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 1iwd_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPSFVDWRSK GAVNSIKNQK QcGSCWAFSA VAAVESINKI RTGQLISLSE DATA SEQUENCE QELVDcDTAS HGcNGGWMNN AFQYIITNGG IDTQQNYPYS AVQGScKPYR DATA SEQUENCE LRVVSINGFQ RVTRNNESAL QSAVASQPVS VTVEAAGAPF QHYSSGIFTG DATA SEQUENCE PcGTAQNHGV VIVGYGTQSG KNYWIVRNSW GQNWGNQGYI WMERNVASSA DATA SEQUENCE GLcGIAQLPS YPTKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.921 176.870 0.084 0.000 1.165 1 L CA 0.000 54.879 54.840 0.065 0.000 0.813 1 L CB 0.000 42.091 42.059 0.054 0.000 0.961 2 P HA 0.270 nan 4.420 nan 0.000 0.265 2 P C 0.506 177.907 177.300 0.169 0.000 1.187 2 P CA 0.323 63.468 63.100 0.074 0.000 0.766 2 P CB 0.666 32.351 31.700 -0.026 0.000 0.820 3 S N 1.074 116.853 115.700 0.131 0.000 2.501 3 S HA 0.100 4.572 4.470 0.002 0.000 0.220 3 S C 0.186 174.918 174.600 0.220 0.000 0.997 3 S CA -0.122 58.183 58.200 0.175 0.000 0.919 3 S CB -0.247 63.012 63.200 0.098 0.000 0.778 3 S HN 0.442 nan 8.310 nan 0.000 0.523 4 F N 1.120 121.004 119.950 -0.111 0.000 2.561 4 F HA 0.694 5.222 4.527 0.002 0.000 0.313 4 F C -1.637 173.885 175.800 -0.463 0.000 1.126 4 F CA -1.128 56.716 58.000 -0.260 0.000 0.918 4 F CB 2.030 40.953 39.000 -0.129 0.000 1.199 4 F HN -0.124 nan 8.300 nan 0.000 0.444 5 V N 4.860 123.878 119.914 -1.492 0.000 2.733 5 V HA 0.433 4.555 4.120 0.002 0.000 0.306 5 V C -1.716 173.610 176.094 -1.279 0.000 1.084 5 V CA -0.626 60.869 62.300 -1.342 0.000 0.905 5 V CB 1.979 33.069 31.823 -1.222 0.000 1.010 5 V HN 0.681 nan 8.190 nan 0.000 0.424 6 D N 2.632 122.396 120.400 -1.060 0.000 2.375 6 D HA 0.271 4.913 4.640 0.002 0.000 0.241 6 D C 0.084 176.116 176.300 -0.446 0.000 1.361 6 D CA -0.438 53.193 54.000 -0.615 0.000 0.995 6 D CB 1.024 41.570 40.800 -0.424 0.000 1.312 6 D HN 0.482 nan 8.370 nan 0.000 0.576 7 W N 2.448 123.645 121.300 -0.173 0.000 2.525 7 W HA 0.010 4.670 4.660 0.000 0.000 0.259 7 W C 2.104 178.585 176.519 -0.062 0.000 1.253 7 W CA 0.065 57.349 57.345 -0.102 0.000 1.262 7 W CB 0.221 29.637 29.460 -0.074 0.000 1.122 7 W HN 0.281 nan 8.180 nan 0.000 0.607 8 R N -0.049 120.505 120.500 0.090 0.000 2.115 8 R HA -0.121 4.221 4.340 0.002 0.000 0.230 8 R C 2.327 178.655 176.300 0.047 0.000 1.111 8 R CA 1.661 57.799 56.100 0.063 0.000 0.976 8 R CB -0.791 29.495 30.300 -0.024 0.000 0.870 8 R HN 0.148 nan 8.270 nan 0.000 0.445 9 S N 0.447 116.150 115.700 0.006 0.000 2.515 9 S HA 0.030 4.502 4.470 0.002 0.000 0.231 9 S C 1.377 175.985 174.600 0.014 0.000 0.987 9 S CA 0.600 58.807 58.200 0.011 0.000 0.936 9 S CB 0.206 63.411 63.200 0.008 0.000 0.766 9 S HN 0.062 nan 8.310 nan 0.000 0.528 10 K N 0.819 121.239 120.400 0.034 0.000 2.372 10 K HA 0.280 4.601 4.320 0.002 0.000 0.200 10 K C 1.188 177.860 176.600 0.120 0.000 1.022 10 K CA 0.482 56.813 56.287 0.075 0.000 1.125 10 K CB -0.016 32.552 32.500 0.112 0.000 0.855 10 K HN 0.534 nan 8.250 nan 0.000 0.524 11 G N 1.406 110.269 108.800 0.104 0.000 2.179 11 G HA2 -0.335 3.626 3.960 0.002 0.000 0.257 11 G HA3 -0.335 3.626 3.960 0.002 0.000 0.257 11 G C 0.707 175.670 174.900 0.105 0.000 1.010 11 G CA 0.533 45.689 45.100 0.093 0.000 0.736 11 G HN 0.404 nan 8.290 nan 0.000 0.513 12 A N -1.069 121.841 122.820 0.150 0.000 2.387 12 A HA 0.682 5.003 4.320 0.002 0.000 0.234 12 A C 0.708 178.342 177.584 0.083 0.000 1.253 12 A CA 0.893 52.998 52.037 0.114 0.000 0.894 12 A CB 0.664 19.753 19.000 0.150 0.000 0.963 12 A HN 0.998 nan 8.150 nan 0.000 0.508 13 V N 1.129 121.109 119.914 0.109 0.000 2.540 13 V HA 0.265 4.386 4.120 0.002 0.000 0.302 13 V C -0.209 175.947 176.094 0.103 0.000 1.035 13 V CA -1.124 61.241 62.300 0.109 0.000 0.873 13 V CB 1.613 33.532 31.823 0.160 0.000 0.992 13 V HN 0.443 nan 8.190 nan 0.000 0.428 14 N N 2.034 120.783 118.700 0.081 0.000 2.354 14 N HA 0.193 4.934 4.740 0.002 0.000 0.246 14 N C 0.326 175.896 175.510 0.099 0.000 1.285 14 N CA 0.100 53.193 53.050 0.071 0.000 0.925 14 N CB 0.989 39.500 38.487 0.040 0.000 1.174 14 N HN 0.692 nan 8.380 nan 0.000 0.478 15 S N 0.605 116.357 115.700 0.087 0.000 2.579 15 S HA 0.165 4.636 4.470 0.002 0.000 0.275 15 S C 0.516 175.165 174.600 0.082 0.000 1.345 15 S CA -0.538 57.722 58.200 0.100 0.000 1.031 15 S CB 0.267 63.516 63.200 0.082 0.000 0.892 15 S HN 0.329 nan 8.310 nan 0.000 0.529 16 I N 2.670 123.288 120.570 0.080 0.000 2.710 16 I HA 0.049 4.221 4.170 0.002 0.000 0.286 16 I C 0.797 176.929 176.117 0.026 0.000 1.181 16 I CA 0.872 62.178 61.300 0.009 0.000 1.430 16 I CB -0.132 37.859 38.000 -0.015 0.000 1.367 16 I HN 0.609 nan 8.210 nan 0.000 0.577 17 K N 4.840 125.246 120.400 0.009 0.000 2.280 17 K HA 0.424 4.746 4.320 0.002 0.000 0.234 17 K C -0.415 176.145 176.600 -0.066 0.000 1.028 17 K CA -0.859 55.452 56.287 0.040 0.000 0.882 17 K CB 1.699 34.309 32.500 0.183 0.000 1.194 17 K HN 0.508 nan 8.250 nan 0.000 0.458 18 N N 1.041 119.680 118.700 -0.102 0.000 2.480 18 N HA -0.004 4.738 4.740 0.002 0.000 0.289 18 N C 0.319 175.616 175.510 -0.355 0.000 1.073 18 N CA -0.180 52.765 53.050 -0.175 0.000 0.885 18 N CB 1.131 39.613 38.487 -0.008 0.000 1.421 18 N HN 0.605 nan 8.380 nan 0.000 0.503 19 Q N 3.120 122.514 119.800 -0.677 0.000 2.369 19 Q HA 0.003 4.345 4.340 0.002 0.000 0.206 19 Q C -0.022 175.989 176.000 0.018 0.000 0.963 19 Q CA 0.639 56.044 55.803 -0.662 0.000 0.894 19 Q CB 0.078 28.345 28.738 -0.784 0.000 0.965 19 Q HN 0.563 nan 8.270 nan 0.000 0.475 20 K N -0.469 119.917 120.400 -0.023 0.000 1.898 20 K HA -0.204 4.118 4.320 0.002 0.000 0.256 20 K C -0.021 176.560 176.600 -0.032 0.000 1.652 20 K CA 1.583 57.872 56.287 0.004 0.000 0.589 20 K CB -1.110 31.440 32.500 0.083 0.000 0.785 20 K HN 0.194 nan 8.250 nan 0.000 0.824 21 Q N 0.467 120.255 119.800 -0.021 0.000 2.642 21 Q HA 0.215 4.556 4.340 0.002 0.000 0.319 21 Q C -0.248 175.746 176.000 -0.009 0.000 1.030 21 Q CA 0.244 56.023 55.803 -0.040 0.000 0.943 21 Q CB -0.174 28.537 28.738 -0.045 0.000 1.323 21 Q HN 0.404 nan 8.270 nan 0.000 0.419 22 c N -1.213 117.405 118.600 0.030 0.000 2.609 22 c HA 0.704 5.275 4.570 0.002 0.000 0.313 22 c C 0.908 175.053 174.090 0.092 0.000 1.175 22 c CA -0.627 55.745 56.329 0.073 0.000 1.434 22 c CB 1.317 43.902 42.510 0.125 0.000 2.005 22 c HN 0.644 nan 8.230 nan 0.000 0.471 23 G N 3.833 112.696 108.800 0.104 0.000 3.102 23 G HA2 0.343 4.305 3.960 0.002 0.000 0.264 23 G HA3 0.343 4.305 3.960 0.002 0.000 0.264 23 G C 0.718 175.762 174.900 0.241 0.000 0.788 23 G CA 0.446 45.627 45.100 0.134 0.000 2.029 23 G HN 1.319 nan 8.290 nan 0.000 0.608 24 S N -0.846 114.939 115.700 0.142 0.000 2.664 24 S HA -0.029 4.442 4.470 0.002 0.000 0.245 24 S C 2.046 176.524 174.600 -0.203 0.000 1.019 24 S CA 0.201 58.345 58.200 -0.093 0.000 0.996 24 S CB -0.804 62.425 63.200 0.047 0.000 0.878 24 S HN 0.799 nan 8.310 nan 0.000 0.493 25 C N 1.241 120.543 119.300 0.004 0.000 2.403 25 C HA -0.085 4.377 4.460 0.002 0.000 0.277 25 C C 2.692 177.611 174.990 -0.119 0.000 1.248 25 C CA 0.719 59.726 59.018 -0.018 0.000 1.762 25 C CB -2.043 25.750 27.740 0.089 0.000 2.014 25 C HN 0.876 nan 8.230 nan 0.000 0.486 26 W N 2.444 123.660 121.300 -0.140 0.000 2.342 26 W HA 0.011 4.672 4.660 0.002 0.000 0.297 26 W C 2.216 178.614 176.519 -0.202 0.000 1.213 26 W CA 1.489 58.702 57.345 -0.219 0.000 1.251 26 W CB -1.569 27.711 29.460 -0.300 0.000 1.136 26 W HN 0.494 nan 8.180 nan 0.000 0.526 27 A N 0.610 122.761 122.820 -1.116 0.000 1.897 27 A HA -0.020 4.302 4.320 0.002 0.000 0.215 27 A C 1.882 179.085 