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 3met_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 3.857 3.960 -0.171 0.000 0.244 114 G C 0.000 174.904 174.900 0.007 0.000 0.946 114 G CA 0.000 45.103 45.100 0.006 0.000 0.502 115 R N -0.293 120.211 120.500 0.007 0.000 2.096 115 R HA -0.028 4.210 4.340 -0.171 0.000 0.235 115 R C 2.444 178.748 176.300 0.007 0.000 1.127 115 R CA 1.560 57.665 56.100 0.008 0.000 0.968 115 R CB -0.225 30.080 30.300 0.008 0.000 0.861 115 R HN 0.411 nan 8.270 nan 0.000 0.440 116 R N -0.060 120.443 120.500 0.005 0.000 2.096 116 R HA -0.110 4.128 4.340 -0.171 0.000 0.240 116 R C 2.325 178.627 176.300 0.003 0.000 1.139 116 R CA 1.730 57.831 56.100 0.003 0.000 0.952 116 R CB -1.032 29.268 30.300 0.001 0.000 0.854 116 R HN 0.495 nan 8.270 nan 0.000 0.436 117 G N 0.301 109.104 108.800 0.005 0.000 2.408 117 G HA2 -0.156 3.701 3.960 -0.171 0.000 0.217 117 G HA3 -0.156 3.701 3.960 -0.171 0.000 0.217 117 G C 1.607 176.513 174.900 0.010 0.000 1.150 117 G CA 0.518 45.622 45.100 0.007 0.000 0.776 117 G HN 0.146 nan 8.290 nan 0.000 0.542 118 V N 1.092 121.013 119.914 0.011 0.000 2.295 118 V HA -0.019 3.998 4.120 -0.171 0.000 0.246 118 V C 2.039 178.143 176.094 0.016 0.000 1.049 118 V CA 0.699 63.008 62.300 0.014 0.000 1.024 118 V CB -0.493 31.338 31.823 0.014 0.000 0.648 118 V HN 0.236 nan 8.190 nan 0.000 0.447 122 L N 1.993 123.242 121.223 0.044 0.000 2.042 122 L HA 0.289 4.526 4.340 -0.171 0.000 0.210 122 L C 2.526 179.453 176.870 0.096 0.000 1.076 122 L CA 2.195 57.071 54.840 0.060 0.000 0.749 122 L CB -1.953 40.136 42.059 0.051 0.000 0.893 122 L HN 0.438 nan 8.230 nan 0.000 0.432 123 L N -1.034 120.244 121.223 0.091 0.000 2.046 123 L HA -0.239 3.999 4.340 -0.171 0.000 0.208 123 L C 3.162 180.172 176.870 0.233 0.000 1.077 123 L CA 1.361 56.298 54.840 0.162 0.000 0.747 123 L CB -0.638 41.435 42.059 0.024 0.000 0.896 123 L HN 0.531 nan 8.230 nan 0.000 0.432 124 Q N -0.225 119.657 119.800 0.136 0.000 2.050 124 Q HA -0.266 3.971 4.340 -0.171 0.000 0.202 124 Q C 2.080 178.136 176.000 0.093 0.000 0.980 124 Q CA 1.737 57.608 55.803 0.114 0.000 0.840 124 Q CB -0.326 28.454 28.738 0.070 0.000 0.898 124 Q HN 0.455 nan 8.270 nan 0.000 0.424 125 Q N 0.360 120.207 119.800 0.078 0.000 2.014 125 Q HA -0.162 4.075 4.340 -0.171 0.000 0.207 125 Q C 2.188 178.222 176.000 0.058 0.000 0.993 125 Q CA 2.437 58.275 55.803 0.058 0.000 0.850 125 Q CB -0.619 28.150 28.738 0.052 0.000 0.916 125 Q HN 0.235 nan 8.270 nan 0.000 0.417 126 S N -0.500 115.253 115.700 0.088 0.000 2.356 126 S HA -0.007 4.361 4.470 -0.171 0.000 0.223 126 S C 0.924 175.517 174.600 -0.013 0.000 1.032 126 S CA 0.571 58.809 58.200 0.065 0.000 1.005 126 S CB -0.805 62.479 63.200 0.141 0.000 0.867 126 S HN 0.634 nan 8.310 nan 0.000 0.449 130 L N 4.674 125.877 121.223 -0.032 0.000 2.597 130 L HA 0.408 4.646 4.340 -0.171 0.000 0.271 130 L C -2.477 174.390 176.870 -0.005 0.000 1.157 130 L CA -1.308 53.506 54.840 -0.044 0.000 0.928 130 L CB 0.016 42.046 42.059 -0.048 0.000 1.216 130 L HN -0.020 nan 8.230 nan 0.000 0.481 131 P HA 0.033 nan 4.420 nan 0.000 0.268 131 P C -0.768 176.653 177.300 0.202 0.000 1.205 131 P CA -0.397 62.736 63.100 0.056 0.000 0.771 131 P CB 0.544 32.245 31.700 0.001 0.000 0.858 132 L N 4.430 125.770 121.223 0.196 0.000 2.367 132 L HA 0.227 4.465 4.340 -0.171 0.000 0.275 132 L C -0.297 176.782 176.870 0.348 0.000 1.129 132 L CA -0.260 54.717 54.840 0.227 0.000 0.839 132 L CB -0.226 41.897 42.059 0.107 0.000 1.133 132 L HN 0.443 nan 8.230 nan 0.000 0.453 133 W N 7.769 129.171 121.300 0.171 0.000 2.419 133 W HA 0.232 4.790 4.660 -0.171 0.000 0.312 133 W C -1.206 175.284 176.519 -0.048 0.000 1.323 133 W CA -0.698 56.628 57.345 -0.032 0.000 1.293 133 W CB 0.709 30.006 29.460 -0.271 0.000 1.324 133 W HN 0.300 nan 8.180 nan 0.000 0.512 134 I N 7.853 127.914 120.570 -0.848 0.000 2.502 134 I HA 0.198 4.265 4.170 -0.171 0.000 0.276 134 I C 0.898 176.400 176.117 -1.026 0.000 1.057 134 I CA -0.233 60.655 61.300 -0.686 0.000 1.163 134 I CB 0.235 38.030 38.000 -0.342 0.000 1.288 134 I HN 0.471 nan 8.210 nan 0.000 0.479 135 G N 5.867 114.094 108.800 -0.955 0.000 2.557 135 G HA2 0.555 4.413 3.960 -0.171 0.000 0.292 135 G HA3 0.555 4.413 3.960 -0.171 0.000 0.292 135 G C -0.296 174.457 174.900 -0.245 0.000 1.237 135 G CA -0.447 44.329 45.100 -0.539 0.000 0.978 135 G HN 0.613 nan 8.290 nan 0.000 0.498 136 K N -0.698 119.628 120.400 -0.124 0.000 2.350 136 K HA 0.613 4.830 4.320 -0.171 0.000 0.241 136 K C -2.933 173.650 176.600 -0.027 0.000 0.994 136 K CA -1.788 54.453 56.287 -0.076 0.000 0.839 136 K CB 1.785 34.241 32.500 -0.073 0.000 1.244 136 K HN 0.124 nan 8.250 nan 0.000 0.443 137 P HA -0.038 nan 4.420 nan 0.000 0.261 137 P C 0.497 177.796 177.300 -0.001 0.000 1.173 137 P CA 1.660 64.754 63.100 -0.009 0.000 0.760 137 P CB 0.386 32.077 31.700 -0.014 0.000 0.783 138 G N 2.097 110.901 108.800 0.006 0.000 2.258 138 G HA2 -0.186 3.671 3.960 -0.171 0.000 0.233 138 G HA3 -0.186 3.671 3.960 -0.171 0.000 0.233 138 G C -0.045 174.868 174.900 0.022 0.000 1.006 138 G CA -0.266 44.839 45.100 0.008 0.000 0.620 138 G HN 0.529 nan 8.290 nan 0.000 0.511 139 D N 1.751 122.180 120.400 0.049 0.000 2.341 139 D HA 0.519 5.056 4.640 -0.171 0.000 0.245 139 D C 0.776 177.127 176.300 0.086 0.000 1.106 139 D CA 0.266 54.324 54.000 0.096 0.000 0.905 139 D CB 1.086 42.008 40.800 0.203 0.000 1.202 139 D HN 0.764 nan 8.370 nan 0.000 0.426 140 K N 0.280 120.691 120.400 0.018 0.000 2.156 140 K HA 0.637 4.855 4.320 -0.171 0.000 0.250 140 K C -2.744 173.687 176.600 -0.282 0.000 0.955 140 K CA -1.881 54.356 56.287 -0.083 0.000 0.855 140 K CB 0.919 33.347 32.500 -0.121 0.000 1.101 140 K HN 0.030 nan 8.250 nan 0.000 0.434 141 P HA 0.104 nan 