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 3knk_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 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 0.000 177.303 177.300 0.005 0.000 1.155 12 P CA 0.000 63.103 63.100 0.005 0.000 0.800 12 P CB 0.000 31.702 31.700 0.004 0.000 0.726 13 K N -1.134 119.269 120.400 0.005 0.000 1.979 13 K HA -0.054 4.266 4.320 0.000 0.000 0.715 13 K C 0.584 177.187 176.600 0.005 0.000 1.991 13 K CA 1.567 57.857 56.287 0.005 0.000 1.066 13 K CB -1.934 30.569 32.500 0.005 0.000 1.952 13 K HN 0.414 nan 8.250 nan 0.000 0.444 14 G N 1.484 110.287 108.800 0.005 0.000 3.008 14 G HA2 0.429 4.389 3.960 0.000 0.000 0.272 14 G HA3 0.429 4.389 3.960 0.000 0.000 0.272 14 G C 0.115 175.020 174.900 0.007 0.000 0.764 14 G CA 0.389 45.493 45.100 0.006 0.000 2.029 14 G HN 0.601 nan 8.290 nan 0.000 0.587 15 V N -1.715 118.203 119.914 0.007 0.000 2.760 15 V HA 0.636 4.756 4.120 0.000 0.000 0.309 15 V C -0.015 176.083 176.094 0.006 0.000 1.077 15 V CA -1.139 61.166 62.300 0.008 0.000 0.910 15 V CB 1.817 33.645 31.823 0.009 0.000 1.008 15 V HN 0.135 nan 8.190 nan 0.000 0.424 16 S N 3.003 118.706 115.700 0.006 0.000 2.429 16 S HA 0.258 4.728 4.470 0.000 0.000 0.292 16 S C 0.546 175.148 174.600 0.004 0.000 1.183 16 S CA -0.345 57.858 58.200 0.005 0.000 1.088 16 S CB 0.741 63.944 63.200 0.005 0.000 1.018 16 S HN 0.823 nan 8.310 nan 0.000 0.511 17 V N 3.702 123.618 119.914 0.003 0.000 3.219 17 V HA 0.057 4.177 4.120 0.000 0.000 0.377 17 V C 0.774 176.869 176.094 0.002 0.000 1.275 17 V CA -0.176 62.126 62.300 0.002 0.000 1.366 17 V CB -1.340 30.484 31.823 0.002 0.000 1.282 17 V HN 0.747 nan 8.190 nan 0.000 0.487 18 E N 0.511 120.713 120.200 0.002 0.000 2.415 18 E HA 0.259 4.610 4.350 0.000 0.000 0.262 18 E C -0.613 175.988 176.600 0.002 0.000 1.038 18 E CA -0.058 56.343 56.400 0.002 0.000 0.921 18 E CB 1.215 30.917 29.700 0.003 0.000 0.950 18 E HN 0.216 nan 8.360 nan 0.000 0.438 19 V N 2.219 122.135 119.914 0.002 0.000 2.454 19 V HA 0.316 4.436 4.120 0.000 0.000 0.267 19 V C 0.259 176.355 176.094 0.003 0.000 0.993 19 V CA -0.627 61.674 62.300 0.002 0.000 0.836 19 V CB 0.781 32.605 31.823 0.002 0.000 1.055 19 V HN 0.820 nan 8.190 nan 0.000 0.452 20 A N 6.002 128.824 122.820 0.002 0.000 2.281 20 A HA 0.622 4.942 4.320 0.000 0.000 0.271 20 A C -1.129 176.457 177.584 0.003 0.000 1.196 20 A CA -0.495 51.543 52.037 0.002 0.000 0.807 20 A CB -0.238 18.763 19.000 0.002 0.000 1.138 20 A HN 0.571 nan 8.150 nan 0.000 0.506 21 P HA -0.090 nan 4.420 nan 0.000 0.199 21 P C 1.307 178.609 177.300 0.003 0.000 1.085 21 P CA 1.940 65.042 63.100 0.004 0.000 0.924 21 P CB -0.146 31.556 31.700 0.003 0.000 0.736 22 G N -1.697 107.104 108.800 0.002 0.000 3.233 22 G HA2 0.017 3.977 3.960 0.000 0.000 0.227 22 G HA3 0.017 3.977 3.960 0.000 0.000 0.227 22 G C 0.583 175.482 174.900 -0.001 0.000 1.175 22 G CA -0.060 45.040 45.100 0.000 0.000 0.781 22 G HN 0.088 nan 8.290 nan 0.000 0.542 23 R N -0.757 119.743 120.500 -0.000 0.000 3.112 23 R HA 0.739 5.079 4.340 0.000 0.000 0.227 23 R C -0.869 175.431 176.300 -0.001 0.000 1.519 23 R CA -0.787 55.313 56.100 -0.001 0.000 1.051 23 R CB 0.893 31.192 30.300 -0.000 0.000 1.652 23 R HN 0.317 nan 8.270 nan 0.000 0.517 24 V N -1.421 118.493 119.914 -0.001 0.000 3.235 24 V HA 0.166 4.286 4.120 0.000 0.000 0.245 24 V C -0.674 175.420 176.094 0.000 0.000 1.037 24 V CA -1.394 60.906 62.300 -0.001 0.000 0.993 24 V CB 0.932 32.753 31.823 -0.003 0.000 1.003 24 V HN 0.637 nan 8.190 nan 0.000 0.506 25 K N 2.400 122.800 120.400 0.001 0.000 2.307 25 K HA 0.347 4.667 4.320 0.000 0.000 0.285 25 K C -0.027 176.575 176.600 0.003 0.000 1.073 25 K CA -0.231 56.058 56.287 0.002 0.000 0.996 25 K CB 1.584 34.085 32.500 0.002 0.000 0.994 25 K HN 0.565 nan 8.250 nan 0.000 0.452 26 V N 5.039 124.955 119.914 0.004 0.000 2.096 26 V HA 0.031 4.151 4.120 0.000 0.000 0.259 26 V C 0.619 176.718 176.094 0.008 0.000 1.420 26 V CA -0.198 62.105 62.300 0.005 0.000 1.336 26 V CB -0.665 31.161 31.823 0.005 0.000 1.394 26 V HN 0.581 nan 8.190 nan 0.000 0.494 27 K N 1.653 122.057 120.400 0.007 0.000 2.120 27 K HA 0.695 5.015 4.320 0.000 0.000 0.245 27 K C 0.686 177.292 176.600 0.011 0.000 1.024 27 K CA 0.361 56.653 56.287 0.009 0.000 0.906 27 K CB 1.359 33.863 32.500 0.007 0.000 1.051 27 K HN 0.656 nan 8.250 nan 0.000 0.491 28 G N 0.070 108.878 108.800 0.013 0.000 2.392 28 G HA2 0.089 4.049 3.960 0.000 0.000 0.260 28 G HA3 0.089 4.049 3.960 0.000 0.000 0.260 28 G C -2.427 172.484 174.900 0.019 0.000 1.226 28 G CA -0.782 44.327 45.100 0.015 0.000 0.913 28 G HN 0.381 nan 8.290 nan 0.000 0.483 29 P HA -0.002 nan 4.420 nan 0.000 0.199 29 P C 1.445 178.765 177.300 0.034 0.000 1.085 29 P CA 1.320 64.436 63.100 0.027 0.000 0.924 29 P CB 0.138 31.856 31.700 0.030 0.000 0.736 30 K N -0.606 119.824 120.400 0.050 0.000 2.504 30 K HA 0.221 4.541 4.320 0.000 0.000 0.195 30 K C 1.006 177.628 176.600 0.037 0.000 1.036 30 K CA 0.774 57.095 56.287 0.058 0.000 0.984 30 K CB -0.526 32.034 32.500 0.099 0.000 0.788 30 K HN 0.458 nan 8.250 nan 0.000 0.488 31 G N 0.795 109.613 108.800 0.029 0.000 2.343 31 G HA2 -0.026 3.934 3.960 0.000 0.000 0.298 31 G HA3 -0.026 3.934 3.960 0.000 0.000 0.298 31 G C -1.743 173.166 174.900 0.015 0.000 1.644 31 G CA -0.896 44.215 45.100 0.018 0.000 0.958 31 G HN 0.018 nan 8.290 nan 0.000 0.702 32 E N -0.111 120.095 120.200 0.010 0.000 2.349 32 E HA 0.721 5.071 4.350 