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 1j6w_1_A DATA FIRST_RESID 3 DATA SEQUENCE LLDSFKVDHT KXNAPAVRIA KTXLTPKGDN ITVFDLRFCI PNKEILSPKG DATA SEQUENCE IHTLEHLFAG FXRDHLNGDS IEIIDISPXG CRTGFYXSLI GTPNEQKVSE DATA SEQUENCE AWLASXQDVL GVQDQASIPE LNIYQCGSYT EHSLEDAHEI AKNVIARGIG DATA SEQUENCE VNKNEDLSLD N 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.847 176.870 -0.039 0.000 1.165 3 L CA 0.000 54.884 54.840 0.074 0.000 0.813 3 L CB 0.000 42.087 42.059 0.046 0.000 0.961 4 L N 2.570 123.666 121.223 -0.211 0.000 2.514 4 L HA -0.025 4.316 4.340 0.002 0.000 0.280 4 L C 0.898 177.542 176.870 -0.377 0.000 1.223 4 L CA 0.002 54.557 54.840 -0.475 0.000 0.864 4 L CB 0.259 41.723 42.059 -0.990 0.000 1.118 4 L HN 0.322 nan 8.230 nan 0.000 0.494 5 D N 0.668 120.926 120.400 -0.238 0.000 2.133 5 D HA -0.158 4.483 4.640 0.002 0.000 0.195 5 D C 2.062 178.329 176.300 -0.055 0.000 0.997 5 D CA 1.648 55.582 54.000 -0.110 0.000 0.840 5 D CB 0.030 40.778 40.800 -0.086 0.000 0.947 5 D HN 0.592 nan 8.370 nan 0.000 0.452 6 S N -0.004 115.626 115.700 -0.115 0.000 2.402 6 S HA -0.141 4.330 4.470 0.002 0.000 0.233 6 S C 1.810 176.619 174.600 0.349 0.000 1.030 6 S CA 0.642 58.905 58.200 0.106 0.000 1.003 6 S CB -0.504 62.765 63.200 0.115 0.000 0.813 6 S HN 0.401 nan 8.310 nan 0.000 0.477 7 F N 1.180 121.209 119.950 0.131 0.000 2.748 7 F HA 0.129 4.657 4.527 0.001 0.000 0.299 7 F C 1.786 177.647 175.800 0.101 0.000 1.154 7 F CA 0.106 58.174 58.000 0.114 0.000 1.446 7 F CB -0.111 38.925 39.000 0.060 0.000 1.112 7 F HN 0.130 nan 8.300 nan 0.000 0.584 8 K N 0.455 120.999 120.400 0.240 0.000 2.387 8 K HA 0.162 4.483 4.320 0.002 0.000 0.198 8 K C -0.126 176.546 176.600 0.119 0.000 1.022 8 K CA 0.028 56.404 56.287 0.150 0.000 1.128 8 K CB 1.115 33.669 32.500 0.091 0.000 0.853 8 K HN 0.033 nan 8.250 nan 0.000 0.523 9 V N 1.092 121.093 119.914 0.145 0.000 2.604 9 V HA 0.225 4.346 4.120 0.002 0.000 0.305 9 V C -1.519 174.641 176.094 0.110 0.000 1.043 9 V CA -0.970 61.373 62.300 0.073 0.000 0.888 9 V CB 1.823 33.642 31.823 -0.007 0.000 0.995 9 V HN 0.049 nan 8.190 nan 0.000 0.429 10 D N 4.005 124.451 120.400 0.076 0.000 2.344 10 D HA 0.202 4.843 4.640 0.002 0.000 0.253 10 D C 0.871 177.225 176.300 0.090 0.000 1.255 10 D CA 0.314 54.384 54.000 0.118 0.000 0.894 10 D CB 0.790 41.636 40.800 0.077 0.000 1.067 10 D HN 0.702 nan 8.370 nan 0.000 0.492 11 H N 1.005 120.111 119.070 0.061 0.000 2.489 11 H HA -0.078 4.479 4.556 0.002 0.000 0.293 11 H C 2.028 177.384 175.328 0.047 0.000 1.066 11 H CA 1.758 57.842 56.048 0.060 0.000 1.305 11 H CB 0.050 29.850 29.762 0.063 0.000 1.386 11 H HN 0.467 nan 8.280 nan 0.000 0.551 12 T N -2.042 112.600 114.554 0.147 0.000 3.072 12 T HA 0.013 4.364 4.350 0.002 0.000 0.266 12 T C 0.887 175.624 174.700 0.062 0.000 1.127 12 T CA 0.307 62.461 62.100 0.090 0.000 1.107 12 T CB 0.267 69.175 68.868 0.067 0.000 0.910 12 T HN 0.134 nan 8.240 nan 0.000 0.513 16 A N 0.732 123.569 122.820 0.029 0.000 2.566 16 A HA 0.731 5.052 4.320 0.002 0.000 0.297 16 A C -3.029 174.549 177.584 -0.010 0.000 1.059 16 A CA -0.967 51.094 52.037 0.040 0.000 0.691 16 A CB 1.459 20.514 19.000 0.092 0.000 1.282 16 A HN 0.325 nan 8.150 nan 0.000 0.401 17 P HA 0.572 nan 4.420 nan 0.000 0.275 17 P C -0.323 176.887 177.300 -0.149 0.000 1.227 17 P CA 0.218 63.240 63.100 -0.130 0.000 0.781 17 P CB 1.385 32.845 31.700 -0.399 0.000 0.906 18 A N 1.968 124.797 122.820 0.015 0.000 2.608 18 A HA 0.572 4.893 4.320 0.002 0.000 0.292 18 A C -1.408 176.359 177.584 0.305 0.000 1.066 18 A CA -0.504 51.573 52.037 0.068 0.000 0.676 18 A CB 0.935 19.968 19.000 0.054 0.000 1.277 18 A HN 0.267 nan 8.150 nan 0.000 0.413 19 V N 1.179 121.254 119.914 0.268 0.000 2.547 19 V HA 0.775 4.896 4.120 0.002 0.000 0.299 19 V C 0.275 176.515 176.094 0.243 0.000 1.040 19 V CA -0.471 62.029 62.300 0.334 0.000 0.913 19 V CB 1.599 33.613 31.823 0.319 0.000 0.992 19 V HN 0.927 nan 8.190 nan 0.000 0.449 20 R N 3.672 124.324 120.500 0.255 0.000 2.621 20 R HA 0.582 4.923 4.340 0.002 0.000 0.284 20 R C -1.443 174.956 176.300 0.166 0.000 0.998 20 R CA -0.760 55.443 56.100 0.171 0.000 0.895 20 R CB 1.691 32.051 30.300 0.100 0.000 1.195 20 R HN 0.700 nan 8.270 nan 0.000 0.450 21 I N 4.667 125.275 120.570 0.062 0.000 2.308 21 I HA 0.130 4.301 4.170 0.002 0.000 0.293 21 I C 1.179 177.245 176.117 -0.085 0.000 1.078 21 I CA -0.027 61.185 61.300 -0.148 0.000 1.292 21 I CB 1.626 39.523 38.000 -0.172 0.000 1.423 21 I HN 0.849 nan 8.210 nan 0.000 0.493 22 A N 7.395 130.177 122.820 -0.062 0.000 1.897 22 A HA -0.016 4.305 4.320 0.002 0.000 0.215 22 A C 0.789 178.352 177.584 -0.035 0.000 1.181 22 A CA 1.147 53.199 52.037 0.025 0.000 0.620 22 A CB 0.089 19.201 19.000 0.188 0.000 0.821 22 A HN 0.784 nan 8.150 nan 0.000 0.443 23 K N -2.128 118.212 120.400 -0.100 0.000 2.625 23 K HA 0.479 4.800 4.320 0.002 0.000 0.284 23 K C -0.933 175.589 176.600 -0.131 0.000 0.984 23 K CA -0.179 