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 2vek_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.026 0.000 1.055 2 S CA 0.000 58.214 58.200 0.024 0.000 1.107 2 S CB 0.000 63.218 63.200 0.030 0.000 0.593 3 K N 3.728 124.146 120.400 0.030 0.000 2.319 3 K HA 0.320 4.641 4.320 0.001 0.000 0.265 3 K C -1.913 174.724 176.600 0.062 0.000 1.000 3 K CA -1.115 55.193 56.287 0.036 0.000 0.943 3 K CB 0.136 32.655 32.500 0.032 0.000 0.950 3 K HN 0.517 nan 8.250 nan 0.000 0.485 4 P HA -0.035 nan 4.420 nan 0.000 0.275 4 P C -0.957 176.406 177.300 0.104 0.000 1.266 4 P CA -0.454 62.694 63.100 0.080 0.000 0.793 4 P CB 0.472 32.220 31.700 0.081 0.000 1.074 5 Q N 1.345 121.205 119.800 0.100 0.000 2.269 5 Q HA 0.041 4.382 4.340 0.001 0.000 0.300 5 Q C -1.874 174.197 176.000 0.117 0.000 1.070 5 Q CA -1.040 54.825 55.803 0.102 0.000 0.957 5 Q CB 0.038 28.830 28.738 0.090 0.000 1.131 5 Q HN 0.269 nan 8.270 nan 0.000 0.377 6 P HA 0.236 nan 4.420 nan 0.000 0.276 6 P C -0.719 176.609 177.300 0.046 0.000 1.261 6 P CA -0.025 63.149 63.100 0.124 0.000 0.800 6 P CB 0.830 32.601 31.700 0.118 0.000 1.066 7 I N -0.245 120.349 120.570 0.040 0.000 2.582 7 I HA 0.544 4.714 4.170 0.001 0.000 0.292 7 I C -0.415 175.700 176.117 -0.003 0.000 1.066 7 I CA -1.058 60.238 61.300 -0.006 0.000 1.053 7 I CB 2.237 40.276 38.000 0.065 0.000 1.241 7 I HN 0.273 nan 8.210 nan 0.000 0.421 8 A N 4.725 127.511 122.820 -0.056 0.000 2.310 8 A HA 0.880 5.200 4.320 0.001 0.000 0.304 8 A C -0.550 177.149 177.584 0.193 0.000 1.231 8 A CA -0.496 51.577 52.037 0.061 0.000 0.799 8 A CB 1.077 19.959 19.000 -0.198 0.000 1.162 8 A HN 0.784 nan 8.150 nan 0.000 0.486 9 A N 2.071 125.044 122.820 0.255 0.000 2.303 9 A HA 0.785 5.106 4.320 0.001 0.000 0.320 9 A C 0.158 177.723 177.584 -0.031 0.000 1.192 9 A CA 0.056 52.142 52.037 0.082 0.000 0.821 9 A CB 0.850 19.880 19.000 0.051 0.000 1.188 9 A HN 2.008 nan 8.150 nan 0.000 0.492 10 A N 2.640 125.190 122.820 -0.449 0.000 2.276 10 A HA 0.641 4.961 4.320 0.001 0.000 0.316 10 A C -0.264 177.182 177.584 -0.229 0.000 1.229 10 A CA -0.599 51.060 52.037 -0.630 0.000 0.851 10 A CB 0.278 18.540 19.000 -1.231 0.000 1.165 10 A HN 0.776 nan 8.150 nan 0.000 0.513 11 N N 1.823 120.441 118.700 -0.136 0.000 2.511 11 N HA 0.290 5.031 4.740 0.001 0.000 0.249 11 N C -0.912 174.588 175.510 -0.017 0.000 0.971 11 N CA -0.411 52.598 53.050 -0.069 0.000 0.938 11 N CB 0.436 38.839 38.487 -0.141 0.000 1.131 11 N HN 0.690 nan 8.380 nan 0.000 0.505 12 W N 5.532 126.775 121.300 -0.095 0.000 2.231 12 W HA 0.160 4.820 4.660 0.001 0.000 0.341 12 W C 0.264 176.747 176.519 -0.060 0.000 1.298 12 W CA 0.261 57.573 57.345 -0.056 0.000 1.266 12 W CB 0.466 29.919 29.460 -0.012 0.000 1.172 12 W HN 0.469 nan 8.180 nan 0.000 0.568 16 G N 1.435 110.118 108.800 -0.194 0.000 2.141 16 G HA2 -0.206 3.755 3.960 0.001 0.000 0.231 16 G HA3 -0.206 3.755 3.960 0.001 0.000 0.231 16 G C 0.237 175.066 174.900 -0.119 0.000 0.984 16 G CA 0.520 45.551 45.100 -0.116 0.000 0.660 16 G HN 1.568 nan 8.290 nan 0.000 0.525 17 S N 0.885 116.489 115.700 -0.160 0.000 2.560 17 S HA 0.465 4.935 4.470 0.001 0.000 0.284 17 S C 0.118 174.685 174.600 -0.055 0.000 1.327 17 S CA 0.055 58.185 58.200 -0.117 0.000 1.055 17 S CB 1.038 64.161 63.200 -0.127 0.000 0.868 17 S HN 0.266 nan 8.310 nan 0.000 0.506 18 P HA 0.282 nan 4.420 nan 0.000 0.255 18 P C -0.678 176.608 177.300 -0.023 0.000 1.248 18 P CA 0.083 63.167 63.100 -0.026 0.000 0.807 18 P CB 0.067 31.754 31.700 -0.022 0.000 1.150 19 D N -0.137 120.245 120.400 -0.030 0.000 2.198 19 D HA 0.117 4.758 4.640 0.001 0.000 0.247 19 D C -0.075 176.204 176.300 -0.034 0.000 1.010 19 D CA -0.291 53.688 54.000 -0.035 0.000 0.880 19 D CB 1.807 42.580 40.800 -0.046 0.000 1.209 19 D HN -0.131 nan 8.370 nan 0.000 0.451 20 S N 1.292 116.965 115.700 -0.044 0.000 2.516 20 S HA -0.016 4.455 4.470 0.001 0.000 0.282 20 S C 1.207 175.758 174.600 -0.082 0.000 1.286 20 S CA -0.646 57.523 58.200 -0.052 0.000 1.066 20 S CB 0.359 63.526 63.200 -0.054 0.000 0.884 20 S HN 0.392 nan 8.310 nan 0.000 0.491 21 L N 6.077 127.250 121.223 -0.083 0.000 2.042 21 L HA -0.064 4.276 4.340 0.001 0.000 0.210 21 L C 2.671 179.449 176.870 -0.154 0.000 1.076 21 L CA 2.730 57.501 54.840 -0.114 0.000 0.749 21 L CB -1.409 40.544 42.059 -0.177 0.000 0.893 21 L HN 0.971 nan 8.230 nan 0.000 0.432 22 S N -1.295 114.323 115.700 -0.136 0.000 2.368 22 S HA -0.232 4.239 4.470 0.001 0.000 0.225 22 S C 1.801 176.319 174.600 -0.138 0.000 1.030 22 S CA 1.362 59.488 58.200 -0.123 0.000 0.999 22 S CB -0.776 62.371 63.200 -0.089 0.000 0.844 22 S HN 0.654 nan 8.310 nan 0.000 0.459 23 E N 1.186 121.308 120.200 -0.130 0.000 2.106 23 E HA -0.011 4.340 4.350 0.001 0.000 0.192 23 E C 2.119 178.588 176.600 -0.219 0.000 0.984 23 E CA 1.221 57.539 56.400 -0.137 0.000 0.806 23 E CB -0.367 29.273 29.700 -0.099 0.000 0.750 23 E HN 0.535 nan 8.360 nan 0.000 0.458 24 L N 0.677 121.725 121.223 -0.293 0.000 2.056 24 L HA -0.177 4.163 4.340 0.001 0.000 0.207 24 L C 2.347 178.715 176.870 -0.837 0.000 1.078 24 L CA 0.422 54.926 54.840 -0.560 0.000 0.749 24 L CB -0.310 41.439 42.059 -0.517 0.000 0.901 24 L HN 0.181 nan 8.230 nan 0.000 0.433 25 I N 0.229 120.500 120.570 -0.498 0.000 2.163 25 I HA -0.304 3.866 4.170 0.001 0.000 0.243 25 I C 2.229 178.195 176.117 -0.252 0.000 1.085 25 I CA 1.539 62.637 61.300 -0.337 0.000 1.347 25 I CB -1.179 36.721 38.000 -0.166 0.000 1.044 25 I HN 0.289 nan 8.210 nan 0.000 0.408 26 D N 0.479 120.757 120.400 -0.203 0.000 2.104 26 D HA -0.195 4.446 4.640 0.001 0.000 0.194 26 D C 2.199 178.435 176.300 -0.107 0.000 0.994 26 D CA 0.959 54.883 54.000 -0.126 0.000 0.830 26 D CB -0.445 40.295 40.800 -0.100 0.000 0.959 26 D HN 0.210 nan 8.370 nan 0.000 0.452 27 L N 0.362 121.484 121.223 -0.168 0.000 1.989 27 L HA -0.198 4.143 4.340 0.001 0.000 0.211 27 L C 2.101 179.021 176.870 0.082 0.000 1.071 27 L CA 1.640 56.437 54.840 -0.072 0.000 0.749 27 L CB -0.735 41.252 42.059 -0.120 0.000 0.890 27 L HN -0.122 nan 8.230 nan 0.000 0.431 28 F N 0.259 120.162 119.950 -0.079 0.000 2.126 28 F HA -0.183 4.345 4.527 0.001 0.000 0.299 28 F C 2.460 178.147 175.800 -0.188 0.000 1.096 28 F CA 1.119 59.000 58.000 -0.198 0.000 1.255 28 F CB -1.734 36.976 39.000 -0.483 0.000 0.997 28 F HN 0.256 nan 8.300 nan 0.000 0.479 29 N N 0.057 118.773 118.700 0.028 0.000 2.289 29 N HA -0.142 4.599 4.740 0.001 0.000 0.184 29 N C 1.907 177.475 175.510 0.096 0.000 1.016 29 N CA 1.490 54.568 53.050 0.048 0.000 0.872 29 N CB -0.568 37.906 38.487 -0.022 0.000 0.973 29 N HN 0.340 nan 8.380 nan 0.000 0.433 30 S N -1.434 114.317 115.700 0.084 0.000 2.593 30 S HA 0.103 4.573 4.470 0.001 0.000 0.217 30 S C 0.613 175.281 174.600 0.113 0.000 0.966 30 S CA -0.283 57.958 58.200 0.069 0.000 0.914 30 S CB -0.135 63.088 63.200 0.038 0.000 0.776 30 S HN -0.035 nan 8.310 nan 0.000 0.523 31 T N 2.815 117.486 114.554 0.195 0.000 2.817 31 T HA 0.394 4.745 4.350 0.001 0.000 0.293 31 T C -0.146 174.707 174.700 0.255 0.000 0.964 31 T CA -0.235 61.983 62.100 0.195 0.000 1.085 31 T CB 1.385 70.367 68.868 0.190 0.000 0.921 31 T HN 0.311 nan 8.240 nan 0.000 0.502 32 S N 3.521 119.317 115.700 0.161 0.000 2.474 32 S HA 0.510 4.980 4.470 0.001 0.000 0.276 32 S C -0.381 174.301 174.600 0.136 0.000 1.227 32 S CA -0.713 57.574 58.200 0.145 0.000 1.050 32 S CB -0.399 62.851 63.200 0.083 0.000 0.939 32 S HN 0.543 nan 8.310 nan 0.000 0.490 33 I N 5.285 125.948 120.570 0.156 0.000 2.478 33 I HA 0.374 4.544 4.170 0.001 0.000 0.287 33 I C 0.235 176.390 176.117 0.062 0.000 1.042 33 I CA -0.542 60.804 61.300 0.077 0.000 1.067 33 I CB 1.993 39.986 38.000 -0.010 0.000 1.233 33 I HN 0.619 nan 8.210 nan 0.000 0.431 34 N N 4.109 122.864 118.700 0.092 0.000 2.184 34 N HA 0.070 4.811 4.740 0.001 0.000 0.206 34 N C -0.118 175.459 175.510 0.112 0.000 1.151 34 N CA 0.051 53.155 53.050 0.090 0.000 0.878 34 N CB 0.499 39.038 38.487 0.086 0.000 1.014 34 N HN 0.642 nan 8.380 nan 0.000 0.512 35 H N -1.037 118.027 119.070 -0.009 0.000 2.710 35 H HA 0.309 4.866 4.556 0.001 0.000 0.361 35 