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_C DATA FIRST_RESID 31 DATA SEQUENCE QAPEERCRLA AQACIRACER YLALCTESSR EQRQHAGDCA DLCRLAALLL DATA SEQUENCE ERRSPWAPAA CELAARYALA CAERCDGDEP LERECAGACR RFVEACRPLL DATA SEQUENCE P 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 0.007 0.000 1.003 31 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 31 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 32 A N 1.577 124.402 122.820 0.008 0.000 2.425 32 A HA 0.401 4.719 4.320 -0.002 0.000 0.242 32 A C -1.540 176.049 177.584 0.009 0.000 1.077 32 A CA -0.336 51.705 52.037 0.007 0.000 0.781 32 A CB 0.006 19.011 19.000 0.007 0.000 1.020 32 A HN 0.266 nan 8.150 nan 0.000 0.494 33 P HA -0.151 nan 4.420 nan 0.000 0.216 33 P C 0.707 178.014 177.300 0.012 0.000 1.153 33 P CA 1.464 64.567 63.100 0.005 0.000 0.848 33 P CB 0.152 31.852 31.700 -0.002 0.000 0.787 34 E N -0.151 120.059 120.200 0.016 0.000 2.153 34 E HA -0.188 4.160 4.350 -0.002 0.000 0.194 34 E C 2.109 178.731 176.600 0.037 0.000 0.988 34 E CA 1.048 57.465 56.400 0.028 0.000 0.811 34 E CB -0.529 29.185 29.700 0.024 0.000 0.746 34 E HN 0.257 nan 8.360 nan 0.000 0.466 35 E N 0.742 120.959 120.200 0.028 0.000 2.072 35 E HA -0.153 4.196 4.350 -0.002 0.000 0.190 35 E C 1.941 178.565 176.600 0.039 0.000 0.982 35 E CA 1.381 57.799 56.400 0.031 0.000 0.803 35 E CB -0.019 29.694 29.700 0.021 0.000 0.755 35 E HN 0.307 nan 8.360 nan 0.000 0.453 36 R N -0.276 120.244 120.500 0.034 0.000 2.092 36 R HA -0.065 4.274 4.340 -0.002 0.000 0.231 36 R C 2.509 178.847 176.300 0.064 0.000 1.119 36 R CA 1.412 57.536 56.100 0.039 0.000 0.970 36 R CB -1.312 29.003 30.300 0.024 0.000 0.864 36 R HN 0.294 nan 8.270 nan 0.000 0.440 37 C N 1.224 120.564 119.300 0.067 0.000 2.446 37 C HA 0.035 4.493 4.460 -0.002 0.000 0.277 37 C C 3.032 178.145 174.990 0.204 0.000 1.275 37 C CA 0.930 60.017 59.018 0.115 0.000 1.727 37 C CB -0.988 26.791 27.740 0.065 0.000 2.010 37 C HN 0.663 nan 8.230 nan 0.000 0.486 38 R N -0.001 120.578 120.500 0.132 0.000 2.081 38 R HA -0.084 4.255 4.340 -0.002 0.000 0.235 38 R C 2.120 178.470 176.300 0.085 0.000 1.131 38 R CA 1.494 57.659 56.100 0.108 0.000 0.960 38 R CB -0.377 29.963 30.300 0.066 0.000 0.856 38 R HN 0.386 nan 8.270 nan 0.000 0.436 39 L N 0.908 122.175 121.223 0.073 0.000 2.046 39 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 39 L C 2.595 179.508 176.870 0.072 0.000 1.077 39 L CA 2.054 56.928 54.840 0.056 0.000 0.747 39 L CB -1.524 40.562 42.059 0.045 0.000 0.896 39 L HN 0.355 nan 8.230 nan 0.000 0.432 40 A N -0.719 122.173 122.820 0.120 0.000 2.015 40 A HA -0.019 4.300 4.320 -0.002 0.000 0.219 40 A C 2.471 180.159 177.584 0.174 0.000 1.163 40 A CA 1.393 53.529 52.037 0.165 0.000 0.646 40 A CB -0.387 18.743 19.000 0.217 0.000 0.806 40 A HN 0.392 nan 8.150 nan 0.000 0.448 41 A N -0.676 122.229 122.820 0.142 0.000 1.897 41 A HA -0.142 4.177 4.320 -0.002 0.000 0.215 41 A C 2.084 179.587 177.584 -0.135 0.000 1.181 41 A CA 1.422 53.359 52.037 -0.167 0.000 0.620 41 A CB -0.485 18.441 19.000 -0.124 0.000 0.821 41 A HN 0.588 nan 8.150 nan 0.000 0.443 42 Q N -0.645 119.131 119.800 -0.040 0.000 2.170 42 Q HA -0.082 4.257 4.340 -0.002 0.000 0.203 42 Q C 2.328 178.313 176.000 -0.025 0.000 0.976 42 Q CA 1.150 56.933 55.803 -0.033 0.000 0.858 42 Q CB -0.314 28.420 28.738 -0.007 0.000 0.907 42 Q HN 0.697 nan 8.270 nan 0.000 0.433 43 A N 0.142 122.958 122.820 -0.006 0.000 1.897 43 A HA -0.186 4.133 4.320 -0.002 0.000 0.215 43 A C 2.267 