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 2b9e_1_A DATA FIRST_RESID 133 DATA SEQUENCE QLPRFVRVNT LKTCSDDVVD YFKRQGFSYQ GRASSLDDLR ALKGKHFLLD DATA SEQUENCE PLMPELLVFP AQTDLHEHPL YRAGHLILQD RASCLPAMLL DPPPGSHVID DATA SEQUENCE ACAAPGNKTS HLAALLKNQG KIFAFDLDAK RLASMATLLA RAGVSCCELA DATA SEQUENCE EEDFLAVSPS DPRYHEVHYI LLDPSCSGXX XXXXXXXXXX XXXXXXVRLH DATA SEQUENCE ALAGFQQRAL CHALTFPSLQ RLVYSTCSLC QEENEDVVRD ALQQNPGAFR DATA SEQUENCE LAPALPAWPH RGLSTFPGAE HCLRASPETT LSSGFFVAVI ERV 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 133 Q HA 0.000 nan 4.340 nan 0.000 0.214 133 Q C 0.000 176.037 176.000 0.062 0.000 1.003 133 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 133 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 134 L N 2.645 123.920 121.223 0.088 0.000 2.452 134 L HA 0.318 4.659 4.340 0.002 0.000 0.267 134 L C -1.918 175.008 176.870 0.094 0.000 1.188 134 L CA -1.480 53.435 54.840 0.125 0.000 0.821 134 L CB -0.089 42.085 42.059 0.193 0.000 1.102 134 L HN 0.302 nan 8.230 nan 0.000 0.470 135 P HA 0.101 nan 4.420 nan 0.000 0.271 135 P C -1.024 176.182 177.300 -0.156 0.000 1.233 135 P CA -0.389 62.642 63.100 -0.115 0.000 0.789 135 P CB 0.426 31.938 31.700 -0.314 0.000 0.951 136 R N 1.393 121.795 120.500 -0.162 0.000 2.254 136 R HA 0.412 4.754 4.340 0.002 0.000 0.318 136 R C -0.493 175.691 176.300 -0.193 0.000 1.031 136 R CA -0.263 55.796 56.100 -0.068 0.000 0.905 136 R CB -0.465 29.828 30.300 -0.011 0.000 1.050 136 R HN 0.447 nan 8.270 nan 0.000 0.456 137 F N 1.903 121.889 119.950 0.060 0.000 2.420 137 F HA 0.376 4.904 4.527 0.002 0.000 0.342 137 F C 0.557 176.373 175.800 0.027 0.000 1.113 137 F CA -0.928 57.105 58.000 0.054 0.000 1.059 137 F CB 1.771 40.786 39.000 0.025 0.000 1.128 137 F HN 0.158 nan 8.300 nan 0.000 0.475 138 V N 1.682 121.710 119.914 0.189 0.000 2.524 138 V HA 0.577 4.698 4.120 0.002 0.000 0.297 138 V C -0.652 175.487 176.094 0.075 0.000 1.035 138 V CA -1.059 61.294 62.300 0.088 0.000 0.867 138 V CB 1.427 33.263 31.823 0.021 0.000 1.004 138 V HN 0.852 nan 8.190 nan 0.000 0.426 139 R N 3.770 124.278 120.500 0.013 0.000 2.340 139 R HA 0.621 4.962 4.340 0.002 0.000 0.300 139 R C -0.695 175.588 176.300 -0.030 0.000 1.069 139 R CA -0.457 55.621 56.100 -0.038 0.000 0.984 139 R CB 1.545 31.753 30.300 -0.153 0.000 1.003 139 R HN 0.764 nan 8.270 nan 0.000 0.459 140 V N 5.127 125.033 119.914 -0.013 0.000 2.479 140 V HA -0.036 4.085 4.120 0.002 0.000 0.281 140 V C 0.360 176.424 176.094 -0.050 0.000 1.031 140 V CA -0.172 62.121 62.300 -0.011 0.000 1.038 140 V CB 0.569 32.397 31.823 0.009 0.000 0.981 140 V HN 0.706 nan 8.190 nan 0.000 0.478 141 N N 4.139 122.801 118.700 -0.062 0.000 2.415 141 N HA 0.043 4.784 4.740 0.002 0.000 0.250 141 N C 1.326 176.779 175.510 -0.094 0.000 1.127 141 N CA 0.311 53.314 53.050 -0.078 0.000 0.945 141 N CB 1.178 39.617 38.487 -0.079 0.000 1.196 141 N HN 0.776 nan 8.380 nan 0.000 0.499 142 T N 0.930 115.443 114.554 -0.068 0.000 3.113 142 T HA -0.034 4.317 4.350 0.002 0.000 0.263 142 T C 1.774 176.429 174.700 -0.074 0.000 1.143 142 T CA 0.496 62.556 62.100 -0.067 0.000 1.090 142 T CB -0.233 68.613 68.868 -0.037 0.000 0.922 142 T HN 0.441 nan 8.240 nan 0.000 0.521 143 L N -0.255 120.925 121.223 -0.072 0.000 2.201 143 L HA 0.085 4.427 4.340 0.002 0.000 0.212 143 L C 2.601 179.415 176.870 -0.093 0.000 1.105 143 L CA 1.268 56.066 54.840 -0.070 0.000 0.775 143 L CB -0.273 41.750 42.059 -0.059 0.000 0.913 143 L HN 0.280 nan 8.230 nan 0.000 0.440 144 K N -2.438 117.874 120.400 -0.147 0.000 2.464 144 K HA 0.190 4.512 4.320 0.002 0.000 0.206 144 K C 0.481 176.838 176.600 -0.405 0.000 1.186 144 K CA 0.099 56.254 56.287 -0.220 0.000 0.990 144 K CB 1.356 33.752 32.500 -0.174 0.000 1.003 144 K HN 0.061 nan 8.250 nan 0.000 0.562 145 T N -0.613 113.725 114.554 -0.360 0.000 2.648 145 T HA 0.429 4.780 4.350 0.002 0.000 0.304 145 T C -1.747 172.855 174.700 -0.164 0.000 1.312 145 T CA -0.603 61.291 62.100 -0.344 0.000 1.023 145 T CB 1.085 69.603 68.868 -0.584 0.000 1.612 145 T HN 0.302 nan 8.240 nan 0.000 0.487 146 C N 0.079 119.317 119.300 -0.103 0.000 3.080 146 C HA 0.821 5.282 4.460 0.002 0.000 0.307 146 C C 1.915 176.893 174.990 -0.021 0.000 1.311 146 C CA -0.174 58.814 59.018 -0.051 0.000 1.533 146 C CB 0.780 28.499 27.740 -0.034 0.000 1.970 146 C HN 0.809 nan 8.230 nan 0.000 0.467 147 S N 0.920 116.615 115.700 -0.008 0.000 2.383 147 S HA -0.156 4.315 4.470 0.002 0.000 0.229 147 S C 1.297 175.892 174.600 -0.010 0.000 1.030 147 S CA 2.264 60.466 58.200 0.004 0.000 1.002 147 S CB -0.392 62.810 63.200 0.005 0.000 0.829 147 S HN 0.898 nan 8.310 nan 0.000 0.467 148 D N 1.465 121.857 120.400 -0.014 0.000 2.123 148 D HA -0.101 4.540 4.640 0.002 0.000 0.196 148 D C 1.563 177.873 176.300 0.018 0.000 0.992 148 D CA 1.116 55.106 54.000 -0.016 0.000 0.833 148 D CB -0.484 40.314 40.800 -0.003 0.000 0.954 148 D HN 0.295 nan 8.370 nan 0.000 0.455 149 D N -0.234 120.187 120.400 0.035 0.000 2.144 149 D HA -0.075 4.566 4.640 0.002 0.000 0.200 149 D C 2.285 178.665 176.300 0.134 0.000 0.978 149 D CA 0.305 54.351 54.000 0.076 0.000 0.833 149 D CB -0.227 40.607 40.800 0.057 0.000 0.961 149 D HN 0.074 nan 8.370 nan 0.000 0.470 150 V N 0.560 120.551 119.914 0.128 0.000 2.358 150 V HA -0.187 3.934 4.120 0.002 0.000 0.246 150 V C 2.630 178.924 176.094 0.332 0.000 1.047 150 V CA 0.935 63.364 62.300 0.215 0.000 1.035 150 V CB -0.424 31.522 31.823 0.205 0.000 0.658 150 V HN 0.057 nan 8.190 nan 0.000 0.452 151 V N 0.551 120.589 119.914 0.207 0.000 2.287 151 V HA -0.339 3.782 4.120 0.002 0.000 0.248 151 V C 2.314 178.569 176.094 0.268 0.000 1.053 151 V CA 2.608 65.029 62.300 0.202 0.000 1.027 151 V CB -0.688 30.946 31.823 -0.315 0.000 0.646 151 V HN 0.670 nan 8.190 nan 0.000 0.447 152 D N -1.528 118.970 120.400 0.164 0.000 2.144 152 D HA -0.248 4.393 4.640 0.002 0.000 0.199 152 D C 2.008 178.415 176.300 0.178 0.000 0.984 152 D CA 1.421 55.512 54.000 0.152 0.000 0.834 152 D CB -0.206 40.654 40.800 0.099 0.000 0.955 152 D HN 0.548 nan 8.370 nan 0.000 0.465 153 Y N -0.564 119.774 120.300 0.063 0.000 2.128 153 Y HA -0.222 4.329 4.550 0.002 0.000 0.284 153 Y C 1.807 177.669 175.900 -0.063 0.000 1.154 153 Y CA 1.675 59.752 58.100 -0.039 0.000 1.149 153 Y CB -0.315 38.063 38.460 -0.136 0.000 0.976 153 Y HN -0.018 nan 8.280 nan 0.000 0.505 154 F N 0.450 120.555 119.950 0.257 0.000 2.171 154 F HA -0.173 4.355 4.527 0.002 0.000 0.300 154 F C 2.261 178.226 175.800 0.276 0.000 1.090 154 F CA 1.655 59.712 58.000 0.095 0.000 1.293 154 F CB -0.468 38.230 39.000 -0.504 0.000 1.013 154 F HN -0.072 nan 8.300 nan 0.000 0.486 155 K N -0.016 120.660 120.400 0.459 0.000 2.063 155 K HA -0.172 4.149 4.320 0.002 0.000 0.208 155 K C 2.037 178.775 176.600 0.230 0.000 1.048 155 K CA 1.407 57.921 56.287 0.379 0.000 0.928 155 K CB -0.209 32.464 32.500 0.288 0.000 0.713 155 K HN 0.212 nan 8.250 nan 0.000 0.442 156 R N 0.609 121.175 120.500 0.110 0.000 2.235 156 R HA -0.064 4.277 4.340 0.002 0.000 0.213 156 R C 1.558 177.856 176.300 -0.003 0.000 1.059 156 R CA 0.749 56.847 56.100 -0.003 0.000 0.997 156 R CB 0.066 30.288 30.300 -0.130 0.000 0.884 156 R HN 0.321 nan 8.270 nan 0.000 0.462 157 Q N -0.429 119.429 119.800 0.096 0.000 2.320 157 Q HA 0.115 4.456 4.340 0.002 0.000 0.201 157 Q C 0.558 176.689 176.000 0.218 0.000 0.910 157 Q CA 0.415 56.325 55.803 0.178 0.000 0.946 157 Q CB 1.111 30.051 28.738 0.336 0.000 1.062 157 Q HN 0.505 nan 8.270 nan 0.000 0.503 158 G N 0.801 109.724 108.800 0.205 0.000 2.141 158 G HA2 -0.267 3.695 3.960 0.002 0.000 0.242 158 G HA3 -0.267 3.695 3.960 0.002 0.000 0.242 158 G C -0.164 174.805 174.900 0.116 0.000 0.982 158 G CA -0.367 44.804 45.100 0.118 0.000 0.662 158 G HN 0.275 nan 8.290 nan 0.000 0.527 159 F N 1.010 121.119 119.950 0.265 0.000 2.382 159 F HA 0.608 5.136 4.527 0.002 0.000 0.331 159 F C 1.084 177.144 175.800 0.432 0.000 1.121 159 F CA 0.292 58.508 58.000 0.359 0.000 1.183 159 F CB 1.761 40.960 39.000 0.331 0.000 1.207 159 F HN 0.046 nan 8.300 nan 0.000 0.555 160 S N 2.906 118.961 115.700 0.592 0.000 2.438 160 S HA 0.270 4.741 4.470 0.002 0.000 0.316 160 S C -1.203 173.476 174.600 0.132 0.000 1.084 160 S CA -0.487 57.899 58.200 0.310 0.000 1.107 160 S CB -0.116 63.168 63.200 0.139 0.000 0.981 160 S HN 0.432 nan 8.310 nan 0.000 0.466 161 Y N 4.622 124.821 120.300 -0.170 0.000 2.393 161 Y HA 0.326 4.876 4.550 0.001 0.000 0.338 161 Y C 1.034 176.640 175.900 -0.490 0.000 1.029 161 Y CA -0.224 57.455 58.100 -0.701 0.000 1.239 161 Y CB 0.914 39.025 38.460 -0.583 0.000 1.170 161 Y HN 0.622 nan 8.280 nan 0.000 0.515 162 Q N 4.942 124.131 119.800 -1.019 0.000 2.280 162 Q HA 0.267 4.609 4.340 0.002 0.000 0.201 162 Q C 1.121 176.609 176.000 -0.854 0.000 0.890 162 Q CA 0.513 55.853 55.803 -0.771 0.000 0.947 162 Q CB 0.253 28.664 28.738 -0.546 0.000 1.081 162 Q HN 1.087 nan 8.270 nan 0.000 0.502 163 G N 2.161 110.036 108.800 -1.542 0.000 2.542 163 G HA2 -0.312 3.649 3.960 0.002 0.000 0.235 163 G HA3 -0.312 3.649 3.960 0.002 0.000 0.235 163 G C -0.541 174.009 174.900 -0.583 0.000 1.286 163 G CA -0.242 44.279 45.100 -0.964 0.000 0.904 163 G HN 0.351 nan 8.290 nan 0.000 0.577 164 R N 0.591 120.932 120.500 -0.265 0.000 2.297 164 R HA 0.635 4.976 4.340 0.002 0.000 0.308 164 R C 0.848 177.063 176.300 -0.142 0.000 1.029 164 R CA 0.172 56.186 56.100 -0.143 0.000 0.929 164 R CB 0.686 30.952 30.300 -0.057 0.000 1.046 164 R HN 1.473 nan 8.270 nan 0.000 0.461 165 A N 2.831 125.584 122.820 -0.111 0.000 