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 3l2w_1_B DATA FIRST_RESID 116 DATA SEQUENCE DRPQKPFDKF FIDYIGPLPP SQGYLYVLVV VDGMTGFTWL YPTKAPSTSA DATA SEQUENCE TVKSLNVLTS IAIPKVIHSD QGAAFTSSTF AEWAKERGIH LEFSTPYHPQ DATA SEQUENCE SSGKVERKNS DIKRLLTKLL VGRPTKWYDL LPVVQLALNN TYSPVLKYTP DATA SEQUENCE HQLLFGIDSN TPF 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 116 D HA 0.000 nan 4.640 nan 0.000 0.175 116 D C 0.000 176.299 176.300 -0.002 0.000 2.045 116 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 116 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 117 R N 0.817 121.315 120.500 -0.004 0.000 2.543 117 R HA 0.610 4.949 4.340 -0.001 0.000 0.277 117 R C -1.976 174.323 176.300 -0.001 0.000 1.074 117 R CA -0.851 55.247 56.100 -0.004 0.000 1.076 117 R CB -1.114 29.182 30.300 -0.007 0.000 0.993 117 R HN 0.427 nan 8.270 nan 0.000 0.459 118 P HA 0.101 nan 4.420 nan 0.000 0.268 118 P C -1.086 176.213 177.300 -0.001 0.000 1.205 118 P CA -0.301 62.799 63.100 0.001 0.000 0.771 118 P CB 0.672 32.371 31.700 -0.000 0.000 0.858 119 Q N 1.898 121.701 119.800 0.004 0.000 2.300 119 Q HA 0.248 4.587 4.340 -0.001 0.000 0.280 119 Q C 0.149 176.144 176.000 -0.009 0.000 1.033 119 Q CA 0.690 56.496 55.803 0.006 0.000 0.903 119 Q CB 0.353 29.103 28.738 0.020 0.000 1.195 119 Q HN 0.282 nan 8.270 nan 0.000 0.386 120 K N 2.718 123.108 120.400 -0.017 0.000 2.482 120 K HA 0.522 4.842 4.320 -0.001 0.000 0.257 120 K C -2.672 173.876 176.600 -0.087 0.000 0.969 120 K CA -2.302 53.953 56.287 -0.053 0.000 0.842 120 K CB 1.909 34.382 32.500 -0.044 0.000 1.359 120 K HN 0.402 nan 8.250 nan 0.000 0.441 121 P HA 0.043 nan 4.420 nan 0.000 0.268 121 P C -0.272 176.762 177.300 -0.443 0.000 1.205 121 P CA 0.391 63.250 63.100 -0.401 0.000 0.771 121 P CB 0.070 31.332 31.700 -0.731 0.000 0.858 122 F N -1.301 118.747 119.950 0.164 0.000 2.397 122 F HA -0.227 4.299 4.527 -0.001 0.000 0.438 122 F C 1.227 176.959 175.800 -0.114 0.000 0.555 122 F CA 0.493 58.484 58.000 -0.015 0.000 1.561 122 F CB -1.940 37.003 39.000 -0.095 0.000 2.188 122 F HN 0.233 nan 8.300 nan 0.000 0.267 123 D N 0.900 121.352 120.400 0.087 0.000 2.178 123 D HA -0.010 4.629 4.640 -0.001 0.000 0.202 123 D C 0.852 177.143 176.300 -0.015 0.000 0.974 123 D CA 1.679 55.690 54.000 0.019 0.000 0.841 123 D CB 0.122 40.933 40.800 0.017 0.000 0.953 123 D HN 0.387 nan 8.370 nan 0.000 0.478 124 K N -0.603 119.822 120.400 0.043 0.000 2.561 124 K HA 0.221 4.540 4.320 -0.001 0.000 0.254 124 K C -1.853 174.865 176.600 0.196 0.000 0.942 124 K CA -0.542 55.717 56.287 -0.048 0.000 0.818 124 K CB 1.277 33.642 32.500 -0.225 0.000 1.306 124 K HN -0.314 nan 8.250 nan 0.000 0.435 125 F N 4.050 123.876 119.950 -0.206 0.000 2.427 125 F HA 0.443 4.969 4.527 -0.002 0.000 0.348 125 F C -0.582 175.100 175.800 -0.196 0.000 1.125 125 F CA -1.123 56.833 58.000 -0.073 0.000 0.989 125 F CB 0.673 39.676 39.000 0.005 0.000 1.165 125 F HN 0.328 nan 8.300 nan 0.000 0.442 126 F N 5.209 125.261 119.950 0.169 0.000 2.420 126 F HA 0.493 5.019 4.527 -0.002 0.000 0.352 126 F C 0.545 176.363 175.800 0.030 0.000 1.108 126 F CA -0.689 57.359 58.000 0.081 0.000 1.162 126 F CB 0.757 39.766 39.000 0.014 0.000 1.118 126 F HN 0.296 nan 8.300 nan 0.000 0.510 127 I N 0.128 120.758 120.570 0.100 0.000 2.608 127 I HA 0.828 4.997 4.170 -0.001 0.000 0.295 127 I C -1.509 174.529 176.117 -0.132 0.000 1.049 127 I CA -0.569 60.688 61.300 -0.072 0.000 1.063 127 I CB 2.299 40.160 38.000 -0.232 0.000 1.248 127 I HN 0.397 nan 8.210 nan 0.000 0.424 128 D N 2.914 123.285 120.400 -0.049 0.000 2.622 128 D HA 0.451 5.090 4.640 -0.001 0.000 0.255 128 D C -1.962 174.373 176.300 0.058 0.000 1.246 128 D CA -0.323 53.740 54.000 0.105 0.000 0.795 128 D CB 1.933 42.820 40.800 0.145 0.000 1.369 128 D HN 0.557 nan 8.370 nan 0.000 0.425 129 Y N 0.487 120.947 120.300 0.265 0.000 2.361 129 Y HA 0.602 5.152 4.550 -0.001 0.000 0.332 129 Y C 0.041 176.032 175.900 0.152 0.000 1.101 129 Y CA -0.583 57.628 58.100 0.185 0.000 1.137 129 Y CB 1.438 39.948 38.460 0.083 0.000 1.207 129 Y HN 0.191 nan 8.280 nan 0.000 0.463 130 I N 2.655 123.439 120.570 0.357 0.000 2.433 130 I HA 0.735 4.904 4.170 -0.001 0.000 0.292 130 I C 0.154 176.430 176.117 0.266 0.000 1.001 130 I CA -0.105 61.325 61.300 0.218 0.000 1.119 130 I CB 1.687 39.733 38.000 0.076 0.000 1.289 130 I HN 0.794 nan 8.210 nan 0.000 0.438 131 G N 5.938 114.842 108.800 0.174 0.000 2.361 131 G HA2 0.111 4.070 3.960 -0.001 0.000 0.331 131 G HA3 0.111 4.070 3.960 -0.001 0.000 0.331 131 G C -3.280 171.673 174.900 0.089 0.000 1.324 131 G CA -1.063 44.044 45.100 0.012 0.000 0.984 131 G HN 0.364 nan 8.290 nan 0.000 0.586 132 P HA 0.639 nan 4.420 nan 0.000 0.275 132 P C -0.225 176.892 177.300 -0.305 0.000 1.228 132 P CA -0.406 62.337 63.100 -0.595 0.000 0.786 132 P CB 0.764 32.234 31.700 -0.383 0.000 0.927 133 L N 2.707 123.757 121.223 -0.289 0.000 2.303 133 L HA 0.558 4.897 4.340 -0.001 0.000 0.266 133 L C -2.173 174.723 176.870 0.045 0.000 1.011 133 L CA -2.692 52.065 54.840 -0.139 0.000 0.818 133 L CB 1.322 43.197 42.059 -0.308 0.000 1.326 133 L HN 0.228 nan 8.230 nan 0.000 0.435 134 P HA 0.082 nan 4.420 nan 0.000 0.264 134 P C -2.593 174.905 177.300 0.330 0.000 1.183 134 P CA -0.943 62.264 63.100 0.179 0.000 0.763 134 P CB -0.461 31.340 31.700 0.168 0.000 0.807 135 P HA 0.073 nan 4.420 nan 0.000 0.266 135 P C -0.130 177.191 177.300 0.036 0.000 1.215 135 P CA 0.487 63.669 63.100 0.136 0.000 0.763 135 P CB 0.333 32.066 31.700 0.055 0.000 0.806 136 S N 3.487 119.098 115.700 -0.148 0.000 2.530 136 S HA 0.155 4.625 4.470 -0.001 0.000 0.322 136 S C -0.046 174.366 174.600 -0.313 0.000 1.085 136 S CA -0.348 57.605 58.200 -0.412 