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 1tpd_1_B 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 0.000 174.594 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 K N 1.149 121.552 120.400 0.006 0.000 2.435 3 K HA 0.660 5.005 4.320 0.042 0.000 0.251 3 K C -2.656 173.968 176.600 0.040 0.000 0.954 3 K CA -2.042 54.252 56.287 0.012 0.000 0.820 3 K CB 1.440 33.941 32.500 0.002 0.000 1.292 3 K HN 0.335 nan 8.250 nan 0.000 0.436 4 P HA -0.055 nan 4.420 nan 0.000 0.271 4 P C -0.929 176.422 177.300 0.084 0.000 1.244 4 P CA -0.455 62.683 63.100 0.064 0.000 0.793 4 P CB 0.439 32.182 31.700 0.071 0.000 0.984 5 Q N 1.375 121.225 119.800 0.083 0.000 2.263 5 Q HA 0.065 4.430 4.340 0.042 0.000 0.289 5 Q C -1.998 174.060 176.000 0.095 0.000 1.061 5 Q CA -1.260 54.595 55.803 0.086 0.000 0.927 5 Q CB 0.022 28.805 28.738 0.075 0.000 1.154 5 Q HN 0.246 nan 8.270 nan 0.000 0.378 6 P HA 0.184 nan 4.420 nan 0.000 0.274 6 P C -0.756 176.552 177.300 0.014 0.000 1.237 6 P CA 0.148 63.296 63.100 0.079 0.000 0.793 6 P CB 0.700 32.426 31.700 0.044 0.000 0.977 7 I N 0.689 121.266 120.570 0.012 0.000 2.465 7 I HA 0.522 4.717 4.170 0.042 0.000 0.291 7 I C -0.092 176.010 176.117 -0.025 0.000 1.014 7 I CA -0.974 60.319 61.300 -0.012 0.000 1.093 7 I CB 2.017 40.063 38.000 0.076 0.000 1.267 7 I HN 0.284 nan 8.210 nan 0.000 0.431 8 A N 5.411 128.184 122.820 -0.079 0.000 2.431 8 A HA 0.809 5.154 4.320 0.042 0.000 0.318 8 A C -0.255 177.372 177.584 0.071 0.000 1.330 8 A CA -0.479 51.556 52.037 -0.005 0.000 0.804 8 A CB 0.671 19.550 19.000 -0.202 0.000 1.135 8 A HN 0.754 nan 8.150 nan 0.000 0.483 9 A N 2.019 124.934 122.820 0.159 0.000 2.274 9 A HA 0.720 5.065 4.320 0.042 0.000 0.309 9 A C 0.421 178.067 177.584 0.103 0.000 1.226 9 A CA 0.089 52.175 52.037 0.083 0.000 0.853 9 A CB 0.552 19.581 19.000 0.047 0.000 1.146 9 A HN 1.874 nan 8.150 nan 0.000 0.518 10 A N 3.256 125.986 122.820 -0.150 0.000 2.260 10 A HA 0.499 4.844 4.320 0.042 0.000 0.312 10 A C 0.047 177.422 177.584 -0.349 0.000 1.321 10 A CA -0.570 51.201 52.037 -0.443 0.000 0.928 10 A CB -0.195 18.204 19.000 -1.001 0.000 1.158 10 A HN 0.734 nan 8.150 nan 0.000 0.542 11 N N 3.168 121.795 118.700 -0.122 0.000 2.558 11 N HA 0.115 4.880 4.740 0.042 0.000 0.233 11 N C 0.229 175.793 175.510 0.091 0.000 1.038 11 N CA -0.632 52.388 53.050 -0.050 0.000 0.934 11 N CB 0.116 38.599 38.487 -0.006 0.000 1.175 11 N HN 0.699 nan 8.380 nan 0.000 0.512 12 W N 3.156 124.400 121.300 -0.093 0.000 2.595 12 W HA 0.110 4.789 4.660 0.032 0.000 0.257 12 W C 1.078 177.550 176.519 -0.078 0.000 1.267 12 W CA -0.142 57.154 57.345 -0.082 0.000 1.300 12 W CB -0.604 28.819 29.460 -0.062 0.000 1.120 12 W HN 0.516 nan 8.180 nan 0.000 0.618 13 K N -1.602 118.854 120.400 0.094 0.000 1.782 13 K HA -0.336 4.009 4.320 0.042 0.000 0.503 13 K C 0.072 176.680 176.600 0.014 0.000 1.802 13 K CA 1.101 57.383 56.287 -0.009 0.000 0.860 13 K CB -1.450 31.036 32.500 -0.023 0.000 1.373 13 K HN -0.014 nan 8.250 nan 0.000 0.711 14 C N 3.178 122.478 119.300 0.001 0.000 2.518 14 C HA 0.264 4.750 4.460 0.042 0.000 0.456 14 C C -0.649 174.352 174.990 0.018 0.000 1.016 14 C CA -0.159 58.864 59.018 0.008 0.000 1.210 14 C CB -2.371 25.377 27.740 0.013 0.000 1.542 14 C HN 0.369 nan 8.230 nan 0.000 0.545 15 N N 1.521 120.238 118.700 0.029 0.000 2.591 15 N HA 0.665 5.430 4.740 0.042 0.000 0.263 15 N C -0.653 174.834 175.510 -0.040 0.000 1.308 15 N CA 0.211 53.249 53.050 -0.020 0.000 0.837 15 N CB 2.136 40.580 38.487 -0.071 0.000 1.548 15 N HN 0.754 nan 8.380 nan 0.000 0.493 16 G N 0.194 108.924 108.800 -0.116 0.000 2.592 16 G HA2 0.101 4.086 3.960 0.042 0.000 0.685 16 G HA3 0.101 4.086 3.960 0.042 0.000 0.685 16 G C -1.046 173.752 174.900 -0.170 0.000 1.278 16 G CA -0.429 44.514 45.100 -0.263 0.000 0.822 16 G HN 0.764 nan 8.290 nan 0.000 0.652 17 S N 0.185 115.720 115.700 -0.275 0.000 2.677 17 S HA 0.645 5.140 4.470 0.042 0.000 0.304 17 S C 0.976 175.405 174.600 -0.284 0.000 1.108 17 S CA -0.253 57.839 58.200 -0.179 0.000 0.944 17 S CB 2.150 65.288 63.200 -0.103 0.000 1.127 17 S HN 0.813 nan 8.310 nan 0.000 0.511 18 Q N -0.290 119.425 119.800 -0.141 0.000 2.297 18 Q HA -0.190 4.175 4.340 0.042 0.000 0.208 18 Q C 1.760 177.673 176.000 -0.144 0.000 0.981 18 Q CA 1.575 57.300 55.803 -0.130 0.000 0.876 18 Q CB -0.190 28.535 28.738 -0.022 0.000 0.921 18 Q HN 0.734 nan 8.270 nan 0.000 0.446 19 Q N 0.196 119.913 119.800 -0.137 0.000 2.107 19 Q HA -0.086 4.279 4.340 0.042 0.000 0.195 19 Q C 2.105 178.003 176.000 -0.169 0.000 0.964 19 Q CA 1.849 57.576 55.803 -0.127 0.000 0.833 19 Q CB -0.247 28.434 28.738 -0.094 0.000 0.910 19 Q HN 0.323 nan 8.270 nan 0.000 0.465 20 S N 0.608 116.189 115.700 -0.199 0.000 2.365 20 S HA -0.200 4.295 4.470 0.042 0.000 0.225 20 S C 2.018 176.418 174.600 -0.333 0.000 1.039 20 S CA 1.570 59.624 58.200 -0.243 0.000 1.033 20 S CB -0.983 62.069 63.200 -0.246 0.000 0.887 20 S HN 0.431 nan 8.310 nan 0.000 0.447 21 L N 1.256 122.231 121.223 -0.413 0.000 1.970 21 L HA -0.128 4.237 4.340 0.042 0.000 0.212 21 L C 3.090 179.779 176.870 -0.301 0.000 1.071 21 L CA 1.687 56.236 54.840 -0.486 0.000 0.751 21 L CB -1.260 40.467 42.059 -0.553 0.000 0.889 21 L HN 0.346 nan 8.230 nan 0.000 0.432 22 S N -0.506 115.067 115.700 -0.212 0.000 2.389 22 S HA -0.270 4.225 4.470 0.042 0.000 0.231 22 S C 1.868 176.374 174.600 -0.157 0.000 1.052 22 S CA 1.771 59.886 58.200 -0.142 0.000 1.053 22 S CB -0.274 62.865 63.200 -0.103 0.000 0.886 22 S HN 0.438 nan 8.310 nan 0.000 0.456 23 E N -0.131 119.960 120.200 -0.183 0.000 2.072 23 E HA -0.106 4.269 4.350 0.042 0.000 0.191 23 E C 2.076 178.530 176.600 -0.242 0.000 0.985 23 E CA 0.799 57.093 56.400 -0.177 0.000 0.801 23 E CB -0.163 29.440 29.700 -0.162 0.000 0.750 23 E HN 0.245 nan 8.360 nan 0.000 0.452 24 L N 1.196 122.218 121.223 -0.334 0.000 2.005 24 L HA -0.138 4.227 4.340 0.042 0.000 0.207 24 L C 2.110 178.538 176.870 -0.736 0.000 1.072 24 L CA 1.477 56.001 54.840 -0.527 0.000 0.744 24 L CB -0.435 41.318 42.059 -0.509 0.000 0.895 24 L HN 0.136 nan 8.230 nan 0.000 0.433 25 I N -0.292 120.012 120.570 -0.445 0.000 2.315 25 I HA -0.339 3.856 4.170 0.042 0.000 0.251 25 I C 1.896 177.880 176.117 -0.220 0.000 1.125 25 I CA 1.354 62.484 61.300 -0.283 0.000 1.392 25 I CB -0.509 37.445 38.000 -0.077 0.000 1.065 25 I HN 0.323 nan 8.210 nan 0.000 0.424 26 D N 0.676 120.959 120.400 -0.194 0.000 2.117 26 D HA -0.134 4.531 4.640 0.042 0.000 0.198 26 D C 2.250 178.501 176.300 -0.082 0.000 0.982 26 D CA 0.824 54.759 54.000 -0.109 0.000 0.828 26 D CB -0.254 40.495 40.800 -0.084 0.000 0.967 26 D HN 0.246 nan 8.370 nan 0.000 0.464 27 L N 0.062 121.198 121.223 -0.145 0.000 2.013 27 L HA -0.238 4.127 4.340 0.042 0.000 0.212 27 L C 2.210 179.161 176.870 0.135 0.000 1.073 27 L CA 1.349 56.168 54.840 -0.035 0.000 0.753 27 L CB -0.243 41.752 42.059 -0.107 0.000 0.890 27 L HN -0.008 nan 8.230 nan 0.000 0.432 28 F N 0.297 120.231 119.950 -0.028 0.000 2.095 28 F HA -0.225 4.326 4.527 0.040 0.000 0.298 28 F C 2.493 178.248 175.800 -0.076 0.000 1.104 28 F CA 1.065 58.983 58.000 -0.136 0.000 1.232 28 F CB -1.452 37.252 39.000 -0.493 0.000 0.987 28 F HN 0.246 nan 8.300 nan 0.000 0.475 29 N N -0.306 118.470 118.700 0.128 0.000 2.453 29 N HA -0.087 4.678 4.740 0.042 0.000 0.183 29 N C 1.262 176.870 175.510 0.162 0.000 1.041 29 N CA 0.781 53.917 53.050 0.145 0.000 0.900 29 N CB -0.279 38.236 38.487 0.048 0.000 0.961 29 N HN 0.096 nan 8.380 nan 0.000 0.443 30 S N -0.611 115.178 115.700 0.149 0.000 2.582 30 S HA 0.139 4.634 4.470 0.042 0.000 0.234 30 S C 0.319 175.017 174.600 0.164 0.000 0.961 30 S CA -0.174 58.099 58.200 0.122 0.000 0.953 30 S CB 0.585 63.832 63.200 0.078 0.000 0.800 30 S HN 0.075 nan 8.310 nan 0.000 0.471 31 T N 2.058 116.770 114.554 0.263 0.000 2.767 31 T HA 0.290 4.665 4.350 0.042 0.000 0.284 31 T C -0.095 174.796 174.700 0.319 0.000 0.973 31 T CA -0.225 62.024 62.100 0.248 0.000 0.996 31 T CB 1.516 70.529 68.868 0.241 0.000 0.927 31 T HN 0.044 nan 8.240 nan 0.000 0.456 32 S N 3.462 119.280 115.700 0.197 0.000 2.405 32 S HA 0.395 4.890 4.470 0.042 0.000 0.291 32 S C -0.156 174.532 174.600 0.146 0.000 1.137 32 S CA -0.647 57.652 58.200 0.164 0.000 1.061 32 S CB -0.629 62.627 63.200 0.094 0.000 1.001 32 S HN 0.516 nan 8.310 nan 0.000 0.507 33 I N 5.596 126.269 120.570 0.171 0.000 2.388 33 I HA 0.279 4.474 4.170 0.042 0.000 0.281 33 I C 0.539 176.664 176.117 0.013 0.000 1.046 33 I CA -0.222 61.099 61.300 0.035 0.000 1.187 33 I CB 1.017 38.974 38.000 -0.072 0.000 1.351 33 I HN 0.636 nan 8.210 nan 0.000 0.472 34 N N 4.812 123.547 118.700 0.059 0.000 2.370 34 N HA 0.029 4.794 4.740 