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 3l2v_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 0.004 0.000 0.868 116 D CB 0.000 40.803 40.800 0.005 0.000 0.688 117 R N 1.218 121.718 120.500 0.001 0.000 2.265 117 R HA 0.636 4.975 4.340 -0.000 0.000 0.314 117 R C -1.867 174.435 176.300 0.003 0.000 1.053 117 R CA -1.039 55.062 56.100 0.000 0.000 0.931 117 R CB -0.781 29.517 30.300 -0.004 0.000 1.024 117 R HN 0.313 nan 8.270 nan 0.000 0.457 118 P HA 0.043 nan 4.420 nan 0.000 0.269 118 P C -0.763 176.540 177.300 0.005 0.000 1.209 118 P CA -0.349 62.755 63.100 0.006 0.000 0.776 118 P CB 0.720 32.424 31.700 0.006 0.000 0.876 119 Q N 1.484 121.290 119.800 0.009 0.000 2.373 119 Q HA 0.181 4.520 4.340 -0.000 0.000 0.255 119 Q C -0.280 175.718 176.000 -0.004 0.000 0.980 119 Q CA 0.008 55.817 55.803 0.010 0.000 0.882 119 Q CB 0.572 29.325 28.738 0.025 0.000 1.249 119 Q HN 0.298 nan 8.270 nan 0.000 0.438 120 K N 3.001 123.394 120.400 -0.011 0.000 2.480 120 K HA 0.497 4.817 4.320 -0.000 0.000 0.258 120 K C -2.708 173.844 176.600 -0.080 0.000 0.990 120 K CA -2.107 54.153 56.287 -0.045 0.000 0.857 120 K CB 1.482 33.962 32.500 -0.033 0.000 1.384 120 K HN 0.422 nan 8.250 nan 0.000 0.446 121 P HA 0.181 nan 4.420 nan 0.000 0.271 121 P C -0.454 176.610 177.300 -0.393 0.000 1.216 121 P CA 0.215 63.063 63.100 -0.419 0.000 0.771 121 P CB 0.009 31.234 31.700 -0.791 0.000 0.864 122 F N -0.803 119.204 119.950 0.095 0.000 2.411 122 F HA -0.251 4.276 4.527 -0.000 0.000 0.393 122 F C 1.193 176.888 175.800 -0.174 0.000 0.576 122 F CA 0.154 58.090 58.000 -0.108 0.000 1.609 122 F CB -1.718 37.201 39.000 -0.135 0.000 2.186 122 F HN 0.267 nan 8.300 nan 0.000 0.274 123 D N 0.869 121.303 120.400 0.057 0.000 2.178 123 D HA -0.010 4.630 4.640 -0.000 0.000 0.202 123 D C 0.852 177.131 176.300 -0.035 0.000 0.974 123 D CA 1.751 55.754 54.000 0.004 0.000 0.841 123 D CB 0.153 40.961 40.800 0.014 0.000 0.953 123 D HN 0.407 nan 8.370 nan 0.000 0.478 124 K N -0.636 119.765 120.400 0.002 0.000 2.570 124 K HA 0.190 4.510 4.320 -0.000 0.000 0.256 124 K C -1.914 174.773 176.600 0.145 0.000 0.939 124 K CA -0.537 55.707 56.287 -0.072 0.000 0.833 124 K CB 1.007 33.395 32.500 -0.185 0.000 1.318 124 K HN -0.313 nan 8.250 nan 0.000 0.433 125 F N 3.882 123.706 119.950 -0.209 0.000 2.449 125 F HA 0.482 5.009 4.527 -0.000 0.000 0.342 125 F C -0.597 175.062 175.800 -0.234 0.000 1.127 125 F CA -1.152 56.796 58.000 -0.087 0.000 0.975 125 F CB 0.906 39.907 39.000 0.003 0.000 1.146 125 F HN 0.325 nan 8.300 nan 0.000 0.444 126 F N 5.038 125.093 119.950 0.175 0.000 2.410 126 F HA 0.542 5.069 4.527 -0.001 0.000 0.349 126 F C 0.441 176.246 175.800 0.009 0.000 1.117 126 F CA -0.790 57.256 58.000 0.077 0.000 1.104 126 F CB 0.913 39.924 39.000 0.018 0.000 1.122 126 F HN 0.267 nan 8.300 nan 0.000 0.483 127 I N -0.205 120.408 120.570 0.071 0.000 2.646 127 I HA 0.859 5.028 4.170 -0.000 0.000 0.299 127 I C -1.446 174.587 176.117 -0.140 0.000 1.036 127 I CA -0.616 60.623 61.300 -0.102 0.000 1.074 127 I CB 2.321 40.151 38.000 -0.284 0.000 1.258 127 I HN 0.402 nan 8.210 nan 0.000 0.430 128 D N 2.417 122.784 120.400 -0.054 0.000 2.653 128 D HA 0.436 5.076 4.640 -0.000 0.000 0.258 128 D C -1.975 174.358 176.300 0.056 0.000 1.252 128 D CA -0.328 53.735 54.000 0.104 0.000 0.777 128 D CB 1.846 42.725 40.800 0.132 0.000 1.339 128 D HN 0.544 nan 8.370 nan 0.000 0.422 129 Y N 0.833 121.281 120.300 0.247 0.000 2.330 129 Y HA 0.551 5.101 4.550 0.000 0.000 0.336 129 Y C 0.057 176.051 175.900 0.158 0.000 1.036 129 Y CA -0.606 57.609 58.100 0.191 0.000 1.125 129 Y CB 1.279 39.814 38.460 0.124 0.000 1.194 129 Y HN 0.198 nan 8.280 nan 0.000 0.469 130 I N 3.308 124.067 120.570 0.315 0.000 2.359 130 I HA 0.715 4.885 4.170 -0.000 0.000 0.294 130 I C 0.362 176.598 176.117 0.198 0.000 0.987 130 I CA -0.046 61.361 61.300 0.178 0.000 1.225 130 I CB 1.290 39.316 38.000 0.043 0.000 1.366 130 I HN 0.798 nan 8.210 nan 0.000 0.466 131 G N 6.018 114.871 108.800 0.087 0.000 2.352 131 G HA2 0.226 4.185 3.960 -0.000 0.000 0.302 131 G HA3 0.226 4.185 3.960 -0.000 0.000 0.302 131 G C -3.291 171.544 174.900 -0.108 0.000 1.370 131 G CA -0.937 44.052 45.100 -0.185 0.000 0.918 131 G HN 0.348 nan 8.290 nan 0.000 0.610 132 P HA 0.663 nan 4.420 nan 0.000 0.277 132 P C -0.264 176.789 177.300 -0.412 0.000 1.240 132 P CA -0.513 62.132 63.100 -0.759 0.000 0.798 132 P CB 0.839 32.267 31.700 -0.453 0.000 0.979 133 L N 1.831 122.816 121.223 -0.396 0.000 2.303 133 L HA 0.555 4.894 4.340 -0.000 0.000 0.266 133 L C -2.313 174.522 176.870 -0.057 0.000 1.011 133 L CA -2.807 51.864 54.840 -0.281 0.000 0.818 133 L CB 1.097 42.807 42.059 -0.582 0.000 1.326 133 L HN 0.139 nan 8.230 nan 0.000 0.435 134 P HA 0.044 nan 4.420 nan 0.000 0.261 134 P C -2.475 175.049 177.300 0.373 0.000 1.173 134 P CA -0.505 62.690 63.100 0.158 0.000 0.760 134 P CB -0.282 31.513 31.700 0.159 0.000 0.783 135 P HA 0.044 nan 4.420 nan 0.000 0.263 135 P C -0.330 177.083 177.300 0.188 0.000 1.195 135 P CA 0.551 63.797 63.100 0.244 0.000 0.762 135 P CB 0.475 32.248 31.700 0.121 0.000 0.799 136 S N 3.018 118.755 115.700 0.061 0.000 2.561 136 S HA 0.171 4.641 4.470 -0.000 0.000 0.303 136 S C -0.134 174.347 174.600 -0.198 0.000 1.110 136 S CA -0.381 57.656 58.200 -0.273 0.000 1.034 136 S CB 0.165 62.776 63.200 -0.982 0.000 1.010 136 S HN 0.451 nan 8.310 nan 0.000 0.482 137 Q N 2.443 122.136 119.800 -0.179 0.000 2.461 137 Q HA -0.224 4.116 4.340 -0.000 0.000 0.264 137 Q C 0.893 176.931 176.000 0.063 0.000 1.085 137 Q CA 1.210 56.919 55.803 -0.155 0.000 1.006 137 Q CB -2.296 26.130 28.738 -0.520 0.000 1.437 137 Q HN 1.812 nan 8.270 nan 0.000 0.514 