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 2v0t_1_F DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWX XXXXXXLTPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE 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 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.201 58.200 0.001 0.000 1.107 2 S CB 0.000 63.205 63.200 0.009 0.000 0.593 3 K N 3.406 123.815 120.400 0.015 0.000 2.098 3 K HA 0.567 4.887 4.320 0.000 0.000 0.261 3 K C -2.026 174.604 176.600 0.050 0.000 0.987 3 K CA -1.850 54.450 56.287 0.022 0.000 0.916 3 K CB 0.581 33.090 32.500 0.015 0.000 1.039 3 K HN 0.501 nan 8.250 nan 0.000 0.455 4 P HA -0.053 nan 4.420 nan 0.000 0.274 4 P C -0.859 176.498 177.300 0.096 0.000 1.260 4 P CA -0.454 62.689 63.100 0.072 0.000 0.793 4 P CB 0.450 32.195 31.700 0.075 0.000 1.048 5 Q N 1.168 121.025 119.800 0.094 0.000 2.269 5 Q HA 0.022 4.362 4.340 0.000 0.000 0.300 5 Q C -1.860 174.209 176.000 0.115 0.000 1.070 5 Q CA -1.044 54.819 55.803 0.100 0.000 0.957 5 Q CB -0.015 28.776 28.738 0.087 0.000 1.131 5 Q HN 0.245 nan 8.270 nan 0.000 0.377 6 P HA 0.155 nan 4.420 nan 0.000 0.274 6 P C -0.717 176.608 177.300 0.041 0.000 1.231 6 P CA 0.240 63.409 63.100 0.114 0.000 0.790 6 P CB 0.729 32.481 31.700 0.087 0.000 0.951 7 I N 0.799 121.393 120.570 0.041 0.000 2.465 7 I HA 0.512 4.683 4.170 0.000 0.000 0.291 7 I C -0.114 176.003 176.117 0.000 0.000 1.014 7 I CA -0.996 60.304 61.300 -0.001 0.000 1.093 7 I CB 2.124 40.167 38.000 0.072 0.000 1.267 7 I HN 0.281 nan 8.210 nan 0.000 0.431 8 A N 5.243 128.023 122.820 -0.067 0.000 2.293 8 A HA 0.847 5.167 4.320 0.000 0.000 0.312 8 A C -0.414 177.232 177.584 0.104 0.000 1.309 8 A CA -0.461 51.581 52.037 0.008 0.000 0.839 8 A CB 0.764 19.630 19.000 -0.223 0.000 1.155 8 A HN 0.753 nan 8.150 nan 0.000 0.501 9 A N 2.050 124.997 122.820 0.212 0.000 2.318 9 A HA 0.766 5.086 4.320 0.000 0.000 0.324 9 A C 0.256 177.916 177.584 0.127 0.000 1.170 9 A CA 0.005 52.114 52.037 0.119 0.000 0.810 9 A CB 0.883 19.919 19.000 0.061 0.000 1.198 9 A HN 1.937 nan 8.150 nan 0.000 0.484 10 A N 2.896 125.602 122.820 -0.189 0.000 2.260 10 A HA 0.520 4.840 4.320 0.000 0.000 0.312 10 A C -0.028 177.351 177.584 -0.342 0.000 1.321 10 A CA -0.552 51.196 52.037 -0.482 0.000 0.928 10 A CB -0.238 18.162 19.000 -1.000 0.000 1.158 10 A HN 0.740 nan 8.150 nan 0.000 0.542 11 N N 3.114 121.753 118.700 -0.102 0.000 2.558 11 N HA 0.131 4.871 4.740 0.000 0.000 0.233 11 N C 0.161 175.735 175.510 0.106 0.000 1.038 11 N CA -0.670 52.361 53.050 -0.033 0.000 0.934 11 N CB 0.101 38.618 38.487 0.051 0.000 1.175 11 N HN 0.675 nan 8.380 nan 0.000 0.512 12 W N 3.522 124.789 121.300 -0.055 0.000 2.611 12 W HA 0.056 4.716 4.660 0.000 0.000 0.251 12 W C 1.060 177.556 176.519 -0.038 0.000 1.265 12 W CA -0.209 57.107 57.345 -0.047 0.000 1.295 12 W CB -0.598 28.837 29.460 -0.042 0.000 1.129 12 W HN 0.517 nan 8.180 nan 0.000 0.630 13 K N -1.018 119.465 120.400 0.138 0.000 2.086 13 K HA -0.360 3.960 4.320 0.000 0.000 0.169 13 K C 0.386 177.029 176.600 0.072 0.000 1.526 13 K CA 1.389 57.700 56.287 0.039 0.000 0.602 13 K CB -1.676 30.838 32.500 0.023 0.000 0.605 13 K HN 0.050 nan 8.250 nan 0.000 0.921 14 C N 3.597 122.933 119.300 0.060 0.000 2.484 14 C HA 0.290 4.750 4.460 0.000 0.000 0.494 14 C C -0.726 174.307 174.990 0.072 0.000 1.052 14 C CA -0.348 58.708 59.018 0.064 0.000 1.307 14 C CB -2.188 25.586 27.740 0.056 0.000 1.464 14 C HN 0.352 nan 8.230 nan 0.000 0.564 15 N N 1.527 120.282 118.700 0.092 0.000 2.329 15 N HA 0.696 5.436 4.740 0.000 0.000 0.282 15 N C -0.555 174.948 175.510 -0.012 0.000 1.198 15 N CA 0.286 53.352 53.050 0.027 0.000 0.790 15 N CB 2.181 40.656 38.487 -0.020 0.000 1.579 15 N HN 0.797 nan 8.380 nan 0.000 0.475 16 G N 0.176 108.925 108.800 -0.084 0.000 2.528 16 G HA2 0.038 3.999 3.960 0.000 0.000 0.681 16 G HA3 0.038 3.999 3.960 0.000 0.000 0.681 16 G C -0.951 173.857 174.900 -0.155 0.000 1.340 16 G CA -0.554 44.398 45.100 -0.246 0.000 0.855 16 G HN 0.702 nan 8.290 nan 0.000 0.649 17 S N 0.211 115.784 115.700 -0.212 0.000 2.664 17 S HA 0.628 5.099 4.470 0.000 0.000 0.304 17 S C 1.198 175.680 174.600 -0.196 0.000 1.099 17 S CA 0.013 58.147 58.200 -0.110 0.000 1.003 17 S CB 2.114 65.268 63.200 -0.078 0.000 1.092 17 S HN 0.847 nan 8.310 nan 0.000 0.525 18 Q N 0.239 120.000 119.800 -0.065 0.000 2.077 18 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 18 Q C 2.174 178.110 176.000 -0.107 0.000 0.989 18 Q CA 2.222 57.989 55.803 -0.059 0.000 0.853 18 Q CB -0.348 28.404 28.738 0.022 0.000 0.907 18 Q HN 0.872 nan 8.270 nan 0.000 0.418 19 Q N 0.648 120.390 119.800 -0.096 0.000 1.990 19 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 19 Q C 2.157 178.064 176.000 -0.154 0.000 0.980 19 Q CA 2.222 57.964 55.803 -0.102 0.000 0.832 19 Q CB -0.240 28.452 28.738 -0.077 0.000 0.897 19 Q HN 0.380 nan 8.270 nan 0.000 0.427 20 S N -0.101 115.488 115.700 -0.186 0.000 2.382 20 S HA -0.134 4.336 4.470 0.000 0.000 0.228 20 S C 1.947 176.339 174.600 -0.346 0.000 1.027 20 S CA 1.328 59.384 58.200 -0.239 0.000 0.991 20 S CB -0.587 62.469 63.200 -0.241 0.000 0.823 20 S HN 0.471 nan 8.310 nan 0.000 0.469 21 L N 1.037 122.016 121.223 -0.407 0.000 2.109 21 L HA 0.015 4.356 4.340 0.000 0.000 0.207 21 L C 2.908 179.592 176.870 -0.309 0.000 1.086 21 L CA 1.034 55.564 54.840 -0.517 0.000 0.760 21 L CB -0.774 40.929 42.059 -0.593 0.000 0.910 21 L HN 0.332 nan 8.230 nan 0.000 0.437 22 S N -0.086 115.491 115.700 -0.206 0.000 2.368 22 S HA -0.198 4.272 4.470 0.000 0.000 0.225 22 S C 1.844 176.345 174.600 -0.166 0.000 1.030 22 S CA 1.378 59.495 58.200 -0.138 0.000 0.999 22 S CB -0.137 63.008 63.200 -0.093 0.000 0.844 22 S HN 0.449 nan 8.310 nan 0.000 0.459 23 E N 0.744 120.831 120.200 -0.189 0.000 2.072 23 E HA -0.033 4.317 4.350 0.000 0.000 0.191 23 E C 2.099 178.546 176.600 -0.255 0.000 0.985 23 E CA 0.587 56.878 56.400 -0.181 0.000 0.801 23 E CB -0.181 29.425 29.700 -0.156 0.000 0.750 23 E HN 0.356 nan 8.360 nan 0.000 0.452 24 L N 0.818 121.824 121.223 -0.361 0.000 1.989 24 L HA -0.226 4.114 4.340 0.000 0.000 0.211 24 L C 2.430 178.802 176.870 -0.831 0.000 1.071 24 L CA 1.234 55.723 54.840 -0.584 0.000 0.749 24 L CB -0.282 41.399 42.059 -0.630 0.000 0.890 24 L HN 0.215 nan 8.230 nan 0.000 0.431 25 I N -0.169 120.098 120.570 -0.505 0.000 2.194 25 I HA -0.361 3.810 4.170 0.000 0.000 0.246 25 I C 2.062 178.044 176.117 -0.225 0.000 1.093 25 I CA 1.367 62.476 61.300 -0.319 0.000 1.355 25 I CB -0.417 37.530 38.000 -0.089 0.000 1.046 25 I HN 0.310 nan 8.210 nan 0.000 0.413 26 D N 0.619 120.910 120.400 -0.181 0.000 2.123 26 D HA -0.176 4.464 4.640 0.000 0.000 0.196 26 D C 2.198 178.454 176.300 -0.073 0.000 0.992 26 D CA 1.025 54.966 54.000 -0.098 0.000 0.833 26 D CB -0.267 40.483 40.800 -0.084 0.000 0.954 26 D HN 0.273 nan 8.370 nan 0.000 0.455 27 L N -0.048 121.096 121.223 -0.132 0.000 1.994 27 L HA -0.193 4.147 4.340 0.000 0.000 0.208 27 L C 2.219 179.169 176.870 0.133 0.000 1.071 27 L CA 1.292 56.117 54.840 -0.025 0.000 0.745 27 L CB -0.268 41.753 42.059 -0.063 0.000 0.892 27 L HN -0.049 nan 8.230 nan 0.000 0.431 28 F N 0.668 120.596 119.950 -0.036 0.000 2.095 28 F HA -0.233 4.295 4.527 0.000 0.000 0.298 28 F C 2.514 178.233 175.800 -0.136 0.000 1.104 28 F CA 1.028 58.940 58.000 -0.147 0.000 1.232 28 F CB -1.664 37.035 39.000 -0.502 0.000 0.987 28 F HN 0.244 nan 8.300 nan 0.000 0.475 29 N N 0.178 118.933 118.700 0.092 0.000 2.149 29 N HA -0.164 4.577 4.740 0.000 0.000 0.188 29 N C 1.944 177.574 175.510 0.199 0.000 1.019 29 N CA 1.693 54.829 53.050 0.143 0.000 0.857 29 N CB -0.670 37.848 38.487 0.052 0.000 0.997 29 N HN 0.349 nan 8.380 nan 0.000 0.426 30 S N -1.385 114.401 115.700 0.144 0.000 2.593 30 S HA 0.088 4.559 4.470 0.000 0.000 0.217 30 S C 0.583 175.274 174.600 0.152 0.000 0.966 30 S CA -0.213 58.057 58.200 0.117 0.000 0.914 30 S CB -0.214 63.030 63.200 0.073 0.000 0.776 30 S HN 0.003 nan 8.310 nan 0.000 0.523 31 T N 3.008 117.694 114.554 0.219 0.000 2.780 31 T HA 0.390 4.741 4.350 0.000 0.000 0.294 31 T C -0.173 174.690 174.700 0.273 0.000 0.949 31 T CA -0.198 62.029 62.100 0.211 0.000 1.074 31 T CB 1.264 70.256 68.868 0.207 0.000 0.910 31 T HN 0.199 nan 8.240 nan 0.000 0.501 32 S N 2.897 118.705 115.700 0.180 0.000 2.537 32 S HA 0.483 4.953 4.470 0.000 0.000 0.275 32 S C 0.048 174.732 174.600 0.140 0.000 1.272 32 