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 2dt5_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVPEAAISRL ITYLRILEEL EAQGVHRTSS EQLGGLAQVT AFQVRKDLSY DATA SEQUENCE FGSYGTRGVG YTVPVLKREL RHILGLNRKW GLCIVGMGRL GSALADYPGF DATA SEQUENCE GESFELRGFF DVDPEKVGRP VRGGVIEHVD LLPQRVPGRI EIALLTVPRE DATA SEQUENCE AAQKAADLLV AAGIKGILNF APVVLEVPKE VAVENVDFLA GLTRLSFAIL DATA SEQUENCE NPKWREEMMG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.626 176.600 0.044 0.000 0.988 2 K CA 0.000 56.302 56.287 0.025 0.000 0.838 2 K CB 0.000 32.517 32.500 0.029 0.000 1.064 3 V N 4.817 124.751 119.914 0.034 0.000 2.353 3 V HA 0.404 4.524 4.120 -0.001 0.000 0.264 3 V C -1.528 174.604 176.094 0.063 0.000 1.049 3 V CA -1.473 60.860 62.300 0.054 0.000 0.896 3 V CB 1.179 33.014 31.823 0.020 0.000 1.025 3 V HN 0.783 nan 8.190 nan 0.000 0.475 4 P HA 0.069 nan 4.420 nan 0.000 0.259 4 P C 0.680 178.030 177.300 0.083 0.000 1.635 4 P CA 0.162 63.319 63.100 0.095 0.000 1.199 4 P CB 0.583 32.379 31.700 0.161 0.000 1.850 5 E N 3.010 123.225 120.200 0.024 0.000 2.085 5 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 5 E C 1.778 178.371 176.600 -0.012 0.000 0.994 5 E CA 1.498 57.897 56.400 -0.002 0.000 0.801 5 E CB -0.134 29.548 29.700 -0.030 0.000 0.743 5 E HN 0.445 nan 8.360 nan 0.000 0.453 6 A N 0.801 123.609 122.820 -0.021 0.000 1.929 6 A HA 0.045 4.364 4.320 -0.001 0.000 0.216 6 A C 2.328 179.897 177.584 -0.025 0.000 1.176 6 A CA 1.413 53.429 52.037 -0.035 0.000 0.628 6 A CB -0.550 18.424 19.000 -0.043 0.000 0.816 6 A HN 0.408 nan 8.150 nan 0.000 0.444 7 A N 0.196 123.026 122.820 0.016 0.000 1.898 7 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 7 A C 2.010 179.674 177.584 0.133 0.000 1.181 7 A CA 1.505 53.610 52.037 0.114 0.000 0.620 7 A CB -0.463 18.634 19.000 0.163 0.000 0.819 7 A HN 0.388 nan 8.150 nan 0.000 0.442 8 I N 0.296 120.934 120.570 0.114 0.000 2.179 8 I HA -0.178 3.991 4.170 -0.001 0.000 0.242 8 I C 2.542 178.591 176.117 -0.112 0.000 1.088 8 I CA 1.757 63.038 61.300 -0.031 0.000 1.357 8 I CB -1.509 36.490 38.000 -0.001 0.000 1.051 8 I HN 0.223 nan 8.210 nan 0.000 0.409 9 S N 0.133 115.780 115.700 -0.090 0.000 2.400 9 S HA -0.183 4.287 4.470 -0.001 0.000 0.232 9 S C 2.113 176.595 174.600 -0.197 0.000 1.025 9 S CA 1.127 59.257 58.200 -0.118 0.000 0.993 9 S CB -0.272 62.874 63.200 -0.089 0.000 0.808 9 S HN 0.364 nan 8.310 nan 0.000 0.478 10 R N 0.580 120.935 120.500 -0.242 0.000 2.073 10 R HA 0.109 4.448 4.340 -0.001 0.000 0.229 10 R C 2.166 177.985 176.300 -0.802 0.000 1.120 10 R CA 0.820 56.629 56.100 -0.484 0.000 0.967 10 R CB -0.260 29.827 30.300 -0.355 0.000 0.862 10 R HN 0.348 nan 8.270 nan 0.000 0.436 11 L N 0.388 121.337 121.223 -0.456 0.000 2.046 11 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 11 L C 2.254 178.981 176.870 -0.239 0.000 1.077 11 L CA 1.293 55.938 54.840 -0.326 0.000 0.747 11 L CB -0.298 41.534 42.059 -0.379 0.000 0.896 11 L HN 0.270 nan 8.230 nan 0.000 0.432 12 I N -0.793 119.647 120.570 -0.217 0.000 2.286 12 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 12 I C 2.452 178.497 176.117 -0.119 0.000 1.115 12 I CA 1.358 62.582 61.300 -0.127 0.000 1.392 12 I CB -0.498 37.443 38.000 -0.099 0.000 1.065 12 I HN 0.242 nan 8.210 nan 0.000 0.418 13 T N 0.059 114.489 114.554 -0.206 0.000 2.708 13 T HA -0.197 4.152 4.350 -0.001 0.000 0.266 13 T C 1.784 176.457 174.700 -0.046 0.000 1.037 13 T CA 1.550 63.557 62.100 -0.155 0.000 1.146 13 T CB -0.504 68.225 68.868 -0.233 0.000 0.865 13 T HN 0.344 nan 8.240 nan 0.000 0.435 14 Y N 0.891 121.161 120.300 -0.051 0.000 2.165 14 Y HA -0.082 4.468 4.550 -0.001 0.000 0.286 14 Y C 2.528 178.390 175.900 -0.063 0.000 1.155 14 Y CA 0.260 58.321 58.100 -0.065 0.000 1.164 14 Y CB -0.292 38.110 38.460 -0.097 0.000 0.978 14 Y HN 0.111 nan 8.280 nan 0.000 0.513 15 L N -0.065 121.208 121.223 0.083 0.000 2.012 15 L HA -0.280 4.059 4.340 -0.001 0.000 0.210 15 L C 2.471 179.358 176.870 0.028 0.000 1.073 15 L CA 1.482 56.341 54.840 0.032 0.000 0.748 15 L CB -0.203 41.856 42.059 0.001 0.000 0.891 15 L HN 0.184 nan 8.230 nan 0.000 0.431 16 R N -0.070 120.442 120.500 0.021 0.000 2.096 16 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 16 R C 2.021 178.339 176.300 0.030 0.000 1.127 16 R CA 1.430 57.542 56.100 0.020 0.000 0.968 16 R CB -0.631 29.675 30.300 0.010 0.000 0.861 16 R HN 0.396 nan 8.270 nan 0.000 0.440 17 I N -0.071 120.527 120.570 0.047 0.000 2.252 17 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 17 I C 1.848 177.986 176.117 0.035 0.000 1.102 17 I CA 1.072 62.402 61.300 0.049 0.000 1.385 17 I CB -0.209 37.839 38.000 0.079 0.000 1.064 17 I HN 0.097 nan 8.210 nan 0.000 0.414 18 L N 0.225 121.467 121.223 0.032 0.000 2.083 18 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 18 L C 2.431 179.312 176.870 0.019 0.000 1.083 18 L CA 1.312 56.161 54.840 0.016 0.000 0.752 18 L CB -0.450 41.611 42.059 0.004 0.000 0.899 18 L HN 0.224 nan 8.230 nan 0.000 0.433 19 E N -0.306 119.907 120.200 0.021 0.000 2.077 19 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 19 E C 2.178 178.791 176.600 0.023 0.000 0.989 19 E CA 0.989 57.401 56.400 0.021 0.000 0.800 19 E CB 0.196 29.908 29.700 0.020 0.000 0.746 19 E HN 0.307 nan 8.360 nan 0.000 0.452 20 E N 0.273 120.486 120.200 0.023 0.000 2.106 20 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 20 E C 2.236 178.850 176.600 0.025 0.000 0.984 20 E CA 0.604 57.017 56.400 0.023 0.000 0.806 20 E CB -0.217 29.497 29.700 0.023 0.000 0.750 20 E HN 0.333 nan 8.360 nan 0.000 0.458 21 L N 0.809 122.047 121.223 0.025 0.000 2.046 21 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 21 L C 2.658 179.547 176.870 0.031 0.000 1.077 21 L CA 1.461 56.317 54.840 0.027 0.000 0.747 21 L CB -0.355 41.718 42.059 0.023 0.000 0.896 21 L HN 0.177 nan 8.230 nan 0.000 0.432 22 E N 0.260 120.479 120.200 0.031 0.000 2.077 22 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 22 E C 2.201 178.824 176.600 0.037 0.000 0.989 22 E CA 1.217 57.641 56.400 0.040 0.000 0.800 22 E CB -0.010 29.712 29.700 0.037 0.000 0.746 22 E HN 0.459 nan 8.360 nan 0.000 0.452 23 A N 0.755 123.593 122.820 0.029 0.000 1.940 23 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 23 A C 1.938 179.537 177.584 0.025 0.000 1.176 23 A CA 1.551 53.603 52.037 0.025 0.000 0.631 23 A CB -0.457 18.556 19.000 0.022 0.000 0.814 23 A HN 0.339 nan 8.150 nan 0.000 0.446 24 Q N -1.346 118.470 119.800 0.027 0.000 2.466 24 Q HA 0.285 4.625 4.340 -0.001 0.000 0.210 24 Q C 0.964 176.983 176.000 0.030 0.000 0.961 24 Q CA 0.377 56.196 55.803 0.026 0.000 0.953 24 Q CB -0.053 28.701 28.738 0.025 0.000 1.011 24 Q HN 0.881 nan 8.270 nan 0.000 0.516 25 G N 0.158 108.980 108.800 0.036 0.000 2.147 25 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 25 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 25 G C -0.062 174.874 174.900 0.060 0.000 1.005 25 G CA -0.057 45.069 45.100 0.044 0.000 0.713 25 G HN 0.225 nan 8.290 nan 0.000 0.515 26 V N 1.182 121.134 119.914 0.063 0.000 2.385 26 V HA 0.317 4.437 4.120 -0.001 0.000 0.269 26 V C 1.490 177.647 176.094 0.105 0.000 1.043 26 V CA -0.008 62.335 62.300 0.072 0.000 0.906 26 V CB 1.392 33.243 31.823 0.047 0.000 0.995 26 V HN 0.463 nan 8.190 nan 0.000 0.467 27 H N 5.794 124.876 119.070 0.021 0.000 2.465 27 H HA 0.267 4.822 4.556 -0.001 0.000 0.289 27 H C 0.557 175.904 175.328 