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 1qsb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRACLI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.799 176.300 -0.835 0.000 1.140 1 M CA 0.000 54.782 55.300 -0.863 0.000 0.988 1 M CB 0.000 31.709 32.600 -1.486 0.000 1.302 2 N N 1.880 120.182 118.700 -0.664 0.000 2.934 2 N HA 0.461 5.201 4.740 -0.001 0.000 0.253 2 N C -0.130 175.226 175.510 -0.256 0.000 1.466 2 N CA -0.653 52.214 53.050 -0.304 0.000 0.858 2 N CB 0.303 38.755 38.487 -0.057 0.000 1.459 2 N HN 0.636 nan 8.380 nan 0.000 0.532 3 I N -0.257 120.252 120.570 -0.102 0.000 2.248 3 I HA -0.059 4.111 4.170 -0.001 0.000 0.248 3 I C 1.148 177.090 176.117 -0.291 0.000 1.107 3 I CA 1.507 62.685 61.300 -0.202 0.000 1.373 3 I CB -0.473 37.369 38.000 -0.263 0.000 1.055 3 I HN 0.606 nan 8.210 nan 0.000 0.418 4 F N 0.879 120.751 119.950 -0.129 0.000 2.113 4 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 4 F C 2.513 178.353 175.800 0.067 0.000 1.103 4 F CA 1.827 59.800 58.000 -0.046 0.000 1.248 4 F CB -0.666 38.281 39.000 -0.088 0.000 0.999 4 F HN 0.098 nan 8.300 nan 0.000 0.475 5 E N -0.159 120.104 120.200 0.106 0.000 2.110 5 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 5 E C 2.205 178.748 176.600 -0.096 0.000 0.988 5 E CA 1.217 57.610 56.400 -0.012 0.000 0.804 5 E CB -0.278 29.338 29.700 -0.140 0.000 0.745 5 E HN 0.428 nan 8.360 nan 0.000 0.458 6 M N 0.679 120.137 119.600 -0.235 0.000 2.067 6 M HA -0.189 4.291 4.480 -0.001 0.000 0.260 6 M C 2.111 178.329 176.300 -0.136 0.000 1.069 6 M CA 1.544 56.636 55.300 -0.347 0.000 1.117 6 M CB -0.000 32.338 32.600 -0.437 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.435 120.728 121.223 -0.100 0.000 2.201 7 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 7 L C 2.560 179.370 176.870 -0.099 0.000 1.105 7 L CA 0.888 55.660 54.840 -0.114 0.000 0.775 7 L CB -0.514 41.408 42.059 -0.229 0.000 0.913 7 L HN 0.342 nan 8.230 nan 0.000 0.440 8 R N 0.680 121.160 120.500 -0.033 0.000 2.115 8 R HA -0.133 4.207 4.340 -0.001 0.000 0.230 8 R C 2.055 178.325 176.300 -0.049 0.000 1.111 8 R CA 1.445 57.478 56.100 -0.112 0.000 0.976 8 R CB -0.274 30.011 30.300 -0.026 0.000 0.870 8 R HN 0.254 nan 8.270 nan 0.000 0.445 9 I N 0.425 121.004 120.570 0.015 0.000 2.233 9 I HA -0.215 3.955 4.170 -0.001 0.000 0.243 9 I C 1.456 177.619 176.117 0.075 0.000 1.093 9 I CA 1.380 62.719 61.300 0.066 0.000 1.380 9 I CB -0.205 37.896 38.000 0.167 0.000 1.067 9 I HN 0.180 nan 8.210 nan 0.000 0.413 10 D N 0.374 120.840 120.400 0.110 0.000 2.178 10 D HA -0.132 4.507 4.640 -0.001 0.000 0.202 10 D C 2.032 178.375 176.300 0.071 0.000 0.974 10 D CA 1.055 55.123 54.000 0.114 0.000 0.841 10 D CB -0.024 40.874 40.800 0.163 0.000 0.953 10 D HN 0.322 nan 8.370 nan 0.000 0.478 11 E N -0.133 120.085 120.200 0.029 0.000 2.364 11 E HA 0.226 4.575 4.350 -0.001 0.000 0.196 11 E C 1.315 177.919 176.600 0.007 0.000 0.990 11 E CA 0.448 56.879 56.400 0.051 0.000 0.886 11 E CB 0.751 30.474 29.700 0.038 0.000 0.866 11 E HN 0.189 nan 8.360 nan 0.000 0.493 12 G N 1.499 110.273 108.800 -0.044 0.000 2.782 12 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.228 12 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.228 12 G C -0.983 173.863 174.900 -0.090 0.000 1.372 12 G CA -0.163 44.894 45.100 -0.072 0.000 0.862 12 G HN 0.180 nan 8.290 nan 0.000 0.547 13 L N -0.064 121.103 121.223 -0.093 0.000 2.441 13 L HA 0.853 5.193 4.340 -0.001 0.000 0.270 13 L C -0.100 176.729 176.870 -0.069 0.000 0.973 13 L CA -0.628 54.172 54.840 -0.068 0.000 0.842 13 L CB 1.529 43.552 42.059 -0.061 0.000 1.239 13 L HN 0.774 nan 8.230 nan 0.000 0.406 14 R N 5.421 125.904 120.500 -0.028 0.000 2.575 14 R HA 0.487 4.826 4.340 -0.001 0.000 0.293 14 R C -0.005 176.357 176.300 0.103 0.000 0.983 14 R CA -0.724 55.359 56.100 -0.028 0.000 0.887 14 R CB 1.965 32.129 30.300 -0.225 0.000 1.184 14 R HN 0.723 nan 8.270 nan 0.000 0.445 15 L N 1.448 122.714 121.223 0.070 0.000 2.592 15 L HA 0.169 4.508 4.340 -0.001 0.000 0.227 15 L C -0.105 176.822 176.870 0.094 0.000 1.127 15 L CA 0.587 55.474 54.840 0.078 0.000 0.884 15 L CB -0.173 41.912 42.059 0.043 0.000 1.065 15 L HN 0.266 nan 8.230 nan 0.000 0.457 16 K N 0.125 120.602 120.400 0.128 0.000 2.328 16 K HA 0.493 4.812 4.320 -0.001 0.000 0.246 16 K C -0.340 176.385 176.600 0.209 0.000 0.955 16 K CA -0.718 55.645 56.287 0.127 0.000 0.817 16 K CB 1.987 34.548 32.500 0.101 0.000 1.208 16 K HN -0.143 nan 8.250 nan 0.000 0.432 17 I N 3.358 124.014 120.570 0.143 0.000 2.948 17 I HA -0.099 4.071 4.170 -0.001 0.000 0.303 17 I C -0.017 176.263 176.117 0.272 0.000 1.224 17 I CA 0.607 61.993 61.300 0.144 0.000 1.442 17 I CB -0.149 37.872 38.000 0.035 0.000 1.328 17 I HN 0.584 nan 8.210 nan 0.000 0.578 18 Y N 3.664 124.070 120.300 0.177 0.000 2.677 18 Y HA 0.644 5.194 4.550 -0.001 0.000 0.334 18 Y C -1.205 174.795 175.900 0.166 0.000 1.154 18 Y CA -1.562 56.631 58.100 0.156 0.000 1.070 18 Y CB 0.942 39.456 38.460 0.090 0.000 1.294 18 Y HN 0.245 nan 8.280 nan 0.000 0.475 19 K N 2.080 122.625 120.400 0.241 0.000 2.159 19 K HA 0.223 4.543 4.320 -0.001 0.000 0.266 19 K C -0.947 175.740 176.600 0.145 0.000 0.975 19 K CA -0.847 55.450 56.287 0.018 0.000 0.865 19 K CB 1.294 33.734 32.500 -0.101 0.000 1.087 19 K HN 0.832 nan 8.250 nan 0.000 0.446 20 D N 0.580 120.992 120.400 0.020 0.000 2.398 20 D HA -0.071 4.568 4.640 -0.001 0.000 0.264 20 D C 1.134 177.454 176.300 0.034 0.000 1.263 20 D CA -0.164 53.906 54.000 0.117 0.000 1.037 20 D CB 0.027 40.881 40.800 0.090 0.000 1.101 20 D HN 0.560 nan 8.370 nan 0.000 0.551 21 T N -3.104 111.476 114.554 0.044 0.000 2.962 21 T HA -0.111 4.238 4.350 -0.001 0.000 0.270 21 T C 0.980 175.627 174.700 -0.089 