4.420 nan 0.000 0.268 141 P C -2.397 174.349 177.300 -0.923 0.000 1.204 141 P CA -0.879 61.610 63.100 -1.019 0.000 0.768 141 P CB -0.065 31.244 31.700 -0.653 0.000 0.842 142 P HA 0.307 nan 4.420 nan 0.000 0.279 142 P C -2.643 174.366 177.300 -0.485 0.000 1.282 142 P CA -2.180 60.456 63.100 -0.773 0.000 0.788 142 P CB -1.026 30.134 31.700 -0.900 0.000 1.139 143 P HA 0.029 nan 4.420 nan 0.000 0.263 143 P C 0.451 177.680 177.300 -0.120 0.000 1.175 143 P CA 0.694 63.670 63.100 -0.207 0.000 0.761 143 P CB -0.171 31.415 31.700 -0.191 0.000 0.794 144 L N -0.995 120.162 121.223 -0.109 0.000 4.496 144 L HA -0.236 4.002 4.340 -0.171 0.000 0.419 144 L C 0.362 177.332 176.870 0.166 0.000 1.139 144 L CA -0.010 54.827 54.840 -0.005 0.000 0.975 144 L CB -2.291 39.750 42.059 -0.029 0.000 2.099 144 L HN 0.480 nan 8.230 nan 0.000 0.818 145 C N 1.502 120.826 119.300 0.040 0.000 2.281 145 C HA 0.591 4.948 4.460 -0.171 0.000 0.336 145 C C 1.908 176.879 174.990 -0.033 0.000 1.217 145 C CA 0.467 59.511 59.018 0.044 0.000 1.730 145 C CB -0.601 26.923 27.740 -0.360 0.000 2.338 145 C HN 0.911 nan 8.230 nan 0.000 0.521 146 G N 5.202 114.034 108.800 0.054 0.000 2.629 146 G HA2 -0.232 3.625 3.960 -0.171 0.000 0.313 146 G HA3 -0.232 3.625 3.960 -0.171 0.000 0.313 146 G C 1.118 175.957 174.900 -0.102 0.000 1.217 146 G CA 0.600 45.711 45.100 0.017 0.000 0.994 146 G HN 1.971 nan 8.290 nan 0.000 0.549 147 A N -0.215 122.397 122.820 -0.346 0.000 2.251 147 A HA 0.508 4.726 4.320 -0.171 0.000 0.209 147 A C 1.188 178.513 177.584 -0.431 0.000 1.187 147 A CA 0.722 52.297 52.037 -0.770 0.000 0.823 147 A CB -0.139 17.854 19.000 -1.680 0.000 0.846 147 A HN 0.689 nan 8.150 nan 0.000 0.486 148 I N 2.463 122.866 120.570 -0.278 0.000 2.587 148 I HA 0.115 4.182 4.170 -0.171 0.000 0.284 148 I C -2.115 173.901 176.117 -0.169 0.000 1.134 148 I CA -2.436 58.731 61.300 -0.222 0.000 1.410 148 I CB -0.414 37.444 38.000 -0.236 0.000 1.392 148 I HN 0.115 nan 8.210 nan 0.000 0.545 149 P HA 0.140 nan 4.420 nan 0.000 0.272 149 P C -0.357 176.862 177.300 -0.136 0.000 1.240 149 P CA -0.477 62.560 63.100 -0.105 0.000 0.791 149 P CB 0.722 32.382 31.700 -0.067 0.000 0.978 150 A N 2.158 124.886 122.820 -0.153 0.000 2.520 150 A HA 0.143 4.360 4.320 -0.171 0.000 0.235 150 A C 0.702 178.212 177.584 -0.123 0.000 1.065 150 A CA 0.185 52.076 52.037 -0.244 0.000 0.764 150 A CB -0.818 18.041 19.000 -0.234 0.000 1.002 150 A HN 0.537 nan 8.150 nan 0.000 0.502 151 S N 0.956 116.587 115.700 -0.116 0.000 2.566 151 S HA 0.237 4.605 4.470 -0.171 0.000 0.280 151 S C 1.810 176.443 174.600 0.055 0.000 1.343 151 S CA 0.213 58.406 58.200 -0.011 0.000 1.036 151 S CB 0.859 64.076 63.200 0.028 0.000 0.866 151 S HN 1.098 nan 8.310 nan 0.000 0.526 152 G N 0.576 109.402 108.800 0.043 0.000 2.450 152 G HA2 -0.137 3.720 3.960 -0.171 0.000 0.220 152 G HA3 -0.137 3.720 3.960 -0.171 0.000 0.220 152 G C 0.727 175.673 174.900 0.076 0.000 1.130 152 G CA 1.056 46.188 45.100 0.052 0.000 0.760 152 G HN 0.873 nan 8.290 nan 0.000 0.557 153 D N -1.096 119.357 120.400 0.087 0.000 2.463 153 D HA 0.385 4.922 4.640 -0.171 0.000 0.224 153 D C 0.284 176.634 176.300 0.082 0.000 1.174 153 D CA -0.909 53.135 54.000 0.074 0.000 0.829 153 D CB -0.319 40.514 40.800 0.055 0.000 0.993 153 D HN 0.358 nan 8.370 nan 0.000 0.497 154 Y N 0.524 120.819 120.300 -0.009 0.000 2.411 154 Y HA 0.412 4.859 4.550 -0.170 0.000 0.333 154 Y C -0.142 175.727 175.900 -0.051 0.000 1.186 154 Y CA -0.383 57.708 58.100 -0.015 0.000 1.381 154 Y CB 1.281 39.743 38.460 0.004 0.000 1.273 154 Y HN 0.026 nan 8.280 nan 0.000 0.546 155 V N 6.631 126.073 119.914 -0.786 0.000 2.444 155 V HA 0.614 4.631 4.120 -0.171 0.000 0.294 155 V C 0.046 175.573 176.094 -0.945 0.000 1.022 155 V CA -0.908 60.931 62.300 -0.769 0.000 0.850 155 V CB 0.908 32.206 31.823 -0.874 0.000 0.992 155 V HN 1.056 nan 8.190 nan 0.000 0.426 156 A N 5.207 127.789 122.820 -0.397 0.000 2.425 156 A HA 0.562 4.780 4.320 -0.171 0.000 0.242 156 A C 0.568 178.145 177.584 -0.012 0.000 1.077 156 A CA -0.199 51.757 52.037 -0.136 0.000 0.781 156 A CB 0.294 19.340 19.000 0.077 0.000 1.020 156 A HN 0.738 nan 8.150 nan 0.000 0.494 157 R N 1.114 121.628 120.500 0.024 0.000 2.536 157 R HA 0.506 4.744 4.340 -0.171 0.000 0.279 157 R C -2.835 173.514 176.300 0.082 0.000 1.001 157 R CA -1.615 54.513 56.100 0.047 0.000 1.027 157 R CB -0.050 30.277 30.300 0.045 0.000 1.096 157 R HN 0.718 nan 8.270 nan 0.000 0.502 158 P HA 0.082 nan 4.420 nan 0.000 0.262 158 P C 0.882 178.220 177.300 0.063 0.000 1.182 158 P CA 1.687 64.837 63.100 0.083 0.000 0.761 158 P CB 0.419 32.163 31.700 0.072 0.000 0.795 159 G N 2.220 111.057 108.800 0.062 0.000 2.258 159 G HA2 -0.190 3.667 3.960 -0.171 0.000 0.233 159 G HA3 -0.190 3.667 3.960 -0.171 0.000 0.233 159 G C 0.000 174.929 174.900 0.048 0.000 1.006 159 G CA -0.313 44.817 45.100 0.050 0.000 0.620 159 G HN 0.495 nan 8.290 nan 0.000 0.511 160 D N 1.803 122.234 120.400 0.053 0.000 2.399 160 D HA 0.471 5.009 4.640 -0.171 0.000 0.241 160 D C 0.713 177.044 176.300 0.052 0.000 1.133 160 D CA 0.234 54.264 54.000 0.050 0.000 0.890 160 D CB 0.715 41.557 40.800 0.070 0.000 1.201 160 D HN 0.101 nan 8.370 nan 0.000 0.432 161 K N 0.731 121.165 120.400 0.057 0.000 2.144 161 K HA 0.516 4.733 4.320 -0.171 0.000 0.270 161 K C -0.134 176.507 176.600 0.069 0.000 1.005 161 K CA -0.690 55.649 56.287 0.085 0.000 0.932 161 K CB 1.433 34.008 32.500 0.126 0.000 1.021 161 K HN 0.341 nan 8.250 nan 0.000 0.462 162 V N -2.365 117.593 119.914 0.073 0.000 3.114 162 V HA 0.809 4.826 4.120 -0.171 0.000 0.308 162 V C -0.827 175.284 176.094 0.030 0.000 1.168 162 V CA -1.355 60.952 62.300 0.011 0.000 1.015 162 V CB 1.875 33.661 31.823 -0.062 0.000 1.050 162 V HN 0.722 nan 8.190 nan 0.000 