H C -1.075 174.240 175.328 -0.022 0.000 1.175 35 H CA -0.541 55.497 56.048 -0.017 0.000 1.206 35 H CB 1.248 30.990 29.762 -0.034 0.000 1.750 35 H HN -0.249 nan 8.280 nan 0.000 0.553 36 D N 1.490 121.876 120.400 -0.023 0.000 2.342 36 D HA 0.235 4.876 4.640 0.001 0.000 0.260 36 D C -0.846 175.370 176.300 -0.140 0.000 1.278 36 D CA 0.156 54.113 54.000 -0.072 0.000 0.910 36 D CB -0.208 40.602 40.800 0.017 0.000 1.079 36 D HN 0.394 nan 8.370 nan 0.000 0.496 37 V N 3.992 123.743 119.914 -0.272 0.000 2.777 37 V HA 0.309 4.430 4.120 0.001 0.000 0.306 37 V C -1.291 174.656 176.094 -0.246 0.000 1.112 37 V CA -0.844 61.305 62.300 -0.252 0.000 0.917 37 V CB 2.145 33.735 31.823 -0.388 0.000 1.018 37 V HN 0.454 nan 8.190 nan 0.000 0.426 38 Q N 5.138 124.827 119.800 -0.185 0.000 2.323 38 Q HA 0.436 4.776 4.340 0.001 0.000 0.257 38 Q C -0.745 175.019 176.000 -0.394 0.000 1.022 38 Q CA 0.118 55.771 55.803 -0.250 0.000 0.919 38 Q CB 0.511 29.151 28.738 -0.162 0.000 1.220 38 Q HN 0.896 nan 8.270 nan 0.000 0.427 39 C N 3.767 122.722 119.300 -0.574 0.000 2.388 39 C HA 0.740 5.201 4.460 0.001 0.000 0.362 39 C C -0.378 174.195 174.990 -0.694 0.000 1.266 39 C CA -0.785 57.747 59.018 -0.810 0.000 2.028 39 C CB 0.427 27.113 27.740 -1.756 0.000 2.440 39 C HN 0.655 nan 8.230 nan 0.000 0.547 40 V N 3.758 123.398 119.914 -0.457 0.000 2.638 40 V HA 0.473 4.594 4.120 0.001 0.000 0.306 40 V C -0.518 175.477 176.094 -0.164 0.000 1.052 40 V CA -0.464 61.617 62.300 -0.364 0.000 0.885 40 V CB 1.876 33.439 31.823 -0.434 0.000 0.999 40 V HN 0.639 nan 8.190 nan 0.000 0.424 41 V N 4.019 123.915 119.914 -0.029 0.000 2.326 41 V HA 0.656 4.776 4.120 0.001 0.000 0.281 41 V C 0.496 176.617 176.094 0.044 0.000 1.015 41 V CA -0.493 61.830 62.300 0.038 0.000 0.823 41 V CB 1.488 33.427 31.823 0.194 0.000 1.009 41 V HN 0.995 nan 8.190 nan 0.000 0.436 42 A N 4.342 127.181 122.820 0.031 0.000 2.320 42 A HA 0.763 5.084 4.320 0.001 0.000 0.287 42 A C 0.314 177.960 177.584 0.104 0.000 1.181 42 A CA -0.153 51.927 52.037 0.071 0.000 0.831 42 A CB 0.447 19.482 19.000 0.058 0.000 1.102 42 A HN 0.711 nan 8.150 nan 0.000 0.513 43 S N 1.050 116.791 115.700 0.068 0.000 2.536 43 S HA 0.633 5.103 4.470 0.001 0.000 0.298 43 S C 0.184 174.736 174.600 -0.080 0.000 1.083 43 S CA -0.666 57.524 58.200 -0.016 0.000 0.995 43 S CB 1.628 64.809 63.200 -0.032 0.000 1.058 43 S HN 0.830 nan 8.310 nan 0.000 0.488 44 T N 1.144 115.514 114.554 -0.306 0.000 2.860 44 T HA 0.202 4.553 4.350 0.001 0.000 0.299 44 T C 0.942 175.512 174.700 -0.217 0.000 1.045 44 T CA -0.521 61.402 62.100 -0.294 0.000 1.071 44 T CB 0.122 68.576 68.868 -0.691 0.000 0.985 44 T HN 0.510 nan 8.240 nan 0.000 0.537 45 F N 1.567 121.374 119.950 -0.237 0.000 2.091 45 F HA -0.176 4.351 4.527 0.000 0.000 0.299 45 F C 2.203 177.847 175.800 -0.260 0.000 1.103 45 F CA 1.538 59.414 58.000 -0.207 0.000 1.228 45 F CB -0.558 38.337 39.000 -0.175 0.000 0.984 45 F HN 0.334 nan 8.300 nan 0.000 0.477 46 V N -0.303 119.473 119.914 -0.230 0.000 2.720 46 V HA -0.286 3.834 4.120 0.001 0.000 0.256 46 V C 1.620 177.387 176.094 -0.546 0.000 1.082 46 V CA 1.966 64.029 62.300 -0.395 0.000 1.101 46 V CB -0.906 30.659 31.823 -0.430 0.000 0.693 46 V HN 0.450 nan 8.190 nan 0.000 0.479 47 H N -1.777 117.082 119.070 -0.351 0.000 2.652 47 H HA 0.297 4.853 4.556 0.001 0.000 0.274 47 H C 1.959 177.139 175.328 -0.245 0.000 1.021 47 H CA -0.122 55.738 56.048 -0.312 0.000 1.187 47 H CB 0.388 29.899 29.762 -0.418 0.000 1.505 47 H HN 0.341 nan 8.280 nan 0.000 0.530 48 L N 0.315 121.417 121.223 -0.200 0.000 2.012 48 L HA -0.174 4.166 4.340 0.001 0.000 0.210 48 L C 2.733 179.632 176.870 0.048 0.000 1.073 48 L CA 1.329 56.109 54.840 -0.100 0.000 0.748 48 L CB -0.376 41.554 42.059 -0.214 0.000 0.891 48 L HN 0.227 nan 8.230 nan 0.000 0.431 49 A N -0.194 122.612 122.820 -0.024 0.000 1.883 49 A HA -0.312 4.009 4.320 0.001 0.000 0.217 49 A C 2.351 179.983 177.584 0.080 0.000 1.186 49 A CA 2.269 54.389 52.037 0.139 0.000 0.624 49 A CB -0.664 18.352 19.000 0.026 0.000 0.822 49 A HN 0.493 nan 8.150 nan 0.000 0.444 50 M N -0.555 119.058 119.600 0.021 0.000 2.117 50 M HA -0.151 4.329 4.480 0.001 0.000 0.262 50 M C 1.930 178.228 176.300 -0.003 0.000 1.065 50 M CA 2.405 57.710 55.300 0.007 0.000 1.114 50 M CB -0.507 32.097 32.600 0.007 0.000 1.361 50 M HN 0.395 nan 8.290 nan 0.000 0.408 51 T N 0.652 115.207 114.554 0.001 0.000 2.821 51 T HA -0.138 4.212 4.350 0.001 0.000 0.267 51 T C 1.781 176.489 174.700 0.012 0.000 1.046 51 T CA 1.479 63.578 62.100 -0.002 0.000 1.139 51 T CB -0.239 68.631 68.868 0.004 0.000 0.871 51 T HN 0.440 nan 8.240 nan 0.000 0.454 52 K N 0.773 121.191 120.400 0.029 0.000 2.097 52 K HA -0.165 4.155 4.320 0.001 0.000 0.206 52 K C 2.323 178.899 176.600 -0.039 0.000 1.049 52 K CA 1.432 57.711 56.287 -0.014 0.000 0.933 52 K CB -0.023 32.438 32.500 -0.065 0.000 0.717 52 K HN 0.166 nan 8.250 nan 0.000 0.442 53 E N 0.511 120.698 120.200 -0.022 0.000 2.107 53 E HA -0.102 4.249 4.350 0.001 0.000 0.191 53 E C 1.807 178.390 176.600 -0.030 0.000 0.982 53 E CA 1.257 57.640 56.400 -0.029 0.000 0.809 53 E CB 0.203 29.894 29.700 -0.015 0.000 0.756 53 E HN 0.143 nan 8.360 nan 0.000 0.459 54 R N -0.413 120.071 120.500 -0.028 0.000 2.156 54 R HA 0.160 4.501 4.340 0.001 0.000 0.207 54 R C 0.340 176.618 176.300 -0.037 0.000 1.040 54 R CA -0.138 55.940 56.100 -0.036 0.000 1.013 54 R CB -0.743 29.529 30.300 -0.047 0.000 0.931 54 R HN 0.187 nan 8.270 nan 0.000 0.465 55 L N 2.158 123.366 121.223 -0.025 0.000 2.410 55 L HA 0.029 4.370 4.340 0.001 0.000 0.273 55 L C 0.856 177.722 176.870 -0.008 0.000 1.144 55 L CA 0.540 55.368 54.840 -0.020 0.000 0.863 55 L CB 1.184 43.252 42.059 0.016 0.000 1.140 55 L HN 0.139 nan 8.230 nan 0.000 0.463 56 S N 2.101 117.795 115.700 -0.010 0.000 2.728 56 S HA 0.134 4.605 4.470 0.001 0.000 0.257 56 S C 0.553 175.173 174.600 0.034 0.000 1.060 56 S CA -0.305 57.897 58.200 0.002 0.000 1.126 56 S CB -0.425 62.761 63.200 -0.025 0.000 1.099 56 S HN 0.726 nan 8.310 nan 0.000 0.617 57 H N 3.693 122.735 119.070 -0.047 0.000 2.886 57 H HA 0.271 4.827 4.556 0.001 0.000 0.329 57 H C -2.004 173.391 175.328 0.112 0.000 1.044 57 H CA -0.822 55.233 56.048 0.011 0.000 1.456 57 H CB 1.427 31.143 29.762 -0.076 0.000 1.464 57 H HN 0.060 nan 8.280 nan 0.000 0.573 58 P HA -0.096 nan 4.420 nan 0.000 0.219 58 P C 0.659 178.121 177.300 0.270 0.000 1.146 58 P CA 1.526 64.718 63.100 0.154 0.000 0.808 58 P CB 0.287 32.005 31.700 0.031 0.000 0.779 59 K N -2.066 118.654 120.400 0.533 0.000 2.444 59 K HA 0.118 4.438 4.320 0.001 0.000 0.193 59 K C -0.048 176.561 176.600 0.015 0.000 1.024 59 K CA 0.087 56.490 56.287 0.194 0.000 1.077 59 K CB -0.006 32.531 32.500 0.062 0.000 0.833 59 K HN 0.168 nan 8.250 nan 0.000 0.517 60 F N 0.880 120.831 119.950 0.001 0.000 2.480 60 F HA 0.262 4.789 4.527 0.001 0.000 0.329 60 F C 0.204 175.959 175.800 -0.075 0.000 1.091 60 F CA -1.301 56.655 58.000 -0.072 0.000 0.972 60 F CB 1.496 40.484 39.000 -0.020 0.000 1.150 60 F HN -0.298 nan 8.300 nan 0.000 0.467 61 V N 1.884 121.780 119.914 -0.030 0.000 3.001 61 V HA 0.626 4.746 4.120 0.001 0.000 0.314 61 V C -0.754 175.315 176.094 -0.041 0.000 1.099 61 V CA -1.065 61.193 62.300 -0.069 0.000 0.989 61 V CB 1.953 33.613 31.823 -0.271 0.000 1.040 61 V HN 0.772 nan 8.190 nan 0.000 0.434 62 I N 2.393 122.985 120.570 0.037 0.000 2.440 62 I HA 0.806 4.976 4.170 0.001 0.000 0.294 62 I C 0.239 176.437 176.117 0.134 0.000 0.995 62 I CA -0.290 61.058 61.300 0.081 0.000 1.306 62 I CB 1.338 39.398 38.000 0.100 0.000 1.407 62 I HN 1.129 nan 8.210 nan 0.000 0.501 63 A N 5.991 128.897 122.820 0.144 0.000 2.401 63 A HA 0.856 5.177 4.320 0.001 0.000 0.310 63 A C -0.513 177.181 177.584 0.183 0.000 1.075 63 A CA -0.436 51.742 52.037 0.237 0.000 0.746 63 A CB 1.399 20.542 19.000 0.239 0.000 1.277 63 A HN 0.922 nan 8.150 nan 0.000 0.425 64 A N 0.819 123.764 122.820 0.209 0.000 2.240 64 A HA 0.695 5.016 4.320 0.001 0.000 0.292 64 A C -0.070 177.558 177.584 0.074 0.000 1.121 64 A CA -0.327 51.786 52.037 0.126 0.000 0.851 64 