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 3f8r_1_D DATA FIRST_RESID 13 DATA SEQUENCE GEKFDVIIVG LGPAAYGAAL YSARYMLKTL VIGETPGGQL TEAGIVDDYL DATA SEQUENCE GLIEIQASDM IKVFNKHIEK YEVPVLLDIV EKIENRGDEF VVKTKRKGEF DATA SEQUENCE KADSVILGIG VKRRKLGVPG EQEFAGRGIS YCSVCDAPLF KNRVVAVIGG DATA SEQUENCE GDSALEGAEI LSSYSTKVYL IHRRDTFKAQ PIYVETVKKK PNVEFVLNSV DATA SEQUENCE VKEIKGDKVV KQVVVENLKX XXXXXXXVNG VFIEIGFDPP TDFAKSNGIE DATA SEQUENCE TDTNGYIKVD EWMRTSVPGV FAAGDCTSAW LGFRQVITAV AQGAVAATSA DATA SEQUENCE YRYVTE 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.969 3.960 0.016 0.000 0.244 13 G C 0.000 174.942 174.900 0.069 0.000 0.946 13 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 14 E N -0.531 119.734 120.200 0.108 0.000 7.649 14 E HA -0.131 4.228 4.350 0.016 0.000 0.450 14 E C -0.950 175.744 176.600 0.155 0.000 0.513 14 E CA 0.008 56.475 56.400 0.111 0.000 1.039 14 E CB -0.189 29.605 29.700 0.158 0.000 0.963 14 E HN 0.342 nan 8.360 nan 0.000 0.262 15 K N 3.141 123.507 120.400 -0.056 0.000 2.182 15 K HA 0.647 4.976 4.320 0.016 0.000 0.262 15 K C -1.203 175.255 176.600 -0.237 0.000 0.957 15 K CA -0.469 55.831 56.287 0.022 0.000 0.842 15 K CB 0.654 33.178 32.500 0.040 0.000 1.099 15 K HN 0.241 nan 8.250 nan 0.000 0.438 16 F N 1.251 121.279 119.950 0.131 0.000 2.579 16 F HA 0.243 4.779 4.527 0.015 0.000 0.324 16 F C 1.017 176.892 175.800 0.125 0.000 1.058 16 F CA -0.768 57.301 58.000 0.114 0.000 0.944 16 F CB 1.698 40.757 39.000 0.099 0.000 1.245 16 F HN 0.597 nan 8.300 nan 0.000 0.477 17 D N 0.193 120.766 120.400 0.288 0.000 2.149 17 D HA -0.018 4.632 4.640 0.016 0.000 0.201 17 D C -0.075 176.381 176.300 0.259 0.000 0.972 17 D CA 1.425 55.565 54.000 0.234 0.000 0.835 17 D CB 0.654 41.570 40.800 0.193 0.000 0.966 17 D HN 0.134 nan 8.370 nan 0.000 0.476 18 V N 0.584 120.652 119.914 0.257 0.000 2.851 18 V HA 0.364 4.494 4.120 0.016 0.000 0.307 18 V C -1.658 174.497 176.094 0.102 0.000 1.129 18 V CA -0.768 61.642 62.300 0.183 0.000 0.932 18 V CB 2.300 34.207 31.823 0.140 0.000 1.024 18 V HN -0.150 nan 8.190 nan 0.000 0.426 19 I N 6.882 127.474 120.570 0.036 0.000 2.406 19 I HA 0.512 4.691 4.170 0.016 0.000 0.290 19 I C -0.512 175.559 176.117 -0.076 0.000 0.999 19 I CA -0.576 60.668 61.300 -0.094 0.000 1.124 19 I CB 1.952 39.887 38.000 -0.108 0.000 1.289 19 I HN 0.465 nan 8.210 nan 0.000 0.441 20 I N 6.655 127.158 120.570 -0.112 0.000 2.336 20 I HA 0.284 4.463 4.170 0.016 0.000 0.292 20 I C -0.444 175.597 176.117 -0.126 0.000 0.991 20 I CA -0.753 60.490 61.300 -0.095 0.000 1.227 20 I CB 1.742 39.685 38.000 -0.094 0.000 1.366 20 I HN 0.178 nan 8.210 nan 0.000 0.466 21 V N 6.043 125.892 119.914 -0.108 0.000 2.350 21 V HA 0.838 4.968 4.120 0.016 0.000 0.276 21 V C 0.470 176.475 176.094 -0.149 0.000 1.028 21 V CA -0.196 62.030 62.300 -0.124 0.000 0.860 21 V CB 0.496 32.263 31.823 -0.094 0.000 0.990 21 V HN 1.079 nan 8.190 nan 0.000 0.453 22 G N 3.927 112.627 108.800 -0.167 0.000 2.406 22 G HA2 0.197 4.166 3.960 0.016 0.000 0.680 22 G HA3 0.197 4.166 3.960 0.016 0.000 0.680 22 G C -1.161 173.611 174.900 -0.214 0.000 1.338 22 G CA -0.444 44.551 45.100 -0.175 0.000 0.941 22 G HN 0.944 nan 8.290 nan 0.000 0.633 23 L N 1.376 122.462 121.223 -0.228 0.000 3.320 23 L HA 0.635 4.985 4.340 0.016 0.000 0.331 23 L C 0.985 177.655 176.870 -0.333 0.000 1.306 23 L CA 0.918 55.538 54.840 -0.366 0.000 0.892 23 L CB 0.315 42.212 42.059 -0.270 0.000 1.337 23 L HN 1.430 nan 8.230 nan 0.000 0.604 24 G N -0.530 108.152 108.800 -0.197 0.000 2.671 24 G HA2 0.472 4.442 3.960 0.016 0.000 0.275 24 G HA3 0.472 4.442 3.960 0.016 0.000 0.275 24 G C -1.961 173.007 174.900 0.113 0.000 1.368 24 G CA -0.906 44.194 45.100 -0.001 0.000 1.044 24 G HN 0.109 nan 8.290 nan 0.000 0.543 25 P HA -0.120 nan 4.420 nan 0.000 0.216 25 P C 2.056 179.419 177.300 0.104 0.000 1.153 25 P CA 2.293 65.560 63.100 0.279 0.000 0.858 25 P CB 0.115 31.966 31.700 0.251 0.000 0.789 26 A N -0.078 122.768 122.820 0.043 0.000 1.877 26 A HA -0.128 4.202 4.320 0.016 0.000 0.216 26 A C 2.345 179.909 177.584 -0.033 0.000 1.186 26 A CA 2.219 54.258 52.037 0.003 0.000 0.620 26 A CB -1.626 17.369 19.000 -0.008 0.000 0.822 26 A HN 0.198 nan 8.150 nan 0.000 0.443 27 A N -1.296 121.471 122.820 -0.089 0.000 1.877 27 A HA -0.083 4.247 4.320 0.016 0.000 0.216 27 A C 2.090 179.583 177.584 -0.152 0.000 1.186 27 A CA 1.664 53.606 52.037 -0.158 0.000 0.620 27 A CB -0.876 17.963 19.000 -0.267 0.000 0.822 27 A HN 0.557 nan 8.150 nan 0.000 0.443 28 Y N 0.157 120.422 120.300 -0.058 0.000 2.128 28 Y HA -0.120 4.439 4.550 0.016 0.000 0.284 28 Y C 2.833 178.644 175.900 -0.148 0.000 1.154 28 Y CA 1.020 59.060 58.100 -0.101 0.000 1.149 28 Y CB -1.121 37.247 38.460 -0.153 0.000 0.976 28 Y HN 0.312 nan 8.280 nan 0.000 0.505 29 G N -0.828 107.976 108.800 0.006 0.000 2.422 29 G HA2 -0.201 3.768 3.960 0.016 0.000 0.218 29 G HA3 -0.201 3.768 3.960 0.016 0.000 0.218 29 G C 1.890 176.810 174.900 0.033 0.000 1.146 29 G CA 1.006 46.096 45.100 -0.015 0.000 0.769 29 G HN 0.489 nan 8.290 nan 0.000 0.547 30 A N 1.061 123.885 122.820 0.007 0.000 1.897 30 A HA 0.384 4.713 4.320 0.016 0.000 0.215 30 A C 2.798 180.398 177.584 0.028 0.000 1.181 30 A CA 1.970 54.018 52.037 0.019 0.000 0.620 30 A CB -0.697 18.298 19.000 -0.008 0.000 0.821 30 A HN 0.705 nan 8.150 nan 0.000 0.443 31 A N -0.302 122.516 122.820 -0.004 0.000 1.902 31 A HA -0.041 4.288 4.320 0.016 0.000 0.217 31 A C 2.123 179.674 177.584 -0.053 0.000 1.181 31 A CA 1.733 53.763 52.037 -0.013 0.000 0.623 31 A CB -0.642 18.354 19.000 -0.006 0.000 0.818 31 A HN 0.688 nan 8.150 nan 0.000 0.443 32 L N -1.584 119.586 121.223 -0.088 0.000 2.012 32 L HA -0.158 4.191 4.340 0.016 0.000 0.210 32 L C 2.282 178.899 176.870 -0.423 0.000 1.073 32 L CA 2.067 56.732 54.840 -0.290 0.000 0.748 32 L CB -0.902 40.954 42.059 -0.338 0.000 0.891 32 L HN 0.449 nan 8.230 nan 0.000 0.431 33 Y N -0.561 119.558 120.300 -0.302 0.000 2.263 33 Y HA -0.141 4.420 4.550 0.017 0.000 0.292 33 Y C 2.769 178.515 175.900 -0.257 0.000 1.130 33 Y CA 1.537 59.420 58.100 -0.361 0.000 1.179 33 Y CB -0.623 37.718 38.460 -0.199 0.000 0.998 33 Y HN 0.203 nan 8.280 nan 0.000 0.532 34 S N -0.179 115.562 115.700 0.069 0.000 2.359 34 S HA -0.265 4.215 4.470 0.016 0.000 0.224 34 S C 2.343 176.960 174.600 0.030 0.000 1.035 34 S CA 1.181 59.461 58.200 0.133 0.000 1.018 34 S CB -0.709 62.550 63.200 0.097 0.000 0.876 34 S HN 0.526 nan 8.310 nan 0.000 0.448 35 A N 1.739 124.498 122.820 -0.102 0.000 1.902 35 A HA -0.083 4.247 4.320 0.016 0.000 0.217 35 A C 2.110 179.543 177.584 -0.251 0.000 1.181 35 A CA 1.261 53.223 52.037 -0.125 0.000 0.623 35 A CB -0.468 18.449 19.000 -0.140 0.000 0.818 35 A HN 0.414 nan 8.150 nan 0.000 0.443 36 R N -1.981 118.188 120.500 -0.553 0.000 2.193 36 R HA -0.101 4.248 4.340 0.016 0.000 0.229 36 R C 0.924 176.973 176.300 -0.418 0.000 1.110 36 R CA 1.175 56.917 56.100 -0.595 0.000 0.988 36 R CB -0.285 29.492 30.300 -0.871 0.000 0.871 36 R HN 0.643 nan 8.270 nan 0.000 0.458 37 Y N -0.106 120.040 120.300 -0.256 0.000 2.471 37 Y HA 0.183 4.744 4.550 0.018 0.000 0.286 37 Y C 0.688 176.522 175.900 -0.110 0.000 1.188 37 Y CA 0.009 57.916 58.100 -0.321 0.000 1.286 37 Y CB -0.132 38.037 38.460 -0.486 0.000 1.072 37 Y HN -0.029 nan 8.280 nan 0.000 0.517 38 M N -0.008 119.633 119.600 0.067 0.000 2.576 38 M HA -0.278 4.211 4.480 0.016 0.000 0.200 38 M C -0.989 175.403 176.300 0.153 0.000 0.487 38 M CA 0.594 55.957 55.300 0.105 0.000 0.553 38 M CB -1.594 31.068 32.600 0.103 0.000 2.042 38 M HN 0.071 nan 8.290 nan 0.000 0.758 39 L N 0.407 121.736 121.223 0.176 0.000 2.350 39 L HA 0.269 4.619 4.340 0.016 0.000 0.275 39 L C 0.987 177.957 176.870 0.167 0.000 1.099 39 L CA -0.198 54.758 54.840 0.193 0.000 0.808 39 L CB 1.117 43.308 42.059 0.219 0.000 1.149 39 L HN 0.113 nan 8.230 nan 0.000 0.442 40 K N 2.569 123.072 120.400 0.171 0.000 2.315 40 K HA 0.170 4.500 4.320 0.016 0.000 0.291 40 K C -0.795 175.990 176.600 0.308 0.000 1.074 40 K CA -0.101 56.302 56.287 0.194 0.000 0.936 40 K CB 0.268 32.838 32.500 0.117 0.000 1.049 40 K HN 0.560 nan 8.250 nan 0.000 0.471 41 T N 4.221 118.943 114.554 0.280 0.000 2.888 41 T HA 0.482 4.841 4.350 0.016 0.000 0.284 41 T C -1.119 173.648 174.700 0.111 0.000 1.017 41 T CA -0.780 61.440 62.100 0.199 0.000 1.022 41 T CB 1.351 70.278 68.868 0.099 0.000 1.013 41 T HN 0.472 nan 8.240 nan 0.000 0.465 42 L N 2.624 123.742 121.223 -0.175 0.000 2.464 42 L HA 0.731 5.080 4.340 0.016 0.000 0.266 42 L C -1.492 175.172 176.870 -0.344 0.000 0.965 42 L CA -0.641 53.918 54.840 -0.468 0.000 0.833 42 L CB 1.882 43.129 42.059 -1.354 0.000 1.296 42 L HN 0.480 nan 8.230 nan 0.000 0.405 43 V N 6.255 126.009 119.914 -0.268 0.000 2.435 43 V HA 0.546 4.675 4.120 0.016 0.000 0.290 43 V C -0.123 175.821 176.094 -0.249 0.000 1.030 43 V CA -0.294 61.872 62.300 -0.222 0.000 0.881 43 V CB 1.618 33.340 31.823 -0.167 0.000 0.983 43 V HN 0.623 nan 8.190 nan 0.000 0.445 44 I N 4.319 124.751 120.570 -0.230 0.000 2.448 44 I HA 0.698 4.878 4.170 0.016 0.000 0.281 44 I C 0.402 176.426 176.117 -0.156 0.000 1.027 44 I CA -0.140 61.039 61.300 -0.202 0.000 1.111 44 I CB 1.716 39.590 38.000 -0.209 0.000 1.236 44 I HN 0.741 nan 8.210 nan 0.000 0.452 45 G N 2.247 110.964 108.800 -0.139 0.000 2.667 45 G HA2 0.300 4.270 3.960 0.016 0.000 0.298 45 G HA3 0.300 4.270 3.960 0.016 0.000 0.298 45 G C -0.182 174.661 174.900 -0.095 0.000 1.377 45 G CA -0.206 44.815 45.100 -0.130 0.000 0.964 45 G HN 0.365 nan 8.290 nan 0.000 0.493 46 E N -0.014 120.135 120.200 -0.086 0.000 2.158 46 E HA 0.103 4.462 4.350 0.016 0.000 0.191 46 E C 0.756 177.329 176.600 -0.046 0.000 0.982 46 E CA 1.396 57.761 56.400 -0.059 0.000 0.823 46 E CB 0.045 29.711 29.700 -0.057 0.000 0.766 46 E HN 0.556 nan 8.360 nan 0.000 0.468 47 T N 2.535 117.059 114.554 -0.050 0.000 2.906 47 T HA 0.436 4.796 4.350 0.016 0.000 0.302 47 T C -2.813 171.880 174.700 -0.012 0.000 1.002 47 T CA -1.261 60.823 62.100 -0.027 0.000 0.988 47 T CB 1.674 70.527 68.868 -0.025 0.000 0.972 47 T HN 0.077 nan 8.240 nan 0.000 0.447 48 P HA 0.252 nan 4.420 nan 0.000 0.262 48 P C 1.137 178.515 177.300 0.130 0.000 1.199 48 P CA 1.137 64.289 63.100 0.087 0.000 0.763 48 P CB 0.267 32.027 31.700 0.101 0.000 0.790 49 G N 2.673 111.613 108.800 0.234 0.000 2.258 49 G HA2 -0.089 3.881 3.960 0.016 0.000 0.233 49 G