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 3os1_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 1.146 121.647 120.500 0.002 0.000 2.343 117 R HA 0.727 5.066 4.340 -0.001 0.000 0.320 117 R C -2.313 173.991 176.300 0.006 0.000 0.956 117 R CA -1.253 54.849 56.100 0.003 0.000 0.836 117 R CB -0.337 29.962 30.300 -0.000 0.000 1.151 117 R HN 0.340 nan 8.270 nan 0.000 0.450 118 P HA -0.090 nan 4.420 nan 0.000 0.263 118 P C -0.553 176.754 177.300 0.012 0.000 1.162 118 P CA -0.028 63.078 63.100 0.010 0.000 0.758 118 P CB 0.619 32.325 31.700 0.009 0.000 0.773 119 Q N 2.352 122.161 119.800 0.016 0.000 2.348 119 Q HA -0.021 4.319 4.340 -0.001 0.000 0.331 119 Q C 0.265 176.272 176.000 0.012 0.000 1.099 119 Q CA 1.060 56.876 55.803 0.021 0.000 1.021 119 Q CB 0.447 29.201 28.738 0.027 0.000 1.166 119 Q HN 0.377 nan 8.270 nan 0.000 0.393 120 K N 2.406 122.814 120.400 0.013 0.000 2.495 120 K HA 0.553 4.872 4.320 -0.001 0.000 0.268 120 K C -2.554 174.027 176.600 -0.033 0.000 1.008 120 K CA -2.039 54.244 56.287 -0.007 0.000 0.882 120 K CB 1.131 33.639 32.500 0.012 0.000 1.443 120 K HN 0.264 nan 8.250 nan 0.000 0.447 121 P HA 0.162 nan 4.420 nan 0.000 0.270 121 P C -0.363 176.789 177.300 -0.248 0.000 1.223 121 P CA 0.058 62.937 63.100 -0.368 0.000 0.785 121 P CB 0.047 31.283 31.700 -0.774 0.000 0.923 122 F N -1.914 118.162 119.950 0.210 0.000 2.890 122 F HA -0.289 4.237 4.527 -0.002 0.000 0.346 122 F C 1.182 176.910 175.800 -0.121 0.000 0.660 122 F CA 0.701 58.684 58.000 -0.029 0.000 1.091 122 F CB -2.092 36.842 39.000 -0.109 0.000 1.535 122 F HN 0.273 nan 8.300 nan 0.000 0.314 123 D N 0.445 120.900 120.400 0.092 0.000 2.183 123 D HA 0.024 4.663 4.640 -0.001 0.000 0.203 123 D C 0.896 177.197 176.300 0.001 0.000 0.969 123 D CA 1.541 55.561 54.000 0.033 0.000 0.842 123 D CB 0.147 40.971 40.800 0.039 0.000 0.957 123 D HN 0.416 nan 8.370 nan 0.000 0.484 124 K N -0.424 120.018 120.400 0.070 0.000 2.571 124 K HA 0.208 4.527 4.320 -0.001 0.000 0.252 124 K C -1.774 174.972 176.600 0.243 0.000 0.956 124 K CA -0.538 55.745 56.287 -0.006 0.000 0.822 124 K CB 1.089 33.510 32.500 -0.130 0.000 1.286 124 K HN -0.319 nan 8.250 nan 0.000 0.439 125 F N 3.853 123.715 119.950 -0.146 0.000 2.427 125 F HA 0.479 5.005 4.527 -0.001 0.000 0.346 125 F C -0.429 175.265 175.800 -0.177 0.000 1.120 125 F CA -1.057 56.930 58.000 -0.021 0.000 1.033 125 F CB 0.831 39.860 39.000 0.048 0.000 1.126 125 F HN 0.325 nan 8.300 nan 0.000 0.462 126 F N 4.928 124.984 119.950 0.177 0.000 2.404 126 F HA 0.553 5.079 4.527 -0.002 0.000 0.354 126 F C 0.385 176.197 175.800 0.020 0.000 1.122 126 F CA -0.820 57.227 58.000 0.078 0.000 1.080 126 F CB 1.124 40.129 39.000 0.008 0.000 1.131 126 F HN 0.286 nan 8.300 nan 0.000 0.471 127 I N 0.075 120.689 120.570 0.073 0.000 2.646 127 I HA 0.828 4.998 4.170 -0.001 0.000 0.299 127 I C -1.470 174.565 176.117 -0.135 0.000 1.036 127 I CA -0.538 60.703 61.300 -0.099 0.000 1.074 127 I CB 2.364 40.190 38.000 -0.291 0.000 1.258 127 I HN 0.397 nan 8.210 nan 0.000 0.430 128 D N 2.381 122.769 120.400 -0.021 0.000 2.671 128 D HA 0.419 5.058 4.640 -0.001 0.000 0.273 128 D C -2.010 174.401 176.300 0.185 0.000 1.264 128 D CA -0.305 53.832 54.000 0.228 0.000 0.788 128 D CB 1.923 42.854 40.800 0.218 0.000 1.324 128 D HN 0.578 nan 8.370 nan 0.000 0.424 129 Y N 0.149 120.636 120.300 0.312 0.000 2.496 129 Y HA 0.665 5.215 4.550 -0.001 0.000 0.331 129 Y C 0.086 176.092 175.900 0.176 0.000 1.140 129 Y CA -0.580 57.648 58.100 0.213 0.000 1.166 129 Y CB 1.673 40.196 38.460 0.105 0.000 1.249 129 Y HN 0.176 nan 8.280 nan 0.000 0.479 130 I N 2.220 123.024 120.570 0.390 0.000 2.468 130 I HA 0.666 4.835 4.170 -0.001 0.000 0.285 130 I C -0.071 176.186 176.117 0.234 0.000 1.039 130 I CA -0.193 61.242 61.300 0.224 0.000 1.074 130 I CB 1.563 39.613 38.000 0.083 0.000 1.228 130 I HN 0.774 nan 8.210 nan 0.000 0.436 131 G N 6.481 115.376 108.800 0.158 0.000 2.359 131 G HA2 0.238 4.198 3.960 -0.001 0.000 0.293 131 G HA3 0.238 4.198 3.960 -0.001 0.000 0.293 131 G C -3.324 171.555 174.900 -0.036 0.000 1.300 131 G CA -0.784 44.267 45.100 -0.081 0.000 0.888 131 G HN 0.328 nan 8.290 nan 0.000 0.541 132 P HA 0.672 nan 4.420 nan 0.000 0.276 132 P C -0.243 176.871 177.300 -0.310 0.000 1.244 132 P CA -0.447 62.260 63.100 -0.654 0.000 0.801 132 P CB 0.935 32.355 31.700 -0.466 0.000 1.006 133 L N 0.950 122.023 121.223 -0.250 0.000 2.235 133 L HA 0.536 4.875 4.340 -0.001 0.000 0.260 133 L C -2.314 174.610 176.870 0.089 0.000 1.025 133 L CA -2.738 52.029 54.840 -0.122 0.000 0.836 133 L CB 1.208 43.054 42.059 -0.354 0.000 1.395 133 L HN 0.136 nan 8.230 nan 0.000 0.443 134 P HA 0.050 nan 4.420 nan 0.000 0.262 134 P C -2.445 175.086 177.300 0.385 0.000 1.182 134 P CA -0.661 62.598 63.100 0.264 0.000 0.761 134 P CB -0.265 31.605 31.700 0.284 0.000 0.795 135 P HA -0.056 nan 4.420 nan 0.000 0.238 135 P C -0.004 177.299 177.300 0.004 0.000 1.434 135 P CA 0.693 63.856 63.100 0.105 0.000 1.292 135 P CB -0.490 31.235 31.700 0.041 0.000 1.804 136 S N 3.082 118.697 115.700 -0.142 0.000 2.498 136 S HA 0.040 4.509 4.470 -0.001 0.000 0.314 136 S C 0.742 175.151 174.600 -0.318 0.000 1.141 136 S CA -0.072 57.834 58.200 -0.490 0.000 1.087 136 S CB -0.828 61.409 63.200 -1.604 0.000 1.178 136 S HN 0.370 nan 8.310 nan 0.000 0.533 137 Q N 2.585 122.263 119.800 -0.204 0.000 2.461 137 Q HA -0.267 4.073 4.340 -0.001 0.000 0.264 137 Q C 0.890 176.814 176.000 -0.126 0.000 1.085 137 Q CA 0.872 56.565 55.803 -0.184 0.000 1.006 137 Q CB -1.780 26.776 28.738 -0.303 0.000 1.437 137 Q HN 1.239 nan 8.270 nan 0.000 0.514 138 G N -2.040 106.700 108.800 -0.100 0.000 2.201 