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 1gm9_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGXPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQTA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.531 174.600 -0.114 0.000 1.055 3 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 3 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 4 S N 2.488 118.116 115.700 -0.119 0.000 2.399 4 S HA 0.045 4.521 4.470 0.010 0.000 0.231 4 S C 1.670 176.004 174.600 -0.443 0.000 1.022 4 S CA 1.549 59.640 58.200 -0.181 0.000 0.983 4 S CB -0.504 62.647 63.200 -0.082 0.000 0.803 4 S HN 0.610 nan 8.310 nan 0.000 0.480 5 S N 0.707 116.228 115.700 -0.298 0.000 2.527 5 S HA 0.093 4.569 4.470 0.010 0.000 0.222 5 S C 0.596 175.064 174.600 -0.221 0.000 0.985 5 S CA -0.009 58.034 58.200 -0.260 0.000 0.921 5 S CB -0.006 63.174 63.200 -0.033 0.000 0.772 5 S HN 0.624 nan 8.310 nan 0.000 0.529 6 E N 1.085 121.166 120.200 -0.197 0.000 2.313 6 E HA 0.399 4.755 4.350 0.010 0.000 0.276 6 E C -1.058 175.501 176.600 -0.069 0.000 1.031 6 E CA -0.185 56.158 56.400 -0.095 0.000 0.857 6 E CB 0.502 30.163 29.700 -0.066 0.000 1.040 6 E HN 0.213 nan 8.360 nan 0.000 0.408 7 I N 4.508 125.065 120.570 -0.022 0.000 2.478 7 I HA 0.267 4.443 4.170 0.010 0.000 0.287 7 I C -0.514 175.618 176.117 0.026 0.000 1.042 7 I CA -0.752 60.556 61.300 0.012 0.000 1.067 7 I CB 1.821 39.823 38.000 0.003 0.000 1.233 7 I HN 0.398 nan 8.210 nan 0.000 0.431 8 K N 7.392 127.845 120.400 0.088 0.000 2.235 8 K HA 0.667 4.993 4.320 0.010 0.000 0.266 8 K C -1.266 175.452 176.600 0.197 0.000 0.980 8 K CA -0.481 55.873 56.287 0.111 0.000 0.849 8 K CB 1.301 33.841 32.500 0.067 0.000 1.098 8 K HN 0.555 nan 8.250 nan 0.000 0.445 9 I N 4.768 125.416 120.570 0.129 0.000 2.355 9 I HA 0.257 4.433 4.170 0.010 0.000 0.288 9 I C -0.891 175.308 176.117 0.137 0.000 0.999 9 I CA -1.080 60.295 61.300 0.125 0.000 1.163 9 I CB 1.840 39.889 38.000 0.081 0.000 1.316 9 I HN 0.253 nan 8.210 nan 0.000 0.454 10 V N 6.879 126.914 119.914 0.202 0.000 2.487 10 V HA 0.481 4.607 4.120 0.010 0.000 0.298 10 V C -0.049 176.145 176.094 0.166 0.000 1.028 10 V CA -0.697 61.704 62.300 0.168 0.000 0.860 10 V CB 1.966 33.910 31.823 0.201 0.000 0.991 10 V HN 0.656 nan 8.190 nan 0.000 0.427 11 R N 2.660 123.222 120.500 0.103 0.000 2.460 11 R HA 0.466 4.812 4.340 0.010 0.000 0.303 11 R C -0.509 175.845 176.300 0.092 0.000 0.968 11 R CA -0.743 55.413 56.100 0.093 0.000 0.889 11 R CB 1.642 31.964 30.300 0.036 0.000 1.123 11 R HN 0.911 nan 8.270 nan 0.000 0.455 12 D N 1.118 121.595 120.400 0.129 0.000 2.440 12 D HA -0.034 4.612 4.640 0.010 0.000 0.269 12 D C 0.290 176.622 176.300 0.054 0.000 1.249 12 D CA -0.277 53.786 54.000 0.106 0.000 1.055 12 D CB 0.554 41.455 40.800 0.169 0.000 1.104 12 D HN 0.465 nan 8.370 nan 0.000 0.561 13 E N -1.806 118.408 120.200 0.022 0.000 2.418 13 E HA -0.107 4.249 4.350 0.010 0.000 0.197 13 E C 0.443 176.886 176.600 -0.262 0.000 1.026 13 E CA 0.589 56.920 56.400 -0.115 0.000 0.862 13 E CB -0.237 29.358 29.700 -0.176 0.000 0.799 13 E HN 0.421 nan 8.360 nan 0.000 0.518 14 Y N -0.012 120.296 120.300 0.013 0.000 2.555 14 Y HA 0.268 4.824 4.550 0.011 0.000 0.259 14 Y C 1.029 176.928 175.900 -0.002 0.000 1.179 14 Y CA 0.162 58.265 58.100 0.005 0.000 1.230 14 Y CB 0.853 39.316 38.460 0.005 0.000 1.146 14 Y HN 0.021 nan 8.280 nan 0.000 0.526 18 H N 1.883 120.899 119.070 -0.089 0.000 2.589 18 H HA 0.388 4.950 4.556 0.011 0.000 0.335 18 H C -0.343 174.832 175.328 -0.255 0.000 1.019 18 H CA -0.511 55.423 56.048 -0.190 0.000 1.213 18 H CB 2.064 31.787 29.762 -0.066 0.000 1.472 18 H HN 0.237 nan 8.280 nan 0.000 0.508 19 I N 4.145 124.503 120.570 -0.353 0.000 2.359 19 I HA 0.178 4.354 4.170 0.010 0.000 0.294 19 I C -0.388 175.393 176.117 -0.559 0.000 0.987 19 I CA -0.684 60.435 61.300 -0.301 0.000 1.225 19 I CB 0.610 38.457 38.000 -0.255 0.000 1.366 19 I HN 0.447 nan 8.210 nan 0.000 0.466 20 Y N 4.381 124.663 120.300 -0.029 0.000 2.328 20 Y HA 0.730 5.286 4.550 0.010 0.000 0.336 20 Y C 0.322 176.205 175.900 -0.029 0.000 0.960 20 Y CA -0.622 57.462 58.100 -0.027 0.000 1.134 20 Y CB 1.905 40.352 38.460 -0.021 0.000 1.166 20 Y HN 0.707 nan 8.280 nan 0.000 0.464 21 A N 2.015 124.874 122.820 0.066 0.000 2.602 21 A HA 0.554 4.880 4.320 0.010 0.000 0.290 21 A C -0.449 177.161 177.584 0.044 0.000 1.114 21 A CA -0.887 51.179 52.037 0.049 0.000 0.683 21 A CB 1.304 20.343 19.000 0.064 0.000 1.281 21 A HN 0.679 nan 8.150 nan 0.000 0.416 22 N N 0.234 118.947 118.700 0.022 0.000 2.205 22 N HA 0.149 4.895 4.740 0.010 0.000 0.201 22 N C -0.914 174.638 175.510 0.072 0.000 1.128 22 N CA 0.775 53.841 53.050 0.027 0.000 0.867 22 N CB 0.795 39.267 38.487 -0.025 0.000 0.996 22 N HN 0.839 nan 8.380 nan 0.000 0.503 23 D N -2.648 117.839 120.400 0.145 0.000 2.596 23 D HA 0.220 4.866 4.640 0.010 0.000 0.262 23 D C 0.651 177.122 176.300 0.285 0.000 1.210 23 D CA -0.503 53.624 54.000 0.211 0.000 0.873 23 D CB 0.480 41.422 40.800 0.238 0.000 1.408 23 D HN -0.309 nan 8.370 nan 0.000 0.441 24 T N -0.634 114.099 114.554 0.299 0.000 2.708 24 T HA -0.118 4.238 4.350 0.010 0.000 0.266 24 T C 1.184 176.167 174.700 0.471 0.000 1.037 24 T CA 1.606 63.932 62.100 0.376 0.000 1.146 24 T CB -0.563 68.494 68.868 0.314 0.000 0.865 24 T HN 0.550 nan 8.240 nan 0.000 0.435 25 W N 1.391 122.828 121.300 0.229 0.000 2.358 25 W HA -0.157 4.510 4.660 0.011 0.000 0.303 25 W C 2.112 178.714 176.519 0.139 0.000 1.208 25 W CA 1.379 58.828 57.345 0.173 0.000 1.274 25 W CB -0.410 29.080 29.460 0.050 0.000 1.138 25 W HN 0.427 nan 8.180 nan 0.000 0.515 26 H N -0.723 118.553 119.070 0.342 0.000 2.423 26 H HA -0.140 4.422 4.556 0.010 0.000 0.297 26 H C 1.925 177.241 175.328 -0.020 0.000 1.075 26 H CA 1.903 57.992 56.048 0.068 0.000 1.342 26 H CB -0.546 29.287 29.762 0.118 0.000 1.395 26 H HN 0.153 nan 8.280 nan 0.000 0.530 27 L N -0.372 120.922 121.223 0.118 0.000 1.994 27 L HA -0.128 4.218 4.340 0.010 0.000 0.208 27 L C 1.496 178.240 176.870 -0.211 0.000 1.071 27 L CA 1.649 56.431 54.840 -0.097 0.000 0.745 27 L CB -0.650 41.300 42.059 -0.181 0.000 0.892 27 L HN 0.139 nan 8.230 nan 0.000 0.431 28 F N -1.964 118.021 119.950 0.060 0.000 2.293 28 F HA -0.179 4.354 4.527 0.009 0.000 0.300 28 F C 2.301 178.057 175.800 -0.073 0.000 1.086 28 F CA 1.430 59.472 58.000 0.070 0.000 1.375 28 F CB -0.789 38.277 39.000 0.110 0.000 1.045 28 F HN 0.180 nan 8.300 nan 0.000 0.516 29 Y N 0.894 121.020 120.300 -0.289 0.000 2.181 29 Y HA -0.120 4.436 4.550 0.011 0.000 0.288 29 Y C 2.446 178.202 175.900 -0.240 0.000 1.146 29 Y CA 1.452 59.286 58.100 -0.442 0.000 1.164 29 Y CB -0.956 36.986 38.460 -0.865 0.000 0.982 29 Y HN 0.004 nan 8.280 nan 0.000 0.515 30 G N -0.773 108.086 108.800 0.098 0.000 2.422 30 G HA2 -0.336 3.630 3.960 0.010 0.000 0.218 30 G HA3 -0.336 3.630 3.960 0.010 0.000 0.218 30 G C 1.607 176.525 174.900 0.029 0.000 1.146 30 G CA 1.022 46.158 45.100 0.060 0.000 0.769 30 G HN 0.503 nan 8.290 nan 0.000 0.547 31 Y N 2.228 122.406 120.300 -0.204 0.000 2.114 31 Y HA -0.057 