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 3hde_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPPSLRKAVA AAIGGGAIAI ASVLITGPSG NDGLEGVSYI PYKDIVGVWT DATA SEQUENCE VcHGHTGKDI MLGKTYTKAE cKALLNKDLA TVARQINPYI KVDIPETMRG DATA SEQUENCE ALYSFVYNVG AGNFRTSTLL RKINQGDIKG AcDQLRRWTY AGGKQWKGLM DATA SEQUENCE TRREIEREIc LWGQQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.330 55.300 0.049 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 P HA 0.207 nan 4.420 nan 0.000 0.262 2 P C -2.233 175.094 177.300 0.045 0.000 1.182 2 P CA -0.542 62.581 63.100 0.039 0.000 0.761 2 P CB -0.207 31.515 31.700 0.037 0.000 0.795 3 P HA -0.221 nan 4.420 nan 0.000 0.217 3 P C 1.436 178.766 177.300 0.050 0.000 1.148 3 P CA 1.610 64.735 63.100 0.041 0.000 0.828 3 P CB -0.161 31.557 31.700 0.029 0.000 0.783 4 S N -1.319 114.406 115.700 0.042 0.000 2.402 4 S HA -0.131 4.335 4.470 -0.006 0.000 0.229 4 S C 1.855 176.482 174.600 0.045 0.000 1.021 4 S CA 0.840 59.063 58.200 0.039 0.000 0.974 4 S CB -1.454 61.764 63.200 0.031 0.000 0.800 4 S HN -0.011 nan 8.310 nan 0.000 0.484 5 L N 2.036 123.289 121.223 0.052 0.000 2.005 5 L HA 0.124 4.460 4.340 -0.006 0.000 0.207 5 L C 2.750 179.672 176.870 0.087 0.000 1.072 5 L CA 1.520 56.393 54.840 0.055 0.000 0.744 5 L CB -0.771 41.322 42.059 0.056 0.000 0.895 5 L HN 0.202 nan 8.230 nan 0.000 0.433 6 R N -0.392 120.189 120.500 0.134 0.000 2.113 6 R HA -0.250 4.086 4.340 -0.006 0.000 0.244 6 R C 2.312 178.740 176.300 0.213 0.000 1.142 6 R CA 2.070 58.316 56.100 0.243 0.000 0.953 6 R CB -0.441 29.975 30.300 0.193 0.000 0.860 6 R HN 0.395 nan 8.270 nan 0.000 0.438 7 K N -0.186 120.289 120.400 0.124 0.000 2.057 7 K HA -0.063 4.254 4.320 -0.006 0.000 0.206 7 K C 2.148 178.778 176.600 0.050 0.000 1.050 7 K CA 1.204 57.546 56.287 0.091 0.000 0.935 7 K CB -0.087 32.450 32.500 0.061 0.000 0.715 7 K HN 0.164 nan 8.250 nan 0.000 0.439 8 A N 0.840 123.677 122.820 0.029 0.000 1.930 8 A HA -0.105 4.211 4.320 -0.006 0.000 0.217 8 A C 2.291 179.848 177.584 -0.044 0.000 1.175 8 A CA 1.242 53.276 52.037 -0.005 0.000 0.627 8 A CB -0.511 18.485 19.000 -0.007 0.000 0.815 8 A HN 0.067 nan 8.150 nan 0.000 0.443 9 V N -0.126 119.750 119.914 -0.063 0.000 2.307 9 V HA -0.239 3.877 4.120 -0.006 0.000 0.245 9 V C 3.069 179.013 176.094 -0.250 0.000 1.045 9 V CA 1.902 64.086 62.300 -0.193 0.000 1.024 9 V CB -1.234 30.419 31.823 -0.282 0.000 0.651 9 V HN 0.604 nan 8.190 nan 0.000 0.449 10 A N 0.017 122.763 122.820 -0.124 0.000 1.940 10 A HA -0.156 4.160 4.320 -0.006 0.000 0.219 10 A C 2.374 179.935 177.584 -0.040 0.000 1.176 10 A CA 2.170 54.187 52.037 -0.033 0.000 0.631 10 A CB -0.729 18.377 19.000 0.176 0.000 0.814 10 A HN 0.594 nan 8.150 nan 0.000 0.446 11 A N -0.615 122.187 122.820 -0.030 0.000 2.015 11 A HA 0.282 4.598 4.320 -0.006 0.000 0.219 11 A C 2.320 179.873 177.584 -0.052 0.000 1.163 11 A CA 1.697 53.718 52.037 -0.026 0.000 0.646 11 A CB -0.636 18.356 19.000 -0.014 0.000 0.806 11 A HN 1.010 nan 8.150 nan 0.000 0.448 12 A N -0.390 122.378 122.820 -0.087 0.000 2.072 12 A HA 0.186 4.502 4.320 -0.006 0.000 0.216 12 A C 1.910 179.424 177.584 -0.117 0.000 1.156 12 A CA 0.668 52.646 52.037 -0.098 0.000 0.701 12 A CB -0.475 18.457 19.000 -0.114 0.000 0.816 12 A HN 0.449 nan 8.150 nan 0.000 0.458 13 I N 0.119 120.596 120.570 -0.154 0.000 2.248 13 I HA -0.278 3.888 4.170 -0.006 0.000 0.248 13 I C 2.567 178.624 176.117 -0.100 0.000 1.107 13 I CA 1.337 62.535 61.300 -0.170 0.000 1.373 13 I CB -0.472 37.405 38.000 -0.204 0.000 1.055 13 I HN 0.415 nan 8.210 nan 0.000 0.418 14 G N 0.128 108.888 108.800 -0.066 0.000 2.498 14 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.219 14 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.219 14 G C 1.554 176.430 174.900 -0.039 0.000 1.119 14 G CA 0.726 45.801 45.100 -0.041 0.000 0.766 14 G HN 0.535 nan 8.290 nan 0.000 0.552 15 G N -0.480 108.290 108.800 -0.049 0.000 2.813 15 G HA2 0.435 4.391 3.960 -0.006 0.000 0.209 15 G HA3 0.435 4.391 3.960 -0.006 0.000 0.209 15 G C 0.952 175.831 174.900 -0.036 0.000 1.150 15 G CA 0.538 45.615 45.100 -0.039 0.000 0.785 15 G HN 1.284 nan 8.290 nan 0.000 0.535 16 G N -1.272 107.497 108.800 -0.052 0.000 2.757 16 G HA2 0.223 4.179 3.960 -0.006 0.000 0.638 16 G HA3 0.223 4.179 3.960 -0.006 0.000 0.638 16 G C 1.070 175.939 174.900 -0.052 0.000 1.344 16 G CA 0.145 45.217 45.100 -0.046 0.000 0.855 16 G HN 1.114 nan 8.290 nan 0.000 0.537 17 A N -0.593 122.197 122.820 -0.050 0.000 1.958 17 A HA -0.065 4.251 4.320 -0.006 0.000 0.221 17 A C 2.537 180.166 177.584 0.074 0.000 1.178 17 A CA 2.666 54.645 52.037 -0.097 0.000 0.642 17 A CB -0.384 18.454 19.000 -0.270 0.000 0.816 17 A HN 1.008 nan 8.150 nan 0.000 0.453 18 I N -0.356 120.317 120.570 0.171 0.000 2.179 18 I HA -0.236 3.930 4.170 -0.006 0.000 0.242 18 I C 2.951 179.080 176.117 0.020 0.000 1.088 18 I CA 1.528 62.911 61.300 0.137 0.000 1.357 18 I CB -1.629 36.400 38.000 0.050 0.000 1.051 18 I HN 0.379 nan 8.210 nan 0.000 0.409 19 A N 1.022 123.831 122.820 -0.018 0.000 1.933 19 A HA -0.141 4.175 4.320 -0.006 0.000 0.218 19 A C 2.362 179.896 177.584 -0.082 0.000 1.175 19 A CA 1.226 53.230 52.037 -0.055 0.000 0.628 19 A CB -0.673 18.294 19.000 -0.056 0.000 0.814 19 A HN 0.374 nan 8.150 nan 0.000 0.444 20 I N -0.364 120.147 120.570 -0.097 0.000 2.252 20 I HA -0.259 3.907 4.170 -0.006 0.000 0.245 20 I C 2.955 179.002 176.117 -0.117 0.000 1.102 20 I CA 1.073 62.286 61.300 -0.145 0.000 1.385 20 I CB -0.361 37.519 38.000 -0.200 0.000 1.064 20 I HN 0.357 nan 8.210 nan 0.000 0.414 21 A N -0.293 122.485 122.820 -0.070 0.000 1.930 21 A HA -0.213 4.103 4.320 -0.006 0.000 0.217 21 A C 2.483 179.996 177.584 -0.118 0.000 1.175 21 A CA 2.023 54.028 52.037 -0.053 0.000 0.627 21 A CB -0.735 18.306 19.000 0.068 0.000 0.815 21 A HN 0.374 nan 8.150 nan 0.000 0.443 22 S N -0.746 114.878 115.700 -0.126 0.000 2.383 22 S HA -0.125 4.342 4.470 -0.006 0.000 0.229 22 S C 1.881 176.373 174.600 -0.180 0.000 1.030 22 S CA 1.630 59.720 58.200 -0.184 0.000 1.002 22 S CB -0.388 62.725 63.200 -0.145 0.000 0.829 22 S HN 0.289 nan 8.310 nan 0.000 0.467 23 V N 1.688 121.523 119.914 -0.131 0.000 2.379 23 V HA -0.057 4.059 4.120 -0.006 0.000 0.245 23 V C 2.322 178.360 176.094 -0.093 0.000 1.044 23 V CA 1.509 63.745 62.300 -0.107 0.000 1.036 23 V CB -0.526 31.239 31.823 -0.096 0.000 0.664 23 V HN 0.466 nan 8.190 nan 0.000 0.453 24 L N -0.732 120.436 121.223 -0.092 0.000 2.042 24 L HA -0.225 4.111 4.340 -0.006 0.000 0.210 24 L C 2.285 179.114 176.870 -0.067 0.000 1.076 24 L CA 1.787 56.590 54.840 -0.061 0.000 0.749 24 L CB -0.401 41.629 42.059 -0.049 0.000 0.893 24 L HN 0.298 nan 8.230 nan 0.000 0.432 25 I N -0.745 119.748 120.570 -0.129 0.000 2.233 25 I HA -0.227 3.940 4.170 -0.006 0.000 0.243 25 I C 2.590 178.627 176.117 -0.133 0.000 1.093 25 I CA 1.843 63.047 61.300 -0.159 0.000 1.380 25 I CB -0.336 37.461 38.000 -0.338 0.000 1.067 25 I HN 0.380 nan 8.210 nan 0.000 0.413 26 T N -1.690 112.750 114.554 -0.191 0.000 3.054 26 T HA 0.334 4.681 4.350 -0.006 0.000 0.259 26 T C 1.137 175.817 174.700 -0.034 0.000 1.092 26 T CA 0.356 62.370 62.100 -0.143 0.000 1.121 26 T CB -0.167 68.556 68.868 -0.241 0.000 0.912 26 T HN 0.531 nan 8.240 nan 0.000 0.489 27 G N 2.627 111.402 108.800 -0.042 0.000 2.880 27 G HA2 -0.125 3.831 3.960 -0.006 0.000 0.617 27 G HA3 -0.125 3.831 3.960 -0.006 0.000 0.617 27 G C -1.599 173.297 174.900 -0.007 0.000 1.493 27 G CA -0.342 44.751 45.100 -0.011 0.000 0.916 27 G HN 0.218 nan 8.290 nan 0.000 0.553 28 P HA -0.062 nan 4.420 nan 0.000 0.219 28 P C 1.516 178.827 177.300 0.019 0.000 1.146 28 P CA 2.030 65.133 63.100 0.006 0.000 0.808 28 P CB 0.167 31.874 31.700 0.011 0.000 0.779 29 S N -2.031 113.688 115.700 0.030 0.000 2.524 29 S HA 0.355 4.821 4.470 -0.006 0.000 0.215 29 S C 1.567 176.209 174.600 0.071 0.000 0.986 29 S CA 0.659 58.885 58.200 0.044 0.000 0.911 29 S CB -0.734 62.491 63.200 0.042 0.000 0.805 29 S HN 0.298 nan 8.310 nan 0.000 0.501 30 G N 1.373 110.220 108.800 0.078 0.000 2.284 30 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.247 30 G HA3 -0.322 3.634 3.960 -0.006 0.000 0.247 30 G C 0.694 175.687 174.900 0.155 0.000 1.012 30 G CA 0.607 45.791 45.100 0.140 0.000 0.618 30 G HN 0.599 nan 8.290 nan 0.000 0.521 31 N N 1.055 119.822 118.700 0.111 0.000 2.356 31 N HA 0.230 4.966 4.740 -0.006 0.000 0.178 31 N C 0.529 176.079 175.510 0.066 0.000 1.075 31 N CA 0.914 54.020 53.050 0.093 0.000 0.889 31 N CB 0.268 38.803 38.487 0.080 0.000 0.999 31 N HN 0.517 nan 8.380 nan 0.000 0.464 32 D N -0.413 120.021 120.400 0.056 0.000 2.788 32 D HA 0.216 4.852 4.640 -0.006 0.000 0.289 32 D C 0.554 176.874 176.300 0.033 0.000 1.340 32 D CA -0.488 53.537 54.000 0.041 0.000 0.831 32 D CB -0.205 40.617 40.800 0.036 0.000 1.103 32 D HN 0.066 nan 8.370 nan 0.000 0.476 33 G N -0.232 108.588 108.800 0.033 0.000 2.583 33 G HA2 0.390 4.346 3.960 -0.006 0.000 0.280 33 G HA3 0.390 4.346 3.960 -0.006 0.000 0.280 33 G C 0.812 175.729 174.900 0.028 0.000 1.376 33 G CA -0.799 44.311 45.100 0.017 0.000 1.043 33 G HN 0.163 nan 8.290 nan 0.000 0.538 34 L N -0.505 120.732 121.223 0.024 0.000 2.240 34 L HA 0.123 4.460 4.340 -0.006 0.000 0.211 34 L C 0.723 177.628 176.870 0.058 0.000 1.106 34 L CA 0.780 55.646 54.840 0.043 0.000 0.793 34 L CB -0.121 41.967 42.059 0.049 0.000 0.927 34 L HN 0.293 nan 8.230 nan 0.000 0.446 35 E N 0.562 120.801 120.200 0.064 0.000 2.216 35 E HA 0.294 4.640 4.350 -0.006 0.000 0.279 35 E C 0.022 176.678 176.600 0.092 0.000 0.997 35 E CA -0.194 56.268 56.400 0.102 0.000 0.817 35 E CB 1.682 31.480 29.700 0.163 0.000 1.096 35 E HN 0.079 nan 8.360 nan 0.000 0.393 36 G N 0.833 109.682 108.800 0.082 0.000 2.699 36 G HA2 0.312 4.268 3.960 -0.006 0.000 0.246 36 G HA3 0.312 4.268 3.960 -0.006 0.000 0.246 36 G C -0.559 174.381 174.900 0.066 0.000 1.219 36 G CA -0.225 44.910 45.100 0.060 0.000 0.866 36 G HN 0.295 nan 8.290 nan 0.000 0.572 37 V N -0.694 119.223 119.914 0.005 0.000 2.932 37 V HA 0.796 4.912 4.120 -0.006 0.000 0.307 37 V C -0.740 175.249 176.094 -0.174 0.000 1.147 37 V CA -0.122 62.107 62.300 -0.117 0.000 0.951 37 V CB 2.246 33.969 31.823 -0.167 0.000 1.031 37 V HN 1.322 nan 8.190 nan 0.000 0.426 38 S N 4.252 119.781 115.700 -0.286 0.000 2.592 38 S HA 0.527 4.993 4.470 -0.006 0.000 0.275 38 S C -0.728 173.687 174.600 -0.309 0.000 1.169 38 S CA -0.422 57.670 58.200 -0.181 0.000 0.958 38 S CB 1.317 64.600 63.200 0.138 0.000 1.095 38 S HN 0.706 nan 8.310 nan 0.000 0.471 39 Y N 3.562 123.895 120.300 0.055 0.000 2.490 39 Y HA 0.470 5.016 4.550 -0.007 0.000 0.281 39 Y C 0.527 176.520 175.900 0.155 0.000 1.174 39 Y CA 0.033 58.179 58.100 0.077 0.000 1.295 39 Y CB 0.195 38.700 38.460 0.075 0.000 1.062 39 Y HN 0.485 nan 8.280 nan 0.000 0.522 40 I N 1.575 122.286 120.570 0.236 0.000 2.406 40 I HA 0.321 4.487 4.170 -0.006 0.000 0.290 40 I C -2.502 173.755 176.117 0.234 0.000 0.999 40 I CA -2.653 58.791 61.300 0.240 0.000 1.124 40 I CB 1.871 39.996 38.000 0.209 0.000 1.289 40 I HN -0.244 nan 8.210 nan 0.000 0.441 41 P HA 0.009 nan 4.420 nan 0.000 0.265 41 P C -1.529 176.039 177.300 0.448 0.000 1.187 41 P CA 0.417 63.651 63.100 0.224 0.000 0.766 41 P CB 0.123 31.939 31.700 0.193 0.000 0.820 42 Y N -0.892 119.573 120.300 0.274 0.000 2.562 42 Y HA 0.548 5.095 4.550 -0.005 0.000 0.345 42 Y C -0.634 175.121 175.900 -0.242 0.000 1.045 42 Y CA -1.621 56.533 58.100 0.089 0.000 1.028 42 Y CB 1.408 39.864 38.460 -0.006 0.000 1.297 42 Y HN 0.040 nan 8.280 nan 0.000 0.463 43 K N 3.530 123.597 