HA3 -0.089 3.881 3.960 0.016 0.000 0.233 49 G C 0.769 175.745 174.900 0.126 0.000 1.006 49 G CA 0.175 45.416 45.100 0.236 0.000 0.620 49 G HN 0.929 nan 8.290 nan 0.000 0.511 50 G N 0.313 109.144 108.800 0.052 0.000 2.596 50 G HA2 -0.337 3.632 3.960 0.016 0.000 0.295 50 G HA3 -0.337 3.632 3.960 0.016 0.000 0.295 50 G C 0.855 175.762 174.900 0.011 0.000 1.240 50 G CA 1.335 46.442 45.100 0.011 0.000 0.985 50 G HN 1.334 nan 8.290 nan 0.000 0.555 51 Q N 0.062 119.866 119.800 0.006 0.000 2.508 51 Q HA 0.167 4.517 4.340 0.016 0.000 0.214 51 Q C 2.671 178.678 176.000 0.012 0.000 0.979 51 Q CA 0.756 56.560 55.803 0.002 0.000 0.911 51 Q CB -0.114 28.626 28.738 0.002 0.000 0.969 51 Q HN 0.547 nan 8.270 nan 0.000 0.504 52 L N 0.379 121.614 121.223 0.021 0.000 2.376 52 L HA -0.113 4.236 4.340 0.016 0.000 0.219 52 L C 2.399 179.266 176.870 -0.006 0.000 1.133 52 L CA 1.253 56.094 54.840 0.003 0.000 0.816 52 L CB -0.549 41.504 42.059 -0.009 0.000 0.933 52 L HN 0.392 nan 8.230 nan 0.000 0.449 53 T N -3.973 110.582 114.554 0.002 0.000 3.051 53 T HA -0.144 4.215 4.350 0.016 0.000 0.269 53 T C 1.274 175.974 174.700 -0.001 0.000 1.127 53 T CA 0.876 62.974 62.100 -0.003 0.000 1.107 53 T CB -0.092 68.774 68.868 -0.002 0.000 0.898 53 T HN 0.401 nan 8.240 nan 0.000 0.517 54 E N 0.474 120.677 120.200 0.005 0.000 2.538 54 E HA 0.483 4.843 4.350 0.016 0.000 0.207 54 E C 0.418 177.047 176.600 0.048 0.000 1.002 54 E CA -0.328 56.086 56.400 0.023 0.000 0.952 54 E CB 0.828 30.533 29.700 0.009 0.000 1.031 54 E HN 0.645 nan 8.360 nan 0.000 0.476 55 A N 0.386 123.224 122.820 0.030 0.000 2.294 55 A HA 0.705 5.035 4.320 0.016 0.000 0.330 55 A C 0.686 178.281 177.584 0.017 0.000 1.133 55 A CA -0.087 51.971 52.037 0.035 0.000 0.836 55 A CB 1.196 20.210 19.000 0.023 0.000 1.190 55 A HN 0.173 nan 8.150 nan 0.000 0.492 56 G N -0.212 108.601 108.800 0.022 0.000 3.223 56 G HA2 0.425 4.394 3.960 0.016 0.000 0.198 56 G HA3 0.425 4.394 3.960 0.016 0.000 0.198 56 G C 0.055 174.951 174.900 -0.006 0.000 1.980 56 G CA -0.297 44.809 45.100 0.010 0.000 0.828 56 G HN 0.539 nan 8.290 nan 0.000 0.680 57 I N 1.584 122.153 120.570 -0.002 0.000 2.395 57 I HA 0.319 4.499 4.170 0.016 0.000 0.289 57 I C -0.232 175.885 176.117 0.000 0.000 1.023 57 I CA -0.479 60.814 61.300 -0.011 0.000 1.350 57 I CB 1.068 39.060 38.000 -0.012 0.000 1.409 57 I HN -0.144 nan 8.210 nan 0.000 0.507 58 V N 6.107 126.013 119.914 -0.012 0.000 2.370 58 V HA 0.268 4.398 4.120 0.016 0.000 0.283 58 V C 0.230 176.342 176.094 0.029 0.000 1.023 58 V CA -0.280 62.024 62.300 0.007 0.000 0.857 58 V CB 1.608 33.417 31.823 -0.023 0.000 0.985 58 V HN 0.707 nan 8.190 nan 0.000 0.443 59 D N 2.032 122.461 120.400 0.048 0.000 2.563 59 D HA 0.124 4.773 4.640 0.016 0.000 0.237 59 D C 0.649 176.995 176.300 0.076 0.000 1.282 59 D CA -0.040 53.994 54.000 0.056 0.000 0.816 59 D CB 0.484 41.306 40.800 0.036 0.000 1.066 59 D HN 0.735 nan 8.370 nan 0.000 0.501 60 D N -1.433 119.026 120.400 0.099 0.000 2.479 60 D HA 0.038 4.688 4.640 0.016 0.000 0.218 60 D C -0.281 176.104 176.300 0.141 0.000 1.177 60 D CA -0.446 53.614 54.000 0.100 0.000 0.830 60 D CB -0.718 40.130 40.800 0.081 0.000 1.014 60 D HN 0.140 nan 8.370 nan 0.000 0.503 61 Y N 1.346 121.671 120.300 0.041 0.000 2.491 61 Y HA 0.363 4.922 4.550 0.015 0.000 0.334 61 Y C -0.273 175.665 175.900 0.062 0.000 0.969 61 Y CA -1.634 56.505 58.100 0.066 0.000 1.241 61 Y CB 0.626 39.145 38.460 0.098 0.000 1.105 61 Y HN -0.087 nan 8.280 nan 0.000 0.503 62 L N 6.796 127.932 121.223 -0.145 0.000 2.640 62 L HA 0.184 4.533 4.340 0.016 0.000 0.280 62 L C 1.096 177.950 176.870 -0.027 0.000 1.229 62 L CA 2.155 56.946 54.840 -0.082 0.000 0.919 62 L CB 0.045 42.035 42.059 -0.116 0.000 1.168 62 L HN 0.994 nan 8.230 nan 0.000 0.496 63 G N 3.619 112.447 108.800 0.047 0.000 2.279 63 G HA2 -0.219 3.751 3.960 0.016 0.000 0.223 63 G HA3 -0.219 3.751 3.960 0.016 0.000 0.223 63 G C 0.174 175.148 174.900 0.123 0.000 1.015 63 G CA 0.073 45.220 45.100 0.078 0.000 0.621 63 G HN 0.542 nan 8.290 nan 0.000 0.506 64 L N 2.258 123.593 121.223 0.187 0.000 2.371 64 L HA 0.507 4.856 4.340 0.016 0.000 0.262 64 L C 0.307 177.234 176.870 0.094 0.000 1.054 64 L CA -0.673 54.256 54.840 0.148 0.000 0.924 64 L CB 0.872 43.043 42.059 0.188 0.000 1.295 64 L HN 0.140 nan 8.230 nan 0.000 0.441 65 I N 2.924 123.528 120.570 0.057 0.000 2.471 65 I HA 0.000 4.179 4.170 0.016 0.000 0.286 65 I C 0.774 176.903 176.117 0.020 0.000 1.079 65 I CA -0.097 61.227 61.300 0.040 0.000 1.398 65 I CB 0.264 38.281 38.000 0.030 0.000 1.403 65 I HN 0.627 nan 8.210 nan 0.000 0.530 66 E N 4.025 124.236 120.200 0.019 0.000 2.199 66 E HA -0.238 4.121 4.350 0.016 0.000 0.208 66 E C -0.339 176.253 176.600 -0.013 0.000 1.310 66 E CA 0.228 56.630 56.400 0.003 0.000 0.709 66 E CB -0.693 29.006 29.700 -0.002 0.000 1.127 66 E HN 0.480 nan 8.360 nan 0.000 0.354 67 I N 1.123 121.680 120.570 -0.023 0.000 2.365 67 I HA 0.040 4.220 4.170 0.016 0.000 0.291 67 I C 0.798 176.872 176.117 -0.071 0.000 1.004 67 I CA -0.627 60.640 61.300 -0.055 0.000 1.311 67 I CB 0.577 38.526 38.000 -0.085 0.000 1.401 67 I HN 0.043 nan 8.210 nan 0.000 0.491 68 Q N 5.175 124.932 119.800 -0.072 0.000 2.361 68 Q HA 0.041 4.391 4.340 0.016 0.000 0.276 68 Q C 0.972 176.908 176.000 -0.107 0.000 1.022 68 Q CA 0.498 56.259 55.803 -0.070 0.000 0.898 68 Q CB 1.195 29.896 28.738 -0.061 0.000 1.246 68 Q HN 0.901 nan 8.270 nan 0.000 0.410 69 A N 2.504 125.267 122.820 -0.094 0.000 1.933 69 A HA -0.212 4.117 4.320 0.016 0.000 0.218 69 A C 2.127 179.622 177.584 -0.148 0.000 1.175 69 A CA 2.007 53.967 52.037 -0.127 0.000 0.628 69 A CB -0.466 18.489 19.000 -0.076 0.000 0.814 69 A HN 0.822 nan 8.150 nan 0.000 0.444 70 S N 0.028 115.666 115.700 -0.103 0.000 2.399 70 S HA -0.165 4.314 4.470 0.016 0.000 0.231 70 S C 1.299 175.825 174.600 -0.124 0.000 1.022 70 S CA 1.402 59.546 58.200 -0.093 0.000 0.983 70 S CB -0.405 62.759 63.200 -0.060 0.000 0.803 70 S HN 0.520 nan 8.310 nan 0.000 0.480 71 D N 1.064 121.382 120.400 -0.137 0.000 2.194 71 D HA 0.067 4.717 4.640 0.016 0.000 0.204 71 D C 1.792 177.944 176.300 -0.248 0.000 0.964 71 D CA 0.803 54.713 54.000 -0.150 0.000 0.846 71 D CB -0.322 40.408 40.800 -0.117 0.000 0.962 71 D HN 0.469 nan 8.370 nan 0.000 0.490 72 M N 0.248 119.640 119.600 -0.346 0.000 2.099 72 M HA -0.123 4.367 4.480 0.016 0.000 0.262 72 M C 1.950 177.774 176.300 -0.793 0.000 1.067 72 M CA 1.277 56.183 55.300 -0.657 0.000 1.124 72 M CB 0.018 32.171 32.600 -0.745 0.000 1.353 72 M HN -0.103 nan 8.290 nan 0.000 0.410 73 I N 0.332 120.611 120.570 -0.485 0.000 2.208 73 I HA -0.348 3.831 4.170 0.016 0.000 0.245 73 I C 2.335 178.299 176.117 -0.256 0.000 1.097 73 I CA 1.497 62.603 61.300 -0.323 0.000 1.363 73 I CB -0.489 37.444 38.000 -0.111 0.000 1.051 73 I HN 0.343 nan 8.210 nan 0.000 0.413 74 K N 0.091 120.376 120.400 -0.192 0.000 2.057 74 K HA -0.161 4.169 4.320 0.016 0.000 0.207 74 K C 2.093 178.630 176.600 -0.105 0.000 1.049 74 K CA 1.250 57.468 56.287 -0.115 0.000 0.931 74 K CB -0.244 32.203 32.500 -0.089 0.000 0.714 74 K HN 0.153 nan 8.250 nan 0.000 0.440 75 V N 0.674 120.502 119.914 -0.144 0.000 2.719 75 V HA -0.150 3.980 4.120 0.016 0.000 0.252 75 V C 1.646 177.786 176.094 0.075 0.000 1.065 75 V CA 1.257 63.525 62.300 -0.055 0.000 1.086 75 V CB -0.372 31.410 31.823 -0.068 0.000 0.700 75 V HN 0.177 nan 8.190 nan 0.000 0.467 76 F N 0.707 120.485 119.950 -0.286 0.000 2.146 76 F HA -0.074 4.463 4.527 0.017 0.000 0.298 76 F C 2.448 177.976 175.800 -0.453 0.000 1.096 76 F CA 1.467 59.194 58.000 -0.455 0.000 1.275 76 F CB -1.255 37.183 39.000 -0.937 0.000 1.008 76 F HN 0.312 nan 8.300 nan 0.000 0.480 77 N N 0.759 119.332 118.700 -0.212 0.000 2.188 77 N HA -0.191 4.558 4.740 0.016 0.000 0.184 77 N C 2.007 177.573 175.510 0.093 0.000 1.018 77 N CA 0.914 53.977 53.050 0.022 0.000 0.858 77 N CB -0.056 38.481 38.487 0.083 0.000 0.989 77 N HN 0.278 nan 8.380 nan 0.000 0.426 78 K N -0.132 120.304 120.400 0.060 0.000 2.097 78 K HA -0.186 4.144 4.320 0.016 0.000 0.206 78 K C 2.074 178.757 176.600 0.137 0.000 1.049 78 K CA 1.242 57.569 56.287 0.067 0.000 0.933 78 K CB -0.253 32.259 32.500 0.019 0.000 0.717 78 K HN 0.339 nan 8.250 nan 0.000 0.442 79 H N 0.192 119.297 119.070 0.058 0.000 2.321 79 H HA -0.099 4.467 4.556 0.016 0.000 0.300 79 H C 2.161 177.589 175.328 0.166 0.000 1.087 79 H CA 1.692 57.797 56.048 0.095 0.000 1.319 79 H CB 0.006 29.817 29.762 0.082 0.000 1.379 79 H HN 0.373 nan 8.280 nan 0.000 0.501 80 I N -1.084 119.641 120.570 0.259 0.000 2.676 80 I HA -0.073 4.107 4.170 0.016 0.000 0.259 80 I C 1.458 177.707 176.117 0.220 0.000 1.194 80 I CA 0.996 62.431 61.300 0.225 0.000 1.473 80 I CB -0.009 38.111 38.000 0.201 0.000 1.096 80 I HN 0.066 nan 8.210 nan 0.000 0.443 81 E N 1.738 122.042 120.200 0.173 0.000 2.274 81 E HA -0.122 4.237 4.350 0.016 0.000 0.194 81 E C 1.865 178.507 176.600 0.070 0.000 0.996 81 E CA 0.638 57.106 56.400 0.114 0.000 0.840 81 E CB -0.238 29.513 29.700 0.085 0.000 0.772 81 E HN 0.576 nan 8.360 nan 0.000 0.491 82 K N -0.188 120.249 120.400 0.062 0.000 2.283 82 K HA -0.117 4.213 4.320 0.016 0.000 0.202 82 K C 0.756 177.191 176.600 -0.275 0.000 1.048 82 K CA 0.767 56.995 56.287 -0.099 0.000 0.948 82 K CB 0.067 32.502 32.500 -0.109 0.000 0.742 82 K HN 0.152 nan 8.250 nan 0.000 0.458 83 Y N 0.771 121.092 120.300 0.036 0.000 2.485 83 Y HA 0.108 4.669 4.550 0.017 0.000 0.260 83 Y C -0.256 175.659 175.900 0.027 0.000 1.173 83 Y CA -0.062 58.047 58.100 0.015 0.000 1.252 83 Y CB 0.443 38.895 38.460 -0.013 0.000 1.123 83 Y HN 0.092 nan 8.280 nan 0.000 0.524 84 E N -0.509 119.757 120.200 0.109 0.000 2.360 84 E HA -0.184 4.176 4.350 0.016 0.000 0.238 84 E C -0.733 175.932 176.600 0.109 0.000 1.186 84 E CA 0.100 56.554 56.400 0.089 0.000 0.719 84 E CB -1.609 28.130 29.700 0.064 0.000 1.236 84 E HN 0.040 nan 8.360 nan 0.000 0.386 85 V N 1.838 121.824 119.914 0.121 0.000 2.508 85 V HA 0.173 4.303 4.120 0.016 0.000 0.281 85 V C -1.171 174.962 176.094 0.066 0.000 1.041 85 V CA -0.989 61.369 62.300 0.097 0.000 1.016 85 V CB 0.597 32.469 31.823 0.083 0.000 0.984 85 V HN 0.115 nan 8.190 nan 0.000 0.478 86 P HA 0.258 nan 4.420 nan 0.000 0.276 86 P C -0.967 176.306 177.300 -0.046 0.000 1.230 86 P CA -0.097 63.016 63.100 0.021 0.000 0.776 86 P CB 1.425 33.154 31.700 0.049 0.000 0.888 87 V N 4.834 124.723 