179.845 177.584 -0.009 0.000 1.181 43 A CA 1.185 53.225 52.037 0.005 0.000 0.620 43 A CB -1.106 17.911 19.000 0.028 0.000 0.821 43 A HN 0.558 nan 8.150 nan 0.000 0.443 44 C N -0.231 119.049 119.300 -0.034 0.000 2.432 44 C HA -0.090 4.368 4.460 -0.002 0.000 0.277 44 C C 2.574 177.526 174.990 -0.064 0.000 1.249 44 C CA 1.132 60.116 59.018 -0.056 0.000 1.725 44 C CB -1.458 26.204 27.740 -0.129 0.000 2.028 44 C HN 0.591 nan 8.230 nan 0.000 0.477 45 I N 0.460 120.977 120.570 -0.087 0.000 2.163 45 I HA -0.224 3.944 4.170 -0.002 0.000 0.243 45 I C 2.867 178.971 176.117 -0.020 0.000 1.085 45 I CA 1.857 63.121 61.300 -0.060 0.000 1.347 45 I CB -0.558 37.403 38.000 -0.064 0.000 1.044 45 I HN 0.315 nan 8.210 nan 0.000 0.408 46 R N 0.642 121.134 120.500 -0.013 0.000 2.073 46 R HA -0.138 4.201 4.340 -0.002 0.000 0.234 46 R C 2.466 178.777 176.300 0.020 0.000 1.134 46 R CA 1.668 57.771 56.100 0.004 0.000 0.952 46 R CB -0.522 29.781 30.300 0.005 0.000 0.850 46 R HN 0.405 nan 8.270 nan 0.000 0.433 47 A N 0.009 122.840 122.820 0.019 0.000 1.898 47 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 47 A C 2.323 179.945 177.584 0.064 0.000 1.181 47 A CA 1.385 53.444 52.037 0.036 0.000 0.620 47 A CB -0.811 18.202 19.000 0.020 0.000 0.819 47 A HN 0.471 nan 8.150 nan 0.000 0.442 48 C N -0.510 118.816 119.300 0.043 0.000 2.446 48 C HA -0.078 4.380 4.460 -0.002 0.000 0.277 48 C C 2.658 177.717 174.990 0.116 0.000 1.275 48 C CA 1.201 60.267 59.018 0.078 0.000 1.727 48 C CB -1.221 26.539 27.740 0.032 0.000 2.010 48 C HN 0.684 nan 8.230 nan 0.000 0.486 49 E N 0.124 120.362 120.200 0.064 0.000 2.106 49 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 49 E C 2.308 178.940 176.600 0.054 0.000 0.984 49 E CA 0.781 57.211 56.400 0.049 0.000 0.806 49 E CB -0.208 29.506 29.700 0.023 0.000 0.750 49 E HN 0.551 nan 8.360 nan 0.000 0.458 50 R N -0.001 120.539 120.500 0.067 0.000 2.092 50 R HA -0.177 4.162 4.340 -0.002 0.000 0.231 50 R C 2.252 178.603 176.300 0.085 0.000 1.119 50 R CA 1.133 57.270 56.100 0.061 0.000 0.970 50 R CB -0.214 30.122 30.300 0.061 0.000 0.864 50 R HN 0.206 nan 8.270 nan 0.000 0.440 51 Y N 1.517 121.818 120.300 0.002 0.000 2.133 51 Y HA -0.179 4.369 4.550 -0.002 0.000 0.287 51 Y C 1.618 177.519 175.900 0.002 0.000 1.134 51 Y CA 1.688 59.791 58.100 0.004 0.000 1.133 51 Y CB -0.277 38.188 38.460 0.008 0.000 0.987 51 Y HN 0.151 nan 8.280 nan 0.000 0.502 52 L N -0.615 120.604 121.223 -0.008 0.000 2.675 52 L HA 0.355 4.694 4.340 -0.002 0.000 0.238 52 L C 1.472 178.279 176.870 -0.104 0.000 1.155 52 L CA 1.267 56.039 54.840 -0.114 0.000 0.881 52 L CB -1.256 40.824 42.059 0.034 0.000 1.008 52 L HN 0.205 nan 8.230 nan 0.000 0.443 53 A N -1.122 121.648 122.820 -0.084 0.000 2.138 53 A HA 0.407 4.725 4.320 -0.002 0.000 0.203 53 A C 1.801 179.343 177.584 -0.071 0.000 1.286 53 A CA 0.177 52.178 52.037 -0.060 0.000 0.929 53 A CB 0.146 19.131 19.000 -0.024 0.000 0.975 53 A HN 0.254 nan 8.150 nan 0.000 0.480 54 L N -0.929 120.243 121.223 -0.085 0.000 2.577 54 L HA 0.201 4.540 4.340 -0.002 0.000 0.225 54 L C 1.043 177.849 176.870 -0.106 0.000 1.053 54 L CA 0.513 55.310 54.840 -0.071 0.000 0.866 54 L CB -1.140 40.901 42.059 -0.031 0.000 1.132 54 L HN 0.418 nan 8.230 nan 0.000 0.486 55 C N 1.496 120.678 119.300 -0.197 0.000 2.648 55 C HA 0.199 4.658 4.460 -0.002 0.000 0.419 55 C C 1.891 176.764 174.990 -0.195 0.000 1.352 55 C CA 0.349 59.231 59.018 -0.226 0.000 1.816 55 C CB 0.153 27.608 27.740 -0.475 0.000 2.598 55 