138 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.212 138 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.212 138 G C -0.399 174.373 174.900 -0.212 0.000 0.994 138 G CA -0.097 44.909 45.100 -0.157 0.000 0.644 138 G HN 0.308 nan 8.290 nan 0.000 0.508 139 Y N 0.162 120.416 120.300 -0.077 0.000 2.335 139 Y HA 0.659 5.209 4.550 -0.001 0.000 0.339 139 Y C 1.445 177.497 175.900 0.253 0.000 0.987 139 Y CA -0.658 57.494 58.100 0.087 0.000 1.140 139 Y CB 1.453 39.987 38.460 0.124 0.000 1.173 139 Y HN 0.019 nan 8.280 nan 0.000 0.486 140 L N 2.759 124.222 121.223 0.401 0.000 2.408 140 L HA 0.153 4.492 4.340 -0.001 0.000 0.215 140 L C -0.563 176.357 176.870 0.084 0.000 1.081 140 L CA 0.350 55.325 54.840 0.226 0.000 0.840 140 L CB 0.264 42.326 42.059 0.005 0.000 1.002 140 L HN 0.559 nan 8.230 nan 0.000 0.468 141 Y N -2.068 118.496 120.300 0.439 0.000 2.662 141 Y HA 0.631 5.180 4.550 -0.002 0.000 0.335 141 Y C -0.419 175.749 175.900 0.447 0.000 1.066 141 Y CA -1.040 57.268 58.100 0.347 0.000 1.116 141 Y CB 1.923 40.535 38.460 0.253 0.000 1.308 141 Y HN -0.545 nan 8.280 nan 0.000 0.502 142 V N 2.027 122.277 119.914 0.560 0.000 2.733 142 V HA 0.306 4.425 4.120 -0.001 0.000 0.306 142 V C -1.426 174.851 176.094 0.305 0.000 1.084 142 V CA -0.744 61.797 62.300 0.403 0.000 0.905 142 V CB 2.196 34.135 31.823 0.194 0.000 1.010 142 V HN 0.516 nan 8.190 nan 0.000 0.424 143 L N 6.432 127.756 121.223 0.168 0.000 2.260 143 L HA 0.580 4.919 4.340 -0.001 0.000 0.289 143 L C -0.334 176.560 176.870 0.040 0.000 1.057 143 L CA 0.293 55.029 54.840 -0.173 0.000 0.811 143 L CB 1.357 43.258 42.059 -0.264 0.000 1.184 143 L HN 0.461 nan 8.230 nan 0.000 0.429 144 V N 6.446 126.360 119.914 -0.001 0.000 2.432 144 V HA 0.371 4.490 4.120 -0.001 0.000 0.271 144 V C -0.155 175.988 176.094 0.082 0.000 1.046 144 V CA -0.371 61.964 62.300 0.059 0.000 0.945 144 V CB 1.422 33.268 31.823 0.038 0.000 0.992 144 V HN 0.541 nan 8.190 nan 0.000 0.471 145 V N 5.998 126.016 119.914 0.172 0.000 2.540 145 V HA 0.587 4.706 4.120 -0.001 0.000 0.302 145 V C -0.392 175.815 176.094 0.188 0.000 1.035 145 V CA -0.594 61.819 62.300 0.189 0.000 0.873 145 V CB 2.021 33.998 31.823 0.257 0.000 0.992 145 V HN 0.551 nan 8.190 nan 0.000 0.428 146 V N 2.842 122.834 119.914 0.130 0.000 2.525 146 V HA 0.351 4.470 4.120 -0.001 0.000 0.299 146 V C -0.587 175.574 176.094 0.111 0.000 1.034 146 V CA -0.668 61.684 62.300 0.087 0.000 0.863 146 V CB 2.048 33.901 31.823 0.050 0.000 0.999 146 V HN 0.973 nan 8.190 nan 0.000 0.423 147 D N 3.636 124.057 120.400 0.035 0.000 2.417 147 D HA 0.241 4.880 4.640 -0.001 0.000 0.250 147 D C 1.451 177.882 176.300 0.219 0.000 1.166 147 D CA 0.906 54.981 54.000 0.125 0.000 0.881 147 D CB 1.864 42.728 40.800 0.107 0.000 1.164 147 D HN 0.624 nan 8.370 nan 0.000 0.467 148 G N 3.679 112.718 108.800 0.399 0.000 2.462 148 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.220 148 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.220 148 G C 1.131 176.122 174.900 0.152 0.000 1.121 148 G CA 0.671 46.017 45.100 0.410 0.000 0.758 148 G HN 0.543 nan 8.290 nan 0.000 0.559 149 M N 0.914 120.576 119.600 0.104 0.000 2.730 149 M HA 0.067 4.546 4.480 -0.001 0.000 0.258 149 M C 2.385 178.684 176.300 -0.003 0.000 1.279 149 M CA 1.804 57.125 55.300 0.035 0.000 1.183 149 M CB -0.411 32.203 32.600 0.023 0.000 1.291 149 M HN 0.240 nan 8.290 nan 0.000 0.518 150 T N -2.797 111.748 114.554 -0.015 0.000 3.067 150 T HA 0.262 4.611 4.350 -0.001 0.000 0.257 150 T C 1.510 176.198 174.700 -0.021 0.000 1.105 150 T CA 1.030 63.116 62.100 -0.024 0.000 1.104 150 T CB -0.277 68.564 68.868 -0.046 0.000 0.925 150 T HN 0.609 nan 8.240 nan 0.000 0.498 151 G N 0.971 109.757 108.800 -0.024 0.000 2.189 151 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.267 151 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.267 151 G C -0.002 174.828 174.900 -0.117 0.000 0.975 151 G CA 0.082 45.139 45.100 -0.072 0.000 0.644 151 G HN 0.659 nan 8.290 nan 0.000 0.537 152 F N 2.001 121.795 119.950 -0.261 0.000 2.629 152 F HA 0.417 4.943 4.527 -0.002 0.000 0.369 152 F C 0.863 176.338 175.800 -0.542 0.000 1.125 152 F CA 1.593 59.318 58.000 -0.458 0.000 1.330 152 F CB 0.724 39.346 39.000 -0.630 0.000 1.071 152 F HN 0.041 nan 8.300 nan 0.000 0.595 153 T N 5.696 119.841 114.554 -0.682 0.000 2.848 153 T HA 0.247 4.596 4.350 -0.001 0.000 0.285 153 T C -1.170 173.257 174.700 -0.455 0.000 0.995 153 T CA -0.470 61.392 62.100 -0.398 0.000 0.970 153 T CB 0.838 69.518 68.868 -0.314 0.000 0.976 153 T HN 0.426 nan 8.240 nan 0.000 0.441 154 W N 3.458 124.780 121.300 0.037 0.000 2.573 154 W HA 0.615 5.274 4.660 -0.002 0.000 0.326 154 W C -1.004 175.456 176.519 -0.099 0.000 1.049 154 W CA -0.927 56.416 57.345 -0.002 0.000 1.220 154 W CB 1.336 30.909 29.460 0.188 0.000 1.373 154 W HN 0.338 nan 8.180 nan 0.000 0.507 155 L N 3.941 125.089 121.223 -0.125 0.000 2.372 155 L HA 0.366 4.705 4.340 -0.001 0.000 0.274 155 L C -1.286 175.414 176.870 -0.283 0.000 0.988 155 L CA -0.850 53.925 54.840 -0.109 0.000 0.833 155 L CB 1.134 43.143 42.059 -0.083 0.000 1.236 155 L HN 0.263 nan 8.230 nan 0.000 0.410 156 Y N 4.123 124.495 120.300 0.120 0.000 2.328 156 Y HA 0.378 4.927 4.550 -0.002 0.000 0.333 156 Y C -2.106 173.904 175.900 0.185 0.000 0.958 156 Y CA -2.584 55.592 58.100 0.127 0.000 1.167 156 Y CB 1.470 40.008 38.460 0.130 0.000 1.151 156 Y HN 0.350 nan 8.280 nan 0.000 0.470 157 P HA 0.113 nan 4.420 nan 0.000 0.276 157 P C -0.294 177.346 177.300 0.566 0.000 1.235 157 P CA -0.044 63.284 63.100 0.382 0.000 0.772 157 P CB 1.469 33.212 31.700 0.072 0.000 0.871 158 T N -0.569 114.411 114.554 