56.050 56.287 -0.096 0.000 0.865 23 K CB 0.814 33.270 32.500 -0.074 0.000 1.468 23 K HN 0.169 nan 8.250 nan 0.000 0.407 27 T N -1.542 113.008 114.554 -0.007 0.000 2.754 27 T HA 0.345 4.696 4.350 0.002 0.000 0.286 27 T C -1.889 172.808 174.700 -0.006 0.000 0.997 27 T CA -1.298 60.798 62.100 -0.007 0.000 0.982 27 T CB 0.922 69.787 68.868 -0.004 0.000 1.027 27 T HN 0.356 nan 8.240 nan 0.000 0.529 28 P HA -0.061 nan 4.420 nan 0.000 0.216 28 P C 1.231 178.528 177.300 -0.004 0.000 1.153 28 P CA 1.304 64.401 63.100 -0.005 0.000 0.858 28 P CB 0.024 31.721 31.700 -0.005 0.000 0.789 29 K N -2.264 118.135 120.400 -0.003 0.000 2.439 29 K HA 0.146 4.467 4.320 0.002 0.000 0.197 29 K C 1.114 177.714 176.600 -0.001 0.000 1.041 29 K CA 0.816 57.102 56.287 -0.001 0.000 0.970 29 K CB -0.300 32.200 32.500 -0.001 0.000 0.773 29 K HN 0.201 nan 8.250 nan 0.000 0.479 30 G N 1.642 110.441 108.800 -0.001 0.000 2.135 30 G HA2 -0.155 3.806 3.960 0.002 0.000 0.183 30 G HA3 -0.155 3.806 3.960 0.002 0.000 0.183 30 G C -0.643 174.258 174.900 0.001 0.000 1.004 30 G CA -0.443 44.657 45.100 -0.001 0.000 0.677 30 G HN 0.173 nan 8.290 nan 0.000 0.512 31 D N 0.650 121.051 120.400 0.001 0.000 2.312 31 D HA 0.360 5.001 4.640 0.002 0.000 0.248 31 D C 0.317 176.619 176.300 0.004 0.000 1.086 31 D CA -0.244 53.759 54.000 0.004 0.000 0.948 31 D CB 0.564 41.367 40.800 0.005 0.000 1.162 31 D HN 0.187 nan 8.370 nan 0.000 0.446 32 N N 1.187 119.892 118.700 0.008 0.000 2.456 32 N HA 0.380 5.121 4.740 0.002 0.000 0.288 32 N C -0.384 175.133 175.510 0.011 0.000 1.059 32 N CA -0.216 52.839 53.050 0.008 0.000 0.946 32 N CB 1.796 40.292 38.487 0.014 0.000 1.150 32 N HN 0.306 nan 8.380 nan 0.000 0.479 33 I N 1.145 121.715 120.570 -0.000 0.000 2.498 33 I HA 0.239 4.410 4.170 0.002 0.000 0.290 33 I C -0.419 175.684 176.117 -0.023 0.000 1.032 33 I CA -0.431 60.870 61.300 0.001 0.000 1.073 33 I CB 2.166 40.163 38.000 -0.006 0.000 1.251 33 I HN 0.239 nan 8.210 nan 0.000 0.426 34 T N 5.152 119.696 114.554 -0.016 0.000 2.861 34 T HA 0.510 4.861 4.350 0.002 0.000 0.287 34 T C -0.543 174.082 174.700 -0.124 0.000 1.003 34 T CA -0.514 61.507 62.100 -0.131 0.000 0.977 34 T CB 2.238 70.989 68.868 -0.195 0.000 0.996 34 T HN 0.140 nan 8.240 nan 0.000 0.448 35 V N 3.855 123.645 119.914 -0.206 0.000 2.384 35 V HA 0.548 4.669 4.120 0.002 0.000 0.287 35 V C -0.910 175.100 176.094 -0.141 0.000 1.020 35 V CA -0.790 61.480 62.300 -0.050 0.000 0.850 35 V CB 0.748 32.564 31.823 -0.011 0.000 0.987 35 V HN 0.779 nan 8.190 nan 0.000 0.436 36 F N 2.501 122.547 119.950 0.161 0.000 2.450 36 F HA 0.491 5.018 4.527 0.001 0.000 0.332 36 F C 0.262 176.150 175.800 0.148 0.000 1.093 36 F CA -0.643 57.441 58.000 0.140 0.000 1.003 36 F CB 1.572 40.627 39.000 0.092 0.000 1.151 36 F HN 0.456 nan 8.300 nan 0.000 0.474 37 D N 4.188 124.727 120.400 0.233 0.000 2.427 37 D HA 0.263 4.904 4.640 0.002 0.000 0.226 37 D C -1.030 175.319 176.300 0.082 0.000 1.076 37 D CA -0.237 53.731 54.000 -0.054 0.000 0.849 37 D CB 0.593 41.347 40.800 -0.076 0.000 1.052 37 D HN 0.449 nan 8.370 nan 0.000 0.515 38 L N 3.919 125.172 121.223 0.051 0.000 2.288 38 L HA 0.375 4.716 4.340 0.002 0.000 0.283 38 L C 0.490 177.486 176.870 0.210 0.000 1.072 38 L CA -0.861 53.980 54.840 0.001 0.000 0.862 38 L CB 0.497 42.392 42.059 -0.273 0.000 1.245 38 L HN 0.097 nan 8.230 nan 0.000 0.432 39 R N 1.963 122.662 120.500 0.332 0.000 2.220 39 R HA 0.245 4.586 4.340 0.002 0.000 0.340 39 R C 0.251 176.864 176.300 0.521 0.000 1.076 39 R CA 0.132 56.447 56.100 0.358 0.000 0.920 39 R CB 0.124 30.550 30.300 0.211 0.000 1.062 39 R HN 0.389 nan 8.270 nan 0.000 0.469 40 F N 1.160 121.294 119.950 0.307 0.000 2.270 40 F HA 0.094 4.622 4.527 0.002 0.000 0.295 40 F C 0.654 176.560 175.800 0.177 0.000 1.087 40 F CA 0.096 58.290 58.000 0.324 0.000 1.365 40 F CB 0.482 39.645 39.000 0.272 0.000 1.056 40 F HN 0.316 nan 8.300 nan 0.000 0.506 41 C N 1.051 120.546 119.300 0.325 0.000 2.493 41 C HA 0.459 4.920 4.460 0.002 0.000 0.326 41 C C 0.193 175.270 174.990 0.143 0.000 1.200 41 C CA -1.515 57.619 59.018 0.193 0.000 1.739 41 C CB 1.296 29.128 27.740 0.152 0.000 2.300 41 C HN -0.000 nan 8.230 nan 0.000 0.500 42 I N 3.430 124.063 120.570 0.105 0.000 2.587 42 I HA 0.128 4.299 4.170 0.002 0.000 0.284 42 I C -1.999 174.174 176.117 0.093 0.000 1.134 42 I CA -2.058 59.294 61.300 0.087 0.000 1.410 42 I CB -0.111 37.927 38.000 0.063 0.000 1.392 42 I HN 0.327 nan 8.210 nan 0.000 0.545 43 P HA 0.008 nan 4.420 nan 0.000 0.261 43 P C 0.205 177.553 177.300 0.081 0.000 1.183 43 P CA 0.443 63.617 63.100 0.123 0.000 0.761 43 P CB 0.216 32.035 31.700 0.200 0.000 0.785 44 N N 1.886 120.620 118.700 0.056 0.000 2.741 44 N HA -0.178 4.563 4.740 0.002 0.000 0.251 44 N C 0.515 176.045 175.510 0.032 0.000 1.112 44 N CA 0.952 54.021 53.050 0.032 0.000 0.750 44 N CB -0.642 37.859 38.487 0.022 0.000 1.119 44 N HN 0.528 nan 8.380 nan 0.000 0.561 45 K N 0.307 120.731 120.400 