0.433 163 A N 1.915 124.658 122.820 -0.129 0.000 2.301 163 A HA 0.953 5.171 4.320 -0.171 0.000 0.298 163 A C 0.238 177.936 177.584 0.189 0.000 1.185 163 A CA 0.009 51.955 52.037 -0.152 0.000 0.830 163 A CB 0.659 19.132 19.000 -0.879 0.000 1.112 163 A HN 2.408 nan 8.150 nan 0.000 0.508 164 A N 3.034 126.004 122.820 0.249 0.000 2.335 164 A HA 0.631 4.849 4.320 -0.171 0.000 0.304 164 A C 0.016 177.491 177.584 -0.181 0.000 1.118 164 A CA -0.648 51.429 52.037 0.066 0.000 0.757 164 A CB 0.653 19.637 19.000 -0.026 0.000 1.188 164 A HN 0.854 nan 8.150 nan 0.000 0.460 165 R N 2.120 122.223 120.500 -0.661 0.000 2.248 165 R HA 0.415 4.653 4.340 -0.171 0.000 0.337 165 R C -0.533 175.430 176.300 -0.562 0.000 1.085 165 R CA 0.036 55.501 56.100 -1.060 0.000 0.934 165 R CB 0.201 29.556 30.300 -1.575 0.000 1.034 165 R HN 0.734 nan 8.270 nan 0.000 0.465 166 V N 1.152 120.791 119.914 -0.459 0.000 2.604 166 V HA 0.488 4.505 4.120 -0.171 0.000 0.305 166 V C -0.607 175.329 176.094 -0.263 0.000 1.043 166 V CA -1.047 61.019 62.300 -0.391 0.000 0.888 166 V CB 1.820 33.283 31.823 -0.600 0.000 0.995 166 V HN 0.605 nan 8.190 nan 0.000 0.429 167 K N 3.773 124.065 120.400 -0.180 0.000 2.253 167 K HA 0.730 4.948 4.320 -0.171 0.000 0.277 167 K C 0.535 177.105 176.600 -0.050 0.000 1.053 167 K CA -0.081 56.142 56.287 -0.106 0.000 0.892 167 K CB 1.286 33.736 32.500 -0.082 0.000 1.102 167 K HN 1.156 nan 8.250 nan 0.000 0.469 168 A N 2.791 125.590 122.820 -0.036 0.000 2.504 168 A HA -0.057 4.161 4.320 -0.171 0.000 0.242 168 A C 1.359 178.945 177.584 0.002 0.000 1.100 168 A CA -0.017 52.020 52.037 -0.000 0.000 0.786 168 A CB 0.363 19.362 19.000 -0.002 0.000 1.050 168 A HN 0.698 nan 8.150 nan 0.000 0.512 169 V N 0.377 120.297 119.914 0.011 0.000 2.407 169 V HA -0.149 3.869 4.120 -0.171 0.000 0.248 169 V C 1.780 177.873 176.094 -0.001 0.000 1.055 169 V CA 2.837 65.140 62.300 0.005 0.000 1.049 169 V CB -0.767 31.060 31.823 0.006 0.000 0.662 169 V HN 1.035 nan 8.190 nan 0.000 0.455 170 D N -1.152 119.247 120.400 -0.003 0.000 2.319 170 D HA 0.189 4.726 4.640 -0.171 0.000 0.230 170 D C 1.448 177.742 176.300 -0.010 0.000 1.094 170 D CA 0.893 54.890 54.000 -0.006 0.000 0.856 170 D CB 0.092 40.889 40.800 -0.004 0.000 0.915 170 D HN 0.663 nan 8.370 nan 0.000 0.517 171 G N 0.600 109.391 108.800 -0.015 0.000 2.217 171 G HA2 -0.307 3.551 3.960 -0.171 0.000 0.246 171 G HA3 -0.307 3.551 3.960 -0.171 0.000 0.246 171 G C 0.033 174.915 174.900 -0.030 0.000 0.990 171 G CA 0.102 45.189 45.100 -0.022 0.000 0.627 171 G HN 0.603 nan 8.290 nan 0.000 0.522 172 D N 1.942 122.327 120.400 -0.024 0.000 2.472 172 D HA 0.321 4.858 4.640 -0.171 0.000 0.248 172 D C 0.453 176.723 176.300 -0.051 0.000 1.174 172 D CA 0.474 54.459 54.000 -0.026 0.000 0.883 172 D CB 0.342 41.135 40.800 -0.013 0.000 1.149 172 D HN 0.368 nan 8.370 nan 0.000 0.488 173 E N 3.641 123.801 120.200 -0.067 0.000 2.174 173 E HA 0.226 4.473 4.350 -0.171 0.000 0.282 173 E C -0.191 176.332 176.600 -0.129 0.000 0.992 173 E CA -0.535 55.788 56.400 -0.129 0.000 0.803 173 E CB 1.390 31.000 29.700 -0.151 0.000 1.090 173 E HN 0.517 nan 8.360 nan 0.000 0.396 174 Q N 1.853 121.543 119.800 -0.184 0.000 2.423 174 Q HA 0.284 4.521 4.340 -0.171 0.000 0.278 174 Q C -0.908 174.940 176.000 -0.253 0.000 1.097 174 Q CA -0.673 55.036 55.803 -0.158 0.000 0.809 174 Q CB 1.687 30.377 28.738 -0.080 0.000 1.391 174 Q HN 0.456 nan 8.270 nan 0.000 0.428 175 W N 3.587 124.812 121.300 -0.125 0.000 2.387 175 W HA 0.389 4.950 4.660 -0.164 0.000 0.310 175 W C 0.603 177.158 176.519 0.060 0.000 1.181 175 W CA -0.374 56.940 57.345 -0.052 0.000 1.333 175 W CB 0.226 29.661 29.460 -0.042 0.000 1.286 175 W HN 0.423 nan 8.180 nan 0.000 0.455 176 I N 1.754 122.469 120.570 0.240 0.000 2.676 176 I HA 0.557 4.624 4.170 -0.171 0.000 0.309 176 I C -0.482 175.851 176.117 0.360 0.000 0.990 176 I CA -1.440 59.988 61.300 0.214 0.000 1.168 176 I CB 1.187 39.225 38.000 0.064 0.000 1.343 176 I HN 0.122 nan 8.210 nan 0.000 0.482 177 L N 5.025 126.431 121.223 0.305 0.000 2.410 177 L HA 0.691 4.928 4.340 -0.171 0.000 0.273 177 L C -0.008 176.978 176.870 0.192 0.000 1.144 177 L CA 0.665 55.700 54.840 0.324 0.000 0.863 177 L CB 0.151 42.297 42.059 0.145 0.000 1.140 177 L HN 0.948 nan 8.230 nan 0.000 0.463 178 A N 4.794 127.723 122.820 0.182 0.000 2.567 178 A HA 0.806 5.023 4.320 -0.171 0.000 0.289 178 A C -1.397 176.251 177.584 0.107 0.000 1.177 178 A CA -0.569 51.545 52.037 0.128 0.000 0.694 178 A CB 1.295 20.361 19.000 0.110 0.000 1.292 178 A HN 0.720 nan 8.150 nan 0.000 0.425 179 E N 0.297 120.550 120.200 0.089 0.000 2.272 179 E HA 0.588 4.836 4.350 -0.171 0.000 0.269 179 E C -1.333 175.308 176.600 0.067 0.000 0.877 179 E CA -0.857 55.587 56.400 0.073 0.000 0.755 179 E CB 1.788 31.532 29.700 0.074 0.000 1.192 179 E HN 0.322 nan 8.360 nan 0.000 0.422 180 V N 3.524 123.473 119.914 0.058 0.000 2.585 180 V HA -0.043 3.974 4.120 -0.171 0.000 0.296 180 V C 0.938 177.097 176.094 0.108 0.000 1.035 180 V CA 0.024 62.378 62.300 0.091 0.000 1.084 180 V CB 1.064 32.956 31.823 0.115 0.000 0.953 180 V HN 0.751 nan 8.190 nan 0.000 0.483 181 V N 3.119 123.108 119.914 0.125 0.000 2.690 181 V HA 0.153 4.170 4.120 -0.171 0.000 0.240 181 V C 0.766 176.926 176.094 0.111 0.000 1.078 181 V CA 1.356 63.716 62.300 0.100 0.000 1.102 181 V CB 0.741 32.611 31.823 0.079 0.000 0.800 181 V HN 1.000 nan 8.190 nan 0.000 0.479 182 S N -1.527 114.262 115.700 0.148 0.000 2.615 182 S HA 0.631 4.998 4.470 -0.171 0.000 0.269 182 S C -1.654 173.054 174.600 0.179 0.000 1.161 182 S CA -0.587 57.693 58.200 0.133 0.000 0.817 182 S CB 2.166 65.406 63.200 0.067 0.000 1.131 182 S HN 0.202 nan 8.310 nan 0.000 0.467 183 Y N 0.993 121.253 120.300 -0.066 0.000 2.373 183 Y HA 0.682 5.129 