0.000 0.000 0.265 32 E C -0.312 176.292 176.600 0.007 0.000 1.064 32 E CA -0.546 55.859 56.400 0.008 0.000 0.886 32 E CB 0.828 30.531 29.700 0.006 0.000 1.036 32 E HN 0.463 nan 8.360 nan 0.000 0.413 33 L N 1.924 123.151 121.223 0.006 0.000 2.409 33 L HA 0.490 4.830 4.340 0.000 0.000 0.255 33 L C -0.640 176.232 176.870 0.003 0.000 1.027 33 L CA -1.044 53.799 54.840 0.005 0.000 0.834 33 L CB 2.208 44.271 42.059 0.007 0.000 1.426 33 L HN 0.497 nan 8.230 nan 0.000 0.411 34 E N 1.064 121.265 120.200 0.002 0.000 2.238 34 E HA 0.613 4.963 4.350 0.000 0.000 0.267 34 E C -1.501 175.099 176.600 0.000 0.000 0.887 34 E CA -0.544 55.856 56.400 0.001 0.000 0.769 34 E CB 3.220 32.920 29.700 0.000 0.000 1.187 34 E HN 0.212 nan 8.360 nan 0.000 0.416 35 V N 5.067 124.981 119.914 -0.001 0.000 2.555 35 V HA 0.194 4.314 4.120 0.000 0.000 0.283 35 V C -2.189 173.902 176.094 -0.004 0.000 1.020 35 V CA -1.460 60.839 62.300 -0.003 0.000 0.883 35 V CB 1.868 33.689 31.823 -0.003 0.000 1.030 35 V HN 0.521 nan 8.190 nan 0.000 0.448 36 P HA 0.215 nan 4.420 nan 0.000 0.270 36 P C -0.923 176.372 177.300 -0.008 0.000 1.227 36 P CA 0.172 63.269 63.100 -0.005 0.000 0.788 36 P CB 1.434 33.130 31.700 -0.005 0.000 0.926 37 V N -0.137 119.773 119.914 -0.007 0.000 2.711 37 V HA 0.149 4.269 4.120 0.000 0.000 0.304 37 V C 0.392 176.481 176.094 -0.009 0.000 1.097 37 V CA -0.879 61.416 62.300 -0.010 0.000 0.906 37 V CB 1.522 33.340 31.823 -0.009 0.000 1.015 37 V HN 0.787 nan 8.190 nan 0.000 0.427 38 S N 5.045 120.736 115.700 -0.014 0.000 2.599 38 S HA 0.048 4.518 4.470 0.000 0.000 0.303 38 S C -1.739 172.859 174.600 -0.005 0.000 1.267 38 S CA -0.088 58.102 58.200 -0.017 0.000 1.055 38 S CB 0.562 63.740 63.200 -0.036 0.000 0.790 38 S HN 0.650 nan 8.310 nan 0.000 0.500 39 P HA 0.121 nan 4.420 nan 0.000 0.301 39 P C -0.173 177.140 177.300 0.023 0.000 1.560 39 P CA 0.479 63.584 63.100 0.009 0.000 0.784 39 P CB -0.009 31.695 31.700 0.008 0.000 1.715 40 E N -1.315 118.901 120.200 0.027 0.000 2.469 40 E HA 0.429 4.779 4.350 0.000 0.000 0.246 40 E C 1.309 177.947 176.600 0.063 0.000 0.969 40 E CA -0.870 55.568 56.400 0.062 0.000 0.881 40 E CB 0.234 29.971 29.700 0.062 0.000 1.320 40 E HN -0.166 nan 8.360 nan 0.000 0.421 41 M N -0.293 119.364 119.600 0.095 0.000 3.374 41 M HA -0.367 4.113 4.480 0.000 0.000 0.186 41 M C 0.190 176.521 176.300 0.051 0.000 0.608 41 M CA 2.414 57.761 55.300 0.079 0.000 0.689 41 M CB -1.256 31.383 32.600 0.065 0.000 1.594 41 M HN 0.693 nan 8.290 nan 0.000 0.280 42 R N 0.126 120.647 120.500 0.036 0.000 2.288 42 R HA 0.042 4.382 4.340 0.000 0.000 0.345 42 R C -1.337 174.977 176.300 0.022 0.000 1.094 42 R CA 0.525 56.640 56.100 0.025 0.000 0.897 42 R CB -0.957 29.358 30.300 0.025 0.000 2.636 42 R HN 0.864 nan 8.270 nan 0.000 0.491 43 V N 1.515 121.438 119.914 0.015 0.000 2.448 43 V HA 0.744 4.864 4.120 0.000 0.000 0.295 43 V C 0.763 176.862 176.094 0.008 0.000 1.025 43 V CA -0.839 61.468 62.300 0.012 0.000 0.859 43 V CB 1.999 33.826 31.823 0.006 0.000 0.988 43 V HN 0.224 nan 8.190 nan 0.000 0.431 44 V N 4.162 124.082 119.914 0.009 0.000 3.709 44 V HA 0.232 4.352 4.120 0.000 0.000 0.276 44 V C 1.275 177.372 176.094 0.005 0.000 0.967 44 V CA -0.365 61.940 62.300 0.007 0.000 0.944 44 V CB 1.310 33.137 31.823 0.008 0.000 1.243 44 V HN 0.736 nan 8.190 nan 0.000 0.413 45 V N 1.531 121.448 119.914 0.005 0.000 3.351 45 V HA 0.027 4.147 4.120 0.000 0.000 0.364 45 V C 0.810 176.907 176.094 0.005 0.000 1.219 45 V CA -0.125 62.177 62.300 0.004 0.000 1.382 45 V CB -2.003 29.823 31.823 0.004 0.000 1.203 45 V HN 0.961 nan 8.190 nan 0.000 0.448 46 E N 1.149 121.353 120.200 0.007 0.000 3.197 46 E HA -0.168 4.182 4.350 0.000 0.000 0.251 46 E C 0.366 176.970 176.600 0.008 0.000 0.912 46 E CA 0.737 57.143 56.400 0.009 0.000 0.960 46 E CB 0.276 29.982 29.700 0.011 0.000 0.897 46 E HN 0.701 nan 8.360 nan 0.000 0.550 47 E N 1.434 121.639 120.200 0.008 0.000 3.063 47 E HA -0.227 4.123 4.350 0.000 0.000 0.278 47 E C 0.724 177.328 176.600 0.006 0.000 1.396 47 E CA 1.323 57.728 56.400 0.007 0.000 1.759 47 E CB -1.597 28.108 29.700 0.009 0.000 1.971 47 E HN 0.706 nan 8.360 nan 0.000 0.538 48 G N -0.123 108.681 108.800 0.006 0.000 3.228 48 G HA2 0.436 4.396 3.960 0.000 0.000 0.245 48 G HA3 0.436 4.396 3.960 0.000 0.000 0.245 48 G C 0.271 175.173 174.900 0.005 0.000 1.051 48 G CA 0.678 45.781 45.100 0.005 0.000 0.809 48 G HN 0.471 nan 8.290 nan 0.000 0.531 49 V N -2.291 117.627 119.914 0.005 0.000 3.624 49 V HA 0.896 5.016 4.120 0.000 0.000 0.297 49 V C -0.554 175.542 176.094 0.003 0.000 1.319 49 V CA -1.113 61.190 62.300 0.005 0.000 0.990 49 V CB 1.403 33.230 31.823 0.006 0.000 1.247 49 V HN 0.037 nan 8.190 nan 0.000 0.476 50 V N 0.080 119.995 119.914 0.001 0.000 2.808 50 V HA 0.732 4.852 4.120 0.000 0.000 0.308 50 V C -0.498 175.593 176.094 -0.006 0.000 1.099 50 V CA -0.672 61.627 62.300 -0.002 0.000 0.920 50 V CB 1.620 33.439 31.823 -0.007 0.000 1.014 50 V HN 1.038 nan 8.190 nan 0.000 0.425 51 R N 1.778 122.275 120.500 -0.005 0.000 2.922 51 R HA 0.942 5.282 4.340 0.000 0.000 0.256 51 R C -1.688 174.596 176.300 -0.027 0.000 1.138 51 R CA -0.992 55.104 56.100 -0.007 0.000 0.995 51 R CB 2.361 32.676 30.300 0.024 0.000 1.226 51 R HN 0.443 nan 8.270 nan 0.000 0.481 52 V N 1.435 121.324 119.914 -0.042 0.000 2.638 52 V HA 0.211 4.331 4.120 0.000 0.000 0.306 52 V C -0.068 176.085 176.094 0.099 0.000 1.052 52 V CA -0.777 61.482 