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_W 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 0.000 174.548 174.600 -0.087 0.000 1.055 3 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 3 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 4 I N 2.319 122.817 120.570 -0.119 0.000 2.575 4 I HA 0.427 4.596 4.170 -0.001 0.000 0.285 4 I C 0.811 176.884 176.117 -0.073 0.000 1.085 4 I CA 0.016 61.253 61.300 -0.105 0.000 1.403 4 I CB 1.338 39.240 38.000 -0.163 0.000 1.409 4 I HN 0.933 nan 8.210 nan 0.000 0.557 5 S N 5.307 120.977 115.700 -0.049 0.000 2.558 5 S HA -0.051 4.419 4.470 -0.001 0.000 0.288 5 S C 1.151 175.732 174.600 -0.032 0.000 1.318 5 S CA -0.063 58.115 58.200 -0.036 0.000 1.056 5 S CB 0.826 64.012 63.200 -0.024 0.000 0.853 5 S HN 0.800 nan 8.310 nan 0.000 0.505 6 E N 3.256 123.439 120.200 -0.028 0.000 2.106 6 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 6 E C 1.817 178.412 176.600 -0.009 0.000 0.984 6 E CA 1.186 57.573 56.400 -0.021 0.000 0.806 6 E CB -0.171 29.517 29.700 -0.019 0.000 0.750 6 E HN 0.776 nan 8.360 nan 0.000 0.458 7 K N -0.172 120.224 120.400 -0.006 0.000 2.057 7 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 7 K C 2.100 178.706 176.600 0.011 0.000 1.049 7 K CA 1.485 57.773 56.287 0.001 0.000 0.931 7 K CB -0.110 32.389 32.500 -0.001 0.000 0.714 7 K HN -0.016 nan 8.250 nan 0.000 0.440 8 M N 0.082 119.689 119.600 0.011 0.000 2.200 8 M HA -0.079 4.400 4.480 -0.001 0.000 0.265 8 M C 1.611 177.929 176.300 0.030 0.000 1.066 8 M CA 1.299 56.617 55.300 0.030 0.000 1.127 8 M CB 0.019 32.644 32.600 0.040 0.000 1.379 8 M HN -0.031 nan 8.290 nan 0.000 0.420 9 V N 0.366 120.282 119.914 0.004 0.000 2.287 9 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 9 V C 2.198 178.308 176.094 0.027 0.000 1.053 9 V CA 2.176 64.471 62.300 -0.008 0.000 1.027 9 V CB -0.822 30.978 31.823 -0.039 0.000 0.646 9 V HN 0.514 nan 8.190 nan 0.000 0.447 10 E N 0.070 120.291 120.200 0.035 0.000 2.058 10 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 10 E C 2.329 178.964 176.600 0.058 0.000 0.997 10 E CA 1.380 57.817 56.400 0.061 0.000 0.801 10 E CB -0.338 29.383 29.700 0.036 0.000 0.746 10 E HN 0.609 nan 8.360 nan 0.000 0.450 11 A N 1.073 123.918 122.820 0.041 0.000 1.933 11 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 11 A C 2.179 179.798 177.584 0.058 0.000 1.175 11 A CA 1.008 53.069 52.037 0.040 0.000 0.628 11 A CB -0.543 18.479 19.000 0.037 0.000 0.814 11 A HN 0.126 nan 8.150 nan 0.000 0.444 12 L N -0.448 120.817 121.223 0.070 0.000 2.093 12 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 12 L C 2.221 179.146 176.870 0.092 0.000 1.085 12 L CA 0.984 55.875 54.840 0.084 0.000 0.755 12 L CB -0.645 41.479 42.059 0.108 0.000 0.904 12 L HN 0.332 nan 8.230 nan 0.000 0.435 13 N N 0.078 118.840 118.700 0.103 0.000 2.149 13 N HA -0.154 4.586 4.740 -0.001 0.000 0.188 13 N C 1.920 177.568 175.510 0.230 0.000 1.019 13 N CA 1.024 54.174 53.050 0.166 0.000 0.857 13 N CB -0.198 38.425 38.487 0.227 0.000 0.997 13 N HN 0.198 nan 8.380 nan 0.000 0.426 14 R N 0.580 121.174 120.500 0.156 0.000 2.092 14 R HA -0.055 4.284 4.340 -0.001 0.000 0.231 14 R C 2.053 178.411 176.300 0.098 0.000 1.119 14 R CA 0.791 56.949 56.100 0.096 0.000 0.970 14 R CB -0.648 29.656 30.300 0.007 0.000 0.864 14 R HN 0.337 nan 8.270 nan 0.000 0.440 15 Q N 1.017 120.866 119.800 0.082 0.000 2.119 15 Q HA 0.024 4.363 4.340 -0.001 0.000 0.201 15 Q C 2.003 178.064 176.000 0.100 0.000 0.972 15 Q CA 1.188 57.030 55.803 0.066 0.000 0.847 15 Q CB -0.214 28.532 28.738 0.013 0.000 0.903 15 Q HN 0.326 nan 8.270 nan 0.000 0.433 16 I N 0.435 121.080 120.570 0.124 0.000 2.208 16 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 16 I C 2.090 178.310 176.117 0.171 0.000 1.097 16 I CA 1.464 62.860 61.300 0.161 0.000 1.363 16 I CB -0.395 37.713 38.000 0.181 0.000 1.051 16 I HN 0.347 nan 8.210 nan 0.000 0.413 17 N N 0.956 119.767 118.700 0.183 0.000 2.104 17 N HA -0.182 4.557 4.740 -0.001 0.000 0.190 17 N C 1.826 177.453 175.510 0.195 0.000 1.024 17 N CA 1.644 54.809 53.050 0.191 0.000 0.853 17 N CB -0.074 38.541 38.487 0.214 0.000 1.008 17 N HN 0.335 nan 8.380 nan 0.000 0.424 18 A N 0.562 123.488 122.820 0.177 0.000 1.930 18 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 18 A C 1.997 179.736 177.584 0.259 0.000 1.175 18 A CA 1.258 53.422 52.037 0.212 0.000 0.627 18 A CB -0.469 18.618 19.000 0.145 0.000 0.815 18 A HN 0.363 nan 8.150 nan 0.000 0.443 19 E N -0.064 120.262 120.200 0.211 0.000 2.106 19 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 19 E C 1.960 178.660 176.600 0.167 0.000 0.984 19 E CA 1.110 57.640 56.400 0.216 0.000 0.806 19 E CB -0.345 29.495 29.700 0.234 0.000 0.750 19 E HN 0.741 nan 8.360 nan 0.000 0.458 20 I N 0.387 121.048 120.570 0.151 0.000 2.315 20 I HA -0.270 3.900 4.170 -0.001 0.000 0.248 20 I C 2.517 178.725 176.117 0.152 0.000 1.117 20 I CA 0.958 62.317 61.300 0.098 0.000 1.404 20 I CB -0.323 37.719 38.000 0.070 0.000 1.071 20 I HN 0.044 nan 8.210 nan 0.000 0.419 21 Y N 1.494 121.862 120.300 0.114 0.000 2.224 21 Y HA -0.262 4.287 4.550 -0.001 0.000 0.289 21 Y C 2.707 178.653 175.900 0.077 0.000 1.146 21 Y CA 1.656 59.843 58.100 0.145 0.000 1.182 21 Y CB -0.273 38.270 38.460 0.139 0.000 0.983 21 Y HN 0.033 nan 8.280 nan 0.000 0.524 22 S N 0.496 116.211 115.700 0.025 0.000 2.365 22 S HA -0.290 4.179 4.470 -0.001 0.000 0.225 22 S C 2.301 176.606 174.600 -0.491 0.000 1.039 22 S CA 1.380 59.431 58.200 -0.249 0.000 1.033 22 S CB -0.978 62.310 63.200 0.147 0.000 0.887 22 S HN 0.676 nan 8.310 nan 0.000 0.447 23 A N 0.322 123.091 122.820 -0.085 0.000 1.908 23 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 23 A C 2.019 179.813 177.584 0.350 0.000 1.181 23 A CA 1.768 