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 3lkb_1_A DATA FIRST_RESID 3 DATA SEQUENCE LGQQQVTLFW SGAITGPTSD AGAPYGAAVE DYCKWANERK LVPGVVFNCV DATA SEQUENCE VRDDQYNNAN TQRFFEEAVD RFKIPVFLSY ATGANLQLKP LIQELRIPTI DATA SEQUENCE PASMHIELID PPNNDYIFLP TTSYSEQVVA LLEYIAREKK GAKVALVVHP DATA SEQUENCE SPFGRAPVED ARKAARELGL QIVDVQEVGS GNLDNTALLK RFEQAGVEYV DATA SEQUENCE VHQNVAGPVA NILKDAKRLG LKMRHLGAHY TGGPDLIALA GDAAEGFLWA DATA SEQUENCE TSFYMAHEDT PGIRLQKEIG RKYGRPENFI ESVNYTNGML AAAIAVEAIR DATA SEQUENCE RAQERFKRIT NETVYQAIVG MNGPNAFKPG FAVSTKQGVE IDFTKSEHTG DATA SEQUENCE AEGLRILEAK GGRFVPVTEP FTSALFRKVH YG 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.863 176.870 -0.011 0.000 1.165 3 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 3 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 4 G N 3.230 112.022 108.800 -0.013 0.000 2.698 4 G HA2 -0.160 3.800 3.960 0.000 0.000 0.225 4 G HA3 -0.160 3.800 3.960 0.000 0.000 0.225 4 G C -0.765 174.120 174.900 -0.025 0.000 1.345 4 G CA -0.244 44.845 45.100 -0.017 0.000 0.871 4 G HN 0.774 nan 8.290 nan 0.000 0.540 5 Q N 0.701 120.483 119.800 -0.029 0.000 2.300 5 Q HA 0.338 4.678 4.340 0.000 0.000 0.280 5 Q C 0.822 176.796 176.000 -0.044 0.000 1.033 5 Q CA 0.795 56.573 55.803 -0.041 0.000 0.903 5 Q CB 0.452 29.167 28.738 -0.038 0.000 1.195 5 Q HN 0.668 nan 8.270 nan 0.000 0.386 6 Q N 1.550 121.313 119.800 -0.062 0.000 2.348 6 Q HA 0.395 4.735 4.340 0.000 0.000 0.271 6 Q C -1.085 174.863 176.000 -0.086 0.000 1.067 6 Q CA -0.984 54.783 55.803 -0.060 0.000 0.839 6 Q CB 1.664 30.371 28.738 -0.053 0.000 1.354 6 Q HN 0.493 nan 8.270 nan 0.000 0.447 7 Q N 1.362 121.128 119.800 -0.055 0.000 2.256 7 Q HA 0.469 4.809 4.340 0.000 0.000 0.254 7 Q C -1.523 174.447 176.000 -0.050 0.000 0.916 7 Q CA -0.551 55.222 55.803 -0.051 0.000 0.932 7 Q CB 1.486 30.225 28.738 0.002 0.000 1.207 7 Q HN 0.578 nan 8.270 nan 0.000 0.426 8 V N 3.575 123.431 119.914 -0.096 0.000 2.531 8 V HA 0.310 4.430 4.120 0.000 0.000 0.301 8 V C -0.420 175.745 176.094 0.119 0.000 1.034 8 V CA -0.717 61.565 62.300 -0.031 0.000 0.865 8 V CB 2.167 33.904 31.823 -0.144 0.000 0.995 8 V HN 0.831 nan 8.190 nan 0.000 0.424 9 T N 6.185 120.837 114.554 0.164 0.000 2.771 9 T HA 0.476 4.826 4.350 0.000 0.000 0.291 9 T C -0.475 174.382 174.700 0.261 0.000 0.954 9 T CA -0.086 62.118 62.100 0.173 0.000 1.045 9 T CB 0.834 69.757 68.868 0.092 0.000 0.917 9 T HN 0.309 nan 8.240 nan 0.000 0.484 10 L N 5.344 126.730 121.223 0.272 0.000 2.276 10 L HA 0.600 4.940 4.340 0.000 0.000 0.286 10 L C -1.096 175.946 176.870 0.287 0.000 1.024 10 L CA -0.825 54.180 54.840 0.275 0.000 0.826 10 L CB 0.269 42.436 42.059 0.180 0.000 1.211 10 L HN 0.624 nan 8.230 nan 0.000 0.422 11 F N 5.343 125.413 119.950 0.199 0.000 2.467 11 F HA 0.577 5.104 4.527 0.000 0.000 0.336 11 F C -1.481 174.560 175.800 0.402 0.000 1.123 11 F CA -0.705 57.426 58.000 0.218 0.000 0.964 11 F CB 1.046 40.141 39.000 0.158 0.000 1.136 11 F HN 0.560 nan 8.300 nan 0.000 0.447 12 W N 6.196 127.196 121.300 -0.499 0.000 2.736 12 W HA 0.647 5.307 4.660 0.000 0.000 0.335 12 W C -1.638 174.472 176.519 -0.682 0.000 1.059 12 W CA -0.885 56.197 57.345 -0.438 0.000 1.226 12 W CB 1.979 31.357 29.460 -0.136 0.000 1.416 12 W HN 0.614 nan 8.180 nan 0.000 0.505 13 S N 4.383 119.377 115.700 -1.177 0.000 2.605 13 S HA 0.887 5.357 4.470 0.000 0.000 0.308 13 S C -0.559 173.160 174.600 -1.467 0.000 1.113 13 S CA 0.167 57.790 58.200 -0.962 0.000 1.049 13 S CB 0.658 63.735 63.200 -0.205 0.000 1.001 13 S HN 1.176 nan 8.310 nan 0.000 0.480 14 G N 1.792 109.603 108.800 -1.649 0.000 2.489 14 G HA2 0.619 4.579 3.960 0.000 0.000 0.305 14 G HA3 0.619 4.579 3.960 0.000 0.000 0.305 14 G C -1.147 173.322 174.900 -0.717 0.000 1.311 14 G CA -0.146 44.080 45.100 -1.458 0.000 0.813 14 G HN 1.173 nan 8.290 nan 0.000 0.480 15 A N 0.147 122.556 122.820 -0.685 0.000 2.923 15 A HA 0.578 4.898 4.320 0.000 0.000 0.306 15 A C 1.158 178.708 177.584 -0.057 0.000 1.542 15 A CA -0.440 51.482 52.037 -0.192 0.000 1.225 15 A CB -0.638 18.352 19.000 -0.016 0.000 1.147 15 A HN 0.540 nan 8.150 nan 0.000 0.542 16 I N 1.060 121.682 120.570 0.086 0.000 2.394 16 I HA -0.086 4.084 4.170 0.000 0.000 0.251 16 I C 1.603 177.770 176.117 0.083 0.000 1.136 16 I CA 1.720 63.095 61.300 0.125 0.000 1.425 16 I CB 0.044 38.141 38.000 0.162 0.000 1.079 16 I HN 0.698 nan 8.210 nan 0.000 0.425 17 T N -2.533 112.063 114.554 0.069 0.000 2.831 17 T HA 0.744 5.094 4.350 0.000 0.000 0.287 17 T C 0.133 174.867 174.700 0.056 0.000 1.070 17 T CA -0.234 61.902 62.100 0.060 0.000 1.010 17 T CB 1.621 70.528 68.868 0.065 0.000 1.264 17 T HN 0.439 nan 8.240 nan 0.000 0.532 18 G N 1.084 109.914 108.800 0.051 0.000 2.681 18 G HA2 -0.000 3.960 3.960 0.000 0.000 0.220 18 G HA3 -0.000 3.960 3.960 0.000 0.000 0.220 18 G C -2.945 171.967 174.900 0.019 0.000 1.353 18 G CA -0.607 44.527 45.100 0.056 0.000 0.872 18 G HN 0.883 nan 8.290 nan 0.000 0.557 19 P HA 0.361 nan 4.420 nan 0.000 0.265 19 P C 0.720 177.831 177.300 -0.315 0.000 1.193 19 P CA 1.707 64.754 63.100 -0.088 0.000 0.765 19 P CB 0.623 32.301 31.700 -0.036 0.000 0.823 20 T N 0.432 114.825 114.554 -0.268 0.000 5.979 20 T HA -0.189 4.161 4.350 0.000 0.000 0.273 20 T C 1.316 175.924 174.700 -0.153 0.000 2.195 20 T CA 1.579 63.465 62.100 -0.357 0.000 3.693 20 T CB -1.993 66.403 68.868 -0.787 0.000 0.944 20 T HN 0.631 nan 8.240 nan 0.000 1.117 21 S N 0.802 116.451 115.700 -0.084 0.000 2.507 21 S HA -0.094 4.376 4.470 0.000 0.000 0.235 21 S C 1.416 176.003 174.600 -0.023 0.000 0.988 21 S CA 1.203 59.386 58.200 -0.028 0.000 0.944 21 S CB -0.100 63.102 63.200 0.003 0.000 0.762 21 S HN 0.539 nan 8.310 nan 0.000 0.526 22 D N 2.341 122.717 120.400 -0.041 0.000 2.190 22 D HA -0.074 4.567 4.640 0.000 0.000 0.200 22 D C 1.946 178.214 176.300 -0.052 0.000 0.992 22 D CA 1.668 55.636 54.000 -0.053 0.000 0.854 22 D CB -0.283 40.486 40.800 -0.053 0.000 0.936 22 D HN 0.663 nan 8.370 nan 0.000 0.462 23 A N 0.057 122.872 122.820 -0.009 0.000 1.963 23 A HA 0.301 4.621 4.320 0.000 0.000 0.207 23 A C 2.270 179.935 177.584 0.135 0.000 1.243 23 A CA 0.981 53.069 52.037 0.085 0.000 0.728 23 A CB -0.424 18.627 19.000 0.085 0.000 0.895 23 A HN 0.238 nan 8.150 nan 0.000 0.467 24 G N 0.044 108.902 108.800 0.097 0.000 2.422 24 G HA2 0.068 4.028 3.960 0.000 0.000 0.218 24 G HA3 0.068 4.028 3.960 0.000 0.000 0.218 24 G C 1.628 176.553 174.900 0.041 0.000 1.140 24 G CA 1.416 46.518 45.100 0.003 0.000 0.775 24 G HN 0.689 nan 8.290 nan 0.000 0.545 25 A N 1.878 124.721 122.820 0.040 0.000 1.845 25 A HA 0.025 4.345 4.320 0.000 0.000 0.215 25 A C 0.981 178.637 177.584 0.120 0.000 1.195 25 A CA 1.985 54.086 52.037 0.106 0.000 0.616 25 A CB -1.169 17.931 19.000 0.167 0.000 0.832 25 A HN 0.393 nan 8.150 nan 0.000 0.443 26 P HA -0.183 nan 4.420 nan 0.000 0.217 26 P C 1.480 178.823 177.300 0.071 0.000 1.150 26 P CA 1.374 64.388 63.100 -0.144 0.000 0.832 26 P CB -0.255 31.164 31.700 -0.469 0.000 0.787 27 Y N 1.493 121.720 120.300 -0.123 0.000 2.097 27 Y HA -0.152 4.398 4.550 0.000 0.000 0.282 27 Y C 2.716 178.270 175.900 -0.577 0.000 1.152 27 Y CA 2.295 60.248 58.100 -0.246 0.000 1.136 27 Y CB -1.020 37.390 38.460 -0.083 0.000 0.975 27 Y HN -0.072 nan 8.280 nan 0.000 0.498 28 G N -0.541 107.952 108.800 -0.511 0.000 2.418 28 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 28 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 28 G C 1.768 176.406 174.900 -0.436 0.000 1.158 28 G CA 0.915 45.401 45.100 -1.022 0.000 0.771 28 G HN 0.587 nan 8.290 nan 0.000 0.545 29 A N 1.189 123.942 122.820 -0.111 0.000 1.902 29 A HA 0.265 4.585 4.320 0.000 0.000 0.217 29 A C 2.821 180.426 177.584 0.035 0.000 1.181 29 A CA 2.243 54.327 52.037 0.079 0.000 0.623 29 A CB -0.790 18.439 19.000 0.381 0.000 0.818 29 A HN 0.796 nan 8.150 nan 0.000 0.443 30 A N -0.578 122.156 122.820 -0.144 0.000 1.933 30 A HA 0.004 4.324 4.320 0.000 0.000 0.218 30 A C 2.226 179.572 177.584 -0.397 0.000 1.175 30 A CA 1.788 53.485 52.037 -0.567 0.000 0.628 30 A CB -0.871 17.532 19.000 -0.995 0.000 0.814 30 A HN 0.381 nan 8.150 nan 0.000 0.444 31 V N -0.125 119.530 119.914 -0.432 0.000 2.295 31 V HA -0.268 3.852 4.120 0.000 0.000 0.246 31 V C 2.521 178.524 176.094 -0.151 0.000 1.049 31 V CA 2.329 64.436 62.300 -0.320 0.000 1.024 31 V CB -0.705 30.873 31.823 -0.407 0.000 0.648 31 V HN 0.782 nan 8.190 nan 0.000 0.447 32 E N 0.022 120.131 120.200 -0.153 0.000 2.077 32 E HA -0.268 4.083 4.350 0.000 0.000 0.193 32 E C 1.866 178.404 176.600 -0.103 0.000 0.989 32 E CA 1.662 58.002 56.400 -0.101 0.000 0.800 32 E CB -0.076 29.567 29.700 -0.094 0.000 0.746 32 E HN 0.601 nan 8.360 nan 0.000 0.452 33 D N -0.406 119.955 120.400 -0.066 0.000 2.097 33 D HA -0.181 4.459 4.640 0.000 0.000 0.195 33 D C 1.643 178.006 176.300 0.104 0.000 0.989 33 D CA 0.978 54.970 54.000 -0.013 0.000 0.827 33 D CB -0.490 40.443 40.800 0.222 0.000 0.966 33 D HN 0.278 nan 8.370 nan 0.000 0.456 34 Y N 0.783 121.062 120.300 -0.034 0.000 2.181 34 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 34 Y C 2.514 178.458 175.900 0.073 0.000 1.146 34 Y CA 1.069 59.190 58.100 0.034 0.000 1.164 34 Y CB -0.481 37.916 38.460 -0.105 0.000 0.982 34 Y HN 0.066 nan 8.280 nan 0.000 0.515 35 C N 0.491 119.803 119.300 0.020 0.000 2.425 35 C HA -0.153 4.307 4.460 0.000 0.000 0.277 35 C C 2.748 177.710 174.990 -0.047 0.000 1.280 35 C CA 1.674 60.636 59.018 -0.094 0.000 1.744 35 C CB -1.193 26.507 27.740 -0.068 0.000 1.989 35 C HN 0.600 nan 8.230 nan 0.000 0.491 36 K N -0.941 119.431 120.400 -0.047 0.000 2.025 36 K HA -0.179 4.141 4.320 0.000 0.000 0.207 36 K C 1.815 178.480 176.600 0.108 0.000 1.049 36 K CA 2.016 58.264 56.287 -0.065 0.000 0.933 36 K CB -0.488 31.769 32.500 -0.405 0.000 0.714 36 K HN 0.710 nan 8.250 nan 0.000 0.438 37 W N 0.992 122.292 121.300 0.001 0.000 2.363 37 W HA -0.173 4.487 4.660 -0.000 0.000 0.296 37 W C 1.934 178.379 176.519 -0.124 0.000 1.212 37 W CA 2.106 59.455 57.345 0.005 0.000 1.260 37 W CB -0.418 29.011 29.460 -0.051 0.000 1.131 37 W HN 0.186 nan 8.180 nan 0.000 0.530 38 A N 0.583 123.342 122.820 -0.103 0.000 1.917 38 A HA -0.306 4.014 4.320 0.000 0.000 0.219 38 A C 1.912 179.475 177.584 -0.035 0.000 1.182 38 A CA 2.224 54.184 52.037 -0.128 0.000 0.633 38 A CB -1.060 17.861 19.000 -0.132 0.000 0.819 38 A HN 0.424 nan 8.150 nan 0.000 0.448 39 N N -0.011 118.713 118.700 0.041 0.000 2.106 39 N HA -0.117 4.623 4.740 0.000 0.000 0.188 39 N C 1.669 177.151 175.510 -0.047 0.000 1.029 39 N CA 1.516 54.594 53.050 0.048 0.000 0.848 39 N CB -0.439 38.096 38.487 0.079 0.000 1.007 39 N HN 0.620 nan 8.380 nan 0.000 0.423 40 E N 0.609 120.758 120.200 -0.085 0.000 2.110 40 E HA -0.092 4.258 4.350 0.000 0.000 0.193 40 E C 1.219 177.671 176.600 -0.247 0.000 0.988 40 E CA 0.783 57.109 56.400 -0.123 0.000 0.804 40 E CB 0.002 29.659 29.700 -0.071 0.000 0.745 40 E HN 0.319 nan 8.360 nan 0.000 0.458 41 R N 0.727 120.961 120.500 -0.444 0.000 2.334 41 R HA 0.122 4.462 4.340 0.000 0.000 0.216 41 R C 0.194 176.320 176.300 -0.290 0.000 0.905 41 R CA -0.118 55.686 56.100 -0.493 0.000 1.064 41 R CB 0.006 29.707 30.300 -0.998 0.000 1.046 41 R HN 0.004 nan 8.270 nan 0.000 0.508 42 K N 0.837 121.126 120.400 -0.186 0.000 3.278 42 K HA -0.162 4.159 4.320 0.000 0.000 0.270 42 K C 0.713 177.275 176.600 -0.064 0.000 0.955 42 K CA -0.030 56.204 56.287 -0.087 0.000 0.723 42 K CB -1.088 31.371 32.500 -0.070 0.000 1.382 42 K HN -0.016 nan 8.250 nan 0.000 0.461 43 L N -0.401 120.784 121.223 -0.063 0.000 2.127 43 L HA -0.104 4.236 4.340 0.000 0.000 0.211 43 L C 1.058 177.976 176.870 0.080 0.000 1.089 43 L CA 1.796 56.639 54.840 0.005 0.000 0.757 43 L CB -0.173 41.909 42.059 0.038 0.000 0.899 43 L HN 0.412 nan 8.230 nan 0.000 0.434 44 V N -2.615 117.372 119.914 0.122 0.000 2.326 44 V HA 0.524 4.644 4.120 0.000 0.000 0.281 44 V C -2.571 173.533 176.094 0.017 0.000 1.015 44 V CA -2.267 60.090 62.300 0.095 0.000 0.823 44 V CB 0.839 32.758 31.823 0.159 0.000 1.009 44 V HN -0.025 nan 8.190 nan 0.000 0.436 45 P HA 0.390 nan 4.420 nan 0.000 0.267 45 P C 1.059 178.341 177.300 -0.030 0.000 1.205 45 P CA 1.491 64.582 63.100 -0.014 0.000 0.765 45 P CB 0.957 32.653 31.700 -0.007 0.000 0.828 46 G N 1.248 110.022 108.800 -0.044 0.000 2.141 46 G HA2 -0.159 3.801 3.960 0.000 0.000 0.242 46 G HA3 -0.159 3.801 3.960 0.000 0.000 0.242 46 G C -0.185 174.660 174.900 -0.092 0.000 0.982 46 G CA -0.213 44.855 45.100 -0.053 0.000 0.662 46 G HN 0.549 nan 8.290 nan 0.000 0.527 47 V N 0.813 120.643 119.914 -0.140 0.000 2.483 47 V HA 0.673 4.793 4.120 0.000 0.000 0.297 47 V C 0.318 176.232 176.094 -0.300 0.000 1.027 47 V CA -0.376 61.763 62.300 -0.267 0.000 0.855 47 V CB 1.926 33.492 31.823 -0.427 0.000 0.995 47 V HN 1.147 nan 8.190 nan 0.000 0.424 48 V N 3.731 123.498 119.914 -0.245 0.000 2.394 48 V HA 0.655 4.775 4.120 0.000 0.000 0.282 48 V C -0.664 175.304 176.094 -0.210 0.000 1.031 48 V CA -0.286 61.916 62.300 -0.164 0.000 0.881 48 V CB 1.041 32.832 31.823 -0.053 0.000 0.982 48 V HN 0.543 nan 8.190 nan 0.000 0.451 49 F N 4.652 124.611 119.950 0.014 0.000 2.467 49 F HA 0.386 4.913 4.527 -0.000 0.000 0.362 49 F C 0.795 176.603 175.800 0.014 0.000 1.090 49 F CA 0.041 58.056 58.000 0.025 0.000 1.202 49 F CB 0.660 39.681 39.000 0.035 0.000 1.113 49 F HN 0.717 nan 8.300 nan 0.000 0.541 50 N N 