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 2x29_1_A DATA FIRST_RESID 80 DATA SEQUENCE DPAGLLDLRQ GXFAQLVAQN VLLIDGPLSW YSDPGLAGVS LTGGLSYKED DATA SEQUENCE TKELVVAKAG VYYVFFQXEL RRVVAGEGSG SVSLALHLXP XXXXXXAAAL DATA SEQUENCE ALTVDLPPXX XXXRNSAFGF QGRLLHLSAG QRLGVHLHTE ARARHAWQLT DATA SEQUENCE QGATVLGLFR VTPEIPA 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 80 D HA 0.000 nan 4.640 nan 0.000 0.175 80 D C 0.000 176.304 176.300 0.006 0.000 2.045 80 D CA 0.000 54.002 54.000 0.004 0.000 0.868 80 D CB 0.000 40.801 40.800 0.001 0.000 0.688 81 P HA 0.261 nan 4.420 nan 0.000 0.245 81 P C 0.223 177.533 177.300 0.018 0.000 1.212 81 P CA -0.069 63.039 63.100 0.013 0.000 0.774 81 P CB 0.296 32.004 31.700 0.014 0.000 0.999 82 A N 0.552 123.379 122.820 0.013 0.000 2.322 82 A HA 0.558 4.878 4.320 -0.000 0.000 0.269 82 A C 0.731 178.319 177.584 0.007 0.000 1.094 82 A CA -0.028 52.016 52.037 0.012 0.000 0.807 82 A CB 0.223 19.223 19.000 0.000 0.000 1.047 82 A HN 0.220 nan 8.150 nan 0.000 0.487 83 G N 0.026 108.830 108.800 0.007 0.000 2.448 83 G HA2 0.503 4.463 3.960 -0.000 0.000 0.285 83 G HA3 0.503 4.463 3.960 -0.000 0.000 0.285 83 G C -0.476 174.405 174.900 -0.032 0.000 1.176 83 G CA -0.584 44.514 45.100 -0.004 0.000 0.852 83 G HN 0.680 nan 8.290 nan 0.000 0.530 84 L N 1.661 122.864 121.223 -0.033 0.000 2.295 84 L HA 0.488 4.828 4.340 -0.000 0.000 0.285 84 L C -0.700 176.132 176.870 -0.064 0.000 1.035 84 L CA -0.713 54.098 54.840 -0.047 0.000 0.806 84 L CB 1.414 43.456 42.059 -0.029 0.000 1.214 84 L HN 0.312 nan 8.230 nan 0.000 0.426 85 L N 4.743 125.910 121.223 -0.093 0.000 2.301 85 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 85 L C -0.544 176.284 176.870 -0.070 0.000 1.022 85 L CA -0.284 54.491 54.840 -0.108 0.000 0.854 85 L CB 1.288 43.238 42.059 -0.181 0.000 1.226 85 L HN 0.459 nan 8.230 nan 0.000 0.429 86 D N 5.234 125.612 120.400 -0.037 0.000 2.472 86 D HA 0.374 5.014 4.640 -0.000 0.000 0.234 86 D C -0.866 175.439 176.300 0.008 0.000 1.088 86 D CA -0.157 53.838 54.000 -0.007 0.000 0.882 86 D CB 0.820 41.617 40.800 -0.006 0.000 1.037 86 D HN 0.291 nan 8.370 nan 0.000 0.520 87 L N 3.430 124.680 121.223 0.046 0.000 2.322 87 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 87 L C 1.053 177.926 176.870 0.005 0.000 1.014 87 L CA -0.926 53.937 54.840 0.039 0.000 0.815 87 L CB 1.978 44.099 42.059 0.104 0.000 1.247 87 L HN 0.072 nan 8.230 nan 0.000 0.421 88 R N 1.289 121.771 120.500 -0.030 0.000 2.615 88 R HA 0.139 4.479 4.340 -0.000 0.000 0.270 88 R C 0.001 176.225 176.300 -0.127 0.000 1.081 88 R CA -0.552 55.513 56.100 -0.059 0.000 1.154 88 R CB 0.555 30.831 30.300 -0.040 0.000 1.063 88 R HN 0.544 nan 8.270 nan 0.000 0.519 89 Q N 0.939 120.653 119.800 -0.143 0.000 2.304 89 Q HA 0.058 4.398 4.340 -0.000 0.000 0.315 89 Q C 0.159 176.025 176.000 -0.223 0.000 1.075 89 Q CA 1.197 56.880 55.803 -0.200 0.000 0.988 89 Q CB 0.274 28.933 28.738 -0.132 0.000 1.146 89 Q HN 0.790 nan 8.270 nan 0.000 0.383 93 A N 4.838 127.196 122.820 -0.770 0.000 2.475 93 A HA 0.829 5.149 4.320 -0.000 0.000 0.301 93 A C -1.764 175.189 177.584 -1.051 0.000 1.059 93 A CA -0.517 51.083 52.037 -0.729 0.000 0.710 93 A CB 2.115 20.899 19.000 -0.360 0.000 1.288 93 A HN 0.923 nan 8.150 nan 0.000 0.408 94 Q N 1.220 120.618 119.800 -0.670 0.000 2.379 94 Q HA 0.804 5.144 4.340 -0.000 0.000 0.278 94 Q C -1.969 173.864 176.000 -0.277 0.000 1.068 94 Q CA -0.774 54.750 55.803 -0.465 0.000 0.816 94 Q CB 1.884 30.500 28.738 -0.203 0.000 1.387 94 Q HN 0.578 nan 8.270 nan 0.000 0.413 95 L N 1.521 122.585 121.223 -0.264 0.000 2.365 95 L HA 0.667 5.007 4.340 -0.000 0.000 0.273 95 L C -0.741 176.165 176.870 0.060 0.000 1.000 95 L CA -1.274 53.473 54.840 -0.155 0.000 0.819 95 L CB 2.348 44.263 42.059 -0.240 0.000 1.284 95 L HN 0.485 nan 8.230 nan 0.000 0.418 96 V N 1.798 121.647 119.914 -0.107 0.000 2.472 96 V HA 0.560 4.680 4.120 -0.000 0.000 0.290 96 V C 0.438 176.435 176.094 -0.163 0.000 1.037 96 V CA -0.684 61.521 62.300 -0.158 0.000 0.908 96 V CB 1.649 33.150 31.823 -0.537 0.000 0.985 96 V HN 0.854 nan 8.190 nan 0.000 0.454 97 A N 2.938 125.649 122.820 -0.182 0.000 2.409 97 A HA 0.353 4.673 4.320 -0.000 0.000 0.262 97 A C 0.946 178.437 177.584 -0.154 0.000 1.113 97 A CA -0.190 51.517 52.037 -0.550 0.000 0.790 97 A CB 0.613 19.140 19.000 -0.788 0.000 1.046 97 A HN 0.911 nan 8.150 nan 0.000 0.496 98 Q N 2.460 122.227 119.800 -0.055 0.000 2.167 98 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 98 Q C 0.493 176.453 176.000 -0.065 0.000 0.970 98 Q CA 1.203 57.038 55.803 0.054 0.000 0.855 98 Q CB -0.129 28.620 28.738 0.018 0.000 0.911 98 Q HN 0.879 nan 8.270 nan 0.000 0.438 99 N N -0.185 118.413 118.700 -0.170 0.000 2.395 99 N HA -0.056 4.684 4.740 -0.000 0.000 0.246 99 N C 0.470 175.924 175.510 -0.094 0.000 1.246 99 N CA 0.696 53.657 53.050 -0.148 0.000 0.879 99 N CB 1.642 39.999 38.487 -0.216 0.000 1.098 99 N HN 0.189 nan 8.380 nan 0.000 0.444 100 V N 2.218 122.096 119.914 -0.060 0.000 3.250 100 V HA 0.216 4.336 4.120 -0.000 0.000 0.240 100 V C 0.528 176.613 176.094 -0.015 0.000 1.275 