138 G N -1.211 107.615 108.800 0.044 0.000 2.153 138 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.252 138 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.252 138 G C -0.185 174.699 174.900 -0.027 0.000 0.994 138 G CA 0.707 45.812 45.100 0.007 0.000 0.698 138 G HN 0.436 nan 8.290 nan 0.000 0.521 139 Y N -1.712 118.629 120.300 0.069 0.000 2.453 139 Y HA 0.700 5.250 4.550 -0.000 0.000 0.326 139 Y C 1.421 177.536 175.900 0.358 0.000 1.186 139 Y CA -0.801 57.430 58.100 0.218 0.000 1.200 139 Y CB 1.544 40.161 38.460 0.261 0.000 1.247 139 Y HN -0.052 nan 8.280 nan 0.000 0.482 140 L N 0.040 121.590 121.223 0.545 0.000 3.154 140 L HA 0.265 4.605 4.340 -0.000 0.000 0.280 140 L C -1.178 175.685 176.870 -0.011 0.000 1.134 140 L CA -0.028 54.977 54.840 0.275 0.000 1.037 140 L CB 0.720 42.845 42.059 0.109 0.000 1.571 140 L HN 0.536 nan 8.230 nan 0.000 0.576 141 Y N -0.673 119.834 120.300 0.345 0.000 2.545 141 Y HA 0.604 5.153 4.550 -0.001 0.000 0.348 141 Y C -0.397 175.715 175.900 0.352 0.000 1.002 141 Y CA -1.062 57.190 58.100 0.253 0.000 1.039 141 Y CB 2.250 40.816 38.460 0.177 0.000 1.271 141 Y HN -0.457 nan 8.280 nan 0.000 0.467 142 V N 3.684 123.845 119.914 0.411 0.000 2.444 142 V HA 0.304 4.424 4.120 -0.000 0.000 0.294 142 V C -0.910 175.358 176.094 0.290 0.000 1.022 142 V CA -0.768 61.722 62.300 0.317 0.000 0.850 142 V CB 1.577 33.471 31.823 0.119 0.000 0.992 142 V HN 0.521 nan 8.190 nan 0.000 0.426 143 L N 7.103 128.451 121.223 0.208 0.000 2.281 143 L HA 0.573 4.913 4.340 -0.000 0.000 0.285 143 L C -0.329 176.571 176.870 0.051 0.000 1.074 143 L CA 0.417 55.194 54.840 -0.106 0.000 0.817 143 L CB 1.318 43.258 42.059 -0.198 0.000 1.168 143 L HN 0.439 nan 8.230 nan 0.000 0.434 144 V N 6.349 126.261 119.914 -0.004 0.000 2.370 144 V HA 0.463 4.582 4.120 -0.000 0.000 0.283 144 V C -0.394 175.739 176.094 0.065 0.000 1.023 144 V CA -0.586 61.744 62.300 0.050 0.000 0.857 144 V CB 1.665 33.502 31.823 0.025 0.000 0.985 144 V HN 0.546 nan 8.190 nan 0.000 0.443 145 V N 6.153 126.152 119.914 0.142 0.000 2.376 145 V HA 0.476 4.596 4.120 -0.000 0.000 0.287 145 V C -0.244 175.946 176.094 0.161 0.000 1.015 145 V CA -0.559 61.823 62.300 0.136 0.000 0.834 145 V CB 1.800 33.708 31.823 0.141 0.000 1.001 145 V HN 0.593 nan 8.190 nan 0.000 0.428 146 V N 3.235 123.215 119.914 0.110 0.000 2.459 146 V HA 0.387 4.507 4.120 -0.000 0.000 0.295 146 V C -0.202 175.988 176.094 0.161 0.000 1.029 146 V CA -0.686 61.675 62.300 0.103 0.000 0.874 146 V CB 2.046 33.915 31.823 0.077 0.000 0.985 146 V HN 0.948 nan 8.190 nan 0.000 0.438 147 D N 3.441 123.943 120.400 0.170 0.000 2.343 147 D HA 0.332 4.972 4.640 -0.000 0.000 0.255 147 D C 1.398 177.876 176.300 0.297 0.000 1.187 147 D CA 0.593 54.769 54.000 0.293 0.000 0.875 147 D CB 1.770 42.794 40.800 0.373 0.000 1.136 147 D HN 0.587 nan 8.370 nan 0.000 0.469 148 G N 3.821 112.855 108.800 0.390 0.000 2.505 148 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 148 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 148 G C 1.223 176.258 174.900 0.225 0.000 1.145 148 G CA 0.749 46.103 45.100 0.424 0.000 0.761 148 G HN 0.560 nan 8.290 nan 0.000 0.571 149 M N 0.960 120.646 119.600 0.143 0.000 2.299 149 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 149 M C 2.775 179.096 176.300 0.036 0.000 1.095 149 M CA 2.110 57.450 55.300 0.067 0.000 1.165 149 M CB -0.628 31.985 32.600 0.021 0.000 1.349 149 M HN 0.372 nan 8.290 nan 0.000 0.446 150 T N -2.780 111.785 114.554 0.018 0.000 2.978 150 T HA 0.193 4.543 4.350 -0.000 0.000 0.262 150 T C 1.494 176.209 174.700 0.024 0.000 1.063 150 T CA 1.225 63.322 62.100 -0.005 0.000 1.140 150 T CB -0.354 68.476 68.868 -0.063 0.000 0.886 150 T HN 0.636 nan 8.240 nan 0.000 0.470 151 G N 0.854 109.680 108.800 0.044 0.000 2.157 151 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 151 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 151 G C -0.106 174.758 174.900 -0.060 0.000 0.979 151 G CA -0.071 45.029 45.100 -0.001 0.000 0.650 151 G HN 0.635 nan 8.290 nan 0.000 0.529 152 F N 2.296 122.121 119.950 -0.208 0.000 2.529 152 F HA 0.511 5.038 4.527 -0.000 0.000 0.365 152 F C 0.804 176.298 175.800 -0.511 0.000 1.102 152 F CA 1.111 58.868 58.000 -0.404 0.000 1.271 152 F CB 0.950 39.630 39.000 -0.533 0.000 1.120 152 F HN 0.017 nan 8.300 nan 0.000 0.579 153 T N 5.882 119.834 114.554 -1.004 0.000 2.824 153 T HA 0.277 4.627 4.350 -0.000 0.000 0.282 153 T C -0.991 173.269 174.700 -0.734 0.000 0.993 153 T CA -0.442 61.289 62.100 -0.615 0.000 0.967 153 T CB 0.788 69.394 68.868 -0.436 0.000 0.960 153 T HN 0.432 nan 8.240 nan 0.000 0.441 154 W N 3.140 124.379 121.300 -0.102 0.000 2.606 154 W HA 0.622 5.281 4.660 -0.001 0.000 0.332 154 W C -0.908 175.520 176.519 -0.152 0.000 1.052 154 W CA -0.936 56.351 57.345 -0.097 0.000 1.223 154 W CB 1.332 30.867 29.460 0.124 0.000 1.383 154 W HN 0.288 nan 8.180 nan 0.000 0.524 155 L N 3.155 124.292 121.223 -0.143 0.000 2.356 155 L HA 0.429 4.769 4.340 -0.000 0.000 0.277 155 L C -1.430 175.228 176.870 -0.354 0.000 0.996 155 L CA -0.967 53.789 54.840 -0.139 0.000 0.822 155 L CB 1.408 43.394 42.059 -0.121 0.000 1.256 155 L HN 0.301 nan 8.230 nan 0.000 0.413 156 Y N 3.347 123.703 120.300 0.093 0.000 2.338 156 Y HA 0.402 4.952 4.550 -0.001 0.000 0.333 156 Y C -2.256 173.742 175.900 0.163 0.000 0.968 156 Y CA -2.505 55.656 58.100 0.101 0.000 1.123 156 Y CB 1.940 40.465 38.460 0.108 0.000 1.165 156 Y HN 0.366 nan 8.280 nan 0.000 0.452 157 P HA 0.212 nan 4.420 nan 0.000 0.281 157 P C -0.334 177.335 177.300 0.616 0.000 1.252 157 P CA -0.224 63.098 63.100 0.371 0.000 0.778 157 P CB 1.339 33.011 31.700 -0.045 0.000 0.895 158 T