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 2x74_1_B DATA FIRST_RESID 117 DATA SEQUENCE RPQKPFDKFF XDYIGPLPPS QGYLYVLVVV DGXTGFTWLY PTKAPSTSAT DATA SEQUENCE VKSLNVLTSI AIPRVIHSDQ GAAFTSSTFA EWAKERGIHL EFSTPYHPXX DATA SEQUENCE XSKVERKNSD XKRLLTKLLV GRPTKWYDLL PVVQLAXNNT YSPVLKYTPH DATA SEQUENCE QLLFGIDSNT PFANQDTLDL TREEELSLLQ EIRTSLYHP 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 117 R HA 0.000 nan 4.340 nan 0.000 0.208 117 R C 0.000 176.323 176.300 0.038 0.000 0.893 117 R CA 0.000 56.128 56.100 0.047 0.000 0.921 117 R CB 0.000 30.320 30.300 0.034 0.000 0.687 118 P HA -0.162 nan 4.420 nan 0.000 0.213 118 P C 0.475 177.785 177.300 0.017 0.000 1.170 118 P CA 1.164 64.284 63.100 0.033 0.000 0.893 118 P CB 0.186 31.923 31.700 0.061 0.000 0.784 119 Q N -2.262 117.551 119.800 0.021 0.000 2.253 119 Q HA -0.230 4.110 4.340 -0.000 0.000 0.186 119 Q C -0.427 175.580 176.000 0.012 0.000 0.624 119 Q CA 1.403 57.213 55.803 0.012 0.000 1.417 119 Q CB -0.845 27.896 28.738 0.004 0.000 1.543 119 Q HN 0.360 nan 8.270 nan 0.000 0.809 120 K N 0.225 120.637 120.400 0.019 0.000 2.502 120 K HA 0.505 4.825 4.320 -0.000 0.000 0.257 120 K C -2.768 173.857 176.600 0.042 0.000 0.938 120 K CA -1.895 54.411 56.287 0.030 0.000 0.819 120 K CB 2.251 34.773 32.500 0.035 0.000 1.333 120 K HN -0.163 nan 8.250 nan 0.000 0.434 121 P HA 0.122 nan 4.420 nan 0.000 0.268 121 P C -0.608 176.772 177.300 0.134 0.000 1.205 121 P CA 0.194 63.279 63.100 -0.025 0.000 0.771 121 P CB 0.114 31.758 31.700 -0.093 0.000 0.858 122 F N -0.699 119.337 119.950 0.143 0.000 2.656 122 F HA -0.278 4.249 4.527 -0.000 0.000 0.381 122 F C 1.404 177.015 175.800 -0.315 0.000 0.603 122 F CA 1.246 59.240 58.000 -0.009 0.000 1.335 122 F CB -1.979 37.035 39.000 0.023 0.000 1.836 122 F HN 0.305 nan 8.300 nan 0.000 0.290 123 D N 0.681 121.056 120.400 -0.040 0.000 2.149 123 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 123 D C 0.928 177.099 176.300 -0.215 0.000 0.972 123 D CA 1.640 55.579 54.000 -0.102 0.000 0.835 123 D CB 0.206 40.988 40.800 -0.030 0.000 0.966 123 D HN 0.362 nan 8.370 nan 0.000 0.476 124 K N -0.796 119.478 120.400 -0.209 0.000 2.468 124 K HA 0.342 4.662 4.320 -0.000 0.000 0.252 124 K C -1.746 174.806 176.600 -0.081 0.000 0.932 124 K CA -0.748 55.411 56.287 -0.213 0.000 0.794 124 K CB 0.951 33.392 32.500 -0.097 0.000 1.241 124 K HN -0.204 nan 8.250 nan 0.000 0.428 125 F N 3.444 123.347 119.950 -0.078 0.000 2.508 125 F HA 0.548 5.075 4.527 -0.000 0.000 0.325 125 F C -0.293 175.385 175.800 -0.203 0.000 1.090 125 F CA -1.006 56.990 58.000 -0.006 0.000 0.945 125 F CB 0.948 39.985 39.000 0.060 0.000 1.156 125 F HN 0.390 nan 8.300 nan 0.000 0.463 129 Y N 0.677 121.148 120.300 0.284 0.000 2.334 129 Y HA 0.615 5.165 4.550 -0.000 0.000 0.328 129 Y C 0.246 176.254 175.900 0.181 0.000 1.130 129 Y CA -0.430 57.801 58.100 0.218 0.000 1.163 129 Y CB 1.147 39.699 38.460 0.154 0.000 1.207 129 Y HN 0.255 nan 8.280 nan 0.000 0.471 130 I N 1.646 122.425 120.570 0.349 0.000 2.562 130 I HA 0.750 4.920 4.170 -0.000 0.000 0.301 130 I C 0.302 176.520 176.117 0.169 0.000 1.003 130 I CA 0.057 61.467 61.300 0.184 0.000 1.127 130 I CB 1.632 39.663 38.000 0.052 0.000 1.304 130 I HN 0.721 nan 8.210 nan 0.000 0.446 131 G N 5.743 114.558 108.800 0.026 0.000 2.384 131 G HA2 0.044 4.004 3.960 -0.000 0.000 0.668 131 G HA3 0.044 4.004 3.960 -0.000 0.000 0.668 131 G C -2.994 171.838 174.900 -0.113 0.000 1.280 131 G CA -1.085 43.899 45.100 -0.194 0.000 0.992 131 G HN 0.536 nan 8.290 nan 0.000 0.512 132 P HA 0.550 nan 4.420 nan 0.000 0.271 132 P C -0.191 176.875 177.300 -0.391 0.000 1.218 132 P CA -0.078 62.592 63.100 -0.717 0.000 0.780 132 P CB 0.864 32.318 31.700 -0.410 0.000 0.901 133 L N 2.895 123.891 121.223 -0.377 0.000 2.286 133 L HA 0.514 4.854 4.340 -0.000 0.000 0.265 133 L C -2.220 174.627 176.870 -0.038 0.000 1.012 133 L CA -2.838 51.838 54.840 -0.273 0.000 0.818 133 L CB 1.296 43.010 42.059 -0.574 0.000 1.337 133 L HN 0.173 nan 8.230 nan 0.000 0.438 134 P HA 0.026 nan 4.420 nan 0.000 0.265 134 P C -2.516 175.009 177.300 0.374 0.000 1.187 134 P CA -0.580 62.636 63.100 0.193 0.000 0.766 134 P CB -0.244 31.591 31.700 0.226 0.000 0.820 135 P HA 0.046 nan 4.420 nan 0.000 0.268 135 P C -0.346 177.016 177.300 0.103 0.000 1.282 135 P CA 0.531 63.728 63.100 0.162 0.000 0.880 135 P CB 0.052 31.791 31.700 0.066 0.000 0.971 136 S N 3.710 119.421 115.700 0.018 0.000 2.461 136 S HA 0.167 4.637 4.470 -0.000 0.000 0.322 136 S C 0.380 174.826 174.600 -0.256 0.000 1.063 136 S CA -0.238 57.792 58.200 -0.283 0.000 1.120 136 S CB -0.312 62.302 63.200 -0.977 0.000 0.968 136 S HN 0.403 nan 8.310 nan 0.000 0.467 137 Q N 2.989 122.693 119.800 -0.160 0.000 2.481 137 Q HA -0.223 4.117 4.340 -0.000 0.000 0.272 137 Q C 0.855 176.712 176.000 -0.237 0.000 1.157 137 Q CA 0.994 56.694 55.803 -0.171 0.000 0.935 137 Q CB -1.761 26.856 28.738 -0.201 0.000 1.338 137 Q HN 1.500 nan 8.270 nan 0.000 0.494 138 G N -2.253 106.428 108.800 -0.198 0.000 2.157 138 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.248 138 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.248 138 G C -0.404 174.296 174.900 -0.333 0.000 0.979 138 G CA 0.178 45.113 45.100 -0.275 0.000 0.650 138 G HN 0.351 nan 8.290 nan 0.000 0.529 139 Y N -1.105 119.144 120.300 -0.085 0.000 2.387 139 Y HA 0.710 5.260 4.550 -0.000 0.000 0.336 139 Y C 1.284 177.355 175.900 0.284 0.000 1.067 139 Y CA -0.780 57.367 58.100 0.078 0.000 1.114 139 Y CB 1.672 40.152 38.460 0.034 0.000 1.208 139 Y HN -0.038 nan 8.280 nan 0.000 0.458 140 L N 1.064 122.547 121.223 0.433 0.000 2.766 140 L HA 0.267 4.607 4.340 -0.000 0.000 0.241 140 L C -0.940 175.834 176.870 -0.159 0.000 1.080 140 L CA 0.028 54.955 54.840 0.145 0.000 0.909 140 L CB 0.506 42.574 42.059 0.016 0.000 1.277 140 L HN 0.520 nan 8.230 nan 0.000 0.510 141 Y N -1.176 119.292 120.300 0.280 0.000 2.598 141 Y HA 0.633 5.183 4.550 -0.000 0.000 0.340 141 Y C -0.308 175.802 175.900 0.349 0.000 1.038 141 Y CA -1.267 56.968 58.100 0.224 0.000 1.100 141 Y CB 1.757 40.278 38.460 