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 2bjy_1_C DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIGWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.123 176.094 0.049 0.000 1.182 7 V CA 0.000 62.333 62.300 0.055 0.000 1.235 7 V CB 0.000 31.876 31.823 0.089 0.000 1.184 8 D N 1.291 121.725 120.400 0.056 0.000 2.487 8 D HA 0.518 5.159 4.640 0.001 0.000 0.262 8 D C 1.033 177.378 176.300 0.076 0.000 1.130 8 D CA 0.345 54.370 54.000 0.042 0.000 1.038 8 D CB 1.171 41.987 40.800 0.027 0.000 1.142 8 D HN 0.535 nan 8.370 nan 0.000 0.575 9 T N -0.195 114.390 114.554 0.051 0.000 2.684 9 T HA -0.164 4.187 4.350 0.001 0.000 0.267 9 T C 1.591 176.361 174.700 0.116 0.000 1.036 9 T CA 1.781 63.928 62.100 0.078 0.000 1.148 9 T CB -0.244 68.638 68.868 0.024 0.000 0.863 9 T HN 0.417 nan 8.240 nan 0.000 0.436 10 K N 0.988 121.423 120.400 0.058 0.000 2.009 10 K HA -0.137 4.184 4.320 0.001 0.000 0.210 10 K C 2.463 179.078 176.600 0.024 0.000 1.049 10 K CA 1.612 57.913 56.287 0.023 0.000 0.929 10 K CB -0.166 32.330 32.500 -0.006 0.000 0.714 10 K HN 0.425 nan 8.250 nan 0.000 0.440 11 E N 0.027 120.262 120.200 0.058 0.000 2.110 11 E HA -0.178 4.173 4.350 0.001 0.000 0.193 11 E C 1.762 178.436 176.600 0.124 0.000 0.988 11 E CA 0.975 57.423 56.400 0.081 0.000 0.804 11 E CB -0.132 29.625 29.700 0.095 0.000 0.745 11 E HN 0.237 nan 8.360 nan 0.000 0.458 12 F N 0.960 120.929 119.950 0.032 0.000 2.075 12 F HA -0.201 4.327 4.527 0.001 0.000 0.297 12 F C 1.783 177.626 175.800 0.071 0.000 1.113 12 F CA 1.000 59.024 58.000 0.040 0.000 1.218 12 F CB -0.111 38.882 39.000 -0.011 0.000 0.984 12 F HN -0.039 nan 8.300 nan 0.000 0.472 13 L N 0.966 122.204 121.223 0.025 0.000 2.042 13 L HA -0.252 4.089 4.340 0.001 0.000 0.210 13 L C 2.216 179.022 176.870 -0.106 0.000 1.076 13 L CA 1.598 56.399 54.840 -0.064 0.000 0.749 13 L CB -1.817 40.270 42.059 0.045 0.000 0.893 13 L HN 0.242 nan 8.230 nan 0.000 0.432 14 N N -1.460 117.191 118.700 -0.082 0.000 2.188 14 N HA -0.216 4.525 4.740 0.001 0.000 0.184 14 N C 2.021 177.630 175.510 0.165 0.000 1.018 14 N CA 0.966 53.940 53.050 -0.128 0.000 0.858 14 N CB -0.166 38.039 38.487 -0.469 0.000 0.989 14 N HN 0.467 nan 8.380 nan 0.000 0.426 15 H N 0.066 119.163 119.070 0.045 0.000 2.389 15 H HA -0.016 4.541 4.556 0.001 0.000 0.299 15 H C 1.091 176.371 175.328 -0.080 0.000 1.081 15 H CA 1.169 57.246 56.048 0.049 0.000 1.345 15 H CB 0.493 30.217 29.762 -0.063 0.000 1.393 15 H HN 0.204 nan 8.280 nan 0.000 0.520 16 Q N 0.449 120.132 119.800 -0.196 0.000 2.119 16 Q HA -0.066 4.274 4.340 0.001 0.000 0.201 16 Q C 2.777 178.714 176.000 -0.105 0.000 0.972 16 Q CA 0.764 56.459 55.803 -0.179 0.000 0.847 16 Q CB -0.618 27.971 28.738 -0.248 0.000 0.903 16 Q HN 0.333 nan 8.270 nan 0.000 0.433 17 V N 1.524 121.396 119.914 -0.068 0.000 2.282 17 V HA -0.325 3.796 4.120 0.001 0.000 0.249 17 V C 2.379 178.326 176.094 -0.244 0.000 1.057 17 V CA 2.008 64.257 62.300 -0.086 0.000 1.032 17 V CB -1.264 30.584 31.823 0.041 0.000 0.645 17 V HN 0.357 nan 8.190 nan 0.000 0.447 18 A N 0.291 123.080 122.820 -0.051 0.000 1.851 18 A HA -0.282 4.039 4.320 0.001 0.000 0.216 18 A C 2.087 179.523 177.584 -0.246 0.000 1.195 18 A CA 2.330 54.315 52.037 -0.087 0.000 0.622 18 A CB -0.890 18.119 19.000 0.015 0.000 0.831 18 A HN 0.574 nan 8.150 nan 0.000 0.444 19 N N -0.107 118.438 118.700 -0.259 0.000 2.037 19 N HA -0.153 4.587 4.740 0.001 0.000 0.196 19 N C 1.484 176.910 175.510 -0.141 0.000 1.034 19 N CA 1.520 54.443 53.050 -0.212 0.000 0.861 19 N CB -0.569 37.803 38.487 -0.193 0.000 1.039 19 N HN 0.282 nan 8.380 nan 0.000 0.427 20 L N 1.701 122.850 121.223 -0.123 0.000 2.079 20 L HA -0.083 4.258 4.340 0.001 0.000 0.210 20 L C 1.858 178.627 176.870 -0.168 0.000 1.081 20 L CA 1.369 56.173 54.840 -0.060 0.000 0.752 20 L CB -1.304 40.737 42.059 -0.029 0.000 0.896 20 L HN 0.293 nan 8.230 nan 0.000 0.433 21 N N -0.582 117.902 118.700 -0.360 0.000 2.188 21 N HA -0.121 4.620 4.740 0.001 0.000 0.184 21 N C 1.865 177.249 175.510 -0.210 0.000 1.018 21 N CA 1.264 54.051 53.050 -0.437 0.000 0.858 21 N CB 0.156 38.003 38.487 -1.067 0.000 0.989 21 N HN 0.194 nan 8.380 nan 0.000 0.426 22 V N 1.176 121.004 119.914 -0.143 0.000 2.307 22 V HA -0.185 3.935 4.120 0.001 0.000 0.245 22 V C 2.074 178.155 176.094 -0.021 0.000 1.045 22 V CA 1.182 63.454 62.300 -0.047 0.000 1.024 22 V CB -0.680 31.122 31.823 -0.035 0.000 0.651 22 V HN 0.136 nan 8.190 nan 0.000 0.449 23 F N 1.486 121.296 119.950 -0.234 0.000 2.069 23 F HA -0.228 4.299 4.527 0.001 0.000 0.298 23 F C 2.562 178.173 175.800 -0.316 0.000 1.113 23 F CA 2.297 60.117 58.000 -0.301 0.000 1.214 23 F CB -1.045 37.723 39.000 -0.385 0.000 0.978 23 F HN 0.096 nan 8.300 nan 0.000 0.474 24 T N 0.060 114.397 114.554 -0.361 0.000 2.653 24 T HA -0.200 4.151 4.350 0.001 0.000 0.268 24 T C 2.187 176.688 174.700 -0.332 0.000 1.035 24 T CA 2.004 63.796 62.100 -0.514 0.000 1.154 24 T CB -0.610 67.922 68.868 -0.560 0.000 0.862 24 T HN 0.120 nan 8.240 nan 0.000 0.441 25 V N 1.090 120.894 119.914 -0.184 0.000 2.453 25 V HA -0.072 4.049 4.120 0.001 0.000 0.247 25 V C 2.443 178.437 176.094 -0.167 0.000 1.048 25 V CA 1.461 63.703 62.300 -0.098 0.000 1.049 25 V CB -0.461 