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 1trd_1_A 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 VVIAYEPVWA IGTGKVATPQ 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 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 3 K N 2.040 122.438 120.400 -0.003 0.000 2.154 3 K HA 0.588 4.908 4.320 -0.001 0.000 0.264 3 K C -2.175 174.450 176.600 0.041 0.000 1.008 3 K CA -1.395 54.897 56.287 0.008 0.000 0.937 3 K CB 0.345 32.844 32.500 -0.003 0.000 1.002 3 K HN 0.291 nan 8.250 nan 0.000 0.469 4 P HA 0.065 nan 4.420 nan 0.000 0.284 4 P C -1.255 176.099 177.300 0.090 0.000 1.292 4 P CA -0.764 62.376 63.100 0.067 0.000 0.800 4 P CB 0.414 32.157 31.700 0.071 0.000 1.188 5 Q N 1.166 121.017 119.800 0.085 0.000 2.274 5 Q HA 0.100 4.440 4.340 -0.001 0.000 0.280 5 Q C -2.036 174.018 176.000 0.091 0.000 1.047 5 Q CA -1.303 54.550 55.803 0.083 0.000 0.907 5 Q CB -0.006 28.770 28.738 0.064 0.000 1.171 5 Q HN 0.195 nan 8.270 nan 0.000 0.381 6 P HA 0.224 nan 4.420 nan 0.000 0.274 6 P C -0.795 176.502 177.300 -0.005 0.000 1.246 6 P CA 0.002 63.147 63.100 0.075 0.000 0.795 6 P CB 0.744 32.449 31.700 0.009 0.000 1.006 7 I N -0.121 120.438 120.570 -0.019 0.000 2.647 7 I HA 0.536 4.705 4.170 -0.001 0.000 0.295 7 I C -0.484 175.591 176.117 -0.071 0.000 1.078 7 I CA -0.853 60.414 61.300 -0.056 0.000 1.048 7 I CB 2.250 40.264 38.000 0.024 0.000 1.239 7 I HN 0.242 nan 8.210 nan 0.000 0.421 8 A N 4.858 127.607 122.820 -0.119 0.000 2.431 8 A HA 0.855 5.174 4.320 -0.001 0.000 0.318 8 A C -0.425 177.201 177.584 0.070 0.000 1.330 8 A CA -0.478 51.529 52.037 -0.050 0.000 0.804 8 A CB 0.586 19.406 19.000 -0.299 0.000 1.135 8 A HN 0.720 nan 8.150 nan 0.000 0.483 9 A N 1.988 124.902 122.820 0.157 0.000 2.276 9 A HA 0.737 5.056 4.320 -0.001 0.000 0.316 9 A C 0.432 178.082 177.584 0.110 0.000 1.229 9 A CA 0.068 52.155 52.037 0.084 0.000 0.851 9 A CB 0.594 19.620 19.000 0.043 0.000 1.165 9 A HN 1.866 nan 8.150 nan 0.000 0.513 10 A N 3.033 125.753 122.820 -0.167 0.000 2.309 10 A HA 0.500 4.820 4.320 -0.001 0.000 0.290 10 A C 0.101 177.457 177.584 -0.379 0.000 1.206 10 A CA -0.514 51.237 52.037 -0.476 0.000 0.850 10 A CB -0.156 18.203 19.000 -1.067 0.000 1.118 10 A HN 0.745 nan 8.150 nan 0.000 0.523 11 N N 3.198 121.801 118.700 -0.162 0.000 2.678 11 N HA 0.128 4.868 4.740 -0.001 0.000 0.231 11 N C 0.165 175.694 175.510 0.033 0.000 1.038 11 N CA -0.674 52.312 53.050 -0.106 0.000 0.932 11 N CB 0.084 38.540 38.487 -0.052 0.000 1.176 11 N HN 0.695 nan 8.380 nan 0.000 0.511 12 W N 3.368 124.612 121.300 -0.092 0.000 2.611 12 W HA 0.045 4.705 4.660 -0.001 0.000 0.251 12 W C 1.130 177.610 176.519 -0.064 0.000 1.265 12 W CA -0.144 57.157 57.345 -0.073 0.000 1.295 12 W CB -0.446 28.982 29.460 -0.052 0.000 1.129 12 W HN 0.486 nan 8.180 nan 0.000 0.630 13 K N -0.967 119.494 120.400 0.102 0.000 1.939 13 K HA -0.358 3.961 4.320 -0.001 0.000 0.165 13 K C 0.384 177.013 176.600 0.048 0.000 1.508 13 K CA 1.490 57.786 56.287 0.015 0.000 0.525 13 K CB -1.758 30.743 32.500 0.002 0.000 0.615 13 K HN 0.091 nan 8.250 nan 0.000 0.888 14 C N 3.961 123.284 119.300 0.039 0.000 2.478 14 C HA 0.340 4.800 4.460 -0.001 0.000 0.471 14 C C -0.613 174.401 174.990 0.040 0.000 1.146 14 C CA -0.341 58.699 59.018 0.037 0.000 1.532 14 C CB -2.152 25.607 27.740 0.030 0.000 1.622 14 C HN 0.381 nan 8.230 nan 0.000 0.568 15 N N 1.101 119.836 118.700 0.058 0.000 2.732 15 N HA 0.740 5.479 4.740 -0.001 0.000 0.259 15 N C -0.502 175.031 175.510 0.038 0.000 1.402 15 N CA 0.353 53.416 53.050 0.022 0.000 0.829 15 N CB 2.061 40.531 38.487 -0.028 0.000 1.495 15 N HN 0.767 nan 8.380 nan 0.000 0.511 16 G N -0.175 108.610 108.800 -0.026 0.000 2.406 16 G HA2 0.255 4.214 3.960 -0.001 0.000 0.680 16 G HA3 0.255 4.214 3.960 -0.001 0.000 0.680 16 G C -1.264 173.618 174.900 -0.031 0.000 1.338 16 G CA -0.208 44.824 45.100 -0.113 0.000 0.941 16 G HN 0.975 nan 8.290 nan 0.000 0.633 17 S N -0.961 114.630 115.700 -0.183 0.000 2.671 17 S HA 0.640 5.110 4.470 -0.001 0.000 0.277 17 S C 0.837 175.313 174.600 -0.206 0.000 1.165 17 S CA 0.101 58.235 58.200 -0.111 0.000 0.822 17 S CB 1.906 65.064 63.200 -0.069 0.000 1.150 17 S HN 0.827 nan 8.310 nan 0.000 0.479 18 Q N -0.060 119.681 119.800 -0.097 0.000 2.061 18 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 18 Q C 1.805 177.727 176.000 -0.131 0.000 0.984 18 Q CA 1.634 57.375 55.803 -0.102 0.000 0.846 18 Q CB -0.272 28.451 28.738 -0.026 0.000 0.902 18 Q HN 0.641 nan 8.270 nan 0.000 0.421 19 Q N 0.186 119.919 119.800 -0.112 0.000 2.049 19 Q HA -0.117 4.222 4.340 -0.001 0.000 0.198 19 Q C 2.304 178.213 176.000 -0.152 0.000 0.971 19 Q CA 1.831 57.568 55.803 -0.109 0.000 0.833 19 Q CB -0.181 28.507 28.738 -0.083 0.000 0.896 19 Q HN 0.404 nan 8.270 nan 0.000 0.434 20 S N 0.244 115.837 115.700 -0.179 0.000 2.356 20 S HA -0.082 4.388 4.470 -0.001 0.000 0.223 20 S C 2.115 176.526 174.600 -0.313 0.000 1.032 20 S CA 0.991 59.057 58.200 -0.224 0.000 1.005 20 S CB -0.650 62.418 63.200 -0.219 0.000 0.867 20 S HN 0.399 nan 8.310 nan 0.000 0.449 21 L N 1.292 122.287 121.223 -0.380 0.000 2.191 21 L HA -0.036 4.303 4.340 -0.001 0.000 0.212 21 L C 2.850 179.535 176.870 -0.308 0.000 1.103 21 L CA 1.116 55.673 54.840 -0.472 0.000 0.769 21 L CB -0.986 40.748 42.059 -0.542 0.000 0.908 21 L HN 0.398 nan 8.230 nan 0.000 0.438 22 S N -0.319 115.246 115.700 -0.226 0.000 2.355 22 S HA -0.164 4.305 4.470 -0.001 0.000 0.222 22 S C 1.813 176.310 174.600 -0.171 0.000 1.031 22 S CA 1.068 59.173 58.200 -0.158 0.000 0.993 22 S CB -0.067 63.065 63.200 -0.112 0.000 0.859 22 S HN 0.422 nan 8.310 nan 0.000 0.453 23 E N 0.537 120.626 120.200 -0.185 0.000 2.048 23 E HA -0.200 4.150 4.350 -0.001 0.000 0.202 23 E C 2.078 178.531 176.600 -0.246 0.000 1.021 23 E CA 1.178 57.469 56.400 -0.182 0.000 0.825 23 E CB -0.318 29.283 29.700 -0.165 0.000 0.756 23 E HN 0.202 nan 8.360 nan 0.000 0.454 24 L N 1.199 122.215 121.223 -0.344 0.000 1.956 24 L HA -0.210 4.129 4.340 -0.001 0.000 0.216 24 L C 2.376 178.829 176.870 -0.695 0.000 1.073 24 L CA 1.562 56.082 54.840 -0.533 0.000 0.762 24 L CB -0.891 40.812 42.059 -0.594 0.000 0.889 24 L HN 0.194 nan 8.230 nan 0.000 0.433 25 I N -0.394 119.887 120.570 -0.482 0.000 2.399 25 I HA -0.333 3.837 4.170 -0.001 0.000 0.254 25 I C 1.969 177.964 176.117 -0.204 0.000 1.146 25 I CA 1.198 62.313 61.300 -0.308 0.000 1.412 25 I CB -0.462 37.481 38.000 -0.097 0.000 1.076 25 I HN 0.324 nan 8.210 nan 0.000 0.432 26 D N 0.624 120.916 120.400 -0.181 0.000 2.117 26 D HA -0.145 4.495 4.640 -0.001 0.000 0.198 26 D C 2.228 178.484 176.300 -0.073 0.000 0.982 26 D CA 0.845 54.784 54.000 -0.102 0.000 0.828 26 D CB -0.219 40.533 40.800 -0.079 0.000 0.967 26 D HN 0.246 nan 8.370 nan 0.000 0.464 27 L N 0.143 121.290 121.223 -0.126 0.000 1.971 27 L HA -0.249 4.090 4.340 -0.001 0.000 0.215 27 L C 2.297 179.251 176.870 0.139 0.000 1.072 27 L CA 1.579 56.401 54.840 -0.030 0.000 0.758 27 L CB -0.402 41.597 42.059 -0.100 0.000 0.889 27 L HN -0.013 nan 8.230 nan 0.000 0.433 28 F N 0.671 120.620 119.950 -0.001 0.000 2.091 28 F HA -0.264 4.262 4.527 -0.001 0.000 0.299 28 F C 2.567 178.280 175.800 -0.144 0.000 1.103 28 F CA 1.255 59.200 58.000 -0.091 0.000 1.228 28 F CB -1.541 37.246 39.000 -0.354 0.000 0.984 28 F HN 0.302 nan 8.300 nan 0.000 0.477 29 N N -0.390 118.351 118.700 0.068 0.000 2.381 29 N HA -0.103 4.636 4.740 -0.001 0.000 0.182 29 N C 1.509 177.086 175.510 0.112 0.000 1.025 29 N CA 0.998 54.086 53.050 0.063 0.000 0.888 29 N CB -0.337 38.152 38.487 0.004 0.000 0.965 29 N HN 0.141 nan 8.380 nan 0.000 0.438 30 S N -0.411 115.356 115.700 0.112 0.000 2.577 30 S HA 0.106 4.575 4.470 -0.001 0.000 0.219 30 S C 0.380 175.063 174.600 0.138 0.000 0.962 30 S CA -0.067 58.191 58.200 0.097 0.000 0.921 30 S CB 0.472 63.709 63.200 0.062 0.000 0.789 30 S HN 0.144 nan 8.310 nan 0.000 0.497 31 T N 2.560 117.242 114.554 0.213 0.000 2.767 31 T HA 0.290 4.640 4.350 -0.001 0.000 0.288 31 T C 0.031 174.881 174.700 0.251 0.000 0.963 31 T CA -0.313 61.917 62.100 0.218 0.000 1.019 31 T CB 1.362 70.380 68.868 0.250 0.000 0.923 31 T HN 0.168 nan 8.240 nan 0.000 0.468 32 S N 3.865 119.669 115.700 0.172 0.000 2.416 32 S HA 0.371 4.841 4.470 -0.001 0.000 0.287 32 S C -0.172 174.517 174.600 0.150 0.000 1.139 32 S CA -0.760 57.535 58.200 0.159 0.000 1.058 32 S CB -0.596 62.662 63.200 0.097 0.000 0.967 32 S HN 0.533 nan 8.310 nan 0.000 0.495 33 I N 5.491 126.179 120.570 0.196 0.000 2.377 33 I HA 0.231 4.400 4.170 -0.001 0.000 0.282 33 I C 0.789 176.926 176.117 0.034 0.000 1.091 33 I CA -0.684 60.657 61.300 0.069 0.000 1.207 33 I CB 0.474 38.426 38.000 -0.080 0.000 1.429 33 I HN 0.674 nan 8.210 nan 0.000 0.491 34 N N 3.535 122.281 118.700 0.077 0.000 2.073 34 N HA -0.245 4.494 4.740 -0.001 