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 2bkc_1_G DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG 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 0.000 176.124 176.094 0.050 0.000 1.182 7 V CA 0.000 62.332 62.300 0.054 0.000 1.235 7 V CB 0.000 31.874 31.823 0.085 0.000 1.184 8 D N 1.973 122.403 120.400 0.049 0.000 2.383 8 D HA 0.385 5.029 4.640 0.006 0.000 0.248 8 D C 1.156 177.498 176.300 0.071 0.000 1.170 8 D CA 0.546 54.569 54.000 0.039 0.000 0.977 8 D CB 1.215 42.029 40.800 0.023 0.000 1.120 8 D HN 0.529 nan 8.370 nan 0.000 0.481 9 T N 0.028 114.610 114.554 0.046 0.000 2.685 9 T HA -0.199 4.155 4.350 0.006 0.000 0.268 9 T C 1.588 176.351 174.700 0.106 0.000 1.034 9 T CA 1.834 63.977 62.100 0.071 0.000 1.149 9 T CB -0.218 68.662 68.868 0.020 0.000 0.860 9 T HN 0.436 nan 8.240 nan 0.000 0.449 10 K N 0.658 121.092 120.400 0.056 0.000 2.063 10 K HA -0.114 4.210 4.320 0.006 0.000 0.208 10 K C 2.438 179.059 176.600 0.034 0.000 1.048 10 K CA 1.319 57.623 56.287 0.029 0.000 0.928 10 K CB -0.149 32.349 32.500 -0.003 0.000 0.713 10 K HN 0.428 nan 8.250 nan 0.000 0.442 11 E N -0.010 120.228 120.200 0.064 0.000 2.106 11 E HA -0.167 4.187 4.350 0.006 0.000 0.192 11 E C 1.793 178.480 176.600 0.146 0.000 0.984 11 E CA 0.685 57.133 56.400 0.081 0.000 0.806 11 E CB -0.051 29.703 29.700 0.090 0.000 0.750 11 E HN 0.196 nan 8.360 nan 0.000 0.458 12 F N 0.988 120.969 119.950 0.050 0.000 2.075 12 F HA -0.242 4.289 4.527 0.006 0.000 0.297 12 F C 1.894 177.766 175.800 0.119 0.000 1.113 12 F CA 1.043 59.092 58.000 0.081 0.000 1.218 12 F CB -0.269 38.751 39.000 0.034 0.000 0.984 12 F HN 0.020 nan 8.300 nan 0.000 0.472 13 L N 0.903 122.161 121.223 0.060 0.000 2.042 13 L HA -0.255 4.089 4.340 0.006 0.000 0.210 13 L C 2.237 179.067 176.870 -0.067 0.000 1.076 13 L CA 1.664 56.483 54.840 -0.034 0.000 0.749 13 L CB -1.764 40.330 42.059 0.058 0.000 0.893 13 L HN 0.231 nan 8.230 nan 0.000 0.432 14 N N -1.510 117.160 118.700 -0.050 0.000 2.188 14 N HA -0.210 4.534 4.740 0.006 0.000 0.184 14 N C 2.013 177.606 175.510 0.139 0.000 1.018 14 N CA 0.936 53.931 53.050 -0.091 0.000 0.858 14 N CB -0.198 38.022 38.487 -0.446 0.000 0.989 14 N HN 0.461 nan 8.380 nan 0.000 0.426 15 H N 0.236 119.339 119.070 0.055 0.000 2.352 15 H HA -0.073 4.487 4.556 0.007 0.000 0.299 15 H C 1.063 176.372 175.328 -0.032 0.000 1.097 15 H CA 1.389 57.483 56.048 0.077 0.000 1.311 15 H CB 0.454 30.205 29.762 -0.020 0.000 1.377 15 H HN 0.218 nan 8.280 nan 0.000 0.504 16 Q N 0.336 120.024 119.800 -0.186 0.000 2.172 16 Q HA -0.046 4.297 4.340 0.006 0.000 0.200 16 Q C 2.769 178.708 176.000 -0.101 0.000 0.964 16 Q CA 0.577 56.281 55.803 -0.165 0.000 0.855 16 Q CB -0.487 28.146 28.738 -0.174 0.000 0.918 16 Q HN 0.337 nan 8.270 nan 0.000 0.444 17 V N 1.355 121.233 119.914 -0.059 0.000 2.324 17 V HA -0.307 3.817 4.120 0.006 0.000 0.250 17 V C 2.316 178.287 176.094 -0.206 0.000 1.060 17 V CA 2.000 64.262 62.300 -0.064 0.000 1.042 17 V CB -1.056 30.798 31.823 0.052 0.000 0.650 17 V HN 0.350 nan 8.190 nan 0.000 0.450 18 A N -0.082 122.687 122.820 -0.085 0.000 1.873 18 A HA -0.207 4.117 4.320 0.006 0.000 0.215 18 A C 2.079 179.498 177.584 -0.275 0.000 1.186 18 A CA 1.915 53.849 52.037 -0.172 0.000 0.616 18 A CB -0.709 18.289 19.000 -0.004 0.000 0.823 18 A HN 0.561 nan 8.150 nan 0.000 0.442 19 N N 0.065 118.603 118.700 -0.269 0.000 2.036 19 N HA -0.140 4.604 4.740 0.006 0.000 0.195 19 N C 1.456 176.878 175.510 -0.147 0.000 1.037 19 N CA 1.337 54.256 53.050 -0.218 0.000 0.855 19 N CB -0.483 37.876 38.487 -0.213 0.000 1.033 19 N HN 0.270 nan 8.380 nan 0.000 0.423 20 L N 1.564 122.711 121.223 -0.126 0.000 2.131 20 L HA -0.050 4.294 4.340 0.006 0.000 0.210 20 L C 1.782 178.559 176.870 -0.154 0.000 1.092 20 L CA 1.305 56.113 54.840 -0.054 0.000 0.759 20 L CB -1.199 40.843 42.059 -0.029 0.000 0.903 20 L HN 0.280 nan 8.230 nan 0.000 0.435 21 N N -0.702 117.797 118.700 -0.335 0.000 2.270 21 N HA -0.087 4.657 4.740 0.006 0.000 0.181 21 N C 1.864 177.248 175.510 -0.211 0.000 1.016 21 N CA 0.972 53.781 53.050 -0.402 0.000 0.870 21 N CB 0.303 38.220 38.487 -0.950 0.000 0.979 21 N HN 0.183 nan 8.380 nan 0.000 0.431 22 V N 1.015 120.840 119.914 -0.149 0.000 2.358 22 V HA -0.179 3.945 4.120 0.006 0.000 0.246 22 V C 2.017 178.105 176.094 -0.011 0.000 1.047 22 V CA 1.166 63.438 62.300 -0.047 0.000 1.035 22 V CB -0.623 31.180 31.823 -0.032 0.000 0.658 22 V HN 0.163 nan 8.190 nan 0.000 0.452 23 F N 1.121 120.942 119.950 -0.214 0.000 2.186 23 F HA -0.118 4.414 4.527 0.007 0.000 0.299 23 F C 2.447 178.081 175.800 -0.275 0.000 1.090 23 F CA 1.987 59.830 58.000 -0.261 0.000 1.307 23 F CB -0.752 38.044 39.000 -0.340 0.000 1.019 23 F HN 0.070 nan 8.300 nan 0.000 0.489 24 T N -0.190 114.157 114.554 -0.345 0.000 2.737 24 T HA -0.114 4.240 4.350 0.006 0.000 0.265 24 T C 2.207 176.708 174.700 -0.332 0.000 1.038 24 T CA 1.645 63.446 62.100 -0.499 0.000 1.144 24 T CB -0.429 68.149 68.868 -0.484 0.000 0.866 24 T HN 0.078 nan 8.240 nan 0.000 0.434 25 V N 1.407 121.210 119.914 -0.185 0.000 2.427 25 V HA -0.093 4.031 4.120 0.006 0.000 0.248 25 V C 2.464 178.478 176.094 -0.133 0.000 1.051 25 V CA 1.500 63.743 62.300 -0.096 0.000 