0.040 0.000 2.550 45 K HA 0.243 4.564 4.320 0.002 0.000 0.205 45 K C 0.259 176.881 176.600 0.037 0.000 1.429 45 K CA 0.592 56.900 56.287 0.035 0.000 0.997 45 K CB 1.072 33.595 32.500 0.039 0.000 1.328 45 K HN 0.329 nan 8.250 nan 0.000 0.546 46 E N 0.234 120.462 120.200 0.047 0.000 2.393 46 E HA 0.577 4.928 4.350 0.002 0.000 0.273 46 E C -1.275 175.356 176.600 0.051 0.000 0.918 46 E CA -0.672 55.759 56.400 0.051 0.000 0.773 46 E CB 3.109 32.849 29.700 0.067 0.000 1.275 46 E HN -0.053 nan 8.360 nan 0.000 0.451 47 I N 1.381 121.977 120.570 0.043 0.000 2.842 47 I HA 0.217 4.388 4.170 0.002 0.000 0.297 47 I C -1.885 174.245 176.117 0.022 0.000 1.380 47 I CA -0.966 60.351 61.300 0.029 0.000 1.018 47 I CB 1.388 39.395 38.000 0.011 0.000 1.311 47 I HN 0.318 nan 8.210 nan 0.000 0.439 48 L N 4.600 125.823 121.223 0.000 0.000 2.375 48 L HA 0.450 4.791 4.340 0.002 0.000 0.271 48 L C 0.472 177.327 176.870 -0.025 0.000 1.107 48 L CA 0.029 54.862 54.840 -0.012 0.000 0.806 48 L CB 1.356 43.380 42.059 -0.058 0.000 1.146 48 L HN 0.705 nan 8.230 nan 0.000 0.447 49 S N 2.581 118.273 115.700 -0.013 0.000 2.585 49 S HA 0.286 4.757 4.470 0.002 0.000 0.273 49 S C -1.887 172.694 174.600 -0.031 0.000 1.339 49 S CA -0.800 57.389 58.200 -0.018 0.000 1.028 49 S CB 0.702 63.898 63.200 -0.007 0.000 0.906 49 S HN 0.506 nan 8.310 nan 0.000 0.528 50 P HA -0.057 nan 4.420 nan 0.000 0.215 50 P C 1.061 178.341 177.300 -0.033 0.000 1.153 50 P CA 1.381 64.451 63.100 -0.050 0.000 0.853 50 P CB 0.083 31.750 31.700 -0.056 0.000 0.788 51 K N -1.130 119.255 120.400 -0.025 0.000 2.116 51 K HA 0.026 4.347 4.320 0.002 0.000 0.203 51 K C 2.337 178.944 176.600 0.013 0.000 1.052 51 K CA 1.314 57.591 56.287 -0.016 0.000 0.952 51 K CB -0.899 31.584 32.500 -0.027 0.000 0.729 51 K HN 0.121 nan 8.250 nan 0.000 0.446 52 G N 1.635 110.441 108.800 0.010 0.000 2.418 52 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 52 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 52 G C 1.473 176.401 174.900 0.048 0.000 1.158 52 G CA 0.407 45.521 45.100 0.023 0.000 0.771 52 G HN 0.205 nan 8.290 nan 0.000 0.545 53 I N -0.565 120.020 120.570 0.026 0.000 2.493 53 I HA -0.102 4.069 4.170 0.002 0.000 0.254 53 I C 2.368 178.581 176.117 0.160 0.000 1.160 53 I CA 1.095 62.414 61.300 0.033 0.000 1.445 53 I CB -0.138 37.787 38.000 -0.125 0.000 1.086 53 I HN 0.394 nan 8.210 nan 0.000 0.433 54 H N -0.310 118.758 119.070 -0.004 0.000 2.326 54 H HA -0.155 4.402 4.556 0.001 0.000 0.301 54 H C 2.049 177.450 175.328 0.121 0.000 1.081 54 H CA 1.735 57.787 56.048 0.006 0.000 1.334 54 H CB 0.241 29.873 29.762 -0.218 0.000 1.385 54 H HN 0.235 nan 8.280 nan 0.000 0.504 55 T N 1.664 116.279 114.554 0.101 0.000 2.746 55 T HA -0.146 4.205 4.350 0.002 0.000 0.267 55 T C 2.021 176.784 174.700 0.104 0.000 1.039 55 T CA 1.057 63.194 62.100 0.063 0.000 1.142 55 T CB -0.349 68.545 68.868 0.044 0.000 0.866 55 T HN 0.155 nan 8.240 nan 0.000 0.444 56 L N 1.549 122.861 121.223 0.148 0.000 2.046 56 L HA -0.043 4.298 4.340 0.002 0.000 0.208 56 L C 2.427 179.436 176.870 0.232 0.000 1.077 56 L CA 1.848 56.783 54.840 0.157 0.000 0.747 56 L CB -0.711 41.413 42.059 0.107 0.000 0.896 56 L HN 0.288 nan 8.230 nan 0.000 0.432 57 E N -1.255 119.186 120.200 0.403 0.000 2.038 57 E HA -0.291 4.060 4.350 0.002 0.000 0.195 57 E C 2.139 178.947 176.600 0.346 0.000 1.000 57 E CA 1.756 58.457 56.400 0.502 0.000 0.803 57 E CB -0.332 29.718 29.700 0.585 0.000 0.750 57 E HN 0.709 nan 8.360 nan 0.000 0.448 58 H N 0.261 119.423 119.070 0.154 0.000 2.289 58 H HA -0.161 4.396 4.556 0.001 0.000 0.296 58 H C 2.494 177.783 175.328 -0.065 0.000 1.091 58 H CA 1.614 57.687 56.048 0.042 0.000 1.274 58 H CB -0.061 29.697 29.762 -0.007 0.000 1.364 58 H HN 0.223 nan 8.280 nan 0.000 0.490 59 L N -0.386 120.889 121.223 0.087 0.000 2.005 59 L HA -0.195 4.146 4.340 0.002 0.000 0.207 59 L C 2.567 179.357 176.870 -0.132 0.000 1.072 59 L CA 0.924 55.677 54.840 -0.145 0.000 0.744 59 L CB -0.585 41.535 42.059 0.101 0.000 0.895 59 L HN 0.153 nan 8.230 nan 0.000 0.433 60 F N 1.251 121.165 119.950 -0.061 0.000 2.120 60 F HA -0.258 4.269 4.527 0.001 0.000 0.300 60 F C 2.478 178.213 175.800 -0.109 0.000 1.095 60 F CA 1.136 59.101 58.000 -0.059 0.000 1.249 60 F CB -0.539 38.283 39.000 -0.297 0.000 0.995 60 F HN 0.016 nan 8.300 nan 0.000 0.480 61 A N -0.267 122.496 122.820 -0.095 0.000 1.972 61 A HA -0.034 4.287 4.320 0.002 0.000 0.219 61 A C 2.508 179.983 177.584 -0.182 0.000 1.169 61 A CA 1.710 53.642 52.037 -0.175 0.000 0.635 61 A CB -1.630 17.328 19.000 -0.070 0.000 0.810 61 A HN 0.490 nan 8.150 nan 0.000 0.446 62 G N -0.996 107.673 108.800 -0.218 0.000 2.395 62 G HA2 0.221 4.181 3.960 0.002 0.000 0.214 62 G HA3 0.221 4.181 3.960 0.002 0.000 0.214 62 G C 0.606 175.408 174.900 -0.163 0.000 1.177 62 G CA 0.165 45.115 45.100 -0.249 0.000 0.794 62 G HN 0.285 nan 8.290 nan 0.000 0.532 66 D N 0.555 120.904 120.400 -0.085 0.000 2.144 66 