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 3eij_1_B DATA FIRST_RESID 155 DATA SEQUENCE EFLPLDERAF EKTLTPIIQE YFEHGDTNEV AEMLRDLNLG EMKSGVPVLA DATA SEQUENCE VSLALEGKAS HREMTSKLLS DLCGTVMSTT DVEKSFDKLL KDLPELALDT DATA SEQUENCE PRAPQLVGQF IARAVGDGIL CNTYIDSYKX XXDCVQARAA LDKATVLLSM DATA SEQUENCE SKXXXXXXXX XXXXXXXXXV NHLVKEIDML LKEYLLSGDI SEAEHCLKEL DATA SEQUENCE EVPHFHHELV YEAIIMVLES TGESTFKMIL DLLKSLWKSS TITVDQMKRG DATA SEQUENCE YERIYNEIPD INLDVPHSYS VLERFVEECF QAGIISKQLR DLCPSR 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 155 E HA 0.000 nan 4.350 nan 0.000 0.291 155 E C 0.000 176.286 176.600 -0.523 0.000 1.382 155 E CA 0.000 56.220 56.400 -0.300 0.000 0.976 155 E CB 0.000 29.610 29.700 -0.151 0.000 0.812 156 F N 1.292 121.217 119.950 -0.042 0.000 2.561 156 F HA 0.461 4.988 4.527 0.000 0.000 0.321 156 F C -0.034 175.750 175.800 -0.026 0.000 1.065 156 F CA -1.352 56.622 58.000 -0.043 0.000 0.934 156 F CB 1.172 40.130 39.000 -0.070 0.000 1.215 156 F HN 0.313 nan 8.300 nan 0.000 0.471 157 L N 3.547 124.877 121.223 0.179 0.000 2.467 157 L HA 0.105 4.445 4.340 0.000 0.000 0.270 157 L C -1.215 175.711 176.870 0.094 0.000 1.205 157 L CA -1.539 53.361 54.840 0.099 0.000 0.828 157 L CB -0.039 42.065 42.059 0.076 0.000 1.101 157 L HN 0.383 nan 8.230 nan 0.000 0.479 158 P HA -0.185 nan 4.420 nan 0.000 0.216 158 P C 1.790 179.119 177.300 0.048 0.000 1.150 158 P CA 0.919 64.051 63.100 0.052 0.000 0.837 158 P CB 0.344 32.067 31.700 0.038 0.000 0.786 159 L N 0.174 121.424 121.223 0.045 0.000 2.131 159 L HA -0.145 4.195 4.340 0.000 0.000 0.210 159 L C 1.599 178.492 176.870 0.040 0.000 1.092 159 L CA 2.081 56.944 54.840 0.038 0.000 0.759 159 L CB -1.095 40.984 42.059 0.033 0.000 0.903 159 L HN -0.184 nan 8.230 nan 0.000 0.435 160 D N -1.213 119.216 120.400 0.048 0.000 2.201 160 D HA -0.126 4.514 4.640 0.000 0.000 0.209 160 D C 2.024 178.332 176.300 0.012 0.000 0.961 160 D CA 0.911 54.929 54.000 0.031 0.000 0.861 160 D CB 0.082 40.906 40.800 0.040 0.000 0.997 160 D HN 0.440 nan 8.370 nan 0.000 0.486 161 E N 0.226 120.437 120.200 0.018 0.000 2.150 161 E HA -0.176 4.174 4.350 0.000 0.000 0.193 161 E C 1.941 178.591 176.600 0.084 0.000 0.985 161 E CA 0.641 57.048 56.400 0.012 0.000 0.814 161 E CB 0.281 30.001 29.700 0.033 0.000 0.752 161 E HN -0.121 nan 8.360 nan 0.000 0.466 162 R N 0.561 121.099 120.500 0.063 0.000 2.090 162 R HA 0.034 4.374 4.340 0.000 0.000 0.228 162 R C 1.932 178.261 176.300 0.049 0.000 1.110 162 R CA 1.512 57.644 56.100 0.054 0.000 0.973 162 R CB -0.780 29.542 30.300 0.036 0.000 0.869 162 R HN 0.170 nan 8.270 nan 0.000 0.440 163 A N -0.150 122.700 122.820 0.050 0.000 1.940 163 A HA -0.175 4.145 4.320 0.000 0.000 0.219 163 A C 2.139 179.750 177.584 0.045 0.000 1.176 163 A CA 1.552 53.611 52.037 0.036 0.000 0.631 163 A CB -0.873 18.148 19.000 0.035 0.000 0.814 163 A HN 0.469 nan 8.150 nan 0.000 0.446 164 F N 0.737 120.639 119.950 -0.080 0.000 2.084 164 F HA -0.130 4.397 4.527 0.000 0.000 0.296 164 F C 2.289 178.041 175.800 -0.081 0.000 1.111 164 F CA 2.188 60.127 58.000 -0.101 0.000 1.224 164 F CB -0.344 38.565 39.000 -0.152 0.000 0.991 164 F HN 0.342 nan 8.300 nan 0.000 0.471 165 E N 0.084 120.297 120.200 0.021 0.000 2.085 165 E HA -0.281 4.069 4.350 0.000 0.000 0.194 165 E C 2.215 178.742 176.600 -0.122 0.000 0.994 165 E CA 1.427 57.785 56.400 -0.070 0.000 0.801 165 E CB -0.263 29.457 29.700 0.033 0.000 0.743 165 E HN 0.383 nan 8.360 nan 0.000 0.453 166 K N 0.206 120.561 120.400 -0.075 0.000 2.063 166 K HA -0.136 4.184 4.320 0.000 0.000 0.208 166 K C 2.076 178.614 176.600 -0.104 0.000 1.048 166 K CA 1.741 57.987 56.287 -0.068 0.000 0.928 166 K CB 0.078 32.556 32.500 -0.037 0.000 0.713 166 K HN 0.055 nan 8.250 nan 0.000 0.442 167 T N 0.821 115.286 114.554 -0.148 0.000 2.809 167 T HA -0.049 4.301 4.350 0.000 0.000 0.260 167 T C 1.682 176.252 174.700 -0.217 0.000 1.039 167 T CA 0.842 62.844 62.100 -0.162 0.000 1.141 167 T CB -0.059 68.712 68.868 -0.162 0.000 0.869 167 T HN 0.048 nan 8.240 nan 0.000 0.437 168 L N 1.009 122.021 121.223 -0.352 0.000 2.240 168 L HA 0.058 4.398 4.340 0.000 0.000 0.211 168 L C 2.748 179.463 176.870 -0.259 0.000 1.106 168 L CA 1.113 55.727 54.840 -0.376 0.000 0.793 168 L CB -0.926 40.739 42.059 -0.656 0.000 0.927 168 L HN 0.237 nan 8.230 nan 0.000 0.446 169 T N 0.606 115.037 114.554 -0.205 0.000 2.652 169 T HA -0.116 4.234 4.350 0.000 0.000 0.267 169 T C -0.576 174.062 174.700 -0.104 0.000 1.039 169 T CA 1.835 63.859 62.100 -0.126 0.000 1.153 169 T CB -1.099 67.721 68.868 -0.080 0.000 0.863 169 T HN 0.276 nan 8.240 nan 0.000 0.428 170 P HA 0.094 nan 4.420 nan 0.000 0.223 170 P C 1.299 178.554 177.300 -0.075 0.000 1.151 170 P CA 0.721 63.781 63.100 -0.068 0.000 0.787 170 P CB -0.148 31.521 31.700 -0.053 0.000 0.788 171 I N -0.262 120.244 120.570 -0.107 0.000 2.193 171 I HA -0.168 4.002 4.170 0.000 0.000 0.240 171 I C 2.569 178.599 176.117 -0.144 0.000 1.084 171 I CA 1.362 62.603 61.300 -0.098 0.000 1.365 171 I CB -0.637 37.287 38.000 -0.126 0.000 1.064 171 I HN -0.216 nan 8.210 nan 0.000 0.410 172 I N -0.407 120.029 120.570 -0.225 0.000 2.353 172 I HA -0.257 3.913 4.170 0.000 0.000 0.248 172 I C 2.370 178.196 176.117 -0.485 0.000 1.119 172 I CA 1.122 62.194 61.300 -0.381 0.000 1.417 172 I CB -0.453 37.343 38.000 -0.341 0.000 1.078 172 I HN 0.286 nan 8.210 nan 0.000 0.421 173 Q N 0.416 120.087 119.800 -0.215 0.000 2.224 173 Q HA -0.213 4.127 4.340 0.000 0.000 0.203 173 Q C 1.886 177.823 176.000 -0.105 0.000 0.970 173 Q CA 1.322 57.079 55.803 -0.077 0.000 0.865 173 Q CB 0.048 28.779 28.738 -0.013 0.000 0.922 173 Q HN 0.573 nan 8.270 nan 0.000 0.445 174 E N -0.611 119.508 120.200 -0.134 0.000 2.140 174 E HA -0.131 4.219 4.350 0.000 0.000 0.191 174 E C 1.594 177.966 176.600 -0.380 0.000 0.973 174 E CA 0.258 56.595 56.400 -0.104 0.000 0.829 174 E CB -0.035 29.687 29.700 0.037 0.000 0.781 174 E HN 0.308 nan 8.360 nan 0.000 0.466 175 Y N 0.848 120.766 120.300 -0.637 0.000 2.114 175 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 175 Y C 1.599 177.072 175.900 -0.713 0.000 1.165 175 Y CA 1.739 59.219 58.100 -1.032 0.000 1.148 175 Y CB -0.672 37.415 38.460 -0.623 0.000 0.972 175 Y HN 0.016 nan 8.280 nan 0.000 0.504 176 F N 0.284 119.795 119.950 -0.731 0.000 2.236 176 F HA -0.231 4.296 4.527 -0.000 0.000 0.302 176 F C 2.342 177.856 175.800 -0.476 0.000 1.073 176 F CA 1.303 58.879 58.000 -0.707 0.000 1.336 176 F CB -0.190 38.375 39.000 -0.725 0.000 1.040 176 F HN 0.168 nan 8.300 nan 0.000 0.507 177 E N -0.662 119.399 120.200 -0.232 0.000 2.170 177 E HA -0.126 4.224 4.350 0.000 0.000 0.191 177 E C 1.854 178.401 176.600 -0.088 0.000 0.981 177 E CA 1.056 57.395 56.400 -0.101 0.000 0.830 177 E CB -0.170 29.510 29.700 -0.033 0.000 0.775 177 E HN 0.593 nan 8.360 nan 0.000 0.470 178 H N -3.743 115.272 119.070 -0.092 0.000 2.729 178 H HA 0.317 4.873 4.556 0.000 0.000 0.263 178 H C 1.454 176.739 175.328 -0.072 0.000 0.961 178 H CA 0.760 56.774 56.048 -0.056 0.000 1.217 178 H CB 0.671 30.422 29.762 -0.019 0.000 1.447 178 H HN 0.202 nan 8.280 nan 0.000 0.496 179 G N 1.615 110.271 108.800 -0.239 0.000 2.284 179 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 179 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 179 G C 0.114 175.179 174.900 0.275 0.000 0.997 179 G CA 0.466 45.479 45.100 -0.145 0.000 0.621 179 G HN 0.586 nan 8.290 nan 0.000 0.534 180 D N 1.054 121.771 120.400 0.529 0.000 2.346 180 D HA 0.375 5.015 4.640 0.000 0.000 0.267 180 D C 1.563 178.096 176.300 0.388 0.000 1.320 180 D CA 0.759 54.979 54.000 0.366 0.000 0.951 180 D CB 0.523 41.416 40.800 0.155 0.000 1.079 180 D HN 0.119 nan 8.370 nan 0.000 0.509 181 T N 3.124 117.837 114.554 0.265 0.000 2.867 181 T HA -0.133 4.217 4.350 0.000 0.000 0.268 181 T C 1.675 176.392 174.700 0.029 0.000 1.057 181 T CA 0.656 62.814 62.100 0.098 0.000 1.136 181 T CB -0.028 68.879 68.868 0.065 0.000 0.874 181 T HN 0.518 nan 8.240 nan 0.000 0.466 182 N N 0.729 119.457 118.700 0.047 0.000 2.142 182 N HA -0.119 4.621 4.740 0.000 0.000 0.186 182 N C 1.947 177.455 175.510 -0.002 0.000 1.023 182 N CA 1.038 54.095 53.050 0.012 0.000 0.852 182 N CB -0.031 38.464 38.487 0.012 0.000 0.998 182 N HN 0.492 nan 8.380 nan 0.000 0.424 183 E N 0.309 120.512 120.200 0.004 0.000 2.085 183 E HA -0.137 4.213 4.350 0.000 0.000 0.194 183 E C 1.973 178.567 176.600 -0.011 0.000 0.994 183 E CA 1.035 57.416 56.400 -0.031 0.000 0.801 183 E CB 0.213 29.840 29.700 -0.121 0.000 0.743 183 E HN 0.187 nan 8.360 nan 0.000 0.453 184 V N 1.124 121.051 119.914 0.021 0.000 2.358 184 V HA -0.246 3.874 4.120 0.000 0.000 0.246 184 V C 2.462 178.512 176.094 -0.073 0.000 1.047 184 V CA 1.707 63.982 62.300 -0.042 0.000 1.035 184 V CB -0.833 30.899 31.823 -0.152 0.000 0.658 184 V HN 0.393 nan 8.190 nan 0.000 0.452 185 A N -0.223 122.559 122.820 -0.064 0.000 1.908 185 A HA -0.257 4.063 4.320 0.000 0.000 0.218 185 A C 2.187 179.746 177.584 -0.041 0.000 1.181 185 A CA 1.994 53.999 52.037 -0.054 0.000 0.627 185 A CB -0.462 18.514 19.000 -0.041 0.000 0.818 185 A HN 0.629 nan 8.150 nan 0.000 0.445 186 E N -0.935 119.244 120.200 -0.035 0.000 2.208 186 E HA -0.050 4.300 4.350 0.000 0.000 0.193 186 E C 1.989 178.568 176.600 -0.034 0.000 0.988 186 E CA 0.914 57.295 56.400 -0.031 0.000 0.828 186 E CB -0.161 29.521 29.700 -0.029 0.000 0.763 186 E HN 0.656 nan 8.360 nan 0.000 0.478 187 M N 0.121 119.697 119.600 -0.041 0.000 2.288 187 M HA -0.036 4.444 4.480 0.000 0.000 0.266 187 M C 2.001 178.272 176.300 -0.049 0.000 1.072 187 M CA 0.958 56.231 55.300 -0.045 0.000 1.132 187 M CB 0.089 