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_C 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 0.000 175.323 175.328 -0.008 0.000 0.993 109 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 109 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 110 I N 1.853 122.593 120.570 0.284 0.000 3.427 110 I HA 0.180 4.350 4.170 -0.000 0.000 0.288 110 I C 0.988 177.173 176.117 0.113 0.000 1.249 110 I CA 0.415 61.768 61.300 0.089 0.000 1.421 110 I CB 0.071 38.038 38.000 -0.056 0.000 1.086 110 I HN 0.223 nan 8.210 nan 0.000 0.448 111 L N 1.553 122.846 121.223 0.117 0.000 2.189 111 L HA -0.207 4.133 4.340 -0.000 0.000 0.214 111 L C 0.947 177.925 176.870 0.179 0.000 1.097 111 L CA 1.482 56.412 54.840 0.151 0.000 0.764 111 L CB -0.775 41.284 42.059 0.001 0.000 0.900 111 L HN 0.385 nan 8.230 nan 0.000 0.436 112 N N -0.353 118.422 118.700 0.124 0.000 2.346 112 N HA 0.032 4.771 4.740 -0.000 0.000 0.225 112 N C -0.644 174.936 175.510 0.116 0.000 1.144 112 N CA -0.040 53.073 53.050 0.104 0.000 0.837 112 N CB 0.367 38.893 38.487 0.064 0.000 1.069 112 N HN 0.207 nan 8.380 nan 0.000 0.487 113 S N -2.109 113.700 115.700 0.181 0.000 2.549 113 S HA 0.546 5.016 4.470 -0.000 0.000 0.280 113 S C -0.270 174.467 174.600 0.229 0.000 1.109 113 S CA -0.968 57.333 58.200 0.167 0.000 0.905 113 S CB 1.655 64.949 63.200 0.155 0.000 1.081 113 S HN -0.055 nan 8.310 nan 0.000 0.477 114 S N 3.326 119.092 115.700 0.112 0.000 2.585 114 S HA 0.467 4.937 4.470 -0.000 0.000 0.273 114 S C -2.092 172.579 174.600 0.119 0.000 1.339 114 S CA -0.674 57.546 58.200 0.033 0.000 1.028 114 S CB -0.084 63.086 63.200 -0.051 0.000 0.906 114 S HN 0.727 nan 8.310 nan 0.000 0.528 115 P HA 0.217 nan 4.420 nan 0.000 0.281 115 P C -0.251 177.115 177.300 0.110 0.000 1.249 115 P CA -0.509 62.658 63.100 0.111 0.000 0.810 115 P CB 0.910 32.431 31.700 -0.298 0.000 1.008 116 S N 1.016 116.804 115.700 0.148 0.000 2.640 116 S HA 0.113 4.583 4.470 -0.000 0.000 0.262 116 S C 0.759 175.401 174.600 0.069 0.000 1.232 116 S CA -0.042 58.213 58.200 0.092 0.000 0.988 116 S CB -0.172 63.080 63.200 0.086 0.000 1.034 116 S HN 0.322 nan 8.310 nan 0.000 0.569 117 D N -0.155 120.277 120.400 0.053 0.000 2.234 117 D HA 0.029 4.669 4.640 -0.000 0.000 0.205 117 D C 1.969 178.288 176.300 0.031 0.000 0.962 117 D CA 0.718 54.743 54.000 0.042 0.000 0.855 117 D CB -0.276 40.545 40.800 0.036 0.000 0.951 117 D HN 0.532 nan 8.370 nan 0.000 0.500 118 R N 0.695 121.217 120.500 0.036 0.000 2.066 118 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 118 R C 1.926 178.246 176.300 0.034 0.000 1.131 118 R CA 1.117 57.234 56.100 0.029 0.000 0.955 118 R CB 0.036 30.355 30.300 0.031 0.000 0.851 118 R HN 0.259 nan 8.270 nan 0.000 0.432 119 Q N 0.343 120.182 119.800 0.064 0.000 2.030 119 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 119 Q C 2.340 178.350 176.000 0.017 0.000 0.986 119 Q CA 1.800 57.659 55.803 0.092 0.000 0.843 119 Q CB -0.277 28.593 28.738 0.220 0.000 0.904 119 Q HN 0.400 nan 8.270 nan 0.000 0.420 120 I N 1.334 121.895 120.570 -0.016 0.000 2.091 120 I HA -0.365 3.805 4.170 -0.000 0.000 0.239 120 I C 2.347 178.404 176.117 -0.101 0.000 1.061 120 I CA 1.690 62.929 61.300 -0.102 0.000 1.317 