119.914 -0.042 0.000 2.531 87 V HA 0.343 4.473 4.120 0.016 0.000 0.301 87 V C 0.218 176.262 176.094 -0.082 0.000 1.034 87 V CA -0.602 61.654 62.300 -0.073 0.000 0.865 87 V CB 1.741 33.549 31.823 -0.024 0.000 0.995 87 V HN 0.397 nan 8.190 nan 0.000 0.424 88 L N 5.586 126.728 121.223 -0.134 0.000 2.313 88 L HA 0.559 4.909 4.340 0.016 0.000 0.283 88 L C -0.536 176.283 176.870 -0.085 0.000 1.013 88 L CA -0.541 54.234 54.840 -0.108 0.000 0.816 88 L CB 1.773 43.728 42.059 -0.173 0.000 1.236 88 L HN 0.442 nan 8.230 nan 0.000 0.419 89 L N 3.881 125.077 121.223 -0.045 0.000 2.312 89 L HA 0.436 4.786 4.340 0.016 0.000 0.287 89 L C -0.653 176.202 176.870 -0.025 0.000 1.091 89 L CA 0.153 54.971 54.840 -0.037 0.000 0.846 89 L CB 0.332 42.379 42.059 -0.019 0.000 1.219 89 L HN 0.586 nan 8.230 nan 0.000 0.439 90 D N 2.540 122.920 120.400 -0.034 0.000 2.710 90 D HA 0.435 5.084 4.640 0.016 0.000 0.276 90 D C -1.285 175.001 176.300 -0.024 0.000 1.267 90 D CA -0.482 53.511 54.000 -0.013 0.000 0.772 90 D CB 1.844 42.652 40.800 0.013 0.000 1.299 90 D HN 0.042 nan 8.370 nan 0.000 0.421 91 I N 1.052 121.619 120.570 -0.005 0.000 2.353 91 I HA 0.297 4.476 4.170 0.016 0.000 0.293 91 I C 0.081 176.212 176.117 0.024 0.000 0.992 91 I CA -0.681 60.613 61.300 -0.010 0.000 1.268 91 I CB 1.591 39.590 38.000 -0.002 0.000 1.387 91 I HN 0.124 nan 8.210 nan 0.000 0.478 92 V N 7.272 127.199 119.914 0.022 0.000 2.432 92 V HA 0.151 4.280 4.120 0.016 0.000 0.271 92 V C 1.082 177.283 176.094 0.178 0.000 1.046 92 V CA -0.070 62.285 62.300 0.092 0.000 0.945 92 V CB 0.625 32.501 31.823 0.089 0.000 0.992 92 V HN 0.803 nan 8.190 nan 0.000 0.471 93 E N 3.110 123.403 120.200 0.155 0.000 2.216 93 E HA 0.096 4.456 4.350 0.016 0.000 0.192 93 E C 0.387 177.065 176.600 0.130 0.000 0.973 93 E CA 0.348 56.839 56.400 0.151 0.000 0.851 93 E CB 0.535 30.288 29.700 0.088 0.000 0.804 93 E HN 0.469 nan 8.360 nan 0.000 0.477 94 K N 0.196 120.656 120.400 0.099 0.000 2.575 94 K HA 0.429 4.759 4.320 0.016 0.000 0.279 94 K C -1.998 174.620 176.600 0.030 0.000 0.969 94 K CA -0.361 55.930 56.287 0.005 0.000 0.868 94 K CB 1.651 34.148 32.500 -0.005 0.000 1.457 94 K HN -0.129 nan 8.250 nan 0.000 0.426 95 I N 2.514 123.065 120.570 -0.031 0.000 2.448 95 I HA 0.279 4.458 4.170 0.016 0.000 0.281 95 I C -0.649 175.503 176.117 0.059 0.000 1.027 95 I CA -0.643 60.674 61.300 0.030 0.000 1.111 95 I CB 1.783 39.771 38.000 -0.019 0.000 1.236 95 I HN 0.556 nan 8.210 nan 0.000 0.452 96 E N 6.322 126.591 120.200 0.116 0.000 2.216 96 E HA 0.200 4.559 4.350 0.016 0.000 0.279 96 E C -0.707 175.997 176.600 0.172 0.000 0.997 96 E CA -0.631 55.832 56.400 0.105 0.000 0.817 96 E CB 1.274 31.013 29.700 0.065 0.000 1.096 96 E HN 0.424 nan 8.360 nan 0.000 0.393 97 N N 4.066 122.829 118.700 0.106 0.000 2.558 97 N HA 0.055 4.804 4.740 0.016 0.000 0.233 97 N C -0.051 175.412 175.510 -0.078 0.000 1.038 97 N CA -0.093 52.953 53.050 -0.007 0.000 0.934 97 N CB 0.527 39.020 38.487 0.010 0.000 1.175 97 N HN 0.526 nan 8.380 nan 0.000 0.512 98 R N 2.580 123.016 120.500 -0.106 0.000 2.535 98 R HA 0.079 4.429 4.340 0.016 0.000 0.233 98 R C 1.162 177.394 176.300 -0.112 0.000 1.202 98 R CA 0.763 56.817 56.100 -0.078 0.000 1.205 98 R CB -0.656 29.616 30.300 -0.046 0.000 1.153 98 R HN 0.757 nan 8.270 nan 0.000 0.512 99 G N 0.942 109.650 108.800 -0.153 0.000 4.300 99 G HA2 -0.454 3.516 3.960 0.016 0.000 0.222 99 G HA3 -0.454 3.516 3.960 0.016 0.000 0.222 99 G C 0.846 175.648 174.900 -0.164 0.000 1.344 99 G CA 0.617 45.634 45.100 -0.138 0.000 1.014 99 G HN 0.522 nan 8.290 nan 0.000 0.641 100 D N 2.426 122.750 120.400 -0.127 0.000 2.234 100 D HA 0.133 4.783 4.640 0.016 0.000 0.205 100 D C 1.242 177.462 176.300 -0.132 0.000 0.962 100 D CA 1.597 55.536 54.000 -0.103 0.000 0.855 100 D CB 0.237 41.001 40.800 -0.060 0.000 0.951 100 D HN 0.827 nan 8.370 nan 0.000 0.500 101 E N -1.993 118.087 120.200 -0.200 0.000 2.449 101 E HA 0.339 4.699 4.350 0.016 0.000 0.278 101 E C -1.230 175.159 176.600 -0.351 0.000 1.059 101 E CA -0.871 55.404 56.400 -0.208 0.000 0.854 101 E CB 0.580 30.276 29.700 -0.007 0.000 1.465 101 E HN -0.212 nan 8.360 nan 0.000 0.462 102 F N 0.145 120.145 119.950 0.084 0.000 2.470 102 F HA 0.554 5.089 4.527 0.013 0.000 0.329 102 F C -0.319 175.532 175.800 0.085 0.000 1.072 102 F CA -0.899 57.142 58.000 0.068 0.000 0.989 102 F CB 2.155 41.194 39.000 0.065 0.000 1.193 102 F HN 0.177 nan 8.300 nan 0.000 0.481 103 V N 3.295 123.370 119.914 0.269 0.000 2.407 103 V HA 0.394 4.524 4.120 0.016 0.000 0.291 103 V C -0.758 175.449 176.094 0.188 0.000 1.018 103 V CA -0.816 61.600 62.300 0.193 0.000 0.842 103 V CB 1.669 33.561 31.823 0.114 0.000 0.996 103 V HN 0.493 nan 8.190 nan 0.000 0.426 104 V N 5.934 125.971 119.914 0.204 0.000 2.333 104 V HA 0.380 4.509 4.120 0.016 0.000 0.274 104 V C 0.203 176.415 176.094 0.196 0.000 1.028 104 V CA -0.775 61.632 62.300 0.179 0.000 0.851 104 V CB 1.224 33.145 31.823 0.163 0.000 1.000 104 V HN 0.766 nan 8.190 nan 0.000 0.456 105 K N 3.571 124.057 120.400 0.142 0.000 2.211 105 K HA 0.538 4.867 4.320 0.016 0.000 0.275 105 K C 0.304 176.982 176.600 0.130 0.000 1.024 105 K CA -0.379 55.980 56.287 0.119 0.000 0.887 105 K CB 1.684 34.228 32.500 0.074 0.000 1.084 105 K HN 0.812 nan 8.250 nan 0.000 0.463 106 T N -1.456 113.186 114.554 0.147 0.000 2.948 106 T HA 0.230 4.589 4.350 0.016 0.000 0.285 106 T C 1.105 175.859 174.700 0.090 0.000 1.019 106 T CA -0.864 61.313 62.100 0.129 0.000 1.013 106 T CB 1.935 70.908 68.868 0.174 0.000 1.117 106 T HN 0.559 nan 8.240 nan 0.000 0.533 107 K N -0.044 120.399 120.400 0.071 0.000 2.031 107 K HA -0.015 4.315 4.320 0.016 0.000 0.205 107 K C 1.899 178.528 176.600 0.049 0.000 1.049 107 K CA 1.013 57.331 56.287 0.052 0.000 0.939 107 K CB 0.041 32.565 32.500 0.040 0.000 0.717 107 K HN 0.578 nan 8.250 nan 0.000 0.438 108 R N -0.723 119.811 120.500 0.057 0.000 2.316 108 R HA 0.149 4.499 4.340 0.016 0.000 0.201 108 R C 1.214 177.557 176.300 0.073 0.000 0.888 108 R CA 0.123 56.255 56.100 0.053 0.000 1.041 108 R CB 0.422 30.748 30.300 0.043 0.000 1.115 108 R HN -0.103 nan 8.270 nan 0.000 0.559 109 K N 0.742 121.213 120.400 0.118 0.000 2.417 109 K HA 0.329 4.658 4.320 0.016 0.000 0.196 109 K C 0.613 177.301 176.600 0.147 0.000 1.023 109 K CA 0.659 57.054 56.287 0.181 0.000 1.122 109 K CB 0.382 33.050 32.500 0.280 0.000 0.850 109 K HN 0.323 nan 8.250 nan 0.000 0.521 110 G N 2.400 111.233 108.800 0.055 0.000 2.615 110 G HA2 -0.259 3.710 3.960 0.016 0.000 0.218 110 G HA3 -0.259 3.710 3.960 0.016 0.000 0.218 110 G C -0.945 173.865 174.900 -0.150 0.000 1.339 110 G CA -0.246 44.802 45.100 -0.086 0.000 0.884 110 G HN 0.334 nan 8.290 nan 0.000 0.559 111 E N -1.080 118.915 120.200 -0.341 0.000 2.244 111 E HA 0.786 5.146 4.350 0.016 0.000 0.266 111 E C -1.198 175.053 176.600 -0.582 0.000 0.914 111 E CA -1.058 55.191 56.400 -0.252 0.000 0.794 111 E CB 1.811 31.469 29.700 -0.070 0.000 1.210 111 E HN 0.503 nan 8.360 nan 0.000 0.414 112 F N 0.154 120.164 119.950 0.100 0.000 2.588 112 F HA 0.480 5.016 4.527 0.015 0.000 0.314 112 F C -0.030 175.878 175.800 0.181 0.000 1.069 112 F CA -1.068 57.030 58.000 0.163 0.000 0.931 112 F CB 2.166 41.250 39.000 0.141 0.000 1.260 112 F HN 0.268 nan 8.300 nan 0.000 0.465 113 K N 1.209 121.858 120.400 0.415 0.000 2.156 113 K HA 0.947 5.277 4.320 0.016 0.000 0.250 113 K C -1.087 175.743 176.600 0.384 0.000 0.955 113 K CA -0.986 55.491 56.287 0.317 0.000 0.855 113 K CB 2.164 34.789 32.500 0.209 0.000 1.101 113 K HN 0.746 nan 8.250 nan 0.000 0.434 114 A N 1.053 124.078 122.820 0.341 0.000 2.589 114 A HA 0.264 4.593 4.320 0.016 0.000 0.296 114 A C -0.652 177.163 177.584 0.384 0.000 1.062 114 A CA -0.690 51.564 52.037 0.362 0.000 0.686 114 A CB 1.151 20.347 19.000 0.326 0.000 1.282 114 A HN 0.735 nan 8.150 nan 0.000 0.404 115 D N 0.534 121.140 120.400 0.344 0.000 2.234 115 D HA 0.062 4.712 4.640 0.016 0.000 0.205 115 D C 0.851 177.485 176.300 0.557 0.000 0.962 115 D CA 2.041 56.265 54.000 0.374 0.000 0.855 115 D CB 0.312 41.282 40.800 0.282 0.000 0.951 115 D HN 0.724 nan 8.370 nan 0.000 0.500 116 S N -0.999 114.968 115.700 0.444 0.000 2.607 116 S HA 0.636 5.116 4.470 0.016 0.000 0.273 116 S C -0.867 173.796 174.600 0.105 0.000 1.148 116 S CA -0.850 57.543 58.200 0.322 0.000 0.833 116 S CB 2.731 66.162 63.200 0.386 0.000 1.130 116 S HN -0.182 nan 8.310 nan 0.000 0.470 117 V N 1.476 121.329 119.914 -0.101 0.000 2.709 117 V HA 0.569 4.699 4.120 0.016 0.000 0.308 117 V C -1.026 175.067 176.094 -0.003 0.000 1.062 117 V CA -0.655 61.563 62.300 -0.138 0.000 0.901 117 V CB 1.730 33.315 31.823 -0.396 0.000 1.003 117 V HN 0.926 nan 8.190 nan 0.000 0.425 118 I N 5.046 125.631 120.570 0.025 0.000 2.418 118 I HA 0.448 4.627 4.170 0.016 0.000 0.287 118 I C -0.756 175.358 176.117 -0.006 0.000 1.008 118 I CA -0.445 60.894 61.300 0.065 0.000 1.104 118 I CB 1.712 39.748 38.000 0.061 0.000 1.264 118 I HN 0.328 nan 8.210 nan 0.000 0.438 119 L N 5.967 127.186 121.223 -0.006 0.000 2.264 119 L HA 0.544 4.893 4.340 0.016 0.000 0.289 119 L C 0.778 177.623 176.870 -0.041 0.000 1.044 119 L CA -0.223 54.599 54.840 -0.031 0.000 0.807 119 L CB 1.177 43.233 42.059 -0.006 0.000 1.192 119 L HN 0.793 nan 8.230 nan 0.000 0.425 120 G N 3.591 112.345 108.800 -0.077 0.000 4.951 120 G HA2 0.281 4.250 3.960 0.016 0.000 0.282 120 G HA3 0.281 4.250 3.960 0.016 0.000 0.282 120 G C 0.747 175.582 174.900 -0.109 0.000 1.301 120 G CA -0.239 44.816 45.100 -0.076 0.000 0.975 120 G HN 0.768 nan 8.290 nan 0.000 0.589 121 I N -1.807 118.682 120.570 -0.135 0.000 3.564 121 I HA 0.359 4.538 4.170 0.016 0.000 0.294 121 I C 1.308 177.340 176.117 -0.140 0.000 1.289 121 I CA 0.199 61.386 61.300 -0.189 0.000 1.325 121 I CB -0.395 37.406 38.000 -0.331 0.000 1.039 121 I HN 0.301 nan 8.210 nan 0.000 0.474 122 G N 1.941 110.688 108.800 -0.088 0.000 2.591 122 G HA2 -0.208 3.761 3.960 0.016 0.000 0.278 122 G HA3 -0.208 3.761 3.960 0.016 0.000 0.278 122 G C -0.134 174.728 174.900 -0.064 0.000 1.293 122 G CA 0.798 45.861 45.100 -0.062 0.000 0.930 122 G HN 1.026 nan 8.290 nan 0.000 0.562 123 V N -3.953 115.934 119.914 -0.045 0.000 3.160 123 V HA 0.874 5.003 4.120 0.016 0.000 0.310 123 V C -0.277 175.840 176.094 0.038 0.000 1.181 123 V CA -1.394 60.894 62.300 -0.020 0.000 1.047 123 V CB 2.101 33.934 31.823 0.017 0.000 1.068 123 V HN 0.860 nan 8.190 