32.660 32.600 -0.049 0.000 1.386 187 M HN 0.128 nan 8.290 nan 0.000 0.432 188 L N -0.800 120.391 121.223 -0.054 0.000 2.313 188 L HA -0.081 4.259 4.340 0.000 0.000 0.214 188 L C 2.538 179.390 176.870 -0.030 0.000 1.119 188 L CA 0.642 55.452 54.840 -0.049 0.000 0.809 188 L CB -0.596 41.428 42.059 -0.058 0.000 0.933 188 L HN 0.320 nan 8.230 nan 0.000 0.449 189 R N 0.589 121.072 120.500 -0.028 0.000 2.075 189 R HA -0.150 4.190 4.340 0.000 0.000 0.232 189 R C 1.684 177.974 176.300 -0.017 0.000 1.126 189 R CA 1.666 57.755 56.100 -0.019 0.000 0.963 189 R CB 0.036 30.325 30.300 -0.019 0.000 0.858 189 R HN 0.245 nan 8.270 nan 0.000 0.435 190 D N 0.580 120.968 120.400 -0.021 0.000 2.178 190 D HA -0.131 4.509 4.640 0.000 0.000 0.202 190 D C 1.845 178.134 176.300 -0.018 0.000 0.974 190 D CA 0.883 54.872 54.000 -0.020 0.000 0.841 190 D CB -0.048 40.738 40.800 -0.023 0.000 0.953 190 D HN 0.275 nan 8.370 nan 0.000 0.478 191 L N 0.002 121.212 121.223 -0.022 0.000 2.201 191 L HA -0.098 4.242 4.340 0.000 0.000 0.212 191 L C 0.525 177.392 176.870 -0.004 0.000 1.105 191 L CA 0.284 55.114 54.840 -0.017 0.000 0.775 191 L CB -0.384 41.659 42.059 -0.027 0.000 0.913 191 L HN 0.060 nan 8.230 nan 0.000 0.440 192 N N 0.587 119.285 118.700 -0.003 0.000 2.738 192 N HA -0.207 4.533 4.740 0.000 0.000 0.249 192 N C -0.430 175.086 175.510 0.010 0.000 1.047 192 N CA 0.303 53.355 53.050 0.003 0.000 0.707 192 N CB -1.508 36.980 38.487 0.001 0.000 0.937 192 N HN 0.203 nan 8.380 nan 0.000 0.545 193 L N -0.187 121.047 121.223 0.018 0.000 2.540 193 L HA 0.180 4.520 4.340 0.000 0.000 0.276 193 L C 2.079 178.953 176.870 0.008 0.000 1.212 193 L CA 0.438 55.294 54.840 0.025 0.000 0.893 193 L CB 0.073 42.168 42.059 0.060 0.000 1.138 193 L HN 0.379 nan 8.230 nan 0.000 0.491 194 G N 2.292 111.092 108.800 -0.000 0.000 2.937 194 G HA2 -0.056 3.904 3.960 0.000 0.000 0.160 194 G HA3 -0.056 3.904 3.960 0.000 0.000 0.160 194 G C 0.801 175.709 174.900 0.014 0.000 1.863 194 G CA -0.080 45.028 45.100 0.013 0.000 0.941 194 G HN 0.774 nan 8.290 nan 0.000 0.419 195 E N 0.589 120.818 120.200 0.049 0.000 2.427 195 E HA -0.022 4.328 4.350 0.000 0.000 0.196 195 E C 2.277 178.899 176.600 0.037 0.000 1.028 195 E CA 0.319 56.766 56.400 0.078 0.000 0.864 195 E CB -0.123 29.669 29.700 0.153 0.000 0.813 195 E HN 0.576 nan 8.360 nan 0.000 0.514 196 M N -0.625 118.904 119.600 -0.118 0.000 2.654 196 M HA 0.168 4.648 4.480 0.000 0.000 0.217 196 M C 0.970 177.081 176.300 -0.315 0.000 1.183 196 M CA 0.591 55.636 55.300 -0.426 0.000 0.991 196 M CB -0.070 31.978 32.600 -0.920 0.000 1.749 196 M HN -0.189 nan 8.290 nan 0.000 0.475 197 K N 1.398 121.733 120.400 -0.108 0.000 2.147 197 K HA -0.077 4.243 4.320 0.000 0.000 0.205 197 K C 2.122 178.693 176.600 -0.047 0.000 1.049 197 K CA 1.757 58.026 56.287 -0.031 0.000 0.936 197 K CB -0.092 32.403 32.500 -0.008 0.000 0.722 197 K HN 0.644 nan 8.250 nan 0.000 0.446 198 S N 0.087 115.742 115.700 -0.074 0.000 2.500 198 S HA -0.085 4.385 4.470 0.000 0.000 0.239 198 S C 1.997 176.534 174.600 -0.105 0.000 0.989 198 S CA 0.944 59.105 58.200 -0.064 0.000 0.951 198 S CB -0.354 62.832 63.200 -0.024 0.000 0.759 198 S HN 0.393 nan 8.310 nan 0.000 0.523 199 G N 1.363 110.040 108.800 -0.205 0.000 2.464 199 G HA2 0.004 3.964 3.960 0.000 0.000 0.217 199 G HA3 0.004 3.964 3.960 0.000 0.000 0.217 199 G C 1.306 176.278 174.900 0.120 0.000 1.138 199 G CA 0.609 45.574 45.100 -0.226 0.000 0.793 199 G HN 0.464 nan 8.290 nan 0.000 0.539 200 V N 2.093 122.134 119.914 0.210 0.000 2.231 200 V HA -0.149 3.971 4.120 0.000 0.000 0.248 200 V C 0.360 176.443 176.094 -0.018 0.000 1.054 200 V CA 2.341 64.728 62.300 0.146 0.000 1.015 200 V CB -1.314 30.544 31.823 0.059 0.000 0.638 200 V HN 0.288 nan 8.190 nan 0.000 0.444 201 P HA -0.063 nan 4.420 nan 0.000 0.217 201 P C 1.896 179.044 177.300 -0.253 0.000 1.150 201 P CA 1.086 64.069 63.100 -0.194 0.000 0.832 201 P CB -0.125 31.422 31.700 -0.254 0.000 0.787 202 V N -0.280 119.515 119.914 -0.199 0.000 2.255 202 V HA -0.234 3.886 4.120 0.000 0.000 0.247 202 V C 2.383 178.413 176.094 -0.106 0.000 1.051 202 V CA 1.706 63.901 62.300 -0.174 0.000 1.018 202 V CB -1.376 30.387 31.823 -0.100 0.000 0.641 202 V HN 0.053 nan 8.190 nan 0.000 0.445 203 L N 0.722 121.931 121.223 -0.024 0.000 2.017 203 L HA -0.048 4.292 4.340 0.000 0.000 0.208 203 L C 2.490 179.341 176.870 -0.031 0.000 1.073 203 L CA 2.271 57.113 54.840 0.003 0.000 0.745 203 L CB -1.058 41.033 42.059 0.053 0.000 0.894 203 L HN 0.238 nan 8.230 nan 0.000 0.432 204 A N -1.359 121.424 122.820 -0.062 0.000 1.908 204 A HA -0.160 4.160 4.320 0.000 0.000 0.218 204 A C 2.274 179.863 177.584 0.009 0.000 1.181 204 A CA 2.081 54.102 52.037 -0.026 0.000 0.627 204 A CB -1.032 17.922 19.000 -0.078 0.000 0.818 204 A HN 0.299 nan 8.150 nan 0.000 0.445 205 V N 0.825 120.627 119.914 -0.187 0.000 2.379 205 V HA -0.209 3.911 4.120 0.000 0.000 0.245 205 V C 2.971 178.978 176.094 -0.145 0.000 1.044 205 V CA 2.278 64.355 62.300 -0.372 0.000 1.036 205 V CB -0.797 30.599 31.823 -0.713 0.000 0.664 205 V HN 0.795 nan 8.190 nan 0.000 0.453 206 S N 0.065 115.711 115.700 -0.089 0.000 2.399 206 S HA -0.148 4.322 4.470 0.000 0.000 0.231 206 S C 1.894 176.515 174.600 0.035 0.000 1.022 206 S CA 1.139 59.329 58.200 -0.018 0.000 0.983 206 S CB -0.495 62.697 63.200 -0.014 0.000 0.803 206 S HN 0.333 nan 8.310 nan 0.000 0.480 207 L N 1.940 123.203 121.223 0.066 0.000 2.093 207 L HA 0.234 4.574 4.340 0.000 0.000 0.208 207 L C 2.913 179.864 176.870 0.135 0.000 1.085 207 L CA 1.298 56.212 54.840 0.123 0.000 0.755 207 L CB -1.506 40.664 42.059 0.184 0.000 0.904 207 L HN 0.437 nan 8.230 nan 0.000 0.435 208 A N -0.924 121.983 122.820 0.145 0.000 1.930 208 A HA -0.122 4.198 4.320 0.000 0.000 0.217 208 A C 2.283 179.928 177.584 0.102 0.000 1.175 208 A CA 1.198 53.278 52.037 0.073 0.000 0.627 208 A CB -0.684 18.435 19.000 0.199 0.000 0.815 208 A HN 0.370 nan 8.150 nan 0.000 0.443 209 L N -0.754 120.541 121.223 0.121 0.000 2.191 209 L HA -0.172 4.168 4.340 0.000 0.000 0.212 209 L C 1.984 178.897 176.870 0.072 0.000 1.103 209 L CA 1.393 56.303 54.840 0.116 0.000 0.769 209 L CB -0.321 41.800 42.059 0.103 0.000 0.908 209 L HN 0.461 nan 8.230 nan 0.000 0.438 210 E N -0.825 119.413 120.200 0.063 0.000 2.481 210 E HA 0.129 4.479 4.350 0.000 0.000 0.198 210 E C 0.930 177.559 176.600 0.049 0.000 1.027 210 E CA -0.010 56.420 56.400 0.050 0.000 0.900 210 E CB 0.538 30.268 29.700 0.049 0.000 0.993 210 E HN 0.438 nan 8.360 nan 0.000 0.482 211 G N 0.640 109.475 108.800 0.058 0.000 3.119 211 G HA2 0.302 4.262 3.960 0.000 0.000 0.206 211 G HA3 0.302 4.262 3.960 0.000 0.000 0.206 211 G C -0.549 174.324 174.900 -0.044 0.000 1.313 211 G CA -0.713 44.438 45.100 0.085 0.000 1.010 211 G HN -0.103 nan 8.290 nan 0.000 0.578 212 K N -0.181 120.080 120.400 -0.232 0.000 2.380 212 K HA 0.284 4.604 4.320 0.000 0.000 0.267 212 K C 1.433 177.786 176.600 -0.411 0.000 0.990 212 K CA 0.324 56.339 56.287 -0.453 0.000 0.946 212 K CB 1.216 33.258 32.500 -0.762 0.000 0.937 212 K HN 0.398 nan 8.250 nan 0.000 0.491 213 A N 1.659 124.326 122.820 -0.256 0.000 2.024 213 A HA -0.177 4.143 4.320 0.000 0.000 0.220 213 A C 2.060 179.531 177.584 -0.187 0.000 1.164 213 A CA 2.081 54.017 52.037 -0.169 0.000 0.643 213 A CB -0.606 18.325 19.000 -0.115 0.000 0.806 213 A HN 0.806 nan 8.150 nan 0.000 0.451 214 S N -0.928 114.610 115.700 -0.270 0.000 2.474 214 S HA -0.166 4.304 4.470 0.000 0.000 0.235 214 S C 1.632 176.148 174.600 -0.141 0.000 0.997 214 S CA 1.113 59.195 58.200 -0.197 0.000 0.949 214 S CB -0.719 62.365 63.200 -0.193 0.000 0.766 214 S HN 0.669 nan 8.310 nan 0.000 0.517 215 H N 1.750 120.656 119.070 -0.274 0.000 2.495 215 H HA 0.217 4.773 4.556 -0.000 0.000 0.287 215 H C 2.236 177.426 175.328 -0.230 0.000 1.033 215 H CA 0.955 56.666 56.048 -0.562 0.000 1.307 215 H CB -0.225 28.892 29.762 -1.075 0.000 1.401 215 H HN 0.514 nan 8.280 nan 0.000 0.555 216 R N 0.466 120.993 120.500 0.045 0.000 2.062 216 R HA -0.126 4.214 4.340 0.000 0.000 0.231 216 R C 2.247 178.632 176.300 0.143 0.000 1.136 216 R CA 1.392 57.594 56.100 0.169 0.000 0.948 216 R CB -0.080 30.182 30.300 -0.063 0.000 0.845 216 R HN 0.235 nan 8.270 nan 0.000 0.430 217 E N 1.362 121.588 120.200 0.043 0.000 2.058 217 E HA -0.193 4.157 4.350 0.000 0.000 0.194 217 E C 1.936 178.652 176.600 0.194 0.000 0.997 217 E CA 1.725 58.166 56.400 0.069 0.000 0.801 217 E CB -0.178 29.536 29.700 0.023 0.000 0.746 217 E HN 0.229 nan 8.360 nan 0.000 0.450 218 M N -0.306 119.445 119.600 0.251 0.000 2.159 218 M HA -0.140 4.340 4.480 0.000 0.000 0.263 218 M C 2.187 178.863 176.300 0.627 0.000 1.063 218 M CA 1.954 57.505 55.300 0.418 0.000 1.110 218 M CB -0.368 32.471 32.600 0.399 0.000 1.374 218 M HN 0.115 nan 8.290 nan 0.000 0.411 219 T N 0.000 114.939 114.554 0.641 0.000 2.777 219 T HA -0.094 4.256 4.350 0.000 0.000 0.266 219 T C 2.039 176.977 174.700 0.398 0.000 1.040 219 T CA 1.655 64.091 62.100 0.561 0.000 1.141 219 T CB -0.165 69.040 68.868 0.562 0.000 0.868 219 T HN 0.334 nan 8.240 nan 0.000 0.444 220 S N 1.019 116.986 115.700 0.446 0.000 2.353 220 S HA -0.112 4.358 4.470 0.000 0.000 0.222 220 S C 2.092 176.821 174.600 0.215 0.000 1.035 220 S CA 1.248 59.649 58.200 0.335 0.000 1.025 220 S CB -0.216 63.125 63.200 0.236 0.000 0.902 220 S HN 0.473 nan 8.310 nan 0.000 0.440 221 K N 0.490 121.013 120.400 0.205 0.000 2.044 221 K HA -0.123 4.197 4.320 0.000 0.000 0.210 221 K C 2.076 178.743 176.600 0.112 0.000 1.049 221 K CA 1.225 57.609 56.287 0.161 0.000 0.927 221 K CB -0.394 32.224 32.500 0.196 0.000 0.713 221 K HN 0.157 