0.000 0.199 34 N C 0.819 176.393 175.510 0.106 0.000 1.023 34 N CA 1.867 54.977 53.050 0.098 0.000 0.880 34 N CB -0.584 37.982 38.487 0.131 0.000 1.052 34 N HN 0.646 nan 8.380 nan 0.000 0.449 35 H N -0.989 118.068 119.070 -0.022 0.000 2.669 35 H HA 0.395 4.950 4.556 -0.001 0.000 0.318 35 H C -0.926 174.379 175.328 -0.038 0.000 1.429 35 H CA -0.874 55.156 56.048 -0.030 0.000 1.460 35 H CB 0.183 29.915 29.762 -0.050 0.000 1.784 35 H HN -0.041 nan 8.280 nan 0.000 0.750 36 D N 0.790 121.193 120.400 0.006 0.000 2.455 36 D HA 0.248 4.887 4.640 -0.001 0.000 0.234 36 D C -0.924 175.311 176.300 -0.108 0.000 1.224 36 D CA 0.058 54.027 54.000 -0.051 0.000 0.999 36 D CB -0.504 40.313 40.800 0.030 0.000 1.072 36 D HN 0.347 nan 8.370 nan 0.000 0.514 37 V N 2.935 122.660 119.914 -0.315 0.000 3.001 37 V HA 0.511 4.630 4.120 -0.001 0.000 0.314 37 V C -1.251 174.672 176.094 -0.285 0.000 1.099 37 V CA -0.798 61.313 62.300 -0.315 0.000 0.989 37 V CB 2.261 33.772 31.823 -0.519 0.000 1.040 37 V HN 0.392 nan 8.190 nan 0.000 0.434 38 Q N 3.711 123.358 119.800 -0.254 0.000 2.368 38 Q HA 0.478 4.817 4.340 -0.001 0.000 0.263 38 Q C -1.075 174.668 176.000 -0.428 0.000 1.009 38 Q CA -0.280 55.345 55.803 -0.296 0.000 0.818 38 Q CB 0.886 29.505 28.738 -0.199 0.000 1.239 38 Q HN 0.861 nan 8.270 nan 0.000 0.464 39 C N 3.579 122.517 119.300 -0.605 0.000 2.347 39 C HA 0.772 5.231 4.460 -0.001 0.000 0.353 39 C C -0.054 174.593 174.990 -0.572 0.000 1.273 39 C CA -1.157 57.416 59.018 -0.742 0.000 1.861 39 C CB -0.239 26.699 27.740 -1.337 0.000 2.420 39 C HN 0.608 nan 8.230 nan 0.000 0.542 40 V N 4.129 123.806 119.914 -0.395 0.000 2.448 40 V HA 0.556 4.675 4.120 -0.001 0.000 0.295 40 V C -0.197 175.727 176.094 -0.284 0.000 1.025 40 V CA -0.320 61.755 62.300 -0.374 0.000 0.859 40 V CB 1.565 33.132 31.823 -0.426 0.000 0.988 40 V HN 0.742 nan 8.190 nan 0.000 0.431 41 V N 3.788 123.531 119.914 -0.284 0.000 2.444 41 V HA 0.818 4.938 4.120 -0.001 0.000 0.294 41 V C 0.149 175.985 176.094 -0.430 0.000 1.022 41 V CA -0.499 61.522 62.300 -0.465 0.000 0.850 41 V CB 1.668 33.209 31.823 -0.469 0.000 0.992 41 V HN 0.984 nan 8.190 nan 0.000 0.426 42 A N 3.919 126.434 122.820 -0.509 0.000 2.310 42 A HA 0.862 5.182 4.320 -0.001 0.000 0.304 42 A C 0.114 177.522 177.584 -0.294 0.000 1.231 42 A CA -0.251 51.604 52.037 -0.303 0.000 0.799 42 A CB 1.269 20.152 19.000 -0.194 0.000 1.162 42 A HN 0.945 nan 8.150 nan 0.000 0.486 43 S N 1.068 116.684 115.700 -0.140 0.000 2.795 43 S HA 0.812 5.281 4.470 -0.001 0.000 0.308 43 S C 0.492 175.092 174.600 -0.001 0.000 1.098 43 S CA 0.073 58.343 58.200 0.116 0.000 0.934 43 S CB 0.456 63.870 63.200 0.355 0.000 1.300 43 S HN 1.392 nan 8.310 nan 0.000 0.566 44 T N -1.025 113.592 114.554 0.105 0.000 2.860 44 T HA 0.328 4.677 4.350 -0.001 0.000 0.299 44 T C 0.585 175.256 174.700 -0.049 0.000 1.045 44 T CA -0.382 61.675 62.100 -0.072 0.000 1.071 44 T CB -0.317 68.495 68.868 -0.092 0.000 0.985 44 T HN 0.355 nan 8.240 nan 0.000 0.537 45 F N 1.184 121.106 119.950 -0.046 0.000 2.161 45 F HA -0.052 4.474 4.527 -0.001 0.000 0.300 45 F C 2.586 178.327 175.800 -0.098 0.000 1.089 45 F CA 0.739 58.693 58.000 -0.077 0.000 1.282 45 F CB -1.154 37.782 39.000 -0.107 0.000 1.010 45 F HN 0.417 nan 8.300 nan 0.000 0.485 46 V N -1.253 118.675 119.914 0.023 0.000 2.515 46 V HA -0.274 3.845 4.120 -0.001 0.000 0.250 46 V C 1.628 177.733 176.094 0.018 0.000 1.058 46 V CA 1.985 64.230 62.300 -0.091 0.000 1.064 46 V CB -0.961 30.692 31.823 -0.283 0.000 0.675 46 V HN 0.451 nan 8.190 nan 0.000 0.461 47 H N -1.012 118.133 119.070 0.125 0.000 2.551 47 H HA 0.259 4.814 4.556 -0.001 0.000 0.271 47 H C 2.017 177.453 175.328 0.181 0.000 0.984 47 H CA -0.213 55.920 56.048 0.143 0.000 1.164 47 H CB 0.193 30.051 29.762 0.160 0.000 1.437 47 H HN 0.309 nan 8.280 nan 0.000 0.550 48 L N 0.263 121.671 121.223 0.308 0.000 2.083 48 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 48 L C 2.742 179.838 176.870 0.377 0.000 1.083 48 L CA 1.027 56.059 54.840 0.320 0.000 0.752 48 L CB -0.400 41.860 42.059 0.335 0.000 0.899 48 L HN 0.366 nan 8.230 nan 0.000 0.433 49 A N -0.156 122.920 122.820 0.427 0.000 1.855 49 A HA -0.254 4.065 4.320 -0.001 0.000 0.215 49 A C 2.369 180.079 177.584 0.209 0.000 1.191 49 A CA 1.812 54.080 52.037 0.386 0.000 0.613 49 A CB -0.579 18.673 19.000 0.420 0.000 0.829 49 A HN 0.387 nan 8.150 nan 0.000 0.442 50 M N -0.186 119.533 119.600 0.199 0.000 2.149 50 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 50 M C 1.836 178.204 176.300 0.113 0.000 1.064 50 M CA 2.252 57.632 55.300 0.133 0.000 1.102 50 M CB -0.528 32.151 32.600 0.130 0.000 1.369 50 M HN 0.464 nan 8.290 nan 0.000 0.408 51 T N -0.004 114.646 114.554 0.159 0.000 2.851 51 T HA -0.124 4.225 4.350 -0.001 0.000 0.262 51 T C 1.678 176.445 174.700 0.112 0.000 1.043 51 T CA 1.479 63.670 62.100 0.152 0.000 1.140 51 T CB -0.170 68.819 68.868 0.202 0.000 0.872 51 T HN 0.451 nan 8.240 nan 0.000 0.446 52 K N 1.198 121.670 120.400 0.119 0.000 2.147 52 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 52 K C 1.983 178.603 176.600 0.033 0.000 1.049 52 K CA 1.321 57.648 56.287 0.066 0.000 0.936 52 K CB 0.056 32.577 32.500 0.036 0.000 0.722 52 K HN 0.390 nan 8.250 nan 0.000 0.446 53 E N -0.460 119.766 120.200 0.042 0.000 2.122 53 E HA -0.058 4.292 4.350 -0.001 0.000 0.190 53 E C 2.080 178.692 176.600 0.021 0.000 0.977 53 E CA 0.723 57.137 56.400 0.023 0.000 0.820 53 E CB 0.221 29.939 29.700 0.030 0.000 0.770 53 E HN 0.235 nan 8.360 nan 0.000 0.462 54 R N 0.230 120.749 120.500 0.032 0.000 2.090 54 R HA 0.169 4.508 4.340 -0.001 0.000 0.219 54 R C 0.556 176.862 176.300 0.010 0.000 1.100 54 R CA 0.069 56.178 56.100 0.016 0.000 0.991 54 R CB 0.053 30.358 30.300 0.009 0.000 0.893 54 R HN 0.037 nan 8.270 nan 0.000 0.443 55 L N 1.812 123.050 121.223 0.024 0.000 2.462 55 L HA -0.015 4.324 4.340 -0.001 0.000 0.272 55 L C 0.944 177.819 176.870 0.007 0.000 1.166 55 L CA 0.131 54.969 54.840 -0.003 0.000 0.880 55 L CB 1.156 43.219 42.059 0.006 0.000 1.142 55 L HN 0.272 nan 8.230 nan 0.000 0.473 56 S N 0.650 116.349 115.700 -0.002 0.000 2.604 56 S HA 0.011 4.480 4.470 -0.001 0.000 0.235 56 S C 0.615 175.234 174.600 0.033 0.000 1.043 56 S CA -0.383 57.824 58.200 0.011 0.000 0.997 56 S CB -0.018 63.178 63.200 -0.007 0.000 0.956 56 S HN 0.654 nan 8.310 nan 0.000 0.535 57 H N 5.257 124.278 119.070 -0.082 0.000 3.091 57 H HA 0.212 4.767 4.556 -0.001 0.000 0.289 57 H C -1.930 173.464 175.328 0.109 0.000 0.995 57 H CA -1.043 54.989 56.048 -0.026 0.000 1.461 57 H CB 1.304 30.964 29.762 -0.170 0.000 1.510 57 H HN 0.163 nan 8.280 nan 0.000 0.546 58 P HA -0.043 nan 4.420 nan 0.000 0.234 58 P C 0.342 177.833 177.300 0.319 0.000 1.167 58 P CA 0.924 64.160 63.100 0.227 0.000 0.763 58 P CB 0.249 31.982 31.700 0.056 0.000 0.835 59 K N -1.096 119.688 120.400 0.640 0.000 2.410 59 K HA 0.201 4.520 4.320 -0.001 0.000 0.200 59 K C -0.147 176.397 176.600 -0.092 0.000 1.023 59 K CA -0.020 56.377 56.287 0.183 0.000 1.149 59 K CB 0.085 32.642 32.500 0.096 0.000 0.859 59 K HN 0.153 nan 8.250 nan 0.000 0.514 60 F N 0.766 120.672 119.950 -0.075 0.000 2.546 60 F HA 0.326 4.852 4.527 -0.001 0.000 0.320 60 F C 0.180 175.894 175.800 -0.144 0.000 1.076 60 F CA -1.164 56.743 58.000 -0.155 0.000 0.928 60 F CB 1.654 40.592 39.000 -0.103 0.000 1.189 60 F HN -0.297 nan 8.300 nan 0.000 0.465 61 V N 1.513 121.389 119.914 -0.064 0.000 3.160 61 V HA 0.696 4.815 4.120 -0.001 0.000 0.310 61 V C -0.930 175.097 176.094 -0.111 0.000 1.181 61 V CA -1.021 61.205 62.300 -0.123 0.000 1.047 61 V CB 2.126 33.727 31.823 -0.370 0.000 1.068 61 V HN 0.664 nan 8.190 nan 0.000 0.441 62 I N -0.069 120.475 120.570 -0.043 0.000 2.648 62 I HA 1.026 5.196 4.170 -0.001 0.000 0.304 62 I C -0.259 175.888 176.117 0.050 0.000 1.009 62 I CA -0.876 60.414 61.300 -0.017 0.000 1.114 62 I CB 1.316 39.340 38.000 0.040 0.000 1.293 62 I HN 1.262 nan 8.210 nan 0.000 0.449 63 A N 3.535 126.382 122.820 0.045 0.000 2.569 63 A HA 0.935 5.254 4.320 -0.001 0.000 0.290 63 A C -0.903 176.715 177.584 0.057 0.000 1.136 63 A CA -0.364 51.757 52.037 0.140 0.000 0.710 63 A CB 1.219 20.319 19.000 0.166 0.000 1.303 63 A HN 1.365 nan 8.150 nan 0.000 0.413 64 A N -0.524 122.339 122.820 0.072 0.000 2.295 64 A HA 0.592 4.911 4.320 -0.001 0.000 0.318 64 A C 0.331 177.821 177.584 -0.156 0.000 1.134 64 A CA -0.444 51.541 52.037 -0.087 0.000 0.827 64 A CB 0.472 19.472 19.000 -0.001 0.000 1.136 64 A HN 0.790 nan 8.150 nan 0.000 0.493 65 Q N 0.085 119.694 119.800 -0.320 0.000 2.403 65 Q HA 0.125 4.464 4.340 -0.001 0.000 0.203 65 Q C -0.171 175.726 176.000 -0.172 0.000 0.932 65 Q CA 0.402 56.068 55.803 -0.228 0.000 0.945 65 Q CB 0.032 28.621 28.738 -0.248 0.000 1.045 65 Q HN 0.690 nan 8.270 nan 0.000 