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 3f8w_1_A DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSGLGKLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTSX XXHSGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVES DATA SEQUENCE DLKPNHEEVL ATGAQRAELM QSWFEKIIEK LPK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.565 174.600 -0.059 0.000 1.055 4 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 4 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 5 V N 2.226 122.094 119.914 -0.077 0.000 2.432 5 V HA 0.701 4.818 4.120 -0.005 0.000 0.275 5 V C 0.160 176.209 176.094 -0.076 0.000 1.043 5 V CA 0.136 62.396 62.300 -0.067 0.000 0.925 5 V CB 0.527 32.311 31.823 -0.065 0.000 0.985 5 V HN 0.898 nan 8.190 nan 0.000 0.466 6 T N 5.824 120.346 114.554 -0.053 0.000 2.905 6 T HA 0.248 4.596 4.350 -0.005 0.000 0.299 6 T C 0.878 175.547 174.700 -0.051 0.000 1.024 6 T CA 0.625 62.696 62.100 -0.048 0.000 1.151 6 T CB 0.809 69.664 68.868 -0.022 0.000 0.987 6 T HN 1.411 nan 8.240 nan 0.000 0.535 7 A N 4.068 126.842 122.820 -0.077 0.000 3.074 7 A HA 0.251 4.569 4.320 -0.005 0.000 0.251 7 A C 0.855 178.440 177.584 0.001 0.000 1.695 7 A CA -0.925 51.052 52.037 -0.100 0.000 1.343 7 A CB -0.960 17.919 19.000 -0.202 0.000 1.078 7 A HN 0.856 nan 8.150 nan 0.000 0.644 8 N N -0.706 118.040 118.700 0.077 0.000 2.413 8 N HA 0.259 4.997 4.740 -0.005 0.000 0.266 8 N C 0.617 176.293 175.510 0.277 0.000 1.238 8 N CA -0.877 52.284 53.050 0.184 0.000 0.972 8 N CB 0.268 38.807 38.487 0.088 0.000 1.210 8 N HN 0.032 nan 8.380 nan 0.000 0.547 9 I N -0.212 120.485 120.570 0.213 0.000 2.361 9 I HA -0.152 4.015 4.170 -0.005 0.000 0.251 9 I C 1.493 177.642 176.117 0.054 0.000 1.133 9 I CA 1.498 62.847 61.300 0.082 0.000 1.413 9 I CB -0.556 37.345 38.000 -0.166 0.000 1.073 9 I HN 0.633 nan 8.210 nan 0.000 0.424 10 E N 0.451 120.675 120.200 0.039 0.000 2.077 10 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 10 E C 1.933 178.548 176.600 0.025 0.000 0.989 10 E CA 1.471 57.885 56.400 0.022 0.000 0.800 10 E CB -0.276 29.436 29.700 0.020 0.000 0.746 10 E HN 0.484 nan 8.360 nan 0.000 0.452 11 N N -0.152 118.570 118.700 0.036 0.000 2.250 11 N HA -0.065 4.673 4.740 -0.005 0.000 0.181 11 N C 1.793 177.316 175.510 0.021 0.000 1.017 11 N CA 0.666 53.727 53.050 0.019 0.000 0.866 11 N CB -0.128 38.359 38.487 0.001 0.000 0.985 11 N HN 0.016 nan 8.380 nan 0.000 0.429 12 V N 1.579 121.528 119.914 0.058 0.000 2.358 12 V HA -0.174 3.943 4.120 -0.005 0.000 0.246 12 V C 2.213 178.320 176.094 0.021 0.000 1.047 12 V CA 1.427 63.770 62.300 0.072 0.000 1.035 12 V CB -0.355 31.590 31.823 0.202 0.000 0.658 12 V HN 0.233 nan 8.190 nan 0.000 0.452 13 K N 0.015 120.394 120.400 -0.034 0.000 2.063 13 K HA -0.201 4.116 4.320 -0.005 0.000 0.208 13 K C 2.220 178.614 176.600 -0.343 0.000 1.048 13 K CA 1.569 57.698 56.287 -0.262 0.000 0.928 13 K CB -0.204 32.155 32.500 -0.235 0.000 0.713 13 K HN 0.422 nan 8.250 nan 0.000 0.442 14 K N 0.300 120.650 120.400 -0.083 0.000 1.987 14 K HA -0.189 4.129 4.320 -0.005 0.000 0.216 14 K C 2.038 178.744 176.600 0.178 0.000 1.051 14 K CA 1.945 58.283 56.287 0.086 0.000 0.942 14 K CB -0.477 32.084 32.500 0.103 0.000 0.722 14 K HN -0.045 nan 8.250 nan 0.000 0.444 15 V N 1.394 121.360 119.914 0.087 0.000 2.324 15 V HA -0.293 3.825 4.120 -0.005 0.000 0.250 15 V C 2.387 178.565 176.094 0.139 0.000 1.060 15 V CA 2.141 64.504 62.300 0.105 0.000 1.042 15 V CB -0.834 31.056 31.823 0.112 0.000 0.650 15 V HN 0.431 nan 8.190 nan 0.000 0.450 16 A N -1.185 121.679 122.820 0.074 0.000 1.968 16 A HA -0.200 4.117 4.320 -0.005 0.000 0.217 16 A C 1.989 179.663 177.584 0.149 0.000 1.169 16 A CA 1.679 53.769 52.037 0.087 0.000 0.638 16 A CB -0.766 18.256 19.000 0.037 0.000 0.812 16 A HN 0.735 nan 8.150 nan 0.000 0.446 17 H N -2.263 116.867 119.070 0.100 0.000 2.428 17 H HA -0.079 4.475 4.556 -0.004 0.000 0.296 17 H C 2.110 177.436 175.328 -0.004 0.000 1.062 17 H CA 1.155 57.221 56.048 0.030 0.000 1.350 17 H CB -0.005 29.756 29.762 -0.002 0.000 1.403 17 H HN 0.649 nan 8.280 nan 0.000 0.533 18 H N 0.348 119.490 119.070 0.120 0.000 2.321 18 H HA -0.094 4.459 4.556 -0.004 0.000 0.300 18 H C 2.245 177.584 175.328 0.018 0.000 1.087 18 H CA 1.577 57.658 56.048 0.056 0.000 1.319 18 H CB -0.065 29.722 29.762 0.042 0.000 1.379 18 H HN 0.242 nan 8.280 nan 0.000 0.501 19 I N 0.452 121.108 120.570 0.143 0.000 2.264 19 I HA -0.305 3.863 4.170 -0.005 0.000 0.248 19 I C 1.888 177.967 176.117 -0.063 0.000 1.111 19 I CA 1.392 62.710 61.300 0.031 0.000 1.382 19 I CB -0.243 37.797 38.000 0.066 0.000 1.060 19 I HN 0.368 nan 8.210 nan 0.000 0.418 20 Q N 0.248 120.041 119.800 -0.010 0.000 2.436 20 Q HA -0.158 4.179 4.340 -0.005 0.000 0.209 20 Q C 1.901 177.856 176.000 -0.075 0.000 0.965 20 Q CA 0.863 56.634 55.803 -0.054 0.000 0.910 20 Q CB 0.113 28.862 28.738 0.018 0.000 0.980 20 Q HN 0.461 nan 8.270 nan 0.000 0.491 21 K N -0.141 120.224 120.400 -0.058 0.000 2.211 21 K HA 0.055 4.372 4.320 -0.005 0.000 0.201 21 K C 1.519 178.079 176.600 -0.067 0.000 1.052 21 K CA 0.487 56.735 56.287 -0.065 0.000 0.973 21 K CB 0.381 32.843 32.500 -0.064 0.000 0.766 21 K HN 0.131 nan 8.250 nan 0.000 0.466 22 L N 0.206 121.385 121.223 -0.074 0.000 2.554 22 L HA 0.097 4.434 4.340 -0.005 0.000 0.226 22 L C 0.785 177.572 176.870 -0.138 0.000 1.137 22 L CA 0.257 55.050 54.840 -0.079 0.000 0.863 22 L CB 0.098 42.127 42.059 -0.050 0.000 0.985 22 L HN 0.046 nan 8.230 nan 0.000 0.451 23 T N -1.672 112.758 114.554 -0.206 0.000 2.886 23 T HA 0.218 4.565 4.350 -0.005 0.000 0.330 23 T C 0.401 174.964 174.700 -0.228 0.000 1.488 23 T CA -0.016 61.924 62.100 -0.266 0.000 1.054 23 T CB 1.670 70.216 68.868 -0.536 0.000 1.348 23 T HN 0.040 nan 8.240 nan 0.000 0.489 24 S N 2.481 118.084 115.700 -0.161 0.000 2.540 24 S HA 0.331 4.798 4.470 -0.005 0.000 0.218 24 S C 0.797 175.347 174.600 -0.083 0.000 0.977 24 S CA -0.427 57.710 58.200 -0.104 0.000 0.918 24 S CB -0.115 63.048 63.200 -0.062 0.000 0.806 24 S HN 0.671 nan 8.310 nan 0.000 0.496 25 I N 3.128 123.632 120.570 -0.110 0.000 2.533 25 I HA 0.160 4.327 4.170 -0.005 0.000 0.284 25 I C -0.242 175.887 176.117 0.021 0.000 1.109 25 I CA -0.107 61.191 61.300 -0.005 0.000 1.412 25 I CB 0.668 38.733 38.000 0.107 0.000 1.396 25 I HN 0.036 nan 8.210 nan 0.000 0.543 26 V N 9.344 129.292 119.914 0.057 0.000 2.304 26 V HA 0.225 4.342 4.120 -0.005 0.000 0.269 26 V C -2.084 174.077 176.094 0.112 0.000 1.036 26 V CA -1.582 60.765 62.300 0.078 0.000 0.840 26 V CB 1.059 32.910 31.823 0.047 0.000 1.036 26 V HN 0.603 nan 8.190 nan 0.000 0.466 27 P HA 0.207 nan 4.420 nan 0.000 0.276 27 P C 0.575 177.926 177.300 0.085 0.000 1.235 27 P CA -0.228 62.957 63.100 0.142 0.000 0.772 27 P CB 0.706 32.508 31.700 0.171 0.000 0.871 28 E N 2.894 123.128 120.200 0.056 0.000 2.364 28 E HA 0.129 4.477 4.350 -0.005 0.000 0.196 28 E C 0.208 176.821 176.600 0.021 0.000 0.990 28 E CA 0.372 56.793 56.400 0.035 0.000 0.886 28 E CB 0.210 29.923 29.700 0.021 0.000 0.866 28 E HN 0.376 nan 8.360 nan 0.000 0.493 29 I N 1.402 121.984 120.570 0.020 0.000 2.498 29 I HA 0.415 4.583 4.170 -0.005 0.000 0.290 29 I C -0.188 175.932 176.117 0.004 0.000 1.032 29 I CA -1.097 60.205 61.300 0.003 0.000 1.073 29 I CB 2.249 40.243 38.000 -0.009 0.000 1.251 29 I HN -0.016 nan 8.210 nan 0.000 0.426 30 G N 6.629 115.431 108.800 0.003 0.000 2.388 30 G HA2 0.815 4.773 3.960 -0.005 0.000 0.330 30 G HA3 0.815 4.773 3.960 -0.005 0.000 0.330 30 G C -0.901 174.010 174.900 0.018 0.000 1.142 30 G CA -0.428 44.671 45.100 -0.002 0.000 0.908 30 G HN 0.468 nan 8.290 nan 0.000 0.473 31 I N 1.441 122.023 120.570 0.021 0.000 2.545 31 I HA 0.423 4.590 4.170 -0.005 0.000 0.292 31 I C -0.709 175.437 176.117 0.048 0.000 1.040 31 I CA -0.715 60.629 61.300 0.073 0.000 1.068 31 I CB 2.511 40.573 38.000 0.103 0.000 1.251 31 I HN 0.192 nan 8.210 nan 0.000 0.424 32 I N 4.867 125.476 120.570 0.065 0.000 2.418 32 I HA 0.338 4.506 4.170 -0.005 0.000 0.287 32 I C -0.655 175.477 176.117 0.026 0.000 1.008 32 I CA -0.519 60.795 61.300 0.024 0.000 1.104 32 I CB 1.761 39.760 38.000 -0.001 0.000 1.264 32 I HN 0.536 nan 8.210 nan 0.000 0.438 33 C N 5.073 124.371 119.300 -0.003 0.000 2.369 33 C HA 0.630 5.087 4.460 -0.005 0.000 0.358 33 C C 1.237 176.232 174.990 0.009 0.000 1.274 33 C CA -0.571 58.437 59.018 -0.016 0.000 1.935 33 C CB -0.011 27.709 27.740 -0.033 0.000 2.431 33 C HN 0.935 nan 8.230 nan 0.000 0.545 34 G N 1.898 110.717 108.800 0.032 0.000 2.535 34 G HA2 0.400 4.357 3.960 -0.005 0.000 0.282 34 G HA3 0.400 4.357 3.960 -0.005 0.000 0.282 34 G C -0.147 174.816 174.900 0.104 0.000 1.350 34 G CA -0.330 44.824 45.100 0.090 0.000 1.039 34 G HN 0.750 nan 8.290 nan 0.000 0.509 35 S N -0.516 115.279 115.700 0.159 0.000 2.546 35 S HA 0.377 4.844 4.470 -0.005 0.000 0.290 35 S C 1.376 176.022 174.600 0.078 0.000 1.262 35 S CA 1.068 59.362 58.200 0.157 0.000 1.083 35 S CB 0.287 63.630 63.200 0.238 0.000 0.859 35 S HN 1.911 nan 8.310 nan 0.000 0.495 36 G N 2.934 111.762 108.800 0.047 0.000 2.162 36 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.260 36 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.260 36 G C 0.327 175.229 174.900 0.005 0.000 0.976 36 G CA 0.264 45.369 45.100 0.008 0.000 0.655 36 G HN 0.660 nan 8.290 nan 0.000 0.533 37 L N 0.575 121.802 121.223 0.007 0.000 2.910 37 L HA 0.379 4.716 4.340 -0.005 0.000 0.252 37 L C 2.360 179.203 176.870 -0.044 0.000 1.195 37 L CA 0.367 55.194 54.840 -0.022 0.000 1.003 37 L CB 0.299 42.341 42.059 -0.029 0.000 1.328 37 L HN 0.192 nan 8.230 nan 0.000 0.540 38 G N 0.094 108.877 108.800 -0.027 0.000 2.498 38 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.219 38 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.219 