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_A 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 0.000 176.242 176.600 -0.596 0.000 1.382 155 E CA 0.000 56.167 56.400 -0.388 0.000 0.976 155 E CB 0.000 29.612 29.700 -0.146 0.000 0.812 156 F N 0.519 120.440 119.950 -0.049 0.000 2.561 156 F HA 0.449 4.976 4.527 -0.000 0.000 0.321 156 F C -0.117 175.665 175.800 -0.031 0.000 1.065 156 F CA -1.288 56.684 58.000 -0.048 0.000 0.934 156 F CB 1.180 40.134 39.000 -0.076 0.000 1.215 156 F HN 0.272 nan 8.300 nan 0.000 0.471 157 L N 3.978 125.298 121.223 0.162 0.000 2.426 157 L HA 0.154 4.494 4.340 -0.000 0.000 0.271 157 L C -1.194 175.730 176.870 0.091 0.000 1.169 157 L CA -1.874 53.021 54.840 0.092 0.000 0.836 157 L CB 0.213 42.312 42.059 0.066 0.000 1.112 157 L HN 0.382 nan 8.230 nan 0.000 0.465 158 P HA -0.190 nan 4.420 nan 0.000 0.220 158 P C 1.624 178.952 177.300 0.047 0.000 1.144 158 P CA 0.857 63.988 63.100 0.051 0.000 0.800 158 P CB 0.370 32.093 31.700 0.038 0.000 0.772 159 L N 0.771 122.022 121.223 0.047 0.000 2.027 159 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 159 L C 1.573 178.471 176.870 0.046 0.000 1.074 159 L CA 2.164 57.029 54.840 0.041 0.000 0.745 159 L CB -1.364 40.718 42.059 0.038 0.000 0.898 159 L HN -0.231 nan 8.230 nan 0.000 0.433 160 D N -0.644 119.790 120.400 0.057 0.000 2.269 160 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 160 D C 2.049 178.361 176.300 0.020 0.000 0.963 160 D CA 0.930 54.958 54.000 0.047 0.000 0.864 160 D CB 0.102 40.946 40.800 0.073 0.000 0.936 160 D HN 0.543 nan 8.370 nan 0.000 0.505 161 E N -0.087 120.128 120.200 0.025 0.000 2.208 161 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 161 E C 1.916 178.567 176.600 0.085 0.000 0.988 161 E CA 0.525 56.935 56.400 0.017 0.000 0.828 161 E CB 0.285 29.998 29.700 0.022 0.000 0.763 161 E HN -0.092 nan 8.360 nan 0.000 0.478 162 R N 0.363 120.901 120.500 0.063 0.000 2.093 162 R HA 0.085 4.425 4.340 -0.000 0.000 0.224 162 R C 1.867 178.196 176.300 0.047 0.000 1.101 162 R CA 1.461 57.592 56.100 0.052 0.000 0.979 162 R CB -0.646 29.674 30.300 0.035 0.000 0.877 162 R HN 0.137 nan 8.270 nan 0.000 0.441 163 A N -0.144 122.706 122.820 0.050 0.000 1.933 163 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 163 A C 2.098 179.707 177.584 0.041 0.000 1.175 163 A CA 1.362 53.420 52.037 0.035 0.000 0.628 163 A CB -0.831 18.190 19.000 0.035 0.000 0.814 163 A HN 0.467 nan 8.150 nan 0.000 0.444 164 F N 0.871 120.772 119.950 -0.081 0.000 2.075 164 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 164 F C 2.263 178.012 175.800 -0.084 0.000 1.113 164 F CA 2.204 60.141 58.000 -0.105 0.000 1.218 164 F CB -0.342 38.562 39.000 -0.159 0.000 0.984 164 F HN 0.339 nan 8.300 nan 0.000 0.472 165 E N 0.180 120.392 120.200 0.020 0.000 2.058 165 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 165 E C 2.271 178.794 176.600 -0.130 0.000 0.997 165 E CA 1.454 57.809 56.400 -0.074 0.000 0.801 165 E CB -0.311 29.407 29.700 0.029 0.000 0.746 165 E HN 0.387 nan 8.360 nan 0.000 0.450 166 K N 0.316 120.669 120.400 -0.079 0.000 2.026 166 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 166 K C 2.155 178.689 176.600 -0.110 0.000 1.048 166 K CA 1.698 57.942 56.287 -0.072 0.000 0.929 166 K CB -0.018 32.459 32.500 -0.038 0.000 0.713 166 K HN 0.067 nan 8.250 nan 0.000 0.439 167 T N 1.408 115.873 114.554 -0.148 0.000 2.737 167 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 167 T C 1.789 176.353 174.700 -0.228 0.000 1.038 167 T CA 1.008 63.009 62.100 -0.165 0.000 1.144 167 T CB -0.055 68.717 68.868 -0.159 0.000 0.866 167 T HN 0.072 nan 8.240 nan 0.000 0.434 168 L N 0.738 121.740 121.223 -0.368 0.000 2.270 168 L HA 0.054 4.394 4.340 -0.000 0.000 0.210 168 L C 2.780 179.484 176.870 -0.277 0.000 1.104 168 L CA 1.134 55.732 54.840 -0.403 0.000 0.804 168 L CB -0.861 40.769 42.059 -0.716 0.000 0.937 168 L HN 0.219 nan 8.230 nan 0.000 0.450 169 T N 0.601 115.024 114.554 -0.219 0.000 2.684 169 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 169 T C -0.609 174.016 174.700 -0.125 0.000 1.036 169 T CA 1.834 63.849 62.100 -0.143 0.000 1.148 169 T CB -1.067 67.749 68.868 -0.087 0.000 0.863 169 T HN 0.279 nan 8.240 nan 0.000 0.436 170 P HA 0.092 nan 4.420 nan 0.000 0.223 170 P C 1.319 178.562 177.300 -0.095 0.000 1.151 170 P CA 0.707 63.758 63.100 -0.082 0.000 0.787 170 P CB -0.148 31.516 31.700 -0.061 0.000 0.788 171 I N -0.359 120.136 120.570 -0.124 0.000 2.252 171 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 171 I C 2.552 178.563 176.117 -0.177 0.000 1.102 171 I CA 1.337 62.567 61.300 -0.116 0.000 1.385 171 I CB -0.609 37.309 38.000 -0.137 0.000 1.064 171 I HN -0.192 nan 8.210 nan 0.000 0.414 172 I N -0.657 119.758 120.570 -0.260 0.000 2.286 172 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 172 I C 2.428 178.165 176.117 -0.633 0.000 1.104 172 I CA 1.057 62.093 61.300 -0.440 0.000 1.397 172 I CB -0.298 37.465 38.000 -0.394 0.000 1.072 172 I HN 0.230 nan 8.210 nan 0.000 0.417 173 Q N 0.590 120.195 119.800 -0.324 0.000 2.170 173 Q HA -0.222 4.118 4.340 -0.000 0.000 0.203 173 Q C 2.015 177.916 176.000 -0.166 0.000 0.976 173 Q CA 1.494 57.204 55.803 -0.155 0.000 0.858 173 Q CB 0.143 28.863 28.738 -0.030 0.000 0.907 173 Q HN 0.451 nan 8.270 nan 0.000 0.433 174 E N -1.008 119.084 120.200 -0.180 0.000 2.051 174 E HA -0.191 4.159 4.350 -0.000 0.000 0.189 174 E C 1.562 177.886 176.600 -0.461 0.000 0.979 174 E CA 0.834 57.140 56.400 -0.156 0.000 0.803 174 E CB -0.155 29.544 29.700 -0.001 0.000 0.761 174 E HN 0.375 nan 8.360 nan 0.000 0.451 175 Y N 0.963 120.841 120.300 -0.703 0.000 2.102 175 Y HA -0.309 4.241 4.550 -0.000 0.000 0.280 175 Y C 1.618 177.172 175.900 -0.578 0.000 1.178 175 Y CA 1.754 59.290 58.100 -0.941 0.000 1.146 175 Y CB -0.736 37.388 38.460 -0.560 0.000 0.968 175 Y HN 0.048 nan 8.280 nan 0.000 0.504 176 F N -0.070 119.498 119.950 -0.637 0.000 2.411 176 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 176 F C 2.096 177.608 175.800 -0.481 0.000 1.077 176 F CA 1.036 58.620 58.000 -0.693 0.000 1.439 176 F CB -0.037 38.466 39.000 -0.827 0.000 1.085 176 F HN 0.195 nan 8.300 nan 0.000 0.564 177 E N -1.121 118.921 120.200 -0.264 0.000 2.290 177 E HA -0.054 4.296 4.350 -0.000 0.000 0.199 177 E C 1.848 178.393 176.600 -0.093 0.000 0.912 177 E CA 0.629 56.957 56.400 -0.120 0.000 0.924 177 E CB -0.108 29.560 29.700 -0.054 0.000 0.901 177 E HN 0.534 nan 8.360 nan 0.000 0.487 178 H N -2.920 116.109 119.070 -0.069 0.000 2.604 178 H HA 0.298 4.853 4.556 -0.000 0.000 0.273 178 H C 1.265 176.566 175.328 -0.044 0.000 0.971 178 H CA 0.784 56.811 56.048 -0.034 0.000 1.249 178 H CB 0.607 30.369 29.762 0.001 0.000 1.449 178 H HN 0.191 nan 8.280 nan 0.000 0.512 179 G N 1.699 110.406 108.800 -0.155 0.000 2.168 179 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.263 179 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.263 179 G C -0.139 174.980 174.900 0.364 0.000 0.977 179 G CA 0.541 45.583 45.100 -0.097 0.000 0.659 179 G HN 0.616 nan 8.290 nan 0.000 0.533 180 D N 0.398 121.187 120.400 0.648 0.000 2.374 180 D HA 0.441 5.081 4.640 -0.000 0.000 0.240 180 D C 1.551 178.069 176.300 0.363 0.000 1.229 180 D CA 0.441 54.673 54.000 0.385 0.000 0.895 180 D CB 0.577 41.453 40.800 0.127 0.000 1.046 180 D HN 0.045 nan 8.370 nan 0.000 0.498 181 T N 3.061 117.756 114.554 0.235 0.000 2.821 181 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 181 T C 1.663 176.362 174.700 -0.002 0.000 1.046 181 T CA 0.722 62.848 62.100 0.042 0.000 1.139 181 T CB -0.043 68.844 68.868 0.031 0.000 0.871 181 T HN 0.507 nan 8.240 nan 0.000 0.454 182 N N 0.654 119.369 118.700 0.025 0.000 2.188 182 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 182 N C 1.953 177.453 175.510 -0.017 0.000 1.018 182 N CA 1.077 54.125 53.050 -0.003 0.000 0.858 182 N CB -0.030 38.457 38.487 0.001 0.000 0.989 182 N HN 0.527 nan 8.380 nan 0.000 0.426 183 E N 0.282 120.475 120.200 -0.012 0.000 2.051 183 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 183 E C 2.003 178.591 176.600 -0.021 0.000 0.991 183 E CA 1.007 57.380 56.400 -0.044 0.000 0.799 183 E CB 0.198 29.813 29.700 -0.143 0.000 0.748 183 E HN 0.147 nan 8.360 nan 0.000 0.449 184 V N 1.361 121.278 119.914 0.004 0.000 2.295 184 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 184 V C 2.486 178.533 176.094 -0.079 0.000 1.049 184 V CA 1.806 64.071 62.300 -0.059 0.000 1.024 184 V CB -0.952 30.764 31.823 -0.178 0.000 0.648 184 V HN 0.411 nan 8.190 nan 0.000 0.447 185 A N -0.086 122.691 122.820 -0.072 0.000 1.873 185 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 185 A C 2.185 179.742 177.584 -0.045 0.000 1.193 185 A CA 2.265 54.267 52.037 -0.059 0.000 0.629 185 A CB -0.612 18.362 19.000 -0.045 0.000 0.826 185 A HN 0.638 nan 8.150 nan 0.000 0.447 186 E N -0.897 119.279 120.200 -0.038 0.000 2.085 186 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 186 E C 2.135 178.713 176.600 -0.036 0.000 0.994 186 E CA 1.476 57.856 56.400 -0.033 0.000 0.801 186 E CB -0.270 29.411 29.700 -0.032 0.000 0.743 186 E HN 0.654 nan 8.360 nan 0.000 0.453 187 M N 0.336 119.911 119.600 -0.043 0.000 2.159 187 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 187 M C 2.185 178.455 176.300 -0.051 0.000 1.063 187 M CA 1.232 56.505 55.300 -0.046 0.000 1.110 187 M CB -0.087 32.483 32.600 -0.050 0.000 1.374 187 M HN 0.145 nan 8.290 nan 0.000 0.411 188 L N -1.134 120.056 121.223 -0.056 0.000 2.217 188 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 188 L C 2.523 179.375 176.870 -0.030 0.000 1.107 188 L CA 0.811 55.621 54.840 -0.051 0.000 0.783 188 L CB -0.614 41.410 42.059 -0.058 0.000 0.919 188 L HN 0.310 nan 8.230 nan 0.000 0.442 189 R N 0.371 120.854 120.500 -0.028 0.000 2.075 