62.300 -0.067 0.000 0.885 52 V CB 1.869 33.508 31.823 -0.306 0.000 0.999 52 V HN 0.634 nan 8.190 nan 0.000 0.424 53 E N 3.026 123.288 120.200 0.104 0.000 4.471 53 E HA 0.489 4.839 4.350 0.000 0.000 0.438 53 E C -0.001 176.736 176.600 0.227 0.000 1.497 53 E CA -0.365 56.119 56.400 0.140 0.000 2.657 53 E CB 0.317 30.067 29.700 0.082 0.000 1.488 53 E HN 0.725 nan 8.360 nan 0.000 0.743 54 R N -0.818 119.773 120.500 0.151 0.000 5.072 54 R HA 0.006 4.346 4.340 0.000 0.000 0.283 54 R C -2.693 173.627 176.300 0.033 0.000 0.770 54 R CA -0.235 55.958 56.100 0.156 0.000 1.322 54 R CB -1.654 28.773 30.300 0.212 0.000 1.428 54 R HN 0.288 nan 8.270 nan 0.000 0.616 55 P HA -0.089 nan 4.420 nan 0.000 0.207 55 P C 0.019 177.209 177.300 -0.183 0.000 1.072 55 P CA 0.943 63.972 63.100 -0.118 0.000 0.798 55 P CB -0.337 31.276 31.700 -0.145 0.000 0.570 56 S N -0.342 115.174 115.700 -0.306 0.000 2.632 56 S HA 0.068 4.539 4.470 0.000 0.000 0.254 56 S C 0.194 174.675 174.600 -0.198 0.000 1.291 56 S CA -0.327 57.733 58.200 -0.233 0.000 0.974 56 S CB -0.195 62.869 63.200 -0.226 0.000 1.016 56 S HN 0.253 nan 8.310 nan 0.000 0.579 57 D N 1.352 121.688 120.400 -0.107 0.000 2.434 57 D HA 0.379 5.019 4.640 0.000 0.000 0.275 57 D C -0.791 175.507 176.300 -0.002 0.000 1.172 57 D CA -0.197 53.778 54.000 -0.042 0.000 0.916 57 D CB 0.634 41.413 40.800 -0.035 0.000 1.041 57 D HN 0.584 nan 8.370 nan 0.000 0.501 58 E N 0.033 120.262 120.200 0.050 0.000 2.263 58 E HA 0.394 4.744 4.350 0.000 0.000 0.264 58 E C 0.793 177.446 176.600 0.088 0.000 0.923 58 E CA -0.903 55.542 56.400 0.075 0.000 0.802 58 E CB 2.271 32.042 29.700 0.119 0.000 1.228 58 E HN -0.027 nan 8.360 nan 0.000 0.417 59 R N 0.740 121.275 120.500 0.058 0.000 2.241 59 R HA -0.089 4.251 4.340 0.000 0.000 0.224 59 R C 1.525 177.854 176.300 0.048 0.000 1.101 59 R CA 1.219 57.346 56.100 0.045 0.000 0.995 59 R CB 0.128 30.446 30.300 0.029 0.000 0.870 59 R HN 0.415 nan 8.270 nan 0.000 0.463 60 R N -1.796 118.744 120.500 0.066 0.000 2.240 60 R HA 0.003 4.343 4.340 0.000 0.000 0.203 60 R C 1.366 177.650 176.300 -0.027 0.000 1.011 60 R CA 0.683 56.800 56.100 0.028 0.000 1.007 60 R CB 0.105 30.431 30.300 0.043 0.000 0.911 60 R HN 0.391 nan 8.270 nan 0.000 0.468 61 H N -0.010 119.070 119.070 0.018 0.000 2.615 61 H HA 0.178 4.734 4.556 0.000 0.000 0.275 61 H C 1.435 176.785 175.328 0.037 0.000 0.981 61 H CA 0.328 56.392 56.048 0.027 0.000 1.252 61 H CB 0.690 30.465 29.762 0.022 0.000 1.447 61 H HN 0.041 nan 8.280 nan 0.000 0.498 62 K N 0.854 121.337 120.400 0.139 0.000 2.113 62 K HA -0.052 4.268 4.320 0.000 0.000 0.208 62 K C 1.262 177.908 176.600 0.077 0.000 1.047 62 K CA 1.232 57.572 56.287 0.088 0.000 0.928 62 K CB 0.038 32.571 32.500 0.056 0.000 0.716 62 K HN -0.064 nan 8.250 nan 0.000 0.446 63 S N 0.740 116.471 115.700 0.051 0.000 2.767 63 S HA 0.204 4.674 4.470 0.000 0.000 0.253 63 S C 0.913 175.526 174.600 0.022 0.000 1.082 63 S CA 0.067 58.286 58.200 0.032 0.000 1.148 63 S CB -0.006 63.202 63.200 0.013 0.000 0.808 63 S HN 0.186 nan 8.310 nan 0.000 0.466 64 L N -0.670 120.582 121.223 0.049 0.000 2.815 64 L HA 0.261 4.601 4.340 0.000 0.000 0.241 64 L C 1.303 178.216 176.870 0.072 0.000 1.047 64 L CA 0.133 54.992 54.840 0.032 0.000 0.939 64 L CB -0.029 42.024 42.059 -0.010 0.000 1.490 64 L HN 0.319 nan 8.230 nan 0.000 0.510 65 H N 0.683 119.770 119.070 0.029 0.000 2.704 65 H HA 0.294 4.850 4.556 0.000 0.000 0.315 65 H C 0.675 176.016 175.328 0.021 0.000 1.117 65 H CA 0.725 56.791 56.048 0.030 0.000 1.129 65 H CB 0.459 30.245 29.762 0.041 0.000 1.439 65 H HN 0.336 nan 8.280 nan 0.000 0.528 66 G N 0.017 108.870 108.800 0.087 0.000 2.371 66 G HA2 -0.048 3.912 3.960 0.000 0.000 0.177 66 G HA3 -0.048 3.912 3.960 0.000 0.000 0.177 66 G C 0.296 175.208 174.900 0.020 0.000 1.427 66 G CA -0.191 44.949 45.100 0.066 0.000 0.739 66 G HN 0.308 nan 8.290 nan 0.000 1.033 67 L N 2.163 123.392 121.223 0.010 0.000 3.094 67 L HA 0.580 4.920 4.340 0.000 0.000 0.254 67 L C 0.905 177.764 176.870 -0.019 0.000 1.298 67 L CA 0.570 55.408 54.840 -0.003 0.000 1.050 67 L CB 0.632 42.690 42.059 -0.002 0.000 1.420 67 L HN 0.091 nan 8.230 nan 0.000 0.548 68 T N -3.415 111.116 114.554 -0.039 0.000 3.384 68 T HA -0.003 4.347 4.350 0.000 0.000 0.271 68 T C 1.518 176.150 174.700 -0.112 0.000 0.837 68 T CA -0.081 61.981 62.100 -0.065 0.000 0.888 68 T CB -0.005 68.824 68.868 -0.066 0.000 1.224 68 T HN 0.143 nan 8.240 nan 0.000 0.612 69 R N 2.055 122.463 120.500 -0.154 0.000 2.200 69 R HA -0.052 4.288 4.340 0.000 0.000 0.234 69 R C 1.256 177.505 176.300 -0.085 0.000 1.127 69 R CA 1.956 57.935 56.100 -0.202 0.000 0.989 69 R CB -0.088 30.128 30.300 -0.140 0.000 0.869 69 R HN 0.596 nan 8.270 nan 0.000 0.459 70 T N -2.286 112.238 114.554 -0.050 0.000 2.482 70 T HA 0.200 4.550 4.350 0.000 0.000 0.211 70 T C 1.020 175.705 174.700 -0.024 0.000 0.922 70 T CA -0.137 61.949 62.100 -0.024 0.000 1.141 70 T CB -0.474 68.390 68.868 -0.007 0.000 2.503 70 T HN 0.079 nan 8.240 nan 0.000 0.487 71 L N 0.561 121.777 121.223 -0.012 0.000 3.470 71 L HA -0.341 3.999 4.340 0.000 0.000 0.053 71 L C 1.765 178.630 176.870 -0.009 0.000 4.368 71 L CA 2.785 57.620 54.840 -0.009 0.000 0.630 71 L CB -1.858 40.194 42.059 -0.013 0.000 3.505 71 L HN 0.767 nan 8.230 nan 0.000 0.689 72 I N -0.666 119.893 120.570 -0.017 0.000 2.399 72 I HA -0.237 3.933 4.170 0.000 0.000 0.254 72 I C 2.425 178.536 176.117 -0.010 0.000 1.146 