2.498 165 A HA 0.081 4.402 4.320 0.002 0.000 0.239 165 A C 0.608 178.158 177.584 -0.057 0.000 1.068 165 A CA 0.028 52.014 52.037 -0.086 0.000 0.766 165 A CB 0.581 19.548 19.000 -0.055 0.000 1.003 165 A HN 0.936 nan 8.150 nan 0.000 0.497 166 S N -0.069 115.598 115.700 -0.056 0.000 2.458 166 S HA 0.156 4.627 4.470 0.002 0.000 0.223 166 S C 0.796 175.377 174.600 -0.031 0.000 1.019 166 S CA 0.717 58.892 58.200 -0.041 0.000 0.937 166 S CB -0.218 62.956 63.200 -0.043 0.000 0.788 166 S HN 1.317 nan 8.310 nan 0.000 0.511 167 S N -0.770 114.910 115.700 -0.033 0.000 2.615 167 S HA 0.495 4.966 4.470 0.002 0.000 0.269 167 S C 0.326 174.910 174.600 -0.028 0.000 1.161 167 S CA -0.807 57.374 58.200 -0.032 0.000 0.817 167 S CB 0.316 63.496 63.200 -0.033 0.000 1.131 167 S HN 0.061 nan 8.310 nan 0.000 0.467 168 L N 0.790 121.993 121.223 -0.034 0.000 2.191 168 L HA -0.072 4.269 4.340 0.002 0.000 0.212 168 L C 1.744 178.606 176.870 -0.014 0.000 1.103 168 L CA 1.329 56.157 54.840 -0.020 0.000 0.769 168 L CB -0.652 41.382 42.059 -0.043 0.000 0.908 168 L HN 0.715 nan 8.230 nan 0.000 0.438 169 D N 0.206 120.592 120.400 -0.023 0.000 2.149 169 D HA -0.191 4.451 4.640 0.002 0.000 0.198 169 D C 1.723 178.012 176.300 -0.019 0.000 0.990 169 D CA 1.153 55.141 54.000 -0.019 0.000 0.839 169 D CB -0.152 40.634 40.800 -0.022 0.000 0.948 169 D HN 0.310 nan 8.370 nan 0.000 0.460 170 D N 0.170 120.555 120.400 -0.026 0.000 2.149 170 D HA -0.112 4.529 4.640 0.002 0.000 0.198 170 D C 2.319 178.600 176.300 -0.032 0.000 0.990 170 D CA 0.468 54.449 54.000 -0.033 0.000 0.839 170 D CB -0.230 40.540 40.800 -0.050 0.000 0.948 170 D HN 0.286 nan 8.370 nan 0.000 0.460 171 L N 0.167 121.376 121.223 -0.024 0.000 2.109 171 L HA -0.027 4.314 4.340 0.002 0.000 0.207 171 L C 2.511 179.369 176.870 -0.021 0.000 1.086 171 L CA 0.739 55.561 54.840 -0.030 0.000 0.760 171 L CB -0.254 41.810 42.059 0.008 0.000 0.910 171 L HN -0.075 nan 8.230 nan 0.000 0.437 172 R N 0.219 120.717 120.500 -0.004 0.000 2.148 172 R HA -0.070 4.272 4.340 0.002 0.000 0.227 172 R C 2.161 178.458 176.300 -0.006 0.000 1.103 172 R CA 1.140 57.241 56.100 0.001 0.000 0.983 172 R CB -0.239 30.063 30.300 0.003 0.000 0.874 172 R HN 0.308 nan 8.270 nan 0.000 0.451 173 A N 0.806 123.619 122.820 -0.011 0.000 2.178 173 A HA 0.113 4.434 4.320 0.002 0.000 0.211 173 A C 0.864 178.442 177.584 -0.010 0.000 1.157 173 A CA -0.143 51.888 52.037 -0.011 0.000 0.780 173 A CB 0.019 19.014 19.000 -0.009 0.000 0.828 173 A HN 0.122 nan 8.150 nan 0.000 0.476 174 L N 0.828 122.047 121.223 -0.008 0.000 2.628 174 L HA 0.104 4.445 4.340 0.002 0.000 0.274 174 L C 0.281 177.149 176.870 -0.004 0.000 1.209 174 L CA 0.415 55.258 54.840 0.005 0.000 0.930 174 L CB 0.180 42.231 42.059 -0.014 0.000 1.183 174 L HN 0.278 nan 8.230 nan 0.000 0.492 175 K N 2.015 122.397 120.400 -0.030 0.000 2.533 175 K HA 0.726 5.047 4.320 0.002 0.000 0.284 175 K C 0.091 176.639 176.600 -0.087 0.000 1.025 175 K CA 0.256 56.513 56.287 -0.050 0.000 0.900 175 K CB 1.498 33.952 32.500 -0.076 0.000 1.519 175 K HN 0.512 nan 8.250 nan 0.000 0.432 176 G N 1.655 110.421 108.800 -0.058 0.000 2.583 176 G HA2 -0.317 3.644 3.960 0.002 0.000 0.292 176 G HA3 -0.317 3.644 3.960 0.002 0.000 0.292 176 G C -0.388 174.525 174.900 0.022 0.000 1.203 176 G CA 0.553 45.617 45.100 -0.060 0.000 0.987 176 G HN 0.534 nan 8.290 nan 0.000 0.554 177 K N 1.020 121.433 120.400 0.022 0.000 2.699 177 K HA 0.245 4.566 4.320 0.002 0.000 0.210 177 K C 0.474 177.356 176.600 0.471 0.000 1.076 177 K CA -0.147 56.184 56.287 0.074 0.000 1.109 177 K CB 0.173 32.402 32.500 -0.452 0.000 0.862 177 K HN 0.583 nan 8.250 nan 0.000 0.470 178 H N 0.391 119.598 119.070 0.229 0.000 2.615 178 H HA 0.195 4.753 4.556 0.002 0.000 0.363 178 H C -0.306 175.174 175.328 0.254 0.000 1.148 178 H CA -0.279 55.894 56.048 0.208 0.000 1.401 178 H CB 0.645 30.436 29.762 0.048 0.000 1.461 178 H HN 0.087 nan 8.280 nan 0.000 0.588 179 F N 0.822 120.721 119.950 -0.084 0.000 2.668 179 F HA 0.568 5.096 4.527 0.002 0.000 0.309 179 F C -2.134 173.484 175.800 -0.304 0.000 1.117 179 F CA -1.260 56.475 58.000 -0.443 0.000 0.951 179 F CB 1.121 39.394 39.000 -1.211 0.000 1.323 179 F HN 0.324 nan 8.300 nan 0.000 0.451 180 L N 0.052 121.057 121.223 -0.363 0.000 2.765 180 L HA 0.663 5.004 4.340 0.002 0.000 0.263 180 L C -1.755 175.039 176.870 -0.127 0.000 1.068 180 L CA -1.218 53.405 54.840 -0.362 0.000 0.903 180 L CB 1.301 43.145 42.059 -0.360 0.000 1.512 180 L HN 0.850 nan 8.230 nan 0.000 0.404 181 L N 1.270 122.459 121.223 -0.057 0.000 2.395 181 L HA 0.316 4.658 4.340 0.002 0.000 0.269 181 L C 0.462 177.340 176.870 0.014 0.000 1.133 181 L CA -0.209 54.650 54.840 0.031 0.000 0.812 181 L CB 0.840 42.943 42.059 0.073 0.000 1.125 181 L HN 0.752 nan 8.230 nan 0.000 0.452 182 D N 4.255 124.702 120.400 0.078 0.000 2.478 182 D HA -0.031 4.610 4.640 0.002 0.000 0.234 182 D C -1.627 174.717 176.300 0.074 0.000 1.154 182 D CA -0.978 53.095 54.000 0.121 0.000 0.874 182 D CB 1.517 42.434 40.800 0.195 0.000 1.198 182 D HN 0.300 nan 8.370 nan 0.000 0.455 183 P HA -0.057 nan 4.420 nan 0.000 0.223 183 P C 1.188 178.522 177.300 0.057 0.000 1.151 183 P CA 0.912 64.034 63.100 0.036 0.000 0.787 183 P CB 0.429 32.139 31.700 0.018 0.000 0.788 184 L N -3.041 118.238 121.223 0.094 0.000 2.758 184 L HA 0.231 4.572 4.340 0.002 0.000 0.234 184 L C 0.970 177.907 176.870 0.112 0.000 1.049 184 L CA 0.039 54.948 54.840 0.114 0.000 0.908 184 L CB -0.151 42.017 42.059 0.182 0.000 1.362 184 L HN -0.154 nan 8.230 nan 0.000 0.499 185 M N 3.336 123.010 119.600 0.122 0.000 2.105 185 M HA 0.303 4.784 4.480 0.002 0.000 0.350 185 M C -2.374 173.974 176.300 0.079 0.000 1.308 185 M CA -2.176 53.183 55.300 0.098 0.000 1.108 185 M CB -0.036 32.621 32.600 0.095 0.000 1.622 185 M HN -0.220 nan 8.290 nan 0.000 0.468 186 P HA 0.085 nan 4.420 nan 0.000 0.271 186 P C -0.057 177.271 177.300 0.048 0.000 1.218 186 P CA 0.334 63.468 63.100 0.056 0.000 0.780 186 P CB 0.526 32.256 31.700 0.050 0.000 0.901 187 E N -1.644 118.581 120.200 0.042 0.000 3.496 187 E HA -0.222 4.129 4.350 0.002 0.000 0.300 187 E C -0.252 176.368 176.600 0.033 0.000 0.877 187 E CA 0.586 57.003 56.400 0.028 0.000 1.050 187 E CB -2.013 27.689 29.700 0.003 0.000 1.532 187 E HN 0.337 nan 8.360 nan 0.000 0.447 188 L N 1.272 122.533 121.223 0.063 0.000 2.277 188 L HA 0.380 4.722 4.340 0.002 0.000 0.284 188 L C -0.132 176.816 176.870 0.131 0.000 1.028 188 L CA -0.415 54.486 54.840 0.101 0.000 0.835 188 L CB 0.700 42.837 42.059 0.130 0.000 1.215 188 L HN 0.075 nan 8.230 nan 0.000 0.425 189 L N 4.961 126.259 121.223 0.126 0.000 2.418 189 L HA 0.612 4.953 4.340 0.002 0.000 0.265 189 L C -0.573 176.328 176.870 0.052 0.000 1.143 189 L CA -0.727 54.173 54.840 0.100 0.000 0.809 189 L CB 1.520 43.673 42.059 0.157 0.000 1.124 189 L HN 0.280 nan 8.230 nan 0.000 0.456 190 V N 1.813 121.648 119.914 -0.133 0.000 2.577 190 V HA 0.466 4.588 4.120 0.002 0.000 0.303 190 V C -0.708 175.163 176.094 -0.371 0.000 1.042 190 V CA -0.569 61.554 62.300 -0.294 0.000 0.872 190 V CB 1.657 33.249 31.823 -0.385 0.000 0.998 190 V HN 0.402 nan 8.190 nan 0.000 0.423 191 F N 3.599 123.406 119.950 -0.238 0.000 2.579 191 F HA 0.668 5.196 4.527 0.002 0.000 0.324 191 F C -2.246 173.489 175.800 -0.110 0.000 1.058 191 F CA -2.598 55.327 58.000 -0.126 0.000 0.944 191 F CB 2.156 41.040 39.000 -0.193 0.000 1.245 191 F HN 0.287 nan 8.300 nan 0.000 0.477 192 P HA -0.016 nan 4.420 nan 0.000 0.266 192 P C 0.021 177.362 177.300 0.068 0.000 1.193 192 P CA 0.433 63.584 63.100 0.085 0.000 0.770 192 P CB 0.639 32.406 31.700 0.112 0.000 0.836 193 A N 3.007 125.847 122.820 0.033 0.000 1.958 193 A HA -0.231 4.090 4.320 0.002 0.000 0.221 193 A C 1.329 178.940 177.584 0.044 0.000 1.178 193 A CA 1.704 53.762 52.037 0.035 0.000 0.642 193 A CB -0.862 18.158 19.000 0.034 0.000 0.816 193 A HN 0.518 nan 8.150 nan 0.000 0.453 194 Q N 0.216 120.045 119.800 0.050 0.000 2.579 194 Q HA 0.155 4.496 4.340 0.002 0.000 0.344 194 Q C -0.171 175.865 176.000 0.060 0.000 0.997 194 Q CA 0.402 56.233 55.803 0.047 0.000 0.991 194 Q CB -0.430 28.331 28.738 0.038 0.000 1.279 194 Q HN 0.506 nan 8.270 nan 0.000 0.420 195 T N -1.149 113.439 114.554 0.058 0.000 2.809 195 T HA 0.314 4.665 4.350 0.002 0.000 0.284 195 T C -1.125 173.564 174.700 -0.019 0.000 0.992 195 T CA -0.721 61.406 62.100 0.044 0.000 0.957 195 T CB 1.454 70.376 68.868 0.090 0.000 0.942 195 T HN -0.041 nan 8.240 nan 0.000 0.439 196 D N 3.662 124.060 120.400 -0.003 0.000 2.193 196 D HA 0.379 5.020 4.640 0.002 0.000 0.244 196 D C 0.521 176.784 176.300 -0.063 0.000 1.064 196 D CA -0.656 53.338 54.000 -0.010 0.000 0.845 196 D CB 1.318 42.140 40.800 0.038 0.000 1.148 196 D HN 0.615 nan 8.370 nan 0.000 0.464 197 L N 3.178 124.306 121.223 -0.157 0.000 2.966 197 L HA 0.132 4.474 4.340 0.002 0.000 0.262 197 L C 1.728 178.442 176.870 -0.260 0.000 1.165 197 L CA -0.389 54.340 54.840 -0.186 0.000 0.978 197 L CB 0.188 42.052 42.059 -0.326 0.000 1.337 197 L HN 0.483 nan 8.230 nan 0.000 0.563 198 H N 1.626 120.470 119.070 -0.376 0.000 2.489 198 H HA -0.140 4.418 4.556 0.002 0.000 0.295 198 H C 1.214 176.152 175.328 -0.650 0.000 1.082 198 H CA 1.756 57.315 56.048 -0.816 0.000 1.295 198 H CB 0.378 29.833 29.762 -0.511 0.000 1.380 198 H HN 0.615 nan 8.280 nan 0.000 0.548 199 E N -0.353 119.761 120.200 -0.144 0.000 2.526 199 E HA -0.005 4.346 4.350 0.002 0.000 0.208 199 E C 0.486 177.094 176.600 0.014 0.000 0.997 199 E CA -0.283 56.090 56.400 -0.046 0.000 