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 2znc_1_A DATA FIRST_RESID 5 DATA SEQUENCE WCYEIQLGPE KWXXXPGAcK ENQQSPINIV TARTKVNPRL TPFILGYDQK DATA SEQUENCE QQWPIKNNQH TVEMTLGGXX XGACIIGGDL PARYEAVQLH LHWSNGNDNG DATA SEQUENCE SEHSIDGRHF AMEMHIVHKK LXXXXXXXXX XXXXXKFAVL AFMIEVDKVN DATA SEQUENCE KGFQPLVEAL PSISKPHSTS TVRESSLQDM LPTKYTYFRY NGSLTTPNcD DATA SEQUENCE ETVIWTVYKQ PIKIHKNQFL EFKNLYYDEX XDQKLNMKDN VRPLQPLGKR DATA SEQUENCE QVFKSHA 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.508 176.519 -0.018 0.000 1.175 5 W CA 0.000 57.303 57.345 -0.069 0.000 1.226 5 W CB 0.000 29.144 29.460 -0.527 0.000 1.126 6 C N -3.551 115.971 119.300 0.370 0.000 3.311 6 C HA 0.402 nan 4.460 nan 0.000 0.325 6 C C -2.157 173.020 174.990 0.312 0.000 1.352 6 C CA -2.153 56.922 59.018 0.095 0.000 1.308 6 C CB 2.825 30.556 27.740 -0.016 0.000 1.619 6 C HN 0.649 9.318 8.230 0.733 0.000 0.469 7 Y N -1.173 119.311 120.300 0.307 0.000 2.298 7 Y HA -0.051 nan 4.550 nan 0.000 0.329 7 Y C 0.440 176.375 175.900 0.057 0.000 1.293 7 Y CA 0.432 58.679 58.100 0.246 0.000 1.388 7 Y CB 1.040 39.624 38.460 0.208 0.000 1.309 7 Y HN -0.382 7.988 8.280 0.150 0.000 0.544 8 E N 1.131 121.448 120.200 0.194 0.000 2.086 8 E HA -0.485 nan 4.350 nan 0.000 0.205 8 E C 2.124 178.744 176.600 0.033 0.000 1.027 8 E CA 3.544 59.982 56.400 0.062 0.000 0.830 8 E CB -0.192 29.522 29.700 0.024 0.000 0.751 8 E HN 0.442 8.952 8.360 0.249 0.000 0.456 9 I N -2.155 118.434 120.570 0.031 0.000 2.399 9 I HA -0.464 nan 4.170 nan 0.000 0.254 9 I C 1.428 177.506 176.117 -0.064 0.000 1.146 9 I CA 2.292 63.585 61.300 -0.012 0.000 1.412 9 I CB -0.087 37.912 38.000 -0.002 0.000 1.076 9 I HN 0.087 8.337 8.210 0.066 0.000 0.432 10 Q N -0.855 118.878 119.800 -0.111 0.000 1.669 10 Q HA -0.201 nan 4.340 nan 0.000 0.410 10 Q C 0.867 176.829 176.000 -0.064 0.000 0.936 10 Q CA 1.063 56.771 55.803 -0.158 0.000 0.895 10 Q CB 0.217 28.804 28.738 -0.251 0.000 0.941 10 Q HN -0.308 7.774 8.270 -0.064 0.149 0.409 11 L N 1.150 122.463 121.223 0.150 0.000 3.009 11 L HA -0.235 nan 4.340 nan 0.000 0.302 11 L C 0.360 177.421 176.870 0.318 0.000 1.060 11 L CA -0.431 54.548 54.840 0.231 0.000 0.941 11 L CB -0.689 41.553 42.059 0.305 0.000 1.406 11 L HN -0.249 8.065 8.230 0.140 0.000 0.473 12 G N 1.131 110.022 108.800 0.152 0.000 2.651 12 G HA2 0.025 nan 3.960 nan 0.000 0.260 12 G HA3 0.025 nan 3.960 nan 0.000 0.260 12 G C -0.621 174.118 174.900 -0.267 0.000 1.216 12 G CA -1.350 43.779 45.100 0.048 0.000 0.913 12 G HN 0.118 8.466 8.290 0.097 0.000 0.535 13 P HA -0.232 nan 4.420 nan 0.000 0.216 13 P C 0.592 177.334 177.300 -0.929 0.000 1.150 13 P CA 2.328 64.436 63.100 -1.653 0.000 0.843 13 P CB 0.040 31.122 31.700 -1.029 0.000 0.787 14 E N -5.213 114.719 120.200 -0.446 0.000 2.478 14 E HA -0.161 nan 4.350 nan 0.000 0.198 14 E C 0.205 176.727 176.600 -0.131 0.000 1.046 14 E CA 1.368 57.626 56.400 -0.236 0.000 0.870 14 E CB -1.435 28.176 29.700 -0.148 0.000 0.818 14 E HN 0.648 8.756 8.360 -0.378 0.026 0.527 15 K N -2.015 118.323 120.400 -0.103 0.000 2.792 15 K HA 0.173 nan 4.320 nan 0.000 0.207 15 K C -1.095 175.629 176.600 0.207 0.000 1.103 15 K CA -1.173 55.141 56.287 0.045 0.000 1.048 15 K CB -0.105 32.431 32.500 0.060 0.000 0.777 15 K HN -0.110 7.822 8.250 -0.207 0.193 0.468 21 G N -0.248 108.558 108.800 0.010 0.000 2.581 21 G HA2 -0.380 nan 3.960 nan 0.000 0.291 21 G HA3 -0.380 nan 3.960 nan 0.000 0.291 21 G C 0.325 175.235 174.900 0.018 0.000 1.277 21 G CA 0.601 45.701 45.100 -0.001 0.000 0.959 21 G HN -0.063 8.236 8.290 0.016 0.000 0.554 22 A N 0.671 123.499 122.820 0.014 0.000 2.259 22 A HA 0.202 nan 4.320 nan 0.000 0.208 22 A C 1.875 179.487 177.584 0.046 0.000 1.201 22 A CA 0.862 52.919 52.037 0.032 0.000 0.824 22 A CB -0.368 18.654 19.000 0.036 0.000 0.838 22 A HN -0.232 7.917 8.150 -0.002 0.000 0.485 23 c N -1.449 117.185 118.600 0.055 0.000 2.411 23 c HA -0.310 nan 4.570 nan 0.000 0.279 23 c C 1.576 175.716 174.090 0.082 0.000 1.288 23 c CA 3.238 59.630 56.329 0.105 0.000 1.764 23 c CB -1.578 41.056 42.510 0.208 0.000 1.974 23 c HN -0.271 7.885 8.230 0.041 0.098 0.498 24 K N -3.075 117.361 120.400 0.060 0.000 2.444 24 K HA 0.069 nan 4.320 nan 0.000 0.193 24 K C 0.346 176.964 176.600 0.030 0.000 1.024 24 K CA -0.788 55.521 56.287 0.036 0.000 1.077 24 K CB -0.406 32.113 32.500 0.032 0.000 0.833 24 K HN -0.308 7.948 8.250 0.060 0.029 0.517 25 E N -0.258 119.965 120.200 0.038 0.000 2.569 25 E HA -0.101 nan 4.350 nan 0.000 0.258 25 E C 0.130 176.750 176.600 0.033 0.000 1.390 25 E CA 0.341 56.764 56.400 0.037 0.000 1.049 25 E CB 0.267 29.994 29.700 0.045 0.000 1.009 25 E HN -0.491 7.715 8.360 0.046 0.182 0.580 26 N N -1.727 116.994 118.700 0.035 0.000 2.092 26 N HA -0.175 nan 4.740 nan 0.000 0.189 26 N C 0.700 176.235 175.510 0.041 0.000 1.040 26 N CA 1.663 54.731 53.050 0.031 0.000 0.845 26 N CB 0.357 38.862 38.487 0.030 0.000 1.017 26 N HN 0.279 8.681 8.380 0.038 0.000 0.426 27 Q N 1.412 121.250 119.800 0.063 0.000 2.472 27 Q HA 0.020 nan 4.340 nan 0.000 0.227 27 Q C -1.023 175.042 176.000 0.108 0.000 1.156 27 Q CA -0.322 55.535 55.803 0.090 0.000 0.924 27 Q CB -0.598 28.210 28.738 0.116 0.000 1.354 27 Q HN -0.473 7.990 8.270 0.065 -0.154 0.525 28 Q N 1.022 120.873 119.800 0.084 0.000 2.378 28 Q HA 0.605 nan 4.340 nan 0.000 0.276 28 Q C -0.857 175.186 176.000 0.072 0.000 1.083 28 Q CA -2.317 53.537 55.803 0.085 0.000 0.856 28 Q CB 3.759 32.526 28.738 0.048 0.000 1.383 28 Q HN -0.320 7.982 8.270 0.054 0.000 0.458 29 S N 0.065 115.794 115.700 0.048 0.000 2.569 29 S HA 0.593 nan 4.470 nan 0.000 0.280 29 S C -2.706 171.810 174.600 -0.140 0.000 1.111 29 S CA -2.613 55.533 58.200 -0.091 0.000 0.887 29 S CB 1.880 65.009 63.200 -0.118 0.000 1.095 29 S HN -0.091 8.266 8.310 0.077 0.000 0.476 30 P HA 0.136 nan 4.420 nan 0.000 0.282 30 P C -1.496 175.536 177.300 -0.447 0.000 1.286 30 P CA -0.358 62.331 63.100 -0.685 0.000 0.777 30 P CB 0.791 32.055 31.700 -0.727 0.000 1.184 31 I N -3.188 117.082 120.570 -0.499 0.000 3.279 31 I HA 0.161 nan 4.170 nan 0.000 0.315 31 I C -2.458 173.495 176.117 -0.273 0.000 1.225 31 I CA -1.698 59.396 61.300 -0.344 0.000 0.947 31 I CB 4.521 42.221 38.000 -0.500 0.000 1.293 31 I HN -0.084 7.700 8.210 -0.709 0.000 0.468 32 N N 1.039 119.589 118.700 -0.250 0.000 2.417 32 N HA 0.362 nan 4.740 nan 0.000 0.274 32 N C -0.653 174.700 175.510 -0.262 0.000 0.987 32 N CA -0.640 52.278 53.050 -0.219 0.000 0.912 32 N CB 1.471 39.858 38.487 -0.168 0.000 1.177 32 N HN 0.148 8.375 8.380 -0.254 0.000 0.490 33 I N 7.348 127.741 120.570 -0.295 0.000 2.337 33 I HA 0.002 nan 4.170 nan 0.000 0.291 33 I C -0.983 174.927 176.117 -0.344 0.000 1.046 33 I CA -0.084 60.974 61.300 -0.403 0.000 1.324 33 I CB 0.923 38.525 38.000 -0.663 0.000 1.409 33 I HN 0.657 8.712 8.210 -0.258 0.000 0.494 34 V N 9.088 128.832 119.914 -0.282 0.000 2.284 34 V HA 0.107 nan 4.120 nan 0.000 0.260 34 V C 1.278 177.260 176.094 -0.187 0.000 1.084 34 V CA -0.549 61.632 62.300 -0.198 0.000 0.894 34 V CB -1.773 29.962 31.823 -0.147 0.000 1.119 34 V HN 0.574 8.594 8.190 -0.283 0.000 0.484 35 T N 8.749 123.194 114.554 -0.183 0.000 2.653 35 T HA -0.465 nan 4.350 nan 0.000 0.267 35 T C 1.022 175.715 174.700 -0.012 0.000 1.037 35 T CA 4.841 66.894 62.100 -0.077 0.000 1.159 35 T CB -0.313 68.560 68.868 0.009 0.000 0.859 35 T HN 0.177 8.524 8.240 -0.198 -0.225 0.449 36 A N -0.712 122.092 122.820 -0.027 0.000 2.121 36 A HA -0.142 nan 4.320 nan 0.000 0.218 36 A C 1.242 178.811 177.584 -0.025 0.000 1.154 36 A CA 1.929 53.958 52.037 -0.013 0.000 0.679 36 A CB -0.789 18.201 19.000 -0.017 0.000 0.795 36 A HN 0.236 8.350 8.150 -0.043 0.010 0.458 37 R N -5.026 115.443 120.500 -0.052 0.000 2.334 37 R HA 0.177 nan 4.340 nan 0.000 0.216 37 R C -0.185 176.072 176.300 -0.072 0.000 0.905 37 R CA -0.525 55.537 56.100 -0.063 0.000 1.064 37 R CB 0.709 30.957 30.300 -0.087 