C HN 0.497 nan 8.230 nan 0.000 0.598 56 T N 3.305 117.791 114.554 -0.113 0.000 3.022 56 T HA 0.068 4.417 4.350 -0.002 0.000 0.250 56 T C 0.842 175.501 174.700 -0.068 0.000 1.060 56 T CA 0.449 62.499 62.100 -0.083 0.000 1.013 56 T CB 0.030 68.868 68.868 -0.051 0.000 0.982 56 T HN 0.786 nan 8.240 nan 0.000 0.508 57 E N 2.019 122.183 120.200 -0.060 0.000 2.451 57 E HA 0.171 4.520 4.350 -0.002 0.000 0.194 57 E C 0.565 177.151 176.600 -0.024 0.000 1.027 57 E CA -0.242 56.141 56.400 -0.029 0.000 0.914 57 E CB 0.134 29.833 29.700 -0.001 0.000 1.054 57 E HN 0.422 nan 8.360 nan 0.000 0.461 58 S N 0.201 115.856 115.700 -0.075 0.000 2.584 58 S HA 0.432 4.901 4.470 -0.002 0.000 0.273 58 S C 0.519 175.106 174.600 -0.021 0.000 1.311 58 S CA -0.762 57.412 58.200 -0.044 0.000 1.034 58 S CB 1.253 64.332 63.200 -0.202 0.000 0.939 58 S HN 0.118 nan 8.310 nan 0.000 0.513 59 S N 1.877 117.585 115.700 0.013 0.000 2.693 59 S HA 0.356 4.824 4.470 -0.002 0.000 0.276 59 S C 1.236 175.841 174.600 0.009 0.000 1.192 59 S CA -0.756 57.445 58.200 0.003 0.000 0.994 59 S CB 0.906 64.106 63.200 0.000 0.000 1.012 59 S HN 0.982 nan 8.310 nan 0.000 0.550 60 R N 0.217 120.721 120.500 0.006 0.000 2.152 60 R HA -0.074 4.265 4.340 -0.002 0.000 0.232 60 R C 1.490 177.811 176.300 0.034 0.000 1.117 60 R CA 1.666 57.775 56.100 0.015 0.000 0.981 60 R CB -0.525 29.781 30.300 0.010 0.000 0.870 60 R HN 0.698 nan 8.270 nan 0.000 0.451 61 E N 0.978 121.191 120.200 0.022 0.000 2.072 61 E HA -0.125 4.224 4.350 -0.002 0.000 0.190 61 E C 2.081 178.686 176.600 0.008 0.000 0.982 61 E CA 1.405 57.820 56.400 0.025 0.000 0.803 61 E CB 0.106 29.790 29.700 -0.027 0.000 0.755 61 E HN 0.475 nan 8.360 nan 0.000 0.453 62 Q N -0.304 119.490 119.800 -0.010 0.000 2.119 62 Q HA -0.068 4.270 4.340 -0.002 0.000 0.201 62 Q C 2.162 178.284 176.000 0.205 0.000 0.972 62 Q CA 0.926 56.757 55.803 0.047 0.000 0.847 62 Q CB 0.008 28.831 28.738 0.141 0.000 0.903 62 Q HN 0.133 nan 8.270 nan 0.000 0.433 63 R N 0.350 120.942 120.500 0.153 0.000 2.115 63 R HA -0.126 4.213 4.340 -0.002 0.000 0.230 63 R C 2.359 178.738 176.300 0.131 0.000 1.111 63 R CA 1.014 57.197 56.100 0.138 0.000 0.976 63 R CB -0.120 30.206 30.300 0.045 0.000 0.870 63 R HN 0.297 nan 8.270 nan 0.000 0.445 64 Q N 0.406 120.284 119.800 0.130 0.000 2.079 64 Q HA -0.179 4.159 4.340 -0.002 0.000 0.200 64 Q C 1.471 177.552 176.000 0.135 0.000 0.974 64 Q CA 1.700 57.570 55.803 0.111 0.000 0.840 64 Q CB -0.019 28.784 28.738 0.108 0.000 0.898 64 Q HN 0.421 nan 8.270 nan 0.000 0.430 65 H N 0.343 119.423 119.070 0.017 0.000 2.321 65 H HA -0.035 4.519 4.556 -0.002 0.000 0.300 65 H C 1.960 177.296 175.328 0.013 0.000 1.087 65 H CA 2.027 58.078 56.048 0.006 0.000 1.319 65 H CB -0.400 29.373 29.762 0.018 0.000 1.379 65 H HN 0.440 nan 8.280 nan 0.000 0.501 66 A N 0.068 123.001 122.820 0.188 0.000 1.898 66 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 66 A C 2.725 180.363 177.584 0.089 0.000 1.181 66 A CA 1.596 53.711 52.037 0.129 0.000 0.620 66 A CB -1.137 18.018 19.000 0.258 0.000 0.819 66 A HN 0.504 nan 8.150 nan 0.000 0.442 67 G N -0.365 108.488 108.800 0.087 0.000 2.402 67 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.216 67 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.216 67 G C 1.138 176.039 174.900 0.002 0.000 1.162 67 G CA 1.186 46.310 45.100 0.041 0.000 0.777 67 G HN 0.438 nan 8.290 nan 0.000 0.539 68 D N -0.311 120.078 120.400 -0.019 0.000 2.144 68 D HA -0.088 4.551 4.640 -0.002 0.000 0.200 