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 3l2u_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 0.000 176.300 176.300 -0.001 0.000 2.045 116 D CA 0.000 54.000 54.000 0.000 0.000 0.868 116 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 117 R N 2.068 122.567 120.500 -0.002 0.000 2.410 117 R HA 0.668 5.007 4.340 -0.002 0.000 0.288 117 R C -2.095 174.204 176.300 -0.001 0.000 1.051 117 R CA -1.024 55.074 56.100 -0.003 0.000 1.021 117 R CB -1.071 29.226 30.300 -0.005 0.000 1.032 117 R HN 0.218 nan 8.270 nan 0.000 0.481 118 P HA 0.107 nan 4.420 nan 0.000 0.269 118 P C -1.043 176.255 177.300 -0.004 0.000 1.209 118 P CA -0.351 62.747 63.100 -0.004 0.000 0.776 118 P CB 0.637 32.331 31.700 -0.009 0.000 0.876 119 Q N 1.766 121.566 119.800 0.000 0.000 2.300 119 Q HA 0.218 4.557 4.340 -0.002 0.000 0.280 119 Q C 0.214 176.207 176.000 -0.012 0.000 1.033 119 Q CA 0.752 56.559 55.803 0.006 0.000 0.903 119 Q CB 0.275 29.023 28.738 0.018 0.000 1.195 119 Q HN 0.237 nan 8.270 nan 0.000 0.386 120 K N 2.686 123.079 120.400 -0.013 0.000 2.482 120 K HA 0.543 4.862 4.320 -0.002 0.000 0.257 120 K C -2.669 173.883 176.600 -0.080 0.000 0.969 120 K CA -2.325 53.933 56.287 -0.048 0.000 0.842 120 K CB 1.502 33.983 32.500 -0.032 0.000 1.359 120 K HN 0.283 nan 8.250 nan 0.000 0.441 121 P HA 0.070 nan 4.420 nan 0.000 0.268 121 P C -0.370 176.719 177.300 -0.352 0.000 1.208 121 P CA 0.270 63.111 63.100 -0.431 0.000 0.777 121 P CB 0.022 31.204 31.700 -0.864 0.000 0.875 122 F N -1.868 118.182 119.950 0.167 0.000 2.871 122 F HA -0.275 4.251 4.527 -0.002 0.000 0.326 122 F C 1.123 176.854 175.800 -0.115 0.000 0.675 122 F CA 0.383 58.366 58.000 -0.027 0.000 1.188 122 F CB -1.875 37.072 39.000 -0.089 0.000 1.567 122 F HN 0.277 nan 8.300 nan 0.000 0.325 123 D N 0.517 120.973 120.400 0.094 0.000 2.137 123 D HA 0.042 4.681 4.640 -0.002 0.000 0.202 123 D C 0.913 177.214 176.300 0.003 0.000 0.970 123 D CA 1.450 55.471 54.000 0.035 0.000 0.837 123 D CB 0.156 40.980 40.800 0.040 0.000 0.981 123 D HN 0.363 nan 8.370 nan 0.000 0.475 124 K N -0.525 119.917 120.400 0.071 0.000 2.525 124 K HA 0.274 4.593 4.320 -0.002 0.000 0.254 124 K C -1.756 174.998 176.600 0.255 0.000 0.934 124 K CA -0.566 55.714 56.287 -0.013 0.000 0.802 124 K CB 1.552 33.953 32.500 -0.165 0.000 1.295 124 K HN -0.302 nan 8.250 nan 0.000 0.433 125 F N 3.800 123.652 119.950 -0.163 0.000 2.427 125 F HA 0.432 4.958 4.527 -0.002 0.000 0.348 125 F C -0.665 175.041 175.800 -0.157 0.000 1.125 125 F CA -1.196 56.797 58.000 -0.012 0.000 0.989 125 F CB 0.739 39.775 39.000 0.060 0.000 1.165 125 F HN 0.344 nan 8.300 nan 0.000 0.442 126 F N 5.368 125.435 119.950 0.194 0.000 2.404 126 F HA 0.441 4.967 4.527 -0.002 0.000 0.358 126 F C 0.629 176.456 175.800 0.044 0.000 1.120 126 F CA -0.680 57.378 58.000 0.097 0.000 1.144 126 F CB 0.598 39.606 39.000 0.015 0.000 1.133 126 F HN 0.282 nan 8.300 nan 0.000 0.495 127 I N 0.058 120.684 120.570 0.094 0.000 2.493 127 I HA 0.815 4.984 4.170 -0.002 0.000 0.298 127 I C -1.242 174.808 176.117 -0.111 0.000 0.998 127 I CA -0.527 60.740 61.300 -0.056 0.000 1.137 127 I CB 2.119 40.002 38.000 -0.196 0.000 1.310 127 I HN 0.352 nan 8.210 nan 0.000 0.445 128 D N 2.802 123.172 120.400 -0.050 0.000 2.622 128 D HA 0.451 5.090 4.640 -0.002 0.000 0.255 128 D C -1.911 174.402 176.300 0.022 0.000 1.246 128 D CA -0.330 53.712 54.000 0.071 0.000 0.795 128 D CB 1.954 42.827 40.800 0.122 0.000 1.369 128 D HN 0.557 nan 8.370 nan 0.000 0.425 129 Y N 0.448 120.902 120.300 0.257 0.000 2.361 129 Y HA 0.623 5.173 4.550 -0.001 0.000 0.332 129 Y C 0.023 176.022 175.900 0.166 0.000 1.101 129 Y CA -0.603 57.615 58.100 0.196 0.000 1.137 129 Y CB 1.459 39.990 38.460 0.119 0.000 1.207 129 Y HN 0.169 nan 8.280 nan 0.000 0.463 130 I N 2.425 123.226 120.570 0.385 0.000 2.509 130 I HA 0.751 4.920 4.170 -0.002 0.000 0.293 130 I C 0.103 176.332 176.117 0.186 0.000 1.020 130 I CA -0.359 61.063 61.300 0.204 0.000 1.088 130 I CB 1.964 39.997 38.000 0.055 0.000 1.267 130 I HN 0.797 nan 8.210 nan 0.000 0.430 131 G N 5.659 114.484 108.800 0.041 0.000 2.354 131 G HA2 0.047 4.006 3.960 -0.002 0.000 0.582 131 G HA3 0.047 4.006 3.960 -0.002 0.000 0.582 131 G C -3.280 171.539 174.900 -0.136 0.000 1.316 131 G CA -1.149 43.810 45.100 -0.235 0.000 0.995 131 G HN 0.375 nan 8.290 nan 0.000 0.573 132 P HA 0.553 nan 4.420 nan 0.000 0.276 132 P C 0.027 177.129 177.300 -0.330 0.000 1.235 132 P CA -0.270 62.459 63.100 -0.618 0.000 0.772 132 P CB 0.654 32.160 31.700 -0.322 0.000 0.871 133 L N 4.952 125.983 121.223 -0.320 0.000 2.400 133 L HA 0.520 4.859 4.340 -0.002 0.000 0.264 133 L C -2.030 174.871 176.870 0.051 0.000 1.061 133 L CA -2.622 52.114 54.840 -0.173 0.000 0.799 133 L CB 0.379 42.194 42.059 -0.406 0.000 1.240 133 L HN 0.174 nan 8.230 nan 0.000 0.461 134 P HA 0.062 nan 4.420 nan 0.000 0.265 134 P C -2.504 175.017 177.300 0.367 0.000 1.187 134 P CA -0.710 62.517 63.100 0.212 0.000 0.766 134 P CB -0.251 31.573 31.700 0.208 0.000 0.820 135 P HA 0.036 nan 4.420 nan 0.000 0.262 135 P C -0.354 176.966 177.300 0.032 0.000 1.199 135 P CA 0.602 63.788 63.100 0.144 0.000 0.763 135 P CB 0.351 32.090 31.700 0.065 0.000 0.790 136 S N 3.482 119.093 115.700 -0.149 0.000 2.659 136 S HA 0.148 4.617 4.470 -0.002 0.000 0.312 136 S C -0.063 174.352 174.600 -0.308 0.000 1.114 136 S CA -0.375 57.565 58.200 -0.433 0.000 1.063 136 S CB 0.003 62.462 63.200 -1.234 0.000 0.996 136 S HN 0.413 nan 8.310 nan 0.000 0.478 137 Q N 2.531 122.193 119.800 -0.231 0.000 2.457 137 Q HA -0.215 4.124 4.340 -0.002 0.000 0.283 137 Q C 0.871 176.870 176.000 -0.002 0.000 1.234 137 Q CA 1.125 56.800 55.803 -0.213 0.000 