120.400 -0.555 0.000 2.312 43 K HA 0.104 4.420 4.320 -0.006 0.000 0.287 43 K C -0.613 175.833 176.600 -0.257 0.000 1.062 43 K CA -0.341 55.474 56.287 -0.787 0.000 0.934 43 K CB 0.492 32.403 32.500 -0.981 0.000 1.027 43 K HN 0.906 nan 8.250 nan 0.000 0.478 44 D N 2.170 122.408 120.400 -0.270 0.000 2.447 44 D HA -0.017 4.619 4.640 -0.006 0.000 0.265 44 D C 1.026 177.255 176.300 -0.119 0.000 1.250 44 D CA -0.457 53.491 54.000 -0.087 0.000 1.046 44 D CB 0.382 41.115 40.800 -0.112 0.000 1.095 44 D HN 0.332 nan 8.370 nan 0.000 0.555 45 I N -1.664 118.855 120.570 -0.085 0.000 3.444 45 I HA 0.016 4.182 4.170 -0.006 0.000 0.287 45 I C 1.452 177.517 176.117 -0.086 0.000 1.302 45 I CA 0.128 61.377 61.300 -0.085 0.000 1.368 45 I CB -1.306 36.649 38.000 -0.074 0.000 1.048 45 I HN 0.348 nan 8.210 nan 0.000 0.487 46 V N -1.166 118.689 119.914 -0.098 0.000 3.444 46 V HA 0.690 4.807 4.120 -0.006 0.000 0.308 46 V C 1.329 177.357 176.094 -0.109 0.000 1.371 46 V CA 0.031 62.279 62.300 -0.087 0.000 1.141 46 V CB -0.934 30.845 31.823 -0.073 0.000 1.037 46 V HN 0.653 nan 8.190 nan 0.000 0.433 47 G N 0.109 108.815 108.800 -0.158 0.000 2.147 47 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.244 47 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.244 47 G C -0.058 174.696 174.900 -0.243 0.000 1.005 47 G CA 0.112 45.089 45.100 -0.205 0.000 0.713 47 G HN 0.876 nan 8.290 nan 0.000 0.515 48 V N 0.241 120.007 119.914 -0.247 0.000 2.394 48 V HA 0.576 4.692 4.120 -0.006 0.000 0.282 48 V C 0.554 176.468 176.094 -0.301 0.000 1.031 48 V CA -0.919 61.259 62.300 -0.204 0.000 0.881 48 V CB 0.925 32.657 31.823 -0.153 0.000 0.982 48 V HN 0.312 nan 8.190 nan 0.000 0.451 49 W N 3.202 124.404 121.300 -0.163 0.000 2.216 49 W HA 0.463 5.123 4.660 0.001 0.000 0.326 49 W C 0.597 176.932 176.519 -0.307 0.000 1.319 49 W CA 0.244 57.465 57.345 -0.206 0.000 1.213 49 W CB 0.700 30.082 29.460 -0.129 0.000 1.171 49 W HN 0.458 nan 8.180 nan 0.000 0.557 50 T N 2.548 116.943 114.554 -0.265 0.000 2.900 50 T HA 0.650 4.996 4.350 -0.006 0.000 0.295 50 T C -1.293 173.176 174.700 -0.384 0.000 1.044 50 T CA -0.680 61.160 62.100 -0.433 0.000 0.995 50 T CB 2.104 70.518 68.868 -0.757 0.000 1.072 50 T HN 0.275 nan 8.240 nan 0.000 0.473 51 V N 1.185 120.945 119.914 -0.258 0.000 3.232 51 V HA 0.607 4.724 4.120 -0.006 0.000 0.303 51 V C -0.042 175.906 176.094 -0.245 0.000 1.311 51 V CA -0.348 61.797 62.300 -0.258 0.000 1.061 51 V CB 1.396 32.954 31.823 -0.442 0.000 1.085 51 V HN 1.310 nan 8.190 nan 0.000 0.447 52 c N 1.402 119.792 118.600 -0.349 0.000 0.168 52 c HA -0.230 4.336 4.570 -0.006 0.000 0.017 52 c C 0.922 174.761 174.090 -0.418 0.000 0.171 52 c CA 0.929 56.967 56.329 -0.484 0.000 0.499 52 c CB -1.746 40.543 42.510 -0.368 0.000 3.212 52 c HN 1.013 nan 8.230 nan 0.000 1.118 53 H N 2.365 121.406 119.070 -0.049 0.000 2.768 53 H HA 0.380 4.932 4.556 -0.006 0.000 0.228 53 H C 1.340 176.754 175.328 0.143 0.000 1.812 53 H CA 0.974 57.030 56.048 0.014 0.000 1.273 53 H CB -0.881 28.873 29.762 -0.013 0.000 1.631 53 H HN 1.419 nan 8.280 nan 0.000 0.526 54 G N 1.464 110.345 108.800 0.136 0.000 2.132 54 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.228 54 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.228 54 G C 0.001 174.921 174.900 0.033 0.000 1.000 54 G CA 0.088 45.236 45.100 0.081 0.000 0.693 54 G HN 0.726 nan 8.290 nan 0.000 0.515 55 H N 1.324 120.379 119.070 -0.026 0.000 2.803 55 H HA 0.565 5.116 4.556 -0.008 0.000 0.330 55 H C 0.779 176.030 175.328 -0.127 0.000 1.057 55 H CA 1.089 57.105 56.048 -0.054 0.000 1.458 55 H CB 0.717 30.447 29.762 -0.053 0.000 1.470 55 H HN 0.446 nan 8.280 nan 0.000 0.560 56 T N 2.154 116.283 114.554 -0.708 0.000 2.908 56 T HA 0.779 5.125 4.350 -0.006 0.000 0.290 56 T C 0.038 174.341 174.700 -0.662 0.000 1.034 56 T CA -0.240 61.528 62.100 -0.554 0.000 1.010 56 T CB 1.867 70.540 68.868 -0.324 0.000 1.068 56 T HN 1.015 nan 8.240 nan 0.000 0.481 57 G N 0.799 109.388 108.800 -0.351 0.000 2.340 57 G HA2 0.359 4.315 3.960 -0.006 0.000 0.300 57 G HA3 0.359 4.315 3.960 -0.006 0.000 0.300 57 G C -0.590 174.273 174.900 -0.062 0.000 1.488 57 G CA -0.824 44.161 45.100 -0.191 0.000 0.878 57 G HN 0.702 nan 8.290 nan 0.000 0.618 58 K N 0.013 120.400 120.400 -0.021 0.000 2.458 58 K HA 0.138 4.454 4.320 -0.006 0.000 0.194 58 K C 1.797 178.406 176.600 0.016 0.000 1.024 58 K CA 1.048 57.332 56.287 -0.006 0.000 1.108 58 K CB 0.269 32.765 32.500 -0.007 0.000 0.846 58 K HN 0.545 nan 8.250 nan 0.000 0.518 59 D N -0.230 120.204 120.400 0.056 0.000 2.305 59 D HA -0.094 4.542 4.640 -0.006 0.000 0.206 59 D C 0.509 176.880 176.300 0.119 0.000 0.974 59 D CA 0.088 54.143 54.000 0.091 0.000 0.871 59 D CB 0.077 40.961 40.800 0.139 0.000 0.947 59 D HN 0.137 nan 8.370 nan 0.000 0.516 60 I N 1.559 122.200 120.570 0.118 0.000 2.741 60 I HA -0.029 4.137 4.170 -0.006 0.000 0.288 60 I C 0.995 177.157 176.117 0.076 0.000 1.192 60 I CA 0.030 61.414 61.300 0.140 0.000 1.426 60 I CB 0.716 38.748 38.000 0.054 0.000 1.367 60 I HN 0.087 nan 8.210 nan 0.000 0.563 61 M N 7.157 126.858 119.600 0.169 0.000 2.077 61 M HA 0.303 4.779 4.480 -0.006 0.000 0.348 61 M C 0.654 176.957 176.300 0.006 0.000 1.252 61 M CA -0.066 55.260 55.300 0.043 0.000 1.096 61 M CB 0.315 32.925 32.600 0.016 0.000 1.568 61 M HN 0.678 nan 8.290 nan 0.000 0.456 62 L N 3.066 124.200 121.223 -0.148 0.000 1.990 62 L HA -0.068 4.268 4.340 -0.006 0.000 0.213 62 L C 2.014 178.822 176.870 -0.103 0.000 1.072 62 L CA 2.123 56.808 54.840 -0.259 0.000 0.755 62 L CB -0.345 41.446 42.059 -0.446 0.000 0.889 62 L HN 0.937 nan 8.230 nan 0.000 0.432 63 G N 0.718 109.477 108.800 -0.069 0.000 3.717 63 G HA2 0.191 4.147 3.960 -0.006 0.000 0.258 63 G HA3 0.191 4.147 3.960 -0.006 0.000 0.258 63 G C -0.012 174.888 174.900 -0.001 0.000 1.088 63 G CA -0.092 44.994 45.100 -0.023 0.000 1.737 63 G HN 0.186 nan 8.290 nan 0.000 0.648 64 K N 0.115 120.541 120.400 0.042 0.000 2.498 64 K HA 0.449 4.765 4.320 -0.006 0.000 0.254 64 K C -1.152 175.513 176.600 0.109 0.000 0.933 64 K CA -0.603 55.693 56.287 0.015 0.000 0.806 64 K CB 1.799 34.243 32.500 -0.094 0.000 1.301 64 K HN -0.020 nan 8.250 nan 0.000 0.432 65 T N 3.654 118.240 114.554 0.053 0.000 2.733 65 T HA 0.267 4.613 4.350 -0.006 0.000 0.294 65 T C -0.790 173.970 174.700 0.100 0.000 0.956 65 T CA -0.185 61.998 62.100 0.139 0.000 0.987 65 T CB -0.154 68.765 68.868 0.085 0.000 0.920 65 T HN 0.315 nan 8.240 nan 0.000 0.470 66 Y N 2.466 122.828 120.300 0.105 0.000 2.319 66 Y HA 0.289 4.833 4.550 -0.009 0.000 0.328 66 Y C 1.823 177.795 175.900 0.121 0.000 1.133 66 Y CA -0.779 57.383 58.100 0.102 0.000 1.265 66 Y CB 0.664 39.186 38.460 0.104 0.000 1.218 66 Y HN 0.593 nan 8.280 nan 0.000 0.508 67 T N -0.101 114.546 114.554 0.155 0.000 2.868 67 T HA 0.125 4.471 4.350 -0.006 0.000 0.292 67 T C 1.199 175.980 174.700 0.136 0.000 1.028 67 T CA -1.038 61.103 62.100 0.069 0.000 1.059 67 T CB 1.150 70.026 68.868 0.013 0.000 0.991 67 T HN 0.604 nan 8.240 nan 0.000 0.531 68 K N 0.828 121.246 120.400 0.029 0.000 2.173 68 K HA -0.188 4.128 4.320 -0.006 0.000 0.207 68 K C 2.248 178.929 176.600 0.135 0.000 1.046 68 K CA 1.716 58.068 56.287 0.109 0.000 0.929 68 K CB -0.767 31.740 32.500 0.011 0.000 0.720 68 K HN 0.815 nan 8.250 nan 0.000 0.453 69 A N 0.440 123.309 122.820 0.082 0.000 1.984 69 A HA -0.054 4.263 4.320 -0.006 0.000 0.214 69 A C 1.874 179.504 177.584 0.078 0.000 1.173 69 A CA 0.677 52.755 52.037 0.068 0.000 0.673 69 A CB -0.104 18.916 19.000 0.034 0.000 0.830 69 A HN 0.291 nan 8.150 nan 0.000 0.453 70 E N -0.663 119.593 120.200 0.093 0.000 2.110 70 E HA -0.176 4.170 4.350 -0.006 0.000 0.193 70 E C 1.903 178.584 176.600 0.136 0.000 0.988 70 E CA 1.287 57.754 56.400 0.112 0.000 0.804 70 E CB -0.287 29.497 29.700 0.140 0.000 0.745 70 E HN 0.663 nan 8.360 nan 0.000 0.458 71 c N 0.615 119.315 118.600 0.166 0.000 2.457 71 c HA -0.092 4.474 4.570 -0.006 0.000 0.278 71 c C 2.947 177.145 174.090 0.178 0.000 1.309 71 c CA 1.419 57.819 56.329 0.119 0.000 1.735 71 c CB -0.796 41.750 42.510 0.060 0.000 1.992 71 c HN 0.538 nan 8.230 nan 0.000 0.493 72 K N 0.584 121.093 120.400 0.181 0.000 2.097 72 K HA 0.039 4.355 4.320 -0.006 0.000 0.206 72 K C 2.041 178.675 176.600 0.057 0.000 1.049 72 K CA 1.827 58.190 56.287 0.126 0.000 0.933 72 K CB -1.031 31.522 32.500 0.088 0.000 0.717 72 K HN 0.603 nan 8.250 nan 0.000 0.442 73 A N 0.611 123.457 122.820 0.044 0.000 1.929 73 A HA 0.136 4.452 4.320 -0.006 0.000 0.216 73 A C 2.446 180.025 177.584 -0.008 0.000 1.176 73 A CA 1.255 53.300 52.037 0.013 0.000 0.628 73 A CB -0.222 18.785 19.000 0.013 0.000 0.816 73 A HN 0.419 nan 8.150 nan 0.000 0.444 74 L N -1.049 120.158 121.223 -0.027 0.000 2.056 74 L HA -0.158 4.178 4.340 -0.006 0.000 0.207 74 L C 2.546 179.405 176.870 -0.017 0.000 1.078 74 L CA 1.104 55.875 54.840 -0.116 0.000 0.749 74 L CB -0.495 41.379 42.059 -0.308 0.000 0.901 74 L HN 0.452 nan 8.230 nan 0.000 0.433 75 L N 0.248 121.495 121.223 0.041 0.000 2.017 75 L HA -0.200 4.136 4.340 -0.006 0.000 0.208 75 L C 2.243 179.095 176.870 -0.030 0.000 1.073 75 L CA 1.790 56.644 54.840 0.023 0.000 0.745 75 L CB -0.860 41.172 42.059 -0.045 0.000 0.894 75 L HN 0.226 nan 8.230 nan 0.000 0.432 76 N N 0.115 118.796 118.700 -0.032 0.000 2.104 76 N HA -0.240 4.497 4.740 -0.006 0.000 0.190 76 N C 1.843 177.332 175.510 -0.034 0.000 1.024 76 N CA 1.585 54.609 53.050 -0.042 0.000 0.853 76 N CB -0.304 38.166 38.487 -0.030 0.000 1.008 76 N HN 0.457 nan 8.380 nan 0.000 0.424 77 K N 0.680 121.072 120.400 -0.014 0.000 2.057 77 K HA -0.118 4.198 4.320 -0.006 0.000 0.207 77 K C 0.849 177.456 176.600 0.012 0.000 1.049 77 K CA 1.388 57.672 56.287 -0.004 0.000 0.931 77 K CB 0.081 32.583 32.500 0.002 0.000 0.714 77 K HN 0.020 nan 8.250 nan 0.000 0.440 78 D N 0.808 121.241 120.400 0.054 0.000 2.123 78 D HA -0.101 4.536 4.640 -0.006 0.000 0.200 78 D C 2.008 178.334 176.300 0.044 0.000 0.976 78 D CA 0.847 54.912 54.000 0.108 0.000 0.831 78 D CB -0.071 40.896 40.800 0.277 0.000 0.974 78 D HN 0.216 nan 8.370 nan 0.000 0.469 79 L N 0.737 121.948 121.223 -0.021 0.000 2.131 79 L HA -0.129 4.207 4.340 -0.006 0.000 0.210 79 L C 2.469 179.192 176.870 -0.245 0.000 1.092 79 L CA 0.920 55.673 54.840 -0.146 0.000 0.759 79 L CB -0.327 41.627 42.059 -0.174 0.000 0.903 79 L HN -0.027 nan 8.230 nan 0.000 0.435 80 A N -0.442 122.287 122.820 -0.152 0.000 1.933 80 A HA -0.201 4.115 4.320 -0.006 0.000 0.218 80 A C 2.354 179.855 177.584 -0.139 0.000 1.175 80 A CA 2.320 54.269 52.037 -0.145 0.000 0.628 80 A CB -0.832 18.122 19.000 -0.077 0.000 0.814 80 A HN 0.378 nan 8.150 nan 0.000 0.444 81 T N -0.361 114.137 114.554 -0.094 0.000 2.708 81 T HA -0.111 4.235 4.350 -0.006 0.000 0.266 81 T C 1.888 176.523 174.700 -0.110 0.000 1.037 81 T CA 1.491 63.548 62.100 -0.071 0.000 1.146 81 T CB -0.464 68.384 68.868 -0.032 0.000 0.865 81 T HN 0.150 nan 8.240 nan 0.000 0.435 82 V N 1.844 121.666 119.914 -0.154 0.000 2.282 82 V HA -0.237 3.879 4.120 -0.006 0.000 0.249 82 V C 2.895 178.816 176.094 -0.288 0.000 1.057 82 V CA 1.867 64.044 62.300 -0.205 0.000 1.032 82 V CB -1.284 30.416 31.823 -0.206 0.000 0.645 82 V HN 0.550 nan 8.190 nan 0.000 0.447 83 A N -0.080 122.446 122.820 -0.489 0.000 1.865 83 A HA -0.267 4.050 4.320 -0.006 0.000 0.217 83 A C 2.355 179.878 177.584 -0.102 0.000 1.191 83 A CA 2.089 53.878 52.037 -0.414 0.000 0.623 83 A CB -0.593 18.137 19.000 -0.450 0.000 0.826 83 A HN 0.513 nan 8.150 nan 0.000 0.444 84 R N -0.730 119.720 120.500 -0.084 0.000 2.127 84 R HA -0.164 4.172 