72 I CA 1.529 62.820 61.300 -0.015 0.000 1.412 72 I CB -0.904 37.083 38.000 -0.023 0.000 1.076 72 I HN 0.587 nan 8.210 nan 0.000 0.432 73 A N 1.292 124.104 122.820 -0.013 0.000 2.014 73 A HA -0.113 4.207 4.320 0.000 0.000 0.218 73 A C 2.129 179.714 177.584 0.003 0.000 1.163 73 A CA 1.295 53.328 52.037 -0.006 0.000 0.652 73 A CB -0.667 18.328 19.000 -0.010 0.000 0.808 73 A HN 0.523 nan 8.150 nan 0.000 0.449 74 N N 0.409 119.112 118.700 0.005 0.000 2.207 74 N HA -0.069 4.671 4.740 0.000 0.000 0.182 74 N C 1.989 177.509 175.510 0.016 0.000 1.020 74 N CA 1.021 54.079 53.050 0.012 0.000 0.858 74 N CB -0.222 38.273 38.487 0.013 0.000 0.991 74 N HN 0.458 nan 8.380 nan 0.000 0.427 75 A N 1.292 124.119 122.820 0.011 0.000 2.024 75 A HA -0.073 4.247 4.320 0.000 0.000 0.220 75 A C 2.458 180.052 177.584 0.016 0.000 1.164 75 A CA 1.005 53.049 52.037 0.013 0.000 0.643 75 A CB -0.600 18.404 19.000 0.007 0.000 0.806 75 A HN 0.080 nan 8.150 nan 0.000 0.451 76 V N -0.110 119.812 119.914 0.013 0.000 2.307 76 V HA -0.208 3.912 4.120 0.000 0.000 0.245 76 V C 2.291 178.398 176.094 0.021 0.000 1.045 76 V CA 2.177 64.485 62.300 0.014 0.000 1.024 76 V CB -0.487 31.341 31.823 0.009 0.000 0.651 76 V HN 0.520 nan 8.190 nan 0.000 0.449 77 K N -0.191 120.222 120.400 0.023 0.000 2.504 77 K HA 0.002 4.322 4.320 0.000 0.000 0.195 77 K C 1.886 178.514 176.600 0.046 0.000 1.036 77 K CA 0.745 57.051 56.287 0.031 0.000 0.984 77 K CB -0.059 32.459 32.500 0.029 0.000 0.788 77 K HN 0.571 nan 8.250 nan 0.000 0.488 78 G N 0.569 109.395 108.800 0.043 0.000 2.524 78 G HA2 -0.142 3.818 3.960 0.000 0.000 0.210 78 G HA3 -0.142 3.818 3.960 0.000 0.000 0.210 78 G C 1.386 176.323 174.900 0.061 0.000 1.187 78 G CA 0.512 45.643 45.100 0.052 0.000 0.825 78 G HN 0.197 nan 8.290 nan 0.000 0.558 79 V N -0.997 118.943 119.914 0.044 0.000 2.867 79 V HA 0.032 4.153 4.120 0.000 0.000 0.260 79 V C 1.635 177.761 176.094 0.053 0.000 1.099 79 V CA 1.925 64.251 62.300 0.044 0.000 1.122 79 V CB -0.321 31.519 31.823 0.028 0.000 0.708 79 V HN 0.117 nan 8.190 nan 0.000 0.490 80 S N 0.600 116.332 115.700 0.052 0.000 2.526 80 S HA 0.350 4.820 4.470 0.000 0.000 0.247 80 S C -0.038 174.601 174.600 0.064 0.000 1.076 80 S CA -0.185 58.042 58.200 0.044 0.000 1.105 80 S CB -0.742 62.474 63.200 0.027 0.000 0.793 80 S HN 0.842 nan 8.310 nan 0.000 0.458 81 E N 0.175 120.452 120.200 0.128 0.000 2.554 81 E HA -0.128 4.222 4.350 0.000 0.000 0.186 81 E C 0.496 177.277 176.600 0.301 0.000 1.411 81 E CA 0.233 56.793 56.400 0.267 0.000 0.678 81 E CB -1.398 28.326 29.700 0.039 0.000 1.130 81 E HN 0.567 nan 8.360 nan 0.000 0.393 82 G N 0.807 109.745 108.800 0.230 0.000 3.374 82 G HA2 0.033 3.993 3.960 0.000 0.000 0.252 82 G HA3 0.033 3.993 3.960 0.000 0.000 0.252 82 G C 0.701 175.702 174.900 0.168 0.000 1.326 82 G CA -0.203 44.988 45.100 0.151 0.000 1.133 82 G HN 0.293 nan 8.290 nan 0.000 0.528 83 Y N 2.407 122.711 120.300 0.007 0.000 1.791 83 Y HA -0.217 4.333 4.550 0.000 0.000 0.180 83 Y C 2.365 178.263 175.900 -0.003 0.000 0.921 83 Y CA 1.086 59.188 58.100 0.004 0.000 0.869 83 Y CB -1.127 37.335 38.460 0.003 0.000 0.820 83 Y HN 0.543 nan 8.280 nan 0.000 0.600 84 S N -0.283 115.529 115.700 0.186 0.000 2.924 84 S HA -0.414 4.056 4.470 0.000 0.000 0.634 84 S C 0.150 174.760 174.600 0.018 0.000 3.063 84 S CA 0.878 59.126 58.200 0.079 0.000 3.276 84 S CB -1.064 62.172 63.200 0.060 0.000 0.332 84 S HN 0.862 nan 8.310 nan 0.000 1.789 85 K N -0.258 120.124 120.400 -0.030 0.000 5.317 85 K HA -0.118 4.202 4.320 0.000 0.000 0.733 85 K C -0.843 175.670 176.600 -0.146 0.000 1.375 85 K CA 1.016 57.236 56.287 -0.111 0.000 1.538 85 K CB -1.448 30.987 32.500 -0.107 0.000 2.164 85 K HN 0.880 nan 8.250 nan 0.000 0.332 86 E N 4.213 124.298 120.200 -0.192 0.000 2.317 86 E HA 0.668 5.018 4.350 0.000 0.000 0.270 86 E C -0.628 175.827 176.600 -0.241 0.000 0.885 86 E CA -1.008 55.294 56.400 -0.164 0.000 0.760 86 E CB 1.844 31.498 29.700 -0.076 0.000 1.227 86 E HN 0.287 nan 8.360 nan 0.000 0.434 87 L N 1.490 122.617 121.223 -0.159 0.000 2.493 87 L HA 0.385 4.725 4.340 0.000 0.000 0.265 87 L C -0.722 176.148 176.870 0.000 0.000 0.954 87 L CA -1.001 53.767 54.840 -0.119 0.000 0.844 87 L CB 1.541 43.500 42.059 -0.167 0.000 1.302 87 L HN 0.280 nan 8.230 nan 0.000 0.405 88 L N 2.973 124.250 121.223 0.090 0.000 2.448 88 L HA 0.466 4.806 4.340 0.000 0.000 0.258 88 L C 0.646 177.652 176.870 0.225 0.000 1.104 88 L CA 0.084 55.011 54.840 0.145 0.000 0.800 88 L CB 1.319 43.472 42.059 0.156 0.000 1.241 88 L HN 0.813 nan 8.230 nan 0.000 0.472 89 I N -3.380 117.336 120.570 0.242 0.000 4.887 89 I HA 0.219 4.389 4.170 0.000 0.000 0.349 89 I C 0.956 177.265 176.117 0.320 0.000 1.266 89 I CA -0.217 61.246 61.300 0.271 0.000 1.376 89 I CB 0.076 38.190 38.000 0.190 0.000 1.556 89 I HN 0.417 nan 8.210 nan 0.000 0.530 90 K N 2.112 122.660 120.400 0.248 0.000 2.396 90 K HA -0.227 4.093 4.320 0.000 0.000 0.113 90 K C 1.016 177.678 176.600 0.103 0.000 1.338 90 K CA 2.287 58.674 56.287 0.167 0.000 0.695 90 K CB -1.868 30.741 32.500 0.181 0.000 0.482 90 K HN 1.055 nan 8.250 nan 0.000 1.033 91 G N -0.290 108.513 108.800 0.006 0.000 2.804 91 G HA2 -0.258 3.702 3.960 0.000 0.000 0.230 91 G HA3 -0.258 3.702 3.960 0.000 0.000 0.230 91 G C 0.527 175.265 174.900 -0.270 0.000 1.386 91 G CA 0.138 45.087 45.100 -0.252 0.000 0.875 91 G HN 0.517 nan 8.290 nan 0.000 0.557 92 I N 0.726 121.037 120.570 -0.432 0.000 