0.710 0.000 2.901 158 T HA 0.415 4.764 4.350 -0.001 0.000 0.293 158 T C 0.696 175.734 174.700 0.564 0.000 1.084 158 T CA -0.821 61.660 62.100 0.634 0.000 1.008 158 T CB 1.925 71.102 68.868 0.514 0.000 1.170 158 T HN 0.193 nan 8.240 nan 0.000 0.509 159 K N 0.035 120.599 120.400 0.275 0.000 2.367 159 K HA 0.562 4.882 4.320 -0.001 0.000 0.194 159 K C 0.466 177.192 176.600 0.210 0.000 1.027 159 K CA 0.094 56.468 56.287 0.146 0.000 1.075 159 K CB 0.618 33.068 32.500 -0.084 0.000 0.845 159 K HN 0.775 nan 8.250 nan 0.000 0.529 160 A N 1.410 124.264 122.820 0.057 0.000 2.605 160 A HA 0.366 4.685 4.320 -0.001 0.000 0.294 160 A C -2.796 174.324 177.584 -0.773 0.000 1.062 160 A CA -1.127 50.721 52.037 -0.316 0.000 0.682 160 A CB 1.144 20.025 19.000 -0.197 0.000 1.278 160 A HN -0.159 nan 8.150 nan 0.000 0.410 161 P HA 0.169 nan 4.420 nan 0.000 0.214 161 P C -0.046 176.707 177.300 -0.912 0.000 1.807 161 P CA 0.211 62.316 63.100 -1.658 0.000 0.921 161 P CB -0.376 30.421 31.700 -1.506 0.000 1.835 162 S N -1.716 113.650 115.700 -0.557 0.000 2.608 162 S HA 0.320 4.789 4.470 -0.001 0.000 0.291 162 S C 1.314 175.800 174.600 -0.189 0.000 1.146 162 S CA -0.288 57.726 58.200 -0.310 0.000 1.043 162 S CB 0.760 63.838 63.200 -0.203 0.000 1.037 162 S HN -0.007 nan 8.310 nan 0.000 0.520 163 T N 2.268 116.732 114.554 -0.149 0.000 2.665 163 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 163 T C 2.047 176.728 174.700 -0.031 0.000 1.035 163 T CA 2.055 64.112 62.100 -0.071 0.000 1.151 163 T CB -0.788 68.079 68.868 -0.003 0.000 0.862 163 T HN 0.741 nan 8.240 nan 0.000 0.438 164 S N 0.811 116.491 115.700 -0.033 0.000 2.390 164 S HA -0.257 4.212 4.470 -0.001 0.000 0.234 164 S C 2.169 176.764 174.600 -0.007 0.000 1.063 164 S CA 1.846 60.037 58.200 -0.016 0.000 1.108 164 S CB -0.510 62.677 63.200 -0.022 0.000 0.975 164 S HN 0.605 nan 8.310 nan 0.000 0.442 165 A N -0.615 122.207 122.820 0.002 0.000 2.095 165 A HA 0.156 4.476 4.320 -0.001 0.000 0.212 165 A C 2.162 179.793 177.584 0.078 0.000 1.162 165 A CA 1.291 53.362 52.037 0.057 0.000 0.753 165 A CB -0.778 18.279 19.000 0.094 0.000 0.840 165 A HN 0.583 nan 8.150 nan 0.000 0.468 166 T N -0.130 114.469 114.554 0.075 0.000 2.833 166 T HA -0.117 4.233 4.350 -0.001 0.000 0.269 166 T C 1.820 176.434 174.700 -0.144 0.000 1.054 166 T CA 1.656 63.775 62.100 0.033 0.000 1.135 166 T CB -0.290 68.584 68.868 0.010 0.000 0.869 166 T HN 0.156 nan 8.240 nan 0.000 0.466 167 V N 1.574 121.380 119.914 -0.180 0.000 2.283 167 V HA -0.089 4.030 4.120 -0.001 0.000 0.243 167 V C 3.075 179.072 176.094 -0.163 0.000 1.039 167 V CA 2.079 64.167 62.300 -0.353 0.000 1.016 167 V CB -1.204 30.441 31.823 -0.296 0.000 0.650 167 V HN 0.586 nan 8.190 nan 0.000 0.449 168 K N 0.119 120.487 120.400 -0.053 0.000 2.052 168 K HA -0.333 3.986 4.320 -0.001 0.000 0.215 168 K C 2.268 178.852 176.600 -0.027 0.000 1.053 168 K CA 2.610 58.902 56.287 0.007 0.000 0.934 168 K CB -1.459 31.076 32.500 0.058 0.000 0.717 168 K HN 0.529 nan 8.250 nan 0.000 0.450 169 S N 0.411 116.057 115.700 -0.090 0.000 2.357 169 S HA 0.082 4.551 4.470 -0.001 0.000 0.221 169 S C 2.027 176.333 174.600 -0.489 0.000 1.031 169 S CA 1.136 59.162 58.200 -0.290 0.000 0.982 169 S CB -0.140 62.888 63.200 -0.287 0.000 0.853 169 S HN 0.421 nan 8.310 nan 0.000 0.458 170 L N 1.743 122.768 121.223 -0.331 0.000 2.465 170 L HA -0.016 4.323 4.340 -0.001 0.000 0.224 170 L C 1.869 178.770 176.870 0.050 0.000 1.145 170 L CA 0.359 55.076 54.840 -0.205 0.000 0.834 170 L CB -0.488 41.445 42.059 -0.210 0.000 0.944 170 L HN 0.243 nan 8.230 nan 0.000 0.451 171 N N -0.166 118.570 118.700 0.060 0.000 2.106 171 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 171 N C 1.925 177.478 175.510 0.072 0.000 1.029 171 N CA 1.217 54.368 53.050 0.168 0.000 0.848 171 N CB -0.363 38.219 38.487 0.158 0.000 1.007 171 N HN 0.046 nan 8.380 nan 0.000 0.423 172 V N 1.483 121.407 119.914 0.017 0.000 2.252 172 V HA -0.220 3.899 4.120 -0.001 0.000 0.249 172 V C 2.395 178.505 176.094 0.026 0.000 1.056 172 V CA 1.388 63.716 62.300 0.046 0.000 1.022 172 V CB -0.743 31.144 31.823 0.106 0.000 0.641 172 V HN 0.210 nan 8.190 nan 0.000 0.445 173 L N 1.162 122.347 121.223 -0.063 0.000 2.017 173 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 173 L C 2.592 179.419 176.870 -0.071 0.000 1.073 173 L CA 2.759 57.536 54.840 -0.105 0.000 0.745 173 L CB -1.019 40.913 42.059 -0.213 0.000 0.894 173 L HN 0.608 nan 8.230 nan 0.000 0.432 174 T N -3.564 110.989 114.554 -0.002 0.000 3.163 174 T HA -0.050 4.299 4.350 -0.001 0.000 0.260 174 T C 1.801 176.471 174.700 -0.050 0.000 1.156 174 T CA 0.767 62.853 62.100 -0.023 0.000 1.072 174 T CB -0.750 68.132 68.868 0.023 0.000 0.937 174 T HN 0.521 nan 8.240 nan 0.000 0.528 175 S N 0.780 116.470 115.700 -0.017 0.000 2.496 175 S HA 0.123 4.592 4.470 -0.001 0.000 0.224 175 S C 1.783 176.369 174.600 -0.024 0.000 0.996 175 S CA -0.237 57.953 58.200 -0.017 0.000 0.927 175 S CB -0.457 62.753 63.200 0.016 0.000 0.774 175 S HN 0.488 nan 8.310 nan 0.000 0.524 176 I N 1.707 122.261 120.570 -0.028 0.000 2.490 176 I HA 0.396 4.566 4.170 -0.001 0.000 0.234 176 I C 1.322 177.384 176.117 -0.092 0.000 1.066 176 I CA 0.713 62.001 61.300 -0.019 0.000 1.405 176 I CB -1.432 36.586 38.000 0.030 0.000 1.191 176 I HN 0.471 nan 8.210 nan 0.000 0.433 177 A N 0.735 123.469 122.820 -0.143 0.000 2.556 177 A HA 0.775 5.095 4.320 -0.001 0.000 0.294 177 A C -1.066 176.338 177.584 -0.299 0.000 1.091 177 A CA -0.410 51.436 52.037 -0.318 0.000 0.704 177 A CB 2.042 20.701 19.000 -0.569 0.000 1.300 177 A HN 0.199 nan 8.150 nan 0.000 0.406 178 I N 2.443 122.760 120.570 -0.421 