4.499 4.550 0.009 0.000 0.284 31 Y C 2.770 178.404 175.900 -0.444 0.000 1.143 31 Y CA 1.168 59.112 58.100 -0.259 0.000 1.135 31 Y CB -0.938 37.405 38.460 -0.196 0.000 0.980 31 Y HN 0.134 nan 8.280 nan 0.000 0.499 32 G N -1.148 107.287 108.800 -0.609 0.000 2.440 32 G HA2 -0.369 3.597 3.960 0.010 0.000 0.218 32 G HA3 -0.369 3.597 3.960 0.010 0.000 0.218 32 G C 1.729 176.314 174.900 -0.525 0.000 1.154 32 G CA 1.039 45.539 45.100 -1.000 0.000 0.767 32 G HN 0.540 nan 8.290 nan 0.000 0.552 33 Y N 1.691 121.719 120.300 -0.454 0.000 2.145 33 Y HA -0.191 4.365 4.550 0.011 0.000 0.286 33 Y C 2.937 178.641 175.900 -0.326 0.000 1.145 33 Y CA 2.222 60.126 58.100 -0.327 0.000 1.148 33 Y CB -0.286 38.038 38.460 -0.228 0.000 0.981 33 Y HN 0.126 nan 8.280 nan 0.000 0.507 34 V N -3.086 116.756 119.914 -0.121 0.000 2.515 34 V HA -0.158 3.968 4.120 0.010 0.000 0.250 34 V C 2.034 177.973 176.094 -0.259 0.000 1.058 34 V CA 1.553 63.722 62.300 -0.217 0.000 1.064 34 V CB -1.394 30.373 31.823 -0.093 0.000 0.675 34 V HN 0.242 nan 8.190 nan 0.000 0.461 35 V N 1.240 121.017 119.914 -0.229 0.000 2.343 35 V HA -0.163 3.963 4.120 0.010 0.000 0.247 35 V C 3.103 179.044 176.094 -0.254 0.000 1.051 35 V CA 2.244 64.415 62.300 -0.216 0.000 1.036 35 V CB -1.204 30.442 31.823 -0.296 0.000 0.654 35 V HN 0.655 nan 8.190 nan 0.000 0.451 36 A N -1.051 121.569 122.820 -0.334 0.000 1.969 36 A HA -0.236 4.090 4.320 0.010 0.000 0.218 36 A C 2.168 179.599 177.584 -0.255 0.000 1.169 36 A CA 1.596 53.497 52.037 -0.225 0.000 0.635 36 A CB -0.359 18.555 19.000 -0.143 0.000 0.810 36 A HN 0.632 nan 8.150 nan 0.000 0.445 37 Q N -0.713 118.709 119.800 -0.629 0.000 2.123 37 Q HA -0.121 4.225 4.340 0.010 0.000 0.199 37 Q C 1.082 176.904 176.000 -0.298 0.000 0.966 37 Q CA 1.353 56.698 55.803 -0.762 0.000 0.845 37 Q CB -0.046 28.084 28.738 -1.013 0.000 0.907 37 Q HN 0.569 nan 8.270 nan 0.000 0.439 38 D N -0.486 119.781 120.400 -0.222 0.000 2.240 38 D HA 0.011 4.657 4.640 0.010 0.000 0.206 38 D C 0.837 177.118 176.300 -0.032 0.000 0.963 38 D CA 0.720 54.656 54.000 -0.106 0.000 0.863 38 D CB 0.473 41.218 40.800 -0.092 0.000 0.973 38 D HN -0.019 nan 8.370 nan 0.000 0.501 39 R N 0.551 121.037 120.500 -0.023 0.000 2.637 39 R HA 0.154 4.500 4.340 0.010 0.000 0.446 39 R C 1.211 177.553 176.300 0.069 0.000 1.024 39 R CA -0.250 55.867 56.100 0.027 0.000 1.080 39 R CB -0.059 30.247 30.300 0.008 0.000 1.421 39 R HN 0.066 nan 8.270 nan 0.000 0.593 40 L N 0.389 121.688 121.223 0.127 0.000 2.012 40 L HA -0.092 4.254 4.340 0.010 0.000 0.210 40 L C 1.805 178.868 176.870 0.321 0.000 1.073 40 L CA 1.881 56.861 54.840 0.232 0.000 0.748 40 L CB -0.555 41.701 42.059 0.329 0.000 0.891 40 L HN 0.199 nan 8.230 nan 0.000 0.431 41 F N -0.024 119.989 119.950 0.106 0.000 2.146 41 F HA -0.226 4.305 4.527 0.007 0.000 0.298 41 F C 2.691 178.446 175.800 -0.075 0.000 1.096 41 F CA 2.005 59.901 58.000 -0.174 0.000 1.275 41 F CB -0.421 38.319 39.000 -0.433 0.000 1.008 41 F HN 0.340 nan 8.300 nan 0.000 0.480 42 Q N -0.338 119.471 119.800 0.015 0.000 2.061 42 Q HA -0.244 4.102 4.340 0.010 0.000 0.204 42 Q C 2.097 178.070 176.000 -0.044 0.000 0.984 42 Q CA 2.089 57.865 55.803 -0.046 0.000 0.846 42 Q CB -0.116 28.640 28.738 0.031 0.000 0.902 42 Q HN 0.324 nan 8.270 nan 0.000 0.421 43 M N 0.262 119.895 119.600 0.054 0.000 2.132 43 M HA -0.128 4.358 4.480 0.010 0.000 0.263 43 M C 2.050 178.549 176.300 0.331 0.000 1.065 43 M CA 1.517 56.922 55.300 0.175 0.000 1.122 43 M CB -0.978 31.673 32.600 0.086 0.000 1.365 43 M HN 0.255 nan 8.290 nan 0.000 0.411 44 E N 0.725 121.087 120.200 0.269 0.000 2.077 44 E HA -0.156 4.200 4.350 0.010 0.000 0.193 44 E C 1.874 178.451 176.600 -0.038 0.000 0.989 44 E CA 1.489 58.035 56.400 0.245 0.000 0.800 44 E CB -0.040 29.851 29.700 0.318 0.000 0.746 44 E HN 0.236 nan 8.360 nan 0.000 0.452 45 M N 0.080 119.510 119.600 -0.282 0.000 2.254 45 M HA 0.088 4.574 4.480 0.010 0.000 0.265 45 M C 2.270 178.457 176.300 -0.188 0.000 1.066 45 M CA 1.414 56.497 55.300 -0.362 0.000 1.123 45 M CB -1.281 30.944 32.600 -0.627 0.000 1.388 45 M HN 0.278 nan 8.290 nan 0.000 0.425 46 A N 0.293 123.058 122.820 -0.093 0.000 1.877 46 A HA -0.201 4.125 4.320 0.010 0.000 0.216 46 A C 2.385 179.953 177.584 -0.027 0.000 1.186 46 A CA 1.975 53.995 52.037 -0.028 0.000 0.620 46 A CB -0.739 18.282 19.000 0.035 0.000 0.822 46 A HN 0.468 nan 8.150 nan 0.000 0.443 47 R N -0.343 120.151 120.500 -0.010 0.000 2.096 47 R HA -0.172 4.174 4.340 0.010 0.000 0.240 47 R C 2.385 178.600 176.300 -0.142 0.000 1.139 47 R CA 1.921 57.936 56.100 -0.142 0.000 0.952 47 R CB -0.282 29.793 30.300 -0.375 0.000 0.854 47 R HN 0.532 nan 8.270 nan 0.000 0.436 48 R N -0.291 120.133 120.500 -0.126 0.000 2.096 48 R HA -0.040 4.306 4.340 0.010 0.000 0.235 48 R C 2.426 178.714 176.300 -0.020 0.000 1.127 48 R CA 1.643 57.679 56.100 -0.107 0.000 0.968 48 R CB -0.118 30.082 30.300 -0.166 0.000 0.861 48 R HN 0.229 nan 8.270 nan 0.000 0.440 49 S N 0.160 115.854 115.700 -0.011 0.000 2.368 49 S HA -0.117 4.359 4.470 0.010 0.000 0.224 49 S C 2.076 176.729 174.600 0.088 0.000 1.029 49 S CA 1.861 60.157 58.200 0.160 0.000 0.988 49 S CB -0.262 62.981 63.200 0.071 0.000 0.838 49 S HN 0.561 nan 8.310 nan 0.000 0.462 50 T N -0.151 114.368 114.554 -0.059 0.000 3.055 50 T HA 0.088 4.444 4.350 0.010 0.000 0.265 50 T C 1.270 175.805 174.700 -0.275 0.000 1.111 50 T CA 0.585 62.576 62.100 -0.182 0.000 1.118 50 T CB -0.146 68.594 68.868 -0.212 0.000 0.909 50 T HN 0.373 nan 8.240 nan 0.000 0.501 51 Q N 0.393 120.100 119.800 -0.155 0.000 2.189 51 Q HA 0.384 4.730 4.340 0.010 0.000 0.223 51 Q C 0.894 176.890 176.000 -0.006 0.000 0.828 51 Q CA -0.060 55.699 55.803 -0.075 0.000 0.967 51 Q CB 1.003 29.743 28.738 0.003 0.000 1.139 51 Q HN 0.640 nan 8.270 nan 0.000 0.497 52 G N 2.348 111.129 108.800 -0.032 0.000 2.324 52 G HA2 -0.255 3.712 3.960 0.010 0.000 0.292 52 G HA3 -0.255 3.712 3.960 0.010 0.000 0.292 52 G C 0.327 175.243 174.900 0.028 0.000 1.079 52 G CA 0.732 45.823 45.100 -0.016 0.000 1.026 52 G HN 0.364 nan 8.290 nan 0.000 0.506 53 T N -3.607 110.959 114.554 0.021 0.000 3.380 53 T HA 0.473 4.829 4.350 0.010 0.000 0.289 53 T C 1.655 176.316 174.700 -0.064 0.000 1.012 53 T CA 0.615 62.700 62.100 -0.024 0.000 0.944 53 T CB 0.880 69.714 68.868 -0.057 0.000 1.172 53 T HN 0.396 nan 8.240 nan 0.000 0.502 54 V N 1.212 121.121 119.914 -0.009 0.000 2.488 54 V HA 0.054 4.180 4.120 0.010 0.000 0.246 54 V C 3.109 179.113 176.094 -0.150 0.000 1.046 54 V CA 1.781 63.984 62.300 -0.161 0.000 1.053 54 V CB -1.072 30.591 31.823 -0.265 0.000 0.679 54 V HN 0.707 nan 8.190 nan 0.000 0.458 55 A N -0.317 122.525 122.820 0.036 0.000 2.024 55 A HA -0.249 4.077 4.320 0.010 0.000 0.220 55 A C 2.128 179.713 177.584 0.001 0.000 1.164 55 A CA 1.754 53.847 52.037 0.093 0.000 0.643 55 A CB -0.484 18.601 19.000 0.142 0.000 0.806 55 A HN 0.620 nan 8.150 nan 0.000 0.451 56 E N -0.579 119.589 120.200 -0.054 0.000 2.160 56 E HA -0.167 4.189 4.350 0.010 0.000 0.195 56 E C 1.884 178.405 176.600 -0.132 0.000 0.991 56 E CA 1.770 