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 3os2_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 0.003 0.000 2.045 116 D CA 0.000 54.002 54.000 0.003 0.000 0.868 116 D CB 0.000 40.800 40.800 0.001 0.000 0.688 117 R N 0.824 121.325 120.500 0.002 0.000 2.536 117 R HA 0.760 5.100 4.340 -0.000 0.000 0.279 117 R C -2.082 174.221 176.300 0.004 0.000 1.001 117 R CA -0.968 55.133 56.100 0.003 0.000 1.027 117 R CB -1.097 29.204 30.300 0.002 0.000 1.096 117 R HN 0.433 nan 8.270 nan 0.000 0.502 118 P HA -0.014 nan 4.420 nan 0.000 0.264 118 P C -0.665 176.637 177.300 0.004 0.000 1.179 118 P CA -0.195 62.907 63.100 0.003 0.000 0.763 118 P CB 0.540 32.241 31.700 0.001 0.000 0.806 119 Q N 1.941 121.744 119.800 0.005 0.000 2.386 119 Q HA 0.068 4.407 4.340 -0.000 0.000 0.282 119 Q C 0.212 176.211 176.000 -0.002 0.000 1.050 119 Q CA 0.735 56.542 55.803 0.007 0.000 0.918 119 Q CB 0.589 29.333 28.738 0.009 0.000 1.266 119 Q HN 0.392 nan 8.270 nan 0.000 0.423 120 K N 1.622 122.022 120.400 -0.001 0.000 2.522 120 K HA 0.548 4.868 4.320 -0.000 0.000 0.275 120 K C -2.586 173.986 176.600 -0.046 0.000 1.006 120 K CA -1.957 54.317 56.287 -0.022 0.000 0.890 120 K CB 1.178 33.680 32.500 0.003 0.000 1.475 120 K HN 0.296 nan 8.250 nan 0.000 0.441 121 P HA 0.270 nan 4.420 nan 0.000 0.274 121 P C -0.326 176.860 177.300 -0.190 0.000 1.256 121 P CA -0.145 62.761 63.100 -0.324 0.000 0.795 121 P CB 0.119 31.373 31.700 -0.744 0.000 1.038 122 F N -2.733 117.383 119.950 0.277 0.000 2.890 122 F HA -0.288 4.238 4.527 -0.000 0.000 0.346 122 F C 1.152 176.960 175.800 0.013 0.000 0.660 122 F CA 0.560 58.662 58.000 0.170 0.000 1.091 122 F CB -1.977 37.046 39.000 0.038 0.000 1.535 122 F HN 0.260 nan 8.300 nan 0.000 0.314 123 D N 0.440 120.942 120.400 0.171 0.000 2.183 123 D HA 0.025 4.665 4.640 -0.000 0.000 0.203 123 D C 0.848 177.166 176.300 0.030 0.000 0.969 123 D CA 1.526 55.570 54.000 0.073 0.000 0.842 123 D CB 0.148 40.978 40.800 0.051 0.000 0.957 123 D HN 0.391 nan 8.370 nan 0.000 0.484 124 K N -0.477 119.981 120.400 0.096 0.000 2.571 124 K HA 0.209 4.529 4.320 -0.000 0.000 0.252 124 K C -1.810 174.922 176.600 0.220 0.000 0.956 124 K CA -0.513 55.760 56.287 -0.023 0.000 0.822 124 K CB 1.082 33.454 32.500 -0.213 0.000 1.286 124 K HN -0.320 nan 8.250 nan 0.000 0.439 125 F N 3.866 123.706 119.950 -0.183 0.000 2.427 125 F HA 0.482 5.009 4.527 -0.000 0.000 0.346 125 F C -0.443 175.221 175.800 -0.227 0.000 1.120 125 F CA -1.044 56.927 58.000 -0.049 0.000 1.033 125 F CB 0.828 39.886 39.000 0.096 0.000 1.126 125 F HN 0.310 nan 8.300 nan 0.000 0.462 126 F N 4.910 124.963 119.950 0.171 0.000 2.404 126 F HA 0.535 5.062 4.527 -0.000 0.000 0.354 126 F C 0.459 176.280 175.800 0.036 0.000 1.122 126 F CA -0.831 57.204 58.000 0.058 0.000 1.080 126 F CB 1.001 39.969 39.000 -0.053 0.000 1.131 126 F HN 0.289 nan 8.300 nan 0.000 0.471 127 I N 0.028 120.669 120.570 0.118 0.000 2.693 127 I HA 0.859 5.029 4.170 -0.000 0.000 0.303 127 I C -1.475 174.561 176.117 -0.135 0.000 1.025 127 I CA -0.614 60.673 61.300 -0.022 0.000 1.086 127 I CB 2.374 40.322 38.000 -0.087 0.000 1.268 127 I HN 0.420 nan 8.210 nan 0.000 0.440 128 D N 2.372 122.756 120.400 -0.026 0.000 2.685 128 D HA 0.376 5.016 4.640 -0.000 0.000 0.236 128 D C -1.949 174.462 176.300 0.186 0.000 1.233 128 D CA -0.295 53.795 54.000 0.150 0.000 0.760 128 D CB 1.640 42.521 40.800 0.135 0.000 1.410 128 D HN 0.554 nan 8.370 nan 0.000 0.439 129 Y N 0.854 121.382 120.300 0.381 0.000 2.335 129 Y HA 0.631 5.181 4.550 0.000 0.000 0.323 129 Y C 0.315 176.345 175.900 0.217 0.000 1.224 129 Y CA -0.332 57.927 58.100 0.264 0.000 1.241 129 Y CB 1.337 39.896 38.460 0.166 0.000 1.235 129 Y HN 0.222 nan 8.280 nan 0.000 0.492 130 I N 2.033 122.857 120.570 0.423 0.000 2.478 130 I HA 0.663 4.833 4.170 -0.000 0.000 0.287 130 I C -0.029 176.226 176.117 0.230 0.000 1.042 130 I CA -0.204 61.240 61.300 0.241 0.000 1.067 130 I CB 1.675 39.733 38.000 0.095 0.000 1.233 130 I HN 0.774 nan 8.210 nan 0.000 0.431 131 G N 6.126 114.993 108.800 0.112 0.000 2.369 131 G HA2 0.207 4.167 3.960 -0.000 0.000 0.293 131 G HA3 0.207 4.167 3.960 -0.000 0.000 0.293 131 G C -3.300 171.514 174.900 -0.143 0.000 1.301 131 G CA -0.877 44.103 45.100 -0.199 0.000 0.913 131 G HN 0.340 nan 8.290 nan 0.000 0.540 132 P HA 0.641 nan 4.420 nan 0.000 0.272 132 P C -0.219 176.857 177.300 -0.373 0.000 1.240 132 P CA -0.431 62.245 63.100 -0.706 0.000 0.791 132 P CB 0.613 32.062 31.700 -0.419 0.000 0.978 133 L N 0.483 121.514 121.223 -0.320 0.000 2.279 133 L HA 0.482 4.822 4.340 -0.000 0.000 0.262 133 L C -2.374 174.490 176.870 -0.011 0.000 1.019 133 L CA -2.732 51.973 54.840 -0.225 0.000 0.823 133 L CB 1.461 43.223 42.059 -0.496 0.000 1.358 133 L HN 0.129 nan 8.230 nan 0.000 0.432 134 P HA 0.007 nan 4.420 nan 0.000 0.256 134 P C -2.400 175.150 177.300 0.416 0.000 1.173 134 P CA -0.491 62.726 63.100 0.195 0.000 0.768 134 P CB -0.377 31.436 31.700 0.189 0.000 0.758 135 P HA -0.078 nan 4.420 nan 0.000 0.237 135 P C -0.009 177.378 177.300 0.145 0.000 1.149 135 P CA 0.870 64.088 63.100 0.197 0.000 1.254 135 P CB -0.264 31.492 31.700 0.093 0.000 1.382 136 S N 3.171 118.922 115.700 0.085 0.000 2.409 136 S HA 0.124 4.594 4.470 -0.000 0.000 0.308 136 S C 0.555 175.039 174.600 -0.194 0.000 1.080 136 S CA -0.197 57.854 58.200 -0.249 0.000 1.081 136 S CB -0.454 62.176 63.200 -0.949 0.000 1.009 136 S HN 0.332 nan 8.310 nan 0.000 0.502 137 Q N 2.633 122.357 119.800 -0.127 0.000 2.461 137 Q HA -0.254 4.086 4.340 -0.000 0.000 0.264 137 Q C 0.952 176.910 176.000 -0.070 0.000 1.085 137 Q CA 1.102 56.834 55.803 -0.118 0.000 1.006 137 Q CB -1.757 26.826 28.738 -0.258 0.000 1.437 137 