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 3mev_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 VVACK 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 3.862 3.960 -0.164 0.000 0.244 114 G C 0.000 174.904 174.900 0.006 0.000 0.946 114 G CA 0.000 45.103 45.100 0.005 0.000 0.502 115 R N -0.729 119.775 120.500 0.006 0.000 2.105 115 R HA 0.076 4.317 4.340 -0.164 0.000 0.239 115 R C 2.807 179.111 176.300 0.007 0.000 1.135 115 R CA 3.056 59.161 56.100 0.008 0.000 0.967 115 R CB -1.543 28.762 30.300 0.008 0.000 0.861 115 R HN 1.508 nan 8.270 nan 0.000 0.442 116 R N -0.024 120.479 120.500 0.005 0.000 2.073 116 R HA 0.060 4.302 4.340 -0.164 0.000 0.234 116 R C 2.990 179.292 176.300 0.003 0.000 1.134 116 R CA 1.849 57.951 56.100 0.003 0.000 0.952 116 R CB -1.908 28.393 30.300 0.002 0.000 0.850 116 R HN 0.693 nan 8.270 nan 0.000 0.433 117 G N 0.169 108.971 108.800 0.004 0.000 2.418 117 G HA2 -0.145 3.716 3.960 -0.164 0.000 0.217 117 G HA3 -0.145 3.716 3.960 -0.164 0.000 0.217 117 G C 1.766 176.671 174.900 0.009 0.000 1.158 117 G CA 1.105 46.208 45.100 0.005 0.000 0.771 117 G HN 0.385 nan 8.290 nan 0.000 0.545 118 V N 0.509 120.429 119.914 0.010 0.000 2.343 118 V HA -0.012 4.010 4.120 -0.164 0.000 0.247 118 V C 1.819 177.922 176.094 0.015 0.000 1.051 118 V CA 0.668 62.976 62.300 0.013 0.000 1.036 118 V CB -0.549 31.282 31.823 0.013 0.000 0.654 118 V HN 0.327 nan 8.190 nan 0.000 0.451 122 L N 2.377 123.625 121.223 0.042 0.000 2.012 122 L HA 0.101 4.343 4.340 -0.164 0.000 0.210 122 L C 2.147 179.069 176.870 0.086 0.000 1.073 122 L CA 1.750 56.623 54.840 0.055 0.000 0.748 122 L CB -0.597 41.490 42.059 0.047 0.000 0.891 122 L HN 0.352 nan 8.230 nan 0.000 0.431 123 L N -1.065 120.206 121.223 0.080 0.000 1.970 123 L HA -0.306 3.936 4.340 -0.164 0.000 0.212 123 L C 2.671 179.669 176.870 0.213 0.000 1.071 123 L CA 2.078 56.992 54.840 0.123 0.000 0.751 123 L CB -0.504 41.557 42.059 0.004 0.000 0.889 123 L HN 0.444 nan 8.230 nan 0.000 0.432 124 Q N -0.295 119.584 119.800 0.133 0.000 2.096 124 Q HA -0.297 3.944 4.340 -0.164 0.000 0.204 124 Q C 2.037 178.101 176.000 0.108 0.000 0.982 124 Q CA 2.047 57.926 55.803 0.126 0.000 0.850 124 Q CB -0.117 28.665 28.738 0.072 0.000 0.901 124 Q HN 0.332 nan 8.270 nan 0.000 0.422 125 Q N -0.481 119.371 119.800 0.087 0.000 2.079 125 Q HA -0.088 4.154 4.340 -0.164 0.000 0.200 125 Q C 2.118 178.156 176.000 0.063 0.000 0.974 125 Q CA 1.934 57.775 55.803 0.064 0.000 0.840 125 Q CB -0.741 28.027 28.738 0.050 0.000 0.898 125 Q HN 0.408 nan 8.270 nan 0.000 0.430 126 S N -0.379 115.377 115.700 0.094 0.000 2.383 126 S HA -0.024 4.348 4.470 -0.164 0.000 0.229 126 S C 0.987 175.589 174.600 0.003 0.000 1.030 126 S CA 0.578 58.822 58.200 0.075 0.000 1.002 126 S CB -0.639 62.649 63.200 0.147 0.000 0.829 126 S HN 0.562 nan 8.310 nan 0.000 0.467 130 L N 4.736 125.941 121.223 -0.031 0.000 2.584 130 L HA 0.410 4.651 4.340 -0.164 0.000 0.272 130 L C -2.473 174.398 176.870 0.001 0.000 1.195 130 L CA -1.163 53.652 54.840 -0.041 0.000 0.920 130 L CB 0.003 42.034 42.059 -0.046 0.000 1.173 130 L HN -0.003 nan 8.230 nan 0.000 0.489 131 P HA 0.098 nan 4.420 nan 0.000 0.271 131 P C -0.980 176.462 177.300 0.237 0.000 1.218 131 P CA -0.421 62.726 63.100 0.079 0.000 0.780 131 P CB 0.620 32.333 31.700 0.022 0.000 0.901 132 L N 3.982 125.338 121.223 0.220 0.000 2.326 132 L HA 0.326 4.567 4.340 -0.164 0.000 0.278 132 L C -0.500 176.565 176.870 0.326 0.000 1.092 132 L CA -0.486 54.494 54.840 0.233 0.000 0.810 132 L CB 0.016 42.137 42.059 0.103 0.000 1.153 132 L HN 0.436 nan 8.230 nan 0.000 0.439 133 W N 7.755 129.131 121.300 0.126 0.000 2.356 133 W HA 0.265 4.826 4.660 -0.164 0.000 0.311 133 W C -1.293 175.173 176.519 -0.089 0.000 1.328 133 W CA -0.689 56.583 57.345 -0.122 0.000 1.251 133 W CB 0.788 30.037 29.460 -0.351 0.000 1.280 133 W HN 0.321 nan 8.180 nan 0.000 0.524 134 I N 7.905 127.890 120.570 -0.975 0.000 2.502 134 I HA 0.204 4.276 4.170 -0.164 0.000 0.276 134 I C 0.864 176.330 176.117 -1.085 0.000 1.057 134 I CA -0.270 60.571 61.300 -0.766 0.000 1.163 134 I CB 0.149 37.925 38.000 -0.373 0.000 1.288 134 I HN 0.494 nan 8.210 nan 0.000 0.479 135 G N 5.647 113.807 108.800 -1.067 0.000 2.543 135 G HA2 0.601 4.463 3.960 -0.164 0.000 0.290 135 G HA3 0.601 4.463 3.960 -0.164 0.000 0.290 135 G C -0.250 174.484 174.900 -0.276 0.000 1.310 135 G CA -0.436 44.298 45.100 -0.610 0.000 1.025 135 G HN 0.583 nan 8.290 nan 0.000 0.502 136 K N -1.036 119.283 120.400 -0.136 0.000 2.352 136 K HA 0.617 4.838 4.320 -0.164 0.000 0.240 136 K C -2.960 173.621 176.600 -0.031 0.000 1.017 136 K CA -1.832 54.405 56.287 -0.082 0.000 0.851 136 K CB 1.570 34.025 32.500 -0.074 0.000 1.261 136 K HN 0.097 nan 8.250 nan 0.000 0.451 137 P HA -0.023 nan 4.420 nan 0.000 0.260 137 P C 0.449 177.749 177.300 -0.001 0.000 1.172 137 P CA 1.636 64.730 63.100 -0.011 0.000 0.760 137 P CB 0.426 32.117 31.700 -0.015 0.000 0.773 138 G N 2.251 111.055 108.800 0.007 0.000 2.258 138 G HA2 -0.182 3.680 3.960 -0.164 0.000 0.233 138 G HA3 -0.182 3.680 3.960 -0.164 0.000 0.233 138 G C -0.062 174.852 174.900 0.024 0.000 1.006 138 G CA -0.332 44.773 45.100 0.010 0.000 0.620 138 G HN 0.515 nan 8.290 nan 0.000 0.511 139 D N 1.655 122.086 120.400 0.052 0.000 2.302 139 D HA 0.511 5.052 4.640 -0.164 0.000 0.248 139 D C 0.735 177.093 176.300 0.098 0.000 1.094 139 D CA 0.185 54.248 54.000 0.105 0.000 0.897 139 D CB 1.187 42.108 40.800 0.203 0.000 1.200 139 D HN 0.749 nan 8.370 nan 0.000 0.429 140 K N 0.921 121.337 120.400 0.026 0.000 2.156 140 K HA 0.606 4.828 4.320 -0.164 0.000 0.250 140 K C -2.752 173.684 176.600 -0.274 0.000 0.955 140 K CA -1.724 54.518 56.287 -0.074 0.000 0.855 140 K CB 1.426 33.860 32.500 -0.111 0.000 1.101 140 K HN 0.062 nan 8.250 nan 0.000 0.434 141 P HA 