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 3me9_1_A DATA FIRST_RESID 114 DATA SEQUENCE GRRGVLXTLL QQSAXTLPLW IGKPGDKPPP LCGAIPASGD YVARPGDKVA DATA SEQUENCE ARVKAVDGDE QWILAEVVSY SHATNKYEVD DIDEEGKERH TLSRRRVIPL DATA SEQUENCE PQWKANPETD PEALFQKEQL VLALYPQTTC FYRALIHAPP QRPQDDYSVL DATA SEQUENCE FEDTSYADGY SPPLNVAQRY VVAC 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 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 114 G C 0.000 174.904 174.900 0.007 0.000 0.946 114 G CA 0.000 45.104 45.100 0.006 0.000 0.502 115 R N -0.115 120.390 120.500 0.007 0.000 2.091 115 R HA -0.036 4.306 4.340 0.004 0.000 0.238 115 R C 2.526 178.831 176.300 0.007 0.000 1.136 115 R CA 1.748 57.853 56.100 0.008 0.000 0.959 115 R CB -0.218 30.087 30.300 0.008 0.000 0.856 115 R HN 0.372 nan 8.270 nan 0.000 0.437 116 R N -0.203 120.301 120.500 0.005 0.000 2.073 116 R HA -0.073 4.269 4.340 0.004 0.000 0.234 116 R C 2.333 178.635 176.300 0.003 0.000 1.134 116 R CA 1.582 57.684 56.100 0.003 0.000 0.952 116 R CB -1.026 29.275 30.300 0.002 0.000 0.850 116 R HN 0.474 nan 8.270 nan 0.000 0.433 117 G N 0.619 109.423 108.800 0.005 0.000 2.402 117 G HA2 -0.175 3.787 3.960 0.004 0.000 0.216 117 G HA3 -0.175 3.787 3.960 0.004 0.000 0.216 117 G C 1.624 176.530 174.900 0.011 0.000 1.162 117 G CA 0.625 45.730 45.100 0.007 0.000 0.777 117 G HN 0.133 nan 8.290 nan 0.000 0.539 118 V N 1.228 121.149 119.914 0.011 0.000 2.252 118 V HA -0.085 4.037 4.120 0.004 0.000 0.249 118 V C 2.068 178.172 176.094 0.016 0.000 1.056 118 V CA 0.919 63.228 62.300 0.015 0.000 1.022 118 V CB -0.559 31.273 31.823 0.015 0.000 0.641 118 V HN 0.245 nan 8.190 nan 0.000 0.445 122 L N 2.029 123.279 121.223 0.045 0.000 2.043 122 L HA 0.231 4.573 4.340 0.004 0.000 0.212 122 L C 2.552 179.480 176.870 0.097 0.000 1.075 122 L CA 2.356 57.233 54.840 0.062 0.000 0.752 122 L CB -2.021 40.071 42.059 0.053 0.000 0.891 122 L HN 0.446 nan 8.230 nan 0.000 0.432 123 L N -0.996 120.278 121.223 0.085 0.000 2.017 123 L HA -0.241 4.101 4.340 0.004 0.000 0.208 123 L C 3.171 180.179 176.870 0.229 0.000 1.073 123 L CA 1.354 56.283 54.840 0.149 0.000 0.745 123 L CB -0.675 41.391 42.059 0.011 0.000 0.894 123 L HN 0.525 nan 8.230 nan 0.000 0.432 124 Q N -0.247 119.635 119.800 0.136 0.000 2.084 124 Q HA -0.274 4.068 4.340 0.004 0.000 0.202 124 Q C 2.114 178.170 176.000 0.094 0.000 0.978 124 Q CA 1.665 57.537 55.803 0.114 0.000 0.844 124 Q CB -0.347 28.434 28.738 0.071 0.000 0.898 124 Q HN 0.454 nan 8.270 nan 0.000 0.426 125 Q N 0.355 120.204 119.800 0.082 0.000 2.045 125 Q HA -0.151 4.192 4.340 0.004 0.000 0.206 125 Q C 2.138 178.176 176.000 0.063 0.000 0.991 125 Q CA 2.274 58.114 55.803 0.062 0.000 0.851 125 Q CB -0.484 28.287 28.738 0.056 0.000 0.911 125 Q HN 0.255 nan 8.270 nan 0.000 0.418 126 S N -0.814 114.945 115.700 0.098 0.000 2.406 126 S HA 0.155 4.627 4.470 0.004 0.000 0.228 126 S C 0.858 175.450 174.600 -0.014 0.000 1.020 126 S CA 0.378 58.620 58.200 0.070 0.000 0.965 126 S CB -0.524 62.767 63.200 0.152 0.000 0.798 126 S HN 0.570 nan 8.310 nan 0.000 0.488 130 L N 4.419 125.626 121.223 -0.026 0.000 2.562 130 L HA 0.458 4.801 4.340 0.004 0.000 0.271 130 L C -2.491 174.380 176.870 0.001 0.000 1.167 130 L CA -1.275 53.542 54.840 -0.037 0.000 0.917 130 L CB 0.033 42.067 42.059 -0.041 0.000 1.187 130 L HN -0.032 nan 8.230 nan 0.000 0.482 131 P HA 0.107 nan 4.420 nan 0.000 0.271 131 P C -0.963 176.467 177.300 0.217 0.000 1.218 131 P CA -0.467 62.672 63.100 0.065 0.000 0.780 131 P CB 0.632 32.340 31.700 0.012 0.000 0.901 132 L N 4.005 125.353 121.223 0.208 0.000 2.331 132 L HA 0.273 4.616 4.340 0.004 0.000 0.278 132 L C -0.448 176.625 176.870 0.339 0.000 1.106 132 L CA -0.387 54.593 54.840 0.233 0.000 0.824 132 L CB -0.121 42.003 42.059 0.108 0.000 1.142 132 L HN 0.435 nan 8.230 nan 0.000 0.443 133 W N 7.751 129.141 121.300 0.149 0.000 2.368 133 W HA 0.234 4.896 4.660 0.003 0.000 0.316 133 W C -1.229 175.249 176.519 -0.067 0.000 1.375 133 W CA -0.654 56.642 57.345 -0.082 0.000 1.261 133 W CB 0.748 30.007 29.460 -0.335 0.000 1.298 133 W HN 0.306 nan 8.180 nan 0.000 0.539 134 I N 7.822 127.914 120.570 -0.796 0.000 2.502 134 I HA 0.209 4.381 4.170 0.004 0.000 0.276 134 I C 0.871 176.395 176.117 -0.988 0.000 1.057 134 I CA -0.320 60.589 61.300 -0.652 0.000 1.163 134 I CB 0.128 37.924 38.000 -0.339 0.000 1.288 134 I HN 0.457 nan 8.210 nan 0.000 0.479 135 G N 5.731 113.963 108.800 -0.947 0.000 2.557 135 G HA2 0.579 4.541 3.960 0.004 0.000 0.292 135 G HA3 0.579 4.541 3.960 0.004 0.000 0.292 135 G C -0.210 174.541 174.900 -0.248 0.000 1.237 135 G CA -0.453 44.317 45.100 -0.550 0.000 0.978 135 G HN 0.597 nan 8.290 nan 0.000 0.498 136 K N -0.866 119.456 120.400 -0.131 0.000 2.313 136 K HA 0.631 4.953 4.320 0.004 0.000 0.235 136 K C -2.922 173.661 176.600 -0.029 0.000 1.035 136 K CA -1.783 54.457 56.287 -0.078 0.000 0.868 136 K CB 1.610 34.067 32.500 -0.072 0.000 1.232 136 K HN 0.120 nan 8.250 nan 0.000 0.459 137 P HA 0.022 nan 4.420 nan 0.000 0.265 137 P C 0.436 177.736 177.300 -0.001 0.000 1.193 137 P CA 1.281 64.375 63.100 -0.010 0.000 0.765 137 P CB 0.556 32.248 31.700 -0.014 0.000 0.823 138 G N 1.892 110.695 108.800 0.006 0.000 2.241 138 G HA2 -0.190 3.773 3.960 0.004 0.000 0.244 138 G HA3 -0.190 3.773 3.960 0.004 0.000 0.244 138 G C -0.043 174.870 174.900 0.022 0.000 0.998 138 G CA -0.253 44.852 45.100 0.008 0.000 0.621 138 G HN 0.525 nan 8.290 nan 0.000 0.519 139 D N 1.552 121.982 120.400 0.048 0.000 2.302 139 D HA 0.512 5.155 4.640 0.004 0.000 0.248 139 D C 0.748 177.108 176.300 0.099 0.000 1.094 139 D CA 0.206 54.266 54.000 0.100 0.000 0.897 139 D CB 1.153 42.067 40.800 0.190 0.000 1.200 139 D HN 0.751 nan 8.370 nan 0.000 0.429 140 K N 0.689 121.109 120.400 0.034 0.000 2.156 