0.000 1.096 136 S CB -0.079 62.468 63.200 -1.088 0.000 0.988 136 S HN 0.421 nan 8.310 nan 0.000 0.466 137 Q N 2.540 122.201 119.800 -0.231 0.000 2.457 137 Q HA -0.208 4.131 4.340 -0.001 0.000 0.283 137 Q C 0.854 176.837 176.000 -0.028 0.000 1.234 137 Q CA 1.068 56.742 55.803 -0.214 0.000 0.877 137 Q CB -2.296 26.095 28.738 -0.578 0.000 1.250 137 Q HN 1.713 nan 8.270 nan 0.000 0.481 138 G N -1.054 107.722 108.800 -0.039 0.000 2.179 138 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.257 138 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.257 138 G C -0.287 174.545 174.900 -0.114 0.000 1.010 138 G CA 0.765 45.825 45.100 -0.066 0.000 0.736 138 G HN 0.437 nan 8.290 nan 0.000 0.513 139 Y N -1.633 118.639 120.300 -0.046 0.000 2.409 139 Y HA 0.656 5.205 4.550 -0.001 0.000 0.339 139 Y C 1.329 177.376 175.900 0.245 0.000 1.033 139 Y CA -0.921 57.241 58.100 0.104 0.000 1.094 139 Y CB 1.695 40.226 38.460 0.119 0.000 1.210 139 Y HN -0.052 nan 8.280 nan 0.000 0.456 140 L N 1.390 122.871 121.223 0.431 0.000 2.902 140 L HA 0.284 4.623 4.340 -0.001 0.000 0.254 140 L C -1.069 175.768 176.870 -0.055 0.000 1.115 140 L CA -0.005 54.941 54.840 0.177 0.000 0.947 140 L CB 0.600 42.607 42.059 -0.086 0.000 1.369 140 L HN 0.532 nan 8.230 nan 0.000 0.538 141 Y N -1.011 119.521 120.300 0.386 0.000 2.545 141 Y HA 0.588 5.137 4.550 -0.002 0.000 0.348 141 Y C -0.393 175.738 175.900 0.385 0.000 1.002 141 Y CA -1.081 57.188 58.100 0.281 0.000 1.039 141 Y CB 2.130 40.697 38.460 0.178 0.000 1.271 141 Y HN -0.468 nan 8.280 nan 0.000 0.467 142 V N 3.532 123.715 119.914 0.449 0.000 2.448 142 V HA 0.332 4.451 4.120 -0.001 0.000 0.295 142 V C -0.842 175.464 176.094 0.354 0.000 1.025 142 V CA -0.766 61.746 62.300 0.353 0.000 0.859 142 V CB 1.639 33.532 31.823 0.117 0.000 0.988 142 V HN 0.538 nan 8.190 nan 0.000 0.431 143 L N 6.819 128.202 121.223 0.266 0.000 2.305 143 L HA 0.597 4.937 4.340 -0.001 0.000 0.281 143 L C -0.371 176.543 176.870 0.072 0.000 1.085 143 L CA 0.415 55.206 54.840 -0.082 0.000 0.813 143 L CB 1.446 43.416 42.059 -0.148 0.000 1.157 143 L HN 0.443 nan 8.230 nan 0.000 0.436 144 V N 6.159 126.079 119.914 0.010 0.000 2.378 144 V HA 0.450 4.569 4.120 -0.001 0.000 0.288 144 V C -0.500 175.648 176.094 0.089 0.000 1.016 144 V CA -0.638 61.703 62.300 0.068 0.000 0.840 144 V CB 1.695 33.542 31.823 0.040 0.000 0.994 144 V HN 0.532 nan 8.190 nan 0.000 0.431 145 V N 6.032 126.054 119.914 0.179 0.000 2.357 145 V HA 0.520 4.639 4.120 -0.001 0.000 0.284 145 V C -0.248 175.973 176.094 0.211 0.000 1.018 145 V CA -0.557 61.854 62.300 0.186 0.000 0.841 145 V CB 1.768 33.724 31.823 0.223 0.000 0.991 145 V HN 0.595 nan 8.190 nan 0.000 0.437 146 V N 3.286 123.285 119.914 0.142 0.000 2.448 146 V HA 0.363 4.482 4.120 -0.001 0.000 0.295 146 V C -0.235 175.947 176.094 0.147 0.000 1.025 146 V CA -0.743 61.629 62.300 0.121 0.000 0.859 146 V CB 1.989 33.862 31.823 0.084 0.000 0.988 146 V HN 0.951 nan 8.190 nan 0.000 0.431 147 D N 3.516 123.989 120.400 0.121 0.000 2.383 147 D HA 0.320 4.959 4.640 -0.001 0.000 0.252 147 D C 1.362 177.811 176.300 0.248 0.000 1.166 147 D CA 0.702 54.815 54.000 0.188 0.000 0.879 147 D CB 1.764 42.699 40.800 0.226 0.000 1.164 147 D HN 0.616 nan 8.370 nan 0.000 0.462 148 G N 3.610 112.620 108.800 0.350 0.000 2.432 148 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.219 148 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.219 148 G C 1.217 176.241 174.900 0.208 0.000 1.135 148 G CA 0.367 45.719 45.100 0.421 0.000 0.767 148 G HN 0.530 nan 8.290 nan 0.000 0.550 149 M N 1.350 121.028 119.600 0.130 0.000 2.276 149 M HA -0.013 4.467 4.480 -0.001 0.000 0.262 149 M C 2.710 179.021 176.300 0.019 0.000 1.098 149 M CA 2.138 57.470 55.300 0.052 0.000 1.167 149 M CB -0.720 31.884 32.600 0.007 0.000 1.337 149 M HN 0.334 nan 8.290 nan 0.000 0.446 150 T N -2.876 111.678 114.554 -0.001 0.000 3.035 150 T HA 0.217 4.566 4.350 -0.001 0.000 0.259 150 T C 1.441 176.143 174.700 0.003 0.000 1.078 150 T CA 1.150 63.237 62.100 -0.021 0.000 1.132 150 T CB -0.278 68.543 68.868 -0.078 0.000 0.900 150 T HN 0.658 nan 8.240 nan 0.000 0.480 151 G N 0.878 109.690 108.800 0.020 0.000 2.143 151 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.249 151 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.249 151 G C -0.136 174.716 174.900 -0.079 0.000 0.981 151 G CA -0.060 45.026 45.100 -0.022 0.000 0.665 151 G HN 0.628 nan 8.290 nan 0.000 0.528 152 F N 2.092 121.906 119.950 -0.225 0.000 2.471 152 F HA 0.535 5.061 4.527 -0.001 0.000 0.353 152 F C 0.819 176.311 175.800 -0.513 0.000 1.113 152 F CA 0.969 58.716 58.000 -0.422 0.000 1.262 152 F CB 1.042 39.701 39.000 -0.567 0.000 1.146 152 F HN 0.018 nan 8.300 nan 0.000 0.578 153 T N 5.640 119.648 114.554 -0.911 0.000 2.824 153 T HA 0.290 4.640 4.350 -0.001 0.000 0.282 153 T C -1.042 173.275 174.700 -0.638 0.000 0.993 153 T CA -0.451 61.326 62.100 -0.539 0.000 0.967 153 T CB 0.830 69.462 68.868 -0.394 0.000 0.960 153 T HN 0.432 nan 8.240 nan 0.000 0.441 154 W N 3.071 124.325 121.300 -0.076 0.000 2.666 154 W HA 0.629 5.288 4.660 -0.002 0.000 0.334 154 W C -0.974 175.449 176.519 -0.160 0.000 1.051 154 W CA -0.921 56.367 57.345 -0.095 0.000 1.224 154 W CB 1.423 30.940 29.460 0.095 0.000 1.405 154 W HN 0.288 nan 8.180 nan 0.000 0.513 155 L N 2.987 124.118 121.223 -0.153 0.000 2.356 155 L HA 0.452 4.791 4.340 -0.001 0.000 0.277 155 L C -1.446 175.212 176.870 -0.353 0.000 0.996 155 L CA -0.992 53.764 54.840 -0.140 0.000 0.822 155 L CB 1.534 43.528 42.059 -0.107 0.000 1.256 155 L HN 0.293 nan 8.230 nan 0.000 0.413 156 Y N 3.383 123.768 120.300 0.143 0.000 2.326 156 Y HA 0.367 4.916 4.550 -0.002 0.000 0.329 156 Y C -2.225 