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 3hzf_1_A DATA FIRST_RESID 145 DATA SEQUENCE SHMEEMIRSL QQRPEPTPEE WDLIHIATEA HRSTNAQGSH WKQRRKFLPD DATA SEQUENCE DIGQSPIVSM PDGDKVDLEA FSEFTKIITP AITRVVDFAK KLPMFSELPX DATA SEQUENCE EDQIILLKGC CMEIMSLRAA VRYDPESDTL TLSGEMAVKR EQLKNGGLGV DATA SEQUENCE VSDAIFELGK SLSAFNLDDT EVALLQAVLL MSTDRSGLLX VDKIEKSQEA DATA SEQUENCE YLLAFEHYVN HRKHNIPHFW PKLLMKVTDL RMIGAXHASR FLHMKVEXPT DATA SEQUENCE ELFPPLFLEV FED 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 145 S HA 0.000 nan 4.470 nan 0.000 0.327 145 S C 0.000 174.575 174.600 -0.042 0.000 1.055 145 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 145 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 146 H N 3.493 122.561 119.070 -0.003 0.000 2.387 146 H HA 0.026 4.641 4.556 0.098 0.000 0.299 146 H C 2.006 177.331 175.328 -0.005 0.000 1.099 146 H CA 2.716 58.762 56.048 -0.003 0.000 1.315 146 H CB 0.052 29.815 29.762 0.003 0.000 1.380 146 H HN 0.571 nan 8.280 nan 0.000 0.513 147 M N -0.069 119.600 119.600 0.115 0.000 2.175 147 M HA -0.140 4.398 4.480 0.098 0.000 0.264 147 M C 1.749 178.068 176.300 0.032 0.000 1.063 147 M CA 1.489 56.826 55.300 0.062 0.000 1.119 147 M CB 0.066 32.692 32.600 0.045 0.000 1.377 147 M HN 0.408 nan 8.290 nan 0.000 0.415 148 E N 0.010 120.221 120.200 0.018 0.000 2.046 148 E HA -0.175 4.234 4.350 0.098 0.000 0.190 148 E C 1.775 178.370 176.600 -0.009 0.000 0.982 148 E CA 0.931 57.331 56.400 0.000 0.000 0.800 148 E CB -0.241 29.454 29.700 -0.008 0.000 0.756 148 E HN 0.541 nan 8.360 nan 0.000 0.449 149 E N 0.691 120.876 120.200 -0.024 0.000 2.114 149 E HA -0.251 4.157 4.350 0.098 0.000 0.199 149 E C 2.078 178.673 176.600 -0.010 0.000 1.008 149 E CA 1.447 57.827 56.400 -0.033 0.000 0.810 149 E CB -0.129 29.530 29.700 -0.068 0.000 0.739 149 E HN 0.217 nan 8.360 nan 0.000 0.456 150 M N -0.118 119.487 119.600 0.009 0.000 2.099 150 M HA -0.155 4.384 4.480 0.098 0.000 0.262 150 M C 2.158 178.464 176.300 0.010 0.000 1.067 150 M CA 1.308 56.617 55.300 0.016 0.000 1.124 150 M CB -0.019 32.599 32.600 0.030 0.000 1.353 150 M HN 0.085 nan 8.290 nan 0.000 0.410 151 I N -0.784 119.791 120.570 0.009 0.000 2.163 151 I HA -0.284 3.945 4.170 0.098 0.000 0.240 151 I C 2.483 178.602 176.117 0.003 0.000 1.081 151 I CA 1.314 62.618 61.300 0.006 0.000 1.353 151 I CB -0.317 37.686 38.000 0.006 0.000 1.054 151 I HN 0.178 nan 8.210 nan 0.000 0.407 152 R N 0.639 121.138 120.500 -0.001 0.000 2.148 152 R HA -0.041 4.357 4.340 0.098 0.000 0.227 152 R C 1.179 177.477 176.300 -0.003 0.000 1.103 152 R CA 0.762 56.860 56.100 -0.004 0.000 0.983 152 R CB -0.236 30.058 30.300 -0.010 0.000 0.874 152 R HN 0.479 nan 8.270 nan 0.000 0.451 153 S N -0.305 115.394 115.700 -0.002 0.000 2.614 153 S HA 0.065 4.594 4.470 0.098 0.000 0.265 153 S C 1.007 175.611 174.600 0.006 0.000 1.303 153 S CA -0.766 57.434 58.200 -0.000 0.000 1.000 153 S CB 1.300 64.499 63.200 -0.002 0.000 0.935 153 S HN 0.030 nan 8.310 nan 0.000 0.551 154 L N 0.192 121.421 121.223 0.010 0.000 2.116 154 L HA 0.319 4.718 4.340 0.098 0.000 0.200 154 L C 0.905 177.787 176.870 0.019 0.000 1.084 154 L CA 1.794 56.644 54.840 0.016 0.000 0.766 154 L CB -0.875 41.196 42.059 0.021 0.000 0.930 154 L HN 0.989 nan 8.230 nan 0.000 0.453 155 Q N -0.968 118.846 119.800 0.024 0.000 3.105 155 Q HA 0.323 4.721 4.340 0.098 0.000 0.280 155 Q C -0.848 175.161 176.000 0.015 0.000 1.042 155 Q CA -0.497 55.319 55.803 0.022 0.000 0.857 155 Q CB 0.486 29.240 28.738 0.028 0.000 1.468 155 Q HN 0.226 nan 8.270 nan 0.000 0.494 156 Q N 0.190 119.997 119.800 0.013 0.000 2.259 156 Q HA 0.488 4.886 4.340 0.098 0.000 0.246 156 Q C -0.946 175.053 176.000 -0.003 0.000 0.920 156 Q CA -0.082 55.723 55.803 0.004 0.000 0.895 156 Q CB 0.883 29.621 28.738 -0.000 0.000 1.220 156 Q HN 0.388 nan 8.270 nan 0.000 0.439 157 R N 3.999 124.491 120.500 -0.014 0.000 2.585 157 R HA 0.350 4.748 4.340 0.098 0.000 0.278 157 R C -2.548 173.718 176.300 -0.057 0.000 1.663 157 R CA -1.861 54.224 56.100 -0.026 0.000 1.592 157 R CB 0.690 30.981 30.300 -0.016 0.000 1.200 157 R HN 0.529 nan 8.270 nan 0.000 0.611 158 P HA 0.112 nan 4.420 nan 0.000 0.276 158 P C -0.091 177.014 177.300 -0.325 0.000 1.230 158 P CA -0.056 62.884 63.100 -0.267 0.000 0.776 158 P CB 1.039 32.450 31.700 -0.481 0.000 0.888 159 E N 3.594 123.688 120.200 -0.177 0.000 2.280 159 E HA 0.339 4.748 4.350 0.098 0.000 0.261 159 E C -2.272 174.234 176.600 -0.156 0.000 1.088 159 E CA -2.098 54.266 56.400 -0.060 0.000 0.915 159 E CB -0.334 29.460 29.700 0.157 0.000 1.141 159 E HN 0.331 nan 8.360 nan 0.000 0.433 160 P HA -0.028 nan 4.420 nan 0.000 0.269 160 P C -0.333 176.888 177.300 -0.131 0.000 1.209 160 P CA 0.070 62.965 63.100 -0.341 0.000 0.776 160 P CB 0.352 31.349 31.700 -1.172 0.000 0.876 161 T N 0.278 114.802 114.554 -0.050 0.000 2.849 161 T HA 0.251 4.659 4.350 0.098 0.000 0.284 161 T C -1.849 172.937 174.700 0.143 0.000 1.004 161 T CA -1.778 60.352 62.100 0.051 0.000 1.021 161 T CB 0.180 69.068 68.868 0.034 0.000 1.013 161 T HN 0.135 nan 8.240 nan 0.000 0.527 162 P HA -0.142 nan 4.420 nan 0.000 0.216 162 P C 1.470 178.872 177.300 0.171 0.000 1.157 162 P CA 1.220 64.458 63.100 0.230 0.000 0.880 162 P CB 0.060 31.841 31.700 0.136 0.000 0.791 163 E N -0.289 119.964 120.200 0.089 0.000 2.118 163 E HA -0.241 4.168 4.350 0.098 0.000 0.195 163 E C 1.809 178.417 176.600 0.014 0.000 0.992 163 E CA 1.193 57.620 56.400 0.046 0.000 0.804 163 E CB -0.151 29.558 29.700 0.016 0.000 0.741 163 E HN 0.327 nan 8.360 nan 0.000 0.458 164 E N -0.669 119.521 120.200 -0.017 0.000 2.072 164 E HA -0.157 4.251 4.350 0.098 0.000 0.190 164 E C 1.692 178.213 176.600 -0.132 0.000 0.982 164 E CA 0.893 57.228 56.400 -0.108 0.000 0.803 164 E CB -0.172 29.439 29.700 -0.148 0.000 0.755 164 E HN 0.406 nan 8.360 nan 0.000 0.453 165 W N 1.643 122.908 121.300 -0.058 0.000 2.350 165 W HA -0.180 4.538 4.660 0.096 0.000 0.289 165 W C 1.845 178.261 176.519 -0.172 0.000 1.215 165 W CA 0.585 57.827 57.345 -0.172 0.000 1.236 165 W CB 0.087 29.503 29.460 -0.073 0.000 1.130 165 W HN 0.078 nan 8.180 nan 0.000 0.541 166 D N -0.230 120.306 120.400 0.227 0.000 2.117 166 D HA -0.157 4.542 4.640 0.098 0.000 0.198 166 D C 2.076 178.442 176.300 0.111 0.000 0.982 166 D CA 1.143 55.272 54.000 0.215 0.000 0.828 166 D CB -0.707 40.177 40.800 0.140 0.000 0.967 166 D HN 0.096 nan 8.370 nan 0.000 0.464 167 L N 0.941 122.174 121.223 0.017 0.000 2.046 167 L HA -0.120 4.279 4.340 0.098 0.000 0.208 167 L C 2.178 179.048 176.870 0.001 0.000 1.077 167 L CA 1.331 56.150 54.840 -0.035 0.000 0.747 167 L CB -0.419 41.545 42.059 -0.158 0.000 0.896 167 L HN -0.025 nan 8.230 nan 0.000 0.432 168 I N -1.121 119.400 120.570 -0.082 0.000 2.179 168 I HA -0.350 3.878 4.170 0.098 0.000 0.242 168 I C 2.361 178.448 176.117 -0.050 0.000 1.088 168 I CA 1.691 62.901 61.300 -0.149 0.000 1.357 168 I CB -0.510 37.278 38.000 -0.353 0.000 1.051 168 I HN 0.387 nan 8.210 nan 0.000 0.409 169 H N 0.371 119.522 119.070 0.134 0.000 2.321 169 H HA -0.143 4.471 4.556 0.097 0.000 0.300 169 H C 2.311 177.687 175.328 0.079 0.000 1.087 169 H CA 1.659 57.777 56.048 0.117 0.000 1.319 169 H CB -0.135 29.700 29.762 0.122 0.000 1.379 169 H HN 0.221 nan 8.280 nan 0.000 0.501 170 I N 0.711 121.394 120.570 0.188 0.000 2.208 170 I HA -0.312 3.917 4.170 0.098 0.000 0.245 170 I C 2.678 178.849 176.117 0.090 0.000 1.097 170 I CA 1.087 62.456 61.300 0.114 0.000 1.363 170 I CB -0.277 37.772 38.000 0.082 0.000 1.051 170 I HN 0.354 nan 8.210 nan 0.000 0.413 171 A N -0.017 122.864 122.820 0.101 0.000 1.873 171 A HA -0.187 4.192 4.320 0.098 0.000 0.215 171 A C 2.400 180.084 177.584 0.166 0.000 1.186 171 A CA 2.350 54.450 52.037 0.105 0.000 0.616 171 A CB -1.116 17.958 19.000 0.123 0.000 0.823 171 A HN 0.380 nan 8.150 nan 0.000 0.442 172 T N -0.334 114.293 114.554 0.122 0.000 2.684 172 T HA -0.137 4.272 4.350 0.098 0.000 0.267 172 T C 1.913 176.712 174.700 0.164 0.000 1.036 172 T CA 1.475 63.659 62.100 0.140 0.000 1.148 172 T CB -0.233 68.703 68.868 0.113 0.000 0.863 172 T HN 0.425 nan 8.240 nan 0.000 0.436 173 E N 0.837 121.118 120.200 0.135 0.000 2.150 173 E HA -0.016 4.393 4.350 0.098 0.000 0.193 173 E C 2.446 179.102 176.600 0.093 0.000 0.985 173 E CA 0.900 57.357 56.400 0.095 0.000 0.814 173 E CB -0.309 29.434 29.700 0.073 0.000 0.752 173 E HN 0.451 nan 8.360 nan 0.000 0.466 174 A N 0.592 123.483 122.820 0.118 0.000 1.859 174 A HA -0.265 4.113 4.320 0.098 0.000 0.217 174 A C 2.111 179.875 177.584 0.301 0.000 1.198 174 A CA 2.223 54.336 52.037 0.126 0.000 0.629 174 A CB -1.054 17.920 19.000 -0.043 0.000 0.830 174 A HN 0.435 nan 8.150 nan 0.000 0.446 175 H N -0.399 118.875 119.070 0.340 0.000 2.319 175 H HA -0.072 4.542 4.556 0.096 0.000 0.299 175 H C 2.225 177.568 175.328 0.026 0.000 