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 1ylf_1_A DATA FIRST_RESID 5 DATA SEQUENCE KISSRFSIAV HILSILKNNP SSLCTSDYXA ESVNTNPVVI RKIXSYLKQA DATA SEQUENCE GFVYVNXXXG GAGLLKDLHE ITLLDVYHAV NVXXXXXXXX XXXXXXXXXX DATA SEQUENCE IGANIQAVLE IILIQAQSAX EEVLRNITXG QLFETLQE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.625 176.600 0.041 0.000 0.988 5 K CA 0.000 56.304 56.287 0.029 0.000 0.838 5 K CB 0.000 32.515 32.500 0.025 0.000 1.064 6 I N 4.578 125.187 120.570 0.065 0.000 2.379 6 I HA 0.056 4.226 4.170 0.001 0.000 0.290 6 I C 0.768 176.962 176.117 0.128 0.000 1.063 6 I CA -0.191 61.179 61.300 0.117 0.000 1.351 6 I CB 1.035 39.141 38.000 0.176 0.000 1.410 6 I HN 0.312 nan 8.210 nan 0.000 0.505 7 S N 3.726 119.505 115.700 0.131 0.000 2.576 7 S HA 0.093 4.564 4.470 0.001 0.000 0.272 7 S C 1.187 175.884 174.600 0.162 0.000 1.352 7 S CA -0.670 57.603 58.200 0.122 0.000 1.021 7 S CB 1.398 64.655 63.200 0.096 0.000 0.887 7 S HN 0.630 nan 8.310 nan 0.000 0.542 8 S N 1.432 117.203 115.700 0.118 0.000 2.359 8 S HA -0.133 4.338 4.470 0.001 0.000 0.224 8 S C 2.112 176.794 174.600 0.137 0.000 1.035 8 S CA 1.335 59.601 58.200 0.111 0.000 1.018 8 S CB -0.459 62.789 63.200 0.079 0.000 0.876 8 S HN 0.710 nan 8.310 nan 0.000 0.448 9 R N -0.318 120.273 120.500 0.152 0.000 2.119 9 R HA -0.178 4.163 4.340 0.001 0.000 0.246 9 R C 2.078 178.512 176.300 0.225 0.000 1.146 9 R CA 1.967 58.176 56.100 0.182 0.000 0.962 9 R CB -0.515 29.898 30.300 0.190 0.000 0.863 9 R HN 0.443 nan 8.270 nan 0.000 0.442 10 F N 0.721 120.720 119.950 0.081 0.000 2.128 10 F HA -0.109 4.419 4.527 0.001 0.000 0.295 10 F C 2.561 178.417 175.800 0.093 0.000 1.100 10 F CA 1.562 59.618 58.000 0.093 0.000 1.260 10 F CB -0.662 38.401 39.000 0.106 0.000 1.009 10 F HN -0.145 nan 8.300 nan 0.000 0.476 11 S N 0.415 116.136 115.700 0.034 0.000 2.370 11 S HA -0.162 4.309 4.470 0.001 0.000 0.226 11 S C 2.155 176.742 174.600 -0.022 0.000 1.033 11 S CA 1.758 59.919 58.200 -0.065 0.000 1.011 11 S CB -0.555 62.676 63.200 0.052 0.000 0.852 11 S HN 0.430 nan 8.310 nan 0.000 0.457 12 I N 1.191 121.789 120.570 0.046 0.000 2.353 12 I HA -0.089 4.082 4.170 0.001 0.000 0.248 12 I C 2.667 178.815 176.117 0.053 0.000 1.119 12 I CA 0.855 62.195 61.300 0.066 0.000 1.417 12 I CB -0.476 37.560 38.000 0.059 0.000 1.078 12 I HN 0.309 nan 8.210 nan 0.000 0.421 13 A N 0.712 123.561 122.820 0.047 0.000 1.883 13 A HA -0.182 4.139 4.320 0.001 0.000 0.217 13 A C 2.447 180.037 177.584 0.010 0.000 1.186 13 A CA 1.957 54.029 52.037 0.058 0.000 0.624 13 A CB -1.055 18.013 19.000 0.114 0.000 0.822 13 A HN 0.226 nan 8.150 nan 0.000 0.444 14 V N -0.526 119.332 119.914 -0.094 0.000 2.287 14 V HA -0.331 3.790 4.120 0.001 0.000 0.248 14 V C 2.435 178.550 176.094 0.033 0.000 1.053 14 V CA 2.453 64.688 62.300 -0.109 0.000 1.027 14 V CB -1.025 30.637 31.823 -0.268 0.000 0.646 14 V HN 0.832 nan 8.190 nan 0.000 0.447 15 H N -0.713 118.319 119.070 -0.064 0.000 2.357 15 H HA -0.118 4.439 4.556 0.001 0.000 0.301 15 H C 2.394 177.723 175.328 0.001 0.000 1.082 15 H CA 1.721 57.752 56.048 -0.028 0.000 1.342 15 H CB 0.086 29.827 29.762 -0.035 0.000 1.389 15 H HN 0.344 nan 8.280 nan 0.000 0.511 16 I N 0.620 121.230 120.570 0.067 0.000 2.163 16 I HA -0.320 3.851 4.170 0.001 0.000 0.243 16 I C 2.261 178.403 176.117 0.042 0.000 1.085 16 I CA 1.019 62.322 61.300 0.005 0.000 1.347 16 I CB -0.177 37.824 38.000 0.002 0.000 1.044 16 I HN 0.311 nan 8.210 nan 0.000 0.408 17 L N -0.092 121.163 121.223 0.053 0.000 2.079 