4.340 -0.006 0.000 0.238 84 R C 2.351 178.678 176.300 0.044 0.000 1.134 84 R CA 1.672 57.768 56.100 -0.007 0.000 0.975 84 R CB -0.295 29.998 30.300 -0.013 0.000 0.865 84 R HN 0.706 nan 8.270 nan 0.000 0.447 85 Q N 0.032 119.842 119.800 0.016 0.000 2.245 85 Q HA -0.020 4.316 4.340 -0.006 0.000 0.201 85 Q C 2.096 178.174 176.000 0.131 0.000 0.955 85 Q CA 1.074 56.912 55.803 0.058 0.000 0.870 85 Q CB 0.274 29.001 28.738 -0.018 0.000 0.945 85 Q HN 0.508 nan 8.270 nan 0.000 0.461 86 I N -3.797 116.833 120.570 0.100 0.000 4.032 86 I HA 0.144 4.310 4.170 -0.006 0.000 0.313 86 I C 1.241 177.551 176.117 0.320 0.000 1.272 86 I CA 0.034 61.438 61.300 0.174 0.000 1.307 86 I CB 0.083 37.980 38.000 -0.171 0.000 1.155 86 I HN -0.131 nan 8.210 nan 0.000 0.431 87 N N 2.786 121.617 118.700 0.219 0.000 2.069 87 N HA -0.087 4.649 4.740 -0.006 0.000 0.191 87 N C -0.874 174.755 175.510 0.198 0.000 1.031 87 N CA 1.750 54.922 53.050 0.203 0.000 0.852 87 N CB -1.747 36.834 38.487 0.156 0.000 1.018 87 N HN 0.368 nan 8.380 nan 0.000 0.423 88 P HA -0.054 nan 4.420 nan 0.000 0.231 88 P C 0.556 177.852 177.300 -0.007 0.000 1.158 88 P CA 0.918 64.053 63.100 0.057 0.000 0.763 88 P CB -0.191 31.501 31.700 -0.014 0.000 0.805 89 Y N -1.312 119.066 120.300 0.131 0.000 2.510 89 Y HA 0.182 4.728 4.550 -0.007 0.000 0.273 89 Y C 1.220 177.207 175.900 0.145 0.000 1.119 89 Y CA -0.141 58.045 58.100 0.143 0.000 1.286 89 Y CB -0.011 38.574 38.460 0.209 0.000 1.061 89 Y HN -0.157 nan 8.280 nan 0.000 0.542 90 I N 0.935 121.680 120.570 0.291 0.000 2.312 90 I HA 0.126 4.293 4.170 -0.006 0.000 0.291 90 I C 0.398 176.588 176.117 0.122 0.000 1.031 90 I CA 0.083 61.512 61.300 0.214 0.000 1.293 90 I CB 1.354 39.487 38.000 0.222 0.000 1.403 90 I HN -0.055 nan 8.210 nan 0.000 0.484 91 K N 4.798 125.253 120.400 0.092 0.000 2.414 91 K HA 0.216 4.532 4.320 -0.006 0.000 0.204 91 K C -0.416 176.211 176.600 0.046 0.000 1.026 91 K CA -0.046 56.274 56.287 0.056 0.000 1.108 91 K CB 0.757 33.280 32.500 0.040 0.000 0.855 91 K HN 0.581 nan 8.250 nan 0.000 0.517 92 V N -3.051 116.895 119.914 0.053 0.000 3.001 92 V HA 0.442 4.558 4.120 -0.006 0.000 0.314 92 V C -0.470 175.648 176.094 0.040 0.000 1.099 92 V CA -1.343 60.981 62.300 0.041 0.000 0.989 92 V CB 1.896 33.742 31.823 0.038 0.000 1.040 92 V HN -0.114 nan 8.190 nan 0.000 0.434 93 D N 1.912 122.330 120.400 0.030 0.000 2.455 93 D HA 0.396 5.032 4.640 -0.006 0.000 0.241 93 D C -0.298 176.016 176.300 0.024 0.000 1.138 93 D CA 0.477 54.492 54.000 0.025 0.000 0.877 93 D CB 0.807 41.619 40.800 0.020 0.000 1.187 93 D HN 0.801 nan 8.370 nan 0.000 0.451 94 I N -0.259 120.322 120.570 0.017 0.000 2.865 94 I HA 0.535 4.702 4.170 -0.006 0.000 0.302 94 I C -2.742 173.371 176.117 -0.006 0.000 1.140 94 I CA -2.435 58.871 61.300 0.010 0.000 1.021 94 I CB 1.997 40.003 38.000 0.010 0.000 1.233 94 I HN 0.040 nan 8.210 nan 0.000 0.427 95 P HA 0.139 nan 4.420 nan 0.000 0.269 95 P C 0.282 177.551 177.300 -0.052 0.000 1.209 95 P CA -0.164 62.931 63.100 -0.008 0.000 0.776 95 P CB 0.609 32.323 31.700 0.024 0.000 0.876 96 E N 0.802 120.962 120.200 -0.067 0.000 2.204 96 E HA -0.136 4.210 4.350 -0.006 0.000 0.195 96 E C 1.592 178.088 176.600 -0.172 0.000 0.990 96 E CA 1.856 58.187 56.400 -0.116 0.000 0.821 96 E CB -0.580 29.062 29.700 -0.097 0.000 0.750 96 E HN 0.642 nan 8.360 nan 0.000 0.477 97 T N -0.728 113.731 114.554 -0.157 0.000 2.812 97 T HA -0.110 4.236 4.350 -0.006 0.000 0.264 97 T C 2.038 176.655 174.700 -0.139 0.000 1.042 97 T CA 1.145 63.123 62.100 -0.204 0.000 1.140 97 T CB -0.245 68.481 68.868 -0.236 0.000 0.870 97 T HN 0.077 nan 8.240 nan 0.000 0.445 98 M N 0.799 120.351 119.600 -0.081 0.000 2.086 98 M HA -0.041 4.436 4.480 -0.006 0.000 0.261 98 M C 2.700 178.906 176.300 -0.157 0.000 1.067 98 M CA 1.567 56.824 55.300 -0.072 0.000 1.116 98 M CB -0.166 32.418 32.600 -0.028 0.000 1.348 98 M HN 0.137 nan 8.290 nan 0.000 0.407 99 R N -0.251 120.115 120.500 -0.225 0.000 2.091 99 R HA -0.139 4.197 4.340 -0.006 0.000 0.238 99 R C 2.128 177.994 176.300 -0.724 0.000 1.136 99 R CA 1.819 57.662 56.100 -0.428 0.000 0.959 99 R CB -0.722 29.334 30.300 -0.408 0.000 0.856 99 R HN 0.610 nan 8.270 nan 0.000 0.437 100 G N -0.299 108.194 108.800 -0.511 0.000 2.418 100 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.217 100 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.217 100 G C 1.479 176.242 174.900 -0.229 0.000 1.158 100 G CA 0.713 45.571 45.100 -0.402 0.000 0.771 100 G HN 0.472 nan 8.290 nan 0.000 0.545 101 A N 0.588 123.306 122.820 -0.170 0.000 1.933 101 A HA 0.095 4.411 4.320 -0.006 0.000 0.218 101 A C 2.410 179.978 177.584 -0.028 0.000 1.175 101 A CA 1.223 53.218 52.037 -0.070 0.000 0.628 101 A CB -0.372 18.602 19.000 -0.044 0.000 0.814 101 A HN 0.359 nan 8.150 nan 0.000 0.444 102 L N -1.766 119.401 121.223 -0.093 0.000 2.141 102 L HA -0.163 4.173 4.340 -0.006 0.000 0.209 102 L C 2.467 179.355 176.870 0.030 0.000 1.094 102 L CA 0.881 55.702 54.840 -0.031 0.000 0.763 102 L CB -0.595 41.392 42.059 -0.120 0.000 0.908 102 L HN 0.402 nan 8.230 nan 0.000 0.437 103 Y N -0.606 119.643 120.300 -0.085 0.000 2.242 103 Y HA -0.202 4.345 4.550 -0.005 0.000 0.291 103 Y C 3.042 178.923 175.900 -0.032 0.000 1.137 103 Y CA 0.938 58.983 58.100 -0.091 0.000 1.181 103 Y CB -1.077 37.330 38.460 -0.089 0.000 0.989 103 Y HN 0.129 nan 8.280 nan 0.000 0.527 104 S N -0.196 115.589 115.700 0.142 0.000 2.368 104 S HA -0.208 4.258 4.470 -0.006 0.000 0.225 104 S C 2.062 176.756 174.600 0.156 0.000 1.030 104 S CA 1.071 59.337 58.200 0.110 0.000 0.999 104 S CB -0.705 62.532 63.200 0.061 0.000 0.844 104 S HN 0.373 nan 8.310 nan 0.000 0.459 105 F N 2.231 122.175 119.950 -0.011 0.000 2.095 105 F HA -0.056 4.468 4.527 -0.005 0.000 0.298 105 F C 2.024 