nan 8.250 nan 0.000 0.443 222 L N 1.402 122.681 121.223 0.094 0.000 1.989 222 L HA -0.201 4.139 4.340 0.000 0.000 0.211 222 L C 1.882 178.718 176.870 -0.057 0.000 1.071 222 L CA 1.653 56.426 54.840 -0.111 0.000 0.749 222 L CB -0.377 41.483 42.059 -0.331 0.000 0.890 222 L HN 0.179 nan 8.230 nan 0.000 0.431 223 L N -1.515 119.719 121.223 0.018 0.000 2.046 223 L HA -0.217 4.123 4.340 0.000 0.000 0.208 223 L C 2.698 179.593 176.870 0.042 0.000 1.077 223 L CA 1.576 56.434 54.840 0.030 0.000 0.747 223 L CB -0.936 41.177 42.059 0.090 0.000 0.896 223 L HN 0.386 nan 8.230 nan 0.000 0.432 224 S N -0.218 115.520 115.700 0.064 0.000 2.355 224 S HA -0.189 4.281 4.470 0.000 0.000 0.222 224 S C 1.597 176.215 174.600 0.031 0.000 1.031 224 S CA 1.652 59.885 58.200 0.055 0.000 0.993 224 S CB -0.132 63.109 63.200 0.067 0.000 0.859 224 S HN 0.386 nan 8.310 nan 0.000 0.453 225 D N 1.143 121.555 120.400 0.020 0.000 2.123 225 D HA 0.025 4.665 4.640 0.000 0.000 0.200 225 D C 1.979 178.271 176.300 -0.012 0.000 0.976 225 D CA 0.785 54.789 54.000 0.006 0.000 0.831 225 D CB -0.380 40.422 40.800 0.004 0.000 0.974 225 D HN 0.372 nan 8.370 nan 0.000 0.469 226 L N 0.123 121.327 121.223 -0.032 0.000 2.056 226 L HA -0.063 4.277 4.340 0.000 0.000 0.207 226 L C 1.245 178.104 176.870 -0.018 0.000 1.078 226 L CA 0.205 55.021 54.840 -0.040 0.000 0.749 226 L CB -0.188 41.831 42.059 -0.067 0.000 0.901 226 L HN 0.089 nan 8.230 nan 0.000 0.433 227 C N 1.301 120.598 119.300 -0.005 0.000 2.638 227 C HA 0.345 4.805 4.460 0.000 0.000 0.410 227 C C 1.621 176.615 174.990 0.006 0.000 1.404 227 C CA 0.639 59.660 59.018 0.006 0.000 1.651 227 C CB -0.909 26.843 27.740 0.020 0.000 2.495 227 C HN 0.821 nan 8.230 nan 0.000 0.606 228 G N 4.494 113.297 108.800 0.005 0.000 2.195 228 G HA2 -0.204 3.756 3.960 0.000 0.000 0.224 228 G HA3 -0.204 3.756 3.960 0.000 0.000 0.224 228 G C 0.458 175.359 174.900 0.002 0.000 0.990 228 G CA 0.571 45.675 45.100 0.006 0.000 0.639 228 G HN 0.753 nan 8.290 nan 0.000 0.514 229 T N -0.984 113.569 114.554 -0.002 0.000 3.280 229 T HA 0.299 4.649 4.350 0.000 0.000 0.256 229 T C 1.943 176.638 174.700 -0.008 0.000 0.995 229 T CA 1.661 63.757 62.100 -0.005 0.000 1.144 229 T CB 0.012 68.875 68.868 -0.009 0.000 1.140 229 T HN 1.102 nan 8.240 nan 0.000 0.423 230 V N -1.604 118.302 119.914 -0.013 0.000 3.477 230 V HA 0.614 4.734 4.120 0.000 0.000 0.297 230 V C 0.090 176.178 176.094 -0.011 0.000 1.433 230 V CA -0.240 62.052 62.300 -0.014 0.000 1.052 230 V CB 0.146 31.955 31.823 -0.023 0.000 0.895 230 V HN 0.372 nan 8.190 nan 0.000 0.438 231 M N 1.508 121.103 119.600 -0.009 0.000 2.484 231 M HA 0.673 5.153 4.480 0.000 0.000 0.289 231 M C -0.638 175.663 176.300 0.002 0.000 1.206 231 M CA -0.195 55.102 55.300 -0.005 0.000 0.892 231 M CB 2.632 35.224 32.600 -0.012 0.000 1.712 231 M HN 0.360 nan 8.290 nan 0.000 0.462 232 S N 0.200 115.903 115.700 0.006 0.000 2.621 232 S HA 0.459 4.929 4.470 0.000 0.000 0.302 232 S C 0.844 175.453 174.600 0.015 0.000 1.093 232 S CA 0.078 58.284 58.200 0.011 0.000 1.017 232 S CB 1.457 64.664 63.200 0.012 0.000 1.077 232 S HN 0.872 nan 8.310 nan 0.000 0.517 233 T N -0.091 114.473 114.554 0.017 0.000 2.778 233 T HA -0.171 4.179 4.350 0.000 0.000 0.269 233 T C 1.712 176.425 174.700 0.021 0.000 1.050 233 T CA 2.169 64.281 62.100 0.019 0.000 1.137 233 T CB -1.593 67.285 68.868 0.016 0.000 0.860 233 T HN 0.705 nan 8.240 nan 0.000 0.468 234 T N 2.166 116.734 114.554 0.023 0.000 2.708 234 T HA -0.126 4.224 4.350 0.000 0.000 0.266 234 T C 1.723 176.442 174.700 0.030 0.000 1.037 234 T CA 1.526 63.644 62.100 0.030 0.000 1.146 234 T CB -0.613 68.272 68.868 0.029 0.000 0.865 234 T HN 0.441 nan 8.240 nan 0.000 0.435 235 D N 0.974 121.387 120.400 0.021 0.000 2.123 235 D HA -0.079 4.561 4.640 0.000 0.000 0.196 235 D C 2.282 178.586 176.300 0.007 0.000 0.992 235 D CA 0.741 54.748 54.000 0.011 0.000 0.833 235 D CB -0.604 40.196 40.800 0.000 0.000 0.954 235 D HN 0.235 nan 8.370 nan 0.000 0.455 236 V N 0.940 120.866 119.914 0.021 0.000 2.343 236 V HA -0.227 3.893 4.120 0.000 0.000 0.247 236 V C 2.468 178.629 176.094 0.112 0.000 1.051 236 V CA 1.804 64.136 62.300 0.055 0.000 1.036 236 V CB -0.500 31.384 31.823 0.100 0.000 0.654 236 V HN 0.199 nan 8.190 nan 0.000 0.451 237 E N 0.407 120.637 120.200 0.049 0.000 2.051 237 E HA -0.246 4.104 4.350 0.000 0.000 0.192 237 E C 2.268 178.929 176.600 0.102 0.000 0.991 237 E CA 1.365 57.765 56.400 -0.000 0.000 0.799 237 E CB -0.069 29.637 29.700 0.009 0.000 0.748 237 E HN 0.568 nan 8.360 nan 0.000 0.449 238 K N 0.169 120.620 120.400 0.086 0.000 2.044 238 K HA -0.149 4.171 4.320 0.000 0.000 0.210 238 K C 2.356 178.992 176.600 0.060 0.000 1.049 238 K CA 1.683 58.022 56.287 0.088 0.000 0.927 238 K CB -0.135 32.398 32.500 0.055 0.000 0.713 238 K HN 0.030 nan 8.250 nan 0.000 0.443 239 S N 0.747 116.437 115.700 -0.016 0.000 2.359 239 S HA -0.133 4.337 4.470 0.000 0.000 0.224 239 S C 1.773 176.273 174.600 -0.167 0.000 1.035 239 S CA 1.423 59.538 58.200 -0.141 0.000 1.018 239 S CB -0.371 62.658 63.200 -0.285 0.000 0.876 239 S HN 0.213 nan 8.310 nan 0.000 0.448 240 F N 1.763 121.691 119.950 -0.036 0.000 2.407 240 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 240 F C 2.180 178.045 175.800 0.109 0.000 1.097 240 F CA 0.555 58.545 58.000 -0.017 0.000 1.422 240 F CB -0.211 38.698 39.000 -0.152 0.000 1.067 240 F HN 0.097 nan 8.300 nan 0.000 0.539 241 D N 0.302 120.911 120.400 0.347 0.000 2.084 241 D HA -0.172 4.468 4.640 0.000 0.000 0.196 241 D C 2.181 178.628 176.300 0.245 0.000 0.985 241 D CA 1.105 55.342 54.000 0.395 0.000 0.826 241 D CB -0.366 40.652 40.800 0.364 0.000 0.978 241 D HN 0.138 nan 8.370 nan 0.000 0.456 242 K N 0.179 120.665 120.400 0.143 0.000 2.057 242 K HA -0.141 4.179 4.320 0.000 0.000 0.207 242 K C 2.106 178.743 176.600 0.063 0.000 1.049 242 K CA 0.530 56.869 56.287 0.087 0.000 0.931 242 K CB -0.193 32.331 32.500 0.041 0.000 0.714 242 K HN -0.021 nan 8.250 nan 0.000 0.440 243 L N 1.396 122.636 121.223 0.028 0.000 2.079 243 L HA -0.147 4.193 4.340 0.000 0.000 0.210 243 L C 1.973 178.873 176.870 0.050 0.000 1.081 243 L CA 1.467 56.307 54.840 0.000 0.000 0.752 243 L CB -0.300 41.711 42.059 -0.080 0.000 0.896 243 L HN 0.209 nan 8.230 nan 0.000 0.433 244 L N -1.594 119.675 121.223 0.076 0.000 2.240 244 L HA -0.148 4.192 4.340 0.000 0.000 0.211 244 L C 2.360 179.289 176.870 0.099 0.000 1.106 244 L CA 0.797 55.664 54.840 0.045 0.000 0.793 244 L CB -0.313 41.665 42.059 -0.135 0.000 0.927 244 L HN 0.177 nan 8.230 nan 0.000 0.446 245 K N -0.280 120.199 120.400 0.131 0.000 2.116 245 K HA -0.087 4.233 4.320 0.000 0.000 0.203 245 K C 0.994 177.640 176.600 0.077 0.000 1.052 245 K CA 0.909 57.267 56.287 0.118 0.000 0.952 245 K CB 0.078 32.649 32.500 0.119 0.000 0.729 245 K HN 0.152 nan 8.250 nan 0.000 0.446 246 D N 0.936 121.373 120.400 0.062 0.000 2.336 246 D HA -0.052 4.588 4.640 0.000 0.000 0.229 246 D C 1.429 177.755 176.300 0.043 0.000 1.061 246 D CA 0.150 54.177 54.000 0.045 0.000 0.875 246 D CB 0.212 41.031 40.800 0.032 0.000 0.904 246 D HN 0.038 nan 8.370 nan 0.000 0.525 247 L N 1.696 122.950 121.223 0.051 0.000 2.046 247 L HA -0.057 4.283 4.340 0.000 0.000 0.208 247 L C -0.850 176.048 176.870 0.047 0.000 1.077 247 L CA 1.800 56.670 54.840 0.050 0.000 0.747 247 L CB -1.474 40.617 42.059 0.053 0.000 0.896 247 L HN 0.018 nan 8.230 nan 0.000 0.432 248 P HA -0.178 nan 4.420 nan 0.000 0.221 248 P C 1.151 178.473 177.300 0.037 0.000 1.150 248 P CA 1.445 64.569 63.100 0.041 0.000 0.800 248 P CB -0.033 31.691 31.700 0.040 0.000 0.787 249 E N 0.164 120.386 120.200 0.036 0.000 2.170 249 E HA -0.049 4.301 4.350 0.000 0.000 0.191 249 E C 2.115 178.735 176.600 0.033 0.000 0.981 249 E CA 0.361 56.781 56.400 0.033 0.000 0.830 249 E CB -1.177 28.542 29.700 0.031 0.000 0.775 249 E HN 0.143 nan 8.360 nan 0.000 0.470 250 L N 1.006 122.250 121.223 0.036 0.000 2.131 250 L HA -0.086 4.254 4.340 0.000 0.000 0.210 250 L C 2.661 179.556 176.870 0.041 0.000 1.092 250 L CA 1.034 55.897 54.840 0.037 0.000 0.759 250 L CB -0.350 41.732 42.059 0.039 0.000 0.903 250 L HN 0.313 nan 8.230 nan 0.000 0.435 251 A N -0.198 122.647 122.820 0.042 0.000 2.067 251 A HA -0.100 4.220 4.320 0.000 0.000 0.219 251 A C 2.222 179.829 177.584 0.037 0.000 1.158 251 A CA 1.009 53.071 52.037 0.043 0.000 0.661 251 A CB -0.470 18.555 19.000 0.041 0.000 0.801 251 A HN 0.351 nan 8.150 nan 0.000 0.452 252 L N -0.392 120.851 121.223 0.033 0.000 1.994 252 L HA -0.200 4.140 4.340 0.000 0.000 0.208 252 L C 2.040 178.928 176.870 0.029 0.000 1.071 252 L CA 1.662 56.520 54.840 0.029 0.000 0.745 252 L CB -0.601 41.474 42.059 0.027 0.000 0.892 252 L HN 0.323 nan 8.230 nan 0.000 0.431 253 D N -1.089 119.329 120.400 0.030 0.000 2.149 253 D HA -0.055 4.585 4.640 0.000 0.000 0.201 253 D C 0.611 176.931 176.300 0.032 0.000 0.972 253 D CA 1.140 55.158 54.000 0.029 0.000 0.835 253 D CB 0.057 40.875 40.800 0.030 0.000 0.966 253 D HN 0.258 nan 8.370 nan 0.000 0.476 254 T N 2.158 116.735 114.554 0.039 0.000 3.068 254 T HA 0.188 4.538 4.350 0.000 0.000 0.364 254 T C -2.062 172.668 174.700 0.050 0.000 1.161 254 T CA -1.263 60.864 62.100 0.044 0.000 1.155 254 T CB 2.518 71.417 68.868 0.052 0.000 1.060 254 T HN -0.144 nan 8.240 nan 0.000 0.513 255 P HA -0.122 nan 4.420 nan 0.000 0.219 255 P C 0.914 178.251 177.300 0.061 0.000 1.144 255 P CA 0.980 64.112 63.100 0.052 0.000 0.806 255 P CB 0.270 32.002 31.700 0.054 0.000 0.771 256 R N -1.068 119.474 120.500 0.070 0.000 2.426 256 R HA 0.339 4.679 4.340 0.000 0.000 0.263 256 R C 1.885 178.231 176.300 0.076 0.000 0.961 256 