140 K HA 0.616 4.939 4.320 0.004 0.000 0.250 140 K C -2.746 173.682 176.600 -0.286 0.000 0.955 140 K CA -1.776 54.465 56.287 -0.076 0.000 0.855 140 K CB 1.390 33.822 32.500 -0.114 0.000 1.101 140 K HN 0.052 nan 8.250 nan 0.000 0.434 141 P HA 0.116 nan 4.420 nan 0.000 0.268 141 P C -2.430 174.310 177.300 -0.934 0.000 1.205 141 P CA -0.933 61.510 63.100 -1.095 0.000 0.771 141 P CB 0.115 31.390 31.700 -0.709 0.000 0.858 142 P HA 0.327 nan 4.420 nan 0.000 0.278 142 P C -2.679 174.340 177.300 -0.469 0.000 1.266 142 P CA -2.302 60.333 63.100 -0.776 0.000 0.807 142 P CB -0.822 30.305 31.700 -0.955 0.000 1.094 143 P HA 0.042 nan 4.420 nan 0.000 0.264 143 P C 0.456 177.695 177.300 -0.103 0.000 1.183 143 P CA 0.653 63.636 63.100 -0.194 0.000 0.763 143 P CB -0.103 31.491 31.700 -0.177 0.000 0.807 144 L N -1.081 120.081 121.223 -0.101 0.000 4.560 144 L HA -0.221 4.121 4.340 0.004 0.000 0.415 144 L C 0.311 177.285 176.870 0.173 0.000 1.123 144 L CA -0.079 54.763 54.840 0.003 0.000 0.991 144 L CB -2.294 39.750 42.059 -0.025 0.000 2.127 144 L HN 0.473 nan 8.230 nan 0.000 0.765 145 C N 1.647 120.967 119.300 0.034 0.000 2.281 145 C HA 0.589 5.051 4.460 0.004 0.000 0.336 145 C C 1.901 176.857 174.990 -0.057 0.000 1.217 145 C CA 0.555 59.582 59.018 0.015 0.000 1.730 145 C CB -0.617 26.878 27.740 -0.409 0.000 2.338 145 C HN 0.909 nan 8.230 nan 0.000 0.521 146 G N 5.204 114.023 108.800 0.031 0.000 2.629 146 G HA2 -0.233 3.729 3.960 0.004 0.000 0.313 146 G HA3 -0.233 3.729 3.960 0.004 0.000 0.313 146 G C 1.135 175.952 174.900 -0.139 0.000 1.217 146 G CA 0.577 45.670 45.100 -0.012 0.000 0.994 146 G HN 1.933 nan 8.290 nan 0.000 0.549 147 A N -0.273 122.313 122.820 -0.390 0.000 2.208 147 A HA 0.492 4.814 4.320 0.004 0.000 0.209 147 A C 1.228 178.544 177.584 -0.446 0.000 1.161 147 A CA 0.847 52.396 52.037 -0.814 0.000 0.782 147 A CB -0.142 17.959 19.000 -1.499 0.000 0.816 147 A HN 0.672 nan 8.150 nan 0.000 0.477 148 I N 2.079 122.476 120.570 -0.289 0.000 2.587 148 I HA 0.138 4.310 4.170 0.004 0.000 0.284 148 I C -2.252 173.763 176.117 -0.171 0.000 1.134 148 I CA -2.505 58.660 61.300 -0.225 0.000 1.410 148 I CB -0.200 37.655 38.000 -0.241 0.000 1.392 148 I HN 0.051 nan 8.210 nan 0.000 0.545 149 P HA 0.151 nan 4.420 nan 0.000 0.272 149 P C -0.318 176.900 177.300 -0.137 0.000 1.240 149 P CA -0.479 62.560 63.100 -0.102 0.000 0.791 149 P CB 0.577 32.238 31.700 -0.064 0.000 0.978 150 A N 1.928 124.654 122.820 -0.156 0.000 2.507 150 A HA 0.307 4.629 4.320 0.004 0.000 0.235 150 A C 0.775 178.283 177.584 -0.125 0.000 1.070 150 A CA 0.081 51.968 52.037 -0.251 0.000 0.768 150 A CB -0.805 18.025 19.000 -0.284 0.000 1.011 150 A HN 0.636 nan 8.150 nan 0.000 0.502 151 S N 1.045 116.677 115.700 -0.112 0.000 2.576 151 S HA 0.308 4.780 4.470 0.004 0.000 0.272 151 S C 1.324 175.957 174.600 0.056 0.000 1.352 151 S CA -0.131 58.065 58.200 -0.008 0.000 1.021 151 S CB 0.797 64.014 63.200 0.030 0.000 0.887 151 S HN 1.439 nan 8.310 nan 0.000 0.542 152 G N 0.622 109.450 108.800 0.045 0.000 2.509 152 G HA2 -0.107 3.855 3.960 0.004 0.000 0.218 152 G HA3 -0.107 3.855 3.960 0.004 0.000 0.218 152 G C 0.670 175.616 174.900 0.075 0.000 1.124 152 G CA 0.711 45.843 45.100 0.054 0.000 0.776 152 G HN 0.928 nan 8.290 nan 0.000 0.547 153 D N -1.395 119.059 120.400 0.089 0.000 2.424 153 D HA 0.078 4.720 4.640 0.004 0.000 0.220 153 D C 0.054 176.404 176.300 0.083 0.000 1.150 153 D CA -1.055 52.990 54.000 0.075 0.000 0.831 153 D CB -0.549 40.286 40.800 0.059 0.000 0.981 153 D HN 0.249 nan 8.370 nan 0.000 0.500 154 Y N 1.107 121.401 120.300 -0.010 0.000 2.346 154 Y HA 0.372 4.924 4.550 0.003 0.000 0.330 154 Y C -0.626 175.238 175.900 -0.060 0.000 1.178 154 Y CA -0.458 57.632 58.100 -0.018 0.000 1.331 154 Y CB 1.056 39.517 38.460 0.003 0.000 1.253 154 Y HN -0.185 nan 8.280 nan 0.000 0.529 155 V N 6.496 125.921 119.914 -0.814 0.000 2.444 155 V HA 0.619 4.741 4.120 0.004 0.000 0.294 155 V C -0.020 175.504 176.094 -0.949 0.000 1.022 155 V CA -0.935 60.886 62.300 -0.798 0.000 0.850 155 V CB 0.891 32.221 31.823 -0.823 0.000 0.992 155 V HN 1.048 nan 8.190 nan 0.000 0.426 156 A N 5.020 127.579 122.820 -0.435 0.000 2.425 156 A HA 0.607 4.929 4.320 0.004 0.000 0.242 156 A C 0.511 178.089 177.584 -0.010 0.000 1.077 156 A CA -0.213 51.733 52.037 -0.152 0.000 0.781 156 A CB 0.367 19.416 19.000 0.082 0.000 1.020 156 A HN 0.697 nan 8.150 nan 0.000 0.494 157 R N 1.128 121.641 120.500 0.022 0.000 2.536 157 R HA 0.496 4.838 4.340 0.004 0.000 0.279 157 R C -2.794 173.552 176.300 0.078 0.000 1.001 157 R CA -1.557 54.569 56.100 0.044 0.000 1.027 157 R CB 0.282 30.605 30.300 0.039 0.000 1.096 157 R HN 0.729 nan 8.270 nan 0.000 0.502 158 P HA 0.074 nan 4.420 nan 0.000 0.262 158 P C 0.829 178.165 177.300 0.059 0.000 1.182 158 P CA 1.570 64.717 63.100 0.078 0.000 0.761 158 P CB 0.411 32.152 31.700 0.069 0.000 0.795 159 G N 2.038 110.873 108.800 0.058 0.000 2.234 159 G HA2 -0.191 3.771 3.960 0.004 0.000 0.235 159 G HA3 -0.191 3.771 3.960 0.004 0.000 0.235 159 G C -0.039 174.889 174.900 0.046 0.000 0.997 159 G CA -0.322 44.806 45.100 0.047 0.000 0.623 159 G HN 0.500 nan 8.290 nan 0.000 0.514 160 D N 1.853 122.283 120.400 0.050 0.000 2.414 160 D HA 0.445 5.087 4.640 0.004 0.000 0.242 160 D C 0.723 177.054 176.300 0.051 0.000 1.129 160 D CA 0.209 54.238 54.000 0.048 0.000 0.885 160 D CB 0.753 41.593 40.800 0.066 0.000 1.198 160 D HN 0.102 nan 8.370 nan 0.000 0.437 161 K N 0.979 121.413 120.400 0.057 0.000 2.218 161 K HA 0.440 4.762 4.320 0.004 0.000 0.276 161 K C -0.021 176.620 176.600 0.067 0.000 1.022 161 K CA -0.605 55.733 56.287 0.086 0.000 0.946 161 K CB 1.242 33.820 32.500 0.130 0.000 1.000 161 K HN 0.331 nan 8.250 nan 0.000 0.468 162 V N -2.284 117.670 119.914 0.066 0.000 3.114 162 V