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 3kaw_1_D DATA FIRST_RESID 31 DATA SEQUENCE QAPEERCRLA AQACIRACER YLALCTESSR EQRQHAGDCA DLCRLAALLL DATA SEQUENCE ERRSPWAPAA CELAARYALA CAERCDGDEP LERECAGACR RFVEACRPLL 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 176.004 176.000 0.006 0.000 1.003 31 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 31 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 32 A N 1.801 124.625 122.820 0.006 0.000 2.466 32 A HA 0.377 4.697 4.320 0.000 0.000 0.238 32 A C -1.430 176.158 177.584 0.006 0.000 1.074 32 A CA -0.191 51.849 52.037 0.005 0.000 0.774 32 A CB -0.053 18.950 19.000 0.005 0.000 1.015 32 A HN 0.280 nan 8.150 nan 0.000 0.498 33 P HA -0.186 nan 4.420 nan 0.000 0.215 33 P C 0.672 177.976 177.300 0.007 0.000 1.153 33 P CA 1.641 64.741 63.100 0.001 0.000 0.853 33 P CB 0.104 31.800 31.700 -0.006 0.000 0.788 34 E N -0.243 119.964 120.200 0.011 0.000 2.204 34 E HA -0.189 4.162 4.350 0.000 0.000 0.195 34 E C 2.088 178.707 176.600 0.031 0.000 0.990 34 E CA 1.026 57.439 56.400 0.022 0.000 0.821 34 E CB -0.492 29.221 29.700 0.020 0.000 0.750 34 E HN 0.298 nan 8.360 nan 0.000 0.477 35 E N 0.898 121.113 120.200 0.025 0.000 2.051 35 E HA -0.119 4.231 4.350 0.000 0.000 0.189 35 E C 1.893 178.514 176.600 0.036 0.000 0.979 35 E CA 1.261 57.678 56.400 0.028 0.000 0.803 35 E CB 0.029 29.740 29.700 0.020 0.000 0.761 35 E HN 0.290 nan 8.360 nan 0.000 0.451 36 R N 0.049 120.567 120.500 0.030 0.000 2.092 36 R HA -0.067 4.273 4.340 0.000 0.000 0.231 36 R C 2.602 178.937 176.300 0.057 0.000 1.119 36 R CA 1.311 57.432 56.100 0.035 0.000 0.970 36 R CB -1.488 28.826 30.300 0.022 0.000 0.864 36 R HN 0.308 nan 8.270 nan 0.000 0.440 37 C N 1.616 120.948 119.300 0.054 0.000 2.425 37 C HA -0.006 4.454 4.460 0.000 0.000 0.277 37 C C 3.010 178.107 174.990 0.179 0.000 1.280 37 C CA 0.877 59.949 59.018 0.089 0.000 1.744 37 C CB -0.961 26.800 27.740 0.034 0.000 1.989 37 C HN 0.617 nan 8.230 nan 0.000 0.491 38 R N -0.215 120.358 120.500 0.122 0.000 2.075 38 R HA -0.088 4.252 4.340 0.000 0.000 0.232 38 R C 2.070 178.424 176.300 0.090 0.000 1.126 38 R CA 1.557 57.723 56.100 0.110 0.000 0.963 38 R CB -0.407 29.934 30.300 0.069 0.000 0.858 38 R HN 0.419 nan 8.270 nan 0.000 0.435 39 L N 0.975 122.244 121.223 0.075 0.000 2.046 39 L HA -0.074 4.266 4.340 0.000 0.000 0.208 39 L C 2.561 179.477 176.870 0.077 0.000 1.077 39 L CA 2.082 56.957 54.840 0.059 0.000 0.747 39 L CB -1.032 41.055 42.059 0.046 0.000 0.896 39 L HN 0.315 nan 8.230 nan 0.000 0.432 40 A N -0.832 122.062 122.820 0.124 0.000 1.908 40 A HA -0.178 4.142 4.320 0.000 0.000 0.218 40 A C 2.495 180.176 177.584 0.162 0.000 1.181 40 A CA 1.919 54.059 52.037 0.172 0.000 0.627 40 A CB -0.971 18.176 19.000 0.245 0.000 0.818 40 A HN 0.415 nan 8.150 nan 0.000 0.445 41 A N -0.721 122.206 122.820 0.179 0.000 1.883 41 A HA -0.266 4.054 4.320 0.000 0.000 0.217 41 A C 2.142 179.653 177.584 -0.121 0.000 1.186 41 A CA 1.841 53.790 52.037 -0.147 0.000 0.624 41 A CB -0.673 18.279 19.000 -0.079 0.000 0.822 41 A HN 0.669 nan 8.150 nan 0.000 0.444 42 Q N -0.867 118.916 119.800 -0.029 0.000 2.061 42 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 42 Q C 2.445 178.432 176.000 -0.022 0.000 0.984 42 Q CA 1.495 57.283 55.803 -0.025 0.000 0.846 42 Q CB -0.388 28.350 28.738 0.001 0.000 0.902 42 Q HN 0.699 nan 8.270 nan 0.000 0.421 43 A N 0.218 123.037 122.820 -0.002 0.000 1.930 43 A HA -0.199 4.121 4.320 0.000 0.000 0.217 43 A C 2.290 179.868 177.584 -0.010 0.000 1.175 43 A CA 1.290 53.330 52.037 0.005 0.000 0.627 43 A CB -1.117 17.897 19.000 0.024 0.000 0.815 43 A HN 0.584 nan 8.150 nan 0.000 0.443 44 C N -0.388 118.890 119.300 -0.036 0.000 2.432 44 C HA -0.085 4.376 4.460 0.000 0.000 0.277 44 C C 2.542 177.488 174.990 -0.073 0.000 1.249 44 C CA 1.128 60.108 59.018 -0.065 0.000 1.725 44 C CB -1.407 26.239 27.740 -0.156 0.000 2.028 44 C HN 0.602 nan 8.230 nan 0.000 0.477 45 I N 1.548 122.060 120.570 -0.097 0.000 2.194 45 I HA -0.257 3.914 4.170 0.000 0.000 0.246 45 I C 2.786 178.888 176.117 -0.026 0.000 1.093 45 I CA 2.373 63.631 61.300 -0.069 0.000 1.355 45 I CB -0.493 37.464 38.000 -0.072 0.000 1.046 45 I HN 0.506 nan 8.210 nan 0.000 0.413 46 R N 1.651 122.142 120.500 -0.016 0.000 2.092 46 R HA -0.035 4.305 4.340 0.000 0.000 0.231 46 R C 2.214 178.525 176.300 0.019 0.000 1.119 46 R CA 1.425 57.527 56.100 0.004 0.000 0.970 46 R CB -0.758 29.545 30.300 0.005 0.000 0.864 46 R HN 0.231 nan 8.270 nan 0.000 0.440 47 A N 0.826 123.656 122.820 0.016 0.000 1.898 47 A HA -0.070 4.250 4.320 0.000 0.000 0.216 47 A C 2.361 179.982 177.584 0.061 0.000 1.181 47 A CA 1.299 53.356 52.037 0.034 0.000 0.620 47 A CB -0.861 18.150 19.000 0.017 0.000 0.819 47 A HN 0.557 nan 8.150 nan 0.000 0.442 48 C N -0.531 118.790 119.300 0.036 0.000 2.453 48 C HA -0.076 4.384 4.460 0.000 0.000 0.277 48 C C 2.660 177.724 174.990 0.122 0.000 1.262 48 C CA 1.132 60.191 59.018 0.068 0.000 1.718 48 C CB -1.239 26.513 27.740 0.019 0.000 2.031 48 C HN 0.673 nan 8.230 nan 0.000 0.480 49 E N 0.242 120.481 120.200 0.065 0.000 2.118 49 E HA -0.256 4.094 4.350 0.000 0.000 0.195 49 E C 2.279 178.915 176.600 0.060 0.000 0.992 49 E CA 1.059 57.491 56.400 0.054 0.000 0.804 49 E CB -0.247 29.468 29.700 0.024 0.000 0.741 49 E HN 0.541 nan 8.360 nan 0.000 0.458 50 R N -0.076 120.465 120.500 0.069 0.000 2.092 50 R HA -0.174 4.166 4.340 0.000 0.000 0.231 50 R C 2.256 178.604 176.300 0.080 0.000 1.119 50 R CA 1.139 57.274 56.100 0.059 0.000 0.970 50 R CB -0.246 30.089 30.300 0.058 0.000 0.864 50 R HN 0.215 nan 8.270 nan 0.000 0.440 51 Y N 1.575 121.876 120.300 0.000 0.000 2.070 51 Y HA -0.160 4.390 4.550 0.000 0.000 0.279 51 Y C 1.426 177.327 175.900 0.001 0.000 1.134 51 Y CA 1.760 59.861 58.100 0.002 0.000 1.113 51 Y CB -0.279 38.185 38.460 0.005 0.000 0.981 51 Y HN 0.133 nan 8.280 nan 0.000 0.487 52 L N -0.822 120.429 121.223 0.046 0.000 2.873 52 L HA 0.447 4.787 4.340 0.000 0.000 0.252 52 L C 0.666 177.489 176.870 -0.078 0.000 1.266 52 L CA 0.743 55.532 54.840 -0.084 0.000 1.111 52 L CB -0.572 41.541 42.059 0.090 0.000 1.440 52 L HN 0.331 nan 8.230 nan 0.000 0.427 53 A N -0.623 122.139 122.820 -0.096 0.000 2.167 53 A HA 0.351 4.671 4.320 0.000 0.000 0.184 53 A C 1.293 178.833 177.584 -0.075 0.000 1.675 53 A CA 0.035 52.036 52.037 -0.061 0.000 1.215 53 A CB 0.207 19.193 19.000 -0.023 0.000 1.427 53 A HN 0.396 nan 8.150 nan 0.000 0.457 54 L N -1.001 120.163 121.223 -0.099 0.000 2.694 54 L HA 0.297 4.637 4.340 0.000 0.000 0.228 54 L C 1.126 177.923 176.870 -0.122 0.000 1.048 54 L CA 0.354 55.144 54.840 -0.083 0.000 0.887 54 L CB -0.245 41.788 42.059 -0.043 0.000 1.265 54 L HN 0.404 nan 8.230 nan 0.000 0.492 55 C N 1.228 120.401 119.300 -0.212 0.000 2.519 55 C HA 0.045 4.505 4.460 0.000 0.000 0.402 55 C C 2.006 176.874 174.990 -0.204 0.000 1.475 55 C CA 0.601 59.472 59.018 -0.246 0.000 1.504 55 C CB -0.711 26.715 27.740 -0.523 0.000 2.454 55 C HN 0.541 nan 8.230 nan 0.000 0.615 56 T N 3.292 117.776 114.554 -0.117 0.000 3.014 56 T HA -0.005 4.345 4.350 0.000 0.000 0.263 56 T C 1.028 175.683 174.700 -0.076 0.000 1.078 56 T CA 1.070 63.119 62.100 -0.086 0.000 1.135 56 T CB -0.047 68.789 68.868 -0.053 0.000 0.895 56 T HN 0.737 nan 8.240 nan 0.000 0.480 57 E N 2.836 122.995 120.200 -0.068 0.000 2.434 57 E HA 0.194 4.544 4.350 0.000 0.000 0.243 57 E C -0.048 176.528 176.600 -0.039 0.000 1.250 57 E CA -0.145 56.231 56.400 -0.041 0.000 1.568 57 E CB 0.046 29.737 29.700 -0.015 0.000 1.435 57 E HN 0.514 nan 8.360 nan 0.000 0.432 58 S N -0.406 115.244 115.700 -0.084 0.000 2.578 58 S HA 0.553 5.023 4.470 0.000 0.000 0.283 58 S C 0.509 175.097 174.600 -0.020 0.000 1.195 58 S CA -0.734 57.430 58.200 -0.060 0.000 1.050 58 S CB 1.923 64.989 63.200 -0.222 0.000 1.012 58 S HN 0.121 nan 8.310 nan 0.000 0.511 59 S N 1.587 117.299 115.700 0.019 0.000 2.738 59 S HA 0.423 4.893 4.470 0.000 0.000 0.284 59 S C 1.057 175.666 174.600 0.015 0.000 1.146 59 S CA -0.890 57.315 58.200 0.008 0.000 0.997 59 S CB 1.017 64.219 63.200 0.003 0.000 1.081 59 S HN 0.932 nan 8.310 nan 0.000 0.553 60 R N 0.412 120.918 120.500 0.010 0.000 2.081 60 R HA -0.088 4.252 4.340 0.000 0.000 0.235 60 R C 2.001 178.322 176.300 0.036 0.000 1.131 60 R CA 1.744 57.855 56.100 0.019 0.000 0.960 60 R CB -0.486 29.822 30.300 0.013 0.000 0.856 60 R HN 0.859 nan 8.270 nan 0.000 0.436 61 E N 0.240 120.453 120.200 0.021 0.000 2.051 61 E HA -0.227 4.123 4.350 0.000 0.000 0.192 61 E C 2.182 178.781 176.600 -0.002 0.000 0.991 61 E CA 1.603 58.014 56.400 0.020 0.000 0.799 61 E CB 0.032 29.705 29.700 -0.045 0.000 0.748 61 E HN 0.523 nan 8.360 nan 0.000 0.449 62 Q N 0.063 119.844 119.800 -0.031 0.000 2.124 62 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 62 Q C 2.166 178.283 176.000 0.195 0.000 0.977 62 Q CA 1.009 56.827 55.803 0.025 0.000 0.850 62 Q CB -0.079 28.736 28.738 0.129 0.000 0.901 62 Q HN 0.137 nan 8.270 nan 0.000 0.429 63 R N 0.387 120.987 120.500 0.167 0.000 2.115 63 R HA -0.121 4.219 4.340 0.000 0.000 0.230 63 R C 2.354 178.735 176.300 0.135 0.000 1.111 63 R CA 1.020 57.215 56.100 0.159 0.000 0.976 63 R CB -0.130 30.212 30.300 0.070 0.000 0.870 63 R HN 0.300 nan 8.270 nan 0.000 0.445 64 Q N 0.396 120.277 119.800 0.134 0.000 2.123 64 Q HA -0.159 4.181 4.340 0.000 0.000 0.199 64 Q C 1.349 177.430 176.000 0.135 0.000 0.966 64 Q CA 1.670 57.542 55.803 0.116 0.000 0.845 64 Q CB 0.038 28.845 28.738 0.114 0.000 0.907 64 Q HN 0.421 nan 8.270 nan 0.000 0.439 65 H N 0.322 119.397 119.070 0.009 0.000 2.299 65 H HA 0.045 4.601 4.556 -0.000 0.000 0.302 65 H C 1.949 177.275 175.328 -0.003 0.000 1.078 65 H CA 1.970 58.014 56.048 -0.005 0.000 1.323 65 H CB -0.400 29.362 29.762 0.000 0.000 1.381 65 H HN 0.411 nan 8.280 nan 0.000 0.498 66 A N 0.164 123.079 122.820 0.158 0.000 1.933 66 A HA -0.090 4.230 4.320 0.000 0.000 0.218 66 A C 2.677 180.304 177.584 0.071 0.000 1.175 66 A CA 1.668 53.761 52.037 0.093 0.000 0.628 66 A CB -1.131 17.981 19.000 0.187 0.000 0.814 66 A HN 0.508 nan 8.150 nan 0.000 0.444 67 G N -0.436 108.410 108.800 0.076 0.000 2.394 67 G HA2 -0.155 3.805 3.960 0.000 0.000 0.215 67 G HA3 -0.155 3.805 3.960 0.000 0.000 0.215 67 G C 1.085 175.985 174.900 -0.001 0.000 1.165 67 G CA 1.085 46.207 45.100 0.036 0.000 0.784 67 G HN 0.445 nan 8.290 nan 0.000 0.535 68 D N -0.319 120.067 120.400 -0.022 0.000 2.224 68 D HA -0.067 4.573 4.640 0.000 0.000 0.205 68 D C 2.315 178.584 176.300 -0.051 0.000 0.965 68 D CA 0.554 54.515 54.000 -0.066 0.000 0.852 68 D CB -0.376 40.336 40.800 -0.146 0.000 0.947 68 D HN 0.272 nan 8.370 nan 0.000 0.494 69 C N 0.971 120.253 119.300 -0.031 0.000 2.453 69 C HA 0.058 4.518 4.460 0.000 0.000 0.277 69 C C 2.891 177.843 174.990 -0.064 0.000 1.262 69 C CA 1.226 60.230 59.018 -0.024 0.000 1.718 69 C CB -0.980 26.756 27.740 -0.005 0.000 2.031 69 C HN 0.332 nan 8.230 nan 0.000 0.480 70 A N 0.363 123.154 122.820 -0.049 0.000 1.908 70 A HA -0.217 4.103 4.320 0.000 0.000 0.218 70 A C 1.908 179.454 177.584 -0.062 0.000 1.181 70 A CA 2.373 54.373 52.037 -0.061 0.000 0.627 70 A CB -0.766 18.219 19.000 -0.025 0.000 0.818 70 A HN 0.690 nan 8.150 nan 0.000 0.445 71 D N -0.543 119.833 120.400 -0.040 0.000 2.144 71 D HA -0.075 4.565 4.640 0.000 0.000 0.200 71 D C 1.805 178.088 176.300 -0.028 0.000 0.978 71 D CA 0.865 54.847 54.000 -0.030 0.000 0.833 71 D CB -0.225 40.562 40.800 -0.021 0.000 0.961 71 D HN 0.270 nan 8.370 nan 0.000 0.470 72 L N 0.659 121.865 121.223 -0.028 0.000 2.046 72 L HA -0.143 4.197 4.340 0.000 0.000 0.208 72 L C 2.587 179.430 176.870 -0.046 0.000 1.077 72 L CA 1.104 55.944 54.840 0.001 0.000 0.747 72 L CB -0.764 41.326 42.059 0.051 0.000 0.896 72 L HN 0.118 nan 8.230 nan 0.000 0.432 73 C N -1.459 117.737 119.300 -0.174 0.000 2.435 73 C HA -0.115 4.345 4.460 0.000 0.000 0.279 73 C C 2.950 177.847 174.990 -0.154 0.000 1.321 73 C CA 0.418 59.233 59.018 -0.338 0.000 1.752 73 C CB -0.813 26.615 27.740 -0.520 0.000 1.959 73 C HN 0.474 nan 8.230 nan 0.000 0.500 74 R N 0.425 120.871 120.500 -0.091 0.000 2.066 74 R HA -0.128 4.212 4.340 0.000 0.000 0.232 74 R C 2.142 178.439 176.300 -0.005 0.000 1.131 74 R CA 1.452 57.528 56.100 -0.041 0.000 0.955 74 R CB -0.486 29.796 30.300 -0.030 0.000 0.851 74 R HN 0.468 nan 8.270 nan 0.000 0.432 75 L N 0.554 121.782 121.223 0.008 0.000 2.017 75 L HA -0.096 4.244 4.340 0.000 0.000 0.208 75 L C 2.195 179.104 176.870 0.063 0.000 1.073 75 L CA 2.222 57.086 54.840 0.040 0.000 0.745 75 L CB -0.683 41.406 42.059 0.050 0.000 0.894 75 L HN 0.221 nan 8.230 nan 0.000 0.432 76 A N -0.119 122.747 122.820 0.078 0.000 1.865 76 A HA -0.178 4.142 4.320 0.000 0.000 0.217 76 A C 2.499 180.151 177.584 0.114 0.000 1.191 76 A CA 2.292 54.410 52.037 0.136 0.000 0.623 76 A CB -1.461 17.689 19.000 0.248 0.000 0.826 76 A HN 0.632 nan 8.150 nan 0.000 0.444 77 A N -0.586 122.279 122.820 0.076 0.000 1.948 77 A HA -0.102 4.218 4.320 0.000 0.000 0.220 77 A C 2.216 179.830 177.584 0.049 0.000 1.177 77 A CA 1.649 53.723 52.037 0.062 0.000 0.636 77 A CB -0.618 18.395 19.000 0.022 0.000 0.815 77 A HN 0.499 nan 8.150 nan 0.000 0.449 78 L N -0.791 120.458 121.223 0.042 0.000 2.027 78 L HA -0.157 4.183 4.340 0.000 0.000 0.206 78 L C 2.455 179.349 176.870 0.041 0.000 1.074 78 L CA 1.208 56.069 54.840 0.036 0.000 0.745 78 L CB -0.421 41.658 42.059 0.034 0.000 0.898 78 L HN 0.390 nan 8.230 nan 0.000 0.433 79 L N -0.846 120.413 121.223 0.060 0.000 2.291 79 L HA -0.173 4.167 4.340 0.000 0.000 0.214 79 L C 2.330 179.231 176.870 0.051 0.000 1.120 79 L CA 0.686 55.563 54.840 0.061 0.000 0.799 79 L CB -0.321 41.799 42.059 0.101 0.000 0.925 79 L HN 0.305 nan 8.230 nan 0.000 0.446 80 L N -0.495 120.763 121.223 0.060 0.000 2.131 80 L HA -0.125 4.215 4.340 0.000 0.000 0.206 80 L C 2.593 179.483 