1.092 175 H CA 2.116 58.255 56.048 0.152 0.000 1.302 175 H CB -0.188 29.573 29.762 -0.002 0.000 1.373 175 H HN 0.411 nan 8.280 nan 0.000 0.497 176 R N -0.176 120.228 120.500 -0.161 0.000 2.096 176 R HA -0.129 4.270 4.340 0.098 0.000 0.240 176 R C 2.531 178.732 176.300 -0.165 0.000 1.139 176 R CA 1.715 57.691 56.100 -0.207 0.000 0.952 176 R CB -0.434 29.836 30.300 -0.050 0.000 0.854 176 R HN 0.557 nan 8.270 nan 0.000 0.436 177 S N -0.477 115.178 115.700 -0.076 0.000 2.561 177 S HA -0.049 4.480 4.470 0.098 0.000 0.225 177 S C 1.415 175.969 174.600 -0.076 0.000 0.977 177 S CA 1.106 59.270 58.200 -0.060 0.000 0.926 177 S CB 0.110 63.303 63.200 -0.012 0.000 0.769 177 S HN 0.418 nan 8.310 nan 0.000 0.533 178 T N -2.591 111.909 114.554 -0.091 0.000 3.231 178 T HA 0.353 4.762 4.350 0.098 0.000 0.292 178 T C 0.718 175.321 174.700 -0.161 0.000 1.001 178 T CA -0.440 61.610 62.100 -0.084 0.000 0.920 178 T CB -0.249 68.630 68.868 0.019 0.000 1.140 178 T HN 0.212 nan 8.240 nan 0.000 0.525 179 N N 2.015 120.559 118.700 -0.259 0.000 2.336 179 N HA 0.324 5.123 4.740 0.098 0.000 0.189 179 N C 0.910 176.267 175.510 -0.255 0.000 1.113 179 N CA 0.401 53.257 53.050 -0.324 0.000 0.858 179 N CB -0.191 38.000 38.487 -0.494 0.000 0.970 179 N HN 0.665 nan 8.380 nan 0.000 0.471 180 A N 0.734 123.396 122.820 -0.264 0.000 1.999 180 A HA -0.247 4.132 4.320 0.098 0.000 0.261 180 A C 1.505 178.938 177.584 -0.253 0.000 1.316 180 A CA 0.681 52.532 52.037 -0.311 0.000 0.752 180 A CB -1.249 17.570 19.000 -0.301 0.000 1.166 180 A HN 0.435 nan 8.150 nan 0.000 0.311 181 Q N 0.279 119.942 119.800 -0.229 0.000 1.891 181 Q HA -0.052 4.347 4.340 0.098 0.000 0.214 181 Q C 1.742 177.663 176.000 -0.132 0.000 0.995 181 Q CA 2.790 58.485 55.803 -0.180 0.000 0.866 181 Q CB -0.181 28.471 28.738 -0.142 0.000 0.931 181 Q HN 1.564 nan 8.270 nan 0.000 0.422 182 G N -0.566 108.174 108.800 -0.100 0.000 4.406 182 G HA2 0.010 4.029 3.960 0.098 0.000 0.212 182 G HA3 0.010 4.029 3.960 0.098 0.000 0.212 182 G C -0.189 174.690 174.900 -0.035 0.000 0.941 182 G CA 0.254 45.314 45.100 -0.066 0.000 0.821 182 G HN 0.290 nan 8.290 nan 0.000 0.429 183 S N -0.080 115.597 115.700 -0.040 0.000 2.550 183 S HA 0.054 4.582 4.470 0.098 0.000 0.285 183 S C 1.705 176.370 174.600 0.108 0.000 1.326 183 S CA 0.145 58.365 58.200 0.033 0.000 1.037 183 S CB 0.149 63.353 63.200 0.007 0.000 0.838 183 S HN 0.388 nan 8.310 nan 0.000 0.519 184 H N 1.296 120.393 119.070 0.045 0.000 2.153 184 H HA -0.282 4.333 4.556 0.098 0.000 0.230 184 H C 1.789 177.196 175.328 0.132 0.000 1.121 184 H CA 3.053 59.152 56.048 0.085 0.000 1.439 184 H CB -0.582 29.250 29.762 0.117 0.000 1.749 184 H HN 0.948 nan 8.280 nan 0.000 0.752 185 W N 2.143 123.519 121.300 0.128 0.000 2.392 185 W HA -0.098 4.622 4.660 0.099 0.000 0.279 185 W C 2.137 178.657 176.519 0.002 0.000 1.225 185 W CA 1.280 58.657 57.345 0.053 0.000 1.233 185 W CB -0.305 29.190 29.460 0.057 0.000 1.122 185 W HN 0.022 nan 8.180 nan 0.000 0.561 186 K N -0.007 120.332 120.400 -0.101 0.000 2.166 186 K HA -0.023 4.356 4.320 0.098 0.000 0.201 186 K C 1.996 178.544 176.600 -0.087 0.000 1.052 186 K CA 0.941 57.109 56.287 -0.199 0.000 0.969 186 K CB -0.419 31.878 32.500 -0.338 0.000 0.761 186 K HN -0.064 nan 8.250 nan 0.000 0.459 187 Q N 0.843 120.607 119.800 -0.059 0.000 2.591 187 Q HA -0.060 4.339 4.340 0.098 0.000 0.219 187 Q C -0.205 175.762 176.000 -0.056 0.000 0.981 187 Q CA 0.581 56.346 55.803 -0.062 0.000 0.945 187 Q CB 0.071 28.778 28.738 -0.053 0.000 0.985 187 Q HN 0.013 nan 8.270 nan 0.000 0.542 188 R N 1.791 122.277 120.500 -0.023 0.000 2.408 188 R HA 0.174 4.573 4.340 0.098 0.000 0.308 188 R C -0.241 176.038 176.300 -0.035 0.000 1.210 188 R CA -0.189 55.899 56.100 -0.020 0.000 1.115 188 R CB 0.013 30.325 30.300 0.020 0.000 1.127 188 R HN 0.171 nan 8.270 nan 0.000 0.523 189 R N 0.455 120.904 120.500 -0.086 0.000 2.549 189 R HA 0.340 4.738 4.340 0.098 0.000 0.291 189 R C -1.240 174.942 176.300 -0.197 0.000 1.164 189 R CA -0.719 55.311 56.100 -0.117 0.000 0.973 189 R CB 0.905 31.125 30.300 -0.132 0.000 1.210 189 R HN 0.072 nan 8.270 nan 0.000 0.422 190 K N 3.124 123.433 120.400 -0.152 0.000 2.118 190 K HA 0.436 4.815 4.320 0.098 0.000 0.254 190 K C -0.710 175.788 176.600 -0.170 0.000 0.961 190 K CA -0.738 55.444 56.287 -0.176 0.000 0.876 190 K CB 1.137 33.611 32.500 -0.043 0.000 1.077 190 K HN 0.262 nan 8.250 nan 0.000 0.440 191 F N 1.302 121.264 119.950 0.021 0.000 2.553 191 F HA -0.006 4.577 4.527 0.094 0.000 0.356 191 F C 0.759 176.584 175.800 0.042 0.000 1.142 191 F CA -0.586 57.434 58.000 0.034 0.000 1.322 191 F CB 0.250 39.267 39.000 0.029 0.000 1.126 191 F HN 0.290 nan 8.300 nan 0.000 0.599 192 L N 6.043 127.422 121.223 0.261 0.000 2.477 192 L HA 0.266 4.664 4.340 0.098 0.000 0.272 192 L C -2.286 174.673 176.870 0.149 0.000 1.157 192 L CA -1.618 53.327 54.840 0.174 0.000 0.889 192 L CB -0.139 42.037 42.059 0.194 0.000 1.158 192 L HN 0.260 nan 8.230 nan 0.000 0.473 193 P HA 0.002 nan 4.420 nan 0.000 0.262 193 P C -0.205 177.122 177.300 0.045 0.000 1.182 193 P CA 0.064 63.206 63.100 0.070 0.000 0.761 193 P CB 0.436 32.163 31.700 0.044 0.000 0.795 194 D N 2.577 122.995 120.400 0.029 0.000 2.221 194 D HA -0.186 4.512 4.640 0.098 0.000 0.204 194 D C 0.980 177.285 176.300 0.009 0.000 0.982 194 D CA 1.291 55.299 54.000 0.012 0.000 0.857 194 D CB -0.561 40.232 40.800 -0.011 0.000 0.934 194 D HN 0.507 nan 8.370 nan 0.000 0.475 195 D N 0.564 120.968 120.400 0.007 0.000 2.378 195 D HA -0.085 4.614 4.640 0.098 0.000 0.222 195 D C 0.757 177.056 176.300 -0.002 0.000 0.980 195 D CA 0.099 54.101 54.000 0.002 0.000 0.907 195 D CB -0.372 40.428 40.800 0.001 0.000 0.899 195 D HN 0.266 nan 8.370 nan 0.000 0.527 196 I N -0.178 120.391 120.570 -0.002 0.000 2.353 196 I HA 0.439 4.667 4.170 0.098 0.000 0.293 196 I C 1.337 177.447 176.117 -0.011 0.000 0.992 196 I CA -0.114 61.173 61.300 -0.022 0.000 1.268 196 I CB 1.640 39.612 38.000 -0.046 0.000 1.387 196 I HN 0.182 nan 8.210 nan 0.000 0.478 197 G N 4.325 113.114 108.800 -0.018 0.000 2.144 197 G HA2 -0.249 3.770 3.960 0.098 0.000 0.218 197 G HA3 -0.249 3.770 3.960 0.098 0.000 0.218 197 G C 0.437 175.355 174.900 0.029 0.000 0.988 197 G CA 0.384 45.493 45.100 0.015 0.000 0.659 197 G HN 0.747 nan 8.290 nan 0.000 0.522 198 Q N -0.670 119.138 119.800 0.014 0.000 2.281 198 Q HA 0.508 4.907 4.340 0.098 0.000 0.215 198 Q C 0.974 176.980 176.000 0.010 0.000 0.867 198 Q CA 0.785 56.595 55.803 0.012 0.000 0.940 198 Q CB 0.558 29.299 28.738 0.006 0.000 1.111 198 Q HN 0.282 nan 8.270 nan 0.000 0.513 199 S N 3.073 118.778 115.700 0.009 0.000 2.460 199 S HA 0.291 4.819 4.470 0.098 0.000 0.211 199 S C -2.493 172.114 174.600 0.010 0.000 1.312 199 S CA -1.030 57.174 58.200 0.006 0.000 1.256 199 S CB 0.378 63.579 63.200 0.002 0.000 1.086 199 S HN 0.230 nan 8.310 nan 0.000 0.507 200 P HA 0.236 nan 4.420 nan 0.000 0.271 200 P C 0.433 177.738 177.300 0.009 0.000 1.226 200 P CA -0.112 63.001 63.100 0.021 0.000 0.765 200 P CB 0.563 32.281 31.700 0.030 0.000 0.835 201 I N -0.108 120.463 120.570 0.002 0.000 5.157 201 I HA 0.149 4.378 4.170 0.098 0.000 0.350 201 I C -0.212 175.897 176.117 -0.014 0.000 1.233 201 I CA -0.227 61.070 61.300 -0.005 0.000 1.476 201 I CB 0.444 38.441 38.000 -0.005 0.000 1.619 201 I HN -0.170 nan 8.210 nan 0.000 0.557 202 V N 3.443 123.344 119.914 -0.021 0.000 2.439 202 V HA 0.234 4.413 4.120 0.098 0.000 0.271 202 V C 0.652 176.727 176.094 -0.032 0.000 1.040 202 V CA 0.080 62.359 62.300 -0.035 0.000 1.002 202 V CB 0.707 32.495 31.823 -0.059 0.000 1.000 202 V HN 0.299 nan 8.190 nan 0.000 0.477 203 S N 7.091 122.771 115.700 -0.032 0.000 2.533 203 S HA 0.402 4.930 4.470 0.098 0.000 0.282 203 S C -0.007 174.568 174.600 -0.043 0.000 1.304 203 S CA -0.258 57.923 58.200 -0.032 0.000 1.063 203 S CB 0.262 63.442 63.200 -0.035 0.000 0.881 203 S HN 0.561 nan 8.310 nan 0.000 0.493 204 M N 3.684 123.264 119.600 -0.033 0.000 2.508 204 M HA 0.327 4.866 4.480 0.098 0.000 0.327 204 M C -1.831 174.428 176.300 -0.068 0.000 1.160 204 M CA -2.533 52.742 55.300 -0.042 0.000 0.980 204 M CB 0.837 33.444 32.600 0.010 0.000 1.693 204 M HN 0.220 nan 8.290 nan 0.000 0.452 205 P HA -0.190 nan 4.420 nan 0.000 0.217 205 P C 0.466 177.722 177.300 -0.074 0.000 1.148 205 P CA 1.503 64.491 63.100 -0.187 0.000 0.834 205 P CB -0.055 31.364 31.700 -0.468 0.000 0.783 206 D N -2.256 118.139 120.400 -0.008 0.000 2.340 206 D HA 0.104 4.803 4.640 0.098 0.000 0.220 206 D C 1.438 177.746 176.300 0.014 0.000 1.039 206 D CA 0.584 54.600 54.000 0.026 0.000 0.866 206 D CB -0.793 40.049 40.800 0.071 0.000 0.913 206 D HN 0.237 nan 8.370 nan 0.000 0.523 207 G N 0.003 108.803 108.800 0.000 0.000 2.217 207 G HA2 -0.262 3.756 3.960 0.098 0.000 0.246 207 G HA3 -0.262 3.756 3.960 0.098 0.000 0.246 