173.817 175.900 0.236 0.000 0.973 156 Y CA -2.416 55.780 58.100 0.161 0.000 1.162 156 Y CB 1.935 40.489 38.460 0.158 0.000 1.147 156 Y HN 0.348 nan 8.280 nan 0.000 0.456 157 P HA 0.150 nan 4.420 nan 0.000 0.276 157 P C -0.319 177.393 177.300 0.686 0.000 1.235 157 P CA -0.049 63.335 63.100 0.473 0.000 0.772 157 P CB 1.464 33.236 31.700 0.121 0.000 0.871 158 T N -0.634 114.371 114.554 0.752 0.000 2.901 158 T HA 0.427 4.776 4.350 -0.001 0.000 0.293 158 T C 0.654 175.639 174.700 0.475 0.000 1.084 158 T CA -0.828 61.630 62.100 0.598 0.000 1.008 158 T CB 1.863 71.013 68.868 0.470 0.000 1.170 158 T HN 0.190 nan 8.240 nan 0.000 0.509 159 K N 0.103 120.617 120.400 0.190 0.000 2.367 159 K HA 0.577 4.896 4.320 -0.001 0.000 0.194 159 K C 0.382 177.084 176.600 0.169 0.000 1.027 159 K CA 0.038 56.378 56.287 0.088 0.000 1.075 159 K CB 0.652 33.079 32.500 -0.121 0.000 0.845 159 K HN 0.777 nan 8.250 nan 0.000 0.529 160 A N 1.550 124.409 122.820 0.065 0.000 2.594 160 A HA 0.344 4.663 4.320 -0.001 0.000 0.296 160 A C -2.843 174.320 177.584 -0.701 0.000 1.061 160 A CA -1.166 50.717 52.037 -0.257 0.000 0.689 160 A CB 1.092 19.987 19.000 -0.176 0.000 1.280 160 A HN -0.156 nan 8.150 nan 0.000 0.406 161 P HA 0.189 nan 4.420 nan 0.000 0.220 161 P C -0.107 176.681 177.300 -0.853 0.000 1.806 161 P CA 0.298 62.452 63.100 -1.577 0.000 0.976 161 P CB -0.313 30.512 31.700 -1.459 0.000 1.952 162 S N -1.178 114.209 115.700 -0.520 0.000 2.664 162 S HA 0.402 4.871 4.470 -0.001 0.000 0.304 162 S C 1.281 175.775 174.600 -0.176 0.000 1.099 162 S CA -0.374 57.650 58.200 -0.294 0.000 1.003 162 S CB 0.786 63.868 63.200 -0.197 0.000 1.092 162 S HN 0.013 nan 8.310 nan 0.000 0.525 163 T N 1.863 116.335 114.554 -0.138 0.000 2.684 163 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 163 T C 2.140 176.831 174.700 -0.015 0.000 1.036 163 T CA 2.117 64.180 62.100 -0.061 0.000 1.148 163 T CB -0.767 68.106 68.868 0.008 0.000 0.863 163 T HN 0.775 nan 8.240 nan 0.000 0.436 164 S N 1.535 117.223 115.700 -0.020 0.000 2.359 164 S HA -0.185 4.284 4.470 -0.001 0.000 0.222 164 S C 2.434 177.036 174.600 0.003 0.000 1.038 164 S CA 1.769 59.965 58.200 -0.006 0.000 1.051 164 S CB -0.770 62.425 63.200 -0.008 0.000 0.944 164 S HN 0.522 nan 8.310 nan 0.000 0.433 165 A N 0.535 123.360 122.820 0.009 0.000 1.940 165 A HA -0.073 4.246 4.320 -0.001 0.000 0.219 165 A C 2.413 180.062 177.584 0.108 0.000 1.176 165 A CA 2.400 54.479 52.037 0.070 0.000 0.631 165 A CB -1.681 17.363 19.000 0.073 0.000 0.814 165 A HN 0.671 nan 8.150 nan 0.000 0.446 166 T N -0.450 114.165 114.554 0.101 0.000 2.674 166 T HA -0.128 4.221 4.350 -0.001 0.000 0.265 166 T C 1.891 176.528 174.700 -0.104 0.000 1.039 166 T CA 1.613 63.742 62.100 0.049 0.000 1.150 166 T CB -0.547 68.326 68.868 0.008 0.000 0.864 166 T HN 0.155 nan 8.240 nan 0.000 0.427 167 V N 1.889 121.713 119.914 -0.150 0.000 2.287 167 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 167 V C 3.059 179.048 176.094 -0.175 0.000 1.053 167 V CA 2.405 64.489 62.300 -0.359 0.000 1.027 167 V CB -1.189 30.455 31.823 -0.299 0.000 0.646 167 V HN 0.662 nan 8.190 nan 0.000 0.447 168 K N -0.446 119.921 120.400 -0.055 0.000 2.009 168 K HA -0.282 4.037 4.320 -0.001 0.000 0.210 168 K C 2.313 178.889 176.600 -0.041 0.000 1.049 168 K CA 2.256 58.545 56.287 0.003 0.000 0.929 168 K CB -1.393 31.136 32.500 0.048 0.000 0.714 168 K HN 0.499 nan 8.250 nan 0.000 0.440 169 S N 0.702 116.352 115.700 -0.083 0.000 2.353 169 S HA -0.067 4.402 4.470 -0.001 0.000 0.222 169 S C 2.039 176.361 174.600 -0.465 0.000 1.035 169 S CA 1.529 59.561 58.200 -0.279 0.000 1.025 169 S CB -0.317 62.755 63.200 -0.213 0.000 0.902 169 S HN 0.446 nan 8.310 nan 0.000 0.440 170 L N 1.580 122.623 121.223 -0.301 0.000 2.201 170 L HA -0.087 4.252 4.340 -0.001 0.000 0.212 170 L C 2.047 178.942 176.870 0.041 0.000 1.105 170 L CA 0.680 55.411 54.840 -0.181 0.000 0.775 170 L CB -0.732 41.213 42.059 -0.191 0.000 0.913 170 L HN 0.276 nan 8.230 nan 0.000 0.440 171 N N -0.042 118.708 118.700 0.084 0.000 2.149 171 N HA -0.157 4.582 4.740 -0.001 0.000 0.188 171 N C 1.887 177.427 175.510 0.050 0.000 1.019 171 N CA 1.038 54.181 53.050 0.155 0.000 0.857 171 N CB -0.385 38.194 38.487 0.153 0.000 0.997 171 N HN 0.091 nan 8.380 nan 0.000 0.426 172 V N 1.178 121.075 119.914 -0.028 0.000 2.237 172 V HA -0.188 3.931 4.120 -0.001 0.000 0.245 172 V C 2.361 178.457 176.094 0.003 0.000 1.046 172 V CA 1.211 63.514 62.300 0.006 0.000 1.007 172 V CB -0.558 31.289 31.823 0.040 0.000 0.638 172 V HN 0.207 nan 8.190 nan 0.000 0.445 173 L N 1.006 122.165 121.223 -0.105 0.000 2.079 173 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 173 L C 2.460 179.283 176.870 -0.077 0.000 1.081 173 L CA 2.758 57.538 54.840 -0.100 0.000 0.752 173 L CB -1.027 40.905 42.059 -0.211 0.000 0.896 173 L HN 0.613 nan 8.230 nan 0.000 0.433 174 T N -4.537 110.003 114.554 -0.025 0.000 3.215 174 T HA 0.050 4.399 4.350 -0.001 0.000 0.254 174 T C 1.479 176.139 174.700 -0.066 0.000 1.149 174 T CA 0.748 62.818 62.100 -0.050 0.000 1.042 174 T CB -0.486 68.376 68.868 -0.010 0.000 0.966 174 T HN 0.300 nan 8.240 nan 0.000 0.534 175 S N 0.560 116.242 115.700 -0.029 0.000 2.548 175 S HA 0.249 4.718 4.470 -0.001 0.000 0.215 175 S C 1.422 176.006 174.600 -0.026 0.000 0.976 175 S CA -0.171 58.016 58.200 -0.021 0.000 0.908 175 S CB -0.072 63.139 63.200 0.017 0.000 0.781 175 S HN 0.427 nan 8.310 nan 0.000 0.519 176 I N 0.984 121.532 120.570 -0.036 0.000 2.834 176 I HA 0.375 4.545 4.170 -0.001 0.000 0.239 176 I C 0.992 177.026 176.117 -0.138 0.000 1.073 176 I CA 0.437 61.723 61.300 -0.023 0.000 1.459 176 I CB -1.263 36.772 38.000 0.058 0.000 1.288 176 I HN 0.148 nan 8.210 