nan 0.000 0.441 124 K N 2.049 122.486 120.400 0.061 0.000 2.227 124 K HA 0.384 4.713 4.320 0.016 0.000 0.280 124 K C -0.153 176.536 176.600 0.147 0.000 1.041 124 K CA -0.428 55.895 56.287 0.059 0.000 0.905 124 K CB 1.660 34.164 32.500 0.007 0.000 1.068 124 K HN 0.831 nan 8.250 nan 0.000 0.470 125 R N 3.380 123.938 120.500 0.098 0.000 2.421 125 R HA 0.024 4.374 4.340 0.016 0.000 0.305 125 R C -0.090 176.123 176.300 -0.146 0.000 1.039 125 R CA -0.111 55.975 56.100 -0.023 0.000 1.003 125 R CB 0.440 30.609 30.300 -0.219 0.000 0.959 125 R HN 0.498 nan 8.270 nan 0.000 0.427 126 R N 3.641 124.006 120.500 -0.225 0.000 2.590 126 R HA 0.048 4.398 4.340 0.016 0.000 0.274 126 R C -0.512 175.742 176.300 -0.077 0.000 1.061 126 R CA 0.288 56.310 56.100 -0.131 0.000 1.081 126 R CB 0.620 30.833 30.300 -0.146 0.000 0.984 126 R HN 0.570 nan 8.270 nan 0.000 0.448 127 K N 3.743 124.126 120.400 -0.027 0.000 2.164 127 K HA 0.137 4.466 4.320 0.016 0.000 0.258 127 K C 0.371 176.992 176.600 0.035 0.000 0.951 127 K CA -0.794 55.507 56.287 0.024 0.000 0.844 127 K CB 1.602 34.108 32.500 0.009 0.000 1.099 127 K HN 0.310 nan 8.250 nan 0.000 0.435 128 L N 1.846 123.108 121.223 0.065 0.000 2.072 128 L HA 0.059 4.408 4.340 0.016 0.000 0.205 128 L C 0.955 177.841 176.870 0.025 0.000 1.079 128 L CA 2.038 56.901 54.840 0.038 0.000 0.752 128 L CB -0.599 41.483 42.059 0.038 0.000 0.906 128 L HN 1.103 nan 8.230 nan 0.000 0.436 129 G N -0.149 108.671 108.800 0.033 0.000 2.256 129 G HA2 -0.157 3.813 3.960 0.016 0.000 0.272 129 G HA3 -0.157 3.813 3.960 0.016 0.000 0.272 129 G C 0.086 174.996 174.900 0.017 0.000 1.076 129 G CA 0.372 45.484 45.100 0.021 0.000 0.882 129 G HN 0.756 nan 8.290 nan 0.000 0.497 130 V N -3.217 116.711 119.914 0.024 0.000 2.815 130 V HA 0.925 5.054 4.120 0.016 0.000 0.314 130 V C -2.102 174.009 176.094 0.028 0.000 1.064 130 V CA -3.113 59.199 62.300 0.020 0.000 0.952 130 V CB 2.057 33.890 31.823 0.016 0.000 1.020 130 V HN 0.051 nan 8.190 nan 0.000 0.439 131 P HA 0.387 nan 4.420 nan 0.000 0.264 131 P C 0.962 178.299 177.300 0.061 0.000 1.193 131 P CA 1.740 64.858 63.100 0.031 0.000 0.763 131 P CB 0.815 32.531 31.700 0.026 0.000 0.810 132 G N 2.604 111.439 108.800 0.058 0.000 2.279 132 G HA2 -0.302 3.667 3.960 0.016 0.000 0.223 132 G HA3 -0.302 3.667 3.960 0.016 0.000 0.223 132 G C 1.233 176.210 174.900 0.128 0.000 1.015 132 G CA 0.375 45.554 45.100 0.132 0.000 0.621 132 G HN 0.539 nan 8.290 nan 0.000 0.506 133 E N 0.456 120.707 120.200 0.086 0.000 2.130 133 E HA -0.200 4.160 4.350 0.016 0.000 0.196 133 E C 2.313 178.963 176.600 0.082 0.000 0.998 133 E CA 1.988 58.439 56.400 0.086 0.000 0.806 133 E CB -0.129 29.620 29.700 0.081 0.000 0.738 133 E HN 0.742 nan 8.360 nan 0.000 0.459 134 Q N -0.296 119.524 119.800 0.034 0.000 2.123 134 Q HA -0.116 4.233 4.340 0.016 0.000 0.196 134 Q C 2.135 178.103 176.000 -0.053 0.000 0.958 134 Q CA 1.047 56.854 55.803 0.006 0.000 0.841 134 Q CB -0.031 28.698 28.738 -0.016 0.000 0.915 134 Q HN 0.340 nan 8.270 nan 0.000 0.455 135 E N 0.241 120.356 120.200 -0.141 0.000 2.160 135 E HA -0.169 4.190 4.350 0.016 0.000 0.195 135 E C 0.228 176.517 176.600 -0.519 0.000 0.991 135 E CA 0.855 57.032 56.400 -0.372 0.000 0.810 135 E CB 0.166 29.532 29.700 -0.556 0.000 0.742 135 E HN 0.240 nan 8.360 nan 0.000 0.466 136 F N 0.361 120.311 119.950 0.001 0.000 2.772 136 F HA 0.412 4.948 4.527 0.016 0.000 0.302 136 F C 0.280 176.077 175.800 -0.006 0.000 1.136 136 F CA -0.379 57.619 58.000 -0.004 0.000 1.322 136 F CB 0.470 39.463 39.000 -0.012 0.000 0.967 136 F HN -0.034 nan 8.300 nan 0.000 0.513 137 A N -0.094 122.794 122.820 0.114 0.000 2.440 137 A HA 0.469 4.799 4.320 0.016 0.000 0.251 137 A C 1.612 179.244 177.584 0.080 0.000 1.089 137 A CA 0.573 52.667 52.037 0.096 0.000 0.779 137 A CB -0.352 18.701 19.000 0.087 0.000 1.022 137 A HN 0.986 nan 8.150 nan 0.000 0.492 138 G N 1.820 110.661 108.800 0.070 0.000 2.205 138 G HA2 -0.314 3.656 3.960 0.016 0.000 0.269 138 G HA3 -0.314 3.656 3.960 0.016 0.000 0.269 138 G C 0.616 175.559 174.900 0.072 0.000 0.977 138 G CA 1.047 46.181 45.100 0.056 0.000 0.652 138 G HN 0.910 nan 8.290 nan 0.000 0.539 139 R N -0.873 119.696 120.500 0.114 0.000 2.727 139 R HA 0.478 4.828 4.340 0.016 0.000 0.410 139 R C 1.399 177.795 176.300 0.159 0.000 1.101 139 R CA 0.432 56.626 56.100 0.157 0.000 1.045 139 R CB 0.627 31.072 30.300 0.242 0.000 1.380 139 R HN 1.027 nan 8.270 nan 0.000 0.587 140 G N 0.525 109.397 108.800 0.119 0.000 2.367 140 G HA2 -0.154 3.815 3.960 0.016 0.000 0.181 140 G HA3 -0.154 3.815 3.960 0.016 0.000 0.181 140 G C 0.029 174.901 174.900 -0.047 0.000 1.000 140 G CA -0.716 44.447 45.100 0.106 0.000 0.693 140 G HN 0.173 nan 8.290 nan 0.000 0.480 141 I N 1.530 122.056 120.570 -0.074 0.000 2.460 141 I HA 0.688 4.867 4.170 0.016 0.000 0.298 141 I C 0.057 175.965 176.117 -0.348 0.000 0.989 141 I CA -0.757 60.399 61.300 -0.239 0.000 1.173 141 I CB 1.996 39.923 38.000 -0.122 0.000 1.338 141 I HN 0.141 nan 8.210 nan 0.000 0.456 142 S N 3.666 118.981 115.700 -0.642 0.000 2.564 142 S HA 0.494 4.973 4.470 0.016 0.000 0.274 142 S C -0.768 173.509 174.600 -0.539 0.000 1.124 142 S CA -0.371 57.498 58.200 -0.553 0.000 0.869 142 S CB 1.059 63.745 63.200 -0.856 0.000 1.105 142 S HN 0.473 nan 8.310 nan 0.000 0.472 143 Y N 1.148 121.411 120.300 -0.061 0.000 2.612 143 Y HA 0.418 4.978 4.550 0.016 0.000 0.250 143 Y C 0.559 176.551 175.900 0.154 0.000 1.175 143 Y CA -0.443 57.685 58.100 0.048 0.000 1.205 143 Y CB 1.054 39.560 38.460 0.076 0.000 1.201 143 Y HN 0.631 nan 8.280 nan 0.000 0.532 144 C N -0.233 119.223 119.300 0.260 0.000 2.781 144 C HA 0.420 4.889 4.460 0.016 0.000 0.348 144 C C 1.260 176.456 174.990 0.343 0.000 1.051 144 C CA -0.322 58.864 59.018 0.280 0.000 1.347 144 C CB -0.351 27.516 27.740 0.212 0.000 1.846 144 C HN 0.427 nan 8.230 nan 0.000 0.473 145 S N 2.422 118.328 115.700 0.343 0.000 2.368 145 S HA -0.166 4.313 4.470 0.016 0.000 0.225 145 S C 2.056 176.732 174.600 0.128 0.000 1.030 145 S CA 1.916 60.241 58.200 0.208 0.000 0.999 145 S CB -0.163 63.035 63.200 -0.002 0.000 0.844 145 S HN 1.264 nan 8.310 nan 0.000 0.459 146 V N 0.458 120.458 119.914 0.143 0.000 2.407 146 V HA -0.201 3.929 4.120 0.016 0.000 0.248 146 V C 2.108 178.271 176.094 0.116 0.000 1.055 146 V CA 1.796 64.174 62.300 0.130 0.000 1.049 146 V CB -1.668 30.258 31.823 0.173 0.000 0.662 146 V HN 0.591 nan 8.190 nan 0.000 0.455 147 C N 1.044 120.423 119.300 0.131 0.000 2.462 147 C HA -0.033 4.436 4.460 0.016 0.000 0.278 147 C C 2.342 177.409 174.990 0.129 0.000 1.253 147 C CA 1.111 60.197 59.018 0.113 0.000 1.713 147 C CB -1.172 26.634 27.740 0.110 0.000 2.049 147 C HN 0.638 nan 8.230 nan 0.000 0.477 148 D N 0.581 121.118 120.400 0.228 0.000 2.379 148 D HA 0.180 4.830 4.640 0.016 0.000 0.208 148 D C 2.061 178.569 176.300 0.346 0.000 1.065 148 D CA 0.763 54.948 54.000 0.308 0.000 0.848 148 D CB -0.296 40.740 40.800 0.395 0.000 0.949 148 D HN 0.429 nan 8.370 nan 0.000 0.509 149 A N 2.226 125.115 122.820 0.116 0.000 1.927 149 A HA -0.169 4.160 4.320 0.016 0.000 0.220 149 A C -0.254 177.041 177.584 -0.481 0.000 1.185 149 A CA 1.460 53.397 52.037 -0.167 0.000 0.639 149 A CB -1.503 17.347 19.000 -0.250 0.000 0.820 149 A HN 0.176 nan 8.150 nan 0.000 0.451 150 P HA -0.112 nan 4.420 nan 0.000 0.221 150 P C 1.100 178.226 177.300 -0.289 0.000 1.145 150 P CA 0.758 63.352 63.100 -0.843 0.000 0.795 150 P CB -0.149 31.320 31.700 -0.386 0.000 0.775 151 L N -3.077 118.087 121.223 -0.098 0.000 2.465 151 L HA -0.018 4.332 4.340 0.016 0.000 0.224 151 L C 0.766 177.425 176.870 -0.351 0.000 1.145 151 L CA 0.807 55.544 54.840 -0.171 0.000 0.834 151 L CB -0.556 41.404 42.059 -0.164 0.000 0.944 151 L HN -0.051 nan 8.230 nan 0.000 0.451 152 F N -0.122 119.809 119.950 -0.032 0.000 2.908 152 F HA 0.255 4.792 4.527 0.016 0.000 0.328 152 F C 0.921 176.763 175.800 0.070 0.000 1.211 152 F CA -0.804 57.219 58.000 0.039 0.000 1.291 152 F CB 0.022 39.078 39.000 0.094 0.000 0.962 152 F HN -0.174 nan 8.300 nan 0.000 0.505 153 K N 1.345 121.854 120.400 0.182 0.000 2.451 153 K HA -0.001 4.329 4.320 0.016 0.000 0.280 153 K C 0.461 177.145 176.600 0.141 0.000 1.020 153 K CA 0.267 56.697 56.287 0.238 0.000 1.008 153 K CB 0.187 32.827 32.500 0.234 0.000 0.917 153 K HN 0.236 nan 8.250 nan 0.000 0.478 154 N N 2.723 121.497 118.700 0.124 0.000 2.714 154 N HA -0.198 4.552 4.740 0.016 0.000 0.253 154 N C -1.162 174.400 175.510 0.087 0.000 1.024 154 N CA 0.942 54.039 53.050 0.079 0.000 0.726 154 N CB -0.474 38.044 38.487 0.052 0.000 0.908 154 N HN 0.571 nan 8.380 nan 0.000 0.542 155 R N -1.176 119.400 120.500 0.127 0.000 2.885 155 R HA 0.647 4.997 4.340 0.016 0.000 0.260 155 R C -0.352 176.035 176.300 0.145 0.000 1.107 155 R CA -0.781 55.411 56.100 0.155 0.000 0.978 155 R CB 1.048 31.499 30.300 0.253 0.000 1.227 155 R HN -0.077 nan 8.270 nan 0.000 0.473 156 V N 1.732 121.737 119.914 0.152 0.000 2.417 156 V HA 0.552 4.682 4.120 0.016 0.000 0.291 156 V C -0.018 176.162 176.094 0.143 0.000 1.024 156 V CA -0.662 61.705 62.300 0.111 0.000 0.861 156 V CB 1.611 33.504 31.823 0.116 0.000 0.985 156 V HN 0.591 nan 8.190 nan 0.000 0.436 157 V N 1.956 121.924 119.914 0.090 0.000 3.102 157 V HA 1.073 5.202 4.120 0.016 0.000 0.312 157 V C -0.326 175.853 176.094 0.141 0.000 1.135 157 V CA -0.938 61.408 62.300 0.076 0.000 1.022 157 V CB 2.044 33.833 31.823 -0.056 0.000 1.056 157 V HN 1.101 nan 8.190 nan 0.000 0.436 158 A N 1.460 124.368 122.820 0.147 0.000 2.371 158 A HA 0.902 5.231 4.320 0.016 0.000 0.311 158 A C -0.914 176.740 177.584 0.117 0.000 1.068 158 A CA -0.697 51.441 52.037 0.169 0.000 0.744 158 A CB 1.857 20.930 19.000 0.122 0.000 1.239 158 A HN 1.399 nan 8.150 nan 0.000 0.435 159 V N 3.050 123.013 119.914 0.082 0.000 2.495 159 V HA 0.469 4.599 4.120 0.016 0.000 0.298 159 V C -0.469 175.656 176.094 0.052 0.000 1.031 159 V CA -0.228 62.110 62.300 0.063 0.000 0.871 159 V CB 1.462 33.281 31.823 -0.007 0.000 0.988 159 V HN 0.734 nan 8.190 nan 0.000 0.432 160 I N 3.947 124.545 120.570 0.046 0.000 2.389 160 I HA 0.863 5.042 4.170 0.016 0.000 0.288 160 I C 0.544 176.699 176.117 0.063 0.000 0.999 160 I CA 0.051 61.381 61.300 0.049 0.000 1.129 160 I CB 1.662 39.674 38.000 0.020 0.000 1.288 160 I HN 0.890 nan 8.210 nan 0.000 0.444 161 G N 3.429 112.297 108.800 0.114 0.000 2.351 161 G HA2 0.312 4.281 