950 177.710 175.800 -0.067 0.000 1.086 158 F CA 0.530 58.378 58.000 -0.254 0.000 1.375 158 F CB 0.166 38.965 39.000 -0.336 0.000 1.045 158 F HN -0.149 nan 8.300 nan 0.000 0.516 159 N N 0.916 119.635 118.700 0.032 0.000 2.061 159 N HA -0.236 4.504 4.740 -0.000 0.000 0.193 159 N C 2.009 177.603 175.510 0.141 0.000 1.030 159 N CA 1.517 54.631 53.050 0.106 0.000 0.856 159 N CB -0.741 37.850 38.487 0.172 0.000 1.023 159 N HN 0.411 nan 8.380 nan 0.000 0.424 160 A N 1.755 124.611 122.820 0.059 0.000 1.851 160 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 160 A C -0.292 177.306 177.584 0.023 0.000 1.195 160 A CA 1.827 53.899 52.037 0.058 0.000 0.622 160 A CB -1.609 17.405 19.000 0.023 0.000 0.831 160 A HN 0.295 nan 8.150 nan 0.000 0.444 161 P HA -0.098 nan 4.420 nan 0.000 0.222 161 P C 1.515 178.729 177.300 -0.144 0.000 1.153 161 P CA 0.842 63.882 63.100 -0.099 0.000 0.798 161 P CB -0.195 31.419 31.700 -0.143 0.000 0.796 162 F N 0.204 119.893 119.950 -0.434 0.000 2.102 162 F HA -0.189 4.338 4.527 0.000 0.000 0.298 162 F C 1.807 177.437 175.800 -0.283 0.000 1.105 162 F CA 1.660 59.383 58.000 -0.461 0.000 1.239 162 F CB -0.498 38.106 39.000 -0.661 0.000 0.991 162 F HN -0.232 nan 8.300 nan 0.000 0.474 163 Y N 0.185 120.536 120.300 0.086 0.000 2.466 163 Y HA 0.300 4.850 4.550 -0.000 0.000 0.272 163 Y C 1.757 177.660 175.900 0.004 0.000 1.169 163 Y CA 0.149 58.263 58.100 0.023 0.000 1.285 163 Y CB -0.127 38.393 38.460 0.101 0.000 1.078 163 Y HN 0.194 nan 8.280 nan 0.000 0.523 164 G N 0.573 109.439 108.800 0.111 0.000 2.176 164 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 164 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 164 G C 1.010 175.959 174.900 0.082 0.000 1.024 164 G CA 0.626 45.772 45.100 0.077 0.000 0.755 164 G HN 0.480 nan 8.290 nan 0.000 0.507 165 I N 0.893 121.524 120.570 0.101 0.000 2.361 165 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 165 I C 2.454 178.598 176.117 0.044 0.000 1.133 165 I CA 1.575 62.917 61.300 0.071 0.000 1.413 165 I CB -0.289 37.759 38.000 0.081 0.000 1.073 165 I HN 0.486 nan 8.210 nan 0.000 0.424 166 N N 0.802 119.526 118.700 0.040 0.000 2.521 166 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 166 N C 0.889 176.414 175.510 0.026 0.000 1.146 166 N CA 0.761 53.828 53.050 0.027 0.000 0.893 166 N CB -0.053 38.447 38.487 0.022 0.000 0.975 166 N HN 0.248 nan 8.380 nan 0.000 0.451 167 K N -0.623 119.795 120.400 0.031 0.000 2.592 167 K HA 0.291 4.611 4.320 -0.000 0.000 0.203 167 K C 0.597 177.214 176.600 0.028 0.000 1.070 167 K CA 0.160 56.464 56.287 0.029 0.000 1.062 167 K CB 0.641 33.160 32.500 0.032 0.000 0.814 167 K HN 0.284 nan 8.250 nan 0.000 0.502 168 G N 0.899 109.715 108.800 0.025 0.000 2.194 168 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.236 168 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.236 168 G C 0.068 174.979 174.900 0.017 0.000 0.987 168 G CA -0.333 44.777 45.100 0.018 0.000 0.635 168 G HN 0.216 nan 8.290 nan 0.000 0.520 169 Q N 0.131 119.950 119.800 0.033 0.000 2.392 169 Q HA 0.487 4.827 4.340 -0.000 0.000 0.262 169 Q C 0.192 176.197 176.000 0.008 0.000 1.003 169 Q CA 0.052 55.875 55.803 0.032 0.000 0.888 169 Q CB 1.941 30.724 28.738 0.075 0.000 1.260 169 Q HN 0.331 nan 8.270 nan 0.000 0.435 170 V N 2.632 122.533 119.914 -0.022 0.000 2.357 170 V HA 0.391 4.511 4.120 -0.000 0.000 0.284 170 V C -0.264 175.780 176.094 -0.083 0.000 1.018 170 V CA -0.573 61.700 62.300 -0.046 0.000 0.841 170 V CB 1.747 33.539 31.823 -0.051 0.000 0.991 170 V HN 0.460 nan 8.190 nan 0.000 0.437 171 V N 4.017 123.869 119.914 -0.104 0.000 2.623 171 V HA 0.455 4.575 4.120 -0.000 0.000 0.304 171 V C 0.302 176.301 176.094 -0.158 0.000 1.054 171 V CA -0.643 61.542 62.300 -0.192 0.000 0.882 171 V CB 2.440 34.051 31.823 -0.354 0.000 1.002 171 V HN 0.963 nan 8.190 nan 0.000 0.424 172 S N 3.034 118.642 115.700 -0.154 0.000 2.576 172 S HA 0.072 4.542 4.470 -0.000 0.000 0.272 172 S C 0.940 175.482 174.600 -0.097 0.000 1.352 172 S CA 0.214 58.350 58.200 -0.106 0.000 1.021 172 S CB 1.096 