38 G C 1.548 176.424 174.900 -0.041 0.000 1.119 38 G CA 0.298 45.377 45.100 -0.034 0.000 0.766 38 G HN 0.281 nan 8.290 nan 0.000 0.552 39 K N -0.137 120.238 120.400 -0.041 0.000 2.362 39 K HA 0.013 4.331 4.320 -0.005 0.000 0.200 39 K C 2.031 178.601 176.600 -0.050 0.000 1.046 39 K CA 0.345 56.609 56.287 -0.038 0.000 0.952 39 K CB -0.183 32.298 32.500 -0.031 0.000 0.753 39 K HN 0.436 nan 8.250 nan 0.000 0.466 40 L N -1.701 119.470 121.223 -0.086 0.000 2.642 40 L HA -0.033 4.305 4.340 -0.005 0.000 0.236 40 L C 1.580 178.423 176.870 -0.045 0.000 1.169 40 L CA 0.961 55.737 54.840 -0.107 0.000 0.851 40 L CB -0.392 41.510 42.059 -0.261 0.000 0.968 40 L HN -0.070 nan 8.230 nan 0.000 0.453 41 A N -1.399 121.400 122.820 -0.034 0.000 2.431 41 A HA 0.179 4.497 4.320 -0.005 0.000 0.239 41 A C 1.285 178.862 177.584 -0.011 0.000 1.230 41 A CA -0.087 51.938 52.037 -0.020 0.000 0.928 41 A CB 0.027 19.008 19.000 -0.031 0.000 1.006 41 A HN 0.258 nan 8.150 nan 0.000 0.520 42 D N -0.140 120.254 120.400 -0.010 0.000 2.354 42 D HA 0.072 4.709 4.640 -0.005 0.000 0.209 42 D C 1.718 178.021 176.300 0.005 0.000 1.015 42 D CA 1.115 55.113 54.000 -0.004 0.000 0.867 42 D CB 0.047 40.843 40.800 -0.008 0.000 0.933 42 D HN 0.386 nan 8.370 nan 0.000 0.520 43 G N 0.221 109.027 108.800 0.011 0.000 2.985 43 G HA2 0.057 4.014 3.960 -0.005 0.000 0.209 43 G HA3 0.057 4.014 3.960 -0.005 0.000 0.209 43 G C 0.592 175.506 174.900 0.023 0.000 1.165 43 G CA -0.135 44.977 45.100 0.019 0.000 0.776 43 G HN 0.071 nan 8.290 nan 0.000 0.541 44 V N 1.870 121.796 119.914 0.020 0.000 2.450 44 V HA 0.085 4.202 4.120 -0.005 0.000 0.281 44 V C 0.413 176.523 176.094 0.028 0.000 1.019 44 V CA 0.152 62.467 62.300 0.025 0.000 1.062 44 V CB 0.420 32.256 31.823 0.021 0.000 0.979 44 V HN 0.247 nan 8.190 nan 0.000 0.477 45 K N 3.531 123.950 120.400 0.031 0.000 2.118 45 K HA 0.281 4.598 4.320 -0.005 0.000 0.264 45 K C 0.177 176.799 176.600 0.036 0.000 1.000 45 K CA -0.652 55.653 56.287 0.029 0.000 0.929 45 K CB 0.529 33.045 32.500 0.027 0.000 1.021 45 K HN 0.684 nan 8.250 nan 0.000 0.463 46 D N 1.424 121.842 120.400 0.031 0.000 2.708 46 D HA -0.169 4.469 4.640 -0.005 0.000 0.236 46 D C -0.304 176.024 176.300 0.047 0.000 1.146 46 D CA 1.120 55.141 54.000 0.034 0.000 0.662 46 D CB -0.882 39.938 40.800 0.033 0.000 1.059 46 D HN 0.587 nan 8.370 nan 0.000 0.428 47 K N 0.091 120.519 120.400 0.047 0.000 2.185 47 K HA 0.537 4.854 4.320 -0.005 0.000 0.271 47 K C 0.144 176.786 176.600 0.069 0.000 1.013 47 K CA -0.399 55.927 56.287 0.064 0.000 0.943 47 K CB 1.198 33.726 32.500 0.046 0.000 0.998 47 K HN 0.129 nan 8.250 nan 0.000 0.468 48 I N 2.613 123.250 120.570 0.111 0.000 2.410 48 I HA 0.135 4.302 4.170 -0.005 0.000 0.286 48 I C -0.709 175.488 176.117 0.135 0.000 1.009 48 I CA -0.898 60.466 61.300 0.107 0.000 1.111 48 I CB 2.075 40.140 38.000 0.108 0.000 1.262 48 I HN 0.645 nan 8.210 nan 0.000 0.443 49 T N 7.328 121.927 114.554 0.075 0.000 2.733 49 T HA 0.535 4.882 4.350 -0.005 0.000 0.294 49 T C 0.034 174.765 174.700 0.051 0.000 0.956 49 T CA -0.138 61.993 62.100 0.050 0.000 0.987 49 T CB 0.427 69.300 68.868 0.009 0.000 0.920 49 T HN 0.300 nan 8.240 nan 0.000 0.470 50 I N 6.158 126.770 120.570 0.071 0.000 2.354 50 I HA 0.308 4.475 4.170 -0.005 0.000 0.286 50 I C -2.378 173.739 176.117 -0.000 0.000 1.007 50 I CA -2.730 58.602 61.300 0.053 0.000 1.167 50 I CB 1.615 39.679 38.000 0.106 0.000 1.320 50 I HN 0.276 nan 8.210 nan 0.000 0.458 51 P HA 0.031 nan 4.420 nan 0.000 0.271 51 P C 0.118 177.443 177.300 0.042 0.000 1.218 51 P CA -0.117 62.946 63.100 -0.062 0.000 0.780 51 P CB 0.359 32.044 31.700 -0.026 0.000 0.901 52 Y N 0.681 121.003 120.300 0.036 0.000 2.315 52 Y HA -0.190 4.357 4.550 -0.005 0.000 0.288 52 Y C 2.458 178.407 175.900 0.081 0.000 1.154 52 Y CA 1.765 59.915 58.100 0.084 0.000 1.229 52 Y CB -2.172 36.484 38.460 0.325 0.000 0.980 52 Y HN 0.375 nan 8.280 nan 0.000 0.540 53 T N -2.243 112.433 114.554 0.203 0.000 2.881 53 T HA -0.178 4.169 4.350 -0.005 0.000 0.270 53 T C 1.669 176.420 174.700 0.085 0.000 1.068 53 T CA 1.418 63.597 62.100 0.132 0.000 1.131 53 T CB -0.141 68.782 68.868 0.093 0.000 0.871 53 T HN 0.073 nan 8.240 nan 0.000 0.479 54 K N 0.651 121.091 120.400 0.066 0.000 2.437 54 K HA 0.389 4.706 4.320 -0.005 0.000 0.198 54 K C -0.289 176.325 176.600 0.022 0.000 1.024 54 K CA -0.167 56.144 56.287 0.040 0.000 1.148 54 K CB -0.135 32.384 32.500 0.032 0.000 0.860 54 K HN 0.542 nan 8.250 nan 0.000 0.515 55 I N 1.992 122.573 120.570 0.017 0.000 2.389 55 I HA 0.327 4.495 4.170 -0.005 0.000 0.288 55 I C -2.355 173.767 176.117 0.008 0.000 0.999 55 I CA -2.868 58.416 61.300 -0.027 0.000 1.129 55 I CB 1.662 39.558 38.000 -0.173 0.000 1.288 55 I HN -0.154 nan 8.210 nan 0.000 0.444 56 P HA 0.128 nan 4.420 nan 0.000 0.262 56 P C -0.116 177.157 177.300 -0.045 0.000 1.199 56 P CA 0.527 63.565 63.100 -0.103 0.000 0.763 56 P CB 0.219 31.739 31.700 -0.301 0.000 0.790 57 N N -0.774 117.919 118.700 -0.012 0.000 2.967 57 N HA -0.216 4.521 4.740 -0.005 0.000 0.212 57 N C 0.027 175.520 175.510 -0.029 0.000 0.884 57 N CA 0.190 53.223 53.050 -0.028 0.000 1.030 57 N CB -1.526 36.932 38.487 -0.048 0.000 1.018 57 N HN 0.287 nan 8.380 nan 0.000 0.596 58 F N 1.573 121.428 119.950 -0.159 0.000 2.480 58 F HA 0.273 4.797 4.527 -0.005 0.000 0.319 58 F C -1.329 174.320 175.800 -0.252 0.000 1.230 58 F CA -1.233 56.624 58.000 -0.240 0.000 1.285 58 F CB 0.224 39.127 39.000 -0.162 0.000 1.208 58 F HN -0.147 nan 8.300 nan 0.000 0.579 59 P HA 0.175 nan 4.420 nan 0.000 0.297 59 P C -1.379 175.996 177.300 0.126 0.000 1.303 59 P CA -0.435 62.475 63.100 -0.317 0.000 0.753 59 P CB 0.481 31.548 31.700 -1.054 0.000 1.281 60 Q N -1.017 118.916 119.800 0.221 0.000 2.306 60 Q HA 0.586 4.923 4.340 -0.005 0.000 0.265 60 Q C -0.012 176.294 176.000 0.510 0.000 1.022 60 Q CA -0.149 55.875 55.803 0.368 0.000 0.853 60 Q CB 0.873 29.768 28.738 0.261 0.000 1.327 60 Q HN 0.551 nan 8.270 nan 0.000 0.449 61 T N -0.138 114.694 114.554 0.464 0.000 3.316 61 T HA 0.350 4.698 4.350 -0.005 0.000 0.253 61 T C 0.565 175.402 174.700 0.230 0.000 0.995 61 T CA -0.275 62.028 62.100 0.338 0.000 1.031 61 T CB 0.241 69.185 68.868 0.127 0.000 1.125 61 T HN 0.272 nan 8.240 nan 0.000 0.539 67 S N 0.805 116.525 115.700 0.034 0.000 2.646 67 S HA 0.739 5.206 4.470 -0.005 0.000 0.276 67 S C 1.482 176.025 174.600 -0.096 0.000 1.222 67 S CA 0.457 58.669 58.200 0.021 0.000 1.014 67 S CB 1.142 64.369 63.200 0.045 0.000 0.991 67 S HN 1.361 nan 8.310 nan 0.000 0.533 68 G N 1.909 110.561 108.800 -0.247 0.000 3.287 68 G HA2 0.399 4.356 3.960 -0.005 0.000 0.172 68 G HA3 0.399 4.356 3.960 -0.005 0.000 0.172 68 G C -0.659 173.919 174.900 -0.537 0.000 1.922 68 G CA -0.297 44.567 45.100 -0.394 0.000 0.952 68 G HN 0.785 nan 8.290 nan 0.000 0.520 69 N N -1.719 116.464 118.700 -0.862 0.000 4.451 69 N HA 0.076 4.813 4.740 -0.005 0.000 0.195 69 N C -2.201 173.128 175.510 -0.301 0.000 1.087 69 N CA -0.614 52.112 53.050 -0.540 0.000 1.025 69 N CB 1.569 39.914 38.487 -0.237 0.000 1.603 69 N HN 0.254 nan 8.380 nan 0.000 0.631 70 L N 2.032 123.215 121.223 -0.066 0.000 2.265 70 L HA 0.600 4.937 4.340 -0.005 0.000 0.289 70 L C -0.590 176.245 176.870 -0.058 0.000 1.033 70 L CA -0.229 54.623 54.840 0.019 0.000 0.814 70 L CB 0.477 42.585 42.059 0.081 0.000 1.203 70 L HN 0.498 nan 8.230 nan 0.000 0.423 71 I N 5.252 125.720 120.570 -0.170 0.000 2.382 71 I HA 0.339 4.506 4.170 -0.005 0.000 0.286 71 I C -0.863 175.125 176.117 -0.215 0.000 1.002 71 I CA -0.329 60.915 61.300 -0.094 0.000 1.135 71 I CB 0.992 38.956 38.000 -0.060 0.000 1.288 71 I HN 0.350 nan 8.210 nan 0.000 0.448 72 F N 3.962 123.920 119.950 0.013 0.000 2.450 72 F HA 0.859 5.383 4.527 -0.004 0.000 0.332 72 F C 0.872 176.681 175.800 0.014 0.000 1.093 72 F CA -0.238 57.773 58.000 0.017 0.000 1.003 72 F CB 1.986 40.995 39.000 0.015 0.000 1.151 72 F HN 0.537 nan 8.300 nan 0.000 0.474 73 G N 0.346 109.262 108.800 0.193 0.000 2.356 73 G HA2 0.465 4.422 3.960 -0.005 0.000 0.281 73 G HA3 0.465 4.422 3.960 -0.005 0.000 0.281 73 G C -1.410 173.542 174.900 0.086 0.000 1.246 73 G CA -0.348 44.821 45.100 0.116 0.000 0.889 73 G HN 0.740 nan 8.290 nan 0.000 0.486 74 T N -2.159 112.430 114.554 0.059 0.000 2.908 74 T HA 0.754 5.102 4.350 -0.005 0.000 0.290 74 T C -1.484 173.239 174.700 0.038 0.000 1.034 74 T CA -0.731 61.397 62.100 0.047 0.000 1.010 74 T CB 2.086 70.978 68.868 0.039 0.000 1.068 74 T HN 1.252 nan 8.240 nan 0.000 0.481 75 L N 2.246 123.489 121.223 0.034 0.000 2.476 75 L HA 0.572 4.909 4.340 -0.005 0.000 0.269 75 L C 0.277 177.164 176.870 0.028 0.000 0.965 75 L CA 0.293 55.154 54.840 0.034 0.000 0.845 75 L CB 1.680 43.762 42.059 0.039 0.000 1.259 75 L HN 1.076 nan 8.230 nan 0.000 0.403 76 S N 3.176 118.893 115.700 0.029 0.000 3.549 76 S HA -0.106 4.361 4.470 -0.005 0.000 0.366 76 S C 1.220 175.830 174.600 0.017 0.000 1.012 76 S CA 1.570 59.784 58.200 0.024 0.000 1.141 76 S CB -1.771 61.443 63.200 0.023 0.000 0.910 76 S HN 1.969 nan 8.310 nan 0.000 0.471 77 G N -0.349 108.463 108.800 0.019 0.000 2.253 77 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.251 77 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.251 77 G C 0.017 174.926 174.900 0.016 0.000 0.998 77 G CA 0.308 45.418 45.100 0.016 0.000 0.621 77 G HN 0.655 nan 8.290 nan 0.000 0.524 78 R N 0.552 121.062 120.500 0.017 0.000 2.598 78 R HA 0.557 4.895 4.340 -0.005 0.000 0.279 78 R C 0.022 176.340 176.300 0.030 0.000 0.984 78 R CA -0.725 55.386 56.100 0.017 0.000 0.999 78 R CB 0.791 31.095 30.300 0.006 0.000 1.114 78 R HN 0.284 nan 8.270 nan 0.000 0.493 79 K N 1.516 121.939 120.400 0.037 0.000 2.312 79 K HA 0.277 4.594 4.320 -0.005 0.000 0.287 79 K C 