0.000 1.088 21 T CA 0.821 62.918 62.100 -0.005 0.000 1.127 21 T CB -0.228 68.654 68.868 0.024 0.000 0.883 21 T HN 0.410 nan 8.240 nan 0.000 0.493 22 E N 0.911 120.995 120.200 -0.194 0.000 2.474 22 E HA 0.260 4.609 4.350 -0.001 0.000 0.195 22 E C 1.516 177.743 176.600 -0.620 0.000 1.039 22 E CA 0.451 56.608 56.400 -0.404 0.000 0.881 22 E CB 0.114 29.459 29.700 -0.592 0.000 0.970 22 E HN 0.724 nan 8.360 nan 0.000 0.486 23 G N 1.357 109.904 108.800 -0.423 0.000 2.136 23 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.242 23 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.242 23 G C -0.112 174.532 174.900 -0.426 0.000 0.989 23 G CA 0.051 44.929 45.100 -0.369 0.000 0.682 23 G HN 0.328 nan 8.290 nan 0.000 0.522 24 Y N -0.806 119.388 120.300 -0.177 0.000 2.334 24 Y HA 0.540 5.090 4.550 -0.001 0.000 0.328 24 Y C 1.013 176.775 175.900 -0.230 0.000 1.130 24 Y CA -1.398 56.579 58.100 -0.205 0.000 1.163 24 Y CB 0.856 39.253 38.460 -0.105 0.000 1.207 24 Y HN 0.170 nan 8.280 nan 0.000 0.471 25 Y N 1.811 122.165 120.300 0.090 0.000 2.526 25 Y HA 0.140 4.690 4.550 -0.001 0.000 0.330 25 Y C 0.465 176.275 175.900 -0.149 0.000 1.156 25 Y CA 0.386 58.455 58.100 -0.052 0.000 1.419 25 Y CB 0.620 39.068 38.460 -0.020 0.000 1.250 25 Y HN 0.537 nan 8.280 nan 0.000 0.540 26 T N 4.523 118.966 114.554 -0.185 0.000 2.841 26 T HA 0.652 5.001 4.350 -0.001 0.000 0.296 26 T C -1.364 173.071 174.700 -0.442 0.000 1.166 26 T CA -0.730 61.150 62.100 -0.367 0.000 1.007 26 T CB 2.092 70.565 68.868 -0.657 0.000 1.253 26 T HN 0.525 nan 8.240 nan 0.000 0.511 27 I N -0.443 120.058 120.570 -0.115 0.000 3.093 27 I HA 0.579 4.749 4.170 -0.001 0.000 0.308 27 I C 0.532 176.818 176.117 0.282 0.000 1.303 27 I CA 0.342 61.725 61.300 0.137 0.000 0.975 27 I CB 1.662 39.738 38.000 0.126 0.000 1.286 27 I HN 0.936 nan 8.210 nan 0.000 0.459 28 G N 4.632 113.613 108.800 0.302 0.000 2.531 28 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.274 28 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.274 28 G C -0.049 174.967 174.900 0.194 0.000 1.159 28 G CA 0.270 45.492 45.100 0.203 0.000 0.969 28 G HN 0.719 nan 8.290 nan 0.000 0.554 29 I N 2.898 123.534 120.570 0.110 0.000 2.261 29 I HA 0.454 4.623 4.170 -0.001 0.000 0.285 29 I C 1.496 177.739 176.117 0.211 0.000 1.113 29 I CA 0.944 62.222 61.300 -0.035 0.000 1.377 29 I CB -0.057 37.582 38.000 -0.600 0.000 1.530 29 I HN 1.801 nan 8.210 nan 0.000 0.607 30 G N 2.277 111.268 108.800 0.318 0.000 2.160 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.251 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.251 30 G C 0.188 175.241 174.900 0.254 0.000 1.008 30 G CA -0.033 45.290 45.100 0.371 0.000 0.724 30 G HN 0.711 nan 8.290 nan 0.000 0.514 31 H N -0.166 118.988 119.070 0.140 0.000 2.911 31 H HA 0.541 5.096 4.556 -0.001 0.000 0.273 31 H C 0.724 176.041 175.328 -0.020 0.000 1.157 31 H CA -0.788 55.287 56.048 0.044 0.000 1.402 31 H CB 0.322 30.134 29.762 0.083 0.000 1.463 31 H HN 0.388 nan 8.280 nan 0.000 0.475 32 L N 5.373 126.335 121.223 -0.434 0.000 2.499 32 L HA 0.038 4.378 4.340 -0.001 0.000 0.273 32 L C -0.146 176.531 176.870 -0.323 0.000 1.195 32 L CA 0.528 55.188 54.840 -0.300 0.000 0.882 32 L CB 0.317 42.228 42.059 -0.248 0.000 1.133 32 L HN 0.867 nan 8.230 nan 0.000 0.483 33 L N 2.968 124.124 121.223 -0.111 0.000 2.286 33 L HA 0.278 4.617 4.340 -0.001 0.000 0.203 33 L C 0.784 177.629 176.870 -0.041 0.000 1.068 33 L CA 0.691 55.515 54.840 -0.027 0.000 0.811 33 L CB 0.026 42.114 42.059 0.047 0.000 0.989 33 L HN 0.807 nan 8.230 nan 0.000 0.467 34 T N -1.810 112.727 114.554 -0.028 0.000 2.827 34 T HA 0.200 4.549 4.350 -0.001 0.000 0.328 34 T C -0.560 174.075 174.700 -0.109 0.000 1.598 34 T CA -0.628 61.438 62.100 -0.056 0.000 1.043 34 T CB 1.485 70.362 68.868 0.015 0.000 1.447 34 T HN -0.010 nan 8.240 nan 0.000 0.491 35 K N 1.009 121.263 120.400 -0.243 0.000 2.374 35 K HA 0.213 4.532 4.320 -0.001 0.000 0.196 35 K C 0.881 177.434 176.600 -0.078 0.000 1.023 35 K CA -0.070 55.945 56.287 -0.453 0.000 1.103 35 K CB 0.424 32.475 32.500 -0.748 0.000 0.848 35 K HN 0.489 nan 8.250 nan 0.000 0.528 36 S N 1.773 117.479 115.700 0.011 0.000 2.564 36 S HA 0.134 4.604 4.470 -0.001 0.000 0.278 36 S C -1.796 172.914 174.600 0.183 0.000 1.333 36 S CA -1.338 56.910 58.200 0.081 0.000 1.048 36 S CB 0.830 64.064 63.200 0.057 0.000 0.900 36 S HN -0.099 nan 8.310 nan 0.000 0.505 37 P HA 0.073 nan 4.420 nan 0.000 0.233 37 P C 0.225 177.693 177.300 0.280 0.000 1.167 37 P CA 0.329 63.533 63.100 0.173 0.000 0.770 37 P CB -0.053 31.708 31.700 0.102 0.000 0.837 38 S N 0.187 116.020 115.700 0.222 0.000 2.499 38 S HA 0.176 4.646 4.470 -0.001 0.000 0.275 38 S C 1.041 175.671 174.600 0.050 0.000 1.257 38 S CA -0.693 57.597 58.200 0.151 0.000 1.050 38 S CB 0.115 63.352 63.200 0.061 0.000 0.937 38 S HN -0.133 nan 8.310 nan 0.000 0.490 39 L N 5.898 127.086 121.223 -0.059 0.000 2.201 39 L HA 0.089 4.429 4.340 -0.001 0.000 0.212 39 L C 1.727 178.434 176.870 -0.273 0.000 1.105 39 L CA 1.757 56.342 54.840 -0.425 0.000 0.775 39 L CB -0.792 41.111 42.059 -0.260 0.000 0.913 39 L HN 0.635 nan 8.230 nan 0.000 0.440 40 N N 0.088 118.714 118.700 -0.122 0.000 2.216 40 N HA -0.053 4.687 4.740 -0.001 0.000 0.183 40 N C 1.867 177.330 175.510 -0.078 0.000 1.017 40 N CA 1.401 54.399 53.050 -0.085 0.000 0.861 40 N CB -0.360 38.102 38.487 -0.041 0.000 0.986 40 N HN 0.485 nan 8.380 nan 0.000 0.428 41 A N 0.775 123.560 122.820 -0.058 0.000 1.933 41 A HA -0.017 4.303 4.320 -0.001 0.000 0.218 41 A C 2.313 179.860 177.584 -0.062 0.000 1.175 41 A CA 1.931 53.946 52.037 -0.037 0.000 0.628 41 A CB -0.886 18.113 19.000 -0.001 0.000 0.814 41 A HN 0.308 nan 8.150 nan 0.000 0.444 42 A N -0.142 122.597 