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 1oqr_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLCCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 K N 1.804 122.196 120.400 -0.014 0.000 2.368 2 K HA 0.503 4.823 4.320 0.000 0.000 0.282 2 K C -1.160 175.395 176.600 -0.076 0.000 1.035 2 K CA -0.043 56.227 56.287 -0.027 0.000 0.973 2 K CB 0.312 32.800 32.500 -0.020 0.000 0.957 2 K HN 0.418 nan 8.250 nan 0.000 0.474 3 V N 4.816 124.689 119.914 -0.068 0.000 2.577 3 V HA 0.283 4.403 4.120 0.000 0.000 0.303 3 V C -0.799 175.218 176.094 -0.129 0.000 1.042 3 V CA -1.011 61.192 62.300 -0.162 0.000 0.872 3 V CB 1.920 33.669 31.823 -0.125 0.000 0.998 3 V HN 0.552 nan 8.190 nan 0.000 0.423 4 V N 5.044 124.810 119.914 -0.246 0.000 2.417 4 V HA 0.517 4.637 4.120 0.000 0.000 0.291 4 V C -1.200 174.753 176.094 -0.235 0.000 1.024 4 V CA -0.697 61.525 62.300 -0.131 0.000 0.861 4 V CB 1.660 33.422 31.823 -0.102 0.000 0.985 4 V HN 0.756 nan 8.190 nan 0.000 0.436 5 Y N 3.202 123.465 120.300 -0.063 0.000 2.328 5 Y HA 0.607 5.157 4.550 0.000 0.000 0.337 5 Y C 0.013 175.886 175.900 -0.045 0.000 0.966 5 Y CA -0.869 57.200 58.100 -0.052 0.000 1.136 5 Y CB 1.927 40.360 38.460 -0.044 0.000 1.170 5 Y HN 0.358 nan 8.280 nan 0.000 0.470 6 V N 3.856 123.821 119.914 0.085 0.000 2.384 6 V HA 0.401 4.521 4.120 0.000 0.000 0.287 6 V C 0.015 176.154 176.094 0.074 0.000 1.020 6 V CA -0.917 61.415 62.300 0.052 0.000 0.850 6 V CB 1.215 33.052 31.823 0.024 0.000 0.987 6 V HN 0.883 nan 8.190 nan 0.000 0.436 7 S N 3.336 119.076 115.700 0.066 0.000 2.655 7 S HA 0.199 4.669 4.470 0.000 0.000 0.265 7 S C 1.277 175.955 174.600 0.129 0.000 1.240 7 S CA -0.199 58.068 58.200 0.111 0.000 0.986 7 S CB 0.527 63.796 63.200 0.115 0.000 0.985 7 S HN 0.819 nan 8.310 nan 0.000 0.562 8 H N 1.362 120.477 119.070 0.075 0.000 2.394 8 H HA -0.170 4.386 4.556 0.000 0.000 0.297 8 H C 0.672 176.033 175.328 0.055 0.000 1.113 8 H CA 2.519 58.610 56.048 0.070 0.000 1.277 8 H CB -0.497 29.309 29.762 0.074 0.000 1.370 8 H HN 0.804 nan 8.280 nan 0.000 0.506 9 D N -1.223 119.285 120.400 0.180 0.000 2.363 9 D HA 0.098 4.738 4.640 0.000 0.000 0.220 9 D C 1.623 177.944 176.300 0.035 0.000 0.994 9 D CA 0.911 54.981 54.000 0.116 0.000 0.890 9 D CB -0.209 40.682 40.800 0.152 0.000 0.906 9 D HN 0.561 nan 8.370 nan 0.000 0.530 10 G N -0.477 108.331 108.800 0.014 0.000 2.176 10 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 10 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 10 G C 0.320 175.218 174.900 -0.004 0.000 0.986 10 G CA 0.119 45.217 45.100 -0.003 0.000 0.643 10 G HN 0.346 nan 8.290 nan 0.000 0.522 11 T N 1.551 116.101 114.554 -0.007 0.000 2.780 11 T HA 0.531 4.881 4.350 0.000 0.000 0.294 11 T C 0.499 175.176 174.700 -0.039 0.000 0.949 11 T CA -0.131 61.945 62.100 -0.040 0.000 1.074 11 T CB 1.335 70.148 68.868 -0.091 0.000 0.910 11 T HN 0.327 nan 8.240 nan 0.000 0.501 12 R N 2.738 123.217 120.500 -0.036 0.000 2.229 12 R HA 0.407 4.747 4.340 0.000 0.000 0.328 12 R C -0.149 176.135 176.300 -0.025 0.000 1.009 12 R CA -0.704 55.385 56.100 -0.017 0.000 0.864 12 R CB 0.688 30.981 30.300 -0.011 0.000 1.085 12 R HN 0.303 nan 8.270 nan 0.000 0.453 13 R N 2.377 122.882 120.500 0.008 0.000 2.513 13 R HA 0.200 4.540 4.340 0.000 0.000 0.301 13 R C -1.008 175.338 176.300 0.077 0.000 0.968 13 R CA -0.578 55.527 56.100 0.008 0.000 0.872 13 R CB 2.086 32.364 30.300 -0.037 0.000 1.177 13 R HN 0.671 nan 8.270 nan 0.000 0.444 14 E N 4.164 124.391 120.200 0.045 0.000 2.183 14 E HA 0.521 4.871 4.350 0.000 0.000 0.271 14 E C -0.945 175.690 176.600 0.058 0.000 0.919 14 E