100 V CA 0.082 62.366 62.300 -0.027 0.000 1.206 100 V CB 0.121 31.941 31.823 -0.006 0.000 0.976 100 V HN 0.413 nan 8.190 nan 0.000 0.467 101 L N 2.210 123.420 121.223 -0.023 0.000 2.416 101 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 101 L C -0.007 176.846 176.870 -0.029 0.000 1.161 101 L CA -0.577 54.258 54.840 -0.008 0.000 0.845 101 L CB 0.842 42.897 42.059 -0.006 0.000 1.119 101 L HN 0.224 nan 8.230 nan 0.000 0.464 102 L N 5.675 126.893 121.223 -0.008 0.000 2.416 102 L HA 0.244 4.584 4.340 -0.000 0.000 0.243 102 L C 0.208 177.049 176.870 -0.049 0.000 1.373 102 L CA 0.598 55.417 54.840 -0.035 0.000 1.227 102 L CB -1.136 40.916 42.059 -0.011 0.000 1.428 102 L HN 0.355 nan 8.230 nan 0.000 0.425 103 I N 0.172 120.700 120.570 -0.070 0.000 2.331 103 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 103 I C 0.371 176.418 176.117 -0.117 0.000 0.998 103 I CA -0.932 60.326 61.300 -0.070 0.000 1.267 103 I CB 1.119 39.079 38.000 -0.066 0.000 1.386 103 I HN 0.229 nan 8.210 nan 0.000 0.476 104 D N 4.971 125.314 120.400 -0.094 0.000 2.571 104 D HA 0.371 5.011 4.640 -0.000 0.000 0.231 104 D C 0.534 176.714 176.300 -0.199 0.000 1.133 104 D CA 1.474 55.384 54.000 -0.149 0.000 0.862 104 D CB 0.593 41.407 40.800 0.024 0.000 1.179 104 D HN 0.878 nan 8.370 nan 0.000 0.474 105 G N 1.675 110.266 108.800 -0.347 0.000 2.384 105 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.668 105 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.668 105 G C -2.958 171.623 174.900 -0.531 0.000 1.280 105 G CA -1.273 43.600 45.100 -0.378 0.000 0.992 105 G HN 0.384 nan 8.290 nan 0.000 0.512 106 P HA 0.404 nan 4.420 nan 0.000 0.268 106 P C 0.417 177.548 177.300 -0.281 0.000 1.204 106 P CA -0.200 62.628 63.100 -0.452 0.000 0.768 106 P CB 0.485 32.010 31.700 -0.292 0.000 0.842 107 L N 1.866 122.941 121.223 -0.248 0.000 2.453 107 L HA 0.238 4.578 4.340 -0.000 0.000 0.261 107 L C 0.687 177.258 176.870 -0.499 0.000 1.179 107 L CA 0.100 54.674 54.840 -0.442 0.000 0.813 107 L CB 0.463 42.119 42.059 -0.671 0.000 1.110 107 L HN 0.343 nan 8.230 nan 0.000 0.466 108 S N 0.477 115.843 115.700 -0.557 0.000 2.437 108 S HA 0.468 4.938 4.470 -0.000 0.000 0.305 108 S C -1.171 173.151 174.600 -0.463 0.000 1.109 108 S CA -0.578 57.415 58.200 -0.345 0.000 1.099 108 S CB 0.774 63.874 63.200 -0.167 0.000 1.004 108 S HN 0.323 nan 8.310 nan 0.000 0.475 109 W N 2.775 124.085 121.300 0.016 0.000 2.627 109 W HA 0.654 5.314 4.660 -0.000 0.000 0.339 109 W C -0.459 176.104 176.519 0.072 0.000 1.058 109 W CA -0.865 56.471 57.345 -0.016 0.000 1.223 109 W CB 0.861 30.277 29.460 -0.074 0.000 1.389 109 W HN 0.731 nan 8.180 nan 0.000 0.541 110 Y N -1.091 119.324 120.300 0.191 0.000 2.609 110 Y HA 0.792 5.342 4.550 -0.000 0.000 0.342 110 Y C -0.538 175.393 175.900 0.052 0.000 1.058 110 Y CA -1.876 56.267 58.100 0.071 0.000 1.055 110 Y CB 0.924 39.377 38.460 -0.011 0.000 1.292 110 Y HN 0.172 nan 8.280 nan 0.000 0.476 111 S N 1.987 117.747 115.700 0.101 0.000 2.513 111 S HA 0.153 4.623 4.470 -0.000 0.000 0.276 111 S C -1.080 173.581 174.600 0.101 0.000 1.254 111 S CA -0.639 57.570 58.200 0.015 0.000 1.053 111 S CB 0.426 63.636 63.200 0.016 0.000 0.958 111 S HN 0.669 nan 8.310 nan 0.000 0.491 112 D N 3.022 123.450 120.400 0.046 0.000 2.392 112 D HA 0.295 4.935 4.640 -0.000 0.000 0.228 112 D C -1.999 174.353 176.300 0.087 0.000 1.074 112 D CA -2.150 51.918 54.000 0.113 0.000 0.838 112 D CB 1.711 42.599 40.800 0.146 0.000 1.067 112 D HN 0.124 nan 8.370 nan 0.000 0.511 113 P HA 0.058 nan 4.420 nan 0.000 0.230 113 P C 1.230 178.603 177.300 0.123 0.000 1.158 113 P CA 0.372 63.547 63.100 0.124 0.000 0.769 113 P CB 0.324 32.136 31.700 0.187 0.000 0.807 114 G N -0.969 107.906 108.800 0.125 0.000 2.598 114 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.215 114 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.215 114 G C 0.429 175.396 174.900 0.112 0.000 1.131 114 G CA 0.128 45.297 45.100 0.116 0.000 0.785 114 G HN 0.220 nan 8.290 nan 0.000 0.539 115 L N 0.528 121.819 121.223 0.114 0.000 2.344 115 L HA 0.626 4.966 4.340 -0.000 0.000 0.272 115 L C 0.827 177.782 176.870 0.141 0.000 1.035 115 L CA -1.181 53.737 54.840 0.130 0.000 0.807 115 L CB 1.596 43.733 42.059 0.129 0.000 1.237 115 L HN 0.058 nan 8.230 nan 0.000 0.442 116 A N 1.398 124.328 122.820 0.182 0.000 2.507 116 A HA 0.546 4.866 4.320 -0.000 0.000 0.235 116 A C 0.607 178.338 177.584 0.245 0.000 1.070 116 A CA 0.786 52.954 52.037 0.217 0.000 0.768 116 A CB -0.137 19.015 19.000 0.254 0.000 1.011 116 A HN 1.065 nan 8.150 nan 0.000 0.502 117 G N -1.172 107.762 108.800 0.223 0.000 2.541 117 G HA2 0.250 4.210 3.960 -0.000 0.000 0.686 117 G HA3 0.250 4.210 3.960 -0.000 0.000 0.686 117 G C -0.592 174.342 174.900 0.056 0.000 1.286 117 G CA -0.526 44.672 45.100 0.163 0.000 0.894 117 G HN 1.542 nan 8.290 nan 0.000 0.575 118 V N 0.596 120.514 119.914 0.006 0.000 2.715 118 V HA 0.515 4.635 4.120 -0.000 0.000 0.299 118 V C 1.432 177.505 176.094 -0.035 0.000 1.054 118 V CA 0.686 62.982 62.300 -0.007 0.000 1.077 118 V CB 1.415 33.228 31.823 -0.016 0.000 0.972 118 V HN 