189 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 189 R C 1.680 177.971 176.300 -0.015 0.000 1.126 189 R CA 1.547 57.636 56.100 -0.018 0.000 0.963 189 R CB 0.023 30.312 30.300 -0.019 0.000 0.858 189 R HN 0.284 nan 8.270 nan 0.000 0.435 190 D N 0.319 120.707 120.400 -0.020 0.000 2.312 190 D HA -0.098 4.541 4.640 -0.000 0.000 0.211 190 D C 1.631 177.922 176.300 -0.016 0.000 0.964 190 D CA 0.781 54.770 54.000 -0.018 0.000 0.877 190 D CB 0.127 40.914 40.800 -0.022 0.000 0.924 190 D HN 0.309 nan 8.370 nan 0.000 0.515 191 L N -0.013 121.199 121.223 -0.019 0.000 2.418 191 L HA -0.005 4.335 4.340 -0.000 0.000 0.218 191 L C 0.358 177.229 176.870 0.002 0.000 1.125 191 L CA -0.109 54.722 54.840 -0.014 0.000 0.835 191 L CB -0.417 41.627 42.059 -0.026 0.000 0.953 191 L HN -0.029 nan 8.230 nan 0.000 0.454 192 N N 1.323 120.024 118.700 0.002 0.000 2.669 192 N HA -0.212 4.528 4.740 -0.000 0.000 0.266 192 N C -0.548 174.974 175.510 0.020 0.000 1.024 192 N CA 0.347 53.403 53.050 0.009 0.000 0.766 192 N CB -1.134 37.358 38.487 0.008 0.000 0.898 192 N HN 0.232 nan 8.380 nan 0.000 0.548 193 L N 0.168 121.407 121.223 0.026 0.000 2.410 193 L HA 0.366 4.706 4.340 -0.000 0.000 0.273 193 L C 1.964 178.850 176.870 0.027 0.000 1.152 193 L CA 0.070 54.933 54.840 0.037 0.000 0.855 193 L CB 0.637 42.738 42.059 0.069 0.000 1.129 193 L HN 0.392 nan 8.230 nan 0.000 0.463 194 G N 1.797 110.615 108.800 0.029 0.000 3.197 194 G HA2 0.004 3.964 3.960 -0.000 0.000 0.167 194 G HA3 0.004 3.964 3.960 -0.000 0.000 0.167 194 G C 0.678 175.611 174.900 0.055 0.000 1.914 194 G CA -0.172 44.957 45.100 0.048 0.000 0.956 194 G HN 0.737 nan 8.290 nan 0.000 0.480 195 E N 0.547 120.816 120.200 0.115 0.000 2.511 195 E HA 0.029 4.379 4.350 -0.000 0.000 0.196 195 E C 2.092 178.781 176.600 0.148 0.000 1.066 195 E CA 0.081 56.571 56.400 0.149 0.000 0.871 195 E CB -0.081 29.731 29.700 0.187 0.000 0.863 195 E HN 0.541 nan 8.360 nan 0.000 0.520 196 M N -1.455 118.120 119.600 -0.042 0.000 2.530 196 M HA 0.230 4.710 4.480 -0.000 0.000 0.231 196 M C 1.002 177.134 176.300 -0.280 0.000 1.180 196 M CA 0.332 55.378 55.300 -0.423 0.000 0.985 196 M CB 0.212 32.218 32.600 -0.991 0.000 1.623 196 M HN -0.194 nan 8.290 nan 0.000 0.475 197 K N 1.451 121.804 120.400 -0.078 0.000 2.097 197 K HA -0.077 4.242 4.320 -0.000 0.000 0.205 197 K C 2.190 178.778 176.600 -0.020 0.000 1.050 197 K CA 1.820 58.102 56.287 -0.008 0.000 0.938 197 K CB -0.046 32.460 32.500 0.009 0.000 0.718 197 K HN 0.619 nan 8.250 nan 0.000 0.442 198 S N -0.061 115.611 115.700 -0.047 0.000 2.507 198 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 198 S C 1.918 176.469 174.600 -0.083 0.000 0.988 198 S CA 0.920 59.093 58.200 -0.045 0.000 0.944 198 S CB -0.185 63.005 63.200 -0.016 0.000 0.762 198 S HN 0.350 nan 8.310 nan 0.000 0.526 199 G N 1.025 109.730 108.800 -0.159 0.000 2.511 199 G HA2 0.026 3.986 3.960 -0.000 0.000 0.217 199 G HA3 0.026 3.986 3.960 -0.000 0.000 0.217 199 G C 1.267 176.265 174.900 0.164 0.000 1.133 199 G CA 0.657 45.649 45.100 -0.181 0.000 0.792 199 G HN 0.483 nan 8.290 nan 0.000 0.539 200 V N 1.793 121.829 119.914 0.203 0.000 2.270 200 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 200 V C 0.238 176.316 176.094 -0.026 0.000 1.043 200 V CA 1.956 64.332 62.300 0.126 0.000 1.014 200 V CB -1.136 30.717 31.823 0.050 0.000 0.645 200 V HN 0.251 nan 8.190 nan 0.000 0.447 201 P HA -0.049 nan 4.420 nan 0.000 0.219 201 P C 1.879 179.027 177.300 -0.253 0.000 1.150 201 P CA 0.964 63.947 63.100 -0.194 0.000 0.814 201 P CB -0.054 31.503 31.700 -0.238 0.000 0.787 202 V N -0.299 119.507 119.914 -0.181 0.000 2.307 202 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 202 V C 2.355 178.391 176.094 -0.096 0.000 1.045 202 V CA 1.562 63.764 62.300 -0.163 0.000 1.024 202 V CB -1.244 30.520 31.823 -0.098 0.000 0.651 202 V HN 0.057 nan 8.190 nan 0.000 0.449 203 L N 0.892 122.107 121.223 -0.014 0.000 2.017 203 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 203 L C 2.468 179.320 176.870 -0.030 0.000 1.073 203 L CA 2.382 57.227 54.840 0.008 0.000 0.745 203 L CB -0.999 41.091 42.059 0.051 0.000 0.894 203 L HN 0.222 nan 8.230 nan 0.000 0.432 204 A N -1.260 121.521 122.820 -0.065 0.000 1.902 204 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 204 A C 2.284 179.870 177.584 0.003 0.000 1.181 204 A CA 2.048 54.065 52.037 -0.032 0.000 0.623 204 A CB -1.099 17.852 19.000 -0.082 0.000 0.818 204 A HN 0.316 nan 8.150 nan 0.000 0.443 205 V N 0.835 120.633 119.914 -0.193 0.000 2.307 205 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 205 V C 3.015 179.044 176.094 -0.108 0.000 1.045 205 V CA 2.393 64.473 62.300 -0.366 0.000 1.024 205 V CB -0.763 30.633 31.823 -0.712 0.000 0.651 205 V HN 0.815 nan 8.190 nan 0.000 0.449 206 S N -0.309 115.353 115.700 -0.063 0.000 2.402 206 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 206 S C 1.928 176.566 174.600 0.063 0.000 1.021 206 S CA 1.026 59.230 58.200 0.008 0.000 0.974 206 S CB -0.463 62.738 63.200 0.001 0.000 0.800 206 S HN 0.312 nan 8.310 nan 0.000 0.484 207 L N 2.208 123.487 121.223 0.094 0.000 2.027 207 L HA 0.171 4.511 4.340 -0.000 0.000 0.206 207 L C 2.996 179.983 176.870 0.196 0.000 1.074 207 L CA 1.470 56.411 54.840 0.168 0.000 0.745 207 L CB -1.649 40.547 42.059 0.228 0.000 0.898 207 L HN 0.426 nan 8.230 nan 0.000 0.433 208 A N -0.771 122.185 122.820 0.227 0.000 1.908 208 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 208 A C 2.321 179.977 177.584 0.120 0.000 1.181 208 A CA 1.719 53.832 52.037 0.127 0.000 0.627 208 A CB -0.838 18.341 19.000 0.299 0.000 0.818 208 A HN 0.403 nan 8.150 nan 0.000 0.445 209 L N -0.741 120.576 121.223 0.157 0.000 2.081 209 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 209 L C 2.256 179.172 176.870 0.077 0.000 1.080 209 L CA 1.717 56.637 54.840 0.134 0.000 0.754 209 L CB -0.475 41.660 42.059 0.127 0.000 0.893 209 L HN 0.470 nan 8.230 nan 0.000 0.433 210 E N -0.520 119.722 120.200 0.070 0.000 2.489 210 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 210 E C 1.043 177.667 176.600 0.040 0.000 1.057 210 E CA 0.116 56.547 56.400 0.052 0.000 0.866 210 E CB 0.234 29.969 29.700 0.058 0.000 0.916 210 E HN 0.488 nan 8.360 nan 0.000 0.500 211 G N 0.716 109.535 108.800 0.033 0.000 2.828 211 G HA2 0.291 4.251 3.960 -0.000 0.000 0.244 211 G HA3 0.291 4.251 3.960 -0.000 0.000 0.244 211 G C -0.557 174.247 174.900 -0.160 0.000 1.365 211 G CA -0.747 44.361 45.100 0.014 0.000 1.041 211 G HN -0.076 nan 8.290 nan 0.000 0.560 212 K N -0.315 119.799 120.400 -0.477 0.000 2.276 212 K HA 0.350 4.670 4.320 -0.000 0.000 0.259 212 K C 1.418 177.774 176.600 -0.406 0.000 1.001 212 K CA 0.236 56.211 56.287 -0.520 0.000 0.927 212 K CB 1.099 33.144 32.500 -0.758 0.000 0.969 212 K HN 0.378 nan 8.250 nan 0.000 0.490 213 A N 1.440 124.110 122.820 -0.250 0.000 1.978 213 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 213 A C 2.133 179.617 177.584 -0.166 0.000 1.170 213 A CA 2.173 54.112 52.037 -0.165 0.000 0.636 213 A CB -0.810 18.115 19.000 -0.124 0.000 0.810 213 A HN 0.812 nan 8.150 nan 0.000 0.448 214 S N -1.006 114.562 115.700 -0.220 0.000 2.447 214 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 214 S C 1.688 176.257 174.600 -0.053 0.000 1.006 214 S CA 1.198 59.316 58.200 -0.136 0.000 0.957 214 S CB -0.716 62.406 63.200 -0.130 0.000 0.773 214 S HN 0.662 nan 8.310 nan 0.000 0.507 215 H N 1.990 120.910 119.070 -0.250 0.000 2.491 215 H HA 0.192 4.748 4.556 -0.000 0.000 0.290 215 H C 2.263 177.506 175.328 -0.142 0.000 1.050 215 H CA 1.137 56.904 56.048 -0.467 0.000 1.309 215 H CB -0.216 28.944 29.762 -1.004 0.000 1.392 215 H HN 0.545 nan 8.280 nan 0.000 0.554 216 R N 0.315 120.862 120.500 0.078 0.000 2.062 216 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 216 R C 2.164 178.542 176.300 0.129 0.000 1.128 216 R CA 1.190 57.391 56.100 0.167 0.000 0.960 216 R CB -0.039 30.201 30.300 -0.100 0.000 0.855 216 R HN 0.221 nan 8.270 nan 0.000 0.432 217 E N 1.582 121.805 120.200 0.039 0.000 2.058 217 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 217 E C 1.975 178.686 176.600 0.185 0.000 0.997 217 E CA 1.629 58.069 56.400 0.065 0.000 0.801 217 E CB -0.153 29.558 29.700 0.019 0.000 0.746 217 E HN 0.208 nan 8.360 nan 0.000 0.450 218 M N -0.315 119.418 119.600 0.221 0.000 2.149 218 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 218 M C 2.171 178.808 176.300 0.562 0.000 1.064 218 M CA 1.960 57.462 55.300 0.336 0.000 1.102 218 M CB -0.374 32.362 32.600 0.226 0.000 1.369 218 M HN 0.120 nan 8.290 nan 0.000 0.408 219 T N -0.090 114.812 114.554 0.581 0.000 2.777 219 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 219 T C 2.018 176.952 174.700 0.390 0.000 1.040 219 T CA 1.660 64.075 62.100 0.526 0.000 1.141 219 T CB -0.179 69.011 68.868 0.536 0.000 0.868 219 T HN 0.335 nan 8.240 nan 0.000 0.444 220 S N 1.043 117.017 115.700 0.457 0.000 2.359 220 S HA -0.117 4.352 4.470 -0.000 0.000 0.224 220 S C 2.084 176.817 174.600 0.223 0.000 1.035 220 S CA 1.193 59.606 58.200 0.354 0.000 1.018 220 S CB -0.193 63.170 63.200 0.272 0.000 0.876 220 S HN 0.521 nan 8.310 nan 0.000 0.448 221 K N 0.495 121.023 120.400 0.213 0.000 2.057 221 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 221 K C 2.093 178.762 176.600 0.115 0.000 1.049 221 K CA 1.042 57.428 56.287 0.165 0.000 0.931 221 K CB -0.359 32.260 32.500 0.198 0.000 0.714 221 K HN 0.196 nan 8.250 nan 0.000 0.440 222 L N 1.542 122.825 121.223 0.100 0.000 2.046 222 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 222 L C 1.903 178.741 176.870 -0.052 0.000 1.077 222 L CA 1.488 56.267 54.840 -0.102 0.000 0.747 222 L CB -0.271 41.590 42.059 -0.330 0.000 0.896 222 L HN 0.123 nan 8.230 nan 0.000 0.432 223 L N -1.493 119.745 121.223 0.025 