0.511 66 N N -0.881 117.724 118.700 -0.158 0.000 4.173 66 N HA 0.458 5.198 4.740 -0.001 0.000 0.218 66 N C -2.180 173.395 175.510 0.108 0.000 1.312 66 N CA 0.227 53.253 53.050 -0.039 0.000 0.834 66 N CB 0.558 39.029 38.487 -0.026 0.000 1.467 66 N HN 0.021 nan 8.380 nan 0.000 0.468 67 A N 0.076 122.934 122.820 0.063 0.000 2.456 67 A HA 0.625 4.944 4.320 -0.001 0.000 0.294 67 A C -1.786 175.754 177.584 -0.073 0.000 1.057 67 A CA -0.395 51.664 52.037 0.036 0.000 0.623 67 A CB 0.257 19.233 19.000 -0.039 0.000 1.338 67 A HN 1.097 nan 8.150 nan 0.000 0.464 68 I N -2.055 118.437 120.570 -0.131 0.000 2.785 68 I HA 0.765 4.934 4.170 -0.001 0.000 0.302 68 I C 0.699 176.693 176.117 -0.206 0.000 1.069 68 I CA -0.245 60.938 61.300 -0.194 0.000 1.045 68 I CB 2.049 39.881 38.000 -0.280 0.000 1.236 68 I HN 1.086 nan 8.210 nan 0.000 0.429 69 A N 5.588 128.285 122.820 -0.206 0.000 1.930 69 A HA 0.042 4.362 4.320 -0.001 0.000 0.217 69 A C 1.064 178.571 177.584 -0.128 0.000 1.175 69 A CA 1.141 53.084 52.037 -0.157 0.000 0.627 69 A CB -0.081 18.845 19.000 -0.123 0.000 0.815 69 A HN 0.785 nan 8.150 nan 0.000 0.443 70 K N -0.300 119.994 120.400 -0.177 0.000 2.328 70 K HA 0.534 4.853 4.320 -0.001 0.000 0.246 70 K C -0.569 175.997 176.600 -0.058 0.000 0.955 70 K CA -0.535 55.703 56.287 -0.081 0.000 0.817 70 K CB 1.936 34.429 32.500 -0.012 0.000 1.208 70 K HN 0.171 nan 8.250 nan 0.000 0.432 71 S N -0.062 115.682 115.700 0.073 0.000 2.624 71 S HA 0.669 5.138 4.470 -0.001 0.000 0.263 71 S C 0.354 175.180 174.600 0.377 0.000 1.287 71 S CA 0.290 58.580 58.200 0.151 0.000 0.990 71 S CB 1.185 64.438 63.200 0.089 0.000 0.950 71 S HN 0.897 nan 8.310 nan 0.000 0.561 72 G N -0.176 108.812 108.800 0.314 0.000 2.247 72 G HA2 0.328 4.288 3.960 -0.001 0.000 0.229 72 G HA3 0.328 4.288 3.960 -0.001 0.000 0.229 72 G C -0.932 173.898 174.900 -0.117 0.000 1.345 72 G CA -0.321 44.835 45.100 0.095 0.000 1.100 72 G HN 1.073 nan 8.290 nan 0.000 0.473 73 A N 0.043 122.520 122.820 -0.571 0.000 3.056 73 A HA 0.686 5.005 4.320 -0.001 0.000 0.274 73 A C -0.635 176.527 177.584 -0.703 0.000 1.661 73 A CA 0.049 51.776 52.037 -0.516 0.000 1.363 73 A CB -1.293 17.443 19.000 -0.441 0.000 1.139 73 A HN 1.065 nan 8.150 nan 0.000 0.598 74 F N 0.236 120.163 119.950 -0.037 0.000 2.794 74 F HA 0.180 4.706 4.527 -0.001 0.000 0.353 74 F C 0.630 176.398 175.800 -0.053 0.000 1.371 74 F CA -0.639 57.337 58.000 -0.040 0.000 1.173 74 F CB 0.340 39.315 39.000 -0.043 0.000 1.693 74 F HN 0.135 nan 8.300 nan 0.000 0.606 75 T N 1.297 115.896 114.554 0.076 0.000 2.819 75 T HA 0.261 4.610 4.350 -0.001 0.000 0.282 75 T C 1.272 175.978 174.700 0.009 0.000 1.013 75 T CA 1.847 63.960 62.100 0.021 0.000 1.159 75 T CB 0.302 69.167 68.868 -0.006 0.000 1.007 75 T HN 1.057 nan 8.240 nan 0.000 0.514 76 G N 2.799 111.584 108.800 -0.025 0.000 2.189 76 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.267 76 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.267 76 G C 0.131 174.980 174.900 -0.085 0.000 0.975 76 G CA 0.108 45.175 45.100 -0.055 0.000 0.644 76 G HN 0.662 nan 8.290 nan 0.000 0.537 77 E N -0.739 119.418 120.200 -0.071 0.000 2.254 77 E HA 0.694 5.043 4.350 -0.001 0.000 0.261 77 E C -0.069 176.407 176.600 -0.207 0.000 1.051 77 E CA -0.520 55.813 56.400 -0.111 0.000 0.902 77 E CB 2.108 31.771 29.700 -0.062 0.000 1.168 77 E HN 0.209 nan 8.360 nan 0.000 0.423 78 V N 0.737 120.477 119.914 -0.289 0.000 2.789 78 V HA 0.357 4.476 4.120 -0.001 0.000 0.311 78 V C -0.121 175.840 176.094 -0.220 0.000 1.073 78 V CA -0.673 61.389 62.300 -0.396 0.000 0.921 78 V CB 2.019 33.266 31.823 -0.960 0.000 1.009 78 V HN 0.799 nan 8.190 nan 0.000 0.426 79 S N 3.437 119.040 115.700 -0.161 0.000 2.648 79 S HA 0.658 5.127 4.470 -0.001 0.000 0.305 79 S C 0.806 175.383 174.600 -0.038 0.000 1.094 79 S CA -0.824 57.315 58.200 -0.101 0.000 0.983 79 S CB 1.559 64.709 63.200 -0.084 0.000 1.101 79 S HN 0.497 nan 8.310 nan 0.000 0.514 80 L N 0.628 121.819 121.223 -0.055 0.000 1.971 80 L HA -0.016 4.324 4.340 -0.001 0.000 0.215 80 L C -0.694 176.295 176.870 0.198 0.000 1.072 80 L CA 1.513 56.350 54.840 -0.005 0.000 0.758 80 L CB -2.034 39.972 42.059 -0.089 0.000 0.889 80 L HN 0.506 nan 8.230 nan 0.000 0.433 81 P HA -0.195 nan 4.420 nan 0.000 0.216 81 P C 1.832 179.204 177.300 0.120 0.000 1.150 81 P CA 1.640 64.815 63.100 0.125 0.000 0.843 81 P CB 0.001 31.746 31.700 0.075 0.000 0.787 82 I N -1.323 119.296 120.570 0.082 0.000 2.113 82 I HA -0.242 3.927 4.170 -0.001 0.000 0.238 82 I C 2.386 178.588 176.117 0.143 0.000 1.070 82 I CA 1.347 62.685 61.300 0.064 0.000 1.332 82 I CB -0.769 37.211 38.000 -0.033 0.000 1.044 82 I HN -0.147 nan 8.210 nan 0.000 0.402 83 L N 0.501 121.839 121.223 0.191 0.000 1.990 83 L HA -0.308 4.032 4.340 -0.001 0.000 0.213 83 L C 2.608 179.690 176.870 0.353 0.000 1.072 83 L CA 1.729 56.766 54.840 0.328 0.000 0.755 83 L CB -0.886 41.430 42.059 0.427 0.000 0.889 83 L HN 0.220 nan 8.230 nan 0.000 0.432 84 K N 0.589 121.185 120.400 0.326 0.000 2.001 84 K HA -0.310 4.009 4.320 -0.001 0.000 0.214 84 K C 1.860 178.523 176.600 0.105 0.000 1.050 84 K CA 2.406 58.748 56.287 0.092 0.000 0.934 84 K CB -0.307 32.227 32.500 0.057 0.000 0.718 84 K HN 0.304 nan 8.250 nan 0.000 0.443 85 D N -0.738 119.745 120.400 0.138 0.000 2.172 85 D HA -0.227 4.412 4.640 -0.001 0.000 0.196 85 D C 1.599 178.020 176.300 0.200 0.000 0.999 85 D CA 1.182 55.263 54.000 0.136 0.000 0.856 85 D CB -0.135 40.745 40.800 0.134 0.000 0.934 85 D HN 0.286 nan 8.370 nan 0.000 0.453 86 F N 0.083 120.070 119.950 0.062 0.000 2.748 86 F HA 0.203 4.730 4.527 -0.001 0.000 0.299 86 F C 1.602 177.438 175.800 0.060 0.000 1.154 86 F CA 1.106 59.146 58.000 0.067 0.000 1.446 86 F CB 0.164 39.221 39.000 0.095 0.000 1.112 86 F HN 0.112 nan 8.300 nan 0.000 0.584 87 G N 1.185 110.056 108.800 0.119 0.000 2.303 87 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.260 87 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.260 87 G C -0.678 174.266 174.900 0.074 0.000 1.106 87 G CA 0.118 45.233 45.100 0.025 0.000 0.900 87 G HN 0.238 nan 8.290 nan 0.000 0.495 88 V N 1.039 121.038 119.914 0.140 0.000 2.350 88 V HA 0.389 4.508 4.120 -0.001 0.000 0.285 88 V C 0.389 176.542 176.094 0.098 0.000 1.014 88 V CA -0.739 61.687 62.300 0.209 0.000 0.831 88 V CB 1.589 33.627 31.823 0.359 0.000 1.000 88 V HN 0.395 nan 8.190 nan 0.000 0.433 89 N N 2.775 121.543 118.700 0.113 0.000 2.203 89 N HA 0.100 4.839 4.740 -0.001 0.000 0.207 89 N C -0.660 174.983 175.510 0.222 0.000 1.130 89 N CA 0.076 53.094 53.050 -0.054 0.000 0.861 89 N CB 0.580 39.050 38.487 -0.027 0.000 1.005 89 N HN 0.611 nan 8.380 nan 0.000 0.507 90 W N 0.929 122.349 121.300 0.201 0.000 2.785 90 W HA 0.645 5.304 4.660 -0.001 0.000 0.333 90 W C -0.418 176.231 176.519 0.215 0.000 1.062 90 W CA -0.563 56.902 57.345 0.200 0.000 1.233 90 W CB 1.462 30.972 29.460 0.084 0.000 1.413 90 W HN -0.274 nan 8.180 nan 0.000 0.489 91 I N 2.428 123.201 120.570 0.338 0.000 2.802 91 I HA 0.551 4.721 4.170 -0.001 0.000 0.298 91 I C -1.356 174.815 176.117 0.090 0.000 1.176 91 I CA -1.119 60.269 61.300 0.147 0.000 1.025 91 I CB 1.803 39.787 38.000 -0.025 0.000 1.243 91 I HN 0.049 nan 8.210 nan 0.000 0.424 92 V N 7.339 127.280 119.914 0.046 0.000 2.370 92 V HA 0.505 4.625 4.120 -0.001 0.000 0.279 92 V C -0.231 175.861 176.094 -0.004 0.000 1.029 92 V CA -0.404 61.914 62.300 0.031 0.000 0.870 92 V CB 1.166 33.004 31.823 0.026 0.000 0.984 92 V HN 0.448 nan 8.190 nan 0.000 0.451 93 L N 3.326 124.546 121.223 -0.004 0.000 2.381 93 L HA 0.784 5.124 4.340 -0.001 0.000 0.268 93 L C 0.930 177.801 176.870 0.002 0.000 0.997 93 L CA -0.546 54.283 54.840 -0.018 0.000 0.818 93 L CB 2.037 44.060 42.059 -0.059 0.000 1.310 93 L HN 0.843 nan 8.230 nan 0.000 0.416 94 G N 0.509 109.315 108.800 0.009 0.000 2.198 94 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.257 94 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.257 94 G C 0.123 175.029 174.900 0.010 0.000 1.042 94 G CA 0.065 45.166 45.100 0.001 0.000 0.791 94 G HN 0.825 nan 8.290 nan 0.000 0.502 95 H N 1.143 120.188 119.070 -0.042 0.000 2.848 95 H HA 0.324 4.879 4.556 -0.001 0.000 0.341 95 H C 1.976 177.258 175.328 -0.077 0.000 1.060 95 H CA 0.804 56.819 56.048 -0.056 0.000 1.444 95 H CB 0.936 30.673 29.762 -0.042 0.000 1.446 95 H HN 0.377 nan 8.280 nan 0.000 0.583 96 S N 3.581 118.916 115.700 -0.608 0.000 2.399 96 S HA -0.305 4.165 4.470 -0.001 0.000 0.235 96 S C 1.616 176.076 174.600 -0.234 0.000 1.063 96 S CA 1.900 59.855 58.200 -0.409 0.000 1.070 96 S CB -0.288 62.596 63.200 -0.526 0.000 0.904 96 S HN 0.793 nan 8.310 nan 0.000 0.456 97 E N 0.902 121.108 120.200 0.010 0.000 2.153 97 E HA -0.056 4.294 4.350 -0.001 0.000 0.194 97 E C 2.565 179.095 176.600 -0.116 