0.877 137 Q CB -2.141 26.251 28.738 -0.576 0.000 1.250 137 Q HN 1.721 nan 8.270 nan 0.000 0.481 138 G N -1.079 107.717 108.800 -0.007 0.000 2.198 138 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.260 138 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.260 138 G C -0.284 174.592 174.900 -0.041 0.000 1.025 138 G CA 0.746 45.836 45.100 -0.017 0.000 0.769 138 G HN 0.443 nan 8.290 nan 0.000 0.507 139 Y N -1.788 118.495 120.300 -0.029 0.000 2.487 139 Y HA 0.689 5.238 4.550 -0.001 0.000 0.337 139 Y C 1.334 177.401 175.900 0.278 0.000 1.076 139 Y CA -0.999 57.178 58.100 0.127 0.000 1.115 139 Y CB 1.692 40.246 38.460 0.157 0.000 1.235 139 Y HN -0.053 nan 8.280 nan 0.000 0.468 140 L N 0.831 122.362 121.223 0.513 0.000 3.076 140 L HA 0.281 4.620 4.340 -0.002 0.000 0.271 140 L C -1.179 175.697 176.870 0.009 0.000 1.152 140 L CA 0.034 55.049 54.840 0.291 0.000 0.996 140 L CB 0.771 42.890 42.059 0.100 0.000 1.453 140 L HN 0.574 nan 8.230 nan 0.000 0.571 141 Y N -0.927 119.601 120.300 0.380 0.000 2.581 141 Y HA 0.555 5.104 4.550 -0.002 0.000 0.345 141 Y C -0.357 175.754 175.900 0.352 0.000 1.036 141 Y CA -0.992 57.258 58.100 0.249 0.000 1.042 141 Y CB 2.245 40.786 38.460 0.134 0.000 1.289 141 Y HN -0.454 nan 8.280 nan 0.000 0.471 142 V N 3.425 123.576 119.914 0.394 0.000 2.448 142 V HA 0.326 4.445 4.120 -0.002 0.000 0.295 142 V C -0.825 175.488 176.094 0.365 0.000 1.025 142 V CA -0.776 61.722 62.300 0.330 0.000 0.859 142 V CB 1.650 33.529 31.823 0.094 0.000 0.988 142 V HN 0.512 nan 8.190 nan 0.000 0.431 143 L N 6.496 127.897 121.223 0.297 0.000 2.305 143 L HA 0.558 4.897 4.340 -0.002 0.000 0.281 143 L C -0.288 176.623 176.870 0.069 0.000 1.085 143 L CA 0.418 55.245 54.840 -0.021 0.000 0.813 143 L CB 1.443 43.483 42.059 -0.032 0.000 1.157 143 L HN 0.448 nan 8.230 nan 0.000 0.436 144 V N 6.053 125.968 119.914 0.001 0.000 2.417 144 V HA 0.506 4.625 4.120 -0.002 0.000 0.291 144 V C -0.621 175.517 176.094 0.073 0.000 1.024 144 V CA -0.569 61.758 62.300 0.044 0.000 0.861 144 V CB 1.813 33.652 31.823 0.027 0.000 0.985 144 V HN 0.521 nan 8.190 nan 0.000 0.436 145 V N 5.990 125.986 119.914 0.137 0.000 2.419 145 V HA 0.445 4.564 4.120 -0.002 0.000 0.287 145 V C -0.394 175.814 176.094 0.191 0.000 1.017 145 V CA -0.563 61.839 62.300 0.170 0.000 0.844 145 V CB 1.691 33.655 31.823 0.235 0.000 1.011 145 V HN 0.566 nan 8.190 nan 0.000 0.429 146 V N 2.821 122.814 119.914 0.131 0.000 2.459 146 V HA 0.400 4.519 4.120 -0.002 0.000 0.295 146 V C -0.113 176.080 176.094 0.164 0.000 1.029 146 V CA -0.617 61.743 62.300 0.100 0.000 0.874 146 V CB 2.035 33.894 31.823 0.061 0.000 0.985 146 V HN 0.919 nan 8.190 nan 0.000 0.438 147 D N 3.651 124.134 120.400 0.138 0.000 2.383 147 D HA 0.275 4.914 4.640 -0.002 0.000 0.252 147 D C 1.379 177.854 176.300 0.291 0.000 1.166 147 D CA 0.767 54.923 54.000 0.260 0.000 0.879 147 D CB 1.796 42.761 40.800 0.274 0.000 1.164 147 D HN 0.582 nan 8.370 nan 0.000 0.462 148 G N 3.787 112.852 108.800 0.442 0.000 2.446 148 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.217 148 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.217 148 G C 1.273 176.293 174.900 0.200 0.000 1.168 148 G CA 0.615 45.989 45.100 0.457 0.000 0.771 148 G HN 0.546 nan 8.290 nan 0.000 0.551 149 M N 1.290 120.974 119.600 0.141 0.000 2.134 149 M HA -0.032 4.447 4.480 -0.002 0.000 0.262 149 M C 2.708 179.016 176.300 0.014 0.000 1.076 149 M CA 2.241 57.572 55.300 0.051 0.000 1.143 149 M CB -0.767 31.836 32.600 0.005 0.000 1.346 149 M HN 0.382 nan 8.290 nan 0.000 0.421 150 T N -3.256 111.299 114.554 0.003 0.000 3.051 150 T HA 0.245 4.594 4.350 -0.002 0.000 0.255 150 T C 1.419 176.125 174.700 0.011 0.000 1.085 150 T CA 0.979 63.070 62.100 -0.016 0.000 1.109 150 T CB -0.227 68.599 68.868 -0.070 0.000 0.921 150 T HN 0.633 nan 8.240 nan 0.000 0.488 151 G N 1.006 109.816 108.800 0.015 0.000 2.148 151 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.254 151 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.254 151 G C -0.109 174.739 174.900 -0.086 0.000 0.981 151 G CA 0.002 45.084 45.100 -0.030 0.000 0.670 151 G HN 0.627 nan 8.290 nan 0.000 0.528 152 F N 1.964 121.762 119.950 -0.253 0.000 2.518 152 F HA 0.499 5.025 4.527 -0.002 0.000 0.359 152 F C 0.892 176.354 175.800 -0.564 0.000 1.118 152 F CA 1.139 58.861 58.000 -0.464 0.000 1.287 152 F CB 0.944 39.555 39.000 -0.649 0.000 1.132 152 F HN 0.028 nan 8.300 nan 0.000 0.587 153 T N 5.548 119.595 114.554 -0.846 0.000 2.824 153 T HA 0.290 4.639 4.350 -0.002 0.000 0.282 153 T C -1.109 173.232 174.700 -0.599 0.000 0.993 153 T CA -0.475 61.316 62.100 -0.514 0.000 0.967 153 T CB 0.859 69.506 68.868 -0.368 0.000 0.960 153 T HN 0.423 nan 8.240 nan 0.000 0.441 154 W N 3.315 124.549 121.300 -0.111 0.000 2.632 154 W HA 0.583 5.241 4.660 -0.002 0.000 0.328 154 W C -0.936 175.418 176.519 -0.275 0.000 1.044 154 W CA -0.916 56.317 57.345 -0.187 0.000 1.225 154 W CB 1.322 30.727 29.460 -0.091 0.000 1.396 154 W HN 0.311 nan 8.180 nan 0.000 0.499 155 L N 3.221 124.320 121.223 -0.206 0.000 2.329 155 L HA 0.502 4.841 4.340 -0.002 0.000 0.279 155 L C -1.237 175.391 176.870 -0.404 0.000 1.014 155 L CA -1.036 53.692 54.840 -0.187 0.000 0.814 155 L CB 1.201 43.189 42.059 -0.117 0.000 1.257 155 L HN 0.267 nan 8.230 nan 0.000 0.424 156 Y N 2.561 122.942 120.300 0.135 0.000 2.373 156 Y HA 0.398 4.947 4.550 -0.002 0.000 0.336 156 Y C -2.304 173.732 175.900 0.227 0.000 0.979 156 Y CA -2.630 55.561 58.100 0.152 0.000 1.080 156 Y CB 1.849 40.401 38.460 0.153 0.000 1.190 156 Y HN 0.358 nan 8.280 nan 0.000 0.446 157 P HA 0.211 nan 4.420 nan 0.000 0.281 157 P C -0.331 177.394 177.300 0.708 