0.031 0.000 1.022 27 H CA 0.417 56.478 56.048 0.023 0.000 1.340 27 H CB 0.645 30.418 29.762 0.017 0.000 1.437 27 H HN 0.471 nan 8.280 nan 0.000 0.539 28 R N 0.558 121.042 120.500 -0.027 0.000 2.621 28 R HA 0.265 4.605 4.340 -0.001 0.000 0.292 28 R C -1.142 175.162 176.300 0.006 0.000 0.969 28 R CA -0.493 55.571 56.100 -0.061 0.000 0.887 28 R CB 2.431 32.713 30.300 -0.030 0.000 1.180 28 R HN 0.007 nan 8.270 nan 0.000 0.450 29 T N 1.017 115.591 114.554 0.034 0.000 2.881 29 T HA 0.278 4.627 4.350 -0.001 0.000 0.290 29 T C -0.173 174.600 174.700 0.122 0.000 1.000 29 T CA -0.502 61.635 62.100 0.062 0.000 0.978 29 T CB 1.100 69.996 68.868 0.047 0.000 0.997 29 T HN 0.661 nan 8.240 nan 0.000 0.443 30 S N 3.164 118.912 115.700 0.080 0.000 2.614 30 S HA 0.262 4.732 4.470 -0.001 0.000 0.265 30 S C 1.782 176.461 174.600 0.132 0.000 1.303 30 S CA 0.037 58.288 58.200 0.086 0.000 1.000 30 S CB 1.015 64.237 63.200 0.037 0.000 0.935 30 S HN 0.922 nan 8.310 nan 0.000 0.551 31 S N -0.156 115.642 115.700 0.165 0.000 2.419 31 S HA -0.179 4.290 4.470 -0.001 0.000 0.233 31 S C 1.551 176.182 174.600 0.052 0.000 1.016 31 S CA 1.067 59.344 58.200 0.128 0.000 0.974 31 S CB -0.715 62.569 63.200 0.141 0.000 0.786 31 S HN 0.851 nan 8.310 nan 0.000 0.492 32 E N 1.343 121.576 120.200 0.055 0.000 2.047 32 E HA -0.240 4.110 4.350 -0.001 0.000 0.191 32 E C 2.371 178.991 176.600 0.034 0.000 0.987 32 E CA 1.169 57.594 56.400 0.043 0.000 0.799 32 E CB -0.276 29.447 29.700 0.039 0.000 0.752 32 E HN 0.769 nan 8.360 nan 0.000 0.449 33 Q N 0.419 120.239 119.800 0.033 0.000 2.084 33 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 33 Q C 2.378 178.390 176.000 0.019 0.000 0.978 33 Q CA 1.290 57.110 55.803 0.027 0.000 0.844 33 Q CB -0.052 28.703 28.738 0.029 0.000 0.898 33 Q HN 0.341 nan 8.270 nan 0.000 0.426 34 L N -0.227 120.997 121.223 0.001 0.000 1.994 34 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 34 L C 2.517 179.386 176.870 -0.001 0.000 1.071 34 L CA 1.240 56.058 54.840 -0.036 0.000 0.745 34 L CB -0.939 41.022 42.059 -0.164 0.000 0.892 34 L HN 0.455 nan 8.230 nan 0.000 0.431 35 G N -0.412 108.387 108.800 -0.001 0.000 2.440 35 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 35 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 35 G C 1.560 176.493 174.900 0.055 0.000 1.154 35 G CA 0.809 45.935 45.100 0.044 0.000 0.767 35 G HN 0.509 nan 8.290 nan 0.000 0.552 36 G N 0.775 109.599 108.800 0.040 0.000 2.446 36 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.217 36 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.217 36 G C 1.631 176.555 174.900 0.039 0.000 1.168 36 G CA 0.875 45.997 45.100 0.036 0.000 0.771 36 G HN 0.303 nan 8.290 nan 0.000 0.551 37 L N 0.891 122.140 121.223 0.043 0.000 2.109 37 L HA 0.190 4.529 4.340 -0.001 0.000 0.207 37 L C 3.073 179.980 176.870 0.062 0.000 1.086 37 L CA 1.541 56.409 54.840 0.047 0.000 0.760 37 L CB -1.197 40.890 42.059 0.046 0.000 0.910 37 L HN 0.334 nan 8.230 nan 0.000 0.437 38 A N -1.733 121.142 122.820 0.092 0.000 2.178 38 A HA -0.021 4.298 4.320 -0.001 0.000 0.211 38 A C 0.846 178.479 177.584 0.083 0.000 1.157 38 A CA -0.059 52.047 52.037 0.116 0.000 0.780 38 A CB -0.192 18.959 19.000 0.252 0.000 0.828 38 A HN 0.528 nan 8.150 nan 0.000 0.476 39 Q N -0.938 118.903 119.800 0.068 0.000 2.459 39 Q HA -0.131 4.209 4.340 -0.001 0.000 0.322 39 Q C -1.102 174.933 176.000 0.059 0.000 1.427 39 Q CA 0.574 56.407 55.803 0.049 0.000 0.861 39 Q CB -1.795 26.961 28.738 0.030 0.000 1.137 39 Q HN 0.371 nan 8.270 nan 0.000 0.394 40 V N -0.060 119.904 119.914 0.082 0.000 3.087 40 V HA 0.419 4.538 4.120 -0.001 0.000 0.306 40 V C 0.440 176.592 176.094 0.097 0.000 1.187 40 V CA -0.286 62.073 62.300 0.098 0.000 0.999 40 V CB 2.304 34.217 31.823 0.150 0.000 1.049 40 V HN 0.477 nan 8.190 nan 0.000 0.431 41 T N 0.944 115.564 114.554 0.109 0.000 2.940 41 T HA 0.341 4.690 4.350 -0.001 0.000 0.309 41 T C 1.337 176.115 174.700 0.129 0.000 1.056 41 T CA 0.363 62.538 62.100 0.124 0.000 1.137 41 T CB 1.305 70.275 68.868 0.169 0.000 0.976 41 T HN 1.183 nan 8.240 nan 0.000 0.547 42 A N 3.063 125.952 122.820 0.114 0.000 1.986 42 A HA -0.029 4.291 4.320 -0.001 0.000 0.220 42 A C 1.804 179.456 177.584 0.113 0.000 1.171 42 A CA 1.596 53.688 52.037 0.091 0.000 0.640 42 A CB -1.127 17.926 19.000 0.089 0.000 0.811 42 A HN 0.977 nan 8.150 nan 0.000 0.451 43 F N 0.559 120.531 119.950 0.038 0.000 2.102 43 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 43 F C 2.377 178.209 175.800 0.054 0.000 1.105 43 F CA 2.332 60.358 58.000 0.044 0.000 1.239 43 F CB -0.345 38.676 39.000 0.035 0.000 0.991 43 F HN 0.319 nan 8.300 nan 0.000 0.474 44 Q N 0.649 120.508 119.800 0.098 0.000 2.084 44 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 44 Q C 2.094 178.078 176.000 -0.026 0.000 0.978 44 Q CA 2.374 58.190 55.803 0.023 0.000 0.844 44 Q CB -0.855 27.971 28.738 0.147 0.000 0.898 44 Q HN 0.367 nan 8.270 nan 0.000 0.426 45 V N 0.836 120.733 119.914 -0.027 0.000 2.255 45 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 45 V C 2.401 178.398 176.094 -0.161 0.000 1.051 45 V CA 2.358 64.551 62.300 -0.178 0.000 1.018 45 V CB -0.571 31.072 31.823 -0.300 0.000 0.641 45 V HN 0.388 nan 8.190 nan 0.000 0.445 46 R N -0.090 120.349 120.500 -0.102 0.000 2.091 46 R HA -0.235 4.105 4.340 -0.001 0.000 0.238 46 R C 2.428 178.686 176.300 -0.071 0.000 1.136 46 R CA 1.896 57.982 56.100 -0.024 0.000 0.959 46 R CB -0.375 29.902 30.300 -0.038 0.000 0.856 46 R HN 0.487 nan 8.270 nan 0.000 0.437 47 K N 0.671 120.934 120.400 -0.228 0.000 2.025 47 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 47 K C 1.495 178.106 176.600 0.018 0.000 1.049 47 K CA 1.769 57.941 56.287 -0.191 0.000 0.933 47 K CB 0.066 32.337 32.500 -0.382 0.000 0.714 47 K HN 0.035 nan 8.250 nan 0.000 0.438 48 D N 0.934 121.378 120.400 0.074 0.000 2.097 48 D HA -0.172 4.468 4.640 -0.001 0.000 0.195 48 D C 2.032 178.554 176.300 0.369 0.000 0.989 48 D CA 1.097 55.254 54.000 0.262 0.000 0.827 48 D CB -0.191 40.857 40.800 0.413 0.000 0.966 48 D HN 0.226 nan 8.370 nan 0.000 0.456 49 L N 0.734 122.070 121.223 0.189 0.000 2.042 49 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 49 L C 2.573 179.527 176.870 0.139 0.000 1.076 49 L CA 0.980 55.898 54.840 0.129 0.000 0.749 49 L CB -0.399 41.598 42.059 -0.105 0.000 0.893 49 L HN -0.038 nan 8.230 nan 0.000 0.432 50 S N -1.153 114.641 115.700 0.157 0.000 2.368 50 S HA -0.232 4.237 4.470 -0.001 0.000 0.224 50 S C 1.861 176.537 174.600 0.127 0.000 1.029 50 S CA 1.116 59.439 58.200 0.205 0.000 0.988 50 S CB -0.459 62.920 63.200 0.298 0.000 0.838 50 S HN 0.416 nan 8.310 nan 0.000 0.462 51 Y N 1.238 121.528 120.300 -0.017 0.000 2.241 51 Y HA -0.171 4.379 4.550 -0.001 0.000 0.286 51 Y C 1.241 176.938 175.900 -0.338 0.000 1.166 51 Y CA 1.386 59.371 58.100 -0.193 0.000 1.203 51 Y CB -0.371 37.903 38.460 -0.311 0.000 0.977 51 Y HN 0.258 nan 8.280 nan 0.000 0.529 52 F N -0.537 119.395 119.950 -0.030 0.000 2.693 52 F HA 0.301 4.827 4.527 -0.001 0.000 0.303 52 F C 1.756 177.454 175.800 -0.170 0.000 1.097 52 F CA 0.559 58.492 58.000 -0.113 0.000 1.330 52 F CB 0.506 39.518 39.000 0.020 0.000 1.067 52 F HN 0.149 nan 8.300 nan 0.000 0.565 53 G N -0.302 108.406 108.800 -0.153 0.000 2.176 53 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.232 53 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.232 