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 3cdv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRMCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.824 176.300 -0.794 0.000 1.140 1 M CA 0.000 54.725 55.300 -0.959 0.000 0.988 1 M CB 0.000 31.394 32.600 -2.010 0.000 1.302 2 N N 2.239 120.597 118.700 -0.571 0.000 2.697 2 N HA 0.519 5.258 4.740 -0.001 0.000 0.272 2 N C 0.008 175.400 175.510 -0.196 0.000 1.381 2 N CA -0.862 52.052 53.050 -0.228 0.000 0.797 2 N CB 0.480 38.946 38.487 -0.035 0.000 1.523 2 N HN 0.614 nan 8.380 nan 0.000 0.518 3 I N -0.223 120.303 120.570 -0.074 0.000 2.194 3 I HA -0.108 4.061 4.170 -0.001 0.000 0.246 3 I C 1.192 177.140 176.117 -0.282 0.000 1.093 3 I CA 1.446 62.634 61.300 -0.187 0.000 1.355 3 I CB -0.621 37.204 38.000 -0.291 0.000 1.046 3 I HN 0.625 nan 8.210 nan 0.000 0.413 4 F N 0.789 120.639 119.950 -0.166 0.000 2.134 4 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 4 F C 2.504 178.324 175.800 0.033 0.000 1.097 4 F CA 1.784 59.702 58.000 -0.136 0.000 1.264 4 F CB -0.673 38.216 39.000 -0.185 0.000 1.001 4 F HN 0.127 nan 8.300 nan 0.000 0.479 5 E N -0.214 120.038 120.200 0.085 0.000 2.106 5 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 5 E C 2.213 178.761 176.600 -0.088 0.000 0.984 5 E CA 1.076 57.468 56.400 -0.014 0.000 0.806 5 E CB -0.244 29.372 29.700 -0.140 0.000 0.750 5 E HN 0.405 nan 8.360 nan 0.000 0.458 6 M N 0.704 120.172 119.600 -0.219 0.000 2.067 6 M HA -0.195 4.284 4.480 -0.001 0.000 0.260 6 M C 2.105 178.344 176.300 -0.101 0.000 1.069 6 M CA 1.579 56.683 55.300 -0.326 0.000 1.117 6 M CB -0.018 32.360 32.600 -0.370 0.000 1.334 6 M HN 0.131 nan 8.290 nan 0.000 0.407 7 L N -0.376 120.812 121.223 -0.057 0.000 2.141 7 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 7 L C 2.594 179.474 176.870 0.017 0.000 1.094 7 L CA 0.798 55.621 54.840 -0.028 0.000 0.763 7 L CB -0.636 41.339 42.059 -0.140 0.000 0.908 7 L HN 0.322 nan 8.230 nan 0.000 0.437 8 R N 1.034 121.582 120.500 0.081 0.000 2.096 8 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 8 R C 1.949 178.251 176.300 0.005 0.000 1.127 8 R CA 1.674 57.767 56.100 -0.012 0.000 0.968 8 R CB -0.633 29.708 30.300 0.069 0.000 0.861 8 R HN 0.279 nan 8.270 nan 0.000 0.440 9 I N 0.443 121.047 120.570 0.057 0.000 2.252 9 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 9 I C 1.413 177.596 176.117 0.111 0.000 1.102 9 I CA 1.576 62.934 61.300 0.097 0.000 1.385 9 I CB -0.251 37.864 38.000 0.190 0.000 1.064 9 I HN 0.153 nan 8.210 nan 0.000 0.414 10 D N 0.304 120.794 120.400 0.150 0.000 2.224 10 D HA -0.110 4.529 4.640 -0.001 0.000 0.205 10 D C 1.986 178.352 176.300 0.110 0.000 0.965 10 D CA 0.987 55.079 54.000 0.153 0.000 0.852 10 D CB -0.003 40.926 40.800 0.215 0.000 0.947 10 D HN 0.374 nan 8.370 nan 0.000 0.494 11 E N 0.024 120.268 120.200 0.073 0.000 2.389 11 E HA 0.230 4.579 4.350 -0.001 0.000 0.199 11 E C 1.371 177.983 176.600 0.019 0.000 0.978 11 E CA 0.395 56.845 56.400 0.083 0.000 0.912 11 E CB 0.853 30.613 29.700 0.101 0.000 0.907 11 E HN 0.160 nan 8.360 nan 0.000 0.494 12 G N 1.808 110.592 108.800 -0.027 0.000 2.750 12 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.228 12 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.228 12 G C -0.913 173.931 174.900 -0.092 0.000 1.367 12 G CA -0.087 44.975 45.100 -0.063 0.000 0.871 12 G HN 0.180 nan 8.290 nan 0.000 0.560 13 L N -0.038 121.125 121.223 -0.100 0.000 2.438 13 L HA 0.892 5.231 4.340 -0.001 0.000 0.270 13 L C -0.187 176.627 176.870 -0.094 0.000 0.972 13 L CA -0.847 53.943 54.840 -0.084 0.000 0.831 13 L CB 1.794 43.812 42.059 -0.070 0.000 1.273 13 L HN 0.811 nan 8.230 nan 0.000 0.405 14 R N 5.286 125.752 120.500 -0.058 0.000 2.538 14 R HA 0.402 4.741 4.340 -0.001 0.000 0.292 14 R C -0.529 175.813 176.300 0.069 0.000 1.008 14 R CA -0.788 55.273 56.100 -0.064 0.000 0.896 14 R CB 1.928 32.052 30.300 -0.293 0.000 1.187 14 R HN 0.531 nan 8.270 nan 0.000 0.440 15 L N 1.633 122.886 121.223 0.050 0.000 2.592 15 L HA 0.241 4.580 4.340 -0.001 0.000 0.227 15 L C 0.303 177.223 176.870 0.084 0.000 1.127 15 L CA 0.926 55.805 54.840 0.065 0.000 0.884 15 L CB -0.771 41.309 42.059 0.035 0.000 1.065 15 L HN 0.359 nan 8.230 nan 0.000 0.457 16 K N -0.659 119.811 120.400 0.116 0.000 2.318 16 K HA 0.497 4.816 4.320 -0.001 0.000 0.249 16 K C -0.288 176.438 176.600 0.210 0.000 0.942 16 K CA -0.630 55.729 56.287 0.120 0.000 0.808 16 K CB 1.979 34.533 32.500 0.090 0.000 1.189 16 K HN -0.159 nan 8.250 nan 0.000 0.428 17 I N 4.879 125.538 120.570 0.148 0.000 2.845 17 I HA -0.062 4.107 4.170 -0.001 0.000 0.296 17 I C -0.087 176.189 176.117 0.266 0.000 1.216 17 I CA 0.595 61.983 61.300 0.146 0.000 1.438 17 I CB -0.363 37.654 38.000 0.028 0.000 1.342 17 I HN 0.619 nan 8.210 nan 0.000 0.577 18 Y N 4.272 124.668 120.300 0.160 0.000 2.677 18 Y HA 0.648 5.197 4.550 -0.002 0.000 0.334 18 Y C -1.103 174.902 175.900 0.175 0.000 1.154 18 Y CA -1.515 56.675 58.100 0.151 0.000 1.070 18 Y CB 1.066 39.580 38.460 0.089 0.000 1.294 18 Y HN 0.262 nan 8.280 nan 0.000 0.475 19 K N 1.877 122.407 120.400 0.217 0.000 2.159 19 K HA 0.230 4.549 4.320 -0.001 0.000 0.266 19 K C -0.996 175.669 176.600 0.107 0.000 0.975 19 K CA -0.849 55.442 56.287 0.007 0.000 0.865 19 K CB 1.312 33.767 32.500 -0.075 0.000 1.087 19 K HN 0.841 nan 8.250 nan 0.000 0.446 20 D N 0.198 120.592 120.400 -0.010 0.000 2.425 20 D HA -0.056 4.583 4.640 -0.001 0.000 0.274 20 D C 1.121 177.437 176.300 0.028 0.000 1.242 20 D CA -0.225 53.831 54.000 0.094 0.000 1.060 20 D CB -0.102 40.742 40.800 0.074 0.000 1.112 20 D HN 0.554 nan 8.370 nan 0.000 0.561 21 T N -3.250 111.331 114.554 0.044 0.000 2.977 21 T HA -0.114 4.236 4.350 -0.001 0.000 0.271 21 T C 1.039 175.688 174.700 -0.085 0.000 1.105 21 T CA 0.893 62.993 62.100 -0.000 0.000 