4.550 -0.171 0.000 0.336 183 Y C -0.500 175.264 175.900 -0.227 0.000 0.979 183 Y CA -0.380 57.553 58.100 -0.278 0.000 1.080 183 Y CB 2.156 40.307 38.460 -0.514 0.000 1.190 183 Y HN 0.959 nan 8.280 nan 0.000 0.446 184 S N 5.056 120.292 115.700 -0.772 0.000 2.438 184 S HA 0.255 4.623 4.470 -0.171 0.000 0.293 184 S C 0.443 174.608 174.600 -0.724 0.000 1.141 184 S CA -0.432 57.461 58.200 -0.513 0.000 1.080 184 S CB 0.278 63.291 63.200 -0.313 0.000 0.978 184 S HN 0.935 nan 8.310 nan 0.000 0.479 185 H N 3.875 122.783 119.070 -0.269 0.000 2.502 185 H HA 0.044 4.499 4.556 -0.168 0.000 0.283 185 H C 2.183 177.439 175.328 -0.119 0.000 1.015 185 H CA 1.150 57.129 56.048 -0.116 0.000 1.298 185 H CB 0.084 29.865 29.762 0.030 0.000 1.411 185 H HN 0.773 nan 8.280 nan 0.000 0.556 186 A N 0.837 123.636 122.820 -0.036 0.000 1.902 186 A HA -0.154 4.064 4.320 -0.171 0.000 0.217 186 A C 2.457 179.990 177.584 -0.085 0.000 1.181 186 A CA 2.344 54.354 52.037 -0.045 0.000 0.623 186 A CB -0.547 18.425 19.000 -0.047 0.000 0.818 186 A HN 0.506 nan 8.150 nan 0.000 0.443 187 T N -5.374 109.081 114.554 -0.164 0.000 3.010 187 T HA 0.152 4.399 4.350 -0.171 0.000 0.257 187 T C 0.387 174.965 174.700 -0.203 0.000 1.020 187 T CA 0.347 62.355 62.100 -0.154 0.000 0.938 187 T CB -0.138 68.642 68.868 -0.147 0.000 1.049 187 T HN 0.380 nan 8.240 nan 0.000 0.522 188 N N 2.134 120.625 118.700 -0.348 0.000 2.725 188 N HA -0.114 4.523 4.740 -0.171 0.000 0.251 188 N C -1.059 174.221 175.510 -0.383 0.000 1.031 188 N CA 0.856 53.667 53.050 -0.398 0.000 0.720 188 N CB -0.663 37.784 38.487 -0.066 0.000 0.930 188 N HN 0.600 nan 8.380 nan 0.000 0.543 189 K N 0.646 120.681 120.400 -0.609 0.000 2.371 189 K HA 0.359 4.577 4.320 -0.171 0.000 0.251 189 K C -0.212 176.161 176.600 -0.379 0.000 0.934 189 K CA -0.516 55.591 56.287 -0.299 0.000 0.798 189 K CB 1.354 33.757 32.500 -0.161 0.000 1.204 189 K HN -0.006 nan 8.250 nan 0.000 0.427 190 Y N 1.039 121.338 120.300 -0.002 0.000 2.316 190 Y HA 0.148 4.591 4.550 -0.179 0.000 0.324 190 Y C 0.743 176.660 175.900 0.028 0.000 1.267 190 Y CA -0.044 58.103 58.100 0.080 0.000 1.311 190 Y CB 0.969 39.516 38.460 0.145 0.000 1.267 190 Y HN 0.388 nan 8.280 nan 0.000 0.516 191 E N 1.585 121.920 120.200 0.224 0.000 2.166 191 E HA 0.524 4.772 4.350 -0.171 0.000 0.275 191 E C -1.253 175.453 176.600 0.177 0.000 0.941 191 E CA -0.871 55.623 56.400 0.157 0.000 0.784 191 E CB 1.944 31.698 29.700 0.089 0.000 1.115 191 E HN 0.436 nan 8.360 nan 0.000 0.399 192 V N -0.450 119.556 119.914 0.154 0.000 2.914 192 V HA 0.590 4.607 4.120 -0.171 0.000 0.314 192 V C -1.064 175.114 176.094 0.140 0.000 1.084 192 V CA -0.944 61.434 62.300 0.131 0.000 0.963 192 V CB 2.325 34.208 31.823 0.100 0.000 1.025 192 V HN 0.448 nan 8.190 nan 0.000 0.432 193 D N 1.895 122.363 120.400 0.113 0.000 2.278 193 D HA 0.374 4.912 4.640 -0.171 0.000 0.245 193 D C -0.736 175.636 176.300 0.121 0.000 1.052 193 D CA 0.044 54.100 54.000 0.094 0.000 0.834 193 D CB 1.826 42.661 40.800 0.057 0.000 1.194 193 D HN 0.803 nan 8.370 nan 0.000 0.481 194 D N 1.178 121.662 120.400 0.140 0.000 2.488 194 D HA -0.043 4.495 4.640 -0.171 0.000 0.238 194 D C 1.392 177.744 176.300 0.087 0.000 1.138 194 D CA -0.183 53.894 54.000 0.128 0.000 0.873 194 D CB 0.855 41.736 40.800 0.134 0.000 1.183 194 D HN 0.323 nan 8.370 nan 0.000 0.458 195 I N 0.527 121.147 120.570 0.084 0.000 2.830 195 I HA 0.055 4.122 4.170 -0.171 0.000 0.263 195 I C 0.652 176.799 176.117 0.051 0.000 1.230 195 I CA 0.184 61.526 61.300 0.069 0.000 1.480 195 I CB -0.453 37.593 38.000 0.077 0.000 1.095 195 I HN 0.089 nan 8.210 nan 0.000 0.455 196 D N 1.312 121.741 120.400 0.048 0.000 2.316 196 D HA 0.092 4.629 4.640 -0.171 0.000 0.245 196 D C 1.229 177.549 176.300 0.034 0.000 1.171 196 D CA 0.126 54.147 54.000 0.036 0.000 0.856 196 D CB 1.154 41.974 40.800 0.033 0.000 1.090 196 D HN 0.115 nan 8.370 nan 0.000 0.476 197 E N 2.693 122.909 120.200 0.026 0.000 2.171 197 E HA -0.211 4.036 4.350 -0.171 0.000 0.197 197 E C 1.464 178.073 176.600 0.016 0.000 0.997 197 E CA 1.310 57.722 56.400 0.020 0.000 0.810 197 E CB -0.222 29.488 29.700 0.016 0.000 0.738 197 E HN 0.683 nan 8.360 nan 0.000 0.467 198 E N -0.578 119.633 120.200 0.018 0.000 2.409 198 E HA -0.025 4.222 4.350 -0.171 0.000 0.198 198 E C 1.197 177.808 176.600 0.019 0.000 1.024 198 E CA 0.440 56.849 56.400 0.016 0.000 0.861 198 E CB 0.010 29.719 29.700 0.016 0.000 0.788 198 E HN 0.339 nan 8.360 nan 0.000 0.521 199 G N 1.122 109.939 108.800 0.028 0.000 2.639 199 G HA2 0.029 3.887 3.960 -0.171 0.000 0.312 199 G HA3 0.029 3.887 3.960 -0.171 0.000 0.312 199 G C 0.224 175.124 174.900 0.001 0.000 0.911 199 G CA -0.337 44.786 45.100 0.038 0.000 1.410 199 G HN 0.055 nan 8.290 nan 0.000 0.469 200 K N 0.907 121.296 120.400 -0.019 0.000 2.444 200 K HA 0.040 4.257 4.320 -0.171 0.000 0.193 200 K C 0.722 177.271 176.600 -0.086 0.000 1.024 200 K CA 0.208 56.471 56.287 -0.039 0.000 1.077 200 K CB 0.585 33.070 32.500 -0.025 0.000 0.833 200 K HN 0.588 nan 8.250 nan 0.000 0.517 201 E N 1.885 121.991 120.200 -0.157 0.000 2.113 201 E HA 0.104 4.351 4.350 -0.171 0.000 0.273 201 E C -0.911 175.393 176.600 -0.493 0.000 0.924 201 E CA -0.758 55.473 56.400 -0.282 0.000 0.764 201 E CB 0.876 30.399 29.700 -0.296 0.000 1.104 201 E HN -0.017 nan 8.360 nan 0.000 0.406 202 R N 4.629 124.956 120.500 -0.289 0.000 2.296 202 R HA 0.092 4.330 4.340 -0.171 0.000 0.323 202 R C -0.626 175.533 176.300 -0.234 0.000 1.067 202 R CA -0.261 55.710 56.100 -0.214 0.000 0.946 202 R CB 0.310 30.564 30.300 -0.077 0.000 0.991 202 R HN 0.577 nan 8.270 nan 0.000 0.448 203 H N 2.882 121.961 119.070 0.015 0.000 2.502 203 H HA 0.129 4.688 4.556 0.004 0.000 0.327 203 H C -0.240 175.102 175.328 0.023 0.000 