177.584 -0.635 0.000 1.181 27 A CA 1.190 52.590 52.037 -1.061 0.000 0.620 27 A CB -1.320 16.792 19.000 -1.479 0.000 0.821 27 A HN 0.169 nan 8.150 nan 0.000 0.443 28 F N 0.166 119.799 119.950 -0.528 0.000 2.146 28 F HA -0.123 4.405 4.527 0.002 0.000 0.298 28 F C 2.969 178.599 175.800 -0.284 0.000 1.096 28 F CA 1.549 59.322 58.000 -0.379 0.000 1.275 28 F CB -0.413 38.376 39.000 -0.352 0.000 1.008 28 F HN 0.271 nan 8.300 nan 0.000 0.480 29 S N -0.116 115.517 115.700 -0.111 0.000 2.356 29 S HA -0.176 4.296 4.470 0.002 0.000 0.223 29 S C 2.329 176.877 174.600 -0.086 0.000 1.032 29 S CA 1.211 59.344 58.200 -0.112 0.000 1.005 29 S CB -0.590 62.528 63.200 -0.137 0.000 0.867 29 S HN 0.285 nan 8.310 nan 0.000 0.449 30 A N 0.856 123.573 122.820 -0.171 0.000 1.877 30 A HA -0.000 4.321 4.320 0.002 0.000 0.216 30 A C 2.375 179.966 177.584 0.010 0.000 1.186 30 A CA 1.828 53.768 52.037 -0.163 0.000 0.620 30 A CB -1.151 17.570 19.000 -0.466 0.000 0.822 30 A HN 0.459 nan 8.150 nan 0.000 0.443 31 V N -0.076 119.756 119.914 -0.137 0.000 2.343 31 V HA -0.261 3.861 4.120 0.002 0.000 0.247 31 V C 3.063 179.116 176.094 -0.069 0.000 1.051 31 V CA 1.953 64.177 62.300 -0.127 0.000 1.036 31 V CB -1.231 30.418 31.823 -0.290 0.000 0.654 31 V HN 0.626 nan 8.190 nan 0.000 0.451 32 A N -0.030 122.748 122.820 -0.070 0.000 1.908 32 A HA -0.152 4.169 4.320 0.002 0.000 0.218 32 A C 2.414 179.992 177.584 -0.010 0.000 1.181 32 A CA 2.178 54.194 52.037 -0.034 0.000 0.627 32 A CB -0.760 18.225 19.000 -0.026 0.000 0.818 32 A HN 0.586 nan 8.150 nan 0.000 0.445 33 A N -0.746 122.094 122.820 0.034 0.000 1.930 33 A HA 0.048 4.370 4.320 0.002 0.000 0.217 33 A C 2.214 179.801 177.584 0.006 0.000 1.175 33 A CA 1.695 53.755 52.037 0.040 0.000 0.627 33 A CB -0.767 18.332 19.000 0.164 0.000 0.815 33 A HN 0.372 nan 8.150 nan 0.000 0.443 34 V N 0.095 120.041 119.914 0.054 0.000 2.358 34 V HA -0.242 3.879 4.120 0.002 0.000 0.246 34 V C 2.363 178.443 176.094 -0.023 0.000 1.047 34 V CA 2.159 64.471 62.300 0.019 0.000 1.035 34 V CB -0.841 31.022 31.823 0.067 0.000 0.658 34 V HN 0.635 nan 8.190 nan 0.000 0.452 35 E N 0.209 120.393 120.200 -0.025 0.000 2.085 35 E HA -0.199 4.152 4.350 0.002 0.000 0.194 35 E C 2.410 178.981 176.600 -0.049 0.000 0.994 35 E CA 1.711 58.092 56.400 -0.032 0.000 0.801 35 E CB -0.229 29.454 29.700 -0.028 0.000 0.743 35 E HN 0.513 nan 8.360 nan 0.000 0.453 36 S N 0.737 116.393 115.700 -0.075 0.000 2.355 36 S HA -0.137 4.335 4.470 0.002 0.000 0.222 36 S C 1.997 176.484 174.600 -0.189 0.000 1.031 36 S CA 0.696 58.815 58.200 -0.135 0.000 0.993 36 S CB -0.143 62.938 63.200 -0.198 0.000 0.859 36 S HN 0.157 nan 8.310 nan 0.000 0.453 37 I N 2.850 123.314 120.570 -0.176 0.000 2.493 37 I HA -0.102 4.070 4.170 0.002 0.000 0.254 37 I C 1.947 177.999 176.117 -0.109 0.000 1.160 37 I CA 0.979 62.174 61.300 -0.174 0.000 1.445 37 I CB -0.507 37.409 38.000 -0.140 0.000 1.086 37 I HN 0.284 nan 8.210 nan 0.000 0.433 38 N N 0.484 119.140 118.700 -0.074 0.000 2.142 38 N HA -0.271 4.470 4.740 0.002 0.000 0.186 38 N C 1.997 177.484 175.510 -0.038 0.000 1.023 38 N CA 1.297 54.320 53.050 -0.044 0.000 0.852 38 N CB 0.003 38.474 38.487 -0.027 0.000 0.998 38 N HN 0.210 nan 8.380 nan 0.000 0.424 39 K N 1.539 121.914 120.400 -0.043 0.000 2.025 39 K HA 0.005 4.327 4.320 0.002 0.000 0.207 39 K C 2.023 178.610 176.600 -0.021 0.000 1.049 39 K CA 1.051 57.326 56.287 -0.020 0.000 0.933 39 K CB -0.481 32.014 32.500 -0.008 0.000 0.714 39 K HN 0.235 nan 8.250 nan 0.000 0.438 40 I N 0.502 121.033 120.570 -0.065 0.000 2.286 40 I HA -0.262 3.910 4.170 0.002 0.000 0.248 40 I C 2.307 178.407 176.117 -0.028 0.000 1.115 40 I CA 1.121 62.386 61.300 -0.058 0.000 1.392 40 I CB -0.160 37.726 38.000 -0.189 0.000 1.065 40 I HN 0.144 nan 8.210 nan 0.000 0.418 41 R N 0.010 120.486 120.500 -0.041 0.000 2.112 41 R HA 0.003 4.345 4.340 0.002 0.000 0.216 41 R C 2.189 178.484 176.300 -0.009 0.000 1.080 41 R CA 1.800 57.886 56.100 -0.023 0.000 0.996 41 R CB -0.647 29.635 30.300 -0.031 0.000 0.902 41 R HN 0.446 nan 8.270 nan 0.000 0.449 42 T N -4.089 110.460 114.554 -0.008 0.000 3.001 42 T HA 0.220 4.572 4.350 0.002 0.000 0.251 42 T C 1.295 175.999 174.700 0.007 0.000 1.040 42 T CA 0.742 62.842 62.100 -0.000 0.000 0.985 42 T CB 0.816 69.683 68.868 -0.002 0.000 1.011 42 T HN 0.338 nan 8.240 nan 0.000 0.509 43 G N 0.689 109.494 108.800 0.010 0.000 2.176 43 G HA2 -0.232 3.730 3.960 0.002 0.000 0.253 43 G HA3 -0.232 3.730 3.960 0.002 0.000 0.253 43 G C -0.159 174.752 174.900 0.019 0.000 0.979 43 G CA 0.231 45.342 45.100 0.019 0.000 0.641 43 G HN 0.833 nan 8.290 nan 0.000 0.530 44 Q N -0.393 119.415 119.800 0.013 0.000 2.333 44 Q HA 0.748 5.089 4.340 0.002 0.000 0.267 44 Q C -0.696 175.311 176.000 0.012 0.000 1.012 44 Q CA -0.835 54.976 55.803 0.014 0.000 0.824 44 Q CB 1.562 30.307 28.738 0.012 0.000 1.290 44 Q HN 0.449 nan 8.270 nan 0.000 0.449 45 L N 5.688 126.922 121.223 0.018 0.000 2.262 45 L HA 0.590 4.931 4.340 0.002 0.000 0.288 45 L C -1.529 175.351 176.870 0.016 0.000 1.035 45 L CA 0.116 54.966 54.840 0.017 0.000 0.820 45 L CB 0.503 42.578 42.059 0.028 0.000 1.204 45 L HN 0.683 nan 8.230 nan 0.000 0.424 46 I N 3.254 123.829 120.570 0.009 0.000 2.474 46 I HA 0.319 4.491 4.170 0.002 0.000 0.294 46 I C 0.087 176.205 176.117 0.002 0.000 1.005 46 I CA -0.671 60.634 61.300 0.009 0.000 1.113 46 I CB 2.058 40.064 38.000 0.009 0.000 1.289 46 I HN 0.522 nan 8.210 nan 0.000 0.436 47 S N 6.416 122.118 115.700 0.004 0.000 2.474 47 S HA 0.537 5.009 4.470 0.002 0.000 0.276 47 S C -0.323 174.264 174.600 -0.022 0.000 1.227 47 S CA -0.445 57.750 58.200 -0.010 0.000 1.050 47 S CB 0.055 63.256 63.200 0.002 0.000 0.939 47 S HN 0.370 nan 8.310 nan 0.000 0.490 48 L N 3.203 124.394 121.223 -0.053 0.000 2.365 48 L HA 0.536 4.877 4.340 0.002 0.000 0.267 48 L C 0.586 177.379 176.870 -0.128 0.000 1.033 48 L CA -0.858 53.942 54.840 -0.067 0.000 0.802 48 L CB 1.394 43.415 42.059 -0.063 0.000 1.267 48 L HN 0.530 nan 8.230 nan 0.000 0.457 49 S N -0.363 115.257 115.700 -0.133 0.000 2.399 49 S HA 0.145 4.616 4.470 0.002 0.000 0.301 49 S C 0.549 174.930 174.600 -0.365 0.000 1.093 49 S CA -0.529 57.543 58.200 -0.214 0.000 1.077 49 S CB 0.525 63.615 63.200 -0.184 0.000 0.980 49 S HN 0.587 nan 8.310 nan 0.000 0.494 50 E N 3.011 122.912 120.200 -0.498 0.000 2.152 50 E HA -0.090 4.261 4.350 0.002 0.000 0.192 50 E C 1.855 178.163 176.600 -0.487 0.000 0.983 50 E CA 0.704 56.687 56.400 -0.695 0.000 0.818 50 E CB -0.068 28.826 29.700 -1.345 0.000 0.758 50 E HN 0.690 nan 8.360 nan 0.000 0.467 51 Q N 0.980 120.592 119.800 -0.314 0.000 2.124 51 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 51 Q C 1.898 177.525 176.000 -0.621 0.000 0.977 51 Q CA 1.770 57.404 55.803 -0.282 0.000 0.850 51 Q CB -0.087 28.558 28.738 -0.155 0.000 0.901 51 Q HN 0.403 nan 8.270 nan 0.000 0.429 52 E N -0.658 118.974 120.200 -0.946 0.000 2.085 52 E HA -0.191 4.160 4.350 0.002 0.000 0.194 52 E C 1.797 178.093 176.600 -0.508 0.000 0.994 52 E CA 1.190 57.056 56.400 -0.890 0.000 0.801 52 E CB -0.134 29.234 29.700 -0.553 0.000 0.743 52 E HN 0.449 nan 8.360 nan 0.000 0.453 53 L N 0.092 121.034 121.223 -0.469 0.000 2.056 53 L HA -0.164 4.177 4.340 0.002 0.000 0.207 53 L C 2.547 179.302 176.870 -0.192 0.000 1.078 53 L CA 0.689 55.277 54.840 -0.420 0.000 0.749 53 L CB -0.377 41.418 42.059 -0.440 0.000 0.901 53 L HN 0.105 nan 8.230 nan 0.000 0.433 54 V N -0.021 119.764 119.914 -0.214 0.000 2.332 54 V HA -0.298 3.823 4.120 0.002 0.000 0.248 54 V C 2.008 178.115 176.094 0.022 0.000 1.055 54 V CA 1.996 64.302 62.300 0.010 0.000 1.038 54 V CB -0.487 31.325 31.823 -0.019 0.000 0.651 54 V HN 0.457 nan 8.190 nan 0.000 0.450 55 D N -1.100 119.261 120.400 -0.065 0.000 2.183 55 D HA -0.046 4.595 4.640 0.002 0.000 0.205 55 D C 1.907 178.190 176.300 -0.028 0.000 0.962 55 D CA 1.381 55.376 54.000 -0.007 0.000 0.849 55 D CB -0.105 40.739 40.800 0.074 0.000 0.978 55 D HN 0.495 nan 8.370 nan 0.000 0.488 56 c N 0.278 118.792 118.600 -0.145 0.000 2.865 56 c HA 0.116 4.688 4.570 0.002 0.000 0.280 56 c C 0.911 174.836 174.090 -0.274 0.000 1.255 56 c CA -0.837 55.392 56.329 -0.167 0.000 1.705 56 c CB -0.037 42.389 42.510 -0.140 0.000 2.080 56 c HN 0.121 nan 8.230 nan 0.000 0.591 57 D N 2.091 122.258 120.400 -0.387 0.000 2.435 57 D HA 0.060 4.702 4.640 0.002 0.000 0.230 57 D C 1.401 177.668 176.300 -0.055 0.000 1.215 57 D CA 0.311 54.178 54.000 -0.221 0.000 0.947 57 D CB 0.646 41.362 40.800 -0.140 0.000 1.048 57 D HN 0.478 nan 8.370 nan 0.000 0.512 58 T N 0.290 114.849 114.554 0.007 0.000 3.113 58 T HA 0.027 4.379 4.350 0.002 0.000 0.263 58 T C 1.568 176.278 174.700 0.017 0.000 1.143 58 T CA 0.554 62.666 62.100 0.020 0.000 1.090 58 T CB 0.123 69.015 68.868 0.040 0.000 0.922 58 T HN 0.249 nan 8.240 nan 0.000 0.521 59 A N 0.775 123.593 122.820 -0.004 0.000 2.132 59 A HA 0.444 4.765 4.320 0.002 0.000 0.213 59 A C 1.640 179.160 177.584 -0.106 0.000 1.154 59 A CA -0.105 51.923 52.037 -0.015 0.000 0.753 59 A CB -0.031 18.965 19.000 -0.008 0.000 0.826 59 A HN 0.467 nan 8.150 nan 0.000 0.469 60 S N -1.171 114.382 115.700 -0.245 0.000 2.713 60 S HA 0.396 4.868 4.470 0.002 0.000 0.277 60 S C 0.018 174.449 174.600 -0.282 0.000 1.168 60 S CA -0.449 57.379 58.200 -0.621 0.000 0.994 60 S CB 0.234 62.720 63.200 -1.189 0.000 1.054 60 S HN 0.604 nan 8.310 nan 0.000 0.555 61 H N 0.285 119.105 119.070 -0.415 0.000 2.472 61 H HA 0.395 4.952 4.556 0.003 0.000 0.287 61 H C 1.313 176.611 175.328 -0.051 0.000 1.112 61 H CA -0.283 55.650 56.048 -0.193 0.000 1.021 61 H CB -0.169 29.479 29.762 -0.190 0.000 1.635 61 H HN 0.852 nan 8.280 nan 0.000 0.559 62 G N 0.539 109.431 108.800 0.153 0.000 2.622 62 G HA2 -0.418 3.543 3.960 0.002 0.000 0.307 62 G HA3 -0.418 3.543 3.960 0.002 0.000 0.307 62 G C 1.161 176.251 174.900 0.318 0.000 1.226 62 G CA 0.388 45.636 45.100 0.246 0.000 0.997 62 G HN 0.488 nan 8.290 nan 0.000 0.551 63 c N 1.364 120.079 118.600 0.191 0.000 2.573 63 c HA 0.267 4.839 4.570 0.002 0.000 0.273 63 c C 2.013 176.186 174.090 0.139 0.000 1.346 63 c CA 0.609 57.041 56.329 0.172 0.000 1.702 63 c CB -1.446 41.121 42.510 0.094 0.000 1.751 63 c HN 0.537 nan 8.230 nan 0.000 0.583 64 N N 0.832 119.609 118.700 0.127 0.000 2.270 64 N HA 0.305 5.046 4.740 0.002 0.000 0.198 64 N C 0.750 176.293 175.510 0.055 0.000 1.117 64 N CA 0.910 54.006 53.050 0.077 0.000 0.845 64 N CB 0.489 39.008 38.487 0.052 0.000 0.980 64 N HN 0.602 nan 8.380 nan 0.000 0.486 65 G N -1.733 107.099 108.800 0.054 0.000 2.408 65 G HA2 0.383 4.345 3.960 0.002 0.000 0.682 65 G HA3 0.383 4.345 3.960 0.002 0.000 0.682 65 G C -0.398 173.958 174.900 -0.906 0.000 1.303 65 G CA -0.476 44.504 45.100 -0.201 0.000 0.966 65 G HN 0.507 nan 8.290 nan 0.000 0.560 66 G N -2.196 105.763 108.800 -1.402 0.000 2.325 66 G HA2 0.599 4.561 3.960 0.002 0.000 0.295 66 G HA3 0.599 4.561 3.960 0.002 0.000 0.295 66 G C -2.046 172.003 174.900 -1.418 0.000 1.274 66 G CA -0.040 43.928 45.100 -1.887 0.000 0.857 66 G HN 1.314 nan 8.290 nan 0.000 0.499 67 W N -0.776 120.133 121.300 -0.651 0.000 3.032 67 W HA 0.601 5.263 4.660 0.004 0.000 0.335 67 W C 1.013 177.417 176.519 -0.192 0.000 1.154 67 W CA -0.793 56.384 57.345 -0.281 0.000 1.204 67 W CB 2.109 31.404 29.460 -0.275 0.000 1.416 67 W HN 0.500 nan 8.180 nan 0.000 0.521 68 M N 1.188 120.821 119.600 0.055 0.000 2.159 68 M HA -0.187 4.295 4.480 0.002 0.000 0.263 68 M C 1.370 177.251 176.300 -0.698 0.000 1.063 68 M CA 1.924 57.022 55.300 -0.336 0.000 1.110 68 M CB -0.828 31.576 32.600 -0.326 0.000 1.374 68 M HN 0.502 nan 8.290 nan 0.000 0.411 69 N N -0.151 118.326 118.700 -0.373 0.000 2.223 69 N HA -0.150 4.592 4.740 0.002 0.000 0.185 69 N C 1.289 176.569 175.510 -0.383 0.000 1.016 69 N CA 0.876 53.637 53.050 -0.482 0.000 0.863 69 N CB -0.203 38.133 38.487 -0.252 0.000 0.983 69 N HN 0.369 nan 8.380 nan 0.000 0.429 70 N N 1.315 119.902 118.700 -0.189 0.000 2.120 70 N HA -0.089 4.652 4.740 0.002 0.000 0.188 70 N C 1.685 177.161 175.510 -0.057 0.000 1.024 70 N CA 1.036 54.024 53.050 -0.103 0.000 0.852 70 N CB -0.478 37.930 38.487 -0.132 0.000 1.003 70 N HN 0.214 nan 8.380 nan 0.000 0.424 71 A N 0.377 123.137 122.820 -0.100 0.000 1.902 71 A HA -0.072 4.250 4.320 0.002 0.000 0.217 71 A C 2.097 179.681 177.584 0.000 0.000 1.181 71 A CA 1.021 53.047 52.037 -0.018 0.000 0.623 71 A CB -1.020 17.907 19.000 -0.121 0.000 0.818 71 A HN 0.303 nan 8.150 nan 0.000 0.443 72 F N -0.036 119.845 119.950 -0.114 0.000 2.134 72 F HA -0.232 4.296 4.527 0.002 0.000 0.299 72 F C 2.863 178.621 175.800 -0.069 0.000 1.097 72 F CA 1.250 59.151 58.000 -0.166 0.000 1.264 72 F CB -0.305 38.401 39.000 -0.491 0.000 1.001 72 F HN 0.287 nan 8.300 nan 0.000 0.479 73 Q N -0.539 119.308 119.800 0.079 0.000 2.124 73 Q HA -0.252 4.089 4.340 0.002 0.000 0.202 73 Q C 1.993 178.066 176.000 0.122 0.000 0.977 73 Q CA 1.889 57.776 55.803 0.140 0.000 0.850 73 Q CB -0.524 28.284 28.738 0.117 0.000 0.901 73 Q HN 0.572 nan 8.270 nan 0.000 0.429 74 Y N 1.318 121.645 120.300 0.044 0.000 2.145 74 Y HA -0.208 4.343 4.550 0.002 0.000 0.286 74 Y C 1.885 177.817 175.900 0.054 0.000 1.145 74 Y CA 1.410 59.536 58.100 0.044 0.000 1.148 74 Y CB -0.224 38.260 38.460 0.040 0.000 0.981 74 Y HN -0.019 nan 8.280 nan 0.000 0.507 75 I N 0.016 120.591 120.570 0.007 0.000 2.264 75 I HA -0.337 3.835 4.170 0.002 0.000 0.248 75 I C 2.307 178.361 176.117 -0.105 0.000 1.111 75 I CA 1.626 62.887 61.300 -0.065 0.000 1.382 75 I CB -0.418 37.658 38.000 0.127 0.000 1.060 75 I HN 0.293 nan 8.210 nan 0.000 0.418 76 I N 0.194 120.754 120.570 -0.017 0.000 2.202 76 I HA -0.248 3.923 4.170 0.002 0.000 0.242 76 I C 2.503 178.584 176.117 -0.060 0.000 1.091 76 I CA 1.563 62.861 61.300 -0.004 0.000 1.368 76 I CB -0.548 37.497 38.000 0.075 0.000 1.058 76 I HN 0.193 nan 8.210 nan 0.000 0.410 77 T N 0.114 114.615 114.554 -0.089 0.000 2.867 77 T HA -0.157 4.194 4.350 0.002 0.000 0.268 77 T C 1.659 176.256 174.700 -0.171 0.000 1.057 77 T CA 1.513 63.553 62.100 -0.100 0.000 1.136 77 T CB -0.380 68.447 68.868 -0.069 0.000 0.874 77 T HN 0.265 nan 8.240 nan 0.000 0.466 78 N N 0.282 118.779 118.700 -0.340 0.000 2.457 78 N HA 0.054 4.795 4.740 0.002 0.000 0.180 78 N C 1.303 176.707 175.510 -0.177 0.000 1.050 78 N CA 1.056 53.896 53.050 -0.350 0.000 0.906 78 N CB -0.141 37.901 38.487 -0.741 0.000 0.968 78 N HN 0.432 nan 8.380 nan 0.000 0.445 79 G N -2.020 106.698 108.800 -0.137 0.000 2.141 79 G HA2 0.014 3.975 3.960 0.002 0.000 0.242 79 G HA3 0.014 3.975 3.960 0.002 0.000 0.242 79 G C 0.438 175.309 174.900 -0.048 0.000 0.982 79 G CA 0.209 45.268 45.100 -0.068 0.000 0.662 79 G HN 0.938 nan 8.290 nan 0.000 0.527 80 G N -1.306 107.454 108.800 -0.066 0.000 2.357 80 G HA2 0.496 4.458 3.960 0.002 0.000 0.289 80 G HA3 0.496 4.458 3.960 0.002 0.000 0.289 80 G C -1.253 173.653 174.900 0.010 0.000 1.302 80 G CA -0.092 44.998 45.100 -0.017 0.000 0.936 80 G HN 1.459 nan 8.290 nan 0.000 0.513 81 I N -0.321 120.278 120.570 