0.149 176.785 176.600 0.060 0.000 1.062 79 K CA -0.421 55.902 56.287 0.060 0.000 0.934 79 K CB 1.083 33.626 32.500 0.072 0.000 1.027 79 K HN 0.441 nan 8.250 nan 0.000 0.478 80 V N -0.053 119.897 119.914 0.060 0.000 2.914 80 V HA 0.657 4.774 4.120 -0.005 0.000 0.314 80 V C -0.812 175.269 176.094 -0.022 0.000 1.084 80 V CA -0.972 61.342 62.300 0.023 0.000 0.963 80 V CB 1.914 33.744 31.823 0.012 0.000 1.025 80 V HN 0.456 nan 8.190 nan 0.000 0.432 81 V N 3.746 123.592 119.914 -0.113 0.000 2.604 81 V HA 0.791 4.908 4.120 -0.005 0.000 0.305 81 V C -0.782 175.174 176.094 -0.231 0.000 1.043 81 V CA -0.277 61.797 62.300 -0.375 0.000 0.888 81 V CB 2.013 33.495 31.823 -0.568 0.000 0.995 81 V HN 0.948 nan 8.190 nan 0.000 0.429 82 V N 7.738 127.504 119.914 -0.246 0.000 2.448 82 V HA 0.463 4.580 4.120 -0.005 0.000 0.295 82 V C 0.135 176.182 176.094 -0.078 0.000 1.025 82 V CA -0.491 61.743 62.300 -0.109 0.000 0.859 82 V CB 1.725 33.505 31.823 -0.072 0.000 0.988 82 V HN 0.917 nan 8.190 nan 0.000 0.431 83 M N 4.259 123.855 119.600 -0.005 0.000 2.135 83 M HA 0.308 4.786 4.480 -0.005 0.000 0.345 83 M C 0.047 176.366 176.300 0.032 0.000 1.340 83 M CA 0.133 55.483 55.300 0.084 0.000 1.162 83 M CB 0.587 33.248 32.600 0.100 0.000 1.570 83 M HN 0.654 nan 8.290 nan 0.000 0.454 84 Q N 3.075 122.872 119.800 -0.004 0.000 2.406 84 Q HA 0.463 4.800 4.340 -0.005 0.000 0.242 84 Q C -0.260 175.690 176.000 -0.083 0.000 1.036 84 Q CA -0.152 55.614 55.803 -0.062 0.000 0.904 84 Q CB 0.868 29.545 28.738 -0.101 0.000 1.244 84 Q HN 0.943 nan 8.270 nan 0.000 0.478 85 G N 3.184 111.949 108.800 -0.058 0.000 3.421 85 G HA2 -0.182 3.776 3.960 -0.005 0.000 0.686 85 G HA3 -0.182 3.776 3.960 -0.005 0.000 0.686 85 G C -0.779 173.981 174.900 -0.234 0.000 1.056 85 G CA -0.429 44.615 45.100 -0.093 0.000 0.891 85 G HN 0.712 nan 8.290 nan 0.000 0.514 86 R N 0.684 120.973 120.500 -0.352 0.000 2.843 86 R HA 0.914 5.252 4.340 -0.005 0.000 0.232 86 R C -0.683 175.047 176.300 -0.951 0.000 1.305 86 R CA -1.012 54.705 56.100 -0.638 0.000 1.096 86 R CB 0.817 30.860 30.300 -0.428 0.000 1.455 86 R HN 0.304 nan 8.270 nan 0.000 0.520 87 F N -0.276 119.409 119.950 -0.442 0.000 2.467 87 F HA 0.387 4.911 4.527 -0.004 0.000 0.336 87 F C -0.264 175.294 175.800 -0.404 0.000 1.123 87 F CA -0.712 57.023 58.000 -0.442 0.000 0.964 87 F CB 1.581 40.176 39.000 -0.674 0.000 1.136 87 F HN 0.423 nan 8.300 nan 0.000 0.447 88 H N 2.924 122.043 119.070 0.082 0.000 2.492 88 H HA 0.324 4.877 4.556 -0.004 0.000 0.345 88 H C 0.857 176.056 175.328 -0.215 0.000 1.136 88 H CA -0.806 55.075 56.048 -0.279 0.000 1.202 88 H CB 1.543 30.705 29.762 -1.001 0.000 1.524 88 H HN 0.512 nan 8.280 nan 0.000 0.506 89 M N 1.568 121.138 119.600 -0.051 0.000 2.213 89 M HA -0.140 4.338 4.480 -0.005 0.000 0.263 89 M C 1.568 177.851 176.300 -0.028 0.000 1.062 89 M CA 1.347 56.653 55.300 0.009 0.000 1.105 89 M CB -0.833 31.806 32.600 0.065 0.000 1.385 89 M HN 0.783 nan 8.290 nan 0.000 0.417 90 Y N 0.157 120.514 120.300 0.095 0.000 2.569 90 Y HA 0.009 4.557 4.550 -0.003 0.000 0.293 90 Y C 1.613 177.493 175.900 -0.033 0.000 1.144 90 Y CA 0.447 58.551 58.100 0.007 0.000 1.321 90 Y CB -1.301 37.135 38.460 -0.040 0.000 0.982 90 Y HN 0.175 nan 8.280 nan 0.000 0.558 91 E N 0.616 120.756 120.200 -0.099 0.000 2.481 91 E HA 0.102 4.450 4.350 -0.005 0.000 0.195 91 E C 1.789 178.206 176.600 -0.305 0.000 1.047 91 E CA 0.783 57.097 56.400 -0.143 0.000 0.867 91 E CB -0.147 29.417 29.700 -0.227 0.000 0.858 91 E HN 0.731 nan 8.360 nan 0.000 0.513 92 G N 0.739 109.408 108.800 -0.219 0.000 2.176 92 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.232 92 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.232 92 G C -0.080 174.688 174.900 -0.221 0.000 0.986 92 G CA -0.102 44.878 45.100 -0.201 0.000 0.643 92 G HN 0.162 nan 8.290 nan 0.000 0.522 93 Y N 2.364 122.640 120.300 -0.039 0.000 2.578 93 Y HA 0.399 4.947 4.550 -0.005 0.000 0.339 93 Y C 1.569 177.421 175.900 -0.080 0.000 1.231 93 Y CA 0.029 58.084 58.100 -0.075 0.000 1.461 93 Y CB 0.557 38.959 38.460 -0.097 0.000 1.323 93 Y HN 0.436 nan 8.280 nan 0.000 0.590 94 S N 1.545 117.290 115.700 0.074 0.000 2.600 94 S HA 0.095 4.562 4.470 -0.005 0.000 0.265 94 S C 1.006 175.589 174.600 -0.028 0.000 1.325 94 S CA -0.731 57.469 58.200 0.000 0.000 1.002 94 S CB 0.714 63.896 63.200 -0.029 0.000 0.921 94 S HN 0.701 nan 8.310 nan 0.000 0.554 95 N N 1.655 120.332 118.700 -0.039 0.000 2.061 95 N HA -0.149 4.588 4.740 -0.005 0.000 0.193 95 N C 1.163 176.608 175.510 -0.108 0.000 1.030 95 N CA 1.716 54.731 53.050 -0.059 0.000 0.856 95 N CB -0.745 37.711 38.487 -0.052 0.000 1.023 95 N HN 0.690 nan 8.380 nan 0.000 0.424 96 D N -0.000 120.332 120.400 -0.113 0.000 2.144 96 D HA -0.075 4.562 4.640 -0.005 0.000 0.199 96 D C 1.508 177.678 176.300 -0.217 0.000 0.984 96 D CA 1.057 54.967 54.000 -0.149 0.000 0.834 96 D CB -0.132 40.598 40.800 -0.118 0.000 0.955 96 D HN 0.277 nan 8.370 nan 0.000 0.465 97 T N 0.534 114.950 114.554 -0.230 0.000 2.777 97 T HA -0.067 4.280 4.350 -0.005 0.000 0.266 97 T C 2.267 176.672 174.700 -0.492 0.000 1.040 97 T CA 0.528 62.396 62.100 -0.387 0.000 1.141 97 T CB -0.097 68.558 68.868 -0.354 0.000 0.868 97 T HN -0.028 nan 8.240 nan 0.000 0.444 98 V N 1.607 121.328 119.914 -0.322 0.000 2.515 98 V HA -0.082 4.035 4.120 -0.005 0.000 0.250 98 V C 2.796 178.739 176.094 -0.252 0.000 1.058 98 V CA 1.506 63.646 62.300 -0.267 0.000 1.064 98 V CB -1.071 30.674 31.823 -0.129 0.000 0.675 98 V HN 0.498 nan 8.190 nan 0.000 0.461 99 A N -0.105 122.571 122.820 -0.240 0.000 1.897 99 A HA -0.122 4.196 4.320 -0.005 0.000 0.215 99 A C 2.155 179.566 177.584 -0.288 0.000 1.181 99 A CA 1.649 53.543 52.037 -0.238 0.000 0.620 99 A CB -0.493 18.370 19.000 -0.228 0.000 0.821 99 A HN 0.453 nan 8.150 nan 0.000 0.443 100 L N 0.491 121.518 121.223 -0.326 0.000 1.978 100 L HA -0.154 4.183 4.340 -0.005 0.000 0.218 100 L C -0.719 175.976 176.870 -0.292 0.000 1.075 100 L CA 2.691 57.336 54.840 -0.325 0.000 0.767 100 L CB -1.030 40.816 42.059 -0.356 0.000 0.890 100 L HN 0.191 nan 8.230 nan 0.000 0.434 101 P HA -0.193 nan 4.420 nan 0.000 0.216 101 P C 1.829 179.084 177.300 -0.075 0.000 1.150 101 P CA 1.541 64.508 63.100 -0.222 0.000 0.843 101 P CB -0.195 31.330 31.700 -0.292 0.000 0.787 102 I N -0.910 119.584 120.570 -0.126 0.000 2.353 102 I HA -0.124 4.044 4.170 -0.005 0.000 0.248 102 I C 2.271 178.328 176.117 -0.100 0.000 1.119 102 I CA 1.404 62.649 61.300 -0.091 0.000 1.417 102 I CB -1.302 36.631 38.000 -0.111 0.000 1.078 102 I HN 0.011 nan 8.210 nan 0.000 0.421 103 R N 0.221 120.598 120.500 -0.204 0.000 2.115 103 R HA -0.054 4.283 4.340 -0.005 0.000 0.230 103 R C 2.384 178.656 176.300 -0.047 0.000 1.111 103 R CA 0.769 56.698 56.100 -0.284 0.000 0.976 103 R CB -0.318 29.514 30.300 -0.780 0.000 0.870 103 R HN 0.180 nan 8.270 nan 0.000 0.445 104 V N 1.594 121.499 119.914 -0.014 0.000 2.255 104 V HA -0.313 3.804 4.120 -0.005 0.000 0.247 104 V C 2.391 178.554 176.094 0.115 0.000 1.051 104 V CA 1.887 64.239 62.300 0.087 0.000 1.018 104 V CB -0.390 31.523 31.823 0.150 0.000 0.641 104 V HN 0.318 nan 8.190 nan 0.000 0.445 105 M N -0.429 119.229 119.600 0.096 0.000 2.089 105 M HA -0.301 4.176 4.480 -0.005 0.000 0.257 105 M C 2.311 178.667 176.300 0.092 0.000 1.071 105 M CA 2.457 57.813 55.300 0.094 0.000 1.096 105 M CB -0.517 32.115 32.600 0.054 0.000 1.330 105 M HN 0.239 nan 8.290 nan 0.000 0.403 106 K N 1.055 121.505 120.400 0.084 0.000 2.032 106 K HA -0.119 4.198 4.320 -0.005 0.000 0.209 106 K C 1.527 178.203 176.600 0.126 0.000 1.048 106 K CA 1.659 58.011 56.287 0.107 0.000 0.927 106 K CB -0.592 31.995 32.500 0.146 0.000 0.712 106 K HN 0.362 nan 8.250 nan 0.000 0.441 107 L N 0.447 121.760 121.223 0.151 0.000 2.275 107 L HA -0.077 4.260 4.340 -0.005 0.000 0.215 107 L C 2.124 179.063 176.870 0.115 0.000 1.119 107 L CA 0.676 55.593 54.840 0.128 0.000 0.790 107 L CB -0.391 41.743 42.059 0.124 0.000 0.919 107 L HN 0.181 nan 8.230 nan 0.000 0.443 108 L N -0.312 120.988 121.223 0.127 0.000 2.376 108 L HA 0.011 4.349 4.340 -0.005 0.000 0.219 108 L C 1.541 178.479 176.870 0.115 0.000 1.133 108 L CA 0.911 55.834 54.840 0.138 0.000 0.816 108 L CB -0.378 41.801 42.059 0.199 0.000 0.933 108 L HN 0.533 nan 8.230 nan 0.000 0.449 109 G N -0.846 108.012 108.800 0.096 0.000 2.205 109 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.180 109 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.180 109 G C 0.179 175.117 174.900 0.063 0.000 1.004 109 G CA -0.257 44.887 45.100 0.073 0.000 0.670 109 G HN 0.003 nan 8.290 nan 0.000 0.496 110 V N 1.830 121.785 119.914 0.068 0.000 2.617 110 V HA 0.228 4.345 4.120 -0.005 0.000 0.304 110 V C 1.338 177.451 176.094 0.033 0.000 1.040 110 V CA 0.822 63.151 62.300 0.048 0.000 1.149 110 V CB 1.317 33.167 31.823 0.044 0.000 0.914 110 V HN 0.288 nan 8.190 nan 0.000 0.487 111 K N 4.305 124.716 120.400 0.019 0.000 2.399 111 K HA 0.435 4.752 4.320 -0.005 0.000 0.196 111 K C 0.069 176.667 176.600 -0.003 0.000 1.117 111 K CA 0.557 56.849 56.287 0.008 0.000 0.965 111 K CB 0.817 33.319 32.500 0.003 0.000 0.983 111 K HN 0.526 nan 8.250 nan 0.000 0.531 112 I N 1.619 122.185 120.570 -0.007 0.000 2.533 112 I HA 0.251 4.418 4.170 -0.005 0.000 0.290 112 I C -1.377 174.734 176.117 -0.011 0.000 1.056 112 I CA -1.233 60.056 61.300 -0.017 0.000 1.057 112 I CB 2.422 40.398 38.000 -0.039 0.000 1.240 112 I HN -0.193 nan 8.210 nan 0.000 0.423 113 L N 7.413 128.632 121.223 -0.006 0.000 2.325 113 L HA 0.609 4.947 4.340 -0.005 0.000 0.281 113 L C -0.988 175.895 176.870 0.022 0.000 1.004 113 L CA -0.121 54.721 54.840 0.003 0.000 0.823 113 L CB 1.317 43.372 42.059 -0.006 0.000 1.236 113 L HN 0.519 nan 8.230 nan 0.000 0.415 114 M N 6.414 