17 L HA -0.233 4.108 4.340 0.001 0.000 0.210 17 L C 2.641 179.546 176.870 0.058 0.000 1.081 17 L CA 1.299 56.160 54.840 0.034 0.000 0.752 17 L CB -0.564 41.497 42.059 0.002 0.000 0.896 17 L HN 0.206 nan 8.230 nan 0.000 0.433 18 S N 0.055 115.844 115.700 0.149 0.000 2.355 18 S HA -0.108 4.363 4.470 0.001 0.000 0.222 18 S C 1.966 176.725 174.600 0.264 0.000 1.031 18 S CA 1.209 59.587 58.200 0.295 0.000 0.993 18 S CB -0.313 63.084 63.200 0.328 0.000 0.859 18 S HN 0.285 nan 8.310 nan 0.000 0.453 19 I N 1.739 122.424 120.570 0.191 0.000 2.208 19 I HA -0.216 3.954 4.170 0.001 0.000 0.245 19 I C 2.111 178.295 176.117 0.112 0.000 1.097 19 I CA 1.120 62.511 61.300 0.151 0.000 1.363 19 I CB -0.515 37.533 38.000 0.079 0.000 1.051 19 I HN 0.219 nan 8.210 nan 0.000 0.413 20 L N 0.399 121.656 121.223 0.058 0.000 2.012 20 L HA -0.244 4.097 4.340 0.001 0.000 0.210 20 L C 2.630 179.503 176.870 0.005 0.000 1.073 20 L CA 1.324 56.168 54.840 0.006 0.000 0.748 20 L CB -0.621 41.414 42.059 -0.040 0.000 0.891 20 L HN 0.169 nan 8.230 nan 0.000 0.431 21 K N 1.436 121.829 120.400 -0.012 0.000 2.074 21 K HA -0.199 4.122 4.320 0.001 0.000 0.209 21 K C 1.140 177.745 176.600 0.009 0.000 1.048 21 K CA 1.943 58.178 56.287 -0.087 0.000 0.926 21 K CB -0.162 32.124 32.500 -0.355 0.000 0.713 21 K HN 0.499 nan 8.250 nan 0.000 0.444 22 N N -0.552 118.220 118.700 0.119 0.000 2.351 22 N HA 0.086 4.827 4.740 0.001 0.000 0.254 22 N C -1.045 174.526 175.510 0.101 0.000 1.241 22 N CA -0.441 52.692 53.050 0.139 0.000 0.883 22 N CB -0.036 38.599 38.487 0.248 0.000 1.202 22 N HN -0.019 nan 8.380 nan 0.000 0.512 23 N N 1.126 119.869 118.700 0.072 0.000 2.272 23 N HA 0.447 5.188 4.740 0.001 0.000 0.305 23 N C -2.836 172.676 175.510 0.005 0.000 1.103 23 N CA -1.062 52.009 53.050 0.034 0.000 0.791 23 N CB 2.199 40.711 38.487 0.041 0.000 1.356 23 N HN 0.026 nan 8.380 nan 0.000 0.486 24 P HA 0.032 nan 4.420 nan 0.000 0.268 24 P C 0.921 178.204 177.300 -0.028 0.000 1.205 24 P CA -0.062 63.028 63.100 -0.017 0.000 0.771 24 P CB 0.563 32.243 31.700 -0.034 0.000 0.858 25 S N 1.028 116.734 115.700 0.010 0.000 2.370 25 S HA -0.171 4.300 4.470 0.001 0.000 0.226 25 S C 1.705 176.295 174.600 -0.016 0.000 1.033 25 S CA 1.627 59.833 58.200 0.011 0.000 1.011 25 S CB -1.392 61.874 63.200 0.111 0.000 0.852 25 S HN 0.404 nan 8.310 nan 0.000 0.457 26 S N 1.327 117.019 115.700 -0.014 0.000 2.500 26 S HA 0.131 4.602 4.470 0.001 0.000 0.239 26 S C 1.362 175.905 174.600 -0.095 0.000 0.989 26 S CA 0.714 58.892 58.200 -0.036 0.000 0.951 26 S CB -0.377 62.807 63.200 -0.027 0.000 0.759 26 S HN 0.369 nan 8.310 nan 0.000 0.523 27 L N 0.207 121.338 121.223 -0.154 0.000 2.529 27 L HA 0.269 4.609 4.340 0.001 0.000 0.223 27 L C 0.499 177.180 176.870 -0.315 0.000 1.113 27 L CA 0.544 55.184 54.840 -0.334 0.000 0.861 27 L CB -0.095 41.694 42.059 -0.450 0.000 1.012 27 L HN 0.203 nan 8.230 nan 0.000 0.461 28 C N 0.223 119.453 119.300 -0.116 0.000 2.865 28 C HA 0.315 4.775 4.460 0.001 0.000 0.545 28 C C 1.119 176.119 174.990 0.017 0.000 1.154 28 C CA -0.486 58.531 59.018 -0.001 0.000 1.375 28 C CB -1.751 25.976 27.740 -0.021 0.000 1.627 28 C HN 0.338 nan 8.230 nan 0.000 0.623 29 T N -0.110 114.475 114.554 0.052 0.000 2.902 29 T HA 0.169 4.520 4.350 0.001 0.000 0.280 29 T C 1.463 176.200 174.700 0.062 0.000 0.992 29 T CA -0.179 61.947 62.100 0.043 0.000 1.015 29 T CB 1.106 69.996 68.868 0.037 0.000 1.044 29 T HN 0.499 nan 8.240 nan 0.000 0.520 30 S N 1.909 117.624 115.700 0.026 0.000 2.359 30 S