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 3znc_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 XXXXDKFAVL 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 0.000 176.500 176.519 -0.032 0.000 1.175 5 W CA 0.000 57.312 57.345 -0.054 0.000 1.226 5 W CB 0.000 29.263 29.460 -0.329 0.000 1.126 6 C N -4.580 114.955 119.300 0.392 0.000 3.259 6 C HA 0.390 nan 4.460 nan 0.000 0.344 6 C C -2.160 173.046 174.990 0.361 0.000 1.401 6 C CA -1.769 57.324 59.018 0.124 0.000 1.219 6 C CB 2.338 30.062 27.740 -0.028 0.000 1.521 6 C HN 0.650 9.316 8.230 0.726 0.000 0.455 7 Y N -1.072 119.414 120.300 0.310 0.000 2.334 7 Y HA 0.027 nan 4.550 nan 0.000 0.325 7 Y C 0.660 176.601 175.900 0.069 0.000 1.308 7 Y CA -0.361 57.892 58.100 0.256 0.000 1.389 7 Y CB 1.129 39.711 38.460 0.202 0.000 1.328 7 Y HN -0.177 8.236 8.280 0.222 0.000 0.532 8 E N -0.643 119.675 120.200 0.197 0.000 2.086 8 E HA -0.525 nan 4.350 nan 0.000 0.205 8 E C 1.541 178.175 176.600 0.058 0.000 1.027 8 E CA 3.526 59.971 56.400 0.076 0.000 0.830 8 E CB -0.102 29.622 29.700 0.040 0.000 0.751 8 E HN 0.355 8.859 8.360 0.240 0.000 0.456 9 I N -2.574 118.036 120.570 0.066 0.000 2.300 9 I HA -0.424 nan 4.170 nan 0.000 0.252 9 I C 2.080 178.196 176.117 -0.001 0.000 1.119 9 I CA 2.194 63.517 61.300 0.040 0.000 1.384 9 I CB 0.085 38.126 38.000 0.068 0.000 1.062 9 I HN 0.012 8.282 8.210 0.099 0.000 0.426 10 Q N -1.443 118.325 119.800 -0.053 0.000 1.714 10 Q HA -0.190 nan 4.340 nan 0.000 0.383 10 Q C 0.746 176.730 176.000 -0.027 0.000 0.936 10 Q CA 0.782 56.526 55.803 -0.099 0.000 0.888 10 Q CB 0.416 29.022 28.738 -0.220 0.000 0.973 10 Q HN -0.459 7.656 8.270 -0.019 0.144 0.420 11 L N 0.928 122.253 121.223 0.170 0.000 2.988 11 L HA -0.162 nan 4.340 nan 0.000 0.296 11 L C 0.645 177.721 176.870 0.344 0.000 0.991 11 L CA 0.291 55.274 54.840 0.238 0.000 1.048 11 L CB -1.680 40.559 42.059 0.299 0.000 1.543 11 L HN -0.154 8.178 8.230 0.171 0.000 0.431 12 G N 2.115 111.011 108.800 0.161 0.000 2.651 12 G HA2 0.035 nan 3.960 nan 0.000 0.260 12 G HA3 0.035 nan 3.960 nan 0.000 0.260 12 G C -0.464 174.245 174.900 -0.317 0.000 1.216 12 G CA -1.220 43.919 45.100 0.066 0.000 0.913 12 G HN 0.305 8.654 8.290 0.097 0.000 0.535 13 P HA -0.258 nan 4.420 nan 0.000 0.218 13 P C 1.541 178.327 177.300 -0.856 0.000 1.150 13 P CA 2.690 64.799 63.100 -1.651 0.000 0.841 13 P CB 0.093 31.186 31.700 -1.012 0.000 0.784 14 E N -3.081 116.862 120.200 -0.428 0.000 2.160 14 E HA -0.227 nan 4.350 nan 0.000 0.195 14 E C 0.719 177.238 176.600 -0.135 0.000 0.991 14 E CA 2.479 58.745 56.400 -0.224 0.000 0.810 14 E CB -0.366 29.254 29.700 -0.133 0.000 0.742 14 E HN 0.579 8.690 8.360 -0.367 0.028 0.466 15 K N -4.032 116.316 120.400 -0.087 0.000 2.646 15 K HA 0.124 nan 4.320 nan 0.000 0.206 15 K C -0.656 176.044 176.600 0.166 0.000 1.069 15 K CA -1.349 54.958 56.287 0.033 0.000 1.067 15 K CB 0.144 32.674 32.500 0.051 0.000 0.807 15 K HN -0.138 7.890 8.250 -0.130 0.145 0.482 21 G N -1.444 107.371 108.800 0.025 0.000 2.469 21 G HA2 -0.324 nan 3.960 nan 0.000 0.229 21 G HA3 -0.324 nan 3.960 nan 0.000 0.229 21 G C -0.257 174.650 174.900 0.013 0.000 1.222 21 G CA 0.849 45.961 45.100 0.021 0.000 0.861 21 G HN 0.120 8.426 8.290 0.026 0.000 0.538 22 A N 1.679 124.511 122.820 0.020 0.000 3.682 22 A HA -0.341 nan 4.320 nan 0.000 0.230 22 A C 1.414 179.017 177.584 0.032 0.000 0.840 22 A CA 1.500 53.550 52.037 0.022 0.000 1.755 22 A CB -0.933 18.075 19.000 0.013 0.000 0.877 22 A HN 0.421 8.585 8.150 0.023 0.000 0.708 23 c N -1.907 116.719 118.600 0.044 0.000 2.472 23 c HA -0.189 nan 4.570 nan 0.000 0.278 23 c C 0.993 175.113 174.090 0.051 0.000 1.447 23 c CA 2.113 58.488 56.329 0.078 0.000 1.773 23 c CB -1.081 41.533 42.510 0.173 0.000 1.793 23 c HN -0.234 7.931 8.230 0.039 0.089 0.544 24 K N -2.295 118.125 120.400 0.033 0.000 2.437 24 K HA 0.144 nan 4.320 nan 0.000 0.205 24 K C -0.594 176.015 176.600 0.014 0.000 1.026 24 K CA -0.918 55.377 56.287 0.014 0.000 1.153 24 K CB -0.895 31.611 32.500 0.010 0.000 0.863 24 K HN -0.041 8.170 8.250 0.035 0.061 0.502 25 E N -0.224 119.990 120.200 0.024 0.000 2.342 25 E HA 0.106 nan 4.350 nan 0.000 0.257 25 E C 0.107 176.722 176.600 0.025 0.000 1.150 25 E CA -0.674 55.742 56.400 0.026 0.000 0.926 25 E CB 0.673 30.395 29.700 0.036 0.000 1.074 25 E HN -0.839 7.458 8.360 0.031 0.082 0.449 26 N N -1.778 116.938 118.700 0.027 0.000 2.348 26 N HA -0.293 nan 4.740 nan 0.000 0.185 26 N C 0.365 175.896 175.510 0.035 0.000 1.019 26 N CA 1.624 54.690 53.050 0.025 0.000 0.880 26 N CB 0.265 38.768 38.487 0.027 0.000 0.965 26 N HN 0.313 8.709 8.380 0.027 0.000 0.437 27 Q N -2.075 117.757 119.800 0.054 0.000 3.244 27 Q HA 0.191 nan 4.340 nan 0.000 0.249 27 Q C -1.421 174.637 176.000 0.097 0.000 0.951 27 Q CA -0.907 54.944 55.803 0.080 0.000 0.740 27 Q CB 0.628 29.430 28.738 0.107 0.000 1.334 27 Q HN -0.536 7.948 8.270 0.055 -0.181 0.448 28 Q N 0.561 120.401 119.800 0.067 0.000 2.215 28 Q HA 0.430 nan 4.340 nan 0.000 0.256 28 Q C -1.323 174.705 176.000 0.047 0.000 0.972 28 Q CA -1.923 53.920 55.803 0.066 0.000 0.889 28 Q CB 3.283 32.041 28.738 0.033 0.000 1.281 28 Q HN 0.246 8.539 8.270 0.039 0.000 0.456 29 S N 0.669 116.389 115.700 0.034 0.000 2.600 29 S HA 0.671 nan 4.470 nan 0.000 0.300 29 S C -2.551 171.955 174.600 -0.157 0.000 1.087 29 S CA -2.938 55.196 58.200 -0.111 0.000 0.965 29 S CB 1.765 64.859 63.200 -0.177 0.000 1.089 29 S HN -0.234 8.121 8.310 0.074 0.000 0.496 30 P HA 0.352 nan 4.420 nan 0.000 0.279 30 P C -1.580 175.435 177.300 -0.475 0.000 1.282 30 P CA -0.671 61.999 63.100 -0.718 0.000 0.788 30 P CB 0.872 32.074 31.700 -0.831 0.000 1.139 31 I N -8.235 112.001 120.570 -0.557 0.000 3.343 31 I HA 0.452 nan 4.170 nan 0.000 0.315 31 I C -2.578 173.347 176.117 -0.321 0.000 1.153 31 I CA -2.338 58.734 61.300 -0.380 0.000 0.952 31 I CB 3.515 41.235 38.000 -0.468 0.000 1.287 31 I HN -0.327 7.399 8.210 -0.807 0.000 0.472 32 N N -0.858 117.683 118.700 -0.265 0.000 2.417 32 N HA 0.291 nan 4.740 nan 0.000 0.274 32 N C -0.332 175.023 175.510 -0.259 0.000 0.987 32 N CA -0.673 52.240 53.050 -0.228 0.000 0.912 32 N CB 1.472 39.854 38.487 -0.174 0.000 1.177 32 N HN 0.092 8.317 8.380 -0.257 0.000 0.490 33 I N 7.466 127.868 120.570 -0.280 0.000 2.379 33 I HA -0.067 nan 4.170 nan 0.000 0.290 33 I C -0.949 174.969 176.117 -0.332 0.000 1.063 33 I CA -0.191 60.879 61.300 -0.384 0.000 1.351 33 I CB 0.263 37.895 38.000 -0.613 0.000 1.410 33 I HN 0.732 8.800 8.210 -0.237 0.000 0.505 34 V N 9.516 129.264 119.914 -0.277 0.000 2.304 34 V HA 0.070 nan 4.120 nan 0.000 0.262 34 V C 1.232 177.215 176.094 -0.186 0.000 1.061 34 V CA -0.326 61.858 62.300 -0.194 0.000 0.872 34 V CB -1.581 30.154 31.823 -0.146 0.000 1.077 34 V HN 0.543 8.566 8.190 -0.279 0.000 0.480 35 T N 8.935 123.383 114.554 -0.176 0.000 2.653 35 T HA -0.367 nan 4.350 nan 0.000 0.268 35 T C 1.384 176.079 174.700 -0.008 0.000 1.035 35 T CA 4.694 66.752 62.100 -0.070 0.000 1.154 35 T CB -0.262 68.626 68.868 0.033 0.000 0.862 35 T HN 0.095 8.433 8.240 -0.183 -0.208 0.441 36 A N -0.165 122.641 122.820 -0.023 0.000 2.178 36 A HA -0.151 nan 4.320 nan 0.000 0.218 36 A C 0.834 178.402 177.584 -0.026 0.000 1.157 36 A CA 1.913 53.942 52.037 -0.014 0.000 0.689 36 A CB -0.657 18.331 19.000 -0.019 0.000 0.787 36 A HN 0.185 8.311 8.150 -0.039 0.000 0.465 37 R N -4.131 116.338 120.500 -0.051 0.000 2.577 37 R HA 0.210 nan 4.340 nan 0.000 0.344 37 R C -0.402 175.850 176.300 -0.080 0.000 1.037 37 R CA -0.955 55.105 56.100 -0.065 0.000 1.102 37 R CB 0.457 30.706 30.300 -0.085 0.000 1.313 37 R HN -0.546 7.502 8.270 -0.067 0.181 0.561 38 T N -1.640 112.886 114.554 -0.047 0.000 2.882 38 T HA 0.176 nan 4.350 nan 0.000 0.287 38 T C 0.116 174.807 174.700 -0.016 0.000 0.992 38 T CA -1.307 60.770 62.100 -0.038 0.000 1.076 38 T CB 0.972 69.891 68.868 0.085 0.000 0.961 38 T HN -0.416 7.814 