0.042 0.000 0.198 34 N C -0.002 175.580 175.510 0.120 0.000 1.156 34 N CA 0.045 53.145 53.050 0.083 0.000 0.839 34 N CB 0.104 38.646 38.487 0.092 0.000 0.989 34 N HN 0.608 nan 8.380 nan 0.000 0.468 35 H N -2.255 116.807 119.070 -0.014 0.000 2.960 35 H HA 0.268 4.849 4.556 0.043 0.000 0.338 35 H C -1.580 173.727 175.328 -0.035 0.000 1.261 35 H CA -0.857 55.176 56.048 -0.024 0.000 1.136 35 H CB 0.833 30.572 29.762 -0.038 0.000 1.875 35 H HN -0.217 nan 8.280 nan 0.000 0.550 36 D N 1.036 121.504 120.400 0.113 0.000 2.344 36 D HA 0.324 4.989 4.640 0.042 0.000 0.253 36 D C -0.907 175.398 176.300 0.008 0.000 1.255 36 D CA 0.204 54.218 54.000 0.023 0.000 0.894 36 D CB 0.117 40.953 40.800 0.061 0.000 1.067 36 D HN 0.476 nan 8.370 nan 0.000 0.492 37 V N 3.898 123.706 119.914 -0.176 0.000 2.817 37 V HA 0.323 4.468 4.120 0.042 0.000 0.303 37 V C -1.551 174.395 176.094 -0.248 0.000 1.151 37 V CA -0.814 61.361 62.300 -0.208 0.000 0.929 37 V CB 2.058 33.668 31.823 -0.355 0.000 1.030 37 V HN 0.463 nan 8.190 nan 0.000 0.427 38 Q N 5.172 124.855 119.800 -0.195 0.000 2.294 38 Q HA 0.494 4.859 4.340 0.042 0.000 0.257 38 Q C -0.908 174.847 176.000 -0.408 0.000 0.955 38 Q CA 0.111 55.757 55.803 -0.262 0.000 0.936 38 Q CB 0.998 29.648 28.738 -0.146 0.000 1.188 38 Q HN 0.879 nan 8.270 nan 0.000 0.420 39 C N 4.401 123.338 119.300 -0.605 0.000 2.295 39 C HA 0.696 5.182 4.460 0.042 0.000 0.331 39 C C -0.528 174.091 174.990 -0.619 0.000 1.280 39 C CA -0.734 57.816 59.018 -0.780 0.000 1.746 39 C CB 0.362 27.097 27.740 -1.675 0.000 2.328 39 C HN 0.663 nan 8.230 nan 0.000 0.521 40 V N 4.885 124.555 119.914 -0.406 0.000 2.495 40 V HA 0.506 4.651 4.120 0.042 0.000 0.298 40 V C -0.347 175.587 176.094 -0.267 0.000 1.031 40 V CA -0.460 61.608 62.300 -0.387 0.000 0.871 40 V CB 1.702 33.244 31.823 -0.468 0.000 0.988 40 V HN 0.622 nan 8.190 nan 0.000 0.432 41 V N 3.981 123.731 119.914 -0.274 0.000 2.326 41 V HA 0.667 4.812 4.120 0.042 0.000 0.281 41 V C 0.391 176.222 176.094 -0.438 0.000 1.015 41 V CA -0.457 61.563 62.300 -0.466 0.000 0.823 41 V CB 1.511 33.059 31.823 -0.458 0.000 1.009 41 V HN 0.978 nan 8.190 nan 0.000 0.436 42 A N 4.157 126.693 122.820 -0.472 0.000 2.412 42 A HA 0.727 5.072 4.320 0.042 0.000 0.334 42 A C 0.451 177.928 177.584 -0.178 0.000 1.419 42 A CA -0.221 51.668 52.037 -0.246 0.000 0.930 42 A CB 0.440 19.354 19.000 -0.143 0.000 1.149 42 A HN 0.902 nan 8.150 nan 0.000 0.515 43 S N 1.837 117.510 115.700 -0.044 0.000 2.722 43 S HA 0.705 5.200 4.470 0.042 0.000 0.292 43 S C 0.534 175.179 174.600 0.075 0.000 1.135 43 S CA 0.166 58.504 58.200 0.229 0.000 1.003 43 S CB 0.702 64.146 63.200 0.407 0.000 1.067 43 S HN 1.291 nan 8.310 nan 0.000 0.546 44 T N -0.315 114.317 114.554 0.130 0.000 2.855 44 T HA 0.166 4.541 4.350 0.042 0.000 0.322 44 T C 0.758 175.427 174.700 -0.051 0.000 1.088 44 T CA -0.185 61.869 62.100 -0.076 0.000 1.104 44 T CB -0.390 68.440 68.868 -0.063 0.000 0.996 44 T HN 0.469 nan 8.240 nan 0.000 0.549 45 F N 0.966 120.891 119.950 -0.041 0.000 2.202 45 F HA -0.038 4.510 4.527 0.036 0.000 0.301 45 F C 2.579 178.310 175.800 -0.115 0.000 1.082 45 F CA 0.589 58.543 58.000 -0.076 0.000 1.313 45 F CB -1.169 37.767 39.000 -0.106 0.000 1.024 45 F HN 0.378 nan 8.300 nan 0.000 0.495 46 V N -0.779 119.138 119.914 0.006 0.000 2.427 46 V HA -0.275 3.870 4.120 0.042 0.000 0.248 46 V C 1.776 177.796 176.094 -0.123 0.000 1.051 46 V CA 1.960 64.170 62.300 -0.149 0.000 1.048 46 V CB -0.757 30.884 31.823 -0.303 0.000 0.666 46 V HN 0.420 nan 8.190 nan 0.000 0.456 47 H N -0.996 118.144 119.070 0.116 0.000 2.547 47 H HA 0.145 4.720 4.556 0.033 0.000 0.266 47 H C 2.013 177.453 175.328 0.186 0.000 0.988 47 H CA 0.067 56.199 56.048 0.140 0.000 1.147 47 H CB -0.018 29.832 29.762 0.148 0.000 1.365 47 H HN 0.309 nan 8.280 nan 0.000 0.589 48 L N 0.372 121.758 121.223 0.272 0.000 1.989 48 L HA -0.229 4.136 4.340 0.042 0.000 0.211 48 L C 2.785 179.893 176.870 0.396 0.000 1.071 48 L CA 1.100 56.135 54.840 0.326 0.000 0.749 48 L CB -0.523 41.745 42.059 0.349 0.000 0.890 48 L HN 0.407 nan 8.230 nan 0.000 0.431 49 A N -0.169 122.918 122.820 0.445 0.000 1.892 49 A HA -0.319 4.026 4.320 0.042 0.000 0.218 49 A C 2.364 180.079 177.584 0.220 0.000 1.188 49 A CA 2.338 54.616 52.037 0.403 0.000 0.631 49 A CB -0.672 18.585 19.000 0.429 0.000 0.822 49 A HN 0.491 nan 8.150 nan 0.000 0.447 50 M N -0.780 118.944 119.600 0.206 0.000 2.117 50 M HA -0.155 4.350 4.480 0.042 0.000 0.262 50 M C 2.004 178.385 176.300 0.135 0.000 1.065 50 M CA 2.345 57.735 55.300 0.151 0.000 1.114 50 M CB -0.386 32.312 32.600 0.163 0.000 1.361 50 M HN 0.408 nan 8.290 nan 0.000 0.408 51 T N 0.662 115.324 114.554 0.179 0.000 2.770 51 T HA -0.145 4.230 4.350 0.042 0.000 0.263 51 T C 1.728 176.495 174.700 0.113 0.000 1.039 51 T CA 1.619 63.819 62.100 0.167 0.000 1.142 51 T CB -0.219 68.782 68.868 0.221 0.000 0.868 51 T HN 0.443 nan 8.240 nan 0.000 0.435 52 K N 1.221 121.691 120.400 0.117 0.000 2.009 52 K HA -0.185 4.160 4.320 0.042 0.000 0.210 52 K C 2.098 178.719 176.600 0.035 0.000 1.049 52 K CA 1.728 58.053 56.287 0.065 0.000 0.929 52 K CB -0.103 32.426 32.500 0.050 0.000 0.714 52 K HN 0.392 nan 8.250 nan 0.000 0.440 53 E N -0.092 120.132 120.200 0.040 0.000 2.085 53 E HA -0.206 4.169 4.350 0.042 0.000 0.194 53 E C 2.229 178.843 176.600 0.025 0.000 0.994 53 E CA 1.277 57.693 56.400 0.026 0.000 0.801 53 E CB -0.063 29.656 29.700 0.032 0.000 0.743 53 E HN 0.265 nan 8.360 nan 0.000 0.453 54 R N 0.205 120.725 120.500 0.034 0.000 2.282 54 R HA 0.153 4.518 4.340 0.042 0.000 0.195 54 R C 0.277 176.587 176.300 0.016 0.000 0.909 54 R CA -0.096 56.017 56.100 0.022 0.000 1.039 54 R CB 0.378 30.690 30.300 0.019 0.000 1.015 54 R HN 0.121 nan 8.270 nan 0.000 0.513 55 L N 2.459 123.698 121.223 0.026 0.000 2.325 55 L HA 0.089 4.454 4.340 0.042 0.000 0.284 55 L C 0.652 177.537 176.870 0.025 0.000 1.089 55 L CA 0.059 54.903 54.840 0.007 0.000 0.836 55 L CB 1.500 43.567 42.059 0.015 0.000 1.184 55 L HN 0.236 nan 8.230 nan 0.000 0.444 56 S N 1.637 117.355 115.700 0.032 0.000 2.559 56 S HA 0.031 4.526 4.470 0.042 0.000 0.226 56 S C 0.734 175.394 174.600 0.099 0.000 1.030 56 S CA -0.344 57.885 58.200 0.050 0.000 0.956 56 S CB -0.055 63.158 63.200 0.023 0.000 0.900 56 S HN 0.667 nan 8.310 nan 0.000 0.510 57 H N 4.492 123.571 119.070 0.015 0.000 3.034 57 H HA 0.153 4.733 4.556 0.039 0.000 0.324 57 H C -1.802 173.623 175.328 0.162 0.000 1.015 57 H CA -0.558 55.548 56.048 0.096 0.000 1.429 57 H CB 1.300 31.137 29.762 0.125 0.000 1.429 57 H HN 0.162 nan 8.280 nan 0.000 0.585 58 P HA -0.042 nan 4.420 nan 0.000 0.233 58 P C 0.874 178.310 177.300 0.226 0.000 1.167 58 P CA 0.594 63.817 63.100 0.205 0.000 0.770 58 P CB 0.458 32.208 31.700 0.083 0.000 0.837 59 K N -0.738 119.887 120.400 0.375 0.000 2.525 59 K HA 0.120 4.465 4.320 0.042 0.000 0.192 59 K C 0.213 176.671 176.600 -0.236 0.000 1.029 59 K CA 0.177 56.471 56.287 0.011 0.000 1.029 59 K CB -0.300 32.114 32.500 -0.144 0.000 0.814 59 K HN 0.238 nan 8.250 nan 0.000 0.503 60 F N 0.344 120.237 119.950 -0.096 0.000 2.469 60 F HA 0.255 4.810 4.527 0.045 0.000 0.332 60 F C 0.444 176.145 175.800 -0.166 0.000 1.103 60 F CA -1.406 56.495 58.000 -0.165 0.000 0.979 60 F CB 1.400 40.326 39.000 -0.123 0.000 1.137 60 F HN -0.306 nan 8.300 nan 0.000 0.463 61 V N 1.513 121.344 119.914 -0.137 0.000 2.960 61 V HA 0.775 4.920 4.120 0.042 0.000 0.315 61 V C -0.506 175.491 176.094 -0.162 0.000 1.087 61 V CA -1.194 60.988 62.300 -0.197 0.000 0.982 61 V CB 1.894 33.453 31.823 -0.441 0.000 1.039 61 V HN 0.676 nan 8.190 nan 0.000 0.437 62 I N 0.916 121.442 120.570 -0.074 0.000 2.437 62 I HA 1.007 5.202 4.170 0.042 0.000 0.298 62 I C 0.049 176.185 176.117 0.032 0.000 0.984 62 I CA -0.513 60.772 61.300 -0.026 0.000 1.214 62 I CB 1.385 39.417 38.000 0.053 0.000 1.365 62 I HN 1.050 nan 8.210 nan 0.000 0.469 63 A N 4.139 126.972 122.820 0.022 0.000 2.479 63 A HA 0.950 5.295 4.320 0.042 0.000 0.296 63 A C -0.458 177.182 177.584 0.093 0.000 1.121 63 A CA -0.582 51.534 52.037 0.131 0.000 0.743 63 A CB 1.353 20.435 19.000 0.138 0.000 1.323 63 A HN 1.160 nan 8.150 nan 0.000 0.415 64 A N -0.363 122.540 122.820 0.138 0.000 2.279 64 A HA 0.560 4.905 4.320 0.042 0.000 0.303 64 A C 0.406 177.953 177.584 -0.061 0.000 1.108 64 A CA -0.362 51.698 52.037 0.039 0.000 0.830 64 A CB 0.360 19.468 19.000 0.181 0.000 1.106 64 A HN 0.834 nan 8.150 nan 0.000 0.493 65 Q N -0.296 119.357 119.800 -0.245 0.000 2.403 65 Q HA 0.108 4.473 4.340 0.042 0.000 0.203 65 Q C -0.188 175.718 176.000 -0.157 0.000 0.932 65 Q CA 0.494 56.170 55.803 -0.212 0.000 0.945 65 Q CB 0.137 28.711 28.738 -0.273 0.000 