0.156 nan 4.420 nan 0.000 0.271 141 P C -2.476 174.267 177.300 -0.927 0.000 1.216 141 P CA -1.039 61.408 63.100 -1.087 0.000 0.776 141 P CB 0.181 31.446 31.700 -0.725 0.000 0.881 142 P HA 0.343 nan 4.420 nan 0.000 0.279 142 P C -2.660 174.370 177.300 -0.450 0.000 1.276 142 P CA -2.270 60.376 63.100 -0.757 0.000 0.801 142 P CB -1.012 30.149 31.700 -0.898 0.000 1.127 143 P HA 0.061 nan 4.420 nan 0.000 0.265 143 P C 0.486 177.723 177.300 -0.106 0.000 1.187 143 P CA 0.599 63.587 63.100 -0.187 0.000 0.766 143 P CB -0.075 31.524 31.700 -0.168 0.000 0.820 144 L N -1.351 119.807 121.223 -0.109 0.000 4.759 144 L HA -0.233 4.009 4.340 -0.164 0.000 0.419 144 L C 0.406 177.365 176.870 0.148 0.000 1.093 144 L CA -0.016 54.815 54.840 -0.015 0.000 1.037 144 L CB -2.260 39.773 42.059 -0.043 0.000 2.095 144 L HN 0.474 nan 8.230 nan 0.000 0.739 145 C N 1.611 120.938 119.300 0.044 0.000 2.373 145 C HA 0.576 4.938 4.460 -0.164 0.000 0.354 145 C C 1.928 176.895 174.990 -0.038 0.000 1.249 145 C CA 0.477 59.521 59.018 0.045 0.000 1.784 145 C CB -0.567 26.968 27.740 -0.341 0.000 2.408 145 C HN 0.894 nan 8.230 nan 0.000 0.542 146 G N 5.182 114.008 108.800 0.043 0.000 2.622 146 G HA2 -0.226 3.636 3.960 -0.164 0.000 0.307 146 G HA3 -0.226 3.636 3.960 -0.164 0.000 0.307 146 G C 1.135 175.956 174.900 -0.131 0.000 1.226 146 G CA 0.611 45.710 45.100 -0.002 0.000 0.997 146 G HN 2.009 nan 8.290 nan 0.000 0.551 147 A N -0.275 122.316 122.820 -0.381 0.000 2.235 147 A HA 0.464 4.685 4.320 -0.164 0.000 0.208 147 A C 1.236 178.560 177.584 -0.433 0.000 1.172 147 A CA 0.851 52.404 52.037 -0.808 0.000 0.786 147 A CB -0.197 17.910 19.000 -1.487 0.000 0.804 147 A HN 0.657 nan 8.150 nan 0.000 0.479 148 I N 2.209 122.613 120.570 -0.277 0.000 2.517 148 I HA 0.136 4.208 4.170 -0.164 0.000 0.285 148 I C -2.187 173.831 176.117 -0.165 0.000 1.106 148 I CA -2.424 58.747 61.300 -0.214 0.000 1.402 148 I CB -0.174 37.689 38.000 -0.227 0.000 1.399 148 I HN 0.076 nan 8.210 nan 0.000 0.535 149 P HA 0.145 nan 4.420 nan 0.000 0.272 149 P C -0.330 176.886 177.300 -0.140 0.000 1.230 149 P CA -0.456 62.581 63.100 -0.106 0.000 0.788 149 P CB 0.680 32.337 31.700 -0.070 0.000 0.949 150 A N 2.083 124.805 122.820 -0.164 0.000 2.466 150 A HA 0.205 4.427 4.320 -0.164 0.000 0.238 150 A C 0.598 178.101 177.584 -0.134 0.000 1.074 150 A CA 0.080 51.960 52.037 -0.262 0.000 0.774 150 A CB -0.720 18.086 19.000 -0.324 0.000 1.015 150 A HN 0.534 nan 8.150 nan 0.000 0.498 151 S N 0.636 116.267 115.700 -0.115 0.000 2.566 151 S HA 0.241 4.613 4.470 -0.164 0.000 0.280 151 S C 1.814 176.447 174.600 0.056 0.000 1.343 151 S CA 0.173 58.369 58.200 -0.005 0.000 1.036 151 S CB 0.840 64.066 63.200 0.043 0.000 0.866 151 S HN 1.108 nan 8.310 nan 0.000 0.526 152 G N 0.845 109.672 108.800 0.044 0.000 2.475 152 G HA2 -0.180 3.682 3.960 -0.164 0.000 0.220 152 G HA3 -0.180 3.682 3.960 -0.164 0.000 0.220 152 G C 0.437 175.381 174.900 0.073 0.000 1.125 152 G CA 0.778 45.908 45.100 0.051 0.000 0.755 152 G HN 0.676 nan 8.290 nan 0.000 0.565 153 D N -1.664 118.788 120.400 0.086 0.000 2.696 153 D HA 0.165 4.707 4.640 -0.164 0.000 0.269 153 D C -0.619 175.728 176.300 0.078 0.000 1.319 153 D CA -0.785 53.258 54.000 0.072 0.000 0.826 153 D CB 0.054 40.885 40.800 0.052 0.000 1.086 153 D HN 0.274 nan 8.370 nan 0.000 0.481 154 Y N 0.989 121.282 120.300 -0.012 0.000 2.597 154 Y HA 0.186 4.637 4.550 -0.164 0.000 0.336 154 Y C -0.351 175.515 175.900 -0.056 0.000 1.216 154 Y CA 0.222 58.312 58.100 -0.018 0.000 1.463 154 Y CB 0.612 39.074 38.460 0.003 0.000 1.303 154 Y HN -0.246 nan 8.280 nan 0.000 0.576 155 V N 6.632 126.113 119.914 -0.722 0.000 2.444 155 V HA 0.596 4.618 4.120 -0.164 0.000 0.294 155 V C 0.009 175.593 176.094 -0.850 0.000 1.022 155 V CA -0.961 60.922 62.300 -0.696 0.000 0.850 155 V CB 0.938 32.264 31.823 -0.828 0.000 0.992 155 V HN 1.046 nan 8.190 nan 0.000 0.426 156 A N 5.022 127.656 122.820 -0.310 0.000 2.483 156 A HA 0.525 4.747 4.320 -0.164 0.000 0.238 156 A C 0.609 178.187 177.584 -0.010 0.000 1.070 156 A CA -0.116 51.860 52.037 -0.103 0.000 0.770 156 A CB 0.256 19.305 19.000 0.083 0.000 1.008 156 A HN 0.723 nan 8.150 nan 0.000 0.497 157 R N 1.427 121.933 120.500 0.009 0.000 2.532 157 R HA 0.468 4.710 4.340 -0.164 0.000 0.272 157 R C -2.750 173.596 176.300 0.076 0.000 1.032 157 R CA -1.495 54.626 56.100 0.034 0.000 1.089 157 R CB -0.163 30.156 30.300 0.031 0.000 1.098 157 R HN 0.720 nan 8.270 nan 0.000 0.526 158 P HA 0.084 nan 4.420 nan 0.000 0.262 158 P C 0.798 178.134 177.300 0.059 0.000 1.182 158 P CA 1.601 64.746 63.100 0.076 0.000 0.761 158 P CB 0.403 32.142 31.700 0.065 0.000 0.795 159 G N 2.125 110.962 108.800 0.061 0.000 2.217 159 G HA2 -0.197 3.664 3.960 -0.164 0.000 0.246 159 G HA3 -0.197 3.664 3.960 -0.164 0.000 0.246 159 G C 0.003 174.933 174.900 0.050 0.000 0.990 159 G CA -0.298 44.832 45.100 0.050 0.000 0.627 159 G HN 0.489 nan 8.290 nan 0.000 0.522 160 D N 1.576 122.010 120.400 0.056 0.000 2.382 160 D HA 0.464 5.006 4.640 -0.164 0.000 0.245 160 D C 0.687 177.023 176.300 0.061 0.000 1.120 160 D CA 0.119 54.153 54.000 0.056 0.000 0.890 160 D CB 0.739 41.584 40.800 0.076 0.000 1.201 160 D HN 0.061 nan 8.370 nan 0.000 0.433 161 K N 1.053 121.494 120.400 0.068 0.000 2.249 161 K HA 0.419 4.641 4.320 -0.164 0.000 0.280 161 K C -0.039 176.610 176.600 0.083 0.000 1.033 161 K CA -0.597 55.750 56.287 0.099 0.000 0.946 161 K CB 1.162 33.748 32.500 0.143 0.000 1.005 161 K HN 0.329 nan 8.250 nan 0.000 0.469 162 V N -2.071 117.891 119.914 0.081 0.000 3.130 162 V HA 0.844 4.866 4.120 -0.164 0.000 0.310 162 V C -0.799 175.321 176.094 0.043 0.000 1.158 162 V CA -1.354 60.959 62.300 0.021 0.000 1.029 162 V CB 1.976 33.762 31.823 -0.063 0.000 1.057 162 V HN 0.690 nan 8.190 nan 0.000 0.436 163 A N 1.692 124.448 122.820 -0.106 0.000 2.260 163 A HA 0.946 5.168 4.320 -0.164 0.000 0.308 163 A C 0.183 177.892 177.584 0.208 0.000 1.254 163 A CA 0.004 51.950 52.037 -0.152 0.000 0.874 163 A CB 0.467 18.925 19.000 -0.904 0.000 1.153 163 A HN 2.301 nan 8.150 nan 0.000 0.527 164 A N 2.973 125.933 122.820 0.233 0.000 2.330 164 A HA 0.662 4.884 4.320 -0.164 0.000 0.313 164 A C 0.081 177.533 177.584 -0.220 0.000 1.124 164 A CA -0.704 51.361 52.037 0.046 0.000 0.774 164 A CB 0.616 19.601 19.000 -0.025 0.000 1.198 164 A HN 0.866 nan 8.150 nan 0.000 0.465 165 R N 2.628 122.691 120.500 -0.729 0.000 2.272 165 R HA 0.458 4.699 4.340 -0.164 0.000 0.334 165 R C -1.212 174.743 176.300 -0.575 0.000 1.117 165 R CA 0.070 55.511 56.100 -1.097 0.000 0.966 165 R CB 0.119 29.469 30.300 -1.584 0.000 1.049 165 R HN 0.484 nan 8.270 nan 0.000 0.477 166 V N 4.598 124.232 119.914 -0.467 0.000 2.513 166 V HA 0.281 4.303 4.120 -0.164 0.000 0.299 166 V C -0.197 175.727 176.094 -0.284 0.000 1.035 166 V CA -0.785 61.272 62.300 -0.405 0.000 0.889 166 V CB 1.879 33.354 31.823 -0.580 0.000 0.988 166 V HN 0.597 nan 8.190 nan 0.000 0.440 167 K N 3.337 123.614 120.400 -0.204 0.000 2.316 167 K HA 0.701 4.923 4.320 -0.164 0.000 0.267 167 K C 0.260 176.815 176.600 -0.074 0.000 1.025 167 K CA -0.319 55.892 56.287 -0.127 0.000 0.896 167 K CB 1.190 33.630 32.500 -0.100 0.000 1.124 167 K HN 0.893 nan 8.250 nan 0.000 0.451 168 A N 2.819 125.606 122.820 -0.056 0.000 2.433 168 A HA -0.041 4.181 4.320 -0.164 0.000 0.250 168 A C 1.357 178.938 177.584 -0.005 0.000 1.113 168 A CA 0.037 52.065 52.037 -0.014 0.000 0.794 168 A CB 0.231 19.224 19.000 -0.011 0.000 1.067 168 A HN 0.713 nan 8.150 nan 0.000 0.510 169 V N 0.201 120.119 119.914 0.008 0.000 2.453 169 V HA -0.215 3.807 4.120 -0.164 0.000 0.252 169 V C 1.819 177.912 176.094 -0.003 0.000 1.068 169 V CA 3.086 65.389 62.300 0.005 0.000 1.070 169 V CB -0.968 30.859 31.823 0.008 0.000 0.664 169 V HN 1.047 nan 8.190 nan 0.000 0.461 170 D N -1.122 119.275 120.400 -0.005 0.000 2.349 170 D HA 0.202 4.744 4.640 -0.164 0.000 0.215 170 D C 1.523 177.815 176.300 -0.013 0.000 1.016 170 D CA 1.034 55.029 54.000 -0.008 0.000 0.870 170 D CB 0.112 40.909 40.800 -0.006 0.000 0.917 170 D HN 0.688 nan 8.370 nan 0.000 0.524 171 G N 0.039 108.827 108.800 -0.019 0.000 2.195 171 G HA2 -0.253 3.608 3.960 -0.164 0.000 0.224 171 G HA3 -0.253 3.608 3.960 -0.164 0.000 0.224 171 G C -0.148 174.731 174.900 -0.036 0.000 0.990 171 G CA 0.002 45.086 45.100 -0.028 0.000 0.639 171 G HN 0.504 nan 8.290 nan 0.000 0.514 172 D N 1.811 122.192 120.400 -0.031 0.000 2.450 172 D HA 0.314 4.855 4.640 -0.164 0.000 0.247 172 D C 0.242 176.506 176.300 -0.060 0.000 1.162 172 D CA 0.375 54.356 54.000 -0.033 0.000 0.879 172 D CB 0.479 41.268 40.800 -0.018 0.000 1.163 172 D HN 0.337 nan 8.370 nan 0.000 0.472 173 E N 3.288 123.445 120.200 -0.071 0.000 2.174 173 E HA 0.242 4.494 4.350 -0.164 0.000 0.282 173 E C -0.196 176.326 176.600 -0.131 0.000 0.992 173 E CA -0.493 55.827 56.400 -0.132 0.000 0.803 173 E CB 1.544 31.160 29.700 -0.140 0.000 1.090 173 E HN 0.431 nan 8.360 nan 0.000 0.396 174 Q N 1.942 121.623 119.800 -0.199 0.000 2.315 174 Q HA 0.229 4.471 4.340 -0.164 0.000 0.273 174 Q C -1.163 174.689 176.000 -0.247 0.000 1.053 174 Q CA -0.569 55.135 55.803 -0.165 0.000 0.817 174 Q CB 1.584 30.267 28.738 -0.092 0.000 1.326 174 Q HN 0.470 nan 8.270 nan 0.000 0.423 175 W N 4.561 125.789 121.300 -0.120 0.000 2.388 175 W HA 0.394 4.960 4.660 -0.157 0.000 0.308 175 W C 0.755 177.312 176.519 0.063 0.000 1.263 175 W CA -0.323 56.993 57.345 -0.048 0.000 1.286 175 W CB 0.267 29.705 29.460 -0.037 0.000 1.294 175 W HN 0.416 nan 8.180 nan 0.000 0.493 176 I N 1.962 122.689 120.570 0.262 0.000 2.648 176 I HA 0.565 4.637 4.170 -0.164 0.000 0.304 176 I C -0.571 175.777 176.117 0.384 0.000 1.009 176 I CA -1.524 59.919 61.300 0.238 0.000 1.114 176 I CB 1.292 39.338 38.000 0.077 0.000 1.293 176 I HN 0.121 nan 8.210 nan 0.000 0.449 177 L N 4.914 126.334 121.223 0.328 0.000 2.410 177 L HA 0.695 4.937 4.340 -0.164 0.000 0.273 177 L C -0.007 176.984 176.870 0.202 0.000 1.152 177 L CA 0.738 55.779 54.840 0.335 0.000 0.855 177 L CB 0.335 42.469 42.059 0.125 0.000 1.129 177 L HN 0.975 nan 8.230 nan 0.000 0.463 178 A N 4.510 127.447 122.820 0.194 0.000 2.581 178 A HA 0.707 4.929 4.320 -0.164 0.000 0.290 178 A C -1.349 176.304 177.584 0.116 0.000 1.119 178 A CA -0.663 51.458 52.037 0.139 0.000 0.670 178 A CB 1.108 20.184 19.000 0.126 0.000 1.280 178 A HN 0.671 nan 8.150 nan 0.000 0.425 179 E N 0.266 120.523 120.200 0.095 0.000 2.272 179 E HA 0.558 4.810 4.350 -0.164 0.000 0.269 179 E C -1.420 175.223 176.600 0.072 0.000 0.877 179 E CA -0.620 55.828 56.400 0.080 0.000 0.755 179 E CB 2.079 31.825 29.700 0.078 0.000 1.192 179 E HN 0.497 nan 8.360 nan 0.000 0.422 180 V N 4.345 124.298 119.914 0.065 0.000 2.637 180 V HA 0.013 4.035 4.120 -0.164 0.000 0.296 180 V C 1.047 177.205 176.094 0.107 0.000 1.046 180 V CA 0.084 62.442 62.300 0.096 0.000 1.066 180 V CB 1.262 33.156 31.823 0.119 0.000 0.968 180 V HN 0.681 nan 8.190 nan 0.000 0.483 181 V N 3.058 123.045 119.914 0.122 0.000 2.521 181 V HA 0.150 4.171 4.120 -0.164 0.000 0.239 181 V C 0.773 176.932 176.094 0.108 0.000 1.053 181 V CA 1.363 63.721 62.300 0.096 0.000 1.073 181 V CB 0.774 32.641 31.823 0.075 0.000 0.746 181 V HN 0.975 nan 8.190 nan 0.000 0.476 182 S N -1.467 114.318 115.700 0.142 0.000 2.625 182 S HA 0.652 5.024 4.470 -0.164 0.000 0.271 182 S C -1.618 173.094 174.600 0.187 0.000 1.161 182 S CA -0.575 57.705 58.200 0.133 0.000 0.820 182 S CB 2.217 65.459 63.200 0.070 0.000 1.137 182 S HN 0.244 nan 8.310 nan 0.000 0.470 183 Y N 0.979 121.253 120.300 -0.043 0.000 2.421 183 Y HA 0.680 5.131 4.550 -0.165 0.000 0.339 183 Y C -0.642 175.146 175.900 -0.186 0.000 0.996 