0.000 1.252 157 P CA -0.160 63.237 63.100 0.495 0.000 0.778 157 P CB 1.378 33.153 31.700 0.125 0.000 0.895 158 T N -0.682 114.310 114.554 0.729 0.000 2.887 158 T HA 0.418 4.767 4.350 -0.002 0.000 0.292 158 T C 0.698 175.630 174.700 0.386 0.000 1.087 158 T CA -0.798 61.614 62.100 0.520 0.000 1.009 158 T CB 1.762 70.868 68.868 0.396 0.000 1.203 158 T HN 0.188 nan 8.240 nan 0.000 0.518 159 K N 0.042 120.512 120.400 0.117 0.000 2.379 159 K HA 0.539 4.858 4.320 -0.002 0.000 0.194 159 K C 0.571 177.246 176.600 0.125 0.000 1.031 159 K CA 0.143 56.460 56.287 0.051 0.000 1.037 159 K CB 0.637 33.062 32.500 -0.124 0.000 0.824 159 K HN 0.773 nan 8.250 nan 0.000 0.516 160 A N 1.728 124.521 122.820 -0.045 0.000 2.605 160 A HA 0.348 4.667 4.320 -0.002 0.000 0.294 160 A C -2.795 174.289 177.584 -0.835 0.000 1.062 160 A CA -1.100 50.710 52.037 -0.378 0.000 0.682 160 A CB 1.273 20.134 19.000 -0.233 0.000 1.278 160 A HN -0.168 nan 8.150 nan 0.000 0.410 161 P HA 0.160 nan 4.420 nan 0.000 0.220 161 P C -0.022 176.776 177.300 -0.837 0.000 1.778 161 P CA 0.294 62.466 63.100 -1.547 0.000 0.912 161 P CB -0.345 30.527 31.700 -1.380 0.000 1.861 162 S N -1.510 113.865 115.700 -0.541 0.000 2.638 162 S HA 0.352 4.822 4.470 -0.002 0.000 0.298 162 S C 1.332 175.797 174.600 -0.225 0.000 1.111 162 S CA -0.298 57.708 58.200 -0.325 0.000 1.027 162 S CB 0.711 63.774 63.200 -0.229 0.000 1.064 162 S HN 0.003 nan 8.310 nan 0.000 0.525 163 T N 2.056 116.496 114.554 -0.190 0.000 2.635 163 T HA -0.195 4.154 4.350 -0.002 0.000 0.267 163 T C 2.123 176.778 174.700 -0.076 0.000 1.040 163 T CA 2.225 64.247 62.100 -0.129 0.000 1.156 163 T CB -0.888 67.951 68.868 -0.047 0.000 0.863 163 T HN 0.798 nan 8.240 nan 0.000 0.430 164 S N 1.322 116.985 115.700 -0.061 0.000 2.368 164 S HA -0.203 4.266 4.470 -0.002 0.000 0.226 164 S C 2.393 176.974 174.600 -0.031 0.000 1.044 164 S CA 1.814 59.993 58.200 -0.035 0.000 1.062 164 S CB -0.718 62.463 63.200 -0.032 0.000 0.931 164 S HN 0.545 nan 8.310 nan 0.000 0.440 165 A N 0.543 123.343 122.820 -0.033 0.000 1.908 165 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 165 A C 2.442 180.060 177.584 0.057 0.000 1.181 165 A CA 2.375 54.426 52.037 0.023 0.000 0.627 165 A CB -1.717 17.294 19.000 0.019 0.000 0.818 165 A HN 0.653 nan 8.150 nan 0.000 0.445 166 T N -0.271 114.312 114.554 0.049 0.000 2.684 166 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 166 T C 1.877 176.486 174.700 -0.151 0.000 1.036 166 T CA 1.719 63.812 62.100 -0.011 0.000 1.148 166 T CB -0.557 68.248 68.868 -0.105 0.000 0.863 166 T HN 0.160 nan 8.240 nan 0.000 0.436 167 V N 1.800 121.600 119.914 -0.189 0.000 2.295 167 V HA -0.171 3.949 4.120 -0.002 0.000 0.246 167 V C 3.062 179.067 176.094 -0.147 0.000 1.049 167 V CA 2.328 64.426 62.300 -0.337 0.000 1.024 167 V CB -1.221 30.439 31.823 -0.272 0.000 0.648 167 V HN 0.652 nan 8.190 nan 0.000 0.447 168 K N -0.080 120.288 120.400 -0.054 0.000 2.020 168 K HA -0.303 4.016 4.320 -0.002 0.000 0.212 168 K C 2.281 178.843 176.600 -0.063 0.000 1.050 168 K CA 2.383 58.665 56.287 -0.007 0.000 0.929 168 K CB -1.419 31.099 32.500 0.030 0.000 0.714 168 K HN 0.546 nan 8.250 nan 0.000 0.443 169 S N 0.830 116.460 115.700 -0.116 0.000 2.348 169 S HA -0.037 4.432 4.470 -0.002 0.000 0.221 169 S C 2.071 176.381 174.600 -0.483 0.000 1.033 169 S CA 1.446 59.441 58.200 -0.342 0.000 1.010 169 S CB -0.285 62.763 63.200 -0.254 0.000 0.891 169 S HN 0.436 nan 8.310 nan 0.000 0.442 170 L N 1.670 122.730 121.223 -0.271 0.000 2.201 170 L HA -0.080 4.259 4.340 -0.002 0.000 0.212 170 L C 2.077 179.005 176.870 0.097 0.000 1.105 170 L CA 0.690 55.457 54.840 -0.120 0.000 0.775 170 L CB -0.750 41.223 42.059 -0.144 0.000 0.913 170 L HN 0.284 nan 8.230 nan 0.000 0.440 171 N N 0.054 118.827 118.700 0.122 0.000 2.104 171 N HA -0.155 4.584 4.740 -0.002 0.000 0.190 171 N C 1.926 177.469 175.510 0.056 0.000 1.024 171 N CA 1.092 54.253 53.050 0.185 0.000 0.853 171 N CB -0.425 38.163 38.487 0.168 0.000 1.008 171 N HN 0.084 nan 8.380 nan 0.000 0.424 172 V N 1.356 121.244 119.914 -0.042 0.000 2.255 172 V HA -0.203 3.916 4.120 -0.002 0.000 0.247 172 V C 2.379 178.460 176.094 -0.022 0.000 1.051 172 V CA 1.253 63.529 62.300 -0.039 0.000 1.018 172 V CB -0.534 31.237 31.823 -0.086 0.000 0.641 172 V HN 0.206 nan 8.190 nan 0.000 0.445 173 L N 0.988 122.144 121.223 -0.111 0.000 2.083 173 L HA -0.114 4.225 4.340 -0.002 0.000 0.209 173 L C 2.255 179.095 176.870 -0.051 0.000 1.083 173 L CA 2.576 57.372 54.840 -0.074 0.000 0.752 173 L CB -0.916 41.070 42.059 -0.123 0.000 0.899 173 L HN 0.604 nan 8.230 nan 0.000 0.433 174 T N -4.392 110.164 114.554 0.005 0.000 3.393 174 T HA 0.141 4.490 4.350 -0.002 0.000 0.248 174 T C 1.197 175.871 174.700 -0.042 0.000 0.992 174 T CA 0.495 62.582 62.100 -0.021 0.000 0.929 174 T CB -0.374 68.503 68.868 0.015 0.000 1.065 174 T HN 0.238 nan 8.240 nan 0.000 0.597 175 S N 0.351 116.038 115.700 -0.021 0.000 2.511 175 S HA 0.269 4.738 4.470 -0.002 0.000 0.214 175 S C 1.456 176.044 174.600 -0.021 0.000 0.997 175 S CA -0.336 57.854 58.200 -0.017 0.000 0.908 175 S CB 0.073 63.284 63.200 0.017 0.000 0.803 175 S HN 0.423 nan 8.310 nan 0.000 0.504 176 I N 1.251 121.806 120.570 -0.024 0.000 2.681 176 I HA 0.392 4.561 4.170 -0.002 0.000 0.247 176 I C 0.956 177.004 176.117 -0.115 0.000 1.091 176 I CA 0.438 61.734 61.300 -0.008 0.000 1.442 176 I CB -1.253 36.790 38.000 0.071 0.000 1.219 176 I HN 0.160 nan 8.210 nan 0.000 0.451 177 A N 0.817 123.524 122.820 -0.189 0.000 2.589 177 A HA 0.730 5.049 4.320 -0.002 0.000 0.296 177 A C -1.148 176.214 177.584 -0.370 0.000 1.062 177 A CA -0.400 51.378 52.037 -0.432 0.000 0.686 177 