CA -0.523 55.910 56.400 0.055 0.000 0.781 14 E CB 1.201 30.913 29.700 0.020 0.000 1.140 14 E HN 0.379 nan 8.360 nan 0.000 0.402 15 L N 2.721 123.994 121.223 0.084 0.000 2.350 15 L HA 0.430 4.770 4.340 0.000 0.000 0.260 15 L C -0.987 175.911 176.870 0.047 0.000 1.015 15 L CA -1.113 53.767 54.840 0.068 0.000 0.821 15 L CB 2.191 44.315 42.059 0.109 0.000 1.370 15 L HN 0.575 nan 8.230 nan 0.000 0.416 16 D N 1.097 121.515 120.400 0.031 0.000 2.427 16 D HA 0.452 5.092 4.640 0.000 0.000 0.226 16 D C -1.141 175.173 176.300 0.023 0.000 1.076 16 D CA -0.212 53.800 54.000 0.020 0.000 0.849 16 D CB 1.472 42.280 40.800 0.013 0.000 1.052 16 D HN 0.088 nan 8.370 nan 0.000 0.515 17 V N 3.205 123.134 119.914 0.024 0.000 2.427 17 V HA 0.701 4.821 4.120 0.000 0.000 0.286 17 V C 0.857 176.960 176.094 0.015 0.000 1.034 17 V CA -0.945 61.371 62.300 0.025 0.000 0.893 17 V CB 1.126 32.971 31.823 0.037 0.000 0.982 17 V HN 0.762 nan 8.190 nan 0.000 0.452 18 A N 3.629 126.458 122.820 0.014 0.000 2.313 18 A HA 0.409 4.729 4.320 0.000 0.000 0.261 18 A C 0.111 177.701 177.584 0.009 0.000 1.090 18 A CA -0.540 51.503 52.037 0.010 0.000 0.807 18 A CB 0.075 19.080 19.000 0.009 0.000 1.055 18 A HN 0.831 nan 8.150 nan 0.000 0.492 19 D N -0.270 120.135 120.400 0.008 0.000 2.400 19 D HA 0.367 5.007 4.640 0.000 0.000 0.238 19 D C 1.323 177.627 176.300 0.007 0.000 1.157 19 D CA 1.655 55.660 54.000 0.007 0.000 0.889 19 D CB 0.451 41.255 40.800 0.007 0.000 1.199 19 D HN 1.151 nan 8.370 nan 0.000 0.436 20 G N 0.008 108.812 108.800 0.007 0.000 2.212 20 G HA2 -0.262 3.698 3.960 0.000 0.000 0.266 20 G HA3 -0.262 3.698 3.960 0.000 0.000 0.266 20 G C 0.272 175.176 174.900 0.008 0.000 0.978 20 G CA 0.391 45.495 45.100 0.007 0.000 0.632 20 G HN 0.488 nan 8.290 nan 0.000 0.537 21 V N 2.025 121.945 119.914 0.010 0.000 2.509 21 V HA 0.628 4.748 4.120 0.000 0.000 0.284 21 V C 1.070 177.174 176.094 0.016 0.000 1.047 21 V CA -0.021 62.287 62.300 0.013 0.000 0.952 21 V CB 1.567 33.401 31.823 0.017 0.000 0.988 21 V HN 0.918 nan 8.190 nan 0.000 0.469 22 S N 4.465 120.176 115.700 0.017 0.000 2.617 22 S HA 0.333 4.803 4.470 0.000 0.000 0.269 22 S C 0.726 175.351 174.600 0.042 0.000 1.292 22 S CA -0.551 57.661 58.200 0.020 0.000 1.010 22 S CB 0.998 64.206 63.200 0.014 0.000 0.944 22 S HN 0.396 nan 8.310 nan 0.000 0.536 23 L N 1.526 122.779 121.223 0.049 0.000 2.275 23 L HA 0.022 4.362 4.340 0.000 0.000 0.215 23 L C 2.426 179.392 176.870 0.160 0.000 1.119 23 L CA 1.320 56.230 54.840 0.118 0.000 0.790 23 L CB -1.023 41.065 42.059 0.047 0.000 0.919 23 L HN 0.824 nan 8.230 nan 0.000 0.443 24 M N -0.871 118.774 119.600 0.075 0.000 2.123 24 M HA -0.197 4.283 4.480 0.000 0.000 0.263 24 M C 2.114 178.424 176.300 0.016 0.000 1.069 24 M CA 1.674 56.999 55.300 0.041 0.000 1.133 24 M CB -0.397 32.208 32.600 0.008 0.000 1.356 24 M HN 0.324 nan 8.290 nan 0.000 0.415 25 Q N 0.006 119.816 119.800 0.017 0.000 2.096 25 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 25 Q C 2.107 178.105 176.000 -0.002 0.000 0.982 25 Q CA 2.049 57.855 55.803 0.004 0.000 0.850 25 Q CB -0.397 28.346 28.738 0.008 0.000 0.901 25 Q HN 0.695 nan 8.270 nan 0.000 0.422 26 A N 1.088 123.922 122.820 0.023 0.000 1.902 26 A HA -0.137 4.183 4.320 0.000 0.000 0.217 26 A C 2.297 179.826 177.584 -0.091 0.000 1.181 26 A CA 1.642 53.687 52.037 0.012 0.000 0.623 26 A CB -0.836 18.225 19.000 0.102 0.000 0.818 26 A HN 0.406 nan 8.150 nan 0.000 0.443 27 A N -0.587 122.143 122.820 -0.149 0.000 1.858 27 A HA 0.002 4.322 4.320 0.000 0.000 0.216 27 A C 2.230 179.703 177.584 -0.185 0.000 1.190 27 A CA 1.820 53.640 52.037 -0.362 