8.240 -0.016 0.000 0.490 39 K N 4.007 124.357 120.400 -0.082 0.000 2.172 39 K HA 0.325 nan 4.320 nan 0.000 0.276 39 K C -0.278 176.445 176.600 0.205 0.000 1.013 39 K CA -1.610 54.691 56.287 0.023 0.000 0.913 39 K CB 1.021 33.494 32.500 -0.044 0.000 1.055 39 K HN 0.204 8.314 8.250 -0.233 0.000 0.461 40 V N 2.255 122.269 119.914 0.168 0.000 2.649 40 V HA 0.243 nan 4.120 nan 0.000 0.292 40 V C -0.357 175.834 176.094 0.162 0.000 1.055 40 V CA -0.221 62.165 62.300 0.143 0.000 1.023 40 V CB 0.391 32.252 31.823 0.064 0.000 0.992 40 V HN 0.233 8.494 8.190 0.118 0.000 0.480 41 N N 6.025 124.774 118.700 0.082 0.000 2.581 41 N HA 0.483 nan 4.740 nan 0.000 0.279 41 N C -1.618 173.858 175.510 -0.058 0.000 1.124 41 N CA -2.747 50.289 53.050 -0.023 0.000 0.833 41 N CB 1.903 40.280 38.487 -0.184 0.000 1.338 41 N HN -0.270 8.143 8.380 0.055 0.000 0.533 42 P HA -0.199 nan 4.420 nan 0.000 0.217 42 P C 0.428 177.693 177.300 -0.059 0.000 1.148 42 P CA 2.106 65.179 63.100 -0.044 0.000 0.834 42 P CB 0.236 31.916 31.700 -0.033 0.000 0.783 43 R N -4.643 115.811 120.500 -0.076 0.000 2.200 43 R HA -0.210 nan 4.340 nan 0.000 0.234 43 R C 0.937 177.179 176.300 -0.097 0.000 1.127 43 R CA 1.637 57.689 56.100 -0.081 0.000 0.989 43 R CB 0.123 30.367 30.300 -0.092 0.000 0.869 43 R HN -0.593 7.805 8.270 -0.083 -0.177 0.459 44 L N 0.482 121.633 121.223 -0.121 0.000 2.388 44 L HA -0.066 nan 4.340 nan 0.000 0.252 44 L C -1.369 175.410 176.870 -0.150 0.000 1.357 44 L CA -0.359 54.390 54.840 -0.151 0.000 1.214 44 L CB -2.484 39.428 42.059 -0.246 0.000 1.392 44 L HN -0.429 7.567 8.230 -0.120 0.162 0.432 45 T N 4.464 118.960 114.554 -0.097 0.000 2.907 45 T HA 0.421 nan 4.350 nan 0.000 0.284 45 T C -1.979 172.673 174.700 -0.080 0.000 1.004 45 T CA -3.045 59.021 62.100 -0.056 0.000 1.063 45 T CB 1.780 70.623 68.868 -0.040 0.000 0.992 45 T HN -0.099 8.031 8.240 -0.111 0.044 0.483 46 P HA -0.056 nan 4.420 nan 0.000 0.266 46 P C -0.281 176.943 177.300 -0.126 0.000 1.186 46 P CA -0.140 62.932 63.100 -0.048 0.000 0.767 46 P CB 0.328 31.951 31.700 -0.129 0.000 0.820 47 F N 0.515 120.441 119.950 -0.041 0.000 2.496 47 F HA -0.010 nan 4.527 nan 0.000 0.344 47 F C 0.805 176.541 175.800 -0.106 0.000 1.155 47 F CA 0.818 58.758 58.000 -0.099 0.000 1.302 47 F CB 0.826 39.724 39.000 -0.170 0.000 1.159 47 F HN 0.031 8.318 8.300 -0.022 0.000 0.595 48 I N 3.281 123.944 120.570 0.154 0.000 2.291 48 I HA 0.106 nan 4.170 nan 0.000 0.290 48 I C -1.089 175.028 176.117 -0.000 0.000 1.050 48 I CA -0.452 60.880 61.300 0.052 0.000 1.245 48 I CB -0.454 37.581 38.000 0.059 0.000 1.405 48 I HN 0.404 8.757 8.210 0.240 0.000 0.478 49 L N 5.674 126.843 121.223 -0.090 0.000 2.454 49 L HA 0.425 nan 4.340 nan 0.000 0.256 49 L C 2.015 178.880 176.870 -0.009 0.000 1.136 49 L CA -0.187 54.508 54.840 -0.241 0.000 0.804 49 L CB 0.290 42.011 42.059 -0.563 0.000 1.181 49 L HN 0.303 8.489 8.230 -0.074 0.000 0.469 50 G N -0.010 108.921 108.800 0.219 0.000 2.359 50 G HA2 -0.370 nan 3.960 nan 0.000 0.311 50 G HA3 -0.370 nan 3.960 nan 0.000 0.311 50 G C 0.520 175.545 174.900 0.208 0.000 1.025 50 G CA 1.749 46.963 45.100 0.191 0.000 0.694 50 G HN 0.503 8.893 8.290 0.167 0.000 0.542 51 Y N -0.096 120.247 120.300 0.071 0.000 2.516 51 Y HA -0.199 nan 4.550 nan 0.000 0.291 51 Y C -0.065 175.872 175.900 0.062 0.000 1.131 51 Y CA 1.736 59.869 58.100 0.056 0.000 1.281 51 Y CB -0.155 38.319 38.460 0.023 0.000 1.013 51 Y HN -0.297 8.269 8.280 0.477 0.000 0.554 52 D N -5.180 115.335 120.400 0.191 0.000 2.339 52 D HA -0.127 nan 4.640 nan 0.000 0.217 52 D C 0.022 176.380 176.300 0.097 0.000 1.050 52 D CA -0.523 53.552 54.000 0.124 0.000 0.856 52 D CB -0.830 40.028 40.800 0.096 0.000 0.922 52 D HN 0.122 8.571 8.370 0.202 0.043 0.518 53 Q N 0.229 120.093 119.800 0.107 0.000 2.314 53 Q HA -0.054 nan 4.340 nan 0.000 0.258 53 Q C -1.025 175.022 176.000 0.078 0.000 0.954 53 Q CA 0.253 56.098 55.803 0.071 0.000 0.890 53 Q CB 0.805 29.576 28.738 0.056 0.000 1.210 53 Q HN -0.841 7.444 8.270 0.131 0.063 0.410 54 K N 4.427 124.836 120.400 0.016 0.000 2.240 54 K HA 0.220 nan 4.320 nan 0.000 0.271 54 K C -1.151 175.366 176.600 -0.137 0.000 1.018 54 K CA -0.519 55.763 56.287 -0.007 0.000 0.874 54 K CB 0.845 33.343 32.500 -0.002 0.000 1.098 54 K HN 0.172 8.421 8.250 -0.002 0.000 0.458 55 Q N 2.223 121.846 119.800 -0.295 0.000 2.738 55 Q HA 0.294 nan 4.340 nan 0.000 0.301 55 Q C -2.108 173.455 176.000 -0.729 0.000 0.901 55 Q CA -1.544 53.957 55.803 -0.502 0.000 0.756 55 Q CB 3.462 31.829 28.738 -0.619 0.000 1.463 55 Q HN 0.588 8.717 8.270 -0.234 0.000 0.432 56 Q N 0.157 119.618 119.800 -0.566 0.000 2.288 56 Q HA 0.063 nan 4.340 nan 0.000 0.254 56 Q C -0.706 174.957 176.000 -0.561 0.000 0.932 56 Q CA 0.764 56.315 55.803 -0.420 0.000 0.902 56 Q CB 1.228 29.840 28.738 -0.210 0.000 1.203 56 Q HN 0.263 8.267 8.270 -0.444 0.000 0.415 57 W N 3.033 124.301 121.300 -0.054 0.000 2.417 57 W HA 0.347 nan 4.660 nan 0.000 0.315 57 W C -1.826 174.667 176.519 -0.044 0.000 1.045 57 W CA -3.091 54.220 57.345 -0.056 0.000 1.221 57 W CB 1.421 30.836 29.460 -0.076 0.000 1.309 57 W HN 0.088 8.277 8.180 0.015 0.000 0.453 58 P HA 0.264 nan 4.420 nan 0.000 0.276 58 P C -1.789 175.577 177.300 0.110 0.000 1.253 58 P CA -0.093 63.072 63.100 0.108 0.000 0.766 58 P CB -0.288 31.459 31.700 0.078 0.000 0.845 59 I N -2.099 118.517 120.570 0.076 0.000 2.910 59 I HA 1.041 nan 4.170 nan 0.000 0.310 59 I C -2.214 173.931 176.117 0.046 0.000 1.043 59 I CA -2.630 58.704 61.300 0.058 0.000 1.053 59 I CB 3.315 41.337 38.000 0.037 0.000 1.242 59 I HN -0.082 8.057 8.210 0.062 0.109 0.452 60 K N -2.732 117.694 120.400 0.045 0.000 2.598 60 K HA 0.295 nan 4.320 nan 0.000 0.271 60 K C -2.433 174.183 176.600 0.027 0.000 0.947 60 K CA -0.734 55.575 56.287 0.036 0.000 0.854 60 K CB 2.891 35.420 32.500 0.048 0.000 1.401 60 K HN 0.566 8.846 8.250 0.050 0.000 0.415 61 N N 1.535 120.235 118.700 -0.001 0.000 2.406 61 N HA 0.203 nan 4.740 nan 0.000 0.251 61 N C 0.027 175.472 175.510 -0.108 0.000 1.069 61 N CA -1.062 51.970 53.050 -0.030 0.000 0.947 61 N CB 1.015 39.477 38.487 -0.041 0.000 1.111 61 N HN -0.121 8.258 8.380 -0.001 0.000 0.497 62 N N 6.774 125.425 118.700 -0.082 0.000 2.314 62 N HA -0.107 nan 4.740 nan 0.000 0.200 62 N C 0.209 175.533 175.510 -0.311 0.000 1.135 62 N CA -0.529 52.445 53.050 -0.128 0.000 0.835 62 N CB -0.194 38.306 38.487 0.023 0.000 0.989 62 N HN 0.123 8.492 8.380 -0.019 0.000 0.478 63 Q N -2.867 116.719 119.800 -0.356 0.000 2.376 63 Q HA -0.401 nan 4.340 nan 0.000 0.187 63 Q C -1.215 174.520 176.000 -0.440 0.000 0.603 63 Q CA 2.172 57.706 55.803 -0.450 0.000 1.346 63 Q CB -1.354 27.005 28.738 -0.631 0.000 1.243 63 Q HN 0.438 8.831 8.270 -0.241 -0.268 0.930 64 H N -6.440 112.660 119.070 0.049 0.000 3.643 64 H HA 0.339 nan 4.556 nan 0.000 0.256 64 H C -1.122 174.255 175.328 0.082 0.000 1.107 64 H CA 0.713 56.868 56.048 0.177 0.000 1.175 64 H CB 2.941 32.813 29.762 0.183 0.000 1.519 64 H HN 0.172 8.611 8.280 -0.101 -0.220 0.565 65 T N -1.794 112.826 114.554 0.109 0.000 2.663 65 T HA 0.087 nan 4.350 nan 0.000 0.305 65 T C -3.191 171.616 174.700 0.178 0.000 1.660 65 T CA -0.067 62.105 62.100 0.120 0.000 0.976 65 T CB 2.925 71.805 68.868 0.020 0.000 1.705 65 T HN -0.390 8.115 8.240 0.076 -0.220 0.494 66 V N 2.269 122.356 119.914 0.288 0.000 2.334 66 V HA 0.525 nan 4.120 nan 0.000 0.267 66 V C -1.774 174.427 176.094 0.178 0.000 1.040 66 V CA -1.911 60.509 62.300 0.201 0.000 0.866 66 V CB 0.504 32.450 31.823 0.205 0.000 1.019 66 V HN 0.486 8.932 8.190 0.427 0.000 0.468 67 E N 9.096 129.371 120.200 0.125 0.000 2.227 67 E HA 0.431 nan 4.350 nan 0.000 0.282 67 E C -2.191 174.456 176.600 0.079 0.000 1.015 67 E CA -1.465 55.009 56.400 0.124 0.000 0.823 67 E CB 3.135 32.897 29.700 0.103 0.000 1.081 67 E HN 0.453 8.871 8.360 0.095 0.000 0.396 68 M N 7.497 127.129 119.600 0.053 0.000 2.085 68 M