0.101 0.000 1.281 141 Y HN -0.489 nan 8.280 nan 0.000 0.488 142 V N 2.895 123.084 119.914 0.458 0.000 2.483 142 V HA 0.287 4.407 4.120 -0.000 0.000 0.297 142 V C -0.874 175.438 176.094 0.362 0.000 1.027 142 V CA -0.819 61.708 62.300 0.378 0.000 0.855 142 V CB 1.729 33.657 31.823 0.175 0.000 0.995 142 V HN 0.552 nan 8.190 nan 0.000 0.424 143 L N 6.795 128.183 121.223 0.276 0.000 2.360 143 L HA 0.473 4.813 4.340 -0.000 0.000 0.276 143 L C -0.292 176.617 176.870 0.066 0.000 1.121 143 L CA 0.655 55.446 54.840 -0.082 0.000 0.845 143 L CB 1.152 43.138 42.059 -0.123 0.000 1.143 143 L HN 0.464 nan 8.230 nan 0.000 0.452 144 V N 6.265 126.181 119.914 0.004 0.000 2.378 144 V HA 0.479 4.599 4.120 -0.000 0.000 0.288 144 V C -0.485 175.646 176.094 0.062 0.000 1.016 144 V CA -0.627 61.698 62.300 0.042 0.000 0.840 144 V CB 1.645 33.484 31.823 0.026 0.000 0.994 144 V HN 0.523 nan 8.190 nan 0.000 0.431 145 V N 5.750 125.739 119.914 0.124 0.000 2.444 145 V HA 0.540 4.660 4.120 -0.000 0.000 0.294 145 V C -0.320 175.908 176.094 0.222 0.000 1.022 145 V CA -0.617 61.764 62.300 0.136 0.000 0.850 145 V CB 1.939 33.802 31.823 0.067 0.000 0.992 145 V HN 0.576 nan 8.190 nan 0.000 0.426 146 V N 3.002 123.058 119.914 0.237 0.000 2.495 146 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 146 V C -0.312 176.043 176.094 0.435 0.000 1.031 146 V CA -0.627 61.832 62.300 0.264 0.000 0.871 146 V CB 2.040 33.968 31.823 0.175 0.000 0.988 146 V HN 0.946 nan 8.190 nan 0.000 0.432 147 D N 3.472 124.138 120.400 0.443 0.000 2.348 147 D HA 0.414 5.054 4.640 -0.000 0.000 0.253 147 D C 0.679 177.204 176.300 0.374 0.000 1.161 147 D CA 0.486 54.793 54.000 0.512 0.000 0.876 147 D CB 1.507 42.529 40.800 0.370 0.000 1.160 147 D HN 0.699 nan 8.370 nan 0.000 0.459 151 G N 1.496 110.343 108.800 0.079 0.000 2.168 151 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.263 151 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.263 151 G C -0.072 174.849 174.900 0.034 0.000 0.977 151 G CA 0.111 45.246 45.100 0.058 0.000 0.659 151 G HN 0.869 nan 8.290 nan 0.000 0.533 152 F N 2.533 122.400 119.950 -0.139 0.000 2.543 152 F HA 0.479 5.006 4.527 -0.000 0.000 0.375 152 F C 0.802 176.327 175.800 -0.459 0.000 1.075 152 F CA 0.924 58.716 58.000 -0.346 0.000 1.225 152 F CB 0.829 39.516 39.000 -0.523 0.000 1.099 152 F HN 0.015 nan 8.300 nan 0.000 0.561 153 T N 6.292 120.401 114.554 -0.741 0.000 2.779 153 T HA 0.235 4.585 4.350 -0.000 0.000 0.280 153 T C -0.795 173.567 174.700 -0.563 0.000 0.987 153 T CA -0.418 61.434 62.100 -0.413 0.000 0.966 153 T CB 0.611 69.297 68.868 -0.302 0.000 0.933 153 T HN 0.445 nan 8.240 nan 0.000 0.442 154 W N 3.586 124.801 121.300 -0.141 0.000 2.469 154 W HA 0.549 5.209 4.660 -0.000 0.000 0.320 154 W C -0.784 175.534 176.519 -0.335 0.000 1.086 154 W CA -0.960 56.247 57.345 -0.230 0.000 1.211 154 W CB 1.138 30.505 29.460 -0.155 0.000 1.298 154 W HN 0.329 nan 8.180 nan 0.000 0.525 155 L N 3.954 125.021 121.223 -0.260 0.000 2.319 155 L HA 0.373 4.713 4.340 -0.000 0.000 0.281 155 L C -1.261 175.403 176.870 -0.343 0.000 1.005 155 L CA -0.945 53.774 54.840 -0.202 0.000 0.828 155 L CB 0.745 42.735 42.059 -0.114 0.000 1.227 155 L HN 0.270 nan 8.230 nan 0.000 0.415 156 Y N 3.995 124.381 120.300 0.144 0.000 2.328 156 Y HA 0.378 4.928 4.550 -0.000 0.000 0.333 156 Y C -2.146 173.880 175.900 0.211 0.000 0.958 156 Y CA -2.799 55.396 58.100 0.157 0.000 1.167 156 Y CB 1.473 40.018 38.460 0.141 0.000 1.151 156 Y HN 0.363 nan 8.280 nan 0.000 0.470 157 P HA 0.137 nan 4.420 nan 0.000 0.282 157 P C -0.280 177.281 177.300 0.436 0.000 1.262 157 P CA -0.097 63.207 63.100 0.340 0.000 0.773 157 P CB 1.500 33.255 31.700 0.093 0.000 0.879 158 T N -0.222 114.687 114.554 0.592 0.000 2.910 158 T HA 0.434 4.784 4.350 -0.000 0.000 0.287 158 T C 0.990 176.017 174.700 0.545 0.000 1.050 158 T CA -0.708 61.731 62.100 0.565 0.000 1.011 158 T CB 1.930 71.044 68.868 0.409 0.000 1.195 158 T HN 0.135 nan 8.240 nan 0.000 0.540 159 K N -0.022 120.549 120.400 0.286 0.000 2.166 159 K HA 0.469 4.789 4.320 -0.000 0.000 0.201 159 K C 0.879 177.599 176.600 0.200 0.000 1.052 159 K CA 0.650 57.031 56.287 0.157 0.000 0.969 159 K CB 0.124 32.608 32.500 -0.027 0.000 0.761 159 K HN 0.753 nan 8.250 nan 0.000 0.459 160 A N 1.192 124.026 122.820 0.023 0.000 2.423 160 A HA 0.447 4.767 4.320 -0.000 0.000 0.304 160 A C -2.600 174.589 177.584 -0.659 0.000 1.104 160 A CA -1.587 50.293 52.037 -0.262 0.000 0.757 160 A CB 1.005 19.875 19.000 -0.216 0.000 1.313 160 A HN -0.106 nan 8.150 nan 0.000 0.423 161 P HA 0.160 nan 4.420 nan 0.000 0.214 161 P C -0.279 176.453 177.300 -0.947 0.000 1.826 161 P CA 0.151 62.264 63.100 -1.646 0.000 0.977 161 P CB -0.250 30.529 31.700 -1.534 0.000 1.930 162 S N -1.053 114.291 115.700 -0.594 0.000 2.638 162 S HA 0.355 4.825 4.470 -0.000 0.000 0.298 162 S C 1.325 175.775 174.600 -0.249 0.000 1.111 162 S CA -0.336 57.654 58.200 -0.350 0.000 1.027 162 S CB 0.695 63.755 63.200 -0.233 0.000 1.064 162 S HN 0.015 nan 8.310 nan 0.000 0.525 163 T N 2.066 116.496 114.554 -0.208 0.000 2.759 163 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 163 T C 2.157 176.815 174.700 -0.070 0.000 1.042 163 T CA 2.135 64.158 62.100 -0.129 0.000 1.140 163 T CB -0.741 68.113 68.868 -0.022 0.000 0.864 163 T HN 0.887 nan 8.240 nan 0.000 0.455 164 S N 1.663 117.325 115.700 -0.063 0.000 2.387 164 S HA 0.115 4.585 4.470 -0.000 0.000 0.226 164 S C 2.414 176.991 174.600 -0.038 0.000 1.026 164 S CA 0.779 58.954 58.200 -0.040 0.000 0.972 164 S CB -0.508 62.675 63.200 -0.028 0.000 0.814 164 S HN 0.488 nan 8.310 nan 0.000 0.477 165 A N 1.532 124.336 122.820 -0.026 0.000 1.968 165 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 165 A C 2.337 179.945 177.584 0.039 0.000 1.169 165 A CA 1.757 53.812 52.037 0.030 0.000 0.638 165 A CB -1.380 17.659 19.000 0.065 0.000 0.812 165 A HN 0.561 nan 8.150 nan 0.000 0.446 166 T N -0.514 114.050 114.554 0.017 0.000 2.770 166 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 166 T C 1.866 176.462 174.700 -0.174 0.000 1.039 166 T CA 1.533 