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 1ro9_1_A DATA FIRST_RESID 152 DATA SEQUENCE SISRFGVNTE NEDHLAKELE DLNKWGLNIF NVAGYSHNRP LTCIMYAIFQ DATA SEQUENCE ERDLLKTFRI SSDTFITYMM TLEDHYHSDV AYHNSLHAAD VAQSTHVLLS DATA SEQUENCE TPALDAVFTD LEILAAIFAA AIHDVDHPGV SNQFLINTNS ELALMYNDES DATA SEQUENCE VLENHHLAVG FKLLQEEHCD IFMNLTKKQR QTLRKMVIDM VLATDMSKHM DATA SEQUENCE SLLADLKTMV ETKKVTSSGV LLLDNYTDRI QVLRNMVHCA DLSNPTKSLE DATA SEQUENCE LYRQWTDRIM EEFFQQGDKE RERGMEISPM CDKHTASVEK SQVGFIDYIV DATA SEQUENCE HPLWETWADL VQPDAQDILD TLEDNRNWYQ SMIPQAPA 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 152 S HA 0.000 nan 4.470 nan 0.000 0.327 152 S C 0.000 174.742 174.600 0.237 0.000 1.055 152 S CA 0.000 58.290 58.200 0.150 0.000 1.107 152 S CB 0.000 63.234 63.200 0.057 0.000 0.593 153 I N 4.747 125.461 120.570 0.239 0.000 2.300 153 I HA -0.140 4.030 4.170 0.000 0.000 0.252 153 I C 2.359 178.617 176.117 0.235 0.000 1.119 153 I CA 2.615 64.062 61.300 0.244 0.000 1.384 153 I CB -0.142 37.929 38.000 0.118 0.000 1.062 153 I HN 0.800 nan 8.210 nan 0.000 0.426 154 S N 0.238 116.024 115.700 0.144 0.000 2.383 154 S HA -0.167 4.303 4.470 0.000 0.000 0.227 154 S C 2.231 176.865 174.600 0.057 0.000 1.026 154 S CA 0.685 58.941 58.200 0.093 0.000 0.981 154 S CB -0.360 62.873 63.200 0.055 0.000 0.818 154 S HN 0.424 nan 8.310 nan 0.000 0.472 155 R N -0.174 120.322 120.500 -0.007 0.000 2.148 155 R HA 0.075 4.415 4.340 0.000 0.000 0.227 155 R C 1.483 177.667 176.300 -0.193 0.000 1.103 155 R CA 0.876 56.886 56.100 -0.148 0.000 0.983 155 R CB -0.844 29.280 30.300 -0.292 0.000 0.874 155 R HN 0.549 nan 8.270 nan 0.000 0.451 156 F N 0.066 120.013 119.950 -0.005 0.000 2.710 156 F HA 0.159 4.686 4.527 0.000 0.000 0.298 156 F C 1.652 177.535 175.800 0.139 0.000 1.137 156 F CA 0.776 58.800 58.000 0.040 0.000 1.444 156 F CB -0.116 38.898 39.000 0.022 0.000 1.111 156 F HN 0.210 nan 8.300 nan 0.000 0.580 157 G N 0.968 109.922 108.800 0.256 0.000 2.203 157 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 157 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 157 G C 0.033 175.153 174.900 0.367 0.000 1.012 157 G CA 0.296 45.543 45.100 0.244 0.000 0.749 157 G HN 0.180 nan 8.290 nan 0.000 0.512 158 V N 1.272 121.342 119.914 0.260 0.000 2.509 158 V HA 0.493 4.613 4.120 0.000 0.000 0.284 158 V C 0.675 176.828 176.094 0.098 0.000 1.047 158 V CA -0.450 61.924 62.300 0.123 0.000 0.952 158 V CB 1.458 33.298 31.823 0.029 0.000 0.988 158 V HN 0.651 nan 8.190 nan 0.000 0.469 159 N N 2.209 120.954 118.700 0.075 0.000 2.413 159 N HA 0.163 4.903 4.740 0.000 0.000 0.266 159 N C 1.190 176.710 175.510 0.016 0.000 1.238 159 N CA -0.030 53.052 53.050 0.054 0.000 0.972 159 N CB 0.135 38.658 38.487 0.059 0.000 1.210 159 N HN 0.639 nan 8.380 nan 0.000 0.547 160 T N -3.542 111.015 114.554 0.004 0.000 2.833 160 T HA -0.202 4.149 4.350 0.000 0.000 0.269 160 T C 1.298 175.960 174.700 -0.063 0.000 1.054 160 T CA 1.492 63.576 62.100 -0.025 0.000 1.135 160 T CB -0.456 68.398 68.868 -0.024 0.000 0.869 160 T HN 0.686 nan 8.240 nan 0.000 0.466 161 E N 1.184 121.354 120.200 -0.050 0.000 2.072 161 E HA -0.138 4.212 4.350 0.000 0.000 0.191 161 E C 2.018 178.547 176.600 -0.118 0.000 0.985 161 E CA 0.979 57.320 56.400 -0.098 0.000 0.801 161 E CB -0.051 29.632 29.700 -0.028 0.000 0.750 161 E HN 0.469 nan 8.360 nan 0.000 0.452 162 N N 0.601 119.296 118.700 -0.009 0.000 2.409 162 N HA -0.132 4.608 4.740 0.000 0.000 0.179 162 N C 1.564 177.017 175.510 -0.096 0.000 1.032 162 N CA 0.652 53.709 53.050 0.011 0.000 0.898 162 N CB -0.006 38.514 38.487 0.054 0.000 0.971 162 N HN 0.358 nan 8.380 nan 0.000 0.441 163 E N 1.114 121.261 120.200 -0.089 0.000 2.106 163 E HA -0.153 4.197 4.350 0.000 0.000 0.192 163 E C 0.589 177.108 176.600 -0.134 0.000 0.984 163 E CA 1.069 57.412 56.400 -0.094 0.000 0.806 163 E CB 0.193 29.858 29.700 -0.058 0.000 0.750 163 E HN 0.134 nan 8.360 nan 0.000 0.458 164 D N -0.099 120.189 120.400 -0.186 0.000 2.144 164 D HA -0.148 4.492 4.640 0.000 0.000 0.200 164 D C 1.859 177.976 176.300 -0.305 0.000 0.978 164 D CA 0.878 54.738 54.000 -0.234 0.000 0.833 164 D CB -0.333 40.301 40.800 -0.276 0.000 0.961 164 D HN 0.338 nan 8.370 nan 0.000 0.470 165 H N 0.458 119.305 119.070 -0.371 0.000 2.321 165 H HA 0.005 4.561 4.556 0.000 0.000 0.300 165 H C 2.448 177.482 175.328 -0.491 0.000 1.087 165 H CA 0.531 56.190 56.048 -0.648 0.000 1.319 165 H CB -0.409 28.441 29.762 -1.520 0.000 1.379 165 H HN 0.147 nan 8.280 nan 0.000 0.501 166 L N 0.157 121.242 121.223 -0.232 0.000 2.042 166 L HA -0.194 4.146 4.340 0.000 0.000 0.210 166 L C 2.785 179.621 176.870 -0.057 0.000 1.076 166 L CA 1.027 55.823 54.840 -0.073 0.000 0.749 166 L CB -0.451 41.567 42.059 -0.068 0.000 0.893 166 L HN 0.225 nan 8.230 nan 0.000 0.432 167 A N -0.190 122.580 122.820 -0.083 0.000 1.908 167 A HA -0.294 4.026 4.320 0.000 0.000 0.218 167 A C 2.364 179.924 177.584 -0.039 0.000 1.181 167 A CA 2.141 54.144 52.037 -0.058 0.000 0.627 167 A CB -0.493 18.466 19.000 -0.069 0.000 0.818 167 A HN 0.370 nan 8.150 nan 0.000 0.445 168 K N -0.674 119.695 120.400 -0.052 0.000 2.057 168 K HA -0.181 4.139 4.320 0.000 0.000 0.207 168 K C 1.870 178.480 176.600 0.017 0.000 1.049 168 K CA 1.518 57.794 56.287 -0.019 0.000 0.931 168 K CB -0.124 32.363 32.500 -0.021 0.000 0.714 168 K HN 0.392 nan 8.250 nan 0.000 0.440 169 E N 0.994 121.215 120.200 0.035 0.000 2.051 169 E HA -0.164 4.186 4.350 0.000 0.000 0.192 169 E C 1.985 178.612 176.600 0.046 0.000 0.991 169 E CA 0.974 57.415 56.400 0.070 0.000 0.799 169 E CB -0.224 29.551 29.700 0.124 0.000 0.748 169 E HN 0.391 nan 8.360 nan 0.000 0.449 170 L N 1.215 122.455 121.223 0.027 0.000 2.633 170 L HA -0.093 4.247 4.340 0.000 0.000 0.235 170 L C 1.924 178.810 176.870 0.027 0.000 1.163 170 L CA 0.460 55.313 54.840 0.021 0.000 0.859 170 L CB -0.406 41.654 42.059 0.001 0.000 0.973 170 L HN 0.090 nan 8.230 nan 0.000 0.451 171 E N 0.137 120.354 120.200 0.027 0.000 2.268 171 E HA -0.172 4.179 4.350 0.000 0.000 0.195 171 E C 0.743 177.371 176.600 0.047 0.000 0.995 171 E CA 0.819 57.237 56.400 0.030 0.000 0.836 171 E CB 0.058 29.773 29.700 0.025 0.000 0.763 171 E HN 0.522 nan 8.360 nan 0.000 0.491 172 D N 0.500 120.933 120.400 0.055 0.000 2.328 172 D HA -0.017 4.623 4.640 0.000 0.000 0.221 172 D C 1.651 178.006 176.300 0.092 0.000 1.072 172 D CA -0.046 53.998 54.000 0.072 0.000 0.850 172 D CB 0.280 41.121 40.800 0.069 0.000 0.922 172 D HN 0.071 nan 8.370 nan 0.000 0.516 173 L N 1.478 122.753 121.223 0.086 0.000 2.064 173 L HA -0.221 4.119 4.340 0.000 0.000 0.216 173 L C 1.012 178.013 176.870 0.219 0.000 1.077 173 L CA 1.758 56.664 54.840 0.110 0.000 0.766 173 L CB -0.350 41.754 42.059 0.075 0.000 0.890 173 L HN -0.032 nan 8.230 nan 0.000 0.435 174 N N -0.481 118.343 118.700 0.206 0.000 2.268 174 N HA 0.092 4.833 4.740 0.000 0.000 0.204 174 N C -0.322 175.280 175.510 0.155 0.000 1.124 174 N CA 0.200 53.372 53.050 0.202 0.000 0.838 174 N CB 0.246 38.819 38.487 0.142 0.000 0.994 174 N HN 0.475 nan 8.380 nan 0.000 0.489 175 K N -0.711 119.788 120.400 0.166 0.000 2.203 175 K HA 0.182 4.502 4.320 0.000 0.000 0.251 175 K C 0.257 177.006 176.600 0.249 0.000 0.944 175 K CA -0.798 55.599 56.287 0.185 0.000 0.829 175 K CB 1.971 34.553 32.500 0.136 0.000 1.125 175 K HN 0.035 nan 8.250 nan 0.000 0.430 176 W N 1.918 123.235 121.300 0.030 0.000 2.425 176 W HA -0.079 4.581 4.660 0.000 0.000 0.277 176 W C 1.001 177.539 176.519 0.031 0.000 1.231 176 W CA 1.432 58.788 57.345 0.019 0.000 1.248 176 W CB 0.367 29.820 29.460 -0.012 0.000 1.117 176 W HN 0.888 nan 8.180 nan 0.000 0.568 177 G N 0.863 109.781 108.800 0.196 0.000 2.920 177 G HA2 -0.032 3.928 3.960 0.000 0.000 0.208 177 G HA3 -0.032 3.928 3.960 0.000 0.000 0.208 177 G C 0.359 175.298 174.900 0.066 0.000 1.159 177 G CA -0.455 44.710 45.100 0.108 0.000 0.784 177 G HN 0.100 nan 8.290 nan 0.000 0.535 178 L N 0.655 121.910 121.223 0.054 0.000 2.514 178 L HA 0.158 4.498 4.340 0.000 0.000 0.280 178 L C -0.074 176.813 176.870 0.029 0.000 1.223 178 L CA -0.140 54.725 54.840 0.041 0.000 0.864 178 L CB 0.620 42.698 42.059 0.032 0.000 1.118 178 L HN -0.001 nan 8.230 nan 0.000 0.494 179 N N 4.481 123.207 118.700 0.042 0.000 2.609 179 N HA 0.070 4.811 4.740 0.000 0.000 0.234 179 N C 0.636 176.149 175.510 0.004 0.000 1.001 179 N CA -0.313 52.774 53.050 0.061 0.000 0.926 179 N CB 0.850 39.388 38.487 0.086 0.000 1.130 179 N HN 0.774 nan 8.380 nan 0.000 0.510 180 I N 3.332 123.845 120.570 -0.095 0.000 2.614 180 I HA -0.074 4.096 4.170 0.000 0.000 0.258 180 I C 1.045 176.988 176.117 -0.291 0.000 1.189 180 I CA 1.075 62.256 61.300 -0.197 0.000 1.462 180 I CB -0.166 37.697 38.000 -0.229 0.000 1.092 180 I HN 0.396 nan 8.210 nan 0.000 0.442 181 F N 0.505 120.377 119.950 -0.130 0.000 2.146 181 F HA -0.170 4.357 4.527 0.000 0.000 0.298 181 F C 2.325 178.005 175.800 -0.200 0.000 1.096 181 F CA 1.234 59.113 58.000 -0.201 0.000 1.275 181 F CB -1.047 37.791 39.000 -0.269 0.000 1.008 181 F HN 0.134 nan 8.300 nan 0.000 0.480 182 N N 0.342 119.044 118.700 0.003 0.000 2.188 182 N HA -0.117 4.623 4.740 0.000 0.000 0.184 182 N C 2.159 177.587 175.510 -0.137 0.000 1.018 182 N CA 1.110 54.077 53.050 -0.138 0.000 0.858 182 N CB -0.798 37.689 38.487 -0.000 0.000 0.989 182 N HN 0.103 nan 8.380 nan 0.000 0.426 183 V N 1.826 121.727 119.914 -0.022 0.000 2.255 183 V HA -0.251 3.869 4.120 0.000 0.000 0.247 183 V C 2.472 178.542 176.094 -0.040 0.000 1.051 183 V CA 1.987 64.294 62.300 0.012 0.000 1.018 183 V CB -1.062 30.750 31.823 -0.018 0.000 0.641 183 V HN 0.311 nan 8.190 nan 0.000 0.445 184 A N 0.419 123.187 122.820 -0.087 0.000 1.908 184 A HA -0.133 4.187 4.320 0.000 0.000 0.218 184 A C 2.415 179.935 177.584 -0.107 0.000 1.181 184 A CA 2.011 54.000 52.037 -0.080 0.000 0.627 184 A CB -1.284 17.662 19.000 -0.090 0.000 0.818 184 A HN 0.569 nan 8.150 nan 0.000 0.445 185 G N -2.083 106.591 108.800 -0.210 0.000 2.448 185 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 185 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 185 G C 1.128 175.814 174.900 -0.357 0.000 1.127 185 G CA 1.162 46.058 45.100 -0.340 0.000 0.766 185 G HN 0.584 nan 8.290 nan 0.000 0.552 186 Y N 0.464 120.706 120.300 -0.097 0.000 2.485 186 Y HA 0.262 4.812 4.550 0.000 0.000 0.260 186 Y C 1.834 177.627 175.900 -0.180 0.000 1.173 186 Y CA -0.235 57.790 58.100 -0.126 0.000 1.252 186 Y CB 0.385 38.801 38.460 -0.073 0.000 1.123 186 Y HN 0.221 nan 8.280 nan 0.000 0.524 187 S N -1.838 113.840 115.700 -0.036 0.000 2.741 187 S HA 0.177 4.647 4.470 0.000 0.000 0.247 187 S C -0.393 174.233 174.600 0.042 0.000 1.050 187 S CA -0.372 57.803 58.200 -0.043 0.000 1.025 187 S CB -0.619 62.577 63.200 -0.005 0.000 0.897 187 S HN 0.412 nan 8.310 nan 0.000 0.508 188 H N 1.705 120.817 119.070 0.070 0.000 2.791 188 H HA -0.161 4.395 4.556 0.000 0.000 0.302 188 H C 0.563 175.910 175.328 0.032 0.000 1.198 188 H CA 0.958 57.036 56.048 0.050 0.000 1.145 188 H CB -2.081 27.721 29.762 0.066 0.000 1.385 188 H HN 0.778 nan 8.280 nan 0.000 0.409 189 N N -0.156 118.599 118.700 0.091 0.000 2.740 189 N HA -0.199 4.541 4.740 0.000 0.000 0.248 189 N C -0.505 175.034 175.510 0.049 0.000 1.062 189 N CA 0.863 53.938 53.050 0.042 0.000 0.704 189 N CB -0.228 38.278 38.487 0.031 0.000 0.968 189 N HN 0.355 nan 8.380 nan 0.000 0.547 190 R N -0.092 120.456 120.500 0.081 0.000 2.989 190 R HA 0.271 4.611 4.340 0.000 0.000 0.340 190 R C -1.682 174.668 176.300 0.083 0.000 1.205 190 R CA -1.292 54.864 56.100 0.093 0.000 1.235 190 R CB 0.559 30.966 30.300 0.178 0.000 1.394 190 R HN 0.352 nan 8.270 nan 0.000 0.598 191 P HA -0.176 nan 4.420 nan 0.000 0.216 191 P C 1.308 178.592 177.300 -0.026 0.000 1.150 191 P CA 0.675 63.759 63.100 -0.028 0.000 0.837 191 P CB 0.480 32.127 31.700 -0.089 0.000 0.786 192 L N 0.039 121.226 121.223 -0.060 0.000 2.056 192 L HA -0.049 4.291 4.340 0.000 0.000 0.207 192 L C 2.291 179.171 176.870 0.016 0.000 1.078 192 L CA 2.244 57.038 54.840 -0.075 0.000 0.749 192 L CB -1.668 40.285 42.059 -0.175 0.000 0.901 192 L HN -0.097 nan 8.230 nan 0.000 0.433 193 T N -1.432 113.157 114.554 0.059 0.000 2.770 193 T HA -0.214 4.136 4.350 0.000 0.000 0.263 193 T C 2.035 176.955 174.700 0.366 0.000 1.039 193 T CA 1.393 63.574 62.100 0.136 0.000 1.142 193 T CB -0.811 68.098 68.868 0.069 0.000 0.868 193 T HN 0.602 nan 8.240 nan 0.000 0.435 194 C N 1.072 120.586 119.300 0.357 0.000 2.413 194 C HA -0.079 4.381 4.460 0.000 0.000 0.278 194 C C 2.534 177.613 174.990 0.148 0.000 1.224 194 C CA 0.519 59.625 59.018 0.147 0.000 1.732 194 C CB -1.315 26.388 27.740 -0.062 0.000 2.050 194 C HN 0.502 nan 8.230 nan 0.000 0.463 195 I N 0.768 121.395 120.570 0.096 0.000 2.286 195 I HA -0.156 4.015 4.170 0.000 0.000 0.248 195 I C 2.399 178.602 176.117 0.143 0.000 1.115 195 I CA 1.771 63.114 61.300 0.072 0.000 1.392 195 I CB -0.402 37.608 38.000 0.016 0.000 1.065 195 I HN 0.320 nan 8.210 nan 0.000 0.418 196 M N -1.423 118.307 119.600 0.216 0.000 2.175 196 M HA -0.234 4.246 4.480 0.000 0.000 0.264 196 M C 2.325 178.916 176.300 0.485 0.000 1.063 196 M CA 1.639 57.143 55.300 0.341 0.000 1.119 196 M CB -1.297 31.471 32.600 0.279 0.000 1.377 196 M HN 0.306 nan 8.290 nan 0.000 0.415 197 Y N 1.129 121.660 120.300 0.385 0.000 2.163 197 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 197 Y C 2.437 178.433 175.900 0.160 0.000 1.136 197 Y CA 1.677 59.982 58.100 0.341 0.000 1.147 197 Y CB -0.557 38.161 38.460 0.429 0.000 0.987 197 Y HN 0.201 nan 8.280 nan 0.000 0.509 198 A N 0.291 123.199 122.820 0.146 0.000 1.908 198 A HA -0.186 4.134 4.320 0.000 0.000 0.218 198 A C 2.345 179.890 177.584 -0.066 0.000 1.181 198 A CA 2.040 54.067 52.037 -0.018 0.000 0.627 198 A CB -1.138 17.862 19.000 -0.000 0.000 0.818 198 A HN 0.544 nan 8.150 nan 0.000 0.445 199 I N -1.949 118.607 120.570 -0.023 0.000 2.179 199 I HA -0.227 3.943 4.170 0.000 0.000 0.242 199 I C 2.224 178.328 176.117 -0.022 0.000 1.088 199 I CA 1.298 62.512 61.300 -0.142 0.000 1.357 199 I CB -0.395 37.556 38.000 -0.082 0.000 1.051 199 I HN 0.267 nan 8.210 nan 0.000 0.409 200 F N 1.194 121.036 119.950 -0.180 0.000 2.171 200 F HA -0.198 4.329 4.527 0.000 0.000 0.300 200 F C 2.685 178.331 175.800 -0.256 0.000 1.090 200 F CA 1.301 59.155 58.000 -0.244 0.000 1.293 200 F CB -0.715 37.964 39.000 -0.535 0.000 1.013 200 F HN 0.120 nan 8.300 nan 0.000 0.486 201 Q N -0.440 119.261 119.800 -0.165 0.000 2.046 201 Q HA -0.225 4.115 4.340 0.000 0.000 0.200 201 Q C 2.121 178.051 176.000 -0.117 0.000 0.975 201 Q CA 1.555 57.233 55.803 -0.208 0.000 0.836 201 Q CB -0.338 28.206 28.738 -0.322 0.000 0.896 201 Q HN 0.282 nan 8.270 nan 0.000 0.428 202 E N 1.409 121.553 120.200 -0.093 0.000 2.085 202 E HA -0.179 4.171 4.350 0.000 0.000 0.194 202 E C 1.199 177.793 176.600 -0.010 0.000 0.994 202 E CA 1.401 57.780 56.400 -0.034 0.000 0.801 202 E CB 0.076 29.768 29.700 -0.013 0.000 0.743 202 E HN 0.145 nan 8.360 nan 0.000 0.453 203 R N 0.203 120.681 120.500 -0.037 0.000 2.388 203 R HA 0.078 4.419 4.340 0.000 0.000 0.247 203 R C -0.244 176.014 176.300 -0.069 0.000 0.931 203 R CA 0.567 56.647 56.100 -0.034 0.000 1.082 203 R CB 0.210 30.482 30.300 -0.047 0.000 1.135 203 R HN 0.126 nan 8.270 nan 0.000 0.525 204 D N 0.605 120.959 120.400 -0.076 0.000 2.860 204 D HA -0.227 4.413 4.640 0.000 0.000 0.229 204 D C 0.744 177.000 176.300 -0.074 0.000 1.169 204 D CA 0.767 54.724 54.000 -0.072 0.000 0.737 204 D CB -1.066 39.698 40.800 -0.060 0.000 1.080 204 D HN 0.347 nan 8.370 nan 0.000 0.424 205 L N -0.355 120.805 121.223 -0.104 0.000 2.201 205 L HA -0.117 4.223 4.340 0.000 0.000 0.212 205 L C 2.675 179.622 176.870 0.129 0.000 1.105 205 L CA 0.723 55.543 54.840 -0.033 0.000 0.775 205 L CB -0.205 41.608 42.059 -0.409 0.000 0.913 205 L HN 0.201 nan 8.230 nan 0.000 0.440 206 L N -0.478 120.790 121.223 0.075 0.000 2.056 206 L HA -0.207 4.133 4.340 0.000 0.000 0.207 206 L C 2.558 179.469 176.870 0.068 0.000 1.078 206 L CA 1.398 56.296 54.840 0.097 0.000 0.749 206 L CB -0.440 41.627 42.059 0.013 0.000 0.901 206 L HN 0.215 nan 8.230 nan 0.000 0.433 207 K N -0.457 119.947 120.400 0.006 0.000 2.001 207 K HA -0.098 4.223 4.320 0.000 0.000 0.208 207 K C 2.103 178.664 176.600 -0.065 0.000 1.048 207 K CA 1.771 58.046 56.287 -0.021 0.000 0.932 207 K CB -0.398 32.078 32.500 -0.040 0.000 0.715 207 K HN 0.168 nan 8.250 nan 0.000 0.437 208 T N 0.779 115.250 114.554 -0.138 0.000 2.699 208 T HA -0.139 4.211 4.350 0.000 0.000 0.268 208 T C 1.150 175.560 174.700 -0.484 0.000 1.036 208 T CA 1.451 63.337 62.100 -0.357 0.000 1.147 208 T CB -0.207 68.336 68.868 -0.542 0.000 0.862 208 T HN 0.087 nan 8.240 nan 0.000 0.446 209 F N 0.527 120.496 119.950 0.032 0.000 2.641 209 F HA 0.429 4.956 4.527 0.000 0.000 0.302 209 F C 0.845 176.684 175.800 0.065 0.000 1.098 209 F CA -0.672 57.364 58.000 0.061 0.000 1.318 209 F CB -0.259 38.803 39.000 0.102 0.000 1.035 209 F HN -0.119 nan 8.300 nan 0.000 0.551 210 R N 0.898 121.481 120.500 0.138 0.000 3.267 210 R HA -0.180 4.161 4.340 0.000 0.000 0.254 210 R C -0.969 175.410 176.300 0.133 0.000 0.993 210 R CA 0.287 56.450 56.100 0.106 0.000 0.670 210 R CB -2.330 28.019 30.300 0.082 0.000 1.125 210 R HN 0.282 nan 8.270 nan 0.000 0.434 211 I N 1.140 121.804 120.570 0.156 0.000 2.328 211 I HA 0.146 4.316 4.170 0.000 0.000 0.287 211 I C 1.044 177.240 176.117 0.132 0.000 1.012 211 I CA -0.582 60.812 61.300 0.155 0.000 1.195 211 I CB 1.656 39.784 38.000 0.213 0.000 1.350 211 I HN 0.231 nan 8.210 nan 0.000 0.464 212 S N 3.445 119.210 115.700 0.108 0.000 2.584 212 S HA 0.134 4.604 4.470 0.000 0.000 0.270 212 S C 1.119 175.816 174.600 0.162 0.000 1.346 212 S CA -0.567 57.694 58.200 0.101 0.000 1.018 212 S CB 1.476 64.708 63.200 0.053 0.000 0.899 212 S HN 0.603 nan 8.310 nan 0.000 0.542 213 S N 0.820 116.628 115.700 0.180 0.000 2.399 213 S HA -0.133 4.337 4.470 0.000 0.000 0.231 213 S C 1.511 176.208 174.600 0.163 0.000 1.022 213 S CA 1.560 59.923 58.200 0.272 0.000 0.983 213 S CB -0.698 62.673 63.200 0.285 0.000 0.803 213 S HN 0.938 nan 8.310 nan 0.000 0.480 214 D N 0.949 121.398 120.400 0.081 0.000 2.078 214 D HA -0.111 4.529 4.640 0.000 0.000 0.193 214 D C 1.945 178.262 176.300 0.028 0.000 0.990 214 D CA 1.949 55.960 54.000 0.018 0.000 0.827 214 D CB -0.475 40.307 40.800 -0.029 0.000 0.975 214 D HN 0.269 nan 8.370 nan 0.000 0.451 215 T N -0.432 114.149 114.554 0.044 0.000 2.684 215 T HA -0.151 4.199 4.350 0.000 0.000 0.267 215 T C 1.652 176.402 174.700 0.082 0.000 1.036 215 T CA 1.206 63.338 62.100 0.053 0.000 1.148 215 T CB -0.695 68.197 68.868 0.040 0.000 0.863 215 T HN 0.190 nan 8.240 nan 0.000 0.436 216 F N 1.604 121.552 119.950 -0.004 0.000 2.069 216 F HA -0.066 4.461 4.527 0.000 0.000 0.298 216 F C 2.074 177.862 175.800 -0.020 0.000 1.113 216 F CA 1.061 59.054 58.000 -0.011 0.000 1.214 216 F CB -0.494 38.529 39.000 0.038 0.000 0.978 216 F HN 0.079 nan 8.300 nan 0.000 0.474 217 I N -0.718 119.840 120.570 -0.020 0.000 2.286 217 I HA -0.323 3.847 4.170 0.000 0.000 0.248 217 I C 2.191 178.161 176.117 -0.245 0.000 1.115 217 I CA 1.671 62.830 61.300 -0.235 0.000 1.392 217 I CB -0.891 36.921 38.000 -0.313 0.000 1.065 217 I HN 0.174 nan 8.210 nan 0.000 0.418 218 T N 0.091 114.566 114.554 -0.132 0.000 2.674 218 T HA -0.264 4.086 4.350 0.000 0.000 0.265 218 T C 1.788 176.417 174.700 -0.118 0.000 1.039 218 T CA 1.746 63.791 62.100 -0.093 0.000 1.150 218 T CB -0.535 68.340 68.868 0.011 0.000 0.864 218 T HN 0.364 nan 8.240 nan 0.000 0.427 219 Y N 1.536 121.709 120.300 -0.212 0.000 2.114 219 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 219 Y C 2.327 178.058 175.900 -0.282 0.000 1.143 219 Y CA 1.346 59.304 58.100 -0.236 0.000 1.135 219 Y CB -0.374 37.915 38.460 -0.285 0.000 0.980 219 Y HN 0.003 nan 8.280 nan 0.000 0.499 220 M N -0.396 118.929 119.600 -0.459 0.000 2.108 220 M HA -0.261 4.219 4.480 0.000 0.000 0.261 220 M C 2.068 178.143 176.300 -0.375 0.000 1.066 220 M CA 1.612 56.610 55.300 -0.504 0.000 1.107 220 M CB -1.066 31.194 32.600 -0.567 0.000 1.356 220 M HN 0.411 nan 8.290 nan 0.000 0.406 221 M N -0.817 118.596 119.600 -0.312 0.000 2.213 221 M HA -0.115 4.365 4.480 0.000 0.000 0.263 221 M C 2.008 178.201 176.300 -0.177 0.000 1.062 221 M CA 1.410 56.577 55.300 -0.222 0.000 1.105 221 M CB -1.560 30.905 32.600 -0.225 0.000 1.385 221 M HN 0.273 nan 8.290 nan 0.000 0.417 222 T N 1.255 115.670 114.554 -0.233 0.000 2.770 222 T HA -0.085 4.265 4.350 0.000 0.000 0.263 222 T C 1.852 176.462 174.700 -0.150 0.000 1.039 222 T CA 0.960 62.963 62.100 -0.161 0.000 1.142 222 T CB -0.309 68.432 68.868 -0.212 0.000 0.868 222 T HN 0.259 nan 8.240 nan 0.000 0.435 223 L N 1.501 122.465 121.223 -0.432 0.000 1.994 223 L HA -0.051 4.289 4.340 0.000 0.000 0.208 223 L C 2.483 179.340 176.870 -0.022 0.000 1.071 223 L CA 2.037 56.656 54.840 -0.370 0.000 0.745 223 L CB -0.565 41.128 42.059 -0.610 0.000 0.892 223 L HN 0.258 nan 8.230 nan 0.000 0.431 224 E N -0.858 119.327 120.200 -0.024 0.000 2.160 224 E HA -0.305 4.045 4.350 0.000 0.000 0.195 224 E C 1.634 178.318 176.600 0.141 0.000 0.991 224 E CA 1.547 58.006 56.400 0.100 0.000 0.810 224 E CB -0.157 29.526 29.700 -0.028 0.000 0.742 224 E HN 0.610 nan 8.360 nan 0.000 0.466 225 D N -1.294 119.148 120.400 0.071 0.000 2.348 225 D HA -0.077 4.563 4.640 0.000 0.000 0.216 225 D C 0.764 177.051 176.300 -0.021 0.000 0.970 225 D CA 0.667 54.682 54.000 0.024 0.000 0.889 225 D CB 0.102 40.888 40.800 -0.023 0.000 0.912 225 D HN 0.290 nan 8.370 nan 0.000 0.524 226 H N -1.819 117.243 119.070 -0.014 0.000 2.539 226 H HA 0.189 4.746 4.556 0.000 0.000 0.269 226 H C -0.475 174.860 175.328 0.012 0.000 0.980 226 H CA 0.072 56.101 56.048 -0.032 0.000 1.152 226 H CB -0.064 29.634 29.762 -0.107 0.000 1.407 226 H HN 0.133 nan 8.280 nan 0.000 0.564 227 Y N 0.510 120.895 120.300 0.143 0.000 2.320 227 Y HA 0.147 4.697 4.550 0.000 0.000 0.324 227 Y C 0.534 176.587 175.900 0.256 0.000 1.190 227 Y CA -0.404 57.794 58.100 0.162 0.000 1.215 227 Y CB 0.670 39.152 38.460 0.036 0.000 1.221 227 Y HN 0.231 nan 8.280 nan 0.000 0.486 228 H N 1.369 120.536 119.070 0.161 0.000 2.705 228 H HA 0.088 4.644 4.556 0.000 0.000 0.291 228 H C 0.787 176.168 175.328 0.089 0.000 1.085 228 H CA 0.030 56.135 56.048 0.094 0.000 1.357 228 H CB 1.105 30.919 29.762 0.087 0.000 1.419 228 H HN 0.786 nan 8.280 nan 0.000 0.462 229 S N 1.879 117.670 115.700 0.152 0.000 2.507 229 S HA -0.165 4.306 4.470 0.000 0.000 0.235 229 S C 1.180 175.828 174.600 0.079 0.000 0.988 229 S CA 1.042 59.296 58.200 0.090 0.000 0.944 229 S CB 0.024 63.249 63.200 0.043 0.000 0.762 229 S HN 0.747 nan 8.310 nan 0.000 0.526 230 D N 0.682 121.142 120.400 0.099 0.000 2.349 230 D HA 0.100 4.740 4.640 0.000 0.000 0.214 230 D C 0.120 176.477 176.300 0.095 0.000 1.063 230 D CA -0.184 53.863 54.000 0.079 0.000 0.847 230 D CB -0.182 40.655 40.800 0.061 0.000 0.933 230 D HN 0.310 nan 8.370 nan 0.000 0.513 231 V N 1.651 121.643 119.914 0.131 0.000 2.432 231 V HA 0.350 4.470 4.120 0.000 0.000 0.271 231 V C 1.618 177.758 176.094 0.076 0.000 1.046 231 V CA -0.099 62.268 62.300 0.112 0.000 0.945 231 V CB 0.947 32.853 31.823 0.138 0.000 0.992 231 V HN 0.227 nan 8.190 nan 0.000 0.471 232 A N 4.434 127.285 122.820 0.051 0.000 1.940 232 A HA -0.197 4.123 4.320 0.000 0.000 0.219 232 A C 1.781 179.394 177.584 0.049 0.000 1.176 232 A CA 2.101 54.159 52.037 0.036 0.000 0.631 232 A CB -0.313 18.694 19.000 0.011 0.000 0.814 232 A HN 0.936 nan 8.150 nan 0.000 0.446 233 Y N -1.390 118.828 120.300 -0.136 0.000 2.576 233 Y HA 0.216 4.766 4.550 0.000 0.000 0.282 233 Y C 0.806 176.510 175.900 -0.327 0.000 1.139 233 Y CA 0.356 58.306 58.100 -0.250 0.000 1.265 233 Y CB 0.241 38.391 38.460 -0.516 0.000 1.376 233 Y HN 0.352 nan 8.280 nan 0.000 0.511 234 H N 2.123 121.110 119.070 -0.138 0.000 3.268 234 H HA 0.178 4.735 4.556 0.000 0.000 0.213 234 H C -0.662 174.652 175.328 -0.023 0.000 1.858 234 H CA -0.025 55.886 56.048 -0.229 0.000 1.386 234 H CB -1.071 