A CB 1.445 19.961 19.000 -0.807 0.000 1.282 177 A HN 0.094 nan 8.150 nan 0.000 0.404 178 I N 3.007 123.302 120.570 -0.458 0.000 2.378 178 I HA 0.409 4.578 4.170 -0.002 0.000 0.291 178 I C -2.072 173.748 176.117 -0.496 0.000 0.992 178 I CA -2.025 59.042 61.300 -0.389 0.000 1.154 178 I CB 2.180 39.995 38.000 -0.308 0.000 1.315 178 I HN 0.474 nan 8.210 nan 0.000 0.448 179 P HA 0.221 nan 4.420 nan 0.000 0.274 179 P C -0.175 176.912 177.300 -0.355 0.000 1.237 179 P CA -0.475 62.194 63.100 -0.718 0.000 0.793 179 P CB 1.366 32.343 31.700 -1.205 0.000 0.977 180 K N -0.289 119.974 120.400 -0.228 0.000 2.167 180 K HA 0.134 4.453 4.320 -0.002 0.000 0.203 180 K C 0.158 176.691 176.600 -0.111 0.000 1.052 180 K CA 0.845 57.049 56.287 -0.139 0.000 0.956 180 K CB 0.177 32.629 32.500 -0.081 0.000 0.735 180 K HN 0.227 nan 8.250 nan 0.000 0.451 181 V N 1.670 121.505 119.914 -0.131 0.000 2.733 181 V HA 0.317 4.436 4.120 -0.002 0.000 0.306 181 V C -0.936 175.073 176.094 -0.142 0.000 1.084 181 V CA -0.791 61.448 62.300 -0.102 0.000 0.905 181 V CB 2.147 33.938 31.823 -0.052 0.000 1.010 181 V HN 0.039 nan 8.190 nan 0.000 0.424 182 I N 3.725 124.213 120.570 -0.137 0.000 2.354 182 I HA 0.453 4.622 4.170 -0.002 0.000 0.292 182 I C -0.281 175.709 176.117 -0.213 0.000 0.989 182 I CA -0.419 60.819 61.300 -0.102 0.000 1.188 182 I CB 1.342 39.352 38.000 0.017 0.000 1.342 182 I HN 0.749 nan 8.210 nan 0.000 0.457 183 H N 5.476 124.320 119.070 -0.376 0.000 2.472 183 H HA 0.727 5.282 4.556 -0.002 0.000 0.338 183 H C -0.580 174.615 175.328 -0.221 0.000 1.133 183 H CA -0.242 55.596 56.048 -0.350 0.000 1.216 183 H CB 1.264 30.737 29.762 -0.482 0.000 1.497 183 H HN 0.674 nan 8.280 nan 0.000 0.500 184 S N 2.445 117.924 115.700 -0.367 0.000 2.611 184 S HA 0.242 4.711 4.470 -0.002 0.000 0.268 184 S C -1.223 173.379 174.600 0.002 0.000 1.156 184 S CA -0.920 57.185 58.200 -0.159 0.000 0.817 184 S CB 1.076 63.935 63.200 -0.568 0.000 1.122 184 S HN 0.805 nan 8.310 nan 0.000 0.466 185 D N 0.296 120.799 120.400 0.173 0.000 2.414 185 D HA 0.202 4.841 4.640 -0.002 0.000 0.259 185 D C 0.281 176.746 176.300 0.274 0.000 1.269 185 D CA -0.529 53.597 54.000 0.210 0.000 1.028 185 D CB 0.063 40.975 40.800 0.187 0.000 1.093 185 D HN 0.578 nan 8.370 nan 0.000 0.545 186 Q N -0.407 119.452 119.800 0.098 0.000 2.247 186 Q HA 0.197 4.536 4.340 -0.002 0.000 0.234 186 Q C 0.486 176.455 176.000 -0.050 0.000 0.899 186 Q CA -0.283 55.492 55.803 -0.045 0.000 0.951 186 Q CB 0.164 28.810 28.738 -0.153 0.000 1.057 186 Q HN 0.562 nan 8.270 nan 0.000 0.444 187 G N 0.256 109.096 108.800 0.065 0.000 2.391 187 G HA2 0.110 4.069 3.960 -0.002 0.000 0.234 187 G HA3 0.110 4.069 3.960 -0.002 0.000 0.234 187 G C 1.028 175.782 174.900 -0.243 0.000 1.284 187 G CA 0.273 45.304 45.100 -0.115 0.000 0.873 187 G HN 0.364 nan 8.290 nan 0.000 0.549 188 A N 2.368 125.038 122.820 -0.251 0.000 1.986 188 A HA 0.043 4.362 4.320 -0.002 0.000 0.220 188 A C 2.747 180.162 177.584 -0.281 0.000 1.171 188 A CA 2.513 54.416 52.037 -0.224 0.000 0.640 188 A CB -0.572 18.315 19.000 -0.189 0.000 0.811 188 A HN 1.423 nan 8.150 nan 0.000 0.451 189 A N -1.417 121.120 122.820 -0.471 0.000 2.015 189 A HA 0.125 4.444 4.320 -0.002 0.000 0.219 189 A C 1.749 179.032 177.584 -0.501 0.000 1.163 189 A CA 1.463 53.178 52.037 -0.537 0.000 0.646 189 A CB -0.550 18.036 19.000 -0.689 0.000 0.806 189 A HN 0.493 nan 8.150 nan 0.000 0.448 190 F N 0.070 119.903 119.950 -0.196 0.000 2.446 190 F HA 0.046 4.573 4.527 -0.001 0.000 0.292 190 F C 2.455 178.322 175.800 0.112 0.000 1.096 190 F CA 1.242 59.138 58.000 -0.174 0.000 1.438 190 F CB -1.043 37.963 39.000 0.009 0.000 1.107 190 F HN 0.206 nan 8.300 nan 0.000 0.546 191 T N -1.793 112.780 114.554 0.032 0.000 3.160 191 T HA 0.041 4.390 4.350 -0.002 0.000 0.257 191 T C 0.913 175.608 174.700 -0.008 0.000 1.147 191 T CA 0.273 62.277 62.100 -0.160 0.000 1.064 191 T CB -0.988 67.688 68.868 -0.320 0.000 0.949 191 T HN 0.166 nan 8.240 nan 0.000 0.526 192 S N 1.528 117.270 115.700 0.071 0.000 2.585 192 S HA 0.244 4.713 4.470 -0.002 0.000 0.273 192 S C 1.482 176.173 174.600 0.152 0.000 1.339 192 S CA -0.177 58.068 58.200 0.076 0.000 1.028 192 S CB 1.267 64.501 63.200 0.056 0.000 0.906 192 S HN 0.399 nan 8.310 nan 0.000 0.528 193 S N 1.952 117.712 115.700 0.100 0.000 2.436 193 S HA -0.067 4.402 4.470 -0.002 0.000 0.228 193 S C 1.686 176.361 174.600 0.125 0.000 1.014 193 S CA 0.891 59.154 58.200 0.104 0.000 0.950 193 S CB -1.206 62.032 63.200 0.062 0.000 0.784 193 S HN 0.812 nan 8.310 nan 0.000 0.504 194 T N 2.249 116.882 114.554 0.131 0.000 2.674 194 T HA -0.043 4.306 4.350 -0.002 0.000 0.265 194 T C 1.310 176.149 174.700 0.232 0.000 1.039 194 T CA 1.460 63.651 62.100 0.151 0.000 1.150 194 T CB -0.632 68.312 68.868 0.127 0.000 0.864 194 T HN 0.412 nan 8.240 nan 0.000 0.427 195 F N 2.298 122.315 119.950 0.111 0.000 2.161 195 F HA -0.033 4.494 4.527 -0.001 0.000 0.300 195 F C 2.432 178.384 175.800 0.253 0.000 1.089 195 F CA 0.732 58.824 58.000 0.153 0.000 1.282 195 F CB -0.782 38.290 39.000 0.120 0.000 1.010 195 F HN 0.147 nan 8.300 nan 0.000 0.485 196 A N 0.342 123.282 122.820 0.200 0.000 1.865 196 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 196 A C 2.186 179.791 177.584 0.035 0.000 1.191 196 A CA 2.594 54.690 52.037 0.098 0.000 0.623 196 A CB -1.635 17.449 19.000 0.141 0.000 0.826 196 A HN 0.476 nan 8.150 nan 0.000 0.444 197 E N -1.624 118.618 120.200 0.070 0.000 2.110 197 E HA -0.260 4.089 4.350 -0.002 0.000 0.193 197 E C 1.824 178.440 176.600 0.028 0.000 0.988 197 E CA 1.474 57.898 56.400 0.040 0.000 0.804 197 E CB -1.265 28.467 29.700 0.054 0.000 0.745 197 E