N -0.886 114.089 114.554 0.702 0.000 2.887 158 T HA 0.434 4.783 4.350 -0.000 0.000 0.292 158 T C 0.587 175.570 174.700 0.471 0.000 1.087 158 T CA -0.818 61.626 62.100 0.574 0.000 1.009 158 T CB 1.733 70.872 68.868 0.452 0.000 1.203 158 T HN 0.188 nan 8.240 nan 0.000 0.518 159 K N 0.144 120.661 120.400 0.196 0.000 2.367 159 K HA 0.568 4.888 4.320 -0.000 0.000 0.194 159 K C 0.398 177.082 176.600 0.140 0.000 1.027 159 K CA 0.035 56.381 56.287 0.098 0.000 1.075 159 K CB 0.702 33.142 32.500 -0.100 0.000 0.845 159 K HN 0.790 nan 8.250 nan 0.000 0.529 160 A N 1.744 124.567 122.820 0.005 0.000 2.594 160 A HA 0.298 4.618 4.320 -0.000 0.000 0.296 160 A C -2.862 174.284 177.584 -0.730 0.000 1.056 160 A CA -1.087 50.741 52.037 -0.348 0.000 0.693 160 A CB 1.061 19.930 19.000 -0.219 0.000 1.278 160 A HN -0.155 nan 8.150 nan 0.000 0.408 161 P HA 0.176 nan 4.420 nan 0.000 0.226 161 P C -0.113 176.665 177.300 -0.870 0.000 1.783 161 P CA 0.339 62.490 63.100 -1.581 0.000 0.980 161 P CB -0.437 30.362 31.700 -1.501 0.000 1.967 162 S N -1.169 114.212 115.700 -0.531 0.000 2.537 162 S HA 0.351 4.821 4.470 -0.000 0.000 0.301 162 S C 1.315 175.799 174.600 -0.193 0.000 1.092 162 S CA -0.381 57.633 58.200 -0.310 0.000 1.048 162 S CB 0.854 63.928 63.200 -0.211 0.000 1.053 162 S HN 0.048 nan 8.310 nan 0.000 0.501 163 T N 2.258 116.712 114.554 -0.167 0.000 2.620 163 T HA -0.256 4.093 4.350 -0.000 0.000 0.267 163 T C 2.099 176.781 174.700 -0.029 0.000 1.044 163 T CA 2.349 64.403 62.100 -0.077 0.000 1.161 163 T CB -0.963 67.902 68.868 -0.005 0.000 0.862 163 T HN 0.833 nan 8.240 nan 0.000 0.438 164 S N 1.637 117.317 115.700 -0.034 0.000 2.377 164 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 164 S C 2.408 177.000 174.600 -0.013 0.000 1.042 164 S CA 1.982 60.171 58.200 -0.018 0.000 1.086 164 S CB -0.845 62.342 63.200 -0.022 0.000 0.995 164 S HN 0.593 nan 8.310 nan 0.000 0.428 165 A N 0.287 123.104 122.820 -0.006 0.000 1.972 165 A HA -0.026 4.293 4.320 -0.000 0.000 0.219 165 A C 2.394 180.022 177.584 0.074 0.000 1.169 165 A CA 2.224 54.290 52.037 0.050 0.000 0.635 165 A CB -1.540 17.500 19.000 0.067 0.000 0.810 165 A HN 0.673 nan 8.150 nan 0.000 0.446 166 T N -0.380 114.214 114.554 0.067 0.000 2.708 166 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 166 T C 1.894 176.511 174.700 -0.138 0.000 1.037 166 T CA 1.613 63.727 62.100 0.023 0.000 1.146 166 T CB -0.440 68.431 68.868 0.005 0.000 0.865 166 T HN 0.172 nan 8.240 nan 0.000 0.435 167 V N 1.821 121.622 119.914 -0.187 0.000 2.295 167 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 167 V C 3.059 179.034 176.094 -0.199 0.000 1.049 167 V CA 2.351 64.408 62.300 -0.405 0.000 1.024 167 V CB -1.192 30.441 31.823 -0.316 0.000 0.648 167 V HN 0.633 nan 8.190 nan 0.000 0.447 168 K N -0.319 120.038 120.400 -0.072 0.000 2.032 168 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 168 K C 2.303 178.872 176.600 -0.051 0.000 1.048 168 K CA 2.278 58.560 56.287 -0.009 0.000 0.927 168 K CB -1.336 31.188 32.500 0.039 0.000 0.712 168 K HN 0.507 nan 8.250 nan 0.000 0.441 169 S N 0.620 116.258 115.700 -0.104 0.000 2.348 169 S HA -0.012 4.458 4.470 -0.000 0.000 0.221 169 S C 2.065 176.387 174.600 -0.464 0.000 1.033 169 S CA 1.393 59.418 58.200 -0.290 0.000 1.010 169 S CB -0.272 62.782 63.200 -0.244 0.000 0.891 169 S HN 0.447 nan 8.310 nan 0.000 0.442 170 L N 1.707 122.738 121.223 -0.320 0.000 2.201 170 L HA -0.096 4.243 4.340 -0.000 0.000 0.212 170 L C 2.092 178.978 176.870 0.026 0.000 1.105 170 L CA 0.614 55.331 54.840 -0.206 0.000 0.775 170 L CB -0.729 41.189 42.059 -0.236 0.000 0.913 170 L HN 0.264 nan 8.230 nan 0.000 0.440 171 N N 0.070 118.815 118.700 0.075 0.000 2.061 171 N HA -0.177 4.562 4.740 -0.000 0.000 0.193 171 N C 1.905 177.444 175.510 0.049 0.000 1.030 171 N CA 1.247 54.387 53.050 0.150 0.000 0.856 171 N CB -0.565 38.008 38.487 0.143 0.000 1.023 171 N HN 0.092 nan 8.380 nan 0.000 0.424 172 V N 1.415 121.317 119.914 -0.021 0.000 2.233 172 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 172 V C 2.404 178.493 176.094 -0.007 0.000 1.050 172 V CA 1.395 63.701 62.300 0.009 0.000 1.010 172 V CB -0.621 31.237 31.823 0.059 0.000 0.637 172 V HN 0.218 nan 8.190 nan 0.000 0.444 173 L N 1.005 122.156 121.223 -0.121 0.000 2.079 173 L HA -0.154 4.185 4.340 -0.000 0.000 0.210 173 L C 2.503 179.316 176.870 -0.095 0.000 1.081 173 L CA 2.795 57.550 54.840 -0.141 0.000 0.752 173 L CB -1.143 40.749 42.059 -0.278 0.000 0.896 173 L HN 0.632 nan 8.230 nan 0.000 0.433 174 T N -4.583 109.954 114.554 -0.029 0.000 3.160 174 T HA 0.025 4.375 4.350 -0.000 0.000 0.257 174 T C 1.663 176.327 174.700 -0.061 0.000 1.147 174 T CA 0.807 62.880 62.100 -0.044 0.000 1.064 174 T CB -0.502 68.369 68.868 0.004 0.000 0.949 174 T HN 0.296 nan 8.240 nan 0.000 0.526 175 S N 0.689 116.373 115.700 -0.027 0.000 2.489 175 S HA 0.177 4.647 4.470 -0.000 0.000 0.228 175 S C 1.426 176.008 174.600 -0.030 0.000 0.995 175 S CA 0.276 58.465 58.200 -0.019 0.000 0.934 175 S CB -0.207 63.005 63.200 0.019 0.000 0.771 175 S HN 0.404 nan 8.310 nan 0.000 0.522 176 I N 0.857 121.404 120.570 -0.040 0.000 2.681 176 I HA 0.326 4.495 4.170 -0.000 0.000 0.247 176 I C 0.840 176.869 176.117 -0.147 0.000 1.091 176 I CA 0.514 61.796 61.300 -0.029 0.000 1.442 176 I CB -0.163 37.874 38.000 0.062 0.000 1.219 176 I HN 0.185 nan 8.210 nan 0.000 0.451 177 A N -0.027 122.646 122.820 -0.244 0.000 2.606 177 A HA 0.785 5.105 4.320 -0.000 0.000 0.293 177 A C -1.336 175.976 177.584 -0.453 0.000 1.082 177 A CA -0.404 51.324 52.037 -0.515 0.000 0.685 177 A CB 1.121 19.474 19.000 -1.079 0.000 1.284 177 A HN 0.042 nan 8.150 nan 0.000 0.408 178 I N 2.403 