0.000 2.418 178 I HA 0.387 4.556 4.170 -0.001 0.000 0.287 178 I C -2.160 173.679 176.117 -0.464 0.000 1.008 178 I CA -2.024 59.051 61.300 -0.374 0.000 1.104 178 I CB 2.428 40.245 38.000 -0.305 0.000 1.264 178 I HN 0.498 nan 8.210 nan 0.000 0.438 179 P HA 0.207 nan 4.420 nan 0.000 0.274 179 P C -0.126 176.962 177.300 -0.354 0.000 1.237 179 P CA -0.404 62.273 63.100 -0.705 0.000 0.793 179 P CB 1.437 32.455 31.700 -1.137 0.000 0.977 180 K N 0.005 120.266 120.400 -0.231 0.000 2.031 180 K HA 0.059 4.378 4.320 -0.001 0.000 0.205 180 K C 0.413 176.935 176.600 -0.130 0.000 1.049 180 K CA 1.093 57.289 56.287 -0.151 0.000 0.939 180 K CB -0.046 32.395 32.500 -0.099 0.000 0.717 180 K HN 0.272 nan 8.250 nan 0.000 0.438 181 V N 1.637 121.470 119.914 -0.135 0.000 2.735 181 V HA 0.348 4.467 4.120 -0.001 0.000 0.310 181 V C -0.480 175.541 176.094 -0.121 0.000 1.061 181 V CA -0.836 61.413 62.300 -0.085 0.000 0.913 181 V CB 2.126 33.909 31.823 -0.066 0.000 1.005 181 V HN 0.084 nan 8.190 nan 0.000 0.428 182 I N 3.002 123.510 120.570 -0.103 0.000 2.354 182 I HA 0.428 4.597 4.170 -0.001 0.000 0.292 182 I C -0.510 175.480 176.117 -0.212 0.000 0.989 182 I CA -0.424 60.813 61.300 -0.104 0.000 1.188 182 I CB 1.352 39.353 38.000 0.003 0.000 1.342 182 I HN 0.730 nan 8.210 nan 0.000 0.457 183 H N 5.252 124.088 119.070 -0.389 0.000 2.459 183 H HA 0.647 5.202 4.556 -0.001 0.000 0.332 183 H C -0.547 174.624 175.328 -0.261 0.000 1.094 183 H CA -0.213 55.602 56.048 -0.387 0.000 1.224 183 H CB 1.205 30.600 29.762 -0.611 0.000 1.449 183 H HN 0.676 nan 8.280 nan 0.000 0.484 184 S N 3.249 118.789 115.700 -0.266 0.000 2.656 184 S HA 0.239 4.708 4.470 -0.001 0.000 0.273 184 S C -1.122 173.548 174.600 0.116 0.000 1.168 184 S CA -1.087 57.050 58.200 -0.104 0.000 0.817 184 S CB 1.389 64.273 63.200 -0.527 0.000 1.146 184 S HN 0.741 nan 8.310 nan 0.000 0.475 185 D N 0.243 120.819 120.400 0.293 0.000 2.398 185 D HA 0.124 4.763 4.640 -0.001 0.000 0.247 185 D C -0.065 176.499 176.300 0.440 0.000 1.227 185 D CA -0.475 53.723 54.000 0.329 0.000 0.980 185 D CB 0.227 41.194 40.800 0.279 0.000 1.106 185 D HN 0.677 nan 8.370 nan 0.000 0.493 186 Q N -0.275 119.655 119.800 0.217 0.000 2.297 186 Q HA 0.237 4.576 4.340 -0.001 0.000 0.265 186 Q C 0.571 176.574 176.000 0.005 0.000 0.904 186 Q CA -0.352 55.499 55.803 0.080 0.000 0.969 186 Q CB 0.298 28.980 28.738 -0.093 0.000 1.115 186 Q HN 0.473 nan 8.270 nan 0.000 0.433 187 G N 0.074 108.909 108.800 0.059 0.000 2.544 187 G HA2 0.209 4.169 3.960 -0.001 0.000 0.242 187 G HA3 0.209 4.169 3.960 -0.001 0.000 0.242 187 G C 1.022 175.754 174.900 -0.280 0.000 1.247 187 G CA 0.198 45.186 45.100 -0.186 0.000 0.840 187 G HN 0.324 nan 8.290 nan 0.000 0.578 188 A N 2.177 124.825 122.820 -0.286 0.000 1.881 188 A HA -0.073 4.246 4.320 -0.001 0.000 0.219 188 A C 2.844 180.257 177.584 -0.284 0.000 1.215 188 A CA 3.183 55.075 52.037 -0.242 0.000 0.648 188 A CB -1.123 17.740 19.000 -0.227 0.000 0.832 188 A HN 1.636 nan 8.150 nan 0.000 0.455 189 A N -1.765 120.767 122.820 -0.481 0.000 2.032 189 A HA -0.033 4.286 4.320 -0.001 0.000 0.221 189 A C 1.761 179.117 177.584 -0.379 0.000 1.165 189 A CA 1.925 53.681 52.037 -0.469 0.000 0.645 189 A CB -0.686 17.965 19.000 -0.582 0.000 0.807 189 A HN 0.552 nan 8.150 nan 0.000 0.453 190 F N -0.462 119.362 119.950 -0.209 0.000 2.656 190 F HA 0.088 4.614 4.527 -0.001 0.000 0.291 190 F C 2.314 178.255 175.800 0.234 0.000 1.122 190 F CA 1.104 58.987 58.000 -0.195 0.000 1.427 190 F CB -0.931 38.078 39.000 0.014 0.000 1.125 190 F HN 0.238 nan 8.300 nan 0.000 0.583 191 T N -2.451 112.231 114.554 0.213 0.000 3.086 191 T HA 0.149 4.498 4.350 -0.001 0.000 0.250 191 T C 0.865 175.605 174.700 0.066 0.000 1.074 191 T CA 0.125 62.252 62.100 0.045 0.000 0.988 191 T CB -0.766 67.984 68.868 -0.196 0.000 0.988 191 T HN 0.108 nan 8.240 nan 0.000 0.530 192 S N 0.990 116.762 115.700 0.119 0.000 2.596 192 S HA 0.305 4.775 4.470 -0.001 0.000 0.260 192 S C 1.333 176.025 174.600 0.152 0.000 1.336 192 S CA -0.406 57.854 58.200 0.099 0.000 0.993 192 S CB 1.050 64.301 63.200 0.084 0.000 0.923 192 S HN 0.158 nan 8.310 nan 0.000 0.567 193 S N 1.240 117.001 115.700 0.101 0.000 2.338 193 S HA -0.092 4.378 4.470 -0.001 0.000 0.218 193 S C 2.135 176.814 174.600 0.132 0.000 1.032 193 S CA 1.605 59.862 58.200 0.096 0.000 0.999 193 S CB -1.186 62.048 63.200 0.057 0.000 0.905 193 S HN 0.884 nan 8.310 nan 0.000 0.439 194 T N 1.937 116.569 114.554 0.131 0.000 2.620 194 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 194 T C 1.458 176.299 174.700 0.235 0.000 1.044 194 T CA 1.799 63.992 62.100 0.154 0.000 1.161 194 T CB -0.596 68.351 68.868 0.132 0.000 0.862 194 T HN 0.369 nan 8.240 nan 0.000 0.438 195 F N 1.790 121.812 119.950 0.120 0.000 2.234 195 F HA 0.154 4.680 4.527 -0.001 0.000 0.299 195 F C 2.425 178.371 175.800 0.243 0.000 1.087 195 F CA 0.566 58.668 58.000 0.170 0.000 1.340 195 F CB -0.588 38.498 39.000 0.144 0.000 1.031 195 F HN 0.149 nan 8.300 nan 0.000 0.500 196 A N 0.278 123.236 122.820 0.230 0.000 1.933 196 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 196 A C 2.113 179.715 177.584 0.031 0.000 1.175 196 A CA 2.050 54.157 52.037 0.117 0.000 0.628 196 A CB -1.442 17.639 19.000 0.136 0.000 0.814 196 A HN 0.450 nan 8.150 nan 0.000 0.444 197 E N -1.626 118.614 120.200 0.066 0.000 2.107 197 E HA -0.203 4.147 4.350 -0.001 0.000 0.191 197 E C 1.813 178.426 176.600 0.020 0.000 0.982 197 E CA 1.182 57.603 56.400 0.034 0.000 0.809 197 E CB -1.111 28.621 29.700 0.054 0.000 0.756 197 E HN 0.893 nan 8.360 nan 0.000 0.459 198 W N 0.895 122.107 121.300 -0.146 0.000 2.358 198 W HA 0.014 4.673 