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 3l2q_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 0.000 176.302 176.300 0.004 0.000 2.045 116 D CA 0.000 54.002 54.000 0.002 0.000 0.868 116 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 117 R N 1.787 122.288 120.500 0.002 0.000 2.549 117 R HA 0.689 5.028 4.340 -0.002 0.000 0.267 117 R C -2.122 174.182 176.300 0.006 0.000 1.045 117 R CA -0.802 55.299 56.100 0.003 0.000 1.115 117 R CB -1.539 28.761 30.300 -0.000 0.000 1.121 117 R HN 0.124 nan 8.270 nan 0.000 0.543 118 P HA 0.061 nan 4.420 nan 0.000 0.266 118 P C -1.029 176.276 177.300 0.008 0.000 1.195 118 P CA -0.172 62.933 63.100 0.009 0.000 0.768 118 P CB 0.470 32.175 31.700 0.007 0.000 0.838 119 Q N 1.926 121.734 119.800 0.014 0.000 2.315 119 Q HA 0.178 4.517 4.340 -0.002 0.000 0.289 119 Q C 0.273 176.275 176.000 0.004 0.000 1.044 119 Q CA 0.783 56.597 55.803 0.019 0.000 0.920 119 Q CB 0.231 28.988 28.738 0.031 0.000 1.214 119 Q HN 0.260 nan 8.270 nan 0.000 0.392 120 K N 2.410 122.809 120.400 -0.001 0.000 2.482 120 K HA 0.536 4.855 4.320 -0.002 0.000 0.257 120 K C -2.689 173.871 176.600 -0.068 0.000 0.969 120 K CA -2.334 53.931 56.287 -0.036 0.000 0.842 120 K CB 1.460 33.943 32.500 -0.027 0.000 1.359 120 K HN 0.280 nan 8.250 nan 0.000 0.441 121 P HA 0.132 nan 4.420 nan 0.000 0.268 121 P C -0.458 176.621 177.300 -0.368 0.000 1.204 121 P CA 0.328 63.180 63.100 -0.414 0.000 0.768 121 P CB -0.012 31.213 31.700 -0.791 0.000 0.842 122 F N -0.784 119.247 119.950 0.135 0.000 2.544 122 F HA -0.265 4.261 4.527 -0.002 0.000 0.389 122 F C 1.204 176.921 175.800 -0.138 0.000 0.588 122 F CA 0.149 58.110 58.000 -0.065 0.000 1.461 122 F CB -1.691 37.242 39.000 -0.113 0.000 1.995 122 F HN 0.277 nan 8.300 nan 0.000 0.282 123 D N 0.779 121.232 120.400 0.088 0.000 2.117 123 D HA -0.004 4.635 4.640 -0.002 0.000 0.198 123 D C 0.922 177.222 176.300 0.000 0.000 0.982 123 D CA 1.638 55.657 54.000 0.031 0.000 0.828 123 D CB 0.135 40.957 40.800 0.037 0.000 0.967 123 D HN 0.382 nan 8.370 nan 0.000 0.464 124 K N -0.705 119.736 120.400 0.068 0.000 2.543 124 K HA 0.260 4.579 4.320 -0.002 0.000 0.255 124 K C -1.829 174.937 176.600 0.276 0.000 0.934 124 K CA -0.548 55.745 56.287 0.010 0.000 0.810 124 K CB 1.449 33.884 32.500 -0.109 0.000 1.315 124 K HN -0.307 nan 8.250 nan 0.000 0.433 125 F N 3.780 123.637 119.950 -0.155 0.000 2.460 125 F HA 0.448 4.974 4.527 -0.002 0.000 0.341 125 F C -0.727 174.975 175.800 -0.164 0.000 1.130 125 F CA -1.156 56.829 58.000 -0.026 0.000 0.962 125 F CB 0.821 39.843 39.000 0.038 0.000 1.171 125 F HN 0.340 nan 8.300 nan 0.000 0.436 126 F N 5.240 125.299 119.950 0.183 0.000 2.411 126 F HA 0.503 5.029 4.527 -0.002 0.000 0.355 126 F C 0.528 176.343 175.800 0.025 0.000 1.117 126 F CA -0.730 57.326 58.000 0.095 0.000 1.139 126 F CB 0.804 39.825 39.000 0.035 0.000 1.120 126 F HN 0.283 nan 8.300 nan 0.000 0.493 127 I N 0.095 120.710 120.570 0.075 0.000 2.530 127 I HA 0.820 4.989 4.170 -0.002 0.000 0.297 127 I C -1.389 174.635 176.117 -0.154 0.000 1.011 127 I CA -0.604 60.641 61.300 -0.092 0.000 1.107 127 I CB 2.221 40.075 38.000 -0.243 0.000 1.285 127 I HN 0.353 nan 8.210 nan 0.000 0.436 128 D N 2.964 123.310 120.400 -0.090 0.000 2.623 128 D HA 0.425 5.064 4.640 -0.002 0.000 0.241 128 D C -1.970 174.341 176.300 0.019 0.000 1.241 128 D CA -0.349 53.674 54.000 0.038 0.000 0.788 128 D CB 1.975 42.830 40.800 0.092 0.000 1.413 128 D HN 0.565 nan 8.370 nan 0.000 0.429 129 Y N 0.986 121.431 120.300 0.243 0.000 2.330 129 Y HA 0.543 5.093 4.550 -0.001 0.000 0.336 129 Y C 0.184 176.180 175.900 0.159 0.000 1.036 129 Y CA -0.633 57.584 58.100 0.195 0.000 1.125 129 Y CB 1.383 39.926 38.460 0.139 0.000 1.194 129 Y HN 0.202 nan 8.280 nan 0.000 0.469 130 I N 3.417 124.194 120.570 0.344 0.000 2.354 130 I HA 0.685 4.854 4.170 -0.002 0.000 0.292 130 I C 0.296 176.514 176.117 0.169 0.000 0.989 130 I CA 0.074 61.479 61.300 0.175 0.000 1.188 130 I CB 1.199 39.215 38.000 0.028 0.000 1.342 130 I HN 0.811 nan 8.210 nan 0.000 0.457 131 G N 6.499 115.346 108.800 0.077 0.000 2.359 131 G HA2 0.203 4.161 3.960 -0.002 0.000 0.293 131 G HA3 0.203 4.161 3.960 -0.002 0.000 0.293 131 G C -3.259 171.591 174.900 -0.083 0.000 1.300 131 G CA -0.890 44.094 45.100 -0.193 0.000 0.888 131 G HN 0.358 nan 8.290 nan 0.000 0.541 132 P HA 0.674 nan 4.420 nan 0.000 0.281 132 P C -0.374 176.697 177.300 -0.382 0.000 1.249 132 P CA -0.505 62.175 63.100 -0.700 0.000 0.810 132 P CB 0.977 32.427 31.700 -0.417 0.000 1.008 133 L N 2.465 123.465 121.223 -0.370 0.000 2.322 133 L HA 0.514 4.853 4.340 -0.002 0.000 0.269 133 L C -2.154 174.721 176.870 0.008 0.000 1.012 133 L CA -2.654 52.056 54.840 -0.217 0.000 0.815 133 L CB 1.301 43.081 42.059 -0.466 0.000 1.295 133 L HN 0.233 nan 8.230 nan 0.000 0.438 134 P HA 0.056 nan 4.420 nan 0.000 0.262 134 P C -2.543 174.964 177.300 0.344 0.000 1.182 134 P CA -0.886 62.317 63.100 0.171 0.000 0.761 134 P CB -0.473 31.321 31.700 0.157 0.000 0.795 135 P HA 0.022 nan 4.420 nan 0.000 0.261 135 P C -0.010 177.351 177.300 0.103 0.000 1.203 135 P CA 0.668 63.882 63.100 0.191 0.000 0.767 135 P CB 0.252 32.005 31.700 0.088 0.000 0.785 136 S N 3.343 119.020 115.700 -0.039 0.000 2.478 136 S HA 0.155 4.623 4.470 -0.002 0.000 0.312 136 S C 0.123 174.582 174.600 -0.235 0.000 1.094 136 S CA -0.356 57.625 58.200 -0.364 0.000 1.081 136 S CB 0.069 62.587 63.200 -1.136 0.000 1.007 136 S HN 0.424 nan 8.310 nan 0.000 0.475 137 Q N 2.453 122.139 119.800 -0.191 0.000 2.461 137 Q HA -0.235 4.104 4.340 -0.002 0.000 0.264 137 Q C 0.908 176.901 176.000 -0.012 0.000 1.085 137 Q CA 1.221 56.921 55.803 -0.171 0.000 1.006 137 