1.116 21 T CB -0.250 68.637 68.868 0.032 0.000 0.878 21 T HN 0.432 nan 8.240 nan 0.000 0.509 22 E N 0.739 120.831 120.200 -0.180 0.000 2.474 22 E HA 0.262 4.611 4.350 -0.001 0.000 0.195 22 E C 1.509 177.724 176.600 -0.640 0.000 1.039 22 E CA 0.464 56.625 56.400 -0.399 0.000 0.881 22 E CB 0.367 29.765 29.700 -0.504 0.000 0.970 22 E HN 0.720 nan 8.360 nan 0.000 0.486 23 G N 1.307 109.833 108.800 -0.457 0.000 2.141 23 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.231 23 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.231 23 G C -0.145 174.476 174.900 -0.465 0.000 0.984 23 G CA -0.151 44.701 45.100 -0.413 0.000 0.660 23 G HN 0.264 nan 8.290 nan 0.000 0.525 24 Y N -0.387 119.801 120.300 -0.186 0.000 2.310 24 Y HA 0.564 5.113 4.550 -0.001 0.000 0.326 24 Y C 0.975 176.733 175.900 -0.237 0.000 1.151 24 Y CA -1.342 56.624 58.100 -0.223 0.000 1.195 24 Y CB 0.753 39.140 38.460 -0.122 0.000 1.210 24 Y HN 0.173 nan 8.280 nan 0.000 0.483 25 Y N 2.102 122.442 120.300 0.067 0.000 2.650 25 Y HA 0.121 4.670 4.550 -0.002 0.000 0.331 25 Y C 0.493 176.301 175.900 -0.153 0.000 1.165 25 Y CA 0.285 58.349 58.100 -0.061 0.000 1.473 25 Y CB 0.367 38.813 38.460 -0.024 0.000 1.224 25 Y HN 0.563 nan 8.280 nan 0.000 0.533 26 T N 4.831 119.265 114.554 -0.199 0.000 2.883 26 T HA 0.700 5.049 4.350 -0.001 0.000 0.296 26 T C -1.206 173.211 174.700 -0.473 0.000 1.117 26 T CA -0.755 61.100 62.100 -0.409 0.000 1.006 26 T CB 2.202 70.627 68.868 -0.738 0.000 1.191 26 T HN 0.550 nan 8.240 nan 0.000 0.508 27 I N -0.625 119.878 120.570 -0.110 0.000 3.066 27 I HA 0.556 4.725 4.170 -0.001 0.000 0.307 27 I C 0.575 176.875 176.117 0.304 0.000 1.366 27 I CA 0.276 61.688 61.300 0.186 0.000 0.972 27 I CB 1.537 39.621 38.000 0.140 0.000 1.307 27 I HN 0.914 nan 8.210 nan 0.000 0.470 28 G N 4.354 113.323 108.800 0.282 0.000 2.591 28 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.298 28 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.298 28 G C -0.213 174.777 174.900 0.150 0.000 1.195 28 G CA 0.475 45.675 45.100 0.167 0.000 0.989 28 G HN 0.725 nan 8.290 nan 0.000 0.551 29 I N 2.546 123.147 120.570 0.051 0.000 2.317 29 I HA 0.507 4.676 4.170 -0.001 0.000 0.286 29 I C 1.352 177.564 176.117 0.160 0.000 1.119 29 I CA 1.056 62.304 61.300 -0.086 0.000 1.228 29 I CB 0.536 38.118 38.000 -0.697 0.000 1.476 29 I HN 1.817 nan 8.210 nan 0.000 0.514 30 G N 3.000 111.983 108.800 0.306 0.000 2.203 30 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.263 30 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.263 30 G C 0.292 175.339 174.900 0.245 0.000 1.012 30 G CA 0.115 45.430 45.100 0.358 0.000 0.749 30 G HN 0.723 nan 8.290 nan 0.000 0.512 31 H N 0.468 119.623 119.070 0.142 0.000 3.089 31 H HA 0.457 5.012 4.556 -0.002 0.000 0.262 31 H C 0.976 176.296 175.328 -0.014 0.000 1.160 31 H CA -0.816 55.264 56.048 0.054 0.000 1.482 31 H CB 0.237 30.050 29.762 0.085 0.000 1.511 31 H HN 0.238 nan 8.280 nan 0.000 0.483 32 L N 6.800 127.768 121.223 -0.425 0.000 2.513 32 L HA -0.040 4.299 4.340 -0.001 0.000 0.272 32 L C 0.045 176.708 176.870 -0.345 0.000 1.187 32 L CA 0.600 55.255 54.840 -0.308 0.000 0.895 32 L CB 0.203 42.106 42.059 -0.261 0.000 1.147 32 L HN 0.920 nan 8.230 nan 0.000 0.483 33 L N 4.033 125.185 121.223 -0.118 0.000 2.269 33 L HA 0.151 4.491 4.340 -0.001 0.000 0.200 33 L C 0.858 177.709 176.870 -0.032 0.000 1.069 33 L CA 0.496 55.318 54.840 -0.029 0.000 0.804 33 L CB 0.177 42.268 42.059 0.053 0.000 0.987 33 L HN 0.749 nan 8.230 nan 0.000 0.468 34 T N -1.849 112.700 114.554 -0.008 0.000 2.886 34 T HA 0.205 4.554 4.350 -0.001 0.000 0.330 34 T C -0.374 174.287 174.700 -0.065 0.000 1.488 34 T CA -0.625 61.460 62.100 -0.025 0.000 1.054 34 T CB 1.603 70.496 68.868 0.041 0.000 1.348 34 T HN -0.046 nan 8.240 nan 0.000 0.489 35 K N 1.102 121.387 120.400 -0.192 0.000 2.367 35 K HA 0.174 4.493 4.320 -0.001 0.000 0.194 35 K C 0.906 177.468 176.600 -0.063 0.000 1.027 35 K CA -0.043 56.008 56.287 -0.393 0.000 1.075 35 K CB 0.405 32.525 32.500 -0.633 0.000 0.845 35 K HN 0.540 nan 8.250 nan 0.000 0.529 36 S N 2.293 118.002 115.700 0.014 0.000 2.549 36 S HA 0.101 4.570 4.470 -0.001 0.000 0.283 36 S C -1.482 173.215 174.600 0.162 0.000 1.320 36 S CA -1.254 56.992 58.200 0.077 0.000 1.058 36 S CB 0.819 64.057 63.200 0.064 0.000 0.882 36 S HN -0.003 nan 8.310 nan 0.000 0.498 37 P HA 0.037 nan 4.420 nan 0.000 0.242 37 P C 0.228 177.691 177.300 0.272 0.000 1.197 37 P CA 0.226 63.414 63.100 0.147 0.000 0.765 37 P CB -0.078 31.672 31.700 0.083 0.000 0.936 38 S N 0.340 116.179 115.700 0.232 0.000 2.465 38 S HA 0.190 4.659 4.470 -0.001 0.000 0.279 38 S C 1.005 175.661 174.600 0.094 0.000 1.201 38 S CA -0.716 57.583 58.200 0.165 0.000 1.053 38 S CB 0.242 63.484 63.200 0.071 0.000 0.953 38 S HN -0.112 nan 8.310 nan 0.000 0.488 39 L N 5.816 127.017 121.223 -0.036 0.000 2.275 39 L HA 0.067 4.406 4.340 -0.001 0.000 0.215 39 L C 1.829 178.543 176.870 -0.259 0.000 1.119 39 L CA 1.652 56.237 54.840 -0.424 0.000 0.790 39 L CB -0.441 41.447 42.059 -0.285 0.000 0.919 39 L HN 0.738 nan 8.230 nan 0.000 0.443 40 N N -0.766 117.868 118.700 -0.111 0.000 2.376 40 N HA -0.027 4.712 4.740 -0.001 0.000 0.177 40 N C 1.761 177.233 175.510 -0.063 0.000 1.024 40 N CA 0.895 53.898 53.050 -0.078 0.000 0.893 40 N CB 0.119 38.582 38.487 -0.040 0.000 0.980 40 N HN 0.469 nan 8.380 nan 0.000 0.439 41 A N 1.632 124.427 122.820 -0.042 0.000 1.877 41 A HA -0.008 4.311 4.320 -0.001 0.000 0.216 41 A C 2.410 179.972 177.584 -0.037 0.000 1.186 41 A CA 1.701 53.728 52.037 -0.017 0.000 0.620 41 A CB -0.703 18.308 19.000 0.019 0.000 0.822 41 A HN 0.294 nan 8.150 nan 0.000 0.443 42 A N -0.092 122.677 122.820 -0.085 0.000 1.883 42 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 42 A C 2.106 179.629 177.584 -0.101 0.000 1.186 