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 3o6n_1_A DATA FIRST_RESID 140 DATA SEQUENCE QPEYKcIXXX XXXDcVFYDV HIDMQTQDVY FGFEDITLNN QKIVTFKNST DATA SEQUENCE MRKLPAALLD SFRQVELLNL NDLQIEEIDT YAFAYAHTIQ KLYMGFNAIR DATA SEQUENCE YLPPHVFQNV PLLTVLVLER NDLSSLPRGI FHNTPKLTTL SMSNNNLERI DATA SEQUENCE EDDTFQATTS LQNLQLSSNR LTHVDLSLIP SLFHANVSYN LLSTLAIPIA DATA SEQUENCE VEELDASHNS INVVRGPVNV ELTILKLQHN NLTDTAWLLN YPGLVEVDLS DATA SEQUENCE YNELEKIMYH PFVKMQRLER LYISNNRLVA LNLYGQPIPT LKVLDLSHNH DATA SEQUENCE LLHVERNQPQ FDRLENLYLD HNSIVTLKLS THHTLKNLTL SHNDWDcNSL DATA SEQUENCE RALFRNVARP AVDDADQHcK IDYQLEHGLc cKES 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 140 Q HA 0.000 nan 4.340 nan 0.000 0.214 140 Q C 0.000 175.894 176.000 -0.176 0.000 1.003 140 Q CA 0.000 55.699 55.803 -0.173 0.000 1.022 140 Q CB 0.000 28.675 28.738 -0.105 0.000 1.108 141 P HA 0.012 nan 4.420 nan 0.000 0.267 141 P C -0.675 176.312 177.300 -0.521 0.000 1.200 141 P CA 0.089 62.935 63.100 -0.423 0.000 0.772 141 P CB 0.652 32.001 31.700 -0.585 0.000 0.855 142 E N 1.767 121.662 120.200 -0.508 0.000 2.220 142 E HA 0.234 4.585 4.350 0.001 0.000 0.256 142 E C -1.291 175.071 176.600 -0.396 0.000 0.881 142 E CA -0.670 55.526 56.400 -0.340 0.000 0.766 142 E CB 0.384 30.016 29.700 -0.113 0.000 1.187 142 E HN 0.304 nan 8.360 nan 0.000 0.419 143 Y N 3.437 123.671 120.300 -0.109 0.000 2.341 143 Y HA 0.358 4.909 4.550 0.001 0.000 0.340 143 Y C 0.408 176.462 175.900 0.257 0.000 0.997 143 Y CA -0.709 57.400 58.100 0.015 0.000 1.149 143 Y CB 0.918 39.297 38.460 -0.135 0.000 1.171 143 Y HN 0.204 nan 8.280 nan 0.000 0.494 144 K N 1.908 122.529 120.400 0.368 0.000 2.221 144 K HA 0.500 4.820 4.320 0.001 0.000 0.243 144 K C -0.399 176.292 176.600 0.152 0.000 0.968 144 K CA -0.714 55.714 56.287 0.234 0.000 0.846 144 K CB 1.960 34.445 32.500 -0.025 0.000 1.141 144 K HN 0.649 nan 8.250 nan 0.000 0.434 145 c N 1.310 119.875 118.600 -0.058 0.000 2.745 145 c HA 0.254 4.825 4.570 0.001 0.000 0.387 145 c C 1.487 175.535 174.090 -0.070 0.000 1.312 145 c CA -0.375 55.782 56.329 -0.286 0.000 2.204 145 c CB -1.025 41.355 42.510 -0.218 0.000 2.686 145 c HN 0.835 nan 8.230 nan 0.000 0.705 154 c N 1.571 120.100 118.600 -0.118 0.000 2.679 154 c HA 0.729 5.300 4.570 0.001 0.000 0.354 154 c C -1.165 172.669 174.090 -0.426 0.000 1.067 154 c CA -0.247 55.916 56.329 -0.276 0.000 1.317 154 c CB 0.417 42.736 42.510 -0.319 0.000 1.843 154 c HN 0.146 nan 8.230 nan 0.000 0.459 155 V N 6.950 126.629 119.914 -0.392 0.000 2.357 155 V HA 0.483 4.603 4.120 0.001 0.000 0.284 155 V C -0.264 175.557 176.094 -0.456 0.000 1.018 155 V CA -0.205 61.857 62.300 -0.396 0.000 0.841 155 V CB 0.909 32.615 31.823 -0.194 0.000 0.991 155 V HN 0.723 nan 8.190 nan 0.000 0.437 156 F N 4.134 123.806 119.950 -0.463 0.000 2.399 156 F HA 0.538 5.066 4.527 0.001 0.000 0.342 156 F C -0.063 175.563 175.800 -0.290 0.000 1.106 156 F CA -0.221 57.567 58.000 -0.352 0.000 1.196 156 F CB 0.696 39.318 39.000 -0.631 0.000 1.163 156 F HN 0.343 nan 8.300 nan 0.000 0.547 157 Y N 1.220 121.588 120.300 0.112 0.000 2.409 157 Y HA 0.254 4.804 4.550 0.001 0.000 0.343 157 Y C -0.033 175.889 175.900 0.036 0.000 0.973 157 Y CA -1.137 57.001 58.100 0.063 0.000 1.064 157 Y CB 1.384 39.875 38.460 0.053 0.000 1.207 157 Y HN 0.634 nan 8.280 nan 0.000 0.452 158 D N 1.212 121.677 120.400 0.109 0.000 2.800 158 D HA -0.146 4.495 4.640 0.001 0.000 0.232 158 D C -0.885 175.231 176.300 -0.308 0.000 1.137 158 D CA 0.466 54.456 54.000 -0.016 0.000 0.718 158 D CB -1.252 39.675 40.800 0.212 0.000 1.084 158 D HN 0.127 nan 8.370 nan 0.000 0.432 159 V N 1.626 121.209 119.914 -0.551 0.000 2.488 159 V HA 0.129 4.249 4.120 0.001 0.000 0.277 159 V C 0.654 176.269 176.094 -0.797 0.000 1.046 159 V CA 0.190 61.940 62.300 -0.917 0.000 0.986 159 V CB 1.292 32.706 31.823 -0.683 0.000 0.989 159 V HN 0.182 nan 8.190 nan 0.000 0.475 160 H N 5.784 124.746 119.070 -0.181 0.000 2.991 160 H HA 0.506 5.063 4.556 0.001 0.000 0.304 160 H C -0.719 174.605 175.328 -0.007 0.000 1.040 160 H CA -0.337 55.683 56.048 -0.047 0.000 1.410 160 H CB 1.453 31.222 29.762 0.012 0.000 1.529 160 H HN 0.487 nan 8.280 nan 0.000 0.509 161 I N 3.519 124.120 120.570 0.053 0.000 2.436 161 I HA 0.132 4.303 4.170 0.001 0.000 0.289 161 I C -0.049 176.085 176.117 0.029 0.000 1.010 161 I CA -0.693 60.632 61.300 0.042 0.000 1.098 161 I CB 1.820 39.831 38.000 0.018 0.000 1.266 161 I HN 0.534 nan 8.210 nan 0.000 0.434 162 D N 5.227 125.644 120.400 0.029 0.000 2.588 162 D HA 0.348 4.989 4.640 0.001 0.000 0.268 162 D C 0.968 177.271 176.300 0.006 0.000 1.176 162 D CA -0.715 53.293 54.000 0.015 0.000 1.080 162 D CB 0.716 41.524 40.800 0.014 0.000 1.186 162 D HN 0.234 nan 8.370 nan 0.000 0.619 163 M N -0.629 118.973 119.600 0.003 0.000 2.159 163 M HA -0.144 4.337 4.480 0.001 0.000 0.263 163 M C 1.859 178.161 176.300 0.004 0.000 1.063 163 M CA 1.725 57.026 55.300 0.002 0.000 1.110 163 M CB -1.308 31.294 32.600 0.003 0.000 1.374 163 M HN 0.532 nan 8.290 nan 0.000 0.411 164 Q N -0.030 119.772 119.800 0.003 0.000 2.079 164 Q HA -0.029 4.311 4.340 0.001 0.000 0.200 164 Q C 0.257 176.257 176.000 -0.000 0.000 0.974 164 Q CA 0.728 56.532 55.803 0.002 0.000 0.840 164 Q CB -0.490 28.249 28.738 0.001 0.000 0.898 164 Q HN 0.460 nan 8.270 nan 0.000 0.430 165 T N 2.671 117.226 114.554 0.002 0.000 2.830 165 T HA -0.105 4.246 4.350 0.001 0.000 0.282 165 T C 0.299 174.992 174.700 -0.012 0.000 1.024 165 T CA 0.374 62.472 62.100 -0.003 0.000 1.144 165 T CB 0.371 69.244 68.868 0.009 0.000 1.035 165 T HN 0.186 nan 8.240 nan 0.000 0.507 166 Q N 1.500 121.283 119.800 -0.028 0.000 2.335 166 Q HA 0.111 4.452 4.340 0.001 0.000 0.180 166 Q C 0.143 176.105 176.000 -0.063 0.000 1.101 166 Q CA -0.876 54.903 55.803 -0.039 0.000 1.165 166 Q CB 0.366 29.075 28.738 -0.048 0.000 1.220 166 Q HN 0.591 nan 8.270 nan 0.000 0.626 167 D N 0.425 120.776 120.400 -0.082 0.000 2.488 167 D HA 0.091 4.732 4.640 0.001 0.000 0.238 167 D C -0.636 175.505 176.300 -0.264 0.000 1.138 167 D CA 0.411 54.338 54.000 -0.122 0.000 0.873 167 D CB 0.645 41.380 40.800 -0.108 0.000 1.183 167 D HN 0.057 nan 8.370 nan 0.000 0.458 168 V N 2.003 121.765 119.914 -0.252 0.000 3.113 168 V HA 0.369 4.489 4.120 0.001 0.000 0.316 168 V C -0.857 174.994 176.094 -0.405 0.000 1.125 168 V CA -0.856 61.213 62.300 -0.386 0.000 1.026 168 V CB 1.657 33.355 31.823 -0.208 0.000 1.080 168 V HN 0.326 nan 8.190 nan 0.000 0.444 169 Y N 0.788 120.934 120.300 -0.258 0.000 2.393 169 Y HA 0.722 5.272 4.550 0.001 0.000 0.341 169 Y C -0.562 175.147 175.900 -0.318 0.000 0.988 169 Y CA -1.530 56.464 58.100 -0.176 0.000 1.078 169 Y CB 1.526 39.908 38.460 -0.129 0.000 1.203 169 Y HN 0.391 nan 8.280 nan 0.000 0.453 170 F N 0.913 121.047 119.950 0.307 0.000 2.520 170 F HA 0.640 5.168 4.527 0.001 0.000 0.322 170 F C 0.867 176.947 175.800 0.466 0.000 1.103 170 F CA -0.334 57.865 58.000 0.331 0.000 0.926 170 F CB 1.722 40.864 39.000 0.236 0.000 1.154 170 F HN 0.711 nan 8.300 nan 0.000 0.453 171 G N 1.985 111.219 108.800 0.723 0.000 2.575 171 G HA2 -0.285 3.676 3.960 0.001 0.000 0.267 171 G HA3 -0.285 3.676 3.960 0.001 0.000 0.267 171 G C -0.732 174.157 174.900 -0.018 0.000 1.264 171 G CA -0.594 44.765 45.100 0.432 0.000 0.935 171 G HN 0.470 nan 8.290 nan 0.000 0.568 172 F N 1.083 121.064 119.950 0.052 0.000 2.371 172 F HA 0.480 5.008 4.527 0.001 0.000 0.329 172 F C 1.706 177.469 175.800 -0.062 0.000 1.107 172 F CA 0.375 58.364 58.000 -0.018 0.000 1.137 172 F CB 1.479 40.452 39.000 -0.046 0.000 1.214 172 F HN 0.784 nan 8.300 nan 0.000 0.536 173 E N 0.702 120.960 120.200 0.097 0.000 2.118 173 E HA -0.267 4.084 4.350 0.001 0.000 0.195 173 E C 0.266 176.866 176.600 0.000 0.000 0.992 173 E CA 0.977 57.365 56.400 -0.020 0.000 0.804 173 E CB -0.062 29.594 29.700 -0.075 0.000 0.741 173 E HN 0.568 nan 8.360 nan 0.000 0.458 174 D N 0.537 120.955 120.400 0.030 0.000 2.342 174 D HA -0.053 4.588 4.640 0.001 0.000 0.260 174 D C 1.205 177.486 176.300 -0.032 0.000 1.278 174 D CA -0.119 53.871 54.000 -0.017 0.000 0.910 174 D CB 0.410 41.181 40.800 -0.049 0.000 1.079 174 D HN 0.089 nan 8.370 nan 0.000 0.496 175 I N 3.199 123.738 120.570 -0.053 0.000 2.248 175 I HA -0.281 3.890 4.170 0.001 0.000 0.248 175 I C 2.383 178.440 176.117 -0.099 0.000 1.107 175 I CA 1.451 62.699 61.300 -0.086 0.000 1.373 175 I CB -1.792 36.162 38.000 -0.077 0.000 1.055 175 I HN 0.560 nan 8.210 nan 0.000 0.418 176 T N -1.159 113.350 114.554 -0.074 0.000 2.977 176 T HA -0.084 4.267 4.350 0.001 0.000 0.271 176 T C 1.826 176.472 174.700 -0.090 0.000 1.105 176 T CA 0.809 62.867 62.100 -0.069 0.000 1.116 176 T CB -0.560 68.274 68.868 -0.056 0.000 0.878 176 T HN 0.341 nan 8.240 nan 0.000 0.509 177 L N 0.577 121.732 121.223 -0.113 0.000 2.418 177 L HA 0.184 4.525 4.340 0.001 0.000 0.218 177 L C 0.841 177.660 176.870 -0.085 0.000 1.125 177 L CA 0.259 55.017 54.840 -0.138 0.000 0.835 177 L CB -0.372 41.516 42.059 -0.285 0.000 0.953 177 L HN 0.221 nan 8.230 nan 0.000 0.454 178 N N 2.059 120.648 118.700 -0.185 0.000 3.298 178 N HA 0.008 4.749 4.740 0.001 0.000 0.292 178 N C 0.314 175.696 175.510 -0.213 0.000 1.271 178 N CA 0.044 52.834 53.050 -0.434 0.000 1.184 178 N CB -0.022 37.730 38.487 -1.226 0.000 1.452 178 N HN 0.368 nan 8.380 nan 0.000 0.534 179 N N -0.272 118.401 118.700 -0.045 0.000 2.268 179 N HA -0.030 4.711 4.740 0.001 0.000 0.204 179 N C -0.035 175.526 175.510 0.085 0.000 1.124 179 N CA -0.110 52.952 53.050 0.020 0.000 0.838 179 N CB 0.212 38.703 38.487 0.006 0.000 0.994 179 N HN 0.117 nan 8.380 nan 0.000 0.489 180 Q N 0.806 120.698 119.800 0.153 0.000 2.361 180 Q HA 0.173 4.513 4.340 0.001 0.000 0.276 180 Q C 0.723 176.824 176.000 0.168 0.000 1.022 180 Q CA 0.518 56.421 55.803 0.167 0.000 0.898 180 Q CB 1.146 30.009 28.738 0.209 0.000 1.246 180 Q HN 0.247 nan 8.270 nan 0.000 0.410 181 K N 1.167 121.633 120.400 0.110 0.000 2.370 181 K HA 0.219 4.540 4.320 0.001 0.000 0.194 181 K C -0.173 176.483 176.600 0.092 0.000 1.070 181 K CA 0.260 56.609 56.287 0.104 0.000 0.998 181 K CB 0.769 33.317 32.500 0.079 0.000 0.911 181 K HN 0.436 nan 8.250 nan 0.000 0.533 182 I N 2.150 122.759 120.570 0.065 0.000 2.382 182 I HA 0.273 4.443 4.170 0.001 0.000 0.286 182 I C -0.572 175.547 176.117 0.003 0.000 1.002 182 I CA -0.875 60.453 61.300 0.047 0.000 1.135 182 I CB 1.380 39.398 38.000 0.030 0.000 1.288 182 I HN -0.312 nan 8.210 nan 0.000 0.448 183 V N 5.346 125.269 119.914 0.016 0.000 2.487 183 V HA 0.647 4.768 4.120 0.001 0.000 0.298 183 V C 0.107 176.198 176.094 -0.005 0.000 1.028 183 V CA -0.208 62.058 62.300 -0.057 0.000 0.860 183 V CB 2.161 33.968 31.823 -0.028 0.000 0.991 183 V HN 0.904 nan 8.190 nan 0.000 0.427 184 T N 4.358 118.841 114.554 -0.118 0.000 2.865 184 T HA 0.782 5.133 4.350 0.001 0.000 0.294 184 T C -1.591 173.001 174.700 -0.179 0.000 1.119 184 T CA -0.277 61.820 62.100 -0.005 0.000 1.007 184 T CB 1.345 70.200 68.868 -0.022 0.000 1.225 184 T HN 0.272 nan 8.240 nan 0.000 0.515 185 F N 1.744 121.657 119.950 -0.061 0.000 2.546 185 F HA 0.695 5.223 4.527 0.001 0.000 0.320 185 F C 0.281 175.950 175.800 -0.219 0.000 1.076 185 F CA -1.045 56.894 58.000 -0.102 0.000 0.928 185 F CB 1.922 40.874 39.000 -0.080 0.000 1.189 185 F HN 0.063 nan 8.300 nan 0.000 0.465 186 K N 1.604 121.869 120.400 -0.224 0.000 2.378 186 K HA 0.254 4.574 4.320 0.001 0.000 0.252 186 K C -0.451 176.049 176.600 -0.167 0.000 0.931 186 K CA -0.848 55.245 56.287 -0.323 0.000 0.794 186 K CB 1.615 33.642 32.500 -0.788 0.000 1.181 186 K HN 0.647 nan 8.250 nan 0.000 0.425 187 N N 0.997 119.676 118.700 -0.035 0.000 2.725 187 N HA -0.164 4.577 4.740 0.001 0.000 0.251 187 N C -1.268 174.231 175.510 -0.018 0.000 1.031 187 N CA 0.743 53.822 53.050 0.048 0.000 0.720 187 N CB -0.505 38.072 38.487 0.150 0.000 0.930 187 N HN 0.520 nan 8.380 nan 0.000 0.543 188 S N -0.822 114.834 115.700 -0.073 0.000 2.599 188 S HA 0.760 5.230 4.470 0.001 0.000 0.294 188 S C -0.017 174.492 174.600 -0.152 0.000 1.094 188 S CA -0.392 57.670 58.200 -0.231 0.000 0.931 188 S CB 2.436 65.580 63.200 -0.093 0.000 1.093 188 S HN 0.378 nan 8.310 nan 0.000 0.488 189 T N -0.458 113.985 114.554 -0.186 0.000 2.921 189 T HA 0.696 5.047 4.350 0.001 0.000 0.297 189 T C -0.887 173.745 174.700 -0.112 0.000 1.013 189 T CA -0.714 61.349 62.100 -0.061 0.000 0.990 189 T CB 0.768 69.701 68.868 0.108 0.000 1.023 189 T HN 0.486 nan 8.240 nan 0.000 0.447 190 M N 3.456 122.971 119.600 -0.142 0.000 1.956 190 M HA 0.336 4.817 4.480 0.001 0.000 0.256 190 M C 1.109 177.354 176.300 -0.092 0.000 0.869 190 M CA -0.700 54.520 55.300 -0.134 0.000 0.886 190 M CB 1.787 34.247 32.600 -0.233 0.000 1.739 190 M HN 0.647 nan 8.290 nan 0.000 0.381 191 R N 0.828 121.300 120.500 -0.047 0.000 2.152 191 R HA -0.022 4.319 4.340 0.001 0.000 0.232 191 R C 0.721 176.995 176.300 -0.044 0.000 1.117 191 R CA 0.918 56.996 56.100 -0.036 0.000 0.981 191 R CB 0.142 30.433 30.300 -0.015 0.000 0.870 191 R HN 0.397 nan 8.270 nan 0.000 0.451 192 K N 1.181 121.555 120.400 -0.044 0.000 2.426 192 K HA 0.176 4.496 4.320 0.001 0.000 0.254 192 K C -1.322 175.240 176.600 -0.063 0.000 0.936 192 K CA -0.729 55.529 56.287 -0.049 0.000 0.801 192 K CB 1.408 33.891 32.500 -0.027 0.000 1.139 192 K HN -0.160 nan 8.250 nan 0.000 0.424 193 L N 7.144 128.316 121.223 -0.086 0.000 2.369 193 L HA 0.318 4.659 4.340 0.001 0.000 0.279 193 L C -2.308 174.507 176.870 -0.090 0.000 1.108 193 L CA -1.233 53.538 54.840 -0.117 0.000 0.852 193 L CB 0.382 42.364 42.059 -0.128 0.000 1.169 193 L HN 0.550 nan 8.230 nan 0.000 0.452 194 P HA 0.193 nan 4.420 nan 0.000 0.284 194 P C -0.274 177.006 177.300 -0.032 0.000 1.258 194 P CA -0.519 62.583 63.100 0.002 0.000 0.824 194 P CB 1.407 33.172 31.700 0.109 0.000 1.038 195 A N 2.521 125.355 122.820 0.024 0.000 2.067 195 A HA -0.028 4.293 4.320 0.001 0.000 0.219 195 A C 2.151 179.770 177.584 0.058 0.000 1.158 195 A CA 1.722 53.783 52.037 0.039 0.000 0.661 195 A CB -1.495 17.580 19.000 0.125 0.000 0.801 195 A HN 0.582 nan 8.150 nan 0.000 0.452 196 A N -0.253 122.639 122.820 0.120 0.000 2.024 196 A HA -0.048 4.272 4.320 0.001 0.000 0.220 196 A C 2.052 179.762 177.584 0.211 0.000 1.164 196 A CA 1.692 53.863 52.037 0.224 0.000 0.643 196 A CB -0.513 18.695 19.000 0.347 0.000 0.806 196 A HN 0.673 nan 8.150 nan 0.000 0.451 197 L N -0.363 120.812 121.223 -0.079 0.000 1.961 197 L HA -0.072 4.268 4.340 0.001 0.000 0.210 197 L C 2.117 178.944 176.870 -0.071 0.000 1.072 197 L CA 1.973 56.532 54.840 -0.468 0.000 0.749 197 L CB -0.530 41.037 42.059 -0.819 0.000 0.889 197 L HN 0.371 nan 8.230 nan 0.000 0.432 198 L N -0.641 120.538 121.223 -0.073 0.000 2.492 198 L HA -0.036 4.305 4.340 0.001 0.000 0.223 198 L C 1.699 178.619 176.870 0.083 0.000 1.132 198 L CA 0.170 55.037 54.840 0.044 0.000 0.850 198 L CB -0.595 41.445 42.059 -0.030 0.000 0.966 198 L HN 0.263 nan 8.230 nan 0.000 0.454 199 D N -0.504 119.918 120.400 0.037 0.000 2.219 199 D HA -0.104 4.536 4.640 0.001 0.000 0.205 199 D C 2.216 178.465 176.300 -0.086 0.000 0.970 199 D CA 1.013 54.945 54.000 -0.113 0.000 0.851 199 D CB 0.267 41.038 40.800 -0.049 0.000 0.943 199 D HN 0.100 nan 8.370 nan 0.000 0.488 200 S N -1.003 114.758 115.700 0.101 0.000 2.475 200 S HA 0.164 4.635 4.470 0.001 0.000 0.224 200 S C 0.439 175.051 174.600 0.020 0.000 1.042 200 S CA -0.208 58.057 58.200 0.107 0.000 0.935 200 S CB 0.438 63.812 63.200 0.291 0.000 0.801 200 S HN 0.099 nan 8.310 nan 0.000 0.509 201 F N 2.318 122.309 119.950 0.068 0.000 2.293 201 F HA 0.415 4.943 4.527 0.001 0.000 0.370 201 F C 1.128 176.974 175.800 0.078 0.000 1.090 201 F CA -0.592 57.461 58.000 0.089 0.000 1.133 201 F CB 0.695 39.764 39.000 0.115 0.000 1.360 201 F HN -0.149 nan 8.300 nan 0.000 0.489 202 R N 1.481 122.077 120.500 0.160 0.000 2.468 202 R HA 0.134 4.474 4.340 0.001 0.000 0.280 202 R C 0.307 176.711 176.300 0.174 0.000 0.963 202 R CA 0.184 56.388 56.100 0.174 0.000 1.083 202 R CB 0.313 30.698 30.300 0.141 0.000 1.200 202 R HN 0.651 nan 8.270 nan 0.000 0.541 203 Q N 0.324 120.224 119.800 0.167 0.000 2.135 203 Q HA 0.188 4.529 4.340 0.001 0.000 0.231 203 Q C -0.524 175.570 176.000 0.157 0.000 0.817 203 Q CA -0.212 55.678 55.803 0.144 0.000 1.073 203 Q CB 1.806 30.607 28.738 0.105 0.000 1.176 203 Q HN -0.020 nan 8.270 nan 0.000 0.478 204 V N 1.718 121.744 119.914 0.187 0.000 2.572 204 V HA -0.033 4.088 4.120 0.001 0.000 0.291 204 V C 0.971 177.151 176.094 0.144 0.000 1.039 204 V CA 0.832 63.236 62.300 0.173 0.000 1.055 204 V CB 1.070 33.003 31.823 0.183 0.000 0.969 204 V HN 0.387 nan 8.190 nan 0.000 0.482 205 E N 3.435 123.709 120.200 0.122 0.000 2.290 205 E HA 0.281 4.631 4.350 0.001 0.000 0.199 205 E C 0.144 176.807 176.600 0.104 0.000 0.912 205 E CA -0.032 56.430 56.400 0.103 0.000 0.924 205 E CB 0.920 30.671 29.700 0.085 0.000 0.901 205 E HN 0.528 nan 8.360 nan 0.000 0.487 206 L N 2.164 123.460 121.223 0.121 0.000 2.372 206 L HA 0.393 4.734 4.340 0.001 0.000 0.274 206 L C -1.691 175.287 176.870 0.180 0.000 0.988 206 L CA -0.885 54.049 54.840 0.158 0.000 0.833 206 L CB 1.380 43.540 42.059 0.169 0.000 1.236 206 L HN -0.003 nan 8.230 nan 0.000 0.410 207 L N 5.583 126.934 121.223 0.213 0.000 2.298 207 L HA 0.505 4.846 4.340 0.001 0.000 0.284 207 L C -0.731 176.325 176.870 0.311 0.000 1.013 207 L CA -0.028 54.951 54.840 0.230 0.000 0.824 207 L CB 1.256 43.449 42.059 0.224 0.000 1.221 207 L HN 0.546 nan 8.230 nan 0.000 0.418 208 N N 5.565 124.436 118.700 0.285 0.000 2.527 208 N HA 0.282 5.023 4.740 0.001 0.000 0.236 208 N C -0.443 175.217 175.510 0.249 0.000 0.999 208 N CA -0.174 53.042 53.050 0.278 0.000 0.935 208 N CB 0.582 39.155 38.487 0.144 0.000 1.132 208 N HN 0.760 nan 8.380 nan 0.000 0.511 209 L N 1.737 123.082 121.223 0.204 0.000 2.928 209 L HA 0.320 4.661 4.340 0.001 0.000 0.246 209 L C 0.109 177.026 176.870 0.079 0.000 1.239 209 L CA -0.509 54.371 54.840 0.068 0.000 1.035 209 L CB -0.320 41.753 42.059 0.022 0.000 1.360 209 L HN 0.247 nan 8.230 nan 0.000 0.529 210 N N 1.323 120.112 118.700 0.149 0.000 2.454 210 N HA -0.028 4.712 4.740 0.001 0.000 0.260 210 N C 0.418 176.002 175.510 0.122 0.000 1.218 210 N CA 0.536 53.706 53.050 0.199 0.000 0.904 210 N CB 0.293 38.921 38.487 0.235 0.000 1.065 210 N HN 0.120 nan 8.380 nan 0.000 0.462 211 D N 1.307 121.806 120.400 0.166 0.000 2.689 211 D HA -0.179 4.462 4.640 0.001 0.000 0.237 211 D C -0.330 175.976 176.300 0.011 0.000 1.148 211 D CA 0.366 54.419 54.000 0.088 0.000 0.656 211 D CB -0.902 39.910 40.800 0.020 0.000 1.050 211 D HN 0.346 nan 8.370 nan 0.000 0.426 212 L N 0.519 121.728 121.223 -0.024 0.000 2.667 212 L HA 0.284 4.624 4.340 0.001 0.000 0.232 212 L C 1.237 178.063 176.870 -0.073 0.000 1.138 212 L CA 0.670 55.450 54.840 -0.100 0.000 0.921 212 L CB -0.409 41.513 42.059 -0.228 0.000 1.180 212 L HN 0.318 nan 8.230 nan 0.000 0.487 213 Q N -0.170 119.614 119.800 -0.025 0.000 2.475 213 Q HA -0.220 4.120 4.340 0.001 0.000 0.280 213 Q C -0.044 175.936 176.000 -0.033 0.000 1.234 213 Q CA 0.462 56.256 55.803 -0.015 0.000 0.873 213 Q CB -1.803 26.932 28.738 -0.005 0.000 1.256 213 Q HN 0.418 nan 8.270 nan 0.000 0.475 214 I N 0.508 121.051 120.570 -0.046 0.000 2.471 214 I HA -0.023 4.147 4.170 0.001 0.000 0.286 214 I C 1.395 177.484 176.117 -0.048 0.000 1.079 214 I CA 0.473 61.737 61.300 -0.060 0.000 1.398 214 I CB 0.724 38.681 38.000 -0.071 0.000 1.403 214 I HN 0.229 nan 8.210 nan 0.000 0.530 215 E N 3.886 124.057 120.200 -0.050 0.000 2.372 215 E HA 0.105 4.456 4.350 0.001 0.000 0.201 215 E C 0.210 176.764 176.600 -0.076 0.000 0.938 215 E CA 0.170 56.544 56.400 -0.044 0.000 0.944 215 E CB 0.837 30.524 29.700 -0.022 0.000 0.937 215 E HN 0.627 nan 8.360 nan 0.000 0.495 216 E N 0.652 120.795 120.200 -0.096 0.000 2.356 216 E HA 0.387 4.738 4.350 0.001 0.000 0.275 216 E C -1.487 175.020 176.600 -0.156 0.000 0.904 216 E CA -0.509 55.796 56.400 -0.159 0.000 0.757 216 E CB 1.761 31.407 29.700 -0.089 0.000 1.232 216 E HN -0.072 nan 8.360 nan 0.000 0.442 217 I N 2.847 123.283 120.570 -0.224 0.000 2.362 217 I HA 0.195 4.366 4.170 0.001 0.000 0.289 217 I C -0.216 175.826 176.117 -0.126 0.000 0.994 217 I CA -0.786 60.431 61.300 -0.139 0.000 1.158 217 I CB 1.529 39.461 38.000 -0.112 0.000 1.315 217 I HN 0.624 nan 8.210 nan 0.000 0.451 218 D N 4.003 124.357 120.400 -0.076 0.000 2.488 218 D HA -0.035 4.605 4.640 0.001 0.000 0.238 218 D C 1.238 177.482 176.300 -0.092 0.000 1.138 218 D CA 0.435 54.402 54.000 -0.055 0.000 0.873 218 D CB 1.138 41.932 40.800 -0.010 0.000 1.183 218 D HN 0.565 nan 8.370 nan 0.000 0.458 219 T N 2.826 117.275 114.554 -0.176 0.000 2.685 219 T HA -0.237 4.114 4.350 0.001 0.000 0.268 219 T C 0.789 175.222 174.700 -0.444 0.000 1.034 219 T CA 1.444 63.311 62.100 -0.389 0.000 1.149 219 T CB -0.342 68.129 68.868 -0.662 0.000 0.860 219 T HN 0.482 nan 8.240 nan 0.000 0.449 220 Y N 0.187 120.516 120.300 0.049 0.000 2.571 220 Y HA 0.630 5.181 4.550 0.001 0.000 0.275 220 Y C 1.907 177.837 175.900 0.051 0.000 1.179 220 Y CA -0.881 57.256 58.100 0.062 0.000 1.242 220 Y CB -0.698 37.803 38.460 0.069 0.000 1.126 220 Y HN 0.148 nan 8.280 nan 0.000 0.524 221 A N -0.124 122.743 122.820 0.079 0.000 1.948 221 A HA -0.195 4.126 4.320 0.001 0.000 0.220 221 A C 1.116 178.551 177.584 -0.248 0.000 1.177 221 A CA 1.623 53.594 52.037 -0.111 0.000 0.636 221 A CB -0.844 18.020 19.000 -0.227 0.000 0.815 221 A HN 0.442 nan 8.150 nan 0.000 0.449 222 F N -1.032 118.955 119.950 0.061 0.000 2.750 222 F HA 0.455 4.983 4.527 0.001 0.000 0.297 222 F C 1.893 177.710 175.800 0.028 0.000 1.138 222 F CA 0.018 58.054 58.000 0.060 0.000 1.346 222 F CB 0.002 39.039 39.000 0.062 0.000 0.965 222 F HN 0.223 nan 8.300 nan 0.000 0.514 223 A N -0.768 122.158 122.820 0.177 0.000 1.902 223 A HA -0.172 4.149 4.320 0.001 0.000 0.217 223 A C 0.928 178.398 177.584 -0.191 0.000 1.181 223 A CA 1.403 53.459 52.037 0.031 0.000 0.623 223 A CB -0.783 18.264 19.000 0.078 0.000 0.818 223 A HN 0.478 nan 8.150 nan 0.000 0.443 224 Y N -0.963 119.347 120.300 0.017 0.000 2.833 224 Y HA 0.501 5.052 4.550 0.001 0.000 0.339 224 Y C 1.329 177.242 175.900 0.022 0.000 1.032 224 Y CA 0.127 58.252 58.100 0.042 0.000 1.450 224 Y CB 0.183 38.707 38.460 0.106 0.000 1.296 224 Y HN 0.279 nan 8.280 nan 0.000 0.535 225 A N -1.300 121.529 122.820 0.015 0.000 2.507 225 A HA 0.113 4.434 4.320 0.001 0.000 0.270 225 A C 1.219 178.852 177.584 0.082 0.000 1.318 225 A CA -0.146 51.971 52.037 0.133 0.000 0.924 225 A CB -0.573 18.627 19.000 0.333 0.000 1.061 225 A HN 0.552 nan 8.150 nan 0.000 0.516 226 H N 0.518 119.689 119.070 0.168 0.000 2.492 226 H HA -0.118 4.439 4.556 0.001 0.000 0.296 226 H C 2.056 177.448 175.328 0.108 0.000 1.095 226 H CA 1.970 58.091 56.048 0.121 0.000 1.281 226 H CB -0.226 29.593 29.762 0.095 0.000 1.374 226 H HN 0.676 nan 8.280 nan 0.000 0.545 227 T N -1.801 112.884 114.554 0.219 0.000 3.060 227 T HA 0.170 4.521 4.350 0.001 0.000 0.249 227 T C 1.014 175.790 174.700 0.127 0.000 1.079 227 T CA -0.217 61.978 62.100 0.159 0.000 1.013 227 T CB -0.143 68.815 68.868 0.150 0.000 0.975 227 T HN 0.027 nan 8.240 nan 0.000 0.518 228 I N 2.328 122.978 120.570 0.134 0.000 2.618 228 I HA 0.079 4.250 4.170 0.001 0.000 0.284 228 I C 1.354 177.504 176.117 0.056 0.000 1.146 228 I CA 0.165 61.531 61.300 0.110 0.000 1.425 228 I CB 0.959 39.048 38.000 0.149 0.000 1.383 228 I HN 0.263 nan 8.210 nan 0.000 0.562 229 Q N 4.758 124.579 119.800 0.035 0.000 2.471 229 Q HA 0.209 4.549 4.340 0.001 0.000 0.241 229 Q C -0.211 175.753 176.000 -0.059 0.000 0.886 229 Q CA 0.407 56.208 55.803 -0.004 0.000 0.953 229 Q CB 0.711 29.458 28.738 0.016 0.000 1.108 229 Q HN 0.530 nan 8.270 nan 0.000 0.575 230 K N 1.076 121.445 120.400 -0.053 0.000 2.507 230 K HA 0.435 4.756 4.320 0.001 0.000 0.252 230 K C -1.730 174.728 176.600 -0.237 0.000 0.943 230 K CA -0.577 55.602 56.287 -0.180 0.000 0.808 230 K CB 2.369 34.837 32.500 -0.054 0.000 1.142 230 K HN -0.128 nan 8.250 nan 0.000 0.426 231 L N 3.872 124.832 121.223 -0.438 0.000 2.343 231 L HA 0.440 4.781 4.340 0.001 0.000 0.278 231 L C -1.859 174.759 176.870 -0.421 0.000 0.996 231 L CA -0.486 54.195 54.840 -0.265 0.000 0.831 231 L CB 0.727 42.688 42.059 -0.163 0.000 1.232 231 L HN 0.477 nan 8.230 nan 0.000 0.413 232 Y N 5.984 126.324 120.300 0.067 0.000 2.334 232 Y HA 0.538 5.089 4.550 0.001 0.000 0.336 232 Y C 0.523 176.471 175.900 0.080 0.000 0.960 232 Y CA -0.540 57.599 58.100 0.065 0.000 1.164 232 Y CB 1.713 40.222 38.460 0.083 0.000 1.155 232 Y HN 0.522 nan 8.280 nan 0.000 0.478 233 M N 2.681 122.378 119.600 0.162 0.000 2.747 233 M HA 0.273 4.754 4.480 0.001 0.000 0.402 233 M C 0.667 176.998 176.300 0.052 0.000 1.238 233 M CA -0.170 55.198 55.300 0.113 0.000 0.877 233 M CB 0.761 33.421 32.600 0.100 0.000 1.424 233 M HN 0.818 nan 8.290 nan 0.000 0.511 234 G N -0.536 108.291 108.800 0.046 0.000 2.599 234 G HA2 0.450 4.410 3.960 0.001 0.000 0.264 234 G HA3 0.450 4.410 3.960 0.001 0.000 0.264 234 G C -0.100 174.758 174.900 -0.069 0.000 1.200 234 G CA -0.294 44.676 45.100 -0.217 0.000 0.896 234 G HN 0.522 nan 8.290 nan 0.000 0.536 235 F N -1.026 118.934 119.950 0.017 0.000 3.039 235 F HA -0.196 4.331 4.527 0.001 0.000 0.287 235 F C 0.734 176.529 175.800 -0.008 0.000 0.956 235 F CA 0.574 58.574 58.000 0.001 0.000 0.971 235 F CB -2.018 36.980 39.000 -0.002 0.000 0.943 235 F HN 0.420 nan 8.300 nan 0.000 0.766 236 N N 0.243 118.980 118.700 0.061 0.000 3.312 236 N HA 0.835 5.576 4.740 0.001 0.000 0.361 236 N C 0.292 175.807 175.510 0.008 0.000 1.476 236 N CA -0.043 53.026 53.050 0.032 0.000 0.669 236 N CB 1.086 39.577 38.487 0.006 0.000 1.629 236 N HN 0.023 nan 8.380 nan 0.000 0.612 237 A N 0.477 123.292 122.820 -0.009 0.000 2.806 237 A HA 0.413 4.734 4.320 0.001 0.000 0.266 237 A C -0.292 177.277 177.584 -0.025 0.000 0.926 237 A CA -0.338 51.691 52.037 -0.012 0.000 1.068 237 A CB -0.608 18.389 19.000 -0.005 0.000 1.189 237 A HN 0.445 nan 8.150 nan 0.000 0.481 238 I N 0.745 121.291 120.570 -0.040 0.000 2.452 238 I HA 0.118 4.289 4.170 0.001 0.000 0.287 238 I C 1.446 177.533 176.117 -0.050 0.000 1.079 238 I CA -0.110 61.148 61.300 -0.071 0.000 1.387 238 I CB 0.967 38.914 38.000 -0.089 0.000 1.404 238 I HN 0.419 nan 8.210 nan 0.000 0.522 239 R N 5.371 125.852 120.500 -0.032 0.000 2.173 239 R HA 0.089 4.430 4.340 0.001 0.000 0.208 239 R C -0.527 175.857 176.300 0.140 0.000 1.035 239 R CA 0.604 56.742 56.100 0.065 0.000 1.004 239 R CB 0.191 30.573 30.300 