0.000 2.017 223 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 223 L C 2.704 179.602 176.870 0.046 0.000 1.073 223 L CA 1.496 56.358 54.840 0.037 0.000 0.745 223 L CB -1.051 41.068 42.059 0.100 0.000 0.894 223 L HN 0.362 nan 8.230 nan 0.000 0.432 224 S N -0.002 115.738 115.700 0.067 0.000 2.359 224 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 224 S C 1.603 176.221 174.600 0.030 0.000 1.035 224 S CA 1.936 60.169 58.200 0.054 0.000 1.018 224 S CB -0.208 63.031 63.200 0.064 0.000 0.876 224 S HN 0.399 nan 8.310 nan 0.000 0.448 225 D N 0.990 121.401 120.400 0.019 0.000 2.149 225 D HA 0.036 4.676 4.640 -0.000 0.000 0.201 225 D C 1.897 178.189 176.300 -0.014 0.000 0.972 225 D CA 0.807 54.809 54.000 0.003 0.000 0.835 225 D CB -0.339 40.459 40.800 -0.003 0.000 0.966 225 D HN 0.394 nan 8.370 nan 0.000 0.476 226 L N -0.005 121.200 121.223 -0.030 0.000 2.217 226 L HA -0.000 4.340 4.340 -0.000 0.000 0.211 226 L C 1.128 177.989 176.870 -0.015 0.000 1.107 226 L CA 0.033 54.851 54.840 -0.037 0.000 0.783 226 L CB -0.028 41.994 42.059 -0.061 0.000 0.919 226 L HN 0.077 nan 8.230 nan 0.000 0.442 227 C N 1.448 120.748 119.300 -0.001 0.000 2.627 227 C HA 0.441 4.901 4.460 -0.000 0.000 0.404 227 C C 1.586 176.581 174.990 0.008 0.000 1.340 227 C CA 0.352 59.376 59.018 0.009 0.000 1.758 227 C CB -0.963 26.791 27.740 0.022 0.000 2.501 227 C HN 0.812 nan 8.230 nan 0.000 0.588 228 G N 4.749 113.554 108.800 0.007 0.000 2.144 228 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 228 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 228 G C 0.342 175.244 174.900 0.003 0.000 0.988 228 G CA 0.587 45.691 45.100 0.007 0.000 0.659 228 G HN 0.795 nan 8.290 nan 0.000 0.522 229 T N -1.495 113.059 114.554 -0.001 0.000 3.449 229 T HA 0.264 4.614 4.350 -0.000 0.000 0.268 229 T C 1.978 176.674 174.700 -0.007 0.000 0.996 229 T CA 1.608 63.706 62.100 -0.005 0.000 1.125 229 T CB 0.049 68.912 68.868 -0.009 0.000 1.172 229 T HN 1.091 nan 8.240 nan 0.000 0.430 230 V N -1.470 118.437 119.914 -0.010 0.000 3.556 230 V HA 0.618 4.738 4.120 -0.000 0.000 0.287 230 V C 0.119 176.210 176.094 -0.005 0.000 1.422 230 V CA -0.198 62.096 62.300 -0.010 0.000 1.038 230 V CB 0.479 32.290 31.823 -0.021 0.000 0.850 230 V HN 0.410 nan 8.190 nan 0.000 0.437 231 M N 1.861 121.459 119.600 -0.002 0.000 2.371 231 M HA 0.616 5.096 4.480 -0.000 0.000 0.287 231 M C -0.397 175.908 176.300 0.009 0.000 1.149 231 M CA -0.152 55.150 55.300 0.003 0.000 0.929 231 M CB 2.424 35.024 32.600 -0.001 0.000 1.683 231 M HN 0.382 nan 8.290 nan 0.000 0.470 232 S N 1.188 116.896 115.700 0.014 0.000 2.681 232 S HA 0.399 4.869 4.470 -0.000 0.000 0.270 232 S C 0.996 175.610 174.600 0.023 0.000 1.209 232 S CA 0.183 58.394 58.200 0.018 0.000 0.988 232 S CB 1.048 64.260 63.200 0.019 0.000 1.006 232 S HN 0.836 nan 8.310 nan 0.000 0.558 233 T N -1.860 112.708 114.554 0.024 0.000 2.915 233 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 233 T C 1.702 176.423 174.700 0.036 0.000 1.071 233 T CA 1.594 63.710 62.100 0.027 0.000 1.132 233 T CB -1.362 67.518 68.868 0.021 0.000 0.878 233 T HN 0.642 nan 8.240 nan 0.000 0.479 234 T N 2.283 116.860 114.554 0.038 0.000 2.708 234 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 234 T C 1.702 176.432 174.700 0.050 0.000 1.037 234 T CA 1.478 63.607 62.100 0.047 0.000 1.146 234 T CB -0.543 68.349 68.868 0.041 0.000 0.865 234 T HN 0.436 nan 8.240 nan 0.000 0.435 235 D N 0.936 121.359 120.400 0.038 0.000 2.104 235 D HA -0.079 4.561 4.640 -0.000 0.000 0.194 235 D C 2.302 178.623 176.300 0.035 0.000 0.994 235 D CA 0.849 54.867 54.000 0.030 0.000 0.830 235 D CB -0.493 40.318 40.800 0.018 0.000 0.959 235 D HN 0.223 nan 8.370 nan 0.000 0.452 236 V N 1.151 121.094 119.914 0.049 0.000 2.343 236 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 236 V C 2.493 178.678 176.094 0.151 0.000 1.051 236 V CA 1.697 64.052 62.300 0.090 0.000 1.036 236 V CB -0.487 31.401 31.823 0.108 0.000 0.654 236 V HN 0.207 nan 8.190 nan 0.000 0.451 237 E N 0.349 120.605 120.200 0.094 0.000 2.077 237 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 237 E C 2.284 178.987 176.600 0.171 0.000 0.989 237 E CA 1.458 57.912 56.400 0.091 0.000 0.800 237 E CB -0.048 29.714 29.700 0.103 0.000 0.746 237 E HN 0.572 nan 8.360 nan 0.000 0.452 238 K N 0.108 120.582 120.400 0.124 0.000 2.103 238 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 238 K C 2.358 179.008 176.600 0.082 0.000 1.048 238 K CA 1.427 57.780 56.287 0.111 0.000 0.930 238 K CB -0.064 32.478 32.500 0.071 0.000 0.716 238 K HN 0.008 nan 8.250 nan 0.000 0.444 239 S N 0.844 116.558 115.700 0.022 0.000 2.353 239 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 239 S C 1.751 176.275 174.600 -0.126 0.000 1.035 239 S CA 1.472 59.610 58.200 -0.103 0.000 1.025 239 S CB -0.387 62.674 63.200 -0.231 0.000 0.902 239 S HN 0.209 nan 8.310 nan 0.000 0.440 240 F N 1.792 121.733 119.950 -0.015 0.000 2.293 240 F HA -0.064 4.463 4.527 -0.000 0.000 0.300 240 F C 2.229 178.115 175.800 0.143 0.000 1.086 240 F CA 0.764 58.767 58.000 0.005 0.000 1.375 240 F CB -0.351 38.563 39.000 -0.143 0.000 1.045 240 F HN 0.099 nan 8.300 nan 0.000 0.516 241 D N 0.192 120.817 120.400 0.375 0.000 2.097 241 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 241 D C 2.192 178.636 176.300 0.241 0.000 0.989 241 D CA 1.165 55.397 54.000 0.386 0.000 0.827 241 D CB -0.279 40.720 40.800 0.332 0.000 0.966 241 D HN 0.134 nan 8.370 nan 0.000 0.456 242 K N -0.012 120.471 120.400 0.138 0.000 2.103 242 K HA -0.082 4.237 4.320 -0.000 0.000 0.204 242 K C 1.997 178.631 176.600 0.058 0.000 1.052 242 K CA 0.239 56.575 56.287 0.081 0.000 0.945 242 K CB -0.099 32.422 32.500 0.035 0.000 0.722 242 K HN 0.008 nan 8.250 nan 0.000 0.443 243 L N 1.340 122.578 121.223 0.025 0.000 2.079 243 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 243 L C 1.983 178.889 176.870 0.060 0.000 1.081 243 L CA 1.462 56.300 54.840 -0.004 0.000 0.752 243 L CB -0.347 41.653 42.059 -0.098 0.000 0.896 243 L HN 0.180 nan 8.230 nan 0.000 0.433 244 L N -1.728 119.559 121.223 0.106 0.000 2.240 244 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 244 L C 2.374 179.314 176.870 0.117 0.000 1.106 244 L CA 0.699 55.593 54.840 0.091 0.000 0.793 244 L CB -0.317 41.747 42.059 0.008 0.000 0.927 244 L HN 0.173 nan 8.230 nan 0.000 0.446 245 K N -0.114 120.365 120.400 0.132 0.000 2.076 245 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 245 K C 0.855 177.498 176.600 0.072 0.000 1.051 245 K CA 0.989 57.342 56.287 0.109 0.000 0.949 245 K CB 0.098 32.660 32.500 0.103 0.000 0.726 245 K HN 0.159 nan 8.250 nan 0.000 0.443 246 D N 1.102 121.536 120.400 0.058 0.000 2.319 246 D HA -0.045 4.595 4.640 -0.000 0.000 0.230 246 D C 1.356 177.680 176.300 0.041 0.000 1.094 246 D CA 0.112 54.137 54.000 0.042 0.000 0.856 246 D CB 0.220 41.037 40.800 0.029 0.000 0.915 246 D HN 0.059 nan 8.370 nan 0.000 0.517 247 L N 1.064 122.317 121.223 0.050 0.000 2.017 247 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 247 L C -0.814 176.081 176.870 0.042 0.000 1.073 247 L CA 1.830 56.699 54.840 0.049 0.000 0.745 247 L CB -1.352 40.740 42.059 0.055 0.000 0.894 247 L HN -0.014 nan 8.230 nan 0.000 0.432 248 P HA -0.181 nan 4.420 nan 0.000 0.220 248 P C 1.194 178.512 177.300 0.029 0.000 1.148 248 P CA 1.393 64.513 63.100 0.033 0.000 0.803 248 P CB 0.019 31.739 31.700 0.032 0.000 0.782 249 E N -0.619 119.599 120.200 0.030 0.000 2.385 249 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 249 E C 1.705 178.321 176.600 0.028 0.000 1.013 249 E CA 0.345 56.761 56.400 0.027 0.000 0.866 249 E CB -0.851 28.865 29.700 0.026 0.000 0.832 249 E HN 0.168 nan 8.360 nan 0.000 0.500 250 L N 0.654 121.895 121.223 0.031 0.000 2.179 250 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 250 L C 2.621 179.512 176.870 0.035 0.000 1.096 250 L CA 0.803 55.663 54.840 0.033 0.000 0.779 250 L CB -0.271 41.810 42.059 0.037 0.000 0.922 250 L HN 0.283 nan 8.230 nan 0.000 0.443 251 A N 0.035 122.874 122.820 0.033 0.000 2.070 251 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 251 A C 2.223 179.820 177.584 0.022 0.000 1.159 251 A CA 1.100 53.154 52.037 0.028 0.000 0.656 251 A CB -0.523 18.493 19.000 0.025 0.000 0.800 251 A HN 0.356 nan 8.150 nan 0.000 0.453 252 L N -0.667 120.569 121.223 0.022 0.000 2.017 252 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 252 L C 1.841 178.723 176.870 0.019 0.000 1.073 252 L CA 1.557 56.409 54.840 0.019 0.000 0.745 252 L CB -0.468 41.603 42.059 0.019 0.000 0.894 252 L HN 0.316 nan 8.230 nan 0.000 0.432 253 D N -1.323 119.091 120.400 0.023 0.000 2.271 253 D HA -0.012 4.628 4.640 -0.000 0.000 0.206 253 D C 0.475 176.791 176.300 0.026 0.000 0.967 253 D CA 0.885 54.899 54.000 0.025 0.000 0.867 253 D CB 0.367 41.184 40.800 0.028 0.000 0.960 253 D HN 0.205 nan 8.370 nan 0.000 0.509 254 T N 2.101 116.673 114.554 0.029 0.000 3.133 254 T HA 0.183 4.533 4.350 -0.000 0.000 0.368 254 T C -2.065 172.650 174.700 0.024 0.000 1.190 254 T CA -1.253 60.866 62.100 0.031 0.000 1.282 254 T CB 2.487 71.383 68.868 0.047 0.000 1.042 254 T HN -0.171 nan 8.240 nan 0.000 0.536 255 P HA -0.136 nan 4.420 nan 0.000 0.218 255 P C 0.956 178.249 177.300 -0.012 0.000 1.146 255 P CA 1.086 64.184 63.100 -0.002 0.000 0.820 255 P CB 0.242 31.934 31.700 -0.014 0.000 0.778 256 R N -1.173 119.320 120.500 -0.010 0.000 2.426 256 R HA 0.334 4.674 4.340 -0.000 0.000 0.263 256 R C 1.909 178.226 176.300 0.028 0.000 0.961 256 R CA 0.150 56.240 56.100 -0.018 0.000 1.086 256 R CB -0.191 30.081 30.300 -0.047 0.000 1.186 256 R HN 0.086 nan 8.270 nan 0.000 0.537 257 A N 2.464 125.310 122.820 0.043 0.000 1.917 257 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 257 A C -0.585 177.048 177.584 0.083 0.000 1.182 