nan 0.000 0.455 177 A N 1.001 123.682 122.820 -0.231 0.000 2.539 177 A HA 0.766 5.085 4.320 -0.001 0.000 0.296 177 A C -0.978 176.334 177.584 -0.452 0.000 1.073 177 A CA -0.399 51.337 52.037 -0.502 0.000 0.700 177 A CB 1.791 20.209 19.000 -0.970 0.000 1.296 177 A HN 0.151 nan 8.150 nan 0.000 0.405 178 I N 2.704 122.959 120.570 -0.525 0.000 2.404 178 I HA 0.413 4.582 4.170 -0.001 0.000 0.293 178 I C -2.115 173.663 176.117 -0.566 0.000 0.992 178 I CA -2.033 58.993 61.300 -0.456 0.000 1.149 178 I CB 2.220 40.014 38.000 -0.344 0.000 1.315 178 I HN 0.484 nan 8.210 nan 0.000 0.446 179 P HA 0.269 nan 4.420 nan 0.000 0.276 179 P C -0.228 176.853 177.300 -0.365 0.000 1.244 179 P CA -0.555 62.115 63.100 -0.717 0.000 0.801 179 P CB 1.465 32.481 31.700 -1.139 0.000 1.006 180 K N -0.291 119.970 120.400 -0.232 0.000 2.116 180 K HA 0.115 4.434 4.320 -0.001 0.000 0.203 180 K C 0.280 176.810 176.600 -0.116 0.000 1.052 180 K CA 0.935 57.135 56.287 -0.146 0.000 0.952 180 K CB 0.086 32.531 32.500 -0.093 0.000 0.729 180 K HN 0.243 nan 8.250 nan 0.000 0.446 181 V N 1.600 121.437 119.914 -0.128 0.000 2.760 181 V HA 0.341 4.460 4.120 -0.001 0.000 0.309 181 V C -0.774 175.252 176.094 -0.114 0.000 1.077 181 V CA -0.829 61.422 62.300 -0.081 0.000 0.910 181 V CB 2.229 34.022 31.823 -0.050 0.000 1.008 181 V HN 0.044 nan 8.190 nan 0.000 0.424 182 I N 3.351 123.868 120.570 -0.089 0.000 2.354 182 I HA 0.451 4.620 4.170 -0.001 0.000 0.292 182 I C -0.353 175.671 176.117 -0.155 0.000 0.989 182 I CA -0.381 60.874 61.300 -0.074 0.000 1.188 182 I CB 1.349 39.360 38.000 0.019 0.000 1.342 182 I HN 0.761 nan 8.210 nan 0.000 0.457 183 H N 5.441 124.322 119.070 -0.315 0.000 2.499 183 H HA 0.743 5.298 4.556 -0.001 0.000 0.340 183 H C -0.612 174.613 175.328 -0.172 0.000 1.148 183 H CA -0.273 55.617 56.048 -0.264 0.000 1.215 183 H CB 1.338 30.929 29.762 -0.285 0.000 1.529 183 H HN 0.653 nan 8.280 nan 0.000 0.510 184 S N 2.612 118.130 115.700 -0.303 0.000 2.587 184 S HA 0.225 4.695 4.470 -0.001 0.000 0.269 184 S C -1.315 173.303 174.600 0.031 0.000 1.154 184 S CA -0.967 57.155 58.200 -0.130 0.000 0.824 184 S CB 1.126 64.008 63.200 -0.530 0.000 1.118 184 S HN 0.813 nan 8.310 nan 0.000 0.462 185 D N 0.310 120.845 120.400 0.225 0.000 2.384 185 D HA 0.180 4.819 4.640 -0.001 0.000 0.244 185 D C 0.251 176.770 176.300 0.365 0.000 1.251 185 D CA -0.471 53.687 54.000 0.263 0.000 0.961 185 D CB 0.069 40.998 40.800 0.215 0.000 1.116 185 D HN 0.595 nan 8.370 nan 0.000 0.484 186 Q N -0.234 119.685 119.800 0.199 0.000 2.294 186 Q HA 0.200 4.539 4.340 -0.001 0.000 0.256 186 Q C 0.512 176.527 176.000 0.025 0.000 0.907 186 Q CA -0.274 55.589 55.803 0.100 0.000 0.954 186 Q CB 0.045 28.753 28.738 -0.050 0.000 1.102 186 Q HN 0.567 nan 8.270 nan 0.000 0.429 187 G N 0.143 108.992 108.800 0.082 0.000 2.484 187 G HA2 0.124 4.084 3.960 -0.001 0.000 0.235 187 G HA3 0.124 4.084 3.960 -0.001 0.000 0.235 187 G C 1.021 175.788 174.900 -0.221 0.000 1.282 187 G CA 0.238 45.259 45.100 -0.132 0.000 0.857 187 G HN 0.374 nan 8.290 nan 0.000 0.571 188 A N 2.295 124.977 122.820 -0.230 0.000 1.986 188 A HA 0.032 4.351 4.320 -0.001 0.000 0.220 188 A C 2.757 180.194 177.584 -0.246 0.000 1.171 188 A CA 2.531 54.450 52.037 -0.197 0.000 0.640 188 A CB -0.612 18.284 19.000 -0.173 0.000 0.811 188 A HN 1.431 nan 8.150 nan 0.000 0.451 189 A N -1.383 121.176 122.820 -0.435 0.000 2.019 189 A HA 0.086 4.405 4.320 -0.001 0.000 0.219 189 A C 1.740 179.053 177.584 -0.453 0.000 1.164 189 A CA 1.562 53.297 52.037 -0.504 0.000 0.644 189 A CB -0.561 18.026 19.000 -0.688 0.000 0.805 189 A HN 0.505 nan 8.150 nan 0.000 0.449 190 F N -0.058 119.793 119.950 -0.165 0.000 2.582 190 F HA 0.055 4.582 4.527 -0.001 0.000 0.290 190 F C 2.514 178.425 175.800 0.185 0.000 1.115 190 F CA 1.176 59.066 58.000 -0.184 0.000 1.445 190 F CB -1.071 37.908 39.000 -0.036 0.000 1.126 190 F HN 0.219 nan 8.300 nan 0.000 0.574 191 T N -1.866 112.786 114.554 0.164 0.000 3.085 191 T HA 0.001 4.350 4.350 -0.001 0.000 0.263 191 T C 1.129 175.852 174.700 0.039 0.000 1.127 191 T CA 0.407 62.485 62.100 -0.037 0.000 1.103 191 T CB -0.891 67.840 68.868 -0.228 0.000 0.921 191 T HN 0.188 nan 8.240 nan 0.000 0.510 192 S N 2.103 117.853 115.700 0.082 0.000 2.569 192 S HA 0.106 4.575 4.470 -0.001 0.000 0.274 192 S C 1.539 176.229 174.600 0.149 0.000 1.353 192 S CA -0.093 58.157 58.200 0.082 0.000 1.023 192 S CB 0.882 64.124 63.200 0.070 0.000 0.876 192 S HN 0.474 nan 8.310 nan 0.000 0.540 193 S N 1.594 117.353 115.700 0.098 0.000 2.436 193 S HA -0.063 4.406 4.470 -0.001 0.000 0.228 193 S C 1.678 176.352 174.600 0.122 0.000 1.014 193 S CA 0.833 59.092 58.200 0.099 0.000 0.950 193 S CB -1.190 62.044 63.200 0.056 0.000 0.784 193 S HN 0.822 nan 8.310 nan 0.000 0.504 194 T N 1.922 116.554 114.554 0.130 0.000 2.746 194 T HA 0.012 4.361 4.350 -0.001 0.000 0.267 194 T C 1.274 176.108 174.700 0.224 0.000 1.039 194 T CA 1.291 63.478 62.100 0.146 0.000 1.142 194 T CB -0.513 68.426 68.868 0.119 0.000 0.866 194 T HN 0.423 nan 8.240 nan 0.000 0.444 195 F N 2.197 122.215 119.950 0.113 0.000 2.113 195 F HA 0.091 4.617 4.527 -0.001 0.000 0.297 195 F C 2.498 178.444 175.800 0.243 0.000 1.103 195 F CA 0.697 58.791 58.000 0.158 0.000 1.248 195 F CB -0.812 38.275 39.000 0.144 0.000 0.999 195 F HN 0.139 nan 8.300 nan 0.000 0.475 196 A N 0.395 123.370 122.820 0.258 0.000 1.903 196 A HA -0.270 4.049 4.320 -0.001 0.000 0.219 196 A C 2.160 179.775 177.584 0.050 0.000 1.191 196 A CA 2.890 55.014 52.037 0.145 0.000 0.638 196 A CB -1.671 17.420 19.000 0.151 0.000 0.823 196 A HN 0.495 nan 8.150 nan 0.000 0.451 197 E N -1.753 118.490 120.200 0.072 0.000 2.031 197 E HA -0.275 4.074 4.350 -0.001 