A CB 0.423 19.500 19.000 0.128 0.000 1.167 64 A HN 0.815 nan 8.150 nan 0.000 0.503 65 Q N 0.116 119.937 119.800 0.035 0.000 2.323 65 Q HA 0.360 4.701 4.340 0.001 0.000 0.271 65 Q C -0.696 175.280 176.000 -0.040 0.000 1.048 65 Q CA -0.902 54.904 55.803 0.005 0.000 0.792 65 Q CB 1.636 30.389 28.738 0.025 0.000 1.280 65 Q HN 0.783 nan 8.270 nan 0.000 0.441 66 N N -0.873 117.786 118.700 -0.070 0.000 2.955 66 N HA -0.194 4.546 4.740 0.001 0.000 0.230 66 N C -0.314 175.120 175.510 -0.126 0.000 0.891 66 N CA 1.228 54.216 53.050 -0.103 0.000 1.002 66 N CB -1.118 37.293 38.487 -0.127 0.000 1.063 66 N HN 0.737 nan 8.380 nan 0.000 0.601 67 A N 0.493 123.236 122.820 -0.128 0.000 2.565 67 A HA 0.468 4.788 4.320 0.001 0.000 0.237 67 A C 1.436 178.925 177.584 -0.157 0.000 1.053 67 A CA 1.249 53.202 52.037 -0.140 0.000 0.755 67 A CB 0.121 19.039 19.000 -0.136 0.000 0.980 67 A HN 0.481 nan 8.150 nan 0.000 0.506 68 G N 1.317 110.039 108.800 -0.130 0.000 3.215 68 G HA2 0.057 4.017 3.960 0.001 0.000 0.236 68 G HA3 0.057 4.017 3.960 0.001 0.000 0.236 68 G C 0.381 175.227 174.900 -0.090 0.000 1.029 68 G CA -0.053 44.979 45.100 -0.113 0.000 0.909 68 G HN 0.758 nan 8.290 nan 0.000 0.543 69 N N 1.222 119.871 118.700 -0.084 0.000 2.455 69 N HA 0.387 5.128 4.740 0.001 0.000 0.280 69 N C 1.457 176.942 175.510 -0.043 0.000 1.055 69 N CA 0.313 53.326 53.050 -0.061 0.000 0.961 69 N CB 1.906 40.353 38.487 -0.065 0.000 1.121 69 N HN -0.040 nan 8.380 nan 0.000 0.476 70 A N 3.779 126.583 122.820 -0.027 0.000 1.933 70 A HA -0.159 4.162 4.320 0.001 0.000 0.218 70 A C 1.501 179.095 177.584 0.016 0.000 1.175 70 A CA 1.408 53.443 52.037 -0.004 0.000 0.628 70 A CB -0.219 18.781 19.000 -0.000 0.000 0.814 70 A HN 0.802 nan 8.150 nan 0.000 0.444 71 D N 0.439 120.842 120.400 0.006 0.000 2.117 71 D HA 0.060 4.701 4.640 0.001 0.000 0.197 71 D C 1.447 177.763 176.300 0.027 0.000 0.987 71 D CA 1.151 55.160 54.000 0.015 0.000 0.829 71 D CB -0.588 40.213 40.800 0.001 0.000 0.961 71 D HN 0.470 nan 8.370 nan 0.000 0.460 81 A N 0.044 122.968 122.820 0.173 0.000 1.933 81 A HA -0.129 4.192 4.320 0.001 0.000 0.218 81 A C 2.239 179.900 177.584 0.128 0.000 1.175 81 A CA 2.385 54.502 52.037 0.134 0.000 0.628 81 A CB -0.446 18.602 19.000 0.080 0.000 0.814 81 A HN 0.362 nan 8.150 nan 0.000 0.444 82 S N -0.218 115.555 115.700 0.123 0.000 2.368 82 S HA -0.066 4.405 4.470 0.001 0.000 0.224 82 S C 1.818 176.520 174.600 0.170 0.000 1.029 82 S CA 1.320 59.590 58.200 0.118 0.000 0.988 82 S CB -0.422 62.829 63.200 0.086 0.000 0.838 82 S HN 0.508 nan 8.310 nan 0.000 0.462 83 L N 1.115 122.472 121.223 0.223 0.000 2.046 83 L HA -0.127 4.214 4.340 0.001 0.000 0.208 83 L C 2.592 179.620 176.870 0.264 0.000 1.077 83 L CA 1.041 56.062 54.840 0.301 0.000 0.747 83 L CB -0.385 41.927 42.059 0.422 0.000 0.896 83 L HN 0.142 nan 8.230 nan 0.000 0.432 84 K N -0.042 120.457 120.400 0.166 0.000 2.057 84 K HA -0.175 4.145 4.320 0.001 0.000 0.207 84 K C 1.720 178.334 176.600 0.023 0.000 1.049 84 K CA 1.401 57.659 56.287 -0.049 0.000 0.931 84 K CB -0.470 31.954 32.500 -0.126 0.000 0.714 84 K HN 0.289 nan 8.250 nan 0.000 0.440 85 D N -0.099 120.351 120.400 0.083 0.000 2.178 85 D HA -0.138 4.502 4.640 0.001 0.000 0.201 85 D C 1.526 177.907 176.300 0.135 0.000 0.980 85 D CA 0.613 54.665 54.000 0.087 0.000 0.842 85 D CB -0.224 40.634 40.800 0.097 0.000 0.948 85 D HN 0.090 nan 8.370 nan 0.000 0.472 86 F N 0.223 120.181 119.950 0.014 0.000 2.748 86 F HA 0.174 4.702 4.527 0.001 0.000 0.299 86 F C 1.614 177.416 175.800 0.003 0.000 1.154 86 F CA 1.016 59.021 58.000 0.008 0.000 1.446 86 F CB 0.232 39.241 39.000 0.015 0.000 1.112 86 F HN 0.085 nan 8.300 nan 0.000 0.584 87 G N 0.324 109.132 108.800 0.014 0.000 2.141 87 G HA2 -0.212 3.748 3.960 0.001 0.000 0.231 87 G HA3 -0.212 3.748 3.960 0.001 0.000 0.231 87 G C -0.163 174.742 174.900 0.008 0.000 0.984 87 G CA 0.118 45.182 45.100 -0.060 0.000 0.660 87 G HN 0.233 nan 8.290 nan 0.000 0.525 88 V N 0.664 120.643 119.914 0.107 0.000 2.432 88 V HA 0.385 4.505 4.120 0.001 0.000 0.271 88 V C 0.921 177.031 176.094 0.027 0.000 1.046 88 V CA 0.465 62.868 62.300 0.171 0.000 0.945 88 V CB 1.229 33.243 31.823 0.319 0.000 0.992 88 V HN 0.401 nan 8.190 nan 0.000 0.471 89 N N 2.581 121.336 118.700 0.092 0.000 2.171 89 N HA 0.205 4.946 4.740 0.001 0.000 0.212 89 N C -0.660 174.893 175.510 0.073 0.000 1.184 89 N CA -0.198 52.782 53.050 -0.116 0.000 0.888 89 N CB 0.568 39.053 38.487 -0.004 0.000 1.038 89 N HN 0.615 nan 8.380 nan 0.000 0.517 90 W N 0.787 122.223 121.300 0.227 0.000 2.882 90 W HA 0.673 5.334 4.660 0.003 0.000 0.345 90 W C -0.807 175.922 176.519 0.351 0.000 1.125 90 W CA -0.707 56.812 57.345 0.290 0.000 1.167 90 W CB 1.270 30.816 29.460 0.142 0.000 1.431 90 W HN -0.321 nan 8.180 nan 0.000 0.543 91 I N 1.365 122.183 120.570 0.412 0.000 2.775 91 I HA 0.497 4.667 4.170 0.001 0.000 0.295 91 I C -1.647 174.542 176.117 0.119 0.000 1.287 91 I CA -0.918 60.476 61.300 0.156 0.000 1.029 91 I CB 1.615 39.507 38.000 -0.181 0.000 1.282 91 I HN 0.080 nan 8.210 nan 0.000 0.426 92 V N 7.455 127.418 119.914 0.081 0.000 2.398 92 V HA 0.546 4.667 4.120 0.001 0.000 0.286 92 V C -0.204 175.898 176.094 0.014 0.000 1.026 92 V CA -0.376 61.963 62.300 0.065 0.000 0.868 92 V CB 1.392 33.254 31.823 0.065 0.000 0.982 92 V HN 0.477 nan 8.190 nan 0.000 0.443 93 L N 3.041 124.271 121.223 0.011 0.000 2.371 93 L HA 0.785 5.126 4.340 0.001 0.000 0.262 93 L C 1.042 177.922 176.870 0.017 0.000 1.006 93 L CA -0.329 54.503 54.840 -0.013 0.000 0.818 93 L CB 2.060 44.086 42.059 -0.055 0.000 1.354 93 L HN 0.819 nan 8.230 nan 0.000 0.415 94 G N -0.215 108.594 108.800 0.014 0.000 2.148 94 G HA2 -0.261 3.699 3.960 0.001 0.000 0.254 94 G HA3 -0.261 3.699 3.960 0.001 0.000 0.254 94 G C 0.350 175.280 174.900 0.051 0.000 0.981 94 G CA 0.155 45.267 45.100 0.020 0.000 0.670 94 G HN 0.777 nan 8.290 nan 0.000 0.528 95 H N 0.686 119.747 119.070 -0.014 0.000 2.929 95 H HA 0.210 4.766 4.556 0.001 0.000 0.358 95 H C 1.903 177.241 175.328 0.016 0.000 1.111 95 H CA 1.050 57.096 56.048 -0.003 0.000 1.409 95 H CB 0.969 30.732 29.762 0.001 0.000 1.373 95 H HN 0.226 nan 8.280 nan 0.000 0.610 96 S N 1.952 117.411 115.700 -0.402 0.000 2.393 96 S HA -0.267 4.204 4.470 0.001 0.000 0.235 96 S C 2.018 176.627 174.600 0.014 0.000 1.061 96 S CA 2.043 60.182 58.200 -0.102 0.000 1.129 96 S CB -0.302 62.838 63.200 -0.100 0.000 1.011 96 S HN 0.840 nan 8.310 nan 0.000 0.436 97 E N 1.121 121.285 120.200 -0.060 0.000 2.204 97 E HA -0.177 4.173 4.350 0.001 0.000 0.195 97 E C 1.910 178.356 176.600 -0.258 0.000 0.990 97 E CA 0.879 56.935 56.400 -0.573 0.000 0.821 97 E CB -0.566 28.931 29.700 -0.337 0.000 0.750 97 E HN 0.483 nan 8.360 nan 0.000 0.477 98 R N 0.950 121.468 120.500 0.030 0.000 2.120 98 R HA 0.003 4.343 4.340 0.001 0.000 0.234 98 R C 2.463 178.798 176.300 0.058 0.000 1.123 98 R CA 1.258 57.430 56.100 0.121 0.000 0.975 98 R CB -0.586 29.734 30.300 0.033 0.000 0.866 98 R HN 0.325 nan 8.270 nan 0.000 0.446 99 R N 0.034 120.540 120.500 0.010 0.000 2.052 99 R HA -0.020 4.320 4.340 0.001 0.000 0.224 99 R C 2.352 178.697 176.300 0.076 0.000 1.149 99 R CA 1.404 57.532 56.100 0.046 0.000 0.962 99 R CB -0.408 29.933 30.300 0.069 0.000 0.856 99 R HN 0.442 nan 8.270 nan 0.000 0.433 100 W N -0.113 121.231 121.300 0.073 0.000 2.678 100 W HA -0.035 4.625 4.660 0.001 0.000 0.256 100 W C 0.941 177.500 176.519 0.067 0.000 1.280 100 W CA 0.288 57.667 57.345 0.056 0.000 1.345 100 W CB -0.285 29.202 29.460 0.046 0.000 1.118 100 W HN 0.100 nan 8.180 nan 0.000 0.629 101 Y N -0.023 119.915 120.300 -0.604 0.000 2.569 101 Y HA 0.102 4.652 4.550 0.001 0.000 0.278 101 Y C 2.092 177.705 175.900 -0.479 0.000 1.130 101 Y CA 0.970 58.642 58.100 -0.712 0.000 1.280 101 Y CB -0.961 36.638 38.460 -1.435 0.000 1.379 101 Y HN -0.250 nan 8.280 nan 0.000 0.508 102 Y N 0.574 120.765 120.300 -0.182 0.000 2.561 102 Y HA 0.226 4.777 4.550 0.001 0.000 0.291 102 Y C 1.880 177.695 175.900 -0.141 0.000 1.141 102 Y CA 0.908 58.920 58.100 -0.146 0.000 1.303 102 Y CB -0.129 38.305 