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 3kx9_1_B DATA FIRST_RESID 3 DATA SEQUENCE SISEKMVEAL NRQINAEIYS AYLYLSMASY FDSIGLKGFS NWMRVQWQEE DATA SEQUENCE LMHAMKMFDF VSERGGRVKL YAVEEPPSEW DSPLAAFEHV YEHEVNVTKR DATA SEQUENCE IHELVEMAMQ EKDFATYNFL QWYVAEQVEE EASALDIVEK LRLIGEDKRA DATA SEQUENCE LLFLDKELSL RQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.552 174.600 -0.080 0.000 1.055 3 S CA 0.000 58.152 58.200 -0.081 0.000 1.107 3 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 4 I N 4.616 125.121 120.570 -0.108 0.000 2.648 4 I HA 0.296 4.466 4.170 -0.001 0.000 0.284 4 I C 0.787 176.868 176.117 -0.061 0.000 1.153 4 I CA 0.149 61.397 61.300 -0.088 0.000 1.426 4 I CB 0.846 38.766 38.000 -0.133 0.000 1.381 4 I HN 0.764 nan 8.210 nan 0.000 0.571 5 S N 4.593 120.270 115.700 -0.037 0.000 2.579 5 S HA 0.029 4.498 4.470 -0.001 0.000 0.275 5 S C 0.950 175.537 174.600 -0.023 0.000 1.345 5 S CA -0.263 57.920 58.200 -0.029 0.000 1.031 5 S CB 1.525 64.712 63.200 -0.021 0.000 0.892 5 S HN 0.800 nan 8.310 nan 0.000 0.529 6 E N 1.789 121.977 120.200 -0.020 0.000 2.085 6 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 6 E C 1.850 178.450 176.600 0.000 0.000 0.994 6 E CA 1.938 58.330 56.400 -0.013 0.000 0.801 6 E CB -0.362 29.332 29.700 -0.011 0.000 0.743 6 E HN 0.812 nan 8.360 nan 0.000 0.453 7 K N -0.929 119.472 120.400 0.002 0.000 2.057 7 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 7 K C 2.072 178.684 176.600 0.020 0.000 1.049 7 K CA 1.707 57.999 56.287 0.009 0.000 0.931 7 K CB -0.217 32.286 32.500 0.006 0.000 0.714 7 K HN 0.161 nan 8.250 nan 0.000 0.440 8 M N 0.044 119.657 119.600 0.022 0.000 2.200 8 M HA -0.081 4.399 4.480 -0.001 0.000 0.265 8 M C 1.604 177.930 176.300 0.043 0.000 1.066 8 M CA 1.282 56.607 55.300 0.041 0.000 1.127 8 M CB 0.029 32.660 32.600 0.052 0.000 1.379 8 M HN -0.022 nan 8.290 nan 0.000 0.420 9 V N 0.238 120.163 119.914 0.019 0.000 2.332 9 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 9 V C 2.165 178.285 176.094 0.042 0.000 1.055 9 V CA 2.254 64.560 62.300 0.010 0.000 1.038 9 V CB -0.858 30.951 31.823 -0.023 0.000 0.651 9 V HN 0.514 nan 8.190 nan 0.000 0.450 10 E N -0.025 120.204 120.200 0.049 0.000 2.077 10 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 10 E C 2.320 178.964 176.600 0.073 0.000 0.989 10 E CA 1.359 57.804 56.400 0.075 0.000 0.800 10 E CB -0.374 29.355 29.700 0.048 0.000 0.746 10 E HN 0.607 nan 8.360 nan 0.000 0.452 11 A N 0.831 123.682 122.820 0.053 0.000 1.898 11 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 11 A C 2.159 179.781 177.584 0.065 0.000 1.181 11 A CA 1.023 53.090 52.037 0.049 0.000 0.620 11 A CB -0.564 18.462 19.000 0.043 0.000 0.819 11 A HN 0.137 nan 8.150 nan 0.000 0.442 12 L N -0.325 120.944 121.223 0.076 0.000 2.056 12 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 12 L C 2.193 179.124 176.870 0.102 0.000 1.078 12 L CA 1.074 55.966 54.840 0.086 0.000 0.749 12 L CB -0.659 41.468 42.059 0.113 0.000 0.901 12 L HN 0.344 nan 8.230 nan 0.000 0.433 13 N N -0.096 118.672 118.700 0.114 0.000 2.205 13 N HA -0.157 4.583 4.740 -0.001 0.000 0.186 13 N C 1.923 177.575 175.510 0.237 0.000 1.015 13 N CA 0.893 54.044 53.050 0.167 0.000 0.862 13 N CB -0.243 38.364 38.487 0.200 0.000 0.986 13 N HN 0.187 nan 8.380 nan 0.000 0.429 14 R N 0.840 121.446 120.500 0.177 0.000 2.081 14 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 14 R C 2.092 178.462 176.300 0.116 0.000 1.131 14 R CA 1.016 57.188 56.100 0.120 0.000 0.960 14 R CB -0.657 29.668 30.300 0.041 0.000 0.856 14 R HN 0.318 nan 8.270 nan 0.000 0.436 15 Q N 0.838 120.695 119.800 0.095 0.000 2.119 15 Q HA -0.009 4.330 4.340 -0.001 0.000 0.201 15 Q C 2.054 178.127 176.000 0.121 0.000 0.972 15 Q CA 1.320 57.172 55.803 0.082 0.000 0.847 15 Q CB -0.288 28.463 28.738 0.021 0.000 0.903 15 Q HN 0.339 nan 8.270 nan 0.000 0.433 16 I N 0.516 121.171 120.570 0.141 0.000 2.151 16 I HA -0.333 3.837 4.170 -0.001 0.000 0.243 16 I C 2.130 178.358 176.117 0.184 0.000 1.080 16 I CA 1.597 63.004 61.300 0.179 0.000 1.339 16 I CB -0.425 37.695 38.000 0.200 0.000 1.039 16 I HN 0.353 nan 8.210 nan 0.000 0.409 17 N N 0.818 119.634 118.700 0.194 0.000 2.120 17 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 17 N C 1.814 177.450 175.510 0.211 0.000 1.024 17 N CA 1.531 54.701 53.050 0.201 0.000 0.852 17 N CB -0.078 38.546 38.487 0.228 0.000 1.003 17 N HN 0.341 nan 8.380 nan 0.000 0.424 18 A N 0.577 123.514 122.820 0.195 0.000 1.933 18 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 18 A C 1.969 179.723 177.584 0.283 0.000 1.175 18 A CA 1.273 53.453 52.037 0.237 0.000 0.628 18 A CB -0.447 18.656 19.000 0.172 0.000 0.814 18 A HN 0.381 nan 8.150 nan 0.000 0.444 19 E N -0.171 120.171 120.200 0.236 0.000 2.107 19 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 19 E C 1.965 178.679 176.600 0.190 0.000 0.982 19 E CA 0.888 57.433 56.400 0.242 0.000 0.809 19 E CB -0.290 29.569 29.700 0.265 0.000 0.756 19 E HN 0.725 nan 8.360 nan 0.000 0.459 20 I N 0.496 121.169 120.570 0.172 0.000 2.252 20 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 20 I C 2.537 178.757 176.117 0.172 0.000 1.102 20 I CA 0.982 62.355 61.300 0.121 0.000 1.385 20 I CB -0.322 37.732 38.000 0.091 0.000 1.064 20 I HN 0.043 nan 8.210 nan 0.000 0.414 21 Y N 1.676 122.050 120.300 0.124 0.000 2.165 21 Y HA -0.307 4.243 4.550 -0.001 0.000 0.286 21 Y C 2.732 178.685 175.900 0.088 0.000 1.155 21 Y CA 1.811 59.999 58.100 0.146 0.000 1.164 21 Y CB -0.357 38.184 38.460 0.134 0.000 0.978 21 Y HN 0.060 nan 8.280 nan 0.000 0.513 22 S N 0.367 116.064 115.700 -0.005 0.000 2.356 22 S HA -0.229 4.241 4.470 -0.001 0.000 0.223 22 S C 2.321 176.647 174.600 -0.457 0.000 1.032 22 S CA 1.156 59.196 58.200 -0.267 0.000 1.005 22 S CB -0.950 62.356 