122.657 120.570 -0.527 0.000 2.406 178 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 178 I C -2.204 173.597 176.117 -0.526 0.000 0.999 178 I CA -2.001 59.038 61.300 -0.435 0.000 1.124 178 I CB 2.289 40.093 38.000 -0.328 0.000 1.289 178 I HN 0.470 nan 8.210 nan 0.000 0.441 179 P HA 0.258 nan 4.420 nan 0.000 0.276 179 P C -0.184 176.909 177.300 -0.344 0.000 1.244 179 P CA -0.506 62.202 63.100 -0.654 0.000 0.801 179 P CB 1.500 32.566 31.700 -1.055 0.000 1.006 180 K N -0.108 120.157 120.400 -0.225 0.000 2.103 180 K HA 0.088 4.407 4.320 -0.000 0.000 0.204 180 K C 0.383 176.916 176.600 -0.112 0.000 1.052 180 K CA 0.953 57.155 56.287 -0.142 0.000 0.945 180 K CB 0.057 32.502 32.500 -0.092 0.000 0.722 180 K HN 0.234 nan 8.250 nan 0.000 0.443 181 V N 1.376 121.212 119.914 -0.129 0.000 2.841 181 V HA 0.356 4.476 4.120 -0.000 0.000 0.310 181 V C -0.838 175.183 176.094 -0.123 0.000 1.090 181 V CA -0.848 61.401 62.300 -0.085 0.000 0.930 181 V CB 2.179 33.980 31.823 -0.037 0.000 1.014 181 V HN 0.046 nan 8.190 nan 0.000 0.425 182 I N 3.213 123.717 120.570 -0.110 0.000 2.406 182 I HA 0.468 4.637 4.170 -0.000 0.000 0.290 182 I C -0.596 175.405 176.117 -0.192 0.000 0.999 182 I CA -0.478 60.765 61.300 -0.095 0.000 1.124 182 I CB 1.633 39.638 38.000 0.009 0.000 1.289 182 I HN 0.747 nan 8.210 nan 0.000 0.441 183 H N 5.142 124.014 119.070 -0.329 0.000 2.492 183 H HA 0.732 5.288 4.556 -0.000 0.000 0.345 183 H C -0.660 174.546 175.328 -0.203 0.000 1.136 183 H CA -0.229 55.648 56.048 -0.283 0.000 1.202 183 H CB 1.378 30.968 29.762 -0.287 0.000 1.524 183 H HN 0.659 nan 8.280 nan 0.000 0.506 184 S N 2.767 118.220 115.700 -0.412 0.000 2.615 184 S HA 0.249 4.719 4.470 -0.000 0.000 0.269 184 S C -1.306 173.273 174.600 -0.035 0.000 1.161 184 S CA -1.010 57.057 58.200 -0.221 0.000 0.817 184 S CB 1.181 63.983 63.200 -0.662 0.000 1.131 184 S HN 0.778 nan 8.310 nan 0.000 0.467 185 D N 0.298 120.806 120.400 0.181 0.000 2.371 185 D HA 0.174 4.814 4.640 -0.000 0.000 0.242 185 D C 0.243 176.741 176.300 0.330 0.000 1.218 185 D CA -0.463 53.673 54.000 0.226 0.000 0.945 185 D CB 0.052 40.966 40.800 0.189 0.000 1.137 185 D HN 0.608 nan 8.370 nan 0.000 0.464 186 Q N -0.207 119.700 119.800 0.180 0.000 2.259 186 Q HA 0.191 4.531 4.340 -0.000 0.000 0.228 186 Q C 0.531 176.554 176.000 0.038 0.000 0.909 186 Q CA -0.260 55.611 55.803 0.114 0.000 0.948 186 Q CB 0.009 28.722 28.738 -0.042 0.000 1.041 186 Q HN 0.569 nan 8.270 nan 0.000 0.445 187 G N 0.013 108.863 108.800 0.084 0.000 2.484 187 G HA2 0.140 4.100 3.960 -0.000 0.000 0.235 187 G HA3 0.140 4.100 3.960 -0.000 0.000 0.235 187 G C 1.023 175.801 174.900 -0.204 0.000 1.282 187 G CA 0.214 45.254 45.100 -0.100 0.000 0.857 187 G HN 0.358 nan 8.290 nan 0.000 0.571 188 A N 2.061 124.747 122.820 -0.223 0.000 1.986 188 A HA -0.000 4.320 4.320 -0.000 0.000 0.220 188 A C 2.738 180.168 177.584 -0.256 0.000 1.171 188 A CA 2.624 54.542 52.037 -0.198 0.000 0.640 188 A CB -0.599 18.293 19.000 -0.180 0.000 0.811 188 A HN 1.404 nan 8.150 nan 0.000 0.451 189 A N -1.439 121.096 122.820 -0.476 0.000 1.969 189 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 189 A C 1.717 179.008 177.584 -0.488 0.000 1.169 189 A CA 1.487 53.191 52.037 -0.554 0.000 0.635 189 A CB -0.523 18.012 19.000 -0.775 0.000 0.810 189 A HN 0.508 nan 8.150 nan 0.000 0.445 190 F N -0.020 119.816 119.950 -0.190 0.000 2.656 190 F HA 0.064 4.591 4.527 0.000 0.000 0.291 190 F C 2.528 178.459 175.800 0.219 0.000 1.122 190 F CA 1.114 58.974 58.000 -0.233 0.000 1.427 190 F CB -0.966 37.954 39.000 -0.134 0.000 1.125 190 F HN 0.247 nan 8.300 nan 0.000 0.583 191 T N -2.172 112.515 114.554 0.221 0.000 3.014 191 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 191 T C 1.234 175.984 174.700 0.083 0.000 1.078 191 T CA 0.435 62.578 62.100 0.072 0.000 1.135 191 T CB -0.887 67.914 68.868 -0.112 0.000 0.895 191 T HN 0.186 nan 8.240 nan 0.000 0.480 192 S N 2.265 118.017 115.700 0.085 0.000 2.550 192 S HA 0.035 4.505 4.470 -0.000 0.000 0.285 192 S C 1.518 176.207 174.600 0.148 0.000 1.326 192 S CA -0.005 58.245 58.200 0.083 0.000 1.037 192 S CB 0.628 63.865 63.200 0.062 0.000 0.838 192 S HN 0.543 nan 8.310 nan 0.000 0.519 193 S N 2.026 117.784 115.700 0.098 0.000 2.428 193 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 193 S C 1.700 176.374 174.600 0.124 0.000 1.014 193 S CA 0.959 59.218 58.200 0.099 0.000 0.957 193 S CB -1.222 62.012 63.200 0.057 0.000 0.784 193 S HN 0.848 nan 8.310 nan 0.000 0.499 194 T N 1.945 116.579 114.554 0.133 0.000 2.708 194 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 194 T C 1.315 176.154 174.700 0.233 0.000 1.037 194 T CA 1.283 63.474 62.100 0.151 0.000 1.146 194 T CB -0.576 68.366 68.868 0.123 0.000 0.865 194 T HN 0.407 nan 8.240 nan 0.000 0.435 195 F N 2.327 122.350 119.950 0.122 0.000 2.134 195 F HA 0.034 4.561 4.527 -0.000 0.000 0.299 195 F C 2.533 178.484 175.800 0.253 0.000 1.097 195 F CA 0.768 58.873 58.000 0.175 0.000 1.264 195 F CB -0.809 38.285 39.000 0.156 0.000 1.001 195 F HN 0.148 nan 8.300 nan 0.000 0.479 196 A N 0.235 123.219 122.820 0.274 0.000 1.917 196 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 196 A C 2.129 179.749 177.584 0.060 0.000 1.182 196 A CA 2.705 54.837 52.037 0.159 0.000 0.633 196 A CB -1.610 17.488 19.000 0.162 0.000 0.819 196 A HN 0.507 nan 8.150 nan 0.000 0.448 197 E N -1.807 118.441 120.200 0.079 0.000 2.046 197 E HA -0.215 4.134 4.350 -0.000 0.000 0.190 197 E C 1.817 178.425 176.600 0.014 0.000 0.982 197 E CA 1.264 57.688 56.400 0.039 0.000 0.800 197 E CB -1.272 28.460 29.700 0.053 0.000 0.756 197 E HN 0.866 nan 8.360 nan 0.000 0.449 198 W N 1.162 122.381 