58.120 56.400 -0.083 0.000 0.810 56 E CB -0.174 29.457 29.700 -0.116 0.000 0.742 56 E HN 0.725 nan 8.360 nan 0.000 0.466 57 V N -3.006 116.775 119.914 -0.221 0.000 3.455 57 V HA 0.106 4.232 4.120 0.010 0.000 0.250 57 V C 1.622 177.657 176.094 -0.097 0.000 1.230 57 V CA 0.289 62.423 62.300 -0.277 0.000 1.105 57 V CB 0.015 31.376 31.823 -0.769 0.000 0.850 57 V HN 0.096 nan 8.190 nan 0.000 0.461 58 L N 1.166 122.327 121.223 -0.103 0.000 2.664 58 L HA 0.726 5.072 4.340 0.010 0.000 0.233 58 L C 1.196 178.167 176.870 0.168 0.000 1.113 58 L CA 0.617 55.464 54.840 0.010 0.000 0.896 58 L CB 0.095 42.008 42.059 -0.244 0.000 1.163 58 L HN 0.655 nan 8.230 nan 0.000 0.497 59 G N 1.653 110.540 108.800 0.145 0.000 2.549 59 G HA2 -0.237 3.729 3.960 0.010 0.000 0.404 59 G HA3 -0.237 3.729 3.960 0.010 0.000 0.404 59 G C 0.462 175.474 174.900 0.186 0.000 1.292 59 G CA -0.030 45.162 45.100 0.153 0.000 0.935 59 G HN 0.256 nan 8.290 nan 0.000 0.512 60 K N -0.734 119.734 120.400 0.113 0.000 2.218 60 K HA -0.114 4.212 4.320 0.010 0.000 0.205 60 K C 1.303 177.926 176.600 0.039 0.000 1.046 60 K CA 2.247 58.579 56.287 0.074 0.000 0.933 60 K CB -0.127 32.397 32.500 0.040 0.000 0.728 60 K HN 0.318 nan 8.250 nan 0.000 0.454 61 D N 0.303 120.703 120.400 0.001 0.000 2.310 61 D HA -0.082 4.564 4.640 0.010 0.000 0.212 61 D C 0.614 176.639 176.300 -0.459 0.000 0.965 61 D CA 0.852 54.718 54.000 -0.224 0.000 0.879 61 D CB -0.078 40.538 40.800 -0.308 0.000 0.921 61 D HN 0.325 nan 8.370 nan 0.000 0.510 62 F N -0.523 119.448 119.950 0.035 0.000 2.639 62 F HA 0.115 4.645 4.527 0.006 0.000 0.302 62 F C 1.872 177.753 175.800 0.136 0.000 1.097 62 F CA -0.210 57.839 58.000 0.080 0.000 1.294 62 F CB 0.231 39.248 39.000 0.028 0.000 1.027 62 F HN -0.215 nan 8.300 nan 0.000 0.550 63 V N 0.334 120.351 119.914 0.172 0.000 2.307 63 V HA -0.289 3.837 4.120 0.010 0.000 0.245 63 V C 2.578 178.734 176.094 0.104 0.000 1.045 63 V CA 1.966 64.342 62.300 0.126 0.000 1.024 63 V CB -0.376 31.488 31.823 0.068 0.000 0.651 63 V HN 0.299 nan 8.190 nan 0.000 0.449 64 K N -0.343 120.105 120.400 0.080 0.000 2.057 64 K HA -0.238 4.088 4.320 0.010 0.000 0.207 64 K C 2.144 178.791 176.600 0.080 0.000 1.049 64 K CA 1.966 58.286 56.287 0.055 0.000 0.931 64 K CB -0.365 32.155 32.500 0.033 0.000 0.714 64 K HN 0.365 nan 8.250 nan 0.000 0.440 65 F N 2.429 122.390 119.950 0.018 0.000 2.065 65 F HA -0.283 4.250 4.527 0.011 0.000 0.298 65 F C 1.688 177.519 175.800 0.051 0.000 1.112 65 F CA 2.134 60.162 58.000 0.047 0.000 1.212 65 F CB -0.434 38.642 39.000 0.127 0.000 0.975 65 F HN 0.136 nan 8.300 nan 0.000 0.476 66 D N 0.466 120.909 120.400 0.072 0.000 2.123 66 D HA -0.172 4.474 4.640 0.010 0.000 0.196 66 D C 2.207 178.436 176.300 -0.120 0.000 0.992 66 D CA 1.531 55.495 54.000 -0.061 0.000 0.833 66 D CB -0.340 40.520 40.800 0.100 0.000 0.954 66 D HN 0.393 nan 8.370 nan 0.000 0.455 67 K N 0.398 120.764 120.400 -0.057 0.000 2.057 67 K HA -0.122 4.204 4.320 0.010 0.000 0.207 67 K C 1.603 178.152 176.600 -0.085 0.000 1.049 67 K CA 1.108 57.364 56.287 -0.052 0.000 0.931 67 K CB 0.022 32.509 32.500 -0.022 0.000 0.714 67 K HN 0.077 nan 8.250 nan 0.000 0.440 68 D N 0.866 121.186 120.400 -0.134 0.000 2.144 68 D HA -0.126 4.520 4.640 0.010 0.000 0.199 68 D C 1.867 178.054 176.300 -0.187 0.000 0.984 68 D CA 0.859 54.774 54.000 -0.142 0.000 0.834 68 D CB -0.059 40.657 40.800 -0.139 0.000 0.955 68 D HN 0.071 nan 8.370 nan 0.000 0.465 69 I N 0.970 121.338 120.570 -0.337 0.000 2.179 69 I HA -0.182 3.994 4.170 0.010 0.000 0.242 69 I C 2.296 178.395 176.117 -0.031 0.000 1.088 69 I CA 1.081 62.211 61.300 -0.284 0.000 1.357 69 I CB -0.682 37.046 38.000 -0.454 0.000 1.051 69 I HN 0.035 nan 8.210 nan 0.000 0.409 70 R N 0.113 120.615 120.500 0.004 0.000 2.115 70 R HA -0.115 4.231 4.340 0.010 0.000 0.230 70 R C 2.302 178.647 176.300 0.075 0.000 1.111 70 R CA 0.718 56.888 56.100 0.117 0.000 0.976 70 R CB -0.370 29.941 30.300 0.019 0.000 0.870 70 R HN 0.294 nan 8.270 nan 0.000 0.445 71 R N 0.837 121.357 120.500 0.033 0.000 2.193 71 R HA -0.103 4.243 4.340 0.010 0.000 0.229 71 R C 1.152 177.508 176.300 0.094 0.000 1.110 71 R CA 1.168 57.297 56.100 0.048 0.000 0.988 71 R CB -0.053 30.259 30.300 0.019 0.000 0.871 71 R HN 0.061 nan 8.270 nan 0.000 0.458 72 N N -0.457 118.310 118.700 0.111 0.000 2.268 72 N HA -0.008 4.738 4.740 0.010 0.000 0.204 72 N C -1.244 174.407 175.510 0.236 0.000 1.124 72 N CA -0.128 52.995 53.050 0.121 0.000 0.838 72 N CB 0.355 38.864 38.487 0.036 0.000 0.994 72 N HN 0.194 nan 8.380 nan 0.000 0.489 73 Y N -3.209 117.129 120.300 0.063 0.000 2.689 73 Y HA 0.571 5.129 4.550 0.012 0.000 0.333 73 Y C -1.805 174.226 175.900 0.218 0.000 1.190 73 Y CA -2.008 56.160 58.100 0.114 0.000 1.063 73 Y CB 0.461 38.953 38.460 0.052 0.000 1.294 73 Y HN -0.065 nan 8.280 nan 0.000 0.466 74 W N 5.484 126.656 121.300 -0.212 0.000 2.533 74 W HA 0.321 4.986 4.660 0.009 0.000 0.291 74 W C -2.380 173.989 176.519 -0.250 0.000 1.013 74 W CA -2.143 55.038 57.345 -0.273 0.000 1.436 74 W CB 2.002 31.407 29.460 -0.092 0.000 1.291 74 W HN 0.554 nan 8.180 nan 0.000 0.396 75 P HA -0.220 nan 4.420 nan 0.000 0.216 75 P C 1.056 178.339 177.300 -0.029 0.000 1.153 75 P CA 1.740 64.716 63.100 -0.208 0.000 0.858 75 P CB 0.417 31.938 31.700 -0.297 0.000 0.789 76 D N -0.043 120.235 120.400 -0.203 0.000 2.182 76 D HA -0.113 4.533 4.640 0.010 0.000 0.201 76 D C 2.082 178.468 176.300 0.143 0.000 0.986 76 D CA 1.535 55.515 54.000 -0.033 0.000 0.847 76 D CB -0.781 40.011 40.800 -0.012 0.000 0.942 76 D HN 0.155 nan 8.370 nan 0.000 0.467 77 A N 0.892 123.879 122.820 0.277 0.000 1.930 77 A HA -0.129 4.197 4.320 0.010 0.000 0.217 77 A C 2.158 179.865 177.584 0.206 0.000 1.175 77 A CA 0.734 52.923 52.037 0.252 0.000 0.627 77 A CB -0.379 18.789 19.000 0.279 0.000 0.815 77 A HN 0.101 nan 8.150 nan 0.000 0.443 78 I N -0.252 120.471 120.570 0.256 0.000 2.202 78 I HA -0.184 3.992 4.170 0.010 0.000 0.242 78 I C 2.536 178.808 176.117 0.259 0.000 1.091 78 I CA 1.383 62.844 61.300 0.269 0.000 1.368 78 I CB -1.301 36.910 38.000 0.352 0.000 1.058 78 I HN 0.356 nan 8.210 nan 0.000 0.410 79 R N 0.654 121.316 120.500 0.269 0.000 2.105 79 R HA -0.125 4.221 4.340 0.010 0.000 0.239 79 R C 2.331 178.698 176.300 0.112 0.000 1.135 79 R CA 1.505 57.706 56.100 0.169 0.000 0.967 79 R CB -0.321 29.995 30.300 0.028 0.000 0.861 79 R HN 0.369 nan 8.270 nan 0.000 0.442 80 A N 0.972 123.855 122.820 0.105 0.000 1.930 80 A HA -0.191 4.135 4.320 0.010 0.000 0.217 80 A C 1.990 179.619 177.584 0.076 0.000 1.175 80 A CA 1.076 53.161 52.037 0.080 0.000 0.627 80 A CB -0.257 18.792 19.000 0.082 0.000 0.815 80 A HN 0.326 nan 8.150 nan 0.000 0.443 81 Q N -0.481 119.374 119.800 0.091 0.000 2.124 81 Q HA -0.072 4.274 4.340 0.010 0.000 0.202 81 Q C 1.932 177.970 176.000 0.063 0.000 0.977 81 Q CA 1.474 57.321 55.803 0.073 0.000 0.850 81 Q CB -0.304 28.481 28.738 0.079 0.000 0.901 81 Q HN 0.737 nan 8.270 nan 0.000 0.429 82 I N 0.518 121.137 120.570 0.081 0.000 2.315 82 I HA -0.230 3.946 4.170 0.010 0.000 0.248 82 I C 