0.000 0.193 197 E C 1.850 178.459 176.600 0.015 0.000 0.994 197 E CA 1.531 57.953 56.400 0.035 0.000 0.800 197 E CB -1.390 28.341 29.700 0.051 0.000 0.752 197 E HN 0.871 nan 8.360 nan 0.000 0.447 198 W N 1.073 122.287 121.300 -0.144 0.000 2.290 198 W HA -0.253 4.407 4.660 -0.001 0.000 0.318 198 W C 2.591 178.947 176.519 -0.272 0.000 1.248 198 W CA 3.230 60.455 57.345 -0.201 0.000 1.263 198 W CB -0.234 29.077 29.460 -0.247 0.000 1.147 198 W HN 0.403 nan 8.180 nan 0.000 0.494 199 A N -0.239 122.497 122.820 -0.140 0.000 1.929 199 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 199 A C 2.024 179.425 177.584 -0.304 0.000 1.176 199 A CA 1.700 53.551 52.037 -0.308 0.000 0.628 199 A CB -0.856 18.027 19.000 -0.194 0.000 0.816 199 A HN 0.371 nan 8.150 nan 0.000 0.444 200 K N -0.195 120.089 120.400 -0.193 0.000 2.097 200 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 200 K C 1.891 178.373 176.600 -0.197 0.000 1.049 200 K CA 1.543 57.736 56.287 -0.157 0.000 0.933 200 K CB -0.137 32.309 32.500 -0.090 0.000 0.717 200 K HN 0.604 nan 8.250 nan 0.000 0.442 201 E N 0.133 120.188 120.200 -0.242 0.000 2.049 201 E HA -0.197 4.152 4.350 -0.001 0.000 0.198 201 E C 1.827 178.232 176.600 -0.326 0.000 1.007 201 E CA 1.546 57.787 56.400 -0.265 0.000 0.809 201 E CB 0.085 29.608 29.700 -0.295 0.000 0.749 201 E HN 0.190 nan 8.360 nan 0.000 0.450 202 R N -0.952 119.254 120.500 -0.490 0.000 2.313 202 R HA 0.074 4.413 4.340 -0.001 0.000 0.199 202 R C 0.736 176.829 176.300 -0.345 0.000 0.958 202 R CA 0.492 56.305 56.100 -0.479 0.000 1.047 202 R CB 0.442 30.300 30.300 -0.737 0.000 0.955 202 R HN 0.277 nan 8.270 nan 0.000 0.481 203 G N 1.515 110.148 108.800 -0.278 0.000 2.225 203 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.264 203 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.264 203 G C -0.047 174.744 174.900 -0.181 0.000 1.060 203 G CA -0.135 44.849 45.100 -0.192 0.000 0.833 203 G HN 0.253 nan 8.290 nan 0.000 0.498 204 I N 0.927 121.369 120.570 -0.214 0.000 2.336 204 I HA 0.287 4.456 4.170 -0.001 0.000 0.292 204 I C 0.860 176.921 176.117 -0.095 0.000 0.991 204 I CA -1.042 60.156 61.300 -0.171 0.000 1.227 204 I CB 1.157 39.025 38.000 -0.220 0.000 1.366 204 I HN 0.219 nan 8.210 nan 0.000 0.466 205 H N 7.260 126.253 119.070 -0.128 0.000 2.652 205 H HA 0.367 4.922 4.556 -0.001 0.000 0.349 205 H C -1.129 174.133 175.328 -0.111 0.000 1.099 205 H CA -0.166 55.824 56.048 -0.096 0.000 1.417 205 H CB 1.160 30.874 29.762 -0.079 0.000 1.457 205 H HN 0.444 nan 8.280 nan 0.000 0.568 206 L N 4.508 125.387 121.223 -0.572 0.000 2.282 206 L HA 0.286 4.625 4.340 -0.001 0.000 0.288 206 L C 0.189 176.736 176.870 -0.538 0.000 1.033 206 L CA -0.325 54.236 54.840 -0.465 0.000 0.807 206 L CB 1.560 43.435 42.059 -0.307 0.000 1.209 206 L HN 0.618 nan 8.230 nan 0.000 0.423 207 E N 3.171 123.059 120.200 -0.522 0.000 2.234 207 E HA 0.493 4.842 4.350 -0.001 0.000 0.266 207 E C -1.798 174.391 176.600 -0.686 0.000 0.877 207 E CA -0.607 55.594 56.400 -0.333 0.000 0.758 207 E CB 1.645 31.318 29.700 -0.046 0.000 1.170 207 E HN 0.283 nan 8.360 nan 0.000 0.415 208 F N 1.928 121.793 119.950 -0.141 0.000 2.507 208 F HA 0.249 4.775 4.527 -0.002 0.000 0.325 208 F C 0.428 176.134 175.800 -0.157 0.000 1.116 208 F CA -0.783 57.107 58.000 -0.182 0.000 0.930 208 F CB 2.031 40.999 39.000 -0.053 0.000 1.146 208 F HN 0.311 nan 8.300 nan 0.000 0.447 209 S N 0.490 116.170 115.700 -0.034 0.000 2.564 209 S HA 0.312 4.781 4.470 -0.001 0.000 0.278 209 S C 0.250 174.947 174.600 0.161 0.000 1.333 209 S CA -0.781 57.497 58.200 0.130 0.000 1.048 209 S CB 0.614 63.958 63.200 0.240 0.000 0.900 209 S HN 0.763 nan 8.310 nan 0.000 0.505 210 T N 0.436 115.092 114.554 0.169 0.000 2.906 210 T HA 0.272 4.621 4.350 -0.001 0.000 0.320 210 T C -2.723 172.072 174.700 0.159 0.000 1.088 210 T CA -1.171 61.023 62.100 0.158 0.000 1.120 210 T CB -0.687 68.276 68.868 0.159 0.000 1.000 210 T HN 0.478 nan 8.240 nan 0.000 0.550 211 P HA 0.180 nan 4.420 nan 0.000 0.268 211 P C -0.150 177.200 177.300 0.083 0.000 1.204 211 P CA -0.012 63.051 63.100 -0.061 0.000 0.768 211 P CB -0.144 31.480 31.700 -0.127 0.000 0.842 212 Y N -0.359 119.969 120.300 0.048 0.000 4.167 212 Y HA -0.281 4.268 4.550 -0.001 0.000 0.343 212 Y C 0.857 176.648 175.900 -0.182 0.000 1.160 212 Y CA 1.233 59.290 58.100 -0.072 0.000 1.963 212 Y CB -2.295 36.084 38.460 -0.135 0.000 0.922 212 Y HN 0.584 nan 8.280 nan 0.000 0.443 213 H N 1.454 120.635 119.070 0.185 0.000 2.482 213 H HA 0.309 4.864 4.556 -0.001 0.000 0.231 213 H C -2.500 172.903 175.328 0.126 0.000 1.612 213 H CA -1.461 54.669 56.048 0.138 0.000 1.279 213 H CB 0.376 30.213 29.762 0.125 0.000 1.562 213 H HN 0.126 nan 8.280 nan 0.000 0.553 214 P HA 0.088 nan 4.420 nan 0.000 0.262 214 P C -0.381 177.018 177.300 0.166 0.000 1.620 214 P CA -0.584 62.623 63.100 0.179 0.000 1.089 214 P CB 0.468 32.248 31.700 0.132 0.000 1.601 215 Q N 1.339 121.258 119.800 0.199 0.000 2.222 215 Q HA 0.728 5.067 4.340 -0.001 0.000 0.252 215 Q C -0.307 175.708 176.000 0.025 0.000 0.926 215 Q CA -0.517 55.354 55.803 0.114 0.000 0.899 215 Q CB 1.061 29.868 28.738 0.115 0.000 1.250 215 Q HN 0.257 nan 8.270 nan 0.000 0.441 216 S N 0.515 116.123 115.700 -0.153 0.000 2.911 216 S HA 0.626 5.095 4.470 -0.001 0.000 0.319 216 S C -0.630 173.752 174.600 -0.362 0.000 1.154 216 S CA -0.942 56.974 58.200 -0.474 0.000 0.857 216 S CB 0.957 63.716 63.200 -0.735 0.000 1.279 216 S HN 0.694 nan 8.310 nan 0.000 0.593 217 S N -0.064 115.316 115.700 -0.533 0.000 2.579 217 S HA 0.398 4.867 4.470 -0.001 0.000 0.275 217 S C 1.579 176.054 174.600 -0.209 0.000 1.345 217 S CA -0.020 58.027 58.200 -0.256 0.000 1.031 217 S CB 0.214 63.299 