Q CB -2.189 26.252 28.738 -0.496 0.000 1.437 137 Q HN 1.700 nan 8.270 nan 0.000 0.514 138 G N -1.554 107.229 108.800 -0.029 0.000 2.148 138 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.254 138 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.254 138 G C -0.216 174.591 174.900 -0.155 0.000 0.981 138 G CA 0.566 45.610 45.100 -0.093 0.000 0.670 138 G HN 0.389 nan 8.290 nan 0.000 0.528 139 Y N -1.390 118.943 120.300 0.055 0.000 2.457 139 Y HA 0.703 5.253 4.550 -0.001 0.000 0.333 139 Y C 1.403 177.513 175.900 0.350 0.000 1.119 139 Y CA -0.787 57.443 58.100 0.216 0.000 1.143 139 Y CB 1.535 40.161 38.460 0.277 0.000 1.230 139 Y HN -0.055 nan 8.280 nan 0.000 0.469 140 L N 0.472 122.017 121.223 0.536 0.000 2.948 140 L HA 0.284 4.623 4.340 -0.002 0.000 0.259 140 L C -1.109 175.726 176.870 -0.059 0.000 1.136 140 L CA -0.009 54.985 54.840 0.256 0.000 0.959 140 L CB 0.621 42.722 42.059 0.070 0.000 1.370 140 L HN 0.539 nan 8.230 nan 0.000 0.552 141 Y N -0.760 119.749 120.300 0.348 0.000 2.545 141 Y HA 0.590 5.139 4.550 -0.002 0.000 0.348 141 Y C -0.400 175.677 175.900 0.296 0.000 1.002 141 Y CA -1.034 57.195 58.100 0.215 0.000 1.039 141 Y CB 2.268 40.804 38.460 0.126 0.000 1.271 141 Y HN -0.461 nan 8.280 nan 0.000 0.467 142 V N 3.729 123.853 119.914 0.350 0.000 2.444 142 V HA 0.305 4.424 4.120 -0.002 0.000 0.294 142 V C -0.776 175.512 176.094 0.322 0.000 1.022 142 V CA -0.779 61.687 62.300 0.277 0.000 0.850 142 V CB 1.562 33.410 31.823 0.040 0.000 0.992 142 V HN 0.540 nan 8.190 nan 0.000 0.426 143 L N 6.578 127.972 121.223 0.286 0.000 2.349 143 L HA 0.552 4.891 4.340 -0.002 0.000 0.275 143 L C -0.314 176.580 176.870 0.040 0.000 1.115 143 L CA 0.569 55.396 54.840 -0.021 0.000 0.820 143 L CB 1.336 43.370 42.059 -0.042 0.000 1.135 143 L HN 0.455 nan 8.230 nan 0.000 0.445 144 V N 6.021 125.919 119.914 -0.027 0.000 2.409 144 V HA 0.478 4.596 4.120 -0.002 0.000 0.291 144 V C -0.659 175.457 176.094 0.036 0.000 1.020 144 V CA -0.603 61.703 62.300 0.011 0.000 0.848 144 V CB 1.846 33.667 31.823 -0.002 0.000 0.990 144 V HN 0.527 nan 8.190 nan 0.000 0.430 145 V N 5.987 125.960 119.914 0.100 0.000 2.407 145 V HA 0.524 4.643 4.120 -0.002 0.000 0.291 145 V C -0.304 175.873 176.094 0.137 0.000 1.018 145 V CA -0.596 61.777 62.300 0.121 0.000 0.842 145 V CB 1.789 33.706 31.823 0.157 0.000 0.996 145 V HN 0.574 nan 8.190 nan 0.000 0.426 146 V N 3.020 122.994 119.914 0.101 0.000 2.513 146 V HA 0.405 4.524 4.120 -0.002 0.000 0.299 146 V C -0.265 175.920 176.094 0.151 0.000 1.035 146 V CA -0.673 61.679 62.300 0.088 0.000 0.889 146 V CB 2.124 33.976 31.823 0.048 0.000 0.988 146 V HN 0.943 nan 8.190 nan 0.000 0.440 147 D N 3.161 123.650 120.400 0.148 0.000 2.348 147 D HA 0.360 4.999 4.640 -0.002 0.000 0.253 147 D C 1.359 177.835 176.300 0.293 0.000 1.161 147 D CA 0.666 54.825 54.000 0.265 0.000 0.876 147 D CB 1.764 42.742 40.800 0.295 0.000 1.160 147 D HN 0.601 nan 8.370 nan 0.000 0.459 148 G N 3.863 112.922 108.800 0.431 0.000 2.513 148 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.219 148 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.219 148 G C 1.258 176.283 174.900 0.208 0.000 1.160 148 G CA 0.690 46.059 45.100 0.448 0.000 0.767 148 G HN 0.543 nan 8.290 nan 0.000 0.571 149 M N 1.136 120.826 119.600 0.149 0.000 2.216 149 M HA -0.019 4.460 4.480 -0.002 0.000 0.264 149 M C 2.715 179.032 176.300 0.029 0.000 1.080 149 M CA 2.273 57.613 55.300 0.066 0.000 1.153 149 M CB -0.767 31.849 32.600 0.026 0.000 1.356 149 M HN 0.386 nan 8.290 nan 0.000 0.432 150 T N -3.245 111.319 114.554 0.017 0.000 3.044 150 T HA 0.262 4.611 4.350 -0.002 0.000 0.255 150 T C 1.459 176.158 174.700 -0.000 0.000 1.073 150 T CA 1.067 63.160 62.100 -0.011 0.000 1.125 150 T CB -0.126 68.706 68.868 -0.060 0.000 0.908 150 T HN 0.622 nan 8.240 nan 0.000 0.480 151 G N 0.893 109.701 108.800 0.013 0.000 2.157 151 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.248 151 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.248 151 G C -0.093 174.751 174.900 -0.095 0.000 0.979 151 G CA -0.077 45.001 45.100 -0.038 0.000 0.650 151 G HN 0.622 nan 8.290 nan 0.000 0.529 152 F N 2.218 122.024 119.950 -0.240 0.000 2.563 152 F HA 0.481 5.007 4.527 -0.002 0.000 0.363 152 F C 0.847 176.331 175.800 -0.525 0.000 1.123 152 F CA 1.366 59.100 58.000 -0.444 0.000 1.307 152 F CB 0.896 39.534 39.000 -0.604 0.000 1.115 152 F HN 0.034 nan 8.300 nan 0.000 0.592 153 T N 5.568 119.602 114.554 -0.866 0.000 2.841 153 T HA 0.251 4.600 4.350 -0.002 0.000 0.285 153 T C -0.995 173.320 174.700 -0.640 0.000 0.991 153 T CA -0.506 61.270 62.100 -0.541 0.000 0.966 153 T CB 0.716 69.330 68.868 -0.423 0.000 0.962 153 T HN 0.421 nan 8.240 nan 0.000 0.438 154 W N 3.314 124.541 121.300 -0.122 0.000 2.551 154 W HA 0.637 5.296 4.660 -0.002 0.000 0.330 154 W C -0.829 175.490 176.519 -0.334 0.000 1.063 154 W CA -0.998 56.220 57.345 -0.211 0.000 1.222 154 W CB 1.273 30.672 29.460 -0.102 0.000 1.349 154 W HN 0.335 nan 8.180 nan 0.000 0.536 155 L N 3.348 124.376 121.223 -0.325 0.000 2.381 155 L HA 0.442 4.781 4.340 -0.002 0.000 0.274 155 L C -1.431 175.143 176.870 -0.493 0.000 0.988 155 L CA -1.022 53.646 54.840 -0.287 0.000 0.824 155 L CB 1.382 43.334 42.059 -0.177 0.000 1.263 155 L HN 0.271 nan 8.230 nan 0.000 0.410 156 Y N 3.119 123.480 120.300 0.101 0.000 2.361 156 Y HA 0.429 4.977 4.550 -0.002 0.000 0.337 156 Y C -2.296 173.696 175.900 0.154 0.000 0.965 156 Y CA -2.704 55.456 58.100 0.101 0.000 1.091 156 Y CB 1.893 40.425 38.460 0.119 0.000 1.182 156 Y HN 0.346 nan 8.280 nan 0.000 0.450 157 P HA 0.159 nan 4.420 nan 0.000 0.281 157 P C -0.327 177.294 177.300 0.535 0.000 1.252 