S CA -0.640 57.659 58.200 0.164 0.000 1.050 32 S CB 0.152 63.407 63.200 0.091 0.000 0.961 32 S HN 0.511 nan 8.310 nan 0.000 0.496 33 I N 3.265 123.920 120.570 0.141 0.000 2.448 33 I HA 0.311 4.481 4.170 0.000 0.000 0.281 33 I C 0.919 177.032 176.117 -0.007 0.000 1.027 33 I CA -0.263 61.052 61.300 0.026 0.000 1.111 33 I CB 1.223 39.184 38.000 -0.066 0.000 1.236 33 I HN 0.646 nan 8.210 nan 0.000 0.452 34 N N 3.221 121.943 118.700 0.037 0.000 2.446 34 N HA -0.031 4.710 4.740 0.000 0.000 0.179 34 N C 0.181 175.740 175.510 0.081 0.000 1.054 34 N CA 0.355 53.443 53.050 0.064 0.000 0.905 34 N CB 0.246 38.786 38.487 0.088 0.000 0.973 34 N HN 0.684 nan 8.380 nan 0.000 0.448 35 H N -1.305 117.760 119.070 -0.009 0.000 2.615 35 H HA 0.355 4.911 4.556 0.000 0.000 0.346 35 H C -0.888 174.428 175.328 -0.020 0.000 1.200 35 H CA -1.004 55.033 56.048 -0.017 0.000 1.264 35 H CB 0.698 30.439 29.762 -0.034 0.000 1.699 35 H HN -0.267 nan 8.280 nan 0.000 0.567 36 D N 0.857 121.289 120.400 0.053 0.000 2.382 36 D HA 0.251 4.891 4.640 0.000 0.000 0.259 36 D C -1.133 175.151 176.300 -0.026 0.000 1.224 36 D CA 0.260 54.259 54.000 -0.003 0.000 0.894 36 D CB 0.399 41.226 40.800 0.045 0.000 1.127 36 D HN 0.476 nan 8.370 nan 0.000 0.487 37 V N 3.868 123.692 119.914 -0.151 0.000 2.882 37 V HA 0.262 4.382 4.120 0.000 0.000 0.295 37 V C -1.621 174.349 176.094 -0.207 0.000 1.273 37 V CA -0.789 61.403 62.300 -0.180 0.000 0.949 37 V CB 2.147 33.764 31.823 -0.343 0.000 1.071 37 V HN 0.504 nan 8.190 nan 0.000 0.432 38 Q N 5.041 124.738 119.800 -0.172 0.000 2.360 38 Q HA 0.536 4.876 4.340 0.000 0.000 0.254 38 Q C -0.811 174.949 176.000 -0.401 0.000 0.975 38 Q CA -0.022 55.628 55.803 -0.255 0.000 0.912 38 Q CB 0.889 29.526 28.738 -0.168 0.000 1.212 38 Q HN 0.888 nan 8.270 nan 0.000 0.452 39 C N 3.365 122.306 119.300 -0.598 0.000 2.401 39 C HA 0.802 5.262 4.460 0.000 0.000 0.365 39 C C -0.405 174.174 174.990 -0.686 0.000 1.250 39 C CA -0.796 57.736 59.018 -0.811 0.000 2.131 39 C CB 0.528 27.241 27.740 -1.711 0.000 2.445 39 C HN 0.651 nan 8.230 nan 0.000 0.550 40 V N 3.333 122.974 119.914 -0.455 0.000 2.686 40 V HA 0.455 4.576 4.120 0.000 0.000 0.306 40 V C -0.588 175.360 176.094 -0.243 0.000 1.065 40 V CA -0.442 61.624 62.300 -0.390 0.000 0.894 40 V CB 1.825 33.376 31.823 -0.453 0.000 1.004 40 V HN 0.657 nan 8.190 nan 0.000 0.424 41 V N 3.894 123.677 119.914 -0.220 0.000 2.313 41 V HA 0.646 4.766 4.120 0.000 0.000 0.278 41 V C 0.496 176.336 176.094 -0.424 0.000 1.017 41 V CA -0.415 61.626 62.300 -0.433 0.000 0.823 41 V CB 1.607 33.182 31.823 -0.413 0.000 1.010 41 V HN 0.993 nan 8.190 nan 0.000 0.443 42 A N 4.446 126.989 122.820 -0.461 0.000 2.478 42 A HA 0.659 4.979 4.320 0.000 0.000 0.327 42 A C 0.629 178.040 177.584 -0.289 0.000 1.431 42 A CA -0.200 51.675 52.037 -0.270 0.000 1.014 42 A CB 0.099 19.010 19.000 -0.148 0.000 1.143 42 A HN 0.903 nan 8.150 nan 0.000 0.532 43 S N 1.798 117.401 115.700 -0.162 0.000 2.707 43 S HA 0.652 5.122 4.470 0.000 0.000 0.276 43 S C 0.557 175.218 174.600 0.101 0.000 1.179 43 S CA 0.142 58.425 58.200 0.139 0.000 0.992 43 S CB 0.627 64.013 63.200 0.310 0.000 1.030 43 S HN 1.206 nan 8.310 nan 0.000 0.554 44 T N -0.619 114.061 114.554 0.211 0.000 2.898 44 T HA 0.269 4.619 4.350 0.000 0.000 0.301 44 T C 0.798 175.489 174.700 -0.015 0.000 1.049 44 T CA -0.407 61.690 62.100 -0.004 0.000 1.095 44 T CB -0.288 68.610 68.868 0.049 0.000 0.976 44 T HN 0.441 nan 8.240 nan 0.000 0.539 45 F N 1.402 121.350 119.950 -0.004 0.000 2.111 45 F HA -0.140 4.387 4.527 0.000 0.000 0.300 45 F C 2.690 178.434 175.800 -0.094 0.000 1.088 45 F CA 1.101 59.069 58.000 -0.053 0.000 1.243 45 F CB -1.429 37.517 39.000 -0.090 0.000 0.996 45 F HN 0.396 nan 8.300 nan 0.000 0.483 46 V N -0.979 118.953 119.914 0.030 0.000 2.490 46 V HA -0.290 3.831 4.120 0.000 0.000 0.250 46 V C 1.526 177.551 176.094 -0.114 0.000 1.061 46 V CA 2.136 64.355 62.300 -0.136 0.000 1.064 46 V CB -0.827 30.810 31.823 -0.309 0.000 0.670 46 V HN 0.479 nan 8.190 nan 0.000 0.461 47 H N -1.652 117.501 119.070 0.139 0.000 2.529 47 H HA 0.265 4.821 4.556 0.000 0.000 0.277 47 H C 1.872 177.319 175.328 0.198 0.000 1.004 47 H CA -0.235 55.910 56.048 0.161 0.000 1.167 47 H CB 0.192 30.066 29.762 0.187 0.000 1.445 47 H HN 0.292 nan 8.280 nan 0.000 0.554 48 L N 0.250 121.648 121.223 0.292 0.000 2.046 48 L HA -0.167 4.173 4.340 0.000 0.000 0.208 48 L C 2.682 179.797 176.870 0.407 0.000 1.077 48 L CA 1.068 56.107 54.840 0.331 0.000 0.747 48 L CB -0.364 41.898 42.059 0.337 0.000 0.896 48 L HN 0.410 nan 8.230 nan 0.000 0.432 49 A N -0.301 122.797 122.820 0.463 0.000 1.883 49 A HA -0.295 4.025 4.320 0.000 0.000 0.217 49 A C 2.348 180.065 177.584 0.222 0.000 1.186 49 A CA 2.138 54.422 52.037 0.411 0.000 0.624 49 A CB -0.590 18.658 19.000 0.415 0.000 0.822 49 A HN 0.425 nan 8.150 nan 0.000 0.444 50 M N -0.583 119.146 119.600 0.214 0.000 2.117 50 M HA -0.138 4.342 4.480 0.000 0.000 0.262 50 M C 1.979 178.367 176.300 0.145 0.000 1.065 50 M CA 2.186 57.583 55.300 0.160 0.000 1.114 50 M CB -0.351 32.357 32.600 0.179 0.000 1.361 50 M HN 0.468 nan 8.290 nan 0.000 0.408 51 T N 0.405 115.073 114.554 0.189 0.000 2.812 51 T HA -0.113 4.237 4.350 0.000 0.000 0.264 51 T C 1.709 176.479 174.700 0.116 0.000 1.042 51 T CA 1.226 63.425 62.100 0.165 0.000 1.140 51 T CB -0.151 68.833 68.868 0.195 0.000 0.870 51 T HN 0.392 nan 8.240 nan 0.000 0.445 52 K N 1.128 121.601 120.400 0.123 0.000 2.015 52 K HA -0.212 4.109 4.320 0.000 0.000 0.216 52 K C 2.440 179.063 176.600 0.038 0.000 1.052 52 K CA 1.978 58.306 56.287 0.067 0.000 0.937 52 K CB -0.129 32.386 32.500 0.025 0.000 0.719 52 K HN 0.640 nan 8.250 nan 0.000 0.446 53 E N -0.214 120.010 120.200 0.040 0.000 2.347 53 E HA -0.179 4.171 4.350 0.000 0.000 0.196 53 E C 1.963 178.577 176.600 0.025 0.000 1.008 53 E CA 0.781 57.194 56.400 0.022 0.000 0.852 53 E CB 0.107 29.822 29.700 0.025 0.000 0.783 53 E HN 0.179 nan 8.360 nan 0.000 0.505 54 R N 0.241 120.762 120.500 0.035 0.000 2.221 54 R HA 0.269 4.609 4.340 0.000 0.000 0.195 54 R C 0.511 176.823 176.300 0.019 0.000 0.956 54 R CA -0.220 55.895 56.100 0.025 0.000 1.064 54 R CB 0.387 30.703 30.300 0.026 0.000 1.049 54 R HN 0.104 nan 8.270 nan 0.000 0.534 55 L N 1.784 123.025 121.223 0.029 0.000 2.410 55 L HA 0.029 4.369 4.340 0.000 0.000 0.273 55 L C 0.997 177.891 176.870 0.041 0.000 1.152 55 L CA 0.067 54.922 54.840 0.024 0.000 0.855 55 L CB 1.560 43.639 42.059 0.034 0.000 1.129 55 L HN 0.269 nan 8.230 nan 0.000 0.463 56 S N 0.666 116.396 115.700 0.050 0.000 2.589 56 S HA 0.027 4.497 4.470 0.000 0.000 0.235 56 S C 0.699 175.348 174.600 0.081 0.000 1.051 56 S CA -0.371 57.858 58.200 0.049 0.000 0.978 56 S CB -0.008 63.206 63.200 0.022 0.000 0.929 56 S HN 0.629 nan 8.310 nan 0.000 0.523 57 H N 4.838 123.932 119.070 0.039 0.000 3.107 57 H HA 0.158 4.714 4.556 0.001 0.000 0.301 57 H C -1.751 173.667 175.328 0.150 0.000 0.981 57 H CA -0.506 55.609 56.048 0.112 0.000 1.443 57 H CB 1.365 31.227 29.762 0.167 0.000 1.479 57 H HN 0.195 nan 8.280 nan 0.000 0.564 58 P HA -0.013 nan 4.420 nan 0.000 0.237 58 P C 0.319 177.726 177.300 0.178 0.000 1.178 58 P CA 0.886 64.051 63.100 0.109 0.000 0.766 58 P CB 0.324 32.027 31.700 0.005 0.000 0.876 59 K N -1.137 119.495 120.400 0.386 0.000 2.372 59 K HA 0.200 4.520 4.320 0.000 0.000 0.200 59 K C -0.160 176.395 176.600 -0.076 0.000 1.022 59 K CA -0.135 56.233 56.287 0.136 0.000 1.125 59 K CB 0.126 32.672 32.500 0.076 0.000 0.855 59 K HN 0.118 nan 8.250 nan 0.000 0.524 60 F N 1.485 121.442 119.950 0.012 0.000 2.436 60 F HA 0.216 4.743 4.527 0.000 0.000 0.340 60 F C 0.316 176.044 175.800 -0.121 0.000 1.113 60 F CA -1.163 56.778 58.000 -0.099 0.000 1.022 60 F CB 1.414 40.383 39.000 -0.052 0.000 1.128 60 F HN -0.273 nan 8.300 nan 0.000 0.466 61 V N 2.674 122.518 119.914 -0.115 0.000 2.919 61 V HA 0.694 4.814 4.120 0.000 0.000 0.316 61 V C -0.301 175.719 176.094 -0.123 0.000 1.077 61 V CA -1.153 61.052 62.300 -0.158 0.000 0.977 61 V CB 1.820 33.391 31.823 -0.420 0.000 1.039 61 V HN 0.702 nan 8.190 nan 0.000 0.441 62 I N 0.969 121.527 120.570 -0.020 0.000 2.488 62 I HA 0.968 5.138 4.170 0.000 0.000 0.299 62 I C 0.017 176.187 176.117 0.088 0.000 0.984 62 I CA -0.512 60.796 61.300 0.013 0.000 1.250 62 I CB 1.519 39.563 38.000 0.074 0.000 1.389 62 I HN 1.024 nan 8.210 nan 0.000 0.488 63 A N 4.168 127.032 