53.885 52.037 0.134 0.000 0.627 23 A CB -0.919 18.086 19.000 0.008 0.000 0.818 23 A HN 0.561 nan 8.150 nan 0.000 0.445 24 Y N -0.353 119.962 120.300 0.026 0.000 2.263 24 Y HA -0.068 4.481 4.550 -0.001 0.000 0.292 24 Y C 2.063 177.822 175.900 -0.236 0.000 1.130 24 Y CA 1.128 59.231 58.100 0.005 0.000 1.179 24 Y CB -0.450 37.990 38.460 -0.033 0.000 0.998 24 Y HN 0.275 nan 8.280 nan 0.000 0.532 25 L N -0.688 120.219 121.223 -0.527 0.000 2.012 25 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 25 L C 1.959 178.677 176.870 -0.254 0.000 1.073 25 L CA 1.976 56.477 54.840 -0.564 0.000 0.748 25 L CB -1.248 40.269 42.059 -0.903 0.000 0.891 25 L HN 0.166 nan 8.230 nan 0.000 0.431 26 Y N -0.924 119.316 120.300 -0.099 0.000 2.242 26 Y HA -0.164 4.386 4.550 -0.001 0.000 0.291 26 Y C 2.395 178.277 175.900 -0.030 0.000 1.137 26 Y CA 1.062 59.148 58.100 -0.024 0.000 1.181 26 Y CB -1.156 37.341 38.460 0.062 0.000 0.989 26 Y HN 0.222 nan 8.280 nan 0.000 0.527 27 L N -0.689 120.566 121.223 0.054 0.000 2.079 27 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 27 L C 2.612 179.366 176.870 -0.194 0.000 1.081 27 L CA 1.939 56.643 54.840 -0.226 0.000 0.752 27 L CB -0.936 40.745 42.059 -0.631 0.000 0.896 27 L HN 0.192 nan 8.230 nan 0.000 0.433 28 S N -1.077 114.506 115.700 -0.194 0.000 2.368 28 S HA -0.222 4.248 4.470 -0.001 0.000 0.225 28 S C 2.030 176.684 174.600 0.090 0.000 1.030 28 S CA 1.690 59.835 58.200 -0.092 0.000 0.999 28 S CB -0.235 62.915 63.200 -0.083 0.000 0.844 28 S HN 0.511 nan 8.310 nan 0.000 0.459 29 M N 0.818 120.444 119.600 0.044 0.000 2.213 29 M HA -0.077 4.402 4.480 -0.001 0.000 0.263 29 M C 2.360 178.770 176.300 0.183 0.000 1.062 29 M CA 1.330 56.598 55.300 -0.053 0.000 1.105 29 M CB -0.470 31.977 32.600 -0.255 0.000 1.385 29 M HN 0.495 nan 8.290 nan 0.000 0.417 30 A N -0.622 122.305 122.820 0.178 0.000 1.933 30 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 30 A C 2.245 179.913 177.584 0.140 0.000 1.175 30 A CA 2.181 54.340 52.037 0.204 0.000 0.628 30 A CB -0.846 18.197 19.000 0.071 0.000 0.814 30 A HN 0.466 nan 8.150 nan 0.000 0.444 31 S N -1.723 114.017 115.700 0.067 0.000 2.356 31 S HA -0.214 4.255 4.470 -0.001 0.000 0.223 31 S C 1.926 176.573 174.600 0.080 0.000 1.032 31 S CA 1.674 59.901 58.200 0.045 0.000 1.005 31 S CB -0.614 62.590 63.200 0.006 0.000 0.867 31 S HN 0.692 nan 8.310 nan 0.000 0.449 32 Y N 1.196 121.495 120.300 -0.001 0.000 2.081 32 Y HA -0.193 4.356 4.550 -0.001 0.000 0.280 32 Y C 1.766 177.595 175.900 -0.119 0.000 1.163 32 Y CA 2.095 60.158 58.100 -0.062 0.000 1.135 32 Y CB -0.996 37.439 38.460 -0.042 0.000 0.970 32 Y HN 0.383 nan 8.280 nan 0.000 0.498 33 F N 0.547 120.422 119.950 -0.125 0.000 2.171 33 F HA -0.225 4.301 4.527 -0.001 0.000 0.300 33 F C 2.279 177.986 175.800 -0.154 0.000 1.090 33 F CA 1.416 59.282 58.000 -0.223 0.000 1.293 33 F CB -0.355 38.660 39.000 0.025 0.000 1.013 33 F HN 0.085 nan 8.300 nan 0.000 0.486 34 D N -0.209 120.249 120.400 0.097 0.000 2.117 34 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 34 D C 2.407 178.694 176.300 -0.022 0.000 0.987 34 D CA 1.746 55.771 54.000 0.042 0.000 0.829 34 D CB -0.591 40.229 40.800 0.034 0.000 0.961 34 D HN 0.261 nan 8.370 nan 0.000 0.460 35 S N 0.612 116.270 115.700 -0.069 0.000 2.419 35 S HA -0.145 4.324 4.470 -0.001 0.000 0.233 35 S C 1.796 176.330 174.600 -0.110 0.000 1.016 35 S CA 0.704 58.856 58.200 -0.080 0.000 0.974 35 S CB -0.613 62.546 63.200 -0.068 0.000 0.786 35 S HN 0.522 nan 8.310 nan 0.000 0.492 36 I N -3.195 117.268 120.570 -0.178 0.000 3.877 36 I HA 0.629 4.798 4.170 -0.001 0.000 0.332 36 I C 1.076 177.151 176.117 -0.070 0.000 1.525 36 I CA -0.118 61.091 61.300 -0.152 0.000 1.146 36 I CB -0.331 37.510 38.000 -0.263 0.000 1.137 36 I HN 0.303 nan 8.210 nan 0.000 0.424 37 G N 2.297 111.079 108.800 -0.030 0.000 2.160 37 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.251 37 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.251 37 G C -0.056 174.865 174.900 0.036 0.000 1.008 37 G CA 0.189 45.291 45.100 0.005 0.000 0.724 37 G HN 0.472 nan 8.290 nan 0.000 0.514 38 L N -0.023 121.240 121.223 0.066 0.000 2.426 38 L HA 0.363 4.702 4.340 -0.001 0.000 0.255 38 L C 1.489 178.452 176.870 0.155 0.000 1.080 38 L CA -0.672 54.246 54.840 0.130 0.000 0.960 38 L CB 0.790 42.931 42.059 0.136 0.000 1.326 38 L HN 0.095 nan 8.230 nan 0.000 0.441 39 K N 0.985 121.446 120.400 0.102 0.000 2.296 39 K HA 0.012 4.331 4.320 -0.001 0.000 0.200 39 K C 1.976 178.617 176.600 0.067 0.000 1.048 39 K CA 0.887 57.223 56.287 0.082 0.000 0.966 39 K CB 0.225 32.756 32.500 0.051 0.000 0.754 39 K HN 0.700 nan 8.250 nan 0.000 0.466 40 G N 1.186 110.016 108.800 0.050 0.000 2.414 40 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.215 40 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.215 40 G C 1.223 176.078 174.900 -0.074 0.000 1.188 40 G CA 0.471 45.554 45.100 -0.029 0.000 0.783 40 G HN 0.109 nan 8.290 nan 0.000 0.537 41 F N 1.224 121.053 119.950 -0.201 0.000 2.126 41 F HA -0.075 4.451 4.527 -0.001 0.000 0.299 41 F C 3.149 178.804 175.800 -0.241 0.000 1.096 41 F CA 1.528 59.262 58.000 -0.444 0.000 1.255 41 F CB -0.396 37.910 39.000 -1.156 0.000 0.997 41 F HN 0.206 nan 8.300 nan 0.000 0.479 42 S N 0.031 115.808 115.700 0.128 0.000 2.368 42 S HA -0.280 4.189 4.470 -0.001 0.000 0.225 42 S C 2.033 176.725 174.600 0.153 0.000 1.030 42 S CA 1.815 60.142 58.200 0.212 0.000 0.999 42 S CB -0.621 62.689 63.200 0.184 0.000 0.844 42 S HN 0.484 nan 8.310 nan 0.000 0.459 43 N N -0.173 118.590 118.700 0.105 0.000 2.061 43 N HA -0.192 4.547 4.740 -0.001 0.000 0.193 43 N C 1.437 177.011 175.510 0.107 0.000 1.030 43 N CA 2.036 55.135 53.050 0.081 0.000 0.856 43 N CB -0.685 37.831 38.487 0.048 0.000 1.023 43 N HN 