63.200 0.176 0.000 0.867 22 S HN 0.662 nan 8.310 nan 0.000 0.449 23 A N 0.657 123.458 122.820 -0.032 0.000 1.892 23 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 23 A C 2.013 179.825 177.584 0.380 0.000 1.188 23 A CA 1.775 53.936 52.037 0.207 0.000 0.631 23 A CB -1.001 18.075 19.000 0.127 0.000 0.822 23 A HN 0.537 nan 8.150 nan 0.000 0.447 24 Y N -0.305 120.028 120.300 0.056 0.000 2.242 24 Y HA -0.102 4.448 4.550 -0.001 0.000 0.291 24 Y C 2.087 177.845 175.900 -0.237 0.000 1.137 24 Y CA 1.175 59.268 58.100 -0.012 0.000 1.181 24 Y CB -0.461 37.977 38.460 -0.037 0.000 0.989 24 Y HN 0.287 nan 8.280 nan 0.000 0.527 25 L N -0.808 120.122 121.223 -0.488 0.000 2.046 25 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 25 L C 1.915 178.639 176.870 -0.244 0.000 1.077 25 L CA 1.917 56.432 54.840 -0.542 0.000 0.747 25 L CB -1.222 40.299 42.059 -0.896 0.000 0.896 25 L HN 0.144 nan 8.230 nan 0.000 0.432 26 Y N -1.038 119.216 120.300 -0.077 0.000 2.242 26 Y HA -0.146 4.403 4.550 -0.001 0.000 0.291 26 Y C 2.359 178.242 175.900 -0.029 0.000 1.137 26 Y CA 0.931 59.027 58.100 -0.006 0.000 1.181 26 Y CB -1.068 37.454 38.460 0.102 0.000 0.989 26 Y HN 0.215 nan 8.280 nan 0.000 0.527 27 L N -0.668 120.573 121.223 0.029 0.000 2.046 27 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 27 L C 2.590 179.341 176.870 -0.199 0.000 1.077 27 L CA 1.964 56.654 54.840 -0.251 0.000 0.747 27 L CB -1.102 40.568 42.059 -0.648 0.000 0.896 27 L HN 0.188 nan 8.230 nan 0.000 0.432 28 S N -1.191 114.391 115.700 -0.196 0.000 2.368 28 S HA -0.209 4.260 4.470 -0.001 0.000 0.225 28 S C 2.032 176.677 174.600 0.076 0.000 1.030 28 S CA 1.603 59.747 58.200 -0.094 0.000 0.999 28 S CB -0.217 62.934 63.200 -0.083 0.000 0.844 28 S HN 0.505 nan 8.310 nan 0.000 0.459 29 M N 0.820 120.423 119.600 0.006 0.000 2.213 29 M HA -0.072 4.407 4.480 -0.001 0.000 0.263 29 M C 2.414 178.771 176.300 0.095 0.000 1.062 29 M CA 1.360 56.567 55.300 -0.155 0.000 1.105 29 M CB -0.522 31.887 32.600 -0.319 0.000 1.385 29 M HN 0.493 nan 8.290 nan 0.000 0.417 30 A N -0.483 122.419 122.820 0.135 0.000 1.940 30 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 30 A C 2.255 179.910 177.584 0.117 0.000 1.176 30 A CA 2.268 54.409 52.037 0.173 0.000 0.631 30 A CB -0.881 18.154 19.000 0.058 0.000 0.814 30 A HN 0.487 nan 8.150 nan 0.000 0.446 31 S N -1.830 113.902 115.700 0.053 0.000 2.368 31 S HA -0.200 4.270 4.470 -0.001 0.000 0.224 31 S C 1.934 176.580 174.600 0.077 0.000 1.029 31 S CA 1.600 59.824 58.200 0.039 0.000 0.988 31 S CB -0.592 62.611 63.200 0.005 0.000 0.838 31 S HN 0.691 nan 8.310 nan 0.000 0.462 32 Y N 1.273 121.562 120.300 -0.017 0.000 2.097 32 Y HA -0.129 4.421 4.550 -0.001 0.000 0.282 32 Y C 1.732 177.551 175.900 -0.135 0.000 1.152 32 Y CA 1.928 59.982 58.100 -0.076 0.000 1.136 32 Y CB -1.017 37.404 38.460 -0.066 0.000 0.975 32 Y HN 0.375 nan 8.280 nan 0.000 0.498 33 F N 0.616 120.432 119.950 -0.222 0.000 2.171 33 F HA -0.228 4.298 4.527 -0.001 0.000 0.300 33 F C 2.250 177.937 175.800 -0.189 0.000 1.090 33 F CA 1.357 59.172 58.000 -0.307 0.000 1.293 33 F CB -0.331 38.636 39.000 -0.055 0.000 1.013 33 F HN 0.087 nan 8.300 nan 0.000 0.486 34 D N -0.164 120.280 120.400 0.072 0.000 2.123 34 D HA -0.170 4.470 4.640 -0.001 0.000 0.196 34 D C 2.407 178.693 176.300 -0.023 0.000 0.992 34 D CA 1.792 55.811 54.000 0.032 0.000 0.833 34 D CB -0.571 40.247 40.800 0.031 0.000 0.954 34 D HN 0.273 nan 8.370 nan 0.000 0.455 35 S N 0.627 116.289 115.700 -0.063 0.000 2.423 35 S HA -0.129 4.341 4.470 -0.001 0.000 0.231 35 S C 1.932 176.477 174.600 -0.093 0.000 1.014 35 S CA 0.649 58.812 58.200 -0.062 0.000 0.965 35 S CB -0.621 62.557 63.200 -0.036 0.000 0.785 35 S HN 0.528 nan 8.310 nan 0.000 0.495 36 I N -2.779 117.689 120.570 -0.170 0.000 3.904 36 I HA 0.573 4.742 4.170 -0.001 0.000 0.333 36 I C 1.183 177.257 176.117 -0.070 0.000 1.361 36 I CA 0.011 61.224 61.300 -0.144 0.000 1.116 36 I CB -0.541 37.308 38.000 -0.252 0.000 1.028 36 I HN 0.329 nan 8.210 nan 0.000 0.398 37 G N 2.487 111.266 108.800 -0.035 0.000 2.176 37 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.252 37 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.252 37 G C -0.064 174.852 174.900 0.026 0.000 1.024 37 G CA 0.178 45.278 45.100 0.000 0.000 0.755 37 G HN 0.467 nan 8.290 nan 0.000 0.507 38 L N -0.380 120.873 121.223 0.051 0.000 2.360 38 L HA 0.428 4.768 4.340 -0.001 0.000 0.265 38 L C 1.403 178.357 176.870 0.139 0.000 1.066 38 L CA -0.832 54.071 54.840 0.105 0.000 0.929 38 L CB 1.139 43.239 42.059 0.068 0.000 1.306 38 L HN -0.036 nan 8.230 nan 0.000 0.434 39 K N 1.417 121.875 120.400 0.097 0.000 2.296 39 K HA 0.030 4.350 4.320 -0.001 0.000 0.200 39 K C 1.910 178.553 176.600 0.072 0.000 1.048 39 K CA 0.838 57.173 56.287 0.080 0.000 0.966 39 K CB 0.049 32.579 32.500 0.049 0.000 0.754 39 K HN 0.631 nan 8.250 nan 0.000 0.466 40 G N -0.378 108.457 108.800 0.057 0.000 2.394 40 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.214 40 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.214 40 G C 1.262 176.134 174.900 -0.046 0.000 1.176 40 G CA 0.354 45.445 45.100 -0.015 0.000 0.786 40 G HN 0.180 nan 8.290 nan 0.000 0.533 41 F N 1.358 121.181 119.950 -0.212 0.000 2.161 41 F HA -0.086 4.440 4.527 -0.001 0.000 0.300 41 F C 3.116 178.803 175.800 -0.189 0.000 1.089 41 F CA 1.491 59.227 58.000 -0.440 0.000 1.282 41 F CB -0.386 37.845 39.000 -1.283 0.000 1.010 41 F HN 0.191 nan 8.300 nan 0.000 0.485 42 S N -0.051 115.739 115.700 0.150 0.000 2.356 42 S HA -0.257 4.213 4.470 -0.001 0.000 0.223 42 S C 2.039 176.743 174.600 0.174 0.000 1.032 42 S CA 1.659 59.992 58.200 0.221 0.000 1.005 42 S CB -0.577 62.730 63.200 0.179 0.000 0.867 42 S HN 0.464 nan 8.310 nan 0.000 0.449 43 N N -0.072 118.703 118.700 0.124 0.000 2.060 43 