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_S 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 0.000 174.567 174.600 -0.055 0.000 1.055 3 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 3 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 4 I N 5.577 126.107 120.570 -0.067 0.000 2.664 4 I HA 0.129 4.300 4.170 0.001 0.000 0.284 4 I C 0.969 177.059 176.117 -0.044 0.000 1.154 4 I CA 0.812 62.078 61.300 -0.057 0.000 1.402 4 I CB 0.232 38.170 38.000 -0.103 0.000 1.395 4 I HN 0.832 nan 8.210 nan 0.000 0.545 5 S N 5.540 121.226 115.700 -0.023 0.000 2.593 5 S HA 0.055 4.525 4.470 0.001 0.000 0.269 5 S C 1.118 175.710 174.600 -0.014 0.000 1.334 5 S CA -0.305 57.884 58.200 -0.018 0.000 1.015 5 S CB 1.386 64.581 63.200 -0.009 0.000 0.912 5 S HN 0.640 nan 8.310 nan 0.000 0.541 6 E N 1.649 121.842 120.200 -0.013 0.000 2.110 6 E HA -0.175 4.176 4.350 0.001 0.000 0.193 6 E C 1.848 178.453 176.600 0.009 0.000 0.988 6 E CA 1.818 58.214 56.400 -0.007 0.000 0.804 6 E CB -0.298 29.398 29.700 -0.006 0.000 0.745 6 E HN 0.814 nan 8.360 nan 0.000 0.458 7 K N -0.833 119.574 120.400 0.011 0.000 2.097 7 K HA -0.138 4.182 4.320 0.001 0.000 0.205 7 K C 2.027 178.646 176.600 0.033 0.000 1.050 7 K CA 1.486 57.786 56.287 0.022 0.000 0.938 7 K CB -0.155 32.356 32.500 0.018 0.000 0.718 7 K HN 0.171 nan 8.250 nan 0.000 0.442 8 M N 0.369 119.989 119.600 0.033 0.000 2.156 8 M HA -0.073 4.408 4.480 0.001 0.000 0.264 8 M C 1.641 177.973 176.300 0.053 0.000 1.067 8 M CA 1.284 56.615 55.300 0.051 0.000 1.131 8 M CB -0.008 32.628 32.600 0.060 0.000 1.368 8 M HN -0.028 nan 8.290 nan 0.000 0.416 9 V N 0.956 120.886 119.914 0.027 0.000 2.332 9 V HA -0.281 3.840 4.120 0.001 0.000 0.248 9 V C 2.378 178.498 176.094 0.043 0.000 1.055 9 V CA 2.264 64.572 62.300 0.014 0.000 1.038 9 V CB -1.200 30.610 31.823 -0.023 0.000 0.651 9 V HN 0.675 nan 8.190 nan 0.000 0.450 10 E N 1.622 121.857 120.200 0.058 0.000 2.077 10 E HA -0.169 4.182 4.350 0.001 0.000 0.193 10 E C 2.006 178.674 176.600 0.113 0.000 0.989 10 E CA 1.947 58.409 56.400 0.103 0.000 0.800 10 E CB -0.617 29.135 29.700 0.087 0.000 0.746 10 E HN 0.450 nan 8.360 nan 0.000 0.452 11 A N 0.999 123.866 122.820 0.079 0.000 1.902 11 A HA -0.064 4.256 4.320 0.001 0.000 0.217 11 A C 2.386 180.021 177.584 0.086 0.000 1.181 11 A CA 1.505 53.586 52.037 0.073 0.000 0.623 11 A CB -0.782 18.255 19.000 0.061 0.000 0.818 11 A HN 0.350 nan 8.150 nan 0.000 0.443 12 L N -0.343 120.934 121.223 0.089 0.000 2.093 12 L HA -0.190 4.151 4.340 0.001 0.000 0.208 12 L C 2.297 179.231 176.870 0.107 0.000 1.085 12 L CA 1.098 55.994 54.840 0.093 0.000 0.755 12 L CB -0.678 41.447 42.059 0.110 0.000 0.904 12 L HN 0.356 nan 8.230 nan 0.000 0.435 13 N N 0.023 118.796 118.700 0.122 0.000 2.104 13 N HA -0.157 4.583 4.740 0.001 0.000 0.190 13 N C 1.921 177.604 175.510 0.288 0.000 1.024 13 N CA 1.025 54.172 53.050 0.162 0.000 0.853 13 N CB -0.255 38.314 38.487 0.137 0.000 1.008 13 N HN 0.180 nan 8.380 nan 0.000 0.424 14 R N 0.807 121.473 120.500 0.278 0.000 2.105 14 R HA -0.107 4.234 4.340 0.001 0.000 0.239 14 R C 2.080 178.466 176.300 0.143 0.000 1.135 14 R CA 0.972 57.183 56.100 0.186 0.000 0.967 14 R CB -0.597 29.742 30.300 0.065 0.000 0.861 14 R HN 0.372 nan 8.270 nan 0.000 0.442 15 Q N 0.748 120.618 119.800 0.116 0.000 2.096 15 Q HA 0.041 4.381 4.340 0.001 0.000 0.197 15 Q C 2.061 178.132 176.000 0.118 0.000 0.964 15 Q CA 1.112 56.969 55.803 0.089 0.000 0.838 15 Q CB -0.213 28.543 28.738 0.029 0.000 0.906 15 Q HN 0.297 nan 8.270 nan 0.000 0.444 16 I N 0.776 121.427 120.570 0.134 0.000 2.151 16 I HA -0.358 3.813 4.170 0.001 0.000 0.243 16 I C 2.115 178.339 176.117 0.178 0.000 1.080 16 I CA 1.660 63.059 61.300 0.165 0.000 1.339 16 I CB -0.407 37.703 38.000 0.183 0.000 1.039 16 I HN 0.359 nan 8.210 nan 0.000 0.409 17 N N 0.699 119.519 118.700 0.200 0.000 2.104 17 N HA -0.187 4.554 4.740 0.001 0.000 0.190 17 N C 1.786 177.425 175.510 0.215 0.000 1.024 17 N CA 1.626 54.804 53.050 0.213 0.000 0.853 17 N CB -0.110 38.539 38.487 0.271 0.000 1.008 17 N HN 0.361 nan 8.380 nan 0.000 0.424 18 A N 0.536 123.475 122.820 0.198 0.000 1.972 18 A HA -0.117 4.204 4.320 0.001 0.000 0.219 18 A C 1.983 179.735 177.584 0.280 0.000 1.169 18 A CA 1.265 53.444 52.037 0.236 0.000 0.635 18 A CB -0.447 18.654 19.000 0.168 0.000 0.810 18 A HN 0.363 nan 8.150 nan 0.000 0.446 19 E N 0.031 120.369 120.200 0.230 0.000 2.072 19 E HA -0.130 4.220 4.350 0.001 0.000 0.191 19 E C 1.989 178.704 176.600 0.193 0.000 0.985 19 E CA 1.152 57.694 56.400 0.236 0.000 0.801 19 E CB -0.381 29.465 29.700 0.245 0.000 0.750 19 E HN 0.744 nan 8.360 nan 0.000 0.452 20 I N 0.469 121.140 120.570 0.170 0.000 2.252 20 I HA -0.276 3.894 4.170 0.001 0.000 0.245 20 I C 2.541 178.768 176.117 0.182 0.000 1.102 20 I CA 0.981 62.356 61.300 0.125 0.000 1.385 20 I CB -0.389 37.661 38.000 0.082 0.000 1.064 20 I HN 0.029 nan 8.210 nan 0.000 0.414 21 Y N 1.852 122.232 120.300 0.133 0.000 2.114 21 Y HA -0.320 4.232 4.550 0.003 0.000 0.282 21 Y C 2.788 178.741 175.900 0.089 0.000 1.165 21 Y CA 1.779 59.972 58.100 0.154 0.000 1.148 21 Y CB -0.467 38.081 38.460 0.146 0.000 0.972 21 Y HN 0.057 nan 8.280 nan 0.000 0.504 22 S N 0.419 116.115 115.700 -0.007 0.000 2.359 22 S HA -0.306 4.165 4.470 0.001 0.000 0.223 22 S C 2.316 176.656 174.600 -0.434 0.000 1.039 22 S CA 1.447 59.491 58.200 -0.261 0.000 1.042 22 S CB -1.098 62.223 63.200 0.201 0.000 0.915 22 S HN 0.681 nan 8.310 nan 0.000 0.439 23 A N 0.682 123.496 122.820 -0.010 0.000 1.873 23 A HA -0.201 4.120 4.320 0.001 0.000 0.218 23 A C 2.023 179.841 177.584 0.390 0.000 1.193 23 A CA 1.980 54.159 52.037 0.237 0.000 