122.820 0.073 0.000 2.454 63 A HA 0.898 5.218 4.320 0.000 0.000 0.302 63 A C -0.392 177.267 177.584 0.125 0.000 1.079 63 A CA -0.552 51.594 52.037 0.182 0.000 0.731 63 A CB 1.417 20.521 19.000 0.174 0.000 1.299 63 A HN 1.142 nan 8.150 nan 0.000 0.413 64 A N -0.094 122.830 122.820 0.173 0.000 2.271 64 A HA 0.583 4.903 4.320 0.000 0.000 0.288 64 A C 0.421 177.982 177.584 -0.038 0.000 1.094 64 A CA -0.278 51.800 52.037 0.069 0.000 0.828 64 A CB 0.449 19.574 19.000 0.209 0.000 1.091 64 A HN 0.851 nan 8.150 nan 0.000 0.493 65 Q N -0.637 119.035 119.800 -0.213 0.000 2.282 65 Q HA 0.154 4.495 4.340 0.000 0.000 0.206 65 Q C -0.424 175.486 176.000 -0.151 0.000 0.878 65 Q CA 0.212 55.903 55.803 -0.188 0.000 0.944 65 Q CB 0.303 28.889 28.738 -0.254 0.000 1.100 65 Q HN 0.754 nan 8.270 nan 0.000 0.509 66 N N -1.052 117.574 118.700 -0.123 0.000 4.046 66 N HA 0.481 5.222 4.740 0.000 0.000 0.217 66 N C -2.210 173.397 175.510 0.162 0.000 1.317 66 N CA 0.029 53.077 53.050 -0.005 0.000 0.871 66 N CB 0.868 39.352 38.487 -0.005 0.000 1.461 66 N HN -0.013 nan 8.380 nan 0.000 0.489 67 A N 0.343 123.206 122.820 0.072 0.000 2.586 67 A HA 0.717 5.037 4.320 0.000 0.000 0.290 67 A C -1.239 176.309 177.584 -0.060 0.000 1.086 67 A CA -0.602 51.458 52.037 0.040 0.000 0.665 67 A CB 0.433 19.390 19.000 -0.071 0.000 1.279 67 A HN 0.828 nan 8.150 nan 0.000 0.423 68 I N -1.974 118.529 120.570 -0.112 0.000 2.793 68 I HA 0.774 4.945 4.170 0.000 0.000 0.313 68 I C 1.131 177.141 176.117 -0.179 0.000 0.998 68 I CA -0.419 60.771 61.300 -0.185 0.000 1.140 68 I CB 1.826 39.649 38.000 -0.296 0.000 1.327 68 I HN 0.739 nan 8.210 nan 0.000 0.491 69 A N 2.897 125.602 122.820 -0.191 0.000 1.898 69 A HA 0.061 4.381 4.320 0.000 0.000 0.216 69 A C 1.075 178.606 177.584 -0.088 0.000 1.181 69 A CA 1.214 53.170 52.037 -0.135 0.000 0.620 69 A CB -0.213 18.715 19.000 -0.119 0.000 0.819 69 A HN 0.775 nan 8.150 nan 0.000 0.442 70 K N -0.323 120.020 120.400 -0.096 0.000 2.426 70 K HA 0.499 4.820 4.320 0.000 0.000 0.251 70 K C -0.848 175.792 176.600 0.067 0.000 0.941 70 K CA -0.521 55.766 56.287 -0.001 0.000 0.808 70 K CB 2.110 34.633 32.500 0.038 0.000 1.265 70 K HN 0.187 nan 8.250 nan 0.000 0.432 71 S N 0.231 115.991 115.700 0.100 0.000 2.593 71 S HA 0.609 5.080 4.470 0.000 0.000 0.269 71 S C 0.422 175.155 174.600 0.222 0.000 1.334 71 S CA 0.364 58.645 58.200 0.136 0.000 1.015 71 S CB 1.157 64.398 63.200 0.068 0.000 0.912 71 S HN 0.903 nan 8.310 nan 0.000 0.541 72 G N 0.118 109.022 108.800 0.173 0.000 2.366 72 G HA2 0.341 4.301 3.960 0.000 0.000 0.190 72 G HA3 0.341 4.301 3.960 0.000 0.000 0.190 72 G C -0.883 173.853 174.900 -0.273 0.000 1.299 72 G CA -0.304 44.777 45.100 -0.032 0.000 1.056 72 G HN 1.041 nan 8.290 nan 0.000 0.468 73 A N 0.031 122.413 122.820 -0.731 0.000 3.118 73 A HA 0.670 4.990 4.320 0.000 0.000 0.256 73 A C -0.639 176.406 177.584 -0.900 0.000 1.667 73 A CA 0.031 51.673 52.037 -0.658 0.000 1.338 73 A CB -1.249 17.452 19.000 -0.498 0.000 1.127 73 A HN 0.890 nan 8.150 nan 0.000 0.634 74 F N 0.165 120.091 119.950 -0.040 0.000 2.622 74 F HA 0.210 4.737 4.527 0.000 0.000 0.338 74 F C 0.627 176.395 175.800 -0.054 0.000 1.334 74 F CA -0.737 57.237 58.000 -0.044 0.000 1.179 74 F CB 0.397 39.369 39.000 -0.047 0.000 1.471 74 F HN 0.097 nan 8.300 nan 0.000 0.576 75 T N 1.094 115.669 114.554 0.036 0.000 2.866 75 T HA 0.336 4.686 4.350 0.000 0.000 0.293 75 T C 1.228 175.935 174.700 0.011 0.000 1.005 75 T CA 1.640 63.742 62.100 0.003 0.000 1.162 75 T CB 0.506 69.363 68.868 -0.017 0.000 0.968 75 T HN 0.997 nan 8.240 nan 0.000 0.530 76 G N 2.892 111.681 108.800 -0.018 0.000 2.258 76 G HA2 -0.180 3.780 3.960 0.000 0.000 0.233 76 G HA3 -0.180 3.780 3.960 0.000 0.000 0.233 76 G C 0.040 174.903 174.900 -0.062 0.000 1.006 76 G CA -0.320 44.759 45.100 -0.034 0.000 0.620 76 G HN 0.628 nan 8.290 nan 0.000 0.511 77 E N -0.175 119.993 120.200 -0.053 0.000 2.250 77 E HA 0.681 5.032 4.350 0.000 0.000 0.265 77 E C -0.365 176.103 176.600 -0.220 0.000 1.033 77 E CA -0.579 55.759 56.400 -0.103 0.000 0.888 77 E CB 2.317 31.992 29.700 -0.041 0.000 1.151 77 E HN 0.264 nan 8.360 nan 0.000 0.412 78 V N 1.256 120.956 119.914 -0.357 0.000 2.588 78 V HA 0.264 4.385 4.120 0.000 0.000 0.304 78 V C 0.032 175.981 176.094 -0.242 0.000 1.042 78 V CA -0.667 61.354 62.300 -0.465 0.000 0.877 78 V CB 1.807 32.941 31.823 -1.148 0.000 0.996 78 V HN 0.776 nan 8.190 nan 0.000 0.425 79 S N 4.416 120.029 115.700 -0.145 0.000 2.690 79 S HA 0.621 5.091 4.470 0.000 0.000 0.291 79 S C 0.975 175.555 174.600 -0.034 0.000 1.138 79 S CA -0.782 57.369 58.200 -0.082 0.000 1.013 79 S CB 1.378 64.557 63.200 -0.034 0.000 1.053 79 S HN 0.480 nan 8.310 nan 0.000 0.539 80 L N 0.559 121.758 121.223 -0.040 0.000 2.013 80 L HA -0.021 4.320 4.340 0.000 0.000 0.212 80 L C -0.759 176.234 176.870 0.205 0.000 1.073 80 L CA 1.394 56.254 54.840 0.033 0.000 0.753 80 L CB -1.827 40.197 42.059 -0.058 0.000 0.890 80 L HN 0.513 nan 8.230 nan 0.000 0.432 81 P HA -0.153 nan 4.420 nan 0.000 0.218 81 P C 1.803 179.175 177.300 0.119 0.000 1.149 81 P CA 1.423 64.597 63.100 0.124 0.000 0.817 81 P CB 0.031 31.777 31.700 0.077 0.000 0.785 82 I N -1.425 119.196 120.570 0.085 0.000 2.252 82 I HA -0.212 3.959 4.170 0.000 0.000 0.245 82 I C 2.251 178.447 176.117 0.132 0.000 1.102 82 I CA 1.290 62.628 61.300 0.063 0.000 1.385 82 I CB -0.551 37.428 38.000 -0.034 0.000 1.064 82 I HN -0.102 nan 8.210 nan 0.000 0.414 83 L N 0.496 121.831 121.223 0.186 0.000 2.056 83 L HA -0.220 4.121 4.340 0.000 0.000 0.207 83 L C 2.632 179.695 176.870 0.322 0.000 1.078 83 L CA 1.359 56.386 54.840 0.313 0.000 0.749 83 L CB -0.530 41.789 42.059 0.433 0.000 0.901 83 L HN 0.219 nan 8.230 nan 0.000 0.433 84 K N 0.422 120.986 120.400 0.273 0.000 2.057 84 K HA -0.257 4.063 4.320 0.000 0.000 0.206 84 K C 1.760 178.410 176.600 0.084 0.000 1.050 84 K CA 2.039 58.369 56.287 0.072 0.000 0.935 84 K CB -0.084 32.445 32.500 0.048 0.000 0.715 84 K HN 0.190 nan 8.250 nan 0.000 0.439 85 D N -0.365 120.110 120.400 0.126 0.000 2.149 85 D HA -0.203 4.438 4.640 0.000 0.000 0.198 85 D C 1.492 177.893 176.300 0.168 0.000 0.990 85 D CA 0.945 55.018 54.000 0.121 0.000 0.839 85 D CB -0.089 40.785 40.800 0.124 0.000 0.948 85 D HN 0.231 nan 8.370 nan 0.000 0.460 86 F N -0.165 119.812 119.950 0.046 0.000 2.748 86 F HA 0.205 4.732 4.527 0.001 0.000 0.299 86 F C 1.841 177.671 175.800 0.050 0.000 1.154 86 F CA 1.062 59.094 58.000 0.053 0.000 1.446 86 F CB 0.222 39.267 39.000 0.075 0.000 1.112 86 F HN 0.135 nan 8.300 nan 0.000 0.584 87 G N 0.498 109.342 108.800 0.074 0.000 2.143 87 G HA2 -0.239 3.722 3.960 0.000 0.000 0.249 87 G HA3 -0.239 3.722 3.960 0.000 0.000 0.249 87 G C -0.064 174.876 174.900 0.066 0.000 0.981 87 G CA 0.215 45.320 45.100 0.007 0.000 0.665 87 G HN 0.207 nan 8.290 nan 0.000 0.528 88 V N 1.326 121.335 119.914 0.158 0.000 2.432 88 V HA 0.351 4.471 4.120 0.000 0.000 0.271 88 V C 0.846 176.970 176.094 0.050 0.000 1.046 88 V CA -0.169 62.258 62.300 0.212 0.000 0.945 88 V CB 1.470 33.510 31.823 0.361 0.000 0.992 88 V HN 0.343 nan 8.190 nan 0.000 0.471 89 N N 2.706 121.462 118.700 0.094 0.000 2.197 89 N HA 0.101 4.841 4.740 0.000 0.000 0.201 89 N C -0.486 175.086 175.510 0.104 0.000 1.148 89 N CA 0.140 53.121 53.050 -0.115 0.000 0.883 89 N CB 0.793 39.284 38.487 0.006 0.000 1.012 89 N HN 0.615 nan 8.380 nan 0.000 0.507 90 W N 0.946 122.354 121.300 0.180 0.000 2.761 90 W HA 0.664 5.324 4.660 0.000 0.000 0.340 90 W C -0.390 176.307 176.519 0.297 0.000 1.072 90 W CA -0.520 56.967 57.345 0.237 0.000 1.215 90 W CB 1.451 30.975 29.460 0.108 0.000 1.420 90 W HN -0.303 nan 8.180 nan 0.000 0.519 91 I N 1.886 122.688 120.570 0.388 0.000 2.752 91 I HA 0.461 4.632 4.170 0.000 0.000 0.295 91 I C -1.428 174.756 176.117 0.112 0.000 1.219 91 I CA -0.973 60.435 61.300 0.180 0.000 1.030 91 I CB 1.601 39.566 38.000 -0.058 0.000 1.259 91 I HN 0.047 nan 8.210 nan 0.000 0.423 92 V N 7.593 127.551 119.914 0.074 0.000 2.439 92 V HA 0.491 4.611 4.120 0.000 0.000 0.282 92 V C -0.174 175.925 176.094 0.009 0.000 1.039 92 V CA -0.286 62.047 62.300 0.056 0.000 0.913 92 V CB 1.281 33.143 31.823 0.065 0.000 0.983 92 V HN 0.465 nan 8.190 nan 0.000 0.460 93 L N 3.283 124.503 121.223 -0.005 0.000 2.422 93 L HA 0.738 5.079 4.340 0.000 0.000 0.264 93 L C 0.891 177.743 176.870 -0.030 0.000 0.984 93 L CA -0.320 54.500 54.840 -0.033 0.000 0.819 93 L CB 2.087 44.099 42.059 -0.079 0.000 1.330 93 L HN 0.829 nan 8.230 nan 0.000 0.410 94 G N 0.319 109.101 108.800 -0.030 0.000 2.143 94 G HA2 -0.268 3.693 3.960 0.000 0.000 0.248 94 G HA3 -0.268 3.693 3.960 0.000 0.000 0.248 94 G C 0.324 175.188 174.900 -0.061 0.000 0.991 94 G CA 0.167 45.233 45.100 -0.057 0.000 0.689 94 G HN 0.808 nan 8.290 nan 0.000 0.522 95 H N 1.404 120.412 119.070 -0.102 0.000 3.092 95 H HA 0.169 4.725 4.556 0.000 0.000 0.332 95 H C 2.092 177.288 175.328 -0.221 0.000 1.029 95 H CA 1.243 57.220 56.048 -0.119 0.000 1.376 95 H CB 0.789 30.510 29.762 -0.068 0.000 1.329 95 H HN 0.428 nan 8.280 nan 0.000 0.598 96 S N 2.996 118.395 115.700 -0.503 0.000 2.420 96 S HA -0.200 4.270 4.470 0.000 0.000 0.237 96 S C 1.555 175.664 174.600 -0.819 0.000 1.023 96 S CA 1.612 59.444 58.200 -0.613 0.000 0.991 96 S CB -0.108 62.720 63.200 -0.620 0.000 0.792 96 S HN 0.766 nan 8.310 nan 0.000 0.488 97 E N 0.957 120.973 120.200 -0.308 0.000 2.152 97 E HA 0.027 4.377 4.350 0.000 0.000 0.192 97 E C 2.503 178.782 176.600 -0.536 0.000 0.983 97 E CA 0.592 56.656 56.400 -0.561 0.000 0.818 97 E CB -0.048 29.642 29.700 -0.016 0.000 0.758 97 E HN 0.507 nan 8.360 nan 0.000 0.467 98 R N 0.501 120.906 120.500 -0.158 0.000 2.090 98 R HA 0.001 4.341 4.340 0.000 0.000 0.228 98 R C 2.244 178.450 176.300 -0.157 0.000 1.110 98 R CA 0.785 56.886 56.100 0.002 0.000 0.973 98 R CB -0.133 30.234 30.300 0.111 0.000 0.869 98 R HN 0.094 nan 8.270 nan 0.000 0.440 99 R N 0.259 120.586 120.500 -0.289 0.000 2.092 99 R HA -0.011 4.330 4.340 0.000 0.000 0.231 99 R C 2.205 178.277 176.300 -0.379 0.000 1.119 99 R CA 1.296 57.213 56.100 -0.304 0.000 0.970 99 R CB -0.144 29.944 30.300 -0.354 0.000 0.864 99 R HN 0.165 nan 8.270 nan 0.000 0.440 100 A N -0.111 122.336 122.820 -0.621 0.000 1.935 100 A HA -0.062 4.259 4.320 0.000 0.000 0.214 100 A C 1.288 178.710 177.584 -0.270 0.000 1.178 100 A CA 0.847 52.559 52.037 -0.540 0.000 0.640 100 A CB -0.117 18.361 19.000 -0.870 0.000 0.825 100 A HN 0.234 nan 8.150 nan 0.000 0.447 101 Y N -2.979 117.060 120.300 -0.436 0.000 2.524 101 Y HA 0.209 4.759 4.550 0.000 0.000 0.270 101 Y C 0.630 176.225 175.900 -0.510 0.000 1.094 101 Y CA -0.296 57.439 58.100 -0.608 0.000 1.276 101 Y CB -0.070 37.685 38.460 -1.174 0.000 1.130 101 Y HN 0.375 nan 8.280 nan 0.000 0.536 102 Y N -0.824 119.539 120.300 0.105 0.000 2.716 102 Y HA 0.560 5.110 4.550 0.000 0.000 0.260 102 Y C 1.509 177.417 175.900 0.012 0.000 1.141 102 Y CA -0.927 57.210 58.100 0.063 0.000 1.168 102 Y CB 0.707 39.204 38.460 0.062 0.000 1.189 102 Y HN 0.151 nan 8.280 nan 0.000 0.549 103 G N 0.227 109.074 108.800 0.079 0.000 2.159 103 G HA2 -0.270 3.690 3.960 0.000 0.000 0.256 103 G HA3 -0.270 3.690 3.960 0.000 0.000 0.256 103 G C 0.046 174.945 174.900 -0.001 0.000 0.977 103 G CA -0.187 44.935 45.100 0.036 0.000 0.652 103 G HN 0.413 nan 8.290 nan 0.000 0.531 104 E N 2.521 122.709 120.200 -0.019 0.000 1.865 104 E HA 0.323 4.673 4.350 0.000 0.000 0.269 104 E C 1.234 177.790 176.600 -0.074 0.000 1.177 104 E CA 0.398 56.773 56.400 -0.042 0.000 0.932 104 E CB 0.205 29.881 29.700 -0.039 0.000 1.066 104 E HN 0.575 nan 8.360 nan 0.000 0.405 105 T N 0.268 114.786 114.554 -0.059 0.000 2.701 105 T HA 0.025 4.376 4.350 0.000 0.000 0.303 105 T C 1.244 175.903 174.700 -0.069 0.000 1.030 105 T CA -0.661 61.401 62.100 -0.063 0.000 1.010 105 T CB 0.685 69.527 68.868 -0.044 0.000 1.007 105 T HN 0.166 nan 8.240 nan 0.000 0.532 106 N N 0.868 119.528 118.700 -0.068 0.000 2.132 106 N HA -0.127 4.613 4.740 0.000 0.000 0.191 106 N C 1.699 177.175 175.510 -0.056 0.000 1.015 106 N CA 1.524 54.533 53.050 -0.067 0.000 0.864 106 N CB -0.484 37.966 38.487 -0.062 0.000 1.006 106 N HN 0.683 nan 8.380 nan 0.000 0.430 107 E N 0.319 120.492 120.200 -0.045 0.000 2.076 107 E HA 0.115 4.465 4.350 0.000 0.000 0.190 107 E C 2.115 178.688 176.600 -0.044 0.000 0.979 107 E CA 0.226 56.603 56.400 -0.037 0.000 0.807 107 E CB -0.162 29.522 29.700 -0.027 0.000 0.761 107 E HN 0.343 nan 8.360 nan 0.000 0.454 108 I N 0.063 120.604 120.570 -0.048 0.000 2.226 108 I HA -0.247 3.923 4.170 0.000 0.000 0.245 108 I C 1.967 178.046 176.117 -0.064 0.000 1.100 108 I CA 0.730 61.998 61.300 -0.053 0.000 1.374 108 I CB -0.143 37.828 38.000 -0.047 0.000 1.057 108 I HN 0.000 nan 8.210 nan 0.000 0.413 109 V N 1.048 120.922 119.914 -0.068 0.000 2.295 109 V HA -0.321 3.800 4.120 0.000 0.000 0.246 109 V C 2.726 178.771 176.094 -0.082 0.000 1.049 109 V CA 2.027 64.280 62.300 -0.077 0.000 1.024 109 V CB -1.136 30.637 31.823 -0.083 0.000 0.648 109 V HN 0.506 nan 8.190 nan 0.000 0.447 110 A N -0.056 122.721 122.820 -0.072 0.000 1.908 110 A HA -0.278 4.043 4.320 0.000 0.000 0.218 110 A C 1.998 179.538 177.584 -0.073 0.000 1.181 110 A CA 2.187 54.182 52.037 -0.069 0.000 0.627 110 A CB -0.639 18.334 19.000 -0.045 0.000 0.818 110 A HN 0.556 nan 8.150 nan 0.000 0.445 111 D N -0.440 119.920 120.400 -0.066 0.000 2.144 111 D HA -0.084 4.556 4.640 0.000 0.000 0.200 111 D C 1.954 178.201 176.300 -0.087 0.000 0.978 111 D CA 1.195 55.154 54.000 -0.068 0.000 0.833 111 D CB -0.242 40.522 40.800 -0.060 0.000 0.961 111 D HN 0.484 nan 8.370 nan 0.000 0.470 112 K N 0.420 120.762 120.400 -0.097 0.000 2.026 112 K HA -0.074 4.247 4.320 0.000 0.000 0.208 112 K C 2.198 178.716 176.600 -0.135 0.000 1.048 112 K CA 0.616 56.832 56.287 -0.119 0.000 0.929 112 K CB -0.144 32.289 32.500 -0.112 0.000 0.713 112 K HN -0.024 nan 8.250 nan 0.000 0.439 113 V N 1.467 121.303 119.914 -0.130 0.000 2.287 113 V HA -0.296 3.825 4.120 0.000 0.000 0.248 113 V C 2.380 178.386 176.094 -0.147 0.000 1.053 113 V CA 2.138 64.348 62.300 -0.150 0.000 1.027 113 V CB -0.732 30.995 31.823 -0.160 0.000 0.646 113 V HN 0.384 nan 8.190 nan 0.000 0.447 114 A N -0.104 122.643 122.820 -0.123 0.000 1.877 114 A HA -0.131 4.189 4.320 0.000 0.000 0.216 114 A C 2.429 179.964 177.584 -0.082 0.000 1.186 114 A CA 2.200 54.176 52.037 -0.101 0.000 0.620 114 A CB -0.851 18.105 19.000 -0.073 0.000 0.822 114 A HN 0.588 nan 8.150 nan 0.000 0.443 115 A N -0.221 122.549 122.820 -0.084 0.000 1.902 115 A HA 0.160 4.480 4.320 0.000 0.000 0.217 115 A C 2.499 180.043 177.584 -0.066 0.000 1.181 115 A CA 2.117 54.112 52.037 -0.070 0.000 0.623 115 A CB -0.986 17.964 19.000 -0.084 0.000 0.818 115 A HN 1.062 nan 8.150 nan 0.000 0.443 116 A N -0.592 122.152 122.820 -0.127 0.000 1.898 116 A HA 0.025 4.345 4.320 0.000 0.000 0.216 116 A C 2.224 179.825 177.584 0.028 0.000 1.181 116 A CA 1.752 53.697 52.037 -0.153 0.000 0.620 116 A CB -0.865 17.941 19.000 -0.323 0.000 0.819 116 A HN 0.381 nan 8.150 nan 0.000 0.442 117 V N -0.110 119.779 119.914 -0.041 0.000 2.307 117 V HA -0.226 3.894 4.120 0.000 0.000 0.245 117 V C 3.047 179.139 176.094 -0.003 0.000 1.045 117 V CA 1.851 64.127 62.300 -0.039 0.000 1.024 117 V CB -1.270 30.484 31.823 -0.114 0.000 0.651 117 V HN 0.598 nan 8.190 nan 0.000 0.449 118 A N -0.568 122.248 122.820 -0.007 0.000 1.978 118 A HA -0.225 4.095 4.320 0.000 0.000 0.220 118 A C 2.442 180.047 177.584 0.036 0.000 1.170 118 A CA 2.167 54.208 52.037 0.006 0.000 0.636 118 A CB -0.577 18.422 19.000 -0.002 0.000 0.810 118 A HN 0.513 nan 8.150 nan 0.000 0.448 119 S N -1.866 113.886 115.700 0.087 0.000 2.593 119 S HA 0.338 4.809 4.470 0.000 0.000 0.217 119 S C 1.241 175.917 174.600 0.126 0.000 0.966 119 S CA 1.242 59.529 58.200 0.145 0.000 0.914 119 S CB -0.370 62.977 63.200 0.246 0.000 0.776 119 S HN 1.841 nan 8.310 nan 0.000 0.523 120 G N 0.216 109.067 108.800 0.085 0.000 2.144 120 G HA2 -0.197 3.764 3.960 0.000 0.000 0.218 120 G HA3 -0.197 3.764 3.960 0.000 0.000 0.218 120 G C -0.106 174.731 174.900 -0.104 0.000 0.988 120 G CA -0.181 44.900 45.100 -0.031 0.000 0.659 120 G HN 0.426 nan 8.290 nan 0.000 0.522 121 F N 1.102 120.982 119.950 -0.117 0.000 2.418 121 F HA 0.645 5.173 4.527 0.001 0.000 0.341 121 F C 1.292 176.900 175.800 -0.320 0.000 1.120 121 F CA -0.551 57.341 58.000 -0.179 0.000 1.232 121 F CB 0.690 39.614 39.000 -0.128 0.000 1.175 121 F HN -0.077 nan 8.300 nan 0.000 0.569 122 M N 3.140 122.496 119.600 -0.406 0.000 2.200 122 M HA 0.255 4.735 4.480 0.000 0.000 0.355 122 M C -0.746 175.264 176.300 -0.484 0.000 1.283 122 M CA -0.232 54.603 55.300 -0.776 0.000 1.124 122 M CB 0.761 32.160 32.600 -2.003 0.000 1.625 122 M HN 0.167 nan 8.290 nan 0.000 0.463 123 V N 5.689 125.413 119.914 -0.318 0.000 2.444 123 V HA 0.448 4.568 4.120 0.000 0.000 0.294 123 V C 0.025 176.076 176.094 -0.072 0.000 1.022 123 V CA -0.649 61.567 62.300 -0.140 0.000 0.850 123 V CB 1.885 33.618 31.823 -0.150 0.000 0.992 123 V HN 0.677 nan 8.190 nan 0.000 0.426 124 I N 4.608 125.205 120.570 0.045 0.000 2.291 124 I HA 0.526 4.696 4.170 0.000 0.000 0.292 124 I C 0.663 176.791 176.117 0.018 0.000 1.064 124 I CA -0.042 61.305 61.300 0.078 0.000 1.269 124 I CB 1.101 39.202 38.000 0.167 0.000 1.418 124 I HN 0.685 nan 8.210 nan 0.000 0.485 125 A N 6.544 129.352 122.820 -0.020 0.000 2.260 125 A HA 0.553 4.873 4.320 0.000 0.000 0.308 125 A C -0.374 177.187 177.584 -0.039 0.000 1.254 125 A CA -0.396 51.611 52.037 -0.051 0.000 0.874 125 A CB 0.369 19.310 19.000 -0.098 0.000 1.153 125 A HN 0.780 nan 8.150 nan 0.000 0.527 126 C N 3.336 122.601 119.300 -0.057 0.000 2.341 126 C HA 0.780 5.240 4.460 0.000 0.000 0.338 126 C C 0.373 175.298 174.990 -0.107 0.000 1.257 126 C CA -0.459 58.506 59.018 -0.089 0.000 1.883 126 C CB -0.634 27.021 27.740 -0.142 0.000 2.334 126 C HN 0.786 nan 8.230 nan 0.000 0.524 127 I N 0.252 120.766 120.570 -0.094 0.000 3.095 127 I HA 1.022 5.192 4.170 0.000 0.000 0.310 127 I C -0.282 175.790 176.117 -0.074 0.000 1.196 127 I CA -0.512 60.743 61.300 -0.075 0.000 0.985 127 I CB 2.327 40.308 38.000 -0.031 0.000 1.250 127 I HN 0.859 nan 8.210 nan 0.000 0.446 128 G N 2.259 111.028 108.800 -0.052 0.000 2.368 128 G HA2 0.304 4.264 3.960 0.000 0.000 0.301 128 G HA3 0.304 4.264 3.960 0.000 0.000 0.301 128 G C -1.668 173.216 174.900 -0.027 0.000 1.640 128 G CA -0.643 44.422 45.100 -0.059 0.000 0.941 128 G HN 1.009 nan 8.290 nan 0.000 0.695 129 E N 0.187 120.422 120.200 0.059 0.000 2.345 129 E HA 0.619 4.969 4.350 0.000 0.000 0.259 129 E C 0.609 177.249 176.600 0.067 0.000 1.117 129 E CA 0.075 56.508 56.400 0.055 0.000 0.913 129 E CB 0.892 30.648 29.700 0.094 0.000 1.057 129 E HN 0.811 nan 8.360 nan 0.000 0.432 130 T N -0.975 113.632 114.554 0.089 0.000 2.824 130 T HA 0.182 4.533 4.350 0.000 0.000 0.277 130 T C 1.293 176.060 174.700 0.112 0.000 0.975 130 T CA -0.562 61.637 62.100 0.164 0.000 0.966 130 T CB 0.698 69.683 68.868 0.195 0.000 1.054 130 T HN 0.420 nan 8.240 nan 0.000 0.533 131 L N 0.645 121.925 121.223 0.096 0.000 2.042 131 L HA -0.062 4.278 4.340 0.000 0.000 0.210 131 L C 2.624 179.524 176.870 0.050 0.000 1.076 131 L CA 1.889 56.761 54.840 0.054 0.000 0.749 131 L CB -1.011 41.057 42.059 0.016 0.000 0.893 131 L HN 0.713 nan 8.230 nan 0.000 0.432 132 Q N -0.394 119.437 119.800 0.053 0.000 2.172 132 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 132 Q C 2.114 178.139 176.000 0.042 0.000 0.964 132 Q CA 1.548 57.377 55.803 0.042 0.000 0.855 132 Q CB -0.185 28.577 28.738 0.041 0.000 0.918 132 Q HN 0.582 nan 8.270 nan 0.000 0.444 133 E N 0.097 120.327 120.200 0.049 0.000 2.150 133 E HA -0.179 4.172 4.350 0.000 0.000 0.193 133 E C 1.929 178.557 176.600 0.047 0.000 0.985 133 E CA 0.817 57.243 56.400 0.043 0.000 0.814 133 E CB -0.015 29.710 29.700 0.042 0.000 0.752 133 E HN 0.215 nan 8.360 nan 0.000 0.466 134 R N 1.056 121.591 120.500 0.058 0.000 2.055 134 R HA -0.144 4.196 4.340 0.000 0.000 0.226 134 R C 2.102 178.431 176.300 0.047 0.000 1.135 134 R CA 1.376 57.514 56.100 0.062 0.000 0.959 134 R CB -0.003 30.344 30.300 0.079 0.000 0.854 134 R HN -0.059 nan 8.270 nan 0.000 0.431 135 E N 0.431 120.656 120.200 0.041 0.000 2.114 135 E HA -0.184 4.166 4.350 0.000 0.000 0.199 135 E C 1.544 178.160 176.600 0.028 0.000 1.008 135 E CA 2.073 58.492 56.400 0.032 0.000 0.810 135 E CB 0.002 29.718 29.700 0.027 0.000 0.739 135 E HN 0.494 nan 8.360 nan 0.000 0.456 136 S N -1.876 113.841 115.700 0.028 0.000 2.593 136 S HA 0.240 4.710 4.470 0.000 0.000 0.217 136 S C 1.331 175.945 174.600 0.023 0.000 0.966 136 S CA 0.293 58.507 58.200 0.023 0.000 0.914 136 S CB 0.462 63.675 63.200 0.022 0.000 0.776 136 S HN 0.431 nan 8.310 nan 0.000 0.523 137 G N 1.715 110.531 108.800 0.027 0.000 2.149 137 G HA2 -0.241 3.719 3.960 0.000 0.000 0.235 137 G HA3 -0.241 3.719 3.960 0.000 0.000 0.235 137 G C 0.384 175.299 174.900 0.024 0.000 1.018 137 G CA 0.015 45.130 45.100 0.025 0.000 0.728 137 G HN 0.560 nan 8.290 nan 0.000 0.508 138 R N -0.384 120.131 120.500 0.027 0.000 2.546 138 R HA 0.255 4.595 4.340 0.000 0.000 0.320 138 R C 2.047 178.360 176.300 0.023 0.000 1.021 138 R CA 0.469 56.582 56.100 0.021 0.000 1.088 138 R CB 0.093 30.404 30.300 0.018 0.000 1.278 138 R HN 0.274 nan 8.270 nan 0.000 0.557 139 T N 1.043 115.617 114.554 0.034 0.000 2.684 139 T HA -0.221 4.129 4.350 0.000 0.000 0.267 139 T C 2.063 176.773 174.700 0.017 0.000 1.036 139 T CA 1.850 63.978 62.100 0.046 0.000 1.148 139 T CB -0.074 68.833 68.868 0.065 0.000 0.863 139 T HN 0.410 nan 8.240 nan 0.000 0.436 140 A N 0.944 123.765 122.820 0.003 0.000 1.877 140 A HA -0.043 4.277 4.320 0.000 0.000 0.216 140 A C 2.615 180.180 177.584 -0.032 0.000 1.186 140 A CA 1.453 53.479 52.037 -0.017 0.000 0.620 140 A CB -1.053 17.945 19.000 -0.003 0.000 0.822 140 A HN 0.348 nan 8.150 nan 0.000 0.443 141 V N -0.380 119.525 119.914 -0.016 0.000 2.287 141 V HA -0.247 3.874 4.120 0.000 0.000 0.248 141 V C 2.563 178.631 176.094 -0.044 0.000 1.053 141 V CA 2.058 64.344 62.300 -0.023 0.000 1.027 141 V CB -0.894 30.926 31.823 -0.006 0.000 0.646 141 V HN 0.368 nan 8.190 nan 0.000 0.447 142 V N 0.353 120.249 119.914 -0.030 0.000 2.244 142 V HA -0.204 3.916 4.120 0.000 0.000 0.244 142 V C 2.599 178.655 176.094 -0.063 0.000 1.042 142 V CA 2.264 64.543 62.300 -0.035 0.000 1.006 142 V CB -0.488 31.329 31.823 -0.009 0.000 0.641 142 V HN 0.532 nan 8.190 nan 0.000 0.446 143 V N -0.814 119.070 119.914 -0.050 0.000 2.427 143 V HA -0.175 3.945 4.120 0.000 0.000 0.248 143 V C 2.130 178.104 176.094 -0.199 0.000 1.051 143 V CA 1.941 64.198 62.300 -0.072 0.000 1.048 143 V CB -0.631 31.203 31.823 0.018 0.000 0.666 143 V HN 0.474 nan 8.190 nan 0.000 0.456 144 L N 0.399 121.470 121.223 -0.253 0.000 2.141 144 L HA -0.086 4.254 4.340 0.000 0.000 0.209 144 L C 2.783 179.371 176.870 -0.469 0.000 1.094 144 L CA 1.912 56.453 54.840 -0.499 0.000 0.763 144 L CB -1.109 40.698 42.059 -0.420 0.000 0.908 144 L HN 0.363 nan 8.230 nan 0.000 0.437 145 T N -0.803 113.610 114.554 -0.236 0.000 2.788 145 T HA -0.206 4.144 4.350 0.000 0.000 0.268 145 T C 1.915 176.517 174.700 -0.164 0.000 1.044 145 T CA 1.228 63.235 62.100 -0.154 0.000 1.139 145 T CB -0.102 68.716 68.868 -0.084 0.000 0.867 145 T HN 0.383 nan 8.240 nan 0.000 0.454 146 Q N 0.092 119.791 119.800 -0.169 0.000 2.079 146 Q HA 0.071 4.412 4.340 0.000 0.000 0.200 146 Q C 2.331 178.230 176.000 -0.168 0.000 0.974 146 Q CA 1.071 56.788 55.803 -0.142 0.000 0.840 146 Q CB -0.215 28.451 28.738 -0.120 0.000 0.898 146 Q HN 0.473 nan 8.270 nan 0.000 0.430 147 I N 0.199 120.604 120.570 -0.276 0.000 2.439 147 I HA -0.200 3.970 4.170 0.000 0.000 0.251 147 I C 2.069 178.009 176.117 -0.295 0.000 1.139 147 I CA 0.639 61.764 61.300 -0.292 0.000 1.438 147 I CB -0.068 37.717 38.000 -0.358 0.000 1.085 147 I HN 0.152 nan 8.210 nan 0.000 0.427 148 A N 0.837 123.393 122.820 -0.441 0.000 1.908 148 A HA -0.219 4.101 4.320 0.000 0.000 0.218 148 A C 2.491 180.118 177.584 0.072 0.000 1.181 148 A CA 1.825 53.834 52.037 -0.047 0.000 0.627 148 A CB -1.019 18.003 19.000 0.037 0.000 0.818 148 A HN 0.532 nan 8.150 nan 0.000 0.445 149 A N -0.029 122.785 122.820 -0.010 0.000 1.883 149 A HA -0.156 4.164 4.320 0.000 0.000 0.217 149 A C 2.144 179.739 177.584 0.019 0.000 1.186 149 A CA 1.707 53.747 52.037 0.005 0.000 0.624 149 A CB -0.681 18.301 19.000 -0.031 0.000 0.822 149 A HN 0.517 nan 8.150 nan 0.000 0.444 150 I N -0.278 120.294 120.570 0.003 0.000 2.127 150 I HA -0.307 3.863 4.170 0.000 0.000 0.241 150 I C 2.985 179.147 176.117 0.076 0.000 1.075 150 I CA 1.202 62.499 61.300 -0.005 0.000 1.334 150 I CB -0.393 37.577 38.000 -0.050 0.000 1.040 150 I HN 0.357 nan 8.210 nan 0.000 0.405 151 A N 0.338 123.311 122.820 0.254 0.000 1.986 151 A HA -0.254 4.066 4.320 0.000 0.000 0.220 151 A C 2.297 180.052 177.584 0.286 0.000 1.171 151 A CA 1.673 53.991 52.037 0.467 0.000 0.640 151 A CB -0.539 18.903 19.000 0.737 0.000 0.811 151 A HN 0.343 nan 8.150 nan 0.000 0.451 152 K N -0.572 119.941 120.400 0.188 0.000 2.209 152 K HA -0.087 4.233 4.320 0.000 0.000 0.204 152 K C 0.860 177.511 176.600 0.085 0.000 1.048 152 K CA 1.082 57.444 56.287 