Q HN 1.237 nan 8.270 nan 0.000 0.514 138 G N -2.448 106.314 108.800 -0.064 0.000 2.232 138 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.226 138 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.226 138 G C -0.278 174.520 174.900 -0.171 0.000 0.996 138 G CA -0.063 44.947 45.100 -0.149 0.000 0.626 138 G HN 0.351 nan 8.290 nan 0.000 0.509 139 Y N 0.524 120.840 120.300 0.026 0.000 2.486 139 Y HA 0.594 5.144 4.550 0.000 0.000 0.348 139 Y C 1.520 177.652 175.900 0.387 0.000 1.000 139 Y CA -0.167 58.047 58.100 0.189 0.000 1.253 139 Y CB 0.942 39.509 38.460 0.179 0.000 1.140 139 Y HN 0.081 nan 8.280 nan 0.000 0.526 140 L N 3.215 124.715 121.223 0.461 0.000 2.701 140 L HA 0.227 4.567 4.340 -0.000 0.000 0.238 140 L C -0.645 176.218 176.870 -0.012 0.000 1.106 140 L CA 0.073 55.059 54.840 0.243 0.000 0.898 140 L CB 0.224 42.320 42.059 0.063 0.000 1.188 140 L HN 0.543 nan 8.230 nan 0.000 0.508 141 Y N -1.976 118.574 120.300 0.418 0.000 2.665 141 Y HA 0.676 5.226 4.550 -0.001 0.000 0.336 141 Y C -0.462 175.720 175.900 0.469 0.000 1.085 141 Y CA -1.116 57.199 58.100 0.358 0.000 1.096 141 Y CB 2.024 40.661 38.460 0.295 0.000 1.301 141 Y HN -0.540 nan 8.280 nan 0.000 0.493 142 V N 1.976 122.238 119.914 0.580 0.000 2.777 142 V HA 0.310 4.430 4.120 -0.000 0.000 0.306 142 V C -1.386 174.863 176.094 0.258 0.000 1.112 142 V CA -0.709 61.831 62.300 0.400 0.000 0.917 142 V CB 2.264 34.225 31.823 0.229 0.000 1.018 142 V HN 0.532 nan 8.190 nan 0.000 0.426 143 L N 5.907 127.209 121.223 0.132 0.000 2.276 143 L HA 0.658 4.998 4.340 -0.000 0.000 0.286 143 L C -0.507 176.380 176.870 0.027 0.000 1.061 143 L CA 0.187 54.946 54.840 -0.135 0.000 0.807 143 L CB 1.486 43.465 42.059 -0.134 0.000 1.177 143 L HN 0.474 nan 8.230 nan 0.000 0.429 144 V N 6.284 126.199 119.914 0.001 0.000 2.347 144 V HA 0.424 4.544 4.120 -0.000 0.000 0.280 144 V C -0.447 175.698 176.094 0.085 0.000 1.021 144 V CA -0.562 61.761 62.300 0.039 0.000 0.847 144 V CB 1.605 33.441 31.823 0.020 0.000 0.990 144 V HN 0.513 nan 8.190 nan 0.000 0.444 145 V N 5.957 125.960 119.914 0.149 0.000 2.448 145 V HA 0.586 4.706 4.120 -0.000 0.000 0.295 145 V C -0.313 175.868 176.094 0.144 0.000 1.025 145 V CA -0.619 61.807 62.300 0.211 0.000 0.859 145 V CB 1.883 33.925 31.823 0.365 0.000 0.988 145 V HN 0.553 nan 8.190 nan 0.000 0.431 146 V N 2.975 122.942 119.914 0.089 0.000 2.531 146 V HA 0.354 4.474 4.120 -0.000 0.000 0.301 146 V C -0.387 175.712 176.094 0.009 0.000 1.034 146 V CA -0.687 61.616 62.300 0.006 0.000 0.865 146 V CB 1.981 33.807 31.823 0.006 0.000 0.995 146 V HN 0.961 nan 8.190 nan 0.000 0.424 147 D N 3.640 123.975 120.400 -0.110 0.000 2.458 147 D HA 0.217 4.857 4.640 -0.000 0.000 0.243 147 D C 1.409 177.782 176.300 0.122 0.000 1.146 147 D CA 0.980 54.955 54.000 -0.042 0.000 0.877 147 D CB 1.852 42.618 40.800 -0.057 0.000 1.176 147 D HN 0.621 nan 8.370 nan 0.000 0.461 148 G N 3.438 112.394 108.800 0.261 0.000 2.443 148 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.219 148 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.219 148 G C 1.152 176.149 174.900 0.162 0.000 1.131 148 G CA 0.507 45.830 45.100 0.371 0.000 0.775 148 G HN 0.534 nan 8.290 nan 0.000 0.547 149 M N 1.045 120.689 119.600 0.074 0.000 2.718 149 M HA 0.047 4.527 4.480 -0.000 0.000 0.259 149 M C 2.479 178.759 176.300 -0.034 0.000 1.240 149 M CA 1.882 57.188 55.300 0.010 0.000 1.210 149 M CB -0.461 32.133 32.600 -0.010 0.000 1.281 149 M HN 0.247 nan 8.290 nan 0.000 0.515 150 T N -2.368 112.150 114.554 -0.061 0.000 3.081 150 T HA 0.213 4.563 4.350 -0.000 0.000 0.255 150 T C 1.356 176.016 174.700 -0.068 0.000 1.113 150 T CA 0.928 62.982 62.100 -0.076 0.000 1.082 150 T CB -0.565 68.233 68.868 -0.117 0.000 0.939 150 T HN 0.677 nan 8.240 nan 0.000 0.506 151 G N 1.018 109.778 108.800 -0.066 0.000 2.225 151 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.267 151 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.267 151 G C -0.102 174.696 174.900 -0.170 0.000 1.024 151 G CA 0.116 45.152 45.100 -0.106 0.000 0.784 151 G HN 0.637 nan 8.290 nan 0.000 0.507 152 F N 1.001 120.741 119.950 -0.351 0.000 2.490 152 F HA 0.508 5.035 4.527 -0.000 0.000 0.336 152 F C 0.971 176.391 175.800 -0.633 0.000 1.178 152 F CA 1.192 58.856 58.000 -0.560 0.000 1.301 152 F CB 0.998 39.533 39.000 -0.775 0.000 1.175 152 F HN 0.037 nan 8.300 nan 0.000 0.593 153 T N 4.406 118.403 114.554 -0.928 0.000 2.881 153 T HA 0.256 4.606 4.350 -0.000 0.000 0.290 153 T C -1.261 173.021 174.700 -0.696 0.000 1.000 153 T CA -0.472 61.262 62.100 -0.611 0.000 0.978 153 T CB 0.778 69.374 68.868 -0.454 0.000 0.997 153 T HN 0.384 nan 8.240 nan 0.000 0.443 154 W N 3.229 124.473 121.300 -0.095 0.000 2.606 154 W HA 0.671 5.330 4.660 -0.000 0.000 0.332 154 W C -0.983 175.338 176.519 -0.329 0.000 1.052 154 W CA -0.999 56.235 57.345 -0.185 0.000 1.223 154 W CB 1.369 30.792 29.460 -0.062 0.000 1.383 154 W HN 0.351 nan 8.180 nan 0.000 0.524 155 L N 3.094 124.123 121.223 -0.324 0.000 2.381 155 L HA 0.406 4.745 4.340 -0.000 0.000 0.274 155 L C -1.428 175.148 176.870 -0.490 0.000 0.988 155 L CA -0.952 53.713 54.840 -0.290 0.000 0.824 155 L CB 1.547 43.516 42.059 -0.149 0.000 1.263 155 L HN 0.229 nan 8.230 nan 0.000 0.410 156 Y N 3.499 123.875 120.300 0.128 0.000 2.363 156 Y HA 0.358 4.908 4.550 -0.000 0.000 0.325 156 Y C -2.231 173.783 175.900 0.190 0.000 0.984 156 Y CA -2.890 55.289 58.100 0.132 0.000 1.248 156 Y CB 1.407 39.948 38.460 0.135 0.000 1.116 156 Y HN 0.335 nan 8.280 nan 0.000 0.470 157 P HA 0.063 nan 4.420 nan 0.000 0.271 157 P C -0.047 177.621 177.300 0.615 0.000 1.233 157 P CA 0.206 63.537 63.100 0.385 0.000 0.764 157 P CB 0.972 