68 D C 2.396 178.661 176.300 -0.058 0.000 0.978 68 D CA 0.799 54.759 54.000 -0.067 0.000 0.833 68 D CB -0.568 40.145 40.800 -0.146 0.000 0.961 68 D HN 0.267 nan 8.370 nan 0.000 0.470 69 C N 1.135 120.415 119.300 -0.034 0.000 2.413 69 C HA -0.064 4.394 4.460 -0.002 0.000 0.276 69 C C 2.871 177.830 174.990 -0.051 0.000 1.248 69 C CA 1.443 60.450 59.018 -0.018 0.000 1.742 69 C CB -1.035 26.711 27.740 0.009 0.000 2.017 69 C HN 0.328 nan 8.230 nan 0.000 0.481 70 A N 0.347 123.143 122.820 -0.039 0.000 1.883 70 A HA -0.210 4.108 4.320 -0.002 0.000 0.217 70 A C 1.955 179.504 177.584 -0.058 0.000 1.186 70 A CA 2.335 54.340 52.037 -0.053 0.000 0.624 70 A CB -0.882 18.105 19.000 -0.021 0.000 0.822 70 A HN 0.667 nan 8.150 nan 0.000 0.444 71 D N -0.448 119.928 120.400 -0.040 0.000 2.144 71 D HA -0.110 4.529 4.640 -0.002 0.000 0.199 71 D C 1.797 178.077 176.300 -0.032 0.000 0.984 71 D CA 0.982 54.962 54.000 -0.033 0.000 0.834 71 D CB -0.247 40.537 40.800 -0.027 0.000 0.955 71 D HN 0.250 nan 8.370 nan 0.000 0.465 72 L N 0.464 121.668 121.223 -0.032 0.000 2.083 72 L HA -0.127 4.212 4.340 -0.002 0.000 0.209 72 L C 2.515 179.355 176.870 -0.050 0.000 1.083 72 L CA 0.987 55.824 54.840 -0.006 0.000 0.752 72 L CB -0.800 41.284 42.059 0.041 0.000 0.899 72 L HN 0.127 nan 8.230 nan 0.000 0.433 73 C N -1.652 117.558 119.300 -0.150 0.000 2.448 73 C HA -0.056 4.403 4.460 -0.002 0.000 0.280 73 C C 2.906 177.806 174.990 -0.152 0.000 1.398 73 C CA 0.085 58.929 59.018 -0.291 0.000 1.774 73 C CB -0.729 26.738 27.740 -0.456 0.000 1.888 73 C HN 0.460 nan 8.230 nan 0.000 0.519 74 R N 0.865 121.313 120.500 -0.086 0.000 2.062 74 R HA -0.080 4.259 4.340 -0.002 0.000 0.231 74 R C 2.016 178.307 176.300 -0.014 0.000 1.136 74 R CA 1.344 57.417 56.100 -0.044 0.000 0.948 74 R CB -0.705 29.578 30.300 -0.029 0.000 0.845 74 R HN 0.435 nan 8.270 nan 0.000 0.430 75 L N 0.156 121.380 121.223 0.000 0.000 2.017 75 L HA -0.053 4.285 4.340 -0.002 0.000 0.208 75 L C 2.132 179.033 176.870 0.051 0.000 1.073 75 L CA 2.261 57.120 54.840 0.031 0.000 0.745 75 L CB -0.826 41.259 42.059 0.044 0.000 0.894 75 L HN 0.272 nan 8.230 nan 0.000 0.432 76 A N -0.298 122.557 122.820 0.057 0.000 1.865 76 A HA -0.194 4.124 4.320 -0.002 0.000 0.217 76 A C 2.490 180.125 177.584 0.086 0.000 1.191 76 A CA 2.224 54.325 52.037 0.107 0.000 0.623 76 A CB -1.425 17.690 19.000 0.191 0.000 0.826 76 A HN 0.616 nan 8.150 nan 0.000 0.444 77 A N -0.362 122.483 122.820 0.041 0.000 1.927 77 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 77 A C 2.223 179.829 177.584 0.035 0.000 1.185 77 A CA 1.788 53.846 52.037 0.035 0.000 0.639 77 A CB -0.704 18.295 19.000 -0.003 0.000 0.820 77 A HN 0.510 nan 8.150 nan 0.000 0.451 78 L N -0.819 120.422 121.223 0.030 0.000 1.994 78 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 78 L C 2.571 179.460 176.870 0.032 0.000 1.071 78 L CA 1.288 56.144 54.840 0.026 0.000 0.745 78 L CB -0.538 41.536 42.059 0.025 0.000 0.892 78 L HN 0.392 nan 8.230 nan 0.000 0.431 79 L N -1.033 120.219 121.223 0.049 0.000 2.201 79 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 79 L C 2.519 179.415 176.870 0.043 0.000 1.105 79 L CA 0.421 55.292 54.840 0.051 0.000 0.775 79 L CB -0.431 41.682 42.059 0.090 0.000 0.913 79 L HN 0.263 nan 8.230 nan 0.000 0.440 80 L N 0.197 121.453 121.223 0.055 0.000 2.005 80 L HA -0.178 4.160 4.340 -0.002 0.000 0.207 80 L C 2.524 179.412 176.870 0.030 0.000 1.072 80 L CA 1.713 56.584 54.840 0.051 0.000 0.744 80 L CB -0.941 41.161 