122.820 -0.135 0.000 1.877 42 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 42 A C 2.111 179.620 177.584 -0.126 0.000 1.186 42 A CA 1.952 53.888 52.037 -0.168 0.000 0.620 42 A CB -0.460 18.260 19.000 -0.467 0.000 0.822 42 A HN 0.539 nan 8.150 nan 0.000 0.443 43 K N -0.458 119.854 120.400 -0.147 0.000 2.097 43 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 43 K C 2.440 179.009 176.600 -0.052 0.000 1.049 43 K CA 1.369 57.601 56.287 -0.091 0.000 0.933 43 K CB -0.184 32.263 32.500 -0.088 0.000 0.717 43 K HN 0.469 nan 8.250 nan 0.000 0.442 44 S N 0.764 116.436 115.700 -0.047 0.000 2.387 44 S HA -0.119 4.351 4.470 -0.001 0.000 0.226 44 S C 1.775 176.365 174.600 -0.016 0.000 1.026 44 S CA 1.015 59.199 58.200 -0.027 0.000 0.972 44 S CB -0.048 63.138 63.200 -0.023 0.000 0.814 44 S HN 0.181 nan 8.310 nan 0.000 0.477 45 E N 0.864 121.055 120.200 -0.015 0.000 2.106 45 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 45 E C 2.035 178.646 176.600 0.018 0.000 0.984 45 E CA 0.689 57.092 56.400 0.005 0.000 0.806 45 E CB -0.497 29.210 29.700 0.012 0.000 0.750 45 E HN 0.480 nan 8.360 nan 0.000 0.458 46 L N 1.749 122.976 121.223 0.007 0.000 2.056 46 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 46 L C 1.479 178.349 176.870 -0.001 0.000 1.078 46 L CA 1.827 56.675 54.840 0.013 0.000 0.749 46 L CB -0.390 41.670 42.059 0.002 0.000 0.901 46 L HN -0.121 nan 8.230 nan 0.000 0.433 47 D N -0.230 120.166 120.400 -0.007 0.000 2.117 47 D HA -0.229 4.410 4.640 -0.001 0.000 0.197 47 D C 2.115 178.412 176.300 -0.006 0.000 0.987 47 D CA 1.481 55.477 54.000 -0.008 0.000 0.829 47 D CB -0.079 40.715 40.800 -0.010 0.000 0.961 47 D HN 0.432 nan 8.370 nan 0.000 0.460 48 K N 0.644 121.042 120.400 -0.003 0.000 2.097 48 K HA -0.061 4.259 4.320 -0.001 0.000 0.206 48 K C 1.897 178.498 176.600 0.001 0.000 1.049 48 K CA 1.330 57.617 56.287 0.000 0.000 0.933 48 K CB -0.005 32.497 32.500 0.003 0.000 0.717 48 K HN 0.029 nan 8.250 nan 0.000 0.442 49 A N 0.866 123.687 122.820 0.002 0.000 1.929 49 A HA -0.019 4.301 4.320 -0.001 0.000 0.216 49 A C 1.929 179.494 177.584 -0.032 0.000 1.176 49 A CA 0.920 52.949 52.037 -0.013 0.000 0.628 49 A CB -0.192 18.793 19.000 -0.025 0.000 0.816 49 A HN 0.305 nan 8.150 nan 0.000 0.444 50 I N -1.388 119.166 120.570 -0.026 0.000 3.035 50 I HA 0.123 4.293 4.170 -0.001 0.000 0.271 50 I C 1.742 177.851 176.117 -0.014 0.000 1.190 50 I CA 1.303 62.589 61.300 -0.024 0.000 1.472 50 I CB -1.211 36.777 38.000 -0.020 0.000 1.116 50 I HN 0.515 nan 8.210 nan 0.000 0.443 51 G N 2.782 111.576 108.800 -0.010 0.000 2.142 51 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.225 51 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.225 51 G C 0.353 175.249 174.900 -0.006 0.000 1.015 51 G CA 0.425 45.521 45.100 -0.007 0.000 0.716 51 G HN 0.591 nan 8.290 nan 0.000 0.508 52 R N -2.201 118.296 120.500 -0.006 0.000 2.752 52 R HA 0.476 4.816 4.340 -0.001 0.000 0.277 52 R C -1.382 174.914 176.300 -0.006 0.000 1.024 52 R CA -0.973 55.124 56.100 -0.005 0.000 0.866 52 R CB 0.082 30.380 30.300 -0.004 0.000 1.278 52 R HN 0.023 nan 8.270 nan 0.000 0.473 53 N N 0.468 119.165 118.700 -0.005 0.000 2.415 53 N HA 0.108 4.847 4.740 -0.001 0.000 0.246 53 N C 0.414 175.921 175.510 -0.005 0.000 1.078 53 N CA 0.203 53.249 53.050 -0.006 0.000 0.942 53 N CB 1.441 39.924 38.487 -0.006 0.000 1.140 53 N HN 0.660 nan 8.380 nan 0.000 0.501 54 T N -0.269 114.281 114.554 -0.006 0.000 3.037 54 T HA 0.077 4.427 4.350 -0.001 0.000 0.252 54 T C 0.804 175.502 174.700 -0.003 0.000 1.073 54 T CA -0.122 61.977 62.100 -0.003 0.000 1.091 54 T CB -0.070 68.796 68.868 -0.002 0.000 0.935 54 T HN 0.474 nan 8.240 nan 0.000 0.488 55 N N 1.136 119.831 118.700 -0.008 0.000 2.747 55 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 55 N C 0.945 176.451 175.510 -0.008 0.000 1.107 55 N CA 1.390 54.434 53.050 -0.010 0.000 0.707 55 N CB -1.651 36.834 38.487 -0.004 0.000 1.054 55 N HN 1.139 nan 8.380 nan 0.000 0.555 56 G N -2.697 106.097 108.800 -0.011 0.000 2.155 56 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.257 56 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.257 56 G C -0.081 174.830 174.900 0.019 0.000 0.983 56 G CA 0.546 45.642 45.100 -0.006 0.000 0.676 56 G HN 0.918 nan 8.290 nan 0.000 0.528 57 V N 1.477 121.402 119.914 0.018 0.000 2.656 57 V HA 0.809 4.929 4.120 -0.001 0.000 0.307 57 V C 0.486 176.594 176.094 0.025 0.000 1.051 57 V CA -0.473 61.844 62.300 0.028 0.000 0.893 57 V CB 1.942 33.779 31.823 0.023 0.000 0.999 57 V HN 0.724 nan 8.190 nan 0.000 0.426 58 I N 0.713 121.302 120.570 0.032 0.000 3.108 58 I HA 0.907 5.076 4.170 -0.001 0.000 0.312 58 I C 0.189 176.320 176.117 0.025 0.000 1.095 58 I CA -0.610 60.705 61.300 0.025 0.000 1.000 58 I CB 2.560 40.576 38.000 0.026 0.000 1.229 58 I HN 0.667 nan 8.210 nan 0.000 0.454 59 T N -1.268 113.298 114.554 0.019 0.000 2.897 59 T HA 0.308 4.657 4.350 -0.001 0.000 0.278 59 T C 0.793 175.506 174.700 0.023 0.000 0.981 59 T CA -0.527 61.584 62.100 0.018 0.000 0.973 59 T CB 1.747 70.623 68.868 0.013 0.000 1.092 59 T HN 0.900 nan 8.240 nan 0.000 0.543 60 K N -0.027 120.385 120.400 0.020 0.000 2.057 60 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 60 K C 1.360 177.979 176.600 0.031 0.000 1.049 60 K CA 1.752 58.054 56.287 0.024 0.000 0.931 60 K CB -0.403 32.107 32.500 0.017 0.000 0.714 60 K HN 0.580 nan 8.250 nan 0.000 0.440 61 D N 0.945 121.359 120.400 0.023 0.000 2.144 61 D HA -0.137 4.502 4.640 -0.001 0.000 0.199 61 D C 1.715 178.035 176.300 0.032 0.000 0.984 61 D CA 1.150 55.165 54.000 0.025 0.000 0.834 61 D CB -0.007 40.802 40.800 0.014 0.000 0.955 61 D HN 0.376 nan 8.370 nan 0.000 0.465 62 E N 0.240 120.456 120.200 0.025 0.000 