177.774 175.800 -0.084 0.000 1.104 105 F CA 1.650 59.617 58.000 -0.056 0.000 1.232 105 F CB -0.712 38.230 39.000 -0.097 0.000 0.987 105 F HN 0.092 nan 8.300 nan 0.000 0.475 106 V N -0.600 119.176 119.914 -0.229 0.000 2.591 106 V HA -0.250 3.866 4.120 -0.006 0.000 0.249 106 V C 2.053 178.020 176.094 -0.213 0.000 1.053 106 V CA 1.645 63.726 62.300 -0.365 0.000 1.068 106 V CB -1.227 30.406 31.823 -0.316 0.000 0.689 106 V HN 0.508 nan 8.190 nan 0.000 0.462 107 Y N 2.028 122.222 120.300 -0.177 0.000 2.193 107 Y HA -0.324 4.222 4.550 -0.007 0.000 0.285 107 Y C 2.474 178.287 175.900 -0.146 0.000 1.166 107 Y CA 2.385 60.406 58.100 -0.131 0.000 1.181 107 Y CB -0.218 38.197 38.460 -0.074 0.000 0.976 107 Y HN 0.387 nan 8.280 nan 0.000 0.520 108 N N -0.173 118.467 118.700 -0.100 0.000 2.148 108 N HA -0.139 4.597 4.740 -0.006 0.000 0.186 108 N C 1.755 177.112 175.510 -0.255 0.000 1.031 108 N CA 2.279 55.235 53.050 -0.156 0.000 0.848 108 N CB -0.516 37.940 38.487 -0.052 0.000 1.005 108 N HN 0.293 nan 8.380 nan 0.000 0.427 109 V N -3.248 116.414 119.914 -0.420 0.000 3.235 109 V HA 0.451 4.567 4.120 -0.006 0.000 0.259 109 V C 0.812 176.721 176.094 -0.310 0.000 1.133 109 V CA 0.546 62.604 62.300 -0.404 0.000 1.128 109 V CB -0.850 30.538 31.823 -0.726 0.000 0.757 109 V HN 0.402 nan 8.190 nan 0.000 0.469 110 G N -0.745 107.865 108.800 -0.318 0.000 2.719 110 G HA2 0.226 4.182 3.960 -0.006 0.000 0.686 110 G HA3 0.226 4.182 3.960 -0.006 0.000 0.686 110 G C 0.472 175.267 174.900 -0.174 0.000 1.201 110 G CA -0.325 44.645 45.100 -0.216 0.000 0.768 110 G HN 1.293 nan 8.290 nan 0.000 0.629 111 A N 0.765 123.508 122.820 -0.128 0.000 1.930 111 A HA 0.292 4.608 4.320 -0.006 0.000 0.217 111 A C 2.848 180.400 177.584 -0.053 0.000 1.175 111 A CA 2.623 54.609 52.037 -0.084 0.000 0.627 111 A CB -0.841 18.103 19.000 -0.093 0.000 0.815 111 A HN 2.402 nan 8.150 nan 0.000 0.443 112 G N 0.251 109.018 108.800 -0.055 0.000 2.459 112 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.217 112 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.217 112 G C 1.434 176.336 174.900 0.005 0.000 1.183 112 G CA 1.097 46.178 45.100 -0.031 0.000 0.776 112 G HN 0.517 nan 8.290 nan 0.000 0.552 113 N N 0.025 118.739 118.700 0.022 0.000 2.149 113 N HA -0.106 4.630 4.740 -0.006 0.000 0.188 113 N C 1.782 177.340 175.510 0.080 0.000 1.019 113 N CA 0.874 53.990 53.050 0.109 0.000 0.857 113 N CB -0.416 38.123 38.487 0.086 0.000 0.997 113 N HN 0.365 nan 8.380 nan 0.000 0.426 114 F N 1.962 121.817 119.950 -0.160 0.000 2.146 114 F HA -0.026 4.497 4.527 -0.007 0.000 0.298 114 F C 2.229 177.992 175.800 -0.061 0.000 1.096 114 F CA 1.168 59.102 58.000 -0.112 0.000 1.275 114 F CB -0.027 38.888 39.000 -0.142 0.000 1.008 114 F HN -0.110 nan 8.300 nan 0.000 0.480 115 R N -0.671 119.748 120.500 -0.136 0.000 2.115 115 R HA -0.086 4.250 4.340 -0.006 0.000 0.230 115 R C 1.726 177.942 176.300 -0.140 0.000 1.111 115 R CA 1.695 57.627 56.100 -0.281 0.000 0.976 115 R CB -0.720 29.345 30.300 -0.392 0.000 0.870 115 R HN 0.415 nan 8.270 nan 0.000 0.445 116 T N -1.803 112.719 114.554 -0.052 0.000 3.163 116 T HA 0.101 4.447 4.350 -0.006 0.000 0.252 116 T C 0.578 175.306 174.700 0.046 0.000 1.056 116 T CA -0.338 61.769 62.100 0.012 0.000 0.947 116 T CB 0.136 69.031 68.868 0.046 0.000 1.016 116 T HN 0.078 nan 8.240 nan 0.000 0.554 117 S N 0.532 116.242 115.700 0.017 0.000 2.584 117 S HA 0.243 4.709 4.470 -0.006 0.000 0.273 117 S C 1.236 175.869 174.600 0.055 0.000 1.311 117 S CA -0.446 57.840 58.200 0.143 0.000 1.034 117 S CB 1.180 64.479 63.200 0.166 0.000 0.939 117 S HN 0.200 nan 8.310 nan 0.000 0.513 118 T N 2.688 117.310 114.554 0.113 0.000 2.788 118 T HA -0.104 4.242 4.350 -0.006 0.000 0.268 118 T C 1.684 176.411 174.700 0.044 0.000 1.044 118 T CA 1.317 63.454 62.100 0.061 0.000 1.139 118 T CB -0.588 68.318 68.868 0.062 0.000 0.867 118 T HN 0.611 nan 8.240 nan 0.000 0.454 119 L N 0.825 122.101 121.223 0.089 0.000 1.997 119 L HA -0.167 4.169 4.340 -0.006 0.000 0.216 119 L C 2.336 179.176 176.870 -0.049 0.000 1.074 119 L CA 1.566 56.427 54.840 0.035 0.000 0.763 119 L CB -0.386 41.702 42.059 0.048 0.000 0.890 119 L HN 0.219 nan 8.230 nan 0.000 0.434 120 L N -0.019 121.085 121.223 -0.198 0.000 2.083 120 L HA -0.212 4.124 4.340 -0.006 0.000 0.209 120 L C 2.614 179.432 176.870 -0.085 0.000 1.083 120 L CA 1.699 56.376 54.840 -0.271 0.000 0.752 120 L CB -0.598 41.102 42.059 -0.598 0.000 0.899 120 L HN 0.176 nan 8.230 nan 0.000 0.433 121 R N -0.529 119.938 120.500 -0.056 0.000 2.091 121 R HA -0.177 4.159 4.340 -0.006 0.000 0.238 121 R C 2.222 178.525 176.300 0.004 0.000 1.136 121 R CA 1.531 57.624 56.100 -0.011 0.000 0.959 121 R CB -0.309 29.990 30.300 -0.002 0.000 0.856 121 R HN 0.173 nan 8.270 nan 0.000 0.437 122 K N 0.720 121.124 120.400 0.006 0.000 2.057 122 K HA -0.055 4.261 4.320 -0.006 0.000 0.207 122 K C 1.846 178.458 176.600 0.021 0.000 1.049 122 K CA 1.271 57.567 56.287 0.015 0.000 0.931 122 K CB -0.325 32.186 32.500 0.018 0.000 0.714 122 K HN 0.147 nan 8.250 nan 0.000 0.440 123 I N 1.138 121.724 120.570 0.027 0.000 2.163 123 I HA -0.338 3.828 4.170 -0.006 0.000 0.243 123 I C 1.412 177.554 176.117 0.043 0.000 1.085 123 I CA 1.280 62.607 61.300 0.045 0.000 1.347 123 I CB -0.326 37.721 38.000 0.079 0.000 1.044 123 I HN 0.225 nan 8.210 nan 0.000 0.408 124 N N 0.563 119.287 118.700 0.039 0.000 2.459 124 N HA -0.132 4.604 4.740 -0.006 0.000 0.181 124 N C 1.528 177.055 175.510 0.028 0.000 1.046 124 N CA 0.798 53.872 53.050 0.039 0.000 0.904 124 N CB -0.111 38.401 38.487 0.041 0.000 0.964 124 N HN 0.492 nan 8.380 nan 0.000 0.444 125 Q N -0.501 119.313 119.800 0.023 0.000 2.444 125 Q HA 0.173 4.510 4.340 -0.006 0.000 0.206 125 Q C 0.726 176.737 176.000 0.019 0.000 0.948 125 