4.660 -0.001 0.000 0.303 198 W C 2.580 178.932 176.519 -0.278 0.000 1.208 198 W CA 2.329 59.559 57.345 -0.191 0.000 1.274 198 W CB -0.008 29.338 29.460 -0.189 0.000 1.138 198 W HN 0.363 nan 8.180 nan 0.000 0.515 199 A N 0.503 123.234 122.820 -0.147 0.000 1.902 199 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 199 A C 2.037 179.413 177.584 -0.346 0.000 1.181 199 A CA 2.015 53.850 52.037 -0.337 0.000 0.623 199 A CB -0.955 17.891 19.000 -0.257 0.000 0.818 199 A HN 0.389 nan 8.150 nan 0.000 0.443 200 K N -0.378 119.887 120.400 -0.225 0.000 2.097 200 K HA -0.139 4.180 4.320 -0.001 0.000 0.205 200 K C 1.872 178.346 176.600 -0.210 0.000 1.050 200 K CA 1.370 57.550 56.287 -0.179 0.000 0.938 200 K CB -0.155 32.280 32.500 -0.108 0.000 0.718 200 K HN 0.576 nan 8.250 nan 0.000 0.442 201 E N 0.031 120.082 120.200 -0.249 0.000 2.171 201 E HA -0.193 4.157 4.350 -0.001 0.000 0.197 201 E C 1.360 177.780 176.600 -0.300 0.000 0.997 201 E CA 1.324 57.572 56.400 -0.254 0.000 0.810 201 E CB 0.162 29.695 29.700 -0.278 0.000 0.738 201 E HN 0.219 nan 8.360 nan 0.000 0.467 202 R N -1.498 118.755 120.500 -0.412 0.000 2.432 202 R HA 0.173 4.512 4.340 -0.001 0.000 0.260 202 R C 0.727 176.844 176.300 -0.305 0.000 0.935 202 R CA 0.448 56.307 56.100 -0.401 0.000 1.080 202 R CB 1.147 31.092 30.300 -0.591 0.000 1.155 202 R HN 0.161 nan 8.270 nan 0.000 0.531 203 G N 1.794 110.444 108.800 -0.250 0.000 2.198 203 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.260 203 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.260 203 G C 0.029 174.825 174.900 -0.173 0.000 1.025 203 G CA -0.041 44.952 45.100 -0.178 0.000 0.769 203 G HN 0.265 nan 8.290 nan 0.000 0.507 204 I N 1.215 121.652 120.570 -0.221 0.000 2.325 204 I HA 0.222 4.391 4.170 -0.001 0.000 0.291 204 I C 0.957 177.006 176.117 -0.113 0.000 1.019 204 I CA -0.933 60.257 61.300 -0.183 0.000 1.302 204 I CB 0.866 38.724 38.000 -0.237 0.000 1.401 204 I HN 0.184 nan 8.210 nan 0.000 0.485 205 H N 7.640 126.622 119.070 -0.147 0.000 2.722 205 H HA 0.325 4.880 4.556 -0.001 0.000 0.328 205 H C -0.986 174.257 175.328 -0.142 0.000 1.067 205 H CA -0.256 55.721 56.048 -0.118 0.000 1.447 205 H CB 1.005 30.709 29.762 -0.098 0.000 1.469 205 H HN 0.469 nan 8.280 nan 0.000 0.544 206 L N 4.830 125.750 121.223 -0.505 0.000 2.275 206 L HA 0.251 4.590 4.340 -0.001 0.000 0.288 206 L C 0.230 176.781 176.870 -0.531 0.000 1.046 206 L CA -0.257 54.310 54.840 -0.455 0.000 0.805 206 L CB 1.315 43.173 42.059 -0.336 0.000 1.193 206 L HN 0.619 nan 8.230 nan 0.000 0.426 207 E N 2.690 122.585 120.200 -0.507 0.000 2.210 207 E HA 0.543 4.893 4.350 -0.001 0.000 0.266 207 E C -1.660 174.501 176.600 -0.732 0.000 0.883 207 E CA -0.536 55.654 56.400 -0.349 0.000 0.761 207 E CB 1.490 31.120 29.700 -0.116 0.000 1.156 207 E HN 0.252 nan 8.360 nan 0.000 0.412 208 F N 2.063 121.892 119.950 -0.203 0.000 2.507 208 F HA 0.297 4.823 4.527 -0.002 0.000 0.325 208 F C 0.353 176.031 175.800 -0.204 0.000 1.116 208 F CA -0.883 56.987 58.000 -0.217 0.000 0.930 208 F CB 1.991 40.947 39.000 -0.073 0.000 1.146 208 F HN 0.359 nan 8.300 nan 0.000 0.447 209 S N 0.528 116.216 115.700 -0.019 0.000 2.562 209 S HA 0.233 4.702 4.470 -0.001 0.000 0.281 209 S C 0.238 174.916 174.600 0.131 0.000 1.333 209 S CA -0.680 57.597 58.200 0.128 0.000 1.052 209 S CB 0.827 64.179 63.200 0.253 0.000 0.884 209 S HN 0.811 nan 8.310 nan 0.000 0.506 210 T N 1.344 115.969 114.554 0.118 0.000 2.928 210 T HA 0.298 4.648 4.350 -0.001 0.000 0.305 210 T C -2.593 172.141 174.700 0.057 0.000 1.035 210 T CA -1.298 60.852 62.100 0.084 0.000 1.145 210 T CB -0.473 68.449 68.868 0.090 0.000 0.963 210 T HN 0.511 nan 8.240 nan 0.000 0.545 211 P HA 0.105 nan 4.420 nan 0.000 0.265 211 P C -0.065 177.202 177.300 -0.055 0.000 1.187 211 P CA 0.139 63.133 63.100 -0.177 0.000 0.766 211 P CB -0.095 31.427 31.700 -0.296 0.000 0.820 212 Y N -1.606 118.732 120.300 0.064 0.000 3.297 212 Y HA -0.353 4.196 4.550 -0.001 0.000 0.442 212 Y C 1.400 177.336 175.900 0.060 0.000 1.265 212 Y CA 2.147 60.280 58.100 0.055 0.000 2.337 212 Y CB -2.874 35.609 38.460 0.040 0.000 0.876 212 Y HN 0.656 nan 8.280 nan 0.000 0.487 213 H N 1.399 120.584 119.070 0.192 0.000 2.741 213 H HA 0.642 5.198 4.556 -0.001 0.000 0.261 213 H C -2.325 173.079 175.328 0.127 0.000 1.365 213 H CA -1.624 54.508 56.048 0.140 0.000 1.266 213 H CB -0.087 29.749 29.762 0.123 0.000 1.485 213 H HN 0.193 nan 8.280 nan 0.000 0.529 214 P HA 0.351 nan 4.420 nan 0.000 0.274 214 P C -0.512 176.864 177.300 0.126 0.000 1.231 214 P CA -0.203 62.978 63.100 0.135 0.000 0.790 214 P CB 1.648 33.418 31.700 0.118 0.000 0.951 215 Q N 0.422 120.324 119.800 0.169 0.000 2.435 215 Q HA 0.558 4.897 4.340 -0.001 0.000 0.282 215 Q C -1.112 174.916 176.000 0.046 0.000 1.020 215 Q CA -0.431 55.445 55.803 0.121 0.000 0.820 215 Q CB 1.832 30.668 28.738 0.163 0.000 1.436 215 Q HN 0.560 nan 8.270 nan 0.000 0.395 216 S N 0.137 115.777 115.700 -0.099 0.000 3.888 216 S HA 0.562 5.031 4.470 -0.001 0.000 0.307 216 S C -0.931 173.527 174.600 -0.237 0.000 1.122 216 S CA -0.249 57.749 58.200 -0.338 0.000 1.197 216 S CB 0.273 63.125 63.200 -0.580 0.000 1.533 216 S HN 0.791 nan 8.310 nan 0.000 0.696 217 S N 0.052 115.541 115.700 -0.352 0.000 2.768 217 S HA 0.708 5.177 4.470 -0.001 0.000 0.300 217 S C 1.317 175.810 174.600 -0.179 0.000 1.122 217 S CA -0.153 57.935 58.200 -0.186 0.000 0.995 217 S CB 0.493 63.606 63.200 -0.144 0.000 1.195 217 S HN 0.952 nan 8.310 nan 0.000 0.547 218 G N 0.817 109.546 108.800 -0.118 0.000 2.545 218 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 218 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 218 