0.126 0.000 0.940 152 K CB 0.005 32.558 32.500 0.089 0.000 0.729 152 K HN 0.267 nan 8.250 nan 0.000 0.451 153 K N 0.425 120.861 120.400 0.060 0.000 2.410 153 K HA 0.204 4.524 4.320 0.000 0.000 0.200 153 K C 0.245 176.850 176.600 0.008 0.000 1.023 153 K CA 0.188 56.487 56.287 0.019 0.000 1.149 153 K CB 0.408 32.900 32.500 -0.014 0.000 0.859 153 K HN 0.098 nan 8.250 nan 0.000 0.514 154 L N 0.631 121.885 121.223 0.051 0.000 2.333 154 L HA 0.440 4.780 4.340 0.000 0.000 0.263 154 L C 0.014 176.965 176.870 0.136 0.000 1.014 154 L CA -1.155 53.708 54.840 0.037 0.000 0.820 154 L CB 1.569 43.579 42.059 -0.082 0.000 1.352 154 L HN -0.271 nan 8.230 nan 0.000 0.421 155 K N 0.575 121.047 120.400 0.120 0.000 2.211 155 K HA 0.295 4.615 4.320 0.000 0.000 0.237 155 K C 0.441 177.198 176.600 0.262 0.000 1.002 155 K CA -0.693 55.682 56.287 0.146 0.000 0.885 155 K CB 1.497 34.045 32.500 0.081 0.000 1.136 155 K HN 0.413 nan 8.250 nan 0.000 0.448 156 K N 0.875 121.400 120.400 0.210 0.000 2.063 156 K HA -0.145 4.175 4.320 0.000 0.000 0.208 156 K C 1.505 178.258 176.600 0.255 0.000 1.048 156 K CA 1.768 58.193 56.287 0.231 0.000 0.928 156 K CB -0.085 32.461 32.500 0.077 0.000 0.713 156 K HN 0.569 nan 8.250 nan 0.000 0.442 157 A N 1.419 124.328 122.820 0.149 0.000 2.070 157 A HA -0.155 4.165 4.320 0.000 0.000 0.220 157 A C 1.450 179.092 177.584 0.097 0.000 1.159 157 A CA 1.749 53.850 52.037 0.107 0.000 0.656 157 A CB -0.352 18.683 19.000 0.058 0.000 0.800 157 A HN 0.410 nan 8.150 nan 0.000 0.453 158 D N -1.162 119.288 120.400 0.082 0.000 2.219 158 D HA -0.152 4.488 4.640 0.000 0.000 0.205 158 D C 1.395 177.635 176.300 -0.099 0.000 0.970 158 D CA 0.794 54.767 54.000 -0.046 0.000 0.851 158 D CB -0.323 40.400 40.800 -0.130 0.000 0.943 158 D HN 0.754 nan 8.370 nan 0.000 0.488 159 W N 1.727 123.025 121.300 -0.004 0.000 2.425 159 W HA -0.002 4.658 4.660 0.000 0.000 0.277 159 W C 2.492 179.006 176.519 -0.008 0.000 1.231 159 W CA 0.942 58.287 57.345 0.000 0.000 1.248 159 W CB -0.354 29.113 29.460 0.011 0.000 1.117 159 W HN -0.076 nan 8.180 nan 0.000 0.568 160 A N 0.128 123.045 122.820 0.162 0.000 2.131 160 A HA -0.158 4.163 4.320 0.000 0.000 0.220 160 A C 1.749 179.331 177.584 -0.003 0.000 1.158 160 A CA 1.300 53.384 52.037 0.078 0.000 0.665 160 A CB -0.351 18.683 19.000 0.058 0.000 0.795 160 A HN 0.118 nan 8.150 nan 0.000 0.460 161 K N -0.483 119.880 120.400 -0.062 0.000 2.399 161 K HA 0.311 4.632 4.320 0.000 0.000 0.204 161 K C -0.543 175.936 176.600 -0.200 0.000 1.023 161 K CA 0.100 56.298 56.287 -0.150 0.000 1.127 161 K CB 0.610 33.022 32.500 -0.147 0.000 0.856 161 K HN 0.255 nan 8.250 nan 0.000 0.514 162 V N 1.561 121.381 119.914 -0.156 0.000 2.555 162 V HA 0.372 4.492 4.120 0.000 0.000 0.302 162 V C -0.265 175.805 176.094 -0.040 0.000 1.038 162 V CA -0.943 61.248 62.300 -0.180 0.000 0.887 162 V CB 2.299 33.879 31.823 -0.405 0.000 0.991 162 V HN -0.196 nan 8.190 nan 0.000 0.434 163 V N 5.309 125.209 119.914 -0.023 0.000 2.588 163 V HA 0.513 4.633 4.120 0.000 0.000 0.304 163 V C -0.484 175.644 176.094 0.057 0.000 1.042 163 V CA -0.619 61.722 62.300 0.068 0.000 0.877 163 V CB 2.048 33.950 31.823 0.131 0.000 0.996 163 V HN 0.580 nan 8.190 nan 0.000 0.425 164 I N 3.628 124.248 120.570 0.084 0.000 2.353 164 I HA 0.621 4.791 4.170 0.000 0.000 0.293 164 I C 0.513 176.661 176.117 0.052 0.000 0.992 164 I CA -0.262 61.074 61.300 0.059 0.000 1.268 164 I CB 1.496 39.542 38.000 0.077 0.000 1.387 164 I HN 0.731 nan 8.210 nan 0.000 0.478 165 A N 6.941 129.782 122.820 0.036 0.000 2.287 165 A HA 0.419 4.740 4.320 0.000 0.000 0.317 165 A C -1.105 176.493 177.584 0.024 0.000 1.220 165 A CA -0.493 51.566 52.037 0.038 0.000 0.835 165 A CB 0.448 19.462 19.000 0.024 0.000 1.180 165 A HN 0.569 nan 8.150 nan 0.000 0.500 166 Y N 2.267 122.513 120.300 -0.089 0.000 2.383 166 Y HA 0.419 4.970 4.550 0.000 0.000 0.344 166 Y C -0.108 175.743 175.900 -0.081 0.000 0.986 166 Y CA -0.336 57.713 58.100 -0.085 0.000 1.175 166 Y CB 0.719 39.114 38.460 -0.108 0.000 1.152 166 Y HN 0.679 nan 8.280 nan 0.000 0.511 167 E N 9.508 129.286 120.200 -0.704 0.000 2.114 167 E HA 0.281 4.631 4.350 0.000 0.000 0.266 167 E C -2.589 173.544 176.600 -0.779 0.000 0.896 167 E CA -2.166 53.832 56.400 -0.670 0.000 0.750 167 E CB 1.303 30.750 29.700 -0.421 0.000 1.121 167 E HN 0.470 nan 8.360 nan 0.000 0.413 168 P HA -0.010 nan 4.420 nan 0.000 0.281 168 P C 0.323 177.579 177.300 -0.073 0.000 1.281 168 P CA -0.560 62.343 63.100 -0.327 0.000 0.811 168 P CB 0.718 32.383 31.700 -0.059 0.000 1.154 169 V N -0.504 119.429 119.914 0.032 0.000 5.412 169 V HA -0.207 3.913 4.120 0.000 0.000 0.172 169 V C 0.766 176.884 176.094 0.041 0.000 0.838 169 V CA -0.078 62.263 62.300 0.068 0.000 0.652 169 V CB -2.218 29.638 31.823 0.055 0.000 0.370 169 V HN 0.548 nan 8.190 nan 0.000 0.353 179 T N -2.093 112.473 114.554 0.021 0.000 2.856 179 T HA 0.229 4.580 4.350 0.000 0.000 0.306 179 T C -1.936 172.723 174.700 -0.069 0.000 1.062 179 T CA -1.148 60.942 62.100 -0.016 0.000 1.083 179 T CB 1.001 69.866 68.868 -0.005 0.000 0.984 179 T HN 0.371 nan 8.240 nan 0.000 0.542 180 P HA -0.203 nan 4.420 nan 0.000 0.217 180 P C 1.699 178.935 177.300 -0.107 0.000 1.162 180 P CA 1.369 64.398 63.100 -0.118 0.000 0.901 180 P CB -0.048 31.604 31.700 -0.079 0.000 0.793 181 Q N -0.499 119.263 119.800 -0.064 0.000 2.133 181 Q HA -0.228 4.112 4.340 0.000 0.000 0.208 181 Q C 2.290 178.270 176.000 -0.033 0.000 0.991 181 Q CA 1.779 57.555 55.803 -0.046 0.000 0.867 181 Q CB -1.123 27.599 28.738 -0.026 0.000 0.911 181 Q HN 0.460 nan 8.270 nan 0.000 0.417 182 Q N -0.590 119.201 119.800 -0.015 0.000 2.079 182 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 182 Q C 2.103 178.129 176.000 0.043 0.000 0.974 182 Q CA 1.250 57.069 55.803 0.026 0.000 0.840 182 Q CB -0.238 28.535 28.738 0.059 0.000 0.898 182 Q HN 0.464 nan 8.270 nan 0.000 0.430 183 A N 0.759 123.570 122.820 -0.015 0.000 1.873 183 A HA -0.270 4.051 4.320 0.000 0.000 0.215 183 A C 2.049 179.580 177.584 -0.088 0.000 1.186 183 A CA 1.685 53.703 52.037 -0.033 0.000 0.616 183 A CB -0.619 18.128 19.000 -0.421 0.000 0.823 183 A HN 0.277 nan 8.150 nan 0.000 0.442 184 Q N 0.349 120.063 119.800 -0.144 0.000 2.077 184 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 184 Q C 1.782 177.762 176.000 -0.034 0.000 0.989 184 Q CA 2.518 58.252 55.803 -0.114 0.000 0.853 184 Q CB -0.518 28.157 28.738 -0.106 0.000 0.907 184 Q HN 0.751 nan 8.270 nan 0.000 0.418 185 E N -0.660 119.524 120.200 -0.027 0.000 2.077 185 E HA -0.186 4.164 4.350 0.000 0.000 0.193 185 E C 1.841 178.414 176.600 -0.045 0.000 0.989 185 E CA 0.995 57.382 56.400 -0.023 0.000 0.800 185 E CB -0.233 29.459 29.700 -0.013 0.000 0.746 185 E HN 0.517 nan 8.360 nan 0.000 0.452 186 A N 0.890 123.662 122.820 -0.080 0.000 1.873 186 A HA -0.186 4.134 4.320 0.000 0.000 0.215 186 A C 1.838 179.277 177.584 -0.242 0.000 1.186 186 A CA 1.266 53.131 52.037 -0.287 0.000 0.616 186 A CB -0.730 17.868 19.000 -0.670 0.000 0.823 186 A HN 0.303 nan 8.150 nan 0.000 0.442 187 H N -0.720 118.211 119.070 -0.232 0.000 2.353 187 H HA -0.083 4.473 4.556 0.000 0.000 0.300 187 H C 2.538 177.817 175.328 -0.082 0.000 1.090 187 H CA 1.129 57.104 56.048 -0.122 0.000 1.327 187 H CB -0.018 29.715 29.762 -0.048 0.000 1.383 187 H HN 0.557 nan 8.280 nan 0.000 0.508 188 A N 1.107 123.957 122.820 0.049 0.000 1.930 188 A HA -0.130 4.190 4.320 0.000 0.000 0.217 188 A C 2.422 180.007 177.584 0.003 0.000 1.175 188 A CA 1.065 53.111 52.037 0.015 0.000 0.627 188 A CB -0.605 18.394 19.000 -0.001 0.000 0.815 188 A HN 0.308 nan 8.150 nan 0.000 0.443 189 L N -0.180 121.031 121.223 -0.020 0.000 2.056 189 L HA -0.081 4.259 4.340 0.000 0.000 0.207 189 L C 2.206 179.086 176.870 0.017 0.000 1.078 189 L CA 1.711 56.544 54.840 -0.011 0.000 0.749 189 L CB -0.320 41.710 42.059 -0.049 0.000 0.901 189 L HN 0.418 nan 8.230 nan 0.000 0.433 190 I N -0.724 119.825 120.570 -0.035 0.000 2.179 190 I HA -0.283 3.887 4.170 0.000 0.000 0.242 190 I C 2.752 178.922 176.117 0.089 0.000 1.088 190 I CA 1.456 62.755 61.300 -0.002 0.000 1.357 190 I CB -0.402 37.542 38.000 -0.093 0.000 1.051 190 I HN 0.242 nan 8.210 nan 0.000 0.409 191 R N 0.375 120.902 120.500 0.044 0.000 2.091 191 R HA -0.198 4.142 4.340 0.000 0.000 0.238 191 R C 2.564 178.884 176.300 0.034 0.000 1.136 191 R CA 1.832 57.955 56.100 0.039 0.000 