32.676 31.700 0.008 0.000 0.825 158 T N -0.221 114.767 114.554 0.725 0.000 2.930 158 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 158 T C 0.855 175.861 174.700 0.509 0.000 1.052 158 T CA -0.838 61.636 62.100 0.624 0.000 1.017 158 T CB 1.958 71.128 68.868 0.502 0.000 1.137 158 T HN 0.144 nan 8.240 nan 0.000 0.511 159 K N 0.197 120.717 120.400 0.200 0.000 2.361 159 K HA 0.506 4.826 4.320 -0.000 0.000 0.196 159 K C 0.620 177.313 176.600 0.154 0.000 1.039 159 K CA 0.323 56.646 56.287 0.060 0.000 1.001 159 K CB 0.363 32.777 32.500 -0.142 0.000 0.795 159 K HN 0.782 nan 8.250 nan 0.000 0.495 160 A N 1.182 124.013 122.820 0.017 0.000 2.608 160 A HA 0.347 4.667 4.320 -0.000 0.000 0.292 160 A C -2.801 174.336 177.584 -0.744 0.000 1.066 160 A CA -1.109 50.713 52.037 -0.358 0.000 0.676 160 A CB 1.121 19.981 19.000 -0.235 0.000 1.277 160 A HN -0.158 nan 8.150 nan 0.000 0.413 161 P HA 0.187 nan 4.420 nan 0.000 0.212 161 P C -0.120 176.610 177.300 -0.950 0.000 1.816 161 P CA 0.200 62.264 63.100 -1.726 0.000 0.944 161 P CB -0.353 30.305 31.700 -1.737 0.000 1.896 162 S N -1.109 114.257 115.700 -0.556 0.000 2.565 162 S HA 0.310 4.780 4.470 -0.000 0.000 0.290 162 S C 1.546 176.020 174.600 -0.209 0.000 1.150 162 S CA -0.209 57.795 58.200 -0.326 0.000 1.058 162 S CB 0.704 63.776 63.200 -0.212 0.000 1.032 162 S HN 0.204 nan 8.310 nan 0.000 0.510 163 T N 0.877 115.322 114.554 -0.182 0.000 2.620 163 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 163 T C 1.978 176.654 174.700 -0.039 0.000 1.044 163 T CA 2.032 64.075 62.100 -0.095 0.000 1.161 163 T CB -1.400 67.462 68.868 -0.009 0.000 0.862 163 T HN 0.773 nan 8.240 nan 0.000 0.438 164 S N 2.286 117.966 115.700 -0.034 0.000 2.427 164 S HA -0.300 4.170 4.470 -0.000 0.000 0.261 164 S C 2.286 176.889 174.600 0.004 0.000 1.091 164 S CA 2.495 60.688 58.200 -0.012 0.000 1.251 164 S CB -1.105 62.080 63.200 -0.025 0.000 1.160 164 S HN 0.858 nan 8.310 nan 0.000 0.436 165 A N -0.575 122.251 122.820 0.010 0.000 2.123 165 A HA 0.155 4.475 4.320 -0.000 0.000 0.214 165 A C 2.212 179.856 177.584 0.100 0.000 1.152 165 A CA 1.453 53.532 52.037 0.070 0.000 0.728 165 A CB -0.814 18.249 19.000 0.104 0.000 0.814 165 A HN 0.659 nan 8.150 nan 0.000 0.464 166 T N -0.442 114.160 114.554 0.080 0.000 2.821 166 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 166 T C 1.841 176.495 174.700 -0.076 0.000 1.046 166 T CA 1.503 63.633 62.100 0.050 0.000 1.139 166 T CB -0.252 68.604 68.868 -0.020 0.000 0.871 166 T HN 0.144 nan 8.240 nan 0.000 0.454 167 V N 1.717 121.558 119.914 -0.122 0.000 2.255 167 V HA -0.110 4.010 4.120 -0.000 0.000 0.243 167 V C 3.097 179.163 176.094 -0.046 0.000 1.038 167 V CA 2.191 64.348 62.300 -0.237 0.000 1.008 167 V CB -1.229 30.487 31.823 -0.178 0.000 0.645 167 V HN 0.584 nan 8.190 nan 0.000 0.449 168 K N -0.132 120.270 120.400 0.005 0.000 2.071 168 K HA -0.361 3.959 4.320 -0.000 0.000 0.217 168 K C 2.254 178.833 176.600 -0.034 0.000 1.054 168 K CA 2.727 59.029 56.287 0.025 0.000 0.937 168 K CB -1.504 31.028 32.500 0.052 0.000 0.719 168 K HN 0.520 nan 8.250 nan 0.000 0.454 169 S N 0.213 115.857 115.700 -0.093 0.000 2.362 169 S HA 0.109 4.579 4.470 -0.000 0.000 0.221 169 S C 2.039 176.384 174.600 -0.425 0.000 1.032 169 S CA 1.056 59.055 58.200 -0.335 0.000 0.973 169 S CB -0.127 62.923 63.200 -0.251 0.000 0.849 169 S HN 0.429 nan 8.310 nan 0.000 0.465 170 L N 1.854 122.973 121.223 -0.174 0.000 2.456 170 L HA -0.043 4.297 4.340 -0.000 0.000 0.224 170 L C 1.930 178.892 176.870 0.154 0.000 1.148 170 L CA 0.382 55.213 54.840 -0.016 0.000 0.825 170 L CB -0.471 41.584 42.059 -0.006 0.000 0.937 170 L HN 0.241 nan 8.230 nan 0.000 0.450 171 N N -0.174 118.607 118.700 0.136 0.000 2.109 171 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 171 N C 1.949 177.471 175.510 0.020 0.000 1.034 171 N CA 1.321 54.464 53.050 0.154 0.000 0.846 171 N CB -0.443 38.136 38.487 0.154 0.000 1.010 171 N HN 0.052 nan 8.380 nan 0.000 0.425 172 V N 1.628 121.506 119.914 -0.061 0.000 2.317 172 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 172 V C 2.373 178.426 176.094 -0.069 0.000 1.065 172 V CA 1.359 63.615 62.300 -0.073 0.000 1.049 172 V CB -0.635 31.111 31.823 -0.127 0.000 0.651 172 V HN 0.198 nan 8.190 nan 0.000 0.450 173 L N 0.947 122.093 121.223 -0.128 0.000 2.044 173 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 173 L C 2.546 179.365 176.870 -0.083 0.000 1.075 173 L CA 2.537 57.312 54.840 -0.107 0.000 0.747 173 L CB -0.811 41.201 42.059 -0.079 0.000 0.903 173 L HN 0.549 nan 8.230 nan 0.000 0.435 174 T N -3.198 111.342 114.554 -0.022 0.000 3.160 174 T HA -0.021 4.329 4.350 -0.000 0.000 0.257 174 T C 1.694 176.340 174.700 -0.089 0.000 1.147 174 T CA 0.689 62.753 62.100 -0.060 0.000 1.064 174 T CB -0.717 68.134 68.868 -0.029 0.000 0.949 174 T HN 0.507 nan 8.240 nan 0.000 0.526 175 S N 1.031 116.694 115.700 -0.062 0.000 2.478 175 S HA 0.123 4.593 4.470 -0.000 0.000 0.222 175 S C 1.847 176.409 174.600 -0.063 0.000 1.008 175 S CA -0.195 57.970 58.200 -0.058 0.000 0.928 175 S CB -0.368 62.816 63.200 -0.028 0.000 0.781 175 S HN 0.445 nan 8.310 nan 0.000 0.518 176 I N 1.998 122.529 120.570 -0.066 0.000 2.272 176 I HA 0.366 4.536 4.170 -0.000 0.000 0.235 176 I C 1.321 177.364 176.117 -0.123 0.000 1.071 176 I CA 0.816 62.082 61.300 -0.056 0.000 1.374 176 I CB -1.588 36.403 38.000 -0.015 0.000 1.121 176 I HN 0.465 nan 8.210 nan 0.000 0.420 177 A N 0.622 123.336 122.820 -0.177 0.000 2.594 177 A HA 0.781 5.101 4.320 -0.000 0.000 0.291 177 A C -1.116 176.267 177.584 -0.335 0.000 1.105 177 A CA -0.409 51.419 52.037 -0.348 0.000 0.694 177 A CB 1.996 20.640 19.000 -0.592 0.000 1.291 177 A HN 