42.059 0.072 0.000 0.895 80 L HN 0.246 nan 8.230 nan 0.000 0.433 81 E N -0.731 119.484 120.200 0.025 0.000 2.130 81 E HA -0.217 4.131 4.350 -0.002 0.000 0.196 81 E C 1.909 178.511 176.600 0.002 0.000 0.998 81 E CA 1.089 57.498 56.400 0.014 0.000 0.806 81 E CB -0.113 29.593 29.700 0.012 0.000 0.738 81 E HN 0.422 nan 8.360 nan 0.000 0.459 82 R N 0.359 120.857 120.500 -0.003 0.000 2.320 82 R HA 0.140 4.478 4.340 -0.002 0.000 0.211 82 R C 0.025 176.307 176.300 -0.029 0.000 0.931 82 R CA -0.121 55.967 56.100 -0.020 0.000 1.071 82 R CB 0.227 30.509 30.300 -0.030 0.000 1.025 82 R HN -0.078 nan 8.270 nan 0.000 0.495 83 R N 0.978 121.469 120.500 -0.014 0.000 3.322 83 R HA -0.141 4.198 4.340 -0.002 0.000 0.253 83 R C -0.396 175.880 176.300 -0.039 0.000 0.987 83 R CA 0.592 56.682 56.100 -0.016 0.000 0.666 83 R CB -2.298 27.990 30.300 -0.019 0.000 1.072 83 R HN 0.195 nan 8.270 nan 0.000 0.447 84 S N 0.588 116.263 115.700 -0.043 0.000 2.564 84 S HA 0.331 4.799 4.470 -0.002 0.000 0.278 84 S C -0.684 173.877 174.600 -0.064 0.000 1.333 84 S CA -0.976 57.165 58.200 -0.099 0.000 1.048 84 S CB 0.977 64.125 63.200 -0.086 0.000 0.900 84 S HN 0.237 nan 8.310 nan 0.000 0.505 85 P HA 0.009 nan 4.420 nan 0.000 0.230 85 P C 0.340 177.757 177.300 0.195 0.000 1.158 85 P CA 0.774 63.864 63.100 -0.017 0.000 0.769 85 P CB 0.002 31.656 31.700 -0.077 0.000 0.807 86 W N -0.223 121.084 121.300 0.012 0.000 3.278 86 W HA 0.454 5.112 4.660 -0.004 0.000 0.308 86 W C 2.059 178.590 176.519 0.019 0.000 1.253 86 W CA -0.535 56.818 57.345 0.014 0.000 1.759 86 W CB -1.357 28.111 29.460 0.014 0.000 1.093 86 W HN -0.002 nan 8.180 nan 0.000 0.648 87 A N 2.289 125.230 122.820 0.202 0.000 1.877 87 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 87 A C 0.269 177.925 177.584 0.120 0.000 1.186 87 A CA 1.685 53.806 52.037 0.140 0.000 0.620 87 A CB -1.825 17.228 19.000 0.089 0.000 0.822 87 A HN 0.030 nan 8.150 nan 0.000 0.443 88 P HA -0.174 nan 4.420 nan 0.000 0.218 88 P C 1.513 178.850 177.300 0.062 0.000 1.148 88 P CA 2.000 65.140 63.100 0.067 0.000 0.822 88 P CB -0.155 31.576 31.700 0.053 0.000 0.784 89 A N 0.438 123.306 122.820 0.080 0.000 1.930 89 A HA 0.042 4.361 4.320 -0.002 0.000 0.217 89 A C 2.490 180.111 177.584 0.061 0.000 1.175 89 A CA 1.840 53.906 52.037 0.048 0.000 0.627 89 A CB -1.416 17.597 19.000 0.021 0.000 0.815 89 A HN 0.230 nan 8.150 nan 0.000 0.443 90 A N -1.154 121.725 122.820 0.099 0.000 1.930 90 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 90 A C 2.228 179.892 177.584 0.133 0.000 1.175 90 A CA 1.556 53.660 52.037 0.113 0.000 0.627 90 A CB -1.136 17.942 19.000 0.131 0.000 0.815 90 A HN 0.570 nan 8.150 nan 0.000 0.443 91 C N -1.074 118.301 119.300 0.125 0.000 2.435 91 C HA -0.020 4.439 4.460 -0.002 0.000 0.279 91 C C 2.656 177.683 174.990 0.062 0.000 1.321 91 C CA 1.277 60.373 59.018 0.130 0.000 1.752 91 C CB -0.864 26.908 27.740 0.053 0.000 1.959 91 C HN 0.799 nan 8.230 nan 0.000 0.500 92 E N 0.955 121.173 120.200 0.029 0.000 2.051 92 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 92 E C 1.930 178.525 176.600 -0.008 0.000 0.991 92 E CA 1.164 57.558 56.400 -0.010 0.000 0.799 92 E CB -0.403 29.288 29.700 -0.016 0.000 0.748 92 E HN 0.444 nan 8.360 nan 0.000 0.449 93 L N 0.172 121.413 121.223 0.030 0.000 2.056 93 L HA -0.004 4.334 4.340 -0.002 0.000 0.207 93 L C 2.191 179.128 176.870 0.111 0.000 1.078 93 L CA 2.210 57.075 54.840 0.042 0.000 0.749 93 L CB -0.903 41.215 42.059 0.099 0.000 0.901 93 L HN 