HA 0.806 4.928 4.120 0.004 0.000 0.308 162 V C -0.716 175.382 176.094 0.007 0.000 1.168 162 V CA -1.412 60.890 62.300 0.002 0.000 1.015 162 V CB 1.891 33.674 31.823 -0.067 0.000 1.050 162 V HN 0.707 nan 8.190 nan 0.000 0.433 163 A N 1.690 124.414 122.820 -0.161 0.000 2.289 163 A HA 0.930 5.252 4.320 0.004 0.000 0.298 163 A C 0.242 177.928 177.584 0.170 0.000 1.208 163 A CA 0.056 51.959 52.037 -0.223 0.000 0.845 163 A CB 0.443 18.885 19.000 -0.931 0.000 1.125 163 A HN 2.329 nan 8.150 nan 0.000 0.517 164 A N 3.126 126.086 122.820 0.234 0.000 2.335 164 A HA 0.640 4.962 4.320 0.004 0.000 0.304 164 A C 0.063 177.550 177.584 -0.163 0.000 1.118 164 A CA -0.671 51.410 52.037 0.073 0.000 0.757 164 A CB 0.617 19.610 19.000 -0.012 0.000 1.188 164 A HN 0.867 nan 8.150 nan 0.000 0.460 165 R N 2.152 122.284 120.500 -0.613 0.000 2.248 165 R HA 0.437 4.779 4.340 0.004 0.000 0.337 165 R C -0.567 175.392 176.300 -0.568 0.000 1.085 165 R CA 0.014 55.497 56.100 -1.028 0.000 0.934 165 R CB 0.136 29.480 30.300 -1.592 0.000 1.034 165 R HN 0.721 nan 8.270 nan 0.000 0.465 166 V N 0.843 120.474 119.914 -0.472 0.000 2.680 166 V HA 0.533 4.655 4.120 0.004 0.000 0.309 166 V C -0.700 175.223 176.094 -0.286 0.000 1.052 166 V CA -1.096 60.958 62.300 -0.411 0.000 0.908 166 V CB 1.926 33.382 31.823 -0.612 0.000 1.001 166 V HN 0.608 nan 8.190 nan 0.000 0.431 167 K N 2.927 123.204 120.400 -0.205 0.000 2.240 167 K HA 0.775 5.097 4.320 0.004 0.000 0.271 167 K C 0.279 176.838 176.600 -0.068 0.000 1.018 167 K CA -0.219 55.994 56.287 -0.124 0.000 0.874 167 K CB 1.587 34.029 32.500 -0.097 0.000 1.098 167 K HN 1.154 nan 8.250 nan 0.000 0.458 168 A N 2.807 125.598 122.820 -0.048 0.000 2.346 168 A HA 0.036 4.358 4.320 0.004 0.000 0.255 168 A C 1.237 178.818 177.584 -0.004 0.000 1.113 168 A CA -0.281 51.751 52.037 -0.009 0.000 0.798 168 A CB 0.605 19.601 19.000 -0.008 0.000 1.073 168 A HN 0.670 nan 8.150 nan 0.000 0.502 169 V N 0.307 120.225 119.914 0.007 0.000 2.490 169 V HA -0.145 3.977 4.120 0.004 0.000 0.250 169 V C 1.762 177.854 176.094 -0.004 0.000 1.061 169 V CA 2.827 65.129 62.300 0.003 0.000 1.064 169 V CB -0.766 31.061 31.823 0.006 0.000 0.670 169 V HN 1.025 nan 8.190 nan 0.000 0.461 170 D N -1.193 119.205 120.400 -0.005 0.000 2.328 170 D HA 0.193 4.835 4.640 0.004 0.000 0.226 170 D C 1.424 177.716 176.300 -0.012 0.000 1.066 170 D CA 0.934 54.929 54.000 -0.008 0.000 0.861 170 D CB 0.206 41.002 40.800 -0.006 0.000 0.912 170 D HN 0.629 nan 8.370 nan 0.000 0.521 171 G N -0.747 108.043 108.800 -0.018 0.000 2.213 171 G HA2 -0.234 3.728 3.960 0.004 0.000 0.236 171 G HA3 -0.234 3.728 3.960 0.004 0.000 0.236 171 G C 0.345 175.225 174.900 -0.033 0.000 0.991 171 G CA 0.261 45.346 45.100 -0.025 0.000 0.629 171 G HN 0.826 nan 8.290 nan 0.000 0.517 172 D N 1.669 122.052 120.400 -0.028 0.000 2.434 172 D HA 0.480 5.122 4.640 0.004 0.000 0.252 172 D C 0.313 176.579 176.300 -0.056 0.000 1.185 172 D CA 0.683 54.666 54.000 -0.030 0.000 0.886 172 D CB 0.222 41.013 40.800 -0.015 0.000 1.148 172 D HN 0.459 nan 8.370 nan 0.000 0.483 173 E N 1.865 122.022 120.200 -0.071 0.000 2.197 173 E HA 0.375 4.727 4.350 0.004 0.000 0.281 173 E C -0.303 176.219 176.600 -0.129 0.000 0.995 173 E CA -0.359 55.961 56.400 -0.134 0.000 0.808 173 E CB 1.585 31.190 29.700 -0.158 0.000 1.093 173 E HN 0.546 nan 8.360 nan 0.000 0.394 174 Q N 1.743 121.428 119.800 -0.191 0.000 2.389 174 Q HA 0.248 4.590 4.340 0.004 0.000 0.277 174 Q C -1.068 174.782 176.000 -0.251 0.000 1.082 174 Q CA -0.619 55.089 55.803 -0.159 0.000 0.810 174 Q CB 1.651 30.342 28.738 -0.078 0.000 1.374 174 Q HN 0.471 nan 8.270 nan 0.000 0.422 175 W N 3.926 125.147 121.300 -0.132 0.000 2.437 175 W HA 0.379 5.041 4.660 0.003 0.000 0.312 175 W C 0.692 177.244 176.519 0.054 0.000 1.242 175 W CA -0.343 56.963 57.345 -0.065 0.000 1.340 175 W CB 0.194 29.615 29.460 -0.064 0.000 1.327 175 W HN 0.411 nan 8.180 nan 0.000 0.476 176 I N 1.906 122.624 120.570 0.247 0.000 2.607 176 I HA 0.553 4.725 4.170 0.004 0.000 0.305 176 I C -0.541 175.791 176.117 0.358 0.000 0.995 176 I CA -1.462 59.972 61.300 0.224 0.000 1.148 176 I CB 1.276 39.325 38.000 0.080 0.000 1.323 176 I HN 0.120 nan 8.210 nan 0.000 0.461 177 L N 5.226 126.651 121.223 0.338 0.000 2.360 177 L HA 0.697 5.040 4.340 0.004 0.000 0.276 177 L C -0.040 176.953 176.870 0.205 0.000 1.121 177 L CA 0.600 55.652 54.840 0.353 0.000 0.845 177 L CB 0.179 42.360 42.059 0.203 0.000 1.143 177 L HN 0.929 nan 8.230 nan 0.000 0.452 178 A N 4.648 127.580 122.820 0.186 0.000 2.569 178 A HA 0.733 5.055 4.320 0.004 0.000 0.290 178 A C -1.247 176.402 177.584 0.109 0.000 1.136 178 A CA -0.670 51.446 52.037 0.133 0.000 0.710 178 A CB 1.213 20.284 19.000 0.120 0.000 1.303 178 A HN 0.683 nan 8.150 nan 0.000 0.413 179 E N 0.423 120.677 120.200 0.089 0.000 2.222 179 E HA 0.555 4.907 4.350 0.004 0.000 0.267 179 E C -1.330 175.308 176.600 0.063 0.000 0.884 179 E CA -0.639 55.805 56.400 0.072 0.000 0.764 179 E CB 1.879 31.622 29.700 0.072 0.000 1.169 179 E HN 0.462 nan 8.360 nan 0.000 0.413 180 V N 4.661 124.607 119.914 0.053 0.000 2.585 180 V HA -0.019 4.103 4.120 0.004 0.000 0.296 180 V C 1.000 177.153 176.094 0.099 0.000 1.035 180 V CA 0.168 62.517 62.300 0.082 0.000 1.084 180 V CB 1.189 33.071 31.823 0.099 0.000 0.953 180 V HN 0.706 nan 8.190 nan 0.000 0.483 181 V N 3.247 123.231 119.914 0.116 0.000 2.690 181 V HA 0.158 4.280 4.120 0.004 0.000 0.240 181 V C 0.746 176.904 176.094 0.107 0.000 1.078 181 V CA 1.334 63.690 62.300 0.094 0.000 1.102 181 V CB 0.809 32.676 31.823 0.073 0.000 0.800 181 V HN 0.985 nan 8.190 nan 0.000 0.479 182 S N -1.473 114.316 115.700 0.147 0.000 2.615 182 S HA 0.642 5.114 4.470 0.004 0.000 0.269 182 S C -1.653 173.063 174.600 0.194 0.000 1.161 182 S CA -0.579 57.703 