0.162 nan 8.150 nan 0.000 0.410 178 I N 2.231 122.533 120.570 -0.447 0.000 2.447 178 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 178 I C -2.220 173.621 176.117 -0.459 0.000 1.023 178 I CA -2.004 59.059 61.300 -0.396 0.000 1.083 178 I CB 2.484 40.300 38.000 -0.306 0.000 1.245 178 I HN 0.475 nan 8.210 nan 0.000 0.434 179 P HA 0.185 nan 4.420 nan 0.000 0.274 179 P C -0.189 176.939 177.300 -0.288 0.000 1.231 179 P CA -0.394 62.337 63.100 -0.616 0.000 0.790 179 P CB 1.244 32.366 31.700 -0.963 0.000 0.951 180 K N 0.113 120.416 120.400 -0.162 0.000 2.155 180 K HA 0.083 4.403 4.320 -0.000 0.000 0.203 180 K C 0.350 176.902 176.600 -0.080 0.000 1.052 180 K CA 0.974 57.201 56.287 -0.100 0.000 0.948 180 K CB 0.034 32.499 32.500 -0.058 0.000 0.728 180 K HN 0.290 nan 8.250 nan 0.000 0.448 181 V N 1.719 121.572 119.914 -0.101 0.000 2.760 181 V HA 0.352 4.472 4.120 -0.000 0.000 0.309 181 V C -0.618 175.425 176.094 -0.085 0.000 1.077 181 V CA -0.828 61.432 62.300 -0.066 0.000 0.910 181 V CB 2.238 34.004 31.823 -0.095 0.000 1.008 181 V HN 0.043 nan 8.190 nan 0.000 0.424 182 I N 3.284 123.828 120.570 -0.043 0.000 2.412 182 I HA 0.501 4.671 4.170 -0.000 0.000 0.296 182 I C -0.511 175.539 176.117 -0.111 0.000 0.987 182 I CA -0.429 60.855 61.300 -0.026 0.000 1.180 182 I CB 1.586 39.644 38.000 0.098 0.000 1.340 182 I HN 0.815 nan 8.210 nan 0.000 0.455 183 H N 5.212 124.110 119.070 -0.287 0.000 2.529 183 H HA 0.685 5.240 4.556 -0.000 0.000 0.348 183 H C -0.999 174.210 175.328 -0.198 0.000 1.079 183 H CA -0.356 55.523 56.048 -0.282 0.000 1.198 183 H CB 1.370 30.940 29.762 -0.319 0.000 1.521 183 H HN 0.652 nan 8.280 nan 0.000 0.514 184 S N 3.184 118.722 115.700 -0.270 0.000 2.625 184 S HA 0.217 4.687 4.470 -0.000 0.000 0.271 184 S C -1.078 173.521 174.600 -0.001 0.000 1.161 184 S CA -1.121 56.969 58.200 -0.182 0.000 0.820 184 S CB 1.378 64.101 63.200 -0.796 0.000 1.137 184 S HN 0.769 nan 8.310 nan 0.000 0.470 185 D N 0.347 120.812 120.400 0.109 0.000 2.362 185 D HA 0.020 4.660 4.640 -0.000 0.000 0.238 185 D C -0.021 176.489 176.300 0.350 0.000 1.212 185 D CA -0.328 53.804 54.000 0.219 0.000 0.902 185 D CB 0.265 41.190 40.800 0.209 0.000 1.180 185 D HN 0.664 nan 8.370 nan 0.000 0.445 186 Q N 0.097 119.998 119.800 0.167 0.000 2.292 186 Q HA 0.197 4.537 4.340 -0.000 0.000 0.247 186 Q C 0.723 176.753 176.000 0.050 0.000 0.911 186 Q CA -0.256 55.564 55.803 0.028 0.000 0.948 186 Q CB -0.130 28.517 28.738 -0.151 0.000 1.093 186 Q HN 0.481 nan 8.270 nan 0.000 0.428 187 G N 0.252 109.194 108.800 0.237 0.000 2.491 187 G HA2 0.180 4.140 3.960 -0.000 0.000 0.238 187 G HA3 0.180 4.140 3.960 -0.000 0.000 0.238 187 G C 1.032 175.850 174.900 -0.136 0.000 1.277 187 G CA 0.188 45.308 45.100 0.033 0.000 0.851 187 G HN 0.342 nan 8.290 nan 0.000 0.573 188 A N 2.455 125.150 122.820 -0.207 0.000 1.869 188 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 188 A C 2.872 180.300 177.584 -0.259 0.000 1.203 188 A CA 3.135 55.050 52.037 -0.203 0.000 0.638 188 A CB -1.103 17.779 19.000 -0.197 0.000 0.831 188 A HN 1.609 nan 8.150 nan 0.000 0.450 189 A N -1.250 121.296 122.820 -0.456 0.000 1.948 189 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 189 A C 1.908 179.204 177.584 -0.480 0.000 1.177 189 A CA 1.973 53.699 52.037 -0.518 0.000 0.636 189 A CB -0.823 17.753 19.000 -0.707 0.000 0.815 189 A HN 0.545 nan 8.150 nan 0.000 0.449 190 F N 0.566 120.391 119.950 -0.208 0.000 2.293 190 F HA -0.018 4.509 4.527 0.000 0.000 0.297 190 F C 2.562 178.468 175.800 0.175 0.000 1.089 190 F CA 1.453 59.333 58.000 -0.201 0.000 1.377 190 F CB -1.179 37.856 39.000 0.059 0.000 1.051 190 F HN 0.264 nan 8.300 nan 0.000 0.511 191 T N -2.199 112.465 114.554 0.183 0.000 3.100 191 T HA 0.067 4.417 4.350 -0.000 0.000 0.253 191 T C 0.991 175.737 174.700 0.077 0.000 1.118 191 T CA 0.275 62.400 62.100 0.041 0.000 1.058 191 T CB -0.835 67.910 68.868 -0.205 0.000 0.953 191 T HN 0.192 nan 8.240 nan 0.000 0.515 192 S N 1.493 117.250 115.700 0.095 0.000 2.572 192 S HA 0.143 4.613 4.470 -0.000 0.000 0.267 192 S C 1.369 176.064 174.600 0.158 0.000 1.361 192 S CA -0.218 58.036 58.200 0.090 0.000 1.009 192 S CB 0.831 64.070 63.200 0.065 0.000 0.888 192 S HN 0.235 nan 8.310 nan 0.000 0.553 193 S N 1.981 117.745 115.700 0.107 0.000 2.338 193 S HA -0.104 4.366 4.470 -0.000 0.000 0.218 193 S C 2.129 176.812 174.600 0.139 0.000 1.032 193 S CA 1.420 59.684 58.200 0.107 0.000 0.999 193 S CB -1.401 61.837 63.200 0.064 0.000 0.905 193 S HN 0.917 nan 8.310 nan 0.000 0.439 194 T N 2.123 116.754 114.554 0.129 0.000 2.635 194 T HA -0.260 4.090 4.350 -0.000 0.000 0.265 194 T C 1.418 176.261 174.700 0.239 0.000 1.058 194 T CA 2.024 64.216 62.100 0.154 0.000 1.162 194 T CB -0.734 68.209 68.868 0.126 0.000 0.859 194 T HN 0.358 nan 8.240 nan 0.000 0.449 195 F N 1.825 121.839 119.950 0.106 0.000 2.206 195 F HA 0.242 4.769 4.527 -0.000 0.000 0.298 195 F C 2.507 178.453 175.800 0.242 0.000 1.090 195 F CA 0.547 58.632 58.000 0.143 0.000 1.323 195 F CB -0.666 38.400 39.000 0.109 0.000 1.028 195 F HN 0.170 nan 8.300 nan 0.000 0.492 196 A N 0.221 123.195 122.820 0.258 0.000 1.930 196 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 196 A C 2.112 179.736 177.584 0.067 0.000 1.175 196 A CA 1.964 54.091 52.037 0.151 0.000 0.627 196 A CB -1.414 17.686 19.000 0.167 0.000 0.815 196 A HN 0.446 nan 8.150 nan 0.000 0.443 197 E N -1.391 118.863 120.200 0.090 0.000 2.028 197 E HA -0.261 4.089 4.350 -0.000 0.000 0.191 197 E C 1.863 178.488 176.600 0.041 0.000 0.988 197 E CA 1.320 57.752 56.400 0.053 0.000 0.799 197 E CB -1.333 28.407 29.700 0.066 0.000 0.755 197 E HN 0.874 nan 8.360 nan 0.000 0.447 198 W N 