1.099 203 H CA -0.330 55.723 56.048 0.009 0.000 1.323 203 H CB 1.721 31.483 29.762 -0.000 0.000 1.450 203 H HN 0.513 nan 8.280 nan 0.000 0.502 204 T N 5.336 119.965 114.554 0.125 0.000 2.743 204 T HA 0.407 4.655 4.350 -0.171 0.000 0.293 204 T C 0.468 175.219 174.700 0.086 0.000 0.945 204 T CA -0.478 61.673 62.100 0.085 0.000 1.030 204 T CB 0.066 68.955 68.868 0.035 0.000 0.912 204 T HN 0.260 nan 8.240 nan 0.000 0.483 205 L N 2.643 123.933 121.223 0.112 0.000 2.401 205 L HA 0.518 4.756 4.340 -0.171 0.000 0.266 205 L C 0.673 177.630 176.870 0.144 0.000 0.991 205 L CA -1.150 53.749 54.840 0.099 0.000 0.818 205 L CB 2.232 44.342 42.059 0.085 0.000 1.321 205 L HN 0.648 nan 8.230 nan 0.000 0.413 206 S N 0.942 116.700 115.700 0.097 0.000 2.584 206 S HA 0.223 4.591 4.470 -0.171 0.000 0.270 206 S C 1.002 175.733 174.600 0.218 0.000 1.346 206 S CA -0.460 57.812 58.200 0.121 0.000 1.018 206 S CB 0.941 64.181 63.200 0.068 0.000 0.899 206 S HN 0.673 nan 8.310 nan 0.000 0.542 207 R N 1.196 121.846 120.500 0.250 0.000 2.105 207 R HA -0.136 4.102 4.340 -0.171 0.000 0.239 207 R C 2.564 178.996 176.300 0.220 0.000 1.135 207 R CA 1.746 58.043 56.100 0.330 0.000 0.967 207 R CB -0.484 29.970 30.300 0.256 0.000 0.861 207 R HN 0.864 nan 8.270 nan 0.000 0.442 208 R N 1.043 121.636 120.500 0.155 0.000 2.241 208 R HA -0.089 4.149 4.340 -0.171 0.000 0.224 208 R C 1.166 177.562 176.300 0.161 0.000 1.101 208 R CA 1.266 57.450 56.100 0.139 0.000 0.995 208 R CB -0.141 30.220 30.300 0.100 0.000 0.870 208 R HN 0.138 nan 8.270 nan 0.000 0.463 209 R N 0.834 121.396 120.500 0.103 0.000 2.388 209 R HA 0.241 4.479 4.340 -0.171 0.000 0.247 209 R C -0.697 175.659 176.300 0.094 0.000 0.931 209 R CA -0.111 55.985 56.100 -0.007 0.000 1.082 209 R CB 1.159 31.379 30.300 -0.132 0.000 1.135 209 R HN -0.022 nan 8.270 nan 0.000 0.525 210 V N 1.867 121.882 119.914 0.169 0.000 2.525 210 V HA 0.392 4.409 4.120 -0.171 0.000 0.299 210 V C -0.491 175.648 176.094 0.074 0.000 1.034 210 V CA -0.678 61.658 62.300 0.060 0.000 0.863 210 V CB 2.323 33.996 31.823 -0.249 0.000 0.999 210 V HN 0.108 nan 8.190 nan 0.000 0.423 211 I N 7.122 127.712 120.570 0.032 0.000 2.382 211 I HA 0.403 4.470 4.170 -0.171 0.000 0.286 211 I C -2.383 173.683 176.117 -0.086 0.000 1.002 211 I CA -2.110 59.147 61.300 -0.070 0.000 1.135 211 I CB 2.555 40.400 38.000 -0.258 0.000 1.288 211 I HN 0.400 nan 8.210 nan 0.000 0.448 212 P HA 0.135 nan 4.420 nan 0.000 0.268 212 P C -0.463 176.819 177.300 -0.029 0.000 1.204 212 P CA 0.015 63.120 63.100 0.009 0.000 0.768 212 P CB 0.582 32.343 31.700 0.101 0.000 0.842 213 L N 5.087 126.305 121.223 -0.008 0.000 2.453 213 L HA 0.293 4.530 4.340 -0.171 0.000 0.261 213 L C -1.706 175.169 176.870 0.008 0.000 1.179 213 L CA -2.165 52.681 54.840 0.011 0.000 0.813 213 L CB -0.217 41.884 42.059 0.069 0.000 1.110 213 L HN 0.216 nan 8.230 nan 0.000 0.466 214 P HA -0.010 nan 4.420 nan 0.000 0.266 214 P C -0.577 176.719 177.300 -0.007 0.000 1.195 214 P CA 0.106 63.226 63.100 0.033 0.000 0.768 214 P CB 0.505 32.250 31.700 0.075 0.000 0.838 215 Q N 0.620 120.403 119.800 -0.028 0.000 2.384 215 Q HA 0.099 4.337 4.340 -0.171 0.000 0.207 215 Q C -0.028 175.743 176.000 -0.381 0.000 0.904 215 Q CA 0.597 56.249 55.803 -0.253 0.000 0.933 215 Q CB 0.419 28.897 28.738 -0.432 0.000 1.077 215 Q HN 0.584 nan 8.270 nan 0.000 0.522 216 W N 1.021 122.332 121.300 0.019 0.000 2.936 216 W HA 0.424 4.983 4.660 -0.169 0.000 0.338 216 W C -0.365 176.180 176.519 0.043 0.000 1.121 216 W CA -0.949 56.434 57.345 0.063 0.000 1.209 216 W CB 1.267 30.804 29.460 0.129 0.000 1.420 216 W HN -0.252 nan 8.180 nan 0.000 0.516 217 K N 1.596 122.167 120.400 0.285 0.000 2.249 217 K HA 0.453 4.671 4.320 -0.171 0.000 0.280 217 K C 0.169 176.894 176.600 0.208 0.000 1.033 217 K CA -0.251 56.147 56.287 0.184 0.000 0.946 217 K CB 1.135 33.707 32.500 0.120 0.000 1.005 217 K HN 0.422 nan 8.250 nan 0.000 0.469 218 A N 3.069 125.964 122.820 0.125 0.000 2.363 218 A HA 0.100 4.317 4.320 -0.171 0.000 0.270 218 A C -0.112 177.508 177.584 0.061 0.000 1.121 218 A CA -0.498 51.592 52.037 0.088 0.000 0.800 218 A CB 0.205 19.214 19.000 0.016 0.000 1.052 218 A HN 0.707 nan 8.150 nan 0.000 0.493 219 N N 2.989 121.735 118.700 0.078 0.000 2.406 219 N HA 0.265 4.903 4.740 -0.171 0.000 0.251 219 N C -2.017 173.499 175.510 0.009 0.000 1.069 219 N CA -2.218 50.855 53.050 0.038 0.000 0.947 219 N CB 1.224 39.737 38.487 0.043 0.000 1.111 219 N HN 0.184 nan 8.380 nan 0.000 0.497 220 P HA -0.098 nan 4.420 nan 0.000 0.219 220 P C 0.246 177.534 177.300 -0.021 0.000 1.146 220 P CA 1.315 64.396 63.100 -0.032 0.000 0.808 220 P CB 0.347 32.014 31.700 -0.055 0.000 0.779 221 E N -1.397 118.794 120.200 -0.015 0.000 2.427 221 E HA -0.046 4.202 4.350 -0.171 0.000 0.196 221 E C 1.435 178.031 176.600 -0.008 0.000 1.028 221 E CA 1.482 57.874 56.400 -0.014 0.000 0.864 221 E CB -0.255 29.436 29.700 -0.015 0.000 0.813 221 E HN 0.415 nan 8.360 nan 0.000 0.514 222 T N -3.361 111.195 114.554 0.002 0.000 2.980 222 T HA 0.080 4.327 4.350 -0.171 0.000 0.252 222 T C 0.611 175.326 174.700 0.025 0.000 0.962 222 T CA -0.291 61.816 62.100 0.011 0.000 0.932 222 T CB 0.412 69.287 68.868 0.013 0.000 1.188 222 T HN -0.152 nan 8.240 nan 0.000 0.500 223 D N 2.558 122.976 120.400 0.029 0.000 2.879 223 D HA 0.213 4.750 4.640 -0.171 0.000 0.351 223 D C -1.977 174.314 176.300 -0.016 0.000 1.239 223 D CA -1.077 52.934 54.000 0.018 0.000 0.771 223 D CB 1.644 42.479 40.800 0.058 0.000 1.176 223 D HN 0.286 nan 8.370 nan 0.000 0.496 224 P HA -0.155 nan 4.420 nan 0.000 0.225 224 P C 1.318 178.594 177.300 -0.041 0.000 1.148 224 P CA 0.920 64.002 63.100 -0.029 0.000 0.779 224 P CB 0.345 32.031 31.700 -0.024 0.000 0.780 225 E N 0.570 120.739 120.200 -0.052 0.000 