120 I CB -0.423 37.566 38.000 -0.018 0.000 1.031 120 I HN 0.318 nan 8.210 nan 0.000 0.401 121 N N 0.601 119.276 118.700 -0.043 0.000 2.091 121 N HA -0.284 4.456 4.740 -0.000 0.000 0.193 121 N C 1.862 177.342 175.510 -0.050 0.000 1.021 121 N CA 1.775 54.798 53.050 -0.044 0.000 0.862 121 N CB -0.067 38.405 38.487 -0.024 0.000 1.018 121 N HN 0.355 nan 8.380 nan 0.000 0.429 122 Q N -0.844 118.937 119.800 -0.032 0.000 2.170 122 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 122 Q C 1.960 177.934 176.000 -0.043 0.000 0.976 122 Q CA 1.117 56.907 55.803 -0.021 0.000 0.858 122 Q CB -0.124 28.618 28.738 0.007 0.000 0.907 122 Q HN 0.435 nan 8.270 nan 0.000 0.433 123 L N 0.335 121.503 121.223 -0.092 0.000 2.072 123 L HA 0.024 4.364 4.340 -0.000 0.000 0.205 123 L C 2.111 178.896 176.870 -0.143 0.000 1.079 123 L CA 1.795 56.547 54.840 -0.147 0.000 0.752 123 L CB -0.655 41.225 42.059 -0.298 0.000 0.906 123 L HN 0.064 nan 8.230 nan 0.000 0.436 124 A N -1.086 121.645 122.820 -0.148 0.000 2.076 124 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 124 A C 2.176 179.719 177.584 -0.068 0.000 1.160 124 A CA 1.815 53.793 52.037 -0.098 0.000 0.653 124 A CB -0.492 18.451 19.000 -0.095 0.000 0.801 124 A HN 0.707 nan 8.150 nan 0.000 0.455 125 Q N -0.882 118.888 119.800 -0.051 0.000 2.123 125 Q HA 0.009 4.349 4.340 -0.000 0.000 0.196 125 Q C 1.454 177.449 176.000 -0.007 0.000 0.958 125 Q CA 0.775 56.562 55.803 -0.026 0.000 0.841 125 Q CB 0.014 28.741 28.738 -0.018 0.000 0.915 125 Q HN 0.625 nan 8.270 nan 0.000 0.455 126 R N 0.214 120.709 120.500 -0.008 0.000 2.363 126 R HA 0.208 4.548 4.340 -0.000 0.000 0.236 126 R C -0.122 176.190 176.300 0.021 0.000 0.966 126 R CA 0.082 56.186 56.100 0.008 0.000 1.100 126 R CB 0.066 30.370 30.300 0.007 0.000 1.125 126 R HN 0.115 nan 8.270 nan 0.000 0.514 127 L N -0.479 120.764 121.223 0.034 0.000 2.334 127 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 127 L C 0.777 177.722 176.870 0.125 0.000 1.013 127 L CA -0.768 54.125 54.840 0.088 0.000 0.816 127 L CB 1.893 44.034 42.059 0.136 0.000 1.278 127 L HN 0.064 nan 8.230 nan 0.000 0.431 128 G N 0.753 109.645 108.800 0.153 0.000 2.940 128 G HA2 0.369 4.329 3.960 -0.000 0.000 0.164 128 G HA3 0.369 4.329 3.960 -0.000 0.000 0.164 128 G C -1.936 173.125 174.900 0.269 0.000 1.326 128 G CA -0.403 44.796 45.100 0.165 0.000 1.020 128 G HN 0.462 nan 8.290 nan 0.000 0.586 129 P HA -0.049 nan 4.420 nan 0.000 0.222 129 P C 0.673 177.924 177.300 -0.081 0.000 1.147 129 P CA 1.102 64.247 63.100 0.075 0.000 0.790 129 P CB 0.105 31.813 31.700 0.014 0.000 0.780 130 E N 0.161 120.362 120.200 0.001 0.000 2.515 130 E HA -0.145 4.205 4.350 -0.000 0.000 0.201 130 E C 1.982 178.571 176.600 -0.018 0.000 1.071 130 E CA 0.499 56.871 56.400 -0.047 0.000 0.880 130 E CB -1.486 28.211 29.700 -0.004 0.000 0.828 130 E HN 0.587 nan 8.360 nan 0.000 0.540 131 W N 1.618 122.913 121.300 -0.009 0.000 2.338 131 W HA -0.174 4.486 4.660 -0.000 0.000 0.304 131 W C 0.964 177.418 176.519 -0.108 0.000 1.212 131 W CA 1.193 58.532 57.345 -0.010 0.000 1.264 131 W CB -0.701 28.784 29.460 0.041 0.000 1.142 131 W HN 0.103 nan 8.180 nan 0.000 0.512 132 E N 1.421 121.097 120.200 -0.874 0.000 2.023 132 