0.136 0.000 0.917 239 R HN 0.724 nan 8.270 nan 0.000 0.462 240 Y N -2.237 118.023 120.300 -0.066 0.000 2.624 240 Y HA 0.500 5.050 4.550 0.001 0.000 0.334 240 Y C -1.539 174.291 175.900 -0.117 0.000 1.155 240 Y CA -1.526 56.520 58.100 -0.091 0.000 1.046 240 Y CB 1.036 39.439 38.460 -0.096 0.000 1.316 240 Y HN -0.296 nan 8.280 nan 0.000 0.457 241 L N 3.780 124.943 121.223 -0.099 0.000 2.282 241 L HA 0.536 4.877 4.340 0.001 0.000 0.288 241 L C -2.438 174.337 176.870 -0.158 0.000 1.033 241 L CA -2.037 52.652 54.840 -0.252 0.000 0.807 241 L CB 1.400 43.290 42.059 -0.281 0.000 1.209 241 L HN 0.437 nan 8.230 nan 0.000 0.423 242 P HA 0.022 nan 4.420 nan 0.000 0.264 242 P C -2.004 175.140 177.300 -0.260 0.000 1.183 242 P CA -0.810 62.204 63.100 -0.143 0.000 0.763 242 P CB 0.180 31.766 31.700 -0.190 0.000 0.807 243 P HA -0.188 nan 4.420 nan 0.000 0.217 243 P C 0.609 177.561 177.300 -0.579 0.000 1.151 243 P CA 1.771 64.588 63.100 -0.472 0.000 0.849 243 P CB -0.118 31.231 31.700 -0.585 0.000 0.787 244 H N -2.149 116.824 119.070 -0.163 0.000 2.469 244 H HA 0.217 4.774 4.556 0.001 0.000 0.286 244 H C 1.595 176.826 175.328 -0.162 0.000 1.106 244 H CA -0.303 55.670 56.048 -0.125 0.000 1.055 244 H CB -0.222 29.510 29.762 -0.051 0.000 1.618 244 H HN -0.060 nan 8.280 nan 0.000 0.559 245 V N 0.308 120.059 119.914 -0.272 0.000 2.469 245 V HA -0.229 3.891 4.120 0.001 0.000 0.251 245 V C 0.761 176.622 176.094 -0.389 0.000 1.064 245 V CA 1.695 63.744 62.300 -0.418 0.000 1.066 245 V CB -0.394 30.955 31.823 -0.790 0.000 0.667 245 V HN 0.154 nan 8.190 nan 0.000 0.461 246 F N -0.228 119.670 119.950 -0.086 0.000 2.850 246 F HA 0.366 4.893 4.527 0.001 0.000 0.306 246 F C 1.609 177.416 175.800 0.012 0.000 1.162 246 F CA -0.348 57.609 58.000 -0.071 0.000 1.327 246 F CB -0.387 38.585 39.000 -0.046 0.000 0.953 246 F HN 0.192 nan 8.300 nan 0.000 0.507 247 Q N 0.356 120.255 119.800 0.164 0.000 2.245 247 Q HA -0.032 4.309 4.340 0.001 0.000 0.201 247 Q C 0.457 176.535 176.000 0.129 0.000 0.955 247 Q CA 1.064 56.955 55.803 0.147 0.000 0.870 247 Q CB 0.228 29.042 28.738 0.126 0.000 0.945 247 Q HN 0.168 nan 8.270 nan 0.000 0.461 248 N N 0.287 119.045 118.700 0.097 0.000 2.401 248 N HA 0.114 4.855 4.740 0.001 0.000 0.264 248 N C -0.898 174.612 175.510 0.001 0.000 1.238 248 N CA 0.130 53.192 53.050 0.019 0.000 0.889 248 N CB 1.804 40.154 38.487 -0.229 0.000 1.196 248 N HN 0.059 nan 8.380 nan 0.000 0.511 249 V N -1.457 118.518 119.914 0.101 0.000 2.446 249 V HA 0.412 4.533 4.120 0.001 0.000 0.257 249 V C -1.830 174.314 176.094 0.084 0.000 1.036 249 V CA -1.366 60.988 62.300 0.090 0.000 1.196 249 V CB 1.287 33.147 31.823 0.062 0.000 1.446 249 V HN -0.127 nan 8.190 nan 0.000 0.558 250 P HA -0.044 nan 4.420 nan 0.000 0.222 250 P C 1.171 178.505 177.300 0.057 0.000 1.147 250 P CA 0.998 64.153 63.100 0.092 0.000 0.790 250 P CB 0.450 32.216 31.700 0.110 0.000 0.780 251 L N -1.326 119.929 121.223 0.054 0.000 2.628 251 L HA 0.155 4.496 4.340 0.001 0.000 0.229 251 L C 0.981 177.847 176.870 -0.006 0.000 1.137 251 L CA -0.728 54.129 54.840 0.029 0.000 0.909 251 L CB -0.343 41.744 42.059 0.046 0.000 1.137 251 L HN -0.039 nan 8.230 nan 0.000 0.470 252 L N 1.196 122.400 121.223 -0.032 0.000 2.534 252 L HA -0.029 4.312 4.340 0.001 0.000 0.271 252 L C 1.287 178.090 176.870 -0.111 0.000 1.178 252 L CA 1.110 55.891 54.840 -0.099 0.000 0.907 252 L CB 0.821 42.776 42.059 -0.173 0.000 1.164 252 L HN 0.223 nan 8.230 nan 0.000 0.482 253 T N 1.054 115.536 114.554 -0.120 0.000 2.964 253 T HA 0.282 4.633 4.350 0.001 0.000 0.249 253 T C 0.279 174.887 174.700 -0.153 0.000 1.000 253 T CA 0.100 62.131 62.100 -0.114 0.000 0.992 253 T CB 0.152 68.976 68.868 -0.073 0.000 1.087 253 T HN 0.218 nan 8.240 nan 0.000 0.489 254 V N 2.214 122.010 119.914 -0.195 0.000 2.531 254 V HA 0.761 4.882 4.120 0.001 0.000 0.301 254 V C -1.469 174.405 176.094 -0.366 0.000 1.034 254 V CA -0.964 61.189 62.300 -0.245 0.000 0.865 254 V CB 1.797 33.492 31.823 -0.213 0.000 0.995 254 V HN 0.461 nan 8.190 nan 0.000 0.424 255 L N 6.228 127.249 121.223 -0.336 0.000 2.409 255 L HA 0.791 5.132 4.340 0.001 0.000 0.272 255 L C -1.039 175.696 176.870 -0.225 0.000 0.980 255 L CA -0.173 54.458 54.840 -0.348 0.000 0.826 255 L CB 2.088 43.911 42.059 -0.393 0.000 1.268 255 L HN 0.424 nan 8.230 nan 0.000 0.407 256 V N 7.058 126.862 119.914 -0.183 0.000 2.407 256 V HA 0.419 4.539 4.120 0.001 0.000 0.291 256 V C 0.293 176.369 176.094 -0.030 0.000 1.018 256 V CA -0.193 62.079 62.300 -0.046 0.000 0.842 256 V CB 1.603 33.499 31.823 0.122 0.000 0.996 256 V HN 0.754 nan 8.190 nan 0.000 0.426 257 L N 3.265 124.462 121.223 -0.042 0.000 3.229 257 L HA 0.363 4.704 4.340 0.001 0.000 0.286 257 L C 0.947 177.746 176.870 -0.118 0.000 1.239 257 L CA 0.003 54.817 54.840 -0.043 0.000 1.035 257 L CB 0.650 42.725 42.059 0.028 0.000 1.408 257 L HN 0.703 nan 8.230 nan 0.000 0.593 258 E N 2.414 122.493 120.200 -0.201 0.000 2.481 258 E HA -0.081 4.270 4.350 0.001 0.000 0.263 258 E C 0.276 176.618 176.600 -0.430 0.000 0.992 258 E CA -0.062 56.155 56.400 -0.305 0.000 0.938 258 E CB 0.377 29.843 29.700 -0.390 0.000 0.933 258 E HN 0.168 nan 8.360 nan 0.000 0.453 259 R N 2.750 123.083 120.500 -0.278 0.000 2.994 259 R HA -0.201 4.140 4.340 0.001 0.000 0.267 259 R C -1.242 174.978 176.300 -0.132 0.000 0.914 259 R CA 0.561 56.543 56.100 -0.198 0.000 0.668 259 R CB -1.205 28.969 30.300 -0.209 0.000 1.524 259 R HN 0.711 nan 8.270 nan 0.000 0.478 260 N N -0.218 118.432 118.700 -0.084 0.000 3.550 260 N HA 0.265 5.006 4.740 0.001 0.000 0.345 260 N C -0.816 174.676 175.510 -0.030 0.000 1.647 260 N CA -0.624 52.395 53.050 -0.051 0.000 0.737 260 N CB 0.800 39.256 38.487 -0.051 0.000 2.178 260 N HN 0.240 nan 8.380 nan 0.000 0.638 261 D N 1.082 121.470 120.400 -0.020 0.000 2.593 261 D HA 0.274 4.915 4.640 0.001 0.000 0.241 261 D C -0.270 176.031 176.300 0.002 0.000 1.257 261 D CA 0.037 54.033 54.000 -0.007 0.000 0.828 261 D CB 0.800 41.601 40.800 0.001 0.000 1.049 261 D HN 0.246 nan 8.370 nan 0.000 0.490 262 L N 0.840 122.062 121.223 -0.003 0.000 2.410 262 L HA 0.113 4.453 4.340 0.001 0.000 0.273 262 L C 1.418 178.291 176.870 0.006 0.000 1.152 262 L CA 0.089 54.932 54.840 0.005 0.000 0.855 262 L CB 1.160 43.220 42.059 0.002 0.000 1.129 262 L HN -0.149 nan 8.230 nan 0.000 0.463 263 S N 0.048 115.752 115.700 0.007 0.000 2.506 263 S HA 0.116 4.587 4.470 0.001 0.000 0.219 263 S C 0.316 174.912 174.600 -0.007 0.000 1.031 263 S CA 0.112 58.312 58.200 0.000 0.000 0.911 263 S CB 0.484 63.682 63.200 -0.004 0.000 0.812 263 S HN 0.825 nan 8.310 nan 0.000 0.497 264 S N 0.283 115.974 115.700 -0.015 0.000 2.615 264 S HA 0.687 5.158 4.470 0.001 0.000 0.269 264 S C -1.594 172.972 174.600 -0.056 0.000 1.161 264 S CA -1.004 57.176 58.200 -0.033 0.000 0.817 264 S CB 0.888 64.062 63.200 -0.044 0.000 1.131 264 S HN 0.138 nan 8.310 nan 0.000 0.467 265 L N 1.381 122.551 121.223 -0.088 0.000 2.322 265 L HA 0.582 4.922 4.340 0.001 0.000 0.281 265 L C -2.465 174.290 176.870 -0.191 0.000 1.014 265 L CA -2.139 52.608 54.840 -0.156 0.000 0.815 265 L CB 1.450 43.393 42.059 -0.194 0.000 1.247 265 L HN 0.520 nan 8.230 nan 0.000 0.421 266 P HA 0.092 nan 4.420 nan 0.000 0.268 266 P C -0.579 176.544 177.300 -0.296 0.000 1.205 266 P CA -0.558 62.394 63.100 -0.247 0.000 0.771 266 P CB 0.447 31.977 31.700 -0.284 0.000 0.858 267 R N 2.424 122.774 120.500 -0.251 0.000 2.502 267 R HA 0.301 4.642 4.340 0.001 0.000 0.292 267 R C 1.223 177.276 176.300 -0.412 0.000 0.998 267 R CA 1.515 57.451 56.100 -0.273 0.000 1.056 267 R CB -1.121 29.076 30.300 -0.171 0.000 0.939 267 R HN 0.795 nan 8.270 nan 0.000 0.411 268 G N 4.124 112.496 108.800 -0.713 0.000 2.141 268 G HA2 -0.327 3.634 3.960 0.001 0.000 0.242 268 G HA3 -0.327 3.634 3.960 0.001 0.000 0.242 268 G C 0.619 175.160 174.900 -0.600 0.000 0.982 268 G CA 0.197 44.615 45.100 -1.137 0.000 0.662 268 G HN 0.651 nan 8.290 nan 0.000 0.527 269 I N -0.421 119.819 120.570 -0.549 0.000 2.248 269 I HA 0.034 4.205 4.170 0.001 0.000 0.248 269 I C 1.619 177.534 176.117 -0.338 0.000 1.107 269 I CA 1.696 62.680 61.300 -0.526 0.000 1.373 269 I CB -0.198 37.313 38.000 -0.815 0.000 1.055 269 I HN 0.185 nan 8.210 nan 0.000 0.418 270 F N -1.014 118.941 119.950 0.009 0.000 2.708 270 F HA 0.264 4.792 4.527 0.001 0.000 0.300 270 F C 1.882 177.798 175.800 0.192 0.000 1.118 270 F CA -0.309 57.749 58.000 0.096 0.000 1.307 270 F CB -1.207 37.835 39.000 0.069 0.000 0.986 270 F HN 0.148 nan 8.300 nan 0.000 0.522 271 H N -0.474 118.682 119.070 0.144 0.000 2.524 271 H HA 0.042 4.599 4.556 0.001 0.000 0.282 271 H C 0.805 176.199 175.328 0.110 0.000 1.016 271 H CA 0.682 56.794 56.048 0.107 0.000 1.270 271 H CB 0.342 30.141 29.762 0.062 0.000 1.394 271 H HN 0.165 nan 8.280 nan 0.000 0.568 272 N N 0.681 119.531 118.700 0.250 0.000 2.275 272 N HA -0.004 4.737 4.740 0.001 0.000 0.236 272 N C -0.064 175.537 175.510 0.152 0.000 1.154 272 N CA 0.287 53.443 53.050 0.176 0.000 0.866 272 N CB 1.068 39.652 38.487 0.163 0.000 1.093 272 N HN 0.231 nan 8.380 nan 0.000 0.515 273 T N -1.680 112.972 114.554 0.162 0.000 3.427 273 T HA 0.270 4.621 4.350 0.001 0.000 0.306 273 T C -1.946 172.790 174.700 0.061 0.000 1.733 273 T CA -1.445 60.710 62.100 0.093 0.000 1.599 273 T CB 1.560 70.467 68.868 0.064 0.000 0.964 273 T HN -0.110 nan 8.240 nan 0.000 0.701 274 P HA 0.059 nan 4.420 nan 0.000 0.226 274 P C 0.828 178.134 177.300 0.010 0.000 1.153 274 P CA 0.604 63.728 63.100 0.041 0.000 0.777 274 P CB 0.266 31.989 31.700 0.039 0.000 0.794 275 K N -0.736 119.661 120.400 -0.005 0.000 2.444 275 K HA 0.136 4.457 4.320 0.001 0.000 0.193 275 K C 0.627 177.193 176.600 -0.057 0.000 1.024 275 K CA -0.412 55.860 56.287 -0.026 0.000 1.077 275 K CB -0.885 31.603 32.500 -0.020 0.000 0.833 275 K HN 0.072 nan 8.250 nan 0.000 0.517 276 L N 1.478 122.655 121.223 -0.077 0.000 2.584 276 L HA -0.031 4.310 4.340 0.001 0.000 0.272 276 L C 0.995 177.791 176.870 -0.124 0.000 1.195 276 L CA 1.021 55.779 54.840 -0.135 0.000 0.920 276 L CB 0.500 42.438 42.059 -0.201 0.000 1.173 276 L HN 0.391 nan 8.230 nan 0.000 0.489 277 T N -1.038 113.441 114.554 -0.126 0.000 2.964 277 T HA 0.219 4.570 4.350 0.001 0.000 0.249 277 T C 0.640 175.273 174.700 -0.113 0.000 1.000 277 T CA 0.260 62.296 62.100 -0.108 0.000 0.992 277 T CB 0.129 68.944 68.868 -0.087 0.000 1.087 277 T HN 0.512 nan 8.240 nan 0.000 0.489 278 T N 2.453 116.931 114.554 -0.126 0.000 2.841 278 T HA 0.716 5.067 4.350 0.001 0.000 0.285 278 T C -1.830 172.778 174.700 -0.154 0.000 0.991 278 T CA -0.548 61.486 62.100 -0.110 0.000 0.966 278 T CB 1.895 70.726 68.868 -0.062 0.000 0.962 278 T HN 0.299 nan 8.240 nan 0.000 0.438 279 L N 2.933 124.068 121.223 -0.148 0.000 2.438 279 L HA 0.824 5.165 4.340 0.001 0.000 0.270 279 L C -0.761 176.062 176.870 -0.078 0.000 0.972 279 L CA -0.223 54.523 54.840 -0.157 0.000 0.831 279 L CB 2.227 44.153 42.059 -0.222 0.000 1.273 279 L HN 0.581 nan 8.230 nan 0.000 0.405 280 S N 5.488 121.158 115.700 -0.051 0.000 2.519 280 S HA 0.705 5.176 4.470 0.001 0.000 0.309 280 S C -0.168 174.427 174.600 -0.007 0.000 1.100 280 S CA -0.531 57.657 58.200 -0.020 0.000 1.059 280 S CB 0.836 64.027 63.200 -0.015 0.000 1.008 280 S HN 0.777 nan 8.310 nan 0.000 0.478 281 M N 3.437 123.046 119.600 0.016 0.000 2.747 281 M HA 0.160 4.641 4.480 0.001 0.000 0.402 281 M C 0.373 176.673 176.300 -0.000 0.000 1.238 281 M CA -0.347 54.967 55.300 0.023 0.000 0.877 281 M CB 0.732 33.385 32.600 0.088 0.000 1.424 281 M HN 0.708 nan 8.290 nan 0.000 0.511 282 S N -0.001 115.685 115.700 -0.022 0.000 2.580 282 S HA 0.208 4.678 4.470 0.001 0.000 0.266 282 S C 0.505 175.071 174.600 -0.056 0.000 1.354 282 S CA -0.093 58.091 58.200 -0.027 0.000 1.008 282 S CB 0.225 63.410 63.200 -0.026 0.000 0.898 282 S HN 0.625 nan 8.310 nan 0.000 0.555 283 N N 1.136 119.807 118.700 -0.049 0.000 2.714 283 N HA -0.152 4.589 4.740 0.001 0.000 0.253 283 N C -0.665 174.815 175.510 -0.051 0.000 1.024 283 N CA 0.890 53.904 53.050 -0.060 0.000 0.726 283 N CB -1.236 37.205 38.487 -0.077 0.000 0.908 283 N HN 0.648 nan 8.380 nan 0.000 0.542 284 N N -0.572 118.111 118.700 -0.028 0.000 3.294 284 N HA 0.333 5.073 4.740 0.001 0.000 0.355 284 N C 0.019 175.525 175.510 -0.007 0.000 1.497 284 N CA -0.571 52.468 53.050 -0.018 0.000 0.707 284 N CB 0.590 39.072 38.487 -0.009 0.000 1.732 284 N HN 0.144 nan 8.380 nan 0.000 0.640 285 N N 0.270 118.969 118.700 -0.001 0.000 2.338 285 N HA 0.289 5.030 4.740 0.001 0.000 0.251 285 N C -1.041 174.474 175.510 0.009 0.000 1.199 285 N CA -0.108 52.943 53.050 0.003 0.000 0.879 285 N CB -0.082 38.405 38.487 -0.000 0.000 1.159 285 N HN 0.363 nan 8.380 nan 0.000 0.514 286 L N 0.734 121.966 121.223 0.016 0.000 2.416 286 L HA 0.165 4.506 4.340 0.001 0.000 0.272 286 L C 1.204 178.090 176.870 0.027 0.000 1.161 286 L CA 0.234 55.087 54.840 0.022 0.000 0.845 286 L CB 0.882 42.962 42.059 0.035 0.000 1.119 286 L HN 0.263 nan 8.230 nan 0.000 0.464 287 E N 2.056 122.271 120.200 0.025 0.000 2.372 287 E HA 0.165 4.516 4.350 0.001 0.000 0.201 287 E C 0.277 176.907 176.600 0.050 0.000 0.938 287 E CA 0.078 56.496 56.400 0.031 0.000 0.944 287 E CB 0.890 30.601 29.700 0.019 0.000 0.937 287 E HN 0.426 nan 8.360 nan 0.000 