157 P CA -0.106 63.185 63.100 0.318 0.000 0.778 157 P CB 1.442 33.072 31.700 -0.116 0.000 0.895 158 T N -0.418 114.539 114.554 0.671 0.000 2.910 158 T HA 0.434 4.783 4.350 -0.002 0.000 0.287 158 T C 0.739 175.769 174.700 0.550 0.000 1.050 158 T CA -0.783 61.674 62.100 0.595 0.000 1.011 158 T CB 1.882 71.012 68.868 0.437 0.000 1.195 158 T HN 0.205 nan 8.240 nan 0.000 0.540 159 K N -0.143 120.420 120.400 0.272 0.000 2.353 159 K HA 0.568 4.887 4.320 -0.002 0.000 0.195 159 K C 0.382 177.070 176.600 0.147 0.000 1.031 159 K CA -0.033 56.346 56.287 0.154 0.000 1.079 159 K CB 0.806 33.279 32.500 -0.046 0.000 0.857 159 K HN 0.765 nan 8.250 nan 0.000 0.535 160 A N 1.660 124.466 122.820 -0.025 0.000 2.605 160 A HA 0.357 4.676 4.320 -0.002 0.000 0.294 160 A C -2.812 174.304 177.584 -0.781 0.000 1.062 160 A CA -1.124 50.696 52.037 -0.362 0.000 0.682 160 A CB 1.168 20.033 19.000 -0.225 0.000 1.278 160 A HN -0.163 nan 8.150 nan 0.000 0.410 161 P HA 0.155 nan 4.420 nan 0.000 0.218 161 P C 0.009 176.843 177.300 -0.776 0.000 1.793 161 P CA 0.275 62.486 63.100 -1.481 0.000 0.941 161 P CB -0.415 30.459 31.700 -1.376 0.000 1.919 162 S N -1.274 114.134 115.700 -0.486 0.000 2.654 162 S HA 0.316 4.785 4.470 -0.002 0.000 0.283 162 S C 1.385 175.865 174.600 -0.199 0.000 1.180 162 S CA -0.310 57.716 58.200 -0.290 0.000 1.021 162 S CB 0.562 63.645 63.200 -0.194 0.000 1.018 162 S HN 0.045 nan 8.310 nan 0.000 0.532 163 T N 1.999 116.451 114.554 -0.169 0.000 2.624 163 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 163 T C 2.132 176.802 174.700 -0.050 0.000 1.041 163 T CA 2.153 64.190 62.100 -0.105 0.000 1.159 163 T CB -0.886 67.967 68.868 -0.024 0.000 0.863 163 T HN 0.794 nan 8.240 nan 0.000 0.434 164 S N 1.536 117.212 115.700 -0.040 0.000 2.359 164 S HA -0.199 4.270 4.470 -0.002 0.000 0.222 164 S C 2.431 177.023 174.600 -0.014 0.000 1.038 164 S CA 1.825 60.013 58.200 -0.020 0.000 1.051 164 S CB -0.799 62.391 63.200 -0.018 0.000 0.944 164 S HN 0.548 nan 8.310 nan 0.000 0.433 165 A N 0.507 123.323 122.820 -0.006 0.000 1.948 165 A HA -0.083 4.236 4.320 -0.002 0.000 0.220 165 A C 2.423 180.060 177.584 0.089 0.000 1.177 165 A CA 2.430 54.500 52.037 0.055 0.000 0.636 165 A CB -1.672 17.361 19.000 0.055 0.000 0.815 165 A HN 0.679 nan 8.150 nan 0.000 0.449 166 T N -0.542 114.057 114.554 0.075 0.000 2.708 166 T HA -0.108 4.241 4.350 -0.002 0.000 0.266 166 T C 1.881 176.503 174.700 -0.129 0.000 1.037 166 T CA 1.548 63.661 62.100 0.021 0.000 1.146 166 T CB -0.468 68.370 68.868 -0.049 0.000 0.865 166 T HN 0.162 nan 8.240 nan 0.000 0.435 167 V N 1.797 121.605 119.914 -0.177 0.000 2.295 167 V HA -0.152 3.967 4.120 -0.002 0.000 0.246 167 V C 3.085 179.073 176.094 -0.176 0.000 1.049 167 V CA 2.282 64.360 62.300 -0.370 0.000 1.024 167 V CB -1.167 30.471 31.823 -0.308 0.000 0.648 167 V HN 0.630 nan 8.190 nan 0.000 0.447 168 K N -0.358 120.003 120.400 -0.066 0.000 2.044 168 K HA -0.283 4.036 4.320 -0.002 0.000 0.210 168 K C 2.303 178.863 176.600 -0.067 0.000 1.049 168 K CA 2.304 58.581 56.287 -0.016 0.000 0.927 168 K CB -1.356 31.160 32.500 0.027 0.000 0.713 168 K HN 0.494 nan 8.250 nan 0.000 0.443 169 S N 0.535 116.172 115.700 -0.105 0.000 2.356 169 S HA 0.000 4.469 4.470 -0.002 0.000 0.223 169 S C 2.013 176.352 174.600 -0.435 0.000 1.032 169 S CA 1.359 59.385 58.200 -0.291 0.000 1.005 169 S CB -0.244 62.855 63.200 -0.168 0.000 0.867 169 S HN 0.449 nan 8.310 nan 0.000 0.449 170 L N 1.692 122.764 121.223 -0.251 0.000 2.291 170 L HA -0.043 4.296 4.340 -0.002 0.000 0.214 170 L C 1.893 178.801 176.870 0.065 0.000 1.120 170 L CA 0.503 55.266 54.840 -0.129 0.000 0.799 170 L CB -0.573 41.382 42.059 -0.173 0.000 0.925 170 L HN 0.272 nan 8.230 nan 0.000 0.446 171 N N -0.197 118.543 118.700 0.067 0.000 2.244 171 N HA -0.135 4.604 4.740 -0.002 0.000 0.183 171 N C 1.909 177.431 175.510 0.020 0.000 1.016 171 N CA 0.978 54.108 53.050 0.134 0.000 0.866 171 N CB -0.234 38.333 38.487 0.134 0.000 0.980 171 N HN 0.113 nan 8.380 nan 0.000 0.430 172 V N 1.313 121.175 119.914 -0.087 0.000 2.295 172 V HA -0.170 3.949 4.120 -0.002 0.000 0.246 172 V C 2.310 178.365 176.094 -0.064 0.000 1.049 172 V CA 1.077 63.325 62.300 -0.086 0.000 1.024 172 V CB -0.401 31.333 31.823 -0.147 0.000 0.648 172 V HN 0.182 nan 8.190 nan 0.000 0.447 173 L N 0.917 122.056 121.223 -0.141 0.000 2.093 173 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 173 L C 2.450 179.269 176.870 -0.084 0.000 1.085 173 L CA 2.619 57.394 54.840 -0.108 0.000 0.755 173 L CB -0.963 41.014 42.059 -0.137 0.000 0.904 173 L HN 0.596 nan 8.230 nan 0.000 0.435 174 T N -4.572 109.970 114.554 -0.021 0.000 3.252 174 T HA 0.064 4.413 4.350 -0.002 0.000 0.250 174 T C 1.412 176.070 174.700 -0.070 0.000 1.123 174 T CA 0.690 62.760 62.100 -0.049 0.000 1.006 174 T CB -0.444 68.423 68.868 -0.002 0.000 0.992 174 T HN 0.274 nan 8.240 nan 0.000 0.547 175 S N 0.616 116.291 115.700 -0.043 0.000 2.524 175 S HA 0.255 4.724 4.470 -0.002 0.000 0.216 175 S C 1.484 176.062 174.600 -0.037 0.000 0.987 175 S CA -0.216 57.965 58.200 -0.032 0.000 0.909 175 S CB -0.016 63.186 63.200 0.003 0.000 0.781 175 S HN 0.413 nan 8.310 nan 0.000 0.521 176 I N 1.084 121.623 120.570 -0.052 0.000 2.681 176 I HA 0.385 4.554 4.170 -0.002 0.000 0.247 176 I C 0.962 176.984 176.117 -0.158 0.000 1.091 176 I CA 0.454 61.728 61.300 -0.043 0.000 1.442 176 I CB -1.223 36.795 38.000 0.030 0.000 1.219 176 I HN 0.176 nan 8.210 nan 0.000 0.451 177 A N 0.798 123.460 122.820 -0.263 0.000 2.574 177 A HA 0.735 5.053 4.320 -0.002 0.000 0.297 177 A C -1.162 176.143 177.584 -0.465 0.000 1.062 177 A CA -0.394 51.325 52.037 -0.530 0.000 0.686 177 A CB 1.487 