176.870 0.034 0.000 1.087 80 L CA 0.890 55.762 54.840 0.053 0.000 0.767 80 L CB -0.280 41.823 42.059 0.073 0.000 0.917 80 L HN 0.278 nan 8.230 nan 0.000 0.441 81 E N 0.645 120.863 120.200 0.030 0.000 2.077 81 E HA -0.199 4.151 4.350 0.000 0.000 0.193 81 E C 1.880 178.484 176.600 0.007 0.000 0.989 81 E CA 0.973 57.384 56.400 0.019 0.000 0.800 81 E CB 0.191 29.901 29.700 0.017 0.000 0.746 81 E HN 0.382 nan 8.360 nan 0.000 0.452 82 R N 0.192 120.694 120.500 0.003 0.000 2.319 82 R HA 0.090 4.430 4.340 0.000 0.000 0.204 82 R C 0.070 176.356 176.300 -0.023 0.000 0.954 82 R CA -0.084 56.008 56.100 -0.014 0.000 1.066 82 R CB 0.124 30.410 30.300 -0.023 0.000 0.991 82 R HN -0.037 nan 8.270 nan 0.000 0.486 83 R N 0.869 121.364 120.500 -0.009 0.000 3.322 83 R HA -0.144 4.196 4.340 0.000 0.000 0.253 83 R C -0.475 175.807 176.300 -0.031 0.000 0.987 83 R CA 0.515 56.608 56.100 -0.012 0.000 0.666 83 R CB -2.279 28.011 30.300 -0.015 0.000 1.072 83 R HN 0.166 nan 8.270 nan 0.000 0.447 84 S N 0.535 116.217 115.700 -0.030 0.000 2.548 84 S HA 0.357 4.827 4.470 0.000 0.000 0.277 84 S C -0.746 173.830 174.600 -0.041 0.000 1.315 84 S CA -1.070 57.086 58.200 -0.074 0.000 1.050 84 S CB 0.982 64.151 63.200 -0.052 0.000 0.918 84 S HN 0.237 nan 8.310 nan 0.000 0.497 85 P HA 0.016 nan 4.420 nan 0.000 0.230 85 P C 0.416 177.844 177.300 0.214 0.000 1.158 85 P CA 0.731 63.831 63.100 -0.001 0.000 0.769 85 P CB 0.015 31.675 31.700 -0.067 0.000 0.807 86 W N -0.085 121.221 121.300 0.009 0.000 3.278 86 W HA 0.432 5.093 4.660 0.002 0.000 0.308 86 W C 2.125 178.653 176.519 0.016 0.000 1.253 86 W CA -0.482 56.870 57.345 0.011 0.000 1.759 86 W CB -1.412 28.056 29.460 0.013 0.000 1.093 86 W HN -0.003 nan 8.180 nan 0.000 0.648 87 A N 2.414 125.360 122.820 0.209 0.000 1.883 87 A HA -0.184 4.136 4.320 0.000 0.000 0.217 87 A C 0.319 177.970 177.584 0.111 0.000 1.186 87 A CA 1.967 54.087 52.037 0.138 0.000 0.624 87 A CB -1.911 17.143 19.000 0.090 0.000 0.822 87 A HN 0.056 nan 8.150 nan 0.000 0.444 88 P HA -0.190 nan 4.420 nan 0.000 0.215 88 P C 1.567 178.895 177.300 0.046 0.000 1.153 88 P CA 2.103 65.234 63.100 0.052 0.000 0.853 88 P CB -0.229 31.497 31.700 0.043 0.000 0.788 89 A N 0.303 123.160 122.820 0.062 0.000 1.972 89 A HA -0.024 4.296 4.320 0.000 0.000 0.219 89 A C 2.476 180.083 177.584 0.038 0.000 1.169 89 A CA 2.061 54.114 52.037 0.026 0.000 0.635 89 A CB -1.402 17.594 19.000 -0.008 0.000 0.810 89 A HN 0.259 nan 8.150 nan 0.000 0.446 90 A N -1.253 121.614 122.820 0.078 0.000 1.930 90 A HA -0.073 4.247 4.320 0.000 0.000 0.215 90 A C 2.235 179.885 177.584 0.110 0.000 1.176 90 A CA 1.417 53.511 52.037 0.095 0.000 0.632 90 A CB -1.111 17.963 19.000 0.122 0.000 0.819 90 A HN 0.566 nan 8.150 nan 0.000 0.445 91 C N -0.724 118.634 119.300 0.097 0.000 2.425 91 C HA -0.048 4.412 4.460 0.000 0.000 0.277 91 C C 2.646 177.647 174.990 0.018 0.000 1.280 91 C CA 1.281 60.347 59.018 0.081 0.000 1.744 91 C CB -1.007 26.736 27.740 0.005 0.000 1.989 91 C HN 0.826 nan 8.230 nan 0.000 0.491 92 E N 0.978 121.178 120.200 -0.001 0.000 2.038 92 E HA -0.226 4.124 4.350 0.000 0.000 0.195 92 E C 2.066 178.644 176.600 -0.036 0.000 1.000 92 E CA 1.285 57.664 56.400 -0.035 0.000 0.803 92 E CB -0.461 29.218 29.700 -0.034 0.000 0.750 92 E HN 0.607 nan 8.360 nan 0.000 0.448 93 L N -0.084 121.139 121.223 0.000 0.000 2.012 93 L HA -0.178 4.162 4.340 0.000 0.000 0.210 93 L C 2.433 179.343 176.870 0.067 0.000 1.073 