1.322 nan 8.190 nan 0.000 0.484 119 S N 4.044 119.740 115.700 -0.007 0.000 2.617 119 S HA 0.462 4.932 4.470 -0.000 0.000 0.269 119 S C -0.228 174.358 174.600 -0.023 0.000 1.292 119 S CA -0.700 57.496 58.200 -0.005 0.000 1.010 119 S CB 0.433 63.651 63.200 0.031 0.000 0.944 119 S HN 0.526 nan 8.310 nan 0.000 0.536 120 L N 3.032 124.241 121.223 -0.024 0.000 2.483 120 L HA 0.238 4.577 4.340 -0.000 0.000 0.276 120 L C 0.871 177.740 176.870 -0.002 0.000 1.213 120 L CA 0.152 54.978 54.840 -0.025 0.000 0.843 120 L CB 0.845 42.897 42.059 -0.012 0.000 1.107 120 L HN 0.749 nan 8.230 nan 0.000 0.487 121 T N -0.054 114.495 114.554 -0.008 0.000 2.676 121 T HA 0.567 4.917 4.350 -0.000 0.000 0.269 121 T C 0.423 175.123 174.700 0.001 0.000 0.952 121 T CA 0.176 62.277 62.100 0.002 0.000 1.040 121 T CB 1.561 70.428 68.868 -0.003 0.000 1.352 121 T HN 0.857 nan 8.240 nan 0.000 0.554 122 G N -0.590 108.212 108.800 0.003 0.000 2.137 122 G HA2 0.136 4.096 3.960 -0.000 0.000 0.237 122 G HA3 0.136 4.096 3.960 -0.000 0.000 0.237 122 G C 0.973 175.879 174.900 0.009 0.000 1.002 122 G CA 0.716 45.818 45.100 0.003 0.000 0.702 122 G HN 1.847 nan 8.290 nan 0.000 0.515 123 G N -1.508 107.302 108.800 0.015 0.000 2.213 123 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.226 123 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.226 123 G C 0.562 175.477 174.900 0.025 0.000 0.992 123 G CA 0.182 45.293 45.100 0.019 0.000 0.632 123 G HN 1.366 nan 8.290 nan 0.000 0.511 124 L N 2.274 123.513 121.223 0.027 0.000 2.525 124 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 124 L C 1.199 178.098 176.870 0.049 0.000 1.218 124 L CA 0.045 54.906 54.840 0.035 0.000 0.878 124 L CB 0.591 42.672 42.059 0.037 0.000 1.127 124 L HN 0.232 nan 8.230 nan 0.000 0.492 125 S N 1.316 117.049 115.700 0.054 0.000 2.608 125 S HA 0.040 4.510 4.470 -0.000 0.000 0.261 125 S C -0.291 174.376 174.600 0.112 0.000 1.314 125 S CA -0.492 57.760 58.200 0.085 0.000 0.992 125 S CB 0.247 63.495 63.200 0.080 0.000 0.935 125 S HN 0.425 nan 8.310 nan 0.000 0.564 126 Y N 2.269 122.582 120.300 0.021 0.000 2.852 126 Y HA -0.097 4.453 4.550 -0.000 0.000 0.343 126 Y C 0.972 176.884 175.900 0.020 0.000 1.280 126 Y CA 0.590 58.706 58.100 0.027 0.000 1.604 126 Y CB -0.606 37.865 38.460 0.018 0.000 1.216 126 Y HN 0.749 nan 8.280 nan 0.000 0.541 127 K N 2.524 122.686 120.400 -0.397 0.000 3.048 127 K HA -0.344 3.976 4.320 -0.000 0.000 0.274 127 K C -0.044 176.449 176.600 -0.179 0.000 1.098 127 K CA 1.227 57.309 56.287 -0.342 0.000 0.807 127 K CB -1.022 31.079 32.500 -0.665 0.000 1.217 127 K HN 0.836 nan 8.250 nan 0.000 0.477 128 E N 2.069 122.240 120.200 -0.050 0.000 2.338 128 E HA 0.016 4.366 4.350 -0.000 0.000 0.272 128 E C -0.121 176.509 176.600 0.050 0.000 1.029 128 E CA -0.408 55.985 56.400 -0.013 0.000 0.872 128 E CB 0.652 30.362 29.700 0.016 0.000 1.015 128 E HN 0.173 nan 8.360 nan 0.000 0.417 129 D N 2.355 122.780 120.400 0.041 0.000 2.229 129 D HA 0.334 4.974 4.640 -0.000 0.000 0.249 129 D C -0.733 175.615 176.300 0.079 0.000 1.027 129 D CA -0.464 53.601 54.000 0.110 0.000 0.923 129 D CB 1.950 42.816 40.800 0.109 0.000 1.174 129 D HN 0.249 nan 8.370 nan 0.000 0.443 130 T N -0.730 113.895 114.554 0.118 0.000 2.923 130 T HA 0.337 4.687 4.350 -0.000 0.000 0.311 130 T C 0.051 174.839 174.700 0.147 0.000 1.183 130 T CA -0.780 61.380 62.100 0.100 0.000 1.020 130 T CB 1.203 70.125 68.868 0.090 0.000 1.165 130 T HN 0.380 nan 8.240 nan 0.000 0.482 131 K N 1.324 121.783 120.400 0.099 0.000 2.400 131 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 131 K C 0.209 176.907 176.600 0.164 0.000 1.033 131 K CA 0.497 56.857 56.287 0.122 0.000 1.021 131 K CB 0.369 32.888 32.500 0.031 0.000 0.808 131 K HN 0.554 nan 8.250 nan 0.000 0.505 132 E N 0.960 121.230 120.200 0.116 0.000 2.266 132 E HA 0.417 4.767 4.350 -0.000 0.000 0.268 132 E C -1.054 175.566 176.600 0.033 0.000 0.879 132 E CA -0.583 55.861 56.400 0.073 0.000 0.762 132 E CB 2.277 32.004 29.700 0.045 0.000 1.199 132 E HN -0.047 nan 8.360 nan 0.000 0.422 133 L N 1.568 122.781 121.223 -0.018 0.000 2.381 133 L HA 0.619 4.959 4.340 -0.000 0.000 0.268 133 L C -0.851 175.965 176.870 -0.091 0.000 0.997 133 L CA -1.200 53.594 54.840 -0.077 0.000 0.818 133 L CB 2.013 43.975 42.059 -0.162 0.000 1.310 133 L HN 0.241 nan 8.230 nan 0.000 0.416 134 V N 2.822 122.679 119.914 -0.094 0.000 2.448 134 V HA 0.380 4.500 4.120 -0.000 0.000 0.295 134 V C -0.137 175.879 176.094 -0.129 0.000 1.025 134 V CA -0.702 61.540 62.300 -0.097 0.000 0.859 134 V CB 2.358 34.145 31.823 -0.060 0.000 0.988 134 V HN 0.427 nan 8.190 nan 0.000 0.431 135 V N 4.711 124.526 119.914 -0.164 0.000 2.385 135 V HA 0.356 4.476 4.120 -0.000 0.000 0.269 135 V C 1.180 177.210 176.094 -0.107 0.000 1.043 135 V CA 0.542 62.721 62.300 -0.203 0.000 0.906 135 V CB 0.980 32.590 31.823 -0.355 0.000 0.995 135 V HN 1.063 nan 8.190 nan 0.000 0.467 136 A N 5.589 128.373 122.820 -0.060 0.000 1.897 136 A HA 0.063 4.383 4.320 -0.000 0.000 0.215 136 A C 1.144 178.737 177.584 0.015 0.000 1.181 136 A CA 1.022 53.047 52.037 -0.020 0.000 0.620 136 A CB 