63.615 62.100 -0.030 0.000 1.142 166 T CB -0.336 68.473 68.868 -0.099 0.000 0.868 166 T HN 0.130 nan 8.240 nan 0.000 0.435 167 V N 1.738 121.516 119.914 -0.226 0.000 2.427 167 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 167 V C 2.499 178.432 176.094 -0.268 0.000 1.051 167 V CA 1.559 63.574 62.300 -0.475 0.000 1.048 167 V CB -0.505 31.066 31.823 -0.419 0.000 0.666 167 V HN 0.452 nan 8.190 nan 0.000 0.456 168 K N -0.058 120.261 120.400 -0.136 0.000 2.057 168 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 168 K C 2.303 178.826 176.600 -0.128 0.000 1.049 168 K CA 1.877 58.121 56.287 -0.071 0.000 0.931 168 K CB -0.162 32.328 32.500 -0.017 0.000 0.714 168 K HN 0.431 nan 8.250 nan 0.000 0.440 169 S N 1.128 116.699 115.700 -0.217 0.000 2.371 169 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 169 S C 1.803 176.072 174.600 -0.552 0.000 1.029 169 S CA 0.962 58.862 58.200 -0.501 0.000 0.978 169 S CB -0.118 62.772 63.200 -0.517 0.000 0.833 169 S HN 0.264 nan 8.310 nan 0.000 0.466 170 L N 1.664 122.697 121.223 -0.317 0.000 2.291 170 L HA 0.006 4.346 4.340 -0.000 0.000 0.214 170 L C 1.973 178.886 176.870 0.072 0.000 1.120 170 L CA 0.480 55.243 54.840 -0.128 0.000 0.799 170 L CB -0.472 41.540 42.059 -0.078 0.000 0.925 170 L HN 0.232 nan 8.230 nan 0.000 0.446 171 N N -0.325 118.410 118.700 0.059 0.000 2.309 171 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 171 N C 1.844 177.393 175.510 0.064 0.000 1.018 171 N CA 0.942 54.090 53.050 0.164 0.000 0.876 171 N CB 0.032 38.613 38.487 0.158 0.000 0.972 171 N HN 0.110 nan 8.380 nan 0.000 0.434 172 V N 1.337 121.236 119.914 -0.026 0.000 2.323 172 V HA -0.083 4.037 4.120 -0.000 0.000 0.244 172 V C 2.402 178.492 176.094 -0.006 0.000 1.041 172 V CA 0.880 63.173 62.300 -0.011 0.000 1.025 172 V CB -0.296 31.513 31.823 -0.023 0.000 0.656 172 V HN 0.285 nan 8.190 nan 0.000 0.451 173 L N 0.769 121.944 121.223 -0.080 0.000 2.027 173 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 173 L C 2.670 179.522 176.870 -0.030 0.000 1.074 173 L CA 2.449 57.214 54.840 -0.124 0.000 0.745 173 L CB -0.660 41.236 42.059 -0.273 0.000 0.898 173 L HN 0.626 nan 8.230 nan 0.000 0.433 174 T N -4.676 109.917 114.554 0.066 0.000 3.113 174 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 174 T C 1.756 176.460 174.700 0.007 0.000 1.143 174 T CA 0.895 63.046 62.100 0.084 0.000 1.090 174 T CB -0.171 68.796 68.868 0.165 0.000 0.922 174 T HN 0.215 nan 8.240 nan 0.000 0.521 175 S N 1.402 117.106 115.700 0.007 0.000 2.419 175 S HA 0.035 4.505 4.470 -0.000 0.000 0.233 175 S C 1.822 176.385 174.600 -0.061 0.000 1.016 175 S CA 0.705 58.897 58.200 -0.014 0.000 0.974 175 S CB -0.302 62.906 63.200 0.014 0.000 0.786 175 S HN 0.482 nan 8.310 nan 0.000 0.492 176 I N 0.792 121.304 120.570 -0.098 0.000 2.333 176 I HA 0.185 4.355 4.170 -0.000 0.000 0.246 176 I C 1.007 176.905 176.117 -0.365 0.000 1.106 176 I CA 0.649 61.823 61.300 -0.210 0.000 1.411 176 I CB -1.237 36.625 38.000 -0.230 0.000 1.082 176 I HN 0.217 nan 8.210 nan 0.000 0.420 177 A N 0.695 123.309 122.820 -0.342 0.000 2.583 177 A HA 0.523 4.843 4.320 -0.000 0.000 0.298 177 A C -0.936 176.564 177.584 -0.140 0.000 1.055 177 A CA -0.553 51.275 52.037 -0.349 0.000 0.714 177 A CB 0.957 19.508 19.000 -0.749 0.000 1.277 177 A HN 0.004 nan 8.150 nan 0.000 0.406 178 I N 3.577 124.072 120.570 -0.125 0.000 2.325 178 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 178 I C -1.849 174.180 176.117 -0.146 0.000 1.019 178 I CA -1.556 59.682 61.300 -0.102 0.000 1.302 178 I CB 0.853 38.773 38.000 -0.133 0.000 1.401 178 I HN 0.473 nan 8.210 nan 0.000 0.485 179 P HA 0.197 nan 4.420 nan 0.000 0.272 179 P C 0.459 177.625 177.300 -0.224 0.000 1.223 179 P CA -0.442 62.431 63.100 -0.378 0.000 0.784 179 P CB 1.411 32.684 31.700 -0.713 0.000 0.923 180 R N 0.820 121.202 120.500 -0.198 0.000 2.093 180 R HA 0.108 4.448 4.340 -0.000 0.000 0.224 180 R C -0.006 176.239 176.300 -0.091 0.000 1.101 180 R CA 0.992 57.018 56.100 -0.123 0.000 0.979 180 R CB 0.174 30.415 30.300 -0.099 0.000 0.877 180 R HN 0.361 nan 8.270 nan 0.000 0.441 181 V N 0.841 120.679 119.914 -0.126 0.000 3.012 181 V HA 0.401 4.521 4.120 -0.000 0.000 0.307 181 V C -0.964 175.041 176.094 -0.147 0.000 1.166 181 V CA -0.776 61.475 62.300 -0.081 0.000 0.974 181 V CB 2.542 34.339 31.823 -0.043 0.000 1.040 181 V HN 0.047 nan 8.190 nan 0.000 0.428 182 I N 3.578 124.069 120.570 -0.132 0.000 2.499 182 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 182 I C -1.048 174.921 176.117 -0.247 0.000 1.048 182 I CA -0.519 60.708 61.300 -0.123 0.000 1.062 182 I CB 1.873 39.889 38.000 0.027 0.000 1.238 182 I HN 0.645 nan 8.210 nan 0.000 0.426 183 H N 5.680 124.506 119.070 -0.406 0.000 2.466 183 H HA 0.673 5.229 4.556 -0.000 0.000 0.338 183 H C -1.068 174.077 175.328 -0.304 0.000 1.091 183 H CA -0.115 55.687 56.048 -0.410 0.000 1.207 183 H CB 1.919 31.377 29.762 -0.507 0.000 1.466 183 H HN 0.733 nan 8.280 nan 0.000 0.493 184 S N 2.905 118.210 115.700 -0.657 0.000 2.671 184 S HA 0.274 4.744 4.470 -0.000 0.000 0.277 184 S C -0.786 173.676 174.600 -0.231 0.000 1.165 184 S CA -0.975 56.986 58.200 -0.398 0.000 0.822 184 S CB 1.870 64.603 63.200 -0.779 0.000 1.150 184 S HN 0.662 nan 8.310 nan 0.000 0.479 185 D N 0.045 120.455 120.400 0.017 0.000 2.356 185 D HA 0.169 4.809 4.640 -0.000 0.000 0.258 185 D C 0.177 176.643 176.300 0.277 0.000 1.279 185 D CA -0.304 53.782 54.000 0.144 0.000 1.016 185 D CB -0.052 40.849 40.800 0.168 0.000 1.107 185 D HN 0.650 nan 8.370 nan 0.000 0.544 186 Q N -0.812 119.116 119.800 0.213 0.000 2.242 186 Q HA 0.279 4.619 4.340 -0.000 0.000 0.246 186 Q C 0.480 176.559 176.000 0.131 0.000 0.883 186 Q CA -0.471 55.424 55.803 0.152 0.000 0.984 186 Q CB 0.488 29.231 28.738 0.007 0.000 1.096 186 Q HN 0.553 nan 8.270 nan 0.000 0.452 187 G N 0.034 108.969 108.800 0.225 0.000 2.647 187 G HA2 0.085 4.045 3.960 -0.000 0.000 0.234 187 G HA3 0.085 4.045 3.960 -0.000 0.000 0.234 187 G C 0.923 175.777 174.900 -0.076 0.000 1.252 187 G CA 0.240 45.381 45.100 0.069 0.000 0.846 187 