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 2xtg_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVRL KPGKAG 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.293 177.300 -0.011 0.000 1.155 12 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 12 P CB 0.000 31.691 31.700 -0.016 0.000 0.726 13 K N 0.147 120.541 120.400 -0.010 0.000 1.986 13 K HA 0.091 4.411 4.320 -0.000 0.000 0.216 13 K C 1.502 178.096 176.600 -0.009 0.000 1.012 13 K CA 1.506 57.788 56.287 -0.009 0.000 1.025 13 K CB -1.348 31.147 32.500 -0.007 0.000 0.975 13 K HN 0.716 nan 8.250 nan 0.000 0.453 14 G N 2.472 111.266 108.800 -0.009 0.000 3.302 14 G HA2 0.156 4.116 3.960 -0.000 0.000 0.220 14 G HA3 0.156 4.116 3.960 -0.000 0.000 0.220 14 G C 0.605 175.498 174.900 -0.012 0.000 1.297 14 G CA 0.196 45.290 45.100 -0.009 0.000 1.213 14 G HN 0.194 nan 8.290 nan 0.000 0.508 15 V N -3.347 116.559 119.914 -0.013 0.000 3.406 15 V HA 0.919 5.039 4.120 -0.000 0.000 0.305 15 V C -0.000 176.086 176.094 -0.014 0.000 1.136 15 V CA -0.977 61.313 62.300 -0.016 0.000 1.011 15 V CB 1.971 33.783 31.823 -0.018 0.000 1.221 15 V HN -0.014 nan 8.190 nan 0.000 0.454 16 S N -0.174 115.518 115.700 -0.015 0.000 2.545 16 S HA 0.418 4.888 4.470 -0.000 0.000 0.259 16 S C -0.946 173.646 174.600 -0.014 0.000 1.092 16 S CA -0.444 57.749 58.200 -0.013 0.000 1.054 16 S CB 1.356 64.550 63.200 -0.011 0.000 1.146 16 S HN 0.837 nan 8.310 nan 0.000 0.447 17 V N 3.956 123.862 119.914 -0.013 0.000 2.270 17 V HA 0.288 4.408 4.120 -0.000 0.000 0.263 17 V C 0.745 176.832 176.094 -0.012 0.000 1.066 17 V CA -0.448 61.844 62.300 -0.013 0.000 0.857 17 V CB 0.228 32.043 31.823 -0.014 0.000 1.099 17 V HN 0.718 nan 8.190 nan 0.000 0.476 18 E N 2.283 122.476 120.200 -0.011 0.000 3.136 18 E HA 0.549 4.899 4.350 -0.000 0.000 0.271 18 E C -0.252 176.342 176.600 -0.010 0.000 1.454 18 E CA -0.030 56.364 56.400 -0.010 0.000 1.194 18 E CB 1.462 31.157 29.700 -0.009 0.000 1.175 18 E HN 0.381 nan 8.360 nan 0.000 0.726 19 V N -1.772 118.137 119.914 -0.009 0.000 3.080 19 V HA 0.847 4.967 4.120 -0.000 0.000 0.311 19 V C -0.550 175.540 176.094 -0.008 0.000 1.389 19 V CA -0.212 62.083 62.300 -0.009 0.000 1.049 19 V CB 1.587 33.405 31.823 -0.008 0.000 1.078 19 V HN 0.933 nan 8.190 nan 0.000 0.468 20 A N -0.406 122.410 122.820 -0.008 0.000 2.396 20 A HA 0.644 4.964 4.320 -0.000 0.000 0.291 20 A C -2.861 174.719 177.584 -0.007 0.000 1.021 20 A CA 0.089 52.122 52.037 -0.007 0.000 0.563 20 A CB -0.617 18.379 19.000 -0.006 0.000 1.507 20 A HN 0.559 nan 8.150 nan 0.000 0.646 21 P HA 0.101 nan 4.420 nan 0.000 0.205 21 P C 1.380 178.677 177.300 -0.006 0.000 1.203 21 P CA 2.278 65.375 63.100 -0.005 0.000 0.926 21 P CB 0.070 31.768 31.700 -0.004 0.000 0.767 22 G N -2.137 106.660 108.800 -0.005 0.000 2.848 22 G HA2 0.084 4.044 3.960 -0.000 0.000 0.213 22 G HA3 0.084 4.044 3.960 -0.000 0.000 0.213 22 G C 0.687 175.584 174.900 -0.006 0.000 1.101 22 G CA -0.117 44.980 45.100 -0.005 0.000 0.778 22 G HN 0.087 nan 8.290 nan 0.000 0.536 23 R N -0.478 120.019 120.500 -0.006 0.000 2.546 23 R HA 0.603 4.943 4.340 -0.000 0.000 0.266 23 R C -1.170 175.125 176.300 -0.009 0.000 1.086 23 R CA -0.381 55.715 56.100 -0.007 0.000 1.160 23 R CB 1.790 32.087 30.300 -0.006 0.000 1.138 23 R HN -0.047 nan 8.270 nan 0.000 0.567 24 V N 2.273 122.181 119.914 -0.010 0.000 2.568 24 V HA 0.155 4.275 4.120 -0.000 0.000 0.276 24 V C -0.686 175.401 176.094 -0.012 0.000 1.002 24 V CA -0.848 61.444 62.300 -0.012 0.000 0.879 24 V CB 1.391 33.205 31.823 -0.014 0.000 1.040 24 V HN 0.659 nan 8.190 nan 0.000 0.457 25 K N 2.608 123.001 120.400 -0.012 0.000 2.295 25 K HA 0.652 4.972 4.320 -0.000 0.000 0.270 25 K C -0.631 175.961 176.600 -0.014 0.000 1.011 25 K CA -0.331 55.948 56.287 -0.012 0.000 0.953 25 K CB 1.755 34.249 32.500 -0.010 0.000 0.956 25 K HN 0.368 nan 8.250 nan 0.000 0.477 26 V N 3.716 123.621 119.914 -0.016 0.000 2.498 26 V HA 0.127 4.247 4.120 -0.000 0.000 0.283 26 V C -1.012 175.070 176.094 -0.020 0.000 1.015 26 V CA -0.861 61.427 62.300 -0.019 0.000 0.867 26 V CB 1.267 33.076 31.823 -0.023 0.000 1.025 26 V HN 0.665 nan 8.190 nan 0.000 0.441 27 K N 3.543 123.933 120.400 -0.017 0.000 2.262 27 K HA 0.724 5.044 4.320 -0.000 0.000 0.282 27 K C 0.436 177.025 176.600 -0.019 0.000 1.066 27 K CA -0.145 56.132 56.287 -0.016 0.000 0.901 27 K CB 1.996 34.489 32.500 -0.012 0.000 1.089 27 K HN 0.757 nan 8.250 nan 0.000 0.476 28 G N 2.417 111.204 108.800 -0.022 0.000 3.022 28 G HA2 0.338 4.298 3.960 -0.000 0.000 0.284 28 G HA3 0.338 4.298 3.960 -0.000 0.000 0.284 28 G C -2.233 172.654 174.900 -0.021 0.000 1.375 28 G CA -1.114 43.971 45.100 -0.025 0.000 0.902 28 G HN 0.229 nan 8.290 nan 0.000 0.538 29 P HA 0.020 nan 4.420 nan 0.000 0.215 29 P C 1.652 178.948 177.300 -0.008 0.000 1.157 29 P CA 1.062 64.155 63.100 -0.011 0.000 0.859 29 P CB 0.292 31.986 31.700 -0.008 0.000 0.786 30 K N -0.809 119.576 120.400 -0.025 0.000 2.155 30 K HA 0.202 4.522 4.320 -0.000 0.000 0.203 30 K C 1.392 177.985 176.600 -0.012 0.000 1.052 30 K CA 1.112 57.388 56.287 -0.019 0.000 0.948 30 K CB -0.578 31.869 32.500 -0.088 0.000 0.728 30 K HN 0.293 nan 8.250 nan 0.000 0.448 31 G N 0.278 109.064 108.800 -0.024 0.000 2.324 31 G HA2 0.037 3.997 3.960 -0.000 0.000 0.293 31 G HA3 0.037 3.997 3.960 -0.000 0.000 0.293 31 G C -1.830 173.057 174.900 -0.022 0.000 1.297 31 G CA -0.851 44.239 45.100 -0.016 0.000 0.853 31 G HN -0.008 nan 8.290 nan 0.000 0.535 32 E N -0.742 119.449 120.200 -0.016 0.000 2.242 32 E HA 0.654 5.004 4.350 -0.000 0.000 0.275 32 E C -0.562 176.027 176.600 -0.018 0.000 1.002 32 E CA -0.608 55.782 56.400 -0.017 0.000 0.841 32 E CB 1.120 30.812 29.700 -0.012 0.000 1.109 32 E HN 0.384 nan 8.360 nan 0.000 0.394 33 L N 