0.959 191 R CB -0.251 30.061 30.300 0.020 0.000 0.856 191 R HN 0.248 nan 8.270 nan 0.000 0.437 192 S N -0.472 115.253 115.700 0.041 0.000 2.368 192 S HA -0.203 4.267 4.470 0.000 0.000 0.225 192 S C 1.550 176.173 174.600 0.038 0.000 1.030 192 S CA 1.388 59.602 58.200 0.023 0.000 0.999 192 S CB -0.358 62.859 63.200 0.029 0.000 0.844 192 S HN 0.616 nan 8.310 nan 0.000 0.459 193 W N 1.525 122.782 121.300 -0.071 0.000 2.381 193 W HA -0.087 4.573 4.660 0.001 0.000 0.301 193 W C 1.959 178.411 176.519 -0.113 0.000 1.205 193 W CA 1.453 58.754 57.345 -0.073 0.000 1.285 193 W CB -0.472 28.956 29.460 -0.054 0.000 1.133 193 W HN 0.098 nan 8.180 nan 0.000 0.521 194 V N 0.005 119.999 119.914 0.135 0.000 2.295 194 V HA -0.329 3.792 4.120 0.000 0.000 0.246 194 V C 2.463 178.368 176.094 -0.315 0.000 1.049 194 V CA 2.149 64.367 62.300 -0.136 0.000 1.024 194 V CB -1.459 30.312 31.823 -0.087 0.000 0.648 194 V HN 0.321 nan 8.190 nan 0.000 0.447 195 S N -0.583 114.999 115.700 -0.198 0.000 2.365 195 S HA -0.268 4.202 4.470 0.000 0.000 0.225 195 S C 2.324 176.775 174.600 -0.248 0.000 1.039 195 S CA 2.353 60.437 58.200 -0.194 0.000 1.033 195 S CB -0.394 62.734 63.200 -0.120 0.000 0.887 195 S HN 0.593 nan 8.310 nan 0.000 0.447 196 S N -0.059 115.465 115.700 -0.292 0.000 2.357 196 S HA 0.033 4.503 4.470 0.000 0.000 0.221 196 S C 1.844 176.190 174.600 -0.423 0.000 1.031 196 S CA 0.889 58.900 58.200 -0.316 0.000 0.982 196 S CB -0.219 62.801 63.200 -0.300 0.000 0.853 196 S HN 0.428 nan 8.310 nan 0.000 0.458 197 K N 0.441 120.435 120.400 -0.676 0.000 2.308 197 K HA 0.293 4.613 4.320 0.000 0.000 0.197 197 K C 1.775 178.048 176.600 -0.545 0.000 1.049 197 K CA 0.386 56.231 56.287 -0.736 0.000 0.991 197 K CB -0.012 31.649 32.500 -1.398 0.000 0.836 197 K HN 0.419 nan 8.250 nan 0.000 0.500 198 I N -0.782 119.450 120.570 -0.563 0.000 3.194 198 I HA 0.204 4.374 4.170 0.000 0.000 0.271 198 I C 0.918 176.821 176.117 -0.356 0.000 1.150 198 I CA 0.481 61.489 61.300 -0.487 0.000 1.440 198 I CB -0.381 37.135 38.000 -0.806 0.000 1.276 198 I HN 0.069 nan 8.210 nan 0.000 0.457 199 G N 0.210 108.812 108.800 -0.330 0.000 2.329 199 G HA2 0.291 4.252 3.960 0.000 0.000 0.308 199 G HA3 0.291 4.252 3.960 0.000 0.000 0.308 199 G C 0.241 175.027 174.900 -0.191 0.000 1.587 199 G CA -0.190 44.777 45.100 -0.222 0.000 0.978 199 G HN 0.188 nan 8.290 nan 0.000 0.685 200 A N 0.364 123.102 122.820 -0.137 0.000 1.969 200 A HA 0.082 4.402 4.320 0.000 0.000 0.218 200 A C 2.144 179.679 177.584 -0.082 0.000 1.169 200 A CA 2.539 54.514 52.037 -0.103 0.000 0.635 200 A CB -0.512 18.440 19.000 -0.079 0.000 0.810 200 A HN 1.076 nan 8.150 nan 0.000 0.445 201 D N 0.379 120.733 120.400 -0.076 0.000 2.084 201 D HA -0.147 4.494 4.640 0.000 0.000 0.194 201 D C 1.774 178.043 176.300 -0.051 0.000 0.990 201 D CA 1.722 55.691 54.000 -0.052 0.000 0.826 201 D CB -1.258 39.518 40.800 -0.040 0.000 0.971 201 D HN 0.208 nan 8.370 nan 0.000 0.453 202 V N 1.384 121.245 119.914 -0.089 0.000 2.332 202 V HA -0.224 3.896 4.120 0.000 0.000 0.248 202 V C 2.828 178.874 176.094 -0.081 0.000 1.055 202 V CA 2.061 64.304 62.300 -0.094 0.000 1.038 202 V CB -1.036 30.639 31.823 -0.247 0.000 0.651 202 V HN 0.430 nan 8.190 nan 0.000 0.450 203 A N 0.319 123.069 122.820 -0.117 0.000 1.930 203 A HA -0.040 4.280 4.320 0.000 0.000 0.217 203 A C 2.413 179.982 177.584 -0.024 0.000 1.175 203 A CA 1.750 53.742 52.037 -0.077 0.000 0.627 203 A CB -1.105 17.837 19.000 -0.096 0.000 0.815 203 A HN 0.527 nan 8.150 nan 0.000 0.443 204 G N -0.424 108.361 108.800 -0.024 0.000 2.421 204 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 204 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 204 G C 1.326 176.237 174.900 0.017 0.000 1.171 204 G CA 0.962 46.059 45.100 -0.006 0.000 0.775 204 G HN 0.476 nan 8.290 nan 0.000 0.543 205 E N -0.320 119.896 120.200 0.027 0.000 2.358 205 E HA 0.060 4.410 4.350 0.000 0.000 0.195 205 E C 0.709 177.357 176.600 0.080 0.000 1.010 205 E CA -0.324 56.108 56.400 0.053 0.000 0.856 205 E CB -0.093 29.642 29.700 0.058 0.000 0.795 205 E HN 0.331 nan 8.360 nan 0.000 0.504 206 L N 2.157 123.431 121.223 0.085 0.000 2.410 206 L HA 0.083 4.423 4.340 0.000 0.000 0.273 206 L C -0.263 176.674 176.870 0.111 0.000 1.144 206 L CA -0.054 54.863 54.840 0.127 0.000 0.863 206 L CB 0.394 42.539 42.059 0.144 0.000 1.140 206 L HN -0.278 nan 8.230 nan 0.000 0.463 207 R N 6.081 126.656 120.500 0.125 0.000 2.267 207 R HA 0.450 4.791 4.340 0.000 0.000 0.319 207 R C -0.743 175.625 176.300 0.113 0.000 1.067 207 R CA 0.180 56.351 56.100 0.119 0.000 0.936 207 R CB 0.242 30.623 30.300 0.135 0.000 1.006 207 R HN 0.596 nan 8.270 nan 0.000 0.452 208 I N 5.224 125.855 120.570 0.100 0.000 2.354 208 I HA 0.242 4.412 4.170 0.000 0.000 0.286 208 I C -0.326 175.882 176.117 0.152 0.000 1.007 208 I CA -0.559 60.769 61.300 0.047 0.000 1.167 208 I CB 0.816 38.771 38.000 -0.074 0.000 1.320 208 I HN 0.315 nan 8.210 nan 0.000 0.458 209 L N 5.886 127.200 121.223 0.151 0.000 2.312 209 L HA 0.336 4.676 4.340 0.000 0.000 0.281 209 L C -0.414 176.686 176.870 0.384 0.000 1.070 209 L CA -0.802 54.167 54.840 0.215 0.000 0.805 209 L CB 0.803 42.956 42.059 0.156 0.000 1.174 209 L HN 0.455 nan 8.230 nan 0.000 0.434 210 Y N 1.412 121.905 120.300 0.321 0.000 2.402 210 Y HA 0.374 4.924 4.550 0.000 0.000 0.333 210 Y C 0.813 176.938 175.900 0.375 0.000 1.076 210 Y CA -0.454 57.910 58.100 0.441 0.000 1.299 210 Y CB 1.357 40.029 38.460 0.353 0.000 1.197 210 Y HN 0.587 nan 8.280 nan 0.000 0.517 211 G N 4.114 112.662 108.800 -0.420 0.000 4.100 211 G HA2 0.349 4.309 3.960 0.000 0.000 0.294 211 G HA3 0.349 4.309 3.960 0.000 0.000 0.294 211 G C 0.365 174.962 174.900 -0.504 0.000 1.040 211 G CA 0.122 45.034 45.100 -0.313 0.000 0.829 211 G HN 1.035 nan 8.290 nan 0.000 0.505 212 G N 0.090 108.272 108.800 -1.030 0.000 2.531 212 G HA2 0.377 4.337 3.960 0.000 0.000 0.253 212 G HA3 0.377 4.337 3.960 0.000 0.000 0.253 212 G C 0.173 174.994 174.900 -0.132 0.000 1.439 212 G CA -0.184 44.613 45.100 -0.505 0.000 1.056 212 G HN 0.247 nan 8.290 nan 0.000 0.555 213 S N -0.512 115.225 115.700 0.060 0.000 2.429 213 S HA 0.297 4.767 4.470 0.000 0.000 0.292 213 S C -0.165 174.534 174.600 0.165 0.000 1.183 213 S CA -0.408 57.854 58.200 0.102 0.000 1.088 213 S CB -0.467 62.786 63.200 0.088 0.000 1.018 213 S HN 1.044 nan 8.310 nan 0.000 0.511 214 V N 5.849 125.832 119.914 0.115 0.000 2.555 214 V HA 0.840 4.960 4.120 0.000 0.000 0.302 214 V C -0.780 175.315 176.094 0.001 0.000 1.038 214 V CA -0.706 61.622 62.300 0.046 0.000 0.887 214 V CB 1.850 33.642 31.823 -0.051 0.000 0.991 214 V HN 1.000 nan 8.190 nan 0.000 0.434 215 N N 3.906 122.585 118.700 -0.036 0.000 3.102 215 N HA 0.611 5.351 4.740 0.000 0.000 0.299 215 N C 0.833 176.308 175.510 -0.058 0.000 1.482 215 N CA -0.210 52.831 53.050 -0.015 0.000 0.785 215 N CB 1.074 39.569 38.487 0.014 0.000 1.680 215 N HN 0.605 nan 8.380 nan 0.000 0.594 216 G N -0.565 108.221 108.800 -0.024 0.000 2.448 216 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 216 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 216 G C 0.930 175.807 174.900 -0.038 0.000 1.127 216 G CA 0.918 45.996 45.100 -0.036 0.000 0.766 216 G HN 0.514 nan 8.290 nan 0.000 0.552 217 K N 1.293 121.680 120.400 -0.023 0.000 2.007 217 K HA -0.040 4.280 4.320 0.000 0.000 0.206 217 K C 2.156 178.744 176.600 -0.021 0.000 1.047 217 K CA 1.504 57.782 56.287 -0.014 0.000 0.937 217 K CB -0.240 32.259 32.500 -0.002 0.000 0.718 217 K HN 0.501 nan 8.250 nan 0.000 0.438 218 N N 0.128 118.810 118.700 -0.028 0.000 2.373 218 N HA 0.107 4.847 4.740 0.000 0.000 0.181 218 N C 1.405 176.891 175.510 -0.040 0.000 1.082 218 N CA 0.772 53.809 53.050 -0.021 0.000 0.885 218 N CB -0.141 38.346 38.487 -0.001 0.000 0.977 218 N HN 0.081 nan 8.380 nan 0.000 0.462 219 A N 1.219 123.965 122.820 -0.124 0.000 1.917 219 A HA -0.194 4.126 4.320 0.000 0.000 0.219 219 A C 2.326 179.950 177.584 0.067 0.000 1.182 219 A CA 1.773 53.656 52.037 -0.256 0.000 0.633 219 A CB -0.662 18.063 19.000 -0.458 0.000 0.819 219 A HN 0.286 nan 8.150 nan 0.000 0.448 220 R N 0.136 120.669 120.500 0.054 0.000 2.073 220 R HA -0.109 4.231 4.340 0.000 0.000 0.234 220 R C 2.407 178.790 176.300 0.137 0.000 1.134 220 R CA 2.648 58.815 56.100 0.111 0.000 0.952 220 R CB -1.369 28.958 30.300 0.044 0.000 0.850 220 R HN 0.624 nan 8.270 nan 0.000 0.433 