1.001 122.225 121.300 -0.125 0.000 2.325 198 W HA -0.162 4.498 4.660 0.000 0.000 0.299 198 W C 2.521 178.880 176.519 -0.268 0.000 1.215 198 W CA 2.795 60.030 57.345 -0.183 0.000 1.244 198 W CB -0.020 29.321 29.460 -0.198 0.000 1.140 198 W HN 0.423 nan 8.180 nan 0.000 0.523 199 A N 0.348 123.171 122.820 0.004 0.000 1.840 199 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 199 A C 2.018 179.461 177.584 -0.235 0.000 1.198 199 A CA 1.872 53.824 52.037 -0.142 0.000 0.608 199 A CB -1.159 17.777 19.000 -0.106 0.000 0.839 199 A HN 0.332 nan 8.150 nan 0.000 0.443 200 K N -0.171 120.138 120.400 -0.152 0.000 2.044 200 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 200 K C 1.918 178.409 176.600 -0.182 0.000 1.049 200 K CA 1.919 58.121 56.287 -0.142 0.000 0.927 200 K CB -0.278 32.167 32.500 -0.091 0.000 0.713 200 K HN 0.578 nan 8.250 nan 0.000 0.443 201 E N -0.246 119.827 120.200 -0.212 0.000 2.208 201 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 201 E C 1.652 178.080 176.600 -0.287 0.000 1.014 201 E CA 1.509 57.766 56.400 -0.239 0.000 0.819 201 E CB 0.056 29.587 29.700 -0.283 0.000 0.735 201 E HN 0.320 nan 8.360 nan 0.000 0.469 202 R N -1.565 118.708 120.500 -0.380 0.000 2.397 202 R HA 0.138 4.478 4.340 -0.000 0.000 0.241 202 R C 0.982 177.118 176.300 -0.273 0.000 0.914 202 R CA 0.450 56.323 56.100 -0.379 0.000 1.071 202 R CB 1.075 31.029 30.300 -0.578 0.000 1.116 202 R HN 0.186 nan 8.270 nan 0.000 0.524 203 G N 1.776 110.447 108.800 -0.216 0.000 2.160 203 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.251 203 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.251 203 G C 0.117 174.937 174.900 -0.133 0.000 1.008 203 G CA -0.096 44.914 45.100 -0.149 0.000 0.724 203 G HN 0.260 nan 8.290 nan 0.000 0.514 204 I N 1.552 122.020 120.570 -0.169 0.000 2.396 204 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 204 I C 1.035 177.119 176.117 -0.056 0.000 1.056 204 I CA -0.846 60.383 61.300 -0.118 0.000 1.365 204 I CB 0.648 38.567 38.000 -0.134 0.000 1.407 204 I HN 0.133 nan 8.210 nan 0.000 0.509 205 H N 7.596 126.606 119.070 -0.098 0.000 2.683 205 H HA 0.349 4.905 4.556 -0.000 0.000 0.339 205 H C -0.897 174.377 175.328 -0.090 0.000 1.081 205 H CA -0.124 55.879 56.048 -0.076 0.000 1.432 205 H CB 1.072 30.794 29.762 -0.066 0.000 1.462 205 H HN 0.451 nan 8.280 nan 0.000 0.557 206 L N 4.457 125.599 121.223 -0.135 0.000 2.295 206 L HA 0.312 4.652 4.340 -0.000 0.000 0.285 206 L C 0.321 177.145 176.870 -0.076 0.000 1.035 206 L CA -0.320 54.442 54.840 -0.131 0.000 0.806 206 L CB 1.518 43.490 42.059 -0.145 0.000 1.214 206 L HN 0.600 nan 8.230 nan 0.000 0.426 207 E N 2.263 122.302 120.200 -0.269 0.000 2.288 207 E HA 0.557 4.907 4.350 -0.000 0.000 0.268 207 E C -1.827 174.413 176.600 -0.600 0.000 0.885 207 E CA -0.639 55.633 56.400 -0.214 0.000 0.767 207 E CB 2.066 31.729 29.700 -0.062 0.000 1.220 207 E HN 0.274 nan 8.360 nan 0.000 0.427 208 F N 1.716 121.573 119.950 -0.156 0.000 2.539 208 F HA 0.177 4.704 4.527 -0.000 0.000 0.328 208 F C 0.009 175.688 175.800 -0.203 0.000 1.148 208 F CA -0.838 57.037 58.000 -0.209 0.000 0.940 208 F CB 2.049 41.011 39.000 -0.063 0.000 1.194 208 F HN 0.308 nan 8.300 nan 0.000 0.438 209 S N 1.769 117.416 115.700 -0.087 0.000 2.506 209 S HA 0.142 4.612 4.470 -0.000 0.000 0.291 209 S C 0.328 174.987 174.600 0.099 0.000 1.230 209 S CA -0.664 57.576 58.200 0.066 0.000 1.107 209 S CB -0.355 62.955 63.200 0.184 0.000 0.942 209 S HN 0.722 nan 8.310 nan 0.000 0.502 210 T N 2.823 117.435 114.554 0.098 0.000 2.866 210 T HA 0.222 4.572 4.350 -0.000 0.000 0.293 210 T C -2.459 172.277 174.700 0.059 0.000 1.005 210 T CA -1.259 60.886 62.100 0.074 0.000 1.162 210 T CB -0.682 68.235 68.868 0.082 0.000 0.968 210 T HN 0.488 nan 8.240 nan 0.000 0.530 211 P HA -0.033 nan 4.420 nan 0.000 0.263 211 P C 0.073 177.395 177.300 0.037 0.000 1.168 211 P CA 0.284 63.318 63.100 -0.109 0.000 0.759 211 P CB -0.147 31.477 31.700 -0.126 0.000 0.782 212 Y N -1.428 118.907 120.300 0.058 0.000 4.543 212 Y HA -0.347 4.203 4.550 -0.000 0.000 0.303 212 Y C 1.335 177.266 175.900 0.052 0.000 1.054 212 Y CA 2.050 60.181 58.100 0.051 0.000 1.902 212 Y CB -2.891 35.591 38.460 0.037 0.000 1.052 212 Y HN 0.692 nan 8.280 nan 0.000 0.448 213 H N 0.291 119.464 119.070 0.171 0.000 2.486 213 H HA 0.618 5.174 4.556 -0.000 0.000 0.239 213 H C -2.091 173.302 175.328 0.108 0.000 1.480 213 H CA -1.729 54.394 56.048 0.125 0.000 1.324 213 H CB -0.107 29.721 29.762 0.111 0.000 1.486 213 H HN 0.159 nan 8.280 nan 0.000 0.544 214 P HA 0.189 nan 4.420 nan 0.000 0.268 214 P C -0.354 177.010 177.300 0.106 0.000 1.208 214 P CA 0.036 63.202 63.100 0.111 0.000 0.777 214 P CB 1.360 33.111 31.700 0.085 0.000 0.875 215 Q N 0.690 120.584 119.800 0.156 0.000 2.372 215 Q HA 0.691 5.031 4.340 -0.000 0.000 0.273 215 Q C -1.297 174.683 176.000 -0.033 0.000 1.078 215 Q CA -0.437 55.448 55.803 0.136 0.000 0.806 215 Q CB 1.834 30.747 28.738 0.293 0.000 1.332 215 Q HN 0.473 nan 8.270 nan 0.000 0.435 216 S N 0.515 116.134 115.700 -0.134 0.000 2.656 216 S HA 0.525 4.995 4.470 -0.000 0.000 0.265 216 S C -1.444 173.017 174.600 -0.232 0.000 1.110 216 S CA -0.315 57.656 58.200 -0.381 0.000 0.821 216 S CB 0.611 63.501 63.200 -0.516 0.000 1.099 216 S HN 0.864 nan 8.310 nan 0.000 0.471 217 S N 0.535 116.065 115.700 -0.284 0.000 2.655 217 S HA 0.576 5.046 4.470 -0.000 0.000 0.265 217 S C 1.571 176.068 174.600 -0.172 0.000 1.240 217 S CA 0.002 58.107 58.200 -0.159 0.000 0.986 217 S CB 0.279 63.415 63.200 -0.108 0.000 0.985 217 S HN 1.147 nan 8.310 nan 0.000 0.562 218 G N 0.955 109.687 108.800 -0.114 0.000 2.586 218 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 