HA -0.137 4.334 4.470 0.001 0.000 0.224 30 S C 1.622 176.232 174.600 0.016 0.000 1.035 30 S CA 1.410 59.615 58.200 0.008 0.000 1.018 30 S CB -0.325 62.871 63.200 -0.007 0.000 0.876 30 S HN 0.720 nan 8.310 nan 0.000 0.448 31 D N -0.113 120.308 120.400 0.034 0.000 2.117 31 D HA -0.010 4.631 4.640 0.001 0.000 0.198 31 D C 0.877 177.208 176.300 0.051 0.000 0.982 31 D CA 0.705 54.725 54.000 0.033 0.000 0.828 31 D CB -0.374 40.449 40.800 0.039 0.000 0.967 31 D HN 0.426 nan 8.370 nan 0.000 0.464 35 E N 0.471 120.585 120.200 -0.143 0.000 2.110 35 E HA -0.113 4.238 4.350 0.001 0.000 0.193 35 E C 1.832 178.316 176.600 -0.193 0.000 0.988 35 E CA 1.822 58.135 56.400 -0.145 0.000 0.804 35 E CB -0.252 29.372 29.700 -0.128 0.000 0.745 35 E HN 0.403 nan 8.360 nan 0.000 0.458 36 S N -0.330 115.181 115.700 -0.316 0.000 2.383 36 S HA -0.053 4.418 4.470 0.001 0.000 0.227 36 S C 1.804 176.267 174.600 -0.229 0.000 1.026 36 S CA 1.028 59.026 58.200 -0.337 0.000 0.981 36 S CB 0.091 62.971 63.200 -0.533 0.000 0.818 36 S HN 0.267 nan 8.310 nan 0.000 0.472 37 V N 1.248 121.017 119.914 -0.242 0.000 3.471 37 V HA 0.203 4.324 4.120 0.001 0.000 0.258 37 V C 0.586 176.652 176.094 -0.047 0.000 1.192 37 V CA 0.690 62.879 62.300 -0.185 0.000 1.116 37 V CB -0.790 30.895 31.823 -0.231 0.000 0.792 37 V HN 0.718 nan 8.190 nan 0.000 0.459 38 N N 0.051 118.712 118.700 -0.066 0.000 2.814 38 N HA -0.162 4.579 4.740 0.001 0.000 0.247 38 N C -0.217 175.279 175.510 -0.024 0.000 1.089 38 N CA 1.003 54.032 53.050 -0.035 0.000 0.682 38 N CB -1.112 37.369 38.487 -0.009 0.000 0.970 38 N HN 0.534 nan 8.380 nan 0.000 0.554 39 T N -0.713 113.819 114.554 -0.036 0.000 2.590 39 T HA 0.656 5.007 4.350 0.001 0.000 0.282 39 T C -1.188 173.495 174.700 -0.028 0.000 0.989 39 T CA -0.059 62.027 62.100 -0.023 0.000 1.091 39 T CB 0.549 69.406 68.868 -0.017 0.000 1.460 39 T HN 0.492 nan 8.240 nan 0.000 0.499 40 N N 0.780 119.467 118.700 -0.022 0.000 2.370 40 N HA 0.504 5.245 4.740 0.001 0.000 0.303 40 N C -2.195 173.299 175.510 -0.026 0.000 1.103 40 N CA -1.722 51.315 53.050 -0.022 0.000 0.848 40 N CB 1.368 39.846 38.487 -0.015 0.000 1.235 40 N HN 0.182 nan 8.380 nan 0.000 0.496 41 P HA -0.151 nan 4.420 nan 0.000 0.221 41 P C 1.031 178.312 177.300 -0.032 0.000 1.145 41 P CA 0.594 63.678 63.100 -0.027 0.000 0.795 41 P CB 0.225 31.914 31.700 -0.018 0.000 0.775 42 V N -0.194 119.702 119.914 -0.030 0.000 2.358 42 V HA -0.168 3.953 4.120 0.001 0.000 0.246 42 V C 2.727 178.792 176.094 -0.047 0.000 1.047 42 V CA 1.434 63.712 62.300 -0.037 0.000 1.035 42 V CB -0.951 30.855 31.823 -0.028 0.000 0.658 42 V HN -0.036 nan 8.190 nan 0.000 0.452 43 V N 0.085 119.978 119.914 -0.036 0.000 2.295 43 V HA -0.252 3.869 4.120 0.001 0.000 0.246 43 V C 2.348 178.413 176.094 -0.049 0.000 1.049 43 V CA 1.834 64.114 62.300 -0.034 0.000 1.024 43 V CB -0.547 31.270 31.823 -0.011 0.000 0.648 43 V HN 0.366 nan 8.190 nan 0.000 0.447 44 I N 0.125 120.667 120.570 -0.046 0.000 2.087 44 I HA -0.314 3.857 4.170 0.001 0.000 0.240 44 I C 2.658 178.733 176.117 -0.071 0.000 1.054 44 I CA 2.021 63.290 61.300 -0.051 0.000 1.311 44 I CB -1.393 36.579 38.000 -0.046 0.000 1.024 44 I HN 0.324 nan 8.210 nan 0.000 0.402 45 R N 0.457 120.912 120.500 -0.074 0.000 2.103 45 R HA -0.238 4.103 4.340 0.001 0.000 0.242 45 R C 2.309 178.512 176.300 -0.160 0.000 1.142 45 R CA 1.752 57.795 56.100 -0.094 0.000 0.960 45 R CB -0.312 29.942 30.300 -0.075 0.000 0.858 45 R HN 0.215 nan 8.270 nan 0.000 0.439 46 K N 0.776 121.061 120.400 -0.193 