207 G C -0.100 174.804 174.900 0.008 0.000 0.990 207 G CA 0.048 45.148 45.100 -0.001 0.000 0.627 207 G HN 0.403 nan 8.290 nan 0.000 0.522 208 D N 2.033 122.444 120.400 0.020 0.000 2.483 208 D HA 0.424 5.122 4.640 0.098 0.000 0.220 208 D C 0.990 177.308 176.300 0.030 0.000 1.173 208 D CA 0.005 54.022 54.000 0.029 0.000 0.964 208 D CB 0.224 41.050 40.800 0.043 0.000 1.046 208 D HN 0.421 nan 8.370 nan 0.000 0.517 209 K N 0.102 120.513 120.400 0.019 0.000 2.508 209 K HA 0.096 4.475 4.320 0.098 0.000 0.273 209 K C -0.198 176.420 176.600 0.030 0.000 0.964 209 K CA 0.122 56.417 56.287 0.014 0.000 0.948 209 K CB 0.701 33.205 32.500 0.007 0.000 0.917 209 K HN 0.073 nan 8.250 nan 0.000 0.512 210 V N 2.346 122.269 119.914 0.016 0.000 2.417 210 V HA 0.048 4.227 4.120 0.098 0.000 0.291 210 V C -0.352 175.756 176.094 0.023 0.000 1.024 210 V CA -0.795 61.522 62.300 0.029 0.000 0.861 210 V CB 1.617 33.423 31.823 -0.027 0.000 0.985 210 V HN 0.723 nan 8.190 nan 0.000 0.436 211 D N 3.530 123.964 120.400 0.056 0.000 2.325 211 D HA 0.107 4.806 4.640 0.098 0.000 0.251 211 D C 0.681 177.013 176.300 0.054 0.000 1.196 211 D CA -0.237 53.786 54.000 0.040 0.000 0.866 211 D CB 1.665 42.487 40.800 0.037 0.000 1.101 211 D HN 0.329 nan 8.370 nan 0.000 0.476 212 L N 4.685 125.924 121.223 0.027 0.000 2.017 212 L HA -0.102 4.297 4.340 0.098 0.000 0.208 212 L C 2.174 179.084 176.870 0.067 0.000 1.073 212 L CA 1.735 56.599 54.840 0.041 0.000 0.745 212 L CB -0.617 41.449 42.059 0.011 0.000 0.894 212 L HN 0.619 nan 8.230 nan 0.000 0.432 213 E N -0.969 119.238 120.200 0.012 0.000 2.077 213 E HA -0.230 4.178 4.350 0.098 0.000 0.193 213 E C 2.062 178.600 176.600 -0.102 0.000 0.989 213 E CA 1.145 57.529 56.400 -0.027 0.000 0.800 213 E CB -0.051 29.628 29.700 -0.035 0.000 0.746 213 E HN 0.524 nan 8.360 nan 0.000 0.452 214 A N 0.561 123.300 122.820 -0.135 0.000 1.898 214 A HA -0.147 4.232 4.320 0.098 0.000 0.216 214 A C 1.966 179.215 177.584 -0.558 0.000 1.181 214 A CA 1.078 52.881 52.037 -0.390 0.000 0.620 214 A CB -0.873 17.960 19.000 -0.277 0.000 0.819 214 A HN 0.486 nan 8.150 nan 0.000 0.442 215 F N 1.098 120.882 119.950 -0.277 0.000 2.065 215 F HA -0.249 4.337 4.527 0.097 0.000 0.298 215 F C 2.809 178.514 175.800 -0.159 0.000 1.112 215 F CA 2.130 60.051 58.000 -0.131 0.000 1.212 215 F CB -0.509 38.464 39.000 -0.044 0.000 0.975 215 F HN 0.258 nan 8.300 nan 0.000 0.476 216 S N -0.137 115.550 115.700 -0.021 0.000 2.359 216 S HA -0.222 4.306 4.470 0.098 0.000 0.224 216 S C 2.023 176.504 174.600 -0.197 0.000 1.035 216 S CA 1.636 59.786 58.200 -0.084 0.000 1.018 216 S CB -0.538 62.670 63.200 0.013 0.000 0.876 216 S HN 0.494 nan 8.310 nan 0.000 0.448 217 E N 0.360 120.402 120.200 -0.264 0.000 2.209 217 E HA -0.092 4.317 4.350 0.098 0.000 0.196 217 E C 1.713 178.201 176.600 -0.187 0.000 0.993 217 E CA 1.067 57.315 56.400 -0.253 0.000 0.819 217 E CB -0.430 29.076 29.700 -0.323 0.000 0.745 217 E HN 0.763 nan 8.360 nan 0.000 0.477 218 F N 0.775 120.591 119.950 -0.222 0.000 2.179 218 F HA -0.122 4.463 4.527 0.098 0.000 0.292 218 F C 2.815 178.372 175.800 -0.405 0.000 1.089 218 F CA 1.007 58.834 58.000 -0.288 0.000 1.295 218 F CB -0.526 38.287 39.000 -0.312 0.000 1.041 218 F HN 0.042 nan 8.300 nan 0.000 0.487 219 T N -0.972 113.331 114.554 -0.419 0.000 2.737 219 T HA -0.244 4.164 4.350 0.098 0.000 0.269 219 T C 1.619 176.200 174.700 -0.199 0.000 1.040 219 T CA 1.372 63.204 62.100 -0.447 0.000 1.142 219 T CB -0.576 68.002 68.868 -0.484 0.000 0.861 219 T HN 0.210 nan 8.240 nan 0.000 0.456 220 K N 0.969 121.287 120.400 -0.137 0.000 2.360 220 K HA 0.073 4.451 4.320 0.098 0.000 0.201 220 K C 1.894 178.470 176.600 -0.041 0.000 1.046 220 K CA 1.435 57.685 56.287 -0.062 0.000 0.945 220 K CB -0.343 32.129 32.500 -0.045 0.000 0.750 220 K HN 0.765 nan 8.250 nan 0.000 0.464 221 I N -3.575 116.965 120.570 -0.050 0.000 4.154 221 I HA 0.167 4.395 4.170 0.098 0.000 0.334 221 I C 1.447 177.529 176.117 -0.058 0.000 1.371 221 I CA -0.105 61.176 61.300 -0.031 0.000 1.110 221 I CB 0.265 38.264 38.000 -0.002 0.000 1.085 221 I HN -0.117 nan 8.210 nan 0.000 0.398 222 I N 1.168 121.676 120.570 -0.103 0.000 2.584 222 I HA -0.137 4.092 4.170 0.098 0.000 0.255 222 I C 2.149 178.228 176.117 -0.063 0.000 1.145 222 I CA 1.172 62.394 61.300 -0.129 0.000 1.462 222 I CB 0.184 38.015 38.000 -0.282 0.000 1.102 222 I HN 0.217 nan 8.210 nan 0.000 0.433 223 T N 2.074 116.611 114.554 -0.028 0.000 2.684 223 T HA -0.096 4.312 4.350 0.098 0.000 0.267 223 T C -0.611 174.088 174.700 -0.002 0.000 1.036 223 T CA 1.870 63.976 62.100 0.011 0.000 1.148 223 T CB -1.185 67.704 68.868 0.036 0.000 0.863 223 T HN 0.310 nan 8.240 nan 0.000 0.436 224 P HA 0.058 nan 4.420 nan 0.000 0.218 224 P C 1.394 178.670 177.300 -0.039 0.000 1.149 224 P CA 1.037 64.129 63.100 -0.013 0.000 0.817 224 P CB -0.163 31.534 31.700 -0.006 0.000 0.785 225 A N -0.590 122.199 122.820 -0.052 0.000 1.902 225 A HA -0.170 4.209 4.320 0.098 0.000 0.217 225 A C 2.163 179.713 177.584 -0.057 0.000 1.181 225 A CA 1.446 53.441 52.037 -0.069 0.000 0.623 225 A CB -1.612 17.338 19.000 -0.083 0.000 0.818 225 A HN 0.111 nan 8.150 nan 0.000 0.443 226 I N -0.687 119.858 120.570 -0.042 0.000 2.252 226 I HA -0.203 4.025 4.170 0.098 0.000 0.245 226 I C 2.594 178.687 176.117 -0.041 0.000 1.102 226 I CA 1.674 62.946 61.300 -0.047 0.000 1.385 226 I CB -0.494 37.476 38.000 -0.051 0.000 1.064 226 I HN 0.229 nan 8.210 nan 0.000 0.414 227 T N 0.397 114.936 114.554 -0.025 0.000 2.708 227 T HA -0.154 4.254 4.350 0.098 0.000 0.266 227 T C 2.041 176.732 174.700 -0.015 0.000 1.037 227 T CA 1.258 63.351 62.100 -0.012 0.000 1.146 227 T CB -0.190 68.679 68.868 0.002 0.000 0.865 227 T HN 0.274 nan 8.240 nan 0.000 0.435 228 R N 0.367 120.850 120.500 -0.029 0.000 2.091 228 R HA -0.072 4.327 4.340 0.098 0.000 0.238 228 R C 2.498 178.796 176.300 -0.004 0.000 1.136 228 R CA 1.143 57.224 56.100 -0.030 0.000 0.959 228 R CB -0.882 29.377 30.300 -0.069 0.000 0.856 228 R HN 0.242 nan 8.270 nan 0.000 0.437 229 V N 0.750 120.649 119.914 -0.026 0.000 2.282 229 V HA -0.268 3.911 4.120 0.098 0.000 0.249 229 V C 2.419 178.518 176.094 0.008 0.000 1.057 229 V CA 1.869 64.161 62.300 -0.013 0.000 1.032 229 V CB -0.444 31.345 31.823 -0.056 0.000 0.645 229 V HN 0.149 nan 8.190 nan 0.000 0.447 230 V N 0.101 120.001 119.914 -0.023 0.000 2.287 230 V HA -0.302 3.877 4.120 0.098 0.000 0.248 230 V C 2.311 178.386 176.094 -0.031 0.000 1.053 230 V CA 2.367 64.647 62.300 -0.033 0.000 1.027 230 V CB -0.751 31.072 31.823 0.000 0.000 0.646 230 V HN 0.575 nan 8.190 nan 0.000 0.447 231 D N -0.695 119.707 120.400 0.004 0.000 2.144 231 D HA -0.179 4.519 4.640 0.098 0.000 0.199 231 D C 1.894 178.195 176.300 0.001 0.000 0.984 231 D CA 1.340 55.344 54.000 0.008 0.000 0.834 231 D CB -0.299 40.513 40.800 0.019 0.000 0.955 231 D HN 0.452 nan 8.370 nan 0.000 0.465 232 F N 2.101 121.981 119.950 -0.117 0.000 2.025 232 F HA -0.276 4.311 4.527 0.100 0.000 0.297 232 F C 2.275 177.951 175.800 -0.207 0.000 1.132 232 F CA 2.040 59.960 58.000 -0.133 0.000 1.191 232 F CB -0.667 38.253 39.000 -0.134 0.000 0.963 232 F HN -0.042 nan 8.300 nan 0.000 0.481 233 A N 0.376 122.919 122.820 -0.463 0.000 1.892 233 A HA -0.275 4.103 4.320 0.098 0.000 0.218 233 A C 2.270 179.463 177.584 -0.651 0.000 1.188 233 A CA 2.224 53.683 52.037 -0.962 0.000 0.631 233 A CB -0.931 17.194 19.000 -1.459 0.000 0.822 233 A HN 0.542 nan 8.150 nan 0.000 0.447 234 K N -0.561 119.692 120.400 -0.244 0.000 2.211 234 K HA -0.143 4.235 4.320 0.098 0.000 0.204 234 K C 1.726 178.337 176.600 0.018 0.000 1.047 234 K CA 1.635 57.969 56.287 0.079 0.000 0.935 234 K CB -0.136 32.408 32.500 0.073 0.000 0.728 234 K HN 0.414 nan 8.250 nan 0.000 0.452 235 K N 0.495 120.828 120.400 -0.112 0.000 2.444 235 K HA 0.106 4.484 4.320 0.098 0.000 0.193 235 K C -0.025 176.500 176.600 -0.125 0.000 1.024 235 K CA 0.094 56.321 56.287 -0.100 0.000 1.077 235 K CB 0.248 32.682 32.500 -0.110 0.000 0.833 235 K HN 0.040 nan 8.250 nan 0.000 0.517 236 L N 1.602 122.717 121.223 -0.180 0.000 2.260 236 L HA 0.189 4.588 4.340 0.098 0.000 0.289 236 L C -1.839 175.074 176.870 0.071 0.000 1.057 236 L CA -1.972 52.822 54.840 -0.077 0.000 0.811 236 L CB 0.914 42.868 42.059 -0.175 0.000 1.184 236 L HN -0.182 nan 8.230 nan 0.000 0.429 237 P HA -0.165 nan 4.420 nan 0.000 0.216 237 P C 1.577 178.924 177.300 0.080 0.000 1.153 237 P CA 1.579 64.716 63.100 0.063 0.000 0.858 237 P CB 0.205 31.928 31.700 0.038 0.000 0.789 238 M N -3.462 116.208 119.600 0.117 0.000 2.476 238 M HA -0.056 4.483 4.480 0.098 0.000 0.262 238 M C 1.696 178.083 176.300 0.145 0.000 1.079 238 M CA 1.141 56.511 55.300 0.117 0.000 1.104 238 M CB -0.416 32.276 32.600 0.154 0.000 1.409 238 M HN -0.111 nan 8.290 nan 0.000 0.467 239 F N 0.074 120.033 119.950 0.014 