1.048 25 V CB -0.479 31.348 31.823 0.006 0.000 0.666 25 V HN 0.438 nan 8.190 nan 0.000 0.456 26 K N 0.047 120.365 120.400 -0.137 0.000 2.103 26 K HA -0.169 4.155 4.320 0.006 0.000 0.207 26 K C 2.067 178.530 176.600 -0.229 0.000 1.048 26 K CA 1.662 57.877 56.287 -0.121 0.000 0.930 26 K CB -0.226 32.253 32.500 -0.035 0.000 0.716 26 K HN 0.417 nan 8.250 nan 0.000 0.444 27 I N 0.387 120.719 120.570 -0.396 0.000 2.286 27 I HA -0.272 3.901 4.170 0.006 0.000 0.248 27 I C 2.190 178.114 176.117 -0.322 0.000 1.115 27 I CA 1.025 62.075 61.300 -0.417 0.000 1.392 27 I CB -0.252 37.420 38.000 -0.547 0.000 1.065 27 I HN 0.241 nan 8.210 nan 0.000 0.418 28 H N 0.211 118.964 119.070 -0.527 0.000 2.357 28 H HA -0.178 4.381 4.556 0.005 0.000 0.301 28 H C 2.106 176.802 175.328 -1.053 0.000 1.082 28 H CA 1.441 56.856 56.048 -1.054 0.000 1.342 28 H CB -0.309 28.640 29.762 -1.355 0.000 1.389 28 H HN 0.403 nan 8.280 nan 0.000 0.511 29 Q N 0.378 119.946 119.800 -0.387 0.000 2.061 29 Q HA -0.136 4.208 4.340 0.006 0.000 0.204 29 Q C 2.223 178.245 176.000 0.037 0.000 0.984 29 Q CA 1.821 57.616 55.803 -0.014 0.000 0.846 29 Q CB -0.175 28.639 28.738 0.126 0.000 0.902 29 Q HN 0.440 nan 8.270 nan 0.000 0.421 30 I N -0.187 120.352 120.570 -0.051 0.000 2.226 30 I HA -0.279 3.895 4.170 0.006 0.000 0.245 30 I C 2.367 178.465 176.117 -0.032 0.000 1.100 30 I CA 1.524 62.811 61.300 -0.022 0.000 1.374 30 I CB -0.337 37.610 38.000 -0.089 0.000 1.057 30 I HN 0.382 nan 8.210 nan 0.000 0.413 31 H N 0.069 119.003 119.070 -0.227 0.000 2.326 31 H HA -0.198 4.361 4.556 0.006 0.000 0.301 31 H C 1.884 177.160 175.328 -0.087 0.000 1.081 31 H CA 1.903 57.811 56.048 -0.233 0.000 1.334 31 H CB -0.014 29.550 29.762 -0.329 0.000 1.385 31 H HN 0.230 nan 8.280 nan 0.000 0.504 32 W N -0.321 120.886 121.300 -0.156 0.000 2.402 32 W HA -0.103 4.559 4.660 0.004 0.000 0.286 32 W C 1.184 177.420 176.519 -0.471 0.000 1.221 32 W CA 0.937 58.055 57.345 -0.378 0.000 1.257 32 W CB -0.923 28.221 29.460 -0.526 0.000 1.120 32 W HN 0.367 nan 8.180 nan 0.000 0.551 33 Y N -0.618 119.661 120.300 -0.034 0.000 2.481 33 Y HA 0.162 4.717 4.550 0.007 0.000 0.247 33 Y C 1.431 177.258 175.900 -0.121 0.000 1.151 33 Y CA -0.511 57.435 58.100 -0.257 0.000 1.238 33 Y CB -0.138 37.808 38.460 -0.857 0.000 1.179 33 Y HN -0.301 nan 8.280 nan 0.000 0.524 34 M N 0.834 120.489 119.600 0.093 0.000 2.239 34 M HA 0.348 4.832 4.480 0.006 0.000 0.348 34 M C -0.654 175.779 176.300 0.222 0.000 1.239 34 M CA 0.727 56.103 55.300 0.128 0.000 1.114 34 M CB 0.829 33.450 32.600 0.035 0.000 1.641 34 M HN 0.045 nan 8.290 nan 0.000 0.453 35 R N 1.961 122.567 120.500 0.177 0.000 2.888 35 R HA 0.922 5.266 4.340 0.006 0.000 0.266 35 R C -0.340 176.048 176.300 0.146 0.000 1.020 35 R CA -0.288 55.893 56.100 0.135 0.000 0.963 35 R CB 2.295 32.639 30.300 0.073 0.000 1.197 35 R HN 1.119 nan 8.270 nan 0.000 0.481 36 G N -0.286 108.590 108.800 0.128 0.000 2.434 36 G HA2 -0.172 3.792 3.960 0.006 0.000 0.671 36 G HA3 -0.172 3.792 3.960 0.006 0.000 0.671 36 G C 0.120 175.184 174.900 0.273 0.000 1.280 36 G CA -0.630 44.574 45.100 0.173 0.000 0.975 36 G HN 0.841 nan 8.290 nan 0.000 0.510 37 H N 0.025 119.161 119.070 0.110 0.000 2.489 37 H HA -0.085 4.475 4.556 0.007 0.000 0.295 37 H C 2.100 177.538 175.328 0.183 0.000 1.082 37 H CA 1.542 57.669 56.048 0.132 0.000 1.295 37 H CB 0.259 30.084 29.762 0.104 0.000 1.380 37 H HN 0.371 nan 8.280 nan 0.000 0.548 38 N N 0.102 118.993 118.700 0.318 0.000 2.268 38 N HA -0.003 4.741 4.740 0.006 0.000 0.204 38 N C 0.993 176.618 175.510 0.191 0.000 1.124 38 N CA -0.252 52.966 53.050 0.281 0.000 0.838 38 N CB 0.052 38.758 38.487 0.366 0.000 0.994 38 N HN 0.203 nan 8.380 nan 0.000 0.489 39 F N 0.616 120.557 119.950 -0.015 0.000 2.091 39 F HA -0.249 4.282 4.527 0.007 0.000 0.299 39 F C 1.324 176.982 175.800 -0.238 0.000 1.103 39 F CA 1.723 59.602 58.000 -0.203 0.000 1.228 39 F CB -0.181 38.572 39.000 -0.412 0.000 0.984 39 F HN 0.027 nan 8.300 nan 0.000 0.477 40 F N -0.124 119.914 119.950 0.146 0.000 2.113 40 F HA -0.174 4.357 4.527 0.006 0.000 0.297 40 F C 2.904 178.679 175.800 -0.043 0.000 1.103 40 F CA 1.816 59.839 58.000 0.038 0.000 1.248 40 F CB -1.147 37.932 39.000 0.132 0.000 0.999 40 F HN 0.093 nan 8.300 nan 0.000 0.475 41 T N -0.834 113.831 114.554 0.185 0.000 2.896 41 T HA -0.053 4.300 4.350 0.006 0.000 0.263 41 T C 1.883 176.594 174.700 0.019 0.000 1.050 41 T CA 0.848 63.011 62.100 0.105 0.000 1.140 41 T CB -0.216 68.726 68.868 0.123 0.000 0.877 41 T HN 0.033 nan 8.240 nan 0.000 0.457 42 L N 1.159 122.364 121.223 -0.030 0.000 2.313 42 L HA 0.269 4.613 4.340 0.006 0.000 0.214 42 L C 2.959 179.764 176.870 -0.108 0.000 1.119 42 L CA 1.509 56.296 54.840 -0.089 0.000 0.809 42 L CB -1.834 40.141 42.059 -0.141 0.000 0.933 42 L HN 0.516 nan 8.230 nan 0.000 0.449 43 G N 0.182 108.846 108.800 -0.228 0.000 2.459 43 G HA2 -0.259 3.704 3.960 0.006 0.000 0.217 43 G HA3 -0.259 3.704 3.960 0.006 0.000 0.217 43 G C 1.493 176.435 174.900 0.069 0.000 1.183 43 G CA 0.534 45.506 45.100 -0.213 0.000 0.776 43 G HN 0.407 nan 8.290 nan 0.000 0.552 44 E N 0.092 120.307 120.200 0.025 0.000 2.077 44 E HA -0.103 4.251 4.350 0.006 0.000 0.193 44 E C 2.523 