0.049 0.000 2.913 81 I HA 0.507 4.679 4.170 0.002 0.000 0.302 81 I C -1.200 174.963 176.117 0.076 0.000 1.246 81 I CA -0.882 60.472 61.300 0.090 0.000 1.010 81 I CB 2.150 40.200 38.000 0.082 0.000 1.259 81 I HN 0.657 nan 8.210 nan 0.000 0.434 82 D N 2.723 123.185 120.400 0.105 0.000 2.411 82 D HA 0.304 4.946 4.640 0.002 0.000 0.251 82 D C -0.391 175.953 176.300 0.073 0.000 1.201 82 D CA 0.151 54.220 54.000 0.115 0.000 0.996 82 D CB 1.534 42.463 40.800 0.216 0.000 1.101 82 D HN 0.613 nan 8.370 nan 0.000 0.504 83 T N -1.809 112.792 114.554 0.077 0.000 2.874 83 T HA 0.121 4.472 4.350 0.002 0.000 0.281 83 T C 1.039 175.777 174.700 0.063 0.000 0.994 83 T CA -0.459 61.671 62.100 0.050 0.000 1.015 83 T CB 1.264 70.160 68.868 0.046 0.000 1.028 83 T HN 0.440 nan 8.240 nan 0.000 0.523 84 Q N 0.049 119.867 119.800 0.030 0.000 2.167 84 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 84 Q C 2.288 178.334 176.000 0.077 0.000 0.970 84 Q CA 1.475 57.300 55.803 0.038 0.000 0.855 84 Q CB -0.164 28.578 28.738 0.007 0.000 0.911 84 Q HN 0.901 nan 8.270 nan 0.000 0.438 85 Q N 0.070 119.908 119.800 0.064 0.000 2.084 85 Q HA -0.199 4.142 4.340 0.002 0.000 0.202 85 Q C 1.430 177.473 176.000 0.072 0.000 0.978 85 Q CA 1.749 57.590 55.803 0.062 0.000 0.844 85 Q CB 0.018 28.784 28.738 0.047 0.000 0.898 85 Q HN 0.325 nan 8.270 nan 0.000 0.426 86 N N -1.180 117.571 118.700 0.086 0.000 2.392 86 N HA -0.046 4.696 4.740 0.002 0.000 0.177 86 N C -0.920 174.660 175.510 0.117 0.000 1.066 86 N CA 0.361 53.459 53.050 0.081 0.000 0.895 86 N CB 0.395 38.926 38.487 0.075 0.000 0.988 86 N HN 0.347 nan 8.380 nan 0.000 0.457 87 Y N 1.060 121.374 120.300 0.022 0.000 2.513 87 Y HA 0.322 4.874 4.550 0.003 0.000 0.341 87 Y C -2.586 173.329 175.900 0.025 0.000 1.075 87 Y CA -2.374 55.738 58.100 0.020 0.000 1.190 87 Y CB 1.061 39.530 38.460 0.016 0.000 1.111 87 Y HN 0.022 nan 8.280 nan 0.000 0.644 88 P HA -0.121 nan 4.420 nan 0.000 0.268 88 P C -0.885 176.539 177.300 0.206 0.000 1.208 88 P CA 0.289 63.500 63.100 0.186 0.000 0.777 88 P CB 1.097 32.873 31.700 0.128 0.000 0.875 89 Y N 1.778 122.101 120.300 0.039 0.000 2.377 89 Y HA 0.108 4.660 4.550 0.003 0.000 0.330 89 Y C 1.137 177.068 175.900 0.052 0.000 1.108 89 Y CA 0.657 58.772 58.100 0.026 0.000 1.308 89 Y CB 0.590 39.079 38.460 0.048 0.000 1.216 89 Y HN 0.288 nan 8.280 nan 0.000 0.518 90 S N 3.838 119.237 115.700 -0.503 0.000 2.578 90 S HA 0.301 4.772 4.470 0.002 0.000 0.228 90 S C 0.820 175.086 174.600 -0.556 0.000 1.022 90 S CA 0.116 58.086 58.200 -0.383 0.000 0.967 90 S CB 0.266 63.365 63.200 -0.169 0.000 0.914 90 S HN 1.071 nan 8.310 nan 0.000 0.515 91 A N 0.717 122.862 122.820 -1.124 0.000 2.860 91 A HA -0.117 4.205 4.320 0.002 0.000 0.267 91 A C 0.171 177.607 177.584 -0.247 0.000 1.421 91 A CA 0.874 52.514 52.037 -0.662 0.000 0.831 91 A CB -1.893 16.907 19.000 -0.333 0.000 1.041 91 A HN 0.949 nan 8.150 nan 0.000 0.623 92 V N -0.977 118.811 119.914 -0.210 0.000 3.000 92 V HA 0.552 4.673 4.120 0.002 0.000 0.300 92 V C -0.222 175.840 176.094 -0.054 0.000 1.251 92 V CA 0.123 62.371 62.300 -0.088 0.000 0.972 92 V CB 1.893 33.672 31.823 -0.074 0.000 1.065 92 V HN 0.872 nan 8.190 nan 0.000 0.431 93 Q N 2.982 122.777 119.800 -0.008 0.000 2.304 93 Q HA 0.605 4.946 4.340 0.002 0.000 0.260 93 Q C 0.060 176.068 176.000 0.013 0.000 0.965 93 Q CA 0.665 56.477 55.803 0.015 0.000 0.898 93 Q CB 1.301 30.062 28.738 0.038 0.000 1.196 93 Q HN 1.070 nan 8.270 nan 0.000 0.402 94 G N 1.368 110.185 108.800 0.028 0.000 3.251 94 G HA2 0.303 4.264 3.960 0.002 0.000 0.248 94 G HA3 0.303 4.264 3.960 0.002 0.000 0.248 94 G C -1.256 173.672 174.900 0.046 0.000 1.320 94 G CA -0.657 44.462 45.100 0.032 0.000 0.982 94 G HN 0.559 nan 8.290 nan 0.000 0.575 95 S N -1.245 114.478 115.700 0.039 0.000 2.528 95 S HA 0.203 4.674 4.470 0.002 0.000 0.277 95 S C 0.506 175.145 174.600 0.065 0.000 1.297 95 S CA -0.530 57.691 58.200 0.034 0.000 1.052 95 S CB -0.073 63.132 63.200 0.009 0.000 0.917 95 S HN 0.916 nan 8.310 nan 0.000 0.492 96 c N 7.464 126.106 118.600 0.070 0.000 2.657 96 c HA 0.240 4.812 4.570 0.002 0.000 0.404 96 c C 0.662 174.784 174.090 0.053 0.000 1.369 96 c CA -0.535 55.866 56.329 0.121 0.000 1.665 96 c CB -1.705 40.859 42.510 0.089 0.000 2.453 96 c HN 0.877 nan 8.230 nan 0.000 0.599 97 K N 8.589 129.004 120.400 0.025 0.000 2.405 97 K HA 0.040 4.361 4.320 0.002 0.000 0.276 97 K C -1.035 175.480 176.600 -0.142 0.000 1.099 97 K CA -0.334 55.856 56.287 -0.162 0.000 1.120 97 K CB 0.556 32.764 32.500 -0.487 0.000 0.877 97 K HN 0.658 nan 8.250 nan 0.000 0.472 98 P HA -0.188 nan 4.420 nan 0.000 0.218 98 P C 0.066 176.975 177.300 -0.653 0.000 1.149 98 P CA 1.525 64.316 63.100 -0.515 0.000 0.817 98 P CB 0.118 31.355 31.700 -0.771 0.000 0.785 99 Y N 0.511 120.801 120.300 -0.017 0.000 2.756 99 Y HA 0.228 4.780 4.550 0.002 0.000 0.300 99 Y C 1.377 177.270 175.900 -0.012 0.000 1.113 99 Y CA -1.073 57.021 58.100 -0.011 0.000 1.291 99 Y CB -0.231 38.218 38.460 -0.020 0.000 1.175 99 Y HN -0.057 nan 8.280 nan 0.000 0.534 100 R N 0.316 120.847 120.500 0.051 0.000 2.738 100 R HA 0.399 4.741 4.340 0.002 0.000 0.268 100 R C -0.772 175.590 176.300 0.103 0.000 1.062 100 R CA -0.318 55.828 56.100 0.076 0.000 1.158 100 R CB 0.664 31.054 30.300 0.150 0.000 1.046 100 R HN 0.208 nan 8.270 nan 0.000 0.493 101 L N 1.267 122.553 121.223 0.105 0.000 2.352 101 L HA 0.479 4.821 4.340 0.002 0.000 0.269 101 L C 0.271 177.192 176.870 0.085 0.000 1.034 101 L CA -1.141 53.750 54.840 0.085 0.000 0.806 101 L CB 1.597 43.698 42.059 0.069 0.000 1.244 101 L HN 0.597 nan 8.230 nan 0.000 0.447 102 R N 0.975 121.511 120.500 0.060 0.000 2.346 102 R HA 0.265 4.607 4.340 0.002 0.000 0.309 102 R C 0.448 176.770 176.300 0.036 0.000 1.119 102 R CA -0.271 55.857 56.100 0.046 0.000 1.112 102 R CB 1.102 31.418 30.300 0.026 0.000 1.132 102 R HN 0.451 nan 8.270 nan 0.000 0.538 103 V N 1.433 121.371 119.914 0.040 0.000 2.379 103 V HA 0.019 4.140 4.120 0.002 0.000 0.243 103 V C 0.759 176.866 176.094 0.021 0.000 1.035 103 V CA 0.883 63.202 62.300 0.031 0.000 1.035 103 V CB 0.312 32.155 31.823 0.035 0.000 0.673 103 V HN 0.284 nan 8.190 nan 0.000 0.457 104 V N 0.937 120.864 119.914 0.021 0.000 2.555 104 V HA 0.673 4.794 4.120 0.002 0.000 0.302 104 V C -0.277 175.825 176.094 0.012 0.000 1.038 104 V CA -0.178 62.129 62.300 0.013 0.000 0.887 104 V CB 1.907 33.735 31.823 0.009 0.000 0.991 104 V HN 0.515 nan 8.190 nan 0.000 0.434 105 S N 4.843 120.547 115.700 0.006 0.000 2.632 105 S HA 0.892 5.364 4.470 0.002 0.000 0.289 105 S C -0.787 173.813 174.600 0.000 0.000 1.115 105 S CA -0.788 57.414 58.200 0.003 0.000 0.889 105 S CB 2.202 65.400 63.200 -0.003 0.000 1.116 105 S HN 0.840 nan 8.310 nan 0.000 0.486 106 I N -1.438 119.135 120.570 0.004 0.000 3.002 106 I HA 0.603 4.774 4.170 0.002 0.000 0.310 106 I C -0.204 175.913 176.117 0.000 0.000 1.087 106 I CA -1.261 60.037 61.300 -0.004 0.000 1.017 106 I CB 1.976 39.972 38.000 -0.008 0.000 1.226 106 I HN 0.688 nan 8.210 nan 0.000 0.443 107 N N 1.309 120.003 118.700 -0.009 0.000 2.356 107 N HA 0.453 5.194 4.740 0.002 0.000 0.178 107 N C 0.417 175.921 175.510 -0.008 0.000 1.075 107 N CA 0.321 53.365 53.050 -0.010 0.000 0.889 107 N CB 0.805 39.281 38.487 -0.019 0.000 0.999 107 N HN 0.929 nan 8.380 nan 0.000 0.464 108 G N 0.210 109.010 108.800 0.001 0.000 2.336 108 G HA2 0.375 4.336 3.960 0.002 0.000 0.286 108 G HA3 0.375 4.336 3.960 0.002 0.000 0.286 108 G C -2.087 172.836 