D HA -0.114 4.527 4.640 0.002 0.000 0.199 66 D C 1.333 177.495 176.300 -0.230 0.000 0.984 66 D CA 1.278 55.175 54.000 -0.171 0.000 0.834 66 D CB 0.020 40.672 40.800 -0.247 0.000 0.955 66 D HN 0.379 nan 8.370 nan 0.000 0.465 67 H N -0.510 118.578 119.070 0.031 0.000 2.525 67 H HA 0.195 4.752 4.556 0.002 0.000 0.275 67 H C 2.123 177.446 175.328 -0.009 0.000 0.984 67 H CA 0.284 56.340 56.048 0.014 0.000 1.264 67 H CB 0.776 30.553 29.762 0.025 0.000 1.432 67 H HN 0.145 nan 8.280 nan 0.000 0.549 68 L N -0.013 121.247 121.223 0.062 0.000 2.467 68 L HA 0.085 4.426 4.340 0.002 0.000 0.213 68 L C 0.247 177.117 176.870 -0.000 0.000 1.053 68 L CA -0.030 54.818 54.840 0.014 0.000 0.847 68 L CB 0.176 42.216 42.059 -0.032 0.000 1.075 68 L HN -0.026 nan 8.230 nan 0.000 0.479 69 N N 1.216 119.909 118.700 -0.011 0.000 2.447 69 N HA 0.289 5.030 4.740 0.002 0.000 0.263 69 N C 0.123 175.631 175.510 -0.003 0.000 1.226 69 N CA 0.705 53.748 53.050 -0.011 0.000 0.906 69 N CB 1.062 39.536 38.487 -0.020 0.000 1.060 69 N HN 0.304 nan 8.380 nan 0.000 0.468 70 G N 0.797 109.598 108.800 0.002 0.000 2.650 70 G HA2 0.079 4.040 3.960 0.002 0.000 0.310 70 G HA3 0.079 4.040 3.960 0.002 0.000 0.310 70 G C 0.009 174.913 174.900 0.007 0.000 1.270 70 G CA -0.448 44.655 45.100 0.005 0.000 0.810 70 G HN 0.330 nan 8.290 nan 0.000 0.493 71 D N 0.219 120.624 120.400 0.008 0.000 2.158 71 D HA -0.119 4.522 4.640 0.002 0.000 0.197 71 D C 2.221 178.528 176.300 0.012 0.000 0.995 71 D CA 2.141 56.146 54.000 0.009 0.000 0.846 71 D CB 0.015 40.821 40.800 0.009 0.000 0.941 71 D HN 0.397 nan 8.370 nan 0.000 0.456 72 S N -0.917 114.792 115.700 0.016 0.000 2.749 72 S HA 0.344 4.815 4.470 0.002 0.000 0.246 72 S C 0.423 175.039 174.600 0.027 0.000 1.023 72 S CA -0.550 57.663 58.200 0.020 0.000 1.012 72 S CB 0.412 63.626 63.200 0.023 0.000 0.942 72 S HN 0.047 nan 8.310 nan 0.000 0.531 73 I N 1.470 122.054 120.570 0.023 0.000 2.534 73 I HA 0.452 4.623 4.170 0.002 0.000 0.288 73 I C -0.964 175.164 176.117 0.018 0.000 1.077 73 I CA -0.328 60.988 61.300 0.028 0.000 1.051 73 I CB 2.369 40.385 38.000 0.026 0.000 1.234 73 I HN 0.190 nan 8.210 nan 0.000 0.425 74 E N 7.366 127.580 120.200 0.022 0.000 2.283 74 E HA 0.450 4.801 4.350 0.002 0.000 0.258 74 E C -1.200 175.409 176.600 0.016 0.000 0.893 74 E CA -0.626 55.782 56.400 0.012 0.000 0.798 74 E CB 1.556 31.261 29.700 0.009 0.000 1.242 74 E HN 0.520 nan 8.360 nan 0.000 0.414 75 I N 6.138 126.711 120.570 0.004 0.000 2.598 75 I HA -0.014 4.157 4.170 0.002 0.000 0.284 75 I C 1.195 177.316 176.117 0.006 0.000 1.140 75 I CA 0.302 61.605 61.300 0.004 0.000 1.420 75 I CB 0.630 38.612 38.000 -0.029 0.000 1.387 75 I HN 0.727 nan 8.210 nan 0.000 0.553 76 I N 4.011 124.593 120.570 0.021 0.000 2.296 76 I HA 0.013 4.184 4.170 0.002 0.000 0.242 76 I C 0.468 176.594 176.117 0.014 0.000 1.087 76 I CA 1.000 62.310 61.300 0.016 0.000 1.393 76 I CB 0.114 38.128 38.000 0.023 0.000 1.093 76 I HN 0.646 nan 8.210 nan 0.000 0.421 77 D N -0.890 119.527 120.400 0.028 0.000 2.717 77 D HA 0.489 5.130 4.640 0.002 0.000 0.223 77 D C -1.335 175.000 176.300 0.060 0.000 1.240 77 D CA -0.442 53.579 54.000 0.035 0.000 0.801 77 D CB 1.785 42.609 40.800 0.040 0.000 1.556 77 D HN -0.042 nan 8.370 nan 0.000 0.462 78 I N 2.311 122.921 120.570 0.066 0.000 2.468 78 I HA 0.440 4.611 4.170 0.002 0.000 0.284 78 I C -0.827 175.426 176.117 0.228 0.000 1.038 78 I CA -0.350 61.017 61.300 0.112 0.000 1.083 78 I CB 1.821 39.800 38.000 -0.036 0.000 1.223 78 I HN 0.221 nan 8.210 nan 0.000 0.443 79 S N 6.844 122.736 115.700 0.321 0.000 2.569 79 S HA 0.626 5.097 4.470 0.002 0.000 0.280 79 S C -2.598 172.143 174.600 0.235 0.000 1.111 79 S CA -1.137 57.236 58.200 0.288 0.000 0.887 79 S CB 2.549 65.841 63.200 0.152 0.000 1.095 79 S HN 0.355 nan 8.310 nan 0.000 0.476 83 C N 0.876 120.176 119.300 -0.000 0.000 2.491 83 C HA 0.474 4.935 4.460 0.002 0.000 0.277 83 C C 1.729 176.701 174.990 -0.030 0.000 1.455 83 C CA 0.427 59.443 59.018 -0.003 0.000 1.758 83 C CB -1.219 26.540 27.740 0.031 0.000 1.745 83 C HN 0.528 nan 8.230 nan 0.000 0.558 84 R N 0.353 120.807 120.500 -0.078 0.000 3.758 84 R HA -0.169 4.172 4.340 0.002 0.000 0.299 84 R C 0.803 177.052 176.300 -0.084 0.000 1.182 84 R CA 1.138 57.164 56.100 -0.123 0.000 0.809 84 R CB -2.618 27.625 30.300 -0.095 0.000 1.249 84 R HN 0.906 nan 8.270 nan 0.000 0.497 85 T N -3.680 110.850 114.554 -0.040 0.000 3.054 85 T HA 0.467 4.818 4.350 0.002 0.000 0.255 85 T C 0.804 175.562 174.700 0.097 0.000 1.035 85 T CA 0.349 62.475 62.100 0.044 0.000 0.941 85 T CB 1.418 70.339 68.868 0.089 0.000 1.026 85 T HN 0.573 nan 8.240 nan 0.000 0.533 86 G N 0.300 109.081 108.800 -0.031 0.000 2.335 86 G HA2 0.483 4.444 3.960 0.002 0.000 0.291 86 G HA3 0.483 4.444 3.960 0.002 0.000 0.291 86 G C -2.231 172.575 174.900 -0.158 0.000 1.261 86 G CA -0.966 44.189 45.100 0.093 0.000 0.871 86 G HN 0.139 nan 8.290 nan 0.000 0.491 87 F N -0.835 119.090 