0.000 1.046 37 R HN -0.417 7.658 8.270 -0.071 0.153 0.508 38 T N -1.996 112.530 114.554 -0.047 0.000 2.907 38 T HA 0.107 nan 4.350 nan 0.000 0.298 38 T C 0.344 175.055 174.700 0.019 0.000 1.017 38 T CA -0.629 61.455 62.100 -0.027 0.000 1.118 38 T CB 0.650 69.567 68.868 0.082 0.000 0.948 38 T HN -0.696 7.470 8.240 -0.030 0.055 0.531 39 K N 4.038 124.445 120.400 0.012 0.000 2.130 39 K HA 0.351 nan 4.320 nan 0.000 0.268 39 K C -0.244 176.512 176.600 0.260 0.000 0.983 39 K CA -2.002 54.363 56.287 0.129 0.000 0.893 39 K CB 1.235 33.837 32.500 0.171 0.000 1.066 39 K HN -0.028 8.154 8.250 -0.114 0.000 0.450 40 V N 1.961 121.978 119.914 0.171 0.000 2.732 40 V HA 0.269 nan 4.120 nan 0.000 0.297 40 V C -0.383 175.769 176.094 0.096 0.000 1.060 40 V CA -0.210 62.161 62.300 0.118 0.000 1.038 40 V CB 0.406 32.256 31.823 0.044 0.000 1.003 40 V HN 0.242 8.506 8.190 0.123 0.000 0.481 41 N N 5.665 124.371 118.700 0.010 0.000 2.558 41 N HA 0.495 nan 4.740 nan 0.000 0.285 41 N C -1.651 173.792 175.510 -0.113 0.000 1.112 41 N CA -2.720 50.271 53.050 -0.099 0.000 0.857 41 N CB 2.046 40.368 38.487 -0.275 0.000 1.376 41 N HN -0.268 8.114 8.380 0.003 0.000 0.526 42 P HA -0.186 nan 4.420 nan 0.000 0.217 42 P C 0.363 177.603 177.300 -0.100 0.000 1.151 42 P CA 2.150 65.194 63.100 -0.093 0.000 0.849 42 P CB 0.198 31.854 31.700 -0.073 0.000 0.787 43 R N -4.683 115.753 120.500 -0.107 0.000 2.193 43 R HA -0.200 nan 4.340 nan 0.000 0.229 43 R C 1.167 177.399 176.300 -0.113 0.000 1.110 43 R CA 1.674 57.714 56.100 -0.100 0.000 0.988 43 R CB 0.132 30.370 30.300 -0.104 0.000 0.871 43 R HN -0.636 7.724 8.270 -0.115 -0.159 0.458 44 L N 0.836 121.975 121.223 -0.141 0.000 2.511 44 L HA -0.077 nan 4.340 nan 0.000 0.239 44 L C -1.121 175.648 176.870 -0.167 0.000 1.400 44 L CA -0.436 54.309 54.840 -0.158 0.000 1.226 44 L CB -2.559 39.359 42.059 -0.234 0.000 1.475 44 L HN -0.588 7.395 8.230 -0.150 0.157 0.428 45 T N -0.082 114.413 114.554 -0.099 0.000 2.899 45 T HA 0.440 nan 4.350 nan 0.000 0.284 45 T C -1.347 173.345 174.700 -0.014 0.000 1.004 45 T CA -3.121 58.955 62.100 -0.041 0.000 1.043 45 T CB -0.341 68.512 68.868 -0.025 0.000 1.013 45 T HN -0.286 7.826 8.240 -0.104 0.066 0.518 46 P HA -0.111 nan 4.420 nan 0.000 0.264 46 P C -0.951 176.346 177.300 -0.006 0.000 1.179 46 P CA 0.310 63.457 63.100 0.079 0.000 0.763 46 P CB 0.135 31.845 31.700 0.017 0.000 0.806 47 F N 0.918 120.889 119.950 0.034 0.000 2.444 47 F HA 0.043 nan 4.527 nan 0.000 0.331 47 F C 0.778 176.541 175.800 -0.061 0.000 1.167 47 F CA 0.832 58.806 58.000 -0.044 0.000 1.262 47 F CB 1.035 39.967 39.000 -0.113 0.000 1.196 47 F HN 0.044 8.424 8.300 0.134 0.000 0.583 48 I N 2.671 123.364 120.570 0.205 0.000 2.307 48 I HA 0.131 nan 4.170 nan 0.000 0.289 48 I C -1.123 174.995 176.117 0.002 0.000 1.021 48 I CA -0.530 60.816 61.300 0.077 0.000 1.224 48 I CB -0.170 37.878 38.000 0.080 0.000 1.376 48 I HN -0.029 8.364 8.210 0.305 0.000 0.470 49 L N 5.815 126.987 121.223 -0.085 0.000 2.488 49 L HA 0.403 nan 4.340 nan 0.000 0.249 49 L C 1.610 178.474 176.870 -0.011 0.000 1.151 49 L CA -0.351 54.351 54.840 -0.230 0.000 0.806 49 L CB 0.347 42.127 42.059 -0.465 0.000 1.261 49 L HN 0.365 8.558 8.230 -0.062 0.000 0.484 50 G N -1.511 107.420 108.800 0.218 0.000 2.418 50 G HA2 -0.375 nan 3.960 nan 0.000 0.320 50 G HA3 -0.375 nan 3.960 nan 0.000 0.320 50 G C 0.610 175.653 174.900 0.237 0.000 1.013 50 G CA 1.733 46.952 45.100 0.200 0.000 0.687 50 G HN 0.336 8.725 8.290 0.165 0.000 0.550 51 Y N -0.728 119.613 120.300 0.068 0.000 2.439 51 Y HA -0.274 nan 4.550 nan 0.000 0.292 51 Y C -0.004 175.934 175.900 0.063 0.000 1.130 51 Y CA 1.341 59.474 58.100 0.056 0.000 1.254 51 Y CB -0.430 38.038 38.460 0.014 0.000 1.000 51 Y HN -0.030 8.567 8.280 0.527 0.000 0.554 52 D N -5.015 115.505 120.400 0.199 0.000 2.340 52 D HA -0.165 nan 4.640 nan 0.000 0.220 52 D C -0.282 176.076 176.300 0.096 0.000 1.039 52 D CA -0.394 53.680 54.000 0.124 0.000 0.866 52 D CB -1.072 39.783 40.800 0.092 0.000 0.913 52 D HN 0.124 8.578 8.370 0.209 0.041 0.523 53 Q N 0.823 120.688 119.800 0.107 0.000 2.314 53 Q HA -0.033 nan 4.340 nan 0.000 0.257 53 Q C -0.912 175.124 176.000 0.059 0.000 0.975 53 Q CA -0.183 55.658 55.803 0.063 0.000 0.933 53 Q CB 0.595 29.360 28.738 0.045 0.000 1.195 53 Q HN -0.859 7.422 8.270 0.139 0.072 0.426 54 K N 5.402 125.806 120.400 0.007 0.000 2.350 54 K HA -0.041 nan 4.320 nan 0.000 0.279 54 K C -0.756 175.735 176.600 -0.183 0.000 1.027 54 K CA 0.620 56.892 56.287 -0.025 0.000 0.969 54 K CB 0.438 32.922 32.500 -0.026 0.000 0.954 54 K HN 0.367 8.618 8.250 0.001 0.000 0.474 55 Q N 1.577 121.156 119.800 -0.369 0.000 2.693 55 Q HA 0.249 nan 4.340 nan 0.000 0.306 55 Q C -1.815 173.750 176.000 -0.725 0.000 0.969 55 Q CA -1.219 54.165 55.803 -0.699 0.000 0.757 55 Q CB 5.143 33.101 28.738 -1.301 0.000 1.494 55 Q HN 0.596 8.666 8.270 -0.246 0.052 0.459 56 Q N 0.599 120.021 119.800 -0.631 0.000 2.372 56 Q HA 0.249 nan 4.340 nan 0.000 0.259 56 Q C -1.368 174.387 176.000 -0.407 0.000 0.993 56 Q CA -0.309 55.273 55.803 -0.369 0.000 0.854 56 Q CB 1.296 29.909 28.738 -0.209 0.000 1.231 56 Q HN 0.288 8.196 8.270 -0.604 0.000 0.462 57 W N 5.299 126.563 121.300 -0.060 0.000 2.331 57 W HA 0.297 nan 4.660 nan 0.000 0.306 57 W C -1.604 174.887 176.519 -0.047 0.000 1.162 57 W CA -2.853 54.455 57.345 -0.061 0.000 1.232 57 W CB 0.536 29.948 29.460 -0.080 0.000 1.235 57 W HN -0.086 8.098 8.180 0.007 0.000 0.479 58 P HA 0.322 nan 4.420 nan 0.000 0.282 58 P C -1.733 175.631 177.300 0.108 0.000 1.262 58 P CA -0.207 62.956 63.100 0.104 0.000 0.773 58 P CB -0.187 31.557 31.700 0.073 0.000 0.879 59 I N -2.658 117.956 120.570 0.074 0.000 3.133 59 I HA 1.041 nan 4.170 nan 0.000 0.311 59 I C -1.903 174.244 176.117 0.050 0.000 1.072 59 I CA -2.643 58.692 61.300 0.059 0.000 1.015 59 I CB 3.376 41.398 38.000 0.036 0.000 1.233 59 I HN -0.086 8.160 8.210 0.060 0.000 0.473 60 K N -3.302 117.129 120.400 0.052 0.000 2.639 60 K HA 0.180 nan 4.320 nan 0.000 0.279 60 K C -2.565 174.066 176.600 0.051 0.000 0.976 60 K CA -0.695 55.623 56.287 0.052 0.000 0.861 60 K CB 2.932 35.473 32.500 0.069 0.000 1.436 60 K HN -0.083 8.200 8.250 0.056 0.000 0.400 61 N N 1.409 120.127 118.700 0.031 0.000 2.437 61 N HA 0.218 nan 4.740 nan 0.000 0.243 61 N C -0.230 175.261 175.510 -0.032 0.000 1.041 61 N CA -1.332 51.720 53.050 0.003 0.000 0.940 61 N CB 0.613 39.087 38.487 -0.022 0.000 1.133 61 N HN -0.005 8.394 8.380 0.032 0.000 0.506 62 N N 6.877 125.576 118.700 -0.002 0.000 2.375 62 N HA -0.151 nan 4.740 nan 0.000 0.220 62 N C 0.191 175.586 175.510 -0.193 0.000 1.170 62 N CA -0.590 52.461 53.050 0.001 0.000 0.833 62 N CB -0.745 37.804 38.487 0.104 0.000 1.069 62 N HN 0.117 8.519 8.380 0.036 0.000 0.479 63 Q N -2.184 117.409 119.800 -0.346 0.000 2.342 63 Q HA -0.413 nan 4.340 nan 0.000 0.196 63 Q C -1.159 174.476 176.000 -0.609 0.000 0.629 63 Q CA 2.208 57.687 55.803 -0.540 0.000 1.365 63 Q CB -1.269 27.034 28.738 -0.725 0.000 1.406 63 Q HN 0.240 8.556 8.270 -0.257 -0.201 0.840 64 H N -6.327 112.742 119.070 -0.001 0.000 3.583 64 H HA 0.311 nan 4.556 nan 0.000 0.251 64 H C -1.190 174.174 175.328 0.060 0.000 1.060 64 H CA 0.750 56.867 56.048 0.115 0.000 1.159 64 H CB 2.995 32.850 29.762 0.154 0.000 1.496 64 H HN -0.052 8.312 8.280 -0.106 -0.148 0.540 65 T N -2.133 112.492 114.554 0.118 0.000 2.660 65 T HA 0.084 nan 4.350 nan 0.000 0.299 65 T C -3.174 171.648 174.700 0.203 0.000 1.763 65 T CA -0.286 61.921 62.100 0.179 0.000 0.959 65 T CB 2.779 71.724 68.868 0.127 0.000 1.935 65 T HN -0.470 8.023 8.240 0.085 -0.202 0.470 66 V N 1.984 122.075 119.914 0.295 0.000 2.364 66 V HA 0.535 nan 4.120 nan 0.000 0.272 66 V C -2.039 174.167 176.094 0.186 0.000 1.036 66 V CA -2.061 60.353 62.300 0.190 0.000 0.880 66 V CB 0.875 32.794 31.823 0.160 0.000 0.991 66 V HN 0.441 8.900 8.190 0.450 0.000 0.460 67 E N 9.061 129.342 