53 G C 0.250 174.768 174.900 -0.636 0.000 0.986 53 G CA 0.018 44.876 45.100 -0.403 0.000 0.643 53 G HN 0.188 nan 8.290 nan 0.000 0.522 54 S N 1.090 116.572 115.700 -0.364 0.000 2.415 54 S HA 0.615 5.085 4.470 -0.001 0.000 0.313 54 S C -0.176 174.367 174.600 -0.095 0.000 1.067 54 S CA -0.457 57.615 58.200 -0.213 0.000 1.099 54 S CB 0.214 63.383 63.200 -0.051 0.000 0.991 54 S HN 0.358 nan 8.310 nan 0.000 0.491 55 Y N 1.144 121.531 120.300 0.144 0.000 2.307 55 Y HA 0.536 5.086 4.550 -0.001 0.000 0.324 55 Y C 1.373 177.336 175.900 0.105 0.000 1.238 55 Y CA -0.892 57.281 58.100 0.121 0.000 1.280 55 Y CB 0.727 39.215 38.460 0.046 0.000 1.248 55 Y HN 0.648 nan 8.280 nan 0.000 0.508 56 G N -0.051 108.842 108.800 0.154 0.000 2.588 56 G HA2 0.411 4.370 3.960 -0.001 0.000 0.281 56 G HA3 0.411 4.370 3.960 -0.001 0.000 0.281 56 G C -0.766 174.006 174.900 -0.213 0.000 1.236 56 G CA -0.629 44.281 45.100 -0.317 0.000 0.969 56 G HN 0.531 nan 8.290 nan 0.000 0.504 57 T N 1.789 116.144 114.554 -0.332 0.000 3.327 57 T HA 0.251 4.601 4.350 -0.001 0.000 0.373 57 T C 0.103 174.694 174.700 -0.181 0.000 1.589 57 T CA -0.616 61.373 62.100 -0.185 0.000 1.497 57 T CB 0.203 68.980 68.868 -0.153 0.000 1.032 57 T HN 0.346 nan 8.240 nan 0.000 0.640 58 R N 1.234 121.651 120.500 -0.138 0.000 2.500 58 R HA 0.132 4.471 4.340 -0.001 0.000 0.281 58 R C 1.589 177.845 176.300 -0.074 0.000 0.953 58 R CA 1.059 57.099 56.100 -0.099 0.000 1.108 58 R CB -0.662 29.602 30.300 -0.059 0.000 0.901 58 R HN 0.952 nan 8.270 nan 0.000 0.410 59 G N 0.987 109.750 108.800 -0.062 0.000 2.184 59 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.264 59 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.264 59 G C 0.582 175.456 174.900 -0.043 0.000 0.975 59 G CA 0.433 45.509 45.100 -0.040 0.000 0.642 59 G HN 0.445 nan 8.290 nan 0.000 0.536 60 V N -0.503 119.370 119.914 -0.069 0.000 3.090 60 V HA 0.651 4.771 4.120 -0.001 0.000 0.237 60 V C 1.611 177.658 176.094 -0.078 0.000 1.209 60 V CA 1.450 63.715 62.300 -0.060 0.000 1.209 60 V CB 0.142 31.929 31.823 -0.060 0.000 0.971 60 V HN 2.166 nan 8.190 nan 0.000 0.477 61 G N -0.350 108.359 108.800 -0.153 0.000 2.663 61 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.686 61 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.686 61 G C -0.968 173.790 174.900 -0.236 0.000 1.288 61 G CA -0.688 44.305 45.100 -0.178 0.000 0.836 61 G HN 0.185 nan 8.290 nan 0.000 0.584 62 Y N 0.110 120.375 120.300 -0.058 0.000 2.309 62 Y HA 0.496 5.046 4.550 -0.001 0.000 0.327 62 Y C 1.626 177.456 175.900 -0.116 0.000 1.172 62 Y CA 0.343 58.400 58.100 -0.072 0.000 1.280 62 Y CB 1.137 39.554 38.460 -0.073 0.000 1.234 62 Y HN 0.486 nan 8.280 nan 0.000 0.512 63 T N 3.507 118.061 114.554 -0.000 0.000 2.738 63 T HA 0.076 4.425 4.350 -0.001 0.000 0.293 63 T C 1.401 176.026 174.700 -0.125 0.000 0.913 63 T CA -0.353 61.636 62.100 -0.185 0.000 1.103 63 T CB 0.552 69.312 68.868 -0.180 0.000 0.880 63 T HN 0.578 nan 8.240 nan 0.000 0.526 64 V N 7.066 126.883 119.914 -0.163 0.000 2.231 64 V HA -0.175 3.944 4.120 -0.001 0.000 0.250 64 V C -0.012 176.059 176.094 -0.038 0.000 1.058 64 V CA 1.831 64.090 62.300 -0.069 0.000 1.022 64 V CB -1.221 30.577 31.823 -0.042 0.000 0.640 64 V HN 0.747 nan 8.190 nan 0.000 0.445 65 P HA -0.077 nan 4.420 nan 0.000 0.218 65 P C 1.842 179.145 177.300 0.006 0.000 1.149 65 P CA 1.338 64.445 63.100 0.013 0.000 0.817 65 P CB -0.023 31.711 31.700 0.057 0.000 0.785 66 V N 0.679 120.588 119.914 -0.008 0.000 2.270 66 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 66 V C 2.764 178.857 176.094 -0.002 0.000 1.043 66 V CA 1.311 63.610 62.300 -0.000 0.000 1.014 66 V CB -1.187 30.636 31.823 0.001 0.000 0.645 66 V HN 0.039 nan 8.190 nan 0.000 0.447 67 L N 0.078 121.300 121.223 -0.002 0.000 2.017 67 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 67 L C 2.654 179.509 176.870 -0.025 0.000 1.073 67 L CA 2.216 57.045 54.840 -0.019 0.000 0.745 67 L CB -0.463 41.567 42.059 -0.049 0.000 0.894 67 L HN 0.385 nan 8.230 nan 0.000 0.432 68 K N -0.013 120.377 120.400 -0.016 0.000 2.032 68 K HA -0.285 4.034 4.320 -0.001 0.000 0.209 68 K C 2.267 178.871 176.600 0.007 0.000 1.048 68 K CA 1.760 58.045 56.287 -0.004 0.000 0.927 68 K CB -0.148 32.355 32.500 0.004 0.000 0.712 68 K HN 0.193 nan 8.250 nan 0.000 0.441 69 R N 0.787 121.294 120.500 0.011 0.000 2.081 69 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 69 R C 1.945 178.267 176.300 0.038 0.000 1.131 69 R CA 2.000 58.114 56.100 0.024 0.000 0.960 69 R CB -0.049 30.260 30.300 0.015 0.000 0.856 69 R HN 0.350 nan 8.270 nan 0.000 0.436 70 E N 0.371 120.579 120.200 0.012 0.000 2.077 70 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 70 E C 2.116 178.741 176.600 0.042 0.000 0.989 70 E CA 1.333 57.742 56.400 0.016 0.000 0.800 70 E CB -0.119 29.571 29.700 -0.017 0.000 0.746 70 E HN 0.375 nan 8.360 nan 0.000 0.452 71 L N 0.533 121.759 121.223 0.005 0.000 2.056 71 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 71 L C 2.621 179.491 176.870 0.000 0.000 1.078 71 L CA 1.062 55.887 54.840 -0.026 0.000 0.749 71 L CB -0.345 41.690 42.059 -0.041 0.000 0.901 71 L HN 0.059 nan 8.230 nan 0.000 0.433 72 R N -1.165 119.352 120.500 0.029 0.000 2.081 72 R HA -0.198 4.142 4.340 -0.001 0.000 0.235 72 R C 2.389 178.730 176.300 0.068 0.000 1.131 72 R CA 1.333 57.457 56.100 0.040 0.000 0.960 72 R CB -0.561 29.764 30.300 0.041 0.000 0.856 72 R HN 0.453 nan 8.270 nan 0.000 0.436 73 H N 1.706 120.778 119.070 0.003 0.000 2.326 73 H HA -0.093 4.462 4.556 -0.002 0.000 0.301 73 H C 2.070 177.417 175.328 0.031 0.000 1.081 73 H CA 1.903 57.961 56.048 0.017 0.000 1.334 73 H CB -0.024 29.742 29.762 0.007 0.000 1.385 73 H HN 0.306 nan 8.280 nan 0.000 0.504 74 I N -0.826 119.829 120.570 0.141 0.000 2.394 74 I HA -0.164 4.005 4.170 -0.001 0.000 0.251 74 I C 1.797 177.915 176.117 0.001 0.000 1.136 74 I CA 1.178 62.524 61.300 0.077 0.000 1.425 74 I CB -0.437 37.609 38.000 0.077 0.000 1.079 74 I HN 0.093 nan 8.210 nan 0.000 0.425 75 L N 1.605 122.820 121.223 -0.014 0.000 2.554 75 L HA 0.211 4.550 4.340 -0.001 0.000 0.226 75 L C 1.777 178.684 176.870 0.063 0.000 1.137 75 L CA 0.792 55.629 54.840 -0.005 0.000 0.863 75 L CB -0.576 41.469 42.059 -0.024 0.000 0.985 75 L HN 0.672 nan 8.230 nan 0.000 0.451 76 G N 0.123 108.965 108.800 0.070 0.000 2.155 76 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.257 76 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.257 76 G C 0.804 175.852 174.900 0.245 0.000 0.983 76 G CA 0.376 45.604 45.100 0.213 0.000 0.676 76 G HN 0.352 nan 8.290 nan 0.000 0.528 77 L N 0.791 122.074 121.223 0.101 0.000 2.551 77 L HA 0.041 4.381 4.340 -0.001 0.000 0.228 77 L C 2.367 179.231 176.870 -0.010 0.000 1.153 77 L CA 1.099 55.960 54.840 0.035 0.000 0.851 77 L CB -0.321 41.759 42.059 0.035 0.000 0.959 77 L HN 0.547 nan 8.230 nan 0.000 0.451 78 N N 0.190 118.887 118.700 -0.004 0.000 2.398 78 N HA -0.038 4.702 4.740 -0.001 0.000 0.188 78 N C 0.578 176.035 175.510 -0.088 0.000 1.122 78 N CA 0.055 53.087 53.050 -0.029 0.000 0.866 78 N CB 0.261 38.751 38.487 0.005 0.000 0.970 78 N HN 0.315 nan 8.380 nan 0.000 0.462 79 R N -0.073 120.346 120.500 -0.136 0.000 2.797 79 R HA 0.395 4.734 4.340 -0.001 0.000 0.251 79 R C -0.683 175.418 176.300 -0.332 0.000 1.107 79 R CA -0.822 55.092 56.100 -0.310 0.000 1.084 79 R CB 0.963 30.905 30.300 -0.596 