63.200 -0.192 0.000 0.892 217 S HN 0.856 nan 8.310 nan 0.000 0.529 218 G N 3.283 112.015 108.800 -0.112 0.000 2.514 218 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.217 218 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.217 218 G C 1.321 176.163 174.900 -0.097 0.000 1.198 218 G CA 1.215 46.264 45.100 -0.085 0.000 0.780 218 G HN 0.802 nan 8.290 nan 0.000 0.565 219 K N -0.113 120.235 120.400 -0.088 0.000 2.160 219 K HA -0.063 4.256 4.320 -0.001 0.000 0.206 219 K C 2.497 179.027 176.600 -0.117 0.000 1.047 219 K CA 1.316 57.554 56.287 -0.080 0.000 0.930 219 K CB -0.146 32.323 32.500 -0.051 0.000 0.720 219 K HN 0.272 nan 8.250 nan 0.000 0.450 220 V N 1.151 120.948 119.914 -0.194 0.000 2.407 220 V HA -0.149 3.970 4.120 -0.001 0.000 0.245 220 V C 1.851 177.817 176.094 -0.214 0.000 1.041 220 V CA 1.526 63.670 62.300 -0.260 0.000 1.040 220 V CB -0.268 31.211 31.823 -0.574 0.000 0.671 220 V HN 0.354 nan 8.190 nan 0.000 0.455 221 E N 0.574 120.653 120.200 -0.201 0.000 2.023 221 E HA -0.289 4.060 4.350 -0.001 0.000 0.196 221 E C 2.585 179.127 176.600 -0.096 0.000 1.003 221 E CA 1.997 58.318 56.400 -0.132 0.000 0.809 221 E CB -0.375 29.262 29.700 -0.104 0.000 0.755 221 E HN 0.604 nan 8.360 nan 0.000 0.449 222 R N 1.640 122.087 120.500 -0.088 0.000 2.103 222 R HA -0.238 4.101 4.340 -0.001 0.000 0.242 222 R C 2.002 178.257 176.300 -0.075 0.000 1.142 222 R CA 2.220 58.278 56.100 -0.069 0.000 0.960 222 R CB -1.056 29.209 30.300 -0.059 0.000 0.858 222 R HN 0.008 nan 8.270 nan 0.000 0.439 223 K N 0.583 120.929 120.400 -0.090 0.000 1.984 223 K HA -0.085 4.234 4.320 -0.001 0.000 0.209 223 K C 2.002 178.548 176.600 -0.091 0.000 1.046 223 K CA 1.994 58.224 56.287 -0.095 0.000 0.934 223 K CB -0.758 31.681 32.500 -0.103 0.000 0.717 223 K HN 0.499 nan 8.250 nan 0.000 0.438 224 N N -0.349 118.298 118.700 -0.089 0.000 2.417 224 N HA -0.142 4.597 4.740 -0.001 0.000 0.187 224 N C 1.407 176.883 175.510 -0.058 0.000 1.027 224 N CA 1.237 54.246 53.050 -0.068 0.000 0.891 224 N CB -0.171 38.277 38.487 -0.065 0.000 0.956 224 N HN 0.287 nan 8.380 nan 0.000 0.442 225 S N -0.318 115.345 115.700 -0.061 0.000 2.371 225 S HA -0.044 4.425 4.470 -0.001 0.000 0.221 225 S C 1.162 175.728 174.600 -0.056 0.000 1.036 225 S CA 0.745 58.914 58.200 -0.051 0.000 0.965 225 S CB -0.185 62.987 63.200 -0.047 0.000 0.845 225 S HN 0.313 nan 8.310 nan 0.000 0.475 226 D N 2.037 122.397 120.400 -0.067 0.000 2.104 226 D HA -0.115 4.524 4.640 -0.001 0.000 0.194 226 D C 1.928 178.179 176.300 -0.081 0.000 0.994 226 D CA 1.321 55.276 54.000 -0.074 0.000 0.830 226 D CB -0.617 40.129 40.800 -0.091 0.000 0.959 226 D HN 0.464 nan 8.370 nan 0.000 0.452 227 I N 1.360 121.876 120.570 -0.089 0.000 2.113 227 I HA -0.349 3.820 4.170 -0.001 0.000 0.242 227 I C 2.911 178.981 176.117 -0.080 0.000 1.064 227 I CA 2.240 63.485 61.300 -0.092 0.000 1.320 227 I CB -0.696 37.253 38.000 -0.084 0.000 1.028 227 I HN 0.079 nan 8.210 nan 0.000 0.406 228 K N 1.517 121.879 120.400 -0.065 0.000 2.009 228 K HA -0.231 4.088 4.320 -0.001 0.000 0.210 228 K C 2.156 178.721 176.600 -0.059 0.000 1.049 228 K CA 2.028 58.279 56.287 -0.058 0.000 0.929 228 K CB -1.290 31.185 32.500 -0.041 0.000 0.714 228 K HN 0.574 nan 8.250 nan 0.000 0.440 229 R N -0.182 120.287 120.500 -0.053 0.000 2.094 229 R HA -0.111 4.228 4.340 -0.001 0.000 0.239 229 R C 2.256 178.525 176.300 -0.051 0.000 1.137 229 R CA 1.962 58.035 56.100 -0.047 0.000 0.943 229 R CB -0.658 29.617 30.300 -0.041 0.000 0.850 229 R HN 0.282 nan 8.270 nan 0.000 0.433 230 L N 1.084 122.270 121.223 -0.062 0.000 2.131 230 L HA -0.030 4.309 4.340 -0.001 0.000 0.210 230 L C 2.151 178.984 176.870 -0.061 0.000 1.092 230 L CA 1.436 56.239 54.840 -0.062 0.000 0.759 230 L CB -0.459 41.551 42.059 -0.082 0.000 0.903 230 L HN 0.339 nan 8.230 nan 0.000 0.435 231 L N -1.437 119.738 121.223 -0.080 0.000 1.988 231 L HA -0.221 4.118 4.340 -0.001 0.000 0.207 231 L C 2.321 179.137 176.870 -0.089 0.000 1.071 231 L CA 1.913 56.690 54.840 -0.104 0.000 0.744 231 L CB -1.132 40.834 42.059 -0.156 0.000 0.893 231 L HN 0.262 nan 8.230 nan 0.000 0.433 232 T N -0.221 114.286 114.554 -0.078 0.000 2.665 232 T HA -0.257 4.092 4.350 -0.001 0.000 0.268 232 T C 2.253 176.933 174.700 -0.033 0.000 1.035 232 T CA 2.065 64.131 62.100 -0.057 0.000 1.151 232 T CB -0.605 68.236 68.868 -0.046 0.000 0.862 232 T HN 0.439 nan 8.240 nan 0.000 0.438 233 K N 1.434 121.817 120.400 -0.028 0.000 2.001 233 K HA 0.024 4.343 4.320 -0.001 0.000 0.214 233 K C 1.890 178.490 176.600 -0.000 0.000 1.050 233 K CA 1.674 57.953 56.287 -0.013 0.000 0.934 233 K CB -1.418 31.073 32.500 -0.014 0.000 0.718 233 K HN 0.519 nan 8.250 nan 0.000 0.443 234 L N 0.273 121.498 121.223 0.003 0.000 2.978 234 L HA 0.350 4.690 4.340 -0.001 0.000 0.239 234 L C 1.594 178.491 176.870 0.045 0.000 1.293 234 L CA -0.117 54.739 54.840 0.027 0.000 1.085 234 L CB 0.330 42.410 42.059 0.034 0.000 1.432 234 L HN 0.384 nan 8.230 nan 0.000 0.512 235 L N -0.779 120.459 121.223 0.024 0.000 2.600 235 L HA 0.228 4.567 4.340 -0.001 0.000 0.213 235 L C 0.830 177.727 176.870 0.045 0.000 1.045 235 L CA 0.021 54.883 54.840 0.036 0.000 0.863 235 L CB 0.978 43.010 42.059 -0.044 0.000 1.189 235 L HN 0.094 nan 8.230 nan 0.000 0.484 236 V N -0.284 119.643 119.914 0.022 0.000 2.637 236 V HA 0.512 4.632 4.120 -0.001 0.000 0.296 236 V C 1.342 177.456 176.094 0.033 0.000 1.046 236 V CA 0.144 62.459 62.300 0.024 0.000 1.066 236 V CB -0.001 31.828 31.823 0.011 0.000 0.968 236 V HN 0.607 nan 8.190 nan 0.000 0.483 237 G N 3.931 112.752 108.800 0.035 0.000 2.257 237 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.267 237 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.267 