R CA 0.144 56.290 56.100 0.076 0.000 1.086 256 R CB -0.131 30.227 30.300 0.097 0.000 1.186 256 R HN 0.086 nan 8.270 nan 0.000 0.537 257 A N 2.791 125.657 122.820 0.077 0.000 1.883 257 A HA -0.100 4.220 4.320 0.000 0.000 0.217 257 A C -0.529 177.115 177.584 0.101 0.000 1.186 257 A CA 1.116 53.209 52.037 0.094 0.000 0.624 257 A CB -1.094 17.954 19.000 0.080 0.000 0.822 257 A HN 0.145 nan 8.150 nan 0.000 0.444 258 P HA -0.210 nan 4.420 nan 0.000 0.214 258 P C 1.118 178.462 177.300 0.074 0.000 1.169 258 P CA 1.771 64.912 63.100 0.069 0.000 0.908 258 P CB -0.252 31.476 31.700 0.046 0.000 0.791 259 Q N -0.589 119.246 119.800 0.057 0.000 2.170 259 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 259 Q C 2.389 178.426 176.000 0.062 0.000 0.976 259 Q CA 1.179 57.009 55.803 0.046 0.000 0.858 259 Q CB -1.015 27.738 28.738 0.025 0.000 0.907 259 Q HN 0.278 nan 8.270 nan 0.000 0.433 260 L N -0.964 120.314 121.223 0.092 0.000 2.156 260 L HA -0.089 4.251 4.340 0.000 0.000 0.208 260 L C 1.994 179.026 176.870 0.270 0.000 1.095 260 L CA 0.452 55.359 54.840 0.113 0.000 0.770 260 L CB -0.283 41.862 42.059 0.144 0.000 0.914 260 L HN 0.090 nan 8.230 nan 0.000 0.439 261 V N 0.239 120.333 119.914 0.299 0.000 2.427 261 V HA -0.150 3.970 4.120 0.000 0.000 0.248 261 V C 2.624 178.897 176.094 0.298 0.000 1.051 261 V CA 1.827 64.357 62.300 0.384 0.000 1.048 261 V CB -1.042 30.924 31.823 0.239 0.000 0.666 261 V HN 0.544 nan 8.190 nan 0.000 0.456 262 G N -0.921 107.975 108.800 0.160 0.000 2.459 262 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 262 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 262 G C 1.477 176.417 174.900 0.067 0.000 1.183 262 G CA 0.938 46.090 45.100 0.088 0.000 0.776 262 G HN 0.513 nan 8.290 nan 0.000 0.552 263 Q N -0.627 119.191 119.800 0.029 0.000 2.112 263 Q HA -0.114 4.226 4.340 0.000 0.000 0.206 263 Q C 2.332 178.301 176.000 -0.051 0.000 0.987 263 Q CA 1.412 57.179 55.803 -0.060 0.000 0.858 263 Q CB -0.287 28.354 28.738 -0.162 0.000 0.905 263 Q HN 0.603 nan 8.270 nan 0.000 0.420 264 F N 0.160 120.172 119.950 0.104 0.000 2.102 264 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 264 F C 2.093 177.953 175.800 0.100 0.000 1.105 264 F CA 0.940 59.047 58.000 0.178 0.000 1.239 264 F CB -0.104 39.078 39.000 0.304 0.000 0.991 264 F HN 0.043 nan 8.300 nan 0.000 0.474 265 I N -0.236 120.425 120.570 0.152 0.000 2.179 265 I HA -0.328 3.842 4.170 0.000 0.000 0.242 265 I C 2.673 178.703 176.117 -0.144 0.000 1.088 265 I CA 1.221 62.366 61.300 -0.259 0.000 1.357 265 I CB -0.863 37.016 38.000 -0.202 0.000 1.051 265 I HN 0.106 nan 8.210 nan 0.000 0.409 266 A N 0.969 123.764 122.820 -0.042 0.000 1.877 266 A HA -0.266 4.054 4.320 0.000 0.000 0.216 266 A C 2.346 179.918 177.584 -0.019 0.000 1.186 266 A CA 2.100 54.119 52.037 -0.030 0.000 0.620 266 A CB -0.574 18.416 19.000 -0.016 0.000 0.822 266 A HN 0.330 nan 8.150 nan 0.000 0.443 267 R N 0.260 120.761 120.500 0.002 0.000 2.120 267 R HA 0.024 4.364 4.340 0.000 0.000 0.234 267 R C 1.987 178.314 176.300 0.044 0.000 1.123 267 R CA 1.868 57.982 56.100 0.023 0.000 0.975 267 R CB -0.813 29.500 30.300 0.022 0.000 0.866 267 R HN 0.378 nan 8.270 nan 0.000 0.446 268 A N -0.290 122.556 122.820 0.043 0.000 1.929 268 A HA -0.011 4.309 4.320 0.000 0.000 0.216 268 A C 2.253 179.819 177.584 -0.030 0.000 1.176 268 A CA 1.420 53.474 52.037 0.028 0.000 0.628 268 A CB -0.482 18.509 19.000 -0.015 0.000 0.816 268 A HN 0.174 nan 8.150 nan 0.000 0.444 269 V N -0.035 119.840 119.914 -0.066 0.000 2.358 269 V HA -0.161 3.959 4.120 0.000 0.000 0.246 269 V C 2.794 178.880 176.094 -0.014 0.000 1.047 269 V CA 1.868 64.140 62.300 -0.046 0.000 1.035 269 V CB -1.348 30.450 31.823 -0.043 0.000 0.658 269 V HN 0.598 nan 8.190 nan 0.000 0.452 270 G N -0.355 108.442 108.800 -0.005 0.000 2.422 270 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 270 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 270 G C 1.082 175.991 174.900 0.014 0.000 1.146 270 G CA 0.941 46.045 45.100 0.006 0.000 0.769 270 G HN 0.516 nan 8.290 nan 0.000 0.547 271 D N 0.191 120.604 120.400 0.022 0.000 2.349 271 D HA 0.198 4.838 4.640 0.000 0.000 0.224 271 D C 1.905 178.220 176.300 0.024 0.000 1.029 271 D CA 0.758 54.776 54.000 0.030 0.000 0.879 271 D CB -0.217 40.612 40.800 0.049 0.000 0.906 271 D HN 0.348 nan 8.370 nan 0.000 0.528 272 G N 1.726 110.535 108.800 0.014 0.000 2.221 272 G HA2 -0.300 3.660 3.960 0.000 0.000 0.265 272 G HA3 -0.300 3.660 3.960 0.000 0.000 0.265 272 G C 0.897 175.804 174.900 0.012 0.000 1.041 272 G CA 0.684 45.791 45.100 0.010 0.000 0.807 272 G HN 0.545 nan 8.290 nan 0.000 0.502 273 I N -3.515 117.062 120.570 0.013 0.000 4.057 273 I HA 0.624 4.794 4.170 0.000 0.000 0.334 273 I C 0.511 176.625 176.117 -0.006 0.000 1.308 273 I CA -0.296 61.016 61.300 0.020 0.000 1.125 273 I CB 0.492 38.522 38.000 0.050 0.000 1.034 273 I HN 0.138 nan 8.210 nan 0.000 0.401 274 L N 1.537 122.731 121.223 -0.048 0.000 2.408 274 L HA 0.490 4.830 4.340 0.000 0.000 0.268 274 L C -0.803 176.026 176.870 -0.068 0.000 0.986 274 L CA -0.685 54.080 54.840 -0.124 0.000 0.820 274 L CB 2.530 44.413 42.059 -0.294 0.000 1.303 274 L HN 0.163 nan 8.230 nan 0.000 0.411 275 C N 3.000 122.282 119.300 -0.030 0.000 2.648 275 C HA -0.015 4.445 4.460 0.000 0.000 0.419 275 C C 2.019 177.042 174.990 0.056 0.000 1.352 275 C CA -0.256 58.780 59.018 0.031 0.000 1.816 275 C CB -0.019 27.764 27.740 0.070 0.000 2.598 275 C HN 0.851 nan 8.230 nan 0.000 0.598 276 N N 1.641 120.364 118.700 0.039 0.000 2.149 276 N HA -0.139 4.601 4.740 0.000 0.000 0.188 276 N C 1.787 177.335 175.510 0.063 0.000 1.019 276 N CA 2.182 55.255 53.050 0.039 0.000 0.857 276 N CB 0.000 38.500 38.487 0.022 0.000 0.997 276 N HN 0.893 nan 8.380 nan 0.000 0.426 277 T N -2.285 112.310 114.554 0.069 0.000 3.051 277 T HA -0.145 4.205 4.350 0.000 0.000 0.269 277 T C 1.824 176.579 174.700 0.092 0.000 1.127 277 T CA 0.538 62.677 62.100 0.065 0.000 1.107 277 T CB -0.723 68.177 68.868 0.053 0.000 0.898 277 T HN 0.315 nan 8.240 nan 0.000 0.517 278 Y N 1.896 122.201 120.300 0.008 0.000 2.207 278 Y HA -0.084 4.466 4.550 0.000 0.000 0.287 278 Y C 1.762 177.688 175.900 0.043 0.000 1.156 278 Y CA 0.918 59.034 58.100 0.027 0.000 1.182 278 Y CB -0.470 37.985 38.460 -0.008 0.000 0.979 278 Y HN 0.184 nan 8.280 nan 0.000 0.521 279 I N 0.544 121.126 120.570 0.020 0.000 2.142 279 I HA -0.306 3.864 4.170 0.000 0.000 0.240 279 I C 1.977 178.058 176.117 -0.061 0.000 1.078 279 I CA 1.940 63.209 61.300 -0.051 0.000 1.343 279 I CB -0.585 37.420 38.000 0.009 0.000 1.046 279 I HN 0.138 nan 8.210 nan 0.000 0.405 280 D N -0.298 120.086 120.400 -0.027 0.000 2.224 280 D HA -0.085 4.555 4.640 0.000 0.000 0.205 280 D C 2.209 178.492 176.300 -0.029 0.000 0.965 280 D CA 1.446 55.436 54.000 -0.018 0.000 0.852 280 D CB -0.229 40.567 40.800 -0.006 0.000 0.947 280 D HN 0.387 nan 8.370 nan 0.000 0.494 281 S N -1.023 114.646 115.700 -0.051 0.000 2.593 281 S HA -0.040 4.430 4.470 0.000 0.000 0.217 281 S C 0.442 174.982 174.600 -0.099 0.000 0.966 281 S CA -0.600 57.565 58.200 -0.060 0.000 0.914 281 S CB -0.458 62.722 63.200 -0.033 0.000 0.776 281 S HN 0.166 nan 8.310 nan 0.000 0.523 282 Y N 2.588 122.735 120.300 -0.255 0.000 2.327 282 Y HA 0.545 5.095 4.550 0.000 0.000 0.336 282 Y C 0.217 176.038 175.900 -0.133 0.000 1.035 282 Y CA -0.430 57.516 58.100 -0.257 0.000 1.165 282 Y CB 0.650 38.878 38.460 -0.386 0.000 1.181 282 Y HN 0.081 nan 8.280 nan 0.000 0.494 288 C N 2.040 121.366 119.300 0.043 0.000 2.305 288 C HA -0.090 4.370 4.460 0.000 0.000 0.273 288 C C 1.689 176.707 174.990 0.047 0.000 0.807 288 C CA 0.335 59.383 59.018 0.051 0.000 2.910 288 C CB -2.207 25.576 27.740 0.072 0.000 1.670 288 C HN 1.391 nan 8.230 nan 0.000 0.354 289 V N 3.123 123.058 119.914 0.036 0.000 2.515 289 V HA -0.180 3.940 4.120 0.000 0.000 0.250 289 V C 2.121 178.234 176.094 0.031 0.000 1.058 289 V CA 2.293 64.611 62.300 0.030 0.000 1.064 289 V CB -0.662 31.175 31.823 0.023 0.000 0.675 289 V HN 0.935 nan 8.190 nan 0.000 0.461 290 Q N 1.001 120.822 119.800 0.035 0.000 2.079 290 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 290 Q C 2.546 178.568 176.000 0.037 0.000 0.974 290 Q CA 1.806 57.630 55.803 0.035 0.000 0.840 290 Q CB -0.462 28.298 28.738 0.038 0.000 0.898 290 Q HN 0.753 nan 8.270 nan 0.000 0.430 291 A N 1.297 124.144 122.820 0.045 0.000 1.933 291 A HA -0.220 4.100 4.320 0.000 0.000 0.218 291 A C 2.056 179.654 177.584 0.023 0.000 1.175 291 A CA 1.551 53.610 52.037 0.038 0.000 0.628 291 A CB -0.451 18.597 19.000 0.080 0.000 0.814 291 A HN 0.192 nan 8.150 nan 0.000 0.444 292 R N -0.525 119.998 120.500 0.038 0.000 2.075 292 R HA -0.059 4.281 4.340 0.000 0.000 0.232 292 R C 2.371 178.682 176.300 0.017 0.000 1.126 292 R CA 1.373 57.491 56.100 0.030 0.000 0.963 292 R CB -0.443 29.877 30.300 0.033 0.000 0.858 292 R HN 0.452 nan 8.270 nan 0.000 0.435 293 A N 0.704 123.535 122.820 0.018 0.000 1.892 293 A HA -0.229 4.091 4.320 0.000 0.000 0.218 293 A C 2.354 179.947 177.584 0.015 0.000 1.188 293 A CA 2.034 54.080 52.037 0.014 0.000 0.631 293 A CB -1.038 17.971 19.000 0.015 0.000 0.822 293 A HN 0.537 nan 8.150 nan 0.000 0.447 294 A N -0.514 122.318 122.820 0.020 0.000 1.908 294 A HA -0.069 4.251 4.320 0.000 0.000 0.218 294 A C 2.184 179.776 177.584 0.013 0.000 1.181 294 A CA 1.622 53.676 52.037 0.028 0.000 0.627 294 A CB -0.605 18.417 19.000 0.037 0.000 0.818 294 A HN 0.494 nan 8.150 nan 0.000 0.445 295 L N -0.705 120.514 121.223 -0.007 0.000 2.156 295 L HA -0.136 4.204 4.340 0.000 0.000 0.208 295 L C 1.960 178.828 176.870 -0.004 0.000 