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 1l8i_1_F DATA FIRST_RESID 11 DATA SEQUENCE ATNLLYTRND VSDSEKKATV ELLNRQVIQF IDLSLITKQA HWNMRGANFI DATA SEQUENCE AVHEMLDGFR TALICHLATM AERAVQLGGV ALGTTQVINS KTPLKSYPLD DATA SEQUENCE IHNVQDHLKE LADRYAIVAN DVRKAIGEAK DDDTADILTA ASRDLDKFLW DATA SEQUENCE FIESNIE 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.595 177.584 0.018 0.000 1.274 11 A CA 0.000 52.048 52.037 0.018 0.000 0.836 11 A CB 0.000 19.004 19.000 0.007 0.000 0.831 12 T N 0.766 115.328 114.554 0.014 0.000 2.238 12 T HA -0.302 4.049 4.350 0.001 0.000 0.209 12 T C 1.576 176.283 174.700 0.013 0.000 1.608 12 T CA 2.459 64.566 62.100 0.012 0.000 1.140 12 T CB -0.555 68.319 68.868 0.010 0.000 0.854 12 T HN 0.603 nan 8.240 nan 0.000 0.402 13 N N -0.633 118.076 118.700 0.014 0.000 2.571 13 N HA 0.182 4.923 4.740 0.001 0.000 0.195 13 N C 0.137 175.656 175.510 0.015 0.000 1.040 13 N CA -0.124 52.933 53.050 0.012 0.000 0.890 13 N CB 0.268 38.760 38.487 0.009 0.000 1.233 13 N HN 0.223 nan 8.380 nan 0.000 0.435 14 L N 2.351 123.586 121.223 0.019 0.000 2.453 14 L HA 0.233 4.574 4.340 0.001 0.000 0.261 14 L C 0.120 177.012 176.870 0.036 0.000 1.179 14 L CA -0.409 54.444 54.840 0.021 0.000 0.813 14 L CB 0.778 42.848 42.059 0.019 0.000 1.110 14 L HN 0.111 nan 8.230 nan 0.000 0.466 15 L N 1.036 122.278 121.223 0.033 0.000 2.399 15 L HA 0.278 4.619 4.340 0.001 0.000 0.265 15 L C -0.206 176.714 176.870 0.084 0.000 1.089 15 L CA -0.399 54.474 54.840 0.055 0.000 0.802 15 L CB 1.027 43.105 42.059 0.031 0.000 1.180 15 L HN 0.503 nan 8.230 nan 0.000 0.454 16 Y N 1.060 121.358 120.300 -0.004 0.000 2.425 16 Y HA 0.252 4.802 4.550 0.001 0.000 0.331 16 Y C 0.214 176.112 175.900 -0.004 0.000 1.157 16 Y CA 0.549 58.647 58.100 -0.004 0.000 1.372 16 Y CB 0.994 39.452 38.460 -0.003 0.000 1.253 16 Y HN 0.618 nan 8.280 nan 0.000 0.536 17 T N 6.074 120.051 114.554 -0.962 0.000 3.159 17 T HA 0.259 4.609 4.350 0.001 0.000 0.343 17 T C 0.126 174.342 174.700 -0.806 0.000 1.364 17 T CA -0.817 60.810 62.100 -0.789 0.000 1.102 17 T CB 1.000 69.675 68.868 -0.322 0.000 1.263 17 T HN 0.853 nan 8.240 nan 0.000 0.477 18 R N 2.141 122.285 120.500 -0.593 0.000 2.377 18 R HA 0.027 4.368 4.340 0.001 0.000 0.207 18 R C 0.932 177.134 176.300 -0.164 0.000 1.075 18 R CA 0.103 56.032 56.100 -0.284 0.000 1.035 18 R CB -0.110 30.111 30.300 -0.131 0.000 0.857 18 R HN 0.417 nan 8.270 nan 0.000 0.475 19 N N 2.904 121.497 118.700 -0.179 0.000 2.427 19 N HA -0.082 4.658 4.740 0.001 0.000 0.269 19 N C -0.699 174.764 175.510 -0.079 0.000 1.235 19 N CA 0.278 53.264 53.050 -0.106 0.000 0.934 19 N CB 0.647 39.072 38.487 -0.103 0.000 1.121 19 N HN 0.137 nan 8.380 nan 0.000 0.480 20 D N 3.174 123.545 120.400 -0.047 0.000 2.845 20 D HA 0.058 4.699 4.640 0.001 0.000 0.235 20 D C -0.363 175.926 176.300 -0.019 0.000 1.158 20 D CA -0.336 53.650 54.000 -0.025 0.000 0.990 20 D CB -0.179 40.615 40.800 -0.010 0.000 1.094 20 D HN -0.042 nan 8.370 nan 0.000 0.486 21 V N 1.460 121.360 119.914 -0.024 0.000 2.427 21 V HA 0.221 4.341 4.120 0.001 0.000 0.286 21 V C 0.597 176.684 176.094 -0.011 0.000 1.034 21 V CA -1.034 61.255 62.300 -0.019 0.000 0.893 21 V CB 1.420 33.228 31.823 -0.024 0.000 0.982 21 V HN 0.564 nan 8.190 nan 0.000 0.452 22 S N 2.666 118.362 115.700 -0.007 0.000 2.784 22 S HA -0.081 4.389 4.470 0.001 0.000 0.322 22 S C 0.783 175.382 174.600 -0.001 0.000 1.234 22 S CA -0.223 57.976 58.200 -0.002 0.000 1.064 22 S CB 0.057 63.256 63.200 -0.002 0.000 0.787 22 S HN 0.759 nan 8.310 nan 0.000 0.506 23 D N 3.209 123.611 120.400 0.004 0.000 2.170 23 D HA -0.175 4.465 4.640 0.001 0.000 0.193 23 D C 2.008 178.309 176.300 0.002 0.000 1.004 23 D CA 1.880 55.884 54.000 0.006 0.000 0.860 23 D CB -0.642 40.166 40.800 0.014 0.000 0.931 23 D HN 0.675 nan 8.370 nan 0.000 0.448 24 S N -0.274 115.427 115.700 0.002 0.000 2.374 24 S HA -0.292 4.179 4.470 0.001 0.000 0.227 24 S C 1.895 176.492 174.600 -0.004 0.000 1.037 24 S CA 1.965 60.165 58.200 -0.000 0.000 1.024 24 S CB -0.148 63.052 63.200 -0.000 0.000 0.861 24 S HN 0.253 nan 8.310 nan 0.000 0.456 25 E N 0.674 120.870 120.200 -0.006 0.000 2.051 25 E HA -0.018 4.332 4.350 0.001 0.000 0.189 25 E C 2.069 178.662 176.600 -0.012 0.000 0.979 25 E CA 1.213 57.607 56.400 -0.009 0.000 0.803 25 E CB -0.208 29.486 29.700 -0.011 0.000 0.761 25 E HN 0.525 nan 8.360 nan 0.000 0.451 26 K N 0.616 121.009 120.400 -0.012 0.000 2.000 26 K HA -0.231 4.089 4.320 0.001 0.000 0.218 26 K C 2.237 178.829 176.600 -0.012 0.000 1.053 26 K CA 2.083 58.361 56.287 -0.015 0.000 0.946 26 K CB -0.268 32.224 32.500 -0.014 0.000 0.723 26 K HN 0.036 nan 8.250 nan 0.000 0.446 27 K N 0.289 120.684 120.400 -0.008 0.000 2.127 27 K HA -0.213 4.107 4.320 0.001 0.000 0.208 27 K C 2.223 178.818 176.600 -0.008 0.000 1.047 27 K CA 1.488 57.771 56.287 -0.006 0.000 0.927 27 K CB -0.232 32.266 32.500 -0.002 0.000 0.716 27 K HN 0.240 nan 8.250 nan 0.000 0.450 28 A N 0.737 123.552 122.820 -0.009 0.000 1.873 28 A HA -0.143 4.178 4.320 0.001 0.000 0.215 28 A C 2.272 179.847 177.584 -0.014 0.000 1.186 28 A CA 1.994 54.025 52.037 -0.010 0.000 0.616 28 A CB -0.890 18.105 19.000 -0.010 0.000 0.823 28 A HN 0.246 nan 8.150 nan 0.000 0.442 29 T N -0.234 114.310 114.554 -0.017 0.000 2.737 29 T HA -0.108 4.242 4.350 0.001 0.000 0.265 29 T C 1.865 176.550 174.700 -0.025 0.000 1.038 29 T CA 1.533 63.620 62.100 -0.023 0.000 1.144 29 T CB -0.462 68.391 68.868 -0.026 0.000 0.866 29 T HN 0.122 nan 8.240 nan 0.000 0.434 30 