3.154 121.957 118.700 0.170 0.000 2.406 50 N HA 0.121 4.861 4.740 0.000 0.000 0.251 50 N C -1.239 174.322 175.510 0.085 0.000 1.069 50 N CA -0.315 52.790 53.050 0.092 0.000 0.947 50 N CB 0.713 39.231 38.487 0.051 0.000 1.111 50 N HN 0.664 nan 8.380 nan 0.000 0.497 51 C N 5.466 124.799 119.300 0.054 0.000 2.281 51 C HA 0.567 5.027 4.460 0.000 0.000 0.336 51 C C -0.536 174.451 174.990 -0.004 0.000 1.217 51 C CA -0.474 58.568 59.018 0.041 0.000 1.730 51 C CB -1.507 26.244 27.740 0.018 0.000 2.338 51 C HN 0.477 nan 8.230 nan 0.000 0.521 52 V N 7.458 127.380 119.914 0.013 0.000 2.350 52 V HA 0.409 4.529 4.120 0.000 0.000 0.285 52 V C -0.178 175.964 176.094 0.080 0.000 1.014 52 V CA -0.348 61.954 62.300 0.002 0.000 0.831 52 V CB 1.447 33.203 31.823 -0.110 0.000 1.000 52 V HN 0.667 nan 8.190 nan 0.000 0.433 53 V N 6.629 126.577 119.914 0.056 0.000 2.326 53 V HA 0.518 4.638 4.120 0.000 0.000 0.281 53 V C 0.026 176.169 176.094 0.082 0.000 1.015 53 V CA -0.656 61.729 62.300 0.141 0.000 0.823 53 V CB 1.514 33.405 31.823 0.115 0.000 1.009 53 V HN 0.752 nan 8.190 nan 0.000 0.436 54 R N 2.473 122.965 120.500 -0.012 0.000 2.460 54 R HA 0.406 4.746 4.340 0.000 0.000 0.303 54 R C -0.879 175.376 176.300 -0.075 0.000 0.968 54 R CA -0.817 55.157 56.100 -0.209 0.000 0.889 54 R CB 2.160 32.089 30.300 -0.618 0.000 1.123 54 R HN 0.619 nan 8.270 nan 0.000 0.455 55 D N 2.095 122.503 120.400 0.013 0.000 2.365 55 D HA 0.018 4.658 4.640 0.000 0.000 0.237 55 D C 0.285 176.720 176.300 0.224 0.000 1.190 55 D CA -0.343 53.713 54.000 0.094 0.000 0.867 55 D CB 0.762 41.629 40.800 0.113 0.000 1.050 55 D HN 0.467 nan 8.370 nan 0.000 0.491 56 D N 2.367 122.878 120.400 0.185 0.000 2.339 56 D HA -0.075 4.565 4.640 0.000 0.000 0.217 56 D C 0.353 176.732 176.300 0.131 0.000 1.050 56 D CA 0.059 54.203 54.000 0.241 0.000 0.856 56 D CB -0.331 40.560 40.800 0.151 0.000 0.922 56 D HN 0.506 nan 8.370 nan 0.000 0.518 57 Q N -1.324 118.547 119.800 0.118 0.000 2.437 57 Q HA -0.318 4.022 4.340 0.000 0.000 0.274 57 Q C -0.613 175.525 176.000 0.230 0.000 1.165 57 Q CA 0.728 56.613 55.803 0.137 0.000 0.925 57 Q CB -2.100 26.709 28.738 0.119 0.000 1.327 57 Q HN 0.484 nan 8.270 nan 0.000 0.505 58 Y N -1.765 118.557 120.300 0.036 0.000 4.490 58 Y HA -0.250 4.300 4.550 0.000 0.000 0.233 58 Y C -0.197 175.731 175.900 0.047 0.000 1.101 58 Y CA 1.246 59.385 58.100 0.065 0.000 2.010 58 Y CB -1.174 37.338 38.460 0.086 0.000 1.622 58 Y HN 0.497 nan 8.280 nan 0.000 0.675 59 N N 1.472 120.199 118.700 0.046 0.000 2.457 59 N HA 0.185 4.925 4.740 0.000 0.000 0.250 59 N C 0.790 176.259 175.510 -0.069 0.000 0.982 59 N CA 0.129 53.172 53.050 -0.011 0.000 0.941 59 N CB 0.581 39.075 38.487 0.011 0.000 1.120 59 N HN 0.201 nan 8.380 nan 0.000 0.505 60 N N 2.864 121.507 118.700 -0.093 0.000 2.192 60 N HA -0.165 4.575 4.740 0.000 0.000 0.188 60 N C 1.379 176.847 175.510 -0.071 0.000 1.013 60 N CA 1.372 54.369 53.050 -0.088 0.000 0.863 60 N CB -0.211 38.227 38.487 -0.082 0.000 0.990 60 N HN 0.686 nan 8.380 nan 0.000 0.430 61 A N 1.426 124.201 122.820 -0.075 0.000 1.898 61 A HA -0.115 4.205 4.320 0.000 0.000 0.216 61 A C 2.043 179.522 177.584 -0.176 0.000 1.181 61 A CA 1.214 53.196 52.037 -0.091 0.000 0.620 61 A CB -0.391 18.567 19.000 -0.071 0.000 0.819 61 A HN 0.220 nan 8.150 nan 0.000 0.442 62 N N 0.117 118.680 118.700 -0.228 0.000 2.069 62 N HA -0.119 4.621 4.740 0.000 0.000 0.191 62 N C 1.735 176.924 175.510 -0.535 0.000 1.031 62 N CA 2.047 54.797 53.050 -0.501 0.000 0.852 62 N CB -1.056 37.201 38.487 -0.383 0.000 1.018 62 N HN 0.492 nan 8.380 nan 0.000 0.423 63 T N 1.239 115.691 114.554 -0.169 0.000 2.720 63 T HA -0.184 4.166 4.350 0.000 0.000 0.268 63 T C 1.894 176.659 174.700 0.108 0.000 1.037 63 T CA 1.193 63.320 62.100 0.046 0.000 1.144 63 T CB -0.173 68.729 68.868 0.056 0.000 0.864 63 T HN 0.364 nan 8.240 nan 0.000 0.444 64 Q N 0.563 120.377 119.800 0.024 0.000 2.079 64 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 64 Q C 2.612 178.656 176.000 0.074 0.000 0.974 64 Q CA 0.980 56.835 55.803 0.086 0.000 0.840 64 Q CB -0.034 28.725 28.738 0.035 0.000 0.898 64 Q HN 0.279 nan 8.270 nan 0.000 0.430 65 R N -0.250 120.210 120.500 -0.068 0.000 2.075 65 R HA -0.131 4.209 4.340 0.000 0.000 0.232 65 R C 1.913 178.255 176.300 0.071 0.000 1.126 65 R CA 1.311 57.364 56.100 -0.077 0.000 0.963 65 R CB -0.325 29.854 30.300 -0.203 0.000 0.858 65 R HN 0.278 nan 8.270 nan 0.000 0.435 66 F N 0.094 120.130 119.950 0.143 0.000 2.234 66 F HA -0.122 4.405 4.527 0.000 0.000 0.299 66 F C 2.142 178.004 175.800 0.103 0.000 1.087 66 F CA 0.438 58.565 58.000 0.212 0.000 1.340 66 F CB -1.074 38.162 39.000 0.392 0.000 1.031 66 F HN 0.019 nan 8.300 nan 0.000 0.500 67 F N 1.283 121.307 119.950 0.123 0.000 2.146 67 F HA -0.104 4.423 4.527 0.000 0.000 0.298 67 F C 2.169 177.810 175.800 -0.265 0.000 1.096 67 F CA 1.499 59.359 58.000 -0.232 0.000 1.275 67 F CB -0.639 38.194 39.000 -0.278 0.000 1.008 67 F HN -0.001 nan 8.300 nan 0.000 0.480 68 E N 0.008 120.081 120.200 -0.212 0.000 2.077 68 E HA -0.263 4.087 4.350 0.000 0.000 0.193 68 E C 2.205 178.636 176.600 -0.282 0.000 0.989 68 E CA 1.379 57.597 56.400 -0.304 0.000 0.800 68 E CB -0.395 29.225 29.700 -0.133 0.000 0.746 68 E HN 0.588 nan 8.360 nan 0.000 0.452 69 E N 0.921 121.027 120.200 -0.156 0.000 2.038 69 E HA -0.242 4.108 4.350 0.000 0.000 0.195 69 E C 2.050 178.524 176.600 -0.210 0.000 1.000 69 E CA 1.260 57.583 56.400 -0.128 0.000 0.803 69 E CB -0.135 29.585 29.700 0.034 0.000 0.750 69 E HN 0.208 nan 8.360 nan 0.000 0.448 70 A N 1.081 123.710 122.820 -0.318 0.000 2.019 70 A HA -0.108 4.212 4.320 0.000 0.000 0.219 70 A C 2.357 179.725 177.584 -0.359 0.000 1.164 70 A CA 1.457 53.265 52.037 -0.381 0.000 0.644 70 A CB -0.628 17.565 19.000 -1.345 0.000 0.805 70 A HN 0.319 nan 8.150 nan 0.000 0.449 71 V N -0.298 119.304 119.914 -0.520 0.000 2.346 71 V HA -0.148 3.972 4.120 0.000 0.000 0.244 71 V C 1.987 177.908 176.094 -0.288 0.000 1.037 71 V CA 2.543 64.575 62.300 -0.446 0.000 1.029 71 V CB -0.345 31.084 31.823 -0.657 0.000 0.663 71 V HN 0.648 nan 8.190 nan 0.000 0.454 72 D N -0.603 119.624 120.400 -0.288 0.000 2.117 72 D HA -0.150 4.490 4.640 0.000 0.000 0.198 72 D C 2.252 178.409 176.300 -0.239 0.000 0.982 72 D CA 1.366 55.230 54.000 -0.228 0.000 0.828 72 D CB 0.218 40.896 40.800 -0.205 0.000 0.967 72 D HN 0.478 nan 8.370 nan 0.000 0.464 73 R N -1.313 118.990 120.500 -0.329 0.000 2.167 73 R HA 0.080 4.420 4.340 0.000 0.000 0.201 73 R C 1.787 177.755 176.300 -0.554 0.000 1.024 73 R CA 0.236 56.040 56.100 -0.493 0.000 1.053 73 R CB 0.072 29.944 30.300 -0.714 0.000 0.987 73 R HN 0.121 nan 8.270 nan 0.000 0.493 74 F N 1.413 121.284 119.950 -0.130 0.000 2.727 74 F HA 0.215 4.742 4.527 0.000 0.000 0.302 74 F C 0.359 176.112 175.800 -0.078 0.000 1.097 74 F CA -0.163 57.782 58.000 -0.091 0.000 1.330 74 F CB 0.390 39.338 39.000 -0.086 0.000 1.084 74 F HN -0.253 nan 8.300 nan 0.000 0.578 75 K N 1.167 121.566 120.400 -0.001 0.000 3.035 75 K HA -0.236 4.084 4.320 0.000 0.000 0.262 75 K C 0.007 176.623 176.600 0.026 0.000 1.024 75 K CA 0.620 56.897 56.287 -0.017 0.000 0.748 75 K CB -2.710 29.784 32.500 -0.010 0.000 1.247 75 K HN 0.628 nan 8.250 nan 0.000 0.482 76 I N -1.563 119.029 120.570 0.036 0.000 2.752 76 I HA 0.036 4.206 4.170 0.000 0.000 0.289 76 I C -0.503 175.675 176.117 0.101 0.000 1.197 76 I CA -1.038 60.324 61.300 0.103 0.000 1.432 76 I CB 0.388 38.477 38.000 0.147 0.000 1.359 76 I HN -0.118 nan 8.210 nan 0.000 0.571 77 P HA 0.144 nan 4.420 nan 0.000 0.251 77 P C -0.031 177.376 177.300 0.178 0.000 1.223 77 P CA 0.388 63.563 63.100 0.125 0.000 0.796 77 P CB 0.519 32.288 31.700 0.115 0.000 1.068 78 V N -0.308 119.753 119.914 0.246 0.000 3.178 78 V HA 0.467 4.587 4.120 0.000 0.000 0.302 78 V C -1.398 174.979 176.094 0.472 0.000 1.262 78 V CA -0.778 61.710 62.300 0.313 0.000 1.030 78 V CB 2.605 34.584 31.823 0.259 0.000 1.074 78 V HN -0.120 nan 8.190 nan 0.000 0.438 79 F N 3.352 123.487 119.950 0.309 0.000 2.539 79 F HA 0.691 5.218 4.527 0.000 0.000 0.328 79 F C -1.007 174.956 175.800 0.272 0.000 1.148 79 F CA -1.725 56.506 58.000 0.384 0.000 0.940 79 F CB 1.291 40.521 39.000 0.384 0.000 1.194 79 F HN 0.374 nan 8.300 nan 0.000 0.438 80 L N 6.674 128.110 121.223 0.354 0.000 2.261 80 L HA 0.422 4.762 4.340 0.000 0.000 0.289 80 L C 0.373 177.107 176.870 -0.226 0.000 1.059 80 L CA -0.262 54.670 54.840 0.152 0.000 0.816 80 L CB 0.661 42.952 42.059 0.386 0.000 1.191 80 L HN 0.740 nan 8.230 nan 0.000 0.431 81 S N 2.103 117.482 115.700 -0.535 0.000 2.798 81 S HA 0.551 5.021 4.470 0.000 0.000 0.312 81 S C -0.187 174.241 174.600 -0.287 0.000 1.122 81 S CA -0.439 57.282 58.200 -0.798 0.000 0.949 81 S CB 2.115 64.574 63.200 -1.235 0.000 1.235 81 S HN 0.510 nan 8.310 nan 0.000 0.552 82 Y N 0.194 120.222 120.300 -0.454 0.000 3.120 82 Y HA 0.664 5.214 4.550 0.000 0.000 0.144 82 Y C 0.686 176.442 175.900 -0.241 0.000 0.878 82 Y CA 0.327 58.219 58.100 -0.345 0.000 1.877 82 Y CB -0.277 37.917 38.460 -0.443 0.000 1.311 82 Y HN 0.979 nan 8.280 nan 0.000 0.312 83 A N 0.947 123.602 122.820 -0.276 0.000 2.462 83 A HA 0.253 4.573 4.320 0.000 0.000 0.243 83 A C 1.163 178.614 177.584 -0.222 0.000 1.076 83 A CA 0.691 52.516 52.037 -0.353 0.000 0.773 83 A CB -0.108 18.637 19.000 -0.425 0.000 1.010 83 A HN 0.645 nan 8.150 nan 0.000 0.493 84 T N 2.695 117.175 114.554 -0.124 0.000 2.684 84 T HA -0.138 4.212 4.350 0.000 0.000 0.267 84 T C 2.078 176.787 174.700 0.015 0.000 1.036 84 T CA 2.201 64.328 62.100 0.046 0.000 1.148 84 T CB -0.437 68.560 68.868 0.215 0.000 0.863 84 T HN 0.917 nan 8.240 nan 0.000 0.436 85 G N 0.871 109.636 108.800 -0.059 0.000 2.418 85 G HA2 -0.010 3.950 3.960 0.000 0.000 0.217 85 G HA3 -0.010 3.950 3.960 0.000 0.000 0.217 85 G C 1.816 176.672 174.900 -0.074 0.000 1.158 85 G CA 0.908 45.973 45.100 -0.059 0.000 0.771 85 G HN 0.584 nan 8.290 nan 0.000 0.545 86 A N 1.346 124.088 122.820 -0.130 0.000 1.873 86 A HA -0.055 4.266 4.320 0.000 0.000 0.215 86 A C 2.210 179.765 177.584 -0.047 0.000 1.186 86 A CA 1.937 53.920 52.037 -0.089 0.000 0.616 86 A CB -0.608 18.331 19.000 -0.102 0.000 0.823 86 A HN 0.404 nan 8.150 nan 0.000 0.442 87 N N 0.056 118.721 118.700 -0.059 0.000 2.069 87 N HA -0.116 4.624 4.740 0.000 0.000 0.191 87 N C 1.578 177.082 175.510 -0.009 0.000 1.031 87 N CA 1.516 54.539 53.050 -0.044 0.000 0.852 87 N CB -0.423 38.026 38.487 -0.063 0.000 1.018 87 N HN 0.458 nan 8.380 nan 0.000 0.423 88 L N 0.584 121.814 121.223 0.012 0.000 2.013 88 L HA -0.287 4.054 4.340 0.000 0.000 0.212 88 L C 2.537 179.418 176.870 0.018 0.000 1.073 88 L CA 1.490 56.346 54.840 0.027 0.000 0.753 88 L CB -0.437 41.656 42.059 0.056 0.000 0.890 88 L HN 0.347 nan 8.230 nan 0.000 0.432 89 Q N -0.161 119.645 119.800 0.009 0.000 2.079 89 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 89 Q C 2.233 178.243 176.000 0.018 0.000 0.974 89 Q CA 1.173 56.983 55.803 0.011 0.000 0.840 89 Q CB 0.034 28.771 28.738 -0.001 0.000 0.898 89 Q HN 0.526 nan 8.270 nan 0.000 0.430 90 L N 0.163 121.392 121.223 0.010 0.000 2.552 90 L HA -0.061 4.279 4.340 0.000 0.000 0.227 90 L C 2.017 178.906 176.870 0.032 0.000 1.146 90 L CA 0.336 55.182 54.840 0.010 0.000 0.858 90 L CB -0.233 41.787 42.059 -0.065 0.000 0.969 90 L HN 0.106 nan 8.230 nan 0.000 0.451 91 K N 0.752 121.171 120.400 0.033 0.000 2.034 91 K HA -0.203 4.117 4.320 0.000 0.000 0.214 91 K C -0.308 176.333 176.600 0.068 0.000 1.051 91 K CA 1.845 58.161 56.287 0.049 0.000 0.931 91 K CB -1.169 31.350 32.500 0.032 0.000 0.715 91 K HN 0.249 nan 8.250 nan 0.000 0.446 92 P HA -0.187 nan 4.420 nan 0.000 0.216 92 P C 1.295 178.641 177.300 0.077 0.000 1.153 92 P CA 0.992 64.128 63.100 0.060 0.000 0.858 92 P CB 0.094 31.821 31.700 0.045 0.000 0.789 93 L N -1.069 120.211 121.223 0.095 0.000 2.109 93 L HA -0.047 4.293 4.340 0.000 0.000 0.207 93 L C 2.168 179.139 176.870 0.169 0.000 1.086 93 L CA 1.493 56.411 54.840 0.131 0.000 0.760 93 L CB -1.088 41.079 42.059 0.181 0.000 0.910 93 L HN -0.134 nan 8.230 nan 0.000 0.437 94 I N -0.784 119.890 120.570 0.174 0.000 2.127 94 I HA -0.344 3.826 4.170 0.000 0.000 0.241 94 I C 2.536 178.734 176.117 0.134 0.000 1.075 94 I CA 1.518 62.935 61.300 0.195 0.000 1.334 94 I CB -0.394 37.713 38.000 0.179 0.000 1.040 94 I HN 0.362 nan 8.210 nan 0.000 0.405 95 Q N 1.309 121.210 119.800 0.169 0.000 2.077 95 Q HA -0.302 4.038 4.340 0.000 0.000 0.206 95 Q C 2.039 178.095 176.000 0.093 0.000 0.989 95 Q CA 2.359 58.289 55.803 0.212 0.000 0.853 95 Q CB -0.298 28.540 28.738 0.167 0.000 0.907 95 Q HN 0.516 nan 8.270 nan 0.000 0.418 96 E N -0.675 119.561 120.200 0.059 0.000 2.051 96 E HA -0.183 4.167 4.350 0.000 0.000 0.192 96 E C 1.462 178.043 176.600 -0.033 0.000 0.991 96 E CA 1.443 57.855 56.400 0.020 0.000 0.799 96 E CB -0.140 29.575 29.700 0.024 0.000 0.748 96 E HN 0.504 nan 8.360 nan 0.000 0.449 97 L N -1.233 119.964 121.223 -0.043 0.000 2.611 97 L HA 0.352 4.692 4.340 0.000 0.000 0.229 97 L C 0.380 177.118 176.870 -0.220 0.000 1.137 97 L CA 0.055 54.837 54.840 -0.097 0.000 0.901 97 L CB -0.125 41.894 42.059 -0.066 0.000 1.098 97 L HN -0.024 nan 8.230 nan 0.000 0.456 98 R N 0.586 120.833 120.500 -0.421 0.000 3.416 98 R HA -0.186 4.154 4.340 0.000 0.000 0.263 98 R C -0.144 175.707 176.300 -0.748 0.000 1.053 98 R CA 1.163 56.593 56.100 -1.117 0.000 