257 A CA 1.229 53.310 52.037 0.074 0.000 0.633 257 A CB -1.075 17.964 19.000 0.066 0.000 0.819 257 A HN 0.143 nan 8.150 nan 0.000 0.448 258 P HA -0.186 nan 4.420 nan 0.000 0.214 258 P C 1.364 178.703 177.300 0.065 0.000 1.163 258 P CA 1.708 64.843 63.100 0.058 0.000 0.889 258 P CB -0.127 31.595 31.700 0.035 0.000 0.790 259 Q N -0.774 119.054 119.800 0.047 0.000 2.084 259 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 259 Q C 2.200 178.235 176.000 0.059 0.000 0.978 259 Q CA 1.373 57.203 55.803 0.045 0.000 0.844 259 Q CB -1.158 27.597 28.738 0.029 0.000 0.898 259 Q HN 0.247 nan 8.270 nan 0.000 0.426 260 L N -0.748 120.521 121.223 0.076 0.000 2.217 260 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 260 L C 2.005 178.994 176.870 0.198 0.000 1.107 260 L CA 0.451 55.337 54.840 0.076 0.000 0.783 260 L CB -0.301 41.820 42.059 0.104 0.000 0.919 260 L HN 0.096 nan 8.230 nan 0.000 0.442 261 V N 0.158 120.227 119.914 0.258 0.000 2.548 261 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 261 V C 2.622 178.883 176.094 0.279 0.000 1.055 261 V CA 1.702 64.218 62.300 0.358 0.000 1.065 261 V CB -0.899 31.067 31.823 0.239 0.000 0.681 261 V HN 0.532 nan 8.190 nan 0.000 0.462 262 G N -0.750 108.142 108.800 0.153 0.000 2.446 262 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 262 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 262 G C 1.485 176.430 174.900 0.076 0.000 1.168 262 G CA 0.963 46.119 45.100 0.094 0.000 0.771 262 G HN 0.514 nan 8.290 nan 0.000 0.551 263 Q N -0.649 119.173 119.800 0.036 0.000 2.096 263 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 263 Q C 2.315 178.297 176.000 -0.030 0.000 0.982 263 Q CA 1.250 57.025 55.803 -0.047 0.000 0.850 263 Q CB -0.274 28.372 28.738 -0.154 0.000 0.901 263 Q HN 0.605 nan 8.270 nan 0.000 0.422 264 F N 0.098 120.120 119.950 0.121 0.000 2.134 264 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 264 F C 2.023 177.902 175.800 0.132 0.000 1.097 264 F CA 0.818 58.938 58.000 0.200 0.000 1.264 264 F CB -0.044 39.146 39.000 0.318 0.000 1.001 264 F HN 0.049 nan 8.300 nan 0.000 0.479 265 I N -0.237 120.460 120.570 0.211 0.000 2.113 265 I HA -0.327 3.843 4.170 -0.000 0.000 0.238 265 I C 2.713 178.752 176.117 -0.131 0.000 1.070 265 I CA 1.229 62.416 61.300 -0.188 0.000 1.332 265 I CB -0.848 37.090 38.000 -0.104 0.000 1.044 265 I HN 0.088 nan 8.210 nan 0.000 0.402 266 A N 0.867 123.669 122.820 -0.030 0.000 1.917 266 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 266 A C 2.325 179.896 177.584 -0.022 0.000 1.182 266 A CA 2.411 54.434 52.037 -0.024 0.000 0.633 266 A CB -0.645 18.351 19.000 -0.006 0.000 0.819 266 A HN 0.360 nan 8.150 nan 0.000 0.448 267 R N 0.071 120.573 120.500 0.004 0.000 2.115 267 R HA 0.087 4.427 4.340 -0.000 0.000 0.230 267 R C 2.010 178.329 176.300 0.031 0.000 1.111 267 R CA 1.757 57.873 56.100 0.026 0.000 0.976 267 R CB -0.824 29.503 30.300 0.045 0.000 0.870 267 R HN 0.380 nan 8.270 nan 0.000 0.445 268 A N -0.188 122.633 122.820 0.001 0.000 1.898 268 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 268 A C 2.244 179.773 177.584 -0.093 0.000 1.181 268 A CA 1.505 53.513 52.037 -0.050 0.000 0.620 268 A CB -0.562 18.292 19.000 -0.243 0.000 0.819 268 A HN 0.168 nan 8.150 nan 0.000 0.442 269 V N -0.024 119.819 119.914 -0.118 0.000 2.343 269 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 269 V C 2.814 178.889 176.094 -0.032 0.000 1.051 269 V CA 1.930 64.184 62.300 -0.078 0.000 1.036 269 V CB -1.408 30.378 31.823 -0.062 0.000 0.654 269 V HN 0.600 nan 8.190 nan 0.000 0.451 270 G N -0.369 108.420 108.800 -0.018 0.000 2.422 270 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 270 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 270 G C 1.128 176.032 174.900 0.007 0.000 1.146 270 G CA 0.964 46.064 45.100 -0.001 0.000 0.769 270 G HN 0.515 nan 8.290 nan 0.000 0.547 271 D N 0.191 120.598 120.400 0.011 0.000 2.349 271 D HA 0.161 4.801 4.640 -0.000 0.000 0.224 271 D C 2.053 178.360 176.300 0.012 0.000 1.029 271 D CA 0.890 54.902 54.000 0.021 0.000 0.879 271 D CB -0.148 40.676 40.800 0.039 0.000 0.906 271 D HN 0.385 nan 8.370 nan 0.000 0.528 272 G N 1.536 110.335 108.800 -0.002 0.000 2.148 272 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.254 272 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.254 272 G C 1.075 175.970 174.900 -0.007 0.000 0.981 272 G CA 0.640 45.737 45.100 -0.004 0.000 0.670 272 G HN 0.525 nan 8.290 nan 0.000 0.528 273 I N -2.698 117.865 120.570 -0.011 0.000 3.030 273 I HA 0.528 4.698 4.170 -0.000 0.000 0.270 273 I C 1.022 177.111 176.117 -0.047 0.000 1.211 273 I CA 0.059 61.356 61.300 -0.005 0.000 1.479 273 I CB 0.089 38.107 38.000 0.031 0.000 1.105 273 I HN 0.147 nan 8.210 nan 0.000 0.447 274 L N 0.651 121.805 121.223 -0.115 0.000 2.322 274 L HA 0.450 4.790 4.340 -0.000 0.000 0.269 274 L C -0.482 176.331 176.870 -0.095 0.000 1.012 274 L CA -0.751 53.969 54.840 -0.199 0.000 0.815 274 L CB 2.555 44.346 42.059 -0.446 0.000 1.295 274 L HN 0.179 nan 8.230 nan 0.000 0.438 275 C N 0.746 120.023 119.300 -0.038 0.000 2.422 275 C HA 0.146 4.606 4.460 -0.000 0.000 0.364 275 C C 1.643 176.660 174.990 0.046 0.000 1.251 275 C CA -0.467 58.564 59.018 0.023 0.000 2.441 275 C CB 0.829 28.605 27.740 0.059 0.000 2.393 275 C HN 0.801 nan 8.230 nan 0.000 0.606 276 N N 0.072 118.794 118.700 0.038 0.000 2.521 276 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 276 N C 1.413 176.956 175.510 0.055 0.000 1.146 276 N CA 1.053 54.126 53.050 0.038 0.000 0.893 276 N CB 0.095 38.595 38.487 0.022 0.000 0.975 276 N HN 0.886 nan 8.380 nan 0.000 0.451 277 T N -3.921 110.678 114.554 0.074 0.000 3.054 277 T HA 0.031 4.381 4.350 -0.000 0.000 0.255 277 T C 1.604 176.361 174.700 0.096 0.000 1.035 277 T CA -0.339 61.802 62.100 0.068 0.000 0.941 277 T CB -0.447 68.452 68.868 0.052 0.000 1.026 277 T HN 0.139 nan 8.240 nan 0.000 0.533 278 Y N 2.183 122.488 120.300 0.009 0.000 2.145 278 Y HA 0.000 4.550 4.550 -0.000 0.000 0.286 278 Y C 1.668 177.599 175.900 0.051 0.000 1.145 278 Y CA 1.124 59.240 58.100 0.027 0.000 1.148 278 Y CB -0.394 38.055 38.460 -0.018 0.000 0.981 278 Y HN 0.177 nan 8.280 nan 0.000 0.507 279 I N 0.630 121.218 120.570 0.030 0.000 2.142 279 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 279 I C 1.991 178.083 176.117 -0.041 0.000 1.078 279 I CA 1.960 63.232 61.300 -0.046 0.000 1.343 279 I CB -0.655 37.356 38.000 0.019 0.000 1.046 279 I HN 0.139 nan 8.210 nan 0.000 0.405 280 D N 0.015 120.410 120.400 -0.009 0.000 2.218 280 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 280 D C 2.012 178.307 176.300 -0.008 0.000 0.976 280 D CA 1.495 55.495 54.000 -0.001 0.000 0.853 280 D CB -0.244 40.560 40.800 0.007 0.000 0.939 280 D HN 0.403 nan 8.370 nan 0.000 0.481 281 S N -1.151 114.531 115.700 -0.029 0.000 2.660 281 S HA 0.046 4.516 4.470 -0.000 0.000 0.227 281 S C 0.171 174.731 174.600 -0.068 0.000 0.948 281 S CA -0.685 57.490 58.200 -0.042 0.000 0.948 281 S CB -0.392 62.789 63.200 -0.032 0.000 0.779 281 S HN 0.122 nan 8.310 nan 0.000 0.487 282 Y N 1.986 122.172 120.300 -0.191 0.000 2.330 282 Y HA 0.620 5.170 4.550 -0.000 0.000 0.336 282 Y C 0.163 176.002 175.900 -0.102 0.000 1.036 282 Y CA -0.477 57.507 58.100 -0.193 0.000 1.125 282 Y CB 0.971 39.269 38.460 -0.270 0.000 1.194 282 Y HN 0.071 nan 8.280 nan 0.000 0.469 288 C N 2.239 121.563 119.300 0.041 0.000 2.485 288 C HA -0.084 4.376 4.460 -0.000 0.000 0.285 288 C C 1.730 176.746 174.990 0.044 0.000 0.796 288 C CA 0.361 59.407 59.018 0.046 0.000 2.852 288 C CB -2.186 25.591 27.740 0.062 0.000 1.629 288 C HN 1.431 nan 8.230 nan 0.000 0.379 289 V N 3.248 123.182 119.914 0.033 0.000 2.343 289 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 289 V C 2.190 178.301 176.094 0.030 0.000 1.051 289 V CA 2.396 64.713 62.300 0.029 0.000 1.036 289 V CB -0.811 31.024 31.823 0.022 0.000 0.654 289 V HN 0.951 nan 8.190 nan 0.000 0.451 290 Q N 0.925 120.744 119.800 0.031 0.000 2.061 290 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 290 Q C 2.548 178.568 176.000 0.034 0.000 0.984 290 Q CA 2.118 57.939 55.803 0.031 0.000 0.846 290 Q CB -0.548 28.210 28.738 0.033 0.000 0.902 290 Q HN 0.776 nan 8.270 nan 0.000 0.421 291 A N 1.183 124.028 122.820 0.042 0.000 1.908 291 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 291 A C 2.038 179.632 177.584 0.017 0.000 1.181 291 A CA 1.646 53.705 52.037 0.036 0.000 0.627 291 A CB -0.517 18.530 19.000 0.077 0.000 0.818 291 A HN 0.226 nan 8.150 nan 0.000 0.445 292 R N -0.586 119.933 120.500 0.032 0.000 2.092 292 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 292 R C 2.325 178.635 176.300 0.016 0.000 1.119 292 R CA 1.251 57.366 56.100 0.026 0.000 0.970 292 R CB -0.386 29.933 30.300 0.033 0.000 0.864 292 R HN 0.468 nan 8.270 nan 0.000 0.440 293 A N 0.737 123.569 122.820 0.020 0.000 1.883 293 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 293 A C 2.346 179.943 177.584 0.021 0.000 1.186 293 A CA 1.882 53.930 52.037 0.019 0.000 0.624 293 A CB -0.932 18.080 19.000 0.020 0.000 0.822 293 A HN 0.516 nan 8.150 nan 0.000 0.444 294 A N -0.382 122.452 122.820 0.024 0.000 1.877 294 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 294 A C 2.194 179.790 177.584 0.020 0.000 1.186 294 A CA 1.594 53.652 52.037 0.034 0.000 0.620 294 A CB -0.656 18.372 19.000 0.046 0.000 0.822 294 A HN 0.483 nan 8.150 nan 0.000 0.443 295 L N -0.574 120.644 121.223 -0.008 0.000 2.083 295 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 295 L C 2.021 178.892 176.870 0.001 0.000 1.083 295 L CA 1.341 56.169 54.840 -0.019 0.000 0.752 295 L CB -0.623 41.405 42.059 -0.052 0.000 0.899 295 L HN 0.292 nan 8.230 nan 0.000 0.433 296 D N -0.037 120.367 120.400 0.007 0.000 2.144 296 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 