121.300 -0.135 0.000 2.304 198 W HA -0.236 4.425 4.660 0.000 0.000 0.315 198 W C 2.565 178.928 176.519 -0.261 0.000 1.233 198 W CA 3.148 60.380 57.345 -0.189 0.000 1.261 198 W CB -0.207 29.119 29.460 -0.224 0.000 1.150 198 W HN 0.382 nan 8.180 nan 0.000 0.494 199 A N -0.140 122.570 122.820 -0.183 0.000 1.929 199 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 199 A C 2.032 179.420 177.584 -0.327 0.000 1.176 199 A CA 1.701 53.520 52.037 -0.363 0.000 0.628 199 A CB -0.880 17.983 19.000 -0.229 0.000 0.816 199 A HN 0.375 nan 8.150 nan 0.000 0.444 200 K N -0.052 120.228 120.400 -0.200 0.000 2.057 200 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 200 K C 1.874 178.357 176.600 -0.194 0.000 1.049 200 K CA 1.666 57.862 56.287 -0.152 0.000 0.931 200 K CB -0.178 32.273 32.500 -0.082 0.000 0.714 200 K HN 0.605 nan 8.250 nan 0.000 0.440 201 E N 0.077 120.135 120.200 -0.237 0.000 2.070 201 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 201 E C 1.786 178.198 176.600 -0.313 0.000 1.004 201 E CA 1.404 57.652 56.400 -0.253 0.000 0.805 201 E CB 0.055 29.588 29.700 -0.278 0.000 0.744 201 E HN 0.269 nan 8.360 nan 0.000 0.451 202 R N -0.506 119.713 120.500 -0.469 0.000 2.310 202 R HA 0.086 4.425 4.340 -0.000 0.000 0.202 202 R C 0.886 176.985 176.300 -0.335 0.000 0.933 202 R CA 0.581 56.403 56.100 -0.463 0.000 1.054 202 R CB 0.435 30.304 30.300 -0.719 0.000 0.985 202 R HN 0.242 nan 8.270 nan 0.000 0.489 203 G N 2.241 110.881 108.800 -0.268 0.000 2.246 203 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.273 203 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.273 203 G C 0.021 174.814 174.900 -0.177 0.000 1.055 203 G CA -0.034 44.955 45.100 -0.186 0.000 0.851 203 G HN 0.294 nan 8.290 nan 0.000 0.500 204 I N 0.959 121.400 120.570 -0.215 0.000 2.321 204 I HA 0.252 4.421 4.170 -0.000 0.000 0.291 204 I C 0.908 176.971 176.117 -0.090 0.000 0.998 204 I CA -0.967 60.230 61.300 -0.171 0.000 1.227 204 I CB 1.064 38.931 38.000 -0.222 0.000 1.368 204 I HN 0.216 nan 8.210 nan 0.000 0.466 205 H N 7.397 126.393 119.070 -0.123 0.000 2.683 205 H HA 0.356 4.912 4.556 -0.000 0.000 0.339 205 H C -1.069 174.201 175.328 -0.098 0.000 1.081 205 H CA -0.268 55.727 56.048 -0.087 0.000 1.432 205 H CB 1.074 30.794 29.762 -0.068 0.000 1.462 205 H HN 0.461 nan 8.280 nan 0.000 0.557 206 L N 4.405 125.255 121.223 -0.621 0.000 2.309 206 L HA 0.298 4.637 4.340 -0.000 0.000 0.282 206 L C 0.215 176.700 176.870 -0.642 0.000 1.036 206 L CA -0.317 54.215 54.840 -0.513 0.000 0.806 206 L CB 1.574 43.446 42.059 -0.312 0.000 1.220 206 L HN 0.638 nan 8.230 nan 0.000 0.429 207 E N 2.511 122.344 120.200 -0.613 0.000 2.248 207 E HA 0.529 4.879 4.350 -0.000 0.000 0.267 207 E C -1.811 174.333 176.600 -0.760 0.000 0.877 207 E CA -0.596 55.554 56.400 -0.415 0.000 0.759 207 E CB 1.682 31.322 29.700 -0.100 0.000 1.182 207 E HN 0.294 nan 8.360 nan 0.000 0.418 208 F N 1.888 121.729 119.950 -0.181 0.000 2.529 208 F HA 0.276 4.802 4.527 -0.001 0.000 0.320 208 F C 0.432 176.123 175.800 -0.181 0.000 1.118 208 F CA -0.809 57.056 58.000 -0.224 0.000 0.915 208 F CB 2.040 40.989 39.000 -0.084 0.000 1.161 208 F HN 0.351 nan 8.300 nan 0.000 0.445 209 S N 0.118 115.783 115.700 -0.059 0.000 2.579 209 S HA 0.335 4.805 4.470 -0.000 0.000 0.275 209 S C 0.218 174.894 174.600 0.127 0.000 1.345 209 S CA -0.738 57.535 58.200 0.122 0.000 1.031 209 S CB 0.708 64.035 63.200 0.212 0.000 0.892 209 S HN 0.740 nan 8.310 nan 0.000 0.529 210 T N -0.871 113.755 114.554 0.120 0.000 2.898 210 T HA 0.386 4.736 4.350 -0.000 0.000 0.301 210 T C -2.841 171.893 174.700 0.057 0.000 1.049 210 T CA -1.651 60.501 62.100 0.088 0.000 1.095 210 T CB -0.399 68.526 68.868 0.096 0.000 0.976 210 T HN 0.435 nan 8.240 nan 0.000 0.539 211 P HA 0.116 nan 4.420 nan 0.000 0.264 211 P C -0.277 177.035 177.300 0.021 0.000 1.193 211 P CA 0.244 63.247 63.100 -0.162 0.000 0.763 211 P CB -0.316 31.291 31.700 -0.155 0.000 0.810 212 Y N -0.787 119.550 120.300 0.062 0.000 4.897 212 Y HA -0.335 4.214 4.550 -0.000 0.000 0.263 212 Y C 1.211 177.145 175.900 0.057 0.000 0.945 212 Y CA 1.784 59.916 58.100 0.054 0.000 1.858 212 Y CB -2.966 35.518 38.460 0.040 0.000 1.296 212 Y HN 0.667 nan 8.280 nan 0.000 0.490 213 H N -0.764 118.413 119.070 0.179 0.000 2.439 213 H HA 0.676 5.231 4.556 -0.000 0.000 0.239 213 H C -2.708 172.695 175.328 0.124 0.000 1.432 213 H CA -2.156 53.974 56.048 0.136 0.000 1.373 213 H CB 0.179 30.015 29.762 0.123 0.000 1.463 213 H HN 0.068 nan 8.280 nan 0.000 0.530 214 P HA 0.295 nan 4.420 nan 0.000 0.244 214 P C 0.371 177.746 177.300 0.125 0.000 1.769 214 P CA 0.214 63.396 63.100 0.137 0.000 1.102 214 P CB 0.064 31.831 31.700 0.112 0.000 1.937 215 Q N 1.472 121.367 119.800 0.157 0.000 2.286 215 Q HA 0.551 4.891 4.340 -0.000 0.000 0.267 215 Q C 0.405 176.433 176.000 0.047 0.000 1.028 215 Q CA -0.199 55.669 55.803 0.109 0.000 0.901 215 Q CB 0.003 28.819 28.738 0.130 0.000 1.183 215 Q HN 0.563 nan 8.270 nan 0.000 0.392 216 S N -0.522 115.105 115.700 -0.122 0.000 2.688 216 S HA 0.748 5.218 4.470 -0.000 0.000 0.275 216 S C -0.114 174.278 174.600 -0.347 0.000 1.175 216 S CA -0.085 57.878 58.200 -0.396 0.000 0.818 216 S CB 1.104 63.907 63.200 -0.662 0.000 1.157 216 S HN 1.276 nan 8.310 nan 0.000 0.482 217 S N -0.402 114.985 115.700 -0.521 0.000 2.572 217 S HA 0.436 4.905 4.470 -0.000 0.000 0.279 217 S C 1.644 176.119 174.600 -0.209 0.000 1.341 217 S CA 0.096 58.139 58.200 -0.261 0.000 1.043 217 S CB 0.050 63.132 63.200 -0.197 0.000 0.887 217 S HN 1.226 nan 8.310 nan 0.000 0.516 218 G N 3.602 112.335 108.800 -0.112 0.000 2.491 218 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 218 