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 3tim_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 VRGELRILYG 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 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 0.001 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 K N 1.677 122.086 120.400 0.014 0.000 2.328 3 K HA 0.648 4.966 4.320 -0.002 0.000 0.246 3 K C -2.713 173.918 176.600 0.052 0.000 0.955 3 K CA -1.927 54.374 56.287 0.024 0.000 0.817 3 K CB 1.503 34.012 32.500 0.015 0.000 1.208 3 K HN 0.177 nan 8.250 nan 0.000 0.432 4 P HA 0.047 nan 4.420 nan 0.000 0.279 4 P C -1.150 176.205 177.300 0.093 0.000 1.282 4 P CA -0.688 62.456 63.100 0.073 0.000 0.788 4 P CB 0.402 32.148 31.700 0.077 0.000 1.139 5 Q N 1.002 120.854 119.800 0.087 0.000 2.247 5 Q HA 0.061 4.400 4.340 -0.002 0.000 0.288 5 Q C -1.992 174.066 176.000 0.095 0.000 1.079 5 Q CA -1.186 54.668 55.803 0.085 0.000 0.932 5 Q CB -0.076 28.704 28.738 0.070 0.000 1.133 5 Q HN 0.193 nan 8.270 nan 0.000 0.377 6 P HA 0.189 nan 4.420 nan 0.000 0.274 6 P C -0.690 176.619 177.300 0.014 0.000 1.237 6 P CA -0.057 63.091 63.100 0.079 0.000 0.793 6 P CB 0.711 32.428 31.700 0.029 0.000 0.977 7 I N 0.334 120.910 120.570 0.011 0.000 2.530 7 I HA 0.516 4.685 4.170 -0.002 0.000 0.297 7 I C 0.023 176.121 176.117 -0.031 0.000 1.011 7 I CA -1.065 60.218 61.300 -0.029 0.000 1.107 7 I CB 1.673 39.695 38.000 0.037 0.000 1.285 7 I HN 0.312 nan 8.210 nan 0.000 0.436 8 A N 4.856 127.622 122.820 -0.089 0.000 2.328 8 A HA 0.785 5.104 4.320 -0.002 0.000 0.318 8 A C -0.158 177.492 177.584 0.110 0.000 1.347 8 A CA -0.514 51.529 52.037 0.010 0.000 0.842 8 A CB 0.698 19.573 19.000 -0.208 0.000 1.148 8 A HN 0.812 nan 8.150 nan 0.000 0.499 9 A N 2.208 125.142 122.820 0.190 0.000 2.271 9 A HA 0.728 5.047 4.320 -0.002 0.000 0.317 9 A C 0.292 177.882 177.584 0.010 0.000 1.245 9 A CA 0.065 52.142 52.037 0.068 0.000 0.857 9 A CB 0.591 19.603 19.000 0.021 0.000 1.175 9 A HN 1.892 nan 8.150 nan 0.000 0.512 10 A N 3.218 125.863 122.820 -0.292 0.000 2.253 10 A HA 0.555 4.874 4.320 -0.002 0.000 0.316 10 A C -0.114 177.223 177.584 -0.413 0.000 1.327 10 A CA -0.585 51.089 52.037 -0.606 0.000 0.917 10 A CB -0.046 18.249 19.000 -1.174 0.000 1.162 10 A HN 0.706 nan 8.150 nan 0.000 0.535 11 N N 3.028 121.622 118.700 -0.177 0.000 2.699 11 N HA 0.151 4.889 4.740 -0.002 0.000 0.232 11 N C 0.171 175.739 175.510 0.096 0.000 1.027 11 N CA -0.692 52.310 53.050 -0.080 0.000 0.920 11 N CB 0.133 38.590 38.487 -0.050 0.000 1.148 11 N HN 0.683 nan 8.380 nan 0.000 0.509 12 W N 3.235 124.462 121.300 -0.122 0.000 2.468 12 W HA 0.000 4.659 4.660 -0.001 0.000 0.262 12 W C 1.180 177.646 176.519 -0.087 0.000 1.241 12 W CA -0.044 57.241 57.345 -0.100 0.000 1.232 12 W CB -0.514 28.893 29.460 -0.087 0.000 1.124 12 W HN 0.526 nan 8.180 nan 0.000 0.597 13 K N -1.350 119.106 120.400 0.093 0.000 1.931 13 K HA -0.361 3.958 4.320 -0.002 0.000 0.126 13 K C 0.385 176.994 176.600 0.015 0.000 1.372 13 K CA 1.522 57.810 56.287 0.000 0.000 0.483 13 K CB -1.711 30.785 32.500 -0.007 0.000 0.562 13 K HN 0.044 nan 8.250 nan 0.000 0.923 14 C N 3.208 122.517 119.300 0.014 0.000 2.582 14 C HA 0.345 4.804 4.460 -0.002 0.000 0.477 14 C C -0.618 174.380 174.990 0.013 0.000 1.221 14 C CA -0.390 58.637 59.018 0.015 0.000 1.572 14 C CB -2.108 25.646 27.740 0.024 0.000 1.866 14 C HN 0.340 nan 8.230 nan 0.000 0.594 15 N N 0.479 119.186 118.700 0.011 0.000 2.647 15 N HA 0.760 5.499 4.740 -0.002 0.000 0.266 15 N C -0.396 175.081 175.510 -0.055 0.000 1.373 15 N CA 0.457 53.486 53.050 -0.035 0.000 0.807 15 N CB 2.208 40.642 38.487 -0.089 0.000 1.513 15 N HN 0.666 nan 8.380 nan 0.000 0.505 16 G N -0.302 108.424 108.800 -0.124 0.000 2.340 16 G HA2 0.317 4.275 3.960 -0.002 0.000 0.527 16 G HA3 0.317 4.275 3.960 -0.002 0.000 0.527 16 G C -1.609 173.205 174.900 -0.142 0.000 1.381 16 G CA -0.169 44.782 45.100 -0.249 0.000 1.001 16 G HN 1.057 nan 8.290 nan 0.000 0.626 17 S N -1.142 114.393 115.700 -0.275 0.000 2.558 17 S HA 0.512 4.981 4.470 -0.002 0.000 0.277 17 S C 0.604 175.075 174.600 -0.215 0.000 1.143 17 S CA 0.337 58.452 58.200 -0.142 0.000 0.865 17 S CB 1.683 64.830 63.200 -0.089 0.000 1.102 17 S HN 0.934 nan 8.310 nan 0.000 0.454 18 Q N 0.653 120.397 119.800 -0.093 0.000 2.112 18 Q HA -0.222 4.116 4.340 -0.002 0.000 0.206 18 Q C 1.819 177.750 176.000 -0.115 0.000 0.987 18 Q CA 2.315 58.065 55.803 -0.088 0.000 0.858 18 Q CB -0.249 28.487 28.738 -0.003 0.000 0.905 18 Q HN 0.744 nan 8.270 nan 0.000 0.420 19 Q N -0.043 119.697 119.800 -0.100 0.000 2.016 19 Q HA -0.143 4.196 4.340 -0.002 0.000 0.200 19 Q C 2.203 178.115 176.000 -0.145 0.000 0.978 19 Q CA 2.031 57.773 55.803 -0.101 0.000 0.833 19 Q CB -0.355 28.338 28.738 -0.076 0.000 0.895 19 Q HN 0.474 nan 8.270 nan 0.000 0.427 20 S N -0.281 115.311 115.700 -0.180 0.000 2.370 20 S HA -0.158 4.311 4.470 -0.002 0.000 0.226 20 S C 1.942 176.354 174.600 -0.314 0.000 1.033 20 S CA 1.493 59.554 58.200 -0.232 0.000 1.011 20 S CB -0.733 62.320 63.200 -0.245 0.000 0.852 20 S HN 0.421 nan 8.310 nan 0.000 0.457 21 L N 1.411 122.405 121.223 -0.382 0.000 2.201 21 L HA -0.000 4.339 4.340 -0.002 0.000 0.212 21 L C 2.826 179.542 176.870 -0.258 0.000 1.105 21 L CA 0.948 55.510 54.840 -0.463 0.000 0.775 21 L CB -0.833 40.855 42.059 -0.619 0.000 0.913 21 L HN 0.308 nan 8.230 nan 0.000 0.440 22 S N 0.115 115.703 115.700 -0.187 0.000 2.343 22 S HA -0.200 4.269 4.470 -0.002 0.000 0.219 22 S C 1.822 176.337 174.600 -0.142 0.000 1.033 22 S CA 1.369 59.496 58.200 -0.121 0.000 1.014 22 S CB -0.234 62.913 63.200 -0.089 0.000 0.915 22 S HN 0.440 nan 8.310 nan 0.000 0.435 23 E N 0.491 120.596 120.200 -0.159 0.000 2.136 23 E HA -0.237 4.112 4.350 -0.002 0.000 0.208 23 E C 2.001 178.477 176.600 -0.207 0.000 1.035 23 E CA 1.354 57.660 56.400 -0.157 0.000 0.838 23 E CB -0.276 29.336 29.700 -0.147 0.000 0.748 23 E HN 0.179 nan 8.360 nan 0.000 0.459 24 L N 0.559 121.599 121.223 -0.305 0.000 2.093 24 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 24 L C 2.064 178.562 176.870 -0.621 0.000 1.085 24 L CA 1.380 55.907 54.840 -0.521 0.000 0.755 24 L CB -0.272 41.456 42.059 -0.553 0.000 0.904 24 L HN 0.169 nan 8.230 nan 0.000 0.435 25 I N -0.596 119.788 120.570 -0.310 0.000 2.315 25 I HA -0.269 3.900 4.170 -0.002 0.000 0.248 25 I C 1.834 177.881 176.117 -0.116 0.000 1.117 25 I CA 1.050 62.258 61.300 -0.154 0.000 1.404 25 I CB -0.420 37.574 38.000 -0.010 0.000 1.071 25 I HN 0.257 nan 8.210 nan 0.000 0.419 26 D N 0.788 121.121 120.400 -0.112 0.000 2.144 26 D HA -0.149 4.490 4.640 -0.002 0.000 0.200 26 D C 2.203 178.482 176.300 -0.036 0.000 0.978 26 D CA 1.022 54.989 54.000 -0.056 0.000 0.833 26 D CB -0.206 40.566 40.800 -0.046 0.000 0.961 26 D HN 0.320 nan 8.370 nan 0.000 0.470 27 L N -0.069 121.101 121.223 -0.089 0.000 2.027 27 L HA -0.172 4.167 4.340 -0.002 0.000 0.206 27 L C 2.259 179.200 176.870 0.117 0.000 1.074 27 L CA 1.015 55.840 54.840 -0.025 0.000 0.745 27 L CB -0.130 41.866 42.059 -0.104 0.000 0.898 27 L HN -0.139 nan 8.230 nan 0.000 0.433 28 F N 0.527 120.439 119.950 -0.064 0.000 2.095 28 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 28 F C 2.530 178.195 175.800 -0.226 0.000 1.104 28 F CA 1.108 58.995 58.000 -0.188 0.000 1.232 28 F CB -1.472 37.246 39.000 -0.471 0.000 0.987 28 F HN 0.222 nan 8.300 nan 0.000 0.475 29 N N 0.253 118.988 118.700 0.058 0.000 2.094 29 N HA -0.167 4.571 4.740 -0.002 0.000 0.191 29 N C 1.917 177.561 175.510 0.223 0.000 1.023 29 N CA 1.820 54.946 53.050 0.127 0.000 0.857 29 N CB -0.671 37.856 38.487 0.067 0.000 1.013 29 N HN 0.306 nan 8.380 nan 0.000 0.426 30 S N -1.312 114.472 115.700 0.139 0.000 2.603 30 S HA 0.078 4.547 4.470 -0.002 0.000 0.220 30 S C 0.697 175.383 174.600 0.144 0.000 0.967 30 S CA -0.139 58.137 58.200 0.126 0.000 0.920 30 S CB -0.366 62.880 63.200 0.077 0.000 0.773 30 S HN 0.033 nan 8.310 nan 0.000 0.529 31 T N 2.803 117.452 114.554 0.158 0.000 2.919 31 T HA 0.276 4.625 4.350 -0.002 0.000 0.302 31 T C -0.035 174.778 174.700 0.189 0.000 1.031 31 T CA 0.020 62.199 62.100 0.131 0.000 1.127 31 T CB 1.176 70.099 68.868 0.090 0.000 0.952 31 T HN 0.225 nan 8.240 nan 0.000 0.540 32 S N 2.197 117.984 115.700 0.145 0.000 2.438 32 S HA 0.569 5.038 4.470 -0.002 0.000 0.293 32 S C -0.425 174.253 174.600 0.130 0.000 1.141 32 S CA -0.745 57.550 58.200 0.159 0.000 1.080 32 S CB -0.182 63.081 63.200 0.105 0.000 0.978 32 S HN 0.490 nan 8.310 nan 0.000 0.479 33 I N 4.857 125.519 120.570 0.154 0.000 2.447 33 I HA 0.409 4.578 4.170 -0.002 0.000 0.287 33 I C 0.275 176.433 176.117 0.068 0.000 1.023 33 I CA -0.513 60.835 61.300 0.080 0.000 1.083 33 I CB 1.933 39.904 38.000 -0.049 0.000 1.245 33 I HN 0.508 nan 8.210 nan 0.000 0.434 34 N N 2.792 121.574 118.700 