58.200 0.138 0.000 0.817 182 S CB 2.212 65.455 63.200 0.071 0.000 1.131 182 S HN 0.210 nan 8.310 nan 0.000 0.467 183 Y N 0.818 121.087 120.300 -0.052 0.000 2.421 183 Y HA 0.686 5.238 4.550 0.003 0.000 0.339 183 Y C -0.624 175.157 175.900 -0.199 0.000 0.996 183 Y CA -0.380 57.569 58.100 -0.251 0.000 1.046 183 Y CB 2.221 40.390 38.460 -0.485 0.000 1.226 183 Y HN 0.933 nan 8.280 nan 0.000 0.445 184 S N 5.008 120.255 115.700 -0.755 0.000 2.422 184 S HA 0.265 4.737 4.470 0.004 0.000 0.308 184 S C 0.410 174.576 174.600 -0.724 0.000 1.097 184 S CA -0.466 57.435 58.200 -0.499 0.000 1.099 184 S CB 0.198 63.201 63.200 -0.327 0.000 0.976 184 S HN 0.927 nan 8.310 nan 0.000 0.471 185 H N 3.769 122.675 119.070 -0.274 0.000 2.529 185 H HA 0.029 4.587 4.556 0.004 0.000 0.277 185 H C 2.144 177.400 175.328 -0.119 0.000 0.999 185 H CA 1.043 57.016 56.048 -0.126 0.000 1.256 185 H CB 0.156 29.933 29.762 0.025 0.000 1.402 185 H HN 0.753 nan 8.280 nan 0.000 0.566 186 A N 0.926 123.724 122.820 -0.038 0.000 1.902 186 A HA -0.151 4.171 4.320 0.004 0.000 0.217 186 A C 2.451 179.984 177.584 -0.084 0.000 1.181 186 A CA 2.283 54.293 52.037 -0.046 0.000 0.623 186 A CB -0.521 18.450 19.000 -0.048 0.000 0.818 186 A HN 0.499 nan 8.150 nan 0.000 0.443 187 T N -5.355 109.102 114.554 -0.163 0.000 3.003 187 T HA 0.156 4.508 4.350 0.004 0.000 0.261 187 T C 0.384 174.960 174.700 -0.205 0.000 1.003 187 T CA 0.337 62.345 62.100 -0.153 0.000 0.917 187 T CB -0.102 68.681 68.868 -0.143 0.000 1.084 187 T HN 0.385 nan 8.240 nan 0.000 0.522 188 N N 1.977 120.464 118.700 -0.355 0.000 2.740 188 N HA -0.109 4.633 4.740 0.004 0.000 0.248 188 N C -1.097 174.178 175.510 -0.392 0.000 1.062 188 N CA 0.835 53.642 53.050 -0.406 0.000 0.704 188 N CB -0.621 37.821 38.487 -0.075 0.000 0.968 188 N HN 0.512 nan 8.380 nan 0.000 0.547 189 K N 0.545 120.582 120.400 -0.605 0.000 2.371 189 K HA 0.400 4.722 4.320 0.004 0.000 0.251 189 K C -0.059 176.317 176.600 -0.374 0.000 0.934 189 K CA -0.526 55.579 56.287 -0.303 0.000 0.798 189 K CB 1.124 33.532 32.500 -0.153 0.000 1.204 189 K HN 0.008 nan 8.250 nan 0.000 0.427 190 Y N 0.878 121.180 120.300 0.003 0.000 2.316 190 Y HA 0.194 4.746 4.550 0.003 0.000 0.324 190 Y C 0.754 176.672 175.900 0.031 0.000 1.267 190 Y CA -0.072 58.078 58.100 0.084 0.000 1.311 190 Y CB 1.068 39.616 38.460 0.147 0.000 1.267 190 Y HN 0.390 nan 8.280 nan 0.000 0.516 191 E N 1.517 121.853 120.200 0.226 0.000 2.179 191 E HA 0.551 4.903 4.350 0.004 0.000 0.275 191 E C -1.346 175.355 176.600 0.168 0.000 0.945 191 E CA -0.909 55.582 56.400 0.152 0.000 0.792 191 E CB 2.041 31.791 29.700 0.084 0.000 1.125 191 E HN 0.428 nan 8.360 nan 0.000 0.397 192 V N -0.447 119.552 119.914 0.142 0.000 2.876 192 V HA 0.555 4.677 4.120 0.004 0.000 0.312 192 V C -1.163 175.001 176.094 0.117 0.000 1.085 192 V CA -0.995 61.377 62.300 0.120 0.000 0.945 192 V CB 2.274 34.154 31.823 0.096 0.000 1.017 192 V HN 0.449 nan 8.190 nan 0.000 0.428 193 D N 2.343 122.798 120.400 0.092 0.000 2.217 193 D HA 0.373 5.015 4.640 0.004 0.000 0.243 193 D C -0.578 175.786 176.300 0.107 0.000 1.054 193 D CA 0.131 54.172 54.000 0.068 0.000 0.838 193 D CB 1.795 42.620 40.800 0.041 0.000 1.162 193 D HN 0.819 nan 8.370 nan 0.000 0.472 194 D N 1.157 121.630 120.400 0.122 0.000 2.488 194 D HA -0.054 4.589 4.640 0.004 0.000 0.238 194 D C 1.332 177.683 176.300 0.085 0.000 1.138 194 D CA -0.289 53.786 54.000 0.126 0.000 0.873 194 D CB 0.788 41.667 40.800 0.132 0.000 1.183 194 D HN 0.293 nan 8.370 nan 0.000 0.458 195 I N 0.464 121.086 120.570 0.086 0.000 3.001 195 I HA 0.085 4.257 4.170 0.004 0.000 0.268 195 I C 0.517 176.665 176.117 0.052 0.000 1.267 195 I CA 0.111 61.453 61.300 0.070 0.000 1.472 195 I CB -0.643 37.406 38.000 0.080 0.000 1.089 195 I HN 0.092 nan 8.210 nan 0.000 0.468 196 D N 0.999 121.429 120.400 0.050 0.000 2.249 196 D HA 0.130 4.772 4.640 0.004 0.000 0.246 196 D C 1.115 177.434 176.300 0.032 0.000 1.114 196 D CA 0.042 54.063 54.000 0.037 0.000 0.854 196 D CB 1.411 42.233 40.800 0.036 0.000 1.132 196 D HN 0.098 nan 8.370 nan 0.000 0.461 197 E N 2.415 122.629 120.200 0.024 0.000 2.204 197 E HA -0.150 4.202 4.350 0.004 0.000 0.195 197 E C 1.363 177.972 176.600 0.014 0.000 0.990 197 E CA 1.033 57.443 56.400 0.018 0.000 0.821 197 E CB -0.183 29.526 29.700 0.015 0.000 0.750 197 E HN 0.649 nan 8.360 nan 0.000 0.477 198 E N -0.425 119.785 120.200 0.017 0.000 2.418 198 E HA -0.006 4.347 4.350 0.004 0.000 0.197 198 E C 1.208 177.821 176.600 0.020 0.000 1.026 198 E CA 0.452 56.862 56.400 0.016 0.000 0.862 198 E CB 0.111 29.821 29.700 0.017 0.000 0.799 198 E HN 0.317 nan 8.360 nan 0.000 0.518 199 G N 1.346 110.163 108.800 0.029 0.000 2.663 199 G HA2 0.056 4.018 3.960 0.004 0.000 0.320 199 G HA3 0.056 4.018 3.960 0.004 0.000 0.320 199 G C 0.295 175.194 174.900 -0.002 0.000 0.937 199 G CA -0.362 44.761 45.100 0.038 0.000 1.332 199 G HN 0.027 nan 8.290 nan 0.000 0.461 200 K N 0.997 121.386 120.400 -0.019 0.000 2.444 200 K HA 0.048 4.370 4.320 0.004 0.000 0.193 200 K C 0.681 177.230 176.600 -0.085 0.000 1.024 200 K CA 0.138 56.402 56.287 -0.039 0.000 1.077 200 K CB 0.668 33.154 32.500 -0.022 0.000 0.833 200 K HN 0.586 nan 8.250 nan 0.000 0.517 201 E N 2.019 122.127 120.200 -0.153 0.000 2.134 201 E HA 0.097 4.449 4.350 0.004 0.000 0.278 201 E C -0.850 175.448 176.600 -0.503 0.000 0.959 201 E CA -0.720 55.519 56.400 -0.267 0.000 0.783 201 E CB 0.880 30.439 29.700 -0.236 0.000 1.095 201 E HN -0.012 nan 8.360 nan 0.000 0.399 202 R N 4.456 124.769 120.500 -0.311 0.000 2.316 202 R HA 0.097 4.439 4.340 0.004 0.000 0.314 202 R C -0.689 175.451 176.300 -0.267 0.000 1.069 202 R CA -0.280 55.667 56.100 -0.255 0.000 0.959 202 R CB 0.351 30.593 30.300 -0.097 0.000 0.987 202 R HN 0.570 nan 8.270 nan 0.000 