0.000 2.025 46 K HA -0.032 4.289 4.320 0.001 0.000 0.207 46 K C 0.807 177.058 176.600 -0.582 0.000 1.049 46 K CA 1.088 57.158 56.287 -0.362 0.000 0.933 46 K CB -0.169 32.174 32.500 -0.262 0.000 0.714 46 K HN -0.002 nan 8.250 nan 0.000 0.438 50 Y N 3.042 123.324 120.300 -0.030 0.000 2.200 50 Y HA 0.229 4.779 4.550 0.001 0.000 0.290 50 Y C 2.212 178.054 175.900 -0.096 0.000 1.137 50 Y CA 1.170 59.242 58.100 -0.047 0.000 1.163 50 Y CB -0.744 37.708 38.460 -0.013 0.000 0.988 50 Y HN 0.290 nan 8.280 nan 0.000 0.518 51 L N -0.255 121.034 121.223 0.111 0.000 2.141 51 L HA -0.192 4.148 4.340 0.001 0.000 0.209 51 L C 2.460 179.277 176.870 -0.088 0.000 1.094 51 L CA 1.363 56.209 54.840 0.010 0.000 0.763 51 L CB -0.501 41.647 42.059 0.148 0.000 0.908 51 L HN 0.125 nan 8.230 nan 0.000 0.437 52 K N 0.393 120.775 120.400 -0.030 0.000 1.985 52 K HA -0.277 4.044 4.320 0.001 0.000 0.210 52 K C 2.253 178.814 176.600 -0.066 0.000 1.047 52 K CA 1.745 58.014 56.287 -0.029 0.000 0.932 52 K CB -0.050 32.444 32.500 -0.010 0.000 0.716 52 K HN 0.037 nan 8.250 nan 0.000 0.439 53 Q N 0.355 120.123 119.800 -0.053 0.000 2.170 53 Q HA -0.063 4.278 4.340 0.001 0.000 0.203 53 Q C 1.452 177.366 176.000 -0.144 0.000 0.976 53 Q CA 1.829 57.598 55.803 -0.058 0.000 0.858 53 Q CB -0.239 28.498 28.738 -0.002 0.000 0.907 53 Q HN 0.418 nan 8.270 nan 0.000 0.433 54 A N -1.066 121.575 122.820 -0.298 0.000 2.206 54 A HA 0.378 4.698 4.320 0.001 0.000 0.211 54 A C 1.535 178.791 177.584 -0.548 0.000 1.158 54 A CA 0.802 52.516 52.037 -0.539 0.000 0.761 54 A CB -0.606 17.800 19.000 -0.989 0.000 0.801 54 A HN 0.710 nan 8.150 nan 0.000 0.473 55 G N -2.030 106.588 108.800 -0.303 0.000 2.136 55 G HA2 -0.261 3.700 3.960 0.001 0.000 0.242 55 G HA3 -0.261 3.700 3.960 0.001 0.000 0.242 55 G C 0.389 175.369 174.900 0.133 0.000 0.989 55 G CA 0.464 45.529 45.100 -0.058 0.000 0.682 55 G HN 0.362 nan 8.290 nan 0.000 0.522 56 F N 0.067 120.053 119.950 0.059 0.000 2.416 56 F HA 0.413 4.941 4.527 0.001 0.000 0.296 56 F C 1.584 177.408 175.800 0.040 0.000 1.099 56 F CA 0.216 58.245 58.000 0.048 0.000 1.427 56 F CB -0.268 38.757 39.000 0.042 0.000 1.079 56 F HN 0.568 nan 8.300 nan 0.000 0.536 57 V N -2.349 117.678 119.914 0.188 0.000 3.078 57 V HA 0.628 4.749 4.120 0.001 0.000 0.311 57 V C -1.101 175.048 176.094 0.092 0.000 1.138 57 V CA -1.539 60.808 62.300 0.079 0.000 1.007 57 V CB 1.600 33.419 31.823 -0.007 0.000 1.045 57 V HN 0.157 nan 8.190 nan 0.000 0.432 58 Y N 1.068 121.393 120.300 0.042 0.000 2.496 58 Y HA 0.938 5.489 4.550 0.002 0.000 0.331 58 Y C -0.762 175.148 175.900 0.017 0.000 1.140 58 Y CA -1.593 56.521 58.100 0.023 0.000 1.166 58 Y CB 1.987 40.459 38.460 0.019 0.000 1.249 58 Y HN 0.510 nan 8.280 nan 0.000 0.479 59 V N 3.594 123.591 119.914 0.138 0.000 2.488 59 V HA 0.263 4.384 4.120 0.001 0.000 0.293 59 V C -0.756 175.417 176.094 0.132 0.000 1.027 59 V CA -0.988 61.349 62.300 0.062 0.000 0.862 59 V CB 1.059 32.885 31.823 0.006 0.000 1.008 59 V HN 0.876 nan 8.190 nan 0.000 0.428 65 G N -0.680 108.144 108.800 0.039 0.000 2.791 65 G HA2 0.750 4.711 3.960 0.001 0.000 0.158 65 G HA3 0.750 4.711 3.960 0.001 0.000 0.158 65 G C -1.120 173.767 174.900 -0.021 0.000 1.193 65 G CA 0.808 45.912 45.100 0.007 0.000 1.032 65 G HN 1.860 nan 8.290 nan 0.000 0.557 66 A N -1.617 121.123 122.820 -0.134 0.000 2.430 66 A HA 1.022 5.343 4.320 0.001 0.000 0.300 66 A C 0.091 177.323 177.584 -0.587 0.000 1.124 66 A CA 0.238 52.042 52.037 -0.387 0.000 0.766 66 A CB 1.649 20.500 19.000 -0.248 0.000 1.328 66 A HN 2.300 nan 8.150 nan 0.000 0.424 67 G N -0.897 107.186 108.800 -1.195 0.000 2.554 67 G HA2 0.516 4.477 3.960 0.001 0.000 0.306 67 G HA3 0.516 4.477 3.960 0.001 0.000 0.306 67 G C -1.475 173.127 174.900 -0.497 0.000 1.320 67 G CA -0.823 43.868 45.100 -0.681 0.000 0.800 67 G HN 0.725 nan 8.290 nan 0.000 0.481 68 L N 0.610 121.802 121.223 -0.051 0.000 2.371 68 L HA 0.398 4.739 4.340 0.001 0.000 0.272 68 L C 0.913 177.917 176.870 0.223 0.000 1.124 68 L CA -0.434 54.448 54.840 0.069 0.000 0.816 68 L CB 1.276 43.353 42.059 0.031 0.000 1.129 68 L HN 0.427 nan 8.230 nan 0.000 0.448 69 L N 1.472 122.818 121.223 0.205 0.000 2.575 69 L HA 0.200 4.541 4.340 0.001 0.000 0.228 69 L C 0.344 177.294 176.870 0.133 0.000 1.075 69 L CA 0.246 55.203 54.840 0.195 0.000 0.867 69 L CB 0.067 42.251 42.059 0.207 0.000 1.097 69 L HN 0.505 nan 8.230 nan 0.000 0.485 70 K N 0.593 121.064 120.400 0.119 0.000 2.208 70 K HA 0.290 4.611 4.320 0.001 0.000 0.247 70 K C -1.180 175.430 176.600 0.017 0.000 0.953 70 K CA -0.688 55.641 56.287 0.069 0.000 0.837 70 K CB 2.041 34.580 32.500 0.065 0.000 1.131 70 K HN -0.200 nan 8.250 nan 0.000 0.431 71 D N 1.117 121.523 120.400 0.010 0.000 2.382 71 D HA 0.037 4.678 4.640 0.001 0.000 0.245 71 D C 1.347 177.618 176.300 -0.050 0.000 1.120 71 D CA -0.055 53.945 54.000 0.001 0.000 0.890 71 D CB 0.690 41.518 40.800 0.045 0.000 1.201 71 D HN 0.341 nan 8.370 nan 0.000 0.433 72 L N 2.511 123.663 121.223 -0.117 0.000 2.137 72 L HA -0.250 4.090 4.340 0.001 0.000 0.213 72 L C 1.531 178.266 176.870 -0.224 0.000 1.085 72 L CA 1.354 56.058 54.840 -0.226 0.000 0.760 72 L CB -0.651 41.190 42.059 -0.364 0.000 0.893 72 L HN 0.666 nan 8.230 nan 0.000 0.434 73 H N -0.859 118.158 119.070 -0.089 0.000 2.524 73 H HA -0.061 4.496 4.556 0.002 0.000 0.282 73 H C 1.660 176.955 175.328 -0.055 0.000 1.016 73 H CA 0.618 56.632 56.048 -0.056 0.000 1.270 73 H CB 0.159 29.899 29.762 -0.037 0.000 1.394 73 H HN 0.199 nan 8.280 nan 0.000 0.568 74 E N 0.181 120.393 120.200 0.020 0.000 2.474 74 E HA 0.166 4.516 4.350 0.001 0.000 0.195 74 E C -0.139 176.411 176.600 -0.083 0.000 1.039 74 E CA 0.118 56.513 56.400 -0.008 0.000 0.881 74 E CB 0.552 30.256 29.700 0.007 0.000 0.970 74 E HN 0.459 nan 8.360 nan 0.000 0.486 75 I N 2.147 122.618 120.570 -0.164 0.000 2.359 75 I HA 0.096 4.267 4.170 0.001 0.000 0.284 75 I C 0.646 176.661 176.117 -0.171 0.000 1.018 75 I CA -0.570 60.554 61.300 -0.293 0.000 1.173 75 I CB 1.249 38.936 38.000 -0.521 0.000 1.326 75 I HN -0.167 nan 8.210 nan 0.000 0.462 76 T N 2.916 117.413 114.554 -0.095 0.000 2.816 76 T HA 0.347 4.697 4.350 0.001 0.000 0.282 76 T C 1.215 175.909 174.700 -0.010 0.000 0.993 76 T CA -0.634 61.445 62.100 -0.035 0.000 0.994 76 T CB 1.270 70.138 68.868 0.000 0.000 1.025 76 T HN 0.446 nan 8.240 nan 0.000 0.529 77 L N 0.574 121.818 121.223 0.035 0.000 2.201 77 L HA 0.021 4.362 4.340 0.001 0.000 0.212 77 L C 2.471 179.458 176.870 0.196 0.000 1.105 77 L CA 0.597 55.521 54.840 0.141 0.000 0.775 77 L CB -0.639 41.524 42.059 0.173 0.000 0.913 77 L HN 0.603 nan 8.230 nan 0.000 0.440 78 L N 0.060 121.312 121.223 0.049 0.000 2.056 78 L HA -0.207 4.134 4.340 0.001 0.000 0.207 78 L C 2.053 178.929 176.870 0.011 0.000 1.078 78 L CA 1.848 56.656 54.840 -0.054 0.000 0.749 78 L CB -0.624 41.357 42.059 -0.130 0.000 0.901 78 L HN 0.216 nan 8.230 nan 0.000 0.433 79 D N -0.815 119.654 120.400 0.114 0.000 2.144 79 D HA -0.162 4.479 4.640 0.001 0.000 0.199 79 D C 2.322 178.874 176.300 0.421 