120.200 0.136 0.000 2.133 67 E HA 0.446 nan 4.350 nan 0.000 0.274 67 E C -2.056 174.599 176.600 0.092 0.000 0.930 67 E CA -1.719 54.764 56.400 0.139 0.000 0.770 67 E CB 2.988 32.761 29.700 0.122 0.000 1.104 67 E HN 0.366 8.792 8.360 0.109 0.000 0.403 68 M N 8.167 127.805 119.600 0.063 0.000 2.066 68 M HA 0.352 nan 4.480 nan 0.000 0.340 68 M C -1.411 174.890 176.300 0.001 0.000 1.053 68 M CA -1.252 54.055 55.300 0.012 0.000 0.983 68 M CB 2.287 34.837 32.600 -0.083 0.000 1.520 68 M HN 0.819 9.156 8.290 0.078 0.000 0.428 69 T N 9.137 123.730 114.554 0.064 0.000 2.814 69 T HA 0.147 nan 4.350 nan 0.000 0.297 69 T C -0.276 174.504 174.700 0.133 0.000 0.956 69 T CA 1.693 63.840 62.100 0.079 0.000 1.123 69 T CB 0.075 69.001 68.868 0.097 0.000 0.902 69 T HN 0.541 8.835 8.240 0.091 0.000 0.528 70 L N 4.080 125.335 121.223 0.053 0.000 2.500 70 L HA 0.337 nan 4.340 nan 0.000 0.219 70 L C 1.539 178.514 176.870 0.174 0.000 1.057 70 L CA -0.077 54.828 54.840 0.108 0.000 0.854 70 L CB 0.533 42.472 42.059 -0.201 0.000 1.078 70 L HN 0.874 9.010 8.230 0.003 0.096 0.480 71 G N -2.312 106.538 108.800 0.084 0.000 2.200 71 G HA2 -0.444 nan 3.960 nan 0.000 0.267 71 G HA3 -0.444 nan 3.960 nan 0.000 0.267 71 G C 0.236 175.169 174.900 0.055 0.000 0.993 71 G CA 0.527 45.667 45.100 0.068 0.000 0.701 71 G HN -0.406 7.916 8.290 0.054 0.000 0.524 77 A N -0.211 122.662 122.820 0.088 0.000 2.566 77 A HA 0.762 nan 4.320 nan 0.000 0.292 77 A C -2.340 175.345 177.584 0.169 0.000 1.112 77 A CA -0.905 51.202 52.037 0.116 0.000 0.707 77 A CB 2.095 21.066 19.000 -0.048 0.000 1.302 77 A HN -0.733 7.394 8.150 0.062 0.061 0.409 78 C N -3.820 115.656 119.300 0.293 0.000 3.306 78 C HA 0.997 nan 4.460 nan 0.000 0.335 78 C C -2.248 172.900 174.990 0.263 0.000 1.382 78 C CA -1.756 57.441 59.018 0.298 0.000 1.254 78 C CB 3.506 31.358 27.740 0.186 0.000 1.555 78 C HN 0.704 9.034 8.230 0.340 0.104 0.463 79 I N -4.605 116.061 120.570 0.160 0.000 2.646 79 I HA 0.914 nan 4.170 nan 0.000 0.299 79 I C -2.191 173.952 176.117 0.043 0.000 1.036 79 I CA -2.190 59.086 61.300 -0.041 0.000 1.074 79 I CB 2.723 40.432 38.000 -0.485 0.000 1.258 79 I HN 0.587 8.931 8.210 0.223 0.000 0.430 80 I N 1.464 122.090 120.570 0.093 0.000 2.828 80 I HA 0.365 nan 4.170 nan 0.000 0.302 80 I C -0.377 175.871 176.117 0.218 0.000 1.101 80 I CA -1.346 60.041 61.300 0.145 0.000 1.031 80 I CB 3.334 41.397 38.000 0.106 0.000 1.231 80 I HN -0.072 8.192 8.210 0.090 0.000 0.427 81 G N 2.997 111.915 108.800 0.196 0.000 2.525 81 G HA2 -0.390 nan 3.960 nan 0.000 0.248 81 G HA3 -0.390 nan 3.960 nan 0.000 0.248 81 G C 0.354 175.367 174.900 0.188 0.000 1.238 81 G CA 0.115 45.312 45.100 0.162 0.000 0.926 81 G HN 0.449 8.842 8.290 0.171 0.000 0.574 82 G N -0.260 108.504 108.800 -0.061 0.000 2.305 82 G HA2 -0.428 nan 3.960 nan 0.000 0.287 82 G HA3 -0.428 nan 3.960 nan 0.000 0.287 82 G C -0.200 174.578 174.900 -0.202 0.000 1.036 82 G CA 0.460 45.265 45.100 -0.491 0.000 0.887 82 G HN 0.327 8.588 8.290 -0.048 0.000 0.505 83 D N -4.393 115.963 120.400 -0.073 0.000 2.955 83 D HA -0.426 nan 4.640 nan 0.000 0.226 83 D C -0.792 175.514 176.300 0.010 0.000 1.178 83 D CA 1.368 55.345 54.000 -0.039 0.000 0.808 83 D CB 0.052 40.804 40.800 -0.080 0.000 1.099 83 D HN 0.205 8.531 8.370 -0.058 0.009 0.421 84 L N -0.791 120.477 121.223 0.075 0.000 2.418 84 L HA 0.117 nan 4.340 nan 0.000 0.265 84 L C -0.676 176.275 176.870 0.136 0.000 1.143 84 L CA -2.062 52.838 54.840 0.100 0.000 0.809 84 L CB 0.066 42.200 42.059 0.126 0.000 1.124 84 L HN -0.528 7.597 8.230 0.106 0.169 0.456 85 P HA -0.075 nan 4.420 nan 0.000 0.217 85 P C -1.245 176.140 177.300 0.141 0.000 1.150 85 P CA 1.162 64.348 63.100 0.142 0.000 0.832 85 P CB 0.393 32.181 31.700 0.147 0.000 0.787 86 A N -1.520 121.439 122.820 0.232 0.000 2.593 86 A HA 0.275 nan 4.320 nan 0.000 0.304 86 A C -1.869 175.829 177.584 0.190 0.000 1.233 86 A CA -1.211 50.892 52.037 0.110 0.000 0.661 86 A CB 2.056 21.027 19.000 -0.048 0.000 1.338 86 A HN -0.626 7.776 8.150 0.456 0.021 0.495 87 R N -1.281 119.249 120.500 0.050 0.000 2.349 87 R HA 0.334 nan 4.340 nan 0.000 0.299 87 R C -0.532 175.766 176.300 -0.003 0.000 1.027 87 R CA -0.266 55.896 56.100 0.103 0.000 0.958 87 R CB 1.181 31.511 30.300 0.049 0.000 1.047 87 R HN 0.356 8.608 8.270 -0.030 0.000 0.468 88 Y N 2.510 122.818 120.300 0.013 0.000 2.364 88 Y HA 0.345 nan 4.550 nan 0.000 0.340 88 Y C -1.538 174.442 175.900 0.134 0.000 0.975 88 Y CA -1.670 56.458 58.100 0.046 0.000 1.089 88 Y CB 2.089 40.553 38.460 0.006 0.000 1.192 88 Y HN 0.543 9.025 8.280 0.336 0.000 0.454 89 E N 3.693 124.007 120.200 0.190 0.000 2.259 89 E HA 0.354 nan 4.350 nan 0.000 0.281 89 E C -1.442 175.221 176.600 0.106 0.000 1.027 89 E CA -2.071 54.414 56.400 0.141 0.000 0.838 89 E CB 2.427 32.159 29.700 0.053 0.000 1.066 89 E HN 0.269 8.682 8.360 0.088 0.000 0.401 90 A N 6.718 129.537 122.820 -0.003 0.000 2.444 90 A HA 0.164 nan 4.320 nan 0.000 0.287 90 A C -0.722 176.742 177.584 -0.200 0.000 1.195 90 A CA 0.408 52.224 52.037 -0.368 0.000 0.858 90 A CB -0.176 18.593 19.000 -0.384 0.000 1.117 90 A HN 0.623 8.820 8.150 0.078 0.000 0.521 91 V N 3.885 123.707 119.914 -0.154 0.000 2.341 91 V HA 0.007 nan 4.120 nan 0.000 0.240 91 V C -1.523 174.539 176.094 -0.053 0.000 1.035 91 V CA 1.714 63.991 62.300 -0.040 0.000 1.033 91 V CB 1.121 32.979 31.823 0.059 0.000 0.678 91 V HN 0.213 8.284 8.190 -0.198 0.000 0.464 92 Q N -5.661 114.095 119.800 -0.074 0.000 2.626 92 Q HA 0.765 nan 4.340 nan 0.000 0.300 92 Q C -2.830 173.126 176.000 -0.073 0.000 0.988 92 Q CA -1.811 53.966 55.803 -0.045 0.000 0.761 92 Q CB 3.593 32.364 28.738 0.055 0.000 1.494 92 Q HN -0.727 7.484 8.270 -0.099 0.000 0.439 93 L N -0.884 120.313 121.223 -0.043 0.000 2.445 93 L HA 0.821 nan 4.340 nan 0.000 0.262 93 L C -2.794 174.116 176.870 0.067 0.000 0.974 93 L CA -0.517 54.282 54.840 -0.068 0.000 0.822 93 L CB 3.260 45.207 42.059 -0.186 0.000 1.339 93 L HN 0.249 8.472 8.230 -0.011 0.000 0.409 94 H N -0.571 118.552 119.070 0.089 0.000 2.918 94 H HA 0.832 nan 4.556 nan 0.000 0.303 94 H C -2.875 172.514 175.328 0.103 0.000 1.380 94 H CA -1.436 54.673 56.048 0.101 0.000 1.134 94 H CB 3.276 33.097 29.762 0.099 0.000 1.842 94 H HN 0.507 8.660 8.280 -0.211 0.000 0.533 95 L N -3.561 117.847 121.223 0.309 0.000 2.359 95 L HA 0.639 nan 4.340 nan 0.000 0.256 95 L C -1.460 175.504 176.870 0.158 0.000 1.026 95 L CA -0.510 54.465 54.840 0.225 0.000 0.828 95 L CB 4.127 46.327 42.059 0.235 0.000 1.406 95 L HN -0.202 8.274 8.230 0.411 0.000 0.413 96 H N -1.316 117.955 119.070 0.335 0.000 2.600 96 H HA 0.742 nan 4.556 nan 0.000 0.357 96 H C -1.660 173.848 175.328 0.301 0.000 1.106 96 H CA -0.604 55.547 56.048 0.172 0.000 1.193 96 H CB 2.976 32.778 29.762 0.066 0.000 1.594 96 H HN 0.435 8.917 8.280 0.337 0.000 0.526 97 W N 0.788 122.145 121.300 0.094 0.000 3.003 97 W HA 0.585 nan 4.660 nan 0.000 0.362 97 W C -2.582 173.991 176.519 0.090 0.000 1.213 97 W CA -1.203 56.195 57.345 0.088 0.000 1.157 97 W CB 2.289 31.746 29.460 -0.004 0.000 1.493 97 W HN 0.894 9.222 8.180 -0.403 -0.389 0.589 98 S N -1.495 114.436 115.700 0.385 0.000 3.642 98 S HA 0.246 nan 4.470 nan 0.000 0.312 98 S C -0.468 174.321 174.600 0.314 0.000 1.117 98 S CA -2.318 56.014 58.200 0.219 0.000 1.104 98 S CB 1.368 64.653 63.200 0.143 0.000 1.397 98 S HN -0.363 8.317 8.310 0.617 0.000 0.756 99 N N -0.198 118.639 118.700 0.229 0.000 2.336 99 N HA 0.017 nan 4.740 nan 0.000 0.177 99 N C 0.195 175.887 175.510 0.302 0.000 1.018 99 N CA 0.837 54.014 53.050 0.212 0.000 0.878 99 N CB 1.250 39.810 38.487 0.122 0.000 0.997 99 N HN 0.338 8.817 8.380 0.165 0.000 0.433 100 G N -1.251 107.711 108.800 0.270 0.000 3.176 100 G HA2 0.254 nan 3.960 nan 0.000 0.272 100 G HA3 0.254 nan 3.960 nan 0.000 0.272 100 G C -1.894 173.028 174.900 0.037 0.000 1.349 100 G CA -0.466 44.750 45.100 0.194 0.000 0.953 100 