0.000 2.220 239 F HA -0.078 4.508 4.527 0.099 0.000 0.290 239 F C 2.547 178.337 175.800 -0.017 0.000 1.080 239 F CA 1.503 59.496 58.000 -0.012 0.000 1.318 239 F CB -0.295 38.671 39.000 -0.057 0.000 1.063 239 F HN 0.099 nan 8.300 nan 0.000 0.498 240 S N -0.816 114.921 115.700 0.061 0.000 2.481 240 S HA -0.074 4.455 4.470 0.098 0.000 0.231 240 S C 1.500 176.041 174.600 -0.098 0.000 0.996 240 S CA 0.720 58.897 58.200 -0.038 0.000 0.942 240 S CB -0.435 62.808 63.200 0.071 0.000 0.768 240 S HN 0.353 nan 8.310 nan 0.000 0.520 241 E N 0.570 120.726 120.200 -0.073 0.000 2.482 241 E HA 0.229 4.638 4.350 0.098 0.000 0.196 241 E C -0.007 176.533 176.600 -0.100 0.000 1.047 241 E CA 0.000 56.363 56.400 -0.063 0.000 0.869 241 E CB -0.201 29.481 29.700 -0.030 0.000 0.836 241 E HN 0.371 nan 8.360 nan 0.000 0.520 242 L N 1.617 122.734 121.223 -0.177 0.000 2.375 242 L HA 0.254 4.652 4.340 0.098 0.000 0.271 242 L C -1.912 174.844 176.870 -0.191 0.000 1.107 242 L CA -2.225 52.497 54.840 -0.197 0.000 0.806 242 L CB 0.235 42.105 42.059 -0.315 0.000 1.146 242 L HN -0.164 nan 8.230 nan 0.000 0.447 246 D N 1.238 121.597 120.400 -0.068 0.000 2.144 246 D HA -0.123 4.575 4.640 0.098 0.000 0.199 246 D C 1.638 177.888 176.300 -0.083 0.000 0.984 246 D CA 1.210 55.169 54.000 -0.069 0.000 0.834 246 D CB 0.073 40.818 40.800 -0.093 0.000 0.955 246 D HN 0.248 nan 8.370 nan 0.000 0.465 247 Q N -0.063 119.629 119.800 -0.181 0.000 2.084 247 Q HA -0.079 4.320 4.340 0.098 0.000 0.202 247 Q C 2.445 178.507 176.000 0.103 0.000 0.978 247 Q CA 0.806 56.477 55.803 -0.220 0.000 0.844 247 Q CB 0.027 28.498 28.738 -0.444 0.000 0.898 247 Q HN 0.363 nan 8.270 nan 0.000 0.426 248 I N 0.434 121.031 120.570 0.045 0.000 2.142 248 I HA -0.299 3.930 4.170 0.098 0.000 0.240 248 I C 2.262 178.412 176.117 0.056 0.000 1.078 248 I CA 1.179 62.513 61.300 0.057 0.000 1.343 248 I CB -0.452 37.560 38.000 0.020 0.000 1.046 248 I HN 0.210 nan 8.210 nan 0.000 0.405 249 I N 0.839 121.433 120.570 0.040 0.000 2.118 249 I HA -0.343 3.886 4.170 0.098 0.000 0.241 249 I C 2.609 178.768 176.117 0.070 0.000 1.070 249 I CA 1.657 62.982 61.300 0.042 0.000 1.327 249 I CB -0.352 37.665 38.000 0.028 0.000 1.034 249 I HN 0.214 nan 8.210 nan 0.000 0.405 250 L N -0.039 121.250 121.223 0.111 0.000 2.042 250 L HA -0.261 4.137 4.340 0.098 0.000 0.210 250 L C 2.542 179.495 176.870 0.138 0.000 1.076 250 L CA 1.552 56.488 54.840 0.160 0.000 0.749 250 L CB -0.544 41.692 42.059 0.295 0.000 0.893 250 L HN 0.319 nan 8.230 nan 0.000 0.432 251 L N -0.718 120.594 121.223 0.148 0.000 2.044 251 L HA -0.174 4.225 4.340 0.098 0.000 0.205 251 L C 2.691 179.563 176.870 0.005 0.000 1.075 251 L CA 1.162 56.039 54.840 0.062 0.000 0.747 251 L CB -0.443 41.658 42.059 0.069 0.000 0.903 251 L HN 0.146 nan 8.230 nan 0.000 0.435 252 K N 0.159 120.559 120.400 0.000 0.000 2.020 252 K HA -0.178 4.201 4.320 0.098 0.000 0.212 252 K C 2.146 178.772 176.600 0.044 0.000 1.050 252 K CA 1.562 57.835 56.287 -0.023 0.000 0.929 252 K CB -0.853 31.643 32.500 -0.007 0.000 0.714 252 K HN 0.420 nan 8.250 nan 0.000 0.443 253 G N 1.554 110.387 108.800 0.056 0.000 2.606 253 G HA2 -0.362 3.657 3.960 0.098 0.000 0.221 253 G HA3 -0.362 3.657 3.960 0.098 0.000 0.221 253 G C 1.768 176.710 174.900 0.071 0.000 1.152 253 G CA 1.605 46.745 45.100 0.065 0.000 0.765 253 G HN 0.597 nan 8.290 nan 0.000 0.595 254 C N -2.420 116.913 119.300 0.055 0.000 3.491 254 C HA 0.464 4.982 4.460 0.098 0.000 0.298 254 C C 2.467 177.477 174.990 0.032 0.000 1.424 254 C CA -0.268 58.771 59.018 0.035 0.000 1.772 254 C CB -0.925 26.820 27.740 0.009 0.000 2.447 254 C HN 0.467 nan 8.230 nan 0.000 0.670 255 C N 1.562 120.895 119.300 0.056 0.000 2.413 255 C HA -0.139 4.380 4.460 0.098 0.000 0.277 255 C C 2.760 177.809 174.990 0.099 0.000 1.228 255 C CA 2.308 61.347 59.018 0.035 0.000 1.731 255 C CB -1.099 26.601 27.740 -0.068 0.000 2.042 255 C HN 0.698 nan 8.230 nan 0.000 0.468 256 M N 1.240 120.982 119.600 0.237 0.000 2.117 256 M HA -0.088 4.450 4.480 0.098 0.000 0.262 256 M C 1.908 178.183 176.300 -0.041 0.000 1.065 256 M CA 1.872 57.214 55.300 0.070 0.000 1.114 256 M CB -0.952 31.612 32.600 -0.059 0.000 1.361 256 M HN 0.493 nan 8.290 nan 0.000 0.408 257 E N -0.232 119.958 120.200 -0.016 0.000 2.070 257 E HA -0.221 4.188 4.350 0.098 0.000 0.197 257 E C 2.069 178.610 176.600 -0.097 0.000 1.004 257 E CA 1.855 58.220 56.400 -0.058 0.000 0.805 257 E CB -0.379 29.296 29.700 -0.041 0.000 0.744 257 E HN 0.559 nan 8.360 nan 0.000 0.451 258 I N 0.305 120.816 120.570 -0.099 0.000 2.286 258 I HA -0.234 3.995 4.170 0.098 0.000 0.245 258 I C 2.466 178.493 176.117 -0.151 0.000 1.104 258 I CA 0.888 62.094 61.300 -0.157 0.000 1.397 258 I CB -0.169 37.726 38.000 -0.175 0.000 1.072 258 I HN 0.164 nan 8.210 nan 0.000 0.417 259 M N 0.144 119.676 119.600 -0.112 0.000 2.149 259 M HA -0.205 4.333 4.480 0.098 0.000 0.261 259 M C 2.472 178.685 176.300 -0.145 0.000 1.064 259 M CA 1.790 57.019 55.300 -0.119 0.000 1.102 259 M CB -0.251 32.297 32.600 -0.088 0.000 1.369 259 M HN 0.157 nan 8.290 nan 0.000 0.408 260 S N 0.642 116.253 115.700 -0.148 0.000 2.345 260 S HA -0.125 4.403 4.470 0.098 0.000 0.220 260 S C 1.693 176.198 174.600 -0.158 0.000 1.031 260 S CA 1.124 59.229 58.200 -0.158 0.000 0.996 260 S CB -0.516 62.597 63.200 -0.145 0.000 0.882 260 S HN 0.347 nan 8.310 nan 0.000 0.445 261 L N 2.452 123.581 121.223 -0.156 0.000 1.997 261 L HA -0.163 4.236 4.340 0.098 0.000 0.216 261 L C 2.258 179.037 176.870 -0.152 0.000 1.074 261 L CA 1.829 56.571 54.840 -0.164 0.000 0.763 261 L CB -0.583 41.365 42.059 -0.185 0.000 0.890 261 L HN 0.160 nan 8.230 nan 0.000 0.434 262 R N -0.758 119.652 120.500 -0.150 0.000 2.127 262 R HA -0.154 4.244 4.340 0.098 0.000 0.238 262 R C 2.149 178.379 176.300 -0.117 0.000 1.134 262 R CA 1.300 57.330 56.100 -0.117 0.000 0.975 262 R CB -0.611 29.620 30.300 -0.114 0.000 0.865 262 R HN 0.587 nan 8.270 nan 0.000 0.447 263 A N 1.061 123.794 122.820 -0.145 0.000 1.898 263 A HA 0.066 4.445 4.320 0.098 0.000 0.214 263 A C 2.380 179.868 177.584 -0.161 0.000 1.183 263 A CA 1.064 53.004 52.037 -0.162 0.000 0.622 263 A CB -0.526 18.352 19.000 -0.202 0.000 0.824 263 A HN 0.335 nan 8.150 nan 0.000 0.444 264 A N 0.263 122.982 122.820 -0.168 0.000 1.884 264 A HA -0.163 4.216 4.320 0.098 0.000 0.219 264 A C 2.298 179.832 177.584 -0.082 0.000 1.197 264 A CA 2.717 54.658 52.037 -0.160 0.000 0.637 264 A CB -1.450 17.448 19.000 -0.170 0.000 0.827 264 A HN 1.266 nan 8.150 nan 0.000 0.450 265 V N -2.971 116.902 119.914 -0.068 0.000 3.141 265 V HA 0.009 4.187 4.120 0.098 0.000 0.265 265 V C 1.796 177.899 176.094 0.015 0.000 1.126 265 V CA 1.888 64.181 62.300 -0.012 0.000 1.141 265 V CB -0.819 30.996 31.823 -0.013 0.000 0.743 265 V HN 0.487 nan 8.190 nan 0.000 0.492 266 R N -1.071 119.417 120.500 -0.019 0.000 2.317 266 R HA 0.211 4.609 4.340 0.098 0.000 0.208 266 R C 0.412 176.699 176.300 -0.023 0.000 0.914 266 R CA -0.361 55.720 56.100 -0.031 0.000 1.060 266 R CB -0.081 30.178 30.300 -0.069 0.000 1.015 266 R HN 0.656 nan 8.270 nan 0.000 0.498 267 Y N 1.627 121.854 120.300 -0.122 0.000 2.811 267 Y HA -0.125 4.450 4.550 0.041 0.000 0.334 267 Y C -0.342 175.542 175.900 -0.027 0.000 1.247 267 Y CA 0.030 58.060 58.100 -0.117 0.000 1.526 267 Y CB 0.348 38.732 38.460 -0.128 0.000 1.284 267 Y HN -0.056 nan 8.280 nan 0.000 0.586 268 D N 7.478 127.382 120.400 -0.828 0.000 2.542 268 D HA 0.352 5.051 4.640 0.098 0.000 0.252 268 D C -2.387 173.461 176.300 -0.753 0.000 1.222 268 D CA -2.363 51.312 54.000 -0.543 0.000 0.895 268 D CB 2.021 42.689 40.800 -0.221 0.000 1.207 268 D HN 0.245 nan 8.370 nan 0.000 0.558 269 P HA -0.088 nan 4.420 nan 0.000 0.217 269 P C 1.067 178.313 177.300 -0.091 0.000 1.151 269 P CA 0.686 63.653 63.100 -0.221 0.000 0.828 269 P CB 0.218 31.951 31.700 0.057 0.000 0.788 270 E N 0.544 120.705 120.200 -0.065 0.000 2.106 270 E HA -0.138 4.271 4.350 0.098 0.000 0.192 270 E C 1.660 178.247 176.600 -0.022 0.000 0.984 270 E CA 1.873 58.262 56.400 -0.018 0.000 0.806 270 E CB -0.406 29.294 29.700 -0.000 0.000 0.750 270 E HN 0.273 nan 8.360 nan 0.000 0.458 271 S N -0.112 115.569 115.700 -0.031 0.000 2.478 271 S HA -0.042 4.486 4.470 0.098 0.000 0.222 271 S C 0.616 175.213 174.600 -0.005 0.000 1.008 271 S CA 0.695 58.887 58.200 -0.013 0.000 0.928 271 S CB 0.040 63.317 63.200 0.128 0.000 0.781 271 S HN 0.332 nan 8.310 nan 0.000 0.518 272 D N 1.457 121.837 120.400 -0.034 0.000 2.800 272 D HA -0.131 4.567 4.640 0.098 0.000 0.232 272 D C -0.201 176.304 176.300 0.343 0.000 1.137 272 D CA 1.273 55.350 54.000 0.129 0.000 0.718 272 D CB -1.627 39.271 40.800 0.163 0.000 1.084 272 D HN 0.766 nan 8.370 nan 0.000 0.432 273 T N -2.364 112.313 114.554 0.205 0.000 2.912 273 T HA 0.736 5.144 4.350 0.098 0.000 0.288 273 T C 0.590 