0.671 nan 8.380 nan 0.000 0.424 44 W N 0.434 121.699 121.300 -0.058 0.000 2.321 44 W HA -0.167 4.492 4.660 -0.001 0.000 0.306 44 W C 1.998 178.508 176.519 -0.014 0.000 1.217 44 W CA 1.566 58.881 57.345 -0.050 0.000 1.257 44 W CB -0.132 29.279 29.460 -0.082 0.000 1.145 44 W HN 0.102 nan 8.180 nan 0.000 0.509 45 M N 0.154 119.965 119.600 0.352 0.000 2.175 45 M HA -0.129 4.351 4.480 -0.001 0.000 0.264 45 M C 1.930 178.295 176.300 0.108 0.000 1.063 45 M CA 1.730 57.173 55.300 0.238 0.000 1.119 45 M CB -1.452 31.337 32.600 0.314 0.000 1.377 45 M HN 0.094 nan 8.290 nan 0.000 0.415 46 R N -0.460 120.091 120.500 0.085 0.000 2.075 46 R HA -0.063 4.276 4.340 -0.001 0.000 0.232 46 R C 2.276 178.620 176.300 0.073 0.000 1.126 46 R CA 1.046 57.199 56.100 0.087 0.000 0.963 46 R CB -0.586 29.744 30.300 0.049 0.000 0.858 46 R HN 0.176 nan 8.270 nan 0.000 0.435 47 V N 0.807 120.679 119.914 -0.069 0.000 2.343 47 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 47 V C 2.288 178.199 176.094 -0.305 0.000 1.051 47 V CA 1.793 63.978 62.300 -0.192 0.000 1.036 47 V CB -0.448 31.274 31.823 -0.169 0.000 0.654 47 V HN 0.240 nan 8.190 nan 0.000 0.451 48 Q N -0.237 119.349 119.800 -0.357 0.000 2.119 48 Q HA -0.208 4.131 4.340 -0.001 0.000 0.201 48 Q C 2.002 177.981 176.000 -0.036 0.000 0.972 48 Q CA 1.986 57.575 55.803 -0.355 0.000 0.847 48 Q CB -0.499 27.843 28.738 -0.661 0.000 0.903 48 Q HN 0.806 nan 8.270 nan 0.000 0.433 49 W N 0.837 122.073 121.300 -0.107 0.000 2.335 49 W HA -0.265 4.395 4.660 -0.001 0.000 0.311 49 W C 1.162 177.554 176.519 -0.212 0.000 1.213 49 W CA 1.868 59.175 57.345 -0.064 0.000 1.274 49 W CB -0.366 29.073 29.460 -0.035 0.000 1.148 49 W HN 0.291 nan 8.180 nan 0.000 0.498 50 Q N 0.390 119.835 119.800 -0.591 0.000 2.079 50 Q HA -0.222 4.117 4.340 -0.001 0.000 0.200 50 Q C 2.086 177.602 176.000 -0.806 0.000 0.974 50 Q CA 1.893 57.074 55.803 -1.037 0.000 0.840 50 Q CB -0.352 27.352 28.738 -1.723 0.000 0.898 50 Q HN 0.222 nan 8.270 nan 0.000 0.430 51 E N 0.834 120.692 120.200 -0.571 0.000 2.038 51 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 51 E C 1.936 178.205 176.600 -0.552 0.000 1.000 51 E CA 1.178 57.379 56.400 -0.332 0.000 0.803 51 E CB 0.093 29.642 29.700 -0.251 0.000 0.750 51 E HN 0.231 nan 8.360 nan 0.000 0.448 52 E N 0.083 120.058 120.200 -0.375 0.000 2.110 52 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 52 E C 2.298 178.798 176.600 -0.166 0.000 0.988 52 E CA 0.709 56.978 56.400 -0.218 0.000 0.804 52 E CB -0.270 29.441 29.700 0.018 0.000 0.745 52 E HN 0.352 nan 8.360 nan 0.000 0.458 53 L N 0.006 121.048 121.223 -0.302 0.000 2.083 53 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 53 L C 2.671 179.466 176.870 -0.124 0.000 1.083 53 L CA 0.925 55.597 54.840 -0.281 0.000 0.752 53 L CB -0.362 41.378 42.059 -0.532 0.000 0.899 53 L HN 0.136 nan 8.230 nan 0.000 0.433 54 M N -1.212 118.332 119.600 -0.092 0.000 2.117 54 M HA -0.212 4.267 4.480 -0.001 0.000 0.262 54 M C 2.228 178.645 176.300 0.195 0.000 1.065 54 M CA 1.728 57.065 55.300 0.063 0.000 1.114 54 M CB -0.558 32.140 32.600 0.164 0.000 1.361 54 M HN 0.323 nan 8.290 nan 0.000 0.408 55 H N -0.598 118.555 119.070 0.139 0.000 2.352 55 H HA -0.117 4.438 4.556 -0.001 0.000 0.299 55 H C 2.228 177.735 175.328 0.300 0.000 1.097 55 H CA 0.941 57.141 56.048 0.255 0.000 1.311 55 H CB -0.068 29.932 29.762 0.398 0.000 1.377 55 H HN 0.459 nan 8.280 nan 0.000 0.504 56 A N 1.315 124.328 122.820 0.322 0.000 1.902 56 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 56 A C 2.335 180.060 177.584 0.235 0.000 1.181 56 A CA 1.439 53.622 52.037 0.244 0.000 0.623 56 A CB -0.329 18.752 19.000 0.135 0.000 0.818 56 A HN 0.219 nan 8.150 nan 0.000 0.443 57 M N -0.365 119.318 119.600 0.139 0.000 2.213 57 M HA -0.112 4.368 4.480 -0.001 0.000 0.263 57 M C 2.054 178.480 176.300 0.210 0.000 1.062 57 M CA 1.776 57.133 55.300 0.094 0.000 1.105 57 M CB -1.066 31.514 32.600 -0.033 0.000 1.385 57 M HN 0.593 nan 8.290 nan 0.000 0.417 58 K N 0.150 120.680 120.400 0.216 0.000 2.057 58 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 58 K C 2.069 178.930 176.600 0.434 0.000 1.049 58 K CA 1.377 57.808 56.287 0.240 0.000 0.931 58 K CB -0.093 32.449 32.500 0.070 0.000 0.714 58 K HN 0.236 nan 8.250 nan 0.000 0.440 59 M N -0.110 119.788 119.600 0.497 0.000 2.200 59 M HA -0.086 4.393 4.480 -0.001 0.000 0.265 59 M C 1.876 178.362 176.300 0.311 0.000 1.066 59 M CA 1.217 56.799 55.300 0.469 0.000 1.127 59 M CB -0.135 32.659 32.600 0.323 0.000 1.379 59 M HN 0.229 nan 8.290 nan 0.000 0.420 60 F N 1.387 121.419 119.950 0.137 0.000 2.091 60 F HA -0.334 4.193 4.527 -0.000 0.000 0.299 60 F C 1.632 177.451 175.800 0.032 0.000 1.103 60 F CA 2.109 60.147 58.000 0.064 0.000 1.228 60 F CB -0.230 38.797 39.000 0.044 0.000 0.984 60 F HN 0.226 nan 8.300 nan 0.000 0.477 61 D N -0.060 120.562 120.400 0.370 0.000 2.117 61 D HA -0.198 4.441 4.640 -0.001 0.000 0.198 61 D C 1.982 178.303 176.300 0.035 0.000 0.982 61 D CA 1.278 55.401 54.000 0.205 0.000 0.828 61 D CB -0.759 40.152 40.800 0.184 0.000 0.967 61 D HN 0.357 nan 8.370 nan 0.000 0.464 62 F N 1.705 121.554 119.950 -0.168 0.000 2.069 62 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 62 F C 2.203 177.816 175.800 -0.312 0.000 1.113 62 F CA 1.076 58.828 58.000 -0.413 0.000 1.214 62 F CB -0.471 37.883 39.000 -1.076 0.000 0.978 62 F HN -0.215 nan 8.300 nan 0.000 0.474 63 V N -0.479 119.249 119.914 -0.311 0.000 2.287 63 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 63 V C 2.690 178.559 176.094 -0.376 0.000 1.053 63 V CA 2.187 64.266 62.300 -0.368 0.000 1.027 63 V CB -1.302 30.387 31.823 -0.224 0.000 0.646 63 V HN 0.537 nan 8.190 nan 0.000 0.447 64 S N -0.999 114.510 115.700 -0.319 0.000 2.382 64 S HA -0.260 4.209 