3.200 124.411 121.223 -0.020 0.000 2.362 33 L HA 0.378 4.718 4.340 -0.000 0.000 0.275 33 L C -0.343 176.518 176.870 -0.015 0.000 0.998 33 L CA -0.761 54.068 54.840 -0.018 0.000 0.820 33 L CB 1.800 43.845 42.059 -0.023 0.000 1.270 33 L HN 0.429 nan 8.230 nan 0.000 0.415 34 E N 3.404 123.597 120.200 -0.011 0.000 2.028 34 E HA 0.204 4.554 4.350 -0.000 0.000 0.266 34 E C -0.878 175.716 176.600 -0.009 0.000 0.962 34 E CA -0.345 56.050 56.400 -0.010 0.000 0.784 34 E CB 2.075 31.771 29.700 -0.007 0.000 1.114 34 E HN 0.215 nan 8.360 nan 0.000 0.414 35 V N 6.626 126.533 119.914 -0.011 0.000 2.322 35 V HA 0.129 4.249 4.120 -0.000 0.000 0.258 35 V C -1.882 174.207 176.094 -0.009 0.000 1.074 35 V CA -1.524 60.770 62.300 -0.011 0.000 0.909 35 V CB 0.635 32.450 31.823 -0.014 0.000 1.090 35 V HN 0.389 nan 8.190 nan 0.000 0.486 36 P HA 0.214 nan 4.420 nan 0.000 0.275 36 P C -0.614 176.684 177.300 -0.004 0.000 1.276 36 P CA 0.281 63.379 63.100 -0.004 0.000 0.782 36 P CB 1.300 32.999 31.700 -0.001 0.000 0.851 37 V N 2.300 122.211 119.914 -0.005 0.000 3.113 37 V HA 0.500 4.620 4.120 -0.000 0.000 0.316 37 V C 0.664 176.756 176.094 -0.002 0.000 1.125 37 V CA -0.835 61.462 62.300 -0.005 0.000 1.026 37 V CB 1.807 33.624 31.823 -0.009 0.000 1.080 37 V HN 0.527 nan 8.190 nan 0.000 0.444 38 S N 0.512 116.212 115.700 -0.000 0.000 2.646 38 S HA 0.444 4.914 4.470 -0.000 0.000 0.276 38 S C -2.031 172.564 174.600 -0.008 0.000 1.222 38 S CA -1.297 56.903 58.200 0.000 0.000 1.014 38 S CB 1.290 64.496 63.200 0.010 0.000 0.991 38 S HN 0.641 nan 8.310 nan 0.000 0.533 39 P HA 0.089 nan 4.420 nan 0.000 0.259 39 P C -0.537 176.740 177.300 -0.038 0.000 1.307 39 P CA 0.414 63.503 63.100 -0.019 0.000 0.768 39 P CB -0.036 31.657 31.700 -0.013 0.000 1.199 40 E N -0.052 120.122 120.200 -0.044 0.000 2.325 40 E HA 0.240 4.590 4.350 -0.000 0.000 0.295 40 E C 0.595 177.148 176.600 -0.078 0.000 1.461 40 E CA -0.034 56.312 56.400 -0.090 0.000 1.698 40 E CB 0.268 29.930 29.700 -0.064 0.000 1.496 40 E HN 0.210 nan 8.360 nan 0.000 0.474 41 M N -0.823 118.739 119.600 -0.063 0.000 1.345 41 M HA 0.067 4.547 4.480 -0.000 0.000 0.173 41 M C -0.981 175.302 176.300 -0.028 0.000 1.332 41 M CA 0.744 56.022 55.300 -0.036 0.000 0.580 41 M CB 0.557 33.152 32.600 -0.009 0.000 1.700 41 M HN 0.060 nan 8.290 nan 0.000 0.647 42 R N 1.470 121.957 120.500 -0.021 0.000 2.926 42 R HA 0.001 4.341 4.340 -0.000 0.000 0.276 42 R C -1.299 174.995 176.300 -0.011 0.000 0.997 42 R CA 0.499 56.590 56.100 -0.016 0.000 0.652 42 R CB -1.940 28.349 30.300 -0.018 0.000 1.413 42 R HN 0.929 nan 8.270 nan 0.000 0.405 43 V N -0.581 119.326 119.914 -0.011 0.000 2.863 43 V HA 0.860 4.980 4.120 -0.000 0.000 0.307 43 V C 0.819 176.908 176.094 -0.009 0.000 1.061 43 V CA -0.357 61.938 62.300 -0.009 0.000 1.024 43 V CB 2.004 33.820 31.823 -0.011 0.000 1.049 43 V HN 0.133 nan 8.190 nan 0.000 0.471 44 V N 1.373 121.282 119.914 -0.008 0.000 3.145 44 V HA 0.412 4.532 4.120 -0.000 0.000 0.311 44 V C 0.467 176.556 176.094 -0.008 0.000 1.238 44 V CA -0.593 61.702 62.300 -0.008 0.000 1.066 44 V CB 1.874 33.694 31.823 -0.006 0.000 1.144 44 V HN 0.731 nan 8.190 nan 0.000 0.465 45 V N 1.014 120.923 119.914 -0.008 0.000 2.670 45 V HA 0.050 4.170 4.120 -0.000 0.000 0.344 45 V C 0.753 176.844 176.094 -0.006 0.000 1.648 45 V CA -0.060 62.235 62.300 -0.008 0.000 1.673 45 V CB -1.984 29.834 31.823 -0.008 0.000 1.382 45 V HN 0.896 nan 8.190 nan 0.000 0.503 46 E N 1.931 122.128 120.200 -0.005 0.000 2.244 46 E HA -0.042 4.308 4.350 -0.000 0.000 0.243 46 E C 0.456 177.054 176.600 -0.003 0.000 1.250 46 E CA 0.345 56.743 56.400 -0.003 0.000 0.988 46 E CB -0.436 29.263 29.700 -0.001 0.000 1.095 46 E HN 0.834 nan 8.360 nan 0.000 0.454 47 E N 0.247 120.445 120.200 -0.003 0.000 2.973 47 E HA -0.296 4.054 4.350 -0.000 0.000 0.318 47 E C 1.130 177.728 176.600 -0.004 0.000 1.406 47 E CA 0.910 57.308 56.400 -0.003 0.000 1.522 47 E CB -1.590 28.108 29.700 -0.002 0.000 1.856 47 E HN 0.501 nan 8.360 nan 0.000 0.541 48 G N 0.890 109.687 108.800 -0.004 0.000 2.813 48 G HA2 0.067 4.027 3.960 -0.000 0.000 0.208 48 G HA3 0.067 4.027 3.960 -0.000 0.000 0.208 48 G C 1.032 175.927 174.900 -0.007 0.000 1.395 48 G CA 2.178 47.275 45.100 -0.005 0.000 0.849 48 G HN 0.567 nan 8.290 nan 0.000 0.617 49 V N -1.287 118.622 119.914 -0.008 0.000 3.923 49 V HA 0.511 4.631 4.120 -0.000 0.000 0.264 49 V C 0.799 176.886 176.094 -0.011 0.000 0.897 49 V CA -0.745 61.549 62.300 -0.011 0.000 0.882 49 V CB -0.043 31.772 31.823 -0.012 0.000 1.206 49 V HN 0.239 nan 8.190 nan 0.000 0.396 50 V N -0.210 119.695 119.914 -0.015 0.000 2.994 50 V HA 0.571 4.691 4.120 -0.000 0.000 0.318 50 V C 0.096 176.181 176.094 -0.015 0.000 1.085 50 V CA -0.873 61.418 62.300 -0.015 0.000 0.998 50 V CB 1.683 33.495 31.823 -0.018 0.000 1.063 50 V HN 0.808 nan 8.190 nan 0.000 0.447 51 R N 0.566 121.059 120.500 -0.012 0.000 2.787 51 R HA 0.815 5.155 4.340 -0.000 0.000 0.271 51 R C -1.594 174.696 176.300 -0.015 0.000 0.993 51 R CA -0.724 55.370 56.100 -0.009 0.000 0.993 51 R CB 2.090 32.393 30.300 0.005 0.000 1.155 51 R HN 0.420 nan 8.270 nan 0.000 0.486 52 V N 2.148 122.052 119.914 -0.018 0.000 2.670 52 V HA 0.084 4.204 4.120 -0.000 0.000 0.258 52 V C -0.154 175.967 176.094 0.044 0.000 0.906 52 V CA -0.451 61.833 62.300 -0.028 0.000 0.887 52 V CB 0.974 32.735 31.823 -0.103 0.000 1.059 52 V HN 0.643 nan 8.190 nan 0.000 0.484 53 E N 2.964 123.224 120.200 0.101 0.000 3.570 53 E HA 0.560 4.910 4.350 -0.000 0.000 0.298 53 E C 0.090 176.804 176.600 0.190 0.000 1.489 53 E CA -0.337 56.172 56.400 0.182 0.000 1.457 53 E CB 0.893 30.639 29.700 0.077 0.000 1.247 53 E HN 0.689 nan 8.360 nan 0.000 0.778 54 R N -1.261 119.297 120.500 0.096 0.000 2.579 54 R HA 0.336 