3.960 0.016 0.000 0.353 161 G HA3 0.312 4.281 3.960 0.016 0.000 0.353 161 G C -0.264 174.638 174.900 0.002 0.000 1.358 161 G CA -0.257 44.911 45.100 0.114 0.000 0.995 161 G HN 0.818 nan 8.290 nan 0.000 0.611 162 G N -0.883 107.791 108.800 -0.211 0.000 4.165 162 G HA2 0.676 4.645 3.960 0.016 0.000 0.287 162 G HA3 0.676 4.645 3.960 0.016 0.000 0.287 162 G C 0.593 175.448 174.900 -0.076 0.000 1.019 162 G CA 1.199 46.058 45.100 -0.401 0.000 0.806 162 G HN 1.402 nan 8.290 nan 0.000 0.447 163 G N -0.208 108.564 108.800 -0.048 0.000 2.702 163 G HA2 0.394 4.364 3.960 0.016 0.000 0.254 163 G HA3 0.394 4.364 3.960 0.016 0.000 0.254 163 G C 0.379 175.231 174.900 -0.080 0.000 1.380 163 G CA -0.110 44.971 45.100 -0.032 0.000 1.042 163 G HN -0.075 nan 8.290 nan 0.000 0.557 164 D N -0.270 120.056 120.400 -0.124 0.000 2.097 164 D HA -0.097 4.553 4.640 0.016 0.000 0.195 164 D C 2.736 178.960 176.300 -0.127 0.000 0.989 164 D CA 1.484 55.324 54.000 -0.267 0.000 0.827 164 D CB -0.174 40.433 40.800 -0.322 0.000 0.966 164 D HN 0.211 nan 8.370 nan 0.000 0.456 165 S N 0.425 116.115 115.700 -0.016 0.000 2.370 165 S HA -0.163 4.316 4.470 0.016 0.000 0.226 165 S C 2.081 176.711 174.600 0.051 0.000 1.033 165 S CA 1.264 59.503 58.200 0.064 0.000 1.011 165 S CB -0.161 63.121 63.200 0.137 0.000 0.852 165 S HN 0.372 nan 8.310 nan 0.000 0.457 166 A N 1.314 124.142 122.820 0.014 0.000 1.898 166 A HA 0.026 4.356 4.320 0.016 0.000 0.216 166 A C 2.052 179.607 177.584 -0.048 0.000 1.181 166 A CA 0.966 52.998 52.037 -0.008 0.000 0.620 166 A CB -0.536 18.452 19.000 -0.019 0.000 0.819 166 A HN 0.372 nan 8.150 nan 0.000 0.442 167 L N -0.396 120.788 121.223 -0.065 0.000 2.005 167 L HA -0.142 4.208 4.340 0.016 0.000 0.207 167 L C 2.506 179.427 176.870 0.085 0.000 1.072 167 L CA 2.304 57.112 54.840 -0.053 0.000 0.744 167 L CB -1.440 40.592 42.059 -0.044 0.000 0.895 167 L HN 0.634 nan 8.230 nan 0.000 0.433 168 E N -0.384 119.947 120.200 0.218 0.000 2.160 168 E HA -0.187 4.172 4.350 0.016 0.000 0.195 168 E C 2.088 178.740 176.600 0.087 0.000 0.991 168 E CA 1.128 57.677 56.400 0.249 0.000 0.810 168 E CB -0.074 29.848 29.700 0.369 0.000 0.742 168 E HN 0.492 nan 8.360 nan 0.000 0.466 169 G N 0.760 109.588 108.800 0.048 0.000 2.433 169 G HA2 -0.294 3.675 3.960 0.016 0.000 0.216 169 G HA3 -0.294 3.675 3.960 0.016 0.000 0.216 169 G C 1.668 176.513 174.900 -0.092 0.000 1.186 169 G CA 1.005 46.092 45.100 -0.021 0.000 0.779 169 G HN 0.417 nan 8.290 nan 0.000 0.543 170 A N 0.874 123.644 122.820 -0.083 0.000 1.908 170 A HA -0.107 4.223 4.320 0.016 0.000 0.218 170 A C 2.182 179.725 177.584 -0.069 0.000 1.181 170 A CA 2.404 54.382 52.037 -0.100 0.000 0.627 170 A CB -0.495 18.440 19.000 -0.108 0.000 0.818 170 A HN 0.437 nan 8.150 nan 0.000 0.445 171 E N 0.476 120.651 120.200 -0.042 0.000 2.058 171 E HA -0.179 4.180 4.350 0.016 0.000 0.194 171 E C 1.667 178.251 176.600 -0.027 0.000 0.997 171 E CA 1.923 58.300 56.400 -0.038 0.000 0.801 171 E CB -0.448 29.224 29.700 -0.046 0.000 0.746 171 E HN 0.653 nan 8.360 nan 0.000 0.450 172 I N -0.026 120.541 120.570 -0.005 0.000 2.286 172 I HA -0.204 3.976 4.170 0.016 0.000 0.245 172 I C 2.409 178.584 176.117 0.096 0.000 1.104 172 I CA 0.684 62.017 61.300 0.055 0.000 1.397 172 I CB -0.256 37.790 38.000 0.077 0.000 1.072 172 I HN 0.117 nan 8.210 nan 0.000 0.417 173 L N 0.679 121.883 121.223 -0.031 0.000 2.079 173 L HA -0.220 4.130 4.340 0.016 0.000 0.210 173 L C 2.766 179.641 176.870 0.008 0.000 1.081 173 L CA 1.728 56.528 54.840 -0.068 0.000 0.752 173 L CB -0.647 41.235 42.059 -0.296 0.000 0.896 173 L HN 0.390 nan 8.230 nan 0.000 0.433 174 S N -2.030 113.655 115.700 -0.026 0.000 2.469 174 S HA -0.121 4.358 4.470 0.016 0.000 0.238 174 S C 1.883 176.461 174.600 -0.037 0.000 0.998 174 S CA 1.267 59.448 58.200 -0.031 0.000 0.957 174 S CB -0.188 62.989 63.200 -0.038 0.000 0.764 174 S HN 0.312 nan 8.310 nan 0.000 0.514 175 S N -0.216 115.456 115.700 -0.046 0.000 2.528 175 S HA 0.280 4.759 4.470 0.016 0.000 0.219 175 S C 0.737 175.170 174.600 -0.279 0.000 0.985 175 S CA 0.159 58.254 58.200 -0.176 0.000 0.914 175 S CB -0.199 62.844 63.200 -0.261 0.000 0.776 175 S HN 0.724 nan 8.310 nan 0.000 0.526 176 Y N 0.942 121.228 120.300 -0.022 0.000 2.576 176 Y HA 0.334 4.894 4.550 0.015 0.000 0.282 176 Y C 1.300 177.210 175.900 0.016 0.000 1.139 176 Y CA -0.147 57.956 58.100 0.005 0.000 1.265 176 Y CB -0.236 38.241 38.460 0.029 0.000 1.376 176 Y HN 0.001 nan 8.280 nan 0.000 0.511 177 S N 0.330 116.137 115.700 0.179 0.000 2.592 177 S HA 0.064 4.544 4.470 0.016 0.000 0.271 177 S C 1.116 175.741 174.600 0.041 0.000 1.326 177 S CA 0.081 58.346 58.200 0.109 0.000 1.024 177 S CB 1.394 64.632 63.200 0.064 0.000 0.921 177 S HN 0.267 nan 8.310 nan 0.000 0.527 178 T N 1.702 116.277 114.554 0.035 0.000 2.701 178 T HA -0.018 4.341 4.350 0.016 0.000 0.263 178 T C 0.714 175.390 174.700 -0.040 0.000 1.040 178 T CA 1.173 63.274 62.100 0.002 0.000 1.147 178 T CB -0.070 68.805 68.868 0.011 0.000 0.865 178 T HN 0.491 nan 8.240 nan 0.000 0.426 179 K N 0.550 120.910 120.400 -0.067 0.000 2.464 179 K HA 0.567 4.896 4.320 0.016 0.000 0.253 179 K C -2.085 174.389 176.600 -0.210 0.000 0.933 179 K CA -0.574 55.612 56.287 -0.169 0.000 0.801 179 K CB 2.330 34.679 32.500 -0.252 0.000 1.271 179 K HN -0.141 nan 8.250 nan 0.000 0.430 180 V N 4.626 124.392 119.914 -0.246 0.000 2.409 180 V HA 0.335 4.465 4.120 0.016 0.000 0.290 180 V C -1.408 174.579 176.094 -0.178 0.000 1.017 180 V CA -0.802 61.390 62.300 -0.180 0.000 0.841 180 V CB 0.983 32.744 31.823 -0.102 0.000 1.003 180 V HN 0.644 nan 8.190 nan 0.000 0.426 181 Y N 4.809 125.116 120.300 0.011 0.000 2.350 181 Y HA 0.530 5.089 4.550 0.016 0.000 0.340 181 Y C 0.023 175.919 175.900 -0.007 0.000 1.006 181 Y CA -0.729 57.387 58.100 0.025 0.000 1.166 181 Y CB 1.354 39.830 38.460 0.027 0.000 1.168 181 Y HN 0.510 nan 8.280 nan 0.000 0.502 182 L N 6.112 127.404 121.223 0.116 0.000 2.272 182 L HA 0.482 4.831 4.340 0.016 0.000 0.284 182 L C -0.879 176.028 176.870 0.062 0.000 1.045 182 L CA -0.398 54.428 54.840 -0.023 0.000 0.842 182 L CB -0.242 41.609 42.059 -0.347 0.000 1.224 182 L HN 0.493 nan 8.230 nan 0.000 0.430 183 I N 5.066 125.689 120.570 0.088 0.000 2.304 183 I HA 0.261 4.441 4.170 0.016 0.000 0.291 183 I C -0.781 175.412 176.117 0.127 0.000 1.018 183 I CA -0.506 60.845 61.300 0.085 0.000 1.260 183 I CB 0.677 38.701 38.000 0.040 0.000 1.390 183 I HN 0.600 nan 8.210 nan 0.000 0.475 184 H N 5.979 125.028 119.070 -0.034 0.000 2.689 184 H HA 0.337 4.903 4.556 0.016 0.000 0.346 184 H C 0.784 176.039 175.328 -0.122 0.000 1.037 184 H CA -1.134 54.859 56.048 -0.091 0.000 1.234 184 H CB 1.298 30.933 29.762 -0.211 0.000 1.572 184 H HN 0.577 nan 8.280 nan 0.000 0.524 185 R N 2.667 122.873 120.500 -0.490 0.000 2.105 185 R HA -0.057 4.293 4.340 0.016 0.000 0.239 185 R C 0.404 176.399 176.300 -0.508 0.000 1.135 185 R CA 0.695 56.551 56.100 -0.407 0.000 0.967 185 R CB -0.031 30.110 30.300 -0.265 0.000 0.861 185 R HN 0.228 nan 8.270 nan 0.000 0.442 186 R N 0.917 120.855 120.500 -0.936 0.000 2.828 186 R HA -0.003 4.346 4.340 0.016 0.000 0.270 186 R C 0.852 176.943 176.300 -0.349 0.000 1.244 186 R CA 0.705 56.491 56.100 -0.525 0.000 1.143 186 R CB 0.141 30.225 30.300 -0.360 0.000 1.128 186 R HN 0.284 nan 8.270 nan 0.000 0.587 187 D N -1.890 118.399 120.400 -0.185 0.000 2.338 187 D HA 0.009 4.658 4.640 0.016 0.000 0.208 187 D C -0.175 176.065 176.300 -0.101 0.000 0.997 187 D CA 0.558 54.491 54.000 -0.110 0.000 0.880 187 D CB 0.361 41.127 40.800 -0.055 0.000 0.980 187 D HN 0.539 nan 8.370 nan 0.000 0.509 188 T N -3.595 110.899 114.554 -0.101 0.000 2.773 188 T HA 0.601 4.960 4.350 0.016 0.000 0.278 188 T C -0.411 174.185 174.700 -0.173 0.000 1.011 188 T CA -0.926 61.133 62.100 -0.068 0.000 1.014 188 T CB 1.012 69.916 68.868 0.060 0.000 1.293 188 T HN -0.080 nan 8.240 nan 0.000 0.554 189 F N 0.570 120.596 119.950 0.127 0.000 2.523 189 F HA 0.601 5.137 4.527 0.016 0.000 0.329 189 F C 1.504 177.313 175.800 0.016 0.000 1.061 189 F CA -1.117 56.886 58.000 0.005 0.000 0.967 189 F CB 2.073 41.050 39.000 -0.037 0.000 1.218 189 F HN 0.800 nan 8.300 nan 0.000 0.480 190 K N 0.567 121.074 120.400 0.177 0.000 2.374 190 K HA 0.585 4.914 4.320 0.016 0.000 0.202 190 K C -0.044 176.594 176.600 0.063 0.000 1.040 190 K CA -0.062 56.287 56.287 0.105 0.000 1.085 190 K CB 0.477 33.024 32.500 0.077 0.000 0.873 190 K HN 0.557 nan 8.250 nan 0.000 0.539 191 A N 1.937 124.794 122.820 0.061 0.000 2.407 191 A HA 0.142 4.472 4.320 0.016 0.000 0.248 191 A C -0.282 177.299 177.584 -0.005 0.000 1.082 191 A CA -0.332 51.684 52.037 -0.036 0.000 0.785 191 A CB 0.133 19.081 19.000 -0.087 0.000 1.020 191 A HN 0.460 nan 8.150 nan 0.000 0.489 192 Q N 1.511 121.274 119.800 -0.062 0.000 2.431 192 Q HA -0.090 4.260 4.340 0.016 0.000 0.349 192 Q C -1.521 174.540 176.000 0.101 0.000 1.119 192 Q CA -0.306 55.514 55.803 0.027 0.000 1.065 192 Q CB -0.015 28.755 28.738 0.053 0.000 1.149 192 Q HN 0.495 nan 8.270 nan 0.000 0.403 193 P HA -0.217 nan 4.420 nan 0.000 0.216 193 P C 1.089 178.445 177.300 0.094 0.000 1.150 193 P CA 0.980 64.134 63.100 0.091 0.000 0.843 193 P CB 0.090 31.833 31.700 0.072 0.000 0.787 194 I N -2.082 118.554 120.570 0.111 0.000 2.226 194 I HA -0.249 3.930 4.170 0.016 0.000 0.245 194 I C 1.977 178.141 176.117 0.079 0.000 1.100 194 I CA 1.619 62.969 61.300 0.084 0.000 1.374 194 I CB -0.845 37.205 38.000 0.083 0.000 1.057 194 I HN -0.126 nan 8.210 nan 0.000 0.413 195 Y N 0.292 120.577 120.300 -0.025 0.000 2.114 195 Y HA -0.207 4.352 4.550 0.015 0.000 0.284 195 Y C 2.628 178.491 175.900 -0.061 0.000 1.143 195 Y CA 2.304 60.377 58.100 -0.045 0.000 1.135 195 Y CB -1.032 37.396 38.460 -0.054 0.000 0.980 195 Y HN 0.012 nan 8.280 nan 0.000 0.499 196 V N -0.067 119.908 119.914 0.102 0.000 2.568 196 V HA -0.250 3.879 4.120 0.016 0.000 0.253 196 V C 2.158 178.277 176.094 0.041 0.000 1.072 196 V CA 1.783 64.087 62.300 0.007 0.000 1.084 196 V CB -0.511 31.319 31.823 0.012 0.000 0.676 196 V HN 0.337 nan 8.190 nan 0.000 0.469 197 E N 0.445 120.664 120.200 0.031 0.000 2.006 197 E HA -0.142 4.217 4.350 0.016 0.000 0.192 197 E C 2.434 179.019 176.600 -0.025 0.000 0.993 197 E CA 1.875 58.275 56.400 0.001 0.000 0.808 197 E CB -1.002 28.698 29.700 0.001 0.000 0.764 197 E HN 0.548 nan 8.360 nan 0.000 0.449 198 T N 1.702 