0.705 98 R CB -2.343 27.458 30.300 -0.831 0.000 1.124 98 R HN 0.790 nan 8.270 nan 0.000 0.444 99 I N -2.364 118.032 120.570 -0.290 0.000 2.321 99 I HA 0.477 4.647 4.170 0.000 0.000 0.291 99 I C -2.298 173.947 176.117 0.214 0.000 0.998 99 I CA -2.843 58.461 61.300 0.007 0.000 1.227 99 I CB 1.337 39.426 38.000 0.147 0.000 1.368 99 I HN -0.250 nan 8.210 nan 0.000 0.466 100 P HA 0.058 nan 4.420 nan 0.000 0.263 100 P C -0.839 176.689 177.300 0.380 0.000 1.175 100 P CA 0.296 63.674 63.100 0.464 0.000 0.761 100 P CB 0.481 32.404 31.700 0.372 0.000 0.794 101 T N 4.367 119.135 114.554 0.356 0.000 2.937 101 T HA 0.513 4.863 4.350 0.000 0.000 0.297 101 T C -0.161 174.620 174.700 0.135 0.000 0.991 101 T CA -0.300 61.933 62.100 0.222 0.000 0.990 101 T CB 0.407 69.377 68.868 0.170 0.000 0.991 101 T HN 0.157 nan 8.240 nan 0.000 0.440 102 I N 5.889 126.505 120.570 0.076 0.000 2.359 102 I HA 0.333 4.503 4.170 0.000 0.000 0.284 102 I C -2.417 173.721 176.117 0.035 0.000 1.018 102 I CA -2.382 58.970 61.300 0.087 0.000 1.173 102 I CB 1.669 39.741 38.000 0.119 0.000 1.326 102 I HN 0.287 nan 8.210 nan 0.000 0.462 103 P HA 0.265 nan 4.420 nan 0.000 0.286 103 P C 0.387 177.735 177.300 0.080 0.000 1.261 103 P CA -0.472 62.609 63.100 -0.031 0.000 0.821 103 P CB 1.677 33.332 31.700 -0.075 0.000 1.013 104 A N 1.953 124.806 122.820 0.055 0.000 1.969 104 A HA -0.051 4.269 4.320 0.000 0.000 0.218 104 A C 1.365 178.973 177.584 0.041 0.000 1.169 104 A CA 1.110 53.174 52.037 0.045 0.000 0.635 104 A CB -1.001 17.755 19.000 -0.407 0.000 0.810 104 A HN 0.571 nan 8.150 nan 0.000 0.445 105 S N -0.428 115.218 115.700 -0.090 0.000 2.549 105 S HA 0.294 4.764 4.470 0.000 0.000 0.286 105 S C 0.458 175.014 174.600 -0.075 0.000 1.314 105 S CA -0.128 58.071 58.200 -0.002 0.000 1.062 105 S CB -0.045 63.151 63.200 -0.008 0.000 0.865 105 S HN 0.361 nan 8.310 nan 0.000 0.498 106 M N 4.837 124.183 119.600 -0.424 0.000 2.869 106 M HA 0.194 4.674 4.480 0.000 0.000 0.338 106 M C 0.241 176.138 176.300 -0.671 0.000 1.227 106 M CA -0.129 54.788 55.300 -0.638 0.000 0.946 106 M CB -0.030 32.135 32.600 -0.724 0.000 1.299 106 M HN 0.699 nan 8.290 nan 0.000 0.518 107 H N 0.563 119.430 119.070 -0.337 0.000 2.620 107 H HA 0.137 4.693 4.556 0.000 0.000 0.313 107 H C 0.891 176.191 175.328 -0.047 0.000 1.075 107 H CA -0.471 55.551 56.048 -0.044 0.000 1.397 107 H CB 1.401 31.280 29.762 0.196 0.000 1.446 107 H HN 0.342 nan 8.280 nan 0.000 0.493 108 I N 4.428 125.021 120.570 0.039 0.000 2.361 108 I HA -0.209 3.961 4.170 0.000 0.000 0.251 108 I C 2.217 178.201 176.117 -0.221 0.000 1.133 108 I CA 1.243 62.477 61.300 -0.111 0.000 1.413 108 I CB -0.303 37.616 38.000 -0.135 0.000 1.073 108 I HN 0.726 nan 8.210 nan 0.000 0.424 109 E N 0.507 120.371 120.200 -0.561 0.000 2.219 109 E HA -0.222 4.128 4.350 0.000 0.000 0.198 109 E C 2.053 178.500 176.600 -0.254 0.000 0.998 109 E CA 1.464 57.602 56.400 -0.436 0.000 0.818 109 E CB -0.494 28.801 29.700 -0.676 0.000 0.741 109 E HN 0.602 nan 8.360 nan 0.000 0.477 110 L N -0.047 121.028 121.223 -0.247 0.000 2.131 110 L HA -0.125 4.215 4.340 0.000 0.000 0.210 110 L C 1.954 178.782 176.870 -0.069 0.000 1.092 110 L CA 1.197 55.973 54.840 -0.107 0.000 0.759 110 L CB -0.580 41.440 42.059 -0.065 0.000 0.903 110 L HN 0.291 nan 8.230 nan 0.000 0.435 111 I N -4.594 115.940 120.570 -0.060 0.000 3.904 111 I HA 0.275 4.446 4.170 0.000 0.000 0.333 111 I C -0.271 175.815 176.117 -0.052 0.000 1.361 111 I CA -0.193 61.074 61.300 -0.055 0.000 1.116 111 I CB -0.184 37.813 38.000 -0.005 0.000 1.028 111 I HN -0.132 nan 8.210 nan 0.000 0.398 112 D N 3.348 123.735 120.400 -0.023 0.000 2.229 112 D HA 0.395 5.035 4.640 0.000 0.000 0.249 112 D C -2.431 173.856 176.300 -0.022 0.000 1.027 112 D CA -1.761 52.246 54.000 0.013 0.000 0.923 112 D CB 1.127 41.954 40.800 0.044 0.000 1.174 112 D HN 0.007 nan 8.370 nan 0.000 0.443 113 P HA 0.193 nan 4.420 nan 0.000 0.272 113 P C -2.308 174.983 177.300 -0.015 0.000 1.223 113 P CA -0.930 62.156 63.100 -0.023 0.000 0.784 113 P CB -0.133 31.556 31.700 -0.019 0.000 0.923 114 P HA 0.205 nan 4.420 nan 0.000 0.297 114 P C -0.302 176.996 177.300 -0.005 0.000 1.307 114 P CA -0.322 62.773 63.100 -0.008 0.000 0.773 114 P CB 0.225 31.926 31.700 0.002 0.000 1.265 115 N N -0.968 117.736 118.700 0.007 0.000 2.754 115 N HA -0.192 4.549 4.740 0.000 0.000 0.248 115 N C 0.159 175.685 175.510 0.026 0.000 1.093 115 N CA 1.172 54.243 53.050 0.035 0.000 0.699 115 N CB -2.460 36.053 38.487 0.045 0.000 1.016 115 N HN 0.756 nan 8.380 nan 0.000 0.552 116 N N -2.005 116.679 118.700 -0.026 0.000 2.184 116 N HA 0.111 4.851 4.740 0.000 0.000 0.206 116 N C 0.278 175.708 175.510 -0.135 0.000 1.151 116 N CA -0.504 52.502 53.050 -0.073 0.000 0.878 116 N CB 0.481 38.899 38.487 -0.115 0.000 1.014 116 N HN -0.113 nan 8.380 nan 0.000 0.512 117 D N 0.451 120.750 120.400 -0.169 0.000 2.264 117 D HA -0.126 4.514 4.640 0.000 0.000 0.208 117 D C 0.174 176.214 176.300 -0.432 0.000 0.966 117 D CA 1.170 54.966 54.000 -0.340 0.000 0.864 117 D CB 0.004 40.454 40.800 -0.583 0.000 0.933 117 D HN 0.544 nan 8.370 nan 0.000 0.499 118 Y N -0.287 120.059 120.300 0.077 0.000 2.584 118 Y HA 0.349 4.899 4.550 0.000 0.000 0.254 118 Y C 0.535 176.423 175.900 -0.020 0.000 1.177 118 Y CA -0.345 57.832 58.100 0.128 0.000 1.216 118 Y CB 0.647 39.200 38.460 0.156 0.000 1.172 118 Y HN -0.230 nan 8.280 nan 0.000 0.529 119 I N 0.722 121.176 120.570 -0.193 0.000 2.378 119 I HA 0.294 4.464 4.170 0.000 0.000 0.291 119 I C -1.226 174.589 176.117 -0.503 0.000 0.992 119 I CA -0.574 60.632 61.300 -0.157 0.000 1.154 119 I CB 1.124 39.097 38.000 -0.045 0.000 1.315 119 I HN -0.101 nan 8.210 nan 0.000 0.448 120 F N 6.461 126.355 119.950 -0.093 0.000 2.499 120 F HA 0.389 4.916 4.527 0.000 0.000 0.333 120 F C -0.434 175.342 175.800 -0.040 0.000 1.138 120 F CA -0.786 57.075 58.000 -0.232 0.000 0.945 120 F CB 1.402 39.929 39.000 -0.789 0.000 1.181 120 F HN 0.148 nan 8.300 nan 0.000 0.435 121 L N 6.551 127.912 121.223 0.231 0.000 2.313 121 L HA 0.333 4.673 4.340 0.000 0.000 0.282 121 L C -1.595 175.457 176.870 0.303 0.000 1.092 121 L CA -2.125 52.829 54.840 0.190 0.000 0.831 121 L CB 0.752 42.873 42.059 0.103 0.000 1.159 121 L HN 0.304 nan 8.230 nan 0.000 0.442 122 P HA -0.032 nan 4.420 nan 0.000 0.219 122 P C 0.124 177.419 177.300 -0.007 0.000 1.150 122 P CA 0.785 64.005 63.100 0.200 0.000 0.814 122 P CB 0.298 32.094 31.700 0.160 0.000 0.787 123 T N -5.761 108.740 114.554 -0.088 0.000 2.716 123 T HA 0.448 4.798 4.350 0.000 0.000 0.286 123 T C -0.142 174.427 174.700 -0.219 0.000 1.052 123 T CA -0.579 61.374 62.100 -0.246 0.000 1.024 123 T CB 0.507 69.102 68.868 -0.455 0.000 1.349 123 T HN -0.050 nan 8.240 nan 0.000 0.525 124 T N 0.850 115.233 114.554 -0.285 0.000 2.856 124 T HA 0.356 4.706 4.350 0.000 0.000 0.329 124 T C 0.743 175.267 174.700 -0.293 0.000 1.094 124 T CA -0.090 61.839 62.100 -0.285 0.000 1.112 124 T CB -0.331 68.335 68.868 -0.337 0.000 1.009 124 T HN 1.249 nan 8.240 nan 0.000 0.550 125 S N 1.497 116.995 115.700 -0.337 0.000 2.669 125 S HA 0.321 4.791 4.470 0.000 0.000 0.270 125 S C 0.715 175.157 174.600 -0.263 0.000 1.225 125 S CA -0.880 57.118 58.200 -0.336 0.000 0.991 125 S CB 0.257 63.276 63.200 -0.303 0.000 0.987 125 S HN 0.621 nan 8.310 nan 0.000 0.552 126 Y N 1.203 121.487 120.300 -0.025 0.000 2.165 126 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 126 Y C 3.080 178.939 175.900 -0.070 0.000 1.155 126 Y CA 1.405 59.510 58.100 0.009 0.000 1.164 126 Y CB -1.449 37.058 38.460 0.079 0.000 0.978 126 Y HN 0.654 nan 8.280 nan 0.000 0.513 127 S N -0.278 115.448 115.700 0.044 0.000 2.353 127 S HA -0.286 4.184 4.470 0.000 0.000 0.222 127 S C 2.021 176.471 174.600 -0.249 0.000 1.035 127 S CA 1.626 59.804 58.200 -0.037 0.000 1.025 127 S CB -0.418 62.820 63.200 0.063 0.000 0.902 127 S HN 0.570 nan 8.310 nan 0.000 0.440 128 E N 0.941 120.684 120.200 -0.761 0.000 2.058 128 E HA -0.231 4.119 4.350 0.000 0.000 0.194 128 E C 2.216 178.641 176.600 -0.291 0.000 0.997 128 E CA 1.292 57.238 56.400 -0.757 0.000 0.801 128 E CB -0.119 29.000 29.700 -0.968 0.000 0.746 128 E HN 0.538 nan 8.360 nan 0.000 0.450 129 Q N -0.209 119.454 119.800 -0.229 0.000 2.045 129 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 129 Q C 2.351 178.335 176.000 -0.026 0.000 0.991 129 Q CA 2.060 57.795 55.803 -0.112 0.000 0.851 129 Q CB -0.145 28.578 28.738 -0.024 0.000 0.911 129 Q HN 0.222 nan 8.270 nan 0.000 0.418 130 V N 0.147 120.068 119.914 0.012 0.000 2.343 130 V HA -0.224 3.896 4.120 0.000 0.000 0.247 130 V C 2.221 178.344 176.094 0.049 0.000 1.051 130 V CA 1.457 63.782 62.300 0.042 0.000 1.036 130 V CB -0.391 31.464 31.823 0.054 0.000 0.654 130 V HN 0.216 nan 8.190 nan 0.000 0.451 131 V N 0.335 120.285 119.914 0.059 0.000 2.407 131 V HA -0.258 3.862 4.120 0.000 0.000 0.248 131 V C 2.668 178.831 176.094 0.115 0.000 1.055 131 V CA 1.925 64.285 62.300 0.099 0.000 1.049 131 V CB -1.181 30.746 31.823 0.172 0.000 0.662 131 V HN 0.563 nan 8.190 nan 0.000 0.455 132 A N -0.046 122.835 122.820 0.100 0.000 1.877 132 A HA -0.151 4.169 4.320 0.000 0.000 0.216 132 A C 2.221 179.932 177.584 0.212 0.000 1.186 132 A CA 1.772 53.928 52.037 0.198 0.000 0.620 132 A CB -0.547 18.516 19.000 0.106 0.000 0.822 132 A HN 0.494 nan 8.150 nan 0.000 0.443 133 L N -0.596 120.700 121.223 0.121 0.000 2.042 133 L HA -0.219 4.121 4.340 0.000 0.000 0.210 133 L C 2.562 179.495 176.870 0.106 0.000 1.076 133 L CA 1.246 56.146 54.840 0.100 0.000 0.749 133 L CB -0.585 41.498 42.059 0.040 0.000 0.893 133 L HN 0.380 nan 8.230 nan 0.000 0.432 134 L N -0.760 120.502 121.223 0.066 0.000 2.083 134 L HA -0.202 4.138 4.340 0.000 0.000 0.209 134 L C 2.555 179.437 176.870 0.020 0.000 1.083 134 L CA 1.170 56.020 54.840 0.017 0.000 0.752 134 L CB -0.500 41.566 42.059 0.012 0.000 0.899 134 L HN 0.305 nan 8.230 nan 0.000 0.433 135 E N -0.599 119.646 120.200 0.075 0.000 2.051 135 E HA -0.272 4.078 4.350 0.000 0.000 0.192 135 E C 2.073 178.689 176.600 0.027 0.000 0.991 135 E CA 1.536 57.968 56.400 0.053 0.000 0.799 135 E CB -0.203 29.557 29.700 0.099 0.000 0.748 135 E HN 0.443 nan 8.360 nan 0.000 0.449 136 Y N 1.335 121.620 120.300 -0.026 0.000 2.165 136 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 136 Y C 2.071 177.913 175.900 -0.096 0.000 1.155 136 Y CA 1.538 59.612 58.100 -0.042 0.000 1.164 136 Y CB -0.119 38.346 38.460 0.008 0.000 0.978 136 Y HN -0.032 nan 8.280 nan 0.000 0.513 137 I N 0.028 120.618 120.570 0.034 0.000 2.163 137 I HA -0.392 3.778 4.170 0.000 0.000 0.243 137 I C 2.649 178.579 176.117 -0.311 0.000 1.085 137 I CA 1.457 62.585 61.300 -0.286 0.000 1.347 137 I CB -0.691 37.020 38.000 -0.481 0.000 1.044 137 I HN 0.357 nan 8.210 nan 0.000 0.408 138 A N 1.370 124.072 122.820 -0.198 0.000 1.969 138 A HA -0.212 4.108 4.320 0.000 0.000 0.218 138 A C 2.268 179.763 177.584 -0.148 0.000 1.169 138 A CA 1.763 53.708 52.037 -0.155 0.000 0.635 138 A CB -0.581 18.361 19.000 -0.098 0.000 0.810 138 A HN 0.524 nan 8.150 nan 0.000 0.445 139 R N 0.082 120.474 120.500 -0.181 0.000 2.096 139 R HA -0.083 4.257 4.340 0.000 0.000 0.235 139 R C 1.725 177.908 176.300 -0.194 0.000 1.127 139 R CA 1.798 57.780 56.100 -0.197 0.000 0.968 139 R CB -0.582 29.554 30.300 -0.274 0.000 0.861 139 R HN 0.534 nan 8.270 nan 0.000 0.440 140 E N 0.416 120.480 120.200 -0.227 0.000 2.072 140 E HA -0.085 4.265 4.350 0.000 0.000 0.190 140 E C -0.074 176.499 176.600 -0.045 0.000 0.982 140 E CA 0.962 57.286 56.400 -0.127 0.000 0.803 140 E CB 0.211 29.884 29.700 -0.044 0.000 0.755 140 E HN 0.125 nan 8.360 nan 0.000 0.453 141 K N 1.073 121.433 120.400 -0.066 0.000 2.651 141 K HA 0.061 4.382 4.320 0.000 0.000 0.259 141 K C -1.431 175.136 176.600 -0.055 0.000 1.017 141 K CA -0.571 55.708 56.287 -0.013 0.000 0.897 141 K CB 0.807 33.367 32.500 0.100 0.000 1.262 141 K HN -0.262 nan 8.250 nan 0.000 0.460 142 K N 2.281 122.657 120.400 -0.039 0.000 2.326 142 K HA 0.383 4.704 4.320 0.000 0.000 0.275 142 K C 0.668 177.252 176.600 -0.027 0.000 1.018 142 K CA 0.249 56.511 56.287 -0.042 0.000 0.962 142 K CB 0.769 33.249 32.500 -0.033 0.000 0.953 142 K HN 0.863 nan 8.250 nan 0.000 0.475 143 G N 0.488 109.267 108.800 -0.034 0.000 2.168 143 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 143 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 143 G C 0.364 175.255 174.900 -0.016 0.000 0.997 143 G CA 0.276 45.363 45.100 -0.023 0.000 0.708 143 G HN 1.029 nan 8.290 nan 0.000 0.520 144 A N -0.015 122.787 122.820 -0.030 0.000 2.540 144 A HA 0.488 4.808 4.320 0.000 0.000 0.239 144 A C 0.817 178.405 177.584 0.007 0.000 1.061 144 A CA 0.448 52.489 52.037 0.008 0.000 0.758 144 A CB 0.354 19.304 19.000 -0.083 0.000 0.991 144 A HN 0.388 nan 8.150 nan 0.000 0.502 145 K N 1.430 121.861 120.400 0.053 0.000 2.258 145 K HA 0.421 4.741 4.320 0.000 0.000 0.284 145 K C -0.507 176.103 176.600 0.016 0.000 1.051 145 K CA -0.257 56.035 56.287 0.009 0.000 0.923 145 K CB 1.437 33.934 32.500 -0.006 0.000 1.046 145 K HN 0.585 nan 8.250 nan 0.000 0.474 146 V N 0.224 120.105 119.914 -0.054 0.000 2.823 146 V HA 0.814 4.934 4.120 0.000 0.000 0.312 146 V C -1.340 174.631 176.094 -0.205 0.000 1.072 146 V CA -0.598 61.652 62.300 -0.083 0.000 0.937 146 V CB 1.878 33.665 31.823 -0.060 0.000 1.013 146 V HN 0.853 nan 8.190 nan 0.000 0.430 147 A N 6.026 