4.470 -0.001 0.000 0.228 64 S C 2.085 176.549 174.600 -0.226 0.000 1.027 64 S CA 1.931 59.976 58.200 -0.259 0.000 0.991 64 S CB -0.313 62.757 63.200 -0.217 0.000 0.823 64 S HN 0.708 nan 8.310 nan 0.000 0.469 65 E N 0.117 120.167 120.200 -0.250 0.000 2.110 65 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 65 E C 1.719 178.147 176.600 -0.287 0.000 0.988 65 E CA 0.624 56.889 56.400 -0.225 0.000 0.804 65 E CB 0.033 29.615 29.700 -0.196 0.000 0.745 65 E HN 0.317 nan 8.360 nan 0.000 0.458 66 R N -0.741 119.488 120.500 -0.453 0.000 2.323 66 R HA 0.022 4.361 4.340 -0.001 0.000 0.198 66 R C 1.203 177.348 176.300 -0.258 0.000 0.988 66 R CA 0.801 56.654 56.100 -0.412 0.000 1.041 66 R CB 0.319 30.259 30.300 -0.601 0.000 0.926 66 R HN 0.368 nan 8.270 nan 0.000 0.476 67 G N -0.008 108.659 108.800 -0.222 0.000 2.157 67 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.248 67 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.248 67 G C 0.477 175.284 174.900 -0.155 0.000 0.979 67 G CA 0.029 45.034 45.100 -0.159 0.000 0.650 67 G HN 0.593 nan 8.290 nan 0.000 0.529 68 G N -0.762 107.921 108.800 -0.195 0.000 2.528 68 G HA2 0.604 4.564 3.960 -0.001 0.000 0.289 68 G HA3 0.604 4.564 3.960 -0.001 0.000 0.289 68 G C -0.149 174.644 174.900 -0.179 0.000 1.192 68 G CA -0.357 44.639 45.100 -0.172 0.000 0.921 68 G HN 0.580 nan 8.290 nan 0.000 0.512 69 R N 0.265 120.672 120.500 -0.155 0.000 2.246 69 R HA 0.410 4.750 4.340 -0.001 0.000 0.332 69 R C -0.599 175.581 176.300 -0.200 0.000 0.974 69 R CA -0.585 55.416 56.100 -0.165 0.000 0.837 69 R CB 0.779 31.010 30.300 -0.115 0.000 1.145 69 R HN 0.226 nan 8.270 nan 0.000 0.467 70 V N 5.488 125.218 119.914 -0.307 0.000 2.479 70 V HA 0.183 4.302 4.120 -0.001 0.000 0.281 70 V C 0.455 176.394 176.094 -0.259 0.000 1.031 70 V CA 0.042 62.128 62.300 -0.357 0.000 1.038 70 V CB 0.709 32.080 31.823 -0.754 0.000 0.981 70 V HN 0.631 nan 8.190 nan 0.000 0.478 71 K N 5.403 125.658 120.400 -0.243 0.000 2.274 71 K HA 0.605 4.924 4.320 -0.001 0.000 0.262 71 K C -1.019 175.261 176.600 -0.533 0.000 0.961 71 K CA -0.667 55.408 56.287 -0.354 0.000 0.833 71 K CB 1.181 33.453 32.500 -0.379 0.000 1.102 71 K HN 0.596 nan 8.250 nan 0.000 0.436 72 L N 4.893 125.870 121.223 -0.410 0.000 2.312 72 L HA 0.392 4.732 4.340 -0.001 0.000 0.281 72 L C -0.640 175.962 176.870 -0.445 0.000 1.070 72 L CA -0.757 53.906 54.840 -0.295 0.000 0.805 72 L CB 0.581 42.597 42.059 -0.071 0.000 1.174 72 L HN 0.642 nan 8.230 nan 0.000 0.434 73 Y N 0.548 120.871 120.300 0.038 0.000 2.621 73 Y HA 0.589 5.138 4.550 -0.002 0.000 0.334 73 Y C 0.614 176.529 175.900 0.025 0.000 1.074 73 Y CA -1.054 57.062 58.100 0.027 0.000 1.149 73 Y CB 1.528 40.003 38.460 0.024 0.000 1.302 73 Y HN 0.617 nan 8.280 nan 0.000 0.501 74 A N 0.892 123.835 122.820 0.205 0.000 2.555 74 A HA 0.355 4.675 4.320 -0.001 0.000 0.233 74 A C -0.659 176.992 177.584 0.111 0.000 1.060 74 A CA -0.150 51.957 52.037 0.116 0.000 0.759 74 A CB -0.313 18.743 19.000 0.092 0.000 0.995 74 A HN 0.469 nan 8.150 nan 0.000 0.506 75 V N 3.065 123.029 119.914 0.082 0.000 2.398 75 V HA 0.239 4.358 4.120 -0.001 0.000 0.286 75 V C 0.524 176.725 176.094 0.179 0.000 1.026 75 V CA -0.625 61.745 62.300 0.117 0.000 0.868 75 V CB 1.316 33.141 31.823 0.003 0.000 0.982 75 V HN 1.034 nan 8.190 nan 0.000 0.443 76 E N 3.452 123.785 120.200 0.222 0.000 2.384 76 E HA 0.036 4.386 4.350 -0.001 0.000 0.266 76 E C 0.219 177.059 176.600 0.401 0.000 1.012 76 E CA -0.250 56.267 56.400 0.194 0.000 0.901 76 E CB 0.689 30.353 29.700 -0.060 0.000 0.967 76 E HN 0.786 nan 8.360 nan 0.000 0.435 77 E N 5.508 125.868 120.200 0.267 0.000 2.480 77 E HA 0.027 4.376 4.350 -0.001 0.000 0.258 77 E C -2.007 174.744 176.600 0.252 0.000 0.984 77 E CA -1.308 55.239 56.400 0.244 0.000 0.930 77 E CB 0.600 30.371 29.700 0.120 0.000 0.936 77 E HN 0.275 nan 8.360 nan 0.000 0.466 78 P HA 0.331 nan 4.420 nan 0.000 0.280 78 P C -2.616 174.678 177.300 -0.009 0.000 1.272 78 P CA -1.715 61.473 63.100 0.147 0.000 0.819 78 P CB 0.275 31.912 31.700 -0.105 0.000 1.122 79 P HA 0.065 nan 4.420 nan 0.000 0.270 79 P C 0.568 177.618 177.300 -0.415 0.000 1.223 79 P CA 0.089 62.997 63.100 -0.320 0.000 0.785 79 P CB 0.164 31.563 31.700 -0.502 0.000 0.923 80 S N -2.235 113.121 115.700 -0.575 0.000 2.589 80 S HA 0.195 4.664 4.470 -0.001 0.000 0.235 80 S C 0.350 174.643 174.600 -0.512 0.000 1.051 80 S CA -0.194 57.778 58.200 -0.380 0.000 0.978 80 S CB 0.204 63.292 63.200 -0.186 0.000 0.929 80 S HN 0.313 nan 8.310 nan 0.000 0.523 81 E N 0.559 120.207 120.200 -0.921 0.000 2.238 81 E HA 0.474 4.823 4.350 -0.001 0.000 0.267 81 E C -1.541 174.373 176.600 -1.143 0.000 0.887 81 E CA -0.435 55.543 56.400 -0.703 0.000 0.769 81 E CB 1.622 31.107 29.700 -0.358 0.000 1.187 81 E HN 0.391 nan 8.360 nan 0.000 0.416 82 W N 0.815 121.676 121.300 -0.731 0.000 3.031 82 W HA 0.183 4.843 4.660 -0.001 0.000 0.337 82 W C 0.486 176.801 176.519 -0.340 0.000 1.187 82 W CA -0.534 56.438 57.345 -0.622 0.000 1.166 82 W CB 1.355 30.301 29.460 -0.857 0.000 1.437 82 W HN 0.445 nan 8.180 nan 0.000 0.551 83 D N 0.819 121.247 120.400 0.047 0.000 2.178 83 D HA -0.086 4.553 4.640 -0.001 0.000 0.201 83 D C 0.930 177.311 176.300 0.136 0.000 0.980 83 D CA 1.655 55.701 54.000 0.076 0.000 0.842 83 D CB 0.409 41.255 40.800 0.077 0.000 0.948 83 D HN 0.239 nan 8.370 nan 0.000 0.472 84 S N -2.763 113.042 115.700 0.175 0.000 2.627 84 S HA 0.298 4.768 4.470 -0.001 0.000 0.268 84 S C -2.638 172.101 174.600 0.232 0.000 1.130 84 S CA -1.054 57.270 58.200 0.206 0.000 0.819 84 S CB 1.807 65.084 63.200 0.128 0.000 1.100 84 S HN -0.332 nan 8.310 nan 0.000 0.465 85 P HA -0.054 nan 4.420 nan 0.000 0.215 85 P C 1.749 179.220 177.300 0.286 0.000 1.153 85 P CA 0.712 63.986 63.100 0.290 0.000 