42 A CA 2.012 53.981 52.037 -0.112 0.000 0.624 42 A CB -0.498 18.309 19.000 -0.322 0.000 0.822 42 A HN 0.542 nan 8.150 nan 0.000 0.444 43 K N -0.499 119.824 120.400 -0.128 0.000 2.147 43 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 43 K C 2.420 178.994 176.600 -0.043 0.000 1.049 43 K CA 1.222 57.460 56.287 -0.082 0.000 0.936 43 K CB -0.173 32.278 32.500 -0.082 0.000 0.722 43 K HN 0.445 nan 8.250 nan 0.000 0.446 44 S N 0.797 116.474 115.700 -0.038 0.000 2.345 44 S HA -0.142 4.328 4.470 -0.001 0.000 0.220 44 S C 1.790 176.386 174.600 -0.007 0.000 1.031 44 S CA 1.118 59.306 58.200 -0.019 0.000 0.996 44 S CB -0.071 63.119 63.200 -0.016 0.000 0.882 44 S HN 0.190 nan 8.310 nan 0.000 0.445 45 E N 1.009 121.208 120.200 -0.003 0.000 2.085 45 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 45 E C 2.071 178.688 176.600 0.029 0.000 0.994 45 E CA 0.907 57.317 56.400 0.016 0.000 0.801 45 E CB -0.723 28.990 29.700 0.022 0.000 0.743 45 E HN 0.458 nan 8.360 nan 0.000 0.453 46 L N 1.884 123.119 121.223 0.019 0.000 1.989 46 L HA -0.198 4.142 4.340 -0.001 0.000 0.211 46 L C 1.587 178.462 176.870 0.009 0.000 1.071 46 L CA 2.052 56.905 54.840 0.022 0.000 0.749 46 L CB -0.650 41.413 42.059 0.008 0.000 0.890 46 L HN -0.067 nan 8.230 nan 0.000 0.431 47 D N -0.399 120.001 120.400 0.001 0.000 2.117 47 D HA -0.233 4.406 4.640 -0.001 0.000 0.197 47 D C 2.155 178.456 176.300 0.002 0.000 0.987 47 D CA 1.474 55.474 54.000 -0.001 0.000 0.829 47 D CB -0.126 40.672 40.800 -0.004 0.000 0.961 47 D HN 0.417 nan 8.370 nan 0.000 0.460 48 K N 0.589 120.993 120.400 0.006 0.000 2.057 48 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 48 K C 1.920 178.527 176.600 0.011 0.000 1.049 48 K CA 1.366 57.658 56.287 0.009 0.000 0.931 48 K CB -0.028 32.480 32.500 0.013 0.000 0.714 48 K HN 0.042 nan 8.250 nan 0.000 0.440 49 A N 0.645 123.474 122.820 0.016 0.000 1.968 49 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 49 A C 1.870 179.444 177.584 -0.016 0.000 1.169 49 A CA 0.953 52.994 52.037 0.007 0.000 0.638 49 A CB -0.182 18.824 19.000 0.011 0.000 0.812 49 A HN 0.292 nan 8.150 nan 0.000 0.446 50 I N -1.726 118.836 120.570 -0.014 0.000 3.265 50 I HA 0.143 4.312 4.170 -0.001 0.000 0.282 50 I C 1.725 177.838 176.117 -0.006 0.000 1.207 50 I CA 1.350 62.641 61.300 -0.015 0.000 1.449 50 I CB -1.164 36.829 38.000 -0.012 0.000 1.121 50 I HN 0.494 nan 8.210 nan 0.000 0.442 51 G N 2.937 111.735 108.800 -0.003 0.000 2.142 51 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.225 51 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.225 51 G C 0.353 175.252 174.900 -0.001 0.000 1.015 51 G CA 0.460 45.560 45.100 -0.001 0.000 0.716 51 G HN 0.602 nan 8.290 nan 0.000 0.508 52 R N -2.013 118.486 120.500 -0.001 0.000 2.728 52 R HA 0.468 4.807 4.340 -0.001 0.000 0.274 52 R C -1.209 175.089 176.300 -0.002 0.000 1.030 52 R CA -0.879 55.220 56.100 -0.001 0.000 0.876 52 R CB 0.093 30.393 30.300 -0.001 0.000 1.259 52 R HN 0.011 nan 8.270 nan 0.000 0.468 53 N N 0.186 118.885 118.700 -0.002 0.000 2.402 53 N HA 0.177 4.916 4.740 -0.001 0.000 0.259 53 N C -0.052 175.457 175.510 -0.003 0.000 1.167 53 N CA -0.236 52.812 53.050 -0.003 0.000 0.949 53 N CB 0.574 39.059 38.487 -0.003 0.000 1.212 53 N HN 0.498 nan 8.380 nan 0.000 0.493 54 C N 1.561 120.859 119.300 -0.004 0.000 2.512 54 C HA 0.183 4.642 4.460 -0.001 0.000 0.276 54 C C 1.122 176.110 174.990 -0.002 0.000 1.368 54 C CA -0.271 58.746 59.018 -0.001 0.000 1.755 54 C CB -1.407 26.333 27.740 0.000 0.000 2.008 54 C HN 0.965 nan 8.230 nan 0.000 0.511 55 N N 0.051 118.747 118.700 -0.008 0.000 2.758 55 N HA -0.135 4.604 4.740 -0.001 0.000 0.248 55 N C 0.701 176.207 175.510 -0.008 0.000 1.076 55 N CA 1.367 54.411 53.050 -0.009 0.000 0.696 55 N CB -1.414 37.071 38.487 -0.004 0.000 0.979 55 N HN 0.908 nan 8.380 nan 0.000 0.550 56 G N -2.392 106.400 108.800 -0.013 0.000 2.186 56 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.266 56 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.266 56 G C 0.040 174.949 174.900 0.015 0.000 0.982 56 G CA 0.765 45.859 45.100 -0.010 0.000 0.670 56 G HN 1.024 nan 8.290 nan 0.000 0.533 57 V N 1.220 121.143 119.914 0.015 0.000 2.789 57 V HA 0.805 4.925 4.120 -0.001 0.000 0.311 57 V C 0.396 176.503 176.094 0.022 0.000 1.073 57 V CA -0.412 61.903 62.300 0.025 0.000 0.921 57 V CB 2.023 33.858 31.823 0.021 0.000 1.009 57 V HN 0.700 nan 8.190 nan 0.000 0.426 58 I N 0.403 120.990 120.570 0.029 0.000 3.145 58 I HA 0.870 5.039 4.170 -0.001 0.000 0.313 58 I C 0.131 176.261 176.117 0.022 0.000 1.122 58 I CA -0.662 60.651 61.300 0.023 0.000 0.987 58 I CB 2.498 40.513 38.000 0.025 0.000 1.236 58 I HN 0.661 nan 8.210 nan 0.000 0.453 59 T N -1.156 113.408 114.554 0.017 0.000 2.902 59 T HA 0.294 4.643 4.350 -0.001 0.000 0.280 59 T C 0.742 175.453 174.700 0.018 0.000 0.992 59 T CA -0.555 61.553 62.100 0.015 0.000 1.015 59 T CB 1.726 70.600 68.868 0.010 0.000 1.044 59 T HN 0.883 nan 8.240 nan 0.000 0.520 60 K N 0.153 120.563 120.400 0.016 0.000 2.097 60 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 60 K C 1.242 177.857 176.600 0.025 0.000 1.049 60 K CA 1.733 58.031 56.287 0.018 0.000 0.933 60 K CB -0.375 32.132 32.500 0.011 0.000 0.717 60 K HN 0.640 nan 8.250 nan 0.000 0.442 61 D N 0.769 121.181 120.400 0.019 0.000 2.117 61 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 61 D C 1.697 178.014 176.300 0.028 0.000 0.982 61 D CA 1.171 55.183 54.000 0.020 0.000 0.828 61 D CB 0.055 40.862 40.800 0.011 0.000 0.967 61 D HN 0.343 nan 8.370 nan 0.000 0.464 62 E N 0.436 120.649 120.200 0.022 0.000 2.077 62 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 62 E C 2.116 178.734 176.600 0.030 0.000 0.989 62 E CA 1.002 57.413 56.400 0.018 0.000 0.800 62 E CB -0.112 29.593 29.700 0.009 0.000 0.746 62 E HN 