174.900 0.038 0.000 1.269 108 G CA -0.857 44.248 45.100 0.009 0.000 0.873 108 G HN 0.145 nan 8.290 nan 0.000 0.494 109 F N -1.594 118.234 119.950 -0.203 0.000 2.678 109 F HA 0.833 5.362 4.527 0.003 0.000 0.308 109 F C -1.124 174.466 175.800 -0.349 0.000 1.118 109 F CA -1.222 56.567 58.000 -0.352 0.000 0.959 109 F CB 1.646 40.412 39.000 -0.389 0.000 1.305 109 F HN 0.493 nan 8.300 nan 0.000 0.443 110 Q N 2.279 121.772 119.800 -0.512 0.000 2.342 110 Q HA 0.493 4.835 4.340 0.002 0.000 0.267 110 Q C -1.139 174.613 176.000 -0.414 0.000 1.038 110 Q CA -0.847 54.597 55.803 -0.597 0.000 0.832 110 Q CB 2.980 31.226 28.738 -0.821 0.000 1.323 110 Q HN 0.809 nan 8.270 nan 0.000 0.448 111 R N 0.937 121.310 120.500 -0.212 0.000 2.255 111 R HA 0.437 4.779 4.340 0.002 0.000 0.326 111 R C -0.291 175.980 176.300 -0.047 0.000 0.986 111 R CA -0.535 55.531 56.100 -0.057 0.000 0.847 111 R CB 1.259 31.556 30.300 -0.004 0.000 1.111 111 R HN 0.295 nan 8.270 nan 0.000 0.452 112 V N 2.615 122.540 119.914 0.019 0.000 2.775 112 V HA 0.012 4.134 4.120 0.002 0.000 0.299 112 V C 0.768 176.888 176.094 0.042 0.000 1.062 112 V CA -0.135 62.209 62.300 0.073 0.000 1.063 112 V CB 1.446 33.349 31.823 0.134 0.000 0.994 112 V HN 0.758 nan 8.190 nan 0.000 0.483 113 T N 5.309 119.889 114.554 0.043 0.000 2.849 113 T HA 0.042 4.394 4.350 0.002 0.000 0.289 113 T C 0.414 175.132 174.700 0.029 0.000 1.010 113 T CA 0.046 62.163 62.100 0.029 0.000 1.161 113 T CB -0.278 68.610 68.868 0.033 0.000 0.989 113 T HN 0.506 nan 8.240 nan 0.000 0.523 114 R N 3.479 123.989 120.500 0.018 0.000 2.594 114 R HA 0.179 4.520 4.340 0.002 0.000 0.272 114 R C 0.952 177.266 176.300 0.023 0.000 1.074 114 R CA -0.241 55.868 56.100 0.016 0.000 1.105 114 R CB -0.002 30.300 30.300 0.004 0.000 1.008 114 R HN 0.608 nan 8.270 nan 0.000 0.472 115 N N 1.405 120.122 118.700 0.028 0.000 2.714 115 N HA -0.251 4.491 4.740 0.002 0.000 0.252 115 N C -1.089 174.449 175.510 0.048 0.000 1.014 115 N CA 0.860 53.933 53.050 0.038 0.000 0.735 115 N CB -0.949 37.557 38.487 0.031 0.000 0.924 115 N HN 0.574 nan 8.380 nan 0.000 0.540 116 N N 0.337 119.071 118.700 0.058 0.000 2.653 116 N HA 0.108 4.850 4.740 0.002 0.000 0.261 116 N C 0.549 176.119 175.510 0.100 0.000 1.216 116 N CA -0.291 52.799 53.050 0.067 0.000 0.784 116 N CB 0.788 39.306 38.487 0.052 0.000 1.327 116 N HN 0.119 nan 8.380 nan 0.000 0.539 117 E N 0.347 120.630 120.200 0.139 0.000 2.265 117 E HA -0.082 4.270 4.350 0.002 0.000 0.196 117 E C 0.904 177.625 176.600 0.203 0.000 0.996 117 E CA 0.965 57.514 56.400 0.249 0.000 0.832 117 E CB 0.368 30.247 29.700 0.298 0.000 0.756 117 E HN 0.467 nan 8.360 nan 0.000 0.491 118 S N 0.621 116.377 115.700 0.095 0.000 2.371 118 S HA -0.087 4.384 4.470 0.002 0.000 0.224 118 S C 2.105 176.740 174.600 0.059 0.000 1.029 118 S CA 0.843 59.067 58.200 0.040 0.000 0.978 118 S CB -0.013 63.196 63.200 0.015 0.000 0.833 118 S HN 0.372 nan 8.310 nan 0.000 0.466 119 A N 1.253 124.117 122.820 0.074 0.000 1.930 119 A HA 0.001 4.322 4.320 0.002 0.000 0.217 119 A C 2.067 179.712 177.584 0.103 0.000 1.175 119 A CA 1.095 53.178 52.037 0.076 0.000 0.627 119 A CB -0.594 18.446 19.000 0.068 0.000 0.815 119 A HN 0.412 nan 8.150 nan 0.000 0.443 120 L N -0.095 121.205 121.223 0.129 0.000 2.093 120 L HA -0.160 4.182 4.340 0.002 0.000 0.208 120 L C 2.458 179.464 176.870 0.226 0.000 1.085 120 L CA 2.505 57.421 54.840 0.127 0.000 0.755 120 L CB -0.728 41.359 42.059 0.047 0.000 0.904 120 L HN 0.616 nan 8.230 nan 0.000 0.435 121 Q N -1.397 118.580 119.800 0.295 0.000 2.084 121 Q HA -0.226 4.116 4.340 0.002 0.000 0.202 121 Q C 2.339 178.399 176.000 0.100 0.000 0.978 121 Q CA 1.934 57.816 55.803 0.131 0.000 0.844 121 Q CB -0.171 28.415 28.738 -0.254 0.000 0.898 121 Q HN 0.582 nan 8.270 nan 0.000 0.426 122 S N -0.503 115.246 115.700 0.081 0.000 2.368 122 S HA -0.149 4.323 4.470 0.002 0.000 0.225 122 S C 1.892 176.551 174.600 0.099 0.000 1.030 122 S CA 1.197 59.450 58.200 0.088 0.000 0.999 122 S CB -0.318 62.921 63.200 0.064 0.000 0.844 122 S HN 0.549 nan 8.310 nan 0.000 0.459 123 A N 0.675 123.546 122.820 0.085 0.000 1.898 123 A HA 0.020 4.342 4.320 0.002 0.000 0.216 123 A C 2.294 179.872 177.584 -0.009 0.000 1.181 123 A CA 1.669 53.694 52.037 -0.019 0.000 0.620 123 A CB -0.966 18.053 19.000 0.031 0.000 0.819 123 A HN 0.451 nan 8.150 nan 0.000 0.442 124 V N -0.031 119.982 119.914 0.164 0.000 2.594 124 V HA -0.214 3.907 4.120 0.002 0.000 0.253 124 V C 2.919 179.280 176.094 0.445 0.000 1.069 124 V CA 1.636 64.119 62.300 0.305 0.000 1.082 124 V CB -1.101 31.020 31.823 0.498 0.000 0.680 124 V HN 0.600 nan 8.190 nan 0.000 0.469 125 A N -0.813 122.249 122.820 0.403 0.000 2.067 125 A HA -0.141 4.180 4.320 0.002 0.000 0.219 125 A C 2.412 180.205 177.584 0.349 0.000 1.158 125 A CA 2.012 54.248 52.037 0.330 0.000 0.661 125 A CB -0.306 18.860 19.000 0.277 0.000 0.801 125 A HN 0.509 nan 8.150 nan 0.000 0.452 126 S N -1.342 114.510 115.700 0.254 0.000 2.483 126 S HA 0.154 4.626 4.470 0.002 0.000 0.221 126 S C 0.524 175.118 174.600 -0.009 0.000 1.030 126 S CA 0.489 58.785 58.200 0.159 0.000 0.925 126 S CB 0.086 63.261 63.200 -0.041 0.000 0.795 126 S HN 0.881 nan 8.310 nan 0.000 0.511 127 Q N -0.707 118.989 119.800 -0.173 0.000 2.848 127 Q HA 0.311 4.652 4.340 0.002 0.000 0.288 127 Q C -3.588 172.118 176.000 -0.490 0.000 0.907 127 Q CA -1.773 53.588 55.803 -0.737 0.000 0.792 127 Q CB 0.536 28.908 28.738 -0.610 0.000 1.534 127 Q HN -0.159 nan 8.270 nan 0.000 0.419 128 P HA 0.139 nan 4.420 nan 0.000 0.268 128 P C -1.008 176.228 177.300 -0.107 0.000 1.205 128 P CA -0.059 62.919 63.100 -0.203 0.000 0.771 128 P CB 0.704 32.295 31.700 -0.182 0.000 0.858 129 V N 2.835 122.738 119.914 -0.018 0.000 2.604 129 V HA 0.266 4.387 4.120 0.002 0.000 0.305 129 V C 0.114 176.238 176.094 0.051 0.000 1.043 129 V CA -0.489 61.842 62.300 0.051 0.000 0.888 129 V CB 2.028 33.880 31.823 0.047 0.000 0.995 129 V HN 0.415 nan 8.190 nan 0.000 0.429 130 S N 3.406 119.183 115.700 0.127 0.000 2.523 130 S HA 0.655 5.126 4.470 0.002 0.000 0.275 130 S C -0.140 174.486 174.600 0.042 0.000 1.281 130 S CA -0.437 57.816 58.200 0.089 0.000 1.050 130 S CB 1.155 64.465 63.200 0.182 0.000 0.937 130 S HN 0.891 nan 8.310 nan 0.000 0.492 131 V N 0.413 120.309 119.914 -0.029 0.000 3.206 131 V HA 0.885 5.006 4.120 0.002 0.000 0.305 131 V C -0.171 175.885 176.094 -0.064 0.000 1.257 131 V CA -1.171 61.102 62.300 -0.046 0.000 1.057 131 V CB 1.539 33.295 31.823 -0.113 0.000 1.075 131 V HN 0.791 nan 8.190 nan 0.000 0.443 132 T N -0.041 114.495 114.554 -0.030 0.000 2.943 132 T HA 0.903 5.254 4.350 0.002 0.000 0.284 132 T C -0.257 174.408 174.700 -0.058 0.000 1.015 132 T CA -0.108 61.974 62.100 -0.030 0.000 1.042 132 T CB 1.465 70.375 68.868 0.069 0.000 1.055 132 T HN 2.248 nan 8.240 nan 0.000 0.500 133 V N -1.398 118.466 119.914 -0.084 0.000 3.147 133 V HA 0.677 4.799 4.120 0.002 0.000 0.306 133 V C -0.869 175.146 176.094 -0.131 0.000 1.209 133 V CA -1.127 61.113 62.300 -0.099 0.000 1.023 133 V CB 2.022 33.759 31.823 -0.143 0.000 1.059 133 V HN 0.993 nan 8.190 nan 0.000 0.435 134 E N 1.883 122.000 120.200 -0.139 0.000 2.044 134 E HA 0.632 4.983 4.350 0.002 0.000 0.282 134 E C 0.199 176.577 176.600 -0.369 0.000 1.031 134 E CA 0.218 56.532 56.400 -0.142 0.000 0.824 134 E CB 1.387 31.064 29.700 -0.038 0.000 1.076 134 E HN 1.076 nan 8.360 nan 0.000 0.395 135 A N 3.640 126.200 122.820 -0.432 0.000 2.606 135 A HA 0.419 4.740 4.320 0.002 0.000 0.290 