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 1gzo_1_A DATA FIRST_RESID 146 DATA SEQUENCE KVTMNDFDYL KLLGKGTFGK VILVREKATG RYYAMKILRK EVIXXXXXXX DATA SEQUENCE XXVTESRVLQ NTRHPFLTAL KYAFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFTEERARFY GAEIVSALEY LHSRDVVYRD IKLENLMLDK DGHIKITDFG DATA SEQUENCE LXXXXXXXXX XXXXXXXTPE YLAPEVLEDN DYGRAVDWWG LGVVMYEMMC DATA SEQUENCE GRLPFYNQDH ERLFELILME EIRFPRTLSP EAKSLLAGLL KKDPKQRLGG DATA SEQUENCE GPSDAKEVME HRFFLSINWQ DVVQKKLLPP FKPQVTSEVD TRYFDDE 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 146 K HA 0.000 nan 4.320 nan 0.000 0.191 146 K C 0.000 176.400 176.600 -0.333 0.000 0.988 146 K CA 0.000 56.164 56.287 -0.205 0.000 0.838 146 K CB 0.000 32.414 32.500 -0.143 0.000 1.064 147 V N 0.390 120.037 119.914 -0.445 0.000 3.332 147 V HA 0.802 4.921 4.120 -0.000 0.000 0.305 147 V C 0.707 176.356 176.094 -0.741 0.000 1.114 147 V CA 1.131 63.081 62.300 -0.583 0.000 1.194 147 V CB 0.882 32.438 31.823 -0.445 0.000 1.027 147 V HN 1.093 nan 8.190 nan 0.000 0.492 148 T N 3.150 117.237 114.554 -0.778 0.000 3.128 148 T HA 0.351 4.701 4.350 -0.000 0.000 0.363 148 T C 0.700 175.195 174.700 -0.341 0.000 1.610 148 T CA -0.276 61.373 62.100 -0.752 0.000 1.126 148 T CB 1.149 69.770 68.868 -0.412 0.000 1.416 148 T HN 0.707 nan 8.240 nan 0.000 0.480 149 M N 1.936 121.462 119.600 -0.122 0.000 2.128 149 M HA -0.202 4.278 4.480 -0.000 0.000 0.253 149 M C 1.862 178.227 176.300 0.107 0.000 1.079 149 M CA 1.939 57.344 55.300 0.175 0.000 1.082 149 M CB -1.349 31.343 32.600 0.153 0.000 1.335 149 M HN 0.698 nan 8.290 nan 0.000 0.401 150 N N 0.035 118.711 118.700 -0.039 0.000 2.520 150 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 150 N C 0.382 175.787 175.510 -0.175 0.000 1.068 150 N CA 0.489 53.494 53.050 -0.075 0.000 0.911 150 N CB 0.116 38.550 38.487 -0.089 0.000 0.961 150 N HN 0.326 nan 8.380 nan 0.000 0.446 151 D N -0.442 119.743 120.400 -0.358 0.000 2.349 151 D HA 0.020 4.660 4.640 -0.000 0.000 0.224 151 D C -0.566 175.203 176.300 -0.886 0.000 1.029 151 D CA 0.614 54.220 54.000 -0.657 0.000 0.879 151 D CB 0.153 40.395 40.800 -0.930 0.000 0.906 151 D HN 0.183 nan 8.370 nan 0.000 0.528 152 F N 0.385 120.329 119.950 -0.009 0.000 2.603 152 F HA 0.329 4.856 4.527 -0.000 0.000 0.317 152 F C 0.344 176.162 175.800 0.030 0.000 1.066 152 F CA -1.169 56.845 58.000 0.024 0.000 0.941 152 F CB 1.601 40.637 39.000 0.061 0.000 1.291 152 F HN -0.392 nan 8.300 nan 0.000 0.472 153 D N 0.640 121.169 120.400 0.214 0.000 2.278 153 D HA 0.122 4.762 4.640 -0.000 0.000 0.245 153 D C -1.201 175.187 176.300 0.146 0.000 1.052 153 D CA -0.317 53.766 54.000 0.138 0.000 0.834 153 D CB 2.100 42.937 40.800 0.061 0.000 1.194 153 D HN 0.475 nan 8.370 nan 0.000 0.481 