V N 1.699 121.599 119.914 -0.022 0.000 2.453 30 V HA -0.152 3.968 4.120 0.001 0.000 0.252 30 V C 2.657 178.739 176.094 -0.019 0.000 1.068 30 V CA 1.593 63.880 62.300 -0.022 0.000 1.070 30 V CB -0.488 31.325 31.823 -0.016 0.000 0.664 30 V HN 0.449 nan 8.190 nan 0.000 0.461 31 E N -0.101 120.090 120.200 -0.015 0.000 2.076 31 E HA -0.138 4.213 4.350 0.001 0.000 0.190 31 E C 2.123 178.715 176.600 -0.013 0.000 0.979 31 E CA 0.851 57.245 56.400 -0.011 0.000 0.807 31 E CB -0.116 29.580 29.700 -0.007 0.000 0.761 31 E HN 0.463 nan 8.360 nan 0.000 0.454 32 L N 1.118 122.330 121.223 -0.017 0.000 2.046 32 L HA -0.134 4.206 4.340 0.001 0.000 0.208 32 L C 2.290 179.142 176.870 -0.030 0.000 1.077 32 L CA 1.444 56.272 54.840 -0.020 0.000 0.747 32 L CB -0.725 41.321 42.059 -0.023 0.000 0.896 32 L HN 0.115 nan 8.230 nan 0.000 0.432 33 L N -0.638 120.561 121.223 -0.041 0.000 1.988 33 L HA -0.209 4.132 4.340 0.001 0.000 0.207 33 L C 2.410 179.248 176.870 -0.054 0.000 1.071 33 L CA 1.413 56.215 54.840 -0.062 0.000 0.744 33 L CB -0.883 41.137 42.059 -0.064 0.000 0.893 33 L HN 0.328 nan 8.230 nan 0.000 0.433 34 N N 0.144 118.823 118.700 -0.034 0.000 2.184 34 N HA -0.255 4.485 4.740 0.001 0.000 0.190 34 N C 1.906 177.412 175.510 -0.006 0.000 1.011 34 N CA 1.376 54.414 53.050 -0.020 0.000 0.867 34 N CB -0.289 38.192 38.487 -0.011 0.000 0.993 34 N HN 0.273 nan 8.380 nan 0.000 0.433 35 R N 0.729 121.227 120.500 -0.004 0.000 2.081 35 R HA -0.084 4.256 4.340 0.001 0.000 0.235 35 R C 1.957 178.277 176.300 0.033 0.000 1.131 35 R CA 1.218 57.326 56.100 0.013 0.000 0.960 35 R CB 0.122 30.427 30.300 0.009 0.000 0.856 35 R HN 0.228 nan 8.270 nan 0.000 0.436 36 Q N -0.196 119.612 119.800 0.014 0.000 2.083 36 Q HA -0.085 4.256 4.340 0.001 0.000 0.198 36 Q C 2.263 178.300 176.000 0.062 0.000 0.969 36 Q CA 1.206 57.037 55.803 0.047 0.000 0.838 36 Q CB -0.261 28.413 28.738 -0.107 0.000 0.900 36 Q HN 0.232 nan 8.270 nan 0.000 0.436 37 V N 1.706 121.600 119.914 -0.034 0.000 2.282 37 V HA -0.290 3.831 4.120 0.001 0.000 0.249 37 V C 2.376 178.518 176.094 0.081 0.000 1.057 37 V CA 1.722 64.016 62.300 -0.011 0.000 1.032 37 V CB -0.654 31.152 31.823 -0.027 0.000 0.645 37 V HN 0.270 nan 8.190 nan 0.000 0.447 38 I N -0.603 120.006 120.570 0.066 0.000 2.127 38 I HA -0.347 3.824 4.170 0.001 0.000 0.241 38 I C 2.668 178.839 176.117 0.090 0.000 1.075 38 I CA 2.114 63.453 61.300 0.065 0.000 1.334 38 I CB -0.535 37.491 38.000 0.044 0.000 1.040 38 I HN 0.365 nan 8.210 nan 0.000 0.405 39 Q N 0.577 120.448 119.800 0.117 0.000 2.045 39 Q HA -0.251 4.089 4.340 0.001 0.000 0.206 39 Q C 2.258 178.309 176.000 0.086 0.000 0.991 39 Q CA 2.236 58.099 55.803 0.100 0.000 0.851 39 Q CB -0.111 28.711 28.738 0.141 0.000 0.911 39 Q HN 0.336 nan 8.270 nan 0.000 0.418 40 F N 0.275 120.195 119.950 -0.050 0.000 2.084 40 F HA -0.162 4.366 4.527 0.001 0.000 0.296 40 F C 2.163 177.937 175.800 -0.042 0.000 1.111 40 F CA 1.047 59.015 58.000 -0.052 0.000 1.224 40 F CB -0.453 38.534 39.000 -0.021 0.000 0.991 40 F HN 0.099 nan 8.300 nan 0.000 0.471 41 I N -0.075 120.600 120.570 0.175 0.000 2.194 41 I HA -0.350 3.820 4.170 0.001 0.000 0.246 41 I C 2.169 178.306 176.117 0.033 0.000 1.093 41 I CA 1.912 63.263 61.300 0.086 0.000 1.355 41 I CB -0.447 37.592 38.000 0.066 0.000 1.046 41 I HN 0.131 nan 8.210 nan 0.000 0.413 42 D N 0.785 121.198 120.400 0.021 0.000 2.117 42 D HA -0.152 4.489 4.640 0.001 0.000 0.198 42 D C 2.277 178.541 176.300 -0.061 0.000 0.982 42 D CA 0.895 54.890 54.000 -0.008 0.000 0.828 42 D CB -0.046 40.756 40.800 0.003 0.000 0.967 42 D HN 0.194 nan 8.370 nan 0.000 0.464 43 L N 0.424 121.572 121.223 -0.124 0.000 2.042 43 L HA -0.221 4.120 4.340 0.001 0.000 0.210 43 L C 2.322 179.077 176.870 -0.190 0.000 1.076 43 L CA 1.911 56.604 54.840 -0.245 0.000 0.749 43 L CB -0.563 41.207 42.059 -0.481 0.000 0.893 43 L HN 0.213 nan 8.230 nan 0.000 0.432 44 S N -0.245 115.383 115.700 -0.119 0.000 2.356 44 S HA -0.214 4.256 4.470 0.001 0.000 0.223 44 S C 1.950 176.481 174.600 -0.115 0.000 1.032 44 S CA 1.082 59.232 58.200 -0.083 0.000 1.005 44 S CB -0.868 62.318 63.200 -0.024 0.000 0.867 44 S HN 0.438 nan 8.310 nan 0.000 0.449 45 L N 0.970 122.144 121.223 -0.082 0.000 2.042 45 L HA -0.089 4.251 4.340 0.001 0.000 0.210 45 L C 2.680 179.464 176.870 -0.142 0.000 1.076 45 L CA 1.489 56.282 54.840 -0.079 0.000 0.749 45 L CB -0.717 41.335 42.059 -0.011 0.000 0.893 45 L HN 0.317 nan 8.230 nan 0.000 0.432 46 I N -0.683 119.797 120.570 -0.150 0.000 2.226 46 I HA -0.274 3.897 4.170 0.001 0.000 0.245 46 I C 2.511 178.417 176.117 -0.350 0.000 1.100 46 I CA 1.509 62.651 61.300 -0.264 0.000 1.374 46 I CB -0.565 37.330 38.000 -0.175 0.000 1.057 46 I HN 0.268 nan 8.210 nan 0.000 0.413 47 T N 0.555 114.984 114.554 -0.207 0.000 2.720 47 T HA -0.179 4.172 4.350 0.001 0.000 0.268 47 T C 1.985 176.492 174.700 -0.322 0.000 1.037 47 T CA 1.161 63.168 62.100 -0.155 0.000 1.144 47 T CB -0.113 68.737 68.868 -0.029 0.000 0.864 47 T HN 0.144 nan 8.240 nan 0.000 0.444 48 K N 0.789 120.914 120.400 -0.459 0.000 2.155 48 K HA 0.051 4.371 4.320 0.001 0.000 0.203 48 K C 2.508 178.617 176.600 -0.818 0.000 1.052 48 K CA 0.700 56.478 56.287 -0.848 0.000 0.948 48 K CB -0.260 31.580 32.500 -1.100 0.000 0.728 48 K HN 0.290 nan 8.250 nan 0.000 0.448 49 Q N 0.355 119.900 119.800 -0.424 0.000 2.030 49 Q HA -0.095 4.246 4.340 0.001 0.000 0.204 49 Q C 2.046 177.959 176.000 -0.145 0.000 0.986 49 Q CA 1.805 57.537 55.803 -0.119 0.000 0.843 49 Q CB -0.302 28.312 