183 Y CA -0.345 57.615 58.100 -0.233 0.000 1.046 183 Y CB 2.157 40.333 38.460 -0.474 0.000 1.226 183 Y HN 0.982 nan 8.280 nan 0.000 0.445 184 S N 4.035 119.273 115.700 -0.771 0.000 2.433 184 S HA 0.269 4.641 4.470 -0.164 0.000 0.310 184 S C -0.081 174.090 174.600 -0.715 0.000 1.097 184 S CA -0.391 57.515 58.200 -0.489 0.000 1.103 184 S CB 0.401 63.419 63.200 -0.303 0.000 0.992 184 S HN 0.931 nan 8.310 nan 0.000 0.469 185 H N 3.567 122.466 119.070 -0.286 0.000 2.524 185 H HA 0.193 4.652 4.556 -0.162 0.000 0.282 185 H C 2.128 177.376 175.328 -0.135 0.000 1.016 185 H CA 1.294 57.257 56.048 -0.141 0.000 1.270 185 H CB 0.118 29.890 29.762 0.017 0.000 1.394 185 H HN 0.738 nan 8.280 nan 0.000 0.568 186 A N 0.026 122.814 122.820 -0.053 0.000 1.902 186 A HA -0.172 4.050 4.320 -0.164 0.000 0.217 186 A C 2.218 179.749 177.584 -0.088 0.000 1.181 186 A CA 2.162 54.167 52.037 -0.053 0.000 0.623 186 A CB -0.550 18.418 19.000 -0.054 0.000 0.818 186 A HN 0.536 nan 8.150 nan 0.000 0.443 187 T N -5.578 108.876 114.554 -0.167 0.000 3.003 187 T HA 0.169 4.421 4.350 -0.164 0.000 0.261 187 T C 0.365 174.944 174.700 -0.202 0.000 1.003 187 T CA 0.323 62.332 62.100 -0.152 0.000 0.917 187 T CB -0.082 68.700 68.868 -0.144 0.000 1.084 187 T HN 0.373 nan 8.240 nan 0.000 0.522 188 N N 2.174 120.662 118.700 -0.354 0.000 2.738 188 N HA -0.108 4.534 4.740 -0.164 0.000 0.249 188 N C -1.100 174.176 175.510 -0.389 0.000 1.047 188 N CA 0.807 53.614 53.050 -0.405 0.000 0.707 188 N CB -0.588 37.854 38.487 -0.076 0.000 0.937 188 N HN 0.566 nan 8.380 nan 0.000 0.545 189 K N 0.630 120.657 120.400 -0.621 0.000 2.371 189 K HA 0.389 4.611 4.320 -0.164 0.000 0.251 189 K C -0.158 176.212 176.600 -0.382 0.000 0.934 189 K CA -0.520 55.580 56.287 -0.312 0.000 0.798 189 K CB 1.223 33.625 32.500 -0.163 0.000 1.204 189 K HN 0.001 nan 8.250 nan 0.000 0.427 190 Y N 0.909 121.231 120.300 0.037 0.000 2.307 190 Y HA 0.166 4.613 4.550 -0.172 0.000 0.324 190 Y C 0.765 176.691 175.900 0.043 0.000 1.238 190 Y CA -0.044 58.124 58.100 0.113 0.000 1.280 190 Y CB 1.050 39.608 38.460 0.162 0.000 1.248 190 Y HN 0.390 nan 8.280 nan 0.000 0.508 191 E N 1.912 122.249 120.200 0.228 0.000 2.175 191 E HA 0.509 4.761 4.350 -0.164 0.000 0.278 191 E C -1.292 175.414 176.600 0.176 0.000 0.969 191 E CA -0.798 55.697 56.400 0.158 0.000 0.796 191 E CB 1.722 31.474 29.700 0.085 0.000 1.104 191 E HN 0.452 nan 8.360 nan 0.000 0.395 192 V N -0.085 119.919 119.914 0.150 0.000 2.823 192 V HA 0.532 4.553 4.120 -0.164 0.000 0.312 192 V C -0.876 175.289 176.094 0.118 0.000 1.072 192 V CA -1.034 61.345 62.300 0.132 0.000 0.937 192 V CB 2.198 34.092 31.823 0.118 0.000 1.013 192 V HN 0.430 nan 8.190 nan 0.000 0.430 193 D N 2.361 122.818 120.400 0.094 0.000 2.193 193 D HA 0.335 4.876 4.640 -0.164 0.000 0.244 193 D C -0.422 175.942 176.300 0.107 0.000 1.064 193 D CA 0.119 54.162 54.000 0.071 0.000 0.845 193 D CB 1.677 42.505 40.800 0.046 0.000 1.148 193 D HN 0.797 nan 8.370 nan 0.000 0.464 194 D N 1.403 121.876 120.400 0.121 0.000 2.525 194 D HA -0.061 4.481 4.640 -0.164 0.000 0.235 194 D C 1.258 177.608 176.300 0.083 0.000 1.137 194 D CA -0.037 54.037 54.000 0.124 0.000 0.868 194 D CB 0.909 41.786 40.800 0.129 0.000 1.180 194 D HN 0.387 nan 8.370 nan 0.000 0.465 195 I N 2.268 122.888 120.570 0.083 0.000 2.830 195 I HA -0.108 3.963 4.170 -0.164 0.000 0.263 195 I C 1.037 177.183 176.117 0.048 0.000 1.230 195 I CA 0.752 62.093 61.300 0.067 0.000 1.480 195 I CB -0.576 37.469 38.000 0.075 0.000 1.095 195 I HN 0.401 nan 8.210 nan 0.000 0.455 196 D N 0.810 121.238 120.400 0.046 0.000 2.295 196 D HA 0.454 4.996 4.640 -0.164 0.000 0.248 196 D C 1.483 177.802 176.300 0.031 0.000 1.154 196 D CA 0.624 54.644 54.000 0.034 0.000 0.857 196 D CB 1.279 42.099 40.800 0.033 0.000 1.117 196 D HN 0.505 nan 8.370 nan 0.000 0.468 197 E N 3.328 123.542 120.200 0.024 0.000 2.130 197 E HA -0.255 3.997 4.350 -0.164 0.000 0.196 197 E C 1.396 178.005 176.600 0.015 0.000 0.998 197 E CA 1.788 58.199 56.400 0.018 0.000 0.806 197 E CB -0.813 28.896 29.700 0.015 0.000 0.738 197 E HN 0.827 nan 8.360 nan 0.000 0.459 198 E N -0.524 119.687 120.200 0.017 0.000 2.516 198 E HA 0.117 4.369 4.350 -0.164 0.000 0.199 198 E C 1.075 177.688 176.600 0.020 0.000 1.069 198 E CA 0.116 56.526 56.400 0.016 0.000 0.876 198 E CB 0.252 29.961 29.700 0.015 0.000 0.843 198 E HN 0.411 nan 8.360 nan 0.000 0.530 199 G N 1.560 110.377 108.800 0.028 0.000 2.857 199 G HA2 0.053 3.915 3.960 -0.164 0.000 0.326 199 G HA3 0.053 3.915 3.960 -0.164 0.000 0.326 199 G C 0.313 175.218 174.900 0.007 0.000 0.950 199 G CA -0.497 44.627 45.100 0.040 0.000 1.400 199 G HN 0.047 nan 8.290 nan 0.000 0.473 200 K N 0.848 121.241 120.400 -0.011 0.000 2.487 200 K HA 0.031 4.253 4.320 -0.164 0.000 0.192 200 K C 0.682 177.235 176.600 -0.078 0.000 1.027 200 K CA 0.150 56.418 56.287 -0.032 0.000 1.054 200 K CB 0.712 33.200 32.500 -0.019 0.000 0.824 200 K HN 0.577 nan 8.250 nan 0.000 0.510 201 E N 2.100 122.216 120.200 -0.140 0.000 2.156 201 E HA 0.098 4.350 4.350 -0.164 0.000 0.279 201 E C -0.856 175.439 176.600 -0.510 0.000 0.965 201 E CA -0.716 55.518 56.400 -0.276 0.000 0.789 201 E CB 0.913 30.450 29.700 -0.273 0.000 1.098 201 E HN -0.030 nan 8.360 nan 0.000 0.397 202 R N 4.558 124.863 120.500 -0.326 0.000 2.248 202 R HA 0.133 4.375 4.340 -0.164 0.000 0.328 202 R C -0.622 175.519 176.300 -0.265 0.000 1.067 202 R CA -0.369 55.581 56.100 -0.251 0.000 0.924 202 R CB 0.291 30.534 30.300 -0.095 0.000 1.013 202 R HN 0.594 nan 8.270 nan 0.000 0.454 203 H N 2.478 121.559 119.070 0.017 0.000 2.487 203 H HA 0.162 4.722 4.556 0.006 0.000 0.333 203 H C -0.269 175.073 175.328 0.024 0.000 1.114 203 H CA -0.395 55.659 56.048 0.010 0.000 1.310 203 H CB 1.852 31.614 29.762 0.000 0.000 1.462 203 H HN 0.477 nan 8.280 