126.035 119.600 0.035 0.000 2.167 114 M HA 0.576 5.053 4.480 -0.005 0.000 0.333 114 M C -0.906 175.478 176.300 0.140 0.000 1.030 114 M CA -0.784 54.553 55.300 0.063 0.000 0.963 114 M CB 1.951 34.520 32.600 -0.053 0.000 1.589 114 M HN 0.472 nan 8.290 nan 0.000 0.431 115 V N 2.735 122.708 119.914 0.100 0.000 2.823 115 V HA 0.921 5.038 4.120 -0.005 0.000 0.312 115 V C -0.761 175.409 176.094 0.125 0.000 1.072 115 V CA -0.216 62.145 62.300 0.101 0.000 0.937 115 V CB 2.316 34.142 31.823 0.005 0.000 1.013 115 V HN 0.975 nan 8.190 nan 0.000 0.430 116 S N 3.851 119.619 115.700 0.112 0.000 2.599 116 S HA 0.898 5.365 4.470 -0.005 0.000 0.294 116 S C -0.875 173.761 174.600 0.060 0.000 1.094 116 S CA -0.429 57.825 58.200 0.090 0.000 0.931 116 S CB 1.937 65.143 63.200 0.010 0.000 1.093 116 S HN 1.801 nan 8.310 nan 0.000 0.488 117 N N -0.445 118.309 118.700 0.090 0.000 2.961 117 N HA 0.628 5.365 4.740 -0.005 0.000 0.245 117 N C -1.477 174.136 175.510 0.171 0.000 1.404 117 N CA -0.731 52.397 53.050 0.130 0.000 0.880 117 N CB 1.058 39.620 38.487 0.126 0.000 1.461 117 N HN 0.968 nan 8.380 nan 0.000 0.510 118 A N -0.215 122.719 122.820 0.191 0.000 2.305 118 A HA 0.927 5.244 4.320 -0.005 0.000 0.322 118 A C -0.376 177.330 177.584 0.203 0.000 1.187 118 A CA -0.055 52.087 52.037 0.176 0.000 0.825 118 A CB 0.256 19.348 19.000 0.152 0.000 1.164 118 A HN 1.157 nan 8.150 nan 0.000 0.498 119 A N 1.257 124.178 122.820 0.168 0.000 2.527 119 A HA 0.850 5.167 4.320 -0.005 0.000 0.293 119 A C 0.167 177.794 177.584 0.071 0.000 1.117 119 A CA -0.150 51.972 52.037 0.142 0.000 0.723 119 A CB 1.153 20.261 19.000 0.180 0.000 1.313 119 A HN 1.806 nan 8.150 nan 0.000 0.411 120 G N -0.333 108.486 108.800 0.032 0.000 2.372 120 G HA2 0.510 4.468 3.960 -0.005 0.000 0.283 120 G HA3 0.510 4.468 3.960 -0.005 0.000 0.283 120 G C 0.309 175.194 174.900 -0.025 0.000 1.177 120 G CA 0.195 45.291 45.100 -0.006 0.000 0.842 120 G HN 1.244 nan 8.290 nan 0.000 0.503 121 G N 0.948 109.726 108.800 -0.037 0.000 2.351 121 G HA2 0.405 4.362 3.960 -0.005 0.000 0.287 121 G HA3 0.405 4.362 3.960 -0.005 0.000 0.287 121 G C 0.783 175.654 174.900 -0.049 0.000 1.159 121 G CA -0.495 44.577 45.100 -0.048 0.000 0.929 121 G HN 0.522 nan 8.290 nan 0.000 0.435 122 L N 2.494 123.690 121.223 -0.046 0.000 2.189 122 L HA 0.120 4.457 4.340 -0.005 0.000 0.199 122 L C 1.616 178.464 176.870 -0.036 0.000 1.074 122 L CA -0.192 54.625 54.840 -0.039 0.000 0.783 122 L CB -0.251 41.787 42.059 -0.035 0.000 0.955 122 L HN 0.466 nan 8.230 nan 0.000 0.460 123 N N 1.504 120.180 118.700 -0.039 0.000 2.294 123 N HA -0.129 4.608 4.740 -0.005 0.000 0.263 123 N C 0.673 176.155 175.510 -0.047 0.000 1.281 123 N CA 0.314 53.342 53.050 -0.038 0.000 0.846 123 N CB 0.756 39.214 38.487 -0.048 0.000 1.061 123 N HN 0.089 nan 8.380 nan 0.000 0.478 124 R N 1.592 122.074 120.500 -0.030 0.000 2.276 124 R HA -0.033 4.304 4.340 -0.005 0.000 0.203 124 R C 1.468 177.752 176.300 -0.026 0.000 1.017 124 R CA 0.528 56.612 56.100 -0.027 0.000 1.010 124 R CB -0.441 29.850 30.300 -0.015 0.000 0.900 124 R HN 0.689 nan 8.270 nan 0.000 0.469 125 S N -0.641 115.043 115.700 -0.027 0.000 2.575 125 S HA 0.167 4.634 4.470 -0.005 0.000 0.215 125 S C 0.845 175.415 174.600 -0.051 0.000 0.966 125 S CA -0.351 57.843 58.200 -0.010 0.000 0.911 125 S CB -0.015 63.204 63.200 0.032 0.000 0.780 125 S HN 0.051 nan 8.310 nan 0.000 0.514 126 L N 1.698 122.847 121.223 -0.123 0.000 2.395 126 L HA 0.460 4.798 4.340 -0.005 0.000 0.269 126 L C 0.320 177.130 176.870 -0.102 0.000 1.133 126 L CA -0.339 54.378 54.840 -0.205 0.000 0.812 126 L CB 0.866 42.792 42.059 -0.222 0.000 1.125 126 L HN 0.119 nan 8.230 nan 0.000 0.452 127 K N 1.650 122.002 120.400 -0.081 0.000 2.281 127 K HA 0.439 4.756 4.320 -0.005 0.000 0.242 127 K C -0.968 175.591 176.600 -0.068 0.000 0.971 127 K CA -1.157 55.100 56.287 -0.050 0.000 0.834 127 K CB 2.090 34.579 32.500 -0.018 0.000 1.181 127 K HN 0.222 nan 8.250 nan 0.000 0.435 128 L N 1.460 122.644 121.223 -0.065 0.000 2.559 128 L HA 0.075 4.412 4.340 -0.005 0.000 0.274 128 L C 1.030 177.841 176.870 -0.098 0.000 1.205 128 L CA 1.913 56.708 54.840 -0.074 0.000 0.907 128 L CB -0.056 41.964 42.059 -0.065 0.000 1.153 128 L HN 0.966 nan 8.230 nan 0.000 0.490 129 G N 2.219 110.944 108.800 -0.125 0.000 2.176 129 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.253 129 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.253 129 G C 0.199 174.887 174.900 -0.353 0.000 0.979 129 G CA 0.117 45.091 45.100 -0.209 0.000 0.641 129 G HN 0.643 nan 8.290 nan 0.000 0.530 130 D N -0.120 120.146 120.400 -0.222 0.000 2.382 130 D HA 0.496 5.133 4.640 -0.005 0.000 0.240 130 D C 0.504 176.684 176.300 -0.199 0.000 1.146 130 D CA 0.251 54.148 54.000 -0.173 0.000 0.897 130 D CB 0.264 41.068 40.800 0.006 0.000 1.197 130 D HN 0.185 nan 8.370 nan 0.000 0.432 131 F N 0.192 120.276 119.950 0.224 0.000 2.415 131 F HA 0.353 4.878 4.527 -0.003 0.000 0.348 131 F C 0.261 176.254 175.800 0.322 0.000 1.119 131 F CA -0.949 57.227 58.000 0.294 0.000 1.069 131 F CB 1.297 40.540 39.000 0.405 0.000 1.124 131 F HN -0.137 nan 8.300 nan 0.000 0.472 132 V N 5.478 125.657 119.914 0.442 0.000 2.326 132 V HA 0.285 4.402 4.120 -0.005 0.000 0.281 132 V C 0.222 176.465 176.094 0.248 0.000 1.015 132 V CA -0.802 61.686 62.300 0.314 0.000 0.823 132 V CB 1.084 33.015 31.823 0.180 0.000 1.009 132 V HN 0.573 nan 8.190 nan 0.000 0.436 133 I N 5.351 126.075 120.570 0.256 0.000 2.618 133 I HA 0.040 4.207 4.170 -0.005 0.000 0.284 133 I C -0.110 175.982 176.117 -0.042 0.000 1.146 133 I CA -0.177 61.169 61.300 0.077 0.000 1.425 133 I CB 0.600 38.722 38.000 0.205 0.000 1.383 133 I HN 0.356 nan 8.210 nan 0.000 0.562 134 L N 8.085 129.168 121.223 -0.234 0.000 2.410 134 L HA 0.067 4.404 4.340 -0.005 0.000 0.273 134 L C 1.311 177.920 176.870 -0.434 0.000 1.144 134 L CA 0.526 55.109 54.840 -0.428 0.000 0.863 134 L CB 0.353 41.910 42.059 -0.835 0.000 1.140 134 L HN 0.601 nan 8.230 nan 0.000 0.463 135 K N -0.051 120.198 120.400 -0.252 0.000 2.355 135 K HA 0.333 4.650 4.320 -0.005 0.000 0.198 135 K C -0.170 176.420 176.600 -0.016 0.000 1.039 135 K CA -0.163 56.084 56.287 -0.066 0.000 1.075 135 K CB 0.793 33.312 32.500 0.031 0.000 0.870 135 K HN 0.467 nan 8.250 nan 0.000 0.540 136 D N 0.170 120.465 120.400 -0.174 0.000 2.710 136 D HA 0.179 4.816 4.640 -0.005 0.000 0.276 136 D C -1.878 174.438 176.300 0.026 0.000 1.267 136 D CA -0.508 53.501 54.000 0.014 0.000 0.772 136 D CB 1.329 42.160 40.800 0.052 0.000 1.299 136 D HN 0.329 nan 8.370 nan 0.000 0.421 137 H N -0.205 118.975 119.070 0.184 0.000 3.038 137 H HA 0.487 5.041 4.556 -0.005 0.000 0.362 137 H C -1.054 174.395 175.328 0.202 0.000 1.167 137 H CA -0.880 55.286 56.048 0.196 0.000 1.197 137 H CB 0.837 30.747 29.762 0.247 0.000 1.840 137 H HN 0.225 nan 8.280 nan 0.000 0.540 138 I N 3.726 124.553 120.570 0.428 0.000 2.315 138 I HA 0.073 4.240 4.170 -0.005 0.000 0.291 138 I C -0.657 175.700 176.117 0.400 0.000 1.006 138 I CA -0.525 60.982 61.300 0.345 0.000 1.265 138 I CB 1.077 39.194 38.000 0.194 0.000 1.387 138 I HN 0.615 nan 8.210 nan 0.000 0.475 139 Y N 7.215 127.660 120.300 0.243 0.000 2.907 139 Y HA 0.275 4.822 4.550 -0.005 0.000 0.332 139 Y C 1.038 176.994 175.900 0.093 0.000 1.211 139 Y CA -0.729 57.453 58.100 0.137 0.000 1.387 139 Y CB 0.558 39.112 38.460 0.156 0.000 1.396 139 Y HN 0.643 nan 8.280 nan 0.000 0.519 140 L N 4.307 125.646 121.223 0.193 0.000 2.013 140 L HA -0.187 4.151 4.340 -0.005 0.000 0.212 140 L C -0.679 176.154 176.870 -0.062 0.000 1.073 140 L CA 1.298 56.172 54.840 0.057 0.000 0.753 140 L CB -1.745 40.349 42.059 0.059 0.000 0.890 140 L HN 0.455 nan 8.230 nan 0.000 0.432 141 P HA -0.138 nan 4.420 nan 0.000 0.216 141 P C 1.565 178.589 177.300 -0.459 0.000 1.150 141 P CA 1.719 64.693 63.100 -0.210 0.000 0.837 141 P CB -0.208 31.428 31.700 -0.106 0.000 0.786 142 G N -0.119 108.068 108.800 -1.022 0.000 2.402 142 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.216 142 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.216 142 G C 1.487 176.187 174.900 -0.333 0.000 1.162 142 G CA 0.398 44.910 45.100 -0.980 0.000 0.777 142 G HN 0.224 nan 8.290 nan 0.000 0.539 143 L N 0.672 121.780 121.223 -0.193 0.000 2.191 143 L HA 0.017 4.355 4.340 -0.005 0.000 0.212 143 L C 2.656 179.486 176.870 -0.066 0.000 1.103 143 L CA 0.887 55.688 54.840 -0.064 0.000 0.769 143 L CB -0.258 41.796 42.059 -0.009 0.000 0.908 143 L HN 0.336 nan 8.230 nan 0.000 0.438 144 G N -1.414 107.327 108.800 -0.098 0.000 3.371 144 G HA2 0.230 4.188 3.960 -0.005 0.000 0.248 144 G HA3 0.230 4.188 3.960 -0.005 0.000 0.248 144 G C 0.723 175.582 174.900 -0.069 0.000 1.161 144 G CA -0.312 44.748 45.100 -0.067 0.000 0.796 144 G HN 0.206 nan 8.290 nan 0.000 0.539 145 L N -0.428 120.745 121.223 -0.083 0.000 4.793 145 L HA -0.130 4.207 4.340 -0.005 0.000 0.404 145 L C 0.168 176.991 176.870 -0.079 0.000 1.022 145 L CA 0.249 55.050 54.840 -0.065 0.000 1.242 145 L CB -1.818 40.219 42.059 -0.037 0.000 2.049 145 L HN 0.339 nan 8.230 nan 0.000 0.637 146 N N 0.192 118.817 118.700 -0.125 0.000 2.458 146 N HA 0.152 4.890 4.740 -0.005 0.000 0.274 146 N C 0.290 175.696 175.510 -0.174 0.000 1.242 146 N CA -0.175 52.806 53.050 -0.115 0.000 0.904 146 N CB 0.160 38.598 38.487 -0.083 0.000 1.206 146 N HN 0.376 nan 8.380 nan 0.000 0.510 147 N N 1.608 120.191 118.700 -0.194 0.000 2.483 147 N HA 0.008 4.746 4.740 -0.005 0.000 0.264 147 N C 1.325 176.846 175.510 0.019 0.000 1.197 147 N CA -0.038 52.929 53.050 -0.138 0.000 0.927 147 N CB 1.081 39.538 38.487 -0.051 0.000 1.065 147 N HN 0.216 nan 8.380 nan 0.000 0.461 148 I N 3.816 124.475 120.570 0.148 0.000 2.399 148 I HA -0.272 3.896 4.170 -0.005 0.000 0.254 148 I C 1.466 