G C 1.240 176.058 174.900 -0.138 0.000 1.218 218 G CA 1.278 46.314 45.100 -0.107 0.000 0.787 218 G HN 0.817 nan 8.290 nan 0.000 0.571 219 K N -0.205 120.110 120.400 -0.142 0.000 2.059 219 K HA -0.129 4.190 4.320 -0.001 0.000 0.212 219 K C 2.589 179.072 176.600 -0.195 0.000 1.050 219 K CA 1.832 58.029 56.287 -0.150 0.000 0.927 219 K CB -0.341 32.084 32.500 -0.125 0.000 0.714 219 K HN 0.206 nan 8.250 nan 0.000 0.447 220 V N 1.264 121.003 119.914 -0.292 0.000 2.358 220 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 220 V C 2.054 177.984 176.094 -0.275 0.000 1.047 220 V CA 1.979 64.052 62.300 -0.377 0.000 1.035 220 V CB -0.503 30.830 31.823 -0.816 0.000 0.658 220 V HN 0.394 nan 8.190 nan 0.000 0.452 221 E N -0.010 120.045 120.200 -0.243 0.000 2.058 221 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 221 E C 2.515 179.043 176.600 -0.119 0.000 0.997 221 E CA 1.440 57.747 56.400 -0.156 0.000 0.801 221 E CB -0.173 29.453 29.700 -0.124 0.000 0.746 221 E HN 0.532 nan 8.360 nan 0.000 0.450 222 R N 0.631 121.058 120.500 -0.122 0.000 2.070 222 R HA -0.132 4.207 4.340 -0.001 0.000 0.233 222 R C 2.376 178.610 176.300 -0.109 0.000 1.137 222 R CA 1.307 57.344 56.100 -0.105 0.000 0.945 222 R CB -0.224 30.013 30.300 -0.106 0.000 0.845 222 R HN -0.093 nan 8.270 nan 0.000 0.430 223 K N 0.901 121.224 120.400 -0.129 0.000 2.063 223 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 223 K C 1.741 178.274 176.600 -0.112 0.000 1.048 223 K CA 1.453 57.663 56.287 -0.129 0.000 0.928 223 K CB -0.173 32.240 32.500 -0.146 0.000 0.713 223 K HN 0.116 nan 8.250 nan 0.000 0.442 224 N N -0.251 118.386 118.700 -0.106 0.000 2.289 224 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 224 N C 1.654 177.128 175.510 -0.061 0.000 1.016 224 N CA 1.014 54.020 53.050 -0.074 0.000 0.872 224 N CB -0.055 38.394 38.487 -0.064 0.000 0.973 224 N HN 0.183 nan 8.380 nan 0.000 0.433 225 S N 1.034 116.693 115.700 -0.068 0.000 2.335 225 S HA -0.102 4.367 4.470 -0.001 0.000 0.217 225 S C 1.265 175.827 174.600 -0.064 0.000 1.032 225 S CA 1.024 59.190 58.200 -0.057 0.000 0.985 225 S CB -0.158 63.008 63.200 -0.057 0.000 0.896 225 S HN 0.171 nan 8.310 nan 0.000 0.445 226 D N 1.484 121.839 120.400 -0.076 0.000 2.127 226 D HA -0.147 4.492 4.640 -0.001 0.000 0.190 226 D C 1.891 178.138 176.300 -0.088 0.000 1.000 226 D CA 1.592 55.542 54.000 -0.083 0.000 0.839 226 D CB -0.669 40.072 40.800 -0.098 0.000 0.955 226 D HN 0.459 nan 8.370 nan 0.000 0.446 227 I N 1.087 121.600 120.570 -0.095 0.000 2.118 227 I HA -0.350 3.820 4.170 -0.001 0.000 0.241 227 I C 2.848 178.916 176.117 -0.083 0.000 1.070 227 I CA 2.320 63.563 61.300 -0.095 0.000 1.327 227 I CB -0.553 37.396 38.000 -0.086 0.000 1.034 227 I HN 0.073 nan 8.210 nan 0.000 0.405 228 K N 0.807 121.166 120.400 -0.067 0.000 2.032 228 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 228 K C 2.183 178.742 176.600 -0.068 0.000 1.048 228 K CA 1.923 58.173 56.287 -0.062 0.000 0.927 228 K CB -0.959 31.516 32.500 -0.042 0.000 0.712 228 K HN 0.360 nan 8.250 nan 0.000 0.441 229 R N -0.912 119.551 120.500 -0.062 0.000 2.055 229 R HA 0.052 4.391 4.340 -0.001 0.000 0.228 229 R C 2.401 178.664 176.300 -0.061 0.000 1.143 229 R CA 1.022 57.088 56.100 -0.056 0.000 0.945 229 R CB -0.534 29.738 30.300 -0.047 0.000 0.841 229 R HN 0.338 nan 8.270 nan 0.000 0.429 230 L N 1.441 122.623 121.223 -0.069 0.000 2.137 230 L HA -0.202 4.137 4.340 -0.001 0.000 0.213 230 L C 1.904 178.729 176.870 -0.076 0.000 1.085 230 L CA 1.578 56.374 54.840 -0.074 0.000 0.760 230 L CB -0.660 41.341 42.059 -0.095 0.000 0.893 230 L HN 0.177 nan 8.230 nan 0.000 0.434 231 L N -0.711 120.458 121.223 -0.090 0.000 2.044 231 L HA -0.124 4.215 4.340 -0.001 0.000 0.205 231 L C 2.663 179.467 176.870 -0.111 0.000 1.075 231 L CA 2.429 57.202 54.840 -0.111 0.000 0.747 231 L CB -1.357 40.615 42.059 -0.145 0.000 0.903 231 L HN 0.594 nan 8.230 nan 0.000 0.435 232 T N -1.950 112.546 114.554 -0.098 0.000 2.821 232 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 232 T C 1.813 176.481 174.700 -0.053 0.000 1.046 232 T CA 1.437 63.486 62.100 -0.084 0.000 1.139 232 T CB -0.488 68.338 68.868 -0.069 0.000 0.871 232 T HN 0.555 nan 8.240 nan 0.000 0.454 233 K N 1.622 121.997 120.400 -0.042 0.000 1.984 233 K HA 0.008 4.327 4.320 -0.001 0.000 0.209 233 K C 1.680 178.275 176.600 -0.009 0.000 1.046 233 K CA 1.071 57.344 56.287 -0.022 0.000 0.934 233 K CB -0.772 31.715 32.500 -0.020 0.000 0.717 233 K HN 0.355 nan 8.250 nan 0.000 0.438 234 L N 2.248 123.465 121.223 -0.010 0.000 2.930 234 L HA 0.095 4.435 4.340 -0.001 0.000 0.250 234 L C 1.179 178.071 176.870 0.036 0.000 1.320 234 L CA -0.354 54.495 54.840 0.015 0.000 1.163 234 L CB 0.005 42.072 42.059 0.013 0.000 1.542 234 L HN 0.390 nan 8.230 nan 0.000 0.428 235 L N -2.559 118.675 121.223 0.019 0.000 2.815 235 L HA 0.194 4.533 4.340 -0.001 0.000 0.241 235 L C 1.414 178.310 176.870 0.044 0.000 1.047 235 L CA 0.845 55.702 54.840 0.028 0.000 0.939 235 L CB 0.314 42.331 42.059 -0.069 0.000 1.490 235 L HN -0.076 nan 8.230 nan 0.000 0.510 236 V N -0.010 119.916 119.914 0.021 0.000 2.685 236 V HA 0.255 4.375 4.120 -0.001 0.000 0.244 236 V C 2.211 178.322 176.094 0.028 0.000 1.054 236 V CA 1.410 63.724 62.300 0.023 0.000 1.076 236 V CB 0.137 31.965 31.823 0.008 0.000 0.725 236 V HN 0.524 nan 8.190 nan 0.000 0.467 237 G N 0.799 109.615 108.800 0.026 0.000 2.421 237 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.216 237 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.216 237 G C 0.973 175.896 174.900 0.038 0.000 1.171 237 G CA 0.150 45.266 45.100 0.027 0.000 0.775 237 G HN 0.481 nan 8.290 