0.495 288 R N 0.899 121.429 120.500 0.051 0.000 2.584 288 R HA 0.320 4.661 4.340 0.001 0.000 0.276 288 R C -1.673 174.674 176.300 0.078 0.000 1.046 288 R CA -0.542 55.609 56.100 0.085 0.000 0.906 288 R CB 1.422 31.762 30.300 0.066 0.000 1.215 288 R HN -0.077 nan 8.270 nan 0.000 0.449 289 I N 4.138 124.779 120.570 0.118 0.000 2.328 289 I HA 0.245 4.416 4.170 0.001 0.000 0.287 289 I C 0.231 176.429 176.117 0.136 0.000 1.012 289 I CA -0.614 60.742 61.300 0.093 0.000 1.195 289 I CB 1.250 39.328 38.000 0.129 0.000 1.350 289 I HN 0.539 nan 8.210 nan 0.000 0.464 290 E N 4.361 124.597 120.200 0.060 0.000 2.404 290 E HA 0.013 4.364 4.350 0.001 0.000 0.261 290 E C 0.326 176.981 176.600 0.092 0.000 1.074 290 E CA -0.132 56.312 56.400 0.074 0.000 0.917 290 E CB 1.171 30.875 29.700 0.006 0.000 0.965 290 E HN 0.359 nan 8.360 nan 0.000 0.433 291 D N 0.776 121.251 120.400 0.125 0.000 2.310 291 D HA -0.135 4.506 4.640 0.001 0.000 0.212 291 D C 1.060 177.423 176.300 0.105 0.000 0.965 291 D CA 0.833 54.917 54.000 0.141 0.000 0.879 291 D CB 0.050 40.936 40.800 0.142 0.000 0.921 291 D HN 0.462 nan 8.370 nan 0.000 0.510 292 D N -0.726 119.724 120.400 0.083 0.000 2.340 292 D HA -0.035 4.606 4.640 0.001 0.000 0.220 292 D C 1.277 177.657 176.300 0.133 0.000 1.039 292 D CA 0.339 54.403 54.000 0.108 0.000 0.866 292 D CB -0.315 40.569 40.800 0.140 0.000 0.913 292 D HN -0.059 nan 8.370 nan 0.000 0.523 293 T N 0.266 114.814 114.554 -0.009 0.000 2.699 293 T HA -0.136 4.214 4.350 0.001 0.000 0.268 293 T C 0.695 175.246 174.700 -0.248 0.000 1.036 293 T CA 1.083 63.040 62.100 -0.239 0.000 1.147 293 T CB -0.288 68.240 68.868 -0.567 0.000 0.862 293 T HN 0.192 nan 8.240 nan 0.000 0.446 294 F N 1.491 121.560 119.950 0.198 0.000 2.684 294 F HA 0.273 4.800 4.527 0.001 0.000 0.298 294 F C 1.946 177.800 175.800 0.091 0.000 1.120 294 F CA -1.132 56.958 58.000 0.150 0.000 1.332 294 F CB -0.543 38.508 39.000 0.086 0.000 0.986 294 F HN 0.218 nan 8.300 nan 0.000 0.524 295 Q N 0.570 120.471 119.800 0.170 0.000 2.135 295 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 295 Q C 1.952 177.978 176.000 0.043 0.000 0.981 295 Q CA 1.976 57.816 55.803 0.061 0.000 0.856 295 Q CB -0.412 28.290 28.738 -0.060 0.000 0.902 295 Q HN 0.332 nan 8.270 nan 0.000 0.425 296 A N 1.300 124.158 122.820 0.062 0.000 2.147 296 A HA 0.031 4.352 4.320 0.001 0.000 0.211 296 A C 1.569 179.207 177.584 0.090 0.000 1.160 296 A CA 0.717 52.789 52.037 0.058 0.000 0.781 296 A CB -0.136 18.904 19.000 0.066 0.000 0.842 296 A HN 0.500 nan 8.150 nan 0.000 0.475 297 T N -0.378 114.262 114.554 0.143 0.000 4.098 297 T HA 0.225 4.576 4.350 0.001 0.000 0.291 297 T C 0.799 175.531 174.700 0.054 0.000 1.440 297 T CA 0.403 62.564 62.100 0.102 0.000 1.164 297 T CB -0.759 68.197 68.868 0.146 0.000 1.313 297 T HN 0.338 nan 8.240 nan 0.000 0.951 298 T N -1.683 112.892 114.554 0.036 0.000 3.160 298 T HA 0.100 4.451 4.350 0.001 0.000 0.257 298 T C 1.256 175.955 174.700 -0.003 0.000 1.147 298 T CA -0.181 61.931 62.100 0.019 0.000 1.064 298 T CB -0.195 68.684 68.868 0.019 0.000 0.949 298 T HN 0.410 nan 8.240 nan 0.000 0.526 299 S N 0.465 116.155 115.700 -0.017 0.000 2.730 299 S HA 0.367 4.837 4.470 0.001 0.000 0.244 299 S C 0.025 174.591 174.600 -0.056 0.000 1.022 299 S CA -0.686 57.493 58.200 -0.034 0.000 1.014 299 S CB 0.058 63.237 63.200 -0.035 0.000 0.963 299 S HN 0.441 nan 8.310 nan 0.000 0.540 300 L N 2.849 124.030 121.223 -0.071 0.000 2.477 300 L HA 0.178 4.519 4.340 0.001 0.000 0.272 300 L C 0.885 177.697 176.870 -0.096 0.000 1.157 300 L CA 1.093 55.862 54.840 -0.119 0.000 0.889 300 L CB 0.373 42.311 42.059 -0.202 0.000 1.158 300 L HN 0.163 nan 8.230 nan 0.000 0.473 301 Q N 2.798 122.553 119.800 -0.074 0.000 2.471 301 Q HA 0.271 4.612 4.340 0.001 0.000 0.241 301 Q C -0.389 175.636 176.000 0.040 0.000 0.886 301 Q CA 0.216 56.018 55.803 -0.003 0.000 0.953 301 Q CB 0.659 29.380 28.738 -0.029 0.000 1.108 301 Q HN 0.677 nan 8.270 nan 0.000 0.575 302 N N 1.155 119.846 118.700 -0.015 0.000 2.442 302 N HA 0.331 5.072 4.740 0.001 0.000 0.274 302 N C -1.684 173.791 175.510 -0.059 0.000 1.002 302 N CA -0.278 52.779 53.050 0.011 0.000 0.910 302 N CB 2.477 40.985 38.487 0.034 0.000 1.244 302 N HN -0.009 nan 8.380 nan 0.000 0.492 303 L N 2.374 123.557 121.223 -0.066 0.000 2.372 303 L HA 0.366 4.707 4.340 0.001 0.000 0.274 303 L C -0.784 176.057 176.870 -0.048 0.000 0.988 303 L CA -0.502 54.271 54.840 -0.112 0.000 0.833 303 L CB 1.581 43.508 42.059 -0.220 0.000 1.236 303 L HN 0.432 nan 8.230 nan 0.000 0.410 304 Q N 4.921 124.706 119.800 -0.025 0.000 2.368 304 Q HA 0.563 4.904 4.340 0.001 0.000 0.263 304 Q C -1.298 174.709 176.000 0.012 0.000 1.009 304 Q CA 0.076 55.878 55.803 -0.001 0.000 0.818 304 Q CB 1.231 29.974 28.738 0.008 0.000 1.239 304 Q HN 0.814 nan 8.270 nan 0.000 0.464 305 L N 2.293 123.528 121.223 0.020 0.000 3.333 305 L HA 0.349 4.690 4.340 0.001 0.000 0.299 305 L C 0.272 177.164 176.870 0.038 0.000 1.256 305 L CA -0.404 54.458 54.840 0.037 0.000 1.037 305 L CB 0.899 42.989 42.059 0.052 0.000 1.423 305 L HN 0.569 nan 8.230 nan 0.000 0.605 306 S N -0.176 115.546 115.700 0.037 0.000 2.568 306 S HA 0.113 4.584 4.470 0.001 0.000 0.282 306 S C 0.902 175.531 174.600 0.048 0.000 1.338 306 S CA 0.274 58.513 58.200 0.066 0.000 1.045 306 S CB 0.401 63.647 63.200 0.078 0.000 0.873 306 S HN 0.383 nan 8.310 nan 0.000 0.516 307 S N 2.764 118.518 115.700 0.089 0.000 3.667 307 S HA -0.117 4.354 4.470 0.001 0.000 0.405 307 S C -0.005 174.604 174.600 0.016 0.000 0.913 307 S CA 0.563 58.780 58.200 0.028 0.000 1.288 307 S CB -1.728 61.419 63.200 -0.089 0.000 0.905 307 S HN 0.788 nan 8.310 nan 0.000 0.550 308 N N 0.675 119.398 118.700 0.040 0.000 3.357 308 N HA 0.458 5.198 4.740 0.001 0.000 0.359 308 N C 0.376 175.906 175.510 0.034 0.000 1.477 308 N CA -0.783 52.284 53.050 0.028 0.000 0.645 308 N CB 0.666 39.173 38.487 0.033 0.000 1.703 308 N HN 0.258 nan 8.380 nan 0.000 0.597 309 R N 0.547 121.066 120.500 0.031 0.000 2.734 309 R HA 0.408 4.749 4.340 0.001 0.000 0.395 309 R C -0.658 175.663 176.300 0.034 0.000 1.096 309 R CA -0.190 55.929 56.100 0.031 0.000 1.071 309 R CB 0.136 30.449 30.300 0.021 0.000 1.348 309 R HN 0.309 nan 8.270 nan 0.000 0.600 310 L N 1.213 122.459 121.223 0.039 0.000 2.410 310 L HA 0.119 4.459 4.340 0.001 0.000 0.273 310 L C 1.542 178.438 176.870 0.044 0.000 1.144 310 L CA 0.246 55.112 54.840 0.044 0.000 0.863 310 L CB 1.196 43.280 42.059 0.041 0.000 1.140 310 L HN 0.277 nan 8.230 nan 0.000 0.463 311 T N -2.100 112.491 114.554 0.062 0.000 3.001 311 T HA 0.075 4.426 4.350 0.001 0.000 0.251 311 T C 0.206 174.981 174.700 0.126 0.000 1.040 311 T CA -0.003 62.139 62.100 0.070 0.000 0.985 311 T CB -0.058 68.846 68.868 0.060 0.000 1.011 311 T HN 0.589 nan 8.240 nan 0.000 0.509 312 H N -0.113 118.966 119.070 0.015 0.000 2.966 312 H HA 0.652 5.209 4.556 0.001 0.000 0.347 312 H C -1.949 173.401 175.328 0.036 0.000 1.048 312 H CA -0.722 55.338 56.048 0.019 0.000 1.295 312 H CB 2.116 31.887 29.762 0.016 0.000 1.744 312 H HN 0.136 nan 8.280 nan 0.000 0.513 313 V N 5.160 124.797 119.914 -0.462 0.000 2.697 313 V HA 0.243 4.364 4.120 0.001 0.000 0.296 313 V C -1.553 174.328 176.094 -0.357 0.000 1.140 313 V CA -0.668 61.437 62.300 -0.324 0.000 0.921 313 V CB 1.823 33.613 31.823 -0.056 0.000 1.036 313 V HN 0.932 nan 8.190 nan 0.000 0.438 314 D N 5.713 125.931 120.400 -0.304 0.000 2.456 314 D HA 0.326 4.967 4.640 0.001 0.000 0.219 314 D C 1.091 177.376 176.300 -0.026 0.000 1.126 314 D CA -0.126 53.787 54.000 -0.145 0.000 0.890 314 D CB 1.275 42.051 40.800 -0.041 0.000 1.025 314 D HN 0.623 nan 8.370 nan 0.000 0.511 315 L N 2.325 123.522 121.223 -0.043 0.000 2.376 315 L HA -0.110 4.231 4.340 0.001 0.000 0.219 315 L C 2.371 179.235 176.870 -0.011 0.000 1.133 315 L CA 0.615 55.437 54.840 -0.031 0.000 0.816 315 L CB -0.325 41.702 42.059 -0.055 0.000 0.933 315 L HN 0.338 nan 8.230 nan 0.000 0.449 316 S N 0.156 115.856 115.700 -0.000 0.000 2.442 316 S HA -0.103 4.368 4.470 0.001 0.000 0.236 316 S C 1.664 176.284 174.600 0.032 0.000 1.007 316 S CA 0.702 58.913 58.200 0.017 0.000 0.965 316 S CB -0.425 62.787 63.200 0.021 0.000 0.773 316 S HN 0.481 nan 8.310 nan 0.000 0.504 317 L N 0.669 121.921 121.223 0.047 0.000 2.627 317 L HA 0.399 4.740 4.340 0.001 0.000 0.233 317 L C -0.001 176.913 176.870 0.074 0.000 1.144 317 L CA 0.271 55.154 54.840 0.072 0.000 0.892 317 L CB -0.309 41.814 42.059 0.107 0.000 1.039 317 L HN 0.344 nan 8.230 nan 0.000 0.442 318 I N 0.146 120.737 120.570 0.033 0.000 2.833 318 I HA 0.176 4.347 4.170 0.001 0.000 0.286 318 I C -1.548 174.563 176.117 -0.009 0.000 1.287 318 I CA -1.166 60.132 61.300 -0.004 0.000 1.046 318 I CB 0.984 38.923 38.000 -0.101 0.000 1.612 318 I HN -0.141 nan 8.210 nan 0.000 0.585 319 P HA -0.147 nan 4.420 nan 0.000 0.225 319 P C 1.339 178.651 177.300 0.020 0.000 1.148 319 P CA 1.162 64.274 63.100 0.020 0.000 0.779 319 P CB 0.156 31.871 31.700 0.025 0.000 0.780 320 S N -1.147 114.556 115.700 0.006 0.000 2.561 320 S HA 0.018 4.489 4.470 0.001 0.000 0.225 320 S C 1.037 175.651 174.600 0.024 0.000 0.977 320 S CA -0.183 58.021 58.200 0.008 0.000 0.926 320 S CB -1.189 62.004 63.200 -0.012 0.000 0.769 320 S HN 0.060 nan 8.310 nan 0.000 0.533 321 L N 1.549 122.779 121.223 0.011 0.000 2.525 321 L HA 0.096 4.437 4.340 0.001 0.000 0.278 321 L C 1.116 178.065 176.870 0.132 0.000 1.218 321 L CA 0.038 54.895 54.840 0.028 0.000 0.878 321 L CB 0.278 42.323 42.059 -0.024 0.000 1.127 321 L HN 0.290 nan 8.230 nan 0.000 0.492 322 F N 2.456 122.398 119.950 -0.014 0.000 2.537 322 F HA 0.206 4.734 4.527 0.001 0.000 0.277 322 F C 0.751 176.673 175.800 0.205 0.000 1.013 322 F CA 0.163 58.181 58.000 0.030 0.000 1.332 322 F CB 0.445 39.400 39.000 -0.076 0.000 1.108 322 F HN 0.366 nan 8.300 nan 0.000 0.679 323 H N 0.274 119.258 119.070 -0.144 0.000 2.589 323 H HA 0.729 5.286 4.556 0.001 0.000 0.351 323 H C -1.131 174.129 175.328 -0.113 0.000 1.074 323 H CA -0.915 55.001 56.048 -0.219 0.000 1.203 323 H CB 1.680 31.342 29.762 -0.167 0.000 1.558 323 H HN 0.175 nan 8.280 nan 0.000 0.522 324 A N 3.520 126.323 122.820 -0.029 0.000 2.422 324 A HA 0.365 4.686 4.320 0.001 0.000 0.302 324 A C -0.996 176.552 177.584 -0.060 0.000 1.041 324 A CA -0.796 51.212 52.037 -0.048 0.000 0.708 324 A CB 1.496 20.455 19.000 -0.068 0.000 1.257 324 A HN 0.687 nan 8.150 nan 0.000 0.414 325 N N 1.739 120.416 118.700 -0.038 0.000 2.504 325 N HA 0.390 5.131 4.740 0.001 0.000 0.280 325 N C -0.482 175.022 175.510 -0.009 0.000 1.052 325 N CA -0.106 52.929 53.050 -0.025 0.000 0.887 325 N CB 1.958 40.441 38.487 -0.007 0.000 1.323 325 N HN 0.856 nan 8.380 nan 0.000 0.509 326 V N 0.772 120.678 119.914 -0.012 0.000 2.988 326 V HA 0.350 4.471 4.120 0.001 0.000 0.356 326 V C 0.712 176.815 176.094 0.015 0.000 1.380 326 V CA -0.528 61.772 62.300 0.001 0.000 1.184 326 V CB -0.547 31.263 31.823 -0.021 0.000 1.204 326 V HN 0.514 nan 8.190 nan 0.000 0.530 327 S N -0.464 115.257 115.700 0.035 0.000 2.584 327 S HA 0.451 4.922 4.470 0.001 0.000 0.270 327 S C -0.013 174.666 174.600 0.133 0.000 1.346 327 S CA 0.042 58.264 58.200 0.037 0.000 1.018 327 S CB -0.262 62.977 63.200 0.064 0.000 0.899 327 S HN 0.887 nan 8.310 nan 0.000 0.542 328 Y N 0.164 120.483 120.300 0.032 0.000 3.018 328 Y HA -0.182 4.368 4.550 0.001 0.000 0.181 328 Y C 0.413 176.311 175.900 -0.005 0.000 1.542 328 Y CA 0.688 58.783 58.100 -0.007 0.000 0.975 328 Y CB -2.195 36.213 38.460 -0.086 0.000 1.379 328 Y HN 0.782 nan 8.280 nan 0.000 0.423 329 N N -0.254 118.496 118.700 0.085 0.000 3.550 329 N HA 0.621 5.361 4.740 0.001 0.000 0.345 329 N C -0.111 175.421 175.510 0.037 0.000 1.647 329 N CA -0.699 52.387 53.050 0.059 0.000 0.737 329 N CB 0.697 39.209 38.487 0.042 0.000 2.178 329 N HN 0.130 nan 8.380 nan 0.000 0.638 330 L N 1.408 122.649 121.223 0.028 0.000 3.209 330 L HA 0.436 4.777 4.340 0.001 0.000 0.279 330 L C -0.367 176.512 176.870 0.016 0.000 1.301 330 L CA -0.018 54.836 54.840 0.023 0.000 1.004 330 L CB 0.162 42.237 42.059 0.027 0.000 1.402 330 L HN 0.156 nan 8.230 nan 0.000 0.577 331 L N 0.023 121.248 121.223 0.004 0.000 2.397 331 L HA 0.168 4.509 4.340 0.001 0.000 0.271 331 L C 1.379 178.241 176.870 -0.014 0.000 1.148 331 L CA 0.164 55.000 54.840 -0.007 0.000 0.825 331 L CB 1.447 43.489 42.059 -0.029 0.000 1.117 331 L HN 0.299 nan 8.230 nan 0.000 0.456 332 S N -1.391 114.304 115.700 -0.009 0.000 2.524 332 S HA 0.108 4.579 4.470 0.001 0.000 0.222 332 S C 0.584 175.164 174.600 -0.033 0.000 1.040 332 S CA 0.089 58.281 58.200 -0.014 0.000 0.915 332 S CB 0.301 63.502 63.200 0.002 0.000 0.831 332 S HN 0.736 nan 8.310 nan 0.000 0.492 333 T N 0.342 114.875 114.554 -0.035 0.000 2.924 333 T HA 0.766 5.117 4.350 0.001 0.000 0.291 333 T C -1.231 173.416 174.700 -0.088 0.000 1.045 333 T CA -0.804 61.260 62.100 -0.060 0.000 1.015 333 T CB 1.865 70.715 68.868 -0.030 0.000 1.103 333 T HN 0.189 nan 8.240 nan 0.000 0.496 334 L N 1.775 122.923 121.223 -0.125 0.000 2.457 334 L HA 0.757 5.097 4.340 0.001 0.000 0.266 334 L C -0.513 176.281 176.870 -0.126 0.000 0.979 334 L CA -0.661 54.095 54.840 -0.141 0.000 0.857 334 L CB 1.107 43.048 42.059 -0.197 0.000 1.213 334 L HN 1.086 nan 8.230 nan 