HA 0.365 nan 4.480 nan 0.000 0.309 68 M C -1.581 174.719 176.300 -0.001 0.000 0.947 68 M CA -1.201 54.102 55.300 0.005 0.000 0.918 68 M CB 2.785 35.326 32.600 -0.098 0.000 1.504 68 M HN 0.679 9.010 8.290 0.069 0.000 0.420 69 T N 9.346 123.940 114.554 0.066 0.000 2.799 69 T HA 0.047 nan 4.350 nan 0.000 0.296 69 T C -0.111 174.672 174.700 0.139 0.000 0.947 69 T CA 2.213 64.364 62.100 0.085 0.000 1.141 69 T CB -0.130 68.799 68.868 0.102 0.000 0.891 69 T HN 0.527 8.821 8.240 0.090 0.000 0.533 70 L N 4.674 125.924 121.223 0.047 0.000 2.554 70 L HA 0.256 nan 4.340 nan 0.000 0.225 70 L C 0.970 177.948 176.870 0.180 0.000 1.104 70 L CA -0.332 54.555 54.840 0.078 0.000 0.866 70 L CB 0.355 42.291 42.059 -0.205 0.000 1.047 70 L HN 0.733 8.855 8.230 -0.001 0.108 0.468 71 G N -0.953 107.911 108.800 0.107 0.000 2.385 71 G HA2 -0.470 nan 3.960 nan 0.000 0.284 71 G HA3 -0.470 nan 3.960 nan 0.000 0.284 71 G C 0.406 175.347 174.900 0.068 0.000 0.899 71 G CA 0.522 45.672 45.100 0.082 0.000 1.204 71 G HN -0.686 7.607 8.290 0.083 0.046 0.486 77 A N 0.204 123.072 122.820 0.080 0.000 2.299 77 A HA 0.574 nan 4.320 nan 0.000 0.332 77 A C -2.146 175.544 177.584 0.176 0.000 1.131 77 A CA -1.372 50.731 52.037 0.111 0.000 0.844 77 A CB 1.993 20.961 19.000 -0.054 0.000 1.251 77 A HN -0.595 7.566 8.150 0.052 0.020 0.486 78 C N -0.725 118.736 119.300 0.268 0.000 3.086 78 C HA 0.978 nan 4.460 nan 0.000 0.311 78 C C -2.187 172.943 174.990 0.234 0.000 1.260 78 C CA -0.928 58.233 59.018 0.238 0.000 1.426 78 C CB 3.132 30.961 27.740 0.148 0.000 1.826 78 C HN 0.358 8.685 8.230 0.335 0.103 0.474 79 I N -1.427 119.235 120.570 0.154 0.000 2.647 79 I HA 0.850 nan 4.170 nan 0.000 0.295 79 I C -2.522 173.627 176.117 0.054 0.000 1.078 79 I CA -1.912 59.376 61.300 -0.021 0.000 1.048 79 I CB 3.099 40.848 38.000 -0.419 0.000 1.239 79 I HN 0.922 9.247 8.210 0.191 0.000 0.421 80 I N 1.993 122.630 120.570 0.112 0.000 2.828 80 I HA 0.433 nan 4.170 nan 0.000 0.302 80 I C -0.607 175.658 176.117 0.248 0.000 1.101 80 I CA -1.287 60.111 61.300 0.164 0.000 1.031 80 I CB 3.279 41.344 38.000 0.109 0.000 1.231 80 I HN 0.128 8.400 8.210 0.104 0.000 0.427 81 G N 2.891 111.809 108.800 0.197 0.000 2.484 81 G HA2 -0.386 nan 3.960 nan 0.000 0.225 81 G HA3 -0.386 nan 3.960 nan 0.000 0.225 81 G C 0.316 175.236 174.900 0.033 0.000 1.250 81 G CA -0.479 44.684 45.100 0.106 0.000 0.926 81 G HN 0.474 8.870 8.290 0.176 0.000 0.581 82 G N 0.246 108.865 108.800 -0.302 0.000 2.341 82 G HA2 -0.503 nan 3.960 nan 0.000 0.292 82 G HA3 -0.503 nan 3.960 nan 0.000 0.292 82 G C -0.058 174.711 174.900 -0.219 0.000 1.021 82 G CA 0.610 45.338 45.100 -0.620 0.000 0.905 82 G HN 0.474 8.613 8.290 -0.251 0.000 0.508 83 D N -3.947 116.391 120.400 -0.104 0.000 2.882 83 D HA -0.416 nan 4.640 nan 0.000 0.229 83 D C -0.772 175.526 176.300 -0.003 0.000 1.167 83 D CA 1.269 55.237 54.000 -0.052 0.000 0.759 83 D CB 0.015 40.762 40.800 -0.087 0.000 1.088 83 D HN 0.199 8.497 8.370 -0.100 0.012 0.425 84 L N -0.591 120.666 121.223 0.056 0.000 2.436 84 L HA 0.116 nan 4.340 nan 0.000 0.265 84 L C -0.595 176.358 176.870 0.139 0.000 1.168 84 L CA -2.011 52.896 54.840 0.111 0.000 0.815 84 L CB -0.066 42.093 42.059 0.167 0.000 1.109 84 L HN -0.252 7.859 8.230 0.069 0.160 0.462 85 P HA -0.040 nan 4.420 nan 0.000 0.216 85 P C -1.361 176.002 177.300 0.105 0.000 1.153 85 P CA 1.469 64.639 63.100 0.116 0.000 0.844 85 P CB 0.666 32.429 31.700 0.106 0.000 0.787 86 A N -2.068 120.847 122.820 0.159 0.000 2.548 86 A HA 0.305 nan 4.320 nan 0.000 0.282 86 A C -1.658 175.997 177.584 0.118 0.000 1.288 86 A CA -1.201 50.860 52.037 0.041 0.000 0.748 86 A CB 2.489 21.414 19.000 -0.124 0.000 1.339 86 A HN -0.612 7.743 8.150 0.343 0.000 0.475 87 R N -1.251 119.248 120.500 -0.002 0.000 2.404 87 R HA 0.399 nan 4.340 nan 0.000 0.291 87 R C -0.636 175.643 176.300 -0.035 0.000 1.025 87 R CA -0.287 55.862 56.100 0.081 0.000 0.991 87 R CB 1.397 31.722 30.300 0.041 0.000 1.053 87 R HN 0.337 8.564 8.270 -0.072 0.000 0.479 88 Y N 1.451 121.758 120.300 0.011 0.000 2.485 88 Y HA 0.513 nan 4.550 nan 0.000 0.345 88 Y C -1.519 174.458 175.900 0.129 0.000 0.998 88 Y CA -1.967 56.158 58.100 0.042 0.000 1.059 88 Y CB 3.373 41.841 38.460 0.012 0.000 1.234 88 Y HN 0.137 8.629 8.280 0.352 0.000 0.461 89 E N -0.802 119.550 120.200 0.253 0.000 2.207 89 E HA 0.623 nan 4.350 nan 0.000 0.270 89 E C -1.479 175.174 176.600 0.089 0.000 0.927 89 E CA -3.061 53.454 56.400 0.192 0.000 0.799 89 E CB 3.026 32.777 29.700 0.086 0.000 1.172 89 E HN 0.167 8.638 8.360 0.184 0.000 0.404 90 A N 1.772 124.554 122.820 -0.063 0.000 2.492 90 A HA 0.077 nan 4.320 nan 0.000 0.254 90 A C -0.587 176.892 177.584 -0.174 0.000 1.091 90 A CA 0.900 52.699 52.037 -0.397 0.000 0.768 90 A CB 0.431 19.218 19.000 -0.356 0.000 1.028 90 A HN 0.470 8.532 8.150 0.053 0.120 0.498 91 V N 2.558 122.378 119.914 -0.157 0.000 2.743 91 V HA 0.122 nan 4.120 nan 0.000 0.237 91 V C -0.838 175.239 176.094 -0.029 0.000 1.113 91 V CA 2.243 64.526 62.300 -0.028 0.000 1.141 91 V CB 1.851 33.711 31.823 0.063 0.000 0.873 91 V HN 0.709 8.751 8.190 -0.246 0.000 0.486 92 Q N -4.058 115.712 119.800 -0.051 0.000 2.626 92 Q HA 0.709 nan 4.340 nan 0.000 0.300 92 Q C -2.808 173.156 176.000 -0.061 0.000 0.988 92 Q CA -1.371 54.419 55.803 -0.021 0.000 0.761 92 Q CB 4.259 33.043 28.738 0.077 0.000 1.494 92 Q HN -0.685 7.537 8.270 -0.080 0.000 0.439 93 L N -0.452 120.751 121.223 -0.034 0.000 2.493 93 L HA 0.723 nan 4.340 nan 0.000 0.265 93 L C -2.786 174.113 176.870 0.049 0.000 0.954 93 L CA -0.247 54.551 54.840 -0.071 0.000 0.844 93 L CB 3.061 45.005 42.059 -0.192 0.000 1.302 93 L HN 0.196 8.427 8.230 0.002 0.000 0.405 94 H N 0.781 119.906 119.070 0.092 0.000 2.942 94 H HA 0.939 nan 4.556 nan 0.000 0.316 94 H C -2.800 172.603 175.328 0.125 0.000 1.323 94 H CA -1.962 54.150 56.048 0.106 0.000 1.144 94 H CB 3.618 33.445 29.762 0.108 0.000 1.866 94 H HN 0.465 8.584 8.280 -0.268 0.000 0.545 95 L N -3.564 117.850 121.223 0.319 0.000 2.359 95 L HA 0.619 nan 4.340 nan 0.000 0.256 95 L C -1.576 175.398 176.870 0.173 0.000 1.026 95 L CA -0.663 54.328 54.840 0.251 0.000 0.828 95 L CB 4.191 46.365 42.059 0.191 0.000 1.406 95 L HN -0.164 8.308 8.230 0.403 0.000 0.413 96 H N -1.574 117.690 119.070 0.324 0.000 2.689 96 H HA 0.639 nan 4.556 nan 0.000 0.346 96 H C -1.597 173.874 175.328 0.239 0.000 1.037 96 H CA -0.708 55.430 56.048 0.150 0.000 1.234 96 H CB 2.571 32.402 29.762 0.115 0.000 1.572 96 H HN 0.220 8.717 8.280 0.362 0.000 0.524 97 W N 1.341 122.691 121.300 0.084 0.000 3.018 97 W HA 0.570 nan 4.660 nan 0.000 0.382 97 W C -2.432 174.145 176.519 0.097 0.000 1.161 97 W CA -1.215 56.187 57.345 0.095 0.000 1.144 97 W CB 2.167 31.641 29.460 0.024 0.000 1.499 97 W HN 0.875 9.089 8.180 -0.574 -0.378 0.596 98 S N -1.126 114.800 115.700 0.377 0.000 3.952 98 S HA 0.184 nan 4.470 nan 0.000 0.293 98 S C -1.542 173.275 174.600 0.361 0.000 1.090 98 S CA -2.208 56.127 58.200 0.226 0.000 1.264 98 S CB 0.923 64.218 63.200 0.157 0.000 1.393 98 S HN 0.158 8.860 8.310 0.653 0.000 0.757 99 N N -1.050 117.816 118.700 0.276 0.000 2.181 99 N HA 0.089 nan 4.740 nan 0.000 0.207 99 N C -0.331 175.382 175.510 0.338 0.000 1.182 99 N CA 0.116 53.322 53.050 0.259 0.000 0.893 99 N CB 1.477 40.046 38.487 0.138 0.000 1.032 99 N HN 0.098 8.598 8.380 0.200 0.000 0.513 100 G N -1.319 107.659 108.800 0.298 0.000 2.597 100 G HA2 0.287 nan 3.960 nan 0.000 0.317 100 G HA3 0.287 nan 3.960 nan 0.000 0.317 100 G C -0.316 174.639 174.900 0.091 0.000 1.230 100 G CA -1.193 44.018 45.100 0.185 0.000 0.996 100 G HN -0.420 8.036 8.290 0.278 0.000 0.490 101 N N -3.997 114.683 118.700 -0.034 0.000 2.235 101 N HA 0.018 nan 4.740 nan 0.000 0.209 101 N C -1.117 174.346 175.510 -0.079 0.000 1.122 101 N CA -0.116 52.837 53.050 -0.162 0.000 0.845 101 N CB 0.666 39.046 38.487 -0.178 0.000 1.004 101 N HN 0.117 8.496 