0.853 85 P CB -0.045 31.631 31.700 -0.040 0.000 0.788 86 L N -0.104 121.223 121.223 0.173 0.000 2.012 86 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 86 L C 2.225 179.207 176.870 0.187 0.000 1.073 86 L CA 2.239 57.175 54.840 0.161 0.000 0.748 86 L CB -1.624 40.493 42.059 0.096 0.000 0.891 86 L HN -0.104 nan 8.230 nan 0.000 0.431 87 A N -0.422 122.503 122.820 0.175 0.000 1.908 87 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 87 A C 2.473 180.183 177.584 0.212 0.000 1.181 87 A CA 2.101 54.269 52.037 0.219 0.000 0.627 87 A CB -1.283 17.855 19.000 0.230 0.000 0.818 87 A HN 0.624 nan 8.150 nan 0.000 0.445 88 A N -1.221 121.600 122.820 0.002 0.000 1.865 88 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 88 A C 2.008 179.474 177.584 -0.197 0.000 1.191 88 A CA 1.664 53.418 52.037 -0.472 0.000 0.623 88 A CB -0.822 17.821 19.000 -0.594 0.000 0.826 88 A HN 0.488 nan 8.150 nan 0.000 0.444 89 F N 0.184 120.144 119.950 0.017 0.000 2.293 89 F HA -0.076 4.451 4.527 -0.001 0.000 0.300 89 F C 2.409 178.262 175.800 0.089 0.000 1.086 89 F CA 1.594 59.614 58.000 0.034 0.000 1.375 89 F CB -0.105 38.892 39.000 -0.004 0.000 1.045 89 F HN 0.338 nan 8.300 nan 0.000 0.516 90 E N -1.081 119.267 120.200 0.246 0.000 2.110 90 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 90 E C 1.960 178.666 176.600 0.176 0.000 0.988 90 E CA 1.021 57.533 56.400 0.187 0.000 0.804 90 E CB -0.240 29.529 29.700 0.114 0.000 0.745 90 E HN 0.516 nan 8.360 nan 0.000 0.458 91 H N -0.137 119.023 119.070 0.150 0.000 2.428 91 H HA -0.043 4.512 4.556 -0.001 0.000 0.296 91 H C 2.304 177.748 175.328 0.193 0.000 1.062 91 H CA 0.892 57.047 56.048 0.178 0.000 1.350 91 H CB 0.218 30.104 29.762 0.207 0.000 1.403 91 H HN 0.033 nan 8.280 nan 0.000 0.533 92 V N 0.896 120.936 119.914 0.210 0.000 2.255 92 V HA -0.313 3.806 4.120 -0.001 0.000 0.247 92 V C 2.277 178.572 176.094 0.335 0.000 1.051 92 V CA 2.066 64.514 62.300 0.247 0.000 1.018 92 V CB -0.875 30.930 31.823 -0.029 0.000 0.641 92 V HN 0.374 nan 8.190 nan 0.000 0.445 93 Y N 1.741 122.156 120.300 0.191 0.000 2.097 93 Y HA -0.302 4.248 4.550 -0.001 0.000 0.282 93 Y C 2.774 178.765 175.900 0.152 0.000 1.152 93 Y CA 2.401 60.600 58.100 0.166 0.000 1.136 93 Y CB -0.356 38.178 38.460 0.123 0.000 0.975 93 Y HN 0.562 nan 8.280 nan 0.000 0.498 94 E N -1.580 118.711 120.200 0.151 0.000 2.150 94 E HA -0.306 4.043 4.350 -0.001 0.000 0.193 94 E C 1.957 178.598 176.600 0.068 0.000 0.985 94 E CA 1.494 57.917 56.400 0.038 0.000 0.814 94 E CB -0.847 28.894 29.700 0.068 0.000 0.752 94 E HN 0.719 nan 8.360 nan 0.000 0.466 95 H N 1.380 120.520 119.070 0.117 0.000 2.353 95 H HA -0.057 4.499 4.556 -0.001 0.000 0.300 95 H C 1.908 177.304 175.328 0.114 0.000 1.090 95 H CA 2.095 58.239 56.048 0.159 0.000 1.327 95 H CB 0.164 30.075 29.762 0.248 0.000 1.383 95 H HN 0.113 nan 8.280 nan 0.000 0.508 96 E N 0.002 120.227 120.200 0.042 0.000 2.152 96 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 96 E C 2.531 179.039 176.600 -0.154 0.000 0.983 96 E CA 0.842 57.220 56.400 -0.037 0.000 0.818 96 E CB -0.135 29.627 29.700 0.103 0.000 0.758 96 E HN 0.373 nan 8.360 nan 0.000 0.467 97 V N 2.519 122.281 119.914 -0.253 0.000 2.332 97 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 97 V C 1.908 177.916 176.094 -0.142 0.000 1.055 97 V CA 1.733 63.888 62.300 -0.241 0.000 1.038 97 V CB -0.508 31.140 31.823 -0.291 0.000 0.651 97 V HN 0.210 nan 8.190 nan 0.000 0.450 98 N N 0.092 118.714 118.700 -0.131 0.000 2.166 98 N HA -0.117 4.623 4.740 -0.001 0.000 0.186 98 N C 1.744 177.186 175.510 -0.114 0.000 1.019 98 N CA 1.299 54.288 53.050 -0.101 0.000 0.856 98 N CB -0.578 37.867 38.487 -0.070 0.000 0.993 98 N HN 0.358 nan 8.380 nan 0.000 0.426 99 V N 1.086 120.889 119.914 -0.186 0.000 2.343 99 V HA -0.206 3.913 4.120 -0.001 0.000 0.247 99 V C 2.144 178.221 176.094 -0.028 0.000 1.051 99 V CA 1.767 64.003 62.300 -0.107 0.000 1.036 99 V CB -1.003 30.759 31.823 -0.100 0.000 0.654 99 V HN 0.346 nan 8.190 nan 0.000 0.451 100 T N -0.328 114.203 114.554 -0.038 0.000 2.720 100 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 100 T C 1.926 176.640 174.700 0.023 0.000 1.037 100 T CA 1.606 63.702 62.100 -0.007 0.000 1.144 100 T CB -0.227 68.620 68.868 -0.036 0.000 0.864 100 T HN 0.497 nan 8.240 nan 0.000 0.444 101 K N 0.737 121.132 120.400 -0.009 0.000 2.026 101 K HA -0.041 4.278 4.320 -0.001 0.000 0.208 101 K C 2.646 179.289 176.600 0.072 0.000 1.048 101 K CA 1.081 57.375 56.287 0.013 0.000 0.929 101 K CB -0.154 32.330 32.500 -0.027 0.000 0.713 101 K HN 0.272 nan 8.250 nan 0.000 0.439 102 R N 0.597 121.119 120.500 0.036 0.000 2.083 102 R HA -0.098 4.242 4.340 -0.001 0.000 0.237 102 R C 2.312 178.642 176.300 0.051 0.000 1.137 102 R CA 1.238 57.362 56.100 0.040 0.000 0.951 102 R CB -0.380 29.933 30.300 0.021 0.000 0.851 102 R HN 0.148 nan 8.270 nan 0.000 0.434 103 I N 0.252 120.851 120.570 0.049 0.000 2.264 103 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 103 I C 2.340 178.490 176.117 0.055 0.000 1.111 103 I CA 1.688 63.010 61.300 0.036 0.000 1.382 103 I CB -1.174 36.852 38.000 0.044 0.000 1.060 103 I HN 0.273 nan 8.210 nan 0.000 0.418 104 H N 1.274 120.343 119.070 -0.002 0.000 2.319 104 H HA -0.179 4.376 4.556 -0.001 0.000 0.299 104 H C 2.172 177.514 175.328 0.022 0.000 1.092 104 H CA 2.223 58.276 56.048 0.007 0.000 1.302 104 H CB 0.109 29.875 29.762 0.005 0.000 1.373 104 H HN 0.355 nan 8.280 nan 0.000 0.497 105 E N 0.042 120.312 120.200 0.117 0.000 2.106 105 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 105 E C 2.394 179.004 176.600 0.016 0.000 0.984 105 E CA 0.975 57.412 56.400 0.060 0.000 0.806 105 E CB 0.003 29.754 29.700 0.086 0.000 0.750 105 E HN 0.479 nan 8.360 nan 0.000 0.458 106 L N 0.478 121.713 