177.567 176.117 -0.026 0.000 1.146 148 I CA 1.255 62.589 61.300 0.057 0.000 1.412 148 I CB 0.237 38.272 38.000 0.059 0.000 1.076 148 I HN 0.606 nan 8.210 nan 0.000 0.432 149 L N 0.092 121.296 121.223 -0.032 0.000 2.599 149 L HA 0.067 4.404 4.340 -0.005 0.000 0.230 149 L C 0.701 177.518 176.870 -0.089 0.000 1.141 149 L CA -0.385 54.386 54.840 -0.115 0.000 0.877 149 L CB -0.150 41.809 42.059 -0.167 0.000 1.009 149 L HN -0.081 nan 8.230 nan 0.000 0.447 150 V N 1.177 121.060 119.914 -0.052 0.000 2.720 150 V HA 0.331 4.448 4.120 -0.005 0.000 0.307 150 V C 0.891 176.954 176.094 -0.051 0.000 1.071 150 V CA 0.893 63.166 62.300 -0.045 0.000 1.199 150 V CB -0.124 31.679 31.823 -0.035 0.000 0.900 150 V HN 0.558 nan 8.190 nan 0.000 0.494 151 G N 5.903 114.675 108.800 -0.048 0.000 2.462 151 G HA2 0.001 3.958 3.960 -0.005 0.000 0.685 151 G HA3 0.001 3.958 3.960 -0.005 0.000 0.685 151 G C -3.001 171.867 174.900 -0.053 0.000 1.295 151 G CA -0.978 44.095 45.100 -0.045 0.000 0.941 151 G HN 0.687 nan 8.290 nan 0.000 0.554 152 P HA 0.192 nan 4.420 nan 0.000 0.261 152 P C 0.070 177.347 177.300 -0.038 0.000 1.173 152 P CA 0.045 63.123 63.100 -0.036 0.000 0.760 152 P CB 0.320 32.008 31.700 -0.019 0.000 0.783 153 N N 2.840 121.513 118.700 -0.045 0.000 2.497 153 N HA -0.010 4.728 4.740 -0.005 0.000 0.268 153 N C -0.248 175.290 175.510 0.046 0.000 1.171 153 N CA -0.027 53.013 53.050 -0.016 0.000 0.948 153 N CB 0.249 38.716 38.487 -0.033 0.000 1.069 153 N HN 0.150 nan 8.380 nan 0.000 0.460 154 Q N 2.807 122.678 119.800 0.118 0.000 2.452 154 Q HA 0.050 4.388 4.340 -0.005 0.000 0.230 154 Q C 0.403 176.518 176.000 0.192 0.000 1.180 154 Q CA -0.121 55.791 55.803 0.182 0.000 0.914 154 Q CB 0.685 29.615 28.738 0.320 0.000 1.408 154 Q HN 0.664 nan 8.270 nan 0.000 0.520 155 E N 1.457 121.700 120.200 0.072 0.000 2.209 155 E HA -0.189 4.159 4.350 -0.005 0.000 0.196 155 E C 1.379 177.948 176.600 -0.052 0.000 0.993 155 E CA 1.194 57.603 56.400 0.015 0.000 0.819 155 E CB 0.078 29.770 29.700 -0.014 0.000 0.745 155 E HN 0.603 nan 8.360 nan 0.000 0.477 156 A N -0.146 122.598 122.820 -0.127 0.000 2.070 156 A HA -0.110 4.207 4.320 -0.005 0.000 0.220 156 A C 1.669 178.971 177.584 -0.470 0.000 1.159 156 A CA 0.957 52.793 52.037 -0.335 0.000 0.656 156 A CB -0.385 18.319 19.000 -0.494 0.000 0.800 156 A HN 0.143 nan 8.150 nan 0.000 0.453 157 F N -1.448 118.491 119.950 -0.018 0.000 2.559 157 F HA 0.433 4.957 4.527 -0.004 0.000 0.286 157 F C 1.397 177.049 175.800 -0.247 0.000 1.108 157 F CA 0.596 58.567 58.000 -0.048 0.000 1.436 157 F CB 0.177 39.219 39.000 0.071 0.000 1.130 157 F HN 0.329 nan 8.300 nan 0.000 0.584 158 G N -1.183 107.491 108.800 -0.211 0.000 2.495 158 G HA2 0.361 4.318 3.960 -0.005 0.000 0.294 158 G HA3 0.361 4.318 3.960 -0.005 0.000 0.294 158 G C -1.241 173.473 174.900 -0.309 0.000 1.397 158 G CA -0.583 44.118 45.100 -0.665 0.000 0.790 158 G HN -0.150 nan 8.290 nan 0.000 0.486 159 T N -1.239 113.187 114.554 -0.213 0.000 2.754 159 T HA 0.331 4.679 4.350 -0.005 0.000 0.286 159 T C 1.824 176.577 174.700 0.089 0.000 0.997 159 T CA 0.143 62.239 62.100 -0.008 0.000 0.982 159 T CB 1.059 69.942 68.868 0.025 0.000 1.027 159 T HN 0.663 nan 8.240 nan 0.000 0.529 160 R N 0.606 121.074 120.500 -0.053 0.000 2.062 160 R HA 0.097 4.434 4.340 -0.005 0.000 0.229 160 R C -0.050 175.979 176.300 -0.452 0.000 1.128 160 R CA 1.636 57.533 56.100 -0.338 0.000 0.960 160 R CB -0.280 29.634 30.300 -0.643 0.000 0.855 160 R HN 0.534 nan 8.270 nan 0.000 0.432 161 F N 2.403 122.407 119.950 0.089 0.000 2.366 161 F HA 0.443 4.967 4.527 -0.005 0.000 0.357 161 F C -2.028 173.822 175.800 0.083 0.000 1.107 161 F CA -2.956 55.090 58.000 0.076 0.000 1.208 161 F CB 1.005 40.036 39.000 0.051 0.000 1.464 161 F HN -0.008 nan 8.300 nan 0.000 0.501 162 P HA 0.352 nan 4.420 nan 0.000 0.275 162 P C -0.467 176.920 177.300 0.144 0.000 1.227 162 P CA -0.299 62.910 63.100 0.181 0.000 0.781 162 P CB 1.141 32.967 31.700 0.209 0.000 0.906 163 A N 2.716 125.594 122.820 0.097 0.000 2.316 163 A HA 0.444 4.761 4.320 -0.005 0.000 0.284 163 A C 0.363 177.970 177.584 0.039 0.000 1.115 163 A CA -0.576 51.501 52.037 0.066 0.000 0.812 163 A CB 0.074 19.101 19.000 0.046 0.000 1.064 163 A HN 0.611 nan 8.150 nan 0.000 0.489 164 L N 2.169 123.405 121.223 0.022 0.000 3.062 164 L HA 0.150 4.487 4.340 -0.005 0.000 0.255 164 L C 0.755 177.601 176.870 -0.040 0.000 1.274 164 L CA -0.107 54.718 54.840 -0.025 0.000 1.047 164 L CB 0.084 42.119 42.059 -0.040 0.000 1.402 164 L HN 0.775 nan 8.230 nan 0.000 0.550 165 S N -1.284 114.407 115.700 -0.014 0.000 2.528 165 S HA 0.155 4.623 4.470 -0.005 0.000 0.277 165 S C 0.867 175.457 174.600 -0.016 0.000 1.297 165 S CA -0.345 57.851 58.200 -0.007 0.000 1.052 165 S CB 0.994 64.197 63.200 0.006 0.000 0.917 165 S HN 0.503 nan 8.310 nan 0.000 0.492 166 N N 0.978 119.677 118.700 -0.003 0.000 2.735 166 N HA -0.233 4.505 4.740 -0.005 0.000 0.248 166 N C 0.900 176.381 175.510 -0.048 0.000 1.083 166 N CA 0.950 54.001 53.050 0.002 0.000 0.703 166 N CB -1.369 37.121 38.487 0.006 0.000 1.005 166 N HN 0.897 nan 8.380 nan 0.000 0.550 167 A N -0.894 121.856 122.820 -0.116 0.000 1.902 167 A HA -0.083 4.235 4.320 -0.005 0.000 0.217 167 A C 0.645 177.953 177.584 -0.461 0.000 1.181 167 A CA 1.331 53.180 52.037 -0.313 0.000 0.623 167 A CB -0.330 18.391 19.000 -0.466 0.000 0.818 167 A HN 0.461 nan 8.150 nan 0.000 0.443 168 Y N 1.274 121.567 120.300 -0.012 0.000 2.802 168 Y HA 0.201 4.749 4.550 -0.004 0.000 0.330 168 Y C 0.260 176.179 175.900 0.032 0.000 1.193 168 Y CA -1.198 56.906 58.100 0.007 0.000 1.427 168 Y CB 0.017 38.477 38.460 -0.001 0.000 1.357 168 Y HN 0.286 nan 8.280 nan 0.000 0.501 169 D N 3.627 124.079 120.400 0.088 0.000 2.662 169 D HA -0.137 4.501 4.640 -0.005 0.000 0.233 169 D C 1.300 177.654 176.300 0.091 0.000 1.129 169 D CA 0.308 54.345 54.000 0.062 0.000 0.851 169 D CB 0.829 41.647 40.800 0.030 0.000 1.152 169 D HN 0.748 nan 8.370 nan 0.000 0.507 170 R N 3.181 123.722 120.500 0.070 0.000 2.189 170 R HA -0.116 4.222 4.340 -0.005 0.000 0.223 170 R C 0.727 177.056 176.300 0.048 0.000 1.092 170 R CA 0.814 56.956 56.100 0.071 0.000 0.989 170 R CB 0.074 30.408 30.300 0.057 0.000 0.876 170 R HN 0.297 nan 8.270 nan 0.000 0.457 171 D N 1.369 121.784 120.400 0.024 0.000 2.183 171 D HA -0.040 4.597 4.640 -0.005 0.000 0.203 171 D C 2.088 178.372 176.300 -0.026 0.000 0.969 171 D CA 0.890 54.890 54.000 -0.001 0.000 0.842 171 D CB -0.019 40.773 40.800 -0.012 0.000 0.957 171 D HN 0.255 nan 8.370 nan 0.000 0.484 172 L N 0.374 121.581 121.223 -0.027 0.000 2.141 172 L HA -0.079 4.258 4.340 -0.005 0.000 0.209 172 L C 2.524 179.340 176.870 -0.089 0.000 1.094 172 L CA 0.917 55.692 54.840 -0.109 0.000 0.763 172 L CB -0.170 41.842 42.059 -0.078 0.000 0.908 172 L HN -0.079 nan 8.230 nan 0.000 0.437 173 R N 0.045 120.596 120.500 0.084 0.000 2.073 173 R HA -0.148 4.190 4.340 -0.005 0.000 0.229 173 R C 2.346 178.707 176.300 0.102 0.000 1.120 173 R CA 1.078 57.286 56.100 0.180 0.000 0.967 173 R CB -0.209 30.210 30.300 0.199 0.000 0.862 173 R HN 0.223 nan 8.270 nan 0.000 0.436 174 K N 0.894 121.326 120.400 0.053 0.000 2.026 174 K HA -0.180 4.137 4.320 -0.005 0.000 0.208 174 K C 2.050 178.655 176.600 0.008 0.000 1.048 174 K CA 1.225 57.533 56.287 0.034 0.000 0.929 174 K CB -0.123 32.388 32.500 0.018 0.000 0.713 174 K HN 0.022 nan 8.250 nan 0.000 0.439 175 L N 1.247 122.446 121.223 -0.041 0.000 2.012 175 L HA -0.128 4.209 4.340 -0.005 0.000 0.210 175 L C 2.279 179.112 176.870 -0.062 0.000 1.073 175 L CA 2.220 57.016 54.840 -0.074 0.000 0.748 175 L CB -0.918 41.057 42.059 -0.140 0.000 0.891 175 L HN 0.247 nan 8.230 nan 0.000 0.431 176 A N -1.251 121.493 122.820 -0.127 0.000 1.940 176 A HA -0.169 4.148 4.320 -0.005 0.000 0.219 176 A C 2.280 180.070 177.584 0.343 0.000 1.176 176 A CA 2.090 54.110 52.037 -0.028 0.000 0.631 176 A CB -1.122 17.723 19.000 -0.259 0.000 0.814 176 A HN 0.339 nan 8.150 nan 0.000 0.446 177 V N -0.428 119.615 119.914 0.215 0.000 2.358 177 V HA -0.300 3.817 4.120 -0.005 0.000 0.246 177 V C 2.629 178.745 176.094 0.035 0.000 1.047 177 V CA 2.257 64.649 62.300 0.152 0.000 1.035 177 V CB -0.836 31.051 31.823 0.107 0.000 0.658 177 V HN 0.644 nan 8.190 nan 0.000 0.452 178 Q N -0.631 119.184 119.800 0.024 0.000 2.124 178 Q HA -0.152 4.186 4.340 -0.005 0.000 0.202 178 Q C 2.315 178.294 176.000 -0.035 0.000 0.977 178 Q CA 1.711 57.504 55.803 -0.016 0.000 0.850 178 Q CB -0.211 28.520 28.738 -0.012 0.000 0.901 178 Q HN 0.543 nan 8.270 nan 0.000 0.429 179 V N 0.662 120.589 119.914 0.023 0.000 2.307 179 V HA -0.275 3.843 4.120 -0.005 0.000 0.245 179 V C 2.224 178.227 176.094 -0.151 0.000 1.045 179 V CA 1.765 64.088 62.300 0.038 0.000 1.024 179 V CB -0.992 30.937 31.823 0.177 0.000 0.651 179 V HN 0.410 nan 8.190 nan 0.000 0.449 180 A N -0.241 122.392 122.820 -0.313 0.000 1.883 180 A HA -0.283 4.034 4.320 -0.005 0.000 0.217 180 A C 2.162 179.219 177.584 -0.878 0.000 1.186 180 A CA 2.195 53.494 52.037 -1.231 0.000 0.624 180 A CB -0.570 17.734 19.000 -1.160 0.000 0.822 180 A HN 0.530 nan 8.150 nan 0.000 0.444 181 E N 0.140 120.089 120.200 -0.417 0.000 2.038 181 E HA -0.199 4.149 4.350 -0.005 0.000 0.195 181 E C 1.901 178.380 176.600 -0.201 0.000 1.000 181 E CA 1.891 58.136 56.400 -0.258 0.000 0.803 181 E CB -0.283 29.332 29.700 -0.142 0.000 0.750 181 E HN 0.746 nan 8.360 nan 0.000 0.448 182 E N -0.604 119.503 120.200 -0.155 0.000 2.338 182 E HA -0.107 4.240 4.350 -0.005 0.000 0.197 182 E C 0.757 177.316 176.600 -0.068 0.000 1.007 182 E CA 0.907 57.256 56.400 -0.084 0.000 0.849 182 E CB -0.075 29.598 29.700 -0.046 0.000 0.774 182 E HN 0.240 nan 8.360 nan 0.000 0.506 183 N N -0.905 117.720 118.700 -0.125 0.000 2.238 183 N HA 