1.045 65 Q HN 0.726 nan 8.270 nan 0.000 0.511 66 N N -1.076 117.558 118.700 -0.109 0.000 3.951 66 N HA 0.478 5.243 4.740 0.042 0.000 0.222 66 N C -2.212 173.373 175.510 0.126 0.000 1.352 66 N CA 0.114 53.159 53.050 -0.009 0.000 0.852 66 N CB 0.718 39.191 38.487 -0.023 0.000 1.444 66 N HN -0.019 nan 8.380 nan 0.000 0.473 67 A N 0.246 123.094 122.820 0.046 0.000 2.544 67 A HA 0.646 4.991 4.320 0.042 0.000 0.291 67 A C -1.518 176.020 177.584 -0.078 0.000 1.055 67 A CA -0.482 51.567 52.037 0.019 0.000 0.651 67 A CB 0.282 19.258 19.000 -0.041 0.000 1.296 67 A HN 0.980 nan 8.150 nan 0.000 0.431 68 I N -1.830 118.664 120.570 -0.126 0.000 2.648 68 I HA 0.790 4.985 4.170 0.042 0.000 0.304 68 I C 1.003 177.002 176.117 -0.197 0.000 1.009 68 I CA -0.428 60.759 61.300 -0.189 0.000 1.114 68 I CB 2.084 39.916 38.000 -0.280 0.000 1.293 68 I HN 0.887 nan 8.210 nan 0.000 0.449 69 A N 4.399 127.097 122.820 -0.202 0.000 1.877 69 A HA 0.005 4.350 4.320 0.042 0.000 0.216 69 A C 1.123 178.630 177.584 -0.128 0.000 1.186 69 A CA 1.301 53.244 52.037 -0.157 0.000 0.620 69 A CB -0.232 18.691 19.000 -0.129 0.000 0.822 69 A HN 0.804 nan 8.150 nan 0.000 0.443 70 K N -0.771 119.529 120.400 -0.168 0.000 2.395 70 K HA 0.527 4.872 4.320 0.042 0.000 0.247 70 K C -0.817 175.760 176.600 -0.037 0.000 0.973 70 K CA -0.578 55.665 56.287 -0.073 0.000 0.828 70 K CB 2.058 34.550 32.500 -0.014 0.000 1.272 70 K HN 0.185 nan 8.250 nan 0.000 0.439 71 S N 0.025 115.760 115.700 0.058 0.000 2.592 71 S HA 0.682 5.177 4.470 0.042 0.000 0.271 71 S C 0.229 174.981 174.600 0.254 0.000 1.326 71 S CA 0.173 58.444 58.200 0.118 0.000 1.024 71 S CB 1.304 64.544 63.200 0.068 0.000 0.921 71 S HN 0.874 nan 8.310 nan 0.000 0.527 72 G N 0.224 109.184 108.800 0.268 0.000 2.347 72 G HA2 0.361 4.346 3.960 0.042 0.000 0.224 72 G HA3 0.361 4.346 3.960 0.042 0.000 0.224 72 G C -1.045 173.812 174.900 -0.072 0.000 1.318 72 G CA -0.329 44.844 45.100 0.121 0.000 1.016 72 G HN 1.002 nan 8.290 nan 0.000 0.469 73 A N 0.113 122.626 122.820 -0.511 0.000 3.037 73 A HA 0.673 5.018 4.320 0.042 0.000 0.272 73 A C -0.642 176.425 177.584 -0.861 0.000 1.723 73 A CA -0.013 51.705 52.037 -0.532 0.000 1.413 73 A CB -1.317 17.416 19.000 -0.446 0.000 1.112 73 A HN 0.936 nan 8.150 nan 0.000 0.606 74 F N 0.439 120.369 119.950 -0.032 0.000 2.622 74 F HA 0.199 4.750 4.527 0.040 0.000 0.338 74 F C 0.707 176.480 175.800 -0.045 0.000 1.334 74 F CA -0.575 57.404 58.000 -0.035 0.000 1.179 74 F CB 0.598 39.576 39.000 -0.037 0.000 1.471 74 F HN 0.137 nan 8.300 nan 0.000 0.576 75 T N 1.289 115.872 114.554 0.048 0.000 2.866 75 T HA 0.319 4.694 4.350 0.042 0.000 0.293 75 T C 1.186 175.899 174.700 0.023 0.000 1.005 75 T CA 1.840 63.949 62.100 0.015 0.000 1.162 75 T CB 0.472 69.332 68.868 -0.012 0.000 0.968 75 T HN 1.016 nan 8.240 nan 0.000 0.530 76 G N 3.197 111.993 108.800 -0.007 0.000 2.258 76 G HA2 -0.177 3.808 3.960 0.042 0.000 0.233 76 G HA3 -0.177 3.808 3.960 0.042 0.000 0.233 76 G C 0.017 174.888 174.900 -0.049 0.000 1.006 76 G CA -0.374 44.713 45.100 -0.022 0.000 0.620 76 G HN 0.608 nan 8.290 nan 0.000 0.511 77 E N 0.098 120.276 120.200 -0.037 0.000 2.248 77 E HA 0.623 4.998 4.350 0.042 0.000 0.272 77 E C -0.119 176.367 176.600 -0.191 0.000 1.008 77 E CA -0.547 55.804 56.400 -0.082 0.000 0.856 77 E CB 2.108 31.797 29.700 -0.018 0.000 1.120 77 E HN 0.235 nan 8.360 nan 0.000 0.397 78 V N 2.091 121.804 119.914 -0.335 0.000 2.370 78 V HA 0.238 4.383 4.120 0.042 0.000 0.283 78 V C 0.352 176.310 176.094 -0.226 0.000 1.023 78 V CA -0.669 61.371 62.300 -0.434 0.000 0.857 78 V CB 1.374 32.566 31.823 -1.052 0.000 0.985 78 V HN 0.709 nan 8.190 nan 0.000 0.443 79 S N 4.701 120.311 115.700 -0.150 0.000 2.646 79 S HA 0.539 5.034 4.470 0.042 0.000 0.276 79 S C 1.003 175.574 174.600 -0.048 0.000 1.222 79 S CA -0.724 57.415 58.200 -0.102 0.000 1.014 79 S CB 1.255 64.413 63.200 -0.070 0.000 0.991 79 S HN 0.487 nan 8.310 nan 0.000 0.533 80 L N 1.074 122.263 121.223 -0.057 0.000 2.043 80 L HA -0.043 4.322 4.340 0.042 0.000 0.212 80 L C -0.666 176.333 176.870 0.215 0.000 1.075 80 L CA 1.451 56.290 54.840 -0.002 0.000 0.752 80 L CB -1.675 40.309 42.059 -0.126 0.000 0.891 80 L HN 0.545 nan 8.230 nan 0.000 0.432 81 P HA -0.175 nan 4.420 nan 0.000 0.216 81 P C 1.811 179.185 177.300 0.123 0.000 1.150 81 P CA 1.562 64.739 63.100 0.129 0.000 0.837 81 P CB 0.028 31.774 31.700 0.077 0.000 0.786 82 I N -1.433 119.188 120.570 0.085 0.000 2.315 82 I HA -0.188 4.007 4.170 0.042 0.000 0.248 82 I C 2.306 178.504 176.117 0.134 0.000 1.117 82 I CA 1.102 62.440 61.300 0.064 0.000 1.404 82 I CB -0.484 37.499 38.000 -0.029 0.000 1.071 82 I HN -0.135 nan 8.210 nan 0.000 0.419 83 L N 0.365 121.701 121.223 0.189 0.000 2.093 83 L HA -0.226 4.139 4.340 0.042 0.000 0.208 83 L C 2.556 179.626 176.870 0.332 0.000 1.085 83 L CA 1.350 56.379 54.840 0.314 0.000 0.755 83 L CB -0.519 41.786 42.059 0.411 0.000 0.904 83 L HN 0.178 nan 8.230 nan 0.000 0.435 84 K N 0.584 121.156 120.400 0.287 0.000 1.985 84 K HA -0.269 4.076 4.320 0.042 0.000 0.210 84 K C 1.801 178.457 176.600 0.092 0.000 1.047 84 K CA 2.178 58.523 56.287 0.097 0.000 0.932 84 K CB -0.171 32.377 32.500 0.079 0.000 0.716 84 K HN 0.201 nan 8.250 nan 0.000 0.439 85 D N -0.782 119.692 120.400 0.125 0.000 2.190 85 D HA -0.214 4.451 4.640 0.042 0.000 0.200 85 D C 1.551 177.948 176.300 0.162 0.000 0.992 85 D CA 0.981 55.052 54.000 0.117 0.000 0.854 85 D CB -0.063 40.808 40.800 0.119 0.000 0.936 85 D HN 0.240 nan 8.370 nan 0.000 0.462 86 F N -0.028 119.950 119.950 0.045 0.000 2.661 86 F HA 0.207 4.747 4.527 0.022 0.000 0.298 86 F C 1.712 177.541 175.800 0.048 0.000 1.137 86 F CA 1.131 59.162 58.000 0.051 0.000 1.454 86 F CB 0.300 39.344 39.000 0.073 0.000 1.103 86 F HN 0.102 nan 8.300 nan 0.000 0.577 87 G N 0.991 109.833 108.800 0.069 0.000 2.165 87 G HA2 -0.178 3.807 3.960 0.042 0.000 0.226 87 G HA3 -0.178 3.807 3.960 0.042 0.000 0.226 87 G C -0.454 174.476 174.900 0.050 0.000 1.035 87 G CA 0.107 45.201 45.100 -0.009 0.000 0.744 87 G HN 0.240 nan 8.290 nan 0.000 0.501 88 V N 1.001 120.998 119.914 0.139 0.000 2.427 88 V HA 0.476 4.621 4.120 0.042 0.000 0.286 88 V C 0.685 176.814 176.094 0.059 0.000 1.034 88 V CA -0.372 62.046 62.300 0.196 0.000 0.893 88 V CB 1.682 33.713 31.823 0.346 0.000 0.982 88 V HN 0.392 nan 8.190 nan 0.000 0.452 89 N N 2.094 120.863 118.700 0.115 0.000 2.166 89 N HA 0.088 4.853 4.740 0.042 0.000 0.213 89 N C -0.558 175.070 175.510 0.197 0.000 1.222 89 N CA 0.061 53.067 53.050 -0.073 0.000 0.900 89 N CB 0.896 39.375 38.487 -0.014 0.000 1.055 89 N HN 0.575 nan 8.380 nan 0.000 0.515 90 W N 1.336 122.736 121.300 0.167 0.000 2.689 90 W HA 0.686 5.371 4.660 0.041 0.000 0.340 90 W C -0.358 176.312 176.519 0.251 0.000 1.060 90 W CA -0.526 56.940 57.345 0.201 0.000 1.218 90 W CB 1.502 31.017 29.460 0.091 0.000 1.410 90 W HN -0.273 nan 8.180 nan 0.000 0.528 91 I N 1.975 122.789 120.570 0.405 0.000 2.775 91 I HA 0.430 4.625 4.170 0.042 0.000 0.295 91 I C -1.434 174.760 176.117 0.128 0.000 1.287 91 I CA -1.001 60.421 61.300 0.203 0.000 1.029 91 I CB 1.639 39.664 38.000 0.042 0.000 1.282 91 I HN 0.036 nan 8.210 nan 0.000 0.426 92 V N 7.463 127.426 119.914 0.082 0.000 2.432 92 V HA 0.455 4.600 4.120 0.042 0.000 0.275 92 V C -0.062 176.045 176.094 0.021 0.000 1.043 92 V CA -0.272 62.067 62.300 0.064 0.000 0.925 92 V CB 1.283 33.145 31.823 0.066 0.000 0.985 92 V HN 0.456 nan 8.190 nan 0.000 0.466 93 L N 3.295 124.523 121.223 0.007 0.000 2.370 93 L HA 0.718 5.083 4.340 0.042 0.000 0.266 93 L C 1.004 177.870 176.870 -0.006 0.000 1.002 93 L CA -0.454 54.375 54.840 -0.017 0.000 0.818 93 L CB 1.945 43.968 42.059 -0.060 0.000 1.325 93 L HN 0.845 nan 8.230 nan 0.000 0.418 94 G N 0.455 109.254 108.800 -0.002 0.000 2.221 94 G HA2 -0.265 3.720 3.960 0.042 0.000 0.265 94 G HA3 -0.265 3.720 3.960 0.042 0.000 0.265 94 G C 0.336 175.223 174.900 -0.021 0.000 1.041 94 G CA 0.112 45.204 45.100 -0.013 0.000 0.807 94 G HN 0.806 nan 8.290 nan 0.000 0.502 95 H N 0.983 120.022 119.070 -0.052 0.000 3.016 95 H HA 0.150 4.732 4.556 0.043 0.000 0.345 95 H C 2.143 177.416 175.328 -0.091 0.000 1.066 95 H CA 1.248 57.256 56.048 -0.066 0.000 1.390 95 H CB 0.809 30.539 29.762 -0.053 0.000 1.344 95 H HN 0.440 nan 8.280 nan 0.000 0.605 96 S N 3.075 118.476 115.700 -0.499 0.000 2.387 96 S HA -0.218 4.278 4.470 0.042 0.000 0.230 96 S C 1.618 176.129 174.600 -0.147 0.000 1.035 96 S CA 1.618 59.658 58.200 -0.266 0.000 1.014 96 S CB -0.208 62.792 63.200 -0.332 0.000 0.836 96 S HN 0.767 nan 8.310 nan 0.000 0.466 97 E N 1.285 121.527 120.200 0.070 0.000 2.118 97 E HA -0.100 4.275 4.350 0.042 0.000 0.195 97 E C 