237 G C 0.697 175.624 174.900 0.045 0.000 0.984 237 G CA 0.627 45.748 45.100 0.035 0.000 0.626 237 G HN 0.865 nan 8.290 nan 0.000 0.540 238 R N -0.093 120.444 120.500 0.062 0.000 2.727 238 R HA 0.196 4.536 4.340 -0.001 0.000 0.410 238 R C -1.774 174.601 176.300 0.125 0.000 1.101 238 R CA -0.536 55.612 56.100 0.081 0.000 1.045 238 R CB 1.047 31.397 30.300 0.084 0.000 1.380 238 R HN 0.318 nan 8.270 nan 0.000 0.587 239 P HA -0.100 nan 4.420 nan 0.000 0.214 239 P C 1.294 178.750 177.300 0.260 0.000 1.162 239 P CA 1.565 64.770 63.100 0.175 0.000 0.874 239 P CB 0.014 31.782 31.700 0.113 0.000 0.784 240 T N -4.743 109.896 114.554 0.141 0.000 3.272 240 T HA 0.329 4.678 4.350 -0.001 0.000 0.250 240 T C 1.154 175.841 174.700 -0.021 0.000 1.082 240 T CA 0.440 62.582 62.100 0.070 0.000 0.968 240 T CB -0.966 67.922 68.868 0.032 0.000 1.015 240 T HN 0.104 nan 8.240 nan 0.000 0.563 241 K N 0.958 121.381 120.400 0.038 0.000 2.402 241 K HA 0.315 4.635 4.320 -0.001 0.000 0.204 241 K C 1.489 178.113 176.600 0.041 0.000 1.056 241 K CA -0.101 56.192 56.287 0.010 0.000 1.069 241 K CB -1.113 31.415 32.500 0.047 0.000 0.888 241 K HN 0.803 nan 8.250 nan 0.000 0.546 242 W N -1.065 120.278 121.300 0.072 0.000 2.525 242 W HA -0.109 4.551 4.660 -0.001 0.000 0.259 242 W C 1.384 177.937 176.519 0.058 0.000 1.253 242 W CA 0.615 57.991 57.345 0.052 0.000 1.262 242 W CB -0.429 29.053 29.460 0.037 0.000 1.122 242 W HN 0.373 nan 8.180 nan 0.000 0.607 243 Y N 2.873 122.851 120.300 -0.538 0.000 2.224 243 Y HA -0.232 4.318 4.550 0.000 0.000 0.289 243 Y C 2.082 177.877 175.900 -0.174 0.000 1.146 243 Y CA 2.443 60.245 58.100 -0.496 0.000 1.182 243 Y CB -0.544 37.516 38.460 -0.668 0.000 0.983 243 Y HN -0.197 nan 8.280 nan 0.000 0.524 244 D N 0.059 120.486 120.400 0.045 0.000 2.224 244 D HA -0.074 4.566 4.640 -0.001 0.000 0.205 244 D C 1.820 178.113 176.300 -0.012 0.000 0.965 244 D CA 1.101 55.119 54.000 0.031 0.000 0.852 244 D CB 0.031 40.872 40.800 0.068 0.000 0.947 244 D HN 0.441 nan 8.370 nan 0.000 0.494 245 L N 0.340 121.579 121.223 0.028 0.000 2.558 245 L HA 0.101 4.440 4.340 -0.001 0.000 0.225 245 L C 2.328 179.207 176.870 0.014 0.000 1.128 245 L CA -0.061 54.803 54.840 0.039 0.000 0.868 245 L CB 0.001 42.109 42.059 0.082 0.000 1.006 245 L HN -0.039 nan 8.230 nan 0.000 0.454 246 L N 0.694 121.909 121.223 -0.014 0.000 1.990 246 L HA -0.196 4.144 4.340 -0.001 0.000 0.213 246 L C -0.015 176.804 176.870 -0.085 0.000 1.072 246 L CA 1.902 56.715 54.840 -0.046 0.000 0.755 246 L CB -1.769 40.228 42.059 -0.103 0.000 0.889 246 L HN 0.230 nan 8.230 nan 0.000 0.432 247 P HA -0.182 nan 4.420 nan 0.000 0.216 247 P C 1.868 179.141 177.300 -0.044 0.000 1.154 247 P CA 1.466 64.524 63.100 -0.071 0.000 0.865 247 P CB -0.025 31.645 31.700 -0.050 0.000 0.789 248 V N -0.896 119.007 119.914 -0.018 0.000 2.358 248 V HA -0.173 3.946 4.120 -0.001 0.000 0.246 248 V C 2.516 178.597 176.094 -0.023 0.000 1.047 248 V CA 1.556 63.866 62.300 0.016 0.000 1.035 248 V CB -1.308 30.543 31.823 0.046 0.000 0.658 248 V HN -0.041 nan 8.190 nan 0.000 0.452 249 V N -0.082 119.803 119.914 -0.048 0.000 2.287 249 V HA -0.379 3.740 4.120 -0.001 0.000 0.248 249 V C 2.476 178.469 176.094 -0.170 0.000 1.053 249 V CA 2.588 64.830 62.300 -0.096 0.000 1.027 249 V CB -0.636 31.145 31.823 -0.071 0.000 0.646 249 V HN 0.623 nan 8.190 nan 0.000 0.447 250 Q N -0.405 119.294 119.800 -0.168 0.000 1.993 250 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 250 Q C 2.283 178.109 176.000 -0.290 0.000 0.984 250 Q CA 2.085 57.741 55.803 -0.246 0.000 0.837 250 Q CB -0.271 28.335 28.738 -0.220 0.000 0.902 250 Q HN 0.587 nan 8.270 nan 0.000 0.423 251 L N 0.280 121.391 121.223 -0.187 0.000 2.051 251 L HA -0.282 4.057 4.340 -0.001 0.000 0.214 251 L C 2.557 179.262 176.870 -0.275 0.000 1.076 251 L CA 1.248 56.004 54.840 -0.140 0.000 0.758 251 L CB -0.673 41.393 42.059 0.011 0.000 0.890 251 L HN 0.396 nan 8.230 nan 0.000 0.433 252 A N 0.098 122.683 122.820 -0.392 0.000 1.865 252 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 252 A C 2.210 179.369 177.584 -0.709 0.000 1.191 252 A CA 1.714 53.214 52.037 -0.896 0.000 0.623 252 A CB -0.809 17.817 19.000 -0.624 0.000 0.826 252 A HN 0.369 nan 8.150 nan 0.000 0.444 253 L N -0.260 120.687 121.223 -0.459 0.000 2.012 253 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 253 L C 2.082 178.720 176.870 -0.387 0.000 1.073 253 L CA 1.414 56.026 54.840 -0.380 0.000 0.748 253 L CB -0.735 41.123 42.059 -0.336 0.000 0.891 253 L HN 0.359 nan 8.230 nan 0.000 0.431 254 N N -0.051 118.373 118.700 -0.460 0.000 2.453 254 N HA -0.115 4.624 4.740 -0.001 0.000 0.183 254 N C 0.947 176.332 175.510 -0.208 0.000 1.041 254 N CA 0.814 53.580 53.050 -0.474 0.000 0.900 254 N CB -0.235 37.765 38.487 -0.811 0.000 0.961 254 N HN 0.399 nan 8.380 nan 0.000 0.443 255 N N 0.114 118.679 118.700 -0.225 0.000 2.234 255 N HA 0.063 4.802 4.740 -0.001 0.000 0.227 255 N C -0.565 174.883 175.510 -0.102 0.000 1.151 255 N CA 0.130 53.111 53.050 -0.115 0.000 0.865 255 N CB 0.829 39.317 38.487 0.001 0.000 1.066 255 N HN 0.024 nan 8.380 nan 0.000 0.515 256 T N 0.529 114.981 114.554 -0.170 0.000 2.845 256 T HA 0.242 4.591 4.350 -0.001 0.000 0.288 256 T C 0.078 174.765 174.700 -0.021 0.000 0.980 256 T CA -0.209 61.853 62.100 -0.063 0.000 1.071 256 T CB 0.770 69.562 68.868 -0.127 0.000 0.941 256 T HN 0.028 nan 8.240 nan 0.000 0.487 257 Y N 2.239 122.532 120.300 -0.010 0.000 2.674 257 Y HA 0.167 4.716 4.550 -0.001 0.000 0.354 257 Y C 1.384 177.272 175.900 -0.020 0.000 1.089 257 Y CA -0.062 58.039 58.100 0.001 0.000 1.444 257 Y CB 0.252 38.715 38.460 0.004 0.000 1.187 257 Y HN 0.573 nan 8.280 nan 0.000 0.523 258 