28.738 -0.206 0.000 0.904 49 Q HN 0.259 nan 8.270 nan 0.000 0.420 50 A N 0.055 122.648 122.820 -0.378 0.000 1.865 50 A HA -0.264 4.057 4.320 0.001 0.000 0.217 50 A C 1.947 179.350 177.584 -0.302 0.000 1.191 50 A CA 2.129 53.903 52.037 -0.438 0.000 0.623 50 A CB -1.158 17.682 19.000 -0.266 0.000 0.826 50 A HN 0.615 nan 8.150 nan 0.000 0.444 51 H N -1.494 117.389 119.070 -0.313 0.000 2.267 51 H HA -0.256 4.300 4.556 0.001 0.000 0.291 51 H C 1.885 177.273 175.328 0.101 0.000 1.094 51 H CA 2.758 58.657 56.048 -0.249 0.000 1.227 51 H CB -0.342 29.091 29.762 -0.548 0.000 1.351 51 H HN 0.624 nan 8.280 nan 0.000 0.483 52 W N 0.726 121.990 121.300 -0.059 0.000 2.379 52 W HA -0.042 4.618 4.660 0.000 0.000 0.307 52 W C 1.697 178.238 176.519 0.036 0.000 1.200 52 W CA 0.926 58.254 57.345 -0.028 0.000 1.297 52 W CB -0.889 28.604 29.460 0.055 0.000 1.140 52 W HN 0.353 nan 8.180 nan 0.000 0.507 53 N N 0.549 119.431 118.700 0.304 0.000 2.434 53 N HA 0.018 4.759 4.740 0.001 0.000 0.196 53 N C 0.550 176.263 175.510 0.340 0.000 1.183 53 N CA 0.394 53.627 53.050 0.303 0.000 0.849 53 N CB -0.218 38.498 38.487 0.382 0.000 0.992 53 N HN 0.253 nan 8.380 nan 0.000 0.460 54 M N -0.426 119.303 119.600 0.214 0.000 2.359 54 M HA 0.509 4.990 4.480 0.001 0.000 0.322 54 M C -0.333 176.071 176.300 0.173 0.000 1.166 54 M CA -0.294 55.201 55.300 0.324 0.000 1.067 54 M CB 1.470 34.256 32.600 0.310 0.000 1.523 54 M HN -0.253 nan 8.290 nan 0.000 0.467 55 R N 0.074 120.664 120.500 0.150 0.000 2.680 55 R HA 0.834 5.175 4.340 0.001 0.000 0.269 55 R C -0.781 175.543 176.300 0.039 0.000 1.026 55 R CA -0.260 55.782 56.100 -0.096 0.000 0.889 55 R CB 2.372 32.590 30.300 -0.136 0.000 1.241 55 R HN 1.185 nan 8.270 nan 0.000 0.463 56 G N 0.377 109.173 108.800 -0.006 0.000 2.343 56 G HA2 0.263 4.223 3.960 0.001 0.000 0.562 56 G HA3 0.263 4.223 3.960 0.001 0.000 0.562 56 G C -1.177 173.781 174.900 0.098 0.000 1.269 56 G CA -0.589 44.542 45.100 0.051 0.000 1.011 56 G HN 0.754 nan 8.290 nan 0.000 0.498 57 A N -0.402 122.463 122.820 0.075 0.000 2.531 57 A HA 0.532 4.852 4.320 0.001 0.000 0.236 57 A C 1.363 179.001 177.584 0.090 0.000 1.062 57 A CA 1.580 53.659 52.037 0.069 0.000 0.760 57 A CB -0.380 18.645 19.000 0.041 0.000 0.995 57 A HN 2.317 nan 8.150 nan 0.000 0.501 58 N N 0.046 118.788 118.700 0.070 0.000 2.714 58 N HA -0.242 4.498 4.740 0.001 0.000 0.250 58 N C 0.482 176.027 175.510 0.059 0.000 1.117 58 N CA 0.805 53.877 53.050 0.036 0.000 0.719 58 N CB -1.075 37.414 38.487 0.002 0.000 1.081 58 N HN 0.778 nan 8.380 nan 0.000 0.557 59 F N 0.916 120.859 119.950 -0.012 0.000 1.988 59 F HA -0.228 4.300 4.527 0.001 0.000 0.296 59 F C 2.247 178.047 175.800 -0.001 0.000 1.178 59 F CA 1.936 59.931 58.000 -0.008 0.000 1.174 59 F CB -0.569 38.410 39.000 -0.035 0.000 0.963 59 F HN 0.166 nan 8.300 nan 0.000 0.489 60 I N 1.480 121.712 120.570 -0.565 0.000 2.091 60 I HA -0.377 3.794 4.170 0.001 0.000 0.240 60 I C 2.488 178.389 176.117 -0.361 0.000 1.046 60 I CA 2.022 62.949 61.300 -0.622 0.000 1.306 60 I CB -1.331 36.560 38.000 -0.181 0.000 1.018 60 I HN 0.384 nan 8.210 nan 0.000 0.404 61 A N -0.648 122.042 122.820 -0.216 0.000 1.917 61 A HA -0.205 4.116 4.320 0.001 0.000 0.219 61 A C 2.375 179.824 177.584 -0.224 0.000 1.182 61 A CA 2.567 54.492 52.037 -0.188 0.000 0.633 61 A CB -1.339 17.571 19.000 -0.151 0.000 0.819 61 A HN 0.401 nan 8.150 nan 0.000 0.448 62 V N -0.422 119.364 119.914 -0.214 0.000 2.323 62 V HA -0.247 3.874 4.120 0.001 0.000 0.244 62 V C 2.479 178.442 176.094 -0.219 0.000 1.041 62 V CA 1.973 64.154 62.300 -0.198 0.000 1.025 62 V CB -1.059 30.703 31.823 -0.101 0.000 0.656 62 V HN 0.815 nan 8.190 nan 0.000 0.451 63 H N 0.807 119.638 119.070 -0.398 0.000 2.321 63 H HA -0.228 4.329 4.556 0.001 0.000 0.295 63 H C 2.298 177.528 175.328 -0.164 0.000 1.102 63 H CA 2.458 58.290 56.048 -0.360 0.000 1.266 63 H CB 0.160 29.385 29.762 -0.895 0.000 1.363 63 H HN 0.567 nan 8.280 nan 0.000 0.492 64 E N 0.140 120.207 120.200 -0.222 0.000 2.072 64 E HA -0.150 4.201 4.350 0.001 0.000 0.190 64 E C 2.548 178.930 176.600 -0.365 0.000 0.982 64 E CA 0.751 57.003 56.400 -0.247 0.000 0.803 64 E CB -0.096 29.510 29.700 -0.157 0.000 0.755 64 E HN 0.475 nan 8.360 nan 0.000 0.453 65 M N 0.929 120.288 119.600 -0.401 0.000 2.106 65 M HA -0.209 4.272 4.480 0.001 0.000 0.259 65 M C 1.800 177.520 176.300 -0.966 0.000 1.068 65 M CA 1.333 56.272 55.300 -0.601 0.000 1.100 65 M CB 0.045 32.326 32.600 -0.531 0.000 1.351 65 M HN 0.105 nan 8.290 nan 0.000 0.404 66 L N 0.635 121.427 121.223 -0.717 0.000 2.042 66 L HA -0.263 4.077 4.340 0.001 0.000 0.210 66 L C 2.194 178.698 176.870 -0.609 0.000 1.076 66 L CA 1.892 56.352 54.840 -0.634 0.000 0.749 66 L CB -1.979 39.886 42.059 -0.323 0.000 0.893 66 L HN 0.386 nan 8.230 nan 0.000 0.432 67 D N -0.237 119.782 120.400 -0.634 0.000 2.116 67 D HA -0.165 4.476 4.640 0.001 0.000 0.193 67 D C 2.101 178.162 176.300 -0.400 0.000 0.998 67 D CA 1.521 55.181 54.000 -0.567 0.000 0.836 67 D CB -0.099 40.392 40.800 -0.514 0.000 0.951 67 D HN 0.372 nan 8.370 nan 0.000 0.449 68 G N 0.232 108.764 108.800 -0.447 0.000 2.513 68 G HA2 -0.291 3.670 3.960 0.001 0.000 0.219 68 G HA3 -0.291 3.670 3.960 0.001 0.000 0.219 68 G C 1.459 176.219 174.900 -0.232 0.000 1.160 68 G CA 0.690 45.591 45.100 -0.332 0.000 0.767 68 G HN 0.185 nan 8.290 nan 0.000 0.571 69 F N 0.762 120.448 119.950 -0.440 0.000 2.102 69 F HA 0.046 4.573 4.527 0.001 0.000 0.298 69 F C 2.642 178.328 175.800 -0.190 0.000 1.105 69 F CA 