64.241 63.200 -0.092 0.000 0.887 172 S HN 0.746 nan 8.310 nan 0.000 0.542 173 Q N 2.201 121.964 119.800 -0.061 0.000 2.170 173 Q HA 0.041 4.381 4.340 -0.000 0.000 0.203 173 Q C 2.028 178.002 176.000 -0.045 0.000 0.976 173 Q CA 2.165 57.941 55.803 -0.044 0.000 0.858 173 Q CB -1.235 27.486 28.738 -0.029 0.000 0.907 173 Q HN 0.970 nan 8.270 nan 0.000 0.433 174 G N -0.489 108.282 108.800 -0.048 0.000 2.446 174 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 174 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 174 G C 1.452 176.324 174.900 -0.047 0.000 1.168 174 G CA 1.050 46.127 45.100 -0.038 0.000 0.771 174 G HN 0.314 nan 8.290 nan 0.000 0.551 175 V N 0.604 120.467 119.914 -0.084 0.000 2.343 175 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 175 V C 2.923 178.970 176.094 -0.079 0.000 1.051 175 V CA 2.260 64.493 62.300 -0.112 0.000 1.036 175 V CB -0.543 31.135 31.823 -0.242 0.000 0.654 175 V HN 0.456 nan 8.190 nan 0.000 0.451 176 Q N -0.692 119.062 119.800 -0.076 0.000 2.124 176 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 176 Q C 2.328 178.335 176.000 0.011 0.000 0.977 176 Q CA 1.977 57.784 55.803 0.008 0.000 0.850 176 Q CB -0.359 28.384 28.738 0.009 0.000 0.901 176 Q HN 0.597 nan 8.270 nan 0.000 0.429 177 T N 0.801 115.349 114.554 -0.011 0.000 2.777 177 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 177 T C 1.765 176.456 174.700 -0.016 0.000 1.040 177 T CA 1.328 63.421 62.100 -0.012 0.000 1.141 177 T CB -0.144 68.715 68.868 -0.016 0.000 0.868 177 T HN 0.321 nan 8.240 nan 0.000 0.444 178 Q N 0.284 120.074 119.800 -0.016 0.000 2.124 178 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 178 Q C 2.214 178.198 176.000 -0.026 0.000 0.977 178 Q CA 1.553 57.344 55.803 -0.020 0.000 0.850 178 Q CB -0.208 28.522 28.738 -0.013 0.000 0.901 178 Q HN 0.433 nan 8.270 nan 0.000 0.429 179 T N 1.544 116.094 114.554 -0.006 0.000 2.684 179 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 179 T C 1.687 176.353 174.700 -0.056 0.000 1.036 179 T CA 1.318 63.407 62.100 -0.019 0.000 1.148 179 T CB -0.315 68.591 68.868 0.062 0.000 0.863 179 T HN 0.244 nan 8.240 nan 0.000 0.436 180 L N 1.169 122.371 121.223 -0.034 0.000 2.056 180 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 180 L C 2.583 179.423 176.870 -0.051 0.000 1.078 180 L CA 1.831 56.645 54.840 -0.043 0.000 0.749 180 L CB -0.897 41.148 42.059 -0.022 0.000 0.901 180 L HN 0.275 nan 8.230 nan 0.000 0.433 181 Q N -0.448 119.325 119.800 -0.044 0.000 2.061 181 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 181 Q C 2.256 178.220 176.000 -0.061 0.000 0.984 181 Q CA 2.552 58.326 55.803 -0.047 0.000 0.846 181 Q CB -0.273 28.441 28.738 -0.041 0.000 0.902 181 Q HN 0.650 nan 8.270 nan 0.000 0.421 182 I N 0.672 121.200 120.570 -0.071 0.000 2.179 182 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 182 I C 2.473 178.541 176.117 -0.081 0.000 1.088 182 I CA 0.982 62.231 61.300 -0.085 0.000 1.357 182 I CB -0.433 37.503 38.000 -0.107 0.000 1.051 182 I HN 0.316 nan 8.210 nan 0.000 0.409 183 A N 0.731 123.496 122.820 -0.092 0.000 1.940 183 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 183 A C 2.259 179.787 177.584 -0.093 0.000 1.176 183 A CA 1.394 53.371 52.037 -0.100 0.000 0.631 183 A CB -0.836 18.074 19.000 -0.150 0.000 0.814 183 A HN 0.419 nan 8.150 nan 0.000 0.446 184 L N -0.529 120.646 121.223 -0.081 0.000 2.362 184 L HA -0.090 4.250 4.340 -0.000 0.000 0.219 184 L C 2.205 179.029 176.870 -0.077 0.000 1.134 184 L CA 0.366 55.161 54.840 -0.075 0.000 0.807 184 L CB -0.395 41.630 42.059 -0.057 0.000 0.927 184 L HN 0.387 nan 8.230 nan 0.000 0.447 185 L N -0.198 120.980 121.223 -0.076 0.000 2.131 185 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 185 L C 1.648 178.458 176.870 -0.100 0.000 1.092 185 L CA 0.074 54.868 54.840 -0.077 0.000 0.759 185 L CB -0.631 41.385 42.059 -0.073 0.000 0.903 185 L HN 0.206 nan 8.230 nan 0.000 0.435 186 A N -0.153 122.589 122.820 -0.130 0.000 2.386 186 A HA 0.208 4.528 4.320 -0.000 0.000 0.246 186 A C 0.532 177.950 177.584 -0.276 0.000 1.089 186 A CA -0.016 51.855 52.037 -0.277 0.000 0.790 186 A CB 0.328 19.088 19.000 -0.400 0.000 1.042 186 A HN 0.148 nan 8.150 nan 0.000 0.497 187 S N -0.070 115.408 115.700 -0.369 0.000 2.548 187 S HA 0.203 4.673 4.470 -0.000 0.000 0.277 187 S C 1.093 175.571 174.600 -0.204 0.000 1.315 187 S CA -0.333 57.731 58.200 -0.227 0.000 1.050 187 S CB 0.236 63.322 63.200 -0.189 0.000 0.918 187 S HN 1.053 nan 8.310 nan 0.000 0.497 188 L N 5.200 126.363 121.223 -0.101 0.000 2.042 188 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 188 L C 2.279 179.122 176.870 -0.046 0.000 1.076 188 L CA 2.265 57.068 54.840 -0.062 0.000 0.749 188 L CB -0.870 41.179 42.059 -0.016 0.000 0.893 188 L HN 0.806 nan 8.230 nan 0.000 0.432 189 K N 0.247 120.629 120.400 -0.029 0.000 2.026 189 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 189 K C 2.009 178.544 176.600 -0.109 0.000 1.048 189 K CA 1.917 58.158 56.287 -0.077 0.000 0.929 189 K CB -0.855 31.610 32.500 -0.059 0.000 0.713 189 K HN 0.416 nan 8.250 nan 0.000 0.439 190 A N -0.169 122.584 122.820 -0.113 0.000 1.902 190 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 190 A C 2.295 179.941 177.584 0.105 0.000 1.181 190 A CA 2.311 54.313 52.037 -0.059 0.000 0.623 190 A CB -1.216 17.627 19.000 -0.261 0.000 0.818 190 A HN 0.488 nan 8.150 nan 0.000 0.443 191 T N -0.435 114.132 114.554 0.023 0.000 2.746 191 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 191 T C 1.864 176.824 174.700 0.434 0.000 1.039 191 T CA 1.698 63.993 62.100 0.325 0.000 1.142 191 T CB -0.363 68.535 68.868 0.049 0.000 0.866 191 T HN 0.168 nan 8.240 nan 0.000 0.444 192 V N 1.590 121.598 119.914 0.157 0.000 2.379 192 V HA -0.104 4.016 4.120 -0.000 0.000 0.245 192 V C 2.330 178.412 176.094 -0.020 0.000 1.044 192 V CA 1.507 63.849 62.300 0.070 0.000 1.036 192 V CB -0.522 31.301 31.823 -0.001 0.000 0.664 192 V HN 0.352 nan 8.190 nan 0.000 0.453 193 D N -0.441 119.936 120.400 -0.038 0.000 2.149 193 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 193 D C 2.128 178.374 176.300 -0.090 0.000 0.990 193 D CA 1.474 55.417 54.000 -0.096 0.000 0.839 193 D CB -0.396 40.337 40.800 -0.112 0.000 0.948 193 D HN 0.429 nan 8.370 nan 0.000 0.460 194 C N -0.113 119.214 119.300 0.044 0.000 2.422 194 C HA -0.057 4.403 4.460 -0.000 0.000 0.279 194 C C 2.838 177.369 174.990 -0.766 0.000 1.305 194 C CA 0.094 59.095 59.018 -0.029 0.000 1.757 194 C CB -0.732 27.244 27.740 0.392 0.000 1.962 194 C HN 0.183 nan 8.230 nan 0.000 0.499 195 V N 0.725 120.134 119.914 -0.843 0.000 2.295 195 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 195 V C 2.485 177.959 176.094 -1.034 0.000 1.049 195 V CA 2.625 64.103 62.300 -1.370 0.000 1.024 195 V CB -1.277 30.236 31.823 -0.516 0.000 0.648 195 V HN 0.578 nan 8.190 nan 0.000 0.447 196 T N 0.522 114.756 114.554 -0.533 0.000 2.684 196 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 196 T C 2.079 176.584 174.700 -0.326 0.000 1.036 196 T CA 1.773 63.658 62.100 -0.358 0.000 1.148 196 T CB -0.514 68.220 68.868 -0.223 0.000 0.863 196 T HN 0.584 nan 8.240 nan 0.000 0.436 197 A N 2.187 124.839 122.820 -0.278 0.000 1.865 197 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 197 A C 2.048 179.755 177.584 0.205 0.000 1.191 197 A CA 1.974 53.994 52.037 -0.029 0.000 0.623 197 A CB -0.975 17.994 19.000 -0.052 0.000 0.826 197 A HN 0.656 nan 8.150 nan 0.000 0.444 198 F N -0.596 119.472 119.950 0.197 0.000 2.456 198 F HA 0.388 4.915 4.527 0.000 0.000 0.298 198 F C 2.132 177.932 175.800 0.000 0.000 1.104 198 F CA 0.174 58.342 58.000 0.280 0.000 1.435 198 F CB -1.045 38.120 39.000 0.276 0.000 1.078 198 F HN 0.178 nan 8.300 nan 0.000 0.546 199 A N 0.632 123.250 122.820 -0.335 0.000 1.929 199 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 199 A C 1.968 179.384 177.584 -0.280 0.000 1.176 199 A CA 1.482 53.082 52.037 -0.728 0.000 0.628 199 A CB -0.506 17.813 19.000 -1.135 0.000 0.816 199 A HN 0.553 nan 8.150 nan 0.000 0.444 200 E N -1.097 119.000 120.200 -0.171 0.000 2.601 200 E HA 0.088 4.438 4.350 -0.000 0.000 