5.395 92 I HA 0.395 4.565 4.170 0.000 0.000 0.168 92 I C 2.260 178.299 176.117 -0.130 0.000 1.421 92 I CA 0.023 61.190 61.300 -0.221 0.000 1.273 92 I CB -0.531 37.365 38.000 -0.172 0.000 1.691 92 I HN 0.838 nan 8.210 nan 0.000 0.777 93 G N 1.468 110.265 108.800 -0.004 0.000 2.529 93 G HA2 -0.009 3.951 3.960 0.000 0.000 0.285 93 G HA3 -0.009 3.951 3.960 0.000 0.000 0.285 93 G C -0.854 174.329 174.900 0.471 0.000 0.632 93 G CA 0.453 45.650 45.100 0.161 0.000 2.116 93 G HN 0.176 nan 8.290 nan 0.000 0.538 94 Y N 0.632 120.954 120.300 0.037 0.000 2.536 94 Y HA 0.728 5.278 4.550 0.000 0.000 0.347 94 Y C 0.638 176.564 175.900 0.043 0.000 1.000 94 Y CA -1.658 56.469 58.100 0.045 0.000 1.051 94 Y CB 2.212 40.702 38.460 0.051 0.000 1.259 94 Y HN 0.671 nan 8.280 nan 0.000 0.468 95 R N 0.602 121.179 120.500 0.128 0.000 2.993 95 R HA 0.837 5.177 4.340 0.000 0.000 0.288 95 R C -2.206 174.112 176.300 0.030 0.000 0.982 95 R CA -1.113 55.035 56.100 0.079 0.000 0.832 95 R CB 0.970 31.315 30.300 0.075 0.000 1.340 95 R HN 0.787 nan 8.270 nan 0.000 0.516 96 A N 1.196 124.035 122.820 0.032 0.000 2.408 96 A HA 0.617 4.937 4.320 0.000 0.000 0.295 96 A C -0.344 177.258 177.584 0.031 0.000 1.040 96 A CA -0.881 51.169 52.037 0.022 0.000 0.707 96 A CB 1.679 20.689 19.000 0.018 0.000 1.235 96 A HN 0.689 nan 8.150 nan 0.000 0.418 97 R N -0.015 120.503 120.500 0.030 0.000 2.240 97 R HA 0.597 4.937 4.340 0.000 0.000 0.123 97 R C -0.715 175.611 176.300 0.044 0.000 0.659 97 R CA -0.231 55.888 56.100 0.032 0.000 1.732 97 R CB 0.025 30.339 30.300 0.024 0.000 0.775 97 R HN 0.825 nan 8.270 nan 0.000 0.653 98 L N -0.024 121.222 121.223 0.038 0.000 2.310 98 L HA 0.162 4.502 4.340 0.000 0.000 0.266 98 L C -1.697 175.183 176.870 0.018 0.000 1.432 98 L CA 0.032 54.899 54.840 0.045 0.000 0.696 98 L CB 0.667 42.755 42.059 0.049 0.000 0.898 98 L HN 0.131 nan 8.230 nan 0.000 0.534 99 V N 2.499 122.418 119.914 0.007 0.000 2.405 99 V HA 0.774 4.894 4.120 0.000 0.000 0.264 99 V C 1.448 177.522 176.094 -0.033 0.000 1.048 99 V CA 0.686 62.980 62.300 -0.010 0.000 0.966 99 V CB -0.178 31.639 31.823 -0.009 0.000 1.015 99 V HN 1.035 nan 8.190 nan 0.000 0.477 100 G N 5.284 114.064 108.800 -0.034 0.000 2.642 100 G HA2 -0.256 3.704 3.960 0.000 0.000 0.231 100 G HA3 -0.256 3.704 3.960 0.000 0.000 0.231 100 G C 0.291 175.151 174.900 -0.068 0.000 1.338 100 G CA 0.165 45.233 45.100 -0.054 0.000 0.883 100 G HN 0.644 nan 8.290 nan 0.000 0.570 101 R N 0.585 121.021 120.500 -0.106 0.000 2.346 101 R HA 0.473 4.813 4.340 0.000 0.000 0.225 101 R C 1.230 177.374 176.300 -0.261 0.000 0.987 101 R CA 0.740 56.763 56.100 -0.129 0.000 1.106 101 R CB -0.469 29.752 30.300 -0.131 0.000 1.090 101 R HN 0.853 nan 8.270 nan 0.000 0.502 102 A N 0.575 123.257 122.820 -0.230 0.000 2.284 102 A HA 0.732 5.052 4.320 0.000 0.000 0.317 102 A C -0.601 176.964 177.584 -0.032 0.000 1.120 102 A CA -0.752 51.108 52.037 -0.295 0.000 0.900 102 A CB 0.862 19.728 19.000 -0.223 0.000 1.319 102 A HN 0.300 nan 8.150 nan 0.000 0.494 103 L N -2.005 119.276 121.223 0.097 0.000 2.424 103 L HA 0.798 5.138 4.340 0.000 0.000 0.258 103 L C -0.782 176.138 176.870 0.083 0.000 0.995 103 L CA -0.576 54.346 54.840 0.135 0.000 0.821 103 L CB 2.111 44.312 42.059 0.235 0.000 1.383 103 L HN 0.781 nan 8.230 nan 0.000 0.410 104 E N 2.939 123.168 120.200 0.048 0.000 2.158 104 E HA 0.414 4.764 4.350 0.000 0.000 0.271 104 E C -1.462 175.143 176.600 0.008 0.000 0.911 104 E CA -0.834 55.578 56.400 0.020 0.000 0.767 104 E CB 1.700 31.407 29.700 0.012 0.000 1.120 104 E HN 0.581 nan 8.360 nan 0.000 0.405 105 L N 2.926 124.140 121.223 -0.014 0.000 2.399 105 L HA 0.456 4.796 4.340 0.000 0.000 0.265 105 L C 0.177 177.017 176.870 -0.050 0.000 1.089 105 L CA -0.270 54.547 54.840 -0.037 0.000 0.802 105 L CB 1.321 43.345 42.059 -0.057 0.000 1.180 105 L HN 0.706 nan 8.230 nan 0.000 0.454 106 T N -0.638 113.872 114.554 -0.072 0.000 3.313 106 T HA 0.529 4.879 4.350 0.000 0.000 0.333 106 T C -0.613 173.962 174.700 -0.208 0.000 0.904 106 T CA -0.697 61.360 62.100 -0.071 0.000 1.079 106 T CB 0.611 69.464 68.868 -0.025 0.000 1.017 106 T HN 0.426 nan 8.240 nan 0.000 0.471 107 V N -0.639 119.152 119.914 -0.204 0.000 2.624 107 V HA 0.844 4.964 4.120 0.000 0.000 0.294 107 V C 1.005 176.996 176.094 -0.172 0.000 1.077 107 V CA -0.006 61.913 62.300 -0.634 0.000 0.905 107 V CB 0.680 31.887 31.823 -1.028 0.000 1.025 107 V HN 1.326 nan 8.190 nan 0.000 0.440 108 G N 3.940 112.738 108.800 -0.003 0.000 2.771 108 G HA2 -0.387 3.573 3.960 0.000 0.000 0.239 108 G HA3 -0.387 3.573 3.960 0.000 0.000 0.239 108 G C 0.288 175.171 174.900 -0.029 0.000 1.087 108 G CA 1.396 46.516 45.100 0.033 0.000 0.712 108 G HN 0.950 nan 8.290 nan 0.000 0.541 109 F N 1.461 121.402 119.950 -0.015 0.000 2.098 109 F HA 0.312 4.839 4.527 0.000 0.000 0.251 109 F C 2.244 178.045 175.800 0.003 0.000 1.114 109 F CA 1.630 59.630 58.000 0.000 0.000 1.264 109 F CB -0.088 38.910 39.000 -0.002 0.000 1.704 109 F HN 0.391 nan 8.300 nan 0.000 0.478 110 S N -3.048 112.810 115.700 0.264 0.000 2.911 110 S HA 0.273 4.743 4.470 0.000 0.000 0.261 110 S C -0.616 173.971 174.600 -0.022 0.000 1.021 110 S CA -0.269 57.986 58.200 0.091 0.000 1.222 110 S CB -0.485 62.763 63.200 0.080 0.000 1.171 110 S HN 0.611 nan 8.310 nan 0.000 0.669 111 H N 2.823 121.933 119.070 0.067 0.000 3.162 111 H HA 0.387 4.943 4.556 0.000 0.000 0.309 111 H C -2.895 172.401 175.328 -0.053 0.000 