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 132 E C -0.060 176.302 176.600 -0.397 0.000 1.003 132 E CA 2.013 57.880 56.400 -0.887 0.000 0.809 132 E CB -1.605 27.457 29.700 -1.063 0.000 0.755 132 E HN 0.176 nan 8.360 nan 0.000 0.449 133 P HA -0.227 nan 4.420 nan 0.000 0.216 133 P C 1.568 178.779 177.300 -0.149 0.000 1.153 133 P CA 1.348 64.332 63.100 -0.193 0.000 0.858 133 P CB -0.071 31.538 31.700 -0.151 0.000 0.789 134 M N -0.002 119.530 119.600 -0.113 0.000 2.065 134 M HA -0.175 4.305 4.480 -0.000 0.000 0.259 134 M C 1.848 178.056 176.300 -0.153 0.000 1.071 134 M CA 2.316 57.567 55.300 -0.082 0.000 1.109 134 M CB -0.675 31.940 32.600 0.026 0.000 1.313 134 M HN -0.149 nan 8.290 nan 0.000 0.408 135 V N -0.956 118.832 119.914 -0.210 0.000 2.720 135 V HA -0.209 3.911 4.120 -0.000 0.000 0.256 135 V C 2.043 178.031 176.094 -0.176 0.000 1.082 135 V CA 1.388 63.498 62.300 -0.316 0.000 1.101 135 V CB -1.228 30.371 31.823 -0.372 0.000 0.693 135 V HN 0.535 nan 8.190 nan 0.000 0.479 136 L N 1.664 122.797 121.223 -0.150 0.000 2.007 136 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 136 L C 2.883 179.706 176.870 -0.079 0.000 1.073 136 L CA 1.970 56.746 54.840 -0.106 0.000 0.744 136 L CB -0.815 41.167 42.059 -0.128 0.000 0.898 136 L HN 0.612 nan 8.230 nan 0.000 0.435 137 S N -0.580 115.063 115.700 -0.095 0.000 2.584 137 S HA -0.066 4.404 4.470 -0.000 0.000 0.240 137 S C 1.641 176.186 174.600 -0.092 0.000 0.975 137 S CA 0.618 58.770 58.200 -0.081 0.000 0.949 137 S CB -0.369 62.781 63.200 -0.083 0.000 0.761 137 S HN 0.369 nan 8.310 nan 0.000 0.536 138 L N -0.151 121.003 121.223 -0.116 0.000 2.463 138 L HA 0.353 4.693 4.340 -0.000 0.000 0.219 138 L C 1.977 178.809 176.870 -0.062 0.000 1.088 138 L CA 0.718 55.473 54.840 -0.142 0.000 0.849 138 L CB 0.129 41.958 42.059 -0.383 0.000 1.012 138 L HN 0.619 nan 8.230 nan 0.000 0.468 139 G N -0.835 107.991 108.800 0.044 0.000 2.813 139 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.194 139 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.194 139 G C 0.290 175.397 174.900 0.345 0.000 1.010 139 G CA -0.567 44.671 45.100 0.230 0.000 0.771 139 G HN 0.025 nan 8.290 nan 0.000 0.485 140 L N 1.841 123.217 121.223 0.254 0.000 2.468 140 L HA 0.564 4.903 4.340 -0.000 0.000 0.253 140 L C 1.233 178.138 176.870 0.059 0.000 1.237 140 L CA 0.476 55.412 54.840 0.160 0.000 0.823 140 L CB 0.901 43.016 42.059 0.094 0.000 1.124 140 L HN 0.487 nan 8.230 nan 0.000 0.504 141 S N -1.083 114.628 115.700 0.018 0.000 2.638 141 S HA 0.233 4.703 4.470 -0.000 0.000 0.302 141 S C 0.292 174.831 174.600 -0.101 0.000 1.096 141 S CA -0.833 57.349 58.200 -0.031 0.000 0.953 141 S CB 1.892 65.086 63.200 -0.010 0.000 1.107 141 S HN 0.518 nan 8.310 nan 0.000 0.503 142 Q N 0.871 120.576 119.800 -0.158 0.000 2.449 142 Q HA -0.074 4.266 4.340 -0.000 0.000 0.214 142 Q C 1.598 177.385 176.000 -0.354 0.000 0.986 142 Q CA 1.813 57.421 55.803 -0.325 0.000 0.893 142 Q CB -0.975 27.576 28.738 -0.312 0.000 0.940 142 Q HN 0.894 nan 8.270 nan 0.000 0.477 143 T N 0.736 115.215 114.554 -0.125 0.000 2.735 143 T HA -0.084 4.266 4.350 -0.000 0.000 0.256 143 T C 1.198 175.907 174.700 0.015 0.000 1.042 143 T CA 1.082 63.179 62.100 -0.006 0.000 1.147 143 T CB -0.197 68.692 68.868 0.034 0.000 0.865 143 T HN 0.311 nan 8.240 nan 0.000 0.421 144 D N 1.450 121.854 120.400 0.005 0.000 2.190 144 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 144 D C 2.075 178.409 176.300 0.056 0.000 0.992 144 D CA 0.828 54.851 54.000 0.040 0.000 0.854 144 D CB -0.314 40.512 40.800 0.043 0.000 0.936 144 D HN 0.365 nan 8.370 nan 0.000 0.462 145 I N 0.389 120.948 120.570 -0.018 0.000 2.113 145 I HA -0.316 3.854 4.170 -0.000 0.000 0.238 145 I C 2.386 178.571 176.117 0.114 0.000 1.070 145 I CA 1.107 62.413 61.300 0.009 0.000 1.332 145 I CB -0.374 37.488 38.000 -0.229 0.000 1.044 145 I HN -0.066 nan 8.210 nan 0.000 0.402 146 Y N 1.284 121.615 120.300 0.052 0.000 2.114 146 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 146 Y C 2.741 178.671 175.900 0.051 0.000 1.165 146 Y CA 1.320 59.445 58.100 0.043 0.000 1.148 146 Y CB -1.007 37.462 38.460 0.016 0.000 0.972 146 Y HN 0.121 nan 8.280 nan 0.000 0.504 147 R N -1.323 119.304 120.500 0.212 0.000 2.096 147 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 147 R C 2.379 178.751 176.300 0.121 0.000 1.127 147 R CA 1.534 57.710 56.100 0.126 0.000 0.968 147 R CB -0.980 29.374 30.300 0.090 0.000 0.861 147 R HN 0.308 nan 8.270 nan 0.000 0.440 148 C N 0.813 120.208 119.300 0.160 0.000 2.429 148 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 148 C C 2.346 177.467 174.990 0.219 0.000 1.262 148 C CA 0.745 59.876 59.018 0.190 0.000 1.733 148 C CB -0.553 27.301 27.740 0.190 0.000 2.010 148 C HN 0.460 nan 8.230 nan 0.000 0.483 149 K N 0.938 121.476 120.400 0.231 0.000 2.097 149 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 149 K C 2.086 178.753 176.600 0.113 0.000 1.050 149 K CA 1.485 57.897 56.287 0.207 0.000 0.938 149 K CB -0.237 32.412 32.500 0.249 0.000 0.718 149 K HN 0.482 nan 8.250 nan 0.000 0.442 150 A N 1.170 124.041 122.820 0.085 0.000 2.119 150 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 150 A C 1.505 179.061 177.584 -0.046 0.000 1.152 150 A CA 0.917 52.961 52.037 0.011 0.000 0.708 150 A CB -0.102 18.905 19.000 0.012 0.000 0.805 150 A HN 0.181 nan 8.150 nan 0.000 0.460 151 N N -0.355 118.300 118.700 -0.074 0.000 2.422 151 N HA 0.004 4.744 4.740 -0.000 0.000 0.181 151 N C -0.550 174.608 175.510 -0.586 0.000 1.080 151 N CA 0.693 53.562 53.050 -0.300 0.000 0.893 151 N CB 0.002 38.289 38.487 -0.333 0.000 0.973 151 N HN 0.683 nan 8.380 nan 0.000 0.456 152 H N -1.156 117.921 119.070 0.010 0.000 2.695 152 H HA 0.172 4.728 4.556 -0.000 0.000 0.222 152 H C -1.741 173.573 175.328 -0.023 0.000 1.412 152 H CA -1.043 55.009 56.048 0.007 0.000 1.347 152 H CB 1.221 30.989 29.762 0.011 0.000 1.858 152 H HN 0.016 nan 8.280 nan 0.000 0.519 153 P HA -0.239 nan 4.420 nan 0.000 0.216 153 P C -0.021 177.103 177.300 -0.294 0.000 1.154 153 P CA 1.587 64.561 63.100 -0.209 0.000 0.865 153 P CB 0.508 31.990 31.700 -0.363 0.000 0.789 154 H N -0.343 118.775 119.070 0.080 0.000 2.457 154 H HA 0.331 4.887 4.556 -0.000 0.000 0.335 154 H C 0.413 175.787 175.328 0.077 0.000 1.115 154 H CA -0.503 55.585 56.048 0.066 0.000 1.219 154 H CB 1.081 30.872 29.762 0.049 0.000 1.471 154 H HN 0.085 nan 8.280 nan 0.000 0.491 155 N N 2.280 