HN 0.876 nan 8.360 nan 0.000 0.458 198 W N 0.949 122.173 121.300 -0.126 0.000 2.318 198 W HA -0.147 4.512 4.660 -0.001 0.000 0.313 198 W C 2.629 179.006 176.519 -0.237 0.000 1.221 198 W CA 2.869 60.116 57.345 -0.164 0.000 1.266 198 W CB -0.194 29.164 29.460 -0.170 0.000 1.150 198 W HN 0.364 nan 8.180 nan 0.000 0.496 199 A N 0.030 122.790 122.820 -0.101 0.000 1.929 199 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 199 A C 2.028 179.437 177.584 -0.292 0.000 1.176 199 A CA 1.695 53.549 52.037 -0.306 0.000 0.628 199 A CB -0.843 18.037 19.000 -0.200 0.000 0.816 199 A HN 0.375 nan 8.150 nan 0.000 0.444 200 K N -0.122 120.171 120.400 -0.178 0.000 2.057 200 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 200 K C 1.879 178.370 176.600 -0.182 0.000 1.049 200 K CA 1.610 57.815 56.287 -0.137 0.000 0.931 200 K CB -0.162 32.296 32.500 -0.071 0.000 0.714 200 K HN 0.625 nan 8.250 nan 0.000 0.440 201 E N 0.006 120.071 120.200 -0.225 0.000 2.070 201 E HA -0.218 4.131 4.350 -0.002 0.000 0.197 201 E C 1.883 178.301 176.600 -0.304 0.000 1.004 201 E CA 1.546 57.798 56.400 -0.247 0.000 0.805 201 E CB 0.029 29.562 29.700 -0.279 0.000 0.744 201 E HN 0.218 nan 8.360 nan 0.000 0.451 202 R N -0.889 119.343 120.500 -0.447 0.000 2.310 202 R HA 0.098 4.437 4.340 -0.002 0.000 0.202 202 R C 0.909 177.022 176.300 -0.312 0.000 0.933 202 R CA 0.503 56.342 56.100 -0.435 0.000 1.054 202 R CB 0.543 30.443 30.300 -0.667 0.000 0.985 202 R HN 0.244 nan 8.270 nan 0.000 0.489 203 G N 1.499 110.148 108.800 -0.251 0.000 2.221 203 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.265 203 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.265 203 G C -0.012 174.789 174.900 -0.165 0.000 1.041 203 G CA -0.124 44.871 45.100 -0.175 0.000 0.807 203 G HN 0.254 nan 8.290 nan 0.000 0.502 204 I N 0.728 121.180 120.570 -0.197 0.000 2.353 204 I HA 0.279 4.448 4.170 -0.002 0.000 0.293 204 I C 0.778 176.844 176.117 -0.086 0.000 0.992 204 I CA -0.920 60.284 61.300 -0.161 0.000 1.268 204 I CB 1.206 39.085 38.000 -0.202 0.000 1.387 204 I HN 0.219 nan 8.210 nan 0.000 0.478 205 H N 7.319 126.301 119.070 -0.147 0.000 2.562 205 H HA 0.371 4.926 4.556 -0.001 0.000 0.314 205 H C -1.050 174.178 175.328 -0.166 0.000 1.079 205 H CA -0.668 55.300 56.048 -0.133 0.000 1.349 205 H CB 1.154 30.849 29.762 -0.111 0.000 1.432 205 H HN 0.449 nan 8.280 nan 0.000 0.479 206 L N 4.750 125.542 121.223 -0.718 0.000 2.305 206 L HA 0.233 4.572 4.340 -0.002 0.000 0.281 206 L C 0.318 176.573 176.870 -1.025 0.000 1.085 206 L CA 0.021 54.420 54.840 -0.734 0.000 0.813 206 L CB 1.176 42.933 42.059 -0.504 0.000 1.157 206 L HN 0.633 nan 8.230 nan 0.000 0.436 207 E N 3.641 123.276 120.200 -0.941 0.000 2.241 207 E HA 0.421 4.770 4.350 -0.002 0.000 0.263 207 E C -1.779 174.306 176.600 -0.857 0.000 0.882 207 E CA -0.593 55.389 56.400 -0.696 0.000 0.769 207 E CB 1.465 30.992 29.700 -0.287 0.000 1.185 207 E HN 0.255 nan 8.360 nan 0.000 0.415 208 F N 1.738 121.552 119.950 -0.228 0.000 2.469 208 F HA 0.283 4.809 4.527 -0.002 0.000 0.332 208 F C 0.725 176.401 175.800 -0.208 0.000 1.103 208 F CA -0.808 57.041 58.000 -0.250 0.000 0.979 208 F CB 1.848 40.787 39.000 -0.102 0.000 1.137 208 F HN 0.273 nan 8.300 nan 0.000 0.463 209 S N 0.004 115.673 115.700 -0.050 0.000 2.572 209 S HA 0.312 4.781 4.470 -0.002 0.000 0.279 209 S C 0.236 174.901 174.600 0.108 0.000 1.341 209 S CA -0.779 57.477 58.200 0.095 0.000 1.043 209 S CB 0.556 63.868 63.200 0.187 0.000 0.887 209 S HN 0.772 nan 8.310 nan 0.000 0.516 210 T N -0.331 114.289 114.554 0.109 0.000 2.903 210 T HA 0.334 4.683 4.350 -0.002 0.000 0.314 210 T C -2.794 171.940 174.700 0.057 0.000 1.078 210 T CA -1.307 60.844 62.100 0.085 0.000 1.114 210 T CB -0.552 68.373 68.868 0.095 0.000 0.987 210 T HN 0.488 nan 8.240 nan 0.000 0.548 211 P HA 0.245 nan 4.420 nan 0.000 0.276 211 P C -0.252 177.045 177.300 -0.004 0.000 1.235 211 P CA -0.087 62.937 63.100 -0.128 0.000 0.772 211 P CB -0.066 31.511 31.700 -0.205 0.000 0.871 212 Y N -0.766 119.567 120.300 0.056 0.000 3.294 212 Y HA -0.334 4.215 4.550 -0.002 0.000 0.430 212 Y C 1.448 177.381 175.900 0.055 0.000 1.338 212 Y CA 2.097 60.227 58.100 0.050 0.000 2.150 212 Y CB -2.721 35.761 38.460 0.037 0.000 0.891 212 Y HN 0.651 nan 8.280 nan 0.000 0.462 213 H N 0.240 119.426 119.070 0.193 0.000 2.565 213 H HA 0.671 5.226 4.556 -0.002 0.000 0.231 213 H C -2.722 172.681 175.328 0.125 0.000 1.692 213 H CA -1.671 54.461 56.048 0.139 0.000 1.269 213 H CB -0.222 29.612 29.762 0.120 0.000 1.615 213 H HN 0.134 nan 8.280 nan 0.000 0.554 214 P HA 0.195 nan 4.420 nan 0.000 0.251 214 P C -0.497 176.892 177.300 0.148 0.000 1.718 214 P CA -0.530 62.657 63.100 0.145 0.000 1.119 214 P CB 0.441 32.219 31.700 0.130 0.000 1.762 215 Q N 1.449 121.343 119.800 0.157 0.000 2.340 215 Q HA 0.599 4.939 4.340 -0.002 0.000 0.249 215 Q C 0.144 176.204 176.000 0.100 0.000 0.957 215 Q CA -0.450 55.420 55.803 0.112 0.000 0.882 215 Q CB 0.504 29.300 28.738 0.097 0.000 1.235 215 Q HN 0.369 nan 8.270 nan 0.000 0.439 216 S N -0.105 115.562 115.700 -0.056 0.000 2.688 216 S HA 0.618 5.087 4.470 -0.002 0.000 0.275 216 S C -0.544 173.879 174.600 -0.296 0.000 1.175 216 S CA -0.589 57.445 58.200 -0.277 0.000 0.818 216 S CB 0.866 63.779 63.200 -0.478 0.000 1.157 216 S HN 0.886 nan 8.310 nan 0.000 0.482 217 S N -0.402 115.006 115.700 -0.486 0.000 2.563 217 S HA 0.339 4.808 4.470 -0.002 0.000 0.284 217 S C 1.614 176.069 174.600 -0.242 0.000 1.331 217 S CA 0.200 58.219 58.200 -0.301 0.000 1.047 217 S CB -0.106 62.903 63.200 -0.318 0.000 0.859 217 S HN 1.296 nan 8.310 nan 0.000 0.514 218 G N 3.474 112.192 108.800 -0.136 0.000 2.418 218 