2.508 178.982 176.600 -0.209 0.000 0.992 97 E CA 1.212 57.459 56.400 -0.254 0.000 0.804 97 E CB -0.132 29.543 29.700 -0.041 0.000 0.741 97 E HN 0.575 nan 8.360 nan 0.000 0.458 98 R N 0.326 120.878 120.500 0.088 0.000 2.115 98 R HA 0.033 4.398 4.340 0.042 0.000 0.226 98 R C 2.294 178.642 176.300 0.079 0.000 1.100 98 R CA 0.679 56.910 56.100 0.218 0.000 0.980 98 R CB -0.128 30.284 30.300 0.186 0.000 0.875 98 R HN 0.102 nan 8.270 nan 0.000 0.445 99 R N 0.611 121.098 120.500 -0.022 0.000 2.073 99 R HA 0.025 4.391 4.340 0.042 0.000 0.229 99 R C 2.372 178.617 176.300 -0.091 0.000 1.120 99 R CA 1.228 57.300 56.100 -0.047 0.000 0.967 99 R CB -0.280 29.978 30.300 -0.069 0.000 0.862 99 R HN 0.156 nan 8.270 nan 0.000 0.436 100 A N 0.599 123.299 122.820 -0.200 0.000 1.855 100 A HA -0.155 4.190 4.320 0.042 0.000 0.215 100 A C 1.575 179.065 177.584 -0.156 0.000 1.191 100 A CA 1.276 53.175 52.037 -0.230 0.000 0.613 100 A CB -0.454 18.313 19.000 -0.389 0.000 0.829 100 A HN 0.320 nan 8.150 nan 0.000 0.442 101 Y N -3.144 117.017 120.300 -0.231 0.000 2.503 101 Y HA 0.204 4.779 4.550 0.041 0.000 0.277 101 Y C 0.975 176.528 175.900 -0.578 0.000 1.102 101 Y CA -0.299 57.491 58.100 -0.516 0.000 1.261 101 Y CB -0.473 37.416 38.460 -0.951 0.000 1.096 101 Y HN 0.381 nan 8.280 nan 0.000 0.546 102 Y N -0.315 120.062 120.300 0.128 0.000 2.681 102 Y HA 0.513 5.089 4.550 0.044 0.000 0.267 102 Y C 1.578 177.509 175.900 0.051 0.000 1.166 102 Y CA -0.644 57.511 58.100 0.092 0.000 1.209 102 Y CB 0.414 38.925 38.460 0.086 0.000 1.161 102 Y HN 0.174 nan 8.280 nan 0.000 0.534 103 G N 0.750 109.610 108.800 0.100 0.000 2.198 103 G HA2 -0.293 3.693 3.960 0.042 0.000 0.260 103 G HA3 -0.293 3.693 3.960 0.042 0.000 0.260 103 G C -0.209 174.725 174.900 0.056 0.000 1.025 103 G CA -0.114 45.027 45.100 0.068 0.000 0.769 103 G HN 0.479 nan 8.290 nan 0.000 0.507 104 E N 1.568 121.800 120.200 0.053 0.000 2.052 104 E HA 0.367 4.742 4.350 0.042 0.000 0.283 104 E C 1.014 177.616 176.600 0.005 0.000 1.071 104 E CA 0.273 56.690 56.400 0.028 0.000 0.851 104 E CB 0.623 30.341 29.700 0.030 0.000 1.066 104 E HN 0.495 nan 8.360 nan 0.000 0.396 105 T N 0.557 115.111 114.554 0.001 0.000 2.847 105 T HA 0.123 4.498 4.350 0.042 0.000 0.279 105 T C 1.133 175.823 174.700 -0.016 0.000 0.984 105 T CA -0.814 61.282 62.100 -0.007 0.000 0.988 105 T CB 0.917 69.784 68.868 -0.002 0.000 1.040 105 T HN 0.155 nan 8.240 nan 0.000 0.528 106 N N 0.731 119.420 118.700 -0.020 0.000 2.091 106 N HA -0.142 4.623 4.740 0.042 0.000 0.193 106 N C 1.707 177.203 175.510 -0.023 0.000 1.021 106 N CA 1.574 54.608 53.050 -0.026 0.000 0.862 106 N CB -0.486 37.985 38.487 -0.026 0.000 1.018 106 N HN 0.782 nan 8.380 nan 0.000 0.429 107 E N -0.011 120.179 120.200 -0.016 0.000 2.106 107 E HA 0.039 4.414 4.350 0.042 0.000 0.192 107 E C 1.960 178.548 176.600 -0.020 0.000 0.984 107 E CA 0.466 56.858 56.400 -0.014 0.000 0.806 107 E CB -0.033 29.664 29.700 -0.006 0.000 0.750 107 E HN 0.335 nan 8.360 nan 0.000 0.458 108 I N -0.530 120.028 120.570 -0.020 0.000 2.286 108 I HA -0.231 3.964 4.170 0.042 0.000 0.245 108 I C 1.965 178.059 176.117 -0.038 0.000 1.104 108 I CA 0.463 61.748 61.300 -0.026 0.000 1.397 108 I CB 0.011 38.001 38.000 -0.016 0.000 1.072 108 I HN 0.012 nan 8.210 nan 0.000 0.417 109 V N 1.098 120.991 119.914 -0.035 0.000 2.252 109 V HA -0.379 3.766 4.120 0.042 0.000 0.249 109 V C 2.737 178.797 176.094 -0.057 0.000 1.056 109 V CA 2.151 64.423 62.300 -0.046 0.000 1.022 109 V CB -1.313 30.484 31.823 -0.043 0.000 0.641 109 V HN 0.527 nan 8.190 nan 0.000 0.445 110 A N 0.099 122.890 122.820 -0.049 0.000 1.927 110 A HA -0.330 4.015 4.320 0.042 0.000 0.220 110 A C 1.926 179.477 177.584 -0.055 0.000 1.185 110 A CA 2.556 54.564 52.037 -0.050 0.000 0.639 110 A CB -0.793 18.189 19.000 -0.030 0.000 0.820 110 A HN 0.592 nan 8.150 nan 0.000 0.451 111 D N -0.856 119.514 120.400 -0.050 0.000 2.149 111 D HA -0.039 4.626 4.640 0.042 0.000 0.201 111 D C 1.993 178.248 176.300 -0.074 0.000 0.972 111 D CA 1.227 55.195 54.000 -0.053 0.000 0.835 111 D CB -0.154 40.618 40.800 -0.046 0.000 0.966 111 D HN 0.502 nan 8.370 nan 0.000 0.476 112 K N 0.101 120.451 120.400 -0.084 0.000 2.097 112 K HA -0.034 4.311 4.320 0.042 0.000 0.205 112 K C 2.037 178.561 176.600 -0.127 0.000 1.050 112 K CA 0.441 56.662 56.287 -0.110 0.000 0.938 112 K CB -0.020 32.416 32.500 -0.106 0.000 0.718 112 K HN -0.024 nan 8.250 nan 0.000 0.442 113 V N 1.458 121.303 119.914 -0.116 0.000 2.287 113 V HA -0.293 3.852 4.120 0.042 0.000 0.248 113 V C 2.337 178.354 176.094 -0.129 0.000 1.053 113 V CA 2.137 64.357 62.300 -0.133 0.000 1.027 113 V CB -0.685 31.055 31.823 -0.138 0.000 0.646 113 V HN 0.376 nan 8.190 nan 0.000 0.447 114 A N -0.078 122.678 122.820 -0.105 0.000 1.883 114 A HA -0.170 4.175 4.320 0.042 0.000 0.217 114 A C 2.434 179.975 177.584 -0.071 0.000 1.186 114 A CA 2.328 54.314 52.037 -0.085 0.000 0.624 114 A CB -0.883 18.081 19.000 -0.060 0.000 0.822 114 A HN 0.592 nan 8.150 nan 0.000 0.444 115 A N -0.161 122.614 122.820 -0.076 0.000 1.877 115 A HA 0.135 4.480 4.320 0.042 0.000 0.216 115 A C 2.548 180.095 177.584 -0.062 0.000 1.186 115 A CA 2.312 54.309 52.037 -0.065 0.000 0.620 115 A CB -1.180 17.771 19.000 -0.082 0.000 0.822 115 A HN 1.138 nan 8.150 nan 0.000 0.443 116 A N -0.561 122.179 122.820 -0.134 0.000 1.873 116 A HA -0.114 4.231 4.320 0.042 0.000 0.218 116 A C 2.269 179.900 177.584 0.078 0.000 1.193 116 A CA 2.104 54.044 52.037 -0.161 0.000 0.629 116 A CB -1.222 17.582 19.000 -0.326 0.000 0.826 116 A HN 0.465 nan 8.150 nan 0.000 0.447 117 V N -0.200 119.706 119.914 -0.014 0.000 2.287 117 V HA -0.282 3.863 4.120 0.042 0.000 0.248 117 V C 3.042 179.141 176.094 0.008 0.000 1.053 117 V CA 2.092 64.378 62.300 -0.023 0.000 1.027 117 V CB -1.162 30.598 31.823 -0.105 0.000 0.646 117 V HN 0.657 nan 8.190 nan 0.000 0.447 118 A N -0.993 121.831 122.820 0.005 0.000 2.076 118 A HA -0.184 4.161 4.320 0.042 0.000 0.220 118 A C 2.289 179.902 177.584 0.049 0.000 1.160 118 A CA 2.134 54.180 52.037 0.016 0.000 0.653 118 A CB -0.401 18.604 19.000 0.007 0.000 0.801 118 A HN 0.534 nan 8.150 nan 0.000 0.455 119 S N -2.102 113.667 115.700 0.116 0.000 2.556 119 S HA 0.387 4.882 4.470 0.042 0.000 0.216 119 S C 1.283 175.939 174.600 0.092 0.000 0.970 119 S CA 0.684 58.984 58.200 0.166 0.000 0.912 119 S CB 0.327 63.739 63.200 0.355 0.000 0.790 119 S HN 1.602 nan 8.310 nan 0.000 0.504 120 G N 1.100 109.939 108.800 0.064 0.000 2.131 120 G HA2 -0.228 3.757 3.960 0.042 0.000 0.223 120 G HA3 -0.228 3.757 3.960 0.042 0.000 0.223 120 G C -0.055 174.774 174.900 -0.118 0.000 0.990 120 G CA -0.471 44.601 45.100 -0.046 0.000 0.671 120 G HN 0.382 nan 8.290 nan 0.000 0.521 121 F N 0.502 120.393 119.950 -0.100 0.000 2.378 121 F HA 0.728 5.278 4.527 0.040 0.000 0.319 121 F C 1.219 176.847 175.800 -0.286 0.000 1.155 121 F CA -0.595 57.319 58.000 -0.143 0.000 1.157 121 F CB 0.616 39.561 39.000 -0.092 0.000 1.252 121 F HN -0.084 nan 8.300 nan 0.000 0.550 122 M N 2.072 121.471 119.600 -0.335 0.000 2.264 122 M HA 0.391 4.896 4.480 0.042 0.000 0.352 122 M C -0.918 175.156 176.300 -0.376 0.000 1.173 122 M CA -0.576 54.321 55.300 -0.673 0.000 1.075 122 M CB 1.327 32.806 32.600 -1.869 0.000 1.621 122 M HN 0.148 nan 8.290 nan 0.000 0.457 123 V N 4.815 124.571 119.914 -0.264 0.000 2.495 123 V HA 0.488 4.634 4.120 0.042 0.000 0.298 123 V C 0.005 176.064 176.094 -0.058 0.000 1.031 123 V CA -0.655 61.580 62.300 -0.109 0.000 0.871 123 V CB 2.076 33.824 31.823 -0.125 0.000 0.988 123 V HN 0.687 nan 8.190 nan 0.000 0.432 124 I N 4.313 124.916 120.570 0.054 0.000 2.287 124 I HA 0.525 4.720 4.170 0.042 0.000 0.290 124 I C 0.608 176.745 176.117 0.032 0.000 1.069 124 I CA -0.235 61.116 61.300 0.084 0.000 1.237 124 I CB 1.110 39.209 38.000 0.166 0.000 1.418 124 I HN 0.682 nan 8.210 nan 0.000 0.481 125 A N 6.375 129.191 122.820 -0.006 0.000 2.276 125 A HA 0.517 4.862 4.320 0.042 0.000 0.300 125 A C -0.220 177.351 177.584 -0.022 0.000 1.235 125 A CA -0.340 51.679 52.037 -0.030 0.000 0.867 125 A CB 0.233 19.193 19.000 -0.067 0.000 1.137 125 A HN 0.786 nan 8.150 nan 0.000 0.527 126 C N 3.305 122.578 119.300 -0.045 0.000 2.341 126 C HA 0.779 5.264 4.460 0.042 0.000 0.338 126 C C 0.343 175.275 174.990 -0.097 0.000 1.257 126 C CA -0.454 58.511 59.018 -0.088 0.000 1.883 126 C CB -0.715 26.926 27.740 -0.164 0.000 2.334 126 C HN 0.782 nan 8.230 nan 0.000 0.524 127 I N 0.335 120.848 120.570 -0.096 0.000 3.095 127 I HA 1.039 5.234 4.170 0.042 0.000 0.310 127 I C -0.181 175.881 176.117 -0.091 0.000 1.196 127 I CA -0.522 60.742 61.300 -0.061 0.000 0.985 127 I CB 2.286 40.281 38.000 -0.008 