121.074 118.700 0.156 0.000 3.065 155 N HA -0.157 4.583 4.740 -0.000 0.000 0.266 155 N C 0.284 175.817 175.510 0.037 0.000 1.150 155 N CA 0.201 53.302 53.050 0.084 0.000 0.775 155 N CB -0.772 37.764 38.487 0.081 0.000 1.095 155 N HN 0.317 nan 8.380 nan 0.000 0.533 156 V N 2.613 122.543 119.914 0.027 0.000 2.358 156 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 156 V C 2.469 178.492 176.094 -0.119 0.000 1.047 156 V CA 2.433 64.732 62.300 -0.002 0.000 1.035 156 V CB -0.473 31.375 31.823 0.042 0.000 0.658 156 V HN 0.750 nan 8.190 nan 0.000 0.452 157 Q N 1.184 120.920 119.800 -0.107 0.000 2.012 157 Q HA -0.276 4.064 4.340 -0.000 0.000 0.211 157 Q C 2.360 178.221 176.000 -0.232 0.000 1.009 157 Q CA 2.862 58.574 55.803 -0.152 0.000 0.866 157 Q CB -0.810 27.868 28.738 -0.099 0.000 0.945 157 Q HN 0.581 nan 8.270 nan 0.000 0.414 158 S N 0.096 115.640 115.700 -0.260 0.000 2.392 158 S HA -0.293 4.177 4.470 -0.000 0.000 0.232 158 S C 1.815 176.124 174.600 -0.485 0.000 1.041 158 S CA 1.649 59.558 58.200 -0.485 0.000 1.026 158 S CB -0.382 62.342 63.200 -0.794 0.000 0.845 158 S HN 0.486 nan 8.310 nan 0.000 0.465 159 Q N 0.303 119.917 119.800 -0.310 0.000 1.975 159 Q HA -0.112 4.228 4.340 -0.000 0.000 0.205 159 Q C 2.384 178.096 176.000 -0.480 0.000 0.990 159 Q CA 1.699 57.370 55.803 -0.221 0.000 0.845 159 Q CB -0.636 28.038 28.738 -0.107 0.000 0.913 159 Q HN 0.411 nan 8.270 nan 0.000 0.420 160 V N 0.850 120.282 119.914 -0.803 0.000 2.252 160 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 160 V C 2.388 178.312 176.094 -0.282 0.000 1.056 160 V CA 1.799 63.549 62.300 -0.917 0.000 1.022 160 V CB -0.761 30.577 31.823 -0.809 0.000 0.641 160 V HN 0.204 nan 8.190 nan 0.000 0.445 161 V N -0.097 119.708 119.914 -0.181 0.000 2.380 161 V HA -0.332 3.788 4.120 -0.000 0.000 0.251 161 V C 2.462 178.563 176.094 0.012 0.000 1.063 161 V CA 2.463 64.743 62.300 -0.032 0.000 1.055 161 V CB -0.626 31.146 31.823 -0.084 0.000 0.657 161 V HN 0.701 nan 8.190 nan 0.000 0.455 162 E N -0.206 119.960 120.200 -0.057 0.000 2.107 162 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 162 E C 2.227 178.858 176.600 0.052 0.000 0.982 162 E CA 0.973 57.392 56.400 0.032 0.000 0.809 162 E CB -0.138 29.620 29.700 0.096 0.000 0.756 162 E HN 0.575 nan 8.360 nan 0.000 0.459 163 A N 0.931 123.732 122.820 -0.032 0.000 1.834 163 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 163 A C 1.886 179.471 177.584 0.001 0.000 1.203 163 A CA 1.597 53.609 52.037 -0.042 0.000 0.621 163 A CB -1.230 17.683 19.000 -0.146 0.000 0.841 163 A HN 0.358 nan 8.150 nan 0.000 0.446 164 F N 0.181 120.185 119.950 0.091 0.000 2.115 164 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 164 F C 2.251 178.242 175.800 0.319 0.000 1.092 164 F CA 1.251 59.370 58.000 0.199 0.000 1.245 164 F CB -0.476 38.563 39.000 0.065 0.000 0.995 164 F HN 0.130 nan 8.300 nan 0.000 0.481 165 I N -0.183 120.585 120.570 0.331 0.000 2.099 165 I HA -0.289 3.881 4.170 -0.000 0.000 0.239 165 I C 2.531 178.768 176.117 0.200 0.000 1.066 165 I CA 1.473 62.907 61.300 0.225 0.000 1.324 165 I CB -1.079 37.000 38.000 0.132 0.000 1.037 165 I HN 0.132 nan 8.210 nan 0.000 0.401 166 R N -0.326 120.276 120.500 0.170 0.000 