0.961 199 E CB 0.183 29.868 29.700 -0.024 0.000 1.030 199 E HN 0.304 nan 8.360 nan 0.000 0.483 200 H N 2.193 121.229 119.070 -0.057 0.000 2.732 200 H HA 0.063 4.620 4.556 0.002 0.000 0.351 200 H C -1.646 173.646 175.328 -0.061 0.000 1.090 200 H CA -1.329 54.688 56.048 -0.053 0.000 1.431 200 H CB 1.583 31.301 29.762 -0.074 0.000 1.447 200 H HN -0.139 nan 8.280 nan 0.000 0.582 201 P HA -0.153 nan 4.420 nan 0.000 0.217 201 P C 1.673 178.831 177.300 -0.237 0.000 1.148 201 P CA 1.126 64.063 63.100 -0.272 0.000 0.828 201 P CB 0.228 31.730 31.700 -0.329 0.000 0.783 202 L N -3.166 117.970 121.223 -0.145 0.000 2.240 202 L HA -0.123 4.218 4.340 0.002 0.000 0.211 202 L C 2.469 179.297 176.870 -0.070 0.000 1.106 202 L CA 1.005 55.704 54.840 -0.234 0.000 0.793 202 L CB -0.698 41.212 42.059 -0.247 0.000 0.927 202 L HN -0.005 nan 8.230 nan 0.000 0.446 203 Y N 0.998 121.265 120.300 -0.054 0.000 2.133 203 Y HA -0.210 4.342 4.550 0.002 0.000 0.287 203 Y C 2.844 178.706 175.900 -0.063 0.000 1.134 203 Y CA 1.432 59.497 58.100 -0.058 0.000 1.133 203 Y CB -0.055 38.376 38.460 -0.048 0.000 0.987 203 Y HN -0.071 nan 8.280 nan 0.000 0.502 204 R N 0.070 120.653 120.500 0.137 0.000 2.103 204 R HA -0.214 4.127 4.340 0.002 0.000 0.242 204 R C 2.256 178.489 176.300 -0.112 0.000 1.142 204 R CA 1.375 57.490 56.100 0.025 0.000 0.960 204 R CB -0.706 29.607 30.300 0.021 0.000 0.858 204 R HN 0.461 nan 8.270 nan 0.000 0.439 205 A N -0.127 122.582 122.820 -0.184 0.000 2.239 205 A HA 0.113 4.434 4.320 0.002 0.000 0.209 205 A C 1.403 178.935 177.584 -0.086 0.000 1.171 205 A CA 0.933 52.834 52.037 -0.227 0.000 0.768 205 A CB -0.262 18.399 19.000 -0.564 0.000 0.790 205 A HN 0.522 nan 8.150 nan 0.000 0.478 206 G N -1.460 107.259 108.800 -0.136 0.000 2.160 206 G HA2 -0.318 3.643 3.960 0.002 0.000 0.251 206 G HA3 -0.318 3.643 3.960 0.002 0.000 0.251 206 G C 0.524 175.448 174.900 0.040 0.000 1.008 206 G CA 0.780 45.814 45.100 -0.110 0.000 0.724 206 G HN 0.798 nan 8.290 nan 0.000 0.514 207 H N -0.986 117.997 119.070 -0.146 0.000 2.512 207 H HA 0.253 4.811 4.556 0.003 0.000 0.279 207 H C 1.068 176.340 175.328 -0.093 0.000 0.999 207 H CA 0.631 56.614 56.048 -0.109 0.000 1.283 207 H CB 0.373 30.067 29.762 -0.114 0.000 1.421 207 H HN 0.349 nan 8.280 nan 0.000 0.554 208 L N 1.424 122.655 121.223 0.014 0.000 2.365 208 L HA 0.460 4.802 4.340 0.002 0.000 0.273 208 L C -0.878 175.945 176.870 -0.079 0.000 1.000 208 L CA -0.599 54.232 54.840 -0.015 0.000 0.819 208 L CB 2.876 44.943 42.059 0.013 0.000 1.284 208 L HN -0.002 nan 8.230 nan 0.000 0.418 209 I N 3.710 124.246 120.570 -0.057 0.000 2.447 209 I HA 0.319 4.490 4.170 0.002 0.000 0.287 209 I C -0.498 175.610 176.117 -0.016 0.000 1.023 209 I CA -0.471 60.791 61.300 -0.063 0.000 1.083 209 I CB 2.034 39.983 38.000 -0.085 0.000 1.245 209 I HN 0.385 nan 8.210 nan 0.000 0.434 210 L N 6.713 127.949 121.223 0.021 0.000 2.325 210 L HA 0.385 4.726 4.340 0.002 0.000 0.284 210 L C -0.154 176.734 176.870 0.030 0.000 1.089 210 L CA 0.115 54.962 54.840 0.011 0.000 0.836 210 L CB 0.310 42.333 42.059 -0.061 0.000 1.184 210 L HN 0.627 nan 8.230 nan 0.000 0.444 211 Q N 2.494 122.315 119.800 0.034 0.000 2.263 211 Q HA 0.176 4.517 4.340 0.002 0.000 0.266 211 Q C -0.962 175.038 176.000 -0.001 0.000 1.002 211 Q CA -0.774 55.030 55.803 0.001 0.000 0.790 211 Q CB 2.350 31.055 28.738 -0.055 0.000 1.272 211 Q HN 0.642 nan 8.270 nan 0.000 0.435 212 D N 1.874 122.252 120.400 -0.036 0.000 2.515 212 D HA -0.119 4.523 4.640 0.002 0.000 0.232 212 D C 1.131 177.248 176.300 -0.305 0.000 1.157 212 D CA 0.509 54.437 54.000 -0.120 0.000 0.871 212 D CB 0.949 41.675 40.800 -0.124 0.000 1.200 212 D HN 0.612 nan 8.370 nan 0.000 0.466 213 R N 2.701 122.832 120.500 -0.615 0.000 2.096 213 R HA -0.238 4.103 4.340 0.002 0.000 0.240 213 R C 1.837 177.892 176.300 -0.409 0.000 1.139 213 R CA 1.765 57.432 56.100 -0.723 0.000 0.952 213 R CB -0.421 29.139 30.300 -1.233 0.000 0.854 213 R HN 0.614 nan 8.270 nan 0.000 0.436 214 A N -0.468 122.086 122.820 -0.443 0.000 2.014 214 A HA -0.090 4.232 4.320 0.002 0.000 0.218 214 A C 2.068 179.025 177.584 -1.045 0.000 1.163 214 A CA 1.450 53.095 52.037 -0.653 0.000 0.652 214 A CB -0.483 18.126 19.000 -0.651 0.000 0.808 214 A HN 0.453 nan 8.150 nan 0.000 0.449 215 S N -1.072 114.128 115.700 -0.833 0.000 2.440 215 S HA -0.173 4.299 4.470 0.002 0.000 0.238 215 S C 1.622 176.075 174.600 -0.246 0.000 1.010 215 S CA 1.455 59.332 58.200 -0.538 0.000 0.972 215 S CB -0.764 62.288 63.200 -0.247 0.000 0.774 215 S HN 0.660 nan 8.310 nan 0.000 0.501 216 C N 0.980 120.144 119.300 -0.226 0.000 2.500 216 C HA 0.276 4.737 4.460 0.002 0.000 0.273 216 C C 2.236 177.225 174.990 -0.003 0.000 1.428 216 C CA -0.204 58.797 59.018 -0.029 0.000 1.766 216 C CB -1.578 26.115 27.740 -0.078 0.000 1.817 216 C HN 0.574 nan 8.230 nan 0.000 0.543 217 L N 1.251 122.360 121.223 -0.191 0.000 2.027 217 L HA -0.066 4.275 4.340 0.002 0.000 0.206 217 L C -0.222 176.570 176.870 -0.129 0.000 1.074 217 L CA 1.755 56.467 54.840 -0.214 0.000 0.745 217 L CB -1.754 40.079 42.059 -0.377 0.000 0.898 217 L HN 0.155 nan 8.230 nan 0.000 0.433 218 P HA -0.172 nan 4.420 nan 0.000 0.215 218 P C 1.435 178.660 177.300 -0.125 0.000 1.157 218 P CA 1.813 64.879 63.100 -0.057 0.000 0.868 218 P CB -0.004 31.703 31.700 0.012 0.000 0.788 219 A N -0.801 121.903 122.820 -0.194 0.000 1.930 219 A HA -0.179 4.142 4.320 0.002 0.000 0.217 219 A C 2.272 179.613 177.584 -0.404 0.000 1.175 219 A CA 1.711 53.530 52.037 -0.363 0.000 0.627 219 A CB -1.512 17.122 19.000 -0.611 0.000 0.815 219 A HN 0.128 nan 8.150 nan 0.000 0.443 220 M N -0.520 118.855 119.600 -0.375 0.000 2.117 220 M HA -0.116 4.365 4.480 0.002 0.000 0.262 220 M C 1.805 178.015 176.300 -0.150 0.000 1.065 220 M CA 1.707 56.877 55.300 -0.218 0.000 1.114 220 M CB -0.250 32.302 32.600 -0.080 0.000 1.361 220 M HN 0.414 nan 8.290 nan 0.000 0.408 221 L N -0.130 121.012 121.223 -0.136 0.000 2.156 221 L HA -0.171 4.171 4.340 0.002 0.000 0.208 221 L C 2.379 179.207 176.870 -0.070 0.000 1.095 221 L CA 0.320 55.101 54.840 -0.098 0.000 0.770 221 L CB -0.606 41.388 42.059 -0.108 0.000 0.914 221 L HN 0.362 nan 8.230 nan 0.000 0.439 222 L N 0.390 121.561 121.223 -0.087 0.000 2.056 222 L HA -0.152 4.189 4.340 0.002 0.000 0.207 222 L C 0.703 177.512 176.870 -0.101 0.000 1.078 222 L CA 1.506 56.322 54.840 -0.039 0.000 0.749 222 L CB -0.484 41.543 42.059 -0.052 0.000 0.901 222 L HN 0.328 nan 8.230 nan 0.000 0.433 223 D N -0.605 119.685 120.400 -0.182 0.000 2.697 223 D HA -0.136 4.505 4.640 0.002 0.000 0.235 223 D C -2.144 173.936 176.300 -0.367 0.000 1.167 223 D CA 0.502 54.377 54.000 -0.209 0.000 0.656 223 D CB -0.610 40.122 40.800 -0.114 0.000 1.025 223 D HN 0.315 nan 8.370 nan 0.000 0.419 224 P HA 0.261 nan 4.420 nan 0.000 0.276 224 P C -2.593 174.444 177.300 -0.439 0.000 1.230 224 P CA -1.119 61.421 63.100 -0.934 0.000 0.776 224 P CB 0.746 31.988 31.700 -0.762 0.000 0.888 225 P HA 0.290 nan 4.420 nan 0.000 0.278 225 P C -2.608 174.641 177.300 -0.084 0.000 1.238 225 P CA -2.283 60.744 63.100 -0.122 0.000 0.794 225 P CB -0.849 30.834 31.700 -0.027 0.000 0.955 226 P HA -0.026 nan 4.420 nan 0.000 0.261 226 P C 1.122 178.416 177.300 -0.010 0.000 1.165 226 P CA 1.755 64.832 63.100 -0.038 0.000 0.759 226 P CB -0.329 31.353 31.700 -0.029 0.000 0.772 227 G N 1.710 110.511 108.800 0.001 0.000 2.213 227 G HA2 -0.231 3.731 3.960 0.002 0.000 0.236 227 G HA3 -0.231 3.731 3.960 0.002 0.000 0.236 227 G C 0.388 175.325 174.900 0.061 0.000 0.991 227 G CA 0.211 45.327 45.100 0.028 0.000 0.629 227 G HN 0.783 nan 8.290 nan 0.000 0.517 228 S N -0.073 115.667 115.700 0.066 0.000 2.614 228 S HA 0.599 5.070 4.470 0.002 0.000 0.265 228 S C -0.061 174.684 174.600 0.242 0.000 1.303 228 S CA -0.362 57.912 58.200 0.123 0.000 1.000 228 S CB 0.908 64.220 63.200 0.186 0.000 0.935 228 S HN 0.469 nan 8.310 nan 0.000 0.551 229 H N -0.547 118.539 119.070 0.027 0.000 2.467 229 H HA 0.628 5.185 4.556 0.002 0.000 0.326 229 H C -0.947 174.484 175.328 0.171 0.000 1.094 229 H CA -0.985 55.111 56.048 0.080 0.000 1.253 229 H CB 1.508 31.369 29.762 0.166 0.000 1.439 229 H HN 0.340 nan 8.280 nan 0.000 0.479 230 V N 5.143 125.187 119.914 0.217 0.000 2.789 230 V HA 0.299 4.420 4.120 0.002 0.000 0.311 230 V C -0.098 176.104 176.094 0.180 0.000 1.073 230 V CA -0.735 61.674 62.300 0.182 0.000 0.921 230 V CB 2.426 34.284 31.823 0.058 0.000 1.009 230 V HN 0.629 nan 8.190 nan 0.000 0.426 231 I N 2.836 123.488 120.570 0.136 0.000 2.377 231 I HA 0.389 4.560 4.170 0.002 0.000 0.293 231 I C -0.714 175.404 176.117 0.002 0.000 0.987 231 I CA -0.220 61.144 61.300 0.107 0.000 1.185 231 I CB 1.679 39.678 38.000 -0.001 0.000 1.341 231 I HN 0.574 nan 8.210 nan 0.000 0.455 232 D N 5.586 125.985 120.400 -0.001 0.000 2.454 232 D HA 0.370 5.011 4.640 0.002 0.000 0.225 232 D C 0.660 176.944 176.300 -0.028 0.000 1.081 232 D CA -0.247 53.723 54.000 -0.049 0.000 0.864 232 D CB 1.791 42.559 40.800 -0.054 0.000 1.040 232 D HN 0.628 nan 8.370 nan 0.000 0.517 233 A N 2.597 125.288 122.820 -0.214 0.000 1.930 233 A HA -0.027 4.294 4.320 0.002 0.000 0.217 233 A C 1.043 178.531 177.584 -0.159 0.000 1.175 233 A CA 0.575 52.308 52.037 -0.506 0.000 0.627 233 A CB 0.168 18.332 19.000 -1.394 0.000 0.815 233 A HN 0.622 nan 8.150 nan 0.000 0.443 234 C N -0.969 118.285 119.300 -0.077 0.000 3.002 234 C HA 0.671 5.132 4.460 0.002 0.000 0.248 234 C C 1.448 176.453 174.990 0.024 0.000 1.153 234 C CA -0.638 58.402 59.018 0.036 0.000 1.502 