G HN -0.377 8.044 8.290 0.218 0.000 0.559 101 N N -2.668 115.982 118.700 -0.084 0.000 2.520 101 N HA -0.134 nan 4.740 nan 0.000 0.185 101 N C -1.324 174.122 175.510 -0.107 0.000 1.068 101 N CA 1.067 54.005 53.050 -0.187 0.000 0.911 101 N CB 0.186 38.577 38.487 -0.159 0.000 0.961 101 N HN 0.088 8.446 8.380 -0.036 0.000 0.446 102 D N -6.337 114.033 120.400 -0.051 0.000 2.531 102 D HA 0.106 nan 4.640 nan 0.000 0.244 102 D C -1.156 175.144 176.300 0.000 0.000 1.090 102 D CA -1.168 52.809 54.000 -0.038 0.000 0.989 102 D CB 1.982 42.738 40.800 -0.073 0.000 1.433 102 D HN -0.751 7.549 8.370 -0.029 0.052 0.492 103 N N -4.264 114.432 118.700 -0.007 0.000 2.725 103 N HA -0.421 nan 4.740 nan 0.000 0.249 103 N C 0.251 175.781 175.510 0.034 0.000 1.103 103 N CA 1.309 54.297 53.050 -0.102 0.000 0.707 103 N CB -0.801 37.588 38.487 -0.163 0.000 1.043 103 N HN 0.382 8.781 8.380 0.032 0.000 0.553 104 G N -4.582 104.309 108.800 0.151 0.000 2.833 104 G HA2 0.156 nan 3.960 nan 0.000 0.214 104 G HA3 0.156 nan 3.960 nan 0.000 0.214 104 G C -1.317 173.731 174.900 0.246 0.000 1.075 104 G CA -0.039 45.185 45.100 0.206 0.000 0.799 104 G HN 0.099 8.471 8.290 0.178 0.025 0.541 105 S N -0.200 115.679 115.700 0.299 0.000 2.578 105 S HA 0.194 nan 4.470 nan 0.000 0.283 105 S C 0.439 175.200 174.600 0.268 0.000 1.195 105 S CA -1.262 57.113 58.200 0.290 0.000 1.050 105 S CB 2.217 65.621 63.200 0.340 0.000 1.012 105 S HN -0.677 7.833 8.310 0.333 0.000 0.511 106 E N 4.959 125.257 120.200 0.163 0.000 2.016 106 E HA -0.274 nan 4.350 nan 0.000 0.190 106 E C 0.958 177.535 176.600 -0.039 0.000 0.985 106 E CA 2.556 58.981 56.400 0.043 0.000 0.802 106 E CB 0.397 30.047 29.700 -0.084 0.000 0.762 106 E HN 0.041 8.600 8.360 0.171 -0.097 0.448 107 H N -2.360 116.679 119.070 -0.053 0.000 2.639 107 H HA 0.063 nan 4.556 nan 0.000 0.373 107 H C -0.914 174.270 175.328 -0.240 0.000 1.372 107 H CA 2.247 58.207 56.048 -0.147 0.000 1.448 107 H CB 1.238 30.936 29.762 -0.106 0.000 1.544 107 H HN -0.208 8.578 8.280 0.276 -0.341 0.615 108 S N -2.932 112.682 115.700 -0.142 0.000 2.541 108 S HA 0.549 nan 4.470 nan 0.000 0.271 108 S C -1.712 172.820 174.600 -0.114 0.000 1.133 108 S CA -0.626 57.420 58.200 -0.256 0.000 0.876 108 S CB 2.609 65.434 63.200 -0.625 0.000 1.105 108 S HN -0.058 8.199 8.310 -0.088 0.000 0.470 109 I N 1.451 122.015 120.570 -0.010 0.000 2.359 109 I HA 0.204 nan 4.170 nan 0.000 0.284 109 I C -0.534 175.544 176.117 -0.065 0.000 1.018 109 I CA -0.317 60.952 61.300 -0.051 0.000 1.173 109 I CB 0.720 38.782 38.000 0.103 0.000 1.326 109 I HN -0.068 8.187 8.210 0.075 0.000 0.462 110 D N 9.403 129.730 120.400 -0.122 0.000 2.739 110 D HA -0.343 nan 4.640 nan 0.000 0.240 110 D C 0.564 176.818 176.300 -0.076 0.000 1.114 110 D CA 1.333 55.277 54.000 -0.094 0.000 0.695 110 D CB -2.336 38.427 40.800 -0.061 0.000 1.078 110 D HN 1.057 9.321 8.370 -0.176 0.000 0.434 111 G N -3.790 104.958 108.800 -0.087 0.000 2.189 111 G HA2 -0.584 nan 3.960 nan 0.000 0.267 111 G HA3 -0.584 nan 3.960 nan 0.000 0.267 111 G C -1.262 173.634 174.900 -0.006 0.000 0.975 111 G CA 0.286 45.361 45.100 -0.042 0.000 0.644 111 G HN 0.443 8.970 8.290 -0.116 -0.307 0.537 112 R N 0.940 121.395 120.500 -0.075 0.000 2.265 112 R HA 0.220 nan 4.340 nan 0.000 0.319 112 R C -1.110 175.085 176.300 -0.174 0.000 1.006 112 R CA -1.097 54.928 56.100 -0.126 0.000 0.880 112 R CB 1.207 31.361 30.300 -0.244 0.000 1.077 112 R HN -0.784 7.248 8.270 -0.092 0.183 0.454 113 H N 4.366 123.319 119.070 -0.196 0.000 2.502 113 H HA 0.348 nan 4.556 nan 0.000 0.338 113 H C -0.387 174.814 175.328 -0.211 0.000 1.155 113 H CA -0.984 55.028 56.048 -0.060 0.000 1.237 113 H CB 2.432 32.193 29.762 -0.002 0.000 1.534 113 H HN 0.323 8.659 8.280 0.093 0.000 0.523 114 F N -0.896 119.126 119.950 0.120 0.000 2.544 114 F HA 0.321 nan 4.527 nan 0.000 0.378 114 F C -0.314 175.506 175.800 0.033 0.000 1.112 114 F CA -1.422 56.606 58.000 0.047 0.000 1.115 114 F CB 1.790 40.810 39.000 0.034 0.000 1.436 114 F HN 0.503 9.158 8.300 0.592 0.000 0.496 115 A N -0.930 121.983 122.820 0.154 0.000 1.873 115 A HA -0.059 nan 4.320 nan 0.000 0.215 115 A C -0.918 176.779 177.584 0.189 0.000 1.186 115 A CA 2.884 54.910 52.037 -0.019 0.000 0.616 115 A CB 0.523 19.242 19.000 -0.468 0.000 0.823 115 A HN 0.073 8.336 8.150 0.189 0.000 0.442 116 M N -7.397 112.310 119.600 0.179 0.000 2.779 116 M HA 0.470 nan 4.480 nan 0.000 0.277 116 M C -2.231 174.181 176.300 0.187 0.000 1.284 116 M CA -0.669 54.766 55.300 0.226 0.000 0.801 116 M CB 5.476 38.152 32.600 0.127 0.000 1.712 116 M HN -0.774 7.597 8.290 0.135 0.000 0.453 117 E N -0.943 119.378 120.200 0.201 0.000 2.291 117 E HA 0.567 nan 4.350 nan 0.000 0.276 117 E C -2.510 174.159 176.600 0.114 0.000 0.896 117 E CA -0.713 55.786 56.400 0.166 0.000 0.774 117 E CB 4.250 34.057 29.700 0.179 0.000 1.227 117 E HN 0.358 8.866 8.360 0.247 0.000 0.413 118 M N 6.806 126.511 119.600 0.176 0.000 2.238 118 M HA 0.447 nan 4.480 nan 0.000 0.350 118 M C -1.960 174.506 176.300 0.276 0.000 1.138 118 M CA -0.709 54.695 55.300 0.173 0.000 1.040 118 M CB 3.053 35.794 32.600 0.235 0.000 1.639 118 M HN 0.562 9.002 8.290 0.249 0.000 0.451 119 H N 6.216 125.325 119.070 0.065 0.000 2.539 119 H HA 0.541 nan 4.556 nan 0.000 0.332 119 H C -1.030 174.228 175.328 -0.116 0.000 1.031 119 H CA -1.871 54.168 56.048 -0.016 0.000 1.206 119 H CB 2.703 32.367 29.762 -0.165 0.000 1.446 119 H HN 1.074 9.205 8.280 -0.064 0.111 0.496 120 I N 5.037 125.705 120.570 0.163 0.000 2.359 120 I HA 0.246 nan 4.170 nan 0.000 0.284 120 I C -1.308 174.858 176.117 0.083 0.000 1.018 120 I CA -0.768 60.583 61.300 0.085 0.000 1.173 120 I CB 0.339 38.477 38.000 0.231 0.000 1.326 120 I HN 0.395 8.760 8.210 0.259 0.000 0.462 121 V N 8.086 127.975 119.914 -0.043 0.000 2.546 121 V HA 0.308 nan 4.120 nan 0.000 0.284 121 V C -0.936 175.136 176.094 -0.038 0.000 1.050 121 V CA -0.857 61.434 62.300 -0.015 0.000 0.981 121 V CB 0.235 32.017 31.823 -0.068 0.000 0.990 121 V HN 0.662 8.804 8.190 -0.081 0.000 0.474 122 H N 5.572 124.726 119.070 0.139 0.000 2.609 122 H HA 0.518 nan 4.556 nan 0.000 0.344 122 H C -1.511 174.054 175.328 0.395 0.000 1.040 122 H CA -1.329 54.851 56.048 0.219 0.000 1.216 122 H CB 3.226 33.078 29.762 0.150 0.000 1.529 122 H HN 0.378 8.879 8.280 0.367 0.000 0.519 123 K N 3.521 124.115 120.400 0.324 0.000 2.227 123 K HA 0.226 nan 4.320 nan 0.000 0.280 123 K C -1.524 175.008 176.600 -0.114 0.000 1.041 123 K CA -1.543 54.787 56.287 0.071 0.000 0.905 123 K CB 1.753 34.274 32.500 0.034 0.000 1.068 123 K HN 0.479 8.864 8.250 0.226 0.000 0.470 124 K N 7.366 127.533 120.400 -0.389 0.000 2.453 124 K HA -0.161 nan 4.320 nan 0.000 0.280 124 K C -0.756 175.544 176.600 -0.499 0.000 1.045 124 K CA 1.310 57.049 56.287 -0.913 0.000 1.059 124 K CB 0.132 32.190 32.500 -0.737 0.000 0.901 124 K HN 0.056 8.093 8.250 -0.355 0.000 0.475 141 F N 0.190 120.234 119.950 0.155 0.000 2.507 141 F HA 0.393 nan 4.527 nan 0.000 0.325 141 F C -2.155 173.564 175.800 -0.135 0.000 1.116 141 F CA -2.125 55.917 58.000 0.070 0.000 0.930 141 F CB 3.910 42.880 39.000 -0.052 0.000 1.146 141 F HN -0.519 7.885 8.300 0.174 0.000 0.447 142 A N 4.092 126.922 122.820 0.018 0.000 2.285 142 A HA 0.743 nan 4.320 nan 0.000 0.310 142 A C -2.180 175.247 177.584 -0.261 0.000 1.266 142 A CA -1.454 50.347 52.037 -0.392 0.000 0.832 142 A CB 1.381 19.861 19.000 -0.866 0.000 1.163 142 A HN 0.679 9.017 8.150 0.313 0.000 0.499 143 V N 4.683 124.304 119.914 -0.488 0.000 2.384 143 V HA 0.481 nan 4.120 nan 0.000 0.287 143 V C -1.330 174.557 176.094 -0.345 0.000 1.020 143 V CA -1.149 60.848 62.300 -0.504 0.000 0.850 143 V CB 1.481 32.621 31.823 -1.139 0.000 0.987 143 V HN 0.107 7.920 8.190 -0.630 0.000 0.436 144 L N 6.422 127.604 121.223 -0.068 0.000 2.255 144 L HA 0.607 nan 4.340 nan 0.000 0.289 144 L C -1.358 175.643 176.870 0.218 0.000 1.046 144 L CA -0.950 