0.629 23 A CB -1.117 17.975 19.000 0.153 0.000 0.826 23 A HN 0.543 nan 8.150 nan 0.000 0.447 24 Y N -0.341 120.000 120.300 0.068 0.000 2.224 24 Y HA -0.131 4.419 4.550 -0.000 0.000 0.289 24 Y C 2.144 177.899 175.900 -0.243 0.000 1.146 24 Y CA 1.268 59.359 58.100 -0.016 0.000 1.182 24 Y CB -0.545 37.902 38.460 -0.022 0.000 0.983 24 Y HN 0.288 nan 8.280 nan 0.000 0.524 25 L N -0.762 120.152 121.223 -0.514 0.000 2.017 25 L HA -0.253 4.088 4.340 0.001 0.000 0.208 25 L C 1.984 178.669 176.870 -0.308 0.000 1.073 25 L CA 1.937 56.418 54.840 -0.598 0.000 0.745 25 L CB -1.268 40.195 42.059 -0.993 0.000 0.894 25 L HN 0.165 nan 8.230 nan 0.000 0.432 26 Y N -1.084 119.164 120.300 -0.087 0.000 2.274 26 Y HA -0.165 4.386 4.550 0.001 0.000 0.290 26 Y C 2.349 178.235 175.900 -0.023 0.000 1.145 26 Y CA 0.967 59.063 58.100 -0.006 0.000 1.203 26 Y CB -1.047 37.469 38.460 0.093 0.000 0.984 26 Y HN 0.217 nan 8.280 nan 0.000 0.533 27 L N -0.769 120.466 121.223 0.020 0.000 2.046 27 L HA -0.175 4.165 4.340 0.001 0.000 0.208 27 L C 2.571 179.330 176.870 -0.186 0.000 1.077 27 L CA 1.873 56.563 54.840 -0.249 0.000 0.747 27 L CB -1.062 40.630 42.059 -0.611 0.000 0.896 27 L HN 0.171 nan 8.230 nan 0.000 0.432 28 S N -1.247 114.344 115.700 -0.181 0.000 2.382 28 S HA -0.188 4.283 4.470 0.001 0.000 0.228 28 S C 1.990 176.660 174.600 0.116 0.000 1.027 28 S CA 1.547 59.705 58.200 -0.070 0.000 0.991 28 S CB -0.188 62.974 63.200 -0.064 0.000 0.823 28 S HN 0.498 nan 8.310 nan 0.000 0.469 29 M N 0.725 120.362 119.600 0.063 0.000 2.175 29 M HA -0.024 4.456 4.480 0.001 0.000 0.264 29 M C 2.428 178.848 176.300 0.200 0.000 1.063 29 M CA 1.262 56.541 55.300 -0.034 0.000 1.119 29 M CB -0.497 31.977 32.600 -0.209 0.000 1.377 29 M HN 0.454 nan 8.290 nan 0.000 0.415 30 A N -0.281 122.656 122.820 0.196 0.000 1.908 30 A HA -0.207 4.113 4.320 0.001 0.000 0.218 30 A C 2.271 179.942 177.584 0.144 0.000 1.181 30 A CA 2.337 54.499 52.037 0.207 0.000 0.627 30 A CB -0.936 18.110 19.000 0.076 0.000 0.818 30 A HN 0.481 nan 8.150 nan 0.000 0.445 31 S N -1.853 113.891 115.700 0.074 0.000 2.356 31 S HA -0.212 4.258 4.470 0.001 0.000 0.223 31 S C 1.925 176.573 174.600 0.079 0.000 1.032 31 S CA 1.652 59.881 58.200 0.049 0.000 1.005 31 S CB -0.612 62.594 63.200 0.010 0.000 0.867 31 S HN 0.691 nan 8.310 nan 0.000 0.449 32 Y N 1.212 121.511 120.300 -0.002 0.000 2.081 32 Y HA -0.174 4.378 4.550 0.002 0.000 0.280 32 Y C 1.761 177.583 175.900 -0.131 0.000 1.163 32 Y CA 2.085 60.142 58.100 -0.071 0.000 1.135 32 Y CB -0.969 37.458 38.460 -0.055 0.000 0.970 32 Y HN 0.383 nan 8.280 nan 0.000 0.498 33 F N 0.451 120.317 119.950 -0.140 0.000 2.216 33 F HA -0.207 4.321 4.527 0.001 0.000 0.300 33 F C 2.251 177.956 175.800 -0.159 0.000 1.085 33 F CA 1.316 59.177 58.000 -0.231 0.000 1.326 33 F CB -0.289 38.722 39.000 0.019 0.000 1.027 33 F HN 0.101 nan 8.300 nan 0.000 0.497 34 D N -0.199 120.246 120.400 0.075 0.000 2.117 34 D HA -0.150 4.491 4.640 0.001 0.000 0.197 34 D C 2.365 178.647 176.300 -0.029 0.000 0.987 34 D CA 1.788 55.809 54.000 0.035 0.000 0.829 34 D CB -0.482 40.338 40.800 0.033 0.000 0.961 34 D HN 0.258 nan 8.370 nan 0.000 0.460 35 S N 0.426 116.077 115.700 -0.082 0.000 2.507 35 S HA -0.091 4.380 4.470 0.001 0.000 0.235 35 S C 1.813 176.340 174.600 -0.121 0.000 0.988 35 S CA 0.318 58.466 58.200 -0.088 0.000 0.944 35 S CB -0.594 62.561 63.200 -0.075 0.000 0.762 35 S HN 0.521 nan 8.310 nan 0.000 0.526 36 I N -3.712 116.750 120.570 -0.180 0.000 3.936 36 I HA 0.639 4.809 4.170 0.001 0.000 0.330 36 I C 1.157 177.228 176.117 -0.076 0.000 1.509 36 I CA -0.073 61.132 61.300 -0.158 0.000 1.126 36 I CB -0.061 37.771 38.000 -0.280 0.000 1.115 36 I HN 0.271 nan 8.210 nan 0.000 0.424 37 G N 2.320 111.098 108.800 -0.037 0.000 2.176 37 G HA2 -0.243 3.717 3.960 0.001 0.000 0.253 37 G HA3 -0.243 3.717 3.960 0.001 0.000 0.253 37 G C 0.127 175.051 174.900 0.040 0.000 0.979 37 G CA 0.164 45.266 45.100 0.003 0.000 0.641 37 G HN 0.407 nan 8.290 nan 0.000 0.530 38 L N 0.442 121.704 121.223 0.065 0.000 2.512 38 L HA 0.358 4.698 4.340 0.001 0.000 0.247 38 L C 1.641 178.620 176.870 0.181 0.000 1.204 38 L CA -0.755 54.173 54.840 0.146 0.000 1.153 38 L CB 0.712 42.849 42.059 0.130 0.000 1.415 38 L HN -0.092 nan 8.230 nan 0.000 0.406 39 K N 1.419 121.891 120.400 0.120 0.000 2.209 39 K HA -0.069 4.252 4.320 0.001 0.000 0.204 39 K C 1.964 178.620 176.600 0.093 0.000 1.048 39 K CA 1.034 57.380 56.287 0.098 0.000 0.940 39 K CB -0.297 32.240 32.500 0.061 0.000 0.729 39 K HN 0.564 nan 8.250 nan 0.000 0.451 40 G N -0.617 108.234 108.800 0.085 0.000 2.394 40 G HA2 -0.195 3.765 3.960 0.001 0.000 0.214 40 G HA3 -0.195 3.765 3.960 0.001 0.000 0.214 40 G C 1.313 176.189 174.900 -0.039 0.000 1.176 40 G CA 0.285 45.387 45.100 0.004 0.000 0.786 40 G HN 0.200 nan 8.290 nan 0.000 0.533 41 F N 1.323 121.172 119.950 -0.168 0.000 2.171 41 F HA -0.051 4.476 4.527 0.001 0.000 0.300 41 F C 3.081 178.765 175.800 -0.192 0.000 1.090 41 F CA 1.382 59.148 58.000 -0.390 0.000 1.293 41 F CB -0.334 38.022 39.000 -1.074 0.000 1.013 41 F HN 0.206 nan 8.300 nan 0.000 0.486 42 S N 0.095 115.892 115.700 0.161 0.000 2.368 42 S HA -0.263 4.207 4.470 0.001 0.000 0.225 42 S C 2.053 176.754 174.600 0.168 0.000 1.030 42 S CA 1.748 60.079 58.200 0.219 0.000 0.999 42 S CB -0.591 62.722 63.200 0.189 0.000 0.844 42 S HN 0.484 nan 8.310 nan 0.000 0.459 43 N N -0.244 118.530 118.700 0.123 0.000 2.104 43 N HA -0.182 4.558 4.740 0.001 0.000 0.190 43 N C 1.448 177.032 175.510 0.123 0.000 1.024 43 N CA 1.950 55.059 53.050 0.098 0.000 0.853 43 N CB -0.630 37.894 38.487 0.061 0.000 1.008 43 N HN 0.671 nan 8.380 nan 0.000 0.424 44 W