G HN 0.387 nan 8.290 nan 0.000 0.589 188 A N 1.510 124.230 122.820 -0.166 0.000 1.933 188 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 188 A C 2.782 180.205 177.584 -0.267 0.000 1.175 188 A CA 2.382 54.313 52.037 -0.178 0.000 0.628 188 A CB -0.714 18.184 19.000 -0.169 0.000 0.814 188 A HN 1.465 nan 8.150 nan 0.000 0.444 189 A N -1.160 121.354 122.820 -0.510 0.000 1.978 189 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 189 A C 1.752 178.927 177.584 -0.681 0.000 1.170 189 A CA 1.744 53.373 52.037 -0.681 0.000 0.636 189 A CB -0.619 17.809 19.000 -0.952 0.000 0.810 189 A HN 0.541 nan 8.150 nan 0.000 0.448 190 F N -0.641 119.203 119.950 -0.177 0.000 2.559 190 F HA 0.073 4.600 4.527 -0.000 0.000 0.286 190 F C 2.562 178.513 175.800 0.251 0.000 1.108 190 F CA 1.131 59.026 58.000 -0.175 0.000 1.436 190 F CB -0.879 38.082 39.000 -0.065 0.000 1.130 190 F HN 0.217 nan 8.300 nan 0.000 0.584 191 T N -1.871 112.818 114.554 0.225 0.000 3.088 191 T HA 0.020 4.370 4.350 -0.000 0.000 0.259 191 T C 1.173 175.921 174.700 0.081 0.000 1.122 191 T CA 0.372 62.499 62.100 0.045 0.000 1.095 191 T CB -0.894 67.877 68.868 -0.162 0.000 0.930 191 T HN 0.182 nan 8.240 nan 0.000 0.508 192 S N 1.014 116.776 115.700 0.104 0.000 2.560 192 S HA 0.088 4.558 4.470 -0.000 0.000 0.276 192 S C 1.534 176.216 174.600 0.138 0.000 1.350 192 S CA 0.107 58.361 58.200 0.089 0.000 1.024 192 S CB 0.905 64.149 63.200 0.073 0.000 0.864 192 S HN 0.304 nan 8.310 nan 0.000 0.536 193 S N 1.767 117.521 115.700 0.089 0.000 2.368 193 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 193 S C 1.885 176.555 174.600 0.117 0.000 1.029 193 S CA 1.719 59.972 58.200 0.088 0.000 0.988 193 S CB -1.300 61.932 63.200 0.053 0.000 0.838 193 S HN 0.889 nan 8.310 nan 0.000 0.462 194 T N 1.393 116.020 114.554 0.121 0.000 2.684 194 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 194 T C 1.364 176.198 174.700 0.223 0.000 1.036 194 T CA 1.609 63.795 62.100 0.143 0.000 1.148 194 T CB -0.593 68.345 68.868 0.117 0.000 0.863 194 T HN 0.490 nan 8.240 nan 0.000 0.436 195 F N 2.084 122.108 119.950 0.124 0.000 2.134 195 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 195 F C 2.476 178.444 175.800 0.281 0.000 1.097 195 F CA 0.744 58.859 58.000 0.193 0.000 1.264 195 F CB -0.704 38.398 39.000 0.170 0.000 1.001 195 F HN 0.145 nan 8.300 nan 0.000 0.479 196 A N 0.042 123.001 122.820 0.233 0.000 1.972 196 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 196 A C 2.042 179.649 177.584 0.039 0.000 1.169 196 A CA 1.897 54.010 52.037 0.127 0.000 0.635 196 A CB -0.766 18.331 19.000 0.161 0.000 0.810 196 A HN 0.580 nan 8.150 nan 0.000 0.446 197 E N -1.712 118.528 120.200 0.066 0.000 2.072 197 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 197 E C 1.734 178.337 176.600 0.005 0.000 0.982 197 E CA 1.009 57.429 56.400 0.033 0.000 0.803 197 E CB -0.313 29.418 29.700 0.052 0.000 0.755 197 E HN 0.830 nan 8.360 nan 0.000 0.453 198 W N 2.231 123.441 121.300 -0.150 0.000 2.315 198 W HA -0.304 4.356 4.660 -0.000 0.000 0.323 198 W C 2.525 178.887 176.519 -0.263 0.000 1.233 198 W CA 2.662 59.887 57.345 -0.200 0.000 1.267 198 W CB -0.489 28.828 29.460 -0.238 0.000 1.160 198 W HN 0.057 nan 8.180 nan 0.000 0.474 199 A N 0.312 122.994 122.820 -0.230 0.000 1.883 199 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 199 A C 1.911 179.308 177.584 -0.313 0.000 1.186 199 A CA 2.483 54.300 52.037 -0.367 0.000 0.624 199 A CB -1.063 17.794 19.000 -0.239 0.000 0.822 199 A HN 0.300 nan 8.150 nan 0.000 0.444 200 K N 0.150 120.437 120.400 -0.188 0.000 2.032 200 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 200 K C 1.919 178.418 176.600 -0.168 0.000 1.048 200 K CA 2.095 58.304 56.287 -0.130 0.000 0.927 200 K CB -0.389 32.072 32.500 -0.065 0.000 0.712 200 K HN 0.623 nan 8.250 nan 0.000 0.441 201 E N -0.238 119.839 120.200 -0.205 0.000 2.118 201 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 201 E C 1.809 178.246 176.600 -0.271 0.000 0.992 201 E CA 1.035 57.308 56.400 -0.211 0.000 0.804 201 E CB 0.002 29.576 29.700 -0.211 0.000 0.741 201 E HN 0.270 nan 8.360 nan 0.000 0.458 202 R N -0.628 119.620 120.500 -0.420 0.000 2.313 202 R HA 0.044 4.384 4.340 -0.000 0.000 0.199 202 R C 1.141 177.262 176.300 -0.299 0.000 0.958 202 R CA 0.607 56.447 56.100 -0.433 0.000 1.047 202 R CB 0.443 30.306 30.300 -0.727 0.000 0.955 202 R HN 0.229 nan 8.270 nan 0.000 0.481 203 G N 1.874 110.532 108.800 -0.237 0.000 2.147 203 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 203 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 203 G C 0.091 174.909 174.900 -0.138 0.000 1.005 203 G CA -0.138 44.868 45.100 -0.157 0.000 0.713 203 G HN 0.271 nan 8.290 nan 0.000 0.515 204 I N 1.358 121.823 120.570 -0.176 0.000 2.315 204 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 204 I C 0.915 176.996 176.117 -0.061 0.000 1.006 204 I CA -0.949 60.273 61.300 -0.130 0.000 1.265 204 I CB 0.971 38.868 38.000 -0.172 0.000 1.387 204 I HN 0.156 nan 8.210 nan 0.000 0.475 205 H N 7.323 126.328 119.070 -0.108 0.000 2.764 205 H HA 0.335 4.891 4.556 -0.000 0.000 0.341 205 H C -1.037 174.223 175.328 -0.113 0.000 1.072 205 H CA -0.187 55.809 56.048 -0.088 0.000 1.444 205 H CB 1.007 30.726 29.762 -0.072 0.000 1.458 205 H HN 0.465 nan 8.280 nan 0.000 0.572 206 L N 4.711 125.542 121.223 -0.654 0.000 2.307 206 L HA 0.311 4.651 4.340 -0.000 0.000 0.284 206 L C 0.096 176.435 176.870 -0.885 0.000 1.023 206 L CA -0.333 54.122 54.840 -0.642 0.000 0.810 206 L CB 1.680 43.471 42.059 -0.447 0.000 1.231 206 L HN 0.612 nan 8.230 nan 0.000 0.423 207 E N 2.611 122.332 120.200 -0.798 0.000 2.234 207 E HA 0.525 4.875 4.350 -0.000 0.000 0.266 207 E C -1.682 174.374 176.600 -0.907 0.000 0.877 207 E CA -0.602 55.467 56.400 -0.551 0.000 0.758 207 E CB 1.663 31.289 29.700 -0.123 0.000 1.170 207 E HN 0.266 nan 8.360 nan 0.000 0.415 208 F N 1.365 121.086 119.950 -0.381 0.000 2.508 208 F HA 0.264 4.791 4.527 -0.000 0.000 0.325 208 F C 0.566 176.083 175.800 -0.472 0.000 1.090 208 F CA -0.983 56.761 58.000 -0.428 0.000 