0.000 1.250 127 I HN 0.869 nan 8.210 nan 0.000 0.446 128 G N 1.928 110.705 108.800 -0.039 0.000 2.358 128 G HA2 0.404 4.389 3.960 0.042 0.000 0.301 128 G HA3 0.404 4.389 3.960 0.042 0.000 0.301 128 G C -2.165 172.756 174.900 0.036 0.000 1.539 128 G CA -0.622 44.443 45.100 -0.059 0.000 0.893 128 G HN 1.009 nan 8.290 nan 0.000 0.636 129 E N -0.139 120.154 120.200 0.155 0.000 2.227 129 E HA 0.703 5.078 4.350 0.042 0.000 0.268 129 E C 0.298 177.027 176.600 0.215 0.000 0.907 129 E CA -0.293 56.206 56.400 0.165 0.000 0.786 129 E CB 1.639 31.448 29.700 0.181 0.000 1.191 129 E HN 0.866 nan 8.360 nan 0.000 0.411 130 T N -0.246 114.391 114.554 0.138 0.000 2.788 130 T HA 0.143 4.518 4.350 0.042 0.000 0.280 130 T C 1.362 176.188 174.700 0.209 0.000 0.984 130 T CA -0.566 61.621 62.100 0.147 0.000 0.972 130 T CB 0.654 69.566 68.868 0.073 0.000 1.039 130 T HN 0.425 nan 8.240 nan 0.000 0.530 131 L N 0.670 122.022 121.223 0.215 0.000 2.043 131 L HA -0.129 4.236 4.340 0.042 0.000 0.212 131 L C 2.943 179.863 176.870 0.084 0.000 1.075 131 L CA 1.856 56.813 54.840 0.194 0.000 0.752 131 L CB -0.971 41.194 42.059 0.176 0.000 0.891 131 L HN 0.780 nan 8.230 nan 0.000 0.432 132 Q N -0.590 119.248 119.800 0.063 0.000 2.002 132 Q HA -0.267 4.099 4.340 0.042 0.000 0.204 132 Q C 2.092 178.100 176.000 0.013 0.000 0.988 132 Q CA 2.274 58.096 55.803 0.031 0.000 0.843 132 Q CB -0.290 28.465 28.738 0.027 0.000 0.908 132 Q HN 0.652 nan 8.270 nan 0.000 0.420 133 E N 0.336 120.549 120.200 0.022 0.000 2.070 133 E HA -0.276 4.099 4.350 0.042 0.000 0.197 133 E C 2.036 178.618 176.600 -0.029 0.000 1.004 133 E CA 1.518 57.923 56.400 0.008 0.000 0.805 133 E CB -0.199 29.519 29.700 0.030 0.000 0.744 133 E HN 0.185 nan 8.360 nan 0.000 0.451 134 R N 1.420 121.889 120.500 -0.052 0.000 2.062 134 R HA -0.139 4.226 4.340 0.042 0.000 0.231 134 R C 2.054 178.262 176.300 -0.154 0.000 1.136 134 R CA 1.664 57.655 56.100 -0.182 0.000 0.948 134 R CB -0.136 29.919 30.300 -0.407 0.000 0.845 134 R HN 0.076 nan 8.270 nan 0.000 0.430 135 E N 0.743 120.887 120.200 -0.092 0.000 2.118 135 E HA -0.140 4.235 4.350 0.042 0.000 0.195 135 E C 1.774 178.343 176.600 -0.052 0.000 0.992 135 E CA 1.754 58.114 56.400 -0.067 0.000 0.804 135 E CB -0.159 29.525 29.700 -0.026 0.000 0.741 135 E HN 0.545 nan 8.360 nan 0.000 0.458 136 S N -0.143 115.534 115.700 -0.038 0.000 2.607 136 S HA 0.183 4.678 4.470 0.042 0.000 0.224 136 S C 1.412 175.989 174.600 -0.038 0.000 0.969 136 S CA 0.396 58.578 58.200 -0.030 0.000 0.927 136 S CB 0.068 63.257 63.200 -0.018 0.000 0.772 136 S HN 0.396 nan 8.310 nan 0.000 0.533 137 G N 2.026 110.791 108.800 -0.058 0.000 2.295 137 G HA2 -0.286 3.699 3.960 0.042 0.000 0.287 137 G HA3 -0.286 3.699 3.960 0.042 0.000 0.287 137 G C 0.341 175.212 174.900 -0.047 0.000 1.055 137 G CA 0.043 45.104 45.100 -0.064 0.000 0.922 137 G HN 0.555 nan 8.290 nan 0.000 0.503 138 R N -0.650 119.825 120.500 -0.041 0.000 2.586 138 R HA 0.198 4.563 4.340 0.042 0.000 0.336 138 R C 2.127 178.415 176.300 -0.019 0.000 1.060 138 R CA 0.441 56.527 56.100 -0.024 0.000 1.079 138 R CB 0.092 30.384 30.300 -0.014 0.000 1.317 138 R HN 0.336 nan 8.270 nan 0.000 0.568 139 T N 1.088 115.623 114.554 -0.031 0.000 2.635 139 T HA -0.249 4.126 4.350 0.042 0.000 0.267 139 T C 2.039 176.735 174.700 -0.006 0.000 1.040 139 T CA 1.915 64.009 62.100 -0.009 0.000 1.156 139 T CB -0.097 68.748 68.868 -0.039 0.000 0.863 139 T HN 0.412 nan 8.240 nan 0.000 0.430 140 A N 1.349 124.155 122.820 -0.023 0.000 1.851 140 A HA -0.099 4.246 4.320 0.042 0.000 0.216 140 A C 2.643 180.211 177.584 -0.027 0.000 1.195 140 A CA 2.057 54.080 52.037 -0.024 0.000 0.622 140 A CB -1.212 17.780 19.000 -0.014 0.000 0.831 140 A HN 0.388 nan 8.150 nan 0.000 0.444 141 V N -0.445 119.459 119.914 -0.017 0.000 2.324 141 V HA -0.270 3.875 4.120 0.042 0.000 0.250 141 V C 2.423 178.500 176.094 -0.029 0.000 1.060 141 V CA 2.127 64.418 62.300 -0.016 0.000 1.042 141 V CB -1.493 30.326 31.823 -0.007 0.000 0.650 141 V HN 0.320 nan 8.190 nan 0.000 0.450 142 V N 1.008 120.911 119.914 -0.019 0.000 2.229 142 V HA -0.198 3.947 4.120 0.042 0.000 0.243 142 V C 2.678 178.754 176.094 -0.030 0.000 1.042 142 V CA 2.131 64.422 62.300 -0.014 0.000 1.000 142 V CB -0.628 31.202 31.823 0.012 0.000 0.637 142 V HN 0.541 nan 8.190 nan 0.000 0.446 143 V N -0.844 119.060 119.914 -0.017 0.000 2.392 143 V HA -0.234 3.911 4.120 0.042 0.000 0.249 143 V C 2.208 178.211 176.094 -0.152 0.000 1.059 143 V CA 2.103 64.382 62.300 -0.034 0.000 1.051 143 V CB -1.036 30.805 31.823 0.030 0.000 0.658 143 V HN 0.477 nan 8.190 nan 0.000 0.455 144 L N 0.455 121.557 121.223 -0.202 0.000 2.141 144 L HA -0.078 4.287 4.340 0.042 0.000 0.209 144 L C 2.799 179.432 176.870 -0.396 0.000 1.094 144 L CA 1.868 56.459 54.840 -0.415 0.000 0.763 144 L CB -1.293 40.552 42.059 -0.356 0.000 0.908 144 L HN 0.333 nan 8.230 nan 0.000 0.437 145 T N -0.654 113.785 114.554 -0.192 0.000 2.737 145 T HA -0.191 4.184 4.350 0.042 0.000 0.265 145 T C 1.922 176.544 174.700 -0.129 0.000 1.038 145 T CA 1.292 63.318 62.100 -0.123 0.000 1.144 145 T CB -0.184 68.649 68.868 -0.059 0.000 0.866 145 T HN 0.396 nan 8.240 nan 0.000 0.434 146 Q N 0.374 120.100 119.800 -0.124 0.000 2.030 146 Q HA -0.023 4.342 4.340 0.042 0.000 0.204 146 Q C 2.395 178.314 176.000 -0.135 0.000 0.986 146 Q CA 1.344 57.086 55.803 -0.102 0.000 0.843 146 Q CB -0.409 28.284 28.738 -0.075 0.000 0.904 146 Q HN 0.455 nan 8.270 nan 0.000 0.420 147 I N 0.512 120.946 120.570 -0.228 0.000 2.286 147 I HA -0.284 3.911 4.170 0.042 0.000 0.248 147 I C 2.133 178.086 176.117 -0.274 0.000 1.115 147 I CA 1.142 62.287 61.300 -0.259 0.000 1.392 147 I CB -0.100 37.678 38.000 -0.369 0.000 1.065 147 I HN 0.186 nan 8.210 nan 0.000 0.418 148 A N 0.333 122.905 122.820 -0.412 0.000 1.969 148 A HA -0.072 4.273 4.320 0.042 0.000 0.218 148 A C 2.439 180.035 177.584 0.020 0.000 1.169 148 A CA 1.407 53.350 52.037 -0.156 0.000 0.635 148 A CB -0.833 18.084 19.000 -0.137 0.000 0.810 148 A HN 0.534 nan 8.150 nan 0.000 0.445 149 A N 0.256 123.056 122.820 -0.034 0.000 1.877 149 A HA -0.104 4.241 4.320 0.042 0.000 0.216 149 A C 2.109 179.699 177.584 0.011 0.000 1.186 149 A CA 1.534 53.569 52.037 -0.003 0.000 0.620 149 A CB -0.601 18.384 19.000 -0.024 0.000 0.822 149 A HN 0.491 nan 8.150 nan 0.000 0.443 150 I N -0.257 120.310 120.570 -0.004 0.000 2.127 150 I HA -0.313 3.882 4.170 0.042 0.000 0.241 150 I C 3.011 179.162 176.117 0.058 0.000 1.075 150 I CA 1.220 62.515 61.300 -0.008 0.000 1.334 150 I CB -0.428 37.545 38.000 -0.044 0.000 1.040 150 I HN 0.366 nan 8.210 nan 0.000 0.405 151 A N 1.158 124.101 122.820 0.205 0.000 1.940 151 A HA -0.294 4.051 4.320 0.042 0.000 0.219 151 A C 2.214 179.961 177.584 0.272 0.000 1.176 151 A CA 2.251 54.531 52.037 0.406 0.000 0.631 151 A CB -0.568 18.855 19.000 0.705 0.000 0.814 151 A HN 0.427 nan 8.150 nan 0.000 0.446 152 K N 0.054 120.568 120.400 0.191 0.000 2.281 152 K HA -0.145 4.200 4.320 0.042 0.000 0.203 152 K C 1.322 177.978 176.600 0.093 0.000 1.046 152 K CA 2.061 58.428 56.287 0.134 0.000 0.938 152 K CB -0.200 32.360 32.500 0.101 0.000 0.737 152 K HN 0.344 nan 8.250 nan 0.000 0.458 153 K N -0.339 120.102 120.400 0.068 0.000 2.352 153 K HA 0.285 4.630 4.320 0.042 0.000 0.194 153 K C -0.073 176.542 176.600 0.025 0.000 1.038 153 K CA 0.109 56.414 56.287 0.031 0.000 1.023 153 K CB 0.338 32.837 32.500 -0.002 0.000 0.840 153 K HN 0.061 nan 8.250 nan 0.000 0.519 154 L N 0.899 122.150 121.223 0.047 0.000 2.399 154 L HA 0.313 4.678 4.340 0.042 0.000 0.265 154 L C 0.089 177.035 176.870 0.127 0.000 1.089 154 L CA -0.782 54.079 54.840 0.035 0.000 0.802 154 L CB 1.199 43.211 42.059 -0.079 0.000 1.180 154 L HN -0.084 nan 8.230 nan 0.000 0.454 155 K N 0.586 121.050 120.400 0.106 0.000 2.087 155 K HA 0.213 4.558 4.320 0.042 0.000 0.255 155 K C 0.589 177.332 176.600 0.237 0.000 0.988 155 K CA -0.657 55.710 56.287 0.133 0.000 0.915 155 K CB 1.596 34.143 32.500 0.079 0.000 1.043 155 K HN 0.391 nan 8.250 nan 0.000 0.457 156 K N 1.143 121.668 120.400 0.208 0.000 2.074 156 K HA -0.232 4.113 4.320 0.042 0.000 0.209 156 K C 1.813 178.575 176.600 0.270 0.000 1.048 156 K CA 1.833 58.265 56.287 0.241 0.000 0.926 156 K CB -0.159 32.393 32.500 0.086 0.000 0.713 156 K HN 0.713 nan 8.250 nan 0.000 0.444 157 A N 1.509 124.422 122.820 0.156 0.000 2.024 157 A HA -0.193 4.152 4.320 0.042 0.000 0.220 157 A C 1.436 179.084 177.584 0.106 0.000 1.164 157 A CA 1.953 54.059 52.037 0.114 0.000 0.643 157 A CB -0.411 18.628 19.000 0.063 0.000 0.806 157 A HN 0.353 nan 8.150 nan 0.000 0.451 158 D N -1.116 119.338 120.400 0.090 0.000 2.263 158 D HA -0.167 4.498 4.640 0.042 