28.325 29.762 -0.610 0.000 1.734 234 H HN 0.407 nan 8.280 nan 0.000 0.612 235 N N -1.720 117.003 118.700 0.038 0.000 2.906 235 N HA 0.106 4.846 4.740 0.000 0.000 0.327 235 N C 1.173 176.562 175.510 -0.201 0.000 1.344 235 N CA -0.339 52.769 53.050 0.097 0.000 0.823 235 N CB 0.375 38.894 38.487 0.053 0.000 1.351 235 N HN 0.053 nan 8.380 nan 0.000 0.604 236 S N -1.001 114.514 115.700 -0.308 0.000 2.423 236 S HA -0.128 4.342 4.470 0.000 0.000 0.231 236 S C 1.582 175.931 174.600 -0.419 0.000 1.014 236 S CA 0.530 58.336 58.200 -0.658 0.000 0.965 236 S CB -0.575 62.419 63.200 -0.344 0.000 0.785 236 S HN 0.477 nan 8.310 nan 0.000 0.495 237 L N 1.791 122.878 121.223 -0.227 0.000 2.046 237 L HA -0.035 4.305 4.340 0.000 0.000 0.208 237 L C 2.473 179.275 176.870 -0.112 0.000 1.077 237 L CA 2.306 57.055 54.840 -0.152 0.000 0.747 237 L CB -1.027 40.970 42.059 -0.104 0.000 0.896 237 L HN 0.562 nan 8.230 nan 0.000 0.432 238 H N -0.636 118.260 119.070 -0.289 0.000 2.357 238 H HA 0.010 4.566 4.556 0.000 0.000 0.301 238 H C 2.007 177.098 175.328 -0.395 0.000 1.082 238 H CA 1.566 57.313 56.048 -0.503 0.000 1.342 238 H CB -0.147 29.161 29.762 -0.757 0.000 1.389 238 H HN 0.360 nan 8.280 nan 0.000 0.511 239 A N 1.035 123.494 122.820 -0.601 0.000 1.902 239 A HA -0.037 4.283 4.320 0.000 0.000 0.217 239 A C 2.637 179.996 177.584 -0.375 0.000 1.181 239 A CA 1.739 53.449 52.037 -0.546 0.000 0.623 239 A CB -1.361 17.156 19.000 -0.805 0.000 0.818 239 A HN 0.633 nan 8.150 nan 0.000 0.443 240 A N 0.090 122.706 122.820 -0.340 0.000 1.877 240 A HA -0.200 4.120 4.320 0.000 0.000 0.216 240 A C 1.847 179.310 177.584 -0.201 0.000 1.186 240 A CA 2.205 54.116 52.037 -0.211 0.000 0.620 240 A CB -0.748 18.146 19.000 -0.177 0.000 0.822 240 A HN 0.570 nan 8.150 nan 0.000 0.443 241 D N -0.440 119.804 120.400 -0.260 0.000 2.104 241 D HA -0.133 4.508 4.640 0.000 0.000 0.194 241 D C 1.732 177.840 176.300 -0.320 0.000 0.994 241 D CA 1.744 55.576 54.000 -0.279 0.000 0.830 241 D CB -0.138 40.429 40.800 -0.389 0.000 0.959 241 D HN 0.146 nan 8.370 nan 0.000 0.452 242 V N 0.599 120.276 119.914 -0.395 0.000 2.427 242 V HA -0.146 3.974 4.120 0.000 0.000 0.248 242 V C 2.551 178.532 176.094 -0.189 0.000 1.051 242 V CA 1.609 63.709 62.300 -0.334 0.000 1.048 242 V CB -0.881 30.683 31.823 -0.431 0.000 0.666 242 V HN 0.358 nan 8.190 nan 0.000 0.456 243 A N -0.721 122.019 122.820 -0.134 0.000 1.873 243 A HA -0.251 4.069 4.320 0.000 0.000 0.215 243 A C 2.270 179.874 177.584 0.034 0.000 1.186 243 A CA 1.804 53.830 52.037 -0.019 0.000 0.616 243 A CB -0.541 18.471 19.000 0.019 0.000 0.823 243 A HN 0.476 nan 8.150 nan 0.000 0.442 244 Q N 0.209 120.007 119.800 -0.004 0.000 2.124 244 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 244 Q C 2.205 178.256 176.000 0.084 0.000 0.977 244 Q CA 1.912 57.750 55.803 0.059 0.000 0.850 244 Q CB -0.243 28.493 28.738 -0.004 0.000 0.901 244 Q HN 0.584 nan 8.270 nan 0.000 0.429 245 S N -0.050 115.615 115.700 -0.058 0.000 2.383 245 S HA -0.089 4.381 4.470 0.000 0.000 0.227 245 S C 1.931 176.619 174.600 0.148 0.000 1.026 245 S CA 1.547 59.703 58.200 -0.072 0.000 0.981 245 S CB -0.276 62.739 63.200 -0.309 0.000 0.818 245 S HN 0.456 nan 8.310 nan 0.000 0.472 246 T N 0.596 115.190 114.554 0.068 0.000 2.821 246 T HA -0.122 4.228 4.350 0.000 0.000 0.267 246 T C 1.696 176.472 174.700 0.127 0.000 1.046 246 T CA 1.625 63.763 62.100 0.063 0.000 1.139 246 T CB -0.380 68.493 68.868 0.008 0.000 0.871 246 T HN 0.606 nan 8.240 nan 0.000 0.454 247 H N 1.035 120.150 119.070 0.074 0.000 2.353 247 H HA -0.006 4.550 4.556 0.000 0.000 0.300 247 H C 1.979 177.382 175.328 0.125 0.000 1.090 247 H CA 1.460 57.560 56.048 0.086 0.000 1.327 247 H CB -0.592 29.220 29.762 0.082 0.000 1.383 247 H HN 0.131 nan 8.280 nan 0.000 0.508 248 V N 0.772 120.706 119.914 0.034 0.000 2.307 248 V HA -0.218 3.902 4.120 0.000 0.000 0.245 248 V C 2.761 178.917 176.094 0.104 0.000 1.045 248 V CA 1.750 64.076 62.300 0.044 0.000 1.024 248 V CB -0.658 31.369 31.823 0.340 0.000 0.651 248 V HN 0.413 nan 8.190 nan 0.000 0.449 249 L N -0.683 120.664 121.223 0.207 0.000 2.079 249 L HA -0.208 4.132 4.340 0.000 0.000 0.210 249 L C 2.401 179.392 176.870 0.201 0.000 1.081 249 L CA 1.437 56.401 54.840 0.205 0.000 0.752 249 L CB -0.555 41.583 42.059 0.132 0.000 0.896 249 L HN 0.319 nan 8.230 nan 0.000 0.433 250 L N -0.957 120.337 121.223 0.118 0.000 2.131 250 L HA -0.162 4.178 4.340 0.000 0.000 0.210 250 L C 2.010 178.961 176.870 0.135 0.000 1.092 250 L CA 0.874 55.792 54.840 0.130 0.000 0.759 250 L CB -0.230 41.867 42.059 0.063 0.000 0.903 250 L HN 0.137 nan 8.230 nan 0.000 0.435 251 S N -1.519 114.209 115.700 0.046 0.000 2.660 251 S HA 0.010 4.480 4.470 0.000 0.000 0.227 251 S C 0.731 175.361 174.600 0.049 0.000 0.948 251 S CA -0.057 58.159 58.200 0.026 0.000 0.948 251 S CB -0.194 62.970 63.200 -0.059 0.000 0.779 251 S HN 0.276 nan 8.310 nan 0.000 0.487 252 T N 3.314 117.927 114.554 0.099 0.000 2.888 252 T HA 0.127 4.477 4.350 0.000 0.000 0.301 252 T C -1.615 173.111 174.700 0.043 0.000 1.001 252 T CA -1.612 60.538 62.100 0.083 0.000 1.147 252 T CB 0.676 69.635 68.868 0.151 0.000 0.931 252 T HN 0.011 nan 8.240 nan 0.000 0.541 253 P HA -0.205 nan 4.420 nan 0.000 0.219 253 P C 1.274 178.559 177.300 -0.025 0.000 1.158 253 P CA 1.692 64.787 63.100 -0.008 0.000 0.895 253 P CB -0.010 31.680 31.700 -0.017 0.000 0.792 254 A N -1.514 121.281 122.820 -0.043 0.000 2.076 254 A HA -0.137 4.183 4.320 0.000 0.000 0.220 254 A C 1.891 179.425 177.584 -0.082 0.000 1.160 254 A CA 1.394 53.384 52.037 -0.080 0.000 0.653 254 A CB -1.334 17.589 19.000 -0.129 0.000 0.801 254 A HN 0.210 nan 8.150 nan 0.000 0.455 255 L N -0.764 120.439 121.223 -0.032 0.000 2.808 255 L HA 0.157 4.497 4.340 0.000 0.000 0.246 255 L C 0.098 176.947 176.870 -0.034 0.000 1.153 255 L CA -0.454 54.365 54.840 -0.034 0.000 0.956 255 L CB -0.063 42.078 42.059 0.137 0.000 1.270 255 L HN 0.233 nan 8.230 nan 0.000 0.528 256 D N 0.937 121.324 120.400 -0.022 0.000 2.525 256 D HA 0.146 4.786 4.640 0.000 0.000 0.235 256 D C 1.304 177.578 176.300 -0.045 0.000 1.137 256 D CA 1.063 55.055 54.000 -0.013 0.000 0.868 256 D CB 0.832 41.622 40.800 -0.015 0.000 1.180 256 D HN 0.278 nan 8.370 nan 0.000 0.465 257 A N 2.097 124.905 122.820 -0.021 0.000 2.910 257 A HA -0.257 4.064 4.320 0.000 0.000 0.267 257 A C 1.654 179.184 177.584 -0.090 0.000 1.310 257 A CA 1.411 53.427 52.037 -0.034 0.000 0.934 257 A CB -1.974 17.005 19.000 -0.035 0.000 1.057 257 A HN 0.441 nan 8.150 nan 0.000 0.742 258 V N -1.950 117.852 119.914 -0.187 0.000 2.407 258 V HA 0.073 4.193 4.120 0.000 0.000 0.245 258 V C 1.196 177.023 176.094 -0.444 0.000 1.041 258 V CA 1.747 63.804 62.300 -0.405 0.000 1.040 258 V CB -0.459 30.935 31.823 -0.715 0.000 0.671 258 V HN 0.519 nan 8.190 nan 0.000 0.455 259 F N 1.004 120.973 119.950 0.031 0.000 2.399 259 F HA 0.478 5.005 4.527 0.000 0.000 0.334 259 F C 1.067 176.898 175.800 0.052 0.000 1.097 259 F CA -1.022 57.006 58.000 0.046 0.000 1.076 259 F CB 0.676 39.709 39.000 0.056 0.000 1.162 259 F HN -0.016 nan 8.300 nan 0.000 0.495 260 T N -2.057 112.656 114.554 0.264 0.000 2.726 260 T HA 0.083 4.433 4.350 0.000 0.000 0.294 260 T C 0.790 175.611 174.700 0.203 0.000 1.013 260 T CA -0.641 61.569 62.100 0.183 0.000 0.996 260 T CB 0.696 69.663 68.868 0.166 0.000 1.016 260 T HN 0.518 nan 8.240 nan 0.000 0.529 261 D N -0.219 120.293 120.400 0.187 0.000 2.178 261 D HA -0.042 4.598 4.640 0.000 0.000 0.202 261 D C 1.919 178.455 176.300 0.392 0.000 0.974 261 D CA 0.576 54.725 54.000 0.249 0.000 0.841 261 D CB -0.221 40.670 40.800 0.152 0.000 0.953 261 D HN 0.381 nan 8.370 nan 0.000 0.478 262 L N 1.361 122.819 121.223 0.391 0.000 2.093 262 L HA -0.117 4.223 4.340 0.000 0.000 0.208 262 L C 1.915 178.822 176.870 0.063 0.000 1.085 262 L CA 1.624 56.579 54.840 0.192 0.000 0.755 262 L CB -0.239 41.918 42.059 0.163 0.000 0.904 262 L HN -0.076 nan 8.230 nan 0.000 0.435 263 E N -0.575 119.698 120.200 0.123 0.000 2.107 263 E HA -0.182 4.168 4.350 0.000 0.000 0.191 263 E C 2.274 178.873 176.600 -0.001 0.000 0.982 263 E CA 1.358 57.805 56.400 0.078 0.000 0.809 263 E CB -0.136 29.666 29.700 0.171 0.000 0.756 263 E HN 0.540 nan 8.360 nan 0.000 0.459 264 I N 0.801 121.401 120.570 0.049 0.000 2.252 264 I HA -0.233 3.937 4.170 0.000 0.000 0.245 264 I C 2.412 178.532 176.117 0.006 0.000 1.102 264 I CA 0.470 61.779 61.300 0.016 0.000 1.385 264 I CB -0.072 37.970 38.000 0.070 0.000 1.064 264 I HN 0.139 nan 8.210 nan 0.000 0.414 265 L N 1.228 122.450 121.223 -0.002 0.000 2.017 265 L HA -0.144 4.196 4.340 0.000 0.000 0.208 265 L C 2.579 179.496 176.870 0.077 0.000 1.073 265 L CA 2.176 56.990 54.840 -0.042 0.000 0.745 265 L CB -0.796 41.091 42.059 -0.287 0.000 0.894 265 L HN 0.175 nan 8.230 nan 0.000 0.432 266 A N -0.345 122.487 122.820 0.020 0.000 1.883 266 A HA -0.153 4.167 4.320 0.000 0.000 0.217 266 A C 2.462 180.135 177.584 0.149 0.000 1.186 266 A CA 2.104 54.195 52.037 0.090 0.000 0.624 266 A CB -1.302 17.722 19.000 0.040 0.000 0.822 266 A HN 0.606 nan 8.150 nan 0.000 0.444 267 A N -0.200 122.654 122.820 0.056 0.000 1.902 267 A HA -0.070 4.250 4.320 0.000 0.000 0.217 267 A C 2.124 179.757 177.584 0.082 0.000 1.181 267 A CA 1.573 53.622 52.037 0.020 0.000 0.623 267 A CB -0.574 18.372 19.000 -0.090 0.000 0.818 267 A HN 0.517 nan 8.150 nan 0.000 0.443 268 I N -2.129 118.529 120.570 0.147 0.000 2.353 268 I HA -0.148 4.022 4.170 0.000 0.000 0.248 268 I C 2.337 178.646 176.117 0.319 0.000 1.119 268 I CA 1.104 62.538 61.300 0.223 0.000 1.417 268 I CB -0.355 37.809 38.000 0.273 0.000 1.078 268 I HN 0.405 nan 8.210 nan 0.000 0.421 269 F N 2.253 122.342 119.950 0.232 0.000 2.075 269 F HA -0.203 4.324 4.527 0.000 0.000 0.297 269 F C 2.561 178.447 175.800 0.143 0.000 1.113 269 F CA 1.348 59.487 58.000 0.231 0.000 1.218 269 F CB -0.581 38.573 39.000 0.257 0.000 0.984 269 F HN 0.001 nan 8.300 nan 0.000 0.472 270 A N 0.722 123.615 122.820 0.122 0.000 1.884 270 A HA -0.238 4.082 4.320 0.000 0.000 0.219 270 A C 2.470 180.047 177.584 -0.010 0.000 1.197 270 A CA 2.679 54.724 52.037 0.014 0.000 0.637 270 A CB -1.754 17.297 19.000 0.085 0.000 0.827 270 A HN 0.583 nan 8.150 nan 0.000 0.450 271 A N -0.493 122.329 122.820 0.003 0.000 1.908 271 A HA 0.098 4.418 4.320 0.000 0.000 0.218 271 A C 2.524 180.164 177.584 0.093 0.000 1.181 271 A CA 2.453 54.474 52.037 -0.026 0.000 0.627 271 A CB -1.061 17.907 19.000 -0.052 0.000 0.818 271 A HN 1.223 nan 8.150 nan 0.000 0.445 272 A N 0.239 123.072 122.820 0.021 0.000 1.930 272 A HA -0.017 4.303 4.320 0.000 0.000 0.217 272 A C 2.056 179.636 177.584 -0.007 0.000 1.175 272 A CA 1.529 53.559 52.037 -0.010 0.000 0.627 272 A CB -0.650 18.356 19.000 0.010 0.000 0.815 272 A HN 1.073 nan 8.150 nan 0.000 0.443 273 I N -3.301 117.172 120.570 -0.161 0.000 3.860 273 I HA 0.045 4.215 4.170 0.000 0.000 0.319 273 I C 1.940 177.983 176.117 -0.122 0.000 1.279 273 I CA 0.763 61.949 61.300 -0.190 0.000 1.220 273 I CB -0.546 37.163 38.000 -0.486 0.000 1.027 273 I HN 0.477 nan 8.210 nan 0.000 0.428 274 H N 0.643 119.650 119.070 -0.105 0.000 2.518 274 H HA -0.140 4.416 4.556 0.000 0.000 0.294 274 H C 0.051 175.211 175.328 -0.280 0.000 1.083 274 H CA 1.515 57.513 56.048 -0.083 0.000 1.264 274 H CB -0.295 29.451 29.762 -0.026 0.000 1.370 274 H HN 0.422 nan 8.280 nan 0.000 0.560 275 D N 0.823 120.682 120.400 -0.901 0.000 2.582 275 D HA 0.115 4.755 4.640 0.000 0.000 0.246 275 D C -0.190 175.578 176.300 -0.885 0.000 1.334 275 D CA -0.290 53.038 54.000 -1.120 0.000 0.805 275 D CB 0.790 41.328 40.800 -0.437 0.000 1.087 275 D HN 0.120 nan 8.370 nan 0.000 0.499 276 V N 1.478 120.849 119.914 -0.905 0.000 2.673 276 V HA 0.007 4.127 4.120 0.000 0.000 0.303 276 V C 0.645 176.515 176.094 -0.373 0.000 1.046 276 V CA 0.785 62.412 62.300 -1.122 0.000 1.126 276 V CB 0.776 32.173 31.823 -0.709 0.000 0.934 276 V HN 0.371 nan 8.190 nan 0.000 0.487 277 D N 3.254 123.462 120.400 -0.321 0.000 2.907 277 D HA -0.220 4.420 4.640 0.000 0.000 0.226 277 D C 0.085 176.355 176.300 -0.051 0.000 1.141 277 D CA 1.235 55.250 54.000 0.026 0.000 0.779 277 D CB -1.496 39.398 40.800 0.157 0.000 1.095 277 D HN 0.883 nan 8.370 nan 0.000 0.430 278 H N 0.171 119.110 119.070 -0.219 0.000 2.848 278 H HA 0.185 4.741 4.556 0.000 0.000 0.317 278 H C -1.536 173.524 175.328 -0.446 0.000 1.046 278 H CA -0.592 55.389 56.048 -0.112 0.000 1.470 278 H CB 1.335 31.070 29.762 -0.045 0.000 1.483 278 H HN 0.116 nan 8.280 nan 0.000 0.548 279 P HA 0.061 nan 4.420 nan 0.000 0.245 279 P C 0.646 177.956 177.300 0.017 0.000 1.212 279 P CA 1.146 64.154 63.100 -0.154 0.000 0.774 279 P CB 0.427 32.063 31.700 -0.106 0.000 0.999 280 G N -0.293 108.676 108.800 0.282 0.000 2.143 280 G HA2 -0.164 3.796 3.960 0.000 0.000 0.249 280 G HA3 -0.164 3.796 3.960 0.000 0.000 0.249 280 G C 0.032 174.972 174.900 0.067 0.000 0.981 280 G CA 0.098 45.314 45.100 0.193 0.000 0.665 280 G HN 0.573 nan 8.290 nan 0.000 0.528 281 V N -2.263 117.651 119.914 -0.001 0.000 3.078 281 V HA 0.954 5.074 4.120 0.000 0.000 0.311 281 V C 0.526 176.610 176.094 -0.017 0.000 1.138 281 V CA -0.152 62.064 62.300 -0.141 0.000 1.007 281 V CB 1.508 32.978 31.823 -0.588 0.000 1.045 281 V HN 1.421 nan 8.190 nan 0.000 0.432 282 S N 1.399 117.142 115.700 0.071 0.000 2.624 282 S HA 0.280 4.751 4.470 0.000 0.000 0.263 282 S C 0.760 175.417 174.600 0.094 0.000 1.287 282 S CA -0.114 58.152 58.200 0.109 0.000 0.990 282 S CB 0.520 63.812 63.200 0.153 0.000 0.950 282 S HN 0.809 nan 8.310 nan 0.000 0.561 283 N N 0.723 119.462 118.700 0.065 0.000 2.149 283 N HA -0.143 4.598 4.740 0.000 0.000 0.188 283 N C 1.701 177.259 175.510 0.080 0.000 1.019 283 N CA 1.392 54.470 53.050 0.047 0.000 0.857 283 N CB -0.687 37.820 38.487 0.034 0.000 0.997 283 N HN 0.731 nan 8.380 nan 0.000 0.426 284 Q N 0.196 120.054 119.800 0.097 0.000 2.124 284 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 284 Q C 1.788 177.851 176.000 0.106 0.000 0.977 284 Q CA 1.044 56.897 55.803 0.083 0.000 0.850 284 Q CB -0.552 28.231 28.738 0.075 0.000 0.901 284 Q HN 0.374 nan 8.270 nan 0.000 0.429 285 F N -0.172 119.783 119.950 0.010 0.000 2.134 285 F HA -0.136 4.391 4.527 0.000 0.000 0.299 285 F C 1.515 177.313 175.800 -0.002 0.000 1.097 285 F CA 1.272 59.278 58.000 0.010 0.000 1.264 285 F CB -0.134 38.880 39.000 0.023 0.000 1.001 285 F HN 0.092 nan 8.300 nan 0.000 0.479 286 L N -0.253 121.132 121.223 0.271 0.000 2.083 286 L HA -0.218 4.123 4.340 0.000 0.000 0.209 286 L C 2.419 179.302 176.870 0.021 0.000 1.083 286 L CA 1.233 56.159 54.840 0.144 0.000 0.752 286 L CB -0.646 41.467 42.059 0.090 0.000 0.899 286 L HN 0.195 nan 8.230 nan 0.000 0.433 287 I N -0.125 120.454 120.570 0.014 0.000 2.202 287 I HA -0.243 3.927 4.170 0.000 0.000 0.242 287 I C 2.061 178.145 176.117 -0.055 0.000 1.091 287 I CA 1.035 62.328 61.300 -0.012 0.000 1.368 287 I CB -0.388 37.615 38.000 0.004 0.000 1.058 287 I HN 0.297 nan 8.210 nan 0.000 0.410 288 N N 0.451 119.095 118.700 -0.093 0.000 2.289 288 N HA -0.130 4.610 4.740 0.000 0.000 0.184 288 N C 1.662 177.059 175.510 -0.188 0.000 1.016 288 N CA 1.818 54.784 53.050 -0.140 0.000 0.872 288 N CB -0.538 37.846 38.487 -0.171 0.000 0.973 288 N HN 0.471 nan 8.380 nan 0.000 0.433 289 T N -2.694 111.717 114.554 -0.238 0.000 3.107 289 T HA 0.132 4.483 4.350 0.000 0.000 0.249 289 T C 0.238 174.873 174.700 -0.109 0.000 1.096 289 T CA -0.373 61.595 62.100 -0.219 0.000 1.012 289 T CB 0.001 68.688 68.868 -0.302 0.000 0.977 289 T HN -0.019 nan 8.240 nan 0.000 0.527 290 N N 1.367 120.019 118.700 -0.080 0.000 2.754 290 N HA -0.149 4.591 4.740 0.000 0.000 0.248 290 N C 0.002 175.490 175.510 -0.036 0.000 1.093 290 N CA 0.951 53.972 53.050 -0.049 0.000 0.699 290 N CB -1.964 36.495 38.487 -0.045 0.000 1.016 290 N HN 0.713 nan 8.380 nan 0.000 0.552 291 S N -0.133 115.550 115.700 -0.028 0.000 2.558 291 S HA -0.048 4.422 4.470 0.000 0.000 0.291 291 S C 1.513 176.098 174.600 -0.026 0.000 1.306 291 S CA 0.530 58.723 58.200 -0.012 0.000 1.056 291 S CB 0.988 64.196 63.200 0.012 0.000 0.836 291 S HN 0.409 nan 8.310 nan 0.000 0.504 292 E N 2.914 123.094 120.200 -0.033 0.000 2.153 292 E HA -0.174 4.176 4.350 0.000 0.000 0.194 292 E C 1.668 178.224 176.600 -0.074 0.000 0.988 292 E CA 1.037 57.406 56.400 -0.051 0.000 0.811 292 E CB -0.146 29.524 29.700 -0.050 0.000 0.746 292 E HN 0.694 nan 8.360 nan 0.000 0.466 293 L N 0.925 122.106 121.223 -0.071 0.000 2.056 293 L HA -0.050 4.291 4.340 0.000 0.000 0.207 293 L C 2.362 179.237 176.870 0.008 0.000 1.078 293 L CA 2.040 56.840 54.840 -0.067 0.000 0.749 293 L CB -0.853 41.144 42.059 -0.103 0.000 0.901 293 L HN 0.231 nan 8.230 nan 0.000 0.433 294 A N -1.162 121.664 122.820 0.010 0.000 1.930 294 A HA -0.152 4.168 4.320 0.000 0.000 0.217 294 A C 2.090 179.680 177.584 0.011 0.000 1.175 294 A CA 1.632 53.690 52.037 0.035 0.000 0.627 294 A CB -0.682 18.328 19.000 0.016 0.000 0.815 294 A HN 0.376 nan 8.150 nan 0.000 0.443 295 L N -1.044 120.162 121.223 -0.029 0.000 2.093 295 L HA -0.081 4.259 4.340 0.000 0.000 0.208 295 L C 2.614 179.432 176.870 -0.087 0.000 1.085 295 L CA 2.024 56.836 54.840 -0.046 0.000 0.755 295 L CB -0.673 41.356 42.059 -0.051 0.000 0.904 295 L HN 0.548 nan 8.230 nan 0.000 0.435 296 M N -1.927 117.574 119.600 -0.165 0.000 2.132 296 M HA -0.220 4.260 4.480 0.000 0.000 0.263 296 M C 1.076 177.143 176.300 -0.388 0.000 1.065 296 M CA 1.738 56.836 55.300 -0.336 0.000 1.122 296 M CB 0.038 32.309 32.600 -0.550 0.000 1.365 296 M HN 0.174 nan 8.290 nan 0.000 0.411 297 Y N 1.071 121.361 120.300 -0.016 0.000 2.571 297 Y HA 0.248 4.798 4.550 0.000 0.000 0.275 297 Y C 0.303 176.199 175.900 -0.007 0.000 1.179 297 Y CA -0.675 57.420 58.100 -0.008 0.000 1.242 297 Y CB -0.634 37.819 38.460 -0.011 0.000 1.126 297 Y HN 0.353 nan 8.280 nan 0.000 0.524 298 N N 1.353 120.102 118.700 0.081 0.000 2.714 298 N HA -0.255 4.485 4.740 0.000 0.000 0.252 298 N C -0.499 175.047 175.510 0.061 0.000 1.014 298 N CA 1.387 54.469 53.050 0.054 0.000 0.735 298 N CB -1.012 37.504 38.487 0.048 0.000 0.924 298 N HN 0.502 nan 8.380 nan 0.000 0.540 299 D N -1.980 118.460 120.400 0.066 0.000 3.067 299 D HA -0.184 4.456 4.640 0.000 0.000 0.216 299 D C -0.271 176.060 176.300 0.052 0.000 1.162 299 D CA 1.449 55.480 54.000 0.052 0.000 0.960 299 D CB -0.543 40.276 40.800 0.031 0.000 1.129 299 D HN 0.529 nan 8.370 nan 0.000 0.408 300 E N -0.027 120.213 120.200 0.067 0.000 2.134 300 E HA 0.394 4.744 4.350 0.000 0.000 0.278 300 E C 0.386 176.996 176.600 0.017 0.000 0.959 300 E CA -0.455 55.972 56.400 0.045 0.000 0.783 300 E CB 1.398 31.127 29.700 0.047 0.000 1.095 300 E HN 0.005 nan 8.360 nan 0.000 0.399 301 S N 1.192 116.893 115.700 0.002 0.000 3.477 301 S HA -0.164 4.306 4.470 0.000 0.000 0.371 301 S C 1.466 176.000 174.600 -0.110 0.000 0.965 301 S CA 0.447 58.628 58.200 -0.032 0.000 1.239 301 S CB -1.293 61.887 63.200 -0.033 0.000 0.918 301 S HN 0.446 nan 8.310 nan 0.000 0.498 302 V N 0.775 120.648 119.914 -0.068 0.000 2.219 302 V HA -0.275 3.845 4.120 0.000 0.000 0.248 302 V C 2.275 178.238 176.094 -0.218 0.000 1.053 302 V CA 2.542 64.792 62.300 -0.083 0.000 1.009 302 V CB -0.510 31.319 31.823 0.011 0.000 0.636 302 V HN 0.695 nan 8.190 nan 0.000 0.445 303 L N -0.575 120.513 121.223 -0.225 0.000 2.046 303 L HA -0.196 4.144 4.340 0.000 0.000 0.208 303 L C 2.653 179.122 176.870 -0.668 0.000 1.077 303 L CA 1.574 56.140 54.840 -0.456 0.000 0.747 303 L CB -0.635 41.184 42.059 -0.401 0.000 0.896 303 L HN 0.354 nan 8.230 nan 0.000 0.432 304 E N 0.024 120.076 120.200 -0.247 0.000 2.077 304 E HA -0.187 4.163 4.350 0.000 0.000 0.193 304 E C 1.993 178.514 176.600 -0.130 0.000 0.989 304 E CA 0.969 57.356 56.400 -0.023 0.000 0.800 304 E CB -0.229 29.509 29.700 0.063 0.000 0.746 304 E HN 0.351 nan 8.360 nan 0.000 0.452 305 N N -0.162 118.347 118.700 -0.318 0.000 2.142 305 N HA -0.171 4.570 4.740 0.000 0.000 0.186 305 N C 1.793 177.066 175.510 -0.396 0.000 1.023 305 N CA 1.186 53.951 53.050 -0.476 0.000 0.852 305 N CB -0.225 37.624 38.487 -1.063 0.000 0.998 305 N HN 0.258 nan 8.380 nan 0.000 0.424 306 H N 0.743 119.504 119.070 -0.515 0.000 2.389 306 H HA -0.033 4.523 4.556 0.000 0.000 0.299 306 H C 1.783 177.055 175.328 -0.092 0.000 1.081 306 H CA 1.644 57.573 56.048 -0.199 0.000 1.345 306 H CB -0.097 29.561 29.762 -0.173 0.000 1.393 306 H HN 0.279 nan 8.280 nan 0.000 0.520 307 H N 0.001 118.989 119.070 -0.136 0.000 2.319 307 H HA -0.112 4.444 4.556 0.000 0.000 0.299 307 H C 2.604 177.864 175.328 -0.113 0.000 1.092 307 H CA 1.494 57.431 56.048 -0.184 0.000 1.302 307 H CB -0.548 29.158 29.762 -0.093 0.000 1.373 307 H HN 0.351 nan 8.280 nan 0.000 0.497 308 L N 0.098 121.393 121.223 0.120 0.000 2.017 308 L HA -0.151 4.189 4.340 0.000 0.000 0.208 308 L C 2.856 179.907 176.870 0.302 0.000 1.073 308 L CA 1.062 56.045 54.840 0.238 0.000 0.745 308 L CB -0.509 41.683 42.059 0.223 0.000 0.894 308 L HN 0.227 nan 8.230 nan 0.000 0.432 309 A N -0.647 122.267 122.820 0.157 0.000 1.933 309 A HA -0.150 4.170 4.320 0.000 0.000 0.218 309 A C 2.283 179.943 177.584 0.126 0.000 1.175 309 A CA 1.860 54.004 52.037 0.179 0.000 0.628 309 A CB -0.731 18.398 19.000 0.215 0.000 0.814 309 A HN 0.228 nan 8.150 nan 0.000 0.444 310 V N -0.323 119.568 119.914 -0.038 0.000 2.323 310 V HA -0.095 4.025 4.120 0.000 0.000 0.244 310 V C 2.845 178.915 176.094 -0.040 0.000 1.041 310 V CA 1.688 63.926 62.300 -0.104 0.000 1.025 310 V CB -1.471 30.183 31.823 -0.282 0.000 0.656 310 V HN 0.587 nan 8.190 nan 0.000 0.451 311 G N -0.362 108.422 108.800 -0.027 0.000 2.476 311 G HA2 -0.280 3.681 3.960 0.000 0.000 0.218 311 G HA3 -0.280 3.681 3.960 0.000 0.000 0.218 311 G C 1.490 176.470 174.900 0.134 0.000 1.164 311 G CA 1.142 46.223 45.100 -0.032 0.000 0.768 311 G HN 0.454 nan 8.290 nan 0.000 0.560 312 F N 0.857 120.952 119.950 0.241 0.000 2.163 312 F HA 0.128 4.655 4.527 0.000 0.000 0.297 312 F C 2.540 178.442 175.800 0.170 0.000 1.094 312 F CA 1.396 59.552 58.000 0.260 0.000 1.290 312 F CB -0.133 38.991 39.000 0.207 0.000 1.017 312 F HN 0.050 nan 8.300 nan 0.000 0.483 313 K N 1.113 121.685 120.400 0.286 0.000 2.103 313 K HA -0.120 4.200 4.320 0.000 0.000 0.207 313 K C 1.692 178.360 176.600 0.113 0.000 1.048 313 K CA 1.403 57.789 56.287 0.165 0.000 0.930 313 K CB -0.665 31.897 32.500 0.104 0.000 0.716 313 K HN 0.279 nan 8.250 nan 0.000 0.444 314 L N 0.576 121.853 121.223 0.089 0.000 2.456 314 L HA -0.077 4.263 4.340 0.000 0.000 0.224 314 L C 1.829 178.821 176.870 0.203 0.000 1.148 314 L CA 0.394 55.260 54.840 0.044 0.000 0.825 314 L CB -0.326 41.653 42.059 -0.133 0.000 0.937 314 L HN 0.176 nan 8.230 nan 0.000 0.450 315 L N -0.778 120.582 121.223 0.230 0.000 2.291 315 L HA -0.171 4.169 4.340 0.000 0.000 0.214 315 L C 2.250 179.172 176.870 0.087 0.000 1.120 315 L CA 0.961 55.868 54.840 0.111 0.000 0.799 315 L CB -0.282 41.797 42.059 0.034 0.000 0.925 315 L HN 0.355 nan 8.230 nan 0.000 0.446 316 Q N -0.366 119.490 119.800 0.094 0.000 2.451 316 Q HA 0.021 4.361 4.340 0.000 0.000 0.206 316 Q C 0.200 176.229 176.000 0.049 0.000 0.947 316 Q CA 0.164 56.008 55.803 0.068 0.000 0.937 316 Q CB 0.200 28.979 28.738 0.068 0.000 1.025 316 Q HN 0.520 nan 8.270 nan 0.000 0.511 317 E N 1.374 121.602 120.200 0.046 0.000 2.392 317 E HA 0.020 4.370 4.350 0.000 0.000 0.256 317 E C -0.280 176.328 176.600 0.013 0.000 1.145 317 E CA -0.419 55.992 56.400 0.018 0.000 0.929 317 E CB 0.500 30.201 29.700 0.002 0.000 0.998 317 E HN -0.041 nan 8.360 nan 0.000 0.442 318 E N 0.863 121.041 120.200 -0.036 0.000 2.694 318 E HA -0.164 4.186 4.350 0.000 0.000 0.250 318 E C -0.747 175.832 176.600 -0.035 0.000 0.963 318 E CA 1.019 57.351 56.400 -0.114 0.000 0.949 318 E CB -0.547 29.014 29.700 -0.233 0.000 0.911 318 E HN 0.578 nan 8.360 nan 0.000 0.500 319 H N 1.585 120.659 119.070 0.007 0.000 2.820 319 H HA -0.236 4.320 4.556 0.000 0.000 0.295 319 H C 0.239 175.572 175.328 0.008 0.000 1.187 319 H CA 0.269 56.320 56.048 0.005 0.000 1.144 319 