2.072 62 E HA -0.087 4.263 4.350 -0.001 0.000 0.191 62 E C 2.084 178.704 176.600 0.034 0.000 0.985 62 E CA 0.900 57.312 56.400 0.020 0.000 0.801 62 E CB -0.015 29.692 29.700 0.010 0.000 0.750 62 E HN 0.186 nan 8.360 nan 0.000 0.452 63 A N 1.187 124.035 122.820 0.048 0.000 1.933 63 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 63 A C 1.882 179.548 177.584 0.135 0.000 1.175 63 A CA 1.558 53.640 52.037 0.074 0.000 0.628 63 A CB -0.402 18.637 19.000 0.064 0.000 0.814 63 A HN 0.167 nan 8.150 nan 0.000 0.444 64 E N -0.739 119.541 120.200 0.133 0.000 2.150 64 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 64 E C 2.048 178.766 176.600 0.196 0.000 0.985 64 E CA 1.179 57.706 56.400 0.210 0.000 0.814 64 E CB -0.046 29.736 29.700 0.138 0.000 0.752 64 E HN 0.655 nan 8.360 nan 0.000 0.466 65 K N 0.728 121.196 120.400 0.113 0.000 2.062 65 K HA -0.068 4.251 4.320 -0.001 0.000 0.205 65 K C 2.031 178.693 176.600 0.102 0.000 1.051 65 K CA 0.598 56.935 56.287 0.083 0.000 0.941 65 K CB 0.073 32.595 32.500 0.037 0.000 0.719 65 K HN 0.079 nan 8.250 nan 0.000 0.440 66 L N 0.426 121.696 121.223 0.079 0.000 2.083 66 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 66 L C 2.389 179.410 176.870 0.252 0.000 1.083 66 L CA 0.841 55.703 54.840 0.037 0.000 0.752 66 L CB -0.466 41.505 42.059 -0.146 0.000 0.899 66 L HN 0.216 nan 8.230 nan 0.000 0.433 67 F N 1.463 121.506 119.950 0.154 0.000 2.102 67 F HA -0.194 4.332 4.527 -0.000 0.000 0.298 67 F C 2.450 178.441 175.800 0.317 0.000 1.105 67 F CA 1.408 59.575 58.000 0.277 0.000 1.239 67 F CB -0.583 38.570 39.000 0.256 0.000 0.991 67 F HN 0.106 nan 8.300 nan 0.000 0.474 68 N N 0.560 119.401 118.700 0.234 0.000 2.104 68 N HA -0.214 4.526 4.740 -0.001 0.000 0.190 68 N C 1.875 177.465 175.510 0.133 0.000 1.024 68 N CA 1.666 54.810 53.050 0.156 0.000 0.853 68 N CB -0.542 37.994 38.487 0.081 0.000 1.008 68 N HN 0.528 nan 8.380 nan 0.000 0.424 69 Q N 0.247 120.126 119.800 0.131 0.000 2.079 69 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 69 Q C 1.133 177.203 176.000 0.118 0.000 0.974 69 Q CA 1.030 56.894 55.803 0.101 0.000 0.840 69 Q CB 0.022 28.811 28.738 0.084 0.000 0.898 69 Q HN 0.313 nan 8.270 nan 0.000 0.430 70 D N -0.194 120.322 120.400 0.194 0.000 2.144 70 D HA -0.111 4.529 4.640 -0.001 0.000 0.200 70 D C 1.907 178.329 176.300 0.202 0.000 0.978 70 D CA 0.779 54.896 54.000 0.195 0.000 0.833 70 D CB -0.009 40.979 40.800 0.313 0.000 0.961 70 D HN 0.042 nan 8.370 nan 0.000 0.470 71 V N 0.830 120.841 119.914 0.161 0.000 2.358 71 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 71 V C 2.075 178.160 176.094 -0.015 0.000 1.047 71 V CA 1.690 63.982 62.300 -0.013 0.000 1.035 71 V CB -0.405 31.124 31.823 -0.490 0.000 0.658 71 V HN 0.066 nan 8.190 nan 0.000 0.452 72 D N 0.196 120.608 120.400 0.020 0.000 2.104 72 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 72 D C 2.150 178.454 176.300 0.007 0.000 0.994 72 D CA 1.607 55.620 54.000 0.022 0.000 0.830 72 D CB -0.182 40.645 40.800 0.045 0.000 0.959 72 D HN 0.371 nan 8.370 nan 0.000 0.452 73 A N 0.397 123.228 122.820 0.018 0.000 1.902 73 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 73 A C 2.334 179.906 177.584 -0.019 0.000 1.181 73 A CA 2.262 54.298 52.037 -0.001 0.000 0.623 73 A CB -1.049 17.953 19.000 0.003 0.000 0.818 73 A HN 0.306 nan 8.150 nan 0.000 0.443 74 A N -0.471 122.350 122.820 0.001 0.000 1.883 74 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 74 A C 2.242 179.791 177.584 -0.058 0.000 1.186 74 A CA 1.933 53.968 52.037 -0.004 0.000 0.624 74 A CB -1.087 17.962 19.000 0.081 0.000 0.822 74 A HN 0.433 nan 8.150 nan 0.000 0.444 75 V N 0.515 120.387 119.914 -0.071 0.000 2.287 75 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 75 V C 2.717 178.707 176.094 -0.172 0.000 1.053 75 V CA 2.201 64.413 62.300 -0.147 0.000 1.027 75 V CB -0.845 30.920 31.823 -0.096 0.000 0.646 75 V HN 0.495 nan 8.190 nan 0.000 0.447 76 R N 0.378 120.820 120.500 -0.097 0.000 2.115 76 R HA -0.045 4.294 4.340 -0.001 0.000 0.230 76 R C 2.446 178.694 176.300 -0.086 0.000 1.111 76 R CA 1.345 57.395 56.100 -0.083 0.000 0.976 76 R CB -1.163 29.110 30.300 -0.046 0.000 0.870 76 R HN 0.581 nan 8.270 nan 0.000 0.445 77 G N 1.542 110.295 108.800 -0.079 0.000 2.421 77 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.216 77 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.216 77 G C 1.615 176.459 174.900 -0.092 0.000 1.171 77 G CA 0.394 45.452 45.100 -0.071 0.000 0.775 77 G HN 0.177 nan 8.290 nan 0.000 0.543 78 I N 0.504 120.991 120.570 -0.139 0.000 2.163 78 I HA -0.166 4.003 4.170 -0.001 0.000 0.243 78 I C 2.648 178.653 176.117 -0.186 0.000 1.085 78 I CA 0.899 62.089 61.300 -0.183 0.000 1.347 78 I CB -0.167 37.626 38.000 -0.346 0.000 1.044 78 I HN 0.123 nan 8.210 nan 0.000 0.408 79 L N -0.129 120.963 121.223 -0.219 0.000 2.265 79 L HA -0.152 4.187 4.340 -0.001 0.000 0.215 79 L C 2.376 179.201 176.870 -0.075 0.000 1.117 79 L CA 1.072 55.823 54.840 -0.149 0.000 0.782 79 L CB -0.516 41.463 42.059 -0.133 0.000 0.914 79 L HN 0.198 nan 8.230 nan 0.000 0.441 80 R N -0.636 119.823 120.500 -0.069 0.000 2.280 80 R HA 0.060 4.400 4.340 -0.001 0.000 0.195 80 R C 0.711 176.992 176.300 -0.032 0.000 0.935 80 R CA -0.155 55.920 56.100 -0.041 0.000 1.033 80 R CB 0.041 30.319 30.300 -0.037 0.000 0.964 80 R HN 0.235 nan 8.270 nan 0.000 0.489 81 N N 0.756 119.434 118.700 -0.037 0.000 2.444 81 N HA 0.069 4.808 4.740 -0.001 0.000 0.271 81 N C 0.409 175.914 175.510 -0.008 0.000 1.069 81 N CA 0.106 53.143 53.050 -0.022 0.000 0.965 81 N CB 1.724 40.197 38.487 -0.025 0.000 1.092 81 N HN 0.028 nan 8.380 nan 0.000 0.476 82 A N 4.071 126.890 122.820 -0.002 0.000 2.121 82 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 