0.948 58.590 58.000 -0.596 0.000 1.239 69 F CB -1.073 37.546 39.000 -0.635 0.000 0.991 69 F HN 0.085 nan 8.300 nan 0.000 0.474 70 R N 0.109 120.605 120.500 -0.006 0.000 2.096 70 R HA -0.183 4.158 4.340 0.001 0.000 0.240 70 R C 2.103 178.408 176.300 0.009 0.000 1.139 70 R CA 2.206 58.290 56.100 -0.028 0.000 0.952 70 R CB -0.598 29.603 30.300 -0.165 0.000 0.854 70 R HN 0.236 nan 8.270 nan 0.000 0.436 71 T N 0.548 115.088 114.554 -0.023 0.000 2.652 71 T HA -0.174 4.176 4.350 0.001 0.000 0.267 71 T C 1.805 176.541 174.700 0.061 0.000 1.039 71 T CA 1.681 63.782 62.100 0.001 0.000 1.153 71 T CB -0.389 68.464 68.868 -0.024 0.000 0.863 71 T HN 0.506 nan 8.240 nan 0.000 0.428 72 A N 0.983 123.888 122.820 0.142 0.000 1.933 72 A HA -0.020 4.301 4.320 0.001 0.000 0.218 72 A C 2.212 179.960 177.584 0.273 0.000 1.175 72 A CA 1.147 53.307 52.037 0.205 0.000 0.628 72 A CB -0.784 18.517 19.000 0.502 0.000 0.814 72 A HN 0.332 nan 8.150 nan 0.000 0.444 73 L N -0.005 121.436 121.223 0.362 0.000 1.989 73 L HA -0.169 4.172 4.340 0.001 0.000 0.211 73 L C 2.425 179.479 176.870 0.308 0.000 1.071 73 L CA 1.724 56.805 54.840 0.402 0.000 0.749 73 L CB -0.760 41.446 42.059 0.244 0.000 0.890 73 L HN 0.441 nan 8.230 nan 0.000 0.431 74 I N -1.877 118.789 120.570 0.161 0.000 2.286 74 I HA -0.378 3.793 4.170 0.001 0.000 0.248 74 I C 2.786 178.934 176.117 0.053 0.000 1.115 74 I CA 1.144 62.501 61.300 0.094 0.000 1.392 74 I CB -0.539 37.487 38.000 0.044 0.000 1.065 74 I HN 0.435 nan 8.210 nan 0.000 0.418 75 C N 0.843 120.148 119.300 0.007 0.000 2.432 75 C HA -0.193 4.267 4.460 0.001 0.000 0.277 75 C C 2.960 177.902 174.990 -0.080 0.000 1.249 75 C CA 1.114 60.085 59.018 -0.077 0.000 1.725 75 C CB -1.147 26.490 27.740 -0.172 0.000 2.028 75 C HN 0.468 nan 8.230 nan 0.000 0.477 76 H N 0.321 119.417 119.070 0.044 0.000 2.293 76 H HA -0.101 4.456 4.556 0.001 0.000 0.300 76 H C 2.311 177.544 175.328 -0.158 0.000 1.082 76 H CA 1.915 57.937 56.048 -0.044 0.000 1.308 76 H CB -1.106 28.669 29.762 0.021 0.000 1.375 76 H HN 0.560 nan 8.280 nan 0.000 0.495 77 L N 0.600 121.841 121.223 0.031 0.000 1.976 77 L HA -0.303 4.037 4.340 0.001 0.000 0.223 77 L C 2.633 179.465 176.870 -0.063 0.000 1.081 77 L CA 2.155 56.957 54.840 -0.063 0.000 0.784 77 L CB -0.591 41.528 42.059 0.100 0.000 0.896 77 L HN 0.258 nan 8.230 nan 0.000 0.438 78 A N -1.213 121.596 122.820 -0.018 0.000 1.940 78 A HA -0.225 4.096 4.320 0.001 0.000 0.219 78 A C 2.188 179.750 177.584 -0.037 0.000 1.176 78 A CA 2.386 54.409 52.037 -0.023 0.000 0.631 78 A CB -1.159 17.833 19.000 -0.013 0.000 0.814 78 A HN 0.631 nan 8.150 nan 0.000 0.446 79 T N 0.134 114.665 114.554 -0.039 0.000 2.746 79 T HA -0.158 4.193 4.350 0.001 0.000 0.267 79 T C 1.943 176.609 174.700 -0.057 0.000 1.039 79 T CA 1.801 63.878 62.100 -0.038 0.000 1.142 79 T CB -0.317 68.540 68.868 -0.019 0.000 0.866 79 T HN 0.484 nan 8.240 nan 0.000 0.444 80 M N 0.942 120.486 119.600 -0.093 0.000 2.099 80 M HA -0.009 4.471 4.480 0.001 0.000 0.262 80 M C 2.908 179.157 176.300 -0.084 0.000 1.067 80 M CA 1.561 56.791 55.300 -0.117 0.000 1.124 80 M CB -0.545 31.930 32.600 -0.209 0.000 1.353 80 M HN 0.296 nan 8.290 nan 0.000 0.410 81 A N 0.440 123.216 122.820 -0.073 0.000 1.940 81 A HA -0.195 4.125 4.320 0.001 0.000 0.219 81 A C 1.933 179.493 177.584 -0.039 0.000 1.176 81 A CA 1.849 53.857 52.037 -0.049 0.000 0.631 81 A CB -0.743 18.236 19.000 -0.035 0.000 0.814 81 A HN 0.550 nan 8.150 nan 0.000 0.446 82 E N -1.057 119.120 120.200 -0.038 0.000 2.077 82 E HA -0.225 4.126 4.350 0.001 0.000 0.193 82 E C 2.303 178.882 176.600 -0.035 0.000 0.989 82 E CA 1.225 57.606 56.400 -0.032 0.000 0.800 82 E CB -0.136 29.547 29.700 -0.029 0.000 0.746 82 E HN 0.463 nan 8.360 nan 0.000 0.452 83 R N 1.293 121.768 120.500 -0.041 0.000 2.081 83 R HA -0.114 4.226 4.340 0.001 0.000 0.235 83 R C 1.992 178.268 176.300 -0.040 0.000 1.131 83 R CA 1.723 57.798 56.100 -0.041 0.000 0.960 83 R CB -0.774 29.498 30.300 -0.047 0.000 0.856 83 R HN 0.150 nan 8.270 nan 0.000 0.436 84 A N -0.318 122.478 122.820 -0.041 0.000 1.883 84 A HA -0.118 4.202 4.320 0.001 0.000 0.217 84 A C 2.339 179.905 177.584 -0.030 0.000 1.186 84 A CA 1.912 53.928 52.037 -0.035 0.000 0.624 84 A CB -0.797 18.183 19.000 -0.034 0.000 0.822 84 A HN 0.190 nan 8.150 nan 0.000 0.444 85 V N -0.108 119.789 119.914 -0.028 0.000 2.515 85 V HA -0.286 3.835 4.120 0.001 0.000 0.250 85 V C 2.539 178.615 176.094 -0.032 0.000 1.058 85 V CA 2.119 64.404 62.300 -0.025 0.000 1.064 85 V CB -0.897 30.913 31.823 -0.022 0.000 0.675 85 V HN 0.642 nan 8.190 nan 0.000 0.461 86 Q N -0.354 119.425 119.800 -0.036 0.000 2.167 86 Q HA -0.037 4.304 4.340 0.001 0.000 0.202 86 Q C 1.834 177.804 176.000 -0.050 0.000 0.970 86 Q CA 1.107 56.884 55.803 -0.043 0.000 0.855 86 Q CB -0.101 28.613 28.738 -0.041 0.000 0.911 86 Q HN 0.536 nan 8.270 nan 0.000 0.438 87 L N -0.604 120.593 121.223 -0.043 0.000 2.627 87 L HA 0.172 4.512 4.340 0.001 0.000 0.232 87 L C 0.930 177.777 176.870 -0.038 0.000 1.150 87 L CA 0.325 55.140 54.840 -0.042 0.000 0.917 87 L CB -0.084 41.955 42.059 -0.035 0.000 1.104 87 L HN 0.411 nan 8.230 nan 0.000 0.445 88 G N -0.462 108.315 108.800 -0.037 0.000 2.175 88 G HA2 -0.223 3.738 3.960 0.001 0.000 0.244 88 G HA3 -0.223 3.738 3.960 0.001 0.000 0.244 88 G C 0.555 175.448 174.900 -0.012 0.000 0.982 88 G CA -0.141 44.944 45.100 -0.025 0.000 0.641 88 G HN 0.515 nan 8.290 nan 0.000 0.527 89 G N -1.325 107.466 108.800 -0.015 0.000 2.510 89 G HA2 0.612 4.573 3.960 