H CB -1.679 28.081 29.762 -0.002 0.000 1.354 319 H HN 0.486 nan 8.280 nan 0.000 0.395 320 C N -0.253 119.124 119.300 0.128 0.000 3.228 320 C HA 0.029 4.489 4.460 0.000 0.000 0.290 320 C C 1.245 176.233 174.990 -0.003 0.000 1.301 320 C CA -0.223 58.866 59.018 0.118 0.000 1.703 320 C CB 0.023 27.867 27.740 0.173 0.000 2.141 320 C HN 0.509 nan 8.230 nan 0.000 0.656 321 D N 2.286 122.670 120.400 -0.026 0.000 2.441 321 D HA 0.072 4.712 4.640 0.000 0.000 0.243 321 D C 1.303 177.478 176.300 -0.208 0.000 1.257 321 D CA -0.029 53.900 54.000 -0.119 0.000 1.027 321 D CB -0.111 40.680 40.800 -0.015 0.000 1.084 321 D HN 0.609 nan 8.370 nan 0.000 0.514 322 I N -1.149 119.125 120.570 -0.492 0.000 3.176 322 I HA -0.029 4.141 4.170 0.000 0.000 0.275 322 I C 0.474 176.353 176.117 -0.396 0.000 1.298 322 I CA 0.505 61.527 61.300 -0.463 0.000 1.445 322 I CB -0.265 37.346 38.000 -0.647 0.000 1.075 322 I HN -0.006 nan 8.210 nan 0.000 0.482 323 F N 0.597 120.454 119.950 -0.154 0.000 2.653 323 F HA 0.356 4.883 4.527 0.000 0.000 0.304 323 F C 1.962 177.738 175.800 -0.040 0.000 1.092 323 F CA -0.458 57.467 58.000 -0.124 0.000 1.279 323 F CB -0.355 38.535 39.000 -0.183 0.000 1.044 323 F HN 0.043 nan 8.300 nan 0.000 0.564 324 M N 0.567 120.229 119.600 0.104 0.000 2.108 324 M HA -0.262 4.218 4.480 0.000 0.000 0.257 324 M C 1.096 177.455 176.300 0.098 0.000 1.071 324 M CA 1.931 57.283 55.300 0.086 0.000 1.093 324 M CB -0.087 32.544 32.600 0.052 0.000 1.345 324 M HN -0.010 nan 8.290 nan 0.000 0.403 325 N N 0.569 119.339 118.700 0.117 0.000 2.322 325 N HA 0.211 4.951 4.740 0.000 0.000 0.194 325 N C -0.240 175.358 175.510 0.147 0.000 1.126 325 N CA 0.207 53.328 53.050 0.118 0.000 0.845 325 N CB 0.060 38.615 38.487 0.113 0.000 0.976 325 N HN 0.383 nan 8.380 nan 0.000 0.475 326 L N 1.050 122.371 121.223 0.163 0.000 2.418 326 L HA 0.189 4.529 4.340 0.000 0.000 0.265 326 L C 1.355 178.282 176.870 0.095 0.000 1.143 326 L CA -0.427 54.508 54.840 0.159 0.000 0.809 326 L CB 0.465 42.579 42.059 0.093 0.000 1.124 326 L HN 0.067 nan 8.230 nan 0.000 0.456 327 T N -1.783 112.820 114.554 0.081 0.000 2.748 327 T HA 0.033 4.383 4.350 0.000 0.000 0.304 327 T C 0.956 175.673 174.700 0.029 0.000 1.041 327 T CA -0.451 61.679 62.100 0.050 0.000 1.033 327 T CB 1.046 69.939 68.868 0.042 0.000 0.995 327 T HN 0.710 nan 8.240 nan 0.000 0.536 328 K N 0.218 120.630 120.400 0.019 0.000 2.097 328 K HA -0.128 4.192 4.320 0.000 0.000 0.206 328 K C 2.198 178.791 176.600 -0.011 0.000 1.049 328 K CA 1.280 57.570 56.287 0.005 0.000 0.933 328 K CB -0.183 32.320 32.500 0.005 0.000 0.717 328 K HN 0.556 nan 8.250 nan 0.000 0.442 329 K N 1.086 121.481 120.400 -0.008 0.000 2.097 329 K HA -0.108 4.213 4.320 0.000 0.000 0.205 329 K C 1.937 178.521 176.600 -0.027 0.000 1.050 329 K CA 1.552 57.828 56.287 -0.019 0.000 0.938 329 K CB 0.011 32.505 32.500 -0.011 0.000 0.718 329 K HN 0.260 nan 8.250 nan 0.000 0.442 330 Q N -0.299 119.495 119.800 -0.011 0.000 2.079 330 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 330 Q C 2.262 178.204 176.000 -0.096 0.000 0.974 330 Q CA 1.456 57.247 55.803 -0.020 0.000 0.840 330 Q CB -0.086 28.675 28.738 0.039 0.000 0.898 330 Q HN 0.252 nan 8.270 nan 0.000 0.430 331 R N 0.481 120.924 120.500 -0.095 0.000 2.073 331 R HA -0.155 4.185 4.340 0.000 0.000 0.234 331 R C 2.337 178.561 176.300 -0.127 0.000 1.134 331 R CA 1.480 57.490 56.100 -0.150 0.000 0.952 331 R CB -0.081 30.180 30.300 -0.066 0.000 0.850 331 R HN 0.335 nan 8.270 nan 0.000 0.433 332 Q N -0.679 119.071 119.800 -0.083 0.000 2.061 332 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 332 Q C 2.054 178.003 176.000 -0.084 0.000 0.984 332 Q CA 2.115 57.871 55.803 -0.079 0.000 0.846 332 Q CB -0.109 28.591 28.738 -0.064 0.000 0.902 332 Q HN 0.319 nan 8.270 nan 0.000 0.421 333 T N 1.575 116.079 114.554 -0.082 0.000 2.777 333 T HA -0.122 4.228 4.350 0.000 0.000 0.266 333 T C 1.821 176.493 174.700 -0.046 0.000 1.040 333 T CA 0.978 63.033 62.100 -0.075 0.000 1.141 333 T CB -0.251 68.579 68.868 -0.063 0.000 0.868 333 T HN 0.238 nan 8.240 nan 0.000 0.444 334 L N 0.851 122.017 121.223 -0.095 0.000 2.046 334 L HA -0.056 4.284 4.340 0.000 0.000 0.208 334 L C 2.711 179.574 176.870 -0.012 0.000 1.077 334 L CA 1.578 56.348 54.840 -0.117 0.000 0.747 334 L CB -0.261 41.584 42.059 -0.357 0.000 0.896 334 L HN 0.091 nan 8.230 nan 0.000 0.432 335 R N 0.205 120.690 120.500 -0.025 0.000 2.080 335 R HA -0.277 4.063 4.340 0.000 0.000 0.236 335 R C 2.474 178.799 176.300 0.042 0.000 1.137 335 R CA 2.278 58.399 56.100 0.036 0.000 0.943 335 R CB -0.346 29.854 30.300 -0.166 0.000 0.846 335 R HN 0.371 nan 8.270 nan 0.000 0.431 336 K N 0.175 120.577 120.400 0.003 0.000 2.020 336 K HA -0.203 4.117 4.320 0.000 0.000 0.212 336 K C 2.154 178.822 176.600 0.113 0.000 1.050 336 K CA 2.261 58.569 56.287 0.035 0.000 0.929 336 K CB -0.125 32.378 32.500 0.006 0.000 0.714 336 K HN 0.241 nan 8.250 nan 0.000 0.443 337 M N 0.319 120.004 119.600 0.142 0.000 2.117 337 M HA -0.155 4.325 4.480 0.000 0.000 0.262 337 M C 2.194 178.588 176.300 0.157 0.000 1.065 337 M CA 1.223 56.626 55.300 0.172 0.000 1.114 337 M CB -0.123 32.578 32.600 0.168 0.000 1.361 337 M HN 0.019 nan 8.290 nan 0.000 0.408 338 V N 0.777 120.816 119.914 0.208 0.000 2.307 338 V HA -0.252 3.868 4.120 0.000 0.000 0.245 338 V C 2.235 178.484 176.094 0.258 0.000 1.045 338 V CA 1.689 64.159 62.300 0.283 0.000 1.024 338 V CB -0.542 31.585 31.823 0.506 0.000 0.651 338 V HN 0.425 nan 8.190 nan 0.000 0.449 339 I N 0.223 120.937 120.570 0.241 0.000 2.208 339 I HA -0.260 3.910 4.170 0.000 0.000 0.245 339 I C 2.510 178.697 176.117 0.118 0.000 1.097 339 I CA 1.989 63.389 61.300 0.167 0.000 1.363 339 I CB -0.487 37.560 38.000 0.078 0.000 1.051 339 I HN 0.417 nan 8.210 nan 0.000 0.413 340 D N 1.090 121.554 120.400 0.107 0.000 2.104 340 D HA -0.208 4.432 4.640 0.000 0.000 0.194 340 D C 2.301 178.639 176.300 0.065 0.000 0.994 340 D CA 1.706 55.754 54.000 0.080 0.000 0.830 340 D CB -0.013 40.841 40.800 0.090 0.000 0.959 340 D HN 0.259 nan 8.370 nan 0.000 0.452 341 M N -0.181 119.464 119.600 0.074 0.000 2.175 341 M HA -0.119 4.361 4.480 0.000 0.000 0.264 341 M C 2.389 178.729 176.300 0.066 0.000 1.063 341 M CA 0.700 56.031 55.300 0.050 0.000 1.119 341 M CB 0.072 32.697 32.600 0.041 0.000 1.377 341 M HN -0.073 nan 8.290 nan 0.000 0.415 342 V N 0.538 120.516 119.914 0.107 0.000 2.488 342 V HA -0.184 3.936 4.120 0.000 0.000 0.246 342 V C 2.227 178.398 176.094 0.127 0.000 1.046 342 V CA 1.275 63.659 62.300 0.140 0.000 1.053 342 V CB -0.542 31.386 31.823 0.175 0.000 0.679 342 V HN 0.457 nan 8.190 nan 0.000 0.458 343 L N 0.426 121.704 121.223 0.091 0.000 2.191 343 L HA -0.127 4.214 4.340 0.000 0.000 0.212 343 L C 2.558 179.456 176.870 0.047 0.000 1.103 343 L CA 1.377 56.255 54.840 0.062 0.000 0.769 343 L CB -0.688 41.395 42.059 0.041 0.000 0.908 343 L HN 0.376 nan 8.230 nan 0.000 0.438 344 A N -0.179 122.659 122.820 0.030 0.000 2.168 344 A HA -0.121 4.199 4.320 0.000 0.000 0.215 344 A C 2.222 179.785 177.584 -0.034 0.000 1.152 344 A CA 1.544 53.563 52.037 -0.029 0.000 0.716 344 A CB -0.698 18.273 19.000 -0.048 0.000 0.794 344 A HN 0.517 nan 8.150 nan 0.000 0.465 345 T N -2.641 111.962 114.554 0.082 0.000 3.113 345 T HA 0.007 4.357 4.350 0.000 0.000 0.256 345 T C 0.528 175.354 174.700 0.210 0.000 1.131 345 T CA 0.367 62.581 62.100 0.191 0.000 1.074 345 T CB -0.335 68.695 68.868 0.270 0.000 0.944 345 T HN 0.301 nan 8.240 nan 0.000 0.516 346 D N 1.625 122.106 120.400 0.136 0.000 2.363 346 D HA 0.047 4.687 4.640 0.000 0.000 0.263 346 D C 1.206 177.588 176.300 0.136 0.000 1.258 346 D CA -0.302 53.778 54.000 0.133 0.000 0.907 346 D CB 0.658 41.507 40.800 0.083 0.000 1.107 346 D HN -0.018 nan 8.370 nan 0.000 0.495 347 M N 2.548 122.263 119.600 0.193 0.000 2.426 347 M HA -0.175 4.306 4.480 0.000 0.000 0.261 347 M C 1.899 178.309 176.300 0.182 0.000 1.068 347 M CA 0.874 56.308 55.300 0.223 0.000 1.066 347 M CB -1.176 31.558 32.600 0.223 0.000 1.399 347 M HN 0.478 nan 8.290 nan 0.000 0.449 348 S N -0.891 114.886 115.700 0.130 0.000 2.561 348 S HA -0.012 4.459 4.470 0.000 0.000 0.225 348 S C 1.403 176.054 174.600 0.085 0.000 0.977 348 S CA 0.412 58.675 58.200 0.104 0.000 0.926 348 S CB -0.008 63.238 63.200 0.077 0.000 0.769 348 S HN 0.314 nan 8.310 nan 0.000 0.533 349 K N 0.297 120.739 120.400 0.070 0.000 2.358 349 K HA 0.198 4.518 4.320 0.000 0.000 0.200 349 K C 1.215 177.810 176.600 -0.008 0.000 1.030 349 K CA 0.265 56.561 56.287 0.015 0.000 1.097 349 K CB -0.459 32.026 32.500 -0.025 0.000 0.862 349 K HN 0.575 nan 8.250 nan 0.000 0.534 350 H N 2.288 121.338 119.070 -0.033 0.000 2.252 350 H HA -0.122 4.434 4.556 0.000 0.000 0.292 350 H C 1.888 177.230 175.328 0.024 0.000 1.082 350 H CA 2.351 58.399 56.048 -0.001 0.000 1.229 350 H CB 0.124 29.983 29.762 0.162 0.000 1.353 350 H HN -0.115 nan 8.280 nan 0.000 0.488 351 M N 0.274 119.859 119.600 -0.025 0.000 2.089 351 M HA -0.211 4.269 4.480 0.000 0.000 0.257 351 M C 2.666 178.904 176.300 -0.104 0.000 1.071 351 M CA 2.048 57.302 55.300 -0.077 0.000 1.096 351 M CB -1.590 31.038 32.600 0.047 0.000 1.330 351 M HN 0.588 nan 8.290 nan 0.000 0.403 352 S N -0.097 115.564 115.700 -0.064 0.000 2.423 352 S HA -0.052 4.419 4.470 0.000 0.000 0.231 352 S C 2.073 176.620 174.600 -0.087 0.000 1.014 352 S CA 0.756 58.922 58.200 -0.057 0.000 0.965 352 S CB -0.683 62.498 63.200 -0.031 0.000 0.785 352 S HN 0.489 nan 8.310 nan 0.000 0.495 353 L N 0.027 121.167 121.223 -0.138 0.000 2.027 353 L HA 0.014 4.354 4.340 0.000 0.000 0.206 353 L C 2.638 179.429 176.870 -0.131 0.000 1.074 353 L CA 1.113 55.866 54.840 -0.145 0.000 0.745 353 L CB -0.540 41.383 42.059 -0.228 0.000 0.898 353 L HN 0.353 nan 8.230 nan 0.000 0.433 354 L N 0.163 121.259 121.223 -0.211 0.000 2.046 354 L HA -0.126 4.214 4.340 0.000 0.000 0.208 354 L C 2.618 179.436 176.870 -0.086 0.000 1.077 354 L CA 2.026 56.767 54.840 -0.166 0.000 0.747 354 L CB -0.803 41.093 42.059 -0.272 0.000 0.896 354 L HN 0.140 nan 8.230 nan 0.000 0.432 355 A N -0.460 122.312 122.820 -0.080 0.000 1.851 355 A HA -0.279 4.041 4.320 0.000 0.000 0.216 355 A C 1.996 179.560 177.584 -0.033 0.000 1.195 355 A CA 2.182 54.194 52.037 -0.042 0.000 0.622 355 A CB -1.168 17.813 19.000 -0.032 0.000 0.831 355 A HN 0.531 nan 8.150 nan 0.000 0.444 356 D N -0.741 119.636 120.400 -0.038 0.000 2.149 356 D HA -0.129 4.511 4.640 0.000 0.000 0.198 356 D C 1.767 178.052 176.300 -0.025 0.000 0.990 356 D CA 1.206 55.188 54.000 -0.029 0.000 0.839 356 D CB -0.267 40.515 40.800 -0.030 0.000 0.948 356 D HN 0.333 nan 8.370 nan 0.000 0.460 357 L N 0.861 122.069 121.223 -0.026 0.000 2.046 357 L HA -0.148 4.192 4.340 0.000 0.000 0.208 357 L C 1.727 178.587 176.870 -0.018 0.000 1.077 357 L CA 1.799 56.633 54.840 -0.011 0.000 0.747 357 L CB -0.231 41.832 42.059 0.006 0.000 0.896 357 L HN -0.115 nan 8.230 nan 0.000 0.432 358 K N -1.250 119.138 120.400 -0.019 0.000 2.001 358 K HA -0.121 4.199 4.320 0.000 0.000 0.208 358 K C 1.853 178.441 176.600 -0.020 0.000 1.048 358 K CA 1.908 58.184 56.287 -0.018 0.000 0.932 358 K CB -0.574 31.920 32.500 -0.010 0.000 0.715 358 K HN 0.320 nan 8.250 nan 0.000 0.437 359 T N 1.647 116.190 114.554 -0.018 0.000 2.802 359 T HA -0.216 4.134 4.350 0.000 0.000 0.269 359 T C 1.604 176.291 174.700 -0.022 0.000 1.062 359 T CA 1.509 63.599 62.100 -0.017 0.000 1.133 359 T CB -0.098 68.761 68.868 -0.015 0.000 0.852 359 T HN 0.292 nan 8.240 nan 0.000 0.485 360 M N 0.363 119.947 119.600 -0.026 0.000 2.357 360 M HA 0.050 4.530 4.480 0.000 0.000 0.266 360 M C 1.853 178.126 176.300 -0.045 0.000 1.095 360 M CA 0.911 56.191 55.300 -0.033 0.000 1.156 360 M CB 0.128 32.708 32.600 -0.033 0.000 1.365 360 M HN 0.029 nan 8.290 nan 0.000 0.447 361 V N 1.298 121.183 119.914 -0.048 0.000 3.026 361 V HA -0.198 3.922 4.120 0.000 0.000 0.265 361 V C 1.786 177.851 176.094 -0.049 0.000 1.121 361 V CA 1.601 63.864 62.300 -0.062 0.000 1.142 361 V CB -1.016 30.770 31.823 -0.062 