0.000 0.988 97 E CA 0.960 57.256 56.400 -0.173 0.000 0.811 97 E CB -0.079 29.690 29.700 0.115 0.000 0.746 97 E HN 0.497 nan 8.360 nan 0.000 0.466 98 R N 0.347 120.937 120.500 0.151 0.000 2.062 98 R HA 0.001 4.341 4.340 -0.001 0.000 0.229 98 R C 2.341 178.697 176.300 0.094 0.000 1.128 98 R CA 0.833 57.089 56.100 0.260 0.000 0.960 98 R CB -0.221 30.206 30.300 0.212 0.000 0.855 98 R HN 0.130 nan 8.270 nan 0.000 0.432 99 R N 0.422 120.919 120.500 -0.006 0.000 2.096 99 R HA -0.145 4.194 4.340 -0.001 0.000 0.240 99 R C 2.282 178.531 176.300 -0.085 0.000 1.139 99 R CA 1.724 57.797 56.100 -0.045 0.000 0.952 99 R CB -0.410 29.840 30.300 -0.082 0.000 0.854 99 R HN 0.207 nan 8.270 nan 0.000 0.436 100 A N 0.566 123.275 122.820 -0.185 0.000 1.840 100 A HA -0.121 4.199 4.320 -0.001 0.000 0.214 100 A C 1.669 179.131 177.584 -0.203 0.000 1.198 100 A CA 1.029 52.927 52.037 -0.233 0.000 0.608 100 A CB -0.523 18.233 19.000 -0.407 0.000 0.839 100 A HN 0.397 nan 8.150 nan 0.000 0.443 101 Y N -3.104 116.998 120.300 -0.331 0.000 2.482 101 Y HA 0.245 4.794 4.550 -0.001 0.000 0.270 101 Y C 0.633 176.064 175.900 -0.781 0.000 1.152 101 Y CA -0.101 57.612 58.100 -0.646 0.000 1.292 101 Y CB -0.244 37.603 38.460 -1.022 0.000 1.070 101 Y HN 0.381 nan 8.280 nan 0.000 0.528 102 Y N -0.773 119.607 120.300 0.134 0.000 2.707 102 Y HA 0.513 5.062 4.550 -0.001 0.000 0.249 102 Y C 1.513 177.442 175.900 0.048 0.000 1.166 102 Y CA -0.930 57.226 58.100 0.094 0.000 1.184 102 Y CB 0.814 39.332 38.460 0.098 0.000 1.240 102 Y HN 0.114 nan 8.280 nan 0.000 0.547 103 G N 0.765 109.622 108.800 0.095 0.000 2.179 103 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.257 103 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.257 103 G C -0.072 174.857 174.900 0.048 0.000 1.010 103 G CA 0.073 45.211 45.100 0.062 0.000 0.736 103 G HN 0.452 nan 8.290 nan 0.000 0.513 104 E N 1.417 121.646 120.200 0.048 0.000 2.129 104 E HA 0.433 4.782 4.350 -0.001 0.000 0.283 104 E C 1.129 177.727 176.600 -0.002 0.000 1.080 104 E CA 0.405 56.820 56.400 0.024 0.000 0.867 104 E CB 0.547 30.266 29.700 0.032 0.000 1.056 104 E HN 0.463 nan 8.360 nan 0.000 0.404 105 T N 0.905 115.456 114.554 -0.006 0.000 2.912 105 T HA 0.172 4.522 4.350 -0.001 0.000 0.280 105 T C 1.115 175.802 174.700 -0.021 0.000 0.989 105 T CA -0.856 61.235 62.100 -0.014 0.000 0.995 105 T CB 0.949 69.812 68.868 -0.008 0.000 1.077 105 T HN 0.214 nan 8.240 nan 0.000 0.531 106 N N 0.629 119.314 118.700 -0.025 0.000 2.205 106 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 106 N C 1.590 177.084 175.510 -0.028 0.000 1.015 106 N CA 1.221 54.252 53.050 -0.031 0.000 0.862 106 N CB -0.441 38.026 38.487 -0.033 0.000 0.986 106 N HN 0.694 nan 8.380 nan 0.000 0.429 107 E N 0.392 120.580 120.200 -0.020 0.000 2.106 107 E HA 0.024 4.374 4.350 -0.001 0.000 0.192 107 E C 1.981 178.567 176.600 -0.023 0.000 0.984 107 E CA 0.474 56.863 56.400 -0.018 0.000 0.806 107 E CB -0.109 29.585 29.700 -0.010 0.000 0.750 107 E HN 0.366 nan 8.360 nan 0.000 0.458 108 I N -0.502 120.054 120.570 -0.024 0.000 2.233 108 I HA -0.218 3.951 4.170 -0.001 0.000 0.243 108 I C 2.045 178.136 176.117 -0.043 0.000 1.093 108 I CA 0.460 61.741 61.300 -0.031 0.000 1.380 108 I CB -0.203 37.783 38.000 -0.023 0.000 1.067 108 I HN -0.024 nan 8.210 nan 0.000 0.413 109 V N 1.192 121.082 119.914 -0.040 0.000 2.219 109 V HA -0.396 3.724 4.120 -0.001 0.000 0.248 109 V C 2.779 178.837 176.094 -0.062 0.000 1.053 109 V CA 2.298 64.568 62.300 -0.050 0.000 1.009 109 V CB -1.281 30.515 31.823 -0.044 0.000 0.636 109 V HN 0.530 nan 8.190 nan 0.000 0.445 110 A N -0.213 122.575 122.820 -0.054 0.000 1.927 110 A HA -0.341 3.979 4.320 -0.001 0.000 0.220 110 A C 1.957 179.505 177.584 -0.060 0.000 1.185 110 A CA 2.490 54.493 52.037 -0.056 0.000 0.639 110 A CB -0.792 18.186 19.000 -0.036 0.000 0.820 110 A HN 0.614 nan 8.150 nan 0.000 0.451 111 D N -0.568 119.801 120.400 -0.052 0.000 2.144 111 D HA -0.078 4.561 4.640 -0.001 0.000 0.200 111 D C 2.046 178.303 176.300 -0.072 0.000 0.978 111 D CA 1.424 55.392 54.000 -0.053 0.000 0.833 111 D CB -0.199 40.575 40.800 -0.043 0.000 0.961 111 D HN 0.620 nan 8.370 nan 0.000 0.470 112 K N 0.338 120.688 120.400 -0.082 0.000 2.062 112 K HA -0.002 4.318 4.320 -0.001 0.000 0.205 112 K C 2.219 178.746 176.600 -0.123 0.000 1.051 112 K CA 0.431 56.654 56.287 -0.107 0.000 0.941 112 K CB -0.239 32.194 32.500 -0.112 0.000 0.719 112 K HN -0.058 nan 8.250 nan 0.000 0.440 113 V N 2.162 122.005 119.914 -0.118 0.000 2.282 113 V HA -0.326 3.793 4.120 -0.001 0.000 0.249 113 V C 2.508 178.521 176.094 -0.135 0.000 1.057 113 V CA 2.158 64.377 62.300 -0.136 0.000 1.032 113 V CB -0.782 30.956 31.823 -0.141 0.000 0.645 113 V HN 0.413 nan 8.190 nan 0.000 0.447 114 A N -0.046 122.704 122.820 -0.117 0.000 1.859 114 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 114 A C 2.462 180.002 177.584 -0.073 0.000 1.198 114 A CA 2.757 54.736 52.037 -0.097 0.000 0.629 114 A CB -1.150 17.807 19.000 -0.072 0.000 0.830 114 A HN 0.646 nan 8.150 nan 0.000 0.446 115 A N -0.415 122.362 122.820 -0.071 0.000 1.883 115 A HA 0.074 4.393 4.320 -0.001 0.000 0.217 115 A C 2.551 180.107 177.584 -0.046 0.000 1.186 115 A CA 2.626 54.631 52.037 -0.054 0.000 0.624 115 A CB -1.175 17.781 19.000 -0.073 0.000 0.822 115 A HN 1.243 nan 8.150 nan 0.000 0.444 116 A N -0.708 122.046 122.820 -0.110 0.000 1.883 116 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 116 A C 2.265 179.881 177.584 0.054 0.000 1.186 116 A CA 1.860 53.815 52.037 -0.137 0.000 0.624 116 A CB -1.055 17.782 19.000 -0.273 0.000 0.822 116 A HN 0.413 nan 8.150 nan 0.000 0.444 117 V N -0.089 119.806 119.914 -0.030 0.000 2.255 117 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 117 V C 3.086 179.183 176.094 0.005 0.000 1.051 117 V CA 2.150 64.429 62.300 -0.035 0.000 1.018 117 V CB -1.267 30.489 31.823 -0.113 0.000 0.641 117 V HN 0.639 nan 8.190 nan 0.000 0.445 118 A N -0.288 122.533 122.820 0.001 0.000 1.986 118 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 118 A C 2.199 179.813 177.584 0.049 0.000 1.171 118 A CA 2.267 54.313 52.037 0.015 0.000 0.640 118 A CB -0.543 18.461 19.000 0.008 0.000 0.811 118 A HN 0.581 nan 8.150 nan 0.000 0.451 119 S N -1.355 114.414 115.700 0.116 0.000 2.631 119 S HA 0.393 4.862 4.470 -0.001 0.000 0.217 119 S C 1.200 175.861 174.600 0.101 0.000 0.958 119 S CA 0.584 58.880 58.200 0.161 0.000 0.920 119 S CB -0.016 63.378 63.200 0.323 0.000 0.776 119 S HN 1.703 nan 8.310 nan 0.000 0.517 120 G N 1.145 109.980 108.800 0.059 0.000 2.160 120 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.244 120 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.244 120 G C -0.129 174.692 174.900 -0.132 0.000 1.022 120 G CA -0.414 44.656 45.100 -0.050 0.000 0.741 120 G HN 0.415 nan 8.290 nan 0.000 0.508 121 F N 0.018 119.902 119.950 -0.110 0.000 2.380 121 F HA 0.731 5.258 4.527 -0.001 0.000 0.321 121 F C 1.209 176.826 175.800 -0.304 0.000 1.103 121 F CA -0.666 57.241 58.000 -0.156 0.000 1.067 121 F CB 0.891 39.825 39.000 -0.110 0.000 1.265 121 F HN -0.055 nan 8.300 nan 0.000 0.517 122 M N 2.548 121.936 119.600 -0.354 0.000 2.209 122 M HA 0.400 4.880 4.480 -0.001 0.000 0.355 122 M C -1.125 174.863 176.300 -0.519 0.000 1.171 122 M CA -0.636 54.187 55.300 -0.794 0.000 1.069 122 M CB 1.417 32.840 32.600 -1.962 0.000 1.622 122 M HN 0.130 nan 8.290 nan 0.000 0.459 123 V N 5.229 124.926 119.914 -0.361 0.000 2.409 123 V HA 0.457 4.577 4.120 -0.001 0.000 0.291 123 V C 0.023 176.070 176.094 -0.079 0.000 1.020 123 V CA -0.563 61.642 62.300 -0.158 0.000 0.848 123 V CB 2.002 33.740 31.823 -0.141 0.000 0.990 123 V HN 0.690 nan 8.190 nan 0.000 0.430 124 I N 4.641 125.228 120.570 0.029 0.000 2.310 124 I HA 0.513 4.683 4.170 -0.001 0.000 0.287 124 I C 0.616 176.754 176.117 0.035 0.000 1.073 124 I CA -0.245 61.102 61.300 0.077 0.000 1.216 124 I CB 1.172 39.268 38.000 0.159 0.000 1.415 124 I HN 0.651 nan 8.210 nan 0.000 0.480 125 A N 6.079 128.902 122.820 0.004 0.000 2.289 125 A HA 0.480 4.799 4.320 -0.001 0.000 0.298 125 A C -0.112 177.473 177.584 0.002 0.000 1.208 125 A CA -0.283 51.745 52.037 -0.016 0.000 0.845 125 A CB 0.364 19.333 19.000 -0.052 0.000 1.125 125 A HN 0.777 nan 8.150 nan 0.000 0.517 126 C N 3.226 122.520 119.300 -0.010 0.000 2.365 126 C HA 0.785 5.245 4.460 -0.001 0.000 0.351 126 C C 0.433 175.387 174.990 -0.061 0.000 1.240 126 C CA -0.349 58.647 59.018 -0.037 0.000 2.062 126 C CB -0.510 27.194 27.740 -0.060 0.000 2.387 126 C HN 0.787 nan 8.230 nan 0.000 0.537 127 I N 0.039 120.568 120.570 -0.068 0.000 3.195 127 I HA 0.994 5.163 4.170 -0.001 0.000 0.313 127 I C -0.305 175.764 176.117 -0.080 0.000 1.237 127 I CA -0.460 60.812 61.300 -0.046 0.000 0.963 127 I CB 2.037 40.045 38.000 0.014 