19.839 19.000 -1.081 0.000 1.285 177 A HN 0.094 nan 8.150 nan 0.000 0.403 178 I N 2.917 123.179 120.570 -0.513 0.000 2.378 178 I HA 0.431 4.600 4.170 -0.002 0.000 0.291 178 I C -2.025 173.768 176.117 -0.540 0.000 0.992 178 I CA -1.998 59.043 61.300 -0.432 0.000 1.154 178 I CB 2.213 40.015 38.000 -0.329 0.000 1.315 178 I HN 0.485 nan 8.210 nan 0.000 0.448 179 P HA 0.237 nan 4.420 nan 0.000 0.276 179 P C -0.248 176.836 177.300 -0.360 0.000 1.244 179 P CA -0.496 62.176 63.100 -0.714 0.000 0.801 179 P CB 1.454 32.480 31.700 -1.124 0.000 1.006 180 K N -0.147 120.115 120.400 -0.230 0.000 2.076 180 K HA 0.097 4.416 4.320 -0.002 0.000 0.204 180 K C 0.327 176.862 176.600 -0.109 0.000 1.051 180 K CA 0.952 57.154 56.287 -0.141 0.000 0.949 180 K CB 0.071 32.520 32.500 -0.084 0.000 0.726 180 K HN 0.249 nan 8.250 nan 0.000 0.443 181 V N 1.640 121.483 119.914 -0.119 0.000 2.709 181 V HA 0.348 4.467 4.120 -0.002 0.000 0.308 181 V C -0.665 175.350 176.094 -0.131 0.000 1.062 181 V CA -0.835 61.413 62.300 -0.087 0.000 0.901 181 V CB 2.124 33.929 31.823 -0.030 0.000 1.003 181 V HN 0.063 nan 8.190 nan 0.000 0.425 182 I N 3.303 123.793 120.570 -0.133 0.000 2.354 182 I HA 0.428 4.597 4.170 -0.002 0.000 0.292 182 I C -0.436 175.550 176.117 -0.218 0.000 0.989 182 I CA -0.426 60.809 61.300 -0.107 0.000 1.188 182 I CB 1.346 39.352 38.000 0.010 0.000 1.342 182 I HN 0.741 nan 8.210 nan 0.000 0.457 183 H N 5.513 124.356 119.070 -0.379 0.000 2.457 183 H HA 0.680 5.235 4.556 -0.002 0.000 0.335 183 H C -0.594 174.606 175.328 -0.212 0.000 1.115 183 H CA -0.237 55.602 56.048 -0.349 0.000 1.219 183 H CB 1.170 30.637 29.762 -0.492 0.000 1.471 183 H HN 0.661 nan 8.280 nan 0.000 0.491 184 S N 2.429 117.882 115.700 -0.411 0.000 2.625 184 S HA 0.286 4.755 4.470 -0.002 0.000 0.271 184 S C -1.135 173.448 174.600 -0.029 0.000 1.161 184 S CA -1.007 57.072 58.200 -0.201 0.000 0.820 184 S CB 1.291 64.162 63.200 -0.548 0.000 1.137 184 S HN 0.785 nan 8.310 nan 0.000 0.470 185 D N 0.154 120.647 120.400 0.154 0.000 2.398 185 D HA 0.200 4.839 4.640 -0.002 0.000 0.247 185 D C 0.145 176.617 176.300 0.288 0.000 1.227 185 D CA -0.621 53.503 54.000 0.207 0.000 0.980 185 D CB 0.094 41.003 40.800 0.182 0.000 1.106 185 D HN 0.568 nan 8.370 nan 0.000 0.493 186 Q N -0.175 119.699 119.800 0.124 0.000 2.292 186 Q HA 0.179 4.518 4.340 -0.002 0.000 0.247 186 Q C 0.430 176.416 176.000 -0.024 0.000 0.911 186 Q CA -0.331 55.463 55.803 -0.015 0.000 0.948 186 Q CB 0.034 28.692 28.738 -0.134 0.000 1.093 186 Q HN 0.560 nan 8.270 nan 0.000 0.428 187 G N 0.061 108.919 108.800 0.097 0.000 2.414 187 G HA2 0.143 4.102 3.960 -0.002 0.000 0.236 187 G HA3 0.143 4.102 3.960 -0.002 0.000 0.236 187 G C 1.003 175.782 174.900 -0.201 0.000 1.293 187 G CA 0.209 45.266 45.100 -0.071 0.000 0.869 187 G HN 0.392 nan 8.290 nan 0.000 0.556 188 A N 2.328 125.012 122.820 -0.226 0.000 1.986 188 A HA 0.041 4.360 4.320 -0.002 0.000 0.220 188 A C 2.753 180.178 177.584 -0.265 0.000 1.171 188 A CA 2.502 54.415 52.037 -0.207 0.000 0.640 188 A CB -0.587 18.307 19.000 -0.177 0.000 0.811 188 A HN 1.372 nan 8.150 nan 0.000 0.451 189 A N -1.116 121.423 122.820 -0.468 0.000 1.933 189 A HA 0.065 4.384 4.320 -0.002 0.000 0.218 189 A C 1.779 179.052 177.584 -0.519 0.000 1.175 189 A CA 1.613 53.305 52.037 -0.575 0.000 0.628 189 A CB -0.595 17.905 19.000 -0.832 0.000 0.814 189 A HN 0.523 nan 8.150 nan 0.000 0.444 190 F N 0.115 119.965 119.950 -0.167 0.000 2.530 190 F HA 0.053 4.579 4.527 -0.001 0.000 0.292 190 F C 2.545 178.465 175.800 0.201 0.000 1.109 190 F CA 1.170 59.086 58.000 -0.140 0.000 1.450 190 F CB -1.053 37.942 39.000 -0.009 0.000 1.114 190 F HN 0.239 nan 8.300 nan 0.000 0.560 191 T N -1.976 112.642 114.554 0.106 0.000 3.085 191 T HA -0.012 4.337 4.350 -0.002 0.000 0.263 191 T C 1.153 175.875 174.700 0.036 0.000 1.127 191 T CA 0.405 62.457 62.100 -0.081 0.000 1.103 191 T CB -0.908 67.807 68.868 -0.255 0.000 0.921 191 T HN 0.201 nan 8.240 nan 0.000 0.510 192 S N 2.023 117.767 115.700 0.074 0.000 2.569 192 S HA 0.132 4.601 4.470 -0.002 0.000 0.274 192 S C 1.474 176.170 174.600 0.160 0.000 1.353 192 S CA -0.096 58.154 58.200 0.083 0.000 1.023 192 S CB 0.919 64.156 63.200 0.061 0.000 0.876 192 S HN 0.509 nan 8.310 nan 0.000 0.540 193 S N 1.131 116.897 115.700 0.111 0.000 2.501 193 S HA -0.016 4.453 4.470 -0.002 0.000 0.220 193 S C 1.594 176.272 174.600 0.129 0.000 0.997 193 S CA 0.556 58.825 58.200 0.114 0.000 0.919 193 S CB -0.992 62.250 63.200 0.070 0.000 0.778 193 S HN 0.791 nan 8.310 nan 0.000 0.523 194 T N 2.161 116.796 114.554 0.136 0.000 2.674 194 T HA -0.012 4.337 4.350 -0.002 0.000 0.265 194 T C 1.252 176.092 174.700 0.233 0.000 1.039 194 T CA 1.467 63.658 62.100 0.152 0.000 1.150 194 T CB -0.595 68.348 68.868 0.124 0.000 0.864 194 T HN 0.436 nan 8.240 nan 0.000 0.427 195 F N 2.175 122.195 119.950 0.117 0.000 2.171 195 F HA 0.012 4.538 4.527 -0.002 0.000 0.300 195 F C 2.435 178.386 175.800 0.252 0.000 1.090 195 F CA 0.728 58.827 58.000 0.165 0.000 1.293 195 F CB -0.707 38.378 39.000 0.140 0.000 1.013 195 F HN 0.140 nan 8.300 nan 0.000 0.486 196 A N 0.308 123.271 122.820 0.238 0.000 1.883 196 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 196 A C 2.162 179.773 177.584 0.046 0.000 1.186 196 A CA 2.468 54.582 52.037 0.129 0.000 0.624 196 A CB -1.583 17.515 19.000 0.163 0.000 0.822 196 A HN 0.478 nan 8.150 nan 0.000 0.444 197 E N -1.605 118.641 120.200 0.077 0.000 2.072 197 E HA -0.250 4.099 4.350 -0.002 0.000 0.191 197 E C 1.826 178.442 176.600 0.025 0.000 0.985 197 E CA 1.402 57.829 56.400 0.044 0.000 0.801 197 E CB -1.282 28.454 29.700 0.059 0.000 0.750 197 E HN 0.876 nan 8.360 