2.318 178.470 176.117 0.058 0.000 1.117 82 I CA 0.840 62.182 61.300 0.071 0.000 1.404 82 I CB -0.310 37.754 38.000 0.106 0.000 1.071 82 I HN 0.150 nan 8.210 nan 0.000 0.419 83 A N 0.600 123.456 122.820 0.059 0.000 2.015 83 A HA -0.033 4.293 4.320 0.010 0.000 0.219 83 A C 2.370 179.977 177.584 0.037 0.000 1.163 83 A CA 1.547 53.611 52.037 0.045 0.000 0.646 83 A CB -0.554 18.470 19.000 0.040 0.000 0.806 83 A HN 0.423 nan 8.150 nan 0.000 0.448 84 A N -0.731 122.111 122.820 0.037 0.000 2.208 84 A HA 0.409 4.735 4.320 0.010 0.000 0.209 84 A C 0.871 178.470 177.584 0.025 0.000 1.161 84 A CA -0.188 51.867 52.037 0.030 0.000 0.782 84 A CB -0.382 18.637 19.000 0.031 0.000 0.816 84 A HN 0.439 nan 8.150 nan 0.000 0.477 85 L N 1.461 122.699 121.223 0.025 0.000 2.461 85 L HA 0.152 4.498 4.340 0.010 0.000 0.272 85 L C 1.194 178.076 176.870 0.020 0.000 1.197 85 L CA -0.353 54.497 54.840 0.018 0.000 0.836 85 L CB 0.774 42.841 42.059 0.013 0.000 1.105 85 L HN 0.425 nan 8.230 nan 0.000 0.477 86 S N 1.857 117.567 115.700 0.017 0.000 2.589 86 S HA 0.172 4.648 4.470 0.010 0.000 0.265 86 S C -1.812 172.804 174.600 0.026 0.000 1.342 86 S CA -1.048 57.165 58.200 0.021 0.000 1.005 86 S CB 0.827 64.039 63.200 0.019 0.000 0.909 86 S HN 0.428 nan 8.310 nan 0.000 0.555 87 P HA -0.126 nan 4.420 nan 0.000 0.216 87 P C 1.529 178.860 177.300 0.053 0.000 1.153 87 P CA 1.169 64.293 63.100 0.039 0.000 0.858 87 P CB 0.051 31.771 31.700 0.033 0.000 0.789 88 E N -0.544 119.686 120.200 0.050 0.000 2.077 88 E HA -0.165 4.191 4.350 0.010 0.000 0.193 88 E C 1.633 178.256 176.600 0.039 0.000 0.989 88 E CA 1.162 57.599 56.400 0.062 0.000 0.800 88 E CB -0.760 28.974 29.700 0.056 0.000 0.746 88 E HN 0.299 nan 8.360 nan 0.000 0.452 89 D N 0.087 120.495 120.400 0.014 0.000 2.123 89 D HA -0.121 4.525 4.640 0.010 0.000 0.200 89 D C 1.932 178.214 176.300 -0.028 0.000 0.976 89 D CA 0.701 54.686 54.000 -0.026 0.000 0.831 89 D CB -0.228 40.554 40.800 -0.029 0.000 0.974 89 D HN 0.100 nan 8.370 nan 0.000 0.469 90 M N 0.748 120.357 119.600 0.014 0.000 2.213 90 M HA -0.094 4.392 4.480 0.010 0.000 0.263 90 M C 1.868 178.215 176.300 0.078 0.000 1.062 90 M CA 1.228 56.551 55.300 0.038 0.000 1.105 90 M CB -0.281 32.353 32.600 0.057 0.000 1.385 90 M HN -0.239 nan 8.290 nan 0.000 0.417 91 S N 0.405 116.173 115.700 0.114 0.000 2.419 91 S HA -0.088 4.388 4.470 0.010 0.000 0.233 91 S C 1.824 176.513 174.600 0.148 0.000 1.016 91 S CA 1.488 59.826 58.200 0.231 0.000 0.974 91 S CB -0.654 62.706 63.200 0.267 0.000 0.786 91 S HN 0.587 nan 8.310 nan 0.000 0.492 92 I N 1.333 121.862 120.570 -0.069 0.000 2.113 92 I HA -0.214 3.962 4.170 0.010 0.000 0.238 92 I C 2.064 178.033 176.117 -0.246 0.000 1.070 92 I CA 1.326 62.358 61.300 -0.447 0.000 1.332 92 I CB -0.435 37.136 38.000 -0.714 0.000 1.044 92 I HN 0.246 nan 8.210 nan 0.000 0.402 93 L N -0.162 120.976 121.223 -0.142 0.000 2.093 93 L HA -0.206 4.140 4.340 0.010 0.000 0.208 93 L C 2.619 179.540 176.870 0.085 0.000 1.085 93 L CA 1.131 55.934 54.840 -0.061 0.000 0.755 93 L CB -0.571 41.456 42.059 -0.054 0.000 0.904 93 L HN 0.283 nan 8.230 nan 0.000 0.435 94 Q N 0.498 120.386 119.800 0.146 0.000 2.083 94 Q HA -0.082 4.264 4.340 0.010 0.000 0.198 94 Q C 2.157 178.301 176.000 0.239 0.000 0.969 94 Q CA 1.730 57.685 55.803 0.254 0.000 0.838 94 Q CB -0.373 28.564 28.738 0.331 0.000 0.900 94 Q HN 0.359 nan 8.270 nan 0.000 0.436 95 G N -0.533 108.333 108.800 0.110 0.000 2.440 95 G HA2 -0.325 3.641 3.960 0.010 0.000 0.218 95 G HA3 -0.325 3.641 3.960 0.010 0.000 0.218 95 G C 1.253 176.054 174.900 -0.165 0.000 1.154 95 G CA 0.964 45.795 45.100 -0.447 0.000 0.767 95 G HN 0.483 nan 8.290 nan 0.000 0.552 96 Y N 1.992 122.246 120.300 -0.077 0.000 2.145 96 Y HA -0.004 4.552 4.550 0.009 0.000 0.286 96 Y C 2.948 178.759 175.900 -0.149 0.000 1.145 96 Y CA 1.368 59.404 58.100 -0.106 0.000 1.148 96 Y CB -0.464 37.938 38.460 -0.097 0.000 0.981 96 Y HN 0.250 nan 8.280 nan 0.000 0.507 97 A N -0.037 122.920 122.820 0.228 0.000 1.902 97 A HA -0.182 4.144 4.320 0.010 0.000 0.217 97 A C 1.949 179.567 177.584 0.057 0.000 1.181 97 A CA 1.947 54.106 52.037 0.203 0.000 0.623 97 A CB -0.819 18.351 19.000 0.284 0.000 0.818 97 A HN 0.519 nan 8.150 nan 0.000 0.443 98 D N -0.222 120.201 120.400 0.039 0.000 2.144 98 D HA -0.086 4.560 4.640 0.010 0.000 0.199 98 D C 2.058 178.133 176.300 -0.375 0.000 0.984 98 D CA 1.458 55.472 54.000 0.024 0.000 0.834 98 D CB -0.715 40.278 40.800 0.322 0.000 0.955 98 D HN 0.441 nan 8.370 nan 0.000 0.465 99 G N 0.790 109.152 108.800 -0.730 0.000 2.421 99 G HA2 -0.223 3.743 3.960 0.010 0.000 0.216 99 G HA3 -0.223 3.743 3.960 0.010 0.000 0.216 99 G C 1.606 176.217 174.900 -0.481 0.000 1.171 99 G CA 0.518 44.972 45.100 -1.077 0.000 0.775 99 G HN 0.120 nan 8.290 nan 0.000 0.543 100 M N 1.026 120.382 119.600 -0.406 0.000 2.108 100 M HA -0.081 4.405 4.480 0.010 0.000 0.261 100 M C 2.300 178.510 176.300 -0.151 0.000 1.066 100 M CA 1.105 56.196 55.300 -0.348 0.000 1.107 100 M CB -1.040 31.227 32.600 -0.555 0.000 1.356 100 M HN 0.162 nan 8.290 nan 0.000 0.406 101 N N 0.798 119.449 118.700 -0.081 0.000 2.166 101 N HA -0.062 4.684 4.740 0.010 0.000 0.186 101 N C 1.766 177.295 175.510 0.031 0.000 1.019 101 N CA 1.609 54.677 53.050 0.029 0.000 0.856 101 N CB -0.460 38.083 38.487 0.093 0.000 0.993 101 N HN 0.360 nan 8.380 nan 0.000 0.426 102 A N 0.697 123.530 122.820 0.022 0.000 1.908 102 A HA -0.165 4.161 4.320 0.010 0.000 0.218 102 A C 2.094 179.777 177.584 0.166 0.000 1.181 102 A CA 1.055 53.180 52.037 0.145 0.000 0.627 102 A CB -0.996 18.146 19.000 0.237 0.000 0.818 102 A HN 0.553 nan 8.150 nan 0.000 0.445 103 W N 0.317 121.573 121.300 -0.072 0.000 2.409 103 W HA -0.093 4.573 4.660 0.010 0.000 0.299 103 W C 1.795 178.232 176.519 -0.137 0.000 1.203 103 W CA 1.340 58.559 57.345 -0.209 0.000 1.298 103 W CB -0.144 29.000 29.460 -0.526 0.000 1.127 103 W HN 0.319 nan 8.180 nan 0.000 0.528 104 I N 0.862 121.375 120.570 -0.096 0.000 2.208 104 I HA -0.345 3.831 4.170 0.010 0.000 0.245 104 I C 2.017 178.017 176.117 -0.196 0.000 1.097 104 I CA 1.697 62.918 61.300 -0.132 0.000 1.363 104 I CB -0.638 37.362 38.000 0.000 0.000 1.051 104 I HN -0.179 nan 8.210 nan 0.000 0.413 105 D N 0.997 121.320 120.400 -0.128 0.000 2.117 105 D HA -0.168 4.478 4.640 0.010 0.000 0.197 105 D C 2.182 178.357 176.300 -0.209 0.000 0.987 105 D CA 1.258 55.189 54.000 -0.115 0.000 0.829 105 D CB -0.145 40.635 40.800 -0.033 0.000 0.961 105 D HN 0.308 nan 8.370 nan 0.000 0.460 106 K N 0.263 120.456 120.400 -0.345 0.000 2.057 106 K HA -0.071 4.255 4.320 0.010 0.000 0.207 106 K C 2.206 178.489 176.600 -0.528 0.000 1.049 106 K CA 0.580 56.581 56.287 -0.476 0.000 0.931 106 K CB -0.164 31.899 32.500 -0.728 0.000 0.714 106 K HN -0.030 nan 8.250 nan 0.000 0.440 107 V N 2.109 121.630 119.914 -0.655 0.000 2.287 107 V HA -0.304 3.822 4.120 0.010 0.000 0.248 107 V C 1.431 177.361 176.094 -0.275 0.000 1.053 107 V CA 2.080 64.110 62.300 -0.449 0.000 1.027 107 V CB -0.646 30.945 31.823 -0.387 0.000 0.646 107 V HN 0.392 nan 8.190 nan 