135 A C 1.100 178.578 177.584 -0.177 0.000 1.174 135 A CA 0.391 51.982 52.037 -0.742 0.000 0.958 135 A CB 0.386 18.823 19.000 -0.938 0.000 1.194 135 A HN 0.498 nan 8.150 nan 0.000 0.526 136 A N -0.304 122.462 122.820 -0.090 0.000 2.178 136 A HA 0.486 4.807 4.320 0.002 0.000 0.211 136 A C 1.373 178.972 177.584 0.026 0.000 1.157 136 A CA 0.691 52.713 52.037 -0.024 0.000 0.780 136 A CB -0.341 18.640 19.000 -0.031 0.000 0.828 136 A HN 0.728 nan 8.150 nan 0.000 0.476 137 G N -1.836 107.009 108.800 0.074 0.000 2.503 137 G HA2 0.430 4.391 3.960 0.002 0.000 0.257 137 G HA3 0.430 4.391 3.960 0.002 0.000 0.257 137 G C 1.075 176.051 174.900 0.126 0.000 1.214 137 G CA 0.114 45.285 45.100 0.118 0.000 0.839 137 G HN 0.485 nan 8.290 nan 0.000 0.559 138 A N 2.659 125.514 122.820 0.059 0.000 1.883 138 A HA -0.000 4.321 4.320 0.002 0.000 0.217 138 A C 0.548 178.157 177.584 0.040 0.000 1.186 138 A CA 1.941 53.933 52.037 -0.076 0.000 0.624 138 A CB -1.124 17.863 19.000 -0.021 0.000 0.822 138 A HN 0.520 nan 8.150 nan 0.000 0.444 139 P HA -0.171 nan 4.420 nan 0.000 0.215 139 P C 1.473 179.020 177.300 0.411 0.000 1.157 139 P CA 1.158 64.504 63.100 0.411 0.000 0.874 139 P CB -0.142 31.872 31.700 0.524 0.000 0.790 140 F N 0.444 120.496 119.950 0.169 0.000 2.113 140 F HA -0.186 4.342 4.527 0.002 0.000 0.297 140 F C 2.263 178.223 175.800 0.268 0.000 1.103 140 F CA 1.553 59.490 58.000 -0.105 0.000 1.248 140 F CB -0.593 38.384 39.000 -0.038 0.000 0.999 140 F HN -0.137 nan 8.300 nan 0.000 0.475 141 Q N -1.039 119.079 119.800 0.530 0.000 2.170 141 Q HA -0.209 4.132 4.340 0.002 0.000 0.203 141 Q C 1.386 177.729 176.000 0.570 0.000 0.976 141 Q CA 1.715 57.886 55.803 0.614 0.000 0.858 141 Q CB -0.494 28.379 28.738 0.224 0.000 0.907 141 Q HN 0.671 nan 8.270 nan 0.000 0.433 142 H N -1.358 117.887 119.070 0.292 0.000 2.526 142 H HA 0.039 4.597 4.556 0.003 0.000 0.274 142 H C -0.264 175.068 175.328 0.008 0.000 0.999 142 H CA -0.757 55.372 56.048 0.135 0.000 1.157 142 H CB 0.217 30.049 29.762 0.117 0.000 1.407 142 H HN 0.153 nan 8.280 nan 0.000 0.568 143 Y N 1.173 121.437 120.300 -0.060 0.000 2.811 143 Y HA -0.160 4.392 4.550 0.003 0.000 0.334 143 Y C 0.679 176.355 175.900 -0.373 0.000 1.247 143 Y CA 0.450 58.405 58.100 -0.242 0.000 1.526 143 Y CB 0.804 38.957 38.460 -0.511 0.000 1.284 143 Y HN -0.033 nan 8.280 nan 0.000 0.586 144 S N 1.974 117.050 115.700 -1.039 0.000 2.807 144 S HA 0.195 4.666 4.470 0.002 0.000 0.247 144 S C -0.406 173.584 174.600 -1.016 0.000 1.078 144 S CA 0.309 58.007 58.200 -0.838 0.000 0.867 144 S CB 0.071 63.013 63.200 -0.429 0.000 0.797 144 S HN 0.811 nan 8.310 nan 0.000 0.515 145 S N -0.713 114.346 115.700 -1.068 0.000 2.636 145 S HA 0.684 5.156 4.470 0.002 0.000 0.266 145 S C -0.156 174.279 174.600 -0.275 0.000 1.147 145 S CA -0.211 57.624 58.200 -0.608 0.000 0.815 145 S CB 0.898 63.882 63.200 -0.359 0.000 1.119 145 S HN 1.379 nan 8.310 nan 0.000 0.470 146 G N 0.219 108.940 108.800 -0.132 0.000 2.698 146 G HA2 -0.015 3.946 3.960 0.002 0.000 0.225 146 G HA3 -0.015 3.946 3.960 0.002 0.000 0.225 146 G C -0.904 174.121 174.900 0.208 0.000 1.345 146 G CA -0.454 44.625 45.100 -0.035 0.000 0.871 146 G HN 1.332 nan 8.290 nan 0.000 0.540 147 I N 0.677 121.355 120.570 0.180 0.000 2.301 147 I HA 0.344 4.515 4.170 0.002 0.000 0.292 147 I C 0.459 176.777 176.117 0.335 0.000 1.046 147 I CA -0.430 61.042 61.300 0.286 0.000 1.282 147 I CB 0.867 38.995 38.000 0.213 0.000 1.409 147 I HN 0.462 nan 8.210 nan 0.000 0.484 148 F N 6.606 126.689 119.950 0.221 0.000 2.504 148 F HA 0.113 4.641 4.527 0.002 0.000 0.369 148 F C 1.354 177.255 175.800 0.169 0.000 1.082 148 F CA -0.056 58.047 58.000 0.171 0.000 1.216 148 F CB 0.869 39.853 39.000 -0.028 0.000 1.108 148 F HN 0.553 nan 8.300 nan 0.000 0.554 149 T N 2.260 116.517 114.554 -0.495 0.000 3.084 149 T HA 0.586 4.937 4.350 0.002 0.000 0.270 149 T C 0.589 174.967 174.700 -0.537 0.000 1.008 149 T CA 0.077 61.966 62.100 -0.352 0.000 0.900 149 T CB -0.653 68.134 68.868 -0.134 0.000 1.084 149 T HN 1.386 nan 8.240 nan 0.000 0.538 150 G N 2.459 110.491 108.800 -1.280 0.000 2.526 150 G HA2 0.097 4.059 3.960 0.002 0.000 0.250 150 G HA3 0.097 4.059 3.960 0.002 0.000 0.250 150 G C -2.890 171.827 174.900 -0.305 0.000 1.289 150 G CA -0.577 44.128 45.100 -0.659 0.000 0.947 150 G HN 0.461 nan 8.290 nan 0.000 0.517 151 P HA 0.659 nan 4.420 nan 0.000 0.278 151 P C 0.126 177.554 177.300 0.212 0.000 1.258 151 P CA 0.449 63.590 63.100 0.068 0.000 0.811 151 P CB 1.248 32.992 31.700 0.074 0.000 1.063 152 c N -2.781 115.931 118.600 0.186 0.000 3.292 152 c HA 0.787 5.359 4.570 0.002 0.000 0.338 152 c C 0.498 174.665 174.090 0.128 0.000 1.323 152 c CA -0.415 56.039 56.329 0.209 0.000 1.232 152 c CB 1.233 43.938 42.510 0.324 0.000 1.517 152 c HN 0.729 nan 8.230 nan 0.000 0.470 153 G N 0.127 108.983 108.800 0.094 0.000 2.630 153 G HA2 0.615 4.576 3.960 0.002 0.000 0.223 153 G HA3 0.615 4.576 3.960 0.002 0.000 0.223 153 G C 0.617 175.553 174.900 0.059 0.000 1.434 153 G CA 0.463 45.602 45.100 0.067 0.000 1.057 153 G HN 1.758 nan 8.290 nan 0.000 0.570 154 T N -3.238 111.345 114.554 0.047 0.000 3.111 154 T HA 0.579 4.931 4.350 0.002 0.000 0.284 154 T C 0.819 175.543 174.700 0.040 0.000 0.983 154 T CA 0.634 62.761 62.100 0.044 0.000 0.900 154 T CB 0.146 69.042 68.868 0.046 0.000 1.132 154 T HN 0.850 nan 8.240 nan 0.000 0.531 155 A N 1.791 124.631 122.820 0.034 0.000 2.498 155 A HA 0.345 4.666 4.320 0.002 0.000 0.239 155 A C 0.478 178.086 177.584 0.042 0.000 1.068 155 A CA -0.255 51.806 52.037 0.039 0.000 0.766 155 A CB 0.037 19.054 19.000 0.028 0.000 1.003 155 A HN 0.582 nan 8.150 nan 0.000 0.497 156 Q N 1.420 121.267 119.800 0.079 0.000 3.150 156 Q HA 0.081 4.422 4.340 0.002 0.000 0.297 156 Q C -0.004 176.024 176.000 0.045 0.000 1.382 156 Q CA -0.173 55.690 55.803 0.101 0.000 1.059 156 Q CB -0.087 28.796 28.738 0.242 0.000 1.559 156 Q HN 0.834 nan 8.270 nan 0.000 0.548 157 N N -0.660 118.045 118.700 0.009 0.000 2.270 157 N HA -0.012 4.729 4.740 0.002 0.000 0.198 157 N C -0.502 175.031 175.510 0.038 0.000 1.117 157 N CA 0.101 53.145 53.050 -0.010 0.000 0.845 157 N CB 0.385 38.864 38.487 -0.014 0.000 0.980 157 N HN 0.284 nan 8.380 nan 0.000 0.486 158 H N -1.380 117.618 119.070 -0.121 0.000 3.064 158 H HA 0.674 5.231 4.556 0.003 0.000 0.352 158 H C -1.256 173.991 175.328 -0.134 0.000 1.260 158 H CA -0.842 55.127 56.048 -0.131 0.000 1.160 158 H CB 1.709 31.367 29.762 -0.173 0.000 1.879 158 H HN 0.123 nan 8.280 nan 0.000 0.544 159 G N 1.810 110.242 108.800 -0.614 0.000 2.590 159 G HA2 0.597 4.559 3.960 0.002 0.000 0.310 159 G HA3 0.597 4.559 3.960 0.002 0.000 0.310 159 G C -0.986 173.521 174.900 -0.655 0.000 1.347 159 G CA -0.090 44.735 45.100 -0.458 0.000 0.963 159 G HN 0.784 nan 8.290 nan 0.000 0.494 160 V N -0.668 118.996 119.914 -0.417 0.000 3.084 160 V HA 0.899 5.021 4.120 0.002 0.000 0.311 160 V C -0.856 175.131 176.094 -0.179 0.000 1.311 160 V CA -1.102 60.993 62.300 -0.341 0.000 1.062 160 V CB 1.501 33.132 31.823 -0.321 0.000 1.113 160 V HN 0.655 nan 8.190 nan 0.000 0.468 161 V N 0.892 120.729 119.914 -0.128 0.000 2.709 161 V HA 0.530 4.652 4.120 0.002 0.000 0.308 161 V C -0.525 175.550 176.094 -0.031 0.000 1.062 161 V CA -0.358 61.906 62.300 -0.061 0.000 0.901 161 V CB 1.752 33.558 31.823 -0.029 0.000 1.003 161 V HN 0.757 nan 8.190 nan 0.000 0.425 162 I N 4.630 125.182 120.570 -0.030 0.000 2.325 162 I HA 0.231 4.403 4.170 0.002 0.000 0.291 162 I C 0.885 