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 2of5_1_E DATA FIRST_RESID 109 DATA SEQUENCE HILNSSPSDR QINQLAQRLG PEWEPMVLSL GLSQTDIYRC KANHPHNVQS DATA SEQUENCE QVVEAFIRWR QRFGKQATFQ SLHNGLRAVE VDPSLLLHML E 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 109 H HA 0.000 nan 4.556 nan 0.000 0.296 109 H C 0.000 175.363 175.328 0.058 0.000 0.993 109 H CA 0.000 56.069 56.048 0.035 0.000 1.023 109 H CB 0.000 29.778 29.762 0.027 0.000 1.292 110 I N 1.598 121.858 120.570 -0.517 0.000 2.916 110 I HA -0.065 4.105 4.170 0.000 0.000 0.267 110 I C 1.372 177.527 176.117 0.062 0.000 1.263 110 I CA 0.769 61.980 61.300 -0.150 0.000 1.471 110 I CB -0.039 37.740 38.000 -0.368 0.000 1.089 110 I HN 0.368 nan 8.210 nan 0.000 0.468 111 L N 0.233 121.467 121.223 0.019 0.000 2.072 111 L HA -0.146 4.194 4.340 0.000 0.000 0.205 111 L C 0.928 177.905 176.870 0.178 0.000 1.079 111 L CA 1.262 56.172 54.840 0.117 0.000 0.752 111 L CB -0.609 41.472 42.059 0.036 0.000 0.906 111 L HN 0.327 nan 8.230 nan 0.000 0.436 112 N N -0.562 118.220 118.700 0.137 0.000 2.410 112 N HA 0.008 4.748 4.740 0.000 0.000 0.231 112 N C -0.065 175.526 175.510 0.136 0.000 1.172 112 N CA -0.059 53.063 53.050 0.121 0.000 0.849 112 N CB 0.364 38.907 38.487 0.093 0.000 1.116 112 N HN 0.026 nan 8.380 nan 0.000 0.485 113 S N -0.796 115.022 115.700 0.197 0.000 2.621 113 S HA 0.555 5.025 4.470 0.000 0.000 0.302 113 S C -0.354 174.324 174.600 0.130 0.000 1.093 113 S CA -0.675 57.645 58.200 0.201 0.000 1.017 113 S CB 0.985 64.368 63.200 0.304 0.000 1.077 113 S HN 0.074 nan 8.310 nan 0.000 0.517 114 S N 3.571 119.293 115.700 0.037 0.000 2.508 114 S HA 0.547 5.017 4.470 0.000 0.000 0.284 114 S C -2.410 172.089 174.600 -0.168 0.000 1.192 114 S CA -1.029 57.108 58.200 -0.106 0.000 1.070 114 S CB 1.163 64.305 63.200 -0.097 0.000 1.004 114 S HN 0.684 nan 8.310 nan 0.000 0.493 115 P HA 0.119 nan 4.420 nan 0.000 0.269 115 P C -0.330 176.955 177.300 -0.026 0.000 1.215 115 P CA -0.318 62.551 63.100 -0.386 0.000 0.780 115 P CB 0.563 31.943 31.700 -0.532 0.000 0.898 116 S N 0.563 116.313 115.700 0.083 0.000 2.693 116 S HA 0.173 4.643 4.470 0.000 0.000 0.276 116 S C 0.929 175.570 174.600 0.070 0.000 1.192 116 S CA -0.392 57.856 58.200 0.080 0.000 0.994 116 S CB 0.505 63.765 63.200 0.100 0.000 1.012 116 S HN 0.314 nan 8.310 nan 0.000 0.550 117 D N 0.819 121.253 120.400 0.057 0.000 2.116 117 D HA -0.157 4.483 4.640 0.000 0.000 0.193 117 D C 2.013 178.337 176.300 0.040 0.000 0.998 117 D CA 1.469 55.497 54.000 0.047 0.000 0.836 117 D CB -0.357 40.466 40.800 0.039 0.000 0.951 117 D HN 0.664 nan 8.370 nan 0.000 0.449 118 R N 0.689 121.216 120.500 0.046 0.000 2.082 118 R HA -0.175 4.165 4.340 0.000 0.000 0.234 118 R C 2.126 178.453 176.300 0.045 0.000 1.136 118 R CA 1.613 57.736 56.100 0.040 0.000 0.935 118 R CB -0.182 30.146 30.300 0.047 0.000 0.842 118 R HN 0.304 nan 8.270 nan 0.000 0.430 119 Q N 0.108 119.959 119.800 0.085 0.000 2.124 119 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 119 Q C 2.322 178.360 176.000 0.064 0.000 0.977 119 Q CA 1.528 57.404 55.803 0.122 0.000 0.850 119 Q CB -0.168 28.733 28.738 0.270 0.000 0.901 119 Q HN 0.486 nan 8.270 nan 0.000 0.429 