1.095 295 L CA 1.091 55.921 54.840 -0.017 0.000 0.770 295 L CB -0.516 41.523 42.059 -0.034 0.000 0.914 295 L HN 0.304 nan 8.230 nan 0.000 0.439 296 D N 0.112 120.513 120.400 0.001 0.000 2.117 296 D HA -0.182 4.458 4.640 0.000 0.000 0.198 296 D C 2.087 178.389 176.300 0.002 0.000 0.982 296 D CA 1.037 55.038 54.000 0.002 0.000 0.828 296 D CB 0.084 40.886 40.800 0.002 0.000 0.967 296 D HN 0.067 nan 8.370 nan 0.000 0.464 297 K N 1.335 121.738 120.400 0.006 0.000 2.032 297 K HA -0.095 4.225 4.320 0.000 0.000 0.209 297 K C 1.899 178.502 176.600 0.005 0.000 1.048 297 K CA 1.581 57.872 56.287 0.007 0.000 0.927 297 K CB -0.513 31.995 32.500 0.014 0.000 0.712 297 K HN 0.010 nan 8.250 nan 0.000 0.441 298 A N -0.186 122.638 122.820 0.006 0.000 1.908 298 A HA -0.185 4.135 4.320 0.000 0.000 0.218 298 A C 2.259 179.842 177.584 -0.003 0.000 1.181 298 A CA 2.434 54.471 52.037 0.000 0.000 0.627 298 A CB -1.282 17.716 19.000 -0.003 0.000 0.818 298 A HN 0.494 nan 8.150 nan 0.000 0.445 299 T N -0.169 114.384 114.554 -0.002 0.000 2.652 299 T HA -0.142 4.208 4.350 0.000 0.000 0.267 299 T C 1.870 176.568 174.700 -0.003 0.000 1.039 299 T CA 1.767 63.866 62.100 -0.002 0.000 1.153 299 T CB -0.587 68.279 68.868 -0.002 0.000 0.863 299 T HN 0.180 nan 8.240 nan 0.000 0.428 300 V N 1.462 121.374 119.914 -0.003 0.000 2.427 300 V HA -0.082 4.038 4.120 0.000 0.000 0.248 300 V C 2.478 178.571 176.094 -0.002 0.000 1.051 300 V CA 1.312 63.610 62.300 -0.004 0.000 1.048 300 V CB -0.780 31.041 31.823 -0.003 0.000 0.666 300 V HN 0.414 nan 8.190 nan 0.000 0.456 301 L N -0.908 120.314 121.223 -0.002 0.000 2.093 301 L HA -0.131 4.209 4.340 0.000 0.000 0.208 301 L C 2.324 179.192 176.870 -0.004 0.000 1.085 301 L CA 1.382 56.220 54.840 -0.003 0.000 0.755 301 L CB -0.360 41.695 42.059 -0.007 0.000 0.904 301 L HN 0.297 nan 8.230 nan 0.000 0.435 302 L N -1.000 120.220 121.223 -0.004 0.000 2.131 302 L HA -0.107 4.233 4.340 0.000 0.000 0.206 302 L C 2.837 179.705 176.870 -0.003 0.000 1.087 302 L CA 1.112 55.950 54.840 -0.004 0.000 0.767 302 L CB -0.354 41.703 42.059 -0.003 0.000 0.917 302 L HN 0.337 nan 8.230 nan 0.000 0.441 303 S N -0.116 115.582 115.700 -0.003 0.000 2.368 303 S HA -0.261 4.209 4.470 0.000 0.000 0.224 303 S C 2.070 176.667 174.600 -0.005 0.000 1.029 303 S CA 1.077 59.275 58.200 -0.004 0.000 0.988 303 S CB -0.482 62.714 63.200 -0.006 0.000 0.838 303 S HN 0.395 nan 8.310 nan 0.000 0.462 304 M N 1.474 121.072 119.600 -0.004 0.000 2.159 304 M HA -0.082 4.398 4.480 0.000 0.000 0.263 304 M C 2.332 178.630 176.300 -0.003 0.000 1.063 304 M CA 1.955 57.253 55.300 -0.004 0.000 1.110 304 M CB -0.660 31.939 32.600 -0.001 0.000 1.374 304 M HN 0.498 nan 8.290 nan 0.000 0.411 305 S N 0.311 116.009 115.700 -0.002 0.000 2.399 305 S HA -0.071 4.399 4.470 0.000 0.000 0.231 305 S C 0.343 174.942 174.600 -0.002 0.000 1.022 305 S CA 1.067 59.266 58.200 -0.002 0.000 0.983 305 S CB -0.090 63.109 63.200 -0.001 0.000 0.803 305 S HN 0.583 nan 8.310 nan 0.000 0.480 325 N N 1.091 119.633 118.700 -0.263 0.000 2.525 325 N HA -0.200 4.540 4.740 0.000 0.000 0.283 325 N C 0.807 176.200 175.510 -0.196 0.000 1.259 325 N CA 0.589 53.532 53.050 -0.178 0.000 0.689 325 N CB -0.320 38.109 38.487 -0.097 0.000 0.899 325 N HN 0.657 nan 8.380 nan 0.000 0.541 326 H N 0.843 119.882 119.070 -0.051 0.000 2.321 326 H HA -0.152 4.404 4.556 0.000 0.000 0.300 326 H C 1.995 177.287 175.328 -0.060 0.000 1.087 326 H CA 1.603 57.621 56.048 -0.049 0.000 1.319 326 H CB 0.052 29.784 29.762 -0.050 0.000 1.379 326 H HN 0.519 nan 8.280 nan 0.000 0.501 327 L N 1.185 122.427 121.223 0.032 0.000 2.012 327 L HA -0.144 4.196 4.340 0.000 0.000 0.210 327 L C 2.457 179.306 176.870 -0.034 0.000 1.073 327 L CA 1.254 56.072 54.840 -0.037 0.000 0.748 327 L CB -1.025 40.953 42.059 -0.135 0.000 0.891 327 L HN -0.028 nan 8.230 nan 0.000 0.431 328 V N 0.221 120.109 119.914 -0.043 0.000 2.287 328 V HA -0.348 3.772 4.120 0.000 0.000 0.248 328 V C 2.702 178.784 176.094 -0.020 0.000 1.053 328 V CA 2.196 64.479 62.300 -0.028 0.000 1.027 328 V CB -0.838 30.970 31.823 -0.026 0.000 0.646 328 V HN 0.557 nan 8.190 nan 0.000 0.447 329 K N -0.233 120.150 120.400 -0.029 0.000 2.034 329 K HA -0.278 4.042 4.320 0.000 0.000 0.214 329 K C 2.213 178.808 176.600 -0.007 0.000 1.051 329 K CA 2.026 58.300 56.287 -0.021 0.000 0.931 329 K CB -0.179 32.304 32.500 -0.028 0.000 0.715 329 K HN 0.436 nan 8.250 nan 0.000 0.446 330 E N 0.719 120.918 120.200 -0.001 0.000 2.085 330 E HA -0.203 4.147 4.350 0.000 0.000 0.194 330 E C 2.100 178.695 176.600 -0.008 0.000 0.994 330 E CA 0.951 57.350 56.400 -0.002 0.000 0.801 330 E CB -0.243 29.456 29.700 -0.001 0.000 0.743 330 E HN 0.364 nan 8.360 nan 0.000 0.453 331 I N 1.375 121.938 120.570 -0.011 0.000 2.163 331 I HA -0.256 3.914 4.170 0.000 0.000 0.243 331 I C 2.279 178.389 176.117 -0.011 0.000 1.085 331 I CA 1.447 62.738 61.300 -0.016 0.000 1.347 331 I CB -1.299 36.692 38.000 -0.016 0.000 1.044 331 I HN 0.105 nan 8.210 nan 0.000 0.408 332 D N 0.538 120.934 120.400 -0.007 0.000 2.123 332 D HA -0.217 4.423 4.640 0.000 0.000 0.196 332 D C 2.350 178.650 176.300 0.001 0.000 0.992 332 D CA 1.469 55.467 54.000 -0.004 0.000 0.833 332 D CB 0.016 40.812 40.800 -0.007 0.000 0.954 332 D HN 0.226 nan 8.370 nan 0.000 0.455 333 M N -0.370 119.231 119.600 0.000 0.000 2.254 333 M HA -0.042 4.438 4.480 0.000 0.000 0.265 333 M C 2.279 178.587 176.300 0.013 0.000 1.066 333 M CA 0.624 55.927 55.300 0.005 0.000 1.123 333 M CB -0.131 32.470 32.600 0.001 0.000 1.388 333 M HN 0.194 nan 8.290 nan 0.000 0.425 334 L N 0.547 121.776 121.223 0.010 0.000 2.017 334 L HA -0.210 4.130 4.340 0.000 0.000 0.208 334 L C 2.173 179.073 176.870 0.049 0.000 1.073 334 L CA 1.396 56.247 54.840 0.018 0.000 0.745 334 L CB -0.146 41.908 42.059 -0.007 0.000 0.894 334 L HN 0.259 nan 8.230 nan 0.000 0.432 335 L N -0.342 120.905 121.223 0.039 0.000 2.056 335 L HA -0.228 4.112 4.340 0.000 0.000 0.207 335 L C 2.664 179.601 176.870 0.111 0.000 1.078 335 L CA 1.414 56.303 54.840 0.081 0.000 0.749 335 L CB -0.475 41.604 42.059 0.033 0.000 0.901 335 L HN 0.224 nan 8.230 nan 0.000 0.433 336 K N -0.119 120.314 120.400 0.055 0.000 2.057 336 K HA -0.243 4.077 4.320 0.000 0.000 0.207 336 K C 2.027 178.648 176.600 0.035 0.000 1.049 336 K CA 1.526 57.834 56.287 0.034 0.000 0.931 336 K CB -0.122 32.385 32.500 0.013 0.000 0.714 336 K HN 0.301 nan 8.250 nan 0.000 0.440 337 E N 0.330 120.559 120.200 0.048 0.000 2.058 337 E HA -0.261 4.089 4.350 0.000 0.000 0.194 337 E C 1.974 178.613 176.600 0.065 0.000 0.997 337 E CA 1.225 57.652 56.400 0.044 0.000 0.801 337 E CB -0.181 29.547 29.700 0.046 0.000 0.746 337 E HN 0.327 nan 8.360 nan 0.000 0.450 338 Y N 1.266 121.560 120.300 -0.010 0.000 2.165 338 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 338 Y C 1.892 177.792 175.900 -0.001 0.000 1.155 338 Y CA 1.716 59.813 58.100 -0.005 0.000 1.164 338 Y CB -0.297 38.160 38.460 -0.004 0.000 0.978 338 Y HN 0.052 nan 8.280 nan 0.000 0.513 339 L N -0.467 120.663 121.223 -0.155 0.000 2.275 339 L HA -0.197 4.143 4.340 0.000 0.000 0.215 339 L C 2.205 178.965 176.870 -0.182 0.000 1.119 339 L CA 0.874 55.579 54.840 -0.226 0.000 0.790 339 L CB -0.426 41.594 42.059 -0.064 0.000 0.919 339 L HN 0.317 nan 8.230 nan 0.000 0.443 340 L N -1.141 120.011 121.223 -0.118 0.000 2.249 340 L HA -0.052 4.288 4.340 0.000 0.000 0.207 340 L C 2.501 179.315 176.870 -0.093 0.000 1.090 340 L CA 1.108 55.898 54.840 -0.082 0.000 0.802 340 L CB -0.108 41.925 42.059 -0.042 0.000 0.947 340 L HN 0.318 nan 8.230 nan 0.000 0.453 341 S N -1.850 113.781 115.700 -0.114 0.000 2.524 341 S HA 0.193 4.663 4.470 0.000 0.000 0.222 341 S C 1.614 176.140 174.600 -0.123 0.000 1.040 341 S CA 0.470 58.620 58.200 -0.084 0.000 0.915 341 S CB 0.876 64.058 63.200 -0.030 0.000 0.831 341 S HN 0.389 nan 8.310 nan 0.000 0.492 342 G N 1.730 110.361 108.800 -0.282 0.000 2.189 342 G HA2 -0.270 3.690 3.960 0.000 0.000 0.267 342 G HA3 -0.270 3.690 3.960 0.000 0.000 0.267 342 G C -0.130 174.752 174.900 -0.030 0.000 0.975 342 G CA 0.380 45.280 45.100 -0.333 0.000 0.644 342 G HN 0.622 nan 8.290 nan 0.000 0.537 343 D N 0.434 120.878 120.400 0.073 0.000 2.416 343 D HA 0.363 5.003 4.640 0.000 0.000 0.240 343 D C 1.809 178.278 176.300 0.282 0.000 1.250 343 D CA -0.368 53.719 54.000 0.145 0.000 0.967 343 D CB -0.178 40.663 40.800 0.069 0.000 1.059 343 D HN 0.235 nan 8.370 nan 0.000 0.512 344 I N 1.796 122.542 120.570 0.293 0.000 2.208 344 I HA -0.282 3.888 4.170 0.000 0.000 0.245 344 I C 2.483 178.630 176.117 0.050 0.000 1.097 344 I CA 0.997 62.391 61.300 0.156 0.000 1.363 344 I CB -0.217 37.854 38.000 0.119 0.000 1.051 344 I HN 0.296 nan 8.210 nan 0.000 0.413 345 S N -0.180 115.544 115.700 0.039 0.000 2.368 345 S HA -0.260 4.210 4.470 0.000 0.000 0.225 345 S C 2.078 176.615 174.600 -0.105 0.000 1.030 345 S CA 1.789 59.977 58.200 -0.019 0.000 0.999 345 S CB -0.240 62.920 63.200 -0.067 0.000 0.844 345 S HN 0.456 nan 8.310 nan 0.000 0.459 346 E N 1.287 121.434 120.200 -0.088 0.000 2.077 346 E HA 0.021 4.371 4.350 0.000 0.000 0.193 346 E C 1.979 178.582 176.600 0.006 0.000 0.989 346 E CA 1.405 57.755 56.400 -0.084 0.000 0.800 346 E CB -0.664 29.020 29.700 -0.027 0.000 0.746 346 E HN 0.483 nan 8.360 nan 0.000 0.452 347 A N 0.806 123.642 122.820 0.026 0.000 1.908 347 A HA -0.254 4.066 4.320 0.000 0.000 0.218 347 A C 2.229 179.807 177.584 -0.011 0.000 1.181 347 A CA 1.918 53.949 52.037 -0.012 0.000 0.627 347 A CB -0.724 18.197 19.000 -0.132 0.000 0.818 347 A HN 0.484 nan 8.150 nan 0.000 0.445 348 E N -1.233 118.987 120.200 0.033 0.000 2.072 348 E HA -0.245 4.106 4.350 0.000 0.000 0.190 348 E C 1.817 178.495 176.600 0.130 0.000 0.982 348 E CA 1.187 57.626 56.400 0.064 0.000 0.803 348 E CB -0.242 29.515 29.700 0.096 0.000 0.755 348 E HN 0.710 nan 8.360 nan 0.000 0.453 349 H N -0.419 118.640 119.070 -0.020 0.000 2.387 349 H HA -0.075 4.481 4.556 0.000 0.000 0.299 349 H C 2.122 177.441 175.328 -0.015 0.000 1.090 349 H CA 1.482 57.523 56.048 -0.011 0.000 1.332 349 H CB -0.466 29.294 29.762 -0.003 0.000 1.386 349 H HN 0.256 nan 8.280 nan 0.000 0.516 350 C N -0.367 119.001 119.300 0.113 0.000 2.464 350 C HA 0.026 4.486 4.460 0.000 0.000 0.278 350 C C 2.689 177.685 174.990 0.010 0.000 1.375 350 C CA 0.080 59.126 59.018 0.046 0.000 1.761 350 C CB -0.855 26.902 27.740 0.029 0.000 1.944 350 C HN 0.445 nan 8.230 nan 0.000 0.509 351 L N 1.132 122.347 121.223 -0.013 0.000 2.291 351 L HA -0.015 4.325 4.340 0.000 0.000 0.214 351 L C 2.199 179.075 176.870 0.010 0.000 1.120 351 L CA 1.858 56.666 54.840 -0.055 0.000 0.799 351 L CB -0.573 41.384 42.059 -0.170 0.000 0.925 351 L HN 0.235 nan 8.230 nan 0.000 0.446 352 K N -0.981 119.430 120.400 0.017 0.000 2.211 352 K HA 0.019 4.339 4.320 0.000 0.000 0.201 352 K C 1.692 178.299 176.600 0.011 0.000 1.052 352 K CA 0.590 56.892 56.287 0.025 0.000 0.973 352 K CB 0.137 32.621 32.500 -0.026 0.000 0.766 352 K HN 0.295 nan 8.250 nan 0.000 0.466 353 E N 1.039 121.243 120.200 0.006 0.000 2.285 353 E HA -0.070 4.280 4.350 0.000 0.000 0.194 353 E C 1.913 178.510 176.600 -0.006 0.000 0.997 353 E CA 0.564 56.961 56.400 -0.005 0.000 0.845 353 E CB 0.112 29.811 29.700 -0.002 0.000 0.782 353 E HN 0.314 nan 8.360 nan 0.000 0.491 354 L N 0.686 121.914 121.223 0.009 0.000 2.201 354 L HA -0.075 4.265 4.340 0.000 0.000 0.212 354 L C 0.310 177.195 176.870 0.025 0.000 1.105 354 L CA 0.569 55.417 54.840 0.013 0.000 0.775 354 L CB -0.491 41.581 42.059 0.023 0.000 0.913 354 L HN 0.084 nan 8.230 nan 0.000 0.440 355 E N 0.066 120.291 120.200 0.042 0.000 2.240 355 E HA -0.169 4.181 4.350 0.000 0.000 0.194 355 E C -0.314 176.320 176.600 0.057 0.000 1.385 355 E CA 0.413 56.833 56.400 0.034 0.000 0.686 355 E CB -1.507 28.193 29.700 0.001 0.000 1.125 355 E HN 0.411 nan 8.360 nan 0.000 0.359 356 V N -3.245 116.735 119.914 0.111 0.000 2.656 356 V HA 0.194 4.314 4.120 0.000 0.000 0.312 356 V C -1.473 174.662 176.094 0.068 0.000 1.181 356 V CA -1.009 61.388 62.300 0.162 0.000 1.250 356 V CB 0.655 32.597 31.823 0.199 0.000 1.468 356 V HN 0.030 nan 8.190 nan 0.000 0.651 357 P HA -0.164 nan 4.420 nan 0.000 0.216 357 P C 0.987 177.920 177.300 -0.611 0.000 1.150 357 P CA 1.594 64.259 63.100 -0.726 0.000 0.837 357 P CB -0.014 31.318 31.700 -0.613 0.000 0.786 358 H N -2.341 116.635 119.070 -0.156 0.000 2.543 358 H HA 0.189 4.745 4.556 0.000 0.000 0.269 358 H C 0.381 175.438 175.328 -0.451 0.000 1.005 358 H CA 0.445 56.329 56.048 -0.274 0.000 1.146 358 H CB -0.443 29.123 29.762 -0.326 0.000 1.353 358 H HN 0.248 nan 8.280 nan 0.000 0.595 359 F N -1.113 118.903 119.950 0.110 0.000 2.815 359 F HA 0.198 4.725 4.527 -0.000 0.000 0.335 359 F C 1.465 177.276 175.800 0.019 0.000 1.179 359 F CA -0.336 57.692 58.000 0.046 0.000 1.204 359 F CB 0.155 39.161 39.000 0.010 0.000 1.050 359 F HN 0.218 nan 8.300 nan 0.000 0.510 360 H N -1.256 117.851 119.070 0.063 0.000 2.495 360 H HA -0.133 4.423 4.556 0.000 0.000 0.287 360 H C 2.066 177.417 175.328 0.037 0.000 1.033 360 H CA 1.339 57.411 56.048 0.039 0.000 1.307 360 H CB 0.140 29.934 29.762 0.053 0.000 1.401 360 H HN 0.556 nan 8.280 nan 0.000 0.555 361 H N -0.011 119.179 119.070 0.199 0.000 2.456 361 H HA -0.103 4.453 4.556 0.000 0.000 0.296 361 H C 1.984 177.401 175.328 0.148 0.000 1.079 361 H CA 1.330 57.463 56.048 0.141 0.000 1.322 361 H CB -0.069 29.743 29.762 0.082 0.000 1.388 361 H HN 0.191 nan 8.280 nan 0.000 0.538 362 E N 0.724 120.660 120.200 -0.440 0.000 2.051 362 E HA -0.120 4.230 4.350 0.000 0.000 0.192 362 E C 2.200 178.805 176.600 0.008 0.000 0.991 362 E CA 0.995 57.279 56.400 -0.194 0.000 0.799 362 E CB -0.325 29.262 29.700 -0.188 0.000 0.748 362 E HN 0.456 nan 8.360 nan 0.000 0.449 363 L N 0.216 121.431 121.223 -0.012 0.000 2.017 363 L HA -0.144 4.197 4.340 0.000 0.000 0.208 363 L C 2.133 179.001 176.870 -0.004 0.000 1.073 363 L CA 1.580 56.406 54.840 -0.024 0.000 0.745 363 L CB -0.948 41.057 42.059 -0.091 0.000 0.894 363 L HN 0.120 nan 8.230 nan 0.000 0.432 364 V N -0.308 119.630 119.914 0.040 0.000 2.255 364 V HA -0.353 3.767 4.120 0.000 0.000 0.247 364 V C 2.384 178.457 176.094 -0.035 0.000 1.051 364 V CA 2.161 64.478 62.300 0.028 0.000 1.018 364 V CB -1.091 30.801 31.823 0.115 0.000 0.641 364 V HN 0.557 nan 8.190 nan 0.000 0.445 365 Y N 1.320 121.574 120.300 -0.076 0.000 2.070 365 Y HA -0.289 4.261 4.550 0.000 0.000 0.280 365 Y C 2.608 178.437 175.900 -0.119 0.000 1.148 365 Y CA 2.428 60.468 58.100 -0.099 0.000 1.125 365 Y CB -0.260 38.191 38.460 -0.015 0.000 0.975 365 Y HN 0.239 nan 8.280 nan 0.000 0.492 366 E N 0.258 120.458 120.200 -0.001 0.000 2.110 366 E HA -0.135 4.215 4.350 0.000 0.000 0.193 366 E C 2.240 178.731 176.600 -0.181 0.000 0.988 366 E CA 1.269 57.611 56.400 -0.096 0.000 0.804 366 E CB -0.550 29.170 29.700 0.034 0.000 0.745 366 E HN 0.557 nan 8.360 nan 0.000 0.458 367 A N 0.283 123.012 122.820 -0.151 0.000 1.972 367 A HA -0.148 4.172 4.320 0.000 0.000 0.219 367 A C 2.213 179.625 177.584 -0.286 0.000 1.169 367 A CA 1.174 53.114 52.037 -0.161 0.000 0.635 367 A CB -0.550 18.385 19.000 -0.108 0.000 0.810 367 A HN 0.280 nan 8.150 nan 0.000 0.446 368 I N -0.525 119.816 120.570 -0.383 0.000 2.163 368 I HA -0.233 3.937 4.170 0.000 0.000 0.240 368 I C 2.315 178.147 176.117 -0.474 0.000 1.081 368 I CA 1.282 62.263 61.300 -0.533 0.000 1.353 368 I CB -0.452 37.219 38.000 -0.548 0.000 1.054 368 I HN 0.289 nan 8.210 nan 0.000 0.407 369 I N 0.618 120.911 120.570 -0.462 0.000 2.113 369 I HA -0.393 3.777 4.170 0.000 0.000 0.242 369 I C 2.705 178.672 176.117 -0.251 0.000 1.064 369 I CA 1.812 62.894 61.300 -0.363 0.000 1.320 369 I CB -0.344 37.432 38.000 -0.373 0.000 1.028 369 I HN 0.242 nan 8.210 nan 0.000 0.406 370 M N -0.453 119.015 119.600 -0.221 0.000 2.195 370 M HA -0.212 4.268 4.480 0.000 0.000 0.260 370 M C 2.324 178.531 176.300 -0.155 0.000 1.066 370 M CA 1.434 56.645 55.300 -0.148 0.000 1.089 370 M CB -0.400 32.134 32.600 -0.110 0.000 1.377 370 M HN 0.166 nan 8.290 nan 0.000 0.411 371 V N 0.479 120.237 119.914 -0.259 0.000 2.407 371 V HA -0.183 3.937 4.120 0.000 0.000 0.245 371 V C 2.099 178.090 176.094 -0.171 0.000 1.041 371 V CA 1.314 63.447 62.300 -0.278 0.000 1.040 371 V CB -0.287 31.136 31.823 -0.666 0.000 0.671 371 V HN 0.461 nan 8.190 nan 0.000 0.455 372 L N -0.529 120.571 121.223 -0.204 0.000 2.465 372 L HA -0.064 4.276 4.340 0.000 0.000 0.224 372 L C 2.105 178.945 176.870 -0.051 0.000 1.145 372 L CA 1.169 55.937 54.840 -0.119 0.000 0.834 372 L CB -0.341 41.618 42.059 -0.166 0.000 0.944 372 L HN 0.426 nan 8.230 nan 0.000 0.451 373 E N -0.732 119.434 120.200 -0.058 0.000 2.413 373 E HA 0.023 4.373 4.350 0.000 0.000 0.203 373 E C 1.102 177.707 176.600 0.008 0.000 0.957 373 E CA 0.034 56.421 56.400 -0.021 0.000 0.950 373 E CB 0.593 30.264 29.700 -0.047 0.000 0.957 373 E HN 0.394 nan 8.360 nan 0.000 0.497 374 S N 0.306 116.006 115.700 -0.000 0.000 2.626 374 S HA 0.161 4.631 4.470 0.000 0.000 0.257 374 S C 0.313 174.927 174.600 0.024 0.000 1.288 374 S CA -0.534 57.672 58.200 0.011 0.000 0.980 374 S CB 1.137 64.346 63.200 0.015 0.000 0.975 374 S HN -0.105 nan 8.310 nan 0.000 0.577 375 T N 1.308 115.870 114.554 0.013 0.000 2.758 375 T HA 0.672 5.022 4.350 0.000 0.000 0.285 375 T C 0.779 175.479 174.700 0.001 0.000 0.981 375 T CA 0.147 62.245 62.100 -0.002 0.000 0.965 375 T CB 0.361 69.222 68.868 -0.011 0.000 0.927 375 T HN 1.463 nan 8.240 nan 0.000 0.448 376 G N 3.449 112.244 108.800 -0.009 0.000 2.682 376 G HA2 -0.203 3.757 3.960 0.000 0.000 0.256 376 G HA3 -0.203 3.757 3.960 0.000 0.000 0.256 376 G C 0.411 175.316 174.900 0.008 0.000 1.333 376 G CA -0.296 44.793 45.100 -0.018 0.000 0.904 376 G HN 0.626 nan 8.290 nan 0.000 0.569 377 E N -0.477 119.707 120.200 -0.026 0.000 4.390 377 E HA 0.088 4.438 4.350 0.000 0.000 0.579 377 E C 1.998 178.646 176.600 0.080 0.000 0.443 377 E CA 1.104 57.504 56.400 0.000 0.000 3.898 377 E CB -0.876 28.791 29.700 -0.055 0.000 2.141 377 E HN 1.496 nan 8.360 nan 0.000 0.302 378 S N -1.401 114.343 115.700 0.072 0.000 4.148 378 S HA -0.312 4.158 4.470 0.000 0.000 0.515 378 S C 1.764 176.426 174.600 0.103 0.000 1.828 378 S CA 2.691 60.929 58.200 0.064 0.000 4.202 378 S CB -1.775 61.441 63.200 0.027 0.000 0.562 378 S HN 0.468 nan 8.310 nan 0.000 0.454 379 T N 1.284 115.898 114.554 0.100 0.000 2.867 379 T HA 0.056 4.406 4.350 0.000 0.000 0.268 379 T C 1.277 176.077 174.700 0.166 0.000 1.057 379 T CA 1.669 63.825 62.100 0.094 0.000 1.136 379 T CB -0.405 68.489 68.868 0.043 0.000 0.874 379 T HN 0.518 nan 8.240 nan 0.000 0.466 380 F N 2.774 122.753 119.950 0.047 0.000 2.163 380 F HA 0.073 4.600 4.527 -0.000 0.000 0.297 380 F C 2.109 178.055 175.800 0.244 0.000 1.094 380 F CA 1.142 59.212 58.000 0.118 0.000 1.290 380 F CB -0.381 38.694 39.000 0.125 0.000 1.017 380 F HN -0.045 nan 8.300 nan 0.000 0.483 381 K N 0.445 121.264 120.400 0.699 0.000 2.031 381 K HA -0.121 4.199 4.320 0.000 0.000 0.205 381 K C 2.250 179.040 176.600 0.317 0.000 1.049 381 K CA 1.822 58.408 56.287 0.498 0.000 0.939 381 K CB -0.685 31.978 32.500 0.272 0.000 0.717 381 K HN 0.363 nan 8.250 nan 0.000 0.438 382 M N 0.159 119.905 119.600 0.244 0.000 2.080 382 M HA -0.099 4.381 4.480 0.000 0.000 0.260 382 M C 1.872 