0.136 0.000 2.250 34 N HA 0.063 4.801 4.740 -0.002 0.000 0.190 34 N C 0.009 175.587 175.510 0.112 0.000 1.116 34 N CA 0.109 53.223 53.050 0.108 0.000 0.881 34 N CB 0.206 38.758 38.487 0.107 0.000 1.006 34 N HN 0.717 nan 8.380 nan 0.000 0.491 35 H N -1.465 117.601 119.070 -0.007 0.000 2.496 35 H HA 0.433 4.987 4.556 -0.002 0.000 0.342 35 H C -0.657 174.659 175.328 -0.019 0.000 1.170 35 H CA -0.993 55.047 56.048 -0.013 0.000 1.274 35 H CB 0.787 30.534 29.762 -0.026 0.000 1.538 35 H HN -0.270 nan 8.280 nan 0.000 0.542 36 D N 1.416 121.820 120.400 0.006 0.000 2.349 36 D HA 0.178 4.816 4.640 -0.002 0.000 0.266 36 D C -1.147 175.091 176.300 -0.104 0.000 1.293 36 D CA 0.244 54.212 54.000 -0.053 0.000 0.926 36 D CB 0.259 41.068 40.800 0.015 0.000 1.090 36 D HN 0.424 nan 8.370 nan 0.000 0.502 37 V N 3.694 123.467 119.914 -0.235 0.000 2.932 37 V HA 0.382 4.501 4.120 -0.002 0.000 0.307 37 V C -1.556 174.391 176.094 -0.246 0.000 1.147 37 V CA -0.777 61.373 62.300 -0.252 0.000 0.951 37 V CB 2.269 33.832 31.823 -0.434 0.000 1.031 37 V HN 0.446 nan 8.190 nan 0.000 0.426 38 Q N 4.311 123.987 119.800 -0.207 0.000 2.347 38 Q HA 0.578 4.917 4.340 -0.002 0.000 0.262 38 Q C -1.085 174.679 176.000 -0.393 0.000 0.980 38 Q CA -0.043 55.609 55.803 -0.251 0.000 0.867 38 Q CB 1.215 29.869 28.738 -0.140 0.000 1.242 38 Q HN 0.886 nan 8.270 nan 0.000 0.453 39 C N 3.234 122.183 119.300 -0.584 0.000 2.376 39 C HA 0.874 5.332 4.460 -0.002 0.000 0.335 39 C C -0.584 174.022 174.990 -0.641 0.000 1.229 39 C CA -0.685 57.845 59.018 -0.813 0.000 1.867 39 C CB 0.931 27.566 27.740 -1.842 0.000 2.319 39 C HN 0.662 nan 8.230 nan 0.000 0.515 40 V N 3.314 122.965 119.914 -0.439 0.000 2.686 40 V HA 0.495 4.614 4.120 -0.002 0.000 0.306 40 V C -0.681 175.246 176.094 -0.278 0.000 1.065 40 V CA -0.491 61.572 62.300 -0.395 0.000 0.894 40 V CB 1.892 33.402 31.823 -0.522 0.000 1.004 40 V HN 0.618 nan 8.190 nan 0.000 0.424 41 V N 3.829 123.577 119.914 -0.277 0.000 2.326 41 V HA 0.686 4.805 4.120 -0.002 0.000 0.281 41 V C 0.397 176.192 176.094 -0.497 0.000 1.015 41 V CA -0.346 61.647 62.300 -0.512 0.000 0.823 41 V CB 1.648 33.158 31.823 -0.522 0.000 1.009 41 V HN 1.016 nan 8.190 nan 0.000 0.436 42 A N 4.628 127.150 122.820 -0.497 0.000 2.366 42 A HA 0.723 5.042 4.320 -0.002 0.000 0.322 42 A C 0.390 177.838 177.584 -0.227 0.000 1.397 42 A CA -0.121 51.744 52.037 -0.287 0.000 0.984 42 A CB 0.448 19.340 19.000 -0.181 0.000 1.149 42 A HN 0.912 nan 8.150 nan 0.000 0.540 43 S N 2.086 117.714 115.700 -0.120 0.000 2.681 43 S HA 0.709 5.178 4.470 -0.002 0.000 0.299 43 S C 0.438 175.033 174.600 -0.009 0.000 1.113 43 S CA 0.167 58.457 58.200 0.149 0.000 1.013 43 S CB 0.949 64.366 63.200 0.362 0.000 1.076 43 S HN 1.442 nan 8.310 nan 0.000 0.534 44 T N 0.361 114.959 114.554 0.072 0.000 2.908 44 T HA 0.123 4.472 4.350 -0.002 0.000 0.325 44 T C 0.828 175.395 174.700 -0.221 0.000 1.092 44 T CA -0.034 61.983 62.100 -0.137 0.000 1.125 44 T CB -0.415 68.428 68.868 -0.042 0.000 1.016 44 T HN 0.508 nan 8.240 nan 0.000 0.550 45 F N 1.370 121.278 119.950 -0.070 0.000 2.161 45 F HA -0.034 4.492 4.527 -0.002 0.000 0.300 45 F C 2.652 178.361 175.800 -0.152 0.000 1.089 45 F CA 0.887 58.815 58.000 -0.120 0.000 1.282 45 F CB -1.039 37.879 39.000 -0.137 0.000 1.010 45 F HN 0.392 nan 8.300 nan 0.000 0.485 46 V N -1.025 118.867 119.914 -0.038 0.000 2.594 46 V HA -0.278 3.840 4.120 -0.002 0.000 0.253 46 V C 1.374 177.394 176.094 -0.123 0.000 1.069 46 V CA 1.928 64.143 62.300 -0.142 0.000 1.082 46 V CB -0.878 30.758 31.823 -0.311 0.000 0.680 46 V HN 0.468 nan 8.190 nan 0.000 0.469 47 H N -1.571 117.522 119.070 0.038 0.000 2.549 47 H HA 0.277 4.831 4.556 -0.002 0.000 0.279 47 H C 1.901 177.286 175.328 0.094 0.000 1.018 47 H CA -0.283 55.807 56.048 0.070 0.000 1.175 47 H CB 0.281 30.100 29.762 0.095 0.000 1.485 47 H HN 0.287 nan 8.280 nan 0.000 0.543 48 L N 0.239 121.546 121.223 0.141 0.000 2.046 48 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 48 L C 2.720 179.748 176.870 0.265 0.000 1.077 48 L CA 1.012 55.930 54.840 0.130 0.000 0.747 48 L CB -0.420 41.608 42.059 -0.052 0.000 0.896 48 L HN 0.407 nan 8.230 nan 0.000 0.432 49 A N -0.050 122.960 122.820 0.317 0.000 1.884 49 A HA -0.342 3.977 4.320 -0.002 0.000 0.219 49 A C 2.345 180.081 177.584 0.254 0.000 1.197 49 A CA 2.500 54.792 52.037 0.425 0.000 0.637 49 A CB -0.682 18.535 19.000 0.363 0.000 0.827 49 A HN 0.465 nan 8.150 nan 0.000 0.450 50 M N -0.740 118.985 119.600 0.208 0.000 2.084 50 M HA -0.166 4.313 4.480 -0.002 0.000 0.259 50 M C 2.110 178.494 176.300 0.140 0.000 1.072 50 M CA 2.581 57.972 55.300 0.152 0.000 1.107 50 M CB -0.629 32.058 32.600 0.146 0.000 1.299 50 M HN 0.432 nan 8.290 nan 0.000 0.413 51 T N 0.555 115.210 114.554 0.169 0.000 2.803 51 T HA -0.178 4.171 4.350 -0.002 0.000 0.269 51 T C 1.575 176.353 174.700 0.130 0.000 1.052 51 T CA 1.788 63.981 62.100 0.154 0.000 1.136 51 T CB -0.315 68.659 68.868 0.177 0.000 0.864 51 T HN 0.357 nan 8.240 nan 0.000 0.467 52 K N 1.656 122.157 120.400 0.168 0.000 2.001 52 K HA -0.056 4.263 4.320 -0.002 0.000 0.208 52 K C 1.368 178.032 176.600 0.105 0.000 1.048 52 K CA 1.334 57.719 56.287 0.163 0.000 0.932 52 K CB -0.092 32.565 32.500 0.261 0.000 0.715 52 K HN -0.022 nan 8.250 nan 0.000 0.437 53 E N 0.182 120.440 120.200 0.096 0.000 2.338 53 E HA 0.168 4.517 4.350 -0.002 0.000 0.231 53 E C 0.284 176.915 176.600 0.053 0.000 1.231 53 E CA -0.060 56.377 56.400 0.060 0.000 1.490 53 E CB 0.502 30.229 29.700 0.045 0.000 1.360 53 E HN 0.156 nan 8.360 nan 0.000 0.435 54 R N -0.735 119.798 120.500 0.055 0.000 3.350 54 R HA 0.176 4.515 4.340 -0.002 0.000 0.148 54 R C -0.167 176.153 176.300 0.034 0.000 0.732 54 R CA -0.294 55.831 56.100 0.042 0.000 1.152 54 R CB -0.129 30.200 30.300 0.048 0.000 1.613 54 R HN 0.137 nan 8.270 nan 0.000 0.529 55 L N 2.462 123.708 121.223 0.038 0.000 2.700 55 L HA -0.010 4.329 4.340 -0.002 0.000 0.272 55 L C 1.335 178.231 176.870 0.043 0.000 1.176 55 L CA 0.923 55.776 54.840 0.021 0.000 0.961 55 L CB 0.592 42.664 42.059 0.023 0.000 1.249 55 L HN 0.145 nan 8.230 nan 0.000 0.487 56 S N 3.222 118.949 115.700 0.045 0.000 2.475 56 S HA 0.012 4.481 4.470 -0.002 0.000 0.224 56 S C 0.737 175.373 174.600 0.060 0.000 1.042 56 S CA -0.026 58.201 58.200 0.045 0.000 0.935 56 S CB -0.098 63.122 63.200 0.035 0.000 0.801 56 S HN 0.774 nan 8.310 nan 0.000 0.509 57 H N 2.665 121.753 119.070 0.030 0.000 3.046 57 H HA 0.148 4.703 4.556 -0.002 0.000 0.303 57 H C -1.679 173.733 175.328 0.141 0.000 1.002 57 H CA -0.850 55.259 56.048 0.101 0.000 1.460 57 H CB 1.225 31.081 29.762 0.156 0.000 1.493 57 H HN 0.206 nan 8.280 nan 0.000 0.559 58 P HA -0.041 nan 4.420 nan 0.000 0.233 58 P C 0.613 177.988 177.300 0.125 0.000 1.167 58 P CA 0.861 63.973 63.100 0.020 0.000 0.770 58 P CB 0.350 32.009 31.700 -0.069 0.000 0.837 59 K N -1.587 119.028 120.400 0.359 0.000 2.404 59 K HA 0.196 4.515 4.320 -0.002 0.000 0.194 59 K C -0.146 176.438 176.600 -0.026 0.000 1.023 59 K CA 0.072 56.463 56.287 0.173 0.000 1.094 59 K CB -0.162 32.428 32.500 0.152 0.000 0.841 59 K HN 0.052 nan 8.250 nan 0.000 0.523 60 F N 0.302 120.283 119.950 0.052 0.000 2.482 60 F HA 0.309 4.835 4.527 -0.001 0.000 0.331 60 F C -0.160 175.584 175.800 -0.094 0.000 1.115 60 F CA -1.162 56.798 58.000 -0.066 0.000 0.955 60 F CB 1.452 40.438 39.000 -0.024 0.000 1.136 60 F HN -0.307 nan 8.300 nan 0.000 0.452 61 V N 2.762 122.647 119.914 -0.048 0.000 2.919 61 V HA 0.653 4.772 4.120 -0.002 0.000 0.316 61 V C -0.257 175.761 176.094 -0.127 0.000 1.077 61 V CA -1.151 61.088 62.300 -0.103 0.000 0.977 61 V CB 1.890 33.550 31.823 -0.272 0.000 1.039 61 V HN 0.693 nan 8.190 nan 0.000 0.441 62 I N 1.127 121.677 120.570 -0.033 0.000 2.396 62 I HA 0.912 5.081 4.170 -0.002 0.000 0.292 62 I C 0.070 176.211 176.117 0.041 0.000 0.999 62 I CA -0.341 60.951 61.300 -0.013 0.000 1.310 62 I CB 1.308 39.344 38.000 0.060 0.000 1.404 62 I HN 0.985 nan 8.210 nan 0.000 0.496 63 A N 4.781 127.601 122.820 0.001 0.000 2.386 63 A HA 0.925 5.244 4.320 -0.002 0.000 0.308 63 A C -0.523 177.080 177.584 0.033 0.000 1.128 63 A CA -0.659 51.436 52.037 0.098 0.000 0.789 63 A CB 1.512 20.545 19.000 0.055 0.000 1.325 63 A HN 1.094 nan 8.150 nan 0.000 0.437 64 A N -0.275 122.576 122.820 0.052 0.000 2.324 64 A HA 0.567 4.886 4.320 -0.002 0.000 0.330 64 A C 0.211 177.712 177.584 -0.138 0.000 1.165 64 A CA -0.533 51.456 52.037 -0.079 0.000 0.813 64 A CB 0.626 19.676 19.000 0.083 0.000 1.197 64 A HN 0.824 nan 8.150 nan 0.000 0.484 65 Q N 0.510 120.115 119.800 -0.325 0.000 2.482 65 Q HA 0.063 4.402 4.340 -0.002 0.000 0.209 65 Q C 0.028 175.965 176.000 -0.106 0.000 0.961 65 Q CA 0.470 56.142 55.803 -0.218 0.000 0.945 65 Q CB 0.011 28.584 28.738 -0.275 0.000 1.012 65 Q HN 0.707 nan 