8.380 -0.003 0.000 0.499 102 D N -5.076 115.304 120.400 -0.033 0.000 2.556 102 D HA -0.020 nan 4.640 nan 0.000 0.237 102 D C -1.250 175.046 176.300 -0.008 0.000 1.296 102 D CA -0.182 53.792 54.000 -0.044 0.000 0.807 102 D CB 0.293 41.058 40.800 -0.059 0.000 1.084 102 D HN -0.235 8.056 8.370 -0.008 0.074 0.510 103 N N -1.616 117.098 118.700 0.024 0.000 2.635 103 N HA 0.106 nan 4.740 nan 0.000 0.252 103 N C -0.984 174.561 175.510 0.059 0.000 1.589 103 N CA 0.622 53.664 53.050 -0.013 0.000 0.828 103 N CB 1.819 40.227 38.487 -0.131 0.000 1.403 103 N HN -0.570 7.837 8.380 0.044 0.000 0.518 104 G N -0.633 108.262 108.800 0.158 0.000 2.958 104 G HA2 0.296 nan 3.960 nan 0.000 0.225 104 G HA3 0.296 nan 3.960 nan 0.000 0.225 104 G C -1.369 173.675 174.900 0.241 0.000 1.036 104 G CA -0.300 44.922 45.100 0.203 0.000 0.880 104 G HN 0.337 8.736 8.290 0.182 0.000 0.557 105 S N 0.420 116.293 115.700 0.289 0.000 2.537 105 S HA 0.112 nan 4.470 nan 0.000 0.275 105 S C 0.658 175.432 174.600 0.290 0.000 1.272 105 S CA -1.017 57.357 58.200 0.291 0.000 1.050 105 S CB 1.562 64.969 63.200 0.347 0.000 0.961 105 S HN -0.689 7.806 8.310 0.307 0.000 0.496 106 E N 6.170 126.487 120.200 0.194 0.000 2.017 106 E HA -0.336 nan 4.350 nan 0.000 0.193 106 E C 1.019 177.638 176.600 0.031 0.000 0.997 106 E CA 2.829 59.290 56.400 0.102 0.000 0.804 106 E CB 0.299 29.994 29.700 -0.007 0.000 0.757 106 E HN 0.010 8.544 8.360 0.177 -0.068 0.448 107 H N -2.288 116.766 119.070 -0.026 0.000 2.639 107 H HA 0.030 nan 4.556 nan 0.000 0.373 107 H C -0.947 174.257 175.328 -0.206 0.000 1.372 107 H CA 2.289 58.268 56.048 -0.114 0.000 1.448 107 H CB 1.101 30.825 29.762 -0.062 0.000 1.544 107 H HN -0.166 8.659 8.280 0.349 -0.336 0.615 108 S N -3.113 112.509 115.700 -0.131 0.000 2.537 108 S HA 0.509 nan 4.470 nan 0.000 0.270 108 S C -1.839 172.692 174.600 -0.116 0.000 1.142 108 S CA -0.424 57.617 58.200 -0.264 0.000 0.870 108 S CB 2.561 65.319 63.200 -0.737 0.000 1.112 108 S HN -0.042 8.222 8.310 -0.077 0.000 0.466 109 I N 2.527 123.087 120.570 -0.017 0.000 2.405 109 I HA 0.153 nan 4.170 nan 0.000 0.280 109 I C -1.206 174.876 176.117 -0.059 0.000 1.027 109 I CA -0.252 61.025 61.300 -0.038 0.000 1.161 109 I CB 0.360 38.427 38.000 0.112 0.000 1.300 109 I HN -0.114 8.123 8.210 0.045 0.000 0.463 110 D N 5.536 125.870 120.400 -0.111 0.000 2.737 110 D HA -0.232 nan 4.640 nan 0.000 0.243 110 D C 0.606 176.858 176.300 -0.079 0.000 1.109 110 D CA 1.339 55.287 54.000 -0.087 0.000 0.702 110 D CB -1.375 39.395 40.800 -0.050 0.000 1.068 110 D HN 0.607 8.884 8.370 -0.155 0.000 0.432 111 G N -4.312 104.432 108.800 -0.093 0.000 2.168 111 G HA2 -0.512 nan 3.960 nan 0.000 0.257 111 G HA3 -0.512 nan 3.960 nan 0.000 0.257 111 G C -1.506 173.365 174.900 -0.048 0.000 0.997 111 G CA 0.521 45.586 45.100 -0.059 0.000 0.708 111 G HN 0.338 8.900 8.290 -0.118 -0.342 0.520 112 R N -0.255 120.170 120.500 -0.124 0.000 2.360 112 R HA 0.299 nan 4.340 nan 0.000 0.318 112 R C -1.452 174.665 176.300 -0.305 0.000 0.950 112 R CA -1.502 54.478 56.100 -0.201 0.000 0.837 112 R CB 1.616 31.745 30.300 -0.285 0.000 1.165 112 R HN -0.289 7.745 8.270 -0.138 0.153 0.458 113 H N 4.854 123.769 119.070 -0.257 0.000 2.479 113 H HA 0.357 nan 4.556 nan 0.000 0.335 113 H C -0.830 174.322 175.328 -0.292 0.000 1.142 113 H CA -0.545 55.419 56.048 -0.141 0.000 1.234 113 H CB 2.592 32.330 29.762 -0.040 0.000 1.503 113 H HN 0.415 8.721 8.280 0.043 0.000 0.510 114 F N -0.230 119.791 119.950 0.118 0.000 2.452 114 F HA 0.327 nan 4.527 nan 0.000 0.353 114 F C -0.014 175.807 175.800 0.034 0.000 1.089 114 F CA -1.141 56.891 58.000 0.053 0.000 1.080 114 F CB 1.485 40.508 39.000 0.038 0.000 1.399 114 F HN 0.613 9.183 8.300 0.450 0.000 0.492 115 A N -0.622 122.291 122.820 0.154 0.000 1.841 115 A HA -0.091 nan 4.320 nan 0.000 0.214 115 A C -0.801 176.852 177.584 0.116 0.000 1.195 115 A CA 2.976 54.979 52.037 -0.057 0.000 0.611 115 A CB 0.434 19.190 19.000 -0.407 0.000 0.835 115 A HN 0.067 8.348 8.150 0.218 0.000 0.443 116 M N -6.646 113.036 119.600 0.136 0.000 2.704 116 M HA 0.446 nan 4.480 nan 0.000 0.284 116 M C -2.159 174.244 176.300 0.172 0.000 1.275 116 M CA -0.878 54.543 55.300 0.202 0.000 0.811 116 M CB 5.357 38.029 32.600 0.120 0.000 1.741 116 M HN -0.815 7.534 8.290 0.099 0.000 0.458 117 E N -1.023 119.282 120.200 0.175 0.000 2.278 117 E HA 0.600 nan 4.350 nan 0.000 0.272 117 E C -2.554 174.071 176.600 0.042 0.000 0.890 117 E CA -0.876 55.587 56.400 0.106 0.000 0.770 117 E CB 4.236 33.993 29.700 0.095 0.000 1.212 117 E HN 0.047 8.541 8.360 0.223 0.000 0.415 118 M N 6.414 126.062 119.600 0.080 0.000 2.300 118 M HA 0.515 nan 4.480 nan 0.000 0.348 118 M C -1.941 174.442 176.300 0.137 0.000 1.151 118 M CA -0.775 54.590 55.300 0.108 0.000 1.046 118 M CB 3.395 36.135 32.600 0.233 0.000 1.647 118 M HN 0.624 9.010 8.290 0.159 0.000 0.451 119 H N 5.668 124.788 119.070 0.083 0.000 2.800 119 H HA 0.480 nan 4.556 nan 0.000 0.322 119 H C -0.944 174.309 175.328 -0.125 0.000 0.979 119 H CA -1.679 54.358 56.048 -0.017 0.000 1.277 119 H CB 2.303 31.993 29.762 -0.121 0.000 1.484 119 H HN 0.911 9.174 8.280 -0.030 0.000 0.512 120 I N 6.029 126.698 120.570 0.165 0.000 2.306 120 I HA 0.155 nan 4.170 nan 0.000 0.288 120 I C -1.252 174.910 176.117 0.075 0.000 1.036 120 I CA -0.463 60.886 61.300 0.081 0.000 1.221 120 I CB 0.010 38.140 38.000 0.216 0.000 1.385 120 I HN 0.331 8.712 8.210 0.284 0.000 0.472 121 V N 8.325 128.215 119.914 -0.040 0.000 2.530 121 V HA 0.230 nan 4.120 nan 0.000 0.282 121 V C -0.969 175.099 176.094 -0.043 0.000 1.048 121 V CA -0.737 61.558 62.300 -0.007 0.000 0.997 121 V CB -0.051 31.758 31.823 -0.023 0.000 0.987 121 V HN 0.415 8.562 8.190 -0.071 0.000 0.477 122 H N 6.125 125.257 119.070 0.104 0.000 2.609 122 H HA 0.605 nan 4.556 nan 0.000 0.344 122 H C -1.579 173.940 175.328 0.319 0.000 1.040 122 H CA -1.290 54.860 56.048 0.170 0.000 1.216 122 H CB 3.025 32.840 29.762 0.087 0.000 1.529 122 H HN 0.227 8.692 8.280 0.309 0.000 0.519 123 K N 3.506 124.081 120.400 0.291 0.000 2.143 123 K HA 0.298 nan 4.320 nan 0.000 0.272 123 K C -1.499 175.066 176.600 -0.059 0.000 1.001 123 K CA -1.713 54.602 56.287 0.046 0.000 0.915 123 K CB 1.975 34.456 32.500 -0.031 0.000 1.047 123 K HN 0.028 8.403 8.250 0.208 0.000 0.458 124 K N 5.863 126.078 120.400 -0.309 0.000 2.436 124 K HA -0.129 nan 4.320 nan 0.000 0.282 124 K C -0.624 175.708 176.600 -0.446 0.000 1.044 124 K CA 1.252 57.088 56.287 -0.753 0.000 1.028 124 K CB 0.206 32.356 32.500 -0.584 0.000 0.919 124 K HN 0.255 8.306 8.250 -0.331 0.000 0.474 140 K N -4.534 115.937 120.400 0.119 0.000 1.177 140 K HA -0.103 nan 4.320 nan 0.000 0.088 140 K C -1.538 174.968 176.600 -0.158 0.000 2.490 140 K CA 1.056 57.282 56.287 -0.101 0.000 1.035 140 K CB 0.935 33.335 32.500 -0.167 0.000 2.775 140 K HN 0.103 8.535 8.250 0.304 0.000 0.323 141 F N -1.027 119.000 119.950 0.129 0.000 2.520 141 F HA 0.466 nan 4.527 nan 0.000 0.322 141 F C -1.988 173.723 175.800 -0.148 0.000 1.103 141 F CA -2.122 55.901 58.000 0.040 0.000 0.926 141 F CB 3.691 42.643 39.000 -0.081 0.000 1.154 141 F HN -0.478 7.927 8.300 0.175 0.000 0.453 142 A N 4.155 126.957 122.820 -0.031 0.000 2.323 142 A HA 0.723 nan 4.320 nan 0.000 0.305 142 A C -2.094 175.313 177.584 -0.295 0.000 1.275 142 A CA -1.380 50.406 52.037 -0.419 0.000 0.804 142 A CB 1.187 19.627 19.000 -0.932 0.000 1.152 142 A HN 0.902 9.076 8.150 0.218 0.107 0.487 143 V N 5.153 124.770 119.914 -0.494 0.000 2.370 143 V HA 0.471 nan 4.120 nan 0.000 0.283 143 V C -1.282 174.608 176.094 -0.339 0.000 1.023 143 V CA -1.081 60.910 62.300 -0.514 0.000 0.857 143 V CB 1.158 32.269 31.823 -1.187 0.000 0.985 143 V HN 0.166 7.973 8.190 -0.637 0.000 0.443 144 L N 6.561 127.727 121.223 -0.095 0.000 2.264 144 L HA 0.702 nan 4.340 nan 0.000 0.289 144 L C -1.539 175.408 176.870 0.128 0.000 1.044 144 L CA -0.935 53.895 