nan 0.000 0.516 204 T N 4.692 119.324 114.554 0.130 0.000 2.733 204 T HA 0.423 4.675 4.350 -0.164 0.000 0.294 204 T C 0.341 175.092 174.700 0.085 0.000 0.956 204 T CA -0.550 61.602 62.100 0.085 0.000 0.987 204 T CB 0.056 68.945 68.868 0.035 0.000 0.920 204 T HN 0.241 nan 8.240 nan 0.000 0.470 205 L N 2.958 124.250 121.223 0.114 0.000 2.408 205 L HA 0.490 4.731 4.340 -0.164 0.000 0.268 205 L C 0.689 177.649 176.870 0.151 0.000 0.986 205 L CA -1.111 53.793 54.840 0.106 0.000 0.820 205 L CB 2.219 44.338 42.059 0.100 0.000 1.303 205 L HN 0.657 nan 8.230 nan 0.000 0.411 206 S N 1.546 117.305 115.700 0.098 0.000 2.576 206 S HA 0.190 4.562 4.470 -0.164 0.000 0.272 206 S C 1.079 175.808 174.600 0.215 0.000 1.352 206 S CA -0.448 57.822 58.200 0.117 0.000 1.021 206 S CB 1.019 64.257 63.200 0.063 0.000 0.887 206 S HN 0.672 nan 8.310 nan 0.000 0.542 207 R N 1.383 122.032 120.500 0.248 0.000 2.117 207 R HA -0.172 4.070 4.340 -0.164 0.000 0.243 207 R C 2.576 179.011 176.300 0.225 0.000 1.143 207 R CA 1.959 58.255 56.100 0.326 0.000 0.968 207 R CB -0.471 29.972 30.300 0.239 0.000 0.863 207 R HN 0.883 nan 8.270 nan 0.000 0.444 208 R N 0.732 121.324 120.500 0.154 0.000 2.237 208 R HA -0.072 4.170 4.340 -0.164 0.000 0.219 208 R C 1.301 177.693 176.300 0.153 0.000 1.080 208 R CA 1.176 57.358 56.100 0.137 0.000 0.995 208 R CB -0.149 30.210 30.300 0.099 0.000 0.875 208 R HN 0.121 nan 8.270 nan 0.000 0.462 209 R N 0.839 121.395 120.500 0.094 0.000 2.334 209 R HA 0.215 4.456 4.340 -0.164 0.000 0.220 209 R C -0.605 175.731 176.300 0.059 0.000 0.917 209 R CA -0.022 56.062 56.100 -0.026 0.000 1.073 209 R CB 0.995 31.222 30.300 -0.123 0.000 1.056 209 R HN -0.011 nan 8.270 nan 0.000 0.506 210 V N 1.899 121.906 119.914 0.155 0.000 2.525 210 V HA 0.371 4.393 4.120 -0.164 0.000 0.299 210 V C -0.499 175.644 176.094 0.081 0.000 1.034 210 V CA -0.688 61.648 62.300 0.060 0.000 0.863 210 V CB 2.199 33.876 31.823 -0.244 0.000 0.999 210 V HN 0.080 nan 8.190 nan 0.000 0.423 211 I N 7.446 128.052 120.570 0.060 0.000 2.355 211 I HA 0.411 4.482 4.170 -0.164 0.000 0.288 211 I C -2.312 173.759 176.117 -0.077 0.000 0.999 211 I CA -2.104 59.163 61.300 -0.055 0.000 1.163 211 I CB 2.419 40.281 38.000 -0.231 0.000 1.316 211 I HN 0.403 nan 8.210 nan 0.000 0.454 212 P HA 0.147 nan 4.420 nan 0.000 0.271 212 P C -0.455 176.826 177.300 -0.032 0.000 1.216 212 P CA -0.042 63.059 63.100 0.002 0.000 0.771 212 P CB 0.751 32.500 31.700 0.081 0.000 0.864 213 L N 4.938 126.160 121.223 -0.001 0.000 2.453 213 L HA 0.282 4.524 4.340 -0.164 0.000 0.261 213 L C -1.788 175.090 176.870 0.013 0.000 1.179 213 L CA -2.077 52.778 54.840 0.024 0.000 0.813 213 L CB -0.269 41.848 42.059 0.096 0.000 1.110 213 L HN 0.198 nan 8.230 nan 0.000 0.466 214 P HA 0.007 nan 4.420 nan 0.000 0.266 214 P C -0.486 176.811 177.300 -0.006 0.000 1.195 214 P CA 0.159 63.279 63.100 0.033 0.000 0.768 214 P CB 0.455 32.200 31.700 0.074 0.000 0.838 215 Q N 0.516 120.302 119.800 -0.024 0.000 2.352 215 Q HA 0.112 4.354 4.340 -0.164 0.000 0.212 215 Q C -0.162 175.614 176.000 -0.373 0.000 0.888 215 Q CA 0.482 56.142 55.803 -0.239 0.000 0.934 215 Q CB 0.443 28.941 28.738 -0.401 0.000 1.093 215 Q HN 0.576 nan 8.270 nan 0.000 0.523 216 W N 0.729 122.040 121.300 0.017 0.000 3.031 216 W HA 0.428 4.992 4.660 -0.161 0.000 0.337 216 W C -0.467 176.075 176.519 0.038 0.000 1.187 216 W CA -0.931 56.449 57.345 0.059 0.000 1.166 216 W CB 1.233 30.777 29.460 0.139 0.000 1.437 216 W HN -0.268 nan 8.180 nan 0.000 0.551 217 K N 1.401 121.977 120.400 0.293 0.000 2.249 217 K HA 0.511 4.733 4.320 -0.164 0.000 0.280 217 K C 0.102 176.819 176.600 0.194 0.000 1.033 217 K CA -0.355 56.037 56.287 0.176 0.000 0.946 217 K CB 1.264 33.829 32.500 0.108 0.000 1.005 217 K HN 0.412 nan 8.250 nan 0.000 0.469 218 A N 2.864 125.750 122.820 0.109 0.000 2.366 218 A HA 0.102 4.324 4.320 -0.164 0.000 0.272 218 A C -0.122 177.493 177.584 0.051 0.000 1.135 218 A CA -0.511 51.573 52.037 0.078 0.000 0.804 218 A CB 0.182 19.186 19.000 0.007 0.000 1.064 218 A HN 0.710 nan 8.150 nan 0.000 0.499 219 N N 2.820 121.562 118.700 0.070 0.000 2.430 219 N HA 0.251 4.893 4.740 -0.164 0.000 0.265 219 N C -1.966 173.545 175.510 0.003 0.000 1.100 219 N CA -2.129 50.937 53.050 0.028 0.000 0.961 219 N CB 1.320 39.824 38.487 0.029 0.000 1.075 219 N HN 0.205 nan 8.380 nan 0.000 0.478 220 P HA -0.047 nan 4.420 nan 0.000 0.220 220 P C 0.301 177.589 177.300 -0.020 0.000 1.148 220 P CA 1.193 64.274 63.100 -0.031 0.000 0.803 220 P CB 0.362 32.031 31.700 -0.051 0.000 0.782 221 E N -1.077 119.113 120.200 -0.017 0.000 2.347 221 E HA -0.061 4.191 4.350 -0.164 0.000 0.196 221 E C 1.411 178.005 176.600 -0.011 0.000 1.008 221 E CA 1.561 57.951 56.400 -0.015 0.000 0.852 221 E CB -0.241 29.449 29.700 -0.018 0.000 0.783 221 E HN 0.418 nan 8.360 nan 0.000 0.505 222 T N -3.636 110.917 114.554 -0.002 0.000 3.010 222 T HA 0.076 4.328 4.350 -0.164 0.000 0.252 222 T C 0.589 175.302 174.700 0.022 0.000 0.963 222 T CA -0.320 61.784 62.100 0.005 0.000 0.952 222 T CB 0.405 69.274 68.868 0.001 0.000 1.182 222 T HN -0.153 nan 8.240 nan 0.000 0.495 223 D N 2.608 123.026 120.400 0.029 0.000 2.861 223 D HA 0.222 4.763 4.640 -0.164 0.000 0.357 223 D C -1.930 174.364 176.300 -0.011 0.000 1.250 223 D CA -1.149 52.864 54.000 0.022 0.000 0.802 223 D CB 1.611 42.451 40.800 0.067 0.000 1.141 223 D HN 0.273 nan 8.370 nan 0.000 0.489 224 P HA -0.185 nan 4.420 nan 0.000 0.219 224 P C 1.403 178.682 177.300 -0.034 0.000 1.146 224 P CA 1.065 64.151 63.100 -0.023 0.000 0.808 224 P CB 0.309 31.998 31.700 -0.019 0.000 0.779 225 E N 0.577 120.751 120.200 -0.043 0.000 2.409 225 E HA -0.080 4.172 4.350 -0.164 0.000 0.198 225 E C 1.321 177.862 176.600 -0.099 0.000 1.024 225 E CA 0.974 57.337 56.400 -0.061 0.000 0.861 225 E CB -0.780 