120 I N 1.381 121.971 120.570 0.034 0.000 2.179 120 I HA -0.265 3.905 4.170 0.000 0.000 0.242 120 I C 2.286 178.323 176.117 -0.133 0.000 1.088 120 I CA 1.179 62.456 61.300 -0.039 0.000 1.357 120 I CB -0.377 37.648 38.000 0.043 0.000 1.051 120 I HN 0.265 nan 8.210 nan 0.000 0.409 121 N N 1.115 119.773 118.700 -0.071 0.000 2.061 121 N HA -0.262 4.478 4.740 0.000 0.000 0.193 121 N C 1.863 177.311 175.510 -0.104 0.000 1.030 121 N CA 1.870 54.867 53.050 -0.089 0.000 0.856 121 N CB -0.084 38.379 38.487 -0.041 0.000 1.023 121 N HN 0.388 nan 8.380 nan 0.000 0.424 122 Q N -0.610 119.152 119.800 -0.063 0.000 2.016 122 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 122 Q C 2.020 177.966 176.000 -0.089 0.000 0.978 122 Q CA 1.181 56.953 55.803 -0.053 0.000 0.833 122 Q CB -0.391 28.343 28.738 -0.007 0.000 0.895 122 Q HN 0.367 nan 8.270 nan 0.000 0.427 123 L N 1.460 122.619 121.223 -0.106 0.000 2.012 123 L HA -0.149 4.191 4.340 0.000 0.000 0.210 123 L C 2.287 178.989 176.870 -0.279 0.000 1.073 123 L CA 2.233 56.978 54.840 -0.158 0.000 0.748 123 L CB -1.160 40.803 42.059 -0.159 0.000 0.891 123 L HN 0.176 nan 8.230 nan 0.000 0.431 124 A N -0.978 121.598 122.820 -0.407 0.000 1.892 124 A HA -0.333 3.987 4.320 0.000 0.000 0.218 124 A C 2.213 179.632 177.584 -0.274 0.000 1.188 124 A CA 2.150 53.910 52.037 -0.462 0.000 0.631 124 A CB -0.738 17.992 19.000 -0.450 0.000 0.822 124 A HN 0.701 nan 8.150 nan 0.000 0.447 125 Q N -0.856 118.830 119.800 -0.191 0.000 2.029 125 Q HA -0.250 4.090 4.340 0.000 0.000 0.209 125 Q C 2.367 178.307 176.000 -0.099 0.000 0.999 125 Q CA 1.905 57.633 55.803 -0.126 0.000 0.857 125 Q CB -0.265 28.421 28.738 -0.087 0.000 0.926 125 Q HN 0.643 nan 8.270 nan 0.000 0.415 126 R N 0.473 120.920 120.500 -0.088 0.000 2.127 126 R HA -0.082 4.258 4.340 0.000 0.000 0.238 126 R C 0.923 177.195 176.300 -0.047 0.000 1.134 126 R CA 0.677 56.743 56.100 -0.057 0.000 0.975 126 R CB -1.073 29.198 30.300 -0.048 0.000 0.865 126 R HN 0.278 nan 8.270 nan 0.000 0.447 127 L N 1.168 122.351 121.223 -0.066 0.000 2.490 127 L HA 0.054 4.394 4.340 0.000 0.000 0.274 127 L C 1.409 178.299 176.870 0.035 0.000 1.201 127 L CA 0.016 54.851 54.840 -0.007 0.000 0.869 127 L CB 0.706 42.769 42.059 0.005 0.000 1.123 127 L HN 0.153 nan 8.230 nan 0.000 0.484 128 G N 2.597 111.448 108.800 0.084 0.000 3.075 128 G HA2 0.273 4.233 3.960 0.000 0.000 0.156 128 G HA3 0.273 4.233 3.960 0.000 0.000 0.156 128 G C -1.843 173.190 174.900 0.221 0.000 1.403 128 G CA -0.199 44.964 45.100 0.106 0.000 1.033 128 G HN 0.550 nan 8.290 nan 0.000 0.589 129 P HA 0.080 nan 4.420 nan 0.000 0.245 129 P C 0.111 177.419 177.300 0.014 0.000 1.212 129 P CA 0.737 63.919 63.100 0.138 0.000 0.774 129 P CB 0.254 31.991 31.700 0.062 0.000 0.999 130 E N -0.688 119.541 120.200 0.048 0.000 2.437 130 E HA -0.025 4.325 4.350 0.000 0.000 0.189 130 E C 1.778 178.377 176.600 -0.001 0.000 1.054 130 E CA -0.216 56.169 56.400 -0.026 0.000 0.874 130 E CB -1.259 28.436 29.700 -0.009 0.000 1.011 130 E HN 0.459 nan 8.360 nan 0.000 0.474 131 W N 1.507 122.802 121.300 -0.008 0.000 2.381 131 W HA -0.004 4.656 4.660 -0.000 0.000 0.301 131 W C 0.909 177.419 176.519 -0.015 0.000 1.205 