218 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 218 G C 1.252 176.071 174.900 -0.136 0.000 1.216 218 G CA 1.350 46.386 45.100 -0.106 0.000 0.786 218 G HN 0.809 nan 8.290 nan 0.000 0.583 219 K N -0.407 119.914 120.400 -0.132 0.000 2.052 219 K HA -0.166 4.154 4.320 -0.000 0.000 0.215 219 K C 2.653 179.144 176.600 -0.181 0.000 1.053 219 K CA 1.984 58.188 56.287 -0.139 0.000 0.934 219 K CB -0.382 32.048 32.500 -0.116 0.000 0.717 219 K HN 0.228 nan 8.250 nan 0.000 0.450 220 V N 1.127 120.883 119.914 -0.263 0.000 2.427 220 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 220 V C 2.010 177.933 176.094 -0.284 0.000 1.051 220 V CA 1.797 63.887 62.300 -0.350 0.000 1.048 220 V CB -0.465 30.911 31.823 -0.745 0.000 0.666 220 V HN 0.376 nan 8.190 nan 0.000 0.456 221 E N 0.157 120.206 120.200 -0.251 0.000 2.077 221 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 221 E C 2.520 179.042 176.600 -0.131 0.000 0.989 221 E CA 1.299 57.594 56.400 -0.175 0.000 0.800 221 E CB -0.143 29.473 29.700 -0.140 0.000 0.746 221 E HN 0.563 nan 8.360 nan 0.000 0.452 222 R N 0.532 120.956 120.500 -0.127 0.000 2.073 222 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 222 R C 2.295 178.527 176.300 -0.114 0.000 1.120 222 R CA 0.914 56.951 56.100 -0.106 0.000 0.967 222 R CB -0.113 30.128 30.300 -0.099 0.000 0.862 222 R HN -0.109 nan 8.270 nan 0.000 0.436 223 K N 1.083 121.402 120.400 -0.134 0.000 2.026 223 K HA -0.067 4.253 4.320 -0.000 0.000 0.208 223 K C 1.695 178.219 176.600 -0.128 0.000 1.048 223 K CA 1.345 57.548 56.287 -0.141 0.000 0.929 223 K CB -0.196 32.209 32.500 -0.160 0.000 0.713 223 K HN 0.075 nan 8.250 nan 0.000 0.439 224 N N -0.039 118.588 118.700 -0.121 0.000 2.348 224 N HA -0.147 4.593 4.740 -0.000 0.000 0.185 224 N C 1.574 177.038 175.510 -0.076 0.000 1.019 224 N CA 1.148 54.144 53.050 -0.091 0.000 0.880 224 N CB -0.011 38.425 38.487 -0.085 0.000 0.965 224 N HN 0.222 nan 8.380 nan 0.000 0.437 225 S N 0.828 116.479 115.700 -0.083 0.000 2.341 225 S HA -0.072 4.398 4.470 -0.000 0.000 0.216 225 S C 1.374 175.928 174.600 -0.077 0.000 1.034 225 S CA 0.692 58.850 58.200 -0.070 0.000 0.964 225 S CB -0.135 63.025 63.200 -0.067 0.000 0.882 225 S HN 0.100 nan 8.310 nan 0.000 0.469 226 D N 1.481 121.827 120.400 -0.090 0.000 2.192 226 D HA -0.161 4.479 4.640 -0.000 0.000 0.189 226 D C 1.855 178.092 176.300 -0.104 0.000 1.007 226 D CA 1.775 55.716 54.000 -0.099 0.000 0.859 226 D CB -0.586 40.143 40.800 -0.118 0.000 0.936 226 D HN 0.483 nan 8.370 nan 0.000 0.447 227 I N 0.933 121.436 120.570 -0.111 0.000 2.099 227 I HA -0.324 3.846 4.170 -0.000 0.000 0.239 227 I C 2.864 178.926 176.117 -0.092 0.000 1.066 227 I CA 2.214 63.449 61.300 -0.110 0.000 1.324 227 I CB -0.572 37.365 38.000 -0.106 0.000 1.037 227 I HN 0.048 nan 8.210 nan 0.000 0.401 228 K N 0.857 121.212 120.400 -0.076 0.000 2.089 228 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 228 K C 2.172 178.729 176.600 -0.073 0.000 1.048 228 K CA 2.063 58.310 56.287 -0.066 0.000 0.926 228 K CB -0.989 31.483 32.500 -0.047 0.000 0.714 228 K HN 0.406 nan 8.250 nan 0.000 0.448 229 R N -1.130 119.327 120.500 -0.070 0.000 2.066 229 R HA 0.114 4.454 4.340 -0.000 0.000 0.224 229 R C 2.400 178.657 176.300 -0.072 0.000 1.122 229 R CA 0.797 56.858 56.100 -0.065 0.000 0.974 229 R CB -0.393 29.874 30.300 -0.056 0.000 0.871 229 R HN 0.349 nan 8.270 nan 0.000 0.435 230 L N 1.515 122.689 121.223 -0.081 0.000 2.079 230 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 230 L C 1.917 178.737 176.870 -0.084 0.000 1.081 230 L CA 1.537 56.326 54.840 -0.086 0.000 0.752 230 L CB -0.722 41.271 42.059 -0.110 0.000 0.896 230 L HN 0.121 nan 8.230 nan 0.000 0.433 231 L N -0.289 120.876 121.223 -0.095 0.000 1.994 231 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 231 L C 2.703 179.505 176.870 -0.113 0.000 1.071 231 L CA 2.657 57.431 54.840 -0.110 0.000 0.745 231 L CB -1.396 40.580 42.059 -0.139 0.000 0.892 231 L HN 0.615 nan 8.230 nan 0.000 0.431 232 T N -2.127 112.362 114.554 -0.108 0.000 2.833 232 T HA -0.239 4.111 4.350 -0.000 0.000 0.269 232 T C 1.794 176.455 174.700 -0.066 0.000 1.054 232 T CA 1.426 63.466 62.100 -0.099 0.000 1.135 232 T CB -0.540 68.277 68.868 -0.085 0.000 0.869 232 T HN 0.576 nan 8.240 nan 0.000 0.466 233 K N 1.639 122.007 120.400 -0.053 0.000 2.002 233 K HA -0.001 4.319 4.320 -0.000 0.000 0.209 233 K C 1.653 178.240 176.600 -0.021 0.000 1.048 233 K CA 1.161 57.428 56.287 -0.034 0.000 0.930 233 K CB -0.764 31.716 32.500 -0.032 0.000 0.714 233 K HN 0.357 nan 8.250 nan 0.000 0.438 234 L N 1.944 123.155 121.223 -0.020 0.000 2.922 234 L HA 0.116 4.456 4.340 -0.000 0.000 0.244 234 L C 0.968 177.848 176.870 0.017 0.000 1.324 234 L CA -0.416 54.428 54.840 0.007 0.000 1.172 234 L CB 0.160 42.227 42.059 0.014 0.000 1.545 234 L HN 0.357 nan 8.230 nan 0.000 0.438 235 L N -2.071 119.147 121.223 -0.009 0.000 2.806 235 L HA 0.183 4.523 4.340 -0.000 0.000 0.242 235 L C 1.334 178.208 176.870 0.007 0.000 1.068 235 L CA 0.977 55.806 54.840 -0.019 0.000 0.923 235 L CB 0.557 42.552 42.059 -0.107 0.000 1.364 235 L HN -0.011 nan 8.230 nan 0.000 0.511 236 V N -0.539 119.375 119.914 0.000 0.000 2.788 236 V HA 0.273 4.393 4.120 -0.000 0.000 0.241 236 V C 2.223 178.328 176.094 0.018 0.000 1.083 236 V CA 1.313 63.618 62.300 0.009 0.000 1.103 236 V CB 0.242 32.063 31.823 -0.003 0.000 0.800 236 V HN 0.443 nan 8.190 nan 0.000 0.476 237 G N 0.731 109.540 108.800 0.015 0.000 2.440 237 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 237 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 237 G C 0.995 175.913 174.900 0.031 0.000 1.154 237 G CA 0.313 45.424 45.100 0.019 0.000 