1.156 111 H CA -1.006 55.040 56.048 -0.003 0.000 1.586 111 H CB 1.412 31.159 29.762 -0.025 0.000 1.740 111 H HN 0.138 nan 8.280 nan 0.000 0.525 112 P HA -0.083 nan 4.420 nan 0.000 0.256 112 P C -0.128 177.170 177.300 -0.003 0.000 1.173 112 P CA 0.169 63.275 63.100 0.010 0.000 0.768 112 P CB 0.572 32.277 31.700 0.008 0.000 0.758 113 V N 5.309 125.182 119.914 -0.068 0.000 2.425 113 V HA -0.035 4.085 4.120 0.000 0.000 0.276 113 V C 0.975 177.044 176.094 -0.041 0.000 1.017 113 V CA -0.268 61.980 62.300 -0.087 0.000 1.062 113 V CB 0.410 32.141 31.823 -0.154 0.000 0.997 113 V HN 0.275 nan 8.190 nan 0.000 0.476 114 V N 6.309 126.204 119.914 -0.032 0.000 2.470 114 V HA 0.165 4.285 4.120 0.000 0.000 0.276 114 V C 0.264 176.350 176.094 -0.014 0.000 1.040 114 V CA -0.148 62.141 62.300 -0.018 0.000 1.008 114 V CB 1.098 32.906 31.823 -0.025 0.000 0.990 114 V HN 0.634 nan 8.190 nan 0.000 0.477 115 V N 4.773 124.698 119.914 0.019 0.000 2.320 115 V HA 0.278 4.398 4.120 0.000 0.000 0.268 115 V C 0.283 176.413 176.094 0.060 0.000 1.021 115 V CA -0.564 61.776 62.300 0.066 0.000 0.813 115 V CB 0.913 32.814 31.823 0.130 0.000 1.054 115 V HN 0.970 nan 8.190 nan 0.000 0.444 116 E N 6.164 126.337 120.200 -0.044 0.000 2.392 116 E HA 0.229 4.579 4.350 0.000 0.000 0.264 116 E C -2.169 174.266 176.600 -0.275 0.000 1.024 116 E CA -1.219 55.072 56.400 -0.183 0.000 0.903 116 E CB 1.277 30.899 29.700 -0.130 0.000 0.963 116 E HN 0.421 nan 8.360 nan 0.000 0.432 117 P HA 0.288 nan 4.420 nan 0.000 0.281 117 P C -2.555 174.627 177.300 -0.198 0.000 1.249 117 P CA -1.414 61.312 63.100 -0.623 0.000 0.810 117 P CB 1.003 31.976 31.700 -1.212 0.000 1.008 118 P HA 0.181 nan 4.420 nan 0.000 0.293 118 P C -0.245 177.033 177.300 -0.037 0.000 1.304 118 P CA -0.442 62.646 63.100 -0.019 0.000 0.767 118 P CB 0.662 32.379 31.700 0.029 0.000 1.247 119 E N -0.227 119.957 120.200 -0.026 0.000 2.161 119 E HA 0.260 4.610 4.350 0.000 0.000 0.263 119 E C 0.451 177.039 176.600 -0.021 0.000 1.185 119 E CA 0.442 56.825 56.400 -0.029 0.000 0.938 119 E CB -1.099 28.588 29.700 -0.023 0.000 1.023 119 E HN 0.777 nan 8.360 nan 0.000 0.433 120 G N 4.537 113.319 108.800 -0.030 0.000 2.151 120 G HA2 -0.172 3.788 3.960 0.000 0.000 0.156 120 G HA3 -0.172 3.788 3.960 0.000 0.000 0.156 120 G C -0.094 174.794 174.900 -0.020 0.000 1.017 120 G CA -0.247 44.838 45.100 -0.025 0.000 0.686 120 G HN 0.521 nan 8.290 nan 0.000 0.503 121 I N 0.752 121.318 120.570 -0.006 0.000 2.582 121 I HA 0.426 4.596 4.170 0.000 0.000 0.292 121 I C -0.322 175.841 176.117 0.077 0.000 1.066 121 I CA -0.830 60.502 61.300 0.054 0.000 1.053 121 I CB 2.485 40.590 38.000 0.176 0.000 1.241 121 I HN 0.005 nan 8.210 nan 0.000 0.421 122 T N 5.710 120.323 114.554 0.098 0.000 2.770 122 T HA 0.405 4.755 4.350 0.000 0.000 0.297 122 T C -0.362 174.517 174.700 0.298 0.000 0.997 122 T CA -0.288 61.885 62.100 0.121 0.000 0.949 122 T CB 0.060 68.936 68.868 0.013 0.000 0.941 122 T HN 0.098 nan 8.240 nan 0.000 0.457 123 F N 3.341 123.263 119.950 -0.046 0.000 2.509 123 F HA 0.255 4.782 4.527 0.000 0.000 0.350 123 F C 1.180 176.965 175.800 -0.025 0.000 1.220 123 F CA -1.385 56.592 58.000 -0.038 0.000 1.151 123 F CB -0.504 38.477 39.000 -0.033 0.000 1.379 123 F HN 0.499 nan 8.300 nan 0.000 0.610 124 E N 1.503 121.768 120.200 0.108 0.000 2.301 124 E HA 0.473 4.823 4.350 0.000 0.000 0.275 124 E C -0.610 176.015 176.600 0.042 0.000 1.030 124 E CA -0.474 55.968 56.400 0.069 0.000 0.852 124 E CB 2.120 31.854 29.700 0.057 0.000 1.060 124 E HN 0.212 nan 8.360 nan 0.000 0.401 125 V N 3.658 123.598 119.914 0.043 0.000 2.464 125 V HA 0.173 4.293 4.120 0.000 0.000 0.255 125 V C -2.285 173.826 176.094 0.029 0.000 0.946 125 V CA -1.224 61.095 62.300 0.032 0.000 0.988 125 V CB 0.587 32.434 31.823 0.039 0.000 1.210 125 V HN 0.590 nan 8.190 nan 0.000 0.523 126 P HA 0.425 nan 4.420 nan 0.000 0.266 126 P C -0.150 177.164 177.300 0.023 0.000 1.586 126 P CA 0.454 63.568 63.100 0.025 0.000 1.088 126 P CB 0.514 32.228 31.700 0.024 0.000 1.584 127 E N 3.069 123.284 120.200 0.026 0.000 7.478 127 E HA -0.048 4.302 4.350 0.000 0.000 0.276 127 E C -2.312 174.309 176.600 0.034 0.000 0.815 127 E CA -0.480 55.937 56.400 0.028 0.000 1.620 127 E CB -0.291 29.425 29.700 0.027 0.000 0.902 127 E HN 0.274 nan 8.360 nan 0.000 0.262 128 P HA -0.154 nan 4.420 nan 0.000 0.231 128 P C 0.643 177.977 177.300 0.057 0.000 1.154 128 P CA 1.463 64.590 63.100 0.044 0.000 0.762 128 P CB -0.158 31.569 31.700 0.044 0.000 0.790 129 T N -3.527 111.061 114.554 0.056 0.000 3.448 129 T HA 0.399 4.749 4.350 0.000 0.000 0.271 129 T C 0.095 174.832 174.700 0.061 0.000 1.002 129 T CA -0.675 61.468 62.100 0.072 0.000 0.995 129 T CB 0.050 68.963 68.868 0.075 0.000 1.153 129 T HN -0.049 nan 8.240 nan 0.000 0.510 130 R N 0.616 121.142 120.500 0.043 0.000 2.678 130 R HA 0.465 4.805 4.340 0.000 0.000 0.267 130 R C -2.384 173.921 176.300 0.008 0.000 1.173 130 R CA -0.368 55.749 56.100 0.027 0.000 1.061 130 R CB 2.167 32.481 30.300 0.023 0.000 1.262 130 R HN 0.227 nan 8.270 nan 0.000 0.427 131 V N 5.606 125.510 119.914 -0.018 0.000 2.380 131 V HA 0.499 4.620 4.120 0.000 0.000 0.286 131 V C -0.040 175.999 176.094 -0.092 0.000 1.015 131 V CA -0.709 61.562 62.300 -0.048 0.000 0.834 131 V CB 1.569 33.352 31.823 -0.067 0.000 1.009 131 V HN 0.609 nan 8.190 nan 0.000 0.428 132 R N 3.011 123.471 120.500 -0.066 0.000 2.691 132 R HA 0.899 5.239 4.340 0.000 0.000 0.259 