175.347 174.700 0.095 0.000 1.030 273 T CA -1.127 61.169 62.100 0.327 0.000 1.020 273 T CB 1.782 70.818 68.868 0.280 0.000 1.056 273 T HN 0.136 nan 8.240 nan 0.000 0.480 274 L N 1.073 122.264 121.223 -0.052 0.000 2.387 274 L HA 0.568 4.966 4.340 0.098 0.000 0.266 274 L C 0.393 177.215 176.870 -0.080 0.000 1.059 274 L CA -0.932 53.781 54.840 -0.210 0.000 0.801 274 L CB 1.331 43.089 42.059 -0.501 0.000 1.223 274 L HN 0.723 nan 8.230 nan 0.000 0.456 275 T N 2.778 117.270 114.554 -0.104 0.000 2.758 275 T HA 0.543 4.952 4.350 0.098 0.000 0.285 275 T C -0.228 174.404 174.700 -0.113 0.000 0.981 275 T CA -0.437 61.609 62.100 -0.089 0.000 0.965 275 T CB 0.556 69.367 68.868 -0.095 0.000 0.927 275 T HN 0.235 nan 8.240 nan 0.000 0.448 276 L N 2.266 123.427 121.223 -0.103 0.000 2.307 276 L HA 0.414 4.812 4.340 0.098 0.000 0.282 276 L C 0.863 177.674 176.870 -0.099 0.000 1.051 276 L CA -0.834 53.931 54.840 -0.126 0.000 0.804 276 L CB 1.262 43.223 42.059 -0.164 0.000 1.197 276 L HN 0.718 nan 8.230 nan 0.000 0.431 277 S N 2.247 117.881 115.700 -0.111 0.000 3.581 277 S HA -0.223 4.306 4.470 0.098 0.000 0.354 277 S C 1.340 175.870 174.600 -0.117 0.000 1.059 277 S CA 0.798 58.936 58.200 -0.104 0.000 1.060 277 S CB -1.281 61.873 63.200 -0.078 0.000 0.908 277 S HN 1.312 nan 8.310 nan 0.000 0.475 278 G N -0.012 108.711 108.800 -0.128 0.000 2.219 278 G HA2 -0.373 3.646 3.960 0.098 0.000 0.271 278 G HA3 -0.373 3.646 3.960 0.098 0.000 0.271 278 G C 0.495 175.320 174.900 -0.126 0.000 0.991 278 G CA 1.238 46.253 45.100 -0.141 0.000 0.685 278 G HN 0.675 nan 8.290 nan 0.000 0.531 279 E N -1.872 118.269 120.200 -0.099 0.000 2.571 279 E HA 0.251 4.660 4.350 0.098 0.000 0.204 279 E C 1.003 177.561 176.600 -0.070 0.000 0.851 279 E CA -0.308 56.044 56.400 -0.080 0.000 1.358 279 E CB 0.332 30.002 29.700 -0.049 0.000 1.327 279 E HN 0.451 nan 8.360 nan 0.000 0.665 280 M N 1.914 121.489 119.600 -0.042 0.000 2.066 280 M HA 0.429 4.967 4.480 0.098 0.000 0.340 280 M C -1.236 175.070 176.300 0.010 0.000 1.053 280 M CA -0.373 54.930 55.300 0.004 0.000 0.983 280 M CB 1.127 33.769 32.600 0.071 0.000 1.520 280 M HN -0.062 nan 8.290 nan 0.000 0.428 281 A N 5.569 128.390 122.820 0.001 0.000 2.302 281 A HA 0.595 4.973 4.320 0.098 0.000 0.295 281 A C -0.513 177.220 177.584 0.248 0.000 1.235 281 A CA -0.574 51.510 52.037 0.078 0.000 0.876 281 A CB 0.080 19.061 19.000 -0.031 0.000 1.133 281 A HN 0.813 nan 8.150 nan 0.000 0.533 282 V N 0.568 120.625 119.914 0.239 0.000 2.864 282 V HA 0.646 4.825 4.120 0.098 0.000 0.314 282 V C -0.271 176.052 176.094 0.382 0.000 1.073 282 V CA -1.150 61.331 62.300 0.300 0.000 0.956 282 V CB 1.579 33.577 31.823 0.291 0.000 1.023 282 V HN 0.817 nan 8.190 nan 0.000 0.435 283 K N 1.209 121.787 120.400 0.296 0.000 2.148 283 K HA 0.452 4.831 4.320 0.098 0.000 0.239 283 K C 0.987 177.602 176.600 0.024 0.000 1.018 283 K CA -0.657 55.753 56.287 0.205 0.000 0.923 283 K CB 1.444 33.981 32.500 0.062 0.000 1.117 283 K HN 0.773 nan 8.250 nan 0.000 0.477 284 R N 1.207 121.399 120.500 -0.513 0.000 2.070 284 R HA -0.170 4.229 4.340 0.098 0.000 0.233 284 R C 1.785 177.900 176.300 -0.310 0.000 1.137 284 R CA 1.716 57.223 56.100 -0.988 0.000 0.945 284 R CB 0.031 29.724 30.300 -1.012 0.000 0.845 284 R HN 0.585 nan 8.270 nan 0.000 0.430 285 E N 0.237 120.336 120.200 -0.168 0.000 2.085 285 E HA -0.247 4.161 4.350 0.098 0.000 0.194 285 E C 2.091 178.717 176.600 0.042 0.000 0.994 285 E CA 1.604 57.975 56.400 -0.050 0.000 0.801 285 E CB 0.042 29.720 29.700 -0.036 0.000 0.743 285 E HN 0.525 nan 8.360 nan 0.000 0.453 286 Q N 0.051 119.905 119.800 0.090 0.000 2.050 286 Q HA -0.184 4.214 4.340 0.098 0.000 0.202 286 Q C 2.292 178.499 176.000 0.346 0.000 0.980 286 Q CA 1.152 57.074 55.803 0.199 0.000 0.840 286 Q CB -0.145 28.737 28.738 0.240 0.000 0.898 286 Q HN 0.178 nan 8.270 nan 0.000 0.424 287 L N 1.006 122.405 121.223 0.294 0.000 2.131 287 L HA -0.090 4.309 4.340 0.098 0.000 0.206 287 L C 2.166 179.159 176.870 0.204 0.000 1.087 287 L CA 1.742 56.718 54.840 0.228 0.000 0.767 287 L CB -0.366 41.744 42.059 0.085 0.000 0.917 287 L HN -0.019 nan 8.230 nan 0.000 0.441 288 K N -0.182 120.302 120.400 0.141 0.000 2.009 288 K HA -0.190 4.188 4.320 0.098 0.000 0.210 288 K C 1.855 178.540 176.600 0.143 0.000 1.049 288 K CA 2.011 58.363 56.287 0.109 0.000 0.929 288 K CB -0.228 32.295 32.500 0.039 0.000 0.714 288 K HN 0.336 nan 8.250 nan 0.000 0.440 289 N N -0.287 118.500 118.700 0.145 0.000 2.396 289 N HA -0.037 4.761 4.740 0.098 0.000 0.180 289 N C 1.391 177.013 175.510 0.185 0.000 1.028 289 N CA 1.250 54.378 53.050 0.131 0.000 0.893 289 N CB -0.077 38.464 38.487 0.090 0.000 0.967 289 N HN 0.428 nan 8.380 nan 0.000 0.440 290 G N -1.080 107.902 108.800 0.304 0.000 3.088 290 G HA2 0.339 4.358 3.960 0.098 0.000 0.212 290 G HA3 0.339 4.358 3.960 0.098 0.000 0.212 290 G C 0.941 176.163 174.900 0.536 0.000 1.173 290 G CA 0.590 45.924 45.100 0.390 0.000 0.779 290 G HN 0.454 nan 8.290 nan 0.000 0.540 291 G N -0.299 108.747 108.800 0.408 0.000 3.345 291 G HA2 -0.207 3.812 3.960 0.098 0.000 0.199 291 G HA3 -0.207 3.812 3.960 0.098 0.000 0.199 291 G C 1.140 176.234 174.900 0.324 0.000 1.057 291 G CA 0.024 45.391 45.100 0.444 0.000 0.865 291 G HN 0.214 nan 8.290 nan 0.000 0.449 292 L N 1.937 123.321 121.223 0.268 0.000 2.552 292 L HA 0.316 4.714 4.340 0.098 0.000 0.227 292 L C 2.276 179.241 176.870 0.157 0.000 1.146 292 L CA 0.935 55.900 54.840 0.208 0.000 0.858 292 L CB -0.701 41.436 42.059 0.129 0.000 0.969 292 L HN 0.791 nan 8.230 nan 0.000 0.451 293 G N 0.970 109.855 108.800 0.142 0.000 2.634 293 G HA2 -0.427 3.592 3.960 0.098 0.000 0.309 293 G HA3 -0.427 3.592 3.960 0.098 0.000 0.309 293 G C 0.864 175.811 174.900 0.079 0.000 1.265 293 G CA 1.097 46.257 45.100 0.101 0.000 0.998 293 G HN 0.238 nan 8.290 nan 0.000 0.551 294 V N -0.954 118.998 119.914 0.064 0.000 3.380 294 V HA 0.150 4.329 4.120 0.098 0.000 0.268 294 V C 2.711 178.837 176.094 0.054 0.000 1.168 294 V CA 1.950 64.279 62.300 0.048 0.000 1.156 294 V CB -0.299 31.544 31.823 0.034 0.000 0.785 294 V HN 0.842 nan 8.190 nan 0.000 0.487 295 V N 0.745 120.701 119.914 0.070 0.000 2.490 295 V HA -0.220 3.958 4.120 0.098 0.000 0.250 295 V C 2.855 178.989 176.094 0.068 0.000 1.061 295 V CA 2.313 64.653 62.300 0.067 0.000 1.064 295 V CB -0.663 31.221 31.823 0.101 0.000 0.670 295 V HN 0.713 nan 8.190 nan 0.000 0.461 296 S N 0.012 115.767 115.700 0.092 0.000 2.356 296 S HA -0.238 4.290 4.470 0.098 0.000 0.223 296 S C 1.799 176.523 174.600 0.206 0.000 1.032 296 S CA 1.825 60.116 58.200 0.151 0.000 1.005 296 S CB -0.422 62.862 63.200 0.139 0.000 0.867 296 S HN 0.627 nan 8.310 nan 0.000 0.449 297 D N 1.472 121.932 120.400 0.101 0.000 2.133 297 D HA -0.080 4.619 4.640 0.098 0.000 0.195 297 D C 2.191 178.542 176.300 0.085 0.000 0.997 297 D CA 1.471 55.512 54.000 0.069 0.000 0.840 297 D CB -0.682 40.130 40.800 0.020 0.000 0.947 297 D HN 0.513 nan 8.370 nan 0.000 0.452 298 A N 0.358 123.211 122.820 0.055 0.000 1.898 298 A HA -0.110 4.268 4.320 0.098 0.000 0.216 298 A C 2.393 179.977 177.584 -0.000 0.000 1.181 298 A CA 0.915 52.962 52.037 0.017 0.000 0.620 298 A CB -0.625 18.376 19.000 0.003 0.000 0.819 298 A HN 0.209 nan 8.150 nan 0.000 0.442 299 I N -2.096 118.483 120.570 0.015 0.000 2.252 299 I HA -0.199 4.030 4.170 0.098 0.000 0.245 299 I C 2.276 178.336 176.117 -0.095 0.000 1.102 299 I CA 1.165 62.428 61.300 -0.061 0.000 1.385 299 I CB -0.413 37.530 38.000 -0.095 0.000 1.064 299 I HN 0.274 nan 8.210 nan 0.000 0.414 300 F N 1.577 121.470 119.950 -0.095 0.000 2.069 300 F HA -0.286 4.289 4.527 0.080 0.000 0.298 300 F C 2.740 178.393 175.800 -0.245 0.000 1.113 300 F CA 2.235 60.153 58.000 -0.138 0.000 1.214 300 F CB -0.526 38.433 39.000 -0.067 0.000 0.978 300 F HN 0.198 nan 8.300 nan 0.000 0.474 301 E N 0.370 120.582 120.200 0.020 0.000 2.110 301 E HA -0.251 4.157 4.350 0.098 0.000 0.193 301 E C 2.147 178.669 176.600 -0.131 0.000 0.988 301 E CA 1.390 57.750 56.400 -0.066 0.000 0.804 301 E CB -0.738 28.946 29.700 -0.028 0.000 0.745 301 E HN 0.441 nan 8.360 nan 0.000 0.458 302 L N 1.452 122.597 121.223 -0.131 0.000 1.989 302 L HA -0.039 4.359 4.340 0.098 0.000 0.211 302 L C 2.483 179.222 176.870 -0.218 0.000 1.071 302 L CA 2.526 57.264 54.840 -0.171 0.000 0.749 302 L CB -0.884 41.080 42.059 -0.158 0.000 0.890 302 L HN 0.267 nan 8.230 nan 0.000 0.431 303 G N -1.045 107.600 108.800 -0.259 0.000 2.442 303 G HA2 -0.319 3.700 3.960 0.098 0.000 0.219 303 G HA3 -0.319 3.700 3.960 0.098 0.000 0.219 303 G C 1.733 176.401 174.900 -0.387 0.000 1.141 303 G CA 0.963 45.893 45.100 -0.282 0.000 0.763 303 G HN 0.389 nan 8.290 nan 0.000 0.554 304 K N 0.543 120.576 120.400 -0.612 0.000 2.057 304 K HA -0.098 4.280 4.320 0.098 0.000 0.207 304 K C 2.986 179.504 176.600 -0.137 