0.767 237 G HN 0.477 nan 8.290 nan 0.000 0.552 238 R N 0.517 121.044 120.500 0.044 0.000 2.435 238 R HA 0.271 4.611 4.340 -0.000 0.000 0.308 238 R C -2.037 174.317 176.300 0.090 0.000 0.975 238 R CA -1.655 54.483 56.100 0.063 0.000 0.867 238 R CB 2.633 32.973 30.300 0.067 0.000 1.171 238 R HN 0.142 nan 8.270 nan 0.000 0.470 239 P HA -0.071 nan 4.420 nan 0.000 0.208 239 P C 0.982 178.379 177.300 0.161 0.000 1.100 239 P CA 0.828 63.985 63.100 0.095 0.000 0.673 239 P CB -0.053 31.689 31.700 0.071 0.000 0.690 240 T N -1.046 113.606 114.554 0.162 0.000 3.144 240 T HA 0.086 4.436 4.350 -0.000 0.000 0.249 240 T C 0.447 175.283 174.700 0.228 0.000 1.089 240 T CA 0.015 62.257 62.100 0.236 0.000 0.989 240 T CB -0.774 68.187 68.868 0.155 0.000 0.992 240 T HN -0.059 nan 8.240 nan 0.000 0.540 241 K N 2.345 122.847 120.400 0.170 0.000 2.360 241 K HA 0.199 4.519 4.320 -0.000 0.000 0.235 241 K C 0.639 177.324 176.600 0.141 0.000 1.077 241 K CA -0.504 55.831 56.287 0.079 0.000 1.035 241 K CB 0.098 32.629 32.500 0.051 0.000 1.623 241 K HN 0.560 nan 8.250 nan 0.000 0.462 242 W N 0.729 122.085 121.300 0.093 0.000 2.699 242 W HA -0.018 4.642 4.660 0.000 0.000 0.265 242 W C 1.360 177.924 176.519 0.074 0.000 1.210 242 W CA -0.230 57.155 57.345 0.067 0.000 1.414 242 W CB -0.957 28.532 29.460 0.048 0.000 1.043 242 W HN 0.367 nan 8.180 nan 0.000 0.599 243 Y N 3.565 123.473 120.300 -0.652 0.000 2.038 243 Y HA -0.384 4.167 4.550 0.002 0.000 0.266 243 Y C 2.131 177.909 175.900 -0.204 0.000 1.220 243 Y CA 2.993 60.742 58.100 -0.585 0.000 1.107 243 Y CB -0.777 37.297 38.460 -0.642 0.000 0.932 243 Y HN -0.110 nan 8.280 nan 0.000 0.500 244 D N -0.145 120.277 120.400 0.036 0.000 2.311 244 D HA -0.171 4.469 4.640 -0.000 0.000 0.212 244 D C 1.829 178.114 176.300 -0.026 0.000 0.972 244 D CA 1.574 55.595 54.000 0.036 0.000 0.887 244 D CB -0.116 40.730 40.800 0.077 0.000 0.915 244 D HN 0.440 nan 8.370 nan 0.000 0.497 245 L N -0.232 120.986 121.223 -0.008 0.000 2.556 245 L HA 0.092 4.432 4.340 -0.000 0.000 0.226 245 L C 2.246 179.112 176.870 -0.006 0.000 1.089 245 L CA -0.008 54.844 54.840 0.020 0.000 0.864 245 L CB 0.179 42.280 42.059 0.071 0.000 1.067 245 L HN -0.110 nan 8.230 nan 0.000 0.477 246 L N 0.515 121.717 121.223 -0.035 0.000 2.064 246 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 246 L C -0.394 176.426 176.870 -0.083 0.000 1.077 246 L CA 1.904 56.710 54.840 -0.056 0.000 0.766 246 L CB -1.472 40.518 42.059 -0.115 0.000 0.890 246 L HN 0.245 nan 8.230 nan 0.000 0.435 247 P HA -0.136 nan 4.420 nan 0.000 0.215 247 P C 1.808 179.091 177.300 -0.029 0.000 1.153 247 P CA 1.270 64.341 63.100 -0.047 0.000 0.853 247 P CB -0.002 31.684 31.700 -0.023 0.000 0.788 248 V N -0.917 118.988 119.914 -0.015 0.000 2.358 248 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 248 V C 2.456 178.507 176.094 -0.072 0.000 1.047 248 V CA 1.547 63.849 62.300 0.005 0.000 1.035 248 V CB -1.575 30.273 31.823 0.042 0.000 0.658 248 V HN -0.046 nan 8.190 nan 0.000 0.452 249 V N 0.191 120.052 119.914 -0.088 0.000 2.231 249 V HA -0.410 3.710 4.120 -0.000 0.000 0.248 249 V C 2.578 178.549 176.094 -0.205 0.000 1.054 249 V CA 2.691 64.906 62.300 -0.142 0.000 1.015 249 V CB -0.841 30.925 31.823 -0.095 0.000 0.638 249 V HN 0.603 nan 8.190 nan 0.000 0.444 250 Q N -0.690 119.004 119.800 -0.176 0.000 2.135 250 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 250 Q C 2.197 178.037 176.000 -0.266 0.000 0.981 250 Q CA 1.874 57.540 55.803 -0.230 0.000 0.856 250 Q CB -0.179 28.454 28.738 -0.175 0.000 0.902 250 Q HN 0.628 nan 8.270 nan 0.000 0.425 251 L N -0.329 120.792 121.223 -0.171 0.000 2.044 251 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 251 L C 2.484 179.206 176.870 -0.247 0.000 1.075 251 L CA 1.009 55.785 54.840 -0.106 0.000 0.747 251 L CB -0.549 41.542 42.059 0.054 0.000 0.903 251 L HN 0.325 nan 8.230 nan 0.000 0.435 252 A N 0.150 122.664 122.820 -0.511 0.000 1.859 252 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 252 A C 2.212 179.466 177.584 -0.550 0.000 1.198 252 A CA 1.942 53.384 52.037 -0.992 0.000 0.629 252 A CB -1.073 17.328 19.000 -0.999 0.000 0.830 252 A HN 0.370 nan 8.150 nan 0.000 0.446 253 L N -0.326 120.642 121.223 -0.425 0.000 2.051 253 L HA -0.265 4.075 4.340 -0.000 0.000 0.214 253 L C 1.969 178.593 176.870 -0.410 0.000 1.076 253 L CA 1.619 56.237 54.840 -0.370 0.000 0.758 253 L CB -0.542 41.303 42.059 -0.358 0.000 0.890 253 L HN 0.454 nan 8.230 nan 0.000 0.433 254 N N -0.927 117.479 118.700 -0.490 0.000 2.422 254 N HA -0.044 4.696 4.740 -0.000 0.000 0.181 254 N C 1.090 176.453 175.510 -0.245 0.000 1.080 254 N CA 0.515 53.196 53.050 -0.615 0.000 0.893 254 N CB -0.005 37.816 38.487 -1.110 0.000 0.973 254 N HN 0.380 nan 8.380 nan 0.000 0.456 255 N N -0.010 118.598 118.700 -0.152 0.000 2.220 255 N HA 0.016 4.756 4.740 -0.000 0.000 0.195 255 N C -0.005 175.524 175.510 0.033 0.000 1.123 255 N CA 0.130 53.186 53.050 0.010 0.000 0.874 255 N CB 0.498 39.074 38.487 0.148 0.000 0.995 255 N HN -0.030 nan 8.380 nan 0.000 0.498 256 T N 1.273 115.781 114.554 -0.076 0.000 2.946 256 T HA -0.124 4.226 4.350 -0.000 0.000 0.312 256 T C -0.292 174.439 174.700 0.052 0.000 1.066 256 T CA 0.427 62.509 62.100 -0.031 0.000 1.138 256 T CB 0.063 68.859 68.868 -0.119 0.000 1.014 256 T HN 0.076 nan 8.240 nan 0.000 0.544 257 Y N 3.197 123.476 120.300 -0.034 0.000 2.309 257 Y HA 0.402 4.952 4.550 -0.000 0.000 0.327 257 Y C 0.434 176.309 175.900 -0.041 0.000 1.172 257 Y CA -0.534 57.551 58.100 -0.025 0.000 1.280 257 Y CB 0.833 39.280 38.460 -0.022 0.000 1.234 257 Y HN 0.507 nan 8.280 nan 0.000 0.512 258 S N 7.433 122.730 115.700 -0.672 0.000 2.442 258 S HA 