8.270 nan 0.000 0.515 66 N N -1.298 117.395 118.700 -0.013 0.000 3.856 66 N HA 0.488 5.227 4.740 -0.002 0.000 0.237 66 N C -2.159 173.487 175.510 0.227 0.000 1.351 66 N CA 0.221 53.334 53.050 0.105 0.000 0.805 66 N CB 0.369 38.947 38.487 0.151 0.000 1.487 66 N HN -0.025 nan 8.380 nan 0.000 0.431 67 A N -0.397 122.468 122.820 0.075 0.000 2.441 67 A HA 0.595 4.914 4.320 -0.002 0.000 0.295 67 A C -1.687 175.830 177.584 -0.113 0.000 0.992 67 A CA -0.238 51.769 52.037 -0.049 0.000 0.603 67 A CB -0.171 18.755 19.000 -0.124 0.000 1.385 67 A HN 1.061 nan 8.150 nan 0.000 0.470 68 I N -3.155 117.323 120.570 -0.152 0.000 2.957 68 I HA 0.848 5.017 4.170 -0.002 0.000 0.310 68 I C 0.800 176.828 176.117 -0.149 0.000 1.063 68 I CA -0.519 60.670 61.300 -0.184 0.000 1.033 68 I CB 2.230 40.058 38.000 -0.286 0.000 1.230 68 I HN 0.971 nan 8.210 nan 0.000 0.447 69 A N 2.226 124.961 122.820 -0.142 0.000 2.123 69 A HA 0.229 4.548 4.320 -0.002 0.000 0.214 69 A C 0.898 178.466 177.584 -0.026 0.000 1.152 69 A CA 0.853 52.842 52.037 -0.081 0.000 0.728 69 A CB -0.121 18.835 19.000 -0.073 0.000 0.814 69 A HN 0.703 nan 8.150 nan 0.000 0.464 70 K N -0.327 120.061 120.400 -0.020 0.000 2.427 70 K HA 0.520 4.839 4.320 -0.002 0.000 0.252 70 K C -0.621 176.091 176.600 0.187 0.000 0.931 70 K CA -0.262 56.073 56.287 0.080 0.000 0.793 70 K CB 1.810 34.380 32.500 0.116 0.000 1.211 70 K HN 0.099 nan 8.250 nan 0.000 0.426 71 S N 0.873 116.668 115.700 0.159 0.000 2.593 71 S HA 0.735 5.204 4.470 -0.002 0.000 0.269 71 S C 0.053 174.762 174.600 0.182 0.000 1.334 71 S CA 0.617 58.917 58.200 0.166 0.000 1.015 71 S CB 1.078 64.327 63.200 0.082 0.000 0.912 71 S HN 0.866 nan 8.310 nan 0.000 0.541 72 G N 0.115 108.938 108.800 0.037 0.000 2.356 72 G HA2 0.396 4.355 3.960 -0.002 0.000 0.266 72 G HA3 0.396 4.355 3.960 -0.002 0.000 0.266 72 G C -1.247 173.292 174.900 -0.601 0.000 1.312 72 G CA -0.309 44.626 45.100 -0.276 0.000 0.922 72 G HN 0.981 nan 8.290 nan 0.000 0.480 73 A N 0.119 122.385 122.820 -0.924 0.000 2.805 73 A HA 0.708 5.027 4.320 -0.002 0.000 0.301 73 A C -0.730 176.274 177.584 -0.967 0.000 1.557 73 A CA -0.051 51.555 52.037 -0.719 0.000 1.254 73 A CB -1.316 17.419 19.000 -0.441 0.000 1.114 73 A HN 1.270 nan 8.150 nan 0.000 0.553 74 F N 0.634 120.562 119.950 -0.037 0.000 3.065 74 F HA 0.169 4.695 4.527 -0.002 0.000 0.383 74 F C 0.486 176.254 175.800 -0.053 0.000 1.259 74 F CA -0.686 57.289 58.000 -0.042 0.000 1.217 74 F CB -0.012 38.961 39.000 -0.046 0.000 2.042 74 F HN 0.181 nan 8.300 nan 0.000 0.641 75 T N 1.371 115.954 114.554 0.048 0.000 2.849 75 T HA 0.325 4.674 4.350 -0.002 0.000 0.289 75 T C 1.209 175.919 174.700 0.016 0.000 1.010 75 T CA 1.860 63.967 62.100 0.013 0.000 1.161 75 T CB 0.638 69.502 68.868 -0.005 0.000 0.989 75 T HN 1.125 nan 8.240 nan 0.000 0.523 76 G N 2.889 111.679 108.800 -0.016 0.000 2.258 76 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.233 76 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.233 76 G C 0.075 174.927 174.900 -0.080 0.000 1.006 76 G CA -0.291 44.786 45.100 -0.038 0.000 0.620 76 G HN 0.626 nan 8.290 nan 0.000 0.511 77 E N -0.170 119.993 120.200 -0.062 0.000 2.280 77 E HA 0.678 5.026 4.350 -0.002 0.000 0.261 77 E C -0.216 176.253 176.600 -0.219 0.000 1.088 77 E CA -0.419 55.899 56.400 -0.136 0.000 0.915 77 E CB 2.103 31.763 29.700 -0.067 0.000 1.141 77 E HN 0.462 nan 8.360 nan 0.000 0.433 78 V N 0.916 120.609 119.914 -0.368 0.000 2.569 78 V HA 0.248 4.367 4.120 -0.002 0.000 0.301 78 V C 0.076 175.993 176.094 -0.294 0.000 1.044 78 V CA -0.844 61.188 62.300 -0.447 0.000 0.874 78 V CB 1.510 32.716 31.823 -1.028 0.000 1.002 78 V HN 0.756 nan 8.190 nan 0.000 0.424 79 S N 4.523 120.138 115.700 -0.141 0.000 2.730 79 S HA 0.581 5.050 4.470 -0.002 0.000 0.284 79 S C 0.754 175.339 174.600 -0.025 0.000 1.153 79 S CA -0.634 57.522 58.200 -0.072 0.000 0.995 79 S CB 1.364 64.564 63.200 0.001 0.000 1.058 79 S HN 0.342 nan 8.310 nan 0.000 0.552 80 L N 1.155 122.370 121.223 -0.013 0.000 2.093 80 L HA 0.158 4.497 4.340 -0.002 0.000 0.208 80 L C -0.840 176.164 176.870 0.224 0.000 1.085 80 L CA 1.165 56.048 54.840 0.071 0.000 0.755 80 L CB -2.527 39.559 42.059 0.045 0.000 0.904 80 L HN 0.573 nan 8.230 nan 0.000 0.435 81 P HA -0.102 nan 4.420 nan 0.000 0.218 81 P C 2.179 179.566 177.300 0.145 0.000 1.149 81 P CA 1.222 64.405 63.100 0.138 0.000 0.817 81 P CB 0.210 31.965 31.700 0.093 0.000 0.785 82 I N -1.300 119.344 120.570 0.124 0.000 2.163 82 I HA -0.219 3.950 4.170 -0.002 0.000 0.240 82 I C 2.331 178.575 176.117 0.210 0.000 1.081 82 I CA 1.271 62.647 61.300 0.128 0.000 1.353 82 I CB -0.627 37.405 38.000 0.053 0.000 1.054 82 I HN -0.134 nan 8.210 nan 0.000 0.407 83 L N 0.461 121.820 121.223 0.226 0.000 2.013 83 L HA -0.310 4.029 4.340 -0.002 0.000 0.212 83 L C 2.623 179.721 176.870 0.380 0.000 1.073 83 L CA 1.689 56.732 54.840 0.339 0.000 0.753 83 L CB -0.613 41.692 42.059 0.409 0.000 0.890 83 L HN 0.225 nan 8.230 nan 0.000 0.432 84 K N 0.100 120.703 120.400 0.338 0.000 2.032 84 K HA -0.270 4.049 4.320 -0.002 0.000 0.209 84 K C 1.783 178.450 176.600 0.112 0.000 1.048 84 K CA 2.145 58.517 56.287 0.142 0.000 0.927 84 K CB -0.122 32.437 32.500 0.097 0.000 0.712 84 K HN 0.273 nan 8.250 nan 0.000 0.441 85 D N -0.498 119.986 120.400 0.140 0.000 2.123 85 D HA -0.210 4.429 4.640 -0.002 0.000 0.196 85 D C 1.728 178.104 176.300 0.126 0.000 0.992 85 D CA 1.107 55.172 54.000 0.109 0.000 0.833 85 D CB -0.133 40.740 40.800 0.121 0.000 0.954 85 D HN 0.241 nan 8.370 nan 0.000 0.455 86 F N -0.135 119.858 119.950 0.072 0.000 2.269 86 F HA 0.032 4.557 4.527 -0.003 0.000 0.301 86 F C 1.743 177.587 175.800 0.074 0.000 1.082 86 F CA 1.763 59.810 58.000 0.079 0.000 1.360 86 F CB 0.236 39.299 39.000 0.105 0.000 1.041 86 F HN 0.192 nan 8.300 nan 0.000 0.512 87 G N -0.036 108.891 108.800 0.211 0.000 2.143 87 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.175 87 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.175 87 G C -0.535 174.485 174.900 0.200 0.000 1.004 87 G CA -0.044 45.130 45.100 0.124 0.000 0.671 87 G HN 0.247 nan 8.290 nan 0.000 0.512 88 V N 1.411 121.499 119.914 0.290 0.000 2.370 88 V HA 0.437 4.556 4.120 -0.002 0.000 0.279 88 V C 0.905 177.144 176.094 0.241 0.000 1.029 88 V CA -0.292 62.196 62.300 0.313 0.000 0.870 88 V CB 1.589 33.638 31.823 0.376 0.000 0.984 88 V HN 0.357 nan 8.190 nan 0.000 0.451 89 N N 3.137 121.940 118.700 0.171 0.000 2.204 89 N HA 0.144 4.883 4.740 -0.002 0.000 0.219 89 N C -0.914 174.738 175.510 0.235 0.000 1.151 89 N CA -0.106 52.873 53.050 -0.119 0.000 0.867 89 N CB 0.490 38.888 38.487 -0.148 0.000 1.043 89 N HN 0.637 nan 8.380 nan 0.000 0.516 90 W N 0.765 122.261 121.300 0.327 0.000 2.844 90 W HA 0.613 5.272 4.660 -0.002 0.000 0.340 90 W C -0.534 176.137 176.519 0.254 0.000 1.093 90 W CA -0.476 57.033 57.345 0.274 0.000 1.212 90 W CB 1.428 30.959 29.460 0.118 0.000 1.422 90 W HN -0.227 nan 8.180 nan 0.000 0.515 91 I N 1.722 122.513 120.570 0.367 0.000 2.775 91 I HA 0.506 4.675 4.170 -0.002 0.000 0.295 91 I C -1.664 174.513 176.117 0.100 0.000 1.287 91 I CA -0.888 60.490 61.300 0.130 0.000 1.029 91 I CB 1.634 39.551 38.000 -0.138 0.000 1.282 91 I HN 0.068 nan 8.210 nan 0.000 0.426 92 V N 7.470 127.415 119.914 0.052 0.000 2.394 92 V HA 0.528 4.647 4.120 -0.002 0.000 0.282 92 V C -0.287 175.814 176.094 0.012 0.000 1.031 92 V CA -0.307 62.022 62.300 0.047 0.000 0.881 92 V CB 1.360 33.204 31.823 0.034 0.000 0.982 92 V HN 0.460 nan 8.190 nan 0.000 0.451 93 L N 3.231 124.460 121.223 0.010 0.000 2.370 93 L HA 0.821 5.160 4.340 -0.002 0.000 0.266 93 L C 0.897 177.776 176.870 0.016 0.000 1.002 93 L CA -0.388 54.451 54.840 -0.002 0.000 0.818 93 L CB 1.980 44.012 42.059 -0.045 0.000 1.325 93 L HN 0.792 nan 8.230 nan 0.000 0.418 94 G N -0.028 108.787 108.800 0.026 0.000 2.160 94 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.244 94 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.244 94 G C 0.193 175.101 174.900 0.012 0.000 1.022 94 G CA -0.058 45.049 45.100 0.012 0.000 0.741 94 G HN 0.793 nan 8.290 nan 0.000 0.508 95 H N 1.094 120.140 119.070 -0.040 0.000 2.897 95 H HA 0.242 4.797 4.556 -0.002 0.000 0.347 95 H C 2.141 177.421 175.328 -0.081 0.000 1.068 95 H CA 1.135 57.149 56.048 -0.057 0.000 1.426 95 H CB 0.991 30.730 29.762 -0.039 0.000 1.410 95 H HN 0.456 nan 8.280 nan 0.000 0.597 96 S N 3.455 118.835 115.700 -0.535 0.000 2.381 96 S HA -0.287 4.181 4.470 -0.002 0.000 0.230 96 S C 1.542 176.012 174.600 -0.218 0.000 1.052 96 S CA 1.948 59.925 58.200 -0.371 0.000 1.068 96 S CB -0.318 62.609 63.200 -0.455 0.000 0.918 96 S HN 0.809 nan 8.310 nan 0.000 0.448 97 E N 0.954 121.204 120.200 0.084 0.000 2.153 97 E HA -0.080 4.268 4.350 -0.002 0.000 0.194 97 E C 2.559 179.068 176.600 -0.151 0.000 0.988 97 E CA 1.178 57.493 56.400 -0.141 0.000 0.811 97 E CB -0.147 29.604 29.700 0.085 0.000 0.746 97 E HN 0.561 nan 8.360 nan 0.000 0.466 98 R N 0.326 120.905 120.500 0.131 0.000 2.093 98 R HA 0.026 4.365 4.340 -0.002 0.000 0.224 98 R C 2.329 178.671 176.300 0.069 0.000 1.101 98 R CA 0.716 56.958 56.100 0.236 0.000 0.979 98 R CB -0.113 30.322 30.300 0.226 0.000 0.877 98 R HN 0.034 nan 8.270 nan 0.000 0.441 99 R N 0.527 121.013 120.500 -0.023 0.000 2.091 99 R HA -0.122 4.216 4.340 -0.002 0.000 0.238 99 R C 2.288 178.525 176.300 -0.105 0.000 1.136 99 R CA 1.805 57.868 56.100 -0.061 0.000 0.959 99 R CB -0.339 29.909 30.300 -0.088 0.000 0.856 99 R HN 0.203 nan 8.270 nan 0.000 0.437 100 A N -0.162 122.526 122.820 -0.220 0.000 1.872 100 A HA -0.119 4.200 4.320 -0.002 0.000 0.214 100 A C 1.227 178.723 177.584 -0.147 0.000 1.187 100 A CA 1.163 53.043 52.037 -0.261 0.000 0.614 100 A CB -0.310 18.364 19.000 -0.543 0.000 0.826 100 A HN 0.434 nan 8.150 nan 0.000 0.442 101 Y N -4.051 116.064 120.300 -0.308 0.000 2.481 101 Y HA 0.368 4.917 4.550 -0.002 0.000 0.247 101 Y C 0.474 175.910 175.900 -0.773 0.000 1.151 101 Y CA -0.710 57.047 58.100 -0.571 0.000 1.238 101 Y CB -0.044 37.914 38.460 -0.837 0.000 1.179 101 Y HN 0.316 nan 8.280 nan 0.000 0.524 102 Y N -0.444 119.936 120.300 0.134 0.000 2.641 102 Y HA 0.546 5.095 4.550 -0.002 0.000 0.248 102 Y C 1.618 177.543 175.900 0.041 0.000 1.170 102 Y CA -0.741 57.410 58.100 0.086 0.000 1.201 102 Y CB 1.021 39.532 38.460 0.084 0.000 1.232 102 Y HN 0.166 nan 8.280 nan 0.000 0.537 103 G N 0.205 109.057 108.800 0.086 0.000 2.195 103 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.246 103 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.246 103 G C 0.080 175.001 174.900 0.035 0.000 0.984 103 G CA -0.140 44.993 45.100 0.054 0.000 0.633 103 G HN 0.398 nan 8.290 nan 0.000 0.525 104 E N 2.553 122.780 120.200 0.044 0.000 2.406 104 E HA 0.333 4.682 4.350 -0.002 0.000 0.247 104 E C 1.091 177.689 176.600 -0.004 0.000 1.160 104 E CA 0.698 57.110 56.400 0.021 0.000 0.950 104 E CB 0.052 29.771 29.700 0.032 0.000 0.993 104 E HN 0.554 nan 8.360 nan 0.000 0.472 105 T N 0.455 115.005 114.554 -0.007 0.000 2.927 105 T HA 0.140 4.489 4.350 -0.002 0.000 0.281 105 T C 1.141 175.829 174.700 -0.020 0.000 0.998 105 T CA -0.993 61.099 62.100 -0.014 0.000 1.019 105 T CB 1.126 69.988 68.868 -0.010 0.000 1.061 105 T HN 0.183 nan 8.240 nan 0.000 0.518 106 N N 1.411 120.097 118.700 -0.023 0.000 2.061 106 N HA -0.197 4.542 4.740 -0.002 0.000 0.193 106 N C 1.832 177.328 175.510 -0.025 0.000 1.030 106 N CA 1.870 54.903 53.050 -0.028 0.000 0.856 106 N CB -0.617 37.851 38.487 -0.032 0.000 1.023 106 N HN 0.960 nan 8.380 nan 0.000 0.424 107 E N 1.369 121.558 120.200 -0.018 0.000 2.147 107 E HA -0.204 4.145 4.350 -0.002 0.000 0.199 107 E C 1.899 178.486 176.600 -0.022 0.000 1.005 107 E CA 1.156 57.546 56.400 -0.016 0.000 0.810 107 E CB -0.390 29.304 29.700 -0.010 0.000 0.736 107 E HN 0.406 nan 8.360 nan 0.000 0.460 108 I N 1.073 121.629 120.570 -0.024 0.000 2.286 108 I HA -0.206 3.962 4.170 -0.002 0.000 0.245 108 I C 2.570 178.664 176.117 -0.039 0.000 1.104 108 I CA 0.732 62.013 61.300 -0.031 0.000 1.397 108 I CB -0.142 37.842 38.000 -0.026 0.000 1.072 108 I HN 0.013 nan 8.210 nan 0.000 0.417 109 V N 1.189 121.081 119.914 -0.036 0.000 2.343 109 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 109 V C 2.770 178.832 176.094 -0.053 0.000 1.051 109 V CA 1.937 64.212 62.300 -0.043 0.000 1.036 109 V CB -1.182 30.617 31.823 -0.040 0.000 0.654 109 V HN 0.485 nan 8.190 nan 0.000 0.451 110 A N 0.239 123.032 122.820 -0.046 0.000 1.908 110 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 110 A C 1.982 179.536 177.584 -0.051 0.000 1.181 110 A CA 2.118 54.127 52.037 -0.047 0.000 0.627 110 A CB -0.644 18.339 19.000 -0.028 0.000 0.818 110 A HN 0.548 nan 8.150 nan 0.000 0.445 111 D N -0.143 120.230 120.400 -0.045 0.000 2.117 111 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 111 D C 1.924 178.185 176.300 -0.064 0.000 0.987 111 D CA 1.411 55.383 54.000 -0.048 0.000 0.829 111 D CB -0.320 40.453 40.800 -0.045 0.000 0.961 111 D HN 0.495 nan 8.370 nan 0.000 0.460 112 K N 0.416 120.773 120.400 -0.073 0.000 2.057 112 K HA -0.073 4.246 4.320 -0.002 0.000 0.207 112 K C 2.207 178.747 176.600 -0.101 0.000 1.049 112 K CA 0.601 56.834 56.287 -0.091 0.000 0.931 112 K CB -0.136 32.311 32.500 -0.089 0.000 0.714 112 K HN 0.000 nan 8.250 nan 0.000 0.440 113 V N 1.405 121.262 119.914 -0.095 0.000 2.261 113 V HA -0.262 3.856 4.120 -0.002 0.000 0.246 113 V C 2.387 178.418 176.094 -0.105 0.000 1.047 113 V CA 2.071 64.304 62.300 -0.112 0.000 1.015 113 V CB -0.695 31.055 31.823 -0.122 0.000 0.642 113 V HN 0.368 nan 8.190 nan 0.000 0.446 114 A N -0.043 122.724 122.820 -0.088 0.000 1.908 114 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 114 A C 2.427 179.981 177.584 -0.050 0.000 1.181 114 A CA 2.434 54.429 52.037 -0.070 0.000 0.627 114 A CB -0.920 18.051 19.000 -0.049 0.000 0.818 114 A HN 0.599 nan 8.150 nan 0.000 0.445 115 A N -0.088 122.702 122.820 -0.049 0.000 1.851 115 A HA 0.083 4.402 4.320 -0.002 0.000 0.216 115 A C 2.583 180.160 177.584 -0.012 0.000 1.195 115 A CA 2.698 54.716 52.037 -0.033 0.000 0.622 115 A CB -1.363 17.606 19.000 -0.052 0.000 0.831 115 A HN 1.219 nan 8.150 nan 0.000 0.444 116 A N -0.608 122.179 122.820 -0.056 0.000 1.859 116 A HA -0.135 4.183 4.320 -0.002 0.000 0.218 116 A C 2.253 179.899 177.584 0.103 0.000 1.209 116 A CA 2.423 54.442 52.037 -0.030 0.000 0.639 116 A CB -1.400 17.485 19.000 -0.191 0.000 0.835 116 A HN 0.586 nan 8.150 nan 0.000 0.450 117 V N -0.122 119.794 119.914 0.003 0.000 2.250 117 V HA -0.336 3.783 4.120 -0.002 0.000 0.250 117 V C 3.053 179.148 176.094 0.003 0.000 1.060 117 V CA 2.391 64.679 62.300 -0.020 0.000 1.030 117 V CB -1.372 30.393 31.823 -0.097 0.000 0.643 117 V HN 0.688 nan 8.190 nan 0.000 0.445 118 A N 0.137 122.959 122.820 0.003 0.000 2.024 118 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 118 A C 2.321 179.926 177.584 0.035 0.000 1.164 118 A CA 2.040 54.083 52.037 0.010 0.000 0.643 118 A CB -0.543 18.460 19.000 0.005 0.000 0.806 118 A HN 0.725 nan 8.150 nan 0.000 0.451 119 S N -2.241 113.510 115.700 0.086 0.000 2.634 119 S HA 0.418 4.886 4.470 -0.002 0.000 0.221 119 S C 1.240 175.871 174.600 0.052 0.000 0.952 119 S CA 0.984 59.248 58.200 0.107 0.000 0.930 119 S CB -0.157 63.157 63.200 0.190 0.000 0.780 119 S HN 1.840 nan 8.310 nan 0.000 0.498 120 G N 0.123 108.934 108.800 0.018 0.000 2.218 120 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.216 120 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.216 120 G C -0.084 174.723 174.900 -0.154 0.000 0.994 120 G CA -0.315 44.730 45.100 -0.092 0.000 0.637 120 G HN 0.467 nan 8.290 nan 0.000 0.505 121 F N 2.028 121.912 119.950 -0.110 0.000 2.506 121 F HA 0.585 5.110 4.527 -0.002 0.000 0.351 121 F C 1.371 176.986 175.800 -0.309 0.000 1.136 121 F CA -0.110 57.789 58.000 -0.169 0.000 1.298 121 F CB 0.564 39.496 39.000 -0.114 0.000 1.145 121 F HN -0.077 nan 8.300 nan 0.000 0.593 122 M N 3.221 122.592 119.600 -0.383 0.000 2.185 122 M HA 0.324 4.803 4.480 -0.002 0.000 0.357 122 M C -0.707 175.300 176.300 -0.488 0.000 1.260 122 M CA -0.325 54.493 55.300 -0.804 0.000 1.124 122 M CB 1.024 32.365 32.600 -2.098 0.000 1.600 122 M HN 0.184 nan 8.290 nan 0.000 0.467 123 V N 5.002 124.728 119.914 -0.312 0.000 2.680 123 V HA 0.511 4.630 4.120 -0.002 0.000 0.309 123 V C -0.083 175.995 176.094 -0.027 0.000 1.052 123 V CA -0.634 61.599 62.300 -0.112 0.000 0.908 123 V CB 2.383 34.136 31.823 -0.116 0.000 1.001 123 V HN 0.708 nan 8.190 nan 0.000 0.431 124 I N 3.600 124.212 120.570 0.069 0.000 2.523 124 I HA 0.466 4.635 4.170 -0.002 0.000 0.281 124 I C 0.675 176.820 176.117 0.048 0.000 1.126 124 I CA -0.282 61.081 61.300 0.106 0.000 1.187 124 I CB 1.014 39.124 38.000 0.184 0.000 1.478 124 I HN 0.692 nan 8.210 nan 0.000 0.522 125 A N 4.485 127.308 122.820 0.004 0.000 2.396 125 A HA 0.349 4.668 4.320 -0.002 0.000 0.279 125 A C 0.139 177.718 177.584 -0.008 0.000 1.165 125 A CA -0.183 51.842 52.037 -0.021 0.000 0.824 125 A CB -0.179 18.782 19.000 -0.064 0.000 1.100 125 A HN 0.691 nan 8.150 nan 0.000 0.516 126 C N 2.811 122.103 119.300 -0.013 0.000 2.466 126 C HA 0.724 5.183 4.460 -0.002 0.000 0.379 126 C C 0.294 175.247 174.990 -0.062 0.000 1.251 126 C CA -0.042 58.950 59.018 -0.043 0.000 2.263 126 C CB -0.568 27.127 27.740 -0.075 0.000 2.511 126 C HN 0.841 nan 8.230 nan 0.000 0.573 127 I N 0.049 120.577 120.570 -0.069 0.000 2.984 127 I HA 0.989 5.158 4.170 -0.002 0.000 0.303 127 I C -0.371 175.713 176.117 -0.055 0.000 1.381 127 I CA -0.196 61.076 61.300 -0.047 0.000 0.988 127 I CB 1.743 39.740 38.000 -0.004 