54.840 -0.017 0.000 0.807 144 L CB 0.367 42.474 42.059 0.080 0.000 1.192 144 L HN 0.160 8.400 8.230 0.016 0.000 0.425 145 A N 3.695 126.572 122.820 0.095 0.000 2.318 145 A HA 0.814 nan 4.320 nan 0.000 0.324 145 A C -2.131 175.427 177.584 -0.043 0.000 1.170 145 A CA -1.724 50.487 52.037 0.290 0.000 0.810 145 A CB 2.644 21.910 19.000 0.443 0.000 1.198 145 A HN 0.925 9.075 8.150 -0.000 0.000 0.484 146 F N 1.976 122.049 119.950 0.206 0.000 2.520 146 F HA 0.559 nan 4.527 nan 0.000 0.322 146 F C -0.910 174.892 175.800 0.003 0.000 1.103 146 F CA -1.669 56.391 58.000 0.100 0.000 0.926 146 F CB 3.514 42.543 39.000 0.050 0.000 1.154 146 F HN 0.296 8.857 8.300 0.435 0.000 0.453 147 M N 1.153 120.776 119.600 0.038 0.000 2.249 147 M HA 0.531 nan 4.480 nan 0.000 0.351 147 M C -1.152 175.055 176.300 -0.155 0.000 1.180 147 M CA -1.012 54.163 55.300 -0.208 0.000 1.127 147 M CB 0.442 32.514 32.600 -0.880 0.000 1.546 147 M HN 0.719 9.030 8.290 0.036 0.000 0.461 148 I N 1.922 122.441 120.570 -0.085 0.000 2.530 148 I HA 0.576 nan 4.170 nan 0.000 0.297 148 I C -2.249 173.853 176.117 -0.026 0.000 1.011 148 I CA -1.126 60.123 61.300 -0.085 0.000 1.107 148 I CB 2.874 40.819 38.000 -0.093 0.000 1.285 148 I HN 0.556 8.759 8.210 -0.013 0.000 0.436 149 E N 4.505 124.675 120.200 -0.050 0.000 2.293 149 E HA 0.342 nan 4.350 nan 0.000 0.270 149 E C -1.992 174.559 176.600 -0.081 0.000 0.879 149 E CA -2.183 54.220 56.400 0.006 0.000 0.756 149 E CB 4.503 34.267 29.700 0.106 0.000 1.208 149 E HN 0.376 8.675 8.360 -0.102 0.000 0.428 150 V N 3.752 123.592 119.914 -0.123 0.000 3.003 150 V HA 0.014 nan 4.120 nan 0.000 0.305 150 V C 0.164 176.248 176.094 -0.016 0.000 1.078 150 V CA 0.935 63.170 62.300 -0.108 0.000 1.083 150 V CB 0.228 31.936 31.823 -0.191 0.000 1.039 150 V HN 0.642 8.754 8.190 -0.130 0.000 0.481 151 D N 1.776 122.181 120.400 0.007 0.000 2.535 151 D HA 0.255 nan 4.640 nan 0.000 0.229 151 D C -0.299 175.862 176.300 -0.231 0.000 1.238 151 D CA -0.157 53.809 54.000 -0.056 0.000 0.824 151 D CB 0.867 41.653 40.800 -0.023 0.000 1.045 151 D HN 0.466 8.832 8.370 -0.005 0.000 0.500 152 K N -0.837 119.437 120.400 -0.210 0.000 2.469 152 K HA 0.192 nan 4.320 nan 0.000 0.254 152 K C -1.790 174.716 176.600 -0.157 0.000 0.939 152 K CA -0.908 55.248 56.287 -0.218 0.000 0.812 152 K CB 2.409 34.849 32.500 -0.100 0.000 1.301 152 K HN -0.451 7.736 8.250 -0.105 0.000 0.433 153 V N 1.106 120.944 119.914 -0.127 0.000 2.811 153 V HA -0.016 nan 4.120 nan 0.000 0.302 153 V C -0.206 175.900 176.094 0.020 0.000 1.063 153 V CA -0.259 62.044 62.300 0.006 0.000 1.088 153 V CB 0.292 32.134 31.823 0.031 0.000 0.982 153 V HN 0.180 8.278 8.190 -0.152 0.000 0.485 154 N N 5.462 124.194 118.700 0.054 0.000 2.546 154 N HA 0.150 nan 4.740 nan 0.000 0.238 154 N C 0.500 176.071 175.510 0.103 0.000 0.984 154 N CA -0.752 52.331 53.050 0.055 0.000 0.935 154 N CB 0.884 39.377 38.487 0.011 0.000 1.122 154 N HN -0.048 8.705 8.380 0.085 -0.322 0.510 155 K N 5.569 126.014 120.400 0.074 0.000 2.103 155 K HA -0.302 nan 4.320 nan 0.000 0.207 155 K C 2.033 178.690 176.600 0.094 0.000 1.048 155 K CA 2.971 59.301 56.287 0.072 0.000 0.930 155 K CB -0.266 32.261 32.500 0.046 0.000 0.716 155 K HN 0.344 8.625 8.250 0.052 0.000 0.444 156 G N -0.335 108.535 108.800 0.117 0.000 2.442 156 G HA2 -0.192 nan 3.960 nan 0.000 0.219 156 G HA3 -0.192 nan 3.960 nan 0.000 0.219 156 G C 0.638 175.624 174.900 0.144 0.000 1.141 156 G CA 1.680 46.854 45.100 0.123 0.000 0.763 156 G HN 0.273 8.647 8.290 0.109 -0.019 0.554 157 F N -0.756 119.192 119.950 -0.002 0.000 2.664 157 F HA 0.154 nan 4.527 nan 0.000 0.296 157 F C 0.917 176.718 175.800 0.001 0.000 1.125 157 F CA 0.549 58.553 58.000 0.008 0.000 1.444 157 F CB 0.517 39.541 39.000 0.041 0.000 1.114 157 F HN -0.121 8.667 8.300 0.394 -0.252 0.576 158 Q N 0.497 120.384 119.800 0.145 0.000 2.077 158 Q HA -0.245 nan 4.340 nan 0.000 0.206 158 Q C -1.119 174.887 176.000 0.010 0.000 0.989 158 Q CA 5.011 60.855 55.803 0.068 0.000 0.853 158 Q CB -2.428 26.343 28.738 0.055 0.000 0.907 158 Q HN -0.538 7.666 8.270 0.159 0.160 0.418 159 P HA -0.272 nan 4.420 nan 0.000 0.216 159 P C 1.326 178.596 177.300 -0.050 0.000 1.153 159 P CA 2.974 66.064 63.100 -0.016 0.000 0.858 159 P CB -0.621 31.081 31.700 0.004 0.000 0.789 160 L N -3.001 118.166 121.223 -0.095 0.000 2.093 160 L HA -0.213 nan 4.340 nan 0.000 0.208 160 L C 1.741 178.509 176.870 -0.170 0.000 1.085 160 L CA 2.756 57.514 54.840 -0.136 0.000 0.755 160 L CB -0.219 41.707 42.059 -0.221 0.000 0.904 160 L HN -0.706 7.450 8.230 -0.108 0.009 0.435 161 V N -1.700 118.120 119.914 -0.156 0.000 2.358 161 V HA -0.472 nan 4.120 nan 0.000 0.246 161 V C 2.815 178.787 176.094 -0.204 0.000 1.047 161 V CA 4.092 66.239 62.300 -0.255 0.000 1.035 161 V CB -0.737 30.990 31.823 -0.161 0.000 0.658 161 V HN -0.483 7.578 8.190 -0.080 0.082 0.452 162 E N -0.656 119.473 120.200 -0.119 0.000 2.204 162 E HA -0.295 nan 4.350 nan 0.000 0.195 162 E C 0.754 177.300 176.600 -0.090 0.000 0.990 162 E CA 2.707 59.053 56.400 -0.090 0.000 0.821 162 E CB -0.259 29.410 29.700 -0.051 0.000 0.750 162 E HN -0.167 8.139 8.360 -0.091 0.000 0.477 163 A N -3.485 119.277 122.820 -0.096 0.000 2.218 163 A HA 0.051 nan 4.320 nan 0.000 0.209 163 A C 1.586 179.111 177.584 -0.099 0.000 1.168 163 A CA 1.091 53.082 52.037 -0.077 0.000 0.804 163 A CB -0.132 18.837 19.000 -0.052 0.000 0.834 163 A HN -0.545 7.515 8.150 -0.106 0.026 0.482 164 L N 0.065 121.191 121.223 -0.162 0.000 1.994 164 L HA -0.175 nan 4.340 nan 0.000 0.208 164 L C -0.795 175.999 176.870 -0.126 0.000 1.071 164 L CA 4.208 58.931 54.840 -0.195 0.000 0.745 164 L CB -2.570 39.276 42.059 -0.355 0.000 0.892 164 L HN -0.393 7.551 8.230 -0.191 0.172 0.431 165 P HA -0.158 nan 4.420 nan 0.000 0.220 165 P C 0.984 178.268 177.300 -0.026 0.000 1.144 165 P CA 2.792 65.856 63.100 -0.059 0.000 0.800 165 P CB -0.545 31.121 31.700 -0.056 0.000 0.772 166 S N -3.545 112.136 115.700 -0.032 0.000 2.548 166 S HA -0.013 nan 4.470 nan 0.000 0.215 166 S C 1.022 175.620 174.600 -0.003 0.000 0.976 166 S CA 0.963 59.154 58.200 -0.014 0.000 0.908 166 S CB 0.733 63.923 63.200 -0.017 0.000 0.781 166 S HN -0.570 7.671 8.310 -0.048 0.040 0.519 167 I N -3.810 116.756 120.570 -0.007 0.000 3.569 167 I HA 0.347 nan 4.170 nan 0.000 0.334 167 I C -0.021 176.112 176.117 0.027 0.000 1.570 167 I CA -1.440 59.864 61.300 0.007 0.000 1.082 167 I CB 0.230 38.228 38.000 -0.003 0.000 1.323 167 I HN -0.475 7.570 8.210 -0.024 0.151 0.489 168 S N 2.088 117.825 115.700 0.060 0.000 2.392 168 S HA -0.320 nan 4.470 nan 0.000 0.225 168 S C 0.183 174.903 174.600 0.200 0.000 1.041 168 S CA 3.546 61.846 58.200 0.167 0.000 1.100 168 S CB 0.047 63.393 63.200 0.243 0.000 1.029 168 S HN 0.257 8.531 8.310 0.047 0.065 0.424 169 K N -0.382 120.093 120.400 0.124 0.000 2.237 169 K HA 0.372 nan 4.320 nan 0.000 0.270 169 K C -2.094 174.522 176.600 0.027 0.000 1.015 169 K CA -2.755 53.581 56.287 0.082 0.000 0.949 169 K CB -0.441 32.078 32.500 0.032 0.000 0.976 169 K HN -0.149 8.153 8.250 0.086 0.000 0.472 170 P HA -0.266 nan 4.420 nan 0.000 0.263 170 P C -0.480 176.713 177.300 -0.179 0.000 1.175 170 P CA 1.184 64.154 63.100 -0.217 0.000 0.761 170 P CB -0.241 31.284 31.700 -0.291 0.000 0.794 171 H N -2.256 116.813 119.070 -0.001 0.000 3.428 171 H HA -0.424 nan 4.556 nan 0.000 0.204 171 H C -0.758 174.576 175.328 0.009 0.000 1.078 171 H CA 1.339 57.389 56.048 0.002 0.000 1.183 171 H CB -2.029 27.730 29.762 -0.006 0.000 1.132 171 H HN 0.948 8.874 8.280 -0.410 0.108 0.323 172 S N 0.858 116.596 115.700 0.063 0.000 2.528 172 S HA 0.089 nan 4.470 nan 0.000 0.277 172 S C -0.536 174.089 174.600 0.041 0.000 1.297 172 S CA 1.183 59.413 58.200 0.050 0.000 1.052 172 S CB 1.066 64.286 63.200 0.033 0.000 0.917 172 S HN -0.601 7.667 8.310 0.019 0.053 0.492 173 T N 5.275 119.853 114.554 0.039 0.000 2.934 173 T HA 0.510 