296 D C 2.117 178.425 176.300 0.013 0.000 0.978 296 D CA 1.043 55.049 54.000 0.010 0.000 0.833 296 D CB 0.029 40.836 40.800 0.011 0.000 0.961 296 D HN 0.082 nan 8.370 nan 0.000 0.470 297 K N 1.026 121.436 120.400 0.018 0.000 2.057 297 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 297 K C 1.856 178.467 176.600 0.019 0.000 1.050 297 K CA 1.300 57.600 56.287 0.021 0.000 0.935 297 K CB -0.367 32.150 32.500 0.028 0.000 0.715 297 K HN 0.010 nan 8.250 nan 0.000 0.439 298 A N -0.103 122.728 122.820 0.020 0.000 1.883 298 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 298 A C 2.248 179.838 177.584 0.010 0.000 1.186 298 A CA 2.393 54.439 52.037 0.015 0.000 0.624 298 A CB -1.304 17.705 19.000 0.016 0.000 0.822 298 A HN 0.456 nan 8.150 nan 0.000 0.444 299 T N -0.144 114.417 114.554 0.011 0.000 2.652 299 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 299 T C 1.890 176.594 174.700 0.008 0.000 1.039 299 T CA 1.737 63.843 62.100 0.009 0.000 1.153 299 T CB -0.653 68.220 68.868 0.008 0.000 0.863 299 T HN 0.152 nan 8.240 nan 0.000 0.428 300 V N 1.532 121.451 119.914 0.009 0.000 2.287 300 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 300 V C 2.541 178.641 176.094 0.009 0.000 1.053 300 V CA 1.590 63.895 62.300 0.008 0.000 1.027 300 V CB -0.767 31.062 31.823 0.011 0.000 0.646 300 V HN 0.414 nan 8.190 nan 0.000 0.447 301 L N -1.054 120.175 121.223 0.009 0.000 2.083 301 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 301 L C 2.365 179.237 176.870 0.004 0.000 1.083 301 L CA 1.476 56.320 54.840 0.007 0.000 0.752 301 L CB -0.410 41.651 42.059 0.004 0.000 0.899 301 L HN 0.305 nan 8.230 nan 0.000 0.433 302 L N -0.982 120.243 121.223 0.004 0.000 2.044 302 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 302 L C 2.897 179.769 176.870 0.004 0.000 1.075 302 L CA 1.422 56.264 54.840 0.003 0.000 0.747 302 L CB -0.518 41.543 42.059 0.003 0.000 0.903 302 L HN 0.364 nan 8.230 nan 0.000 0.435 303 S N -0.008 115.695 115.700 0.005 0.000 2.368 303 S HA -0.299 4.171 4.470 -0.000 0.000 0.225 303 S C 2.088 176.690 174.600 0.003 0.000 1.030 303 S CA 1.483 59.686 58.200 0.004 0.000 0.999 303 S CB -0.536 62.666 63.200 0.004 0.000 0.844 303 S HN 0.436 nan 8.310 nan 0.000 0.459 304 M N 1.542 121.144 119.600 0.004 0.000 2.159 304 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 304 M C 2.294 178.595 176.300 0.003 0.000 1.063 304 M CA 2.019 57.321 55.300 0.004 0.000 1.110 304 M CB -0.491 32.114 32.600 0.007 0.000 1.374 304 M HN 0.495 nan 8.290 nan 0.000 0.411 305 S N 0.457 116.158 115.700 0.003 0.000 2.474 305 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 305 S C 0.446 175.047 174.600 0.002 0.000 0.997 305 S CA 0.687 58.888 58.200 0.002 0.000 0.949 305 S CB -0.276 62.925 63.200 0.003 0.000 0.766 305 S HN 0.594 nan 8.310 nan 0.000 0.517 325 N N 1.079 119.634 118.700 -0.242 0.000 2.482 325 N HA -0.193 4.546 4.740 -0.000 0.000 0.288 325 N C 0.732 176.132 175.510 -0.184 0.000 1.319 325 N CA 0.612 53.565 53.050 -0.162 0.000 0.671 325 N CB -0.352 38.078 38.487 -0.095 0.000 0.911 325 N HN 0.674 nan 8.380 nan 0.000 0.531 326 H N 0.992 120.029 119.070 -0.054 0.000 2.357 326 H HA -0.132 4.423 4.556 -0.000 0.000 0.301 326 H C 1.955 177.247 175.328 -0.060 0.000 1.082 326 H CA 1.551 57.569 56.048 -0.051 0.000 1.342 326 H CB 0.117 29.848 29.762 -0.053 0.000 1.389 326 H HN 0.521 nan 8.280 nan 0.000 0.511 327 L N 1.020 122.263 121.223 0.034 0.000 1.989 327 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 327 L C 2.471 179.325 176.870 -0.026 0.000 1.071 327 L CA 1.280 56.103 54.840 -0.029 0.000 0.749 327 L CB -0.987 41.007 42.059 -0.108 0.000 0.890 327 L HN -0.041 nan 8.230 nan 0.000 0.431 328 V N 0.163 120.055 119.914 -0.037 0.000 2.392 328 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 328 V C 2.714 178.799 176.094 -0.016 0.000 1.059 328 V CA 2.161 64.447 62.300 -0.024 0.000 1.051 328 V CB -0.844 30.965 31.823 -0.023 0.000 0.658 328 V HN 0.555 nan 8.190 nan 0.000 0.455 329 K N -0.296 120.089 120.400 -0.025 0.000 2.063 329 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 329 K C 2.179 178.776 176.600 -0.004 0.000 1.048 329 K CA 1.605 57.881 56.287 -0.018 0.000 0.928 329 K CB -0.068 32.416 32.500 -0.028 0.000 0.713 329 K HN 0.449 nan 8.250 nan 0.000 0.442 330 E N 0.759 120.959 120.200 0.001 0.000 2.072 330 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 330 E C 2.079 178.678 176.600 -0.002 0.000 0.985 330 E CA 0.772 57.172 56.400 0.000 0.000 0.801 330 E CB -0.118 29.581 29.700 -0.002 0.000 0.750 330 E HN 0.339 nan 8.360 nan 0.000 0.452 331 I N 1.524 122.092 120.570 -0.003 0.000 2.226 331 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 331 I C 2.249 178.367 176.117 0.001 0.000 1.100 331 I CA 1.284 62.582 61.300 -0.003 0.000 1.374 331 I CB -1.222 36.777 38.000 -0.000 0.000 1.057 331 I HN 0.085 nan 8.210 nan 0.000 0.413 332 D N 0.810 121.212 120.400 0.002 0.000 2.106 332 D HA -0.227 4.413 4.640 -0.000 0.000 0.191 332 D C 2.372 178.678 176.300 0.010 0.000 0.997 332 D CA 1.698 55.700 54.000 0.003 0.000 0.834 332 D CB -0.007 40.792 40.800 -0.001 0.000 0.956 332 D HN 0.201 nan 8.370 nan 0.000 0.448 333 M N -0.319 119.287 119.600 0.009 0.000 2.132 333 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 333 M C 2.421 178.736 176.300 0.026 0.000 1.065 333 M CA 0.743 56.051 55.300 0.014 0.000 1.122 333 M CB -0.303 32.302 32.600 0.009 0.000 1.365 333 M HN 0.192 nan 8.290 nan 0.000 0.411 334 L N 0.710 121.946 121.223 0.021 0.000 2.013 334 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 334 L C 2.239 179.147 176.870 0.063 0.000 1.073 334 L CA 1.584 56.442 54.840 0.030 0.000 0.753 334 L CB -0.192 41.869 42.059 0.002 0.000 0.890 334 L HN 0.277 nan 8.230 nan 0.000 0.432 335 L N -0.556 120.698 121.223 0.052 0.000 2.027 335 L HA -0.219 4.120 4.340 -0.000 0.000 0.206 335 L C 2.685 179.629 176.870 0.124 0.000 1.074 335 L CA 1.384 56.279 54.840 0.093 0.000 0.745 335 L CB -0.484 41.600 42.059 0.042 0.000 0.898 335 L HN 0.206 nan 8.230 nan 0.000 0.433 336 K N -0.036 120.403 120.400 0.065 0.000 2.063 336 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 336 K C 2.042 178.670 176.600 0.047 0.000 1.048 336 K CA 1.801 58.115 56.287 0.045 0.000 0.928 336 K CB -0.156 32.358 32.500 0.023 0.000 0.713 336 K HN 0.296 nan 8.250 nan 0.000 0.442 337 E N 0.123 120.359 120.200 0.061 0.000 2.077 337 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 337 E C 1.957 178.603 176.600 0.077 0.000 0.989 337 E CA 1.134 57.569 56.400 0.058 0.000 0.800 337 E CB -0.139 29.598 29.700 0.062 0.000 0.746 337 E HN 0.357 nan 8.360 nan 0.000 0.452 338 Y N 0.979 121.282 120.300 0.006 0.000 2.224 338 Y HA -0.142 4.408 4.550 -0.000 0.000 0.289 338 Y C 1.787 177.694 175.900 0.012 0.000 1.146 338 Y CA 1.413 59.519 58.100 0.010 0.000 1.182 338 Y CB -0.131 38.334 38.460 0.008 0.000 0.983 338 Y HN 0.033 nan 8.280 nan 0.000 0.524 339 L N -0.529 120.623 121.223 -0.119 0.000 2.141 339 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 339 L C 2.286 179.053 176.870 -0.171 0.000 1.094 339 L CA 1.002 55.727 54.840 -0.191 0.000 0.763 339 L CB -0.462 41.578 42.059 -0.032 0.000 0.908 339 L HN 0.297 nan 8.230 nan 0.000 0.437 340 L N -0.943 120.218 121.223 -0.102 0.000 2.179 340 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 340 L C 2.646 179.464 176.870 -0.087 0.000 1.096 340 L CA 1.410 56.207 54.840 -0.071 0.000 0.779 340 L CB -0.235 41.805 42.059 -0.031 0.000 0.922 340 L HN 0.350 nan 8.230 nan 0.000 0.443 341 S N -1.671 113.962 115.700 -0.111 0.000 2.527 341 S HA 0.196 4.666 4.470 -0.000 0.000 0.227 341 S C 1.576 176.094 174.600 -0.136 0.000 1.059 341 S CA 0.493 58.642 58.200 -0.085 0.000 0.919 341 S CB 0.801 63.985 63.200 -0.028 0.000 0.805 341 S HN 0.401 nan 8.310 nan 0.000 0.500 342 G N 1.448 110.064 108.800 -0.305 0.000 2.143 342 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.249 342 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.249 342 G C -0.306 174.543 174.900 -0.086 0.000 0.981 342 G CA 0.209 45.077 45.100 -0.385 0.000 0.665 342 G HN 0.627 nan 8.290 nan 0.000 0.528 343 D N 0.223 120.654 120.400 0.052 0.000 2.422 343 D HA 0.462 5.102 4.640 -0.000 0.000 0.227 343 D C 1.699 178.197 176.300 0.331 0.000 1.190 343 D CA -0.568 53.531 54.000 0.166 0.000 0.905 343 D CB 0.186 41.049 40.800 0.105 0.000 1.034 343 D HN 0.124 nan 8.370 nan 0.000 0.507 344 I N 1.997 122.753 120.570 0.310 0.000 2.179 344 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 344 I C 2.459 178.623 176.117 0.078 0.000 1.088 344 I CA 0.969 62.376 61.300 0.179 0.000 1.357 344 I CB -0.276 37.798 38.000 0.123 0.000 1.051 344 I HN 0.338 nan 8.210 nan 0.000 0.409 345 S N -0.105 115.644 115.700 0.080 0.000 2.365 345 S HA -0.302 4.168 4.470 -0.000 0.000 0.225 345 S C 2.108 176.754 174.600 0.077 0.000 1.039 345 S CA 2.019 60.253 58.200 0.057 0.000 1.033 345 S CB -0.298 62.926 63.200 0.040 0.000 0.887 345 S HN 0.479 nan 8.310 nan 0.000 0.447 346 E N 1.030 121.282 120.200 0.087 0.000 2.077 346 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 346 E C 1.962 178.631 176.600 0.116 0.000 0.989 346 E CA 1.493 57.955 56.400 0.103 0.000 0.800 346 E CB -0.637 29.118 29.700 0.092 0.000 0.746 346 E HN 0.504 nan 8.360 nan 0.000 0.452 347 A N 0.620 123.492 122.820 0.087 0.000 1.898 347 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 347 A C 2.228 179.793 177.584 -0.033 0.000 1.181 347 A CA 1.710 53.755 52.037 0.013 0.000 0.620 347 A CB -0.690 18.253 19.000 -0.096 0.000 0.819 347 A HN 0.457 nan 8.150 nan 0.000 0.442 348 E N -0.837 119.348 120.200 -0.025 0.000 2.031 348 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 348 E C 1.908 178.504 176.600 -0.007 0.000 0.994 348 E CA 1.547 57.923 56.400 -0.040 0.000 0.800 