93 L CA 1.654 56.497 54.840 0.006 0.000 0.748 93 L CB -0.469 41.635 42.059 0.075 0.000 0.891 93 L HN 0.358 nan 8.230 nan 0.000 0.431 94 A N -0.271 122.646 122.820 0.162 0.000 1.877 94 A HA -0.191 4.129 4.320 0.000 0.000 0.216 94 A C 2.437 180.219 177.584 0.329 0.000 1.186 94 A CA 1.745 53.956 52.037 0.290 0.000 0.620 94 A CB -0.972 18.278 19.000 0.418 0.000 0.822 94 A HN 0.583 nan 8.150 nan 0.000 0.443 95 A N -0.232 122.695 122.820 0.178 0.000 1.908 95 A HA -0.210 4.110 4.320 0.000 0.000 0.218 95 A C 2.253 179.838 177.584 0.002 0.000 1.181 95 A CA 1.908 53.964 52.037 0.030 0.000 0.627 95 A CB -0.582 18.326 19.000 -0.153 0.000 0.818 95 A HN 0.587 nan 8.150 nan 0.000 0.445 96 R N -1.661 118.778 120.500 -0.102 0.000 2.094 96 R HA -0.217 4.123 4.340 0.000 0.000 0.239 96 R C 1.740 177.901 176.300 -0.232 0.000 1.137 96 R CA 2.311 58.265 56.100 -0.245 0.000 0.943 96 R CB -0.456 29.565 30.300 -0.465 0.000 0.850 96 R HN 0.563 nan 8.270 nan 0.000 0.433 97 Y N -0.198 120.117 120.300 0.026 0.000 2.544 97 Y HA 0.190 4.739 4.550 -0.001 0.000 0.286 97 Y C 2.121 178.036 175.900 0.024 0.000 1.141 97 Y CA 0.344 58.439 58.100 -0.008 0.000 1.299 97 Y CB -0.258 38.173 38.460 -0.049 0.000 1.030 97 Y HN 0.248 nan 8.280 nan 0.000 0.543 98 A N 0.618 123.558 122.820 0.199 0.000 1.873 98 A HA -0.149 4.171 4.320 0.000 0.000 0.215 98 A C 2.063 179.729 177.584 0.137 0.000 1.186 98 A CA 1.936 54.090 52.037 0.195 0.000 0.616 98 A CB -1.004 18.212 19.000 0.360 0.000 0.823 98 A HN 0.448 nan 8.150 nan 0.000 0.442 99 L N -1.752 119.533 121.223 0.102 0.000 2.156 99 L HA 0.227 4.567 4.340 0.000 0.000 0.208 99 L C 2.390 179.311 176.870 0.085 0.000 1.095 99 L CA 1.770 56.653 54.840 0.071 0.000 0.770 99 L CB -1.404 40.675 42.059 0.034 0.000 0.914 99 L HN 0.175 nan 8.230 nan 0.000 0.439 100 A N -0.511 122.378 122.820 0.116 0.000 1.933 100 A HA -0.220 4.100 4.320 0.000 0.000 0.218 100 A C 2.510 180.250 177.584 0.259 0.000 1.175 100 A CA 1.654 53.796 52.037 0.174 0.000 0.628 100 A CB -1.400 17.720 19.000 0.200 0.000 0.814 100 A HN 0.691 nan 8.150 nan 0.000 0.444 101 C N -0.703 118.728 119.300 0.219 0.000 2.446 101 C HA 0.151 4.611 4.460 0.000 0.000 0.277 101 C C 3.119 178.144 174.990 0.058 0.000 1.275 101 C CA 1.115 60.252 59.018 0.199 0.000 1.727 101 C CB -1.310 26.494 27.740 0.107 0.000 2.010 101 C HN 0.672 nan 8.230 nan 0.000 0.486 102 A N 0.274 123.121 122.820 0.045 0.000 1.933 102 A HA -0.176 4.145 4.320 0.000 0.000 0.218 102 A C 2.017 179.599 177.584 -0.002 0.000 1.175 102 A CA 1.964 54.002 52.037 0.003 0.000 0.628 102 A CB -0.646 18.368 19.000 0.022 0.000 0.814 102 A HN 0.796 nan 8.150 nan 0.000 0.444 103 E N -0.895 119.322 120.200 0.028 0.000 2.047 103 E HA -0.155 4.195 4.350 0.000 0.000 0.191 103 E C 2.283 178.878 176.600 -0.008 0.000 0.987 103 E CA 1.120 57.531 56.400 0.017 0.000 0.799 103 E CB -0.119 29.604 29.700 0.039 0.000 0.752 103 E HN 0.372 nan 8.360 nan 0.000 0.449 104 R N -0.190 120.298 120.500 -0.019 0.000 2.148 104 R HA 0.016 4.356 4.340 0.000 0.000 0.223 104 R C 1.709 177.944 176.300 -0.107 0.000 1.088 104 R CA 0.789 56.828 56.100 -0.102 0.000 0.985 104 R CB -0.067 30.055 30.300 -0.297 0.000 0.880 104 R HN 0.204 nan 8.270 nan 0.000 0.451 105 C N 0.181 119.408 119.300 -0.122 0.000 2.906 105 C HA 0.210 4.670 4.460 0.000 0.000 0.274 105 C C 0.264 175.169 174.990 -0.141 0.000 1.257 105 C CA -1.140 57.754 59.018 -0.207 0.000 1.695 105 C CB -0.578 26.881 27.740 -0.468 