28.885 29.700 -0.059 0.000 0.788 225 E HN 0.195 nan 8.360 nan 0.000 0.521 226 A N 1.143 123.899 122.820 -0.108 0.000 2.415 226 A HA 0.358 4.580 4.320 -0.164 0.000 0.248 226 A C 0.651 178.136 177.584 -0.165 0.000 1.299 226 A CA -0.375 51.566 52.037 -0.160 0.000 0.899 226 A CB -0.080 18.821 19.000 -0.164 0.000 0.997 226 A HN 0.134 nan 8.150 nan 0.000 0.506 227 L N -0.404 120.756 121.223 -0.105 0.000 2.331 227 L HA 0.516 4.758 4.340 -0.164 0.000 0.275 227 L C -0.568 176.291 176.870 -0.018 0.000 1.022 227 L CA -1.028 53.811 54.840 -0.002 0.000 0.812 227 L CB 1.330 43.425 42.059 0.060 0.000 1.257 227 L HN 0.222 nan 8.230 nan 0.000 0.435 228 F N 1.223 121.296 119.950 0.204 0.000 2.572 228 F HA 0.062 4.491 4.527 -0.164 0.000 0.370 228 F C 0.956 176.807 175.800 0.085 0.000 1.103 228 F CA -0.064 57.968 58.000 0.053 0.000 1.286 228 F CB 0.239 39.154 39.000 -0.143 0.000 1.105 228 F HN 0.389 nan 8.300 nan 0.000 0.583 229 Q N 2.635 122.561 119.800 0.211 0.000 2.354 229 Q HA 0.157 4.399 4.340 -0.164 0.000 0.244 229 Q C -0.088 175.966 176.000 0.090 0.000 0.969 229 Q CA -0.534 55.340 55.803 0.118 0.000 0.885 229 Q CB 0.667 29.444 28.738 0.065 0.000 1.241 229 Q HN 0.534 nan 8.270 nan 0.000 0.461 230 K N 2.070 122.502 120.400 0.052 0.000 2.550 230 K HA -0.137 4.085 4.320 -0.164 0.000 0.280 230 K C 0.169 176.765 176.600 -0.007 0.000 0.987 230 K CA 0.436 56.729 56.287 0.010 0.000 1.048 230 K CB 0.310 32.794 32.500 -0.027 0.000 0.879 230 K HN 0.493 nan 8.250 nan 0.000 0.491 231 E N -0.258 119.925 120.200 -0.027 0.000 4.028 231 E HA -0.245 4.007 4.350 -0.164 0.000 0.343 231 E C -0.526 176.047 176.600 -0.044 0.000 0.700 231 E CA 1.019 57.392 56.400 -0.045 0.000 1.288 231 E CB -1.192 28.485 29.700 -0.039 0.000 1.677 231 E HN 0.714 nan 8.360 nan 0.000 0.424 232 Q N 0.214 119.992 119.800 -0.036 0.000 2.337 232 Q HA 0.264 4.506 4.340 -0.164 0.000 0.270 232 Q C 0.233 176.156 176.000 -0.127 0.000 1.002 232 Q CA -0.215 55.559 55.803 -0.049 0.000 0.888 232 Q CB 0.545 29.289 28.738 0.009 0.000 1.222 232 Q HN 0.125 nan 8.270 nan 0.000 0.400 233 L N 4.629 125.783 121.223 -0.114 0.000 2.360 233 L HA 0.226 4.468 4.340 -0.164 0.000 0.276 233 L C -0.648 176.063 176.870 -0.264 0.000 1.121 233 L CA 0.121 54.874 54.840 -0.143 0.000 0.845 233 L CB 0.697 42.712 42.059 -0.074 0.000 1.143 233 L HN 0.421 nan 8.230 nan 0.000 0.452 234 V N 2.996 122.709 119.914 -0.335 0.000 3.141 234 V HA 0.592 4.614 4.120 -0.164 0.000 0.312 234 V C -0.536 175.376 176.094 -0.304 0.000 1.157 234 V CA -1.151 60.867 62.300 -0.470 0.000 1.041 234 V CB 1.918 33.288 31.823 -0.754 0.000 1.071 234 V HN 0.605 nan 8.190 nan 0.000 0.441 235 L N 2.420 123.459 121.223 -0.306 0.000 2.264 235 L HA 0.853 5.095 4.340 -0.164 0.000 0.289 235 L C 0.274 177.178 176.870 0.058 0.000 1.044 235 L CA -0.296 54.455 54.840 -0.150 0.000 0.807 235 L CB 1.280 43.114 42.059 -0.377 0.000 1.192 235 L HN 1.029 nan 8.230 nan 0.000 0.425 236 A N 3.715 126.672 122.820 0.228 0.000 2.386 236 A HA 0.649 4.871 4.320 -0.164 0.000 0.311 236 A C -1.009 176.835 177.584 0.433 0.000 1.068 236 A CA -0.661 51.562 52.037 0.311 0.000 0.743 236 A CB 1.538 20.539 19.000 0.002 0.000 1.258 236 A HN 0.570 nan 8.150 nan 0.000 0.429 237 L N 2.026 123.302 121.223 0.088 0.000 2.477 237 L HA 0.213 4.455 4.340 -0.164 0.000 0.272 237 L C -0.390 176.569 176.870 0.148 0.000 1.157 237 L CA 0.303 54.975 54.840 -0.280 0.000 0.889 237 L CB -0.176 41.503 42.059 -0.633 0.000 1.158 237 L HN 0.646 nan 8.230 nan 0.000 0.473 238 Y N 7.635 127.935 120.300 -0.000 0.000 2.377 238 Y HA 0.292 4.743 4.550 -0.165 0.000 0.330 238 Y C -1.914 173.878 175.900 -0.180 0.000 1.108 238 Y CA -2.092 55.847 58.100 -0.269 0.000 1.308 238 Y CB 0.454 38.617 38.460 -0.494 0.000 1.216 238 Y HN 0.585 nan 8.280 nan 0.000 0.518 239 P HA -0.077 nan 4.420 nan 0.000 0.263 239 P C -0.351 176.798 177.300 -0.250 0.000 1.175 239 P CA 1.157 64.024 63.100 -0.387 0.000 0.761 239 P CB 0.613 32.032 31.700 -0.469 0.000 0.794 240 Q N -1.605 118.119 119.800 -0.126 0.000 2.416 240 Q HA -0.183 4.059 4.340 -0.164 0.000 0.235 240 Q C 0.623 176.611 176.000 -0.019 0.000 0.773 240 Q CA 1.885 57.653 55.803 -0.059 0.000 1.286 240 Q CB -3.064 25.647 28.738 -0.046 0.000 1.556 240 Q HN 0.911 nan 8.270 nan 0.000 0.650 241 T N -4.159 110.385 114.554 -0.017 0.000 2.910 241 T HA 0.693 4.945 4.350 -0.164 0.000 0.287 241 T C 0.634 175.287 174.700 -0.078 0.000 1.050 241 T CA 0.000 62.108 62.100 0.012 0.000 1.011 241 T CB 2.259 71.206 68.868 0.131 0.000 1.195 241 T HN 0.646 nan 8.240 nan 0.000 0.540 242 T N -1.543 112.968 114.554 -0.071 0.000 3.308 242 T HA 0.467 4.719 4.350 -0.164 0.000 0.270 242 T C -0.056 174.550 174.700 -0.156 0.000 0.992 242 T CA -0.597 61.411 62.100 -0.153 0.000 0.931 242 T CB -1.253 67.567 68.868 -0.079 0.000 1.142 242 T HN 0.663 nan 8.240 nan 0.000 0.525 243 C N 0.859 120.070 119.300 -0.149 0.000 2.634 243 C HA 0.758 5.120 4.460 -0.164 0.000 0.313 243 C C -0.591 174.210 174.990 -0.315 0.000 1.198 243 C CA -1.111 57.816 59.018 -0.152 0.000 1.605 243 C CB 0.869 28.560 27.740 -0.081 0.000 2.196 243 C HN 0.639 nan 8.230 nan 0.000 0.486 244 F N 1.569 121.392 119.950 -0.212 0.000 2.399 244 F HA 0.640 5.066 4.527 -0.169 0.000 0.334 244 F C -0.089 175.478 175.800 -0.389 0.000 1.097 244 F CA -0.157 57.779 58.000 -0.107 0.000 1.076 244 F CB 0.790 39.753 39.000 -0.061 0.000 1.162 244 F HN 0.483 nan 8.300 nan 0.000 0.495 245 Y N 0.015 120.556 120.300 0.401 0.000 2.588 245 Y HA 0.496 4.949 4.550 -0.161 0.000 0.343 245 Y C -0.284 175.787 175.900 0.286 0.000 1.065 245 Y CA -1.591 56.705 58.100 0.327 0.000 1.038 245 Y CB 1.505 40.146 38.460 0.301 0.000 1.297 245 Y HN 0.359 nan 8.280 nan 0.000 0.467 246 R N 1.408 122.111 120.500 0.339 0.000 2.570 246 R HA 0.601 4.843 4.340 -0.164 0.000 0.277 246 R C -0.655 