178.389 176.300 0.362 0.000 1.068 382 M CA 1.772 57.204 55.300 0.221 0.000 1.109 382 M CB -0.141 32.504 32.600 0.074 0.000 1.342 382 M HN 0.203 nan 8.290 nan 0.000 0.405 383 I N -0.401 120.350 120.570 0.301 0.000 2.394 383 I HA -0.263 3.907 4.170 0.000 0.000 0.251 383 I C 2.174 178.442 176.117 0.251 0.000 1.136 383 I CA 0.577 62.029 61.300 0.253 0.000 1.425 383 I CB -0.318 37.734 38.000 0.087 0.000 1.079 383 I HN 0.332 nan 8.210 nan 0.000 0.425 384 L N 0.659 122.059 121.223 0.294 0.000 2.093 384 L HA -0.184 4.156 4.340 0.000 0.000 0.208 384 L C 1.887 178.832 176.870 0.125 0.000 1.085 384 L CA 1.935 56.880 54.840 0.175 0.000 0.755 384 L CB -0.589 41.524 42.059 0.090 0.000 0.904 384 L HN 0.120 nan 8.230 nan 0.000 0.435 385 D N -0.388 120.114 120.400 0.169 0.000 2.117 385 D HA -0.205 4.435 4.640 0.000 0.000 0.197 385 D C 2.150 178.517 176.300 0.110 0.000 0.987 385 D CA 1.554 55.642 54.000 0.147 0.000 0.829 385 D CB -0.281 40.633 40.800 0.190 0.000 0.961 385 D HN 0.321 nan 8.370 nan 0.000 0.460 386 L N 0.688 121.964 121.223 0.088 0.000 1.989 386 L HA -0.150 4.190 4.340 0.000 0.000 0.211 386 L C 2.237 179.092 176.870 -0.025 0.000 1.071 386 L CA 1.525 56.303 54.840 -0.102 0.000 0.749 386 L CB -0.621 41.219 42.059 -0.365 0.000 0.890 386 L HN 0.025 nan 8.230 nan 0.000 0.431 387 L N -0.950 120.298 121.223 0.043 0.000 2.046 387 L HA -0.237 4.103 4.340 0.000 0.000 0.208 387 L C 2.604 179.547 176.870 0.122 0.000 1.077 387 L CA 1.442 56.336 54.840 0.090 0.000 0.747 387 L CB -0.657 41.482 42.059 0.132 0.000 0.896 387 L HN 0.251 nan 8.230 nan 0.000 0.432 388 K N -0.291 120.166 120.400 0.095 0.000 2.001 388 K HA -0.230 4.090 4.320 0.000 0.000 0.214 388 K C 2.465 179.161 176.600 0.160 0.000 1.050 388 K CA 1.996 58.356 56.287 0.121 0.000 0.934 388 K CB -0.352 32.196 32.500 0.080 0.000 0.718 388 K HN 0.103 nan 8.250 nan 0.000 0.443 389 S N 0.771 116.533 115.700 0.102 0.000 2.359 389 S HA -0.112 4.359 4.470 0.000 0.000 0.224 389 S C 1.894 176.540 174.600 0.077 0.000 1.035 389 S CA 1.155 59.402 58.200 0.078 0.000 1.018 389 S CB -0.233 62.996 63.200 0.049 0.000 0.876 389 S HN 0.222 nan 8.310 nan 0.000 0.448 390 L N 0.480 121.750 121.223 0.078 0.000 2.201 390 L HA -0.059 4.281 4.340 0.000 0.000 0.212 390 L C 2.390 179.345 176.870 0.141 0.000 1.105 390 L CA 1.146 56.031 54.840 0.074 0.000 0.775 390 L CB -0.468 41.616 42.059 0.041 0.000 0.913 390 L HN 0.604 nan 8.230 nan 0.000 0.440 391 W N 1.833 123.137 121.300 0.007 0.000 2.378 391 W HA -0.206 4.454 4.660 -0.000 0.000 0.313 391 W C 2.110 178.631 176.519 0.003 0.000 1.197 391 W CA 1.335 58.686 57.345 0.010 0.000 1.304 391 W CB -0.021 29.442 29.460 0.005 0.000 1.148 391 W HN 0.058 nan 8.180 nan 0.000 0.494 392 K N 0.529 120.904 120.400 -0.041 0.000 2.147 392 K HA -0.144 4.176 4.320 0.000 0.000 0.205 392 K C 1.959 178.459 176.600 -0.167 0.000 1.049 392 K CA 1.875 58.065 56.287 -0.161 0.000 0.936 392 K CB -0.481 32.017 32.500 -0.002 0.000 0.722 392 K HN 0.067 nan 8.250 nan 0.000 0.446 393 S N 0.188 115.833 115.700 -0.093 0.000 2.671 393 S HA 0.062 4.532 4.470 0.000 0.000 0.220 393 S C 0.339 174.876 174.600 -0.105 0.000 0.951 393 S CA -0.087 58.066 58.200 -0.077 0.000 0.932 393 S CB -0.075 63.109 63.200 -0.026 0.000 0.777 393 S HN 0.135 nan 8.310 nan 0.000 0.508 394 S N 0.310 115.901 115.700 -0.182 0.000 3.581 394 S HA -0.160 4.310 4.470 0.000 0.000 0.354 394 S C 0.895 175.451 174.600 -0.074 0.000 1.059 394 S CA 1.094 59.180 58.200 -0.190 0.000 1.060 394 S CB -2.384 60.703 63.200 -0.189 0.000 0.908 394 S HN 0.793 nan 8.310 nan 0.000 0.475 395 T N 0.269 114.818 114.554 -0.008 0.000 3.031 395 T HA 0.279 4.629 4.350 0.000 0.000 0.254 395 T C 0.795 175.616 174.700 0.202 0.000 1.060 395 T CA 0.588 62.733 62.100 0.075 0.000 1.135 395 T CB 0.161 69.060 68.868 0.052 0.000 0.896 395 T HN 0.510 nan 8.240 nan 0.000 0.472 396 I N 3.110 123.794 120.570 0.190 0.000 2.355 396 I HA 0.262 4.432 4.170 0.000 0.000 0.288 396 I C 0.436 176.702 176.117 0.248 0.000 0.999 396 I CA -0.810 60.656 61.300 0.276 0.000 1.163 396 I CB 1.600 39.761 38.000 0.267 0.000 1.316 396 I HN 0.149 nan 8.210 nan 0.000 0.454 397 T N 2.367 117.032 114.554 0.184 0.000 2.882 397 T HA 0.253 4.603 4.350 0.000 0.000 0.287 397 T C 1.581 176.439 174.700 0.263 0.000 1.014 397 T CA -0.829 61.366 62.100 0.158 0.000 1.049 397 T CB 1.641 70.544 68.868 0.059 0.000 1.001 397 T HN 0.369 nan 8.240 nan 0.000 0.525 398 V N 0.638 120.738 119.914 0.311 0.000 2.222 398 V HA -0.318 3.802 4.120 0.000 0.000 0.252 398 V C 2.604 178.787 176.094 0.148 0.000 1.060 398 V CA 2.291 64.756 62.300 0.276 0.000 1.027 398 V CB -1.578 30.377 31.823 0.221 0.000 0.644 398 V HN 1.019 nan 8.190 nan 0.000 0.448 399 D N -0.023 120.441 120.400 0.106 0.000 2.160 399 D HA -0.323 4.317 4.640 0.000 0.000 0.189 399 D C 2.027 178.376 176.300 0.081 0.000 1.003 399 D CA 2.272 56.310 54.000 0.064 0.000 0.846 399 D CB -0.828 39.998 40.800 0.042 0.000 0.949 399 D HN 0.506 nan 8.370 nan 0.000 0.446 400 Q N -0.292 119.580 119.800 0.120 0.000 2.061 400 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 400 Q C 2.341 178.469 176.000 0.212 0.000 0.984 400 Q CA 1.227 57.139 55.803 0.181 0.000 0.846 400 Q CB -0.643 28.220 28.738 0.209 0.000 0.902 400 Q HN 0.416 nan 8.270 nan 0.000 0.421 401 M N 0.955 120.679 119.600 0.207 0.000 2.065 401 M HA -0.205 4.275 4.480 0.000 0.000 0.259 401 M C 2.091 178.506 176.300 0.191 0.000 1.071 401 M CA 1.984 57.411 55.300 0.212 0.000 1.109 401 M CB -0.347 32.341 32.600 0.147 0.000 1.313 401 M HN 0.111 nan 8.290 nan 0.000 0.408 402 K N -0.654 119.792 120.400 0.076 0.000 2.032 402 K HA -0.278 4.042 4.320 0.000 0.000 0.209 402 K C 2.153 178.788 176.600 0.059 0.000 1.048 402 K CA 2.047 58.349 56.287 0.025 0.000 0.927 402 K CB -0.363 32.135 32.500 -0.003 0.000 0.712 402 K HN 0.232 nan 8.250 nan 0.000 0.441 403 R N 0.404 120.933 120.500 0.048 0.000 2.119 403 R HA -0.125 4.215 4.340 0.000 0.000 0.246 403 R C 2.193 178.521 176.300 0.046 0.000 1.146 403 R CA 2.288 58.383 56.100 -0.008 0.000 0.962 403 R CB -1.200 29.047 30.300 -0.087 0.000 0.863 403 R HN 0.444 nan 8.270 nan 0.000 0.442 404 G N -1.328 107.571 108.800 0.164 0.000 2.402 404 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 404 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 404 G C 1.084 176.027 174.900 0.071 0.000 1.162 404 G CA 0.809 46.025 45.100 0.193 0.000 0.777 404 G HN 0.397 nan 8.290 nan 0.000 0.539 405 Y N 1.132 121.358 120.300 -0.123 0.000 2.242 405 Y HA -0.016 4.534 4.550 -0.000 0.000 0.291 405 Y C 2.884 178.386 175.900 -0.664 0.000 1.137 405 Y CA 1.425 59.288 58.100 -0.394 0.000 1.181 405 Y CB -0.083 38.113 38.460 -0.441 0.000 0.989 405 Y HN 0.284 nan 8.280 nan 0.000 0.527 406 E N -0.202 119.861 120.200 -0.228 0.000 2.077 406 E HA -0.228 4.122 4.350 0.000 0.000 0.193 406 E C 2.244 178.829 176.600 -0.025 0.000 0.989 406 E CA 1.006 57.322 56.400 -0.141 0.000 0.800 406 E CB -0.178 29.512 29.700 -0.018 0.000 0.746 406 E HN 0.475 nan 8.360 nan 0.000 0.452 407 R N 0.441 120.947 120.500 0.010 0.000 2.103 407 R HA -0.192 4.148 4.340 0.000 0.000 0.234 407 R C 2.437 178.842 176.300 0.174 0.000 1.132 407 R CA 1.534 57.687 56.100 0.088 0.000 0.925 407 R CB -0.541 29.811 30.300 0.086 0.000 0.842 407 R HN 0.094 nan 8.270 nan 0.000 0.430 408 I N 0.056 120.722 120.570 0.161 0.000 2.113 408 I HA -0.381 3.789 4.170 0.000 0.000 0.242 408 I C 2.133 178.357 176.117 0.179 0.000 1.064 408 I CA 1.762 63.113 61.300 0.085 0.000 1.320 408 I CB -0.468 37.476 38.000 -0.093 0.000 1.028 408 I HN 0.266 nan 8.210 nan 0.000 0.406 409 Y N -0.477 119.863 120.300 0.067 0.000 2.193 409 Y HA -0.336 4.214 4.550 -0.000 0.000 0.285 409 Y C 2.465 178.399 175.900 0.057 0.000 1.166 409 Y CA 1.147 59.285 58.100 0.063 0.000 1.181 409 Y CB -0.543 37.969 38.460 0.088 0.000 0.976 409 Y HN 0.296 nan 8.280 nan 0.000 0.520 410 N N -0.102 118.730 118.700 0.220 0.000 2.300 410 N HA -0.110 4.630 4.740 0.000 0.000 0.179 410 N C 1.188 176.762 175.510 0.107 0.000 1.016 410 N CA 0.935 54.069 53.050 0.139 0.000 0.876 410 N CB 0.067 38.614 38.487 0.100 0.000 0.979 410 N HN 0.330 nan 8.380 nan 0.000 0.432 411 E N -0.680 119.587 120.200 0.111 0.000 2.476 411 E HA 0.050 4.400 4.350 0.000 0.000 0.199 411 E C 1.207 177.826 176.600 0.032 0.000 1.021 411 E CA -0.195 56.255 56.400 0.083 0.000 0.907 411 E CB 0.336 30.113 29.700 0.130 0.000 0.974 411 E HN 0.279 nan 8.360 nan 0.000 0.489 412 I N 2.197 122.771 120.570 0.007 0.000 2.264 412 I HA -0.181 3.989 4.170 0.000 0.000 0.248 412 I C -1.202 174.831 176.117 -0.140 0.000 1.111 412 I CA 1.433 62.650 61.300 -0.138 0.000 1.382 412 I CB -0.341 37.508 38.000 -0.252 0.000 1.060 412 I HN 0.013 nan 8.210 nan 0.000 0.418 413 P HA -0.082 nan 4.420 nan 0.000 0.220 413 P C 1.008 178.337 177.300 0.047 0.000 1.148 413 P CA 1.305 64.466 63.100 0.101 0.000 0.803 413 P CB -0.052 31.724 31.700 0.128 0.000 0.782 414 D N -0.567 119.846 120.400 0.021 0.000 2.106 414 D HA -0.028 4.612 4.640 0.000 0.000 0.203 414 D C 2.057 178.348 176.300 -0.014 0.000 0.977 414 D CA 0.848 54.855 54.000 0.012 0.000 0.844 414 D CB -0.750 40.062 40.800 0.020 0.000 1.002 414 D HN 0.129 nan 8.370 nan 0.000 0.461 415 I N 1.295 121.844 120.570 -0.036 0.000 2.236 415 I HA -0.332 3.838 4.170 0.000 0.000 0.249 415 I C 1.988 178.051 176.117 -0.090 0.000 1.102 415 I CA 1.049 62.307 61.300 -0.070 0.000 1.365 415 I CB -0.351 37.586 38.000 -0.106 0.000 1.051 415 I HN -0.037 nan 8.210 nan 0.000 0.420 416 N N 0.773 119.416 118.700 -0.096 0.000 2.443 416 N HA -0.111 4.629 4.740 0.000 0.000 0.184 416 N C 1.680 177.169 175.510 -0.036 0.000 1.037 416 N