2.133 166 R HA -0.265 4.075 4.340 -0.000 0.000 0.247 166 R C 2.077 178.489 176.300 0.187 0.000 1.151 166 R CA 1.919 58.097 56.100 0.131 0.000 0.971 166 R CB -1.118 29.251 30.300 0.115 0.000 0.866 166 R HN 0.567 nan 8.270 nan 0.000 0.447 167 W N 1.862 123.222 121.300 0.100 0.000 2.354 167 W HA -0.170 4.490 4.660 -0.000 0.000 0.315 167 W C 2.357 179.031 176.519 0.260 0.000 1.206 167 W CA 1.517 58.993 57.345 0.219 0.000 1.290 167 W CB -0.414 29.166 29.460 0.199 0.000 1.152 167 W HN -0.052 nan 8.180 nan 0.000 0.489 168 R N 0.417 120.914 120.500 -0.005 0.000 2.096 168 R HA -0.185 4.154 4.340 -0.000 0.000 0.235 168 R C 2.102 178.280 176.300 -0.204 0.000 1.127 168 R CA 1.992 57.882 56.100 -0.350 0.000 0.968 168 R CB -0.686 29.534 30.300 -0.133 0.000 0.861 168 R HN 0.389 nan 8.270 nan 0.000 0.440 169 Q N -0.377 119.372 119.800 -0.085 0.000 2.224 169 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 169 Q C 2.123 178.020 176.000 -0.172 0.000 0.970 169 Q CA 1.122 56.868 55.803 -0.094 0.000 0.865 169 Q CB -0.030 28.684 28.738 -0.040 0.000 0.922 169 Q HN 0.308 nan 8.270 nan 0.000 0.445 170 R N -0.249 120.091 120.500 -0.266 0.000 2.112 170 R HA -0.007 4.333 4.340 -0.000 0.000 0.216 170 R C 1.084 176.957 176.300 -0.710 0.000 1.080 170 R CA 0.717 56.507 56.100 -0.518 0.000 0.996 170 R CB 0.248 30.117 30.300 -0.718 0.000 0.902 170 R HN 0.175 nan 8.270 nan 0.000 0.449 171 F N 0.110 119.928 119.950 -0.220 0.000 2.727 171 F HA 0.310 4.837 4.527 -0.000 0.000 0.302 171 F C 1.670 177.343 175.800 -0.213 0.000 1.097 171 F CA 0.288 58.157 58.000 -0.219 0.000 1.330 171 F CB 0.374 39.198 39.000 -0.293 0.000 1.084 171 F HN 0.249 nan 8.300 nan 0.000 0.578 172 G N 2.307 111.032 108.800 -0.124 0.000 2.660 172 G HA2 -0.467 3.493 3.960 -0.000 0.000 0.321 172 G HA3 -0.467 3.493 3.960 -0.000 0.000 0.321 172 G C 1.493 176.337 174.900 -0.094 0.000 1.246 172 G CA 0.955 45.994 45.100 -0.101 0.000 1.000 172 G HN 0.433 nan 8.290 nan 0.000 0.550 173 K N 0.758 121.130 120.400 -0.048 0.000 2.280 173 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 173 K C 2.231 178.814 176.600 -0.029 0.000 1.047 173 K CA 1.947 58.215 56.287 -0.031 0.000 0.942 173 K CB -0.162 32.333 32.500 -0.007 0.000 0.739 173 K HN 0.665 nan 8.250 nan 0.000 0.457 174 Q N 0.586 120.373 119.800 -0.023 0.000 2.432 174 Q HA 0.122 4.462 4.340 -0.000 0.000 0.205 174 Q C 0.456 176.409 176.000 -0.079 0.000 0.945 174 Q CA 0.326 56.122 55.803 -0.011 0.000 0.924 174 Q CB 0.384 29.148 28.738 0.043 0.000 1.016 174 Q HN 0.389 nan 8.270 nan 0.000 0.503 175 A N 2.092 124.762 122.820 -0.249 0.000 2.990 175 A HA 0.203 4.523 4.320 -0.000 0.000 0.282 175 A C 0.331 177.756 177.584 -0.265 0.000 1.688 175 A CA -0.266 51.385 52.037 -0.644 0.000 1.391 175 A CB -0.684 17.432 19.000 -1.474 0.000 1.112 175 A HN 0.216 nan 8.150 nan 0.000 0.588 176 T N -3.018 111.565 114.554 0.049 0.000 2.936 176 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 176 T C 0.626 175.434 174.700 0.180 0.000 1.003 176 T CA -0.476 61.695 62.100 0.118 0.000 1.005 176 T CB 0.453 69.396 68.868 0.125 0.000 1.097 176 T HN 0.179 nan 8.240 nan 0.000 0.532 177 F N 0.489 120.538 119.950 0.165 0.000 2.373 177 F HA -0.014 4.513 4.527 -0.000 0.000 