131 W CA 0.941 58.303 57.345 0.027 0.000 1.285 131 W CB -0.737 28.764 29.460 0.067 0.000 1.133 131 W HN 0.072 nan 8.180 nan 0.000 0.521 132 E N 1.392 120.904 120.200 -1.146 0.000 2.065 132 E HA -0.225 4.125 4.350 0.000 0.000 0.201 132 E C -0.183 176.131 176.600 -0.476 0.000 1.016 132 E CA 2.259 58.003 56.400 -1.094 0.000 0.818 132 E CB -1.564 27.502 29.700 -1.057 0.000 0.749 132 E HN 0.218 nan 8.360 nan 0.000 0.453 133 P HA -0.160 nan 4.420 nan 0.000 0.218 133 P C 1.485 178.684 177.300 -0.167 0.000 1.149 133 P CA 1.148 64.123 63.100 -0.209 0.000 0.817 133 P CB -0.010 31.594 31.700 -0.159 0.000 0.785 134 M N -0.039 119.480 119.600 -0.136 0.000 2.099 134 M HA -0.123 4.357 4.480 0.000 0.000 0.262 134 M C 1.660 177.815 176.300 -0.240 0.000 1.067 134 M CA 1.887 57.108 55.300 -0.133 0.000 1.124 134 M CB -0.374 32.208 32.600 -0.030 0.000 1.353 134 M HN -0.161 nan 8.290 nan 0.000 0.410 135 V N -1.456 118.314 119.914 -0.240 0.000 2.809 135 V HA -0.169 3.951 4.120 0.000 0.000 0.256 135 V C 2.088 178.048 176.094 -0.224 0.000 1.080 135 V CA 1.242 63.346 62.300 -0.328 0.000 1.102 135 V CB -1.198 30.514 31.823 -0.185 0.000 0.705 135 V HN 0.516 nan 8.190 nan 0.000 0.475 136 L N 1.654 122.762 121.223 -0.191 0.000 2.056 136 L HA -0.078 4.262 4.340 0.000 0.000 0.207 136 L C 2.732 179.533 176.870 -0.116 0.000 1.078 136 L CA 1.913 56.669 54.840 -0.141 0.000 0.749 136 L CB -0.392 41.577 42.059 -0.151 0.000 0.901 136 L HN 0.633 nan 8.230 nan 0.000 0.433 137 S N -1.299 114.319 115.700 -0.136 0.000 2.603 137 S HA 0.042 4.512 4.470 0.000 0.000 0.220 137 S C 1.454 175.970 174.600 -0.140 0.000 0.967 137 S CA 0.114 58.247 58.200 -0.111 0.000 0.920 137 S CB -0.033 63.108 63.200 -0.099 0.000 0.773 137 S HN 0.354 nan 8.310 nan 0.000 0.529 138 L N 0.144 121.243 121.223 -0.207 0.000 2.616 138 L HA 0.455 4.795 4.340 0.000 0.000 0.229 138 L C 1.836 178.567 176.870 -0.232 0.000 1.110 138 L CA 0.653 55.330 54.840 -0.271 0.000 0.884 138 L CB 0.492 42.184 42.059 -0.610 0.000 1.115 138 L HN 0.592 nan 8.230 nan 0.000 0.481 139 G N -0.813 107.921 108.800 -0.110 0.000 2.797 139 G HA2 -0.166 3.794 3.960 0.000 0.000 0.195 139 G HA3 -0.166 3.794 3.960 0.000 0.000 0.195 139 G C 0.270 175.305 174.900 0.225 0.000 1.026 139 G CA -0.511 44.629 45.100 0.066 0.000 0.759 139 G HN 0.035 nan 8.290 nan 0.000 0.475 140 L N 2.126 123.430 121.223 0.135 0.000 2.476 140 L HA 0.536 4.876 4.340 0.000 0.000 0.264 140 L C 1.219 178.119 176.870 0.050 0.000 1.224 140 L CA 0.435 55.347 54.840 0.119 0.000 0.821 140 L CB 0.906 43.005 42.059 0.066 0.000 1.101 140 L HN 0.516 nan 8.230 nan 0.000 0.488 141 S N -0.665 115.059 115.700 0.040 0.000 2.648 141 S HA 0.235 4.705 4.470 0.000 0.000 0.305 141 S C 0.398 174.974 174.600 -0.039 0.000 1.094 141 S CA -0.828 57.375 58.200 0.006 0.000 0.983 141 S CB 1.924 65.143 63.200 0.032 0.000 1.101 141 S HN 0.552 nan 8.310 nan 0.000 0.514 142 Q N 1.037 120.795 119.800 -0.069 0.000 2.197 142 Q HA -0.105 4.235 4.340 0.000 0.000 0.207 142 Q C 1.806 177.756 176.000 -0.083 0.000 0.984 142 Q CA 2.231 57.944 55.803 -0.150 0.000 0.869 142 Q CB -1.167 27.518 28.738 -0.088 0.000 0.906 142 Q HN 0.920 nan 8.270 nan 0.000 0.426 143 T N 0.702 115.283 