0.000 0.617 27 A CB -1.020 17.781 19.000 -0.333 0.000 0.827 27 A HN 0.413 nan 8.150 nan 0.000 0.443 28 V N -0.042 119.814 119.914 -0.097 0.000 2.343 28 V HA -0.196 3.924 4.120 0.000 0.000 0.247 28 V C 2.636 178.701 176.094 -0.049 0.000 1.051 28 V CA 2.258 64.522 62.300 -0.060 0.000 1.036 28 V CB -0.749 31.052 31.823 -0.037 0.000 0.654 28 V HN 0.528 nan 8.190 nan 0.000 0.451 29 S N 0.156 115.828 115.700 -0.046 0.000 2.474 29 S HA -0.047 4.423 4.470 0.000 0.000 0.235 29 S C 1.341 175.918 174.600 -0.038 0.000 0.997 29 S CA 0.758 58.938 58.200 -0.033 0.000 0.949 29 S CB -0.261 62.925 63.200 -0.023 0.000 0.766 29 S HN 0.636 nan 8.310 nan 0.000 0.517 30 N N 0.337 118.998 118.700 -0.064 0.000 2.282 30 N HA 0.173 4.913 4.740 0.000 0.000 0.240 30 N C 0.628 176.110 175.510 -0.048 0.000 1.182 30 N CA 0.324 53.337 53.050 -0.061 0.000 0.874 30 N CB 1.053 39.486 38.487 -0.090 0.000 1.126 30 N HN 0.375 nan 8.380 nan 0.000 0.516 31 G N 1.675 110.457 108.800 -0.029 0.000 2.341 31 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 31 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 31 G C 0.170 175.117 174.900 0.079 0.000 1.021 31 G CA -0.033 45.078 45.100 0.018 0.000 0.905 31 G HN 0.306 nan 8.290 nan 0.000 0.508 32 I N 0.387 120.942 120.570 -0.024 0.000 2.529 32 I HA 0.145 4.315 4.170 0.000 0.000 0.284 32 I C 1.271 177.485 176.117 0.161 0.000 1.082 32 I CA -0.623 60.674 61.300 -0.005 0.000 1.406 32 I CB 0.372 38.160 38.000 -0.354 0.000 1.405 32 I HN 0.183 nan 8.210 nan 0.000 0.548 33 Y N 6.040 126.292 120.300 -0.079 0.000 2.895 33 Y HA -0.188 4.362 4.550 0.000 0.000 0.334 33 Y C 1.322 177.204 175.900 -0.030 0.000 1.261 33 Y CA 0.068 58.146 58.100 -0.036 0.000 1.560 33 Y CB 0.263 38.718 38.460 -0.008 0.000 1.253 33 Y HN 0.685 nan 8.280 nan 0.000 0.582 34 D N -0.367 120.046 120.400 0.022 0.000 3.322 34 D HA -0.317 4.323 4.640 0.000 0.000 0.190 34 D C 0.060 176.337 176.300 -0.038 0.000 1.485 34 D CA 1.593 55.588 54.000 -0.007 0.000 2.184 34 D CB -1.134 39.680 40.800 0.024 0.000 1.315 34 D HN 0.515 nan 8.370 nan 0.000 0.435 35 I N 1.900 122.453 120.570 -0.029 0.000 2.919 35 I HA -0.138 4.032 4.170 0.000 0.000 0.299 35 I C 1.894 177.959 176.117 -0.087 0.000 1.221 35 I CA 0.256 61.518 61.300 -0.062 0.000 1.424 35 I CB 0.548 38.525 38.000 -0.038 0.000 1.358 35 I HN -0.043 nan 8.210 nan 0.000 0.551 36 V N 5.053 124.875 119.914 -0.154 0.000 2.521 36 V HA 0.129 4.249 4.120 0.000 0.000 0.239 36 V C 1.561 177.580 176.094 -0.126 0.000 1.053 36 V CA 0.963 63.169 62.300 -0.156 0.000 1.073 36 V CB -0.601 31.003 31.823 -0.365 0.000 0.746 36 V HN 1.121 nan 8.190 nan 0.000 0.476 37 G N 1.332 110.032 108.800 -0.167 0.000 2.272 37 G HA2 -0.343 3.617 3.960 0.000 0.000 0.280 37 G HA3 -0.343 3.617 3.960 0.000 0.000 0.280 37 G C 0.397 175.244 174.900 -0.088 0.000 1.067 37 G CA 0.881 45.915 45.100 -0.109 0.000 0.902 37 G HN 0.524 nan 8.290 nan 0.000 0.500 38 D N -0.597 119.716 120.400 -0.145 0.000 2.106 38 D HA -0.183 4.457 4.640 0.000 0.000 0.191 38 D C 2.728 179.031 176.300 0.005 0.000 0.997 38 D CA 2.449 56.425 54.000 -0.039 0.000 0.834 38 D CB -0.410 40.350 40.800 -0.068 0.000 0.956 38 D HN 0.941 nan 8.370 nan 0.000 0.448 39 C N -1.226 118.059 119.300 -0.025 0.000 2.491 39 C HA 0.495 4.955 4.460 0.000 0.000 0.277 39 C C 2.050 177.038 174.990 -0.003 0.000 1.455 39 C CA 0.405 59.422 59.018 -0.002 0.000 1.758 39 C CB -0.916 26.817 27.740 -0.012 0.000 1.745 39 C HN 0.529 nan 8.230 nan 0.000 0.558 40 G N -0.109 108.684 108.800 -0.011 0.000 2.157 40 G HA2 0.255 4.215 3.960 0.000 0.000 0.248 40 G HA3 0.255 4.215 3.960 0.000 0.000 0.248 40 G C 