0.000 1.205 79 R HN -0.100 nan 8.270 nan 0.000 0.515 80 K N 1.100 121.265 120.400 -0.393 0.000 2.389 80 K HA 0.216 4.536 4.320 -0.001 0.000 0.261 80 K C -1.731 174.682 176.600 -0.311 0.000 1.014 80 K CA -0.286 55.848 56.287 -0.256 0.000 0.920 80 K CB 0.510 32.917 32.500 -0.155 0.000 1.149 80 K HN 0.324 nan 8.250 nan 0.000 0.444 81 W N 2.384 123.613 121.300 -0.119 0.000 2.365 81 W HA 0.478 5.139 4.660 0.002 0.000 0.316 81 W C 0.906 177.460 176.519 0.059 0.000 1.164 81 W CA -0.604 56.744 57.345 0.005 0.000 1.204 81 W CB 1.648 31.182 29.460 0.122 0.000 1.213 81 W HN 0.729 nan 8.180 nan 0.000 0.539 82 G N 3.470 112.431 108.800 0.268 0.000 2.338 82 G HA2 0.667 4.626 3.960 -0.001 0.000 0.298 82 G HA3 0.667 4.626 3.960 -0.001 0.000 0.298 82 G C -1.015 174.001 174.900 0.193 0.000 1.140 82 G CA -0.614 44.586 45.100 0.167 0.000 0.860 82 G HN 0.480 nan 8.290 nan 0.000 0.470 83 L N 0.755 122.047 121.223 0.115 0.000 2.283 83 L HA 0.808 5.148 4.340 -0.001 0.000 0.259 83 L C 0.098 176.938 176.870 -0.051 0.000 1.027 83 L CA -1.149 53.738 54.840 0.078 0.000 0.828 83 L CB 2.089 44.211 42.059 0.105 0.000 1.380 83 L HN 0.720 nan 8.230 nan 0.000 0.425 84 C N -0.502 118.775 119.300 -0.038 0.000 3.173 84 C HA 0.750 5.209 4.460 -0.001 0.000 0.310 84 C C -0.792 174.171 174.990 -0.045 0.000 1.306 84 C CA -0.806 58.152 59.018 -0.100 0.000 1.426 84 C CB 1.067 28.916 27.740 0.182 0.000 1.800 84 C HN 0.722 nan 8.230 nan 0.000 0.470 85 I N 2.092 122.608 120.570 -0.091 0.000 2.378 85 I HA 0.537 4.707 4.170 -0.001 0.000 0.291 85 I C -0.626 175.584 176.117 0.153 0.000 0.992 85 I CA -0.605 60.718 61.300 0.040 0.000 1.154 85 I CB 2.012 40.048 38.000 0.061 0.000 1.315 85 I HN 0.582 nan 8.210 nan 0.000 0.448 86 V N 5.219 125.216 119.914 0.138 0.000 2.326 86 V HA 0.707 4.826 4.120 -0.001 0.000 0.281 86 V C 0.313 176.461 176.094 0.090 0.000 1.015 86 V CA -0.413 61.977 62.300 0.150 0.000 0.823 86 V CB 0.988 32.862 31.823 0.084 0.000 1.009 86 V HN 1.051 nan 8.190 nan 0.000 0.436 87 G N 5.804 114.656 108.800 0.087 0.000 2.599 87 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.440 87 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.440 87 G C -0.386 174.536 174.900 0.036 0.000 1.018 87 G CA -0.825 44.303 45.100 0.045 0.000 1.311 87 G HN 0.383 nan 8.290 nan 0.000 0.604 88 M N 2.232 121.858 119.600 0.043 0.000 3.607 88 M HA 0.246 4.725 4.480 -0.001 0.000 0.206 88 M C 1.420 177.725 176.300 0.009 0.000 1.314 88 M CA 0.356 55.679 55.300 0.037 0.000 1.526 88 M CB -0.533 32.096 32.600 0.048 0.000 1.101 88 M HN 0.607 nan 8.290 nan 0.000 0.539 89 G N 0.897 109.697 108.800 -0.001 0.000 2.735 89 G HA2 0.220 4.180 3.960 -0.001 0.000 0.192 89 G HA3 0.220 4.180 3.960 -0.001 0.000 0.192 89 G C 1.100 175.990 174.900 -0.016 0.000 1.547 89 G CA -0.289 44.806 45.100 -0.007 0.000 1.080 89 G HN 0.412 nan 8.290 nan 0.000 0.569 90 R N -1.189 119.300 120.500 -0.018 0.000 2.066 90 R HA -0.019 4.321 4.340 -0.001 0.000 0.232 90 R C 2.522 178.798 176.300 -0.040 0.000 1.131 90 R CA 1.097 57.183 56.100 -0.024 0.000 0.955 90 R CB -0.628 29.661 30.300 -0.019 0.000 0.851 90 R HN 0.305 nan 8.270 nan 0.000 0.432 91 L N 0.472 121.661 121.223 -0.057 0.000 2.056 91 L HA 0.037 4.376 4.340 -0.001 0.000 0.207 91 L C 2.107 178.897 176.870 -0.134 0.000 1.078 91 L CA 2.094 56.870 54.840 -0.108 0.000 0.749 91 L CB -0.988 40.989 42.059 -0.136 0.000 0.901 91 L HN 0.192 nan 8.230 nan 0.000 0.433 92 G N -1.431 107.308 108.800 -0.102 0.000 2.418 92 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 92 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 92 G C 1.555 176.458 174.900 0.006 0.000 1.158 92 G CA 0.910 45.973 45.100 -0.062 0.000 0.771 92 G HN 0.484 nan 8.290 nan 0.000 0.545 93 S N 1.047 116.747 115.700 -0.000 0.000 2.383 93 S HA 0.032 4.501 4.470 -0.001 0.000 0.227 93 S C 2.763 177.374 174.600 0.019 0.000 1.026 93 S CA 1.095 59.299 58.200 0.007 0.000 0.981 93 S CB -0.323 62.868 63.200 -0.015 0.000 0.818 93 S HN 0.583 nan 8.310 nan 0.000 0.472 94 A N 1.417 124.238 122.820 0.002 0.000 1.933 94 A HA 0.022 4.342 4.320 -0.001 0.000 0.218 94 A C 2.079 179.706 177.584 0.071 0.000 1.175 94 A CA 1.060 53.107 52.037 0.017 0.000 0.628 94 A CB -0.664 18.320 19.000 -0.026 0.000 0.814 94 A HN 0.452 nan 8.150 nan 0.000 0.444 95 L N -0.831 120.423 121.223 0.051 0.000 2.141 95 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 95 L C 3.014 180.104 176.870 0.368 0.000 1.094 95 L CA 0.846 55.786 54.840 0.167 0.000 0.763 95 L CB -0.449 41.640 42.059 0.049 0.000 0.908 95 L HN 0.430 nan 8.230 nan 0.000 0.437 96 A N -0.496 122.476 122.820 0.252 0.000 2.019 96 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 96 A C 1.719 179.424 177.584 0.203 0.000 1.164 96 A CA 1.852 54.044 52.037 0.258 0.000 0.644 96 A CB -0.306 18.784 19.000 0.151 0.000 0.805 96 A HN 0.356 nan 8.150 nan 0.000 0.449 97 D N -2.559 117.953 120.400 0.185 0.000 2.349 97 D HA 0.092 4.731 4.640 -0.001 0.000 0.214 97 D C -0.211 176.230 176.300 0.235 0.000 1.063 97 D CA -0.062 54.030 54.000 0.153 0.000 0.847 97 D CB -0.085 40.769 40.800 0.090 0.000 0.933 97 D HN 0.464 nan 8.370 nan 0.000 0.513 98 Y N 3.562 123.975 120.300 0.189 0.000 2.496 98 Y HA 0.167 4.717 4.550 -0.001 0.000 0.334 98 Y C -1.631 174.402 175.900 0.221 0.000 1.080 98 Y CA -2.189 56.003 58.100 0.154 0.000 1.355 98 Y CB 1.026 39.542 38.460 0.093 0.000 1.193 98 Y HN -0.125 nan 8.280 nan 0.000 0.523 99 P HA 0.148 nan 4.420 nan 0.000 0.253 99 P C 0.438 177.515 177.300 -0.372 0.000 1.508 99 P CA 0.447 63.422 63.100 -0.209 0.000 0.883 99 P CB -0.079 31.537 31.700 -0.140 0.000 1.519 100 G N -1.354 106.994 108.800 -0.754 0.000 3.605 100 G HA2 0.088 4.047 3.960 -0.001 0.000 0.277 100 G HA3 0.088 4.047 3.960 -0.001 0.000 0.277 100 G C 0.481 175.258 174.900 -0.205 0.000 1.093 100 G CA -0.175 44.614 45.100 -0.519 0.000 0.821 100 G HN 0.064 nan 8.290 nan 0.000 0.532 101 F N 1.223 121.181 119.950 0.014 0.000 2.293 101 F HA 0.294 4.821 4.527 -0.001 0.000 0.297 101 F C 1.972 177.906 175.800 0.223 0.000 1.089 101 F CA 1.132 59.221 58.000 0.148 0.000 1.377 101 F CB 0.068 39.171 39.000 0.171 0.000 1.051 101 F HN 0.357 nan 8.300 nan 0.000 0.511 102 G N 0.698 109.673 108.800 0.292 0.000 2.760 102 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.246 102 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.246 102 G C 0.609 175.626 174.900 0.196 0.000 1.359 102 G CA 0.015 45.243 45.100 0.212 0.000 0.861 102 G HN 0.444 nan 8.290 nan 0.000 0.541 103 E N -1.033 119.230 120.200 0.106 0.000 2.371 103 E HA 0.113 4.462 4.350 -0.001 0.000 0.194 103 E C 2.096 178.692 176.600 -0.006 0.000 1.012 103 E CA 1.153 57.585 56.400 0.053 0.000 0.860 103 E CB -0.024 29.689 29.700 0.022 0.000 0.811 103 E HN 0.339 nan 8.360 nan 0.000 0.502 104 S N 0.150 115.798 115.700 -0.086 0.000 2.489 104 S HA 0.083 4.552 4.470 -0.001 0.000 0.228 104 S C -0.134 174.170 174.600 -0.494 0.000 0.995 104 S CA 0.404 58.395 58.200 -0.349 0.000 0.934 104 S CB -0.112 62.740 63.200 -0.581 0.000 0.771 104 S HN 0.211 nan 8.310 nan 0.000 0.522 105 F N 1.621 121.718 119.950 0.244 0.000 2.445 105 F HA 0.431 4.958 4.527 -0.000 0.000 0.348 105 F C 0.010 175.914 175.800 0.173 0.000 1.125 105 F CA -0.896 57.267 58.000 0.271 0.000 0.983 105 F CB 1.124 40.318 39.000 0.324 0.000 1.198 105 F HN -0.056 nan 8.300 nan 0.000 0.436 106 E N 4.852 125.188 120.200 0.226 0.000 2.129 106 E HA 0.428 