38.460 -0.044 0.000 1.015 102 Y HN 0.355 nan 8.280 nan 0.000 0.547 103 G N 0.584 109.381 108.800 -0.006 0.000 2.137 103 G HA2 -0.269 3.691 3.960 0.001 0.000 0.237 103 G HA3 -0.269 3.691 3.960 0.001 0.000 0.237 103 G C -0.274 174.634 174.900 0.014 0.000 1.002 103 G CA -0.216 44.878 45.100 -0.011 0.000 0.702 103 G HN 0.413 nan 8.290 nan 0.000 0.515 104 E N 1.973 122.191 120.200 0.031 0.000 2.166 104 E HA 0.352 4.702 4.350 0.001 0.000 0.279 104 E C 1.291 177.899 176.600 0.013 0.000 1.095 104 E CA 0.460 56.869 56.400 0.014 0.000 0.888 104 E CB 0.515 30.220 29.700 0.008 0.000 1.041 104 E HN 0.527 nan 8.360 nan 0.000 0.414 105 T N 0.777 115.335 114.554 0.007 0.000 2.754 105 T HA 0.081 4.432 4.350 0.001 0.000 0.286 105 T C 1.154 175.856 174.700 0.003 0.000 0.997 105 T CA -0.777 61.328 62.100 0.008 0.000 0.982 105 T CB 0.670 69.541 68.868 0.005 0.000 1.027 105 T HN 0.226 nan 8.240 nan 0.000 0.529 106 N N 0.678 119.380 118.700 0.004 0.000 2.149 106 N HA -0.101 4.639 4.740 0.001 0.000 0.188 106 N C 1.708 177.215 175.510 -0.005 0.000 1.019 106 N CA 1.258 54.306 53.050 -0.002 0.000 0.857 106 N CB -0.463 38.022 38.487 -0.003 0.000 0.997 106 N HN 0.668 nan 8.380 nan 0.000 0.426 107 E N 0.504 120.703 120.200 -0.002 0.000 2.107 107 E HA 0.074 4.425 4.350 0.001 0.000 0.191 107 E C 2.074 178.668 176.600 -0.011 0.000 0.982 107 E CA 0.311 56.709 56.400 -0.003 0.000 0.809 107 E CB -0.152 29.549 29.700 0.002 0.000 0.756 107 E HN 0.358 nan 8.360 nan 0.000 0.459 108 I N -0.030 120.533 120.570 -0.012 0.000 2.179 108 I HA -0.250 3.921 4.170 0.001 0.000 0.242 108 I C 2.016 178.115 176.117 -0.030 0.000 1.088 108 I CA 0.722 62.010 61.300 -0.021 0.000 1.357 108 I CB -0.218 37.771 38.000 -0.018 0.000 1.051 108 I HN 0.001 nan 8.210 nan 0.000 0.409 109 V N 1.110 121.008 119.914 -0.026 0.000 2.287 109 V HA -0.322 3.798 4.120 0.001 0.000 0.248 109 V C 2.749 178.816 176.094 -0.044 0.000 1.053 109 V CA 2.065 64.344 62.300 -0.035 0.000 1.027 109 V CB -1.112 30.696 31.823 -0.025 0.000 0.646 109 V HN 0.507 nan 8.190 nan 0.000 0.447 110 A N -0.056 122.743 122.820 -0.035 0.000 1.908 110 A HA -0.281 4.039 4.320 0.001 0.000 0.218 110 A C 1.987 179.545 177.584 -0.043 0.000 1.181 110 A CA 2.166 54.180 52.037 -0.038 0.000 0.627 110 A CB -0.680 18.311 19.000 -0.015 0.000 0.818 110 A HN 0.553 nan 8.150 nan 0.000 0.445 111 D N -0.294 120.085 120.400 -0.035 0.000 2.144 111 D HA -0.107 4.534 4.640 0.001 0.000 0.199 111 D C 1.938 178.205 176.300 -0.055 0.000 0.984 111 D CA 1.300 55.278 54.000 -0.038 0.000 0.834 111 D CB -0.230 40.552 40.800 -0.030 0.000 0.955 111 D HN 0.528 nan 8.370 nan 0.000 0.465 112 K N 0.328 120.688 120.400 -0.066 0.000 2.057 112 K HA -0.040 4.281 4.320 0.001 0.000 0.206 112 K C 2.202 178.738 176.600 -0.107 0.000 1.050 112 K CA 0.472 56.705 56.287 -0.089 0.000 0.935 112 K CB -0.046 32.397 32.500 -0.094 0.000 0.715 112 K HN -0.007 nan 8.250 nan 0.000 0.439 113 V N 1.639 121.493 119.914 -0.100 0.000 2.287 113 V HA -0.277 3.844 4.120 0.001 0.000 0.248 113 V C 2.399 178.425 176.094 -0.113 0.000 1.053 113 V CA 2.133 64.361 62.300 -0.120 0.000 1.027 113 V CB -0.698 31.045 31.823 -0.133 0.000 0.646 113 V HN 0.361 nan 8.190 nan 0.000 0.447 114 A N -0.146 122.621 122.820 -0.089 0.000 1.898 114 A HA -0.079 4.241 4.320 0.001 0.000 0.216 114 A C 2.418 179.971 177.584 -0.051 0.000 1.181 114 A CA 2.000 53.996 52.037 -0.068 0.000 0.620 114 A CB -0.752 18.222 19.000 -0.044 0.000 0.819 114 A HN 0.568 nan 8.150 nan 0.000 0.442 115 A N -0.128 122.659 122.820 -0.055 0.000 1.902 115 A HA 0.173 4.493 4.320 0.001 0.000 0.217 115 A C 2.498 180.059 177.584 -0.038 0.000 1.181 115 A CA 2.060 54.071 52.037 -0.043 0.000 0.623 115 A CB -0.977 17.990 19.000 -0.055 0.000 0.818 115 A HN 1.005 nan 8.150 nan 0.000 0.443 116 A N -0.526 122.237 122.820 -0.094 0.000 1.877 116 A HA -0.001 4.320 4.320 0.001 0.000 0.216 116 A C 2.227 179.862 177.584 0.085 0.000 1.186 116 A CA 1.777 53.747 52.037 -0.112 0.000 0.620 116 A CB -1.022 17.794 19.000 -0.306 0.000 0.822 116 A HN 0.398 nan 8.150 nan 0.000 0.443 117 V N 0.027 119.942 119.914 0.000 0.000 2.332 117 V HA -0.281 3.839 4.120 0.001 0.000 0.248 117 V C 3.051 179.160 176.094 0.024 0.000 1.055 117 V CA 2.002 64.299 62.300 -0.004 0.000 1.038 117 V CB -1.280 30.498 31.823 -0.076 0.000 0.651 117 V HN 0.621 nan 8.190 nan 0.000 0.450 118 A N -0.984 121.848 122.820 0.019 0.000 1.978 118 A HA -0.222 4.099 4.320 0.001 0.000 0.220 118 A C 2.440 180.054 177.584 0.051 0.000 1.170 118 A CA 2.137 54.189 52.037 0.024 0.000 0.636 118 A CB -0.584 18.425 19.000 0.015 0.000 0.810 118 A HN 0.480 nan 8.150 nan 0.000 0.448 119 S N -1.889 113.878 115.700 0.111 0.000 2.603 119 S HA 0.326 4.796 4.470 0.001 0.000 0.220 119 S C 1.212 175.880 174.600 0.114 0.000 0.967 119 S CA 1.233 59.531 58.200 0.164 0.000 0.920 119 S CB -0.361 63.028 63.200 0.314 0.000 0.773 119 S HN 1.790 nan 8.310 nan 0.000 0.529 120 G N 0.290 109.135 108.800 0.074 0.000 2.134 120 G HA2 -0.194 3.766 3.960 0.001 0.000 0.209 120 G HA3 -0.194 3.766 3.960 0.001 0.000 0.209 120 G C -0.111 174.678 174.900 -0.186 0.000 0.993 120 G CA -0.268 44.789 45.100 -0.070 0.000 0.669 120 G HN 0.409 nan 8.290 nan 0.000 0.519 121 F N 0.571 120.455 119.950 -0.109 0.000 2.371 121 F HA 0.728 5.255 4.527 0.001 0.000 0.329 121 F C 1.139 176.766 175.800 -0.289 0.000 1.107 121 F CA -0.787 57.113 58.000 -0.166 0.000 1.137 121 F CB 0.842 39.773 39.000 -0.115 0.000 1.214 121 F HN -0.087 nan 8.300 nan 0.000 0.536 122 M N 2.726 122.122 119.600 -0.340 0.000 2.146 122 M HA 0.299 4.779 4.480 0.001 0.000 0.357 122 M C -0.829 175.251 176.300 -0.368 0.000 1.261 122 M CA -0.379 54.528 55.300 -0.656 0.000 1.106 122 M CB 0.925 32.447 32.600 -1.797 0.000 1.612 122 M HN 0.152 nan 8.290 nan 0.000 0.470 123 V N 5.602 125.376 119.914 -0.233 0.000 2.448 123 V HA 0.475 4.596 4.120 0.001 0.000 0.295 123 V C -0.006 176.075 176.094 -0.022 0.000 1.025 123 V CA -0.640 61.609 62.300 -0.085 0.000 0.859 123 V CB 1.976 33.732 31.823 -0.112 0.000 0.988 123 V HN 0.682 nan 8.190 nan 0.000 0.431 124 I N 4.518 125.140 120.570 0.087 0.000 2.307 124 I HA 0.592 4.763 4.170 0.001 0.000 0.289 124 I C 0.510 176.658 176.117 0.052 0.000 1.021 124 I CA -0.148 61.218 61.300 0.110 0.000 1.224 124 I CB 1.331 39.448 38.000 0.195 0.000 1.376 124 I HN 0.681 nan 8.210 nan 0.000 0.470 125 A N 6.321 129.151 122.820 0.016 0.000 2.276 125 A HA 0.559 4.879 4.320 0.001 0.000 0.316 125 A C -0.456 177.137 177.584 0.016 0.000 1.229 125 A CA -0.405 51.629 52.037 -0.006 0.000 0.851 125 A CB 0.516 19.483 19.000 -0.055 0.000 1.165 125 A HN 0.776 nan 8.150 nan 0.000 0.513 126 C N 3.293 122.605 119.300 0.021 0.000 2.388 126 C HA 0.708 5.169 4.460 0.001 0.000 0.362 126 C C 0.455 175.438 174.990 -0.011 0.000 1.266 126 C CA -0.345 58.679 59.018 0.010 0.000 2.028 126 C CB -1.011 26.742 27.740 0.022 0.000 2.440 126 C HN 0.756 nan 8.230 nan 0.000 0.547 127 I N 0.612 121.175 120.570 -0.011 0.000 3.074 127 I HA 1.027 5.198 4.170 0.001 0.000 0.310 127 I C -0.210 175.907 176.117 -0.000 0.000 1.153 127 I CA -0.473 60.834 61.300 0.012 0.000 0.993 127 I CB 2.337 40.364 38.000 0.044 0.000 1.237 127 I HN 0.823 nan 8.210 nan 0.000 0.443 128 G N 2.367 111.187 108.800 0.033 0.000 2.368 128 G HA2 0.325 4.285 3.960 0.001 0.000 0.303 128 G HA3 0.325 4.285 3.960 0.001 0.000 0.303 128 G C -1.882 173.036 174.900 0.030 0.000 1.590 128 G CA -0.639 44.444 45.100 -0.027 0.000 0.938 128 G HN 1.012 nan 8.290 nan 0.000 0.675 129 E N -0.001 120.259 120.200 0.100 0.000 2.232 129 E HA 0.705 5.055 4.350 0.001 0.000 0.265 129 E C 0.497 177.186 176.600 0.149 0.000 1.001 129 E CA -0.126 56.361 56.400 0.144 0.000 0.870 129 E CB 1.370 31.209 29.700 0.232 0.000 1.175 129 E HN 0.845 nan 8.360 nan 0.000 0.407 130 T N -0.862 113.788 114.554 0.162 0.000 2.788 130 T HA 0.145 4.495 4.350 0.001 0.000 0.280 130 T C 1.272 176.161 174.700 0.316 0.000 0.984 130 T CA -0.589 61.622 62.100 0.185 0.000 0.972 130 T CB 0.682 69.607 68.868 0.096 0.000 1.039 130 T HN 0.421 nan 8.240 nan 0.000 0.530 131 L N 0.430 121.823 121.223 0.283 