119.950 -0.041 0.000 2.599 87 F HA 0.771 5.299 4.527 0.001 0.000 0.311 87 F C -0.333 175.432 175.800 -0.059 0.000 1.076 87 F CA -0.678 57.322 58.000 -0.000 0.000 0.937 87 F CB 2.071 41.151 39.000 0.134 0.000 1.282 87 F HN 0.495 nan 8.300 nan 0.000 0.460 91 L N -0.721 120.579 121.223 0.129 0.000 2.671 91 L HA 0.791 5.132 4.340 0.002 0.000 0.259 91 L C -1.354 175.566 176.870 0.082 0.000 1.021 91 L CA -1.108 53.794 54.840 0.103 0.000 0.871 91 L CB 0.655 42.791 42.059 0.129 0.000 1.472 91 L HN 0.769 nan 8.230 nan 0.000 0.410 92 I N 1.402 122.007 120.570 0.058 0.000 2.325 92 I HA 0.787 4.958 4.170 0.002 0.000 0.291 92 I C 0.843 176.994 176.117 0.057 0.000 1.019 92 I CA 0.359 61.686 61.300 0.044 0.000 1.302 92 I CB 0.630 38.647 38.000 0.028 0.000 1.401 92 I HN 1.074 nan 8.210 nan 0.000 0.485 93 G N 3.518 112.355 108.800 0.061 0.000 2.353 93 G HA2 0.019 3.980 3.960 0.002 0.000 0.424 93 G HA3 0.019 3.980 3.960 0.002 0.000 0.424 93 G C -0.463 174.493 174.900 0.094 0.000 1.320 93 G CA -0.488 44.654 45.100 0.070 0.000 0.995 93 G HN 0.469 nan 8.290 nan 0.000 0.580 94 T N 2.096 116.709 114.554 0.098 0.000 3.697 94 T HA 0.525 4.876 4.350 0.002 0.000 0.260 94 T C -1.851 172.939 174.700 0.150 0.000 0.998 94 T CA -0.043 62.125 62.100 0.114 0.000 1.128 94 T CB -0.063 68.844 68.868 0.066 0.000 1.082 94 T HN 0.662 nan 8.240 nan 0.000 0.541 95 P HA 0.321 nan 4.420 nan 0.000 0.274 95 P C -0.338 177.117 177.300 0.257 0.000 1.237 95 P CA -0.336 62.862 63.100 0.164 0.000 0.793 95 P CB 0.770 32.520 31.700 0.082 0.000 0.977 96 N N 0.401 119.199 118.700 0.163 0.000 2.491 96 N HA 0.060 4.801 4.740 0.002 0.000 0.279 96 N C 0.742 176.363 175.510 0.185 0.000 1.236 96 N CA -0.458 52.708 53.050 0.192 0.000 0.982 96 N CB 0.022 38.578 38.487 0.114 0.000 1.194 96 N HN 0.231 nan 8.380 nan 0.000 0.582 97 E N -0.800 119.523 120.200 0.205 0.000 2.118 97 E HA -0.260 4.091 4.350 0.002 0.000 0.195 97 E C 1.623 178.269 176.600 0.076 0.000 0.992 97 E CA 1.407 57.911 56.400 0.173 0.000 0.804 97 E CB -0.170 29.632 29.700 0.169 0.000 0.741 97 E HN 0.760 nan 8.360 nan 0.000 0.458 98 Q N 1.039 120.872 119.800 0.054 0.000 2.050 98 Q HA -0.253 4.088 4.340 0.002 0.000 0.202 98 Q C 2.189 178.192 176.000 0.004 0.000 0.980 98 Q CA 1.769 57.584 55.803 0.021 0.000 0.840 98 Q CB -0.052 28.695 28.738 0.016 0.000 0.898 98 Q HN 0.155 nan 8.270 nan 0.000 0.424 99 K N -0.335 120.067 120.400 0.003 0.000 2.057 99 K HA -0.133 4.188 4.320 0.002 0.000 0.207 99 K C 1.911 178.485 176.600 -0.044 0.000 1.049 99 K CA 1.461 57.739 56.287 -0.015 0.000 0.931 99 K CB 0.018 32.514 32.500 -0.007 0.000 0.714 99 K HN 0.152 nan 8.250 nan 0.000 0.440 100 V N 1.418 121.274 119.914 -0.097 0.000 2.358 100 V HA -0.230 3.891 4.120 0.002 0.000 0.246 100 V C 2.459 178.573 176.094 0.034 0.000 1.047 100 V CA 2.041 64.246 62.300 -0.159 0.000 1.035 100 V CB -0.326 31.216 31.823 -0.469 0.000 0.658 100 V HN 0.582 nan 8.190 nan 0.000 0.452 101 S N -0.059 115.680 115.700 0.064 0.000 2.383 101 S HA -0.230 4.240 4.470 0.002 0.000 0.227 101 S C 1.786 176.398 174.600 0.019 0.000 1.026 101 S CA 1.635 59.888 58.200 0.088 0.000 0.981 101 S CB -0.436 62.759 63.200 -0.008 0.000 0.818 101 S HN 0.713 nan 8.310 nan 0.000 0.472 102 E N 1.612 121.806 120.200 -0.010 0.000 2.072 102 E HA 0.035 4.386 4.350 0.002 0.000 0.191 102 E C 2.440 179.012 176.600 -0.047 0.000 0.985 102 E CA 0.931 57.303 56.400 -0.046 0.000 0.801 102 E CB -0.387 29.286 29.700 -0.045 0.000 0.750 102 E HN 0.719 nan 8.360 nan 0.000 0.452 103 A N 1.217 124.036 122.820 -0.002 0.000 1.930 103 A HA -0.177 4.144 4.320 0.002 0.000 0.217 103 A C 1.839 179.487 177.584 0.107 0.000 1.175 103 A CA 1.003 53.040 52.037 -0.000 0.000 0.627 103 A CB -0.728 18.303 19.000 0.051 0.000 0.815 103 A HN 0.466 nan 8.150 nan 0.000 0.443 104 W N 0.672 121.956 121.300 -0.026 0.000 2.354 104 W HA -0.142 4.519 4.660 0.002 0.000 0.315 104 W C 1.723 178.257 176.519 0.024 0.000 1.206 104 W CA 1.528 58.933 57.345 0.100 0.000 1.290 104 W CB -1.110 28.388 29.460 0.063 0.000 1.152 104 W HN 0.307 nan 8.180 nan 0.000 0.489 105 L N 1.999 123.244 121.223 0.036 0.000 2.043 105 L HA -0.151 4.190 4.340 0.002 0.000 0.212 105 L C 2.531 179.356 176.870 -0.076 0.000 1.075 105 L CA 3.251 58.012 54.840 -0.132 0.000 0.752 105 L CB -1.456 40.490 42.059 -0.188 0.000 0.891 105 L HN 0.037 nan 8.230 nan 0.000 0.432 106 A N -1.575 121.161 122.820 -0.140 0.000 1.933 106 A HA -0.056 4.265 4.320 0.002 0.000 0.218 106 A C 1.670 179.149 177.584 -0.174 0.000 1.175 106 A CA 1.260 53.128 52.037 -0.282 0.000 0.628 106 A CB -0.782 17.809 19.000 -0.682 0.000 0.814 106 A HN 0.513 nan 8.150 nan 0.000 0.444 110 D N 1.291 121.547 120.400 -0.240 0.000 2.144 110 D HA -0.073 4.567 4.640 0.002 0.000 0.199 110 D C 1.964 178.065 176.300 -0.332 0.000 0.984 110 D CA 1.216 54.868 54.000 -0.580 0.000 0.834 110 D CB 0.198 40.112 40.800 -1.477 0.000 0.955 110 D HN 0.031 nan 8.370 nan 0.000 0.465 111 V N 0.845 120.758 