0.140 4.877 4.740 -0.005 0.000 0.222 183 N C 0.277 175.828 175.510 0.069 0.000 1.133 183 N CA 0.409 53.464 53.050 0.010 0.000 0.854 183 N CB 1.603 40.185 38.487 0.158 0.000 1.041 183 N HN 0.161 nan 8.380 nan 0.000 0.510 184 G N 0.979 109.749 108.800 -0.051 0.000 2.143 184 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.248 184 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.248 184 G C 0.190 175.138 174.900 0.079 0.000 0.991 184 G CA 0.539 45.649 45.100 0.016 0.000 0.689 184 G HN 0.493 nan 8.290 nan 0.000 0.522 185 F N -1.539 118.363 119.950 -0.081 0.000 2.810 185 F HA 0.597 5.121 4.527 -0.005 0.000 0.353 185 F C 1.326 177.052 175.800 -0.124 0.000 1.227 185 F CA -0.228 57.717 58.000 -0.092 0.000 1.210 185 F CB -0.098 38.853 39.000 -0.081 0.000 1.039 185 F HN 0.074 nan 8.300 nan 0.000 0.509 186 G N 1.913 110.544 108.800 -0.281 0.000 2.462 186 G HA2 -0.329 3.629 3.960 -0.005 0.000 0.220 186 G HA3 -0.329 3.629 3.960 -0.005 0.000 0.220 186 G C 1.480 176.302 174.900 -0.130 0.000 1.121 186 G CA 1.096 46.050 45.100 -0.245 0.000 0.758 186 G HN 0.557 nan 8.290 nan 0.000 0.559 187 N N 0.790 119.448 118.700 -0.070 0.000 2.512 187 N HA -0.009 4.728 4.740 -0.005 0.000 0.183 187 N C 1.787 177.270 175.510 -0.044 0.000 1.073 187 N CA 0.453 53.466 53.050 -0.062 0.000 0.911 187 N CB -0.268 38.206 38.487 -0.023 0.000 0.964 187 N HN 0.386 nan 8.380 nan 0.000 0.447 188 L N 0.346 121.588 121.223 0.031 0.000 2.567 188 L HA 0.238 4.575 4.340 -0.005 0.000 0.225 188 L C 0.129 177.094 176.870 0.158 0.000 1.119 188 L CA -0.048 54.842 54.840 0.083 0.000 0.871 188 L CB 0.390 42.508 42.059 0.098 0.000 1.036 188 L HN -0.093 nan 8.230 nan 0.000 0.459 189 V N 0.496 120.437 119.914 0.046 0.000 2.370 189 V HA 0.307 4.424 4.120 -0.005 0.000 0.279 189 V C -0.099 175.964 176.094 -0.051 0.000 1.029 189 V CA -0.568 61.813 62.300 0.135 0.000 0.870 189 V CB 0.983 32.843 31.823 0.061 0.000 0.984 189 V HN 0.168 nan 8.190 nan 0.000 0.451 190 H N 3.394 122.576 119.070 0.188 0.000 2.812 190 H HA 0.628 5.181 4.556 -0.004 0.000 0.355 190 H C -1.052 174.371 175.328 0.159 0.000 1.207 190 H CA -0.909 55.223 56.048 0.139 0.000 1.217 190 H CB 2.440 32.266 29.762 0.107 0.000 1.874 190 H HN 0.541 nan 8.280 nan 0.000 0.581 191 Q N 0.121 120.070 119.800 0.249 0.000 2.347 191 Q HA 0.573 4.910 4.340 -0.005 0.000 0.271 191 Q C -0.584 175.492 176.000 0.125 0.000 1.064 191 Q CA -0.924 54.980 55.803 0.169 0.000 0.800 191 Q CB 3.316 32.133 28.738 0.133 0.000 1.304 191 Q HN 0.893 nan 8.270 nan 0.000 0.438 192 G N 0.118 108.965 108.800 0.078 0.000 2.634 192 G HA2 0.486 4.444 3.960 -0.005 0.000 0.309 192 G HA3 0.486 4.444 3.960 -0.005 0.000 0.309 192 G C -1.586 173.327 174.900 0.022 0.000 1.299 192 G CA -0.478 44.655 45.100 0.055 0.000 0.798 192 G HN 0.336 nan 8.290 nan 0.000 0.490 193 V N 0.619 120.558 119.914 0.042 0.000 2.394 193 V HA 0.470 4.587 4.120 -0.005 0.000 0.282 193 V C -0.908 175.252 176.094 0.110 0.000 1.031 193 V CA -0.555 61.782 62.300 0.061 0.000 0.881 193 V CB 1.120 32.981 31.823 0.063 0.000 0.982 193 V HN 0.651 nan 8.190 nan 0.000 0.451 194 Y N 4.867 125.167 120.300 -0.000 0.000 2.328 194 Y HA 0.662 5.210 4.550 -0.004 0.000 0.337 194 Y C -0.336 175.608 175.900 0.073 0.000 1.008 194 Y CA -0.599 57.513 58.100 0.021 0.000 1.129 194 Y CB 1.759 40.212 38.460 -0.013 0.000 1.185 194 Y HN 0.459 nan 8.280 nan 0.000 0.476 195 V N 8.789 128.572 119.914 -0.218 0.000 2.435 195 V HA 0.429 4.546 4.120 -0.005 0.000 0.290 195 V C -0.634 175.305 176.094 -0.259 0.000 1.030 195 V CA -0.892 61.352 62.300 -0.093 0.000 0.881 195 V CB 1.415 33.215 31.823 -0.040 0.000 0.983 195 V HN 0.962 nan 8.190 nan 0.000 0.445 196 M N 6.302 125.922 119.600 0.034 0.000 2.144 196 M HA 0.445 4.923 4.480 -0.005 0.000 0.356 196 M C -0.474 175.873 176.300 0.078 0.000 1.217 196 M CA -0.266 55.093 55.300 0.098 0.000 1.087 196 M CB 0.730 33.502 32.600 0.287 0.000 1.609 196 M HN 0.836 nan 8.290 nan 0.000 0.467 197 N N 3.452 122.177 118.700 0.042 0.000 2.426 197 N HA 0.357 5.094 4.740 -0.005 0.000 0.275 197 N C 0.891 176.455 175.510 0.091 0.000 1.019 197 N CA 0.060 53.138 53.050 0.046 0.000 0.941 197 N CB 1.616 40.108 38.487 0.008 0.000 1.123 197 N HN 0.794 nan 8.380 nan 0.000 0.486 198 G N 2.320 111.174 108.800 0.090 0.000 2.475 198 G HA2 0.114 4.071 3.960 -0.005 0.000 0.220 198 G HA3 0.114 4.071 3.960 -0.005 0.000 0.220 198 G C 0.821 175.807 174.900 0.142 0.000 1.125 198 G CA 0.676 45.848 45.100 0.120 0.000 0.755 198 G HN 1.171 nan 8.290 nan 0.000 0.565 199 G N -0.251 108.580 108.800 0.052 0.000 2.750 199 G HA2 -0.070 3.887 3.960 -0.005 0.000 0.228 199 G HA3 -0.070 3.887 3.960 -0.005 0.000 0.228 199 G C -1.150 173.721 174.900 -0.048 0.000 1.367 199 G CA 0.107 45.178 45.100 -0.048 0.000 0.871 199 G HN 0.397 nan 8.290 nan 0.000 0.560 200 P HA 0.292 nan 4.420 nan 0.000 0.267 200 P C 0.620 177.656 177.300 -0.441 0.000 1.289 200 P CA 0.041 62.873 63.100 -0.447 0.000 0.866 200 P CB 0.054 31.434 31.700 -0.534 0.000 1.309 201 C N 0.797 119.937 119.300 -0.266 0.000 2.662 201 C HA 0.131 4.588 4.460 -0.005 0.000 0.420 201 C C 1.162 176.016 174.990 -0.228 0.000 1.314 201 C CA -0.295 58.591 59.018 -0.220 0.000 1.963 201 C CB -1.341 26.343 27.740 -0.094 0.000 2.686 201 C HN 0.234 nan 8.230 nan 0.000 0.609 202 Y N 0.734 120.984 120.300 -0.083 0.000 2.335 202 Y HA 0.164 4.712 4.550 -0.004 0.000 0.348 202 Y C 1.032 176.902 175.900 -0.050 0.000 1.280 202 Y CA 0.037 58.097 58.100 -0.065 0.000 1.504 202 Y CB 0.450 38.879 38.460 -0.052 0.000 1.366 202 Y HN 0.588 nan 8.280 nan 0.000 0.621 203 E N 0.221 120.505 120.200 0.141 0.000 2.354 203 E HA 0.144 4.492 4.350 -0.005 0.000 0.269 203 E C -0.034 176.593 176.600 0.045 0.000 1.036 203 E CA -0.414 56.021 56.400 0.058 0.000 0.876 203 E CB 0.373 30.092 29.700 0.032 0.000 1.009 203 E HN 0.506 nan 8.360 nan 0.000 0.416 204 T N -0.112 114.456 114.554 0.024 0.000 2.748 204 T HA 0.119 4.467 4.350 -0.005 0.000 0.304 204 T C -1.751 172.951 174.700 0.005 0.000 1.041 204 T CA -1.386 60.722 62.100 0.014 0.000 1.033 204 T CB 0.668 69.540 68.868 0.007 0.000 0.995 204 T HN 0.144 nan 8.240 nan 0.000 0.536 205 P HA 0.051 nan 4.420 nan 0.000 0.217 205 P C 1.661 178.958 177.300 -0.005 0.000 1.151 205 P CA 1.325 64.421 63.100 -0.007 0.000 0.828 205 P CB -0.314 31.380 31.700 -0.009 0.000 0.788 206 A N 0.008 122.827 122.820 -0.003 0.000 1.933 206 A HA -0.223 4.094 4.320 -0.005 0.000 0.218 206 A C 2.114 179.697 177.584 -0.001 0.000 1.175 206 A CA 1.628 53.664 52.037 -0.002 0.000 0.628 206 A CB -1.178 17.821 19.000 -0.001 0.000 0.814 206 A HN 0.171 nan 8.150 nan 0.000 0.444 207 E N -0.838 119.362 120.200 -0.000 0.000 2.077 207 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 207 E C 2.062 178.660 176.600 -0.003 0.000 0.989 207 E CA 1.308 57.708 56.400 0.000 0.000 0.800 207 E CB -0.367 29.335 29.700 0.003 0.000 0.746 207 E HN 0.675 nan 8.360 nan 0.000 0.452 208 C N 0.439 119.736 119.300 -0.004 0.000 2.429 208 C HA -0.117 4.341 4.460 -0.005 0.000 0.277 208 C C 2.863 177.847 174.990 -0.010 0.000 1.262 208 C CA 1.172 60.184 59.018 -0.010 0.000 1.733 208 C CB -0.940 26.792 27.740 -0.013 0.000 2.010 208 C HN 0.517 nan 8.230 nan 0.000 0.483 209 T N 1.022 115.572 114.554 -0.008 0.000 2.684 209 T HA -0.267 4.080 4.350 -0.005 0.000 0.267 209 T C 1.812 176.511 174.700 -0.003 0.000 1.036 209 T CA 1.897 63.993 62.100 -0.006 0.000 1.148 209 T CB -0.396 68.469 68.868 -0.005 0.000 0.863 209 T HN 0.637 nan 8.240 nan 0.000 0.436 210 M N 0.614 120.213 119.600 -0.001 0.000 2.117 210 M HA -0.067 4.410 4.480 -0.005 0.000 0.262 210 M C 1.963 178.265 176.300 0.002 0.000 1.065 210 M CA 1.709 57.010 55.300 0.002 0.000 1.114 210 M CB -0.327 32.275 32.600 0.003 0.000 1.361 210 M HN 0.221 nan 8.290 nan 0.000 0.408 211 L N 0.148 121.371 121.223 -0.001 0.000 2.056 211 L HA -0.198 4.140 4.340 -0.005 0.000 0.207 211 L C 2.519 179.388 176.870 -0.002 0.000 1.078 211 L CA 0.539 55.378 54.840 -0.002 0.000 0.749 211 L CB -0.886 41.164 42.059 -0.014 0.000 0.901 211 L HN 0.381 nan 8.230 nan 0.000 0.433 212 L N 0.436 121.656 121.223 -0.006 0.000 2.012 212 L HA -0.212 4.125 4.340 -0.005 0.000 0.210 212 L C 2.214 179.086 176.870 0.003 0.000 1.073 212 L CA 1.853 56.691 54.840 -0.004 0.000 0.748 212 L CB -0.818 41.236 42.059 -0.008 0.000 0.891 212 L HN 0.250 nan 8.230 nan 0.000 0.431 213 N N -0.724 117.979 118.700 0.004 0.000 2.381 213 N HA -0.124 4.613 4.740 -0.005 0.000 0.182 213 N C 1.672 177.190 175.510 0.012 0.000 1.025 213 N CA 1.369 54.423 53.050 0.007 0.000 0.888 213 N CB -0.284 38.206 38.487 0.006 0.000 0.965 213 N HN 0.463 nan 8.380 nan 0.000 0.438 214 M N -0.858 118.750 119.600 0.014 0.000 2.659 214 M HA 0.091 4.568 4.480 -0.005 0.000 0.243 214 M C 0.842 177.157 176.300 0.025 0.000 1.111 214 M CA 0.572 55.885 55.300 0.021 0.000 1.070 214 M CB 0.245 32.860 32.600 0.025 0.000 1.525 214 M HN 0.233 nan 8.290 nan 0.000 0.517 215 G N -0.076 108.737 108.800 0.022 0.000 2.148 215 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.203 215 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.203 215 G C -0.140 174.776 174.900 0.027 0.000 0.993 215 G CA -0.607 44.509 45.100 0.026 0.000 0.661 215 G HN 0.451 nan 8.290 nan 0.000 0.518 216 C N 0.836 120.147 119.300 0.019 0.000 2.401 216 C HA 0.628 5.085 4.460 -0.005 0.000 0.365 216 C C 1.288 176.279 174.990 0.002 0.000 1.250 216 C CA -0.298 58.728 59.018 0.013 0.000 2.131 216 C CB 1.228 28.966 27.740 -0.003 0.000 2.445 216 C HN 0.455 nan 8.230 nan 0.000 0.550 217 D N 0.213 120.616 120.400 0.005 0.000 2.394 217 D HA 0.094 4.731 4.640 -0.005 0.000 0.226 217 D C 0.381 176.669 176.300 -0.019 0.000 0.990 217 D CA 1.115 55.114 54.000 -0.003 0.000 0.902 217 D CB 0.582 41.392 40.800 0.016 0.000 1.038 217 