53.927 54.840 0.061 0.000 0.816 144 L CB -0.045 42.148 42.059 0.224 0.000 1.197 144 L HN 0.527 8.790 8.230 0.055 0.000 0.427 145 A N 4.659 127.587 122.820 0.180 0.000 2.288 145 A HA 0.782 nan 4.320 nan 0.000 0.320 145 A C -2.078 175.555 177.584 0.081 0.000 1.217 145 A CA -1.623 50.641 52.037 0.377 0.000 0.840 145 A CB 2.250 21.550 19.000 0.500 0.000 1.179 145 A HN 0.924 9.121 8.150 0.079 0.000 0.504 146 F N 2.448 122.560 119.950 0.270 0.000 2.532 146 F HA 0.528 nan 4.527 nan 0.000 0.321 146 F C -1.086 174.745 175.800 0.051 0.000 1.089 146 F CA -1.537 56.550 58.000 0.146 0.000 0.926 146 F CB 3.828 42.880 39.000 0.088 0.000 1.168 146 F HN 0.378 9.031 8.300 0.587 0.000 0.459 147 M N 0.471 120.108 119.600 0.063 0.000 2.367 147 M HA 0.586 nan 4.480 nan 0.000 0.339 147 M C -1.299 174.924 176.300 -0.129 0.000 1.177 147 M CA -1.215 53.974 55.300 -0.185 0.000 1.068 147 M CB 1.107 33.196 32.600 -0.851 0.000 1.602 147 M HN 0.658 8.975 8.290 0.044 0.000 0.457 148 I N 1.401 121.930 120.570 -0.069 0.000 2.433 148 I HA 0.475 nan 4.170 nan 0.000 0.292 148 I C -1.880 174.224 176.117 -0.023 0.000 1.001 148 I CA -0.897 60.358 61.300 -0.075 0.000 1.119 148 I CB 2.532 40.457 38.000 -0.125 0.000 1.289 148 I HN 0.419 8.625 8.210 -0.007 0.000 0.438 149 E N 7.329 127.509 120.200 -0.032 0.000 2.207 149 E HA 0.422 nan 4.350 nan 0.000 0.270 149 E C -2.068 174.461 176.600 -0.118 0.000 0.927 149 E CA -2.261 54.144 56.400 0.009 0.000 0.799 149 E CB 4.005 33.769 29.700 0.106 0.000 1.172 149 E HN 0.531 8.847 8.360 -0.074 0.000 0.404 150 V N 3.594 123.398 119.914 -0.183 0.000 2.743 150 V HA 0.188 nan 4.120 nan 0.000 0.301 150 V C -0.003 176.003 176.094 -0.147 0.000 1.057 150 V CA -0.139 62.031 62.300 -0.218 0.000 1.006 150 V CB 0.725 32.341 31.823 -0.345 0.000 1.024 150 V HN 0.493 8.577 8.190 -0.176 0.000 0.473 151 D N 1.679 121.973 120.400 -0.175 0.000 2.433 151 D HA 0.204 nan 4.640 nan 0.000 0.211 151 D C -0.536 175.734 176.300 -0.050 0.000 1.114 151 D CA 0.450 54.322 54.000 -0.213 0.000 0.837 151 D CB 1.061 41.805 40.800 -0.093 0.000 0.984 151 D HN 0.308 8.617 8.370 -0.102 0.000 0.505 152 K N -0.230 120.182 120.400 0.019 0.000 2.270 152 K HA 0.179 nan 4.320 nan 0.000 0.255 152 K C -1.189 175.535 176.600 0.208 0.000 0.936 152 K CA -0.813 55.554 56.287 0.133 0.000 0.809 152 K CB 1.448 33.987 32.500 0.064 0.000 1.131 152 K HN -0.587 7.641 8.250 -0.037 0.000 0.427 153 V N 2.469 122.511 119.914 0.213 0.000 2.614 153 V HA -0.081 nan 4.120 nan 0.000 0.291 153 V C -0.223 175.931 176.094 0.100 0.000 1.049 153 V CA 0.003 62.388 62.300 0.141 0.000 1.038 153 V CB 0.337 32.181 31.823 0.035 0.000 0.980 153 V HN 0.208 8.504 8.190 0.177 0.000 0.481 154 N N 6.877 125.639 118.700 0.103 0.000 2.527 154 N HA 0.126 nan 4.740 nan 0.000 0.236 154 N C 0.873 176.464 175.510 0.136 0.000 0.999 154 N CA -0.588 52.526 53.050 0.107 0.000 0.935 154 N CB 0.880 39.422 38.487 0.091 0.000 1.132 154 N HN 0.017 8.804 8.380 0.115 -0.337 0.511 155 K N 6.672 127.131 120.400 0.099 0.000 2.113 155 K HA -0.311 nan 4.320 nan 0.000 0.208 155 K C 1.917 178.574 176.600 0.095 0.000 1.047 155 K CA 3.096 59.432 56.287 0.081 0.000 0.928 155 K CB -0.270 32.263 32.500 0.054 0.000 0.716 155 K HN 0.313 8.612 8.250 0.081 0.000 0.446 156 G N -1.131 107.738 108.800 0.116 0.000 2.462 156 G HA2 -0.180 nan 3.960 nan 0.000 0.220 156 G HA3 -0.180 nan 3.960 nan 0.000 0.220 156 G C 0.531 175.468 174.900 0.061 0.000 1.121 156 G CA 1.633 46.785 45.100 0.086 0.000 0.758 156 G HN 0.356 8.738 8.290 0.123 -0.018 0.559 157 F N -0.920 119.039 119.950 0.015 0.000 2.776 157 F HA 0.228 nan 4.527 nan 0.000 0.300 157 F C 0.785 176.597 175.800 0.020 0.000 1.116 157 F CA 0.685 58.702 58.000 0.030 0.000 1.375 157 F CB 0.626 39.666 39.000 0.066 0.000 1.109 157 F HN -0.518 8.063 8.300 0.381 -0.052 0.585 158 Q N -0.222 119.662 119.800 0.139 0.000 2.096 158 Q HA -0.196 nan 4.340 nan 0.000 0.204 158 Q C -0.787 175.221 176.000 0.013 0.000 0.982 158 Q CA 4.705 60.547 55.803 0.066 0.000 0.850 158 Q CB -2.794 25.971 28.738 0.044 0.000 0.901 158 Q HN -0.460 7.722 8.270 0.143 0.174 0.422 159 P HA -0.191 nan 4.420 nan 0.000 0.215 159 P C 1.551 178.825 177.300 -0.043 0.000 1.153 159 P CA 3.132 66.222 63.100 -0.017 0.000 0.853 159 P CB -0.555 31.144 31.700 -0.001 0.000 0.788 160 L N -2.759 118.421 121.223 -0.071 0.000 2.027 160 L HA -0.317 nan 4.340 nan 0.000 0.206 160 L C 1.906 178.676 176.870 -0.165 0.000 1.074 160 L CA 2.727 57.504 54.840 -0.105 0.000 0.745 160 L CB -0.091 41.899 42.059 -0.114 0.000 0.898 160 L HN -0.750 7.432 8.230 -0.080 0.000 0.433 161 V N -1.630 118.205 119.914 -0.131 0.000 2.287 161 V HA -0.551 nan 4.120 nan 0.000 0.248 161 V C 2.874 178.858 176.094 -0.183 0.000 1.053 161 V CA 4.342 66.511 62.300 -0.218 0.000 1.027 161 V CB -0.610 31.168 31.823 -0.076 0.000 0.646 161 V HN -0.377 7.794 8.190 -0.031 0.000 0.447 162 E N -0.998 119.139 120.200 -0.104 0.000 2.160 162 E HA -0.352 nan 4.350 nan 0.000 0.195 162 E C 1.642 178.189 176.600 -0.087 0.000 0.991 162 E CA 2.813 59.164 56.400 -0.081 0.000 0.810 162 E CB -0.215 29.456 29.700 -0.049 0.000 0.742 162 E HN 0.003 8.319 8.360 -0.073 0.000 0.466 163 A N -3.269 119.493 122.820 -0.097 0.000 2.218 163 A HA 0.040 nan 4.320 nan 0.000 0.209 163 A C 1.197 178.715 177.584 -0.109 0.000 1.168 163 A CA 1.123 53.111 52.037 -0.082 0.000 0.804 163 A CB -0.307 18.659 19.000 -0.057 0.000 0.834 163 A HN -0.638 7.328 8.150 -0.104 0.122 0.482 164 L N -1.409 119.708 121.223 -0.177 0.000 2.027 164 L HA -0.242 nan 4.340 nan 0.000 0.206 164 L C -0.806 175.989 176.870 -0.126 0.000 1.074 164 L CA 4.477 59.192 54.840 -0.209 0.000 0.745 164 L CB -2.248 39.585 42.059 -0.376 0.000 0.898 164 L HN -0.492 7.449 8.230 -0.206 0.165 0.433 165 P HA -0.182 nan 4.420 nan 0.000 0.220 165 P C 1.005 178.289 177.300 -0.027 0.000 1.144 165 P CA 2.592 65.659 63.100 -0.054 0.000 0.800 165 P CB -0.551 31.119 31.700 -0.051 0.000 0.772 166 S N -3.203 112.476 115.700 -0.035 0.000 2.425 166 S HA -0.103 nan 4.470 nan 0.000 0.225 166 S C 0.170 174.766 174.600 -0.007 0.000 1.024 166 S CA 2.545 60.734 58.200 -0.018 0.000 0.951 166 S CB 0.867 64.055 63.200 -0.021 0.000 0.796 166 S HN -0.460 7.771 8.310 -0.053 0.047 0.498 167 I N -4.638 115.923 120.570 -0.015 0.000 3.850 167 I HA 0.281 nan 4.170 nan 0.000 0.333 167 I C -0.084 176.043 176.117 0.016 0.000 1.511 167 I CA -1.512 59.788 61.300 -0.000 0.000 1.199 167 I CB -0.419 37.577 38.000 -0.006 0.000 1.217 167 I HN -0.684 7.406 8.210 -0.036 0.099 0.423 168 S N 1.569 117.295 115.700 0.043 0.000 2.359 168 S HA -0.323 nan 4.470 nan 0.000 0.224 168 S C -0.102 174.604 174.600 0.176 0.000 1.035 168 S CA 3.093 61.374 58.200 0.134 0.000 1.018 168 S CB 0.259 63.560 63.200 0.169 0.000 0.876 168 S HN 0.024 8.255 8.310 0.029 0.095 0.448 169 K N 0.241 120.691 120.400 0.083 0.000 2.218 169 K HA 0.300 nan 4.320 nan 0.000 0.276 169 K C -2.267 174.336 176.600 0.005 0.000 1.022 169 K CA -2.715 53.597 56.287 0.043 0.000 0.946 169 K CB 0.534 33.040 32.500 0.010 0.000 1.000 169 K HN -0.664 7.619 8.250 0.055 0.000 0.468 170 P HA -0.136 nan 4.420 nan 0.000 0.265 170 P C -0.980 176.215 177.300 -0.176 0.000 1.193 170 P CA 1.241 64.216 63.100 -0.208 0.000 0.765 170 P CB 0.153 31.675 31.700 -0.295 0.000 0.823 171 H N -3.068 115.995 119.070 -0.012 0.000 3.641 171 H HA -0.443 nan 4.556 nan 0.000 0.193 171 H C -0.208 175.122 175.328 0.002 0.000 1.013 171 H CA 0.971 57.015 56.048 -0.007 0.000 1.212 171 H CB -0.881 28.874 29.762 -0.012 0.000 1.089 171 H HN 0.852 8.861 8.280 -0.286 0.100 0.339 172 S N -0.264 115.483 115.700 0.078 0.000 2.576 172 S HA -0.042 nan 4.470 nan 0.000 0.272 172 S C -0.787 173.844 174.600 0.051 0.000 1.352 172 S CA 2.180 60.412 58.200 0.054 0.000 1.021 172 S CB 1.235 64.453 63.200 0.030 0.000 0.887 172 S HN -0.552 7.705 8.310 0.036 0.074 0.542 173 T N 2.499 117.076 114.554 0.038 0.000 2.900 173 T HA 0.532 