175.716 176.300 0.118 0.000 1.039 246 R CA 0.178 56.368 56.100 0.150 0.000 1.065 246 R CB 0.225 30.593 30.300 0.114 0.000 0.964 246 R HN 0.703 nan 8.270 nan 0.000 0.428 247 A N 3.161 125.939 122.820 -0.071 0.000 2.612 247 A HA 0.545 4.767 4.320 -0.164 0.000 0.293 247 A C -1.376 176.106 177.584 -0.170 0.000 1.075 247 A CA -0.813 51.101 52.037 -0.205 0.000 0.680 247 A CB 1.335 19.892 19.000 -0.738 0.000 1.279 247 A HN 0.520 nan 8.150 nan 0.000 0.411 248 L N 1.823 122.970 121.223 -0.127 0.000 2.325 248 L HA 0.446 4.688 4.340 -0.164 0.000 0.278 248 L C -0.368 176.411 176.870 -0.152 0.000 1.023 248 L CA -0.999 53.760 54.840 -0.135 0.000 0.811 248 L CB 1.403 43.383 42.059 -0.131 0.000 1.249 248 L HN 0.522 nan 8.230 nan 0.000 0.431 249 I N 2.097 122.583 120.570 -0.140 0.000 2.598 249 I HA -0.081 3.991 4.170 -0.164 0.000 0.284 249 I C 0.906 177.038 176.117 0.025 0.000 1.140 249 I CA 0.540 61.796 61.300 -0.072 0.000 1.420 249 I CB 0.590 38.562 38.000 -0.048 0.000 1.387 249 I HN 0.702 nan 8.210 nan 0.000 0.553 250 H N 5.672 124.720 119.070 -0.037 0.000 2.406 250 H HA 0.497 4.954 4.556 -0.164 0.000 0.304 250 H C 0.033 175.370 175.328 0.016 0.000 1.042 250 H CA 0.907 56.937 56.048 -0.029 0.000 1.360 250 H CB 0.804 30.546 29.762 -0.033 0.000 1.448 250 H HN 0.669 nan 8.280 nan 0.000 0.553 251 A N 1.028 123.872 122.820 0.039 0.000 2.488 251 A HA 0.478 4.700 4.320 -0.164 0.000 0.295 251 A C -2.813 174.850 177.584 0.132 0.000 1.045 251 A CA -1.501 50.536 52.037 -0.000 0.000 0.703 251 A CB 1.388 20.355 19.000 -0.054 0.000 1.271 251 A HN 0.162 nan 8.150 nan 0.000 0.400 252 P HA 0.340 nan 4.420 nan 0.000 0.274 252 P C -2.694 174.528 177.300 -0.131 0.000 1.256 252 P CA -1.173 61.936 63.100 0.016 0.000 0.795 252 P CB -0.268 31.449 31.700 0.030 0.000 1.038 253 P HA 0.072 nan 4.420 nan 0.000 0.268 253 P C 0.820 178.049 177.300 -0.118 0.000 1.204 253 P CA 0.372 63.351 63.100 -0.202 0.000 0.768 253 P CB 0.104 31.643 31.700 -0.269 0.000 0.842 254 Q N 3.625 123.382 119.800 -0.072 0.000 2.163 254 Q HA -0.007 4.234 4.340 -0.164 0.000 0.198 254 Q C 1.205 177.178 176.000 -0.045 0.000 0.954 254 Q CA 1.126 56.900 55.803 -0.049 0.000 0.851 254 Q CB -0.095 28.623 28.738 -0.033 0.000 0.928 254 Q HN 0.514 nan 8.270 nan 0.000 0.459 255 R N -0.400 120.073 120.500 -0.046 0.000 2.832 255 R HA 0.319 4.561 4.340 -0.164 0.000 0.271 255 R C -1.946 174.330 176.300 -0.041 0.000 0.996 255 R CA -1.944 54.135 56.100 -0.035 0.000 0.977 255 R CB 1.622 31.907 30.300 -0.024 0.000 1.168 255 R HN 0.068 nan 8.270 nan 0.000 0.482 256 P HA -0.240 nan 4.420 nan 0.000 0.218 256 P C 0.806 178.094 177.300 -0.019 0.000 1.148 256 P CA 1.535 64.623 63.100 -0.020 0.000 0.822 256 P CB 0.213 31.910 31.700 -0.005 0.000 0.784 257 Q N -0.888 118.902 119.800 -0.016 0.000 2.378 257 Q HA -0.016 4.226 4.340 -0.164 0.000 0.205 257 Q C 0.147 176.138 176.000 -0.016 0.000 0.954 257 Q CA 0.459 56.256 55.803 -0.010 0.000 0.901 257 Q CB -0.525 28.210 28.738 -0.004 0.000 0.981 257 Q HN 0.145 nan 8.270 nan 0.000 0.483 258 D N 2.070 122.450 120.400 -0.033 0.000 2.341 258 D HA 0.119 4.661 4.640 -0.164 0.000 0.245 258 D C -0.518 175.750 176.300 -0.053 0.000 1.106 258 D CA -0.139 53.839 54.000 -0.037 0.000 0.905 258 D CB 0.847 41.619 40.800 -0.047 0.000 1.202 258 D HN 0.112 nan 8.370 nan 0.000 0.426 259 D N 0.316 120.709 120.400 -0.011 0.000 2.358 259 D HA 0.068 4.610 4.640 -0.164 0.000 0.244 259 D C 0.079 176.376 176.300 -0.004 0.000 1.163 259 D CA 0.010 54.026 54.000 0.027 0.000 0.945 259 D CB 0.274 41.128 40.800 0.090 0.000 1.152 259 D HN 0.224 nan 8.370 nan 0.000 0.451 260 Y N 0.139 120.482 120.300 0.070 0.000 2.480 260 Y HA 0.078 4.530 4.550 -0.164 0.000 0.338 260 Y C 1.273 177.210 175.900 0.061 0.000 1.220 260 Y CA 0.391 58.531 58.100 0.066 0.000 1.430 260 Y CB 0.635 39.138 38.460 0.071 0.000 1.311 260 Y HN 0.045 nan 8.280 nan 0.000 0.575 261 S N 2.697 118.545 115.700 0.245 0.000 2.462 261 S HA 0.689 5.061 4.470 -0.164 0.000 0.294 261 S C -0.983 173.719 174.600 0.171 0.000 1.144 261 S CA -0.659 57.657 58.200 0.193 0.000 1.088 261 S CB -0.045 63.290 63.200 0.226 0.000 1.009 261 S HN 0.600 nan 8.310 nan 0.000 0.484 262 V N 3.701 123.653 119.914 0.064 0.000 3.040 262 V HA 0.678 4.700 4.120 -0.164 0.000 0.312 262 V C -1.229 174.801 176.094 -0.107 0.000 1.115 262 V CA -1.090 61.165 62.300 -0.076 0.000 0.998 262 V CB 1.774 33.412 31.823 -0.309 0.000 1.042 262 V HN 0.780 nan 8.190 nan 0.000 0.433 263 L N 3.293 124.434 121.223 -0.135 0.000 2.277 263 L HA 0.533 4.775 4.340 -0.164 0.000 0.284 263 L C -0.706 176.189 176.870 0.042 0.000 1.028 263 L CA -0.149 54.663 54.840 -0.047 0.000 0.835 263 L CB 0.926 42.915 42.059 -0.117 0.000 1.215 263 L HN 0.594 nan 8.230 nan 0.000 0.425 264 F N 1.438 121.468 119.950 0.135 0.000 2.471 264 F HA 0.120 4.548 4.527 -0.164 0.000 0.353 264 F C 1.218 177.085 175.800 0.111 0.000 1.113 264 F CA -0.198 57.891 58.000 0.148 0.000 1.262 264 F CB 0.608 39.708 39.000 0.166 0.000 1.146 264 F HN 0.438 nan 8.300 nan 0.000 0.578 265 E N 1.818 122.143 120.200 0.208 0.000 2.384 265 E HA 0.084 4.336 4.350 -0.164 0.000 0.266 265 E C -0.903 175.678 176.600 -0.032 0.000 1.012 265 E CA 0.242 56.584 56.400 -0.097 0.000 0.901 265 E CB 0.518 30.157 29.700 -0.101 0.000 0.967 265 E HN 0.334 nan 8.360 nan 0.000 0.435 266 D N 1.873 122.213 120.400 -0.099 0.000 2.333 266 D HA -0.008 4.534 4.640 -0.164 0.000 0.225 266 D C 0.344 176.658 176.300 0.023 0.000 1.345 266 D CA -0.294 53.705 54.000 -0.001 0.000 0.971 266 D CB 0.795 41.673 40.800 0.131 0.000 1.451 266 D HN 0.403 nan 8.370 nan 0.000 0.561 267 T N -0.612 113.926 114.554 -0.026 0.000 3.155 267 T HA -0.094 4.158 4.350 -0.164 0.000 0.264 267 T C 1.589 176.285 174.700 -0.007 0.000 1.160 267 T CA 1.109 63.194 62.100 -0.025 0.000 1.075 267 T CB -0.118 68.725 