0.000 0.447 108 N N -0.931 117.629 118.700 -0.234 0.000 2.512 108 N HA -0.091 4.655 4.740 0.010 0.000 0.183 108 N C 1.558 176.993 175.510 -0.126 0.000 1.073 108 N CA 1.104 54.058 53.050 -0.161 0.000 0.911 108 N CB 0.011 38.421 38.487 -0.128 0.000 0.964 108 N HN 0.434 nan 8.380 nan 0.000 0.447 109 T N -0.205 114.264 114.554 -0.143 0.000 3.009 109 T HA 0.088 4.444 4.350 0.010 0.000 0.258 109 T C 0.504 175.145 174.700 -0.099 0.000 1.063 109 T CA 0.652 62.689 62.100 -0.106 0.000 1.139 109 T CB 0.178 68.983 68.868 -0.105 0.000 0.890 109 T HN 0.183 nan 8.240 nan 0.000 0.471 110 N N 1.242 119.867 118.700 -0.125 0.000 2.733 110 N HA 0.171 4.917 4.740 0.010 0.000 0.271 110 N C -2.401 173.051 175.510 -0.097 0.000 1.720 110 N CA -0.897 52.095 53.050 -0.097 0.000 0.803 110 N CB 1.923 40.356 38.487 -0.090 0.000 1.208 110 N HN 0.231 nan 8.380 nan 0.000 0.498 111 P HA -0.109 nan 4.420 nan 0.000 0.225 111 P C 1.195 178.471 177.300 -0.041 0.000 1.156 111 P CA 1.010 64.065 63.100 -0.075 0.000 0.787 111 P CB 0.439 32.094 31.700 -0.075 0.000 0.802 112 E N 0.921 121.102 120.200 -0.033 0.000 2.268 112 E HA -0.116 4.240 4.350 0.010 0.000 0.195 112 E C 1.197 177.793 176.600 -0.008 0.000 0.995 112 E CA 1.922 58.312 56.400 -0.017 0.000 0.836 112 E CB -1.372 28.320 29.700 -0.015 0.000 0.763 112 E HN 0.344 nan 8.360 nan 0.000 0.491 113 T N -2.419 112.128 114.554 -0.010 0.000 2.955 113 T HA 0.300 4.656 4.350 0.010 0.000 0.251 113 T C 1.898 176.612 174.700 0.022 0.000 1.002 113 T CA -0.244 61.861 62.100 0.008 0.000 0.970 113 T CB -0.203 68.673 68.868 0.013 0.000 1.091 113 T HN 0.097 nan 8.240 nan 0.000 0.495 114 L N 0.169 121.390 121.223 -0.002 0.000 2.638 114 L HA 0.500 4.846 4.340 0.010 0.000 0.232 114 L C 0.385 177.273 176.870 0.031 0.000 1.099 114 L CA -0.283 54.570 54.840 0.021 0.000 0.883 114 L CB 0.255 42.256 42.059 -0.096 0.000 1.136 114 L HN 0.220 nan 8.230 nan 0.000 0.492 115 L N 2.776 123.999 121.223 0.002 0.000 2.361 115 L HA 0.325 4.671 4.340 0.010 0.000 0.278 115 L C -2.107 174.835 176.870 0.120 0.000 1.113 115 L CA -1.373 53.481 54.840 0.024 0.000 0.849 115 L CB 0.158 42.202 42.059 -0.026 0.000 1.155 115 L HN -0.207 nan 8.230 nan 0.000 0.452 116 P HA -0.045 nan 4.420 nan 0.000 0.263 116 P C 0.156 177.530 177.300 0.123 0.000 1.175 116 P CA 0.132 63.355 63.100 0.204 0.000 0.761 116 P CB 0.466 32.345 31.700 0.298 0.000 0.794 117 K N 2.789 123.193 120.400 0.007 0.000 2.113 117 K HA -0.279 4.047 4.320 0.010 0.000 0.208 117 K C 1.424 177.946 176.600 -0.130 0.000 1.047 117 K CA 1.711 57.972 56.287 -0.043 0.000 0.928 117 K CB -0.016 32.451 32.500 -0.056 0.000 0.716 117 K HN 0.343 nan 8.250 nan 0.000 0.446 118 Q N -0.288 119.315 119.800 -0.328 0.000 2.170 118 Q HA -0.114 4.232 4.340 0.010 0.000 0.203 118 Q C 1.718 177.375 176.000 -0.572 0.000 0.976 118 Q CA 1.666 57.074 55.803 -0.658 0.000 0.858 118 Q CB -0.253 27.475 28.738 -1.683 0.000 0.907 118 Q HN 0.300 nan 8.270 nan 0.000 0.433 119 F N 0.775 120.538 119.950 -0.311 0.000 2.134 119 F HA -0.183 4.352 4.527 0.013 0.000 0.299 119 F C 1.898 177.624 175.800 -0.124 0.000 1.097 119 F CA 1.026 58.874 58.000 -0.253 0.000 1.264 119 F CB -0.379 38.471 39.000 -0.250 0.000 1.001 119 F HN 0.151 nan 8.300 nan 0.000 0.479 120 N N -0.293 118.449 118.700 0.071 0.000 2.106 120 N HA -0.127 4.619 4.740 0.010 0.000 0.188 120 N C 1.882 177.398 175.510 0.011 0.000 1.029 120 N CA 1.931 55.004 53.050 0.039 0.000 0.848 120 N CB -0.985 37.509 38.487 0.011 0.000 1.007 120 N HN 0.208 nan 8.380 nan 0.000 0.423 121 T N 0.422 114.946 114.554 -0.050 0.000 2.684 121 T HA -0.076 4.280 4.350 0.010 0.000 0.267 121 T C 1.406 175.997 174.700 -0.181 0.000 1.036 121 T CA 1.077 63.081 62.100 -0.160 0.000 1.148 121 T CB -0.310 68.392 68.868 -0.278 0.000 0.863 121 T HN 0.185 nan 8.240 nan 0.000 0.436 122 F N 0.613 120.565 119.950 0.004 0.000 2.765 122 F HA 0.381 4.913 4.527 0.007 0.000 0.302 122 F C 1.758 177.745 175.800 0.313 0.000 1.111 122 F CA -0.084 58.023 58.000 0.179 0.000 1.359 122 F CB -0.104 39.090 39.000 0.324 0.000 1.097 122 F HN 0.285 nan 8.300 nan 0.000 0.577 123 G N 1.218 110.225 108.800 0.345 0.000 2.225 123 G HA2 -0.289 3.677 3.960 0.010 0.000 0.264 123 G HA3 -0.289 3.677 3.960 0.010 0.000 0.264 123 G C -0.214 174.947 174.900 0.436 0.000 1.060 123 G CA 0.378 45.660 45.100 0.305 0.000 0.833 123 G HN 0.446 nan 8.290 nan 0.000 0.498 124 F N -1.908 118.199 119.950 0.262 0.000 2.711 124 F HA 0.874 5.405 4.527 0.008 0.000 0.313 124 F C -0.233 175.738 175.800 0.286 0.000 1.141 124 F CA -0.907 57.237 58.000 0.239 0.000 0.941 124 F CB 0.881 40.016 39.000 0.225 0.000 1.349 124 F HN 0.552 nan 8.300 nan 0.000 0.464 125 T N -0.597 114.057 114.554 0.166 0.000 2.924 125 T HA 0.754 5.110 4.350 0.010 0.000 0.291 125 T C -3.105 171.529 174.700 -0.109 0.000 1.045 125 T CA -2.141 59.861 62.100 -0.164 0.000 1.015 125 T CB 1.948 70.751 68.868 -0.109 0.000 1.103 125 T HN 0.665 nan 8.240 nan 0.000 0.496 126 P HA 0.361 nan 4.420 nan 0.000 0.280 126 P C -0.799 176.501 177.300 0.001 0.000 1.244 126 P CA -0.541 62.467 63.100 -0.153 0.000 0.784 126 P CB 0.930 32.413 31.700 -0.361 0.000 0.913 127 K N 2.183 122.643 120.400 0.102 0.000 2.211 127 K HA 0.425 4.751 4.320 0.010 0.000 0.237 127 K C 0.699 177.393 176.600 0.155 0.000 1.002 127 K CA -0.908 55.429 56.287 0.083 0.000 0.885 127 K CB 1.627 34.158 32.500 0.051 0.000 1.136 127 K HN 0.361 nan 8.250 nan 0.000 0.448 128 R N 0.206 120.793 120.500 0.145 0.000 2.774 128 R HA 0.087 4.433 4.340 0.010 0.000 0.269 128 R C -0.631 175.813 176.300 0.241 0.000 1.068 128 R CA 0.128 56.376 56.100 0.247 0.000 1.180 128 R CB 0.331 30.725 30.300 0.157 0.000 1.077 128 R HN 0.410 nan 8.270 nan 0.000 0.513 129 W N 0.587 121.926 121.300 0.065 0.000 2.639 129 W HA 0.282 4.946 4.660 0.008 0.000 0.347 129 W C -0.014 176.564 176.519 0.097 0.000 1.067 129 W CA -0.558 56.838 57.345 0.085 0.000 1.218 129 W CB 1.009 30.522 29.460 0.089 0.000 1.393 129 W HN 0.559 nan 8.180 nan 0.000 0.557 130 E N 1.240 121.613 120.200 0.287 0.000 2.339 130 E HA 0.530 4.886 4.350 0.010 0.000 0.262 130 E C -2.255 174.502 176.600 0.260 0.000 0.934 130 E CA -1.948 54.597 56.400 0.242 0.000 0.802 130 E CB 2.188 31.993 29.700 0.175 0.000 1.275 130 E HN -0.055 nan 8.360 nan 0.000 0.427 131 P HA -0.183 nan 4.420 nan 0.000 0.216 131 P C 1.038 178.435 177.300 0.162 0.000 1.154 131 P CA 1.180 64.379 63.100 0.165 0.000 0.865 131 P CB -0.091 31.692 31.700 0.138 0.000 0.789 132 F N 1.080 121.061 119.950 0.052 0.000 2.120 132 F HA -0.232 4.301 4.527 0.011 0.000 0.300 132 F C 1.613 177.429 175.800 0.027 0.000 1.095 132 F CA 1.776 59.798 58.000 0.037 0.000 1.249 132 F CB -0.681 38.334 39.000 0.026 0.000 0.995 132 F HN -0.138 nan 8.300 nan 0.000 0.480 133 D N 0.118 120.560 120.400 0.071 0.000 2.117 133 D HA -0.147 4.499 4.640 0.010 0.000 0.197 133 D C 2.542 178.843 176.300 0.001 0.000 0.987 133 D CA 1.675 55.615 54.000 -0.100 0.000 0.829 133 D CB -0.630 40.047 40.800 -0.206 0.000 0.961 133 D HN 0.297 nan 8.370 nan 0.000 0.460 134 V N 1.640 121.638 119.914 0.140 0.000 2.358 134 