348 E CB -0.362 29.325 29.700 -0.023 0.000 0.752 348 E HN 0.811 nan 8.360 nan 0.000 0.447 349 H N 0.515 119.565 119.070 -0.033 0.000 2.290 349 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 349 H C 2.436 177.750 175.328 -0.023 0.000 1.087 349 H CA 2.543 58.577 56.048 -0.023 0.000 1.291 349 H CB -0.850 28.905 29.762 -0.011 0.000 1.369 349 H HN 0.400 nan 8.280 nan 0.000 0.492 350 C N 0.356 119.621 119.300 -0.058 0.000 2.410 350 C HA -0.071 4.389 4.460 -0.000 0.000 0.281 350 C C 2.660 177.574 174.990 -0.127 0.000 1.318 350 C CA 0.807 59.762 59.018 -0.106 0.000 1.776 350 C CB -1.679 26.081 27.740 0.033 0.000 1.942 350 C HN 0.704 nan 8.230 nan 0.000 0.508 351 L N 1.907 123.066 121.223 -0.105 0.000 1.994 351 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 351 L C 2.687 179.506 176.870 -0.085 0.000 1.071 351 L CA 2.158 56.936 54.840 -0.103 0.000 0.745 351 L CB -0.902 41.066 42.059 -0.152 0.000 0.892 351 L HN 0.348 nan 8.230 nan 0.000 0.431 352 K N -0.671 119.660 120.400 -0.114 0.000 2.057 352 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 352 K C 1.901 178.439 176.600 -0.104 0.000 1.049 352 K CA 1.323 57.565 56.287 -0.074 0.000 0.931 352 K CB -0.353 32.093 32.500 -0.090 0.000 0.714 352 K HN 0.344 nan 8.250 nan 0.000 0.440 353 E N 1.114 121.189 120.200 -0.209 0.000 2.233 353 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 353 E C 1.944 178.483 176.600 -0.102 0.000 1.004 353 E CA 1.089 57.375 56.400 -0.191 0.000 0.819 353 E CB -0.193 29.355 29.700 -0.253 0.000 0.738 353 E HN 0.385 nan 8.360 nan 0.000 0.478 354 L N 0.382 121.565 121.223 -0.066 0.000 2.291 354 L HA -0.051 4.289 4.340 -0.000 0.000 0.214 354 L C 0.374 177.239 176.870 -0.009 0.000 1.120 354 L CA 0.324 55.146 54.840 -0.030 0.000 0.799 354 L CB -0.400 41.657 42.059 -0.004 0.000 0.925 354 L HN 0.044 nan 8.230 nan 0.000 0.446 355 E N 0.311 120.513 120.200 0.003 0.000 2.273 355 E HA -0.180 4.170 4.350 -0.000 0.000 0.177 355 E C -0.316 176.298 176.600 0.024 0.000 1.511 355 E CA 0.416 56.821 56.400 0.008 0.000 0.675 355 E CB -1.214 28.476 29.700 -0.017 0.000 1.094 355 E HN 0.395 nan 8.360 nan 0.000 0.348 356 V N -3.051 116.887 119.914 0.041 0.000 2.656 356 V HA 0.181 4.301 4.120 -0.000 0.000 0.312 356 V C -1.493 174.472 176.094 -0.215 0.000 1.181 356 V CA -1.013 61.322 62.300 0.058 0.000 1.250 356 V CB 0.675 32.575 31.823 0.128 0.000 1.468 356 V HN 0.052 nan 8.190 nan 0.000 0.651 357 P HA -0.189 nan 4.420 nan 0.000 0.217 357 P C 0.881 177.682 177.300 -0.831 0.000 1.148 357 P CA 1.674 64.249 63.100 -0.876 0.000 0.834 357 P CB -0.057 31.283 31.700 -0.601 0.000 0.783 358 H N -2.628 116.249 119.070 -0.322 0.000 2.524 358 H HA 0.235 4.791 4.556 -0.000 0.000 0.280 358 H C 0.401 175.315 175.328 -0.690 0.000 1.018 358 H CA 0.269 56.054 56.048 -0.439 0.000 1.165 358 H CB -0.358 29.117 29.762 -0.478 0.000 1.411 358 H HN 0.254 nan 8.280 nan 0.000 0.569 359 F N -1.307 118.612 119.950 -0.052 0.000 2.859 359 F HA 0.189 4.716 4.527 -0.000 0.000 0.324 359 F C 1.407 177.128 175.800 -0.132 0.000 1.158 359 F CA -0.305 57.651 58.000 -0.075 0.000 1.147 359 F CB 0.155 39.108 39.000 -0.079 0.000 1.137 359 F HN 0.197 nan 8.300 nan 0.000 0.516 360 H N -1.293 117.806 119.070 0.048 0.000 2.521 360 H HA -0.147 4.409 4.556 -0.000 0.000 0.286 360 H C 2.037 177.381 175.328 0.026 0.000 1.034 360 H CA 1.317 57.379 56.048 0.023 0.000 1.278 360 H CB -0.005 29.780 29.762 0.039 0.000 1.386 360 H HN 0.528 nan 8.280 nan 0.000 0.567 361 H N -0.200 118.979 119.070 0.180 0.000 2.489 361 H HA -0.096 4.460 4.556 -0.000 0.000 0.295 361 H C 1.929 177.338 175.328 0.135 0.000 1.082 361 H CA 1.328 57.453 56.048 0.129 0.000 1.295 361 H CB 0.017 29.823 29.762 0.073 0.000 1.380 361 H HN 0.227 nan 8.280 nan 0.000 0.548 362 E N 0.565 120.549 120.200 -0.360 0.000 2.107 362 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 362 E C 2.134 178.745 176.600 0.017 0.000 0.982 362 E CA 0.677 56.971 56.400 -0.177 0.000 0.809 362 E CB -0.242 29.334 29.700 -0.207 0.000 0.756 362 E HN 0.457 nan 8.360 nan 0.000 0.459 363 L N 0.195 121.429 121.223 0.018 0.000 2.017 363 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 363 L C 2.077 178.949 176.870 0.003 0.000 1.073 363 L CA 1.497 56.342 54.840 0.008 0.000 0.745 363 L CB -0.937 41.111 42.059 -0.017 0.000 0.894 363 L HN 0.106 nan 8.230 nan 0.000 0.432 364 V N -0.212 119.723 119.914 0.034 0.000 2.255 364 V HA -0.367 3.753 4.120 -0.000 0.000 0.247 364 V C 2.394 178.443 176.094 -0.075 0.000 1.051 364 V CA 2.265 64.560 62.300 -0.008 0.000 1.018 364 V CB -1.128 30.731 31.823 0.060 0.000 0.641 364 V HN 0.558 nan 8.190 nan 0.000 0.445 365 Y N 1.222 121.458 120.300 -0.106 0.000 2.097 365 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 365 Y C 2.619 178.438 175.900 -0.136 0.000 1.152 365 Y CA 2.422 60.445 58.100 -0.128 0.000 1.136 365 Y CB -0.252 38.183 38.460 -0.042 0.000 0.975 365 Y HN 0.233 nan 8.280 nan 0.000 0.498 366 E N 0.340 120.552 120.200 0.020 0.000 2.077 366 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 366 E C 2.300 178.794 176.600 -0.177 0.000 0.989 366 E CA 1.371 57.726 56.400 -0.074 0.000 0.800 366 E CB -0.656 29.069 29.700 0.041 0.000 0.746 366 E HN 0.566 nan 8.360 nan 0.000 0.452 367 A N 0.408 123.140 122.820 -0.148 0.000 1.883 367 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 367 A C 2.326 179.738 177.584 -0.287 0.000 1.186 367 A CA 1.616 53.556 52.037 -0.161 0.000 0.624 367 A CB -0.743 18.188 19.000 -0.115 0.000 0.822 367 A HN 0.302 nan 8.150 nan 0.000 0.444 368 I N -0.394 119.933 120.570 -0.405 0.000 2.252 368 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 368 I C 2.261 178.072 176.117 -0.509 0.000 1.102 368 I CA 1.204 62.151 61.300 -0.589 0.000 1.385 368 I CB -0.349 37.273 38.000 -0.630 0.000 1.064 368 I HN 0.314 nan 8.210 nan 0.000 0.414 369 I N 0.226 120.501 120.570 -0.493 0.000 2.194 369 I HA -0.363 3.807 4.170 -0.000 0.000 0.246 369 I C 2.630 178.588 176.117 -0.265 0.000 1.093 369 I CA 1.684 62.740 61.300 -0.407 0.000 1.355 369 I CB -0.311 37.422 38.000 -0.445 0.000 1.046 369 I HN 0.238 nan 8.210 nan 0.000 0.413 370 M N -0.268 119.196 119.600 -0.227 0.000 2.117 370 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 370 M C 2.398 178.613 176.300 -0.143 0.000 1.065 370 M CA 1.513 56.727 55.300 -0.144 0.000 1.114 370 M CB -0.309 32.232 32.600 -0.097 0.000 1.361 370 M HN 0.102 nan 8.290 nan 0.000 0.408 371 V N 0.823 120.598 119.914 -0.232 0.000 2.407 371 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 371 V C 2.139 178.143 176.094 -0.149 0.000 1.055 371 V CA 1.575 63.736 62.300 -0.232 0.000 1.049 371 V CB -0.619 30.867 31.823 -0.561 0.000 0.662 371 V HN 0.480 nan 8.190 nan 0.000 0.455 372 L N -0.803 120.304 121.223 -0.193 0.000 2.240 372 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 372 L C 2.240 179.073 176.870 -0.062 0.000 1.106 372 L CA 1.137 55.910 54.840 -0.111 0.000 0.793 372 L CB -0.444 41.525 42.059 -0.151 0.000 0.927 372 L HN 0.314 nan 8.230 nan 0.000 0.446 373 E N 0.010 120.163 120.200 -0.078 0.000 2.442 373 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 373 E C 0.975 177.562 176.600 -0.022 0.000 1.030 373 E CA 0.036 56.407 56.400 -0.050 0.000 0.869 373 E CB 0.379 30.040 29.700 -0.064 0.000 0.857 373 E HN 0.448 nan 8.360 nan 0.000 0.505 374 S N 0.233 115.925 115.700 -0.014 0.000 2.600 374 S HA 0.196 4.666 4.470 -0.000 0.000 0.265 374 S C 0.169 174.784 174.600 0.026 0.000 1.325 374 S CA -0.563 57.643 58.200 0.010 0.000 1.002 374 S CB 1.483 64.699 63.200 0.027 0.000 0.921 374 S HN -0.101 nan 8.310 nan 0.000 0.554 375 T N 0.844 115.414 114.554 0.027 0.000 2.809 375 T HA 0.748 5.098 4.350 -0.000 0.000 0.284 375 T C 0.254 174.972 174.700 0.029 0.000 0.992 375 T CA 0.069 62.185 62.100 0.028 0.000 0.957 375 T CB 0.634 69.514 68.868 0.020 0.000 0.942 375 T HN 1.691 nan 8.240 nan 0.000 0.439 376 G N 2.261 111.079 108.800 0.029 0.000 2.662 376 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 376 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 376 G C -0.108 174.816 174.900 0.039 0.000 1.271 376 G CA -0.849 44.265 45.100 0.023 0.000 0.816 376 G HN 0.556 nan 8.290 nan 0.000 0.608 377 E N -0.098 120.111 120.200 0.016 0.000 2.416 377 E HA 0.094 4.444 4.350 -0.000 0.000 0.189 377 E C 2.024 178.675 176.600 0.085 0.000 1.091 377 E CA 0.787 57.194 56.400 0.011 0.000 0.889 377 E CB 0.500 30.153 29.700 -0.080 0.000 1.015 377 E HN 0.416 nan 8.360 nan 0.000 0.479 378 S N -0.116 115.635 115.700 0.084 0.000 2.336 378 S HA -0.086 4.384 4.470 -0.000 0.000 0.216 378 S C 1.968 176.643 174.600 0.125 0.000 1.032 378 S CA 1.381 59.631 58.200 0.083 0.000 0.973 378 S CB 0.046 63.271 63.200 0.043 0.000 0.888 378 S HN 0.201 nan 8.310 nan 0.000 0.455 379 T N 2.062 116.687 114.554 0.118 0.000 2.720 379 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 379 T C 1.387 176.208 174.700 0.203 0.000 1.037 379 T CA 1.573 63.744 62.100 0.119 0.000 1.144 379 T CB -0.602 68.309 68.868 0.071 0.000 0.864 379 T HN 0.473 nan 8.240 nan 0.000 0.444 380 F N 2.755 122.759 119.950 0.090 0.000 2.043 380 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 380 F C 2.280 178.222 175.800 0.238 0.000 1.118 380 F CA 1.911 60.019 58.000 0.180 0.000 1.202 380 F CB -0.527 38.574 39.000 0.168 0.000 0.965 380 F HN -0.017 nan 8.300 nan 0.000 0.482 381 K N 0.289 121.078 120.400 0.648 0.000 2.063 381 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 381 K C 2.096 178.854 176.600 0.265 0.000 1.048 381 K CA 2.021 58.571 56.287 0.438 0.000 0.928 381 K CB -0.428 32.231 32.500 0.265 0.000 0.713 381 K HN 0.420 nan 8.250 nan 0.000 0.442 382 M N -0.046 119.689 119.600 0.225 0.000 2.059 382 M HA -0.126 4.354 4.480 -0.000 0.000 0.259 382 M C 2.234 178.720 176.300 0.311 0.000 1.072 382 M CA 1.796 