CA 0.888 53.895 53.050 -0.071 0.000 0.896 416 N CB -0.059 38.441 38.487 0.021 0.000 0.959 416 N HN 0.325 nan 8.380 nan 0.000 0.442 417 L N -0.537 120.672 121.223 -0.023 0.000 2.072 417 L HA -0.050 4.290 4.340 0.000 0.000 0.205 417 L C 1.098 177.945 176.870 -0.038 0.000 1.079 417 L CA 0.976 55.806 54.840 -0.017 0.000 0.752 417 L CB -0.230 41.826 42.059 -0.004 0.000 0.906 417 L HN 0.110 nan 8.230 nan 0.000 0.436 418 D N -1.009 119.363 120.400 -0.047 0.000 2.346 418 D HA 0.061 4.701 4.640 0.000 0.000 0.206 418 D C 0.276 176.525 176.300 -0.085 0.000 1.001 418 D CA 0.598 54.567 54.000 -0.051 0.000 0.871 418 D CB 0.843 41.622 40.800 -0.035 0.000 0.943 418 D HN 0.045 nan 8.370 nan 0.000 0.518 419 V N 2.858 122.700 119.914 -0.121 0.000 2.383 419 V HA 0.250 4.370 4.120 0.000 0.000 0.264 419 V C -2.307 173.610 176.094 -0.295 0.000 1.001 419 V CA -1.571 60.615 62.300 -0.191 0.000 0.828 419 V CB 1.626 33.373 31.823 -0.126 0.000 1.069 419 V HN -0.141 nan 8.190 nan 0.000 0.451 420 P HA 0.195 nan 4.420 nan 0.000 0.280 420 P C 0.562 177.414 177.300 -0.747 0.000 1.278 420 P CA 0.390 63.198 63.100 -0.487 0.000 0.787 420 P CB 0.234 31.669 31.700 -0.442 0.000 1.163 421 H N -3.967 115.139 119.070 0.060 0.000 4.581 421 H HA -0.198 4.358 4.556 0.000 0.000 0.115 421 H C 1.659 177.021 175.328 0.056 0.000 0.667 421 H CA 1.451 57.533 56.048 0.057 0.000 1.233 421 H CB -2.644 27.138 29.762 0.035 0.000 0.683 421 H HN 0.243 nan 8.280 nan 0.000 0.567 422 S N 0.416 116.134 115.700 0.029 0.000 2.401 422 S HA -0.257 4.213 4.470 0.000 0.000 0.236 422 S C 1.843 176.423 174.600 -0.033 0.000 1.058 422 S CA 2.184 60.347 58.200 -0.062 0.000 1.151 422 S CB -0.512 62.562 63.200 -0.211 0.000 1.049 422 S HN 0.542 nan 8.310 nan 0.000 0.432 423 Y N 1.682 122.006 120.300 0.041 0.000 2.181 423 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 423 Y C 3.087 179.028 175.900 0.069 0.000 1.146 423 Y CA 1.447 59.574 58.100 0.045 0.000 1.164 423 Y CB -0.469 38.006 38.460 0.025 0.000 0.982 423 Y HN 0.438 nan 8.280 nan 0.000 0.515 424 S N -1.031 114.811 115.700 0.236 0.000 2.383 424 S HA -0.144 4.326 4.470 0.000 0.000 0.227 424 S C 1.990 176.700 174.600 0.183 0.000 1.026 424 S CA 1.289 59.596 58.200 0.179 0.000 0.981 424 S CB -1.075 62.213 63.200 0.146 0.000 0.818 424 S HN 0.181 nan 8.310 nan 0.000 0.472 425 V N 2.122 122.147 119.914 0.185 0.000 2.358 425 V HA -0.053 4.067 4.120 0.000 0.000 0.246 425 V C 2.528 178.775 176.094 0.255 0.000 1.047 425 V CA 1.492 63.929 62.300 0.228 0.000 1.035 425 V CB -0.825 31.108 31.823 0.184 0.000 0.658 425 V HN 0.469 nan 8.190 nan 0.000 0.452 426 L N 0.984 122.306 121.223 0.165 0.000 1.989 426 L HA -0.226 4.114 4.340 0.000 0.000 0.211 426 L C 2.804 179.829 176.870 0.258 0.000 1.071 426 L CA 2.851 57.794 54.840 0.173 0.000 0.749 426 L CB -0.602 41.509 42.059 0.087 0.000 0.890 426 L HN 0.644 nan 8.230 nan 0.000 0.431 427 E N -0.869 119.459 120.200 0.213 0.000 2.204 427 E HA -0.232 4.118 4.350 0.000 0.000 0.194 427 E C 2.107 178.834 176.600 0.212 0.000 0.989 427 E CA 0.588 57.098 56.400 0.184 0.000 0.824 427 E CB -0.270 29.506 29.700 0.126 0.000 0.756 427 E HN 0.472 nan 8.360 nan 0.000 0.477 428 R N -0.217 120.443 120.500 0.267 0.000 2.075 428 R HA -0.077 4.263 4.340 0.000 0.000 0.232 428 R C 2.183 178.762 176.300 0.465 0.000 1.126 428 R CA 1.548 57.838 56.100 0.317 0.000 0.963 428 R CB -0.440 30.045 30.300 0.308 0.000 0.858 428 R HN 0.218 nan 8.270 nan 0.000 0.435 429 F N 1.130 121.293 119.950 0.354 0.000 2.113 429 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 429 F C 2.162 178.035 175.800 0.121 0.000 1.103 429 F CA 1.150 59.201 58.000 0.085 0.000 1.248 429 F CB -0.277 38.580 39.000 -0.239 0.000 0.999 429 F HN -0.287 nan 8.300 nan 0.000 0.475 430 V N 0.221 120.304 119.914 0.281 0.000 2.332 430 V HA -0.308 3.812 4.120 0.000 0.000 0.248 430 V C 2.321 178.484 176.094 0.116 0.000 1.055 430 V CA 2.259 64.700 62.300 0.235 0.000 1.038 430 V CB -0.649 31.359 31.823 0.308 0.000 0.651 430 V HN 0.321 nan 8.190 nan 0.000 0.450 431 E N 0.008 120.287 120.200 0.131 0.000 2.150 431 E HA -0.180 4.170 4.350 0.000 0.000 0.193 431 E C 2.198 178.878 176.600 0.132 0.000 0.985 431 E CA 1.146 57.627 56.400 0.136 0.000 0.814 431 E CB -0.143 29.630 29.700 0.122 0.000 0.752 431 E HN 0.556 nan 8.360 nan 0.000 0.466 432 E N -0.360 119.887 120.200 0.078 0.000 2.072 432 E HA -0.142 4.208 4.350 0.000 0.000 0.191 432 E C 2.261 178.810 176.600 -0.086 0.000 0.985 432 E CA 1.088 57.505 56.400 0.028 0.000 0.801 432 E CB -0.411 29.350 29.700 0.101 0.000 0.750 432 E HN 0.368 nan 8.360 nan 0.000 0.452 433 C N 0.653 119.830 119.300 -0.205 0.000 2.429 433 C HA -0.144 4.316 4.460 0.000 0.000 0.277 433 C C 2.521 177.432 174.990 -0.131 0.000 1.262 433 C CA 0.483 59.365 59.018 -0.227 0.000 1.733 433 C CB -1.247 26.337 27.740 -0.259 0.000 2.010 433 C HN 0.396 nan 8.230 nan 0.000 0.483 434 F N 1.586 121.432 119.950 -0.173 0.000 2.134 434 F HA -0.163 4.364 4.527 0.000 0.000 0.299 434 F C 2.452 178.191 175.800 -0.102 0.000 1.097 434 F CA 1.920 59.834 58.000 -0.144 0.000 1.264 434 F CB -0.528 38.414 39.000 -0.096 0.000 1.001 434 F HN 0.097 nan 8.300 nan 0.000 0.479 435 Q N 0.357 120.107 119.800 -0.083 0.000 2.364 435 Q HA 0.059 4.399 4.340 0.000 0.000 0.207 435 Q C 1.817 177.712 176.000 -0.175 0.000 0.970 435 Q CA 1.198 56.912 55.803 -0.147 0.000 0.888 435 Q CB -0.396 28.347 28.738 0.008 0.000 0.951 435 Q HN 0.468 nan 8.270 nan 0.000 0.469 436 A N -1.443 121.281 122.820 -0.160 0.000 2.275 436 A HA 0.432 4.752 4.320 0.000 0.000 0.212 436 A C 1.363 178.850 177.584 -0.162 0.000 1.201 436 A CA 0.593 52.554 52.037 -0.126 0.000 0.843 436 A CB -0.318 18.628 19.000 -0.090 0.000 0.873 436 A HN 0.400 nan 8.150 nan 0.000 0.492 437 G N 0.261 108.893 108.800 -0.280 0.000 2.176 437 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 437 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 437 G C 0.705 175.401 174.900 -0.340 0.000 1.024 437 G CA 0.615 45.542 45.100 -0.288 0.000 0.755 437 G HN 1.334 nan 8.290 nan 0.000 0.507 438 I N -1.769 118.505 120.570 -0.494 0.000 3.968 438 I HA 0.563 4.733 4.170 0.000 0.000 0.328 438 I C 0.887 176.391 176.117 -1.021 0.000 1.290 438 I CA -0.161 60.532 61.300 -1.011 0.000 1.163 438 I CB 0.130 37.730 38.000 -0.668 0.000 1.024 438 I HN 0.356 nan 8.210 nan 0.000 0.413 439 I N -0.717 119.502 120.570 -0.585 0.000 2.828 439 I HA 0.631 4.801 4.170 0.000 0.000 0.302 439 I C 0.197 176.210 176.117 -0.174 0.000 1.101 439 I CA -0.867 60.158 61.300 -0.457 0.000 1.031 439 I CB 2.093 39.799 38.000 -0.491 0.000 1.231 439 I HN 0.066 nan 8.210 nan 0.000 0.427 440 S N 2.852 118.481 115.700 -0.119 0.000 2.608 440 S HA 0.212 4.682 4.470 0.000 0.000 0.261 440 S C 0.853 175.548 174.600 0.158 0.000 1.314 440 S CA -0.353 57.864 58.200 0.029 0.000 0.992 440 S CB 1.191 64.391 63.200 -0.001 0.000 0.935 440 S HN 0.899 nan 8.310 nan 0.000 0.564 441 K N 0.092 120.618 120.400 0.210 0.000 2.147 441 K HA -0.183 4.137 4.320 0.000 0.000 0.205 441 K C 2.392 178.947 176.600 -0.075 0.000 1.049 441 K CA 1.445 57.772 56.287 0.068 0.000 0.936 441 K CB -0.266 32.296 32.500 0.104 0.000 0.722 441 K HN 0.786 nan 8.250 nan 0.000 0.446 442 Q N 0.514 120.306 119.800 -0.013 0.000 2.084 442 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 442 Q C 2.075 178.074 176.000 -0.000 0.000 0.978 442 Q CA 1.226 57.021 55.803 -0.013 0.000 0.844 442 Q CB 0.023 28.766 28.738 0.008 0.000 0.898 442 Q HN 0.364 nan 8.270 nan 0.000 0.426 443 L N 0.265 121.491 121.223 0.005 0.000 2.093 443 L HA -0.164 4.176 4.340 0.000 0.000 0.208 443 L C 2.865 179.791 176.870 0.093 0.000 1.085 443 L CA 0.760 55.646 54.840 0.076 0.000 0.755 443 L CB -0.437 41.580 42.059 -0.069 0.000 0.904 443 L HN 0.245 nan 8.230 nan 0.000 0.435 444 R N 0.584 121.044 120.500 -0.067 0.000 2.083 444 R HA -0.187 4.153 4.340 0.000 0.000 0.237 444 R C 1.595 177.793 176.300 -0.169 0.000 1.137 444 R CA 1.987 57.982 56.100 -0.176 0.000 0.951 444 R CB -0.436 29.509 30.300 -0.592 0.000 0.851 444 R HN 0.363 nan 8.270 nan 0.000 0.434 445 D N 0.339 120.634 120.400 -0.175 0.000 2.269 445 D HA -0.112 4.528 4.640 0.000 0.000 0.208 445 D C 1.599 177.831 176.300 -0.113 0.000 0.963 445 D CA 0.473 54.387 54.000 -0.142 0.000 0.864 445 D CB -0.014 40.713 40.800 -0.122 0.000 0.936 445 D HN 0.136 nan 8.370 nan 0.000 0.505 446 L N 0.413 121.587 121.223 -0.082 0.000 2.554 446 L HA 0.086 4.426 4.340 0.000 0.000 0.226 446 L C 0.506 177.132 176.870 -0.408 0.000 1.137 446 L CA 0.118 54.903 54.840 -0.092 0.000 0.863 446 L CB -0.021 42.097 42.059 0.098 0.000 0.985 446 L HN -0.019 nan 8.230 nan 0.000 0.451 447 C N 3.196 122.172 119.300 -0.539 0.000 2.651 447 C HA 0.246 4.706 4.460 0.000 0.000 0.410 447 C C -1.623 173.131 174.990 -0.395 0.000 1.372 447 C CA -1.721 56.794 59.018 -0.839 0.000 1.707 447 C CB -0.575 26.959 27.740 -0.344 0.000 2.501 447 C HN 0.269 nan 8.230 nan 0.000 0.598 448 P HA 0.157 nan 4.420 nan 0.000 0.271 448 P C 0.172 177.511 177.300 0.066 0.000 1.218 448 P CA 0.188 63.258 63.100 -0.050 0.000 0.780 448 P CB 1.065 32.820 31.700 0.091 0.000 0.901 449 S N 1.773 117.467 115.700 -0.010 0.000 2.506 449 S HA 0.197 4.667 4.470 0.000 0.000 0.219 449 S C 0.595 175.041 174.600 -0.256 0.000 1.031 449 S CA 0.174 58.346 58.200 -0.048 0.000 0.911 449 S CB -0.311 62.855 63.200 -0.057 0.000 0.812 449 S HN 0.726 nan 8.310 nan 0.000 0.497 450 R N 0.000 120.288 120.500 -0.354 0.000 2.786 450 R HA 0.000 4.340 4.340 0.000 0.000 0.208 450 R CA 0.000 55.777 56.100 -0.539 0.000 0.921 450 R CB 0.000 29.573 30.300 -1.211 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535