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 218 G C 1.321 176.165 174.900 -0.094 0.000 1.180 218 G CA 1.267 46.316 45.100 -0.085 0.000 0.774 218 G HN 0.817 nan 8.290 nan 0.000 0.562 219 K N -0.124 120.227 120.400 -0.082 0.000 2.113 219 K HA -0.078 4.241 4.320 -0.000 0.000 0.208 219 K C 2.522 179.055 176.600 -0.113 0.000 1.047 219 K CA 1.477 57.720 56.287 -0.074 0.000 0.928 219 K CB -0.209 32.266 32.500 -0.041 0.000 0.716 219 K HN 0.244 nan 8.250 nan 0.000 0.446 220 V N 1.122 120.921 119.914 -0.192 0.000 2.379 220 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 220 V C 2.759 178.721 176.094 -0.220 0.000 1.044 220 V CA 2.308 64.450 62.300 -0.264 0.000 1.036 220 V CB -0.529 30.940 31.823 -0.591 0.000 0.664 220 V HN 0.636 nan 8.190 nan 0.000 0.453 221 E N 0.591 120.664 120.200 -0.212 0.000 2.049 221 E HA -0.369 3.980 4.350 -0.000 0.000 0.198 221 E C 2.340 178.880 176.600 -0.101 0.000 1.007 221 E CA 3.021 59.336 56.400 -0.143 0.000 0.809 221 E CB -1.049 28.582 29.700 -0.115 0.000 0.749 221 E HN 0.664 nan 8.360 nan 0.000 0.450 222 R N 0.671 121.117 120.500 -0.091 0.000 2.088 222 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 222 R C 2.481 178.734 176.300 -0.077 0.000 1.136 222 R CA 2.438 58.496 56.100 -0.071 0.000 0.926 222 R CB -1.161 29.103 30.300 -0.059 0.000 0.837 222 R HN 0.474 nan 8.270 nan 0.000 0.429 223 K N 0.996 121.343 120.400 -0.089 0.000 2.074 223 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 223 K C 2.041 178.585 176.600 -0.094 0.000 1.048 223 K CA 1.947 58.176 56.287 -0.096 0.000 0.926 223 K CB -0.460 31.979 32.500 -0.103 0.000 0.713 223 K HN 0.556 nan 8.250 nan 0.000 0.444 224 N N -0.324 118.321 118.700 -0.092 0.000 2.244 224 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 224 N C 1.651 177.124 175.510 -0.061 0.000 1.016 224 N CA 1.274 54.280 53.050 -0.074 0.000 0.866 224 N CB -0.055 38.385 38.487 -0.077 0.000 0.980 224 N HN 0.295 nan 8.380 nan 0.000 0.430 225 S N 0.923 116.586 115.700 -0.062 0.000 2.357 225 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 225 S C 1.269 175.835 174.600 -0.056 0.000 1.031 225 S CA 1.120 59.289 58.200 -0.051 0.000 0.982 225 S CB -0.167 63.006 63.200 -0.046 0.000 0.853 225 S HN 0.200 nan 8.310 nan 0.000 0.458 226 D N 1.668 122.028 120.400 -0.067 0.000 2.116 226 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 226 D C 1.896 178.147 176.300 -0.082 0.000 0.998 226 D CA 1.505 55.460 54.000 -0.075 0.000 0.836 226 D CB -0.603 40.143 40.800 -0.089 0.000 0.951 226 D HN 0.493 nan 8.370 nan 0.000 0.449 227 I N 1.115 121.632 120.570 -0.088 0.000 2.091 227 I HA -0.338 3.832 4.170 -0.000 0.000 0.239 227 I C 2.875 178.946 176.117 -0.077 0.000 1.061 227 I CA 2.206 63.452 61.300 -0.090 0.000 1.317 227 I CB -0.596 37.353 38.000 -0.085 0.000 1.031 227 I HN 0.065 nan 8.210 nan 0.000 0.401 228 K N 0.884 121.245 120.400 -0.064 0.000 2.044 228 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 228 K C 2.191 178.755 176.600 -0.059 0.000 1.049 228 K CA 2.030 58.282 56.287 -0.059 0.000 0.927 228 K CB -1.146 31.328 32.500 -0.043 0.000 0.713 228 K HN 0.352 nan 8.250 nan 0.000 0.443 229 R N -0.600 119.868 120.500 -0.053 0.000 2.080 229 R HA -0.072 4.268 4.340 -0.000 0.000 0.236 229 R C 2.376 178.645 176.300 -0.051 0.000 1.137 229 R CA 1.691 57.762 56.100 -0.047 0.000 0.943 229 R CB -0.486 29.789 30.300 -0.042 0.000 0.846 229 R HN 0.360 nan 8.270 nan 0.000 0.431 230 L N 1.250 122.437 121.223 -0.061 0.000 2.191 230 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 230 L C 1.901 178.737 176.870 -0.057 0.000 1.103 230 L CA 1.470 56.273 54.840 -0.063 0.000 0.769 230 L CB -0.371 41.636 42.059 -0.086 0.000 0.908 230 L HN 0.263 nan 8.230 nan 0.000 0.438 231 L N -1.591 119.590 121.223 -0.070 0.000 2.023 231 L HA -0.179 4.160 4.340 -0.000 0.000 0.205 231 L C 2.295 179.119 176.870 -0.076 0.000 1.073 231 L CA 1.727 56.517 54.840 -0.083 0.000 0.745 231 L CB -0.968 41.017 42.059 -0.123 0.000 0.900 231 L HN 0.249 nan 8.230 nan 0.000 0.435 232 T N -0.251 114.259 114.554 -0.073 0.000 2.720 232 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 232 T C 2.220 176.899 174.700 -0.034 0.000 1.037 232 T CA 1.865 63.929 62.100 -0.059 0.000 1.144 232 T CB -0.529 68.309 68.868 -0.050 0.000 0.864 232 T HN 0.419 nan 8.240 nan 0.000 0.444 233 K N 1.648 122.031 120.400 -0.029 0.000 1.987 233 K HA 0.042 4.362 4.320 -0.000 0.000 0.216 233 K C 2.172 178.771 176.600 -0.002 0.000 1.051 233 K CA 1.786 58.065 56.287 -0.015 0.000 0.942 233 K CB -1.461 31.029 32.500 -0.016 0.000 0.722 233 K HN 0.494 nan 8.250 nan 0.000 0.444 234 L N 0.307 121.531 121.223 0.003 0.000 2.591 234 L HA 0.217 4.557 4.340 -0.000 0.000 0.228 234 L C 2.462 179.359 176.870 0.045 0.000 1.133 234 L CA -0.015 54.840 54.840 0.025 0.000 0.880 234 L CB -0.025 42.052 42.059 0.029 0.000 1.033 234 L HN 0.399 nan 8.230 nan 0.000 0.450 235 L N -0.549 120.688 121.223 0.024 0.000 1.993 235 L HA -0.006 4.333 4.340 -0.000 0.000 0.206 235 L C 1.319 178.216 176.870 0.046 0.000 1.074 235 L CA 0.791 55.653 54.840 0.036 0.000 0.746 235 L CB 0.199 42.230 42.059 -0.046 0.000 0.896 235 L HN -0.069 nan 8.230 nan 0.000 0.435 236 V N 1.054 120.980 119.914 0.019 0.000 2.953 236 V HA 0.143 4.263 4.120 -0.000 0.000 0.304 236 V C 1.441 177.554 176.094 0.032 0.000 1.138 236 V CA 1.165 63.478 62.300 0.022 0.000 1.266 236 V CB 0.553 32.381 31.823 0.008 0.000 0.923 236 V HN 0.866 nan 8.190 nan 0.000 0.505 237 G N 4.975 113.794 108.800 0.032 0.000 2.363 237 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.238 237 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.238 237 G C 0.498 175.424 174.900 0.044 0.000 1.062 237 G CA 0.532 