0.000 0.418 335 A N 6.437 129.207 122.820 -0.084 0.000 2.276 335 A HA 0.684 5.005 4.320 0.001 0.000 0.300 335 A C -0.339 177.219 177.584 -0.043 0.000 1.235 335 A CA -0.344 51.664 52.037 -0.048 0.000 0.867 335 A CB -0.018 18.969 19.000 -0.023 0.000 1.137 335 A HN 0.679 nan 8.150 nan 0.000 0.527 336 I N 5.451 126.012 120.570 -0.014 0.000 2.315 336 I HA 0.271 4.441 4.170 0.001 0.000 0.291 336 I C -1.777 174.370 176.117 0.050 0.000 1.006 336 I CA -1.960 59.338 61.300 -0.004 0.000 1.265 336 I CB 1.672 39.661 38.000 -0.018 0.000 1.387 336 I HN 0.519 nan 8.210 nan 0.000 0.475 337 P HA 0.069 nan 4.420 nan 0.000 0.273 337 P C 0.754 178.097 177.300 0.071 0.000 1.250 337 P CA -0.279 62.844 63.100 0.040 0.000 0.793 337 P CB 1.430 33.140 31.700 0.016 0.000 1.011 338 I N 0.430 121.040 120.570 0.066 0.000 2.493 338 I HA -0.121 4.050 4.170 0.001 0.000 0.254 338 I C 1.626 177.797 176.117 0.089 0.000 1.160 338 I CA 1.768 63.115 61.300 0.077 0.000 1.445 338 I CB -0.457 37.576 38.000 0.055 0.000 1.086 338 I HN 0.435 nan 8.210 nan 0.000 0.433 339 A N -0.849 122.021 122.820 0.082 0.000 2.585 339 A HA 0.344 4.665 4.320 0.001 0.000 0.266 339 A C 0.531 178.180 177.584 0.109 0.000 1.178 339 A CA -0.082 52.014 52.037 0.098 0.000 0.966 339 A CB -0.295 18.761 19.000 0.094 0.000 1.170 339 A HN 0.063 nan 8.150 nan 0.000 0.558 340 V N 0.869 120.826 119.914 0.072 0.000 2.673 340 V HA 0.044 4.165 4.120 0.001 0.000 0.303 340 V C 1.131 177.221 176.094 -0.007 0.000 1.046 340 V CA 1.340 63.658 62.300 0.029 0.000 1.126 340 V CB 1.246 33.058 31.823 -0.017 0.000 0.934 340 V HN 0.699 nan 8.190 nan 0.000 0.487 341 E N 3.839 123.982 120.200 -0.095 0.000 2.290 341 E HA 0.156 4.507 4.350 0.001 0.000 0.197 341 E C 0.210 176.691 176.600 -0.199 0.000 0.948 341 E CA 0.225 56.550 56.400 -0.124 0.000 0.895 341 E CB 0.370 29.963 29.700 -0.179 0.000 0.865 341 E HN 0.862 nan 8.360 nan 0.000 0.486 342 E N 0.773 120.781 120.200 -0.319 0.000 2.241 342 E HA 0.369 4.720 4.350 0.001 0.000 0.263 342 E C -1.653 174.777 176.600 -0.284 0.000 0.882 342 E CA -0.680 55.499 56.400 -0.368 0.000 0.769 342 E CB 2.411 31.697 29.700 -0.691 0.000 1.185 342 E HN 0.015 nan 8.360 nan 0.000 0.415 343 L N 2.788 123.893 121.223 -0.196 0.000 2.406 343 L HA 0.472 4.813 4.340 0.001 0.000 0.272 343 L C -1.606 175.192 176.870 -0.121 0.000 0.980 343 L CA -0.405 54.345 54.840 -0.150 0.000 0.831 343 L CB 1.733 43.706 42.059 -0.144 0.000 1.253 343 L HN 0.385 nan 8.230 nan 0.000 0.406 344 D N 4.214 124.555 120.400 -0.098 0.000 2.440 344 D HA 0.620 5.261 4.640 0.001 0.000 0.239 344 D C -0.431 175.835 176.300 -0.057 0.000 1.084 344 D CA -0.007 53.954 54.000 -0.065 0.000 0.843 344 D CB 2.115 42.889 40.800 -0.043 0.000 1.097 344 D HN 0.712 nan 8.370 nan 0.000 0.531 345 A N 3.004 125.784 122.820 -0.066 0.000 2.631 345 A HA 0.273 4.594 4.320 0.001 0.000 0.294 345 A C 0.647 178.187 177.584 -0.072 0.000 1.156 345 A CA -0.375 51.619 52.037 -0.070 0.000 0.963 345 A CB -0.243 18.699 19.000 -0.098 0.000 1.202 345 A HN 0.451 nan 8.150 nan 0.000 0.523 346 S N -0.035 115.628 115.700 -0.061 0.000 2.584 346 S HA 0.262 4.733 4.470 0.001 0.000 0.270 346 S C 0.427 174.943 174.600 -0.140 0.000 1.346 346 S CA 0.296 58.441 58.200 -0.093 0.000 1.018 346 S CB -0.200 62.987 63.200 -0.023 0.000 0.899 346 S HN 0.611 nan 8.310 nan 0.000 0.542 347 H N 0.469 119.381 119.070 -0.264 0.000 2.748 347 H HA -0.117 4.440 4.556 0.001 0.000 0.322 347 H C -0.047 175.141 175.328 -0.232 0.000 1.208 347 H CA 0.820 56.636 56.048 -0.387 0.000 1.151 347 H CB -1.983 27.153 29.762 -1.045 0.000 1.505 347 H HN 0.680 nan 8.280 nan 0.000 0.429 348 N N -0.650 118.009 118.700 -0.068 0.000 3.427 348 N HA 0.318 5.058 4.740 0.001 0.000 0.364 348 N C 0.219 175.715 175.510 -0.024 0.000 1.538 348 N CA -0.531 52.499 53.050 -0.034 0.000 0.662 348 N CB 1.157 39.620 38.487 -0.041 0.000 1.881 348 N HN 0.016 nan 8.380 nan 0.000 0.634 349 S N 0.365 116.054 115.700 -0.019 0.000 2.751 349 S HA 0.417 4.888 4.470 0.001 0.000 0.247 349 S C 0.165 174.752 174.600 -0.021 0.000 1.103 349 S CA -0.356 57.837 58.200 -0.011 0.000 1.090 349 S CB -0.070 63.131 63.200 0.001 0.000 0.928 349 S HN 0.301 nan 8.310 nan 0.000 0.502 350 I N 3.534 124.079 120.570 -0.040 0.000 2.556 350 I HA 0.077 4.248 4.170 0.001 0.000 0.284 350 I C 0.973 177.058 176.117 -0.054 0.000 1.114 350 I CA -0.072 61.191 61.300 -0.063 0.000 1.418 350 I CB 0.572 38.510 38.000 -0.103 0.000 1.394 350 I HN 0.319 nan 8.210 nan 0.000 0.552 351 N N 4.586 123.255 118.700 -0.052 0.000 2.143 351 N HA 0.145 4.886 4.740 0.001 0.000 0.222 351 N C -0.685 174.796 175.510 -0.049 0.000 1.264 351 N CA -0.102 52.930 53.050 -0.030 0.000 0.897 351 N CB 0.759 39.243 38.487 -0.005 0.000 1.092 351 N HN 0.261 nan 8.380 nan 0.000 0.516 352 V N 0.866 120.718 119.914 -0.103 0.000 2.733 352 V HA 0.493 4.614 4.120 0.001 0.000 0.306 352 V C -0.963 174.976 176.094 -0.258 0.000 1.084 352 V CA -0.916 61.302 62.300 -0.136 0.000 0.905 352 V CB 2.309 34.090 31.823 -0.070 0.000 1.010 352 V HN -0.078 nan 8.190 nan 0.000 0.424 353 V N 5.729 125.387 119.914 -0.426 0.000 2.417 353 V HA 0.648 4.769 4.120 0.001 0.000 0.291 353 V C -0.004 175.951 176.094 -0.232 0.000 1.024 353 V CA -0.624 61.363 62.300 -0.521 0.000 0.861 353 V CB 1.787 32.868 31.823 -1.235 0.000 0.985 353 V HN 0.868 nan 8.190 nan 0.000 0.436 354 R N 2.220 122.653 120.500 -0.111 0.000 2.867 354 R HA 0.906 5.246 4.340 0.001 0.000 0.268 354 R C -0.146 176.185 176.300 0.051 0.000 1.014 354 R CA -0.560 55.536 56.100 -0.006 0.000 0.946 354 R CB 2.434 32.727 30.300 -0.011 0.000 1.208 354 R HN 1.055 nan 8.270 nan 0.000 0.477 355 G N 1.326 110.166 108.800 0.067 0.000 2.326 355 G HA2 0.031 3.992 3.960 0.001 0.000 0.413 355 G HA3 0.031 3.992 3.960 0.001 0.000 0.413 355 G C -3.003 171.930 174.900 0.055 0.000 1.444 355 G CA -1.135 44.014 45.100 0.081 0.000 1.002 355 G HN 0.433 nan 8.290 nan 0.000 0.649 356 P HA 0.480 nan 4.420 nan 0.000 0.274 356 P C 0.439 177.710 177.300 -0.048 0.000 1.246 356 P CA -0.362 62.737 63.100 -0.001 0.000 0.795 356 P CB 0.918 32.629 31.700 0.017 0.000 1.006 357 V N 2.700 122.560 119.914 -0.090 0.000 2.539 357 V HA -0.060 4.061 4.120 0.001 0.000 0.300 357 V C 0.948 177.018 176.094 -0.041 0.000 1.019 357 V CA 0.634 62.852 62.300 -0.137 0.000 1.160 357 V CB -1.042 30.725 31.823 -0.094 0.000 0.901 357 V HN 0.656 nan 8.190 nan 0.000 0.481 358 N N 4.726 123.421 118.700 -0.008 0.000 2.483 358 N HA 0.248 4.989 4.740 0.001 0.000 0.267 358 N C 0.169 175.766 175.510 0.146 0.000 0.998 358 N CA -0.517 52.614 53.050 0.136 0.000 0.918 358 N CB 2.140 40.807 38.487 0.300 0.000 1.215 358 N HN 0.376 nan 8.380 nan 0.000 0.500 359 V N 0.581 120.554 119.914 0.098 0.000 3.649 359 V HA 0.291 4.411 4.120 0.001 0.000 0.275 359 V C 1.051 177.206 176.094 0.103 0.000 1.281 359 V CA 0.608 62.962 62.300 0.090 0.000 1.143 359 V CB -0.107 31.752 31.823 0.059 0.000 0.892 359 V HN 0.427 nan 8.190 nan 0.000 0.441 360 E N 0.682 120.951 120.200 0.115 0.000 2.276 360 E HA 0.201 4.552 4.350 0.001 0.000 0.193 360 E C 0.912 177.569 176.600 0.096 0.000 0.983 360 E CA 0.005 56.471 56.400 0.111 0.000 0.861 360 E CB 0.092 29.866 29.700 0.124 0.000 0.817 360 E HN 0.554 nan 8.360 nan 0.000 0.485 361 L N 2.058 123.345 121.223 0.107 0.000 2.584 361 L HA -0.030 4.311 4.340 0.001 0.000 0.272 361 L C 0.728 177.630 176.870 0.052 0.000 1.195 361 L CA 0.977 55.849 54.840 0.054 0.000 0.920 361 L CB 0.542 42.624 42.059 0.038 0.000 1.173 361 L HN -0.115 nan 8.230 nan 0.000 0.489 362 T N 4.787 119.348 114.554 0.011 0.000 3.019 362 T HA 0.372 4.723 4.350 0.001 0.000 0.247 362 T C 0.232 174.938 174.700 0.010 0.000 0.992 362 T CA 0.103 62.218 62.100 0.025 0.000 1.036 362 T CB 0.436 69.319 68.868 0.025 0.000 1.063 362 T HN 0.272 nan 8.240 nan 0.000 0.476 363 I N 2.615 123.164 120.570 -0.035 0.000 2.410 363 I HA 0.519 4.690 4.170 0.001 0.000 0.286 363 I C -1.354 174.730 176.117 -0.055 0.000 1.009 363 I CA -1.166 60.114 61.300 -0.033 0.000 1.111 363 I CB 1.669 39.629 38.000 -0.067 0.000 1.262 363 I HN 0.090 nan 8.210 nan 0.000 0.443 364 L N 8.045 129.260 121.223 -0.013 0.000 2.372 364 L HA 0.490 4.831 4.340 0.001 0.000 0.273 364 L C -0.695 176.185 176.870 0.016 0.000 0.989 364 L CA -0.350 54.473 54.840 -0.029 0.000 0.841 364 L CB 0.908 42.950 42.059 -0.029 0.000 1.225 364 L HN 0.274 nan 8.230 nan 0.000 0.414 365 K N 7.029 127.421 120.400 -0.013 0.000 2.281 365 K HA 0.438 4.759 4.320 0.001 0.000 0.272 365 K C -0.147 176.447 176.600 -0.010 0.000 1.048 365 K CA -0.078 56.213 56.287 0.006 0.000 0.898 365 K CB 1.634 34.130 32.500 -0.006 0.000 1.128 365 K HN 0.702 nan 8.250 nan 0.000 0.460 366 L N 2.237 123.470 121.223 0.017 0.000 3.229 366 L HA 0.043 4.383 4.340 0.001 0.000 0.286 366 L C 0.714 177.576 176.870 -0.014 0.000 1.239 366 L CA -0.337 54.499 54.840 -0.006 0.000 1.035 366 L CB 0.547 42.622 42.059 0.026 0.000 1.408 366 L HN 0.523 nan 8.230 nan 0.000 0.593 367 Q N 0.142 119.929 119.800 -0.022 0.000 2.421 367 Q HA -0.021 4.320 4.340 0.001 0.000 0.255 367 Q C -0.402 175.503 176.000 -0.159 0.000 1.013 367 Q CA 0.324 56.090 55.803 -0.061 0.000 0.895 367 Q CB 0.278 29.006 28.738 -0.016 0.000 1.271 367 Q HN 0.284 nan 8.270 nan 0.000 0.460 368 H N 0.914 119.869 119.070 -0.191 0.000 2.847 368 H HA -0.113 4.443 4.556 0.001 0.000 0.336 368 H C -0.773 174.429 175.328 -0.210 0.000 1.221 368 H CA 0.771 56.635 56.048 -0.307 0.000 1.162 368 H CB -1.203 28.059 29.762 -0.833 0.000 1.566 368 H HN 0.716 nan 8.280 nan 0.000 0.430 369 N N 0.195 118.872 118.700 -0.038 0.000 3.550 369 N HA 0.215 4.956 4.740 0.001 0.000 0.345 369 N C 0.104 175.613 175.510 -0.001 0.000 1.647 369 N CA -0.665 52.370 53.050 -0.025 0.000 0.737 369 N CB 0.502 38.965 38.487 -0.040 0.000 2.178 369 N HN 0.192 nan 8.380 nan 0.000 0.638 370 N N -0.051 118.649 118.700 0.001 0.000 2.497 370 N HA 0.367 5.108 4.740 0.001 0.000 0.284 370 N C -0.938 174.589 175.510 0.027 0.000 1.459 370 N CA -0.104 52.955 53.050 0.015 0.000 0.899 370 N CB 0.644 39.139 38.487 0.013 0.000 1.316 370 N HN 0.248 nan 8.380 nan 0.000 0.500 371 L N 0.472 121.722 121.223 0.045 0.000 2.416 371 L HA 0.215 4.555 4.340 0.001 0.000 0.272 371 L C 1.329 178.259 176.870 0.100 0.000 1.161 371 L CA 0.241 55.136 54.840 0.092 0.000 0.845 371 L CB 0.799 42.957 42.059 0.165 0.000 1.119 371 L HN 0.337 nan 8.230 nan 0.000 0.464 372 T N -3.662 110.959 114.554 0.112 0.000 3.004 372 T HA 0.158 4.509 4.350 0.001 0.000 0.266 372 T C -0.048 174.712 174.700 0.100 0.000 0.986 372 T CA -0.375 61.778 62.100 0.088 0.000 0.902 372 T CB 0.094 69.001 68.868 0.063 0.000 1.118 372 T HN 0.681 nan 8.240 nan 0.000 0.522 373 D N 0.687 121.186 120.400 0.165 0.000 2.610 373 D HA 0.347 4.988 4.640 0.001 0.000 0.271 373 D C 0.076 176.457 176.300 0.135 0.000 1.174 373 D CA -0.283 53.794 54.000 0.128 0.000 0.949 373 D CB 1.533 42.406 40.800 0.121 0.000 1.430 373 D HN 0.099 nan 8.370 nan 0.000 0.467 374 T N -4.208 110.237 114.554 -0.182 0.000 3.087 374 T HA 0.422 4.773 4.350 0.001 0.000 0.283 374 T C 1.554 175.686 174.700 -0.947 0.000 0.956 374 T CA 0.419 62.092 62.100 -0.711 0.000 0.894 374 T CB 0.109 68.686 68.868 -0.484 0.000 1.160 374 T HN 0.488 nan 8.240 nan 0.000 0.532 375 A N 2.408 124.934 122.820 -0.489 0.000 1.948 375 A HA -0.047 4.274 4.320 0.001 0.000 0.220 375 A C 2.116 179.519 177.584 -0.303 0.000 1.177 375 A CA 1.554 53.397 52.037 -0.323 0.000 0.636 375 A CB -1.389 17.540 19.000 -0.119 0.000 0.815 375 A HN 0.881 nan 8.150 nan 0.000 0.449 376 W N -0.333 120.939 121.300 -0.046 0.000 2.424 376 W HA -0.079 4.582 4.660 0.001 0.000 0.264 376 W C 1.131 177.670 176.519 0.032 0.000 1.229 376 W CA 0.603 57.948 57.345 -0.001 0.000 1.208 376 W CB -1.160 28.341 29.460 0.070 0.000 1.127 376 W HN 0.254 nan 8.180 nan 0.000 0.588 377 L N 0.992 121.911 121.223 -0.506 0.000 2.265 377 L HA -0.189 4.152 4.340 0.001 0.000 0.215 377 L C 2.636 179.405 176.870 -0.168 0.000 1.117 377 L CA 0.884 55.527 54.840 -0.328 0.000 0.782 377 L CB -0.596 40.977 42.059 -0.810 0.000 0.914 377 L HN -0.027 nan 8.230 nan 0.000 0.441 378 L N -0.256 120.833 121.223 -0.222 0.000 2.353 378 L HA -0.178 4.163 4.340 0.001 0.000 0.220 378 L C 1.578 178.337 176.870 -0.184 0.000 1.133 378 L CA 0.593 55.330 54.840 -0.172 0.000 0.798 378 L CB -0.403 41.569 42.059 -0.144 0.000 0.922 378 L HN 0.379 nan 8.230 nan 0.000 0.445 379 N N -1.055 117.454 118.700 -0.318 0.000 2.398 379 N HA -0.013 4.728 4.740 0.001 0.000 0.188 379 N C -0.552 174.449 175.510 -0.847 0.000 1.122 379 N CA 0.496 53.182 53.050 -0.606 0.000 0.866 379 N CB 0.338 38.365 38.487 -0.767 0.000 0.970 379 N HN 0.278 nan 8.380 nan 0.000 0.462 380 Y N -0.092 120.232 120.300 0.039 0.000 2.511 380 Y HA 0.337 4.888 4.550 0.001 0.000 0.356 380 Y C -1.693 174.228 175.900 0.035 0.000 1.002 380 Y CA -2.193 55.937 58.100 0.050 0.000 1.127 380 Y CB 1.165 39.676 38.460 0.086 0.000 1.137 380 Y HN -0.040 nan 8.280 nan 0.000 0.652 381 P HA -0.049 nan 4.420 nan 0.000 0.230 381 P C 1.332 178.685 177.300 0.089 0.000 1.158 381 P CA 1.145 64.286 63.100 0.069 0.000 0.769 381 P CB 0.422 32.142 31.700 0.033 0.000 0.807 382 G N -0.378 108.488 108.800 0.111 0.000 3.042 382 G HA2 0.123 4.083 3.960 0.001 0.000 0.212 382 G HA3 0.123 4.083 3.960 0.001 0.000 