234 C CB -0.089 27.691 27.740 0.067 0.000 1.805 234 C HN 0.592 nan 8.230 nan 0.000 0.450 235 A N 1.171 124.015 122.820 0.040 0.000 1.997 235 A HA 0.605 4.926 4.320 0.002 0.000 0.212 235 A C 1.320 178.912 177.584 0.013 0.000 1.178 235 A CA 0.789 52.833 52.037 0.011 0.000 0.698 235 A CB -0.055 18.941 19.000 -0.007 0.000 0.842 235 A HN 0.832 nan 8.150 nan 0.000 0.458 236 A N 0.771 123.606 122.820 0.025 0.000 2.371 236 A HA 0.535 4.857 4.320 0.002 0.000 0.257 236 A C -1.551 176.048 177.584 0.024 0.000 1.089 236 A CA -1.052 50.998 52.037 0.021 0.000 0.794 236 A CB 0.080 19.095 19.000 0.025 0.000 1.029 236 A HN 0.214 nan 8.150 nan 0.000 0.488 237 P HA 0.191 nan 4.420 nan 0.000 0.256 237 P C 0.666 177.976 177.300 0.016 0.000 1.384 237 P CA 0.898 64.012 63.100 0.023 0.000 0.879 237 P CB 0.251 31.970 31.700 0.032 0.000 1.403 238 G N 0.603 109.410 108.800 0.012 0.000 2.144 238 G HA2 -0.253 3.708 3.960 0.002 0.000 0.218 238 G HA3 -0.253 3.708 3.960 0.002 0.000 0.218 238 G C 0.883 175.785 174.900 0.004 0.000 0.988 238 G CA 0.168 45.268 45.100 0.000 0.000 0.659 238 G HN 0.329 nan 8.290 nan 0.000 0.522 239 N N 0.251 118.960 118.700 0.015 0.000 2.058 239 N HA -0.066 4.675 4.740 0.002 0.000 0.191 239 N C 2.200 177.728 175.510 0.031 0.000 1.037 239 N CA 1.606 54.665 53.050 0.015 0.000 0.848 239 N CB -0.181 38.317 38.487 0.018 0.000 1.021 239 N HN 0.466 nan 8.380 nan 0.000 0.422 240 K N -0.009 120.414 120.400 0.039 0.000 2.148 240 K HA -0.017 4.304 4.320 0.002 0.000 0.204 240 K C 1.940 178.557 176.600 0.028 0.000 1.050 240 K CA 1.182 57.502 56.287 0.055 0.000 0.942 240 K CB -0.072 32.448 32.500 0.033 0.000 0.724 240 K HN 0.201 nan 8.250 nan 0.000 0.446 241 T N 0.950 115.503 114.554 -0.000 0.000 2.746 241 T HA -0.175 4.176 4.350 0.002 0.000 0.267 241 T C 2.170 176.859 174.700 -0.018 0.000 1.039 241 T CA 1.837 63.921 62.100 -0.028 0.000 1.142 241 T CB -0.322 68.521 68.868 -0.042 0.000 0.866 241 T HN 0.389 nan 8.240 nan 0.000 0.444 242 S N 0.907 116.606 115.700 -0.001 0.000 2.382 242 S HA -0.204 4.267 4.470 0.002 0.000 0.228 242 S C 1.894 176.521 174.600 0.045 0.000 1.027 242 S CA 1.345 59.543 58.200 -0.003 0.000 0.991 242 S CB -0.846 62.342 63.200 -0.021 0.000 0.823 242 S HN 0.742 nan 8.310 nan 0.000 0.469 243 H N 1.181 120.215 119.070 -0.059 0.000 2.326 243 H HA 0.064 4.621 4.556 0.002 0.000 0.301 243 H C 2.105 177.392 175.328 -0.070 0.000 1.081 243 H CA 1.409 57.421 56.048 -0.061 0.000 1.334 243 H CB -0.155 29.572 29.762 -0.059 0.000 1.385 243 H HN 0.333 nan 8.280 nan 0.000 0.504 244 L N 0.336 121.545 121.223 -0.022 0.000 2.013 244 L HA -0.238 4.103 4.340 0.002 0.000 0.212 244 L C 2.992 179.814 176.870 -0.079 0.000 1.073 244 L CA 1.112 55.886 54.840 -0.110 0.000 0.753 244 L CB -0.547 41.449 42.059 -0.105 0.000 0.890 244 L HN 0.396 nan 8.230 nan 0.000 0.432 245 A N -0.215 122.574 122.820 -0.052 0.000 1.933 245 A HA -0.157 4.164 4.320 0.002 0.000 0.218 245 A C 2.524 180.083 177.584 -0.041 0.000 1.175 245 A CA 1.713 53.715 52.037 -0.059 0.000 0.628 245 A CB -0.662 18.303 19.000 -0.059 0.000 0.814 245 A HN 0.426 nan 8.150 nan 0.000 0.444 246 A N -0.175 122.640 122.820 -0.008 0.000 1.902 246 A HA -0.022 4.300 4.320 0.002 0.000 0.217 246 A C 2.144 179.722 177.584 -0.009 0.000 1.181 246 A CA 1.452 53.490 52.037 0.003 0.000 0.623 246 A CB -0.587 18.440 19.000 0.045 0.000 0.818 246 A HN 0.473 nan 8.150 nan 0.000 0.443 247 L N -0.657 120.553 121.223 -0.021 0.000 2.083 247 L HA -0.127 4.215 4.340 0.002 0.000 0.209 247 L C 2.248 179.070 176.870 -0.079 0.000 1.083 247 L CA 0.837 55.638 54.840 -0.065 0.000 0.752 247 L CB -0.480 41.498 42.059 -0.134 0.000 0.899 247 L HN 0.345 nan 8.230 nan 0.000 0.433 248 L N -0.326 120.846 121.223 -0.085 0.000 2.465 248 L HA -0.090 4.252 4.340 0.002 0.000 0.224 248 L C 0.775 177.612 176.870 -0.056 0.000 1.145 248 L CA 0.350 55.143 54.840 -0.078 0.000 0.834 248 L CB -0.375 41.633 42.059 -0.085 0.000 0.944 248 L HN 0.260 nan 8.230 nan 0.000 0.451 249 K N 0.370 120.741 120.400 -0.048 0.000 3.035 249 K HA -0.263 4.058 4.320 0.002 0.000 0.262 249 K C 0.114 176.689 176.600 -0.042 0.000 1.024 249 K CA 0.521 56.784 56.287 -0.040 0.000 0.748 249 K CB -1.521 30.959 32.500 -0.034 0.000 1.247 249 K HN 0.342 nan 8.250 nan 0.000 0.482 250 N N -0.067 118.603 118.700 -0.051 0.000 2.708 250 N HA -0.190 4.552 4.740 0.002 0.000 0.251 250 N C -0.901 174.579 175.510 -0.051 0.000 1.123 250 N CA 1.634 54.651 53.050 -0.055 0.000 0.739 250 N CB -0.537 37.920 38.487 -0.049 0.000 1.113 250 N HN 0.623 nan 8.380 nan 0.000 0.561 251 Q N -0.257 119.516 119.800 -0.044 0.000 2.293 251 Q HA 0.611 4.952 4.340 0.002 0.000 0.261 251 Q C 0.971 176.956 176.000 -0.025 0.000 0.960 251 Q CA 0.023 55.809 55.803 -0.029 0.000 0.882 251 Q CB 1.948 30.676 28.738 -0.018 0.000 1.275 251 Q HN 0.368 nan 8.270 nan 0.000 0.445 252 G N 1.931 110.726 108.800 -0.008 0.000 2.451 252 G HA2 -0.130 3.832 3.960 0.002 0.000 0.208 252 G HA3 -0.130 3.832 3.960 0.002 0.000 0.208 252 G C -1.372 173.458 174.900 -0.116 0.000 1.248 252 G CA -0.905 44.214 45.100 0.032 0.000 0.989 252 G HN 0.361 nan 8.290 nan 0.000 0.559 253 K N -0.281 119.968 120.400 -0.252 0.000 2.501 253 K HA 0.646 4.967 4.320 0.002 0.000 0.252 253 K C -0.897 175.339 176.600 -0.607 0.000 0.934 253 K CA -0.586 55.329 56.287 -0.620 0.000 0.797 253 K CB 1.982 33.740 32.500 -1.236 0.000 1.270 253 K HN 0.570 nan 8.250 nan 0.000 0.431 254 I N 3.280 123.503 120.570 -0.577 0.000 2.382 254 I HA 0.307 4.479 4.170 0.002 0.000 0.285 254 I C -0.629 175.167 176.117 -0.535 0.000 1.007 254 I CA -0.797 60.249 61.300 -0.422 0.000 1.142 254 I CB 0.565 38.426 38.000 -0.232 0.000 1.289 254 I HN 0.328 nan 8.210 nan 0.000 0.453 255 F N 5.584 125.461 119.950 -0.122 0.000 2.404 255 F HA 0.557 5.085 4.527 0.002 0.000 0.359 255 F C 0.794 176.329 175.800 -0.441 0.000 1.134 255 F CA -0.398 57.466 58.000 -0.227 0.000 1.160 255 F CB 0.690 39.709 39.000 0.031 0.000 1.186 255 F HN 0.414 nan 8.300 nan 0.000 0.526 256 A N 4.239 126.788 122.820 -0.452 0.000 2.325 256 A HA 0.887 5.208 4.320 0.002 0.000 0.333 256 A C -1.279 175.906 177.584 -0.666 0.000 1.155 256 A CA -0.458 51.345 52.037 -0.390 0.000 0.814 256 A CB 0.696 19.580 19.000 -0.193 0.000 1.206 256 A HN 0.554 nan 8.150 nan 0.000 0.482 257 F N 0.439 120.427 119.950 0.063 0.000 2.588 257 F HA 0.631 5.159 4.527 0.002 0.000 0.310 257 F C -0.072 175.768 175.800 0.068 0.000 1.082 257 F CA -0.394 57.663 58.000 0.096 0.000 0.929 257 F CB 2.516 41.614 39.000 0.163 0.000 1.254 257 F HN 0.613 nan 8.300 nan 0.000 0.455 258 D N 1.395 121.947 120.400 0.254 0.000 2.648 258 D HA 0.348 4.989 4.640 0.002 0.000 0.244 258 D C -0.419 175.961 176.300 0.134 0.000 1.244 258 D CA -0.348 53.748 54.000 0.160 0.000 0.772 258 D CB 2.431 43.285 40.800 0.090 0.000 1.379 258 D HN 0.546 nan 8.370 nan 0.000 0.428 259 L N 0.574 121.847 121.223 0.083 0.000 2.556 259 L HA 0.170 4.511 4.340 0.002 0.000 0.226 259 L C 0.417 177.307 176.870 0.033 0.000 1.089 259 L CA 0.159 55.032 54.840 0.055 0.000 0.864 259 L CB 0.282 42.354 42.059 0.021 0.000 1.067 259 L HN 0.281 nan 8.230 nan 0.000 0.477 260 D N 0.041 120.457 120.400 0.027 0.000 2.339 260 D HA 0.277 4.918 4.640 0.002 0.000 0.241 260 D C 1.069 177.383 176.300 0.023 0.000 1.183 260 D CA 0.205 54.215 54.000 0.017 0.000 0.859 260 D CB 1.650 42.456 40.800 0.009 0.000 1.067 260 D HN 0.132 nan 8.370 nan 0.000 0.484 261 A N 4.605 127.437 122.820 0.021 0.000 1.908 261 A HA -0.213 4.108 4.320 0.002 0.000 0.218 261 A C 1.960 179.555 177.584 0.019 0.000 1.181 261 A CA 1.302 53.352 52.037 0.022 0.000 0.627 261 A CB -0.257 18.755 19.000 0.020 0.000 0.818 261 A HN 0.619 nan 8.150 nan 0.000 0.445 262 K N -0.799 119.610 120.400 0.015 0.000 2.026 262 K HA -0.101 4.220 4.320 0.002 0.000 0.208 262 K C 2.334 178.944 176.600 0.017 0.000 1.048 262 K CA 1.425 57.720 56.287 0.014 0.000 0.929 262 K CB -0.194 32.313 32.500 0.012 0.000 0.713 262 K HN 0.377 nan 8.250 nan 0.000 0.439 263 R N 0.745 121.255 120.500 0.018 0.000 2.092 263 R HA -0.044 4.297 4.340 0.002 0.000 0.231 263 R C 2.342 178.654 176.300 0.020 0.000 1.119 263 R CA 0.906 57.018 56.100 0.020 0.000 0.970 263 R CB -0.279 30.034 30.300 0.021 0.000 0.864 263 R HN 0.155 nan 8.270 nan 0.000 0.440 264 L N -0.010 121.226 121.223 0.021 0.000 2.083 264 L HA -0.168 4.174 4.340 0.002 0.000 0.209 264 L C 2.592 179.471 176.870 0.014 0.000 1.083 264 L CA 1.171 56.023 54.840 0.019 0.000 0.752 264 L CB -0.456 41.619 42.059 0.026 0.000 0.899 264 L HN 0.249 nan 8.230 nan 0.000 0.433 265 A N -0.854 121.976 122.820 0.016 0.000 1.898 265 A HA -0.168 4.154 4.320 0.002 0.000 0.216 265 A C 2.489 180.082 177.584 0.015 0.000 1.181 265 A CA 1.884 53.930 52.037 0.014 0.000 0.620 265 A CB -0.550 18.458 19.000 0.014 0.000 0.819 265 A HN 0.357 nan 8.150 nan 0.000 0.442 266 S N -0.669 115.042 115.700 0.019 0.000 2.382 266 S HA -0.210 4.261 4.470 0.002 0.000 0.228 266 S C 2.022 176.633 174.600 0.019 0.000 1.027 266 S CA 1.753 59.968 58.200 0.025 0.000 0.991 266 S CB -0.408 62.811 63.200 0.032 0.000 0.823 266 S HN 0.669 nan 8.310 nan 0.000 0.469 267 M N 1.658 121.265 119.600 0.012 0.000 2.117 267 M HA -0.109 4.373 4.480 0.002 0.000 0.262 267 M C 2.142 178.437 176.300 -0.007 0.000 1.065 267 M CA 1.623 56.925 55.300 0.002 0.000 1.114 267 M CB -0.397 32.203 32.600 -0.001 0.000 1.361 267 M HN 0.325 nan 8.290 nan 0.000 0.408 268 A N -0.146 122.671 122.820 -0.005 0.000 1.908 268 A HA -0.180 4.142 4.320 0.002 0.000 0.218 268 A C 2.100 179.677 177.584 -0.011 0.000 1.181 268 A