119.914 -0.002 0.000 2.343 111 V HA -0.207 3.914 4.120 0.002 0.000 0.247 111 V C 2.332 178.576 176.094 0.250 0.000 1.051 111 V CA 0.983 63.472 62.300 0.315 0.000 1.036 111 V CB -0.286 31.745 31.823 0.347 0.000 0.654 111 V HN 0.159 nan 8.190 nan 0.000 0.451 112 L N 1.043 122.305 121.223 0.066 0.000 2.265 112 L HA -0.023 4.318 4.340 0.002 0.000 0.215 112 L C 2.387 179.191 176.870 -0.110 0.000 1.117 112 L CA 2.002 56.762 54.840 -0.133 0.000 0.782 112 L CB -1.551 40.429 42.059 -0.131 0.000 0.914 112 L HN 0.372 nan 8.230 nan 0.000 0.441 113 G N -1.675 107.113 108.800 -0.021 0.000 2.650 113 G HA2 -0.010 3.951 3.960 0.002 0.000 0.214 113 G HA3 -0.010 3.951 3.960 0.002 0.000 0.214 113 G C 0.562 175.515 174.900 0.089 0.000 1.136 113 G CA -0.044 45.057 45.100 0.001 0.000 0.789 113 G HN 0.161 nan 8.290 nan 0.000 0.536 114 V N 1.577 121.610 119.914 0.199 0.000 2.356 114 V HA 0.093 4.214 4.120 0.002 0.000 0.258 114 V C 1.121 177.387 176.094 0.287 0.000 1.065 114 V CA 0.002 62.453 62.300 0.251 0.000 0.935 114 V CB 0.834 32.841 31.823 0.307 0.000 1.061 114 V HN 0.388 nan 8.190 nan 0.000 0.484 115 Q N 2.645 122.550 119.800 0.175 0.000 2.020 115 Q HA -0.055 4.286 4.340 0.002 0.000 0.198 115 Q C 0.279 176.381 176.000 0.169 0.000 0.974 115 Q CA 1.474 57.378 55.803 0.168 0.000 0.829 115 Q CB 0.263 29.053 28.738 0.087 0.000 0.894 115 Q HN 1.016 nan 8.270 nan 0.000 0.433 116 D N -2.004 118.456 120.400 0.099 0.000 2.481 116 D HA 0.069 4.710 4.640 0.002 0.000 0.244 116 D C 0.100 176.412 176.300 0.020 0.000 1.057 116 D CA -0.571 53.464 54.000 0.057 0.000 0.848 116 D CB 1.162 41.988 40.800 0.043 0.000 1.388 116 D HN -0.118 nan 8.370 nan 0.000 0.475 117 Q N 1.540 121.331 119.800 -0.016 0.000 2.170 117 Q HA -0.199 4.142 4.340 0.002 0.000 0.203 117 Q C 1.762 177.737 176.000 -0.041 0.000 0.976 117 Q CA 1.554 57.324 55.803 -0.055 0.000 0.858 117 Q CB -0.186 28.509 28.738 -0.072 0.000 0.907 117 Q HN 0.713 nan 8.270 nan 0.000 0.433 118 A N -0.230 122.583 122.820 -0.011 0.000 2.121 118 A HA -0.105 4.216 4.320 0.002 0.000 0.218 118 A C 2.001 179.588 177.584 0.005 0.000 1.154 118 A CA 1.380 53.418 52.037 0.002 0.000 0.679 118 A CB -0.473 18.535 19.000 0.013 0.000 0.795 118 A HN 0.392 nan 8.150 nan 0.000 0.458 119 S N -0.638 115.067 115.700 0.009 0.000 2.489 119 S HA 0.125 4.596 4.470 0.002 0.000 0.228 119 S C 0.630 175.237 174.600 0.013 0.000 0.995 119 S CA -0.206 58.006 58.200 0.020 0.000 0.934 119 S CB -0.483 62.740 63.200 0.038 0.000 0.771 119 S HN 0.433 nan 8.310 nan 0.000 0.522 120 I N 2.976 123.538 120.570 -0.013 0.000 2.347 120 I HA 0.197 4.368 4.170 0.002 0.000 0.294 120 I C -1.596 174.509 176.117 -0.020 0.000 1.090 120 I CA -1.865 59.418 61.300 -0.029 0.000 1.314 120 I CB 1.254 39.197 38.000 -0.096 0.000 1.423 120 I HN 0.130 nan 8.210 nan 0.000 0.503 121 P HA -0.235 nan 4.420 nan 0.000 0.214 121 P C 1.282 178.597 177.300 0.026 0.000 1.163 121 P CA 1.152 64.260 63.100 0.013 0.000 0.889 121 P CB 0.028 31.735 31.700 0.012 0.000 0.790 122 E N 0.611 120.834 120.200 0.038 0.000 2.515 122 E HA -0.117 4.234 4.350 0.002 0.000 0.201 122 E C 0.387 177.050 176.600 0.105 0.000 1.071 122 E CA 0.450 56.896 56.400 0.076 0.000 0.880 122 E CB -0.952 28.802 29.700 0.090 0.000 0.828 122 E HN 0.326 nan 8.360 nan 0.000 0.540 123 L N 3.085 124.335 121.223 0.045 0.000 2.416 123 L HA 0.140 4.481 4.340 0.002 0.000 0.243 123 L C -0.240 176.724 176.870 0.156 0.000 1.373 123 L CA -0.208 54.668 54.840 0.061 0.000 1.227 123 L CB -1.281 40.711 42.059 -0.112 0.000 1.428 123 L HN 0.172 nan 8.230 nan 0.000 0.425 124 N N -0.429 118.325 118.700 0.089 0.000 2.732 124 N HA 0.299 5.040 4.740 0.002 0.000 0.259 124 N C 0.703 176.039 175.510 -0.290 0.000 1.402 124 N CA -1.014 51.923 53.050 -0.188 0.000 0.829 124 N CB 0.777 39.235 38.487 -0.048 0.000 1.495 124 N HN 0.154 nan 8.380 nan 0.000 0.511 125 I N -3.551 116.620 120.570 -0.666 0.000 2.700 125 I HA -0.105 4.066 4.170 0.002 0.000 0.261 125 I C 0.432 176.286 176.117 -0.438 0.000 1.219 125 I CA 1.029 62.000 61.300 -0.549 0.000 1.463 125 I CB -0.441 37.143 38.000 -0.694 0.000 1.092 125 I HN 0.425 nan 8.210 nan 0.000 0.452 126 Y N 1.336 121.585 120.300 -0.085 0.000 2.347 126 Y HA 0.111 4.661 4.550 0.001 0.000 0.294 126 Y C 2.324 178.222 175.900 -0.005 0.000 1.117 126 Y CA 0.772 58.850 58.100 -0.038 0.000 1.184 126 Y CB -0.222 38.212 38.460 -0.043 0.000 1.047 126 Y HN 0.203 nan 8.280 nan 0.000 0.546 127 Q N -1.667 118.220 119.800 0.146 0.000 2.247 127 Q HA 0.197 4.538 4.340 0.002 0.000 0.211 127 Q C -0.412 175.668 176.000 0.132 0.000 0.861 127 Q CA -0.028 55.844 55.803 0.116 0.000 0.949 127 Q CB 1.156 29.955 28.738 0.102 0.000 1.115 127 Q HN 0.280 nan 8.270 nan 0.000 0.507 128 C N -1.417 117.981 119.300 0.163 0.000 2.783 128 C HA 0.629 5.090 4.460 0.002 0.000 0.312 128 C C 1.606 176.731 174.990 0.224 0.000 1.182 128 C CA -0.482 58.697 59.018 0.268 0.000 1.432 128 C CB 1.251 29.242 27.740 0.418 0.000 1.933 128 