0.000 0.984 79 D CA 1.553 55.728 54.000 0.292 0.000 0.834 79 D CB -0.310 40.641 40.800 0.252 0.000 0.955 79 D HN 0.312 nan 8.370 nan 0.000 0.465 80 V N 0.657 120.763 119.914 0.321 0.000 2.358 80 V HA -0.262 3.859 4.120 0.001 0.000 0.246 80 V C 2.244 178.615 176.094 0.460 0.000 1.047 80 V CA 1.343 63.895 62.300 0.419 0.000 1.035 80 V CB -0.716 31.275 31.823 0.280 0.000 0.658 80 V HN 0.157 nan 8.190 nan 0.000 0.452 81 Y N 0.941 121.409 120.300 0.280 0.000 2.145 81 Y HA -0.311 4.240 4.550 0.002 0.000 0.286 81 Y C 2.575 178.495 175.900 0.032 0.000 1.145 81 Y CA 2.265 60.389 58.100 0.041 0.000 1.148 81 Y CB -0.533 37.768 38.460 -0.265 0.000 0.981 81 Y HN 0.400 nan 8.280 nan 0.000 0.507 82 H N -0.790 118.385 119.070 0.174 0.000 2.352 82 H HA -0.151 4.405 4.556 0.001 0.000 0.299 82 H C 2.351 177.648 175.328 -0.052 0.000 1.097 82 H CA 0.808 56.870 56.048 0.023 0.000 1.311 82 H CB -0.220 29.608 29.762 0.110 0.000 1.377 82 H HN 0.498 nan 8.280 nan 0.000 0.504 83 A N 0.744 123.667 122.820 0.172 0.000 1.908 83 A HA -0.171 4.150 4.320 0.001 0.000 0.218 83 A C 2.369 179.880 177.584 -0.123 0.000 1.181 83 A CA 2.076 54.130 52.037 0.029 0.000 0.627 83 A CB -0.745 18.312 19.000 0.096 0.000 0.818 83 A HN 0.376 nan 8.150 nan 0.000 0.445 84 V N -3.302 116.546 119.914 -0.110 0.000 3.621 84 V HA 0.240 4.361 4.120 0.001 0.000 0.285 84 V C 0.044 175.890 176.094 -0.413 0.000 1.346 84 V CA 0.400 62.527 62.300 -0.289 0.000 1.104 84 V CB -1.010 30.843 31.823 0.049 0.000 0.913 84 V HN 0.485 nan 8.190 nan 0.000 0.432 85 N N 0.500 118.973 118.700 -0.378 0.000 2.976 85 N HA 0.611 5.352 4.740 0.001 0.000 0.255 85 N C -0.851 174.486 175.510 -0.289 0.000 1.312 85 N CA -0.013 52.815 53.050 -0.370 0.000 0.897 85 N CB 2.013 40.192 38.487 -0.513 0.000 1.184 85 N HN 0.309 nan 8.380 nan 0.000 0.497 106 G N 0.720 109.520 108.800 0.000 0.000 2.572 106 G HA2 0.221 4.182 3.960 0.001 0.000 0.216 106 G HA3 0.221 4.182 3.960 0.001 0.000 0.216 106 G C 1.523 176.423 174.900 0.000 0.000 1.133 106 G CA 0.981 46.081 45.100 0.000 0.000 0.791 106 G HN 0.501 nan 8.290 nan 0.000 0.538 107 A N 1.630 124.450 122.820 0.000 0.000 1.872 107 A HA -0.016 4.305 4.320 0.001 0.000 0.214 107 A C 2.259 179.843 177.584 0.000 0.000 1.187 107 A CA 1.561 53.598 52.037 0.000 0.000 0.614 107 A CB -0.360 18.640 19.000 0.000 0.000 0.826 107 A HN 0.292 nan 8.150 nan 0.000 0.442 108 N N 0.458 119.158 118.700 0.000 0.000 2.104 108 N HA -0.145 4.596 4.740 0.001 0.000 0.190 108 N C 1.557 177.067 175.510 0.000 0.000 1.024 108 N CA 1.623 54.673 53.050 0.000 0.000 0.853 108 N CB -0.519 37.968 38.487 0.000 0.000 1.008 108 N HN 0.565 nan 8.380 nan 0.000 0.424 109 I N 0.658 121.228 120.570 0.000 0.000 2.252 109 I HA -0.262 3.909 4.170 0.001 0.000 0.245 109 I C 2.488 178.605 176.117 0.001 0.000 1.102 109 I CA 0.937 62.237 61.300 0.000 0.000 1.385 109 I CB -0.105 37.895 38.000 0.000 0.000 1.064 109 I HN 0.082 nan 8.210 nan 0.000 0.414 110 Q N 1.063 120.864 119.800 0.001 0.000 2.124 110 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 110 Q C 2.118 178.119 176.000 0.001 0.000 0.977 110 Q CA 2.141 57.944 55.803 0.001 0.000 0.850 110 Q CB -0.210 28.529 28.738 0.001 0.000 0.901 110 Q HN 0.504 nan 8.270 nan 0.000 0.429 111 A N -0.744 122.076 122.820 0.001 0.000 1.873 111 A HA -0.090 4.231 4.320 0.001 0.000 0.215 111 A C 2.261 179.846 177.584 0.001 0.000 1.186 111 A CA 1.475 53.513 52.037 0.001 0.000 0.616 111 A CB -0.839 18.161 19.000 0.001 0.000 0.823 111 A HN 0.261 nan 8.150 nan 0.000 0.442 112 