0.446 203 H N 2.895 121.974 119.070 0.015 0.000 2.489 203 H HA 0.164 4.722 4.556 0.004 0.000 0.322 203 H C -0.314 175.028 175.328 0.022 0.000 1.091 203 H CA -0.402 55.651 56.048 0.009 0.000 1.291 203 H CB 1.843 31.604 29.762 -0.001 0.000 1.436 203 H HN 0.530 nan 8.280 nan 0.000 0.480 204 T N 5.293 119.924 114.554 0.127 0.000 2.743 204 T HA 0.442 4.794 4.350 0.004 0.000 0.293 204 T C 0.469 175.220 174.700 0.086 0.000 0.945 204 T CA -0.525 61.627 62.100 0.086 0.000 1.030 204 T CB 0.230 69.120 68.868 0.036 0.000 0.912 204 T HN 0.265 nan 8.240 nan 0.000 0.483 205 L N 2.725 124.015 121.223 0.111 0.000 2.431 205 L HA 0.488 4.830 4.340 0.004 0.000 0.266 205 L C 0.672 177.629 176.870 0.146 0.000 0.978 205 L CA -1.125 53.775 54.840 0.100 0.000 0.822 205 L CB 2.300 44.412 42.059 0.089 0.000 1.310 205 L HN 0.688 nan 8.230 nan 0.000 0.409 206 S N 1.432 117.189 115.700 0.094 0.000 2.576 206 S HA 0.202 4.675 4.470 0.004 0.000 0.272 206 S C 1.017 175.744 174.600 0.210 0.000 1.352 206 S CA -0.403 57.865 58.200 0.113 0.000 1.021 206 S CB 0.986 64.224 63.200 0.063 0.000 0.887 206 S HN 0.682 nan 8.310 nan 0.000 0.542 207 R N 1.205 121.847 120.500 0.236 0.000 2.096 207 R HA -0.117 4.225 4.340 0.004 0.000 0.235 207 R C 2.548 178.978 176.300 0.217 0.000 1.127 207 R CA 1.701 57.990 56.100 0.316 0.000 0.968 207 R CB -0.430 30.017 30.300 0.245 0.000 0.861 207 R HN 0.852 nan 8.270 nan 0.000 0.440 208 R N 0.859 121.450 120.500 0.153 0.000 2.237 208 R HA -0.066 4.276 4.340 0.004 0.000 0.219 208 R C 1.176 177.574 176.300 0.163 0.000 1.080 208 R CA 1.137 57.321 56.100 0.141 0.000 0.995 208 R CB -0.122 30.239 30.300 0.102 0.000 0.875 208 R HN 0.126 nan 8.270 nan 0.000 0.462 209 R N 0.914 121.477 120.500 0.105 0.000 2.388 209 R HA 0.233 4.575 4.340 0.004 0.000 0.247 209 R C -0.629 175.728 176.300 0.095 0.000 0.931 209 R CA -0.071 56.029 56.100 0.001 0.000 1.082 209 R CB 1.063 31.293 30.300 -0.116 0.000 1.135 209 R HN -0.024 nan 8.270 nan 0.000 0.525 210 V N 1.810 121.823 119.914 0.164 0.000 2.525 210 V HA 0.389 4.512 4.120 0.004 0.000 0.299 210 V C -0.474 175.666 176.094 0.077 0.000 1.034 210 V CA -0.690 61.646 62.300 0.060 0.000 0.863 210 V CB 2.305 33.974 31.823 -0.257 0.000 0.999 210 V HN 0.091 nan 8.190 nan 0.000 0.423 211 I N 7.289 127.879 120.570 0.032 0.000 2.382 211 I HA 0.394 4.566 4.170 0.004 0.000 0.286 211 I C -2.331 173.738 176.117 -0.081 0.000 1.002 211 I CA -2.059 59.201 61.300 -0.067 0.000 1.135 211 I CB 2.527 40.375 38.000 -0.254 0.000 1.288 211 I HN 0.404 nan 8.210 nan 0.000 0.448 212 P HA 0.126 nan 4.420 nan 0.000 0.268 212 P C -0.418 176.867 177.300 -0.024 0.000 1.204 212 P CA -0.012 63.094 63.100 0.010 0.000 0.768 212 P CB 0.758 32.522 31.700 0.107 0.000 0.842 213 L N 4.936 126.157 121.223 -0.003 0.000 2.464 213 L HA 0.259 4.602 4.340 0.004 0.000 0.264 213 L C -1.622 175.255 176.870 0.011 0.000 1.199 213 L CA -2.026 52.825 54.840 0.018 0.000 0.818 213 L CB -0.300 41.802 42.059 0.073 0.000 1.102 213 L HN 0.236 nan 8.230 nan 0.000 0.473 214 P HA 0.011 nan 4.420 nan 0.000 0.267 214 P C -0.692 176.606 177.300 -0.004 0.000 1.200 214 P CA -0.005 63.115 63.100 0.033 0.000 0.772 214 P CB 0.564 32.307 31.700 0.072 0.000 0.855 215 Q N 0.301 120.090 119.800 -0.019 0.000 2.319 215 Q HA 0.134 4.476 4.340 0.004 0.000 0.209 215 Q C -0.099 175.683 176.000 -0.364 0.000 0.884 215 Q CA 0.496 56.159 55.803 -0.234 0.000 0.938 215 Q CB 0.526 29.023 28.738 -0.401 0.000 1.098 215 Q HN 0.577 nan 8.270 nan 0.000 0.517 216 W N 0.846 122.156 121.300 0.017 0.000 3.033 216 W HA 0.429 5.093 4.660 0.005 0.000 0.336 216 W C -0.387 176.154 176.519 0.035 0.000 1.173 216 W CA -0.901 56.479 57.345 0.059 0.000 1.185 216 W CB 1.281 30.820 29.460 0.132 0.000 1.425 216 W HN -0.266 nan 8.180 nan 0.000 0.536 217 K N 1.470 122.047 120.400 0.296 0.000 2.218 217 K HA 0.504 4.826 4.320 0.004 0.000 0.276 217 K C 0.098 176.816 176.600 0.196 0.000 1.022 217 K CA -0.298 56.097 56.287 0.182 0.000 0.946 217 K CB 1.350 33.921 32.500 0.117 0.000 1.000 217 K HN 0.432 nan 8.250 nan 0.000 0.468 218 A N 2.832 125.716 122.820 0.108 0.000 2.331 218 A HA 0.099 4.421 4.320 0.004 0.000 0.283 218 A C -0.037 177.578 177.584 0.051 0.000 1.142 218 A CA -0.520 51.560 52.037 0.072 0.000 0.812 218 A CB 0.201 19.200 19.000 -0.001 0.000 1.074 218 A HN 0.700 nan 8.150 nan 0.000 0.497 219 N N 2.906 121.647 118.700 0.069 0.000 2.401 219 N HA 0.239 4.981 4.740 0.004 0.000 0.255 219 N C -2.012 173.501 175.510 0.004 0.000 1.110 219 N CA -2.142 50.928 53.050 0.032 0.000 0.949 219 N CB 1.148 39.657 38.487 0.038 0.000 1.110 219 N HN 0.195 nan 8.380 nan 0.000 0.490 220 P HA -0.069 nan 4.420 nan 0.000 0.222 220 P C 0.220 177.507 177.300 -0.022 0.000 1.147 220 P CA 1.196 64.275 63.100 -0.035 0.000 0.790 220 P CB 0.344 32.010 31.700 -0.057 0.000 0.780 221 E N -1.367 118.823 120.200 -0.016 0.000 2.435 221 E HA -0.035 4.317 4.350 0.004 0.000 0.195 221 E C 1.352 177.947 176.600 -0.009 0.000 1.029 221 E CA 1.404 57.795 56.400 -0.014 0.000 0.865 221 E CB -0.177 29.514 29.700 -0.015 0.000 0.833 221 E HN 0.409 nan 8.360 nan 0.000 0.510 222 T N -3.469 111.085 114.554 0.000 0.000 3.010 222 T HA 0.081 4.433 4.350 0.004 0.000 0.252 222 T C 0.605 175.317 174.700 0.020 0.000 0.963 222 T CA -0.305 61.800 62.100 0.008 0.000 0.952 222 T CB 0.408 69.283 68.868 0.011 0.000 1.182 222 T HN -0.155 nan 8.240 nan 0.000 0.495 223 D N 2.541 122.955 120.400 0.023 0.000 2.879 223 D HA 0.218 4.860 4.640 0.004 0.000 0.351 223 D C -1.997 174.289 176.300 -0.023 0.000 1.239 223 D CA -1.116 52.891 54.000 0.011 0.000 0.771 223 D CB 1.645 42.473 40.800 0.047 0.000 1.176 223 D HN 0.270 nan 8.370 nan 0.000 0.496 224 P HA -0.127 nan 4.420 nan 0.000 0.225 224 P C 0.991 178.264 177.300 -0.045 0.000 1.148 224 P CA 0.931 64.012 63.100 -0.033 0.000 0.779 224 P CB 0.603 32.288 31.700 -0.026 0.000 0.780 225 E N 0.413 120.579 120.200 -0.056 0.000 2.338 225 E HA -0.025 4.327 4.350 0.004 0.000 0.197 225 E C 1.839 178.369 176.600 -0.115 0.000 1.007 225 E CA 0.988 57.343 56.400 -0.074 0.000 0.849 225 E CB -0.848 28.808 29.700 -0.074 0.000 0.774 225 E HN 0.257 nan 8.360 nan 0.000 0.506 226 A N 0.222 122.967 122.820 -0.126 0.000 2.415 226 A HA 0.255 4.577 4.320 0.004 0.000 0.248 226 A C 0.143 177.618 177.584 -0.181 0.000 1.299 226 A CA -0.117 51.812 52.037 -0.179 0.000 0.899 226 A CB -0.114 18.776 19.000 -0.184 0.000 0.997 226 A HN 0.083 nan 8.150 nan 0.000 0.506 227 L N -0.709 120.439 121.223 -0.125 0.000 2.334 227 L HA 0.543 4.885 4.340 0.004 0.000 0.273 227 L C -0.541 176.297 176.870 -0.054 0.000 1.013 227 L CA -1.066 53.756 54.840 -0.031 0.000 0.816 227 L CB 1.361 43.446 42.059 0.044 0.000 1.278 227 L HN 0.210 nan 8.230 nan 0.000 0.431 228 F N 0.893 120.965 119.950 0.203 0.000 2.518 228 F HA 0.094 4.623 4.527 0.003 0.000 0.359 228 F C 0.900 176.759 175.800 0.099 0.000 1.118 228 F CA -0.104 57.939 58.000 0.072 0.000 1.287 228 F CB 0.281 39.224 39.000 -0.094 0.000 1.132 228 F HN 0.373 nan 8.300 nan 0.000 0.587 229 Q N 2.334 122.268 119.800 0.223 0.000 2.306 229 Q HA 0.175 4.518 4.340 0.004 0.000 0.241 229 Q C -0.173 175.884 176.000 0.095 0.000 0.948 229 Q CA -0.612 55.264 55.803 0.121 0.000 0.886 229 Q CB 0.773 29.551 28.738 0.067 0.000 1.227 229 Q HN 0.526 nan 8.270 nan 0.000 0.457 230 K N 2.036 122.468 120.400 0.053 0.000 2.530 230 K HA -0.139 4.184 4.320 0.004 0.000 0.280 230 K C 0.257 176.853 176.600 -0.007 0.000 1.004 230 K CA 0.497 56.790 56.287 0.009 0.000 1.071 230 K CB 0.291 32.774 32.500 -0.029 0.000 0.876 230 K HN 0.515 nan 8.250 nan 0.000 0.487 231 E N 0.420 120.605 120.200 -0.026 0.000 3.801 231 E HA -0.252 4.100 4.350 0.004 0.000 0.319 231 E C -0.578 175.996 176.600 -0.042 0.000 0.784 231 E CA 0.990 57.363 56.400 -0.046 0.000 1.183 231 E CB -0.871 28.803 29.700 -0.044 0.000 1.601 231 E HN 0.700 nan 8.360 nan 0.000 0.441 232 Q N 0.175 119.956 119.800 -0.032 0.000 2.364 232 Q HA 0.257 4.599 4.340 0.004 0.000 0.267 232 Q C 0.254 176.183 176.000 -0.120 0.000 0.999 232 Q CA -0.186 55.591 55.803 -0.044 0.000 0.886 232 Q CB 0.619 29.362 28.738 0.008 0.000 1.243 232 Q HN 0.109 nan 8.270 nan 0.000 0.415 233 L N 4.213 125.371 121.223 -0.109 0.000 2.360 233 L HA 0.251 4.594 4.340 0.004 0.000 0.276 233 L C -0.697 176.022 176.870 -0.253 0.000 1.121 233 L CA 0.145 54.904 54.840 -0.134 0.000 0.845 233 L CB 0.703 42.722 42.059 -0.067 0.000 1.143 233 L HN 0.434 nan 8.230 nan 0.000 0.452 234 V N 2.903 122.625 119.914 -0.321 0.000 3.160 234 V HA 0.582 4.704 4.120 0.004 0.000 0.310 234 V C -0.624 175.294 176.094 -0.294 0.000 1.181 234 V CA -1.154 60.870 62.300 -0.460 0.000 1.047 234 V CB 1.887 33.255 31.823 -0.758 0.000 1.068 234 V HN 0.619 nan 8.190 nan 0.000 0.441 235 L N 2.346 123.389 121.223 -0.299 0.000 2.275 235 L HA 0.873 5.215 4.340 0.004 0.000 0.288 235 L C 0.277 177.168 176.870 0.035 0.000 1.046 235 L CA -0.227 54.520 54.840 -0.155 0.000 0.805 235 L CB 1.367 43.198 42.059 -0.380 0.000 1.193 235 L HN 1.067 nan 8.230 nan 0.000 0.426 236 A N 3.696 126.656 122.820 0.234 0.000 2.449 236 A HA 0.642 4.964 4.320 0.004 0.000 0.302 236 A C -1.174 176.660 177.584 0.417 0.000 1.048 236 A CA -0.632 51.583 52.037 0.297 0.000 0.708 236 A CB 1.586 20.592 19.000 0.010 0.000 1.274 236 A HN 0.546 nan 8.150 nan 0.000 0.410 237 L N 1.874 123.150 121.223 0.088 0.000 2.410 237 L HA 0.308 4.650 4.340 0.004 0.000 0.273 237 L C -0.451 176.493 176.870 0.124 0.000 1.144 237 L CA 0.253 54.917 54.840 -0.293 0.000 0.863 237 L CB 0.040 41.667 42.059 -0.721 0.000 1.140 237 L HN 0.652 nan 8.230 nan 0.000 0.463 238 Y N 7.277 127.556 120.300 -0.034 0.000 2.319 238 Y HA 0.392 4.944 4.550 0.003 0.000 0.328 238 Y C -1.998 173.797 175.900 -0.175 0.000 1.133 238 Y CA -2.248 55.699 58.100 -0.256 0.000 1.265 238 Y CB 0.669 38.851 38.460 -0.462 0.000 1.218 238 Y HN 0.590 nan 8.280 nan 0.000 0.508 239 P HA -0.052 nan 4.420 nan 0.000 0.265 239 P C -0.711 176.486 177.300 -0.172 0.000 1.187 239 P CA 0.766 63.666 63.100 -0.333 0.000 0.766 239 P CB 0.452 31.916 31.700 -0.394 0.000 0.820 240 Q N -2.134 117.614 119.800 -0.087 0.000 2.424 240 Q HA -0.158 4.184 4.340 0.004 0.000 0.234 240 Q C 0.335 176.335 176.000 -0.000 0.000 0.748 240 Q CA 1.857 57.641 55.803 -0.031 0.000 1.286 240 Q CB -2.448 26.281 28.738 -0.015 0.000 1.494 240 Q HN 0.763 nan 8.270 nan 0.000 0.683 241 T N -4.273 110.281 114.554 -0.001 0.000 2.888 241 T HA 0.633 4.985 4.350 0.004 0.000 0.288 241 T C 0.733 175.391 174.700 -0.070 0.000 1.063 241 T CA 0.153 62.262 62.100 0.014 0.000 1.010 241 T CB 2.091 71.030 68.868 0.117 0.000 1.214 241 T HN 0.124 nan 8.240 nan 0.000 0.533 242 T N -1.692 112.825 114.554 -0.062 0.000 3.266 242 T HA 0.432 4.784 4.350 0.004 0.000 0.278 242 T C 0.151 174.765 174.700 -0.144 0.000 1.010 242 T CA -0.557 61.463 62.100 -0.134 0.000 0.909 242 T CB -1.196 67.637 68.868 -0.059 0.000 1.122 242 T HN 0.674 nan 8.240 nan 0.000 0.536 243 C N 0.727 119.952 119.300 -0.125 0.000 2.667 243 C HA 0.791 5.254 4.460 0.004 0.000 0.323 243 C C -0.599 174.218 174.990 -0.288 0.000 1.214 243 C CA -1.135 57.809 59.018 -0.123 0.000 1.721 243 C CB 0.895 28.593 27.740 -0.069 0.000 2.275 243 C HN 0.578 nan 8.230 nan 0.000 0.491 244 F N 0.985 120.799 119.950 -0.227 0.000 2.450 244 F HA 0.657 5.186 4.527 0.003 0.000 0.332 244 F C -0.186 175.349 175.800 -0.441 0.000 1.093 244 F CA -0.304 57.615 58.000 -0.136 0.000 1.003 244 F CB 0.879 39.828 39.000 -0.084 0.000 1.151 244 F HN 0.498 nan 8.300 nan 0.000 0.474 245 Y N -0.032 120.502 120.300 0.390 0.000 2.581 245 Y HA 0.511 5.063 4.550 0.003 0.000 0.345 245 Y C -0.239 