0.000 1.049 304 K CA 1.603 57.564 56.287 -0.544 0.000 0.931 304 K CB -0.106 32.152 32.500 -0.404 0.000 0.714 304 K HN 0.453 nan 8.250 nan 0.000 0.440 305 S N 0.334 115.970 115.700 -0.107 0.000 2.414 305 S HA -0.035 4.494 4.470 0.098 0.000 0.227 305 S C 1.919 176.571 174.600 0.087 0.000 1.022 305 S CA 0.498 58.708 58.200 0.016 0.000 0.958 305 S CB -0.326 62.864 63.200 -0.017 0.000 0.797 305 S HN 0.244 nan 8.310 nan 0.000 0.493 306 L N 1.642 122.813 121.223 -0.087 0.000 2.362 306 L HA -0.033 4.365 4.340 0.098 0.000 0.219 306 L C 2.724 179.709 176.870 0.192 0.000 1.134 306 L CA 0.738 55.520 54.840 -0.096 0.000 0.807 306 L CB -0.712 41.228 42.059 -0.198 0.000 0.927 306 L HN 0.356 nan 8.230 nan 0.000 0.447 307 S N 0.444 116.256 115.700 0.186 0.000 2.368 307 S HA -0.268 4.261 4.470 0.098 0.000 0.226 307 S C 2.022 176.781 174.600 0.264 0.000 1.044 307 S CA 1.669 60.008 58.200 0.231 0.000 1.062 307 S CB -0.287 63.057 63.200 0.240 0.000 0.931 307 S HN 0.564 nan 8.310 nan 0.000 0.440 308 A N -0.433 122.562 122.820 0.291 0.000 2.235 308 A HA 0.217 4.596 4.320 0.098 0.000 0.208 308 A C 1.466 179.225 177.584 0.292 0.000 1.172 308 A CA 0.429 52.611 52.037 0.242 0.000 0.786 308 A CB -0.661 18.439 19.000 0.166 0.000 0.804 308 A HN 0.519 nan 8.150 nan 0.000 0.479 309 F N -0.052 120.026 119.950 0.212 0.000 2.789 309 F HA 0.069 4.648 4.527 0.087 0.000 0.300 309 F C 0.637 176.680 175.800 0.406 0.000 1.132 309 F CA 0.224 58.440 58.000 0.360 0.000 1.404 309 F CB -0.463 38.684 39.000 0.246 0.000 1.114 309 F HN 0.302 nan 8.300 nan 0.000 0.584 310 N N 1.878 120.844 118.700 0.443 0.000 2.700 310 N HA -0.218 4.581 4.740 0.098 0.000 0.265 310 N C -0.671 175.084 175.510 0.408 0.000 0.975 310 N CA -0.390 52.861 53.050 0.335 0.000 0.800 310 N CB -1.113 37.511 38.487 0.229 0.000 0.908 310 N HN 0.257 nan 8.380 nan 0.000 0.551 311 L N 0.576 122.042 121.223 0.405 0.000 2.456 311 L HA 0.127 4.525 4.340 0.098 0.000 0.272 311 L C 0.987 178.027 176.870 0.284 0.000 1.189 311 L CA -0.107 54.970 54.840 0.395 0.000 0.846 311 L CB 0.242 42.476 42.059 0.292 0.000 1.111 311 L HN 0.307 nan 8.230 nan 0.000 0.475 312 D N -0.009 120.571 120.400 0.300 0.000 2.442 312 D HA 0.125 4.823 4.640 0.098 0.000 0.254 312 D C 0.323 176.734 176.300 0.185 0.000 1.069 312 D CA -0.694 53.447 54.000 0.235 0.000 1.017 312 D CB 0.730 41.690 40.800 0.268 0.000 1.172 312 D HN 0.332 nan 8.370 nan 0.000 0.561 313 D N -0.223 120.280 120.400 0.171 0.000 2.149 313 D HA -0.170 4.529 4.640 0.098 0.000 0.194 313 D C 1.755 178.098 176.300 0.072 0.000 1.001 313 D CA 2.023 56.135 54.000 0.188 0.000 0.849 313 D CB -0.575 40.347 40.800 0.204 0.000 0.939 313 D HN 0.517 nan 8.370 nan 0.000 0.449 314 T N 0.727 115.298 114.554 0.028 0.000 2.708 314 T HA -0.140 4.269 4.350 0.098 0.000 0.266 314 T C 1.858 176.408 174.700 -0.250 0.000 1.037 314 T CA 1.319 63.313 62.100 -0.176 0.000 1.146 314 T CB -0.213 68.370 68.868 -0.475 0.000 0.865 314 T HN 0.280 nan 8.240 nan 0.000 0.435 315 E N 0.187 120.364 120.200 -0.038 0.000 2.106 315 E HA -0.072 4.336 4.350 0.098 0.000 0.192 315 E C 2.298 178.761 176.600 -0.229 0.000 0.984 315 E CA 0.749 57.156 56.400 0.011 0.000 0.806 315 E CB -0.090 29.878 29.700 0.447 0.000 0.750 315 E HN 0.238 nan 8.360 nan 0.000 0.458 316 V N 1.000 120.787 119.914 -0.210 0.000 2.379 316 V HA -0.207 3.971 4.120 0.098 0.000 0.245 316 V C 2.266 177.983 176.094 -0.630 0.000 1.044 316 V CA 1.603 63.677 62.300 -0.377 0.000 1.036 316 V CB -0.634 30.962 31.823 -0.377 0.000 0.664 316 V HN 0.313 nan 8.190 nan 0.000 0.453 317 A N 0.071 122.509 122.820 -0.637 0.000 1.883 317 A HA -0.188 4.190 4.320 0.098 0.000 0.217 317 A C 2.202 179.586 177.584 -0.334 0.000 1.186 317 A CA 2.009 53.772 52.037 -0.456 0.000 0.624 317 A CB -0.536 18.399 19.000 -0.107 0.000 0.822 317 A HN 0.514 nan 8.150 nan 0.000 0.444 318 L N -1.002 119.927 121.223 -0.489 0.000 2.179 318 L HA -0.050 4.349 4.340 0.098 0.000 0.208 318 L C 2.431 178.938 176.870 -0.604 0.000 1.096 318 L CA 0.104 54.596 54.840 -0.581 0.000 0.779 318 L CB -0.403 41.119 42.059 -0.894 0.000 0.922 318 L HN 0.277 nan 8.230 nan 0.000 0.443 319 L N 0.284 121.111 121.223 -0.661 0.000 2.012 319 L HA -0.262 4.137 4.340 0.098 0.000 0.210 319 L C 2.605 179.339 176.870 -0.226 0.000 1.073 319 L CA 2.000 56.683 54.840 -0.261 0.000 0.748 319 L CB -0.983 40.967 42.059 -0.181 0.000 0.891 319 L HN 0.403 nan 8.230 nan 0.000 0.431 320 Q N -1.151 118.447 119.800 -0.336 0.000 2.050 320 Q HA -0.185 4.213 4.340 0.098 0.000 0.202 320 Q C 2.234 178.154 176.000 -0.134 0.000 0.980 320 Q CA 1.785 57.395 55.803 -0.322 0.000 0.840 320 Q CB -0.246 28.051 28.738 -0.735 0.000 0.898 320 Q HN 0.590 nan 8.270 nan 0.000 0.424 321 A N 0.477 123.204 122.820 -0.155 0.000 1.908 321 A HA -0.164 4.214 4.320 0.098 0.000 0.218 321 A C 2.359 179.782 177.584 -0.269 0.000 1.181 321 A CA 1.571 53.379 52.037 -0.381 0.000 0.627 321 A CB -0.769 17.605 19.000 -1.044 0.000 0.818 321 A HN 0.222 nan 8.150 nan 0.000 0.445 322 V N 0.023 119.858 119.914 -0.132 0.000 2.343 322 V HA -0.259 3.919 4.120 0.098 0.000 0.247 322 V C 2.554 178.648 176.094 0.000 0.000 1.051 322 V CA 1.946 64.259 62.300 0.020 0.000 1.036 322 V CB -0.883 31.032 31.823 0.153 0.000 0.654 322 V HN 0.560 nan 8.190 nan 0.000 0.451 323 L N -0.637 120.565 121.223 -0.035 0.000 2.042 323 L HA -0.196 4.202 4.340 0.098 0.000 0.210 323 L C 2.439 179.302 176.870 -0.012 0.000 1.076 323 L CA 1.520 56.341 54.840 -0.032 0.000 0.749 323 L CB -0.622 41.398 42.059 -0.066 0.000 0.893 323 L HN 0.348 nan 8.230 nan 0.000 0.432 324 L N -0.853 120.357 121.223 -0.021 0.000 2.109 324 L HA -0.063 4.335 4.340 0.098 0.000 0.207 324 L C 1.660 178.563 176.870 0.055 0.000 1.086 324 L CA 1.541 56.384 54.840 0.005 0.000 0.760 324 L CB -0.187 41.853 42.059 -0.032 0.000 0.910 324 L HN 0.153 nan 8.230 nan 0.000 0.437 325 M N 0.534 120.161 119.600 0.046 0.000 3.533 325 M HA 0.223 4.762 4.480 0.098 0.000 0.217 325 M C 0.310 176.662 176.300 0.086 0.000 1.269 325 M CA 0.214 55.574 55.300 0.100 0.000 1.435 325 M CB -1.289 31.395 32.600 0.140 0.000 1.105 325 M HN 0.261 nan 8.290 nan 0.000 0.555 326 S N 0.502 116.244 115.700 0.070 0.000 2.489 326 S HA 0.455 4.983 4.470 0.098 0.000 0.291 326 S C 1.066 175.698 174.600 0.053 0.000 1.151 326 S CA -0.495 57.738 58.200 0.055 0.000 1.082 326 S CB 0.959 64.183 63.200 0.039 0.000 1.019 326 S HN 0.608 nan 8.310 nan 0.000 0.492 327 T N 0.533 115.113 114.554 0.044 0.000 3.206 327 T HA 0.263 4.671 4.350 0.098 0.000 0.253 327 T C 0.049 174.766 174.700 0.029 0.000 1.042 327 T CA -0.302 61.820 62.100 0.036 0.000 0.931 327 T CB -0.233 68.655 68.868 0.033 0.000 1.029 327 T HN 0.555 nan 8.240 nan 0.000 0.564 328 D N 2.440 122.857 120.400 0.027 0.000 3.032 328 D HA 0.217 4.915 4.640 0.098 0.000 0.241 328 D C 0.029 176.344 176.300 0.025 0.000 1.196 328 D CA 0.135 54.148 54.000 0.022 0.000 0.927 328 D CB 0.247 41.057 40.800 0.017 0.000 1.129 328 D HN 0.360 nan 8.370 nan 0.000 0.458 329 R N -0.715 119.801 120.500 0.026 0.000 2.740 329 R HA 0.295 4.693 4.340 0.098 0.000 0.273 329 R C -0.504 175.810 176.300 0.022 0.000 0.998 329 R CA -0.665 55.452 56.100 0.028 0.000 0.900 329 R CB 1.520 31.840 30.300 0.035 0.000 1.223 329 R HN -0.122 nan 8.270 nan 0.000 0.466 330 S N 0.053 115.766 115.700 0.021 0.000 2.610 330 S HA 0.606 5.134 4.470 0.098 0.000 0.273 330 S C 0.779 175.388 174.600 0.014 0.000 1.274 330 S CA -0.112 58.097 58.200 0.016 0.000 1.023 330 S CB 1.534 64.743 63.200 0.014 0.000 0.962 330 S HN 1.012 nan 8.310 nan 0.000 0.523 331 G N 0.482 109.288 108.800 0.010 0.000 2.132 331 G HA2 -0.189 3.829 3.960 0.098 0.000 0.228 331 G HA3 -0.189 3.829 3.960 0.098 0.000 0.228 331 G C -0.300 174.602 174.900 0.004 0.000 1.000 331 G CA -0.235 44.869 45.100 0.007 0.000 0.693 331 G HN 0.612 nan 8.290 nan 0.000 0.515 332 L N 0.066 121.293 121.223 0.006 0.000 2.379 332 L HA 0.655 5.053 4.340 0.098 0.000 0.269 332 L C 0.964 177.833 176.870 -0.003 0.000 1.084 332 L CA -1.294 53.547 54.840 0.002 0.000 0.802 332 L CB 0.671 42.735 42.059 0.008 0.000 1.175 332 L HN -0.037 nan 8.230 nan 0.000 0.448 336 D N 0.557 120.965 120.400 0.013 0.000 2.183 336 D HA -0.076 4.623 4.640 0.098 0.000 0.205 336 D C 1.847 178.158 176.300 0.018 0.000 0.962 336 D CA 1.388 55.398 54.000 0.015 0.000 0.849 336 D CB 0.522 41.329 40.800 0.010 0.000 0.978 336 D HN 0.337 nan 8.370 nan 0.000 0.488 337 K N 1.010 121.419 120.400 0.014 0.000 2.057 337 K HA -0.094 4.284 4.320 0.098 0.000 0.207 337 K C 2.146 178.766 176.600 0.035 0.000 1.049 337 K CA 0.880 57.177 56.287 0.016 0.000 0.931 337 K CB -0.156 32.346 32.500 0.005 0.000 0.714 337 K HN 0.084 nan 8.250 nan 0.000 0.440 338 I N 0.313 120.906 120.570 0.039 0.000 2.252 338 I HA -0.212 4.016 4.170 0.098 0.000 0.245 338 I C 2.300 178.461 176.117 0.074 0.000 1.102 338 I CA 1.249 