N 0.339 121.611 121.300 -0.047 0.000 2.338 44 W HA -0.133 4.527 4.660 0.000 0.000 0.304 44 W C 1.995 178.506 176.519 -0.013 0.000 1.212 44 W CA 1.373 58.691 57.345 -0.045 0.000 1.264 44 W CB -0.108 29.305 29.460 -0.079 0.000 1.142 44 W HN 0.088 nan 8.180 nan 0.000 0.512 45 M N 0.203 120.031 119.600 0.381 0.000 2.132 45 M HA -0.142 4.338 4.480 0.001 0.000 0.263 45 M C 1.957 178.346 176.300 0.148 0.000 1.065 45 M CA 1.752 57.217 55.300 0.275 0.000 1.122 45 M CB -1.531 31.264 32.600 0.325 0.000 1.365 45 M HN 0.084 nan 8.290 nan 0.000 0.411 46 R N -0.512 120.062 120.500 0.122 0.000 2.081 46 R HA -0.088 4.253 4.340 0.001 0.000 0.235 46 R C 2.265 178.638 176.300 0.121 0.000 1.131 46 R CA 1.201 57.382 56.100 0.134 0.000 0.960 46 R CB -0.631 29.722 30.300 0.088 0.000 0.856 46 R HN 0.185 nan 8.270 nan 0.000 0.436 47 V N 0.802 120.695 119.914 -0.036 0.000 2.343 47 V HA -0.249 3.871 4.120 0.001 0.000 0.247 47 V C 2.296 178.225 176.094 -0.274 0.000 1.051 47 V CA 1.791 63.995 62.300 -0.159 0.000 1.036 47 V CB -0.456 31.265 31.823 -0.168 0.000 0.654 47 V HN 0.252 nan 8.190 nan 0.000 0.451 48 Q N -0.207 119.393 119.800 -0.334 0.000 2.119 48 Q HA -0.203 4.137 4.340 0.001 0.000 0.201 48 Q C 2.008 177.979 176.000 -0.049 0.000 0.972 48 Q CA 2.034 57.617 55.803 -0.368 0.000 0.847 48 Q CB -0.509 27.822 28.738 -0.678 0.000 0.903 48 Q HN 0.819 nan 8.270 nan 0.000 0.433 49 W N 0.919 122.165 121.300 -0.090 0.000 2.358 49 W HA -0.232 4.428 4.660 -0.000 0.000 0.303 49 W C 1.121 177.534 176.519 -0.176 0.000 1.208 49 W CA 1.748 59.078 57.345 -0.025 0.000 1.274 49 W CB -0.380 29.085 29.460 0.009 0.000 1.138 49 W HN 0.295 nan 8.180 nan 0.000 0.515 50 Q N 0.530 119.950 119.800 -0.634 0.000 2.119 50 Q HA -0.218 4.122 4.340 0.001 0.000 0.201 50 Q C 2.014 177.543 176.000 -0.785 0.000 0.972 50 Q CA 1.866 57.056 55.803 -1.020 0.000 0.847 50 Q CB -0.437 27.401 28.738 -1.500 0.000 0.903 50 Q HN 0.240 nan 8.270 nan 0.000 0.433 51 E N 0.951 120.816 120.200 -0.558 0.000 2.058 51 E HA -0.182 4.168 4.350 0.001 0.000 0.194 51 E C 1.964 178.222 176.600 -0.570 0.000 0.997 51 E CA 1.099 57.274 56.400 -0.376 0.000 0.801 51 E CB 0.121 29.651 29.700 -0.284 0.000 0.746 51 E HN 0.258 nan 8.360 nan 0.000 0.450 52 E N 0.104 120.081 120.200 -0.372 0.000 2.110 52 E HA -0.158 4.193 4.350 0.001 0.000 0.193 52 E C 2.292 178.805 176.600 -0.146 0.000 0.988 52 E CA 0.690 56.974 56.400 -0.193 0.000 0.804 52 E CB -0.247 29.491 29.700 0.065 0.000 0.745 52 E HN 0.354 nan 8.360 nan 0.000 0.458 53 L N 0.233 121.279 121.223 -0.294 0.000 2.046 53 L HA -0.181 4.159 4.340 0.001 0.000 0.208 53 L C 2.604 179.394 176.870 -0.133 0.000 1.077 53 L CA 0.884 55.558 54.840 -0.277 0.000 0.747 53 L CB -0.488 41.258 42.059 -0.522 0.000 0.896 53 L HN 0.137 nan 8.230 nan 0.000 0.432 54 M N -0.792 118.735 119.600 -0.121 0.000 2.117 54 M HA -0.205 4.276 4.480 0.001 0.000 0.262 54 M C 2.245 178.649 176.300 0.174 0.000 1.065 54 M CA 1.828 57.149 55.300 0.036 0.000 1.114 54 M CB -1.439 31.237 32.600 0.127 0.000 1.361 54 M HN 0.368 nan 8.290 nan 0.000 0.408 55 H N -0.408 118.734 119.070 0.119 0.000 2.387 55 H HA -0.042 4.514 4.556 0.000 0.000 0.299 55 H C 2.102 177.598 175.328 0.280 0.000 1.090 55 H CA 0.929 57.111 56.048 0.223 0.000 1.332 55 H CB 0.086 30.067 29.762 0.366 0.000 1.386 55 H HN 0.450 nan 8.280 nan 0.000 0.516 56 A N 1.270 124.274 122.820 0.306 0.000 1.873 56 A HA -0.154 4.167 4.320 0.001 0.000 0.215 56 A C 2.333 180.044 177.584 0.210 0.000 1.186 56 A CA 1.195 53.370 52.037 0.231 0.000 0.616 56 A CB -0.304 18.771 19.000 0.124 0.000 0.823 56 A HN 0.199 nan 8.150 nan 0.000 0.442 57 M N -0.226 119.442 119.600 0.114 0.000 2.149 57 M HA -0.146 4.334 4.480 0.001 0.000 0.261 57 M C 2.079 178.505 176.300 0.211 0.000 1.064 57 M CA 1.872 57.222 55.300 0.083 0.000 1.102 57 M CB -1.070 31.514 32.600 -0.027 0.000 1.369 57 M HN 0.578 nan 8.290 nan 0.000 0.408 58 K N 0.121 120.642 120.400 0.201 0.000 2.032 58 K HA -0.185 4.135 4.320 0.001 0.000 0.209 58 K C 2.064 178.909 176.600 0.407 0.000 1.048 58 K CA 1.511 57.931 56.287 0.221 0.000 0.927 58 K CB -0.138 32.380 32.500 0.031 0.000 0.712 58 K HN 0.239 nan 8.250 nan 0.000 0.441 59 M N -0.066 119.813 119.600 0.465 0.000 2.254 59 M HA -0.098 4.383 4.480 0.001 0.000 0.265 59 M C 1.850 178.325 176.300 0.292 0.000 1.066 59 M CA 1.202 56.759 55.300 0.428 0.000 1.123 59 M CB -0.120 32.648 32.600 0.280 0.000 1.388 59 M HN 0.229 nan 8.290 nan 0.000 0.425 60 F N 1.348 121.373 119.950 0.124 0.000 2.095 60 F HA -0.307 4.220 4.527 0.000 0.000 0.298 60 F C 1.658 177.478 175.800 0.032 0.000 1.104 60 F CA 2.118 60.153 58.000 0.058 0.000 1.232 60 F CB -0.290 38.734 39.000 0.040 0.000 0.987 60 F HN 0.211 nan 8.300 nan 0.000 0.475 61 D N -0.110 120.476 120.400 0.310 0.000 2.144 61 D HA -0.206 4.434 4.640 0.001 0.000 0.200 61 D C 2.007 178.305 176.300 -0.002 0.000 0.978 61 D CA 1.344 55.434 54.000 0.150 0.000 0.833 61 D CB -0.743 40.162 40.800 0.176 0.000 0.961 61 D HN 0.399 nan 8.370 nan 0.000 0.470 62 F N 1.371 121.210 119.950 -0.185 0.000 2.146 62 F HA -0.191 4.337 4.527 0.000 0.000 0.298 62 F C 2.104 177.701 175.800 -0.339 0.000 1.096 62 F CA 0.945 58.696 58.000 -0.415 0.000 1.275 62 F CB -0.135 38.224 39.000 -1.068 0.000 1.008 62 F HN -0.224 nan 8.300 nan 0.000 0.480 63 V N -0.569 119.209 119.914 -0.226 0.000 2.295 63 V HA -0.293 3.828 4.120 0.001 0.000 0.246 63 V C 2.650 178.538 176.094 -0.343 0.000 1.049 63 V CA 2.016 64.142 62.300 -0.289 0.000 1.024 63 V CB -1.117 30.604 31.823 -0.170 0.000 0.648 63 V HN 0.513 nan 8.190 nan 0.000 0.447 64 S N -0.830 114.670 115.700 -0.332 0.000 2.368 64 S HA -0.263 4.208 4.470 0.001 0.000 0.225 64 S C 2.052 