45.651 45.100 0.033 0.000 0.629 237 G HN 1.546 nan 8.290 nan 0.000 0.514 238 R N 0.031 120.568 120.500 0.061 0.000 2.638 238 R HA 0.378 4.718 4.340 -0.000 0.000 0.261 238 R C -1.920 174.455 176.300 0.126 0.000 1.515 238 R CA -0.487 55.660 56.100 0.078 0.000 1.623 238 R CB 1.217 31.560 30.300 0.072 0.000 1.347 238 R HN 0.265 nan 8.270 nan 0.000 0.705 239 P HA -0.090 nan 4.420 nan 0.000 0.230 239 P C 0.913 178.389 177.300 0.293 0.000 1.158 239 P CA 1.085 64.286 63.100 0.169 0.000 0.769 239 P CB 0.389 32.149 31.700 0.099 0.000 0.807 240 T N -2.024 112.649 114.554 0.199 0.000 3.044 240 T HA 0.167 4.517 4.350 -0.000 0.000 0.250 240 T C 1.275 175.999 174.700 0.040 0.000 1.081 240 T CA 0.855 63.041 62.100 0.144 0.000 1.040 240 T CB -0.416 68.495 68.868 0.072 0.000 0.962 240 T HN 0.088 nan 8.240 nan 0.000 0.506 241 K N 1.327 121.768 120.400 0.068 0.000 2.896 241 K HA 0.331 4.651 4.320 -0.000 0.000 0.210 241 K C 1.035 177.654 176.600 0.030 0.000 1.116 241 K CA -0.347 55.930 56.287 -0.017 0.000 1.050 241 K CB -1.275 31.232 32.500 0.012 0.000 0.812 241 K HN 0.736 nan 8.250 nan 0.000 0.462 242 W N -1.628 119.716 121.300 0.073 0.000 3.047 242 W HA 0.026 4.686 4.660 -0.000 0.000 0.250 242 W C 1.144 177.701 176.519 0.063 0.000 1.314 242 W CA 0.081 57.457 57.345 0.052 0.000 1.540 242 W CB -0.312 29.167 29.460 0.032 0.000 1.127 242 W HN 0.451 nan 8.180 nan 0.000 0.679 243 Y N 3.171 123.132 120.300 -0.565 0.000 2.153 243 Y HA -0.212 4.339 4.550 0.001 0.000 0.289 243 Y C 1.659 177.428 175.900 -0.218 0.000 1.127 243 Y CA 2.670 60.445 58.100 -0.541 0.000 1.131 243 Y CB -0.462 37.565 38.460 -0.721 0.000 0.995 243 Y HN -0.163 nan 8.280 nan 0.000 0.505 244 D N 0.422 120.918 120.400 0.160 0.000 2.309 244 D HA -0.158 4.482 4.640 -0.000 0.000 0.212 244 D C 1.836 178.158 176.300 0.036 0.000 0.968 244 D CA 1.130 55.201 54.000 0.117 0.000 0.882 244 D CB -0.141 40.703 40.800 0.074 0.000 0.918 244 D HN 0.397 nan 8.370 nan 0.000 0.503 245 L N 0.088 121.336 121.223 0.041 0.000 2.341 245 L HA 0.056 4.396 4.340 -0.000 0.000 0.214 245 L C 2.003 178.879 176.870 0.010 0.000 1.115 245 L CA 0.144 55.011 54.840 0.044 0.000 0.820 245 L CB -0.106 42.005 42.059 0.086 0.000 0.944 245 L HN 0.148 nan 8.230 nan 0.000 0.452 246 L N 0.343 121.551 121.223 -0.025 0.000 2.051 246 L HA -0.213 4.126 4.340 -0.000 0.000 0.214 246 L C -0.142 176.671 176.870 -0.095 0.000 1.076 246 L CA 1.756 56.556 54.840 -0.068 0.000 0.758 246 L CB -1.789 40.181 42.059 -0.148 0.000 0.890 246 L HN 0.246 nan 8.230 nan 0.000 0.433 247 P HA -0.154 nan 4.420 nan 0.000 0.215 247 P C 1.915 179.191 177.300 -0.041 0.000 1.157 247 P CA 1.322 64.385 63.100 -0.062 0.000 0.874 247 P CB -0.020 31.662 31.700 -0.030 0.000 0.790 248 V N -0.685 119.221 119.914 -0.013 0.000 2.407 248 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 248 V C 2.489 178.566 176.094 -0.028 0.000 1.055 248 V CA 1.711 64.022 62.300 0.018 0.000 1.049 248 V CB -1.382 30.469 31.823 0.046 0.000 0.662 248 V HN -0.034 nan 8.190 nan 0.000 0.455 249 V N -0.549 119.329 119.914 -0.060 0.000 2.244 249 V HA -0.332 3.788 4.120 -0.000 0.000 0.244 249 V C 2.474 178.456 176.094 -0.186 0.000 1.042 249 V CA 2.335 64.566 62.300 -0.114 0.000 1.006 249 V CB -0.692 31.081 31.823 -0.083 0.000 0.641 249 V HN 0.525 nan 8.190 nan 0.000 0.446 250 Q N -0.569 119.122 119.800 -0.182 0.000 2.045 250 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 250 Q C 2.342 178.166 176.000 -0.293 0.000 0.991 250 Q CA 2.118 57.764 55.803 -0.263 0.000 0.851 250 Q CB -0.267 28.326 28.738 -0.240 0.000 0.911 250 Q HN 0.564 nan 8.270 nan 0.000 0.418 251 L N -0.314 120.802 121.223 -0.178 0.000 2.043 251 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 251 L C 2.452 179.193 176.870 -0.215 0.000 1.075 251 L CA 1.214 55.989 54.840 -0.109 0.000 0.752 251 L CB -0.542 41.535 42.059 0.030 0.000 0.891 251 L HN 0.316 nan 8.230 nan 0.000 0.432 252 A N -0.071 122.513 122.820 -0.392 0.000 1.855 252 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 252 A C 2.186 179.358 177.584 -0.687 0.000 1.191 252 A CA 1.329 52.777 52.037 -0.981 0.000 0.613 252 A CB -0.733 17.738 19.000 -0.881 0.000 0.829 252 A HN 0.340 nan 8.150 nan 0.000 0.442 253 L N -0.089 120.860 121.223 -0.456 0.000 1.990 253 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 253 L C 2.200 178.851 176.870 -0.365 0.000 1.072 253 L CA 1.552 56.171 54.840 -0.369 0.000 0.755 253 L CB -0.672 41.187 42.059 -0.333 0.000 0.889 253 L HN 0.383 nan 8.230 nan 0.000 0.432 254 N N -0.405 118.037 118.700 -0.431 0.000 2.396 254 N HA -0.107 4.633 4.740 -0.000 0.000 0.180 254 N C 1.007 176.415 175.510 -0.169 0.000 1.028 254 N CA 0.780 53.566 53.050 -0.441 0.000 0.893 254 N CB -0.231 37.742 38.487 -0.858 0.000 0.967 254 N HN 0.328 nan 8.380 nan 0.000 0.440 255 N N 0.339 118.936 118.700 -0.172 0.000 2.320 255 N HA 0.064 4.803 4.740 -0.000 0.000 0.237 255 N C -0.662 174.766 175.510 -0.136 0.000 1.129 255 N CA 0.203 53.194 53.050 -0.098 0.000 0.854 255 N CB 0.601 39.101 38.487 0.022 0.000 1.083 255 N HN -0.027 nan 8.380 nan 0.000 0.504 256 T N 0.727 115.170 114.554 -0.185 0.000 2.758 256 T HA 0.258 4.607 4.350 -0.000 0.000 0.285 256 T C -0.199 174.450 174.700 -0.084 0.000 0.981 256 T CA -0.338 61.694 62.100 -0.113 0.000 0.965 256 T CB 0.596 69.372 68.868 -0.153 0.000 0.927 256 T HN 0.022 nan 8.240 nan 0.000 0.448 257 Y N 2.467 122.778 120.300 0.019 0.000 2.804 257 Y HA 0.062 4.612 4.550 -0.000 0.000 0.338 257 Y C 1.428 177.328 175.900 -0.000 0.000 1.252 257 Y CA 0.389 58.505 58.100 0.025 0.000 1.576 257 Y CB 0.216 38.689 38.460 0.021 0.000 1.223 257 Y HN 0.485 nan 8.280 nan 0.000 0.536 258 S N 5.392 121.158 115.700 