179.134 176.600 0.017 0.000 0.989 44 E CA 1.050 57.474 56.400 0.040 0.000 0.800 44 E CB -0.069 29.660 29.700 0.047 0.000 0.746 44 E HN 0.165 nan 8.360 nan 0.000 0.452 45 K N 0.330 120.738 120.400 0.013 0.000 2.063 45 K HA -0.114 4.210 4.320 0.006 0.000 0.208 45 K C 1.951 178.557 176.600 0.009 0.000 1.048 45 K CA 1.259 57.560 56.287 0.024 0.000 0.928 45 K CB -0.034 32.490 32.500 0.040 0.000 0.713 45 K HN 0.060 nan 8.250 nan 0.000 0.442 46 M N 0.938 120.527 119.600 -0.018 0.000 2.159 46 M HA -0.140 4.344 4.480 0.006 0.000 0.263 46 M C 1.235 177.439 176.300 -0.161 0.000 1.063 46 M CA 1.522 56.764 55.300 -0.096 0.000 1.110 46 M CB -0.890 31.679 32.600 -0.052 0.000 1.374 46 M HN 0.111 nan 8.290 nan 0.000 0.411 47 D N 0.830 121.118 120.400 -0.188 0.000 2.117 47 D HA -0.154 4.490 4.640 0.006 0.000 0.197 47 D C 1.550 177.836 176.300 -0.024 0.000 0.987 47 D CA 1.205 55.108 54.000 -0.162 0.000 0.829 47 D CB -0.267 40.459 40.800 -0.123 0.000 0.961 47 D HN 0.306 nan 8.370 nan 0.000 0.460 48 D N 0.235 120.630 120.400 -0.008 0.000 2.123 48 D HA -0.125 4.519 4.640 0.006 0.000 0.196 48 D C 2.185 178.507 176.300 0.036 0.000 0.992 48 D CA 0.398 54.413 54.000 0.025 0.000 0.833 48 D CB -0.292 40.532 40.800 0.041 0.000 0.954 48 D HN 0.121 nan 8.370 nan 0.000 0.455 49 L N -0.255 120.975 121.223 0.011 0.000 2.056 49 L HA -0.121 4.222 4.340 0.006 0.000 0.207 49 L C 2.215 179.095 176.870 0.017 0.000 1.078 49 L CA 1.185 56.047 54.840 0.035 0.000 0.749 49 L CB -0.780 41.215 42.059 -0.105 0.000 0.901 49 L HN 0.059 nan 8.230 nan 0.000 0.433 50 Y N -0.285 119.887 120.300 -0.214 0.000 2.069 50 Y HA -0.393 4.159 4.550 0.004 0.000 0.278 50 Y C 2.689 178.487 175.900 -0.169 0.000 1.175 50 Y CA 2.303 60.231 58.100 -0.287 0.000 1.134 50 Y CB -0.231 38.007 38.460 -0.370 0.000 0.965 50 Y HN 0.193 nan 8.280 nan 0.000 0.498 51 S N -0.311 115.393 115.700 0.007 0.000 2.355 51 S HA -0.222 4.252 4.470 0.006 0.000 0.222 51 S C 1.923 176.455 174.600 -0.113 0.000 1.031 51 S CA 1.298 59.472 58.200 -0.044 0.000 0.993 51 S CB -0.437 62.776 63.200 0.022 0.000 0.859 51 S HN 0.574 nan 8.310 nan 0.000 0.453 52 E N 0.244 120.392 120.200 -0.087 0.000 2.058 52 E HA -0.168 4.186 4.350 0.006 0.000 0.194 52 E C 1.558 177.932 176.600 -0.376 0.000 0.997 52 E CA 1.224 57.508 56.400 -0.193 0.000 0.801 52 E CB -0.163 29.449 29.700 -0.146 0.000 0.746 52 E HN 0.521 nan 8.360 nan 0.000 0.450 53 F N 0.162 119.990 119.950 -0.203 0.000 2.325 53 F HA 0.044 4.575 4.527 0.007 0.000 0.299 53 F C 2.299 177.916 175.800 -0.306 0.000 1.090 53 F CA 0.945 58.805 58.000 -0.234 0.000 1.392 53 F CB -0.516 38.373 39.000 -0.185 0.000 1.053 53 F HN 0.133 nan 8.300 nan 0.000 0.521 54 G N -0.058 108.576 108.800 -0.277 0.000 2.421 54 G HA2 -0.235 3.728 3.960 0.006 0.000 0.216 54 G HA3 -0.235 3.728 3.960 0.006 0.000 0.216 54 G C 1.532 176.313 174.900 -0.199 0.000 1.171 54 G CA 0.867 45.781 45.100 -0.310 0.000 0.775 54 G HN 0.347 nan 8.290 nan 0.000 0.543 55 E N -0.229 119.860 120.200 -0.186 0.000 2.106 55 E HA -0.110 4.244 4.350 0.006 0.000 0.192 55 E C 2.473 178.972 176.600 -0.169 0.000 0.984 55 E CA 0.789 57.106 56.400 -0.139 0.000 0.806 55 E CB -0.116 29.517 29.700 -0.113 0.000 0.750 55 E HN 0.527 nan 8.360 nan 0.000 0.458 56 Q N 0.259 119.870 119.800 -0.316 0.000 2.061 56 Q HA -0.201 4.143 4.340 0.006 0.000 0.204 56 Q C 2.256 178.120 176.000 -0.226 0.000 0.984 56 Q CA 1.388 56.887 55.803 -0.507 0.000 0.846 56 Q CB -0.046 28.219 28.738 -0.787 0.000 0.902 56 Q HN 0.261 nan 8.270 nan 0.000 0.421 57 M N 0.669 120.178 119.600 -0.151 0.000 2.080 57 M HA -0.230 4.254 4.480 0.006 0.000 0.260 57 M C 1.307 177.578 176.300 -0.048 0.000 1.068 57 M CA 1.793 57.041 55.300 -0.087 0.000 1.109 57 M CB -0.614 31.913 32.600 -0.121 0.000 1.342 57 M HN 0.233 nan 8.290 nan 0.000 0.405 58 D N 0.388 120.757 120.400 -0.053 0.000 2.116 58 D HA -0.210 4.434 4.640 0.006 0.000 0.193 58 D C 1.809 178.123 176.300 0.022 0.000 0.998 58 D CA 1.699 55.691 54.000 -0.014 0.000 0.836 58 D CB -0.183 40.606 40.800 -0.018 0.000 0.951 58 D HN 0.556 nan 8.370 nan 0.000 0.449 59 E N -0.066 120.165 120.200 0.051 0.000 2.110 59 E HA -0.114 4.239 4.350 0.006 0.000 0.193 59 E C 2.318 178.996 176.600 0.130 0.000 0.988 59 E CA 0.403 56.873 56.400 0.117 0.000 0.804 59 E CB 0.185 30.029 29.700 0.240 0.000 0.745 59 E HN 0.081 nan 8.360 nan 0.000 0.458 60 V N 1.277 121.278 119.914 0.146 0.000 2.295 60 V HA -0.288 3.836 4.120 0.006 0.000 0.246 60 V C 2.313 178.438 176.094 0.052 0.000 1.049 60 V CA 1.909 64.278 62.300 0.115 0.000 1.024 60 V CB -0.723 31.162 31.823 0.103 0.000 0.648 60 V HN 0.341 nan 8.190 nan 0.000 0.447 61 A N -0.499 122.343 122.820 0.036 0.000 1.933 61 A HA -0.244 4.080 4.320 0.006 0.000 0.218 61 A C 2.163 179.761 177.584 0.023 0.000 1.175 61 A CA 1.931 53.983 52.037 0.026 0.000 0.628 61 A CB -0.443 18.576 19.000 0.032 0.000 0.814 61 A HN 0.640 nan 8.150 nan 0.000 0.444 62 E N -1.219 118.998 120.200 0.028 0.000 2.216 62 E HA -0.131 4.223 4.350 0.006 0.000 0.192 62 E C 2.216 178.825 176.600 0.016 0.000 0.988 62 E CA 0.826 57.238 56.400 0.021 0.000 0.834 62 E CB -0.037 29.677 29.700 0.023 0.000 0.772 62 E HN 0.487 nan 8.360 nan 0.000 0.479 63 R N 1.125 121.638 120.500 