114.554 0.045 0.000 2.951 143 T HA -0.079 4.271 4.350 0.000 0.000 0.268 143 T C 1.159 175.929 174.700 0.117 0.000 1.073 143 T CA 1.034 63.212 62.100 0.131 0.000 1.134 143 T CB 0.004 68.932 68.868 0.099 0.000 0.884 143 T HN 0.267 nan 8.240 nan 0.000 0.479 144 D N 0.975 121.415 120.400 0.065 0.000 2.162 144 D HA 0.097 4.737 4.640 0.000 0.000 0.205 144 D C 2.143 178.495 176.300 0.087 0.000 0.964 144 D CA 0.649 54.699 54.000 0.084 0.000 0.847 144 D CB -0.037 40.813 40.800 0.083 0.000 0.988 144 D HN 0.346 nan 8.370 nan 0.000 0.480 145 I N 0.667 121.238 120.570 0.003 0.000 2.264 145 I HA -0.302 3.868 4.170 0.000 0.000 0.248 145 I C 2.248 178.389 176.117 0.041 0.000 1.111 145 I CA 1.001 62.298 61.300 -0.005 0.000 1.382 145 I CB -0.302 37.545 38.000 -0.255 0.000 1.060 145 I HN -0.013 nan 8.210 nan 0.000 0.418 146 Y N 1.029 121.380 120.300 0.085 0.000 2.181 146 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 146 Y C 2.706 178.664 175.900 0.097 0.000 1.146 146 Y CA 1.121 59.269 58.100 0.081 0.000 1.164 146 Y CB -0.662 37.827 38.460 0.048 0.000 0.982 146 Y HN 0.019 nan 8.280 nan 0.000 0.515 147 R N -1.368 119.282 120.500 0.250 0.000 2.127 147 R HA -0.192 4.148 4.340 0.000 0.000 0.238 147 R C 2.223 178.637 176.300 0.190 0.000 1.134 147 R CA 1.496 57.707 56.100 0.185 0.000 0.975 147 R CB -0.650 29.736 30.300 0.145 0.000 0.865 147 R HN 0.340 nan 8.270 nan 0.000 0.447 148 C N 0.061 119.481 119.300 0.200 0.000 2.500 148 C HA 0.000 4.460 4.460 0.000 0.000 0.279 148 C C 2.220 177.330 174.990 0.200 0.000 1.288 148 C CA 0.466 59.591 59.018 0.178 0.000 1.710 148 C CB -0.440 27.410 27.740 0.184 0.000 2.052 148 C HN 0.455 nan 8.230 nan 0.000 0.488 149 K N 1.402 121.952 120.400 0.252 0.000 2.097 149 K HA -0.085 4.235 4.320 0.000 0.000 0.206 149 K C 2.193 178.902 176.600 0.182 0.000 1.049 149 K CA 1.524 57.953 56.287 0.236 0.000 0.933 149 K CB -0.275 32.395 32.500 0.283 0.000 0.717 149 K HN 0.490 nan 8.250 nan 0.000 0.442 150 A N 1.989 124.918 122.820 0.181 0.000 1.855 150 A HA -0.185 4.135 4.320 0.000 0.000 0.215 150 A C 1.833 179.471 177.584 0.090 0.000 1.191 150 A CA 1.712 53.816 52.037 0.111 0.000 0.613 150 A CB -0.637 18.424 19.000 0.102 0.000 0.829 150 A HN 0.213 nan 8.150 nan 0.000 0.442 151 N N -0.264 118.530 118.700 0.156 0.000 2.192 151 N HA -0.108 4.632 4.740 0.000 0.000 0.188 151 N C -0.333 175.159 175.510 -0.029 0.000 1.013 151 N CA 1.393 54.513 53.050 0.117 0.000 0.863 151 N CB -0.230 38.411 38.487 0.255 0.000 0.990 151 N HN 0.654 nan 8.380 nan 0.000 0.430 152 H N -1.678 117.388 119.070 -0.005 0.000 2.448 152 H HA 0.211 4.767 4.556 0.000 0.000 0.237 152 H C -1.731 173.566 175.328 -0.051 0.000 1.391 152 H CA -1.999 54.035 56.048 -0.022 0.000 1.477 152 H CB 1.082 30.840 29.762 -0.006 0.000 1.520 152 H HN 0.086 nan 8.280 nan 0.000 0.502 153 P HA -0.215 nan 4.420 nan 0.000 0.215 153 P C 0.116 177.355 177.300 -0.101 0.000 1.163 153 P CA 1.739 64.732 63.100 -0.179 0.000 0.894 153 P CB 0.336 31.778 31.700 -0.431 0.000 0.791 154 H N -2.449 116.664 119.070 0.070 0.000 2.386 154 H HA 0.638 5.194 4.556 0.000 0.000 0.232 154 H C -0.740 174.616 175.328 0.048 0.000 1.416 154 H CA -0.772 55.309 56.048 0.055 0.000 1.285 