154 Y N 2.243 122.565 120.300 0.037 0.000 2.346 154 Y HA 0.146 4.696 4.550 -0.000 0.000 0.330 154 Y C 0.219 176.114 175.900 -0.007 0.000 1.178 154 Y CA 0.362 58.467 58.100 0.008 0.000 1.331 154 Y CB 0.643 39.108 38.460 0.008 0.000 1.253 154 Y HN 0.371 nan 8.280 nan 0.000 0.529 155 L N 3.950 124.680 121.223 -0.821 0.000 2.738 155 L HA 0.316 4.656 4.340 -0.000 0.000 0.175 155 L C -0.447 175.902 176.870 -0.867 0.000 1.125 155 L CA -0.069 54.415 54.840 -0.593 0.000 0.857 155 L CB 0.320 42.195 42.059 -0.307 0.000 1.300 155 L HN 0.619 nan 8.230 nan 0.000 0.499 156 K N -0.557 119.301 120.400 -0.904 0.000 2.578 156 K HA 0.436 4.755 4.320 -0.000 0.000 0.287 156 K C -1.481 174.921 176.600 -0.330 0.000 1.010 156 K CA -0.871 55.084 56.287 -0.555 0.000 0.889 156 K CB 1.789 34.145 32.500 -0.241 0.000 1.514 156 K HN -0.179 nan 8.250 nan 0.000 0.424 157 L N 1.939 123.118 121.223 -0.073 0.000 2.349 157 L HA 0.306 4.646 4.340 -0.000 0.000 0.275 157 L C -0.134 176.683 176.870 -0.089 0.000 1.115 157 L CA -0.133 54.693 54.840 -0.024 0.000 0.820 157 L CB 0.589 42.672 42.059 0.040 0.000 1.135 157 L HN 0.884 nan 8.230 nan 0.000 0.445 158 L N 3.682 124.825 121.223 -0.134 0.000 2.577 158 L HA 0.507 4.847 4.340 -0.000 0.000 0.225 158 L C 0.726 177.550 176.870 -0.077 0.000 1.053 158 L CA 0.382 55.141 54.840 -0.135 0.000 0.866 158 L CB 0.409 42.299 42.059 -0.282 0.000 1.132 158 L HN 0.805 nan 8.230 nan 0.000 0.486 159 G N -0.164 108.571 108.800 -0.109 0.000 2.596 159 G HA2 0.326 4.285 3.960 -0.000 0.000 0.296 159 G HA3 0.326 4.285 3.960 -0.000 0.000 0.296 159 G C -1.922 172.925 174.900 -0.088 0.000 1.513 159 G CA -0.468 44.603 45.100 -0.049 0.000 0.851 159 G HN -0.238 nan 8.290 nan 0.000 0.548 160 K N -0.552 119.790 120.400 -0.096 0.000 2.331 160 K HA 0.895 5.215 4.320 -0.000 0.000 0.238 160 K C 0.042 176.419 176.600 -0.371 0.000 1.058 160 K CA -0.205 55.956 56.287 -0.209 0.000 0.871 160 K CB 2.398 34.817 32.500 -0.136 0.000 1.292 160 K HN 1.290 nan 8.250 nan 0.000 0.470 161 G N -0.912 107.550 108.800 -0.563 0.000 2.349 161 G HA2 0.066 4.025 3.960 -0.000 0.000 0.294 161 G HA3 0.066 4.025 3.960 -0.000 0.000 0.294 161 G C -0.085 174.497 174.900 -0.530 0.000 1.380 161 G CA -0.481 44.199 45.100 -0.700 0.000 0.811 161 G HN 0.443 nan 8.290 nan 0.000 0.519 162 T N 0.426 114.850 114.554 -0.218 0.000 3.051 162 T HA 0.019 4.369 4.350 -0.000 0.000 0.269 162 T C 1.720 176.424 174.700 0.007 0.000 1.127 162 T CA 2.126 64.201 62.100 -0.042 0.000 1.107 162 T CB -0.415 68.502 68.868 0.082 0.000 0.898 162 T HN 0.564 nan 8.240 nan 0.000 0.517 163 F N 0.213 120.163 119.950 -0.000 0.000 2.500 163 F HA 0.665 5.192 4.527 -0.000 0.000 0.285 163 F C 1.261 177.061 175.800 -0.000 0.000 1.088 163 F CA 0.052 58.052 58.000 0.000 0.000 