nan 0.000 0.543 238 R N 0.953 121.484 120.500 0.052 0.000 2.310 238 R HA 0.264 4.603 4.340 -0.001 0.000 0.316 238 R C -2.064 174.294 176.300 0.097 0.000 1.004 238 R CA -1.653 54.487 56.100 0.067 0.000 0.900 238 R CB 2.228 32.569 30.300 0.068 0.000 1.152 238 R HN 0.189 nan 8.270 nan 0.000 0.513 239 P HA -0.095 nan 4.420 nan 0.000 0.197 239 P C 1.015 178.416 177.300 0.168 0.000 1.043 239 P CA 0.885 64.047 63.100 0.102 0.000 0.815 239 P CB -0.023 31.719 31.700 0.071 0.000 0.666 240 T N -0.537 114.100 114.554 0.139 0.000 3.278 240 T HA 0.124 4.473 4.350 -0.001 0.000 0.251 240 T C 0.596 175.342 174.700 0.077 0.000 1.039 240 T CA -0.021 62.177 62.100 0.162 0.000 0.935 240 T CB -0.988 67.940 68.868 0.100 0.000 1.034 240 T HN -0.055 nan 8.240 nan 0.000 0.575 241 K N 1.123 121.577 120.400 0.090 0.000 2.758 241 K HA 0.158 4.477 4.320 -0.001 0.000 0.208 241 K C 1.420 178.043 176.600 0.038 0.000 1.091 241 K CA -0.384 55.908 56.287 0.008 0.000 1.059 241 K CB -0.021 32.497 32.500 0.031 0.000 0.801 241 K HN 0.612 nan 8.250 nan 0.000 0.470 242 W N -0.289 121.058 121.300 0.078 0.000 2.425 242 W HA -0.199 4.461 4.660 -0.000 0.000 0.277 242 W C 1.333 177.888 176.519 0.060 0.000 1.231 242 W CA 0.075 57.453 57.345 0.055 0.000 1.248 242 W CB -1.129 28.354 29.460 0.038 0.000 1.117 242 W HN 0.101 nan 8.180 nan 0.000 0.568 243 Y N 3.135 123.135 120.300 -0.500 0.000 2.002 243 Y HA -0.347 4.203 4.550 0.000 0.000 0.268 243 Y C 2.260 178.075 175.900 -0.142 0.000 1.177 243 Y CA 2.809 60.648 58.100 -0.434 0.000 1.111 243 Y CB -0.835 37.313 38.460 -0.520 0.000 0.952 243 Y HN -0.177 nan 8.280 nan 0.000 0.491 244 D N -0.012 120.408 120.400 0.033 0.000 2.265 244 D HA -0.153 4.487 4.640 -0.001 0.000 0.208 244 D C 1.972 178.243 176.300 -0.048 0.000 0.977 244 D CA 1.507 55.509 54.000 0.003 0.000 0.871 244 D CB -0.157 40.689 40.800 0.076 0.000 0.925 244 D HN 0.438 nan 8.370 nan 0.000 0.485 245 L N -0.062 121.155 121.223 -0.009 0.000 2.477 245 L HA 0.059 4.399 4.340 -0.001 0.000 0.220 245 L C 2.374 179.229 176.870 -0.026 0.000 1.106 245 L CA -0.011 54.833 54.840 0.008 0.000 0.851 245 L CB -0.002 42.093 42.059 0.060 0.000 0.994 245 L HN -0.061 nan 8.230 nan 0.000 0.462 246 L N 0.451 121.646 121.223 -0.047 0.000 2.021 246 L HA -0.225 4.114 4.340 -0.001 0.000 0.215 246 L C -0.222 176.578 176.870 -0.117 0.000 1.074 246 L CA 1.842 56.638 54.840 -0.073 0.000 0.760 246 L CB -1.430 40.561 42.059 -0.113 0.000 0.889 246 L HN 0.240 nan 8.230 nan 0.000 0.433 247 P HA -0.156 nan 4.420 nan 0.000 0.217 247 P C 1.734 178.978 177.300 -0.093 0.000 1.148 247 P CA 1.251 64.288 63.100 -0.104 0.000 0.828 247 P CB 0.037 31.690 31.700 -0.078 0.000 0.783 248 V N -0.943 118.920 119.914 -0.084 0.000 2.346 248 V HA -0.158 3.961 4.120 -0.001 0.000 0.244 248 V C 2.474 178.449 176.094 -0.199 0.000 1.037 248 V CA 1.421 63.661 62.300 -0.101 0.000 1.029 248 V CB -1.411 30.385 31.823 -0.044 0.000 0.663 248 V HN -0.062 nan 8.190 nan 0.000 0.454 249 V N 0.164 119.979 119.914 -0.165 0.000 2.317 249 V HA -0.425 3.695 4.120 -0.001 0.000 0.251 249 V C 2.487 178.433 176.094 -0.247 0.000 1.065 249 V CA 2.664 64.847 62.300 -0.195 0.000 1.049 249 V CB -0.865 30.882 31.823 -0.127 0.000 0.651 249 V HN 0.610 nan 8.190 nan 0.000 0.450 250 Q N -0.508 119.161 119.800 -0.218 0.000 2.020 250 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 250 Q C 2.266 178.081 176.000 -0.308 0.000 0.982 250 Q CA 1.905 57.554 55.803 -0.257 0.000 0.838 250 Q CB -0.180 28.436 28.738 -0.204 0.000 0.899 250 Q HN 0.623 nan 8.270 nan 0.000 0.423 251 L N 0.089 121.166 121.223 -0.243 0.000 2.017 251 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 251 L C 2.550 179.204 176.870 -0.360 0.000 1.073 251 L CA 1.156 55.870 54.840 -0.211 0.000 0.745 251 L CB -0.682 41.319 42.059 -0.097 0.000 0.894 251 L HN 0.322 nan 8.230 nan 0.000 0.432 252 A N 0.272 122.733 122.820 -0.598 0.000 1.859 252 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 252 A C 2.246 179.559 177.584 -0.451 0.000 1.198 252 A CA 2.039 53.571 52.037 -0.841 0.000 0.629 252 A CB -1.051 17.471 19.000 -0.796 0.000 0.830 252 A HN 0.356 nan 8.150 nan 0.000 0.446 253 L N -0.257 120.743 121.223 -0.372 0.000 2.043 253 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 253 L C 2.143 178.807 176.870 -0.342 0.000 1.075 253 L CA 1.571 56.222 54.840 -0.315 0.000 0.752 253 L CB -0.587 41.284 42.059 -0.314 0.000 0.891 253 L HN 0.434 nan 8.230 nan 0.000 0.432 254 N N -0.508 117.927 118.700 -0.441 0.000 2.457 254 N HA -0.077 4.662 4.740 -0.001 0.000 0.180 254 N C 1.161 176.550 175.510 -0.202 0.000 1.050 254 N CA 0.676 53.407 53.050 -0.532 0.000 0.906 254 N CB -0.138 37.764 38.487 -0.975 0.000 0.968 254 N HN 0.428 nan 8.380 nan 0.000 0.445 255 N N 0.114 118.736 118.700 -0.129 0.000 2.254 255 N HA 0.012 4.751 4.740 -0.001 0.000 0.190 255 N C 0.044 175.584 175.510 0.049 0.000 1.107 255 N CA 0.140 53.195 53.050 0.009 0.000 0.869 255 N CB 0.335 38.873 38.487 0.086 0.000 0.983 255 N HN 0.001 nan 8.380 nan 0.000 0.487 256 T N 1.407 115.951 114.554 -0.017 0.000 2.934 256 T HA -0.147 4.202 4.350 -0.001 0.000 0.321 256 T C -0.219 174.535 174.700 0.090 0.000 1.080 256 T CA 0.494 62.606 62.100 0.020 0.000 1.132 256 T CB 0.150 68.981 68.868 -0.062 0.000 1.039 256 T HN 0.093 nan 8.240 nan 0.000 0.543 257 Y N 3.040 123.332 120.300 -0.015 0.000 2.316 257 Y HA 0.395 4.944 4.550 -0.001 0.000 0.331 257 Y C 0.422 176.306 175.900 -0.027 0.000 1.083 257 Y CA -1.278 56.814 58.100 -0.014 0.000 1.206 257 Y CB 0.716 39.165 38.460 -0.018 0.000 1.195 257 Y HN 0.530 nan 8.280 nan 0.000 0.497 258 S N 8.569 123.984 115.700 -0.475 0.000 2.448 258 S HA 0.274 4.743 