0.000 1.958 105 C HN 0.309 nan 8.230 nan 0.000 0.619 106 D N 1.108 121.464 120.400 -0.073 0.000 2.425 106 D HA 0.449 5.090 4.640 0.000 0.000 0.247 106 D C 0.365 176.659 176.300 -0.009 0.000 1.147 106 D CA 1.186 55.163 54.000 -0.037 0.000 0.879 106 D CB 0.953 41.741 40.800 -0.020 0.000 1.179 106 D HN 0.476 nan 8.370 nan 0.000 0.456 107 G N 2.508 111.313 108.800 0.008 0.000 2.749 107 G HA2 0.210 4.170 3.960 0.000 0.000 0.300 107 G HA3 0.210 4.170 3.960 0.000 0.000 0.300 107 G C 0.037 174.953 174.900 0.026 0.000 1.352 107 G CA -0.427 44.688 45.100 0.026 0.000 0.789 107 G HN 0.323 nan 8.290 nan 0.000 0.509 108 D N -0.230 120.187 120.400 0.028 0.000 2.162 108 D HA 0.102 4.742 4.640 0.000 0.000 0.205 108 D C 0.831 177.148 176.300 0.029 0.000 0.964 108 D CA 0.639 54.653 54.000 0.023 0.000 0.847 108 D CB 0.210 41.021 40.800 0.018 0.000 0.988 108 D HN 0.448 nan 8.370 nan 0.000 0.480 109 E N 1.573 121.795 120.200 0.038 0.000 2.442 109 E HA -0.025 4.325 4.350 0.000 0.000 0.262 109 E C -1.446 175.183 176.600 0.049 0.000 1.004 109 E CA -0.952 55.472 56.400 0.041 0.000 0.928 109 E CB 0.864 30.592 29.700 0.047 0.000 0.937 109 E HN 0.102 nan 8.360 nan 0.000 0.446 110 P HA -0.231 nan 4.420 nan 0.000 0.214 110 P C 1.169 178.506 177.300 0.061 0.000 1.169 110 P CA 1.298 64.423 63.100 0.042 0.000 0.908 110 P CB 0.147 31.867 31.700 0.033 0.000 0.791 111 L N -0.149 121.125 121.223 0.084 0.000 2.187 111 L HA -0.134 4.206 4.340 0.000 0.000 0.213 111 L C 2.581 179.569 176.870 0.197 0.000 1.100 111 L CA 1.673 56.596 54.840 0.137 0.000 0.765 111 L CB -1.552 40.594 42.059 0.145 0.000 0.904 111 L HN 0.046 nan 8.230 nan 0.000 0.437 112 E N -0.648 119.653 120.200 0.168 0.000 2.046 112 E HA -0.212 4.138 4.350 0.000 0.000 0.190 112 E C 2.203 178.813 176.600 0.016 0.000 0.982 112 E CA 1.056 57.529 56.400 0.122 0.000 0.800 112 E CB -0.092 29.682 29.700 0.124 0.000 0.756 112 E HN 0.495 nan 8.360 nan 0.000 0.449 113 R N 1.406 121.923 120.500 0.029 0.000 2.115 113 R HA -0.059 4.281 4.340 0.000 0.000 0.230 113 R C 1.740 178.044 176.300 0.007 0.000 1.111 113 R CA 1.479 57.586 56.100 0.011 0.000 0.976 113 R CB -0.315 29.996 30.300 0.017 0.000 0.870 113 R HN 0.093 nan 8.270 nan 0.000 0.445 114 E N 0.219 120.431 120.200 0.021 0.000 2.106 114 E HA -0.179 4.171 4.350 0.000 0.000 0.192 114 E C 2.014 178.617 176.600 0.005 0.000 0.984 114 E CA 1.285 57.698 56.400 0.021 0.000 0.806 114 E CB -0.193 29.530 29.700 0.038 0.000 0.750 114 E HN 0.472 nan 8.360 nan 0.000 0.458 115 C N 0.515 119.803 119.300 -0.020 0.000 2.462 115 C HA -0.004 4.456 4.460 0.000 0.000 0.278 115 C C 2.891 177.831 174.990 -0.082 0.000 1.253 115 C CA 1.211 60.180 59.018 -0.082 0.000 1.713 115 C CB -0.858 26.726 27.740 -0.260 0.000 2.049 115 C HN 0.475 nan 8.230 nan 0.000 0.477 116 A N 0.369 123.137 122.820 -0.086 0.000 1.930 116 A HA 0.121 4.441 4.320 0.000 0.000 0.217 116 A C 2.439 180.018 177.584 -0.008 0.000 1.175 116 A CA 2.056 54.064 52.037 -0.049 0.000 0.627 116 A CB -1.423 17.550 19.000 -0.045 0.000 0.815 116 A HN 0.734 nan 8.150 nan 0.000 0.443 117 G N -0.369 108.429 108.800 -0.003 0.000 2.421 117 G HA2 -0.009 3.951 3.960 0.000 0.000 0.216 117 G HA3 -0.009 3.951 3.960 0.000 0.000 0.216 117 G C 1.756 176.672 174.900 0.028 0.000 1.171 117 G CA 1.421 46.529 45.100 0.013 0.000 0.775 117 G HN 0.784 nan 8.290 nan 0.000 0.543 118 A N -0.119 122.715 122.820 0.024 0.000 1.933 118 A HA -0.054 4.267 4.320 0.000 0.000 0.218 