V N 0.265 120.179 119.914 0.001 0.000 2.343 112 V HA -0.256 3.865 4.120 0.001 0.000 0.247 112 V C 2.563 178.658 176.094 0.001 0.000 1.051 112 V CA 1.944 64.244 62.300 0.001 0.000 1.036 112 V CB -0.734 31.090 31.823 0.000 0.000 0.654 112 V HN 0.557 nan 8.190 nan 0.000 0.451 113 L N -0.580 120.643 121.223 0.001 0.000 2.083 113 L HA -0.199 4.142 4.340 0.001 0.000 0.209 113 L C 2.524 179.395 176.870 0.001 0.000 1.083 113 L CA 1.585 56.425 54.840 0.000 0.000 0.752 113 L CB -0.532 41.527 42.059 0.000 0.000 0.899 113 L HN 0.358 nan 8.230 nan 0.000 0.433 114 E N 0.126 120.327 120.200 0.001 0.000 2.051 114 E HA -0.228 4.123 4.350 0.001 0.000 0.192 114 E C 2.254 178.855 176.600 0.003 0.000 0.991 114 E CA 1.099 57.501 56.400 0.002 0.000 0.799 114 E CB 0.077 29.778 29.700 0.003 0.000 0.748 114 E HN 0.290 nan 8.360 nan 0.000 0.449 115 I N 0.893 121.464 120.570 0.002 0.000 2.208 115 I HA -0.285 3.886 4.170 0.001 0.000 0.245 115 I C 2.320 178.438 176.117 0.001 0.000 1.097 115 I CA 1.444 62.745 61.300 0.002 0.000 1.363 115 I CB -0.814 37.187 38.000 0.002 0.000 1.051 115 I HN 0.229 nan 8.210 nan 0.000 0.413 116 I N 0.284 120.854 120.570 0.001 0.000 2.226 116 I HA -0.288 3.883 4.170 0.001 0.000 0.245 116 I C 2.388 178.504 176.117 -0.001 0.000 1.100 116 I CA 1.214 62.513 61.300 -0.000 0.000 1.374 116 I CB -0.186 37.813 38.000 -0.001 0.000 1.057 116 I HN 0.157 nan 8.210 nan 0.000 0.413 117 L N 0.234 121.456 121.223 -0.001 0.000 2.465 117 L HA -0.110 4.231 4.340 0.001 0.000 0.224 117 L C 2.292 179.162 176.870 -0.001 0.000 1.145 117 L CA 0.574 55.413 54.840 -0.002 0.000 0.834 117 L CB -0.265 41.793 42.059 -0.001 0.000 0.944 117 L HN 0.240 nan 8.230 nan 0.000 0.451 118 I N -0.458 120.113 120.570 0.002 0.000 2.315 118 I HA -0.321 3.850 4.170 0.001 0.000 0.251 118 I C 2.459 178.576 176.117 0.000 0.000 1.125 118 I CA 1.072 62.374 61.300 0.004 0.000 1.392 118 I CB -0.221 37.783 38.000 0.006 0.000 1.065 118 I HN 0.390 nan 8.210 nan 0.000 0.424 119 Q N 0.386 120.185 119.800 -0.003 0.000 2.172 119 Q HA -0.065 4.276 4.340 0.001 0.000 0.200 119 Q C 2.452 178.445 176.000 -0.012 0.000 0.964 119 Q CA 1.613 57.413 55.803 -0.006 0.000 0.855 119 Q CB -0.395 28.340 28.738 -0.005 0.000 0.918 119 Q HN 0.587 nan 8.270 nan 0.000 0.444 120 A N 0.658 123.470 122.820 -0.013 0.000 1.929 120 A HA -0.198 4.123 4.320 0.001 0.000 0.216 120 A C 2.153 179.719 177.584 -0.031 0.000 1.176 120 A CA 1.495 53.519 52.037 -0.021 0.000 0.628 120 A CB -0.355 18.634 19.000 -0.018 0.000 0.816 120 A HN 0.267 nan 8.150 nan 0.000 0.444 121 Q N 0.751 120.539 119.800 -0.021 0.000 2.030 121 Q HA -0.149 4.192 4.340 0.001 0.000 0.204 121 Q C 2.170 178.147 176.000 -0.039 0.000 0.986 121 Q CA 2.606 58.394 55.803 -0.025 0.000 0.843 121 Q CB -0.495 28.246 28.738 0.005 0.000 0.904 121 Q HN 0.579 nan 8.270 nan 0.000 0.420 122 S N 0.723 116.410 115.700 -0.020 0.000 2.382 122 S HA -0.004 4.467 4.470 0.001 0.000 0.228 122 S C 1.044 175.620 174.600 -0.039 0.000 1.027 122 S CA 0.483 58.670 58.200 -0.021 0.000 0.991 122 S CB -0.755 62.442 63.200 -0.006 0.000 0.823 122 S HN 0.615 nan 8.310 nan 0.000 0.469 126 E N 1.804 121.955 120.200 -0.080 0.000 2.106 126 E HA -0.078 4.273 4.350 0.001 0.000 0.192 126 E C 1.881 178.449 176.600 -0.053 0.000 0.984 126 E CA 1.497 57.868 56.400 -0.049 0.000 0.806 126 E CB 0.055 29.736 29.700 -0.031 0.000 0.750 126 E HN 0.094 nan 8.360 nan 0.000 0.458 127 V N 0.662 120.534 119.914 -0.070 0.000 2.343 127 V HA -0.243 3.878 4.120 0.001 0.000 0.247 127 V C 2.402 178.461 