175.839 175.900 0.296 0.000 1.036 245 Y CA -1.610 56.684 58.100 0.323 0.000 1.042 245 Y CB 1.451 40.065 38.460 0.257 0.000 1.289 245 Y HN 0.355 nan 8.280 nan 0.000 0.471 246 R N 1.357 122.066 120.500 0.348 0.000 2.570 246 R HA 0.579 4.921 4.340 0.004 0.000 0.277 246 R C -0.654 175.736 176.300 0.149 0.000 1.039 246 R CA 0.206 56.406 56.100 0.167 0.000 1.065 246 R CB 0.213 30.593 30.300 0.133 0.000 0.964 246 R HN 0.725 nan 8.270 nan 0.000 0.428 247 A N 3.268 126.064 122.820 -0.041 0.000 2.606 247 A HA 0.538 4.860 4.320 0.004 0.000 0.293 247 A C -1.339 176.154 177.584 -0.151 0.000 1.082 247 A CA -0.809 51.121 52.037 -0.178 0.000 0.685 247 A CB 1.314 19.900 19.000 -0.689 0.000 1.284 247 A HN 0.531 nan 8.150 nan 0.000 0.408 248 L N 1.937 123.090 121.223 -0.116 0.000 2.309 248 L HA 0.424 4.766 4.340 0.004 0.000 0.282 248 L C -0.312 176.469 176.870 -0.148 0.000 1.036 248 L CA -0.974 53.789 54.840 -0.128 0.000 0.806 248 L CB 1.316 43.296 42.059 -0.132 0.000 1.220 248 L HN 0.514 nan 8.230 nan 0.000 0.429 249 I N 2.258 122.746 120.570 -0.137 0.000 2.668 249 I HA -0.101 4.071 4.170 0.004 0.000 0.285 249 I C 0.945 177.075 176.117 0.022 0.000 1.168 249 I CA 0.575 61.837 61.300 -0.064 0.000 1.424 249 I CB 0.453 38.440 38.000 -0.022 0.000 1.377 249 I HN 0.712 nan 8.210 nan 0.000 0.560 250 H N 5.704 124.751 119.070 -0.038 0.000 2.406 250 H HA 0.492 5.050 4.556 0.004 0.000 0.304 250 H C 0.082 175.419 175.328 0.014 0.000 1.042 250 H CA 0.921 56.951 56.048 -0.031 0.000 1.360 250 H CB 0.796 30.533 29.762 -0.041 0.000 1.448 250 H HN 0.676 nan 8.280 nan 0.000 0.553 251 A N 1.073 123.901 122.820 0.014 0.000 2.488 251 A HA 0.491 4.813 4.320 0.004 0.000 0.298 251 A C -2.819 174.828 177.584 0.106 0.000 1.044 251 A CA -1.554 50.470 52.037 -0.021 0.000 0.693 251 A CB 1.444 20.407 19.000 -0.062 0.000 1.272 251 A HN 0.183 nan 8.150 nan 0.000 0.402 252 P HA 0.371 nan 4.420 nan 0.000 0.276 252 P C -2.731 174.473 177.300 -0.160 0.000 1.252 252 P CA -1.335 61.757 63.100 -0.013 0.000 0.802 252 P CB -0.113 31.598 31.700 0.019 0.000 1.035 253 P HA 0.060 nan 4.420 nan 0.000 0.268 253 P C 0.567 177.788 177.300 -0.132 0.000 1.205 253 P CA 0.227 63.193 63.100 -0.224 0.000 0.771 253 P CB 0.641 32.166 31.700 -0.291 0.000 0.858 254 Q N 1.509 121.260 119.800 -0.082 0.000 2.259 254 Q HA 0.106 4.448 4.340 0.004 0.000 0.201 254 Q C 0.871 176.842 176.000 -0.048 0.000 0.938 254 Q CA 1.202 56.972 55.803 -0.055 0.000 0.872 254 Q CB 0.383 29.098 28.738 -0.038 0.000 0.971 254 Q HN 0.535 nan 8.270 nan 0.000 0.494 255 R N -0.475 119.998 120.500 -0.046 0.000 2.919 255 R HA 0.284 4.626 4.340 0.004 0.000 0.260 255 R C -1.913 174.365 176.300 -0.037 0.000 1.067 255 R CA -1.987 54.093 56.100 -0.034 0.000 1.003 255 R CB 0.754 31.041 30.300 -0.023 0.000 1.192 255 R HN -0.225 nan 8.270 nan 0.000 0.488 256 P HA -0.186 nan 4.420 nan 0.000 0.220 256 P C 0.863 178.155 177.300 -0.012 0.000 1.148 256 P CA 1.173 64.265 63.100 -0.014 0.000 0.803 256 P CB 0.267 31.969 31.700 0.003 0.000 0.782 257 Q N -1.127 118.667 119.800 -0.011 0.000 2.378 257 Q HA -0.013 4.329 4.340 0.004 0.000 0.205 257 Q C -0.094 175.901 176.000 -0.008 0.000 0.954 257 Q CA 0.887 56.688 55.803 -0.004 0.000 0.901 257 Q CB -0.687 28.051 28.738 0.000 0.000 0.981 257 Q HN 0.232 nan 8.270 nan 0.000 0.483 258 D N 2.366 122.750 120.400 -0.027 0.000 2.302 258 D HA 0.181 4.824 4.640 0.004 0.000 0.248 258 D C -0.477 175.796 176.300 -0.045 0.000 1.094 258 D CA -0.163 53.818 54.000 -0.033 0.000 0.897 258 D CB 0.915 41.685 40.800 -0.051 0.000 1.200 258 D HN 0.013 nan 8.370 nan 0.000 0.429 259 D N 0.432 120.829 120.400 -0.006 0.000 2.344 259 D HA 0.077 4.719 4.640 0.004 0.000 0.244 259 D C 0.054 176.353 176.300 -0.001 0.000 1.134 259 D CA 0.023 54.044 54.000 0.035 0.000 0.930 259 D CB 0.340 41.193 40.800 0.087 0.000 1.175 259 D HN 0.214 nan 8.370 nan 0.000 0.437 260 Y N 0.126 120.466 120.300 0.066 0.000 2.457 260 Y HA 0.095 4.647 4.550 0.003 0.000 0.341 260 Y C 1.269 177.201 175.900 0.054 0.000 1.240 260 Y CA 0.344 58.480 58.100 0.060 0.000 1.437 260 Y CB 0.659 39.158 38.460 0.065 0.000 1.328 260 Y HN 0.052 nan 8.280 nan 0.000 0.588 261 S N 2.458 118.300 115.700 0.237 0.000 2.462 261 S HA 0.688 5.160 4.470 0.004 0.000 0.294 261 S C -1.011 173.683 174.600 0.156 0.000 1.144 261 S CA -0.674 57.635 58.200 0.181 0.000 1.088 261 S CB 0.040 63.370 63.200 0.216 0.000 1.009 261 S HN 0.600 nan 8.310 nan 0.000 0.484 262 V N 3.804 123.741 119.914 0.038 0.000 2.962 262 V HA 0.681 4.803 4.120 0.004 0.000 0.313 262 V C -1.232 174.778 176.094 -0.141 0.000 1.099 262 V CA -1.081 61.154 62.300 -0.108 0.000 0.971 262 V CB 1.740 33.355 31.823 -0.348 0.000 1.028 262 V HN 0.786 nan 8.190 nan 0.000 0.430 263 L N 3.464 124.598 121.223 -0.149 0.000 2.276 263 L HA 0.533 4.876 4.340 0.004 0.000 0.286 263 L C -0.684 176.197 176.870 0.018 0.000 1.024 263 L CA -0.171 54.633 54.840 -0.059 0.000 0.826 263 L CB 0.943 42.945 42.059 -0.095 0.000 1.211 263 L HN 0.588 nan 8.230 nan 0.000 0.422 264 F N 1.478 121.511 119.950 0.139 0.000 2.471 264 F HA 0.113 4.642 4.527 0.004 0.000 0.353 264 F C 1.224 177.094 175.800 0.117 0.000 1.113 264 F CA -0.202 57.892 58.000 0.156 0.000 1.262 264 F CB 0.557 39.673 39.000 0.193 0.000 1.146 264 F HN 0.444 nan 8.300 nan 0.000 0.578 265 E N 2.085 122.409 120.200 0.207 0.000 2.415 265 E HA 0.030 4.382 4.350 0.004 0.000 0.263 265 E C -0.865 175.720 176.600 -0.026 0.000 0.995 265 E CA 0.428 56.772 56.400 -0.094 0.000 0.915 265 E CB 0.404 30.063 29.700 -0.069 0.000 0.951 265 E HN 0.337 nan 8.360 nan 0.000 0.449 266 D N 1.865 122.205 120.400 -0.099 0.000 2.452 266 D HA 0.004 4.647 4.640 0.004 0.000 0.226 266 D C 0.408 176.727 176.300 0.032 0.000 1.366 266 D CA -0.318 53.688 54.000 0.010 0.000 0.986 266 D CB 1.050 41.937 