0.300 177 F C 2.675 178.554 175.800 0.132 0.000 1.080 177 F CA 1.135 59.221 58.000 0.142 0.000 1.417 177 F CB -0.364 38.688 39.000 0.087 0.000 1.070 177 F HN 0.597 nan 8.300 nan 0.000 0.546 178 Q N -0.090 119.862 119.800 0.252 0.000 2.049 178 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 178 Q C 2.328 178.451 176.000 0.205 0.000 0.971 178 Q CA 2.130 58.050 55.803 0.196 0.000 0.833 178 Q CB -0.503 28.312 28.738 0.127 0.000 0.896 178 Q HN 0.181 nan 8.270 nan 0.000 0.434 179 S N 0.332 116.149 115.700 0.194 0.000 2.353 179 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 179 S C 1.813 176.468 174.600 0.091 0.000 1.035 179 S CA 1.401 59.709 58.200 0.179 0.000 1.025 179 S CB -0.545 62.869 63.200 0.358 0.000 0.902 179 S HN 0.409 nan 8.310 nan 0.000 0.440 180 L N 0.818 122.083 121.223 0.069 0.000 2.051 180 L HA -0.250 4.090 4.340 -0.000 0.000 0.214 180 L C 2.544 179.422 176.870 0.014 0.000 1.076 180 L CA 1.873 56.662 54.840 -0.085 0.000 0.758 180 L CB -0.864 41.097 42.059 -0.163 0.000 0.890 180 L HN 0.554 nan 8.230 nan 0.000 0.433 181 H N 0.787 119.869 119.070 0.021 0.000 2.253 181 H HA -0.193 4.363 4.556 -0.000 0.000 0.296 181 H C 2.010 177.337 175.328 -0.001 0.000 1.074 181 H CA 2.388 58.452 56.048 0.027 0.000 1.263 181 H CB -0.073 29.721 29.762 0.054 0.000 1.363 181 H HN 0.445 nan 8.280 nan 0.000 0.489 182 N N -0.293 118.361 118.700 -0.076 0.000 2.061 182 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 182 N C 2.206 177.635 175.510 -0.136 0.000 1.030 182 N CA 0.742 53.708 53.050 -0.139 0.000 0.856 182 N CB -0.450 38.022 38.487 -0.025 0.000 1.023 182 N HN 0.408 nan 8.380 nan 0.000 0.424 183 G N 1.512 110.253 108.800 -0.099 0.000 2.507 183 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.221 183 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.221 183 G C 1.523 176.364 174.900 -0.099 0.000 1.119 183 G CA 0.603 45.637 45.100 -0.110 0.000 0.751 183 G HN 0.173 nan 8.290 nan 0.000 0.574 184 L N -0.505 120.651 121.223 -0.112 0.000 2.044 184 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 184 L C 3.220 180.023 176.870 -0.112 0.000 1.075 184 L CA 0.915 55.698 54.840 -0.096 0.000 0.747 184 L CB -0.303 41.702 42.059 -0.089 0.000 0.903 184 L HN 0.150 nan 8.230 nan 0.000 0.435 185 R N 0.176 120.572 120.500 -0.173 0.000 2.073 185 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 185 R C 2.429 178.669 176.300 -0.099 0.000 1.134 185 R CA 1.244 57.257 56.100 -0.145 0.000 0.952 185 R CB -0.779 29.408 30.300 -0.189 0.000 0.850 185 R HN 0.320 nan 8.270 nan 0.000 0.433 186 A N 0.844 123.604 122.820 -0.100 0.000 1.954 186 A HA -0.200 4.120 4.320 -0.000 0.000 0.222 186 A C 2.078 179.621 177.584 -0.068 0.000 1.199 186 A CA 2.121 54.111 52.037 -0.078 0.000 0.657 186 A CB -0.581 18.371 19.000 -0.081 0.000 0.823 186 A HN 0.244 nan 8.150 nan 0.000 0.463 187 V N 0.001 119.876 119.914 -0.065 0.000 3.177 187 V HA 0.167 4.287 4.120 -0.000 0.000 0.342 187 V C -0.426 175.641 176.094 -0.045 0.000 1.379 187 V CA 0.127 62.395 62.300 -0.054 0.000 1.191 187 V CB -1.117 30.678 31.823 -0.046 0.000 1.167 187 V HN 0.561 nan 8.190 nan 0.000 0.471 188 E N -0.028 120.142 120.200 -0.050 0.000 2.291 188 E HA -0.161 4.189 4.350 -0.000 0.000 