nan 4.350 nan 0.000 0.295 173 T C -1.465 173.248 174.700 0.020 0.000 1.044 173 T CA -0.729 61.391 62.100 0.034 0.000 0.995 173 T CB 3.573 72.461 68.868 0.034 0.000 1.072 173 T HN 0.123 8.382 8.240 0.032 0.000 0.473 174 S N 1.034 116.746 115.700 0.019 0.000 2.755 174 S HA 0.379 nan 4.470 nan 0.000 0.286 174 S C -2.065 172.544 174.600 0.015 0.000 1.207 174 S CA -0.295 57.910 58.200 0.010 0.000 0.892 174 S CB 1.121 64.321 63.200 -0.000 0.000 1.240 174 S HN 0.364 8.690 8.310 0.027 0.000 0.525 175 T N 1.602 116.161 114.554 0.008 0.000 2.933 175 T HA 0.290 nan 4.350 nan 0.000 0.305 175 T C -1.626 173.082 174.700 0.013 0.000 1.092 175 T CA -0.022 62.087 62.100 0.014 0.000 1.008 175 T CB 2.733 71.597 68.868 -0.005 0.000 1.102 175 T HN -0.210 8.030 8.240 -0.001 0.000 0.469 176 V N 4.494 124.433 119.914 0.042 0.000 2.439 176 V HA 0.329 nan 4.120 nan 0.000 0.282 176 V C -0.433 175.675 176.094 0.024 0.000 1.039 176 V CA -1.671 60.656 62.300 0.046 0.000 0.913 176 V CB 1.633 33.522 31.823 0.110 0.000 0.983 176 V HN 0.822 8.947 8.190 0.072 0.109 0.460 177 R N 5.047 125.549 120.500 0.003 0.000 2.811 177 R HA -0.119 nan 4.340 nan 0.000 0.265 177 R C -0.364 175.924 176.300 -0.019 0.000 1.026 177 R CA 0.070 56.159 56.100 -0.018 0.000 1.142 177 R CB 0.396 30.686 30.300 -0.017 0.000 1.027 177 R HN 0.348 8.619 8.270 0.002 0.000 0.465 178 E N 1.696 121.863 120.200 -0.056 0.000 2.905 178 E HA -0.275 nan 4.350 nan 0.000 0.240 178 E C -0.615 175.977 176.600 -0.012 0.000 0.990 178 E CA 1.785 58.140 56.400 -0.075 0.000 0.954 178 E CB -1.057 28.596 29.700 -0.077 0.000 0.908 178 E HN 0.443 8.768 8.360 -0.059 0.000 0.532 179 S N 4.260 119.983 115.700 0.037 0.000 2.615 179 S HA 0.492 nan 4.470 nan 0.000 0.269 179 S C -1.612 173.158 174.600 0.284 0.000 1.161 179 S CA -1.190 57.086 58.200 0.127 0.000 0.817 179 S CB 3.775 67.051 63.200 0.127 0.000 1.131 179 S HN 0.476 8.822 8.310 -0.018 -0.046 0.467 180 S N -1.290 114.533 115.700 0.204 0.000 2.607 180 S HA 0.475 nan 4.470 nan 0.000 0.303 180 S C 1.012 175.650 174.600 0.064 0.000 1.086 180 S CA -1.761 56.575 58.200 0.227 0.000 0.995 180 S CB 2.689 65.970 63.200 0.134 0.000 1.084 180 S HN 0.108 8.486 8.310 0.113 0.000 0.507 181 L N 1.113 122.308 121.223 -0.046 0.000 2.131 181 L HA -0.306 nan 4.340 nan 0.000 0.210 181 L C 1.949 178.779 176.870 -0.066 0.000 1.092 181 L CA 3.035 57.722 54.840 -0.254 0.000 0.759 181 L CB -0.521 41.185 42.059 -0.589 0.000 0.903 181 L HN 0.919 9.178 8.230 0.049 0.000 0.435 182 Q N -0.098 119.741 119.800 0.065 0.000 2.077 182 Q HA -0.396 nan 4.340 nan 0.000 0.206 182 Q C 2.487 178.488 176.000 0.001 0.000 0.989 182 Q CA 3.344 59.193 55.803 0.077 0.000 0.853 182 Q CB -0.271 28.524 28.738 0.095 0.000 0.907 182 Q HN -0.172 8.134 8.270 0.090 0.017 0.418 183 D N -1.740 118.658 120.400 -0.003 0.000 2.309 183 D HA -0.208 nan 4.640 nan 0.000 0.212 183 D C 0.939 177.229 176.300 -0.017 0.000 0.968 183 D CA 2.498 56.496 54.000 -0.003 0.000 0.882 183 D CB -0.383 40.423 40.800 0.009 0.000 0.918 183 D HN -0.315 8.061 8.370 0.010 0.000 0.503 184 M N -3.630 115.914 119.600 -0.094 0.000 2.435 184 M HA -0.168 nan 4.480 nan 0.000 0.265 184 M C 0.312 176.582 176.300 -0.051 0.000 1.104 184 M CA 1.226 56.453 55.300 -0.121 0.000 1.140 184 M CB 1.034 33.387 32.600 -0.412 0.000 1.372 184 M HN -0.760 7.299 8.290 -0.119 0.160 0.456 185 L N -1.175 119.943 121.223 -0.175 0.000 2.421 185 L HA 0.241 nan 4.340 nan 0.000 0.263 185 L C -0.803 175.975 176.870 -0.153 0.000 1.122 185 L CA -1.806 52.841 54.840 -0.322 0.000 0.804 185 L CB -0.971 40.852 42.059 -0.394 0.000 1.150 185 L HN -0.671 7.367 8.230 -0.141 0.107 0.457 186 P HA 0.015 nan 4.420 nan 0.000 0.313 186 P C 0.048 177.330 177.300 -0.031 0.000 1.419 186 P CA 0.354 63.433 63.100 -0.035 0.000 0.842 186 P CB 0.729 32.438 31.700 0.016 0.000 2.041 187 T N -4.176 110.355 114.554 -0.039 0.000 8.535 187 T HA -0.261 nan 4.350 nan 0.000 0.414 187 T C 0.626 175.422 174.700 0.161 0.000 1.445 187 T CA 1.932 64.066 62.100 0.057 0.000 2.473 187 T CB -0.652 68.297 68.868 0.135 0.000 2.999 187 T HN 0.198 8.435 8.240 -0.004 0.000 1.303 188 K N 1.730 122.182 120.400 0.088 0.000 2.778 188 K HA 0.310 nan 4.320 nan 0.000 0.238 188 K C -1.563 175.125 176.600 0.146 0.000 1.233 188 K CA -1.278 55.087 56.287 0.131 0.000 1.195 188 K CB -1.872 30.684 32.500 0.093 0.000 1.743 188 K HN 0.275 8.545 8.250 0.034 0.000 0.418 189 Y N -3.573 116.857 120.300 0.217 0.000 2.732 189 Y HA -0.391 nan 4.550 nan 0.000 0.475 189 Y C -0.357 175.545 175.900 0.003 0.000 1.340 189 Y CA 2.270 60.472 58.100 0.171 0.000 2.437 189 Y CB -1.207 37.380 38.460 0.211 0.000 1.009 189 Y HN -0.355 8.119 8.280 0.325 0.000 0.521 190 T N 2.531 117.078 114.554 -0.012 0.000 2.729 190 T HA 0.438 nan 4.350 nan 0.000 0.296 190 T C -1.451 173.061 174.700 -0.315 0.000 0.928 190 T CA 1.153 62.994 62.100 -0.432 0.000 1.045 190 T CB -0.725 67.772 68.868 -0.618 0.000 0.902 190 T HN -0.088 8.207 8.240 0.091 0.000 0.500 191 Y N 2.206 122.150 120.300 -0.593 0.000 2.670 191 Y HA 0.873 nan 4.550 nan 0.000 0.334 191 Y C -2.903 172.514 175.900 -0.805 0.000 1.185 191 Y CA -2.937 54.700 58.100 -0.771 0.000 1.053 191 Y CB 2.199 40.115 38.460 -0.906 0.000 1.298 191 Y HN 0.273 8.033 8.280 -0.866 0.000 0.459 192 F N -1.764 118.251 119.950 0.108 0.000 2.508 192 F HA 0.686 nan 4.527 nan 0.000 0.325 192 F C -1.379 174.560 175.800 0.232 0.000 1.090 192 F CA -1.601 56.474 58.000 0.125 0.000 0.945 192 F CB 3.509 42.549 39.000 0.067 0.000 1.156 192 F HN 0.672 8.870 8.300 0.009 0.107 0.463 193 R N 2.255 123.034 120.500 0.465 0.000 2.561 193 R HA 0.782 nan 4.340 nan 0.000 0.297 193 R C -2.636 173.979 176.300 0.526 0.000 0.969 193 R CA -1.912 54.439 56.100 0.418 0.000 0.879 193 R CB 3.188 33.694 30.300 0.343 0.000 1.178 193 R HN 0.613 9.062 8.270 0.475 0.106 0.445 194 Y N 1.969 122.443 120.300 0.290 0.000 2.604 194 Y HA 0.307 nan 4.550 nan 0.000 0.331 194 Y C -3.063 173.004 175.900 0.279 0.000 1.158 194 Y CA -1.829 56.420 58.100 0.248 0.000 1.056 194 Y CB 2.259 40.799 38.460 0.133 0.000 1.330 194 Y HN 0.247 8.643 8.280 0.194 0.000 0.457 195 N N 1.659 120.526 118.700 0.279 0.000 2.530 195 N HA 0.342 nan 4.740 nan 0.000 0.273 195 N C -0.354 175.312 175.510 0.259 0.000 1.173 195 N CA 1.116 54.279 53.050 0.189 0.000 0.967 195 N CB 1.506 40.109 38.487 0.193 0.000 1.109 195 N HN 0.636 9.240 8.380 0.374 0.000 0.453 196 G N 0.289 109.236 108.800 0.245 0.000 2.635 196 G HA2 0.459 nan 3.960 nan 0.000 0.194 196 G HA3 0.459 nan 3.960 nan 0.000 0.194 196 G C -2.818 172.274 174.900 0.319 0.000 1.198 196 G CA 0.466 45.772 45.100 0.343 0.000 0.972 196 G HN 0.558 8.964 8.290 0.193 0.000 0.520 197 S N -2.027 113.927 115.700 0.423 0.000 2.688 197 S HA 0.632 nan 4.470 nan 0.000 0.275 197 S C -0.808 174.022 174.600 0.385 0.000 1.175 197 S CA -0.936 57.448 58.200 0.307 0.000 0.818 197 S CB 2.740 66.058 63.200 0.196 0.000 1.157 197 S HN -0.355 8.273 8.310 0.530 0.000 0.482 198 L N -0.022 121.322 121.223 0.202 0.000 2.473 198 L HA -0.008 nan 4.340 nan 0.000 0.268 198 L C 0.376 177.367 176.870 0.202 0.000 1.215 198 L CA 0.434 55.373 54.840 0.165 0.000 0.823 198 L CB 0.631 42.687 42.059 -0.005 0.000 1.099 198 L HN -0.159 8.154 8.230 0.137 0.000 0.483 199 T N -7.022 107.681 114.554 0.248 0.000 3.223 199 T HA 0.118 nan 4.350 nan 0.000 0.259 199 T C -1.013 173.789 174.700 0.169 0.000 1.015 199 T CA -0.779 61.455 62.100 0.223 0.000 0.908 199 T CB -0.313 68.688 68.868 0.221 0.000 1.054 199 T HN 0.118 8.549 8.240 0.317 0.000 0.567 200 T N -5.165 109.325 114.554 -0.107 0.000 2.933 200 T HA 0.501 nan 4.350 nan 0.000 0.305 200 T C -2.831 171.353 174.700 -0.861 0.000 1.092 200 T CA -2.917 58.759 62.100 -0.707 0.000 1.008 200 T CB 1.017 69.577 68.868 -0.514 0.000 1.102 200 T HN -0.743 7.371 8.240 -0.064 0.088 0.469 201 P HA -0.105 nan 4.420 nan 0.000 0.264 201 P C -0.499 176.466 177.300 -0.559 0.000 1.173 