0.000 1.307 127 I HN 1.003 nan 8.210 nan 0.000 0.460 128 G N 1.938 110.725 108.800 -0.022 0.000 2.340 128 G HA2 0.482 4.441 3.960 -0.002 0.000 0.300 128 G HA3 0.482 4.441 3.960 -0.002 0.000 0.300 128 G C -2.252 172.673 174.900 0.042 0.000 1.488 128 G CA -0.537 44.558 45.100 -0.009 0.000 0.878 128 G HN 1.045 nan 8.290 nan 0.000 0.618 129 E N 0.245 120.543 120.200 0.164 0.000 2.195 129 E HA 0.660 5.009 4.350 -0.002 0.000 0.271 129 E C -0.402 176.319 176.600 0.202 0.000 0.923 129 E CA -0.624 55.868 56.400 0.154 0.000 0.790 129 E CB 1.892 31.679 29.700 0.145 0.000 1.155 129 E HN 0.449 nan 8.360 nan 0.000 0.402 130 T N 2.124 116.748 114.554 0.117 0.000 2.788 130 T HA 0.142 4.491 4.350 -0.002 0.000 0.287 130 T C 1.356 176.166 174.700 0.182 0.000 1.007 130 T CA -0.536 61.637 62.100 0.121 0.000 1.005 130 T CB 0.360 69.257 68.868 0.049 0.000 1.012 130 T HN 0.564 nan 8.240 nan 0.000 0.530 131 L N 1.506 122.846 121.223 0.195 0.000 2.079 131 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 131 L C 2.505 179.428 176.870 0.090 0.000 1.081 131 L CA 1.687 56.642 54.840 0.192 0.000 0.752 131 L CB -0.371 41.781 42.059 0.155 0.000 0.896 131 L HN 0.738 nan 8.230 nan 0.000 0.433 132 Q N 0.151 119.990 119.800 0.065 0.000 1.993 132 Q HA -0.254 4.085 4.340 -0.002 0.000 0.202 132 Q C 1.958 177.969 176.000 0.018 0.000 0.984 132 Q CA 1.972 57.795 55.803 0.034 0.000 0.837 132 Q CB -0.334 28.420 28.738 0.027 0.000 0.902 132 Q HN 0.452 nan 8.270 nan 0.000 0.423 133 E N -0.007 120.206 120.200 0.022 0.000 2.118 133 E HA -0.230 4.119 4.350 -0.002 0.000 0.195 133 E C 1.984 178.572 176.600 -0.020 0.000 0.992 133 E CA 1.338 57.742 56.400 0.006 0.000 0.804 133 E CB -0.100 29.611 29.700 0.018 0.000 0.741 133 E HN 0.179 nan 8.360 nan 0.000 0.458 134 R N 1.052 121.533 120.500 -0.032 0.000 2.070 134 R HA -0.134 4.205 4.340 -0.002 0.000 0.233 134 R C 1.962 178.192 176.300 -0.116 0.000 1.137 134 R CA 1.453 57.474 56.100 -0.132 0.000 0.945 134 R CB -0.065 30.048 30.300 -0.311 0.000 0.845 134 R HN 0.016 nan 8.270 nan 0.000 0.430 135 E N 0.377 120.539 120.200 -0.065 0.000 2.153 135 E HA -0.087 4.262 4.350 -0.002 0.000 0.194 135 E C 1.557 178.134 176.600 -0.039 0.000 0.988 135 E CA 1.575 57.946 56.400 -0.048 0.000 0.811 135 E CB -0.045 29.647 29.700 -0.012 0.000 0.746 135 E HN 0.462 nan 8.360 nan 0.000 0.466 136 S N -0.546 115.137 115.700 -0.029 0.000 2.671 136 S HA 0.258 4.727 4.470 -0.002 0.000 0.220 136 S C 1.311 175.894 174.600 -0.028 0.000 0.951 136 S CA 0.389 58.576 58.200 -0.022 0.000 0.932 136 S CB 0.281 63.474 63.200 -0.012 0.000 0.777 136 S HN 0.323 nan 8.310 nan 0.000 0.508 137 G N 2.157 110.931 108.800 -0.043 0.000 2.221 137 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.265 137 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.265 137 G C 0.348 175.226 174.900 -0.037 0.000 1.041 137 G CA -0.034 45.039 45.100 -0.046 0.000 0.807 137 G HN 0.547 nan 8.290 nan 0.000 0.502 138 R N -0.625 119.854 120.500 -0.035 0.000 2.633 138 R HA 0.241 4.579 4.340 -0.002 0.000 0.348 138 R C 1.960 178.247 176.300 -0.022 0.000 1.100 138 R CA 0.418 56.504 56.100 -0.023 0.000 1.068 138 R CB 0.141 30.433 30.300 -0.013 0.000 1.351 138 R HN 0.301 nan 8.270 nan 0.000 0.575 139 T N 0.818 115.350 114.554 -0.037 0.000 2.701 139 T HA -0.152 4.197 4.350 -0.002 0.000 0.263 139 T C 2.020 176.712 174.700 -0.014 0.000 1.040 139 T CA 1.735 63.820 62.100 -0.024 0.000 1.147 139 T CB -0.028 68.803 68.868 -0.062 0.000 0.865 139 T HN 0.395 nan 8.240 nan 0.000 0.426 140 A N 0.809 123.616 122.820 -0.022 0.000 1.933 140 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 140 A C 2.557 180.131 177.584 -0.017 0.000 1.175 140 A CA 1.270 53.297 52.037 -0.017 0.000 0.628 140 A CB -0.952 18.044 19.000 -0.006 0.000 0.814 140 A HN 0.360 nan 8.150 nan 0.000 0.444 141 V N -0.625 119.281 119.914 -0.013 0.000 2.358 141 V HA -0.208 3.910 4.120 -0.002 0.000 0.246 141 V C 2.566 178.645 176.094 -0.025 0.000 1.047 141 V CA 1.848 64.140 62.300 -0.013 0.000 1.035 141 V CB -0.687 31.132 31.823 -0.007 0.000 0.658 141 V HN 0.371 nan 8.190 nan 0.000 0.452 142 V N 0.555 120.458 119.914 -0.017 0.000 2.233 142 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 142 V C 2.616 178.692 176.094 -0.030 0.000 1.050 142 V CA 2.441 64.733 62.300 -0.014 0.000 1.010 142 V CB -0.528 31.301 31.823 0.010 0.000 0.637 142 V HN 0.555 nan 8.190 nan 0.000 0.444 143 V N -1.061 118.839 119.914 -0.023 0.000 2.548 143 V HA -0.137 3.982 4.120 -0.002 0.000 0.249 143 V C 2.071 178.068 176.094 -0.162 0.000 1.055 143 V CA 1.808 64.080 62.300 -0.046 0.000 1.065 143 V CB -0.612 31.218 31.823 0.013 0.000 0.681 143 V HN 0.485 nan 8.190 nan 0.000 0.462 144 L N 0.435 121.546 121.223 -0.186 0.000 2.217 144 L HA -0.058 4.281 4.340 -0.002 0.000 0.211 144 L C 2.719 179.374 176.870 -0.358 0.000 1.107 144 L CA 1.748 56.364 54.840 -0.372 0.000 0.783 144 L CB -1.142 40.765 42.059 -0.252 0.000 0.919 144 L HN 0.356 nan 8.230 nan 0.000 0.442 145 T N -0.904 113.542 114.554 -0.180 0.000 2.812 145 T HA -0.175 4.174 4.350 -0.002 0.000 0.264 145 T C 1.928 176.546 174.700 -0.137 0.000 1.042 145 T CA 1.090 63.117 62.100 -0.121 0.000 1.140 145 T CB -0.101 68.732 68.868 -0.059 0.000 0.870 145 T HN 0.343 nan 8.240 nan 0.000 0.445 146 Q N -0.047 119.673 119.800 -0.134 0.000 2.084 146 Q HA -0.054 4.285 4.340 -0.002 0.000 0.202 146 Q C 2.278 178.193 176.000 -0.142 0.000 0.978 146 Q CA 1.220 56.957 55.803 -0.110 0.000 0.844 146 Q CB -0.230 28.461 28.738 -0.080 0.000 0.898 146 Q HN 0.429 nan 8.270 nan 0.000 0.426 147 I N -0.321 120.099 120.570 -0.250 0.000 3.030 147 I HA 0.013 4.181 4.170 -0.002 0.000 0.270 147 I C 1.775 177.654 176.117 -0.397 0.000 1.211 147 I CA 0.606 61.733 61.300 -0.287 0.000 1.479 147 I CB -0.015 37.760 38.000 -0.375 0.000 1.105 147 I HN 0.030 nan 8.210 nan 0.000 0.447 148 A N 0.841 123.369 122.820 -0.488 0.000 1.854 148 A HA 0.002 4.321 4.320 -0.002 0.000 0.214 148 A C 2.523 180.102 177.584 -0.008 0.000 1.192 148 A CA 1.471 53.357 52.037 -0.253 0.000 0.611 148 A CB -1.375 17.550 19.000 -0.124 0.000 0.832 148 A HN 0.478 nan 8.150 nan 0.000 0.442 149 A N -0.261 122.535 122.820 -0.040 0.000 1.997 149 A HA -0.187 4.131 4.320 -0.002 0.000 0.221 149 A C 2.088 179.678 177.584 0.010 0.000 1.172 149 A CA 1.841 53.876 52.037 -0.004 0.000 0.645 149 A CB -0.642 18.342 19.000 -0.026 0.000 0.813 149 A HN 0.525 nan 8.150 nan 0.000 0.454 150 I N -0.996 119.573 120.570 -0.002 0.000 2.500 150 I HA -0.147 4.021 4.170 -0.002 0.000 0.252 150 I C 2.834 178.977 176.117 0.043 0.000 1.142 150 I CA 0.760 62.052 61.300 -0.013 0.000 1.451 150 I CB -0.141 37.825 38.000 -0.057 0.000 1.093 150 I HN 0.348 nan 8.210 nan 0.000 0.430 151 A N 0.286 123.221 122.820 0.192 0.000 1.930 151 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 151 A C 2.093 179.847 177.584 0.284 0.000 1.175 151 A CA 1.298 53.587 52.037 0.420 0.000 0.627 151 A CB -0.285 19.097 19.000 0.636 0.000 0.815 151 A HN 0.101 nan 8.150 nan 0.000 0.443 152 K N 0.231 120.748 120.400 0.195 0.000 2.362 152 K HA -0.081 4.238 4.320 -0.002 0.000 0.202 152 K C 1.268 177.927 176.600 0.098 0.000 1.045 152 K CA 1.125 57.495 56.287 0.138 0.000 0.936 152 K CB -0.022 32.536 32.500 0.097 0.000 0.747 152 K HN 0.480 nan 8.250 nan 0.000 0.467 153 K N -0.614 119.833 120.400 0.078 0.000 2.391 153 K HA 0.215 4.534 4.320 -0.002 0.000 0.197 153 K C 0.627 177.244 176.600 0.029 0.000 1.087 153 K CA 0.061 56.370 56.287 0.037 0.000 1.012 153 K CB 0.664 33.165 32.500 0.001 0.000 0.925 153 K HN 0.068 nan 8.250 nan 0.000 0.547 154 L N 1.599 122.852 121.223 0.049 0.000 2.360 154 L HA 0.334 4.672 4.340 -0.002 0.000 0.271 154 L C 0.250 177.212 176.870 0.152 0.000 1.057 154 L CA -0.742 54.114 54.840 0.027 0.000 0.803 154 L CB 0.984 42.944 42.059 -0.165 0.000 1.207 154 L HN -0.191 nan 8.230 nan 0.000 0.445 155 K N 0.650 121.123 120.400 0.123 0.000 2.090 155 K HA 0.196 4.515 4.320 -0.002 0.000 0.249 155 K C 0.629 177.397 176.600 0.280 0.000 0.995 155 K CA -0.656 55.727 56.287 0.160 0.000 0.914 155 K CB 1.611 34.166 32.500 0.092 0.000 1.057 155 K HN 0.396 nan 8.250 nan 0.000 0.462 156 K N 1.344 121.886 120.400 0.237 0.000 2.034 156 K HA -0.262 4.057 4.320 -0.002 0.000 0.214 156 K C 1.837 178.618 176.600 0.302 0.000 1.051 156 K CA 2.000 58.439 56.287 0.254 0.000 0.931 156 K CB -0.241 32.310 32.500 0.085 0.000 0.715 156 K HN 0.700 nan 8.250 nan 0.000 0.446 157 A N 1.416 124.339 122.820 0.171 0.000 1.978 157 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 157 A C 1.573 179.230 177.584 0.121 0.000 1.170 157 A CA 2.089 54.200 52.037 0.125 0.000 0.636 157 A CB -0.607 18.434 19.000 0.069 0.000 0.810 157 A HN 0.456 nan 8.150 nan 0.000 0.448 158 D N -1.021 119.441 120.400 0.103 0.000 2.221 158 D HA -0.180 4.458 4.640 -0.002 0.000 0.204 158 D C 1.323 177.540 176.300 -0.138 0.000 0.982 158 D CA 0.909 54.888 54.000 -0.035 0.000 0.857 158 D CB -0.432 40.308 40.800 -0.101 0.000 0.934 158 D HN 0.761 nan 8.370 nan 0.000 0.475 159 W N 1.541 122.847 121.300 0.009 0.000 2.424 159 W HA -0.028 4.631 4.660 -0.002 0.000 0.264 159 W C 2.309 178.828 176.519 -0.001 0.000 1.229 159 W CA 0.803 58.155 57.345 0.012 0.000 1.208 159 W CB -0.520 28.956 29.460 0.026 0.000 1.127 159 W HN -0.045 nan 8.180 nan 0.000 0.588 160 A N -0.397 122.487 122.820 0.106 0.000 2.167 160 A HA -0.030 4.289 4.320 -0.002 0.000 0.214 160 A C 1.862 179.434 177.584 -0.021 0.000 1.151 160 A CA 0.946 53.018 52.037 0.058 0.000 0.735 160 A CB -0.165 18.862 19.000 0.046 0.000 0.802 160 A HN -0.035 nan 8.150 nan 0.000 0.467 161 K N -0.740 119.613 120.400 -0.078 0.000 2.358 161 K HA 0.227 4.546 4.320 -0.002 0.000 0.200 161 K C -0.074 176.410 176.600 -0.195 0.000 1.030 161 K CA 0.209 56.403 56.287 -0.155 0.000 1.097 161 K CB 0.548 32.960 32.500 -0.147 0.000 0.862 161 K HN 0.289 nan 8.250 nan 0.000 0.534 162 V N 0.302 120.127 119.914 -0.149 0.000 2.555 162 V HA 0.549 4.668 4.120 -0.002 0.000 0.302 162 V C -0.784 175.291 176.094 -0.031 0.000 1.038 162 V CA -0.708 61.498 62.300 -0.155 0.000 0.887 162 V CB 1.989 33.633 31.823 -0.299 0.000 0.991 162 V HN -0.170 nan 8.190 nan 0.000 0.434 163 V N 7.006 126.914 119.914 -0.010 0.000 2.815 163 V HA 0.600 4.719 4.120 -0.002 0.000 0.314 163 V C -0.256 175.879 176.094 0.067 0.000 1.064 163 V CA -0.621 61.724 62.300 0.075 0.000 0.952 163 V CB 1.972 33.880 31.823 0.141 0.000 1.020 163 V HN 0.843 nan 8.190 nan 0.000 0.439 164 I N 2.435 123.059 120.570 0.090 0.000 2.433 164 I HA 0.697 4.866 4.170 -0.002 0.000 0.292 164 I C 0.150 176.304 176.117 0.061 0.000 1.001 164 I CA -0.414 60.926 61.300 0.066 0.000 1.119 164 I CB 1.870 39.915 38.000 0.076 0.000 1.289 164 I HN 0.689 nan 8.210 nan 0.000 0.438 165 A N 5.896 128.745 122.820 0.048 0.000 2.256 165 A HA 0.402 4.721 4.320 -0.002 0.000 0.317 165 A C -1.103 176.493 177.584 0.019 0.000 1.318 165 A CA -0.379 51.687 52.037 0.049 0.000 0.894 165 A CB 0.164 19.190 19.000 0.043 0.000 1.165 165 A HN 0.626 nan 8.150 nan 0.000 0.525 166 Y N 2.537 122.786 120.300 -0.084 0.000 2.486 166 Y HA 0.345 4.894 4.550 -0.002 0.000 0.348 166 Y C 0.084 175.943 175.900 -0.069 0.000 1.000 166 Y CA -0.125 57.927 58.100 -0.079 0.000 1.253 166 Y CB 0.401 38.785 38.460 -0.127 0.000 1.140 166 Y HN 0.685 nan 8.280 nan 0.000 0.526 167 E N 8.879 128.620 120.200 -0.765 0.000 2.167 167 E HA 0.207 4.556 4.350 -0.002 0.000 0.284 167 E C -2.392 173.575 176.600 -1.056 0.000 1.016 167 E CA -2.268 53.642 56.400 -0.818 0.000 0.817 167 E CB 0.855 30.234 29.700 -0.535 0.000 1.080 167 E HN 0.471 nan 8.360 nan 0.000 0.397 168 P HA 0.000 nan 4.420 nan 0.000 0.237 168 P C 0.846 177.722 177.300 -0.707 0.000 1.788 168 P CA 0.049 62.703 63.100 -0.742 0.000 1.061 168 P CB 0.173 31.409 31.700 -0.774 0.000 1.967 169 V N 1.878 121.593 119.914 -0.331 0.000 2.324 169 V HA -0.235 3.884 4.120 -0.002 0.000 0.250 169 V C 2.392 178.418 176.094 -0.113 0.000 1.060 169 V CA 2.030 64.211 62.300 -0.198 0.000 1.042 169 V CB -1.616 30.145 31.823 -0.103 0.000 0.650 169 V HN 0.521 nan 8.190 nan 0.000 0.450 170 W N 1.410 122.688 121.300 -0.037 0.000 2.341 170 W HA -0.113 4.546 4.660 -0.001 0.000 0.283 170 W C 1.809 178.335 176.519 0.011 0.000 1.215 170 W CA 1.366 58.712 57.345 0.001 0.000 1.211 170 W CB -0.951 28.530 29.460 0.034 0.000 1.131 170 W HN 0.351 nan 8.180 nan 0.000 0.552 171 A N 0.514 122.959 122.820 -0.625 0.000 2.430 171 A HA 0.296 4.615 4.320 -0.002 0.000 0.243 171 A C 0.609 177.995 177.584 -0.331 0.000 1.254 171 A CA -0.273 51.428 52.037 -0.561 0.000 0.914 171 A CB -0.311 18.000 19.000 -1.149 0.000 0.998 171 A HN 0.101 nan 8.150 nan 0.000 0.515 172 I N 1.382 121.788 120.570 -0.272 0.000 2.269 172 I HA 0.287 4.456 4.170 -0.002 0.000 0.293 172 I C 1.167 177.232 176.117 -0.088 0.000 1.106 172 I CA 0.614 61.807 61.300 -0.179 0.000 1.248 172 I CB -0.617 37.267 38.000 -0.193 0.000 1.444 172 I HN 0.402 nan 8.210 nan 0.000 0.497 173 G N 4.863 113.627 108.800 -0.059 0.000 2.333 173 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.296 173 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.296 173 G C 0.578 175.479 174.900 0.001 0.000 1.059 173 G CA 0.678 45.767 45.100 -0.018 0.000 1.050 173 G HN 0.736 nan 8.290 nan 0.000 0.508 174 T N -3.853 110.705 114.554 0.007 0.000 3.016 174 T HA 0.493 4.842 4.350 -0.002 0.000 0.271 174 T C 1.981 176.706 174.700 0.042 0.000 0.968 174 T CA 1.291 63.411 62.100 0.034 0.000 0.891 174 T CB 0.868 69.772 68.868 0.060 0.000 1.149 174 T HN 2.141 nan 8.240 nan 0.000 0.524 175 G N 1.838 110.656 108.800 0.030 0.000 2.130 175 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.216 175 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.216 175 G C -0.163 174.769 174.900 0.052 0.000 0.999 175 G CA -0.222 44.899 45.100 0.034 0.000 0.686 175 G HN 0.547 nan 8.290 nan 0.000 0.515 176 K N -0.009 120.427 120.400 0.060 0.000 2.139 176 K HA 0.794 5.113 4.320 -0.002 0.000 0.243 176 K C 0.671 177.306 176.600 0.059 0.000 0.983 176 K CA -0.446 55.906 56.287 0.109 0.000 0.890 176 K CB 2.095 34.734 32.500 0.232 0.000 1.090 176 K HN 0.677 nan 8.250 nan 0.000 0.445 177 V N -1.933 118.052 119.914 0.119 0.000 2.881 177 V HA 0.867 4.986 4.120 -0.002 0.000 0.316 177 V C -0.323 175.852 176.094 0.135 0.000 1.070 177 V CA -1.297 61.051 62.300 0.082 0.000 0.976 177 V CB 1.560 33.441 31.823 0.097 0.000 1.038 177 V HN 0.727 nan 8.190 nan 0.000 0.446 178 A N 1.894 124.754 122.820 0.068 0.000 2.319 178 A HA 0.775 5.094 4.320 -0.002 0.000 0.310 178 A C 0.205 177.894 177.584 0.175 0.000 1.152 178 A CA -0.096 52.053 52.037 0.187 0.000 0.783 178 A CB 0.893 19.884 19.000 -0.016 0.000 1.184 178 A HN 1.362 nan 8.150 nan 0.000 0.474 179 T N 0.716 115.395 114.554 0.207 0.000 2.882 179 T HA 0.475 4.824 4.350 -0.002 0.000 0.287 179 T C -1.789 172.947 174.700 0.060 0.000 1.014 179 T CA -1.476 60.688 62.100 0.108 0.000 1.049 179 T CB 0.929 69.855 68.868 0.097 0.000 1.001 179 T HN 0.256 nan 8.240 nan 0.000 0.525 180 P HA -0.113 nan 4.420 nan 0.000 0.217 180 P C 1.688 178.963 177.300 -0.042 0.000 1.150 180 P CA 0.908 63.968 63.100 -0.067 0.000 0.832 180 P CB 0.015 31.671 31.700 -0.072 0.000 0.787 181 Q N -0.108 119.690 119.800 -0.003 0.000 2.135 181 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 181 Q C 2.165 178.186 176.000 0.036 0.000 0.981 181 Q CA 1.629 57.435 55.803 0.004 0.000 0.856 181 Q CB -0.181 28.563 28.738 0.011 0.000 0.902 181 Q HN 0.353 nan 8.270 nan 0.000 0.425 182 Q N -0.396 119.462 119.800 0.097 0.000 2.046 182 Q HA -0.129 4.210 4.340 -0.002 0.000 0.200 182 Q C 2.074 178.204 176.000 0.217 0.000 0.975 182 Q CA 1.447 57.359 55.803 0.182 0.000 0.836 182 Q CB -0.226 28.707 28.738 0.326 0.000 0.896 182 Q HN 0.423 nan 8.270 nan 0.000 0.428 183 A N 1.006 123.940 122.820 0.190 0.000 1.869 183 A HA -0.362 3.957 4.320 -0.002 0.000 0.218 183 A C 2.098 179.681 177.584 -0.001 0.000 1.203 183 A CA 2.045 54.172 52.037 0.150 0.000 0.638 183 A CB -0.930 17.930 19.000 -0.233 0.000 0.831 183 A HN 0.353 nan 8.150 nan 0.000 0.450 184 Q N 0.096 119.840 119.800 -0.093 0.000 2.029 184 Q HA -0.264 4.075 4.340 -0.002 0.000 0.209 184 Q C 1.782 177.777 176.000 -0.009 0.000 0.999 184 Q CA 2.763 58.514 55.803 -0.086 0.000 0.857 184 Q CB -0.618 28.071 28.738 -0.081 0.000 0.926 184 Q HN 0.773 nan 8.270 nan 0.000 0.415 185 E N -0.236 119.963 120.200 -0.002 0.000 2.049 185 E HA -0.239 4.110 4.350 -0.002 0.000 0.198 185 E C 1.966 178.546 176.600 -0.034 0.000 1.007 185 E CA 1.349 57.743 56.400 -0.009 0.000 0.809 185 E CB -0.444 29.250 29.700 -0.011 0.000 0.749 185 E HN 0.527 nan 8.360 nan 0.000 0.450 186 A N 1.169 123.943 122.820 -0.078 0.000 1.908 186 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 186 A C 1.906 179.351 177.584 -0.231 0.000 1.181 186 A CA 1.634 53.489 52.037 -0.304 0.000 0.627 186 A CB -0.850 17.645 19.000 -0.842 0.000 0.818 186 A HN 0.339 nan 8.150 nan 0.000 0.445 187 H N -0.938 117.999 119.070 -0.220 0.000 2.357 187 H HA -0.050 4.505 4.556 -0.002 0.000 0.301 187 H C 2.606 177.903 175.328 -0.051 0.000 1.082 187 H CA 0.984 56.976 56.048 -0.093 0.000 1.342 187 H CB -0.049 29.702 29.762 -0.019 0.000 1.389 187 H HN 0.567 nan 8.280 nan 0.000 0.511 188 A N 1.695 124.564 122.820 0.081 0.000 1.908 188 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 188 A C 2.450 180.050 177.584 0.026 0.000 1.181 188 A CA 0.929 52.989 52.037 0.038 0.000 0.627 188 A CB -0.660 18.351 19.000 0.017 0.000 0.818 188 A HN 0.213 nan 8.150 nan 0.000 0.445 189 L N -0.190 121.036 121.223 0.004 0.000 1.971 189 L HA -0.238 4.100 4.340 -0.002 0.000 0.215 189 L C 2.559 179.462 