C HN 0.576 nan 8.230 nan 0.000 0.473 129 G N 1.902 110.832 108.800 0.217 0.000 2.484 129 G HA2 0.138 4.099 3.960 0.002 0.000 0.218 129 G HA3 0.138 4.099 3.960 0.002 0.000 0.218 129 G C 0.578 175.560 174.900 0.137 0.000 1.130 129 G CA 0.714 45.895 45.100 0.135 0.000 0.784 129 G HN 0.837 nan 8.290 nan 0.000 0.543 130 S N -0.578 115.249 115.700 0.213 0.000 2.605 130 S HA 0.178 4.648 4.470 0.002 0.000 0.142 130 S C 0.460 175.206 174.600 0.244 0.000 1.452 130 S CA -0.725 57.567 58.200 0.153 0.000 1.240 130 S CB 0.021 63.221 63.200 -0.000 0.000 1.538 130 S HN 0.480 nan 8.310 nan 0.000 0.394 131 Y N 1.179 121.576 120.300 0.162 0.000 2.465 131 Y HA -0.158 4.393 4.550 0.001 0.000 0.289 131 Y C 1.904 177.935 175.900 0.217 0.000 1.150 131 Y CA 1.741 59.966 58.100 0.209 0.000 1.293 131 Y CB -1.088 37.440 38.460 0.113 0.000 0.977 131 Y HN 0.478 nan 8.280 nan 0.000 0.556 132 T N -3.088 111.197 114.554 -0.448 0.000 3.044 132 T HA 0.059 4.410 4.350 0.002 0.000 0.250 132 T C 0.760 175.369 174.700 -0.153 0.000 1.081 132 T CA 0.374 62.240 62.100 -0.390 0.000 1.040 132 T CB -0.275 68.297 68.868 -0.493 0.000 0.962 132 T HN 0.271 nan 8.240 nan 0.000 0.506 133 E N 2.146 122.266 120.200 -0.133 0.000 2.467 133 E HA 0.089 4.440 4.350 0.002 0.000 0.321 133 E C -0.583 175.861 176.600 -0.261 0.000 1.388 133 E CA -0.213 56.112 56.400 -0.125 0.000 1.508 133 E CB -0.756 28.894 29.700 -0.083 0.000 1.250 133 E HN 0.546 nan 8.360 nan 0.000 0.500 134 H N -0.411 118.620 119.070 -0.064 0.000 2.821 134 H HA 0.469 5.025 4.556 0.001 0.000 0.373 134 H C -1.130 174.136 175.328 -0.104 0.000 1.165 134 H CA -0.890 55.075 56.048 -0.137 0.000 1.154 134 H CB 2.186 31.805 29.762 -0.239 0.000 1.765 134 H HN 0.120 nan 8.280 nan 0.000 0.549 135 S N 2.875 118.602 115.700 0.044 0.000 2.423 135 S HA 0.115 4.585 4.470 0.002 0.000 0.213 135 S C 0.733 175.301 174.600 -0.053 0.000 1.131 135 S CA -0.592 57.602 58.200 -0.010 0.000 1.155 135 S CB 0.221 63.415 63.200 -0.009 0.000 1.202 135 S HN 0.611 nan 8.310 nan 0.000 0.441 136 L N 3.427 124.582 121.223 -0.113 0.000 2.191 136 L HA -0.022 4.319 4.340 0.002 0.000 0.212 136 L C 2.304 178.979 176.870 -0.326 0.000 1.103 136 L CA 1.981 56.669 54.840 -0.254 0.000 0.769 136 L CB -0.194 41.691 42.059 -0.290 0.000 0.908 136 L HN 0.892 nan 8.230 nan 0.000 0.438 137 E N 0.117 120.228 120.200 -0.148 0.000 2.031 137 E HA -0.283 4.068 4.350 0.002 0.000 0.193 137 E C 1.544 178.146 176.600 0.003 0.000 0.994 137 E CA 1.966 58.338 56.400 -0.046 0.000 0.800 137 E CB 0.063 29.762 29.700 -0.002 0.000 0.752 137 E HN 0.446 nan 8.360 nan 0.000 0.447 138 D N 0.270 120.668 120.400 -0.003 0.000 2.117 138 D HA -0.124 4.517 4.640 0.002 0.000 0.197 138 D C 1.821 178.151 176.300 0.050 0.000 0.987 138 D CA 1.505 55.522 54.000 0.027 0.000 0.829 138 D CB -0.334 40.476 40.800 0.017 0.000 0.961 138 D HN 0.345 nan 8.370 nan 0.000 0.460 139 A N 0.007 122.841 122.820 0.022 0.000 1.902 139 A HA -0.224 4.097 4.320 0.002 0.000 0.217 139 A C 1.869 179.549 177.584 0.159 0.000 1.181 139 A CA 1.549 53.625 52.037 0.066 0.000 0.623 139 A CB -0.950 18.065 19.000 0.025 0.000 0.818 139 A HN 0.404 nan 8.150 nan 0.000 0.443 140 H N -1.335 117.779 119.070 0.073 0.000 2.353 140 H HA -0.133 4.424 4.556 0.002 0.000 0.300 140 H C 2.245 177.611 175.328 0.063 0.000 1.090 140 H CA 1.256 57.344 56.048 0.067 0.000 1.327 140 H CB 0.107 29.900 29.762 0.051 0.000 1.383 140 H HN 0.729 nan 8.280 nan 0.000 0.508 141 E N 1.161 121.475 120.200 0.189 0.000 2.058 141 E HA -0.174 4.177 4.350 0.002 0.000 0.194 141 E C 2.093 178.766 176.600 0.122 0.000 0.997 141 E CA 1.238 57.712 56.400 0.123 0.000 0.801 141 E CB -0.031 29.723 29.700 0.091 0.000 0.746 141 E HN 0.445 nan 8.360 nan 0.000 0.450 142 I N 1.057 121.713 120.570 0.142 0.000 2.179 142 I HA -0.279 3.892 4.170 0.002 0.000 0.242 142 I C 2.656 178.895 176.117 0.202 0.000 1.088 142 I CA 1.066 62.476 61.300 0.183 0.000 1.357 142 I CB -0.453 37.666 38.000 0.198 0.000 1.051 142 I HN 0.214 nan 8.210 nan 0.000 0.409 143 A N 1.104 124.041 122.820 0.194 0.000 1.883 143 A HA -0.249 4.072 4.320 0.002 0.000 0.217 143 A C 2.332 179.963 177.584 0.077 0.000 1.186 143 A CA 1.865 53.998 52.037 0.161 0.000 0.624 143 A CB -0.542 18.560 19.000 0.170 0.000 0.822 143 A HN 0.346 nan 8.150 nan 0.000 0.444 144 K N -0.381 120.058 120.400 0.065 0.000 2.063 144 K HA -0.180 4.141 4.320 0.002 0.000 0.208 144 K C 2.098 178.704 176.600 0.010 0.000 1.048 144 K CA 1.311 57.611 56.287 0.021 0.000 0.928 144 K CB -0.349 32.165 32.500 0.023 0.000 0.713 144 K HN 0.593 nan 8.250 nan 0.000 0.442 145 N N 1.207 119.929 118.700 0.037 0.000 2.069 145 N HA -0.158 4.583 4.740 0.002 0.000 0.191 145 N C 1.803 177.303 175.510 -0.017 0.000 1.031 145 N CA 1.371 54.436 53.050 0.024 0.000 0.852 145 N CB 0.032 38.556 38.487 0.062 0.000 1.018 145 N HN -0.050 nan 8.380 nan 0.000 0.423 146 V N 1.856 121.757 119.914 -0.023 0.000 2.295 146 V HA -0.207 3.914 4.120 0.002 0.000 0.246 