201 P CA 0.398 62.891 63.100 -1.012 0.000 0.761 201 P CB 0.303 31.096 31.700 -1.513 0.000 0.794 202 N N -0.068 118.461 118.700 -0.286 0.000 2.421 202 N HA -0.035 nan 4.740 nan 0.000 0.201 202 N C 0.048 175.482 175.510 -0.126 0.000 1.198 202 N CA -0.240 52.687 53.050 -0.205 0.000 0.838 202 N CB -0.418 38.014 38.487 -0.092 0.000 1.011 202 N HN 0.295 8.565 8.380 -0.184 0.000 0.463 203 c N -3.623 114.892 118.600 -0.141 0.000 4.167 203 c HA -0.384 nan 4.570 nan 0.000 0.302 203 c C -1.198 172.912 174.090 0.033 0.000 1.384 203 c CA -0.362 55.950 56.329 -0.028 0.000 2.041 203 c CB -2.971 39.551 42.510 0.020 0.000 1.303 203 c HN -0.229 7.683 8.230 -0.232 0.179 0.718 204 D N -0.538 119.887 120.400 0.041 0.000 2.487 204 D HA -0.114 nan 4.640 nan 0.000 0.243 204 D C 0.370 176.742 176.300 0.119 0.000 1.154 204 D CA 1.018 55.069 54.000 0.085 0.000 0.876 204 D CB 0.410 41.285 40.800 0.125 0.000 1.161 204 D HN -0.080 8.298 8.370 0.013 0.000 0.478 205 E N 3.375 123.642 120.200 0.111 0.000 2.515 205 E HA -0.015 nan 4.350 nan 0.000 0.315 205 E C -0.763 175.912 176.600 0.127 0.000 1.523 205 E CA 0.248 56.724 56.400 0.126 0.000 1.704 205 E CB -1.405 28.359 29.700 0.107 0.000 1.395 205 E HN 0.348 8.763 8.360 0.091 0.000 0.490 206 T N -4.238 110.406 114.554 0.150 0.000 3.584 206 T HA 0.271 nan 4.350 nan 0.000 0.259 206 T C -1.590 173.209 174.700 0.165 0.000 1.009 206 T CA -1.187 60.998 62.100 0.142 0.000 1.103 206 T CB -0.120 68.828 68.868 0.134 0.000 1.099 206 T HN -0.219 8.047 8.240 0.174 0.078 0.539 207 V N 1.706 121.688 119.914 0.113 0.000 2.735 207 V HA 0.824 nan 4.120 nan 0.000 0.310 207 V C -1.785 174.253 176.094 -0.093 0.000 1.061 207 V CA -1.432 60.856 62.300 -0.020 0.000 0.913 207 V CB 2.941 34.661 31.823 -0.171 0.000 1.005 207 V HN -0.517 7.750 8.190 0.129 0.000 0.428 208 I N 3.075 123.520 120.570 -0.209 0.000 2.354 208 I HA 0.527 nan 4.170 nan 0.000 0.286 208 I C -1.225 174.702 176.117 -0.316 0.000 1.007 208 I CA -2.396 58.801 61.300 -0.172 0.000 1.167 208 I CB -0.166 37.738 38.000 -0.161 0.000 1.320 208 I HN 0.628 8.690 8.210 -0.247 0.000 0.458 209 W N 7.926 129.027 121.300 -0.332 0.000 2.438 209 W HA 0.225 nan 4.660 nan 0.000 0.324 209 W C -0.914 175.471 176.519 -0.223 0.000 1.119 209 W CA -0.752 56.372 57.345 -0.368 0.000 1.221 209 W CB 1.960 30.989 29.460 -0.719 0.000 1.253 209 W HN 0.789 8.904 8.180 -0.109 0.000 0.555 210 T N 4.836 119.424 114.554 0.056 0.000 3.008 210 T HA 0.416 nan 4.350 nan 0.000 0.328 210 T C -1.983 172.629 174.700 -0.146 0.000 1.020 210 T CA 0.134 62.168 62.100 -0.110 0.000 1.043 210 T CB 0.389 69.079 68.868 -0.296 0.000 1.010 210 T HN 0.366 8.642 8.240 0.060 0.000 0.466 211 V N 7.132 127.015 119.914 -0.053 0.000 2.347 211 V HA 0.645 nan 4.120 nan 0.000 0.280 211 V C -0.772 175.264 176.094 -0.098 0.000 1.021 211 V CA -1.329 60.940 62.300 -0.051 0.000 0.847 211 V CB 0.845 32.653 31.823 -0.025 0.000 0.990 211 V HN 0.717 8.958 8.190 0.086 0.000 0.444 212 Y N 7.787 127.964 120.300 -0.206 0.000 2.309 212 Y HA -0.053 nan 4.550 nan 0.000 0.327 212 Y C -0.181 175.691 175.900 -0.045 0.000 1.172 212 Y CA 0.791 58.793 58.100 -0.163 0.000 1.280 212 Y CB 0.627 38.887 38.460 -0.334 0.000 1.234 212 Y HN 0.118 8.351 8.280 -0.079 0.000 0.512 213 K N 2.448 122.903 120.400 0.093 0.000 2.025 213 K HA -0.177 nan 4.320 nan 0.000 0.207 213 K C 0.342 177.002 176.600 0.101 0.000 1.049 213 K CA 1.346 57.703 56.287 0.118 0.000 0.933 213 K CB 0.477 32.973 32.500 -0.007 0.000 0.714 213 K HN -0.001 8.257 8.250 0.013 0.000 0.438 214 Q N 0.118 119.987 119.800 0.115 0.000 2.281 214 Q HA 0.086 nan 4.340 nan 0.000 0.267 214 Q C -1.696 174.353 176.000 0.082 0.000 1.053 214 Q CA -1.349 54.514 55.803 0.100 0.000 0.905 214 Q CB -0.010 28.795 28.738 0.112 0.000 1.195 214 Q HN 0.120 8.476 8.270 0.144 0.000 0.398 215 P HA 0.232 nan 4.420 nan 0.000 0.278 215 P C -1.342 175.966 177.300 0.012 0.000 1.258 215 P CA -1.161 61.909 63.100 -0.050 0.000 0.811 215 P CB 1.129 32.726 31.700 -0.171 0.000 1.063 216 I N 0.437 121.006 120.570 -0.003 0.000 2.396 216 I HA 0.071 nan 4.170 nan 0.000 0.292 216 I C -0.650 175.414 176.117 -0.088 0.000 0.999 216 I CA -0.370 60.912 61.300 -0.031 0.000 1.310 216 I CB 1.403 39.381 38.000 -0.037 0.000 1.404 216 I HN 0.590 8.795 8.210 -0.008 0.000 0.496 217 K N 6.953 127.308 120.400 -0.074 0.000 2.265 217 K HA 0.680 nan 4.320 nan 0.000 0.267 217 K C -0.698 175.830 176.600 -0.119 0.000 0.994 217 K CA -0.776 55.459 56.287 -0.087 0.000 0.860 217 K CB 1.107 33.586 32.500 -0.034 0.000 1.099 217 K HN 0.163 8.389 8.250 -0.041 0.000 0.448 218 I N -0.403 120.071 120.570 -0.160 0.000 2.846 218 I HA 0.613 nan 4.170 nan 0.000 0.307 218 I C -1.938 174.174 176.117 -0.007 0.000 1.053 218 I CA -2.820 58.410 61.300 -0.118 0.000 1.050 218 I CB 3.686 41.524 38.000 -0.269 0.000 1.239 218 I HN 0.342 8.452 8.210 -0.166 0.000 0.439 219 H N 1.806 120.869 119.070 -0.012 0.000 2.679 219 H HA -0.055 nan 4.556 nan 0.000 0.369 219 H C 0.708 176.074 175.328 0.063 0.000 1.178 219 H CA 0.998 57.059 56.048 0.020 0.000 1.419 219 H CB 1.775 31.557 29.762 0.033 0.000 1.458 219 H HN -0.128 8.530 8.280 0.174 -0.273 0.605 220 K N 4.189 124.621 120.400 0.053 0.000 2.103 220 K HA -0.476 nan 4.320 nan 0.000 0.207 220 K C 1.832 178.639 176.600 0.345 0.000 1.048 220 K CA 3.843 60.246 56.287 0.193 0.000 0.930 220 K CB -0.024 32.517 32.500 0.070 0.000 0.716 220 K HN 0.141 8.107 8.250 -0.473 0.000 0.444 221 N N -2.013 116.953 118.700 0.443 0.000 2.331 221 N HA -0.220 nan 4.740 nan 0.000 0.180 221 N C 2.485 178.087 175.510 0.153 0.000 1.019 221 N CA 3.162 56.343 53.050 0.219 0.000 0.881 221 N CB -0.081 38.463 38.487 0.096 0.000 0.972 221 N HN -0.177 8.732 8.380 0.904 0.014 0.435 222 Q N 0.120 120.040 119.800 0.201 0.000 2.137 222 Q HA -0.264 nan 4.340 nan 0.000 0.198 222 Q C 1.816 177.990 176.000 0.289 0.000 0.960 222 Q CA 2.472 58.387 55.803 0.187 0.000 0.847 222 Q CB 0.157 29.012 28.738 0.195 0.000 0.915 222 Q HN -0.628 7.676 8.270 0.270 0.128 0.448 223 F N 1.659 121.682 119.950 0.121 0.000 2.031 223 F HA -0.344 nan 4.527 nan 0.000 0.295 223 F C 1.514 177.379 175.800 0.107 0.000 1.133 223 F CA 2.770 60.808 58.000 0.063 0.000 1.188 223 F CB 0.230 39.225 39.000 -0.009 0.000 0.974 223 F HN -0.269 8.176 8.300 0.371 0.077 0.473 224 L N -3.107 118.046 121.223 -0.118 0.000 2.189 224 L HA -0.488 nan 4.340 nan 0.000 0.214 224 L C 1.903 178.677 176.870 -0.160 0.000 1.097 224 L CA 2.708 57.418 54.840 -0.218 0.000 0.764 224 L CB -0.923 41.130 42.059 -0.010 0.000 0.900 224 L HN 0.297 8.642 8.230 0.192 0.000 0.436 225 E N 0.233 120.384 120.200 -0.080 0.000 2.160 225 E HA -0.312 nan 4.350 nan 0.000 0.195 225 E C 2.121 178.568 176.600 -0.255 0.000 0.991 225 E CA 2.539 58.853 56.400 -0.143 0.000 0.810 225 E CB -0.593 29.013 29.700 -0.156 0.000 0.742 225 E HN -0.587 7.732 8.360 -0.003 0.040 0.466 226 F N -1.061 118.624 119.950 -0.441 0.000 2.724 226 F HA -0.270 nan 4.527 nan 0.000 0.297 226 F C 0.609 176.171 175.800 -0.397 0.000 1.200 226 F CA 1.055 58.690 58.000 -0.608 0.000 1.468 226 F CB -1.115 37.143 39.000 -1.236 0.000 1.116 226 F HN -0.534 7.779 8.300 0.064 0.025 0.599 227 K N -0.543 119.775 120.400 -0.137 0.000 3.555 227 K HA -0.674 nan 4.320 nan 0.000 0.248 227 K C 0.609 177.109 176.600 -0.166 0.000 0.928 227 K CA 2.980 59.193 56.287 -0.123 0.000 0.884 227 K CB -0.999 31.455 32.500 -0.076 0.000 1.747 227 K HN -0.211 7.956 8.250 -0.139 0.000 0.491 228 N N -3.537 115.045 118.700 -0.197 0.000 2.454 228 N HA 0.063 nan 4.740 nan 0.000 0.177 228 N C 0.145 175.528 175.510 -0.210 0.000 1.049 228 N CA 1.316 54.274 53.050 -0.153 0.000 0.887 228 N CB 1.618 40.016 38.487 -0.147 0.000 1.095 228 N HN -0.735 7.425 8.380 -0.202 0.099 0.446 229 L N -0.317 120.737 121.223 -0.280 0.000 2.375 229 L HA 0.275 nan 4.340 nan 0.000 0.271 229 L C -1.297 175.267 176.870 -0.510 0.000 1.107 229 L CA 0.539 55.249 54.840 -0.217 