116.229 114.554 -0.046 0.000 2.653 198 T HA -0.149 4.210 4.350 0.016 0.000 0.268 198 T C 2.097 176.768 174.700 -0.049 0.000 1.035 198 T CA 1.738 63.796 62.100 -0.071 0.000 1.154 198 T CB -0.388 68.401 68.868 -0.131 0.000 0.862 198 T HN -0.039 nan 8.240 nan 0.000 0.441 199 V N 1.323 121.226 119.914 -0.018 0.000 2.343 199 V HA -0.183 3.947 4.120 0.016 0.000 0.247 199 V C 2.462 178.598 176.094 0.070 0.000 1.051 199 V CA 1.691 64.016 62.300 0.041 0.000 1.036 199 V CB -0.597 31.275 31.823 0.083 0.000 0.654 199 V HN 0.453 nan 8.190 nan 0.000 0.451 200 K N 0.669 121.073 120.400 0.006 0.000 2.034 200 K HA -0.272 4.057 4.320 0.016 0.000 0.214 200 K C 2.054 178.570 176.600 -0.139 0.000 1.051 200 K CA 2.015 58.179 56.287 -0.205 0.000 0.931 200 K CB -0.216 32.166 32.500 -0.197 0.000 0.715 200 K HN 0.415 nan 8.250 nan 0.000 0.446 201 K N 0.695 121.044 120.400 -0.084 0.000 2.585 201 K HA -0.055 4.274 4.320 0.016 0.000 0.194 201 K C -0.036 176.532 176.600 -0.052 0.000 1.037 201 K CA 0.568 56.815 56.287 -0.068 0.000 0.964 201 K CB 0.093 32.558 32.500 -0.057 0.000 0.787 201 K HN 0.019 nan 8.250 nan 0.000 0.488 202 K N 1.883 122.262 120.400 -0.036 0.000 2.284 202 K HA 0.067 4.396 4.320 0.016 0.000 0.287 202 K C -1.764 174.822 176.600 -0.022 0.000 1.081 202 K CA -1.584 54.688 56.287 -0.024 0.000 0.910 202 K CB 1.050 33.547 32.500 -0.005 0.000 1.088 202 K HN -0.059 nan 8.250 nan 0.000 0.478 203 P HA -0.107 nan 4.420 nan 0.000 0.234 203 P C 0.167 177.448 177.300 -0.031 0.000 1.167 203 P CA 0.949 64.031 63.100 -0.031 0.000 0.763 203 P CB 0.342 32.022 31.700 -0.033 0.000 0.835 204 N N -0.878 117.802 118.700 -0.034 0.000 2.200 204 N HA 0.072 4.821 4.740 0.016 0.000 0.224 204 N C -0.457 175.014 175.510 -0.064 0.000 1.179 204 N CA -0.334 52.684 53.050 -0.053 0.000 0.877 204 N CB 0.128 38.582 38.487 -0.054 0.000 1.072 204 N HN -0.101 nan 8.380 nan 0.000 0.519 205 V N 1.015 120.922 119.914 -0.012 0.000 2.398 205 V HA 0.310 4.440 4.120 0.016 0.000 0.286 205 V C -0.283 175.888 176.094 0.128 0.000 1.026 205 V CA -0.756 61.569 62.300 0.041 0.000 0.868 205 V CB 1.752 33.645 31.823 0.116 0.000 0.982 205 V HN 0.232 nan 8.190 nan 0.000 0.443 206 E N 4.258 124.532 120.200 0.124 0.000 2.155 206 E HA 0.413 4.772 4.350 0.016 0.000 0.264 206 E C -1.323 175.527 176.600 0.418 0.000 0.886 206 E CA -0.717 55.828 56.400 0.242 0.000 0.752 206 E CB 0.856 30.648 29.700 0.153 0.000 1.133 206 E HN 0.469 nan 8.360 nan 0.000 0.414 207 F N 3.482 123.516 119.950 0.139 0.000 2.506 207 F HA 0.113 4.650 4.527 0.016 0.000 0.371 207 F C 0.269 176.178 175.800 0.182 0.000 1.078 207 F CA -0.447 57.673 58.000 0.200 0.000 1.195 207 F CB 1.023 40.157 39.000 0.223 0.000 1.099 207 F HN 0.207 nan 8.300 nan 0.000 0.548 208 V N 6.587 126.667 119.914 0.276 0.000 2.235 208 V HA 0.250 4.379 4.120 0.016 0.000 0.266 208 V C 0.262 176.426 176.094 0.116 0.000 1.055 208 V CA -0.553 61.851 62.300 0.174 0.000 0.844 208 V CB -0.098 31.791 31.823 0.111 0.000 1.097 208 V HN 0.517 nan 8.190 nan 0.000 0.453 209 L N 2.207 123.502 121.223 0.120 0.000 2.468 209 L HA 0.480 4.829 4.340 0.016 0.000 0.254 209 L C 1.142 177.992 176.870 -0.034 0.000 1.171 209 L CA -0.630 54.226 54.840 0.026 0.000 0.809 209 L CB 0.176 42.261 42.059 0.044 0.000 1.155 209 L HN 0.541 nan 8.230 nan 0.000 0.473 210 N N 0.061 118.695 118.700 -0.111 0.000 2.710 210 N HA -0.172 4.578 4.740 0.016 0.000 0.249 210 N C -0.774 174.684 175.510 -0.087 0.000 1.059 210 N CA 0.819 53.802 53.050 -0.112 0.000 0.720 210 N CB -0.817 37.630 38.487 -0.066 0.000 0.983 210 N HN 0.578 nan 8.380 nan 0.000 0.544 211 S N -0.946 114.699 115.700 -0.092 0.000 2.570 211 S HA 0.791 5.270 4.470 0.016 0.000 0.286 211 S C 0.106 174.664 174.600 -0.069 0.000 1.099 211 S CA -0.676 57.486 58.200 -0.064 0.000 0.913 211 S CB 3.171 66.349 63.200 -0.036 0.000 1.085 211 S HN 0.221 nan 8.310 nan 0.000 0.480 212 V N -0.838 119.043 119.914 -0.055 0.000 3.040 212 V HA 0.829 4.959 4.120 0.016 0.000 0.312 212 V C -0.736 175.336 176.094 -0.037 0.000 1.115 212 V CA -0.898 61.375 62.300 -0.045 0.000 0.998 212 V CB 1.486 33.282 31.823 -0.045 0.000 1.042 212 V HN 0.558 nan 8.190 nan 0.000 0.433 213 V N 2.620 122.517 119.914 -0.030 0.000 2.465 213 V HA 0.416 4.545 4.120 0.016 0.000 0.279 213 V C 0.851 176.932 176.094 -0.021 0.000 1.045 213 V CA -0.255 62.028 62.300 -0.030 0.000 0.938 213 V CB 0.933 32.740 31.823 -0.026 0.000 0.986 213 V HN 1.030 nan 8.190 nan 0.000 0.467 214 K N 2.753 123.141 120.400 -0.021 0.000 2.370 214 K HA 0.304 4.633 4.320 0.016 0.000 0.194 214 K C 0.393 176.992 176.600 -0.003 0.000 1.070 214 K CA 0.179 56.458 56.287 -0.013 0.000 0.998 214 K CB 1.050 33.541 32.500 -0.015 0.000 0.911 214 K HN 0.792 nan 8.250 nan 0.000 0.533 215 E N 0.547 120.746 120.200 -0.002 0.000 2.388 215 E HA 0.287 4.646 4.350 0.016 0.000 0.281 215 E C -1.722 174.887 176.600 0.016 0.000 1.046 215 E CA -0.535 55.875 56.400 0.016 0.000 0.825 215 E CB 1.553 31.265 29.700 0.021 0.000 1.243 215 E HN -0.041 nan 8.360 nan 0.000 0.438 216 I N 3.523 124.124 120.570 0.052 0.000 2.411 216 I HA 0.380 4.560 4.170 0.016 0.000 0.284 216 I C 0.114 176.300 176.117 0.115 0.000 1.012 216 I CA -0.527 60.798 61.300 0.043 0.000 1.119 216 I CB 1.375 39.416 38.000 0.067 0.000 1.261 216 I HN 0.364 nan 8.210 nan 0.000 0.448 217 K N 3.490 123.895 120.400 0.009 0.000 2.502 217 K HA 0.916 5.245 4.320 0.016 0.000 0.256 217 K C 0.005 176.467 176.600 -0.229 0.000 1.053 217 K CA -0.754 55.568 56.287 0.058 0.000 1.002 217 K CB 1.695 34.217 32.500 0.036 0.000 1.384 217 K HN 0.755 nan 8.250 nan 0.000 0.537 218 G N 0.290 109.051 108.800 -0.064 0.000 2.347 218 G HA2 -0.107 3.863 3.960 0.016 0.000 0.477 218 G HA3 -0.107 3.863 3.960 0.016 0.000 0.477 218 G C -0.605 174.412 174.900 0.194 0.000 1.349 218 G CA -0.091 44.913 45.100 -0.160 0.000 1.000 218 G HN 0.648 nan 8.290 nan 0.000 0.605 219 D N -0.238 120.251 120.400 0.147 0.000 2.634 219 D HA 0.094 4.743 4.640 0.016 0.000 0.262 219 D C 1.771 178.245 176.300 0.290 0.000 1.354 219 D CA 0.751 54.870 54.000 0.199 0.000 1.028 219 D CB 0.069 40.927 40.800 0.097 0.000 1.061 219 D HN 0.454 nan 8.370 nan 0.000 0.387 220 K N 0.048 120.565 120.400 0.196 0.000 2.166 220 K HA 0.143 4.473 4.320 0.016 0.000 0.201 220 K C 0.681 177.451 176.600 0.283 0.000 1.052 220 K CA 0.458 56.862 56.287 0.195 0.000 0.969 220 K CB 0.787 33.345 32.500 0.098 0.000 0.761 220 K HN 0.272 nan 8.250 nan 0.000 0.459 221 V N -2.118 117.892 119.914 0.160 0.000 2.876 221 V HA 0.368 4.497 4.120 0.016 0.000 0.312 221 V C 0.098 176.013 176.094 -0.299 0.000 1.085 221 V CA -1.401 60.921 62.300 0.036 0.000 0.945 221 V CB 1.849 33.685 31.823 0.021 0.000 1.017 221 V HN -0.245 nan 8.190 nan 0.000 0.428 222 V N 3.986 123.580 119.914 -0.533 0.000 2.678 222 V HA 0.007 4.136 4.120 0.016 0.000 0.304 222 V C 1.299 177.195 176.094 -0.330 0.000 1.086 222 V CA 0.966 62.855 62.300 -0.686 0.000 1.246 222 V CB -0.093 31.500 31.823 -0.383 0.000 0.861 222 V HN 1.063 nan 8.190 nan 0.000 0.491 223 K N 3.121 123.331 120.400 -0.316 0.000 2.462 223 K HA 0.274 4.604 4.320 0.016 0.000 0.201 223 K C 0.291 176.833 176.600 -0.096 0.000 1.268 223 K CA 0.194 56.396 56.287 -0.140 0.000 0.933 223 K CB 0.970 33.410 32.500 -0.099 0.000 1.162 223 K HN 0.713 nan 8.250 nan 0.000 0.527 224 Q N 0.721 120.446 119.800 -0.124 0.000 2.456 224 Q HA 0.407 4.757 4.340 0.016 0.000 0.284 224 Q C -1.204 174.743 176.000 -0.088 0.000 1.061 224 Q CA -0.938 54.817 55.803 -0.080 0.000 0.799 224 Q CB 3.158 31.863 28.738 -0.055 0.000 1.445 224 Q HN -0.059 nan 8.270 nan 0.000 0.411 225 V N -1.657 118.209 119.914 -0.081 0.000 2.483 225 V HA 0.573 4.703 4.120 0.016 0.000 0.297 225 V C -0.419 175.628 176.094 -0.079 0.000 1.027 225 V CA -0.877 61.375 62.300 -0.079 0.000 0.855 225 V CB 1.418 33.187 31.823 -0.091 0.000 0.995 225 V HN 0.503 nan 8.190 nan 0.000 0.424 226 V N 5.638 125.520 119.914 -0.053 0.000 2.432 226 V HA 0.493 4.622 4.120 0.016 0.000 0.271 226 V C 0.172 176.234 176.094 -0.053 0.000 1.046 226 V CA -0.008 62.264 62.300 -0.048 0.000 0.945 226 V CB 1.400 33.208 31.823 -0.025 0.000 0.992 226 V HN 0.792 nan 8.190 nan 0.000 0.471 227 V N 4.859 124.734 119.914 -0.065 0.000 2.769 227 V HA 0.573 4.702 4.120 0.016 0.000 0.312 227 V C -0.271 175.794 176.094 -0.049 0.000 1.061 227 V CA -0.683 61.579 62.300 -0.063 0.000 0.931 227 V CB 2.115 33.883 31.823 -0.091 0.000 1.010 227 V HN 0.914 nan 8.190 nan 0.000 0.433 228 E N 2.999 123.174 120.200 -0.041 0.000 2.272 228 E HA 0.293 4.652 4.350 0.016 0.000 0.269 228 E C -1.262 175.317 176.600 -0.035 0.000 0.877 228 E CA -0.743 55.637 56.400 -0.034 0.000 0.755 228 E CB 1.883 31.565 29.700 -0.029 0.000 1.192 228 E HN 0.691 nan 8.360 nan 0.000 0.422 229 N N 4.926 123.609 118.700 -0.029 0.000 2.430 229 N HA 0.090 4.839 4.740 0.016 0.000 0.265 229 N C 0.652 176.144 175.510 -0.031 0.000 1.100 229 N CA -0.020 53.013 53.050 -0.028 0.000 0.961 229 N CB 0.747 39.223 38.487 -0.018 0.000 1.075 229 N HN 0.632 nan 8.380 nan 0.000 0.478 230 L N 2.471 123.669 121.223 -0.041 0.000 2.786 230 L HA -0.007 4.342 4.340 0.016 0.000 0.250 230 L C 0.473 177.323 176.870 -0.033 0.000 1.151 230 L CA 0.747 55.562 54.840 -0.041 0.000 0.910 230 L CB -0.401 41.624 42.059 -0.057 0.000 1.082 230 L HN 0.439 nan 8.230 nan 0.000 0.433 241 N N 1.716 120.497 118.700 0.136 0.000 2.415 241 N HA 0.291 5.040 4.740 0.016 0.000 0.174 241 N C 0.606 176.279 175.510 0.272 0.000 1.048 241 N CA 1.230 54.391 53.050 0.185 0.000 0.895 241 N CB 1.446 40.093 38.487 0.267 0.000 1.036 241 N HN 1.156 nan 8.380 nan 0.000 0.449 242 G N 0.316 109.218 108.800 0.170 0.000 2.667 242 G HA2 0.520 4.490 3.960 0.016 0.000 0.298 242 G HA3 0.520 4.490 3.960 0.016 0.000 0.298 242 G C -1.425 173.390 174.900 -0.142 0.000 1.377 242 G CA -0.242 44.810 45.100 -0.080 0.000 0.964 242 G HN -0.113 nan 8.290 nan 0.000 0.493 243 V N 1.474 121.235 119.914 -0.254 0.000 2.444 243 V HA 0.481 4.611 4.120 0.016 0.000 0.294 243 V C -1.116 174.750 176.094 -0.380 0.000 1.022 243 V CA -0.663 61.529 62.300 -0.179 0.000 0.850 243 V CB 1.165 32.896 31.823 -0.153 0.000 0.992 243 V HN 0.565 nan 8.190 nan 0.000 0.426 244 F N 5.073 124.880 119.950 -0.239 0.000 2.361 244 F HA 0.551 5.087 4.527 0.015 0.000 0.364 244 F C 0.385 176.061 175.800 -0.207 0.000 1.120 244 F CA -0.678 57.182 58.000 -0.232 0.000 1.102 244 F CB 1.141 40.028 39.000 -0.188 0.000 1.183 