31.369 31.823 0.011 0.000 0.672 25 V HN 0.432 nan 8.190 nan 0.000 0.457 26 K N 0.086 120.385 120.400 -0.168 0.000 2.097 26 K HA -0.134 4.187 4.320 0.001 0.000 0.206 26 K C 2.089 178.519 176.600 -0.283 0.000 1.049 26 K CA 1.472 57.667 56.287 -0.153 0.000 0.933 26 K CB -0.189 32.275 32.500 -0.061 0.000 0.717 26 K HN 0.418 nan 8.250 nan 0.000 0.442 27 I N 0.064 120.354 120.570 -0.468 0.000 2.226 27 I HA -0.303 3.868 4.170 0.001 0.000 0.245 27 I C 2.114 177.971 176.117 -0.433 0.000 1.100 27 I CA 1.508 62.492 61.300 -0.527 0.000 1.374 27 I CB -0.328 37.263 38.000 -0.682 0.000 1.057 27 I HN 0.327 nan 8.210 nan 0.000 0.413 28 H N -0.309 118.410 119.070 -0.585 0.000 2.353 28 H HA -0.225 4.331 4.556 0.001 0.000 0.300 28 H C 2.338 176.966 175.328 -1.167 0.000 1.090 28 H CA 1.273 56.636 56.048 -1.141 0.000 1.327 28 H CB 0.102 28.943 29.762 -1.535 0.000 1.383 28 H HN 0.370 nan 8.280 nan 0.000 0.508 29 Q N 0.961 120.482 119.800 -0.465 0.000 2.030 29 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 29 Q C 2.232 178.213 176.000 -0.031 0.000 0.986 29 Q CA 1.841 57.604 55.803 -0.067 0.000 0.843 29 Q CB -0.050 28.731 28.738 0.071 0.000 0.904 29 Q HN 0.497 nan 8.270 nan 0.000 0.420 30 I N 0.234 120.725 120.570 -0.132 0.000 2.127 30 I HA -0.249 3.922 4.170 0.001 0.000 0.241 30 I C 2.396 178.427 176.117 -0.143 0.000 1.075 30 I CA 1.308 62.541 61.300 -0.112 0.000 1.334 30 I CB -0.724 37.173 38.000 -0.170 0.000 1.040 30 I HN 0.405 nan 8.210 nan 0.000 0.405 31 G N 0.182 108.828 108.800 -0.257 0.000 2.418 31 G HA2 -0.221 3.739 3.960 0.001 0.000 0.217 31 G HA3 -0.221 3.739 3.960 0.001 0.000 0.217 31 G C 1.273 176.105 174.900 -0.113 0.000 1.158 31 G CA 0.408 45.350 45.100 -0.263 0.000 0.771 31 G HN 0.301 nan 8.290 nan 0.000 0.545 32 W N -0.191 120.986 121.300 -0.205 0.000 2.409 32 W HA 0.171 4.832 4.660 0.001 0.000 0.299 32 W C 2.043 178.328 176.519 -0.390 0.000 1.203 32 W CA 0.250 57.397 57.345 -0.330 0.000 1.298 32 W CB -1.077 28.086 29.460 -0.495 0.000 1.127 32 W HN 0.316 nan 8.180 nan 0.000 0.528 33 Y N 0.287 120.567 120.300 -0.034 0.000 2.500 33 Y HA 0.078 4.629 4.550 0.001 0.000 0.270 33 Y C 1.595 177.416 175.900 -0.131 0.000 1.134 33 Y CA -0.218 57.713 58.100 -0.283 0.000 1.293 33 Y CB -0.370 37.500 38.460 -0.983 0.000 1.063 33 Y HN -0.262 nan 8.280 nan 0.000 0.534 34 M N 0.777 120.446 119.600 0.115 0.000 2.251 34 M HA 0.210 4.691 4.480 0.001 0.000 0.343 34 M C -0.538 175.931 176.300 0.281 0.000 1.245 34 M CA 1.054 56.451 55.300 0.163 0.000 1.061 34 M CB 0.569 33.208 32.600 0.066 0.000 1.723 34 M HN 0.036 nan 8.290 nan 0.000 0.449 35 R N 1.699 122.333 120.500 0.223 0.000 2.808 35 R HA 0.900 5.240 4.340 0.001 0.000 0.272 35 R C -0.499 175.914 176.300 0.187 0.000 0.995 35 R CA -0.272 55.934 56.100 0.175 0.000 0.917 35 R CB 2.465 32.831 30.300 0.109 0.000 1.217 35 R HN 1.121 nan 8.270 nan 0.000 0.471 36 G N 0.245 109.147 108.800 0.170 0.000 2.408 36 G HA2 -0.183 3.778 3.960 0.001 0.000 0.682 36 G HA3 -0.183 3.778 3.960 0.001 0.000 0.682 36 G C 0.355 175.418 174.900 0.271 0.000 1.303 36 G CA -0.206 45.039 45.100 0.242 0.000 0.966 36 G HN 0.886 nan 8.290 nan 0.000 0.560 37 H N -0.070 119.085 119.070 0.141 0.000 2.460 37 H HA -0.080 4.477 4.556 0.001 0.000 0.297 37 H C 1.612 177.073 175.328 0.221 0.000 1.103 37 H CA 1.878 58.026 56.048 0.165 0.000 1.292 37 H CB -0.346 29.488 29.762 0.121 0.000 1.376 37 H HN 0.507 nan 8.280 nan 0.000 0.531 38 N N -0.042 118.625 118.700 -0.057 0.000 2.322 38 N HA 0.068 4.808 4.740 0.001 0.000 0.194 38 N C 1.017 176.568 175.510 0.069 0.000 1.126 38 N CA -0.048 53.020 53.050 0.029 0.000 0.845 38 N CB -0.175 38.364 38.487 0.087 0.000 0.976 38 N HN 0.123 nan 8.380 nan 0.000 0.475 39 F N 0.998 120.914 119.950 -0.056 0.000 2.087 39 F HA -0.282 4.246 4.527 0.002 0.000 0.299 39 F C 1.274 176.930 175.800 -0.240 0.000 1.100 39 F CA 1.765 59.640 58.000 -0.209 0.000 1.226 39 F CB -0.173 38.582 39.000 -0.408 0.000 0.983 39 F HN -0.012 nan 8.300 nan 0.000 0.479 40 F N -0.704 119.294 119.950 0.080 0.000 2.128 40 F HA -0.109 4.419 4.527 0.001 0.000 0.295 40 F C 2.848 178.582 175.800 -0.109 0.000 1.100 40 F CA 1.642 59.630 58.000 -0.019 0.000 1.260 40 F CB -1.429 37.641 39.000 0.117 0.000 1.009 40 F HN -0.031 nan 8.300 nan 0.000 0.476 41 T N 0.140 114.770 114.554 0.127 0.000 2.652 41 T HA -0.179 4.171 4.350 0.001 0.000 0.267 41 T C 1.991 176.633 174.700 -0.098 0.000 1.039 41 T CA 1.440 63.551 62.100 0.018 0.000 1.153 41 T CB -0.421 68.471 68.868 0.039 0.000 0.863 41 T HN 0.008 nan 8.240 nan 0.000 0.428 42 L N 1.023 122.152 121.223 -0.157 0.000 2.141 42 L HA 0.232 4.573 4.340 0.001 0.000 0.209 42 L C 2.774 179.495 176.870 -0.249 0.000 1.094 42 L CA 1.710 56.419 54.840 -0.218 0.000 0.763 42 L CB -1.292 40.633 42.059 -0.224 0.000 0.908 42 L HN 0.451 nan 8.230 nan 0.000 0.437 43 G N -1.429 107.146 108.800 -0.377 0.000 2.433 43 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 43 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 43 G C 1.551 176.311 174.900 -0.232 0.000 1.186 43 G CA 0.330 45.163 45.100 -0.446 0.000 0.779 43 G HN 0.272 nan 8.290 nan 0.000 0.543 44 E N 0.382 120.495 120.200 -0.145 0.000 2.110 44 E HA -0.092 4.259 4.350 0.001 0.000 0.193 44 E C 2.453 