0.021 0.000 2.075 63 R HA -0.115 4.229 4.340 0.006 0.000 0.232 63 R C 2.138 178.441 176.300 0.005 0.000 1.126 63 R CA 0.835 56.941 56.100 0.009 0.000 0.963 63 R CB -0.615 29.690 30.300 0.007 0.000 0.858 63 R HN 0.154 nan 8.270 nan 0.000 0.435 64 L N -0.009 121.218 121.223 0.007 0.000 2.012 64 L HA -0.119 4.225 4.340 0.006 0.000 0.210 64 L C 1.708 178.573 176.870 -0.009 0.000 1.073 64 L CA 1.684 56.522 54.840 -0.004 0.000 0.748 64 L CB -0.759 41.291 42.059 -0.016 0.000 0.891 64 L HN 0.239 nan 8.230 nan 0.000 0.431 65 L N 0.093 121.313 121.223 -0.004 0.000 2.013 65 L HA -0.176 4.168 4.340 0.006 0.000 0.212 65 L C 2.668 179.536 176.870 -0.003 0.000 1.073 65 L CA 2.139 56.977 54.840 -0.003 0.000 0.753 65 L CB -1.953 40.108 42.059 0.004 0.000 0.890 65 L HN 0.444 nan 8.230 nan 0.000 0.432 66 A N -0.622 122.197 122.820 -0.002 0.000 2.119 66 A HA -0.053 4.271 4.320 0.006 0.000 0.217 66 A C 1.866 179.446 177.584 -0.006 0.000 1.153 66 A CA 1.114 53.149 52.037 -0.003 0.000 0.692 66 A CB -0.648 18.350 19.000 -0.003 0.000 0.799 66 A HN 0.574 nan 8.150 nan 0.000 0.458 67 I N -5.563 115.003 120.570 -0.007 0.000 3.904 67 I HA 0.529 4.703 4.170 0.006 0.000 0.333 67 I C 1.007 177.118 176.117 -0.009 0.000 1.361 67 I CA 0.497 61.792 61.300 -0.008 0.000 1.116 67 I CB 0.054 38.050 38.000 -0.007 0.000 1.028 67 I HN 0.250 nan 8.210 nan 0.000 0.398 68 G N 0.892 109.687 108.800 -0.009 0.000 2.176 68 G HA2 -0.187 3.776 3.960 0.006 0.000 0.232 68 G HA3 -0.187 3.776 3.960 0.006 0.000 0.232 68 G C 0.490 175.380 174.900 -0.016 0.000 0.986 68 G CA -0.274 44.820 45.100 -0.010 0.000 0.643 68 G HN 0.819 nan 8.290 nan 0.000 0.522 69 G N -0.614 108.173 108.800 -0.022 0.000 2.535 69 G HA2 0.570 4.534 3.960 0.006 0.000 0.303 69 G HA3 0.570 4.534 3.960 0.006 0.000 0.303 69 G C -0.172 174.701 174.900 -0.045 0.000 1.237 69 G CA 0.427 45.504 45.100 -0.038 0.000 0.986 69 G HN 0.818 nan 8.290 nan 0.000 0.494 70 S N 1.910 117.564 115.700 -0.075 0.000 2.653 70 S HA 0.425 4.899 4.470 0.006 0.000 0.272 70 S C -2.535 171.992 174.600 -0.121 0.000 1.221 70 S CA -0.693 57.464 58.200 -0.072 0.000 1.149 70 S CB 1.725 64.890 63.200 -0.058 0.000 1.029 70 S HN 0.476 nan 8.310 nan 0.000 0.481 71 P HA 0.067 nan 4.420 nan 0.000 0.263 71 P C -0.278 177.046 177.300 0.040 0.000 1.195 71 P CA -0.066 63.008 63.100 -0.042 0.000 0.762 71 P CB 0.013 31.737 31.700 0.041 0.000 0.799 72 F N 1.751 121.770 119.950 0.115 0.000 2.635 72 F HA -0.069 4.462 4.527 0.006 0.000 0.379 72 F C 1.619 177.534 175.800 0.192 0.000 1.094 72 F CA 0.647 58.726 58.000 0.131 0.000 1.300 72 F CB -0.007 39.139 39.000 0.243 0.000 1.035 72 F HN 0.386 nan 8.300 nan 0.000 0.581 73 S N -0.059 115.732 115.700 0.152 0.000 2.924 73 S HA 0.266 4.740 4.470 0.006 0.000 0.244 73 S C -0.500 173.988 174.600 -0.187 0.000 0.842 73 S CA -0.064 58.177 58.200 0.067 0.000 1.086 73 S CB 0.074 63.333 63.200 0.098 0.000 1.295 73 S HN 0.772 nan 8.310 nan 0.000 0.500 74 T N -1.535 112.638 114.554 -0.636 0.000 2.853 74 T HA 0.623 4.977 4.350 0.006 0.000 0.311 74 T C 0.521 174.613 174.700 -1.012 0.000 1.307 74 T CA -0.844 60.914 62.100 -0.570 0.000 1.019 74 T CB 0.763 69.447 68.868 -0.306 0.000 1.264 74 T HN -0.055 nan 8.240 nan 0.000 0.497 75 L N 1.198 122.131 121.223 -0.484 0.000 2.079 75 L HA 0.061 4.405 4.340 0.006 0.000 0.210 75 L C 2.781 179.509 176.870 -0.237 0.000 1.081 75 L CA 1.733 56.426 54.840 -0.244 0.000 0.752 75 L CB -0.596 41.446 42.059 -0.027 0.000 0.896 75 L HN 0.824 nan 8.230 nan 0.000 0.433 76 K N -0.032 120.226 120.400 -0.235 0.000 2.057 76 K HA -0.179 4.145 4.320 0.006 0.000 0.206 76 K C 1.957 178.422 176.600 -0.225 0.000 1.050 76 K CA 1.426 57.614 56.287 -0.165 0.000 0.935 76 K CB 0.034 32.460 32.500 -0.124 0.000 0.715 76 K HN 0.392 nan 8.250 nan 0.000 0.439 77 E N -0.409 119.580 120.200 -0.352 0.000 2.106 77 E HA -0.132 4.221 4.350 0.006 0.000 0.192 77 E C 1.878 178.208 176.600 -0.451 0.000 0.984 77 E CA 1.243 57.377 56.400 -0.443 0.000 0.806 77 E CB -0.114 29.334 29.700 -0.420 0.000 0.750 77 E HN 0.358 nan 8.360 nan 0.000 0.458 78 F N 0.672 120.476 119.950 -0.244 0.000 2.146 78 F HA -0.160 4.371 4.527 0.006 0.000 0.298 78 F C 2.310 177.996 175.800 -0.190 0.000 1.096 78 F CA 0.236 58.109 58.000 -0.211 0.000 1.275 78 F CB -0.150 38.794 39.000 -0.094 0.000 1.008 78 F HN -0.012 nan 8.300 nan 0.000 0.480 79 L N 0.255 121.500 121.223 0.037 0.000 2.012 79 L HA -0.245 4.099 4.340 0.006 0.000 0.210 79 L C 2.316 179.153 176.870 -0.055 0.000 1.073 79 L CA 1.613 56.449 54.840 -0.007 0.000 0.748 79 L CB -0.610 41.443 42.059 -0.010 0.000 0.891 79 L HN 0.190 nan 8.230 nan 0.000 0.431 80 E N -0.121 120.012 120.200 -0.113 0.000 2.209 80 E HA -0.209 4.145 4.350 0.006 0.000 0.196 80 E C 1.141 177.675 176.600 -0.111 0.000 0.993 80 E CA 1.346 57.677 56.400 -0.116 0.000 0.819 80 E CB 0.082 29.691 29.700 -0.151 0.000 0.745 80 E HN 0.525 nan 8.360 nan 0.000 0.477 81 N N -1.138 117.463 118.700 -0.165 0.000 2.166 81 N HA 0.165 4.909 4.740 0.006 0.000 0.213 81 N C -0.769 174.730 175.510 -0.019 0.000 1.222 81 N CA 0.003 53.000 53.050 -0.089 0.000 0.900 81 N CB 1.268 39.586 38.487 -0.282 0.000 1.055 81 N HN -0.033 nan 8.380 nan 0.000 0.515 82 A N 0.470 123.246 122.820 -0.073 0.000 2.366 82 A HA 0.357 4.681 4.320 0.006 0.000 0.272 82 A C 1.163 178.748 177.584 0.000 0.000 1.135 82 A CA -0.328 51.632 52.037 -0.130 0.000 0.804 82 A CB 0.295 19.241 19.000 -0.091 0.000 1.064 82 A HN 0.293 nan 8.150 nan 0.000 0.499 83 S N 1.666 117.399 115.700 0.055 0.000 2.470 83 S HA 0.035 4.509 4.470 0.006 0.000 0.225 83 S C 0.584 175.194 174.600 0.015 0.000 1.006 83 S CA 0.334 58.601 58.200 0.112 0.000 0.934 83 S CB -0.449 62.885 63.200 0.223 0.000 0.778 83 S HN 0.452 nan 8.310 nan 0.000 0.517 84 V N 2.787 122.675 119.914 -0.044 0.000 2.572 84 V HA 0.222 4.345 4.120 0.006 0.000 0.291 84 V C 0.221 176.293 176.094 -0.037 0.000 1.039 84 V CA -0.002 62.257 62.300 -0.069 0.000 1.055 84 V CB 0.688 32.443 31.823 -0.113 0.000 0.969 84 V HN 0.419 nan 8.190 nan 0.000 0.482 85 E N 3.464 123.647 120.200 -0.030 0.000 2.214 85 E HA 0.545 4.899 4.350 0.006 0.000 0.274 85 E C -0.335 176.262 176.600 -0.004 0.000 0.977 85 E CA -0.552 55.840 56.400 -0.012 0.000 0.827 85 E CB 1.543 31.236 29.700 -0.012 0.000 1.130 85 E HN 0.866 nan 8.360 nan 0.000 0.394 86 E N 0.781 120.985 120.200 0.007 0.000 2.343 86 E HA 0.799 5.153 4.350 0.006 0.000 0.270 86 E C -1.580 175.031 176.600 0.020 0.000 0.895 86 E CA -1.277 55.135 56.400 0.020 0.000 0.767 86 E CB 1.930 31.649 29.700 0.032 0.000 1.248 86 E HN 0.396 nan 8.360 nan 0.000 0.440 87 A N 2.222 125.058 122.820 0.026 0.000 2.539 87 A HA 0.643 4.967 4.320 0.006 0.000 0.296 87 A C -2.659 174.949 177.584 0.040 0.000 1.073 87 A CA -1.442 50.606 52.037 0.019 0.000 0.700 87 A CB 1.231 20.227 19.000 -0.006 0.000 1.296 87 A HN 0.630 nan 8.150 nan 0.000 0.405 88 P HA 0.127 nan 4.420 nan 0.000 0.271 88 P C -1.115 176.206 177.300 0.035 0.000 1.218 88 P CA 0.139 63.278 63.100 0.064 0.000 0.780 88 P CB 0.314 32.043 31.700 0.048 0.000 0.901 89 Y N 1.946 122.174 120.300 -0.119 0.000 2.486 89 Y HA 0.115 4.670 4.550 0.007 0.000 0.348 89 Y C 1.387 177.140 175.900 -0.245 0.000 1.000 89 Y CA 0.793 58.725 58.100 -0.280 0.000 1.253 89 Y CB 0.505 38.544 38.460 -0.702 0.000 1.140 89 Y HN 0.471 nan 8.280 nan 0.000 0.526 90 T N 1.336 115.694 114.554 -0.327 0.000 3.311 90 T HA 0.169 4.523 4.350 0.006 0.000 0.239 90 T C 0.114 174.654 174.700 -0.266 0.000 0.976 90 T CA -0.339 61.643 62.100 -0.197 0.000 1.283 90 T CB -0.128 68.669 68.868 -0.119 0.000 1.113 90 T HN 0.323 nan 8.240 nan 0.000 0.392 91 K N 3.344 123.545 120.400 -0.332 0.000 2.201 91 K HA 0.479 4.803 4.320 0.006 0.000 0.278 91 K C -2.733 173.623 176.600 -0.406 0.000 1.027 91 K CA -2.168 53.960 56.287 -0.265 0.000 0.909 91 K CB 0.449 32.845 32.500 -0.174 0.000 1.062 91 K HN -0.002 nan 8.250 nan 0.000 0.465 92 P HA -0.119 nan 4.420 nan 0.000 0.268 92 P C -1.279 175.950 177.300 -0.118 0.000 1.171 92 P CA 0.509 63.561 63.100 -0.081 0.000 0.761 92 P CB 0.367 32.087 31.700 0.033 0.000 0.786 93 K N 0.648 121.068 120.400 0.032 0.000 2.469 93 K HA 0.440 4.763 4.320 0.006 0.000 0.254 93 K C -0.369 176.300 176.600 0.115 0.000 0.939 93 K CA -0.680 55.632 56.287 0.043 0.000 0.812 93 K CB 1.676 34.194 32.500 0.029 0.000 1.301 93 K HN 0.264 nan 8.250 nan 0.000 0.433 94 T N 2.087 116.688 114.554 0.078 0.000 2.868 94 T HA 0.019 4.372 4.350 0.006 0.000 0.292 94 T C 1.255 176.024 174.700 0.114 0.000 1.028 94 T CA -0.415 61.738 62.100 0.087 0.000 1.059 94 T CB 0.508 69.413 68.868 0.061 0.000 0.991 94 T HN 0.558 nan 8.240 nan 0.000 0.531 95 M N 1.411 121.090 119.600 0.132 0.000 2.149 95 M HA -0.120 4.364 4.480 0.006 0.000 0.261 95 M C 1.395 177.811 176.300 0.192 0.000 1.064 95 M CA 1.728 57.127 55.300 0.165 0.000 1.102 95 M CB -0.700 32.034 32.600 0.224 0.000 1.369 95 M HN 0.526 nan 8.290 nan 0.000 0.408 96 D N -0.571 119.941 120.400 0.187 0.000 2.097 96 D HA -0.174 4.470 4.640 0.006 0.000 0.195 96 D C 2.039 178.408 176.300 0.116 0.000 0.989 96 D CA 1.334 55.443 54.000 0.182 0.000 0.827 96 D CB -0.437 40.437 40.800 0.122 0.000 0.966 96 D HN 0.535 nan 8.370 nan 0.000 0.456 97 Q N -0.158 119.691 119.800 0.082 0.000 2.124 97 Q HA -0.070 4.273 4.340 0.006 0.000 0.202 97 Q C 2.382 178.410 176.000 0.047 0.000 0.977 97 Q CA 0.713 56.547 55.803 0.052 0.000 0.850 97 Q CB -0.036 28.723 28.738 0.036 0.000 0.901 97 Q HN 0.325 nan 8.270 nan 0.000 0.429 98 L N -0.509 120.751 121.223 0.062 0.000 2.109 98 L HA -0.110 4.234 4.340 0.006 0.000 0.207 98 L C 2.227 179.084 176.870 -0.023 0.000 1.086 98 L CA 0.451 55.313 54.840 0.037 0.000 0.760 98 L CB -0.231 41.863 42.059 0.058 0.000 0.910 98 L HN 0.298 nan 8.230 nan 0.000 0.437 99 M N -0.649 118.945 119.600 -0.009 0.000 2.394 99 M HA -0.143 4.341 4.480 0.006 0.000 0.264 99 M C 1.923 178.199 176.300 -0.039 0.000 1.073 99 M CA 1.371 56.630 55.300 -0.069 0.000 1.111 99 M CB -0.798 31.818 32.600 0.026 0.000 1.401 99 M HN 0.241 nan 8.290 nan 0.000 0.448 100 E N 0.072 120.278 120.200 0.011 0.000 2.122 100 E HA -0.163 4.191 4.350 0.006 0.000 0.190 100 E C 1.541 178.130 176.600 -0.019 0.000 0.977 100 E CA 0.727 57.136 56.400 0.014 0.000 0.820 100 E CB 0.167 29.886 29.700 0.033 0.000 0.770 100 E HN 0.326 nan 8.360 nan 0.000 0.462 101 D N 0.418 120.803 120.400 -0.025 0.000 2.144 101 D HA -0.154 4.490 4.640 0.006 0.000 0.199 101 D C 1.875 178.137 176.300 -0.063 0.000 0.984 101 