244 F HN 0.274 nan 8.300 nan 0.000 0.476 245 I N 4.613 125.032 120.570 -0.252 0.000 2.301 245 I HA 0.204 4.383 4.170 0.016 0.000 0.292 245 I C 0.008 176.108 176.117 -0.029 0.000 1.046 245 I CA -0.165 61.016 61.300 -0.197 0.000 1.282 245 I CB 0.619 38.356 38.000 -0.439 0.000 1.409 245 I HN 0.462 nan 8.210 nan 0.000 0.484 246 E N 8.118 128.331 120.200 0.022 0.000 3.588 246 E HA 0.215 4.575 4.350 0.016 0.000 0.213 246 E C 0.477 177.081 176.600 0.007 0.000 1.168 246 E CA -0.042 56.385 56.400 0.045 0.000 1.254 246 E CB 0.822 30.566 29.700 0.074 0.000 1.302 246 E HN 0.697 nan 8.360 nan 0.000 0.429 247 I N -2.617 117.928 120.570 -0.041 0.000 3.914 247 I HA 0.457 4.636 4.170 0.016 0.000 0.333 247 I C 0.739 176.795 176.117 -0.101 0.000 1.449 247 I CA -0.431 60.846 61.300 -0.038 0.000 1.135 247 I CB 0.295 38.289 38.000 -0.011 0.000 1.073 247 I HN 0.198 nan 8.210 nan 0.000 0.401 248 G N 1.439 110.114 108.800 -0.208 0.000 2.710 248 G HA2 -0.126 3.844 3.960 0.016 0.000 0.668 248 G HA3 -0.126 3.844 3.960 0.016 0.000 0.668 248 G C -0.982 173.571 174.900 -0.577 0.000 1.320 248 G CA -0.658 44.321 45.100 -0.202 0.000 0.860 248 G HN 0.233 nan 8.290 nan 0.000 0.538 249 F N -0.380 119.628 119.950 0.096 0.000 2.629 249 F HA 0.592 5.129 4.527 0.017 0.000 0.316 249 F C -0.429 175.391 175.800 0.032 0.000 1.081 249 F CA -0.852 57.189 58.000 0.067 0.000 0.954 249 F CB 2.320 41.382 39.000 0.104 0.000 1.337 249 F HN 0.307 nan 8.300 nan 0.000 0.474 250 D N 2.903 123.398 120.400 0.159 0.000 2.414 250 D HA 0.281 4.930 4.640 0.016 0.000 0.232 250 D C -2.535 173.717 176.300 -0.080 0.000 1.070 250 D CA -1.301 52.714 54.000 0.024 0.000 0.839 250 D CB 1.527 42.329 40.800 0.004 0.000 1.079 250 D HN 0.057 nan 8.370 nan 0.000 0.521 251 P HA 0.139 nan 4.420 nan 0.000 0.272 251 P C -2.338 174.808 177.300 -0.257 0.000 1.230 251 P CA -1.216 61.558 63.100 -0.543 0.000 0.788 251 P CB 0.137 31.191 31.700 -1.078 0.000 0.949 252 P HA 0.070 nan 4.420 nan 0.000 0.218 252 P C 0.653 177.952 177.300 -0.001 0.000 1.793 252 P CA -0.041 63.019 63.100 -0.066 0.000 0.941 252 P CB -0.621 31.040 31.700 -0.065 0.000 1.919 253 T N -0.843 113.687 114.554 -0.041 0.000 2.708 253 T HA -0.134 4.226 4.350 0.016 0.000 0.266 253 T C 1.340 176.053 174.700 0.022 0.000 1.037 253 T CA 1.374 63.466 62.100 -0.014 0.000 1.146 253 T CB -0.387 68.464 68.868 -0.029 0.000 0.865 253 T HN 0.226 nan 8.240 nan 0.000 0.435 254 D N 0.606 121.025 120.400 0.032 0.000 2.092 254 D HA -0.080 4.570 4.640 0.016 0.000 0.193 254 D C 1.746 178.080 176.300 0.057 0.000 0.994 254 D CA 0.932 54.955 54.000 0.037 0.000 0.828 254 D CB -0.536 40.290 40.800 0.044 0.000 0.963 254 D HN 0.344 nan 8.370 nan 0.000 0.450 255 F N 1.559 121.486 119.950 -0.039 0.000 2.095 255 F HA -0.193 4.343 4.527 0.015 0.000 0.298 255 F C 2.265 178.043 175.800 -0.037 0.000 1.104 255 F CA 1.765 59.743 58.000 -0.037 0.000 1.232 255 F CB -0.190 38.784 39.000 -0.043 0.000 0.987 255 F HN -0.062 nan 8.300 nan 0.000 0.475 256 A N 0.448 123.335 122.820 0.112 0.000 1.865 256 A HA -0.222 4.107 4.320 0.016 0.000 0.217 256 A C 2.275 179.808 177.584 -0.084 0.000 1.191 256 A CA 1.964 54.008 52.037 0.011 0.000 0.623 256 A CB -0.782 18.250 19.000 0.054 0.000 0.826 256 A HN 0.430 nan 8.150 nan 0.000 0.444 257 K N 0.140 120.508 120.400 -0.053 0.000 2.063 257 K HA -0.154 4.176 4.320 0.016 0.000 0.208 257 K C 2.395 178.937 176.600 -0.096 0.000 1.048 257 K CA 1.736 57.988 56.287 -0.058 0.000 0.928 257 K CB -0.304 32.176 32.500 -0.032 0.000 0.713 257 K HN 0.667 nan 8.250 nan 0.000 0.442 258 S N 0.909 116.527 115.700 -0.137 0.000 2.474 258 S HA -0.055 4.425 4.470 0.016 0.000 0.235 258 S C 1.201 175.673 174.600 -0.212 0.000 0.997 258 S CA 0.830 58.934 58.200 -0.160 0.000 0.949 258 S CB -0.063 63.035 63.200 -0.170 0.000 0.766 258 S HN 0.206 nan 8.310 nan 0.000 0.517 259 N N 0.946 119.473 118.700 -0.288 0.000 2.238 259 N HA 0.229 4.979 4.740 0.016 0.000 0.222 259 N C 0.897 176.320 175.510 -0.145 0.000 1.133 259 N CA 0.576 53.466 53.050 -0.267 0.000 0.854 259 N CB 0.741 38.947 38.487 -0.468 0.000 1.041 259 N HN 0.622 nan 8.380 nan 0.000 0.510 260 G N 1.463 110.199 108.800 -0.107 0.000 2.176 260 G HA2 -0.271 3.698 3.960 0.016 0.000 0.252 260 G HA3 -0.271 3.698 3.960 0.016 0.000 0.252 260 G C -0.040 174.828 174.900 -0.053 0.000 1.024 260 G CA -0.036 45.027 45.100 -0.062 0.000 0.755 260 G HN 0.349 nan 8.290 nan 0.000 0.507 261 I N 0.618 121.150 120.570 -0.064 0.000 2.336 261 I HA 0.294 4.474 4.170 0.016 0.000 0.292 261 I C 0.694 176.796 176.117 -0.026 0.000 0.991 261 I CA -0.775 60.497 61.300 -0.047 0.000 1.227 261 I CB 1.248 39.220 38.000 -0.047 0.000 1.366 261 I HN 0.107 nan 8.210 nan 0.000 0.466 262 E N 4.048 124.236 120.200 -0.020 0.000 2.398 262 E HA 0.160 4.519 4.350 0.016 0.000 0.263 262 E C -0.164 176.441 176.600 0.008 0.000 1.046 262 E CA 0.074 56.471 56.400 -0.006 0.000 0.908 262 E CB 0.857 30.554 29.700 -0.005 0.000 0.963 262 E HN 0.642 nan 8.360 nan 0.000 0.431 263 T N -0.639 113.926 114.554 0.018 0.000 2.930 263 T HA 0.344 4.704 4.350 0.016 0.000 0.290 263 T C -0.349 174.380 174.700 0.048 0.000 1.052 263 T CA -1.198 60.925 62.100 0.038 0.000 1.017 263 T CB 1.521 70.410 68.868 0.034 0.000 1.137 263 T HN 0.432 nan 8.240 nan 0.000 0.511 264 D N -0.493 119.953 120.400 0.078 0.000 2.511 264 D HA 0.210 4.859 4.640 0.016 0.000 0.276 264 D C 1.598 177.946 176.300 0.079 0.000 1.220 264 D CA -0.080 53.963 54.000 0.071 0.000 1.077 264 D CB -0.218 40.627 40.800 0.074 0.000 1.126 264 D HN 0.646 nan 8.370 nan 0.000 0.583 265 T N -3.040 111.555 114.554 0.068 0.000 3.007 265 T HA -0.086 4.274 4.350 0.016 0.000 0.270 265 T C 0.902 175.658 174.700 0.093 0.000 1.107 265 T CA 0.587 62.727 62.100 0.065 0.000 1.118 265 T CB -0.409 68.488 68.868 0.049 0.000 0.889 265 T HN 0.346 nan 8.240 nan 0.000 0.506 266 N N 0.954 119.741 118.700 0.145 0.000 2.280 266 N HA 0.208 4.958 4.740 0.016 0.000 0.192 266 N C 1.520 177.178 175.510 0.246 0.000 1.109 266 N CA 0.753 53.936 53.050 0.222 0.000 0.855 266 N CB 0.611 39.263 38.487 0.276 0.000 0.974 266 N HN 0.685 nan 8.380 nan 0.000 0.482 267 G N 0.289 109.186 108.800 0.161 0.000 2.175 267 G HA2 -0.269 3.700 3.960 0.016 0.000 0.244 267 G HA3 -0.269 3.700 3.960 0.016 0.000 0.244 267 G C -0.305 174.581 174.900 -0.024 0.000 0.982 267 G CA -0.158 44.967 45.100 0.041 0.000 0.641 267 G HN 0.286 nan 8.290 nan 0.000 0.527 268 Y N 0.193 120.508 120.300 0.025 0.000 2.316 268 Y HA 0.607 5.166 4.550 0.015 0.000 0.324 268 Y C 1.570 177.477 175.900 0.011 0.000 1.267 268 Y CA -0.979 57.132 58.100 0.018 0.000 1.311 268 Y CB 0.604 39.071 38.460 0.012 0.000 1.267 268 Y HN 0.120 nan 8.280 nan 0.000 0.516 269 I N 3.058 123.715 120.570 0.146 0.000 2.664 269 I HA -0.046 4.134 4.170 0.016 0.000 0.284 269 I C 0.180 176.340 176.117 0.072 0.000 1.154 269 I CA -0.105 61.244 61.300 0.081 0.000 1.402 269 I CB 0.181 38.216 38.000 0.058 0.000 1.395 269 I HN 0.377 nan 8.210 nan 0.000 0.545 270 K N 7.720 128.147 120.400 0.045 0.000 2.379 270 K HA 0.321 4.651 4.320 0.016 0.000 0.284 270 K C -0.773 175.827 176.600 -0.001 0.000 1.044 270 K CA -0.200 56.101 56.287 0.023 0.000 0.974 270 K CB 0.546 33.057 32.500 0.017 0.000 0.962 270 K HN 0.430 nan 8.250 nan 0.000 0.474 271 V N 0.521 120.425 119.914 -0.016 0.000 3.040 271 V HA 0.649 4.779 4.120 0.016 0.000 0.312 271 V C -0.710 175.362 176.094 -0.037 0.000 1.115 271 V CA -1.048 61.238 62.300 -0.024 0.000 0.998 271 V CB 1.848 33.650 31.823 -0.035 0.000 1.042 271 V HN 0.871 nan 8.190 nan 0.000 0.433 272 D N 0.180 120.574 120.400 -0.010 0.000 2.529 272 D HA 0.231 4.880 4.640 0.016 0.000 0.273 272 D C 1.025 177.281 176.300 -0.075 0.000 1.197 272 D CA -0.004 53.989 54.000 -0.012 0.000 1.070 272 D CB 0.834 41.670 40.800 0.060 0.000 1.134 272 D HN 0.832 nan 8.370 nan 0.000 0.590 273 E N -0.674 119.449 120.200 -0.128 0.000 2.147 273 E HA -0.213 4.146 4.350 0.016 0.000 0.199 273 E C 0.597 176.910 176.600 -0.480 0.000 1.005 273 E CA 1.172 57.362 56.400 -0.349 0.000 0.810 273 E CB -0.158 29.293 29.700 -0.416 0.000 0.736 273 E HN 0.602 nan 8.360 nan 0.000 0.460 274 W N -0.014 121.265 121.300 -0.035 0.000 3.447 274 W HA 0.214 4.878 4.660 0.007 0.000 0.348 274 W C 0.137 176.672 176.519 0.027 0.000 1.220 274 W CA -0.440 56.899 57.345 -0.010 0.000 1.809 274 W CB 0.400 29.875 29.460 0.024 0.000 1.040 274 W HN 0.024 nan 8.180 nan 0.000 0.735 275 M N -0.401 119.259 119.600 0.099 0.000 2.818 275 M HA -0.274 4.215 4.480 0.016 0.000 0.194 275 M C -0.179 176.256 176.300 0.226 0.000 0.586 275 M CA 1.156 56.519 55.300 0.105 0.000 0.664 275 M CB -2.586 30.065 32.600 0.085 0.000 2.418 275 M HN 0.167 nan 8.290 nan 0.000 0.517 276 R N 0.637 121.270 120.500 0.221 0.000 2.357 276 R HA 0.511 4.861 4.340 0.016 0.000 0.296 276 R C 1.199 177.478 176.300 -0.034 0.000 1.052 276 R CA 0.308 56.474 56.100 0.109 0.000 0.988 276 R CB 1.051 31.439 30.300 0.146 0.000 1.025 276 R HN 0.438 nan 8.270 nan 0.000 0.469 277 T N -1.770 112.687 114.554 -0.162 0.000 2.867 277 T HA 0.053 4.413 4.350 0.016 0.000 0.286 277 T C 1.509 176.144 174.700 -0.108 0.000 1.022 277 T CA -0.258 61.773 62.100 -0.115 0.000 0.933 277 T CB 1.082 69.868 68.868 -0.136 0.000 1.280 277 T HN 0.547 nan 8.240 nan 0.000 0.566 278 S N -0.982 114.674 115.700 -0.074 0.000 2.474 278 S HA 0.036 4.515 4.470 0.016 0.000 0.235 278 S C 0.651 175.213 174.600 -0.063 0.000 0.997 278 S CA -0.060 58.109 58.200 -0.051 0.000 0.949 278 S CB -0.602 62.578 63.200 -0.032 0.000 0.766 278 S HN 0.567 nan 8.310 nan 0.000 0.517 279 V N 3.900 123.753 119.914 -0.103 0.000 2.350 279 V HA 0.390 4.519 4.120 0.016 0.000 0.276 279 V C -2.464 173.539 176.094 -0.151 0.000 1.028 279 V CA -2.222 60.029 62.300 -0.082 0.000 0.860 279 V CB 0.913 32.705 31.823 -0.051 0.000 0.990 279 V HN 0.148 nan 8.190 nan 0.000 0.453 280 P HA 0.163 nan 4.420 nan 0.000 0.262 280 P C 1.026 178.175 177.300 -0.252 0.000 1.182 280 P CA 1.479 64.521 63.100 -0.097 0.000 0.761 280 P CB 0.541 32.306 31.700 0.109 0.000 0.795 281 G N 1.261 109.505 108.800 -0.926 0.000 2.199 281 G HA2 -0.197 3.773 3.960 0.016 0.000 0.254 281 G HA3 -0.197 3.773 3.960 0.016 0.000 0.254 281 G C -0.064 174.322 174.900 -0.856 0.000 0.982 281 G CA -0.111 44.321 45.100 -1.114 0.000 0.632 281 G HN 0.537 nan 8.290 nan 0.000 0.529 282 V N 1.391 120.687 119.914 -1.031 0.000 2.409 282 V HA 0.782 4.912 4.120 0.016 0.000 0.291 