132 R C -1.372 174.871 176.300 -0.094 0.000 1.048 132 R CA -0.793 55.261 56.100 -0.076 0.000 1.086 132 R CB 2.352 32.641 30.300 -0.018 0.000 1.166 132 R HN 0.413 nan 8.270 nan 0.000 0.526 133 V N 0.715 120.566 119.914 -0.105 0.000 2.697 133 V HA 0.117 4.237 4.120 0.000 0.000 0.300 133 V C -0.461 175.579 176.094 -0.090 0.000 1.115 133 V CA -0.893 61.342 62.300 -0.108 0.000 0.912 133 V CB 2.029 33.690 31.823 -0.270 0.000 1.024 133 V HN 0.762 nan 8.190 nan 0.000 0.431 134 S N 2.773 118.407 115.700 -0.109 0.000 2.531 134 S HA 0.583 5.053 4.470 0.000 0.000 0.279 134 S C 0.517 174.962 174.600 -0.260 0.000 1.305 134 S CA 0.137 58.143 58.200 -0.323 0.000 1.058 134 S CB 1.094 63.953 63.200 -0.569 0.000 0.899 134 S HN 1.142 nan 8.310 nan 0.000 0.493 135 G N 1.769 110.410 108.800 -0.265 0.000 2.609 135 G HA2 0.539 4.499 3.960 0.000 0.000 0.308 135 G HA3 0.539 4.499 3.960 0.000 0.000 0.308 135 G C 0.346 175.175 174.900 -0.118 0.000 1.369 135 G CA -0.724 44.294 45.100 -0.137 0.000 0.958 135 G HN 0.707 nan 8.290 nan 0.000 0.499 136 I N 0.723 121.242 120.570 -0.084 0.000 2.500 136 I HA -0.002 4.168 4.170 0.000 0.000 0.252 136 I C 1.576 177.689 176.117 -0.006 0.000 1.142 136 I CA 0.357 61.635 61.300 -0.038 0.000 1.451 136 I CB 0.126 38.109 38.000 -0.028 0.000 1.093 136 I HN 0.401 nan 8.210 nan 0.000 0.430 137 D N 0.716 121.111 120.400 -0.009 0.000 2.301 137 D HA 0.033 4.673 4.640 0.000 0.000 0.287 137 D C 1.025 177.332 176.300 0.011 0.000 1.179 137 D CA 0.496 54.498 54.000 0.004 0.000 1.060 137 D CB 1.240 42.042 40.800 0.004 0.000 1.135 137 D HN -0.102 nan 8.370 nan 0.000 0.531 138 K N -1.587 118.821 120.400 0.014 0.000 3.056 138 K HA -0.023 4.297 4.320 0.000 0.000 0.231 138 K C 1.778 178.391 176.600 0.021 0.000 2.020 138 K CA 0.762 57.061 56.287 0.020 0.000 1.343 138 K CB -0.641 31.872 32.500 0.021 0.000 2.325 138 K HN 0.234 nan 8.250 nan 0.000 0.513 139 Q N 1.362 121.173 119.800 0.019 0.000 2.079 139 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 139 Q C 1.872 177.885 176.000 0.020 0.000 0.974 139 Q CA 2.046 57.861 55.803 0.020 0.000 0.840 139 Q CB -0.293 28.454 28.738 0.015 0.000 0.898 139 Q HN 0.294 nan 8.270 nan 0.000 0.430 140 K N 0.531 120.940 120.400 0.016 0.000 2.032 140 K HA -0.153 4.167 4.320 0.000 0.000 0.209 140 K C 1.916 178.527 176.600 0.019 0.000 1.048 140 K CA 1.748 58.046 56.287 0.018 0.000 0.927 140 K CB -0.199 32.310 32.500 0.015 0.000 0.712 140 K HN 0.191 nan 8.250 nan 0.000 0.441 141 V N 0.534 120.456 119.914 0.013 0.000 2.568 141 V HA -0.200 3.920 4.120 0.000 0.000 0.253 141 V C 2.275 178.376 176.094 0.013 0.000 1.072 141 V CA 2.072 64.373 62.300 0.003 0.000 1.084 141 V CB -0.709 31.114 31.823 -0.000 0.000 0.676 141 V HN 0.639 nan 8.190 nan 0.000 0.469 142 G N -0.959 107.862 108.800 0.035 0.000 2.437 142 G HA2 -0.189 3.771 3.960 0.000 0.000 0.212 142 G HA3 -0.189 3.771 3.960 0.000 0.000 0.212 142 G C 1.444 176.386 174.900 0.070 0.000 1.174 142 G CA 0.746 45.888 45.100 0.069 0.000 0.811 142 G HN 0.477 nan 8.290 nan 0.000 0.537 143 Q N 0.867 120.693 119.800 0.043 0.000 2.045 143 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 143 Q C 2.512 178.534 176.000 0.037 0.000 0.991 143 Q CA 2.437 58.263 55.803 0.037 0.000 0.851 143 Q CB -0.812 27.942 28.738 0.027 0.000 0.911 143 Q HN 0.240 nan 8.270 nan 0.000 0.418 144 V N 1.165 121.094 119.914 0.026 0.000 2.255 144 V HA -0.305 3.815 4.120 0.000 0.000 0.247 144 V C 2.423 178.497 176.094 -0.035 0.000 1.051 144 V CA 2.062 64.367 62.300 0.008 0.000 1.018 144 V CB -1.636 30.195 31.823 0.013 0.000 0.641 144 V HN 0.573 nan 8.190 nan 0.000 0.445 145 A N -0.113 122.681 122.820 -0.042 0.000 1.986 145 A HA -0.167 4.153 4.320 0.000 0.000 0.220 145 A C 2.377 180.008 177.584 0.079 0.000 1.171 145 A CA 2.373 54.364 52.037 -0.077 0.000 0.640 145 A CB -0.738 18.208 19.000 -0.089 0.000 0.811 145 A HN 0.615 nan 8.150 nan 0.000 0.451 146 A N 0.624 123.544 122.820 0.167 0.000 1.825 146 A HA -0.198 4.122 4.320 0.000 0.000 0.214 146 A C 1.764 179.405 177.584 0.096 0.000 1.206 146 A CA 1.456 53.605 52.037 0.186 0.000 0.609 146 A CB -1.015 18.042 19.000 0.096 0.000 0.851 146 A HN 0.705 nan 8.150 nan 0.000 0.445 147 N N 0.012 118.741 118.700 0.048 0.000 2.503 147 N HA -0.141 4.599 4.740 0.000 0.000 0.189 147 N C 1.224 176.743 175.510 0.014 0.000 1.048 147 N CA 1.001 54.067 53.050 0.027 0.000 0.905 147 N CB -0.208 38.292 38.487 0.022 0.000 0.951 147 N HN 0.391 nan 8.380 nan 0.000 0.446 148 I N 0.663 121.231 120.570 -0.003 0.000 2.585 148 I HA -0.091 4.079 4.170 0.000 0.000 0.254 148 I C 2.355 178.463 176.117 -0.015 0.000 1.129 148 I CA 0.795 62.072 61.300 -0.040 0.000 1.455 148 I CB -0.873 37.044 38.000 -0.138 0.000 1.111 148 I HN 0.108 nan 8.210 nan 0.000 0.433 149 R N 1.619 122.139 120.500 0.033 0.000 2.235 149 R HA -0.004 4.336 4.340 0.000 0.000 0.213 149 R C 2.227 178.549 176.300 0.038 0.000 1.059 149 R CA 1.023 57.157 56.100 0.057 0.000 0.997 149 R CB 0.032 30.448 30.300 0.192 0.000 0.884 149 R HN 0.241 nan 8.270 nan 0.000 0.462 150 A N 1.818 124.660 122.820 0.037 0.000 1.892 150 A HA -0.154 4.166 4.320 0.000 0.000 0.218 150 A C 1.794 179.400 177.584 0.036 0.000 1.188 150 A CA 1.368 53.422 52.037 0.029 0.000 0.631 150 A CB -0.455 18.558 19.000 0.022 0.000 0.822 150 A HN 0.342 nan 8.150 nan 0.000 0.447 151 I N -1.144 119.439 120.570 0.022 0.000 3.055 151 I HA -0.066 4.104 4.170 0.000 0.000 0.277 151 I C 0.394 176.602 176.117 