0.218 nan 8.360 nan 0.000 0.452 63 A N 1.458 124.302 122.820 0.040 0.000 1.908 63 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 63 A C 1.933 179.586 177.584 0.114 0.000 1.181 63 A CA 1.606 53.677 52.037 0.057 0.000 0.627 63 A CB -0.424 18.603 19.000 0.044 0.000 0.818 63 A HN 0.166 nan 8.150 nan 0.000 0.445 64 E N -0.625 119.647 120.200 0.121 0.000 2.150 64 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 64 E C 2.033 178.754 176.600 0.202 0.000 0.985 64 E CA 1.401 57.922 56.400 0.202 0.000 0.814 64 E CB -0.069 29.705 29.700 0.125 0.000 0.752 64 E HN 0.684 nan 8.360 nan 0.000 0.466 65 K N 1.222 121.690 120.400 0.114 0.000 2.057 65 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 65 K C 1.880 178.548 176.600 0.113 0.000 1.049 65 K CA 1.126 57.464 56.287 0.085 0.000 0.931 65 K CB -0.214 32.309 32.500 0.039 0.000 0.714 65 K HN 0.056 nan 8.250 nan 0.000 0.440 66 L N 0.009 121.289 121.223 0.094 0.000 2.046 66 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 66 L C 2.432 179.471 176.870 0.283 0.000 1.077 66 L CA 1.519 56.392 54.840 0.055 0.000 0.747 66 L CB -0.498 41.477 42.059 -0.139 0.000 0.896 66 L HN 0.265 nan 8.230 nan 0.000 0.432 67 F N 0.933 120.978 119.950 0.158 0.000 2.095 67 F HA -0.319 4.207 4.527 -0.001 0.000 0.298 67 F C 2.522 178.512 175.800 0.318 0.000 1.104 67 F CA 1.227 59.389 58.000 0.270 0.000 1.232 67 F CB 0.011 39.154 39.000 0.239 0.000 0.987 67 F HN 0.217 nan 8.300 nan 0.000 0.475 68 N N 0.523 119.394 118.700 0.285 0.000 2.120 68 N HA -0.207 4.532 4.740 -0.001 0.000 0.188 68 N C 1.666 177.276 175.510 0.168 0.000 1.024 68 N CA 1.458 54.624 53.050 0.194 0.000 0.852 68 N CB -0.600 37.945 38.487 0.097 0.000 1.003 68 N HN 0.503 nan 8.380 nan 0.000 0.424 69 Q N 0.335 120.232 119.800 0.162 0.000 2.124 69 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 69 Q C 1.047 177.143 176.000 0.160 0.000 0.977 69 Q CA 1.161 57.042 55.803 0.131 0.000 0.850 69 Q CB 0.016 28.818 28.738 0.106 0.000 0.901 69 Q HN 0.335 nan 8.270 nan 0.000 0.429 70 D N -0.370 120.184 120.400 0.256 0.000 2.149 70 D HA -0.095 4.544 4.640 -0.001 0.000 0.201 70 D C 1.915 178.395 176.300 0.300 0.000 0.972 70 D CA 0.748 54.929 54.000 0.302 0.000 0.835 70 D CB -0.007 41.079 40.800 0.477 0.000 0.966 70 D HN 0.044 nan 8.370 nan 0.000 0.476 71 V N 1.015 121.056 119.914 0.211 0.000 2.358 71 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 71 V C 2.126 178.222 176.094 0.003 0.000 1.047 71 V CA 1.806 64.105 62.300 -0.002 0.000 1.035 71 V CB -0.431 31.109 31.823 -0.472 0.000 0.658 71 V HN 0.109 nan 8.190 nan 0.000 0.452 72 D N 0.549 120.972 120.400 0.039 0.000 2.104 72 D HA -0.199 4.440 4.640 -0.001 0.000 0.194 72 D C 2.095 178.409 176.300 0.023 0.000 0.994 72 D CA 1.772 55.792 54.000 0.034 0.000 0.830 72 D CB -0.179 40.655 40.800 0.056 0.000 0.959 72 D HN 0.364 nan 8.370 nan 0.000 0.452 73 A N 0.265 123.111 122.820 0.042 0.000 1.933 73 A HA 0.052 4.371 4.320 -0.001 0.000 0.218 73 A C 2.366 179.950 177.584 -0.000 0.000 1.175 73 A CA 2.101 54.150 52.037 0.020 0.000 0.628 73 A CB -1.036 17.980 19.000 0.027 0.000 0.814 73 A HN 0.361 nan 8.150 nan 0.000 0.444 74 A N -0.600 122.235 122.820 0.025 0.000 1.930 74 A HA 0.030 4.349 4.320 -0.001 0.000 0.217 74 A C 2.222 179.770 177.584 -0.061 0.000 1.175 74 A CA 1.704 53.747 52.037 0.010 0.000 0.627 74 A CB -0.821 18.247 19.000 0.112 0.000 0.815 74 A HN 0.354 nan 8.150 nan 0.000 0.443 75 V N -0.012 119.859 119.914 -0.072 0.000 2.307 75 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 75 V C 2.638 178.639 176.094 -0.155 0.000 1.045 75 V CA 2.248 64.458 62.300 -0.150 0.000 1.024 75 V CB -0.793 30.975 31.823 -0.092 0.000 0.651 75 V HN 0.529 nan 8.190 nan 0.000 0.449 76 R N 0.112 120.564 120.500 -0.080 0.000 2.091 76 R HA -0.122 4.217 4.340 -0.001 0.000 0.238 76 R C 2.453 178.710 176.300 -0.072 0.000 1.136 76 R CA 1.472 57.535 56.100 -0.062 0.000 0.959 76 R CB -0.867 29.417 30.300 -0.028 0.000 0.856 76 R HN 0.600 nan 8.270 nan 0.000 0.437 77 G N 0.938 109.696 108.800 -0.070 0.000 2.432 77 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.219 77 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.219 77 G C 1.422 176.270 174.900 -0.087 0.000 1.135 77 G CA 0.541 45.602 45.100 -0.064 0.000 0.767 77 G HN 0.188 nan 8.290 nan 0.000 0.550 78 I N 0.087 120.570 120.570 -0.145 0.000 2.286 78 I HA -0.023 4.146 4.170 -0.001 0.000 0.245 78 I C 2.569 178.591 176.117 -0.159 0.000 1.104 78 I CA 0.475 61.661 61.300 -0.189 0.000 1.397 78 I CB -0.070 37.691 38.000 -0.399 0.000 1.072 78 I HN 0.118 nan 8.210 nan 0.000 0.417 79 L N 0.032 121.158 121.223 -0.162 0.000 2.201 79 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 79 L C 2.561 179.408 176.870 -0.040 0.000 1.105 79 L CA 1.087 55.876 54.840 -0.084 0.000 0.775 79 L CB -0.468 41.554 42.059 -0.062 0.000 0.913 79 L HN 0.174 nan 8.230 nan 0.000 0.440 80 R N -0.291 120.183 120.500 -0.043 0.000 2.240 80 R HA 0.003 4.342 4.340 -0.001 0.000 0.203 80 R C 0.757 177.045 176.300 -0.019 0.000 1.011 80 R CA 0.001 56.086 56.100 -0.025 0.000 1.007 80 R CB 0.112 30.397 30.300 -0.025 0.000 0.911 80 R HN 0.255 nan 8.270 nan 0.000 0.468 81 N N 0.381 119.065 118.700 -0.026 0.000 2.414 81 N HA 0.047 4.786 4.740 -0.001 0.000 0.256 81 N C 0.364 175.872 175.510 -0.003 0.000 1.029 81 N CA 0.079 53.120 53.050 -0.016 0.000 0.948 81 N CB 1.728 40.202 38.487 -0.022 0.000 1.102 81 N HN 0.068 nan 8.380 nan 0.000 0.496 82 A N 4.383 127.204 122.820 0.001 0.000 2.024 82 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 82 A C 1.793 179.384 177.584 0.013 0.000 1.164 82 A CA 1.494 53.536 52.037 0.008 0.000 0.643 82 A CB 0.021 19.024 19.000 0.005 0.000 0.806 82 A HN 0.694 nan 8.150 nan 0.000 0.451 83 K N -0.528 119.879 120.400 0.012 0.000 2.211 83 K HA 0.269 4.588 4.320 -0.001 0.000 