0.001 0.000 0.280 89 G HA3 0.612 4.573 3.960 0.001 0.000 0.280 89 G C -0.431 174.464 174.900 -0.008 0.000 1.386 89 G CA 0.097 45.191 45.100 -0.010 0.000 1.047 89 G HN 1.000 nan 8.290 nan 0.000 0.527 90 V N 0.710 120.621 119.914 -0.006 0.000 2.419 90 V HA 0.547 4.667 4.120 0.001 0.000 0.287 90 V C 0.538 176.628 176.094 -0.006 0.000 1.017 90 V CA -0.804 61.493 62.300 -0.004 0.000 0.844 90 V CB 0.825 32.648 31.823 0.001 0.000 1.011 90 V HN 1.058 nan 8.190 nan 0.000 0.429 91 A N 6.652 129.466 122.820 -0.009 0.000 2.524 91 A HA 0.538 4.859 4.320 0.001 0.000 0.250 91 A C -0.295 177.287 177.584 -0.003 0.000 1.078 91 A CA 0.300 52.331 52.037 -0.010 0.000 0.761 91 A CB -0.071 18.921 19.000 -0.013 0.000 1.012 91 A HN 0.805 nan 8.150 nan 0.000 0.500 92 L N 3.064 124.286 121.223 -0.001 0.000 2.298 92 L HA 0.606 4.947 4.340 0.001 0.000 0.284 92 L C 0.978 177.853 176.870 0.009 0.000 1.013 92 L CA -0.048 54.795 54.840 0.005 0.000 0.824 92 L CB 1.875 43.937 42.059 0.006 0.000 1.221 92 L HN 0.869 nan 8.230 nan 0.000 0.418 93 G N 0.610 109.417 108.800 0.013 0.000 4.765 93 G HA2 0.084 4.044 3.960 0.001 0.000 0.276 93 G HA3 0.084 4.044 3.960 0.001 0.000 0.276 93 G C 0.218 175.131 174.900 0.022 0.000 0.986 93 G CA -0.030 45.081 45.100 0.019 0.000 0.755 93 G HN 0.511 nan 8.290 nan 0.000 0.391 94 T N -2.936 111.630 114.554 0.020 0.000 2.904 94 T HA 0.343 4.693 4.350 0.001 0.000 0.290 94 T C 1.509 176.224 174.700 0.025 0.000 1.018 94 T CA 0.628 62.741 62.100 0.022 0.000 1.075 94 T CB 1.924 70.803 68.868 0.019 0.000 0.986 94 T HN -0.043 nan 8.240 nan 0.000 0.523 95 T N 1.006 115.576 114.554 0.028 0.000 2.759 95 T HA -0.183 4.168 4.350 0.001 0.000 0.269 95 T C 1.942 176.659 174.700 0.029 0.000 1.042 95 T CA 1.820 63.938 62.100 0.031 0.000 1.140 95 T CB -0.485 68.403 68.868 0.034 0.000 0.864 95 T HN 0.695 nan 8.240 nan 0.000 0.455 96 Q N 0.624 120.439 119.800 0.025 0.000 2.020 96 Q HA -0.049 4.292 4.340 0.001 0.000 0.202 96 Q C 2.532 178.545 176.000 0.022 0.000 0.982 96 Q CA 1.359 57.175 55.803 0.023 0.000 0.838 96 Q CB -1.291 27.459 28.738 0.020 0.000 0.899 96 Q HN 0.502 nan 8.270 nan 0.000 0.423 97 V N 2.001 121.928 119.914 0.021 0.000 2.295 97 V HA -0.232 3.888 4.120 0.001 0.000 0.246 97 V C 2.511 178.619 176.094 0.023 0.000 1.049 97 V CA 1.354 63.666 62.300 0.020 0.000 1.024 97 V CB -0.599 31.235 31.823 0.018 0.000 0.648 97 V HN 0.247 nan 8.190 nan 0.000 0.447 98 I N 0.941 121.527 120.570 0.026 0.000 2.208 98 I HA -0.262 3.909 4.170 0.001 0.000 0.245 98 I C 2.360 178.495 176.117 0.029 0.000 1.097 98 I CA 2.191 63.509 61.300 0.030 0.000 1.363 98 I CB -1.677 36.343 38.000 0.033 0.000 1.051 98 I HN 0.470 nan 8.210 nan 0.000 0.413 99 N N 1.253 119.971 118.700 0.029 0.000 2.084 99 N HA -0.171 4.569 4.740 0.001 0.000 0.190 99 N C 1.645 177.170 175.510 0.026 0.000 1.030 99 N CA 1.705 54.773 53.050 0.030 0.000 0.849 99 N CB -0.064 38.441 38.487 0.030 0.000 1.012 99 N HN 0.328 nan 8.380 nan 0.000 0.423 100 S N -1.839 113.875 115.700 0.023 0.000 2.710 100 S HA 0.243 4.714 4.470 0.001 0.000 0.224 100 S C 0.771 175.382 174.600 0.019 0.000 0.948 100 S CA -0.112 58.100 58.200 0.020 0.000 0.949 100 S CB 0.133 63.344 63.200 0.017 0.000 0.778 100 S HN 0.181 nan 8.310 nan 0.000 0.498 101 K N 0.011 120.423 120.400 0.021 0.000 2.705 101 K HA 0.153 4.474 4.320 0.001 0.000 0.197 101 K C 0.486 177.100 176.600 0.022 0.000 1.624 101 K CA 0.317 56.616 56.287 0.020 0.000 1.197 101 K CB -0.476 32.035 32.500 0.020 0.000 1.603 101 K HN 0.364 nan 8.250 nan 0.000 0.597 102 T N 5.345 119.913 114.554 0.025 0.000 2.891 102 T HA 0.023 4.374 4.350 0.001 0.000 0.296 102 T C -1.704 173.009 174.700 0.022 0.000 1.025 102 T CA -0.522 61.593 62.100 0.025 0.000 1.149 102 T CB 0.581 69.466 68.868 0.027 0.000 1.007 102 T HN -0.015 nan 8.240 nan 0.000 0.528 103 P HA 0.236 nan 4.420 nan 0.000 0.261 103 P C -0.334 176.974 177.300 0.015 0.000 1.352 103 P CA 0.020 63.129 63.100 0.015 0.000 0.891 103 P CB 0.135 31.843 31.700 0.012 0.000 1.383 104 L N 0.524 121.758 121.223 0.018 0.000 2.265 104 L HA 0.379 4.720 4.340 0.001 0.000 0.289 104 L C 0.813 177.710 176.870 0.045 0.000 1.033 104 L CA -1.034 53.823 54.840 0.028 0.000 0.814 104 L CB 1.469 43.541 42.059 0.021 0.000 1.203 104 L HN -0.146 nan 8.230 nan 0.000 0.423 105 K N 2.318 122.744 120.400 0.044 0.000 2.524 105 K HA -0.013 4.308 4.320 0.001 0.000 0.279 105 K C 0.448 177.088 176.600 0.067 0.000 0.993 105 K CA 0.020 56.332 56.287 0.042 0.000 1.030 105 K CB 0.649 33.164 32.500 0.025 0.000 0.891 105 K HN 0.577 nan 8.250 nan 0.000 0.488 106 S N 3.278 119.015 115.700 0.061 0.000 2.573 106 S HA -0.143 4.328 4.470 0.001 0.000 0.297 106 S C -0.694 173.971 174.600 0.109 0.000 1.280 106 S CA -0.194 58.060 58.200 0.089 0.000 1.061 106 S CB 0.032 63.270 63.200 0.064 0.000 0.812 106 S HN 0.461 nan 8.310 nan 0.000 0.500 107 Y N 6.721 127.050 120.300 0.048 0.000 2.335 107 Y HA 0.351 4.902 4.550 0.001 0.000 0.331 107 Y C -1.634 174.301 175.900 0.059 0.000 1.094 107 Y CA -1.894 56.243 58.100 0.063 0.000 1.253 107 Y CB 0.657 39.168 38.460 0.085 0.000 1.203 107 Y HN 0.539 nan 8.280 nan 0.000 0.508 108 P HA -0.008 nan 4.420 nan 0.000 0.267 108 P C -0.372 176.937 177.300 0.015 0.000 1.209 108 P CA 0.440 63.439 63.100 -0.169 0.000 0.763 108 P CB 0.800 32.314 31.700 -0.309 0.000 0.816 109 L N 2.377 123.631 121.223 0.052 0.000 2.791 109 L HA 0.165 4.505 4.340 0.001 0.000 0.239 109 L C 1.113 177.998 176.870 0.024 0.000 1.203 109 L CA 0.211 55.114 54.840 0.104 0.000 1.002 109 L