1.432 163 F CB -0.169 38.833 39.000 0.003 0.000 1.131 163 F HN 0.219 nan 8.300 nan 0.000 0.582 164 G N 0.960 109.409 108.800 -0.585 0.000 2.563 164 G HA2 0.352 4.312 3.960 -0.000 0.000 0.068 164 G HA3 0.352 4.312 3.960 -0.000 0.000 0.068 164 G C -1.541 173.091 174.900 -0.446 0.000 1.001 164 G CA -0.268 44.648 45.100 -0.307 0.000 1.188 164 G HN 0.497 nan 8.290 nan 0.000 0.512 165 K N -1.356 118.920 120.400 -0.207 0.000 2.607 165 K HA 0.671 4.991 4.320 -0.000 0.000 0.287 165 K C -2.049 174.504 176.600 -0.078 0.000 0.996 165 K CA -0.879 55.304 56.287 -0.172 0.000 0.876 165 K CB 1.965 34.381 32.500 -0.141 0.000 1.496 165 K HN 0.704 nan 8.250 nan 0.000 0.415 166 V N 2.520 122.349 119.914 -0.142 0.000 2.444 166 V HA 0.423 4.542 4.120 -0.000 0.000 0.294 166 V C -0.411 175.548 176.094 -0.225 0.000 1.022 166 V CA -0.894 61.257 62.300 -0.249 0.000 0.850 166 V CB 1.333 32.787 31.823 -0.616 0.000 0.992 166 V HN 0.610 nan 8.190 nan 0.000 0.426 167 I N 4.750 125.219 120.570 -0.167 0.000 2.577 167 I HA 0.441 4.611 4.170 -0.000 0.000 0.305 167 I C -0.283 175.685 176.117 -0.248 0.000 0.986 167 I CA -0.827 60.400 61.300 -0.121 0.000 1.189 167 I CB 1.854 39.878 38.000 0.040 0.000 1.355 167 I HN 0.429 nan 8.210 nan 0.000 0.476 168 L N 7.083 128.104 121.223 -0.337 0.000 2.262 168 L HA 0.516 4.855 4.340 -0.000 0.000 0.288 168 L C -0.284 176.390 176.870 -0.327 0.000 1.035 168 L CA -0.245 54.335 54.840 -0.433 0.000 0.820 168 L CB 0.781 42.499 42.059 -0.568 0.000 1.204 168 L HN 0.386 nan 8.230 nan 0.000 0.424 169 V N 2.846 122.638 119.914 -0.202 0.000 3.113 169 V HA 0.715 4.834 4.120 -0.000 0.000 0.316 169 V C -0.558 175.496 176.094 -0.067 0.000 1.125 169 V CA -1.038 61.202 62.300 -0.099 0.000 1.026 169 V CB 1.939 33.751 31.823 -0.018 0.000 1.080 169 V HN 0.818 nan 8.190 nan 0.000 0.444 170 R N 1.276 121.764 120.500 -0.020 0.000 2.409 170 R HA 0.362 4.702 4.340 -0.000 0.000 0.313 170 R C -0.309 176.142 176.300 0.252 0.000 0.953 170 R CA -0.420 55.636 56.100 -0.073 0.000 0.849 170 R CB 1.474 31.554 30.300 -0.366 0.000 1.171 170 R HN 1.054 nan 8.270 nan 0.000 0.458 171 E N 4.055 124.527 120.200 0.454 0.000 2.383 171 E HA -0.085 4.265 4.350 -0.000 0.000 0.257 171 E C 0.297 176.952 176.600 0.091 0.000 1.079 171 E CA 0.291 56.894 56.400 0.338 0.000 0.934 171 E CB 0.774 30.721 29.700 0.412 0.000 0.978 171 E HN 0.495 nan 8.360 nan 0.000 0.462 172 K N 3.362 123.729 120.400 -0.055 0.000 2.160 172 K HA -0.245 4.075 4.320 -0.000 0.000 0.206 172 K C 1.607 178.191 176.600 -0.027 0.000 1.047 172 K CA 1.324 57.584 56.287 -0.045 0.000 0.930 172 K CB -0.031 32.414 32.500 -0.091 0.000 0.720 172 K HN 0.640 nan 8.250 nan 0.000 0.450 173 A N 0.787 123.579 122.820 -0.047 0.000 1.821 173 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 