N HA -0.203 4.537 4.740 -0.001 0.000 0.195 43 N C 1.394 176.984 175.510 0.133 0.000 1.028 43 N CA 2.077 55.187 53.050 0.101 0.000 0.861 43 N CB -0.639 37.885 38.487 0.063 0.000 1.029 43 N HN 0.660 nan 8.380 nan 0.000 0.428 44 W N 0.324 121.609 121.300 -0.024 0.000 2.338 44 W HA -0.140 4.520 4.660 -0.001 0.000 0.304 44 W C 2.030 178.563 176.519 0.024 0.000 1.212 44 W CA 1.481 58.818 57.345 -0.013 0.000 1.264 44 W CB -0.128 29.315 29.460 -0.028 0.000 1.142 44 W HN 0.097 nan 8.180 nan 0.000 0.512 45 M N 0.087 119.928 119.600 0.401 0.000 2.175 45 M HA -0.108 4.372 4.480 -0.001 0.000 0.264 45 M C 1.918 178.314 176.300 0.160 0.000 1.063 45 M CA 1.680 57.157 55.300 0.295 0.000 1.119 45 M CB -1.387 31.415 32.600 0.338 0.000 1.377 45 M HN 0.083 nan 8.290 nan 0.000 0.415 46 R N -0.526 120.052 120.500 0.131 0.000 2.075 46 R HA -0.057 4.283 4.340 -0.001 0.000 0.232 46 R C 2.271 178.651 176.300 0.133 0.000 1.126 46 R CA 1.022 57.214 56.100 0.152 0.000 0.963 46 R CB -0.581 29.779 30.300 0.099 0.000 0.858 46 R HN 0.167 nan 8.270 nan 0.000 0.435 47 V N 0.858 120.762 119.914 -0.016 0.000 2.358 47 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 47 V C 2.301 178.275 176.094 -0.199 0.000 1.047 47 V CA 1.808 64.042 62.300 -0.109 0.000 1.035 47 V CB -0.448 31.299 31.823 -0.127 0.000 0.658 47 V HN 0.242 nan 8.190 nan 0.000 0.452 48 Q N -0.158 119.470 119.800 -0.286 0.000 2.124 48 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 48 Q C 2.022 178.026 176.000 0.007 0.000 0.977 48 Q CA 2.137 57.760 55.803 -0.301 0.000 0.850 48 Q CB -0.480 27.904 28.738 -0.589 0.000 0.901 48 Q HN 0.822 nan 8.270 nan 0.000 0.429 49 W N 0.723 121.984 121.300 -0.066 0.000 2.358 49 W HA -0.223 4.437 4.660 -0.001 0.000 0.303 49 W C 1.131 177.550 176.519 -0.166 0.000 1.208 49 W CA 1.671 59.004 57.345 -0.021 0.000 1.274 49 W CB -0.399 29.067 29.460 0.010 0.000 1.138 49 W HN 0.278 nan 8.180 nan 0.000 0.515 50 Q N 0.560 120.017 119.800 -0.571 0.000 2.119 50 Q HA -0.181 4.158 4.340 -0.001 0.000 0.201 50 Q C 2.225 177.782 176.000 -0.739 0.000 0.972 50 Q CA 1.953 57.161 55.803 -0.991 0.000 0.847 50 Q CB -0.368 27.457 28.738 -1.521 0.000 0.903 50 Q HN 0.447 nan 8.270 nan 0.000 0.433 51 E N 0.530 120.466 120.200 -0.440 0.000 2.077 51 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 51 E C 1.969 178.244 176.600 -0.542 0.000 0.989 51 E CA 0.772 57.014 56.400 -0.263 0.000 0.800 51 E CB 0.109 29.719 29.700 -0.150 0.000 0.746 51 E HN 0.295 nan 8.360 nan 0.000 0.452 52 E N 0.760 120.755 120.200 -0.342 0.000 2.110 52 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 52 E C 2.285 178.791 176.600 -0.156 0.000 0.988 52 E CA 0.672 56.957 56.400 -0.190 0.000 0.804 52 E CB -0.210 29.534 29.700 0.072 0.000 0.745 52 E HN 0.328 nan 8.360 nan 0.000 0.458 53 L N 0.077 121.126 121.223 -0.289 0.000 2.093 53 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 53 L C 2.504 179.280 176.870 -0.156 0.000 1.085 53 L CA 0.727 55.397 54.840 -0.285 0.000 0.755 53 L CB -0.429 41.306 42.059 -0.540 0.000 0.904 53 L HN 0.138 nan 8.230 nan 0.000 0.435 54 M N -0.650 118.864 119.600 -0.144 0.000 2.086 54 M HA -0.203 4.276 4.480 -0.001 0.000 0.261 54 M C 2.251 178.638 176.300 0.145 0.000 1.067 54 M CA 1.819 57.130 55.300 0.017 0.000 1.116 54 M CB -1.462 31.214 32.600 0.127 0.000 1.348 54 M HN 0.344 nan 8.290 nan 0.000 0.407 55 H N -0.440 118.702 119.070 0.120 0.000 2.387 55 H HA -0.051 4.505 4.556 -0.001 0.000 0.299 55 H C 2.061 177.559 175.328 0.284 0.000 1.099 55 H CA 0.935 57.111 56.048 0.214 0.000 1.315 55 H CB -0.016 29.960 29.762 0.356 0.000 1.380 55 H HN 0.460 nan 8.280 nan 0.000 0.513 56 A N 1.311 124.313 122.820 0.304 0.000 1.902 56 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 56 A C 2.300 180.022 177.584 0.231 0.000 1.181 56 A CA 1.396 53.578 52.037 0.242 0.000 0.623 56 A CB -0.288 18.790 19.000 0.130 0.000 0.818 56 A HN 0.212 nan 8.150 nan 0.000 0.443 57 M N -0.321 119.357 119.600 0.129 0.000 2.229 57 M HA -0.098 4.381 4.480 -0.001 0.000 0.264 57 M C 2.054 178.487 176.300 0.221 0.000 1.063 57 M CA 1.787 57.144 55.300 0.095 0.000 1.114 57 M CB -1.074 31.501 32.600 -0.041 0.000 1.387 57 M HN 0.609 nan 8.290 nan 0.000 0.420 58 K N 0.212 120.742 120.400 0.218 0.000 2.057 58 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 58 K C 2.063 178.924 176.600 0.434 0.000 1.049 58 K CA 1.334 57.765 56.287 0.240 0.000 0.931 58 K CB -0.080 32.455 32.500 0.058 0.000 0.714 58 K HN 0.237 nan 8.250 nan 0.000 0.440 59 M N -0.125 119.770 119.600 0.491 0.000 2.156 59 M HA -0.077 4.403 4.480 -0.001 0.000 0.264 59 M C 1.858 178.344 176.300 0.311 0.000 1.067 59 M CA 1.222 56.796 55.300 0.456 0.000 1.131 59 M CB -0.161 32.637 32.600 0.330 0.000 1.368 59 M HN 0.221 nan 8.290 nan 0.000 0.416 60 F N 1.525 121.558 119.950 0.138 0.000 2.063 60 F HA -0.355 4.172 4.527 -0.001 0.000 0.298 60 F C 1.670 177.492 175.800 0.038 0.000 1.109 60 F CA 2.312 60.352 58.000 0.067 0.000 1.212 60 F CB -0.331 38.698 39.000 0.047 0.000 0.973 60 F HN 0.239 nan 8.300 nan 0.000 0.480 61 D N -0.269 120.329 120.400 0.330 0.000 2.144 61 D HA -0.204 4.436 4.640 -0.001 0.000 0.199 61 D C 1.996 178.305 176.300 0.016 0.000 0.984 61 D CA 1.353 55.455 54.000 0.170 0.000 0.834 61 D CB -0.757 40.151 40.800 0.181 0.000 0.955 61 D HN 0.383 nan 8.370 nan 0.000 0.465 62 F N 1.496 121.344 119.950 -0.169 0.000 2.102 62 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 62 F C 2.187 177.795 175.800 -0.319 0.000 1.105 62 F CA 1.026 58.781 58.000 -0.409 0.000 1.239 62 F CB -0.358 37.998 39.000 -1.074 0.000 0.991 62 F HN -0.222 nan 8.300 nan 0.000 0.474 63 V N -0.412 119.360 119.914 -0.236 0.000 2.282 63 V HA -0.341 3.778 4.120 -0.001 0.000 0.249 63 V C 2.685 178.574 176.094 -0.341 0.000 1.057 63 V CA 2.196 64.318 62.300 -0.297 0.000 1.032 