CB -0.398 41.727 42.059 0.110 0.000 1.295 109 L HN 0.432 nan 8.230 nan 0.000 0.504 110 D N 0.178 120.530 120.400 -0.078 0.000 2.516 110 D HA 0.072 4.712 4.640 0.001 0.000 0.241 110 D C 0.557 176.633 176.300 -0.373 0.000 1.246 110 D CA -0.153 53.755 54.000 -0.154 0.000 0.808 110 D CB 0.329 41.092 40.800 -0.063 0.000 1.147 110 D HN 0.351 nan 8.370 nan 0.000 0.527 111 I N -1.430 118.893 120.570 -0.412 0.000 2.577 111 I HA 0.409 4.580 4.170 0.001 0.000 0.300 111 I C 0.510 176.219 176.117 -0.679 0.000 0.990 111 I CA -0.612 60.405 61.300 -0.472 0.000 1.283 111 I CB 1.308 39.056 38.000 -0.419 0.000 1.411 111 I HN -0.216 nan 8.210 nan 0.000 0.515 112 H N 1.973 120.989 119.070 -0.090 0.000 1.955 112 H HA 0.129 4.685 4.556 0.001 0.000 0.196 112 H C 0.173 175.563 175.328 0.103 0.000 0.891 112 H CA -0.152 55.948 56.048 0.086 0.000 1.001 112 H CB -0.367 29.445 29.762 0.082 0.000 1.195 112 H HN 0.710 nan 8.280 nan 0.000 0.384 113 N N 2.575 121.370 118.700 0.160 0.000 2.131 113 N HA -0.121 4.619 4.740 0.001 0.000 0.276 113 N C 1.405 177.009 175.510 0.156 0.000 1.295 113 N CA 0.317 53.441 53.050 0.122 0.000 0.818 113 N CB 0.725 39.247 38.487 0.058 0.000 1.049 113 N HN -0.053 nan 8.380 nan 0.000 0.484 114 V N 2.804 122.844 119.914 0.209 0.000 2.250 114 V HA -0.364 3.756 4.120 0.001 0.000 0.253 114 V C 2.326 178.525 176.094 0.176 0.000 1.065 114 V CA 1.928 64.373 62.300 0.241 0.000 1.039 114 V CB -0.677 31.260 31.823 0.190 0.000 0.647 114 V HN 0.753 nan 8.190 nan 0.000 0.446 115 Q N -0.619 119.244 119.800 0.105 0.000 2.152 115 Q HA -0.242 4.098 4.340 0.001 0.000 0.206 115 Q C 2.089 178.123 176.000 0.057 0.000 0.985 115 Q CA 1.906 57.751 55.803 0.071 0.000 0.863 115 Q CB -0.689 28.075 28.738 0.044 0.000 0.904 115 Q HN 0.683 nan 8.270 nan 0.000 0.422 116 D N -0.503 119.907 120.400 0.017 0.000 2.084 116 D HA -0.152 4.489 4.640 0.001 0.000 0.194 116 D C 1.897 178.185 176.300 -0.020 0.000 0.990 116 D CA 0.997 54.963 54.000 -0.056 0.000 0.826 116 D CB -0.161 40.539 40.800 -0.166 0.000 0.971 116 D HN 0.376 nan 8.370 nan 0.000 0.453 117 H N 0.112 119.247 119.070 0.109 0.000 2.319 117 H HA -0.098 4.458 4.556 0.001 0.000 0.299 117 H C 2.294 177.724 175.328 0.171 0.000 1.092 117 H CA 0.562 56.731 56.048 0.202 0.000 1.302 117 H CB -0.473 29.429 29.762 0.233 0.000 1.373 117 H HN 0.084 nan 8.280 nan 0.000 0.497 118 L N 1.476 122.849 121.223 0.250 0.000 1.997 118 L HA -0.220 4.121 4.340 0.001 0.000 0.216 118 L C 2.374 179.317 176.870 0.122 0.000 1.074 118 L CA 1.759 56.689 54.840 0.150 0.000 0.763 118 L CB -0.571 41.548 42.059 0.100 0.000 0.890 118 L HN 0.146 nan 8.230 nan 0.000 0.434 119 K N -1.155 119.304 120.400 0.098 0.000 2.026 119 K HA -0.224 4.097 4.320 0.001 0.000 0.208 119 K C 2.070 178.724 176.600 0.090 0.000 1.048 119 K CA 1.503 57.833 56.287 0.072 0.000 0.929 119 K CB -0.150 32.372 32.500 0.037 0.000 0.713 119 K HN 0.170 nan 8.250 nan 0.000 0.439 120 E N 1.175 121.433 120.200 0.097 0.000 2.085 120 E HA -0.142 4.209 4.350 0.001 0.000 0.194 120 E C 1.841 178.590 176.600 0.248 0.000 0.994 120 E CA 1.089 57.550 56.400 0.102 0.000 0.801 120 E CB -0.109 29.574 29.700 -0.030 0.000 0.743 120 E HN 0.170 nan 8.360 nan 0.000 0.453 121 L N -0.299 121.124 121.223 0.334 0.000 2.017 121 L HA -0.174 4.167 4.340 0.001 0.000 0.208 121 L C 2.493 179.536 176.870 0.288 0.000 1.073 121 L CA 1.096 56.152 54.840 0.358 0.000 0.745 121 L CB -0.615 41.596 42.059 0.252 0.000 0.894 121 L HN 0.207 nan 8.230 nan 0.000 0.432 122 A N 0.043 122.960 122.820 0.161 0.000 1.917 122 A HA -0.292 4.029 4.320 0.001 0.000 0.219 122 A C 1.933 179.609 177.584 0.153 0.000 1.182 122 A CA 2.320 54.430 52.037 0.120 0.000 0.633 122 A CB -0.645 18.405 19.000 0.083 0.000 0.819 122 A HN 0.388 nan 8.150 nan 0.000 0.448 123 D N -0.625 119.857 120.400 0.136 0.000 2.084 123 D HA -0.133 4.507 4.640 0.001 0.000 0.194 123 D C 2.240 178.610 176.300 0.117 0.000 0.990 123 D CA 1.185 55.249 54.000 0.106 0.000 0.826 123 D CB -0.336 40.511 40.800 0.078 0.000 0.971 123 D HN 0.271 nan 8.370 nan 0.000 0.453 124 R N 0.047 120.641 120.500 0.155 0.000 2.091 124 R HA -0.151 4.190 4.340 0.001 0.000 0.238 124 R C 2.410 178.741 176.300 0.051 0.000 1.136 124 R CA 0.832 56.997 56.100 0.108 0.000 0.959 124 R CB -1.239 29.150 30.300 0.149 0.000 0.856 124 R HN 0.390 nan 8.270 nan 0.000 0.437 125 Y N 1.128 121.426 120.300 -0.002 0.000 2.181 125 Y HA -0.146 4.405 4.550 0.001 0.000 0.288 125 Y C 2.602 178.471 175.900 -0.051 0.000 1.146 125 Y CA 1.383 59.455 58.100 -0.048 0.000 1.164 125 Y CB -0.591 37.848 38.460 -0.036 0.000 0.982 125 Y HN 0.132 nan 8.280 nan 0.000 0.515 126 A N 0.130 123.032 122.820 0.137 0.000 1.908 126 A HA -0.200 4.120 4.320 0.001 0.000 0.218 126 A C 2.263 179.860 177.584 0.021 0.000 1.181 126 A CA 1.895 53.974 52.037 0.069 0.000 0.627 126 A CB -1.067 17.975 19.000 0.069 0.000 0.818 126 A HN 0.493 nan 8.150 nan 0.000 0.445 127 I N -0.480 120.096 120.570 0.010 0.000 2.142 127 I HA -0.232 3.938 4.170 0.001 0.000 0.240 127 I C 2.370 178.462 176.117 -0.041 0.000 1.078 127 I CA 1.451 62.745 61.300 -0.010 0.000 1.343 127 I CB -0.410 37.585 38.000 -0.008 0.000 1.046 127 I HN 0.180 nan 8.210 nan 0.000 0.405 128 V N 1.001 120.856 119.914 -0.098 0.000 2.307 128 V HA -0.257 3.864 4.120 0.001 0.000 0.245 128 V C 2.731 178.751 176.094 -0.123 0.000 1.045 128 V CA 1.841 64.046 62.300 -0.160 0.000 1.024 128 V CB -1.161 30.435 31.823 -0.378 0.000 0.651 128 V HN 0.479 nan 8.190 nan 0.000 0.449 129 A N 0.708 123.460 122.820 -0.113 0.000 