57.229 55.300 0.222 0.000 1.117 382 M CB -0.460 32.211 32.600 0.118 0.000 1.320 382 M HN 0.133 nan 8.290 nan 0.000 0.408 383 I N 0.359 121.081 120.570 0.254 0.000 2.194 383 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 383 I C 2.459 178.701 176.117 0.208 0.000 1.093 383 I CA 1.044 62.467 61.300 0.203 0.000 1.355 383 I CB -0.450 37.598 38.000 0.081 0.000 1.046 383 I HN 0.275 nan 8.210 nan 0.000 0.413 384 L N 0.788 122.123 121.223 0.186 0.000 2.017 384 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 384 L C 2.043 178.943 176.870 0.049 0.000 1.073 384 L CA 2.008 56.852 54.840 0.005 0.000 0.745 384 L CB -1.009 40.971 42.059 -0.131 0.000 0.894 384 L HN 0.196 nan 8.230 nan 0.000 0.432 385 D N -0.661 119.807 120.400 0.113 0.000 2.106 385 D HA -0.237 4.403 4.640 -0.000 0.000 0.191 385 D C 2.208 178.562 176.300 0.089 0.000 0.997 385 D CA 1.702 55.772 54.000 0.117 0.000 0.834 385 D CB -0.311 40.593 40.800 0.173 0.000 0.956 385 D HN 0.308 nan 8.370 nan 0.000 0.448 386 L N 0.637 121.904 121.223 0.074 0.000 2.046 386 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 386 L C 2.261 179.108 176.870 -0.038 0.000 1.077 386 L CA 1.403 56.186 54.840 -0.095 0.000 0.747 386 L CB -0.507 41.327 42.059 -0.374 0.000 0.896 386 L HN 0.048 nan 8.230 nan 0.000 0.432 387 L N -0.987 120.249 121.223 0.023 0.000 2.093 387 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 387 L C 2.573 179.507 176.870 0.107 0.000 1.085 387 L CA 1.326 56.208 54.840 0.070 0.000 0.755 387 L CB -0.562 41.565 42.059 0.114 0.000 0.904 387 L HN 0.259 nan 8.230 nan 0.000 0.435 388 K N -0.459 119.989 120.400 0.080 0.000 2.002 388 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 388 K C 2.435 179.120 176.600 0.142 0.000 1.048 388 K CA 1.640 57.993 56.287 0.111 0.000 0.930 388 K CB -0.275 32.262 32.500 0.062 0.000 0.714 388 K HN 0.085 nan 8.250 nan 0.000 0.438 389 S N 1.099 116.849 115.700 0.083 0.000 2.359 389 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 389 S C 1.897 176.527 174.600 0.050 0.000 1.035 389 S CA 1.137 59.371 58.200 0.056 0.000 1.018 389 S CB -0.244 62.974 63.200 0.030 0.000 0.876 389 S HN 0.215 nan 8.310 nan 0.000 0.448 390 L N 0.362 121.615 121.223 0.049 0.000 2.275 390 L HA -0.045 4.295 4.340 -0.000 0.000 0.215 390 L C 2.381 179.313 176.870 0.104 0.000 1.119 390 L CA 1.025 55.885 54.840 0.032 0.000 0.790 390 L CB -0.409 41.646 42.059 -0.007 0.000 0.919 390 L HN 0.622 nan 8.230 nan 0.000 0.443 391 W N 1.528 122.819 121.300 -0.016 0.000 2.443 391 W HA -0.133 4.527 4.660 -0.000 0.000 0.296 391 W C 2.019 178.534 176.519 -0.007 0.000 1.202 391 W CA 0.899 58.242 57.345 -0.003 0.000 1.312 391 W CB 0.080 29.542 29.460 0.004 0.000 1.120 391 W HN 0.039 nan 8.180 nan 0.000 0.536 392 K N 0.612 120.985 120.400 -0.045 0.000 2.148 392 K HA -0.123 4.196 4.320 -0.000 0.000 0.204 392 K C 1.921 178.418 176.600 -0.172 0.000 1.050 392 K CA 1.723 57.918 56.287 -0.153 0.000 0.942 392 K CB -0.437 32.062 32.500 -0.001 0.000 0.724 392 K HN 0.030 nan 8.250 nan 0.000 0.446 393 S N 0.296 115.931 115.700 -0.109 0.000 2.754 393 S HA 0.064 4.534 4.470 -0.000 0.000 0.223 393 S C 0.407 174.933 174.600 -0.122 0.000 0.951 393 S CA -0.031 58.113 58.200 -0.093 0.000 0.954 393 S CB -0.113 63.057 63.200 -0.050 0.000 0.780 393 S HN 0.149 nan 8.310 nan 0.000 0.509 394 S N 0.033 115.609 115.700 -0.207 0.000 3.402 394 S HA -0.202 4.268 4.470 -0.000 0.000 0.329 394 S C 1.114 175.648 174.600 -0.110 0.000 1.194 394 S CA 1.275 59.345 58.200 -0.216 0.000 0.951 394 S CB -2.401 60.690 63.200 -0.183 0.000 0.975 394 S HN 0.800 nan 8.310 nan 0.000 0.574 395 T N 0.890 115.400 114.554 -0.074 0.000 2.732 395 T HA 0.128 4.478 4.350 -0.000 0.000 0.261 395 T C 0.928 175.643 174.700 0.025 0.000 1.040 395 T CA 0.883 62.958 62.100 -0.041 0.000 1.145 395 T CB -0.016 68.800 68.868 -0.087 0.000 0.866 395 T HN 0.516 nan 8.240 nan 0.000 0.427 396 I N 3.456 124.061 120.570 0.059 0.000 2.307 396 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 396 I C 0.807 177.072 176.117 0.247 0.000 1.054 396 I CA -0.725 60.691 61.300 0.194 0.000 1.218 396 I CB 0.754 38.871 38.000 0.194 0.000 1.398 396 I HN 0.282 nan 8.210 nan 0.000 0.475 397 T N 2.281 116.949 114.554 0.190 0.000 2.663 397 T HA 0.042 4.392 4.350 -0.000 0.000 0.325 397 T C 1.578 176.484 174.700 0.343 0.000 1.059 397 T CA -0.706 61.490 62.100 0.161 0.000 1.039 397 T CB 0.866 69.783 68.868 0.083 0.000 0.996 397 T HN 0.295 nan 8.240 nan 0.000 0.539 398 V N 0.125 120.264 119.914 0.376 0.000 2.343 398 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 398 V C 2.573 178.789 176.094 0.203 0.000 1.051 398 V CA 2.001 64.543 62.300 0.404 0.000 1.036 398 V CB -1.180 30.838 31.823 0.326 0.000 0.654 398 V HN 0.963 nan 8.190 nan 0.000 0.451 399 D N -0.048 120.441 120.400 0.148 0.000 2.087 399 D HA -0.203 4.437 4.640 -0.000 0.000 0.192 399 D C 2.281 178.644 176.300 0.105 0.000 0.993 399 D CA 1.585 55.640 54.000 0.093 0.000 0.828 399 D CB -0.170 40.669 40.800 0.064 0.000 0.968 399 D HN 0.302 nan 8.370 nan 0.000 0.448 400 Q N -0.247 119.637 119.800 0.140 0.000 2.077 400 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 400 Q C 2.272 178.412 176.000 0.232 0.000 0.989 400 Q CA 1.289 57.208 55.803 0.194 0.000 0.853 400 Q CB -0.757 28.112 28.738 0.219 0.000 0.907 400 Q HN 0.417 nan 8.270 nan 0.000 0.418 401 M N 0.680 120.424 119.600 0.239 0.000 2.159 401 M HA -0.180 4.299 4.480 -0.000 0.000 0.263 401 M C 1.949 178.397 176.300 0.247 0.000 1.063 401 M CA 1.835 57.289 55.300 0.257 0.000 1.110 401 M CB -0.122 32.609 32.600 0.218 0.000 1.374 401 M HN 0.101 nan 8.290 nan 0.000 0.411 402 K N -0.639 119.839 120.400 0.130 0.000 2.062 402 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 402 K C 2.176 178.836 176.600 0.099 0.000 1.051 402 K CA 1.456 57.788 56.287 0.073 0.000 0.941 402 K CB -0.233 32.284 32.500 0.029 0.000 0.719 402 K HN 0.228 nan 8.250 nan 0.000 0.440 403 R N 0.566 121.112 120.500 0.077 0.000 2.091 403 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 403 R C 2.205 178.539 176.300 0.057 0.000 1.136 403 R CA 2.145 58.250 56.100 0.007 0.000 0.959 403 R CB -1.172 29.064 30.300 -0.106 0.000 0.856 403 R HN 0.411 nan 8.270 nan 0.000 0.437 404 G N -1.032 107.866 108.800 0.163 0.000 2.440 404 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 404 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 404 G C 1.090 175.977 174.900 -0.022 0.000 1.154 404 G CA 1.032 46.218 45.100 0.142 0.000 0.767 404 G HN 0.404 nan 8.290 nan 0.000 0.552 405 Y N 0.605 120.809 120.300 -0.160 0.000 2.242 405 Y HA 0.033 4.583 4.550 -0.000 0.000 0.291 405 Y C 2.829 178.275 175.900 -0.758 0.000 1.137 405 Y CA 1.390 59.196 58.100 -0.489 0.000 1.181 405 Y CB -0.164 38.042 38.460 -0.424 0.000 0.989 405 Y HN 0.259 nan 8.280 nan 0.000 0.527 406 E N -0.255 119.837 120.200 -0.181 0.000 2.110 406 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 406 E C 2.236 178.813 176.600 -0.038 0.000 0.988 406 E CA 0.930 57.286 56.400 -0.073 0.000 0.804 406 E CB -0.041 29.671 29.700 0.020 0.000 0.745 406 E HN 0.376 nan 8.360 nan 0.000 0.458 407 R N -0.026 120.460 120.500 -0.024 0.000 2.081 407 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 407 R C 2.233 178.598 176.300 0.109 0.000 1.131 407 R CA 1.084 57.213 56.100 0.049 0.000 0.960 407 R CB -0.251 30.090 30.300 0.068 0.000 0.856 407 R HN 0.129 nan 8.270 nan 0.000 0.436 408 I N -0.164 120.415 120.570 0.015 0.000 2.179 408 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 408 I C 1.804 177.966 176.117 0.076 0.000 1.088 408 I CA 1.546 62.823 61.300 -0.039 0.000 1.357 408 I CB -0.293 37.566 38.000 -0.235 0.000 1.051 408 I HN 0.195 nan 8.210 nan 0.000 0.409 409 Y N -0.663 119.664 120.300 0.046 0.000 2.333 409 Y HA -0.268 4.282 4.550 -0.000 0.000 0.290 409 Y C 2.344 178.267 175.900 0.038 0.000 1.144 409 Y CA 0.734 58.860 58.100 0.043 0.000 1.228 409 Y CB -0.504 38.003 38.460 0.077 0.000 0.985 409 Y HN 0.273 nan 8.280 nan 0.000 0.542 410 N N 0.188 118.997 118.700 0.181 0.000 2.250 410 N HA -0.109 4.631 4.740 -0.000 0.000 0.181 410 N C 1.205 176.767 175.510 0.087 0.000 1.017 410 N CA 1.021 54.142 53.050 0.117 0.000 0.866 410 N CB 0.079 38.615 38.487 0.081 0.000 0.985 410 N HN 0.319 nan 8.380 nan 0.000 0.429 411 E N -0.791 119.458 120.200 0.081 0.000 2.476 411 E HA 0.064 4.414 4.350 -0.000 0.000 0.199 411 E C 1.183 177.782 176.600 -0.002 0.000 1.021 411 E CA -0.181 56.252 56.400 0.054 0.000 0.907 411 E CB 0.346 30.104 29.700 0.096 0.000 0.974 411 E HN 0.272 nan 8.360 nan 0.000 0.489 412 I N 2.001 122.547 120.570 -0.039 0.000 2.361 412 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 412 I C -1.241 174.736 176.117 -0.233 0.000 1.133 412 I CA 1.135 62.309 61.300 -0.209 0.000 1.413 412 I CB -0.307 37.483 38.000 -0.351 0.000 1.073 412 I HN 0.003 nan 8.210 nan 0.000 0.424 413 P HA -0.091 nan 4.420 nan 0.000 0.220 413 P C 0.970 178.300 177.300 0.050 0.000 1.148 413 P CA 1.344 64.503 63.100 0.097 0.000 0.803 413 P CB -0.019 31.764 31.700 0.138 0.000 0.782 414 D N -0.825 119.583 120.400 0.014 0.000 2.110 414 D HA -0.018 4.622 4.640 -0.000 0.000 0.202 414 D C 2.014 178.307 176.300 -0.012 0.000 0.975 414 D CA 0.804 54.810 54.000 0.010 0.000 0.839 414 D CB -0.775 40.034 40.800 0.015 0.000 0.996 414 D HN 0.123 nan 8.370 nan 0.000 0.464 415 I N 1.113 121.659 120.570 -0.041 0.000 2.194 415 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 415 I C 2.091 178.171 176.117 -0.063 0.000 1.093 415 I CA 0.927 62.191 61.300 -0.061 0.000 1.355 415 I CB -0.360 37.581 38.000 -0.098 0.000 1.046 415 I HN -0.034 nan 8.210 nan 0.000 0.413 416 N N 1.230 119.882 118.700 -0.079 0.000 2.091 416 N HA -0.191 4.549 4.740 -0.000 0.000 0.193 416 N C 1.762 177.273 175.510 0.001 0.000 1.021 416 N CA 1.470 54.506 53.050 -0.023 0.000 0.862 416 N CB -0.294 38.243 38.487 0.084 0.000 1.018 416 N HN 0.293 nan 8.380 nan 0.000 0.429 417 L N -0.541 120.686 121.223 0.007 0.000 2.265 417 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 417 L C 0.905 177.767 176.870 -0.013 0.000 1.117 417 L CA 1.003 55.845 54.840 0.003 0.000 0.782 417 L CB -0.263 41.803 42.059 0.011 0.000 0.914 417 L HN 0.199 nan 8.230 nan 0.000 0.441 418 D N -1.334 119.055 120.400 -0.019 0.000 2.455 418 D HA 0.112 4.752 4.640 -0.000 0.000 0.228 418 D C 0.402 176.686 176.300 -0.027 0.000 1.070 418 D CA 0.490 54.478 54.000 -0.021 0.000 0.881 418 D CB 0.991 41.781 40.800 -0.017 0.000 1.087 418 D HN 0.018 nan 8.370 nan 0.000 0.498 419 V N 3.396 123.290 119.914 -0.033 0.000 2.304 419 V HA 0.298 4.418 4.120 -0.000 0.000 0.278 419 V C -2.446 173.627 176.094 -0.036 0.000 1.018 419 V CA -1.835 60.447 62.300 -0.030 0.000 0.814 419 V CB 1.345 33.147 31.823 -0.035 0.000 1.021 419 V HN -0.158 nan 8.190 nan 0.000 0.440 420 P HA 0.050 nan 4.420 nan 0.000 0.262 420 P C 0.259 177.515 177.300 -0.073 0.000 1.182 420 P CA 0.613 63.617 63.100 -0.159 0.000 0.761 420 P CB -0.008 31.615 31.700 -0.128 0.000 0.795 421 H N 0.096 119.201 119.070 0.060 0.000 2.839 421 H HA -0.130 4.426 4.556 -0.000 0.000 0.298 421 H C 0.933 176.310 175.328 0.080 0.000 1.224 421 H CA 0.757 56.852 56.048 0.078 0.000 1.144 421 H CB -2.118 27.679 29.762 0.059 0.000 1.372 421 H HN 0.356 nan 8.280 nan 0.000 0.408 422 S N -0.917 114.849 115.700 0.110 0.000 2.368 422 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 422 S C 1.831 176.459 174.600 0.048 0.000 1.029 422 S CA 1.167 59.386 58.200 0.031 0.000 0.988 422 S CB -0.151 63.001 63.200 -0.080 0.000 0.838 422 S HN 0.502 nan 8.310 nan 0.000 0.462 423 Y N 2.316 122.659 120.300 0.071 0.000 2.128 423 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 423 Y C 3.079 179.037 175.900 0.096 0.000 1.154 423 Y CA 1.501 59.646 58.100 0.074 0.000 1.149 423 Y CB -0.541 37.952 38.460 0.054 0.000 0.976 423 Y HN 0.386 nan 8.280 nan 0.000 0.505 424 S N -0.853 115.015 115.700 0.280 0.000 2.368 424 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 424 S C 2.016 176.733 174.600 0.195 0.000 1.030 424 S CA 1.472 59.792 58.200 0.201 0.000 0.999 424 S CB -1.162 62.136 63.200 0.162 0.000 0.844 424 S HN 0.188 nan 8.310 nan 0.000 0.459 425 V N 2.038 122.069 119.914 0.195 0.000 2.358 425 V HA -0.065 4.055 4.120 -0.000 0.000 0.246 425 V C 2.577 178.842 176.094 0.285 0.000 1.047 425 V CA 1.642 64.082 62.300 0.233 0.000 1.035 425 V CB -0.827 31.103 31.823 0.178 0.000 0.658 425 V HN 0.485 nan 8.190 nan 0.000 0.452 426 L N 0.963 122.303 121.223 0.195 0.000 2.027 426 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 426 L C 2.758 179.806 176.870 0.297 0.000 1.074 426 L CA 2.694 57.658 54.840 0.208 0.000 0.745 426 L CB -0.648 41.479 42.059 0.114 0.000 0.898 426 L HN 0.662 nan 8.230 nan 0.000 0.433 427 E N -0.786 119.562 120.200 0.246 0.000 2.208 427 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 427 E C 2.065 178.802 176.600 0.227 0.000 0.988 427 E CA 0.486 57.010 56.400 0.207 0.000 0.828 427 E CB -0.264 29.526 29.700 0.149 0.000 0.763 427 E HN 0.455 nan 8.360 nan 0.000 0.478 428 R N -0.277 120.387 120.500 0.273 0.000 2.075 428 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 428 R C 2.168 178.735 176.300 0.446 0.000 1.126 428 R CA 1.595 57.877 56.100 0.304 0.000 0.963 428 R CB -0.411 30.054 30.300 0.276 0.000 0.858 428 R HN 0.219 nan 8.270 nan 0.000 0.435 429 F N 0.909 121.079 119.950 0.366 0.000 2.113 429 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 429 F C 2.176 178.081 175.800 0.175 0.000 1.103 429 F CA 1.140 59.254 58.000 0.190 0.000 1.248 429 F CB -0.214 38.760 39.000 -0.042 0.000 0.999 429 F HN -0.285 nan 8.300 nan 0.000 0.475 430 V N 0.159 120.301 119.914 0.381 0.000 2.332 430 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 430 V C 2.313 178.508 176.094 0.169 0.000 1.055 430 V CA 2.254 64.742 62.300 0.315 0.000 1.038 430 V CB -0.616 31.412 31.823 0.343 0.000 0.651 430 V HN 0.299 nan 8.190 nan 0.000 0.450 431 E N 0.101 120.401 120.200 0.167 0.000 2.072 431 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 431 E C 2.230 178.913 176.600 0.137 0.000 0.985 431 E CA 1.215 57.714 56.400 0.166 0.000 0.801 431 E CB -0.207 29.580 29.700 0.145 0.000 0.750 431 E HN 0.527 nan 8.360 nan 0.000 0.452 432 E N -0.268 119.984 120.200 0.087 0.000 2.085 432 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 432 E C 2.285 178.841 176.600 -0.073 0.000 0.994 432 E CA 1.240 57.653 56.400 0.022 0.000 0.801 432 E CB -0.544 29.188 29.700 0.055 0.000 0.743 432 E HN 0.370 nan 8.360 nan 0.000 0.453 433 C N 0.388 119.603 119.300 -0.141 0.000 2.440 433 C HA -0.097 4.363 4.460 -0.000 0.000 0.278 433 C C 2.490 177.436 174.990 -0.073 0.000 1.295 433 C CA 0.184 59.107 59.018 -0.157 0.000 1.738 433 C CB -1.184 26.460 27.740 -0.161 0.000 1.987 433 C HN 0.362 nan 8.230 nan 0.000 0.492 434 F N 1.681 121.550 119.950 -0.136 0.000 2.146 434 F HA -0.131 4.395 4.527 -0.000 0.000 0.298 434 F C 2.451 178.201 175.800 -0.083 0.000 1.096 434 F CA 1.870 59.799 58.000 -0.119 0.000 1.275 434 F CB -0.635 38.317 39.000 -0.080 0.000 1.008 434 F HN 0.096 nan 8.300 nan 0.000 0.480 435 Q N 0.243 119.959 119.800 -0.141 0.000 2.291 435 Q HA 0.043 4.383 4.340 -0.000 0.000 0.205 435 Q C 1.892 177.777 176.000 -0.191 0.000 0.970 435 Q CA 1.310 56.987 55.803 -0.211 0.000 0.876 435 Q CB -0.397 28.311 28.738 -0.050 0.000 0.935 435 Q HN 0.451 nan 8.270 nan 0.000 0.455 436 A N -1.193 121.539 122.820 -0.147 0.000 2.251 436 A HA 0.401 4.721 4.320 -0.000 0.000 0.209 436 A C 1.298 178.805 177.584 -0.128 0.000 1.187 436 A CA 0.596 52.567 52.037 -0.110 0.000 0.823 436 A CB -0.419 18.535 19.000 -0.077 0.000 0.846 436 A HN 0.411 nan 8.150 nan 0.000 0.486 437 G N 0.254 108.923 108.800 -0.219 0.000 2.198 437 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 437 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 437 G C 0.586 175.366 174.900 -0.201 0.000 1.042 437 G CA 0.554 45.528 45.100 -0.210 0.000 0.791 437 G HN 1.362 nan 8.290 nan 0.000 0.502 438 I N -2.067 118.300 120.570 -0.338 0.000 4.018 438 I HA 0.582 4.751 4.170 -0.000 0.000 0.337 438 I C 0.779 176.347 176.117 -0.914 0.000 1.327 438 I CA -0.387 60.447 61.300 -0.776 0.000 1.100 438 I CB 0.180 37.844 38.000 -0.559 0.000 1.025 438 I HN 0.335 nan 8.210 nan 0.000 0.396 439 I N -0.658 119.621 120.570 -0.486 0.000 2.769 439 I HA 0.633 4.803 4.170 -0.000 0.000 0.298 439 I C 0.072 176.141 176.117 -0.079 0.000 1.128 439 I CA -0.869 60.191 61.300 -0.399 0.000 1.031 439 I CB 2.139 39.866 38.000 -0.456 0.000 1.235 439 I HN 0.067 nan 8.210 nan 0.000 0.423 440 S N 3.105 118.758 115.700 -0.080 0.000 2.600 440 S HA 0.210 4.680 4.470 -0.000 0.000 0.265 440 S C 0.903 175.542 174.600 0.065 0.000 1.325 440 S CA -0.350 57.883 58.200 0.056 0.000 1.002 440 S CB 1.425 64.632 63.200 0.012 0.000 0.921 440 S HN 0.938 nan 8.310 nan 0.000 0.554 441 K N 0.257 120.717 120.400 0.100 0.000 2.152 441 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 441 K C 2.300 178.787 176.600 -0.189 0.000 1.048 441 K CA 1.571 57.758 56.287 -0.167 0.000 0.933 441 K CB -0.267 32.212 32.500 -0.035 0.000 0.721 441 K HN 0.788 nan 8.250 nan 0.000 0.447 442 Q N 0.592 120.343 119.800 -0.082 0.000 2.020 442 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 442 Q C 2.191 178.153 176.000 -0.063 0.000 0.982 442 Q CA 1.464 57.230 55.803 -0.063 0.000 0.838 442 Q CB -0.076 28.648 28.738 -0.023 0.000 0.899 442 Q HN 0.382 nan 8.270 nan 0.000 0.423 443 L N 0.461 121.648 121.223 -0.059 0.000 1.989 443 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 443 L C 2.942 179.806 176.870 -0.010 0.000 1.071 443 L CA 1.350 56.180 54.840 -0.017 0.000 0.749 443 L CB -0.503 41.476 42.059 -0.134 0.000 0.890 443 L HN 0.308 nan 8.230 nan 0.000 0.431 444 R N 0.400 120.804 120.500 -0.160 0.000 2.094 444 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 444 R C 1.794 177.957 176.300 -0.228 0.000 1.137 444 R CA 2.320 58.275 56.100 -0.242 0.000 0.943 444 R CB -0.726 29.191 30.300 -0.639 0.000 0.850 444 R HN 0.393 nan 8.270 nan 0.000 0.433 445 D N 0.577 120.835 120.400 -0.236 0.000 2.178 445 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 445 D C 1.753 177.966 176.300 -0.145 0.000 0.980 445 D CA 0.635 54.527 54.000 -0.180 0.000 0.842 445 D CB -0.179 40.532 40.800 -0.148 0.000 0.948 445 D HN 0.144 nan 8.370 nan 0.000 0.472 446 L N 0.455 121.610 121.223 -0.112 0.000 2.465 446 L HA 0.014 4.353 4.340 -0.000 0.000 0.224 446 L C 0.652 177.349 176.870 -0.288 0.000 1.145 446 L CA 0.285 55.077 54.840 -0.081 0.000 0.834 446 L CB -0.262 41.840 42.059 0.071 0.000 0.944 446 L HN 0.019 nan 8.230 nan 0.000 0.451 447 C N 3.274 122.238 119.300 -0.559 0.000 2.651 447 C HA 0.235 4.695 4.460 -0.000 0.000 0.410 447 C C -1.647 173.114 174.990 -0.383 0.000 1.372 447 C CA -1.777 56.666 59.018 -0.958 0.000 1.707 447 C CB -0.621 26.695 27.740 -0.707 0.000 2.501 447 C HN 0.300 nan 8.230 nan 0.000 0.598 448 P HA 0.120 nan 4.420 nan 0.000 0.271 448 P C 0.315 177.639 177.300 0.040 0.000 1.216 448 P CA 0.290 63.378 63.100 -0.019 0.000 0.776 448 P CB 1.089 32.865 31.700 0.128 0.000 0.881 449 S N 3.119 118.798 115.700 -0.035 0.000 2.441 449 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 449 S C 0.756 175.216 174.600 -0.232 0.000 1.043 449 S CA 0.383 58.537 58.200 -0.077 0.000 0.948 449 S CB -0.557 62.600 63.200 -0.072 0.000 0.810 449 S HN 0.675 nan 8.310 nan 0.000 0.504 450 R N 0.000 120.346 120.500 -0.257 0.000 2.786 450 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 450 R CA 0.000 55.886 56.100 -0.357 0.000 0.921 450 R CB 0.000 29.805 30.300 -0.824 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535