40.800 0.145 0.000 1.420 266 D HN 0.392 nan 8.370 nan 0.000 0.583 267 T N -0.553 113.991 114.554 -0.016 0.000 3.113 267 T HA -0.092 4.260 4.350 0.004 0.000 0.263 267 T C 1.592 176.286 174.700 -0.009 0.000 1.143 267 T CA 1.100 63.189 62.100 -0.019 0.000 1.090 267 T CB -0.122 68.723 68.868 -0.038 0.000 0.922 267 T HN 0.229 nan 8.240 nan 0.000 0.521 268 S N -0.612 115.085 115.700 -0.005 0.000 2.561 268 S HA 0.130 4.602 4.470 0.004 0.000 0.225 268 S C -0.009 174.447 174.600 -0.240 0.000 0.977 268 S CA -0.563 57.570 58.200 -0.113 0.000 0.926 268 S CB -0.724 62.382 63.200 -0.156 0.000 0.769 268 S HN 0.606 nan 8.310 nan 0.000 0.533 269 Y N 0.390 120.676 120.300 -0.024 0.000 2.387 269 Y HA 0.682 5.234 4.550 0.003 0.000 0.336 269 Y C 1.402 177.301 175.900 -0.003 0.000 1.067 269 Y CA -0.494 57.605 58.100 -0.001 0.000 1.114 269 Y CB 1.361 39.835 38.460 0.022 0.000 1.208 269 Y HN 0.079 nan 8.280 nan 0.000 0.458 270 A N 1.208 124.107 122.820 0.132 0.000 1.972 270 A HA -0.203 4.119 4.320 0.004 0.000 0.219 270 A C 1.527 179.170 177.584 0.098 0.000 1.169 270 A CA 2.023 54.109 52.037 0.081 0.000 0.635 270 A CB -0.503 18.534 19.000 0.061 0.000 0.810 270 A HN 0.855 nan 8.150 nan 0.000 0.446 271 D N -2.289 118.200 120.400 0.148 0.000 2.328 271 D HA 0.278 4.920 4.640 0.004 0.000 0.221 271 D C 1.129 177.526 176.300 0.161 0.000 1.072 271 D CA 0.795 54.887 54.000 0.154 0.000 0.850 271 D CB -0.628 40.273 40.800 0.168 0.000 0.922 271 D HN 0.766 nan 8.370 nan 0.000 0.516 272 G N -0.571 108.274 108.800 0.074 0.000 2.162 272 G HA2 -0.282 3.680 3.960 0.004 0.000 0.260 272 G HA3 -0.282 3.680 3.960 0.004 0.000 0.260 272 G C -0.383 174.247 174.900 -0.450 0.000 0.976 272 G CA 0.377 45.386 45.100 -0.151 0.000 0.655 272 G HN 0.416 nan 8.290 nan 0.000 0.533 273 Y N 0.611 120.930 120.300 0.032 0.000 2.492 273 Y HA 0.604 5.156 4.550 0.003 0.000 0.346 273 Y C 0.748 176.443 175.900 -0.342 0.000 0.997 273 Y CA -0.459 57.597 58.100 -0.073 0.000 1.025 273 Y CB 1.842 40.257 38.460 -0.076 0.000 1.263 273 Y HN 0.432 nan 8.280 nan 0.000 0.454 274 S N 2.673 118.266 115.700 -0.178 0.000 2.580 274 S HA 0.405 4.878 4.470 0.004 0.000 0.266 274 S C -2.584 171.790 174.600 -0.377 0.000 1.354 274 S CA -1.017 56.888 58.200 -0.491 0.000 1.008 274 S CB 0.559 63.771 63.200 0.020 0.000 0.898 274 S HN 0.341 nan 8.310 nan 0.000 0.555 275 P HA 0.303 nan 4.420 nan 0.000 0.271 275 P C -2.628 174.583 177.300 -0.147 0.000 1.244 275 P CA -1.397 61.577 63.100 -0.210 0.000 0.793 275 P CB -0.965 30.667 31.700 -0.114 0.000 0.984 276 P HA 0.133 nan 4.420 nan 0.000 0.267 276 P C -0.766 176.519 177.300 -0.026 0.000 1.205 276 P CA 0.866 63.874 63.100 -0.152 0.000 0.765 276 P CB 0.176 31.757 31.700 -0.199 0.000 0.828 277 L N 3.462 124.706 121.223 0.036 0.000 2.381 277 L HA 0.440 4.783 4.340 0.004 0.000 0.268 277 L C 0.203 177.130 176.870 0.095 0.000 0.997 277 L CA -0.963 53.919 54.840 0.071 0.000 0.818 277 L CB 1.899 44.031 42.059 0.121 0.000 1.310 277 L HN 0.212 nan 8.230 nan 0.000 0.416 278 N N 1.569 120.316 118.700 0.078 0.000 2.499 278 N HA 0.523 5.265 4.740 0.004 0.000 0.281 278 N C -0.972 174.618 175.510 0.132 0.000 1.098 278 N CA -0.188 52.923 53.050 0.102 0.000 0.979 278 N CB 2.106 40.638 38.487 0.074 0.000 1.121 278 N HN 0.191 nan 8.380 nan 0.000 0.466 279 V N 0.797 120.820 119.914 0.181 0.000 2.668 279 V HA 0.515 4.637 4.120 0.004 0.000 0.304 279 V C 0.110 176.370 176.094 0.278 0.000 1.071 279 V CA -1.275 61.163 62.300 0.230 0.000 0.894 279 V CB 1.532 33.492 31.823 0.229 0.000 1.008 279 V HN 0.782 nan 8.190 nan 0.000 0.425 280 A N 3.045 126.027 122.820 0.270 0.000 2.448 280 A HA 0.272 4.594 4.320 0.004 0.000 0.239 280 A C 1.146 178.872 177.584 0.237 0.000 1.080 280 A CA 0.116 52.274 52.037 0.202 0.000 0.779 280 A CB 0.200 19.277 19.000 0.128 0.000 1.026 280 A HN 0.940 nan 8.150 nan 0.000 0.499 281 Q N -0.171 119.745 119.800 0.194 0.000 2.181 281 Q HA -0.224 4.118 4.340 0.004 0.000 0.205 281 Q C 1.964 178.044 176.000 0.133 0.000 0.980 281 Q CA 1.805 57.768 55.803 0.266 0.000 0.862 281 Q CB -0.160 28.675 28.738 0.162 0.000 0.905 281 Q HN 0.726 nan 8.270 nan 0.000 0.429 282 R N 0.163 120.611 120.500 -0.086 0.000 2.170 282 R HA -0.169 4.173 4.340 0.004 0.000 0.242 282 R C 0.365 176.549 176.300 -0.192 0.000 1.145 282 R CA 1.458 57.380 56.100 -0.297 0.000 0.984 282 R CB -0.082 29.797 30.300 -0.702 0.000 0.869 282 R HN 0.272 nan 8.270 nan 0.000 0.455 283 Y N -1.487 118.957 120.300 0.240 0.000 2.720 283 Y HA 0.382 4.934 4.550 0.003 0.000 0.268 283 Y C -0.698 175.398 175.900 0.327 0.000 1.142 283 Y CA -1.034 57.263 58.100 0.328 0.000 1.193 283 Y CB 0.810 39.366 38.460 0.159 0.000 1.176 283 Y HN -0.274 nan 8.280 nan 0.000 0.542 284 V N 1.934 122.040 119.914 0.320 0.000 2.443 284 V HA 0.643 4.765 4.120 0.004 0.000 0.293 284 V C -0.229 175.921 176.094 0.094 0.000 1.021 284 V CA -1.046 61.311 62.300 0.096 0.000 0.848 284 V CB 1.572 33.316 31.823 -0.131 0.000 0.998 284 V HN 0.021 nan 8.190 nan 0.000 0.424 285 V N 1.980 121.843 119.914 -0.086 0.000 3.141 285 V HA 1.022 5.144 4.120 0.004 0.000 0.312 285 V C 0.309 176.240 176.094 -0.272 0.000 1.157 285 V CA -1.019 61.243 62.300 -0.063 0.000 1.041 285 V CB 1.845 33.570 31.823 -0.163 0.000 1.071 285 V HN 1.021 nan 8.190 nan 0.000 0.441 286 A N 0.630 123.410 122.820 -0.067 0.000 2.483 286 A HA 0.584 4.906 4.320 0.004 0.000 0.238 286 A C 0.283 177.721 177.584 -0.244 0.000 1.070 286 A CA 0.479 52.437 52.037 -0.131 0.000 0.770 286 A CB 0.149 19.182 19.000 0.055 0.000 1.008 286 A HN 1.670 nan 8.150 nan 0.000 0.497 287 C N 0.000 119.164 119.300 -0.227 0.000 2.653 287 C HA 0.000 4.462 4.460 0.004 0.000 0.325 287 C CA 0.000 58.898 59.018 -0.201 0.000 1.963 287 C CB 0.000 27.629 27.740 -0.185 0.000 2.134 287 C HN 0.000 nan 8.230 nan 0.000 0.568