2.418 225 E HA -0.053 4.195 4.350 -0.171 0.000 0.197 225 E C 1.294 177.826 176.600 -0.112 0.000 1.026 225 E CA 0.746 57.103 56.400 -0.071 0.000 0.862 225 E CB -0.704 28.955 29.700 -0.068 0.000 0.799 225 E HN 0.178 nan 8.360 nan 0.000 0.518 226 A N 1.158 123.908 122.820 -0.117 0.000 2.415 226 A HA 0.369 4.586 4.320 -0.171 0.000 0.248 226 A C 0.618 178.105 177.584 -0.163 0.000 1.299 226 A CA -0.357 51.581 52.037 -0.165 0.000 0.899 226 A CB -0.142 18.760 19.000 -0.163 0.000 0.997 226 A HN 0.142 nan 8.150 nan 0.000 0.506 227 L N -0.985 120.170 121.223 -0.113 0.000 2.330 227 L HA 0.559 4.796 4.340 -0.171 0.000 0.271 227 L C -0.540 176.301 176.870 -0.049 0.000 1.013 227 L CA -1.072 53.757 54.840 -0.019 0.000 0.816 227 L CB 1.321 43.410 42.059 0.050 0.000 1.287 227 L HN 0.202 nan 8.230 nan 0.000 0.435 228 F N 0.710 120.789 119.950 0.216 0.000 2.518 228 F HA 0.129 4.553 4.527 -0.172 0.000 0.359 228 F C 0.837 176.702 175.800 0.109 0.000 1.118 228 F CA -0.132 57.918 58.000 0.084 0.000 1.287 228 F CB 0.341 39.290 39.000 -0.085 0.000 1.132 228 F HN 0.364 nan 8.300 nan 0.000 0.587 229 Q N 2.326 122.262 119.800 0.227 0.000 2.306 229 Q HA 0.189 4.427 4.340 -0.171 0.000 0.241 229 Q C -0.187 175.876 176.000 0.106 0.000 0.948 229 Q CA -0.633 55.246 55.803 0.127 0.000 0.886 229 Q CB 0.851 29.632 28.738 0.072 0.000 1.227 229 Q HN 0.529 nan 8.270 nan 0.000 0.457 230 K N 1.555 121.993 120.400 0.063 0.000 2.550 230 K HA -0.149 4.068 4.320 -0.171 0.000 0.280 230 K C 0.096 176.702 176.600 0.009 0.000 0.987 230 K CA 0.733 57.034 56.287 0.024 0.000 1.048 230 K CB 0.153 32.644 32.500 -0.015 0.000 0.879 230 K HN 0.577 nan 8.250 nan 0.000 0.491 231 E N 0.044 120.239 120.200 -0.008 0.000 3.673 231 E HA -0.293 3.954 4.350 -0.171 0.000 0.309 231 E C -0.581 176.003 176.600 -0.028 0.000 0.819 231 E CA 0.656 57.039 56.400 -0.030 0.000 1.111 231 E CB -0.842 28.838 29.700 -0.033 0.000 1.561 231 E HN 0.611 nan 8.360 nan 0.000 0.450 232 Q N 0.416 120.206 119.800 -0.016 0.000 2.337 232 Q HA 0.248 4.486 4.340 -0.171 0.000 0.270 232 Q C -0.139 175.798 176.000 -0.105 0.000 1.002 232 Q CA -0.148 55.638 55.803 -0.029 0.000 0.888 232 Q CB 0.679 29.438 28.738 0.036 0.000 1.222 232 Q HN 0.132 nan 8.270 nan 0.000 0.400 233 L N 4.472 125.639 121.223 -0.093 0.000 2.360 233 L HA 0.210 4.447 4.340 -0.171 0.000 0.276 233 L C -0.623 176.102 176.870 -0.241 0.000 1.121 233 L CA 0.165 54.931 54.840 -0.123 0.000 0.845 233 L CB 0.685 42.709 42.059 -0.059 0.000 1.143 233 L HN 0.435 nan 8.230 nan 0.000 0.452 234 V N 2.828 122.551 119.914 -0.319 0.000 3.141 234 V HA 0.586 4.604 4.120 -0.171 0.000 0.312 234 V C -0.557 175.359 176.094 -0.298 0.000 1.157 234 V CA -1.176 60.850 62.300 -0.457 0.000 1.041 234 V CB 1.886 33.255 31.823 -0.756 0.000 1.071 234 V HN 0.592 nan 8.190 nan 0.000 0.441 235 L N 2.221 123.261 121.223 -0.305 0.000 2.275 235 L HA 0.868 5.106 4.340 -0.171 0.000 0.288 235 L C 0.261 177.141 176.870 0.017 0.000 1.046 235 L CA -0.235 54.508 54.840 -0.162 0.000 0.805 235 L CB 1.372 43.202 42.059 -0.382 0.000 1.193 235 L HN 1.058 nan 8.230 nan 0.000 0.426 236 A N 3.666 126.617 122.820 0.218 0.000 2.449 236 A HA 0.639 4.856 4.320 -0.171 0.000 0.302 236 A C -1.147 176.696 177.584 0.432 0.000 1.048 236 A CA -0.636 51.581 52.037 0.300 0.000 0.708 236 A CB 1.572 20.577 19.000 0.007 0.000 1.274 236 A HN 0.566 nan 8.150 nan 0.000 0.410 237 L N 1.885 123.181 121.223 0.122 0.000 2.410 237 L HA 0.304 4.542 4.340 -0.171 0.000 0.273 237 L C -0.472 176.480 176.870 0.138 0.000 1.144 237 L CA 0.254 54.931 54.840 -0.272 0.000 0.863 237 L CB 0.040 41.708 42.059 -0.653 0.000 1.140 237 L HN 0.656 nan 8.230 nan 0.000 0.463 238 Y N 7.389 127.679 120.300 -0.016 0.000 2.304 238 Y HA 0.400 4.847 4.550 -0.172 0.000 0.328 238 Y C -2.013 173.789 175.900 -0.162 0.000 1.123 238 Y CA -2.291 55.677 58.100 -0.220 0.000 1.218 238 Y CB 0.672 38.879 38.460 -0.420 0.000 1.207 238 Y HN 0.587 nan 8.280 nan 0.000 0.495 239 P HA -0.040 nan 4.420 nan 0.000 0.265 239 P C -0.845 176.344 177.300 -0.186 0.000 1.187 239 P CA 1.025 63.916 63.100 -0.349 0.000 0.766 239 P CB 0.341 31.785 31.700 -0.426 0.000 0.820 240 Q N -2.158 117.584 119.800 -0.097 0.000 2.416 240 Q HA -0.196 4.041 4.340 -0.171 0.000 0.235 240 Q C 0.287 176.281 176.000 -0.009 0.000 0.773 240 Q CA 1.549 57.328 55.803 -0.040 0.000 1.286 240 Q CB -2.316 26.408 28.738 -0.023 0.000 1.556 240 Q HN 0.749 nan 8.270 nan 0.000 0.650 241 T N -4.338 110.211 114.554 -0.009 0.000 2.883 241 T HA 0.589 4.837 4.350 -0.171 0.000 0.284 241 T C 0.693 175.346 174.700 -0.079 0.000 1.041 241 T CA -0.056 62.049 62.100 0.009 0.000 1.007 241 T CB 1.955 70.888 68.868 0.108 0.000 1.220 241 T HN 0.188 nan 8.240 nan 0.000 0.552 242 T N -1.832 112.678 114.554 -0.074 0.000 3.266 242 T HA 0.432 4.679 4.350 -0.171 0.000 0.278 242 T C 0.180 174.773 174.700 -0.178 0.000 1.010 242 T CA -0.557 61.452 62.100 -0.152 0.000 0.909 242 T CB -1.202 67.623 68.868 -0.072 0.000 1.122 242 T HN 0.671 nan 8.240 nan 0.000 0.536 243 C N 0.751 119.955 119.300 -0.161 0.000 2.667 243 C HA 0.791 5.149 4.460 -0.171 0.000 0.323 243 C C -0.617 174.156 174.990 -0.362 0.000 1.214 243 C CA -1.142 57.765 59.018 -0.185 0.000 1.721 243 C CB 0.889 28.557 27.740 -0.120 0.000 2.275 243 C HN 0.570 nan 8.230 nan 0.000 0.491 244 F N 1.051 120.843 119.950 -0.263 0.000 2.443 244 F HA 0.655 5.076 4.527 -0.176 0.000 0.335 244 F C -0.163 175.373 175.800 -0.441 0.000 1.104 244 F CA -0.260 57.652 58.000 -0.147 0.000 1.013 244 F CB 0.842 39.788 39.000 -0.091 0.000 1.136 244 F HN 0.492 nan 8.300 nan 0.000 0.470 245 Y N 0.011 120.545 120.300 0.391 0.000 2.581 245 Y HA 0.520 4.969 4.550 -0.169 0.000 0.345 245 Y C -0.262 175.818 175.900 0.300 0.000 1.036 245 Y CA -1.616 56.678 58.100 0.323 0.000 