D HN 0.539 nan 8.370 nan 0.000 0.499 218 V N -1.269 118.630 119.914 -0.024 0.000 3.007 218 V HA 0.708 4.825 4.120 -0.005 0.000 0.311 218 V C -0.654 175.313 176.094 -0.211 0.000 1.120 218 V CA -1.022 61.244 62.300 -0.056 0.000 0.980 218 V CB 2.611 34.457 31.823 0.039 0.000 1.033 218 V HN -0.171 nan 8.190 nan 0.000 0.429 219 V N 1.927 121.704 119.914 -0.228 0.000 2.656 219 V HA 1.039 5.157 4.120 -0.005 0.000 0.307 219 V C 0.191 176.099 176.094 -0.310 0.000 1.051 219 V CA 0.810 62.901 62.300 -0.348 0.000 0.893 219 V CB 1.422 33.150 31.823 -0.159 0.000 0.999 219 V HN 1.718 nan 8.190 nan 0.000 0.426 220 G N 4.446 112.972 108.800 -0.457 0.000 2.721 220 G HA2 0.529 4.486 3.960 -0.005 0.000 0.296 220 G HA3 0.529 4.486 3.960 -0.005 0.000 0.296 220 G C -0.649 174.312 174.900 0.101 0.000 1.383 220 G CA -0.617 44.466 45.100 -0.029 0.000 0.788 220 G HN 0.690 nan 8.290 nan 0.000 0.500 221 M N 0.976 120.728 119.600 0.253 0.000 2.496 221 M HA 0.298 4.776 4.480 -0.005 0.000 0.330 221 M C 0.591 177.120 176.300 0.381 0.000 1.133 221 M CA -0.241 55.233 55.300 0.290 0.000 0.964 221 M CB 0.788 33.560 32.600 0.287 0.000 1.401 221 M HN 0.562 nan 8.290 nan 0.000 0.520 222 S N -2.307 113.630 115.700 0.396 0.000 2.998 222 S HA 0.697 5.165 4.470 -0.005 0.000 0.321 222 S C 0.562 175.234 174.600 0.119 0.000 1.171 222 S CA 0.284 58.656 58.200 0.286 0.000 0.882 222 S CB 1.917 65.324 63.200 0.344 0.000 1.301 222 S HN 0.227 nan 8.310 nan 0.000 0.629 223 T N 0.996 115.534 114.554 -0.027 0.000 13.029 223 T HA -0.237 4.110 4.350 -0.005 0.000 0.417 223 T C 1.298 175.856 174.700 -0.238 0.000 1.457 223 T CA 1.530 63.528 62.100 -0.170 0.000 2.388 223 T CB -2.226 66.438 68.868 -0.340 0.000 2.799 223 T HN 0.701 nan 8.240 nan 0.000 0.661 224 I N 2.393 122.769 120.570 -0.323 0.000 2.194 224 I HA -0.147 4.020 4.170 -0.005 0.000 0.246 224 I C -0.699 175.096 176.117 -0.538 0.000 1.093 224 I CA 2.152 63.099 61.300 -0.588 0.000 1.355 224 I CB -1.313 36.136 38.000 -0.918 0.000 1.046 224 I HN 0.367 nan 8.210 nan 0.000 0.413 225 P HA -0.163 nan 4.420 nan 0.000 0.216 225 P C 1.292 178.493 177.300 -0.164 0.000 1.150 225 P CA 1.445 64.416 63.100 -0.214 0.000 0.837 225 P CB 0.014 31.685 31.700 -0.048 0.000 0.786 226 E N -0.871 119.239 120.200 -0.151 0.000 2.106 226 E HA -0.092 4.255 4.350 -0.005 0.000 0.192 226 E C 1.931 178.463 176.600 -0.114 0.000 0.984 226 E CA 0.802 57.129 56.400 -0.121 0.000 0.806 226 E CB -0.596 29.041 29.700 -0.106 0.000 0.750 226 E HN 0.015 nan 8.360 nan 0.000 0.458 227 V N 0.525 120.359 119.914 -0.133 0.000 2.427 227 V HA -0.203 3.915 4.120 -0.005 0.000 0.248 227 V C 2.190 178.226 176.094 -0.097 0.000 1.051 227 V CA 1.122 63.351 62.300 -0.118 0.000 1.048 227 V CB -0.179 31.585 31.823 -0.098 0.000 0.666 227 V HN 0.148 nan 8.190 nan 0.000 0.456 228 V N -0.189 119.665 119.914 -0.100 0.000 2.343 228 V HA -0.213 3.904 4.120 -0.005 0.000 0.247 228 V C 2.303 178.388 176.094 -0.015 0.000 1.051 228 V CA 1.644 63.920 62.300 -0.039 0.000 1.036 228 V CB -0.429 31.367 31.823 -0.044 0.000 0.654 228 V HN 0.381 nan 8.190 nan 0.000 0.451 229 I N 0.471 121.008 120.570 -0.055 0.000 2.315 229 I HA -0.166 4.001 4.170 -0.005 0.000 0.248 229 I C 2.644 178.763 176.117 0.003 0.000 1.117 229 I CA 1.806 63.078 61.300 -0.047 0.000 1.404 229 I CB -1.610 36.323 38.000 -0.112 0.000 1.071 229 I HN 0.296 nan 8.210 nan 0.000 0.419 230 A N 0.829 123.632 122.820 -0.028 0.000 1.873 230 A HA -0.174 4.143 4.320 -0.005 0.000 0.215 230 A C 2.357 179.937 177.584 -0.006 0.000 1.186 230 A CA 1.172 53.195 52.037 -0.023 0.000 0.616 230 A CB -0.382 18.589 19.000 -0.049 0.000 0.823 230 A HN 0.212 nan 8.150 nan 0.000 0.442 231 R N -0.663 119.827 120.500 -0.016 0.000 2.092 231 R HA -0.114 4.223 4.340 -0.005 0.000 0.231 231 R C 2.099 178.426 176.300 0.045 0.000 1.119 231 R CA 1.456 57.549 56.100 -0.012 0.000 0.970 231 R CB -1.262 29.013 30.300 -0.042 0.000 0.864 231 R HN 0.857 nan 8.270 nan 0.000 0.440 232 H N 0.494 119.554 119.070 -0.017 0.000 2.387 232 H HA -0.119 4.435 4.556 -0.004 0.000 0.299 232 H C 1.142 176.491 175.328 0.035 0.000 1.099 232 H CA 1.877 57.931 56.048 0.009 0.000 1.315 232 H CB 0.270 30.034 29.762 0.003 0.000 1.380 232 H HN 0.327 nan 8.280 nan 0.000 0.513 233 C N -0.577 118.745 119.300 0.037 0.000 2.688 233 C HA 0.584 5.041 4.460 -0.005 0.000 0.297 233 C C 1.589 176.589 174.990 0.016 0.000 1.308 233 C CA 0.186 59.221 59.018 0.028 0.000 1.726 233 C CB -0.670 27.171 27.740 0.169 0.000 1.982 233 C HN 0.725 nan 8.230 nan 0.000 0.604 234 G N 1.521 110.317 108.800 -0.007 0.000 2.143 234 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.248 234 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.248 234 G C -0.148 174.749 174.900 -0.004 0.000 0.991 234 G CA 0.325 45.418 45.100 -0.011 0.000 0.689 234 G HN 0.742 nan 8.290 nan 0.000 0.522 235 I N 0.707 121.276 120.570 -0.001 0.000 2.529 235 I HA 0.188 4.356 4.170 -0.005 0.000 0.284 235 I C 1.061 177.164 176.117 -0.023 0.000 1.082 235 I CA -0.249 61.047 61.300 -0.006 0.000 1.406 235 I CB 0.865 38.864 38.000 -0.002 0.000 1.405 235 I HN 0.185 nan 8.210 nan 0.000 0.548 236 Q N 4.101 123.888 119.800 -0.022 0.000 2.306 236 Q HA 0.502 4.840 4.340 -0.005 0.000 0.241 236 Q C -1.041 174.944 176.000 -0.025 0.000 0.948 236 Q CA -0.489 55.297 55.803 -0.028 0.000 0.886 236 Q CB 2.205 30.930 28.738 -0.022 0.000 1.227 236 Q HN 0.406 nan 8.270 nan 0.000 0.457 237 V N 2.620 122.517 119.914 -0.027 0.000 2.588 237 V HA 0.476 4.593 4.120 -0.005 0.000 0.304 237 V C -1.215 174.941 176.094 0.104 0.000 1.042 237 V CA -0.742 61.552 62.300 -0.010 0.000 0.877 237 V CB 1.519 33.267 31.823 -0.124 0.000 0.996 237 V HN 0.653 nan 8.190 nan 0.000 0.425 238 F N 3.841 123.755 119.950 -0.060 0.000 2.529 238 F HA 0.870 5.395 4.527 -0.004 0.000 0.320 238 F C -0.129 175.649 175.800 -0.036 0.000 1.118 238 F CA -0.350 57.611 58.000 -0.066 0.000 0.915 238 F CB 1.637 40.501 39.000 -0.227 0.000 1.161 238 F HN 0.622 nan 8.300 nan 0.000 0.445 239 A N 5.094 127.480 122.820 -0.723 0.000 2.455 239 A HA 0.796 5.113 4.320 -0.005 0.000 0.300 239 A C -2.087 175.105 177.584 -0.654 0.000 1.040 239 A CA -0.653 51.088 52.037 -0.494 0.000 0.697 239 A CB 1.641 20.572 19.000 -0.115 0.000 1.265 239 A HN 0.675 nan 8.150 nan 0.000 0.407 240 V N 1.066 120.755 119.914 -0.375 0.000 2.760 240 V HA 0.592 4.709 4.120 -0.005 0.000 0.309 240 V C 0.088 176.221 176.094 0.066 0.000 1.077 240 V CA -0.640 61.579 62.300 -0.135 0.000 0.910 240 V CB 2.055 33.878 31.823 0.001 0.000 1.008 240 V HN 0.860 nan 8.190 nan 0.000 0.424 241 S N 4.086 119.876 115.700 0.149 0.000 2.508 241 S HA 0.589 5.056 4.470 -0.005 0.000 0.284 241 S C -0.430 174.349 174.600 0.299 0.000 1.192 241 S CA -0.452 57.877 58.200 0.214 0.000 1.070 241 S CB 1.262 64.607 63.200 0.242 0.000 1.004 241 S HN 0.644 nan 8.310 nan 0.000 0.493 242 L N 4.391 125.776 121.223 0.271 0.000 2.281 242 L HA 0.386 4.723 4.340 -0.005 0.000 0.285 242 L C -0.704 176.237 176.870 0.118 0.000 1.074 242 L CA -0.591 54.389 54.840 0.233 0.000 0.817 242 L CB 0.877 43.057 42.059 0.201 0.000 1.168 242 L HN 0.383 nan 8.230 nan 0.000 0.434 243 V N 4.833 124.778 119.914 0.052 0.000 2.390 243 V HA -0.013 4.104 4.120 -0.005 0.000 0.260 243 V C 1.435 177.519 176.094 -0.017 0.000 1.043 243 V CA 0.571 62.876 62.300 0.008 0.000 1.047 243 V CB 0.490 32.292 31.823 -0.036 0.000 1.066 243 V HN 0.964 nan 8.190 nan 0.000 0.481 244 T N 0.930 115.485 114.554 0.003 0.000 3.040 244 T HA 0.199 4.546 4.350 -0.005 0.000 0.250 244 T C 0.401 175.076 174.700 -0.043 0.000 1.058 244 T CA 0.175 62.267 62.100 -0.014 0.000 0.988 244 T CB -0.220 68.657 68.868 0.014 0.000 0.993 244 T HN 0.763 nan 8.240 nan 0.000 0.519 245 N N -0.282 118.388 118.700 -0.050 0.000 2.961 245 N HA 0.450 5.187 4.740 -0.005 0.000 0.245 245 N C -1.842 173.625 175.510 -0.072 0.000 1.404 245 N CA -1.141 51.862 53.050 -0.079 0.000 0.880 245 N CB 0.673 39.083 38.487 -0.128 0.000 1.461 245 N HN -0.125 nan 8.380 nan 0.000 0.510 246 I N 1.393 121.917 120.570 -0.077 0.000 2.321 246 I HA 0.304 4.471 4.170 -0.005 0.000 0.291 246 I C 0.131 176.206 176.117 -0.070 0.000 0.998 246 I CA -0.473 60.787 61.300 -0.066 0.000 1.227 246 I CB 0.759 38.724 38.000 -0.059 0.000 1.368 246 I HN 0.624 nan 8.210 nan 0.000 0.466 247 S N 5.209 120.874 115.700 -0.059 0.000 2.560 247 S HA 0.216 4.683 4.470 -0.005 0.000 0.284 247 S C 0.261 174.831 174.600 -0.049 0.000 1.327 247 S CA -0.527 57.639 58.200 -0.055 0.000 1.055 247 S CB 0.966 64.142 63.200 -0.040 0.000 0.868 247 S HN 0.354 nan 8.310 nan 0.000 0.506 248 V N 4.861 124.745 119.914 -0.050 0.000 2.406 248 V HA 0.170 4.287 4.120 -0.005 0.000 0.272 248 V C 0.880 176.957 176.094 -0.028 0.000 1.043 248 V CA -0.160 62.115 62.300 -0.041 0.000 0.915 248 V CB 0.774 32.571 31.823 -0.045 0.000 0.988 248 V HN 0.842 nan 8.190 nan 0.000 0.466 249 L N 2.272 123.481 121.223 -0.024 0.000 2.554 249 L HA 0.296 4.633 4.340 -0.005 0.000 0.225 249 L C 0.445 177.306 176.870 -0.015 0.000 1.104 249 L CA 0.348 55.177 54.840 -0.018 0.000 0.866 249 L CB 0.225 42.274 42.059 -0.016 0.000 1.047 249 L HN 0.631 nan 8.230 nan 0.000 0.468 250 D N -0.252 120.139 120.400 -0.016 0.000 2.303 250 D HA 0.104 4.741 4.640 -0.005 0.000 0.236 250 D C 0.642 176.934 176.300 -0.013 0.000 1.068 250 D CA -0.175 53.817 54.000 -0.014 0.000 0.830 250 D CB 2.421 43.212 40.800 -0.015 0.000 1.109 250 D HN -0.260 nan 8.370 nan 0.000 0.496 251 V N 4.027 123.935 119.914 -0.011 0.000 2.913 251 V HA -0.086 4.032 4.120 -0.005 0.000 0.260 251 V C 1.387 177.474 176.094 -0.010 0.000 1.098 251 V CA 1.407 63.702 62.300 -0.010 0.000 1.121 251 V CB -0.195 31.624 31.823 -0.007 0.000 0.714 251 V HN 0.523 nan 8.190 nan 0.000 0.487 252 E N 0.009 120.202 120.200 -0.011 0.000 2.478 252 E