128.653 122.820 -0.322 0.000 2.365 147 A HA 0.892 5.212 4.320 0.000 0.000 0.318 147 A C -1.001 176.409 177.584 -0.290 0.000 1.091 147 A CA -0.840 50.906 52.037 -0.484 0.000 0.763 147 A CB 1.431 19.705 19.000 -1.211 0.000 1.248 147 A HN 1.034 nan 8.150 nan 0.000 0.442 148 L N 2.009 123.122 121.223 -0.185 0.000 2.317 148 L HA 0.632 4.972 4.340 0.000 0.000 0.281 148 L C -0.854 175.988 176.870 -0.047 0.000 1.024 148 L CA -0.901 53.875 54.840 -0.107 0.000 0.810 148 L CB 1.657 43.676 42.059 -0.066 0.000 1.240 148 L HN 0.406 nan 8.230 nan 0.000 0.427 149 V N 4.026 123.892 119.914 -0.080 0.000 2.487 149 V HA 0.584 4.704 4.120 0.000 0.000 0.298 149 V C -0.356 175.738 176.094 -0.000 0.000 1.028 149 V CA -0.546 61.747 62.300 -0.012 0.000 0.860 149 V CB 2.603 34.414 31.823 -0.020 0.000 0.991 149 V HN 0.474 nan 8.190 nan 0.000 0.427 150 V N 3.508 123.422 119.914 -0.001 0.000 2.888 150 V HA 0.420 4.540 4.120 0.000 0.000 0.309 150 V C -0.476 175.583 176.094 -0.058 0.000 1.114 150 V CA -0.726 61.538 62.300 -0.062 0.000 0.940 150 V CB 2.257 34.030 31.823 -0.084 0.000 1.021 150 V HN 0.940 nan 8.190 nan 0.000 0.426 151 H N 5.855 124.781 119.070 -0.239 0.000 2.790 151 H HA 0.212 4.768 4.556 0.000 0.000 0.358 151 H C -2.367 172.899 175.328 -0.103 0.000 1.103 151 H CA -1.310 54.636 56.048 -0.170 0.000 1.426 151 H CB 2.075 31.663 29.762 -0.289 0.000 1.424 151 H HN 0.295 nan 8.280 nan 0.000 0.599 152 P HA 0.104 nan 4.420 nan 0.000 0.238 152 P C -1.175 176.114 177.300 -0.018 0.000 1.794 152 P CA 0.014 63.004 63.100 -0.183 0.000 1.088 152 P CB -0.093 31.484 31.700 -0.206 0.000 1.923 153 S N 1.435 117.209 115.700 0.124 0.000 2.627 153 S HA 0.439 4.909 4.470 0.000 0.000 0.268 153 S C -2.612 172.081 174.600 0.155 0.000 1.130 153 S CA -1.460 56.879 58.200 0.232 0.000 0.819 153 S CB 0.988 64.512 63.200 0.540 0.000 1.100 153 S HN -0.149 nan 8.310 nan 0.000 0.465 154 P HA -0.111 nan 4.420 nan 0.000 0.216 154 P C 1.365 178.719 177.300 0.090 0.000 1.154 154 P CA 1.307 64.465 63.100 0.098 0.000 0.865 154 P CB -0.186 31.578 31.700 0.107 0.000 0.789 155 F N 0.819 120.778 119.950 0.015 0.000 2.069 155 F HA -0.121 4.406 4.527 0.000 0.000 0.298 155 F C 2.192 177.883 175.800 -0.181 0.000 1.113 155 F CA 2.167 60.112 58.000 -0.092 0.000 1.214 155 F CB -1.357 37.601 39.000 -0.070 0.000 0.978 155 F HN -0.122 nan 8.300 nan 0.000 0.474 156 G N 0.305 108.798 108.800 -0.513 0.000 2.418 156 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 156 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 156 G C 1.799 176.522 174.900 -0.296 0.000 1.158 156 G CA 0.699 45.481 45.100 -0.530 0.000 0.771 156 G HN 0.414 nan 8.290 nan 0.000 0.545 157 R N 0.506 120.908 120.500 -0.164 0.000 2.236 157 R HA 0.228 4.569 4.340 0.000 0.000 0.208 157 R C 2.917 179.140 176.300 -0.129 0.000 1.036 157 R CA 0.555 56.592 56.100 -0.105 0.000 1.001 157 R CB -0.251 30.025 30.300 -0.040 0.000 0.896 157 R HN 0.322 nan 8.270 nan 0.000 0.464 158 A N 2.785 125.461 122.820 -0.240 0.000 1.909 158 A HA -0.175 4.145 4.320 0.000 0.000 0.221 158 A C -0.382 177.134 177.584 -0.113 0.000 1.223 158 A CA 1.721 53.504 52.037 -0.424 0.000 0.658 158 A CB -1.352 17.281 19.000 -0.611 0.000 0.831 158 A HN 0.244 nan 8.150 nan 0.000 0.462 159 P HA 0.168 nan 4.420 nan 0.000 0.261 159 P C 1.262 178.592 177.300 0.051 0.000 1.268 159 P CA 0.294 63.434 63.100 0.066 0.000 0.833 159 P CB 0.260 32.008 31.700 0.080 0.000 1.231 160 V N 1.117 121.038 119.914 0.013 0.000 2.252 160 V HA -0.235 3.885 4.120 0.000 0.000 0.249 160 V C 2.662 178.779 176.094 0.039 0.000 1.056 160 V CA 2.028 64.336 62.300 0.013 0.000 1.022 160 V CB -0.988 30.831 31.823 -0.007 0.000 0.641 160 V HN 0.118 nan 8.190 nan 0.000 0.445 161 E N -0.011 120.225 120.200 0.061 0.000 2.077 161 E HA -0.196 4.154 4.350 0.000 0.000 0.193 161 E C 2.015 178.667 176.600 0.085 0.000 0.989 161 E CA 1.323 57.763 56.400 0.067 0.000 0.800 161 E CB -0.530 29.215 29.700 0.074 0.000 0.746 161 E HN 0.621 nan 8.360 nan 0.000 0.452 162 D N 0.359 120.838 120.400 0.132 0.000 2.178 162 D HA -0.086 4.554 4.640 0.000 0.000 0.202 162 D C 1.744 178.114 176.300 0.117 0.000 0.974 162 D CA 1.170 55.267 54.000 0.161 0.000 0.841 162 D CB -0.068 40.890 40.800 0.263 0.000 0.953 162 D HN 0.144 nan 8.370 nan 0.000 0.478 163 A N 1.103 123.974 122.820 0.085 0.000 1.897 163 A HA -0.138 4.182 4.320 0.000 0.000 0.215 163 A C 2.199 179.803 177.584 0.034 0.000 1.181 163 A CA 0.858 52.928 52.037 0.054 0.000 0.620 163 A CB -0.274 18.745 19.000 0.032 0.000 0.821 163 A HN 0.086 nan 8.150 nan 0.000 0.443 164 R N 0.297 120.814 120.500 0.028 0.000 2.073 164 R HA -0.144 4.196 4.340 0.000 0.000 0.234 164 R C 2.305 178.615 176.300 0.016 0.000 1.134 164 R CA 1.623 57.731 56.100 0.014 0.000 0.952 164 R CB -0.366 29.941 30.300 0.011 0.000 0.850 164 R HN 0.678 nan 8.270 nan 0.000 0.433 165 K N 0.677 121.093 120.400 0.027 0.000 2.148 165 K HA 0.013 4.333 4.320 0.000 0.000 0.204 165 K C 1.958 178.573 176.600 0.026 0.000 1.050 165 K CA 1.529 57.829 56.287 0.021 0.000 0.942 165 K CB -0.178 32.331 32.500 0.015 0.000 0.724 165 K HN 0.096 nan 8.250 nan 0.000 0.446 166 A N 1.943 124.789 122.820 0.043 0.000 1.902 166 A HA 0.035 4.355 4.320 0.000 0.000 0.217 166 A C 2.535 180.132 177.584 0.022 0.000 1.181 166 A CA 1.839 53.904 52.037 0.046 0.000 0.623 166 A CB -0.707 18.339 19.000 0.076 0.000 0.818 166 A HN 0.496 nan 8.150 nan 0.000 0.443 167 A N 0.104 122.931 122.820 0.011 0.000 1.902 167 A HA -0.187 4.133 4.320 0.000 0.000 0.217 167 A C 2.257 179.834 177.584 -0.011 0.000 1.181 167 A CA 1.820 53.852 52.037 -0.009 0.000 0.623 167 A CB -0.547 18.443 19.000 -0.017 0.000 0.818 167 A HN 0.622 nan 8.150 nan 0.000 0.443 168 R N -0.334 120.163 120.500 -0.005 0.000 2.083 168 R HA -0.168 4.172 4.340 0.000 0.000 0.237 168 R C 1.770 178.067 176.300 -0.005 0.000 1.137 168 R CA 1.785 57.881 56.100 -0.006 0.000 0.951 168 R CB -0.371 29.927 30.300 -0.004 0.000 0.851 168 R HN 0.467 nan 8.270 nan 0.000 0.434 169 E N 0.594 120.794 120.200 0.001 0.000 2.204 169 E HA -0.151 4.199 4.350 0.000 0.000 0.195 169 E C 1.947 178.545 176.600 -0.004 0.000 0.990 169 E CA 0.999 57.400 56.400 0.001 0.000 0.821 169 E CB 0.021 29.727 29.700 0.010 0.000 0.750 169 E HN 0.470 nan 8.360 nan 0.000 0.477 170 L N -0.714 120.505 121.223 -0.008 0.000 2.567 170 L HA 0.144 4.484 4.340 0.000 0.000 0.225 170 L C 1.207 178.061 176.870 -0.027 0.000 1.119 170 L CA 0.370 55.200 54.840 -0.018 0.000 0.871 170 L CB 0.178 42.224 42.059 -0.022 0.000 1.036 170 L HN 0.161 nan 8.230 nan 0.000 0.459 171 G N 0.891 109.677 108.800 -0.023 0.000 2.160 171 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 171 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 171 G C 0.022 174.902 174.900 -0.033 0.000 1.022 171 G CA -0.049 45.036 45.100 -0.025 0.000 0.741 171 G HN 0.214 nan 8.290 nan 0.000 0.508 172 L N -0.422 120.778 121.223 -0.038 0.000 2.352 172 L HA 0.673 5.013 4.340 0.000 0.000 0.269 172 L C 0.736 177.583 176.870 -0.039 0.000 1.034 172 L CA -1.050 53.761 54.840 -0.049 0.000 0.806 172 L CB 1.527 43.545 42.059 -0.068 0.000 1.244 172 L HN 0.458 nan 8.230 nan 0.000 0.447 173 Q N 1.638 121.414 119.800 -0.040 0.000 2.333 173 Q HA 0.479 4.819 4.340 0.000 0.000 0.268 173 Q C -1.185 174.784 176.000 -0.052 0.000 1.007 173 Q CA -0.726 55.054 55.803 -0.038 0.000 0.810 173 Q CB 2.074 30.794 28.738 -0.029 0.000 1.264 173 Q HN 0.415 nan 8.270 nan 0.000 0.452 174 I N 4.904 125.444 120.570 -0.051 0.000 2.421 174 I HA -0.038 4.132 4.170 0.000 0.000 0.291 174 I C 1.149 177.225 176.117 -0.070 0.000 1.089 174 I CA -0.034 61.225 61.300 -0.068 0.000 1.354 174 I CB 1.114 39.083 38.000 -0.051 0.000 1.413 174 I HN 0.828 nan 8.210 nan 0.000 0.513 175 V N 4.054 123.906 119.914 -0.102 0.000 3.307 175 V HA 0.270 4.390 4.120 0.000 0.000 0.253 175 V C 0.352 176.403 176.094 -0.072 0.000 1.149 175 V CA 0.969 63.220 62.300 -0.082 0.000 1.112 175 V CB 0.579 32.351 31.823 -0.085 0.000 0.777 175 V HN 0.722 nan 8.190 nan 0.000 0.464 176 D N -0.907 119.424 120.400 -0.115 0.000 2.655 176 D HA 0.483 5.124 4.640 0.000 0.000 0.229 176 D C -1.528 174.744 176.300 -0.046 0.000 1.229 176 D CA 0.150 54.126 54.000 -0.039 0.000 0.807 176 D CB 2.629 43.463 40.800 0.056 0.000 1.514 176 D HN 0.250 nan 8.370 nan 0.000 0.444 177 V N 1.856 121.779 119.914 0.016 0.000 2.525 177 V HA 0.639 4.759 4.120 0.000 0.000 0.299 177 V C -1.643 174.489 176.094 0.063 0.000 1.034 177 V CA -0.396 61.920 62.300 0.026 0.000 0.863 177 V CB 1.589 33.408 31.823 -0.006 0.000 0.999 177 V HN 0.412 nan 8.190 nan 0.000 0.423 178 Q N 3.910 123.768 119.800 0.098 0.000 2.342 178 Q HA 0.549 4.889 4.340 0.000 0.000 0.267 178 Q C -0.955 175.066 176.000 0.036 0.000 1.038 178 Q CA -0.376 55.477 55.803 0.083 0.000 0.832 178 Q CB 2.744 31.563 28.738 0.135 0.000 1.323 178 Q HN 0.889 nan 8.270 nan 0.000 0.448 179 E N 1.173 121.376 120.200 0.004 0.000 2.146 179 E HA 0.436 4.786 4.350 0.000 0.000 0.282 179 E C -1.029 175.549 176.600 -0.035 0.000 0.989 179 E CA -0.398 55.986 56.400 -0.028 0.000 0.799 179 E CB 1.425 31.100 29.700 -0.043 0.000 1.088 179 E HN 0.155 nan 8.360 nan 0.000 0.397 180 V N 2.965 122.858 119.914 -0.035 0.000 2.525 180 V HA 0.525 4.645 4.120 0.000 0.000 0.299 180 V C 0.526 176.583 176.094 -0.062 0.000 1.034 180 V CA -0.786 61.495 62.300 -0.030 0.000 0.863 180 V CB 1.675 33.510 31.823 0.020 0.000 0.999 180 V HN 0.765 nan 8.190 nan 0.000 0.423 181 G N 2.704 111.445 108.800 -0.098 0.000 2.671 181 G HA2 0.616 4.576 3.960 0.000 0.000 0.275 181 G HA3 0.616 4.576 3.960 0.000 0.000 0.275 181 G C 0.126 175.014 174.900 -0.018 0.000 1.368 181 G CA -0.165 44.862 45.100 -0.122 0.000 1.044 181 G HN 0.865 nan 8.290 nan 0.000 0.543 182 S N -1.933 113.774 115.700 0.012 0.000 2.603 182 S HA 0.473 4.943 4.470 0.000 0.000 0.268 182 S C 1.181 175.784 174.600 0.004 0.000 1.317 182 S CA 0.583 58.798 58.200 0.025 0.000 1.012 182 S CB 1.101 64.326 63.200 0.041 0.000 0.926 182 S HN 2.411 nan 8.310 nan 0.000 0.539 183 G N 1.302 110.103 108.800 0.002 0.000 2.141 183 G HA2 -0.267 3.694 3.960 0.000 0.000 0.242 183 G HA3 -0.267 3.694 3.960 0.000 0.000 0.242 183 G C 0.012 174.907 174.900 -0.009 0.000 0.982 183 G CA -0.030 45.068 45.100 -0.004 0.000 0.662 183 G HN 1.198 nan 8.290 nan 0.000 0.527 184 N N 1.148 119.843 118.700 -0.009 0.000 3.103 184 N HA 0.259 4.999 4.740 0.000 0.000 0.305 184 N C 1.407 176.907 175.510 -0.015 0.000 1.232 184 N CA -0.366 52.677 53.050 -0.013 0.000 1.190 184 N CB 0.501 38.984 38.487 -0.007 0.000 1.461 184 N HN 0.133 nan 8.380 nan 0.000 0.538 185 L N -0.077 121.136 121.223 -0.016 0.000 2.191 185 L HA -0.005 4.335 4.340 0.000 0.000 0.212 185 L C 0.284 177.142 176.870 -0.020 0.000 1.103 185 L CA 1.417 56.247 54.840 -0.017 0.000 0.769 185 L CB -0.936 41.114 42.059 -0.015 0.000 0.908 185 L HN 0.474 nan 8.230 nan 0.000 0.438 186 D N -1.860 118.527 120.400 -0.021 0.000 2.479 186 D HA 0.193 4.833 4.640 0.000 0.000 0.246 186 D C 0.118 176.399 176.300 -0.032 0.000 1.336 186 D CA -0.124 53.861 54.000 -0.025 0.000 0.967 186 D CB 0.505 41.292 40.800 -0.022 0.000 1.275 186 D HN -0.086 nan 8.370 nan 0.000 0.577 187 N N 2.099 120.778 118.700 -0.035 0.000 2.187 187 N HA 0.010 4.750 4.740 0.000 0.000 0.212 187 N C 0.964 176.433 175.510 -0.068 0.000 1.152 187 N CA 0.031 53.050 53.050 -0.052 0.000 0.872 187 N CB 0.798 39.266 38.487 -0.032 0.000 1.025 187 N HN 0.371 nan 8.380 nan 0.000 0.514 188 T N 1.759 116.284 114.554 -0.048 0.000 2.592 188 T HA -0.257 4.093 4.350 0.000 0.000 0.267 188 T C 2.117 176.778 174.700 -0.065 0.000 1.060 188 T CA 2.087 64.160 62.100 -0.045 0.000 1.167 188 T CB -0.274 68.576 68.868 -0.029 0.000 0.863 188 T HN 0.379 nan 8.240 nan 0.000 0.431 189 A N 0.905 123.684 122.820 -0.068 0.000 1.917 189 A HA -0.075 4.245 4.320 0.000 0.000 0.219 189 A C 2.306 179.809 177.584 -0.135 0.000 1.182 189 A CA 1.879 53.870 52.037 -0.076 0.000 0.633 189 A CB -0.809 18.155 19.000 -0.060 0.000 0.819 189 A HN 0.469 nan 8.150 nan 0.000 0.448 190 L N -0.557 120.547 121.223 -0.198 0.000 2.044 190 L HA -0.025 4.315 4.340 0.000 0.000 0.205 190 L C 2.240 178.767 176.870 -0.572 0.000 1.075 190 L CA 1.619 56.227 54.840 -0.386 0.000 0.747 190 L CB -0.432 41.395 42.059 -0.387 0.000 0.903 190 L HN 0.360 nan 8.230 nan 0.000 0.435 191 L N -0.515 120.499 121.223 -0.348 0.000 2.046 191 L HA -0.196 4.144 4.340 0.000 0.000 0.208 191 L C 2.574 179.400 176.870 -0.073 0.000 1.077 191 L CA 1.089 55.806 54.840 -0.206 0.000 0.747 191 L CB -0.605 41.429 42.059 -0.042 0.000 0.896 191 L HN 0.186 nan 8.230 nan 0.000 0.432 192 K N -0.265 120.097 120.400 -0.063 0.000 2.097 192 K HA -0.120 4.200 4.320 0.000 0.000 0.206 192 K C 2.219 178.828 176.600 0.016 0.000 1.049 192 K CA 1.015 57.297 56.287 -0.010 0.000 0.933 192 K CB -0.255 32.236 32.500 -0.016 0.000 0.717 192 K HN -0.004 nan 8.250 nan 0.000 0.442 193 R N -0.255 120.234 120.500 -0.018 0.000 2.083 193 R HA -0.091 4.249 4.340 0.000 0.000 0.237 193 R C 2.144 178.577 176.300 0.221 0.000 1.137 193 R CA 1.374 57.507 56.100 0.055 0.000 0.951 193 R CB -0.637 29.666 30.300 0.005 0.000 0.851 193 R HN 0.201 nan 8.270 nan 0.000 0.434 194 F N 1.004 120.958 119.950 0.006 0.000 2.134 194 F HA -0.162 4.365 4.527 0.000 0.000 0.299 194 F C 2.480 178.281 175.800 0.001 0.000 1.097 194 F CA 1.363 59.364 58.000 0.001 0.000 1.264 194 F CB -1.181 37.818 39.000 -0.002 0.000 1.001 