63 V CB -1.206 30.515 31.823 -0.170 0.000 0.645 63 V HN 0.544 nan 8.190 nan 0.000 0.447 64 S N -0.854 114.662 115.700 -0.308 0.000 2.383 64 S HA -0.245 4.225 4.470 -0.001 0.000 0.227 64 S C 2.085 176.545 174.600 -0.234 0.000 1.026 64 S CA 1.827 59.868 58.200 -0.265 0.000 0.981 64 S CB -0.292 62.758 63.200 -0.251 0.000 0.818 64 S HN 0.740 nan 8.310 nan 0.000 0.472 65 E N 0.385 120.429 120.200 -0.260 0.000 2.153 65 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 65 E C 1.628 178.051 176.600 -0.295 0.000 0.988 65 E CA 0.742 56.996 56.400 -0.242 0.000 0.811 65 E CB -0.013 29.547 29.700 -0.234 0.000 0.746 65 E HN 0.378 nan 8.360 nan 0.000 0.466 66 R N -0.568 119.670 120.500 -0.436 0.000 2.319 66 R HA 0.063 4.402 4.340 -0.001 0.000 0.204 66 R C 1.065 177.218 176.300 -0.245 0.000 0.954 66 R CA 0.726 56.596 56.100 -0.383 0.000 1.066 66 R CB 0.328 30.307 30.300 -0.534 0.000 0.991 66 R HN 0.357 nan 8.270 nan 0.000 0.486 67 G N 0.511 109.184 108.800 -0.212 0.000 2.136 67 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.242 67 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.242 67 G C 0.406 175.217 174.900 -0.149 0.000 0.989 67 G CA 0.064 45.072 45.100 -0.154 0.000 0.682 67 G HN 0.581 nan 8.290 nan 0.000 0.522 68 G N -0.879 107.811 108.800 -0.183 0.000 2.477 68 G HA2 0.640 4.599 3.960 -0.001 0.000 0.304 68 G HA3 0.640 4.599 3.960 -0.001 0.000 0.304 68 G C -0.178 174.622 174.900 -0.167 0.000 1.175 68 G CA -0.513 44.492 45.100 -0.158 0.000 0.907 68 G HN 0.564 nan 8.290 nan 0.000 0.509 69 R N 0.391 120.807 120.500 -0.141 0.000 2.265 69 R HA 0.441 4.781 4.340 -0.001 0.000 0.328 69 R C -0.526 175.663 176.300 -0.184 0.000 0.969 69 R CA -0.443 55.563 56.100 -0.157 0.000 0.832 69 R CB 1.134 31.367 30.300 -0.111 0.000 1.139 69 R HN 0.260 nan 8.270 nan 0.000 0.457 70 V N 5.411 125.155 119.914 -0.284 0.000 2.521 70 V HA 0.159 4.279 4.120 -0.001 0.000 0.286 70 V C 0.355 176.310 176.094 -0.231 0.000 1.034 70 V CA 0.113 62.222 62.300 -0.318 0.000 1.045 70 V CB 0.839 32.258 31.823 -0.673 0.000 0.974 70 V HN 0.654 nan 8.190 nan 0.000 0.480 71 K N 5.421 125.684 120.400 -0.227 0.000 2.323 71 K HA 0.579 4.898 4.320 -0.001 0.000 0.259 71 K C -1.078 175.215 176.600 -0.512 0.000 0.947 71 K CA -0.720 55.365 56.287 -0.336 0.000 0.819 71 K CB 1.274 33.547 32.500 -0.379 0.000 1.109 71 K HN 0.580 nan 8.250 nan 0.000 0.429 72 L N 4.962 125.961 121.223 -0.373 0.000 2.326 72 L HA 0.362 4.702 4.340 -0.001 0.000 0.278 72 L C -0.607 176.017 176.870 -0.411 0.000 1.092 72 L CA -0.693 53.983 54.840 -0.274 0.000 0.810 72 L CB 0.468 42.490 42.059 -0.061 0.000 1.153 72 L HN 0.616 nan 8.230 nan 0.000 0.439 73 Y N 0.745 121.071 120.300 0.043 0.000 2.602 73 Y HA 0.591 5.140 4.550 -0.001 0.000 0.330 73 Y C 0.623 176.539 175.900 0.026 0.000 1.114 73 Y CA -1.095 57.023 58.100 0.029 0.000 1.182 73 Y CB 1.373 39.849 38.460 0.027 0.000 1.305 73 Y HN 0.603 nan 8.280 nan 0.000 0.502 74 A N 0.882 123.822 122.820 0.200 0.000 2.540 74 A HA 0.358 4.678 4.320 -0.001 0.000 0.239 74 A C -0.616 177.030 177.584 0.105 0.000 1.061 74 A CA -0.263 51.841 52.037 0.111 0.000 0.758 74 A CB -0.386 18.666 19.000 0.087 0.000 0.991 74 A HN 0.479 nan 8.150 nan 0.000 0.502 75 V N 3.546 123.504 119.914 0.074 0.000 2.383 75 V HA 0.197 4.317 4.120 -0.001 0.000 0.275 75 V C 0.661 176.854 176.094 0.165 0.000 1.036 75 V CA -0.563 61.800 62.300 0.105 0.000 0.889 75 V CB 1.091 32.907 31.823 -0.010 0.000 0.985 75 V HN 1.037 nan 8.190 nan 0.000 0.459 76 E N 3.573 123.887 120.200 0.190 0.000 2.413 76 E HA 0.018 4.368 4.350 -0.001 0.000 0.263 76 E C 0.217 177.036 176.600 0.364 0.000 1.015 76 E CA -0.268 56.225 56.400 0.154 0.000 0.916 76 E CB 0.681 30.310 29.700 -0.119 0.000 0.947 76 E HN 0.789 nan 8.360 nan 0.000 0.440 77 E N 5.327 125.673 120.200 0.243 0.000 2.366 77 E HA 0.074 4.424 4.350 -0.001 0.000 0.266 77 E C -2.005 174.730 176.600 0.225 0.000 1.015 77 E CA -1.533 55.005 56.400 0.230 0.000 0.906 77 E CB 0.636 30.401 29.700 0.110 0.000 0.979 77 E HN 0.284 nan 8.360 nan 0.000 0.443 78 P HA 0.299 nan 4.420 nan 0.000 0.278 78 P C -2.594 174.684 177.300 -0.038 0.000 1.258 78 P CA -1.621 61.549 63.100 0.118 0.000 0.811 78 P CB 0.173 31.805 31.700 -0.114 0.000 1.063 79 P HA 0.024 nan 4.420 nan 0.000 0.269 79 P C 0.593 177.625 177.300 -0.447 0.000 1.217 79 P CA 0.226 63.115 63.100 -0.352 0.000 0.783 79 P CB 0.117 31.503 31.700 -0.523 0.000 0.898 80 S N -1.769 113.577 115.700 -0.590 0.000 2.687 80 S HA 0.201 4.670 4.470 -0.001 0.000 0.247 80 S C 0.298 174.572 174.600 -0.544 0.000 1.050 80 S CA -0.221 57.736 58.200 -0.406 0.000 1.063 80 S CB 0.224 63.305 63.200 -0.198 0.000 1.039 80 S HN 0.310 nan 8.310 nan 0.000 0.580 81 E N 0.714 120.322 120.200 -0.986 0.000 2.248 81 E HA 0.455 4.804 4.350 -0.001 0.000 0.267 81 E C -1.560 174.314 176.600 -1.210 0.000 0.877 81 E CA -0.389 55.548 56.400 -0.771 0.000 0.759 81 E CB 1.589 31.038 29.700 -0.418 0.000 1.182 81 E HN 0.393 nan 8.360 nan 0.000 0.418 82 W N 1.058 121.849 121.300 -0.849 0.000 2.962 82 W HA 0.204 4.864 4.660 -0.001 0.000 0.341 82 W C 0.523 176.783 176.519 -0.430 0.000 1.155 82 W CA -0.576 56.350 57.345 -0.699 0.000 1.165 82 W CB 1.349 30.294 29.460 -0.860 0.000 1.435 82 W HN 0.440 nan 8.180 nan 0.000 0.546 83 D N 0.802 121.206 120.400 0.007 0.000 2.178 83 D HA -0.086 4.554 4.640 -0.001 0.000 0.202 83 D C 0.941 177.317 176.300 0.127 0.000 0.974 83 D CA 1.596 55.628 54.000 0.054 0.000 0.841 83 D CB 0.404 41.244 40.800 0.067 0.000 0.953 83 D HN 0.232 nan 8.370 nan 0.000 0.478 84 S N -2.743 113.062 115.700 0.175 0.000 2.615 84 S HA 0.320 4.789 4.470 -0.001 0.000 0.268 84 S C -2.621 172.134 174.600 0.259 0.000 1.146 84 S CA -1.086 57.245 58.200 0.218 0.000 0.818 84 S CB 1.858 65.142 63.200 0.140 0.000 1.111 84 S HN -0.341 nan 8.310 nan 0.000 0.465 