4.676 4.340 -0.000 0.000 0.260 54 R C -2.290 173.983 176.300 -0.046 0.000 1.103 54 R CA -1.095 55.021 56.100 0.027 0.000 0.942 54 R CB 0.204 30.548 30.300 0.074 0.000 1.251 54 R HN 0.173 nan 8.270 nan 0.000 0.450 55 P HA -0.307 nan 4.420 nan 0.000 0.212 55 P C 0.122 177.416 177.300 -0.011 0.000 0.886 55 P CA 1.591 64.612 63.100 -0.133 0.000 1.017 55 P CB -0.189 31.312 31.700 -0.332 0.000 0.686 56 S N -1.290 114.490 115.700 0.134 0.000 2.677 56 S HA 0.251 4.721 4.470 -0.000 0.000 0.290 56 S C 0.468 175.201 174.600 0.222 0.000 1.124 56 S CA -0.581 57.764 58.200 0.242 0.000 1.017 56 S CB 0.638 63.992 63.200 0.256 0.000 1.215 56 S HN 0.087 nan 8.310 nan 0.000 0.524 57 D N 0.514 120.976 120.400 0.104 0.000 2.593 57 D HA 0.295 4.935 4.640 -0.000 0.000 0.241 57 D C -0.185 176.097 176.300 -0.030 0.000 1.257 57 D CA -0.075 53.942 54.000 0.029 0.000 0.828 57 D CB 0.236 41.033 40.800 -0.005 0.000 1.049 57 D HN 0.552 nan 8.370 nan 0.000 0.490 58 E N 0.367 120.491 120.200 -0.127 0.000 2.435 58 E HA 0.092 4.442 4.350 -0.000 0.000 0.256 58 E C 1.256 177.773 176.600 -0.138 0.000 1.245 58 E CA -0.220 56.052 56.400 -0.213 0.000 0.989 58 E CB 1.463 30.885 29.700 -0.462 0.000 0.983 58 E HN -0.050 nan 8.360 nan 0.000 0.480 59 R N 0.616 121.053 120.500 -0.105 0.000 2.081 59 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 59 R C 2.267 178.549 176.300 -0.029 0.000 1.131 59 R CA 1.578 57.650 56.100 -0.047 0.000 0.960 59 R CB 0.002 30.280 30.300 -0.036 0.000 0.856 59 R HN 0.452 nan 8.270 nan 0.000 0.436 60 R N -0.768 119.689 120.500 -0.072 0.000 2.143 60 R HA -0.244 4.096 4.340 -0.000 0.000 0.239 60 R C 2.190 178.570 176.300 0.133 0.000 1.126 60 R CA 2.319 58.422 56.100 0.005 0.000 0.927 60 R CB -1.127 29.154 30.300 -0.031 0.000 0.860 60 R HN 0.556 nan 8.270 nan 0.000 0.433 61 H N 0.515 119.596 119.070 0.019 0.000 2.267 61 H HA -0.081 4.475 4.556 0.000 0.000 0.297 61 H C 2.308 177.661 175.328 0.041 0.000 1.080 61 H CA 1.165 57.230 56.048 0.027 0.000 1.278 61 H CB -0.086 29.682 29.762 0.009 0.000 1.365 61 H HN 0.188 nan 8.280 nan 0.000 0.489 62 K N 0.572 121.053 120.400 0.135 0.000 2.089 62 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 62 K C 2.568 179.244 176.600 0.127 0.000 1.048 62 K CA 1.815 58.143 56.287 0.068 0.000 0.926 62 K CB -0.083 32.431 32.500 0.023 0.000 0.714 62 K HN 0.133 nan 8.250 nan 0.000 0.448 63 S N 1.106 116.869 115.700 0.104 0.000 2.357 63 S HA -0.042 4.428 4.470 -0.000 0.000 0.221 63 S C 1.931 176.592 174.600 0.100 0.000 1.031 63 S CA 0.877 59.131 58.200 0.091 0.000 0.982 63 S CB -0.188 63.048 63.200 0.059 0.000 0.853 63 S HN 0.187 nan 8.310 nan 0.000 0.458 64 L N 1.167 122.457 121.223 0.111 0.000 2.043 64 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 64 L C 1.631 178.553 176.870 0.087 0.000 1.075 64 L CA 0.961 55.854 54.840 0.089 0.000 0.752 64 L CB -0.897 41.218 42.059 0.093 0.000 0.891 64 L HN 0.482 nan 8.230 nan 0.000 0.432 65 H N 0.243 119.331 119.070 0.030 0.000 2.790 65 H HA 0.142 4.698 4.556 -0.000 0.000 0.358 65 H C 1.042 176.379 175.328 0.015 0.000 1.103 65 H CA 1.050 57.108 56.048 0.017 0.000 1.426 65 H CB 1.193 30.968 29.762 0.022 0.000 1.424 65 H HN 0.256 nan 8.280 nan 0.000 0.599 66 G N 4.151 112.613 108.800 -0.565 0.000 3.909 66 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.218 66 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.218 66 G C 1.257 176.083 174.900 -0.124 0.000 1.404 66 G CA 0.636 45.562 45.100 -0.290 0.000 0.905 66 G HN 0.660 nan 8.290 nan 0.000 0.589 67 L N 1.393 122.584 121.223 -0.053 0.000 1.991 67 L HA -0.068 4.272 4.340 -0.000 0.000 0.221 67 L C 2.996 179.840 176.870 -0.043 0.000 1.079 67 L CA 3.965 58.790 54.840 -0.024 0.000 0.778 67 L CB -1.081 40.979 42.059 0.002 0.000 0.893 67 L HN 0.576 nan 8.230 nan 0.000 0.437 68 T N -0.774 113.747 114.554 -0.055 0.000 2.643 68 T HA -0.255 4.095 4.350 -0.000 0.000 0.264 68 T C 1.926 176.577 174.700 -0.081 0.000 1.045 68 T CA 1.483 63.549 62.100 -0.058 0.000 1.155 68 T CB -0.475 68.361 68.868 -0.054 0.000 0.863 68 T HN 0.350 nan 8.240 nan 0.000 0.420 69 R N 0.682 121.100 120.500 -0.136 0.000 2.350 69 R HA -0.152 4.188 4.340 -0.000 0.000 0.246 69 R C 1.315 177.561 176.300 -0.090 0.000 1.182 69 R CA 1.495 57.507 56.100 -0.146 0.000 1.030 69 R CB -0.184 29.960 30.300 -0.259 0.000 0.861 69 R HN 0.358 nan 8.270 nan 0.000 0.483 70 T N -0.932 113.580 114.554 -0.070 0.000 2.989 70 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 70 T C 1.244 175.923 174.700 -0.034 0.000 0.981 70 T CA -0.258 61.815 62.100 -0.045 0.000 0.980 70 T CB 0.198 69.044 68.868 -0.036 0.000 1.133 70 T HN 0.032 nan 8.240 nan 0.000 0.489 71 L N 1.399 122.602 121.223 -0.033 0.000 2.265 71 L HA -0.005 4.335 4.340 -0.000 0.000 0.215 71 L C 1.888 178.742 176.870 -0.027 0.000 1.117 71 L CA 0.856 55.682 54.840 -0.024 0.000 0.782 71 L CB -0.445 41.602 42.059 -0.020 0.000 0.914 71 L HN 0.240 nan 8.230 nan 0.000 0.441 72 I N -0.373 120.178 120.570 -0.032 0.000 2.086 72 I HA -0.245 3.925 4.170 -0.000 0.000 0.233 72 I C 2.736 178.834 176.117 -0.031 0.000 1.060 72 I CA 1.501 62.782 61.300 -0.032 0.000 1.326 72 I CB -1.767 36.211 38.000 -0.037 0.000 1.067 72 I HN 0.205 nan 8.210 nan 0.000 0.398 73 A N 1.353 124.153 122.820 -0.034 0.000 2.001 73 A HA -0.300 4.020 4.320 -0.000 0.000 0.224 73 A C 2.070 179.635 177.584 -0.030 0.000 1.203 73 A CA 2.502 54.521 52.037 -0.031 0.000 0.667 73 A CB -1.042 17.940 19.000 -0.030 0.000 0.823 73 A HN 0.603 nan 8.150 nan 0.000 0.473 74 N N -0.477 118.205 118.700 -0.030 0.000 2.300 74 N HA 0.002 4.742 4.740 -0.000 0.000 0.179 74 N C 1.875 177.364 175.510 -0.035 0.000 1.016 74 N CA 1.275 54.306 53.050 -0.030 0.000 0.876 74 N CB -0.380 38.092 38.487 -0.024 0.000 0.979 74 N HN 