4.778 4.350 -0.001 0.000 0.268 106 E C -1.110 175.479 176.600 -0.018 0.000 0.900 106 E CA -0.678 55.765 56.400 0.071 0.000 0.755 106 E CB 1.092 30.820 29.700 0.047 0.000 1.117 106 E HN 0.660 nan 8.360 nan 0.000 0.410 107 L N 5.285 126.406 121.223 -0.170 0.000 2.462 107 L HA 0.182 4.522 4.340 -0.001 0.000 0.272 107 L C 1.132 177.892 176.870 -0.183 0.000 1.166 107 L CA 0.402 55.076 54.840 -0.276 0.000 0.880 107 L CB 0.368 42.195 42.059 -0.386 0.000 1.142 107 L HN 0.645 nan 8.230 nan 0.000 0.473 108 R N 2.138 122.507 120.500 -0.219 0.000 2.549 108 R HA 0.333 4.672 4.340 -0.001 0.000 0.344 108 R C 0.150 176.352 176.300 -0.164 0.000 0.979 108 R CA -0.248 55.787 56.100 -0.108 0.000 1.140 108 R CB 1.270 31.557 30.300 -0.022 0.000 1.377 108 R HN 0.745 nan 8.270 nan 0.000 0.541 109 G N 0.567 109.068 108.800 -0.498 0.000 2.702 109 G HA2 0.526 4.486 3.960 -0.001 0.000 0.296 109 G HA3 0.526 4.486 3.960 -0.001 0.000 0.296 109 G C -1.607 172.656 174.900 -1.062 0.000 1.463 109 G CA -0.511 44.270 45.100 -0.533 0.000 0.890 109 G HN 0.004 nan 8.290 nan 0.000 0.534 110 F N 0.541 120.054 119.950 -0.729 0.000 2.562 110 F HA 0.701 5.227 4.527 -0.001 0.000 0.319 110 F C -0.732 174.623 175.800 -0.741 0.000 1.154 110 F CA -0.941 56.782 58.000 -0.462 0.000 0.931 110 F CB 2.077 40.923 39.000 -0.257 0.000 1.198 110 F HN 0.339 nan 8.300 nan 0.000 0.444 111 F N 1.314 121.320 119.950 0.093 0.000 2.577 111 F HA 0.656 5.183 4.527 -0.002 0.000 0.318 111 F C -0.333 175.459 175.800 -0.013 0.000 1.065 111 F CA -0.821 57.196 58.000 0.028 0.000 0.929 111 F CB 1.990 40.988 39.000 -0.003 0.000 1.237 111 F HN 0.378 nan 8.300 nan 0.000 0.468 112 D N -0.057 120.401 120.400 0.097 0.000 2.653 112 D HA 0.169 4.808 4.640 -0.001 0.000 0.258 112 D C -0.807 175.361 176.300 -0.220 0.000 1.252 112 D CA -0.266 53.720 54.000 -0.022 0.000 0.777 112 D CB 3.010 43.804 40.800 -0.010 0.000 1.339 112 D HN 0.453 nan 8.370 nan 0.000 0.422 113 V N 0.953 120.751 119.914 -0.193 0.000 3.644 113 V HA 0.086 4.205 4.120 -0.001 0.000 0.267 113 V C 0.017 176.054 176.094 -0.095 0.000 1.277 113 V CA 0.480 62.611 62.300 -0.283 0.000 1.096 113 V CB 0.225 31.993 31.823 -0.092 0.000 0.828 113 V HN 0.429 nan 8.190 nan 0.000 0.446 114 D N 1.247 121.620 120.400 -0.045 0.000 2.325 114 D HA 0.185 4.824 4.640 -0.001 0.000 0.251 114 D C -1.337 174.987 176.300 0.041 0.000 1.196 114 D CA -2.182 51.826 54.000 0.014 0.000 0.866 114 D CB 1.786 42.589 40.800 0.006 0.000 1.101 114 D HN 0.209 nan 8.370 nan 0.000 0.476 115 P HA -0.114 nan 4.420 nan 0.000 0.222 115 P C 0.702 178.032 177.300 0.051 0.000 1.147 115 P CA 0.649 63.806 63.100 0.094 0.000 0.790 115 P CB 0.552 32.309 31.700 0.095 0.000 0.780 116 E N 0.436 120.656 120.200 0.033 0.000 2.347 116 E HA -0.087 4.262 4.350 -0.001 0.000 0.196 116 E C 1.677 178.283 176.600 0.010 0.000 1.008 116 E CA 0.883 57.294 56.400 0.018 0.000 0.852 116 E CB -0.054 29.654 29.700 0.013 0.000 0.783 116 E HN 0.485 nan 8.360 nan 0.000 0.505 117 K N 0.124 120.530 120.400 0.010 0.000 2.313 117 K HA 0.127 4.447 4.320 -0.001 0.000 0.197 117 K C 0.733 177.332 176.600 -0.002 0.000 1.061 117 K CA -0.007 56.279 56.287 -0.002 0.000 0.980 117 K CB 0.644 33.141 32.500 -0.006 0.000 0.888 117 K HN -0.135 nan 8.250 nan 0.000 0.502 118 V N 1.684 121.610 119.914 0.020 0.000 2.557 118 V HA 0.028 4.147 4.120 -0.001 0.000 0.301 118 V C 1.307 177.414 176.094 0.021 0.000 1.026 118 V CA 1.572 63.893 62.300 0.034 0.000 1.137 118 V CB 0.326 32.209 31.823 0.099 0.000 0.917 118 V HN 0.813 nan 8.190 nan 0.000 0.484 119 G N 4.225 113.026 108.800 0.001 0.000 2.213 119 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.226 119 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.226 119 G C 0.423 175.303 174.900 -0.032 0.000 0.992 119 G CA 0.181 45.276 45.100 -0.009 0.000 0.632 119 G HN 0.751 nan 8.290 nan 0.000 0.511 120 R N 2.191 122.665 120.500 -0.043 0.000 2.401 120 R HA 0.450 4.789 4.340 -0.001 0.000 0.299 120 R C -2.064 174.175 176.300 -0.103 0.000 1.064 120 R CA -1.131 54.931 56.100 -0.063 0.000 1.000 120 R CB 0.675 30.938 30.300 -0.062 0.000 0.973 120 R HN 0.167 nan 8.270 nan 0.000 0.438 121 P HA 0.073 nan 4.420 nan 0.000 0.278 121 P C -0.967 176.217 177.300 -0.193 0.000 1.238 121 P CA -0.263 62.753 63.100 -0.140 0.000 0.794 121 P CB 1.359 32.999 31.700 -0.100 0.000 0.955 122 V N -0.407 119.329 119.914 -0.296 0.000 3.182 122 V HA 0.549 4.669 4.120 -0.001 0.000 0.308 122 V C 0.060 175.934 176.094 -0.367 0.000 1.240 122 V CA -1.736 60.342 62.300 -0.370 0.000 1.063 122 V CB 1.602 33.060 31.823 -0.607 0.000 1.076 122 V HN 0.446 nan 8.190 nan 0.000 0.446 123 R N 0.892 121.216 120.500 -0.293 0.000 2.488 123 R HA 0.370 4.710 4.340 -0.001 0.000 0.317 123 R C 1.211 177.392 176.300 -0.198 0.000 0.941 123 R CA 1.514 57.505 56.100 -0.182 0.000 1.076 123 R CB -0.312 29.935 30.300 -0.088 0.000 0.917 123 R HN 2.272 nan 8.270 nan 0.000 0.407 124 G N 2.115 110.850 108.800 -0.109 0.000 2.153 124 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.252 124 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.252 124 G C 0.243 175.138 174.900 -0.008 0.000 0.994 124 G CA 0.205 45.291 45.100 -0.025 0.000 0.698 124 G HN 1.172 nan 8.290 nan 0.000 0.521 125 G N -2.694 106.007 108.800 -0.166 0.000 2.356 125 G HA2 0.621 4.580 3.960 -0.001 0.000 0.281 125 G HA3 0.621 4.580 3.960 -0.001 0.000 0.281 125 G C -1.245 173.519 174.900 -0.227 0.000 1.246 125 G CA 0.421 45.453 45.100 -0.113 0.000 0.889 125 G HN 1.662 nan 8.290 nan 0.000 0.486 126 V N 0.120 119.944 119.914 -0.150 0.000 2.971 126 V HA 0.655 4.774 4.120 -0.001 0.000 0.309 126 V C -0.685 175.341 176.094 -0.114 0.000 1.130 126 V CA -0.984 61.227 62.300 -0.148 0.000 0.964 126 V CB 1.749 33.526 31.823 -0.076 0.000 1.029 126 V HN 0.770 nan 8.190 nan 0.000 0.427 127 I N 5.170 125.669 120.570 -0.118 0.000 2.517 127 I HA 0.276 4.445 4.170 -0.001 0.000 0.285 127 I C 0.427 176.507 176.117 -0.062 0.000 1.106 127 I CA 0.336 61.590 61.300 -0.078 0.000 1.402 127 I CB 0.473 38.441 38.000 -0.053 0.000 1.399 127 I HN 0.662 nan 8.210 nan 0.000 0.535 128 E N 4.417 124.544 120.200 -0.122 0.000 2.222 128 E HA 0.287 4.636 4.350 -0.001 0.000 0.267 128 E C -0.445 176.247 176.600 0.154 0.000 0.963 128 E CA -0.892 55.510 56.400 0.003 0.000 0.837 128 E CB 1.532 31.216 29.700 -0.025 0.000 1.183 128 E HN 0.463 nan 8.360 nan 0.000 0.403 129 H N 1.559 120.725 119.070 0.161 0.000 2.764 129 H HA -0.004 4.551 4.556 -0.001 0.000 0.341 129 H C 0.929 176.425 175.328 0.280 0.000 1.072 129 H CA 0.175 56.329 56.048 0.177 0.000 1.444 129 H CB 1.517 31.344 29.762 0.108 0.000 1.458 129 H HN 0.366 nan 8.280 nan 0.000 0.572 130 V N 4.743 124.639 119.914 -0.030 0.000 2.688 130 V HA -0.217 3.902 4.120 -0.001 0.000 0.256 130 V C 1.116 177.300 176.094 0.149 0.000 1.084 130 V CA 2.149 64.491 62.300 0.071 0.000 1.103 130 V CB -0.234 31.554 31.823 -0.057 0.000 0.688 130 V HN 0.708 nan 8.190 nan 0.000 0.480 131 D N -0.195 120.489 120.400 0.474 0.000 2.378 131 D HA -0.037 4.602 4.640 -0.001 0.000 0.222 131 D C 1.680 178.061 176.300 0.135 0.000 0.980 131 D CA 0.877 55.028 54.000 0.253 0.000 0.907 131 D CB -0.058 40.845 40.800 0.172 0.000 0.899 131 D HN 0.453 nan 8.370 nan 0.000 0.527 132 L N -0.005 121.324 121.223 0.176 0.000 2.592 132 L HA 0.107 4.446 4.340 -0.001 0.000 0.227 132 L C 2.100 178.988 176.870 0.030 0.000 1.127 132 L CA -0.102 54.821 54.840 0.138 