85 P HA -0.105 nan 4.420 nan 0.000 0.216 85 P C 1.717 179.215 177.300 0.329 0.000 1.154 85 P CA 0.958 64.246 63.100 0.315 0.000 0.865 85 P CB -0.028 31.664 31.700 -0.014 0.000 0.789 86 L N -0.503 120.847 121.223 0.211 0.000 2.056 86 L HA -0.055 4.284 4.340 -0.001 0.000 0.207 86 L C 2.173 179.175 176.870 0.220 0.000 1.078 86 L CA 2.088 57.047 54.840 0.198 0.000 0.749 86 L CB -1.581 40.551 42.059 0.122 0.000 0.901 86 L HN -0.119 nan 8.230 nan 0.000 0.433 87 A N -0.405 122.542 122.820 0.212 0.000 1.933 87 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 87 A C 2.453 180.225 177.584 0.314 0.000 1.175 87 A CA 1.677 53.879 52.037 0.275 0.000 0.628 87 A CB -1.104 18.055 19.000 0.265 0.000 0.814 87 A HN 0.593 nan 8.150 nan 0.000 0.444 88 A N -1.249 121.619 122.820 0.080 0.000 1.877 88 A HA -0.008 4.311 4.320 -0.001 0.000 0.216 88 A C 1.962 179.450 177.584 -0.160 0.000 1.186 88 A CA 1.468 53.266 52.037 -0.399 0.000 0.620 88 A CB -0.714 17.938 19.000 -0.581 0.000 0.822 88 A HN 0.470 nan 8.150 nan 0.000 0.443 89 F N 0.171 120.157 119.950 0.061 0.000 2.325 89 F HA -0.042 4.485 4.527 -0.001 0.000 0.299 89 F C 2.376 178.243 175.800 0.111 0.000 1.090 89 F CA 1.453 59.488 58.000 0.058 0.000 1.392 89 F CB -0.049 38.957 39.000 0.010 0.000 1.053 89 F HN 0.318 nan 8.300 nan 0.000 0.521 90 E N -0.973 119.391 120.200 0.272 0.000 2.106 90 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 90 E C 1.950 178.653 176.600 0.172 0.000 0.984 90 E CA 1.015 57.534 56.400 0.199 0.000 0.806 90 E CB -0.208 29.561 29.700 0.116 0.000 0.750 90 E HN 0.535 nan 8.360 nan 0.000 0.458 91 H N -0.218 118.964 119.070 0.186 0.000 2.395 91 H HA -0.051 4.505 4.556 -0.001 0.000 0.299 91 H C 2.346 177.812 175.328 0.231 0.000 1.070 91 H CA 0.938 57.117 56.048 0.218 0.000 1.356 91 H CB 0.146 30.077 29.762 0.282 0.000 1.401 91 H HN 0.040 nan 8.280 nan 0.000 0.524 92 V N 1.036 121.101 119.914 0.251 0.000 2.282 92 V HA -0.319 3.801 4.120 -0.001 0.000 0.249 92 V C 2.289 178.594 176.094 0.353 0.000 1.057 92 V CA 2.086 64.559 62.300 0.288 0.000 1.032 92 V CB -0.873 30.967 31.823 0.029 0.000 0.645 92 V HN 0.365 nan 8.190 nan 0.000 0.447 93 Y N 1.320 121.744 120.300 0.205 0.000 2.114 93 Y HA -0.259 4.290 4.550 -0.001 0.000 0.284 93 Y C 2.556 178.549 175.900 0.155 0.000 1.143 93 Y CA 2.207 60.410 58.100 0.172 0.000 1.135 93 Y CB -0.371 38.165 38.460 0.127 0.000 0.980 93 Y HN 0.383 nan 8.280 nan 0.000 0.499 94 E N -1.255 119.022 120.200 0.129 0.000 2.097 94 E HA -0.328 4.022 4.350 -0.001 0.000 0.196 94 E C 2.048 178.681 176.600 0.054 0.000 1.000 94 E CA 1.614 58.033 56.400 0.032 0.000 0.804 94 E CB -0.445 29.303 29.700 0.081 0.000 0.740 94 E HN 0.637 nan 8.360 nan 0.000 0.454 95 H N 1.006 120.143 119.070 0.111 0.000 2.321 95 H HA -0.094 4.461 4.556 -0.001 0.000 0.300 95 H C 1.896 177.289 175.328 0.109 0.000 1.087 95 H CA 1.665 57.804 56.048 0.152 0.000 1.319 95 H CB 0.175 30.079 29.762 0.236 0.000 1.379 95 H HN 0.027 nan 8.280 nan 0.000 0.501 96 E N 0.034 120.243 120.200 0.015 0.000 2.110 96 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 96 E C 2.590 179.095 176.600 -0.158 0.000 0.988 96 E CA 0.980 57.348 56.400 -0.054 0.000 0.804 96 E CB -0.352 29.395 29.700 0.078 0.000 0.745 96 E HN 0.380 nan 8.360 nan 0.000 0.458 97 V N 2.545 122.303 119.914 -0.261 0.000 2.332 97 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 97 V C 1.947 177.957 176.094 -0.139 0.000 1.055 97 V CA 1.790 63.946 62.300 -0.240 0.000 1.038 97 V CB -0.548 31.087 31.823 -0.315 0.000 0.651 97 V HN 0.212 nan 8.190 nan 0.000 0.450 98 N N 0.166 118.789 118.700 -0.128 0.000 2.120 98 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 98 N C 1.775 177.224 175.510 -0.101 0.000 1.024 98 N CA 1.389 54.384 53.050 -0.091 0.000 0.852 98 N CB -0.640 37.816 38.487 -0.052 0.000 1.003 98 N HN 0.361 nan 8.380 nan 0.000 0.424 99 V N 1.136 120.942 119.914 -0.179 0.000 2.343 99 V HA -0.211 3.908 4.120 -0.001 0.000 0.247 99 V C 2.209 178.289 176.094 -0.024 0.000 1.051 99 V CA 1.778 64.017 62.300 -0.103 0.000 1.036 99 V CB -0.964 30.793 31.823 -0.109 0.000 0.654 99 V HN 0.348 nan 8.190 nan 0.000 0.451 100 T N -0.297 114.236 114.554 -0.035 0.000 2.720 100 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 100 T C 1.907 176.622 174.700 0.026 0.000 1.037 100 T CA 1.588 63.686 62.100 -0.003 0.000 1.144 100 T CB -0.226 68.624 68.868 -0.029 0.000 0.864 100 T HN 0.514 nan 8.240 nan 0.000 0.444 101 K N 0.724 121.121 120.400 -0.004 0.000 2.097 101 K HA -0.029 4.291 4.320 -0.001 0.000 0.206 101 K C 2.579 179.218 176.600 0.066 0.000 1.049 101 K CA 1.001 57.296 56.287 0.013 0.000 0.933 101 K CB -0.141 32.341 32.500 -0.031 0.000 0.717 101 K HN 0.277 nan 8.250 nan 0.000 0.442 102 R N 0.543 121.066 120.500 0.039 0.000 2.092 102 R HA -0.040 4.300 4.340 -0.001 0.000 0.231 102 R C 2.296 178.628 176.300 0.053 0.000 1.119 102 R CA 0.946 57.073 56.100 0.045 0.000 0.970 102 R CB -0.234 30.085 30.300 0.032 0.000 0.864 102 R HN 0.125 nan 8.270 nan 0.000 0.440 103 I N 0.150 120.750 120.570 0.051 0.000 2.179 103 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 103 I C 2.298 178.445 176.117 0.049 0.000 1.088 103 I CA 1.656 62.976 61.300 0.034 0.000 1.357 103 I CB -1.138 36.886 38.000 0.040 0.000 1.051 103 I HN 0.248 nan 8.210 nan 0.000 0.409 104 H N 1.442 120.509 119.070 -0.006 0.000 2.289 104 H HA -0.223 4.333 4.556 -0.001 0.000 0.294 104 H C 2.137 177.475 175.328 0.018 0.000 1.095 104 H CA 2.434 58.484 56.048 0.004 0.000 1.256 104 H CB 0.074 29.839 29.762 0.005 0.000 1.359 104 H HN 0.370 nan 8.280 nan 0.000 0.487 105 E N -0.056 120.240 120.200 0.160 0.000 2.204 105 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 105 E C 2.390 179.013 176.600 0.038 0.000 0.989 105 E CA 0.799 57.259 56.400 0.100 0.000 0.824 105 E CB 0.021 29.781 