154 H CB -0.579 29.206 29.762 0.039 0.000 1.625 154 H HN 0.058 nan 8.280 nan 0.000 0.521 155 N N 1.339 120.155 118.700 0.194 0.000 3.211 155 N HA 0.020 4.760 4.740 0.000 0.000 0.183 155 N C 0.331 175.859 175.510 0.031 0.000 1.447 155 N CA -0.191 52.931 53.050 0.120 0.000 0.840 155 N CB 0.677 39.260 38.487 0.160 0.000 1.611 155 N HN 0.104 nan 8.380 nan 0.000 0.610 156 V N 0.836 120.748 119.914 -0.004 0.000 2.370 156 V HA -0.304 3.816 4.120 0.000 0.000 0.252 156 V C 2.453 178.401 176.094 -0.244 0.000 1.068 156 V CA 2.389 64.624 62.300 -0.109 0.000 1.061 156 V CB -0.615 31.171 31.823 -0.063 0.000 0.656 156 V HN 0.670 nan 8.190 nan 0.000 0.455 157 Q N 0.606 120.308 119.800 -0.164 0.000 2.045 157 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 157 Q C 2.321 178.181 176.000 -0.234 0.000 0.991 157 Q CA 2.654 58.341 55.803 -0.194 0.000 0.851 157 Q CB -0.768 27.904 28.738 -0.110 0.000 0.911 157 Q HN 0.512 nan 8.270 nan 0.000 0.418 158 S N -0.579 115.020 115.700 -0.168 0.000 2.453 158 S HA -0.075 4.395 4.470 0.000 0.000 0.231 158 S C 1.649 175.933 174.600 -0.528 0.000 1.005 158 S CA 0.772 58.837 58.200 -0.226 0.000 0.949 158 S CB -0.092 63.139 63.200 0.053 0.000 0.774 158 S HN 0.470 nan 8.310 nan 0.000 0.510 159 Q N 0.332 119.840 119.800 -0.487 0.000 1.967 159 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 159 Q C 2.196 177.827 176.000 -0.616 0.000 0.985 159 Q CA 1.727 57.210 55.803 -0.534 0.000 0.839 159 Q CB -0.468 28.029 28.738 -0.402 0.000 0.906 159 Q HN 0.353 nan 8.270 nan 0.000 0.423 160 V N 0.723 120.115 119.914 -0.870 0.000 2.439 160 V HA -0.257 3.863 4.120 0.000 0.000 0.253 160 V C 2.211 178.111 176.094 -0.322 0.000 1.074 160 V CA 1.493 63.317 62.300 -0.792 0.000 1.076 160 V CB -0.580 30.770 31.823 -0.790 0.000 0.664 160 V HN 0.207 nan 8.190 nan 0.000 0.461 161 V N -0.490 119.235 119.914 -0.316 0.000 2.379 161 V HA -0.225 3.895 4.120 0.000 0.000 0.245 161 V C 2.409 178.474 176.094 -0.049 0.000 1.044 161 V CA 2.109 64.303 62.300 -0.177 0.000 1.036 161 V CB -0.457 31.268 31.823 -0.163 0.000 0.664 161 V HN 0.626 nan 8.190 nan 0.000 0.453 162 E N 0.360 120.481 120.200 -0.132 0.000 2.077 162 E HA -0.223 4.127 4.350 0.000 0.000 0.193 162 E C 2.283 178.937 176.600 0.091 0.000 0.989 162 E CA 1.287 57.668 56.400 -0.031 0.000 0.800 162 E CB -0.213 29.424 29.700 -0.106 0.000 0.746 162 E HN 0.537 nan 8.360 nan 0.000 0.452 163 A N 0.471 123.356 122.820 0.107 0.000 1.927 163 A HA -0.206 4.114 4.320 0.000 0.000 0.220 163 A C 1.914 179.648 177.584 0.250 0.000 1.185 163 A CA 1.568 53.736 52.037 0.218 0.000 0.639 163 A CB -1.013 18.184 19.000 0.329 0.000 0.820 163 A HN 0.405 nan 8.150 nan 0.000 0.451 164 F N -0.718 119.273 119.950 0.068 0.000 2.558 164 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 164 F C 2.032 177.999 175.800 0.279 0.000 1.119 164 F CA -0.011 58.085 58.000 0.161 0.000 1.451 164 F CB 0.054 39.075 39.000 0.034 0.000 1.091 164 F HN 0.139 nan 8.300 nan 0.000 0.563 165 I N -0.221 120.543 120.570 0.323 0.000 2.277 165 I HA -0.155 4.015 4.170 0.000 0.000 0.243 165 I C 2.361 178.594 176.117 0.192 0.000 1.094 165 I CA 1.043 62.472 61.300 0.214 0.000 1.393 165 I CB -0.956 37.125 38.000 0.135 