121.223 0.019 0.000 2.042 106 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 106 L C 2.433 179.317 176.870 0.024 0.000 1.076 106 L CA 0.830 55.683 54.840 0.021 0.000 0.749 106 L CB -0.381 41.686 42.059 0.013 0.000 0.893 106 L HN 0.088 nan 8.230 nan 0.000 0.432 107 V N -0.189 119.716 119.914 -0.016 0.000 2.295 107 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 107 V C 2.344 178.478 176.094 0.066 0.000 1.049 107 V CA 1.854 64.153 62.300 -0.002 0.000 1.024 107 V CB -0.494 31.267 31.823 -0.103 0.000 0.648 107 V HN 0.459 nan 8.190 nan 0.000 0.447 108 E N -0.467 119.708 120.200 -0.041 0.000 2.085 108 E HA -0.301 4.049 4.350 -0.001 0.000 0.194 108 E C 2.164 178.787 176.600 0.038 0.000 0.994 108 E CA 1.840 58.230 56.400 -0.016 0.000 0.801 108 E CB -0.240 29.421 29.700 -0.065 0.000 0.743 108 E HN 0.573 nan 8.360 nan 0.000 0.453 109 M N 0.494 120.117 119.600 0.039 0.000 2.117 109 M HA -0.170 4.310 4.480 -0.001 0.000 0.262 109 M C 2.293 178.634 176.300 0.068 0.000 1.065 109 M CA 1.731 57.058 55.300 0.045 0.000 1.114 109 M CB -0.058 32.566 32.600 0.040 0.000 1.361 109 M HN 0.142 nan 8.290 nan 0.000 0.408 110 A N 0.731 123.618 122.820 0.113 0.000 1.883 110 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 110 A C 2.063 179.739 177.584 0.153 0.000 1.186 110 A CA 2.029 54.164 52.037 0.163 0.000 0.624 110 A CB -0.732 18.427 19.000 0.265 0.000 0.822 110 A HN 0.647 nan 8.150 nan 0.000 0.444 111 M N -0.954 118.751 119.600 0.176 0.000 2.080 111 M HA -0.254 4.225 4.480 -0.001 0.000 0.260 111 M C 2.463 178.784 176.300 0.035 0.000 1.068 111 M CA 1.901 57.252 55.300 0.086 0.000 1.109 111 M CB -0.587 32.054 32.600 0.068 0.000 1.342 111 M HN 0.495 nan 8.290 nan 0.000 0.405 112 Q N 0.088 119.907 119.800 0.033 0.000 2.119 112 Q HA -0.152 4.187 4.340 -0.001 0.000 0.201 112 Q C 1.384 177.375 176.000 -0.014 0.000 0.972 112 Q CA 1.159 56.968 55.803 0.010 0.000 0.847 112 Q CB -0.098 28.648 28.738 0.014 0.000 0.903 112 Q HN 0.598 nan 8.270 nan 0.000 0.433 113 E N 0.454 120.644 120.200 -0.017 0.000 2.489 113 E HA 0.001 4.350 4.350 -0.001 0.000 0.193 113 E C -0.422 176.107 176.600 -0.118 0.000 1.057 113 E CA -0.116 56.256 56.400 -0.047 0.000 0.866 113 E CB 0.234 29.920 29.700 -0.023 0.000 0.916 113 E HN 0.146 nan 8.360 nan 0.000 0.500 114 K N 1.700 122.005 120.400 -0.159 0.000 3.071 114 K HA -0.181 4.139 4.320 -0.001 0.000 0.262 114 K C -0.483 175.805 176.600 -0.520 0.000 0.977 114 K CA 0.524 56.554 56.287 -0.429 0.000 0.721 114 K CB -1.045 31.166 32.500 -0.482 0.000 1.293 114 K HN 0.113 nan 8.250 nan 0.000 0.475 115 D N 0.343 120.627 120.400 -0.193 0.000 2.522 115 D HA 0.102 4.741 4.640 -0.001 0.000 0.218 115 D C 0.759 177.146 176.300 0.145 0.000 1.149 115 D CA -0.483 53.486 54.000 -0.051 0.000 0.981 115 D CB 0.018 40.850 40.800 0.054 0.000 1.041 115 D HN 0.003 nan 8.370 nan 0.000 0.518 116 F N 1.740 121.756 119.950 0.110 0.000 2.171 116 F HA -0.064 4.463 4.527 -0.001 0.000 0.300 116 F C 2.469 178.403 175.800 0.222 0.000 1.090 116 F CA 0.777 58.858 58.000 0.135 0.000 1.293 116 F CB -1.115 37.926 39.000 0.067 0.000 1.013 116 F HN 0.425 nan 8.300 nan 0.000 0.486 117 A N -0.438 122.614 122.820 0.387 0.000 1.902 117 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 117 A C 2.309 180.159 177.584 0.443 0.000 1.181 117 A CA 2.313 54.574 52.037 0.373 0.000 0.623 117 A CB -1.273 17.913 19.000 0.310 0.000 0.818 117 A HN 0.347 nan 8.150 nan 0.000 0.443 118 T N -1.688 113.127 114.554 0.434 0.000 2.777 118 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 118 T C 1.757 176.635 174.700 0.297 0.000 1.040 118 T CA 1.486 63.833 62.100 0.411 0.000 1.141 118 T CB -0.455 68.626 68.868 0.355 0.000 0.868 118 T HN 0.548 nan 8.240 nan 0.000 0.444 119 Y N 2.856 123.280 120.300 0.207 0.000 2.040 119 Y HA -0.311 4.239 4.550 -0.000 0.000 0.275 119 Y C 2.463 178.444 175.900 0.134 0.000 1.171 119 Y CA 2.073 60.271 58.100 0.163 0.000 1.123 119 Y CB -0.605 37.977 38.460 0.204 0.000 0.963 119 Y HN 0.213 nan 8.280 nan 0.000 0.493 120 N N -0.328 118.561 118.700 0.316 0.000 2.120 120 N HA -0.269 4.470 4.740 -0.001 0.000 0.188 120 N C 1.808 177.353 175.510 0.058 0.000 1.024 120 N CA 1.710 54.864 53.050 0.175 0.000 0.852 120 N CB -0.840 37.794 38.487 0.245 0.000 1.003 120 N HN 0.442 nan 8.380 nan 0.000 0.424 121 F N 0.896 120.786 119.950 -0.100 0.000 2.161 121 F HA -0.023 4.503 4.527 -0.001 0.000 0.300 121 F C 1.731 177.473 175.800 -0.096 0.000 1.089 121 F CA 1.186 59.028 58.000 -0.262 0.000 1.282 121 F CB -0.284 38.171 39.000 -0.909 0.000 1.010 121 F HN 0.096 nan 8.300 nan 0.000 0.485 122 L N -0.002 121.128 121.223 -0.154 0.000 2.275 122 L HA -0.192 4.147 4.340 -0.001 0.000 0.215 122 L C 2.406 179.207 176.870 -0.115 0.000 1.119 122 L CA 0.485 55.243 54.840 -0.137 0.000 0.790 122 L CB -0.707 41.279 42.059 -0.121 0.000 0.919 122 L HN 0.153 nan 8.230 nan 0.000 0.443 123 Q N -0.951 118.735 119.800 -0.191 0.000 2.181 123 Q HA -0.261 4.078 4.340 -0.001 0.000 0.205 123 Q C 1.852 177.786 176.000 -0.110 0.000 0.980 123 Q CA 1.625 57.328 55.803 -0.167 0.000 0.862 123 Q CB -0.554 28.094 28.738 -0.151 0.000 0.905 123 Q HN 0.644 nan 8.270 nan 0.000 0.429 124 W N 0.334 121.449 121.300 -0.308 0.000 2.363 124 W HA -0.239 4.420 4.660 -0.001 0.000 0.296 124 W C 1.459 177.708 176.519 -0.450 0.000 1.212 124 W CA 1.387 58.490 57.345 -0.402 0.000 1.260 124 W CB -0.293 28.819 29.460 -0.579 0.000 1.131 124 W HN 0.136 nan 8.180 nan 0.000 0.530 125 Y N -0.735 119.519 120.300 -0.076 0.000 2.263 125 Y HA -0.177 4.373 4.550 -0.001 0.000 0.292 125 Y C 2.437 178.202 175.900 -0.225 0.000 1.130 125 Y CA 1.528 59.541 58.100 -0.145 0.000 1.179 125 Y CB -1.173 37.264 38.460 -0.037 0.000 0.998 125 Y HN -0.257 nan 8.280 nan 0.000 0.532 126 V N -0.036 119.847 119.914 -0.052 