0.000 0.730 361 V HN 0.539 nan 8.190 nan 0.000 0.503 362 E N 0.694 120.872 120.200 -0.037 0.000 2.033 362 E HA -0.131 4.219 4.350 0.000 0.000 0.189 362 E C 2.169 178.750 176.600 -0.031 0.000 0.979 362 E CA 1.646 58.028 56.400 -0.029 0.000 0.802 362 E CB -0.281 29.406 29.700 -0.021 0.000 0.763 362 E HN 0.733 nan 8.360 nan 0.000 0.449 363 T N -0.154 114.380 114.554 -0.032 0.000 3.194 363 T HA 0.038 4.388 4.350 0.000 0.000 0.251 363 T C 0.666 175.342 174.700 -0.041 0.000 1.132 363 T CA -0.233 61.848 62.100 -0.032 0.000 1.028 363 T CB -0.169 68.683 68.868 -0.027 0.000 0.976 363 T HN -0.079 nan 8.240 nan 0.000 0.535 364 K N 2.033 122.402 120.400 -0.050 0.000 2.530 364 K HA -0.017 4.304 4.320 0.000 0.000 0.280 364 K C -0.514 176.049 176.600 -0.061 0.000 1.004 364 K CA 0.586 56.834 56.287 -0.065 0.000 1.071 364 K CB 0.292 32.747 32.500 -0.076 0.000 0.876 364 K HN 0.373 nan 8.250 nan 0.000 0.487 365 K N 3.108 123.468 120.400 -0.067 0.000 2.318 365 K HA 0.422 4.742 4.320 0.000 0.000 0.249 365 K C -0.679 175.878 176.600 -0.072 0.000 0.942 365 K CA -1.036 55.215 56.287 -0.061 0.000 0.808 365 K CB 2.091 34.559 32.500 -0.054 0.000 1.189 365 K HN 0.490 nan 8.250 nan 0.000 0.428 366 V N -2.307 117.569 119.914 -0.064 0.000 3.119 366 V HA 0.648 4.768 4.120 0.000 0.000 0.311 366 V C -0.169 175.891 176.094 -0.057 0.000 1.259 366 V CA -0.777 61.483 62.300 -0.067 0.000 1.067 366 V CB 1.475 33.258 31.823 -0.066 0.000 1.123 366 V HN 0.957 nan 8.190 nan 0.000 0.463 367 T N -2.091 112.429 114.554 -0.056 0.000 2.922 367 T HA 0.437 4.787 4.350 0.000 0.000 0.281 367 T C 1.267 175.942 174.700 -0.040 0.000 1.005 367 T CA 0.211 62.283 62.100 -0.047 0.000 0.982 367 T CB 1.105 69.945 68.868 -0.048 0.000 1.158 367 T HN 1.613 nan 8.240 nan 0.000 0.566 368 S N 0.573 116.253 115.700 -0.034 0.000 2.400 368 S HA -0.155 4.315 4.470 0.000 0.000 0.232 368 S C 2.014 176.596 174.600 -0.030 0.000 1.025 368 S CA 1.327 59.509 58.200 -0.030 0.000 0.993 368 S CB -1.146 62.039 63.200 -0.026 0.000 0.808 368 S HN 0.990 nan 8.310 nan 0.000 0.478 369 S N 0.072 115.752 115.700 -0.033 0.000 2.558 369 S HA 0.507 4.977 4.470 0.000 0.000 0.217 369 S C 1.606 176.183 174.600 -0.038 0.000 0.975 369 S CA 0.429 58.609 58.200 -0.033 0.000 0.912 369 S CB -0.133 63.048 63.200 -0.032 0.000 0.776 369 S HN 1.314 nan 8.310 nan 0.000 0.526 370 G N 0.432 109.205 108.800 -0.044 0.000 2.213 370 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 370 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 370 G C 0.053 174.915 174.900 -0.064 0.000 0.992 370 G CA -0.190 44.879 45.100 -0.052 0.000 0.632 370 G HN 0.617 nan 8.290 nan 0.000 0.511 371 V N 3.031 122.907 119.914 -0.063 0.000 2.599 371 V HA 0.273 4.394 4.120 0.000 0.000 0.300 371 V C 1.608 177.646 176.094 -0.092 0.000 1.034 371 V CA 0.053 62.307 62.300 -0.077 0.000 1.115 371 V CB 0.952 32.733 31.823 -0.070 0.000 0.934 371 V HN 0.401 nan 8.190 nan 0.000 0.485 372 L N 5.459 126.614 121.223 -0.115 0.000 2.499 372 L HA 0.167 4.508 4.340 0.000 0.000 0.281 372 L C -0.043 176.749 176.870 -0.130 0.000 1.234 372 L CA 0.208 54.971 54.840 -0.129 0.000 0.839 372 L CB 0.090 42.053 42.059 -0.160 0.000 1.104 372 L HN 0.453 nan 8.230 nan 0.000 0.500 373 L N 4.732 125.885 121.223 -0.115 0.000 2.316 373 L HA 0.452 4.792 4.340 0.000 0.000 0.280 373 L C -0.758 176.047 176.870 -0.107 0.000 1.006 373 L CA -0.206 54.571 54.840 -0.106 0.000 0.836 373 L CB 1.186 43.199 42.059 -0.077 0.000 1.221 373 L HN 0.462 nan 8.230 nan 0.000 0.418 374 L N 3.346 124.491 121.223 -0.131 0.000 2.417 374 L HA 0.267 4.607 4.340 0.000 0.000 0.259 374 L C 0.137 176.954 176.870 -0.088 0.000 1.023 374 L CA -0.438 54.334 54.840 -0.114 0.000 0.901 374 L CB 1.331 43.293 42.059 -0.163 0.000 1.227 374 L HN 0.562 nan 8.230 nan 0.000 0.454 375 D N -0.179 120.191 120.400 -0.051 0.000 2.271 375 D HA -0.068 4.572 4.640 0.000 0.000 0.206 375 D C 0.517 176.822 176.300 0.007 0.000 0.967 375 D CA 0.256 54.240 54.000 -0.026 0.000 0.867 375 D CB 0.151 40.938 40.800 -0.021 0.000 0.960 375 D HN 0.564 nan 8.370 nan 0.000 0.509 376 N N -1.582 117.127 118.700 0.015 0.000 2.430 376 N HA 0.124 4.864 4.740 0.000 0.000 0.298 376 N C 0.339 175.898 175.510 0.083 0.000 1.130 376 N CA -1.015 52.070 53.050 0.058 0.000 0.894 376 N CB 0.998 39.515 38.487 0.050 0.000 1.209 376 N HN -0.094 nan 8.380 nan 0.000 0.503 377 Y N 1.447 121.765 120.300 0.029 0.000 2.040 377 Y HA -0.323 4.227 4.550 0.000 0.000 0.275 377 Y C 2.449 178.381 175.900 0.053 0.000 1.171 377 Y CA 3.043 61.171 58.100 0.047 0.000 1.123 377 Y CB -1.032 37.451 38.460 0.038 0.000 0.963 377 Y HN 0.792 nan 8.280 nan 0.000 0.493 378 T N -1.969 112.536 114.554 -0.081 0.000 2.685 378 T HA -0.277 4.073 4.350 0.000 0.000 0.268 378 T C 1.632 176.230 174.700 -0.171 0.000 1.034 378 T CA 1.906 63.912 62.100 -0.157 0.000 1.149 378 T CB -0.711 68.163 68.868 0.010 0.000 0.860 378 T HN 0.433 nan 8.240 nan 0.000 0.449 379 D N 0.989 121.333 120.400 -0.094 0.000 2.123 379 D HA 0.004 4.644 4.640 0.000 0.000 0.200 379 D C 2.593 178.866 176.300 -0.045 0.000 0.976 379 D CA 0.835 54.798 54.000 -0.061 0.000 0.831 379 D CB -0.236 40.540 40.800 -0.040 0.000 0.974 379 D HN 0.491 nan 8.370 nan 0.000 0.469 380 R N 0.209 120.679 120.500 -0.049 0.000 2.073 380 R HA -0.091 4.249 4.340 0.000 0.000 0.234 380 R C 2.356 178.699 176.300 0.071 0.000 1.134 380 R CA 0.594 56.759 56.100 0.109 0.000 0.952 380 R CB -0.472 29.924 30.300 0.160 0.000 0.850 380 R HN 0.146 nan 8.270 nan 0.000 0.433 381 I N 1.603 122.034 120.570 -0.231 0.000 2.286 381 I HA -0.286 3.884 4.170 0.000 0.000 0.248 381 I C 2.462 178.516 176.117 -0.106 0.000 1.115 381 I CA 1.566 62.719 61.300 -0.246 0.000 1.392 381 I CB -0.352 37.318 38.000 -0.550 0.000 1.065 381 I HN 0.169 nan 8.210 nan 0.000 0.418 382 Q N -0.321 119.423 119.800 -0.093 0.000 2.124 382 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 382 Q C 2.095 178.119 176.000 0.040 0.000 0.977 382 Q CA 2.164 57.949 55.803 -0.030 0.000 0.850 382 Q CB -0.029 28.691 28.738 -0.031 0.000 0.901 382 Q HN 0.446 nan 8.270 nan 0.000 0.429 383 V N 0.777 120.749 119.914 0.096 0.000 2.453 383 V HA -0.232 3.888 4.120 0.000 0.000 0.247 383 V C 2.265 178.485 176.094 0.211 0.000 1.048 383 V CA 1.287 63.717 62.300 0.217 0.000 1.049 383 V CB -0.424 31.585 31.823 0.310 0.000 0.672 383 V HN 0.390 nan 8.190 nan 0.000 0.457 384 L N 0.438 121.709 121.223 0.080 0.000 2.017 384 L HA -0.195 4.145 4.340 0.000 0.000 0.208 384 L C 2.863 179.708 176.870 -0.042 0.000 1.073 384 L CA 2.249 57.045 54.840 -0.074 0.000 0.745 384 L CB -0.736 41.224 42.059 -0.165 0.000 0.894 384 L HN 0.417 nan 8.230 nan 0.000 0.432 385 R N -0.025 120.463 120.500 -0.019 0.000 2.105 385 R HA -0.154 4.187 4.340 0.000 0.000 0.239 385 R C 1.847 178.140 176.300 -0.012 0.000 1.135 385 R CA 1.767 57.855 56.100 -0.019 0.000 0.967 385 R CB -0.650 29.638 30.300 -0.020 0.000 0.861 385 R HN 0.384 nan 8.270 nan 0.000 0.442 386 N N 0.607 119.318 118.700 0.019 0.000 2.270 386 N HA -0.135 4.605 4.740 0.000 0.000 0.181 386 N C 1.791 177.222 175.510 -0.131 0.000 1.016 386 N CA 1.476 54.543 53.050 0.029 0.000 0.870 386 N CB -0.106 38.455 38.487 0.122 0.000 0.979 386 N HN 0.356 nan 8.380 nan 0.000 0.431 387 M N 0.914 120.411 119.600 -0.173 0.000 2.086 387 M HA -0.135 4.345 4.480 0.000 0.000 0.261 387 M C 1.800 177.887 176.300 -0.355 0.000 1.067 387 M CA 1.407 56.415 55.300 -0.487 0.000 1.116 387 M CB 0.033 32.494 32.600 -0.231 0.000 1.348 387 M HN -0.143 nan 8.290 nan 0.000 0.407 388 V N -0.162 119.639 119.914 -0.188 0.000 2.427 388 V HA -0.278 3.842 4.120 0.000 0.000 0.248 388 V C 2.346 178.357 176.094 -0.138 0.000 1.051 388 V CA 2.258 64.462 62.300 -0.161 0.000 1.048 388 V CB -1.269 30.484 31.823 -0.116 0.000 0.666 388 V HN 0.600 nan 8.190 nan 0.000 0.456 389 H N -0.350 118.604 119.070 -0.194 0.000 2.353 389 H HA -0.175 4.381 4.556 0.000 0.000 0.300 389 H C 2.260 177.472 175.328 -0.193 0.000 1.090 389 H CA 2.201 58.167 56.048 -0.137 0.000 1.327 389 H CB -0.600 29.112 29.762 -0.083 0.000 1.383 389 H HN 0.410 nan 8.280 nan 0.000 0.508 390 C N 0.351 119.398 119.300 -0.422 0.000 2.429 390 C HA -0.010 4.450 4.460 0.000 0.000 0.277 390 C C 3.112 177.982 174.990 -0.201 0.000 1.262 390 C CA 1.006 59.605 59.018 -0.699 0.000 1.733 390 C CB -1.337 25.545 27.740 -1.431 0.000 2.010 390 C HN 0.776 nan 8.230 nan 0.000 0.483 391 A N 0.357 123.083 122.820 -0.156 0.000 1.902 391 A HA -0.235 4.085 4.320 0.000 0.000 0.217 391 A C 1.878 179.414 177.584 -0.079 0.000 1.181 391 A CA 2.285 54.309 52.037 -0.022 0.000 0.623 391 A CB -0.710 18.228 19.000 -0.104 0.000 0.818 391 A HN 0.558 nan 8.150 nan 0.000 0.443 392 D N -0.293 120.030 120.400 -0.129 0.000 2.178 392 D HA -0.071 4.569 4.640 0.000 0.000 0.201 392 D C 1.088 177.425 176.300 0.061 0.000 0.980 392 D CA 0.882 54.856 54.000 -0.044 0.000 0.842 392 D CB -0.129 40.649 40.800 -0.037 0.000 0.948 392 D HN 0.395 nan 8.370 nan 0.000 0.472 393 L N 0.426 121.652 121.223 0.005 0.000 2.978 393 L HA 0.208 4.548 4.340 0.000 0.000 0.239 393 L C 1.317 178.361 176.870 0.289 0.000 1.293 393 L CA -0.047 54.853 54.840 0.101 0.000 1.085 393 L CB 0.227 42.240 42.059 -0.076 0.000 1.432 393 L HN 0.009 nan 8.230 nan 0.000 0.512 394 S N -3.142 112.680 115.700 0.204 0.000 2.535 394 S HA -0.009 4.461 4.470 0.000 0.000 0.214 394 S C 1.227 175.779 174.600 -0.080 0.000 0.980 394 S CA -0.132 58.182 58.200 0.190 0.000 0.907 394 S CB -0.226 63.067 63.200 0.155 0.000 0.790 394 S HN 0.509 nan 8.310 nan 0.000 0.510 395 N N 3.074 121.709 118.700 -0.108 0.000 2.060 395 N HA -0.095 4.645 4.740 0.000 0.000 0.195 395 N C -1.312 174.076 175.510 -0.204 0.000 1.028 395 N CA 1.684 54.678 53.050 -0.094 0.000 0.861 395 N CB -1.006 37.536 38.487 0.091 0.000 1.029 395 N HN 0.436 nan 8.380 nan 0.000 0.428 396 P HA -0.062 nan 4.420 nan 0.000 0.230 396 P C 0.934 177.881 177.300 -0.589 0.000 1.158 396 P CA 1.173 63.576 63.100 -1.163 0.000 0.769 396 P CB -0.049 31.289 31.700 -0.603 0.000 0.807 397 T N -5.147 109.201 114.554 -0.344 0.000 3.086 397 T HA 0.167 4.517 4.350 0.000 0.000 0.250 397 T C 0.811 175.536 174.700 0.042 0.000 1.074 397 T CA -0.127 61.841 62.100 -0.220 0.000 0.988 397 T CB -0.240 68.370 68.868 -0.430 0.000 0.988 397 T HN -0.170 nan 8.240 nan 0.000 0.530 398 K N 1.721 122.111 120.400 -0.016 0.000 2.109 398 K HA 0.474 4.794 4.320 0.000 0.000 0.243 398 K C 0.327 176.984 176.600 0.096 0.000 1.006 398 K CA -0.596 55.719 56.287 0.047 0.000 0.917 398 K CB 1.248 33.772 32.500 0.040 0.000 1.081 398 K HN 0.183 nan 8.250 nan 0.000 0.468 399 S N 0.748 116.506 115.700 0.097 0.000 2.558 399 S HA -0.073 4.397 4.470 0.000 0.000 0.293 399 S C 1.487 176.127 174.600 0.066 0.000 1.292 399 S CA -0.384 57.854 58.200 0.063 0.000 1.063 399 S CB 0.086 63.312 63.200 0.045 0.000 0.831 399 S HN 0.499 nan 8.310 nan 0.000 0.499 400 L N 5.038 126.261 121.223 -0.001 0.000 2.089 400 L HA -0.136 4.204 4.340 0.000 0.000 0.213 400 L C 2.324 179.122 176.870 -0.121 0.000 1.079 400 L CA 2.529 57.326 54.840 -0.073 0.000 0.758 400 L CB -0.869 40.990 42.059 -0.332 0.000 0.891 400 L HN 0.964 nan 8.230 nan 0.000 0.433 401 E N -0.872 119.253 120.200 -0.124 0.000 2.118 401 E HA -0.235 4.116 4.350 0.000 0.000 0.195 401 E C 2.151 178.666 176.600 -0.140 0.000 0.992 401 E CA 1.491 57.798 56.400 -0.154 0.000 0.804 401 E CB -0.122 29.502 29.700 -0.127 0.000 0.741 401 E HN 0.625 nan 8.360 nan 0.000 0.458 402 L N -0.273 120.946 121.223 -0.006 0.000 2.049 402 L HA -0.130 4.211 4.340 0.000 0.000 0.203 402 L C 2.587 179.578 176.870 0.202 0.000 1.074 402 L CA 0.900 55.788 54.840 0.080 0.000 0.749 402 L CB -0.730 41.497 42.059 0.280 0.000 0.907 402 L HN 0.250 nan 8.230 nan 0.000 0.439 403 Y N 1.709 122.129 120.300 0.200 0.000 2.114 403 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 403 Y C 2.727 178.763 175.900 0.227 0.000 1.165 403 Y CA 1.539 59.828 58.100 0.315 0.000 1.148 403 Y CB -0.511 38.083 38.460 0.223 0.000 0.972 403 Y HN 0.032 nan 8.280 nan 0.000 0.504 404 R N -0.244 