0.000 0.806 229 L CB 0.950 42.998 42.059 -0.019 0.000 1.146 229 L HN -0.190 7.895 8.230 -0.242 0.000 0.447 230 Y N -0.413 119.854 120.300 -0.055 0.000 2.499 230 Y HA 0.143 nan 4.550 nan 0.000 0.347 230 Y C -0.977 174.868 175.900 -0.091 0.000 0.987 230 Y CA -0.381 57.691 58.100 -0.046 0.000 1.044 230 Y CB 3.197 41.654 38.460 -0.004 0.000 1.245 230 Y HN -0.267 8.047 8.280 0.056 0.000 0.461 231 Y N -0.493 119.877 120.300 0.117 0.000 2.314 231 Y HA -0.157 nan 4.550 nan 0.000 0.294 231 Y C -0.132 175.751 175.900 -0.029 0.000 1.119 231 Y CA 2.500 60.605 58.100 0.008 0.000 1.179 231 Y CB 1.194 39.662 38.460 0.014 0.000 1.025 231 Y HN 0.364 8.844 8.280 0.334 0.000 0.541 232 D N -4.103 116.414 120.400 0.194 0.000 2.350 232 D HA 0.086 nan 4.640 nan 0.000 0.238 232 D C -0.662 175.658 176.300 0.033 0.000 0.989 232 D CA -2.035 52.012 54.000 0.079 0.000 0.921 232 D CB 1.578 42.419 40.800 0.068 0.000 1.297 232 D HN -0.674 7.857 8.370 0.269 0.000 0.490 237 Q N -1.914 117.792 119.800 -0.157 0.000 2.452 237 Q HA -0.412 nan 4.340 nan 0.000 0.318 237 Q C -0.447 175.404 176.000 -0.247 0.000 1.386 237 Q CA 1.157 56.715 55.803 -0.408 0.000 0.872 237 Q CB -1.357 26.879 28.738 -0.837 0.000 1.151 237 Q HN -0.076 7.932 8.270 -0.083 0.212 0.417 238 K N -2.914 117.500 120.400 0.023 0.000 2.313 238 K HA 0.020 nan 4.320 nan 0.000 0.197 238 K C -0.145 176.582 176.600 0.211 0.000 1.061 238 K CA 0.959 57.300 56.287 0.091 0.000 0.980 238 K CB 1.236 33.769 32.500 0.055 0.000 0.888 238 K HN -0.515 8.116 8.250 0.049 -0.351 0.502 239 L N 1.322 122.715 121.223 0.282 0.000 2.276 239 L HA 0.206 nan 4.340 nan 0.000 0.286 239 L C -2.388 174.698 176.870 0.360 0.000 1.024 239 L CA -1.344 53.675 54.840 0.297 0.000 0.826 239 L CB 1.227 43.438 42.059 0.253 0.000 1.211 239 L HN -0.360 8.355 8.230 0.270 -0.323 0.422 240 N N 6.087 124.903 118.700 0.194 0.000 2.479 240 N HA 0.078 nan 4.740 nan 0.000 0.257 240 N C -1.206 174.289 175.510 -0.025 0.000 1.232 240 N CA 1.160 54.135 53.050 -0.125 0.000 0.920 240 N CB 0.568 38.976 38.487 -0.132 0.000 1.105 240 N HN 0.325 8.821 8.380 0.194 0.000 0.444 241 M N 4.159 123.622 119.600 -0.227 0.000 2.156 241 M HA 0.039 nan 4.480 nan 0.000 0.345 241 M C -1.998 174.243 176.300 -0.099 0.000 1.398 241 M CA 0.733 55.782 55.300 -0.419 0.000 1.148 241 M CB -0.011 32.275 32.600 -0.525 0.000 1.663 241 M HN 0.485 8.467 8.290 -0.337 0.107 0.464 242 K N 1.203 121.519 120.400 -0.140 0.000 2.615 242 K HA 0.265 nan 4.320 nan 0.000 0.291 242 K C -1.126 175.375 176.600 -0.166 0.000 1.017 242 K CA -0.659 55.475 56.287 -0.255 0.000 0.882 242 K CB 2.930 35.455 32.500 0.042 0.000 1.522 242 K HN -0.161 8.169 8.250 0.133 0.000 0.412 243 D N -1.623 118.640 120.400 -0.229 0.000 2.772 243 D HA -0.366 nan 4.640 nan 0.000 0.233 243 D C -0.505 175.633 176.300 -0.271 0.000 1.143 243 D CA 2.070 55.978 54.000 -0.154 0.000 0.700 243 D CB -1.523 39.253 40.800 -0.040 0.000 1.076 243 D HN 0.462 8.675 8.370 -0.261 0.000 0.430 244 N N -3.480 114.922 118.700 -0.497 0.000 2.802 244 N HA 0.029 nan 4.740 nan 0.000 0.288 244 N C -1.866 173.071 175.510 -0.955 0.000 1.268 244 N CA -1.130 51.371 53.050 -0.915 0.000 1.035 244 N CB -1.230 36.915 38.487 -0.571 0.000 1.353 244 N HN -0.333 7.674 8.380 -0.595 0.016 0.522 245 V N -5.789 113.759 119.914 -0.610 0.000 2.815 245 V HA 0.630 nan 4.120 nan 0.000 0.314 245 V C -1.744 174.327 176.094 -0.038 0.000 1.064 245 V CA -2.701 59.465 62.300 -0.222 0.000 0.952 245 V CB 2.837 34.614 31.823 -0.077 0.000 1.020 245 V HN -0.726 7.063 8.190 -0.505 0.098 0.439 246 R N 4.393 124.955 120.500 0.103 0.000 2.407 246 R HA 0.493 nan 4.340 nan 0.000 0.303 246 R C -1.552 174.746 176.300 -0.003 0.000 0.981 246 R CA -2.615 53.565 56.100 0.134 0.000 0.905 246 R CB 1.780 32.209 30.300 0.215 0.000 1.099 246 R HN -0.042 8.524 8.270 0.031 -0.277 0.459 247 P HA 0.043 nan 4.420 nan 0.000 0.272 247 P C -1.131 176.126 177.300 -0.071 0.000 1.230 247 P CA -0.674 62.392 63.100 -0.057 0.000 0.788 247 P CB 0.619 32.270 31.700 -0.081 0.000 0.949 248 L N 0.002 121.192 121.223 -0.056 0.000 2.559 248 L HA -0.122 nan 4.340 nan 0.000 0.282 248 L C -0.233 176.578 176.870 -0.098 0.000 1.232 248 L CA 1.035 55.821 54.840 -0.091 0.000 0.885 248 L CB 0.189 42.210 42.059 -0.063 0.000 1.131 248 L HN 0.023 8.242 8.230 -0.019 0.000 0.498 249 Q N 4.716 124.445 119.800 -0.118 0.000 2.226 249 Q HA 0.349 nan 4.340 nan 0.000 0.256 249 Q C -2.141 173.802 176.000 -0.095 0.000 0.962 249 Q CA -2.958 52.789 55.803 -0.092 0.000 0.887 249 Q CB 0.697 29.390 28.738 -0.074 0.000 1.282 249 Q HN 0.068 8.135 8.270 -0.155 0.109 0.449 250 P HA 0.121 nan 4.420 nan 0.000 0.271 250 P C 0.636 177.889 177.300 -0.077 0.000 1.220 250 P CA -0.301 62.756 63.100 -0.072 0.000 0.768 250 P CB 0.978 32.647 31.700 -0.051 0.000 0.848 251 L N 4.942 126.105 121.223 -0.099 0.000 2.079 251 L HA -0.328 nan 4.340 nan 0.000 0.210 251 L C 1.094 177.925 176.870 -0.066 0.000 1.081 251 L CA 1.884 56.657 54.840 -0.112 0.000 0.752 251 L CB -0.141 41.834 42.059 -0.138 0.000 0.896 251 L HN 0.416 8.583 8.230 -0.104 0.000 0.433 252 G N -3.359 105.410 108.800 -0.050 0.000 2.536 252 G HA2 -0.391 nan 3.960 nan 0.000 0.280 252 G HA3 -0.391 nan 3.960 nan 0.000 0.280 252 G C 0.149 175.031 174.900 -0.029 0.000 1.152 252 G CA 0.971 46.054 45.100 -0.028 0.000 0.970 252 G HN -0.102 8.154 8.290 -0.057 0.000 0.549 253 K N 2.222 122.614 120.400 -0.012 0.000 2.313 253 K HA 0.099 nan 4.320 nan 0.000 0.197 253 K C 0.956 177.548 176.600 -0.014 0.000 1.061 253 K CA -0.093 56.187 56.287 -0.010 0.000 0.980 253 K CB 0.365 32.868 32.500 0.006 0.000 0.888 253 K HN 0.181 8.431 8.250 0.000 0.000 0.502 254 R N 2.118 122.619 120.500 0.001 0.000 2.817 254 R HA -0.119 nan 4.340 nan 0.000 0.264 254 R C -0.478 175.780 176.300 -0.069 0.000 1.009 254 R CA 0.240 56.344 56.100 0.007 0.000 1.133 254 R CB 0.502 30.844 30.300 0.069 0.000 1.013 254 R HN -0.147 8.129 8.270 0.011 0.000 0.453 255 Q N -0.832 118.893 119.800 -0.125 0.000 2.257 255 Q HA 0.172 nan 4.340 nan 0.000 0.262 255 Q C -1.190 174.528 176.000 -0.470 0.000 0.997 255 Q CA -0.932 54.672 55.803 -0.331 0.000 0.873 255 Q CB 2.704 31.164 28.738 -0.462 0.000 1.312 255 Q HN 0.119 8.356 8.270 -0.056 0.000 0.450 256 V N 1.430 121.061 119.914 -0.472 0.000 2.417 256 V HA 0.404 nan 4.120 nan 0.000 0.291 256 V C -1.043 174.832 176.094 -0.365 0.000 1.024 256 V CA -0.872 61.245 62.300 -0.304 0.000 0.861 256 V CB 1.049 32.747 31.823 -0.208 0.000 0.985 256 V HN 0.265 8.209 8.190 -0.412 0.000 0.436 257 F N 6.659 126.704 119.950 0.159 0.000 2.403 257 F HA 0.656 nan 4.527 nan 0.000 0.326 257 F C -1.287 174.612 175.800 0.165 0.000 1.081 257 F CA -1.839 56.237 58.000 0.126 0.000 1.041 257 F CB 2.596 41.644 39.000 0.080 0.000 1.234 257 F HN 0.670 9.082 8.300 0.186 0.000 0.503 258 K N 0.444 121.012 120.400 0.279 0.000 2.324 258 K HA 0.554 nan 4.320 nan 0.000 0.253 258 K C 0.411 176.963 176.600 -0.079 0.000 0.932 258 K CA -2.021 54.309 56.287 0.071 0.000 0.799 258 K CB 2.793 35.373 32.500 0.133 0.000 1.154 258 K HN 0.377 8.807 8.250 0.300 0.000 0.425 259 S N 6.108 121.605 115.700 -0.340 0.000 2.402 259 S HA -0.214 nan 4.470 nan 0.000 0.229 259 S C 0.453 174.989 174.600 -0.107 0.000 1.021 259 S CA 2.447 60.420 58.200 -0.379 0.000 0.974 259 S CB 0.269 62.963 63.200 -0.842 0.000 0.800 259 S HN 0.203 8.194 8.310 -0.532 0.000 0.484 260 H N 2.399 121.319 119.070 -0.250 0.000 2.551 260 H HA 0.019 nan 4.556 nan 0.000 0.358 260 H C -1.064 174.207 175.328 -0.095 0.000 1.151 260 H CA 1.195 57.147 56.048 -0.160 0.000 1.374 260 H CB 0.893 30.568 29.762 -0.145 0.000 1.473 260 H HN -0.178 8.044 8.280 -0.053 0.026 0.574 261 A N 0.000 122.775 122.820 -0.075 0.000 2.254 261 A HA 0.000 nan 4.320 nan 0.000 0.244 261 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 261 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 261 A HN 0.000 8.017 8.150 -0.221 0.000 0.486