nan 0.000 0.452 198 W N 1.015 122.236 121.300 -0.132 0.000 2.304 198 W HA -0.181 4.478 4.660 -0.001 0.000 0.315 198 W C 2.560 178.933 176.519 -0.244 0.000 1.233 198 W CA 2.987 60.227 57.345 -0.174 0.000 1.261 198 W CB -0.162 29.182 29.460 -0.194 0.000 1.150 198 W HN 0.366 nan 8.180 nan 0.000 0.494 199 A N -0.191 122.535 122.820 -0.157 0.000 1.970 199 A HA -0.098 4.220 4.320 -0.002 0.000 0.216 199 A C 2.007 179.405 177.584 -0.309 0.000 1.170 199 A CA 1.494 53.318 52.037 -0.354 0.000 0.645 199 A CB -0.776 18.090 19.000 -0.223 0.000 0.816 199 A HN 0.366 nan 8.150 nan 0.000 0.447 200 K N 0.063 120.348 120.400 -0.192 0.000 2.148 200 K HA -0.164 4.155 4.320 -0.002 0.000 0.204 200 K C 1.768 178.256 176.600 -0.187 0.000 1.050 200 K CA 1.516 57.716 56.287 -0.145 0.000 0.942 200 K CB -0.115 32.340 32.500 -0.076 0.000 0.724 200 K HN 0.636 nan 8.250 nan 0.000 0.446 201 E N 0.239 120.295 120.200 -0.241 0.000 2.017 201 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 201 E C 1.827 178.241 176.600 -0.310 0.000 0.997 201 E CA 1.209 57.457 56.400 -0.254 0.000 0.804 201 E CB 0.023 29.557 29.700 -0.277 0.000 0.757 201 E HN 0.277 nan 8.360 nan 0.000 0.448 202 R N -0.097 120.118 120.500 -0.474 0.000 2.339 202 R HA 0.043 4.382 4.340 -0.002 0.000 0.199 202 R C 0.951 177.050 176.300 -0.335 0.000 1.018 202 R CA 0.621 56.447 56.100 -0.458 0.000 1.036 202 R CB 0.027 29.912 30.300 -0.691 0.000 0.899 202 R HN 0.267 nan 8.270 nan 0.000 0.473 203 G N 2.077 110.711 108.800 -0.277 0.000 2.225 203 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.264 203 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.264 203 G C -0.013 174.778 174.900 -0.182 0.000 1.060 203 G CA -0.131 44.854 45.100 -0.192 0.000 0.833 203 G HN 0.292 nan 8.290 nan 0.000 0.498 204 I N 0.887 121.326 120.570 -0.220 0.000 2.331 204 I HA 0.254 4.423 4.170 -0.002 0.000 0.292 204 I C 0.914 176.971 176.117 -0.100 0.000 0.998 204 I CA -0.934 60.259 61.300 -0.179 0.000 1.267 204 I CB 1.109 38.973 38.000 -0.228 0.000 1.386 204 I HN 0.239 nan 8.210 nan 0.000 0.476 205 H N 7.372 126.354 119.070 -0.146 0.000 2.690 205 H HA 0.335 4.890 4.556 -0.002 0.000 0.314 205 H C -0.966 174.273 175.328 -0.149 0.000 1.069 205 H CA -0.488 55.485 56.048 -0.125 0.000 1.436 205 H CB 0.981 30.681 29.762 -0.102 0.000 1.462 205 H HN 0.464 nan 8.280 nan 0.000 0.511 206 L N 4.603 125.404 121.223 -0.703 0.000 2.312 206 L HA 0.252 4.591 4.340 -0.002 0.000 0.281 206 L C 0.289 176.569 176.870 -0.983 0.000 1.070 206 L CA -0.062 54.357 54.840 -0.701 0.000 0.805 206 L CB 1.261 43.031 42.059 -0.481 0.000 1.174 206 L HN 0.670 nan 8.230 nan 0.000 0.434 207 E N 2.956 122.638 120.200 -0.863 0.000 2.263 207 E HA 0.436 4.785 4.350 -0.002 0.000 0.268 207 E C -1.873 174.258 176.600 -0.781 0.000 0.884 207 E CA -0.594 55.444 56.400 -0.602 0.000 0.766 207 E CB 1.617 31.191 29.700 -0.210 0.000 1.196 207 E HN 0.270 nan 8.360 nan 0.000 0.416 208 F N 1.866 121.705 119.950 -0.184 0.000 2.495 208 F HA 0.307 4.833 4.527 -0.002 0.000 0.327 208 F C 0.673 176.374 175.800 -0.166 0.000 1.103 208 F CA -0.665 57.206 58.000 -0.216 0.000 0.949 208 F CB 2.035 40.988 39.000 -0.079 0.000 1.142 208 F HN 0.381 nan 8.300 nan 0.000 0.457 209 S N 0.408 116.101 115.700 -0.010 0.000 2.593 209 S HA 0.363 4.832 4.470 -0.002 0.000 0.269 209 S C 0.017 174.711 174.600 0.156 0.000 1.334 209 S CA -0.889 57.400 58.200 0.149 0.000 1.015 209 S CB 0.505 63.858 63.200 0.254 0.000 0.912 209 S HN 0.592 nan 8.310 nan 0.000 0.541 210 T N 3.304 117.958 114.554 0.166 0.000 2.937 210 T HA 0.248 4.597 4.350 -0.002 0.000 0.316 210 T C -2.442 172.335 174.700 0.130 0.000 1.079 210 T CA -0.539 61.649 62.100 0.147 0.000 1.131 210 T CB -0.468 68.498 68.868 0.163 0.000 1.000 210 T HN 0.516 nan 8.240 nan 0.000 0.549 211 P HA 0.159 nan 4.420 nan 0.000 0.267 211 P C -0.119 177.243 177.300 0.103 0.000 1.205 211 P CA 0.117 63.194 63.100 -0.039 0.000 0.765 211 P CB 0.037 31.716 31.700 -0.034 0.000 0.828 212 Y N -0.072 120.282 120.300 0.091 0.000 3.006 212 Y HA -0.285 4.264 4.550 -0.002 0.000 0.465 212 Y C 0.680 176.560 175.900 -0.033 0.000 1.308 212 Y CA 1.482 59.602 58.100 0.034 0.000 2.396 212 Y CB -2.472 36.007 38.460 0.032 0.000 0.909 212 Y HN 0.540 nan 8.280 nan 0.000 0.496 213 H N 2.751 121.928 119.070 0.179 0.000 2.652 213 H HA 0.378 4.933 4.556 -0.002 0.000 0.233 213 H C -2.493 172.907 175.328 0.121 0.000 1.762 213 H CA -1.837 54.291 56.048 0.134 0.000 1.285 213 H CB 0.289 30.125 29.762 0.123 0.000 1.668 213 H HN 0.041 nan 8.280 nan 0.000 0.550 214 P HA 0.090 nan 4.420 nan 0.000 0.284 214 P C -0.837 176.565 177.300 0.170 0.000 1.343 214 P CA -0.823 62.380 63.100 0.173 0.000 0.826 214 P CB 0.896 32.672 31.700 0.127 0.000 0.956 215 Q N 1.571 121.500 119.800 0.214 0.000 2.256 215 Q HA 0.704 5.043 4.340 -0.002 0.000 0.257 215 Q C -0.448 175.589 176.000 0.062 0.000 0.936 215 Q CA -0.473 55.410 55.803 0.134 0.000 0.903 215 Q CB 1.370 30.187 28.738 0.130 0.000 1.263 215 Q HN 0.204 nan 8.270 nan 0.000 0.440 216 S N 1.093 116.731 115.700 -0.103 0.000 2.786 216 S HA 0.595 5.064 4.470 -0.002 0.000 0.302 216 S C -0.393 173.998 174.600 -0.349 0.000 1.080 216 S CA -0.939 57.027 58.200 -0.391 0.000 0.925 216 S CB 1.144 64.026 63.200 -0.529 0.000 1.325 216 S HN 0.687 nan 8.310 nan 0.000 0.576 217 S N 0.040 115.394 115.700 -0.578 0.000 2.593 217 S HA 0.384 4.852 4.470 -0.002 0.000 0.269 217 S C 1.567 176.032 174.600 -0.225 0.000 1.334 217 S CA -0.045 57.971 58.200 -0.307 0.000 1.015 217 S CB 0.361 63.369 63.200 -0.320 0.000 0.912 217 S HN 0.767 nan 8.310 nan 0.000 0.541 218 G N 2.695 111.420 108.800 -0.125 0.000 2.476 218 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.218 