68.868 -0.041 0.000 0.921 267 T HN 0.214 nan 8.240 nan 0.000 0.533 268 S N -0.699 115.002 115.700 0.003 0.000 2.522 268 S HA 0.142 4.514 4.470 -0.164 0.000 0.227 268 S C 0.112 174.601 174.600 -0.186 0.000 0.986 268 S CA -0.633 57.511 58.200 -0.093 0.000 0.929 268 S CB -0.673 62.441 63.200 -0.144 0.000 0.769 268 S HN 0.617 nan 8.310 nan 0.000 0.529 269 Y N 0.413 120.698 120.300 -0.025 0.000 2.352 269 Y HA 0.672 5.123 4.550 -0.164 0.000 0.326 269 Y C 1.504 177.402 175.900 -0.003 0.000 1.166 269 Y CA -0.432 57.666 58.100 -0.002 0.000 1.182 269 Y CB 1.197 39.672 38.460 0.024 0.000 1.216 269 Y HN 0.091 nan 8.280 nan 0.000 0.474 270 A N 0.899 123.808 122.820 0.149 0.000 1.969 270 A HA -0.178 4.044 4.320 -0.164 0.000 0.218 270 A C 1.499 179.143 177.584 0.101 0.000 1.169 270 A CA 1.816 53.906 52.037 0.087 0.000 0.635 270 A CB -0.535 18.505 19.000 0.066 0.000 0.810 270 A HN 0.861 nan 8.150 nan 0.000 0.445 271 D N -2.357 118.133 120.400 0.149 0.000 2.340 271 D HA 0.273 4.814 4.640 -0.164 0.000 0.220 271 D C 1.157 177.548 176.300 0.151 0.000 1.039 271 D CA 0.861 54.954 54.000 0.155 0.000 0.866 271 D CB -0.523 40.381 40.800 0.173 0.000 0.913 271 D HN 0.737 nan 8.370 nan 0.000 0.523 272 G N -0.750 108.087 108.800 0.062 0.000 2.176 272 G HA2 -0.269 3.593 3.960 -0.164 0.000 0.253 272 G HA3 -0.269 3.593 3.960 -0.164 0.000 0.253 272 G C -0.328 174.290 174.900 -0.469 0.000 0.979 272 G CA 0.322 45.315 45.100 -0.178 0.000 0.641 272 G HN 0.410 nan 8.290 nan 0.000 0.530 273 Y N 0.734 121.043 120.300 0.015 0.000 2.512 273 Y HA 0.626 5.078 4.550 -0.164 0.000 0.348 273 Y C 0.763 176.442 175.900 -0.368 0.000 0.990 273 Y CA -0.455 57.594 58.100 -0.086 0.000 1.033 273 Y CB 1.835 40.243 38.460 -0.086 0.000 1.259 273 Y HN 0.413 nan 8.280 nan 0.000 0.461 274 S N 2.191 117.788 115.700 -0.171 0.000 2.589 274 S HA 0.427 4.799 4.470 -0.164 0.000 0.265 274 S C -2.629 171.744 174.600 -0.379 0.000 1.342 274 S CA -1.074 56.854 58.200 -0.453 0.000 1.005 274 S CB 0.591 63.827 63.200 0.061 0.000 0.909 274 S HN 0.337 nan 8.310 nan 0.000 0.555 275 P HA 0.278 nan 4.420 nan 0.000 0.271 275 P C -2.595 174.625 177.300 -0.133 0.000 1.244 275 P CA -1.274 61.706 63.100 -0.200 0.000 0.793 275 P CB -0.904 30.737 31.700 -0.097 0.000 0.984 276 P HA 0.080 nan 4.420 nan 0.000 0.261 276 P C -0.722 176.569 177.300 -0.015 0.000 1.183 276 P CA 1.004 64.010 63.100 -0.156 0.000 0.761 276 P CB 0.151 31.736 31.700 -0.191 0.000 0.785 277 L N 3.519 124.776 121.223 0.056 0.000 2.381 277 L HA 0.429 4.670 4.340 -0.164 0.000 0.268 277 L C 0.187 177.127 176.870 0.117 0.000 0.997 277 L CA -0.991 53.904 54.840 0.092 0.000 0.818 277 L CB 1.901 44.054 42.059 0.156 0.000 1.310 277 L HN 0.180 nan 8.230 nan 0.000 0.416 278 N N 1.694 120.449 118.700 0.092 0.000 2.422 278 N HA 0.409 5.051 4.740 -0.164 0.000 0.264 278 N C -0.965 174.631 175.510 0.142 0.000 1.063 278 N CA -0.119 52.997 53.050 0.110 0.000 0.959 278 N CB 1.740 40.273 38.487 0.077 0.000 1.087 278 N HN 0.174 nan 8.380 nan 0.000 0.483 279 V N 1.195 121.225 119.914 0.194 0.000 2.577 279 V HA 0.601 4.623 4.120 -0.164 0.000 0.303 279 V C 0.304 176.565 176.094 0.279 0.000 1.042 279 V CA -1.248 61.197 62.300 0.242 0.000 0.872 279 V CB 1.513 33.488 31.823 0.253 0.000 0.998 279 V HN 0.734 nan 8.190 nan 0.000 0.423 280 A N 3.189 126.168 122.820 0.265 0.000 2.406 280 A HA 0.290 4.512 4.320 -0.164 0.000 0.243 280 A C 1.112 178.823 177.584 0.211 0.000 1.082 280 A CA 0.006 52.153 52.037 0.183 0.000 0.786 280 A CB 0.221 19.279 19.000 0.097 0.000 1.029 280 A HN 0.926 nan 8.150 nan 0.000 0.495 281 Q N -0.088 119.808 119.800 0.160 0.000 2.181 281 Q HA -0.206 4.035 4.340 -0.164 0.000 0.205 281 Q C 2.031 178.110 176.000 0.132 0.000 0.980 281 Q CA 1.792 57.741 55.803 0.243 0.000 0.862 281 Q CB -0.120 28.704 28.738 0.144 0.000 0.905 281 Q HN 0.768 nan 8.270 nan 0.000 0.429 282 R N -0.233 120.206 120.500 -0.100 0.000 2.152 282 R HA -0.155 4.087 4.340 -0.164 0.000 0.232 282 R C 0.429 176.648 176.300 -0.135 0.000 1.117 282 R CA 1.133 57.069 56.100 -0.274 0.000 0.981 282 R CB 0.204 30.104 30.300 -0.666 0.000 0.870 282 R HN 0.220 nan 8.270 nan 0.000 0.451 283 Y N -1.169 119.279 120.300 0.247 0.000 2.720 283 Y HA 0.322 4.774 4.550 -0.164 0.000 0.268 283 Y C -0.744 175.366 175.900 0.350 0.000 1.142 283 Y CA -0.847 57.452 58.100 0.332 0.000 1.193 283 Y CB 0.919 39.479 38.460 0.167 0.000 1.176 283 Y HN -0.257 nan 8.280 nan 0.000 0.542 284 V N 1.731 121.854 119.914 0.348 0.000 2.443 284 V HA 0.630 4.652 4.120 -0.164 0.000 0.293 284 V C -0.279 175.884 176.094 0.114 0.000 1.021 284 V CA -1.081 61.301 62.300 0.137 0.000 0.848 284 V CB 1.735 33.518 31.823 -0.067 0.000 0.998 284 V HN 0.002 nan 8.190 nan 0.000 0.424 285 V N 2.000 121.866 119.914 -0.080 0.000 3.074 285 V HA 1.020 5.042 4.120 -0.164 0.000 0.314 285 V C 0.291 176.215 176.094 -0.284 0.000 1.117 285 V CA -0.999 61.257 62.300 -0.074 0.000 1.014 285 V CB 1.932 33.637 31.823 -0.196 0.000 1.057 285 V HN 1.068 nan 8.190 nan 0.000 0.438 286 A N 0.841 123.618 122.820 -0.072 0.000 2.477 286 A HA 0.487 4.709 4.320 -0.164 0.000 0.246 286 A C 0.221 177.659 177.584 -0.243 0.000 1.078 286 A CA 0.241 52.199 52.037 -0.131 0.000 0.770 286 A CB 0.020 19.071 19.000 0.085 0.000 1.011 286 A HN 1.621 nan 8.150 nan 0.000 0.494 287 C N 2.955 122.110 119.300 -0.241 0.000 2.273 287 C HA 0.761 5.123 4.460 -0.164 0.000 0.328 287 C C 0.652 175.576 174.990 -0.110 0.000 1.275 287 C CA 0.359 59.254 59.018 -0.206 0.000 1.704 287 C CB -0.614 27.016 27.740 -0.183 0.000 2.326 287 C HN 1.151 nan 8.230 nan 0.000 0.517 288 K N 0.000 120.353 120.400 -0.078 0.000 2.780 288 K HA 0.000 4.222 4.320 -0.164 0.000 0.191 288 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 288 K CB 0.000 32.508 32.500 0.013 0.000 1.064 288 K HN 0.000 nan 8.250 nan 0.000 0.543