D CA 0.636 54.615 54.000 -0.035 0.000 0.834 101 D CB -0.012 40.778 40.800 -0.017 0.000 0.955 101 D HN 0.150 nan 8.370 nan 0.000 0.465 102 L N -0.334 120.830 121.223 -0.098 0.000 1.994 102 L HA -0.143 4.201 4.340 0.006 0.000 0.208 102 L C 2.289 179.060 176.870 -0.166 0.000 1.071 102 L CA 1.055 55.807 54.840 -0.147 0.000 0.745 102 L CB -0.335 41.521 42.059 -0.338 0.000 0.892 102 L HN -0.023 nan 8.230 nan 0.000 0.431 103 V N 0.241 120.067 119.914 -0.147 0.000 2.358 103 V HA -0.200 3.924 4.120 0.006 0.000 0.246 103 V C 2.666 178.712 176.094 -0.080 0.000 1.047 103 V CA 1.804 64.054 62.300 -0.083 0.000 1.035 103 V CB -1.028 30.798 31.823 0.006 0.000 0.658 103 V HN 0.678 nan 8.190 nan 0.000 0.452 104 G N -0.694 108.063 108.800 -0.072 0.000 2.442 104 G HA2 -0.247 3.716 3.960 0.006 0.000 0.219 104 G HA3 -0.247 3.716 3.960 0.006 0.000 0.219 104 G C 1.662 176.483 174.900 -0.132 0.000 1.141 104 G CA 1.604 46.660 45.100 -0.074 0.000 0.763 104 G HN 0.493 nan 8.290 nan 0.000 0.554 105 T N 1.176 115.615 114.554 -0.191 0.000 2.857 105 T HA 0.055 4.409 4.350 0.006 0.000 0.266 105 T C 2.425 176.823 174.700 -0.503 0.000 1.048 105 T CA 0.544 62.439 62.100 -0.342 0.000 1.139 105 T CB -0.130 68.511 68.868 -0.379 0.000 0.874 105 T HN 0.151 nan 8.240 nan 0.000 0.455 106 L N 0.821 121.781 121.223 -0.440 0.000 2.012 106 L HA -0.158 4.186 4.340 0.006 0.000 0.210 106 L C 2.750 179.490 176.870 -0.217 0.000 1.073 106 L CA 1.559 56.185 54.840 -0.356 0.000 0.748 106 L CB -0.550 41.421 42.059 -0.147 0.000 0.891 106 L HN 0.331 nan 8.230 nan 0.000 0.431 107 E N 0.011 120.129 120.200 -0.136 0.000 2.051 107 E HA -0.275 4.079 4.350 0.006 0.000 0.192 107 E C 2.198 178.744 176.600 -0.091 0.000 0.991 107 E CA 1.295 57.650 56.400 -0.074 0.000 0.799 107 E CB -0.211 29.466 29.700 -0.039 0.000 0.748 107 E HN 0.396 nan 8.360 nan 0.000 0.449 108 L N 1.019 122.166 121.223 -0.126 0.000 1.971 108 L HA -0.266 4.078 4.340 0.006 0.000 0.215 108 L C 2.299 179.091 176.870 -0.130 0.000 1.072 108 L CA 1.485 56.259 54.840 -0.110 0.000 0.758 108 L CB -0.244 41.737 42.059 -0.131 0.000 0.889 108 L HN 0.153 nan 8.230 nan 0.000 0.433 109 L N -0.485 120.580 121.223 -0.263 0.000 2.013 109 L HA -0.289 4.055 4.340 0.006 0.000 0.212 109 L C 2.876 179.528 176.870 -0.365 0.000 1.073 109 L CA 1.807 56.413 54.840 -0.389 0.000 0.753 109 L CB -0.740 40.952 42.059 -0.611 0.000 0.890 109 L HN 0.372 nan 8.230 nan 0.000 0.432 110 R N 0.279 120.644 120.500 -0.225 0.000 2.112 110 R HA -0.229 4.115 4.340 0.006 0.000 0.242 110 R C 1.866 178.195 176.300 0.047 0.000 1.137 110 R CA 2.382 58.444 56.100 -0.062 0.000 0.944 110 R CB -0.285 30.011 30.300 -0.007 0.000 0.857 110 R HN 0.387 nan 8.270 nan 0.000 0.435 111 D N -0.115 120.306 120.400 0.035 0.000 2.149 111 D HA -0.106 4.538 4.640 0.006 0.000 0.201 111 D C 1.770 178.151 176.300 0.136 0.000 0.972 111 D CA 1.038 55.081 54.000 0.072 0.000 0.835 111 D CB -0.127 40.698 40.800 0.042 0.000 0.966 111 D HN 0.442 nan 8.370 nan 0.000 0.476 112 E N -0.349 119.955 120.200 0.174 0.000 2.106 112 E HA -0.146 4.208 4.350 0.006 0.000 0.192 112 E C 1.863 178.819 176.600 0.592 0.000 0.984 112 E CA 0.490 57.091 56.400 0.336 0.000 0.806 112 E CB -0.014 29.882 29.700 0.327 0.000 0.750 112 E HN 0.285 nan 8.360 nan 0.000 0.458 113 Y N 1.251 121.742 120.300 0.318 0.000 2.224 113 Y HA -0.168 4.385 4.550 0.006 0.000 0.289 113 Y C 2.253 178.231 175.900 0.130 0.000 1.146 113 Y CA 0.660 58.966 58.100 0.343 0.000 1.182 113 Y CB -0.360 38.266 38.460 0.275 0.000 0.983 113 Y HN -0.113 nan 8.280 nan 0.000 0.524 114 K N 0.833 121.383 120.400 0.249 0.000 2.063 114 K HA -0.209 4.115 4.320 0.006 0.000 0.208 114 K C 1.890 178.497 176.600 0.011 0.000 1.048 114 K CA 1.556 57.905 56.287 0.102 0.000 0.928 114 K CB -0.294 32.257 32.500 0.084 0.000 0.713 114 K HN 0.500 nan 8.250 nan 0.000 0.442 115 Q N -1.109 118.704 119.800 0.021 0.000 2.050 115 Q HA -0.106 4.238 4.340 0.006 0.000 0.202 115 Q C 2.124 177.934 176.000 -0.317 0.000 0.980 115 Q CA 1.555 57.315 55.803 -0.071 0.000 0.840 115 Q CB -0.360 28.392 28.738 0.023 0.000 0.898 115 Q HN 0.445 nan 8.270 nan 0.000 0.424 116 G N 0.958 109.348 108.800 -0.684 0.000 2.442 116 G HA2 -0.234 3.729 3.960 0.006 0.000 0.219 116 G HA3 -0.234 3.729 3.960 0.006 0.000 0.219 116 G C 1.391 175.919 174.900 -0.621 0.000 1.141 116 G CA 0.674 44.897 45.100 -1.462 0.000 0.763 116 G HN 0.238 nan 8.290 nan 0.000 0.554 117 I N 0.086 120.471 120.570 -0.308 0.000 2.315 117 I HA -0.093 4.081 4.170 0.006 0.000 0.248 117 I C 2.714 178.740 176.117 -0.150 0.000 1.117 117 I CA 1.071 62.268 61.300 -0.172 0.000 1.404 117 I CB -0.122 37.835 38.000 -0.072 0.000 1.071 117 I HN 0.223 nan 8.210 nan 0.000 0.419 118 E N 0.485 120.597 120.200 -0.147 0.000 2.051 118 E HA -0.210 4.143 4.350 0.006 0.000 0.189 118 E C 2.060 178.589 176.600 -0.118 0.000 0.979 118 E CA 0.817 57.153 56.400 -0.106 0.000 0.803 118 E CB -0.094 29.558 29.700 -0.080 0.000 0.761 118 E HN 0.235 nan 8.360 nan 0.000 0.451 119 L N 0.814 121.938 121.223 -0.164 0.000 1.997 119 L HA -0.247 4.097 4.340 0.006 0.000 0.216 119 L C 2.335 179.126 176.870 -0.132 0.000 1.074 119 L CA 2.105 56.853 54.840 -0.153 0.000 0.763 119 L CB -0.915 41.009 42.059 -0.226 