0.000 1.278 127 I HN 0.880 nan 8.210 nan 0.000 0.460 128 G N 1.906 110.694 108.800 -0.020 0.000 2.350 128 G HA2 0.372 4.331 3.960 -0.001 0.000 0.304 128 G HA3 0.372 4.331 3.960 -0.001 0.000 0.304 128 G C -2.105 172.818 174.900 0.038 0.000 1.421 128 G CA -0.413 44.662 45.100 -0.042 0.000 0.934 128 G HN 1.102 nan 8.290 nan 0.000 0.632 129 E N -0.520 119.770 120.200 0.151 0.000 2.336 129 E HA 0.735 5.084 4.350 -0.001 0.000 0.267 129 E C 0.191 176.917 176.600 0.211 0.000 0.906 129 E CA -0.149 56.341 56.400 0.151 0.000 0.781 129 E CB 1.689 31.482 29.700 0.155 0.000 1.261 129 E HN 1.009 nan 8.360 nan 0.000 0.436 130 T N -0.528 114.101 114.554 0.125 0.000 2.810 130 T HA 0.152 4.502 4.350 -0.001 0.000 0.277 130 T C 1.303 176.109 174.700 0.178 0.000 0.973 130 T CA -0.721 61.456 62.100 0.128 0.000 0.949 130 T CB 0.531 69.429 68.868 0.050 0.000 1.075 130 T HN 0.323 nan 8.240 nan 0.000 0.537 131 L N 1.229 122.552 121.223 0.167 0.000 1.990 131 L HA -0.086 4.253 4.340 -0.001 0.000 0.213 131 L C 2.719 179.627 176.870 0.063 0.000 1.072 131 L CA 2.064 56.996 54.840 0.152 0.000 0.755 131 L CB -1.884 40.250 42.059 0.124 0.000 0.889 131 L HN 0.833 nan 8.230 nan 0.000 0.432 132 Q N -0.230 119.595 119.800 0.042 0.000 2.170 132 Q HA -0.175 4.164 4.340 -0.001 0.000 0.203 132 Q C 1.926 177.927 176.000 0.002 0.000 0.976 132 Q CA 1.736 57.549 55.803 0.017 0.000 0.858 132 Q CB -0.509 28.236 28.738 0.012 0.000 0.907 132 Q HN 0.620 nan 8.270 nan 0.000 0.433 133 E N 0.624 120.832 120.200 0.012 0.000 2.153 133 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 133 E C 2.017 178.592 176.600 -0.041 0.000 0.988 133 E CA 1.014 57.412 56.400 -0.002 0.000 0.811 133 E CB -0.164 29.547 29.700 0.018 0.000 0.746 133 E HN 0.292 nan 8.360 nan 0.000 0.466 134 R N 1.374 121.829 120.500 -0.075 0.000 2.061 134 R HA -0.127 4.212 4.340 -0.001 0.000 0.230 134 R C 2.284 178.485 176.300 -0.166 0.000 1.140 134 R CA 1.462 57.434 56.100 -0.212 0.000 0.940 134 R CB 0.060 30.125 30.300 -0.392 0.000 0.839 134 R HN 0.068 nan 8.270 nan 0.000 0.429 135 E N 0.626 120.763 120.200 -0.104 0.000 2.049 135 E HA -0.186 4.163 4.350 -0.001 0.000 0.198 135 E C 1.764 178.331 176.600 -0.054 0.000 1.007 135 E CA 1.923 58.282 56.400 -0.068 0.000 0.809 135 E CB -0.391 29.289 29.700 -0.033 0.000 0.749 135 E HN 0.455 nan 8.360 nan 0.000 0.450 136 S N 0.058 115.733 115.700 -0.041 0.000 2.595 136 S HA 0.156 4.625 4.470 -0.001 0.000 0.235 136 S C 1.329 175.904 174.600 -0.041 0.000 0.974 136 S CA 0.469 58.649 58.200 -0.033 0.000 0.942 136 S CB -0.247 62.939 63.200 -0.024 0.000 0.766 136 S HN 0.465 nan 8.310 nan 0.000 0.536 137 G N 1.618 110.381 108.800 -0.062 0.000 2.353 137 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.294 137 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.294 137 G C 0.389 175.258 174.900 -0.053 0.000 1.077 137 G CA 0.138 45.198 45.100 -0.067 0.000 1.098 137 G HN 0.534 nan 8.290 nan 0.000 0.511 138 R N -0.920 119.548 120.500 -0.053 0.000 2.404 138 R HA 0.123 4.462 4.340 -0.001 0.000 0.237 138 R C 2.547 178.830 176.300 -0.028 0.000 0.907 138 R CA 0.676 56.756 56.100 -0.034 0.000 1.063 138 R CB 0.021 30.307 30.300 -0.023 0.000 1.134 138 R HN 0.408 nan 8.270 nan 0.000 0.529 139 T N 1.068 115.598 114.554 -0.040 0.000 2.668 139 T HA -0.337 4.012 4.350 -0.001 0.000 0.265 139 T C 1.906 176.601 174.700 -0.009 0.000 1.041 139 T CA 2.026 64.117 62.100 -0.016 0.000 1.160 139 T CB -0.278 68.558 68.868 -0.054 0.000 0.857 139 T HN 0.383 nan 8.240 nan 0.000 0.455 140 A N 1.284 124.091 122.820 -0.023 0.000 1.840 140 A HA 0.008 4.327 4.320 -0.001 0.000 0.214 140 A C 2.663 180.228 177.584 -0.031 0.000 1.198 140 A CA 1.659 53.682 52.037 -0.022 0.000 0.608 140 A CB -1.100 17.893 19.000 -0.011 0.000 0.839 140 A HN 0.391 nan 8.150 nan 0.000 0.443 141 V N -0.451 119.450 119.914 -0.022 0.000 2.511 141 V HA -0.270 3.849 4.120 -0.001 0.000 0.257 141 V C 2.286 178.358 176.094 -0.036 0.000 1.088 141 V CA 2.134 64.420 62.300 -0.023 0.000 1.098 141 V CB -1.282 30.532 31.823 -0.016 0.000 0.674 141 V HN 0.319 nan 8.190 nan 0.000 0.470 142 V N 0.010 119.906 119.914 -0.030 0.000 2.391 142 V HA -0.090 4.030 4.120 -0.001 0.000 0.237 142 V C 2.524 178.592 176.094 -0.043 0.000 1.046 142 V CA 1.572 63.856 62.300 -0.026 0.000 1.053 142 V CB 0.478 32.300 31.823 -0.001 0.000 0.704 142 V HN 0.461 nan 8.190 nan 0.000 0.475 143 V N -0.305 119.596 119.914 -0.023 0.000 2.392 143 V HA -0.238 3.881 4.120 -0.001 0.000 0.249 143 V C 2.199 178.198 176.094 -0.159 0.000 1.059 143 V CA 2.070 64.347 62.300 -0.038 0.000 1.051 143 V CB -0.827 31.020 31.823 0.040 0.000 0.658 143 V HN 0.448 nan 8.190 nan 0.000 0.455 144 L N 0.244 121.340 121.223 -0.212 0.000 2.042 144 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 144 L C 2.822 179.438 176.870 -0.424 0.000 1.076 144 L CA 2.455 57.034 54.840 -0.435 0.000 0.749 144 L CB -1.617 40.233 42.059 -0.349 0.000 0.893 144 L HN 0.408 nan 8.230 nan 0.000 0.432 145 T N -0.435 113.988 114.554 -0.218 0.000 2.684 145 T HA -0.219 4.130 4.350 -0.001 0.000 0.267 145 T C 1.938 176.551 174.700 -0.145 0.000 1.036 145 T CA 1.436 63.449 62.100 -0.145 0.000 1.148 145 T CB -0.142 68.679 68.868 -0.079 0.000 0.863 145 T HN 0.432 nan 8.240 nan 0.000 0.436 146 Q N 0.398 120.118 119.800 -0.133 0.000 1.975 146 Q HA -0.042 4.297 4.340 -0.001 0.000 0.205 146 Q C 2.402 178.320 176.000 -0.137 0.000 0.990 146 Q CA 1.167 56.907 55.803 -0.106 0.000 0.845 146 Q CB -0.423 28.270 28.738 -0.075 0.000 0.913 146 Q HN 0.350 nan 8.270 nan 0.000 0.420 147 I N 1.042 121.486 120.570 -0.210 0.000 2.185 147 I HA -0.346 3.823 4.170 -0.001 0.000 0.246 147 I C 2.241 178.214 176.117 -0.240 0.000 1.088 147 I CA 1.630 62.790 61.300 -0.233 0.000 1.347 147 I CB -0.739 37.095 38.000 -0.275 0.000 1.041 147 I HN 0.242 nan 8.210 nan 0.000 0.415 148 A N 0.855 123.440 122.820 -0.391 0.000 1.849 148 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 148 A C 2.579 180.170 177.584 0.012 0.000 1.202 148 A CA 2.697 54.642 52.037 -0.153 0.000 0.629 148 A CB -1.318 17.603 19.000 -0.131 0.000 0.834 148 A HN 0.543 nan 8.150 nan 0.000 0.447 149 A N -0.468 122.334 122.820 -0.029 0.000 1.929 149 A HA -0.249 4.070 4.320 -0.001 0.000 0.221 149 A C 1.974 179.557 177.584 -0.001 0.000 1.211 149 A CA 2.357 54.388 52.037 -0.010 0.000 0.657 149 A CB -0.819 18.161 19.000 -0.033 0.000 0.827 149 A HN 0.474 nan 8.150 nan 0.000 0.462 150 I N -0.244 120.317 120.570 -0.014 0.000 2.060 150 I HA -0.199 3.971 4.170 -0.001 0.000 0.233 150 I C 2.989 179.120 176.117 0.024 0.000 1.054 150 I CA 1.314 62.596 61.300 -0.031 0.000 1.318 150 I CB -1.454 36.507 38.000 -0.065 0.000 1.054 150 I HN 0.345 nan 8.210 nan 0.000 0.395 151 A N 0.159 123.079 122.820 0.167 0.000 1.985 151 A HA -0.340 3.980 4.320 -0.001 0.000 0.223 151 A C 2.304 180.065 177.584 0.295 0.000 1.189 151 A CA 2.290 54.580 52.037 0.423 0.000 0.658 151 A CB -0.905 18.551 19.000 0.759 0.000 0.820 151 A HN 0.479 nan 8.150 nan 0.000 0.464 152 K N -1.010 119.506 120.400 0.194 0.000 2.113 152 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 152 K C 1.695 178.353 176.600 0.097 0.000 1.047 152 K CA 1.850 58.220 56.287 0.138 0.000 0.928 152 K CB -0.132 32.423 32.500 0.091 0.000 0.716 152 K HN 0.370 nan 8.250 nan 0.000 0.446 153 K N 0.035 120.472 120.400 0.062 0.000 2.404 153 K HA 0.183 4.502 4.320 -0.001 0.000 0.194 153 K C 0.250 176.852 176.600 0.004 0.000 1.023 153 K CA 0.071 56.369 56.287 0.019 0.000 1.094 153 K CB 0.380 32.870 32.500 -0.016 0.000 0.841 153 K HN -0.016 nan 8.250 nan 0.000 0.523 154 L N 0.572 121.813 121.223 0.031 0.000 2.334 154 L HA 0.381 4.720 4.340 -0.001 0.000 0.270 154 L C 0.040 176.977 176.870 0.111 0.000 1.018 154 L CA -0.979 53.855 54.840 -0.010 0.000 0.811 154 L CB 1.657 43.592 42.059 -0.207 0.000 1.271 154 L HN -0.086 nan 8.230 nan 0.000 0.443 155 K N 0.587 121.037 120.400 0.083 0.000 2.090 155 K HA 0.159 4.478 4.320 -0.001 0.000 0.250 155 K C 0.727 177.487 176.600 0.266 0.000 1.004 155 K CA -0.544 55.823 56.287 0.133 0.000 0.919 155 K CB 1.351 33.897 32.500 0.076 0.000 1.045 155 K HN 0.407 nan 8.250 nan 0.000 0.471 156 K N 1.168 121.710 120.400 0.236 0.000 2.155 156 K HA -0.085 4.234 4.320 -0.001 0.000 0.203 156 K C 1.432 178.197 176.600 0.276 0.000 1.052 156 K CA 1.326 57.795 56.287 0.304 0.000 0.948 156 K CB -0.014 32.553 32.500 0.111 0.000 0.728 156 K HN 0.662 nan 8.250 nan 0.000 0.448 157 A N 1.247 124.161 122.820 0.156 0.000 2.172 157 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 157 A C 1.229 178.873 177.584 0.100 0.000 1.154 157 A CA 1.338 53.442 52.037 0.112 0.000 0.701 157 A CB -0.154 18.884 19.000 0.064 0.000 0.789 157 A HN 0.335 nan 8.150 nan 0.000 0.465 158 D N -1.642 118.815 120.400 0.094 0.000 2.323 158 D HA -0.067 4.572 4.640 -0.001 0.000 0.209 158 D C 1.190 177.430 176.300 -0.099 0.000 0.973 158 D CA 0.361 54.342 54.000 -0.031 0.000 0.874 158 D CB -0.272 40.459 40.800 -0.115 0.000 0.930 158 D HN 0.688 nan 8.370 nan 0.000 0.521 159 W N 2.004 123.307 121.300 0.005 0.000 2.387 159 W HA -0.069 4.590 4.660 -0.001 0.000 0.272 159 W C 2.333 178.851 176.519 -0.002 0.000 1.224 159 W CA 1.035 58.387 57.345 0.011 0.000 1.210 159 W CB -0.266 29.207 29.460 0.022 0.000 1.125 159 W HN -0.050 nan 8.180 nan 0.000 0.572 160 A N -0.244 122.668 122.820 0.153 0.000 2.119 160 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 160 A C 1.781 179.364 177.584 -0.002 0.000 1.153 160 A CA 1.028 53.117 52.037 0.086 0.000 0.692 160 A CB -0.334 18.706 19.000 0.066 0.000 0.799 160 A HN 0.268 nan 8.150 nan 0.000 0.458 161 K N -0.319 120.040 120.400 -0.069 0.000 2.372 161 K HA 0.268 4.587 4.320 -0.001 0.000 0.200 161 K C -0.578 175.904 176.600 -0.197 0.000 1.022 161 K CA -0.050 56.143 56.287 -0.157 0.000 1.125 161 K CB 0.642 33.045 32.500 -0.161 0.000 0.855 161 K HN 0.283 nan 8.250 nan 0.000 0.524 162 V N 1.382 121.218 119.914 -0.129 0.000 2.713 162 V HA 0.362 4.481 4.120 -0.001 0.000 0.307 162 V C -0.102 175.984 176.094 -0.014 0.000 1.052 162 V CA -0.860 61.362 62.300 -0.131 0.000 0.967 162 V CB 2.120 33.784 31.823 -0.264 0.000 1.019 162 V HN -0.207 nan 8.190 nan 0.000 0.459 163 V N 4.313 124.224 119.914 -0.005 0.000 2.733 163 V HA 0.450 4.569 4.120 -0.001 0.000 0.306 163 V C -1.002 175.139 176.094 0.079 0.000 1.084 163 V CA -0.481 61.867 62.300 0.079 0.000 0.905 163 V CB 2.025 33.913 31.823 0.109 0.000 1.010 163 V HN 0.601 nan 8.190 nan 0.000 0.424 164 I N 4.087 124.726 120.570 0.115 0.000 2.307 164 I HA 0.599 4.768 4.170 -0.001 0.000 0.287 164 I C 0.641 176.813 176.117 0.092 0.000 1.054 164 I CA -0.681 60.678 61.300 0.098 0.000 1.218 164 I CB 0.966 39.033 38.000 0.113 0.000 1.398 164 I HN 0.718 nan 8.210 nan 0.000 0.475 165 A N 6.846 129.717 122.820 0.084 0.000 2.290 165 A HA 0.453 4.772 4.320 -0.001 0.000 0.310 165 A C -0.996 176.624 177.584 0.060 0.000 1.202 165 A CA -0.426 51.668 52.037 0.095 0.000 0.837 165 A CB 0.356 19.413 19.000 0.094 0.000 1.139 165 A HN 0.544 nan 8.150 nan 0.000 0.509 166 Y N 2.224 122.489 120.300 -0.058 0.000 2.367 166 Y HA 0.470 5.019 4.550 -0.001 0.000 0.342 166 Y C -0.256 175.602 175.900 -0.071 0.000 0.979 166 Y CA -0.603 57.449 58.100 -0.081 0.000 1.161 166 Y CB 0.804 39.169 38.460 -0.159 0.000 1.155 166 Y HN 0.718 nan 8.280 nan 0.000 0.503 167 E N 8.422 128.130 120.200 -0.820 0.000 2.133 167 E HA 0.293 4.643 4.350 -0.001 0.000 0.274 167 E C -2.737 173.206 176.600 -1.094 0.000 0.930 167 E CA -2.479 53.404 56.400 -0.862 0.000 0.770 167 E CB 1.326 30.698 29.700 -0.546 0.000 1.104 167 E HN 0.414 nan 8.360 nan 0.000 0.403 168 P HA 0.047 nan 4.420 nan 0.000 0.251 168 P C 0.668 177.480 177.300 -0.812 0.000 1.718 168 P CA -0.252 62.359 63.100 -0.815 0.000 1.119 168 P CB 0.703 31.947 31.700 -0.760 0.000 1.762 169 V N 3.014 122.679 119.914 -0.415 0.000 2.469 169 V HA -0.201 3.918 4.120 -0.001 0.000 0.251 169 V C 2.224 178.218 176.094 -0.167 0.000 1.064 169 V CA 1.761 63.903 62.300 -0.263 0.000 1.066 169 V CB -1.450 30.275 31.823 -0.164 0.000 0.667 169 V HN 0.555 nan 8.190 nan 0.000 0.461 170 W N 1.319 122.591 121.300 -0.048 0.000 2.331 170 W HA -0.076 4.583 4.660 -0.001 0.000 0.291 170 W C 1.703 178.225 176.519 0.005 0.000 1.214 170 W CA 1.219 58.559 57.345 -0.008 0.000 1.228 170 W CB -0.910 28.565 29.460 0.024 0.000 1.135 170 W HN 0.353 nan 8.180 nan 0.000 0.537 171 A N 0.316 122.880 122.820 -0.425 0.000 2.535 171 A HA 0.407 4.727 4.320 -0.001 0.000 0.273 171 A C 0.193 177.629 177.584 -0.247 0.000 1.267 171 A CA -0.403 51.461 52.037 -0.289 0.000 0.940 171 A CB -0.529 18.101 19.000 -0.618 0.000 1.101 171 A HN 0.163 nan 8.150 nan 0.000 0.521 172 I N 0.725 121.156 120.570 -0.232 0.000 2.307 172 I HA 0.386 4.556 4.170 -0.001 0.000 0.287 172 I C 1.288 177.354 176.117 -0.085 0.000 1.054 172 I CA 0.268 61.464 61.300 -0.173 0.000 1.218 172 I CB 0.936 38.804 38.000 -0.220 0.000 1.398 172 I HN 0.420 nan 8.210 nan 0.000 0.475 173 G N 3.847 112.617 108.800 -0.050 0.000 2.225 173 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.267 173 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.267 173 G C 0.708 175.609 174.900 0.002 0.000 1.024 173 G CA 0.793 45.885 45.100 -0.015 0.000 0.784 173 G HN 0.693 nan 8.290 nan 0.000 0.507 174 T N -3.584 110.974 114.554 0.007 0.000 3.054 174 T HA 0.480 4.829 4.350 -0.001 0.000 0.255 174 T C 2.196 176.921 174.700 0.042 0.000 1.035 174 T CA 1.375 63.494 62.100 0.033 0.000 0.941 174 T CB 0.666 69.570 68.868 0.060 0.000 1.026 174 T HN 2.080 nan 8.240 nan 0.000 0.533 175 G N 1.061 109.881 108.800 0.033 0.000 2.199 175 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.254 175 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.254 175 G C 0.020 174.954 174.900 0.056 0.000 0.982 175 G CA 0.211 45.334 45.100 0.039 0.000 0.632 175 G HN 0.722 nan 8.290 nan 0.000 0.529 176 K N 0.192 120.639 120.400 0.078 0.000 2.144 176 K HA 0.662 4.981 4.320 -0.001 0.000 0.270 176 K C 0.013 176.677 176.600 0.107 0.000 1.005 176 K CA -0.309 56.055 56.287 0.129 0.000 0.932 176 K CB 1.615 34.245 32.500 0.217 0.000 1.021 176 K HN 0.158 nan 8.250 nan 0.000 0.462 177 V N 2.883 122.883 119.914 0.144 0.000 2.448 177 V HA 0.579 4.698 4.120 -0.001 0.000 0.295 177 V C -0.425 175.781 176.094 0.186 0.000 1.025 177 V CA -1.214 61.151 62.300 0.110 0.000 0.859 177 V CB 1.452 33.327 31.823 0.087 0.000 0.988 177 V HN 0.900 nan 8.190 nan 0.000 0.431 178 A N 3.604 126.473 122.820 0.082 0.000 2.327 178 A HA 0.743 5.062 4.320 -0.001 0.000 0.283 178 A C 0.524 178.207 177.584 0.165 0.000 1.127 178 A CA -0.040 52.111 52.037 0.190 0.000 0.810 178 A CB 0.642 19.662 19.000 0.032 0.000 1.066 178 A HN 0.984 nan 8.150 nan 0.000 0.492 179 T N -0.274 114.394 114.554 0.190 0.000 2.944 179 T HA 0.565 4.915 4.350 -0.001 0.000 0.284 179 T C -2.150 172.578 174.700 0.046 0.000 1.010 179 T CA -1.794 60.363 62.100 0.095 0.000 1.025 179 T CB 1.295 70.213 68.868 0.083 0.000 1.079 179 T HN 0.238 nan 8.240 nan 0.000 0.516 180 P HA -0.039 nan 4.420 nan 0.000 0.220 180 P C 1.463 178.733 177.300 -0.051 0.000 1.148 180 P CA 0.883 63.939 63.100 -0.074 0.000 0.803 180 P CB 0.096 31.759 31.700 -0.061 0.000 0.782 181 Q N -0.332 119.466 119.800 -0.003 0.000 2.046 181 Q HA -0.149 4.191 4.340 -0.001 0.000 0.200 181 Q C 2.328 178.347 176.000 0.031 0.000 0.975 181 Q CA 1.612 57.418 55.803 0.005 0.000 0.836 181 Q CB -0.896 27.852 28.738 0.016 0.000 0.896 181 Q HN 0.395 nan 8.270 nan 0.000 0.428 182 Q N -0.288 119.566 119.800 0.089 0.000 2.061 182 Q HA -0.150 4.190 4.340 -0.001 0.000 0.204 182 Q C 2.089 178.205 176.000 0.193 0.000 0.984 182 Q CA 1.411 57.313 55.803 0.166 0.000 0.846 182 Q CB -0.399 28.531 28.738 0.320 0.000 0.902 182 Q HN 0.389 nan 8.270 nan 0.000 0.421 183 A N 1.542 124.459 122.820 0.162 0.000 1.883 183 A HA -0.305 4.014 4.320 -0.001 0.000 0.217 183 A C 2.157 179.786 177.584 0.074 0.000 1.186 183 A CA 1.962 54.095 52.037 0.161 0.000 0.624 183 A CB -0.674 18.189 19.000 -0.230 0.000 0.822 183 A HN 0.360 nan 8.150 nan 0.000 0.444 184 Q N 0.389 120.161 119.800 -0.046 0.000 2.124 184 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 184 Q C 1.926 177.925 176.000 -0.002 0.000 0.977 184 Q CA 2.310 58.068 55.803 -0.075 0.000 0.850 184 Q CB -0.474 28.209 28.738 -0.091 0.000 0.901 184 Q HN 0.776 nan 8.270 nan 0.000 0.429 185 E N -0.814 119.393 120.200 0.012 0.000 2.204 185 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 185 E C 1.521 178.115 176.600 -0.011 0.000 0.990 185 E CA 1.094 57.497 56.400 0.004 0.000 0.821 185 E CB -0.183 29.520 29.700 0.005 0.000 0.750 185 E HN 0.468 nan 8.360 nan 0.000 0.477 186 A N 0.758 123.565 122.820 -0.022 0.000 1.903 186 A HA -0.088 4.231 4.320 -0.001 0.000 0.213 186 A C 1.915 179.416 177.584 -0.138 0.000 1.185 186 A CA 1.025 52.949 52.037 -0.190 0.000 0.628 186 A CB -0.733 17.916 19.000 -0.585 0.000 0.830 186 A HN 0.385 nan 8.150 nan 0.000 0.446 187 H N -0.595 118.375 119.070 -0.167 0.000 2.423 187 H HA -0.034 4.522 4.556 -0.001 0.000 0.297 187 H C 2.439 177.741 175.328 -0.043 0.000 1.075 187 H CA 0.943 56.945 56.048 -0.077 0.000 1.342 187 H CB 0.077 29.826 29.762 -0.021 0.000 1.395 187 H HN 0.559 nan 8.280 nan 0.000 0.530 188 A N 1.160 124.031 122.820 0.084 0.000 1.969 188 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 188 A C 2.316 179.919 177.584 0.032 0.000 1.169 188 A CA 0.598 52.660 52.037 0.042 0.000 0.635 188 A CB -0.431 18.579 19.000 0.017 0.000 0.810 188 A HN 0.142 nan 8.150 nan 0.000 0.445 189 L N 0.486 121.716 121.223 0.012 0.000 1.971 189 L HA -0.202 4.137 4.340 -0.001 0.000 0.215 189 L C 2.468 