0.219 200 E C -0.548 175.974 176.600 -0.130 0.000 0.964 200 E CA -0.129 56.198 56.400 -0.122 0.000 1.050 200 E CB 0.610 30.235 29.700 -0.126 0.000 1.068 200 E HN 0.309 nan 8.360 nan 0.000 0.496 201 T N 1.832 116.300 114.554 -0.144 0.000 2.794 201 T HA 0.097 4.447 4.350 -0.000 0.000 0.296 201 T C -0.406 173.948 174.700 -0.576 0.000 0.949 201 T CA -0.213 61.658 62.100 -0.380 0.000 1.101 201 T CB 1.034 69.609 68.868 -0.488 0.000 0.905 201 T HN -0.075 nan 8.240 nan 0.000 0.516 202 D N 2.127 122.204 120.400 -0.537 0.000 2.359 202 D HA 0.223 4.863 4.640 -0.000 0.000 0.230 202 D C -0.251 175.745 176.300 -0.507 0.000 1.118 202 D CA -0.795 52.959 54.000 -0.410 0.000 0.844 202 D CB 0.395 41.050 40.800 -0.241 0.000 1.059 202 D HN 0.402 nan 8.370 nan 0.000 0.493 203 F N 2.267 122.128 119.950 -0.148 0.000 2.660 203 F HA 0.274 4.801 4.527 -0.000 0.000 0.302 203 F C 2.171 177.903 175.800 -0.114 0.000 1.103 203 F CA -0.337 57.580 58.000 -0.138 0.000 1.340 203 F CB 0.185 39.091 39.000 -0.156 0.000 1.048 203 F HN 0.217 nan 8.300 nan 0.000 0.551 204 R N 0.672 121.165 120.500 -0.012 0.000 2.081 204 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 204 R C -0.478 175.811 176.300 -0.019 0.000 1.131 204 R CA 1.461 57.541 56.100 -0.032 0.000 0.960 204 R CB -1.604 28.646 30.300 -0.084 0.000 0.856 204 R HN 0.216 nan 8.270 nan 0.000 0.436 205 P HA -0.124 nan 4.420 nan 0.000 0.216 205 P C 0.175 177.474 177.300 -0.001 0.000 1.150 205 P CA 1.369 64.454 63.100 -0.025 0.000 0.837 205 P CB 0.006 31.680 31.700 -0.044 0.000 0.786 206 D N -1.330 119.089 120.400 0.030 0.000 2.123 206 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 206 D C 1.913 178.234 176.300 0.035 0.000 0.992 206 D CA 1.142 55.176 54.000 0.056 0.000 0.833 206 D CB -0.652 40.235 40.800 0.144 0.000 0.954 206 D HN 0.051 nan 8.370 nan 0.000 0.455 207 M N 0.486 120.104 119.600 0.031 0.000 2.149 207 M HA -0.061 4.419 4.480 -0.000 0.000 0.261 207 M C 2.226 178.531 176.300 0.008 0.000 1.064 207 M CA 1.063 56.371 55.300 0.014 0.000 1.102 207 M CB -1.098 31.505 32.600 0.005 0.000 1.369 207 M HN 0.058 nan 8.290 nan 0.000 0.408 208 A N -0.017 122.805 122.820 0.003 0.000 2.119 208 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 208 A C 2.099 179.682 177.584 -0.001 0.000 1.153 208 A CA 1.134 53.171 52.037 -0.001 0.000 0.692 208 A CB -0.388 18.608 19.000 -0.006 0.000 0.799 208 A HN 0.509 nan 8.150 nan 0.000 0.458 209 K N -0.618 119.782 120.400 -0.000 0.000 2.374 209 K HA 0.299 4.619 4.320 -0.000 0.000 0.196 209 K C -0.473 176.128 176.600 0.001 0.000 1.023 209 K CA -0.075 56.209 56.287 -0.005 0.000 1.103 209 K CB 0.332 32.825 32.500 -0.013 0.000 0.848 209 K HN 0.430 nan 8.250 nan 0.000 0.528 210 I N 3.541 124.117 120.570 0.010 0.000 2.329 210 I HA -0.035 4.135 4.170 -0.000 0.000 0.295 210 I C 0.007 176.137 176.117 0.021 0.000 1.109 210 I CA -0.032 61.279 61.300 0.018 0.000 1.297 210 I CB 0.379 38.392 38.000 0.021 0.000 1.433 210 I HN 0.118 nan 8.210 nan 0.000 0.509 211 D N 6.293 126.706 120.400 0.022 0.000 2.670 211 D HA 0.161 4.801 4.640 -0.000 0.000 0.255 211 D C -0.145 176.174 176.300 0.031 0.000 1.286 211 D CA -0.186 53.827 54.000 0.022 0.000 0.830 211 D CB 0.112 40.919 40.800 0.013 0.000 1.065 211 D HN 0.220 nan 8.370 nan 0.000 0.486 212 V N -4.292 115.649 119.914 0.046 0.000 3.001 212 V HA 0.738 4.858 4.120 -0.000 0.000 0.314 212 V C -2.866 173.281 176.094 0.089 0.000 1.099 212 V CA -2.667 59.669 62.300 0.060 0.000 0.989 212 V CB 1.498 33.362 31.823 0.069 0.000 1.040 212 V HN -0.276 nan 8.190 nan 0.000 0.434 213 P HA 0.282 nan 4.420 nan 0.000 0.262 213 P C -0.423 177.061 177.300 0.307 0.000 1.182 213 P CA 0.713 63.919 63.100 0.177 0.000 0.761 213 P CB 0.228 31.992 31.700 0.108 0.000 0.795 214 T N 3.510 118.210 114.554 0.242 0.000 2.886 214 T HA 0.521 4.871 4.350 -0.000 0.000 0.292 214 T C -1.030 173.657 174.700 -0.022 0.000 1.012 214 T CA -0.413 61.745 62.100 0.096 0.000 0.982 214 T CB 0.988 69.879 68.868 0.039 0.000 1.018 214 T HN 0.138 nan 8.240 nan 0.000 0.451 215 L N 4.141 125.171 121.223 -0.323 0.000 2.349 215 L HA 0.765 5.105 4.340 -0.000 0.000 0.278 215 L C -1.246 175.496 176.870 -0.214 0.000 0.996 215 L CA -0.583 54.053 54.840 -0.339 0.000 0.825 215 L CB 1.425 43.039 42.059 -0.742 0.000 1.243 215 L HN 0.460 nan 8.230 nan 0.000 0.412 216 V N 6.750 126.607 119.914 -0.095 0.000 2.370 216 V HA 0.520 4.640 4.120 -0.000 0.000 0.283 216 V C 0.103 176.173 176.094 -0.041 0.000 1.023 216 V CA -0.341 61.938 62.300 -0.035 0.000 0.857 216 V CB 1.321 33.158 31.823 0.024 0.000 0.985 216 V HN 0.624 nan 8.190 nan 0.000 0.443 217 I N 4.323 124.859 120.570 -0.057 0.000 2.509 217 I HA 0.600 4.770 4.170 -0.000 0.000 0.293 217 I C -0.719 175.278 176.117 -0.200 0.000 1.020 217 I CA -0.537 60.631 61.300 -0.219 0.000 1.088 217 I CB 1.994 39.788 38.000 -0.343 0.000 1.267 217 I HN 0.672 nan 8.210 nan 0.000 0.430 218 H N 2.206 120.975 119.070 -0.502 0.000 3.046 218 H HA 0.533 5.089 4.556 -0.000 0.000 0.363 218 H C -0.363 174.559 175.328 -0.678 0.000 1.203 218 H CA -0.463 55.349 56.048 -0.393 0.000 1.169 218 H CB 2.159 31.912 29.762 -0.016 0.000 1.851 218 H HN 0.720 nan 8.280 nan 0.000 0.546 219 G N 0.881 109.429 108.800 -0.419 0.000 2.338 219 G HA2 0.171 4.131 3.960 -0.000 0.000 0.298 219 G HA3 0.171 4.131 3.960 -0.000 0.000 0.298 219 G C 0.089 174.902 174.900 -0.144 0.000 1.140 219 G CA -0.400 44.498 45.100 -0.336 0.000 0.860 219 G HN 0.789 nan 8.290 nan 0.000 0.470 220 D N 0.866 121.110 120.400 -0.262 0.000 2.319 220 D HA 0.069 4.709 4.640 -0.000 0.000 0.230 220 D C 1.484 177.777 176.300 -0.012 0.000 1.094 220 D CA 0.178 54.074 54.000 -0.174 0.000 0.856 220 D CB 0.263 40.893 40.800 -0.282 0.000 0.915 220 D HN 0.407 nan 8.370 nan 0.000 0.517 221 G N -0.378 108.420 108.800 -0.003 0.000 3.277 221 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.243 221 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.243 221 G C 0.087 175.026 174.900 0.066 0.000 1.107 221 G CA -0.470 44.650 45.100 0.034 0.000 0.771 221 G HN 0.120 nan 8.290 nan 0.000 0.544 222 D N 0.879 121.345 120.400 0.110 0.000 2.389 222 D HA 0.046 4.686 4.640 -0.000 0.000 0.263 222 D C 1.199 177.568 176.300 0.115 0.000 1.255 222 D CA 0.239 54.328 54.000 0.148 0.000 0.914 222 D CB 0.840 41.809 40.800 0.280 0.000 1.116 222 D HN 0.289 nan 8.370 nan 0.000 0.502 223 Q N 2.933 122.772 119.800 0.066 0.000 2.424 223 Q HA 0.021 4.361 4.340 -0.000 0.000 0.204 223 Q C 1.188 177.228 176.000 0.066 0.000 0.933 223 Q CA 0.266 56.103 55.803 0.056 0.000 0.929 223 Q CB 0.848 29.601 28.738 0.024 0.000 1.037 223 Q HN 0.576 nan 8.270 nan 0.000 0.511 224 I N -0.767 119.809 120.570 0.010 0.000 2.899 224 I HA 0.046 4.216 4.170 -0.000 0.000 0.257 224 I C 0.723 176.888 176.117 0.081 0.000 1.115 224 I CA 0.667 61.974 61.300 0.012 0.000 1.451 224 I CB 0.176 38.010 38.000 -0.276 0.000 1.251 224 I HN -0.213 nan 8.210 nan 0.000 0.456 225 V N 4.113 123.964 119.914 -0.105 0.000 2.304 225 V HA 0.304 4.424 4.120 -0.000 0.000 0.278 225 V C -2.456 173.755 176.094 0.194 0.000 1.018 225 V CA -1.583 60.682 62.300 -0.059 0.000 0.814 225 V CB 1.029 32.668 31.823 -0.307 0.000 1.021 225 V HN 0.052 nan 8.190 nan 0.000 0.440 226 P HA 0.048 nan 4.420 nan 0.000 0.262 226 P C 0.733 178.055 177.300 0.036 0.000 1.199 226 P CA 0.147 63.340 63.100 0.155 0.000 0.763 226 P CB 0.307 32.094 31.700 0.144 0.000 0.790 227 F N 4.667 124.526 119.950 -0.151 0.000 2.091 227 F HA -0.267 4.260 4.527 -0.000 0.000 0.299 227 F C 1.821 177.456 175.800 -0.275 0.000 1.103 227 F CA 1.584 59.304 58.000 -0.467 0.000 1.228 227 F CB -0.016 38.834 39.000 -0.251 0.000 0.984 227 F HN 0.249 nan 8.300 nan 0.000 0.477 228 E N -0.097 119.850 120.200 -0.422 0.000 2.160 228 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 228 E C 2.097 178.494 176.600 -0.338 0.000 0.991 228 E CA 1.921 58.032 56.400 -0.482 0.000 0.810 228 E CB -0.687 28.901 29.700 -0.187 0.000 0.742 228 E HN 0.612 nan 8.360 nan 0.000 0.466 229 T N -2.965 111.485 114.554 -0.175 0.000 3.054 229 T HA 0.110 4.460 4.350 -0.000 0.000 0.255 229 T C 1.405 176.147 174.700 0.070 0.000 1.035 229 T CA 0.689 62.789 