29.700 0.100 0.000 0.756 105 E HN 0.503 nan 8.360 nan 0.000 0.477 106 L N 0.412 121.650 121.223 0.026 0.000 2.056 106 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 106 L C 2.399 179.278 176.870 0.015 0.000 1.078 106 L CA 0.775 55.626 54.840 0.018 0.000 0.749 106 L CB -0.226 41.833 42.059 0.000 0.000 0.901 106 L HN 0.083 nan 8.230 nan 0.000 0.433 107 V N -0.030 119.866 119.914 -0.030 0.000 2.255 107 V HA -0.312 3.808 4.120 -0.001 0.000 0.247 107 V C 2.326 178.452 176.094 0.053 0.000 1.051 107 V CA 1.932 64.214 62.300 -0.029 0.000 1.018 107 V CB -0.515 31.221 31.823 -0.145 0.000 0.641 107 V HN 0.477 nan 8.190 nan 0.000 0.445 108 E N -0.526 119.654 120.200 -0.033 0.000 2.118 108 E HA -0.302 4.048 4.350 -0.001 0.000 0.195 108 E C 2.134 178.766 176.600 0.053 0.000 0.992 108 E CA 1.787 58.190 56.400 0.005 0.000 0.804 108 E CB -0.229 29.461 29.700 -0.017 0.000 0.741 108 E HN 0.598 nan 8.360 nan 0.000 0.458 109 M N 0.437 120.069 119.600 0.053 0.000 2.132 109 M HA -0.103 4.377 4.480 -0.001 0.000 0.263 109 M C 2.279 178.626 176.300 0.078 0.000 1.065 109 M CA 1.498 56.832 55.300 0.056 0.000 1.122 109 M CB -0.004 32.624 32.600 0.048 0.000 1.365 109 M HN 0.118 nan 8.290 nan 0.000 0.411 110 A N 0.839 123.731 122.820 0.120 0.000 1.902 110 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 110 A C 2.073 179.759 177.584 0.170 0.000 1.181 110 A CA 1.873 54.012 52.037 0.170 0.000 0.623 110 A CB -0.685 18.472 19.000 0.262 0.000 0.818 110 A HN 0.627 nan 8.150 nan 0.000 0.443 111 M N -0.976 118.740 119.600 0.193 0.000 2.065 111 M HA -0.209 4.270 4.480 -0.001 0.000 0.259 111 M C 2.543 178.883 176.300 0.067 0.000 1.069 111 M CA 2.012 57.385 55.300 0.122 0.000 1.110 111 M CB -0.506 32.154 32.600 0.100 0.000 1.328 111 M HN 0.608 nan 8.290 nan 0.000 0.405 112 Q N 1.167 120.999 119.800 0.053 0.000 2.170 112 Q HA -0.184 4.155 4.340 -0.001 0.000 0.203 112 Q C 0.960 176.963 176.000 0.004 0.000 0.976 112 Q CA 1.588 57.407 55.803 0.028 0.000 0.858 112 Q CB -0.040 28.715 28.738 0.028 0.000 0.907 112 Q HN 0.624 nan 8.270 nan 0.000 0.433 113 E N 0.117 120.317 120.200 -0.000 0.000 2.479 113 E HA 0.042 4.391 4.350 -0.001 0.000 0.193 113 E C -0.374 176.160 176.600 -0.111 0.000 1.049 113 E CA -0.163 56.215 56.400 -0.037 0.000 0.870 113 E CB 0.296 29.986 29.700 -0.016 0.000 0.944 113 E HN 0.229 nan 8.360 nan 0.000 0.492 114 K N 1.747 122.067 120.400 -0.133 0.000 3.077 114 K HA -0.176 4.144 4.320 -0.001 0.000 0.264 114 K C -0.503 175.767 176.600 -0.549 0.000 1.008 114 K CA 0.556 56.592 56.287 -0.419 0.000 0.740 114 K CB -1.061 31.130 32.500 -0.515 0.000 1.273 114 K HN 0.107 nan 8.250 nan 0.000 0.477 115 D N 0.395 120.691 120.400 -0.173 0.000 2.517 115 D HA 0.076 4.715 4.640 -0.001 0.000 0.220 115 D C 0.676 177.063 176.300 0.145 0.000 1.158 115 D CA -0.422 53.550 54.000 -0.046 0.000 0.992 115 D CB 0.067 40.902 40.800 0.058 0.000 1.058 115 D HN 0.023 nan 8.370 nan 0.000 0.516 116 F N 1.957 121.969 119.950 0.103 0.000 2.216 116 F HA -0.044 4.483 4.527 -0.001 0.000 0.300 116 F C 2.463 178.390 175.800 0.212 0.000 1.085 116 F CA 0.700 58.774 58.000 0.123 0.000 1.326 116 F CB -1.137 37.898 39.000 0.059 0.000 1.027 116 F HN 0.448 nan 8.300 nan 0.000 0.497 117 A N -0.369 122.673 122.820 0.370 0.000 1.877 117 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 117 A C 2.312 180.166 177.584 0.451 0.000 1.186 117 A CA 2.340 54.597 52.037 0.367 0.000 0.620 117 A CB -1.268 17.907 19.000 0.292 0.000 0.822 117 A HN 0.341 nan 8.150 nan 0.000 0.443 118 T N -1.777 113.036 114.554 0.431 0.000 2.812 118 T HA -0.111 4.239 4.350 -0.001 0.000 0.264 118 T C 1.762 176.629 174.700 0.278 0.000 1.042 118 T CA 1.433 63.765 62.100 0.387 0.000 1.140 118 T CB -0.421 68.648 68.868 0.335 0.000 0.870 118 T HN 0.571 nan 8.240 nan 0.000 0.445 119 Y N 2.700 123.121 120.300 0.201 0.000 2.128 119 Y HA -0.253 4.296 4.550 -0.001 0.000 0.284 119 Y C 2.390 178.366 175.900 0.127 0.000 1.154 119 Y CA 1.867 60.058 58.100 0.153 0.000 1.149 119 Y CB -0.407 38.166 38.460 0.188 0.000 0.976 119 Y HN 0.212 nan 8.280 nan 0.000 0.505 120 N N -0.355 118.549 118.700 0.340 0.000 2.188 120 N HA -0.239 4.501 4.740 -0.001 0.000 0.184 120 N C 1.762 177.329 175.510 0.096 0.000 1.018 120 N CA 1.460 54.638 53.050 0.214 0.000 0.858 120 N CB -0.748 37.901 38.487 0.270 0.000 0.989 120 N HN 0.417 nan 8.380 nan 0.000 0.426 121 F N 0.970 120.884 119.950 -0.060 0.000 2.134 121 F HA 0.015 4.542 4.527 -0.001 0.000 0.299 121 F C 1.694 177.438 175.800 -0.093 0.000 1.097 121 F CA 1.172 59.036 58.000 -0.226 0.000 1.264 121 F CB -0.289 38.182 39.000 -0.882 0.000 1.001 121 F HN 0.073 nan 8.300 nan 0.000 0.479 122 L N 0.104 121.231 121.223 -0.159 0.000 2.362 122 L HA -0.195 4.144 4.340 -0.001 0.000 0.219 122 L C 2.400 179.200 176.870 -0.118 0.000 1.134 122 L CA 0.492 55.237 54.840 -0.159 0.000 0.807 122 L CB -0.670 41.301 42.059 -0.146 0.000 0.927 122 L HN 0.190 nan 8.230 nan 0.000 0.447 123 Q N -0.993 118.698 119.800 -0.181 0.000 2.124 123 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 123 Q C 1.858 177.794 176.000 -0.108 0.000 0.977 123 Q CA 1.629 57.333 55.803 -0.165 0.000 0.850 123 Q CB -0.539 28.113 28.738 -0.143 0.000 0.901 123 Q HN 0.636 nan 8.270 nan 0.000 0.429 124 W N 0.526 121.655 121.300 -0.285 0.000 2.338 124 W HA -0.265 4.395 4.660 -0.000 0.000 0.304 124 W C 1.511 177.782 176.519 -0.413 0.000 1.212 124 W CA 1.537 58.660 57.345 -0.369 0.000 1.264 124 W CB -0.341 28.802 29.460 -0.527 0.000 1.142 124 W HN 0.146 nan 8.180 nan 0.000 0.512 125 Y N -0.785 119.459 120.300 -0.095 0.000 2.314 125 Y HA -0.183 4.366 4.550 -0.001 0.000 0.293 125 Y C 2.430 178.180 175.900 -0.249 0.000 1.129 125 Y CA 1.555 59.557 58.100 -0.163 0.000 1.201 125 Y CB -1.162 37.271 38.460 -0.045 0.000 0.999 125 Y HN -0.238 nan 8.280 nan 0.000 0.541 