194 F HN 0.237 nan 8.300 nan 0.000 0.479 195 E N 0.244 120.571 120.200 0.212 0.000 2.077 195 E HA -0.238 4.112 4.350 0.000 0.000 0.193 195 E C 1.992 178.642 176.600 0.082 0.000 0.989 195 E CA 1.554 58.023 56.400 0.115 0.000 0.800 195 E CB -0.246 29.503 29.700 0.082 0.000 0.746 195 E HN 0.502 nan 8.360 nan 0.000 0.452 196 Q N -0.142 119.707 119.800 0.082 0.000 2.124 196 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 196 Q C 2.041 178.073 176.000 0.054 0.000 0.977 196 Q CA 1.331 57.168 55.803 0.057 0.000 0.850 196 Q CB -0.095 28.673 28.738 0.051 0.000 0.901 196 Q HN 0.413 nan 8.270 nan 0.000 0.429 197 A N 0.081 122.944 122.820 0.072 0.000 2.238 197 A HA 0.280 4.600 4.320 0.000 0.000 0.208 197 A C 1.414 179.014 177.584 0.026 0.000 1.177 197 A CA 0.681 52.747 52.037 0.048 0.000 0.804 197 A CB -0.384 18.650 19.000 0.058 0.000 0.823 197 A HN 0.458 nan 8.150 nan 0.000 0.482 198 G N -0.866 107.954 108.800 0.034 0.000 2.160 198 G HA2 -0.207 3.753 3.960 0.000 0.000 0.251 198 G HA3 -0.207 3.753 3.960 0.000 0.000 0.251 198 G C 0.233 175.133 174.900 -0.000 0.000 1.008 198 G CA 0.165 45.276 45.100 0.018 0.000 0.724 198 G HN 0.770 nan 8.290 nan 0.000 0.514 199 V N 0.639 120.543 119.914 -0.017 0.000 2.694 199 V HA 0.184 4.304 4.120 0.000 0.000 0.306 199 V C 1.459 177.522 176.094 -0.052 0.000 1.054 199 V CA 1.579 63.831 62.300 -0.079 0.000 1.161 199 V CB 0.994 32.679 31.823 -0.229 0.000 0.916 199 V HN 0.697 nan 8.190 nan 0.000 0.490 200 E N 3.024 123.203 120.200 -0.035 0.000 2.541 200 E HA 0.174 4.524 4.350 0.000 0.000 0.219 200 E C -0.811 175.563 176.600 -0.377 0.000 0.922 200 E CA -0.047 56.275 56.400 -0.130 0.000 1.095 200 E CB 0.680 30.361 29.700 -0.032 0.000 1.112 200 E HN 0.664 nan 8.360 nan 0.000 0.516 201 Y N 0.700 120.926 120.300 -0.124 0.000 2.396 201 Y HA 0.367 4.917 4.550 0.000 0.000 0.332 201 Y C -0.806 174.965 175.900 -0.214 0.000 1.034 201 Y CA -1.092 56.927 58.100 -0.135 0.000 1.057 201 Y CB 2.392 40.805 38.460 -0.078 0.000 1.220 201 Y HN -0.225 nan 8.280 nan 0.000 0.440 202 V N 4.619 124.442 119.914 -0.153 0.000 2.384 202 V HA 0.471 4.591 4.120 0.000 0.000 0.287 202 V C -0.476 175.569 176.094 -0.081 0.000 1.020 202 V CA -0.888 61.292 62.300 -0.200 0.000 0.850 202 V CB 1.483 33.139 31.823 -0.277 0.000 0.987 202 V HN 0.520 nan 8.190 nan 0.000 0.436 203 V N 4.765 124.623 119.914 -0.094 0.000 2.394 203 V HA 0.424 4.544 4.120 0.000 0.000 0.282 203 V C -0.438 175.626 176.094 -0.049 0.000 1.031 203 V CA -0.574 61.723 62.300 -0.006 0.000 0.881 203 V CB 1.316 33.137 31.823 -0.003 0.000 0.982 203 V HN 0.897 nan 8.190 nan 0.000 0.451 204 H N 2.996 122.154 119.070 0.147 0.000 2.457 204 H HA 0.595 5.151 4.556 0.000 0.000 0.335 204 H C -0.200 175.190 175.328 0.104 0.000 1.115 204 H CA -0.404 55.743 56.048 0.165 0.000 1.219 204 H CB 1.491 31.425 29.762 0.286 0.000 1.471 204 H HN 0.589 nan 8.280 nan 0.000 0.491 205 Q N 3.389 123.255 119.800 0.109 0.000 2.401 205 Q HA 0.373 4.713 4.340 0.000 0.000 0.260 205 Q C -1.346 174.537 176.000 -0.195 0.000 1.034 205 Q CA -0.472 55.292 55.803 -0.065 0.000 0.737 205 Q CB 0.349 28.952 28.738 -0.225 0.000 1.227 205 Q HN 0.672 nan 8.270 nan 0.000 0.488 206 N N 1.110 119.794 118.700 -0.027 0.000 3.339 206 N HA 0.398 5.138 4.740 0.000 0.000 0.275 206 N C -1.261 174.437 175.510 0.314 0.000 1.514 206 N CA 0.050 53.132 53.050 0.054 0.000 0.879 206 N CB 1.273 39.845 38.487 0.141 0.000 1.557 206 N HN 0.300 nan 8.380 nan 0.000 0.524 207 V N -1.101 118.972 119.914 0.266 0.000 3.403 207 V HA 0.725 4.845 4.120 0.000 0.000 0.305 207 V C 1.501 177.625 176.094 0.050 0.000 1.060 207 V CA 0.307 62.698 62.300 0.152 0.000 1.053 207 V CB 0.347 32.185 31.823 0.026 0.000 1.198 207 V HN 0.783 nan 8.190 nan 0.000 0.447 208 A N 0.616 123.418 122.820 -0.030 0.000 1.968 208 A HA 0.144 4.464 4.320 0.000 0.000 0.217 208 A C 2.090 179.603 177.584 -0.118 0.000 1.169 208 A CA 1.640 53.600 52.037 -0.128 0.000 0.638 208 A CB -1.354 17.537 19.000 -0.183 0.000 0.812 208 A HN 1.353 nan 8.150 nan 0.000 0.446 209 G N 0.423 109.184 108.800 -0.066 0.000 2.433 209 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 209 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 209 G C -0.260 174.614 174.900 -0.043 0.000 1.186 209 G CA 1.275 46.341 45.100 -0.055 0.000 0.779 209 G HN 0.492 nan 8.290 nan 0.000 0.543 210 P HA -0.034 nan 4.420 nan 0.000 0.216 210 P C 2.117 179.408 177.300 -0.015 0.000 1.150 210 P CA 0.737 63.846 63.100 0.015 0.000 0.837 210 P CB -0.065 31.678 31.700 0.072 0.000 0.786 211 V N 0.304 120.174 119.914 -0.074 0.000 2.295 211 V HA -0.262 3.858 4.120 0.000 0.000 0.246 211 V C 2.497 178.442 176.094 -0.248 0.000 1.049 211 V CA 2.248 64.409 62.300 -0.231 0.000 1.024 211 V CB -1.788 29.802 31.823 -0.388 0.000 0.648 211 V HN 0.101 nan 8.190 nan 0.000 0.447 212 A N 0.577 123.262 122.820 -0.224 0.000 1.917 212 A HA -0.284 4.036 4.320 0.000 0.000 0.219 212 A C 2.073 179.576 177.584 -0.136 0.000 1.182 212 A CA 2.292 54.209 52.037 -0.200 0.000 0.633 212 A CB -0.755 18.145 19.000 -0.167 0.000 0.819 212 A HN 0.608 nan 8.150 nan 0.000 0.448 213 N N 0.038 118.683 118.700 -0.092 0.000 2.120 213 N HA -0.108 4.632 4.740 0.000 0.000 0.188 213 N C 1.666 177.148 175.510 -0.047 0.000 1.024 213 N CA 1.599 54.614 53.050 -0.059 0.000 0.852 213 N CB -0.487 37.979 38.487 -0.035 0.000 1.003 213 N HN 0.590 nan 8.380 nan 0.000 0.424 214 I N 1.103 121.655 120.570 -0.030 0.000 2.179 214 I HA -0.243 3.927 4.170 0.000 0.000 0.242 214 I C 2.054 178.139 176.117 -0.053 0.000 1.088 214 I CA 0.868 62.178 61.300 0.017 0.000 1.357 214 I CB -0.213 37.885 38.000 0.163 0.000 1.051 214 I HN 0.061 nan 8.210 nan 0.000 0.409 215 L N 0.200 121.330 121.223 -0.156 0.000 2.046 215 L HA -0.220 4.120 4.340 0.000 0.000 0.208 215 L C 2.527 179.320 176.870 -0.129 0.000 1.077 215 L CA 1.460 56.163 54.840 -0.227 0.000 0.747 215 L CB -0.673 41.232 42.059 -0.257 0.000 0.896 215 L HN 0.145 nan 8.230 nan 0.000 0.432 216 K N 0.086 120.425 120.400 -0.102 0.000 2.032 216 K HA -0.196 4.124 4.320 0.000 0.000 0.209 216 K C 1.823 178.396 176.600 -0.046 0.000 1.048 216 K CA 1.813 58.058 56.287 -0.070 0.000 0.927 216 K CB -0.140 32.322 32.500 -0.064 0.000 0.712 216 K HN 0.237 nan 8.250 nan 0.000 0.441 217 D N 0.132 120.510 120.400 -0.037 0.000 2.117 217 D HA -0.109 4.531 4.640 0.000 0.000 0.198 217 D C 1.848 178.146 176.300 -0.003 0.000 0.982 217 D CA 1.293 55.282 54.000 -0.018 0.000 0.828 217 D CB -0.286 40.505 40.800 -0.014 0.000 0.967 217 D HN 0.215 nan 8.370 nan 0.000 0.464 218 A N 1.331 124.153 122.820 0.004 0.000 1.873 218 A HA -0.279 4.041 4.320 0.000 0.000 0.218 218 A C 2.091 179.690 177.584 0.026 0.000 1.193 218 A CA 2.095 54.157 52.037 0.042 0.000 0.629 218 A CB -0.604 18.427 19.000 0.052 0.000 0.826 218 A HN 0.176 nan 8.150 nan 0.000 0.447 219 K N -1.084 119.313 120.400 -0.006 0.000 2.009 219 K HA -0.250 4.070 4.320 0.000 0.000 0.210 219 K C 2.337 178.936 176.600 -0.002 0.000 1.049 219 K CA 1.825 58.108 56.287 -0.006 0.000 0.929 219 K CB -0.205 32.280 32.500 -0.026 0.000 0.714 219 K HN 0.255 nan 8.250 nan 0.000 0.440 220 R N 0.782 121.278 120.500 -0.008 0.000 2.113 220 R HA -0.104 4.237 4.340 0.000 0.000 0.244 220 R C 2.071 178.371 176.300 0.001 0.000 1.142 220 R CA 1.634 57.730 56.100 -0.007 0.000 0.953 220 R CB -0.479 29.815 30.300 -0.011 0.000 0.860 220 R HN 0.276 nan 8.270 nan 0.000 0.438 221 L N -1.002 120.225 121.223 0.008 0.000 2.552 221 L HA 0.199 4.539 4.340 0.000 0.000 0.227 221 L C 1.099 177.981 176.870 0.019 0.000 1.146 221 L CA 0.487 55.335 54.840 0.013 0.000 0.858 221 L CB -0.116 41.954 42.059 0.018 0.000 0.969 221 L HN 0.528 nan 8.230 nan 0.000 0.451 222 G N 0.850 109.662 108.800 0.020 0.000 2.221 222 G HA2 -0.274 3.686 3.960 0.000 0.000 0.265 222 G HA3 -0.274 3.686 3.960 0.000 0.000 0.265 222 G C 0.147 175.067 174.900 0.034 0.000 1.041 222 G CA -0.049 45.064 45.100 0.023 0.000 0.807 222 G HN 0.251 nan 8.290 nan 0.000 0.502 223 L N -0.858 120.396 121.223 0.052 0.000 2.439 223 L HA 0.431 4.771 4.340 0.000 0.000 0.261 223 L C 1.460 178.368 176.870 0.064 0.000 1.153 223 L CA -0.796 54.082 54.840 0.064 0.000 0.808 223 L CB 0.567 42.684 42.059 0.098 0.000 1.126 223 L HN -0.093 nan 8.230 nan 0.000 0.460 224 K N 1.318 121.742 120.400 0.041 0.000 2.358 224 K HA 0.275 4.595 4.320 0.000 0.000 0.197 224 K C 0.146 176.733 176.600 -0.023 0.000 1.025 224 K CA 0.152 56.447 56.287 0.013 0.000 1.104 224 K CB 0.173 32.668 32.500 -0.009 0.000 0.855 224 K HN 0.581 nan 8.250 nan 0.000 0.531 225 M N 1.596 121.191 119.600 -0.009 0.000 2.249 225 M HA 0.088 4.568 4.480 0.000 0.000 0.340 225 M C 0.518 176.755 176.300 -0.104 0.000 1.166 225 M CA -0.034 55.193 55.300 -0.121 0.000 1.115 225 M CB 0.144 32.672 32.600 -0.119 0.000 1.606 225 M HN -0.202 nan 8.290 nan 0.000 0.448 226 R N 1.490 121.825 120.500 -0.275 0.000 2.357 226 R HA 0.300 4.640 4.340 0.000 0.000 0.296 226 R C -1.432 174.810 176.300 -0.097 0.000 1.052 226 R CA -0.090 55.940 56.100 -0.117 0.000 0.988 226 R CB 0.547 30.708 30.300 -0.232 0.000 1.025 226 R HN 0.573 nan 8.270 nan 0.000 0.469 227 H N 3.511 122.643 119.070 0.103 0.000 2.457 227 H HA 0.516 5.072 4.556 0.000 0.000 0.335 227 H C -0.764 174.405 175.328 -0.265 0.000 1.115 227 H CA -0.457 55.680 56.048 0.149 0.000 1.219 227 H CB 1.196 31.226 29.762 0.447 0.000 1.471 227 H HN 0.340 nan 8.280 nan 0.000 0.491 228 L N 1.097 122.212 121.223 -0.179 0.000 2.341 228 L HA 0.895 5.235 4.340 0.000 0.000 0.254 228 L C 0.387 177.125 176.870 -0.221 0.000 1.040 228 L CA -0.685 53.867 54.840 -0.481 0.000 0.837 228 L CB 2.145 44.121 42.059 -0.139 0.000 1.425 228 L HN 0.858 nan 8.230 nan 0.000 0.414 229 G N -0.951 107.798 108.800 -0.085 0.000 2.616 229 G HA2 0.709 4.669 3.960 0.000 0.000 0.294 229 G HA3 0.709 4.669 3.960 0.000 0.000 0.294 229 G C -1.635 173.492 174.900 0.378 0.000 1.489 229 G CA -0.006 45.290 45.100 0.327 0.000 0.836 229 G HN 0.780 nan 8.290 nan 0.000 0.527 230 A N 0.317 123.342 122.820 0.341 0.000 2.301 230 A HA 0.602 4.922 4.320 0.000 0.000 0.287 230 A C 1.463 179.311 177.584 0.441 0.000 1.274 230 A CA 0.449 52.674 52.037 0.315 0.000 0.865 230 A CB -0.003 19.160 19.000 0.272 0.000 1.324 230 A HN 1.077 nan 8.150 nan 0.000 0.508 231 H N -1.118 118.134 119.070 0.304 0.000 2.265 231 H HA -0.235 4.321 4.556 0.000 0.000 0.293 231 H C 1.409 176.967 175.328 0.384 0.000 1.089 231 H CA 2.986 59.190 56.048 0.259 0.000 1.244 231 H CB -0.275 29.460 29.762 -0.044 0.000 1.355 231 H HN 0.730 nan 8.280 nan 0.000 0.485 232 Y N 0.940 121.406 120.300 0.278 0.000 2.639 232 Y HA -0.116 4.434 4.550 0.000 0.000 0.297 232 Y C 2.759 178.668 175.900 0.016 0.000 1.151 232 Y CA 1.153 59.336 58.100 0.137 0.000 1.335 232 Y CB 0.071 38.696 38.460 0.275 0.000 0.994 232 Y HN 0.412 nan 8.280 nan 0.000 0.548 233 T N -3.544 111.094 114.554 0.139 0.000 3.067 233 T HA 0.247 4.597 4.350 0.000 0.000 0.261 233 T C 1.166 175.594 174.700 -0.453 0.000 1.110 233 T CA 0.558 62.636 62.100 -0.037 0.000 1.113 233 T CB -0.125 68.852 68.868 0.182 0.000 0.917 233 T HN 0.231 nan 8.240 nan 0.000 0.499 234 G N -0.484 107.762 108.800 -0.923 0.000 3.257 234 G HA2 0.620 4.580 3.960 0.000 0.000 0.205 234 G HA3 0.620 4.580 3.960 0.000 0.000 0.205 234 G C 0.332 174.213 174.900 -1.697 0.000 1.234 234 G CA -0.290 43.758 45.100 -1.753 0.000 0.918 234 G HN 0.977 nan 8.290 nan 0.000 0.602 235 G N -0.710 106.717 108.800 -2.290 0.000 2.693 235 G HA2 -0.086 3.874 3.960 0.000 0.000 0.226 235 G HA3 -0.086 3.874 3.960 0.000 0.000 0.226 235 G C -1.566 173.231 174.900 -0.171 0.000 1.354 235 G CA 0.218 44.766 45.100 -0.921 0.000 0.873 235 G HN 0.595 nan 8.290 nan 0.000 0.562 236 P HA 0.024 nan 4.420 nan 0.000 0.219 236 P C 1.206 178.463 177.300 -0.071 0.000 1.146 236 P CA 1.877 64.982 63.100 0.008 0.000 0.808 236 P CB -0.213 31.506 31.700 0.031 0.000 0.779 237 D N -0.413 119.907 120.400 -0.132 0.000 2.092 237 D HA -0.186 4.454 4.640 0.000 0.000 0.193 237 D C 1.919 178.116 176.300 -0.172 0.000 0.994 237 D CA 0.838 54.747 54.000 -0.152 0.000 0.828 237 D CB -1.064 39.632 40.800 -0.173 0.000 0.963 237 D HN 0.111 nan 8.370 nan 0.000 0.450 238 L N 0.453 121.533 121.223 -0.238 0.000 2.046 238 L HA -0.159 4.181 4.340 0.000 0.000 0.208 238 L C 1.926 178.677 176.870 -0.198 0.000 1.077 238 L CA 1.030 55.708 54.840 -0.270 0.000 0.747 238 L CB -0.082 41.725 42.059 -0.421 0.000 0.896 238 L HN 0.072 nan 8.230 nan 0.000 0.432 239 I N 0.289 120.779 120.570 -0.133 0.000 2.226 239 I HA -0.264 3.906 4.170 0.000 0.000 0.245 239 I C 2.830 178.882 176.117 -0.108 0.000 1.100 239 I CA 1.549 62.773 61.300 -0.128 0.000 1.374 239 I CB -1.873 36.066 38.000 -0.102 0.000 1.057 239 I HN 0.321 nan 8.210 nan 0.000 0.413 240 A N 0.743 123.507 122.820 -0.092 0.000 1.933 240 A HA -0.126 4.194 4.320 0.000 0.000 0.218 240 A C 2.380 179.916 177.584 -0.080 0.000 1.175 240 A CA 1.315 53.307 52.037 -0.074 0.000 0.628 240 A CB -0.670 18.294 19.000 -0.062 0.000 0.814 240 A HN 0.431 nan 8.150 nan 0.000 0.444 241 L N -1.873 119.289 121.223 -0.102 0.000 2.307 241 L HA 0.070 4.410 4.340 0.000 0.000 0.211 241 L C 2.658 179.463 176.870 -0.109 0.000 1.099 241 L CA 0.811 55.592 54.840 -0.099 0.000 0.816 241 L CB -0.152 41.841 42.059 -0.111 0.000 0.952 241 L HN 0.407 nan 8.230 nan 0.000 0.455 242 A N -0.676 122.063 122.820 -0.135 0.000 2.167 242 A HA 0.442 4.762 4.320 0.000 0.000 0.208 242 A C 