62.587 61.300 0.064 0.000 1.385 338 I CB -0.273 37.762 38.000 0.058 0.000 1.064 338 I HN 0.255 nan 8.210 nan 0.000 0.414 339 E N 1.375 121.608 120.200 0.054 0.000 2.051 339 E HA -0.211 4.198 4.350 0.098 0.000 0.192 339 E C 2.160 178.795 176.600 0.058 0.000 0.991 339 E CA 1.357 57.790 56.400 0.055 0.000 0.799 339 E CB 0.091 29.814 29.700 0.039 0.000 0.748 339 E HN 0.164 nan 8.360 nan 0.000 0.449 340 K N 0.021 120.447 120.400 0.044 0.000 2.103 340 K HA -0.119 4.260 4.320 0.098 0.000 0.207 340 K C 2.382 179.005 176.600 0.039 0.000 1.048 340 K CA 1.267 57.574 56.287 0.032 0.000 0.930 340 K CB -0.622 31.888 32.500 0.017 0.000 0.716 340 K HN 0.106 nan 8.250 nan 0.000 0.444 341 S N 1.195 116.934 115.700 0.066 0.000 2.382 341 S HA -0.209 4.319 4.470 0.098 0.000 0.228 341 S C 2.086 176.815 174.600 0.215 0.000 1.027 341 S CA 1.515 59.778 58.200 0.105 0.000 0.991 341 S CB -0.020 63.277 63.200 0.162 0.000 0.823 341 S HN 0.390 nan 8.310 nan 0.000 0.469 342 Q N 0.285 120.203 119.800 0.197 0.000 2.124 342 Q HA -0.146 4.253 4.340 0.098 0.000 0.202 342 Q C 1.953 178.063 176.000 0.183 0.000 0.977 342 Q CA 1.696 57.630 55.803 0.218 0.000 0.850 342 Q CB -0.199 28.628 28.738 0.147 0.000 0.901 342 Q HN 0.706 nan 8.270 nan 0.000 0.429 343 E N 0.204 120.469 120.200 0.109 0.000 2.058 343 E HA -0.215 4.193 4.350 0.098 0.000 0.194 343 E C 1.975 178.596 176.600 0.036 0.000 0.997 343 E CA 1.072 57.515 56.400 0.071 0.000 0.801 343 E CB -0.192 29.532 29.700 0.040 0.000 0.746 343 E HN 0.499 nan 8.360 nan 0.000 0.450 344 A N 0.656 123.470 122.820 -0.010 0.000 1.877 344 A HA -0.193 4.186 4.320 0.098 0.000 0.216 344 A C 1.939 179.452 177.584 -0.117 0.000 1.186 344 A CA 1.277 53.249 52.037 -0.109 0.000 0.620 344 A CB -0.917 17.965 19.000 -0.195 0.000 0.822 344 A HN 0.294 nan 8.150 nan 0.000 0.443 345 Y N -0.236 120.078 120.300 0.022 0.000 2.181 345 Y HA -0.170 4.439 4.550 0.098 0.000 0.288 345 Y C 2.296 178.277 175.900 0.135 0.000 1.146 345 Y CA 1.371 59.499 58.100 0.047 0.000 1.164 345 Y CB -0.244 38.250 38.460 0.057 0.000 0.982 345 Y HN 0.196 nan 8.280 nan 0.000 0.515 346 L N -0.726 120.689 121.223 0.319 0.000 2.046 346 L HA -0.273 4.126 4.340 0.098 0.000 0.208 346 L C 2.373 179.298 176.870 0.093 0.000 1.077 346 L CA 0.989 56.038 54.840 0.348 0.000 0.747 346 L CB -0.524 41.709 42.059 0.290 0.000 0.896 346 L HN 0.321 nan 8.230 nan 0.000 0.432 347 L N -0.577 120.605 121.223 -0.070 0.000 2.017 347 L HA -0.229 4.169 4.340 0.098 0.000 0.208 347 L C 2.758 179.293 176.870 -0.559 0.000 1.073 347 L CA 1.726 56.332 54.840 -0.391 0.000 0.745 347 L CB -0.619 41.260 42.059 -0.299 0.000 0.894 347 L HN 0.290 nan 8.230 nan 0.000 0.432 348 A N -0.734 121.947 122.820 -0.232 0.000 1.969 348 A HA -0.252 4.126 4.320 0.098 0.000 0.218 348 A C 2.085 179.664 177.584 -0.008 0.000 1.169 348 A CA 1.128 53.074 52.037 -0.151 0.000 0.635 348 A CB -0.642 18.284 19.000 -0.122 0.000 0.810 348 A HN 0.427 nan 8.150 nan 0.000 0.445 349 F N 0.999 120.882 119.950 -0.111 0.000 2.084 349 F HA -0.090 4.494 4.527 0.095 0.000 0.296 349 F C 2.145 177.806 175.800 -0.231 0.000 1.111 349 F CA 1.721 59.718 58.000 -0.005 0.000 1.224 349 F CB -0.953 38.166 39.000 0.198 0.000 0.991 349 F HN 0.500 nan 8.300 nan 0.000 0.471 350 E N -0.815 118.911 120.200 -0.791 0.000 2.085 350 E HA -0.265 4.143 4.350 0.098 0.000 0.194 350 E C 2.215 178.568 176.600 -0.412 0.000 0.994 350 E CA 1.722 57.319 56.400 -1.340 0.000 0.801 350 E CB -0.497 28.186 29.700 -1.695 0.000 0.743 350 E HN 0.652 nan 8.360 nan 0.000 0.453 351 H N -1.714 117.184 119.070 -0.287 0.000 2.387 351 H HA -0.168 4.447 4.556 0.097 0.000 0.299 351 H C 1.904 177.174 175.328 -0.097 0.000 1.090 351 H CA 1.186 57.127 56.048 -0.178 0.000 1.332 351 H CB -0.067 29.592 29.762 -0.171 0.000 1.386 351 H HN 0.288 nan 8.280 nan 0.000 0.516 352 Y N 1.145 121.419 120.300 -0.043 0.000 2.200 352 Y HA -0.227 4.381 4.550 0.096 0.000 0.290 352 Y C 2.396 178.395 175.900 0.165 0.000 1.137 352 Y CA 0.956 59.046 58.100 -0.016 0.000 1.163 352 Y CB -0.449 37.995 38.460 -0.027 0.000 0.988 352 Y HN -0.089 nan 8.280 nan 0.000 0.518 353 V N 1.147 121.186 119.914 0.208 0.000 2.282 353 V HA -0.394 3.784 4.120 0.098 0.000 0.249 353 V C 2.150 178.271 176.094 0.044 0.000 1.057 353 V CA 2.210 64.630 62.300 0.199 0.000 1.032 353 V CB -0.837 31.161 31.823 0.293 0.000 0.645 353 V HN 0.481 nan 8.190 nan 0.000 0.447 354 N N -0.166 118.531 118.700 -0.005 0.000 2.069 354 N HA -0.266 4.533 4.740 0.098 0.000 0.196 354 N C 1.816 177.308 175.510 -0.030 0.000 1.024 354 N CA 2.280 55.319 53.050 -0.018 0.000 0.869 354 N CB -0.651 37.824 38.487 -0.021 0.000 1.035 354 N HN 0.764 nan 8.380 nan 0.000 0.434 355 H N 0.943 119.935 119.070 -0.129 0.000 2.389 355 H HA 0.127 4.741 4.556 0.098 0.000 0.299 355 H C 1.867 177.091 175.328 -0.174 0.000 1.081 355 H CA 1.403 57.381 56.048 -0.116 0.000 1.345 355 H CB 0.195 29.901 29.762 -0.094 0.000 1.393 355 H HN 0.034 nan 8.280 nan 0.000 0.520 356 R N 0.693 121.003 120.500 -0.315 0.000 2.115 356 R HA -0.041 4.358 4.340 0.098 0.000 0.226 356 R C 0.325 176.404 176.300 -0.368 0.000 1.100 356 R CA 0.776 56.650 56.100 -0.377 0.000 0.980 356 R CB -0.086 30.002 30.300 -0.355 0.000 0.875 356 R HN 0.254 nan 8.270 nan 0.000 0.445 357 K N 1.288 121.543 120.400 -0.241 0.000 3.689 357 K HA -0.164 4.215 4.320 0.098 0.000 0.276 357 K C -0.625 175.829 176.600 -0.244 0.000 0.932 357 K CA 0.394 56.566 56.287 -0.193 0.000 0.758 357 K CB -1.288 31.098 32.500 -0.190 0.000 1.500 357 K HN 0.402 nan 8.250 nan 0.000 0.448 358 H N 0.085 118.938 119.070 -0.363 0.000 2.929 358 H HA -0.061 4.552 4.556 0.095 0.000 0.358 358 H C 0.827 176.001 175.328 -0.257 0.000 1.111 358 H CA 0.623 56.422 56.048 -0.414 0.000 1.409 358 H CB 0.600 29.827 29.762 -0.891 0.000 1.373 358 H HN 0.329 nan 8.280 nan 0.000 0.610 359 N N 1.984 120.636 118.700 -0.079 0.000 2.376 359 N HA 0.158 4.957 4.740 0.098 0.000 0.249 359 N C -0.984 174.497 175.510 -0.049 0.000 1.140 359 N CA -0.185 52.826 53.050 -0.066 0.000 0.870 359 N CB 0.072 38.519 38.487 -0.068 0.000 1.124 359 N HN 0.331 nan 8.380 nan 0.000 0.505 360 I N 1.067 121.616 120.570 -0.036 0.000 2.353 360 I HA 0.343 4.571 4.170 0.098 0.000 0.293 360 I C -1.909 174.181 176.117 -0.045 0.000 0.992 360 I CA -2.242 59.036 61.300 -0.037 0.000 1.268 360 I CB 1.181 39.161 38.000 -0.033 0.000 1.387 360 I HN 0.042 nan 8.210 nan 0.000 0.478 361 P HA 0.041 nan 4.420 nan 0.000 0.266 361 P C -0.618 176.546 177.300 -0.227 0.000 1.195 361 P CA 0.185 63.107 63.100 -0.297 0.000 0.768 361 P CB 0.010 31.502 31.700 -0.347 0.000 0.838 362 H N -0.629 118.484 119.070 0.072 0.000 2.713 362 H HA -0.235 4.379 4.556 0.097 0.000 0.311 362 H C 0.707 176.091 175.328 0.093 0.000 1.175 362 H CA 0.102 56.197 56.048 0.080 0.000 1.143 362 H CB -2.314 27.467 29.762 0.033 0.000 1.434 362 H HN 0.358 nan 8.280 nan 0.000 0.418 363 F N 0.147 120.119 119.950 0.036 0.000 2.065 363 F HA -0.286 4.297 4.527 0.092 0.000 0.298 363 F C 2.428 178.300 175.800 0.120 0.000 1.112 363 F CA 2.203 60.193 58.000 -0.016 0.000 1.212 363 F CB -0.220 38.736 39.000 -0.075 0.000 0.975 363 F HN 0.564 nan 8.300 nan 0.000 0.476 364 W N 2.061 123.393 121.300 0.054 0.000 2.379 364 W HA -0.133 4.585 4.660 0.097 0.000 0.307 364 W C -0.920 175.523 176.519 -0.126 0.000 1.200 364 W CA 1.292 58.587 57.345 -0.083 0.000 1.297 364 W CB -1.692 27.758 29.460 -0.016 0.000 1.140 364 W HN 0.022 nan 8.180 nan 0.000 0.507 365 P HA -0.195 nan 4.420 nan 0.000 0.215 365 P C 1.297 178.445 177.300 -0.254 0.000 1.157 365 P CA 2.521 65.462 63.100 -0.264 0.000 0.868 365 P CB -0.306 31.346 31.700 -0.079 0.000 0.788 366 K N -0.874 119.447 120.400 -0.132 0.000 2.063 366 K HA -0.131 4.247 4.320 0.098 0.000 0.208 366 K C 1.800 178.311 176.600 -0.149 0.000 1.048 366 K CA 1.024 57.275 56.287 -0.061 0.000 0.928 366 K CB -0.879 31.660 32.500 0.064 0.000 0.713 366 K HN 0.038 nan 8.250 nan 0.000 0.442 367 L N 0.822 121.864 121.223 -0.302 0.000 2.622 367 L HA -0.017 4.382 4.340 0.098 0.000 0.233 367 L C 1.199 177.761 176.870 -0.513 0.000 1.156 367 L CA 0.953 55.545 54.840 -0.413 0.000 0.866 367 L CB 0.041 41.797 42.059 -0.504 0.000 0.980 367 L HN 0.082 nan 8.230 nan 0.000 0.448 368 L N -1.766 119.116 121.223 -0.568 0.000 2.470 368 L HA 0.179 4.577 4.340 0.098 0.000 0.219 368 L C 1.920 178.589 176.870 -0.334 0.000 1.071 368 L CA 1.074 55.572 54.840 -0.570 0.000 0.850 368 L CB -0.154 41.476 42.059 -0.714 0.000 1.040 368 L HN 0.246 nan 8.230 nan 0.000 0.475 369 M N -1.542 117.894 119.600 -0.273 0.000 2.447 369 M HA -0.035 4.504 4.480 0.098 0.000 0.264 369 M C 1.689 177.877 176.300 -0.185 0.000 1.095 369 M CA 0.563 55.749 55.300 -0.190 0.000 1.125 369 M CB -0.033 32.481 32.600 -0.143 0.000 1.389 369 M HN -0.080 nan 8.290 nan 0.000 0.459 370 K N 0.543 120.801 120.400 -0.237 0.000 2.097 370 