176.500 174.600 -0.254 0.000 1.030 64 S CA 1.967 59.993 58.200 -0.290 0.000 0.999 64 S CB -0.293 62.736 63.200 -0.284 0.000 0.844 64 S HN 0.677 nan 8.310 nan 0.000 0.459 65 E N 0.309 120.342 120.200 -0.279 0.000 2.058 65 E HA -0.128 4.223 4.350 0.001 0.000 0.194 65 E C 1.772 178.178 176.600 -0.324 0.000 0.997 65 E CA 0.897 57.134 56.400 -0.272 0.000 0.801 65 E CB -0.027 29.505 29.700 -0.280 0.000 0.746 65 E HN 0.395 nan 8.360 nan 0.000 0.450 66 R N -0.550 119.660 120.500 -0.483 0.000 2.343 66 R HA 0.011 4.351 4.340 0.001 0.000 0.202 66 R C 1.093 177.237 176.300 -0.261 0.000 1.023 66 R CA 0.740 56.594 56.100 -0.410 0.000 1.084 66 R CB 0.073 30.039 30.300 -0.556 0.000 0.956 66 R HN 0.336 nan 8.270 nan 0.000 0.478 67 G N 0.496 109.160 108.800 -0.226 0.000 2.143 67 G HA2 -0.255 3.705 3.960 0.001 0.000 0.248 67 G HA3 -0.255 3.705 3.960 0.001 0.000 0.248 67 G C 0.474 175.280 174.900 -0.158 0.000 0.991 67 G CA 0.132 45.134 45.100 -0.164 0.000 0.689 67 G HN 0.598 nan 8.290 nan 0.000 0.522 68 G N -0.934 107.750 108.800 -0.193 0.000 2.580 68 G HA2 0.613 4.573 3.960 0.001 0.000 0.278 68 G HA3 0.613 4.573 3.960 0.001 0.000 0.278 68 G C -0.122 174.674 174.900 -0.173 0.000 1.212 68 G CA -0.407 44.593 45.100 -0.166 0.000 0.939 68 G HN 0.592 nan 8.290 nan 0.000 0.513 69 R N -0.081 120.329 120.500 -0.150 0.000 2.360 69 R HA 0.428 4.768 4.340 0.001 0.000 0.318 69 R C -0.644 175.546 176.300 -0.183 0.000 0.950 69 R CA -0.519 55.484 56.100 -0.161 0.000 0.837 69 R CB 1.081 31.313 30.300 -0.114 0.000 1.165 69 R HN 0.270 nan 8.270 nan 0.000 0.458 70 V N 5.236 124.989 119.914 -0.269 0.000 2.521 70 V HA 0.161 4.281 4.120 0.001 0.000 0.286 70 V C 0.463 176.433 176.094 -0.207 0.000 1.034 70 V CA 0.039 62.172 62.300 -0.279 0.000 1.045 70 V CB 0.765 32.272 31.823 -0.527 0.000 0.974 70 V HN 0.618 nan 8.190 nan 0.000 0.480 71 K N 5.577 125.838 120.400 -0.231 0.000 2.265 71 K HA 0.545 4.866 4.320 0.001 0.000 0.267 71 K C -0.937 175.373 176.600 -0.483 0.000 0.994 71 K CA -0.648 55.440 56.287 -0.331 0.000 0.860 71 K CB 0.958 33.228 32.500 -0.383 0.000 1.099 71 K HN 0.610 nan 8.250 nan 0.000 0.448 72 L N 5.440 126.477 121.223 -0.310 0.000 2.305 72 L HA 0.326 4.667 4.340 0.001 0.000 0.281 72 L C -0.574 176.123 176.870 -0.290 0.000 1.085 72 L CA -0.680 54.028 54.840 -0.220 0.000 0.813 72 L CB 0.423 42.462 42.059 -0.034 0.000 1.157 72 L HN 0.629 nan 8.230 nan 0.000 0.436 73 Y N 1.042 121.368 120.300 0.044 0.000 2.568 73 Y HA 0.568 5.120 4.550 0.004 0.000 0.327 73 Y C 0.713 176.628 175.900 0.025 0.000 1.163 73 Y CA -1.069 57.049 58.100 0.030 0.000 1.219 73 Y CB 1.281 39.757 38.460 0.028 0.000 1.308 73 Y HN 0.613 nan 8.280 nan 0.000 0.503 74 A N 0.888 123.830 122.820 0.202 0.000 2.531 74 A HA 0.327 4.648 4.320 0.001 0.000 0.236 74 A C -0.581 177.068 177.584 0.107 0.000 1.062 74 A CA -0.287 51.817 52.037 0.111 0.000 0.760 74 A CB -0.346 18.704 19.000 0.084 0.000 0.995 74 A HN 0.492 nan 8.150 nan 0.000 0.501 75 V N 4.102 124.058 119.914 0.070 0.000 2.364 75 V HA 0.230 4.350 4.120 0.001 0.000 0.272 75 V C 0.636 176.822 176.094 0.153 0.000 1.036 75 V CA -0.386 61.971 62.300 0.096 0.000 0.880 75 V CB 0.793 32.597 31.823 -0.032 0.000 0.991 75 V HN 1.078 nan 8.190 nan 0.000 0.460 76 E N 3.884 124.185 120.200 0.168 0.000 2.392 76 E HA 0.209 4.559 4.350 0.001 0.000 0.259 76 E C 0.014 176.809 176.600 0.325 0.000 1.108 76 E CA -0.646 55.836 56.400 0.137 0.000 0.916 76 E CB 1.163 30.836 29.700 -0.045 0.000 0.989 76 E HN 0.728 nan 8.360 nan 0.000 0.432 77 E N 2.379 122.715 120.200 0.227 0.000 2.344 77 E HA 0.113 4.463 4.350 0.001 0.000 0.270 77 E C -1.910 174.829 176.600 0.232 0.000 1.021 77 E CA -1.846 54.690 56.400 0.225 0.000 0.887 77 E CB 0.598 30.360 29.700 0.104 0.000 0.997 77 E HN 0.377 nan 8.360 nan 0.000 0.429 78 P HA 0.341 nan 4.420 nan 0.000 0.285 78 P C -2.619 174.671 177.300 -0.017 0.000 1.269 78 P CA -1.770 61.428 63.100 0.163 0.000 0.844 78 P CB 0.419 32.075 31.700 -0.073 0.000 1.094 79 P HA -0.008 nan 4.420 nan 0.000 0.269 79 P C 0.630 177.667 177.300 -0.439 0.000 1.211 79 P CA 0.351 63.253 63.100 -0.330 0.000 0.781 79 P CB 0.124 31.545 31.700 -0.464 0.000 0.877 80 S N -1.757 113.576 115.700 -0.611 0.000 2.733 80 S HA 0.216 4.687 4.470 0.001 0.000 0.247 80 S C 0.244 174.484 174.600 -0.601 0.000 1.043 80 S CA -0.249 57.689 58.200 -0.436 0.000 1.066 80 S CB 0.245 63.311 63.200 -0.223 0.000 1.045 80 S HN 0.324 nan 8.310 nan 0.000 0.586 81 E N 0.476 120.007 120.200 -1.114 0.000 2.340 81 E HA 0.462 4.812 4.350 0.001 0.000 0.273 81 E C -1.631 174.187 176.600 -1.303 0.000 0.891 81 E CA -0.412 55.475 56.400 -0.855 0.000 0.757 81 E CB 1.772 31.218 29.700 -0.423 0.000 1.231 81 E HN 0.365 nan 8.360 nan 0.000 0.439 82 W N 0.780 121.641 121.300 -0.732 0.000 3.031 82 W HA 0.236 4.896 4.660 0.000 0.000 0.337 82 W C 0.492 176.790 176.519 -0.369 0.000 1.187 82 W CA -0.513 56.461 57.345 -0.619 0.000 1.166 82 W CB 1.253 30.236 29.460 -0.795 0.000 1.437 82 W HN 0.468 nan 8.180 nan 0.000 0.551 83 D N 0.699 121.124 120.400 0.042 0.000 2.224 83 D HA -0.060 4.580 4.640 0.001 0.000 0.205 83 D C 0.836 177.216 176.300 0.133 0.000 0.965 83 D CA 1.476 55.519 54.000 0.072 0.000 0.852 83 D CB 0.595 41.439 40.800 0.072 0.000 0.947 83 D HN 0.248 nan 8.370 nan 0.000 0.494 84 S N -2.216 113.586 115.700 0.169 0.000 2.611 84 S HA 0.252 4.723 4.470 0.001 0.000 0.270 84 S C -2.662 172.076 174.600 0.229 0.000 1.131 84 S CA -1.021 57.300 58.200 0.201 0.000 0.826 84 S CB 1.905 65.185 63.200 0.133 0.000 1.095 84 S HN -0.355 nan 8.310 nan 0.000 0.461 85 P HA -0.086 nan 4.420 nan 0.000 0.216 85 P C 1.786 179.281 177.300 0.325 0.000 1.153 85 P CA 0.862 64.159 63.100 