118 A C 2.590 180.220 177.584 0.076 0.000 1.175 118 A CA 1.766 53.828 52.037 0.041 0.000 0.628 118 A CB -0.960 18.053 19.000 0.021 0.000 0.814 118 A HN 0.427 nan 8.150 nan 0.000 0.444 119 C N -0.869 118.467 119.300 0.060 0.000 2.413 119 C HA -0.113 4.347 4.460 0.000 0.000 0.277 119 C C 2.856 177.939 174.990 0.155 0.000 1.228 119 C CA 1.178 60.264 59.018 0.113 0.000 1.731 119 C CB -1.335 26.445 27.740 0.068 0.000 2.042 119 C HN 0.618 nan 8.230 nan 0.000 0.468 120 R N 0.352 120.903 120.500 0.085 0.000 2.091 120 R HA -0.165 4.175 4.340 0.000 0.000 0.238 120 R C 2.475 178.810 176.300 0.060 0.000 1.136 120 R CA 1.451 57.587 56.100 0.059 0.000 0.959 120 R CB -0.472 29.847 30.300 0.032 0.000 0.856 120 R HN 0.566 nan 8.270 nan 0.000 0.437 121 R N 0.318 120.863 120.500 0.076 0.000 2.083 121 R HA -0.193 4.147 4.340 0.000 0.000 0.237 121 R C 2.141 178.499 176.300 0.097 0.000 1.137 121 R CA 1.707 57.849 56.100 0.070 0.000 0.951 121 R CB -0.364 29.981 30.300 0.074 0.000 0.851 121 R HN 0.175 nan 8.270 nan 0.000 0.434 122 F N 1.090 121.042 119.950 0.002 0.000 2.075 122 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 122 F C 2.003 177.804 175.800 0.002 0.000 1.113 122 F CA 1.566 59.569 58.000 0.004 0.000 1.218 122 F CB -0.627 38.377 39.000 0.008 0.000 0.984 122 F HN -0.186 nan 8.300 nan 0.000 0.472 123 V N 0.837 120.682 119.914 -0.114 0.000 2.282 123 V HA -0.317 3.804 4.120 0.000 0.000 0.249 123 V C 2.436 178.404 176.094 -0.210 0.000 1.057 123 V CA 2.308 64.478 62.300 -0.216 0.000 1.032 123 V CB -0.761 31.032 31.823 -0.050 0.000 0.645 123 V HN 0.329 nan 8.190 nan 0.000 0.447 124 E N 0.187 120.317 120.200 -0.116 0.000 2.204 124 E HA -0.097 4.253 4.350 0.000 0.000 0.194 124 E C 2.170 178.706 176.600 -0.107 0.000 0.989 124 E CA 1.336 57.682 56.400 -0.089 0.000 0.824 124 E CB -0.396 29.279 29.700 -0.042 0.000 0.756 124 E HN 0.621 nan 8.360 nan 0.000 0.477 125 A N 0.016 122.753 122.820 -0.139 0.000 2.169 125 A HA -0.027 4.293 4.320 0.000 0.000 0.212 125 A C 2.351 179.826 177.584 -0.182 0.000 1.153 125 A CA 0.312 52.277 52.037 -0.119 0.000 0.756 125 A CB -0.356 18.608 19.000 -0.060 0.000 0.813 125 A HN 0.262 nan 8.150 nan 0.000 0.471 126 C N -1.198 117.917 119.300 -0.310 0.000 2.505 126 C HA 0.056 4.516 4.460 0.000 0.000 0.279 126 C C 2.703 177.591 174.990 -0.171 0.000 1.316 126 C CA 0.563 59.397 59.018 -0.306 0.000 1.720 126 C CB -1.053 26.400 27.740 -0.479 0.000 2.050 126 C HN 0.644 nan 8.230 nan 0.000 0.493 127 R N 1.145 121.556 120.500 -0.148 0.000 2.119 127 R HA -0.137 4.203 4.340 0.000 0.000 0.246 127 R C -0.713 175.546 176.300 -0.068 0.000 1.146 127 R CA 1.899 57.942 56.100 -0.096 0.000 0.962 127 R CB -1.510 28.742 30.300 -0.081 0.000 0.863 127 R HN 0.498 nan 8.270 nan 0.000 0.442 128 P HA -0.106 nan 4.420 nan 0.000 0.242 128 P C 0.604 177.882 177.300 -0.036 0.000 1.198 128 P CA 1.284 64.359 63.100 -0.042 0.000 0.756 128 P CB 0.095 31.773 31.700 -0.037 0.000 0.911 129 L N -2.362 118.835 121.223 -0.044 0.000 2.854 129 L HA 0.191 4.531 4.340 0.000 0.000 0.249 129 L C 1.488 178.342 176.870 -0.026 0.000 1.091 129 L CA -0.115 54.707 54.840 -0.030 0.000 0.935 129 L CB -0.034 42.007 42.059 -0.030 0.000 1.367 129 L HN -0.132 nan 8.230 nan 0.000 0.524 130 L N 0.000 121.198 121.223 -0.041 0.000 2.949 130 L HA 0.000 4.340 4.340 0.000 0.000 0.249 130 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 130 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502