1.039 175.932 174.900 -0.010 0.000 0.979 40 G CA 0.581 45.677 45.100 -0.007 0.000 0.650 40 G HN 2.227 nan 8.290 nan 0.000 0.529 41 G N -1.153 107.637 108.800 -0.018 0.000 2.141 41 G HA2 0.127 4.087 3.960 0.000 0.000 0.195 41 G HA3 0.127 4.087 3.960 0.000 0.000 0.195 41 G C 0.898 175.791 174.900 -0.012 0.000 1.012 41 G CA 1.283 46.374 45.100 -0.015 0.000 0.696 41 G HN 2.225 nan 8.290 nan 0.000 0.508 42 S N -0.811 114.882 115.700 -0.012 0.000 2.572 42 S HA 0.606 5.076 4.470 0.000 0.000 0.228 42 S C 1.471 176.064 174.600 -0.012 0.000 0.963 42 S CA 1.117 59.312 58.200 -0.008 0.000 0.939 42 S CB 0.585 63.783 63.200 -0.004 0.000 0.804 42 S HN 2.283 nan 8.310 nan 0.000 0.480 43 A N 0.781 123.590 122.820 -0.018 0.000 2.739 43 A HA -0.122 4.198 4.320 0.000 0.000 0.296 43 A C 0.954 178.525 177.584 -0.022 0.000 1.488 43 A CA 0.712 52.736 52.037 -0.023 0.000 0.746 43 A CB -2.405 16.584 19.000 -0.018 0.000 1.047 43 A HN 1.407 nan 8.150 nan 0.000 0.477 44 S N -2.705 112.981 115.700 -0.023 0.000 2.900 44 S HA 0.337 4.807 4.470 0.000 0.000 0.253 44 S C 0.973 175.561 174.600 -0.020 0.000 1.029 44 S CA 0.606 58.797 58.200 -0.016 0.000 1.096 44 S CB -0.350 62.847 63.200 -0.004 0.000 1.067 44 S HN 2.060 nan 8.310 nan 0.000 0.610 45 C N -1.096 118.178 119.300 -0.044 0.000 4.272 45 C HA 0.803 5.263 4.460 0.000 0.000 0.504 45 C C 1.637 176.563 174.990 -0.106 0.000 1.555 45 C CA 0.362 59.343 59.018 -0.063 0.000 2.276 45 C CB -0.112 27.579 27.740 -0.081 0.000 3.414 45 C HN 1.244 nan 8.230 nan 0.000 0.636 46 A N 1.510 124.262 122.820 -0.113 0.000 3.172 46 A HA -0.232 4.088 4.320 0.000 0.000 0.263 46 A C 1.262 178.744 177.584 -0.170 0.000 1.215 46 A CA 1.994 53.951 52.037 -0.134 0.000 1.065 46 A CB -2.921 16.007 19.000 -0.120 0.000 1.148 46 A HN 1.835 nan 8.150 nan 0.000 0.904 47 T N -3.175 111.229 114.554 -0.250 0.000 3.235 47 T HA 0.330 4.680 4.350 0.000 0.000 0.251 47 T C 0.886 175.446 174.700 -0.234 0.000 1.060 47 T CA 0.806 62.690 62.100 -0.361 0.000 0.949 47 T CB -1.059 67.372 68.868 -0.729 0.000 1.020 47 T HN 1.747 nan 8.240 nan 0.000 0.564 48 C N -0.209 119.014 119.300 -0.128 0.000 2.859 48 C HA 0.445 4.905 4.460 0.000 0.000 0.256 48 C C 0.566 175.548 174.990 -0.015 0.000 1.660 48 C CA -1.450 57.525 59.018 -0.072 0.000 1.755 48 C CB -2.284 25.421 27.740 -0.057 0.000 3.127 48 C HN 0.695 nan 8.230 nan 0.000 0.494 49 H N 1.667 120.643 119.070 -0.156 0.000 2.886 49 H HA 0.457 5.013 4.556 0.000 0.000 0.329 49 H C -0.082 175.090 175.328 -0.260 0.000 1.044 49 H CA 1.020 56.952 56.048 -0.194 0.000 1.456 49 H CB 1.018 30.658 29.762 -0.202 0.000 1.464 49 H HN 0.622 nan 8.280 nan 0.000 0.573 50 V N 3.025 122.778 119.914 -0.267 0.000 3.188 50 V HA 0.383 4.503 4.120 0.000 0.000 0.305 50 V C -1.766 174.044 176.094 -0.473 0.000 1.232 50 V CA -1.100 60.932 62.300 -0.448 0.000 1.043 50 V CB 1.792 33.521 31.823 -0.157 0.000 1.068 50 V HN 0.679 nan 8.190 nan 0.000 0.439 51 Y N 0.790 121.029 120.300 -0.102 0.000 2.356 51 Y HA 0.671 5.221 4.550 0.000 0.000 0.334 51 Y C 0.227 176.105 175.900 -0.036 0.000 0.958 51 Y CA -1.068 57.003 58.100 -0.049 0.000 1.196 51 Y CB 1.926 40.350 38.460 -0.060 0.000 1.137 51 Y HN 0.543 nan 8.280 nan 0.000 0.485 52 V N 4.202 124.188 119.914 0.120 0.000 2.508 52 V HA -0.068 4.052 4.120 0.000 0.000 0.281 52 V C 0.568 176.723 176.094 0.101 0.000 1.041 52 V CA -0.671 61.667 62.300 0.063 0.000 1.016 52 V CB 0.522 32.380 31.823 0.059 0.000 0.984 52 V HN 0.782 nan 8.190 nan 0.000 0.478 53 N N 3.836 122.593 118.700 0.095 0.000 2.357 53 N HA -0.067 4.673 4.740 0.000 0.000 0.257 53 N C 1.030 176.654 175.510 0.191 0.000 1.250 53 N