179.020 176.600 -0.055 0.000 0.988 44 E CA 0.909 57.269 56.400 -0.066 0.000 0.804 44 E CB -0.079 29.610 29.700 -0.019 0.000 0.745 44 E HN 0.284 nan 8.360 nan 0.000 0.458 45 K N -0.345 120.016 120.400 -0.065 0.000 2.155 45 K HA -0.001 4.320 4.320 0.001 0.000 0.203 45 K C 1.935 178.528 176.600 -0.011 0.000 1.052 45 K CA 0.661 56.943 56.287 -0.009 0.000 0.948 45 K CB 0.002 32.507 32.500 0.008 0.000 0.728 45 K HN 0.015 nan 8.250 nan 0.000 0.448 46 M N 0.957 120.497 119.600 -0.100 0.000 2.200 46 M HA -0.110 4.371 4.480 0.001 0.000 0.265 46 M C 1.194 177.425 176.300 -0.115 0.000 1.066 46 M CA 1.491 56.691 55.300 -0.167 0.000 1.127 46 M CB -0.800 31.658 32.600 -0.236 0.000 1.379 46 M HN 0.096 nan 8.290 nan 0.000 0.420 47 D N 0.891 121.242 120.400 -0.081 0.000 2.123 47 D HA -0.170 4.471 4.640 0.001 0.000 0.196 47 D C 1.551 177.863 176.300 0.021 0.000 0.992 47 D CA 1.252 55.236 54.000 -0.027 0.000 0.833 47 D CB -0.225 40.560 40.800 -0.026 0.000 0.954 47 D HN 0.319 nan 8.370 nan 0.000 0.455 48 D N 0.262 120.669 120.400 0.011 0.000 2.104 48 D HA -0.126 4.514 4.640 0.001 0.000 0.194 48 D C 2.229 178.549 176.300 0.035 0.000 0.994 48 D CA 0.391 54.412 54.000 0.035 0.000 0.830 48 D CB -0.309 40.522 40.800 0.052 0.000 0.959 48 D HN 0.129 nan 8.370 nan 0.000 0.452 49 L N -0.122 121.104 121.223 0.006 0.000 2.093 49 L HA -0.145 4.196 4.340 0.001 0.000 0.208 49 L C 2.239 179.099 176.870 -0.016 0.000 1.085 49 L CA 1.169 56.005 54.840 -0.007 0.000 0.755 49 L CB -0.609 41.342 42.059 -0.181 0.000 0.904 49 L HN 0.053 nan 8.230 nan 0.000 0.435 50 Y N -0.856 119.310 120.300 -0.224 0.000 2.145 50 Y HA -0.286 4.265 4.550 0.001 0.000 0.286 50 Y C 2.725 178.524 175.900 -0.169 0.000 1.145 50 Y CA 1.992 59.915 58.100 -0.295 0.000 1.148 50 Y CB -0.243 37.983 38.460 -0.390 0.000 0.981 50 Y HN 0.134 nan 8.280 nan 0.000 0.507 51 S N -0.054 115.676 115.700 0.050 0.000 2.353 51 S HA -0.246 4.225 4.470 0.001 0.000 0.222 51 S C 1.975 176.512 174.600 -0.103 0.000 1.035 51 S CA 1.536 59.733 58.200 -0.006 0.000 1.025 51 S CB -0.422 62.800 63.200 0.037 0.000 0.902 51 S HN 0.587 nan 8.310 nan 0.000 0.440 52 E N -0.289 119.850 120.200 -0.101 0.000 2.038 52 E HA -0.154 4.197 4.350 0.001 0.000 0.195 52 E C 1.680 178.041 176.600 -0.399 0.000 1.000 52 E CA 1.261 57.531 56.400 -0.217 0.000 0.803 52 E CB -0.149 29.429 29.700 -0.204 0.000 0.750 52 E HN 0.527 nan 8.360 nan 0.000 0.448 53 F N -0.034 119.761 119.950 -0.258 0.000 2.325 53 F HA 0.033 4.561 4.527 0.002 0.000 0.299 53 F C 2.292 177.889 175.800 -0.338 0.000 1.090 53 F CA 0.948 58.779 58.000 -0.281 0.000 1.392 53 F CB -0.429 38.436 39.000 -0.224 0.000 1.053 53 F HN 0.123 nan 8.300 nan 0.000 0.521 54 G N -0.373 108.253 108.800 -0.289 0.000 2.402 54 G HA2 -0.208 3.753 3.960 0.001 0.000 0.216 54 G HA3 -0.208 3.753 3.960 0.001 0.000 0.216 54 G C 1.540 176.314 174.900 -0.210 0.000 1.162 54 G CA 0.681 45.580 45.100 -0.336 0.000 0.777 54 G HN 0.314 nan 8.290 nan 0.000 0.539 55 E N -0.122 119.963 120.200 -0.192 0.000 2.072 55 E HA -0.089 4.262 4.350 0.001 0.000 0.191 55 E C 2.640 179.129 176.600 -0.185 0.000 0.985 55 E CA 0.719 57.033 56.400 -0.143 0.000 0.801 55 E CB -0.076 29.559 29.700 -0.109 0.000 0.750 55 E HN 0.461 nan 8.360 nan 0.000 0.452 56 Q N -0.031 119.542 119.800 -0.377 0.000 2.030 56 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 56 Q C 2.270 178.113 176.000 -0.261 0.000 0.986 56 Q CA 1.312 56.723 55.803 -0.652 0.000 0.843 56 Q CB -0.163 28.037 28.738 -0.897 0.000 0.904 56 Q HN 0.323 nan 8.270 nan 0.000 0.420 57 M N 0.858 120.353 119.600 -0.174 0.000 2.065 57 M HA -0.222 4.259 4.480 0.001 0.000 0.259 57 M C 1.426 177.694 176.300 -0.053 0.000 1.069 57 M CA 2.001 57.240 55.300 -0.101 0.000 1.110 57 M CB -0.631 31.879 32.600 -0.150 0.000 1.328 57 M HN 0.106 nan 8.290 nan 0.000 0.405 58 D N -0.062 120.304 120.400 -0.056 0.000 2.104 58 D HA -0.198 4.443 4.640 0.001 0.000 0.194 58 D C 1.761 178.079 176.300 0.030 0.000 0.994 58 D CA 1.872 55.864 54.000 -0.013 0.000 0.830 58 D CB 0.013 40.803 40.800 -0.017 0.000 0.959 58 D HN 0.541 nan 8.370 nan 0.000 0.452 59 E N -0.680 119.558 120.200 0.063 0.000 2.106 59 E HA -0.119 4.232 4.350 0.001 0.000 0.192 59 E C 2.268 178.965 176.600 0.161 0.000 0.984 59 E CA 0.612 57.099 56.400 0.146 0.000 0.806 59 E CB 0.153 30.026 29.700 0.287 0.000 0.750 59 E HN 0.170 nan 8.360 nan 0.000 0.458 60 V N 1.245 121.261 119.914 0.171 0.000 2.358 60 V HA -0.266 3.854 4.120 0.001 0.000 0.246 60 V C 2.292 178.423 176.094 0.062 0.000 1.047 60 V CA 1.850 64.235 62.300 0.142 0.000 1.035 60 V CB -0.627 31.274 31.823 0.129 0.000 0.658 60 V HN 0.325 nan 8.190 nan 0.000 0.452 61 A N -0.557 122.286 122.820 0.039 0.000 1.902 61 A HA -0.240 4.081 4.320 0.001 0.000 0.217 61 A C 2.185 179.783 177.584 0.023 0.000 1.181 61 A CA 1.869 53.920 52.037 0.023 0.000 0.623 61 A CB -0.469 18.547 19.000 0.027 0.000 0.818 61 A HN 0.609 nan 8.150 nan 0.000 0.443 62 E N -1.098 119.122 120.200 0.034 0.000 2.106 62 E HA -0.199 4.152 4.350 0.001 0.000 0.192 62 E C 2.304 178.919 176.600 0.024 0.000 0.984 62 E CA 1.093 57.511 56.400 0.029 0.000 0.806 62 E CB -0.095 29.625 29.700 0.035 0.000 0.750 62 E HN 0.414 nan 8.360 nan 0.000 0.458 63 R N 1.207 121.727 