K HA -0.013 4.365 4.320 0.098 0.000 0.205 370 K C 1.989 178.473 176.600 -0.194 0.000 1.050 370 K CA 0.985 57.121 56.287 -0.250 0.000 0.938 370 K CB -0.838 31.439 32.500 -0.371 0.000 0.718 370 K HN 0.184 nan 8.250 nan 0.000 0.442 371 V N 1.496 121.299 119.914 -0.186 0.000 2.332 371 V HA -0.269 3.910 4.120 0.098 0.000 0.248 371 V C 2.671 178.698 176.094 -0.111 0.000 1.055 371 V CA 2.457 64.676 62.300 -0.134 0.000 1.038 371 V CB -0.790 30.960 31.823 -0.121 0.000 0.651 371 V HN 0.546 nan 8.190 nan 0.000 0.450 372 T N -1.919 112.565 114.554 -0.116 0.000 2.904 372 T HA -0.193 4.215 4.350 0.098 0.000 0.267 372 T C 1.552 176.203 174.700 -0.082 0.000 1.059 372 T CA 1.542 63.589 62.100 -0.088 0.000 1.137 372 T CB -0.403 68.416 68.868 -0.082 0.000 0.879 372 T HN 0.466 nan 8.240 nan 0.000 0.467 373 D N 1.630 121.971 120.400 -0.099 0.000 2.177 373 D HA -0.120 4.579 4.640 0.098 0.000 0.189 373 D C 2.141 178.390 176.300 -0.085 0.000 1.002 373 D CA 1.510 55.453 54.000 -0.094 0.000 0.845 373 D CB -0.715 40.012 40.800 -0.122 0.000 0.960 373 D HN 0.400 nan 8.370 nan 0.000 0.447 374 L N 0.448 121.611 121.223 -0.099 0.000 2.013 374 L HA -0.197 4.202 4.340 0.098 0.000 0.212 374 L C 2.671 179.505 176.870 -0.059 0.000 1.073 374 L CA 1.343 56.131 54.840 -0.088 0.000 0.753 374 L CB -0.346 41.651 42.059 -0.102 0.000 0.890 374 L HN 0.024 nan 8.230 nan 0.000 0.432 375 R N -0.568 119.901 120.500 -0.052 0.000 2.105 375 R HA -0.164 4.234 4.340 0.098 0.000 0.239 375 R C 2.224 178.511 176.300 -0.022 0.000 1.135 375 R CA 1.397 57.479 56.100 -0.030 0.000 0.967 375 R CB -0.397 29.886 30.300 -0.028 0.000 0.861 375 R HN 0.449 nan 8.270 nan 0.000 0.442 376 M N 0.218 119.799 119.600 -0.031 0.000 2.099 376 M HA -0.119 4.419 4.480 0.098 0.000 0.262 376 M C 2.367 178.660 176.300 -0.012 0.000 1.067 376 M CA 1.510 56.797 55.300 -0.022 0.000 1.124 376 M CB -0.317 32.266 32.600 -0.028 0.000 1.353 376 M HN 0.079 nan 8.290 nan 0.000 0.410 377 I N 0.186 120.744 120.570 -0.021 0.000 2.113 377 I HA -0.284 3.945 4.170 0.098 0.000 0.242 377 I C 2.580 178.705 176.117 0.015 0.000 1.064 377 I CA 1.727 63.019 61.300 -0.012 0.000 1.320 377 I CB -1.059 36.915 38.000 -0.044 0.000 1.028 377 I HN 0.385 nan 8.210 nan 0.000 0.406 378 G N 0.395 109.199 108.800 0.006 0.000 2.469 378 G HA2 -0.158 3.860 3.960 0.098 0.000 0.219 378 G HA3 -0.158 3.860 3.960 0.098 0.000 0.219 378 G C 0.958 175.895 174.900 0.062 0.000 1.150 378 G CA 0.786 45.910 45.100 0.041 0.000 0.763 378 G HN 0.536 nan 8.290 nan 0.000 0.561 382 A N 1.015 123.721 122.820 -0.191 0.000 1.940 382 A HA -0.100 4.278 4.320 0.098 0.000 0.219 382 A C 2.435 179.953 177.584 -0.110 0.000 1.176 382 A CA 2.141 54.092 52.037 -0.144 0.000 0.631 382 A CB -0.684 18.306 19.000 -0.016 0.000 0.814 382 A HN 0.345 nan 8.150 nan 0.000 0.446 383 S N -1.408 114.212 115.700 -0.134 0.000 2.387 383 S HA -0.094 4.434 4.470 0.098 0.000 0.226 383 S C 2.122 176.543 174.600 -0.299 0.000 1.026 383 S CA 1.376 59.451 58.200 -0.208 0.000 0.972 383 S CB -0.206 62.894 63.200 -0.166 0.000 0.814 383 S HN 0.681 nan 8.310 nan 0.000 0.477 384 R N -0.399 119.996 120.500 -0.175 0.000 2.161 384 R HA 0.077 4.475 4.340 0.098 0.000 0.213 384 R C 1.936 178.215 176.300 -0.035 0.000 1.055 384 R CA 0.720 56.773 56.100 -0.078 0.000 0.996 384 R CB -0.360 29.959 30.300 0.032 0.000 0.901 384 R HN 0.406 nan 8.270 nan 0.000 0.456 385 F N 1.078 120.850 119.950 -0.297 0.000 2.134 385 F HA -0.104 4.481 4.527 0.097 0.000 0.299 385 F C 1.471 177.213 175.800 -0.097 0.000 1.097 385 F CA 1.430 59.303 58.000 -0.211 0.000 1.264 385 F CB -0.093 38.630 39.000 -0.462 0.000 1.001 385 F HN -0.021 nan 8.300 nan 0.000 0.479 386 L N -0.723 120.384 121.223 -0.194 0.000 2.131 386 L HA -0.245 4.153 4.340 0.098 0.000 0.210 386 L C 2.290 179.090 176.870 -0.118 0.000 1.092 386 L CA 1.599 56.308 54.840 -0.219 0.000 0.759 386 L CB -0.899 41.084 42.059 -0.127 0.000 0.903 386 L HN 0.268 nan 8.230 nan 0.000 0.435 387 H N -1.481 117.506 119.070 -0.139 0.000 2.482 387 H HA -0.002 4.612 4.556 0.097 0.000 0.286 387 H C 2.367 177.631 175.328 -0.107 0.000 1.017 387 H CA 0.403 56.389 56.048 -0.103 0.000 1.322 387 H CB 0.197 29.928 29.762 -0.052 0.000 1.426 387 H HN 0.263 nan 8.280 nan 0.000 0.546 388 M N 0.437 120.049 119.600 0.020 0.000 2.267 388 M HA -0.176 4.362 4.480 0.098 0.000 0.263 388 M C 1.996 178.271 176.300 -0.041 0.000 1.063 388 M CA 1.555 56.882 55.300 0.044 0.000 1.090 388 M CB 0.086 32.820 32.600 0.223 0.000 1.392 388 M HN 0.121 nan 8.290 nan 0.000 0.422 389 K N -0.587 119.612 120.400 -0.335 0.000 2.284 389 K HA 0.029 4.407 4.320 0.098 0.000 0.198 389 K C 1.716 178.138 176.600 -0.297 0.000 1.048 389 K CA 0.377 56.334 56.287 -0.549 0.000 0.987 389 K CB 0.378 32.432 32.500 -0.744 0.000 0.800 389 K HN 0.130 nan 8.250 nan 0.000 0.486 390 V N 1.529 121.338 119.914 -0.175 0.000 2.427 390 V HA -0.145 4.034 4.120 0.098 0.000 0.248 390 V C 1.094 177.133 176.094 -0.091 0.000 1.051 390 V CA 1.462 63.696 62.300 -0.110 0.000 1.048 390 V CB -0.136 31.647 31.823 -0.066 0.000 0.666 390 V HN 0.245 nan 8.190 nan 0.000 0.456 394 T N -1.486 113.141 114.554 0.120 0.000 2.822 394 T HA -0.232 4.177 4.350 0.098 0.000 0.270 394 T C 1.348 176.226 174.700 0.297 0.000 1.064 394 T CA 1.727 63.917 62.100 0.149 0.000 1.131 394 T CB -0.097 68.793 68.868 0.037 0.000 0.858 394 T HN 0.788 nan 8.240 nan 0.000 0.483 395 E N 1.427 121.764 120.200 0.228 0.000 2.219 395 E HA -0.168 4.240 4.350 0.098 0.000 0.198 395 E C 1.813 178.566 176.600 0.255 0.000 0.998 395 E CA 1.037 57.558 56.400 0.201 0.000 0.818 395 E CB -0.441 29.342 29.700 0.138 0.000 0.741 395 E HN 0.564 nan 8.360 nan 0.000 0.477 396 L N -0.277 121.165 121.223 0.365 0.000 2.554 396 L HA 0.210 4.608 4.340 0.098 0.000 0.225 396 L C -0.033 177.017 176.870 0.299 0.000 1.104 396 L CA -0.405 54.621 54.840 0.310 0.000 0.866 396 L CB 0.279 42.527 42.059 0.315 0.000 1.047 396 L HN 0.028 nan 8.230 nan 0.000 0.468 397 F N 0.970 121.146 119.950 0.376 0.000 2.385 397 F HA 0.380 4.966 4.527 0.098 0.000 0.360 397 F C -2.039 173.981 175.800 0.367 0.000 1.122 397 F CA -3.121 55.181 58.000 0.504 0.000 1.090 397 F CB 0.248 39.487 39.000 0.399 0.000 1.150 397 F HN -0.284 nan 8.300 nan 0.000 0.472 398 P HA 0.045 nan 4.420 nan 0.000 0.268 398 P C -1.779 175.724 177.300 0.338 0.000 1.204 398 P CA -0.938 62.358 63.100 0.328 0.000 0.768 398 P CB 0.390 32.241 31.700 0.252 0.000 0.842 399 P HA -0.240 nan 4.420 nan 0.000 0.217 399 P C 1.381 178.774 177.300 0.154 0.000 1.158 399 P CA 1.270 64.471 63.100 0.169 0.000 0.887 399 P CB -0.029 31.741 31.700 0.116 0.000 0.792 400 L N -1.314 119.998 121.223 0.148 0.000 2.056 400 L HA -0.102 4.297 4.340 0.098 0.000 0.207 400 L C 2.500 179.446 176.870 0.127 0.000 1.078 400 L CA 1.589 56.490 54.840 0.102 0.000 0.749 400 L CB -1.704 40.402 42.059 0.078 0.000 0.901 400 L HN -0.181 nan 8.230 nan 0.000 0.433 401 F N -0.186 119.810 119.950 0.078 0.000 2.069 401 F HA -0.243 4.343 4.527 0.098 0.000 0.298 401 F C 2.173 178.107 175.800 0.224 0.000 1.113 401 F CA 1.790 59.883 58.000 0.155 0.000 1.214 401 F CB -0.750 38.426 39.000 0.294 0.000 0.978 401 F HN 0.060 nan 8.300 nan 0.000 0.474 402 L N 0.053 121.384 121.223 0.180 0.000 1.990 402 L HA -0.270 4.129 4.340 0.098 0.000 0.213 402 L C 2.608 179.504 176.870 0.044 0.000 1.072 402 L CA 2.054 56.979 54.840 0.141 0.000 0.755 402 L CB -0.790 41.361 42.059 0.154 0.000 0.889 402 L HN 0.229 nan 8.230 nan 0.000 0.432 403 E N -0.440 119.769 120.200 0.015 0.000 2.038 403 E HA -0.217 4.191 4.350 0.098 0.000 0.195 403 E C 2.096 178.617 176.600 -0.133 0.000 1.000 403 E CA 1.841 58.222 56.400 -0.032 0.000 0.803 403 E CB 0.014 29.705 29.700 -0.014 0.000 0.750 403 E HN 0.347 nan 8.360 nan 0.000 0.448 404 V N -0.136 119.602 119.914 -0.294 0.000 2.594 404 V HA -0.202 3.977 4.120 0.098 0.000 0.253 404 V C 1.614 177.363 176.094 -0.576 0.000 1.069 404 V CA 1.557 63.532 62.300 -0.541 0.000 1.082 404 V CB -0.510 30.750 31.823 -0.939 0.000 0.680 404 V HN 0.232 nan 8.190 nan 0.000 0.469 405 F N -0.832 118.951 119.950 -0.278 0.000 2.682 405 F HA 0.337 4.923 4.527 0.098 0.000 0.308 405 F C 1.109 176.766 175.800 -0.239 0.000 1.093 405 F CA -0.420 57.276 58.000 -0.508 0.000 1.244 405 F CB 0.459 38.633 39.000 -1.377 0.000 1.052 405 F HN 0.114 nan 8.300 nan 0.000 0.573 406 E N 1.197 121.451 120.200 0.090 0.000 2.331 406 E HA 0.067 4.475 4.350 0.098 0.000 0.272 406 E C -0.381 176.275 176.600 0.094 0.000 1.036 406 E CA -0.602 55.896 56.400 0.163 0.000 0.864 406 E CB 0.822 30.591 29.700 0.115 0.000 1.035 406 E HN 0.035 nan 8.360 nan 0.000 0.408 407 D N 0.000 120.455 120.400 0.092 0.000 6.856 407 D HA 0.000 4.699 4.640 0.098 0.000 0.175 407 D CA 0.000 54.036 54.000 0.060 0.000 0.868 407 D CB 0.000 40.830 40.800 0.051 0.000 0.688 407 D HN 0.000 nan 8.370 nan 0.000 0.683