0.000 2.046 131 L HA -0.070 4.271 4.340 0.001 0.000 0.208 131 L C 2.833 179.728 176.870 0.042 0.000 1.077 131 L CA 1.793 56.719 54.840 0.144 0.000 0.747 131 L CB -1.121 40.982 42.059 0.074 0.000 0.896 131 L HN 0.858 nan 8.230 nan 0.000 0.432 132 Q N 0.007 119.834 119.800 0.045 0.000 2.096 132 Q HA -0.265 4.076 4.340 0.001 0.000 0.204 132 Q C 2.050 178.071 176.000 0.035 0.000 0.982 132 Q CA 2.332 58.148 55.803 0.022 0.000 0.850 132 Q CB -0.089 28.662 28.738 0.020 0.000 0.901 132 Q HN 0.712 nan 8.270 nan 0.000 0.422 133 E N -0.255 119.987 120.200 0.069 0.000 2.072 133 E HA -0.198 4.152 4.350 0.001 0.000 0.191 133 E C 2.104 178.754 176.600 0.083 0.000 0.985 133 E CA 1.077 57.524 56.400 0.079 0.000 0.801 133 E CB -0.123 29.639 29.700 0.103 0.000 0.750 133 E HN 0.118 nan 8.360 nan 0.000 0.452 134 R N 1.774 122.339 120.500 0.109 0.000 2.073 134 R HA -0.156 4.185 4.340 0.001 0.000 0.234 134 R C 1.647 177.939 176.300 -0.014 0.000 1.134 134 R CA 1.820 57.964 56.100 0.073 0.000 0.952 134 R CB -0.225 30.091 30.300 0.028 0.000 0.850 134 R HN 0.143 nan 8.270 nan 0.000 0.433 135 E N -0.234 119.938 120.200 -0.047 0.000 2.347 135 E HA -0.064 4.287 4.350 0.001 0.000 0.196 135 E C 0.959 177.544 176.600 -0.025 0.000 1.008 135 E CA 1.191 57.556 56.400 -0.058 0.000 0.852 135 E CB 0.114 29.771 29.700 -0.072 0.000 0.783 135 E HN 0.528 nan 8.360 nan 0.000 0.505 136 S N -0.879 114.819 115.700 -0.003 0.000 2.597 136 S HA 0.281 4.752 4.470 0.001 0.000 0.224 136 S C 1.343 175.951 174.600 0.013 0.000 0.955 136 S CA 0.068 58.270 58.200 0.005 0.000 0.933 136 S CB 0.655 63.861 63.200 0.010 0.000 0.788 136 S HN 0.285 nan 8.310 nan 0.000 0.488 137 G N 2.033 110.843 108.800 0.017 0.000 2.160 137 G HA2 -0.274 3.686 3.960 0.001 0.000 0.251 137 G HA3 -0.274 3.686 3.960 0.001 0.000 0.251 137 G C 0.584 175.506 174.900 0.036 0.000 1.008 137 G CA 0.237 45.351 45.100 0.024 0.000 0.724 137 G HN 0.564 nan 8.290 nan 0.000 0.514 138 R N -0.496 120.032 120.500 0.046 0.000 2.432 138 R HA 0.182 4.523 4.340 0.001 0.000 0.260 138 R C 2.164 178.506 176.300 0.069 0.000 0.935 138 R CA 0.555 56.686 56.100 0.051 0.000 1.080 138 R CB 0.009 30.337 30.300 0.046 0.000 1.155 138 R HN 0.328 nan 8.270 nan 0.000 0.531 139 T N 1.414 116.023 114.554 0.092 0.000 2.635 139 T HA -0.242 4.109 4.350 0.001 0.000 0.267 139 T C 2.043 176.793 174.700 0.083 0.000 1.040 139 T CA 1.919 64.096 62.100 0.128 0.000 1.156 139 T CB -0.114 68.856 68.868 0.169 0.000 0.863 139 T HN 0.389 nan 8.240 nan 0.000 0.430 140 A N 0.930 123.782 122.820 0.054 0.000 1.858 140 A HA -0.055 4.266 4.320 0.001 0.000 0.216 140 A C 2.630 180.219 177.584 0.009 0.000 1.190 140 A CA 1.601 53.653 52.037 0.025 0.000 0.617 140 A CB -1.083 17.934 19.000 0.028 0.000 0.827 140 A HN 0.353 nan 8.150 nan 0.000 0.443 141 V N -0.270 119.656 119.914 0.020 0.000 2.332 141 V HA -0.243 3.877 4.120 0.001 0.000 0.248 141 V C 2.562 178.656 176.094 -0.001 0.000 1.055 141 V CA 1.996 64.301 62.300 0.010 0.000 1.038 141 V CB -0.911 30.925 31.823 0.021 0.000 0.651 141 V HN 0.367 nan 8.190 nan 0.000 0.450 142 V N 0.667 120.594 119.914 0.022 0.000 2.261 142 V HA -0.213 3.908 4.120 0.001 0.000 0.246 142 V C 2.568 178.664 176.094 0.002 0.000 1.047 142 V CA 2.268 64.583 62.300 0.025 0.000 1.015 142 V CB -0.557 31.303 31.823 0.061 0.000 0.642 142 V HN 0.568 nan 8.190 nan 0.000 0.446 143 V N -1.684 118.236 119.914 0.011 0.000 2.453 143 V HA -0.132 3.988 4.120 0.001 0.000 0.247 143 V C 2.164 178.177 176.094 -0.134 0.000 1.048 143 V CA 1.662 63.956 62.300 -0.010 0.000 1.049 143 V CB -0.817 31.033 31.823 0.045 0.000 0.672 143 V HN 0.447 nan 8.190 nan 0.000 0.457 144 L N 0.480 121.595 121.223 -0.180 0.000 2.141 144 L HA -0.081 4.260 4.340 0.001 0.000 0.209 144 L C 2.782 179.423 176.870 -0.381 0.000 1.094 144 L CA 1.865 56.471 54.840 -0.391 0.000 0.763 144 L CB -1.074 40.799 42.059 -0.311 0.000 0.908 144 L HN 0.351 nan 8.230 nan 0.000 0.437 145 T N -0.902 113.543 114.554 -0.181 0.000 2.777 145 T HA -0.185 4.166 4.350 0.001 0.000 0.266 145 T C 1.921 176.550 174.700 -0.119 0.000 1.040 145 T CA 1.155 63.186 62.100 -0.115 0.000 1.141 145 T CB -0.086 68.755 68.868 -0.044 0.000 0.868 145 T HN 0.362 nan 8.240 nan 0.000 0.444 146 Q N 0.157 119.892 119.800 -0.108 0.000 2.084 146 Q HA 0.046 4.387 4.340 0.001 0.000 0.202 146 Q C 2.319 178.252 176.000 -0.112 0.000 0.978 146 Q CA 1.143 56.900 55.803 -0.078 0.000 0.844 146 Q CB -0.234 28.478 28.738 -0.042 0.000 0.898 146 Q HN 0.474 nan 8.270 nan 0.000 0.426 147 I N 0.140 120.583 120.570 -0.211 0.000 2.353 147 I HA -0.204 3.966 4.170 0.001 0.000 0.248 147 I C 2.076 178.033 176.117 -0.268 0.000 1.119 147 I CA 0.771 61.931 61.300 -0.234 0.000 1.417 147 I CB -0.075 37.754 38.000 -0.285 0.000 1.078 147 I HN 0.151 nan 8.210 nan 0.000 0.421 148 A N 0.714 123.259 122.820 -0.458 0.000 1.940 148 A HA -0.200 4.120 4.320 0.001 0.000 0.219 148 A C 2.451 180.077 177.584 0.071 0.000 1.176 148 A CA 1.763 53.729 52.037 -0.118 0.000 0.631 148 A CB -0.949 18.032 19.000 -0.032 0.000 0.814 148 A HN 0.548 nan 8.150 nan 0.000 0.446 149 A N 0.018 122.840 122.820 0.003 0.000 1.902 149 A HA -0.060 4.261 4.320 0.001 0.000 0.217 149 A C 2.007 179.617 177.584 0.043 0.000 1.181 149 A CA 1.604 53.658 52.037 0.028 0.000 0.623 149 A CB -0.466 18.535 19.000 0.001 0.000 0.818 149 A HN 0.407 nan 8.150 nan 0.000 0.443 150 I N 0.097 120.685 120.570 0.029 0.000 2.142 150 I HA -0.243 3.928 4.170 0.001 0.000 0.240 150 I C 2.958 179.131 176.117 0.092 0.000 1.078 150 I CA 1.535 62.843 61.300 0.014 0.000 1.343 150 I CB -1.697 36.281 38.000 -0.037 0.000 1.046 150 I HN 0.359 nan 8.210 nan 0.000 0.405 151 A N 0.531 123.515 122.820 0.273 0.000 1.978 151 A HA -0.254 4.067 4.320 0.001 0.000 0.220 151 A C 2.407 180.176 177.584 0.308 0.000 1.170 151 A CA 1.822 54.153 52.037 0.490 0.000 0.636 151 A CB -0.667 18.817 19.000 0.807 0.000 0.810 151 A HN 0.437 nan 8.150 nan 0.000 0.448 152 K N -0.532 119.998 120.400 0.217 0.000 2.280 152 K HA -0.130 4.191 4.320 0.001 0.000 0.202 152 K C 0.922 177.585 176.600 0.105 0.000 1.047 152 K CA 1.266 57.643 56.287 0.149 0.000 0.942 152 K CB 0.025 32.593 32.500 0.114 0.000 0.739 152 K HN 0.220 nan 8.250 nan 0.000 0.457 153 K N 0.300 120.751 120.400 0.084 0.000 2.358 153 K HA 0.205 4.525 4.320 0.001 0.000 0.197 153 K C 0.180 176.801 176.600 0.035 0.000 1.025 153 K CA 0.102 56.415 56.287 0.043 0.000 1.104 153 K CB 0.561 33.068 32.500 0.012 0.000 0.855 153 K HN 0.155 nan 8.250 nan 0.000 0.531 154 L N 0.659 121.926 121.223 0.073 0.000 2.303 154 L HA 0.419 4.760 4.340 0.001 0.000 0.266 154 L C 0.118 177.076 176.870 0.147 0.000 1.011 154 L CA -0.959 53.922 54.840 0.067 0.000 0.818 154 L CB 1.619 43.673 42.059 -0.009 0.000 1.326 154 L HN -0.205 nan 8.230 nan 0.000 0.435 155 K N 0.188 120.668 120.400 0.133 0.000 2.185 155 K HA 0.275 4.596 4.320 0.001 0.000 0.240 155 K C 0.418 177.174 176.600 0.260 0.000 0.983 155 K CA -0.795 55.585 56.287 0.156 0.000 0.873 155 K CB 2.204 34.759 32.500 0.091 0.000 1.118 155 K HN 0.405 nan 8.250 nan 0.000 0.441 156 K N 1.241 121.761 120.400 0.201 0.000 2.044 156 K HA -0.242 4.079 4.320 0.001 0.000 0.210 156 K C 1.765 178.516 176.600 0.252 0.000 1.049 156 K CA 2.027 58.436 56.287 0.203 0.000 0.927 156 K CB -0.249 32.285 32.500 0.057 0.000 0.713 156 K HN 0.693 nan 8.250 nan 0.000 0.443 157 A N 1.294 124.205 122.820 0.152 0.000 2.076 157 A HA -0.178 4.142 4.320 0.001 0.000 0.220 157 A C 1.463 179.121 177.584 0.122 0.000 1.160 157 A CA 1.940 54.047 52.037 0.117 0.000 0.653 157 A CB -0.452 18.588 19.000 0.066 0.000 0.801 157 A HN 0.461 nan 8.150 nan 0.000 0.455 158 D N -1.232 119.244 120.400 0.126 0.000 2.264 158 D HA -0.140 4.501 4.640 0.001 0.000 0.208 158 D C 1.322 177.606 176.300 -0.027 0.000 0.966 158 D CA 0.720 54.728 54.000 0.013 0.000 0.864 158 D CB -0.364 40.397 40.800 -0.065 0.000 0.933 158 D HN 0.750 nan 8.370 nan 0.000 0.499 159 W N 1.818 123.122 121.300 0.006 0.000 2.421 159 W HA 0.008 4.667 4.660 -0.002 0.000 0.270 159 W C 2.423 178.941 176.519 -0.001 0.000 1.233 159 W CA 0.805 58.156 57.345 0.011 