0.222 nan 8.230 nan 0.000 0.433 94 A N -0.579 122.355 122.820 0.191 0.000 1.873 94 A HA -0.067 4.252 4.320 -0.002 0.000 0.215 94 A C 2.449 180.257 177.584 0.374 0.000 1.186 94 A CA 1.699 53.918 52.037 0.304 0.000 0.616 94 A CB -1.201 18.029 19.000 0.384 0.000 0.823 94 A HN 0.546 nan 8.150 nan 0.000 0.442 95 A N -0.116 122.863 122.820 0.265 0.000 1.908 95 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 95 A C 2.245 179.853 177.584 0.040 0.000 1.181 95 A CA 1.895 53.984 52.037 0.087 0.000 0.627 95 A CB -0.564 18.351 19.000 -0.142 0.000 0.818 95 A HN 0.594 nan 8.150 nan 0.000 0.445 96 R N -1.676 118.793 120.500 -0.052 0.000 2.097 96 R HA -0.211 4.127 4.340 -0.002 0.000 0.236 96 R C 1.816 178.008 176.300 -0.181 0.000 1.135 96 R CA 2.262 58.247 56.100 -0.191 0.000 0.934 96 R CB -0.513 29.559 30.300 -0.380 0.000 0.846 96 R HN 0.526 nan 8.270 nan 0.000 0.431 97 Y N 0.050 120.370 120.300 0.033 0.000 2.509 97 Y HA 0.099 4.649 4.550 -0.001 0.000 0.293 97 Y C 2.189 178.107 175.900 0.030 0.000 1.133 97 Y CA 0.575 58.675 58.100 0.001 0.000 1.283 97 Y CB -0.307 38.132 38.460 -0.035 0.000 1.001 97 Y HN 0.286 nan 8.280 nan 0.000 0.555 98 A N 0.325 123.271 122.820 0.209 0.000 1.929 98 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 98 A C 2.113 179.779 177.584 0.137 0.000 1.176 98 A CA 1.652 53.803 52.037 0.190 0.000 0.628 98 A CB -0.979 18.217 19.000 0.326 0.000 0.816 98 A HN 0.476 nan 8.150 nan 0.000 0.444 99 L N -1.891 119.394 121.223 0.104 0.000 2.109 99 L HA 0.206 4.544 4.340 -0.002 0.000 0.207 99 L C 2.386 179.307 176.870 0.085 0.000 1.086 99 L CA 1.936 56.818 54.840 0.069 0.000 0.760 99 L CB -1.269 40.808 42.059 0.030 0.000 0.910 99 L HN 0.155 nan 8.230 nan 0.000 0.437 100 A N -0.395 122.493 122.820 0.114 0.000 1.908 100 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 100 A C 2.536 180.274 177.584 0.256 0.000 1.181 100 A CA 1.813 53.954 52.037 0.173 0.000 0.627 100 A CB -1.495 17.629 19.000 0.207 0.000 0.818 100 A HN 0.729 nan 8.150 nan 0.000 0.445 101 C N -0.671 118.764 119.300 0.226 0.000 2.429 101 C HA 0.110 4.568 4.460 -0.002 0.000 0.277 101 C C 3.138 178.175 174.990 0.079 0.000 1.262 101 C CA 1.201 60.349 59.018 0.217 0.000 1.733 101 C CB -1.378 26.438 27.740 0.126 0.000 2.010 101 C HN 0.688 nan 8.230 nan 0.000 0.483 102 A N 0.494 123.348 122.820 0.056 0.000 1.908 102 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 102 A C 2.051 179.635 177.584 -0.001 0.000 1.181 102 A CA 2.096 54.138 52.037 0.009 0.000 0.627 102 A CB -0.724 18.292 19.000 0.027 0.000 0.818 102 A HN 0.822 nan 8.150 nan 0.000 0.445 103 E N -1.191 119.026 120.200 0.027 0.000 2.152 103 E HA -0.129 4.219 4.350 -0.002 0.000 0.192 103 E C 2.219 178.817 176.600 -0.004 0.000 0.983 103 E CA 1.008 57.418 56.400 0.015 0.000 0.818 103 E CB -0.109 29.610 29.700 0.032 0.000 0.758 103 E HN 0.607 nan 8.360 nan 0.000 0.467 104 R N 0.152 120.649 120.500 -0.004 0.000 2.200 104 R HA 0.026 4.364 4.340 -0.002 0.000 0.208 104 R C 1.266 177.503 176.300 -0.105 0.000 1.033 104 R CA 0.779 56.829 56.100 -0.082 0.000 1.000 104 R CB 0.150 30.313 30.300 -0.228 0.000 0.906 104 R HN 0.117 nan 8.270 nan 0.000 0.462 105 C N 0.590 119.817 119.300 -0.121 0.000 3.038 105 C HA 0.253 4.712 4.460 -0.002 0.000 0.279 105 C C -0.005 174.872 174.990 -0.188 0.000 1.276 105 C CA -0.925 57.959 59.018 -0.222 0.000 1.697 105 C CB -0.503 26.935 27.740 -0.503 0.000 2.032 105 C HN 0.355 nan 8.230 nan 0.000 0.636 106 D N 0.858 121.199 120.400 -0.097 0.000 2.382 106 