nan 4.350 nan 0.000 0.283 173 T C -1.010 173.704 174.700 0.023 0.000 1.005 173 T CA -0.751 61.370 62.100 0.034 0.000 1.041 173 T CB 1.577 70.465 68.868 0.034 0.000 1.042 173 T HN 0.141 8.404 8.240 0.039 0.000 0.505 174 S N 1.323 117.037 115.700 0.022 0.000 2.671 174 S HA 0.280 nan 4.470 nan 0.000 0.270 174 S C -2.161 172.451 174.600 0.020 0.000 1.166 174 S CA -0.092 58.117 58.200 0.014 0.000 0.868 174 S CB 0.633 63.836 63.200 0.006 0.000 1.190 174 S HN 0.343 8.671 8.310 0.029 0.000 0.494 175 T N -2.037 112.526 114.554 0.014 0.000 2.923 175 T HA 0.384 nan 4.350 nan 0.000 0.311 175 T C -1.268 173.446 174.700 0.023 0.000 1.183 175 T CA -0.788 61.326 62.100 0.022 0.000 1.020 175 T CB 2.989 71.858 68.868 0.001 0.000 1.165 175 T HN 0.142 8.385 8.240 0.005 0.000 0.482 176 V N 3.497 123.445 119.914 0.056 0.000 2.427 176 V HA 0.361 nan 4.120 nan 0.000 0.286 176 V C -0.030 176.090 176.094 0.043 0.000 1.034 176 V CA -1.476 60.863 62.300 0.065 0.000 0.893 176 V CB 1.749 33.655 31.823 0.138 0.000 0.982 176 V HN 0.798 8.928 8.190 0.089 0.114 0.452 177 R N 6.004 126.515 120.500 0.019 0.000 2.827 177 R HA -0.090 nan 4.340 nan 0.000 0.269 177 R C -0.592 175.708 176.300 -0.000 0.000 1.048 177 R CA 0.008 56.105 56.100 -0.005 0.000 1.173 177 R CB 0.406 30.702 30.300 -0.007 0.000 1.070 177 R HN 0.300 8.579 8.270 0.015 0.000 0.498 178 E N 1.788 121.965 120.200 -0.037 0.000 3.102 178 E HA -0.306 nan 4.350 nan 0.000 0.235 178 E C -0.816 175.795 176.600 0.019 0.000 0.995 178 E CA 1.460 57.832 56.400 -0.048 0.000 0.950 178 E CB -1.819 27.855 29.700 -0.045 0.000 0.905 178 E HN 0.358 8.692 8.360 -0.044 0.000 0.553 179 S N 3.758 119.507 115.700 0.081 0.000 2.596 179 S HA 0.334 nan 4.470 nan 0.000 0.270 179 S C -1.809 172.995 174.600 0.340 0.000 1.155 179 S CA -1.373 56.934 58.200 0.178 0.000 0.827 179 S CB 3.371 66.679 63.200 0.179 0.000 1.130 179 S HN 0.063 8.388 8.310 0.025 0.000 0.467 180 S N -1.233 114.601 115.700 0.224 0.000 2.542 180 S HA 0.423 nan 4.470 nan 0.000 0.293 180 S C 0.562 175.187 174.600 0.041 0.000 1.089 180 S CA -1.329 57.004 58.200 0.222 0.000 0.961 180 S CB 3.263 66.543 63.200 0.134 0.000 1.062 180 S HN 0.148 8.534 8.310 0.127 0.000 0.483 181 L N 3.159 124.330 121.223 -0.087 0.000 2.043 181 L HA -0.401 nan 4.340 nan 0.000 0.212 181 L C 1.790 178.610 176.870 -0.084 0.000 1.075 181 L CA 3.418 58.090 54.840 -0.280 0.000 0.752 181 L CB -0.477 41.208 42.059 -0.624 0.000 0.891 181 L HN 1.016 9.246 8.230 -0.000 0.000 0.432 182 Q N -0.575 119.257 119.800 0.054 0.000 2.133 182 Q HA -0.407 nan 4.340 nan 0.000 0.208 182 Q C 2.501 178.516 176.000 0.025 0.000 0.991 182 Q CA 3.322 59.184 55.803 0.099 0.000 0.867 182 Q CB -0.406 28.404 28.738 0.119 0.000 0.911 182 Q HN 0.074 8.372 8.270 0.063 0.010 0.417 183 D N -1.538 118.872 120.400 0.017 0.000 2.371 183 D HA -0.154 nan 4.640 nan 0.000 0.221 183 D C 0.788 177.103 176.300 0.026 0.000 0.986 183 D CA 2.269 56.281 54.000 0.020 0.000 0.899 183 D CB -0.194 40.625 40.800 0.032 0.000 0.902 183 D HN -0.476 7.907 8.370 0.022 0.000 0.530 184 M N -3.511 116.078 119.600 -0.018 0.000 2.510 184 M HA -0.121 nan 4.480 nan 0.000 0.256 184 M C 0.012 176.325 176.300 0.022 0.000 1.132 184 M CA 1.050 56.377 55.300 0.044 0.000 1.105 184 M CB 1.202 33.682 32.600 -0.201 0.000 1.375 184 M HN -0.476 7.598 8.290 -0.058 0.181 0.477 185 L N -1.511 119.626 121.223 -0.142 0.000 2.400 185 L HA 0.328 nan 4.340 nan 0.000 0.264 185 L C -0.902 175.868 176.870 -0.166 0.000 1.061 185 L CA -2.282 52.363 54.840 -0.325 0.000 0.799 185 L CB -1.062 40.760 42.059 -0.395 0.000 1.240 185 L HN -0.692 7.436 8.230 -0.099 0.043 0.461 186 P HA -0.020 nan 4.420 nan 0.000 0.302 186 P C -0.163 177.115 177.300 -0.037 0.000 1.393 186 P CA 0.252 63.318 63.100 -0.057 0.000 0.818 186 P CB 0.384 32.077 31.700 -0.012 0.000 1.974 187 T N -4.577 110.012 114.554 0.059 0.000 8.187 187 T HA -0.328 nan 4.350 nan 0.000 0.386 187 T C 0.384 175.239 174.700 0.258 0.000 1.351 187 T CA 1.601 63.816 62.100 0.193 0.000 2.457 187 T CB -0.490 68.488 68.868 0.183 0.000 2.974 187 T HN 0.328 8.602 8.240 0.056 0.000 1.313 188 K N 1.828 122.315 120.400 0.146 0.000 2.598 188 K HA 0.299 nan 4.320 nan 0.000 0.226 188 K C -1.582 175.111 176.600 0.156 0.000 1.156 188 K CA -1.274 55.102 56.287 0.149 0.000 1.122 188 K CB -1.917 30.638 32.500 0.092 0.000 1.739 188 K HN 0.286 8.588 8.250 0.086 0.000 0.472 189 Y N -3.898 116.451 120.300 0.081 0.000 2.991 189 Y HA -0.388 nan 4.550 nan 0.000 0.461 189 Y C -0.601 175.053 175.900 -0.410 0.000 1.346 189 Y CA 2.302 60.336 58.100 -0.109 0.000 2.307 189 Y CB -1.050 37.310 38.460 -0.166 0.000 0.924 189 Y HN -0.567 7.892 8.280 0.299 0.000 0.486 190 T N 2.113 116.546 114.554 -0.200 0.000 2.744 190 T HA 0.610 nan 4.350 nan 0.000 0.291 190 T C -1.440 173.087 174.700 -0.289 0.000 0.957 190 T CA 0.721 62.563 62.100 -0.429 0.000 1.002 190 T CB -0.113 68.549 68.868 -0.342 0.000 0.919 190 T HN -0.336 7.901 8.240 -0.005 0.000 0.468 191 Y N 2.380 122.321 120.300 -0.599 0.000 2.744 191 Y HA 0.918 nan 4.550 nan 0.000 0.330 191 Y C -2.928 172.470 175.900 -0.838 0.000 1.263 191 Y CA -2.729 54.933 58.100 -0.731 0.000 1.065 191 Y CB 2.157 40.055 38.460 -0.936 0.000 1.306 191 Y HN 0.569 8.275 8.280 -0.956 0.000 0.459 192 F N -2.444 117.580 119.950 0.123 0.000 2.551 192 F HA 0.588 nan 4.527 nan 0.000 0.316 192 F C -1.414 174.534 175.800 0.246 0.000 1.089 192 F CA -1.435 56.649 58.000 0.141 0.000 0.915 192 F CB 4.078 43.142 39.000 0.106 0.000 1.186 192 F HN 0.665 8.925 8.300 0.108 0.105 0.456 193 R N 2.245 123.024 120.500 0.466 0.000 2.740 193 R HA 0.900 nan 4.340 nan 0.000 0.282 193 R C -2.521 174.103 176.300 0.541 0.000 0.969 193 R CA -2.480 53.867 56.100 0.412 0.000 0.918 193 R CB 3.539 34.028 30.300 0.315 0.000 1.175 193 R HN 0.550 8.996 8.270 0.473 0.109 0.464 194 Y N 1.128 121.608 120.300 0.301 0.000 2.598 194 Y HA 0.157 nan 4.550 nan 0.000 0.333 194 Y C -3.258 172.811 175.900 0.283 0.000 1.196 194 Y CA -1.005 57.257 58.100 0.271 0.000 1.145 194 Y CB 1.780 40.347 38.460 0.179 0.000 1.349 194 Y HN 0.205 8.617 8.280 0.220 0.000 0.469 195 N N 2.527 121.407 118.700 0.300 0.000 2.514 195 N HA 0.398 nan 4.740 nan 0.000 0.277 195 N C -0.481 175.189 175.510 0.266 0.000 1.126 195 N CA 0.944 54.111 53.050 0.196 0.000 0.978 195 N CB 1.543 40.148 38.487 0.196 0.000 1.106 195 N HN 0.585 9.207 8.380 0.404 0.000 0.461 196 G N 0.767 109.713 108.800 0.244 0.000 2.772 196 G HA2 0.532 nan 3.960 nan 0.000 0.284 196 G HA3 0.532 nan 3.960 nan 0.000 0.284 196 G C -2.965 172.134 174.900 0.331 0.000 1.217 196 G CA 0.237 45.541 45.100 0.341 0.000 0.831 196 G HN 0.686 9.096 8.290 0.201 0.000 0.523 197 S N -2.089 113.856 115.700 0.408 0.000 2.720 197 S HA 0.726 nan 4.470 nan 0.000 0.287 197 S C -0.536 174.288 174.600 0.374 0.000 1.168 197 S CA -1.556 56.825 58.200 0.302 0.000 0.832 197 S CB 2.980 66.287 63.200 0.179 0.000 1.166 197 S HN -0.282 8.282 8.310 0.424 0.000 0.493 198 L N 0.001 121.332 121.223 0.179 0.000 2.483 198 L HA -0.069 nan 4.340 nan 0.000 0.276 198 L C 0.531 177.501 176.870 0.167 0.000 1.213 198 L CA 0.657 55.572 54.840 0.125 0.000 0.843 198 L CB 0.467 42.497 42.059 -0.048 0.000 1.107 198 L HN -0.172 8.126 8.230 0.114 0.000 0.487 199 T N -5.698 108.992 114.554 0.225 0.000 3.169 199 T HA 0.052 nan 4.350 nan 0.000 0.250 199 T C -0.459 174.322 174.700 0.135 0.000 1.111 199 T CA 0.131 62.350 62.100 0.198 0.000 1.010 199 T CB -0.152 68.840 68.868 0.207 0.000 0.984 199 T HN 0.147 8.563 8.240 0.293 0.000 0.537 200 T N -5.177 109.297 114.554 -0.133 0.000 2.901 200 T HA 0.509 nan 4.350 nan 0.000 0.293 200 T C -2.796 171.375 174.700 -0.881 0.000 1.084 200 T CA -3.190 58.466 62.100 -0.740 0.000 1.008 200 T CB 0.828 69.342 68.868 -0.589 0.000 1.170 200 T HN -0.835 7.281 8.240 -0.086 0.072 0.509 201 P HA -0.026 nan 4.420 nan 0.000 0.268 201 P C -0.683 176.267 177.300 -0.583 0.000 1.208 201 