120.500 0.033 0.000 2.075 63 R HA -0.111 4.230 4.340 0.001 0.000 0.232 63 R C 2.174 178.481 176.300 0.012 0.000 1.126 63 R CA 0.804 56.917 56.100 0.022 0.000 0.963 63 R CB -0.730 29.586 30.300 0.027 0.000 0.858 63 R HN 0.165 nan 8.270 nan 0.000 0.435 64 L N -0.093 121.137 121.223 0.011 0.000 2.017 64 L HA -0.117 4.224 4.340 0.001 0.000 0.208 64 L C 1.701 178.563 176.870 -0.013 0.000 1.073 64 L CA 1.709 56.545 54.840 -0.007 0.000 0.745 64 L CB -0.679 41.364 42.059 -0.026 0.000 0.894 64 L HN 0.189 nan 8.230 nan 0.000 0.432 65 L N 0.099 121.318 121.223 -0.007 0.000 2.012 65 L HA -0.178 4.163 4.340 0.001 0.000 0.210 65 L C 2.789 179.657 176.870 -0.004 0.000 1.073 65 L CA 2.121 56.958 54.840 -0.006 0.000 0.748 65 L CB -2.176 39.884 42.059 0.002 0.000 0.891 65 L HN 0.452 nan 8.230 nan 0.000 0.431 66 A N 0.176 122.996 122.820 -0.000 0.000 2.024 66 A HA -0.170 4.151 4.320 0.001 0.000 0.220 66 A C 1.936 179.518 177.584 -0.004 0.000 1.164 66 A CA 1.663 53.699 52.037 -0.001 0.000 0.643 66 A CB -0.731 18.269 19.000 0.000 0.000 0.806 66 A HN 0.607 nan 8.150 nan 0.000 0.451 67 I N -5.015 115.552 120.570 -0.005 0.000 3.861 67 I HA 0.506 4.677 4.170 0.001 0.000 0.329 67 I C 1.081 177.193 176.117 -0.008 0.000 1.321 67 I CA 0.530 61.826 61.300 -0.006 0.000 1.126 67 I CB -0.155 37.842 38.000 -0.005 0.000 1.018 67 I HN 0.301 nan 8.210 nan 0.000 0.407 68 G N 0.994 109.788 108.800 -0.010 0.000 2.141 68 G HA2 -0.204 3.757 3.960 0.001 0.000 0.242 68 G HA3 -0.204 3.757 3.960 0.001 0.000 0.242 68 G C 0.519 175.408 174.900 -0.018 0.000 0.982 68 G CA -0.176 44.917 45.100 -0.011 0.000 0.662 68 G HN 0.852 nan 8.290 nan 0.000 0.527 69 G N -0.690 108.094 108.800 -0.026 0.000 2.580 69 G HA2 0.564 4.524 3.960 0.001 0.000 0.278 69 G HA3 0.564 4.524 3.960 0.001 0.000 0.278 69 G C -0.001 174.865 174.900 -0.057 0.000 1.212 69 G CA 0.482 45.554 45.100 -0.046 0.000 0.939 69 G HN 0.890 nan 8.290 nan 0.000 0.513 70 S N 2.117 117.761 115.700 -0.094 0.000 2.653 70 S HA 0.408 4.879 4.470 0.001 0.000 0.272 70 S C -2.531 171.961 174.600 -0.180 0.000 1.221 70 S CA -0.693 57.450 58.200 -0.096 0.000 1.149 70 S CB 1.869 65.027 63.200 -0.070 0.000 1.029 70 S HN 0.532 nan 8.310 nan 0.000 0.481 71 P HA 0.143 nan 4.420 nan 0.000 0.268 71 P C -0.434 176.824 177.300 -0.069 0.000 1.205 71 P CA -0.285 62.727 63.100 -0.147 0.000 0.771 71 P CB 0.252 31.945 31.700 -0.011 0.000 0.858 72 F N 1.258 121.289 119.950 0.135 0.000 2.607 72 F HA 0.004 4.531 4.527 0.001 0.000 0.374 72 F C 1.632 177.537 175.800 0.175 0.000 1.104 72 F CA 0.558 58.630 58.000 0.120 0.000 1.296 72 F CB 0.048 39.175 39.000 0.212 0.000 1.085 72 F HN 0.340 nan 8.300 nan 0.000 0.584 73 S N -0.338 115.422 115.700 0.100 0.000 3.073 73 S HA 0.240 4.711 4.470 0.001 0.000 0.252 73 S C -0.333 174.144 174.600 -0.205 0.000 0.953 73 S CA -0.120 58.105 58.200 0.042 0.000 1.105 73 S CB 0.010 63.263 63.200 0.088 0.000 1.070 73 S HN 0.740 nan 8.310 nan 0.000 0.574 74 T N -1.440 112.722 114.554 -0.653 0.000 2.923 74 T HA 0.641 4.992 4.350 0.001 0.000 0.311 74 T C 0.612 174.708 174.700 -1.006 0.000 1.183 74 T CA -0.830 60.923 62.100 -0.579 0.000 1.020 74 T CB 0.987 69.680 68.868 -0.291 0.000 1.165 74 T HN -0.063 nan 8.240 nan 0.000 0.482 75 L N 1.156 122.104 121.223 -0.459 0.000 2.042 75 L HA 0.037 4.378 4.340 0.001 0.000 0.210 75 L C 2.732 179.490 176.870 -0.188 0.000 1.076 75 L CA 1.772 56.497 54.840 -0.193 0.000 0.749 75 L CB -0.713 41.356 42.059 0.015 0.000 0.893 75 L HN 0.805 nan 8.230 nan 0.000 0.432 76 K N 0.277 120.561 120.400 -0.194 0.000 2.032 76 K HA -0.210 4.111 4.320 0.001 0.000 0.209 76 K C 2.004 178.476 176.600 -0.214 0.000 1.048 76 K CA 1.684 57.880 56.287 -0.151 0.000 0.927 76 K CB -0.173 32.257 32.500 -0.116 0.000 0.712 76 K HN 0.347 nan 8.250 nan 0.000 0.441 77 E N -0.711 119.290 120.200 -0.332 0.000 2.077 77 E HA -0.169 4.182 4.350 0.001 0.000 0.193 77 E C 1.984 178.332 176.600 -0.421 0.000 0.989 77 E CA 1.603 57.742 56.400 -0.434 0.000 0.800 77 E CB -0.245 29.224 29.700 -0.384 0.000 0.746 77 E HN 0.377 nan 8.360 nan 0.000 0.452 78 F N 0.719 120.555 119.950 -0.190 0.000 2.102 78 F HA -0.197 4.331 4.527 0.001 0.000 0.298 78 F C 2.377 178.073 175.800 -0.173 0.000 1.105 78 F CA 0.332 58.237 58.000 -0.160 0.000 1.239 78 F CB -0.256 38.708 39.000 -0.062 0.000 0.991 78 F HN -0.017 nan 8.300 nan 0.000 0.474 79 L N 0.097 121.342 121.223 0.037 0.000 2.083 79 L HA -0.227 4.114 4.340 0.001 0.000 0.209 79 L C 2.408 179.241 176.870 -0.062 0.000 1.083 79 L CA 1.376 56.209 54.840 -0.011 0.000 0.752 79 L CB -0.444 41.610 42.059 -0.009 0.000 0.899 79 L HN 0.169 nan 8.230 nan 0.000 0.433 80 E N -0.095 120.033 120.200 -0.121 0.000 2.150 80 E HA -0.195 4.156 4.350 0.001 0.000 0.193 80 E C 1.418 177.931 176.600 -0.146 0.000 0.985 80 E CA 1.404 57.721 56.400 -0.140 0.000 0.814 80 E CB 0.210 29.788 29.700 -0.203 0.000 0.752 80 E HN 0.503 nan 8.360 nan 0.000 0.466 81 N N -0.823 117.750 118.700 -0.213 0.000 2.332 81 N HA 0.172 4.913 4.740 0.001 0.000 0.190 81 N C -0.495 174.948 175.510 -0.112 0.000 1.117 81 N CA 0.299 53.253 53.050 -0.160 0.000 0.883 81 N CB 0.798 39.059 38.487 -0.376 0.000 1.089 81 N HN 0.020 nan 8.380 nan 0.000 0.480 82 A N 0.451 123.175 122.820 -0.161 