0.000 0.884 132 L CB 0.063 42.274 42.059 0.254 0.000 1.065 132 L HN -0.002 nan 8.230 nan 0.000 0.457 133 L N 1.088 122.217 121.223 -0.157 0.000 1.997 133 L HA -0.205 4.134 4.340 -0.001 0.000 0.216 133 L C -0.110 176.679 176.870 -0.135 0.000 1.074 133 L CA 1.858 56.499 54.840 -0.331 0.000 0.763 133 L CB -1.766 40.071 42.059 -0.370 0.000 0.890 133 L HN 0.287 nan 8.230 nan 0.000 0.434 134 P HA -0.161 nan 4.420 nan 0.000 0.225 134 P C 1.007 178.305 177.300 -0.004 0.000 1.148 134 P CA 1.259 64.340 63.100 -0.032 0.000 0.779 134 P CB 0.070 31.758 31.700 -0.019 0.000 0.780 135 Q N -1.309 118.501 119.800 0.016 0.000 2.392 135 Q HA 0.107 4.447 4.340 -0.001 0.000 0.203 135 Q C 1.948 177.984 176.000 0.060 0.000 0.917 135 Q CA 0.648 56.475 55.803 0.039 0.000 0.939 135 Q CB 0.068 28.838 28.738 0.054 0.000 1.063 135 Q HN 0.160 nan 8.270 nan 0.000 0.516 136 R N -1.377 119.163 120.500 0.067 0.000 2.342 136 R HA 0.251 4.590 4.340 -0.001 0.000 0.204 136 R C 1.628 177.978 176.300 0.083 0.000 0.882 136 R CA 0.307 56.477 56.100 0.118 0.000 1.041 136 R CB 0.161 30.631 30.300 0.283 0.000 1.188 136 R HN 0.090 nan 8.270 nan 0.000 0.598 137 V N 2.070 121.994 119.914 0.018 0.000 2.302 137 V HA -0.010 4.109 4.120 -0.001 0.000 0.243 137 V C -1.647 174.461 176.094 0.022 0.000 1.036 137 V CA 0.779 63.084 62.300 0.009 0.000 1.020 137 V CB -1.038 30.758 31.823 -0.044 0.000 0.657 137 V HN 0.110 nan 8.190 nan 0.000 0.453 138 P HA 0.060 nan 4.420 nan 0.000 0.259 138 P C 0.890 178.202 177.300 0.019 0.000 1.163 138 P CA 2.063 65.173 63.100 0.015 0.000 0.760 138 P CB -0.158 31.549 31.700 0.011 0.000 0.762 139 G N 3.306 112.116 108.800 0.017 0.000 2.205 139 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.269 139 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.269 139 G C 1.002 175.909 174.900 0.012 0.000 0.977 139 G CA 0.640 45.746 45.100 0.010 0.000 0.652 139 G HN 0.583 nan 8.290 nan 0.000 0.539 140 R N -1.292 119.225 120.500 0.027 0.000 2.444 140 R HA 0.422 4.761 4.340 -0.001 0.000 0.201 140 R C 0.565 176.896 176.300 0.052 0.000 0.861 140 R CA 0.299 56.419 56.100 0.033 0.000 1.034 140 R CB 0.825 31.151 30.300 0.043 0.000 1.347 140 R HN 0.399 nan 8.270 nan 0.000 0.659 141 I N 1.361 121.970 120.570 0.066 0.000 2.447 141 I HA 0.208 4.377 4.170 -0.001 0.000 0.287 141 I C -0.195 175.986 176.117 0.108 0.000 1.023 141 I CA -0.293 61.060 61.300 0.089 0.000 1.083 141 I CB 2.275 40.325 38.000 0.083 0.000 1.245 141 I HN -0.038 nan 8.210 nan 0.000 0.434 142 E N 4.711 125.017 120.200 0.177 0.000 2.340 142 E HA 0.348 4.698 4.350 -0.001 0.000 0.198 142 E C -0.144 176.563 176.600 0.179 0.000 0.961 142 E CA 0.576 57.109 56.400 0.222 0.000 0.905 142 E CB 0.727 30.684 29.700 0.428 0.000 0.884 142 E HN 0.453 nan 8.360 nan 0.000 0.491 143 I N 0.622 121.295 120.570 0.172 0.000 2.509 143 I HA 0.559 4.728 4.170 -0.001 0.000 0.293 143 I C -0.979 175.189 176.117 0.085 0.000 1.020 143 I CA -1.173 60.187 61.300 0.100 0.000 1.088 143 I CB 2.023 40.071 38.000 0.081 0.000 1.267 143 I HN -0.085 nan 8.210 nan 0.000 0.430 144 A N 7.127 129.983 122.820 0.061 0.000 2.342 144 A HA 0.765 5.085 4.320 -0.001 0.000 0.323 144 A C -0.840 176.805 177.584 0.102 0.000 1.125 144 A CA -0.585 51.494 52.037 0.070 0.000 0.785 144 A CB 1.074 20.099 19.000 0.041 0.000 1.221 144 A HN 0.646 nan 8.150 nan 0.000 0.463 145 L N 2.990 124.297 121.223 0.140 0.000 2.261 145 L HA 0.284 4.624 4.340 -0.001 0.000 0.289 145 L C -0.677 176.308 176.870 0.192 0.000 1.059 145 L CA -0.623 54.358 54.840 0.236 0.000 0.816 145 L CB 0.850 43.051 42.059 0.237 0.000 1.191 145 L HN 0.608 nan 8.230 nan 0.000 0.431 146 L N 5.075 126.445 121.223 0.246 0.000 2.268 146 L HA 0.289 4.628 4.340 -0.001 0.000 0.289 146 L C 0.717 177.707 176.870 0.199 0.000 1.064 146 L CA 0.406 55.348 54.840 0.171 0.000 0.824 146 L CB 0.913 43.045 42.059 0.121 0.000 1.202 146 L HN 0.649 nan 8.230 nan 0.000 0.433 147 T N 1.934 116.536 114.554 0.080 0.000 3.448 147 T HA 0.389 4.738 4.350 -0.001 0.000 0.271 147 T C 0.025 174.740 174.700 0.025 0.000 1.002 147 T CA -0.092 62.018 62.100 0.017 0.000 0.995 147 T CB -0.457 68.328 68.868 -0.139 0.000 1.153 147 T HN 0.342 nan 8.240 nan 0.000 0.510 148 V N -1.861 118.080 119.914 0.046 0.000 2.973 148 V HA 0.797 4.916 4.120 -0.001 0.000 0.314 148 V C -2.752 173.363 176.094 0.036 0.000 1.066 148 V CA -2.843 59.477 62.300 0.033 0.000 1.021 148 V CB 0.534 32.374 31.823 0.029 0.000 1.076 148 V HN 0.049 nan 8.190 nan 0.000 0.462 149 P HA 0.235 nan 4.420 nan 0.000 0.269 149 P C 0.785 178.101 177.300 0.027 0.000 1.215 149 P CA -0.295 62.822 63.100 0.027 0.000 0.780 149 P CB 0.360 32.072 31.700 0.020 0.000 0.898 150 R N 1.453 121.968 120.500 0.026 0.000 2.127 150 R HA -0.209 4.131 4.340 -0.001 0.000 0.238 150 R C 0.992 177.301 176.300 0.015 0.000 1.134 150 R CA 1.623 57.735 56.100 0.020 0.000 0.975 150 R CB -0.792 29.518 30.300 0.015 0.000 0.865 150 R HN 0.315 nan 8.270 nan 0.000 0.447 151 E N 1.164 121.372 120.200 0.014 0.000 2.209 151 E HA -0.105 4.245 4.350 -0.001 0.000 0.196 151 E C 1.575 178.182 176.600 0.012 0.000 0.993 151 E CA 1.740 58.147 56.400 0.011 0.000 0.819 151 E CB -0.001 29.706 29.700 0.012 0.000 0.745 151 E HN 0.593 nan 8.360 nan 0.000 0.477 152 A N -0.397 122.431 122.820 0.014 0.000 2.431 152 A HA 0.540 4.859 4.320 -0.001 0.000 0.239 152 A C 1.945 179.537 177.584 0.014 0.000 1.230 152 A CA 0.525 52.570 52.037 0.013 0.000 0.928 152 A CB 0.078 19.086 19.000 0.014 0.000 1.006 152 A HN 0.202 nan 8.150 nan 0.000 0.520 153 A N 0.111 122.940 122.820 0.016 0.000 1.883 153 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 153 A C 2.097 179.687 177.584 0.011 0.000 1.186 153 A CA 2.181 54.229 52.037 0.018 0.000 0.624 153 A CB -0.442 18.571 19.000 0.022 0.000 0.822 153 A HN 0.502 nan 8.150 nan 0.000 0.444 154 Q N -0.075 119.729 119.800 0.006 0.000 2.124 154 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 154 Q C 1.971 177.971 176.000 0.001 0.000 0.977 154 Q CA 2.325 58.129 55.803 0.002 0.000 0.850 154 Q CB -0.242 28.497 28.738 0.000 0.000 0.901 154 Q HN 0.549 nan 8.270 nan 0.000 0.429 155 K N -0.096 120.306 120.400 0.003 0.000 2.025 155 K HA 0.026 4.346 4.320 -0.001 0.000 0.207 155 K C 1.814 178.413 176.600 -0.001 0.000 1.049 155 K CA 1.607 57.895 56.287 0.003 0.000 0.933 155 K CB -0.824 31.680 32.500 0.007 0.000 0.714 155 K HN 0.207 nan 8.250 nan 0.000 0.438 156 A N 0.594 123.414 122.820 0.001 0.000 1.933 156 A HA -0.041 4.278 4.320 -0.001 0.000 0.218 156 A C 2.376 179.952 177.584 -0.013 0.000 1.175 156 A CA 2.052 54.085 52.037 -0.006 0.000 0.628 156 A CB -1.043 17.959 19.000 0.004 0.000 0.814 156 A HN 0.452 nan 8.150 nan 0.000 0.444 157 A N 0.018 122.835 122.820 -0.005 0.000 1.898 157 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 157 A C 1.757 179.334 177.584 -0.013 0.000 1.181 157 A CA 1.807 53.839 52.037 -0.008 0.000 0.620 157 A CB -0.561 18.437 19.000 -0.003 0.000 0.819 157 A HN 0.440 nan 8.150 nan 0.000 0.442 158 D N 0.216 120.610 120.400 -0.010 0.000 2.123 158 D HA -0.127 4.513 4.640 -0.001 0.000 0.196 158 D C 1.919 178.208 176.300 -0.017 0.000 0.992 158 D CA 1.034 55.027 54.000 -0.011 0.000 0.833 158 D CB -0.340 40.456 40.800 -0.006 0.000 0.954 158 D HN 0.464 nan 8.370 nan 0.000 0.455 159 L N 0.032 121.242 121.223 -0.023 0.000 2.056 159 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 159 L C 2.544 179.382 176.870 -0.055 0.000 