177.064 176.117 0.102 0.000 1.019 162 I CA -0.202 61.106 61.300 0.012 0.000 1.302 162 I CB 1.669 39.613 38.000 -0.093 0.000 1.401 162 I HN 0.614 nan 8.210 nan 0.000 0.485 163 V N 2.490 122.492 119.914 0.147 0.000 3.578 163 V HA 0.665 4.786 4.120 0.002 0.000 0.290 163 V C 0.539 176.766 176.094 0.222 0.000 1.376 163 V CA 0.261 62.689 62.300 0.213 0.000 1.083 163 V CB -0.256 31.678 31.823 0.184 0.000 0.911 163 V HN 0.882 nan 8.190 nan 0.000 0.433 164 G N -0.067 108.842 108.800 0.181 0.000 2.322 164 G HA2 0.558 4.519 3.960 0.002 0.000 0.295 164 G HA3 0.558 4.519 3.960 0.002 0.000 0.295 164 G C -1.686 173.343 174.900 0.215 0.000 1.369 164 G CA -0.088 45.023 45.100 0.018 0.000 0.821 164 G HN 1.083 nan 8.290 nan 0.000 0.536 165 Y N -2.228 118.061 120.300 -0.020 0.000 2.677 165 Y HA 0.885 5.438 4.550 0.005 0.000 0.334 165 Y C 0.117 175.823 175.900 -0.323 0.000 1.196 165 Y CA -0.728 57.294 58.100 -0.129 0.000 1.059 165 Y CB 1.190 39.526 38.460 -0.206 0.000 1.315 165 Y HN 1.913 nan 8.280 nan 0.000 0.455 166 G N -0.149 108.327 108.800 -0.539 0.000 2.427 166 G HA2 0.542 4.504 3.960 0.002 0.000 0.306 166 G HA3 0.542 4.504 3.960 0.002 0.000 0.306 166 G C -1.869 172.559 174.900 -0.786 0.000 1.280 166 G CA -0.630 44.212 45.100 -0.431 0.000 0.837 166 G HN 0.792 nan 8.290 nan 0.000 0.482 167 T N 0.274 114.677 114.554 -0.252 0.000 2.971 167 T HA 0.616 4.968 4.350 0.002 0.000 0.304 167 T C -0.963 173.855 174.700 0.197 0.000 1.038 167 T CA -0.409 61.664 62.100 -0.045 0.000 1.007 167 T CB 1.870 70.719 68.868 -0.032 0.000 1.055 167 T HN 0.657 nan 8.240 nan 0.000 0.451 168 Q N 1.727 121.701 119.800 0.289 0.000 2.303 168 Q HA 0.468 4.809 4.340 0.002 0.000 0.267 168 Q C -0.609 175.456 176.000 0.108 0.000 1.011 168 Q CA -0.473 55.453 55.803 0.204 0.000 0.740 168 Q CB 0.911 29.781 28.738 0.221 0.000 1.250 168 Q HN 0.779 nan 8.270 nan 0.000 0.458 169 S N 3.158 118.891 115.700 0.055 0.000 3.631 169 S HA -0.240 4.231 4.470 0.002 0.000 0.366 169 S C 0.864 175.485 174.600 0.035 0.000 0.993 169 S CA 1.112 59.331 58.200 0.031 0.000 1.167 169 S CB -1.666 61.545 63.200 0.019 0.000 0.909 169 S HN 1.372 nan 8.310 nan 0.000 0.478 170 G N 0.127 108.948 108.800 0.035 0.000 2.234 170 G HA2 -0.341 3.620 3.960 0.002 0.000 0.260 170 G HA3 -0.341 3.620 3.960 0.002 0.000 0.260 170 G C -0.086 174.836 174.900 0.036 0.000 0.987 170 G CA 0.780 45.896 45.100 0.026 0.000 0.625 170 G HN 0.790 nan 8.290 nan 0.000 0.532 171 K N 1.185 121.627 120.400 0.071 0.000 2.253 171 K HA 0.408 4.729 4.320 0.002 0.000 0.277 171 K C 0.265 176.937 176.600 0.121 0.000 1.053 171 K CA -0.560 55.783 56.287 0.094 0.000 0.892 171 K CB 0.108 32.681 32.500 0.123 0.000 1.102 171 K HN 0.430 nan 8.250 nan 0.000 0.469 172 N N 2.879 121.593 118.700 0.024 0.000 2.525 172 N HA 0.143 4.884 4.740 0.002 0.000 0.271 172 N C -1.153 174.349 175.510 -0.014 0.000 1.194 172 N CA -0.197 52.791 53.050 -0.102 0.000 0.964 172 N CB 0.501 38.869 38.487 -0.197 0.000 1.126 172 N HN 0.414 nan 8.380 nan 0.000 0.452 173 Y N -1.375 118.891 120.300 -0.058 0.000 2.625 173 Y HA 0.603 5.155 4.550 0.004 0.000 0.338 173 Y C -1.902 173.963 175.900 -0.059 0.000 1.123 173 Y CA -1.582 56.530 58.100 0.020 0.000 1.046 173 Y CB 0.722 39.345 38.460 0.272 0.000 1.299 173 Y HN 0.456 nan 8.280 nan 0.000 0.464 174 W N 2.141 123.697 121.300 0.428 0.000 2.632 174 W HA 0.747 5.406 4.660 -0.001 0.000 0.328 174 W C -1.045 175.577 176.519 0.171 0.000 1.044 174 W CA -0.908 56.601 57.345 0.273 0.000 1.225 174 W CB 2.006 31.570 29.460 0.172 0.000 1.396 174 W HN 0.372 nan 8.180 nan 0.000 0.499 175 I N 4.080 124.814 120.570 0.274 0.000 2.304 175 I HA 0.242 4.413 4.170 0.002 0.000 0.291 175 I C -0.381 175.714 176.117 -0.038 0.000 1.018 175 I CA -0.779 60.383 61.300 -0.230 0.000 1.260 175 I CB 0.340 38.130 38.000 -0.352 0.000 1.390 175 I HN -0.016 nan 8.210 nan 0.000 0.475 176 V N 7.029 126.915 119.914 -0.047 0.000 2.417 176 V HA 0.381 4.502 4.120 0.002 0.000 0.291 176 V C 0.241 176.391 176.094 0.093 0.000 1.024 176 V CA -0.782 61.545 62.300 0.045 0.000 0.861 176 V CB 1.836 33.689 31.823 0.049 0.000 0.985 176 V HN 0.691 nan 8.190 nan 0.000 0.436 177 R N 3.908 124.432 120.500 0.041 0.000 2.202 177 R HA 0.329 4.670 4.340 0.002 0.000 0.334 177 R C -0.333 175.813 176.300 -0.257 0.000 1.036 177 R CA -0.302 55.697 56.100 -0.170 0.000 0.878 177 R CB 0.542 30.812 30.300 -0.049 0.000 1.067 177 R HN 0.774 nan 8.270 nan 0.000 0.457 178 N N 0.773 119.265 118.700 -0.346 0.000 2.502 178 N HA 0.179 4.921 4.740 0.002 0.000 0.280 178 N C -0.677 174.577 175.510 -0.426 0.000 1.223 178 N CA -0.469 52.302 53.050 -0.464 0.000 0.966 178 N CB 1.762 39.832 38.487 -0.695 0.000 1.203 178 N HN 0.612 nan 8.380 nan 0.000 0.565 179 S N -0.189 115.198 115.700 -0.521 0.000 2.592 179 S HA 0.274 4.745 4.470 0.002 0.000 0.243 179 S C -0.398 174.078 174.600 -0.208 0.000 1.160 179 S CA -0.673 57.292 58.200 -0.392 0.000 1.145 179 S CB -0.482 62.401 63.200 -0.527 0.000 0.909 179 S HN 0.528 nan 8.310 nan 0.000 0.487 180 W N 2.158 123.286 121.300 -0.287 0.000 2.926 180 W HA 0.604 5.266 4.660 0.003 0.000 0.419 180 W C 1.116 177.589 176.519 -0.076 0.000 0.993 180 W CA -0.501 56.696 57.345 -0.246 0.000 2.025 180 W CB -0.520 28.698 29.460 -0.402 0.000 1.152 180 W HN 0.729 nan 8.180 nan 0.000 0.659 181 G N 0.870 109.741 108.800 0.119 0.000 2.756 181 G HA2 -0.273 3.688 3.960 0.002 0.000 0.678 181 G HA3 -0.273 3.688 3.960 0.002 0.000 0.678 181 G C 0.497 175.498 174.900 0.169 0.000 1.349 181 G CA -0.366 44.804 45.100 0.118 0.000 0.847 181 G HN 0.201 nan 8.290 nan 0.000 0.548 182 Q N -0.337 119.545 119.800 0.137 0.000 2.435 182 Q HA 0.035 4.377 4.340 0.002 0.000 0.207 182 Q C 2.146 178.240 176.000 0.157 0.000 0.956 182 Q CA 1.164 57.053 55.803 0.145 0.000 0.917 182 Q CB 0.018 28.825 28.738 0.114 0.000 0.997 182 Q HN 0.620 nan 8.270 nan 0.000 0.497 183 N N -0.577 118.224 118.700 0.168 0.000 2.461 183 N HA -0.019 4.722 4.740 0.002 0.000 0.188 183 N C -0.564 175.067 175.510 0.202 0.000 1.134 183 N CA -0.146 52.991 53.050 0.146 0.000 0.878 183 N CB 0.276 38.834 38.487 0.118 0.000 0.972 183 N HN 0.196 nan 8.380 nan 0.000 0.456 184 W N 1.177 122.543 121.300 0.110 0.000 2.570 184 W HA 0.502 5.163 4.660 0.002 0.000 0.337 184 W C 0.902 177.509 176.519 0.147 0.000 1.067 184 W CA 0.216 57.655 57.345 0.156 0.000 1.229 184 W CB 0.621 30.245 29.460 0.273 0.000 1.355 184 W HN 0.111 nan 8.180 nan 0.000 0.555 185 G N 3.488 111.622 108.800 -1.110 0.000 2.582 185 G HA2 -0.410 3.551 3.960 0.002 0.000 0.288 185 G HA3 -0.410 3.551 3.960 0.002 0.000 0.288 185 G C -0.263 174.459 174.900 -0.297 0.000 1.247 185 G CA 0.364 44.908 45.100 -0.926 0.000 0.972 185 G HN 0.938 nan 8.290 nan 0.000 0.557 186 N N 1.197 119.906 118.700 0.014 0.000 2.767 186 N HA 0.398 5.140 4.740 0.002 0.000 0.238 186 N C 0.512 176.191 175.510 0.281 0.000 1.083 186 N CA 0.265 53.392 53.050 0.129 0.000 0.964 186 N CB -0.220 38.417 38.487 0.251 0.000 1.252 186 N HN 0.633 nan 8.380 nan 0.000 0.512 187 Q N 1.525 121.432 119.800 0.179 0.000 2.475 187 Q HA -0.249 4.092 4.340 0.002 0.000 0.280 187 Q C 0.810 176.976 176.000 0.276 0.000 1.234 187 Q CA 0.654 56.590 55.803 0.223 0.000 0.873 187 Q CB -1.647 27.237 28.738 0.244 0.000 1.256 187 Q HN 1.020 nan 8.270 nan 0.000 0.475 188 G N -2.134 106.816 108.800 0.249 0.000 2.213 188 G HA2 -0.322 3.639 3.960 0.002 0.000 0.236 188 G HA3 -0.322 3.639 3.960 0.002 0.000 0.236 188 G C -0.236 174.704 174.900 0.066 0.000 0.991 188 G CA 0.225 45.433 45.100 