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 218 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 218 G C 1.343 176.178 174.900 -0.109 0.000 1.158 218 G CA 1.004 46.044 45.100 -0.100 0.000 0.771 218 G HN 0.801 nan 8.290 nan 0.000 0.545 219 K N 0.067 120.400 120.400 -0.111 0.000 2.097 219 K HA -0.031 4.288 4.320 -0.002 0.000 0.206 219 K C 2.540 179.054 176.600 -0.142 0.000 1.049 219 K CA 1.158 57.385 56.287 -0.101 0.000 0.933 219 K CB -0.191 32.264 32.500 -0.074 0.000 0.717 219 K HN 0.216 nan 8.250 nan 0.000 0.442 220 V N 1.699 121.473 119.914 -0.234 0.000 2.307 220 V HA -0.217 3.902 4.120 -0.002 0.000 0.245 220 V C 2.004 177.967 176.094 -0.219 0.000 1.045 220 V CA 1.852 63.971 62.300 -0.300 0.000 1.024 220 V CB -0.396 31.032 31.823 -0.658 0.000 0.651 220 V HN 0.393 nan 8.190 nan 0.000 0.449 221 E N -0.077 120.003 120.200 -0.201 0.000 2.023 221 E HA -0.251 4.098 4.350 -0.002 0.000 0.196 221 E C 2.449 178.992 176.600 -0.096 0.000 1.003 221 E CA 1.425 57.748 56.400 -0.128 0.000 0.809 221 E CB -0.270 29.368 29.700 -0.103 0.000 0.755 221 E HN 0.484 nan 8.360 nan 0.000 0.449 222 R N 0.735 121.182 120.500 -0.089 0.000 2.159 222 R HA -0.263 4.076 4.340 -0.002 0.000 0.249 222 R C 2.390 178.644 176.300 -0.078 0.000 1.136 222 R CA 1.986 58.044 56.100 -0.071 0.000 0.951 222 R CB -0.385 29.878 30.300 -0.063 0.000 0.876 222 R HN -0.040 nan 8.270 nan 0.000 0.440 223 K N 0.719 121.063 120.400 -0.094 0.000 1.984 223 K HA -0.088 4.231 4.320 -0.002 0.000 0.209 223 K C 1.731 178.275 176.600 -0.094 0.000 1.046 223 K CA 1.423 57.650 56.287 -0.100 0.000 0.934 223 K CB -0.486 31.948 32.500 -0.111 0.000 0.717 223 K HN 0.036 nan 8.250 nan 0.000 0.438 224 N N 0.201 118.846 118.700 -0.092 0.000 2.430 224 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 224 N C 1.474 176.950 175.510 -0.057 0.000 1.032 224 N CA 1.081 54.089 53.050 -0.069 0.000 0.893 224 N CB -0.033 38.416 38.487 -0.063 0.000 0.957 224 N HN 0.262 nan 8.380 nan 0.000 0.442 225 S N 0.278 115.941 115.700 -0.061 0.000 2.371 225 S HA -0.035 4.434 4.470 -0.002 0.000 0.221 225 S C 1.218 175.783 174.600 -0.059 0.000 1.036 225 S CA 0.525 58.694 58.200 -0.052 0.000 0.965 225 S CB -0.060 63.112 63.200 -0.047 0.000 0.845 225 S HN 0.216 nan 8.310 nan 0.000 0.475 226 D N 1.945 122.303 120.400 -0.070 0.000 2.154 226 D HA -0.156 4.483 4.640 -0.002 0.000 0.190 226 D C 1.882 178.130 176.300 -0.087 0.000 1.003 226 D CA 1.648 55.601 54.000 -0.079 0.000 0.849 226 D CB -0.622 40.121 40.800 -0.096 0.000 0.942 226 D HN 0.483 nan 8.370 nan 0.000 0.446 227 I N 1.160 121.673 120.570 -0.094 0.000 2.118 227 I HA -0.346 3.823 4.170 -0.002 0.000 0.241 227 I C 2.879 178.944 176.117 -0.087 0.000 1.070 227 I CA 2.235 63.476 61.300 -0.099 0.000 1.327 227 I CB -0.800 37.145 38.000 -0.092 0.000 1.034 227 I HN 0.063 nan 8.210 nan 0.000 0.405 228 K N 1.454 121.811 120.400 -0.072 0.000 2.020 228 K HA -0.252 4.067 4.320 -0.002 0.000 0.212 228 K C 2.195 178.755 176.600 -0.066 0.000 1.050 228 K CA 2.188 58.435 56.287 -0.066 0.000 0.929 228 K CB -1.374 31.098 32.500 -0.047 0.000 0.714 228 K HN 0.527 nan 8.250 nan 0.000 0.443 229 R N -0.069 120.395 120.500 -0.059 0.000 2.096 229 R HA -0.106 4.233 4.340 -0.002 0.000 0.240 229 R C 2.463 178.727 176.300 -0.059 0.000 1.139 229 R CA 2.024 58.092 56.100 -0.053 0.000 0.952 229 R CB -0.561 29.710 30.300 -0.048 0.000 0.854 229 R HN 0.409 nan 8.270 nan 0.000 0.436 230 L N 0.683 121.862 121.223 -0.072 0.000 2.046 230 L HA -0.136 4.204 4.340 -0.002 0.000 0.208 230 L C 2.464 179.291 176.870 -0.071 0.000 1.077 230 L CA 1.259 56.054 54.840 -0.076 0.000 0.747 230 L CB -0.162 41.837 42.059 -0.100 0.000 0.896 230 L HN 0.314 nan 8.230 nan 0.000 0.432 231 L N -1.258 119.913 121.223 -0.086 0.000 2.083 231 L HA -0.212 4.127 4.340 -0.002 0.000 0.209 231 L C 2.408 179.223 176.870 -0.091 0.000 1.083 231 L CA 1.656 56.434 54.840 -0.103 0.000 0.752 231 L CB -0.904 41.063 42.059 -0.153 0.000 0.899 231 L HN 0.339 nan 8.230 nan 0.000 0.433 232 T N -0.693 113.814 114.554 -0.077 0.000 2.812 232 T HA -0.141 4.208 4.350 -0.002 0.000 0.264 232 T C 2.362 177.040 174.700 -0.036 0.000 1.042 232 T CA 1.621 63.685 62.100 -0.060 0.000 1.140 232 T CB -0.305 68.532 68.868 -0.051 0.000 0.870 232 T HN 0.413 nan 8.240 nan 0.000 0.445 233 K N 1.565 121.946 120.400 -0.033 0.000 2.152 233 K HA 0.091 4.410 4.320 -0.002 0.000 0.206 233 K C 2.183 178.779 176.600 -0.008 0.000 1.048 233 K CA 1.573 57.849 56.287 -0.019 0.000 0.933 233 K CB -1.270 31.217 32.500 -0.022 0.000 0.721 233 K HN 0.546 nan 8.250 nan 0.000 0.447 234 L N -0.840 120.377 121.223 -0.009 0.000 2.095 234 L HA 0.083 4.422 4.340 -0.002 0.000 0.204 234 L C 2.512 179.403 176.870 0.035 0.000 1.080 234 L CA 0.969 55.819 54.840 0.017 0.000 0.759 234 L CB -0.033 42.039 42.059 0.020 0.000 0.914 234 L HN 0.352 nan 8.230 nan 0.000 0.439 235 L N -0.213 121.016 121.223 0.010 0.000 2.093 235 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 235 L C 1.252 178.141 176.870 0.031 0.000 1.085 235 L CA 0.168 55.022 54.840 0.023 0.000 0.755 235 L CB -0.117 41.914 42.059 -0.045 0.000 0.904 235 L HN 0.111 nan 8.230 nan 0.000 0.435 236 V N 0.564 120.485 119.914 0.013 0.000 2.655 236 V HA 0.247 4.366 4.120 -0.002 0.000 0.300 236 V C 1.308 177.418 176.094 0.026 0.000 1.044 236 V CA 0.922 63.232 62.300 0.016 0.000 1.095 236 V CB 0.684 32.511 31.823 0.005 0.000 0.952 236 V HN 0.668 nan 8.190 nan 0.000 0.485 237 G N 6.110 114.927 108.800 0.028 0.000 2.304 237 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.252 237 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.252 237 G C 0.499 175.423 174.900 0.040 0.000 1.014 237 G CA 