1.581 179.096 177.584 -0.116 0.000 1.198 242 A CA 0.664 52.616 52.037 -0.142 0.000 0.863 242 A CB -0.155 18.725 19.000 -0.199 0.000 0.904 242 A HN 0.376 nan 8.150 nan 0.000 0.484 243 G N 0.326 109.061 108.800 -0.108 0.000 2.611 243 G HA2 -0.432 3.528 3.960 0.000 0.000 0.301 243 G HA3 -0.432 3.528 3.960 0.000 0.000 0.301 243 G C 0.507 175.348 174.900 -0.098 0.000 1.233 243 G CA 0.879 45.925 45.100 -0.091 0.000 0.993 243 G HN 0.307 nan 8.290 nan 0.000 0.553 244 D N 1.091 121.444 120.400 -0.078 0.000 2.348 244 D HA 0.336 4.976 4.640 0.000 0.000 0.216 244 D C 2.564 178.822 176.300 -0.070 0.000 0.970 244 D CA 1.624 55.581 54.000 -0.071 0.000 0.889 244 D CB -0.398 40.371 40.800 -0.052 0.000 0.912 244 D HN 0.767 nan 8.370 nan 0.000 0.524 245 A N 0.181 122.953 122.820 -0.081 0.000 2.168 245 A HA 0.121 4.441 4.320 0.000 0.000 0.215 245 A C 2.135 179.662 177.584 -0.095 0.000 1.152 245 A CA 1.296 53.283 52.037 -0.082 0.000 0.716 245 A CB -0.305 18.638 19.000 -0.095 0.000 0.794 245 A HN 0.220 nan 8.150 nan 0.000 0.465 246 A N -0.369 122.380 122.820 -0.118 0.000 2.067 246 A HA 0.148 4.468 4.320 0.000 0.000 0.217 246 A C 0.976 178.525 177.584 -0.057 0.000 1.156 246 A CA 0.581 52.540 52.037 -0.129 0.000 0.683 246 A CB -0.262 18.608 19.000 -0.216 0.000 0.808 246 A HN 0.440 nan 8.150 nan 0.000 0.455 247 E N -0.200 119.961 120.200 -0.065 0.000 2.820 247 E HA 0.229 4.579 4.350 0.000 0.000 0.251 247 E C 1.265 177.884 176.600 0.032 0.000 0.944 247 E CA 1.270 57.645 56.400 -0.042 0.000 0.955 247 E CB -0.438 29.244 29.700 -0.031 0.000 0.904 247 E HN 0.865 nan 8.360 nan 0.000 0.513 248 G N 3.731 112.555 108.800 0.040 0.000 2.205 248 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 248 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 248 G C 0.223 175.236 174.900 0.187 0.000 0.980 248 G CA -0.044 45.116 45.100 0.100 0.000 0.632 248 G HN 0.572 nan 8.290 nan 0.000 0.533 249 F N 1.353 121.344 119.950 0.067 0.000 2.607 249 F HA 0.494 5.021 4.527 0.000 0.000 0.374 249 F C 0.714 176.691 175.800 0.296 0.000 1.104 249 F CA 0.166 58.275 58.000 0.182 0.000 1.296 249 F CB 0.346 39.460 39.000 0.190 0.000 1.085 249 F HN 0.093 nan 8.300 nan 0.000 0.584 250 L N 6.207 127.241 121.223 -0.316 0.000 2.313 250 L HA 0.258 4.599 4.340 0.000 0.000 0.283 250 L C -1.366 175.440 176.870 -0.107 0.000 1.013 250 L CA -0.648 54.129 54.840 -0.105 0.000 0.816 250 L CB 1.257 43.184 42.059 -0.220 0.000 1.236 250 L HN 0.693 nan 8.230 nan 0.000 0.419 251 W N 4.252 125.532 121.300 -0.034 0.000 2.683 251 W HA 0.707 5.367 4.660 0.000 0.000 0.329 251 W C -0.892 175.588 176.519 -0.066 0.000 1.037 251 W CA -1.259 56.066 57.345 -0.033 0.000 1.232 251 W CB 1.621 30.995 29.460 -0.143 0.000 1.390 251 W HN 0.469 nan 8.180 nan 0.000 0.465 252 A N 4.244 126.964 122.820 -0.167 0.000 2.274 252 A HA 0.751 5.071 4.320 0.000 0.000 0.309 252 A C -0.519 176.730 177.584 -0.559 0.000 1.226 252 A CA -0.160 51.683 52.037 -0.322 0.000 0.853 252 A CB 1.215 20.130 19.000 -0.142 0.000 1.146 252 A HN 0.572 nan 8.150 nan 0.000 0.518 253 T N 0.541 114.724 114.554 -0.618 0.000 2.886 253 T HA 0.367 4.717 4.350 0.000 0.000 0.330 253 T C 0.583 175.013 174.700 -0.449 0.000 1.488 253 T CA 0.022 61.799 62.100 -0.537 0.000 1.054 253 T CB 1.405 69.697 68.868 -0.961 0.000 1.348 253 T HN 0.401 nan 8.240 nan 0.000 0.489 254 S N 1.571 117.013 115.700 -0.431 0.000 2.524 254 S HA 0.333 4.803 4.470 0.000 0.000 0.216 254 S C 0.217 174.403 174.600 -0.690 0.000 0.987 254 S CA -0.045 57.798 58.200 -0.596 0.000 0.909 254 S CB -0.168 62.605 63.200 -0.712 0.000 0.781 254 S HN 0.540 nan 8.310 nan 0.000 0.521 255 F N 0.995 120.754 119.950 -0.318 0.000 2.382 255 F HA 0.371 4.898 4.527 0.000 0.000 0.331 255 F C 0.434 176.079 175.800 -0.258 0.000 1.121 255 F CA -1.031 56.833 58.000 -0.228 0.000 1.183 255 F CB 0.287 39.251 39.000 -0.059 0.000 1.207 255 F HN 0.033 nan 8.300 nan 0.000 0.555 256 Y N 1.851 122.228 120.300 0.127 0.000 2.379 256 Y HA 0.149 4.699 4.550 0.000 0.000 0.337 256 Y C 0.621 176.570 175.900 0.082 0.000 1.238 256 Y CA -0.601 57.529 58.100 0.049 0.000 1.405 256 Y CB 0.367 38.845 38.460 0.029 0.000 1.310 256 Y HN 0.236 nan 8.280 nan 0.000 0.569 257 M N 1.129 120.832 119.600 0.171 0.000 2.283 257 M HA 0.268 4.748 4.480 0.000 0.000 0.314 257 M C 1.274 177.597 176.300 0.038 0.000 1.153 257 M CA -0.445 54.908 55.300 0.087 0.000 1.084 257 M CB 0.661 33.208 32.600 -0.089 0.000 1.468 257 M HN 0.817 nan 8.290 nan 0.000 0.474 258 A N 0.775 123.664 122.820 0.114 0.000 2.076 258 A HA -0.161 4.159 4.320 0.000 0.000 0.220 258 A C 1.560 179.208 177.584 0.107 0.000 1.160 258 A CA 1.688 53.797 52.037 0.120 0.000 0.653 258 A CB -1.040 18.050 19.000 0.151 0.000 0.801 258 A HN 0.902 nan 8.150 nan 0.000 0.455 259 H N -1.399 117.738 119.070 0.110 0.000 2.551 259 H HA 0.326 4.882 4.556 0.000 0.000 0.271 259 H C -0.085 175.282 175.328 0.064 0.000 0.984 259 H CA 0.151 56.247 56.048 0.079 0.000 1.164 259 H CB 0.014 29.826 29.762 0.083 0.000 1.437 259 H HN 0.517 nan 8.280 nan 0.000 0.550 260 E N 1.485 121.563 120.200 -0.204 0.000 2.314 260 E HA 0.143 4.493 4.350 0.000 0.000 0.262 260 E C -0.723 175.805 176.600 -0.119 0.000 1.093 260 E CA -0.749 55.574 56.400 -0.129 0.000 0.908 260 E CB 0.928 30.549 29.700 -0.133 0.000 1.091 260 E HN 0.230 nan 8.360 nan 0.000 0.425 261 D N 1.276 121.593 120.400 -0.139 0.000 2.329 261 D HA 0.324 4.964 4.640 0.000 0.000 0.232 261 D C -0.927 175.219 176.300 -0.256 0.000 1.088 261 D CA 0.033 53.943 54.000 -0.149 0.000 0.835 261 D CB 1.609 42.357 40.800 -0.086 0.000 1.078 261 D HN 0.159 nan 8.370 nan 0.000 0.495 262 T N 2.092 116.485 114.554 -0.268 0.000 3.047 262 T HA 0.224 4.575 4.350 0.000 0.000 0.340 262 T C -2.061 172.486 174.700 -0.254 0.000 1.421 262 T CA -0.932 60.954 62.100 -0.356 0.000 1.090 262 T CB 2.433 70.972 68.868 -0.548 0.000 1.292 262 T HN -0.014 nan 8.240 nan 0.000 0.480 263 P HA -0.018 nan 4.420 nan 0.000 0.219 263 P C 1.442 178.579 177.300 -0.272 0.000 1.146 263 P CA 0.974 63.950 63.100 -0.207 0.000 0.808 263 P CB 0.019 31.611 31.700 -0.181 0.000 0.779 264 G N 0.298 108.843 108.800 -0.425 0.000 2.395 264 G HA2 -0.128 3.832 3.960 0.000 0.000 0.214 264 G HA3 -0.128 3.832 3.960 0.000 0.000 0.214 264 G C 1.491 176.241 174.900 -0.250 0.000 1.177 264 G CA 0.200 44.874 45.100 -0.709 0.000 0.794 264 G HN 0.081 nan 8.290 nan 0.000 0.532 265 I N 0.981 121.479 120.570 -0.120 0.000 2.194 265 I HA -0.146 4.024 4.170 0.000 0.000 0.246 265 I C 2.694 178.815 176.117 0.006 0.000 1.093 265 I CA 1.141 62.461 61.300 0.032 0.000 1.355 265 I CB -1.011 36.988 38.000 -0.002 0.000 1.046 265 I HN 0.128 nan 8.210 nan 0.000 0.413 266 R N 0.417 120.879 120.500 -0.062 0.000 2.083 266 R HA -0.198 4.142 4.340 0.000 0.000 0.237 266 R C 2.307 178.579 176.300 -0.048 0.000 1.137 266 R CA 1.402 57.472 56.100 -0.050 0.000 0.951 266 R CB -0.478 29.779 30.300 -0.072 0.000 0.851 266 R HN 0.228 nan 8.270 nan 0.000 0.434 267 L N 1.121 122.293 121.223 -0.086 0.000 2.046 267 L HA -0.223 4.117 4.340 0.000 0.000 0.208 267 L C 2.441 179.264 176.870 -0.077 0.000 1.077 267 L CA 2.015 56.769 54.840 -0.144 0.000 0.747 267 L CB -0.673 41.255 42.059 -0.220 0.000 0.896 267 L HN 0.323 nan 8.230 nan 0.000 0.432 268 Q N -0.774 119.071 119.800 0.076 0.000 2.112 268 Q HA -0.308 4.032 4.340 0.000 0.000 0.206 268 Q C 2.027 178.132 176.000 0.175 0.000 0.987 268 Q CA 2.028 57.929 55.803 0.164 0.000 0.858 268 Q CB -0.124 28.759 28.738 0.243 0.000 0.905 268 Q HN 0.269 nan 8.270 nan 0.000 0.420 269 K N 0.974 121.430 120.400 0.094 0.000 2.002 269 K HA -0.161 4.159 4.320 0.000 0.000 0.209 269 K C 1.881 178.490 176.600 0.015 0.000 1.048 269 K CA 1.856 58.175 56.287 0.054 0.000 0.930 269 K CB -0.438 32.080 32.500 0.030 0.000 0.714 269 K HN 0.510 nan 8.250 nan 0.000 0.438 270 E N 0.239 120.427 120.200 -0.021 0.000 2.058 270 E HA -0.192 4.158 4.350 0.000 0.000 0.194 270 E C 1.961 178.509 176.600 -0.086 0.000 0.997 270 E CA 1.443 57.812 56.400 -0.051 0.000 0.801 270 E CB -0.132 29.531 29.700 -0.062 0.000 0.746 270 E HN 0.248 nan 8.360 nan 0.000 0.450 271 I N 0.660 121.162 120.570 -0.115 0.000 2.252 271 I HA -0.164 4.006 4.170 0.000 0.000 0.245 271 I C 2.574 178.719 176.117 0.047 0.000 1.102 271 I CA 1.083 62.324 61.300 -0.099 0.000 1.385 271 I CB -0.581 37.352 38.000 -0.112 0.000 1.064 271 I HN 0.287 nan 8.210 nan 0.000 0.414 272 G N 1.785 110.673 108.800 0.147 0.000 2.440 272 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 272 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 272 G C 1.664 176.570 174.900 0.010 0.000 1.154 272 G CA 1.236 46.406 45.100 0.116 0.000 0.767 272 G HN 0.397 nan 8.290 nan 0.000 0.552 273 R N 0.800 121.283 120.500 -0.027 0.000 2.075 273 R HA 0.143 4.483 4.340 0.000 0.000 0.232 273 R C 2.204 178.452 176.300 -0.086 0.000 1.126 273 R CA 1.702 57.775 56.100 -0.047 0.000 0.963 273 R CB -0.797 29.481 30.300 -0.038 0.000 0.858 273 R HN 0.341 nan 8.270 nan 0.000 0.435 274 K N -0.084 120.212 120.400 -0.175 0.000 2.059 274 K HA -0.202 4.118 4.320 0.000 0.000 0.212 274 K C 0.614 177.010 176.600 -0.340 0.000 1.050 274 K CA 1.820 57.906 56.287 -0.335 0.000 0.927 274 K CB -0.206 31.942 32.500 -0.587 0.000 0.714 274 K HN 0.407 nan 8.250 nan 0.000 0.447 275 Y N -0.233 120.097 120.300 0.050 0.000 2.532 275 Y HA 0.306 4.856 4.550 0.000 0.000 0.283 275 Y C 0.947 176.844 175.900 -0.005 0.000 1.181 275 Y CA -0.184 57.935 58.100 0.033 0.000 1.256 275 Y CB 0.409 38.901 38.460 0.053 0.000 1.112 275 Y HN 0.296 nan 8.280 nan 0.000 0.521 276 G N 0.994 109.830 108.800 0.059 0.000 2.273 276 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 276 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 276 G C 0.263 175.144 174.900 -0.032 0.000 1.047 276 G CA -0.353 44.752 45.100 0.007 0.000 0.869 276 G HN 0.110 nan 8.290 nan 0.000 0.502 277 R N 0.001 120.476 120.500 -0.042 0.000 2.643 277 R HA 0.312 4.653 4.340 0.000 0.000 0.270 277 R C -1.941 174.275 176.300 -0.140 0.000 1.061 277 R CA -1.792 54.224 56.100 -0.140 0.000 1.107 277 R CB -0.276 29.921 30.300 -0.172 0.000 0.999 277 R HN 0.209 nan 8.270 nan 0.000 0.460 278 P HA 0.067 nan 4.420 nan 0.000 0.269 278 P C 0.418 177.705 177.300 -0.022 0.000 1.209 278 P CA -0.168 62.875 63.100 -0.095 0.000 0.776 278 P CB 0.623 32.262 31.700 -0.102 0.000 0.876 279 E N 2.187 122.380 120.200 -0.011 0.000 2.114 279 E HA -0.265 4.085 4.350 0.000 0.000 0.199 279 E C 1.659 178.268 176.600 0.015 0.000 1.008 279 E CA 1.885 58.282 56.400 -0.005 0.000 0.810 279 E CB -0.436 29.263 29.700 -0.002 0.000 0.739 279 E HN 0.539 nan 8.360 nan 0.000 0.456 280 N N -0.409 118.326 118.700 0.058 0.000 2.381 280 N HA -0.163 4.577 4.740 0.000 0.000 0.182 280 N C 1.731 177.261 175.510 0.034 0.000 1.025 280 N CA 0.854 53.934 53.050 0.051 0.000 0.888 280 N CB -0.534 37.985 38.487 0.053 0.000 0.965 280 N HN 0.248 nan 8.380 nan 0.000 0.438 281 F N 1.013 120.862 119.950 -0.168 0.000 2.128 281 F HA 0.007 4.534 4.527 0.000 0.000 0.295 281 F C 2.263 177.782 175.800 -0.469 0.000 1.100 281 F CA 0.244 58.075 58.000 -0.283 0.000 1.260 281 F CB -0.031 38.764 39.000 -0.342 0.000 1.009 281 F HN -0.102 nan 8.300 nan 0.000 0.476 282 I N 0.954 121.367 120.570 -0.262 0.000 2.194 282 I HA -0.295 3.875 4.170 0.000 0.000 0.246 282 I C 2.257 178.328 176.117 -0.077 0.000 1.093 282 I CA 1.769 62.895 61.300 -0.291 0.000 1.355 282 I CB -1.488 36.443 38.000 -0.115 0.000 1.046 282 I HN 0.365 nan 8.210 nan 0.000 0.413 283 E N -0.476 119.703 120.200 -0.035 0.000 2.479 283 E HA 0.038 4.388 4.350 0.000 0.000 0.193 283 E C 1.026 177.642 176.600 0.028 0.000 1.049 283 E CA -0.030 56.386 56.400 0.027 0.000 0.870 283 E CB -0.010 29.712 29.700 0.037 0.000 0.944 283 E HN 0.194 nan 8.360 nan 0.000 0.492 284 S N 0.668 116.355 115.700 -0.022 0.000 2.549 284 S HA 0.023 4.493 4.470 0.000 0.000 0.283 284 S C 1.003 175.609 174.600 0.010 0.000 1.320 284 S CA -0.397 57.777 58.200 -0.043 0.000 1.058 284 S CB 1.627 64.741 63.200 -0.143 0.000 0.882 284 S HN 0.235 nan 8.310 nan 0.000 0.498 285 V N 5.369 125.287 119.914 0.007 0.000 2.720 285 V HA -0.093 4.027 4.120 0.000 0.000 0.256 285 V C 1.731 177.735 176.094 -0.150 0.000 1.082 285 V CA 1.868 64.164 62.300 -0.006 0.000 1.101 285 V CB -0.611 31.318 31.823 0.178 0.000 0.693 285 V HN 0.819 nan 8.190 nan 0.000 0.479 286 N N -1.021 117.649 118.700 -0.048 0.000 2.354 286 N HA -0.119 4.621 4.740 0.000 0.000 0.179 286 N C 1.630 177.083 175.510 -0.095 0.000 1.021 286 N CA 1.232 54.285 53.050 0.006 0.000 0.887 286 N CB -0.263 38.345 38.487 0.201 0.000 0.974 286 N HN 0.640 nan 8.380 nan 0.000 0.437 287 Y N 2.476 122.643 120.300 -0.221 0.000 2.181 287 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 287 Y C 2.257 177.951 175.900 -0.343 0.000 1.146 287 Y CA 1.487 59.441 58.100 -0.243 0.000 1.164 287 Y CB -0.526 37.854 38.460 -0.134 0.000 0.982 287 Y HN -0.006 nan 8.280 nan 0.000 0.515 288 T N 0.207 114.599 114.554 -0.270 0.000 2.720 288 T HA -0.229 4.121 4.350 0.000 0.000 0.268 288 T C 1.754 176.012 174.700 -0.737 0.000 1.037 288 T CA 1.526 63.357 62.100 -0.449 0.000 1.144 288 T CB -0.508 68.219 68.868 -0.234 0.000 0.864 288 T HN 0.317 nan 8.240 nan 0.000 0.444 289 N N 1.460 119.660 118.700 -0.834 0.000 2.058 289 N HA -0.066 4.674 4.740 0.000 0.000 0.191 289 N C 2.221 177.303 175.510 -0.714 0.000 1.037 289 N CA 1.866 54.460 53.050 -0.760 0.000 0.848 