0.180 0.000 0.629 188 G HN 0.327 nan 8.290 nan 0.000 0.517 189 Y N -0.236 120.234 120.300 0.283 0.000 2.534 189 Y HA 0.805 5.356 4.550 0.002 0.000 0.329 189 Y C 0.459 176.524 175.900 0.276 0.000 1.154 189 Y CA -0.851 57.368 58.100 0.199 0.000 1.192 189 Y CB 1.722 40.181 38.460 -0.001 0.000 1.275 189 Y HN 0.265 nan 8.280 nan 0.000 0.491 190 I N 1.062 121.785 120.570 0.254 0.000 2.619 190 I HA 0.321 4.493 4.170 0.002 0.000 0.292 190 I C -1.729 174.416 176.117 0.048 0.000 1.100 190 I CA -0.788 60.525 61.300 0.021 0.000 1.043 190 I CB 1.391 39.123 38.000 -0.446 0.000 1.239 190 I HN 0.600 nan 8.210 nan 0.000 0.420 191 W N 8.578 129.854 121.300 -0.040 0.000 2.316 191 W HA 0.443 5.104 4.660 0.002 0.000 0.308 191 W C -0.765 175.834 176.519 0.134 0.000 1.106 191 W CA -0.658 56.739 57.345 0.088 0.000 1.262 191 W CB 1.588 31.051 29.460 0.006 0.000 1.233 191 W HN 0.282 nan 8.180 nan 0.000 0.447 192 M N 1.869 121.718 119.600 0.415 0.000 2.364 192 M HA 0.178 4.660 4.480 0.002 0.000 0.334 192 M C 0.134 176.709 176.300 0.459 0.000 1.107 192 M CA -0.670 54.905 55.300 0.459 0.000 0.988 192 M CB 2.434 35.318 32.600 0.474 0.000 1.673 192 M HN 0.356 nan 8.290 nan 0.000 0.441 193 E N 2.780 123.192 120.200 0.352 0.000 2.452 193 E HA 0.062 4.414 4.350 0.002 0.000 0.261 193 E C -0.655 176.074 176.600 0.215 0.000 0.987 193 E CA 0.208 56.753 56.400 0.243 0.000 0.926 193 E CB 0.941 30.732 29.700 0.152 0.000 0.934 193 E HN 0.506 nan 8.360 nan 0.000 0.452 194 R N 3.145 123.651 120.500 0.010 0.000 2.732 194 R HA 0.231 4.572 4.340 0.002 0.000 0.278 194 R C -0.637 175.603 176.300 -0.100 0.000 0.976 194 R CA -0.424 55.552 56.100 -0.207 0.000 0.963 194 R CB 0.834 30.586 30.300 -0.913 0.000 1.150 194 R HN 0.724 nan 8.270 nan 0.000 0.478 195 N N 0.742 119.420 118.700 -0.036 0.000 2.746 195 N HA -0.147 4.595 4.740 0.002 0.000 0.250 195 N C -0.280 175.245 175.510 0.026 0.000 1.055 195 N CA 1.131 54.173 53.050 -0.012 0.000 0.699 195 N CB -1.545 36.895 38.487 -0.080 0.000 0.919 195 N HN 0.455 nan 8.380 nan 0.000 0.548 196 V N -3.373 116.583 119.914 0.071 0.000 3.336 196 V HA 0.731 4.853 4.120 0.002 0.000 0.304 196 V C 1.740 177.867 176.094 0.055 0.000 1.073 196 V CA 0.204 62.543 62.300 0.065 0.000 1.074 196 V CB 1.082 32.959 31.823 0.088 0.000 1.161 196 V HN 0.198 nan 8.190 nan 0.000 0.460 197 A N 0.731 123.578 122.820 0.045 0.000 1.902 197 A HA -0.024 4.298 4.320 0.002 0.000 0.217 197 A C 1.746 179.356 177.584 0.043 0.000 1.181 197 A CA 1.757 53.817 52.037 0.038 0.000 0.623 197 A CB -0.758 18.261 19.000 0.031 0.000 0.818 197 A HN 1.182 nan 8.150 nan 0.000 0.443 198 S N -0.244 115.487 115.700 0.052 0.000 2.533 198 S HA 0.205 4.676 4.470 0.002 0.000 0.282 198 S C 1.156 175.793 174.600 0.061 0.000 1.304 198 S CA 0.207 58.439 58.200 0.053 0.000 1.063 198 S CB 0.758 63.993 63.200 0.058 0.000 0.881 198 S HN 0.379 nan 8.310 nan 0.000 0.493 199 S N 3.921 119.652 115.700 0.052 0.000 2.447 199 S HA -0.028 4.444 4.470 0.002 0.000 0.233 199 S C 1.930 176.567 174.600 0.062 0.000 1.006 199 S CA 0.956 59.189 58.200 0.054 0.000 0.957 199 S CB -0.337 62.888 63.200 0.041 0.000 0.773 199 S HN 0.861 nan 8.310 nan 0.000 0.507 200 A N 0.649 123.505 122.820 0.060 0.000 2.167 200 A HA 0.486 4.808 4.320 0.002 0.000 0.214 200 A C 1.211 178.842 177.584 0.079 0.000 1.151 200 A CA 0.809 52.882 52.037 0.059 0.000 0.735 200 A CB -0.873 18.158 19.000 0.052 0.000 0.802 200 A HN 0.846 nan 8.150 nan 0.000 0.467 201 G N -1.633 107.229 108.800 0.104 0.000 2.781 201 G HA2 0.051 4.013 3.960 0.002 0.000 0.683 201 G HA3 0.051 4.013 3.960 0.002 0.000 0.683 201 G C -0.458 174.532 174.900 0.150 0.000 1.390 201 G CA -0.316 44.874 45.100 0.151 0.000 0.850 201 G HN 1.126 nan 8.290 nan 0.000 0.557 202 L N 0.631 121.975 121.223 0.202 0.000 2.513 202 L HA 0.429 4.770 4.340 0.002 0.000 0.272 202 L C 1.694 178.685 176.870 0.202 0.000 1.187 202 L CA 1.188 56.151 54.840 0.205 0.000 0.895 202 L CB -0.190 42.027 42.059 0.264 0.000 1.147 202 L HN 1.698 nan 8.230 nan 0.000 0.483 203 c N 3.286 121.994 118.600 0.180 0.000 4.297 203 c HA -0.134 4.437 4.570 0.002 0.000 0.290 203 c C 1.452 175.590 174.090 0.080 0.000 1.444 203 c CA 0.456 56.872 56.329 0.144 0.000 1.982 203 c CB -2.904 39.717 42.510 0.184 0.000 1.276 203 c HN 1.765 nan 8.230 nan 0.000 0.797 204 G N -0.392 108.457 108.800 0.081 0.000 2.198 204 G HA2 -0.345 3.616 3.960 0.002 0.000 0.260 204 G HA3 -0.345 3.616 3.960 0.002 0.000 0.260 204 G C 0.545 175.465 174.900 0.033 0.000 1.025 204 G CA 0.457 45.590 45.100 0.055 0.000 0.769 204 G HN 1.017 nan 8.290 nan 0.000 0.507 205 I N -0.399 120.191 120.570 0.033 0.000 2.567 205 I HA 0.064 4.236 4.170 0.002 0.000 0.257 205 I C 2.405 178.476 176.117 -0.076 0.000 1.184 205 I CA 1.859 63.136 61.300 -0.038 0.000 1.451 205 I CB 0.003 37.960 38.000 -0.072 0.000 1.089 205 I HN 0.396 nan 8.210 nan 0.000 0.441 206 A N -0.592 122.218 122.820 -0.017 0.000 2.345 206 A HA 0.053 4.375 4.320 0.002 0.000 0.225 206 A C 1.909 179.497 177.584 0.007 0.000 1.243 206 A CA -0.076 51.954 52.037 -0.012 0.000 0.875 206 A CB -0.190 18.839 19.000 0.049 0.000 0.929 206 A HN 0.501 nan 8.150 nan 0.000 0.502 207 Q N -1.370 118.437 119.800 0.011 0.000 2.123 207 Q HA 0.058 4.399 4.340 0.002 0.000 0.199 207 Q C -0.027 175.978 176.000 0.008 0.000 0.966 207 Q CA 0.928 56.739 55.803 0.015 0.000 0.845 207 Q CB 0.086 28.838 28.738 0.023 0.000 0.907 207 Q HN 0.464 nan 8.270 nan 0.000 0.439 208 L N 0.741 121.970 121.223 0.011 0.000 2.472 208 L HA 0.358 4.699 4.340 0.002 0.000 0.256 208 L C -2.826 174.064 176.870 0.033 0.000 1.560 208 L CA -1.749 53.099 54.840 0.014 0.000 0.805 208 L CB 1.521 43.588 42.059 0.014 0.000 1.017 208 L HN -0.158 nan 8.230 nan 0.000 0.519 209 P HA 0.626 nan 4.420 nan 0.000 0.288 209 P C -1.145 176.219 177.300 0.106 0.000 1.267 209 P CA -0.286 62.849 63.100 0.057 0.000 0.815 209 P CB 1.787 33.507 31.700 0.033 0.000 0.989 210 S N 1.241 117.040 115.700 0.166 0.000 2.565 210 S HA 0.827 5.298 4.470 0.002 0.000 0.269 210 S C -1.603 173.148 174.600 0.251 0.000 1.153 210 S CA -0.779 57.525 58.200 0.173 0.000 0.835 210 S CB 1.141 64.501 63.200 0.266 0.000 1.122 210 S HN 0.512 nan 8.310 nan 0.000 0.462 211 Y N -1.787 118.548 120.300 0.058 0.000 2.581 211 Y HA 0.862 5.412 4.550 0.000 0.000 0.337 211 Y C -3.383 172.275 175.900 -0.404 0.000 1.108 211 Y CA -2.544 55.469 58.100 -0.146 0.000 1.033 211 Y CB 0.995 39.399 38.460 -0.092 0.000 1.318 211 Y HN 0.569 nan 8.280 nan 0.000 0.459 212 P HA 0.244 nan 4.420 nan 0.000 0.278 212 P C -0.651 176.589 177.300 -0.100 0.000 1.238 212 P CA -0.105 62.690 63.100 -0.507 0.000 0.794 212 P CB 1.856 33.205 31.700 -0.584 0.000 0.955 213 T N -0.918 113.586 114.554 -0.084 0.000 2.885 213 T HA 0.608 4.960 4.350 0.002 0.000 0.285 213 T C -0.645 174.036 174.700 -0.032 0.000 1.019 213 T CA -0.874 61.219 62.100 -0.012 0.000 1.010 213 T CB 1.816 70.675 68.868 -0.015 0.000 1.022 213 T HN 0.431 nan 8.240 nan 0.000 0.466 214 K N 1.346 121.732 120.400 -0.023 0.000 2.652 214 K HA 0.621 4.943 4.320 0.002 0.000 0.249 214 K C -0.202 176.386 176.600 -0.019 0.000 0.986 214 K CA -0.712 55.560 56.287 -0.025 0.000 0.867 214 K CB 1.579 34.059 32.500 -0.032 0.000 1.201 214 K HN 0.950 nan 8.250 nan 0.000 0.450 215 A N 0.000 122.811 122.820 -0.015 0.000 2.254 215 A HA 0.000 4.321 4.320 0.002 0.000 0.244 215 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 215 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 215 A HN 0.000 nan 8.150 nan 0.000 0.486