0.000 0.890 119 L HN 0.083 nan 8.230 nan 0.000 0.434 120 T N -1.699 112.755 114.554 -0.168 0.000 2.951 120 T HA -0.144 4.210 4.350 0.006 0.000 0.268 120 T C 1.466 176.110 174.700 -0.092 0.000 1.073 120 T CA 1.258 63.281 62.100 -0.128 0.000 1.134 120 T CB -0.231 68.539 68.868 -0.163 0.000 0.884 120 T HN 0.578 nan 8.240 nan 0.000 0.479 121 D N 0.501 120.846 120.400 -0.091 0.000 2.149 121 D HA -0.002 4.642 4.640 0.006 0.000 0.201 121 D C 2.224 178.492 176.300 -0.055 0.000 0.972 121 D CA 0.998 54.958 54.000 -0.067 0.000 0.835 121 D CB 0.108 40.870 40.800 -0.063 0.000 0.966 121 D HN 0.260 nan 8.370 nan 0.000 0.476 122 K N 0.097 120.463 120.400 -0.057 0.000 2.097 122 K HA -0.074 4.249 4.320 0.006 0.000 0.205 122 K C 1.812 178.389 176.600 -0.039 0.000 1.050 122 K CA 0.894 57.154 56.287 -0.044 0.000 0.938 122 K CB -0.020 32.454 32.500 -0.043 0.000 0.718 122 K HN 0.298 nan 8.250 nan 0.000 0.442 123 E N -0.214 119.959 120.200 -0.045 0.000 2.482 123 E HA -0.020 4.334 4.350 0.006 0.000 0.196 123 E C 0.583 177.164 176.600 -0.033 0.000 1.047 123 E CA 0.242 56.621 56.400 -0.036 0.000 0.869 123 E CB 0.208 29.887 29.700 -0.035 0.000 0.836 123 E HN 0.479 nan 8.360 nan 0.000 0.520 124 G N 2.822 111.600 108.800 -0.037 0.000 2.176 124 G HA2 -0.256 3.707 3.960 0.006 0.000 0.252 124 G HA3 -0.256 3.707 3.960 0.006 0.000 0.252 124 G C -0.184 174.695 174.900 -0.036 0.000 1.024 124 G CA 0.381 45.460 45.100 -0.034 0.000 0.755 124 G HN 0.286 nan 8.290 nan 0.000 0.507 125 D N 0.494 120.869 120.400 -0.042 0.000 2.524 125 D HA 0.326 4.970 4.640 0.006 0.000 0.222 125 D C 1.333 177.603 176.300 -0.051 0.000 1.142 125 D CA -0.485 53.489 54.000 -0.042 0.000 0.973 125 D CB -0.007 40.769 40.800 -0.041 0.000 1.025 125 D HN 0.251 nan 8.370 nan 0.000 0.519 126 D N 1.784 122.156 120.400 -0.046 0.000 2.182 126 D HA -0.133 4.511 4.640 0.006 0.000 0.201 126 D C 1.897 178.161 176.300 -0.060 0.000 0.986 126 D CA 0.806 54.776 54.000 -0.051 0.000 0.847 126 D CB 0.613 41.389 40.800 -0.041 0.000 0.942 126 D HN 0.292 nan 8.370 nan 0.000 0.467 127 V N 1.256 121.136 119.914 -0.057 0.000 2.244 127 V HA -0.204 3.920 4.120 0.006 0.000 0.244 127 V C 2.615 178.654 176.094 -0.091 0.000 1.042 127 V CA 1.850 64.110 62.300 -0.066 0.000 1.006 127 V CB -0.813 30.979 31.823 -0.052 0.000 0.641 127 V HN 0.189 nan 8.190 nan 0.000 0.446 128 T N 0.226 114.731 114.554 -0.081 0.000 2.720 128 T HA -0.236 4.118 4.350 0.006 0.000 0.268 128 T C 1.914 176.537 174.700 -0.128 0.000 1.037 128 T CA 1.733 63.776 62.100 -0.094 0.000 1.144 128 T CB -0.543 68.292 68.868 -0.054 0.000 0.864 128 T HN 0.520 nan 8.240 nan 0.000 0.444 129 N N 1.108 119.742 118.700 -0.111 0.000 2.036 129 N HA -0.214 4.529 4.740 0.006 0.000 0.195 129 N C 1.757 177.190 175.510 -0.127 0.000 1.037 129 N CA 2.145 55.126 53.050 -0.115 0.000 0.855 129 N CB -0.305 38.128 38.487 -0.090 0.000 1.033 129 N HN 0.390 nan 8.380 nan 0.000 0.423 130 D N 0.241 120.568 120.400 -0.121 0.000 2.117 130 D HA -0.155 4.489 4.640 0.006 0.000 0.197 130 D C 2.352 178.530 176.300 -0.203 0.000 0.987 130 D CA 1.122 55.045 54.000 -0.127 0.000 0.829 130 D CB -0.117 40.622 40.800 -0.101 0.000 0.961 130 D HN 0.310 nan 8.370 nan 0.000 0.460 131 M N -0.472 118.964 119.600 -0.274 0.000 2.080 131 M HA -0.175 4.309 4.480 0.006 0.000 0.260 131 M C 1.541 177.390 176.300 -0.752 0.000 1.068 131 M CA 1.194 56.185 55.300 -0.514 0.000 1.109 131 M CB -0.059 32.261 32.600 -0.466 0.000 1.342 131 M HN 0.122 nan 8.290 nan 0.000 0.405 132 L N 0.651 121.593 121.223 -0.468 0.000 2.083 132 L HA -0.160 4.184 4.340 0.006 0.000 0.209 132 L C 2.204 179.009 176.870 -0.109 0.000 1.083 132 L CA 1.717 56.362 54.840 -0.325 0.000 0.752 132 L CB -0.962 40.982 42.059 -0.192 0.000 0.899 132 L HN 0.387 nan 8.230 nan 0.000 0.433 133 I N -0.964 119.543 120.570 -0.105 0.000 2.142 133 I HA -0.319 3.855 4.170 0.006 0.000 0.240 133 I C 2.563 178.694 176.117 0.022 0.000 1.078 133 I CA 1.274 62.566 61.300 -0.014 0.000 1.343 133 I CB -0.526 37.453 38.000 -0.035 0.000 1.046 133 I HN 0.217 nan 8.210 nan 0.000 0.405 134 A N 0.702 123.492 122.820 -0.049 0.000 1.940 134 A HA -0.208 4.116 4.320 0.006 0.000 0.219 134 A C 2.266 179.961 177.584 0.185 0.000 1.176 134 A CA 1.493 53.541 52.037 0.018 0.000 0.631 134 A CB -1.129 17.847 19.000 -0.041 0.000 0.814 134 A HN 0.422 nan 8.150 nan 0.000 0.446 135 F N -0.331 119.670 119.950 0.084 0.000 2.171 135 F HA -0.176 4.354 4.527 0.006 0.000 0.300 135 F C 2.452 178.379 175.800 0.212 0.000 1.090 135 F CA 1.369 59.462 58.000 0.156 0.000 1.293 135 F CB -0.069 39.113 39.000 0.304 0.000 1.013 135 F HN 0.226 nan 8.300 nan 0.000 0.486 136 K N 1.046 121.697 120.400 0.419 0.000 2.097 136 K HA -0.129 4.194 4.320 0.006 0.000 0.205 136 K C 2.183 178.897 176.600 0.190 0.000 1.050 136 K CA 1.030 57.498 56.287 0.301 0.000 0.938 136 K CB -0.199 32.452 32.500 0.252 0.000 0.718 136 K HN 0.157 nan 8.250 nan 0.000 0.442 137 A N 0.272 123.182 122.820 0.149 0.000 1.972 137 A HA -0.156 4.168 4.320 0.006 0.000 0.219 137 A C 2.159 179.792 177.584 0.082 0.000 1.169 137 A CA 2.060 54.154 52.037 0.095 0.000 0.635 137 A CB -0.698 18.342 19.000 0.067 0.000 0.810 137 A HN 0.394 nan 8.150 nan 0.000 0.446 138 S N -0.662 115.090 