0.531 nan 8.380 nan 0.000 0.432 75 A N 0.763 123.564 122.820 -0.032 0.000 2.014 75 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 75 A C 2.416 179.977 177.584 -0.038 0.000 1.163 75 A CA 0.705 52.722 52.037 -0.033 0.000 0.652 75 A CB -0.309 18.675 19.000 -0.027 0.000 0.808 75 A HN 0.046 nan 8.150 nan 0.000 0.449 76 V N 0.267 120.159 119.914 -0.037 0.000 2.251 76 V HA -0.198 3.922 4.120 -0.000 0.000 0.237 76 V C 2.132 178.198 176.094 -0.047 0.000 1.040 76 V CA 2.050 64.327 62.300 -0.037 0.000 1.005 76 V CB -0.719 31.085 31.823 -0.032 0.000 0.645 76 V HN 0.497 nan 8.190 nan 0.000 0.458 77 K N 0.709 121.080 120.400 -0.048 0.000 2.520 77 K HA -0.105 4.215 4.320 -0.000 0.000 0.197 77 K C 1.804 178.351 176.600 -0.088 0.000 1.043 77 K CA 1.020 57.271 56.287 -0.059 0.000 0.944 77 K CB -0.503 31.968 32.500 -0.047 0.000 0.770 77 K HN 0.585 nan 8.250 nan 0.000 0.480 78 G N 0.745 109.494 108.800 -0.084 0.000 2.650 78 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.214 78 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.214 78 G C 1.324 176.143 174.900 -0.136 0.000 1.136 78 G CA 0.634 45.670 45.100 -0.107 0.000 0.789 78 G HN 0.290 nan 8.290 nan 0.000 0.536 79 V N -1.767 118.082 119.914 -0.109 0.000 3.635 79 V HA 0.288 4.408 4.120 -0.000 0.000 0.266 79 V C 1.351 177.384 176.094 -0.102 0.000 1.316 79 V CA 0.914 63.155 62.300 -0.098 0.000 1.060 79 V CB 0.362 32.149 31.823 -0.060 0.000 0.820 79 V HN 0.269 nan 8.190 nan 0.000 0.447 80 S N 0.974 116.611 115.700 -0.105 0.000 2.979 80 S HA 0.376 4.846 4.470 -0.000 0.000 0.210 80 S C 0.119 174.644 174.600 -0.124 0.000 1.364 80 S CA -0.118 58.030 58.200 -0.086 0.000 1.208 80 S CB -1.057 62.111 63.200 -0.055 0.000 1.167 80 S HN 0.675 nan 8.310 nan 0.000 0.519 81 E N 0.096 120.166 120.200 -0.216 0.000 2.811 81 E HA -0.160 4.190 4.350 -0.000 0.000 0.150 81 E C 0.263 176.646 176.600 -0.361 0.000 1.823 81 E CA 0.549 56.730 56.400 -0.365 0.000 0.661 81 E CB -1.461 28.211 29.700 -0.046 0.000 1.086 81 E HN 0.830 nan 8.360 nan 0.000 0.354 82 G N 1.231 109.715 108.800 -0.525 0.000 4.864 82 G HA2 0.357 4.317 3.960 -0.000 0.000 0.280 82 G HA3 0.357 4.317 3.960 -0.000 0.000 0.280 82 G C 0.317 175.092 174.900 -0.209 0.000 1.239 82 G CA -0.535 44.400 45.100 -0.276 0.000 0.951 82 G HN 0.269 nan 8.290 nan 0.000 0.583 83 Y N 1.339 121.642 120.300 0.006 0.000 2.385 83 Y HA 0.285 4.835 4.550 -0.000 0.000 0.214 83 Y C 1.779 177.681 175.900 0.003 0.000 0.957 83 Y CA 0.781 58.888 58.100 0.011 0.000 0.957 83 Y CB -1.143 37.328 38.460 0.018 0.000 0.991 83 Y HN 0.633 nan 8.280 nan 0.000 0.522 84 S N -0.116 115.749 115.700 0.276 0.000 3.986 84 S HA -0.140 4.330 4.470 -0.000 0.000 0.642 84 S C -0.625 174.009 174.600 0.056 0.000 1.599 84 S CA 0.108 58.380 58.200 0.120 0.000 1.760 84 S CB -1.026 62.218 63.200 0.074 0.000 0.326 84 S HN 1.292 nan 8.310 nan 0.000 1.784 85 K N 0.340 120.744 120.400 0.006 0.000 7.314 85 K HA -0.163 4.157 4.320 -0.000 0.000 0.694 85 K C -0.702 175.865 176.600 -0.055 0.000 2.568 85 K CA 1.679 57.938 56.287 -0.048 0.000 1.889 85 K CB -1.188 31.267 32.500 -0.075 0.000 2.060 85 K HN 1.387 nan 8.250 nan 0.000 0.284 86 E N 5.173 125.327 120.200 -0.077 0.000 2.446 86 E HA 0.628 4.978 4.350 -0.000 0.000 0.276 86 E C -1.061 175.508 176.600 -0.053 0.000 0.969 86 E CA -0.918 55.446 56.400 -0.060 0.000 0.800 86 E CB 1.347 31.029 29.700 -0.030 0.000 1.341 86 E HN 0.438 nan 8.360 nan 0.000 0.460 87 L N 1.550 122.764 121.223 -0.015 0.000 2.381 87 L HA 0.378 4.718 4.340 -0.000 0.000 0.274 87 L C -0.525 176.389 176.870 0.072 0.000 0.988 87 L CA -1.145 53.727 54.840 0.053 0.000 0.824 87 L CB 1.691 43.791 42.059 0.068 0.000 1.263 87 L HN 0.397 nan 8.230 nan 0.000 0.410 88 L N 4.501 125.794 121.223 0.117 0.000 2.305 88 L HA 0.387 4.727 4.340 -0.000 0.000 0.281 88 L C -0.125 176.839 176.870 0.157 0.000 1.085 88 L CA -0.273 54.626 54.840 0.098 0.000 0.813 88 L CB 1.402 43.499 42.059 0.063 0.000 1.157 88 L HN 0.481 nan 8.230 nan 0.000 0.436 89 I N 2.931 123.574 120.570 0.123 0.000 2.354 89 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 89 I C -0.159 176.023 176.117 0.108 0.000 1.007 89 I CA -0.330 61.066 61.300 0.160 0.000 1.167 89 I CB 0.809 38.901 38.000 0.154 0.000 1.320 89 I HN 0.283 nan 8.210 nan 0.000 0.458 90 K N 4.738 125.204 120.400 0.110 0.000 2.177 90 K HA 0.952 5.272 4.320 -0.000 0.000 0.238 90 K C 0.400 176.921 176.600 -0.131 0.000 1.015 90 K CA -0.114 56.169 56.287 -0.006 0.000 0.922 90 K CB 1.056 33.531 32.500 -0.041 0.000 1.127 90 K HN 1.051 nan 8.250 nan 0.000 0.469 91 G N -0.742 107.939 108.800 -0.199 0.000 2.280 91 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.277 91 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.277 91 G C 0.075 174.836 174.900 -0.232 0.000 1.288 91 G CA -0.360 44.501 45.100 -0.399 0.000 1.075 91 G HN 0.390 nan 8.290 nan 0.000 0.480 92 I N 0.251 120.683 120.570 -0.230 0.000 5.604 92 I HA 0.454 4.624 4.170 -0.000 0.000 0.236 92 I C 2.271 178.491 176.117 0.170 0.000 0.847 92 I CA 0.184 61.477 61.300 -0.012 0.000 2.148 92 I CB -0.175 37.826 38.000 0.001 0.000 1.448 92 I HN 0.718 nan 8.210 nan 0.000 0.484 93 G N 1.120 110.085 108.800 0.274 0.000 3.325 93 G HA2 0.102 4.062 3.960 -0.000 0.000 0.242 93 G HA3 0.102 4.062 3.960 -0.000 0.000 0.242 93 G C -0.735 174.317 174.900 0.252 0.000 1.120 93 G CA 0.182 45.407 45.100 0.208 0.000 1.778 93 G HN 0.123 nan 8.290 nan 0.000 0.610 94 Y N 0.459 120.745 120.300 -0.022 0.000 2.387 94 Y HA 0.698 5.248 4.550 -0.000 0.000 0.336 94 Y C 0.811 176.704 175.900 -0.011 0.000 1.067 94 Y CA -1.657 56.430 58.100 -0.021 0.000 1.114 94 Y CB 1.529 39.977 38.460 -0.020 0.000 1.208 94 Y HN 0.503 nan 8.280 nan 0.000 0.458 95 R N 0.532 121.078 120.500 0.076 0.000 3.012 95 