V HA -0.199 3.927 4.120 0.010 0.000 0.246 134 V C 2.607 178.644 176.094 -0.095 0.000 1.047 134 V CA 1.655 63.976 62.300 0.035 0.000 1.035 134 V CB -0.830 30.922 31.823 -0.118 0.000 0.658 134 V HN 0.163 nan 8.190 nan 0.000 0.452 135 A N -0.423 122.324 122.820 -0.122 0.000 1.902 135 A HA -0.215 4.111 4.320 0.010 0.000 0.217 135 A C 2.205 179.717 177.584 -0.119 0.000 1.181 135 A CA 1.989 53.954 52.037 -0.120 0.000 0.623 135 A CB -0.467 18.466 19.000 -0.112 0.000 0.818 135 A HN 0.396 nan 8.150 nan 0.000 0.443 136 M N -0.343 119.075 119.600 -0.303 0.000 2.296 136 M HA -0.017 4.469 4.480 0.010 0.000 0.265 136 M C 1.954 178.131 176.300 -0.206 0.000 1.064 136 M CA 0.770 55.849 55.300 -0.368 0.000 1.109 136 M CB -1.034 31.174 32.600 -0.653 0.000 1.396 136 M HN 0.323 nan 8.290 nan 0.000 0.430 137 I N -0.529 119.986 120.570 -0.092 0.000 2.127 137 I HA -0.321 3.855 4.170 0.010 0.000 0.241 137 I C 2.430 178.545 176.117 -0.002 0.000 1.075 137 I CA 1.651 62.944 61.300 -0.013 0.000 1.334 137 I CB -1.335 36.714 38.000 0.081 0.000 1.040 137 I HN 0.184 nan 8.210 nan 0.000 0.405 138 F N 1.548 121.430 119.950 -0.113 0.000 2.113 138 F HA -0.174 4.361 4.527 0.013 0.000 0.297 138 F C 2.490 178.236 175.800 -0.089 0.000 1.103 138 F CA 1.515 59.464 58.000 -0.086 0.000 1.248 138 F CB -0.446 38.497 39.000 -0.094 0.000 0.999 138 F HN -0.205 nan 8.300 nan 0.000 0.475 139 V N 0.593 120.486 119.914 -0.035 0.000 2.287 139 V HA -0.286 3.840 4.120 0.010 0.000 0.248 139 V C 2.715 178.655 176.094 -0.258 0.000 1.053 139 V CA 2.134 64.337 62.300 -0.162 0.000 1.027 139 V CB -1.711 30.052 31.823 -0.100 0.000 0.646 139 V HN 0.566 nan 8.190 nan 0.000 0.447 140 G N -0.580 108.068 108.800 -0.253 0.000 2.448 140 G HA2 -0.179 3.787 3.960 0.010 0.000 0.218 140 G HA3 -0.179 3.787 3.960 0.010 0.000 0.218 140 G C 1.593 176.362 174.900 -0.219 0.000 1.135 140 G CA 1.429 46.377 45.100 -0.253 0.000 0.784 140 G HN 0.603 nan 8.290 nan 0.000 0.543 141 T N -3.682 110.745 114.554 -0.211 0.000 3.001 141 T HA 0.316 4.672 4.350 0.010 0.000 0.251 141 T C 1.794 176.369 174.700 -0.208 0.000 1.040 141 T CA 0.665 62.657 62.100 -0.180 0.000 0.985 141 T CB 0.308 69.121 68.868 -0.092 0.000 1.011 141 T HN 0.094 nan 8.240 nan 0.000 0.509 142 M N 1.692 121.098 119.600 -0.323 0.000 3.127 142 M HA 0.670 5.156 4.480 0.010 0.000 0.228 142 M C 2.343 178.477 176.300 -0.278 0.000 1.558 142 M CA 1.095 56.207 55.300 -0.314 0.000 1.349 142 M CB -0.709 31.496 32.600 -0.658 0.000 1.098 142 M HN 0.107 nan 8.290 nan 0.000 0.582 143 A N 0.923 123.500 122.820 -0.404 0.000 1.883 143 A HA -0.154 4.172 4.320 0.010 0.000 0.217 143 A C 1.855 179.348 177.584 -0.152 0.000 1.186 143 A CA 2.237 54.144 52.037 -0.217 0.000 0.624 143 A CB -1.146 17.752 19.000 -0.169 0.000 0.822 143 A HN 0.683 nan 8.150 nan 0.000 0.444 144 N N -1.066 117.520 118.700 -0.191 0.000 2.409 144 N HA -0.061 4.686 4.740 0.010 0.000 0.179 144 N C 1.751 177.124 175.510 -0.228 0.000 1.032 144 N CA 1.073 54.022 53.050 -0.169 0.000 0.898 144 N CB -0.342 38.044 38.487 -0.169 0.000 0.971 144 N HN 0.635 nan 8.380 nan 0.000 0.441 145 R N -0.655 119.635 120.500 -0.349 0.000 2.080 145 R HA 0.089 4.435 4.340 0.010 0.000 0.222 145 R C 0.514 176.385 176.300 -0.716 0.000 1.107 145 R CA 1.030 56.752 56.100 -0.630 0.000 0.980 145 R CB 0.083 29.832 30.300 -0.919 0.000 0.879 145 R HN 0.054 nan 8.270 nan 0.000 0.439 146 F N -1.614 118.285 119.950 -0.086 0.000 2.706 146 F HA 0.330 4.858 4.527 0.001 0.000 0.313 146 F C 1.045 176.808 175.800 -0.062 0.000 1.096 146 F CA -0.224 57.735 58.000 -0.068 0.000 1.219 146 F CB 1.094 40.052 39.000 -0.070 0.000 1.051 146 F HN -0.111 nan 8.300 nan 0.000 0.568 147 S N -0.706 115.024 115.700 0.050 0.000 2.941 147 S HA 0.133 4.609 4.470 0.010 0.000 0.251 147 S C -0.196 174.406 174.600 0.003 0.000 1.029 147 S CA -0.111 58.110 58.200 0.034 0.000 1.062 147 S CB -0.213 63.002 63.200 0.026 0.000 0.977 147 S HN 0.160 nan 8.310 nan 0.000 0.552 148 D N 0.986 121.376 120.400 -0.017 0.000 2.895 148 D HA 0.337 4.984 4.640 0.010 0.000 0.350 148 D C -0.889 175.398 176.300 -0.022 0.000 1.389 148 D CA 0.003 53.990 54.000 -0.022 0.000 0.812 148 D CB 0.542 41.316 40.800 -0.042 0.000 1.164 148 D HN 0.062 nan 8.370 nan 0.000 0.455 149 S N 0.099 115.792 115.700 -0.012 0.000 2.422 149 S HA 0.610 5.086 4.470 0.010 0.000 0.308 149 S C -0.431 174.161 174.600 -0.013 0.000 1.097 149 S CA -0.444 57.748 58.200 -0.014 0.000 1.099 149 S CB 1.590 64.787 63.200 -0.005 0.000 0.976 149 S HN 0.247 nan 8.310 nan 0.000 0.471 150 T N 1.010 115.556 114.554 -0.013 0.000 2.923 150 T HA 0.520 4.876 4.350 0.010 0.000 0.311 150 T C -0.298 174.398 174.700 -0.008 0.000 1.183 150 T CA -0.571 61.523 62.100 -0.010 0.000 1.020 150 T CB 1.204 70.069 68.868 -0.005 0.000 1.165 150 T HN 0.450 nan 8.240 nan 0.000 0.482 151 S N 2.053 117.751 115.700 -0.003 0.000 3.021 151 S HA 0.290 4.766 4.470 0.010 0.000 0.252 151 S C 0.860 175.471 174.600 0.018 0.000 0.996 151 S CA -0.490 57.712 58.200 0.003 0.000 1.084 151 S CB 0.041 63.239 63.200 -0.003 0.000 1.021 151 S HN 0.766 nan 8.310 nan 0.000 0.566 152 E N 1.555 121.765 120.200 0.018 0.000 2.118 152 E HA -0.094 4.262 4.350 0.010 0.000 0.195 152 E C 1.339 177.950 176.600 0.020 0.000 0.992 152 E CA 1.606 58.022 56.400 0.026 0.000 0.804 152 E CB -0.348 29.362 29.700 0.016 0.000 0.741 152 E HN 0.649 nan 8.360 nan 0.000 0.458 153 I N 1.301 121.877 120.570 0.010 0.000 2.252 153 I HA -0.237 3.939 4.170 0.010 0.000 0.245 153 I C 1.860 177.983 176.117 0.011 0.000 1.102 153 I CA 0.905 62.207 61.300 0.004 0.000 1.385 153 I CB -0.184 37.817 38.000 0.001 0.000 1.064 153 I HN 0.002 nan 8.210 nan 0.000 0.414 154 D N 0.843 121.255 120.400 0.019 0.000 2.144 154 D HA -0.132 4.514 4.640 0.010 0.000 0.200 154 D C 1.893 178.226 176.300 0.055 0.000 0.978 154 D CA 1.001 55.017 54.000 0.027 0.000 0.833 154 D CB -0.368 40.445 40.800 0.021 0.000 0.961 154 D HN 0.270 nan 8.370 nan 0.000 0.470 155 N N 0.652 119.400 118.700 0.081 0.000 2.104 155 N HA -0.136 4.610 4.740 0.010 0.000 0.190 155 N C 1.822 177.385 175.510 0.087 0.000 1.024 155 N CA 0.378 53.537 53.050 0.181 0.000 0.853 155 N CB -0.483 38.145 38.487 0.234 0.000 1.008 155 N HN 0.180 nan 8.380 nan 0.000 0.424 156 L N 0.751 121.971 121.223 -0.005 0.000 2.093 156 L HA 0.068 4.414 4.340 0.010 0.000 0.208 156 L C 1.995 178.837 176.870 -0.047 0.000 1.085 156 L CA 1.358 56.151 54.840 -0.079 0.000 0.755 156 L CB -0.859 41.164 42.059 -0.060 0.000 0.904 156 L HN 0.128 nan 8.230 nan 0.000 0.435 157 A N -0.441 122.376 122.820 -0.005 0.000 1.877 157 A HA -0.202 4.124 4.320 0.010 0.000 0.216 157 A C 2.239 179.837 177.584 0.024 0.000 1.186 157 A CA 1.908 53.948 52.037 0.005 0.000 0.620 157 A CB -1.053 17.953 19.000 0.011 0.000 0.822 157 A HN 0.501 nan 8.150 nan 0.000 0.443 158 L N -0.671 120.591 121.223 0.064 0.000 2.012 158 L HA -0.137 4.209 4.340 0.010 0.000 0.210 158 L C 2.251 179.191 176.870 0.117 0.000 1.073 158 L CA 2.249 57.159 54.840 0.116 0.000 0.748 158 L CB -0.644 41.529 42.059 0.191 0.000 0.891 158 L HN 0.340 nan 8.230 nan 0.000 0.431 