CA 2.444 54.475 52.037 -0.010 0.000 0.627 268 A CB -1.409 17.589 19.000 -0.004 0.000 0.818 268 A HN 0.611 nan 8.150 nan 0.000 0.445 269 T N -0.055 114.497 114.554 -0.003 0.000 2.708 269 T HA -0.130 4.221 4.350 0.002 0.000 0.266 269 T C 1.868 176.557 174.700 -0.018 0.000 1.037 269 T CA 1.525 63.623 62.100 -0.003 0.000 1.146 269 T CB -0.406 68.472 68.868 0.015 0.000 0.865 269 T HN 0.369 nan 8.240 nan 0.000 0.435 270 L N 1.124 122.338 121.223 -0.016 0.000 2.017 270 L HA 0.024 4.365 4.340 0.002 0.000 0.208 270 L C 2.190 179.029 176.870 -0.051 0.000 1.073 270 L CA 1.613 56.430 54.840 -0.038 0.000 0.745 270 L CB -0.784 41.263 42.059 -0.020 0.000 0.894 270 L HN 0.238 nan 8.230 nan 0.000 0.432 271 L N -0.448 120.751 121.223 -0.040 0.000 2.042 271 L HA -0.231 4.110 4.340 0.002 0.000 0.210 271 L C 2.695 179.537 176.870 -0.047 0.000 1.076 271 L CA 1.397 56.209 54.840 -0.046 0.000 0.749 271 L CB -1.105 40.927 42.059 -0.045 0.000 0.893 271 L HN 0.447 nan 8.230 nan 0.000 0.432 272 A N -0.008 122.787 122.820 -0.041 0.000 1.873 272 A HA -0.220 4.101 4.320 0.002 0.000 0.215 272 A C 2.434 179.990 177.584 -0.046 0.000 1.186 272 A CA 1.528 53.542 52.037 -0.038 0.000 0.616 272 A CB -0.559 18.424 19.000 -0.029 0.000 0.823 272 A HN 0.328 nan 8.150 nan 0.000 0.442 273 R N -0.261 120.204 120.500 -0.059 0.000 2.105 273 R HA -0.121 4.220 4.340 0.002 0.000 0.239 273 R C 1.895 178.143 176.300 -0.086 0.000 1.135 273 R CA 1.486 57.535 56.100 -0.084 0.000 0.967 273 R CB -0.317 29.904 30.300 -0.132 0.000 0.861 273 R HN 0.428 nan 8.270 nan 0.000 0.442 274 A N -0.479 122.292 122.820 -0.083 0.000 2.251 274 A HA 0.222 4.543 4.320 0.002 0.000 0.209 274 A C 1.219 178.770 177.584 -0.054 0.000 1.187 274 A CA 0.637 52.630 52.037 -0.074 0.000 0.823 274 A CB -0.096 18.858 19.000 -0.077 0.000 0.846 274 A HN 0.574 nan 8.150 nan 0.000 0.486 275 G N -0.892 107.880 108.800 -0.048 0.000 2.176 275 G HA2 -0.187 3.775 3.960 0.002 0.000 0.252 275 G HA3 -0.187 3.775 3.960 0.002 0.000 0.252 275 G C 0.098 174.970 174.900 -0.046 0.000 1.024 275 G CA 0.181 45.257 45.100 -0.041 0.000 0.755 275 G HN 0.743 nan 8.290 nan 0.000 0.507 276 V N 1.043 120.927 119.914 -0.050 0.000 2.508 276 V HA 0.499 4.620 4.120 0.002 0.000 0.281 276 V C 1.352 177.411 176.094 -0.058 0.000 1.041 276 V CA 0.958 63.224 62.300 -0.056 0.000 1.016 276 V CB 1.512 33.299 31.823 -0.060 0.000 0.984 276 V HN 0.976 nan 8.190 nan 0.000 0.478 277 S N 1.149 116.812 115.700 -0.063 0.000 2.733 277 S HA 0.006 4.477 4.470 0.002 0.000 0.247 277 S C 1.009 175.560 174.600 -0.081 0.000 1.043 277 S CA 0.311 58.473 58.200 -0.062 0.000 1.066 277 S CB -0.081 63.090 63.200 -0.049 0.000 1.045 277 S HN 0.915 nan 8.310 nan 0.000 0.586 278 C N 0.231 119.469 119.300 -0.103 0.000 2.884 278 C HA 0.646 5.107 4.460 0.002 0.000 0.287 278 C C 0.747 175.613 174.990 -0.206 0.000 1.310 278 C CA -1.227 57.705 59.018 -0.144 0.000 1.725 278 C CB -1.894 25.767 27.740 -0.133 0.000 2.060 278 C HN 0.628 nan 8.230 nan 0.000 0.618 279 C N 2.919 122.116 119.300 -0.172 0.000 2.295 279 C HA 0.534 4.995 4.460 0.002 0.000 0.331 279 C C -0.022 174.862 174.990 -0.178 0.000 1.280 279 C CA 0.046 58.945 59.018 -0.198 0.000 1.746 279 C CB -0.140 27.513 27.740 -0.145 0.000 2.328 279 C HN 0.659 nan 8.230 nan 0.000 0.521 280 E N 4.564 124.629 120.200 -0.224 0.000 2.055 280 E HA 0.322 4.673 4.350 0.002 0.000 0.274 280 E C -0.925 175.597 176.600 -0.130 0.000 0.949 280 E CA -0.402 55.926 56.400 -0.119 0.000 0.775 280 E CB 1.360 31.045 29.700 -0.026 0.000 1.097 280 E HN 0.535 nan 8.360 nan 0.000 0.404 281 L N 3.007 124.170 121.223 -0.100 0.000 2.295 281 L HA 0.589 4.930 4.340 0.002 0.000 0.285 281 L C -0.949 175.884 176.870 -0.063 0.000 1.035 281 L CA -0.368 54.402 54.840 -0.115 0.000 0.806 281 L CB 1.234 43.251 42.059 -0.071 0.000 1.214 281 L HN 0.530 nan 8.230 nan 0.000 0.426 282 A N 4.085 126.857 122.820 -0.081 0.000 2.393 282 A HA 0.500 4.821 4.320 0.002 0.000 0.306 282 A C -0.707 176.974 177.584 0.162 0.000 1.050 282 A CA -0.625 51.459 52.037 0.078 0.000 0.724 282 A CB 0.900 20.016 19.000 0.192 0.000 1.248 282 A HN 0.715 nan 8.150 nan 0.000 0.424 283 E N 2.020 122.310 120.200 0.150 0.000 1.893 283 E HA 0.352 4.703 4.350 0.002 0.000 0.269 283 E C -0.644 176.067 176.600 0.184 0.000 1.129 283 E CA 0.243 56.731 56.400 0.146 0.000 0.904 283 E CB 0.173 29.929 29.700 0.093 0.000 1.077 283 E HN 0.620 nan 8.360 nan 0.000 0.407 284 E N 2.610 122.960 120.200 0.250 0.000 2.372 284 E HA 0.073 4.424 4.350 0.002 0.000 0.279 284 E C -1.624 175.086 176.600 0.184 0.000 0.946 284 E CA -0.941 55.595 56.400 0.228 0.000 0.769 284 E CB 1.377 31.274 29.700 0.328 0.000 1.230 284 E HN 0.358 nan 8.360 nan 0.000 0.442 285 D N 1.597 122.056 120.400 0.098 0.000 2.371 285 D HA -0.016 4.625 4.640 0.002 0.000 0.256 285 D C 0.466 176.795 176.300 0.049 0.000 1.193 285 D CA 0.049 54.100 54.000 0.085 0.000 0.881 285 D CB 0.413 41.234 40.800 0.036 0.000 1.143 285 D HN 0.360 nan 8.370 nan 0.000 0.473 286 F N 4.292 124.236 119.950 -0.011 0.000 2.202 286 F HA -0.121 4.407 4.527 0.002 0.000 0.301 286 F C 1.562 177.306 175.800 -0.094 0.000 1.082 286 F CA 1.216 59.149 58.000 -0.112 0.000 1.313 286 F CB -0.082 38.952 39.000 0.057 0.000 1.024 286 F HN 0.483 nan 8.300 nan 0.000 0.495 287 L N -0.310 120.754 121.223 -0.265 0.000 2.362 287 L HA -0.080 4.261 4.340 0.002 0.000 0.219 287 L C 2.436 178.971 176.870 -0.558 0.000 1.134 287 L CA 0.846 55.298 54.840 -0.647 0.000 0.807 287 L CB -0.955 40.931 42.059 -0.289 0.000 0.927 287 L HN 0.245 nan 8.230 nan 0.000 0.447 288 A N -0.649 122.001 122.820 -0.283 0.000 2.218 288 A HA 0.147 4.468 4.320 0.002 0.000 0.209 288 A C 0.922 178.427 177.584 -0.132 0.000 1.168 288 A CA -0.042 51.896 52.037 -0.166 0.000 0.804 288 A CB -0.046 18.907 19.000 -0.077 0.000 0.834 288 A HN 0.095 nan 8.150 nan 0.000 0.482 289 V N 1.608 121.397 119.914 -0.209 0.000 2.439 289 V HA 0.183 4.304 4.120 0.002 0.000 0.271 289 V C 0.765 176.860 176.094 0.002 0.000 1.040 289 V CA -0.038 62.168 62.300 -0.155 0.000 1.002 289 V CB 0.897 32.421 31.823 -0.499 0.000 1.000 289 V HN 0.376 nan 8.190 nan 0.000 0.477 290 S N 7.224 122.953 115.700 0.049 0.000 2.474 290 S HA 0.282 4.753 4.470 0.002 0.000 0.276 290 S C -1.230 173.272 174.600 -0.164 0.000 1.227 290 S CA -1.231 56.948 58.200 -0.034 0.000 1.050 290 S CB 1.108 64.311 63.200 0.006 0.000 0.939 290 S HN 0.592 nan 8.310 nan 0.000 0.490 291 P HA -0.072 nan 4.420 nan 0.000 0.221 291 P C 0.991 178.088 177.300 -0.339 0.000 1.145 291 P CA 0.867 63.334 63.100 -1.056 0.000 0.795 291 P CB 0.005 31.002 31.700 -1.171 0.000 0.775 292 S N -2.884 112.711 115.700 -0.175 0.000 2.575 292 S HA 0.030 4.501 4.470 0.002 0.000 0.215 292 S C 0.787 175.380 174.600 -0.010 0.000 0.966 292 S CA -0.340 57.819 58.200 -0.068 0.000 0.911 292 S CB -0.759 62.398 63.200 -0.071 0.000 0.780 292 S HN 0.032 nan 8.310 nan 0.000 0.514 293 D N 3.435 123.858 120.400 0.037 0.000 2.434 293 D HA 0.133 4.774 4.640 0.002 0.000 0.252 293 D C -1.629 174.649 176.300 -0.037 0.000 1.185 293 D CA -1.667 52.342 54.000 0.015 0.000 0.886 293 D CB 1.284 42.137 40.800 0.088 0.000 1.148 293 D HN 0.020 nan 8.370 nan 0.000 0.483 294 P HA -0.128 nan 4.420 nan 0.000 0.218 294 P C 1.169 178.488 177.300 0.031 0.000 1.146 294 P CA 1.057 64.139 63.100 -0.030 0.000 0.813 294 P CB 0.195 31.848 31.700 -0.079 0.000 0.778 295 R N -1.790 118.544 120.500 -0.277 0.000 2.159 295 R HA -0.134 4.207 4.340 0.002 0.000 0.237 295 R C 1.041 176.969 176.300 -0.619 0.000 1.131 295 R CA 1.223 57.005 56.100 -0.530 0.000 0.982 295 R CB -0.484 29.237 30.300 -0.964 0.000 0.868 295 R HN 0.353 nan 8.270 nan 0.000 0.453 296 Y N -0.641 119.642 120.300 -0.027 0.000 2.555 296 Y HA 0.082 4.633 4.550 0.002 0.000 0.259 296 Y C 1.833 177.834 175.900 0.168 0.000 1.179 296 Y CA -0.546 57.558 58.100 0.007 0.000 1.230 296 Y CB -0.525 38.032 38.460 0.162 0.000 1.146 296 Y HN 0.187 nan 8.280 nan 0.000 0.526 297 H N -0.027 119.141 119.070 0.163 0.000 2.491 297 H HA -0.009 4.548 4.556 0.002 0.000 0.290 297 H C 0.176 175.594 175.328 0.150 0.000 1.050 297 H CA 1.606 57.741 56.048 0.145 0.000 1.309 297 H CB 0.125 29.930 29.762 0.071 0.000 1.392 297 H HN 0.462 nan 8.280 nan 0.000 0.554 298 E N 1.164 121.176 120.200 -0.313 0.000 2.501 298 E HA 0.177 4.528 4.350 0.002 0.000 0.201 298 E C -0.113 176.338 176.600 -0.249 0.000 1.016 298 E CA -0.240 55.943 56.400 -0.361 0.000 0.920 298 E CB 1.098 30.407 29.700 -0.652 0.000 1.023 298 E HN 0.105 nan 8.360 nan 0.000 0.474 299 V N 2.068 122.050 119.914 0.113 0.000 2.450 299 V HA -0.057 4.065 4.120 0.002 0.000 0.281 299 V C 0.736 176.937 176.094 0.178 0.000 1.019 299 V CA 0.785 63.212 62.300 0.211 0.000 1.062 299 V CB -0.015 31.990 31.823 0.303 0.000 0.979 299 V HN 0.368 nan 8.190 nan 0.000 0.477 300 H N 3.114 122.227 119.070 0.071 0.000 2.740 300 H HA 0.265 4.822 4.556 0.002 0.000 0.265 300 H C -0.661 174.365 175.328 -0.503 0.000 0.978 300 H CA 0.002 55.909 56.048 -0.235 0.000 1.198 300 H CB 0.620 30.133 29.762 -0.414 0.000 1.467 300 H HN 0.574 nan 8.280 nan 0.000 0.511 301 Y N 0.604 121.009 120.300 0.175 0.000 2.442 301 Y HA 0.468 5.019 4.550 0.001 0.000 0.344 301 Y C -0.702 175.215 175.900 0.028 0.000 0.976 301 Y CA -0.898 57.255 58.100 0.088 0.000 1.040 301 Y CB 1.939 40.437 38.460 0.063 0.000 1.228 301 Y HN -0.103 nan 8.280 nan 0.000 0.451 302 I N 4.078 124.720 120.570 0.120 0.000 2.533 302 I HA 0.376 4.547 4.170 0.002 0.000 0.290 302 I C -1.318 174.794 176.117 -0.008 0.000 1.056 302 I CA -0.850 60.453 61.300 