1.873 129 A HA -0.331 3.990 4.320 0.001 0.000 0.218 129 A C 2.074 179.635 177.584 -0.038 0.000 1.193 129 A CA 2.665 54.659 52.037 -0.071 0.000 0.629 129 A CB -1.015 17.971 19.000 -0.022 0.000 0.826 129 A HN 0.701 nan 8.150 nan 0.000 0.447 130 N N -0.672 118.015 118.700 -0.022 0.000 2.058 130 N HA -0.183 4.557 4.740 0.001 0.000 0.191 130 N C 1.696 177.200 175.510 -0.010 0.000 1.037 130 N CA 1.132 54.175 53.050 -0.012 0.000 0.848 130 N CB -0.241 38.243 38.487 -0.004 0.000 1.021 130 N HN 0.569 nan 8.380 nan 0.000 0.422 131 D N 1.140 121.536 120.400 -0.007 0.000 2.106 131 D HA -0.143 4.497 4.640 0.001 0.000 0.191 131 D C 1.933 178.241 176.300 0.013 0.000 0.997 131 D CA 0.745 54.748 54.000 0.004 0.000 0.834 131 D CB -0.432 40.373 40.800 0.010 0.000 0.956 131 D HN 0.016 nan 8.370 nan 0.000 0.448 132 V N 0.616 120.547 119.914 0.028 0.000 2.407 132 V HA -0.190 3.931 4.120 0.001 0.000 0.248 132 V C 2.688 178.784 176.094 0.003 0.000 1.055 132 V CA 2.311 64.638 62.300 0.046 0.000 1.049 132 V CB -0.475 31.421 31.823 0.122 0.000 0.662 132 V HN 0.189 nan 8.190 nan 0.000 0.455 133 R N -0.450 120.043 120.500 -0.012 0.000 2.120 133 R HA -0.143 4.198 4.340 0.001 0.000 0.234 133 R C 2.275 178.562 176.300 -0.021 0.000 1.123 133 R CA 1.427 57.512 56.100 -0.026 0.000 0.975 133 R CB -0.073 30.208 30.300 -0.031 0.000 0.866 133 R HN 0.403 nan 8.270 nan 0.000 0.446 134 K N 0.051 120.443 120.400 -0.014 0.000 2.044 134 K HA 0.034 4.354 4.320 0.001 0.000 0.204 134 K C 2.041 178.633 176.600 -0.013 0.000 1.049 134 K CA 1.181 57.461 56.287 -0.012 0.000 0.945 134 K CB -0.561 31.934 32.500 -0.008 0.000 0.724 134 K HN 0.207 nan 8.250 nan 0.000 0.440 135 A N 2.007 124.822 122.820 -0.009 0.000 2.042 135 A HA -0.190 4.131 4.320 0.001 0.000 0.222 135 A C 2.239 179.810 177.584 -0.021 0.000 1.167 135 A CA 1.363 53.392 52.037 -0.012 0.000 0.649 135 A CB -0.868 18.128 19.000 -0.007 0.000 0.809 135 A HN 0.247 nan 8.150 nan 0.000 0.457 136 I N -0.606 119.950 120.570 -0.025 0.000 2.127 136 I HA -0.226 3.944 4.170 0.001 0.000 0.241 136 I C 2.640 178.741 176.117 -0.026 0.000 1.075 136 I CA 1.419 62.700 61.300 -0.030 0.000 1.334 136 I CB -0.759 37.221 38.000 -0.034 0.000 1.040 136 I HN 0.396 nan 8.210 nan 0.000 0.405 137 G N -0.367 108.420 108.800 -0.022 0.000 2.598 137 G HA2 -0.195 3.766 3.960 0.001 0.000 0.215 137 G HA3 -0.195 3.766 3.960 0.001 0.000 0.215 137 G C 1.504 176.394 174.900 -0.017 0.000 1.131 137 G CA 0.264 45.352 45.100 -0.019 0.000 0.785 137 G HN 0.456 nan 8.290 nan 0.000 0.539 138 E N 0.078 120.268 120.200 -0.017 0.000 2.385 138 E HA 0.301 4.652 4.350 0.001 0.000 0.194 138 E C 1.259 177.850 176.600 -0.017 0.000 1.013 138 E CA -0.105 56.286 56.400 -0.015 0.000 0.866 138 E CB 0.082 29.774 29.700 -0.013 0.000 0.832 138 E HN 0.287 nan 8.360 nan 0.000 0.500 139 A N 1.263 124.071 122.820 -0.020 0.000 2.354 139 A HA 0.154 4.475 4.320 0.001 0.000 0.281 139 A C 0.481 178.053 177.584 -0.021 0.000 1.174 139 A CA -0.276 51.747 52.037 -0.023 0.000 0.828 139 A CB 0.513 19.495 19.000 -0.029 0.000 1.099 139 A HN 0.137 nan 8.150 nan 0.000 0.516 140 K N 1.223 121.612 120.400 -0.019 0.000 2.243 140 K HA -0.031 4.290 4.320 0.001 0.000 0.201 140 K C 0.000 176.589 176.600 -0.018 0.000 1.051 140 K CA 0.529 56.806 56.287 -0.017 0.000 0.970 140 K CB 0.138 32.629 32.500 -0.014 0.000 0.755 140 K HN 0.786 nan 8.250 nan 0.000 0.465 141 D N 1.711 122.099 120.400 -0.021 0.000 2.339 141 D HA -0.029 4.612 4.640 0.001 0.000 0.256 141 D C 0.442 176.728 176.300 -0.024 0.000 1.214 141 D CA 0.036 54.023 54.000 -0.022 0.000 0.877 141 D CB 0.690 41.475 40.800 -0.025 0.000 1.111 141 D HN -0.006 nan 8.370 nan 0.000 0.478 142 D N 3.450 123.837 120.400 -0.021 0.000 2.127 142 D HA -0.220 4.420 4.640 0.001 0.000 0.190 142 D C 1.027 177.313 176.300 -0.024 0.000 1.000 142 D CA 1.293 55.280 54.000 -0.021 0.000 0.839 142 D CB 0.060 40.849 40.800 -0.019 0.000 0.955 142 D HN 0.563 nan 8.370 nan 0.000 0.446 143 D N 0.210 120.596 120.400 -0.024 0.000 2.126 143 D HA -0.133 4.507 4.640 0.001 0.000 0.190 143 D C 2.129 178.411 176.300 -0.030 0.000 1.001 143 D CA 1.589 55.573 54.000 -0.025 0.000 0.841 143 D CB -0.778 40.006 40.800 -0.026 0.000 0.949 143 D HN 0.192 nan 8.370 nan 0.000 0.446 144 T N 0.636 115.169 114.554 -0.034 0.000 2.759 144 T HA -0.148 4.203 4.350 0.001 0.000 0.269 144 T C 1.986 176.660 174.700 -0.044 0.000 1.042 144 T CA 1.610 63.685 62.100 -0.042 0.000 1.140 144 T CB -0.371 68.472 68.868 -0.041 0.000 0.864 144 T HN 0.245 nan 8.240 nan 0.000 0.455 145 A N 1.486 124.284 122.820 -0.037 0.000 1.902 145 A HA -0.169 4.151 4.320 0.001 0.000 0.217 145 A C 2.095 179.655 177.584 -0.039 0.000 1.181 145 A CA 2.120 54.135 52.037 -0.037 0.000 0.623 145 A CB -0.876 18.106 19.000 -0.030 0.000 0.818 145 A HN 0.523 nan 8.150 nan 0.000 0.443 146 D N -0.230 120.150 120.400 -0.033 0.000 2.097 146 D HA -0.134 4.507 4.640 0.001 0.000 0.195 146 D C 1.763 178.043 176.300 -0.032 0.000 0.989 146 D CA 1.513 55.496 54.000 -0.029 0.000 0.827 146 D CB -0.216 40.571 40.800 -0.022 0.000 0.966 146 D HN 0.474 nan 8.370 nan 0.000 0.456 147 I N 0.117 120.666 120.570 -0.035 0.000 2.151 147 I HA -0.296 3.874 4.170 0.001 0.000 0.243 147 I C 2.304 178.379 176.117 -0.071 0.000 1.080 147 I CA 0.898 62.176 61.300 -0.037 0.000 1.339 147 I CB -0.306 37.663 38.000 -0.051 0.000 1.039 147 I HN 0.168 nan 8.210 nan 0.000 0.409 148 L N -0.235 120.937 121.223 -0.085 0.000 2.093 148 L HA -0.164 4.176 4.340 0.001 0.000 0.208 148 L C 2.604 179.415 176.870 -0.098 0.000 1.085 148 L CA 1.336 56.113 54.840 -0.104 0.000 0.755 148 L CB -0.884 41.129 42.059 -0.077 0.000 0.904 148 L HN 0.257 nan 8.230 nan 0.000 0.435 149 T N 0.018 114.527 114.554 -0.074 0.000 2.708 149 T HA -0.160 4.191 4.350 0.001 0.000 0.266 149 T C 2.069 176.716 174.700 -0.088 0.000 1.037 149 T CA 1.349 63.407 62.100 -0.070 0.000 1.146 149 T CB -0.271 68.567 68.868 -0.049 0.000 0.865 149 T HN 0.429 nan 8.240 nan 0.000 0.435 150 A N 1.486 124.266 122.820 -0.068 0.000 1.940 150 A HA 0.113 4.434 4.320 0.001 0.000 0.219 150 A C 2.627 180.100 177.584 -0.185 0.000 1.176 150 A CA 1.921 53.937 52.037 -0.036 0.000 0.631 150 A CB -1.102 17.936 19.000 0.064 0.000 0.814 150 A HN 0.515 nan 8.150 nan 0.000 0.446 151 A N -0.863 121.726 122.820 -0.385 0.000 1.873 151 A HA -0.090 4.231 4.320 0.001 0.000 0.215 151 A C 2.505 179.842 177.584 -0.413 0.000 1.186 151 A CA 2.170 53.709 52.037 -0.830 0.000 0.616 151 A CB -1.060 17.643 19.000 -0.496 0.000 0.823 151 A HN 0.596 nan 8.150 nan 0.000 0.442 152 S N -0.682 114.891 115.700 -0.211 0.000 2.359 152 S HA -0.242 4.228 4.470 0.001 0.000 0.224 152 S C 2.196 176.680 174.600 -0.192 0.000 1.035 152 S CA 1.789 59.899 58.200 -0.150 0.000 1.018 152 S CB -0.387 62.756 63.200 -0.094 0.000 0.876 152 S HN 0.554 nan 8.310 nan 0.000 0.448 153 R N 0.598 120.993 120.500 -0.175 0.000 2.133 153 R HA -0.131 4.209 4.340 0.001 0.000 0.247 153 R C 1.777 177.934 176.300 -0.238 0.000 1.151 153 R CA 2.147 58.152 56.100 -0.159 0.000 0.971 153 R CB -0.388 29.848 30.300 -0.106 0.000 0.866 153 R HN 0.403 nan 8.270 nan 0.000 0.447 154 D N -0.523 119.674 120.400 -0.338 0.000 2.137 154 D HA -0.075 4.565 4.640 0.001 0.000 0.202 154 D C 1.783 177.443 176.300 -1.065 0.000 0.970 154 D CA 0.850 54.469 54.000 -0.636 0.000 0.837 154 D CB -0.011 40.509 40.800 -0.467 0.000 0.981 154 D HN 0.143 nan 8.370 nan 0.000 0.475 155 L N 0.815 121.642 121.223 -0.662 0.000 2.083 155 L HA -0.149 4.192 4.340 0.001 0.000 0.209 155 L C 1.719 178.445 176.870 -0.241 0.000 1.083 155 L CA 1.250 55.822 54.840 -0.447 0.000 0.752 155 L CB -0.185 41.726 42.059 -0.246 0.000 0.899 155 L HN -0.094 nan 8.230 nan 0.000 0.433 156 D N -0.676 119.606 120.400 -0.197 0.000 2.219 156 D HA -0.194 4.446 4.640 0.001 0.000 0.205 156 D C 2.119 178.404 176.300 -0.024 0.000 0.970 156 D CA 0.866 54.817 54.000 -0.082 0.000 0.851 156 D CB -0.001 40.748 40.800 -0.085 0.000 0.943 156 D HN 0.275 nan 8.370 nan 0.000 0.488 157 K N -0.126 120.199 120.400 -0.124 0.000 2.062 157 K HA -0.057 4.263 4.320 0.001 0.000 0.205 157 K C 2.074 178.672 176.600 -0.003 0.000 1.051 157 K CA 0.643 56.926 56.287 -0.006 0.000 0.941 157 K CB -0.183 32.229 32.500 -0.147 0.000 0.719 157 K HN 0.139 nan 8.250 nan 0.000 0.440 158 F N 0.887 120.642 119.950 -0.325 0.000 2.102 158 F HA -0.243 4.284 4.527 0.001 0.000 0.298 158 F C 2.351 177.901 175.800 -0.417 0.000 1.105 158 F CA 0.040 57.624 58.000 -0.694 0.000 1.239 158 F CB -0.291 38.132 39.000 -0.962 0.000 0.991 158 F HN 0.105 nan 8.300 nan 0.000 0.474 159 L N 0.566 121.794 121.223 0.009 0.000 1.990 159 L HA -0.267 4.073 4.340 0.001 0.000 0.213 159 L C 2.175 179.132 176.870 0.146 0.000 1.072 159 L CA 1.954 56.823 54.840 0.048 0.000 0.755 159 L CB -1.259 40.860 42.059 0.101 0.000 0.889 159 L HN 0.378 nan 8.230 nan 0.000 0.432 160 W N -0.075 121.244 121.300 0.031 0.000 2.335 160 W HA -0.263 4.397 4.660 0.001 0.000 0.311 160 W C 2.314 178.988 176.519 0.259 0.000 1.213 160 W CA 1.910 59.319 57.345 0.107 0.000 1.274 160 W CB -1.018 28.489 29.460 0.078 0.000 1.148 160 W HN 0.228 nan 8.180 nan 0.000 0.498 161 F N 0.202 119.995 119.950 -0.261 0.000 2.102 161 F HA -0.256 4.271 4.527 0.000 0.000 0.298 161 F C 2.411 178.106 175.800 -0.175 0.000 1.105 161 F CA 1.428 59.203 58.000 -0.374 0.000 1.239 161 F CB -0.471 38.487 39.000 -0.070 0.000 0.991 161 F HN -0.189 nan 8.300 nan 0.000 0.474 162 I N 0.208 120.838 120.570 0.099 0.000 2.099 162 I HA -0.318 3.853 4.170 0.001 0.000 0.239 162 I C 2.247 178.372 176.117 0.014 0.000 1.066 162 I CA 1.564 62.875 61.300 0.019 0.000 1.324 162 I CB -0.667 37.276 38.000 -0.095 0.000 1.037 162 I HN 0.153 nan 8.210 nan 0.000 0.401 163 E N 0.627 120.854 120.200 0.046 0.000 2.097 163 E HA -0.218 4.133 4.350 0.001 0.000 0.196 163 E C 2.231 178.863 176.600 0.053 0.000 1.000 163 E CA 1.722 58.164 56.400 0.070 0.000 0.804 163 E CB -0.135 29.641 29.700 0.127 0.000 0.740 163 E HN 0.378 nan 8.360 nan 0.000 0.454 164 S N 0.614 116.325 115.700 0.018 0.000 2.507 164 S HA -0.069 4.402 4.470 0.001 0.000 0.235 164 S C 1.259 175.826 174.600 -0.056 0.000 0.988 164 S CA 0.687 58.877 58.200 -0.017 0.000 0.944 164 S CB -0.155 62.970 63.200 -0.124 0.000 0.762 164 S HN 0.267 nan 8.310 nan 0.000 0.526 165 N N 0.289 118.951 118.700 -0.064 0.000 2.353 165 N HA 0.246 4.986 4.740 0.001 0.000 0.185 165 N C -0.171 175.330 175.510 -0.015 0.000 1.098 165 N CA 0.093 53.105 53.050 -0.062 0.000 0.872 165 N CB 0.221 38.660 38.487 -0.079 0.000 0.970 165 N HN 0.335 nan 8.380 nan 0.000 0.467 166 I N 1.666 122.240 120.570 0.007 0.000 2.471 166 I HA 0.010 4.181 4.170 0.001 0.000 0.286 166 I C 0.699 176.829 176.117 0.021 0.000 1.079 166 I CA -0.093 61.221 61.300 0.023 0.000 1.398 166 I CB 0.689 38.710 38.000 0.035 0.000 1.403 166 I HN 0.144 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.212 120.200 0.020 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.411 56.400 0.018 0.000 0.976 167 E CB 0.000 29.710 29.700 0.017 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440