0.212 382 G C 0.561 175.521 174.900 0.099 0.000 1.166 382 G CA -0.289 44.870 45.100 0.097 0.000 0.767 382 G HN 0.191 nan 8.290 nan 0.000 0.546 383 L N 0.830 122.126 121.223 0.121 0.000 2.525 383 L HA 0.042 4.383 4.340 0.001 0.000 0.278 383 L C 1.427 178.349 176.870 0.087 0.000 1.218 383 L CA -0.323 54.581 54.840 0.108 0.000 0.878 383 L CB 1.513 43.652 42.059 0.134 0.000 1.127 383 L HN -0.044 nan 8.230 nan 0.000 0.492 384 V N 1.631 121.588 119.914 0.072 0.000 3.048 384 V HA 0.089 4.209 4.120 0.001 0.000 0.241 384 V C 0.445 176.577 176.094 0.063 0.000 1.129 384 V CA 0.501 62.837 62.300 0.061 0.000 1.128 384 V CB 0.419 32.274 31.823 0.054 0.000 0.849 384 V HN 0.836 nan 8.190 nan 0.000 0.475 385 E N 0.019 120.266 120.200 0.078 0.000 2.275 385 E HA 0.549 4.900 4.350 0.001 0.000 0.270 385 E C -1.982 174.694 176.600 0.127 0.000 0.882 385 E CA -0.269 56.196 56.400 0.108 0.000 0.758 385 E CB 2.825 32.614 29.700 0.149 0.000 1.195 385 E HN -0.022 nan 8.360 nan 0.000 0.419 386 V N 3.604 123.612 119.914 0.157 0.000 2.638 386 V HA 0.400 4.520 4.120 0.001 0.000 0.306 386 V C -1.698 174.548 176.094 0.254 0.000 1.052 386 V CA -0.616 61.792 62.300 0.180 0.000 0.885 386 V CB 1.965 33.894 31.823 0.177 0.000 0.999 386 V HN 0.804 nan 8.190 nan 0.000 0.424 387 D N 5.354 125.897 120.400 0.237 0.000 2.414 387 D HA 0.394 5.035 4.640 0.001 0.000 0.232 387 D C 0.246 176.651 176.300 0.174 0.000 1.070 387 D CA -0.130 54.023 54.000 0.255 0.000 0.839 387 D CB 1.594 42.483 40.800 0.150 0.000 1.079 387 D HN 0.562 nan 8.370 nan 0.000 0.521 388 L N 2.469 123.799 121.223 0.179 0.000 2.857 388 L HA 0.137 4.478 4.340 0.001 0.000 0.249 388 L C 1.021 177.934 176.870 0.073 0.000 1.172 388 L CA -0.334 54.590 54.840 0.139 0.000 0.980 388 L CB 0.078 42.233 42.059 0.160 0.000 1.299 388 L HN 0.265 nan 8.230 nan 0.000 0.535 389 S N -1.251 114.486 115.700 0.063 0.000 2.576 389 S HA 0.085 4.556 4.470 0.001 0.000 0.272 389 S C 0.184 174.745 174.600 -0.064 0.000 1.352 389 S CA -0.220 57.962 58.200 -0.030 0.000 1.021 389 S CB 0.033 63.241 63.200 0.012 0.000 0.887 389 S HN 0.326 nan 8.310 nan 0.000 0.542 390 Y N -0.159 119.982 120.300 -0.265 0.000 3.125 390 Y HA -0.204 4.347 4.550 0.001 0.000 0.200 390 Y C 0.538 176.298 175.900 -0.233 0.000 1.373 390 Y CA 0.715 58.595 58.100 -0.368 0.000 1.180 390 Y CB -2.265 35.646 38.460 -0.914 0.000 1.381 390 Y HN 0.739 nan 8.280 nan 0.000 0.501 391 N N 0.092 118.763 118.700 -0.048 0.000 3.294 391 N HA 0.367 5.108 4.740 0.001 0.000 0.355 391 N C 0.168 175.675 175.510 -0.005 0.000 1.497 391 N CA -0.682 52.365 53.050 -0.004 0.000 0.707 391 N CB 0.918 39.422 38.487 0.029 0.000 1.732 391 N HN 0.317 nan 8.380 nan 0.000 0.640 392 E N 0.832 121.044 120.200 0.020 0.000 2.736 392 E HA 0.300 4.651 4.350 0.001 0.000 0.208 392 E C -0.471 176.146 176.600 0.029 0.000 0.996 392 E CA -0.097 56.316 56.400 0.022 0.000 1.104 392 E CB 0.350 30.070 29.700 0.032 0.000 1.111 392 E HN 0.274 nan 8.360 nan 0.000 0.455 393 L N 1.269 122.507 121.223 0.024 0.000 2.416 393 L HA 0.130 4.471 4.340 0.001 0.000 0.272 393 L C 1.197 178.079 176.870 0.021 0.000 1.161 393 L CA 0.378 55.238 54.840 0.033 0.000 0.845 393 L CB 0.679 42.762 42.059 0.040 0.000 1.119 393 L HN 0.188 nan 8.230 nan 0.000 0.464 394 E N 2.023 122.241 120.200 0.031 0.000 2.447 394 E HA 0.071 4.422 4.350 0.001 0.000 0.204 394 E C -0.378 176.246 176.600 0.039 0.000 0.977 394 E CA 0.118 56.540 56.400 0.037 0.000 0.950 394 E CB 0.712 30.439 29.700 0.045 0.000 0.975 394 E HN 0.540 nan 8.360 nan 0.000 0.496 395 K N 0.373 120.794 120.400 0.034 0.000 2.551 395 K HA 0.450 4.770 4.320 0.001 0.000 0.269 395 K C -1.336 175.287 176.600 0.038 0.000 0.949 395 K CA -0.768 55.540 56.287 0.036 0.000 0.849 395 K CB 1.848 34.367 32.500 0.031 0.000 1.411 395 K HN -0.205 nan 8.250 nan 0.000 0.432 396 I N 3.064 123.662 120.570 0.046 0.000 2.410 396 I HA 0.352 4.522 4.170 0.001 0.000 0.286 396 I C -0.566 175.578 176.117 0.045 0.000 1.009 396 I CA -0.759 60.583 61.300 0.069 0.000 1.111 396 I CB 1.551 39.591 38.000 0.066 0.000 1.262 396 I HN 0.721 nan 8.210 nan 0.000 0.443 397 M N 5.358 124.990 119.600 0.054 0.000 2.705 397 M HA 0.292 4.773 4.480 0.001 0.000 0.311 397 M C 0.675 176.984 176.300 0.015 0.000 1.214 397 M CA -0.560 54.715 55.300 -0.042 0.000 0.920 397 M CB 1.525 34.082 32.600 -0.071 0.000 1.687 397 M HN 0.537 nan 8.290 nan 0.000 0.481 398 Y N -1.037 119.209 120.300 -0.091 0.000 2.457 398 Y HA -0.012 4.539 4.550 0.001 0.000 0.292 398 Y C 1.751 177.650 175.900 -0.003 0.000 1.125 398 Y CA 1.183 59.246 58.100 -0.062 0.000 1.254 398 Y CB -1.242 37.068 38.460 -0.250 0.000 1.012 398 Y HN 0.713 nan 8.280 nan 0.000 0.555 399 H N 1.448 120.287 119.070 -0.384 0.000 2.319 399 H HA -0.091 4.466 4.556 0.001 0.000 0.297 399 H C -0.743 174.509 175.328 -0.127 0.000 1.097 399 H CA 2.624 58.528 56.048 -0.240 0.000 1.285 399 H CB -1.644 27.907 29.762 -0.353 0.000 1.368 399 H HN 0.337 nan 8.280 nan 0.000 0.495 400 P HA -0.099 nan 4.420 nan 0.000 0.230 400 P C 0.216 177.222 177.300 -0.490 0.000 1.158 400 P CA 1.183 64.042 63.100 -0.402 0.000 0.769 400 P CB 0.050 31.325 31.700 -0.710 0.000 0.807 401 F N -1.894 118.028 119.950 -0.046 0.000 2.695 401 F HA 0.051 4.578 4.527 0.001 0.000 0.303 401 F C 1.937 177.736 175.800 -0.002 0.000 1.091 401 F CA -0.067 57.917 58.000 -0.028 0.000 1.300 401 F CB -0.782 38.201 39.000 -0.028 0.000 1.071 401 F HN -0.247 nan 8.300 nan 0.000 0.578 402 V N -2.037 117.963 119.914 0.143 0.000 2.867 402 V HA -0.121 4.000 4.120 0.001 0.000 0.260 402 V C 1.738 177.871 176.094 0.065 0.000 1.099 402 V CA 1.442 63.806 62.300 0.108 0.000 1.122 402 V CB -0.444 31.443 31.823 0.107 0.000 0.708 402 V HN 0.098 nan 8.190 nan 0.000 0.490 403 K N -0.221 120.206 120.400 0.046 0.000 2.374 403 K HA 0.386 4.707 4.320 0.001 0.000 0.196 403 K C 0.640 177.267 176.600 0.044 0.000 1.023 403 K CA -0.097 56.208 56.287 0.029 0.000 1.103 403 K CB 0.003 32.503 32.500 -0.001 0.000 0.848 403 K HN 0.451 nan 8.250 nan 0.000 0.528 404 M N 1.675 121.320 119.600 0.075 0.000 2.268 404 M HA 0.047 4.527 4.480 0.001 0.000 0.349 404 M C 0.964 177.304 176.300 0.066 0.000 1.485 404 M CA 0.723 56.078 55.300 0.091 0.000 1.094 404 M CB 0.530 33.219 32.600 0.149 0.000 1.843 404 M HN 0.072 nan 8.290 nan 0.000 0.460 405 Q N 2.105 121.939 119.800 0.057 0.000 2.376 405 Q HA 0.017 4.357 4.340 0.001 0.000 0.206 405 Q C 0.750 176.774 176.000 0.040 0.000 0.921 405 Q CA 0.763 56.592 55.803 0.043 0.000 0.911 405 Q CB 0.452 29.213 28.738 0.040 0.000 1.032 405 Q HN 0.697 nan 8.270 nan 0.000 0.510 406 R N -0.894 119.635 120.500 0.049 0.000 2.508 406 R HA 0.223 4.563 4.340 0.001 0.000 0.420 406 R C -0.745 175.581 176.300 0.044 0.000 0.866 406 R CA -0.387 55.738 56.100 0.041 0.000 1.103 406 R CB -0.415 29.911 30.300 0.042 0.000 1.657 406 R HN -0.059 nan 8.270 nan 0.000 0.562 407 L N 2.244 123.499 121.223 0.053 0.000 2.584 407 L HA 0.082 4.423 4.340 0.001 0.000 0.272 407 L C 0.549 177.427 176.870 0.014 0.000 1.195 407 L CA 1.135 56.006 54.840 0.051 0.000 0.920 407 L CB 0.629 42.738 42.059 0.083 0.000 1.173 407 L HN 0.277 nan 8.230 nan 0.000 0.489 408 E N 4.308 124.511 120.200 0.006 0.000 2.364 408 E HA 0.194 4.545 4.350 0.001 0.000 0.203 408 E C -0.188 176.375 176.600 -0.061 0.000 0.888 408 E CA 0.030 56.420 56.400 -0.016 0.000 0.989 408 E CB 0.599 30.302 29.700 0.006 0.000 0.985 408 E HN 0.556 nan 8.360 nan 0.000 0.499 409 R N 1.166 121.622 120.500 -0.075 0.000 2.502 409 R HA 0.441 4.782 4.340 0.001 0.000 0.300 409 R C -1.492 174.643 176.300 -0.275 0.000 0.984 409 R CA -0.677 55.294 56.100 -0.216 0.000 0.882 409 R CB 2.089 32.312 30.300 -0.128 0.000 1.180 409 R HN -0.097 nan 8.270 nan 0.000 0.444 410 L N 3.933 124.906 121.223 -0.416 0.000 2.377 410 L HA 0.429 4.770 4.340 0.001 0.000 0.270 410 L C -1.744 174.936 176.870 -0.317 0.000 0.991 410 L CA -0.679 54.009 54.840 -0.252 0.000 0.851 410 L CB 0.899 42.851 42.059 -0.179 0.000 1.218 410 L HN 0.472 nan 8.230 nan 0.000 0.420 411 Y N 5.912 126.254 120.300 0.071 0.000 2.335 411 Y HA 0.560 5.111 4.550 0.001 0.000 0.339 411 Y C 0.684 176.614 175.900 0.051 0.000 0.987 411 Y CA -0.665 57.478 58.100 0.072 0.000 1.140 411 Y CB 1.282 39.788 38.460 0.076 0.000 1.173 411 Y HN 0.452 nan 8.280 nan 0.000 0.486 412 I N 1.602 122.267 120.570 0.159 0.000 3.376 412 I HA 0.131 4.302 4.170 0.001 0.000 0.326 412 I C 0.151 176.274 176.117 0.010 0.000 1.538 412 I CA -0.366 60.979 61.300 0.075 0.000 0.989 412 I CB 0.106 38.139 38.000 0.055 0.000 1.413 412 I HN 0.498 nan 8.210 nan 0.000 0.547 413 S N 0.345 116.044 115.700 -0.002 0.000 2.593 413 S HA 0.236 4.707 4.470 0.001 0.000 0.269 413 S C 0.884 175.291 174.600 -0.322 0.000 1.334 413 S CA -0.098 58.044 58.200 -0.098 0.000 1.015 413 S CB 0.649 63.808 63.200 -0.070 0.000 0.912 413 S HN 0.553 nan 8.310 nan 0.000 0.541 414 N N 1.444 119.935 118.700 -0.347 0.000 2.740 414 N HA -0.156 4.585 4.740 0.001 0.000 0.248 414 N C -0.412 174.861 175.510 -0.395 0.000 1.062 414 N CA 0.696 53.423 53.050 -0.538 0.000 0.704 414 N CB -1.515 36.156 38.487 -1.359 0.000 0.968 414 N HN 0.703 nan 8.380 nan 0.000 0.547 415 N N 0.375 118.927 118.700 -0.247 0.000 2.948 415 N HA 0.366 5.106 4.740 0.001 0.000 0.323 415 N C 0.398 175.784 175.510 -0.207 0.000 1.374 415 N CA -0.418 52.531 53.050 -0.168 0.000 0.765 415 N CB 0.711 39.141 38.487 -0.096 0.000 1.152 415 N HN 0.106 nan 8.380 nan 0.000 0.528 416 R N 0.740 121.153 120.500 -0.146 0.000 2.734 416 R HA 0.388 4.729 4.340 0.001 0.000 0.395 416 R C -0.606 175.653 176.300 -0.067 0.000 1.096 416 R CA -0.199 55.801 56.100 -0.167 0.000 1.071 416 R CB 0.077 30.389 30.300 0.020 0.000 1.348 416 R HN 0.341 nan 8.270 nan 0.000 0.600 417 L N 1.666 122.832 121.223 -0.095 0.000 2.462 417 L HA 0.053 4.393 4.340 0.001 0.000 0.272 417 L C 1.543 178.436 176.870 0.039 0.000 1.166 417 L CA -0.045 54.789 54.840 -0.010 0.000 0.880 417 L CB 0.852 42.907 42.059 -0.008 0.000 1.142 417 L HN 0.123 nan 8.230 nan 0.000 0.473 418 V N -0.368 119.589 119.914 0.072 0.000 3.556 418 V HA 0.555 4.676 4.120 0.001 0.000 0.287 418 V C 0.460 176.606 176.094 0.086 0.000 1.422 418 V CA 0.295 62.650 62.300 0.092 0.000 1.038 418 V CB 0.506 32.389 31.823 0.099 0.000 0.850 418 V HN 0.688 nan 8.190 nan 0.000 0.437 419 A N 0.957 123.824 122.820 0.077 0.000 2.455 419 A HA 0.879 5.199 4.320 0.001 0.000 0.300 419 A C -1.642 175.990 177.584 0.080 0.000 1.040 419 A CA -0.510 51.580 52.037 0.087 0.000 0.697 419 A CB 2.305 21.350 19.000 0.075 0.000 1.265 419 A HN 0.730 nan 8.150 nan 0.000 0.407 420 L N 2.301 123.587 121.223 0.104 0.000 2.482 420 L HA 0.678 5.019 4.340 0.001 0.000 0.269 420 L C -1.332 175.592 176.870 0.091 0.000 0.967 420 L CA -0.175 54.718 54.840 0.089 0.000 0.851 420 L CB 1.932 44.062 42.059 0.118 0.000 1.242 420 L HN 0.665 nan 8.230 nan 0.000 0.404 421 N N 5.553 124.233 118.700 -0.033 0.000 2.617 421 N HA 0.367 5.107 4.740 0.001 0.000 0.263 421 N C -0.959 174.412 175.510 -0.232 0.000 1.074 421 N CA -0.269 52.605 53.050 -0.293 0.000 0.841 421 N CB 0.913 39.159 38.487 -0.403 0.000 1.221 421 N HN 0.797 nan 8.380 nan 0.000 0.529 422 L N 3.293 124.392 121.223 -0.206 0.000 3.066 422 L HA 0.233 4.574 4.340 0.001 0.000 0.265 422 L C 0.430 177.192 176.870 -0.180 0.000 1.232 422 L CA -0.188 54.558 54.840 -0.156 0.000 1.031 422 L CB -0.146 41.814 42.059 -0.164 0.000 1.379 422 L HN 0.509 nan 8.230 nan 0.000 0.563 423 Y N -3.406 116.803 120.300 -0.150 0.000 2.507 423 Y HA 0.393 4.944 4.550 0.001 0.000 0.263 423 Y C 2.111 177.840 175.900 -0.286 0.000 1.093 423 Y CA 0.250 58.228 58.100 -0.204 0.000 1.285 423 Y CB -0.826 37.533 38.460 -0.169 0.000 1.115 423 Y HN -0.033 nan 8.280 nan 0.000 0.533 424 G N 0.467 108.891 108.800 -0.626 0.000 2.440 424 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 424 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 424 G C 0.477 174.774 174.900 -1.006 0.000 1.154 424 G CA 1.089 45.633 45.100 -0.926 0.000 0.767 424 G HN 0.439 nan 8.290 nan 0.000 0.552 425 Q N 0.172 119.342 119.800 -1.050 0.000 2.709 425 Q HA 0.314 4.655 4.340 0.001 0.000 0.232 425 Q C -2.929 172.910 176.000 -0.269 0.000 0.856 425 Q CA -1.604 53.887 55.803 -0.520 0.000 0.788 425 Q CB 2.514 30.986 28.738 -0.442 0.000 1.386 425 Q HN 0.064 nan 8.270 nan 0.000 0.453 426 P HA 0.092 nan 4.420 nan 0.000 0.270 426 P C -0.634 176.614 177.300 -0.087 0.000 1.223 426 P CA 0.103 63.127 63.100 -0.126 0.000 0.785 426 P CB 0.668 32.309 31.700 -0.099 0.000 0.923 427 I N 3.610 124.127 120.570 -0.088 0.000 2.281 427 I HA 0.134 4.305 4.170 0.001 0.000 0.293 427 I C -1.427 174.662 176.117 -0.045 0.000 1.085 427 I CA -1.749 59.515 61.300 -0.059 0.000 1.257 427 I CB 1.038 38.978 38.000 -0.100 0.000 1.430 427 I HN 0.283 nan 8.210 nan 0.000 0.489 428 P HA -0.165 nan 4.420 nan 0.000 0.216 428 P C 1.386 178.678 177.300 -0.013 0.000 1.150 428 P CA 1.389 64.478 63.100 -0.019 0.000 0.837 428 P CB 0.013 31.705 31.700 -0.012 0.000 0.786 429 T N -4.298 110.250 114.554 -0.010 0.000 3.129 429 T HA 0.128 4.478 4.350 0.001 0.000 0.251 429 T C 0.620 175.311 174.700 -0.015 0.000 1.117 429 T CA -0.259 61.838 62.100 -0.005 0.000 1.034 429 T CB -0.720 68.152 68.868 0.007 0.000 0.968 429 T HN -0.150 nan 8.240 nan 0.000 0.526 430 L N 1.881 123.085 