0.005 0.000 1.057 302 I CB 2.454 40.402 38.000 -0.087 0.000 1.240 302 I HN 0.448 nan 8.210 nan 0.000 0.423 303 L N 6.968 128.161 121.223 -0.049 0.000 2.287 303 L HA 0.556 4.897 4.340 0.002 0.000 0.287 303 L C -1.382 175.417 176.870 -0.120 0.000 1.022 303 L CA -0.682 54.120 54.840 -0.065 0.000 0.814 303 L CB 1.343 43.367 42.059 -0.059 0.000 1.217 303 L HN 0.478 nan 8.230 nan 0.000 0.420 304 L N 5.095 126.257 121.223 -0.103 0.000 2.345 304 L HA 0.496 4.838 4.340 0.002 0.000 0.274 304 L C -1.183 175.592 176.870 -0.159 0.000 0.999 304 L CA 0.078 54.841 54.840 -0.128 0.000 0.849 304 L CB 1.392 43.425 42.059 -0.044 0.000 1.220 304 L HN 0.593 nan 8.230 nan 0.000 0.422 305 D N 6.476 126.790 120.400 -0.144 0.000 2.513 305 D HA 0.400 5.041 4.640 0.002 0.000 0.295 305 D C -2.654 173.597 176.300 -0.082 0.000 1.202 305 D CA -1.321 52.581 54.000 -0.163 0.000 0.849 305 D CB 1.095 41.847 40.800 -0.081 0.000 1.116 305 D HN 0.324 nan 8.370 nan 0.000 0.502 306 P HA 0.223 nan 4.420 nan 0.000 0.276 306 P C -0.187 177.158 177.300 0.076 0.000 1.252 306 P CA -0.507 62.666 63.100 0.122 0.000 0.802 306 P CB 0.947 32.808 31.700 0.268 0.000 1.035 307 S N -0.115 115.647 115.700 0.103 0.000 2.558 307 S HA 0.228 4.699 4.470 0.002 0.000 0.288 307 S C 0.767 175.403 174.600 0.059 0.000 1.318 307 S CA -0.177 58.051 58.200 0.046 0.000 1.056 307 S CB -0.688 62.513 63.200 0.002 0.000 0.853 307 S HN 0.782 nan 8.310 nan 0.000 0.505 308 C N 0.866 120.181 119.300 0.025 0.000 3.318 308 C HA 0.760 5.221 4.460 0.002 0.000 0.329 308 C C 1.766 176.761 174.990 0.009 0.000 1.449 308 C CA -0.232 58.797 59.018 0.018 0.000 1.397 308 C CB 0.672 28.404 27.740 -0.013 0.000 1.810 308 C HN 0.849 nan 8.230 nan 0.000 0.449 309 S N 2.031 117.731 115.700 0.001 0.000 2.504 309 S HA 0.232 4.703 4.470 0.002 0.000 0.276 309 S C 1.405 176.003 174.600 -0.004 0.000 1.065 309 S CA 2.126 60.321 58.200 -0.008 0.000 1.500 309 S CB -1.916 61.273 63.200 -0.018 0.000 1.295 309 S HN 3.014 nan 8.310 nan 0.000 0.432 330 R N 0.319 120.792 120.500 -0.045 0.000 2.752 330 R HA 0.361 4.703 4.340 0.002 0.000 0.279 330 R C 1.208 177.481 176.300 -0.045 0.000 1.212 330 R CA 0.203 56.285 56.100 -0.030 0.000 1.169 330 R CB 0.181 30.473 30.300 -0.012 0.000 1.286 330 R HN 0.462 nan 8.270 nan 0.000 0.564 331 L N -0.066 121.083 121.223 -0.125 0.000 2.023 331 L HA -0.109 4.232 4.340 0.002 0.000 0.205 331 L C 1.682 178.470 176.870 -0.137 0.000 1.073 331 L CA 1.929 56.661 54.840 -0.180 0.000 0.745 331 L CB -0.254 41.617 42.059 -0.313 0.000 0.900 331 L HN 0.354 nan 8.230 nan 0.000 0.435 332 H N -0.614 118.468 119.070 0.020 0.000 2.423 332 H HA 0.056 4.613 4.556 0.002 0.000 0.297 332 H C 2.109 177.458 175.328 0.034 0.000 1.075 332 H CA 1.192 57.253 56.048 0.021 0.000 1.342 332 H CB -0.452 29.319 29.762 0.014 0.000 1.395 332 H HN 0.480 nan 8.280 nan 0.000 0.530 333 A N 1.156 124.057 122.820 0.135 0.000 1.898 333 A HA -0.072 4.250 4.320 0.002 0.000 0.216 333 A C 2.689 180.345 177.584 0.121 0.000 1.181 333 A CA 0.837 52.939 52.037 0.108 0.000 0.620 333 A CB -0.812 18.232 19.000 0.074 0.000 0.819 333 A HN 0.244 nan 8.150 nan 0.000 0.442 334 L N -0.616 120.664 121.223 0.094 0.000 2.012 334 L HA -0.215 4.126 4.340 0.002 0.000 0.210 334 L C 3.088 180.050 176.870 0.154 0.000 1.073 334 L CA 1.258 56.171 54.840 0.122 0.000 0.748 334 L CB -0.531 41.569 42.059 0.068 0.000 0.891 334 L HN 0.421 nan 8.230 nan 0.000 0.431 335 A N 0.111 122.994 122.820 0.105 0.000 1.972 335 A HA -0.113 4.208 4.320 0.002 0.000 0.219 335 A C 2.390 180.027 177.584 0.088 0.000 1.169 335 A CA 1.626 53.717 52.037 0.091 0.000 0.635 335 A CB -1.221 17.822 19.000 0.072 0.000 0.810 335 A HN 0.465 nan 8.150 nan 0.000 0.446 336 G N -1.006 107.860 108.800 0.110 0.000 2.421 336 G HA2 -0.245 3.717 3.960 0.002 0.000 0.216 336 G HA3 -0.245 3.717 3.960 0.002 0.000 0.216 336 G C 1.456 176.422 174.900 0.110 0.000 1.171 336 G CA 1.185 46.341 45.100 0.095 0.000 0.775 336 G HN 0.511 nan 8.290 nan 0.000 0.543 337 F N 1.494 121.471 119.950 0.045 0.000 2.134 337 F HA -0.058 4.470 4.527 0.002 0.000 0.299 337 F C 2.940 178.792 175.800 0.086 0.000 1.097 337 F CA 1.915 59.949 58.000 0.057 0.000 1.264 337 F CB -0.296 38.737 39.000 0.056 0.000 1.001 337 F HN 0.210 nan 8.300 nan 0.000 0.479 338 Q N -0.299 119.507 119.800 0.010 0.000 2.061 338 Q HA -0.298 4.043 4.340 0.002 0.000 0.204 338 Q C 2.224 178.156 176.000 -0.113 0.000 0.984 338 Q CA 2.047 57.846 55.803 -0.006 0.000 0.846 338 Q CB -0.428 28.424 28.738 0.191 0.000 0.902 338 Q HN 0.443 nan 8.270 nan 0.000 0.421 339 Q N 0.869 120.611 119.800 -0.096 0.000 2.084 339 Q HA -0.140 4.201 4.340 0.002 0.000 0.202 339 Q C 1.841 177.763 176.000 -0.130 0.000 0.978 339 Q CA 1.603 57.334 55.803 -0.120 0.000 0.844 339 Q CB 0.037 28.727 28.738 -0.080 0.000 0.898 339 Q HN 0.204 nan 8.270 nan 0.000 0.426 340 R N -0.511 119.899 120.500 -0.150 0.000 2.073 340 R HA -0.090 4.251 4.340 0.002 0.000 0.234 340 R C 2.250 178.451 176.300 -0.164 0.000 1.134 340 R CA 1.278 57.291 56.100 -0.144 0.000 0.952 340 R CB -0.555 29.671 30.300 -0.124 0.000 0.850 340 R HN 0.372 nan 8.270 nan 0.000 0.433 341 A N 1.079 123.688 122.820 -0.352 0.000 1.930 341 A HA -0.142 4.179 4.320 0.002 0.000 0.217 341 A C 2.059 179.702 177.584 0.099 0.000 1.175 341 A CA 0.955 52.904 52.037 -0.148 0.000 0.627 341 A CB -0.377 18.323 19.000 -0.499 0.000 0.815 341 A HN 0.214 nan 8.150 nan 0.000 0.443 342 L N -0.256 120.949 121.223 -0.029 0.000 2.027 342 L HA -0.117 4.225 4.340 0.002 0.000 0.206 342 L C 2.455 179.307 176.870 -0.029 0.000 1.074 342 L CA 2.032 56.849 54.840 -0.037 0.000 0.745 342 L CB -0.976 40.961 42.059 -0.203 0.000 0.898 342 L HN 0.457 nan 8.230 nan 0.000 0.433 343 C N -0.796 118.481 119.300 -0.038 0.000 2.413 343 C HA -0.189 4.273 4.460 0.002 0.000 0.276 343 C C 2.697 177.717 174.990 0.050 0.000 1.248 343 C CA 1.037 60.044 59.018 -0.019 0.000 1.742 343 C CB -1.382 26.343 27.740 -0.024 0.000 2.017 343 C HN 0.745 nan 8.230 nan 0.000 0.481 344 H N 1.295 120.356 119.070 -0.015 0.000 2.321 344 H HA -0.062 4.495 4.556 0.002 0.000 0.300 344 H C 2.197 177.627 175.328 0.170 0.000 1.087 344 H CA 2.175 58.218 56.048 -0.008 0.000 1.319 344 H CB -0.360 29.328 29.762 -0.123 0.000 1.379 344 H HN 0.351 nan 8.280 nan 0.000 0.501 345 A N 0.519 123.509 122.820 0.283 0.000 1.940 345 A HA -0.116 4.205 4.320 0.002 0.000 0.219 345 A C 2.437 180.134 177.584 0.190 0.000 1.176 345 A CA 1.574 53.810 52.037 0.333 0.000 0.631 345 A CB -0.901 18.240 19.000 0.235 0.000 0.814 345 A HN 0.491 nan 8.150 nan 0.000 0.446 346 L N 0.214 121.435 121.223 -0.003 0.000 2.456 346 L HA -0.087 4.254 4.340 0.002 0.000 0.224 346 L C 2.456 179.385 176.870 0.099 0.000 1.148 346 L CA 1.378 56.119 54.840 -0.165 0.000 0.825 346 L CB -0.565 41.256 42.059 -0.396 0.000 0.937 346 L HN 0.654 nan 8.230 nan 0.000 0.450 347 T N -3.910 110.688 114.554 0.073 0.000 3.129 347 T HA 0.040 4.391 4.350 0.002 0.000 0.251 347 T C 0.461 175.135 174.700 -0.042 0.000 1.117 347 T CA -0.320 61.782 62.100 0.003 0.000 1.034 347 T CB -0.362 68.428 68.868 -0.129 0.000 0.968 347 T HN -0.102 nan 8.240 nan 0.000 0.526 348 F N 3.473 123.405 119.950 -0.030 0.000 2.504 348 F HA 0.287 4.815 4.527 0.002 0.000 0.369 348 F C -0.810 175.034 175.800 0.075 0.000 1.082 348 F CA -2.185 55.818 58.000 0.006 0.000 1.216 348 F CB 1.114 40.127 39.000 0.022 0.000 1.108 348 F HN -0.004 nan 8.300 nan 0.000 0.554 349 P HA -0.141 nan 4.420 nan 0.000 0.218 349 P C 0.680 178.069 177.300 0.148 0.000 1.148 349 P CA 1.258 64.426 63.100 0.114 0.000 0.822 349 P CB 0.268 32.018 31.700 0.083 0.000 0.784 350 S N -0.824 115.003 115.700 0.212 0.000 2.568 350 S HA 0.159 4.630 4.470 0.002 0.000 0.232 350 S C 0.567 175.278 174.600 0.185 0.000 0.975 350 S CA -0.526 57.795 58.200 0.203 0.000 0.949 350 S CB -0.583 62.803 63.200 0.310 0.000 0.829 350 S HN 0.006 nan 8.310 nan 0.000 0.479 351 L N 2.586 123.931 121.223 0.203 0.000 2.513 351 L HA 0.095 4.436 4.340 0.002 0.000 0.272 351 L C 0.881 177.805 176.870 0.091 0.000 1.187 351 L CA 1.104 56.044 54.840 0.166 0.000 0.895 351 L CB 0.471 42.677 42.059 0.246 0.000 1.147 351 L HN 0.154 nan 8.230 nan 0.000 0.483 352 Q N 3.864 123.623 119.800 -0.069 0.000 2.471 352 Q HA 0.270 4.612 4.340 0.002 0.000 0.241 352 Q C 0.117 176.101 176.000 -0.027 0.000 0.886 352 Q CA 0.104 55.837 55.803 -0.116 0.000 0.953 352 Q CB 0.820 29.365 28.738 -0.323 0.000 1.108 352 Q HN 0.634 nan 8.270 nan 0.000 0.575 353 R N 0.579 121.031 120.500 -0.079 0.000 2.604 353 R HA 0.565 4.907 4.340 0.002 0.000 0.281 353 R C -2.175 174.169 176.300 0.074 0.000 1.020 353 R CA -0.436 55.697 56.100 0.055 0.000 0.899 353 R CB 1.613 32.000 30.300 0.145 0.000 1.205 353 R HN 0.093 nan 8.270 nan 0.000 0.450 354 L N 4.086 125.339 121.223 0.051 0.000 2.408 354 L HA 0.640 4.981 4.340 0.002 0.000 0.268 354 L C -1.587 175.301 176.870 0.029 0.000 0.986 354 L CA -0.823 54.029 54.840 0.021 0.000 0.820 354 L CB 2.305 44.330 42.059 -0.057 0.000 1.303 354 L HN 0.410 nan 8.230 nan 0.000 0.411 355 V N 4.216 124.145 119.914 0.025 0.000 2.417 355 V HA 0.350 4.472 4.120 0.002 0.000 0.291 355 V C -1.154 174.962 176.094 0.037 0.000 1.024 355 V CA -0.494 61.815 62.300 0.014 0.000 0.861 355 V CB 1.519 33.328 31.823 -0.022 0.000 0.985 355 V HN 0.642 nan 8.190 nan 0.000 0.436 356 Y N 4.614 124.869 120.300 -0.076 0.000 2.335 356 Y HA 0.705 5.256 4.550 0.002 0.000 0.338 356 Y C 0.205 176.054 175.900 -0.086 0.000 0.977 356 Y CA -0.314 57.752 58.100 -0.057 0.000 1.114 356 Y CB 1.727 40.184 38.460 -0.004 