0.000 0.208 158 D C 1.303 177.532 176.300 -0.118 0.000 0.971 158 D CA 0.819 54.797 54.000 -0.036 0.000 0.867 158 D CB -0.397 40.345 40.800 -0.095 0.000 0.929 158 D HN 0.754 nan 8.370 nan 0.000 0.492 159 W N 1.757 123.059 121.300 0.004 0.000 2.468 159 W HA 0.011 4.697 4.660 0.043 0.000 0.262 159 W C 2.441 178.954 176.519 -0.009 0.000 1.241 159 W CA 0.786 58.135 57.345 0.006 0.000 1.232 159 W CB -0.483 28.990 29.460 0.022 0.000 1.124 159 W HN -0.044 nan 8.180 nan 0.000 0.597 160 A N 0.197 123.092 122.820 0.126 0.000 2.019 160 A HA -0.171 4.174 4.320 0.042 0.000 0.219 160 A C 1.806 179.376 177.584 -0.023 0.000 1.164 160 A CA 1.330 53.404 52.037 0.062 0.000 0.644 160 A CB -0.412 18.613 19.000 0.042 0.000 0.805 160 A HN 0.306 nan 8.150 nan 0.000 0.449 161 K N -0.615 119.735 120.400 -0.085 0.000 2.410 161 K HA 0.310 4.655 4.320 0.042 0.000 0.200 161 K C -0.872 175.597 176.600 -0.218 0.000 1.023 161 K CA -0.128 56.056 56.287 -0.172 0.000 1.149 161 K CB 0.683 33.086 32.500 -0.162 0.000 0.859 161 K HN 0.230 nan 8.250 nan 0.000 0.514 162 V N 1.497 121.305 119.914 -0.178 0.000 2.495 162 V HA 0.299 4.444 4.120 0.042 0.000 0.298 162 V C -0.362 175.707 176.094 -0.042 0.000 1.031 162 V CA -0.924 61.258 62.300 -0.197 0.000 0.871 162 V CB 2.040 33.599 31.823 -0.439 0.000 0.988 162 V HN -0.209 nan 8.190 nan 0.000 0.432 163 V N 5.657 125.558 119.914 -0.022 0.000 2.555 163 V HA 0.534 4.679 4.120 0.042 0.000 0.302 163 V C -0.466 175.677 176.094 0.083 0.000 1.038 163 V CA -0.621 61.724 62.300 0.075 0.000 0.887 163 V CB 2.001 33.896 31.823 0.121 0.000 0.991 163 V HN 0.567 nan 8.190 nan 0.000 0.434 164 I N 3.526 124.169 120.570 0.123 0.000 2.412 164 I HA 0.693 4.888 4.170 0.042 0.000 0.296 164 I C 0.403 176.573 176.117 0.089 0.000 0.987 164 I CA -0.534 60.827 61.300 0.102 0.000 1.180 164 I CB 1.600 39.681 38.000 0.135 0.000 1.340 164 I HN 0.715 nan 8.210 nan 0.000 0.455 165 A N 6.317 129.170 122.820 0.055 0.000 2.318 165 A HA 0.499 4.844 4.320 0.042 0.000 0.324 165 A C -1.323 176.263 177.584 0.003 0.000 1.170 165 A CA -0.496 51.567 52.037 0.043 0.000 0.810 165 A CB 0.698 19.716 19.000 0.030 0.000 1.198 165 A HN 0.557 nan 8.150 nan 0.000 0.484 166 Y N 2.061 122.303 120.300 -0.097 0.000 2.367 166 Y HA 0.433 5.008 4.550 0.042 0.000 0.342 166 Y C -0.126 175.709 175.900 -0.108 0.000 0.979 166 Y CA -0.420 57.613 58.100 -0.111 0.000 1.161 166 Y CB 0.759 39.101 38.460 -0.197 0.000 1.155 166 Y HN 0.683 nan 8.280 nan 0.000 0.503 167 E N 8.716 128.392 120.200 -0.874 0.000 2.113 167 E HA 0.237 4.612 4.350 0.042 0.000 0.273 167 E C -2.498 173.539 176.600 -0.940 0.000 0.924 167 E CA -2.312 53.605 56.400 -0.804 0.000 0.764 167 E CB 1.193 30.574 29.700 -0.532 0.000 1.104 167 E HN 0.452 nan 8.360 nan 0.000 0.406 168 P HA 0.020 nan 4.420 nan 0.000 0.230 168 P C 0.888 177.750 177.300 -0.731 0.000 1.791 168 P CA 0.009 62.658 63.100 -0.751 0.000 1.020 168 P CB 0.085 31.343 31.700 -0.736 0.000 1.977 169 V N 1.058 120.733 119.914 -0.398 0.000 2.453 169 V HA -0.201 3.944 4.120 0.042 0.000 0.252 169 V C 2.170 178.173 176.094 -0.151 0.000 1.068 169 V CA 1.843 64.001 62.300 -0.236 0.000 1.070 169 V CB -1.342 30.408 31.823 -0.122 0.000 0.664 169 V HN 0.551 nan 8.190 nan 0.000 0.461 170 W N 0.417 121.701 121.300 -0.026 0.000 2.611 170 W HA 0.162 4.847 4.660 0.043 0.000 0.251 170 W C 1.511 178.042 176.519 0.020 0.000 1.265 170 W CA 0.874 58.224 57.345 0.009 0.000 1.295 170 W CB -0.572 28.910 29.460 0.036 0.000 1.129 170 W HN 0.338 nan 8.180 nan 0.000 0.630 171 A N 0.377 122.837 122.820 -0.601 0.000 2.508 171 A HA 0.314 4.659 4.320 0.042 0.000 0.250 171 A C 0.674 178.082 177.584 -0.292 0.000 1.208 171 A CA -0.368 51.376 52.037 -0.489 0.000 0.960 171 A CB -0.327 18.130 19.000 -0.905 0.000 1.099 171 A HN 0.163 nan 8.150 nan 0.000 0.542 172 I N 1.248 121.655 120.570 -0.271 0.000 2.206 172 I HA 0.351 4.546 4.170 0.042 0.000 0.292 172 I C 1.217 177.282 176.117 -0.086 0.000 1.156 172 I CA 0.688 61.882 61.300 -0.177 0.000 1.356 172 I CB 0.057 37.931 38.000 -0.210 0.000 1.494 172 I HN 0.416 nan 8.210 nan 0.000 0.601 173 G N 3.044 111.809 108.800 -0.058 0.000 2.143 173 G HA2 -0.247 3.738 3.960 0.042 0.000 0.175 173 G HA3 -0.247 3.738 3.960 0.042 0.000 0.175 173 G C 0.623 175.527 174.900 0.007 0.000 1.004 173 G CA 0.254 45.346 45.100 -0.014 0.000 0.671 173 G HN 0.544 nan 8.290 nan 0.000 0.512 174 T N -2.685 111.877 114.554 0.013 0.000 3.085 174 T HA 0.498 4.873 4.350 0.042 0.000 0.264 174 T C 2.051 176.783 174.700 0.054 0.000 1.019 174 T CA 1.437 63.565 62.100 0.046 0.000 0.910 174 T CB 0.657 69.574 68.868 0.081 0.000 1.059 174 T HN 2.098 nan 8.240 nan 0.000 0.542 175 G N 1.800 110.624 108.800 0.039 0.000 2.179 175 G HA2 -0.229 3.756 3.960 0.042 0.000 0.260 175 G HA3 -0.229 3.756 3.960 0.042 0.000 0.260 175 G C 0.007 174.947 174.900 0.067 0.000 0.977 175 G CA 0.117 45.244 45.100 0.045 0.000 0.641 175 G HN 0.658 nan 8.290 nan 0.000 0.533 176 K N -0.063 120.391 120.400 0.089 0.000 2.098 176 K HA 0.659 5.004 4.320 0.042 0.000 0.261 176 K C -0.339 176.310 176.600 0.082 0.000 0.987 176 K CA -0.618 55.757 56.287 0.146 0.000 0.916 176 K CB 2.559 35.240 32.500 0.302 0.000 1.039 176 K HN 0.068 nan 8.250 nan 0.000 0.455 177 V N 1.376 121.370 119.914 0.132 0.000 2.531 177 V HA 0.355 4.500 4.120 0.042 0.000 0.301 177 V C -0.387 175.809 176.094 0.169 0.000 1.034 177 V CA -0.936 61.417 62.300 0.089 0.000 0.865 177 V CB 1.594 33.471 31.823 0.091 0.000 0.995 177 V HN 0.922 nan 8.190 nan 0.000 0.424 178 A N 3.597 126.477 122.820 0.099 0.000 2.304 178 A HA 0.814 5.159 4.320 0.042 0.000 0.301 178 A C 0.467 178.176 177.584 0.208 0.000 1.132 178 A CA -0.181 52.019 52.037 0.272 0.000 0.819 178 A CB 0.780 19.916 19.000 0.226 0.000 1.094 178 A HN 0.933 nan 8.150 nan 0.000 0.492 179 T N -0.454 114.226 114.554 0.209 0.000 2.897 179 T HA 0.553 4.928 4.350 0.042 0.000 0.278 179 T C -2.144 172.593 174.700 0.061 0.000 0.981 179 T CA -1.658 60.509 62.100 0.112 0.000 0.973 179 T CB 0.981 69.907 68.868 0.097 0.000 1.092 179 T HN 0.281 nan 8.240 nan 0.000 0.543 180 P HA -0.028 nan 4.420 nan 0.000 0.218 180 P C 1.409 178.678 177.300 -0.051 0.000 1.149 180 P CA 0.920 63.982 63.100 -0.063 0.000 0.817 180 P CB 0.050 31.717 31.700 -0.055 0.000 0.785 181 Q N -0.242 119.554 119.800 -0.006 0.000 2.079 181 Q HA -0.138 4.227 4.340 0.042 0.000 0.200 181 Q C 2.315 178.334 176.000 0.031 0.000 0.974 181 Q CA 1.516 57.319 55.803 0.000 0.000 0.840 181 Q CB -0.861 27.883 28.738 0.010 0.000 0.898 181 Q HN 0.408 nan 8.270 nan 0.000 0.430 182 Q N -0.172 119.682 119.800 0.090 0.000 2.124 182 Q HA -0.102 4.263 4.340 0.042 0.000 0.202 182 Q C 2.060 178.176 176.000 0.193 0.000 0.977 182 Q CA 1.247 57.147 55.803 0.161 0.000 0.850 182 Q CB -0.296 28.616 28.738 0.291 0.000 0.901 182 Q HN 0.401 nan 8.270 nan 0.000 0.429 183 A N 1.169 124.080 122.820 0.150 0.000 1.877 183 A HA -0.277 4.068 4.320 0.042 0.000 0.216 183 A C 2.145 179.775 177.584 0.077 0.000 1.186 183 A CA 1.696 53.822 52.037 0.149 0.000 0.620 183 A CB -0.598 18.239 19.000 -0.272 0.000 0.822 183 A HN 0.263 nan 8.150 nan 0.000 0.443 184 Q N 0.355 120.117 119.800 -0.063 0.000 2.077 184 Q HA -0.244 4.121 4.340 0.042 0.000 0.206 184 Q C 1.953 177.950 176.000 -0.006 0.000 0.989 184 Q CA 2.595 58.350 55.803 -0.081 0.000 0.853 184 Q CB -0.543 28.144 28.738 -0.086 0.000 0.907 184 Q HN 0.769 nan 8.270 nan 0.000 0.418 185 E N -0.940 119.259 120.200 -0.001 0.000 2.049 185 E HA -0.248 4.127 4.350 0.042 0.000 0.198 185 E C 1.767 178.345 176.600 -0.038 0.000 1.007 185 E CA 1.431 57.825 56.400 -0.010 0.000 0.809 185 E CB -0.372 29.325 29.700 -0.006 0.000 0.749 185 E HN 0.441 nan 8.360 nan 0.000 0.450 186 A N 0.833 123.600 122.820 -0.088 0.000 1.933 186 A HA -0.198 4.147 4.320 0.042 0.000 0.218 186 A C 2.002 179.445 177.584 -0.235 0.000 1.175 186 A CA 1.589 53.439 52.037 -0.313 0.000 0.628 186 A CB -0.908 17.550 19.000 -0.903 0.000 0.814 186 A HN 0.447 nan 8.150 nan 0.000 0.444 187 H N -0.676 118.278 119.070 -0.193 0.000 2.353 187 H HA -0.077 4.504 4.556 0.041 0.000 0.300 187 H C 2.582 177.879 175.328 -0.052 0.000 1.090 187 H CA 1.202 57.203 56.048 -0.078 0.000 1.327 187 H CB -0.124 29.627 29.762 -0.019 0.000 1.383 187 H HN 0.558 nan 8.280 nan 0.000 0.508 188 A N 1.432 124.293 122.820 0.069 0.000 1.940 188 A HA -0.164 4.181 4.320 0.042 0.000 0.219 188 A C 2.486 180.081 177.584 0.019 0.000 1.176 188 A CA 1.497 53.550 52.037 0.027 0.000 0.631 188 A CB -0.699 18.303 19.000 0.003 0.000 0.814 188 A HN 0.371 nan 8.150 nan 0.000 0.446 189 L N -0.579 120.644 121.223 0.000 0.000 2.056 189 L HA -0.057 4.308 4.340 0.042 0.000 0.207 189 L C 2.143 179.035 176.870 0.037 0.000 