62.100 -0.001 0.000 0.941 229 T CB 0.275 69.187 68.868 0.074 0.000 1.026 229 T HN 0.156 nan 8.240 nan 0.000 0.533 230 T N -1.569 112.923 114.554 -0.104 0.000 3.257 230 T HA 0.432 4.782 4.350 -0.000 0.000 0.176 230 T C 2.202 176.808 174.700 -0.157 0.000 0.892 230 T CA 0.641 62.693 62.100 -0.081 0.000 1.147 230 T CB -0.724 68.115 68.868 -0.049 0.000 1.840 230 T HN 0.098 nan 8.240 nan 0.000 0.375 231 G N 1.552 110.208 108.800 -0.240 0.000 2.505 231 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 231 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 231 G C 1.584 176.415 174.900 -0.115 0.000 1.145 231 G CA 1.493 46.558 45.100 -0.059 0.000 0.761 231 G HN 0.710 nan 8.290 nan 0.000 0.571 232 K N -0.077 120.032 120.400 -0.485 0.000 2.097 232 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 232 K C 2.512 178.987 176.600 -0.209 0.000 1.049 232 K CA 1.433 57.431 56.287 -0.482 0.000 0.933 232 K CB -0.160 31.747 32.500 -0.988 0.000 0.717 232 K HN 0.254 nan 8.250 nan 0.000 0.442 233 V N 0.898 120.707 119.914 -0.175 0.000 2.488 233 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 233 V C 2.396 178.466 176.094 -0.041 0.000 1.046 233 V CA 1.595 63.853 62.300 -0.070 0.000 1.053 233 V CB -0.418 31.401 31.823 -0.008 0.000 0.679 233 V HN 0.441 nan 8.190 nan 0.000 0.458 234 A N 0.508 123.302 122.820 -0.043 0.000 1.908 234 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 234 A C 2.400 179.977 177.584 -0.011 0.000 1.181 234 A CA 2.137 54.159 52.037 -0.024 0.000 0.627 234 A CB -0.768 18.219 19.000 -0.022 0.000 0.818 234 A HN 0.574 nan 8.150 nan 0.000 0.445 235 A N -0.755 122.063 122.820 -0.004 0.000 2.019 235 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 235 A C 1.923 179.513 177.584 0.009 0.000 1.164 235 A CA 1.624 53.668 52.037 0.012 0.000 0.644 235 A CB -0.276 18.744 19.000 0.033 0.000 0.805 235 A HN 0.485 nan 8.150 nan 0.000 0.449 236 E N -0.127 120.072 120.200 -0.002 0.000 2.122 236 E HA 0.032 4.382 4.350 -0.000 0.000 0.190 236 E C 1.960 178.562 176.600 0.002 0.000 0.977 236 E CA 0.549 56.949 56.400 0.001 0.000 0.820 236 E CB -0.297 29.399 29.700 -0.007 0.000 0.770 236 E HN 0.656 nan 8.360 nan 0.000 0.462 237 L N 0.663 121.885 121.223 -0.002 0.000 2.313 237 L HA 0.073 4.413 4.340 -0.000 0.000 0.214 237 L C 1.061 177.932 176.870 0.003 0.000 1.119 237 L CA 0.324 55.163 54.840 -0.001 0.000 0.809 237 L CB -0.027 42.028 42.059 -0.007 0.000 0.933 237 L HN -0.049 nan 8.230 nan 0.000 0.449 238 I N 1.059 121.632 120.570 0.005 0.000 2.312 238 I HA 0.048 4.218 4.170 -0.000 0.000 0.291 238 I C 0.652 176.780 176.117 0.018 0.000 1.031 238 I CA -0.174 61.133 61.300 0.011 0.000 1.293 238 I CB 0.833 38.840 38.000 0.011 0.000 1.403 238 I HN 0.013 nan 8.210 nan 0.000 0.484 239 K N 5.509 125.920 120.400 0.018 0.000 2.472 239 K HA 0.076 4.396 4.320 -0.000 0.000 0.280 239 K C 1.131 177.748 176.600 0.030 0.000 1.028 239 K CA 1.045 57.344 56.287 0.021 0.000 1.045 239 K CB 0.274 32.785 32.500 0.017 0.000 0.902 239 K HN 0.942 nan 8.250 nan 0.000 0.478 240 G N 2.139 110.958 108.800 0.032 0.000 2.184 240 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.264 240 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.264 240 G C 0.194 175.128 174.900 0.055 0.000 0.975 240 G CA 0.243 45.368 45.100 0.042 0.000 0.642 240 G HN 0.948 nan 8.290 nan 0.000 0.536 241 A N -0.035 122.814 122.820 0.048 0.000 2.498 241 A HA 0.538 4.858 4.320 -0.000 0.000 0.239 241 A C 0.525 178.140 177.584 0.052 0.000 1.068 241 A CA 0.962 53.029 52.037 0.050 0.000 0.766 241 A CB 0.357 19.374 19.000 0.029 0.000 1.003 241 A HN 0.739 nan 8.150 nan 0.000 0.497 242 E N 0.815 121.050 120.200 0.058 0.000 2.214 242 E HA 0.548 4.898 4.350 -0.000 0.000 0.274 242 E C -1.606 175.013 176.600 0.032 0.000 0.977 242 E CA -0.680 55.754 56.400 0.057 0.000 0.827 242 E CB 1.100 30.854 29.700 0.089 0.000 1.130 242 E HN 0.537 nan 8.360 nan 0.000 0.394 243 L N 3.464 124.711 121.223 0.040 0.000 2.381 243 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 243 L C -1.522 175.365 176.870 0.028 0.000 