CA -0.166 52.974 53.050 0.151 0.000 0.862 53 N CB 0.981 39.591 38.487 0.206 0.000 1.066 53 N HN 0.675 nan 8.380 nan 0.000 0.468 54 E N 3.156 123.422 120.200 0.109 0.000 2.233 54 E HA -0.177 4.173 4.350 0.000 0.000 0.199 54 E C 1.426 178.046 176.600 0.033 0.000 1.004 54 E CA 1.675 58.113 56.400 0.064 0.000 0.819 54 E CB -0.222 29.495 29.700 0.027 0.000 0.738 54 E HN 0.674 nan 8.360 nan 0.000 0.478 55 A N -0.833 122.000 122.820 0.021 0.000 2.208 55 A HA 0.079 4.399 4.320 0.000 0.000 0.209 55 A C 1.113 178.458 177.584 -0.397 0.000 1.161 55 A CA 0.452 52.370 52.037 -0.198 0.000 0.782 55 A CB -0.176 18.640 19.000 -0.306 0.000 0.816 55 A HN 0.241 nan 8.150 nan 0.000 0.477 56 F N -1.058 118.884 119.950 -0.012 0.000 2.728 56 F HA 0.051 4.579 4.527 0.000 0.000 0.314 56 F C 2.408 178.203 175.800 -0.009 0.000 1.094 56 F CA 0.752 58.743 58.000 -0.014 0.000 1.217 56 F CB -0.251 38.735 39.000 -0.023 0.000 1.056 56 F HN 0.219 nan 8.300 nan 0.000 0.577 57 T N -1.553 113.090 114.554 0.149 0.000 2.737 57 T HA -0.263 4.087 4.350 0.000 0.000 0.269 57 T C 1.457 176.194 174.700 0.062 0.000 1.040 57 T CA 1.897 64.054 62.100 0.095 0.000 1.142 57 T CB -0.583 68.327 68.868 0.069 0.000 0.861 57 T HN 0.331 nan 8.240 nan 0.000 0.456 58 D N 0.998 121.420 120.400 0.036 0.000 2.349 58 D HA 0.007 4.647 4.640 0.000 0.000 0.224 58 D C 1.546 177.860 176.300 0.024 0.000 1.029 58 D CA 0.354 54.366 54.000 0.020 0.000 0.879 58 D CB -0.306 40.492 40.800 -0.002 0.000 0.906 58 D HN 0.456 nan 8.370 nan 0.000 0.528 59 K N -0.182 120.248 120.400 0.049 0.000 2.367 59 K HA 0.182 4.502 4.320 0.000 0.000 0.194 59 K C -0.134 176.503 176.600 0.062 0.000 1.027 59 K CA -0.019 56.303 56.287 0.058 0.000 1.075 59 K CB 1.449 34.008 32.500 0.100 0.000 0.845 59 K HN 0.017 nan 8.250 nan 0.000 0.529 60 V N 3.023 122.973 119.914 0.060 0.000 2.435 60 V HA 0.229 4.349 4.120 0.000 0.000 0.290 60 V C -2.359 173.753 176.094 0.031 0.000 1.030 60 V CA -2.283 60.044 62.300 0.045 0.000 0.881 60 V CB 1.248 33.098 31.823 0.046 0.000 0.983 60 V HN 0.011 nan 8.190 nan 0.000 0.445 61 P HA 0.210 nan 4.420 nan 0.000 0.264 61 P C -0.090 177.220 177.300 0.017 0.000 1.193 61 P CA 0.197 63.308 63.100 0.017 0.000 0.763 61 P CB 0.436 32.144 31.700 0.013 0.000 0.810 62 A N 3.392 126.222 122.820 0.016 0.000 2.448 62 A HA 0.453 4.773 4.320 0.000 0.000 0.239 62 A C 0.589 178.181 177.584 0.012 0.000 1.080 62 A CA 0.053 52.099 52.037 0.016 0.000 0.779 62 A CB -0.295 18.714 19.000 0.014 0.000 1.026 62 A HN 0.633 nan 8.150 nan 0.000 0.499 63 A N 1.636 124.463 122.820 0.012 0.000 2.498 63 A HA 0.418 4.738 4.320 0.000 0.000 0.239 63 A C 0.624 178.210 177.584 0.003 0.000 1.068 63 A CA 0.149 52.190 52.037 0.006 0.000 0.766 63 A CB -0.470 18.533 19.000 0.005 0.000 1.003 63 A HN 1.146 nan 8.150 nan 0.000 0.497 64 N N 0.592 119.292 118.700 0.001 0.000 2.418 64 N HA 0.118 4.858 4.740 0.000 0.000 0.283 64 N C 0.736 176.245 175.510 -0.002 0.000 1.267 64 N CA 0.130 53.180 53.050 -0.000 0.000 0.975 64 N CB 0.216 38.703 38.487 -0.001 0.000 1.167 64 N HN 0.732 nan 8.380 nan 0.000 0.581 65 E N -0.260 119.939 120.200 -0.002 0.000 2.070 65 E HA -0.262 4.088 4.350 0.000 0.000 0.197 65 E C 1.554 178.150 176.600 -0.006 0.000 1.004 65 E CA 1.332 57.730 56.400 -0.003 0.000 0.805 65 E CB 0.040 29.739 29.700 -0.002 0.000 0.744 65 E HN 0.525 nan 8.360 nan 0.000 0.451 66 R N 0.154 120.650 120.500 -0.007 0.000 2.075 66 R HA -0.119 4.221 4.340 0.000 0.000 0.232 66 R C 2.521 178.811 176.300 -0.016 0.000 1.126 66 R CA 1.471 57.565 56.100 -0.010 0.000 0.963 66 R CB -0.231 30.064 30.300 -0.009 0.000 0.858 66 R HN 0.298 nan 8.270 