S N 5.760 121.489 115.700 0.049 0.000 2.516 258 S HA 0.055 4.524 4.470 -0.001 0.000 0.282 258 S C -1.353 173.278 174.600 0.051 0.000 1.286 258 S CA -1.343 56.873 58.200 0.028 0.000 1.066 258 S CB 0.685 63.882 63.200 -0.005 0.000 0.884 258 S HN 0.448 nan 8.310 nan 0.000 0.491 259 P HA -0.071 nan 4.420 nan 0.000 0.218 259 P C -0.079 177.224 177.300 0.005 0.000 1.146 259 P CA 0.810 63.925 63.100 0.024 0.000 0.813 259 P CB -0.142 31.562 31.700 0.006 0.000 0.778 260 V N -3.437 116.477 119.914 0.001 0.000 2.459 260 V HA 0.380 4.499 4.120 -0.001 0.000 0.295 260 V C 0.214 176.313 176.094 0.008 0.000 1.029 260 V CA -0.720 61.577 62.300 -0.006 0.000 0.874 260 V CB 1.624 33.444 31.823 -0.005 0.000 0.985 260 V HN -0.247 nan 8.190 nan 0.000 0.438 261 L N 3.955 125.187 121.223 0.015 0.000 3.034 261 L HA 0.478 4.817 4.340 -0.001 0.000 0.245 261 L C 0.829 177.575 176.870 -0.207 0.000 1.295 261 L CA -0.292 54.529 54.840 -0.033 0.000 1.068 261 L CB -0.249 41.845 42.059 0.059 0.000 1.426 261 L HN 0.731 nan 8.230 nan 0.000 0.531 262 K N 0.179 120.506 120.400 -0.122 0.000 3.148 262 K HA -0.219 4.100 4.320 -0.001 0.000 0.267 262 K C -1.270 175.149 176.600 -0.302 0.000 0.996 262 K CA 0.937 57.168 56.287 -0.095 0.000 0.737 262 K CB -1.416 31.009 32.500 -0.124 0.000 1.308 262 K HN 0.229 nan 8.250 nan 0.000 0.470 263 Y N -1.080 119.208 120.300 -0.019 0.000 2.553 263 Y HA 0.304 4.853 4.550 -0.001 0.000 0.347 263 Y C 0.847 176.549 175.900 -0.330 0.000 1.019 263 Y CA -1.142 56.849 58.100 -0.182 0.000 1.032 263 Y CB 1.485 39.899 38.460 -0.077 0.000 1.284 263 Y HN 0.083 nan 8.280 nan 0.000 0.466 264 T N -0.828 113.586 114.554 -0.233 0.000 2.909 264 T HA 0.255 4.604 4.350 -0.001 0.000 0.289 264 T C -2.187 172.500 174.700 -0.021 0.000 1.005 264 T CA -1.955 60.017 62.100 -0.213 0.000 1.084 264 T CB 1.583 70.312 68.868 -0.232 0.000 0.975 264 T HN 0.273 nan 8.240 nan 0.000 0.509 265 P HA -0.254 nan 4.420 nan 0.000 0.218 265 P C 1.453 178.881 177.300 0.212 0.000 1.154 265 P CA 1.341 64.477 63.100 0.061 0.000 0.872 265 P CB -0.185 31.494 31.700 -0.035 0.000 0.790 266 H N 0.024 119.206 119.070 0.187 0.000 2.352 266 H HA -0.147 4.408 4.556 -0.002 0.000 0.299 266 H C 1.820 177.273 175.328 0.208 0.000 1.097 266 H CA 1.862 58.127 56.048 0.362 0.000 1.311 266 H CB -0.222 29.731 29.762 0.318 0.000 1.377 266 H HN 0.190 nan 8.280 nan 0.000 0.504 267 Q N -0.122 119.808 119.800 0.217 0.000 2.123 267 Q HA -0.028 4.311 4.340 -0.001 0.000 0.199 267 Q C 2.795 178.718 176.000 -0.129 0.000 0.966 267 Q CA 0.887 56.728 55.803 0.064 0.000 0.845 267 Q CB 0.260 28.997 28.738 -0.002 0.000 0.907 267 Q HN 0.443 nan 8.270 nan 0.000 0.439 268 L N -0.139 120.999 121.223 -0.141 0.000 2.156 268 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 268 L C 2.154 178.862 176.870 -0.269 0.000 1.095 268 L CA 0.349 55.071 54.840 -0.197 0.000 0.770 268 L CB -0.201 41.788 42.059 -0.116 0.000 0.914 268 L HN 0.272 nan 8.230 nan 0.000 0.439 269 L N -0.945 120.045 121.223 -0.388 0.000 2.095 269 L HA -0.050 4.289 4.340 -0.001 0.000 0.204 269 L C 1.866 178.312 176.870 -0.708 0.000 1.080 269 L CA 1.882 56.299 54.840 -0.705 0.000 0.759 269 L CB -0.298 41.053 42.059 -1.179 0.000 0.914 269 L HN 0.041 nan 8.230 nan 0.000 0.439 270 F N -0.447 119.338 119.950 -0.275 0.000 2.717 270 F HA 0.392 4.918 4.527 -0.002 0.000 0.295 270 F C 1.640 177.351 175.800 -0.149 0.000 1.117 270 F CA 0.291 58.151 58.000 -0.233 0.000 1.361 270 F CB -0.193 38.594 39.000 -0.355 0.000 1.112 270 F HN 0.126 nan 8.300 nan 0.000 0.594 271 G N 2.227 111.017 108.800 -0.017 0.000 2.298 271 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.287 271 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.287 271 G C -0.553 174.353 174.900 0.010 0.000 1.075 271 G CA 0.290 45.362 45.100 -0.046 0.000 0.960 271 G HN 0.241 nan 8.290 nan 0.000 0.502 272 I N -1.286 119.322 120.570 0.063 0.000 2.836 272 I HA 0.364 4.533 4.170 -0.001 0.000 0.298 272 I C -0.594 175.641 176.117 0.196 0.000 1.600 272 I CA -1.627 59.736 61.300 0.105 0.000 0.972 272 I CB 1.599 39.656 38.000 0.094 0.000 1.385 272 I HN 0.040 nan 8.210 nan 0.000 0.520 273 D N 1.831 122.323 120.400 0.154 0.000 2.349 273 D HA 0.415 5.054 4.640 -0.001 0.000 0.239 273 D C -0.305 176.070 176.300 0.125 0.000 1.315 273 D CA 0.286 54.372 54.000 0.142 0.000 0.937 273 D CB 0.445 41.301 40.800 0.093 0.000 1.133 273 D HN 0.452 nan 8.370 nan 0.000 0.489 274 S N -0.132 115.526 115.700 -0.070 0.000 2.664 274 S HA 0.335 4.805 4.470 -0.001 0.000 0.304 274 S C 0.679 175.220 174.600 -0.098 0.000 1.099 274 S CA -0.857 57.178 58.200 -0.275 0.000 1.003 274 S CB 1.055 63.939 63.200 -0.528 0.000 1.092 274 S HN 0.327 nan 8.310 nan 0.000 0.525 275 N N 1.340 119.989 118.700 -0.086 0.000 2.280 275 N HA 0.061 4.800 4.740 -0.001 0.000 0.192 275 N C -0.049 175.434 175.510 -0.045 0.000 1.109 275 N CA 0.250 53.275 53.050 -0.042 0.000 0.855 275 N CB 0.417 38.890 38.487 -0.024 0.000 0.974 275 N HN 0.754 nan 8.380 nan 0.000 0.482 276 T N -0.798 113.724 114.554 -0.054 0.000 2.963 276 T HA 0.510 4.859 4.350 -0.001 0.000 0.328 276 T C -3.149 171.560 174.700 0.015 0.000 1.048 276 T CA -1.822 60.258 62.100 -0.033 0.000 1.033 276 T CB 2.648 71.526 68.868 0.016 0.000 1.010 276 T HN -0.195 nan 8.240 nan 0.000 0.469 277 P HA 0.703 nan 4.420 nan 0.000 0.283 277 P C -1.020 176.331 177.300 0.085 0.000 1.271 277 P CA -0.798 62.363 63.100 0.102 0.000 0.841 277 P CB 0.884 32.629 31.700 0.075 0.000 1.122 278 F N 0.000 119.983 119.950 0.055 0.000 2.286 278 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 278 F CA 0.000 58.026 58.000 0.043 0.000 1.383 278 F CB 0.000 39.020 39.000 0.034 0.000 1.145 278 F HN 0.000 nan 8.300 nan 0.000 0.574