0.151 0.000 1.306 151 I CA 1.053 62.368 61.300 0.025 0.000 1.426 151 I CB -1.752 36.218 38.000 -0.050 0.000 1.081 151 I HN 0.125 nan 8.210 nan 0.000 0.502 152 R N 1.413 121.976 120.500 0.104 0.000 2.633 152 R HA 0.236 4.576 4.340 0.000 0.000 0.256 152 R C -0.641 175.668 176.300 0.015 0.000 1.131 152 R CA -0.885 55.273 56.100 0.095 0.000 0.994 152 R CB 1.622 31.965 30.300 0.072 0.000 1.261 152 R HN 0.075 nan 8.270 nan 0.000 0.446 153 K N 3.641 124.040 120.400 -0.001 0.000 2.205 153 K HA 0.405 4.725 4.320 0.000 0.000 0.279 153 K C -1.896 174.652 176.600 -0.086 0.000 1.027 153 K CA -1.279 54.984 56.287 -0.039 0.000 0.932 153 K CB 1.204 33.688 32.500 -0.027 0.000 1.032 153 K HN 0.122 nan 8.250 nan 0.000 0.466 154 P HA -0.186 nan 4.420 nan 0.000 0.208 154 P C 0.660 177.900 177.300 -0.099 0.000 1.180 154 P CA 1.106 64.070 63.100 -0.227 0.000 0.935 154 P CB -0.041 31.562 31.700 -0.162 0.000 0.785 155 S N -1.705 113.944 115.700 -0.085 0.000 2.954 155 S HA 0.172 4.642 4.470 0.000 0.000 0.255 155 S C 0.625 175.188 174.600 -0.061 0.000 1.459 155 S CA 0.802 58.925 58.200 -0.129 0.000 1.009 155 S CB -0.594 62.516 63.200 -0.150 0.000 0.900 155 S HN 0.420 nan 8.310 nan 0.000 0.544 156 A N 0.180 122.975 122.820 -0.042 0.000 2.199 156 A HA 0.255 4.575 4.320 0.000 0.000 0.226 156 A C 0.124 177.790 177.584 0.135 0.000 2.886 156 A CA 0.463 52.520 52.037 0.032 0.000 1.837 156 A CB -1.484 17.532 19.000 0.026 0.000 0.196 156 A HN 1.750 nan 8.150 nan 0.000 0.751 157 Y N 0.744 121.000 120.300 -0.073 0.000 4.604 157 Y HA -0.262 4.288 4.550 0.000 0.000 0.230 157 Y C -0.003 175.979 175.900 0.136 0.000 1.066 157 Y CA 2.598 60.711 58.100 0.021 0.000 1.990 157 Y CB -2.523 35.972 38.460 0.060 0.000 1.619 157 Y HN 1.355 nan 8.280 nan 0.000 0.649 158 H N -1.502 117.667 119.070 0.164 0.000 6.055 158 H HA 0.141 4.697 4.556 0.000 0.000 0.831 158 H C 0.323 175.677 175.328 0.044 0.000 1.879 158 H CA 0.721 56.821 56.048 0.087 0.000 1.391 158 H CB -0.773 29.009 29.762 0.035 0.000 4.404 158 H HN 0.345 nan 8.280 nan 0.000 0.658 159 E N 2.114 122.409 120.200 0.158 0.000 0.628 159 E HA 0.061 4.411 4.350 0.000 0.000 0.133 159 E C -0.039 176.632 176.600 0.118 0.000 2.506 159 E CA 0.835 57.291 56.400 0.094 0.000 1.497 159 E CB -0.358 29.357 29.700 0.025 0.000 0.519 159 E HN 0.434 nan 8.360 nan 0.000 0.904 160 K N 0.710 121.127 120.400 0.028 0.000 2.613 160 K HA 0.554 4.874 4.320 0.000 0.000 0.186 160 K C 0.672 177.339 176.600 0.111 0.000 1.126 160 K CA 0.179 56.464 56.287 -0.002 0.000 1.230 160 K CB -0.914 31.409 32.500 -0.294 0.000 1.713 160 K HN 0.638 nan 8.250 nan 0.000 0.491 161 G N 0.564 109.456 108.800 0.154 0.000 2.880 161 G HA2 -0.225 3.735 3.960 0.000 0.000 0.617 161 G HA3 -0.225 3.735 3.960 0.000 0.000 0.617 161 G C -0.362 174.401 174.900 -0.228 0.000 1.493 161 G CA -0.366 44.713 45.100 -0.035 0.000 0.916 161 G HN 0.402 nan 8.290 nan 0.000 0.553 162 I N 0.071 120.473 120.570 -0.280 0.000 2.566 162 I HA 0.694 4.864 4.170 0.000 0.000 0.303 162 I C 0.104 175.955 176.117 -0.442 0.000 0.983 162 I CA -0.800 60.380 61.300 -0.199 0.000 1.235 162 I CB 1.246 39.219 38.000 -0.046 0.000 1.386 162 I HN 0.512 nan 8.210 nan 0.000 0.494 163 Y N 1.747 122.119 120.300 0.120 0.000 2.669 163 Y HA 0.424 4.974 4.550 0.000 0.000 0.335 163 Y C -0.324 175.691 175.900 0.191 0.000 1.116 163 Y CA -0.611 57.585 58.100 0.160 0.000 1.081 163 Y CB 0.934 39.467 38.460 0.121 0.000 1.297 163 Y HN 0.310 nan 8.280 nan 0.000 0.484 164 Y N 0.033 120.456 120.300 0.206 0.000 2.737 164 Y HA 0.522 5.072 4.550 0.000 0.000 0.190 164 Y C 1.497 177.455 175.900 0.097 0.000 0.946 164 Y CA 0.979 59.142 58.100 0.106 0.000 1.347 164 Y CB -0.337 38.168 38.460 0.075 0.000 1.071 164 Y HN 0.596 nan 8.280 nan 0.000 0.460 165 A N -0.705 122.294 122.820 0.299 0.000 2.600 165 A HA 0.421 4.741 4.320 0.000 0.000 0.252 165 A C 1.109 178.770 177.584 0.127 0.000 1.200 165 A CA 0.475 52.603 52.037 0.153 0.000 0.981 165 A CB -0.868 18.206 19.000 0.123 0.000 1.207 165 A HN 0.498 nan 8.150 nan 0.000 0.577 166 G N -0.043 108.860 108.800 0.173 0.000 2.527 166 G HA2 0.442 4.402 3.960 0.000 0.000 0.279 166 G HA3 0.442 4.402 3.960 0.000 0.000 0.279 166 G C -0.462 174.486 174.900 0.080 0.000 1.374 166 G CA 0.027 45.197 45.100 0.117 0.000 1.053 166 G HN 0.314 nan 8.290 nan 0.000 0.539 167 E N -0.091 120.153 120.200 0.074 0.000 2.290 167 E HA 0.336 4.686 4.350 0.000 0.000 0.274 167 E C -2.410 174.247 176.600 0.096 0.000 0.889 167 E CA -1.358 55.064 56.400 0.037 0.000 0.760 167 E CB 2.249 31.958 29.700 0.015 0.000 1.206 167 E HN 0.317 nan 8.360 nan 0.000 0.419 168 P HA 0.011 nan 4.420 nan 0.000 0.266 168 P C -0.283 177.195 177.300 0.296 0.000 1.419 168 P CA -0.198 63.072 63.100 0.283 0.000 1.112 168 P CB 0.174 32.090 31.700 0.359 0.000 1.438 169 V N 6.263 126.327 119.914 0.251 0.000 2.425 169 V HA -0.081 4.039 4.120 0.000 0.000 0.276 169 V C 2.227 178.472 176.094 0.252 0.000 1.017 169 V CA -0.264 62.137 62.300 0.168 0.000 1.062 169 V CB -0.104 31.791 31.823 0.120 0.000 0.997 169 V HN 0.590 nan 8.190 nan 0.000 0.476 170 R N 4.712 125.188 120.500 -0.041 0.000 2.270 170 R HA -0.186 4.154 4.340 0.000 0.000 0.260 170 R C 0.322 176.816 176.300 0.323 0.000 1.127 170 R CA 2.856 58.829 56.100 -0.211 0.000 0.969 170 R CB -1.473 28.750 30.300 -0.128 0.000 0.918 170 R HN 1.419 nan 8.270 nan 0.000 0.455 171 L N 0.000 121.378 121.223 0.259 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502