179.376 176.870 0.063 0.000 1.072 189 L CA 1.877 56.729 54.840 0.019 0.000 0.758 189 L CB -0.960 41.086 42.059 -0.023 0.000 0.889 189 L HN 0.461 nan 8.230 nan 0.000 0.433 190 I N -1.276 119.314 120.570 0.033 0.000 2.208 190 I HA -0.351 3.819 4.170 -0.001 0.000 0.245 190 I C 2.675 178.883 176.117 0.151 0.000 1.097 190 I CA 1.253 62.604 61.300 0.085 0.000 1.363 190 I CB -0.539 37.472 38.000 0.018 0.000 1.051 190 I HN 0.334 nan 8.210 nan 0.000 0.413 191 R N 1.034 121.589 120.500 0.092 0.000 2.081 191 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 191 R C 2.514 178.848 176.300 0.057 0.000 1.131 191 R CA 1.856 57.999 56.100 0.072 0.000 0.960 191 R CB -0.056 30.273 30.300 0.048 0.000 0.856 191 R HN 0.295 nan 8.270 nan 0.000 0.436 192 S N -0.325 115.413 115.700 0.063 0.000 2.419 192 S HA -0.189 4.280 4.470 -0.001 0.000 0.235 192 S C 1.144 175.757 174.600 0.023 0.000 1.019 192 S CA 1.234 59.453 58.200 0.031 0.000 0.982 192 S CB -0.333 62.886 63.200 0.032 0.000 0.789 192 S HN 0.515 nan 8.310 nan 0.000 0.490 193 W N 2.263 123.531 121.300 -0.053 0.000 2.408 193 W HA -0.076 4.584 4.660 -0.000 0.000 0.311 193 W C 2.062 178.522 176.519 -0.097 0.000 1.190 193 W CA 0.790 58.100 57.345 -0.057 0.000 1.321 193 W CB -0.679 28.760 29.460 -0.034 0.000 1.143 193 W HN -0.007 nan 8.180 nan 0.000 0.501 194 V N 0.355 120.297 119.914 0.047 0.000 2.324 194 V HA -0.367 3.752 4.120 -0.001 0.000 0.250 194 V C 2.486 178.365 176.094 -0.359 0.000 1.060 194 V CA 2.268 64.447 62.300 -0.202 0.000 1.042 194 V CB -1.565 30.183 31.823 -0.125 0.000 0.650 194 V HN 0.368 nan 8.190 nan 0.000 0.450 195 S N 0.308 115.874 115.700 -0.225 0.000 2.338 195 S HA -0.212 4.257 4.470 -0.001 0.000 0.218 195 S C 2.355 176.804 174.600 -0.252 0.000 1.032 195 S CA 2.256 60.335 58.200 -0.202 0.000 0.999 195 S CB -0.499 62.630 63.200 -0.118 0.000 0.905 195 S HN 0.770 nan 8.310 nan 0.000 0.439 196 S N 0.151 115.688 115.700 -0.271 0.000 2.402 196 S HA 0.028 4.498 4.470 -0.001 0.000 0.229 196 S C 1.825 176.205 174.600 -0.367 0.000 1.021 196 S CA 1.241 59.281 58.200 -0.267 0.000 0.974 196 S CB -0.380 62.679 63.200 -0.235 0.000 0.800 196 S HN 0.553 nan 8.310 nan 0.000 0.484 197 K N -0.219 119.824 120.400 -0.594 0.000 2.334 197 K HA 0.437 4.756 4.320 -0.001 0.000 0.195 197 K C 1.401 177.668 176.600 -0.556 0.000 1.045 197 K CA 0.504 56.361 56.287 -0.717 0.000 1.004 197 K CB 0.264 31.962 32.500 -1.336 0.000 0.837 197 K HN 0.428 nan 8.250 nan 0.000 0.510 198 I N -1.693 118.570 120.570 -0.512 0.000 4.607 198 I HA 0.269 4.438 4.170 -0.001 0.000 0.324 198 I C 0.320 176.246 176.117 -0.317 0.000 1.279 198 I CA 0.037 61.074 61.300 -0.438 0.000 1.286 198 I CB 1.303 38.910 38.000 -0.655 0.000 1.265 198 I HN 0.070 nan 8.210 nan 0.000 0.446 199 G N 1.233 109.861 108.800 -0.287 0.000 2.462 199 G HA2 0.212 4.171 3.960 -0.001 0.000 0.424 199 G HA3 0.212 4.171 3.960 -0.001 0.000 0.424 199 G C 0.218 175.007 174.900 -0.184 0.000 1.573 199 G CA -0.224 44.756 45.100 -0.200 0.000 0.913 199 G HN 0.100 nan 8.290 nan 0.000 0.672 200 A N 1.466 124.205 122.820 -0.134 0.000 2.066 200 A HA 0.144 4.463 4.320 -0.001 0.000 0.218 200 A C 2.119 179.655 177.584 -0.080 0.000 1.157 200 A CA 2.315 54.290 52.037 -0.103 0.000 0.670 200 A CB -0.347 18.606 19.000 -0.079 0.000 0.804 200 A HN 1.018 nan 8.150 nan 0.000 0.453 201 D N 0.406 120.761 120.400 -0.075 0.000 2.097 201 D HA -0.147 4.492 4.640 -0.001 0.000 0.195 201 D C 1.687 177.959 176.300 -0.047 0.000 0.989 201 D CA 1.638 55.609 54.000 -0.049 0.000 0.827 201 D CB -1.111 39.666 40.800 -0.039 0.000 0.966 201 D HN 0.222 nan 8.370 nan 0.000 0.456 202 V N 1.263 121.126 119.914 -0.084 0.000 2.307 202 V HA -0.174 3.945 4.120 -0.001 0.000 0.245 202 V C 2.801 178.843 176.094 -0.086 0.000 1.045 202 V CA 1.844 64.090 62.300 -0.091 0.000 1.024 202 V CB -1.062 30.632 31.823 -0.214 0.000 0.651 202 V HN 0.389 nan 8.190 nan 0.000 0.449 203 A N 0.630 123.377 122.820 -0.121 0.000 1.940 203 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 203 A C 2.417 179.985 177.584 -0.027 0.000 1.176 203 A CA 2.070 54.057 52.037 -0.084 0.000 0.631 203 A CB -1.284 17.660 19.000 -0.093 0.000 0.814 203 A HN 0.536 nan 8.150 nan 0.000 0.446 204 G N -0.720 108.064 108.800 -0.027 0.000 2.459 204 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 204 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 204 G C 1.439 176.348 174.900 0.015 0.000 1.183 204 G CA 1.182 46.278 45.100 -0.007 0.000 0.776 204 G HN 0.589 nan 8.290 nan 0.000 0.552 205 E N -0.755 119.460 120.200 0.026 0.000 2.435 205 E HA 0.176 4.525 4.350 -0.001 0.000 0.195 205 E C 0.895 177.540 176.600 0.075 0.000 1.029 205 E CA -0.511 55.918 56.400 0.048 0.000 0.865 205 E CB 0.022 29.753 29.700 0.051 0.000 0.833 205 E HN 0.366 nan 8.360 nan 0.000 0.510 206 L N 1.226 122.498 121.223 0.082 0.000 2.416 206 L HA 0.222 4.561 4.340 -0.001 0.000 0.272 206 L C -0.409 176.534 176.870 0.121 0.000 1.161 206 L CA -0.229 54.686 54.840 0.126 0.000 0.845 206 L CB 0.652 42.803 42.059 0.154 0.000 1.119 206 L HN -0.208 nan 8.230 nan 0.000 0.464 207 R N 5.028 125.611 120.500 0.138 0.000 2.404 207 R HA 0.639 4.978 4.340 -0.001 0.000 0.291 207 R C -1.027 175.365 176.300 0.153 0.000 1.025 207 R CA -0.107 56.075 56.100 0.138 0.000 0.991 207 R CB 0.987 31.373 30.300 0.143 0.000 1.053 207 R HN 0.639 nan 8.270 nan 0.000 0.479 208 I N 4.747 125.420 120.570 0.171 0.000 2.468 208 I HA 0.296 4.465 4.170 -0.001 0.000 0.284 208 I C -0.596 175.705 176.117 0.307 0.000 1.038 208 I CA -0.583 60.839 61.300 0.205 0.000 1.083 208 I CB 1.062 39.176 38.000 0.190 0.000 1.223 208 I HN 0.243 nan 8.210 nan 0.000 0.443 209 L N 4.856 126.240 121.223 0.267 0.000 2.360 209 L HA 0.484 4.824 4.340 -0.001 0.000 0.271 209 L C -0.691 176.481 176.870 0.504 0.000 1.057 209 L CA -0.987 54.033 54.840 0.300 0.000 0.803 209 L CB 0.828 43.007 42.059 0.199 0.000 1.207 209 L HN 0.475 nan 8.230 nan 0.000 0.445 210 Y N 0.046 120.590 120.300 0.407 0.000 2.330 210 Y HA 0.533 5.082 4.550 -0.001 0.000 0.336 210 Y C 0.668 176.787 175.900 0.364 0.000 1.036 210 Y CA -0.543 57.858 58.100 0.501 0.000 1.125 210 Y CB 1.820 40.585 38.460 0.509 0.000 1.194 210 Y HN 0.613 nan 8.280 nan 0.000 0.469 211 G N 3.972 112.611 108.800 -0.268 0.000 3.690 211 G HA2 0.310 4.269 3.960 -0.001 0.000 0.283 211 G HA3 0.310 4.269 3.960 -0.001 0.000 0.283 211 G C 0.543 175.100 174.900 -0.572 0.000 1.057 211 G CA 0.097 45.025 45.100 -0.287 0.000 0.821 211 G HN 1.031 nan 8.290 nan 0.000 0.526 212 G N 0.734 108.748 108.800 -1.309 0.000 2.529 212 G HA2 0.335 4.294 3.960 -0.001 0.000 0.234 212 G HA3 0.335 4.294 3.960 -0.001 0.000 0.234 212 G C 0.233 174.952 174.900 -0.301 0.000 1.527 212 G CA -0.123 44.483 45.100 -0.824 0.000 1.062 212 G HN 0.285 nan 8.290 nan 0.000 0.558 213 S N 0.007 115.671 115.700 -0.059 0.000 2.416 213 S HA 0.396 4.866 4.470 -0.001 0.000 0.287 213 S C -0.058 174.591 174.600 0.083 0.000 1.139 213 S CA -0.516 57.692 58.200 0.013 0.000 1.058 213 S CB 0.934 64.137 63.200 0.005 0.000 0.967 213 S HN 0.988 nan 8.310 nan 0.000 0.495 214 V N 2.716 122.644 119.914 0.022 0.000 2.495 214 V HA 0.803 4.923 4.120 -0.001 0.000 0.298 214 V C -0.645 175.401 176.094 -0.080 0.000 1.031 214 V CA -0.793 61.463 62.300 -0.073 0.000 0.871 214 V CB 1.348 32.979 31.823 -0.319 0.000 0.988 214 V HN 0.884 nan 8.190 nan 0.000 0.432 215 N N 3.804 122.454 118.700 -0.083 0.000 3.002 215 N HA 0.649 5.388 4.740 -0.001 0.000 0.331 215 N C 0.901 176.371 175.510 -0.067 0.000 1.384 215 N CA -0.200 52.825 53.050 -0.042 0.000 0.780 215 N CB 1.114 39.595 38.487 -0.010 0.000 1.492 215 N HN 0.630 nan 8.380 nan 0.000 0.608 216 G N -1.429 107.356 108.800 -0.025 0.000 2.679 216 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.212 216 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.212 216 G C 0.694 175.578 174.900 -0.027 0.000 1.137 216 G CA 0.579 45.665 45.100 -0.024 0.000 0.787 216 G HN 0.407 nan 8.290 nan 0.000 0.534 217 K N 1.082 121.466 120.400 -0.027 0.000 2.214 217 K HA 0.042 4.361 4.320 -0.001 0.000 0.210 217 K C 2.041 178.627 176.600 -0.023 0.000 1.036 217 K CA 0.821 57.098 56.287 -0.017 0.000 0.958 217 K CB -0.488 32.008 32.500 -0.007 0.000 0.973 217 K HN 0.272 nan 8.250 nan 0.000 0.466 218 N N 1.284 119.964 118.700 -0.033 0.000 2.571 218 N HA 0.020 4.759 4.740 -0.001 0.000 0.189 218 N C 1.232 176.712 175.510 -0.050 0.000 1.154 218 N CA 0.916 53.947 53.050 -0.031 0.000 0.907 218 N CB -0.025 38.448 38.487 -0.023 0.000 0.977 218 N HN 0.121 nan 8.380 nan 0.000 0.449 219 A N 1.758 124.525 122.820 -0.088 0.000 1.841 219 A HA -0.070 4.250 4.320 -0.001 0.000 0.214 219 A C 2.353 180.000 177.584 0.104 0.000 1.195 219 A CA 0.887 52.849 52.037 -0.126 0.000 0.611 219 A CB -0.467 18.347 19.000 -0.309 0.000 0.835 219 A HN 0.161 