282 V C -0.222 175.266 176.094 -1.011 0.000 1.020 282 V CA -0.730 61.068 62.300 -0.835 0.000 0.848 282 V CB 1.075 32.581 31.823 -0.529 0.000 0.990 282 V HN 0.244 nan 8.190 nan 0.000 0.430 283 F N 2.278 122.131 119.950 -0.162 0.000 2.575 283 F HA 0.934 5.467 4.527 0.011 0.000 0.330 283 F C 0.375 176.130 175.800 -0.076 0.000 1.056 283 F CA -0.832 57.112 58.000 -0.093 0.000 0.964 283 F CB 1.986 40.946 39.000 -0.068 0.000 1.258 283 F HN 0.562 nan 8.300 nan 0.000 0.484 284 A N 0.554 123.443 122.820 0.115 0.000 2.549 284 A HA 0.949 5.278 4.320 0.016 0.000 0.297 284 A C -1.682 175.922 177.584 0.033 0.000 1.061 284 A CA -0.493 51.571 52.037 0.046 0.000 0.690 284 A CB 1.457 20.466 19.000 0.015 0.000 1.287 284 A HN 1.262 nan 8.150 nan 0.000 0.402 285 A N 0.311 123.136 122.820 0.009 0.000 2.539 285 A HA 1.026 5.355 4.320 0.016 0.000 0.296 285 A C 0.439 178.019 177.584 -0.006 0.000 1.073 285 A CA 0.271 52.303 52.037 -0.008 0.000 0.700 285 A CB 1.007 20.000 19.000 -0.011 0.000 1.296 285 A HN 2.946 nan 8.150 nan 0.000 0.405 286 G N 0.801 109.602 108.800 0.001 0.000 2.660 286 G HA2 -0.075 3.895 3.960 0.016 0.000 0.215 286 G HA3 -0.075 3.895 3.960 0.016 0.000 0.215 286 G C 0.113 175.027 174.900 0.024 0.000 1.345 286 G CA 0.448 45.557 45.100 0.015 0.000 0.877 286 G HN 0.798 nan 8.290 nan 0.000 0.549 287 D N -0.327 120.081 120.400 0.013 0.000 2.228 287 D HA -0.171 4.479 4.640 0.016 0.000 0.203 287 D C 2.585 178.969 176.300 0.141 0.000 0.988 287 D CA 2.260 56.275 54.000 0.026 0.000 0.864 287 D CB -0.637 40.135 40.800 -0.048 0.000 0.928 287 D HN 1.016 nan 8.370 nan 0.000 0.469 288 C N -0.016 119.338 119.300 0.090 0.000 2.472 288 C HA 0.106 4.575 4.460 0.016 0.000 0.278 288 C C 1.459 176.574 174.990 0.208 0.000 1.447 288 C CA 0.136 59.222 59.018 0.113 0.000 1.773 288 C CB -1.624 26.120 27.740 0.005 0.000 1.793 288 C HN 0.264 nan 8.230 nan 0.000 0.544 289 T N -0.952 113.695 114.554 0.155 0.000 2.881 289 T HA 0.468 4.828 4.350 0.016 0.000 0.278 289 T C 0.941 175.682 174.700 0.069 0.000 0.982 289 T CA 0.393 62.554 62.100 0.101 0.000 0.989 289 T CB 1.354 70.222 68.868 0.000 0.000 1.058 289 T HN 0.544 nan 8.240 nan 0.000 0.529 290 S N -0.343 115.365 115.700 0.014 0.000 2.562 290 S HA 0.325 4.805 4.470 0.016 0.000 0.221 290 S C 1.051 175.577 174.600 -0.123 0.000 0.975 290 S CA -0.267 57.895 58.200 -0.063 0.000 0.918 290 S CB -0.612 62.578 63.200 -0.018 0.000 0.772 290 S HN 1.104 nan 8.310 nan 0.000 0.531 291 A N 1.302 124.031 122.820 -0.151 0.000 2.401 291 A HA 0.466 4.796 4.320 0.016 0.000 0.259 291 A C 0.254 177.771 177.584 -0.112 0.000 1.103 291 A CA -0.497 51.377 52.037 -0.271 0.000 0.789 291 A CB -0.610 18.099 19.000 -0.484 0.000 1.035 291 A HN 0.532 nan 8.150 nan 0.000 0.491 292 W N 1.194 122.471 121.300 -0.039 0.000 5.963 292 W HA -0.138 4.534 4.660 0.020 0.000 0.400 292 W C 0.214 176.719 176.519 -0.022 0.000 1.530 292 W CA -0.098 57.248 57.345 0.003 0.000 1.004 292 W CB -1.611 27.903 29.460 0.090 0.000 2.706 292 W HN 0.606 nan 8.180 nan 0.000 1.495 293 L N 1.239 122.502 121.223 0.067 0.000 2.601 293 L HA 0.274 4.624 4.340 0.016 0.000 0.277 293 L C 1.554 178.414 176.870 -0.018 0.000 1.219 293 L CA 2.785 57.556 54.840 -0.116 0.000 0.915 293 L CB 0.127 42.053 42.059 -0.220 0.000 1.160 293 L HN 0.659 nan 8.230 nan 0.000 0.494 294 G N 5.557 114.334 108.800 -0.038 0.000 2.490 294 G HA2 -0.315 3.654 3.960 0.016 0.000 0.214 294 G HA3 -0.315 3.654 3.960 0.016 0.000 0.214 294 G C 0.145 175.129 174.900 0.139 0.000 1.151 294 G CA 0.177 45.309 45.100 0.053 0.000 0.684 294 G HN 0.567 nan 8.290 nan 0.000 0.518 295 F N 5.252 125.202 119.950 -0.000 0.000 2.566 295 F HA 0.606 5.142 4.527 0.015 0.000 0.349 295 F C 0.964 176.770 175.800 0.011 0.000 1.245 295 F CA -0.796 57.203 58.000 -0.002 0.000 1.169 295 F CB -0.016 38.958 39.000 -0.044 0.000 1.470 295 F HN 0.137 nan 8.300 nan 0.000 0.634 296 R N 5.160 125.552 120.500 -0.179 0.000 2.280 296 R HA 0.332 4.681 4.340 0.016 0.000 0.326 296 R C -0.516 175.597 176.300 -0.312 0.000 1.080 296 R CA -0.551 55.414 56.100 -0.225 0.000 1.002 296 R CB 0.737 30.892 30.300 -0.242 0.000 1.136 296 R HN 0.483 nan 8.270 nan 0.000 0.509 297 Q N 1.172 120.748 119.800 -0.373 0.000 2.433 297 Q HA 0.216 4.565 4.340 0.016 0.000 0.279 297 Q C 1.083 177.034 176.000 -0.083 0.000 1.105 297 Q CA -0.698 54.922 55.803 -0.304 0.000 0.815 297 Q CB 2.359 30.750 28.738 -0.579 0.000 1.403 297 Q HN 0.200 nan 8.270 nan 0.000 0.435 298 V N 0.996 120.931 119.914 0.035 0.000 2.343 298 V HA -0.228 3.902 4.120 0.016 0.000 0.247 298 V C 2.083 178.342 176.094 0.275 0.000 1.051 298 V CA 1.783 64.186 62.300 0.171 0.000 1.036 298 V CB -0.469 31.487 31.823 0.222 0.000 0.654 298 V HN 0.703 nan 8.190 nan 0.000 0.451 299 I N 1.147 121.883 120.570 0.276 0.000 2.208 299 I HA -0.256 3.923 4.170 0.016 0.000 0.245 299 I C 2.644 178.840 176.117 0.132 0.000 1.097 299 I CA 2.506 63.923 61.300 0.195 0.000 1.363 299 I CB -0.448 37.555 38.000 0.005 0.000 1.051 299 I HN 0.562 nan 8.210 nan 0.000 0.413 300 T N -1.490 113.125 114.554 0.101 0.000 2.857 300 T HA 0.034 4.394 4.350 0.016 0.000 0.266 300 T C 2.018 176.848 174.700 0.217 0.000 1.048 300 T CA 0.805 63.040 62.100 0.224 0.000 1.139 300 T CB -0.976 68.046 68.868 0.256 0.000 0.874 300 T HN 0.320 nan 8.240 nan 0.000 0.455 301 A N 1.439 124.340 122.820 0.135 0.000 1.877 301 A HA 0.031 4.360 4.320 0.016 0.000 0.216 301 A C 2.633 180.265 177.584 0.080 0.000 1.186 301 A CA 1.718 53.811 52.037 0.094 0.000 0.620 301 A CB -1.218 17.825 19.000 0.072 0.000 0.822 301 A HN 0.398 nan 8.150 nan 0.000 0.443 302 V N -0.169 119.810 119.914 0.108 0.000 2.343 302 V HA -0.252 3.877 4.120 0.016 0.000 0.247 302 V C 3.034 179.147 176.094 0.031 0.000 1.051 302 V CA 1.991 64.332 62.300 0.068 0.000 1.036 302 V CB -1.241 30.664 31.823 0.138 0.000 0.654 302 V HN 0.627 nan 8.190 nan 0.000 0.451 303 A N -0.819 122.037 122.820 0.060 0.000 1.898 303 A HA -0.256 4.073 4.320 0.016 0.000 0.216 303 A C 2.174 179.737 177.584 -0.036 0.000 1.181 303 A CA 1.713 53.756 52.037 0.011 0.000 0.620 303 A CB -0.459 18.596 19.000 0.092 0.000 0.819 303 A HN 0.614 nan 8.150 nan 0.000 0.442 304 Q N -0.671 119.133 119.800 0.008 0.000 2.170 304 Q HA -0.104 4.246 4.340 0.016 0.000 0.203 304 Q C 2.128 178.089 176.000 -0.063 0.000 0.976 304 Q CA 1.058 56.826 55.803 -0.059 0.000 0.858 304 Q CB -0.395 28.311 28.738 -0.054 0.000 0.907 304 Q HN 0.697 nan 8.270 nan 0.000 0.433 305 G N 0.822 109.594 108.800 -0.047 0.000 2.418 305 G HA2 -0.224 3.745 3.960 0.016 0.000 0.217 305 G HA3 -0.224 3.745 3.960 0.016 0.000 0.217 305 G C 1.495 176.338 174.900 -0.095 0.000 1.158 305 G CA 0.797 45.869 45.100 -0.047 0.000 0.771 305 G HN 0.416 nan 8.290 nan 0.000 0.545 306 A N 0.189 122.878 122.820 -0.217 0.000 1.902 306 A HA 0.066 4.395 4.320 0.016 0.000 0.217 306 A C 2.604 180.004 177.584 -0.307 0.000 1.181 306 A CA 1.873 53.580 52.037 -0.549 0.000 0.623 306 A CB -0.612 17.710 19.000 -1.130 0.000 0.818 306 A HN 0.262 nan 8.150 nan 0.000 0.443 307 V N -0.163 119.645 119.914 -0.178 0.000 2.343 307 V HA -0.229 3.901 4.120 0.016 0.000 0.247 307 V C 3.039 179.144 176.094 0.018 0.000 1.051 307 V CA 1.896 64.176 62.300 -0.034 0.000 1.036 307 V CB -1.285 30.483 31.823 -0.092 0.000 0.654 307 V HN 0.606 nan 8.190 nan 0.000 0.451 308 A N 0.035 122.839 122.820 -0.025 0.000 1.933 308 A HA -0.087 4.243 4.320 0.016 0.000 0.218 308 A C 2.399 179.890 177.584 -0.156 0.000 1.175 308 A CA 2.013 54.026 52.037 -0.040 0.000 0.628 308 A CB -0.699 18.314 19.000 0.022 0.000 0.814 308 A HN 0.568 nan 8.150 nan 0.000 0.444 309 A N -1.130 121.663 122.820 -0.046 0.000 1.930 309 A HA -0.039 4.290 4.320 0.016 0.000 0.217 309 A C 2.269 179.878 177.584 0.041 0.000 1.175 309 A CA 2.135 54.193 52.037 0.034 0.000 0.627 309 A CB -1.080 18.034 19.000 0.189 0.000 0.815 309 A HN 0.415 nan 8.150 nan 0.000 0.443 310 T N -0.153 114.448 114.554 0.079 0.000 2.821 310 T HA -0.078 4.281 4.350 0.016 0.000 0.267 310 T C 2.219 176.828 174.700 -0.152 0.000 1.046 310 T CA 1.639 63.729 62.100 -0.015 0.000 1.139 310 T CB -0.221 68.742 68.868 0.158 0.000 0.871 310 T HN 0.456 nan 8.240 nan 0.000 0.454 311 S N 1.172 116.752 115.700 -0.199 0.000 2.383 311 S HA 0.057 4.536 4.470 0.016 0.000 0.227 311 S C 2.525 176.725 174.600 -0.666 0.000 1.026 311 S CA 0.804 58.800 58.200 -0.340 0.000 0.981 311 S CB -0.378 62.668 63.200 -0.256 0.000 0.818 311 S HN 0.573 nan 8.310 nan 0.000 0.472 312 A N 0.474 122.758 122.820 -0.893 0.000 1.930 312 A HA -0.078 4.252 4.320 0.016 0.000 0.217 312 A C 1.920 179.415 177.584 -0.149 0.000 1.175 312 A CA 1.357 52.981 52.037 -0.687 0.000 0.627 312 A CB -0.870 17.869 19.000 -0.435 0.000 0.815 312 A HN 0.578 nan 8.150 nan 0.000 0.443 313 Y N 0.743 120.867 120.300 -0.292 0.000 2.114 313 Y HA -0.220 4.340 4.550 0.016 0.000 0.284 313 Y C 2.439 178.209 175.900 -0.216 0.000 1.143 313 Y CA 2.130 60.055 58.100 -0.293 0.000 1.135 313 Y CB -0.425 37.601 38.460 -0.723 0.000 0.980 313 Y HN 0.255 nan 8.280 nan 0.000 0.499 314 R N -1.343 118.961 120.500 -0.328 0.000 2.091 314 R HA -0.228 4.121 4.340 0.016 0.000 0.238 314 R C 2.201 178.386 176.300 -0.192 0.000 1.136 314 R CA 1.860 57.760 56.100 -0.333 0.000 0.959 314 R CB -0.875 29.300 30.300 -0.208 0.000 0.856 314 R HN 0.522 nan 8.270 nan 0.000 0.437 315 Y N 0.900 121.105 120.300 -0.159 0.000 2.145 315 Y HA -0.225 4.331 4.550 0.010 0.000 0.286 315 Y C 2.085 177.965 175.900 -0.033 0.000 1.145 315 Y CA 1.441 59.537 58.100 -0.006 0.000 1.148 315 Y CB -0.169 38.433 38.460 0.236 0.000 0.981 315 Y HN -0.228 nan 8.280 nan 0.000 0.507 316 V N 0.101 120.069 119.914 0.090 0.000 2.307 316 V HA -0.314 3.815 4.120 0.016 0.000 0.245 316 V C 2.602 178.601 176.094 -0.158 0.000 1.045 316 V CA 2.470 64.774 62.300 0.007 0.000 1.024 316 V CB -1.378 30.505 31.823 0.101 0.000 0.651 316 V HN 0.707 nan 8.190 nan 0.000 0.449 317 T N -1.579 112.799 114.554 -0.292 0.000 2.788 317 T HA -0.134 4.226 4.350 0.016 0.000 0.268 317 T C 0.865 175.414 174.700 -0.253 0.000 1.044 317 T CA 0.967 62.871 62.100 -0.328 0.000 1.139 317 T CB -0.198 68.312 68.868 -0.597 0.000 0.867 317 T HN 0.576 nan 8.240 nan 0.000 0.454 318 E N 0.000 120.040 120.200 -0.266 0.000 2.725 318 E HA 0.000 4.359 4.350 0.016 0.000 0.291 318 E CA 0.000 56.267 56.400 -0.222 0.000 0.976 318 E CB 0.000 29.579 29.700 -0.202 0.000 0.812 318 E HN 0.000 nan 8.360 nan 0.000 0.440