0.000 2.445 82 A HA 0.318 4.638 4.320 0.001 0.000 0.242 82 A C 1.169 178.698 177.584 -0.093 0.000 1.075 82 A CA -0.007 51.879 52.037 -0.253 0.000 0.777 82 A CB 0.221 19.125 19.000 -0.161 0.000 1.013 82 A HN 0.314 nan 8.150 nan 0.000 0.493 83 S N 0.818 116.480 115.700 -0.063 0.000 2.503 83 S HA 0.094 4.565 4.470 0.001 0.000 0.215 83 S C 0.388 174.991 174.600 0.005 0.000 1.003 83 S CA 0.285 58.537 58.200 0.087 0.000 0.910 83 S CB -0.356 62.991 63.200 0.246 0.000 0.790 83 S HN 0.473 nan 8.310 nan 0.000 0.514 84 V N 3.356 123.236 119.914 -0.057 0.000 2.485 84 V HA 0.185 4.306 4.120 0.001 0.000 0.287 84 V C 0.083 176.152 176.094 -0.042 0.000 1.022 84 V CA 0.057 62.313 62.300 -0.073 0.000 1.067 84 V CB 0.052 31.806 31.823 -0.114 0.000 0.967 84 V HN 0.450 nan 8.190 nan 0.000 0.479 85 E N 3.990 124.172 120.200 -0.031 0.000 2.283 85 E HA 0.579 4.930 4.350 0.001 0.000 0.271 85 E C -0.298 176.296 176.600 -0.009 0.000 1.031 85 E CA -0.607 55.783 56.400 -0.015 0.000 0.868 85 E CB 1.209 30.902 29.700 -0.011 0.000 1.094 85 E HN 0.874 nan 8.360 nan 0.000 0.401 86 E N -0.003 120.197 120.200 0.001 0.000 2.317 86 E HA 0.789 5.140 4.350 0.001 0.000 0.270 86 E C -1.545 175.062 176.600 0.012 0.000 0.885 86 E CA -1.491 54.916 56.400 0.012 0.000 0.760 86 E CB 1.872 31.586 29.700 0.023 0.000 1.227 86 E HN 0.404 nan 8.360 nan 0.000 0.434 87 A N 2.760 125.590 122.820 0.017 0.000 2.398 87 A HA 0.596 4.917 4.320 0.001 0.000 0.301 87 A C -2.573 175.024 177.584 0.021 0.000 1.041 87 A CA -1.582 50.458 52.037 0.006 0.000 0.711 87 A CB 0.849 19.839 19.000 -0.016 0.000 1.240 87 A HN 0.577 nan 8.150 nan 0.000 0.420 88 P HA -0.001 nan 4.420 nan 0.000 0.267 88 P C -0.999 176.295 177.300 -0.010 0.000 1.200 88 P CA 0.349 63.470 63.100 0.036 0.000 0.772 88 P CB 0.230 31.946 31.700 0.026 0.000 0.855 89 Y N 2.259 122.460 120.300 -0.165 0.000 2.600 89 Y HA 0.118 4.669 4.550 0.002 0.000 0.351 89 Y C 1.539 177.274 175.900 -0.275 0.000 1.042 89 Y CA 0.567 58.454 58.100 -0.354 0.000 1.333 89 Y CB 0.245 38.159 38.460 -0.910 0.000 1.172 89 Y HN 0.463 nan 8.280 nan 0.000 0.517 90 T N 0.766 115.097 114.554 -0.371 0.000 3.205 90 T HA 0.267 4.618 4.350 0.001 0.000 0.238 90 T C 0.245 174.766 174.700 -0.298 0.000 0.974 90 T CA -0.187 61.780 62.100 -0.223 0.000 1.246 90 T CB -0.006 68.783 68.868 -0.132 0.000 1.007 90 T HN 0.292 nan 8.240 nan 0.000 0.414 91 K N 3.327 123.502 120.400 -0.375 0.000 2.218 91 K HA 0.414 4.735 4.320 0.001 0.000 0.276 91 K C -2.624 173.677 176.600 -0.498 0.000 1.022 91 K CA -2.129 53.971 56.287 -0.312 0.000 0.946 91 K CB 0.547 32.914 32.500 -0.222 0.000 1.000 91 K HN 0.304 nan 8.250 nan 0.000 0.468 92 P HA 0.022 nan 4.420 nan 0.000 0.268 92 P C -1.052 176.193 177.300 -0.092 0.000 1.204 92 P CA 0.162 63.206 63.100 -0.094 0.000 0.768 92 P CB 0.664 32.392 31.700 0.046 0.000 0.842 93 K N 1.362 121.796 120.400 0.058 0.000 2.259 93 K HA 0.415 4.736 4.320 0.001 0.000 0.249 93 K C 0.191 176.893 176.600 0.170 0.000 0.942 93 K CA -0.671 55.668 56.287 0.087 0.000 0.816 93 K CB 1.589 34.147 32.500 0.097 0.000 1.155 93 K HN 0.361 nan 8.250 nan 0.000 0.428 94 T N 1.476 116.100 114.554 0.117 0.000 2.860 94 T HA 0.008 4.359 4.350 0.001 0.000 0.299 94 T C 1.333 176.119 174.700 0.144 0.000 1.045 94 T CA -0.521 61.653 62.100 0.123 0.000 1.071 94 T CB 0.480 69.403 68.868 0.092 0.000 0.985 94 T HN 0.527 nan 8.240 nan 0.000 0.537 95 M N 1.135 120.829 119.600 0.155 0.000 2.108 95 M HA -0.120 4.360 4.480 0.001 0.000 0.261 95 M C 1.565 177.971 176.300 0.176 0.000 1.066 95 M CA 1.669 57.071 55.300 0.170 0.000 1.107 95 M CB -0.777 31.938 32.600 0.191 0.000 1.356 95 M HN 0.568 nan 8.290 nan 0.000 0.406 96 D N -0.596 119.894 120.400 0.150 0.000 2.097 96 D HA -0.189 4.452 4.640 0.001 0.000 0.195 96 D C 2.057 178.419 176.300 0.102 0.000 0.989 96 D CA 1.350 55.427 54.000 0.127 0.000 0.827 96 D CB -0.342 40.508 40.800 0.083 0.000 0.966 96 D HN 0.538 nan 8.370 nan 0.000 0.456 97 Q N -0.116 119.735 119.800 0.086 0.000 2.084 97 Q HA -0.073 4.268 4.340 0.001 0.000 0.202 97 Q C 2.526 178.564 176.000 0.064 0.000 0.978 97 Q CA 0.709 56.550 55.803 0.064 0.000 0.844 97 Q CB -0.044 28.724 28.738 0.051 0.000 0.898 97 Q HN 0.301 nan 8.270 nan 0.000 0.426 98 L N -0.304 120.971 121.223 0.086 0.000 2.017 98 L HA -0.197 4.143 4.340 0.001 0.000 0.208 98 L C 2.435 179.317 176.870 0.021 0.000 1.073 98 L CA 0.708 55.587 54.840 0.066 0.000 0.745 98 L CB -0.346 41.764 42.059 0.085 0.000 0.894 98 L HN 0.337 nan 8.230 nan 0.000 0.432 99 M N -0.524 119.109 119.600 0.055 0.000 2.159 99 M HA -0.203 4.278 4.480 0.001 0.000 0.263 99 M C 2.103 178.424 176.300 0.034 0.000 1.063 99 M CA 1.632 56.959 55.300 0.045 0.000 1.110 99 M CB -0.980 31.746 32.600 0.210 0.000 1.374 99 M HN 0.250 nan 8.290 nan 0.000 0.411 100 E N -0.048 120.186 120.200 0.056 0.000 2.106 100 E HA -0.207 4.144 4.350 0.001 0.000 0.192 100 E C 1.643 178.245 176.600 0.004 0.000 0.984 100 E CA 1.160 57.584 56.400 0.039 0.000 0.806 100 E CB -0.029 29.699 29.700 0.046 0.000 0.750 100 E HN 0.396 nan 8.360 nan 0.000 0.458 101 D N 0.393 120.792 120.400 -0.003 0.000 2.117 101 D HA -0.154 4.487 4.640 0.001 0.000 0.198 101 D C 1.840 178.113 176.300 -0.044 0.000 0.982 101 D CA 0.535 54.524 54.000 -0.018 0.000 0.828 101 D CB -0.035 40.763 40.800 -0.004 0.000 0.967 101 D HN 0.076 nan 8.370 nan 0.000 0.464 102 L N 0.376 121.558 121.223 -0.069 0.000 1.994 102 L HA -0.120 4.221 4.340 0.001 0.000 0.208 102 L C 2.255 179.042 176.870 -0.139 0.000 1.071 102 L CA 1.335 56.107 54.840 -0.113 0.000 0.745 102 L CB -0.913 40.977 42.059 -0.282 0.000 0.892 102 L HN 0.016 nan 8.230 nan 0.000 0.431 103 V N 0.606 120.456 119.914 -0.106 0.000 2.343 103 V HA -0.198 3.922 4.120 0.001 0.000 0.247 103 V C 2.838 178.892 176.094 -0.067 0.000 1.051 103 V CA 1.626 63.895 62.300 -0.051 0.000 1.036 103 V CB -1.458 30.390 31.823 0.041 0.000 0.654 103 V HN 0.638 nan 8.190 nan 0.000 0.451 104 G N -0.378 108.387 108.800 -0.059 0.000 2.440 104 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 104 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 104 G C 1.696 176.523 174.900 -0.122 0.000 1.154 104 G CA 1.680 46.742 45.100 -0.062 0.000 0.767 104 G HN 0.475 nan 8.290 nan 0.000 0.552 105 T N 1.189 115.631 114.554 -0.186 0.000 2.777 105 T HA 0.013 4.364 4.350 0.001 0.000 0.266 105 T C 2.438 176.822 174.700 -0.526 0.000 1.040 105 T CA 0.786 62.676 62.100 -0.350 0.000 1.141 105 T CB -0.176 68.460 68.868 -0.387 0.000 0.868 105 T HN 0.148 nan 8.240 nan 0.000 0.444 106 L N 0.654 121.592 121.223 -0.475 0.000 2.046 106 L HA -0.116 4.225 4.340 0.001 0.000 0.208 106 L C 2.729 179.467 176.870 -0.220 0.000 1.077 106 L CA 1.436 56.033 54.840 -0.404 0.000 0.747 106 L CB -0.529 41.417 42.059 -0.189 0.000 0.896 106 L HN 0.338 nan 8.230 nan 0.000 0.432 107 E N 0.116 120.236 120.200 -0.133 0.000 2.051 107 E HA -0.276 4.075 4.350 0.001 0.000 0.192 107 E C 2.240 178.801 176.600 -0.065 0.000 0.991 107 E CA 1.277 57.641 56.400 -0.059 0.000 0.799 107 E CB -0.192 29.493 29.700 -0.025 0.000 0.748 107 E HN 0.393 nan 8.360 nan 0.000 0.449 108 L N 0.971 122.133 121.223 -0.101 0.000 2.012 108 L HA -0.229 4.112 4.340 0.001 0.000 0.210 108 L C 2.259 179.096 176.870 -0.055 0.000 1.073 108 L CA 1.220 56.020 54.840 -0.067 0.000 0.748 108 L CB -0.123 41.882 42.059 -0.090 0.000 0.891 108 L HN 0.159 nan 8.230 nan 0.000 0.431 109 L N -0.564 120.547 121.223 -0.185 0.000 2.017 109 L HA -0.260 4.080 4.340 0.001 0.000 0.208 109 L C 2.850 179.627 176.870 -0.155 0.000 1.073 109 L CA 1.638 56.341 54.840 -0.229 0.000 0.745 109 L CB -0.729 41.022 42.059 -0.515 0.000 0.894 109 L HN 0.340 nan 8.230 nan 0.000 0.432 110 R N 0.416 120.839 120.500 -0.128 0.000 2.112 110 R HA -0.228 4.113 4.340 0.001 0.000 0.242 110 R C 1.856 178.228 176.300 0.119 0.000 1.137 110 R CA 2.409 58.510 56.100 0.002 0.000 0.944 110 R CB -0.308 30.003 30.300 0.018 0.000 0.857 110 R HN 0.366 nan 8.270 nan 0.000 0.435 111 D N 0.061 120.517 120.400 0.094 0.000 2.144 111 D HA -0.121 4.520 4.640 0.001 0.000 0.200 111 D C 1.820 178.225 176.300 0.175 0.000 0.978 111 D CA 1.142 55.208 54.000 0.110 0.000 0.833 111 D CB -0.182 40.660 40.800 0.070 0.000 0.961 111 D HN 0.464 nan 8.370 nan 0.000 0.470 112 E N -0.355 119.997 120.200 0.253 0.000 2.072 112 E HA -0.154 4.197 4.350 0.001 0.000 0.191 112 E C 1.989 178.940 176.600 0.585 0.000 0.985 112 E CA 0.549 57.193 56.400 0.406 0.000 0.801 112 E CB -0.114 29.843 29.700 0.428 0.000 0.750 112 E HN 0.304 nan 8.360 nan 0.000 0.452 113 Y N 1.413 121.913 120.300 0.332 0.000 2.165 113 Y HA -0.237 4.314 4.550 0.001 0.000 0.286 113 Y C 2.422 178.370 175.900 0.080 0.000 1.155 113 Y CA 1.347 59.632 58.100 0.308 0.000 1.164 113 Y CB -0.407 38.209 38.460 0.261 0.000 0.978 113 Y HN -0.080 nan 8.280 nan 0.000 0.513 114 K N 0.686 121.219 120.400 0.223 0.000 2.063 114 K HA -0.207 4.114 4.320 0.001 0.000 0.208 114 K C 1.910 178.501 176.600 -0.016 0.000 1.048 114 K CA 1.788 58.125 56.287 0.084 0.000 0.928 114 K CB -0.407 32.142 32.500 0.083 0.000 0.713 114 K HN 0.414 nan 8.250 nan 0.000 0.442 115 Q N -0.984 118.810 119.800 -0.009 0.000 2.084 115 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 115 Q C 2.134 177.927 176.000 -0.345 0.000 0.978 115 Q CA 1.545 57.291 55.803 -0.095 0.000 0.844 115 Q CB -0.394 28.346 28.738 0.004 0.000 0.898 115 Q HN 0.552 nan 8.270 nan 0.000 0.426 116 G N 0.856 109.221 108.800 -0.725 0.000 2.422 116 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 116 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 116 G C 1.401 175.895 174.900 -0.678 0.000 1.146 116 G CA 0.609 44.804 45.100 -1.507 0.000 0.769 116 G HN 0.216 nan 8.290 nan 0.000 0.547 117 I N 0.449 120.804 120.570 -0.359 0.000 2.179 117 I HA -0.150 4.021 4.170 0.001 0.000 0.242 117 I C 2.787 178.805 176.117 -0.165 0.000 1.088 117 I CA 1.305 62.490 61.300 -0.192 0.000 1.357 117 I CB -0.220 37.731 38.000 -0.081 0.000 1.051 117 I HN 0.239 nan 8.210 nan 0.000 0.409 118 E N 0.463 120.571 120.200 -0.153 0.000 2.031 118 E HA -0.275 4.076 4.350 0.001 0.000 0.193 118 E C 2.100 178.623 176.600 -0.129 0.000 0.994 118 E CA 1.389 57.720 56.400 -0.114 0.000 0.800 118 E CB -0.242 29.405 29.700 -0.087 0.000 0.752 118 E HN 0.293 nan 8.360 nan 0.000 0.447 119 L N 0.763 121.875 121.223 -0.184 0.000 2.012 119 L HA -0.191 4.150 4.340 0.001 0.000 0.210 119 L C 2.456 179.240 176.870 -0.144 0.000 1.073 119 L CA 2.230 56.969 54.840 -0.168 0.000 0.748 119 L CB -0.954 40.963 