218 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.218 218 G C 1.344 176.178 174.900 -0.110 0.000 1.164 218 G CA 1.186 46.230 45.100 -0.093 0.000 0.768 218 G HN 0.757 nan 8.290 nan 0.000 0.560 219 K N -0.096 120.237 120.400 -0.113 0.000 2.097 219 K HA -0.007 4.312 4.320 -0.002 0.000 0.206 219 K C 2.560 179.070 176.600 -0.150 0.000 1.049 219 K CA 1.105 57.329 56.287 -0.106 0.000 0.933 219 K CB -0.147 32.308 32.500 -0.076 0.000 0.717 219 K HN 0.230 nan 8.250 nan 0.000 0.442 220 V N 1.395 121.162 119.914 -0.245 0.000 2.323 220 V HA -0.197 3.922 4.120 -0.002 0.000 0.244 220 V C 2.770 178.725 176.094 -0.232 0.000 1.041 220 V CA 2.392 64.505 62.300 -0.311 0.000 1.025 220 V CB -0.709 30.706 31.823 -0.681 0.000 0.656 220 V HN 0.616 nan 8.190 nan 0.000 0.451 221 E N 0.604 120.673 120.200 -0.217 0.000 2.049 221 E HA -0.331 4.018 4.350 -0.002 0.000 0.198 221 E C 2.192 178.730 176.600 -0.103 0.000 1.007 221 E CA 2.029 58.346 56.400 -0.137 0.000 0.809 221 E CB -0.668 28.967 29.700 -0.109 0.000 0.749 221 E HN 0.667 nan 8.360 nan 0.000 0.450 222 R N -0.400 120.041 120.500 -0.098 0.000 2.115 222 R HA -0.187 4.152 4.340 -0.002 0.000 0.239 222 R C 2.698 178.946 176.300 -0.086 0.000 1.133 222 R CA 1.964 58.017 56.100 -0.079 0.000 0.935 222 R CB -0.286 29.972 30.300 -0.070 0.000 0.853 222 R HN 0.318 nan 8.270 nan 0.000 0.433 223 K N 0.785 121.123 120.400 -0.103 0.000 2.026 223 K HA -0.104 4.215 4.320 -0.002 0.000 0.208 223 K C 1.769 178.306 176.600 -0.105 0.000 1.048 223 K CA 1.381 57.602 56.287 -0.110 0.000 0.929 223 K CB -0.341 32.085 32.500 -0.122 0.000 0.713 223 K HN 0.073 nan 8.250 nan 0.000 0.439 224 N N -0.151 118.489 118.700 -0.100 0.000 2.381 224 N HA -0.110 4.629 4.740 -0.002 0.000 0.182 224 N C 1.560 177.031 175.510 -0.066 0.000 1.025 224 N CA 0.996 53.999 53.050 -0.078 0.000 0.888 224 N CB 0.019 38.465 38.487 -0.068 0.000 0.965 224 N HN 0.212 nan 8.380 nan 0.000 0.438 225 S N 0.651 116.311 115.700 -0.067 0.000 2.357 225 S HA -0.069 4.400 4.470 -0.002 0.000 0.221 225 S C 1.231 175.793 174.600 -0.063 0.000 1.031 225 S CA 0.860 59.026 58.200 -0.057 0.000 0.982 225 S CB -0.096 63.074 63.200 -0.051 0.000 0.853 225 S HN 0.254 nan 8.310 nan 0.000 0.458 226 D N 1.515 121.871 120.400 -0.074 0.000 2.133 226 D HA -0.116 4.523 4.640 -0.002 0.000 0.195 226 D C 1.877 178.122 176.300 -0.091 0.000 0.997 226 D CA 1.304 55.255 54.000 -0.082 0.000 0.840 226 D CB -0.429 40.313 40.800 -0.097 0.000 0.947 226 D HN 0.467 nan 8.370 nan 0.000 0.452 227 I N 1.233 121.744 120.570 -0.098 0.000 2.113 227 I HA -0.297 3.872 4.170 -0.002 0.000 0.238 227 I C 2.928 178.990 176.117 -0.092 0.000 1.070 227 I CA 1.974 63.211 61.300 -0.105 0.000 1.332 227 I CB -0.509 37.429 38.000 -0.104 0.000 1.044 227 I HN 0.027 nan 8.210 nan 0.000 0.402 228 K N 0.945 121.299 120.400 -0.077 0.000 2.063 228 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 228 K C 2.177 178.735 176.600 -0.070 0.000 1.048 228 K CA 1.636 57.879 56.287 -0.073 0.000 0.928 228 K CB -0.998 31.469 32.500 -0.055 0.000 0.713 228 K HN 0.329 nan 8.250 nan 0.000 0.442 229 R N -0.773 119.691 120.500 -0.061 0.000 2.075 229 R HA -0.010 4.329 4.340 -0.002 0.000 0.232 229 R C 2.378 178.644 176.300 -0.056 0.000 1.126 229 R CA 1.286 57.354 56.100 -0.053 0.000 0.963 229 R CB -0.462 29.810 30.300 -0.046 0.000 0.858 229 R HN 0.371 nan 8.270 nan 0.000 0.435 230 L N 1.250 122.433 121.223 -0.068 0.000 2.056 230 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 230 L C 1.982 178.814 176.870 -0.065 0.000 1.078 230 L CA 1.525 56.324 54.840 -0.069 0.000 0.749 230 L CB -0.554 41.449 42.059 -0.093 0.000 0.901 230 L HN 0.154 nan 8.230 nan 0.000 0.433 231 L N -1.228 119.946 121.223 -0.081 0.000 2.042 231 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 231 L C 2.307 179.129 176.870 -0.080 0.000 1.076 231 L CA 1.895 56.679 54.840 -0.094 0.000 0.749 231 L CB -0.854 41.120 42.059 -0.142 0.000 0.893 231 L HN 0.297 nan 8.230 nan 0.000 0.432 232 T N -0.487 114.024 114.554 -0.072 0.000 2.737 232 T HA -0.194 4.155 4.350 -0.002 0.000 0.265 232 T C 2.311 176.993 174.700 -0.031 0.000 1.038 232 T CA 1.869 63.936 62.100 -0.055 0.000 1.144 232 T CB -0.311 68.528 68.868 -0.049 0.000 0.866 232 T HN 0.430 nan 8.240 nan 0.000 0.434 233 K N 1.203 121.587 120.400 -0.027 0.000 2.103 233 K HA 0.042 4.361 4.320 -0.002 0.000 0.207 233 K C 2.125 178.725 176.600 -0.000 0.000 1.048 233 K CA 1.448 57.727 56.287 -0.013 0.000 0.930 233 K CB -1.193 31.298 32.500 -0.014 0.000 0.716 233 K HN 0.470 nan 8.250 nan 0.000 0.444 234 L N -0.568 120.656 121.223 0.001 0.000 2.513 234 L HA 0.190 4.529 4.340 -0.002 0.000 0.222 234 L C 2.509 179.408 176.870 0.047 0.000 1.096 234 L CA 0.037 54.891 54.840 0.024 0.000 0.857 234 L CB -0.005 42.070 42.059 0.027 0.000 1.026 234 L HN 0.233 nan 8.230 nan 0.000 0.469 235 L N -0.251 120.989 121.223 0.029 0.000 1.961 235 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 235 L C 1.029 177.929 176.870 0.051 0.000 1.072 235 L CA 0.702 55.571 54.840 0.048 0.000 0.749 235 L CB -0.119 41.929 42.059 -0.018 0.000 0.889 235 L HN -0.080 nan 8.230 nan 0.000 0.432 236 V N 0.810 120.739 119.914 0.024 0.000 2.625 236 V HA 0.020 4.139 4.120 -0.002 0.000 0.305 236 V C 1.273 177.386 176.094 0.032 0.000 1.055 236 V CA 1.480 63.794 62.300 0.024 0.000 1.209 236 V CB 0.091 31.921 31.823 0.011 0.000 0.877 236 V HN 0.748 nan 8.190 nan 0.000 0.489 237 G N 4.798 113.618 108.800 0.034 0.000 2.420 237 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.221 237 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.221 237 G C 0.486 175.412 174.900 0.044 0.000 1.117 237 G CA 0.228 45.348 