nan 0.000 0.435 67 E N 0.761 120.951 120.200 -0.015 0.000 2.072 67 E HA -0.177 4.173 4.350 0.000 0.000 0.191 67 E C 1.915 178.500 176.600 -0.026 0.000 0.985 67 E CA 0.888 57.275 56.400 -0.022 0.000 0.801 67 E CB 0.155 29.846 29.700 -0.016 0.000 0.750 67 E HN 0.139 nan 8.360 nan 0.000 0.452 68 I N 1.131 121.691 120.570 -0.017 0.000 2.151 68 I HA -0.212 3.958 4.170 0.000 0.000 0.243 68 I C 2.531 178.635 176.117 -0.022 0.000 1.080 68 I CA 1.660 62.951 61.300 -0.016 0.000 1.339 68 I CB -1.665 36.330 38.000 -0.007 0.000 1.039 68 I HN 0.260 nan 8.210 nan 0.000 0.409 69 G N 0.440 109.229 108.800 -0.019 0.000 2.421 69 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 69 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 69 G C 1.609 176.492 174.900 -0.029 0.000 1.171 69 G CA 0.432 45.521 45.100 -0.019 0.000 0.775 69 G HN 0.157 nan 8.290 nan 0.000 0.543 70 M N 0.225 119.803 119.600 -0.037 0.000 2.229 70 M HA 0.131 4.611 4.480 0.000 0.000 0.264 70 M C 2.576 178.826 176.300 -0.083 0.000 1.063 70 M CA 0.766 56.035 55.300 -0.053 0.000 1.114 70 M CB -0.924 31.643 32.600 -0.055 0.000 1.387 70 M HN 0.186 nan 8.290 nan 0.000 0.420 71 L N -0.285 120.885 121.223 -0.090 0.000 2.353 71 L HA -0.177 4.163 4.340 0.000 0.000 0.220 71 L C 1.867 178.673 176.870 -0.106 0.000 1.133 71 L CA 0.810 55.569 54.840 -0.135 0.000 0.798 71 L CB -0.458 41.541 42.059 -0.100 0.000 0.922 71 L HN 0.371 nan 8.230 nan 0.000 0.445 72 E N -0.646 119.518 120.200 -0.061 0.000 2.482 72 E HA -0.100 4.250 4.350 0.000 0.000 0.196 72 E C 1.605 178.184 176.600 -0.035 0.000 1.047 72 E CA 0.983 57.361 56.400 -0.037 0.000 0.869 72 E CB 0.115 29.803 29.700 -0.021 0.000 0.836 72 E HN 0.451 nan 8.360 nan 0.000 0.520 73 S N -0.227 115.441 115.700 -0.052 0.000 2.650 73 S HA 0.100 4.570 4.470 0.000 0.000 0.240 73 S C 0.690 175.260 174.600 -0.050 0.000 1.007 73 S CA -0.568 57.610 58.200 -0.035 0.000 0.984 73 S CB -0.266 62.920 63.200 -0.022 0.000 0.910 73 S HN 0.071 nan 8.310 nan 0.000 0.509 74 V N 0.402 120.251 119.914 -0.108 0.000 2.872 74 V HA 0.281 4.401 4.120 0.000 0.000 0.307 74 V C 1.319 177.410 176.094 -0.004 0.000 1.072 74 V CA 0.263 62.486 62.300 -0.129 0.000 1.148 74 V CB -0.073 31.506 31.823 -0.408 0.000 0.954 74 V HN 0.326 nan 8.190 nan 0.000 0.490 75 T N 2.786 117.368 114.554 0.048 0.000 2.896 75 T HA 0.216 4.566 4.350 0.000 0.000 0.263 75 T C 1.124 175.897 174.700 0.122 0.000 1.050 75 T CA 1.195 63.343 62.100 0.081 0.000 1.140 75 T CB -0.053 68.866 68.868 0.086 0.000 0.877 75 T HN 1.189 nan 8.240 nan 0.000 0.457 76 A N 1.538 124.473 122.820 0.191 0.000 2.296 76 A HA 0.362 4.682 4.320 0.000 0.000 0.264 76 A C 0.378 178.139 177.584 0.294 0.000 1.097 76 A CA -0.588 51.593 52.037 0.241 0.000 0.811 76 A CB 0.079 19.231 19.000 0.253 0.000 1.072 76 A HN 0.468 nan 8.150 nan 0.000 0.495 77 E N -0.288 120.085 120.200 0.288 0.000 2.452 77 E HA 0.107 4.457 4.350 0.000 0.000 0.261 77 E C -0.944 175.878 176.600 0.370 0.000 0.987 77 E CA -0.240 56.305 56.400 0.241 0.000 0.926 77 E CB 0.286 30.071 29.700 0.141 0.000 0.934 77 E HN 0.475 nan 8.360 nan 0.000 0.452 78 L N 4.938 126.304 121.223 0.239 0.000 2.290 78 L HA 0.308 4.649 4.340 0.000 0.000 0.284 78 L C -0.697 176.289 176.870 0.193 0.000 1.078 78 L CA 0.231 55.216 54.840 0.242 0.000 0.815 78 L CB 0.694 42.817 42.059 0.107 0.000 1.162 78 L HN 0.483 nan 8.230 nan 0.000 0.435 79 K N 5.124 125.679 120.400 0.258 0.000 2.295 79 K HA 0.492 4.812 4.320 0.000 0.000 0.239 79 K C -2.005 174.672 176.600 0.127 0.000 0.991 79 K CA -1.639 54.718 56.287 0.116 0.000 0.845 79 K CB 1.461 33.953 32.500 -0.012 0.000 1.197 79 K HN 0.268 