0.988 243 L CA -0.330 54.534 54.840 0.040 0.000 0.824 243 L CB 1.447 43.551 42.059 0.076 0.000 1.263 243 L HN 0.447 nan 8.230 nan 0.000 0.410 244 K N 4.349 124.744 120.400 -0.009 0.000 2.376 244 K HA 0.681 5.001 4.320 -0.000 0.000 0.257 244 K C -1.504 175.025 176.600 -0.118 0.000 0.939 244 K CA -0.785 55.491 56.287 -0.017 0.000 0.809 244 K CB 2.407 34.924 32.500 0.028 0.000 1.121 244 K HN 0.406 nan 8.250 nan 0.000 0.425 245 V N 4.102 123.956 119.914 -0.099 0.000 2.384 245 V HA 0.241 4.361 4.120 -0.000 0.000 0.287 245 V C -0.859 175.201 176.094 -0.056 0.000 1.020 245 V CA -0.915 61.237 62.300 -0.247 0.000 0.850 245 V CB 0.575 32.180 31.823 -0.363 0.000 0.987 245 V HN 0.573 nan 8.190 nan 0.000 0.436 246 Y N 3.469 123.512 120.300 -0.427 0.000 2.452 246 Y HA 0.289 4.839 4.550 -0.000 0.000 0.348 246 Y C 0.727 176.426 175.900 -0.334 0.000 0.985 246 Y CA -1.278 56.576 58.100 -0.410 0.000 1.214 246 Y CB 0.577 38.621 38.460 -0.693 0.000 1.136 246 Y HN 0.578 nan 8.280 nan 0.000 0.523 247 K N 3.933 124.294 120.400 -0.065 0.000 2.436 247 K HA -0.060 4.260 4.320 -0.000 0.000 0.282 247 K C -0.050 176.530 176.600 -0.033 0.000 1.044 247 K CA 0.484 56.733 56.287 -0.063 0.000 1.028 247 K CB 0.137 32.615 32.500 -0.036 0.000 0.919 247 K HN 0.722 nan 8.250 nan 0.000 0.474 248 D N 0.660 121.033 120.400 -0.044 0.000 2.978 248 D HA -0.215 4.425 4.640 -0.000 0.000 0.205 248 D C -0.317 175.988 176.300 0.007 0.000 1.093 248 D CA 1.433 55.430 54.000 -0.005 0.000 1.006 248 D CB -1.303 39.510 40.800 0.022 0.000 1.116 248 D HN 0.692 nan 8.370 nan 0.000 0.419 249 A N 0.867 123.644 122.820 -0.071 0.000 2.483 249 A HA 0.451 4.771 4.320 -0.000 0.000 0.238 249 A C -1.628 175.943 177.584 -0.022 0.000 1.070 249 A CA -0.379 51.581 52.037 -0.128 0.000 0.770 249 A CB 0.392 19.067 19.000 -0.543 0.000 1.008 249 A HN 0.065 nan 8.150 nan 0.000 0.497 250 P HA 0.144 nan 4.420 nan 0.000 0.302 250 P C 0.355 177.708 177.300 0.089 0.000 1.307 250 P CA -0.065 63.074 63.100 0.066 0.000 0.754 250 P CB 0.546 32.286 31.700 0.067 0.000 1.298 251 H N -0.395 118.593 119.070 -0.137 0.000 2.357 251 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 251 H C 1.486 176.628 175.328 -0.310 0.000 1.082 251 H CA 2.122 58.046 56.048 -0.206 0.000 1.342 251 H CB -0.952 28.597 29.762 -0.355 0.000 1.389 251 H HN 0.498 nan 8.280 nan 0.000 0.511 252 G N -0.022 108.320 108.800 -0.762 0.000 3.455 252 G HA2 0.058 4.018 3.960 -0.000 0.000 0.250 252 G HA3 0.058 4.018 3.960 -0.000 0.000 0.250 252 G C 0.532 175.267 174.900 -0.275 0.000 1.071 252 G CA 0.009 44.610 45.100 -0.832 0.000 1.812 252 G HN 0.549 nan 8.290 nan 0.000 0.643 253 F N -0.810 118.999 119.950 -0.235 0.000 2.748 253 F HA 0.330 4.857 4.527 -0.000 0.000 0.299 253 F C 1.978 177.756 175.800 -0.035 0.000 1.154 253 F CA 0.019 57.987 58.000 -0.052 0.000 1.446 253 F CB -0.039 38.896 39.000 -0.109 0.000 1.112 253 F HN 0.202 nan 8.300 nan 0.000 0.584 254 A N 0.599 123.056 122.820 -0.604 0.000 2.067 254 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 254 A C 2.169 179.635 177.584 -0.195 0.000 1.158 254 A CA 1.699 53.490 52.037 -0.410 0.000 0.661 254 A CB -1.032 17.549 19.000 -0.699 0.000 0.801 254 A HN 0.332 nan 8.150 nan 0.000 0.452 255 V N -0.316 119.520 119.914 -0.130 0.000 2.403 255 V HA -0.127 3.993 4.120 -0.000 0.000 0.239 255 V C 2.909 178.967 176.094 -0.060 0.000 1.041 255 V CA 2.167 64.408 62.300 -0.099 0.000 1.051 255 V CB -0.900 30.904 31.823 -0.033 0.000 0.704 255 V HN 0.752 nan 8.190 nan 0.000 0.472 256 T N -2.016 112.581 114.554 0.071 0.000 2.951 256 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 256 T C 1.044 175.731 174.700 -0.022 0.000 1.073 256 T CA 1.366 63.506 62.100 0.067 0.000 1.134 256 T CB -0.308 68.694 68.868 0.223 0.000 0.884 256 T HN 0.577 nan 8.240 nan 0.000 0.479 257 H N -0.031 119.082 119.070 0.072 0.000 2.587 257 H HA 0.759 5.315 4.556 -0.000 0.000 0.245 257 H C 1.563 176.930 175.328 0.066 0.000 1.238 257 H CA -0.258 55.833 56.048 0.072 0.000 0.963 257 H CB 0.058 29.936 29.762 0.193 0.000 1.904 257 H HN 0.378 nan 8.280 