159 L N -0.784 120.457 121.223 0.030 0.000 2.017 159 L HA -0.185 4.161 4.340 0.010 0.000 0.208 159 L C 2.343 179.186 176.870 -0.046 0.000 1.073 159 L CA 2.537 57.307 54.840 -0.116 0.000 0.745 159 L CB -1.143 40.608 42.059 -0.514 0.000 0.894 159 L HN 0.383 nan 8.230 nan 0.000 0.432 160 T N -0.075 114.452 114.554 -0.045 0.000 2.720 160 T HA -0.180 4.176 4.350 0.010 0.000 0.268 160 T C 1.900 176.603 174.700 0.005 0.000 1.037 160 T CA 1.438 63.524 62.100 -0.023 0.000 1.144 160 T CB -0.598 68.255 68.868 -0.025 0.000 0.864 160 T HN 0.538 nan 8.240 nan 0.000 0.444 161 A N 1.041 123.873 122.820 0.019 0.000 1.933 161 A HA 0.034 4.360 4.320 0.010 0.000 0.218 161 A C 2.298 179.909 177.584 0.044 0.000 1.175 161 A CA 1.134 53.185 52.037 0.023 0.000 0.628 161 A CB -0.780 18.236 19.000 0.027 0.000 0.814 161 A HN 0.479 nan 8.150 nan 0.000 0.444 162 L N -0.874 120.411 121.223 0.104 0.000 2.056 162 L HA -0.166 4.180 4.340 0.010 0.000 0.207 162 L C 2.522 179.506 176.870 0.189 0.000 1.078 162 L CA 1.581 56.546 54.840 0.209 0.000 0.749 162 L CB -0.376 41.845 42.059 0.270 0.000 0.901 162 L HN 0.325 nan 8.230 nan 0.000 0.433 163 K N -0.206 120.257 120.400 0.104 0.000 2.148 163 K HA -0.200 4.126 4.320 0.010 0.000 0.204 163 K C 1.656 178.283 176.600 0.044 0.000 1.050 163 K CA 1.564 57.898 56.287 0.078 0.000 0.942 163 K CB -0.147 32.373 32.500 0.034 0.000 0.724 163 K HN 0.255 nan 8.250 nan 0.000 0.446 164 D N 1.185 121.593 120.400 0.014 0.000 2.144 164 D HA -0.171 4.475 4.640 0.010 0.000 0.200 164 D C 1.928 178.196 176.300 -0.054 0.000 0.978 164 D CA 1.225 55.215 54.000 -0.015 0.000 0.833 164 D CB 0.218 41.006 40.800 -0.021 0.000 0.961 164 D HN 0.039 nan 8.370 nan 0.000 0.470 165 K N -1.424 118.911 120.400 -0.107 0.000 2.076 165 K HA -0.093 4.233 4.320 0.010 0.000 0.204 165 K C 0.900 177.300 176.600 -0.333 0.000 1.051 165 K CA 0.843 56.955 56.287 -0.293 0.000 0.949 165 K CB 0.002 32.197 32.500 -0.509 0.000 0.726 165 K HN 0.232 nan 8.250 nan 0.000 0.443 166 Y N -0.166 120.146 120.300 0.020 0.000 2.467 166 Y HA 0.323 4.879 4.550 0.009 0.000 0.250 166 Y C 0.507 176.418 175.900 0.018 0.000 1.155 166 Y CA 0.174 58.286 58.100 0.021 0.000 1.249 166 Y CB 1.308 39.786 38.460 0.030 0.000 1.146 166 Y HN 0.277 nan 8.280 nan 0.000 0.524 167 G N -0.432 108.445 108.800 0.127 0.000 2.663 167 G HA2 -0.172 3.794 3.960 0.010 0.000 0.686 167 G HA3 -0.172 3.794 3.960 0.010 0.000 0.686 167 G C 0.395 175.346 174.900 0.085 0.000 1.246 167 G CA -0.524 44.627 45.100 0.086 0.000 0.795 167 G HN -0.063 nan 8.290 nan 0.000 0.627 168 V N 0.636 120.581 119.914 0.052 0.000 2.287 168 V HA -0.168 3.958 4.120 0.010 0.000 0.248 168 V C 3.018 179.139 176.094 0.044 0.000 1.053 168 V CA 3.230 65.554 62.300 0.039 0.000 1.027 168 V CB -0.710 31.126 31.823 0.023 0.000 0.646 168 V HN 1.150 nan 8.190 nan 0.000 0.447 169 S N -1.198 114.529 115.700 0.044 0.000 2.371 169 S HA -0.249 4.227 4.470 0.010 0.000 0.224 169 S C 2.098 176.724 174.600 0.044 0.000 1.029 169 S CA 1.911 60.134 58.200 0.039 0.000 0.978 169 S CB -0.201 63.018 63.200 0.032 0.000 0.833 169 S HN 0.675 nan 8.310 nan 0.000 0.466 170 Q N -0.064 119.769 119.800 0.056 0.000 2.172 170 Q HA 0.012 4.358 4.340 0.010 0.000 0.200 170 Q C 2.074 178.090 176.000 0.027 0.000 0.964 170 Q CA 1.294 57.114 55.803 0.028 0.000 0.855 170 Q CB -0.679 28.083 28.738 0.040 0.000 0.918 170 Q HN 0.641 nan 8.270 nan 0.000 0.444 171 G N 1.110 109.981 108.800 0.118 0.000 2.418 171 G HA2 -0.311 3.655 3.960 0.010 0.000 0.217 171 G HA3 -0.311 3.655 3.960 0.010 0.000 0.217 171 G C 1.310 176.282 174.900 0.121 0.000 1.158 171 G CA 1.044 46.243 45.100 0.164 0.000 0.771 171 G HN 0.373 nan 8.290 nan 0.000 0.545 172 M N 1.324 120.974 119.600 0.084 0.000 2.175 172 M HA 0.256 4.742 4.480 0.010 0.000 0.264 172 M C 2.585 178.967 176.300 0.137 0.000 1.063 172 M CA 1.554 56.909 55.300 0.092 0.000 1.119 172 M CB -0.248 32.383 32.600 0.051 0.000 1.377 172 M HN 0.215 nan 8.290 nan 0.000 0.415 173 A N -1.151 121.716 122.820 0.078 0.000 1.929 173 A HA -0.032 4.294 4.320 0.010 0.000 0.216 173 A C 2.092 179.701 177.584 0.041 0.000 1.176 173 A CA 1.641 53.712 52.037 0.057 0.000 0.628 173 A CB -1.020 17.989 19.000 0.016 0.000 0.816 173 A HN 0.354 nan 8.150 nan 0.000 0.444 174 V N -1.266 118.648 119.914 -0.001 0.000 2.427 174 V HA -0.202 3.924 4.120 0.010 0.000 0.248 174 V C 2.228 178.364 176.094 0.071 0.000 1.051 174 V CA 1.866 64.141 62.300 -0.042 0.000 1.048 174 V CB -0.961 30.745 31.823 -0.195 0.000 0.666 174 V HN 0.620 nan 8.190 nan 0.000 0.456 175 F N 1.878 121.828 119.950 0.000 0.000 2.126 175 F HA -0.194 4.339 4.527 0.011 0.000 0.299 175 F C 2.255 178.066 175.800 0.019 0.000 1.096 175 F CA 1.828 59.834 58.000 0.010 0.000 1.255 175 F CB -0.268 38.742 39.000 0.017 0.000 0.997 175 F HN 0.185 nan 8.300 nan 0.000 0.479 176 N N 0.223 119.018 118.700 0.158 0.000 2.453 176 N HA -0.172 4.574 4.740 0.010 0.000 0.183 176 N C 1.731 177.305 175.510 0.106 0.000 1.041 176 N CA 0.925 54.042 53.050 0.113 0.000 0.900 176 N CB -0.349 38.233 38.487 0.158 0.000 0.961 176 N HN 0.572 nan 8.380 nan 0.000 0.443 177 Q N -0.003 119.839 119.800 0.069 0.000 2.250 177 Q HA 0.121 4.467 4.340 0.010 0.000 0.200 177 Q C 1.608 177.663 176.000 0.093 0.000 0.941 177 Q CA 0.413 56.288 55.803 0.121 0.000 0.872 177 Q CB 0.318 29.084 28.738 0.046 0.000 0.965 177 Q HN 0.286 nan 8.270 nan 0.000 0.480 178 L N -0.219 120.946 121.223 -0.097 0.000 2.298 178 L HA 0.152 4.498 4.340 0.010 0.000 0.209 178 L C 0.888 177.457 176.870 -0.502 0.000 1.084 178 L CA 0.454 55.153 54.840 -0.236 0.000 0.816 178 L CB 0.419 42.357 42.059 -0.202 0.000 0.967 178 L HN -0.104 nan 8.230 nan 0.000 0.460 179 K N 0.780 120.819 120.400 -0.602 0.000 3.029 179 K HA 0.139 4.465 4.320 0.010 0.000 0.169 179 K C -1.002 175.295 176.600 -0.505 0.000 1.090 179 K CA -0.676 55.164 56.287 -0.744 0.000 0.883 179 K CB -0.135 31.830 32.500 -0.892 0.000 1.080 179 K HN 0.095 nan 8.250 nan 0.000 0.613 180 W N 2.128 123.312 121.300 -0.194 0.000 2.209 180 W HA 0.156 4.822 4.660 0.011 0.000 0.344 180 W C 0.702 177.173 176.519 -0.079 0.000 1.285 180 W CA -0.704 56.578 57.345 -0.105 0.000 1.267 180 W CB 0.183 29.602 29.460 -0.068 0.000 1.167 180 W HN 0.285 nan 8.180 nan 0.000 0.574 181 L N 2.702 124.073 121.223 0.248 0.000 2.044 181 L HA 0.014 4.360 4.340 0.010 0.000 0.205 181 L C 0.709 177.700 176.870 0.202 0.000 1.075 181 L CA 1.263 56.194 54.840 0.151 0.000 0.747 181 L CB -0.276 41.868 42.059 0.143 0.000 0.903 181 L HN 0.500 nan 8.230 nan 0.000 0.435 182 V N -3.633 116.424 119.914 0.239 0.000 3.078 182 V HA 0.452 4.579 4.120 0.010 0.000 0.311 182 V C -1.062 175.027 176.094 -0.008 0.000 1.138 182 V CA -0.869 61.537 62.300 0.175 0.000 1.007 182 V CB 1.656 33.544 31.823 0.110 0.000 1.045 182 V HN 0.275 nan 8.190 nan 0.000 0.432 183 N N 2.203 120.799 118.700 -0.173 0.000 2.519 183 N HA 0.527 5.273 4.740 0.010 0.000 0.286 183 N C -1.955 173.415 175.510 -0.234 0.000 1.079 183 N CA -1.483 51.285 53.050 -0.471 0.000 0.878 183 N CB 2.740 40.576 38.487 -1.085 0.000 1.375 183 N HN 0.614 nan 