nan 8.250 nan 0.000 0.441 80 P HA -0.151 nan 4.420 nan 0.000 0.219 80 P C 0.184 177.536 177.300 0.087 0.000 1.146 80 P CA 1.197 64.335 63.100 0.063 0.000 0.808 80 P CB 0.119 31.840 31.700 0.035 0.000 0.779 81 N N -2.007 116.763 118.700 0.116 0.000 2.251 81 N HA 0.056 4.796 4.740 0.000 0.000 0.217 81 N C -0.279 175.365 175.510 0.223 0.000 1.124 81 N CA 0.038 53.172 53.050 0.140 0.000 0.843 81 N CB -0.323 38.234 38.487 0.117 0.000 1.024 81 N HN -0.139 nan 8.380 nan 0.000 0.501 82 S N 1.301 117.170 115.700 0.282 0.000 2.549 82 S HA 0.354 4.824 4.470 0.000 0.000 0.279 82 S C 0.126 174.832 174.600 0.177 0.000 1.321 82 S CA -0.315 58.093 58.200 0.347 0.000 1.054 82 S CB 0.866 64.339 63.200 0.455 0.000 0.899 82 S HN 0.237 nan 8.310 nan 0.000 0.497 83 R N 1.494 122.085 120.500 0.152 0.000 2.739 83 R HA 0.412 4.752 4.340 0.000 0.000 0.271 83 R C -1.385 174.955 176.300 0.065 0.000 1.010 83 R CA -0.728 55.415 56.100 0.073 0.000 0.897 83 R CB 0.945 31.272 30.300 0.045 0.000 1.236 83 R HN 0.529 nan 8.270 nan 0.000 0.466 84 L N 2.146 123.378 121.223 0.015 0.000 2.255 84 L HA 0.218 4.558 4.340 0.000 0.000 0.289 84 L C 1.657 178.527 176.870 -0.001 0.000 1.046 84 L CA -0.643 54.196 54.840 -0.003 0.000 0.816 84 L CB 0.933 42.973 42.059 -0.032 0.000 1.197 84 L HN 0.862 nan 8.230 nan 0.000 0.427 85 C N -0.684 118.617 119.300 0.002 0.000 2.443 85 C HA -0.096 4.364 4.460 0.000 0.000 0.290 85 C C 2.493 177.488 174.990 0.008 0.000 1.476 85 C CA -0.022 59.000 59.018 0.005 0.000 1.772 85 C CB -2.054 25.701 27.740 0.024 0.000 1.714 85 C HN 0.995 nan 8.230 nan 0.000 0.562 86 C N -0.912 118.387 119.300 -0.001 0.000 2.500 86 C HA 0.086 4.546 4.460 0.000 0.000 0.273 86 C C 2.349 177.338 174.990 -0.002 0.000 1.428 86 C CA 0.434 59.451 59.018 -0.002 0.000 1.766 86 C CB -1.218 26.513 27.740 -0.014 0.000 1.817 86 C HN 0.650 nan 8.230 nan 0.000 0.543 87 Q N 0.876 120.674 119.800 -0.003 0.000 2.392 87 Q HA 0.396 4.736 4.340 0.000 0.000 0.203 87 Q C 0.458 176.459 176.000 0.000 0.000 0.917 87 Q CA 0.382 56.184 55.803 -0.002 0.000 0.939 87 Q CB 0.299 29.035 28.738 -0.004 0.000 1.063 87 Q HN 0.747 nan 8.270 nan 0.000 0.516 88 I N 2.262 122.831 120.570 -0.001 0.000 2.291 88 I HA 0.167 4.337 4.170 0.000 0.000 0.290 88 I C -0.308 175.807 176.117 -0.003 0.000 1.050 88 I CA -0.521 60.777 61.300 -0.004 0.000 1.245 88 I CB 0.774 38.764 38.000 -0.017 0.000 1.405 88 I HN -0.174 nan 8.210 nan 0.000 0.478 89 I N 6.576 127.146 120.570 0.000 0.000 2.342 89 I HA 0.225 4.395 4.170 0.000 0.000 0.291 89 I C 0.372 176.489 176.117 -0.000 0.000 1.010 89 I CA -0.671 60.631 61.300 0.003 0.000 1.308 89 I CB 1.198 39.201 38.000 0.005 0.000 1.400 89 I HN 0.563 nan 8.210 nan 0.000 0.488 90 M N 6.750 126.349 119.600 -0.001 0.000 2.245 90 M HA 0.219 4.700 4.480 0.000 0.000 0.344 90 M C 0.169 176.470 176.300 0.002 0.000 1.170 90 M CA 0.572 55.869 55.300 -0.005 0.000 1.135 90 M CB 0.316 32.914 32.600 -0.004 0.000 1.574 90 M HN 0.820 nan 8.290 nan 0.000 0.452 91 T N 1.988 116.544 114.554 0.004 0.000 2.868 91 T HA 0.592 4.942 4.350 0.000 0.000 0.306 91 T C -2.559 172.149 174.700 0.014 0.000 1.224 91 T CA -1.388 60.718 62.100 0.010 0.000 1.012 91 T CB 1.375 70.252 68.868 0.015 0.000 1.221 91 T HN 0.427 nan 8.240 nan 0.000 0.499 92 P HA -0.077 nan 4.420 nan 0.000 0.218 92 P C 1.303 178.623 177.300 0.033 0.000 1.148 92 P CA 0.814 63.926 63.100 0.020 0.000 0.822 92 P CB 0.148 31.859 31.700 0.017 0.000 0.784 93 E N -0.029 120.192 120.200 0.036 0.000 2.333 93 E HA -0.130 4.220 4.350 0.000 0.000 0.198 93 E C 1.162 177.816 176.600 0.088 0.000 1.007 93 E CA 0.729 57.159 56.400 0.051 0.000 