121.223 -0.031 0.000 2.455 430 L HA 0.304 4.644 4.340 0.001 0.000 0.272 430 L C 0.993 177.837 176.870 -0.044 0.000 1.174 430 L CA 0.357 55.165 54.840 -0.052 0.000 0.869 430 L CB 0.627 42.636 42.059 -0.084 0.000 1.130 430 L HN -0.092 nan 8.230 nan 0.000 0.474 431 K N 3.206 123.573 120.400 -0.055 0.000 2.424 431 K HA 0.330 4.651 4.320 0.001 0.000 0.198 431 K C -0.680 175.870 176.600 -0.083 0.000 1.190 431 K CA 0.378 56.636 56.287 -0.049 0.000 0.935 431 K CB 0.623 33.107 32.500 -0.026 0.000 1.087 431 K HN 0.379 nan 8.250 nan 0.000 0.524 432 V N 2.538 122.378 119.914 -0.123 0.000 2.531 432 V HA 0.401 4.522 4.120 0.001 0.000 0.301 432 V C -1.319 174.632 176.094 -0.238 0.000 1.034 432 V CA -0.992 61.201 62.300 -0.178 0.000 0.865 432 V CB 2.048 33.780 31.823 -0.151 0.000 0.995 432 V HN 0.028 nan 8.190 nan 0.000 0.424 433 L N 4.207 125.302 121.223 -0.213 0.000 2.446 433 L HA 0.672 5.013 4.340 0.001 0.000 0.268 433 L C -1.065 175.772 176.870 -0.055 0.000 0.975 433 L CA -0.049 54.702 54.840 -0.148 0.000 0.848 433 L CB 1.721 43.735 42.059 -0.075 0.000 1.225 433 L HN 0.666 nan 8.230 nan 0.000 0.410 434 D N 4.962 125.401 120.400 0.065 0.000 2.427 434 D HA 0.343 4.984 4.640 0.001 0.000 0.226 434 D C 0.035 176.432 176.300 0.162 0.000 1.076 434 D CA -0.036 54.134 54.000 0.283 0.000 0.849 434 D CB 0.974 42.059 40.800 0.474 0.000 1.052 434 D HN 0.645 nan 8.370 nan 0.000 0.515 435 L N 2.501 123.805 121.223 0.135 0.000 3.014 435 L HA 0.149 4.490 4.340 0.001 0.000 0.263 435 L C 0.910 177.820 176.870 0.067 0.000 1.207 435 L CA -0.358 54.529 54.840 0.078 0.000 1.017 435 L CB 0.206 42.304 42.059 0.064 0.000 1.360 435 L HN 0.264 nan 8.230 nan 0.000 0.560 436 S N -1.441 114.327 115.700 0.114 0.000 2.579 436 S HA 0.114 4.585 4.470 0.001 0.000 0.275 436 S C 0.255 174.905 174.600 0.083 0.000 1.345 436 S CA -0.117 58.141 58.200 0.097 0.000 1.031 436 S CB 0.154 63.458 63.200 0.173 0.000 0.892 436 S HN 0.531 nan 8.310 nan 0.000 0.529 437 H N 0.146 119.206 119.070 -0.016 0.000 2.827 437 H HA -0.100 4.456 4.556 0.001 0.000 0.330 437 H C -0.014 175.209 175.328 -0.175 0.000 1.236 437 H CA 1.063 57.055 56.048 -0.092 0.000 1.165 437 H CB -1.917 27.724 29.762 -0.201 0.000 1.532 437 H HN 0.663 nan 8.280 nan 0.000 0.434 438 N N -0.632 118.005 118.700 -0.104 0.000 3.455 438 N HA 0.317 5.058 4.740 0.001 0.000 0.358 438 N C 0.083 175.456 175.510 -0.229 0.000 1.580 438 N CA -0.711 52.181 53.050 -0.263 0.000 0.692 438 N CB 0.863 39.261 38.487 -0.149 0.000 1.978 438 N HN 0.469 nan 8.380 nan 0.000 0.651 439 H N -0.027 119.036 119.070 -0.011 0.000 2.562 439 H HA 0.394 4.951 4.556 0.001 0.000 0.249 439 H C -0.402 174.906 175.328 -0.033 0.000 1.195 439 H CA -0.221 55.813 56.048 -0.023 0.000 0.938 439 H CB 0.435 30.191 29.762 -0.009 0.000 1.891 439 H HN 0.082 nan 8.280 nan 0.000 0.595 440 L N 1.381 122.628 121.223 0.040 0.000 2.426 440 L HA 0.077 4.418 4.340 0.001 0.000 0.271 440 L C 0.696 177.523 176.870 -0.071 0.000 1.169 440 L CA 0.101 54.945 54.840 0.007 0.000 0.836 440 L CB 1.124 43.188 42.059 0.009 0.000 1.112 440 L HN 0.437 nan 8.230 nan 0.000 0.465 441 L N 1.763 122.922 121.223 -0.106 0.000 2.586 441 L HA 0.224 4.564 4.340 0.001 0.000 0.204 441 L C 0.099 176.644 176.870 -0.540 0.000 1.053 441 L CA -0.081 54.555 54.840 -0.339 0.000 0.856 441 L CB 0.329 42.185 42.059 -0.337 0.000 1.192 441 L HN 0.551 nan 8.230 nan 0.000 0.484 442 H N 0.485 119.574 119.070 0.033 0.000 2.823 442 H HA 0.383 4.940 4.556 0.001 0.000 0.332 442 H C -0.273 175.104 175.328 0.081 0.000 0.980 442 H CA -0.057 56.021 56.048 0.049 0.000 1.286 442 H CB 2.357 32.144 29.762 0.041 0.000 1.541 442 H HN -0.058 nan 8.280 nan 0.000 0.521 443 V N -0.207 119.825 119.914 0.196 0.000 3.392 443 V HA 0.072 4.193 4.120 0.001 0.000 0.294 443 V C 1.529 177.742 176.094 0.197 0.000 1.561 443 V CA 0.222 62.654 62.300 0.220 0.000 1.056 443 V CB 0.658 32.661 31.823 0.299 0.000 0.882 443 V HN 0.663 nan 8.190 nan 0.000 0.440 444 E N 1.973 122.265 120.200 0.153 0.000 2.160 444 E HA -0.256 4.095 4.350 0.001 0.000 0.195 444 E C 2.053 178.613 176.600 -0.066 0.000 0.991 444 E CA 1.707 58.170 56.400 0.105 0.000 0.810 444 E CB -0.156 29.601 29.700 0.094 0.000 0.742 444 E HN 0.667 nan 8.360 nan 0.000 0.466 445 R N 0.232 120.605 120.500 -0.212 0.000 2.293 445 R HA -0.007 4.334 4.340 0.001 0.000 0.219 445 R C 1.397 177.346 176.300 -0.585 0.000 1.091 445 R CA 0.824 56.593 56.100 -0.552 0.000 1.004 445 R CB -0.189 29.500 30.300 -1.019 0.000 0.865 445 R HN 0.268 nan 8.270 nan 0.000 0.469 446 N N 1.153 119.640 118.700 -0.355 0.000 2.449 446 N HA -0.114 4.626 4.740 0.001 0.000 0.191 446 N C 1.336 176.417 175.510 -0.715 0.000 1.161 446 N CA 0.203 52.960 53.050 -0.489 0.000 0.863 446 N CB 0.278 38.257 38.487 -0.846 0.000 0.980 446 N HN 0.408 nan 8.380 nan 0.000 0.458 447 Q N 1.760 121.349 119.800 -0.351 0.000 2.118 447 Q HA -0.150 4.191 4.340 0.001 0.000 0.211 447 Q C -0.902 175.025 176.000 -0.122 0.000 0.998 447 Q CA 1.888 57.606 55.803 -0.142 0.000 0.872 447 Q CB -0.516 28.181 28.738 -0.067 0.000 0.925 447 Q HN 0.250 nan 8.270 nan 0.000 0.414 448 P HA -0.172 nan 4.420 nan 0.000 0.218 448 P C 0.909 178.167 177.300 -0.071 0.000 1.149 448 P CA 1.526 64.588 63.100 -0.064 0.000 0.817 448 P CB -0.034 31.634 31.700 -0.053 0.000 0.785 449 Q N -0.604 119.100 119.800 -0.160 0.000 2.049 449 Q HA -0.083 4.258 4.340 0.001 0.000 0.198 449 Q C 1.948 177.952 176.000 0.006 0.000 0.971 449 Q CA 1.499 57.222 55.803 -0.132 0.000 0.833 449 Q CB -0.979 27.621 28.738 -0.230 0.000 0.896 449 Q HN 0.027 nan 8.270 nan 0.000 0.434 450 F N 1.128 121.055 119.950 -0.038 0.000 2.171 450 F HA -0.136 4.392 4.527 0.002 0.000 0.300 450 F C 1.846 177.612 175.800 -0.057 0.000 1.090 450 F CA 1.191 59.153 58.000 -0.062 0.000 1.293 450 F CB -0.930 38.026 39.000 -0.073 0.000 1.013 450 F HN 0.185 nan 8.300 nan 0.000 0.486 451 D N -0.050 120.434 120.400 0.141 0.000 2.265 451 D HA -0.134 4.507 4.640 0.001 0.000 0.208 451 D C 2.074 178.437 176.300 0.106 0.000 0.977 451 D CA 0.914 54.971 54.000 0.095 0.000 0.871 451 D CB -0.184 40.643 40.800 0.045 0.000 0.925 451 D HN 0.330 nan 8.370 nan 0.000 0.485 452 R N -0.558 119.991 120.500 0.081 0.000 2.312 452 R HA 0.233 4.574 4.340 0.001 0.000 0.205 452 R C 0.675 176.998 176.300 0.038 0.000 0.904 452 R CA -0.145 55.989 56.100 0.058 0.000 1.052 452 R CB 0.554 30.873 30.300 0.032 0.000 1.014 452 R HN 0.112 nan 8.270 nan 0.000 0.503 453 L N 0.689 121.937 121.223 0.041 0.000 2.456 453 L HA 0.112 4.453 4.340 0.001 0.000 0.257 453 L C 1.209 178.073 176.870 -0.011 0.000 1.162 453 L CA 0.088 54.927 54.840 -0.001 0.000 0.808 453 L CB 0.800 42.847 42.059 -0.019 0.000 1.136 453 L HN 0.056 nan 8.230 nan 0.000 0.466 454 E N 0.121 120.297 120.200 -0.039 0.000 2.290 454 E HA 0.076 4.426 4.350 0.001 0.000 0.197 454 E C -0.486 176.062 176.600 -0.086 0.000 0.948 454 E CA 0.302 56.681 56.400 -0.037 0.000 0.895 454 E CB 0.500 30.189 29.700 -0.019 0.000 0.865 454 E HN 0.546 nan 8.360 nan 0.000 0.486 455 N N 0.752 119.357 118.700 -0.159 0.000 2.399 455 N HA 0.375 5.116 4.740 0.001 0.000 0.284 455 N C -1.733 173.462 175.510 -0.526 0.000 1.025 455 N CA -0.494 52.355 53.050 -0.336 0.000 0.885 455 N CB 2.222 40.534 38.487 -0.291 0.000 1.339 455 N HN -0.074 nan 8.380 nan 0.000 0.487 456 L N 2.642 123.483 121.223 -0.636 0.000 2.406 456 L HA 0.555 4.896 4.340 0.001 0.000 0.272 456 L C -1.951 174.573 176.870 -0.577 0.000 0.980 456 L CA -0.710 53.792 54.840 -0.564 0.000 0.831 456 L CB 0.778 42.580 42.059 -0.429 0.000 1.253 456 L HN 0.456 nan 8.230 nan 0.000 0.406 457 Y N 6.013 126.280 120.300 -0.055 0.000 2.356 457 Y HA 0.488 5.039 4.550 0.001 0.000 0.334 457 Y C 0.453 176.341 175.900 -0.020 0.000 0.958 457 Y CA -0.842 57.253 58.100 -0.009 0.000 1.196 457 Y CB 1.365 39.854 38.460 0.049 0.000 1.137 457 Y HN 0.517 nan 8.280 nan 0.000 0.485 458 L N 2.012 123.304 121.223 0.116 0.000 2.858 458 L HA 0.120 4.461 4.340 0.001 0.000 0.251 458 L C 0.529 177.444 176.870 0.075 0.000 1.149 458 L CA -0.174 54.702 54.840 0.061 0.000 0.955 458 L CB 0.156 42.235 42.059 0.034 0.000 1.289 458 L HN 0.636 nan 8.230 nan 0.000 0.542 459 D N -0.293 120.181 120.400 0.124 0.000 2.419 459 D HA -0.139 4.502 4.640 0.001 0.000 0.236 459 D C -0.313 175.981 176.300 -0.009 0.000 1.165 459 D CA 0.147 54.198 54.000 0.086 0.000 0.882 459 D CB 0.411 41.319 40.800 0.181 0.000 1.201 459 D HN 0.219 nan 8.370 nan 0.000 0.443 460 H N -0.627 118.344 119.070 -0.165 0.000 2.827 460 H HA -0.123 4.434 4.556 0.001 0.000 0.330 460 H C -0.393 174.807 175.328 -0.213 0.000 1.236 460 H CA 0.907 56.768 56.048 -0.312 0.000 1.165 460 H CB -1.433 27.782 29.762 -0.912 0.000 1.532 460 H HN 0.441 nan 8.280 nan 0.000 0.434 461 N N -1.211 117.431 118.700 -0.096 0.000 3.513 461 N HA 0.456 5.197 4.740 0.001 0.000 0.351 461 N C -0.049 175.381 175.510 -0.134 0.000 1.624 461 N CA -0.465 52.536 53.050 -0.082 0.000 0.712 461 N CB 1.537 39.967 38.487 -0.096 0.000 2.106 461 N HN 0.036 nan 8.380 nan 0.000 0.649 462 S N 0.429 116.033 115.700 -0.158 0.000 2.751 462 S HA 0.423 4.894 4.470 0.001 0.000 0.247 462 S C 0.166 174.571 174.600 -0.325 0.000 1.103 462 S CA -0.365 57.706 58.200 -0.214 0.000 1.090 462 S CB -0.157 62.963 63.200 -0.132 0.000 0.928 462 S HN 0.293 nan 8.310 nan 0.000 0.502 463 I N 2.068 122.365 120.570 -0.455 0.000 2.588 463 I HA 0.054 4.225 4.170 0.001 0.000 0.283 463 I C 1.534 177.257 176.117 -0.656 0.000 1.119 463 I CA -0.135 60.848 61.300 -0.528 0.000 1.419 463 I CB 1.125 38.801 38.000 -0.540 0.000 1.394 463 I HN 0.182 nan 8.210 nan 0.000 0.562 464 V N 1.255 120.972 119.914 -0.329 0.000 3.085 464 V HA 0.175 4.296 4.120 0.001 0.000 0.245 464 V C 0.704 176.931 176.094 0.221 0.000 1.114 464 V CA 0.837 63.084 62.300 -0.088 0.000 1.108 464 V CB -0.003 31.805 31.823 -0.025 0.000 0.798 464 V HN 0.828 nan 8.190 nan 0.000 0.471 465 T N -0.874 113.837 114.554 0.260 0.000 2.883 465 T HA 0.765 5.116 4.350 0.001 0.000 0.301 465 T C -1.449 173.509 174.700 0.430 0.000 1.158 465 T CA -0.528 61.805 62.100 0.389 0.000 1.007 465 T CB 2.444 71.450 68.868 0.231 0.000 1.186 465 T HN 0.512 nan 8.240 nan 0.000 0.499 466 L N 0.540 121.961 121.223 0.330 0.000 2.526 466 L HA 0.697 5.037 4.340 0.001 0.000 0.263 466 L C -1.512 175.407 176.870 0.082 0.000 0.943 466 L CA -0.491 54.481 54.840 0.219 0.000 0.859 466 L CB 2.050 44.218 42.059 0.181 0.000 1.313 466 L HN 0.857 nan 8.230 nan 0.000 0.406 467 K N 5.560 126.009 120.400 0.082 0.000 2.345 467 K HA 0.770 5.091 4.320 0.001 0.000 0.255 467 K C -1.564 175.031 176.600 -0.008 0.000 0.934 467 K CA -0.617 55.680 56.287 0.017 0.000 0.801 467 K CB 2.171 34.681 32.500 0.017 0.000 1.137 467 K HN 0.531 nan 8.250 nan 0.000 0.424 468 L N 1.317 122.492 121.223 -0.080 0.000 2.381 468 L HA 0.406 4.747 4.340 0.001 0.000 0.268 468 L C -0.153 176.662 176.870 -0.092 0.000 0.997 468 L CA -0.903 53.863 54.840 -0.123 0.000 0.818 468 L CB 2.307 44.167 42.059 -0.333 0.000 1.310 468 L HN 0.596 nan 8.230 nan 0.000 0.416 469 S N -0.101 115.524 115.700 -0.124 0.000 2.603 469 S HA 0.084 4.555 4.470 0.001 0.000 0.268 469 S C 1.158 175.666 174.600 -0.155 0.000 1.317 469 S CA -0.504 57.563 58.200 -0.221 0.000 1.012 469 S CB 1.437 64.301 63.200 -0.559 0.000 0.926 469 S HN 0.712 nan 8.310 nan 0.000 0.539 470 T N 1.441 115.917 114.554 -0.130 0.000 2.849 470 T HA -0.166 4.185 4.350 0.001 0.000 0.270 470 T C 1.132 175.786 174.700 -0.076 0.000 1.066 470 T CA 1.935 64.009 62.100 -0.044 0.000 1.130 470 T CB -0.467 68.406 68.868 0.008 0.000 0.864 470 T HN 0.873 nan 8.240 nan 0.000 0.481 471 H N 0.049 119.104 119.070 -0.025 0.000 2.505 471 H HA 0.356 4.913 4.556 0.001 0.000 0.289 471 H C 0.478 175.748 175.328 -0.096 0.000 1.052 471 H CA -0.973 55.027 56.048 -0.081 0.000 1.156 471 H CB -1.242 28.494 29.762 -0.044 0.000 1.507 471 H HN 0.564 nan 8.280 nan 0.000 0.548 472 H N -0.697 118.270 119.070 -0.173 0.000 2.836 472 H HA 0.156 4.712 4.556 0.001 0.000 0.368 472 H C 0.873 176.185 175.328 -0.026 0.000 1.164 472 H CA 0.438 56.428 56.048 -0.095 0.000 1.425 472 H CB 0.809 30.495 29.762 -0.127 0.000 1.414 472 H HN 0.280 nan 8.280 nan 0.000 0.614 473 T N 0.380 114.983 114.554 0.082 0.000 3.134 473 T HA 0.234 4.585 4.350 0.001 0.000 0.260 473 T C 0.479 175.223 174.700 0.074 0.000 1.027 473 T CA -0.613 61.497 62.100 0.016 0.000 0.913 473 T CB -0.297 68.587 68.868 0.027 0.000 1.046 473 T HN 0.404 nan 8.240 nan 0.000 0.553 474 L N 1.806 123.187 121.223 0.264 0.000 2.499 474 L HA 0.264 4.605 4.340 0.001 0.000 0.273 474 L C 1.384 178.293 176.870 0.065 0.000 1.195 474 L CA -0.269 54.645 54.840 0.124 0.000 0.882 474 L CB 0.597 42.679 42.059 0.039 0.000 1.133 474 L HN 0.046 nan 8.230 nan 0.000 0.483 475 K N 1.229 121.632 120.400 0.005 0.000 2.435 475 K HA 0.204 4.525 4.320 0.001 0.000 0.199 475 K C -0.056 176.543 176.600 -0.001 0.000 1.153 475 K CA 0.231 56.520 56.287 0.003 0.000 0.974 475 K CB 0.336 32.839 32.500 0.004 0.000 0.997 475 K HN 0.436 nan 8.250 nan 0.000 0.547 476 N N 0.866 119.550 118.700 -0.027 0.000 2.500 476 N HA 0.238 4.979 4.740 0.001 0.000 0.291 476 N C -1.975 173.486 175.510 -0.082 0.000 1.092 476 N CA -0.444 52.603 53.050 -0.004 0.000 0.890 476 N CB 1.228 39.756 38.487 0.070 0.000 1.466 476 N HN -0.073 nan 8.380 