82 A C 1.862 179.454 177.584 0.013 0.000 1.154 82 A CA 1.303 53.343 52.037 0.006 0.000 0.679 82 A CB 0.028 19.031 19.000 0.005 0.000 0.795 82 A HN 0.704 nan 8.150 nan 0.000 0.458 83 K N -0.858 119.550 120.400 0.014 0.000 2.284 83 K HA 0.326 4.645 4.320 -0.001 0.000 0.198 83 K C 1.583 178.202 176.600 0.031 0.000 1.048 83 K CA 0.404 56.704 56.287 0.021 0.000 0.987 83 K CB -0.038 32.475 32.500 0.022 0.000 0.800 83 K HN 0.454 nan 8.250 nan 0.000 0.486 84 L N 0.124 121.362 121.223 0.025 0.000 2.168 84 L HA 0.042 4.382 4.340 -0.001 0.000 0.203 84 L C 2.272 179.185 176.870 0.071 0.000 1.078 84 L CA 0.709 55.573 54.840 0.040 0.000 0.780 84 L CB -0.260 41.805 42.059 0.009 0.000 0.939 84 L HN 0.077 nan 8.230 nan 0.000 0.451 85 K N 0.758 121.184 120.400 0.042 0.000 2.059 85 K HA -0.193 4.126 4.320 -0.001 0.000 0.212 85 K C -0.585 176.090 176.600 0.125 0.000 1.050 85 K CA 1.936 58.264 56.287 0.070 0.000 0.927 85 K CB -0.828 31.689 32.500 0.028 0.000 0.714 85 K HN 0.170 nan 8.250 nan 0.000 0.447 86 P HA -0.124 nan 4.420 nan 0.000 0.218 86 P C 1.420 178.776 177.300 0.092 0.000 1.148 86 P CA 1.078 64.224 63.100 0.077 0.000 0.822 86 P CB -0.022 31.706 31.700 0.047 0.000 0.784 87 V N -1.150 118.829 119.914 0.108 0.000 2.323 87 V HA -0.234 3.886 4.120 -0.001 0.000 0.244 87 V C 2.556 178.740 176.094 0.150 0.000 1.041 87 V CA 1.590 63.958 62.300 0.114 0.000 1.025 87 V CB -1.617 30.271 31.823 0.108 0.000 0.656 87 V HN -0.024 nan 8.190 nan 0.000 0.451 88 Y N 1.557 121.889 120.300 0.055 0.000 2.181 88 Y HA -0.246 4.302 4.550 -0.002 0.000 0.288 88 Y C 2.315 178.247 175.900 0.053 0.000 1.146 88 Y CA 2.051 60.187 58.100 0.059 0.000 1.164 88 Y CB -0.246 38.238 38.460 0.039 0.000 0.982 88 Y HN 0.288 nan 8.280 nan 0.000 0.515 89 D N -0.872 119.640 120.400 0.188 0.000 2.264 89 D HA -0.135 4.505 4.640 -0.001 0.000 0.208 89 D C 2.322 178.637 176.300 0.025 0.000 0.966 89 D CA 1.412 55.466 54.000 0.091 0.000 0.864 89 D CB -0.329 40.540 40.800 0.115 0.000 0.933 89 D HN 0.489 nan 8.370 nan 0.000 0.499 90 S N -0.598 115.126 115.700 0.041 0.000 2.522 90 S HA 0.023 4.492 4.470 -0.001 0.000 0.227 90 S C 1.010 175.641 174.600 0.051 0.000 0.986 90 S CA -0.104 58.121 58.200 0.042 0.000 0.929 90 S CB -0.120 63.110 63.200 0.050 0.000 0.769 90 S HN 0.084 nan 8.310 nan 0.000 0.529 91 L N 2.851 124.083 121.223 0.014 0.000 2.421 91 L HA 0.379 4.718 4.340 -0.001 0.000 0.263 91 L C 0.583 177.415 176.870 -0.064 0.000 1.122 91 L CA -0.939 53.913 54.840 0.020 0.000 0.804 91 L CB 0.490 42.538 42.059 -0.017 0.000 1.150 91 L HN 0.380 nan 8.230 nan 0.000 0.457 92 D N 0.938 121.304 120.400 -0.056 0.000 2.377 92 D HA 0.098 4.738 4.640 -0.001 0.000 0.245 92 D C 0.755 176.964 176.300 -0.152 0.000 1.196 92 D CA -0.149 53.794 54.000 -0.094 0.000 0.962 92 D CB 1.451 42.191 40.800 -0.100 0.000 1.127 92 D HN 0.571 nan 8.370 nan 0.000 0.471 93 A N 0.816 123.563 122.820 -0.123 0.000 1.908 93 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 93 A C 2.368 179.859 177.584 -0.155 0.000 1.181 93 A CA 1.619 53.591 52.037 -0.108 0.000 0.627 93 A CB -0.920 18.063 19.000 -0.028 0.000 0.818 93 A HN 0.447 nan 8.150 nan 0.000 0.445 94 V N -0.118 119.635 119.914 -0.268 0.000 2.307 94 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 94 V C 2.619 178.410 176.094 -0.505 0.000 1.045 94 V CA 2.220 64.197 62.300 -0.538 0.000 1.024 94 V CB -0.799 30.535 31.823 -0.815 0.000 0.651 94 V HN 0.534 nan 8.190 nan 0.000 0.449 95 R N -0.312 119.958 120.500 -0.385 0.000 2.115 95 R HA -0.071 4.268 4.340 -0.001 0.000 0.230 95 R C 2.505 178.681 176.300 -0.207 0.000 1.111 95 R CA 1.061 56.979 56.100 -0.305 0.000 0.976 95 R CB -0.328 29.889 30.300 -0.138 0.000 0.870 95 R HN 0.464 nan 8.270 nan 0.000 0.445 96 R N 0.458 120.830 120.500 -0.213 0.000 2.105 96 R HA -0.103 4.236 4.340 -0.001 0.000 0.239 96 R C 2.286 178.549 176.300 -0.061 0.000 1.135 96 R CA 1.401 57.363 56.100 -0.230 0.000 0.967 96 R CB -0.343 29.681 30.300 -0.459 0.000 0.861 96 R HN 0.208 nan 8.270 nan 0.000 0.442 97 A N 0.462 123.220 122.820 -0.103 0.000 1.972 97 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 97 A C 2.342 179.853 177.584 -0.122 0.000 1.169 97 A CA 1.341 53.354 52.037 -0.040 0.000 0.635 97 A CB -0.671 18.384 19.000 0.091 0.000 0.810 97 A HN 0.447 nan 8.150 nan 0.000 0.446 98 C N -1.489 117.625 119.300 -0.310 0.000 2.429 98 C HA -0.065 4.394 4.460 -0.001 0.000 0.277 98 C C 2.478 177.329 174.990 -0.232 0.000 1.262 98 C CA 1.116 59.839 59.018 -0.491 0.000 1.733 98 C CB -1.391 25.473 27.740 -1.461 0.000 2.010 98 C HN 0.648 nan 8.230 nan 0.000 0.483 99 L N 0.694 121.896 121.223 -0.034 0.000 2.141 99 L HA -0.000 4.339 4.340 -0.001 0.000 0.209 99 L C 2.138 179.062 176.870 0.089 0.000 1.094 99 L CA 1.664 56.596 54.840 0.153 0.000 0.763 99 L CB -0.542 41.690 42.059 0.288 0.000 0.908 99 L HN 0.325 nan 8.230 nan 0.000 0.437 100 I N -0.664 119.959 120.570 0.089 0.000 2.252 100 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 100 I C 2.323 178.474 176.117 0.057 0.000 1.102 100 I CA 1.151 62.490 61.300 0.065 0.000 1.385 100 I CB -0.563 37.463 38.000 0.044 0.000 1.064 100 I HN 0.390 nan 8.210 nan 0.000 0.414 101 N N 1.465 120.173 118.700 0.015 0.000 2.069 101 N HA -0.188 4.552 4.740 -0.001 0.000 0.191 101 N C 1.952 177.520 175.510 0.096 0.000 1.031 101 N CA 1.756 54.832 53.050 0.043 0.000 0.852 101 N CB -0.085 38.416 38.487 0.023 0.000 1.018 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N -0.146 119.458 119.600 0.006 0.000 2.117 102 M HA -0.118 4.362 4.480 -0.001 0.000 0.262 102 M C 2.188 178.432 176.300 -0.095 0.000 1.065 102 M CA 1.013 56.230 55.300 -0.139 0.000 1.114 102 M CB -0.119 32.272 32.600 -0.348 0.000 1.361 102 M HN -0.060 nan 