1.078 159 L CA 0.547 55.366 54.840 -0.036 0.000 0.749 159 L CB -0.334 41.702 42.059 -0.040 0.000 0.901 159 L HN 0.050 nan 8.230 nan 0.000 0.433 160 L N -0.908 120.281 121.223 -0.056 0.000 1.994 160 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 160 L C 2.569 179.415 176.870 -0.040 0.000 1.071 160 L CA 1.004 55.805 54.840 -0.064 0.000 0.745 160 L CB -0.472 41.559 42.059 -0.047 0.000 0.892 160 L HN 0.021 nan 8.230 nan 0.000 0.431 161 V N 0.115 120.014 119.914 -0.025 0.000 2.252 161 V HA -0.365 3.755 4.120 -0.001 0.000 0.249 161 V C 2.746 178.831 176.094 -0.015 0.000 1.056 161 V CA 1.993 64.284 62.300 -0.014 0.000 1.022 161 V CB -0.994 30.823 31.823 -0.009 0.000 0.641 161 V HN 0.529 nan 8.190 nan 0.000 0.445 162 A N -0.151 122.657 122.820 -0.019 0.000 1.940 162 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 162 A C 2.294 179.865 177.584 -0.022 0.000 1.176 162 A CA 2.084 54.110 52.037 -0.017 0.000 0.631 162 A CB -0.710 18.280 19.000 -0.017 0.000 0.814 162 A HN 0.641 nan 8.150 nan 0.000 0.446 163 A N -2.074 120.724 122.820 -0.037 0.000 2.209 163 A HA 0.384 4.704 4.320 -0.001 0.000 0.212 163 A C 1.761 179.329 177.584 -0.028 0.000 1.158 163 A CA 1.368 53.379 52.037 -0.045 0.000 0.742 163 A CB -0.799 18.149 19.000 -0.088 0.000 0.790 163 A HN 1.940 nan 8.150 nan 0.000 0.472 164 G N -1.569 107.222 108.800 -0.016 0.000 2.138 164 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.193 164 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.193 164 G C 0.093 174.999 174.900 0.011 0.000 0.998 164 G CA -0.000 45.100 45.100 0.000 0.000 0.668 164 G HN 0.507 nan 8.290 nan 0.000 0.516 165 I N 0.402 120.973 120.570 0.002 0.000 2.892 165 I HA 0.366 4.536 4.170 -0.001 0.000 0.287 165 I C 1.415 177.552 176.117 0.034 0.000 1.205 165 I CA 0.697 62.008 61.300 0.017 0.000 1.409 165 I CB 0.717 38.717 38.000 0.001 0.000 1.367 165 I HN 0.179 nan 8.210 nan 0.000 0.597 166 K N 3.381 123.817 120.400 0.059 0.000 2.370 166 K HA 0.356 4.675 4.320 -0.001 0.000 0.194 166 K C 0.323 176.944 176.600 0.034 0.000 1.070 166 K CA 0.267 56.594 56.287 0.066 0.000 0.998 166 K CB 0.638 33.217 32.500 0.130 0.000 0.911 166 K HN 0.773 nan 8.250 nan 0.000 0.533 167 G N 0.808 109.620 108.800 0.021 0.000 2.718 167 G HA2 0.605 4.565 3.960 -0.001 0.000 0.295 167 G HA3 0.605 4.565 3.960 -0.001 0.000 0.295 167 G C -1.548 173.343 174.900 -0.015 0.000 1.421 167 G CA -0.609 44.479 45.100 -0.019 0.000 0.902 167 G HN -0.022 nan 8.290 nan 0.000 0.501 168 I N 1.207 121.760 120.570 -0.028 0.000 2.478 168 I HA 0.254 4.423 4.170 -0.001 0.000 0.287 168 I C -0.938 175.154 176.117 -0.041 0.000 1.042 168 I CA -0.772 60.520 61.300 -0.014 0.000 1.067 168 I CB 2.282 40.279 38.000 -0.005 0.000 1.233 168 I HN 0.301 nan 8.210 nan 0.000 0.431 169 L N 7.651 128.862 121.223 -0.020 0.000 2.334 169 L HA 0.293 4.632 4.340 -0.001 0.000 0.286 169 L C 0.234 177.074 176.870 -0.051 0.000 1.108 169 L CA 0.340 55.129 54.840 -0.085 0.000 0.875 169 L CB 0.015 42.049 42.059 -0.041 0.000 1.246 169 L HN 0.551 nan 8.230 nan 0.000 0.439 170 N N 3.478 122.098 118.700 -0.133 0.000 2.408 170 N HA 0.064 4.803 4.740 -0.001 0.000 0.257 170 N C 0.095 175.510 175.510 -0.158 0.000 1.064 170 N CA -0.226 52.791 53.050 -0.054 0.000 0.952 170 N CB 0.512 38.968 38.487 -0.052 0.000 1.093 170 N HN 0.523 nan 8.380 nan 0.000 0.490 171 F N 2.184 122.123 119.950 -0.018 0.000 2.656 171 F HA 0.284 4.810 4.527 -0.001 0.000 0.291 171 F C 1.540 177.332 175.800 -0.013 0.000 1.122 171 F CA -0.283 57.708 58.000 -0.014 0.000 1.427 171 F CB -0.108 38.893 39.000 0.002 0.000 1.125 171 F HN 0.445 nan 8.300 nan 0.000 0.583 172 A N 2.240 125.152 122.820 0.154 0.000 2.462 172 A HA 0.244 4.563 4.320 -0.001 0.000 0.243 172 A C -1.948 175.654 177.584 0.029 0.000 1.076 172 A CA -0.969 51.118 52.037 0.083 0.000 0.773 172 A CB -0.617 18.420 19.000 0.062 0.000 1.010 172 A HN 0.001 nan 8.150 nan 0.000 0.493 173 P HA 0.259 nan 4.420 nan 0.000 0.220 173 P C -0.570 176.719 177.300 -0.019 0.000 1.806 173 P CA 0.235 63.325 63.100 -0.017 0.000 0.976 173 P CB -0.674 31.015 31.700 -0.018 0.000 1.952 174 V N -1.385 118.518 119.914 -0.019 0.000 3.206 174 V HA 0.567 4.686 4.120 -0.001 0.000 0.305 174 V C -0.822 175.256 176.094 -0.026 0.000 1.257 174 V CA -1.184 61.105 62.300 -0.019 0.000 1.057 174 V CB 2.225 34.043 31.823 -0.008 0.000 1.075 174 V HN -0.176 nan 8.190 nan 0.000 0.443 175 V N 2.994 122.893 119.914 -0.025 0.000 2.347 175 V HA 0.443 4.562 4.120 -0.001 0.000 0.280 175 V C 0.176 176.257 176.094 -0.021 0.000 1.021 175 V CA -0.348 61.935 62.300 -0.028 0.000 0.847 175 V CB 0.929 32.735 31.823 -0.029 0.000 0.990 175 V HN 0.744 nan 8.190 nan 0.000 0.444 176 L N 4.424 125.634 121.223 -0.022 0.000 2.436 176 L HA 0.421 4.760 4.340 -0.001 0.000 0.265 176 L C 0.424 177.284 176.870 -0.015 0.000 1.168 176 L CA -0.141 54.690 54.840 -0.015 0.000 0.815 176 L CB 0.616 42.666 42.059 -0.015 0.000 1.109 176 L HN 0.598 nan 8.230 nan 0.000 0.462 177 E N 1.926 122.119 120.200 -0.011 0.000 2.129 177 E HA 0.482 4.832 4.350 -0.001 0.000 0.268 177 E C -1.078 175.517 176.600 -0.009 0.000 0.900 177 E CA -0.392 56.002 56.400 -0.010 0.000 0.755 177 E CB 1.883 31.578 29.700 -0.008 0.000 1.117 177 E HN 0.396 nan 8.360 nan 0.000 0.410 178 V N 0.556 120.465 119.914 -0.009 0.000 3.159 178 V HA 0.650 4.769 4.120 -0.001 0.000 0.308 178 V C -2.669 173.421 176.094 -0.005 0.000 1.190 178 V CA -2.551 59.744 62.300 -0.007 0.000 1.037 178 V CB 1.164 32.982 31.823 -0.009 0.000 1.060 178 V HN 0.412 nan 8.190 nan 0.000 0.437 179 P HA 0.255 nan 4.420 nan 0.000 0.269 179 P C 0.663 177.962 177.300 -0.000 0.000 1.209 179 P CA -0.322 62.778 63.100 -0.001 0.000 0.776 179 P CB 0.448 32.149 31.700 0.002 0.000 0.876 180 K N 1.331 121.731 120.400 0.001 0.000 2.211 180 K HA -0.215 4.105 4.320 -0.001 0.000 0.204 180 K C 0.693 177.296 176.600 0.005 0.000 1.047 180 K CA 1.629 57.917 56.287 0.001 0.000 0.935 180 K CB -0.310 32.192 32.500 0.003 0.000 0.728 180 K HN 0.316 nan 8.250 nan 0.000 0.452 181 E N 1.064 121.269 120.200 0.008 0.000 2.418 181 E HA 0.005 4.355 4.350 -0.001 0.000 0.197 181 E C -0.137 176.471 176.600 0.014 0.000 1.026 181 E CA 0.351 56.759 56.400 0.014 0.000 0.862 181 E CB 0.246 29.956 29.700 0.016 0.000 0.799 181 E HN 0.050 nan 8.360 nan 0.000 0.518 182 V N 1.647 121.565 119.914 0.007 0.000 2.350 182 V HA 0.474 4.593 4.120 -0.001 0.000 0.276 182 V C 0.221 176.311 176.094 -0.006 0.000 1.028 182 V CA -0.930 61.372 62.300 0.004 0.000 0.860 182 V CB 0.944 32.768 31.823 0.001 0.000 0.990 182 V HN 0.189 nan 8.190 nan 0.000 0.453 183 A N 5.404 128.217 122.820 -0.012 0.000 2.425 183 A HA 0.699 5.018 4.320 -0.001 0.000 0.249 183 A C -0.362 177.198 177.584 -0.040 0.000 1.084 183 A CA -0.186 51.834 52.037 -0.029 0.000 0.781 183 A CB 0.624 19.598 19.000 -0.043 0.000 1.019 183 A HN 0.742 nan 8.150 nan 0.000 0.490 184 V N 2.644 122.529 119.914 -0.048 0.000 2.733 184 V HA 0.454 4.574 4.120 -0.001 0.000 0.306 184 V C -0.842 175.204 176.094 -0.080 0.000 1.084 184 V CA -0.727 61.538 62.300 -0.059 0.000 0.905 184 V CB 1.964 33.759 31.823 -0.047 0.000 1.010 184 V HN 0.938 nan 8.190 nan 0.000 0.424 185 E N 2.983 123.118 120.200 -0.110 0.000 2.224 185 E HA 0.456 4.805 4.350 -0.001 0.000 0.265 185 E C -1.224 175.268 176.600 -0.180 0.000 0.878 185 E CA -0.690 55.627 56.400 -0.138 0.000 0.759 185 E CB 2.273 31.877 29.700 -0.161 0.000 1.164 185 E