HA 0.077 4.424 4.350 -0.005 0.000 0.194 252 E C 1.173 177.765 176.600 -0.013 0.000 1.045 252 E CA 0.158 56.552 56.400 -0.010 0.000 0.868 252 E CB 0.049 29.743 29.700 -0.009 0.000 0.885 252 E HN 0.516 nan 8.360 nan 0.000 0.505 253 S N 1.096 116.787 115.700 -0.015 0.000 2.576 253 S HA 0.014 4.481 4.470 -0.005 0.000 0.276 253 S C 0.605 175.193 174.600 -0.020 0.000 1.339 253 S CA -0.413 57.775 58.200 -0.019 0.000 1.039 253 S CB 0.792 63.978 63.200 -0.023 0.000 0.902 253 S HN -0.095 nan 8.310 nan 0.000 0.516 254 D N 2.279 122.666 120.400 -0.021 0.000 2.346 254 D HA 0.163 4.800 4.640 -0.005 0.000 0.206 254 D C 0.313 176.596 176.300 -0.028 0.000 1.001 254 D CA 0.256 54.243 54.000 -0.021 0.000 0.871 254 D CB -0.028 40.761 40.800 -0.018 0.000 0.943 254 D HN 0.506 nan 8.370 nan 0.000 0.518 255 L N 2.146 123.348 121.223 -0.034 0.000 2.499 255 L HA 0.074 4.412 4.340 -0.005 0.000 0.273 255 L C 0.770 177.605 176.870 -0.058 0.000 1.195 255 L CA 0.488 55.300 54.840 -0.046 0.000 0.882 255 L CB 0.102 42.132 42.059 -0.049 0.000 1.133 255 L HN -0.074 nan 8.230 nan 0.000 0.483 256 K N 2.849 123.205 120.400 -0.074 0.000 2.508 256 K HA 0.686 5.004 4.320 -0.005 0.000 0.260 256 K C -2.967 173.532 176.600 -0.170 0.000 0.949 256 K CA -2.031 54.195 56.287 -0.100 0.000 0.834 256 K CB 1.708 34.171 32.500 -0.063 0.000 1.365 256 K HN 0.135 nan 8.250 nan 0.000 0.437 257 P HA 0.178 nan 4.420 nan 0.000 0.275 257 P C -1.525 175.514 177.300 -0.434 0.000 1.228 257 P CA -0.350 62.419 63.100 -0.550 0.000 0.786 257 P CB 0.256 31.269 31.700 -1.146 0.000 0.927 258 N N -1.382 117.155 118.700 -0.270 0.000 2.308 258 N HA 0.184 4.921 4.740 -0.005 0.000 0.283 258 N C 0.327 175.896 175.510 0.099 0.000 1.105 258 N CA -0.778 52.270 53.050 -0.004 0.000 0.840 258 N CB 0.773 39.264 38.487 0.007 0.000 1.633 258 N HN 0.238 nan 8.380 nan 0.000 0.476 259 H N 0.551 119.709 119.070 0.146 0.000 2.456 259 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 259 H C 1.074 176.434 175.328 0.053 0.000 1.079 259 H CA 1.722 57.847 56.048 0.129 0.000 1.322 259 H CB 0.389 30.211 29.762 0.100 0.000 1.388 259 H HN 0.612 nan 8.280 nan 0.000 0.538 260 E N 0.612 120.803 120.200 -0.015 0.000 2.077 260 E HA -0.164 4.183 4.350 -0.005 0.000 0.193 260 E C 2.116 178.655 176.600 -0.102 0.000 0.989 260 E CA 1.181 57.533 56.400 -0.079 0.000 0.800 260 E CB -0.106 29.582 29.700 -0.020 0.000 0.746 260 E HN 0.669 nan 8.360 nan 0.000 0.452 261 E N 0.139 120.295 120.200 -0.075 0.000 2.150 261 E HA -0.104 4.243 4.350 -0.005 0.000 0.193 261 E C 2.143 178.689 176.600 -0.089 0.000 0.985 261 E CA 0.640 56.995 56.400 -0.076 0.000 0.814 261 E CB 0.129 29.786 29.700 -0.071 0.000 0.752 261 E HN -0.006 nan 8.360 nan 0.000 0.466 262 V N 1.033 120.883 119.914 -0.107 0.000 2.295 262 V HA -0.267 3.850 4.120 -0.005 0.000 0.246 262 V C 2.214 178.226 176.094 -0.137 0.000 1.049 262 V CA 1.527 63.769 62.300 -0.097 0.000 1.024 262 V CB -0.412 31.388 31.823 -0.038 0.000 0.648 262 V HN 0.311 nan 8.190 nan 0.000 0.447 263 L N -0.018 121.055 121.223 -0.250 0.000 2.131 263 L HA -0.157 4.180 4.340 -0.005 0.000 0.210 263 L C 2.639 179.450 176.870 -0.098 0.000 1.092 263 L CA 1.440 56.168 54.840 -0.187 0.000 0.759 263 L CB -0.717 41.208 42.059 -0.224 0.000 0.903 263 L HN 0.383 nan 8.230 nan 0.000 0.435 264 A N -0.622 122.144 122.820 -0.090 0.000 1.929 264 A HA -0.132 4.185 4.320 -0.005 0.000 0.216 264 A C 2.349 179.902 177.584 -0.050 0.000 1.176 264 A CA 1.915 53.916 52.037 -0.061 0.000 0.628 264 A CB -0.674 18.293 19.000 -0.055 0.000 0.816 264 A HN 0.328 nan 8.150 nan 0.000 0.444 265 T N -0.154 114.368 114.554 -0.053 0.000 2.777 265 T HA -0.012 4.335 4.350 -0.005 0.000 0.266 265 T C 1.988 176.669 174.700 -0.031 0.000 1.040 265 T CA 1.304 63.377 62.100 -0.046 0.000 1.141 265 T CB -0.587 68.252 68.868 -0.048 0.000 0.868 265 T HN 0.561 nan 8.240 nan 0.000 0.444 266 G N 1.358 110.144 108.800 -0.023 0.000 2.476 266 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.218 266 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.218 266 G C 1.833 176.730 174.900 -0.006 0.000 1.164 266 G CA 0.993 46.093 45.100 -0.001 0.000 0.768 266 G HN 0.580 nan 8.290 nan 0.000 0.560 267 A N 0.037 122.845 122.820 -0.021 0.000 1.933 267 A HA -0.069 4.249 4.320 -0.005 0.000 0.218 267 A C 2.322 179.895 177.584 -0.018 0.000 1.175 267 A CA 2.051 54.076 52.037 -0.020 0.000 0.628 267 A CB -0.404 18.581 19.000 -0.025 0.000 0.814 267 A HN 0.430 nan 8.150 nan 0.000 0.444 268 Q N -1.193 118.593 119.800 -0.023 0.000 2.167 268 Q HA -0.029 4.309 4.340 -0.005 0.000 0.202 268 Q C 1.926 177.913 176.000 -0.021 0.000 0.970 268 Q CA 1.095 56.882 55.803 -0.027 0.000 0.855 268 Q CB 0.075 28.790 28.738 -0.038 0.000 0.911 268 Q HN 0.389 nan 8.270 nan 0.000 0.438 269 R N -1.161 119.335 120.500 -0.006 0.000 2.334 269 R HA 0.256 4.593 4.340 -0.005 0.000 0.212 269 R C 1.574 177.922 176.300 0.080 0.000 0.897 269 R CA 0.623 56.743 56.100 0.033 0.000 1.056 269 R CB 0.253 30.568 30.300 0.026 0.000 1.046 269 R HN 0.167 nan 8.270 nan 0.000 0.513 270 A N 1.279 124.119 122.820 0.033 0.000 1.933 270 A HA -0.201 4.117 4.320 -0.005 0.000 0.218 270 A C 2.056 179.636 177.584 -0.007 0.000 1.175 270 A CA 1.577 53.620 52.037 0.009 0.000 0.628 270 A CB -0.226 18.766 19.000 -0.012 0.000 0.814 270 A HN 0.372 nan 8.150 nan 0.000 0.444 271 E N -0.653 119.545 120.200 -0.004 0.000 2.072 271 E HA -0.150 4.197 4.350 -0.005 0.000 0.190 271 E C 1.902 178.494 176.600 -0.014 0.000 0.982 271 E CA 1.096 57.489 56.400 -0.010 0.000 0.803 271 E CB -0.187 29.506 29.700 -0.012 0.000 0.755 271 E HN 0.426 nan 8.360 nan 0.000 0.453 272 L N 0.846 122.056 121.223 -0.021 0.000 2.046 272 L HA -0.115 4.222 4.340 -0.005 0.000 0.208 272 L C 2.384 179.230 176.870 -0.041 0.000 1.077 272 L CA 1.790 56.577 54.840 -0.089 0.000 0.747 272 L CB -0.394 41.589 42.059 -0.125 0.000 0.896 272 L HN 0.277 nan 8.230 nan 0.000 0.432 273 M N -1.291 118.342 119.600 0.056 0.000 2.175 273 M HA -0.224 4.253 4.480 -0.005 0.000 0.264 273 M C 2.318 178.597 176.300 -0.036 0.000 1.063 273 M CA 1.819 57.127 55.300 0.013 0.000 1.119 273 M CB -0.164 32.414 32.600 -0.036 0.000 1.377 273 M HN 0.524 nan 8.290 nan 0.000 0.415 274 Q N -0.770 118.992 119.800 -0.063 0.000 2.050 274 Q HA -0.219 4.118 4.340 -0.005 0.000 0.202 274 Q C 1.981 178.035 176.000 0.090 0.000 0.980 274 Q CA 2.222 57.999 55.803 -0.043 0.000 0.840 274 Q CB -0.290 28.430 28.738 -0.031 0.000 0.898 274 Q HN 0.541 nan 8.270 nan 0.000 0.424 275 S N -0.355 115.403 115.700 0.096 0.000 2.370 275 S HA -0.180 4.287 4.470 -0.005 0.000 0.226 275 S C 1.494 176.272 174.600 0.298 0.000 1.033 275 S CA 1.309 59.597 58.200 0.147 0.000 1.011 275 S CB -0.629 62.623 63.200 0.087 0.000 0.852 275 S HN 0.681 nan 8.310 nan 0.000 0.457 276 W N 1.402 122.774 121.300 0.121 0.000 2.333 276 W HA -0.047 4.610 4.660 -0.005 0.000 0.316 276 W C 1.687 178.384 176.519 0.297 0.000 1.215 276 W CA 1.040 58.549 57.345 0.274 0.000 1.278 276 W CB -1.265 28.358 29.460 0.273 0.000 1.154 276 W HN 0.360 nan 8.180 nan 0.000 0.486 277 F N 1.041 121.020 119.950 0.048 0.000 2.095 277 F HA -0.196 4.329 4.527 -0.005 0.000 0.298 277 F C 2.396 178.164 175.800 -0.053 0.000 1.104 277 F CA 2.106 60.040 58.000 -0.111 0.000 1.232 277 F CB -1.295 37.664 39.000 -0.067 0.000 0.987 277 F HN -0.005 nan 8.300 nan 0.000 0.475 278 E N -0.188 120.137 120.200 0.208 0.000 2.110 278 E HA -0.216 4.131 4.350 -0.005 0.000 0.193 278 E C 2.108 178.761 176.600 0.088 0.000 0.988 278 E CA 1.255 57.726 56.400 0.118 0.000 0.804 278 E CB -0.171 29.595 29.700 0.110 0.000 0.745 278 E HN 0.384 nan 8.360 nan 0.000 0.458 279 K N 0.287 120.769 120.400 0.137 0.000 2.155 279 K HA -0.047 4.271 4.320 -0.005 0.000 0.203 279 K C 2.064 178.690 176.600 0.044 0.000 1.052 279 K CA 0.648 57.006 56.287 0.119 0.000 0.948 279 K CB 0.042 32.667 32.500 0.209 0.000 0.728 279 K HN 0.081 nan 8.250 nan 0.000 0.448 280 I N 1.000 121.554 120.570 -0.027 0.000 2.179 280 I HA -0.288 3.879 4.170 -0.005 0.000 0.242 280 I C 2.085 178.102 176.117 -0.167 0.000 1.088 280 I CA 1.305 62.494 61.300 -0.185 0.000 1.357 280 I CB -0.181 37.524 38.000 -0.492 0.000 1.051 280 I HN 0.098 nan 8.210 nan 0.000 0.409 281 I N 0.398 120.888 120.570 -0.134 0.000 2.264 281 I HA -0.309 3.858 4.170 -0.005 0.000 0.248 281 I C 2.563 178.648 176.117 -0.053 0.000 1.111 281 I CA 1.405 62.648 61.300 -0.095 0.000 1.382 281 I CB -0.419 37.551 38.000 -0.050 0.000 1.060 281 I HN 0.310 nan 8.210 nan 0.000 0.418 282 E N 1.368 121.552 120.200 -0.026 0.000 2.160 282 E HA -0.231 4.116 4.350 -0.005 0.000 0.195 282 E C 1.672 178.259 176.600 -0.022 0.000 0.991 282 E CA 1.191 57.584 56.400 -0.010 0.000 0.810 282 E CB 0.163 29.870 29.700 0.012 0.000 0.742 282 E HN 0.432 nan 8.360 nan 0.000 0.466 283 K N 0.049 120.425 120.400 -0.039 0.000 2.374 283 K HA 0.179 4.496 4.320 -0.005 0.000 0.196 283 K C 0.125 176.689 176.600 -0.060 0.000 1.023 283 K CA -0.281 55.981 56.287 -0.042 0.000 1.103 283 K CB 0.415 32.892 32.500 -0.039 0.000 0.848 283 K HN 0.137 nan 8.250 nan 0.000 0.528 284 L N 3.221 124.399 121.223 -0.075 0.000 2.525 284 L HA 0.032 4.369 4.340 -0.005 0.000 0.278 284 L C -1.966 174.874 176.870 -0.050 0.000 1.218 284 L CA -1.595 53.198 54.840 -0.078 0.000 0.878 284 L CB -0.342 41.665 42.059 -0.086 0.000 1.127 284 L HN -0.113 nan 8.230 nan 0.000 0.492 285 P HA 0.141 nan 4.420 nan 0.000 0.265 285 P C -0.318 176.966 177.300 -0.026 0.000 1.187 285 P CA 0.266 63.347 63.100 -0.032 0.000 0.766 285 P CB 0.462 32.144 31.700 -0.030 0.000 0.820 286 K N 0.000 120.389 120.400 -0.018 0.000 2.780 286 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 286 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 286 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543