0.945 208 F CB 1.914 40.804 39.000 -0.184 0.000 1.156 208 F HN 0.287 nan 8.300 nan 0.000 0.463 209 S N 1.243 116.825 115.700 -0.197 0.000 2.465 209 S HA 0.444 4.914 4.470 -0.000 0.000 0.280 209 S C -0.225 174.445 174.600 0.116 0.000 1.232 209 S CA -0.269 57.963 58.200 0.053 0.000 1.066 209 S CB 0.397 63.732 63.200 0.225 0.000 0.929 209 S HN 0.660 nan 8.310 nan 0.000 0.494 210 T N 4.055 118.712 114.554 0.172 0.000 2.916 210 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 210 T C -2.045 172.786 174.700 0.219 0.000 1.064 210 T CA -1.608 60.614 62.100 0.204 0.000 1.011 210 T CB 1.759 70.770 68.868 0.238 0.000 1.152 210 T HN 0.333 nan 8.240 nan 0.000 0.510 211 P HA 0.068 nan 4.420 nan 0.000 0.230 211 P C -0.246 176.945 177.300 -0.182 0.000 1.158 211 P CA 0.834 63.932 63.100 -0.004 0.000 0.769 211 P CB 0.026 31.686 31.700 -0.067 0.000 0.807 212 Y N -1.770 118.611 120.300 0.134 0.000 2.736 212 Y HA 0.381 4.931 4.550 -0.000 0.000 0.293 212 Y C 0.337 176.345 175.900 0.181 0.000 1.062 212 Y CA -0.641 57.534 58.100 0.125 0.000 1.247 212 Y CB -0.292 38.228 38.460 0.101 0.000 1.200 212 Y HN 0.002 nan 8.280 nan 0.000 0.552 213 H N -0.480 118.693 119.070 0.172 0.000 2.930 213 H HA 0.597 5.153 4.556 -0.000 0.000 0.371 213 H C -2.681 172.723 175.328 0.127 0.000 1.169 213 H CA -1.973 54.176 56.048 0.169 0.000 1.157 213 H CB 2.148 32.040 29.762 0.218 0.000 1.789 213 H HN 0.012 nan 8.280 nan 0.000 0.547 219 K N 1.061 121.450 120.400 -0.018 0.000 2.417 219 K HA 0.190 4.510 4.320 -0.000 0.000 0.196 219 K C 1.461 178.029 176.600 -0.054 0.000 1.023 219 K CA 0.306 56.576 56.287 -0.028 0.000 1.122 219 K CB 0.377 32.862 32.500 -0.025 0.000 0.850 219 K HN 0.496 nan 8.250 nan 0.000 0.521 220 V N 1.256 121.133 119.914 -0.061 0.000 2.548 220 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 220 V C 2.142 178.175 176.094 -0.101 0.000 1.055 220 V CA 1.765 63.995 62.300 -0.116 0.000 1.065 220 V CB 0.134 31.896 31.823 -0.102 0.000 0.681 220 V HN 0.314 nan 8.190 nan 0.000 0.462 221 E N 0.344 120.528 120.200 -0.026 0.000 2.102 221 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 221 E C 2.341 178.940 176.600 -0.002 0.000 0.971 221 E CA 0.963 57.371 56.400 0.013 0.000 0.821 221 E CB -0.065 29.669 29.700 0.057 0.000 0.777 221 E HN 0.554 nan 8.360 nan 0.000 0.460 222 R N 1.319 121.814 120.500 -0.009 0.000 2.073 222 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 222 R C 2.346 178.633 176.300 -0.022 0.000 1.134 222 R CA 1.984 58.078 56.100 -0.010 0.000 0.952 222 R CB -0.116 30.179 30.300 -0.008 0.000 0.850 222 R HN -0.015 nan 8.270 nan 0.000 0.433 223 K N -0.309 120.069 120.400 -0.038 0.000 2.026 223 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 223 K C 2.000 178.567 176.600 -0.055 0.000 1.048 223 K CA 2.061 58.322 56.287 -0.043 0.000 0.929 223 K CB -0.222 32.249 32.500 -0.049 0.000 0.713 223 K HN 0.262 nan 8.250 nan 0.000 0.439 224 N N -0.089 118.570 118.700 -0.068 0.000 2.061 224 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 224 N C 1.712 177.208 175.510 -0.024 0.000 1.030 224 N CA 1.675 54.695 53.050 -0.049 0.000 0.856 224 N CB -0.046 38.422 38.487 -0.032 0.000 1.023 224 N HN 0.016 nan 8.380 nan 0.000 0.424 225 S N 0.117 115.810 115.700 -0.011 0.000 2.370 225 S HA -0.090 4.380 4.470 -0.000 0.000 0.226 225 S C 0.336 174.924 174.600 -0.021 0.000 1.033 225 S CA 1.050 59.249 58.200 -0.002 0.000 1.011 225 S CB -0.279 62.926 63.200 0.009 0.000 0.852 225 S HN 0.375 nan 8.310 nan 0.000 0.457 229 R N 2.065 122.538 120.500 -0.046 0.000 2.075 229 R HA 0.088 4.428 4.340 -0.000 0.000 0.232 229 R C 2.129 178.390 176.300 -0.065 0.000 1.126 229 R CA 1.122 57.193 56.100 -0.047 0.000 0.963 229 R CB -0.083 30.195 30.300 -0.036 0.000 0.858 229 R HN 0.171 nan 8.270 nan 0.000 0.435 230 L N 0.744 121.920 121.223 -0.078 0.000 1.994 230 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 230 L C 2.237 179.049 176.870 -0.097 0.000 1.071 230 L CA 1.374 56.160 54.840 -0.090 0.000 0.745 230 L CB -0.441 41.547 42.059 -0.118 0.000 0.892 230 L HN 0.353 nan 8.230 nan 0.000 0.431 231 L N -0.077 121.084 121.223 -0.104 0.000 1.989 231 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 231 L C 2.468 179.263 176.870 -0.126 0.000 1.071 231 L CA 2.451 57.225 54.840 -0.110 0.000 0.749 231 L CB -1.078 40.920 42.059 -0.102 0.000 0.890 231 L HN 0.230 nan 8.230 nan 0.000 0.431 232 T N -0.137 114.345 114.554 -0.120 0.000 2.665 232 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 232 T C 1.864 176.479 174.700 -0.142 0.000 1.035 232 T CA 1.878 63.890 62.100 -0.147 0.000 1.151 232 T CB -0.293 68.511 68.868 -0.107 0.000 0.862 232 T HN 0.401 nan 8.240 nan 0.000 0.438 233 K N 0.962 121.301 120.400 -0.101 0.000 2.032 233 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 233 K C 2.277 178.828 176.600 -0.080 0.000 1.048 233 K CA 1.280 57.518 56.287 -0.081 0.000 0.927 233 K CB -0.374 32.088 32.500 -0.062 0.000 0.712 233 K HN 0.323 nan 8.250 nan 0.000 0.441 234 L N 1.042 122.215 121.223 -0.083 0.000 2.083 234 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 234 L C 2.462 179.295 176.870 -0.061 0.000 1.083 234 L CA 0.920 55.722 54.840 -0.063 0.000 0.752 234 L CB -0.358 41.664 42.059 -0.061 0.000 0.899 234 L HN 0.209 nan 8.230 nan 0.000 0.433 235 L N -1.216 119.926 121.223 -0.134 0.000 2.044 235 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 235 L C 2.542 179.284 176.870 -0.215 0.000 1.075 235 L CA 0.620 55.331 54.840 -0.215 0.000 0.747 235 L CB -0.586 41.157 42.059 -0.528 0.000 0.903 235 L HN 0.021 nan 8.230 nan 0.000 0.435 236 V N 0.658 120.440 119.914 -0.221 0.000 2.469 236 V HA -0.212 3.908 4.120 -0.000 0.000 0.251 236 V C 2.466 178.539 176.094 -0.034 0.000 1.064 236 V CA 1.906 64.128 62.300 -0.129 0.000 1.066 236 V CB -1.245 30.505 31.823 -0.121 0.000 0.667 236 V HN 0.598 nan 8.190 nan 0.000 0.461 237 G N -0.063 108.720 108.800 -0.029 0.000 2.708 237 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.210 237 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.210 237 G C 0.894 175.814 174.900 0.034 0.000 