42.059 -0.238 0.000 0.891 119 L HN 0.080 nan 8.230 nan 0.000 0.431 120 T N -1.696 112.747 114.554 -0.186 0.000 2.867 120 T HA -0.185 4.166 4.350 0.001 0.000 0.268 120 T C 1.618 176.261 174.700 -0.096 0.000 1.057 120 T CA 1.483 63.501 62.100 -0.136 0.000 1.136 120 T CB -0.348 68.424 68.868 -0.159 0.000 0.874 120 T HN 0.590 nan 8.240 nan 0.000 0.466 121 D N 0.524 120.866 120.400 -0.096 0.000 2.097 121 D HA -0.061 4.580 4.640 0.001 0.000 0.197 121 D C 2.258 178.524 176.300 -0.057 0.000 0.984 121 D CA 1.088 55.046 54.000 -0.070 0.000 0.826 121 D CB -0.008 40.752 40.800 -0.066 0.000 0.973 121 D HN 0.232 nan 8.370 nan 0.000 0.460 122 K N 0.508 120.873 120.400 -0.060 0.000 2.063 122 K HA -0.135 4.186 4.320 0.001 0.000 0.208 122 K C 2.021 178.596 176.600 -0.040 0.000 1.048 122 K CA 1.005 57.264 56.287 -0.046 0.000 0.928 122 K CB -0.322 32.150 32.500 -0.047 0.000 0.713 122 K HN 0.448 nan 8.250 nan 0.000 0.442 123 E N -0.275 119.898 120.200 -0.046 0.000 2.418 123 E HA -0.033 4.317 4.350 0.001 0.000 0.197 123 E C 0.735 177.316 176.600 -0.033 0.000 1.026 123 E CA 0.420 56.798 56.400 -0.037 0.000 0.862 123 E CB -0.003 29.675 29.700 -0.037 0.000 0.799 123 E HN 0.512 nan 8.360 nan 0.000 0.518 124 G N 2.855 111.632 108.800 -0.037 0.000 2.160 124 G HA2 -0.254 3.707 3.960 0.001 0.000 0.251 124 G HA3 -0.254 3.707 3.960 0.001 0.000 0.251 124 G C -0.097 174.782 174.900 -0.035 0.000 1.008 124 G CA 0.429 45.509 45.100 -0.034 0.000 0.724 124 G HN 0.263 nan 8.290 nan 0.000 0.514 125 D N 0.581 120.956 120.400 -0.041 0.000 2.522 125 D HA 0.303 4.944 4.640 0.001 0.000 0.218 125 D C 1.351 177.621 176.300 -0.050 0.000 1.149 125 D CA -0.446 53.529 54.000 -0.041 0.000 0.981 125 D CB 0.001 40.778 40.800 -0.038 0.000 1.041 125 D HN 0.267 nan 8.370 nan 0.000 0.518 126 D N 1.832 122.205 120.400 -0.045 0.000 2.123 126 D HA -0.142 4.499 4.640 0.001 0.000 0.196 126 D C 1.982 178.248 176.300 -0.056 0.000 0.992 126 D CA 0.884 54.855 54.000 -0.048 0.000 0.833 126 D CB 0.475 41.252 40.800 -0.039 0.000 0.954 126 D HN 0.281 nan 8.370 nan 0.000 0.455 127 V N 1.311 121.194 119.914 -0.052 0.000 2.261 127 V HA -0.219 3.902 4.120 0.001 0.000 0.246 127 V C 2.603 178.649 176.094 -0.080 0.000 1.047 127 V CA 1.950 64.214 62.300 -0.060 0.000 1.015 127 V CB -0.835 30.961 31.823 -0.045 0.000 0.642 127 V HN 0.208 nan 8.190 nan 0.000 0.446 128 T N 0.042 114.555 114.554 -0.069 0.000 2.788 128 T HA -0.208 4.143 4.350 0.001 0.000 0.268 128 T C 1.888 176.523 174.700 -0.109 0.000 1.044 128 T CA 1.583 63.637 62.100 -0.076 0.000 1.139 128 T CB -0.502 68.342 68.868 -0.040 0.000 0.867 128 T HN 0.528 nan 8.240 nan 0.000 0.454 129 N N 1.203 119.843 118.700 -0.101 0.000 2.007 129 N HA -0.199 4.541 4.740 0.001 0.000 0.197 129 N C 1.417 176.859 175.510 -0.113 0.000 1.050 129 N CA 2.003 54.989 53.050 -0.106 0.000 0.856 129 N CB -0.262 38.174 38.487 -0.085 0.000 1.050 129 N HN 0.204 nan 8.380 nan 0.000 0.423 130 D N 0.608 120.943 120.400 -0.109 0.000 2.149 130 D HA -0.158 4.483 4.640 0.001 0.000 0.198 130 D C 1.981 178.161 176.300 -0.200 0.000 0.990 130 D CA 0.770 54.699 54.000 -0.120 0.000 0.839 130 D CB -0.246 40.496 40.800 -0.096 0.000 0.948 130 D HN 0.373 nan 8.370 nan 0.000 0.460 131 M N -0.333 119.108 119.600 -0.265 0.000 2.065 131 M HA -0.193 4.288 4.480 0.001 0.000 0.259 131 M C 1.488 177.372 176.300 -0.693 0.000 1.069 131 M CA 1.224 56.214 55.300 -0.517 0.000 1.110 131 M CB -0.004 32.360 32.600 -0.394 0.000 1.328 131 M HN 0.027 nan 8.290 nan 0.000 0.405 132 L N 0.645 121.672 121.223 -0.325 0.000 2.046 132 L HA -0.161 4.180 4.340 0.001 0.000 0.208 132 L C 2.247 179.147 176.870 0.050 0.000 1.077 132 L CA 1.725 56.501 54.840 -0.106 0.000 0.747 132 L CB -1.129 40.864 42.059 -0.110 0.000 0.896 132 L HN 0.385 nan 8.230 nan 0.000 0.432 133 I N -0.696 119.854 120.570 -0.034 0.000 2.163 133 I HA -0.343 3.828 4.170 0.001 0.000 0.243 133 I C 2.581 178.723 176.117 0.042 0.000 1.085 133 I CA 1.351 62.662 61.300 0.018 0.000 1.347 133 I CB -0.528 37.458 38.000 -0.022 0.000 1.044 133 I HN 0.223 nan 8.210 nan 0.000 0.408 134 A N 0.600 123.387 122.820 -0.054 0.000 1.940 134 A HA -0.200 4.121 4.320 0.001 0.000 0.219 134 A C 2.253 179.959 177.584 0.203 0.000 1.176 134 A CA 1.541 53.575 52.037 -0.005 0.000 0.631 134 A CB -1.037 17.890 19.000 -0.122 0.000 0.814 134 A HN 0.420 nan 8.150 nan 0.000 0.446 135 F N -0.412 119.616 119.950 0.130 0.000 2.128 135 F HA -0.113 4.414 4.527 0.001 0.000 0.295 135 F C 2.437 178.332 175.800 0.158 0.000 1.100 135 F CA 1.235 59.335 58.000 0.166 0.000 1.260 135 F CB -0.103 39.121 39.000 0.372 0.000 1.009 135 F HN 0.194 nan 8.300 nan 0.000 0.476 136 K N 1.252 121.904 120.400 0.418 0.000 2.063 136 K HA -0.205 4.116 4.320 0.001 0.000 0.208 136 K C 2.186 178.894 176.600 0.180 0.000 1.048 136 K CA 1.241 57.685 56.287 0.261 0.000 0.928 136 K CB -0.291 32.360 32.500 0.251 0.000 0.713 136 K HN 0.177 nan 8.250 nan 0.000 0.442 137 A N 0.524 123.440 122.820 0.159 0.000 1.892 137 A HA -0.228 4.093 4.320 0.001 0.000 0.218 137 A C 2.250 179.899 177.584 0.109 0.000 1.188 137 A CA 2.355 54.458 52.037 0.111 0.000 0.631 137 A CB -1.062 17.988 19.000 0.084 0.000 0.822 137 A HN 0.460 nan 8.150 nan 0.000 0.447 138 S N -0.724 115.056 