0.111 0.000 2.549 258 S HA 0.136 4.606 4.470 -0.000 0.000 0.279 258 S C -1.351 173.292 174.600 0.071 0.000 1.321 258 S CA -1.448 56.791 58.200 0.065 0.000 1.054 258 S CB 0.849 64.073 63.200 0.039 0.000 0.899 258 S HN 0.441 nan 8.310 nan 0.000 0.497 259 P HA -0.051 nan 4.420 nan 0.000 0.216 259 P C -0.191 177.109 177.300 -0.001 0.000 1.150 259 P CA 0.652 63.760 63.100 0.014 0.000 0.837 259 P CB -0.067 31.633 31.700 0.001 0.000 0.786 260 V N 0.396 120.311 119.914 0.002 0.000 2.649 260 V HA 0.099 4.219 4.120 -0.000 0.000 0.292 260 V C 1.469 177.559 176.094 -0.007 0.000 1.055 260 V CA -0.016 62.281 62.300 -0.006 0.000 1.023 260 V CB 0.261 32.086 31.823 0.002 0.000 0.992 260 V HN 0.093 nan 8.190 nan 0.000 0.480 261 L N 1.166 122.359 121.223 -0.050 0.000 3.704 261 L HA -0.252 4.087 4.340 -0.000 0.000 0.396 261 L C 1.385 178.018 176.870 -0.395 0.000 0.713 261 L CA 1.202 55.965 54.840 -0.129 0.000 2.823 261 L CB -2.124 39.979 42.059 0.073 0.000 0.891 261 L HN 1.023 nan 8.230 nan 0.000 0.687 262 K N -1.331 118.971 120.400 -0.163 0.000 3.078 262 K HA -0.202 4.118 4.320 -0.000 0.000 0.261 262 K C -0.451 176.163 176.600 0.023 0.000 0.947 262 K CA 2.273 58.538 56.287 -0.036 0.000 0.702 262 K CB -2.941 29.488 32.500 -0.118 0.000 1.318 262 K HN 0.557 nan 8.250 nan 0.000 0.473 263 Y N 0.049 120.451 120.300 0.169 0.000 2.425 263 Y HA 0.544 5.094 4.550 -0.000 0.000 0.344 263 Y C 1.117 176.947 175.900 -0.116 0.000 0.969 263 Y CA -1.011 57.105 58.100 0.027 0.000 1.052 263 Y CB 1.976 40.452 38.460 0.028 0.000 1.215 263 Y HN 0.408 nan 8.280 nan 0.000 0.451 264 T N 0.567 115.056 114.554 -0.109 0.000 2.919 264 T HA 0.153 4.503 4.350 -0.000 0.000 0.302 264 T C -2.000 172.714 174.700 0.022 0.000 1.031 264 T CA -1.569 60.442 62.100 -0.149 0.000 1.127 264 T CB 1.317 70.038 68.868 -0.245 0.000 0.952 264 T HN 0.315 nan 8.240 nan 0.000 0.540 265 P HA -0.253 nan 4.420 nan 0.000 0.217 265 P C 1.467 178.881 177.300 0.190 0.000 1.151 265 P CA 1.377 64.522 63.100 0.074 0.000 0.849 265 P CB -0.209 31.495 31.700 0.006 0.000 0.787 266 H N 0.366 119.545 119.070 0.182 0.000 2.289 266 H HA -0.179 4.377 4.556 -0.000 0.000 0.296 266 H C 1.847 177.263 175.328 0.148 0.000 1.091 266 H CA 2.105 58.338 56.048 0.309 0.000 1.274 266 H CB -0.470 29.462 29.762 0.283 0.000 1.364 266 H HN 0.165 nan 8.280 nan 0.000 0.490 267 Q N 0.021 119.981 119.800 0.267 0.000 2.084 267 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 267 Q C 2.899 178.824 176.000 -0.126 0.000 0.978 267 Q CA 1.489 57.347 55.803 0.092 0.000 0.844 267 Q CB 0.039 28.769 28.738 -0.014 0.000 0.898 267 Q HN 0.450 nan 8.270 nan 0.000 0.426 268 L N -0.070 121.063 121.223 -0.150 0.000 2.131 268 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 268 L C 2.226 178.927 176.870 -0.282 0.000 1.092 268 L CA 0.419 55.137 54.840 -0.203 0.000 0.759 268 L CB -0.273 41.720 42.059 -0.109 0.000 0.903 268 L HN 0.281 nan 8.230 nan 0.000 0.435 269 L N -0.931 120.040 121.223 -0.421 0.000 2.068 269 L HA -0.063 4.277 4.340 -0.000 0.000 0.204 269 L C 1.893 178.309 176.870 -0.757 0.000 1.076 269 L CA 1.865 56.249 54.840 -0.759 0.000 0.753 269 L CB -0.307 40.974 42.059 -1.296 0.000 0.910 269 L HN 0.038 nan 8.230 nan 0.000 0.439 270 F N -0.703 119.076 119.950 -0.285 0.000 2.717 270 F HA 0.367 4.894 4.527 -0.001 0.000 0.295 270 F C 1.730 177.450 175.800 -0.132 0.000 1.117 270 F CA 0.319 58.185 58.000 -0.223 0.000 1.361 270 F CB -0.270 38.537 39.000 -0.321 0.000 1.112 270 F HN 0.138 nan 8.300 nan 0.000 0.594 271 G N 2.189 110.986 108.800 -0.005 0.000 2.249 271 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.273 271 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.273 271 G C -0.162 174.752 174.900 0.025 0.000 1.036 271 G CA 0.731 45.809 45.100 -0.035 0.000 0.824 271 G HN 0.500 nan 8.290 nan 0.000 0.504 272 I N -5.464 115.164 120.570 0.097 0.000 3.263 272 I HA 0.753 4.923 4.170 -0.000 0.000 0.314 272 I C -1.060 175.173 176.117 0.193 0.000 1.269 272 I CA -1.784 59.586 61.300 0.118 0.000 0.942 272 I CB 1.259 39.324 38.000 0.108 0.000 1.305 272 I HN -0.154 nan 8.210 nan 0.000 0.474 273 D N 2.054 122.533 120.400 0.132 0.000 2.255 273 D HA 0.439 5.079 4.640 -0.000 0.000 0.249 273 D C -0.111 176.195 176.300 0.010 0.000 1.078 273 D CA 0.045 54.093 54.000 0.081 0.000 0.896 273 D CB 1.725 42.558 40.800 0.054 0.000 1.194 273 D HN 0.789 nan 8.370 nan 0.000 0.429 274 S N 1.365 116.902 115.700 -0.272 0.000 2.614 274 S HA 0.174 4.644 4.470 -0.000 0.000 0.265 274 S C 0.670 175.178 174.600 -0.154 0.000 1.303 274 S CA -0.651 57.303 58.200 -0.410 0.000 1.000 274 S CB 0.764 63.474 63.200 -0.817 0.000 0.935 274 S HN 0.373 nan 8.310 nan 0.000 0.551 275 N N 0.665 119.306 118.700 -0.098 0.000 2.276 275 N HA 0.075 4.815 4.740 -0.000 0.000 0.212 275 N C -0.351 175.124 175.510 -0.059 0.000 1.127 275 N CA 0.167 53.184 53.050 -0.055 0.000 0.834 275 N CB 0.381 38.849 38.487 -0.033 0.000 1.014 275 N HN 0.822 nan 8.380 nan 0.000 0.491 276 T N -1.099 113.413 114.554 -0.070 0.000 3.133 276 T HA 0.384 4.733 4.350 -0.000 0.000 0.368 276 T C -3.103 171.580 174.700 -0.028 0.000 1.190 276 T CA -1.753 60.311 62.100 -0.061 0.000 1.282 276 T CB 2.032 70.903 68.868 0.004 0.000 1.042 276 T HN -0.169 nan 8.240 nan 0.000 0.536 277 P HA 0.717 nan 4.420 nan 0.000 0.278 277 P C -0.916 176.365 177.300 -0.031 0.000 1.266 277 P CA -0.686 62.436 63.100 0.037 0.000 0.807 277 P CB 0.721 32.448 31.700 0.045 0.000 1.094 278 F N 0.000 119.979 119.950 0.048 0.000 2.286 278 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 278 F CA 0.000 58.031 58.000 0.052 0.000 1.383 278 F CB 0.000 39.015 39.000 0.025 0.000 1.145 278 F HN 0.000 nan 8.300 nan 0.000 0.574