0.329 0.000 0.858 85 P CB -0.044 31.682 31.700 0.045 0.000 0.789 86 L N -0.112 121.234 121.223 0.205 0.000 1.989 86 L HA -0.166 4.174 4.340 0.001 0.000 0.211 86 L C 2.211 179.204 176.870 0.204 0.000 1.071 86 L CA 2.375 57.327 54.840 0.186 0.000 0.749 86 L CB -1.635 40.492 42.059 0.113 0.000 0.890 86 L HN -0.094 nan 8.230 nan 0.000 0.431 87 A N -0.476 122.456 122.820 0.188 0.000 1.902 87 A HA -0.090 4.231 4.320 0.001 0.000 0.217 87 A C 2.471 180.207 177.584 0.253 0.000 1.181 87 A CA 1.947 54.130 52.037 0.244 0.000 0.623 87 A CB -1.253 17.902 19.000 0.259 0.000 0.818 87 A HN 0.639 nan 8.150 nan 0.000 0.443 88 A N -1.321 121.496 122.820 -0.005 0.000 1.908 88 A HA -0.082 4.239 4.320 0.001 0.000 0.218 88 A C 1.991 179.430 177.584 -0.241 0.000 1.181 88 A CA 1.633 53.342 52.037 -0.546 0.000 0.627 88 A CB -0.725 17.837 19.000 -0.730 0.000 0.818 88 A HN 0.499 nan 8.150 nan 0.000 0.445 89 F N -0.206 119.758 119.950 0.024 0.000 2.367 89 F HA -0.010 4.517 4.527 0.001 0.000 0.298 89 F C 2.365 178.219 175.800 0.090 0.000 1.094 89 F CA 1.384 59.409 58.000 0.042 0.000 1.409 89 F CB -0.054 38.945 39.000 -0.001 0.000 1.064 89 F HN 0.295 nan 8.300 nan 0.000 0.528 90 E N -0.875 119.470 120.200 0.242 0.000 2.110 90 E HA -0.216 4.135 4.350 0.001 0.000 0.193 90 E C 1.976 178.658 176.600 0.137 0.000 0.988 90 E CA 1.128 57.628 56.400 0.168 0.000 0.804 90 E CB -0.195 29.552 29.700 0.078 0.000 0.745 90 E HN 0.489 nan 8.360 nan 0.000 0.458 91 H N -0.314 118.848 119.070 0.155 0.000 2.423 91 H HA -0.063 4.493 4.556 -0.000 0.000 0.297 91 H C 2.290 177.735 175.328 0.195 0.000 1.075 91 H CA 1.031 57.186 56.048 0.178 0.000 1.342 91 H CB 0.096 29.987 29.762 0.215 0.000 1.395 91 H HN 0.056 nan 8.280 nan 0.000 0.530 92 V N 0.899 120.950 119.914 0.228 0.000 2.255 92 V HA -0.304 3.816 4.120 0.001 0.000 0.247 92 V C 2.288 178.606 176.094 0.374 0.000 1.051 92 V CA 1.992 64.472 62.300 0.300 0.000 1.018 92 V CB -0.867 31.016 31.823 0.099 0.000 0.641 92 V HN 0.355 nan 8.190 nan 0.000 0.445 93 Y N 1.231 121.661 120.300 0.217 0.000 2.128 93 Y HA -0.255 4.295 4.550 0.001 0.000 0.284 93 Y C 2.561 178.556 175.900 0.159 0.000 1.154 93 Y CA 2.157 60.365 58.100 0.180 0.000 1.149 93 Y CB -0.299 38.239 38.460 0.130 0.000 0.976 93 Y HN 0.376 nan 8.280 nan 0.000 0.505 94 E N -1.455 118.820 120.200 0.125 0.000 2.077 94 E HA -0.302 4.048 4.350 0.001 0.000 0.193 94 E C 2.019 178.655 176.600 0.059 0.000 0.989 94 E CA 1.418 57.833 56.400 0.025 0.000 0.800 94 E CB -0.383 29.361 29.700 0.072 0.000 0.746 94 E HN 0.647 nan 8.360 nan 0.000 0.452 95 H N 1.034 120.170 119.070 0.109 0.000 2.353 95 H HA -0.072 4.484 4.556 0.000 0.000 0.300 95 H C 1.931 177.323 175.328 0.105 0.000 1.090 95 H CA 1.519 57.653 56.048 0.144 0.000 1.327 95 H CB 0.235 30.120 29.762 0.206 0.000 1.383 95 H HN 0.006 nan 8.280 nan 0.000 0.508 96 E N 0.099 120.319 120.200 0.033 0.000 2.106 96 E HA -0.109 4.242 4.350 0.001 0.000 0.192 96 E C 2.580 179.093 176.600 -0.144 0.000 0.984 96 E CA 0.975 57.356 56.400 -0.032 0.000 0.806 96 E CB -0.354 29.412 29.700 0.111 0.000 0.750 96 E HN 0.372 nan 8.360 nan 0.000 0.458 97 V N 2.641 122.404 119.914 -0.252 0.000 2.287 97 V HA -0.290 3.830 4.120 0.001 0.000 0.248 97 V C 1.957 177.967 176.094 -0.139 0.000 1.053 97 V CA 1.884 64.042 62.300 -0.237 0.000 1.027 97 V CB -0.589 31.036 31.823 -0.330 0.000 0.646 97 V HN 0.215 nan 8.190 nan 0.000 0.447 98 N N 0.200 118.824 118.700 -0.127 0.000 2.104 98 N HA -0.145 4.595 4.740 0.001 0.000 0.190 98 N C 1.766 177.216 175.510 -0.100 0.000 1.024 98 N CA 1.513 54.508 53.050 -0.091 0.000 0.853 98 N CB -0.764 37.692 38.487 -0.052 0.000 1.008 98 N HN 0.369 nan 8.380 nan 0.000 0.424 99 V N 1.173 120.980 119.914 -0.178 0.000 2.332 99 V HA -0.229 3.891 4.120 0.001 0.000 0.248 99 V C 2.222 178.304 176.094 -0.020 0.000 1.055 99 V CA 1.887 64.126 62.300 -0.103 0.000 1.038 99 V CB -1.036 30.718 31.823 -0.115 0.000 0.651 99 V HN 0.361 nan 8.190 nan 0.000 0.450 100 T N 0.776 115.313 114.554 -0.029 0.000 2.720 100 T HA -0.238 4.112 4.350 0.001 0.000 0.268 100 T C 1.821 176.540 174.700 0.032 0.000 1.037 100 T CA 1.961 64.065 62.100 0.007 0.000 1.144 100 T CB -0.301 68.557 68.868 -0.016 0.000 0.864 100 T HN 0.752 nan 8.240 nan 0.000 0.444 101 K N 1.267 121.664 120.400 -0.005 0.000 2.148 101 K HA -0.033 4.287 4.320 0.001 0.000 0.204 101 K C 2.294 178.934 176.600 0.066 0.000 1.050 101 K CA 0.981 57.273 56.287 0.008 0.000 0.942 101 K CB -0.194 32.276 32.500 -0.051 0.000 0.724 101 K HN 0.221 nan 8.250 nan 0.000 0.446 102 R N 0.562 121.087 120.500 0.042 0.000 2.081 102 R HA -0.001 4.339 4.340 0.001 0.000 0.235 102 R C 2.373 178.711 176.300 0.064 0.000 1.131 102 R CA 1.238 57.368 56.100 0.050 0.000 0.960 102 R CB -0.289 30.031 30.300 0.035 0.000 0.856 102 R HN 0.177 nan 8.270 nan 0.000 0.436 103 I N 0.164 120.772 120.570 0.063 0.000 2.226 103 I HA -0.273 3.898 4.170 0.001 0.000 0.245 103 I C 2.289 178.450 176.117 0.073 0.000 1.100 103 I CA 1.685 63.017 61.300 0.053 0.000 1.374 103 I CB -1.158 36.879 38.000 0.062 0.000 1.057 103 I HN 0.268 nan 8.210 nan 0.000 0.413 104 H N 1.152 120.228 119.070 0.010 0.000 2.319 104 H HA -0.202 4.355 4.556 0.001 0.000 0.299 104 H C 2.200 177.548 175.328 0.033 0.000 1.092 104 H CA 2.332 58.392 56.048 0.019 0.000 1.302 104 H CB 0.134 29.905 29.762 0.015 0.000 1.373 104 H HN 0.351 nan 8.280 nan 0.000 0.497 105 E N 0.171 120.490 120.200 0.198 0.000 2.077 105 E HA -0.163 4.188 4.350 0.001 0.000 0.193 105 E C 2.447 179.087 176.600 0.067 0.000 0.989 105 E CA 1.070 57.548 56.400 0.131 0.000 0.800 105 E CB -0.083 29.684 29.700 0.111 0.000 0.746 105 E HN 0.464 nan 8.360 nan 0.000 0.452 106 L N 0.511 121.767 