P CA 0.297 62.779 63.100 -1.030 0.000 0.777 201 P CB 0.447 31.236 31.700 -1.519 0.000 0.875 202 N N -0.346 118.169 118.700 -0.310 0.000 2.434 202 N HA 0.033 nan 4.740 nan 0.000 0.196 202 N C -0.018 175.404 175.510 -0.146 0.000 1.183 202 N CA 0.220 53.132 53.050 -0.231 0.000 0.849 202 N CB 0.085 38.506 38.487 -0.111 0.000 0.992 202 N HN 0.135 8.394 8.380 -0.202 0.000 0.460 203 c N -2.345 116.164 118.600 -0.151 0.000 4.484 203 c HA -0.317 nan 4.570 nan 0.000 0.308 203 c C -1.162 172.938 174.090 0.016 0.000 1.291 203 c CA -0.670 55.634 56.329 -0.042 0.000 2.078 203 c CB -2.879 39.634 42.510 0.005 0.000 1.257 203 c HN -0.349 7.659 8.230 -0.228 0.085 0.736 204 D N 0.068 120.481 120.400 0.022 0.000 2.401 204 D HA -0.093 nan 4.640 nan 0.000 0.254 204 D C 0.346 176.709 176.300 0.105 0.000 1.192 204 D CA 0.612 54.654 54.000 0.069 0.000 0.885 204 D CB 0.241 41.103 40.800 0.104 0.000 1.147 204 D HN -0.063 8.303 8.370 -0.008 0.000 0.478 205 E N 4.600 124.861 120.200 0.102 0.000 2.705 205 E HA -0.061 nan 4.350 nan 0.000 0.272 205 E C -0.649 176.027 176.600 0.126 0.000 1.528 205 E CA 0.472 56.945 56.400 0.122 0.000 1.750 205 E CB -1.836 27.926 29.700 0.104 0.000 1.439 205 E HN 0.433 8.843 8.360 0.083 0.000 0.449 206 T N -4.598 110.046 114.554 0.150 0.000 3.316 206 T HA 0.253 nan 4.350 nan 0.000 0.253 206 T C -1.480 173.330 174.700 0.184 0.000 0.995 206 T CA -1.295 60.896 62.100 0.152 0.000 1.031 206 T CB -0.213 68.746 68.868 0.153 0.000 1.125 206 T HN -0.178 8.065 8.240 0.170 0.098 0.539 207 V N 1.962 121.948 119.914 0.120 0.000 2.588 207 V HA 0.749 nan 4.120 nan 0.000 0.304 207 V C -1.922 174.116 176.094 -0.093 0.000 1.042 207 V CA -1.199 61.091 62.300 -0.016 0.000 0.877 207 V CB 2.792 34.508 31.823 -0.179 0.000 0.996 207 V HN -0.435 7.772 8.190 0.131 0.062 0.425 208 I N 4.228 124.682 120.570 -0.194 0.000 2.307 208 I HA 0.387 nan 4.170 nan 0.000 0.289 208 I C -1.207 174.720 176.117 -0.316 0.000 1.021 208 I CA -0.831 60.368 61.300 -0.167 0.000 1.224 208 I CB 1.035 38.948 38.000 -0.144 0.000 1.376 208 I HN 0.788 8.765 8.210 -0.209 0.107 0.470 209 W N 8.326 129.431 121.300 -0.324 0.000 2.365 209 W HA 0.248 nan 4.660 nan 0.000 0.316 209 W C -1.045 175.343 176.519 -0.218 0.000 1.164 209 W CA -0.520 56.611 57.345 -0.358 0.000 1.204 209 W CB 1.765 30.818 29.460 -0.679 0.000 1.213 209 W HN 0.514 8.631 8.180 -0.105 0.000 0.539 210 T N 5.001 119.588 114.554 0.055 0.000 2.930 210 T HA 0.474 nan 4.350 nan 0.000 0.313 210 T C -1.952 172.688 174.700 -0.101 0.000 1.019 210 T CA 0.037 62.094 62.100 -0.072 0.000 1.004 210 T CB 0.522 69.237 68.868 -0.255 0.000 0.987 210 T HN 0.447 8.707 8.240 0.034 0.000 0.456 211 V N 7.113 127.024 119.914 -0.004 0.000 2.370 211 V HA 0.689 nan 4.120 nan 0.000 0.283 211 V C -0.840 175.244 176.094 -0.016 0.000 1.023 211 V CA -1.487 60.819 62.300 0.010 0.000 0.857 211 V CB 0.950 32.820 31.823 0.078 0.000 0.985 211 V HN 0.736 9.006 8.190 0.133 0.000 0.443 212 Y N 7.545 127.773 120.300 -0.119 0.000 2.299 212 Y HA 0.103 nan 4.550 nan 0.000 0.326 212 Y C 0.060 175.973 175.900 0.021 0.000 1.164 212 Y CA 0.196 58.257 58.100 -0.065 0.000 1.234 212 Y CB 1.091 39.443 38.460 -0.180 0.000 1.219 212 Y HN 0.174 8.472 8.280 0.030 0.000 0.497 213 K N 2.280 122.782 120.400 0.171 0.000 2.031 213 K HA -0.200 nan 4.320 nan 0.000 0.205 213 K C 0.349 177.015 176.600 0.110 0.000 1.049 213 K CA 1.108 57.495 56.287 0.166 0.000 0.939 213 K CB 0.330 32.888 32.500 0.096 0.000 0.717 213 K HN -0.183 8.133 8.250 0.111 0.000 0.438 214 Q N -0.740 119.134 119.800 0.124 0.000 2.297 214 Q HA 0.246 nan 4.340 nan 0.000 0.267 214 Q C -1.561 174.468 176.000 0.048 0.000 1.006 214 Q CA -1.838 54.016 55.803 0.085 0.000 0.896 214 Q CB -0.445 28.354 28.738 0.102 0.000 1.186 214 Q HN 0.067 8.436 8.270 0.166 0.000 0.392 215 P HA 0.440 nan 4.420 nan 0.000 0.281 215 P C -1.286 175.985 177.300 -0.048 0.000 1.264 215 P CA -1.553 61.484 63.100 -0.106 0.000 0.824 215 P CB 1.308 32.871 31.700 -0.228 0.000 1.092 216 I N 0.504 121.027 120.570 -0.078 0.000 2.336 216 I HA 0.112 nan 4.170 nan 0.000 0.292 216 I C -0.702 175.314 176.117 -0.168 0.000 0.991 216 I CA -0.669 60.555 61.300 -0.128 0.000 1.227 216 I CB 1.503 39.386 38.000 -0.195 0.000 1.366 216 I HN 0.669 8.721 8.210 -0.089 0.105 0.466 217 K N 7.303 127.619 120.400 -0.141 0.000 2.183 217 K HA 0.666 nan 4.320 nan 0.000 0.274 217 K C -0.640 175.863 176.600 -0.162 0.000 1.009 217 K CA -0.558 55.657 56.287 -0.121 0.000 0.888 217 K CB 0.983 33.450 32.500 -0.055 0.000 1.078 217 K HN 0.270 8.452 8.250 -0.112 0.000 0.459 218 I N -2.520 117.961 120.570 -0.147 0.000 2.892 218 I HA 0.587 nan 4.170 nan 0.000 0.306 218 I C -1.600 174.554 176.117 0.061 0.000 1.078 218 I CA -2.753 58.488 61.300 -0.098 0.000 1.032 218 I CB 3.529 41.419 38.000 -0.183 0.000 1.229 218 I HN 0.197 8.332 8.210 -0.124 0.000 0.435 219 H N 2.397 121.467 119.070 0.000 0.000 2.690 219 H HA 0.051 nan 4.556 nan 0.000 0.365 219 H C 0.641 176.018 175.328 0.082 0.000 1.142 219 H CA -0.451 55.615 56.048 0.030 0.000 1.417 219 H CB 1.431 31.213 29.762 0.032 0.000 1.446 219 H HN 0.049 8.757 8.280 0.179 -0.320 0.599 220 K N 5.538 125.948 120.400 0.016 0.000 2.160 220 K HA -0.462 nan 4.320 nan 0.000 0.206 220 K C 1.649 178.174 176.600 -0.125 0.000 1.047 220 K CA 3.814 60.075 56.287 -0.044 0.000 0.930 220 K CB -0.103 32.376 32.500 -0.035 0.000 0.720 220 K HN -0.034 8.482 8.250 0.443 0.000 0.450 221 N N -1.942 116.478 118.700 -0.467 0.000 2.300 221 N HA -0.180 nan 4.740 nan 0.000 0.179 221 N C 2.120 177.572 175.510 -0.096 0.000 1.016 221 N CA 2.848 55.745 53.050 -0.255 0.000 0.876 221 N CB 0.045 38.358 38.487 -0.290 0.000 0.979 221 N HN -0.363 7.326 8.380 -1.101 0.030 0.432 222 Q N 0.402 120.193 119.800 -0.015 0.000 2.079 222 Q HA -0.309 nan 4.340 nan 0.000 0.200 222 Q C 2.016 178.107 176.000 0.150 0.000 0.974 222 Q CA 2.639 58.479 55.803 0.062 0.000 0.840 222 Q CB 0.080 28.905 28.738 0.145 0.000 0.898 222 Q HN -0.574 7.576 8.270 -0.032 0.102 0.430 223 F N 0.866 120.859 119.950 0.071 0.000 2.102 223 F HA -0.330 nan 4.527 nan 0.000 0.298 223 F C 0.974 176.838 175.800 0.107 0.000 1.105 223 F CA 2.573 60.649 58.000 0.126 0.000 1.239 223 F CB 0.293 39.310 39.000 0.028 0.000 0.991 223 F HN -0.340 8.126 8.300 0.277 0.000 0.474 224 L N -4.107 116.992 121.223 -0.206 0.000 2.191 224 L HA -0.372 nan 4.340 nan 0.000 0.212 224 L C 2.057 178.765 176.870 -0.271 0.000 1.103 224 L CA 2.658 57.313 54.840 -0.308 0.000 0.769 224 L CB -0.711 41.270 42.059 -0.129 0.000 0.908 224 L HN -0.554 7.689 8.230 0.021 0.000 0.438 225 E N -0.939 119.114 120.200 -0.245 0.000 2.160 225 E HA -0.313 nan 4.350 nan 0.000 0.195 225 E C 2.351 178.694 176.600 -0.427 0.000 0.991 225 E CA 2.558 58.767 56.400 -0.319 0.000 0.810 225 E CB -0.786 28.691 29.700 -0.372 0.000 0.742 225 E HN -0.520 7.699 8.360 -0.185 0.030 0.466 226 F N -1.288 118.355 119.950 -0.512 0.000 2.754 226 F HA -0.265 nan 4.527 nan 0.000 0.298 226 F C 0.611 176.146 175.800 -0.442 0.000 1.234 226 F CA 0.887 58.466 58.000 -0.703 0.000 1.460 226 F CB -1.242 36.874 39.000 -1.474 0.000 1.120 226 F HN -0.761 7.355 8.300 -0.266 0.025 0.592 227 K N -0.422 119.860 120.400 -0.197 0.000 4.009 227 K HA -0.677 nan 4.320 nan 0.000 0.246 227 K C 0.946 177.395 176.600 -0.251 0.000 0.815 227 K CA 3.170 59.346 56.287 -0.184 0.000 0.923 227 K CB -0.829 31.588 32.500 -0.138 0.000 1.721 227 K HN -0.227 7.897 8.250 -0.210 0.000 0.618 228 N N -3.820 114.714 118.700 -0.276 0.000 2.432 228 N HA -0.001 nan 4.740 nan 0.000 0.174 228 N C 0.620 175.913 175.510 -0.361 0.000 1.037 228 N CA 1.331 54.239 53.050 -0.235 0.000 0.892 228 N CB 1.211 39.594 38.487 -0.173 0.000 1.049 228 N HN -0.594 7.623 8.380 -0.271 0.000 0.442 229 L N 0.477 121.463 121.223 -0.395 0.000 2.349 229 L HA 0.175 nan 4.340 nan 0.000 0.275 229 L C -1.575 174.942 176.870 -0.588 0.000 1.115 229 L CA 0.599 55.255 54.840 -0.306 