8.380 nan 0.000 0.514 184 P HA -0.103 nan 4.420 nan 0.000 0.225 184 P C 0.822 178.063 177.300 -0.098 0.000 1.148 184 P CA 0.887 63.927 63.100 -0.099 0.000 0.779 184 P CB 0.163 31.820 31.700 -0.071 0.000 0.780 185 S N -1.268 114.345 115.700 -0.145 0.000 2.593 185 S HA 0.297 4.773 4.470 0.010 0.000 0.217 185 S C 1.101 175.649 174.600 -0.086 0.000 0.966 185 S CA -0.239 57.895 58.200 -0.110 0.000 0.914 185 S CB -0.810 62.312 63.200 -0.130 0.000 0.776 185 S HN 0.199 nan 8.310 nan 0.000 0.523 186 A N 3.059 125.830 122.820 -0.082 0.000 2.520 186 A HA 0.467 4.793 4.320 0.010 0.000 0.245 186 A C -2.239 175.336 177.584 -0.015 0.000 1.072 186 A CA -1.026 50.994 52.037 -0.028 0.000 0.761 186 A CB -0.603 18.400 19.000 0.004 0.000 1.004 186 A HN 0.353 nan 8.150 nan 0.000 0.499 187 P HA 0.218 nan 4.420 nan 0.000 0.267 187 P C -0.102 177.198 177.300 0.000 0.000 1.209 187 P CA 0.371 63.469 63.100 -0.003 0.000 0.763 187 P CB 0.663 32.362 31.700 -0.000 0.000 0.816 188 T N -0.991 113.563 114.554 -0.000 0.000 2.823 188 T HA 0.272 4.628 4.350 0.010 0.000 0.279 188 T C 1.117 175.817 174.700 0.001 0.000 0.998 188 T CA -0.579 61.521 62.100 0.001 0.000 0.994 188 T CB 1.083 69.955 68.868 0.005 0.000 0.960 188 T HN 0.119 nan 8.240 nan 0.000 0.448 189 T N 2.215 116.769 114.554 -0.001 0.000 2.788 189 T HA 0.072 4.428 4.350 0.010 0.000 0.268 189 T C 0.804 175.507 174.700 0.004 0.000 1.044 189 T CA 0.985 63.085 62.100 -0.000 0.000 1.139 189 T CB -0.388 68.478 68.868 -0.004 0.000 0.867 189 T HN 0.595 nan 8.240 nan 0.000 0.454 190 I N 1.609 122.185 120.570 0.008 0.000 2.315 190 I HA 0.418 4.594 4.170 0.010 0.000 0.291 190 I C 0.412 176.538 176.117 0.015 0.000 1.006 190 I CA -1.016 60.292 61.300 0.015 0.000 1.265 190 I CB 1.136 39.150 38.000 0.023 0.000 1.387 190 I HN 0.068 nan 8.210 nan 0.000 0.475 191 A N 5.325 128.153 122.820 0.013 0.000 2.407 191 A HA 0.142 4.468 4.320 0.010 0.000 0.248 191 A C 1.167 178.761 177.584 0.015 0.000 1.082 191 A CA -0.248 51.795 52.037 0.011 0.000 0.785 191 A CB 0.834 19.838 19.000 0.008 0.000 1.020 191 A HN 0.683 nan 8.150 nan 0.000 0.489 192 V N 1.408 121.330 119.914 0.013 0.000 2.568 192 V HA -0.248 3.878 4.120 0.010 0.000 0.253 192 V C 2.227 178.330 176.094 0.015 0.000 1.072 192 V CA 2.748 65.058 62.300 0.017 0.000 1.084 192 V CB -0.797 31.033 31.823 0.012 0.000 0.676 192 V HN 1.002 nan 8.190 nan 0.000 0.469 193 Q N -0.321 119.486 119.800 0.011 0.000 2.224 193 Q HA -0.138 4.208 4.340 0.010 0.000 0.203 193 Q C 2.187 178.194 176.000 0.013 0.000 0.970 193 Q CA 1.696 57.505 55.803 0.010 0.000 0.865 193 Q CB -0.156 28.586 28.738 0.007 0.000 0.922 193 Q HN 0.643 nan 8.270 nan 0.000 0.445 194 E N 0.088 120.297 120.200 0.016 0.000 2.076 194 E HA 0.014 4.370 4.350 0.010 0.000 0.190 194 E C 0.442 177.057 176.600 0.024 0.000 0.979 194 E CA 1.146 57.557 56.400 0.018 0.000 0.807 194 E CB 0.263 29.974 29.700 0.020 0.000 0.761 194 E HN 0.335 nan 8.360 nan 0.000 0.454 195 S N 0.199 115.917 115.700 0.030 0.000 2.688 195 S HA 0.321 4.797 4.470 0.010 0.000 0.269 195 S C -1.103 173.530 174.600 0.054 0.000 1.060 195 S CA -1.167 57.057 58.200 0.040 0.000 0.844 195 S CB 1.222 64.451 63.200 0.048 0.000 1.095 195 S HN 0.234 nan 8.310 nan 0.000 0.466 196 N N -0.174 118.566 118.700 0.067 0.000 2.455 196 N HA 0.390 5.136 4.740 0.010 0.000 0.278 196 N C -1.865 173.736 175.510 0.151 0.000 1.291 196 N CA -0.602 52.507 53.050 0.098 0.000 0.780 196 N CB 1.335 39.866 38.487 0.073 0.000 1.520 196 N HN 0.661 nan 8.380 nan 0.000 0.486 197 Y N 1.707 122.032 120.300 0.040 0.000 2.377 197 Y HA 0.296 4.853 4.550 0.012 0.000 0.330 197 Y C -1.223 174.703 175.900 0.044 0.000 1.108 197 Y CA -1.332 56.801 58.100 0.054 0.000 1.308 197 Y CB 0.941 39.454 38.460 0.089 0.000 1.216 197 Y HN 0.469 nan 8.280 nan 0.000 0.518 198 P HA 0.071 nan 4.420 nan 0.000 0.251 198 P C -0.560 176.578 177.300 -0.270 0.000 1.223 198 P CA 0.627 63.589 63.100 -0.231 0.000 0.796 198 P CB 0.639 32.210 31.700 -0.215 0.000 1.068 199 L N 0.316 121.291 121.223 -0.412 0.000 2.343 199 L HA 0.429 4.775 4.340 0.010 0.000 0.275 199 L C 0.496 177.249 176.870 -0.196 0.000 1.056 199 L CA -0.816 53.815 54.840 -0.348 0.000 0.804 199 L CB 1.079 42.848 42.059 -0.484 0.000 1.203 199 L HN -0.314 nan 8.230 nan 0.000 0.440 200 K N 2.415 122.624 120.400 -0.319 0.000 2.270 200 K HA 0.587 4.913 4.320 0.010 0.000 0.255 200 K C -1.044 175.338 176.600 -0.364 0.000 0.936 200 K CA -0.417 55.770 56.287 -0.167 0.000 0.809 200 K CB 1.809 34.271 32.500 -0.063 0.000 1.131 200 K HN 0.172 nan 8.250 nan 0.000 0.427 201 F N 0.630 120.625 119.950 0.075 0.000 2.492 201 F HA 0.337 4.871 4.527 0.012 0.000 0.327 201 F C 1.225 177.064 175.800 0.064 0.000 1.079 201 F CA -0.874 57.170 58.000 0.073 0.000 0.967 201 F CB 1.122 40.176 39.000 0.091 0.000 1.169 201 F HN 0.381 nan 8.300 nan 0.000 0.472 202 N N 2.148 120.984 118.700 0.227 0.000 2.458 202 N HA -0.009 4.737 4.740 0.010 0.000 0.258 202 N C -0.344 175.274 175.510 0.180 0.000 1.219 202 N CA 0.190 53.333 53.050 0.156 0.000 0.902 202 N CB 0.781 39.337 38.487 0.115 0.000 1.076 202 N HN 0.864 nan 8.380 nan 0.000 0.455 203 Q N 1.284 121.171 119.800 0.145 0.000 2.106 203 Q HA 0.156 4.502 4.340 0.010 0.000 0.273 203 Q C -0.607 175.471 176.000 0.130 0.000 0.853 203 Q CA -0.303 55.593 55.803 0.156 0.000 1.118 203 Q CB -0.068 28.769 28.738 0.165 0.000 1.240 203 Q HN 0.662 nan 8.270 nan 0.000 0.445 204 Q N -0.345 119.509 119.800 0.090 0.000 2.074 204 Q HA 0.262 4.608 4.340 0.010 0.000 0.265 204 Q C -0.350 175.660 176.000 0.018 0.000 0.855 204 Q CA -0.619 55.217 55.803 0.055 0.000 1.083 204 Q CB 0.142 28.908 28.738 0.047 0.000 1.260 204 Q HN 0.210 nan 8.270 nan 0.000 0.427 205 N N 0.389 119.097 118.700 0.013 0.000 2.727 205 N HA -0.191 4.555 4.740 0.010 0.000 0.249 205 N C -0.508 175.001 175.510 -0.003 0.000 1.048 205 N CA 1.025 54.064 53.050 -0.018 0.000 0.714 205 N CB -1.282 37.156 38.487 -0.080 0.000 0.959 205 N HN 0.466 nan 8.380 nan 0.000 0.544 206 S N -0.536 115.175 115.700 0.019 0.000 2.555 206 S HA -0.113 4.363 4.470 0.010 0.000 0.230 206 S C 1.793 176.401 174.600 0.014 0.000 0.978 206 S CA 0.694 58.904 58.200 0.017 0.000 0.934 206 S CB 0.003 63.219 63.200 0.026 0.000 0.766 206 S HN 0.673 nan 8.310 nan 0.000 0.533 207 Q N 1.306 121.114 119.800 0.015 0.000 2.226 207 Q HA -0.121 4.225 4.340 0.010 0.000 0.204 207 Q C 1.240 177.241 176.000 0.001 0.000 0.975 207 Q CA 1.722 57.531 55.803 0.011 0.000 0.866 207 Q CB -1.084 27.662 28.738 0.014 0.000 0.915 207 Q HN 0.615 nan 8.270 nan 0.000 0.440 208 T N -3.060 111.490 114.554 -0.006 0.000 3.182 208 T HA 0.683 5.039 4.350 0.010 0.000 0.277 208 T C 0.606 175.301 174.700 -0.009 0.000 1.013 208 T CA -0.040 62.054 62.100 -0.010 0.000 0.900 208 T CB 0.520 69.377 68.868 -0.018 0.000 1.098 208 T HN 0.407 nan 8.240 nan 0.000 0.543 209 A N 0.000 122.817 122.820 -0.005 0.000 2.254 209 A HA 0.000 4.326 4.320 0.010 0.000 0.244 209 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 209 A CB 0.000 19.001 19.000 0.002 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486