0.408 4.878 4.470 -0.000 0.000 0.297 258 S C -2.012 172.126 174.600 -0.771 0.000 1.131 258 S CA -1.728 56.146 58.200 -0.542 0.000 1.092 258 S CB 1.160 64.172 63.200 -0.313 0.000 0.998 258 S HN 0.625 nan 8.310 nan 0.000 0.478 259 P HA -0.122 nan 4.420 nan 0.000 0.208 259 P C 1.639 178.821 177.300 -0.197 0.000 1.195 259 P CA 1.024 63.994 63.100 -0.216 0.000 0.927 259 P CB -0.118 31.525 31.700 -0.095 0.000 0.778 260 V N -1.400 118.426 119.914 -0.147 0.000 2.282 260 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 260 V C 1.286 177.319 176.094 -0.101 0.000 1.057 260 V CA 1.614 63.853 62.300 -0.103 0.000 1.032 260 V CB -1.320 30.454 31.823 -0.082 0.000 0.645 260 V HN 0.022 nan 8.190 nan 0.000 0.447 261 L N 0.122 121.270 121.223 -0.125 0.000 2.305 261 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 261 L C 0.595 177.321 176.870 -0.240 0.000 1.013 261 L CA -0.042 54.746 54.840 -0.087 0.000 0.819 261 L CB 1.061 43.133 42.059 0.022 0.000 1.227 261 L HN 0.048 nan 8.230 nan 0.000 0.417 262 K N 3.342 123.539 120.400 -0.337 0.000 2.989 262 K HA 0.300 4.620 4.320 -0.000 0.000 0.264 262 K C -0.967 175.212 176.600 -0.702 0.000 1.228 262 K CA 0.449 56.415 56.287 -0.535 0.000 1.186 262 K CB -1.117 31.208 32.500 -0.292 0.000 1.409 262 K HN 0.491 nan 8.250 nan 0.000 0.271 263 Y N -1.163 119.017 120.300 -0.200 0.000 2.552 263 Y HA 0.323 4.873 4.550 -0.000 0.000 0.337 263 Y C 0.701 176.554 175.900 -0.079 0.000 1.094 263 Y CA -1.413 56.658 58.100 -0.048 0.000 1.028 263 Y CB 1.825 40.271 38.460 -0.023 0.000 1.321 263 Y HN 0.235 nan 8.280 nan 0.000 0.456 264 T N -0.779 113.898 114.554 0.206 0.000 2.868 264 T HA 0.223 4.573 4.350 -0.000 0.000 0.292 264 T C -2.146 172.602 174.700 0.081 0.000 1.028 264 T CA -1.664 60.504 62.100 0.113 0.000 1.059 264 T CB 1.333 70.293 68.868 0.153 0.000 0.991 264 T HN 0.288 nan 8.240 nan 0.000 0.531 265 P HA -0.201 nan 4.420 nan 0.000 0.215 265 P C 1.321 178.720 177.300 0.164 0.000 1.163 265 P CA 1.601 64.722 63.100 0.034 0.000 0.894 265 P CB -0.236 31.369 31.700 -0.158 0.000 0.791 266 H N -1.031 118.109 119.070 0.117 0.000 2.518 266 H HA -0.112 4.444 4.556 -0.000 0.000 0.292 266 H C 1.973 177.357 175.328 0.093 0.000 1.068 266 H CA 1.359 57.514 56.048 0.179 0.000 1.275 266 H CB 0.034 29.936 29.762 0.233 0.000 1.375 266 H HN 0.187 nan 8.280 nan 0.000 0.563 267 Q N -0.547 119.391 119.800 0.230 0.000 2.226 267 Q HA 0.028 4.368 4.340 -0.000 0.000 0.199 267 Q C 2.260 178.252 176.000 -0.014 0.000 0.945 267 Q CA 0.774 56.670 55.803 0.157 0.000 0.861 267 Q CB 0.345 29.198 28.738 0.191 0.000 0.953 267 Q HN 0.461 nan 8.270 nan 0.000 0.490 268 L N 0.195 121.386 121.223 -0.053 0.000 2.093 268 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 268 L C 2.164 178.918 176.870 -0.193 0.000 1.085 268 L CA 0.460 55.222 54.840 -0.130 0.000 0.755 268 L CB -0.253 41.749 42.059 -0.095 0.000 0.904 268 L HN 0.236 nan 8.230 nan 0.000 0.435 269 L N -0.903 120.134 121.223 -0.310 0.000 2.044 269 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 269 L C 1.921 178.532 176.870 -0.432 0.000 1.075 269 L CA 1.923 56.417 54.840 -0.577 0.000 0.747 269 L CB -0.337 41.026 42.059 -1.159 0.000 0.903 269 L HN 0.084 nan 8.230 nan 0.000 0.435 270 F N -1.570 118.293 119.950 -0.144 0.000 2.717 270 F HA 0.333 4.859 4.527 -0.000 0.000 0.297 270 F C 1.714 177.487 175.800 -0.045 0.000 1.113 270 F CA 0.189 58.122 58.000 -0.111 0.000 1.319 270 F CB 0.165 39.049 39.000 -0.194 0.000 1.097 270 F HN 0.163 nan 8.300 nan 0.000 0.595 271 G N 2.095 110.958 108.800 0.106 0.000 2.143 271 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 271 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 271 G C -0.182 174.768 174.900 0.083 0.000 0.991 271 G CA 0.490 45.616 45.100 0.045 0.000 0.689 271 G HN 0.383 nan 8.290 nan 0.000 0.522 272 I N -4.457 116.213 120.570 0.167 0.000 3.195 272 I HA 0.697 4.867 4.170 -0.000 0.000 0.313 272 I C -0.680 175.595 176.117 0.264 0.000 1.237 272 I CA -2.143 59.264 61.300 0.178 0.000 0.963 272 I CB 0.935 39.028 38.000 0.155 0.000 1.278 272 I HN -0.158 nan 8.210 nan 0.000 0.460 273 D N 2.009 122.526 120.400 0.195 0.000 2.424 273 D HA 0.117 4.757 4.640 -0.000 0.000 0.244 273 D C 0.132 176.512 176.300 0.134 0.000 1.134 273 D CA 0.374 54.471 54.000 0.161 0.000 0.881 273 D CB 1.226 42.083 40.800 0.095 0.000 1.191 273 D HN 0.691 nan 8.370 nan 0.000 0.445 274 S N 1.848 117.482 115.700 -0.110 0.000 2.563 274 S HA -0.060 4.410 4.470 -0.000 0.000 0.284 274 S C 1.092 175.605 174.600 -0.145 0.000 1.331 274 S CA -0.300 57.581 58.200 -0.532 0.000 1.047 274 S CB 0.293 63.080 63.200 -0.688 0.000 0.859 274 S HN 0.296 nan 8.310 nan 0.000 0.514 275 N N 1.751 120.405 118.700 -0.077 0.000 2.398 275 N HA 0.042 4.782 4.740 -0.000 0.000 0.188 275 N C -0.257 175.229 175.510 -0.039 0.000 1.122 275 N CA 0.421 53.459 53.050 -0.019 0.000 0.866 275 N CB 0.312 38.815 38.487 0.027 0.000 0.970 275 N HN 0.750 nan 8.380 nan 0.000 0.462 276 T N -1.061 113.452 114.554 -0.068 0.000 3.209 276 T HA 0.390 4.740 4.350 -0.000 0.000 0.366 276 T C -3.030 171.621 174.700 -0.082 0.000 1.293 276 T CA -1.828 60.227 62.100 -0.075 0.000 1.417 276 T CB 1.951 70.811 68.868 -0.012 0.000 1.013 276 T HN -0.191 nan 8.240 nan 0.000 0.572 277 P HA 0.619 nan 4.420 nan 0.000 0.274 277 P C -0.894 176.321 177.300 -0.142 0.000 1.237 277 P CA -0.479 62.585 63.100 -0.061 0.000 0.793 277 P CB 0.544 32.209 31.700 -0.057 0.000 0.977 278 F N 0.000 119.927 119.950 -0.039 0.000 2.286 278 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 278 F CA 0.000 57.979 58.000 -0.036 0.000 1.383 278 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 278 F HN 0.000 nan 8.300 nan 0.000 0.574