0.000 0.820 229 L CB 0.504 42.540 42.059 -0.039 0.000 1.135 229 L HN -0.436 7.597 8.230 -0.327 0.000 0.445 230 Y N 0.236 120.495 120.300 -0.069 0.000 2.499 230 Y HA 0.116 nan 4.550 nan 0.000 0.347 230 Y C -0.912 174.929 175.900 -0.097 0.000 0.987 230 Y CA -0.565 57.490 58.100 -0.074 0.000 1.044 230 Y CB 2.851 41.302 38.460 -0.015 0.000 1.245 230 Y HN -0.135 8.158 8.280 0.022 0.000 0.461 231 Y N -0.557 119.818 120.300 0.126 0.000 2.365 231 Y HA -0.167 nan 4.550 nan 0.000 0.293 231 Y C -0.028 175.870 175.900 -0.002 0.000 1.119 231 Y CA 2.467 60.579 58.100 0.019 0.000 1.203 231 Y CB 1.050 39.523 38.460 0.022 0.000 1.026 231 Y HN 0.117 8.535 8.280 0.230 0.000 0.549 232 D N -3.666 116.863 120.400 0.215 0.000 2.299 232 D HA 0.067 nan 4.640 nan 0.000 0.243 232 D C -0.602 175.736 176.300 0.062 0.000 0.982 232 D CA -1.932 52.134 54.000 0.110 0.000 0.924 232 D CB 1.628 42.483 40.800 0.092 0.000 1.238 232 D HN -0.773 7.762 8.370 0.275 0.000 0.484 237 Q N -2.279 117.424 119.800 -0.161 0.000 2.439 237 Q HA -0.370 nan 4.340 nan 0.000 0.325 237 Q C -0.326 175.527 176.000 -0.244 0.000 1.372 237 Q CA 1.208 56.766 55.803 -0.408 0.000 0.909 237 Q CB -1.528 26.702 28.738 -0.847 0.000 1.167 237 Q HN -0.054 7.964 8.270 -0.089 0.198 0.418 238 K N -2.761 117.630 120.400 -0.016 0.000 2.348 238 K HA 0.023 nan 4.320 nan 0.000 0.194 238 K C -0.421 176.270 176.600 0.151 0.000 1.052 238 K CA 0.649 56.966 56.287 0.050 0.000 1.004 238 K CB 1.535 34.057 32.500 0.037 0.000 0.873 238 K HN -0.384 8.344 8.250 0.017 -0.468 0.523 239 L N 0.924 122.287 121.223 0.234 0.000 2.342 239 L HA 0.237 nan 4.340 nan 0.000 0.276 239 L C -2.193 174.887 176.870 0.348 0.000 0.997 239 L CA -1.237 53.767 54.840 0.274 0.000 0.838 239 L CB 1.976 44.191 42.059 0.260 0.000 1.224 239 L HN -0.353 8.321 8.230 0.234 -0.303 0.416 240 N N 4.643 123.477 118.700 0.224 0.000 2.297 240 N HA 0.076 nan 4.740 nan 0.000 0.232 240 N C -1.300 174.132 175.510 -0.130 0.000 1.311 240 N CA 1.142 54.147 53.050 -0.074 0.000 0.897 240 N CB 0.586 39.002 38.487 -0.118 0.000 1.137 240 N HN 0.292 8.796 8.380 0.206 0.000 0.449 241 M N 1.852 121.256 119.600 -0.327 0.000 2.080 241 M HA 0.200 nan 4.480 nan 0.000 0.350 241 M C -2.193 173.965 176.300 -0.236 0.000 1.173 241 M CA 0.048 54.982 55.300 -0.610 0.000 1.052 241 M CB 0.733 32.957 32.600 -0.626 0.000 1.577 241 M HN 0.455 8.467 8.290 -0.340 0.074 0.455 242 K N 1.292 121.502 120.400 -0.317 0.000 2.658 242 K HA 0.173 nan 4.320 nan 0.000 0.293 242 K C -1.114 175.358 176.600 -0.213 0.000 1.026 242 K CA -0.883 55.196 56.287 -0.346 0.000 0.871 242 K CB 2.333 34.835 32.500 0.002 0.000 1.524 242 K HN 0.088 8.231 8.250 -0.178 0.000 0.400 243 D N -2.324 117.924 120.400 -0.254 0.000 2.772 243 D HA -0.232 nan 4.640 nan 0.000 0.233 243 D C 0.528 176.662 176.300 -0.276 0.000 1.143 243 D CA 1.844 55.752 54.000 -0.153 0.000 0.700 243 D CB -0.456 40.328 40.800 -0.027 0.000 1.076 243 D HN 0.417 8.501 8.370 -0.306 0.103 0.430 244 N N -3.242 115.154 118.700 -0.506 0.000 2.843 244 N HA 0.020 nan 4.740 nan 0.000 0.284 244 N C -2.133 172.951 175.510 -0.710 0.000 1.274 244 N CA -0.997 51.464 53.050 -0.982 0.000 1.045 244 N CB -0.920 37.170 38.487 -0.661 0.000 1.370 244 N HN -0.340 7.672 8.380 -0.581 0.020 0.525 245 V N 0.497 120.195 119.914 -0.361 0.000 2.555 245 V HA 0.252 nan 4.120 nan 0.000 0.302 245 V C -1.368 174.827 176.094 0.167 0.000 1.038 245 V CA -1.496 60.804 62.300 0.001 0.000 0.887 245 V CB 1.824 33.661 31.823 0.022 0.000 0.991 245 V HN -0.568 7.320 8.190 -0.336 0.100 0.434 246 R N 7.646 128.303 120.500 0.261 0.000 2.410 246 R HA 0.389 nan 4.340 nan 0.000 0.288 246 R C -1.647 174.680 176.300 0.045 0.000 1.051 246 R CA -2.367 53.856 56.100 0.206 0.000 1.021 246 R CB 1.396 31.859 30.300 0.271 0.000 1.032 246 R HN -0.152 8.535 8.270 0.219 -0.286 0.481 247 P HA 0.044 nan 4.420 nan 0.000 0.272 247 P C -0.977 176.289 177.300 -0.057 0.000 1.223 247 P CA -0.727 62.348 63.100 -0.042 0.000 0.784 247 P CB 0.592 32.246 31.700 -0.077 0.000 0.923 248 L N 0.011 121.210 121.223 -0.040 0.000 2.653 248 L HA -0.179 nan 4.340 nan 0.000 0.288 248 L C -0.240 176.573 176.870 -0.096 0.000 1.243 248 L CA 0.938 55.731 54.840 -0.078 0.000 0.906 248 L CB -0.149 41.878 42.059 -0.054 0.000 1.154 248 L HN 0.040 8.269 8.230 -0.002 0.000 0.498 249 Q N 5.069 124.796 119.800 -0.121 0.000 2.235 249 Q HA 0.399 nan 4.340 nan 0.000 0.256 249 Q C -2.187 173.752 176.000 -0.102 0.000 0.951 249 Q CA -3.313 52.431 55.803 -0.098 0.000 0.890 249 Q CB 0.702 29.389 28.738 -0.084 0.000 1.279 249 Q HN 0.398 8.466 8.270 -0.160 0.105 0.444 250 P HA 0.029 nan 4.420 nan 0.000 0.267 250 P C 0.300 177.551 177.300 -0.082 0.000 1.205 250 P CA -0.264 62.790 63.100 -0.076 0.000 0.765 250 P CB 0.895 32.562 31.700 -0.055 0.000 0.828 251 L N 4.129 125.290 121.223 -0.103 0.000 2.187 251 L HA -0.291 nan 4.340 nan 0.000 0.213 251 L C 0.625 177.455 176.870 -0.067 0.000 1.100 251 L CA 1.850 56.620 54.840 -0.116 0.000 0.765 251 L CB -0.625 41.350 42.059 -0.139 0.000 0.904 251 L HN 0.411 8.577 8.230 -0.106 0.000 0.437 252 G N -2.095 106.675 108.800 -0.049 0.000 2.550 252 G HA2 -0.368 nan 3.960 nan 0.000 0.277 252 G HA3 -0.368 nan 3.960 nan 0.000 0.277 252 G C -0.151 174.733 174.900 -0.027 0.000 1.190 252 G CA 1.028 46.113 45.100 -0.026 0.000 0.971 252 G HN -0.103 8.119 8.290 -0.056 0.035 0.559 253 K N 2.514 122.908 120.400 -0.010 0.000 2.373 253 K HA 0.182 nan 4.320 nan 0.000 0.202 253 K C 0.449 177.045 176.600 -0.007 0.000 1.025 253 K CA -0.916 55.365 56.287 -0.010 0.000 1.115 253 K CB -0.226 32.275 32.500 0.002 0.000 0.858 253 K HN 0.255 8.507 8.250 0.004 0.000 0.525 254 R N 0.916 121.417 120.500 0.001 0.000 2.784 254 R HA -0.108 nan 4.340 nan 0.000 0.266 254 R C -0.762 175.511 176.300 -0.045 0.000 1.044 254 R CA 0.662 56.773 56.100 0.019 0.000 1.151 254 R CB 0.540 30.880 30.300 0.067 0.000 1.037 254 R HN -0.730 7.474 8.270 -0.003 0.065 0.478 255 Q N 0.588 120.353 119.800 -0.059 0.000 2.333 255 Q HA 0.147 nan 4.340 nan 0.000 0.267 255 Q C -1.330 174.464 176.000 -0.343 0.000 1.012 255 Q CA -0.841 54.814 55.803 -0.246 0.000 0.824 255 Q CB 2.240 30.786 28.738 -0.320 0.000 1.290 255 Q HN 0.139 8.425 8.270 0.027 0.000 0.449 256 V N 5.769 125.465 119.914 -0.363 0.000 2.394 256 V HA 0.390 nan 4.120 nan 0.000 0.282 256 V C -1.047 174.870 176.094 -0.294 0.000 1.031 256 V CA -0.714 61.469 62.300 -0.194 0.000 0.881 256 V CB 0.806 32.547 31.823 -0.136 0.000 0.982 256 V HN 0.342 8.329 8.190 -0.339 0.000 0.451 257 F N 6.063 126.114 119.950 0.169 0.000 2.509 257 F HA 0.792 nan 4.527 nan 0.000 0.334 257 F C -1.192 174.711 175.800 0.172 0.000 1.060 257 F CA -1.980 56.100 58.000 0.133 0.000 0.997 257 F CB 3.233 42.280 39.000 0.079 0.000 1.271 257 F HN 0.670 9.201 8.300 0.385 0.000 0.488 258 K N -1.711 118.844 120.400 0.258 0.000 2.469 258 K HA 0.606 nan 4.320 nan 0.000 0.254 258 K C 0.255 176.766 176.600 -0.149 0.000 0.939 258 K CA -1.324 54.961 56.287 -0.004 0.000 0.812 258 K CB 2.919 35.445 32.500 0.043 0.000 1.301 258 K HN 0.366 8.785 8.250 0.282 0.000 0.433 259 S N 0.739 116.171 115.700 -0.446 0.000 2.453 259 S HA -0.174 nan 4.470 nan 0.000 0.231 259 S C 0.369 174.943 174.600 -0.044 0.000 1.005 259 S CA 2.441 60.388 58.200 -0.422 0.000 0.949 259 S CB 0.297 62.924 63.200 -0.956 0.000 0.774 259 S HN 0.005 7.901 8.310 -0.690 0.000 0.510 260 H N 0.321 119.249 119.070 -0.237 0.000 2.567 260 H HA 0.164 nan 4.556 nan 0.000 0.345 260 H C -1.444 173.833 175.328 -0.084 0.000 1.169 260 H CA -0.482 55.480 56.048 -0.142 0.000 1.227 260 H CB 2.090 31.771 29.762 -0.135 0.000 1.607 260 H HN -0.430 7.737 8.280 -0.132 0.034 0.534 261 A N 0.000 122.790 122.820 -0.049 0.000 2.254 261 A HA 0.000 nan 4.320 nan 0.000 0.244 261 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 261 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 261 A HN 0.000 8.033 8.150 -0.196 0.000 0.486