1.042 245 Y CB 1.478 40.090 38.460 0.254 0.000 1.289 245 Y HN 0.352 nan 8.280 nan 0.000 0.471 246 R N 1.356 122.069 120.500 0.357 0.000 2.489 246 R HA 0.601 4.839 4.340 -0.171 0.000 0.287 246 R C -0.683 175.705 176.300 0.147 0.000 1.053 246 R CA 0.130 56.331 56.100 0.168 0.000 1.036 246 R CB 0.217 30.591 30.300 0.124 0.000 0.966 246 R HN 0.701 nan 8.270 nan 0.000 0.432 247 A N 3.343 126.134 122.820 -0.048 0.000 2.606 247 A HA 0.555 4.772 4.320 -0.171 0.000 0.293 247 A C -1.312 176.180 177.584 -0.155 0.000 1.082 247 A CA -0.820 51.101 52.037 -0.193 0.000 0.685 247 A CB 1.339 19.903 19.000 -0.727 0.000 1.284 247 A HN 0.533 nan 8.150 nan 0.000 0.408 248 L N 2.052 123.208 121.223 -0.111 0.000 2.317 248 L HA 0.446 4.684 4.340 -0.171 0.000 0.281 248 L C -0.315 176.475 176.870 -0.133 0.000 1.024 248 L CA -0.946 53.825 54.840 -0.115 0.000 0.810 248 L CB 1.372 43.366 42.059 -0.107 0.000 1.240 248 L HN 0.515 nan 8.230 nan 0.000 0.427 249 I N 2.171 122.671 120.570 -0.118 0.000 2.618 249 I HA -0.080 3.988 4.170 -0.171 0.000 0.284 249 I C 0.869 177.013 176.117 0.044 0.000 1.146 249 I CA 0.542 61.816 61.300 -0.043 0.000 1.425 249 I CB 0.623 38.622 38.000 -0.002 0.000 1.383 249 I HN 0.725 nan 8.210 nan 0.000 0.562 250 H N 5.771 124.826 119.070 -0.025 0.000 2.393 250 H HA 0.491 4.944 4.556 -0.171 0.000 0.307 250 H C 0.009 175.347 175.328 0.017 0.000 1.038 250 H CA 0.889 56.922 56.048 -0.024 0.000 1.351 250 H CB 0.811 30.553 29.762 -0.034 0.000 1.464 250 H HN 0.655 nan 8.280 nan 0.000 0.575 251 A N 1.416 124.228 122.820 -0.013 0.000 2.427 251 A HA 0.502 4.720 4.320 -0.171 0.000 0.298 251 A C -2.778 174.856 177.584 0.084 0.000 1.036 251 A CA -1.588 50.421 52.037 -0.046 0.000 0.701 251 A CB 1.418 20.354 19.000 -0.106 0.000 1.250 251 A HN 0.211 nan 8.150 nan 0.000 0.412 252 P HA 0.332 nan 4.420 nan 0.000 0.274 252 P C -2.712 174.476 177.300 -0.186 0.000 1.256 252 P CA -1.184 61.884 63.100 -0.054 0.000 0.795 252 P CB -0.217 31.478 31.700 -0.008 0.000 1.038 253 P HA 0.098 nan 4.420 nan 0.000 0.271 253 P C 0.531 177.749 177.300 -0.137 0.000 1.216 253 P CA 0.145 63.109 63.100 -0.226 0.000 0.776 253 P CB 0.679 32.212 31.700 -0.277 0.000 0.881 254 Q N 1.327 121.075 119.800 -0.086 0.000 2.297 254 Q HA 0.112 4.350 4.340 -0.171 0.000 0.203 254 Q C 0.789 176.759 176.000 -0.049 0.000 0.931 254 Q CA 1.125 56.892 55.803 -0.059 0.000 0.885 254 Q CB 0.422 29.135 28.738 -0.042 0.000 0.991 254 Q HN 0.524 nan 8.270 nan 0.000 0.498 255 R N 0.165 120.636 120.500 -0.048 0.000 2.854 255 R HA 0.268 4.505 4.340 -0.171 0.000 0.271 255 R C -1.835 174.443 176.300 -0.037 0.000 0.996 255 R CA -1.952 54.127 56.100 -0.035 0.000 0.961 255 R CB 1.018 31.303 30.300 -0.024 0.000 1.182 255 R HN -0.178 nan 8.270 nan 0.000 0.479 256 P HA -0.203 nan 4.420 nan 0.000 0.221 256 P C 0.783 178.077 177.300 -0.011 0.000 1.145 256 P CA 1.314 64.406 63.100 -0.013 0.000 0.795 256 P CB 0.292 31.994 31.700 0.003 0.000 0.775 257 Q N -0.809 118.984 119.800 -0.011 0.000 2.389 257 Q HA -0.005 4.232 4.340 -0.171 0.000 0.204 257 Q C 0.001 175.995 176.000 -0.010 0.000 0.944 257 Q CA 0.694 56.494 55.803 -0.005 0.000 0.908 257 Q CB -0.771 27.967 28.738 -0.000 0.000 1.002 257 Q HN 0.196 nan 8.270 nan 0.000 0.493 258 D N 2.638 123.021 120.400 -0.028 0.000 2.399 258 D HA 0.128 4.665 4.640 -0.171 0.000 0.241 258 D C -0.388 175.884 176.300 -0.046 0.000 1.133 258 D CA 0.095 54.074 54.000 -0.035 0.000 0.890 258 D CB 0.677 41.443 40.800 -0.057 0.000 1.201 258 D HN 0.048 nan 8.370 nan 0.000 0.432 259 D N 0.351 120.747 120.400 -0.008 0.000 2.354 259 D HA 0.087 4.625 4.640 -0.171 0.000 0.247 259 D C 0.077 176.372 176.300 -0.008 0.000 1.138 259 D CA -0.092 53.928 54.000 0.033 0.000 0.958 259 D CB 0.292 41.147 40.800 0.091 0.000 1.144 259 D HN 0.230 nan 8.370 nan 0.000 0.458 260 Y N 0.193 120.532 120.300 0.064 0.000 2.480 260 Y HA 0.064 4.512 4.550 -0.171 0.000 0.338 260 Y C 1.307 177.238 175.900 0.052 0.000 1.220 260 Y CA 0.453 58.587 58.100 0.057 0.000 1.430 260 Y CB 0.609 39.105 38.460 0.060 0.000 1.311 260 Y HN 0.045 nan 8.280 nan 0.000 0.575 261 S N 2.652 118.487 115.700 0.225 0.000 2.480 261 S HA 0.688 5.055 4.470 -0.171 0.000 0.286 261 S C -0.959 173.741 174.600 0.166 0.000 1.180 261 S CA -0.684 57.627 58.200 0.184 0.000 1.075 261 S CB 0.035 63.363 63.200 0.213 0.000 0.996 261 S HN 0.588 nan 8.310 nan 0.000 0.487 262 V N 3.643 123.591 119.914 0.057 0.000 2.962 262 V HA 0.678 4.695 4.120 -0.171 0.000 0.313 262 V C -1.203 174.815 176.094 -0.127 0.000 1.099 262 V CA -1.084 61.162 62.300 -0.090 0.000 0.971 262 V CB 1.723 33.345 31.823 -0.335 0.000 1.028 262 V HN 0.780 nan 8.190 nan 0.000 0.430 263 L N 3.297 124.433 121.223 -0.145 0.000 2.276 263 L HA 0.539 4.777 4.340 -0.171 0.000 0.286 263 L C -0.728 176.158 176.870 0.026 0.000 1.024 263 L CA -0.161 54.648 54.840 -0.052 0.000 0.826 263 L CB 0.997 42.998 42.059 -0.097 0.000 1.211 263 L HN 0.589 nan 8.230 nan 0.000 0.422 264 F N 1.441 121.475 119.950 0.141 0.000 2.429 264 F HA 0.130 4.554 4.527 -0.172 0.000 0.348 264 F C 1.187 177.042 175.800 0.091 0.000 1.109 264 F CA -0.240 57.849 58.000 0.149 0.000 1.232 264 F CB 0.590 39.699 39.000 0.181 0.000 1.157 264 F HN 0.440 nan 8.300 nan 0.000 0.564 265 E N 2.034 122.344 120.200 0.182 0.000 2.415 265 E HA 0.048 4.296 4.350 -0.171 0.000 0.263 265 E C -0.877 175.695 176.600 -0.047 0.000 0.995 265 E CA 0.378 56.695 56.400 -0.137 0.000 0.915 265 E CB 0.433 30.069 29.700 -0.107 0.000 0.951 265 E HN 0.341 nan 8.360 nan 0.000 0.449 266 D N 1.940 122.270 120.400 -0.117 0.000 2.354 266 D HA -0.001 4.537 4.640 -0.171 0.000 0.230 266 D C 0.370 176.684 176.300 0.023 0.000 1.361 266 D CA -0.265 53.733 54.000 -0.003 0.000 0.992 266 D CB 0.949 41.825 40.800 0.127 0.000 1.409 266 D HN 