121.223 0.056 0.000 2.043 106 L HA -0.229 4.112 4.340 0.001 0.000 0.212 106 L C 2.400 179.301 176.870 0.051 0.000 1.075 106 L CA 0.963 55.831 54.840 0.047 0.000 0.752 106 L CB -0.291 41.785 42.059 0.029 0.000 0.891 106 L HN 0.114 nan 8.230 nan 0.000 0.432 107 V N -0.395 119.529 119.914 0.017 0.000 2.307 107 V HA -0.277 3.844 4.120 0.001 0.000 0.245 107 V C 2.314 178.466 176.094 0.097 0.000 1.045 107 V CA 1.771 64.091 62.300 0.034 0.000 1.024 107 V CB -0.464 31.316 31.823 -0.073 0.000 0.651 107 V HN 0.455 nan 8.190 nan 0.000 0.449 108 E N -0.438 119.764 120.200 0.003 0.000 2.097 108 E HA -0.323 4.028 4.350 0.001 0.000 0.196 108 E C 2.147 178.787 176.600 0.067 0.000 1.000 108 E CA 1.962 58.377 56.400 0.026 0.000 0.804 108 E CB -0.230 29.477 29.700 0.012 0.000 0.740 108 E HN 0.580 nan 8.360 nan 0.000 0.454 109 M N 0.441 120.083 119.600 0.071 0.000 2.099 109 M HA -0.154 4.326 4.480 0.001 0.000 0.262 109 M C 2.329 178.685 176.300 0.093 0.000 1.067 109 M CA 1.717 57.061 55.300 0.072 0.000 1.124 109 M CB -0.073 32.566 32.600 0.065 0.000 1.353 109 M HN 0.121 nan 8.290 nan 0.000 0.410 110 A N 0.780 123.681 122.820 0.135 0.000 1.908 110 A HA -0.227 4.093 4.320 0.001 0.000 0.218 110 A C 2.091 179.783 177.584 0.181 0.000 1.181 110 A CA 2.085 54.233 52.037 0.185 0.000 0.627 110 A CB -0.765 18.400 19.000 0.275 0.000 0.818 110 A HN 0.650 nan 8.150 nan 0.000 0.445 111 M N -1.132 118.575 119.600 0.178 0.000 2.065 111 M HA -0.222 4.258 4.480 0.001 0.000 0.259 111 M C 2.560 178.901 176.300 0.068 0.000 1.071 111 M CA 2.086 57.440 55.300 0.090 0.000 1.109 111 M CB -0.494 32.136 32.600 0.050 0.000 1.313 111 M HN 0.596 nan 8.290 nan 0.000 0.408 112 Q N 1.116 120.950 119.800 0.057 0.000 2.181 112 Q HA -0.190 4.150 4.340 0.001 0.000 0.205 112 Q C 0.907 176.920 176.000 0.021 0.000 0.980 112 Q CA 1.591 57.416 55.803 0.036 0.000 0.862 112 Q CB -0.085 28.674 28.738 0.035 0.000 0.905 112 Q HN 0.622 nan 8.270 nan 0.000 0.429 113 E N 0.198 120.413 120.200 0.025 0.000 2.479 113 E HA 0.034 4.384 4.350 0.001 0.000 0.193 113 E C -0.402 176.163 176.600 -0.058 0.000 1.049 113 E CA -0.175 56.221 56.400 -0.006 0.000 0.870 113 E CB 0.216 29.922 29.700 0.010 0.000 0.944 113 E HN 0.242 nan 8.360 nan 0.000 0.492 114 K N 1.680 122.047 120.400 -0.054 0.000 3.071 114 K HA -0.185 4.136 4.320 0.001 0.000 0.262 114 K C -0.449 175.928 176.600 -0.372 0.000 0.977 114 K CA 0.571 56.720 56.287 -0.231 0.000 0.721 114 K CB -1.080 31.209 32.500 -0.351 0.000 1.293 114 K HN 0.112 nan 8.250 nan 0.000 0.475 115 D N 0.316 120.680 120.400 -0.061 0.000 2.494 115 D HA 0.093 4.734 4.640 0.001 0.000 0.217 115 D C 0.670 177.120 176.300 0.250 0.000 1.153 115 D CA -0.473 53.542 54.000 0.024 0.000 0.954 115 D CB 0.133 40.989 40.800 0.094 0.000 1.034 115 D HN -0.010 nan 8.370 nan 0.000 0.518 116 F N 1.982 121.999 119.950 0.111 0.000 2.186 116 F HA -0.008 4.519 4.527 0.000 0.000 0.299 116 F C 2.445 178.379 175.800 0.223 0.000 1.090 116 F CA 0.659 58.743 58.000 0.141 0.000 1.307 116 F CB -1.206 37.842 39.000 0.080 0.000 1.019 116 F HN 0.454 nan 8.300 nan 0.000 0.489 117 A N -0.318 122.735 122.820 0.388 0.000 1.902 117 A HA -0.171 4.150 4.320 0.001 0.000 0.217 117 A C 2.306 180.162 177.584 0.454 0.000 1.181 117 A CA 2.321 54.581 52.037 0.371 0.000 0.623 117 A CB -1.269 17.902 19.000 0.285 0.000 0.818 117 A HN 0.342 nan 8.150 nan 0.000 0.443 118 T N -1.675 113.141 114.554 0.437 0.000 2.737 118 T HA -0.140 4.211 4.350 0.001 0.000 0.265 118 T C 1.779 176.651 174.700 0.286 0.000 1.038 118 T CA 1.535 63.867 62.100 0.387 0.000 1.144 118 T CB -0.460 68.609 68.868 0.335 0.000 0.866 118 T HN 0.550 nan 8.240 nan 0.000 0.434 119 Y N 2.749 123.173 120.300 0.206 0.000 2.114 119 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 119 Y C 2.445 178.420 175.900 0.125 0.000 1.165 119 Y CA 1.926 60.116 58.100 0.151 0.000 1.148 119 Y CB -0.564 37.998 38.460 0.170 0.000 0.972 119 Y HN 0.192 nan 8.280 nan 0.000 0.504 120 N N -0.321 118.547 118.700 0.280 0.000 2.104 120 N HA -0.262 4.478 4.740 0.001 0.000 0.190 120 N C 1.778 177.326 175.510 0.064 0.000 1.024 120 N CA 1.740 54.883 53.050 0.154 0.000 0.853 120 N CB -0.790 37.836 38.487 0.231 0.000 1.008 120 N HN 0.441 nan 8.380 nan 0.000 0.424 121 F N 0.892 120.793 119.950 -0.081 0.000 2.134 121 F HA 0.034 4.561 4.527 0.000 0.000 0.299 121 F C 1.788 177.531 175.800 -0.096 0.000 1.097 121 F CA 1.122 58.986 58.000 -0.227 0.000 1.264 121 F CB -0.368 38.129 39.000 -0.839 0.000 1.001 121 F HN 0.065 nan 8.300 nan 0.000 0.479 122 L N 0.188 121.328 121.223 -0.138 0.000 2.265 122 L HA -0.226 4.114 4.340 0.001 0.000 0.215 122 L C 2.444 179.249 176.870 -0.110 0.000 1.117 122 L CA 0.575 55.338 54.840 -0.129 0.000 0.782 122 L CB -0.742 41.256 42.059 -0.102 0.000 0.914 122 L HN 0.202 nan 8.230 nan 0.000 0.441 123 Q N -0.939 118.744 119.800 -0.194 0.000 2.135 123 Q HA -0.270 4.071 4.340 0.001 0.000 0.204 123 Q C 1.852 177.784 176.000 -0.114 0.000 0.981 123 Q CA 1.759 57.454 55.803 -0.179 0.000 0.856 123 Q CB -0.665 27.967 28.738 -0.177 0.000 0.902 123 Q HN 0.641 nan 8.270 nan 0.000 0.425 124 W N 0.378 121.494 121.300 -0.308 0.000 2.325 124 W HA -0.268 4.392 4.660 0.000 0.000 0.299 124 W C 1.530 177.772 176.519 -0.462 0.000 1.215 124 W CA 1.566 58.668 57.345 -0.406 0.000 1.244 124 W CB -0.312 28.803 29.460 -0.574 0.000 1.140 124 W HN 0.166 nan 8.180 nan 0.000 0.523 125 Y N -1.012 119.246 120.300 -0.070 0.000 2.286 125 Y HA -0.171 4.380 4.550 0.001 0.000 0.293 125 Y C 2.437 178.216 175.900 -0.203 0.000 1.124 125 Y CA 1.563 59.596 58.100 -0.113 0.000 1.178 125 Y CB -1.155 37.289 38.460 -0.026 0.000 1.010 125 Y HN -0.268 nan 8.280 nan 0.000 0.536 