0.663 45.781 45.100 0.029 0.000 0.619 237 G HN 0.897 nan 8.290 nan 0.000 0.525 238 R N -0.078 120.456 120.500 0.057 0.000 2.583 238 R HA 0.298 4.637 4.340 -0.002 0.000 0.329 238 R C -2.073 174.301 176.300 0.123 0.000 1.166 238 R CA -0.636 55.509 56.100 0.075 0.000 1.264 238 R CB 1.170 31.513 30.300 0.073 0.000 1.324 238 R HN 0.272 nan 8.270 nan 0.000 0.684 239 P HA -0.081 nan 4.420 nan 0.000 0.229 239 P C 1.109 178.569 177.300 0.267 0.000 1.160 239 P CA 1.059 64.276 63.100 0.196 0.000 0.777 239 P CB 0.409 32.183 31.700 0.123 0.000 0.814 240 T N -2.088 112.549 114.554 0.139 0.000 3.057 240 T HA 0.117 4.466 4.350 -0.002 0.000 0.254 240 T C 1.517 176.198 174.700 -0.032 0.000 1.094 240 T CA 1.263 63.397 62.100 0.057 0.000 1.088 240 T CB -0.554 68.332 68.868 0.029 0.000 0.934 240 T HN 0.072 nan 8.240 nan 0.000 0.497 241 K N 1.125 121.539 120.400 0.023 0.000 2.387 241 K HA 0.287 4.606 4.320 -0.002 0.000 0.203 241 K C 1.613 178.226 176.600 0.022 0.000 1.030 241 K CA 0.125 56.406 56.287 -0.010 0.000 1.099 241 K CB -1.181 31.336 32.500 0.029 0.000 0.863 241 K HN 0.789 nan 8.250 nan 0.000 0.529 242 W N -1.032 120.307 121.300 0.065 0.000 2.468 242 W HA -0.190 4.469 4.660 -0.001 0.000 0.262 242 W C 1.398 177.948 176.519 0.052 0.000 1.241 242 W CA 0.716 58.088 57.345 0.046 0.000 1.232 242 W CB -0.513 28.964 29.460 0.029 0.000 1.124 242 W HN 0.412 nan 8.180 nan 0.000 0.597 243 Y N 2.830 122.850 120.300 -0.466 0.000 2.145 243 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 243 Y C 2.174 177.981 175.900 -0.154 0.000 1.145 243 Y CA 2.510 60.352 58.100 -0.430 0.000 1.148 243 Y CB -0.579 37.502 38.460 -0.631 0.000 0.981 243 Y HN -0.221 nan 8.280 nan 0.000 0.507 244 D N 0.205 120.680 120.400 0.124 0.000 2.219 244 D HA -0.115 4.524 4.640 -0.002 0.000 0.205 244 D C 1.833 178.145 176.300 0.020 0.000 0.970 244 D CA 1.262 55.317 54.000 0.092 0.000 0.851 244 D CB -0.096 40.755 40.800 0.084 0.000 0.943 244 D HN 0.445 nan 8.370 nan 0.000 0.488 245 L N 0.196 121.441 121.223 0.037 0.000 2.567 245 L HA 0.106 4.445 4.340 -0.002 0.000 0.225 245 L C 2.303 179.175 176.870 0.004 0.000 1.119 245 L CA -0.091 54.769 54.840 0.034 0.000 0.871 245 L CB 0.026 42.125 42.059 0.066 0.000 1.036 245 L HN -0.018 nan 8.230 nan 0.000 0.459 246 L N 1.069 122.278 121.223 -0.023 0.000 2.013 246 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 246 L C 0.119 176.936 176.870 -0.088 0.000 1.073 246 L CA 1.959 56.764 54.840 -0.058 0.000 0.753 246 L CB -1.798 40.189 42.059 -0.120 0.000 0.890 246 L HN 0.273 nan 8.230 nan 0.000 0.432 247 P HA -0.146 nan 4.420 nan 0.000 0.215 247 P C 1.879 179.146 177.300 -0.053 0.000 1.157 247 P CA 1.526 64.588 63.100 -0.063 0.000 0.868 247 P CB -0.101 31.579 31.700 -0.034 0.000 0.788 248 V N 0.149 120.046 119.914 -0.029 0.000 2.407 248 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 248 V C 2.874 178.923 176.094 -0.075 0.000 1.055 248 V CA 1.630 63.923 62.300 -0.011 0.000 1.049 248 V CB -1.345 30.493 31.823 0.024 0.000 0.662 248 V HN -0.067 nan 8.190 nan 0.000 0.455 249 V N -0.436 119.423 119.914 -0.091 0.000 2.287 249 V HA -0.370 3.750 4.120 -0.002 0.000 0.248 249 V C 2.441 178.406 176.094 -0.215 0.000 1.053 249 V CA 2.496 64.710 62.300 -0.144 0.000 1.027 249 V CB -0.615 31.147 31.823 -0.102 0.000 0.646 249 V HN 0.578 nan 8.190 nan 0.000 0.447 250 Q N -0.469 119.213 119.800 -0.197 0.000 1.993 250 Q HA -0.215 4.124 4.340 -0.002 0.000 0.202 250 Q C 2.278 178.091 176.000 -0.311 0.000 0.984 250 Q CA 2.059 57.705 55.803 -0.262 0.000 0.837 250 Q CB -0.285 28.321 28.738 -0.219 0.000 0.902 250 Q HN 0.581 nan 8.270 nan 0.000 0.423 251 L N 0.167 121.261 121.223 -0.214 0.000 2.151 251 L HA -0.308 4.031 4.340 -0.002 0.000 0.215 251 L C 2.404 179.061 176.870 -0.356 0.000 1.084 251 L CA 1.331 56.069 54.840 -0.170 0.000 0.764 251 L CB -0.553 41.498 42.059 -0.012 0.000 0.891 251 L HN 0.339 nan 8.230 nan 0.000 0.435 252 A N -0.270 122.224 122.820 -0.544 0.000 1.874 252 A HA -0.065 4.254 4.320 -0.002 0.000 0.214 252 A C 2.195 179.386 177.584 -0.655 0.000 1.189 252 A CA 1.105 52.546 52.037 -0.993 0.000 0.615 252 A CB -0.547 17.970 19.000 -0.805 0.000 0.830 252 A HN 0.341 nan 8.150 nan 0.000 0.443 253 L N -0.079 120.873 121.223 -0.452 0.000 2.056 253 L HA -0.156 4.183 4.340 -0.002 0.000 0.207 253 L C 1.918 178.565 176.870 -0.372 0.000 1.078 253 L CA 1.110 55.731 54.840 -0.365 0.000 0.749 253 L CB -0.612 41.252 42.059 -0.325 0.000 0.901 253 L HN 0.311 nan 8.230 nan 0.000 0.433 254 N N -0.108 118.323 118.700 -0.448 0.000 2.459 254 N HA -0.089 4.650 4.740 -0.002 0.000 0.181 254 N C 0.829 176.210 175.510 -0.215 0.000 1.046 254 N CA 0.751 53.517 53.050 -0.474 0.000 0.904 254 N CB -0.127 37.875 38.487 -0.809 0.000 0.964 254 N HN 0.371 nan 8.380 nan 0.000 0.444 255 N N 0.070 118.629 118.700 -0.234 0.000 2.282 255 N HA 0.074 4.814 4.740 -0.002 0.000 0.240 255 N C -0.609 174.772 175.510 -0.215 0.000 1.182 255 N CA 0.099 53.056 53.050 -0.155 0.000 0.874 255 N CB 0.894 39.357 38.487 -0.040 0.000 1.126 255 N HN -0.019 nan 8.380 nan 0.000 0.516 256 T N 1.016 115.434 114.554 -0.227 0.000 2.856 256 T HA 0.201 4.550 4.350 -0.002 0.000 0.292 256 T C 0.024 174.671 174.700 -0.087 0.000 0.980 256 T CA -0.136 61.859 62.100 -0.176 0.000 1.091 256 T CB 0.685 69.459 68.868 -0.156 0.000 0.936 256 T HN 0.000 nan 8.240 nan 0.000 0.503 257 Y N 2.176 122.469 120.300 -0.010 0.000 2.632 257 Y HA 0.139 4.689 4.550 -0.001 0.000 0.329 257 Y C 1.320 177.209 175.900 -0.019 0.000 1.174 257 Y CA -0.283 57.812 58.100 -0.009 0.000 1.469 257 Y CB 0.213 38.662 38.460 -0.018 0.000 1.242 257 Y HN 0.564 nan 8.280 nan 0.000 0.540 258 S N 6.244 122.069 115.700 