0.000 1.226 159 W CB -0.480 28.995 29.460 0.024 0.000 1.121 159 W HN -0.064 nan 8.180 nan 0.000 0.579 160 A N 0.136 123.052 122.820 0.160 0.000 2.076 160 A HA -0.170 4.151 4.320 0.001 0.000 0.220 160 A C 1.798 179.380 177.584 -0.003 0.000 1.160 160 A CA 1.411 53.493 52.037 0.075 0.000 0.653 160 A CB -0.291 18.739 19.000 0.050 0.000 0.801 160 A HN 0.037 nan 8.150 nan 0.000 0.455 161 K N -0.762 119.606 120.400 -0.053 0.000 2.387 161 K HA 0.337 4.658 4.320 0.001 0.000 0.203 161 K C -0.442 176.048 176.600 -0.183 0.000 1.030 161 K CA 0.076 56.278 56.287 -0.143 0.000 1.099 161 K CB 0.476 32.895 32.500 -0.136 0.000 0.863 161 K HN 0.244 nan 8.250 nan 0.000 0.529 162 V N 1.420 121.249 119.914 -0.140 0.000 2.513 162 V HA 0.419 4.539 4.120 0.001 0.000 0.299 162 V C -0.230 175.843 176.094 -0.034 0.000 1.035 162 V CA -0.955 61.242 62.300 -0.171 0.000 0.889 162 V CB 2.329 33.908 31.823 -0.408 0.000 0.988 162 V HN -0.223 nan 8.190 nan 0.000 0.440 163 V N 5.209 125.117 119.914 -0.011 0.000 2.656 163 V HA 0.526 4.646 4.120 0.001 0.000 0.307 163 V C -0.568 175.567 176.094 0.068 0.000 1.051 163 V CA -0.610 61.738 62.300 0.080 0.000 0.893 163 V CB 2.121 34.035 31.823 0.151 0.000 0.999 163 V HN 0.576 nan 8.190 nan 0.000 0.426 164 I N 3.440 124.065 120.570 0.090 0.000 2.359 164 I HA 0.648 4.818 4.170 0.001 0.000 0.294 164 I C 0.426 176.578 176.117 0.058 0.000 0.987 164 I CA -0.356 60.984 61.300 0.068 0.000 1.225 164 I CB 1.617 39.668 38.000 0.084 0.000 1.366 164 I HN 0.730 nan 8.210 nan 0.000 0.466 165 A N 6.869 129.721 122.820 0.053 0.000 2.287 165 A HA 0.421 4.742 4.320 0.001 0.000 0.317 165 A C -1.139 176.464 177.584 0.032 0.000 1.220 165 A CA -0.475 51.591 52.037 0.048 0.000 0.835 165 A CB 0.417 19.448 19.000 0.053 0.000 1.180 165 A HN 0.566 nan 8.150 nan 0.000 0.500 166 Y N 2.010 122.255 120.300 -0.092 0.000 2.425 166 Y HA 0.498 5.049 4.550 0.001 0.000 0.347 166 Y C 0.077 175.907 175.900 -0.116 0.000 0.976 166 Y CA -0.390 57.662 58.100 -0.080 0.000 1.190 166 Y CB 0.785 39.195 38.460 -0.083 0.000 1.136 166 Y HN 0.699 nan 8.280 nan 0.000 0.517 167 E N 9.426 129.156 120.200 -0.785 0.000 2.460 167 E HA 0.366 4.716 4.350 0.001 0.000 0.249 167 E C -2.910 173.187 176.600 -0.837 0.000 0.962 167 E CA -2.674 53.251 56.400 -0.791 0.000 0.787 167 E CB 1.059 30.482 29.700 -0.463 0.000 1.341 167 E HN 0.363 nan 8.360 nan 0.000 0.407 168 P HA -0.041 nan 4.420 nan 0.000 0.267 168 P C 0.998 177.819 177.300 -0.797 0.000 1.205 168 P CA -0.083 62.438 63.100 -0.965 0.000 0.765 168 P CB 1.403 32.198 31.700 -1.509 0.000 0.828 169 V N 3.918 123.567 119.914 -0.441 0.000 2.469 169 V HA -0.199 3.922 4.120 0.001 0.000 0.251 169 V C 2.123 178.126 176.094 -0.153 0.000 1.064 169 V CA 1.772 63.936 62.300 -0.227 0.000 1.066 169 V CB -1.397 30.382 31.823 -0.073 0.000 0.667 169 V HN 0.715 nan 8.190 nan 0.000 0.461 170 W N 0.525 121.802 121.300 -0.038 0.000 2.611 170 W HA 0.124 4.785 4.660 0.001 0.000 0.251 170 W C 1.764 178.282 176.519 -0.001 0.000 1.265 170 W CA 0.761 58.093 57.345 -0.021 0.000 1.295 170 W CB -0.678 28.782 29.460 -0.001 0.000 1.129 170 W HN 0.320 nan 8.180 nan 0.000 0.630 171 A N 0.825 123.494 122.820 -0.252 0.000 2.303 171 A HA 0.264 4.584 4.320 0.001 0.000 0.217 171 A C 0.779 178.305 177.584 -0.096 0.000 1.205 171 A CA -0.247 51.703 52.037 -0.145 0.000 0.875 171 A CB -0.448 18.314 19.000 -0.395 0.000 0.910 171 A HN 0.185 nan 8.150 nan 0.000 0.501 172 I N 0.767 121.267 120.570 -0.117 0.000 2.347 172 I HA 0.339 4.509 4.170 0.001 0.000 0.294 172 I C 1.458 177.571 176.117 -0.007 0.000 1.090 172 I CA 0.736 61.996 61.300 -0.067 0.000 1.314 172 I CB 0.355 38.307 38.000 -0.080 0.000 1.423 172 I HN 0.404 nan 8.210 nan 0.000 0.503 173 G N 4.201 113.006 108.800 0.009 0.000 2.184 173 G HA2 -0.346 3.614 3.960 0.001 0.000 0.264 173 G HA3 -0.346 3.614 3.960 0.001 0.000 0.264 173 G C 0.830 175.744 174.900 0.024 0.000 0.975 173 G CA 0.801 45.912 45.100 0.017 0.000 0.642 173 G HN 0.669 nan 8.290 nan 0.000 0.536 174 T N -2.749 111.829 114.554 0.039 0.000 3.060 174 T HA 0.445 4.796 4.350 0.001 0.000 0.249 174 T C 2.484 177.222 174.700 0.064 0.000 1.079 174 T CA 1.568 63.701 62.100 0.055 0.000 1.013 174 T CB 0.457 69.379 68.868 0.090 0.000 0.975 174 T HN 2.111 nan 8.240 nan 0.000 0.518 175 G N 1.635 110.474 108.800 0.065 0.000 2.212 175 G HA2 -0.330 3.631 3.960 0.001 0.000 0.266 175 G HA3 -0.330 3.631 3.960 0.001 0.000 0.266 175 G C 0.237 175.201 174.900 0.105 0.000 0.978 175 G CA 0.414 45.557 45.100 0.071 0.000 0.632 175 G HN 0.725 nan 8.290 nan 0.000 0.537 176 K N 1.208 121.698 120.400 0.150 0.000 2.187 176 K HA 0.569 4.889 4.320 0.001 0.000 0.242 176 K C 0.637 177.421 176.600 0.306 0.000 1.179 176 K CA -0.275 56.150 56.287 0.231 0.000 1.097 176 K CB 0.433 33.115 32.500 0.302 0.000 1.634 176 K HN 0.302 nan 8.250 nan 0.000 0.335 177 V N 2.924 122.975 119.914 0.228 0.000 2.811 177 V HA 0.346 4.467 4.120 0.001 0.000 0.302 177 V C 0.109 176.385 176.094 0.304 0.000 1.063 177 V CA -0.199 62.246 62.300 0.242 0.000 1.088 177 V CB 0.665 32.585 31.823 0.162 0.000 0.982 177 V HN 0.835 nan 8.190 nan 0.000 0.485 178 A N 4.917 127.908 122.820 0.284 0.000 2.531 178 A HA 0.433 4.754 4.320 0.001 0.000 0.236 178 A C 0.753 178.378 177.584 0.069 0.000 1.062 178 A CA 0.486 52.687 52.037 0.273 0.000 0.760 178 A CB -0.212 18.879 19.000 0.152 0.000 0.995 178 A HN 1.365 nan 8.150 nan 0.000 0.501 179 T N 0.708 115.330 114.554 0.113 0.000 2.802 179 T HA 0.286 4.636 4.350 0.001 0.000 0.305 179 T C -1.790 172.891 174.700 -0.033 0.000 1.053 179 T CA -0.751 61.368 62.100 0.032 0.000 1.058 179 T CB 0.279 69.173 68.868 0.043 0.000 0.988 179 T HN 0.368 nan 8.240 nan 0.000 0.539 180 P HA -0.128 nan 4.420 nan 0.000 0.216 180 P C 1.790 179.058 177.300 -0.054 0.000 1.150 180 P CA 1.095 64.154 63.100 -0.068 0.000 0.837 180 P CB 0.022 31.698 31.700 -0.039 0.000 0.786 181 Q N -0.296 119.493 119.800 -0.018 0.000 2.084 181 Q HA -0.240 4.101 4.340 0.001 0.000 0.202 181 Q C 2.186 178.198 176.000 0.019 0.000 0.978 181 Q CA 1.562 57.362 55.803 -0.004 0.000 0.844 181 Q CB -0.300 28.442 28.738 0.006 0.000 0.898 181 Q HN 0.308 nan 8.270 nan 0.000 0.426 182 Q N -0.299 119.534 119.800 0.055 0.000 2.079 182 Q HA -0.128 4.213 4.340 0.001 0.000 0.200 182 Q C 2.103 178.180 176.000 0.128 0.000 0.974 182 Q CA 1.302 57.183 55.803 0.130 0.000 0.840 182 Q CB -0.166 28.721 28.738 0.248 0.000 0.898 182 Q HN 0.468 nan 8.270 nan 0.000 0.430 183 A N 0.954 123.798 122.820 0.041 0.000 1.858 183 A HA -0.291 4.030 4.320 0.001 0.000 0.216 183 A C 2.089 179.610 177.584 -0.105 0.000 1.190 183 A CA 1.802 53.827 52.037 -0.019 0.000 0.617 183 A CB -0.690 18.112 19.000 -0.330 0.000 0.827 183 A HN 0.287 nan 8.150 nan 0.000 0.443 184 Q N 0.237 119.961 119.800 -0.127 0.000 2.096 184 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 184 Q C 1.947 177.936 176.000 -0.019 0.000 0.982 184 Q CA 2.519 58.264 55.803 -0.096 0.000 0.850 184 Q CB -0.468 28.224 28.738 -0.078 0.000 0.901 184 Q HN 0.774 nan 8.270 nan 0.000 0.422 185 E N -1.026 119.174 120.200 -0.001 0.000 2.077 185 E HA -0.212 4.138 4.350 0.001 0.000 0.193 185 E C 1.721 178.317 176.600 -0.007 0.000 0.989 185 E CA 1.175 57.581 56.400 0.010 0.000 0.800 185 E CB -0.278 29.437 29.700 0.024 0.000 0.746 185 E HN 0.452 nan 8.360 nan 0.000 0.452 186 A N 0.795 123.591 122.820 -0.038 0.000 1.873 186 A HA -0.171 4.150 4.320 0.001 0.000 0.215 186 A C 1.948 179.443 177.584 -0.148 0.000 1.186 186 A CA 1.524 53.428 52.037 -0.222 0.000 0.616 186 A CB -0.933 17.676 19.000 -0.651 0.000 0.823 186 A HN 0.429 nan 8.150 nan 0.000 0.442 187 H N -0.697 118.261 119.070 -0.186 0.000 2.353 187 H HA -0.076 4.481 4.556 0.001 0.000 0.300 187 H C 2.545 177.848 175.328 -0.042 0.000 1.090 187 H CA 0.906 56.907 56.048 -0.078 0.000 1.327 187 H CB -0.008 29.749 29.762 -0.008 0.000 1.383 187 H HN 0.566 nan 8.280 nan 0.000 0.508 188 A N 1.263 124.136 122.820 0.089 0.000 1.902 188 A HA -0.147 4.173 4.320 0.001 0.000 0.217 188 A C 2.415 180.022 177.584 0.039 0.000 1.181 188 A CA 1.173 53.239 52.037 0.048 0.000 0.623 188 A