1.078 189 L CA 1.832 56.675 54.840 0.005 0.000 0.749 189 L CB -0.393 41.647 42.059 -0.031 0.000 0.901 189 L HN 0.340 nan 8.230 nan 0.000 0.433 190 I N -0.301 120.274 120.570 0.007 0.000 2.179 190 I HA -0.245 3.950 4.170 0.042 0.000 0.242 190 I C 2.816 178.998 176.117 0.109 0.000 1.088 190 I CA 1.554 62.878 61.300 0.041 0.000 1.357 190 I CB -0.437 37.557 38.000 -0.010 0.000 1.051 190 I HN 0.248 nan 8.210 nan 0.000 0.409 191 R N 0.660 121.204 120.500 0.073 0.000 2.103 191 R HA -0.186 4.179 4.340 0.042 0.000 0.242 191 R C 2.435 178.760 176.300 0.042 0.000 1.142 191 R CA 2.058 58.191 56.100 0.056 0.000 0.960 191 R CB -0.140 30.184 30.300 0.041 0.000 0.858 191 R HN 0.324 nan 8.270 nan 0.000 0.439 192 S N -0.351 115.381 115.700 0.052 0.000 2.356 192 S HA -0.200 4.295 4.470 0.042 0.000 0.223 192 S C 1.299 175.929 174.600 0.049 0.000 1.032 192 S CA 1.306 59.526 58.200 0.033 0.000 1.005 192 S CB -0.539 62.679 63.200 0.031 0.000 0.867 192 S HN 0.573 nan 8.310 nan 0.000 0.449 193 W N 2.407 123.671 121.300 -0.061 0.000 2.338 193 W HA -0.172 4.513 4.660 0.042 0.000 0.304 193 W C 1.984 178.438 176.519 -0.109 0.000 1.212 193 W CA 1.167 58.473 57.345 -0.066 0.000 1.264 193 W CB -0.409 29.025 29.460 -0.043 0.000 1.142 193 W HN 0.004 nan 8.180 nan 0.000 0.512 194 V N -0.027 119.964 119.914 0.128 0.000 2.295 194 V HA -0.329 3.816 4.120 0.042 0.000 0.246 194 V C 2.485 178.388 176.094 -0.318 0.000 1.049 194 V CA 2.089 64.296 62.300 -0.155 0.000 1.024 194 V CB -1.376 30.370 31.823 -0.129 0.000 0.648 194 V HN 0.317 nan 8.190 nan 0.000 0.447 195 S N -0.282 115.307 115.700 -0.185 0.000 2.369 195 S HA -0.300 4.195 4.470 0.042 0.000 0.225 195 S C 2.372 176.843 174.600 -0.215 0.000 1.043 195 S CA 2.601 60.700 58.200 -0.167 0.000 1.074 195 S CB -0.495 62.645 63.200 -0.100 0.000 0.962 195 S HN 0.656 nan 8.310 nan 0.000 0.433 196 S N -0.208 115.347 115.700 -0.242 0.000 2.355 196 S HA -0.008 4.487 4.470 0.042 0.000 0.222 196 S C 1.917 176.288 174.600 -0.381 0.000 1.031 196 S CA 1.529 59.568 58.200 -0.268 0.000 0.993 196 S CB -0.347 62.706 63.200 -0.246 0.000 0.859 196 S HN 0.422 nan 8.310 nan 0.000 0.453 197 K N 0.088 120.107 120.400 -0.635 0.000 2.262 197 K HA 0.324 4.669 4.320 0.042 0.000 0.200 197 K C 1.563 177.819 176.600 -0.573 0.000 1.049 197 K CA 0.679 56.508 56.287 -0.765 0.000 0.979 197 K CB 0.026 31.587 32.500 -1.565 0.000 0.773 197 K HN 0.373 nan 8.250 nan 0.000 0.474 198 I N -1.979 118.269 120.570 -0.537 0.000 3.136 198 I HA 0.309 4.504 4.170 0.042 0.000 0.262 198 I C 0.711 176.645 176.117 -0.305 0.000 1.132 198 I CA 0.567 61.606 61.300 -0.435 0.000 1.450 198 I CB -0.171 37.439 38.000 -0.650 0.000 1.315 198 I HN 0.037 nan 8.210 nan 0.000 0.460 199 G N 0.149 108.778 108.800 -0.285 0.000 2.270 199 G HA2 0.385 4.370 3.960 0.042 0.000 0.295 199 G HA3 0.385 4.370 3.960 0.042 0.000 0.295 199 G C 0.275 175.076 174.900 -0.164 0.000 1.732 199 G CA -0.073 44.912 45.100 -0.192 0.000 0.909 199 G HN 0.194 nan 8.290 nan 0.000 0.730 200 A N 1.438 124.186 122.820 -0.121 0.000 2.019 200 A HA 0.029 4.374 4.320 0.042 0.000 0.219 200 A C 2.126 179.666 177.584 -0.074 0.000 1.164 200 A CA 2.458 54.439 52.037 -0.094 0.000 0.644 200 A CB -0.330 18.626 19.000 -0.073 0.000 0.805 200 A HN 0.882 nan 8.150 nan 0.000 0.449 201 D N 0.185 120.543 120.400 -0.069 0.000 2.097 201 D HA -0.122 4.543 4.640 0.042 0.000 0.197 201 D C 1.839 178.115 176.300 -0.041 0.000 0.984 201 D CA 1.552 55.525 54.000 -0.045 0.000 0.826 201 D CB -1.156 39.624 40.800 -0.034 0.000 0.973 201 D HN 0.217 nan 8.370 nan 0.000 0.460 202 V N 1.785 121.656 119.914 -0.072 0.000 2.287 202 V HA -0.249 3.896 4.120 0.042 0.000 0.248 202 V C 2.922 178.978 176.094 -0.063 0.000 1.053 202 V CA 2.180 64.438 62.300 -0.070 0.000 1.027 202 V CB -1.086 30.613 31.823 -0.206 0.000 0.646 202 V HN 0.400 nan 8.190 nan 0.000 0.447 203 A N 0.290 123.043 122.820 -0.111 0.000 1.978 203 A HA -0.123 4.222 4.320 0.042 0.000 0.220 203 A C 2.363 179.935 177.584 -0.021 0.000 1.170 203 A CA 1.970 53.962 52.037 -0.075 0.000 0.636 203 A CB -1.076 17.867 19.000 -0.095 0.000 0.810 203 A HN 0.568 nan 8.150 nan 0.000 0.448 204 G N -0.895 107.894 108.800 -0.020 0.000 2.403 204 G HA2 -0.128 3.857 3.960 0.042 0.000 0.216 204 G HA3 -0.128 3.857 3.960 0.042 0.000 0.216 204 G C 1.417 176.328 174.900 0.019 0.000 1.154 204 G CA 0.859 45.957 45.100 -0.003 0.000 0.784 204 G HN 0.640 nan 8.290 nan 0.000 0.538 205 E N -0.781 119.437 120.200 0.030 0.000 2.318 205 E HA 0.121 4.496 4.350 0.042 0.000 0.193 205 E C 0.395 177.043 176.600 0.081 0.000 0.998 205 E CA -0.577 55.855 56.400 0.053 0.000 0.859 205 E CB 0.148 29.882 29.700 0.057 0.000 0.812 205 E HN 0.270 nan 8.360 nan 0.000 0.492 206 L N 1.964 123.242 121.223 0.091 0.000 2.462 206 L HA 0.053 4.418 4.340 0.042 0.000 0.272 206 L C -0.257 176.689 176.870 0.127 0.000 1.166 206 L CA 0.373 55.296 54.840 0.138 0.000 0.880 206 L CB 0.390 42.539 42.059 0.150 0.000 1.142 206 L HN -0.233 nan 8.230 nan 0.000 0.473 207 R N 5.351 125.937 120.500 0.143 0.000 2.254 207 R HA 0.528 4.893 4.340 0.042 0.000 0.318 207 R C -0.834 175.560 176.300 0.156 0.000 1.031 207 R CA 0.066 56.250 56.100 0.140 0.000 0.905 207 R CB 0.608 30.994 30.300 0.143 0.000 1.050 207 R HN 0.624 nan 8.270 nan 0.000 0.456 208 I N 5.617 126.288 120.570 0.169 0.000 2.405 208 I HA 0.236 4.431 4.170 0.042 0.000 0.280 208 I C -0.485 175.807 176.117 0.291 0.000 1.027 208 I CA -0.438 60.981 61.300 0.198 0.000 1.161 208 I CB 0.767 38.901 38.000 0.223 0.000 1.300 208 I HN 0.314 nan 8.210 nan 0.000 0.463 209 L N 5.152 126.515 121.223 0.234 0.000 2.375 209 L HA 0.322 4.687 4.340 0.042 0.000 0.271 209 L C -0.453 176.680 176.870 0.439 0.000 1.107 209 L CA -0.743 54.254 54.840 0.260 0.000 0.806 209 L CB 0.706 42.873 42.059 0.181 0.000 1.146 209 L HN 0.420 nan 8.230 nan 0.000 0.447 210 Y N 0.715 121.218 120.300 0.338 0.000 2.365 210 Y HA 0.375 4.950 4.550 0.042 0.000 0.340 210 Y C 0.835 176.926 175.900 0.319 0.000 1.016 210 Y CA -1.028 57.343 58.100 0.453 0.000 1.196 210 Y CB 1.545 40.297 38.460 0.487 0.000 1.167 210 Y HN 0.577 nan 8.280 nan 0.000 0.509 211 G N 3.985 112.610 108.800 -0.291 0.000 3.523 211 G HA2 0.346 4.331 3.960 0.042 0.000 0.270 211 G HA3 0.346 4.331 3.960 0.042 0.000 0.270 211 G C 0.469 175.031 174.900 -0.564 0.000 1.134 211 G CA 0.200 45.106 45.100 -0.324 0.000 0.825 211 G HN 0.973 nan 8.290 nan 0.000 0.534 212 G N 0.035 108.185 108.800 -1.083 0.000 2.641 212 G HA2 0.412 4.397 3.960 0.042 0.000 0.239 212 G HA3 0.412 4.397 3.960 0.042 0.000 0.239 212 G C -0.099 174.642 174.900 -0.267 0.000 1.402 212 G CA -0.314 44.368 45.100 -0.697 0.000 1.046 212 G HN 0.146 nan 8.290 nan 0.000 0.565 213 S N -0.130 115.529 115.700 -0.068 0.000 2.423 213 S HA 0.345 4.840 4.470 0.042 0.000 0.302 213 S C -0.151 174.509 174.600 0.100 0.000 1.143 213 S CA -0.305 57.906 58.200 0.017 0.000 1.080 213 S CB 0.571 63.778 63.200 0.010 0.000 1.081 213 S HN 0.696 nan 8.310 nan 0.000 0.522 214 V N 4.722 124.665 119.914 0.048 0.000 2.628 214 V HA 0.785 4.930 4.120 0.042 0.000 0.306 214 V C -0.675 175.388 176.094 -0.051 0.000 1.045 214 V CA -0.716 61.568 62.300 -0.027 0.000 0.905 214 V CB 1.760 33.465 31.823 -0.197 0.000 0.997 214 V HN 0.948 nan 8.190 nan 0.000 0.436 215 N N 3.749 122.409 118.700 -0.066 0.000 3.102 215 N HA 0.629 5.394 4.740 0.042 0.000 0.299 215 N C 0.851 176.320 175.510 -0.069 0.000 1.482 215 N CA -0.228 52.800 53.050 -0.037 0.000 0.785 215 N CB 1.189 39.673 38.487 -0.004 0.000 1.680 215 N HN 0.579 nan 8.380 nan 0.000 0.594 216 G N -0.248 108.533 108.800 -0.033 0.000 2.440 216 G HA2 -0.258 3.727 3.960 0.042 0.000 0.218 216 G HA3 -0.258 3.727 3.960 0.042 0.000 0.218 216 G C 1.062 175.942 174.900 -0.033 0.000 1.154 216 G CA 0.874 45.952 45.100 -0.037 0.000 0.767 216 G HN 0.505 nan 8.290 nan 0.000 0.552 217 K N 0.924 121.314 120.400 -0.017 0.000 2.365 217 K HA -0.005 4.340 4.320 0.042 0.000 0.199 217 K C 1.905 178.501 176.600 -0.007 0.000 1.045 217 K CA 1.097 57.380 56.287 -0.007 0.000 0.962 217 K CB 0.060 32.561 32.500 0.002 0.000 0.759 217 K HN 0.562 nan 8.250 nan 0.000 0.469 218 N N -1.122 117.566 118.700 -0.020 0.000 2.227 218 N HA 0.117 4.882 4.740 0.042 0.000 0.196 218 N C 1.306 176.805 175.510 -0.018 0.000 1.142 218 N CA 0.611 53.655 53.050 -0.010 0.000 0.887 218 N CB -0.021 38.468 38.487 0.003 0.000 1.022 218 N HN -0.029 nan 8.380 nan 0.000 0.500 219 A N 1.397 124.170 122.820 -0.079 0.000 1.908 219 A HA -0.143 4.202 4.320 0.042 0.000 0.218 219 A C 2.328 180.000 177.584 0.147 0.000 1.181 219 A CA 1.645 53.607 52.037 -0.126 0.000 0.627 219 A CB -0.596 18.200 19.000 -0.339 0.000 0.818 219 A HN 0.261 nan 8.150 nan 