1.141 237 G CA -0.034 45.066 45.100 -0.000 0.000 0.788 237 G HN 0.526 nan 8.290 nan 0.000 0.531 238 R N -0.053 120.492 120.500 0.074 0.000 2.655 238 R HA 0.204 4.544 4.340 -0.000 0.000 0.261 238 R C -1.788 174.644 176.300 0.220 0.000 1.624 238 R CA -1.259 54.915 56.100 0.123 0.000 1.655 238 R CB 1.690 32.068 30.300 0.130 0.000 1.356 238 R HN 0.027 nan 8.270 nan 0.000 0.684 239 P HA -0.259 nan 4.420 nan 0.000 0.216 239 P C 1.137 178.601 177.300 0.273 0.000 1.153 239 P CA 1.830 65.068 63.100 0.231 0.000 0.858 239 P CB 0.335 32.108 31.700 0.122 0.000 0.789 240 T N -2.855 111.789 114.554 0.150 0.000 3.039 240 T HA 0.042 4.392 4.350 -0.000 0.000 0.250 240 T C 1.483 176.183 174.700 0.001 0.000 1.052 240 T CA 0.276 62.415 62.100 0.065 0.000 1.125 240 T CB -0.433 68.459 68.868 0.039 0.000 0.908 240 T HN 0.150 nan 8.240 nan 0.000 0.473 241 K N 1.221 121.647 120.400 0.044 0.000 2.397 241 K HA 0.110 4.430 4.320 -0.000 0.000 0.202 241 K C 1.915 178.530 176.600 0.025 0.000 1.022 241 K CA -0.359 55.932 56.287 0.007 0.000 1.141 241 K CB -0.522 31.991 32.500 0.021 0.000 0.857 241 K HN 0.741 nan 8.250 nan 0.000 0.514 242 W N 0.489 121.822 121.300 0.056 0.000 2.374 242 W HA -0.231 4.429 4.660 -0.000 0.000 0.288 242 W C 1.338 177.877 176.519 0.034 0.000 1.218 242 W CA 0.361 57.725 57.345 0.033 0.000 1.245 242 W CB -1.102 28.376 29.460 0.029 0.000 1.126 242 W HN 0.091 nan 8.180 nan 0.000 0.545 243 Y N 2.938 122.790 120.300 -0.746 0.000 2.181 243 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 243 Y C 2.026 177.778 175.900 -0.247 0.000 1.146 243 Y CA 2.438 60.139 58.100 -0.665 0.000 1.164 243 Y CB -0.793 37.170 38.460 -0.828 0.000 0.982 243 Y HN -0.198 nan 8.280 nan 0.000 0.515 244 D N -0.048 120.200 120.400 -0.253 0.000 2.312 244 D HA -0.051 4.589 4.640 -0.000 0.000 0.211 244 D C 1.582 177.774 176.300 -0.179 0.000 0.964 244 D CA 1.101 54.966 54.000 -0.224 0.000 0.877 244 D CB 0.073 40.839 40.800 -0.058 0.000 0.924 244 D HN 0.443 nan 8.370 nan 0.000 0.515 245 L N -0.068 121.091 121.223 -0.107 0.000 2.664 245 L HA 0.154 4.494 4.340 -0.000 0.000 0.233 245 L C 2.151 178.996 176.870 -0.042 0.000 1.113 245 L CA -0.128 54.684 54.840 -0.047 0.000 0.896 245 L CB 0.525 42.593 42.059 0.017 0.000 1.163 245 L HN -0.027 nan 8.230 nan 0.000 0.497 246 L N 1.389 122.581 121.223 -0.053 0.000 2.051 246 L HA -0.186 4.154 4.340 -0.000 0.000 0.214 246 L C -0.268 176.551 176.870 -0.084 0.000 1.076 246 L CA 2.276 57.104 54.840 -0.020 0.000 0.758 246 L CB -1.077 40.978 42.059 -0.007 0.000 0.890 246 L HN 0.225 nan 8.230 nan 0.000 0.433 247 P HA -0.127 nan 4.420 nan 0.000 0.216 247 P C 1.920 179.179 177.300 -0.068 0.000 1.150 247 P CA 1.056 64.098 63.100 -0.096 0.000 0.837 247 P CB 0.103 31.743 31.700 -0.100 0.000 0.786 248 V N -0.782 119.093 119.914 -0.064 0.000 2.453 248 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 248 V C 2.425 178.474 176.094 -0.075 0.000 1.048 248 V CA 1.494 63.760 62.300 -0.057 0.000 1.049 248 V CB -1.155 30.640 31.823 -0.046 0.000 0.672 248 V HN -0.031 nan 8.190 nan 0.000 0.457 249 V N 0.040 119.911 119.914 -0.073 0.000 2.295 249 V HA -0.362 3.758 4.120 -0.000 0.000 0.246 249 V C 2.430 178.446 176.094 -0.129 0.000 1.049 249 V CA 2.516 64.763 62.300 -0.088 0.000 1.024 249 V CB -0.743 31.041 31.823 -0.064 0.000 0.648 249 V HN 0.623 nan 8.190 nan 0.000 0.447 250 Q N -0.631 119.085 119.800 -0.139 0.000 2.020 250 Q HA -0.209 4.130 4.340 -0.000 0.000 0.202 250 Q C 2.393 178.262 176.000 -0.219 0.000 0.982 250 Q CA 1.744 57.423 55.803 -0.207 0.000 0.838 250 Q CB -0.227 28.389 28.738 -0.204 0.000 0.899 250 Q HN 0.501 nan 8.270 nan 0.000 0.423 251 L N 0.886 122.030 121.223 -0.132 0.000 1.971 251 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 251 L C 1.230 178.003 176.870 -0.161 0.000 1.072 251 L CA 1.912 56.697 54.840 -0.091 0.000 0.758 251 L CB -1.751 40.290 42.059 -0.029 0.000 0.889 251 L HN 0.362 nan 8.230 nan 0.000 0.433 255 N N 0.885 119.542 118.700 -0.072 0.000 2.328 255 N HA 0.148 4.888 4.740 -0.000 0.000 0.247 255 N C -0.704 174.777 175.510 -0.048 0.000 1.165 255 N CA 0.317 53.318 53.050 -0.082 0.000 0.873 255 N CB 1.300 39.597 38.487 -0.317 0.000 1.125 255 N HN -0.027 nan 8.380 nan 0.000 0.513 256 T N 0.721 115.282 114.554 0.011 0.000 2.771 256 T HA 0.131 4.481 4.350 -0.000 0.000 0.281 256 T C -0.376 174.422 174.700 0.164 0.000 0.982 256 T CA -0.388 61.760 62.100 0.080 0.000 0.978 256 T CB 1.147 70.052 68.868 0.061 0.000 0.930 256 T HN 0.122 nan 8.240 nan 0.000 0.447 257 Y N 3.587 123.915 120.300 0.047 0.000 2.805 257 Y HA 0.188 4.738 4.550 -0.000 0.000 0.331 257 Y C 0.665 176.531 175.900 -0.056 0.000 1.241 257 Y CA 0.314 58.418 58.100 0.006 0.000 1.546 257 Y CB 0.374 38.822 38.460 -0.019 0.000 1.248 257 Y HN 0.529 nan 8.280 nan 0.000 0.559 258 S N 7.745 122.967 115.700 -0.798 0.000 2.442 258 S HA 0.375 4.845 4.470 -0.000 0.000 0.297 258 S C -1.791 172.095 174.600 -1.191 0.000 1.131 258 S CA -1.714 55.821 58.200 -1.107 0.000 1.092 258 S CB 1.298 63.949 63.200 -0.914 0.000 0.998 258 S HN 0.641 nan 8.310 nan 0.000 0.478 259 P HA -0.075 nan 4.420 nan 0.000 0.219 259 P C 1.306 178.406 177.300 -0.332 0.000 1.146 259 P CA 0.672 63.562 63.100 -0.350 0.000 0.808 259 P CB 0.088 31.704 31.700 -0.140 0.000 0.779 260 V N -1.199 118.473 119.914 -0.404 0.000 2.591 260 V HA -0.126 3.994 4.120 -0.000 0.000 0.249 260 V C 2.111 178.072 176.094 -0.222 0.000 1.053 260 V CA 1.411 63.554 62.300 -0.260 0.000 1.068 260 V CB -0.828 30.850 31.823 -0.242 0.000 0.689 260 V HN 0.039 nan 8.190 nan 0.000 0.462 261 L N -0.846 120.196 121.223 -0.301 0.000 2.298 261 L HA 0.238 4.578 4.340 -0.000 0.000 0.209 261 L C 1.371 178.178 176.870 -0.106 0.000 1.084 261 L CA 0.899 55.646 54.840 -0.155 0.000 0.816 261 L CB -0.538 41.438 42.059 -0.139 0.000 0.967 261 L HN 0.276 nan 8.230 nan 0.000 0.460 262 K N -1.770 118.393 120.400 -0.394 0.000 3.446 262 K HA -0.225 4.095 4.320 -0.000 0.000 0.312 262 K C -0.790 175.347 176.600 -0.771 0.000 1.329 262 K CA 0.838 56.820 56.287 -0.509 0.000 0.935 262 K CB -2.295 29.997 32.500 -0.346 