R HA 0.813 5.153 4.340 -0.000 0.000 0.287 95 R C -2.105 174.204 176.300 0.015 0.000 0.990 95 R CA -1.115 55.016 56.100 0.051 0.000 0.839 95 R CB 0.580 30.904 30.300 0.039 0.000 1.317 95 R HN 0.674 nan 8.270 nan 0.000 0.518 96 A N 0.953 123.782 122.820 0.016 0.000 2.337 96 A HA 0.717 5.037 4.320 -0.000 0.000 0.329 96 A C -0.378 177.213 177.584 0.011 0.000 1.146 96 A CA -0.848 51.193 52.037 0.008 0.000 0.800 96 A CB 1.565 20.567 19.000 0.003 0.000 1.220 96 A HN 0.706 nan 8.150 nan 0.000 0.472 97 R N 2.853 123.361 120.500 0.014 0.000 2.795 97 R HA 0.204 4.544 4.340 -0.000 0.000 0.320 97 R C -0.733 175.583 176.300 0.026 0.000 1.223 97 R CA -0.632 55.477 56.100 0.016 0.000 1.305 97 R CB -0.074 30.230 30.300 0.006 0.000 1.318 97 R HN 0.812 nan 8.270 nan 0.000 0.636 98 L N 1.859 123.107 121.223 0.041 0.000 3.409 98 L HA -0.145 4.195 4.340 -0.000 0.000 0.366 98 L C -1.091 175.807 176.870 0.047 0.000 0.947 98 L CA 1.078 55.956 54.840 0.063 0.000 0.866 98 L CB 0.163 42.266 42.059 0.074 0.000 1.397 98 L HN 0.072 nan 8.230 nan 0.000 0.622 99 V N 8.011 127.953 119.914 0.048 0.000 2.258 99 V HA 0.644 4.764 4.120 -0.000 0.000 0.258 99 V C 1.171 177.281 176.094 0.028 0.000 1.121 99 V CA 0.467 62.785 62.300 0.030 0.000 0.942 99 V CB -0.541 31.296 31.823 0.025 0.000 1.170 99 V HN 1.337 nan 8.190 nan 0.000 0.487 100 G N 5.136 113.948 108.800 0.020 0.000 2.525 100 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 100 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 100 G C 0.526 175.433 174.900 0.011 0.000 1.238 100 G CA 0.242 45.349 45.100 0.010 0.000 0.926 100 G HN 0.533 nan 8.290 nan 0.000 0.574 101 R N 0.788 121.280 120.500 -0.012 0.000 2.320 101 R HA 0.469 4.809 4.340 -0.000 0.000 0.211 101 R C 1.173 177.442 176.300 -0.052 0.000 0.931 101 R CA 0.729 56.807 56.100 -0.037 0.000 1.071 101 R CB -0.198 30.062 30.300 -0.068 0.000 1.025 101 R HN 0.836 nan 8.270 nan 0.000 0.495 102 A N 0.858 123.680 122.820 0.003 0.000 2.312 102 A HA 0.417 4.737 4.320 -0.000 0.000 0.328 102 A C -1.049 176.636 177.584 0.168 0.000 1.158 102 A CA -0.607 51.463 52.037 0.055 0.000 0.821 102 A CB 0.946 19.965 19.000 0.031 0.000 1.170 102 A HN 0.152 nan 8.150 nan 0.000 0.490 103 L N 1.521 122.935 121.223 0.318 0.000 2.272 103 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 103 L C 0.010 176.963 176.870 0.137 0.000 1.032 103 L CA 0.057 55.057 54.840 0.266 0.000 0.810 103 L CB 1.101 43.368 42.059 0.348 0.000 1.205 103 L HN 0.767 nan 8.230 nan 0.000 0.422 104 E N 6.718 126.966 120.200 0.080 0.000 2.187 104 E HA 0.509 4.859 4.350 -0.000 0.000 0.268 104 E C -1.947 174.667 176.600 0.023 0.000 0.896 104 E CA -0.676 55.753 56.400 0.048 0.000 0.766 104 E CB 1.618 31.337 29.700 0.033 0.000 1.142 104 E HN 0.746 nan 8.360 nan 0.000 0.408 105 L N 1.172 122.403 121.223 0.013 0.000 2.422 105 L HA 0.680 5.020 4.340 -0.000 0.000 0.264 105 L C -0.592 176.251 176.870 -0.046 0.000 0.984 105 L CA -0.860 53.970 54.840 -0.016 0.000 0.819 105 L CB 2.010 44.059 42.059 -0.016 0.000 1.330 105 L HN 0.487 nan 8.230 nan 0.000 0.410 106 T N 0.112 114.610 114.554 -0.094 0.000 2.758 106 T HA 0.628 4.978 4.350 -0.000 0.000 0.285 106 T C -0.038 174.439 174.700 -0.372 0.000 0.981 106 T CA -0.413 61.596 62.100 -0.151 0.000 0.965 106 T CB 1.247 70.051 68.868 -0.106 0.000 0.927 106 T HN 1.024 nan 8.240 nan 0.000 0.448 107 V N 0.288 119.884 119.914 -0.529 0.000 2.666 107 V HA 0.755 4.875 4.120 -0.000 0.000 0.269 107 V C 0.931 176.387 176.094 -1.064 0.000 0.926 107 V CA -0.079 61.483 62.300 -1.230 0.000 1.035 107 V CB -0.310 30.964 31.823 -0.916 0.000 1.099 107 V HN 1.451 nan 8.190 nan 0.000 0.519 108 G N 1.942 110.348 108.800 -0.656 0.000 4.365 108 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.214 108 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.214 108 G C -0.086 174.723 174.900 -0.152 0.000 1.450 108 G CA 0.184 45.080 45.100 -0.340 0.000 0.937 108 G HN 0.865 nan 8.290 nan 0.000 0.625 109 F N 3.136 123.046 119.950 -0.066 0.000 2.568 109 F HA 0.261 4.788 4.527 -0.000 0.000 0.394 109 F C 1.856 177.660 175.800 0.006 0.000 1.032 109 F CA 0.327 58.316 58.000 -0.018 0.000 1.242 109 F CB 0.092 39.085 39.000 -0.011 0.000 0.966 109 F HN 0.472 nan 8.300 nan 0.000 0.560 110 S N 1.955 117.807 115.700 0.253 0.000 3.593 110 S HA 0.247 4.717 4.470 -0.000 0.000 0.224 110 S C -0.548 174.228 174.600 0.293 0.000 1.333 110 S CA -0.113 58.199 58.200 0.186 0.000 1.164 110 S CB -1.032 62.252 63.200 0.139 0.000 1.281 110 S HN 0.730 nan 8.310 nan 0.000 0.457 111 H N 0.347 119.463 119.070 0.075 0.000 3.027 111 H HA 0.255 4.811 4.556 0.000 0.000 0.290 111 H C -2.871 172.493 175.328 0.060 0.000 1.190 111 H CA -0.759 55.318 56.048 0.047 0.000 1.637 111 H CB 0.944 30.722 29.762 0.027 0.000 2.214 111 H HN 0.134 nan 8.280 nan 0.000 0.451 112 P HA 0.056 nan 4.420 nan 0.000 0.269 112 P C -0.563 176.780 177.300 0.071 0.000 1.211 112 P CA -0.123 62.977 63.100 0.001 0.000 0.781 112 P CB 0.996 32.658 31.700 -0.063 0.000 0.877 113 V N 1.875 121.831 119.914 0.071 0.000 2.581 113 V HA 0.336 4.456 4.120 -0.000 0.000 0.303 113 V C 0.464 176.600 176.094 0.070 0.000 1.041 113 V CA -0.773 61.582 62.300 0.092 0.000 0.907 113 V CB 1.816 33.711 31.823 0.120 0.000 0.994 113 V HN 0.477 nan 8.190 nan 0.000 0.442 114 V N 2.386 122.344 119.914 0.073 0.000 2.417 114 V HA 0.836 4.956 4.120 -0.000 0.000 0.291 114 V C -0.561 175.587 176.094 0.090 0.000 1.024 114 V CA -0.586 61.758 62.300 0.074 0.000 0.861 114 V CB 1.565 33.425 31.823 0.061 0.000 0.985 114 V HN 0.544 nan 8.190 nan 0.000 0.436 115 V N 4.152 124.141 119.914 0.125 0.000 2.629 115 V HA 0.341 4.461 4.120 -0.000 0.000 0.263 115 V C 0.018 176.256 176.094 0.239 0.000 0.959 115 V CA -0.296 62.106 62.300 0.171 0.000 0.869 