0.201 83 K C 1.599 178.215 176.600 0.025 0.000 1.052 83 K CA 0.582 56.880 56.287 0.017 0.000 0.973 83 K CB -0.161 32.349 32.500 0.017 0.000 0.766 83 K HN 0.457 nan 8.250 nan 0.000 0.466 84 L N 0.421 121.656 121.223 0.021 0.000 2.102 84 L HA 0.042 4.382 4.340 -0.001 0.000 0.202 84 L C 2.352 179.261 176.870 0.063 0.000 1.076 84 L CA 0.773 55.632 54.840 0.030 0.000 0.761 84 L CB -0.350 41.705 42.059 -0.005 0.000 0.921 84 L HN 0.030 nan 8.230 nan 0.000 0.444 85 K N 0.776 121.201 120.400 0.043 0.000 2.034 85 K HA -0.191 4.128 4.320 -0.001 0.000 0.214 85 K C -0.628 176.045 176.600 0.121 0.000 1.051 85 K CA 2.019 58.354 56.287 0.080 0.000 0.931 85 K CB -1.001 31.527 32.500 0.047 0.000 0.715 85 K HN 0.153 nan 8.250 nan 0.000 0.446 86 P HA -0.137 nan 4.420 nan 0.000 0.216 86 P C 1.377 178.729 177.300 0.087 0.000 1.150 86 P CA 1.143 64.286 63.100 0.071 0.000 0.837 86 P CB -0.015 31.711 31.700 0.043 0.000 0.786 87 V N -0.873 119.101 119.914 0.100 0.000 2.307 87 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 87 V C 2.595 178.786 176.094 0.161 0.000 1.045 87 V CA 1.648 64.014 62.300 0.110 0.000 1.024 87 V CB -1.589 30.291 31.823 0.096 0.000 0.651 87 V HN -0.021 nan 8.190 nan 0.000 0.449 88 Y N 1.332 121.664 120.300 0.053 0.000 2.165 88 Y HA -0.279 4.269 4.550 -0.003 0.000 0.286 88 Y C 2.345 178.275 175.900 0.051 0.000 1.155 88 Y CA 2.055 60.190 58.100 0.058 0.000 1.164 88 Y CB -0.131 38.353 38.460 0.040 0.000 0.978 88 Y HN 0.299 nan 8.280 nan 0.000 0.513 89 D N -0.875 119.607 120.400 0.136 0.000 2.219 89 D HA -0.138 4.501 4.640 -0.001 0.000 0.205 89 D C 2.315 178.614 176.300 -0.002 0.000 0.970 89 D CA 1.428 55.451 54.000 0.039 0.000 0.851 89 D CB -0.292 40.557 40.800 0.081 0.000 0.943 89 D HN 0.479 nan 8.370 nan 0.000 0.488 90 S N -0.610 115.107 115.700 0.029 0.000 2.527 90 S HA 0.033 4.502 4.470 -0.001 0.000 0.222 90 S C 0.956 175.586 174.600 0.050 0.000 0.985 90 S CA -0.153 58.069 58.200 0.037 0.000 0.921 90 S CB -0.150 63.080 63.200 0.050 0.000 0.772 90 S HN 0.073 nan 8.310 nan 0.000 0.529 91 L N 3.262 124.494 121.223 0.014 0.000 2.399 91 L HA 0.365 4.704 4.340 -0.001 0.000 0.266 91 L C 0.531 177.363 176.870 -0.064 0.000 1.114 91 L CA -0.911 53.943 54.840 0.023 0.000 0.804 91 L CB 0.520 42.586 42.059 0.013 0.000 1.146 91 L HN 0.358 nan 8.230 nan 0.000 0.451 92 D N 1.577 121.947 120.400 -0.050 0.000 2.371 92 D HA 0.052 4.691 4.640 -0.001 0.000 0.242 92 D C 0.819 177.028 176.300 -0.152 0.000 1.218 92 D CA -0.129 53.816 54.000 -0.092 0.000 0.945 92 D CB 1.369 42.108 40.800 -0.102 0.000 1.137 92 D HN 0.589 nan 8.370 nan 0.000 0.464 93 A N 0.922 123.664 122.820 -0.130 0.000 1.978 93 A HA -0.107 4.212 4.320 -0.001 0.000 0.220 93 A C 2.283 179.769 177.584 -0.163 0.000 1.170 93 A CA 1.271 53.234 52.037 -0.123 0.000 0.636 93 A CB -0.708 18.262 19.000 -0.051 0.000 0.810 93 A HN 0.447 nan 8.150 nan 0.000 0.448 94 V N -0.211 119.540 119.914 -0.272 0.000 2.283 94 V HA -0.212 3.907 4.120 -0.001 0.000 0.243 94 V C 2.541 178.311 176.094 -0.541 0.000 1.039 94 V CA 2.043 64.022 62.300 -0.535 0.000 1.016 94 V CB -0.759 30.622 31.823 -0.737 0.000 0.650 94 V HN 0.529 nan 8.190 nan 0.000 0.449 95 R N -0.453 119.791 120.500 -0.426 0.000 2.152 95 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 95 R C 2.262 178.418 176.300 -0.240 0.000 1.117 95 R CA 1.396 57.272 56.100 -0.374 0.000 0.981 95 R CB -0.379 29.780 30.300 -0.234 0.000 0.870 95 R HN 0.471 nan 8.270 nan 0.000 0.451 96 M N -0.410 119.073 119.600 -0.195 0.000 2.213 96 M HA -0.199 4.280 4.480 -0.001 0.000 0.263 96 M C 2.293 178.593 176.300 0.000 0.000 1.062 96 M CA 1.187 56.411 55.300 -0.126 0.000 1.105 96 M CB -0.310 32.086 32.600 -0.340 0.000 1.385 96 M HN 0.246 nan 8.290 nan 0.000 0.417 97 C N 0.236 119.467 119.300 -0.115 0.000 2.440 97 C HA -0.062 4.397 4.460 -0.001 0.000 0.278 97 C C 3.078 177.974 174.990 -0.156 0.000 1.295 97 C CA 1.010 59.982 59.018 -0.078 0.000 1.738 97 C CB -1.207 26.523 27.740 -0.018 0.000 1.987 97 C HN 0.642 nan 8.230 nan 0.000 0.492 98 A N -0.007 122.584 122.820 -0.382 0.000 1.933 98 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 98 A C 2.019 179.462 177.584 -0.236 0.000 1.175 98 A CA 1.540 53.232 52.037 -0.576 0.000 0.628 98 A CB -0.553 17.469 19.000 -1.630 0.000 0.814 98 A HN 0.512 nan 8.150 nan 0.000 0.444 99 L N -0.155 121.073 121.223 0.007 0.000 2.109 99 L HA -0.027 4.312 4.340 -0.001 0.000 0.207 99 L C 2.173 179.116 176.870 0.122 0.000 1.086 99 L CA 1.489 56.485 54.840 0.260 0.000 0.760 99 L CB -0.322 41.961 42.059 0.373 0.000 0.910 99 L HN 0.427 nan 8.230 nan 0.000 0.437 100 I N -0.371 120.257 120.570 0.097 0.000 2.226 100 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 100 I C 2.356 178.512 176.117 0.066 0.000 1.100 100 I CA 1.246 62.579 61.300 0.054 0.000 1.374 100 I CB -0.640 37.376 38.000 0.026 0.000 1.057 100 I HN 0.435 nan 8.210 nan 0.000 0.413 101 N N 1.530 120.255 118.700 0.041 0.000 2.036 101 N HA -0.214 4.525 4.740 -0.001 0.000 0.195 101 N C 1.972 177.568 175.510 0.144 0.000 1.037 101 N CA 1.880 54.980 53.050 0.084 0.000 0.855 101 N CB -0.128 38.405 38.487 0.076 0.000 1.033 101 N HN 0.280 nan 8.380 nan 0.000 0.423 102 M N -0.015 119.624 119.600 0.065 0.000 2.108 102 M HA -0.140 4.339 4.480 -0.001 0.000 0.261 102 M C 2.253 178.527 176.300 -0.043 0.000 1.066 102 M CA 1.152 56.404 55.300 -0.081 0.000 1.107 102 M CB -0.247 32.169 32.600 -0.306 0.000 1.356 102 M HN -0.047 nan 8.290 nan 0.000 0.406 103 V N -0.284 119.635 119.914 0.008 0.000 2.427 103 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 103 V C 2.091 178.228 176.094 0.072 0.000 1.051 103 V CA 1.651 63.956 62.300 0.009 0.000 1.048 103 V CB -0.730 31.090 31.823 -0.004 0.000 0.666 103 V HN 0.362 nan 8.190 nan 0.000 0.456 104 F N 0.499 120.445 119.950 -0.006 0.000 2.171 104 F HA -0.222 4.303 4.527 -0.002 0.000 0.300 104 F C 2.516 178.348 175.800 0.053 0.000 1.090 104 F CA 2.301 60.321 58.000 0.034 0.000 1.293 104 F CB -0.027 39.012 39.000 0.066 0.000 1.013 104 F HN 0.126 nan 8.300 nan 0.000 0.486 105 Q N -0.341 119.622 119.800 0.271 0.000 2.033 105 Q HA -0.101 4.238 4.340 -0.001 0.000 0.196 105 Q C 1.803 177.854 176.000 0.085 0.000 0.970 105 Q CA 1.500 57.427 55.803 0.206 0.000 0.828 105 Q CB 0.031 28.936 28.738 0.277 0.000 0.895 105 Q HN 0.452 nan 8.270 nan 0.000 0.440 106 M N -0.500 119.118 119.600 0.030 0.000 2.371 106 M HA 0.276 4.755 4.480 -0.001 0.000 0.246 106 M C 0.429 176.724 176.300 -0.009 0.000 1.103 106 M CA 0.395 55.702 55.300 0.012 0.000 1.010 106 M CB 1.547 34.134 32.600 -0.022 0.000 1.457 106 M HN 0.257 nan 8.290 nan 0.000 0.486 107 G N 1.516 110.296 108.800 -0.033 0.000 2.733 107 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.686 107 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.686 107 G C 0.090 174.972 174.900 -0.029 0.000 1.373 107 G CA -0.008 45.066 45.100 -0.043 0.000 0.838 107 G HN 0.493 nan 8.290 nan 0.000 0.588 108 E N -0.421 119.760 120.200 -0.032 0.000 2.058 108 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 108 E C 2.555 179.151 176.600 -0.007 0.000 0.997 108 E CA 2.274 58.659 56.400 -0.026 0.000 0.801 108 E CB -0.256 29.425 29.700 -0.032 0.000 0.746 108 E HN 0.649 nan 8.360 nan 0.000 0.450 109 T N -0.147 114.403 114.554 -0.005 0.000 2.684 109 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 109 T C 1.724 176.444 174.700 0.033 0.000 1.036 109 T CA 1.283 63.387 62.100 0.007 0.000 1.148 109 T CB -0.714 68.153 68.868 -0.003 0.000 0.863 109 T HN 0.435 nan 8.240 nan 0.000 0.436 110 G N 0.981 109.805 108.800 0.041 0.000 2.421 110 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.216 110 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.216 110 G C 1.702 176.718 174.900 0.193 0.000 1.171 110 G CA 0.935 46.092 45.100 0.094 0.000 0.775 110 G HN 0.455 nan 8.290 nan 0.000 0.543 111 V N 1.553 121.521 119.914 0.090 0.000 2.427 111 V HA -0.051 4.068 4.120 -0.001 0.000 0.248 111 V C 3.279 179.473 176.094 0.167 0.000 1.051 111 V CA 1.700 64.032 62.300 0.053 0.000 1.048 111 V CB -0.817 30.928 31.823 -0.131 0.000 0.666 111 V HN 0.450 nan 8.190 nan 0.000 0.456 112 A N 0.794 123.670 122.820 0.092 0.000 2.131 112 A HA -0.085 4.234 4.320 -0.001 0.000 0.220 112 A C 2.261 179.902 177.584 0.095 0.000 1.158 112 A CA 1.648 53.729 52.037 0.074 0.000 0.665 112 A CB -0.918 18.102 19.000 0.033 0.000 0.795 112 A HN 0.561 nan 8.150 nan 0.000 0.460 113 G N -1.966 106.907 108.800 0.121 0.000 2.650 113 G HA2 0.055 4.014 3.960 -0.001 0.000 0.214 113 G HA3 0.055 4.014 3.960 -0.001 0.000 0.214 113 G C 0.580 175.469 174.900 -0.019 0.000 1.136 113 G CA 0.045 45.162 45.100 0.030 0.000 0.789 113 G HN 0.460 nan 8.290 nan 0.000 0.536 114 F N 2.111 122.034 119.950 -0.045 0.000 2.913 114 F HA 0.165 4.690 4.527 -0.003 0.000 0.306 114 F C 2.097 177.870 175.800 -0.045 0.000 1.205 114 F CA -0.272 57.700 58.000 -0.047 0.000 1.359 114 F CB -0.241 38.712 39.000 -0.079 0.000 1.260 114 F HN -0.043 nan 8.300 nan 0.000 0.545 115 T N -0.464 114.133 114.554 0.071 0.000 2.620 115 T HA -0.300 4.049 4.350 -0.001 0.000 0.267 115 T C 1.945 176.662 174.700 0.028 0.000 1.044 115 T CA 1.953 64.075 62.100 0.037 0.000 1.161 115 T CB -0.146 68.724 68.868 0.005 0.000 0.862 115 T HN 0.387 nan 8.240 nan 0.000 0.438 116 N N 0.785 119.496 118.700 0.018 0.000 2.244 116 N HA 0.008 4.747 4.740 -0.001 0.000 0.183 116 N C 2.166 177.686 175.510 0.016 0.000 1.016 116 N CA 0.863 53.918 53.050 0.008 0.000 0.866 116 N CB -0.426 38.060 38.487 -0.002 0.000 0.980 116 N HN 0.300 nan 8.380 nan 0.000 0.430 117 S N 1.326 117.060 115.700 0.058 0.000 2.383 117 S HA 0.088 4.557 4.470 -0.001 0.000 0.227 117 S C 2.154 176.738 174.600 -0.027 0.000 1.026 117 S CA 0.429 58.651 58.200 0.037 0.000 0.981 117 S CB -0.139 63.133 63.200 0.121 0.000 0.818 117 S HN 0.222 nan 8.310 nan 0.000 0.472 118 L N 0.908 122.131 121.223 0.001 0.000 2.017 118 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 118 L C 2.688 179.542 176.870 -0.026 0.000 1.073 118 L CA 1.369 56.196 54.840 -0.021 0.000 0.745 118 L CB -0.443 41.626 42.059 0.016 0.000 0.894 118 L HN 0.225 nan 8.230 nan 0.000 0.432 119 R N -0.596 119.891 120.500 -0.021 0.000 2.081 119 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 119 R C 2.315 178.577 176.300 -0.063 0.000 1.131 119 R CA 1.393 57.472 56.100 -0.034 0.000 0.960 119 R CB -0.282 30.001 30.300 -0.028 0.000 0.856 119 R HN 0.304 nan 8.270 nan 0.000 0.436 120 M N 0.229 119.789 119.600 -0.067 0.000 2.175 120 M HA -0.146 4.333 4.480 -0.001 0.000 0.264 120 M C 2.024 178.231 176.300 -0.155 0.000 1.063 120 M CA 1.533 56.771 55.300 -0.104 0.000 1.119 120 M CB -0.113 32.443 32.600 -0.074 0.000 1.377 120 M HN 0.129 nan 8.290 nan 0.000 0.415 121 L N -0.682 120.478 121.223 -0.105 0.000 2.093 121 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 121 L C 2.537 179.344 176.870 -0.105 0.000 1.085 121 L CA 1.293 56.100 54.840 -0.055 0.000 0.755 121 L CB -0.654 41.406 42.059 0.001 0.000 0.904 121 L HN 0.364 nan 8.230 nan 0.000 0.435 122 Q N -0.057 119.701 119.800 -0.071 0.000 2.096 122 Q HA -0.252 4.087 4.340 -0.001 0.000 0.204 122 Q C 2.077 178.000 176.000 -0.128 0.000 0.982 122 Q CA 1.571 57.340 55.803 -0.057 0.000 0.850 122 Q CB 0.072 28.790 28.738 -0.033 0.000 0.901 122 Q HN 0.528 nan 8.270 nan 0.000 0.422 123 Q N -0.164 119.527 119.800 -0.182 0.000 2.482 123 Q HA -0.017 4.322 4.340 -0.001 0.000 0.209 123 Q C -0.439 175.335 176.000 -0.376 0.000 0.961 123 Q CA 0.315 55.989 55.803 -0.215 0.000 0.945 123 Q CB 0.371 29.003 28.738 -0.177 0.000 1.012 123 Q HN 0.214 nan 8.270 nan 0.000 0.515 124 K N 0.339 120.355 120.400 -0.640 0.000 3.117 124 K HA -0.191 4.128 4.320 -0.001 0.000 0.269 124 K C -0.739 175.057 176.600 -1.339 0.000 1.098 124 K CA 0.517 55.962 56.287 -1.404 0.000 0.785 124 K CB -1.425 30.554 32.500 -0.869 0.000 1.242 124 K HN 0.243 nan 8.250 nan 0.000 0.491 125 R N 0.331 120.360 120.500 -0.785 0.000 3.171 125 R HA 0.117 4.456 4.340 -0.001 0.000 0.241 125 R C 0.743 176.892 176.300 -0.251 0.000 1.421 125 R CA -0.368 55.475 56.100 -0.427 0.000 1.444 125 R CB -0.176 29.987 30.300 -0.227 0.000 1.247 125 R HN 0.285 nan 8.270 nan 0.000 0.636 126 W N 0.895 122.198 121.300 0.005 0.000 2.317 126 W HA -0.214 4.446 4.660 0.000 0.000 0.318 126 W C 1.255 177.786 176.519 0.020 0.000 1.227 126 W CA 0.551 57.908 57.345 0.020 0.000 1.269 126 W CB -0.079 29.401 29.460 0.033 0.000 1.155 126 W HN 0.386 nan 8.180 nan 0.000 0.484 127 D N 0.181 120.720 120.400 0.232 0.000 2.117 127 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 127 D C 1.769 178.120 176.300 0.085 0.000 0.987 127 D CA 1.601 55.683 54.000 0.137 0.000 0.829 127 D CB -0.533 40.323 40.800 0.093 0.000 0.961 127 D HN 0.288 nan 8.370 nan 0.000 0.460 128 E N 0.319 120.548 120.200 0.048 0.000 2.072 128 E HA -0.087 4.262 4.350 -0.001 0.000 0.191 128 E C 2.086 178.702 176.600 0.026 0.000 0.985 128 E CA 1.030 57.440 56.400 0.017 0.000 0.801 128 E CB -0.069 29.620 29.700 -0.018 0.000 0.750 128 E HN 0.223 nan 8.360 nan 0.000 0.452 129 A N 1.360 124.204 122.820 0.041 0.000 1.933 129 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 129 A C 2.379 180.002 177.584 0.065 0.000 1.175 129 A CA 1.614 53.672 52.037 0.035 0.000 0.628 129 A CB -0.678 18.342 19.000 0.034 0.000 0.814 129 A HN 0.296 nan 8.150 nan 0.000 0.444 130 A N -0.600 122.283 122.820 0.105 0.000 1.908 130 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 130 A C 2.245 179.859 177.584 0.051 0.000 1.181 130 A CA 1.858 53.962 52.037 0.111 0.000 0.627 130 A CB -0.951 18.125 19.000 0.127 0.000 0.818 130 A HN 0.385 nan 8.150 nan 0.000 0.445 131 V N 1.007 120.938 119.914 0.027 0.000 2.358 131 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 131 V C 2.497 178.584 176.094 -0.012 0.000 1.047 131 V CA 2.127 64.418 62.300 -0.015 0.000 1.035 131 V CB -0.863 30.956 31.823 -0.007 0.000 0.658 131 V HN 0.744 nan 8.190 nan 0.000 0.452 132 N N 0.125 118.839 118.700 0.023 0.000 2.142 132 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 132 N C 1.911 177.486 175.510 0.108 0.000 1.023 132 N CA 1.334 54.411 53.050 0.044 0.000 0.852 132 N CB -0.063 38.451 38.487 0.045 0.000 0.998 132 N HN 0.411 nan 8.380 nan 0.000 0.424 133 L N 0.909 122.223 121.223 0.151 0.000 2.187 133 L HA -0.127 4.212 4.340 -0.001 0.000 0.213 133 L C 2.506 179.567 176.870 0.319 0.000 1.100 133 L CA 1.116 56.149 54.840 0.321 0.000 0.765 133 L CB -0.325 41.930 42.059 0.328 0.000 0.904 133 L HN 0.192 nan 8.230 nan 0.000 0.437 134 A N -0.534 122.296 122.820 0.017 0.000 2.067 134 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 134 A C 1.371 178.827 177.584 -0.213 0.000 1.158 134 A CA 0.833 52.640 52.037 -0.383 0.000 0.661 134 A CB -0.225 18.374 19.000 -0.668 0.000 0.801 134 A HN 0.270 nan 8.150 nan 0.000 0.452 135 K N 1.797 122.181 120.400 -0.026 0.000 2.502 135 K HA 0.219 4.539 4.320 -0.001 0.000 0.244 135 K C -0.563 176.092 176.600 0.091 0.000 1.249 135 K CA 0.273 56.573 56.287 0.021 0.000 1.193 135 K CB -0.263 32.239 32.500 0.003 0.000 1.674 135 K HN 0.526 nan 8.250 nan 0.000 0.302 136 S N -1.112 114.698 115.700 0.182 0.000 2.596 136 S HA 0.291 4.760 4.470 -0.001 0.000 0.270 136 S C 0.591 175.353 174.600 0.270 0.000 1.155 136 S CA -1.149 57.189 58.200 0.230 0.000 0.827 136 S CB 2.149 65.619 63.200 0.451 0.000 1.130 136 S HN 0.457 nan 8.310 nan 0.000 0.467 137 R N -0.254 120.381 120.500 0.225 0.000 2.081 137 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 137 R C 1.877 178.360 176.300 0.305 0.000 1.131 137 R CA 1.921 58.148 56.100 0.211 0.000 0.960 137 R CB -0.523 29.873 30.300 0.160 0.000 0.856 137 R HN 0.800 nan 8.270 nan 0.000 0.436 138 W N 0.836 122.261 121.300 0.207 0.000 2.302 138 W HA -0.334 4.326 4.660 -0.000 0.000 0.320 138 W C 1.921 178.569 176.519 0.216 0.000 1.241 138 W CA 2.122 59.605 57.345 0.229 0.000 1.264 138 W CB -1.035 28.626 29.460 0.335 0.000 1.154 138 W HN 0.214 nan 8.180 nan 0.000 0.483 139 Y N 1.623 121.938 120.300 0.025 0.000 2.181 139 Y HA -0.250 4.299 4.550 -0.001 0.000 0.288 139 Y C 2.165 177.990 175.900 -0.124 0.000 1.146 139 Y CA 2.755 60.704 58.100 -0.252 0.000 1.164 139 Y CB -1.029 37.383 38.460 -0.080 0.000 0.982 139 Y HN 0.054 nan 8.280 nan 0.000 0.515 140 N N -0.659 118.106 118.700 0.108 0.000 2.244 140 N HA -0.166 4.573 4.740 -0.001 0.000 0.183 140 N C 1.627 177.101 175.510 -0.060 0.000 1.016 140 N CA 1.323 54.378 53.050 0.009 0.000 0.866 140 N CB -0.049 38.501 38.487 0.106 0.000 0.980 140 N HN 0.381 nan 8.380 nan 0.000 0.430 141 Q N -0.542 119.247 119.800 -0.019 0.000 2.204 141 Q HA 0.072 4.411 4.340 -0.001 0.000 0.198 141 Q C 0.487 176.444 176.000 -0.071 0.000 0.946 141 Q CA 1.032 56.825 55.803 -0.017 0.000 0.859 141 Q CB 0.138 28.909 28.738 0.053 0.000 0.946 141 Q HN 0.419 nan 8.270 nan 0.000 0.474 142 T N -1.502 112.973 114.554 -0.132 0.000 3.466 142 T HA 0.283 4.632 4.350 -0.001 0.000 0.297 142 T C -2.252 172.244 174.700 -0.340 0.000 1.640 142 T CA -1.602 60.399 62.100 -0.165 0.000 1.631 142 T CB 1.271 70.106 68.868 -0.053 0.000 0.928 142 T HN -0.107 nan 8.240 nan 0.000 0.688 143 P HA -0.145 nan 4.420 nan 0.000 0.215 143 P C 1.126 178.172 177.300 -0.423 0.000 1.153 143 P CA 1.238 63.971 63.100 -0.611 0.000 0.853 143 P CB 0.105 31.443 31.700 -0.604 0.000 0.788 144 N N -0.700 117.842 118.700 -0.263 0.000 2.142 144 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 144 N C 2.197 177.608 175.510 -0.164 0.000 1.023 144 N CA 0.492 53.432 53.050 -0.184 0.000 