8.290 nan 0.000 0.408 103 V N -0.242 119.655 119.914 -0.028 0.000 2.427 103 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 103 V C 2.069 178.198 176.094 0.058 0.000 1.051 103 V CA 1.699 63.990 62.300 -0.014 0.000 1.048 103 V CB -0.706 31.112 31.823 -0.010 0.000 0.666 103 V HN 0.399 nan 8.190 nan 0.000 0.456 104 F N 0.531 120.465 119.950 -0.027 0.000 2.171 104 F HA -0.220 4.306 4.527 -0.001 0.000 0.300 104 F C 2.545 178.360 175.800 0.026 0.000 1.090 104 F CA 2.224 60.230 58.000 0.011 0.000 1.293 104 F CB -0.007 39.018 39.000 0.041 0.000 1.013 104 F HN 0.124 nan 8.300 nan 0.000 0.486 105 Q N 0.258 120.238 119.800 0.299 0.000 2.062 105 Q HA -0.166 4.174 4.340 -0.001 0.000 0.196 105 Q C 1.948 177.995 176.000 0.078 0.000 0.967 105 Q CA 1.855 57.790 55.803 0.220 0.000 0.832 105 Q CB -0.047 28.843 28.738 0.253 0.000 0.899 105 Q HN 0.634 nan 8.270 nan 0.000 0.442 106 M N -2.396 117.205 119.600 0.003 0.000 2.306 106 M HA 0.400 4.880 4.480 -0.001 0.000 0.292 106 M C 0.313 176.592 176.300 -0.034 0.000 1.018 106 M CA 0.484 55.773 55.300 -0.018 0.000 1.007 106 M CB 1.467 34.030 32.600 -0.062 0.000 1.510 106 M HN 0.108 nan 8.290 nan 0.000 0.537 107 G N 1.893 110.662 108.800 -0.053 0.000 2.733 107 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.686 107 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.686 107 G C -0.088 174.782 174.900 -0.051 0.000 1.373 107 G CA 0.091 45.157 45.100 -0.056 0.000 0.838 107 G HN 0.567 nan 8.290 nan 0.000 0.588 108 E N -0.417 119.755 120.200 -0.046 0.000 2.070 108 E HA -0.189 4.161 4.350 -0.001 0.000 0.197 108 E C 2.648 179.236 176.600 -0.021 0.000 1.004 108 E CA 2.226 58.603 56.400 -0.039 0.000 0.805 108 E CB -0.165 29.513 29.700 -0.037 0.000 0.744 108 E HN 0.649 nan 8.360 nan 0.000 0.451 109 T N -0.398 114.149 114.554 -0.013 0.000 2.708 109 T HA -0.136 4.214 4.350 -0.001 0.000 0.266 109 T C 1.690 176.410 174.700 0.033 0.000 1.037 109 T CA 1.239 63.343 62.100 0.007 0.000 1.146 109 T CB -0.633 68.237 68.868 0.003 0.000 0.865 109 T HN 0.400 nan 8.240 nan 0.000 0.435 110 G N 0.989 109.807 108.800 0.031 0.000 2.421 110 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.216 110 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.216 110 G C 1.703 176.668 174.900 0.108 0.000 1.171 110 G CA 0.915 46.063 45.100 0.081 0.000 0.775 110 G HN 0.440 nan 8.290 nan 0.000 0.543 111 V N 1.529 121.415 119.914 -0.048 0.000 2.515 111 V HA -0.061 4.059 4.120 -0.001 0.000 0.250 111 V C 3.232 179.335 176.094 0.015 0.000 1.058 111 V CA 1.746 63.941 62.300 -0.175 0.000 1.064 111 V CB -0.665 31.022 31.823 -0.226 0.000 0.675 111 V HN 0.460 nan 8.190 nan 0.000 0.461 112 A N 0.535 123.380 122.820 0.041 0.000 2.172 112 A HA 0.027 4.347 4.320 -0.001 0.000 0.216 112 A C 2.223 179.876 177.584 0.114 0.000 1.154 112 A CA 1.343 53.418 52.037 0.063 0.000 0.701 112 A CB -0.734 18.285 19.000 0.031 0.000 0.789 112 A HN 0.542 nan 8.150 nan 0.000 0.465 113 G N -1.790 107.115 108.800 0.175 0.000 2.744 113 G HA2 0.108 4.068 3.960 -0.001 0.000 0.211 113 G HA3 0.108 4.068 3.960 -0.001 0.000 0.211 113 G C 0.336 175.332 174.900 0.161 0.000 1.143 113 G CA -0.024 45.165 45.100 0.149 0.000 0.788 113 G HN 0.367 nan 8.290 nan 0.000 0.534 114 F N 2.681 122.620 119.950 -0.019 0.000 2.783 114 F HA 0.154 4.680 4.527 -0.002 0.000 0.338 114 F C 2.359 178.148 175.800 -0.018 0.000 1.178 114 F CA -0.226 57.764 58.000 -0.016 0.000 1.343 114 F CB -0.565 38.416 39.000 -0.033 0.000 1.496 114 F HN 0.099 nan 8.300 nan 0.000 0.583 115 T N -2.418 112.194 114.554 0.096 0.000 2.665 115 T HA -0.292 4.058 4.350 -0.001 0.000 0.268 115 T C 1.984 176.708 174.700 0.039 0.000 1.035 115 T CA 1.877 64.011 62.100 0.056 0.000 1.151 115 T CB -0.192 68.689 68.868 0.022 0.000 0.862 115 T HN 0.284 nan 8.240 nan 0.000 0.438 116 N N 1.601 120.313 118.700 0.021 0.000 2.166 116 N HA -0.023 4.716 4.740 -0.001 0.000 0.186 116 N C 2.283 177.803 175.510 0.017 0.000 1.019 116 N CA 1.508 54.562 53.050 0.007 0.000 0.856 116 N CB -0.602 37.878 38.487 -0.011 0.000 0.993 116 N HN 0.526 nan 8.380 nan 0.000 0.426 117 S N 1.414 117.150 115.700 0.061 0.000 2.383 117 S HA 0.055 4.524 4.470 -0.001 0.000 0.227 117 S C 2.194 176.792 174.600 -0.003 0.000 1.026 117 S CA 0.470 58.699 58.200 0.048 0.000 0.981 117 S CB -0.216 63.063 63.200 0.131 0.000 0.818 117 S HN 0.232 nan 8.310 nan 0.000 0.472 118 L N 1.271 122.512 121.223 0.030 0.000 2.017 118 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 118 L C 2.781 179.643 176.870 -0.013 0.000 1.073 118 L CA 1.470 56.314 54.840 0.006 0.000 0.745 118 L CB -0.495 41.586 42.059 0.036 0.000 0.894 118 L HN 0.266 nan 8.230 nan 0.000 0.432 119 R N 0.318 120.811 120.500 -0.012 0.000 2.081 119 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 119 R C 2.273 178.536 176.300 -0.062 0.000 1.131 119 R CA 1.576 57.658 56.100 -0.029 0.000 0.960 119 R CB -0.159 30.126 30.300 -0.025 0.000 0.856 119 R HN 0.284 nan 8.270 nan 0.000 0.436 120 M N 0.283 119.842 119.600 -0.068 0.000 2.229 120 M HA -0.105 4.375 4.480 -0.001 0.000 0.264 120 M C 2.091 178.297 176.300 -0.157 0.000 1.063 120 M CA 1.336 56.571 55.300 -0.109 0.000 1.114 120 M CB 0.018 32.568 32.600 -0.083 0.000 1.387 120 M HN 0.177 nan 8.290 nan 0.000 0.420 121 L N -0.635 120.523 121.223 -0.109 0.000 2.109 121 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 121 L C 2.553 179.368 176.870 -0.092 0.000 1.086 121 L CA 1.151 55.951 54.840 -0.067 0.000 0.760 121 L CB -0.566 41.470 42.059 -0.039 0.000 0.910 121 L HN 0.366 nan 8.230 nan 0.000 0.437 122 Q N -0.043 119.718 119.800 -0.065 0.000 2.170 122 Q HA -0.238 4.101 4.340 -0.001 0.000 0.203 122 Q C 2.017 177.942 176.000 -0.125 0.000 0.976 122 Q CA 1.396 57.168 55.803 -0.051 0.000 0.858 