0.000 1.078 165 I HN 0.059 nan 8.210 nan 0.000 0.417 166 R N 0.135 120.748 120.500 0.189 0.000 2.112 166 R HA -0.264 4.076 4.340 0.000 0.000 0.242 166 R C 1.987 178.416 176.300 0.215 0.000 1.137 166 R CA 1.815 58.016 56.100 0.169 0.000 0.944 166 R CB -1.570 28.830 30.300 0.167 0.000 0.857 166 R HN 0.511 nan 8.270 nan 0.000 0.435 167 W N 2.148 123.478 121.300 0.050 0.000 2.322 167 W HA -0.205 4.455 4.660 0.000 0.000 0.326 167 W C 2.319 178.906 176.519 0.113 0.000 1.224 167 W CA 1.789 59.163 57.345 0.048 0.000 1.257 167 W CB -0.562 28.794 29.460 -0.174 0.000 1.174 167 W HN 0.000 nan 8.180 nan 0.000 0.460 168 R N 0.592 121.051 120.500 -0.068 0.000 2.211 168 R HA -0.234 4.106 4.340 0.000 0.000 0.240 168 R C 1.977 178.142 176.300 -0.224 0.000 1.144 168 R CA 2.198 58.044 56.100 -0.422 0.000 0.992 168 R CB -0.435 29.816 30.300 -0.082 0.000 0.869 168 R HN 0.516 nan 8.270 nan 0.000 0.462 169 Q N -0.850 118.910 119.800 -0.067 0.000 2.107 169 Q HA 0.006 4.346 4.340 0.000 0.000 0.195 169 Q C 2.223 178.182 176.000 -0.067 0.000 0.964 169 Q CA 0.393 56.168 55.803 -0.047 0.000 0.833 169 Q CB -0.052 28.688 28.738 0.004 0.000 0.910 169 Q HN 0.193 nan 8.270 nan 0.000 0.465 170 R N 0.026 120.515 120.500 -0.020 0.000 2.113 170 R HA -0.164 4.176 4.340 0.000 0.000 0.244 170 R C 1.430 177.531 176.300 -0.331 0.000 1.142 170 R CA 1.569 57.590 56.100 -0.132 0.000 0.953 170 R CB -0.074 30.200 30.300 -0.043 0.000 0.860 170 R HN 0.218 nan 8.270 nan 0.000 0.438 171 F N -0.354 119.433 119.950 -0.272 0.000 2.727 171 F HA 0.245 4.773 4.527 0.000 0.000 0.302 171 F C 1.766 177.404 175.800 -0.270 0.000 1.097 171 F CA 0.422 58.256 58.000 -0.276 0.000 1.330 171 F CB -0.203 38.583 39.000 -0.357 0.000 1.084 171 F HN 0.260 nan 8.300 nan 0.000 0.578 172 G N 2.113 110.835 108.800 -0.131 0.000 2.672 172 G HA2 -0.471 3.489 3.960 0.000 0.000 0.324 172 G HA3 -0.471 3.489 3.960 0.000 0.000 0.324 172 G C 1.543 176.360 174.900 -0.138 0.000 1.286 172 G CA 0.987 46.010 45.100 -0.128 0.000 1.004 172 G HN 0.457 nan 8.290 nan 0.000 0.548 173 K N 0.193 120.544 120.400 -0.081 0.000 2.211 173 K HA -0.074 4.246 4.320 0.000 0.000 0.204 173 K C 2.188 178.756 176.600 -0.054 0.000 1.047 173 K CA 1.935 58.187 56.287 -0.058 0.000 0.935 173 K CB -0.217 32.267 32.500 -0.026 0.000 0.728 173 K HN 0.551 nan 8.250 nan 0.000 0.452 174 Q N 0.612 120.388 119.800 -0.040 0.000 2.291 174 Q HA 0.001 4.341 4.340 0.000 0.000 0.206 174 Q C 0.561 176.519 176.000 -0.071 0.000 0.976 174 Q CA 1.019 56.821 55.803 -0.002 0.000 0.875 174 Q CB 0.049 28.844 28.738 0.094 0.000 0.927 174 Q HN 0.464 nan 8.270 nan 0.000 0.450 175 A N 2.277 124.945 122.820 -0.253 0.000 2.922 175 A HA 0.272 4.592 4.320 0.000 0.000 0.298 175 A C 0.257 177.694 177.584 -0.245 0.000 1.588 175 A CA -0.318 51.386 52.037 -0.555 0.000 1.288 175 A CB -0.394 17.657 19.000 -1.581 0.000 1.130 175 A HN 0.174 nan 8.150 nan 0.000 0.557 176 T N -2.385 112.192 114.554 0.038 0.000 2.952 176 T HA 0.539 4.889 4.350 0.000 0.000 0.286 176 T C 0.666 175.497 174.700 0.218 0.000 1.024 176 T CA -0.493 61.669 62.100 0.103 0.000 1.029 176 T CB 0.521 69.458 68.868 0.116 0.000 1.094 176 T HN 0.175 nan 8.240 nan 0.000 0.515 177 F N 0.743 