0.016 19.010 19.000 -0.011 0.000 0.821 136 A HN 0.583 nan 8.150 nan 0.000 0.443 137 K N 0.550 120.990 120.400 0.067 0.000 2.185 137 K HA 0.592 4.912 4.320 -0.000 0.000 0.269 137 K C -0.280 176.425 176.600 0.175 0.000 0.987 137 K CA -0.126 56.224 56.287 0.105 0.000 0.865 137 K CB 1.224 33.784 32.500 0.101 0.000 1.090 137 K HN 0.264 nan 8.250 nan 0.000 0.450 138 A N 1.848 124.738 122.820 0.117 0.000 2.540 138 A HA 0.509 4.829 4.320 -0.000 0.000 0.239 138 A C 0.627 178.322 177.584 0.185 0.000 1.061 138 A CA 0.972 53.095 52.037 0.144 0.000 0.758 138 A CB -0.083 18.985 19.000 0.114 0.000 0.991 138 A HN 0.782 nan 8.150 nan 0.000 0.502 139 G N -0.336 108.629 108.800 0.275 0.000 2.322 139 G HA2 0.479 4.439 3.960 -0.000 0.000 0.295 139 G HA3 0.479 4.439 3.960 -0.000 0.000 0.295 139 G C -1.445 173.592 174.900 0.228 0.000 1.369 139 G CA -0.311 44.855 45.100 0.110 0.000 0.821 139 G HN 1.085 nan 8.290 nan 0.000 0.536 140 V N 0.602 120.538 119.914 0.037 0.000 2.439 140 V HA 0.610 4.730 4.120 -0.000 0.000 0.282 140 V C -0.940 175.119 176.094 -0.059 0.000 1.039 140 V CA -0.360 62.009 62.300 0.115 0.000 0.913 140 V CB 0.763 32.633 31.823 0.078 0.000 0.983 140 V HN 0.559 nan 8.190 nan 0.000 0.460 141 Y N 2.986 123.347 120.300 0.102 0.000 2.409 141 Y HA 0.434 4.984 4.550 -0.000 0.000 0.343 141 Y C -0.373 175.644 175.900 0.195 0.000 0.973 141 Y CA -1.082 57.093 58.100 0.125 0.000 1.064 141 Y CB 1.516 39.990 38.460 0.024 0.000 1.207 141 Y HN 0.631 nan 8.280 nan 0.000 0.452 142 Y N 3.148 123.650 120.300 0.336 0.000 2.436 142 Y HA 0.516 5.066 4.550 -0.000 0.000 0.343 142 Y C -0.851 175.196 175.900 0.245 0.000 1.008 142 Y CA -0.543 57.724 58.100 0.279 0.000 1.241 142 Y CB 0.318 38.955 38.460 0.296 0.000 1.153 142 Y HN 0.357 nan 8.280 nan 0.000 0.521 143 V N 8.776 128.476 119.914 -0.356 0.000 2.495 143 V HA 0.442 4.562 4.120 -0.000 0.000 0.298 143 V C -0.621 175.098 176.094 -0.624 0.000 1.031 143 V CA -0.811 61.228 62.300 -0.433 0.000 0.871 143 V CB 0.895 32.477 31.823 -0.403 0.000 0.988 143 V HN 0.637 nan 8.190 nan 0.000 0.432 144 F N 2.452 122.081 119.950 -0.535 0.000 2.603 144 F HA 0.849 5.376 4.527 -0.000 0.000 0.317 144 F C -1.376 174.099 175.800 -0.542 0.000 1.066 144 F CA -2.008 55.600 58.000 -0.652 0.000 0.941 144 F CB 1.459 40.113 39.000 -0.576 0.000 1.291 144 F HN 0.298 nan 8.300 nan 0.000 0.472 145 F N 1.460 121.259 119.950 -0.252 0.000 2.508 145 F HA 0.504 5.031 4.527 -0.000 0.000 0.325 145 F C 0.046 175.741 175.800 -0.175 0.000 1.090 145 F CA -0.775 57.124 58.000 -0.168 0.000 0.945 145 F CB 2.197 41.096 39.000 -0.170 0.000 1.156 145 F HN 0.734 nan 8.300 nan 0.000 0.463 149 L N 3.160 124.501 121.223 0.196 0.000 2.323 149 L HA 0.727 5.067 4.340 -0.000 0.000 0.265 149 L C -0.405 176.718 176.870 0.421 0.000 1.012 149 L CA -0.714 54.289 54.840 0.272 0.000 0.820 149 L CB 1.903 44.099 42.059 0.229 0.000 1.334 149 L HN 0.555 nan 8.230 nan 0.000 0.427 150 R N 0.559 121.301 120.500 0.403 0.000 2.698 150 R HA 0.562 4.902 4.340 -0.000 0.000 0.275 150 R C -1.127 175.047 176.300 -0.210 0.000 1.001 150 R CA -0.942 55.257 56.100 0.164 0.000 0.896 150 R CB 1.585 31.923 30.300 0.064 0.000 1.218 150 R HN 0.497 nan 8.270 nan 0.000 0.462 151 R N 2.555 122.518 120.500 -0.896 0.000 2.242 151 R HA 0.111 4.451 4.340 -0.000 0.000 0.334 151 R C 0.746 176.734 176.300 -0.519 0.000 1.071 151 R CA -0.012 55.341 56.100 -1.244 0.000 0.922 151 R CB 1.062 30.480 30.300 -1.469 0.000 1.023 151 R HN 0.701 nan 8.270 nan 0.000 0.458 152 V N 2.237 121.949 119.914 -0.337 0.000 3.307 152 V HA 0.149 4.269 4.120 -0.000 0.000 0.253 152 V C 0.469 176.475 176.094 -0.146 0.000 1.149 152 V CA 0.133 62.329 62.300 -0.174 0.000 1.112 152 V CB 0.703 32.475 31.823 -0.086 0.000 0.777 152 V HN 0.265 nan 8.190 nan 0.000 0.464 153 V N 2.712 122.526 119.914 -0.167 0.000 2.318 153 V HA 0.748 4.868 4.120 -0.000 0.000 0.271 153 V C 0.903 176.920 176.094 -0.128 0.000 1.030 153 V CA -0.344 61.892 62.300 -0.107 0.000 0.844 153 V CB 0.335 32.127 31.823 -0.051 0.000 1.015 153 V HN 0.526 nan 8.190 nan 0.000 0.460 154 A N 4.057 126.817 122.820 -0.100 0.000 2.567 154 A HA 0.471 4.791 4.320 -0.000 0.000 0.240 154 A C 1.549 179.096 177.584 -0.062 0.000 1.053 154 A CA 0.760 52.743 52.037 -0.090 0.000 0.755 154 A CB -0.411 18.552 19.000 -0.062 0.000 0.978 154 A HN 2.190 nan 8.150 nan 0.000 0.507 155 G N 1.641 110.407 108.800 -0.058 0.000 2.143 155 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.248 155 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.248 155 G C -0.110 174.791 174.900 0.003 0.000 0.991 155 G CA 0.766 45.854 45.100 -0.019 0.000 0.689 155 G HN 0.973 nan 8.290 nan 0.000 0.522 156 E N -1.367 118.828 120.200 -0.007 0.000 2.408 156 E HA 0.610 4.960 4.350 -0.000 0.000 0.275 156 E C 0.212 176.881 176.600 0.115 0.000 0.935 156 E CA -0.281 56.147 56.400 0.047 0.000 0.775 156 E CB 2.103 31.826 29.700 0.037 0.000 1.277 156 E HN 1.635 nan 8.360 nan 0.000 0.455 157 G N 0.869 109.795 108.800 0.209 0.000 2.785 157 G HA2 0.164 4.124 3.960 -0.000 0.000 0.686 157 G HA3 0.164 4.124 3.960 -0.000 0.000 0.686 157 G C -0.538 174.612 