45.100 0.034 0.000 0.657 237 G HN 1.036 nan 8.290 nan 0.000 0.512 238 R N 0.470 121.006 120.500 0.061 0.000 2.738 238 R HA 0.467 4.806 4.340 -0.002 0.000 0.280 238 R C -2.103 174.271 176.300 0.122 0.000 1.456 238 R CA -0.800 55.346 56.100 0.077 0.000 1.612 238 R CB 1.578 31.921 30.300 0.070 0.000 1.286 238 R HN 0.271 nan 8.270 nan 0.000 0.660 239 P HA -0.077 nan 4.420 nan 0.000 0.225 239 P C 1.254 178.714 177.300 0.266 0.000 1.156 239 P CA 1.077 64.285 63.100 0.181 0.000 0.787 239 P CB 0.291 32.058 31.700 0.112 0.000 0.802 240 T N -1.954 112.690 114.554 0.150 0.000 3.067 240 T HA 0.062 4.411 4.350 -0.002 0.000 0.261 240 T C 1.314 176.015 174.700 0.003 0.000 1.110 240 T CA 1.277 63.430 62.100 0.087 0.000 1.113 240 T CB -0.754 68.140 68.868 0.043 0.000 0.917 240 T HN 0.087 nan 8.240 nan 0.000 0.499 241 K N 1.214 121.641 120.400 0.045 0.000 2.726 241 K HA 0.324 4.643 4.320 -0.002 0.000 0.209 241 K C 1.217 177.841 176.600 0.041 0.000 1.082 241 K CA -0.172 56.110 56.287 -0.008 0.000 1.081 241 K CB -1.302 31.212 32.500 0.023 0.000 0.830 241 K HN 0.779 nan 8.250 nan 0.000 0.470 242 W N -1.591 119.756 121.300 0.078 0.000 2.800 242 W HA -0.041 4.618 4.660 -0.001 0.000 0.249 242 W C 1.254 177.816 176.519 0.071 0.000 1.294 242 W CA 0.303 57.683 57.345 0.057 0.000 1.402 242 W CB -0.317 29.163 29.460 0.033 0.000 1.126 242 W HN 0.429 nan 8.180 nan 0.000 0.652 243 Y N 2.997 123.004 120.300 -0.488 0.000 2.114 243 Y HA -0.232 4.317 4.550 -0.000 0.000 0.284 243 Y C 2.192 178.004 175.900 -0.146 0.000 1.143 243 Y CA 2.456 60.282 58.100 -0.456 0.000 1.135 243 Y CB -0.570 37.517 38.460 -0.621 0.000 0.980 243 Y HN -0.216 nan 8.280 nan 0.000 0.499 244 D N 0.340 120.850 120.400 0.185 0.000 2.263 244 D HA -0.155 4.484 4.640 -0.002 0.000 0.208 244 D C 1.906 178.242 176.300 0.059 0.000 0.971 244 D CA 1.261 55.345 54.000 0.140 0.000 0.867 244 D CB -0.038 40.821 40.800 0.098 0.000 0.929 244 D HN 0.461 nan 8.370 nan 0.000 0.492 245 L N 0.132 121.393 121.223 0.064 0.000 2.446 245 L HA 0.056 4.395 4.340 -0.002 0.000 0.219 245 L C 2.415 179.299 176.870 0.023 0.000 1.116 245 L CA -0.010 54.865 54.840 0.058 0.000 0.844 245 L CB -0.059 42.057 42.059 0.094 0.000 0.970 245 L HN -0.033 nan 8.230 nan 0.000 0.457 246 L N 0.484 121.704 121.223 -0.004 0.000 2.051 246 L HA -0.210 4.129 4.340 -0.002 0.000 0.214 246 L C -0.186 176.635 176.870 -0.080 0.000 1.076 246 L CA 1.814 56.624 54.840 -0.050 0.000 0.758 246 L CB -1.694 40.294 42.059 -0.117 0.000 0.890 246 L HN 0.267 nan 8.230 nan 0.000 0.433 247 P HA -0.120 nan 4.420 nan 0.000 0.215 247 P C 1.884 179.163 177.300 -0.035 0.000 1.157 247 P CA 1.172 64.244 63.100 -0.047 0.000 0.863 247 P CB -0.024 31.669 31.700 -0.012 0.000 0.787 248 V N -0.625 119.285 119.914 -0.006 0.000 2.469 248 V HA -0.201 3.918 4.120 -0.002 0.000 0.251 248 V C 2.450 178.521 176.094 -0.039 0.000 1.064 248 V CA 1.684 63.996 62.300 0.019 0.000 1.066 248 V CB -1.466 30.387 31.823 0.050 0.000 0.667 248 V HN -0.034 nan 8.190 nan 0.000 0.461 249 V N -0.354 119.519 119.914 -0.069 0.000 2.244 249 V HA -0.327 3.791 4.120 -0.002 0.000 0.244 249 V C 2.487 178.459 176.094 -0.204 0.000 1.042 249 V CA 2.375 64.600 62.300 -0.126 0.000 1.006 249 V CB -0.705 31.062 31.823 -0.093 0.000 0.641 249 V HN 0.539 nan 8.190 nan 0.000 0.446 250 Q N -0.457 119.226 119.800 -0.194 0.000 2.096 250 Q HA -0.263 4.076 4.340 -0.002 0.000 0.208 250 Q C 2.251 178.059 176.000 -0.319 0.000 0.993 250 Q CA 2.153 57.793 55.803 -0.271 0.000 0.862 250 Q CB -0.274 28.325 28.738 -0.232 0.000 0.915 250 Q HN 0.586 nan 8.270 nan 0.000 0.416 251 L N -0.418 120.679 121.223 -0.211 0.000 2.046 251 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 251 L C 2.452 179.125 176.870 -0.329 0.000 1.077 251 L CA 1.098 55.839 54.840 -0.164 0.000 0.747 251 L CB -0.525 41.534 42.059 0.001 0.000 0.896 251 L HN 0.363 nan 8.230 nan 0.000 0.432 252 A N -0.096 122.409 122.820 -0.524 0.000 1.898 252 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 252 A C 2.174 179.331 177.584 -0.712 0.000 1.181 252 A CA 1.140 52.523 52.037 -1.091 0.000 0.620 252 A CB -0.594 17.835 19.000 -0.951 0.000 0.819 252 A HN 0.350 nan 8.150 nan 0.000 0.442 253 L N -0.081 120.853 121.223 -0.483 0.000 2.012 253 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 253 L C 2.083 178.710 176.870 -0.405 0.000 1.073 253 L CA 1.418 56.022 54.840 -0.393 0.000 0.748 253 L CB -0.684 41.158 42.059 -0.361 0.000 0.891 253 L HN 0.352 nan 8.230 nan 0.000 0.431 254 N N -0.288 118.117 118.700 -0.490 0.000 2.396 254 N HA -0.098 4.641 4.740 -0.002 0.000 0.180 254 N C 0.916 176.281 175.510 -0.241 0.000 1.028 254 N CA 0.764 53.502 53.050 -0.521 0.000 0.893 254 N CB -0.212 37.689 38.487 -0.976 0.000 0.967 254 N HN 0.351 nan 8.380 nan 0.000 0.440 255 N N 0.297 118.861 118.700 -0.228 0.000 2.321 255 N HA 0.067 4.806 4.740 -0.002 0.000 0.242 255 N C -0.606 174.813 175.510 -0.152 0.000 1.141 255 N CA 0.161 53.132 53.050 -0.131 0.000 0.864 255 N CB 0.697 39.187 38.487 0.005 0.000 1.100 255 N HN -0.033 nan 8.380 nan 0.000 0.510 256 T N 0.724 115.151 114.554 -0.211 0.000 2.767 256 T HA 0.242 4.590 4.350 -0.002 0.000 0.288 256 T C -0.060 174.567 174.700 -0.122 0.000 0.963 256 T CA -0.251 61.770 62.100 -0.133 0.000 1.019 256 T CB 0.620 69.388 68.868 -0.166 0.000 0.923 256 T HN 0.034 nan 8.240 nan 0.000 0.468 257 Y N 2.460 122.759 120.300 -0.001 0.000 2.650 257 Y HA 0.098 4.647 4.550 -0.002 0.000 0.331 257 Y C 1.304 177.196 175.900 -0.014 0.000 1.165 257 Y CA 0.395 58.500 58.100 0.008 0.000 1.473 257 Y CB 0.441 38.908 38.460 0.012 0.000 1.224 257 Y HN 0.487 nan 8.280 nan 0.000 0.533 258 S N 6.576 122.334 115.700 0.097 0.000 2.465 