126 V N -0.052 119.835 119.914 -0.045 0.000 2.282 126 V HA -0.380 3.740 4.120 0.001 0.000 0.249 126 V C 2.480 178.480 176.094 -0.156 0.000 1.057 126 V CA 1.965 64.216 62.300 -0.081 0.000 1.032 126 V CB -1.320 30.450 31.823 -0.090 0.000 0.645 126 V HN 0.474 nan 8.190 nan 0.000 0.447 127 A N -0.274 122.388 122.820 -0.263 0.000 1.898 127 A HA -0.218 4.102 4.320 0.001 0.000 0.216 127 A C 2.194 179.544 177.584 -0.390 0.000 1.181 127 A CA 1.857 53.707 52.037 -0.310 0.000 0.620 127 A CB -0.482 18.295 19.000 -0.371 0.000 0.819 127 A HN 0.551 nan 8.150 nan 0.000 0.442 128 E N -0.242 119.586 120.200 -0.619 0.000 2.077 128 E HA -0.194 4.157 4.350 0.001 0.000 0.193 128 E C 2.139 178.574 176.600 -0.274 0.000 0.989 128 E CA 1.476 57.489 56.400 -0.645 0.000 0.800 128 E CB -0.233 28.770 29.700 -1.162 0.000 0.746 128 E HN 0.482 nan 8.360 nan 0.000 0.452 129 Q N 0.013 119.712 119.800 -0.168 0.000 2.096 129 Q HA -0.116 4.225 4.340 0.001 0.000 0.204 129 Q C 2.374 178.359 176.000 -0.026 0.000 0.982 129 Q CA 1.422 57.201 55.803 -0.039 0.000 0.850 129 Q CB -0.695 28.040 28.738 -0.004 0.000 0.901 129 Q HN 0.289 nan 8.270 nan 0.000 0.422 130 V N 1.137 121.016 119.914 -0.058 0.000 2.282 130 V HA -0.291 3.830 4.120 0.001 0.000 0.249 130 V C 2.347 178.434 176.094 -0.012 0.000 1.057 130 V CA 2.275 64.558 62.300 -0.029 0.000 1.032 130 V CB -0.568 31.222 31.823 -0.054 0.000 0.645 130 V HN 0.446 nan 8.190 nan 0.000 0.447 131 E N -0.347 119.819 120.200 -0.058 0.000 2.077 131 E HA -0.245 4.106 4.350 0.001 0.000 0.193 131 E C 2.241 178.863 176.600 0.037 0.000 0.989 131 E CA 1.567 57.947 56.400 -0.033 0.000 0.800 131 E CB -0.044 29.598 29.700 -0.096 0.000 0.746 131 E HN 0.701 nan 8.360 nan 0.000 0.452 132 E N 0.107 120.338 120.200 0.052 0.000 2.072 132 E HA -0.153 4.197 4.350 0.001 0.000 0.190 132 E C 2.076 178.790 176.600 0.189 0.000 0.982 132 E CA 0.740 57.220 56.400 0.133 0.000 0.803 132 E CB 0.024 29.816 29.700 0.153 0.000 0.755 132 E HN 0.316 nan 8.360 nan 0.000 0.453 133 E N 0.677 120.972 120.200 0.158 0.000 2.085 133 E HA -0.219 4.131 4.350 0.001 0.000 0.194 133 E C 2.073 178.851 176.600 0.297 0.000 0.994 133 E CA 1.018 57.559 56.400 0.236 0.000 0.801 133 E CB -0.107 29.692 29.700 0.165 0.000 0.743 133 E HN 0.195 nan 8.360 nan 0.000 0.453 134 A N 0.881 123.808 122.820 0.179 0.000 1.898 134 A HA -0.155 4.166 4.320 0.001 0.000 0.216 134 A C 2.351 180.005 177.584 0.117 0.000 1.181 134 A CA 1.557 53.669 52.037 0.125 0.000 0.620 134 A CB -0.361 18.681 19.000 0.070 0.000 0.819 134 A HN 0.121 nan 8.150 nan 0.000 0.442 135 S N 0.155 115.947 115.700 0.153 0.000 2.368 135 S HA -0.061 4.409 4.470 0.001 0.000 0.225 135 S C 2.306 177.016 174.600 0.183 0.000 1.030 135 S CA 1.230 59.539 58.200 0.181 0.000 0.999 135 S CB -0.504 62.866 63.200 0.283 0.000 0.844 135 S HN 0.797 nan 8.310 nan 0.000 0.459 136 A N 1.432 124.419 122.820 0.278 0.000 1.902 136 A HA -0.037 4.284 4.320 0.001 0.000 0.217 136 A C 2.127 179.794 177.584 0.138 0.000 1.181 136 A CA 1.349 53.569 52.037 0.305 0.000 0.623 136 A CB -0.727 18.546 19.000 0.454 0.000 0.818 136 A HN 0.403 nan 8.150 nan 0.000 0.443 137 L N 0.395 121.670 121.223 0.088 0.000 2.046 137 L HA -0.167 4.173 4.340 0.001 0.000 0.208 137 L C 1.941 178.732 176.870 -0.131 0.000 1.077 137 L CA 2.802 57.549 54.840 -0.155 0.000 0.747 137 L CB -0.772 41.174 42.059 -0.188 0.000 0.896 137 L HN 0.486 nan 8.230 nan 0.000 0.432 138 D N -0.688 119.664 120.400 -0.079 0.000 2.123 138 D HA -0.220 4.420 4.640 0.001 0.000 0.196 138 D C 2.176 178.372 176.300 -0.173 0.000 0.992 138 D CA 1.719 55.659 54.000 -0.101 0.000 0.833 138 D CB -0.130 40.632 40.800 -0.063 0.000 0.954 138 D HN 0.495 nan 8.370 nan 0.000 0.455 139 I N -0.460 119.952 120.570 -0.264 0.000 2.252 139 I HA -0.204 3.966 4.170 0.001 0.000 0.245 139 I C 2.344 178.230 176.117 -0.385 0.000 1.102 139 I CA 0.380 61.385 61.300 -0.492 0.000 1.385 139 I CB -0.092 37.281 38.000 -1.044 0.000 1.064 139 I HN -0.010 nan 8.210 nan 0.000 0.414 140 V N 0.944 120.716 119.914 -0.236 0.000 2.287 140 V HA -0.298 3.822 4.120 0.001 0.000 0.248 140 V C 2.342 178.369 176.094 -0.111 0.000 1.053 140 V CA 1.972 64.203 62.300 -0.115 0.000 1.027 140 V CB -0.655 31.122 31.823 -0.077 0.000 0.646 140 V HN 0.448 nan 8.190 nan 0.000 0.447 141 E N -0.185 119.939 120.200 -0.128 0.000 2.085 141 E HA -0.268 4.082 4.350 0.001 0.000 0.194 141 E C 2.323 178.873 176.600 -0.083 0.000 0.994 141 E CA 1.420 57.761 56.400 -0.098 0.000 0.801 141 E CB -0.185 29.457 29.700 -0.096 0.000 0.743 141 E HN 0.559 nan 8.360 nan 0.000 0.453 142 K N 0.438 120.774 120.400 -0.106 0.000 2.057 142 K HA -0.098 4.223 4.320 0.001 0.000 0.206 142 K C 2.193 178.760 176.600 -0.056 0.000 1.050 142 K CA 0.839 57.076 56.287 -0.084 0.000 0.935 142 K CB -0.072 32.361 32.500 -0.110 0.000 0.715 142 K HN 0.098 nan 8.250 nan 0.000 0.439 143 L N 0.470 121.652 121.223 -0.068 0.000 2.141 143 L HA -0.149 4.191 4.340 0.001 0.000 0.209 143 L C 2.437 179.306 176.870 -0.000 0.000 1.094 143 L CA 1.079 55.911 54.840 -0.014 0.000 0.763 143 L CB -0.271 41.790 42.059 0.003 0.000 0.908 143 L HN 0.131 nan 8.230 nan 0.000 0.437 144 R N -0.564 119.927 120.500 -0.015 0.000 2.073 144 R HA -0.173 4.167 4.340 0.001 0.000 0.234 144 R C 2.180 178.475 176.300 -0.009 0.000 1.134 144 R CA 1.078 57.173 56.100 -0.008 0.000 0.952 144 R CB -0.561 29.727 30.300 -0.020 0.000 0.850 144 R HN 0.161 nan 8.270 nan 0.000 0.433 145 L N 1.600 122.812 121.223 -0.018 0.000 1.990 145 L HA -0.193 4.147 4.340 0.001 0.000 0.213 145 L C 2.042 178.907 176.870 -0.007 0.000 1.072 145 L CA 1.710 56.540 54.840 -0.017 0.000 0.755 145 L CB -0.786 41.259 42.059 -0.024 0.000 0.889 145 L