115 V CB 1.020 32.956 31.823 0.189 0.000 1.060 115 V HN 1.063 nan 8.190 nan 0.000 0.474 116 E N 6.364 126.637 120.200 0.122 0.000 2.360 116 E HA 0.267 4.617 4.350 -0.000 0.000 0.269 116 E C -2.263 174.322 176.600 -0.025 0.000 1.022 116 E CA -1.149 55.270 56.400 0.032 0.000 0.887 116 E CB 1.745 31.450 29.700 0.007 0.000 0.990 116 E HN 0.416 nan 8.360 nan 0.000 0.426 117 P HA 0.307 nan 4.420 nan 0.000 0.282 117 P C -2.558 174.618 177.300 -0.207 0.000 1.249 117 P CA -1.415 61.428 63.100 -0.430 0.000 0.806 117 P CB 0.872 31.941 31.700 -1.051 0.000 0.984 118 P HA 0.187 nan 4.420 nan 0.000 0.276 118 P C -0.188 177.069 177.300 -0.071 0.000 1.244 118 P CA -0.387 62.677 63.100 -0.059 0.000 0.801 118 P CB 0.706 32.398 31.700 -0.013 0.000 1.006 119 E N 0.541 120.712 120.200 -0.047 0.000 2.752 119 E HA 0.147 4.497 4.350 -0.000 0.000 0.241 119 E C 0.866 177.453 176.600 -0.022 0.000 1.016 119 E CA 1.130 57.509 56.400 -0.036 0.000 0.952 119 E CB -1.186 28.500 29.700 -0.023 0.000 0.921 119 E HN 0.789 nan 8.360 nan 0.000 0.515 120 G N 4.138 112.925 108.800 -0.021 0.000 2.159 120 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.170 120 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.170 120 G C -0.049 174.861 174.900 0.017 0.000 1.007 120 G CA -0.129 44.973 45.100 0.003 0.000 0.672 120 G HN 0.509 nan 8.290 nan 0.000 0.507 121 I N 1.062 121.617 120.570 -0.026 0.000 2.607 121 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 121 I C -0.389 175.640 176.117 -0.146 0.000 1.129 121 I CA -0.785 60.498 61.300 -0.029 0.000 1.042 121 I CB 2.425 40.415 38.000 -0.017 0.000 1.242 121 I HN 0.005 nan 8.210 nan 0.000 0.421 122 T N 4.685 119.212 114.554 -0.044 0.000 2.888 122 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 122 T C -0.748 174.031 174.700 0.132 0.000 1.017 122 T CA -0.434 61.622 62.100 -0.073 0.000 1.022 122 T CB 1.361 70.211 68.868 -0.030 0.000 1.013 122 T HN 0.086 nan 8.240 nan 0.000 0.465 123 F N 2.310 122.255 119.950 -0.009 0.000 2.404 123 F HA 0.378 4.905 4.527 -0.000 0.000 0.354 123 F C 0.673 176.462 175.800 -0.019 0.000 1.122 123 F CA -1.765 56.230 58.000 -0.009 0.000 1.080 123 F CB 0.988 39.990 39.000 0.003 0.000 1.131 123 F HN 0.369 nan 8.300 nan 0.000 0.471 124 E N 3.367 123.662 120.200 0.160 0.000 2.152 124 E HA 0.282 4.632 4.350 -0.000 0.000 0.285 124 E C -0.206 176.410 176.600 0.027 0.000 1.043 124 E CA -0.201 56.231 56.400 0.053 0.000 0.839 124 E CB 1.819 31.525 29.700 0.010 0.000 1.069 124 E HN 0.288 nan 8.360 nan 0.000 0.399 125 V N 5.221 125.151 119.914 0.028 0.000 2.592 125 V HA 0.085 4.205 4.120 -0.000 0.000 0.278 125 V C -1.331 174.767 176.094 0.008 0.000 1.087 125 V CA -0.990 61.319 62.300 0.016 0.000 1.282 125 V CB 0.265 32.106 31.823 0.030 0.000 1.543 125 V HN 0.485 nan 8.190 nan 0.000 0.606 126 P HA -0.108 nan 4.420 nan 0.000 0.199 126 P C 0.512 177.813 177.300 0.002 0.000 1.085 126 P CA 1.311 64.410 63.100 -0.001 0.000 0.924 126 P CB 0.388 32.084 31.700 -0.006 0.000 0.736 127 E N -0.597 119.604 120.200 0.002 0.000 2.385 127 E HA 0.111 4.461 4.350 -0.000 0.000 0.254 127 E C -1.584 175.021 176.600 0.009 0.000 1.228 127 E CA -1.575 54.828 56.400 0.005 0.000 0.956 127 E CB -0.309 29.393 29.700 0.005 0.000 1.116 127 E HN 0.297 nan 8.360 nan 0.000 0.507 128 P HA -0.002 nan 4.420 nan 0.000 0.252 128 P C 0.988 178.306 177.300 0.029 0.000 1.218 128 P CA 0.860 63.971 63.100 0.019 0.000 0.807 128 P CB 0.290 32.002 31.700 0.020 0.000 1.072 129 T N -3.502 111.069 114.554 0.027 0.000 3.035 129 T HA 0.176 4.526 4.350 -0.000 0.000 0.259 129 T C 1.128 175.847 174.700 0.033 0.000 1.078 129 T CA 0.114 62.236 62.100 0.037 0.000 1.132 129 T CB 0.005 68.889 68.868 0.028 0.000 0.900 129 T HN -0.036 nan 8.240 nan 0.000 0.480 130 R N 0.120 120.630 120.500 0.018 0.000 2.732 130 R HA 0.764 5.104 4.340 -0.000 0.000 0.278 130 R C -1.712 174.586 176.300 -0.003 0.000 0.976 130 R CA -0.779 55.327 56.100 0.010 0.000 0.963 130 R CB 2.479 32.782 30.300 0.004 0.000 1.150 130 R HN 0.090 nan 8.270 nan 0.000 0.478 131 V N 3.095 122.999 119.914 -0.016 0.000 2.739 131 V HA 0.245 4.365 4.120 -0.000 0.000 0.293 131 V C -0.932 175.125 176.094 -0.062 0.000 1.199 131 V CA -0.873 61.399 62.300 -0.046 0.000 0.931 131 V CB 1.943 33.717 31.823 -0.083 0.000 1.052 131 V HN 0.816 nan 8.190 nan 0.000 0.441 132 R N 3.720 124.192 120.500 -0.047 0.000 2.787 132 R HA 0.943 5.283 4.340 -0.000 0.000 0.271 132 R C -1.323 174.971 176.300 -0.011 0.000 0.993 132 R CA -0.801 55.277 56.100 -0.036 0.000 0.993 132 R CB 2.087 32.375 30.300 -0.020 0.000 1.155 132 R HN 0.290 nan 8.270 nan 0.000 0.486 133 V N 1.170 121.095 119.914 0.019 0.000 2.630 133 V HA 0.381 4.501 4.120 -0.000 0.000 0.305 133 V C -0.342 175.827 176.094 0.126 0.000 1.046 133 V CA -0.713 61.659 62.300 0.120 0.000 0.934 133 V CB 2.046 33.957 31.823 0.147 0.000 1.003 133 V HN 0.893 nan 8.190 nan 0.000 0.451 134 S N 2.104 117.896 115.700 0.154 0.000 2.437 134 S HA 0.850 5.320 4.470 -0.000 0.000 0.305 134 S C 0.164 174.927 174.600 0.272 0.000 1.109 134 S CA -0.393 57.905 58.200 0.164 0.000 1.099 134 S CB 1.472 64.625 63.200 -0.078 0.000 1.004 134 S HN 1.202 nan 8.310 nan 0.000 0.475 135 G N 0.873 109.899 108.800 0.378 0.000 2.673 135 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 135 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 135 G C -0.355 174.599 174.900 0.090 0.000 1.450 135 G CA -0.725 44.496 45.100 0.203 0.000 0.837 135 G HN 0.485 nan 8.290 nan 0.000 0.505 136 I N 0.239 120.826 120.570 0.028 0.000 3.419 136 I HA 0.135 4.305 4.170 -0.000 0.000 0.286 136 I C 1.386 177.470 176.117 -0.055 0.000 1.268 136 I CA 0.398 61.666 61.300 -0.053 0.000 1.414 136 I CB -0.067 37.914 38.000 -0.032 0.000 1.074 136 I HN 0.521 nan 8.210 nan 