0.000 2.287 126 V HA -0.375 3.745 4.120 -0.001 0.000 0.248 126 V C 2.511 178.508 176.094 -0.161 0.000 1.053 126 V CA 1.924 64.175 62.300 -0.083 0.000 1.027 126 V CB -1.335 30.436 31.823 -0.087 0.000 0.646 126 V HN 0.473 nan 8.190 nan 0.000 0.447 127 A N -0.109 122.552 122.820 -0.265 0.000 1.877 127 A HA -0.255 4.064 4.320 -0.001 0.000 0.216 127 A C 2.201 179.543 177.584 -0.403 0.000 1.186 127 A CA 2.028 53.874 52.037 -0.318 0.000 0.620 127 A CB -0.566 18.206 19.000 -0.380 0.000 0.822 127 A HN 0.565 nan 8.150 nan 0.000 0.443 128 E N -0.192 119.614 120.200 -0.657 0.000 2.085 128 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 128 E C 2.129 178.560 176.600 -0.283 0.000 0.994 128 E CA 1.684 57.686 56.400 -0.663 0.000 0.801 128 E CB -0.265 28.733 29.700 -1.170 0.000 0.743 128 E HN 0.516 nan 8.360 nan 0.000 0.453 129 Q N -0.037 119.656 119.800 -0.178 0.000 2.096 129 Q HA -0.121 4.219 4.340 -0.001 0.000 0.204 129 Q C 2.384 178.361 176.000 -0.038 0.000 0.982 129 Q CA 1.446 57.218 55.803 -0.052 0.000 0.850 129 Q CB -0.619 28.107 28.738 -0.019 0.000 0.901 129 Q HN 0.304 nan 8.270 nan 0.000 0.422 130 V N 1.043 120.917 119.914 -0.067 0.000 2.287 130 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 130 V C 2.323 178.408 176.094 -0.016 0.000 1.053 130 V CA 2.145 64.424 62.300 -0.035 0.000 1.027 130 V CB -0.532 31.258 31.823 -0.055 0.000 0.646 130 V HN 0.414 nan 8.190 nan 0.000 0.447 131 E N -0.251 119.915 120.200 -0.057 0.000 2.058 131 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 131 E C 2.269 178.893 176.600 0.040 0.000 0.997 131 E CA 1.660 58.042 56.400 -0.030 0.000 0.801 131 E CB -0.042 29.602 29.700 -0.093 0.000 0.746 131 E HN 0.697 nan 8.360 nan 0.000 0.450 132 E N 0.086 120.317 120.200 0.051 0.000 2.072 132 E HA -0.162 4.188 4.350 -0.001 0.000 0.190 132 E C 2.094 178.800 176.600 0.176 0.000 0.982 132 E CA 0.744 57.222 56.400 0.131 0.000 0.803 132 E CB -0.010 29.779 29.700 0.149 0.000 0.755 132 E HN 0.306 nan 8.360 nan 0.000 0.453 133 E N 0.749 121.028 120.200 0.132 0.000 2.085 133 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 133 E C 2.088 178.852 176.600 0.273 0.000 0.994 133 E CA 1.024 57.534 56.400 0.184 0.000 0.801 133 E CB -0.114 29.643 29.700 0.096 0.000 0.743 133 E HN 0.205 nan 8.360 nan 0.000 0.453 134 A N 0.805 123.727 122.820 0.170 0.000 1.902 134 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 134 A C 2.344 180.006 177.584 0.131 0.000 1.181 134 A CA 1.642 53.758 52.037 0.133 0.000 0.623 134 A CB -0.394 18.651 19.000 0.075 0.000 0.818 134 A HN 0.125 nan 8.150 nan 0.000 0.443 135 S N 0.013 115.810 115.700 0.162 0.000 2.368 135 S HA -0.037 4.432 4.470 -0.001 0.000 0.225 135 S C 2.296 177.009 174.600 0.189 0.000 1.030 135 S CA 1.187 59.500 58.200 0.189 0.000 0.999 135 S CB -0.465 62.911 63.200 0.292 0.000 0.844 135 S HN 0.793 nan 8.310 nan 0.000 0.459 136 A N 1.310 124.300 122.820 0.284 0.000 1.898 136 A HA -0.010 4.309 4.320 -0.001 0.000 0.216 136 A C 2.121 179.810 177.584 0.175 0.000 1.181 136 A CA 1.247 53.472 52.037 0.313 0.000 0.620 136 A CB -0.688 18.576 19.000 0.440 0.000 0.819 136 A HN 0.404 nan 8.150 nan 0.000 0.442 137 L N 0.451 121.763 121.223 0.149 0.000 2.046 137 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 137 L C 1.971 178.787 176.870 -0.090 0.000 1.077 137 L CA 2.788 57.580 54.840 -0.080 0.000 0.747 137 L CB -0.729 41.276 42.059 -0.089 0.000 0.896 137 L HN 0.543 nan 8.230 nan 0.000 0.432 138 D N -0.726 119.644 120.400 -0.049 0.000 2.116 138 D HA -0.254 4.385 4.640 -0.001 0.000 0.193 138 D C 2.115 178.322 176.300 -0.156 0.000 0.998 138 D CA 2.090 56.041 54.000 -0.082 0.000 0.836 138 D CB -0.147 40.622 40.800 -0.053 0.000 0.951 138 D HN 0.494 nan 8.370 nan 0.000 0.449 139 I N -0.372 120.052 120.570 -0.243 0.000 2.353 139 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 139 I C 2.332 178.233 176.117 -0.360 0.000 1.119 139 I CA 0.287 61.310 61.300 -0.462 0.000 1.417 139 I CB -0.117 37.290 38.000 -0.988 0.000 1.078 139 I HN 0.029 nan 8.210 nan 0.000 0.421 140 V N 1.079 120.868 119.914 -0.208 0.000 2.287 140 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 140 V C 2.365 178.395 176.094 -0.105 0.000 1.053 140 V CA 2.040 64.278 62.300 -0.104 0.000 1.027 140 V CB -0.673 31.104 31.823 -0.077 0.000 0.646 140 V HN 0.456 nan 8.190 nan 0.000 0.447 141 E N -0.330 119.799 120.200 -0.118 0.000 2.085 141 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 141 E C 2.355 178.909 176.600 -0.077 0.000 0.994 141 E CA 1.095 57.441 56.400 -0.090 0.000 0.801 141 E CB -0.161 29.488 29.700 -0.085 0.000 0.743 141 E HN 0.465 nan 8.360 nan 0.000 0.453 142 K N 0.636 120.975 120.400 -0.102 0.000 2.057 142 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 142 K C 2.250 178.818 176.600 -0.053 0.000 1.049 142 K CA 0.892 57.130 56.287 -0.081 0.000 0.931 142 K CB -0.373 32.053 32.500 -0.122 0.000 0.714 142 K HN 0.218 nan 8.250 nan 0.000 0.440 143 L N 0.426 121.609 121.223 -0.066 0.000 2.093 143 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 143 L C 2.596 179.464 176.870 -0.003 0.000 1.085 143 L CA 1.067 55.897 54.840 -0.017 0.000 0.755 143 L CB -0.254 41.800 42.059 -0.008 0.000 0.904 143 L HN 0.157 nan 8.230 nan 0.000 0.435 144 R N -0.605 119.886 120.500 -0.016 0.000 2.075 144 R HA -0.158 4.182 4.340 -0.001 0.000 0.232 144 R C 2.143 178.438 176.300 -0.009 0.000 1.126 144 R CA 0.922 57.016 56.100 -0.009 0.000 0.963 144 R CB -0.457 29.832 30.300 -0.019 0.000 0.858 144 R HN 0.149 nan 8.270 nan 0.000 0.435 145 L N 1.478 122.691 121.223 -0.016 0.000 2.012 145 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 145 L C 1.891 178.758 176.870 -0.004 0.000 1.073 145 L CA 1.654 56.486 54.840 -0.013 0.000 0.748 145 L CB -0.543 41.505 42.059 -0.018 0.000 