0.208 0.000 2.533 258 S HA 0.098 4.567 4.470 -0.002 0.000 0.282 258 S C -1.210 173.425 174.600 0.058 0.000 1.304 258 S CA -1.309 56.949 58.200 0.097 0.000 1.063 258 S CB 0.570 63.822 63.200 0.087 0.000 0.881 258 S HN 0.508 nan 8.310 nan 0.000 0.493 259 P HA 0.003 nan 4.420 nan 0.000 0.221 259 P C 0.202 177.493 177.300 -0.015 0.000 1.150 259 P CA 0.560 63.659 63.100 -0.001 0.000 0.800 259 P CB 0.133 31.831 31.700 -0.003 0.000 0.787 260 V N 1.076 120.990 119.914 -0.000 0.000 2.547 260 V HA 0.241 4.360 4.120 -0.002 0.000 0.299 260 V C 1.414 177.527 176.094 0.031 0.000 1.040 260 V CA -0.414 61.889 62.300 0.005 0.000 0.913 260 V CB 1.197 33.023 31.823 0.005 0.000 0.992 260 V HN 0.057 nan 8.190 nan 0.000 0.449 261 L N 2.654 123.903 121.223 0.043 0.000 2.888 261 L HA -0.229 4.110 4.340 -0.002 0.000 0.410 261 L C 1.214 178.121 176.870 0.062 0.000 0.695 261 L CA 0.995 55.910 54.840 0.125 0.000 3.192 261 L CB -1.117 41.054 42.059 0.186 0.000 0.613 261 L HN 0.718 nan 8.230 nan 0.000 0.765 262 K N 0.312 120.688 120.400 -0.041 0.000 3.156 262 K HA -0.174 4.145 4.320 -0.002 0.000 0.266 262 K C -0.960 175.411 176.600 -0.382 0.000 0.966 262 K CA 1.352 57.485 56.287 -0.257 0.000 0.719 262 K CB -1.365 30.889 32.500 -0.411 0.000 1.333 262 K HN 0.534 nan 8.250 nan 0.000 0.468 263 Y N -0.592 119.762 120.300 0.090 0.000 2.499 263 Y HA 0.227 4.776 4.550 -0.002 0.000 0.347 263 Y C 1.126 177.191 175.900 0.276 0.000 0.987 263 Y CA -0.603 57.623 58.100 0.209 0.000 1.044 263 Y CB 1.463 39.993 38.460 0.117 0.000 1.245 263 Y HN 0.126 nan 8.280 nan 0.000 0.461 264 T N -0.722 114.096 114.554 0.441 0.000 2.860 264 T HA 0.150 4.499 4.350 -0.002 0.000 0.299 264 T C -2.145 172.680 174.700 0.208 0.000 1.045 264 T CA -1.570 60.667 62.100 0.228 0.000 1.071 264 T CB 1.183 70.113 68.868 0.103 0.000 0.985 264 T HN 0.333 nan 8.240 nan 0.000 0.537 265 P HA -0.196 nan 4.420 nan 0.000 0.215 265 P C 1.553 179.012 177.300 0.265 0.000 1.153 265 P CA 1.167 64.343 63.100 0.127 0.000 0.853 265 P CB -0.207 31.489 31.700 -0.008 0.000 0.788 266 H N 0.441 119.652 119.070 0.235 0.000 2.321 266 H HA -0.202 4.353 4.556 -0.002 0.000 0.295 266 H C 1.816 177.326 175.328 0.304 0.000 1.102 266 H CA 2.065 58.363 56.048 0.417 0.000 1.266 266 H CB -0.374 29.595 29.762 0.344 0.000 1.363 266 H HN 0.182 nan 8.280 nan 0.000 0.492 267 Q N -0.084 119.958 119.800 0.403 0.000 2.124 267 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 267 Q C 2.818 178.873 176.000 0.091 0.000 0.977 267 Q CA 1.144 57.135 55.803 0.312 0.000 0.850 267 Q CB 0.122 29.112 28.738 0.419 0.000 0.901 267 Q HN 0.477 nan 8.270 nan 0.000 0.429 268 L N -0.108 121.130 121.223 0.026 0.000 2.217 268 L HA -0.140 4.199 4.340 -0.002 0.000 0.211 268 L C 2.103 178.840 176.870 -0.222 0.000 1.107 268 L CA 0.300 55.074 54.840 -0.110 0.000 0.783 268 L CB -0.105 41.909 42.059 -0.074 0.000 0.919 268 L HN 0.263 nan 8.230 nan 0.000 0.442 269 L N -1.334 119.672 121.223 -0.362 0.000 2.202 269 L HA 0.021 4.360 4.340 -0.002 0.000 0.205 269 L C 1.663 178.109 176.870 -0.707 0.000 1.083 269 L CA 1.720 56.129 54.840 -0.717 0.000 0.790 269 L CB -0.116 41.187 42.059 -1.261 0.000 0.942 269 L HN 0.035 nan 8.230 nan 0.000 0.452 270 F N -0.827 119.007 119.950 -0.193 0.000 2.720 270 F HA 0.400 4.926 4.527 -0.002 0.000 0.301 270 F C 1.705 177.466 175.800 -0.064 0.000 1.103 270 F CA 0.217 58.125 58.000 -0.153 0.000 1.291 270 F CB -0.054 38.787 39.000 -0.265 0.000 1.086 270 F HN 0.084 nan 8.300 nan 0.000 0.592 271 G N 2.523 111.372 108.800 0.081 0.000 2.225 271 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.267 271 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.267 271 G C -0.031 174.949 174.900 0.132 0.000 1.024 271 G CA 0.774 45.917 45.100 0.071 0.000 0.784 271 G HN 0.551 nan 8.290 nan 0.000 0.507 272 I N -4.864 115.829 120.570 0.206 0.000 2.994 272 I HA 0.706 4.875 4.170 -0.002 0.000 0.306 272 I C -0.689 175.610 176.117 0.304 0.000 1.195 272 I CA -1.675 59.757 61.300 0.220 0.000 1.001 272 I CB 1.578 39.693 38.000 0.191 0.000 1.244 272 I HN -0.171 nan 8.210 nan 0.000 0.437 273 D N 2.535 123.072 120.400 0.228 0.000 2.423 273 D HA 0.222 4.861 4.640 -0.002 0.000 0.238 273 D C -0.016 176.376 176.300 0.154 0.000 1.142 273 D CA 0.381 54.494 54.000 0.189 0.000 0.884 273 D CB 1.284 42.152 40.800 0.114 0.000 1.199 273 D HN 0.669 nan 8.370 nan 0.000 0.438 274 S N 1.311 116.986 115.700 -0.040 0.000 2.616 274 S HA 0.162 4.631 4.470 -0.002 0.000 0.277 274 S C 0.964 175.478 174.600 -0.144 0.000 1.234 274 S CA -0.657 57.351 58.200 -0.319 0.000 1.028 274 S CB 0.757 63.481 63.200 -0.793 0.000 0.988 274 S HN 0.279 nan 8.310 nan 0.000 0.522 275 N N 1.304 119.933 118.700 -0.117 0.000 2.457 275 N HA 0.013 4.752 4.740 -0.002 0.000 0.180 275 N C 0.273 175.727 175.510 -0.093 0.000 1.050 275 N CA 0.912 53.919 53.050 -0.072 0.000 0.906 275 N CB -0.099 38.364 38.487 -0.041 0.000 0.968 275 N HN 0.825 nan 8.380 nan 0.000 0.445 276 T N -0.169 114.318 114.554 -0.112 0.000 2.963 276 T HA 0.522 4.871 4.350 -0.002 0.000 0.343 276 T C -3.048 171.578 174.700 -0.123 0.000 1.146 276 T CA -1.978 60.047 62.100 -0.124 0.000 1.016 276 T CB 2.240 71.077 68.868 -0.052 0.000 1.046 276 T HN -0.161 nan 8.240 nan 0.000 0.496 277 P HA 0.676 nan 4.420 nan 0.000 0.290 277 P C -1.051 176.086 177.300 -0.271 0.000 1.283 277 P CA -0.750 62.259 63.100 -0.151 0.000 0.869 277 P CB 0.894 32.512 31.700 -0.136 0.000 1.100 278 F N 0.000 119.830 119.950 -0.200 0.000 2.286 278 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 278 F CA 0.000 57.904 58.000 -0.159 0.000 1.383 278 F CB 0.000 38.907 39.000 -0.155 0.000 1.145 278 F HN 0.000 nan 8.300 nan 0.000 0.574