0.000 0.445 220 R N -0.056 120.508 120.500 0.105 0.000 2.070 220 R HA -0.084 4.281 4.340 0.042 0.000 0.233 220 R C 2.187 178.582 176.300 0.158 0.000 1.137 220 R CA 2.483 58.673 56.100 0.150 0.000 0.945 220 R CB -1.525 28.819 30.300 0.073 0.000 0.845 220 R HN 0.508 nan 8.270 nan 0.000 0.430 221 T N 1.008 115.617 114.554 0.091 0.000 2.737 221 T HA -0.156 4.219 4.350 0.042 0.000 0.269 221 T C 1.837 176.565 174.700 0.047 0.000 1.040 221 T CA 1.600 63.732 62.100 0.052 0.000 1.142 221 T CB -0.224 68.661 68.868 0.028 0.000 0.861 221 T HN 0.146 nan 8.240 nan 0.000 0.456 222 L N -0.964 120.319 121.223 0.100 0.000 2.131 222 L HA 0.048 4.413 4.340 0.042 0.000 0.206 222 L C 2.382 179.300 176.870 0.080 0.000 1.087 222 L CA 0.978 55.860 54.840 0.071 0.000 0.767 222 L CB -0.357 41.811 42.059 0.182 0.000 0.917 222 L HN 0.202 nan 8.230 nan 0.000 0.441 223 Y N 0.879 121.263 120.300 0.140 0.000 2.293 223 Y HA -0.264 4.312 4.550 0.043 0.000 0.291 223 Y C 2.460 178.334 175.900 -0.044 0.000 1.137 223 Y CA 1.459 59.575 58.100 0.028 0.000 1.202 223 Y CB -0.145 38.383 38.460 0.113 0.000 0.990 223 Y HN 0.193 nan 8.280 nan 0.000 0.537 224 Q N 0.223 119.959 119.800 -0.107 0.000 2.508 224 Q HA -0.126 4.239 4.340 0.042 0.000 0.214 224 Q C 0.166 176.049 176.000 -0.195 0.000 0.979 224 Q CA 0.326 56.041 55.803 -0.146 0.000 0.911 224 Q CB -0.003 28.716 28.738 -0.033 0.000 0.969 224 Q HN 0.425 nan 8.270 nan 0.000 0.504 225 Q N 0.027 119.688 119.800 -0.232 0.000 2.340 225 Q HA 0.060 4.425 4.340 0.042 0.000 0.249 225 Q C 0.773 176.614 176.000 -0.265 0.000 0.957 225 Q CA -0.009 55.663 55.803 -0.218 0.000 0.882 225 Q CB 0.696 29.300 28.738 -0.224 0.000 1.235 225 Q HN 0.096 nan 8.270 nan 0.000 0.439 226 R N 1.481 121.869 120.500 -0.187 0.000 2.091 226 R HA -0.129 4.236 4.340 0.042 0.000 0.238 226 R C 0.408 176.611 176.300 -0.161 0.000 1.136 226 R CA 1.538 57.543 56.100 -0.157 0.000 0.959 226 R CB 0.228 30.468 30.300 -0.099 0.000 0.856 226 R HN 0.653 nan 8.270 nan 0.000 0.437 227 D N -0.050 120.255 120.400 -0.157 0.000 2.363 227 D HA 0.057 4.722 4.640 0.042 0.000 0.214 227 D C -0.375 175.866 176.300 -0.099 0.000 1.093 227 D CA 0.039 53.988 54.000 -0.085 0.000 0.837 227 D CB 0.882 41.687 40.800 0.009 0.000 0.948 227 D HN -0.089 nan 8.370 nan 0.000 0.507 228 V N 1.879 121.604 119.914 -0.316 0.000 2.385 228 V HA 0.123 4.268 4.120 0.042 0.000 0.269 228 V C 0.463 176.397 176.094 -0.267 0.000 1.043 228 V CA -0.249 61.815 62.300 -0.393 0.000 0.906 228 V CB 0.953 32.469 31.823 -0.511 0.000 0.995 228 V HN 0.020 nan 8.190 nan 0.000 0.467 229 N N 3.882 122.550 118.700 -0.054 0.000 2.328 229 N HA 0.529 5.294 4.740 0.042 0.000 0.247 229 N C 0.496 176.051 175.510 0.076 0.000 1.165 229 N CA 0.338 53.419 53.050 0.051 0.000 0.873 229 N CB 1.033 39.572 38.487 0.088 0.000 1.125 229 N HN 0.968 nan 8.380 nan 0.000 0.513 230 G N 0.220 108.924 108.800 -0.160 0.000 2.352 230 G HA2 -0.034 3.951 3.960 0.042 0.000 0.324 230 G HA3 -0.034 3.951 3.960 0.042 0.000 0.324 230 G C -1.643 172.823 174.900 -0.724 0.000 1.249 230 G CA -1.057 43.703 45.100 -0.566 0.000 1.053 230 G HN 0.078 nan 8.290 nan 0.000 0.492 231 F N -1.141 118.924 119.950 0.192 0.000 2.601 231 F HA 0.697 5.248 4.527 0.041 0.000 0.309 231 F C -0.192 175.700 175.800 0.153 0.000 1.089 231 F CA -0.851 57.271 58.000 0.204 0.000 0.940 231 F CB 2.138 41.253 39.000 0.191 0.000 1.273 231 F HN 0.510 nan 8.300 nan 0.000 0.450 232 L N 3.818 125.235 121.223 0.324 0.000 2.283 232 L HA 0.675 5.040 4.340 0.042 0.000 0.281 232 L C -0.975 176.007 176.870 0.185 0.000 1.033 232 L CA -0.450 54.511 54.840 0.203 0.000 0.848 232 L CB 0.485 42.621 42.059 0.128 0.000 1.226 232 L HN 0.408 nan 8.230 nan 0.000 0.429 233 V N 4.695 124.734 119.914 0.209 0.000 2.686 233 V HA 0.692 4.837 4.120 0.042 0.000 0.295 233 V C 0.917 177.075 176.094 0.107 0.000 1.057 233 V CA 0.171 62.576 62.300 0.176 0.000 1.012 233 V CB 0.819 32.812 31.823 0.284 0.000 1.006 233 V HN 0.812 nan 8.190 nan 0.000 0.477 234 G N 2.025 110.879 108.800 0.090 0.000 2.992 234 G HA2 0.372 4.357 3.960 0.042 0.000 0.201 234 G HA3 0.372 4.357 3.960 0.042 0.000 0.201 234 G C 1.311 176.261 174.900 0.083 0.000 2.057 234 G CA 0.413 45.558 45.100 0.075 0.000 0.800 234 G HN 0.937 nan 8.290 nan 0.000 0.700 235 G N 1.001 109.838 108.800 0.061 0.000 2.529 235 G HA2 -0.045 3.940 3.960 0.042 0.000 0.219 235 G HA3 -0.045 3.940 3.960 0.042 0.000 0.219 235 G C 1.988 176.930 174.900 0.069 0.000 1.177 235 G CA 2.112 47.242 45.100 0.051 0.000 0.773 235 G HN 0.944 nan 8.290 nan 0.000 0.573 236 A N 0.781 123.656 122.820 0.091 0.000 2.178 236 A HA 0.075 4.420 4.320 0.042 0.000 0.218 236 A C 2.552 180.254 177.584 0.196 0.000 1.157 236 A CA 2.140 54.254 52.037 0.129 0.000 0.689 236 A CB -0.523 18.554 19.000 0.129 0.000 0.787 236 A HN 0.860 nan 8.150 nan 0.000 0.465 237 S N -1.427 114.365 115.700 0.153 0.000 2.607 237 S HA 0.093 4.588 4.470 0.042 0.000 0.224 237 S C 1.064 175.798 174.600 0.224 0.000 0.969 237 S CA 0.617 58.841 58.200 0.039 0.000 0.927 237 S CB -0.109 63.012 63.200 -0.131 0.000 0.772 237 S HN 0.201 nan 8.310 nan 0.000 0.533 238 L N 0.470 121.770 121.223 0.129 0.000 2.766 238 L HA 0.542 4.907 4.340 0.042 0.000 0.242 238 L C 0.359 177.211 176.870 -0.030 0.000 1.136 238 L CA 0.467 55.279 54.840 -0.048 0.000 0.933 238 L CB -0.355 41.626 42.059 -0.131 0.000 1.241 238 L HN 0.255 nan 8.230 nan 0.000 0.522 239 K N -0.229 120.220 120.400 0.082 0.000 2.306 239 K HA 0.430 4.775 4.320 0.042 0.000 0.236 239 K C -1.652 175.049 176.600 0.168 0.000 1.013 239 K CA -1.684 54.650 56.287 0.078 0.000 0.857 239 K CB 1.486 34.034 32.500 0.081 0.000 1.214 239 K HN -0.373 nan 8.250 nan 0.000 0.449 240 P HA -0.179 nan 4.420 nan 0.000 0.226 240 P C 0.662 178.095 177.300 0.221 0.000 1.153 240 P CA 1.145 64.352 63.100 0.179 0.000 0.777 240 P CB 0.093 31.852 31.700 0.097 0.000 0.794 241 E N -0.874 119.434 120.200 0.181 0.000 2.409 241 E HA -0.182 4.193 4.350 0.042 0.000 0.198 241 E C 1.629 178.346 176.600 0.195 0.000 1.024 241 E CA 0.196 56.685 56.400 0.150 0.000 0.861 241 E CB -1.020 28.737 29.700 0.095 0.000 0.788 241 E HN 0.121 nan 8.360 nan 0.000 0.521 242 F N 1.447 121.473 119.950 0.126 0.000 2.202 242 F HA -0.170 4.383 4.527 0.043 0.000 0.301 242 F C 1.879 177.722 175.800 0.071 0.000 1.082 242 F CA 1.103 59.169 58.000 0.111 0.000 1.313 242 F CB -0.034 39.090 39.000 0.207 0.000 1.024 242 F HN -0.096 nan 8.300 nan 0.000 0.495 243 V N 0.462 120.474 119.914 0.163 0.000 2.287 243 V HA -0.328 3.817 4.120 0.042 0.000 0.248 243 V C 2.101 178.149 176.094 -0.076 0.000 1.053 243 V CA 2.276 64.588 62.300 0.020 0.000 1.027 243 V CB -0.693 31.224 31.823 0.157 0.000 0.646 243 V HN 0.276 nan 8.190 nan 0.000 0.447 244 D N -0.084 120.302 120.400 -0.024 0.000 2.149 244 D HA -0.154 4.511 4.640 0.042 0.000 0.198 244 D C 2.003 178.236 176.300 -0.113 0.000 0.990 244 D CA 1.418 55.391 54.000 -0.045 0.000 0.839 244 D CB -0.202 40.589 40.800 -0.013 0.000 0.948 244 D HN 0.427 nan 8.370 nan 0.000 0.460 245 I N 0.585 121.042 120.570 -0.188 0.000 2.315 245 I HA -0.185 4.010 4.170 0.042 0.000 0.248 245 I C 2.387 178.342 176.117 -0.271 0.000 1.117 245 I CA 0.506 61.650 61.300 -0.260 0.000 1.404 245 I CB -0.009 37.807 38.000 -0.306 0.000 1.071 245 I HN -0.042 nan 8.210 nan 0.000 0.419 246 I N 0.700 121.018 120.570 -0.419 0.000 2.179 246 I HA -0.294 3.901 4.170 0.042 0.000 0.242 246 I C 2.269 178.303 176.117 -0.139 0.000 1.088 246 I CA 1.528 62.607 61.300 -0.367 0.000 1.357 246 I CB -0.377 37.337 38.000 -0.476 0.000 1.051 246 I HN 0.162 nan 8.210 nan 0.000 0.409 247 K N 0.869 121.210 120.400 -0.097 0.000 2.360 247 K HA -0.060 4.285 4.320 0.042 0.000 0.201 247 K C 1.813 178.378 176.600 -0.058 0.000 1.046 247 K CA 1.064 57.346 56.287 -0.008 0.000 0.945 247 K CB -0.116 32.377 32.500 -0.012 0.000 0.750 247 K HN 0.297 nan 8.250 nan 0.000 0.464 248 A N 1.136 123.907 122.820 -0.081 0.000 2.238 248 A HA -0.036 4.309 4.320 0.042 0.000 0.208 248 A C 1.665 179.117 177.584 -0.221 0.000 1.177 248 A CA 0.941 52.936 52.037 -0.070 0.000 0.804 248 A CB -0.419 18.581 19.000 -0.000 0.000 0.823 248 A HN 0.331 nan 8.150 nan 0.000 0.482 249 T N -1.697 112.616 114.554 -0.402 0.000 3.206 249 T HA 0.246 4.621 4.350 0.042 0.000 0.253 249 T C 0.577 174.842 174.700 -0.724 0.000 1.042 249 T CA -0.060 61.450 62.100 -0.983 0.000 0.931 249 T CB -0.455 68.034 68.868 -0.631 0.000 1.029 249 T HN 0.707 nan 8.240 nan 0.000 0.564 250 Q N 0.000 119.446 119.800 -0.590 0.000 2.315 250 Q HA 0.000 4.365 4.340 0.042 0.000 0.214 250 Q CA 0.000 55.377 55.803 -0.710 0.000 1.022 250 Q CB 0.000 28.204 28.738 -0.891 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481