115.700 0.086 0.000 2.357 138 S HA -0.057 4.417 4.470 0.006 0.000 0.221 138 S C 1.864 176.474 174.600 0.016 0.000 1.031 138 S CA 1.153 59.347 58.200 -0.010 0.000 0.982 138 S CB -0.441 62.745 63.200 -0.022 0.000 0.853 138 S HN 0.476 nan 8.310 nan 0.000 0.458 139 I N 1.852 122.530 120.570 0.180 0.000 2.208 139 I HA -0.199 3.975 4.170 0.006 0.000 0.245 139 I C 2.040 178.283 176.117 0.209 0.000 1.097 139 I CA 1.376 62.833 61.300 0.262 0.000 1.363 139 I CB -0.341 37.779 38.000 0.202 0.000 1.051 139 I HN 0.247 nan 8.210 nan 0.000 0.413 140 D N 0.631 121.128 120.400 0.161 0.000 2.123 140 D HA -0.227 4.417 4.640 0.006 0.000 0.196 140 D C 2.096 178.531 176.300 0.225 0.000 0.992 140 D CA 1.244 55.341 54.000 0.163 0.000 0.833 140 D CB -0.200 40.672 40.800 0.120 0.000 0.954 140 D HN 0.302 nan 8.370 nan 0.000 0.455 141 K N -0.294 120.225 120.400 0.199 0.000 2.097 141 K HA -0.147 4.177 4.320 0.006 0.000 0.205 141 K C 2.046 178.820 176.600 0.290 0.000 1.050 141 K CA 0.977 57.443 56.287 0.299 0.000 0.938 141 K CB 0.091 32.689 32.500 0.164 0.000 0.718 141 K HN 0.127 nan 8.250 nan 0.000 0.442 142 H N 0.528 119.749 119.070 0.251 0.000 2.357 142 H HA -0.056 4.503 4.556 0.005 0.000 0.301 142 H C 2.130 177.640 175.328 0.303 0.000 1.082 142 H CA 1.451 57.657 56.048 0.264 0.000 1.342 142 H CB -0.158 29.838 29.762 0.390 0.000 1.389 142 H HN 0.203 nan 8.280 nan 0.000 0.511 143 I N -0.164 120.639 120.570 0.389 0.000 2.163 143 I HA -0.300 3.874 4.170 0.006 0.000 0.243 143 I C 2.632 178.925 176.117 0.293 0.000 1.085 143 I CA 1.415 62.894 61.300 0.299 0.000 1.347 143 I CB -0.260 37.869 38.000 0.215 0.000 1.044 143 I HN 0.303 nan 8.210 nan 0.000 0.408 144 W N 1.703 123.084 121.300 0.135 0.000 2.355 144 W HA -0.234 4.430 4.660 0.006 0.000 0.309 144 W C 2.271 178.844 176.519 0.089 0.000 1.206 144 W CA 1.495 58.897 57.345 0.095 0.000 1.284 144 W CB -0.556 28.942 29.460 0.062 0.000 1.145 144 W HN 0.001 nan 8.180 nan 0.000 0.502 145 M N -0.623 118.652 119.600 -0.541 0.000 2.067 145 M HA -0.145 4.339 4.480 0.006 0.000 0.260 145 M C 2.208 178.242 176.300 -0.444 0.000 1.069 145 M CA 1.963 56.754 55.300 -0.847 0.000 1.117 145 M CB -1.066 31.056 32.600 -0.795 0.000 1.334 145 M HN -0.044 nan 8.290 nan 0.000 0.407 146 F N 0.531 120.433 119.950 -0.080 0.000 2.234 146 F HA -0.135 4.395 4.527 0.006 0.000 0.299 146 F C 2.477 178.329 175.800 0.086 0.000 1.087 146 F CA 0.944 58.940 58.000 -0.005 0.000 1.340 146 F CB -0.319 38.660 39.000 -0.035 0.000 1.031 146 F HN 0.003 nan 8.300 nan 0.000 0.500 147 K N 0.297 120.824 120.400 0.211 0.000 2.097 147 K HA -0.093 4.231 4.320 0.006 0.000 0.205 147 K C 2.322 179.000 176.600 0.130 0.000 1.050 147 K CA 1.160 57.552 56.287 0.174 0.000 0.938 147 K CB -0.683 31.920 32.500 0.171 0.000 0.718 147 K HN 0.257 nan 8.250 nan 0.000 0.442 148 A N 1.051 123.902 122.820 0.053 0.000 1.902 148 A HA -0.174 4.150 4.320 0.006 0.000 0.217 148 A C 2.048 179.658 177.584 0.043 0.000 1.181 148 A CA 1.202 53.254 52.037 0.025 0.000 0.623 148 A CB -0.790 18.153 19.000 -0.095 0.000 0.818 148 A HN 0.345 nan 8.150 nan 0.000 0.443 149 F N 0.615 120.517 119.950 -0.080 0.000 2.154 149 F HA -0.139 4.392 4.527 0.007 0.000 0.301 149 F C 1.321 177.134 175.800 0.022 0.000 1.087 149 F CA 1.708 59.688 58.000 -0.034 0.000 1.274 149 F CB -0.107 38.876 39.000 -0.028 0.000 1.009 149 F HN 0.119 nan 8.300 nan 0.000 0.485 150 L N 0.086 121.414 121.223 0.175 0.000 2.645 150 L HA 0.303 4.647 4.340 0.006 0.000 0.234 150 L C 1.601 178.479 176.870 0.013 0.000 1.165 150 L CA 0.491 55.377 54.840 0.077 0.000 0.944 150 L CB -0.740 41.428 42.059 0.183 0.000 1.149 150 L HN 0.410 nan 8.230 nan 0.000 0.446 151 G N -0.028 108.766 108.800 -0.010 0.000 2.159 151 G HA2 -0.268 3.696 3.960 0.006 0.000 0.256 151 G HA3 -0.268 3.696 3.960 0.006 0.000 0.256 151 G C 0.274 175.196 174.900 0.037 0.000 0.977 151 G CA 0.050 45.149 45.100 -0.001 0.000 0.652 151 G HN 0.412 nan 8.290 nan 0.000 0.531 152 K N 0.112 120.552 120.400 0.065 0.000 2.221 152 K HA 0.766 5.090 4.320 0.006 0.000 0.243 152 K C 0.495 177.161 176.600 0.111 0.000 0.968 152 K CA -0.275 56.060 56.287 0.080 0.000 0.846 152 K CB 1.961 34.509 32.500 0.081 0.000 1.141 152 K HN 0.459 nan 8.250 nan 0.000 0.434 153 A N 2.240 125.123 122.820 0.105 0.000 2.386 153 A HA 0.209 4.533 4.320 0.006 0.000 0.248 153 A C -1.729 175.940 177.584 0.142 0.000 1.082 153 A CA -1.073 51.040 52.037 0.127 0.000 0.789 153 A CB -0.211 18.842 19.000 0.088 0.000 1.025 153 A HN 0.477 nan 8.150 nan 0.000 0.490 154 P HA -0.138 nan 4.420 nan 0.000 0.215 154 P C 0.517 177.893 177.300 0.127 0.000 1.157 154 P CA 1.365 64.579 63.100 0.189 0.000 0.874 154 P CB 0.005 31.827 31.700 0.203 0.000 0.790 155 L N -2.080 119.198 121.223 0.093 0.000 2.928 155 L HA 0.310 4.654 4.340 0.006 0.000 0.246 155 L C 0.965 177.868 176.870 0.055 0.000 1.239 155 L CA -0.161 54.720 54.840 0.068 0.000 1.035 155 L CB -0.122 41.969 42.059 0.054 0.000 1.360 155 L HN 0.029 nan 8.230 nan 0.000 0.529 156 E N 0.000 120.237 120.200 0.061 0.000 2.725 156 E HA 0.000 4.354 4.350 0.006 0.000 0.291 156 E CA 0.000 56.430 56.400 0.050 0.000 0.976 156 E CB 0.000 29.732 29.700 0.054 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440