289 N CB -0.962 37.236 38.487 -0.482 0.000 1.021 289 N HN 0.427 nan 8.380 nan 0.000 0.422 290 G N 0.573 108.680 108.800 -1.155 0.000 2.442 290 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 290 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 290 G C 1.644 175.969 174.900 -0.958 0.000 1.141 290 G CA 0.886 45.045 45.100 -1.568 0.000 0.763 290 G HN 0.405 nan 8.290 nan 0.000 0.554 291 M N -0.371 118.665 119.600 -0.940 0.000 2.175 291 M HA 0.100 4.581 4.480 0.000 0.000 0.264 291 M C 2.303 177.990 176.300 -1.022 0.000 1.063 291 M CA 1.039 55.748 55.300 -0.985 0.000 1.119 291 M CB -0.064 31.898 32.600 -1.064 0.000 1.377 291 M HN 0.246 nan 8.290 nan 0.000 0.415 292 L N 0.651 121.309 121.223 -0.942 0.000 2.017 292 L HA -0.051 4.289 4.340 0.000 0.000 0.208 292 L C 2.390 179.136 176.870 -0.206 0.000 1.073 292 L CA 2.255 56.816 54.840 -0.464 0.000 0.745 292 L CB -1.042 40.962 42.059 -0.093 0.000 0.894 292 L HN 0.288 nan 8.230 nan 0.000 0.432 293 A N -0.279 122.408 122.820 -0.221 0.000 1.877 293 A HA -0.121 4.199 4.320 0.000 0.000 0.216 293 A C 2.464 179.983 177.584 -0.109 0.000 1.186 293 A CA 2.061 54.056 52.037 -0.069 0.000 0.620 293 A CB -1.324 17.680 19.000 0.006 0.000 0.822 293 A HN 0.604 nan 8.150 nan 0.000 0.443 294 A N -0.267 122.395 122.820 -0.263 0.000 1.902 294 A HA 0.173 4.494 4.320 0.000 0.000 0.217 294 A C 2.506 179.951 177.584 -0.232 0.000 1.181 294 A CA 2.087 54.000 52.037 -0.208 0.000 0.623 294 A CB -1.024 17.841 19.000 -0.226 0.000 0.818 294 A HN 1.092 nan 8.150 nan 0.000 0.443 295 A N 0.124 122.645 122.820 -0.499 0.000 1.908 295 A HA -0.116 4.204 4.320 0.000 0.000 0.218 295 A C 2.115 179.738 177.584 0.065 0.000 1.181 295 A CA 1.567 53.457 52.037 -0.244 0.000 0.627 295 A CB -0.638 18.319 19.000 -0.073 0.000 0.818 295 A HN 0.518 nan 8.150 nan 0.000 0.445 296 I N -0.312 120.326 120.570 0.114 0.000 2.163 296 I HA -0.308 3.862 4.170 0.000 0.000 0.243 296 I C 3.023 179.110 176.117 -0.050 0.000 1.085 296 I CA 1.155 62.500 61.300 0.075 0.000 1.347 296 I CB -0.520 37.603 38.000 0.206 0.000 1.044 296 I HN 0.375 nan 8.210 nan 0.000 0.408 297 A N 0.630 123.449 122.820 -0.002 0.000 1.865 297 A HA -0.172 4.148 4.320 0.000 0.000 0.217 297 A C 2.433 180.030 177.584 0.021 0.000 1.191 297 A CA 2.043 54.094 52.037 0.024 0.000 0.623 297 A CB -1.094 17.942 19.000 0.061 0.000 0.826 297 A HN 0.242 nan 8.150 nan 0.000 0.444 298 V N 0.164 120.079 119.914 0.003 0.000 2.407 298 V HA -0.240 3.880 4.120 0.000 0.000 0.248 298 V C 2.591 178.705 176.094 0.033 0.000 1.055 298 V CA 2.448 64.764 62.300 0.027 0.000 1.049 298 V CB -0.749 31.102 31.823 0.047 0.000 0.662 298 V HN 0.778 nan 8.190 nan 0.000 0.455 299 E N 0.872 120.994 120.200 -0.131 0.000 2.150 299 E HA -0.138 4.212 4.350 0.000 0.000 0.193 299 E C 2.047 178.538 176.600 -0.181 0.000 0.985 299 E CA 1.506 57.726 56.400 -0.300 0.000 0.814 299 E CB -0.361 28.727 29.700 -1.021 0.000 0.752 299 E HN 0.521 nan 8.360 nan 0.000 0.466 300 A N 0.273 123.016 122.820 -0.128 0.000 1.929 300 A HA -0.063 4.257 4.320 0.000 0.000 0.216 300 A C 1.960 179.564 177.584 0.032 0.000 1.176 300 A CA 1.171 53.173 52.037 -0.058 0.000 0.628 300 A CB -0.461 18.498 19.000 -0.069 0.000 0.816 300 A HN 0.298 nan 8.150 nan 0.000 0.444 301 I N 0.111 120.735 120.570 0.090 0.000 2.208 301 I HA -0.201 3.969 4.170 0.000 0.000 0.245 301 I C 2.417 178.614 176.117 0.133 0.000 1.097 301 I CA 1.396 62.789 61.300 0.156 0.000 1.363 301 I CB -1.049 37.131 38.000 0.301 0.000 1.051 301 I HN 0.393 nan 8.210 nan 0.000 0.413 302 R N 0.579 121.150 120.500 0.117 0.000 2.073 302 R HA -0.138 4.202 4.340 0.000 0.000 0.234 302 R C 2.474 178.809 176.300 0.057 0.000 1.134 302 R CA 1.352 57.505 56.100 0.088 0.000 0.952 302 R CB -0.062 30.285 30.300 0.078 0.000 0.850 302 R HN 0.239 nan 8.270 nan 0.000 0.433 303 R N -0.125 120.398 120.500 0.037 0.000 2.075 303 R HA -0.048 4.292 4.340 0.000 0.000 0.232 303 R C 2.340 178.692 176.300 0.087 0.000 1.126 303 R CA 1.365 57.486 56.100 0.035 0.000 0.963 303 R CB -0.358 29.948 30.300 0.010 0.000 0.858 303 R HN 0.258 nan 8.270 nan 0.000 0.435 304 A N 0.822 123.725 122.820 0.138 0.000 1.948 304 A HA -0.229 4.091 4.320 0.000 0.000 0.220 304 A C 2.048 179.760 177.584 0.213 0.000 1.177 304 A CA 1.320 53.507 52.037 0.251 0.000 0.636 304 A CB -0.357 18.756 19.000 0.188 0.000 0.815 304 A HN 0.263 nan 8.150 nan 0.000 0.449 305 Q N -0.907 118.964 119.800 0.118 0.000 2.083 305 Q HA -0.160 4.180 4.340 0.000 0.000 0.198 305 Q C 2.181 178.211 176.000 0.050 0.000 0.969 305 Q CA 1.449 57.301 55.803 0.083 0.000 0.838 305 Q CB -0.215 28.554 28.738 0.051 0.000 0.900 305 Q HN 0.928 nan 8.270 nan 0.000 0.436 306 E N 0.750 120.966 120.200 0.026 0.000 2.051 306 E HA -0.220 4.130 4.350 0.000 0.000 0.192 306 E C 2.000 178.559 176.600 -0.069 0.000 0.991 306 E CA 0.950 57.342 56.400 -0.013 0.000 0.799 306 E CB -0.009 29.684 29.700 -0.012 0.000 0.748 306 E HN 0.136 nan 8.360 nan 0.000 0.449 307 R N -1.226 119.196 120.500 -0.130 0.000 2.055 307 R HA -0.023 4.317 4.340 0.000 0.000 0.226 307 R C 1.968 177.988 176.300 -0.466 0.000 1.135 307 R CA 1.639 57.501 56.100 -0.397 0.000 0.959 307 R CB -0.052 29.851 30.300 -0.662 0.000 0.854 307 R HN 0.203 nan 8.270 nan 0.000 0.431 308 F N 0.041 120.002 119.950 0.017 0.000 2.717 308 F HA 0.197 4.725 4.527 0.000 0.000 0.295 308 F C 0.825 176.633 175.800 0.014 0.000 1.117 308 F CA 0.041 58.053 58.000 0.019 0.000 1.361 308 F CB 0.365 39.380 39.000 0.026 0.000 1.112 308 F HN -0.068 nan 8.300 nan 0.000 0.594 309 K N 1.894 122.387 120.400 0.155 0.000 3.130 309 K HA -0.287 4.033 4.320 0.000 0.000 0.282 309 K C -0.354 176.305 176.600 0.097 0.000 1.145 309 K CA 1.266 57.609 56.287 0.093 0.000 0.831 309 K CB -1.465 31.066 32.500 0.053 0.000 1.226 309 K HN 0.602 nan 8.250 nan 0.000 0.478 310 R N -0.203 120.379 120.500 0.136 0.000 2.698 310 R HA 0.671 5.011 4.340 0.000 0.000 0.275 310 R C -1.046 175.300 176.300 0.076 0.000 1.001 310 R CA -1.025 55.125 56.100 0.082 0.000 0.896 310 R CB 1.234 31.571 30.300 0.062 0.000 1.218 310 R HN 0.104 nan 8.270 nan 0.000 0.462 311 I N 2.511 123.106 120.570 0.041 0.000 2.420 311 I HA 0.339 4.509 4.170 0.000 0.000 0.282 311 I C -0.511 175.621 176.117 0.025 0.000 1.019 311 I CA -0.301 61.025 61.300 0.044 0.000 1.130 311 I CB 2.101 40.126 38.000 0.042 0.000 1.262 311 I HN 0.889 nan 8.210 nan 0.000 0.454 312 T N 2.465 117.026 114.554 0.012 0.000 2.841 312 T HA 0.226 4.576 4.350 0.000 0.000 0.296 312 T C 1.038 175.749 174.700 0.019 0.000 1.166 312 T CA -0.716 61.385 62.100 0.001 0.000 1.007 312 T CB 1.341 70.188 68.868 -0.034 0.000 1.253 312 T HN 0.547 nan 8.240 nan 0.000 0.511 313 N N 1.506 120.217 118.700 0.019 0.000 2.192 313 N HA -0.175 4.565 4.740 0.000 0.000 0.188 313 N C 1.160 176.706 175.510 0.060 0.000 1.013 313 N CA 1.872 54.946 53.050 0.040 0.000 0.863 313 N CB -0.505 37.975 38.487 -0.012 0.000 0.990 313 N HN 0.826 nan 8.380 nan 0.000 0.430 314 E N -0.180 120.021 120.200 0.001 0.000 2.046 314 E HA -0.093 4.257 4.350 0.000 0.000 0.190 314 E C 2.084 178.671 176.600 -0.021 0.000 0.982 314 E CA 1.872 58.278 56.400 0.009 0.000 0.800 314 E CB -0.185 29.477 29.700 -0.064 0.000 0.756 314 E HN 0.718 nan 8.360 nan 0.000 0.449 315 T N -0.978 113.485 114.554 -0.151 0.000 2.857 315 T HA -0.074 4.276 4.350 0.000 0.000 0.266 315 T C 2.113 176.815 174.700 0.002 0.000 1.048 315 T CA 0.765 62.696 62.100 -0.282 0.000 1.139 315 T CB -0.490 68.181 68.868 -0.328 0.000 0.874 315 T HN -0.062 nan 8.240 nan 0.000 0.455 316 V N 0.787 120.735 119.914 0.056 0.000 2.343 316 V HA -0.108 4.012 4.120 0.000 0.000 0.247 316 V C 2.258 178.392 176.094 0.068 0.000 1.051 316 V CA 1.779 64.127 62.300 0.079 0.000 1.036 316 V CB -0.961 30.921 31.823 0.098 0.000 0.654 316 V HN 0.586 nan 8.190 nan 0.000 0.451 317 Y N 1.017 121.332 120.300 0.026 0.000 2.114 317 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 317 Y C 2.677 178.589 175.900 0.019 0.000 1.165 317 Y CA 2.089 60.222 58.100 0.055 0.000 1.148 317 Y CB -0.174 38.403 38.460 0.195 0.000 0.972 317 Y HN 0.228 nan 8.280 nan 0.000 0.504 318 Q N 0.009 119.827 119.800 0.029 0.000 2.119 318 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 318 Q C 2.570 178.575 176.000 0.009 0.000 0.972 318 Q CA 1.282 57.100 55.803 0.025 0.000 0.847 318 Q CB -0.800 28.061 28.738 0.205 0.000 0.903 318 Q HN 0.643 nan 8.270 nan 0.000 0.433 319 A N 0.771 123.618 122.820 0.046 0.000 1.902 319 A HA -0.140 4.180 4.320 0.000 0.000 0.217 319 A C 2.163 179.686 177.584 -0.102 0.000 1.181 319 A CA 1.070 53.115 52.037 0.014 0.000 0.623 319 A CB -0.587 18.439 19.000 0.043 0.000 0.818 319 A HN 0.297 nan 8.150 nan 0.000 0.443 320 I N 0.151 120.576 120.570 -0.243 0.000 2.252 320 I HA -0.182 3.988 4.170 0.000 0.000 0.245 320 I C 2.328 178.242 176.117 -0.337 0.000 1.102 320 I CA 1.465 62.528 61.300 -0.395 0.000 1.385 320 I CB -0.098 37.386 38.000 -0.859 0.000 1.064 320 I HN 0.318 nan 8.210 nan 0.000 0.414 321 V N -1.822 117.851 119.914 -0.401 0.000 3.217 321 V HA 0.140 4.260 4.120 0.000 0.000 0.264 321 V C 1.847 177.897 176.094 -0.073 0.000 1.135 321 V CA 1.309 63.471 62.300 -0.229 0.000 1.142 321 V CB -1.064 30.570 31.823 -0.314 0.000 0.754 321 V HN 0.372 nan 8.190 nan 0.000 0.484 322 G N -0.388 108.375 108.800 -0.061 0.000 3.042 322 G HA2 0.153 4.113 3.960 0.000 0.000 0.212 322 G HA3 0.153 4.113 3.960 0.000 0.000 0.212 322 G C 0.829 175.735 174.900 0.011 0.000 1.166 322 G CA -0.120 44.977 45.100 -0.005 0.000 0.767 322 G HN 0.478 nan 8.290 nan 0.000 0.546 323 M N 2.406 122.019 119.600 0.021 0.000 3.586 323 M HA 0.253 4.733 4.480 0.000 0.000 0.225 323 M C -0.424 175.901 176.300 0.041 0.000 1.428 323 M CA -0.222 55.109 55.300 0.052 0.000 1.613 323 M CB -0.646 32.016 32.600 0.104 0.000 1.063 323 M HN 0.389 nan 8.290 nan 0.000 0.593 324 N N 0.080 118.795 118.700 0.025 0.000 2.732 324 N HA 0.838 5.579 4.740 0.000 0.000 0.259 324 N C 0.055 175.569 175.510 0.007 0.000 1.402 324 N CA -0.186 52.869 53.050 0.008 0.000 0.829 324 N CB 0.640 39.136 38.487 0.016 0.000 1.495 324 N HN 0.289 nan 8.380 nan 0.000 0.511 325 G N -0.049 108.749 108.800 -0.003 0.000 2.574 325 G HA2 -0.275 3.685 3.960 0.000 0.000 0.286 325 G HA3 -0.275 3.685 3.960 0.000 0.000 0.286 325 G C -1.626 173.274 174.900 -0.001 0.000 1.212 325 G CA 0.231 45.329 45.100 -0.003 0.000 0.979 325 G HN 0.682 nan 8.290 nan 0.000 0.557 326 P HA 0.051 nan 4.420 nan 0.000 0.228 326 P C 1.027 178.338 177.300 0.018 0.000 1.151 326 P CA 1.432 64.537 63.100 0.007 0.000 0.770 326 P CB -0.076 31.628 31.700 0.006 0.000 0.786 327 N N -0.586 118.127 118.700 0.021 0.000 2.251 327 N HA 0.183 4.923 4.740 0.000 0.000 0.217 327 N C -0.002 175.539 175.510 0.052 0.000 1.124 327 N CA -0.307 52.764 53.050 0.034 0.000 0.843 327 N CB 0.171 38.673 38.487 0.024 0.000 1.024 327 N HN -0.021 nan 8.380 nan 0.000 0.501 328 A N 0.627 123.474 122.820 0.045 0.000 2.346 328 A HA 0.263 4.583 4.320 0.000 0.000 0.252 328 A C -0.648 177.022 177.584 0.143 0.000 1.089 328 A CA -0.203 51.867 52.037 0.055 0.000 0.797 328 A CB 0.196 19.193 19.000 -0.005 0.000 1.047 328 A HN 0.324 nan 8.150 nan 0.000 0.494 329 F N 1.103 121.029 119.950 -0.039 0.000 2.404 329 F HA 0.557 5.084 4.527 -0.000 0.000 0.354 329 F C -0.084 175.697 175.800 -0.031 0.000 1.122 329 F CA -1.567 56.424 58.000 -0.014 0.000 1.080 329 F CB 1.361 40.370 39.000 0.015 0.000 1.131 329 F HN 0.414 nan 8.300 nan 0.000 0.471 330 K N 7.057 127.237 120.400 -0.366 0.000 2.682 330 K HA 0.404 4.725 4.320 0.000 0.000 0.189 330 K C -2.502 173.756 176.600 -0.570 0.000 1.062 330 K CA -1.632 54.415 56.287 -0.399 0.000 0.997 330 K CB 0.330 32.720 32.500 -0.183 0.000 1.405 330 K HN 0.284 nan 8.250 nan 0.000 0.588 331 P HA 0.040 nan 4.420 nan 0.000 0.236 331 P C 0.442 177.341 177.300 -0.668 0.000 1.177 331 P CA 0.624 63.275 63.100 -0.748 0.000 0.773 331 P CB 0.238 31.480 31.700 -0.763 0.000 0.878 332 G N -0.638 107.886 108.800 -0.461 0.000 2.171 332 G HA2 -0.267 3.693 3.960 0.000 0.000 0.238 332 G HA3 -0.267 3.693 3.960 0.000 0.000 0.238 332 G C 0.276 175.030 174.900 -0.244 0.000 1.039 332 G CA -0.058 44.851 45.100 -0.319 0.000 0.759 332 G HN 0.202 nan 8.290 nan 0.000 0.501 333 F N 0.392 120.374 119.950 0.054 0.000 2.505 333 F HA 0.619 5.147 4.527 0.000 0.000 0.289 333 F C 1.731 177.647 175.800 0.193 0.000 1.101 333 F CA 0.729 58.829 58.000 0.165 0.000 1.446 333 F CB 0.167 39.226 39.000 0.098 0.000 1.123 333 F HN 0.479 nan 8.300 nan 0.000 0.564 334 A N 0.006 122.865 122.820 0.065 0.000 2.384 334 A HA 0.686 5.006 4.320 0.000 0.000 0.312 334 A C -0.437 176.808 177.584 -0.565 0.000 1.113 334 A CA -0.603 51.191 52.037 -0.405 0.000 0.779 334 A CB 0.871 19.533 19.000 -0.563 0.000 1.307 334 A HN -0.000 nan 8.150 nan 0.000 0.436 335 V N -0.048 119.383 119.914 -0.804 0.000 3.185 335 V HA 0.694 4.814 4.120 0.000 0.000 0.305 335 V C 0.267 176.157 176.094 -0.340 0.000 1.090 335 V CA 0.241 62.131 62.300 -0.683 0.000 1.107 335 V CB 0.870 32.341 31.823 -0.587 0.000 1.061 335 V HN 1.414 nan 8.190 nan 0.000 0.480 336 S N 0.648 116.228 115.700 -0.200 0.000 2.548 336 S HA 0.662 5.132 4.470 0.000 0.000 0.286 336 S C -0.153 174.388 174.600 -0.098 0.000 1.098 336 S CA -0.107 58.007 58.200 -0.143 0.000 0.930 336 S CB 1.311 64.451 63.200 -0.100 0.000 1.070 336 S HN 1.540 nan 8.310 nan 0.000 0.480 337 T N -0.666 113.836 114.554 -0.086 0.000 2.802 337 T HA 