174.900 0.418 0.000 1.155 157 G CA -0.330 44.999 45.100 0.382 0.000 0.760 157 G HN 0.875 nan 8.290 nan 0.000 0.624 158 S N 0.309 116.129 115.700 0.201 0.000 2.636 158 S HA 1.125 5.594 4.470 -0.000 0.000 0.266 158 S C 0.507 175.069 174.600 -0.063 0.000 1.147 158 S CA 0.503 58.736 58.200 0.054 0.000 0.815 158 S CB 1.414 64.655 63.200 0.068 0.000 1.119 158 S HN 3.221 nan 8.310 nan 0.000 0.470 159 G N 0.327 109.060 108.800 -0.111 0.000 2.265 159 G HA2 0.375 4.335 3.960 -0.000 0.000 0.246 159 G HA3 0.375 4.335 3.960 -0.000 0.000 0.246 159 G C -0.958 173.842 174.900 -0.166 0.000 1.299 159 G CA -0.181 44.850 45.100 -0.114 0.000 1.117 159 G HN 1.563 nan 8.290 nan 0.000 0.485 160 S N -1.528 114.085 115.700 -0.145 0.000 2.570 160 S HA 0.785 5.255 4.470 -0.000 0.000 0.286 160 S C -0.628 173.889 174.600 -0.138 0.000 1.099 160 S CA -0.440 57.673 58.200 -0.146 0.000 0.913 160 S CB 2.129 65.277 63.200 -0.087 0.000 1.085 160 S HN 1.269 nan 8.310 nan 0.000 0.480 161 V N 1.948 121.774 119.914 -0.145 0.000 2.540 161 V HA 0.656 4.776 4.120 -0.000 0.000 0.302 161 V C -0.394 175.648 176.094 -0.087 0.000 1.035 161 V CA -0.540 61.691 62.300 -0.115 0.000 0.873 161 V CB 1.908 33.641 31.823 -0.150 0.000 0.992 161 V HN 0.864 nan 8.190 nan 0.000 0.428 162 S N 4.751 120.423 115.700 -0.047 0.000 2.532 162 S HA 0.797 5.267 4.470 -0.000 0.000 0.301 162 S C -0.746 173.809 174.600 -0.074 0.000 1.083 162 S CA -0.610 57.570 58.200 -0.033 0.000 1.025 162 S CB 1.611 64.832 63.200 0.035 0.000 1.056 162 S HN 0.514 nan 8.310 nan 0.000 0.494 163 L N 1.864 123.004 121.223 -0.139 0.000 2.346 163 L HA 0.878 5.218 4.340 -0.000 0.000 0.274 163 L C -0.387 176.424 176.870 -0.098 0.000 1.007 163 L CA -0.792 53.884 54.840 -0.274 0.000 0.818 163 L CB 1.800 43.392 42.059 -0.778 0.000 1.284 163 L HN 0.754 nan 8.230 nan 0.000 0.424 164 A N 3.066 125.879 122.820 -0.011 0.000 2.402 164 A HA 0.572 4.892 4.320 -0.000 0.000 0.291 164 A C -1.277 176.299 177.584 -0.013 0.000 1.051 164 A CA -0.496 51.555 52.037 0.023 0.000 0.716 164 A CB 1.541 20.474 19.000 -0.112 0.000 1.223 164 A HN 0.562 nan 8.150 nan 0.000 0.425 165 L N 3.845 125.135 121.223 0.112 0.000 2.418 165 L HA 0.372 4.712 4.340 -0.000 0.000 0.274 165 L C -0.539 176.153 176.870 -0.295 0.000 1.135 165 L CA 0.604 55.442 54.840 -0.003 0.000 0.870 165 L CB -0.065 41.931 42.059 -0.104 0.000 1.154 165 L HN 0.664 nan 8.230 nan 0.000 0.462 166 H N 5.901 124.993 119.070 0.038 0.000 2.466 166 H HA 0.385 4.941 4.556 -0.000 0.000 0.338 166 H C -0.124 175.184 175.328 -0.033 0.000 1.091 166 H CA -0.676 55.355 56.048 -0.027 0.000 1.207 166 H CB 1.455 31.157 29.762 -0.101 0.000 1.466 166 H HN 0.592 nan 8.280 nan 0.000 0.493 177 A N 0.993 123.846 122.820 0.054 0.000 2.608 177 A HA 0.370 4.690 4.320 -0.000 0.000 0.246 177 A C 1.575 179.114 177.584 -0.074 0.000 0.998 177 A CA 1.196 53.185 52.037 -0.079 0.000 0.796 177 A CB -0.359 18.556 19.000 -0.141 0.000 0.895 177 A HN 2.027 nan 8.150 nan 0.000 0.508 178 A N 2.590 125.347 122.820 -0.104 0.000 1.892 178 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 178 A C 0.914 178.425 177.584 -0.122 0.000 1.188 178 A CA 2.057 54.034 52.037 -0.100 0.000 0.631 178 A CB -0.282 18.644 19.000 -0.122 0.000 0.822 178 A HN 1.841 nan 8.150 nan 0.000 0.447 179 L N -2.974 118.157 121.223 -0.154 0.000 2.493 179 L HA 0.725 5.065 4.340 -0.000 0.000 0.265 179 L C -0.789 176.062 176.870 -0.032 0.000 0.954 179 L CA 0.134 54.863 54.840 -0.184 0.000 0.844 179 L CB 1.736 43.531 42.059 -0.439 0.000 1.302 179 L HN 0.442 nan 8.230 nan 0.000 0.405 180 A N 5.019 127.866 122.820 0.043 0.000 2.515 180 A HA 0.843 5.163 4.320 -0.000 0.000 0.298 180 A C -2.114 175.561 177.584 0.150 0.000 1.059 180 A CA -0.538 51.582 52.037 0.137 0.000 0.698 180 A CB 1.727 20.757 19.000 0.050 0.000 1.289 180 A HN 0.866 nan 8.150 nan 0.000 0.404 181 L N 1.731 123.043 121.223 0.150 0.000 2.438 181 L HA 0.652 4.992 4.340 -0.000 0.000 0.270 181 L C -1.191 175.679 176.870 0.000 0.000 0.972 181 L CA -0.161 54.727 54.840 0.080 0.000 0.831 181 L CB 2.256 44.379 42.059 0.107 0.000 1.273 181 L HN 0.781 nan 8.230 nan 0.000 0.405 182 T N 3.738 118.290 114.554 -0.005 0.000 2.807 182 T HA 0.560 4.910 4.350 -0.000 0.000 0.279 182 T C -0.589 174.084 174.700 -0.046 0.000 0.993 182 T CA -0.330 61.751 62.100 -0.031 0.000 0.970 182 T CB 2.076 70.933 68.868 -0.019 0.000 0.950 182 T HN 0.288 nan 8.240 nan 0.000 0.441 183 V N 3.555 123.420 119.914 -0.081 0.000 2.448 183 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 183 V C -0.369 175.645 176.094 -0.133 0.000 1.025 183 V CA -1.032 61.212 62.300 -0.094 0.000 0.859 183 V CB 1.902 33.655 31.823 -0.116 0.000 0.988 183 V HN 0.826 nan 8.190 nan 0.000 0.431 184 D N 4.330 124.664 120.400 -0.111 0.000 2.304 184 D HA 0.432 5.072 4.640 -0.000 0.000 0.250 184 D C -0.366 175.798 176.300 -0.226 0.000 1.107 184 D CA 0.060 53.976 54.000 -0.139 0.000 0.885 184 D CB 1.869 42.624 40.800 -0.075 0.000 1.192 184 D HN 0.319 nan 8.370 nan 0.000 0.436 185 L N 4.109 125.137 121.223 -0.325 0.000 2.280 185 L HA 0.317 4.657 4.340 -0.000 0.000 0.287 185 L C -2.094 174.670 176.870 -0.176 0.000 1.023 185 L CA -1.923 52.598 54.840 -0.532 0.000 0.819 185 L CB 1.378 42.743 42.059 -1.157 0.000 1.212 185 L HN 0.079 nan 8.230 nan 0.000 0.420 186 P HA 0.149 nan 4.420 nan 0.000 0.264 186 P C -2.515 174.930 177.300 0.241 0.000 1.193 186 P CA -0.882 62.299 63.100 0.135 0.000 0.763 186 P CB 0.029 31.835 31.700 0.176 0.000 0.810 194 N N 0.148 118.884 118.700 0.060 0.000 2.275 194 N HA 0.183 4.923 4.740 -0.000 0.000 0.236 194 N C -0.996 174.500 175.510 -0.024 0.000 1.154 194 N CA 0.144 53.147 53.050 -0.078 0.000 0.866 194 N CB 1.311 39.713 38.487 -0.141 0.000 1.093 194 N HN 0.276 nan 8.380 nan 0.000 0.515 195 S N -0.175 115.669 115.700 0.239 0.000 2.595 195 S HA 0.886 5.356 4.470 -0.000 0.000 0.281 195 S C -0.974 173.890 174.600 0.440 0.000 1.117 195 S CA -0.641 57.763 58.200 0.341 0.000 0.873 195 S CB 2.575 65.894 63.200 0.200 0.000 1.108 195 S HN 0.242 nan 8.310 nan 0.000 0.477 196 A N 1.393 124.448 122.820 0.392 0.000 2.572 196 A HA 0.885 5.205 4.320 -0.000 0.000 0.295 196 A C -1.950 175.795 177.584 0.268 0.000 1.072 196 A CA -0.533 51.642 52.037 0.229 0.000 0.691 196 A CB 1.253 20.248 19.000 -0.008 0.000 1.291 196 A HN 0.754 nan 8.150 nan 0.000 0.404 197 F N 0.376 120.366 119.950 0.068 0.000 2.608 197 F HA 0.713 5.240 4.527 0.000 0.000 0.309 197 F C 0.055 175.904 175.800 0.082 0.000 1.103 197 F CA 0.415 58.465 58.000 0.084 0.000 0.954 197 F CB 2.171 41.226 39.000 0.090 0.000 1.267 197 F HN 1.102 nan 8.300 nan 0.000 0.444 198 G N 3.452 111.852 108.800 -0.668 0.000 2.704 198 G HA2 0.609 4.569 3.960 -0.000 0.000 0.293 198 G HA3 0.609 4.569 3.960 -0.000 0.000 0.293 198 G C -2.631 171.995 174.900 -0.457 0.000 1.421 198 G CA -0.734 44.160 45.100 -0.342 0.000 0.870 198 G HN 0.717 nan 8.290 nan 0.000 0.492 199 F N 0.156 119.992 119.950 -0.189 0.000 2.591 199 F HA 0.782 5.309 4.527 -0.000 0.000 0.309 199 F C -0.884 174.952 175.800 0.060 0.000 1.098 199 F CA -0.732 57.243 58.000 -0.041 0.000 0.937 199 F CB 2.772 41.822 39.000 0.083 0.000 1.250 199 F HN 0.622 nan 8.300 nan 0.000 0.447 200 Q N 3.151 122.730 119.800 -0.369 0.000 2.320 200 Q HA 0.673 5.013 4.340 -0.000 0.000 0.272 200 Q C -1.501 174.255 176.000 -0.406 0.000 1.023 200 Q CA -0.517 55.205 55.803 -0.134 0.000 0.855 200 Q CB 2.351 31.079 28.738 -0.017 0.000 1.367 200 Q HN 1.037 nan 8.270 nan 0.000 0.406 201 G N 2.105 110.825 108.800 -0.134 0.000 2.605 201 G HA2 0.908 4.868 3.960 -0.000 0.000 0.296 201 G HA3 0.908 4.868 3.960 -0.000 0.000 0.296 201 G C -1.556 173.202 174.900 -0.236 0.000 1.304 201 G CA -0.783 44.128 45.100 -0.314 0.000 0.941 201 G HN 0.797 nan 8.290 nan 0.000 0.475 202 R N -0.680 119.549 120.500 -0.450 0.000 2.728 202 R HA 0.437 4.777 4.340 -0.000 0.000 0.274 202 R C -1.668 174.575 176.300 -0.094 0.000 1.032 202 R CA -1.023 54.997 56.100 -0.134 0.000 0.866 202 R CB 0.726 30.989 30.300 -0.063 0.000 1.263 202 R HN 0.382 nan 8.270 nan 0.000 0.475 203 L N 2.258 123.554 121.223 0.122 0.000 2.360 203 L HA 0.372 4.712 4.340 -0.000 0.000 0.276 203 L C -0.420 176.503 176.870 0.088 0.000 1.121 203 L CA -0.220 54.714 54.840 0.157 0.000 0.845 203 L CB 0.480 42.649 42.059 0.183 0.000 1.143 203 L HN 0.341 nan 8.230 nan 0.000 0.452 204 L N 2.760 124.046 121.223 0.104 0.000 2.386 204 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 204 L C -0.513 176.473 176.870 0.193 0.000 0.993 204 L CA -0.984 53.911 54.840 0.091 0.000 0.819 204 L CB 1.850 43.904 42.059 -0.009 0.000 1.294 204 L HN 0.465 nan 8.230 nan 0.000 0.414 205 H N 3.969 123.078 119.070 0.065 0.000 2.742 205 H HA 0.507 5.063 4.556 -0.000 0.000 0.302 205 H C -1.293 174.079 175.328 0.073 0.000 1.069 205 H CA -0.065 56.032 56.048 0.081 0.000 1.446 205 H CB 0.521 30.311 29.762 0.047 0.000 1.462 205 H HN 0.367 nan 8.280 nan 0.000 0.499 206 L N 4.661 125.814 121.223 -0.117 0.000 2.349 206 L HA 0.344 4.683 4.340 -0.000 0.000 0.278 206 L C 0.221 176.934 176.870 -0.262 0.000 0.996 206 L CA -0.758 53.941 54.840 -0.235 0.000 0.825 206 L CB 1.870 43.819 42.059 -0.184 0.000 1.243 206 L HN 0.552 nan 8.230 nan 0.000 0.412 207 S N 1.605 117.104 115.700 -0.334 0.000 2.593 207 S HA 0.443 4.913 4.470 -0.000 0.000 0.269 207 S C 0.496 175.053 174.600 -0.073 0.000 1.334 207 S CA -0.622 57.474 58.200 -0.173 0.000 1.015 207 S CB 1.293 64.407 63.200 -0.144 0.000 0.912 207 S HN 0.699 nan 8.310 nan 0.000 0.541 208 A N 1.057 123.865 122.820 -0.019 0.000 2.546 208 A HA 0.465 4.785 4.320 -0.000 0.000 0.243 208 A C 1.478 179.044 177.584 -0.030 0.000 1.063 208 A CA 0.297 52.329 52.037 -0.009 0.000 0.757 208 A CB -1.191 17.814 19.000 0.008 0.000 0.991 208 A HN 1.818 nan 8.150 nan 0.000 0.503 209 G N 0.882 109.659 108.800 -0.039 0.000 2.159 209 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.256 209 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.256 209 G C 0.300 175.163 174.900 -0.061 0.000 0.977 209 G CA 0.595 45.669 45.100 -0.044 0.000 0.652 209 G HN 1.291 nan 8.290 nan 0.000 0.531 210 Q N 0.607 120.355 119.800 -0.086 0.000 2.271 210 Q HA 0.501 4.841 4.340 -0.000 0.000 0.273 210 Q C 0.693 176.633 176.000 -0.100 0.000 1.051 210 Q CA 0.032 55.776 