CB -0.682 18.333 19.000 0.026 0.000 0.818 188 A HN 0.303 nan 8.150 nan 0.000 0.443 189 L N 0.005 121.241 121.223 0.022 0.000 2.017 189 L HA -0.143 4.197 4.340 0.001 0.000 0.208 189 L C 2.278 179.186 176.870 0.062 0.000 1.073 189 L CA 1.890 56.749 54.840 0.031 0.000 0.745 189 L CB -0.365 41.693 42.059 -0.001 0.000 0.894 189 L HN 0.444 nan 8.230 nan 0.000 0.432 190 I N -0.684 119.897 120.570 0.018 0.000 2.163 190 I HA -0.343 3.828 4.170 0.001 0.000 0.243 190 I C 2.772 178.969 176.117 0.133 0.000 1.085 190 I CA 1.731 63.060 61.300 0.050 0.000 1.347 190 I CB -0.426 37.555 38.000 -0.033 0.000 1.044 190 I HN 0.285 nan 8.210 nan 0.000 0.408 191 R N 0.321 120.872 120.500 0.085 0.000 2.081 191 R HA -0.182 4.158 4.340 0.001 0.000 0.235 191 R C 2.557 178.895 176.300 0.062 0.000 1.131 191 R CA 1.737 57.881 56.100 0.072 0.000 0.960 191 R CB -0.224 30.108 30.300 0.052 0.000 0.856 191 R HN 0.226 nan 8.270 nan 0.000 0.436 192 S N -0.377 115.365 115.700 0.070 0.000 2.370 192 S HA -0.206 4.264 4.470 0.001 0.000 0.226 192 S C 1.513 176.150 174.600 0.061 0.000 1.033 192 S CA 1.453 59.683 58.200 0.049 0.000 1.011 192 S CB -0.368 62.864 63.200 0.053 0.000 0.852 192 S HN 0.611 nan 8.310 nan 0.000 0.457 193 W N 1.621 122.893 121.300 -0.046 0.000 2.355 193 W HA -0.118 4.544 4.660 0.003 0.000 0.309 193 W C 2.014 178.476 176.519 -0.096 0.000 1.206 193 W CA 1.591 58.906 57.345 -0.051 0.000 1.284 193 W CB -0.631 28.814 29.460 -0.026 0.000 1.145 193 W HN 0.089 nan 8.180 nan 0.000 0.502 194 V N 0.117 120.120 119.914 0.148 0.000 2.287 194 V HA -0.352 3.769 4.120 0.001 0.000 0.248 194 V C 2.480 178.377 176.094 -0.328 0.000 1.053 194 V CA 2.199 64.404 62.300 -0.158 0.000 1.027 194 V CB -1.527 30.241 31.823 -0.093 0.000 0.646 194 V HN 0.350 nan 8.190 nan 0.000 0.447 195 S N -0.289 115.294 115.700 -0.195 0.000 2.359 195 S HA -0.223 4.248 4.470 0.001 0.000 0.224 195 S C 2.188 176.644 174.600 -0.240 0.000 1.035 195 S CA 2.271 60.360 58.200 -0.186 0.000 1.018 195 S CB -0.295 62.842 63.200 -0.106 0.000 0.876 195 S HN 0.626 nan 8.310 nan 0.000 0.448 196 S N 0.522 116.055 115.700 -0.279 0.000 2.406 196 S HA 0.110 4.580 4.470 0.001 0.000 0.228 196 S C 1.871 176.231 174.600 -0.401 0.000 1.020 196 S CA 0.665 58.689 58.200 -0.293 0.000 0.965 196 S CB -0.092 62.953 63.200 -0.258 0.000 0.798 196 S HN 0.380 nan 8.310 nan 0.000 0.488 197 K N 0.514 120.529 120.400 -0.642 0.000 2.276 197 K HA 0.292 4.612 4.320 0.001 0.000 0.198 197 K C 1.559 177.848 176.600 -0.518 0.000 1.052 197 K CA 0.514 56.377 56.287 -0.707 0.000 0.984 197 K CB -0.035 31.647 32.500 -1.362 0.000 0.836 197 K HN 0.319 nan 8.250 nan 0.000 0.490 198 I N -1.028 119.215 120.570 -0.543 0.000 3.194 198 I HA 0.218 4.388 4.170 0.001 0.000 0.271 198 I C 0.927 176.840 176.117 -0.339 0.000 1.150 198 I CA 0.504 61.517 61.300 -0.478 0.000 1.440 198 I CB -0.456 37.056 38.000 -0.813 0.000 1.276 198 I HN 0.076 nan 8.210 nan 0.000 0.457 199 G N 0.009 108.620 108.800 -0.315 0.000 2.329 199 G HA2 0.329 4.290 3.960 0.001 0.000 0.308 199 G HA3 0.329 4.290 3.960 0.001 0.000 0.308 199 G C 0.265 175.061 174.900 -0.173 0.000 1.587 199 G CA -0.165 44.810 45.100 -0.208 0.000 0.978 199 G HN 0.185 nan 8.290 nan 0.000 0.685 200 A N 0.511 123.257 122.820 -0.123 0.000 1.930 200 A HA 0.069 4.389 4.320 0.001 0.000 0.217 200 A C 2.143 179.685 177.584 -0.070 0.000 1.175 200 A CA 2.594 54.576 52.037 -0.091 0.000 0.627 200 A CB -0.562 18.397 19.000 -0.069 0.000 0.815 200 A HN 1.080 nan 8.150 nan 0.000 0.443 201 D N 0.326 120.688 120.400 -0.064 0.000 2.104 201 D HA -0.155 4.486 4.640 0.001 0.000 0.194 201 D C 1.711 177.989 176.300 -0.036 0.000 0.994 201 D CA 1.661 55.636 54.000 -0.041 0.000 0.830 201 D CB -1.213 39.568 40.800 -0.032 0.000 0.959 201 D HN 0.212 nan 8.370 nan 0.000 0.452 202 V N 1.175 121.047 119.914 -0.070 0.000 2.295 202 V HA -0.215 3.905 4.120 0.001 0.000 0.246 202 V C 2.774 178.838 176.094 -0.051 0.000 1.049 202 V CA 2.022 64.282 62.300 -0.067 0.000 1.024 202 V CB -1.019 30.684 31.823 -0.200 0.000 0.648 202 V HN 0.424 nan 8.190 nan 0.000 0.447 203 A N 0.335 123.100 122.820 -0.092 0.000 1.933 203 A HA -0.081 4.240 4.320 0.001 0.000 0.218 203 A C 2.383 179.964 177.584 -0.004 0.000 1.175 203 A CA 1.844 53.849 52.037 -0.053 0.000 0.628 203 A CB -1.096 17.860 19.000 -0.073 0.000 0.814 203 A HN 0.546 nan 8.150 nan 0.000 0.444 204 G N -0.689 108.107 108.800 -0.008 0.000 2.443 204 G HA2 -0.122 3.839 3.960 0.001 0.000 0.219 204 G HA3 -0.122 3.839 3.960 0.001 0.000 0.219 204 G C 1.330 176.248 174.900 0.029 0.000 1.131 204 G CA 0.888 45.993 45.100 0.008 0.000 0.775 204 G HN 0.667 nan 8.290 nan 0.000 0.547 205 E N -0.806 119.418 120.200 0.040 0.000 2.452 205 E HA 0.153 4.504 4.350 0.001 0.000 0.197 205 E C 0.267 176.920 176.600 0.089 0.000 1.022 205 E CA -0.611 55.825 56.400 0.061 0.000 0.890 205 E CB 0.353 30.089 29.700 0.061 0.000 0.918 205 E HN 0.294 nan 8.360 nan 0.000 0.496 206 L N 2.113 123.397 121.223 0.101 0.000 2.462 206 L HA 0.105 4.446 4.340 0.001 0.000 0.272 206 L C -0.307 176.638 176.870 0.125 0.000 1.166 206 L CA -0.002 54.926 54.840 0.146 0.000 0.880 206 L CB 0.385 42.551 42.059 0.179 0.000 1.142 206 L HN -0.257 nan 8.230 nan 0.000 0.473 207 R N 5.675 126.256 120.500 0.135 0.000 2.267 207 R HA 0.493 4.834 4.340 0.001 0.000 0.319 207 R C -0.815 175.555 176.300 0.117 0.000 1.067 207 R CA 0.176 56.351 56.100 0.126 0.000 0.936 207 R CB 0.338 30.724 30.300 0.143 0.000 1.006 207 R HN 0.631 nan 8.270 nan 0.000 0.452 208 I N 5.391 126.022 120.570 0.101 0.000 2.382 208 I HA 0.265 4.436 4.170 0.001 0.000 0.285 208 I C -0.399 175.790 176.117 0.121 0.000 1.007 208 I CA -0.503 60.818 61.300 0.035 0.000 1.142 208 I CB 0.857 38.807 38.000 -0.084 0.000 1.289 208 I HN 0.280 nan 8.210 nan 0.000 0.453 209 L N 5.671 126.964 121.223 0.117 0.000 2.360 209 L HA 0.438 4.779 4.340 0.001 0.000 0.271 209 L C -0.668 176.401 176.870 0.330 0.000 1.057 209 L CA -0.894 54.056 54.840 0.184 0.000 0.803 209 L CB 1.011 43.147 42.059 0.128 0.000 1.207 209 L HN 0.452 nan 8.230 nan 0.000 0.445 210 Y N 0.641 121.127 120.300 0.311 0.000 2.342 210 Y HA 0.699 5.250 4.550 0.000 0.000 0.334 210 Y C 0.071 176.174 175.900 0.338 0.000 1.067 210 Y CA -0.530 57.819 58.100 0.415 0.000 1.128 210 Y CB 1.834 40.535 38.460 0.401 0.000 1.200 210 Y HN 0.548 nan 8.280 nan 0.000 0.464 211 G N 1.508 109.730 108.800 -0.964 0.000 2.619 211 G HA2 0.565 4.526 3.960 0.001 0.000 0.296 211 G HA3 0.565 4.526 3.960 0.001 0.000 0.296 211 G C -0.784 173.532 174.900 -0.974 0.000 1.334 211 G CA -0.728 43.967 45.100 -0.674 0.000 0.934 211 G HN 1.435 nan 8.290 nan 0.000 0.476 212 G N -0.551 108.000 108.800 -0.415 0.000 2.881 212 G HA2 0.396 4.356 3.960 0.001 0.000 0.597 212 G HA3 0.396 4.356 3.960 0.001 0.000 0.597 212 G C 0.344 175.254 174.900 0.018 0.000 1.188 212 G CA 0.227 45.188 45.100 -0.232 0.000 1.218 212 G HN 1.890 nan 8.290 nan 0.000 0.544 213 S N -1.860 113.860 115.700 0.033 0.000 3.635 213 S HA -0.220 4.251 4.470 0.001 0.000 0.328 213 S C 0.952 175.613 174.600 0.102 0.000 1.135 213 S CA 0.806 59.051 58.200 0.075 0.000 0.942 213 S CB -1.425 61.830 63.200 0.092 0.000 0.930 213 S HN 1.808 nan 8.310 nan 0.000 0.512 214 V N 3.127 123.100 119.914 0.098 0.000 2.637 214 V HA 0.372 4.492 4.120 0.001 0.000 0.296 214 V C 0.736 176.815 176.094 -0.025 0.000 1.046 214 V CA 0.154 62.474 62.300 0.034 0.000 1.066 214 V CB 0.948 32.758 31.823 -0.023 0.000 0.968 214 V HN 0.733 nan 8.190 nan 0.000 0.483 215 N N 2.491 121.150 118.700 -0.068 0.000 2.831 215 N HA 0.404 5.145 4.740 0.001 0.000 0.276 215 N C 0.959 176.409 175.510 -0.099 0.000 1.416 215 N CA -0.322 52.696 53.050 -0.053 0.000 0.799 215 N CB 1.919 40.399 38.487 -0.012 0.000 1.554 215 N HN 0.467 nan 8.380 nan 0.000 0.541 216 G N 0.252 109.014 108.800 -0.063 0.000 2.450 216 G HA2 -0.246 3.714 3.960 0.001 0.000 0.220 216 G HA3 -0.246 3.714 3.960 0.001 0.000 0.220 216 G C 1.202 176.063 174.900 -0.065 0.000 1.130 216 G CA 0.821 45.878 45.100 -0.072 0.000 0.760 216 G HN 0.586 nan 8.290 nan 0.000 0.557 217 K N 0.963 121.337 120.400 -0.043 