126 V N -0.158 119.710 119.914 -0.076 0.000 2.295 126 V HA -0.356 3.763 4.120 -0.001 0.000 0.246 126 V C 2.517 178.506 176.094 -0.177 0.000 1.049 126 V CA 1.892 64.132 62.300 -0.101 0.000 1.024 126 V CB -1.321 30.440 31.823 -0.103 0.000 0.648 126 V HN 0.461 nan 8.190 nan 0.000 0.447 127 A N -0.109 122.547 122.820 -0.274 0.000 1.902 127 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 127 A C 2.189 179.523 177.584 -0.416 0.000 1.181 127 A CA 2.092 53.936 52.037 -0.323 0.000 0.623 127 A CB -0.539 18.239 19.000 -0.371 0.000 0.818 127 A HN 0.578 nan 8.150 nan 0.000 0.443 128 E N -0.228 119.571 120.200 -0.668 0.000 2.110 128 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 128 E C 2.095 178.508 176.600 -0.312 0.000 0.988 128 E CA 1.535 57.518 56.400 -0.695 0.000 0.804 128 E CB -0.251 28.719 29.700 -1.216 0.000 0.745 128 E HN 0.513 nan 8.360 nan 0.000 0.458 129 Q N -0.113 119.566 119.800 -0.202 0.000 2.170 129 Q HA -0.084 4.256 4.340 -0.001 0.000 0.203 129 Q C 2.322 178.294 176.000 -0.045 0.000 0.976 129 Q CA 1.225 56.988 55.803 -0.066 0.000 0.858 129 Q CB -0.354 28.369 28.738 -0.026 0.000 0.907 129 Q HN 0.300 nan 8.270 nan 0.000 0.433 130 V N 1.276 121.144 119.914 -0.077 0.000 2.295 130 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 130 V C 2.101 178.185 176.094 -0.017 0.000 1.049 130 V CA 2.024 64.301 62.300 -0.039 0.000 1.024 130 V CB -0.535 31.254 31.823 -0.056 0.000 0.648 130 V HN 0.398 nan 8.190 nan 0.000 0.447 131 E N -0.185 119.980 120.200 -0.058 0.000 2.077 131 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 131 E C 2.269 178.895 176.600 0.042 0.000 0.989 131 E CA 1.334 57.719 56.400 -0.025 0.000 0.800 131 E CB -0.168 29.487 29.700 -0.075 0.000 0.746 131 E HN 0.670 nan 8.360 nan 0.000 0.452 132 E N 1.067 121.296 120.200 0.047 0.000 2.031 132 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 132 E C 2.093 178.800 176.600 0.178 0.000 0.994 132 E CA 1.084 57.561 56.400 0.129 0.000 0.800 132 E CB -0.116 29.668 29.700 0.140 0.000 0.752 132 E HN 0.341 nan 8.360 nan 0.000 0.447 133 E N 0.674 120.959 120.200 0.141 0.000 2.085 133 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 133 E C 2.080 178.851 176.600 0.283 0.000 0.994 133 E CA 0.947 57.475 56.400 0.212 0.000 0.801 133 E CB -0.135 29.647 29.700 0.136 0.000 0.743 133 E HN 0.210 nan 8.360 nan 0.000 0.453 134 A N 0.987 123.912 122.820 0.175 0.000 1.902 134 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 134 A C 2.362 180.023 177.584 0.128 0.000 1.181 134 A CA 1.594 53.709 52.037 0.130 0.000 0.623 134 A CB -0.461 18.583 19.000 0.074 0.000 0.818 134 A HN 0.111 nan 8.150 nan 0.000 0.443 135 S N -0.095 115.700 115.700 0.159 0.000 2.359 135 S HA -0.105 4.365 4.470 -0.001 0.000 0.224 135 S C 2.325 177.046 174.600 0.202 0.000 1.035 135 S CA 1.374 59.690 58.200 0.193 0.000 1.018 135 S CB -0.513 62.860 63.200 0.289 0.000 0.876 135 S HN 0.810 nan 8.310 nan 0.000 0.448 136 A N 1.080 124.073 122.820 0.290 0.000 1.902 136 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 136 A C 2.119 179.808 177.584 0.176 0.000 1.181 136 A CA 1.332 53.557 52.037 0.312 0.000 0.623 136 A CB -0.667 18.593 19.000 0.433 0.000 0.818 136 A HN 0.413 nan 8.150 nan 0.000 0.443 137 L N 0.309 121.617 121.223 0.141 0.000 2.056 137 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 137 L C 1.905 178.720 176.870 -0.093 0.000 1.078 137 L CA 2.703 57.488 54.840 -0.092 0.000 0.749 137 L CB -0.697 41.276 42.059 -0.143 0.000 0.901 137 L HN 0.490 nan 8.230 nan 0.000 0.433 138 D N -0.687 119.685 120.400 -0.047 0.000 2.123 138 D HA -0.224 4.416 4.640 -0.001 0.000 0.196 138 D C 2.147 178.359 176.300 -0.146 0.000 0.992 138 D CA 1.703 55.657 54.000 -0.076 0.000 0.833 138 D CB -0.116 40.658 40.800 -0.043 0.000 0.954 138 D HN 0.488 nan 8.370 nan 0.000 0.455 139 I N -0.499 119.936 120.570 -0.226 0.000 2.315 139 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 139 I C 2.320 178.232 176.117 -0.341 0.000 1.117 139 I CA 0.328 61.358 61.300 -0.450 0.000 1.404 139 I CB -0.059 37.347 38.000 -0.989 0.000 1.071 139 I HN -0.004 nan 8.210 nan 0.000 0.419 140 V N 0.801 120.602 119.914 -0.188 0.000 2.287 140 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 140 V C 2.358 178.396 176.094 -0.094 0.000 1.053 140 V CA 2.018 64.266 62.300 -0.087 0.000 1.027 140 V CB -0.638 31.145 31.823 -0.067 0.000 0.646 140 V HN 0.428 nan 8.190 nan 0.000 0.447 141 E N -0.140 119.994 120.200 -0.110 0.000 2.070 141 E HA -0.279 4.071 4.350 -0.001 0.000 0.197 141 E C 2.323 178.879 176.600 -0.074 0.000 1.004 141 E CA 1.654 58.002 56.400 -0.087 0.000 0.805 141 E CB -0.180 29.470 29.700 -0.084 0.000 0.744 141 E HN 0.566 nan 8.360 nan 0.000 0.451 142 K N 0.269 120.612 120.400 -0.095 0.000 2.097 142 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 142 K C 2.183 178.753 176.600 -0.050 0.000 1.050 142 K CA 0.839 57.080 56.287 -0.076 0.000 0.938 142 K CB -0.088 32.351 32.500 -0.102 0.000 0.718 142 K HN 0.126 nan 8.250 nan 0.000 0.442 143 L N 0.540 121.728 121.223 -0.059 0.000 2.201 143 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 143 L C 2.391 179.265 176.870 0.007 0.000 1.105 143 L CA 0.985 55.822 54.840 -0.005 0.000 0.775 143 L CB -0.192 41.876 42.059 0.016 0.000 0.913 143 L HN 0.135 nan 8.230 nan 0.000 0.440 144 R N -0.586 119.909 120.500 -0.009 0.000 2.073 144 R HA -0.137 4.203 4.340 -0.001 0.000 0.229 144 R C 2.169 178.466 176.300 -0.005 0.000 1.120 144 R CA 0.951 57.049 56.100 -0.003 0.000 0.967 144 R CB -0.427 29.865 30.300 -0.014 0.000 0.862 144 R HN 0.155 nan 8.270 nan 0.000 0.436 145 L N 1.363 122.577 121.223 -0.015 0.000 2.042 145 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 145 L C 1.914 178.780 176.870 -0.007 0.000 1.076 145 L CA 1.665 56.496 54.840 -0.015 0.000 0.749 145 L CB -0.346 