55.803 -0.100 0.000 0.901 210 Q CB 0.273 28.929 28.738 -0.137 0.000 1.174 210 Q HN 0.511 nan 8.270 nan 0.000 0.385 211 R N 3.375 123.833 120.500 -0.070 0.000 2.410 211 R HA 0.455 4.795 4.340 -0.000 0.000 0.288 211 R C -1.152 175.116 176.300 -0.054 0.000 1.051 211 R CA -0.500 55.567 56.100 -0.055 0.000 1.021 211 R CB 0.502 30.787 30.300 -0.026 0.000 1.032 211 R HN 0.515 nan 8.270 nan 0.000 0.481 212 L N 1.934 123.125 121.223 -0.054 0.000 2.401 212 L HA 0.643 4.983 4.340 -0.000 0.000 0.266 212 L C -0.057 176.827 176.870 0.023 0.000 0.991 212 L CA -0.352 54.461 54.840 -0.046 0.000 0.818 212 L CB 2.029 44.007 42.059 -0.136 0.000 1.321 212 L HN 0.834 nan 8.230 nan 0.000 0.413 213 G N 1.205 110.067 108.800 0.104 0.000 2.619 213 G HA2 0.679 4.639 3.960 -0.000 0.000 0.296 213 G HA3 0.679 4.639 3.960 -0.000 0.000 0.296 213 G C -1.886 173.194 174.900 0.301 0.000 1.334 213 G CA -0.498 44.734 45.100 0.220 0.000 0.934 213 G HN 0.278 nan 8.290 nan 0.000 0.476 214 V N 1.392 121.548 119.914 0.403 0.000 2.444 214 V HA 0.418 4.538 4.120 -0.000 0.000 0.294 214 V C -0.851 175.444 176.094 0.335 0.000 1.022 214 V CA -0.874 61.670 62.300 0.407 0.000 0.850 214 V CB 1.232 33.368 31.823 0.522 0.000 0.992 214 V HN 0.764 nan 8.190 nan 0.000 0.426 215 H N 3.421 122.549 119.070 0.098 0.000 2.463 215 H HA 0.699 5.255 4.556 -0.000 0.000 0.332 215 H C -0.390 174.838 175.328 -0.168 0.000 1.127 215 H CA -0.422 55.612 56.048 -0.023 0.000 1.238 215 H CB 1.767 31.596 29.762 0.112 0.000 1.478 215 H HN 0.644 nan 8.280 nan 0.000 0.499 216 L N 3.491 124.563 121.223 -0.251 0.000 2.325 216 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 216 L C -0.979 175.595 176.870 -0.493 0.000 1.023 216 L CA -0.528 54.147 54.840 -0.276 0.000 0.811 216 L CB 0.717 42.632 42.059 -0.239 0.000 1.249 216 L HN 0.644 nan 8.230 nan 0.000 0.431 217 H N 2.728 121.784 119.070 -0.024 0.000 2.759 217 H HA 0.492 5.048 4.556 -0.000 0.000 0.354 217 H C -0.974 174.325 175.328 -0.049 0.000 1.074 217 H CA -0.434 55.602 56.048 -0.020 0.000 1.226 217 H CB 2.292 32.059 29.762 0.007 0.000 1.648 217 H HN 0.697 nan 8.280 nan 0.000 0.529 218 T N 1.079 115.673 114.554 0.067 0.000 2.626 218 T HA 0.361 4.710 4.350 -0.000 0.000 0.299 218 T C -1.013 173.681 174.700 -0.011 0.000 1.181 218 T CA -0.546 61.554 62.100 0.001 0.000 1.053 218 T CB 1.844 70.679 68.868 -0.055 0.000 1.566 218 T HN 0.638 nan 8.240 nan 0.000 0.486 219 E N -0.546 119.624 120.200 -0.051 0.000 2.370 219 E HA 0.671 5.021 4.350 -0.000 0.000 0.259 219 E C 0.977 177.495 176.600 -0.137 0.000 0.947 219 E CA -0.443 55.917 56.400 -0.067 0.000 0.809 219 E CB 1.517 31.186 29.700 -0.052 0.000 1.300 219 E HN 0.633 nan 8.360 nan 0.000 0.419 220 A N 0.775 123.489 122.820 -0.177 0.000 1.892 220 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 220 A C 2.004 179.328 177.584 -0.433 0.000 1.188 220 A CA 1.881 53.672 52.037 -0.409 0.000 0.631 220 A CB -0.438 18.433 19.000 -0.215 0.000 0.822 220 A HN 0.582 nan 8.150 nan 0.000 0.447 221 R N -0.880 119.532 120.500 -0.148 0.000 2.091 221 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 221 R C 2.389 178.706 176.300 0.029 0.000 1.136 221 R CA 1.383 57.469 56.100 -0.024 0.000 0.959 221 R CB -0.337 29.973 30.300 0.016 0.000 0.856 221 R HN 0.533 nan 8.270 nan 0.000 0.437 222 A N 0.467 123.278 122.820 -0.015 0.000 1.897 222 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 222 A C 2.083 179.723 177.584 0.094 0.000 1.181 222 A CA 1.129 53.191 52.037 0.042 0.000 0.620 222 A CB -0.424 18.510 19.000 -0.110 0.000 0.821 222 A HN 0.291 nan 8.150 nan 0.000 0.443 223 R N -1.141 119.329 120.500 -0.051 0.000 2.120 223 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 223 R C 1.406 177.756 176.300 0.082 0.000 1.123 223 R CA 1.563 57.640 56.100 -0.037 0.000 0.975 223 R CB -0.283 29.924 30.300 -0.155 0.000 0.866 223 R HN 0.594 nan 8.270 nan 0.000 0.446 224 H N -1.414 117.709 119.070 0.087 0.000 2.548 224 H HA 0.220 4.776 4.556 -0.000 0.000 0.265 224 H C 0.870 176.240 175.328 0.070 0.000 0.969 224 H CA 0.860 56.947 56.048 0.065 0.000 1.155 224 H CB 0.870 30.661 29.762 0.049 0.000 1.394 224 H HN 0.391 nan 8.280 nan 0.000 0.570 225 A N -1.288 121.664 122.820 0.220 0.000 2.263 225 A HA 0.231 4.551 4.320 -0.000 0.000 0.200 225 A C -0.325 177.274 177.584 0.025 0.000 1.428 225 A CA -0.316 51.791 52.037 0.116 0.000 1.050 225 A CB 0.439 19.510 19.000 0.119 0.000 1.226 225 A HN 0.121 nan 8.150 nan 0.000 0.501 226 W N 0.245 121.558 121.300 0.021 0.000 2.719 226 W HA 0.727 5.387 4.660 0.000 0.000 0.352 226 W C 0.045 176.566 176.519 0.004 0.000 1.085 226 W CA -0.239 57.113 57.345 0.011 0.000 1.187 226 W CB 1.115 30.577 29.460 0.003 0.000 1.417 226 W HN 0.109 nan 8.180 nan 0.000 0.557 227 Q N 0.856 120.809 119.800 0.255 0.000 2.501 227 Q HA 0.513 4.853 4.340 -0.000 0.000 0.288 227 Q C -1.112 174.972 176.000 0.139 0.000 1.051 227 Q CA -1.288 54.600 55.803 0.142 0.000 0.788 227 Q CB 2.503 31.285 28.738 0.073 0.000 1.469 227 Q HN 0.289 nan 8.270 nan 0.000 0.416 228 L N 1.496 122.761 121.223 0.069 0.000 2.410 228 L HA 0.184 4.523 4.340 -0.000 0.000 0.273 228 L C 