120.249 120.500 -0.012 0.000 2.127 404 R HA -0.202 4.138 4.340 0.000 0.000 0.238 404 R C 2.290 178.519 176.300 -0.117 0.000 1.134 404 R CA 1.795 57.816 56.100 -0.132 0.000 0.975 404 R CB -0.276 29.894 30.300 -0.217 0.000 0.865 404 R HN 0.559 nan 8.270 nan 0.000 0.447 405 Q N -1.030 118.629 119.800 -0.235 0.000 2.123 405 Q HA -0.149 4.191 4.340 0.000 0.000 0.199 405 Q C 1.752 177.643 176.000 -0.181 0.000 0.966 405 Q CA 1.293 56.845 55.803 -0.417 0.000 0.845 405 Q CB -0.048 28.059 28.738 -1.052 0.000 0.907 405 Q HN 0.455 nan 8.270 nan 0.000 0.439 406 W N 0.446 121.853 121.300 0.178 0.000 2.363 406 W HA -0.146 4.514 4.660 0.000 0.000 0.296 406 W C 2.364 178.969 176.519 0.144 0.000 1.212 406 W CA 1.034 58.549 57.345 0.284 0.000 1.260 406 W CB -0.205 29.489 29.460 0.389 0.000 1.131 406 W HN 0.070 nan 8.180 nan 0.000 0.530 407 T N 0.025 114.726 114.554 0.244 0.000 2.737 407 T HA -0.192 4.158 4.350 0.000 0.000 0.265 407 T C 1.093 175.774 174.700 -0.031 0.000 1.038 407 T CA 1.726 63.843 62.100 0.029 0.000 1.144 407 T CB -0.524 68.296 68.868 -0.079 0.000 0.866 407 T HN 0.035 nan 8.240 nan 0.000 0.434 408 D N 0.944 121.337 120.400 -0.012 0.000 2.149 408 D HA -0.063 4.577 4.640 0.000 0.000 0.198 408 D C 2.361 178.628 176.300 -0.055 0.000 0.990 408 D CA 1.013 54.992 54.000 -0.036 0.000 0.839 408 D CB -0.202 40.570 40.800 -0.047 0.000 0.948 408 D HN 0.333 nan 8.370 nan 0.000 0.460 409 R N -0.191 120.316 120.500 0.011 0.000 2.066 409 R HA -0.044 4.296 4.340 0.000 0.000 0.232 409 R C 2.313 178.571 176.300 -0.069 0.000 1.131 409 R CA 0.473 56.604 56.100 0.050 0.000 0.955 409 R CB -0.331 30.108 30.300 0.231 0.000 0.851 409 R HN 0.102 nan 8.270 nan 0.000 0.432 410 I N 0.594 121.051 120.570 -0.189 0.000 2.286 410 I HA -0.236 3.934 4.170 0.000 0.000 0.248 410 I C 1.801 177.477 176.117 -0.735 0.000 1.115 410 I CA 1.514 62.400 61.300 -0.690 0.000 1.392 410 I CB -0.002 37.404 38.000 -0.989 0.000 1.065 410 I HN 0.143 nan 8.210 nan 0.000 0.418 411 M N -0.473 118.829 119.600 -0.496 0.000 2.132 411 M HA -0.143 4.337 4.480 0.000 0.000 0.263 411 M C 2.220 177.995 176.300 -0.876 0.000 1.065 411 M CA 1.380 56.285 55.300 -0.659 0.000 1.122 411 M CB -1.408 30.881 32.600 -0.519 0.000 1.365 411 M HN 0.215 nan 8.290 nan 0.000 0.411 412 E N 0.777 120.719 120.200 -0.430 0.000 2.077 412 E HA -0.194 4.156 4.350 0.000 0.000 0.193 412 E C 1.872 178.387 176.600 -0.142 0.000 0.989 412 E CA 1.603 57.895 56.400 -0.180 0.000 0.800 412 E CB -0.155 29.522 29.700 -0.037 0.000 0.746 412 E HN 0.545 nan 8.360 nan 0.000 0.452 413 E N -1.347 118.724 120.200 -0.214 0.000 2.077 413 E HA -0.168 4.182 4.350 0.000 0.000 0.193 413 E C 1.664 178.219 176.600 -0.075 0.000 0.989 413 E CA 1.009 57.321 56.400 -0.147 0.000 0.800 413 E CB -0.173 29.407 29.700 -0.200 0.000 0.746 413 E HN 0.256 nan 8.360 nan 0.000 0.452 414 F N 0.026 119.848 119.950 -0.213 0.000 2.102 414 F HA -0.162 4.365 4.527 0.000 0.000 0.298 414 F C 2.032 177.831 175.800 -0.002 0.000 1.105 414 F CA 0.852 58.755 58.000 -0.162 0.000 1.239 414 F CB -0.839 37.998 39.000 -0.273 0.000 0.991 414 F HN 0.108 nan 8.300 nan 0.000 0.474 415 F N 0.440 120.486 119.950 0.159 0.000 2.171 415 F HA -0.194 4.333 4.527 0.000 0.000 0.300 415 F C 2.439 178.261 175.800 0.036 0.000 1.090 415 F CA 0.840 58.874 58.000 0.058 0.000 1.293 415 F CB -1.642 37.367 39.000 0.014 0.000 1.013 415 F HN 0.114 nan 8.300 nan 0.000 0.486 416 Q N -0.195 119.728 119.800 0.205 0.000 2.084 416 Q HA -0.274 4.067 4.340 0.000 0.000 0.202 416 Q C 2.300 178.344 176.000 0.072 0.000 0.978 416 Q CA 1.805 57.674 55.803 0.109 0.000 0.844 416 Q CB -0.414 28.361 28.738 0.061 0.000 0.898 416 Q HN 0.531 nan 8.270 nan 0.000 0.426 417 Q N -0.121 119.720 119.800 0.069 0.000 2.084 417 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 417 Q C 2.036 178.096 176.000 0.101 0.000 0.978 417 Q CA 1.455 57.258 55.803 -0.001 0.000 0.844 417 Q CB -0.273 28.477 28.738 0.020 0.000 0.898 417 Q HN 0.428 nan 8.270 nan 0.000 0.426 418 G N 0.779 109.668 108.800 0.149 0.000 2.440 418 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 418 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 418 G C 0.966 175.932 174.900 0.109 0.000 1.154 418 G CA 1.131 46.314 45.100 0.138 0.000 0.767 418 G HN 0.397 nan 8.290 nan 0.000 0.552 419 D N 0.660 121.118 120.400 0.096 0.000 2.144 419 D HA -0.051 4.589 4.640 0.000 0.000 0.199 419 D C 2.493 178.850 176.300 0.094 0.000 0.984 419 D CA 0.853 54.895 54.000 0.071 0.000 0.834 419 D CB -0.148 40.687 40.800 0.059 0.000 0.955 419 D HN 0.333 nan 8.370 nan 0.000 0.465 420 K N 0.604 121.073 120.400 0.116 0.000 2.097 420 K HA -0.090 4.230 4.320 0.000 0.000 0.205 420 K C 2.062 178.826 176.600 0.274 0.000 1.050 420 K CA 0.790 57.184 56.287 0.178 0.000 0.938 420 K CB -0.001 32.578 32.500 0.132 0.000 0.718 420 K HN 0.243 nan 8.250 nan 0.000 0.442 421 E N 0.543 120.921 120.200 0.297 0.000 2.072 421 E HA -0.154 4.196 4.350 0.000 0.000 0.191 421 E C 2.191 178.860 176.600 0.115 0.000 0.985 421 E CA 0.588 57.126 56.400 0.231 0.000 0.801 421 E CB 0.018 29.847 29.700 0.215 0.000 0.750 421 E HN 0.156 nan 8.360 nan 0.000 0.452 422 R N 1.583 122.141 120.500 0.097 0.000 2.073 422 R HA -0.179 4.161 4.340 0.000 0.000 0.234 422 R C 1.747 178.081 176.300 0.057 0.000 1.134 422 R CA 1.593 57.730 56.100 0.061 0.000 0.952 422 R CB -0.112 30.217 30.300 0.048 0.000 0.850 422 R HN 0.227 nan 8.270 nan 0.000 0.433 423 E N 0.021 120.263 120.200 0.071 0.000 2.118 423 E HA -0.181 4.170 4.350 0.000 0.000 0.195 423 E C 1.755 178.389 176.600 0.056 0.000 0.992 423 E CA 1.244 57.681 56.400 0.063 0.000 0.804 423 E CB -0.039 29.706 29.700 0.074 0.000 0.741 423 E HN 0.353 nan 8.360 nan 0.000 0.458 424 R N -0.366 120.174 120.500 0.066 0.000 2.356 424 R HA 0.135 4.476 4.340 0.000 0.000 0.234 424 R C 0.718 177.023 176.300 0.009 0.000 0.929 424 R CA 0.416 56.538 56.100 0.036 0.000 1.084 424 R CB 0.621 30.942 30.300 0.035 0.000 1.105 424 R HN 0.187 nan 8.270 nan 0.000 0.515 425 G N 1.748 110.557 108.800 0.016 0.000 2.221 425 G HA2 -0.306 3.654 3.960 0.000 0.000 0.265 425 G HA3 -0.306 3.654 3.960 0.000 0.000 0.265 425 G C 0.041 174.936 174.900 -0.008 0.000 1.041 425 G CA 0.317 45.420 45.100 0.004 0.000 0.807 425 G HN 0.209 nan 8.290 nan 0.000 0.502 426 M N -0.449 119.148 119.600 -0.005 0.000 2.573 426 M HA 0.588 5.068 4.480 0.000 0.000 0.309 426 M C 0.172 176.475 176.300 0.004 0.000 1.202 426 M CA -0.949 54.338 55.300 -0.022 0.000 0.975 426 M CB 1.014 33.580 32.600 -0.057 0.000 1.600 426 M HN 0.114 nan 8.290 nan 0.000 0.479 427 E N 1.408 121.607 120.200 -0.002 0.000 2.373 427 E HA 0.208 4.559 4.350 0.000 0.000 0.267 427 E C -0.757 175.860 176.600 0.027 0.000 1.032 427 E CA -0.164 56.242 56.400 0.010 0.000 0.889 427 E CB 0.221 29.922 29.700 0.002 0.000 0.984 427 E HN 0.305 nan 8.360 nan 0.000 0.425 428 I N 2.647 123.236 120.570 0.032 0.000 2.452 428 I HA 0.018 4.188 4.170 0.000 0.000 0.287 428 I C 0.423 176.560 176.117 0.033 0.000 1.079 428 I CA 0.019 61.346 61.300 0.046 0.000 1.387 428 I CB -0.091 37.932 38.000 0.039 0.000 1.404 428 I HN 0.401 nan 8.210 nan 0.000 0.522 429 S N 8.728 124.453 115.700 0.042 0.000 2.580 429 S HA 0.146 4.616 4.470 0.000 0.000 0.266 429 S C -1.981 172.599 174.600 -0.034 0.000 1.354 429 S CA -0.555 57.650 58.200 0.007 0.000 1.008 429 S CB 0.033 63.243 63.200 0.017 0.000 0.898 429 S HN 0.518 nan 8.310 nan 0.000 0.555 430 P HA 0.148 nan 4.420 nan 0.000 0.271 430 P C -0.016 177.167 177.300 -0.195 0.000 1.220 430 P CA 0.245 63.288 63.100 -0.096 0.000 0.768 430 P CB 0.376 32.024 31.700 -0.088 0.000 0.848 431 M N 0.140 119.661 119.600 -0.132 0.000 2.970 431 M HA -0.189 4.291 4.480 0.000 0.000 0.202 431 M C 0.264 176.511 176.300 -0.089 0.000 0.601 431 M CA 0.705 55.906 55.300 -0.165 0.000 0.767 431 M CB -2.597 29.744 32.600 -0.431 0.000 2.747 431 M HN 0.334 nan 8.290 nan 0.000 0.312 432 C N 0.408 119.703 119.300 -0.010 0.000 2.855 432 C HA 0.226 4.686 4.460 0.000 0.000 0.279 432 C C 0.808 175.948 174.990 0.250 0.000 1.270 432 C CA -0.240 58.875 59.018 0.161 0.000 1.702 432 C CB -0.407 27.379 27.740 0.078 0.000 1.949 432 C HN 0.410 nan 8.230 nan 0.000 0.618 433 D N 1.177 121.676 120.400 0.164 0.000 2.453 433 D HA 0.101 4.741 4.640 0.000 0.000 0.238 433 D C 0.845 177.039 176.300 -0.177 0.000 1.088 433 D CA -0.090 53.904 54.000 -0.010 0.000 0.854 433 D CB 0.760 41.557 40.800 -0.005 0.000 1.076 433 D HN 0.200 nan 8.370 nan 0.000 0.533 434 K N 2.215 122.159 120.400 -0.759 0.000 2.360 434 K HA -0.140 4.180 4.320 0.000 0.000 0.201 434 K C 0.659 176.991 176.600 -0.447 0.000 1.046 434 K CA 1.181 56.692 56.287 -1.293 0.000 0.940 434 K CB 0.065 31.442 32.500 -1.871 0.000 0.748 434 K HN 0.550 nan 8.250 nan 0.000 0.465 435 H N -1.560 117.359 119.070 -0.251 0.000 2.529 435 H HA 0.053 4.609 4.556 0.000 0.000 0.277 435 H C 0.459 175.744 175.328 -0.071 0.000 1.004 435 H CA 0.681 56.649 56.048 -0.134 0.000 1.167 435 H CB 0.733 30.432 29.762 -0.104 0.000 1.445 435 H HN 0.325 nan 8.280 nan 0.000 0.554 436 T N -3.123 111.459 114.554 0.048 0.000 3.326 436 T HA 0.394 4.744 4.350 0.000 0.000 0.302 436 T C 0.373 175.104 174.700 0.053 0.000 0.908 436 T CA -0.266 61.861 62.100 0.045 0.000 0.933 436 T CB 0.089 68.979 68.868 0.037 0.000 1.194 436 T HN 0.199 nan 8.240 nan 0.000 0.585 437 A N 1.047 123.914 122.820 0.079 0.000 2.306 437 A HA 0.759 5.079 4.320 0.000 0.000 0.314 437 A C 0.102 177.757 177.584 0.118 0.000 1.164 437 A CA -0.615 51.499 52.037 0.128 0.000 0.822 437 A CB 0.963 20.134 19.000 0.285 0.000 1.130 437 A HN 0.326 nan 8.150 nan 0.000 0.496 438 S N 2.176 117.929 115.700 0.087 0.000 2.512 438 S HA 0.248 4.718 4.470 0.000 0.000 0.291 438 S C 1.341 175.979 174.600 0.063 0.000 1.151 438 S CA -0.669 57.574 58.200 0.071 0.000 1.120 438 S CB 0.819 64.049 63.200 0.050 0.000 1.029 438 S HN 0.523 nan 8.310 nan 0.000 0.485 439 V N 3.219 123.183 119.914 0.084 0.000 2.252 439 V HA -0.255 3.866 4.120 0.000 0.000 0.249 439 V C 2.197 178.259 176.094 -0.055 0.000 1.056 439 V CA 2.008 64.330 62.300 0.036 0.000 1.022 439 V CB -0.609 31.267 31.823 0.088 0.000 0.641 439 V HN 0.588 nan 8.190 nan 0.000 0.445 440 E N 0.228 120.441 120.200 0.021 0.000 2.031 440 E HA -0.196 4.154 4.350 0.000 0.000 0.193 440 E C 2.208 178.808 176.600 -0.000 0.000 0.994 440 E CA 1.306 57.730 56.400 0.040 0.000 0.800 440 E CB -0.371 29.410 29.700 0.135 0.000 0.752 440 E HN 0.549 nan 8.360 nan 0.000 0.447 441 K N 0.315 120.734 120.400 0.031 0.000 2.103 441 K HA -0.069 4.252 4.320 0.000 0.000 0.207 441 K C 2.348 178.980 176.600 0.053 0.000 1.048 441 K CA 1.339 57.655 56.287 0.049 0.000 0.930 441 K CB -0.150 32.381 32.500 0.051 0.000 0.716 441 K HN -0.024 nan 8.250 nan 0.000 0.444 442 S N 0.942 116.656 115.700 0.023 0.000 2.356 442 S HA -0.146 4.324 4.470 0.000 0.000 0.223 442 S C 1.914 176.553 174.600 0.065 0.000 1.032 442 S CA 1.084 59.306 58.200 0.036 0.000 1.005 442 S CB -0.132 63.065 63.200 -0.006 0.000 0.867 442 S HN 0.257 nan 8.310 nan 0.000 0.449 443 Q N 0.867 120.633 119.800 -0.057 0.000 2.020 443 Q HA -0.044 4.297 4.340 0.000 0.000 0.202 443 Q C 2.505 178.595 176.000 0.150 0.000 0.982 443 Q CA 1.095 56.889 55.803 -0.015 0.000 0.838 443 Q CB -1.155 27.260 28.738 -0.538 0.000 0.899 443 Q HN 0.429 nan 8.270 nan 0.000 0.423 444 V N 0.609 120.584 119.914 0.102 0.000 2.282 444 V HA -0.255 3.865 4.120 0.000 0.000 0.249 444 V C 2.313 178.490 176.094 0.138 0.000 1.057 444 V CA 2.118 64.504 62.300 0.143 0.000 1.032 444 V CB -1.331 30.564 31.823 0.119 0.000 0.645 444 V HN 0.490 nan 8.190 nan 0.000 0.447 445 G N -1.345 107.565 108.800 0.183 0.000 2.408 445 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 445 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 445 G C 1.516 176.624 174.900 0.345 0.000 1.150 445 G CA 0.821 46.093 45.100 0.286 0.000 0.776 445 G HN 0.467 nan 8.290 nan 0.000 0.542 446 F N 1.461 121.493 119.950 0.137 0.000 2.146 446 F HA 0.076 4.603 4.527 0.000 0.000 0.298 446 F C 2.421 178.295 175.800 0.124 0.000 