HN 0.608 nan 8.360 nan 0.000 0.414 186 N N 1.358 119.956 118.700 -0.171 0.000 2.455 186 N HA 0.233 4.972 4.740 -0.001 0.000 0.280 186 N C -0.437 174.917 175.510 -0.261 0.000 1.055 186 N CA -0.295 52.634 53.050 -0.202 0.000 0.961 186 N CB 2.330 40.732 38.487 -0.142 0.000 1.121 186 N HN 0.229 nan 8.380 nan 0.000 0.476 187 V N 1.770 121.456 119.914 -0.379 0.000 2.581 187 V HA 0.650 4.769 4.120 -0.001 0.000 0.303 187 V C -0.938 174.996 176.094 -0.267 0.000 1.041 187 V CA -0.476 61.591 62.300 -0.388 0.000 0.907 187 V CB 1.767 33.181 31.823 -0.683 0.000 0.994 187 V HN 0.856 nan 8.190 nan 0.000 0.442 188 D N 4.041 124.324 120.400 -0.195 0.000 2.622 188 D HA 0.209 4.848 4.640 -0.001 0.000 0.255 188 D C -0.492 175.711 176.300 -0.161 0.000 1.246 188 D CA -0.275 53.589 54.000 -0.227 0.000 0.795 188 D CB 1.606 42.218 40.800 -0.313 0.000 1.369 188 D HN 0.561 nan 8.370 nan 0.000 0.425 189 F N -0.954 118.975 119.950 -0.035 0.000 2.653 189 F HA 0.359 4.886 4.527 -0.001 0.000 0.304 189 F C 1.564 177.350 175.800 -0.023 0.000 1.092 189 F CA -0.641 57.342 58.000 -0.029 0.000 1.279 189 F CB -0.255 38.735 39.000 -0.018 0.000 1.044 189 F HN 0.159 nan 8.300 nan 0.000 0.564 190 L N 0.892 121.862 121.223 -0.422 0.000 2.079 190 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 190 L C 2.830 179.662 176.870 -0.063 0.000 1.081 190 L CA 1.325 56.029 54.840 -0.226 0.000 0.752 190 L CB -0.919 40.977 42.059 -0.272 0.000 0.896 190 L HN 0.415 nan 8.230 nan 0.000 0.433 191 A N 0.389 123.171 122.820 -0.063 0.000 1.933 191 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 191 A C 2.417 180.010 177.584 0.015 0.000 1.175 191 A CA 1.658 53.677 52.037 -0.030 0.000 0.628 191 A CB -1.118 17.856 19.000 -0.043 0.000 0.814 191 A HN 0.435 nan 8.150 nan 0.000 0.444 192 G N -0.407 108.423 108.800 0.050 0.000 2.418 192 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.217 192 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.217 192 G C 1.561 176.518 174.900 0.094 0.000 1.158 192 G CA 0.911 46.057 45.100 0.077 0.000 0.771 192 G HN 0.409 nan 8.290 nan 0.000 0.545 193 L N 0.460 121.761 121.223 0.130 0.000 2.083 193 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 193 L C 3.147 180.066 176.870 0.081 0.000 1.083 193 L CA 1.593 56.508 54.840 0.124 0.000 0.752 193 L CB -0.394 41.769 42.059 0.174 0.000 0.899 193 L HN 0.228 nan 8.230 nan 0.000 0.433 194 T N -1.166 113.423 114.554 0.058 0.000 2.812 194 T HA -0.140 4.209 4.350 -0.001 0.000 0.264 194 T C 1.955 176.701 174.700 0.076 0.000 1.042 194 T CA 0.867 62.996 62.100 0.049 0.000 1.140 194 T CB -0.105 68.771 68.868 0.014 0.000 0.870 194 T HN 0.278 nan 8.240 nan 0.000 0.445 195 R N 0.479 121.021 120.500 0.069 0.000 2.120 195 R HA 0.061 4.400 4.340 -0.001 0.000 0.234 195 R C 2.398 178.783 176.300 0.142 0.000 1.123 195 R CA 0.886 57.046 56.100 0.099 0.000 0.975 195 R CB -0.478 29.865 30.300 0.070 0.000 0.866 195 R HN 0.360 nan 8.270 nan 0.000 0.446 196 L N -0.091 121.193 121.223 0.101 0.000 2.027 196 L HA -0.194 4.145 4.340 -0.001 0.000 0.206 196 L C 2.672 179.586 176.870 0.074 0.000 1.074 196 L CA 1.248 56.138 54.840 0.084 0.000 0.745 196 L CB -0.469 41.628 42.059 0.062 0.000 0.898 196 L HN 0.237 nan 8.230 nan 0.000 0.433 197 S N -0.084 115.660 115.700 0.073 0.000 2.359 197 S HA -0.292 4.177 4.470 -0.001 0.000 0.223 197 S C 2.015 176.638 174.600 0.039 0.000 1.039 197 S CA 1.769 59.998 58.200 0.048 0.000 1.042 197 S CB -0.453 62.779 63.200 0.053 0.000 0.915 197 S HN 0.409 nan 8.310 nan 0.000 0.439 198 F N 2.193 122.120 119.950 -0.039 0.000 2.134 198 F HA 0.038 4.564 4.527 -0.001 0.000 0.299 198 F C 2.332 178.104 175.800 -0.047 0.000 1.097 198 F CA 1.375 59.331 58.000 -0.073 0.000 1.264 198 F CB -0.886 38.045 39.000 -0.115 0.000 1.001 198 F HN 0.289 nan 8.300 nan 0.000 0.479 199 A N 0.664 123.530 122.820 0.076 0.000 1.933 199 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 199 A C 2.271 179.813 177.584 -0.069 0.000 1.175 199 A CA 1.905 53.964 52.037 0.038 0.000 0.628 199 A CB -1.220 17.866 19.000 0.143 0.000 0.814 199 A HN 0.516 nan 8.150 nan 0.000 0.444 200 I N -0.387 120.148 120.570 -0.058 0.000 2.286 200 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 200 I C 2.144 178.193 176.117 -0.112 0.000 1.115 200 I CA 1.015 62.280 61.300 -0.059 0.000 1.392 200 I CB -0.216 37.764 38.000 -0.032 0.000 1.065 200 I HN 0.281 nan 8.210 nan 0.000 0.418 201 L N -0.064 121.044 121.223 -0.193 0.000 2.240 201 L HA -0.020 4.319 4.340 -0.001 0.000 0.211 201 L C 0.389 177.085 176.870 -0.291 0.000 1.106 201 L CA 0.828 55.531 54.840 -0.228 0.000 0.793 201 L CB -0.238 41.665 42.059 -0.260 0.000 0.927 201 L HN 0.303 nan 8.230 nan 0.000 0.446 202 N N 0.223 118.678 118.700 -0.408 0.000 2.765 202 N HA 0.155 4.894 4.740 -0.001 0.000 0.277 202 N C -1.940 173.504 175.510 -0.110 0.000 1.750 202 N CA -0.757 52.093 53.050 -0.333 0.000 0.827 202 N CB 1.097 39.148 38.487 -0.725 0.000 1.200 202 N HN 0.015 nan 8.380 nan 0.000 0.494 203 P HA -0.142 nan 4.420 nan 0.000 0.218 203 P C 0.634 177.976 177.300 0.070 0.000 1.146 203 P CA 1.311 64.421 63.100 0.017 0.000 0.813 203 P CB 0.502 32.202 31.700 0.001 0.000 0.778 204 K N -2.660 117.793 120.400 0.089 0.000 2.358 204 K HA 0.055 4.374 4.320 -0.001 0.000 0.197 204 K C 0.483 177.177 176.600 0.156 0.000 1.025 204 K CA -0.425 55.921 56.287 0.098 0.000 1.104 204 K CB -0.004 32.534 32.500 0.063 0.000 0.855 204 K HN 0.108 nan 8.250 nan 0.000 0.531 205 W N 2.418 123.740 121.300 0.036 0.000 2.190 205 W HA 0.086 4.745 4.660 -0.001 0.000 0.330 205 W C -0.286 176.304 176.519 0.119 0.000 1.299 205 W CA 0.298 57.701 57.345 0.097 0.000 1.215 205 W CB 0.557 30.122 29.460 0.175 0.000 1.147 205 W HN -0.146 nan 8.180 nan 0.000 0.563 206 R N 3.433 123.521 120.500 -0.687 0.000 2.651 206 R HA 0.054 4.393 4.340 -0.001 0.000 0.278 206 R C 1.069 176.535 176.300 -1.390 0.000 1.010 206 R CA -0.580 55.122 56.100 -0.663 0.000 0.896 206 R CB 1.910 32.009 30.300 -0.334 0.000 1.211 206 R HN 0.714 nan 8.270 nan 0.000 0.456 207 E N 1.361 120.964 120.200 -0.995 0.000 2.333 207 E HA -0.205 4.144 4.350 -0.001 0.000 0.198 207 E C 0.148 176.495 176.600 -0.422 0.000 1.007 207 E CA 1.351 57.290 56.400 -0.769 0.000 0.845 207 E CB 0.193 29.793 29.700 -0.167 0.000 0.766 207 E HN 0.534 nan 8.360 nan 0.000 0.507 208 E N 0.974 120.966 120.200 -0.347 0.000 2.153 208 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 208 E C 1.888 178.369 176.600 -0.198 0.000 0.988 208 E CA 1.525 57.805 56.400 -0.201 0.000 0.811 208 E CB -0.264 29.344 29.700 -0.154 0.000 0.746 208 E HN 0.404 nan 8.360 nan 0.000 0.466 209 M N -0.485 118.925 119.600 -0.317 0.000 2.346 209 M HA -0.145 4.334 4.480 -0.001 0.000 0.263 209 M C 1.813 178.062 176.300 -0.086 0.000 1.064 209 M CA 1.196 56.368 55.300 -0.214 0.000 1.083 209 M CB -0.237 32.173 32.600 -0.315 0.000 1.399 209 M HN 0.168 nan 8.290 nan 0.000 0.435 210 M N -0.140 119.414 119.600 -0.076 0.000 2.492 210 M HA 0.109 4.588 4.480 -0.001 0.000 0.262 210 M C 1.151 177.457 176.300 0.010 0.000 1.090 210 M CA 0.483 55.804 55.300 0.036 0.000 1.110 210 M CB -0.439 32.216 32.600 0.092 0.000 1.407 210 M HN 0.456 nan 8.290 nan 0.000 0.470 211 G N 0.000 108.785 108.800 -0.024 0.000 5.446 211 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 211 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 211 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925