0.000 1.281 262 K HN 0.304 nan 8.250 nan 0.000 0.457 263 Y N -0.948 119.200 120.300 -0.254 0.000 2.705 263 Y HA 0.327 4.877 4.550 -0.000 0.000 0.332 263 Y C 0.730 176.566 175.900 -0.107 0.000 1.221 263 Y CA -0.565 57.508 58.100 -0.045 0.000 1.059 263 Y CB 0.928 39.396 38.460 0.013 0.000 1.298 263 Y HN 0.023 nan 8.280 nan 0.000 0.459 264 T N -1.630 113.058 114.554 0.223 0.000 2.910 264 T HA 0.267 4.617 4.350 -0.000 0.000 0.293 264 T C -2.325 172.491 174.700 0.193 0.000 1.015 264 T CA -1.836 60.361 62.100 0.163 0.000 1.094 264 T CB 1.492 70.479 68.868 0.198 0.000 0.968 264 T HN 0.287 nan 8.240 nan 0.000 0.521 265 P HA -0.167 nan 4.420 nan 0.000 0.218 265 P C 1.413 178.957 177.300 0.406 0.000 1.148 265 P CA 0.992 64.223 63.100 0.217 0.000 0.822 265 P CB -0.132 31.656 31.700 0.147 0.000 0.784 266 H N 0.427 119.740 119.070 0.405 0.000 2.321 266 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 266 H C 1.842 177.392 175.328 0.370 0.000 1.087 266 H CA 1.745 58.117 56.048 0.540 0.000 1.319 266 H CB -0.327 29.711 29.762 0.461 0.000 1.379 266 H HN 0.153 nan 8.280 nan 0.000 0.501 267 Q N -0.006 120.051 119.800 0.427 0.000 2.152 267 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 267 Q C 2.678 178.746 176.000 0.114 0.000 0.985 267 Q CA 1.539 57.508 55.803 0.276 0.000 0.863 267 Q CB 0.069 28.958 28.738 0.252 0.000 0.904 267 Q HN 0.478 nan 8.270 nan 0.000 0.422 268 L N -0.222 121.048 121.223 0.077 0.000 2.240 268 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 268 L C 2.187 179.010 176.870 -0.079 0.000 1.106 268 L CA 0.368 55.191 54.840 -0.029 0.000 0.793 268 L CB -0.151 41.899 42.059 -0.015 0.000 0.927 268 L HN 0.286 nan 8.230 nan 0.000 0.446 269 L N -1.215 119.933 121.223 -0.125 0.000 2.145 269 L HA -0.034 4.306 4.340 -0.000 0.000 0.201 269 L C 1.682 178.288 176.870 -0.439 0.000 1.075 269 L CA 1.288 55.901 54.840 -0.377 0.000 0.773 269 L CB 0.108 41.712 42.059 -0.760 0.000 0.936 269 L HN 0.174 nan 8.230 nan 0.000 0.451 270 F N 0.036 119.845 119.950 -0.236 0.000 2.664 270 F HA 0.386 4.913 4.527 -0.000 0.000 0.303 270 F C 0.847 176.610 175.800 -0.062 0.000 1.092 270 F CA 0.372 58.270 58.000 -0.171 0.000 1.305 270 F CB 0.519 39.355 39.000 -0.273 0.000 1.054 270 F HN 0.112 nan 8.300 nan 0.000 0.565 271 G N 0.597 109.449 108.800 0.086 0.000 3.233 271 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 271 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 271 G C 0.438 175.383 174.900 0.074 0.000 1.153 271 G CA -0.719 44.413 45.100 0.053 0.000 0.853 271 G HN 0.166 nan 8.290 nan 0.000 0.582 272 I N 0.592 121.167 120.570 0.007 0.000 2.208 272 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 272 I C 1.745 177.910 176.117 0.080 0.000 1.097 272 I CA 1.613 62.924 61.300 0.018 0.000 1.363 272 I CB -0.021 37.911 38.000 -0.113 0.000 1.051 272 I HN 0.524 nan 8.210 nan 0.000 0.413 273 D N 0.295 120.732 120.400 0.061 0.000 2.342 273 D HA 0.109 4.749 4.640 -0.000 0.000 0.221 273 D C 0.509 176.855 176.300 0.076 0.000 1.101 273 D CA 0.180 54.223 54.000 0.070 0.000 0.837 273 D CB 0.241 41.073 40.800 0.052 0.000 0.938 273 D HN 0.123 nan 8.370 nan 0.000 0.508 274 S N 0.795 116.551 115.700 0.093 0.000 2.579 274 S HA 0.018 4.488 4.470 -0.000 0.000 0.275 274 S C 0.456 175.110 174.600 0.091 0.000 1.345 274 S CA -0.453 57.804 58.200 0.095 0.000 1.031 274 S CB 1.050 64.327 63.200 0.127 0.000 0.892 274 S HN 0.222 nan 8.310 nan 0.000 0.529 275 N N 1.887 120.625 118.700 0.063 0.000 2.401 275 N HA 0.086 4.826 4.740 -0.000 0.000 0.255 275 N C 0.321 175.844 175.510 0.022 0.000 1.110 275 N CA -0.318 52.757 53.050 0.043 0.000 0.949 275 N CB 0.449 38.950 38.487 0.024 0.000 1.110 275 N HN 0.676 nan 8.380 nan 0.000 0.490 276 T N 1.343 115.914 114.554 0.030 0.000 2.788 276 T HA 0.246 4.596 4.350 -0.000 0.000 0.287 276 T C -1.592 172.977 174.700 -0.219 0.000 1.007 276 T CA -1.233 60.852 62.100 -0.025 0.000 1.005 276 T CB 1.026 69.969 68.868 0.124 0.000 1.012 276 T HN 0.320 nan 8.240 nan 0.000 0.530 277 P HA 0.191 nan 4.420 nan 0.000 0.237 277 P C -0.524 176.375 177.300 -0.669 0.000 1.178 277 P CA 0.308 63.000 63.100 -0.679 0.000 0.766 277 P CB -0.173 30.962 31.700 -0.940 0.000 0.876 278 F N -0.708 119.199 119.950 -0.072 0.000 2.404 278 F HA 0.510 5.037 4.527 -0.000 0.000 0.354 278 F C 1.569 177.347 175.800 -0.037 0.000 1.122 278 F CA -1.062 56.901 58.000 -0.063 0.000 1.080 278 F CB 0.514 39.463 39.000 -0.086 0.000 1.131 278 F HN -0.188 nan 8.300 nan 0.000 0.471 279 A N 2.981 125.874 122.820 0.120 0.000 1.969 279 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 279 A C 0.792 178.421 177.584 0.075 0.000 1.169 279 A CA 1.093 53.171 52.037 0.069 0.000 0.635 279 A CB -0.462 18.563 19.000 0.043 0.000 0.810 279 A HN 0.812 nan 8.150 nan 0.000 0.445 280 N N -0.586 118.170 118.700 0.092 0.000 2.576 280 N HA 0.173 4.913 4.740 -0.000 0.000 0.269 280 N C 0.297 175.824 175.510 0.027 0.000 1.058 280 N CA -0.456 52.624 53.050 0.049 0.000 0.860 280 N CB 0.532 39.035 38.487 0.026 0.000 1.249 280 N HN -0.001 nan 8.380 nan 0.000 0.525 281 Q N 1.007 120.820 119.800 0.021 0.000 2.368 281 Q HA -0.138 4.202 4.340 -0.000 0.000 0.210 281 Q C 0.362 176.305 176.000 -0.094 0.000 0.982 281 Q CA 1.302 57.082 55.803 -0.038 0.000 0.884 281 Q CB 0.202 28.942 28.738 0.003 0.000 0.933 281 Q HN 0.728 nan 8.270 nan 0.000 0.460 282 D N -1.250 119.113 120.400 -0.062 0.000 2.216 282 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 282 D C 1.589 177.841 176.300 -0.080 0.000 0.960 282 D CA 1.539 55.500 54.000 -0.066 0.000 0.861 282 D CB 0.416 41.191 40.800 -0.040 0.000 0.985 282 D HN 0.378 nan 8.370 nan 0.000 0.493 283 T N -1.553 112.959 114.554 -0.070 0.000 3.060 283 T HA 0.130 4.480 4.350 -0.000 0.000 0.249 283 T C 1.387 176.027 174.700 -0.099 0.000 1.079 283 T CA -0.141 61.919 62.100 -0.067 0.000 1.013 283 T CB 0.063 68.911 68.868 -0.033 0.000 0.975 283 T HN 0.147 nan 8.240 nan 0.000 0.518 284 L N 1.693 122.820 121.223 -0.159 0.000 3.678 284 L HA -0.222 4.118 4.340 -0.000 0.000 0.425 284 L C -0.274 176.594 176.870 -0.004 0.000 1.240 284 L CA 