115.700 0.132 0.000 2.355 138 S HA -0.089 4.381 4.470 0.001 0.000 0.222 138 S C 1.905 176.627 174.600 0.203 0.000 1.031 138 S CA 1.295 59.556 58.200 0.102 0.000 0.993 138 S CB -0.512 62.759 63.200 0.118 0.000 0.859 138 S HN 0.473 nan 8.310 nan 0.000 0.453 139 I N 1.749 122.480 120.570 0.269 0.000 2.163 139 I HA -0.210 3.961 4.170 0.001 0.000 0.243 139 I C 2.082 178.350 176.117 0.252 0.000 1.085 139 I CA 1.495 62.986 61.300 0.318 0.000 1.347 139 I CB -0.444 37.641 38.000 0.142 0.000 1.044 139 I HN 0.266 nan 8.210 nan 0.000 0.408 140 D N 0.730 121.238 120.400 0.180 0.000 2.117 140 D HA -0.205 4.436 4.640 0.001 0.000 0.197 140 D C 2.079 178.510 176.300 0.219 0.000 0.987 140 D CA 1.187 55.289 54.000 0.170 0.000 0.829 140 D CB -0.221 40.654 40.800 0.125 0.000 0.961 140 D HN 0.286 nan 8.370 nan 0.000 0.460 141 K N -0.128 120.378 120.400 0.176 0.000 2.026 141 K HA -0.163 4.158 4.320 0.001 0.000 0.208 141 K C 2.143 178.842 176.600 0.164 0.000 1.048 141 K CA 1.096 57.509 56.287 0.210 0.000 0.929 141 K CB 0.053 32.581 32.500 0.046 0.000 0.713 141 K HN 0.221 nan 8.250 nan 0.000 0.439 142 H N 0.442 119.663 119.070 0.252 0.000 2.353 142 H HA -0.116 4.440 4.556 0.001 0.000 0.300 142 H C 2.266 177.794 175.328 0.334 0.000 1.090 142 H CA 1.693 57.925 56.048 0.306 0.000 1.327 142 H CB -0.273 29.741 29.762 0.420 0.000 1.383 142 H HN 0.232 nan 8.280 nan 0.000 0.508 143 I N -0.053 120.742 120.570 0.375 0.000 2.163 143 I HA -0.309 3.862 4.170 0.001 0.000 0.243 143 I C 2.723 179.010 176.117 0.284 0.000 1.085 143 I CA 1.556 63.026 61.300 0.283 0.000 1.347 143 I CB -0.396 37.726 38.000 0.203 0.000 1.044 143 I HN 0.293 nan 8.210 nan 0.000 0.408 144 W N 1.940 123.312 121.300 0.121 0.000 2.333 144 W HA -0.255 4.405 4.660 0.001 0.000 0.316 144 W C 2.381 178.944 176.519 0.073 0.000 1.215 144 W CA 1.610 59.002 57.345 0.078 0.000 1.278 144 W CB -0.567 28.916 29.460 0.039 0.000 1.154 144 W HN -0.010 nan 8.180 nan 0.000 0.486 145 M N -0.586 118.706 119.600 -0.514 0.000 2.067 145 M HA -0.176 4.305 4.480 0.001 0.000 0.260 145 M C 2.228 178.248 176.300 -0.467 0.000 1.069 145 M CA 2.056 56.856 55.300 -0.833 0.000 1.117 145 M CB -1.231 30.874 32.600 -0.824 0.000 1.334 145 M HN -0.012 nan 8.290 nan 0.000 0.407 146 F N 0.503 120.404 119.950 -0.082 0.000 2.234 146 F HA -0.125 4.403 4.527 0.001 0.000 0.299 146 F C 2.475 178.343 175.800 0.113 0.000 1.087 146 F CA 1.154 59.165 58.000 0.018 0.000 1.340 146 F CB -0.445 38.553 39.000 -0.004 0.000 1.031 146 F HN 0.048 nan 8.300 nan 0.000 0.500 147 K N 0.228 120.764 120.400 0.227 0.000 2.057 147 K HA -0.108 4.213 4.320 0.001 0.000 0.206 147 K C 2.361 179.043 176.600 0.137 0.000 1.050 147 K CA 1.108 57.504 56.287 0.181 0.000 0.935 147 K CB -0.476 32.128 32.500 0.173 0.000 0.715 147 K HN 0.238 nan 8.250 nan 0.000 0.439 148 A N 1.180 124.043 122.820 0.072 0.000 1.902 148 A HA -0.190 4.130 4.320 0.001 0.000 0.217 148 A C 1.977 179.591 177.584 0.050 0.000 1.181 148 A CA 1.216 53.278 52.037 0.041 0.000 0.623 148 A CB -0.743 18.212 19.000 -0.074 0.000 0.818 148 A HN 0.372 nan 8.150 nan 0.000 0.443 149 F N 0.521 120.411 119.950 -0.100 0.000 2.161 149 F HA -0.125 4.403 4.527 0.002 0.000 0.300 149 F C 1.583 177.387 175.800 0.006 0.000 1.089 149 F CA 1.690 59.651 58.000 -0.065 0.000 1.282 149 F CB -0.153 38.793 39.000 -0.090 0.000 1.010 149 F HN 0.122 nan 8.300 nan 0.000 0.485 150 L N 0.004 121.278 121.223 0.086 0.000 2.599 150 L HA 0.189 4.530 4.340 0.001 0.000 0.230 150 L C 1.642 178.502 176.870 -0.016 0.000 1.141 150 L CA 0.604 55.451 54.840 0.012 0.000 0.877 150 L CB -0.976 41.166 42.059 0.138 0.000 1.009 150 L HN 0.443 nan 8.230 nan 0.000 0.447 151 G N 0.480 109.271 108.800 -0.015 0.000 2.147 151 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 151 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 151 G C 0.160 175.083 174.900 0.037 0.000 1.005 151 G CA 0.119 45.220 45.100 0.001 0.000 0.713 151 G HN 0.398 nan 8.290 nan 0.000 0.515 152 K N -0.153 120.286 120.400 0.064 0.000 2.221 152 K HA 0.780 5.101 4.320 0.001 0.000 0.243 152 K C 0.544 177.210 176.600 0.111 0.000 0.968 152 K CA -0.283 56.052 56.287 0.079 0.000 0.846 152 K CB 1.913 34.462 32.500 0.082 0.000 1.141 152 K HN 0.456 nan 8.250 nan 0.000 0.434 153 A N 2.039 124.921 122.820 0.104 0.000 2.351 153 A HA 0.245 4.566 4.320 0.001 0.000 0.257 153 A C -1.819 175.850 177.584 0.143 0.000 1.087 153 A CA -1.158 50.954 52.037 0.124 0.000 0.798 153 A CB -0.135 18.916 19.000 0.084 0.000 1.033 153 A HN 0.481 nan 8.150 nan 0.000 0.488 154 P HA -0.099 nan 4.420 nan 0.000 0.218 154 P C 0.708 178.083 177.300 0.125 0.000 1.148 154 P CA 1.168 64.380 63.100 0.187 0.000 0.822 154 P CB 0.053 31.881 31.700 0.215 0.000 0.784 155 L N -1.783 119.495 121.223 0.092 0.000 2.628 155 L HA 0.175 4.516 4.340 0.001 0.000 0.229 155 L C 1.192 178.097 176.870 0.058 0.000 1.137 155 L CA -0.171 54.709 54.840 0.067 0.000 0.909 155 L CB -0.394 41.696 42.059 0.051 0.000 1.137 155 L HN 0.016 nan 8.230 nan 0.000 0.470 156 E N 0.000 120.239 120.200 0.065 0.000 2.725 156 E HA 0.000 4.351 4.350 0.001 0.000 0.291 156 E CA 0.000 56.433 56.400 0.054 0.000 0.976 156 E CB 0.000 29.735 29.700 0.059 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440