D HA 0.490 5.128 4.640 -0.002 0.000 0.245 106 D C 0.412 176.698 176.300 -0.023 0.000 1.120 106 D CA 1.167 55.132 54.000 -0.059 0.000 0.890 106 D CB 1.161 41.941 40.800 -0.033 0.000 1.201 106 D HN 0.444 nan 8.370 nan 0.000 0.433 107 G N 1.815 110.613 108.800 -0.003 0.000 2.731 107 G HA2 0.140 4.099 3.960 -0.002 0.000 0.309 107 G HA3 0.140 4.099 3.960 -0.002 0.000 0.309 107 G C 0.014 174.926 174.900 0.020 0.000 1.273 107 G CA -0.373 44.739 45.100 0.019 0.000 0.798 107 G HN 0.390 nan 8.290 nan 0.000 0.509 108 D N 0.060 120.475 120.400 0.025 0.000 2.201 108 D HA 0.050 4.689 4.640 -0.002 0.000 0.209 108 D C 0.647 176.963 176.300 0.027 0.000 0.961 108 D CA 0.667 54.679 54.000 0.021 0.000 0.861 108 D CB 0.352 41.163 40.800 0.018 0.000 0.997 108 D HN 0.450 nan 8.370 nan 0.000 0.486 109 E N 2.020 122.243 120.200 0.037 0.000 2.415 109 E HA -0.014 4.334 4.350 -0.002 0.000 0.262 109 E C -1.358 175.271 176.600 0.047 0.000 1.038 109 E CA -1.106 55.319 56.400 0.042 0.000 0.921 109 E CB 1.161 30.892 29.700 0.051 0.000 0.950 109 E HN 0.023 nan 8.360 nan 0.000 0.438 110 P HA -0.235 nan 4.420 nan 0.000 0.214 110 P C 1.320 178.655 177.300 0.059 0.000 1.163 110 P CA 1.477 64.602 63.100 0.040 0.000 0.889 110 P CB 0.115 31.835 31.700 0.032 0.000 0.790 111 L N -0.302 120.971 121.223 0.083 0.000 2.043 111 L HA -0.213 4.126 4.340 -0.002 0.000 0.212 111 L C 2.759 179.738 176.870 0.181 0.000 1.075 111 L CA 1.858 56.780 54.840 0.138 0.000 0.752 111 L CB -0.992 41.162 42.059 0.157 0.000 0.891 111 L HN 0.038 nan 8.230 nan 0.000 0.432 112 E N -0.625 119.676 120.200 0.168 0.000 2.046 112 E HA -0.212 4.137 4.350 -0.002 0.000 0.190 112 E C 2.303 178.890 176.600 -0.023 0.000 0.982 112 E CA 0.670 57.116 56.400 0.077 0.000 0.800 112 E CB -0.159 29.611 29.700 0.115 0.000 0.756 112 E HN 0.317 nan 8.360 nan 0.000 0.449 113 R N 1.383 121.890 120.500 0.011 0.000 2.092 113 R HA -0.154 4.184 4.340 -0.002 0.000 0.231 113 R C 1.671 177.969 176.300 -0.004 0.000 1.119 113 R CA 1.351 57.451 56.100 -0.001 0.000 0.970 113 R CB 0.048 30.355 30.300 0.012 0.000 0.864 113 R HN 0.199 nan 8.270 nan 0.000 0.440 114 E N -0.349 119.857 120.200 0.010 0.000 2.152 114 E HA -0.171 4.177 4.350 -0.002 0.000 0.192 114 E C 2.063 178.661 176.600 -0.003 0.000 0.983 114 E CA 1.054 57.461 56.400 0.013 0.000 0.818 114 E CB -0.136 29.582 29.700 0.030 0.000 0.758 114 E HN 0.362 nan 8.360 nan 0.000 0.467 115 C N 0.429 119.708 119.300 -0.035 0.000 2.457 115 C HA 0.088 4.546 4.460 -0.002 0.000 0.278 115 C C 2.815 177.754 174.990 -0.085 0.000 1.309 115 C CA 1.001 59.967 59.018 -0.086 0.000 1.735 115 C CB -0.761 26.828 27.740 -0.252 0.000 1.992 115 C HN 0.466 nan 8.230 nan 0.000 0.493 116 A N 0.523 123.291 122.820 -0.087 0.000 1.930 116 A HA 0.146 4.465 4.320 -0.002 0.000 0.217 116 A C 2.438 180.015 177.584 -0.011 0.000 1.175 116 A CA 1.989 53.995 52.037 -0.052 0.000 0.627 116 A CB -1.420 17.550 19.000 -0.050 0.000 0.815 116 A HN 0.671 nan 8.150 nan 0.000 0.443 117 G N -0.344 108.453 108.800 -0.005 0.000 2.433 117 G HA2 0.001 3.960 3.960 -0.002 0.000 0.216 117 G HA3 0.001 3.960 3.960 -0.002 0.000 0.216 117 G C 1.787 176.705 174.900 0.029 0.000 1.186 117 G CA 1.480 46.587 45.100 0.012 0.000 0.779 117 G HN 0.789 nan 8.290 nan 0.000 0.543 118 A N -0.023 122.814 122.820 0.028 0.000 1.908 118 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 118 A C 2.611 180.246 177.584 0.086 0.000 1.181 118 A CA 1.928 53.994 52.037 0.048 0.000 0.627 118 A CB -1.050 17.965 19.000 0.027 