0.599 55.282 54.840 -0.262 0.000 0.876 284 L CB -2.210 39.558 42.059 -0.485 0.000 1.766 284 L HN 0.357 nan 8.230 nan 0.000 0.917 285 D N -1.877 118.555 120.400 0.054 0.000 2.983 285 D HA -0.189 4.451 4.640 -0.000 0.000 0.225 285 D C 0.108 176.433 176.300 0.041 0.000 1.174 285 D CA 0.980 55.025 54.000 0.076 0.000 0.831 285 D CB -0.495 40.386 40.800 0.137 0.000 1.104 285 D HN 0.189 nan 8.370 nan 0.000 0.421 286 L N 0.450 121.677 121.223 0.008 0.000 2.349 286 L HA 0.348 4.688 4.340 -0.000 0.000 0.275 286 L C 2.047 178.915 176.870 -0.004 0.000 1.115 286 L CA 0.850 55.688 54.840 -0.004 0.000 0.820 286 L CB 1.252 43.295 42.059 -0.026 0.000 1.135 286 L HN 0.149 nan 8.230 nan 0.000 0.445 287 T N -0.800 113.753 114.554 -0.001 0.000 2.989 287 T HA 0.221 4.571 4.350 -0.000 0.000 0.250 287 T C 1.007 175.705 174.700 -0.004 0.000 0.981 287 T CA -0.384 61.715 62.100 -0.001 0.000 0.980 287 T CB 0.045 68.914 68.868 0.003 0.000 1.133 287 T HN 0.250 nan 8.240 nan 0.000 0.489 288 R N 2.591 123.089 120.500 -0.004 0.000 2.491 288 R HA 0.132 4.472 4.340 -0.000 0.000 0.283 288 R C 2.054 178.350 176.300 -0.007 0.000 1.072 288 R CA 0.024 56.122 56.100 -0.004 0.000 1.048 288 R CB 0.639 30.936 30.300 -0.004 0.000 0.983 288 R HN 0.416 nan 8.270 nan 0.000 0.450 289 E N 4.527 124.724 120.200 -0.005 0.000 2.058 289 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 289 E C 0.610 177.206 176.600 -0.007 0.000 0.997 289 E CA 2.180 58.576 56.400 -0.006 0.000 0.801 289 E CB -0.146 29.551 29.700 -0.004 0.000 0.746 289 E HN 0.837 nan 8.360 nan 0.000 0.450 290 E N 0.675 120.873 120.200 -0.004 0.000 2.338 290 E HA -0.094 4.255 4.350 -0.000 0.000 0.197 290 E C 1.886 178.482 176.600 -0.007 0.000 1.007 290 E CA 1.051 57.450 56.400 -0.002 0.000 0.849 290 E CB -0.073 29.630 29.700 0.004 0.000 0.774 290 E HN 0.464 nan 8.360 nan 0.000 0.506 291 E N 0.292 120.485 120.200 -0.011 0.000 2.075 291 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 291 E C 1.773 178.357 176.600 -0.026 0.000 0.969 291 E CA 0.073 56.462 56.400 -0.019 0.000 0.815 291 E CB 0.095 29.784 29.700 -0.018 0.000 0.776 291 E HN 0.110 nan 8.360 nan 0.000 0.457 292 L N 1.341 122.550 121.223 -0.023 0.000 2.042 292 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 292 L C 2.616 179.470 176.870 -0.027 0.000 1.076 292 L CA 2.131 56.955 54.840 -0.027 0.000 0.749 292 L CB -1.398 40.648 42.059 -0.022 0.000 0.893 292 L HN 0.175 nan 8.230 nan 0.000 0.432 293 S N -1.503 114.185 115.700 -0.021 0.000 2.428 293 S HA -0.121 4.349 4.470 -0.000 0.000 0.230 293 S C 2.108 176.695 174.600 -0.023 0.000 1.014 293 S CA 0.550 58.739 58.200 -0.019 0.000 0.957 293 S CB -0.506 62.686 63.200 -0.013 0.000 0.784 293 S HN 0.394 nan 8.310 nan 0.000 0.499 294 L N 0.206 121.414 121.223 -0.024 0.000 2.027 294 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 294 L C 2.585 179.430 176.870 -0.043 0.000 1.074 294 L CA 1.398 56.220 54.840 -0.030 0.000 0.745 294 L CB -0.436 41.608 42.059 -0.026 0.000 0.898 294 L HN 0.390 nan 8.230 nan 0.000 0.433 295 L N -0.364 120.830 121.223 -0.049 0.000 2.012 295 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 295 L C 2.542 179.382 176.870 -0.051 0.000 1.073 295 L CA 1.848 56.650 54.840 -0.063 0.000 0.748 295 L CB -0.889 41.127 42.059 -0.072 0.000 0.891 295 L HN 0.316 nan 8.230 nan 0.000 0.431 296 Q N -0.170 119.606 119.800 -0.039 0.000 2.084 296 Q HA -0.280 4.060 4.340 -0.000 0.000 0.202 296 Q C 2.220 178.206 176.000 -0.023 0.000 0.978 296 Q CA 2.188 57.974 55.803 -0.028 0.000 0.844 296 Q CB -0.112 28.612 28.738 -0.024 0.000 0.898 296 Q HN 0.764 nan 8.270 nan 0.000 0.426 297 E N -0.098 120.085 120.200 -0.027 0.000 2.051 297 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 297 E C 2.205 178.784 176.600 -0.036 0.000 0.991 297 E CA 1.160 57.544 56.400 -0.027 0.000 0.799 297 E CB -0.135 29.548 29.700 -0.030 0.000 0.748 297 E HN 0.375 nan 8.360 nan 0.000 0.449 298 I N 0.549 121.087 120.570 -0.053 0.000 2.163 298 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 298 I C 2.682 178.764 176.117 -0.059 0.000 1.085 298 I CA 1.208 62.461 61.300 -0.078 0.000 1.347 298 I CB -0.192 37.750 38.000 -0.097 0.000 1.044 298 I HN 0.081 nan 8.210 nan 0.000 0.408 299 R N -0.078 120.405 120.500 -0.028 0.000 2.120 299 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 299 R C 2.201 178.544 176.300 0.072 0.000 1.123 299 R CA 1.992 58.101 56.100 0.015 0.000 0.975 299 R CB -0.396 29.907 30.300 0.005 0.000 0.866 299 R HN 0.537 nan 8.270 nan 0.000 0.446 300 T N -3.963 110.626 114.554 0.058 0.000 3.037 300 T HA 0.163 4.513 4.350 -0.000 0.000 0.251 300 T C 1.699 176.488 174.700 0.148 0.000 1.079 300 T CA 0.345 62.512 62.100 0.112 0.000 1.067 300 T CB 0.533 69.426 68.868 0.042 0.000 0.948 300 T HN -0.056 nan 8.240 nan 0.000 0.496 301 S N 0.607 116.334 115.700 0.046 0.000 2.499 301 S HA 0.369 4.839 4.470 -0.000 0.000 0.225 301 S C 1.757 176.293 174.600 -0.108 0.000 1.050 301 S CA -0.269 57.931 58.200 -0.000 0.000 0.928 301 S CB -0.321 62.856 63.200 -0.040 0.000 0.803 301 S HN 0.295 nan 8.310 nan 0.000 0.506 302 L N 0.336 121.435 121.223 -0.207 0.000 2.034 302 L HA -0.206 4.134 4.340 -0.000 0.000 0.217 302 L C 0.737 177.168 176.870 -0.731 0.000 1.077 302 L CA 1.831 56.369 54.840 -0.504 0.000 0.769 302 L CB -0.183 41.512 42.059 -0.607 0.000 0.890 302 L HN 0.447 nan 8.230 nan 0.000 0.435 303 Y N -2.708 117.410 120.300 -0.304 0.000 2.716 303 Y HA 0.211 4.761 4.550 -0.000 0.000 0.260 303 Y C -0.318 175.250 175.900 -0.554 0.000 1.141 303 Y CA -0.555 57.307 58.100 -0.397 0.000 1.168 303 Y CB 0.163 38.395 38.460 -0.380 0.000 1.189 303 Y HN 0.181 nan 8.280 nan 0.000 0.549 304 H N 0.031 119.137 119.070 0.060 0.000 2.448 304 H HA 0.321 4.877 4.556 -0.000 0.000 0.237 304 H C -2.333 172.996 175.328 0.002 0.000 1.391 304 H CA -1.841 54.229 56.048 0.038 0.000 1.477 304 H CB 0.564 30.347 29.762 0.035 0.000 1.520 304 H HN 0.131 nan 8.280 nan 0.000 0.502 305 P HA 0.000 nan 4.420 nan 0.000 0.216 305 P CA 0.000 63.112 63.100 0.020 0.000 0.800 305 P CB 0.000 31.696 31.700 -0.007 0.000 0.726