1.096 446 F CA 0.749 58.824 58.000 0.125 0.000 1.275 446 F CB -0.198 38.857 39.000 0.091 0.000 1.008 446 F HN 0.099 nan 8.300 nan 0.000 0.480 447 I N -0.055 120.560 120.570 0.076 0.000 2.163 447 I HA -0.277 3.893 4.170 0.000 0.000 0.240 447 I C 2.090 178.190 176.117 -0.028 0.000 1.081 447 I CA 1.436 62.729 61.300 -0.011 0.000 1.353 447 I CB -0.651 37.419 38.000 0.117 0.000 1.054 447 I HN 0.025 nan 8.210 nan 0.000 0.407 448 D N 0.509 120.851 120.400 -0.096 0.000 2.104 448 D HA -0.211 4.429 4.640 0.000 0.000 0.194 448 D C 1.979 178.059 176.300 -0.367 0.000 0.994 448 D CA 1.903 55.710 54.000 -0.321 0.000 0.830 448 D CB -0.341 40.102 40.800 -0.595 0.000 0.959 448 D HN 0.398 nan 8.370 nan 0.000 0.452 449 Y N -0.571 119.755 120.300 0.043 0.000 2.510 449 Y HA 0.129 4.679 4.550 0.000 0.000 0.273 449 Y C 1.985 177.906 175.900 0.035 0.000 1.119 449 Y CA 0.067 58.199 58.100 0.054 0.000 1.286 449 Y CB 0.483 38.983 38.460 0.066 0.000 1.061 449 Y HN -0.040 nan 8.280 nan 0.000 0.542 450 I N -2.322 118.249 120.570 0.002 0.000 3.674 450 I HA -0.013 4.157 4.170 0.000 0.000 0.248 450 I C 1.979 177.980 176.117 -0.194 0.000 1.134 450 I CA 0.481 61.670 61.300 -0.184 0.000 1.519 450 I CB -0.956 36.710 38.000 -0.556 0.000 1.598 450 I HN -0.136 nan 8.210 nan 0.000 0.442 451 V N 1.765 121.443 119.914 -0.393 0.000 2.261 451 V HA -0.277 3.843 4.120 0.000 0.000 0.246 451 V C 2.605 178.780 176.094 0.135 0.000 1.047 451 V CA 2.260 64.476 62.300 -0.140 0.000 1.015 451 V CB -1.104 30.602 31.823 -0.195 0.000 0.642 451 V HN 0.482 nan 8.190 nan 0.000 0.446 452 H N 1.211 120.300 119.070 0.033 0.000 2.319 452 H HA -0.113 4.443 4.556 0.000 0.000 0.299 452 H C -0.014 175.382 175.328 0.114 0.000 1.092 452 H CA 2.350 58.452 56.048 0.090 0.000 1.302 452 H CB -1.126 28.649 29.762 0.021 0.000 1.373 452 H HN 0.310 nan 8.280 nan 0.000 0.497 453 P HA -0.138 nan 4.420 nan 0.000 0.218 453 P C 1.867 179.226 177.300 0.099 0.000 1.148 453 P CA 0.907 64.111 63.100 0.173 0.000 0.822 453 P CB -0.140 31.673 31.700 0.189 0.000 0.784 454 L N -1.995 119.288 121.223 0.100 0.000 2.049 454 L HA 0.035 4.375 4.340 0.000 0.000 0.203 454 L C 2.005 178.844 176.870 -0.053 0.000 1.074 454 L CA 1.663 56.512 54.840 0.016 0.000 0.749 454 L CB -1.367 40.686 42.059 -0.011 0.000 0.907 454 L HN -0.080 nan 8.230 nan 0.000 0.439 455 W N 0.860 122.144 121.300 -0.027 0.000 2.425 455 W HA -0.137 4.523 4.660 0.000 0.000 0.277 455 W C 2.572 179.065 176.519 -0.043 0.000 1.231 455 W CA 1.387 58.720 57.345 -0.020 0.000 1.248 455 W CB -0.126 29.280 29.460 -0.090 0.000 1.117 455 W HN 0.435 nan 8.180 nan 0.000 0.568 456 E N -0.492 119.721 120.200 0.021 0.000 2.106 456 E HA -0.172 4.179 4.350 0.000 0.000 0.192 456 E C 1.600 178.220 176.600 0.034 0.000 0.984 456 E CA 1.900 58.274 56.400 -0.043 0.000 0.806 456 E CB -0.749 28.867 29.700 -0.140 0.000 0.750 456 E HN 0.087 nan 8.360 nan 0.000 0.458 457 T N 0.744 115.324 114.554 0.044 0.000 2.821 457 T HA -0.150 4.200 4.350 0.000 0.000 0.267 457 T C 1.252 175.976 174.700 0.041 0.000 1.046 457 T CA 1.123 63.242 62.100 0.031 0.000 1.139 457 T CB -0.432 68.453 68.868 0.027 0.000 0.871 457 T HN 0.424 nan 8.240 nan 0.000 0.454 458 W N 2.155 123.399 121.300 -0.094 0.000 2.381 458 W HA -0.002 4.659 4.660 0.000 0.000 0.301 458 W C 2.387 178.889 176.519 -0.028 0.000 1.205 458 W CA 1.019 58.300 57.345 -0.108 0.000 1.285 458 W CB -0.486 28.815 29.460 -0.265 0.000 1.133 458 W HN 0.290 nan 8.180 nan 0.000 0.521 459 A N 0.523 123.428 122.820 0.141 0.000 1.933 459 A HA -0.270 4.050 4.320 0.000 0.000 0.218 459 A C 1.868 179.400 177.584 -0.087 0.000 1.175 459 A CA 2.126 54.193 52.037 0.049 0.000 0.628 459 A CB -1.167 17.899 19.000 0.110 0.000 0.814 459 A HN 0.357 nan 8.150 nan 0.000 0.444 460 D N -0.155 120.199 120.400 -0.078 0.000 2.097 460 D HA -0.147 4.494 4.640 0.000 0.000 0.197 460 D C 1.871 178.073 176.300 -0.163 0.000 0.984 460 D CA 1.501 55.446 54.000 -0.092 0.000 0.826 460 D CB -0.251 40.514 40.800 -0.058 0.000 0.973 460 D HN 0.289 nan 8.370 nan 0.000 0.460 461 L N 0.738 121.812 121.223 -0.249 0.000 2.127 461 L HA -0.133 4.208 4.340 0.000 0.000 0.211 461 L C 1.868 178.512 176.870 -0.377 0.000 1.089 461 L CA 1.651 56.293 54.840 -0.330 0.000 0.757 461 L CB -0.156 41.627 42.059 -0.460 0.000 0.899 461 L HN 0.138 nan 8.230 nan 0.000 0.434 462 V N -2.226 117.420 119.914 -0.446 0.000 3.070 462 V HA 0.249 4.369 4.120 0.000 0.000 0.345 462 V C 0.473 176.450 176.094 -0.195 0.000 1.403 462 V CA -0.409 61.683 62.300 -0.346 0.000 1.155 462 V CB -1.007 30.547 31.823 -0.448 0.000 1.140 462 V HN 0.575 nan 8.190 nan 0.000 0.505 463 Q N 1.856 121.563 119.800 -0.155 0.000 2.333 463 Q HA 0.193 4.533 4.340 0.000 0.000 0.299 463 Q C -1.642 174.312 176.000 -0.077 0.000 1.067 463 Q CA -0.311 55.437 55.803 -0.093 0.000 0.943 463 Q CB 0.110 28.804 28.738 -0.074 0.000 1.233 463 Q HN 0.428 nan 8.270 nan 0.000 0.401 464 P HA 0.069 nan 4.420 nan 0.000 0.263 464 P C -0.512 176.762 177.300 -0.043 0.000 1.448 464 P CA -0.104 62.969 63.100 -0.045 0.000 0.983 464 P CB 0.431 32.111 31.700 -0.034 0.000 1.481 465 D N 2.006 122.376 120.400 -0.049 0.000 2.149 465 D HA -0.180 4.460 4.640 0.000 0.000 0.194 465 D C 1.716 177.994 176.300 -0.036 0.000 1.001 465 D CA 1.884 55.861 54.000 -0.037 0.000 0.849 465 D CB -0.585 40.199 40.800 -0.028 0.000 0.939 465 D HN 0.249 nan 8.370 nan 0.000 0.449 466 A N 0.052 122.868 122.820 -0.007 0.000 2.307 466 A HA 0.041 4.361 4.320 0.000 0.000 0.218 466 A C 1.819 179.376 177.584 -0.045 0.000 1.228 466 A CA 0.094 52.133 52.037 0.003 0.000 0.857 466 A CB 0.033 19.166 19.000 0.222 0.000 0.897 466 A HN -0.031 nan 8.150 nan 0.000 0.495 467 Q N 1.232 121.005 119.800 -0.044 0.000 2.077 467 Q HA -0.208 4.133 4.340 0.000 0.000 0.206 467 Q C 1.146 177.108 176.000 -0.063 0.000 0.989 467 Q CA 2.405 58.184 55.803 -0.040 0.000 0.853 467 Q CB -0.275 28.445 28.738 -0.030 0.000 0.907 467 Q HN 0.628 nan 8.270 nan 0.000 0.418 468 D N -0.549 119.799 120.400 -0.087 0.000 2.178 468 D HA -0.125 4.515 4.640 0.000 0.000 0.201 468 D C 1.924 178.139 176.300 -0.140 0.000 0.980 468 D CA 1.096 55.041 54.000 -0.091 0.000 0.842 468 D CB -0.088 40.662 40.800 -0.085 0.000 0.948 468 D HN 0.378 nan 8.370 nan 0.000 0.472 469 I N 0.636 121.056 120.570 -0.249 0.000 2.202 469 I HA -0.220 3.950 4.170 0.000 0.000 0.242 469 I C 2.526 178.484 176.117 -0.265 0.000 1.091 469 I CA 0.614 61.689 61.300 -0.375 0.000 1.368 469 I CB -0.123 37.465 38.000 -0.687 0.000 1.058 469 I HN -0.028 nan 8.210 nan 0.000 0.410 470 L N 0.371 121.495 121.223 -0.165 0.000 2.083 470 L HA -0.239 4.101 4.340 0.000 0.000 0.209 470 L C 2.123 178.974 176.870 -0.032 0.000 1.083 470 L CA 1.271 56.059 54.840 -0.087 0.000 0.752 470 L CB -0.554 41.489 42.059 -0.028 0.000 0.899 470 L HN 0.309 nan 8.230 nan 0.000 0.433 471 D N -0.972 119.409 120.400 -0.032 0.000 2.117 471 D HA -0.139 4.502 4.640 0.000 0.000 0.198 471 D C 2.105 178.408 176.300 0.005 0.000 0.982 471 D CA 1.557 55.557 54.000 0.001 0.000 0.828 471 D CB -0.199 40.599 40.800 -0.003 0.000 0.967 471 D HN 0.254 nan 8.370 nan 0.000 0.464 472 T N 1.578 116.118 114.554 -0.024 0.000 2.777 472 T HA -0.120 4.230 4.350 0.000 0.000 0.266 472 T C 1.935 176.632 174.700 -0.005 0.000 1.040 472 T CA 0.415 62.510 62.100 -0.008 0.000 1.141 472 T CB -0.320 68.542 68.868 -0.010 0.000 0.868 472 T HN 0.016 nan 8.240 nan 0.000 0.444 473 L N 1.695 122.884 121.223 -0.056 0.000 2.012 473 L HA -0.110 4.230 4.340 0.000 0.000 0.210 473 L C 2.236 179.148 176.870 0.071 0.000 1.073 473 L CA 1.851 56.662 54.840 -0.047 0.000 0.748 473 L CB -0.727 41.269 42.059 -0.105 0.000 0.891 473 L HN 0.294 nan 8.230 nan 0.000 0.431 474 E N -0.828 119.429 120.200 0.094 0.000 2.106 474 E HA -0.205 4.145 4.350 0.000 0.000 0.192 474 E C 1.784 178.456 176.600 0.120 0.000 0.984 474 E CA 1.177 57.650 56.400 0.121 0.000 0.806 474 E CB -0.187 29.581 29.700 0.114 0.000 0.750 474 E HN 0.553 nan 8.360 nan 0.000 0.458 475 D N 0.694 121.157 120.400 0.105 0.000 2.097 475 D HA -0.117 4.523 4.640 0.000 0.000 0.195 475 D C 1.688 178.108 176.300 0.199 0.000 0.989 475 D CA 0.769 54.844 54.000 0.125 0.000 0.827 475 D CB -0.342 40.510 40.800 0.086 0.000 0.966 475 D HN 0.064 nan 8.370 nan 0.000 0.456 476 N N 0.770 119.593 118.700 0.205 0.000 2.104 476 N HA -0.160 4.580 4.740 0.000 0.000 0.190 476 N C 1.778 177.583 175.510 0.492 0.000 1.024 476 N CA 0.597 53.856 53.050 0.349 0.000 0.853 476 N CB -0.285 38.407 38.487 0.342 0.000 1.008 476 N HN 0.266 nan 8.380 nan 0.000 0.424 477 R N 1.041 121.758 120.500 0.361 0.000 2.083 477 R HA -0.052 4.288 4.340 0.000 0.000 0.237 477 R C 1.273 177.751 176.300 0.296 0.000 1.137 477 R CA 1.407 57.712 56.100 0.342 0.000 0.951 477 R CB -0.100 30.318 30.300 0.197 0.000 0.851 477 R HN 0.209 nan 8.270 nan 0.000 0.434 478 N N -0.075 118.758 118.700 0.222 0.000 2.244 478 N HA -0.198 4.542 4.740 0.000 0.000 0.183 478 N C 1.278 176.892 175.510 0.173 0.000 1.016 478 N CA 1.239 54.386 53.050 0.161 0.000 0.866 478 N CB -0.501 38.059 38.487 0.121 0.000 0.980 478 N HN 0.406 nan 8.380 nan 0.000 0.430 479 W N 0.995 122.336 121.300 0.068 0.000 2.358 479 W HA -0.127 4.533 4.660 0.000 0.000 0.303 479 W C 1.744 178.249 176.519 -0.024 0.000 1.208 479 W CA 1.056 58.396 57.345 -0.009 0.000 1.274 479 W CB -0.486 28.930 29.460 -0.073 0.000 1.138 479 W HN -0.022 nan 8.180 nan 0.000 0.515 480 Y N 0.512 120.907 120.300 0.158 0.000 2.263 480 Y HA -0.215 4.335 4.550 0.000 0.000 0.292 480 Y C 2.767 178.596 175.900 -0.118 0.000 1.130 480 Y CA 2.263 60.340 58.100 -0.038 0.000 1.179 480 Y CB -1.181 37.395 38.460 0.194 0.000 0.998 480 Y HN 0.115 nan 8.280 nan 0.000 0.532 481 Q N -0.625 119.255 119.800 0.133 0.000 2.291 481 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 481 Q C 1.706 177.686 176.000 -0.033 0.000 0.976 481 Q CA 1.664 57.501 55.803 0.057 0.000 0.875 481 Q CB 0.000 28.778 28.738 0.066 0.000 0.927 481 Q HN 0.366 nan 8.270 nan 0.000 0.450 482 S N -0.354 115.272 115.700 -0.123 0.000 2.470 482 S HA 0.076 4.546 4.470 0.000 0.000 0.222 482 S C 1.511 175.957 174.600 -0.258 0.000 1.024 482 S CA 0.237 58.333 58.200 -0.174 0.000 0.931 482 S CB 0.196 63.279 63.200 -0.195 0.000 0.791 482 S HN 0.373 nan 8.310 nan 0.000 0.513 483 M N 1.201 120.561 119.600 -0.401 0.000 2.595 483 M HA 0.273 4.754 4.480 0.000 0.000 0.248 483 M C 0.329 176.524 176.300 -0.174 0.000 1.119 483 M CA 0.165 55.217 55.300 -0.414 0.000 1.079 483 M CB -1.014 31.128 32.600 -0.764 0.000 1.472 483 M HN 0.214 nan 8.290 nan 0.000 0.501 484 I N 2.771 123.285 120.570 -0.093 0.000 2.742 484 I HA -0.057 4.113 4.170 0.000 0.000 0.287 484 I C -1.651 174.445 176.117 -0.035 0.000 1.186 484 I CA -1.259 60.025 61.300 -0.027 0.000 1.417 484 I CB -0.287 37.711 38.000 -0.002 0.000 1.377 484 I HN -0.083 nan 8.210 nan 0.000 0.556 485 P HA -0.143 nan 4.420 nan 0.000 0.259 485 P C -0.256 177.034 177.300 -0.016 0.000 1.163 485 P CA 0.051 63.142 63.100 -0.016 0.000 0.760 485 P CB 0.200 31.899 31.700 -0.000 0.000 0.762 486 Q N 2.329 122.116 119.800 -0.021 0.000 2.477 486 Q HA 0.046 4.386 4.340 0.000 0.000 0.276 486 Q C 0.357 176.352 176.000 -0.009 0.000 1.317 486 Q CA 0.415 56.208 55.803 -0.017 0.000 0.963 486 Q CB -0.484 28.243 28.738 -0.019 0.000 1.451 486 Q HN 0.465 nan 8.270 nan 0.000 0.492 487 A N 5.507 128.323 122.820 -0.006 0.000 2.257 487 A HA 0.548 4.868 4.320 0.000 0.000 0.290 487 A C -1.764 175.819 177.584 -0.002 0.000 1.201 487 A CA -0.979 51.057 52.037 -0.001 0.000 0.863 487 A CB 0.113 19.115 19.000 0.003 0.000 1.256 487 A HN 0.557 nan 8.150 nan 0.000 0.506 488 P HA 0.470 nan 4.420 nan 0.000 0.218 488 P C -0.532 176.769 177.300 0.001 0.000 1.826 488 P CA 0.734 63.836 63.100 0.002 0.000 0.946 488 P CB -0.122 31.580 31.700 0.004 0.000 1.728 489 A N 0.000 122.820 122.820 -0.001 0.000 2.254 489 A HA 0.000 4.320 4.320 0.000 0.000 0.244 489 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 489 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 489 A HN 0.000 nan 8.150 nan 0.000 0.486