41.699 42.059 -0.023 0.000 0.893 145 L HN 0.122 nan 8.230 nan 0.000 0.432 146 I N -0.617 119.954 120.570 0.002 0.000 2.286 146 I HA -0.130 4.040 4.170 -0.001 0.000 0.248 146 I C 2.004 178.130 176.117 0.016 0.000 1.115 146 I CA 0.925 62.234 61.300 0.014 0.000 1.392 146 I CB -0.949 37.073 38.000 0.036 0.000 1.065 146 I HN 0.564 nan 8.210 nan 0.000 0.418 147 G N 0.793 109.604 108.800 0.017 0.000 2.685 147 G HA2 -0.432 3.528 3.960 -0.001 0.000 0.329 147 G HA3 -0.432 3.528 3.960 -0.001 0.000 0.329 147 G C 0.705 175.619 174.900 0.024 0.000 1.271 147 G CA 0.942 46.053 45.100 0.019 0.000 1.003 147 G HN 0.380 nan 8.290 nan 0.000 0.549 148 E N 1.163 121.374 120.200 0.019 0.000 2.463 148 E HA 0.221 4.570 4.350 -0.001 0.000 0.193 148 E C 0.366 176.977 176.600 0.019 0.000 1.041 148 E CA 0.194 56.606 56.400 0.020 0.000 0.879 148 E CB 0.263 29.973 29.700 0.017 0.000 0.997 148 E HN 0.403 nan 8.360 nan 0.000 0.478 149 D N 0.705 121.116 120.400 0.018 0.000 2.357 149 D HA -0.009 4.631 4.640 -0.001 0.000 0.265 149 D C 1.223 177.540 176.300 0.028 0.000 1.334 149 D CA 0.283 54.293 54.000 0.016 0.000 0.984 149 D CB 0.587 41.391 40.800 0.007 0.000 1.077 149 D HN 0.144 nan 8.370 nan 0.000 0.514 150 K N 3.602 124.018 120.400 0.026 0.000 2.103 150 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 150 K C 2.307 178.936 176.600 0.049 0.000 1.048 150 K CA 2.098 58.406 56.287 0.035 0.000 0.930 150 K CB -1.007 31.509 32.500 0.027 0.000 0.716 150 K HN 0.561 nan 8.250 nan 0.000 0.444 151 R N 0.282 120.806 120.500 0.040 0.000 2.075 151 R HA 0.345 4.684 4.340 -0.001 0.000 0.232 151 R C 2.798 179.148 176.300 0.083 0.000 1.126 151 R CA 1.851 57.982 56.100 0.051 0.000 0.963 151 R CB -1.412 28.899 30.300 0.018 0.000 0.858 151 R HN 0.823 nan 8.270 nan 0.000 0.435 152 A N 0.535 123.389 122.820 0.057 0.000 1.930 152 A HA 0.093 4.413 4.320 -0.001 0.000 0.217 152 A C 2.360 180.034 177.584 0.150 0.000 1.175 152 A CA 1.504 53.588 52.037 0.078 0.000 0.627 152 A CB -0.370 18.648 19.000 0.030 0.000 0.815 152 A HN 0.474 nan 8.150 nan 0.000 0.443 153 L N -0.092 121.204 121.223 0.122 0.000 2.005 153 L HA -0.070 4.270 4.340 -0.001 0.000 0.207 153 L C 2.272 179.256 176.870 0.191 0.000 1.072 153 L CA 1.705 56.636 54.840 0.152 0.000 0.744 153 L CB -0.582 41.532 42.059 0.091 0.000 0.895 153 L HN 0.397 nan 8.230 nan 0.000 0.433 154 L N -1.654 119.657 121.223 0.146 0.000 2.131 154 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 154 L C 2.451 179.391 176.870 0.117 0.000 1.092 154 L CA 1.251 56.166 54.840 0.125 0.000 0.759 154 L CB -0.655 41.460 42.059 0.095 0.000 0.903 154 L HN 0.312 nan 8.230 nan 0.000 0.435 155 F N 0.630 120.588 119.950 0.014 0.000 2.113 155 F HA -0.246 4.281 4.527 -0.001 0.000 0.297 155 F C 2.245 178.017 175.800 -0.046 0.000 1.103 155 F CA 1.423 59.414 58.000 -0.015 0.000 1.248 155 F CB -0.139 38.850 39.000 -0.019 0.000 0.999 155 F HN -0.072 nan 8.300 nan 0.000 0.475 156 L N 0.951 122.209 121.223 0.058 0.000 2.046 156 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 156 L C 1.954 178.624 176.870 -0.334 0.000 1.077 156 L CA 2.459 57.209 54.840 -0.150 0.000 0.747 156 L CB -1.386 40.636 42.059 -0.061 0.000 0.896 156 L HN 0.326 nan 8.230 nan 0.000 0.432 157 D N -0.773 119.553 120.400 -0.123 0.000 2.116 157 D HA -0.291 4.349 4.640 -0.001 0.000 0.193 157 D C 2.167 178.349 176.300 -0.196 0.000 0.998 157 D CA 1.493 55.423 54.000 -0.118 0.000 0.836 157 D CB -0.026 40.878 40.800 0.173 0.000 0.951 157 D HN 0.163 nan 8.370 nan 0.000 0.449 158 K N 0.794 121.077 120.400 -0.195 0.000 2.057 158 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 158 K C 1.943 178.377 176.600 -0.277 0.000 1.049 158 K CA 1.441 57.600 56.287 -0.213 0.000 0.931 158 K CB -0.243 32.123 32.500 -0.222 0.000 0.714 158 K HN 0.314 nan 8.250 nan 0.000 0.440 159 E N -0.204 119.751 120.200 -0.407 0.000 2.051 159 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 159 E C 1.757 178.216 176.600 -0.236 0.000 0.991 159 E CA 1.122 57.313 56.400 -0.349 0.000 0.799 159 E CB -0.158 29.300 29.700 -0.403 0.000 0.748 159 E HN 0.082 nan 8.360 nan 0.000 0.449 160 L N 1.189 122.234 121.223 -0.296 0.000 2.191 160 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 160 L C 2.558 179.375 176.870 -0.089 0.000 1.103 160 L CA 1.778 56.492 54.840 -0.210 0.000 0.769 160 L CB -1.060 40.708 42.059 -0.484 0.000 0.908 160 L HN 0.132 nan 8.230 nan 0.000 0.438 161 S N -1.486 114.144 115.700 -0.116 0.000 2.442 161 S HA -0.121 4.349 4.470 -0.001 0.000 0.236 161 S C 1.864 176.440 174.600 -0.039 0.000 1.007 161 S CA 0.730 58.897 58.200 -0.056 0.000 0.965 161 S CB -0.475 62.689 63.200 -0.059 0.000 0.773 161 S HN 0.475 nan 8.310 nan 0.000 0.504 162 L N 0.405 121.593 121.223 -0.057 0.000 2.492 162 L HA 0.210 4.550 4.340 -0.001 0.000 0.223 162 L C 1.721 178.579 176.870 -0.020 0.000 1.132 162 L CA 0.021 54.836 54.840 -0.042 0.000 0.850 162 L CB -0.301 41.721 42.059 -0.062 0.000 0.966 162 L HN 0.266 nan 8.230 nan 0.000 0.454 163 R N 1.386 121.883 120.500 -0.006 0.000 2.623 163 R HA 0.065 4.404 4.340 -0.001 0.000 0.271 163 R C -0.471 175.829 176.300 -0.001 0.000 1.043 163 R CA 0.485 56.582 56.100 -0.005 0.000 1.083 163 R CB 0.477 30.771 30.300 -0.010 0.000 0.974 163 R HN 0.238 nan 8.270 nan 0.000 0.436 164 Q N 2.446 122.247 119.800 0.002 0.000 2.433 164 Q HA 0.321 4.661 4.340 -0.001 0.000 0.279 164 Q C -1.149 174.897 176.000 0.076 0.000 1.105 164 Q CA -0.766 55.057 55.803 0.034 0.000 0.815 164 Q CB 2.225 30.971 28.738 0.013 0.000 1.403 164 Q HN 0.534 nan 8.270 nan 0.000 0.435 165 F N 0.000 119.921 119.950 -0.049 0.000 2.286 165 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 165 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 165 F CB 0.000 38.969 39.000 -0.052 0.000 1.145 165 F HN 0.000 nan 8.300 nan 0.000 0.574