0.852 144 N CB -0.270 38.139 38.487 -0.130 0.000 0.998 144 N HN 0.048 nan 8.380 nan 0.000 0.424 145 R N 1.034 121.447 120.500 -0.143 0.000 2.073 145 R HA 0.013 4.352 4.340 -0.001 0.000 0.229 145 R C 2.117 178.353 176.300 -0.107 0.000 1.120 145 R CA 1.125 57.189 56.100 -0.059 0.000 0.967 145 R CB -0.199 30.125 30.300 0.040 0.000 0.862 145 R HN 0.170 nan 8.270 nan 0.000 0.436 146 A N 1.343 123.933 122.820 -0.383 0.000 1.908 146 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 146 A C 2.042 179.486 177.584 -0.233 0.000 1.181 146 A CA 1.672 53.276 52.037 -0.722 0.000 0.627 146 A CB -0.306 17.935 19.000 -1.266 0.000 0.818 146 A HN 0.295 nan 8.150 nan 0.000 0.445 147 K N -0.627 119.694 120.400 -0.133 0.000 2.057 147 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 147 K C 2.337 178.937 176.600 0.000 0.000 1.049 147 K CA 1.465 57.754 56.287 0.003 0.000 0.931 147 K CB -0.165 32.321 32.500 -0.024 0.000 0.714 147 K HN 0.409 nan 8.250 nan 0.000 0.440 148 R N 0.183 120.645 120.500 -0.062 0.000 2.073 148 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 148 R C 2.264 178.623 176.300 0.097 0.000 1.134 148 R CA 1.443 57.474 56.100 -0.115 0.000 0.952 148 R CB -0.488 29.571 30.300 -0.402 0.000 0.850 148 R HN 0.028 nan 8.270 nan 0.000 0.433 149 V N 1.371 121.405 119.914 0.200 0.000 2.295 149 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 149 V C 2.272 178.529 176.094 0.272 0.000 1.049 149 V CA 1.681 64.146 62.300 0.275 0.000 1.024 149 V CB -0.374 31.736 31.823 0.478 0.000 0.648 149 V HN 0.262 nan 8.190 nan 0.000 0.447 150 I N -0.096 120.682 120.570 0.348 0.000 2.286 150 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 150 I C 2.523 178.781 176.117 0.236 0.000 1.115 150 I CA 1.741 63.272 61.300 0.385 0.000 1.392 150 I CB -0.523 37.641 38.000 0.274 0.000 1.065 150 I HN 0.289 nan 8.210 nan 0.000 0.418 151 T N -0.121 114.511 114.554 0.130 0.000 2.833 151 T HA -0.148 4.202 4.350 -0.001 0.000 0.269 151 T C 1.889 176.597 174.700 0.013 0.000 1.054 151 T CA 1.883 64.022 62.100 0.065 0.000 1.135 151 T CB -0.217 68.669 68.868 0.031 0.000 0.869 151 T HN 0.385 nan 8.240 nan 0.000 0.466 152 T N 1.338 115.887 114.554 -0.010 0.000 2.737 152 T HA 0.018 4.367 4.350 -0.001 0.000 0.265 152 T C 1.584 176.127 174.700 -0.261 0.000 1.038 152 T CA 0.982 62.976 62.100 -0.178 0.000 1.144 152 T CB -0.516 68.225 68.868 -0.211 0.000 0.866 152 T HN 0.379 nan 8.240 nan 0.000 0.434 153 F N 1.066 120.951 119.950 -0.107 0.000 2.171 153 F HA -0.035 4.492 4.527 -0.001 0.000 0.300 153 F C 2.801 178.448 175.800 -0.255 0.000 1.090 153 F CA 0.886 58.791 58.000 -0.157 0.000 1.293 153 F CB -0.098 38.922 39.000 0.032 0.000 1.013 153 F HN -0.042 nan 8.300 nan 0.000 0.486 154 R N 0.052 120.606 120.500 0.090 0.000 2.092 154 R HA -0.138 4.201 4.340 -0.001 0.000 0.231 154 R C 2.090 178.302 176.300 -0.147 0.000 1.119 154 R CA 1.934 58.062 56.100 0.047 0.000 0.970 154 R CB -0.321 30.041 30.300 0.102 0.000 0.864 154 R HN 0.371 nan 8.270 nan 0.000 0.440 155 T N -4.940 109.498 114.554 -0.193 0.000 2.990 155 T HA 0.193 4.542 4.350 -0.001 0.000 0.249 155 T C 1.241 175.746 174.700 -0.325 0.000 1.039 155 T CA 0.545 62.515 62.100 -0.217 0.000 1.036 155 T CB 0.800 69.597 68.868 -0.118 0.000 0.994 155 T HN 0.340 nan 8.240 nan 0.000 0.489 156 G N 1.840 110.386 108.800 -0.424 0.000 2.153 156 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.252 156 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.252 156 G C 0.244 174.903 174.900 -0.401 0.000 0.994 156 G CA 0.875 45.700 45.100 -0.459 0.000 0.698 156 G HN 1.279 nan 8.290 nan 0.000 0.521 157 T N -4.617 109.728 114.554 -0.348 0.000 2.910 157 T HA 0.590 4.939 4.350 -0.001 0.000 0.287 157 T C 0.412 174.936 174.700 -0.294 0.000 1.050 157 T CA -0.474 61.462 62.100 -0.272 0.000 1.011 157 T CB 1.403 70.214 68.868 -0.095 0.000 1.195 157 T HN 0.286 nan 8.240 nan 0.000 0.540 158 W N 0.263 121.560 121.300 -0.006 0.000 3.330 158 W HA 0.242 4.901 4.660 -0.001 0.000 0.348 158 W C 0.967 177.541 176.519 0.092 0.000 1.205 158 W CA -0.545 56.829 57.345 0.049 0.000 1.841 158 W CB 0.011 29.485 29.460 0.022 0.000 1.084 158 W HN 0.745 nan 8.180 nan 0.000 0.665 159 D N 1.075 121.599 120.400 0.207 0.000 2.170 159 D HA -0.271 4.369 4.640 -0.001 0.000 0.193 159 D C 2.198 178.571 176.300 0.121 0.000 1.004 159 D CA 2.055 56.137 54.000 0.136 0.000 0.860 159 D CB -0.678 40.159 40.800 0.062 0.000 0.931 159 D HN 0.197 nan 8.370 nan 0.000 0.448 160 A N -0.873 122.016 122.820 0.114 0.000 2.172 160 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 160 A C 1.276 178.761 177.584 -0.165 0.000 1.154 160 A CA 0.714 52.730 52.037 -0.035 0.000 0.701 160 A CB -0.509 18.434 19.000 -0.094 0.000 0.789 160 A HN 0.306 nan 8.150 nan 0.000 0.465 161 Y N -1.099 119.277 120.300 0.126 0.000 2.467 161 Y HA 0.266 4.815 4.550 -0.002 0.000 0.250 161 Y C 0.418 176.349 175.900 0.051 0.000 1.155 161 Y CA -0.302 57.857 58.100 0.099 0.000 1.249 161 Y CB 0.495 39.044 38.460 0.149 0.000 1.146 161 Y HN -0.077 nan 8.280 nan 0.000 0.524 162 K N 1.127 121.622 120.400 0.158 0.000 2.249 162 K HA 0.140 4.459 4.320 -0.001 0.000 0.280 162 K C 0.344 176.969 176.600 0.043 0.000 1.033 162 K CA 0.023 56.365 56.287 0.092 0.000 0.946 162 K CB -0.027 32.526 32.500 0.088 0.000 1.005 162 K HN 0.274 nan 8.250 nan 0.000 0.469 163 N N 0.855 119.573 118.700 0.030 0.000 2.937 163 N HA -0.189 4.550 4.740 -0.001 0.000 0.248 163 N C -0.911 174.602 175.510 0.005 0.000 1.069 163 N CA 0.171 53.228 53.050 0.012 0.000 0.822 163 N CB -0.677 37.814 38.487 0.006 0.000 1.122 163 N HN 0.312 nan 8.380 nan 0.000 0.554 164 L N 0.000 121.233 121.223 0.017 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.848 54.840 0.014 0.000 0.813 164 L CB 0.000 42.072 42.059 0.021 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502