146 V C 2.501 178.478 176.094 -0.195 0.000 1.049 146 V CA 1.324 63.533 62.300 -0.152 0.000 1.024 146 V CB -0.393 31.301 31.823 -0.214 0.000 0.648 146 V HN 0.286 nan 8.190 nan 0.000 0.447 147 I N 0.379 120.869 120.570 -0.134 0.000 2.208 147 I HA -0.272 3.899 4.170 0.002 0.000 0.245 147 I C 2.644 178.694 176.117 -0.111 0.000 1.097 147 I CA 1.605 62.827 61.300 -0.131 0.000 1.363 147 I CB -0.562 37.387 38.000 -0.085 0.000 1.051 147 I HN 0.305 nan 8.210 nan 0.000 0.413 148 A N 0.787 123.559 122.820 -0.079 0.000 1.933 148 A HA -0.178 4.143 4.320 0.002 0.000 0.218 148 A C 2.348 179.887 177.584 -0.075 0.000 1.175 148 A CA 1.483 53.482 52.037 -0.064 0.000 0.628 148 A CB -0.462 18.515 19.000 -0.039 0.000 0.814 148 A HN 0.363 nan 8.150 nan 0.000 0.444 149 R N -1.330 119.116 120.500 -0.091 0.000 2.173 149 R HA 0.320 4.661 4.340 0.002 0.000 0.208 149 R C 0.958 177.179 176.300 -0.131 0.000 1.035 149 R CA 0.431 56.473 56.100 -0.095 0.000 1.004 149 R CB -0.211 30.038 30.300 -0.085 0.000 0.917 149 R HN 0.672 nan 8.270 nan 0.000 0.462 150 G N 1.479 110.169 108.800 -0.183 0.000 2.716 150 G HA2 -0.196 3.765 3.960 0.002 0.000 0.686 150 G HA3 -0.196 3.765 3.960 0.002 0.000 0.686 150 G C -0.535 174.191 174.900 -0.291 0.000 1.337 150 G CA -0.914 44.056 45.100 -0.217 0.000 0.829 150 G HN 0.067 nan 8.290 nan 0.000 0.599 151 I N 2.448 122.806 120.570 -0.353 0.000 2.304 151 I HA 0.499 4.670 4.170 0.002 0.000 0.291 151 I C 1.364 177.343 176.117 -0.229 0.000 1.018 151 I CA 0.504 61.549 61.300 -0.426 0.000 1.260 151 I CB 0.360 38.012 38.000 -0.581 0.000 1.390 151 I HN 0.838 nan 8.210 nan 0.000 0.475 152 G N 5.899 114.600 108.800 -0.165 0.000 2.641 152 G HA2 0.641 4.602 3.960 0.002 0.000 0.239 152 G HA3 0.641 4.602 3.960 0.002 0.000 0.239 152 G C -0.637 174.248 174.900 -0.026 0.000 1.402 152 G CA -0.341 44.713 45.100 -0.078 0.000 1.046 152 G HN 0.363 nan 8.290 nan 0.000 0.565 153 V N 0.569 120.487 119.914 0.007 0.000 2.808 153 V HA 0.434 4.555 4.120 0.002 0.000 0.308 153 V C -1.219 174.902 176.094 0.045 0.000 1.099 153 V CA -1.102 61.225 62.300 0.045 0.000 0.920 153 V CB 2.074 33.924 31.823 0.045 0.000 1.014 153 V HN 0.625 nan 8.190 nan 0.000 0.425 154 N N 3.594 122.331 118.700 0.063 0.000 2.342 154 N HA 0.554 5.295 4.740 0.002 0.000 0.293 154 N C -1.226 174.313 175.510 0.048 0.000 1.026 154 N CA -0.749 52.328 53.050 0.046 0.000 0.857 154 N CB 2.571 41.083 38.487 0.042 0.000 1.256 154 N HN 0.640 nan 8.380 nan 0.000 0.484 155 K N 1.079 121.498 120.400 0.033 0.000 2.292 155 K HA 0.381 4.702 4.320 0.002 0.000 0.257 155 K C 0.315 176.927 176.600 0.020 0.000 0.940 155 K CA -0.556 55.748 56.287 0.030 0.000 0.811 155 K CB 1.366 33.883 32.500 0.027 0.000 1.120 155 K HN 0.440 nan 8.250 nan 0.000 0.428 156 N N 1.265 119.975 118.700 0.016 0.000 2.184 156 N HA -0.238 4.503 4.740 0.002 0.000 0.190 156 N C 0.489 176.006 175.510 0.013 0.000 1.011 156 N CA 1.593 54.650 53.050 0.012 0.000 0.867 156 N CB 0.078 38.570 38.487 0.008 0.000 0.993 156 N HN 0.581 nan 8.380 nan 0.000 0.433 157 E N 0.801 121.009 120.200 0.013 0.000 2.110 157 E HA -0.135 4.216 4.350 0.002 0.000 0.193 157 E C 0.731 177.340 176.600 0.015 0.000 0.988 157 E CA 0.978 57.386 56.400 0.014 0.000 0.804 157 E CB -0.021 29.686 29.700 0.013 0.000 0.745 157 E HN 0.392 nan 8.360 nan 0.000 0.458 158 D N -0.340 120.069 120.400 0.015 0.000 2.328 158 D HA 0.042 4.683 4.640 0.002 0.000 0.226 158 D C 0.647 176.956 176.300 0.015 0.000 1.066 158 D CA 0.333 54.342 54.000 0.015 0.000 0.861 158 D CB 0.328 41.137 40.800 0.015 0.000 0.912 158 D HN 0.215 nan 8.370 nan 0.000 0.521 159 L N 0.647 121.879 121.223 0.014 0.000 3.014 159 L HA 0.108 4.449 4.340 0.002 0.000 0.263 159 L C 0.561 177.445 176.870 0.024 0.000 1.207 159 L CA -0.270 54.579 54.840 0.014 0.000 1.017 159 L CB 0.271 42.329 42.059 -0.003 0.000 1.360 159 L HN -0.140 nan 8.230 nan 0.000 0.560 160 S N 0.925 116.640 115.700 0.025 0.000 2.558 160 S HA 0.215 4.686 4.470 0.002 0.000 0.291 160 S C -0.486 174.136 174.600 0.038 0.000 1.306 160 S CA -0.323 57.895 58.200 0.030 0.000 1.056 160 S CB 1.225 64.440 63.200 0.025 0.000 0.836 160 S HN 0.172 nan 8.310 nan 0.000 0.504 161 L N 2.531 123.782 121.223 0.045 0.000 2.341 161 L HA 0.566 4.907 4.340 0.002 0.000 0.278 161 L C -0.062 176.833 176.870 0.042 0.000 1.005 161 L CA -0.331 54.540 54.840 0.052 0.000 0.818 161 L CB 1.485 43.588 42.059 0.073 0.000 1.259 161 L HN 0.791 nan 8.230 nan 0.000 0.418 162 D N 2.190 122.611 120.400 0.036 0.000 2.315 162 D HA 0.231 4.872 4.640 0.002 0.000 0.275 162 D C -0.255 176.062 176.300 0.029 0.000 1.218 162 D CA -0.090 53.927 54.000 0.028 0.000 1.040 162 D CB 0.451 41.265 40.800 0.023 0.000 1.123 162 D HN 0.507 nan 8.370 nan 0.000 0.541 163 N N 0.000 118.713 118.700 0.022 0.000 1.763 163 N HA 0.000 4.741 4.740 0.002 0.000 0.220 163 N CA 0.000 53.062 53.050 0.020 0.000 0.885 163 N CB 0.000 38.498 38.487 0.018 0.000 1.341 163 N HN 0.000 nan 8.380 nan 0.000 0.667