0.413 nan 8.370 nan 0.000 0.573 267 T N -0.726 113.814 114.554 -0.022 0.000 3.113 267 T HA -0.083 4.165 4.350 -0.171 0.000 0.263 267 T C 1.579 176.276 174.700 -0.006 0.000 1.143 267 T CA 1.071 63.158 62.100 -0.021 0.000 1.090 267 T CB -0.078 68.765 68.868 -0.041 0.000 0.922 267 T HN 0.207 nan 8.240 nan 0.000 0.521 268 S N -0.635 115.066 115.700 0.002 0.000 2.561 268 S HA 0.151 4.518 4.470 -0.171 0.000 0.225 268 S C 0.082 174.564 174.600 -0.197 0.000 0.977 268 S CA -0.664 57.481 58.200 -0.091 0.000 0.926 268 S CB -0.735 62.384 63.200 -0.135 0.000 0.769 268 S HN 0.618 nan 8.310 nan 0.000 0.533 269 Y N 0.512 120.798 120.300 -0.022 0.000 2.352 269 Y HA 0.655 5.102 4.550 -0.172 0.000 0.326 269 Y C 1.574 177.475 175.900 0.001 0.000 1.166 269 Y CA -0.435 57.666 58.100 0.002 0.000 1.182 269 Y CB 1.099 39.576 38.460 0.028 0.000 1.216 269 Y HN 0.096 nan 8.280 nan 0.000 0.474 270 A N 1.070 123.971 122.820 0.134 0.000 1.933 270 A HA -0.215 4.003 4.320 -0.171 0.000 0.218 270 A C 1.544 179.190 177.584 0.104 0.000 1.175 270 A CA 2.015 54.103 52.037 0.084 0.000 0.628 270 A CB -0.576 18.462 19.000 0.063 0.000 0.814 270 A HN 0.872 nan 8.150 nan 0.000 0.444 271 D N -2.348 118.146 120.400 0.156 0.000 2.340 271 D HA 0.275 4.812 4.640 -0.171 0.000 0.220 271 D C 1.153 177.560 176.300 0.177 0.000 1.039 271 D CA 0.848 54.946 54.000 0.163 0.000 0.866 271 D CB -0.617 40.287 40.800 0.172 0.000 0.913 271 D HN 0.785 nan 8.370 nan 0.000 0.523 272 G N -0.644 108.213 108.800 0.095 0.000 2.159 272 G HA2 -0.279 3.578 3.960 -0.171 0.000 0.256 272 G HA3 -0.279 3.578 3.960 -0.171 0.000 0.256 272 G C -0.366 174.284 174.900 -0.416 0.000 0.977 272 G CA 0.374 45.403 45.100 -0.119 0.000 0.652 272 G HN 0.419 nan 8.290 nan 0.000 0.531 273 Y N 0.641 120.958 120.300 0.028 0.000 2.477 273 Y HA 0.608 5.056 4.550 -0.171 0.000 0.347 273 Y C 0.761 176.454 175.900 -0.345 0.000 0.981 273 Y CA -0.429 57.627 58.100 -0.072 0.000 1.033 273 Y CB 1.859 40.272 38.460 -0.078 0.000 1.245 273 Y HN 0.416 nan 8.280 nan 0.000 0.455 274 S N 3.337 118.935 115.700 -0.170 0.000 2.596 274 S HA 0.410 4.777 4.470 -0.171 0.000 0.260 274 S C -2.461 171.906 174.600 -0.388 0.000 1.336 274 S CA -1.049 56.858 58.200 -0.488 0.000 0.993 274 S CB 0.555 63.762 63.200 0.011 0.000 0.923 274 S HN 0.415 nan 8.310 nan 0.000 0.567 275 P HA 0.287 nan 4.420 nan 0.000 0.274 275 P C -2.754 174.468 177.300 -0.130 0.000 1.260 275 P CA -1.572 61.403 63.100 -0.207 0.000 0.793 275 P CB -1.350 30.282 31.700 -0.113 0.000 1.048 276 P HA 0.090 nan 4.420 nan 0.000 0.260 276 P C -0.543 176.758 177.300 0.001 0.000 1.185 276 P CA 1.113 64.145 63.100 -0.114 0.000 0.763 276 P CB 0.004 31.645 31.700 -0.097 0.000 0.776 277 L N 3.777 125.035 121.223 0.059 0.000 2.381 277 L HA 0.422 4.660 4.340 -0.171 0.000 0.268 277 L C 0.307 177.242 176.870 0.109 0.000 0.997 277 L CA -0.976 53.917 54.840 0.089 0.000 0.818 277 L CB 1.862 44.008 42.059 0.144 0.000 1.310 277 L HN 0.178 nan 8.230 nan 0.000 0.416 278 N N 1.738 120.491 118.700 0.088 0.000 2.444 278 N HA 0.452 5.089 4.740 -0.171 0.000 0.271 278 N C -0.958 174.635 175.510 0.138 0.000 1.069 278 N CA -0.155 52.960 53.050 0.108 0.000 0.965 278 N CB 1.912 40.446 38.487 0.078 0.000 1.092 278 N HN 0.177 nan 8.380 nan 0.000 0.476 279 V N 0.945 120.972 119.914 0.188 0.000 2.623 279 V HA 0.572 4.589 4.120 -0.171 0.000 0.304 279 V C 0.249 176.512 176.094 0.281 0.000 1.054 279 V CA -1.307 61.133 62.300 0.235 0.000 0.882 279 V CB 1.543 33.508 31.823 0.237 0.000 1.002 279 V HN 0.752 nan 8.190 nan 0.000 0.424 280 A N 3.040 126.022 122.820 0.270 0.000 2.466 280 A HA 0.244 4.462 4.320 -0.171 0.000 0.238 280 A C 1.167 178.894 177.584 0.238 0.000 1.074 280 A CA 0.101 52.259 52.037 0.201 0.000 0.774 280 A CB 0.170 19.241 19.000 0.119 0.000 1.015 280 A HN 0.945 nan 8.150 nan 0.000 0.498 281 Q N -0.097 119.826 119.800 0.204 0.000 2.197 281 Q HA -0.234 4.003 4.340 -0.171 0.000 0.207 281 Q C 1.969 178.051 176.000 0.137 0.000 0.984 281 Q CA 1.849 57.818 55.803 0.275 0.000 0.869 281 Q CB -0.174 28.670 28.738 0.178 0.000 0.906 281 Q HN 0.727 nan 8.270 nan 0.000 0.426 282 R N 0.202 120.653 120.500 -0.081 0.000 2.170 282 R HA -0.172 4.065 4.340 -0.171 0.000 0.242 282 R C 0.376 176.569 176.300 -0.177 0.000 1.145 282 R CA 1.484 57.409 56.100 -0.292 0.000 0.984 282 R CB -0.107 29.732 30.300 -0.769 0.000 0.869 282 R HN 0.284 nan 8.270 nan 0.000 0.455 283 Y N -1.513 118.926 120.300 0.232 0.000 2.720 283 Y HA 0.389 4.836 4.550 -0.171 0.000 0.268 283 Y C -0.714 175.374 175.900 0.313 0.000 1.142 283 Y CA -1.046 57.249 58.100 0.325 0.000 1.193 283 Y CB 0.772 39.340 38.460 0.180 0.000 1.176 283 Y HN -0.280 nan 8.280 nan 0.000 0.542 284 V N 1.755 121.843 119.914 0.290 0.000 2.483 284 V HA 0.690 4.708 4.120 -0.171 0.000 0.297 284 V C -0.319 175.791 176.094 0.025 0.000 1.027 284 V CA -1.065 61.268 62.300 0.054 0.000 0.855 284 V CB 1.792 33.499 31.823 -0.193 0.000 0.995 284 V HN 0.009 nan 8.190 nan 0.000 0.424 285 V N 1.888 121.710 119.914 -0.154 0.000 3.130 285 V HA 1.019 5.037 4.120 -0.171 0.000 0.310 285 V C 0.213 176.118 176.094 -0.315 0.000 1.158 285 V CA -1.001 61.226 62.300 -0.121 0.000 1.029 285 V CB 1.858 33.554 31.823 -0.211 0.000 1.057 285 V HN 1.098 nan 8.190 nan 0.000 0.436 286 A N 0.982 123.745 122.820 -0.094 0.000 2.462 286 A HA 0.587 4.804 4.320 -0.171 0.000 0.243 286 A C 0.322 177.761 177.584 -0.241 0.000 1.076 286 A CA 0.478 52.434 52.037 -0.134 0.000 0.773 286 A CB 0.155 19.202 19.000 0.078 0.000 1.010 286 A HN 1.694 nan 8.150 nan 0.000 0.493 287 C N 0.000 119.164 119.300 -0.226 0.000 2.653 287 C HA 0.000 4.357 4.460 -0.171 0.000 0.325 287 C CA 0.000 58.896 59.018 -0.203 0.000 1.963 287 C CB 0.000 27.633 27.740 -0.179 0.000 2.134 287 C HN 0.000 nan 8.230 nan 0.000 0.568