258 S HA 0.205 4.674 4.470 -0.002 0.000 0.279 258 S C -1.471 173.166 174.600 0.061 0.000 1.201 258 S CA -1.657 56.574 58.200 0.051 0.000 1.053 258 S CB 0.793 64.003 63.200 0.018 0.000 0.953 258 S HN 0.430 nan 8.310 nan 0.000 0.488 259 P HA -0.124 nan 4.420 nan 0.000 0.218 259 P C 0.012 177.308 177.300 -0.006 0.000 1.154 259 P CA 0.947 64.053 63.100 0.010 0.000 0.872 259 P CB -0.081 31.618 31.700 -0.002 0.000 0.790 260 V N 0.133 120.043 119.914 -0.007 0.000 2.509 260 V HA 0.149 4.268 4.120 -0.002 0.000 0.284 260 V C 1.503 177.584 176.094 -0.021 0.000 1.047 260 V CA -0.152 62.139 62.300 -0.016 0.000 0.952 260 V CB 0.565 32.381 31.823 -0.011 0.000 0.988 260 V HN 0.077 nan 8.190 nan 0.000 0.469 261 L N 1.262 122.451 121.223 -0.057 0.000 4.235 261 L HA -0.260 4.078 4.340 -0.002 0.000 0.385 261 L C 1.090 177.758 176.870 -0.337 0.000 0.733 261 L CA 1.023 55.786 54.840 -0.128 0.000 2.629 261 L CB -1.404 40.670 42.059 0.026 0.000 1.001 261 L HN 0.819 nan 8.230 nan 0.000 0.662 262 K N -0.392 119.925 120.400 -0.139 0.000 3.540 262 K HA -0.196 4.123 4.320 -0.002 0.000 0.274 262 K C -0.912 175.648 176.600 -0.066 0.000 0.890 262 K CA 0.950 57.230 56.287 -0.012 0.000 0.701 262 K CB -1.261 31.219 32.500 -0.033 0.000 1.523 262 K HN 0.336 nan 8.250 nan 0.000 0.450 263 Y N -0.513 119.836 120.300 0.082 0.000 2.406 263 Y HA 0.207 4.756 4.550 -0.002 0.000 0.340 263 Y C 0.724 176.519 175.900 -0.174 0.000 0.975 263 Y CA -1.698 56.381 58.100 -0.035 0.000 1.056 263 Y CB 1.654 40.111 38.460 -0.005 0.000 1.210 263 Y HN 0.204 nan 8.280 nan 0.000 0.448 264 T N 0.880 115.334 114.554 -0.167 0.000 2.926 264 T HA 0.131 4.480 4.350 -0.002 0.000 0.307 264 T C -1.953 172.729 174.700 -0.029 0.000 1.059 264 T CA -1.400 60.575 62.100 -0.209 0.000 1.122 264 T CB 1.220 69.911 68.868 -0.294 0.000 0.972 264 T HN 0.313 nan 8.240 nan 0.000 0.545 265 P HA -0.251 nan 4.420 nan 0.000 0.216 265 P C 1.509 178.893 177.300 0.140 0.000 1.157 265 P CA 1.458 64.568 63.100 0.017 0.000 0.880 265 P CB -0.259 31.392 31.700 -0.082 0.000 0.791 266 H N 0.513 119.656 119.070 0.122 0.000 2.289 266 H HA -0.208 4.346 4.556 -0.002 0.000 0.294 266 H C 1.858 177.255 175.328 0.114 0.000 1.095 266 H CA 2.256 58.466 56.048 0.270 0.000 1.256 266 H CB -0.499 29.420 29.762 0.262 0.000 1.359 266 H HN 0.180 nan 8.280 nan 0.000 0.487 267 Q N -0.098 119.842 119.800 0.233 0.000 2.124 267 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 267 Q C 2.858 178.782 176.000 -0.128 0.000 0.977 267 Q CA 1.415 57.266 55.803 0.079 0.000 0.850 267 Q CB 0.070 28.803 28.738 -0.009 0.000 0.901 267 Q HN 0.470 nan 8.270 nan 0.000 0.429 268 L N -0.205 120.928 121.223 -0.150 0.000 2.156 268 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 268 L C 2.158 178.867 176.870 -0.269 0.000 1.095 268 L CA 0.233 54.953 54.840 -0.200 0.000 0.770 268 L CB -0.206 41.785 42.059 -0.114 0.000 0.914 268 L HN 0.255 nan 8.230 nan 0.000 0.439 269 L N -0.817 120.164 121.223 -0.403 0.000 2.068 269 L HA -0.049 4.290 4.340 -0.002 0.000 0.204 269 L C 1.909 178.364 176.870 -0.692 0.000 1.076 269 L CA 1.906 56.319 54.840 -0.713 0.000 0.753 269 L CB -0.336 40.997 42.059 -1.210 0.000 0.910 269 L HN 0.049 nan 8.230 nan 0.000 0.439 270 F N -0.750 119.044 119.950 -0.261 0.000 2.717 270 F HA 0.360 4.886 4.527 -0.002 0.000 0.295 270 F C 1.765 177.489 175.800 -0.126 0.000 1.117 270 F CA 0.320 58.192 58.000 -0.213 0.000 1.361 270 F CB -0.174 38.631 39.000 -0.325 0.000 1.112 270 F HN 0.155 nan 8.300 nan 0.000 0.594 271 G N 2.000 110.805 108.800 0.008 0.000 2.198 271 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.260 271 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.260 271 G C -0.146 174.774 174.900 0.032 0.000 1.025 271 G CA 0.674 45.762 45.100 -0.021 0.000 0.769 271 G HN 0.424 nan 8.290 nan 0.000 0.507 272 I N -4.717 115.915 120.570 0.104 0.000 3.354 272 I HA 0.817 4.986 4.170 -0.002 0.000 0.316 272 I C -0.556 175.680 176.117 0.198 0.000 1.182 272 I CA -1.925 59.448 61.300 0.122 0.000 0.942 272 I CB 1.119 39.189 38.000 0.118 0.000 1.299 272 I HN -0.097 nan 8.210 nan 0.000 0.473 273 D N 1.048 121.540 120.400 0.152 0.000 2.253 273 D HA 0.438 5.077 4.640 -0.002 0.000 0.249 273 D C -0.328 176.015 176.300 0.072 0.000 1.049 273 D CA 0.117 54.191 54.000 0.123 0.000 0.929 273 D CB 1.752 42.601 40.800 0.081 0.000 1.176 273 D HN 0.776 nan 8.370 nan 0.000 0.437 274 S N 2.012 117.598 115.700 -0.189 0.000 2.645 274 S HA 0.212 4.681 4.470 -0.002 0.000 0.266 274 S C 0.799 175.319 174.600 -0.133 0.000 1.258 274 S CA -0.482 57.487 58.200 -0.385 0.000 0.990 274 S CB 0.779 63.467 63.200 -0.855 0.000 0.967 274 S HN 0.453 nan 8.310 nan 0.000 0.556 275 N N 0.470 119.115 118.700 -0.091 0.000 2.280 275 N HA 0.071 4.810 4.740 -0.002 0.000 0.192 275 N C -0.158 175.323 175.510 -0.050 0.000 1.109 275 N CA 0.518 53.540 53.050 -0.045 0.000 0.855 275 N CB 0.404 38.878 38.487 -0.022 0.000 0.974 275 N HN 0.844 nan 8.380 nan 0.000 0.482 276 T N -0.608 113.912 114.554 -0.056 0.000 3.141 276 T HA 0.448 4.797 4.350 -0.002 0.000 0.377 276 T C -3.069 171.632 174.700 0.002 0.000 1.258 276 T CA -1.895 60.178 62.100 -0.045 0.000 1.263 276 T CB 2.173 71.053 68.868 0.020 0.000 1.066 276 T HN -0.183 nan 8.240 nan 0.000 0.546 277 P HA 0.700 nan 4.420 nan 0.000 0.278 277 P C -0.936 176.371 177.300 0.012 0.000 1.266 277 P CA -0.709 62.434 63.100 0.071 0.000 0.807 277 P CB 0.741 32.479 31.700 0.063 0.000 1.094 278 F N 0.000 119.978 119.950 0.047 0.000 2.286 278 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 278 F CA 0.000 58.028 58.000 0.046 0.000 1.383 278 F CB 0.000 39.010 39.000 0.017 0.000 1.145 278 F HN 0.000 nan 8.300 nan 0.000 0.574