HN 0.197 nan 8.230 nan 0.000 0.432 146 I N -0.917 119.653 120.570 0.000 0.000 2.264 146 I HA -0.179 3.992 4.170 0.001 0.000 0.248 146 I C 1.948 178.074 176.117 0.014 0.000 1.111 146 I CA 0.880 62.188 61.300 0.013 0.000 1.382 146 I CB -0.887 37.133 38.000 0.034 0.000 1.060 146 I HN 0.520 nan 8.210 nan 0.000 0.418 147 G N 0.878 109.687 108.800 0.015 0.000 2.634 147 G HA2 -0.409 3.551 3.960 0.001 0.000 0.309 147 G HA3 -0.409 3.551 3.960 0.001 0.000 0.309 147 G C 0.567 175.481 174.900 0.022 0.000 1.265 147 G CA 0.808 45.918 45.100 0.017 0.000 0.998 147 G HN 0.386 nan 8.290 nan 0.000 0.551 148 E N 1.055 121.266 120.200 0.018 0.000 2.465 148 E HA 0.212 4.563 4.350 0.001 0.000 0.191 148 E C 0.365 176.976 176.600 0.018 0.000 1.053 148 E CA 0.192 56.604 56.400 0.019 0.000 0.869 148 E CB 0.216 29.926 29.700 0.016 0.000 0.977 148 E HN 0.395 nan 8.360 nan 0.000 0.483 149 D N 0.613 121.023 120.400 0.017 0.000 2.346 149 D HA -0.007 4.633 4.640 0.001 0.000 0.267 149 D C 1.195 177.512 176.300 0.028 0.000 1.320 149 D CA 0.274 54.283 54.000 0.016 0.000 0.951 149 D CB 0.682 41.487 40.800 0.008 0.000 1.079 149 D HN 0.149 nan 8.370 nan 0.000 0.509 150 K N 3.761 124.177 120.400 0.027 0.000 2.057 150 K HA -0.217 4.104 4.320 0.001 0.000 0.207 150 K C 2.329 178.960 176.600 0.052 0.000 1.049 150 K CA 2.080 58.389 56.287 0.037 0.000 0.931 150 K CB -1.049 31.468 32.500 0.028 0.000 0.714 150 K HN 0.555 nan 8.250 nan 0.000 0.440 151 R N 0.387 120.912 120.500 0.041 0.000 2.081 151 R HA 0.265 4.605 4.340 0.001 0.000 0.235 151 R C 2.809 179.159 176.300 0.082 0.000 1.131 151 R CA 2.028 58.158 56.100 0.050 0.000 0.960 151 R CB -1.505 28.804 30.300 0.014 0.000 0.856 151 R HN 0.849 nan 8.270 nan 0.000 0.436 152 A N 0.463 123.317 122.820 0.057 0.000 1.930 152 A HA 0.087 4.407 4.320 0.001 0.000 0.217 152 A C 2.393 180.069 177.584 0.153 0.000 1.175 152 A CA 1.513 53.598 52.037 0.080 0.000 0.627 152 A CB -0.399 18.619 19.000 0.031 0.000 0.815 152 A HN 0.485 nan 8.150 nan 0.000 0.443 153 L N -0.064 121.234 121.223 0.126 0.000 2.017 153 L HA -0.102 4.238 4.340 0.001 0.000 0.208 153 L C 2.295 179.288 176.870 0.205 0.000 1.073 153 L CA 1.713 56.649 54.840 0.160 0.000 0.745 153 L CB -0.482 41.634 42.059 0.096 0.000 0.894 153 L HN 0.409 nan 8.230 nan 0.000 0.432 154 L N -1.863 119.455 121.223 0.159 0.000 2.131 154 L HA -0.222 4.118 4.340 0.001 0.000 0.210 154 L C 2.439 179.395 176.870 0.145 0.000 1.092 154 L CA 1.172 56.099 54.840 0.144 0.000 0.759 154 L CB -0.660 41.465 42.059 0.110 0.000 0.903 154 L HN 0.289 nan 8.230 nan 0.000 0.435 155 F N 0.550 120.513 119.950 0.023 0.000 2.113 155 F HA -0.233 4.294 4.527 0.001 0.000 0.297 155 F C 2.241 178.019 175.800 -0.037 0.000 1.103 155 F CA 1.278 59.274 58.000 -0.007 0.000 1.248 155 F CB -0.095 38.898 39.000 -0.013 0.000 0.999 155 F HN -0.081 nan 8.300 nan 0.000 0.475 156 L N 0.825 122.088 121.223 0.067 0.000 2.046 156 L HA -0.209 4.131 4.340 0.001 0.000 0.208 156 L C 1.941 178.615 176.870 -0.327 0.000 1.077 156 L CA 2.375 57.135 54.840 -0.135 0.000 0.747 156 L CB -1.310 40.725 42.059 -0.040 0.000 0.896 156 L HN 0.280 nan 8.230 nan 0.000 0.432 157 D N -0.862 119.464 120.400 -0.123 0.000 2.123 157 D HA -0.275 4.366 4.640 0.001 0.000 0.196 157 D C 2.179 178.370 176.300 -0.180 0.000 0.992 157 D CA 1.371 55.298 54.000 -0.121 0.000 0.833 157 D CB 0.006 40.929 40.800 0.205 0.000 0.954 157 D HN 0.161 nan 8.370 nan 0.000 0.455 158 K N 0.786 121.081 120.400 -0.175 0.000 2.057 158 K HA -0.096 4.225 4.320 0.001 0.000 0.206 158 K C 1.921 178.366 176.600 -0.258 0.000 1.050 158 K CA 1.355 57.526 56.287 -0.193 0.000 0.935 158 K CB -0.192 32.182 32.500 -0.209 0.000 0.715 158 K HN 0.262 nan 8.250 nan 0.000 0.439 159 E N -0.204 119.773 120.200 -0.371 0.000 2.058 159 E HA -0.178 4.173 4.350 0.001 0.000 0.194 159 E C 1.714 178.175 176.600 -0.232 0.000 0.997 159 E CA 1.193 57.396 56.400 -0.329 0.000 0.801 159 E CB -0.141 29.333 29.700 -0.376 0.000 0.746 159 E HN 0.093 nan 8.360 nan 0.000 0.450 160 L N 1.105 122.149 121.223 -0.297 0.000 2.191 160 L HA -0.145 4.195 4.340 0.001 0.000 0.212 160 L C 2.514 179.331 176.870 -0.089 0.000 1.103 160 L CA 1.703 56.412 54.840 -0.218 0.000 0.769 160 L CB -1.012 40.739 42.059 -0.513 0.000 0.908 160 L HN 0.125 nan 8.230 nan 0.000 0.438 161 S N -1.506 114.126 115.700 -0.113 0.000 2.474 161 S HA -0.092 4.378 4.470 0.001 0.000 0.235 161 S C 1.751 176.330 174.600 -0.036 0.000 0.997 161 S CA 0.649 58.818 58.200 -0.053 0.000 0.949 161 S CB -0.463 62.706 63.200 -0.053 0.000 0.766 161 S HN 0.483 nan 8.310 nan 0.000 0.517 162 L N 0.265 121.456 121.223 -0.053 0.000 2.558 162 L HA 0.266 4.607 4.340 0.001 0.000 0.225 162 L C 1.580 178.439 176.870 -0.019 0.000 1.128 162 L CA -0.128 54.688 54.840 -0.039 0.000 0.868 162 L CB -0.311 41.712 42.059 -0.059 0.000 1.006 162 L HN 0.232 nan 8.230 nan 0.000 0.454 163 R N 1.622 122.119 120.500 -0.005 0.000 2.537 163 R HA 0.111 4.451 4.340 0.001 0.000 0.280 163 R C -0.429 175.870 176.300 -0.002 0.000 1.058 163 R CA 0.362 56.459 56.100 -0.006 0.000 1.057 163 R CB 0.522 30.817 30.300 -0.008 0.000 0.973 163 R HN 0.234 nan 8.270 nan 0.000 0.438 164 Q N 2.657 122.458 119.800 0.003 0.000 2.416 164 Q HA 0.319 4.659 4.340 0.001 0.000 0.279 164 Q C -1.116 174.937 176.000 0.088 0.000 1.101 164 Q CA -0.764 55.061 55.803 0.036 0.000 0.830 164 Q CB 2.260 31.005 28.738 0.013 0.000 1.402 164 Q HN 0.544 nan 8.270 nan 0.000 0.445 165 F N 0.000 119.920 119.950 -0.049 0.000 2.286 165 F HA 0.000 4.528 4.527 0.001 0.000 0.279 165 F CA 0.000 57.968 58.000 -0.053 0.000 1.383 165 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 165 F HN 0.000 nan 8.300 nan 0.000 0.574