122 Q CB 0.121 28.842 28.738 -0.028 0.000 0.907 122 Q HN 0.535 nan 8.270 nan 0.000 0.433 123 Q N -0.293 119.397 119.800 -0.184 0.000 2.451 123 Q HA -0.008 4.332 4.340 -0.001 0.000 0.206 123 Q C -0.357 175.405 176.000 -0.396 0.000 0.947 123 Q CA 0.358 56.028 55.803 -0.223 0.000 0.937 123 Q CB 0.449 29.078 28.738 -0.183 0.000 1.025 123 Q HN 0.224 nan 8.270 nan 0.000 0.511 124 K N 0.041 120.019 120.400 -0.703 0.000 3.251 124 K HA -0.178 4.142 4.320 -0.001 0.000 0.282 124 K C -0.628 175.123 176.600 -1.415 0.000 1.201 124 K CA 0.442 55.819 56.287 -1.518 0.000 0.827 124 K CB -1.357 30.596 32.500 -0.913 0.000 1.286 124 K HN 0.197 nan 8.250 nan 0.000 0.503 125 R N 0.533 120.536 120.500 -0.829 0.000 3.171 125 R HA 0.102 4.441 4.340 -0.001 0.000 0.241 125 R C 0.680 176.820 176.300 -0.265 0.000 1.421 125 R CA -0.339 55.490 56.100 -0.451 0.000 1.444 125 R CB -0.199 29.952 30.300 -0.248 0.000 1.247 125 R HN 0.271 nan 8.270 nan 0.000 0.636 126 W N 0.724 122.014 121.300 -0.016 0.000 2.335 126 W HA -0.176 4.485 4.660 0.001 0.000 0.311 126 W C 1.234 177.752 176.519 -0.001 0.000 1.213 126 W CA 0.477 57.818 57.345 -0.006 0.000 1.274 126 W CB -0.110 29.361 29.460 0.018 0.000 1.148 126 W HN 0.346 nan 8.180 nan 0.000 0.498 127 D N 0.242 120.758 120.400 0.194 0.000 2.178 127 D HA -0.130 4.509 4.640 -0.001 0.000 0.202 127 D C 1.789 178.127 176.300 0.064 0.000 0.974 127 D CA 1.383 55.453 54.000 0.116 0.000 0.841 127 D CB -0.493 40.357 40.800 0.084 0.000 0.953 127 D HN 0.336 nan 8.370 nan 0.000 0.478 128 E N 0.616 120.833 120.200 0.029 0.000 2.072 128 E HA -0.065 4.284 4.350 -0.001 0.000 0.191 128 E C 2.098 178.704 176.600 0.010 0.000 0.985 128 E CA 0.942 57.344 56.400 0.003 0.000 0.801 128 E CB -0.036 29.646 29.700 -0.030 0.000 0.750 128 E HN 0.191 nan 8.360 nan 0.000 0.452 129 A N 1.566 124.397 122.820 0.018 0.000 1.933 129 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 129 A C 2.403 180.016 177.584 0.047 0.000 1.175 129 A CA 1.596 53.640 52.037 0.011 0.000 0.628 129 A CB -0.641 18.355 19.000 -0.007 0.000 0.814 129 A HN 0.287 nan 8.150 nan 0.000 0.444 130 A N -0.561 122.310 122.820 0.085 0.000 1.902 130 A HA -0.024 4.296 4.320 -0.001 0.000 0.217 130 A C 2.227 179.842 177.584 0.051 0.000 1.181 130 A CA 1.859 53.960 52.037 0.107 0.000 0.623 130 A CB -0.888 18.187 19.000 0.126 0.000 0.818 130 A HN 0.389 nan 8.150 nan 0.000 0.443 131 V N 0.993 120.920 119.914 0.023 0.000 2.358 131 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 131 V C 2.483 178.566 176.094 -0.020 0.000 1.047 131 V CA 2.052 64.341 62.300 -0.019 0.000 1.035 131 V CB -0.881 30.932 31.823 -0.016 0.000 0.658 131 V HN 0.745 nan 8.190 nan 0.000 0.452 132 N N 0.231 118.939 118.700 0.013 0.000 2.188 132 N HA -0.102 4.638 4.740 -0.001 0.000 0.184 132 N C 1.855 177.415 175.510 0.083 0.000 1.018 132 N CA 1.198 54.261 53.050 0.023 0.000 0.858 132 N CB -0.023 38.478 38.487 0.024 0.000 0.989 132 N HN 0.425 nan 8.380 nan 0.000 0.426 133 L N 0.770 122.089 121.223 0.160 0.000 2.191 133 L HA -0.077 4.262 4.340 -0.001 0.000 0.212 133 L C 2.419 179.479 176.870 0.317 0.000 1.103 133 L CA 0.981 56.047 54.840 0.376 0.000 0.769 133 L CB -0.301 42.038 42.059 0.466 0.000 0.908 133 L HN 0.156 nan 8.230 nan 0.000 0.438 134 A N -0.512 122.314 122.820 0.010 0.000 2.168 134 A HA -0.080 4.240 4.320 -0.001 0.000 0.215 134 A C 1.237 178.684 177.584 -0.228 0.000 1.152 134 A CA 0.655 52.462 52.037 -0.383 0.000 0.716 134 A CB -0.222 18.307 19.000 -0.785 0.000 0.794 134 A HN 0.257 nan 8.150 nan 0.000 0.465 135 K N 1.790 122.160 120.400 -0.051 0.000 2.333 135 K HA 0.264 4.583 4.320 -0.001 0.000 0.241 135 K C -0.649 175.972 176.600 0.036 0.000 1.193 135 K CA 0.167 56.444 56.287 -0.016 0.000 1.142 135 K CB -0.047 32.433 32.500 -0.033 0.000 1.731 135 K HN 0.484 nan 8.250 nan 0.000 0.344 136 S N -1.001 114.782 115.700 0.137 0.000 2.570 136 S HA 0.288 4.758 4.470 -0.001 0.000 0.270 136 S C 0.537 175.286 174.600 0.249 0.000 1.149 136 S CA -1.154 57.152 58.200 0.176 0.000 0.837 136 S CB 2.065 65.476 63.200 0.351 0.000 1.124 136 S HN 0.494 nan 8.310 nan 0.000 0.465 137 R N -0.179 120.446 120.500 0.209 0.000 2.096 137 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 137 R C 1.835 178.320 176.300 0.308 0.000 1.127 137 R CA 1.975 58.203 56.100 0.213 0.000 0.968 137 R CB -0.454 29.950 30.300 0.174 0.000 0.861 137 R HN 0.796 nan 8.270 nan 0.000 0.440 138 W N 0.684 122.112 121.300 0.213 0.000 2.318 138 W HA -0.315 4.345 4.660 0.000 0.000 0.313 138 W C 1.837 178.483 176.519 0.211 0.000 1.221 138 W CA 1.923 59.406 57.345 0.231 0.000 1.266 138 W CB -0.967 28.702 29.460 0.349 0.000 1.150 138 W HN 0.211 nan 8.180 nan 0.000 0.496 139 Y N 1.443 121.784 120.300 0.069 0.000 2.200 139 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 139 Y C 2.153 177.977 175.900 -0.127 0.000 1.137 139 Y CA 2.714 60.666 58.100 -0.245 0.000 1.163 139 Y CB -0.945 37.461 38.460 -0.089 0.000 0.988 139 Y HN 0.012 nan 8.280 nan 0.000 0.518 140 N N -0.689 118.071 118.700 0.100 0.000 2.270 140 N HA -0.151 4.588 4.740 -0.001 0.000 0.181 140 N C 1.645 177.120 175.510 -0.058 0.000 1.016 140 N CA 1.202 54.258 53.050 0.010 0.000 0.870 140 N CB -0.014 38.533 38.487 0.101 0.000 0.979 140 N HN 0.371 nan 8.380 nan 0.000 0.431 141 Q N -0.452 119.340 119.800 -0.012 0.000 2.123 141 Q HA 0.055 4.395 4.340 -0.001 0.000 0.196 141 Q C 0.429 176.387 176.000 -0.069 0.000 0.958 141 Q CA 1.063 56.859 55.803 -0.012 0.000 0.841 141 Q CB -0.047 28.726 28.738 0.058 0.000 0.915 141 Q HN 0.393 nan 8.270 nan 0.000 0.455 142 T N -1.123 113.355 114.554 -0.128 0.000 3.401 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.341 142 T C -2.306 172.185 174.700 -0.349 0.000 1.674 142 T CA -1.617 60.384 62.100 -0.165 0.000 1.600 142 T CB 1.330 70.165 68.868 -0.055 0.000 0.974 142 T HN -0.096 nan 8.240 nan 0.000 0.672 143 P HA -0.088 nan 4.420 nan 0.000 0.216 143 P C 1.232 178.263 177.300 -0.448 0.000 1.153 143 P CA 1.060 63.764 63.100 -0.659 0.000 0.848 143 P CB 0.210 31.533 31.700 -0.628 0.000 0.787 144 N N -0.112 118.424 118.700 -0.274 0.000 2.084 144 N HA -0.149 4.590 4.740 -0.001 0.000 0.190 144 N C 1.989 177.397 175.510 -0.170 0.000 1.030 144 N CA 1.025 53.961 53.050 -0.190 0.000 0.849 144 N CB -0.818 37.590 38.487 -0.132 0.000 1.012 144 N HN 0.190 nan 8.380 nan 0.000 0.423 145 R N 0.772 121.185 120.500 -0.145 0.000 2.066 145 R HA 0.038 4.378 4.340 -0.001 0.000 0.232 145 R C 1.973 178.211 176.300 -0.103 0.000 1.131 145 R CA 1.272 57.335 56.100 -0.063 0.000 0.955 145 R CB -0.222 30.095 30.300 0.028 0.000 0.851 145 R HN 0.172 nan 8.270 nan 0.000 0.432 146 A N 1.439 124.044 122.820 -0.359 0.000 1.933 146 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 146 A C 1.990 179.422 177.584 -0.254 0.000 1.175 146 A CA 1.566 53.187 52.037 -0.695 0.000 0.628 146 A CB -0.328 17.820 19.000 -1.421 0.000 0.814 146 A HN 0.350 nan 8.150 nan 0.000 0.444 147 K N -0.675 119.626 120.400 -0.165 0.000 2.057 147 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 147 K C 2.320 178.915 176.600 -0.008 0.000 1.049 147 K CA 1.430 57.713 56.287 -0.007 0.000 0.931 147 K CB -0.194 32.288 32.500 -0.030 0.000 0.714 147 K HN 0.401 nan 8.250 nan 0.000 0.440 148 R N 0.473 120.931 120.500 -0.071 0.000 2.081 148 R HA -0.098 4.242 4.340 -0.001 0.000 0.235 148 R C 2.328 178.675 176.300 0.079 0.000 1.131 148 R CA 1.239 57.268 56.100 -0.119 0.000 0.960 148 R CB -0.377 29.693 30.300 -0.384 0.000 0.856 148 R HN 0.013 nan 8.270 nan 0.000 0.436 149 V N 1.276 121.301 119.914 0.184 0.000 2.358 149 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 149 V C 2.249 178.486 176.094 0.237 0.000 1.047 149 V CA 1.618 64.064 62.300 0.244 0.000 1.035 149 V CB -0.360 31.711 31.823 0.412 0.000 0.658 149 V HN 0.280 nan 8.190 nan 0.000 0.452 150 I N 0.063 120.830 120.570 0.329 0.000 2.226 150 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 150 I C 2.521 178.794 176.117 0.260 0.000 1.100 150 I CA 1.866 63.401 61.300 0.392 0.000 1.374 150 I CB -0.564 37.608 38.000 0.287 0.000 1.057 150 I HN 0.309 nan 8.210 nan 0.000 0.413 151 T N -0.202 114.440 114.554 0.146 0.000 2.833 151 T HA -0.141 4.209 4.350 -0.001 0.000 0.269 151 T C 1.849 176.577 174.700 0.046 0.000 1.054 151 T CA 1.825 63.975 62.100 0.084 0.000 1.135 151 T CB -0.246 68.647 68.868 0.042 0.000 0.869 151 T HN 0.375 nan 8.240 nan 0.000 0.466 152 T N 1.164 115.739 114.554 0.035 0.000 2.857 152 T HA 0.096 4.445 4.350 -0.001 0.000 0.266 152 T C 1.557 176.164 174.700 -0.155 0.000 1.048 152 T CA 0.734 62.778 62.100 -0.093 0.000 1.139 152 T CB -0.414 68.398 68.868 -0.092 0.000 0.874 152 T HN 0.379 nan 8.240 nan 0.000 0.455 153 F N 0.975 120.875 119.950 -0.082 0.000 2.234 153 F HA 0.044 4.571 4.527 -0.000 0.000 0.299 153 F C 2.748 178.420 175.800 -0.214 0.000 1.087 153 F CA 0.596 58.510 58.000 -0.144 0.000 1.340 153 F CB 0.027 39.047 39.000 0.034 0.000 1.031 153 F HN -0.047 nan 8.300 nan 0.000 0.500 154 R N -0.054 120.527 120.500 0.135 0.000 2.073 154 R HA -0.126 4.214 4.340 -0.001 0.000 0.229 154 R C 2.083 178.321 176.300 -0.104 0.000 1.120 154 R CA 1.923 58.062 56.100 0.065 0.000 0.967 154 R CB -0.281 30.081 30.300 0.102 0.000 0.862 154 R HN 0.303 nan 8.270 nan 0.000 0.436 155 T N -4.657 109.816 114.554 -0.135 0.000 3.014 155 T HA 0.207 4.556 4.350 -0.001 0.000 0.250 155 T C 1.297 175.838 174.700 -0.264 0.000 1.060 155 T CA 0.416 62.420 62.100 -0.160 0.000 1.040 155 T CB 0.837 69.650 68.868 -0.091 0.000 0.971 155 T HN 0.344 nan 8.240 nan 0.000 0.497 156 G N 1.843 110.425 108.800 -0.363 0.000 2.153 156 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.252 156 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.252 156 G C 0.264 174.934 174.900 -0.382 0.000 0.994 156 G CA 0.843 45.688 45.100 -0.426 0.000 0.698 156 G HN 1.219 nan 8.290 nan 0.000 0.521 157 T N -4.721 109.644 114.554 -0.316 0.000 2.910 157 T HA 0.588 4.937 4.350 -0.001 0.000 0.287 157 T C 0.332 174.871 174.700 -0.267 0.000 1.050 157 T CA -0.500 61.443 62.100 -0.261 0.000 1.011 157 T CB 1.395 70.212 68.868 -0.085 0.000 1.195 157 T HN 0.281 nan 8.240 nan 0.000 0.540 158 W N 0.399 121.702 121.300 0.005 0.000 3.325 158 W HA 0.251 4.911 4.660 -0.000 0.000 0.370 158 W C 0.889 177.466 176.519 0.096 0.000 1.169 158 W CA -0.588 56.791 57.345 0.057 0.000 1.874 158 W CB 0.156 29.631 29.460 0.024 0.000 1.076 158 W HN 0.740 nan 8.180 nan 0.000 0.684 159 D N 0.797 121.331 120.400 0.223 0.000 2.133 159 D HA -0.233 4.407 4.640 -0.001 0.000 0.195 159 D C 2.196 178.575 176.300 0.132 0.000 0.997 159 D CA 1.747 55.839 54.000 0.154 0.000 0.840 159 D CB -0.592 40.254 40.800 0.076 0.000 0.947 159 D HN 0.224 nan 8.370 nan 0.000 0.452 160 A N -0.227 122.661 122.820 0.114 0.000 2.172 160 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 160 A C 1.175 178.665 177.584 -0.157 0.000 1.154 160 A CA 0.707 52.716 52.037 -0.047 0.000 0.701 160 A CB -0.630 18.300 19.000 -0.118 0.000 0.789 160 A HN 0.261 nan 8.150 nan 0.000 0.465 161 Y N 0.145 120.517 120.300 0.119 0.000 2.524 161 Y HA 0.199 4.749 4.550 -0.001 0.000 0.266 161 Y C 0.388 176.313 175.900 0.042 0.000 1.180 161 Y CA -0.278 57.874 58.100 0.086 0.000 1.244 161 Y CB 0.158 38.688 38.460 0.116 0.000 1.125 161 Y HN 0.121 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.473 120.400 0.122 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.328 56.287 0.068 0.000 0.838 162 K CB 0.000 32.520 32.500 0.033 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543