176.094 -0.057 0.000 1.051 127 V CA 1.709 63.974 62.300 -0.058 0.000 1.036 127 V CB -0.451 31.334 31.823 -0.063 0.000 0.654 127 V HN 0.330 nan 8.190 nan 0.000 0.451 128 L N -0.539 120.626 121.223 -0.098 0.000 2.156 128 L HA -0.118 4.223 4.340 0.001 0.000 0.208 128 L C 2.688 179.533 176.870 -0.040 0.000 1.095 128 L CA 1.416 56.212 54.840 -0.074 0.000 0.770 128 L CB -0.596 41.359 42.059 -0.174 0.000 0.914 128 L HN 0.260 nan 8.230 nan 0.000 0.439 129 R N 0.612 121.081 120.500 -0.051 0.000 2.120 129 R HA -0.129 4.212 4.340 0.001 0.000 0.234 129 R C 1.424 177.720 176.300 -0.007 0.000 1.123 129 R CA 1.270 57.357 56.100 -0.021 0.000 0.975 129 R CB -0.014 30.278 30.300 -0.013 0.000 0.866 129 R HN 0.349 nan 8.270 nan 0.000 0.446 130 N N 0.230 118.924 118.700 -0.010 0.000 2.515 130 N HA 0.062 4.803 4.740 0.001 0.000 0.191 130 N C -0.477 175.034 175.510 0.002 0.000 1.182 130 N CA 0.665 53.714 53.050 -0.002 0.000 0.879 130 N CB 0.233 38.717 38.487 -0.005 0.000 0.984 130 N HN 0.263 nan 8.380 nan 0.000 0.453 131 I N -0.350 120.221 120.570 0.002 0.000 2.533 131 I HA 0.196 4.367 4.170 0.001 0.000 0.290 131 I C 0.400 176.514 176.117 -0.006 0.000 1.056 131 I CA -0.797 60.505 61.300 0.003 0.000 1.057 131 I CB 2.162 40.166 38.000 0.007 0.000 1.240 131 I HN -0.142 nan 8.210 nan 0.000 0.423 135 Q N 0.172 119.890 119.800 -0.136 0.000 2.046 135 Q HA 0.157 4.498 4.340 0.001 0.000 0.200 135 Q C 2.436 178.441 176.000 0.008 0.000 0.975 135 Q CA 1.125 56.927 55.803 -0.003 0.000 0.836 135 Q CB -0.080 28.668 28.738 0.017 0.000 0.896 135 Q HN 0.356 nan 8.270 nan 0.000 0.428 136 L N 0.299 121.518 121.223 -0.008 0.000 2.012 136 L HA -0.193 4.148 4.340 0.001 0.000 0.210 136 L C 2.181 179.066 176.870 0.026 0.000 1.073 136 L CA 1.778 56.615 54.840 -0.004 0.000 0.748 136 L CB -0.642 41.405 42.059 -0.019 0.000 0.891 136 L HN 0.255 nan 8.230 nan 0.000 0.431 137 F N 1.231 121.118 119.950 -0.106 0.000 2.075 137 F HA -0.260 4.268 4.527 0.001 0.000 0.297 137 F C 2.410 178.178 175.800 -0.054 0.000 1.113 137 F CA 1.975 59.924 58.000 -0.084 0.000 1.218 137 F CB -0.114 38.825 39.000 -0.103 0.000 0.984 137 F HN 0.150 nan 8.300 nan 0.000 0.472 138 E N -0.526 119.784 120.200 0.185 0.000 2.114 138 E HA -0.286 4.065 4.350 0.001 0.000 0.199 138 E C 2.193 178.771 176.600 -0.036 0.000 1.008 138 E CA 2.293 58.748 56.400 0.092 0.000 0.810 138 E CB -0.372 29.410 29.700 0.137 0.000 0.739 138 E HN 0.601 nan 8.360 nan 0.000 0.456 139 T N -1.303 113.228 114.554 -0.038 0.000 3.014 139 T HA 0.010 4.361 4.350 0.001 0.000 0.263 139 T C 1.722 176.362 174.700 -0.100 0.000 1.078 139 T CA 0.396 62.464 62.100 -0.053 0.000 1.135 139 T CB -0.073 68.777 68.868 -0.030 0.000 0.895 139 T HN 0.056 nan 8.240 nan 0.000 0.480 140 L N 0.352 121.486 121.223 -0.149 0.000 2.591 140 L HA 0.253 4.594 4.340 0.001 0.000 0.228 140 L C 0.984 177.692 176.870 -0.270 0.000 1.133 140 L CA 0.094 54.820 54.840 -0.189 0.000 0.880 140 L CB -0.105 41.843 42.059 -0.185 0.000 1.033 140 L HN 0.303 nan 8.230 nan 0.000 0.450 141 Q N 0.509 120.107 119.800 -0.337 0.000 2.306 141 Q HA 0.499 4.840 4.340 0.001 0.000 0.269 141 Q C -0.456 175.434 176.000 -0.182 0.000 1.053 141 Q CA -0.331 55.261 55.803 -0.351 0.000 0.879 141 Q CB 2.597 30.953 28.738 -0.637 0.000 1.344 141 Q HN 0.224 nan 8.270 nan 0.000 0.464 142 E N 0.000 120.120 120.200 -0.133 0.000 2.725 142 E HA 0.000 4.351 4.350 0.001 0.000 0.291 142 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 142 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440