0.000 1.991 217 K HA -0.076 4.245 4.320 0.001 0.000 0.207 217 K C 2.319 178.899 176.600 -0.033 0.000 1.045 217 K CA 1.399 57.669 56.287 -0.028 0.000 0.937 217 K CB -0.249 32.244 32.500 -0.013 0.000 0.720 217 K HN 0.437 nan 8.250 nan 0.000 0.438 218 N N 1.034 119.709 118.700 -0.041 0.000 2.494 218 N HA -0.051 4.689 4.740 0.001 0.000 0.182 218 N C 1.450 176.924 175.510 -0.059 0.000 1.076 218 N CA 1.052 54.082 53.050 -0.033 0.000 0.908 218 N CB -0.149 38.329 38.487 -0.014 0.000 0.967 218 N HN 0.109 nan 8.380 nan 0.000 0.449 219 A N 0.990 123.719 122.820 -0.152 0.000 1.930 219 A HA -0.077 4.244 4.320 0.001 0.000 0.217 219 A C 2.299 179.922 177.584 0.064 0.000 1.175 219 A CA 1.076 52.939 52.037 -0.290 0.000 0.627 219 A CB -0.679 17.942 19.000 -0.632 0.000 0.815 219 A HN 0.349 nan 8.150 nan 0.000 0.443 220 R N -0.096 120.428 120.500 0.041 0.000 2.080 220 R HA -0.157 4.184 4.340 0.001 0.000 0.236 220 R C 2.278 178.664 176.300 0.143 0.000 1.137 220 R CA 2.397 58.558 56.100 0.102 0.000 0.943 220 R CB -0.595 29.729 30.300 0.040 0.000 0.846 220 R HN 0.627 nan 8.270 nan 0.000 0.431 221 T N -0.842 113.764 114.554 0.087 0.000 2.951 221 T HA -0.019 4.332 4.350 0.001 0.000 0.268 221 T C 2.044 176.792 174.700 0.079 0.000 1.073 221 T CA 0.740 62.880 62.100 0.067 0.000 1.134 221 T CB -0.204 68.681 68.868 0.028 0.000 0.884 221 T HN 0.164 nan 8.240 nan 0.000 0.479 222 L N -0.698 120.603 121.223 0.129 0.000 2.056 222 L HA 0.009 4.350 4.340 0.001 0.000 0.207 222 L C 2.565 179.546 176.870 0.185 0.000 1.078 222 L CA 1.468 56.392 54.840 0.141 0.000 0.749 222 L CB -0.620 41.593 42.059 0.256 0.000 0.901 222 L HN 0.187 nan 8.230 nan 0.000 0.433 223 Y N 0.779 121.237 120.300 0.263 0.000 2.333 223 Y HA -0.273 4.277 4.550 0.000 0.000 0.290 223 Y C 2.576 178.495 175.900 0.032 0.000 1.144 223 Y CA 1.419 59.593 58.100 0.123 0.000 1.228 223 Y CB -0.179 38.398 38.460 0.195 0.000 0.985 223 Y HN 0.230 nan 8.280 nan 0.000 0.542 224 Q N -0.188 119.633 119.800 0.036 0.000 2.364 224 Q HA -0.155 4.185 4.340 0.001 0.000 0.209 224 Q C 0.355 176.287 176.000 -0.112 0.000 0.977 224 Q CA 0.459 56.244 55.803 -0.030 0.000 0.885 224 Q CB -0.019 28.732 28.738 0.022 0.000 0.941 224 Q HN 0.379 nan 8.270 nan 0.000 0.464 225 Q N 0.225 119.940 119.800 -0.142 0.000 2.352 225 Q HA -0.005 4.336 4.340 0.001 0.000 0.260 225 Q C 0.645 176.537 176.000 -0.181 0.000 0.976 225 Q CA 0.348 56.064 55.803 -0.144 0.000 0.881 225 Q CB 0.610 29.256 28.738 -0.154 0.000 1.235 225 Q HN 0.232 nan 8.270 nan 0.000 0.419 226 R N 1.972 122.400 120.500 -0.120 0.000 2.117 226 R HA -0.163 4.178 4.340 0.001 0.000 0.243 226 R C -0.021 176.220 176.300 -0.098 0.000 1.143 226 R CA 1.683 57.723 56.100 -0.100 0.000 0.968 226 R CB 0.376 30.642 30.300 -0.056 0.000 0.863 226 R HN 0.575 nan 8.270 nan 0.000 0.444 227 D N 0.026 120.378 120.400 -0.080 0.000 2.402 227 D HA 0.094 4.734 4.640 0.001 0.000 0.216 227 D C -0.690 175.648 176.300 0.064 0.000 1.128 227 D CA 0.042 54.043 54.000 0.002 0.000 0.833 227 D CB 1.015 41.854 40.800 0.064 0.000 0.971 227 D HN -0.017 nan 8.370 nan 0.000 0.503 228 V N 1.475 121.314 119.914 -0.125 0.000 2.407 228 V HA 0.186 4.306 4.120 0.001 0.000 0.278 228 V C 0.548 176.511 176.094 -0.219 0.000 1.037 228 V CA -0.366 61.846 62.300 -0.147 0.000 0.900 228 V CB 1.375 33.007 31.823 -0.319 0.000 0.983 228 V HN 0.021 nan 8.190 nan 0.000 0.459 229 N N 3.206 121.894 118.700 -0.020 0.000 2.235 229 N HA 0.533 5.274 4.740 0.001 0.000 0.231 229 N C 0.382 175.983 175.510 0.150 0.000 1.177 229 N CA 0.330 53.420 53.050 0.068 0.000 0.874 229 N CB 1.222 39.767 38.487 0.097 0.000 1.097 229 N HN 0.930 nan 8.380 nan 0.000 0.518 230 G N 0.140 108.895 108.800 -0.076 0.000 2.320 230 G HA2 0.132 4.092 3.960 0.001 0.000 0.274 230 G HA3 0.132 4.092 3.960 0.001 0.000 0.274 230 G C -2.005 172.478 174.900 -0.695 0.000 1.324 230 G CA -0.990 43.904 45.100 -0.344 0.000 0.957 230 G HN 0.014 nan 8.290 nan 0.000 0.481 231 F N -0.884 119.190 119.950 0.208 0.000 2.613 231 F HA 0.749 5.277 4.527 0.002 0.000 0.310 231 F C -0.343 175.547 175.800 0.151 0.000 1.085 231 F CA -0.816 57.303 58.000 0.198 0.000 0.945 231 F CB 2.229 41.342 39.000 0.188 0.000 1.298 231 F HN 0.502 nan 8.300 nan 0.000 0.455 232 L N 2.581 123.990 121.223 0.309 0.000 2.298 232 L HA 0.923 5.263 4.340 0.001 0.000 0.284 232 L C -0.661 176.309 176.870 0.166 0.000 1.013 232 L CA -0.165 54.785 54.840 0.184 0.000 0.824 232 L CB 0.548 42.668 42.059 0.101 0.000 1.221 232 L HN 0.753 nan 8.230 nan 0.000 0.418 233 A N 3.136 126.051 122.820 0.159 0.000 2.552 233 A HA 0.901 5.222 4.320 0.001 0.000 0.288 233 A C -0.095 177.506 177.584 0.029 0.000 1.193 233 A CA -0.241 51.876 52.037 0.133 0.000 0.713 233 A CB 0.552 19.709 19.000 0.262 0.000 1.305 233 A HN 0.852 nan 8.150 nan 0.000 0.424 239 K N 1.733 122.249 120.400 0.193 0.000 2.548 239 K HA 0.727 5.048 4.320 0.001 0.000 0.282 239 K C -2.764 173.999 176.600 0.272 0.000 1.006 239 K CA -1.612 54.766 56.287 0.151 0.000 0.892 239 K CB 1.393 33.945 32.500 0.086 0.000 1.499 239 K HN -0.130 nan 8.250 nan 0.000 0.433 240 P HA -0.211 nan 4.420 nan 0.000 0.216 240 P C 0.967 178.405 177.300 0.231 0.000 1.150 240 P CA 1.411 64.631 63.100 0.199 0.000 0.843 240 P CB 0.175 31.931 31.700 0.093 0.000 0.787 241 E N -1.425 118.881 120.200 0.176 0.000 2.267 241 E HA -0.217 4.133 4.350 0.001 0.000 0.197 241 E C 1.611 178.313 176.600 0.170 0.000 0.998 241 E CA 0.501 56.982 56.400 0.134 0.000 0.830 241 E CB -0.786 28.969 29.700 0.092 0.000 0.751 241 E HN 0.089 nan 8.360 nan 0.000 0.491 242 F N 0.090 120.100 119.950 0.100 0.000 2.192 242 F HA -0.221 4.306 4.527 0.000 0.000 0.301 242 F C 1.816 177.608 175.800 -0.013 0.000 1.079 242 F CA 1.119 59.138 58.000 0.032 0.000 1.303 242 F CB -0.320 38.703 39.000 0.038 0.000 1.024 242 F HN -0.062 nan 8.300 nan 0.000 0.494 243 V N 0.230 120.175 119.914 0.053 0.000 2.332 243 V HA -0.318 3.802 4.120 0.001 0.000 0.248 243 V C 2.086 178.111 176.094 -0.116 0.000 1.055 243 V CA 2.318 64.589 62.300 -0.049 0.000 1.038 243 V CB -0.628 31.261 31.823 0.110 0.000 0.651 243 V HN 0.285 nan 8.190 nan 0.000 0.450 244 D N -0.376 119.985 120.400 -0.065 0.000 2.224 244 D HA -0.026 4.614 4.640 0.001 0.000 0.205 244 D C 2.074 178.293 176.300 -0.134 0.000 0.965 244 D CA 0.989 54.945 54.000 -0.074 0.000 0.852 244 D CB 0.014 40.793 40.800 -0.035 0.000 0.947 244 D HN 0.412 nan 8.370 nan 0.000 0.494 245 I N 0.841 121.295 120.570 -0.193 0.000 2.252 245 I HA -0.214 3.956 4.170 0.001 0.000 0.245 245 I C 2.404 178.369 176.117 -0.254 0.000 1.102 245 I CA 0.673 61.821 61.300 -0.253 0.000 1.385 245 I CB -0.150 37.714 38.000 -0.226 0.000 1.064 245 I HN -0.082 nan 8.210 nan 0.000 0.414 246 I N 0.904 121.207 120.570 -0.445 0.000 2.151 246 I HA -0.359 3.812 4.170 0.001 0.000 0.243 246 I C 2.610 178.657 176.117 -0.116 0.000 1.080 246 I CA 1.584 62.661 61.300 -0.372 0.000 1.339 246 I CB -0.446 37.248 38.000 -0.509 0.000 1.039 246 I HN 0.191 nan 8.210 nan 0.000 0.409 247 K N 1.174 121.515 120.400 -0.099 0.000 2.218 247 K HA -0.201 4.119 4.320 0.001 0.000 0.205 247 K C 1.992 178.530 176.600 -0.103 0.000 1.046 247 K CA 1.446 57.706 56.287 -0.044 0.000 0.933 247 K CB -0.092 32.380 32.500 -0.048 0.000 0.728 247 K HN 0.368 nan 8.250 nan 0.000 0.454 248 A N 0.475 123.239 122.820 -0.093 0.000 2.119 248 A HA -0.048 4.273 4.320 0.001 0.000 0.216 248 A C 1.413 178.887 177.584 -0.184 0.000 1.152 248 A CA 1.283 53.285 52.037 -0.059 0.000 0.708 248 A CB -0.502 18.502 19.000 0.007 0.000 0.805 248 A HN 0.474 nan 8.150 nan 0.000 0.460 249 T N -0.252 114.097 114.554 -0.341 0.000 3.624 249 T HA 0.384 4.734 4.350 0.001 0.000 0.231 249 T C 0.074 174.252 174.700 -0.870 0.000 0.865 249 T CA -0.085 61.454 62.100 -0.935 0.000 0.926 249 T CB -1.032 67.569 68.868 -0.444 0.000 1.189 249 T HN 0.732 nan 8.240 nan 0.000 0.640 250 Q N 0.000 119.423 119.800 -0.629 0.000 2.315 250 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 250 Q CA 0.000 55.631 55.803 -0.287 0.000 1.022 250 Q CB 0.000 28.412 28.738 -0.543 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481