0.000 0.457 137 D N -0.082 120.308 120.400 -0.016 0.000 3.009 137 D HA 0.182 4.822 4.640 -0.000 0.000 0.243 137 D C 1.392 177.686 176.300 -0.010 0.000 1.204 137 D CA 0.158 54.150 54.000 -0.013 0.000 1.171 137 D CB 1.266 42.068 40.800 0.004 0.000 0.954 137 D HN -0.018 nan 8.370 nan 0.000 0.241 138 K N -1.393 119.011 120.400 0.006 0.000 2.442 138 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 138 K C 1.338 177.946 176.600 0.014 0.000 2.678 138 K CA 0.288 56.578 56.287 0.005 0.000 1.378 138 K CB -0.926 31.570 32.500 -0.006 0.000 2.933 138 K HN 0.006 nan 8.250 nan 0.000 0.377 139 Q N 2.131 121.938 119.800 0.012 0.000 2.297 139 Q HA -0.023 4.317 4.340 -0.000 0.000 0.208 139 Q C 1.230 177.246 176.000 0.027 0.000 0.981 139 Q CA 1.956 57.770 55.803 0.017 0.000 0.876 139 Q CB 0.129 28.875 28.738 0.013 0.000 0.921 139 Q HN 0.371 nan 8.270 nan 0.000 0.446 140 K N -1.058 119.360 120.400 0.030 0.000 1.980 140 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 140 K C 1.999 178.635 176.600 0.059 0.000 1.043 140 K CA 1.401 57.714 56.287 0.043 0.000 0.938 140 K CB -0.168 32.358 32.500 0.043 0.000 0.724 140 K HN 0.049 nan 8.250 nan 0.000 0.438 141 V N 0.996 120.945 119.914 0.058 0.000 2.295 141 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 141 V C 2.378 178.494 176.094 0.037 0.000 1.049 141 V CA 2.220 64.558 62.300 0.063 0.000 1.024 141 V CB -1.122 30.733 31.823 0.055 0.000 0.648 141 V HN 0.565 nan 8.190 nan 0.000 0.447 142 G N -1.051 107.763 108.800 0.022 0.000 2.503 142 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.221 142 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.221 142 G C 1.531 176.459 174.900 0.047 0.000 1.131 142 G CA 0.857 45.966 45.100 0.015 0.000 0.756 142 G HN 0.472 nan 8.290 nan 0.000 0.572 143 Q N -0.078 119.754 119.800 0.054 0.000 1.941 143 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 143 Q C 3.056 179.105 176.000 0.081 0.000 0.982 143 Q CA 1.423 57.266 55.803 0.066 0.000 0.839 143 Q CB -0.837 27.936 28.738 0.058 0.000 0.904 143 Q HN 0.363 nan 8.270 nan 0.000 0.427 144 V N 1.666 121.633 119.914 0.088 0.000 2.453 144 V HA -0.308 3.812 4.120 -0.000 0.000 0.252 144 V C 2.386 178.531 176.094 0.084 0.000 1.068 144 V CA 1.749 64.118 62.300 0.115 0.000 1.070 144 V CB -1.265 30.665 31.823 0.179 0.000 0.664 144 V HN 0.344 nan 8.190 nan 0.000 0.461 145 A N 0.306 123.162 122.820 0.060 0.000 1.835 145 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 145 A C 2.488 180.152 177.584 0.134 0.000 1.199 145 A CA 2.347 54.401 52.037 0.028 0.000 0.615 145 A CB -1.081 17.872 19.000 -0.079 0.000 0.838 145 A HN 0.574 nan 8.150 nan 0.000 0.444 146 A N 0.193 123.136 122.820 0.205 0.000 1.851 146 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 146 A C 1.837 179.492 177.584 0.117 0.000 1.195 146 A CA 1.902 54.072 52.037 0.221 0.000 0.622 146 A CB -1.278 17.831 19.000 0.182 0.000 0.831 146 A HN 0.736 nan 8.150 nan 0.000 0.444 147 N N -0.222 118.536 118.700 0.096 0.000 2.144 147 N HA -0.221 4.519 4.740 -0.000 0.000 0.195 147 N C 1.572 177.124 175.510 0.069 0.000 1.006 147 N CA 1.592 54.689 53.050 0.078 0.000 0.880 147 N CB -0.362 38.177 38.487 0.086 0.000 1.018 147 N HN 0.484 nan 8.380 nan 0.000 0.443 148 I N 0.842 121.447 120.570 0.057 0.000 2.141 148 I HA -0.194 3.976 4.170 -0.000 0.000 0.236 148 I C 2.535 178.678 176.117 0.044 0.000 1.071 148 I CA 0.982 62.297 61.300 0.025 0.000 1.345 148 I CB -0.922 37.049 38.000 -0.049 0.000 1.066 148 I HN 0.174 nan 8.210 nan 0.000 0.406 149 R N 1.465 122.008 120.500 0.070 0.000 2.185 149 R HA -0.203 4.137 4.340 -0.000 0.000 0.247 149 R C 2.268 178.574 176.300 0.011 0.000 1.159 149 R CA 1.672 57.804 56.100 0.053 0.000 0.988 149 R CB -0.157 30.206 30.300 0.105 0.000 0.871 149 R HN 0.377 nan 8.270 nan 0.000 0.458 150 A N 1.458 124.294 122.820 0.026 0.000 1.908 150 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 150 A C 2.022 179.629 177.584 0.037 0.000 1.181 150 A CA 1.399 53.446 52.037 0.016 0.000 0.627 150 A CB -0.451 18.566 19.000 0.027 0.000 0.818 150 A HN 0.316 nan 8.150 nan 0.000 0.445 151 I N -1.297 119.310 120.570 0.062 0.000 2.229 151 I HA -0.197 3.973 4.170 -0.000 0.000 0.250 151 I C 1.636 177.849 176.117 0.161 0.000 1.096 151 I CA 1.723 63.093 61.300 0.116 0.000 1.358 151 I CB -0.808 37.261 38.000 0.114 0.000 1.047 151 I HN 0.306 nan 8.210 nan 0.000 0.422 152 R N 0.298 120.843 120.500 0.074 0.000 2.647 152 R HA 0.192 4.532 4.340 -0.000 0.000 0.295 152 R C -0.088 176.186 176.300 -0.044 0.000 1.267 152 R CA -0.471 55.650 56.100 0.035 0.000 1.386 152 R CB 0.116 30.421 30.300 0.009 0.000 1.309 152 R HN -0.037 nan 8.270 nan 0.000 0.692 153 K N 2.165 122.530 120.400 -0.058 0.000 2.502 153 K HA -0.114 4.206 4.320 -0.000 0.000 0.268 153 K C -1.606 174.858 176.600 -0.228 0.000 1.025 153 K CA -0.111 56.092 56.287 -0.141 0.000 1.139 153 K CB 0.593 33.031 32.500 -0.103 0.000 0.810 153 K HN 0.144 nan 8.250 nan 0.000 0.483 154 P HA -0.100 nan 4.420 nan 0.000 0.239 154 P C -0.160 176.936 177.300 -0.341 0.000 1.302 154 P CA 0.613 63.311 63.100 -0.669 0.000 0.676 154 P CB -0.128 30.742 31.700 -1.383 0.000 1.093 155 S N -1.951 113.593 115.700 -0.259 0.000 2.853 155 S HA -0.275 4.195 4.470 -0.000 0.000 0.317 155 S C 1.020 175.538 174.600 -0.136 0.000 1.307 155 S CA 1.078 59.210 58.200 -0.114 0.000 1.101 155 S CB -2.648 60.466 63.200 -0.144 0.000 1.242 155 S HN 0.889 nan 8.310 nan 0.000 0.741 156 A N 0.297 123.060 122.820 -0.095 0.000 2.729 156 A HA 0.426 4.746 4.320 -0.000 0.000 0.291 156 A C 0.808 178.357 177.584 -0.059 0.000 1.574 156 A CA 0.300 52.300 52.037 -0.062 0.000 1.194 156 A CB -1.179 17.844 19.000 0.038 0.000 1.047 156 A HN 0.643 nan 8.150 nan 0.000 0.578 157 Y N -0.246 119.932 120.300 -0.203 