nan 0.000 0.507 477 L N 2.903 124.101 121.223 -0.042 0.000 2.409 477 L HA 0.650 4.991 4.340 0.001 0.000 0.272 477 L C -0.532 176.362 176.870 0.039 0.000 0.980 477 L CA -0.304 54.486 54.840 -0.084 0.000 0.826 477 L CB 1.809 43.767 42.059 -0.168 0.000 1.268 477 L HN 0.594 nan 8.230 nan 0.000 0.407 478 T N 2.431 117.059 114.554 0.123 0.000 2.823 478 T HA 0.653 5.004 4.350 0.001 0.000 0.279 478 T C 0.370 175.167 174.700 0.162 0.000 0.998 478 T CA -0.586 61.623 62.100 0.182 0.000 0.994 478 T CB 1.328 70.364 68.868 0.279 0.000 0.960 478 T HN 0.616 nan 8.240 nan 0.000 0.448 479 L N 1.431 122.772 121.223 0.196 0.000 3.327 479 L HA 0.238 4.579 4.340 0.001 0.000 0.299 479 L C 1.261 178.389 176.870 0.431 0.000 1.201 479 L CA -0.431 54.612 54.840 0.339 0.000 1.059 479 L CB 0.387 42.558 42.059 0.186 0.000 1.488 479 L HN 0.849 nan 8.230 nan 0.000 0.609 480 S N -1.355 114.497 115.700 0.253 0.000 2.608 480 S HA 0.190 4.660 4.470 0.001 0.000 0.261 480 S C 0.200 174.839 174.600 0.064 0.000 1.314 480 S CA -0.013 58.291 58.200 0.173 0.000 0.992 480 S CB 0.244 63.526 63.200 0.137 0.000 0.935 480 S HN 0.444 nan 8.310 nan 0.000 0.564 481 H N -0.146 118.825 119.070 -0.165 0.000 2.750 481 H HA -0.095 4.462 4.556 0.001 0.000 0.327 481 H C 0.043 175.190 175.328 -0.301 0.000 1.199 481 H CA 1.054 56.904 56.048 -0.330 0.000 1.149 481 H CB -2.010 27.274 29.762 -0.797 0.000 1.543 481 H HN 0.609 nan 8.280 nan 0.000 0.427 482 N N -0.325 118.234 118.700 -0.236 0.000 3.470 482 N HA 0.282 5.023 4.740 0.001 0.000 0.361 482 N C -0.432 174.813 175.510 -0.442 0.000 1.536 482 N CA -0.435 52.334 53.050 -0.468 0.000 0.642 482 N CB 1.089 39.007 38.487 -0.949 0.000 2.002 482 N HN 0.253 nan 8.380 nan 0.000 0.620 483 D N -0.055 119.992 120.400 -0.588 0.000 2.945 483 D HA 0.244 4.885 4.640 0.001 0.000 0.340 483 D C -1.179 175.056 176.300 -0.110 0.000 1.240 483 D CA -0.414 53.453 54.000 -0.221 0.000 0.749 483 D CB -0.208 40.505 40.800 -0.145 0.000 1.217 483 D HN 0.268 nan 8.370 nan 0.000 0.514 484 W N 1.027 122.396 121.300 0.115 0.000 2.193 484 W HA 0.172 4.833 4.660 0.001 0.000 0.338 484 W C 0.939 177.497 176.519 0.065 0.000 1.310 484 W CA -0.635 56.758 57.345 0.081 0.000 1.243 484 W CB 0.409 29.913 29.460 0.073 0.000 1.165 484 W HN 0.195 nan 8.180 nan 0.000 0.566 485 D N 1.944 122.543 120.400 0.331 0.000 2.308 485 D HA 0.110 4.750 4.640 0.001 0.000 0.251 485 D C 0.566 176.963 176.300 0.161 0.000 1.127 485 D CA -0.376 53.730 54.000 0.177 0.000 0.876 485 D CB 0.990 41.876 40.800 0.143 0.000 1.176 485 D HN 0.407 nan 8.370 nan 0.000 0.446 486 c N 3.004 121.649 118.600 0.076 0.000 2.413 486 c HA -0.124 4.446 4.570 0.001 0.000 0.276 486 c C 2.204 176.314 174.090 0.033 0.000 1.248 486 c CA 0.627 56.979 56.329 0.038 0.000 1.742 486 c CB -1.506 40.997 42.510 -0.012 0.000 2.017 486 c HN 0.776 nan 8.230 nan 0.000 0.481 487 N N 0.405 119.126 118.700 0.035 0.000 2.149 487 N HA -0.162 4.579 4.740 0.001 0.000 0.188 487 N C 1.890 177.431 175.510 0.051 0.000 1.019 487 N CA 1.510 54.580 53.050 0.034 0.000 0.857 487 N CB -0.206 38.299 38.487 0.029 0.000 0.997 487 N HN 0.422 nan 8.380 nan 0.000 0.426 488 S N 0.372 116.116 115.700 0.074 0.000 2.368 488 S HA 0.006 4.477 4.470 0.001 0.000 0.225 488 S C 1.775 176.399 174.600 0.039 0.000 1.030 488 S CA 0.781 59.028 58.200 0.078 0.000 0.999 488 S CB -0.211 63.079 63.200 0.150 0.000 0.844 488 S HN 0.220 nan 8.310 nan 0.000 0.459 489 L N 0.637 121.875 121.223 0.024 0.000 2.093 489 L HA -0.059 4.281 4.340 0.001 0.000 0.208 489 L C 2.883 179.853 176.870 0.167 0.000 1.085 489 L CA 1.229 56.077 54.840 0.014 0.000 0.755 489 L CB -0.458 41.557 42.059 -0.073 0.000 0.904 489 L HN 0.279 nan 8.230 nan 0.000 0.435 490 R N -0.101 120.471 120.500 0.121 0.000 2.081 490 R HA -0.146 4.195 4.340 0.001 0.000 0.235 490 R C 2.437 178.818 176.300 0.135 0.000 1.131 490 R CA 1.400 57.598 56.100 0.165 0.000 0.960 490 R CB -0.476 29.871 30.300 0.079 0.000 0.856 490 R HN 0.347 nan 8.270 nan 0.000 0.436 491 A N 1.241 124.106 122.820 0.076 0.000 1.902 491 A HA -0.158 4.163 4.320 0.001 0.000 0.217 491 A C 2.090 179.684 177.584 0.017 0.000 1.181 491 A CA 1.024 53.085 52.037 0.041 0.000 0.623 491 A CB -0.512 18.503 19.000 0.024 0.000 0.818 491 A HN 0.229 nan 8.150 nan 0.000 0.443 492 L N -1.260 119.967 121.223 0.006 0.000 2.013 492 L HA -0.103 4.238 4.340 0.001 0.000 0.212 492 L C 1.998 178.771 176.870 -0.163 0.000 1.073 492 L CA 1.955 56.734 54.840 -0.102 0.000 0.753 492 L CB -0.739 41.222 42.059 -0.162 0.000 0.890 492 L HN 0.376 nan 8.230 nan 0.000 0.432 493 F N -0.475 119.350 119.950 -0.208 0.000 2.771 493 F HA -0.005 4.523 4.527 0.002 0.000 0.299 493 F C 2.187 177.852 175.800 -0.225 0.000 1.177 493 F CA 0.296 58.107 58.000 -0.315 0.000 1.450 493 F CB -0.240 38.323 39.000 -0.728 0.000 1.114 493 F HN 0.054 nan 8.300 nan 0.000 0.587 494 R N -0.229 120.266 120.500 -0.008 0.000 2.189 494 R HA -0.049 4.292 4.340 0.001 0.000 0.218 494 R C 0.996 177.279 176.300 -0.028 0.000 1.074 494 R CA 0.957 57.053 56.100 -0.007 0.000 0.991 494 R CB -0.144 30.160 30.300 0.007 0.000 0.883 494 R HN 0.250 nan 8.270 nan 0.000 0.457 495 N N -0.716 117.950 118.700 -0.056 0.000 2.166 495 N HA 0.080 4.821 4.740 0.001 0.000 0.213 495 N C -0.610 174.926 175.510 0.043 0.000 1.222 495 N CA 0.176 53.225 53.050 -0.002 0.000 0.900 495 N CB 1.759 40.274 38.487 0.047 0.000 1.055 495 N HN -0.091 nan 8.380 nan 0.000 0.515 496 V N -0.179 119.640 119.914 -0.159 0.000 3.087 496 V HA 0.869 4.990 4.120 0.001 0.000 0.306 496 V C -1.534 174.300 176.094 -0.434 0.000 1.187 496 V CA -0.507 61.653 62.300 -0.234 0.000 0.999 496 V CB 2.071 33.676 31.823 -0.364 0.000 1.049 496 V HN 0.187 nan 8.190 nan 0.000 0.431 497 A N 4.989 127.646 122.820 -0.272 0.000 2.594 497 A HA 0.841 5.162 4.320 0.001 0.000 0.307 497 A C -1.061 176.507 177.584 -0.027 0.000 1.203 497 A CA -0.902 51.065 52.037 -0.116 0.000 0.644 497 A CB 1.338 20.354 19.000 0.027 0.000 1.349 497 A HN 0.763 nan 8.150 nan 0.000 0.510 498 R N 0.398 120.947 120.500 0.082 0.000 2.457 498 R HA 0.476 4.816 4.340 0.001 0.000 0.284 498 R C -1.760 174.562 176.300 0.037 0.000 1.024 498 R CA -1.224 54.914 56.100 0.064 0.000 1.025 498 R CB 0.531 30.888 30.300 0.094 0.000 1.063 498 R HN 0.559 nan 8.270 nan 0.000 0.493 499 P HA 0.144 nan 4.420 nan 0.000 0.261 499 P C 0.514 177.829 177.300 0.025 0.000 1.352 499 P CA 0.158 63.279 63.100 0.034 0.000 0.891 499 P CB 0.528 32.248 31.700 0.033 0.000 1.383 500 A N 0.699 123.522 122.820 0.005 0.000 1.865 500 A HA -0.074 4.247 4.320 0.001 0.000 0.217 500 A C 1.244 178.818 177.584 -0.017 0.000 1.191 500 A CA 1.025 53.056 52.037 -0.009 0.000 0.623 500 A CB -1.268 17.717 19.000 -0.026 0.000 0.826 500 A HN 0.136 nan 8.150 nan 0.000 0.444 501 V N 1.541 121.429 119.914 -0.043 0.000 2.450 501 V HA 0.001 4.122 4.120 0.001 0.000 0.281 501 V C 0.943 177.066 176.094 0.048 0.000 1.019 501 V CA 1.128 63.415 62.300 -0.021 0.000 1.062 501 V CB 0.692 32.498 31.823 -0.028 0.000 0.979 501 V HN 0.627 nan 8.190 nan 0.000 0.477 502 D N 2.548 122.992 120.400 0.072 0.000 2.348 502 D HA 0.007 4.647 4.640 0.001 0.000 0.211 502 D C 0.511 176.869 176.300 0.096 0.000 0.998 502 D CA 0.447 54.501 54.000 0.090 0.000 0.873 502 D CB 0.400 41.272 40.800 0.121 0.000 0.925 502 D HN 0.829 nan 8.370 nan 0.000 0.524 503 D N -0.710 119.754 120.400 0.107 0.000 2.732 503 D HA 0.672 5.313 4.640 0.001 0.000 0.292 503 D C -0.934 175.427 176.300 0.101 0.000 1.135 503 D CA -1.103 52.964 54.000 0.111 0.000 1.071 503 D CB 1.150 42.034 40.800 0.141 0.000 1.457 503 D HN -0.034 nan 8.370 nan 0.000 0.547 504 A N -0.526 122.345 122.820 0.085 0.000 2.601 504 A HA 0.506 4.827 4.320 0.001 0.000 0.291 504 A C -1.897 175.689 177.584 0.003 0.000 1.075 504 A CA -0.879 51.186 52.037 0.047 0.000 0.671 504 A CB 1.270 20.284 19.000 0.024 0.000 1.277 504 A HN 0.458 nan 8.150 nan 0.000 0.417 505 D N 0.764 121.137 120.400 -0.045 0.000 2.175 505 D HA 0.393 5.033 4.640 0.001 0.000 0.248 505 D C 0.293 176.518 176.300 -0.126 0.000 1.047 505 D CA -0.311 53.614 54.000 -0.125 0.000 0.883 505 D CB 1.717 42.438 40.800 -0.131 0.000 1.180 505 D HN 0.433 nan 8.370 nan 0.000 0.438 506 Q N 0.913 120.615 119.800 -0.164 0.000 2.226 506 Q HA 0.035 4.376 4.340 0.001 0.000 0.199 506 Q C 0.066 175.751 176.000 -0.525 0.000 0.945 506 Q CA 1.045 56.657 55.803 -0.318 0.000 0.861 506 Q CB 0.201 28.755 28.738 -0.308 0.000 0.953 506 Q HN 0.550 nan 8.270 nan 0.000 0.490 507 H N -1.967 117.077 119.070 -0.043 0.000 2.821 507 H HA 0.500 5.056 4.556 0.001 0.000 0.373 507 H C -0.954 174.341 175.328 -0.056 0.000 1.165 507 H CA -0.808 55.218 56.048 -0.036 0.000 1.154 507 H CB 1.663 31.411 29.762 -0.024 0.000 1.765 507 H HN -0.006 nan 8.280 nan 0.000 0.549 508 c N 1.497 120.154 118.600 0.095 0.000 2.707 508 c HA 0.425 4.996 4.570 0.001 0.000 0.313 508 c C -0.144 173.962 174.090 0.026 0.000 1.209 508 c CA -1.232 55.114 56.329 0.028 0.000 1.635 508 c CB 1.540 44.097 42.510 0.079 0.000 2.206 508 c HN 0.877 nan 8.230 nan 0.000 0.485 509 K N 0.958 121.329 120.400 -0.049 0.000 2.149 509 K HA 0.394 4.715 4.320 0.001 0.000 0.245 509 K C 0.683 177.350 176.600 0.112 0.000 1.024 509 K CA -0.384 55.896 56.287 -0.012 0.000 0.899 509 K CB 0.657 33.092 32.500 -0.108 0.000 1.038 509 K HN 0.533 nan 8.250 nan 0.000 0.496 510 I N 0.649 121.277 120.570 0.097 0.000 2.185 510 I HA -0.298 3.873 4.170 0.001 0.000 0.246 510 I C 1.235 177.432 176.117 0.132 0.000 1.088 510 I CA 1.511 62.868 61.300 0.096 0.000 1.347 510 I CB -0.330 37.708 38.000 0.063 0.000 1.041 510 I HN 0.615 nan 8.210 nan 0.000 0.415 511 D N -0.683 119.847 120.400 0.217 0.000 2.349 511 D HA 0.047 4.687 4.640 0.001 0.000 0.224 511 D C -0.017 176.300 176.300 0.028 0.000 1.029 511 D CA 0.592 54.666 54.000 0.123 0.000 0.879 511 D CB 0.084 40.937 40.800 0.089 0.000 0.906 511 D HN 0.318 nan 8.370 nan 0.000 0.528 512 Y N 0.250 120.553 120.300 0.005 0.000 2.587 512 Y HA 0.358 4.909 4.550 0.001 0.000 0.337 512 Y C 0.638 176.538 175.900 0.001 0.000 1.065 512 Y CA -1.105 57.000 58.100 0.008 0.000 1.126 512 Y CB 1.494 39.961 38.460 0.011 0.000 1.279 512 Y HN -0.253 nan 8.280 nan 0.000 0.489 513 Q N 0.271 120.154 119.800 0.138 0.000 2.511 513 Q HA 0.577 4.918 4.340 0.001 0.000 0.289 513 Q C -2.095 173.929 176.000 0.041 0.000 1.021 513 Q CA -1.102 54.736 55.803 0.059 0.000 0.785 513 Q CB 1.956 30.695 28.738 0.003 0.000 1.472 513 Q HN 0.628 nan 8.270 nan 0.000 0.411 514 L N 1.585 122.802 121.223 -0.010 0.000 2.319 514 L HA 0.402 4.743 4.340 0.001 0.000 0.280 514 L C -0.356 176.442 176.870 -0.119 0.000 1.099 514 L CA -0.200 54.609 54.840 -0.052 0.000 0.828 514 L CB 0.806 42.822 42.059 -0.071 0.000 1.150 514 L HN 0.705 nan 8.230 nan 0.000 0.442 515 E N 3.345 123.453 120.200 -0.154 0.000 2.220 515 E HA 0.214 4.565 4.350 0.001 0.000 0.256 515 E C -0.509 175.856 176.600 -0.392 0.000 0.881 515 E CA -0.541 55.685 56.400 -0.290 0.000 0.766 515 E CB 0.285 29.866 29.700 -0.198 0.000 1.187 515 E HN 0.441 nan 8.360 nan 0.000 0.419 516 H N 3.238 122.047 119.070 -0.436 0.000 2.626 516 H HA -0.217 4.340 4.556 0.001 0.000 0.317 516 H C 0.878 175.907 175.328 -0.499 0.000 1.140 516 H CA 1.406 57.039 56.048 -0.691 0.000 1.134 516 H CB -1.399 27.365 29.762 -1.664 0.000 1.486 516 H HN 0.979 nan 8.280 nan 0.000 0.417 517 G N -0.895 107.786 108.800 -0.198 0.000 2.159 517 G HA2 -0.288 3.673 3.960 0.001 0.000 0.256 517 G HA3 -0.288 3.673 3.960 0.001 0.000 0.256 517 G C 0.107 174.965 174.900 -0.069 0.000 0.977 517 G CA 0.363 45.400 45.100 -0.106 0.000 0.652 517 G HN 0.477 nan 8.290 nan 0.000 0.531 518 L N -0.056 121.118 121.223 -0.081 0.000 2.408 518 L HA 0.519 4.860 4.340 0.001 0.000 0.268 518 L C 0.735 177.642 176.870 0.062 0.000 0.986 518 L CA -1.289 53.552 54.840 0.002 0.000 0.820 518 L CB 2.098 44.141 42.059 -0.026 0.000 1.303 518 L HN 0.137 nan 8.230 nan 0.000 0.411 519 c N 2.031 120.708 118.600 0.129 0.000 2.653 519 c HA 0.425 4.996 4.570 0.001 0.000 0.421 519 c C 0.631 174.931 174.090 0.350 0.000 1.334 519 c CA -0.769 55.670 56.329 0.184 0.000 1.885 519 c CB -1.134 41.434 42.510 0.096 0.000 2.645 519 c HN 0.960 nan 8.230 nan 0.000 0.601 520 c N 3.035 121.839 118.600 0.341 0.000 3.288 520 c HA 0.851 5.422 4.570 0.001 0.000 0.318 520 c C -1.091 173.000 174.090 0.002 0.000 1.356 520 c CA -1.082 55.425 56.329 0.296 0.000 1.359 520 c CB 1.357 43.981 42.510 0.190 0.000 1.688 520 c HN 0.963 nan 8.230 nan 0.000 0.467 521 K N 0.982 121.237 120.400 -0.243 0.000 2.270 521 K HA 0.651 4.972 4.320 0.001 0.000 0.255 521 K C -0.731 175.753 176.600 -0.194 0.000 0.936 521 K CA -0.178 55.826 56.287 -0.472 0.000 0.809 521 K CB 1.687 33.661 32.500 -0.876 0.000 1.131 521 K HN 0.743 nan 8.250 nan 0.000 0.427 522 E N 1.451 121.558 120.200 -0.155 0.000 2.331 522 E HA 0.139 4.489 4.350 0.001 0.000 0.272 522 E C -0.687 175.868 176.600 -0.075 0.000 1.036 522 E CA -0.207 56.143 56.400 -0.084 0.000 0.864 522 E CB 1.841 31.500 29.700 -0.068 0.000 1.035 522 E HN 0.657 nan 8.360 nan 0.000 0.408 523 S N 0.000 115.675 115.700 -0.042 0.000 2.498 523 S HA 0.000 4.471 4.470 0.001 0.000 0.327 523 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 523 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 523 S HN 0.000 nan 8.310 nan 0.000 0.517