0.891 145 L HN 0.140 nan 8.230 nan 0.000 0.431 146 I N -0.724 119.848 120.570 0.004 0.000 2.179 146 I HA -0.135 4.035 4.170 -0.001 0.000 0.242 146 I C 2.058 178.184 176.117 0.015 0.000 1.088 146 I CA 1.007 62.317 61.300 0.016 0.000 1.357 146 I CB -0.991 37.030 38.000 0.035 0.000 1.051 146 I HN 0.513 nan 8.210 nan 0.000 0.409 147 G N 0.689 109.498 108.800 0.015 0.000 2.660 147 G HA2 -0.430 3.529 3.960 -0.001 0.000 0.321 147 G HA3 -0.430 3.529 3.960 -0.001 0.000 0.321 147 G C 0.767 175.679 174.900 0.019 0.000 1.246 147 G CA 0.968 46.077 45.100 0.016 0.000 1.000 147 G HN 0.369 nan 8.290 nan 0.000 0.550 148 E N 1.100 121.309 120.200 0.016 0.000 2.479 148 E HA 0.196 4.545 4.350 -0.001 0.000 0.193 148 E C 0.620 177.230 176.600 0.017 0.000 1.049 148 E CA 0.328 56.738 56.400 0.017 0.000 0.870 148 E CB 0.178 29.886 29.700 0.013 0.000 0.944 148 E HN 0.414 nan 8.360 nan 0.000 0.492 149 D N 0.608 121.018 120.400 0.016 0.000 2.356 149 D HA -0.032 4.607 4.640 -0.001 0.000 0.272 149 D C 1.104 177.420 176.300 0.028 0.000 1.337 149 D CA 0.361 54.370 54.000 0.015 0.000 0.970 149 D CB 0.652 41.456 40.800 0.007 0.000 1.092 149 D HN 0.142 nan 8.370 nan 0.000 0.516 150 K N 3.630 124.045 120.400 0.026 0.000 2.148 150 K HA -0.147 4.172 4.320 -0.001 0.000 0.204 150 K C 2.320 178.950 176.600 0.050 0.000 1.050 150 K CA 1.767 58.076 56.287 0.036 0.000 0.942 150 K CB -0.954 31.563 32.500 0.027 0.000 0.724 150 K HN 0.545 nan 8.250 nan 0.000 0.446 151 R N 0.549 121.072 120.500 0.037 0.000 2.105 151 R HA 0.240 4.579 4.340 -0.001 0.000 0.239 151 R C 2.749 179.098 176.300 0.082 0.000 1.135 151 R CA 2.029 58.156 56.100 0.044 0.000 0.967 151 R CB -1.415 28.887 30.300 0.003 0.000 0.861 151 R HN 0.789 nan 8.270 nan 0.000 0.442 152 A N 0.436 123.296 122.820 0.067 0.000 1.855 152 A HA 0.164 4.484 4.320 -0.001 0.000 0.213 152 A C 2.390 180.075 177.584 0.169 0.000 1.195 152 A CA 1.330 53.428 52.037 0.102 0.000 0.610 152 A CB -0.487 18.543 19.000 0.051 0.000 0.837 152 A HN 0.466 nan 8.150 nan 0.000 0.444 153 L N 0.192 121.491 121.223 0.126 0.000 2.013 153 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 153 L C 2.270 179.254 176.870 0.191 0.000 1.073 153 L CA 1.838 56.769 54.840 0.152 0.000 0.753 153 L CB -0.427 41.684 42.059 0.087 0.000 0.890 153 L HN 0.426 nan 8.230 nan 0.000 0.432 154 L N -2.086 119.227 121.223 0.151 0.000 2.217 154 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 154 L C 2.411 179.360 176.870 0.131 0.000 1.107 154 L CA 0.948 55.868 54.840 0.133 0.000 0.783 154 L CB -0.713 41.408 42.059 0.103 0.000 0.919 154 L HN 0.299 nan 8.230 nan 0.000 0.442 155 F N 0.981 120.942 119.950 0.018 0.000 2.113 155 F HA -0.212 4.314 4.527 -0.001 0.000 0.297 155 F C 2.223 178.001 175.800 -0.036 0.000 1.103 155 F CA 1.262 59.257 58.000 -0.009 0.000 1.248 155 F CB -0.134 38.858 39.000 -0.014 0.000 0.999 155 F HN -0.075 nan 8.300 nan 0.000 0.475 156 L N 0.947 122.151 121.223 -0.031 0.000 2.046 156 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 156 L C 1.946 178.603 176.870 -0.353 0.000 1.077 156 L CA 2.438 57.151 54.840 -0.212 0.000 0.747 156 L CB -1.374 40.646 42.059 -0.065 0.000 0.896 156 L HN 0.331 nan 8.230 nan 0.000 0.432 157 D N -0.852 119.469 120.400 -0.131 0.000 2.104 157 D HA -0.286 4.353 4.640 -0.001 0.000 0.194 157 D C 2.173 178.356 176.300 -0.195 0.000 0.994 157 D CA 1.392 55.315 54.000 -0.129 0.000 0.830 157 D CB -0.005 40.894 40.800 0.164 0.000 0.959 157 D HN 0.162 nan 8.370 nan 0.000 0.452 158 K N 0.765 121.055 120.400 -0.184 0.000 2.057 158 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 158 K C 1.925 178.369 176.600 -0.261 0.000 1.049 158 K CA 1.379 57.551 56.287 -0.191 0.000 0.931 158 K CB -0.165 32.227 32.500 -0.181 0.000 0.714 158 K HN 0.293 nan 8.250 nan 0.000 0.440 159 E N -0.268 119.694 120.200 -0.396 0.000 2.031 159 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 159 E C 1.716 178.170 176.600 -0.244 0.000 0.994 159 E CA 1.184 57.373 56.400 -0.352 0.000 0.800 159 E CB -0.145 29.295 29.700 -0.433 0.000 0.752 159 E HN 0.091 nan 8.360 nan 0.000 0.447 160 L N 1.138 122.178 121.223 -0.306 0.000 2.187 160 L HA -0.154 4.185 4.340 -0.001 0.000 0.213 160 L C 2.517 179.328 176.870 -0.097 0.000 1.100 160 L CA 1.723 56.431 54.840 -0.220 0.000 0.765 160 L CB -1.092 40.676 42.059 -0.484 0.000 0.904 160 L HN 0.129 nan 8.230 nan 0.000 0.437 161 S N -1.665 113.964 115.700 -0.119 0.000 2.507 161 S HA -0.065 4.404 4.470 -0.001 0.000 0.235 161 S C 1.743 176.320 174.600 -0.037 0.000 0.988 161 S CA 0.550 58.716 58.200 -0.058 0.000 0.944 161 S CB -0.413 62.753 63.200 -0.056 0.000 0.762 161 S HN 0.476 nan 8.310 nan 0.000 0.526 162 L N 0.220 121.412 121.223 -0.052 0.000 2.509 162 L HA 0.269 4.608 4.340 -0.001 0.000 0.222 162 L C 1.597 178.459 176.870 -0.014 0.000 1.123 162 L CA -0.157 54.662 54.840 -0.035 0.000 0.856 162 L CB -0.262 41.766 42.059 -0.052 0.000 0.985 162 L HN 0.226 nan 8.230 nan 0.000 0.456 163 R N 2.272 122.772 120.500 -0.001 0.000 2.570 163 R HA 0.036 4.376 4.340 -0.001 0.000 0.277 163 R C -0.340 175.965 176.300 0.009 0.000 1.039 163 R CA 0.378 56.481 56.100 0.005 0.000 1.065 163 R CB 0.481 30.786 30.300 0.008 0.000 0.964 163 R HN 0.297 nan 8.270 nan 0.000 0.428 164 Q N 3.347 123.157 119.800 0.018 0.000 2.458 164 Q HA 0.369 4.709 4.340 -0.001 0.000 0.282 164 Q C -1.124 174.942 176.000 0.110 0.000 1.106 164 Q CA -0.880 54.955 55.803 0.052 0.000 0.814 164 Q CB 1.766 30.523 28.738 0.031 0.000 1.425 164 Q HN 0.534 nan 8.270 nan 0.000 0.437 165 F N 0.000 119.927 119.950 -0.038 0.000 2.286 165 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 165 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 165 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 165 F HN 0.000 nan 8.300 nan 0.000 0.574