120.808 119.950 0.192 0.000 2.192 177 F HA -0.073 4.454 4.527 0.000 0.000 0.301 177 F C 2.712 178.607 175.800 0.157 0.000 1.079 177 F CA 1.626 59.731 58.000 0.176 0.000 1.303 177 F CB -0.561 38.507 39.000 0.114 0.000 1.024 177 F HN 0.639 nan 8.300 nan 0.000 0.494 178 Q N 0.812 120.789 119.800 0.295 0.000 1.993 178 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 178 Q C 2.247 178.362 176.000 0.192 0.000 0.984 178 Q CA 2.806 58.721 55.803 0.187 0.000 0.837 178 Q CB -0.756 28.046 28.738 0.106 0.000 0.902 178 Q HN 0.330 nan 8.270 nan 0.000 0.423 179 S N 0.158 115.965 115.700 0.179 0.000 2.440 179 S HA -0.125 4.345 4.470 0.000 0.000 0.238 179 S C 1.955 176.641 174.600 0.143 0.000 1.010 179 S CA 1.087 59.382 58.200 0.158 0.000 0.972 179 S CB -0.450 62.856 63.200 0.176 0.000 0.774 179 S HN 0.415 nan 8.310 nan 0.000 0.501 180 L N 0.781 122.114 121.223 0.183 0.000 2.156 180 L HA -0.086 4.254 4.340 0.000 0.000 0.208 180 L C 2.972 179.892 176.870 0.084 0.000 1.095 180 L CA 1.470 56.337 54.840 0.044 0.000 0.770 180 L CB -0.431 41.693 42.059 0.107 0.000 0.914 180 L HN 0.476 nan 8.230 nan 0.000 0.439 181 H N 0.709 119.824 119.070 0.076 0.000 2.326 181 H HA -0.141 4.415 4.556 -0.000 0.000 0.301 181 H C 1.793 177.127 175.328 0.011 0.000 1.081 181 H CA 1.773 57.850 56.048 0.049 0.000 1.334 181 H CB 0.110 29.907 29.762 0.060 0.000 1.385 181 H HN 0.389 nan 8.280 nan 0.000 0.504 182 N N 0.451 119.298 118.700 0.244 0.000 2.120 182 N HA -0.116 4.624 4.740 0.000 0.000 0.188 182 N C 2.265 177.786 175.510 0.017 0.000 1.024 182 N CA 1.094 54.231 53.050 0.145 0.000 0.852 182 N CB -1.038 37.506 38.487 0.094 0.000 1.003 182 N HN 0.439 nan 8.380 nan 0.000 0.424 183 G N 2.029 110.811 108.800 -0.031 0.000 2.469 183 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 183 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 183 G C 1.707 176.553 174.900 -0.090 0.000 1.150 183 G CA 0.457 45.499 45.100 -0.097 0.000 0.763 183 G HN 0.229 nan 8.290 nan 0.000 0.561 184 L N -0.519 120.645 121.223 -0.099 0.000 2.012 184 L HA -0.101 4.239 4.340 0.000 0.000 0.210 184 L C 3.243 180.049 176.870 -0.107 0.000 1.073 184 L CA 1.326 56.097 54.840 -0.114 0.000 0.748 184 L CB -0.289 41.663 42.059 -0.178 0.000 0.891 184 L HN 0.193 nan 8.230 nan 0.000 0.431 185 R N -0.556 119.880 120.500 -0.107 0.000 2.062 185 R HA -0.111 4.229 4.340 0.000 0.000 0.231 185 R C 2.330 178.604 176.300 -0.043 0.000 1.136 185 R CA 1.250 57.310 56.100 -0.065 0.000 0.948 185 R CB -0.527 29.760 30.300 -0.021 0.000 0.845 185 R HN 0.339 nan 8.270 nan 0.000 0.430 186 A N 0.306 123.104 122.820 -0.036 0.000 2.148 186 A HA -0.148 4.172 4.320 0.000 0.000 0.222 186 A C 1.893 179.448 177.584 -0.047 0.000 1.161 186 A CA 1.511 53.526 52.037 -0.037 0.000 0.662 186 A CB -0.239 18.737 19.000 -0.040 0.000 0.799 186 A HN 0.248 nan 8.150 nan 0.000 0.466 187 V N -0.288 119.594 119.914 -0.054 0.000 3.319 187 V HA 0.167 4.287 4.120 0.000 0.000 0.317 187 V C -0.542 175.524 176.094 -0.046 0.000 1.411 187 V CA 0.233 62.500 62.300 -0.055 0.000 1.112 187 V CB -0.879 30.908 31.823 -0.061 0.000 1.031 187 V HN 0.571 nan 8.190 nan 0.000 0.448 188 E N -0.406 119.768 120.200 -0.043 0.000 2.266 188 E HA -0.128 4.222 4.350 0.000 0.000 0.209 188 E C -0.617 175.958 176.600 -0.041 0.000 1.286 188 E CA 0.655 57.032 56.400 -0.038 0.000 0.677 188 E CB -1.829 27.852 29.700 -0.031 0.000 1.173 188 E HN 0.372 nan 8.360 nan 0.000 0.384 189 V N 0.326 120.207 119.914 -0.055 0.000 3.114 189 V HA 0.321 4.441 4.120 0.000 0.000 0.308 189 V C -0.090 175.952 176.094 -0.086 0.000 1.168 189 V CA -0.962 61.301 62.300 -0.062 0.000 1.015 189 V CB 2.353 34.140 31.823 -0.060 0.000 1.050 189 V HN 0.194 nan 8.190 nan 0.000 0.433 190 D N 3.033 123.379 120.400 -0.089 0.000 2.352 190 D HA 0.321 4.961 4.640 0.000 0.000 0.245 190 D C -1.896 174.306 176.300 -0.163 0.000 1.224 190 D CA -1.958 51.976 54.000 -0.111 0.000 0.879 190 D CB 1.811 42.552 40.800 -0.099 0.000 1.057 190 D HN 0.191 nan 8.370 nan 0.000 0.491 191 P HA -0.066 nan 4.420 nan 0.000 0.242 191 P C 0.766 177.932 177.300 -0.224 0.000 1.198 191 P CA 0.545 63.427 63.100 -0.364 0.000 0.756 191 P CB 0.017 31.198 31.700 -0.865 0.000 0.911 192 S N -1.830 113.751 115.700 -0.198 0.000 2.522 192 S HA -0.014 4.456 4.470 0.000 0.000 0.227 192 S C 1.705 176.122 174.600 -0.305 0.000 0.986 192 S CA 0.307 58.360 58.200 -0.245 0.000 0.929 192 S CB -1.184 61.811 63.200 -0.341 0.000 0.769 192 S HN 0.123 nan 8.310 nan 0.000 0.529 193 L N 1.127 122.219 121.223 -0.219 0.000 2.043 193 L HA -0.156 4.184 4.340 0.000 0.000 0.212 193 L C 2.429 179.262 176.870 -0.062 0.000 1.075 193 L CA 1.506 56.267 54.840 -0.133 0.000 0.752 193 L CB -0.813 41.195 42.059 -0.084 0.000 0.891 193 L HN 0.335 nan 8.230 nan 0.000 0.432 194 L N -1.084 120.110 121.223 -0.048 0.000 2.129 194 L HA -0.268 4.072 4.340 0.000 0.000 0.212 194 L C 2.430 179.273 176.870 -0.045 0.000 1.087 194 L CA 1.275 56.109 54.840 -0.009 0.000 0.757 194 L CB -0.489 41.590 42.059 0.033 0.000 0.896 194 L HN 0.311 nan 8.230 nan 0.000 0.434 195 L N -1.500 119.706 121.223 -0.029 0.000 2.202 195 L HA -0.068 4.272 4.340 0.000 0.000 0.205 195 L C 2.328 179.272 176.870 0.124 0.000 1.083 195 L CA 0.653 55.504 54.840 0.019 0.000 0.790 195 L CB -0.183 41.902 42.059 0.044 0.000 0.942 195 L HN 0.294 nan 8.230 nan 0.000 0.452 196 H N -0.803 118.247 119.070 -0.032 0.000 2.563 196 H HA -0.098 4.458 4.556 -0.000 0.000 0.272 196 H C 1.617 176.929 175.328 -0.027 0.000 1.005 196 H CA 0.877 56.909 56.048 -0.027 0.000 1.171 196 H CB 0.305 30.054 29.762 -0.022 0.000 1.351 196 H HN 0.389 nan 8.280 nan 0.000 0.602 197 M N -0.959 118.693 119.600 0.086 0.000 2.313 197 M HA 0.209 4.689 4.480 0.000 0.000 0.273 197 M C -0.493 175.813 176.300 0.011 0.000 1.049 197 M CA 0.786 56.110 55.300 0.040 0.000 1.004 197 M CB 0.730 33.351 32.600 0.035 0.000 1.461 197 M HN -0.090 nan 8.290 nan 0.000 0.514 198 L N 1.647 122.864 121.223 -0.010 0.000 2.679 198 L HA 0.571 4.911 4.340 0.000 0.000 0.238 198 L C -0.732 176.119 176.870 -0.032 0.000 1.330 198 L CA -0.066 54.744 54.840 -0.050 0.000 0.935 198 L CB 0.259 42.234 42.059 -0.140 0.000 1.243 198 L HN 0.362 nan 8.230 nan 0.000 0.484 199 E N 0.000 120.190 120.200 -0.016 0.000 2.725 199 E HA 0.000 4.350 4.350 0.000 0.000 0.291 199 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 199 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440