0.845 93 E CB -0.326 29.399 29.700 0.041 0.000 0.766 93 E HN 0.274 nan 8.360 nan 0.000 0.507 94 L N 1.138 122.404 121.223 0.072 0.000 2.628 94 L HA 0.142 4.482 4.340 0.000 0.000 0.229 94 L C 0.393 177.285 176.870 0.038 0.000 1.137 94 L CA -0.429 54.461 54.840 0.084 0.000 0.909 94 L CB -0.049 42.019 42.059 0.013 0.000 1.137 94 L HN -0.013 nan 8.230 nan 0.000 0.470 95 D N 0.839 121.274 120.400 0.058 0.000 2.531 95 D HA 0.192 4.832 4.640 0.000 0.000 0.239 95 D C 1.331 177.668 176.300 0.062 0.000 1.144 95 D CA 1.550 55.571 54.000 0.034 0.000 0.869 95 D CB 0.574 41.401 40.800 0.045 0.000 1.160 95 D HN 0.317 nan 8.370 nan 0.000 0.484 96 G N 3.382 112.156 108.800 -0.043 0.000 2.175 96 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 96 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 96 G C 0.616 175.270 174.900 -0.410 0.000 0.982 96 G CA -0.045 45.020 45.100 -0.057 0.000 0.641 96 G HN 0.718 nan 8.290 nan 0.000 0.527 97 I N 1.341 121.435 120.570 -0.794 0.000 2.775 97 I HA 0.335 4.505 4.170 0.000 0.000 0.290 97 I C 0.281 175.898 176.117 -0.833 0.000 1.203 97 I CA 0.065 60.457 61.300 -1.513 0.000 1.433 97 I CB 0.616 38.084 38.000 -0.888 0.000 1.354 97 I HN -0.016 nan 8.210 nan 0.000 0.579 98 V N 7.818 127.290 119.914 -0.737 0.000 2.540 98 V HA 0.505 4.625 4.120 0.000 0.000 0.302 98 V C -0.369 175.568 176.094 -0.262 0.000 1.035 98 V CA -0.526 61.565 62.300 -0.348 0.000 0.873 98 V CB 1.647 33.384 31.823 -0.143 0.000 0.992 98 V HN 0.612 nan 8.190 nan 0.000 0.428 99 V N 0.719 120.477 119.914 -0.260 0.000 2.789 99 V HA 0.734 4.854 4.120 0.000 0.000 0.311 99 V C -1.038 175.011 176.094 -0.075 0.000 1.073 99 V CA -0.757 61.442 62.300 -0.168 0.000 0.921 99 V CB 2.086 33.760 31.823 -0.249 0.000 1.009 99 V HN 0.794 nan 8.190 nan 0.000 0.426 100 D N 2.650 123.064 120.400 0.023 0.000 2.177 100 D HA 0.623 5.263 4.640 0.000 0.000 0.247 100 D C -0.554 175.771 176.300 0.041 0.000 1.063 100 D CA -0.251 53.800 54.000 0.085 0.000 0.867 100 D CB 2.127 43.031 40.800 0.173 0.000 1.168 100 D HN 0.615 nan 8.370 nan 0.000 0.445 101 V N 4.069 124.015 119.914 0.054 0.000 2.347 101 V HA 0.349 4.469 4.120 0.000 0.000 0.280 101 V C -2.126 173.987 176.094 0.031 0.000 1.021 101 V CA -1.792 60.505 62.300 -0.004 0.000 0.847 101 V CB 1.278 33.146 31.823 0.074 0.000 0.990 101 V HN 0.459 nan 8.190 nan 0.000 0.444 102 P HA 0.110 nan 4.420 nan 0.000 0.271 102 P C 0.324 177.660 177.300 0.059 0.000 1.218 102 P CA -0.179 62.947 63.100 0.043 0.000 0.780 102 P CB 0.549 32.170 31.700 -0.132 0.000 0.901 103 D N 2.368 122.817 120.400 0.081 0.000 2.349 103 D HA -0.059 4.581 4.640 0.000 0.000 0.224 103 D C 0.011 176.291 176.300 -0.033 0.000 1.029 103 D CA 0.618 54.598 54.000 -0.033 0.000 0.879 103 D CB 0.206 40.825 40.800 -0.301 0.000 0.906 103 D HN 0.314 nan 8.370 nan 0.000 0.528 104 R N 0.237 120.739 120.500 0.003 0.000 2.513 104 R HA 0.287 4.627 4.340 0.000 0.000 0.301 104 R C 0.365 176.678 176.300 0.022 0.000 0.968 104 R CA -0.520 55.597 56.100 0.028 0.000 0.872 104 R CB 1.922 32.252 30.300 0.051 0.000 1.177 104 R HN -0.084 nan 8.270 nan 0.000 0.444 105 Q N 1.090 120.883 119.800 -0.011 0.000 2.620 105 Q HA 0.108 4.448 4.340 0.000 0.000 0.232 105 Q C 0.235 176.156 176.000 -0.132 0.000 0.836 105 Q CA 0.660 56.389 55.803 -0.123 0.000 0.938 105 Q CB 0.140 28.702 28.738 -0.294 0.000 1.242 105 Q HN 0.445 nan 8.270 nan 0.000 0.624 106 W N 0.000 121.304 121.300 0.007 0.000 2.388 106 W HA 0.000 4.660 4.660 0.000 0.000 0.303 106 W CA 0.000 57.346 57.345 0.002 0.000 1.226 106 W CB 0.000 29.456 29.460 -0.006 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535