Q CA 0.266 56.080 55.803 0.019 0.000 0.946 125 Q CB 0.251 28.999 28.738 0.015 0.000 1.027 125 Q HN 0.361 nan 8.270 nan 0.000 0.513 126 G N 1.592 110.405 108.800 0.023 0.000 2.148 126 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.254 126 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.254 126 G C -0.071 174.841 174.900 0.020 0.000 0.981 126 G CA 0.349 45.463 45.100 0.022 0.000 0.670 126 G HN 0.395 nan 8.290 nan 0.000 0.528 127 D N 0.534 120.946 120.400 0.020 0.000 2.741 127 D HA 0.368 5.004 4.640 -0.006 0.000 0.233 127 D C 1.839 178.151 176.300 0.020 0.000 1.160 127 D CA -0.797 53.214 54.000 0.018 0.000 1.003 127 D CB -0.297 40.513 40.800 0.016 0.000 1.064 127 D HN 0.061 nan 8.370 nan 0.000 0.503 128 I N 2.088 122.671 120.570 0.021 0.000 2.163 128 I HA -0.272 3.894 4.170 -0.006 0.000 0.243 128 I C 2.685 178.814 176.117 0.019 0.000 1.085 128 I CA 1.445 62.759 61.300 0.023 0.000 1.347 128 I CB -0.991 37.023 38.000 0.023 0.000 1.044 128 I HN 0.370 nan 8.210 nan 0.000 0.408 129 K N 0.465 120.874 120.400 0.016 0.000 2.025 129 K HA -0.033 4.283 4.320 -0.006 0.000 0.207 129 K C 2.336 178.943 176.600 0.013 0.000 1.049 129 K CA 1.483 57.778 56.287 0.014 0.000 0.933 129 K CB -1.915 30.591 32.500 0.011 0.000 0.714 129 K HN 0.497 nan 8.250 nan 0.000 0.438 130 G N 0.478 109.287 108.800 0.014 0.000 2.432 130 G HA2 0.037 3.994 3.960 -0.006 0.000 0.219 130 G HA3 0.037 3.994 3.960 -0.006 0.000 0.219 130 G C 1.966 176.876 174.900 0.016 0.000 1.135 130 G CA 1.431 46.539 45.100 0.015 0.000 0.767 130 G HN 0.799 nan 8.290 nan 0.000 0.550 131 A N -0.044 122.785 122.820 0.015 0.000 1.933 131 A HA -0.059 4.257 4.320 -0.006 0.000 0.218 131 A C 2.548 180.128 177.584 -0.007 0.000 1.175 131 A CA 1.693 53.738 52.037 0.012 0.000 0.628 131 A CB -0.912 18.100 19.000 0.021 0.000 0.814 131 A HN 0.412 nan 8.150 nan 0.000 0.444 132 c N -0.379 118.217 118.600 -0.006 0.000 2.440 132 c HA -0.075 4.492 4.570 -0.006 0.000 0.278 132 c C 2.255 176.337 174.090 -0.013 0.000 1.295 132 c CA 1.023 57.340 56.329 -0.020 0.000 1.738 132 c CB -1.141 41.368 42.510 -0.002 0.000 1.987 132 c HN 0.595 nan 8.230 nan 0.000 0.492 133 D N 0.224 120.628 120.400 0.007 0.000 2.178 133 D HA -0.115 4.522 4.640 -0.006 0.000 0.201 133 D C 2.301 178.623 176.300 0.038 0.000 0.980 133 D CA 0.941 54.954 54.000 0.021 0.000 0.842 133 D CB -0.511 40.303 40.800 0.023 0.000 0.948 133 D HN 0.470 nan 8.370 nan 0.000 0.472 134 Q N 0.080 119.903 119.800 0.040 0.000 2.291 134 Q HA -0.062 4.274 4.340 -0.006 0.000 0.206 134 Q C 2.389 178.486 176.000 0.162 0.000 0.976 134 Q CA 0.309 56.169 55.803 0.096 0.000 0.875 134 Q CB -0.212 28.590 28.738 0.106 0.000 0.927 134 Q HN 0.431 nan 8.270 nan 0.000 0.450 135 L N -0.081 121.156 121.223 0.024 0.000 2.187 135 L HA -0.211 4.125 4.340 -0.006 0.000 0.213 135 L C 2.387 179.373 176.870 0.193 0.000 1.100 135 L CA 1.115 55.939 54.840 -0.026 0.000 0.765 135 L CB -0.289 41.672 42.059 -0.164 0.000 0.904 135 L HN 0.162 nan 8.230 nan 0.000 0.437 136 R N -0.383 120.207 120.500 0.149 0.000 2.152 136 R HA -0.103 4.233 4.340 -0.006 0.000 0.232 136 R C 2.217 178.629 176.300 0.186 0.000 1.117 136 R CA 0.828 57.019 56.100 0.152 0.000 0.981 136 R CB -0.193 30.165 30.300 0.096 0.000 0.870 136 R HN 0.347 nan 8.270 nan 0.000 0.451 137 R N -0.676 119.933 120.500 0.181 0.000 2.280 137 R HA -0.088 4.248 4.340 -0.006 0.000 0.207 137 R C 0.104 176.422 176.300 0.030 0.000 1.043 137 R CA 0.661 56.796 56.100 0.057 0.000 1.006 137 R CB 0.108 30.354 30.300 -0.090 0.000 0.885 137 R HN 0.225 nan 8.270 nan 0.000 0.467 138 W N 1.094 122.517 121.300 0.205 0.000 1.889 138 W HA 0.122 4.778 4.660 -0.007 0.000 0.373 138 W C 0.498 177.177 176.519 0.267 0.000 0.663 138 W CA -0.068 57.443 57.345 0.277 0.000 2.177 138 W CB 0.333 30.052 29.460 0.431 0.000 1.819 138 W HN -0.050 nan 8.180 nan 0.000 0.505 139 T N -3.920 110.870 114.554 0.392 0.000 3.170 139 T HA 0.254 4.600 4.350 -0.006 0.000 0.288 139 T C -0.250 174.600 174.700 0.250 0.000 0.992 139 T CA -0.137 62.142 62.100 0.298 0.000 0.909 139 T CB -0.590 68.392 68.868 0.189 0.000 1.133 139 T HN -0.025 nan 8.240 nan 0.000 0.530 140 Y N 1.421 121.842 120.300 0.202 0.000 2.420 140 Y HA 0.725 5.271 4.550 -0.007 0.000 0.334 140 Y C 0.284 176.351 175.900 0.279 0.000 1.094 140 Y CA -0.839 57.383 58.100 0.203 0.000 1.126 140 Y CB 1.948 40.447 38.460 0.066 0.000 1.217 140 Y HN 0.405 nan 8.280 nan 0.000 0.462 141 A N 0.748 123.893 122.820 0.541 0.000 2.577 141 A HA 0.524 4.840 4.320 -0.006 0.000 0.297 141 A C 0.246 178.119 177.584 0.480 0.000 1.060 141 A CA -0.296 51.992 52.037 0.418 0.000 0.697 141 A CB 0.725 19.874 19.000 0.248 0.000 1.281 141 A HN 1.420 nan 8.150 nan 0.000 0.402 142 G N 0.332 109.302 108.800 0.283 0.000 2.225 142 G HA2 0.185 4.142 3.960 -0.006 0.000 0.267 142 G HA3 0.185 4.142 3.960 -0.006 0.000 0.267 142 G C 1.784 176.805 174.900 0.201 0.000 1.024 142 G CA 1.602 46.843 45.100 0.234 0.000 0.784 142 G HN 2.981 nan 8.290 nan 0.000 0.507 143 G N -1.361 107.562 108.800 0.205 0.000 2.179 143 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.260 143 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.260 143 G C 0.207 175.235 174.900 0.213 0.000 0.977 143 G CA 1.478 46.682 45.100 0.175 0.000 0.641 143 G HN 1.473 nan 8.290 nan 0.000 0.533 144 K N 0.100 120.591 120.400 0.152 0.000 2.426 144 K HA 0.555 4.871 4.320 -0.006 0.000 0.251 144 K C -0.309 175.937 176.600 -0.590 0.000 0.941 144 K CA -0.762 55.393 56.287 -0.219 0.000 0.808 144 K CB 1.430 33.667 32.500 -0.439 0.000 1.265 144 K HN 0.155 nan 8.250 nan 0.000 0.432 145 Q N 2.567 121.807 119.800 -0.933 0.000 2.259 145 Q HA 0.196 4.533 4.340 -0.006 0.000 0.249 145 Q C -1.533 174.052 176.000 -0.692 0.000 0.914 145 Q CA -0.419 54.806 55.803 -0.963 0.000 