0.241 4.591 4.350 0.000 0.000 0.305 337 T C 1.138 175.823 174.700 -0.025 0.000 1.053 337 T CA -0.299 61.776 62.100 -0.043 0.000 1.058 337 T CB 0.227 69.077 68.868 -0.030 0.000 0.988 337 T HN 0.895 nan 8.240 nan 0.000 0.539 338 K N 0.484 120.880 120.400 -0.005 0.000 2.288 338 K HA -0.093 4.227 4.320 0.000 0.000 0.201 338 K C 2.040 178.635 176.600 -0.007 0.000 1.048 338 K CA 0.541 56.826 56.287 -0.003 0.000 0.956 338 K CB -0.087 32.416 32.500 0.006 0.000 0.746 338 K HN 0.425 nan 8.250 nan 0.000 0.461 339 Q N 1.209 121.005 119.800 -0.007 0.000 2.050 339 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 339 Q C 1.424 177.411 176.000 -0.021 0.000 0.980 339 Q CA 1.768 57.565 55.803 -0.011 0.000 0.840 339 Q CB -0.464 28.270 28.738 -0.006 0.000 0.898 339 Q HN 0.477 nan 8.270 nan 0.000 0.424 340 G N 0.014 108.794 108.800 -0.033 0.000 2.642 340 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 340 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 340 G C -0.318 174.549 174.900 -0.056 0.000 1.345 340 G CA -0.103 44.968 45.100 -0.048 0.000 1.043 340 G HN 0.114 nan 8.290 nan 0.000 0.528 341 V N -2.786 117.084 119.914 -0.073 0.000 3.204 341 V HA 0.583 4.703 4.120 0.000 0.000 0.316 341 V C 1.065 177.088 176.094 -0.119 0.000 1.160 341 V CA -0.478 61.773 62.300 -0.082 0.000 1.044 341 V CB 1.540 33.322 31.823 -0.068 0.000 1.136 341 V HN 0.879 nan 8.190 nan 0.000 0.455 342 E N -0.064 120.058 120.200 -0.131 0.000 2.013 342 E HA 0.054 4.404 4.350 0.000 0.000 0.194 342 E C -0.004 176.472 176.600 -0.208 0.000 0.973 342 E CA 0.662 56.960 56.400 -0.171 0.000 0.842 342 E CB 0.143 29.741 29.700 -0.171 0.000 0.801 342 E HN 0.588 nan 8.360 nan 0.000 0.476 343 I N 3.195 123.650 120.570 -0.192 0.000 2.306 343 I HA 0.197 4.367 4.170 0.000 0.000 0.288 343 I C -1.026 174.916 176.117 -0.292 0.000 1.036 343 I CA -0.399 60.752 61.300 -0.248 0.000 1.221 343 I CB 0.403 38.368 38.000 -0.058 0.000 1.385 343 I HN 0.224 nan 8.210 nan 0.000 0.472 344 D N 6.335 126.445 120.400 -0.483 0.000 2.896 344 D HA 0.565 5.205 4.640 0.000 0.000 0.241 344 D C -1.157 174.836 176.300 -0.511 0.000 1.188 344 D CA -0.358 53.425 54.000 -0.362 0.000 0.879 344 D CB 1.607 42.312 40.800 -0.159 0.000 1.553 344 D HN 0.010 nan 8.370 nan 0.000 0.515 345 F N 0.186 120.136 119.950 0.001 0.000 2.593 345 F HA 0.728 5.255 4.527 0.000 0.000 0.320 345 F C 0.845 176.657 175.800 0.020 0.000 1.060 345 F CA -0.445 57.569 58.000 0.024 0.000 0.940 345 F CB 2.486 41.434 39.000 -0.087 0.000 1.268 345 F HN 0.518 nan 8.300 nan 0.000 0.475 346 T N -2.496 112.240 114.554 0.304 0.000 2.778 346 T HA 0.387 4.737 4.350 0.000 0.000 0.293 346 T C 0.467 175.336 174.700 0.281 0.000 1.144 346 T CA -0.913 61.306 62.100 0.198 0.000 1.010 346 T CB 1.813 70.766 68.868 0.142 0.000 1.325 346 T HN 0.418 nan 8.240 nan 0.000 0.515 347 K N 0.578 121.105 120.400 0.211 0.000 2.218 347 K HA -0.052 4.268 4.320 0.000 0.000 0.205 347 K C 2.066 178.853 176.600 0.312 0.000 1.046 347 K CA 1.891 58.352 56.287 0.290 0.000 0.933 347 K CB -0.151 32.469 32.500 0.200 0.000 0.728 347 K HN 0.684 nan 8.250 nan 0.000 0.454 348 S N -1.169 114.661 115.700 0.215 0.000 2.540 348 S HA 0.163 4.633 4.470 0.000 0.000 0.222 348 S C 0.074 174.749 174.600 0.125 0.000 1.008 348 S CA -0.477 57.778 58.200 0.092 0.000 0.939 348 S CB 0.501 63.723 63.200 0.036 0.000 0.865 348 S HN -0.078 nan 8.310 nan 0.000 0.499 349 E N 1.656 122.025 120.200 0.282 0.000 2.141 349 E HA 0.323 4.673 4.350 0.000 0.000 0.259 349 E C -1.009 175.917 176.600 0.542 0.000 0.883 349 E CA -0.214 56.357 56.400 0.286 0.000 0.744 349 E CB 1.092 30.892 29.700 0.166 0.000 1.150 349 E HN 0.328 nan 8.360 nan 0.000 0.420 350 H N 0.387 119.603 119.070 0.244 0.000 2.542 350 H HA 0.220 4.776 4.556 0.000 0.000 0.283 350 H C -0.398 175.201 175.328 0.452 0.000 1.059 350 H CA 0.072 56.315 56.048 0.326 0.000 1.162 350 H CB 0.739 30.457 29.762 -0.073 0.000 1.539 350 H HN 0.094 nan 8.280 nan 0.000 0.543 351 T N -0.480 114.337 114.554 0.438 0.000 2.770 351 T HA 0.366 4.716 4.350 0.000 0.000 0.283 351 T C 1.402 176.132 174.700 0.051 0.000 0.988 351 T CA -0.167 62.090 62.100 0.262 0.000 0.957 351 T CB 1.860 70.790 68.868 0.104 0.000 0.930 351 T HN 0.434 nan 8.240 nan 0.000 0.443 352 G N 2.318 111.083 108.800 -0.057 0.000 2.605 352 G HA2 0.256 4.216 3.960 0.000 0.000 0.215 352 G HA3 0.256 4.216 3.960 0.000 0.000 0.215 352 G C 0.656 175.332 174.900 -0.374 0.000 1.279 352 G CA 0.219 44.959 45.100 -0.601 0.000 0.831 352 G HN 0.876 nan 8.290 nan 0.000 0.560 353 A N 1.227 123.874 122.820 -0.287 0.000 2.527 353 A HA 0.443 4.763 4.320 0.000 0.000 0.313 353 A C 1.365 178.792 177.584 -0.262 0.000 1.410 353 A CA 0.182 52.045 52.037 -0.291 0.000 1.060 353 A CB 0.191 18.971 19.000 -0.367 0.000 1.137 353 A HN 0.512 nan 8.150 nan 0.000 0.542 354 E N 2.971 123.045 120.200 -0.210 0.000 2.427 354 E HA -0.009 4.341 4.350 0.000 0.000 0.196 354 E C 0.706 177.178 176.600 -0.214 0.000 1.028 354 E CA 0.860 57.157 56.400 -0.171 0.000 0.864 354 E CB -0.258 29.381 29.700 -0.101 0.000 0.813 354 E HN 0.518 nan 8.360 nan 0.000 0.514 355 G N 1.352 110.004 108.800 -0.248 0.000 2.451 355 G HA2 0.506 4.466 3.960 0.000 0.000 0.303 355 G HA3 0.506 4.466 3.960 0.000 0.000 0.303 355 G C -0.501 174.167 174.900 -0.387 0.000 1.166 355 G CA -0.397 44.529 45.100 -0.291 0.000 0.884 355 G HN 0.207 nan 8.290 nan 0.000 0.514 356 L N -1.712 119.226 121.223 -0.475 0.000 2.491 356 L HA 0.879 5.219 4.340 0.000 0.000 0.254 356 L C -0.353 176.239 176.870 -0.463 0.000 1.048 356 L CA -1.569 52.974 54.840 -0.495 0.000 0.855 356 L CB 1.506 43.255 42.059 -0.516 0.000 1.466 356 L HN 0.602 nan 8.230 nan 0.000 0.409 357 R N 0.410 120.715 120.500 -0.325 0.000 2.888 357 R HA 0.781 5.121 4.340 0.000 0.000 0.264 357 R C -1.305 174.946 176.300 -0.082 0.000 1.045 357 R CA -1.026 55.019 56.100 -0.092 0.000 0.962 357 R CB 2.019 32.288 30.300 -0.051 0.000 1.210 357 R HN 0.454 nan 8.270 nan 0.000 0.479 358 I N 2.773 123.399 120.570 0.093 0.000 2.359 358 I HA 0.329 4.499 4.170 0.000 0.000 0.294 358 I C -0.398 175.741 176.117 0.037 0.000 0.987 358 I CA -0.631 60.670 61.300 0.002 0.000 1.225 358 I CB 0.886 38.863 38.000 -0.039 0.000 1.366 358 I HN 0.367 nan 8.210 nan 0.000 0.466 359 L N 5.288 126.561 121.223 0.084 0.000 2.333 359 L HA 0.541 4.881 4.340 0.000 0.000 0.269 359 L C 0.129 177.260 176.870 0.434 0.000 1.010 359 L CA -0.465 54.541 54.840 0.278 0.000 0.818 359 L CB 1.549 43.836 42.059 0.379 0.000 1.306 359 L HN 0.549 nan 8.230 nan 0.000 0.430 360 E N 1.052 121.488 120.200 0.395 0.000 2.187 360 E HA 0.695 5.045 4.350 0.000 0.000 0.268 360 E C -1.050 175.653 176.600 0.172 0.000 0.896 360 E CA -1.035 55.548 56.400 0.305 0.000 0.766 360 E CB 1.764 31.561 29.700 0.162 0.000 1.142 360 E HN 0.723 nan 8.360 nan 0.000 0.408 361 A N 5.319 128.076 122.820 -0.104 0.000 2.444 361 A HA 0.236 4.557 4.320 0.000 0.000 0.273 361 A C -0.570 176.879 177.584 -0.224 0.000 1.136 361 A CA -0.028 51.653 52.037 -0.593 0.000 0.799 361 A CB 0.136 18.657 19.000 -0.797 0.000 1.081 361 A HN 0.486 nan 8.150 nan 0.000 0.509 362 K N 2.451 122.743 120.400 -0.180 0.000 2.507 362 K HA 0.460 4.780 4.320 0.000 0.000 0.252 362 K C 0.443 176.983 176.600 -0.101 0.000 0.943 362 K CA -0.224 56.008 56.287 -0.092 0.000 0.808 362 K CB 1.798 34.278 32.500 -0.033 0.000 1.142 362 K HN 1.345 nan 8.250 nan 0.000 0.426 363 G N 1.686 110.434 108.800 -0.086 0.000 2.421 363 G HA2 -0.231 3.729 3.960 0.000 0.000 0.300 363 G HA3 -0.231 3.729 3.960 0.000 0.000 0.300 363 G C 0.818 175.659 174.900 -0.099 0.000 0.974 363 G CA 1.119 46.171 45.100 -0.080 0.000 1.062 363 G HN 1.218 nan 8.290 nan 0.000 0.514 364 G N -1.455 107.263 108.800 -0.137 0.000 2.157 364 G HA2 -0.155 3.806 3.960 0.000 0.000 0.239 364 G HA3 -0.155 3.806 3.960 0.000 0.000 0.239 364 G C 0.247 175.063 174.900 -0.139 0.000 0.982 364 G CA 0.953 45.971 45.100 -0.137 0.000 0.650 364 G HN 1.602 nan 8.290 nan 0.000 0.527 365 R N -0.554 119.846 120.500 -0.167 0.000 2.621 365 R HA 0.605 4.945 4.340 0.000 0.000 0.284 365 R C -1.002 175.238 176.300 -0.101 0.000 0.998 365 R CA -1.040 55.005 56.100 -0.091 0.000 0.895 365 R CB 0.715 30.936 30.300 -0.132 0.000 1.195 365 R HN -0.022 nan 8.270 nan 0.000 0.450 366 F N 3.306 123.367 119.950 0.186 0.000 2.502 366 F HA 0.171 4.698 4.527 0.000 0.000 0.371 366 F C 0.244 176.246 175.800 0.336 0.000 1.083 366 F CA 0.222 58.399 58.000 0.294 0.000 1.174 366 F CB 1.122 40.395 39.000 0.455 0.000 1.096 366 F HN 0.073 nan 8.300 nan 0.000 0.545 367 V N 6.445 126.589 119.914 0.383 0.000 2.459 367 V HA 0.350 4.470 4.120 0.000 0.000 0.295 367 V C -2.058 174.205 176.094 0.281 0.000 1.029 367 V CA -2.154 60.328 62.300 0.303 0.000 0.874 367 V CB 1.730 33.652 31.823 0.166 0.000 0.985 367 V HN 0.465 nan 8.190 nan 0.000 0.438 368 P HA 0.075 nan 4.420 nan 0.000 0.271 368 P C 0.359 177.749 177.300 0.151 0.000 1.226 368 P CA 0.258 63.462 63.100 0.174 0.000 0.765 368 P CB 1.136 32.919 31.700 0.138 0.000 0.835 369 V N 0.703 120.703 119.914 0.143 0.000 3.376 369 V HA 0.251 4.371 4.120 0.000 0.000 0.313 369 V C 0.474 176.648 176.094 0.135 0.000 1.393 369 V CA 0.245 62.628 62.300 0.138 0.000 1.125 369 V CB -0.608 31.310 31.823 0.158 0.000 1.037 369 V HN 0.625 nan 8.190 nan 0.000 0.440 370 T N -3.855 110.775 114.554 0.128 0.000 2.841 370 T HA 0.545 4.895 4.350 0.000 0.000 0.296 370 T C -0.687 174.082 174.700 0.116 0.000 1.166 370 T CA -0.589 61.582 62.100 0.119 0.000 1.007 370 T CB 2.651 71.617 68.868 0.162 0.000 1.253 370 T HN 0.185 nan 8.240 nan 0.000 0.511 371 E N 1.159 121.423 120.200 0.107 0.000 2.345 371 E HA 0.370 4.720 4.350 0.000 0.000 0.259 371 E C -2.405 174.302 176.600 0.178 0.000 1.117 371 E CA -1.942 54.521 56.400 0.104 0.000 0.913 371 E CB 0.797 30.540 29.700 0.071 0.000 1.057 371 E HN 0.409 nan 8.360 nan 0.000 0.432 372 P HA 0.014 nan 4.420 nan 0.000 0.265 372 P C -0.871 176.526 177.300 0.161 0.000 1.193 372 P CA 0.639 63.760 63.100 0.035 0.000 0.765 372 P CB 0.075 31.737 31.700 -0.065 0.000 0.823 373 F N -0.798 119.108 119.950 -0.072 0.000 2.645 373 F HA 0.731 5.258 4.527 -0.000 0.000 0.310 373 F C -0.770 175.000 175.800 -0.050 0.000 1.102 373 F CA -1.040 56.932 58.000 -0.046 0.000 0.952 373 F CB 1.130 40.118 39.000 -0.021 0.000 1.326 373 F HN 0.243 nan 8.300 nan 0.000 0.456 374 T N -0.941 113.624 114.554 0.018 0.000 2.895 374 T HA 0.526 4.876 4.350 0.000 0.000 0.283 374 T C -0.551 174.229 174.700 0.133 0.000 1.014 374 T CA -0.736 61.338 62.100 -0.043 0.000 1.037 374 T CB 1.511 70.386 68.868 0.013 0.000 1.006 374 T HN 0.893 nan 8.240 nan 0.000 0.468 375 S N 1.094 116.862 115.700 0.113 0.000 2.404 375 S HA 0.507 4.977 4.470 0.000 0.000 0.309 375 S C 1.436 176.184 174.600 0.246 0.000 1.076 375 S CA -0.365 57.979 58.200 0.239 0.000 1.095 375 S CB -0.345 62.993 63.200 0.231 0.000 0.972 375 S HN 0.960 nan 8.310 nan 0.000 0.484 376 A N 5.519 128.450 122.820 0.186 0.000 1.933 376 A HA -0.021 4.299 4.320 0.000 0.000 0.218 376 A C 1.949 179.608 177.584 0.125 0.000 1.175 376 A CA 1.276 53.394 52.037 0.135 0.000 0.628 376 A CB -0.715 18.340 19.000 0.092 0.000 0.814 376 A HN 0.813 nan 8.150 nan 0.000 0.444 377 L N -0.895 120.411 121.223 0.138 0.000 2.021 377 L HA -0.205 4.135 4.340 0.000 0.000 0.215 377 L C 2.200 179.160 176.870 0.149 0.000 1.074 377 L CA 2.636 57.549 54.840 0.122 0.000 0.760 377 L CB -1.050 41.082 42.059 0.122 0.000 0.889 377 L HN 0.489 nan 8.230 nan 0.000 0.433 378 F N 0.606 120.606 119.950 0.083 0.000 2.087 378 F HA -0.291 4.236 4.527 0.000 0.000 0.299 378 F C 2.497 178.378 175.800 0.134 0.000 1.100 378 F CA 2.161 60.212 58.000 0.085 0.000 1.226 378 F CB -0.441 38.593 39.000 0.057 0.000 0.983 378 F HN 0.088 nan 8.300 nan 0.000 0.479 379 R N 0.776 121.165 120.500 -0.184 0.000 2.092 379 R HA -0.113 4.227 4.340 0.000 0.000 0.231 379 R C 2.448 178.709 176.300 -0.066 0.000 1.119 379 R CA 1.578 57.565 56.100 -0.188 0.000 0.970 379 R CB -0.433 29.882 30.300 0.024 0.000 0.864 379 R HN 0.375 nan 8.270 nan 0.000 0.440 380 K N 1.177 121.564 120.400 -0.022 0.000 2.009 380 K HA -0.126 4.194 4.320 0.000 0.000 0.210 380 K C 2.067 178.642 176.600 -0.041 0.000 1.049 380 K CA 2.040 58.320 56.287 -0.012 0.000 0.929 380 K CB -1.029 31.475 32.500 0.007 0.000 0.714 380 K HN 0.285 nan 8.250 nan 0.000 0.440 381 V N -0.685 119.204 119.914 -0.040 0.000 2.515 381 V HA -0.173 3.947 4.120 0.000 0.000 0.250 381 V C 2.550 178.582 176.094 -0.103 0.000 1.058 381 V CA 1.785 64.062 62.300 -0.037 0.000 1.064 381 V CB -0.899 30.938 31.823 0.024 0.000 0.675 381 V HN 0.412 nan 8.190 nan 0.000 0.461 382 H N -1.280 117.597 119.070 -0.321 0.000 2.399 382 H HA 0.060 4.616 4.556 0.000 0.000 0.300 382 H C 1.790 176.785 175.328 -0.555 0.000 1.048 382 H CA 1.939 57.687 56.048 -0.501 0.000 1.370 382 H CB 0.357 29.610 29.762 -0.848 0.000 1.428 382 H HN 0.559 nan 8.280 nan 0.000 0.534 383 Y N -0.094 120.079 120.300 -0.212 0.000 2.481 383 Y HA 0.263 4.813 4.550 0.000 0.000 0.258 383 Y C 1.467 177.289 175.900 -0.130 0.000 1.103 383 Y CA 0.605 58.605 58.100 -0.167 0.000 1.287 383 Y CB 0.685 39.076 38.460 -0.115 0.000 1.108 383 Y HN 0.384 nan 8.280 nan 0.000 0.529 384 G N 0.000 108.798 108.800 -0.004 0.000 5.446 384 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 384 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 384 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925