0.000 1.182 356 Y HN 0.722 nan 8.280 nan 0.000 0.463 357 S N 3.399 118.683 115.700 -0.693 0.000 2.564 357 S HA 0.863 5.334 4.470 0.002 0.000 0.274 357 S C -0.687 173.447 174.600 -0.776 0.000 1.124 357 S CA -0.327 57.476 58.200 -0.662 0.000 0.869 357 S CB 1.809 64.735 63.200 -0.457 0.000 1.105 357 S HN 0.950 nan 8.310 nan 0.000 0.472 358 T N -2.411 111.713 114.554 -0.717 0.000 2.865 358 T HA 0.552 4.904 4.350 0.002 0.000 0.294 358 T C 0.434 174.760 174.700 -0.622 0.000 1.119 358 T CA -0.434 61.363 62.100 -0.506 0.000 1.007 358 T CB 0.853 69.573 68.868 -0.247 0.000 1.225 358 T HN 1.545 nan 8.240 nan 0.000 0.515 359 C N 0.539 119.702 119.300 -0.229 0.000 2.470 359 C HA 0.700 5.162 4.460 0.002 0.000 0.311 359 C C 0.809 175.810 174.990 0.019 0.000 1.387 359 C CA -0.761 58.258 59.018 0.002 0.000 1.783 359 C CB -2.109 25.733 27.740 0.170 0.000 2.416 359 C HN 0.804 nan 8.230 nan 0.000 0.558 360 S N 0.013 115.690 115.700 -0.039 0.000 2.565 360 S HA 0.677 5.148 4.470 0.002 0.000 0.290 360 S C 0.569 175.169 174.600 0.001 0.000 1.150 360 S CA -0.653 57.538 58.200 -0.015 0.000 1.058 360 S CB 0.764 63.938 63.200 -0.043 0.000 1.032 360 S HN 0.576 nan 8.310 nan 0.000 0.510 361 L N 2.191 123.424 121.223 0.016 0.000 2.567 361 L HA 0.257 4.599 4.340 0.002 0.000 0.225 361 L C 0.194 177.058 176.870 -0.010 0.000 1.119 361 L CA -0.156 54.700 54.840 0.028 0.000 0.871 361 L CB 0.020 42.110 42.059 0.053 0.000 1.036 361 L HN 0.517 nan 8.230 nan 0.000 0.459 362 C N 0.702 119.977 119.300 -0.041 0.000 2.394 362 C HA 0.042 4.504 4.460 0.002 0.000 0.362 362 C C 1.951 176.879 174.990 -0.104 0.000 1.268 362 C CA -0.500 58.486 59.018 -0.053 0.000 1.828 362 C CB 0.615 28.327 27.740 -0.046 0.000 2.442 362 C HN 0.512 nan 8.230 nan 0.000 0.549 363 Q N 1.779 121.530 119.800 -0.081 0.000 2.173 363 Q HA -0.257 4.084 4.340 0.002 0.000 0.208 363 Q C 2.093 178.033 176.000 -0.100 0.000 0.989 363 Q CA 2.083 57.825 55.803 -0.102 0.000 0.872 363 Q CB -0.019 28.699 28.738 -0.033 0.000 0.909 363 Q HN 0.904 nan 8.270 nan 0.000 0.420 364 E N -0.071 120.095 120.200 -0.057 0.000 2.153 364 E HA -0.204 4.148 4.350 0.002 0.000 0.194 364 E C 1.049 177.621 176.600 -0.046 0.000 0.988 364 E CA 1.265 57.647 56.400 -0.031 0.000 0.811 364 E CB 0.138 29.840 29.700 0.003 0.000 0.746 364 E HN 0.472 nan 8.360 nan 0.000 0.466 365 E N -0.705 119.453 120.200 -0.070 0.000 2.472 365 E HA 0.027 4.378 4.350 0.002 0.000 0.196 365 E C 0.672 177.232 176.600 -0.065 0.000 1.033 365 E CA -0.186 56.194 56.400 -0.034 0.000 0.886 365 E CB 0.388 30.075 29.700 -0.022 0.000 0.944 365 E HN 0.173 nan 8.360 nan 0.000 0.492 366 N N 0.338 118.865 118.700 -0.288 0.000 2.833 366 N HA 0.017 4.758 4.740 0.002 0.000 0.168 366 N C 1.299 176.445 175.510 -0.605 0.000 1.383 366 N CA 0.135 52.694 53.050 -0.818 0.000 1.103 366 N CB -0.387 37.233 38.487 -1.444 0.000 1.235 366 N HN -0.140 nan 8.380 nan 0.000 0.437 367 E N 1.283 121.182 120.200 -0.503 0.000 2.118 367 E HA -0.115 4.236 4.350 0.002 0.000 0.195 367 E C 0.882 177.537 176.600 0.093 0.000 0.992 367 E CA 1.267 57.714 56.400 0.077 0.000 0.804 367 E CB -0.167 29.643 29.700 0.184 0.000 0.741 367 E HN 0.330 nan 8.360 nan 0.000 0.458 368 D N -0.484 119.894 120.400 -0.038 0.000 2.144 368 D HA -0.096 4.546 4.640 0.002 0.000 0.200 368 D C 1.913 178.137 176.300 -0.127 0.000 0.978 368 D CA 0.640 54.600 54.000 -0.066 0.000 0.833 368 D CB -0.197 40.575 40.800 -0.047 0.000 0.961 368 D HN 0.033 nan 8.370 nan 0.000 0.470 369 V N 0.448 120.276 119.914 -0.143 0.000 2.307 369 V HA -0.190 3.931 4.120 0.002 0.000 0.245 369 V C 2.572 178.502 176.094 -0.273 0.000 1.045 369 V CA 1.021 63.196 62.300 -0.209 0.000 1.024 369 V CB -0.344 31.329 31.823 -0.250 0.000 0.651 369 V HN 0.066 nan 8.190 nan 0.000 0.449 370 V N -0.015 119.764 119.914 -0.225 0.000 2.307 370 V HA -0.254 3.868 4.120 0.002 0.000 0.245 370 V C 2.558 178.497 176.094 -0.259 0.000 1.045 370 V CA 2.329 64.529 62.300 -0.167 0.000 1.024 370 V CB -0.807 31.092 31.823 0.127 0.000 0.651 370 V HN 0.495 nan 8.190 nan 0.000 0.449 371 R N 0.202 120.431 120.500 -0.452 0.000 2.094 371 R HA -0.229 4.112 4.340 0.002 0.000 0.239 371 R C 2.053 178.106 176.300 -0.410 0.000 1.137 371 R CA 2.407 58.023 56.100 -0.806 0.000 0.943 371 R CB -0.454 29.334 30.300 -0.855 0.000 0.850 371 R HN 0.496 nan 8.270 nan 0.000 0.433 372 D N 0.006 120.242 120.400 -0.274 0.000 2.144 372 D HA -0.102 4.539 4.640 0.002 0.000 0.200 372 D C 1.704 177.913 176.300 -0.153 0.000 0.978 372 D CA 1.462 55.354 54.000 -0.180 0.000 0.833 372 D CB -0.247 40.470 40.800 -0.138 0.000 0.961 372 D HN 0.411 nan 8.370 nan 0.000 0.470 373 A N 0.463 123.179 122.820 -0.172 0.000 1.930 373 A HA -0.072 4.249 4.320 0.002 0.000 0.217 373 A C 2.318 179.843 177.584 -0.099 0.000 1.175 373 A CA 0.728 52.680 52.037 -0.141 0.000 0.627 373 A CB -0.654 18.234 19.000 -0.187 0.000 0.815 373 A HN 0.203 nan 8.150 nan 0.000 0.443 374 L N -0.969 120.187 121.223 -0.111 0.000 2.217 374 L HA -0.171 4.170 4.340 0.002 0.000 0.211 374 L C 2.493 179.346 176.870 -0.029 0.000 1.107 374 L CA 1.014 55.830 54.840 -0.040 0.000 0.783 374 L CB -0.374 41.657 42.059 -0.048 0.000 0.919 374 L HN 0.470 nan 8.230 nan 0.000 0.442 375 Q N -0.796 118.957 119.800 -0.078 0.000 2.482 375 Q HA -0.124 4.217 4.340 0.002 0.000 0.209 375 Q C 1.967 177.949 176.000 -0.030 0.000 0.961 375 Q CA 0.321 56.090 55.803 -0.057 0.000 0.945 375 Q CB 0.209 28.895 28.738 -0.086 0.000 1.012 375 Q HN 0.438 nan 8.270 nan 0.000 0.515 376 Q N 0.612 120.400 119.800 -0.020 0.000 1.990 376 Q HA -0.055 4.286 4.340 0.002 0.000 0.200 376 Q C 0.193 176.205 176.000 0.020 0.000 0.980 376 Q CA 1.293 57.094 55.803 -0.004 0.000 0.832 376 Q CB -0.024 28.713 28.738 -0.002 0.000 0.897 376 Q HN 0.319 nan 8.270 nan 0.000 0.427 377 N N 1.012 119.744 118.700 0.054 0.000 2.851 377 N HA 0.254 4.995 4.740 0.002 0.000 0.248 377 N C -2.734 172.808 175.510 0.053 0.000 1.221 377 N CA -1.137 51.946 53.050 0.056 0.000 0.847 377 N CB 1.490 40.029 38.487 0.086 0.000 1.150 377 N HN -0.049 nan 8.380 nan 0.000 0.507 378 P HA 0.064 nan 4.420 nan 0.000 0.262 378 P C 1.053 178.359 177.300 0.010 0.000 1.182 378 P CA 0.841 63.953 63.100 0.021 0.000 0.761 378 P CB 0.703 32.407 31.700 0.007 0.000 0.795 379 G N 2.620 111.429 108.800 0.015 0.000 2.217 379 G HA2 -0.322 3.640 3.960 0.002 0.000 0.246 379 G HA3 -0.322 3.640 3.960 0.002 0.000 0.246 379 G C 1.129 175.989 174.900 -0.068 0.000 0.990 379 G CA 0.409 45.501 45.100 -0.013 0.000 0.627 379 G HN 0.675 nan 8.290 nan 0.000 0.522 380 A N -0.829 121.935 122.820 -0.094 0.000 1.930 380 A HA 0.644 4.965 4.320 0.002 0.000 0.215 380 A C 0.741 177.967 177.584 -0.598 0.000 1.176 380 A CA 1.381 53.219 52.037 -0.331 0.000 0.632 380 A CB -0.035 18.789 19.000 -0.293 0.000 0.819 380 A HN 0.753 nan 8.150 nan 0.000 0.445 381 F N -1.364 118.590 119.950 0.006 0.000 2.588 381 F HA 0.618 5.146 4.527 0.002 0.000 0.314 381 F C 0.263 176.081 175.800 0.030 0.000 1.069 381 F CA -0.946 57.063 58.000 0.014 0.000 0.931 381 F CB 1.790 40.798 39.000 0.014 0.000 1.260 381 F HN 0.244 nan 8.300 nan 0.000 0.465 382 R N 1.020 121.664 120.500 0.241 0.000 2.808 382 R HA 0.775 5.116 4.340 0.002 0.000 0.272 382 R C -2.032 174.379 176.300 0.185 0.000 0.995 382 R CA -1.019 55.189 56.100 0.180 0.000 0.917 382 R CB 1.533 31.906 30.300 0.123 0.000 1.217 382 R HN 0.630 nan 8.270 nan 0.000 0.471 383 L N 1.914 123.263 121.223 0.210 0.000 2.367 383 L HA 0.435 4.776 4.340 0.002 0.000 0.275 383 L C 0.325 177.277 176.870 0.135 0.000 1.129 383 L CA -0.522 54.444 54.840 0.210 0.000 0.839 383 L CB 1.361 43.602 42.059 0.304 0.000 1.133 383 L HN 0.837 nan 8.230 nan 0.000 0.453 384 A N 6.285 129.131 122.820 0.043 0.000 2.316 384 A HA 0.594 4.916 4.320 0.002 0.000 0.284 384 A C -2.249 175.221 177.584 -0.190 0.000 1.115 384 A CA -1.447 50.546 52.037 -0.073 0.000 0.812 384 A CB 0.183 19.168 19.000 -0.026 0.000 1.064 384 A HN 0.480 nan 8.150 nan 0.000 0.489 385 P HA 0.289 nan 4.420 nan 0.000 0.268 385 P C -0.248 176.981 177.300 -0.119 0.000 1.541 385 P CA 0.287 63.162 63.100 -0.374 0.000 1.093 385 P CB 0.324 31.763 31.700 -0.436 0.000 1.551 386 A N 4.715 127.501 122.820 -0.056 0.000 2.440 386 A HA 0.215 4.536 4.320 0.002 0.000 0.251 386 A C 0.630 178.206 177.584 -0.014 0.000 1.089 386 A CA -0.474 51.534 52.037 -0.050 0.000 0.779 386 A CB -0.329 18.621 19.000 -0.082 0.000 1.022 386 A HN 0.536 nan 8.150 nan 0.000 0.492 387 L N 3.294 124.510 121.223 -0.012 0.000 3.963 387 L HA -0.153 4.188 4.340 0.002 0.000 0.522 387 L C -1.488 175.447 176.870 0.108 0.000 1.097 387 L CA 0.617 55.480 54.840 0.040 0.000 0.727 387 L CB -0.836 41.233 42.059 0.016 0.000 1.193 387 L HN 0.634 nan 8.230 nan 0.000 0.757 388 P HA -0.196 nan 4.420 nan 0.000 0.217 388 P C 1.380 178.754 177.300 0.123 0.000 1.148 388 P CA 2.057 65.216 63.100 0.098 0.000 0.828 388 P CB 0.042 31.779 31.700 0.062 0.000 0.783 389 A N -2.224 120.673 122.820 0.128 0.000 2.209 389 A HA -0.109 4.212 4.320 0.002 0.000 0.212 389 A C 0.801 178.487 177.584 0.170 0.000 1.158 389 A CA -0.005 52.105 52.037 0.120 0.000 0.742 389 A CB -1.098 17.960 19.000 0.098 0.000 0.790 389 A HN 0.277 nan 8.150 nan 0.000 0.472 390 W N 2.011 123.326 121.300 0.025 0.000 2.342 390 W HA 0.328 4.989 4.660 0.001 0.000 0.310 390 W C -2.338 174.216 176.519 0.058 0.000 1.128 390 W CA -2.120 55.247 57.345 0.036 0.000 1.322 390 W CB 1.401 30.877 29.460 0.026 0.000 1.251 390 W HN 0.162 nan 8.180 nan 0.000 0.439 391 P HA -0.071 nan 4.420 nan 0.000 0.240 391 P C -0.128 177.248 177.300 