0.152 177.061 176.870 0.064 0.000 1.144 228 L CA -0.101 54.770 54.840 0.052 0.000 0.863 228 L CB 0.298 42.349 42.059 -0.012 0.000 1.140 228 L HN 0.575 nan 8.230 nan 0.000 0.463 229 T N 2.998 117.607 114.554 0.092 0.000 2.934 229 T HA -0.036 4.314 4.350 -0.000 0.000 0.306 229 T C 0.247 174.990 174.700 0.072 0.000 1.042 229 T CA -0.065 62.088 62.100 0.089 0.000 1.145 229 T CB 0.347 69.287 68.868 0.120 0.000 0.982 229 T HN 0.514 nan 8.240 nan 0.000 0.544 230 Q N 1.045 120.883 119.800 0.063 0.000 2.289 230 Q HA 0.347 4.687 4.340 -0.000 0.000 0.273 230 Q C 1.339 177.388 176.000 0.082 0.000 1.029 230 Q CA 0.799 56.639 55.803 0.061 0.000 0.896 230 Q CB 0.335 29.104 28.738 0.051 0.000 1.182 230 Q HN 1.071 nan 8.270 nan 0.000 0.385 231 G N 2.393 111.247 108.800 0.090 0.000 2.184 231 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 231 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 231 G C 0.438 175.405 174.900 0.112 0.000 0.975 231 G CA 0.321 45.486 45.100 0.109 0.000 0.642 231 G HN 0.751 nan 8.290 nan 0.000 0.536 232 A N -0.522 122.366 122.820 0.114 0.000 2.470 232 A HA 0.642 4.962 4.320 -0.000 0.000 0.251 232 A C 0.874 178.549 177.584 0.152 0.000 1.245 232 A CA 1.274 53.406 52.037 0.158 0.000 0.932 232 A CB 0.433 19.542 19.000 0.182 0.000 1.037 232 A HN 0.575 nan 8.150 nan 0.000 0.522 233 T N 0.982 115.598 114.554 0.104 0.000 2.743 233 T HA 0.539 4.889 4.350 -0.000 0.000 0.292 233 T C -0.671 174.176 174.700 0.245 0.000 0.972 233 T CA -0.079 62.085 62.100 0.106 0.000 0.967 233 T CB 1.189 70.043 68.868 -0.023 0.000 0.926 233 T HN 0.020 nan 8.240 nan 0.000 0.459 234 V N 4.427 124.542 119.914 0.335 0.000 2.789 234 V HA 0.563 4.683 4.120 -0.000 0.000 0.311 234 V C -0.873 175.360 176.094 0.233 0.000 1.073 234 V CA -1.032 61.471 62.300 0.338 0.000 0.921 234 V CB 2.166 34.184 31.823 0.326 0.000 1.009 234 V HN 0.685 nan 8.190 nan 0.000 0.426 235 L N 3.781 124.923 121.223 -0.134 0.000 2.298 235 L HA 0.923 5.263 4.340 -0.000 0.000 0.284 235 L C 0.263 176.733 176.870 -0.666 0.000 1.013 235 L CA 0.261 54.808 54.840 -0.488 0.000 0.824 235 L CB 1.146 42.599 42.059 -1.009 0.000 1.221 235 L HN 0.758 nan 8.230 nan 0.000 0.418 236 G N 5.257 113.403 108.800 -1.090 0.000 2.388 236 G HA2 0.655 4.615 3.960 -0.000 0.000 0.330 236 G HA3 0.655 4.615 3.960 -0.000 0.000 0.330 236 G C -1.610 172.875 174.900 -0.691 0.000 1.142 236 G CA -0.488 43.927 45.100 -1.141 0.000 0.908 236 G HN 0.499 nan 8.290 nan 0.000 0.473 237 L N 1.301 122.295 121.223 -0.380 0.000 2.410 237 L HA 0.581 4.921 4.340 -0.000 0.000 0.270 237 L C -0.992 176.079 176.870 0.335 0.000 0.983 237 L CA -0.614 54.193 54.840 -0.055 0.000 0.822 237 L CB 2.285 44.226 42.059 -0.197 0.000 1.285 237 L HN 0.542 nan 8.230 nan 0.000 0.409 238 F N 2.809 123.002 119.950 0.406 0.000 2.507 238 F HA 0.566 5.093 4.527 -0.000 0.000 0.328 238 F C -0.054 175.906 175.800 0.267 0.000 1.136 238 F CA -0.693 57.567 58.000 0.433 0.000 0.930 238 F CB 1.291 40.573 39.000 0.471 0.000 1.166 238 F HN 0.434 nan 8.300 nan 0.000 0.436 239 R N 5.265 125.507 120.500 -0.430 0.000 2.248 239 R HA 0.377 4.717 4.340 -0.000 0.000 0.328 239 R C -0.230 175.721 176.300 -0.581 0.000 1.067 239 R CA -0.124 55.593 56.100 -0.639 0.000 0.924 239 R CB 1.010 30.947 30.300 -0.605 0.000 1.013 239 R HN 0.791 nan 8.270 nan 0.000 0.454 240 V N 2.756 122.509 119.914 -0.268 0.000 2.599 240 V HA -0.048 4.072 4.120 -0.000 0.000 0.245 240 V C 0.918 176.957 176.094 -0.092 0.000 1.046 240 V CA 1.544 63.833 62.300 -0.020 0.000 1.065 240 V CB 0.233 32.124 31.823 0.113 0.000 0.703 240 V HN 0.919 nan 8.190 nan 0.000 0.464 241 T N -0.825 113.626 114.554 -0.173 0.000 2.945 241 T HA 0.574 4.924 4.350 -0.000 0.000 0.286 241 T C -2.699 171.925 174.700 -0.125 0.000 1.025 241 T CA -2.052 59.978 62.100 -0.116 0.000 1.039 241 T CB 2.201 71.013 68.868 -0.094 0.000 1.068 241 T HN 0.091 nan 8.240 nan 0.000 0.497 242 P HA 0.426 nan 4.420 nan 0.000 0.286 242 P C -0.578 176.694 177.300 -0.047 0.000 1.292 242 P CA -0.633 62.429 63.100 -0.063 0.000 0.842 242 P CB 0.996 32.672 31.700 -0.041 0.000 1.207 243 E N 0.115 120.293 120.200 -0.036 0.000 2.409 243 E HA 0.183 4.533 4.350 -0.000 0.000 0.257 243 E C 0.406 176.997 176.600 -0.015 0.000 1.150 243 E CA -0.411 55.977 56.400 -0.019 0.000 0.942 243 E CB 0.284 29.976 29.700 -0.015 0.000 0.979 243 E HN 0.368 nan 8.360 nan 0.000 0.447 244 I N 2.942 123.508 120.570 -0.008 0.000 2.668 244 I HA -0.025 4.145 4.170 -0.000 0.000 0.285 244 I C -1.681 174.432 176.117 -0.006 0.000 1.168 244 I CA -1.347 59.950 61.300 -0.006 0.000 1.424 244 I CB -0.275 37.725 38.000 -0.001 0.000 1.377 244 I HN 0.128 nan 8.210 nan 0.000 0.560 245 P HA 0.064 nan 4.420 nan 0.000 0.264 245 P C -0.124 177.174 177.300 -0.003 0.000 1.183 245 P CA -0.166 62.931 63.100 -0.005 0.000 0.763 245 P CB 0.464 32.161 31.700 -0.005 0.000 0.807 246 A N 0.000 122.818 122.820 -0.003 0.000 2.254 246 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 246 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 246 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 246 A HN 0.000 nan 8.150 nan 0.000 0.486