nan 8.150 nan 0.000 0.443 220 R N -0.460 120.089 120.500 0.082 0.000 2.096 220 R HA -0.129 4.211 4.340 -0.001 0.000 0.240 220 R C 2.228 178.607 176.300 0.133 0.000 1.139 220 R CA 2.058 58.230 56.100 0.121 0.000 0.952 220 R CB -1.372 28.963 30.300 0.058 0.000 0.854 220 R HN 0.636 nan 8.270 nan 0.000 0.436 221 T N 1.364 115.963 114.554 0.074 0.000 2.849 221 T HA -0.122 4.227 4.350 -0.001 0.000 0.270 221 T C 1.916 176.640 174.700 0.040 0.000 1.066 221 T CA 0.963 63.088 62.100 0.041 0.000 1.130 221 T CB -0.051 68.827 68.868 0.017 0.000 0.864 221 T HN 0.172 nan 8.240 nan 0.000 0.481 222 L N -1.175 120.109 121.223 0.101 0.000 2.354 222 L HA 0.200 4.540 4.340 -0.001 0.000 0.212 222 L C 2.175 179.126 176.870 0.134 0.000 1.091 222 L CA 0.453 55.347 54.840 0.090 0.000 0.828 222 L CB -0.143 41.998 42.059 0.137 0.000 0.973 222 L HN 0.169 nan 8.230 nan 0.000 0.461 223 Y N 0.694 121.085 120.300 0.152 0.000 2.373 223 Y HA -0.203 4.346 4.550 -0.001 0.000 0.293 223 Y C 2.439 178.314 175.900 -0.041 0.000 1.129 223 Y CA 1.317 59.425 58.100 0.013 0.000 1.226 223 Y CB -0.037 38.449 38.460 0.043 0.000 1.000 223 Y HN 0.203 nan 8.280 nan 0.000 0.549 224 Q N -0.213 119.569 119.800 -0.030 0.000 2.170 224 Q HA -0.180 4.160 4.340 -0.001 0.000 0.203 224 Q C 0.631 176.530 176.000 -0.169 0.000 0.976 224 Q CA 0.637 56.385 55.803 -0.092 0.000 0.858 224 Q CB -0.125 28.603 28.738 -0.016 0.000 0.907 224 Q HN 0.300 nan 8.270 nan 0.000 0.433 225 Q N 0.520 120.217 119.800 -0.172 0.000 2.333 225 Q HA -0.101 4.238 4.340 -0.001 0.000 0.299 225 Q C 0.813 176.671 176.000 -0.237 0.000 1.067 225 Q CA 0.614 56.306 55.803 -0.184 0.000 0.943 225 Q CB 0.472 29.092 28.738 -0.196 0.000 1.233 225 Q HN 0.176 nan 8.270 nan 0.000 0.401 226 R N 2.536 122.934 120.500 -0.171 0.000 2.081 226 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 226 R C -0.000 176.206 176.300 -0.156 0.000 1.131 226 R CA 1.754 57.763 56.100 -0.152 0.000 0.960 226 R CB 0.273 30.516 30.300 -0.095 0.000 0.856 226 R HN 0.656 nan 8.270 nan 0.000 0.436 227 D N 0.453 120.770 120.400 -0.140 0.000 2.339 227 D HA 0.048 4.687 4.640 -0.001 0.000 0.217 227 D C -0.186 176.044 176.300 -0.116 0.000 1.050 227 D CA 0.178 54.130 54.000 -0.079 0.000 0.856 227 D CB 0.623 41.432 40.800 0.015 0.000 0.922 227 D HN 0.010 nan 8.370 nan 0.000 0.518 228 V N 1.788 121.518 119.914 -0.305 0.000 2.455 228 V HA 0.105 4.224 4.120 -0.001 0.000 0.273 228 V C 0.652 176.575 176.094 -0.285 0.000 1.045 228 V CA -0.107 61.981 62.300 -0.353 0.000 0.976 228 V CB 0.937 32.503 31.823 -0.428 0.000 0.993 228 V HN 0.041 nan 8.190 nan 0.000 0.475 229 N N 3.304 121.968 118.700 -0.059 0.000 2.282 229 N HA 0.533 5.273 4.740 -0.001 0.000 0.240 229 N C 0.365 175.938 175.510 0.104 0.000 1.182 229 N CA 0.211 53.302 53.050 0.069 0.000 0.874 229 N CB 1.123 39.668 38.487 0.095 0.000 1.126 229 N HN 0.909 nan 8.380 nan 0.000 0.516 230 G N 0.224 108.950 108.800 -0.122 0.000 2.362 230 G HA2 0.203 4.163 3.960 -0.001 0.000 0.288 230 G HA3 0.203 4.163 3.960 -0.001 0.000 0.288 230 G C -2.128 172.351 174.900 -0.701 0.000 1.305 230 G CA -0.976 43.893 45.100 -0.386 0.000 0.910 230 G HN 0.019 nan 8.290 nan 0.000 0.518 231 F N -0.878 119.177 119.950 0.175 0.000 2.578 231 F HA 0.725 5.252 4.527 -0.001 0.000 0.311 231 F C -0.291 175.598 175.800 0.149 0.000 1.094 231 F CA -0.923 57.187 58.000 0.184 0.000 0.923 231 F CB 2.281 41.380 39.000 0.164 0.000 1.230 231 F HN 0.440 nan 8.300 nan 0.000 0.450 232 L N 4.098 125.530 121.223 0.347 0.000 2.313 232 L HA 0.677 5.017 4.340 -0.001 0.000 0.273 232 L C -1.056 175.925 176.870 0.185 0.000 1.028 232 L CA -0.454 54.514 54.840 0.214 0.000 0.871 232 L CB 0.542 42.687 42.059 0.144 0.000 1.242 232 L HN 0.384 nan 8.230 nan 0.000 0.434 233 V N 4.116 124.153 119.914 0.205 0.000 2.617 233 V HA 0.782 4.901 4.120 -0.001 0.000 0.298 233 V C 0.880 177.037 176.094 0.104 0.000 1.048 233 V CA 0.052 62.454 62.300 0.169 0.000 0.964 233 V CB 0.952 32.947 31.823 0.286 0.000 1.004 233 V HN 0.767 nan 8.190 nan 0.000 0.466 234 G N 1.593 110.446 108.800 0.089 0.000 3.434 234 G HA2 0.452 4.411 3.960 -0.001 0.000 0.192 234 G HA3 0.452 4.411 3.960 -0.001 0.000 0.192 234 G C 1.240 176.195 174.900 0.092 0.000 1.704 234 G CA 0.283 45.429 45.100 0.077 0.000 0.936 234 G HN 0.984 nan 8.290 nan 0.000 0.623 235 G N 1.014 109.855 108.800 0.069 0.000 2.732 235 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.222 235 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.222 235 G C 2.086 177.035 174.900 0.081 0.000 1.203 235 G CA 2.720 47.856 45.100 0.060 0.000 0.780 235 G HN 1.251 nan 8.290 nan 0.000 0.621 236 A N 0.773 123.653 122.820 0.099 0.000 2.023 236 A HA -0.173 4.146 4.320 -0.001 0.000 0.223 236 A C 2.692 180.409 177.584 0.221 0.000 1.180 236 A CA 3.163 55.288 52.037 0.146 0.000 0.659 236 A CB -0.863 18.229 19.000 0.153 0.000 0.817 236 A HN 1.184 nan 8.150 nan 0.000 0.466 237 S N -0.708 115.107 115.700 0.191 0.000 2.474 237 S HA 0.047 4.517 4.470 -0.001 0.000 0.235 237 S C 1.481 176.235 174.600 0.257 0.000 0.997 237 S CA 1.241 59.517 58.200 0.126 0.000 0.949 237 S CB -0.450 62.710 63.200 -0.066 0.000 0.766 237 S HN 0.491 nan 8.310 nan 0.000 0.517 238 L N -0.137 121.153 121.223 0.111 0.000 2.529 238 L HA 0.301 4.640 4.340 -0.001 0.000 0.223 238 L C 1.004 177.852 176.870 -0.036 0.000 1.113 238 L CA 0.250 55.037 54.840 -0.088 0.000 0.861 238 L CB -0.060 41.906 42.059 -0.155 0.000 1.012 238 L HN 0.139 nan 8.230 nan 0.000 0.461 239 K N -0.002 120.445 120.400 0.079 0.000 2.177 239 K HA 0.284 4.603 4.320 -0.001 0.000 0.238 239 K C -1.641 175.068 176.600 0.181 0.000 1.015 239 K CA -1.779 54.558 56.287 0.084 0.000 0.922 239 K CB 0.831 33.384 32.500 0.088 0.000 1.127 239 K HN -0.349 nan 8.250 nan 0.000 0.469 240 P HA -0.068 nan 4.420 nan 0.000 0.222 240 P C 0.376 177.824 177.300 0.246 0.000 1.153 240 P CA 1.070 64.294 63.100 0.208 0.000 0.798 240 P CB 0.198 31.969 31.700 0.118 0.000 0.796 241 E N -1.312 118.996 120.200 0.180 0.000 2.324 241 E HA -0.243 4.106 4.350 -0.001 0.000 0.205 241 E C 1.564 178.279 176.600 0.192 0.000 1.031 241 E CA 0.758 57.246 56.400 0.147 0.000 0.836 241 E CB -0.654 29.114 29.700 0.113 0.000 0.742 241 E HN 0.210 nan 8.360 nan 0.000 0.491 242 F N 0.447 120.480 119.950 0.138 0.000 2.171 242 F HA -0.194 4.332 4.527 -0.001 0.000 0.300 242 F C 2.059 177.900 175.800 0.069 0.000 1.090 242 F CA 0.911 58.983 58.000 0.119 0.000 1.293 242 F CB -0.164 38.972 39.000 0.227 0.000 1.013 242 F HN -0.186 nan 8.300 nan 0.000 0.486 243 V N 0.230 120.261 119.914 0.194 0.000 2.594 243 V HA -0.274 3.846 4.120 -0.001 0.000 0.253 243 V C 1.712 177.781 176.094 -0.042 0.000 1.069 243 V CA 2.164 64.495 62.300 0.052 0.000 1.082 243 V CB -0.643 31.290 31.823 0.184 0.000 0.680 243 V HN 0.264 nan 8.190 nan 0.000 0.469 244 D N -0.218 120.176 120.400 -0.011 0.000 2.183 244 D HA -0.006 4.633 4.640 -0.001 0.000 0.205 244 D C 1.920 178.168 176.300 -0.087 0.000 0.962 244 D CA 0.876 54.859 54.000 -0.029 0.000 0.849 244 D CB -0.142 40.661 40.800 0.005 0.000 0.978 244 D HN 0.391 nan 8.370 nan 0.000 0.488 245 I N 0.485 120.971 120.570 -0.142 0.000 2.493 245 I HA -0.166 4.003 4.170 -0.001 0.000 0.254 245 I C 2.035 178.028 176.117 -0.207 0.000 1.160 245 I CA 0.601 61.791 61.300 -0.184 0.000 1.445 245 I CB -0.071 37.799 38.000 -0.217 0.000 1.086 245 I HN -0.024 nan 8.210 nan 0.000 0.433 246 I N 0.496 120.854 120.570 -0.352 0.000 2.163 246 I HA -0.257 3.913 4.170 -0.001 0.000 0.240 246 I C 2.368 178.416 176.117 -0.116 0.000 1.081 246 I CA 1.395 62.490 61.300 -0.342 0.000 1.353 246 I CB -0.296 37.428 38.000 -0.460 0.000 1.054 246 I HN 0.038 nan 8.210 nan 0.000 0.407 247 K N 1.027 121.383 120.400 -0.073 0.000 2.211 247 K HA -0.131 4.188 4.320 -0.001 0.000 0.204 247 K C 2.014 178.545 176.600 -0.116 0.000 1.047 247 K CA 1.319 57.589 56.287 -0.029 0.000 0.935 247 K CB -0.308 32.180 32.500 -0.019 0.000 0.728 247 K HN 0.335 nan 8.250 nan 0.000 0.452 248 A N 0.703 123.467 122.820 -0.092 0.000 2.178 248 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 248 A C 1.890 179.361 177.584 -0.188 0.000 1.157 248 A CA 1.798 53.800 52.037 -0.059 0.000 0.689 248 A CB -0.747 18.275 19.000 0.036 0.000 0.787 248 A HN 0.429 nan 8.150 nan 0.000 0.465 249 T N -3.095 111.246 114.554 -0.355 0.000 3.145 249 T HA 0.281 4.630 4.350 -0.001 0.000 0.255 249 T C 0.611 174.817 174.700 -0.823 0.000 1.039 249 T CA -0.202 61.396 62.100 -0.837 0.000 0.928 249 T CB -0.182 68.270 68.868 -0.694 0.000 1.029 249 T HN 0.498 nan 8.240 nan 0.000 0.554 250 Q N 0.000 119.353 119.800 -0.746 0.000 2.315 250 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 250 Q CA 0.000 55.373 55.803 -0.716 0.000 1.022 250 Q CB 0.000 28.458 28.738 -0.467 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481