0.904 145 Q CB 0.744 28.905 28.738 -0.961 0.000 1.213 145 Q HN 0.475 nan 8.270 nan 0.000 0.428 146 W N 2.271 123.455 121.300 -0.193 0.000 2.600 146 W HA 0.377 5.034 4.660 -0.005 0.000 0.325 146 W C 0.906 177.393 176.519 -0.053 0.000 1.034 146 W CA -0.300 56.993 57.345 -0.087 0.000 1.226 146 W CB 1.391 30.828 29.460 -0.039 0.000 1.379 146 W HN 0.803 nan 8.180 nan 0.000 0.466 147 K N 1.307 121.812 120.400 0.175 0.000 2.103 147 K HA -0.094 4.222 4.320 -0.006 0.000 0.207 147 K C 1.788 178.470 176.600 0.136 0.000 1.048 147 K CA 1.854 58.209 56.287 0.112 0.000 0.930 147 K CB -1.236 31.313 32.500 0.082 0.000 0.716 147 K HN 0.802 nan 8.250 nan 0.000 0.444 148 G N 0.510 109.416 108.800 0.176 0.000 2.432 148 G HA2 -0.100 3.856 3.960 -0.006 0.000 0.219 148 G HA3 -0.100 3.856 3.960 -0.006 0.000 0.219 148 G C 1.757 176.731 174.900 0.123 0.000 1.135 148 G CA 0.923 46.096 45.100 0.122 0.000 0.767 148 G HN 0.425 nan 8.290 nan 0.000 0.550 149 L N -0.300 121.025 121.223 0.170 0.000 2.109 149 L HA 0.044 4.380 4.340 -0.006 0.000 0.207 149 L C 3.063 180.031 176.870 0.164 0.000 1.086 149 L CA 0.648 55.592 54.840 0.174 0.000 0.760 149 L CB -0.318 41.877 42.059 0.228 0.000 0.910 149 L HN 0.236 nan 8.230 nan 0.000 0.437 150 M N -0.378 119.307 119.600 0.141 0.000 2.080 150 M HA -0.189 4.287 4.480 -0.006 0.000 0.260 150 M C 2.498 178.856 176.300 0.097 0.000 1.068 150 M CA 2.444 57.809 55.300 0.110 0.000 1.109 150 M CB -0.881 31.763 32.600 0.074 0.000 1.342 150 M HN 0.421 nan 8.290 nan 0.000 0.405 151 T N -0.969 113.639 114.554 0.089 0.000 2.708 151 T HA -0.211 4.135 4.350 -0.006 0.000 0.266 151 T C 1.819 176.569 174.700 0.084 0.000 1.037 151 T CA 1.544 63.690 62.100 0.076 0.000 1.146 151 T CB -0.584 68.324 68.868 0.067 0.000 0.865 151 T HN 0.408 nan 8.240 nan 0.000 0.435 152 R N 0.848 121.406 120.500 0.097 0.000 2.105 152 R HA -0.073 4.263 4.340 -0.006 0.000 0.239 152 R C 2.650 179.020 176.300 0.116 0.000 1.135 152 R CA 1.108 57.270 56.100 0.104 0.000 0.967 152 R CB -0.085 30.284 30.300 0.114 0.000 0.861 152 R HN 0.244 nan 8.270 nan 0.000 0.442 153 R N 0.445 121.025 120.500 0.133 0.000 2.115 153 R HA -0.022 4.314 4.340 -0.006 0.000 0.226 153 R C 1.981 178.332 176.300 0.084 0.000 1.100 153 R CA 0.815 56.991 56.100 0.126 0.000 0.980 153 R CB -0.319 30.078 30.300 0.161 0.000 0.875 153 R HN 0.321 nan 8.270 nan 0.000 0.445 154 E N 0.841 121.088 120.200 0.079 0.000 2.110 154 E HA -0.097 4.249 4.350 -0.006 0.000 0.193 154 E C 2.137 178.774 176.600 0.061 0.000 0.988 154 E CA 0.845 57.282 56.400 0.062 0.000 0.804 154 E CB -0.156 29.577 29.700 0.056 0.000 0.745 154 E HN 0.333 nan 8.360 nan 0.000 0.458 155 I N 0.816 121.427 120.570 0.069 0.000 2.286 155 I HA -0.213 3.953 4.170 -0.006 0.000 0.245 155 I C 2.239 178.401 176.117 0.075 0.000 1.104 155 I CA 0.954 62.298 61.300 0.073 0.000 1.397 155 I CB -0.138 37.904 38.000 0.070 0.000 1.072 155 I HN 0.047 nan 8.210 nan 0.000 0.417 156 E N 0.427 120.668 120.200 0.069 0.000 2.110 156 E HA -0.262 4.084 4.350 -0.006 0.000 0.193 156 E C 2.249 178.871 176.600 0.036 0.000 0.988 156 E CA 0.895 57.328 56.400 0.056 0.000 0.804 156 E CB -0.089 29.654 29.700 0.072 0.000 0.745 156 E HN 0.306 nan 8.360 nan 0.000 0.458 157 R N 1.133 121.653 120.500 0.034 0.000 2.081 157 R HA -0.175 4.162 4.340 -0.006 0.000 0.235 157 R C 1.898 178.228 176.300 0.050 0.000 1.131 157 R CA 1.503 57.617 56.100 0.023 0.000 0.960 157 R CB 0.063 30.378 30.300 0.025 0.000 0.856 157 R HN 0.172 nan 8.270 nan 0.000 0.436 158 E N 0.119 120.362 120.200 0.072 0.000 2.072 158 E HA -0.170 4.176 4.350 -0.006 0.000 0.191 158 E C 1.939 178.651 176.600 0.188 0.000 0.985 158 E CA 1.079 57.538 56.400 0.099 0.000 0.801 158 E CB 0.017 29.776 29.700 0.098 0.000 0.750 158 E HN 0.320 nan 8.360 nan 0.000 0.452 159 I N 1.068 121.760 120.570 0.203 0.000 2.286 159 I HA -0.257 3.909 4.170 -0.006 0.000 0.248 159 I C 2.655 178.871 176.117 0.164 0.000 1.115 159 I CA 0.652 62.096 61.300 0.241 0.000 1.392 159 I CB -1.617 36.427 38.000 0.073 0.000 1.065 159 I HN 0.284 nan 8.210 nan 0.000 0.418 160 c N 1.006 119.658 118.600 0.086 0.000 2.401 160 c HA -0.152 4.414 4.570 -0.006 0.000 0.276 160 c C 2.629 176.767 174.090 0.079 0.000 1.233 160 c CA 0.835 57.192 56.329 0.047 0.000 1.753 160 c CB -1.064 41.453 42.510 0.011 0.000 2.029 160 c HN 0.446 nan 8.230 nan 0.000 0.478 161 L N -0.144 121.137 121.223 0.096 0.000 2.592 161 L HA 0.073 4.409 4.340 -0.006 0.000 0.227 161 L C 2.178 179.116 176.870 0.114 0.000 1.127 161 L CA -0.056 54.830 54.840 0.077 0.000 0.884 161 L CB -0.605 41.476 42.059 0.037 0.000 1.065 161 L HN 0.633 nan 8.230 nan 0.000 0.457 162 W N 1.592 122.881 121.300 -0.019 0.000 2.305 162 W HA -0.229 4.428 4.660 -0.006 0.000 0.308 162 W C 1.788 178.298 176.519 -0.015 0.000 1.226 162 W CA 2.189 59.524 57.345 -0.017 0.000 1.253 162 W CB -0.276 29.171 29.460 -0.022 0.000 1.146 162 W HN 0.263 nan 8.180 nan 0.000 0.507 163 G N 0.174 109.134 108.800 0.267 0.000 2.404 163 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.214 163 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.214 163 G C 0.998 175.931 174.900 0.055 0.000 1.189 163 G CA 0.606 45.801 45.100 0.159 0.000 0.789 163 G HN 0.431 nan 8.290 nan 0.000 0.533 164 Q N 1.014 120.839 119.800 0.041 0.000 2.297 164 Q HA 0.555 4.891 4.340 -0.006 0.000 0.265 164 Q C 0.502 176.495 176.000 -0.011 0.000 0.904 164 Q CA 0.476 56.288 55.803 0.014 0.000 0.969 164 Q CB -0.276 28.474 28.738 0.020 0.000 1.115 164 Q HN 0.675 nan 8.270 nan 0.000 0.433 165 Q N 0.000 119.776 119.800 -0.040 0.000 2.315 165 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 165 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 165 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 165 Q HN 0.000 nan 8.270 nan 0.000 0.481