nan 0.000 0.584 258 A N 0.338 123.179 122.820 0.036 0.000 1.883 258 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 258 A C 2.209 179.765 177.584 -0.047 0.000 1.186 258 A CA 1.968 53.989 52.037 -0.027 0.000 0.624 258 A CB -0.244 18.661 19.000 -0.158 0.000 0.822 258 A HN 0.565 nan 8.150 nan 0.000 0.444 259 Q N -0.907 118.846 119.800 -0.078 0.000 2.084 259 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 259 Q C 2.313 178.260 176.000 -0.089 0.000 0.978 259 Q CA 1.847 57.589 55.803 -0.103 0.000 0.844 259 Q CB -0.190 28.504 28.738 -0.074 0.000 0.898 259 Q HN 0.813 nan 8.270 nan 0.000 0.426 260 Q N -0.070 119.699 119.800 -0.053 0.000 2.096 260 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 260 Q C 2.158 178.204 176.000 0.076 0.000 0.982 260 Q CA 1.494 57.263 55.803 -0.057 0.000 0.850 260 Q CB -0.127 28.474 28.738 -0.227 0.000 0.901 260 Q HN 0.421 nan 8.270 nan 0.000 0.422 261 L N 1.271 122.613 121.223 0.200 0.000 2.017 261 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 261 L C 1.667 178.592 176.870 0.091 0.000 1.073 261 L CA 1.867 56.874 54.840 0.278 0.000 0.745 261 L CB -0.837 41.422 42.059 0.333 0.000 0.894 261 L HN 0.225 nan 8.230 nan 0.000 0.432 262 N N 0.310 118.951 118.700 -0.098 0.000 2.061 262 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 262 N C 1.776 177.120 175.510 -0.277 0.000 1.030 262 N CA 2.002 54.804 53.050 -0.412 0.000 0.856 262 N CB -0.298 37.529 38.487 -1.100 0.000 1.023 262 N HN 0.573 nan 8.380 nan 0.000 0.424 263 E N 0.125 120.237 120.200 -0.147 0.000 2.106 263 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 263 E C 1.072 177.741 176.600 0.114 0.000 0.984 263 E CA 0.769 57.199 56.400 0.050 0.000 0.806 263 E CB 0.004 29.736 29.700 0.054 0.000 0.750 263 E HN 0.312 nan 8.360 nan 0.000 0.458 264 D N 0.737 121.207 120.400 0.116 0.000 2.144 264 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 264 D C 2.040 178.442 176.300 0.170 0.000 0.978 264 D CA 0.743 54.836 54.000 0.155 0.000 0.833 264 D CB -0.087 40.830 40.800 0.194 0.000 0.961 264 D HN 0.144 nan 8.370 nan 0.000 0.470 265 L N 0.091 121.407 121.223 0.154 0.000 2.046 265 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 265 L C 2.412 179.384 176.870 0.170 0.000 1.077 265 L CA 0.516 55.454 54.840 0.163 0.000 0.747 265 L CB -0.342 41.813 42.059 0.160 0.000 0.896 265 L HN 0.083 nan 8.230 nan 0.000 0.432 266 L N 0.179 121.513 121.223 0.185 0.000 2.046 266 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 266 L C 2.623 179.588 176.870 0.157 0.000 1.077 266 L CA 1.981 56.929 54.840 0.179 0.000 0.747 266 L CB -0.675 41.578 42.059 0.323 0.000 0.896 266 L HN 0.147 nan 8.230 nan 0.000 0.432 267 A N -1.148 121.776 122.820 0.174 0.000 1.933 267 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 267 A C 2.248 179.928 177.584 0.159 0.000 1.175 267 A CA 1.756 53.884 52.037 0.152 0.000 0.628 267 A CB -1.111 17.977 19.000 0.147 0.000 0.814 267 A HN 0.542 nan 8.150 nan 0.000 0.444 268 F N 0.527 120.502 119.950 0.042 0.000 2.146 268 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 268 F C 1.823 177.629 175.800 0.010 0.000 1.096 268 F CA 1.586 59.600 58.000 0.023 0.000 1.275 268 F CB -0.284 38.723 39.000 0.012 0.000 1.008 268 F HN 0.130 nan 8.300 nan 0.000 0.480 269 L N -0.030 121.176 121.223 -0.029 0.000 2.201 269 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 269 L C 1.317 178.166 176.870 -0.035 0.000 1.105 269 L CA 1.322 56.083 54.840 -0.132 0.000 0.775 269 L CB -0.487 41.414 42.059 -0.263 0.000 0.913 269 L HN 0.007 nan 8.230 nan 0.000 0.440 270 K N 0.650 121.065 120.400 0.025 0.000 2.814 270 K HA 0.117 4.436 4.320 -0.000 0.000 0.213 270 K C 0.197 176.800 176.600 0.004 0.000 1.113 270 K CA -0.317 56.003 56.287 0.055 0.000 1.145 270 K CB 0.252 32.819 32.500 0.113 0.000 0.948 270 K HN 0.176 nan 8.250 nan 0.000 0.464 271 R N 0.000 120.458 120.500 -0.071 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.064 56.100 -0.061 0.000 0.921 271 R CB 0.000 30.234 30.300 -0.110 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535