0.181 188 E C -0.519 176.060 176.600 -0.035 0.000 1.480 188 E CA 0.652 57.027 56.400 -0.042 0.000 0.674 188 E CB -1.279 28.400 29.700 -0.034 0.000 1.108 188 E HN 0.376 nan 8.360 nan 0.000 0.357 189 V N 1.052 120.942 119.914 -0.041 0.000 2.876 189 V HA 0.235 4.355 4.120 -0.000 0.000 0.312 189 V C 0.151 176.223 176.094 -0.037 0.000 1.085 189 V CA -0.948 61.335 62.300 -0.030 0.000 0.945 189 V CB 2.277 34.088 31.823 -0.021 0.000 1.017 189 V HN 0.219 nan 8.190 nan 0.000 0.428 190 D N 4.687 125.070 120.400 -0.029 0.000 2.339 190 D HA 0.244 4.884 4.640 -0.000 0.000 0.256 190 D C -1.657 174.629 176.300 -0.024 0.000 1.214 190 D CA -1.822 52.162 54.000 -0.028 0.000 0.877 190 D CB 1.899 42.682 40.800 -0.029 0.000 1.111 190 D HN 0.200 nan 8.370 nan 0.000 0.478 191 P HA -0.143 nan 4.420 nan 0.000 0.224 191 P C 1.062 178.396 177.300 0.057 0.000 1.142 191 P CA 0.908 64.060 63.100 0.086 0.000 0.778 191 P CB 0.063 31.909 31.700 0.243 0.000 0.764 192 S N -1.520 114.155 115.700 -0.041 0.000 2.507 192 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 192 S C 1.787 176.241 174.600 -0.242 0.000 0.988 192 S CA 0.536 58.636 58.200 -0.166 0.000 0.944 192 S CB -1.266 61.769 63.200 -0.275 0.000 0.762 192 S HN 0.100 nan 8.310 nan 0.000 0.526 193 L N 0.751 121.900 121.223 -0.123 0.000 2.012 193 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 193 L C 2.599 179.468 176.870 -0.002 0.000 1.073 193 L CA 1.514 56.312 54.840 -0.070 0.000 0.748 193 L CB -1.010 41.033 42.059 -0.027 0.000 0.891 193 L HN 0.380 nan 8.230 nan 0.000 0.431 194 L N -0.503 120.747 121.223 0.044 0.000 2.081 194 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 194 L C 2.635 179.553 176.870 0.078 0.000 1.080 194 L CA 1.171 56.086 54.840 0.125 0.000 0.754 194 L CB -0.357 41.824 42.059 0.204 0.000 0.893 194 L HN 0.307 nan 8.230 nan 0.000 0.433 195 L N -0.832 120.411 121.223 0.032 0.000 1.988 195 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 195 L C 1.921 178.895 176.870 0.174 0.000 1.071 195 L CA 1.295 56.177 54.840 0.069 0.000 0.744 195 L CB -0.485 41.618 42.059 0.073 0.000 0.893 195 L HN 0.361 nan 8.230 nan 0.000 0.433 196 H N -0.416 118.660 119.070 0.010 0.000 2.611 196 H HA -0.033 4.523 4.556 -0.000 0.000 0.283 196 H C 0.832 176.165 175.328 0.008 0.000 1.075 196 H CA 0.110 56.161 56.048 0.005 0.000 1.184 196 H CB -0.139 29.628 29.762 0.008 0.000 1.294 196 H HN 0.407 nan 8.280 nan 0.000 0.619 197 M N -2.200 117.473 119.600 0.121 0.000 2.821 197 M HA 0.245 4.725 4.480 -0.000 0.000 0.432 197 M C -0.550 175.787 176.300 0.061 0.000 1.291 197 M CA 0.449 55.799 55.300 0.083 0.000 0.838 197 M CB 0.564 33.214 32.600 0.083 0.000 1.505 197 M HN 0.048 nan 8.290 nan 0.000 0.523 198 L N -0.847 120.393 121.223 0.028 0.000 3.017 198 L HA 0.442 4.781 4.340 -0.000 0.000 0.265 198 L C 0.501 177.350 176.870 -0.035 0.000 1.128 198 L CA -0.148 54.668 54.840 -0.040 0.000 0.984 198 L CB 0.590 42.578 42.059 -0.119 0.000 1.464 198 L HN 0.368 nan 8.230 nan 0.000 0.556 199 E N 0.000 120.195 120.200 -0.008 0.000 2.725 199 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 199 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 199 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440