0.000 0.818 118 A HN 0.442 nan 8.150 nan 0.000 0.445 119 C N -0.658 118.684 119.300 0.069 0.000 2.436 119 C HA -0.092 4.367 4.460 -0.002 0.000 0.277 119 C C 2.892 177.966 174.990 0.140 0.000 1.241 119 C CA 1.014 60.103 59.018 0.119 0.000 1.721 119 C CB -1.176 26.608 27.740 0.073 0.000 2.043 119 C HN 0.582 nan 8.230 nan 0.000 0.472 120 R N 1.018 121.563 120.500 0.075 0.000 2.096 120 R HA -0.126 4.213 4.340 -0.002 0.000 0.240 120 R C 2.196 178.525 176.300 0.050 0.000 1.139 120 R CA 1.279 57.409 56.100 0.049 0.000 0.952 120 R CB -0.782 29.533 30.300 0.026 0.000 0.854 120 R HN 0.633 nan 8.270 nan 0.000 0.436 121 R N -0.257 120.283 120.500 0.067 0.000 2.096 121 R HA -0.128 4.211 4.340 -0.002 0.000 0.235 121 R C 2.221 178.577 176.300 0.092 0.000 1.127 121 R CA 1.385 57.523 56.100 0.065 0.000 0.968 121 R CB -0.402 29.939 30.300 0.068 0.000 0.861 121 R HN 0.177 nan 8.270 nan 0.000 0.440 122 F N 1.050 121.002 119.950 0.004 0.000 2.113 122 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 122 F C 2.013 177.815 175.800 0.004 0.000 1.103 122 F CA 1.056 59.059 58.000 0.007 0.000 1.248 122 F CB -0.448 38.558 39.000 0.011 0.000 0.999 122 F HN -0.305 nan 8.300 nan 0.000 0.475 123 V N 0.874 120.673 119.914 -0.192 0.000 2.332 123 V HA -0.281 3.837 4.120 -0.002 0.000 0.248 123 V C 2.468 178.422 176.094 -0.234 0.000 1.055 123 V CA 2.257 64.394 62.300 -0.270 0.000 1.038 123 V CB -0.688 31.089 31.823 -0.076 0.000 0.651 123 V HN 0.327 nan 8.190 nan 0.000 0.450 124 E N 0.074 120.196 120.200 -0.131 0.000 2.204 124 E HA -0.148 4.201 4.350 -0.002 0.000 0.195 124 E C 2.209 178.738 176.600 -0.117 0.000 0.990 124 E CA 1.376 57.719 56.400 -0.096 0.000 0.821 124 E CB -0.244 29.428 29.700 -0.046 0.000 0.750 124 E HN 0.603 nan 8.360 nan 0.000 0.477 125 A N -0.012 122.715 122.820 -0.154 0.000 2.169 125 A HA -0.056 4.263 4.320 -0.002 0.000 0.212 125 A C 2.209 179.678 177.584 -0.191 0.000 1.153 125 A CA 0.346 52.306 52.037 -0.130 0.000 0.756 125 A CB -0.223 18.741 19.000 -0.060 0.000 0.813 125 A HN 0.261 nan 8.150 nan 0.000 0.471 126 C N -0.973 118.136 119.300 -0.319 0.000 2.673 126 C HA 0.146 4.604 4.460 -0.002 0.000 0.264 126 C C 2.552 177.442 174.990 -0.166 0.000 1.304 126 C CA -0.160 58.684 59.018 -0.291 0.000 1.727 126 C CB -1.205 26.264 27.740 -0.451 0.000 1.932 126 C HN 0.625 nan 8.230 nan 0.000 0.563 127 R N 2.194 122.611 120.500 -0.138 0.000 2.080 127 R HA -0.112 4.227 4.340 -0.002 0.000 0.236 127 R C -0.337 175.925 176.300 -0.064 0.000 1.137 127 R CA 1.758 57.804 56.100 -0.090 0.000 0.943 127 R CB -1.704 28.552 30.300 -0.074 0.000 0.846 127 R HN 0.446 nan 8.270 nan 0.000 0.431 128 P HA -0.122 nan 4.420 nan 0.000 0.228 128 P C 0.941 178.223 177.300 -0.030 0.000 1.151 128 P CA 1.355 64.433 63.100 -0.036 0.000 0.770 128 P CB 0.097 31.779 31.700 -0.030 0.000 0.786 129 L N -1.915 119.285 121.223 -0.038 0.000 2.575 129 L HA 0.199 4.538 4.340 -0.002 0.000 0.228 129 L C 1.383 178.241 176.870 -0.021 0.000 1.075 129 L CA -0.217 54.609 54.840 -0.023 0.000 0.867 129 L CB -0.185 41.864 42.059 -0.018 0.000 1.097 129 L HN -0.133 nan 8.230 nan 0.000 0.485 130 L N 2.961 124.160 121.223 -0.039 0.000 2.499 130 L HA 0.106 4.444 4.340 -0.002 0.000 0.273 130 L C -1.388 175.469 176.870 -0.022 0.000 1.195 130 L CA -1.191 53.628 54.840 -0.035 0.000 0.882 130 L CB 0.182 42.208 42.059 -0.056 0.000 1.133 130 L HN 0.004 nan 8.230 nan 0.000 0.483 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 131 P CB 0.000 31.700 31.700 0.000 0.000 0.726