0.126 0.000 1.190 391 P CA 0.918 64.041 63.100 0.038 0.000 0.781 391 P CB 0.128 31.794 31.700 -0.056 0.000 0.931 392 H N 1.184 120.278 119.070 0.041 0.000 2.705 392 H HA 0.263 4.820 4.556 0.002 0.000 0.291 392 H C 0.146 175.656 175.328 0.304 0.000 1.085 392 H CA -0.785 55.351 56.048 0.146 0.000 1.357 392 H CB 0.528 30.363 29.762 0.121 0.000 1.419 392 H HN -0.197 nan 8.280 nan 0.000 0.462 393 R N 2.715 123.479 120.500 0.439 0.000 2.782 393 R HA 0.305 4.646 4.340 0.002 0.000 0.258 393 R C 0.260 176.704 176.300 0.240 0.000 1.055 393 R CA -0.792 55.471 56.100 0.272 0.000 1.065 393 R CB 0.587 30.995 30.300 0.180 0.000 1.172 393 R HN 0.756 nan 8.270 nan 0.000 0.510 394 G N 0.723 109.627 108.800 0.174 0.000 2.484 394 G HA2 0.159 4.120 3.960 0.002 0.000 0.235 394 G HA3 0.159 4.120 3.960 0.002 0.000 0.235 394 G C 0.170 175.154 174.900 0.139 0.000 1.282 394 G CA -0.456 44.782 45.100 0.229 0.000 0.857 394 G HN 0.343 nan 8.290 nan 0.000 0.571 395 L N 0.749 122.053 121.223 0.135 0.000 2.514 395 L HA 0.017 4.358 4.340 0.002 0.000 0.280 395 L C 1.132 177.995 176.870 -0.011 0.000 1.223 395 L CA 0.016 54.898 54.840 0.070 0.000 0.864 395 L CB 0.700 42.799 42.059 0.067 0.000 1.118 395 L HN 0.394 nan 8.230 nan 0.000 0.494 396 S N 0.287 115.975 115.700 -0.021 0.000 4.069 396 S HA 0.030 4.502 4.470 0.002 0.000 0.192 396 S C 1.149 175.718 174.600 -0.051 0.000 1.441 396 S CA 0.026 58.183 58.200 -0.073 0.000 0.994 396 S CB -0.414 62.761 63.200 -0.043 0.000 1.456 396 S HN 0.850 nan 8.310 nan 0.000 0.458 397 T N -1.129 113.394 114.554 -0.052 0.000 3.022 397 T HA 0.361 4.712 4.350 0.002 0.000 0.250 397 T C 0.176 174.990 174.700 0.189 0.000 1.060 397 T CA -0.251 61.894 62.100 0.075 0.000 1.013 397 T CB -0.341 68.614 68.868 0.145 0.000 0.982 397 T HN 0.480 nan 8.240 nan 0.000 0.508 398 F N -1.319 118.635 119.950 0.007 0.000 2.713 398 F HA 0.747 5.275 4.527 0.002 0.000 0.311 398 F C -3.494 172.299 175.800 -0.012 0.000 1.141 398 F CA -2.903 55.098 58.000 0.001 0.000 0.939 398 F CB 0.163 39.165 39.000 0.004 0.000 1.325 398 F HN -0.348 nan 8.300 nan 0.000 0.453 399 P HA 0.340 nan 4.420 nan 0.000 0.266 399 P C 0.613 177.870 177.300 -0.073 0.000 1.215 399 P CA 1.473 64.578 63.100 0.009 0.000 0.763 399 P CB 0.770 32.523 31.700 0.089 0.000 0.806 400 G N 3.113 111.733 108.800 -0.299 0.000 2.194 400 G HA2 -0.298 3.663 3.960 0.002 0.000 0.236 400 G HA3 -0.298 3.663 3.960 0.002 0.000 0.236 400 G C 1.167 175.719 174.900 -0.580 0.000 0.987 400 G CA 0.304 45.120 45.100 -0.473 0.000 0.635 400 G HN 0.640 nan 8.290 nan 0.000 0.520 401 A N 0.505 122.837 122.820 -0.812 0.000 1.978 401 A HA 0.151 4.472 4.320 0.002 0.000 0.220 401 A C 1.896 179.291 177.584 -0.315 0.000 1.170 401 A CA 2.268 53.810 52.037 -0.824 0.000 0.636 401 A CB -0.356 17.981 19.000 -1.105 0.000 0.810 401 A HN 0.590 nan 8.150 nan 0.000 0.448 402 E N -0.491 119.535 120.200 -0.289 0.000 2.409 402 E HA -0.136 4.215 4.350 0.002 0.000 0.198 402 E C 1.325 177.925 176.600 0.000 0.000 1.024 402 E CA 0.976 57.312 56.400 -0.108 0.000 0.861 402 E CB -0.526 29.118 29.700 -0.093 0.000 0.788 402 E HN 0.866 nan 8.360 nan 0.000 0.521 403 H N -1.131 117.915 119.070 -0.039 0.000 2.521 403 H HA 0.044 4.602 4.556 0.003 0.000 0.286 403 H C 0.398 175.700 175.328 -0.042 0.000 1.034 403 H CA -0.205 55.831 56.048 -0.020 0.000 1.278 403 H CB 0.127 29.885 29.762 -0.007 0.000 1.386 403 H HN 0.135 nan 8.280 nan 0.000 0.567 404 C N 1.294 120.623 119.300 0.048 0.000 2.580 404 C HA 0.272 4.733 4.460 0.002 0.000 0.371 404 C C 0.640 175.571 174.990 -0.097 0.000 1.308 404 C CA -0.715 58.238 59.018 -0.109 0.000 2.428 404 C CB 0.411 28.052 27.740 -0.164 0.000 2.529 404 C HN 0.299 nan 8.230 nan 0.000 0.657 405 L N 1.232 122.303 121.223 -0.254 0.000 2.334 405 L HA 0.659 5.000 4.340 0.002 0.000 0.273 405 L C 0.287 177.100 176.870 -0.096 0.000 1.013 405 L CA -0.426 54.330 54.840 -0.140 0.000 0.816 405 L CB 0.845 42.672 42.059 -0.387 0.000 1.278 405 L HN 0.694 nan 8.230 nan 0.000 0.431 406 R N 0.864 121.390 120.500 0.042 0.000 2.939 406 R HA 0.940 5.281 4.340 0.002 0.000 0.254 406 R C -1.256 174.977 176.300 -0.111 0.000 1.123 406 R CA -0.855 55.180 56.100 -0.108 0.000 1.020 406 R CB 2.327 32.420 30.300 -0.345 0.000 1.206 406 R HN 0.763 nan 8.270 nan 0.000 0.491 407 A N 0.218 122.962 122.820 -0.127 0.000 2.604 407 A HA 0.652 4.974 4.320 0.002 0.000 0.295 407 A C -1.415 176.293 177.584 0.206 0.000 1.067 407 A CA -0.555 51.616 52.037 0.224 0.000 0.683 407 A CB 1.807 21.071 19.000 0.440 0.000 1.281 407 A HN 0.732 nan 8.150 nan 0.000 0.407 408 S N 0.147 116.004 115.700 0.262 0.000 2.587 408 S HA 0.724 5.195 4.470 0.002 0.000 0.269 408 S C -2.830 171.857 174.600 0.145 0.000 1.154 408 S CA -0.874 57.450 58.200 0.207 0.000 0.824 408 S CB 1.339 64.686 63.200 0.244 0.000 1.118 408 S HN 0.213 nan 8.310 nan 0.000 0.462 409 P HA -0.069 nan 4.420 nan 0.000 0.216 409 P C 0.845 178.187 177.300 0.071 0.000 1.153 409 P CA 1.553 64.707 63.100 0.090 0.000 0.858 409 P CB -0.005 31.744 31.700 0.082 0.000 0.789 410 E N -1.449 118.790 120.200 0.065 0.000 2.216 410 E HA -0.084 4.267 4.350 0.002 0.000 0.192 410 E C 1.849 178.456 176.600 0.011 0.000 0.988 410 E CA 1.678 58.099 56.400 0.035 0.000 0.834 410 E CB -0.878 28.840 29.700 0.029 0.000 0.772 410 E HN 0.405 nan 8.360 nan 0.000 0.479 411 T N -3.413 111.158 114.554 0.029 0.000 3.034 411 T HA 0.024 4.375 4.350 0.002 0.000 0.248 411 T C 1.677 176.331 174.700 -0.077 0.000 1.040 411 T CA 0.910 62.995 62.100 -0.025 0.000 1.107 411 T CB 0.082 68.940 68.868 -0.017 0.000 0.932 411 T HN 0.165 nan 8.240 nan 0.000 0.474 412 T N -0.521 114.008 114.554 -0.043 0.000 3.262 412 T HA 0.430 4.781 4.350 0.002 0.000 0.300 412 T C 0.628 175.281 174.700 -0.079 0.000 0.959 412 T CA -0.458 61.530 62.100 -0.188 0.000 0.936 412 T CB -0.590 68.122 68.868 -0.260 0.000 1.169 412 T HN 0.291 nan 8.240 nan 0.000 0.532 413 L N 1.912 123.144 121.223 0.014 0.000 3.678 413 L HA -0.203 4.138 4.340 0.002 0.000 0.425 413 L C 0.338 177.251 176.870 0.072 0.000 1.240 413 L CA 0.646 55.544 54.840 0.095 0.000 0.876 413 L CB -2.413 39.757 42.059 0.185 0.000 1.766 413 L HN 0.805 nan 8.230 nan 0.000 0.917 414 S N -3.048 112.677 115.700 0.041 0.000 2.685 414 S HA 0.614 5.085 4.470 0.002 0.000 0.282 414 S C -0.077 174.558 174.600 0.059 0.000 1.159 414 S CA -0.116 58.079 58.200 -0.008 0.000 0.833 414 S CB 2.127 65.301 63.200 -0.042 0.000 1.151 414 S HN 0.222 nan 8.310 nan 0.000 0.485 415 S N -0.008 115.718 115.700 0.043 0.000 2.550 415 S HA 0.360 4.831 4.470 0.002 0.000 0.285 415 S C 0.943 175.642 174.600 0.165 0.000 1.326 415 S CA 0.195 58.455 58.200 0.101 0.000 1.037 415 S CB -0.829 62.436 63.200 0.107 0.000 0.838 415 S HN 1.446 nan 8.310 nan 0.000 0.519 416 G N 2.181 111.083 108.800 0.171 0.000 2.353 416 G HA2 0.401 4.362 3.960 0.002 0.000 0.239 416 G HA3 0.401 4.362 3.960 0.002 0.000 0.239 416 G C -0.888 174.193 174.900 0.302 0.000 1.295 416 G CA -0.015 45.202 45.100 0.195 0.000 0.884 416 G HN 0.619 nan 8.290 nan 0.000 0.537 417 F N 0.910 120.899 119.950 0.065 0.000 2.744 417 F HA 0.624 5.152 4.527 0.002 0.000 0.311 417 F C -1.536 174.332 175.800 0.114 0.000 1.144 417 F CA -1.411 56.623 58.000 0.058 0.000 0.938 417 F CB 1.928 40.935 39.000 0.012 0.000 1.292 417 F HN 0.543 nan 8.300 nan 0.000 0.444 418 F N 4.193 123.891 119.950 -0.420 0.000 2.596 418 F HA 0.748 5.277 4.527 0.003 0.000 0.311 418 F C -2.251 173.349 175.800 -0.334 0.000 1.116 418 F CA -0.875 56.981 58.000 -0.239 0.000 0.957 418 F CB 1.532 40.433 39.000 -0.164 0.000 1.250 418 F HN 0.417 nan 8.300 nan 0.000 0.444 419 V N 5.141 124.512 119.914 -0.905 0.000 2.808 419 V HA 0.927 5.048 4.120 0.002 0.000 0.308 419 V C -1.593 174.039 176.094 -0.770 0.000 1.099 419 V CA -0.106 61.788 62.300 -0.676 0.000 0.920 419 V CB 1.674 33.323 31.823 -0.291 0.000 1.014 419 V HN 1.276 nan 8.190 nan 0.000 0.425 420 A N 5.623 128.189 122.820 -0.423 0.000 2.343 420 A HA 0.847 5.168 4.320 0.002 0.000 0.316 420 A C -1.098 176.455 177.584 -0.051 0.000 1.104 420 A CA -0.551 51.375 52.037 -0.184 0.000 0.768 420 A CB 1.881 20.900 19.000 0.033 0.000 1.213 420 A HN 1.076 nan 8.150 nan 0.000 0.456 421 V N 3.972 123.868 119.914 -0.031 0.000 2.350 421 V HA 0.369 4.490 4.120 0.002 0.000 0.276 421 V C -0.283 175.836 176.094 0.043 0.000 1.028 421 V CA -0.001 62.298 62.300 -0.000 0.000 0.860 421 V CB 0.675 32.487 31.823 -0.018 0.000 0.990 421 V HN 0.713 nan 8.190 nan 0.000 0.453 422 I N 4.770 125.370 120.570 0.050 0.000 2.378 422 I HA 0.509 4.681 4.170 0.002 0.000 0.291 422 I C 0.023 176.212 176.117 0.120 0.000 0.992 422 I CA -0.264 61.080 61.300 0.074 0.000 1.154 422 I CB 1.759 39.756 38.000 -0.004 0.000 1.315 422 I HN 0.605 nan 8.210 nan 0.000 0.448 423 E N 4.978 125.291 120.200 0.190 0.000 2.312 423 E HA 0.426 4.777 4.350 0.002 0.000 0.267 423 E C -0.781 175.996 176.600 0.295 0.000 0.894 423 E CA -1.121 55.401 56.400 0.203 0.000 0.773 423 E CB 2.571 32.332 29.700 0.101 0.000 1.241 423 E HN 0.409 nan 8.360 nan 0.000 0.432 424 R N 1.737 122.360 120.500 0.206 0.000 2.537 424 R HA 0.150 4.491 4.340 0.002 0.000 0.280 424 R C -0.308 175.922 176.300 -0.116 0.000 1.058 424 R CA -0.159 55.885 56.100 -0.094 0.000 1.057 424 R CB 0.451 30.678 30.300 -0.122 0.000 0.973 424 R HN 0.264 nan 8.270 nan 0.000 0.438 425 V N 0.000 119.792 119.914 -0.203 0.000 2.409 425 V HA 0.000 4.121 4.120 0.002 0.000 0.244 425 V CA 0.000 62.228 62.300 -0.120 0.000 1.235 425 V CB 0.000 31.762 31.823 -0.102 0.000 1.184 425 V HN 0.000 nan 8.190 nan 0.000 0.556