176.870 0.055 0.000 1.072 189 L CA 2.269 57.118 54.840 0.015 0.000 0.758 189 L CB -1.245 40.793 42.059 -0.036 0.000 0.889 189 L HN 0.477 nan 8.230 nan 0.000 0.433 190 I N -1.193 119.386 120.570 0.016 0.000 2.127 190 I HA -0.315 3.853 4.170 -0.002 0.000 0.241 190 I C 2.743 178.927 176.117 0.111 0.000 1.075 190 I CA 0.979 62.306 61.300 0.046 0.000 1.334 190 I CB -0.531 37.460 38.000 -0.014 0.000 1.040 190 I HN 0.244 nan 8.210 nan 0.000 0.405 191 R N 0.566 121.109 120.500 0.071 0.000 2.113 191 R HA -0.209 4.130 4.340 -0.002 0.000 0.244 191 R C 2.577 178.913 176.300 0.060 0.000 1.142 191 R CA 1.992 58.129 56.100 0.061 0.000 0.953 191 R CB -0.912 29.416 30.300 0.046 0.000 0.860 191 R HN 0.342 nan 8.270 nan 0.000 0.438 192 S N -0.450 115.292 115.700 0.070 0.000 2.353 192 S HA -0.199 4.270 4.470 -0.002 0.000 0.222 192 S C 1.626 176.276 174.600 0.083 0.000 1.035 192 S CA 1.545 59.780 58.200 0.058 0.000 1.025 192 S CB -0.402 62.833 63.200 0.060 0.000 0.902 192 S HN 0.562 nan 8.310 nan 0.000 0.440 193 W N 1.672 122.940 121.300 -0.053 0.000 2.338 193 W HA -0.167 4.492 4.660 -0.002 0.000 0.304 193 W C 1.964 178.421 176.519 -0.103 0.000 1.212 193 W CA 1.635 58.944 57.345 -0.059 0.000 1.264 193 W CB -0.475 28.965 29.460 -0.033 0.000 1.142 193 W HN 0.104 nan 8.180 nan 0.000 0.512 194 V N -0.147 119.912 119.914 0.242 0.000 2.255 194 V HA -0.372 3.746 4.120 -0.002 0.000 0.247 194 V C 2.424 178.368 176.094 -0.250 0.000 1.051 194 V CA 2.170 64.436 62.300 -0.056 0.000 1.018 194 V CB -1.662 30.114 31.823 -0.078 0.000 0.641 194 V HN 0.319 nan 8.190 nan 0.000 0.445 195 S N -0.306 115.305 115.700 -0.148 0.000 2.368 195 S HA -0.309 4.160 4.470 -0.002 0.000 0.226 195 S C 2.339 176.818 174.600 -0.202 0.000 1.044 195 S CA 2.553 60.664 58.200 -0.147 0.000 1.062 195 S CB -0.509 62.641 63.200 -0.084 0.000 0.931 195 S HN 0.659 nan 8.310 nan 0.000 0.440 196 S N -0.422 115.135 115.700 -0.238 0.000 2.371 196 S HA 0.042 4.510 4.470 -0.002 0.000 0.224 196 S C 1.754 176.110 174.600 -0.407 0.000 1.029 196 S CA 1.369 59.397 58.200 -0.287 0.000 0.978 196 S CB -0.231 62.811 63.200 -0.263 0.000 0.833 196 S HN 0.438 nan 8.310 nan 0.000 0.466 197 K N -0.359 119.658 120.400 -0.638 0.000 2.355 197 K HA 0.443 4.761 4.320 -0.002 0.000 0.198 197 K C 0.969 177.256 176.600 -0.522 0.000 1.039 197 K CA 0.167 56.017 56.287 -0.729 0.000 1.075 197 K CB 0.375 31.985 32.500 -1.483 0.000 0.870 197 K HN 0.351 nan 8.250 nan 0.000 0.540 198 I N -2.305 117.989 120.570 -0.460 0.000 3.878 198 I HA 0.354 4.523 4.170 -0.002 0.000 0.273 198 I C 0.602 176.548 176.117 -0.285 0.000 1.165 198 I CA 0.419 61.483 61.300 -0.393 0.000 1.360 198 I CB 0.438 38.064 38.000 -0.624 0.000 1.539 198 I HN -0.008 nan 8.210 nan 0.000 0.447 199 G N 0.341 108.977 108.800 -0.273 0.000 2.368 199 G HA2 0.365 4.324 3.960 -0.002 0.000 0.301 199 G HA3 0.365 4.324 3.960 -0.002 0.000 0.301 199 G C 0.165 174.971 174.900 -0.158 0.000 1.640 199 G CA -0.093 44.897 45.100 -0.183 0.000 0.941 199 G HN 0.186 nan 8.290 nan 0.000 0.695 200 A N 0.689 123.441 122.820 -0.114 0.000 2.015 200 A HA 0.066 4.385 4.320 -0.002 0.000 0.219 200 A C 2.109 179.654 177.584 -0.066 0.000 1.163 200 A CA 2.268 54.254 52.037 -0.086 0.000 0.646 200 A CB -0.427 18.534 19.000 -0.065 0.000 0.806 200 A HN 0.970 nan 8.150 nan 0.000 0.448 201 D N 0.817 121.180 120.400 -0.062 0.000 2.123 201 D HA -0.186 4.453 4.640 -0.002 0.000 0.196 201 D C 1.997 178.277 176.300 -0.033 0.000 0.992 201 D CA 2.143 56.120 54.000 -0.038 0.000 0.833 201 D CB -1.182 39.599 40.800 -0.032 0.000 0.954 201 D HN 0.571 nan 8.370 nan 0.000 0.455 202 V N -0.092 119.781 119.914 -0.069 0.000 2.307 202 V HA -0.154 3.965 4.120 -0.002 0.000 0.245 202 V C 2.766 178.839 176.094 -0.035 0.000 1.045 202 V CA 1.710 63.977 62.300 -0.055 0.000 1.024 202 V CB -0.889 30.861 31.823 -0.122 0.000 0.651 202 V HN 0.080 nan 8.190 nan 0.000 0.449 203 R N 1.355 121.807 120.500 -0.080 0.000 2.103 203 R HA -0.132 4.206 4.340 -0.002 0.000 0.242 203 R C 2.258 178.558 176.300 0.000 0.000 1.142 203 R CA 2.258 58.331 56.100 -0.044 0.000 0.960 203 R CB -1.141 29.123 30.300 -0.061 0.000 0.858 203 R HN 0.625 nan 8.270 nan 0.000 0.439 204 G N -0.058 108.740 108.800 -0.004 0.000 2.484 204 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.218 204 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.218 204 G C 1.050 175.968 174.900 0.030 0.000 1.130 204 G CA 0.270 45.376 45.100 0.010 0.000 0.784 204 G HN 0.448 nan 8.290 nan 0.000 0.543 205 E N -0.730 119.494 120.200 0.040 0.000 2.385 205 E HA 0.220 4.569 4.350 -0.002 0.000 0.194 205 E C 0.795 177.447 176.600 0.086 0.000 1.013 205 E CA -0.513 55.923 56.400 0.060 0.000 0.866 205 E CB 0.217 29.954 29.700 0.063 0.000 0.832 205 E HN 0.241 nan 8.360 nan 0.000 0.500 206 L N 1.763 123.043 121.223 0.095 0.000 2.456 206 L HA 0.105 4.444 4.340 -0.002 0.000 0.272 206 L C -0.150 176.790 176.870 0.118 0.000 1.189 206 L CA 0.136 55.057 54.840 0.134 0.000 0.846 206 L CB 0.470 42.615 42.059 0.143 0.000 1.111 206 L HN -0.102 nan 8.230 nan 0.000 0.475 207 R N 4.278 124.857 120.500 0.131 0.000 2.338 207 R HA 0.535 4.874 4.340 -0.002 0.000 0.317 207 R C -0.883 175.489 176.300 0.120 0.000 0.968 207 R CA -0.158 56.016 56.100 0.123 0.000 0.849 207 R CB 1.202 31.582 30.300 0.134 0.000 1.128 207 R HN 0.471 nan 8.270 nan 0.000 0.448 208 I N 5.185 125.823 120.570 0.113 0.000 2.382 208 I HA 0.291 4.460 4.170 -0.002 0.000 0.285 208 I C -0.356 175.857 176.117 0.161 0.000 1.007 208 I CA -0.526 60.818 61.300 0.073 0.000 1.142 208 I CB 0.942 38.942 38.000 0.000 0.000 1.289 208 I HN 0.299 nan 8.210 nan 0.000 0.453 209 L N 5.476 126.790 121.223 0.152 0.000 2.379 209 L HA 0.375 4.714 4.340 -0.002 0.000 0.269 209 L C -0.724 176.388 176.870 0.403 0.000 1.084 209 L CA -0.857 54.112 54.840 0.215 0.000 0.802 209 L CB 1.277 43.431 42.059 0.158 0.000 1.175 209 L HN 0.459 nan 8.230 nan 0.000 0.448 210 Y N -0.074 120.398 120.300 0.287 0.000 2.335 210 Y HA 0.426 4.974 4.550 -0.002 0.000 0.339 210 Y C 0.759 176.848 175.900 0.315 0.000 0.987 210 Y CA -0.675 57.668 58.100 0.406 0.000 1.140 210 Y CB 1.714 40.410 38.460 0.393 0.000 1.173 210 Y HN 0.595 nan 8.280 nan 0.000 0.486 211 G N 3.755 112.394 108.800 -0.268 0.000 3.434 211 G HA2 0.296 4.255 3.960 -0.002 0.000 0.258 211 G HA3 0.296 4.255 3.960 -0.002 0.000 0.258 211 G C 0.566 175.137 174.900 -0.549 0.000 1.128 211 G CA 0.215 45.142 45.100 -0.288 0.000 0.792 211 G HN 0.962 nan 8.290 nan 0.000 0.539 212 G N 0.184 108.276 108.800 -1.179 0.000 2.582 212 G HA2 0.360 4.319 3.960 -0.002 0.000 0.232 212 G HA3 0.360 4.319 3.960 -0.002 0.000 0.232 212 G C 0.007 174.799 174.900 -0.181 0.000 1.458 212 G CA -0.243 44.381 45.100 -0.793 0.000 1.062 212 G HN 0.144 nan 8.290 nan 0.000 0.566 213 S N -0.102 115.614 115.700 0.027 0.000 2.485 213 S HA 0.423 4.892 4.470 -0.002 0.000 0.312 213 S C -0.306 174.377 174.600 0.138 0.000 1.102 213 S CA -0.321 57.922 58.200 0.071 0.000 1.066 213 S CB 0.234 63.450 63.200 0.027 0.000 1.102 213 S HN 0.383 nan 8.310 nan 0.000 0.519 214 V N 5.399 125.365 119.914 0.088 0.000 2.448 214 V HA 0.521 4.640 4.120 -0.002 0.000 0.295 214 V C -0.166 175.909 176.094 -0.032 0.000 1.025 214 V CA -1.028 61.268 62.300 -0.007 0.000 0.859 214 V CB 1.585 33.338 31.823 -0.116 0.000 0.988 214 V HN 0.887 nan 8.190 nan 0.000 0.431 215 N N 2.721 121.387 118.700 -0.057 0.000 2.577 215 N HA 0.546 5.284 4.740 -0.002 0.000 0.285 215 N C 1.133 176.601 175.510 -0.071 0.000 1.309 215 N CA -0.185 52.846 53.050 -0.032 0.000 0.798 215 N CB 1.170 39.654 38.487 -0.005 0.000 1.463 215 N HN 0.435 nan 8.380 nan 0.000 0.518 216 G N -0.376 108.400 108.800 -0.039 0.000 2.475 216 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.220 216 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.220 216 G C 0.896 175.766 174.900 -0.049 0.000 1.125 216 G CA 1.071 46.142 45.100 -0.047 0.000 0.755 216 G HN 0.636 nan 8.290 nan 0.000 0.565 217 K N 1.048 121.427 120.400 -0.035 0.000 2.021 217 K HA -0.037 4.282 4.320 -0.002 0.000 0.205 217 K C 2.023 178.605 176.600 -0.030 0.000 1.047 217 K CA 1.218 57.490 56.287 -0.026 0.000 0.943 217 K CB -0.176 32.316 32.500 -0.013 0.000 0.725 217 K HN 0.420 nan 8.250 nan 0.000 0.439 218 N N 0.914 119.589 118.700 -0.040 0.000 2.336 218 N HA 0.081 4.819 4.740 -0.002 0.000 0.189 218 N C 1.274 176.748 175.510 -0.059 0.000 1.113 218 N CA 0.629 53.658 53.050 -0.035 0.000 0.858 218 N CB 0.205 38.679 38.487 -0.022 0.000 0.970 218 N HN 0.108 nan 8.380 nan 0.000 0.471 219 A N 1.848 124.596 122.820 -0.119 0.000 1.865 219 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 219 A C 2.387 179.997 177.584 0.043 0.000 1.191 219 A CA 1.326 53.228 52.037 -0.225 0.000 0.623 219 A CB -0.537 18.303 19.000 -0.267 0.000 0.826 219 A HN 0.321 nan 8.150 