0.000 4.824 157 Y HA -0.415 4.135 4.550 -0.000 0.000 0.218 157 Y C 1.534 177.120 175.900 -0.523 0.000 1.004 157 Y CA 2.660 60.505 58.100 -0.424 0.000 1.912 157 Y CB -1.895 36.212 38.460 -0.588 0.000 1.603 157 Y HN 1.016 nan 8.280 nan 0.000 0.556 158 H N -5.872 113.267 119.070 0.114 0.000 2.098 158 H HA 0.259 4.815 4.556 0.000 0.000 0.119 158 H C 1.036 176.404 175.328 0.068 0.000 1.238 158 H CA 0.361 56.457 56.048 0.080 0.000 0.999 158 H CB 0.335 30.138 29.762 0.067 0.000 0.540 158 H HN 0.129 nan 8.280 nan 0.000 0.222 159 E N 1.472 121.849 120.200 0.295 0.000 4.519 159 E HA 0.303 4.653 4.350 -0.000 0.000 0.154 159 E C -1.073 175.626 176.600 0.165 0.000 1.223 159 E CA -0.299 56.210 56.400 0.182 0.000 0.738 159 E CB 0.644 30.363 29.700 0.032 0.000 2.288 159 E HN 0.226 nan 8.360 nan 0.000 0.487 160 K N 0.363 120.752 120.400 -0.017 0.000 4.157 160 K HA 0.039 4.359 4.320 -0.000 0.000 0.523 160 K C -0.183 176.337 176.600 -0.134 0.000 1.426 160 K CA 1.194 57.325 56.287 -0.259 0.000 1.067 160 K CB -1.360 30.923 32.500 -0.362 0.000 1.856 160 K HN 0.695 nan 8.250 nan 0.000 0.269 161 G N 1.975 110.706 108.800 -0.114 0.000 2.352 161 G HA2 0.246 4.206 3.960 -0.000 0.000 0.303 161 G HA3 0.246 4.206 3.960 -0.000 0.000 0.303 161 G C -0.688 174.172 174.900 -0.067 0.000 1.593 161 G CA -0.788 44.245 45.100 -0.111 0.000 0.963 161 G HN 0.688 nan 8.290 nan 0.000 0.685 162 I N 0.315 120.832 120.570 -0.089 0.000 2.260 162 I HA 0.541 4.711 4.170 -0.000 0.000 0.297 162 I C -0.237 175.841 176.117 -0.065 0.000 1.143 162 I CA -0.787 60.518 61.300 0.008 0.000 1.271 162 I CB -0.454 37.573 38.000 0.046 0.000 1.461 162 I HN 0.342 nan 8.210 nan 0.000 0.530 163 Y N 4.541 124.864 120.300 0.038 0.000 2.314 163 Y HA 0.275 4.825 4.550 0.000 0.000 0.359 163 Y C 0.805 176.825 175.900 0.200 0.000 1.360 163 Y CA -0.158 57.964 58.100 0.036 0.000 1.697 163 Y CB -0.018 38.458 38.460 0.026 0.000 1.630 163 Y HN 0.322 nan 8.280 nan 0.000 0.583 164 Y N -1.100 119.321 120.300 0.201 0.000 2.503 164 Y HA 0.448 4.998 4.550 0.000 0.000 0.236 164 Y C 1.384 177.328 175.900 0.073 0.000 1.047 164 Y CA 0.450 58.609 58.100 0.099 0.000 1.267 164 Y CB -0.587 37.915 38.460 0.070 0.000 1.093 164 Y HN 0.507 nan 8.280 nan 0.000 0.490 165 A N -1.571 121.407 122.820 0.265 0.000 2.465 165 A HA 0.350 4.670 4.320 -0.000 0.000 0.183 165 A C 1.094 178.734 177.584 0.094 0.000 2.089 165 A CA 0.444 52.550 52.037 0.115 0.000 1.171 165 A CB -1.197 17.839 19.000 0.060 0.000 1.039 165 A HN 0.466 nan 8.150 nan 0.000 0.429 166 G N 0.235 109.118 108.800 0.138 0.000 2.514 166 G HA2 0.455 4.415 3.960 -0.000 0.000 0.245 166 G HA3 0.455 4.415 3.960 -0.000 0.000 0.245 166 G C -0.092 174.842 174.900 0.056 0.000 1.488 166 G CA -0.213 44.943 45.100 0.092 0.000 1.063 166 G HN 0.410 nan 8.290 nan 0.000 0.557 167 E N 0.724 120.950 120.200 0.043 0.000 2.242 167 E HA 0.338 4.688 4.350 -0.000 0.000 0.275 167 E C -2.160 174.460 176.600 0.033 0.000 1.002 167 E CA -1.356 55.056 56.400 0.020 0.000 0.841 167 E CB 1.379 31.085 29.700 0.009 0.000 1.109 167 E HN 0.314 nan 8.360 nan 0.000 0.394 168 P HA 0.143 nan 4.420 nan 0.000 0.297 168 P C 0.035 177.350 177.300 0.025 0.000 1.342 168 P CA -0.317 62.807 63.100 0.040 0.000 0.801 168 P CB 1.244 32.930 31.700 -0.023 0.000 0.920 169 V N 4.571 124.500 119.914 0.025 0.000 4.045 169 V HA 0.045 4.165 4.120 -0.000 0.000 0.265 169 V C 1.509 177.606 176.094 0.006 0.000 0.889 169 V CA 0.717 63.020 62.300 0.005 0.000 0.887 169 V CB 0.242 32.057 31.823 -0.014 0.000 1.193 169 V HN 0.772 nan 8.190 nan 0.000 0.406 170 R N -1.438 119.054 120.500 -0.012 0.000 2.905 170 R HA 0.551 4.891 4.340 -0.000 0.000 0.092 170 R C -1.116 175.164 176.300 -0.034 0.000 0.620 170 R CA -0.110 55.986 56.100 -0.006 0.000 0.438 170 R CB 0.099 30.407 30.300 0.013 0.000 0.367 170 R HN 0.578 nan 8.270 nan 0.000 0.325 171 L N 2.296 123.521 121.223 0.002 0.000 1.482 171 L HA -0.084 4.256 4.340 -0.000 0.000 0.491 171 L C -1.453 175.499 176.870 0.136 0.000 1.001 171 L CA -0.510 54.348 54.840 0.031 0.000 1.133 171 L CB 0.236 42.253 42.059 -0.070 0.000 1.789 171 L HN 0.335 nan 8.230 nan 0.000 0.999 172 K N 6.411 126.886 120.400 0.125 0.000 2.524 172 K HA 0.196 4.516 4.320 -0.000 0.000 0.279 172 K C -1.937 174.733 176.600 0.116 0.000 0.993 172 K CA -0.539 55.810 56.287 0.103 0.000 1.030 172 K CB 0.382 32.915 32.500 0.054 0.000 0.891 172 K HN 0.512 nan 8.250 nan 0.000 0.488 173 P HA 0.058 nan 4.420 nan 0.000 0.179 173 P C 1.147 178.352 177.300 -0.157 0.000 0.939 173 P CA 0.309 63.304 63.100 -0.174 0.000 0.958 173 P CB 0.027 31.668 31.700 -0.098 0.000 0.758 174 G N 1.027 109.793 108.800 -0.056 0.000 2.681 174 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.224 174 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.224 174 G C 0.866 175.737 174.900 -0.048 0.000 1.100 174 G CA 0.933 46.011 45.100 -0.036 0.000 0.743 174 G HN 0.403 nan 8.290 nan 0.000 0.612 175 K N -0.776 119.596 120.400 -0.046 0.000 2.138 175 K HA 0.520 4.840 4.320 -0.000 0.000 0.263 175 K C 0.581 177.149 176.600 -0.054 0.000 0.965 175 K CA 0.030 56.296 56.287 -0.035 0.000 0.868 175 K CB 1.134 33.626 32.500 -0.012 0.000 1.083 175 K HN 0.466 nan 8.250 nan 0.000 0.443 176 A N 2.576 125.370 122.820 -0.043 0.000 3.435 176 A HA 0.054 4.374 4.320 -0.000 0.000 0.204 176 A C 0.711 178.267 177.584 -0.048 0.000 0.746 176 A CA 0.460 52.473 52.037 -0.040 0.000 2.135 176 A CB -2.503 16.474 19.000 -0.039 0.000 0.639 176 A HN 1.866 nan 8.150 nan 0.000 0.618 177 G N 0.000 108.761 108.800 -0.066 0.000 5.446 177 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 177 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 177 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 177 G HN 0.000 nan 8.290 nan 0.000 0.925