4.470 -0.001 0.000 0.279 258 S C -1.822 172.189 174.600 -0.982 0.000 1.195 258 S CA -1.287 56.594 58.200 -0.533 0.000 1.051 258 S CB 0.782 63.833 63.200 -0.250 0.000 0.948 258 S HN 0.670 nan 8.310 nan 0.000 0.493 259 P HA -0.168 nan 4.420 nan 0.000 0.213 259 P C 1.658 178.762 177.300 -0.326 0.000 1.176 259 P CA 1.062 63.874 63.100 -0.479 0.000 0.919 259 P CB -0.089 31.470 31.700 -0.235 0.000 0.791 260 V N -1.306 118.478 119.914 -0.217 0.000 2.219 260 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 260 V C 1.499 177.532 176.094 -0.100 0.000 1.053 260 V CA 1.542 63.768 62.300 -0.124 0.000 1.009 260 V CB -1.257 30.512 31.823 -0.089 0.000 0.636 260 V HN 0.004 nan 8.190 nan 0.000 0.445 261 L N -0.109 121.051 121.223 -0.104 0.000 2.350 261 L HA 0.422 4.761 4.340 -0.001 0.000 0.275 261 L C 1.308 178.139 176.870 -0.066 0.000 1.099 261 L CA 0.504 55.333 54.840 -0.020 0.000 0.808 261 L CB 0.604 42.711 42.059 0.080 0.000 1.149 261 L HN 0.167 nan 8.230 nan 0.000 0.442 262 K N 2.470 122.824 120.400 -0.077 0.000 2.569 262 K HA 0.077 4.396 4.320 -0.001 0.000 0.193 262 K C -0.265 176.211 176.600 -0.205 0.000 1.026 262 K CA 0.915 57.141 56.287 -0.102 0.000 1.093 262 K CB -1.086 31.189 32.500 -0.375 0.000 0.849 262 K HN 0.503 nan 8.250 nan 0.000 0.509 263 Y N -0.924 119.527 120.300 0.252 0.000 2.662 263 Y HA 0.465 5.014 4.550 -0.001 0.000 0.335 263 Y C 0.919 176.932 175.900 0.188 0.000 1.066 263 Y CA -1.162 57.061 58.100 0.205 0.000 1.116 263 Y CB 1.737 40.266 38.460 0.115 0.000 1.308 263 Y HN 0.043 nan 8.280 nan 0.000 0.502 264 T N -2.148 112.616 114.554 0.351 0.000 2.928 264 T HA 0.306 4.656 4.350 -0.001 0.000 0.284 264 T C -2.318 172.483 174.700 0.168 0.000 1.008 264 T CA -2.200 60.030 62.100 0.217 0.000 1.057 264 T CB 1.700 70.686 68.868 0.197 0.000 1.018 264 T HN 0.251 nan 8.240 nan 0.000 0.493 265 P HA -0.175 nan 4.420 nan 0.000 0.216 265 P C 1.263 178.679 177.300 0.192 0.000 1.153 265 P CA 1.497 64.621 63.100 0.040 0.000 0.858 265 P CB -0.153 31.447 31.700 -0.167 0.000 0.789 266 H N -0.241 118.904 119.070 0.126 0.000 2.265 266 H HA -0.177 4.378 4.556 -0.001 0.000 0.295 266 H C 2.164 177.648 175.328 0.259 0.000 1.084 266 H CA 2.058 58.303 56.048 0.328 0.000 1.261 266 H CB -0.384 29.543 29.762 0.275 0.000 1.360 266 H HN 0.075 nan 8.280 nan 0.000 0.487 267 Q N -0.201 119.848 119.800 0.415 0.000 2.112 267 Q HA -0.190 4.149 4.340 -0.001 0.000 0.206 267 Q C 2.567 178.629 176.000 0.103 0.000 0.987 267 Q CA 1.830 57.800 55.803 0.278 0.000 0.858 267 Q CB -0.079 28.816 28.738 0.262 0.000 0.905 267 Q HN 0.524 nan 8.270 nan 0.000 0.420 268 L N -0.355 120.905 121.223 0.061 0.000 2.109 268 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 268 L C 2.235 179.043 176.870 -0.104 0.000 1.086 268 L CA 0.416 55.228 54.840 -0.046 0.000 0.760 268 L CB -0.251 41.800 42.059 -0.013 0.000 0.910 268 L HN 0.242 nan 8.230 nan 0.000 0.437 269 L N -0.975 120.150 121.223 -0.163 0.000 2.049 269 L HA -0.068 4.271 4.340 -0.001 0.000 0.203 269 L C 1.998 178.614 176.870 -0.423 0.000 1.074 269 L CA 1.859 56.444 54.840 -0.426 0.000 0.749 269 L CB -0.389 41.200 42.059 -0.784 0.000 0.907 269 L HN 0.039 nan 8.230 nan 0.000 0.439 270 F N -0.482 119.423 119.950 -0.075 0.000 2.698 270 F HA 0.299 4.825 4.527 -0.002 0.000 0.295 270 F C 1.803 177.606 175.800 0.005 0.000 1.124 270 F CA 0.433 58.400 58.000 -0.055 0.000 1.426 270 F CB -0.113 38.803 39.000 -0.140 0.000 1.120 270 F HN 0.239 nan 8.300 nan 0.000 0.583 271 G N 1.727 110.618 108.800 0.151 0.000 2.143 271 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.248 271 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.248 271 G C -0.120 174.846 174.900 0.110 0.000 0.991 271 G CA 0.407 45.554 45.100 0.078 0.000 0.689 271 G HN 0.430 nan 8.290 nan 0.000 0.522 272 I N -4.268 116.419 120.570 0.195 0.000 2.913 272 I HA 0.635 4.804 4.170 -0.001 0.000 0.302 272 I C -0.729 175.526 176.117 0.230 0.000 1.246 272 I CA -1.849 59.559 61.300 0.180 0.000 1.010 272 I CB 1.283 39.379 38.000 0.159 0.000 1.259 272 I HN -0.164 nan 8.210 nan 0.000 0.434 273 D N 2.752 123.238 120.400 0.143 0.000 2.493 273 D HA 0.081 4.720 4.640 -0.001 0.000 0.240 273 D C 0.253 176.570 176.300 0.029 0.000 1.142 273 D CA 0.475 54.529 54.000 0.089 0.000 0.872 273 D CB 1.080 41.909 40.800 0.048 0.000 1.173 273 D HN 0.702 nan 8.370 nan 0.000 0.467 274 S N 2.102 117.699 115.700 -0.172 0.000 2.579 274 S HA 0.008 4.477 4.470 -0.001 0.000 0.275 274 S C 1.037 175.526 174.600 -0.186 0.000 1.345 274 S CA -0.484 57.412 58.200 -0.507 0.000 1.031 274 S CB 0.431 63.113 63.200 -0.863 0.000 0.892 274 S HN 0.295 nan 8.310 nan 0.000 0.529 275 N N 1.551 120.177 118.700 -0.124 0.000 2.322 275 N HA 0.051 4.791 4.740 -0.001 0.000 0.194 275 N C -0.299 175.182 175.510 -0.048 0.000 1.126 275 N CA 0.391 53.408 53.050 -0.054 0.000 0.845 275 N CB 0.332 38.808 38.487 -0.017 0.000 0.976 275 N HN 0.758 nan 8.380 nan 0.000 0.475 276 T N -0.980 113.538 114.554 -0.060 0.000 3.209 276 T HA 0.378 4.727 4.350 -0.001 0.000 0.366 276 T C -3.095 171.614 174.700 0.015 0.000 1.293 276 T CA -1.804 60.288 62.100 -0.014 0.000 1.417 276 T CB 1.913 70.826 68.868 0.074 0.000 1.013 276 T HN -0.179 nan 8.240 nan 0.000 0.572 277 P HA 0.648 nan 4.420 nan 0.000 0.278 277 P C -0.951 176.312 177.300 -0.062 0.000 1.238 277 P CA -0.528 62.559 63.100 -0.020 0.000 0.794 277 P CB 0.643 32.308 31.700 -0.057 0.000 0.955 278 F N 0.000 119.923 119.950 -0.046 0.000 2.286 278 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 278 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 278 F CB 0.000 38.976 39.000 -0.041 0.000 1.145 278 F HN 0.000 nan 8.300 nan 0.000 0.574