221 T N -1.681 112.920 114.554 0.078 0.000 2.995 221 T HA 0.005 4.355 4.350 0.000 0.000 0.269 221 T C 2.011 176.738 174.700 0.044 0.000 1.091 221 T CA 0.965 63.093 62.100 0.047 0.000 1.128 221 T CB -0.228 68.648 68.868 0.013 0.000 0.891 221 T HN 0.197 nan 8.240 nan 0.000 0.492 222 L N -0.966 120.314 121.223 0.095 0.000 2.072 222 L HA 0.074 4.415 4.340 0.000 0.000 0.205 222 L C 2.564 179.500 176.870 0.109 0.000 1.079 222 L CA 1.346 56.233 54.840 0.077 0.000 0.752 222 L CB -0.564 41.600 42.059 0.177 0.000 0.906 222 L HN 0.216 nan 8.230 nan 0.000 0.436 223 Y N 0.704 121.115 120.300 0.184 0.000 2.224 223 Y HA -0.258 4.292 4.550 0.000 0.000 0.289 223 Y C 2.682 178.568 175.900 -0.024 0.000 1.146 223 Y CA 1.258 59.383 58.100 0.043 0.000 1.182 223 Y CB -0.025 38.512 38.460 0.127 0.000 0.983 223 Y HN 0.187 nan 8.280 nan 0.000 0.524 224 Q N 0.319 120.118 119.800 -0.002 0.000 2.248 224 Q HA -0.172 4.168 4.340 0.000 0.000 0.208 224 Q C 0.482 176.386 176.000 -0.160 0.000 0.984 224 Q CA 1.005 56.764 55.803 -0.074 0.000 0.875 224 Q CB -0.606 28.126 28.738 -0.010 0.000 0.910 224 Q HN 0.499 nan 8.270 nan 0.000 0.433 225 Q N 0.728 120.417 119.800 -0.185 0.000 2.330 225 Q HA -0.007 4.333 4.340 0.000 0.000 0.279 225 Q C 1.098 176.961 176.000 -0.228 0.000 1.024 225 Q CA 0.190 55.880 55.803 -0.190 0.000 0.900 225 Q CB 0.508 29.124 28.738 -0.205 0.000 1.221 225 Q HN 0.039 nan 8.270 nan 0.000 0.396 226 R N 1.595 122.000 120.500 -0.159 0.000 2.117 226 R HA -0.132 4.209 4.340 0.000 0.000 0.243 226 R C 0.459 176.682 176.300 -0.129 0.000 1.143 226 R CA 1.633 57.653 56.100 -0.135 0.000 0.968 226 R CB 0.270 30.520 30.300 -0.084 0.000 0.863 226 R HN 0.603 nan 8.270 nan 0.000 0.444 227 D N -0.736 119.601 120.400 -0.104 0.000 2.424 227 D HA 0.080 4.720 4.640 0.000 0.000 0.220 227 D C -0.708 175.615 176.300 0.038 0.000 1.150 227 D CA 0.056 54.044 54.000 -0.019 0.000 0.831 227 D CB 0.805 41.635 40.800 0.049 0.000 0.981 227 D HN -0.061 nan 8.370 nan 0.000 0.500 228 V N 1.560 121.374 119.914 -0.166 0.000 2.383 228 V HA 0.170 4.290 4.120 0.000 0.000 0.275 228 V C 0.562 176.496 176.094 -0.267 0.000 1.036 228 V CA -0.376 61.795 62.300 -0.216 0.000 0.889 228 V CB 1.214 32.785 31.823 -0.420 0.000 0.985 228 V HN 0.022 nan 8.190 nan 0.000 0.459 229 N N 3.503 122.183 118.700 -0.034 0.000 2.234 229 N HA 0.524 5.264 4.740 0.000 0.000 0.227 229 N C 0.505 176.106 175.510 0.151 0.000 1.151 229 N CA 0.335 53.431 53.050 0.077 0.000 0.865 229 N CB 1.101 39.645 38.487 0.095 0.000 1.066 229 N HN 0.934 nan 8.380 nan 0.000 0.515 230 G N 0.287 109.058 108.800 -0.048 0.000 2.270 230 G HA2 0.047 4.007 3.960 0.000 0.000 0.268 230 G HA3 0.047 4.007 3.960 0.000 0.000 0.268 230 G C -1.891 172.617 174.900 -0.653 0.000 1.312 230 G CA -1.018 43.888 45.100 -0.324 0.000 1.050 230 G HN 0.043 nan 8.290 nan 0.000 0.474 231 F N -0.869 119.202 119.950 0.202 0.000 2.601 231 F HA 0.705 5.233 4.527 0.000 0.000 0.309 231 F C -0.333 175.565 175.800 0.162 0.000 1.089 231 F CA -0.784 57.340 58.000 0.206 0.000 0.940 231 F CB 2.206 41.322 39.000 0.193 0.000 1.273 231 F HN 0.490 nan 8.300 nan 0.000 0.450 232 L N 3.819 125.237 121.223 0.325 0.000 2.277 232 L HA 0.723 5.064 4.340 0.000 0.000 0.284 232 L C -1.133 175.869 176.870 0.221 0.000 1.028 232 L CA -0.514 54.459 54.840 0.222 0.000 0.835 232 L CB 0.794 42.938 42.059 0.140 0.000 1.215 232 L HN 0.391 nan 8.230 nan 0.000 0.425 233 V N 5.431 125.492 119.914 0.246 0.000 2.472 233 V HA 0.712 4.832 4.120 0.000 0.000 0.290 233 V C 0.819 177.013 176.094 0.166 0.000 1.037 233 V CA 0.100 62.536 62.300 0.227 0.000 0.908 233 V CB 0.931 32.961 31.823 0.346 0.000 0.985 233 V HN 0.847 nan 8.190 nan 0.000 0.454 234 G N 2.624 111.515 108.800 0.152 0.000 2.992 234 G HA2 0.332 4.293 3.960 0.000 0.000 0.195 234 G HA3 0.332 4.293 3.960 0.000 0.000 0.195 234 G C 1.383 176.366 174.900 0.138 0.000 2.032 234 G CA 0.511 45.697 45.100 0.144 0.000 0.831 234 G HN 0.922 nan 8.290 nan 0.000 0.647 235 G N 0.999 109.866 108.800 0.111 0.000 2.556 235 G HA2 -0.070 3.890 3.960 0.000 0.000 0.220 235 G HA3 -0.070 3.890 3.960 0.000 0.000 0.220 235 G C 1.972 176.932 174.900 0.100 0.000 1.156 235 G CA 2.091 47.244 45.100 0.089 0.000 0.766 235 G HN 0.924 nan 8.290 nan 0.000 0.583 236 A N 0.739 123.633 122.820 0.123 0.000 2.172 236 A HA 0.110 4.431 4.320 0.000 0.000 0.216 236 A C 2.563 180.288 177.584 0.234 0.000 1.154 236 A CA 2.108 54.237 52.037 0.153 0.000 0.701 236 A CB -0.455 18.631 19.000 0.143 0.000 0.789 236 A HN 0.832 nan 8.150 nan 0.000 0.465 237 S N -1.274 114.557 115.700 0.219 0.000 2.562 237 S HA 0.086 4.556 4.470 0.000 0.000 0.221 237 S C 1.271 176.030 174.600 0.265 0.000 0.975 237 S CA 0.499 58.791 58.200 0.153 0.000 0.918 237 S CB -0.168 62.988 63.200 -0.073 0.000 0.772 237 S HN 0.198 nan 8.310 nan 0.000 0.531 238 L N 1.009 122.304 121.223 0.120 0.000 2.509 238 L HA 0.430 4.770 4.340 0.000 0.000 0.222 238 L C 0.568 177.401 176.870 -0.062 0.000 1.123 238 L CA 0.845 55.621 54.840 -0.106 0.000 0.856 238 L CB -0.662 41.310 42.059 -0.144 0.000 0.985 238 L HN 0.368 nan 8.230 nan 0.000 0.456 239 K N -1.113 119.330 120.400 0.073 0.000 2.238 239 K HA 0.392 4.713 4.320 0.000 0.000 0.239 239 K C -1.760 174.945 176.600 0.175 0.000 0.987 239 K CA -1.906 54.425 56.287 0.073 0.000 0.857 239 K CB 0.355 32.893 32.500 0.064 0.000 1.154 239 K HN -0.392 nan 8.250 nan 0.000 0.439 240 P HA -0.290 nan 4.420 nan 0.000 0.217 240 P C 0.808 178.242 177.300 0.224 0.000 1.148 240 P CA 1.437 64.642 63.100 0.174 0.000 0.834 240 P CB 0.085 31.839 31.700 0.090 0.000 0.783 241 E N -1.331 118.978 120.200 0.180 0.000 2.409 241 E HA -0.198 4.152 4.350 0.000 0.000 0.198 241 E C 1.643 178.349 176.600 0.176 0.000 1.024 241 E CA 0.305 56.790 56.400 0.142 0.000 0.861 241 E CB -1.098 28.657 29.700 0.092 0.000 0.788 241 E HN 0.192 nan 8.360 nan 0.000 0.521 242 F N 1.788 121.820 119.950 0.138 0.000 2.202 242 F HA -0.185 4.342 4.527 0.001 0.000 0.301 242 F C 1.898 177.726 175.800 0.046 0.000 1.082 242 F CA 1.109 59.174 58.000 0.110 0.000 1.313 242 F CB -0.098 39.029 39.000 0.212 0.000 1.024 242 F HN -0.110 nan 8.300 nan 0.000 0.495 243 V N 0.425 120.399 119.914 0.101 0.000 2.332 243 V HA -0.320 3.801 4.120 0.000 0.000 0.248 243 V C 2.087 178.123 176.094 -0.097 0.000 1.055 243 V CA 2.264 64.556 62.300 -0.012 0.000 1.038 243 V CB -0.694 31.213 31.823 0.140 0.000 0.651 243 V HN 0.289 nan 8.190 nan 0.000 0.450 244 D N -0.103 120.267 120.400 -0.051 0.000 2.178 244 D HA -0.100 4.541 4.640 0.000 0.000 0.201 244 D C 2.062 178.281 176.300 -0.134 0.000 0.980 244 D CA 1.235 55.197 54.000 -0.065 0.000 0.842 244 D CB -0.099 40.685 40.800 -0.027 0.000 0.948 244 D HN 0.424 nan 8.370 nan 0.000 0.472 245 I N 0.754 121.191 120.570 -0.221 0.000 2.202 245 I HA -0.210 3.960 4.170 0.000 0.000 0.242 245 I C 2.438 178.371 176.117 -0.308 0.000 1.091 245 I CA 0.634 61.749 61.300 -0.309 0.000 1.368 245 I CB -0.181 37.603 38.000 -0.361 0.000 1.058 245 I HN -0.077 nan 8.210 nan 0.000 0.410 246 I N 0.798 121.084 120.570 -0.473 0.000 2.118 246 I HA -0.328 3.842 4.170 0.000 0.000 0.241 246 I C 2.488 178.539 176.117 -0.110 0.000 1.070 246 I CA 1.537 62.618 61.300 -0.364 0.000 1.327 246 I CB -0.376 37.349 38.000 -0.459 0.000 1.034 246 I HN 0.110 nan 8.210 nan 0.000 0.405 247 K N 0.974 121.328 120.400 -0.076 0.000 2.152 247 K HA -0.095 4.225 4.320 0.000 0.000 0.206 247 K C 1.980 178.529 176.600 -0.086 0.000 1.048 247 K CA 1.348 57.636 56.287 0.001 0.000 0.933 247 K CB -0.484 32.006 32.500 -0.017 0.000 0.721 247 K HN 0.364 nan 8.250 nan 0.000 0.447 248 A N 0.317 123.079 122.820 -0.097 0.000 2.216 248 A HA -0.090 4.230 4.320 0.000 0.000 0.214 248 A C 1.579 179.042 177.584 -0.202 0.000 1.160 248 A CA 1.631 53.621 52.037 -0.078 0.000 0.725 248 A CB -0.844 18.145 19.000 -0.018 0.000 0.784 248 A HN 0.413 nan 8.150 nan 0.000 0.472 249 T N -1.861 112.462 114.554 -0.385 0.000 3.324 249 T HA 0.298 4.648 4.350 0.000 0.000 0.250 249 T C 0.438 174.600 174.700 -0.897 0.000 1.059 249 T CA -0.286 61.219 62.100 -0.991 0.000 0.951 249 T CB -0.364 68.142 68.868 -0.602 0.000 1.030 249 T HN 0.588 nan 8.240 nan 0.000 0.576 250 Q N 0.000 119.390 119.800 -0.684 0.000 2.315 250 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 250 Q CA 0.000 55.463 55.803 -0.566 0.000 1.022 250 Q CB 0.000 28.476 28.738 -0.436 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481