nan 0.000 0.444 220 R N -0.812 119.724 120.500 0.061 0.000 2.075 220 R HA -0.076 4.263 4.340 -0.002 0.000 0.232 220 R C 2.518 178.898 176.300 0.132 0.000 1.126 220 R CA 1.793 57.973 56.100 0.134 0.000 0.963 220 R CB -0.647 29.692 30.300 0.064 0.000 0.858 220 R HN 0.771 nan 8.270 nan 0.000 0.435 221 T N -0.757 113.837 114.554 0.066 0.000 2.833 221 T HA -0.086 4.262 4.350 -0.002 0.000 0.269 221 T C 1.873 176.595 174.700 0.036 0.000 1.054 221 T CA 0.955 63.076 62.100 0.035 0.000 1.135 221 T CB -0.175 68.699 68.868 0.009 0.000 0.869 221 T HN 0.102 nan 8.240 nan 0.000 0.466 222 L N -1.133 120.144 121.223 0.090 0.000 2.068 222 L HA 0.155 4.494 4.340 -0.002 0.000 0.204 222 L C 2.553 179.503 176.870 0.132 0.000 1.076 222 L CA 1.226 56.119 54.840 0.088 0.000 0.753 222 L CB -0.548 41.626 42.059 0.191 0.000 0.910 222 L HN 0.189 nan 8.230 nan 0.000 0.439 223 Y N 0.601 121.024 120.300 0.205 0.000 2.384 223 Y HA -0.316 4.233 4.550 -0.002 0.000 0.289 223 Y C 2.665 178.567 175.900 0.005 0.000 1.152 223 Y CA 1.441 59.599 58.100 0.097 0.000 1.258 223 Y CB 0.024 38.600 38.460 0.193 0.000 0.979 223 Y HN 0.259 nan 8.280 nan 0.000 0.549 224 Q N 0.383 120.156 119.800 -0.045 0.000 2.500 224 Q HA -0.116 4.223 4.340 -0.002 0.000 0.213 224 Q C -0.309 175.598 176.000 -0.154 0.000 0.974 224 Q CA 0.392 56.141 55.803 -0.090 0.000 0.918 224 Q CB 0.111 28.844 28.738 -0.009 0.000 0.980 224 Q HN 0.444 nan 8.270 nan 0.000 0.505 225 Q N 0.577 120.257 119.800 -0.200 0.000 2.257 225 Q HA 0.114 4.453 4.340 -0.002 0.000 0.255 225 Q C 0.149 176.016 176.000 -0.222 0.000 0.920 225 Q CA -0.213 55.478 55.803 -0.186 0.000 0.927 225 Q CB 1.652 30.286 28.738 -0.173 0.000 1.229 225 Q HN 0.167 nan 8.270 nan 0.000 0.433 226 R N 2.307 122.715 120.500 -0.153 0.000 2.227 226 R HA -0.238 4.101 4.340 -0.002 0.000 0.246 226 R C 0.420 176.650 176.300 -0.117 0.000 1.119 226 R CA 2.572 58.598 56.100 -0.123 0.000 0.930 226 R CB 0.091 30.347 30.300 -0.073 0.000 0.912 226 R HN 0.625 nan 8.270 nan 0.000 0.435 227 D N -0.690 119.661 120.400 -0.082 0.000 2.342 227 D HA 0.078 4.717 4.640 -0.002 0.000 0.221 227 D C -0.562 175.784 176.300 0.078 0.000 1.101 227 D CA 0.115 54.122 54.000 0.011 0.000 0.837 227 D CB 0.540 41.393 40.800 0.090 0.000 0.938 227 D HN 0.017 nan 8.370 nan 0.000 0.508 228 V N 2.026 121.860 119.914 -0.134 0.000 2.339 228 V HA 0.105 4.224 4.120 -0.002 0.000 0.261 228 V C 0.338 176.337 176.094 -0.158 0.000 1.058 228 V CA -0.390 61.805 62.300 -0.175 0.000 0.897 228 V CB 0.208 31.826 31.823 -0.342 0.000 1.052 228 V HN 0.038 nan 8.190 nan 0.000 0.480 229 N N 3.915 122.635 118.700 0.034 0.000 2.376 229 N HA 0.537 5.276 4.740 -0.002 0.000 0.249 229 N C 0.542 176.137 175.510 0.142 0.000 1.140 229 N CA 0.302 53.424 53.050 0.121 0.000 0.870 229 N CB 1.057 39.610 38.487 0.110 0.000 1.124 229 N HN 0.846 nan 8.380 nan 0.000 0.505 230 G N -0.163 108.611 108.800 -0.043 0.000 2.302 230 G HA2 0.136 4.095 3.960 -0.002 0.000 0.276 230 G HA3 0.136 4.095 3.960 -0.002 0.000 0.276 230 G C -1.853 172.608 174.900 -0.732 0.000 1.316 230 G CA -1.052 43.856 45.100 -0.320 0.000 0.988 230 G HN 0.061 nan 8.290 nan 0.000 0.479 231 F N -1.158 118.909 119.950 0.195 0.000 2.668 231 F HA 0.721 5.247 4.527 -0.002 0.000 0.309 231 F C -0.429 175.471 175.800 0.167 0.000 1.117 231 F CA -0.737 57.396 58.000 0.222 0.000 0.951 231 F CB 2.264 41.392 39.000 0.213 0.000 1.323 231 F HN 0.540 nan 8.300 nan 0.000 0.451 232 L N 3.222 124.654 121.223 0.347 0.000 2.353 232 L HA 0.759 5.098 4.340 -0.002 0.000 0.270 232 L C -1.442 175.540 176.870 0.187 0.000 1.003 232 L CA -0.428 54.537 54.840 0.209 0.000 0.862 232 L CB 1.038 43.176 42.059 0.132 0.000 1.221 232 L HN 0.378 nan 8.230 nan 0.000 0.430 233 V N 5.261 125.286 119.914 0.186 0.000 2.439 233 V HA 0.642 4.761 4.120 -0.002 0.000 0.282 233 V C 0.955 177.090 176.094 0.070 0.000 1.039 233 V CA 0.177 62.568 62.300 0.151 0.000 0.913 233 V CB 0.705 32.675 31.823 0.245 0.000 0.983 233 V HN 0.845 nan 8.190 nan 0.000 0.460 234 G N 3.133 111.974 108.800 0.069 0.000 2.722 234 G HA2 0.301 4.260 3.960 -0.002 0.000 0.201 234 G HA3 0.301 4.260 3.960 -0.002 0.000 0.201 234 G C 1.373 176.311 174.900 0.063 0.000 1.926 234 G CA 0.525 45.660 45.100 0.057 0.000 0.872 234 G HN 0.918 nan 8.290 nan 0.000 0.581 235 G N 1.148 109.979 108.800 0.053 0.000 2.681 235 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.220 235 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.220 235 G C 1.947 176.889 174.900 0.069 0.000 1.210 235 G CA 2.265 47.393 45.100 0.048 0.000 0.783 235 G HN 1.069 nan 8.290 nan 0.000 0.609 236 A N 0.506 123.381 122.820 0.091 0.000 2.259 236 A HA 0.180 4.499 4.320 -0.002 0.000 0.212 236 A C 2.433 180.148 177.584 0.218 0.000 1.178 236 A CA 2.077 54.198 52.037 0.141 0.000 0.734 236 A CB -0.485 18.600 19.000 0.142 0.000 0.774 236 A HN 0.883 nan 8.150 nan 0.000 0.481 237 S N -1.370 114.411 115.700 0.135 0.000 2.524 237 S HA 0.183 4.651 4.470 -0.002 0.000 0.216 237 S C 1.316 176.073 174.600 0.261 0.000 0.987 237 S CA 0.296 58.511 58.200 0.026 0.000 0.909 237 S CB -0.315 62.735 63.200 -0.250 0.000 0.781 237 S HN 0.402 nan 8.310 nan 0.000 0.521 238 L N 0.634 121.936 121.223 0.133 0.000 2.558 238 L HA 0.317 4.656 4.340 -0.002 0.000 0.225 238 L C 0.471 177.325 176.870 -0.026 0.000 1.128 238 L CA 0.329 55.140 54.840 -0.047 0.000 0.868 238 L CB 0.041 42.023 42.059 -0.129 0.000 1.006 238 L HN 0.190 nan 8.230 nan 0.000 0.454 239 K N -0.586 119.872 120.400 0.096 0.000 2.221 239 K HA 0.350 4.669 4.320 -0.002 0.000 0.243 239 K C -1.891 174.834 176.600 0.207 0.000 0.968 239 K CA -1.958 54.388 56.287 0.098 0.000 0.846 239 K CB 1.131 33.681 32.500 0.083 0.000 1.141 239 K HN -0.383 nan 8.250 nan 0.000 0.434 240 P HA -0.246 nan 4.420 nan 0.000 0.218 240 P C 0.868 178.297 177.300 0.215 0.000 1.148 240 P CA 1.370 64.577 63.100 0.178 0.000 0.822 240 P CB 0.015 31.766 31.700 0.085 0.000 0.784 241 E N -1.211 119.086 120.200 0.162 0.000 2.501 241 E HA -0.214 4.135 4.350 -0.002 0.000 0.203 241 E C 1.554 178.249 176.600 0.158 0.000 1.072 241 E CA 0.349 56.823 56.400 0.123 0.000 0.885 241 E CB -1.109 28.637 29.700 0.076 0.000 0.813 241 E HN 0.157 nan 8.360 nan 0.000 0.556 242 F N 1.340 121.374 119.950 0.140 0.000 2.234 242 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 242 F C 1.865 177.704 175.800 0.065 0.000 1.087 242 F CA 0.780 58.855 58.000 0.125 0.000 1.340 242 F CB -0.094 39.064 39.000 0.263 0.000 1.031 242 F HN -0.090 nan 8.300 nan 0.000 0.500 243 V N 0.295 120.228 119.914 0.031 0.000 2.490 243 V HA -0.270 3.849 4.120 -0.002 0.000 0.250 243 V C 1.964 177.971 176.094 -0.146 0.000 1.061 243 V CA 2.093 64.343 62.300 -0.083 0.000 1.064 243 V CB -0.673 31.203 31.823 0.088 0.000 0.670 243 V HN 0.227 nan 8.190 nan 0.000 0.461 244 D N -0.012 120.334 120.400 -0.091 0.000 2.178 244 D HA -0.090 4.549 4.640 -0.002 0.000 0.202 244 D C 1.996 178.197 176.300 -0.164 0.000 0.974 244 D CA 1.120 55.063 54.000 -0.095 0.000 0.841 244 D CB -0.124 40.645 40.800 -0.052 0.000 0.953 244 D HN 0.415 nan 8.370 nan 0.000 0.478 245 I N 0.536 120.952 120.570 -0.258 0.000 2.315 245 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 245 I C 2.257 178.174 176.117 -0.332 0.000 1.117 245 I CA 0.682 61.781 61.300 -0.334 0.000 1.404 245 I CB -0.085 37.705 38.000 -0.350 0.000 1.071 245 I HN -0.049 nan 8.210 nan 0.000 0.419 246 I N 0.564 120.860 120.570 -0.457 0.000 2.202 246 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 246 I C 2.385 178.434 176.117 -0.113 0.000 1.091 246 I CA 1.195 62.300 61.300 -0.325 0.000 1.368 246 I CB -0.547 37.209 38.000 -0.407 0.000 1.058 246 I HN 0.129 nan 8.210 nan 0.000 0.410 247 K N 1.389 121.724 120.400 -0.109 0.000 2.160 247 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 247 K C 2.028 178.522 176.600 -0.176 0.000 1.047 247 K CA 1.620 57.851 56.287 -0.093 0.000 0.930 247 K CB -0.505 31.949 32.500 -0.077 0.000 0.720 247 K HN 0.372 nan 8.250 nan 0.000 0.450 248 A N 1.744 124.474 122.820 -0.150 0.000 2.239 248 A HA -0.053 4.265 4.320 -0.002 0.000 0.209 248 A C 1.704 179.146 177.584 -0.235 0.000 1.171 248 A CA 1.247 53.215 52.037 -0.115 0.000 0.768 248 A CB -0.603 18.369 19.000 -0.047 0.000 0.790 248 A HN 0.425 nan 8.150 nan 0.000 0.478 249 T N -3.489 110.802 114.554 -0.438 0.000 3.273 249 T HA 0.449 4.798 4.350 -0.002 0.000 0.254 249 T C 0.163 174.524 174.700 -0.565 0.000 1.002 249 T CA -0.002 61.508 62.100 -0.984 0.000 0.913 249 T CB -0.144 68.388 68.868 -0.561 0.000 1.056 249 T HN 0.303 nan 8.240 nan 0.000 0.576 250 Q N 0.000 119.568 119.800 -0.386 0.000 2.315 250 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 250 Q CA 0.000 55.637 55.803 -0.277 0.000 1.022 250 Q CB 0.000 28.698 28.738 -0.068 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481