173 A C 2.279 179.890 177.584 0.045 0.000 1.214 173 A CA 2.353 54.382 52.037 -0.013 0.000 0.608 173 A CB -1.372 17.613 19.000 -0.026 0.000 0.862 173 A HN 0.515 nan 8.150 nan 0.000 0.448 174 T N -3.688 110.922 114.554 0.092 0.000 2.571 174 T HA 0.322 4.672 4.350 -0.000 0.000 0.255 174 T C 1.495 176.278 174.700 0.139 0.000 1.100 174 T CA 2.323 64.501 62.100 0.132 0.000 1.199 174 T CB -0.696 68.290 68.868 0.197 0.000 0.870 174 T HN 1.775 nan 8.240 nan 0.000 0.399 175 G N 0.216 109.127 108.800 0.185 0.000 2.870 175 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.216 175 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.216 175 G C 0.190 175.259 174.900 0.281 0.000 0.973 175 G CA -0.419 44.791 45.100 0.183 0.000 0.807 175 G HN 0.577 nan 8.290 nan 0.000 0.573 176 R N -0.102 120.598 120.500 0.333 0.000 2.827 176 R HA 0.416 4.756 4.340 -0.000 0.000 0.269 176 R C -0.671 175.881 176.300 0.420 0.000 1.048 176 R CA 0.043 56.372 56.100 0.382 0.000 1.173 176 R CB -0.045 30.434 30.300 0.299 0.000 1.070 176 R HN 0.219 nan 8.270 nan 0.000 0.498 177 Y N 0.761 121.070 120.300 0.015 0.000 2.341 177 Y HA 0.343 4.893 4.550 -0.000 0.000 0.337 177 Y C -0.266 175.503 175.900 -0.219 0.000 1.014 177 Y CA -0.594 57.542 58.100 0.060 0.000 1.111 177 Y CB 0.982 39.557 38.460 0.193 0.000 1.194 177 Y HN 0.352 nan 8.280 nan 0.000 0.462 178 Y N 0.304 120.711 120.300 0.178 0.000 2.633 178 Y HA 0.794 5.344 4.550 -0.000 0.000 0.339 178 Y C -0.353 175.515 175.900 -0.054 0.000 1.045 178 Y CA -1.872 56.290 58.100 0.102 0.000 1.098 178 Y CB 1.590 40.064 38.460 0.024 0.000 1.296 178 Y HN 0.562 nan 8.280 nan 0.000 0.494 179 A N 2.193 125.091 122.820 0.131 0.000 2.287 179 A HA 0.638 4.958 4.320 -0.000 0.000 0.317 179 A C -0.910 176.660 177.584 -0.023 0.000 1.220 179 A CA -0.670 51.325 52.037 -0.070 0.000 0.835 179 A CB 0.500 19.514 19.000 0.023 0.000 1.180 179 A HN 0.801 nan 8.150 nan 0.000 0.500 180 M N 3.357 122.888 119.600 -0.115 0.000 2.088 180 M HA 0.286 4.766 4.480 -0.000 0.000 0.346 180 M C -0.242 176.014 176.300 -0.074 0.000 1.111 180 M CA -0.287 54.956 55.300 -0.095 0.000 1.017 180 M CB 0.555 33.065 32.600 -0.149 0.000 1.568 180 M HN 0.685 nan 8.290 nan 0.000 0.445 181 K N 6.369 126.779 120.400 0.015 0.000 2.267 181 K HA 0.416 4.736 4.320 -0.000 0.000 0.282 181 K C -1.289 175.359 176.600 0.080 0.000 1.078 181 K CA -0.237 56.097 56.287 0.079 0.000 0.903 181 K CB 0.440 33.064 32.500 0.207 0.000 1.111 181 K HN 0.714 nan 8.250 nan 0.000 0.475 182 I N 6.879 127.469 120.570 0.034 0.000 2.328 182 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 182 I C -0.460 175.683 176.117 0.043 0.000 1.012 182 I CA -0.666 60.628 61.300 -0.011 0.000 1.195 182 I CB 0.901 38.875 38.000 -0.043 0.000 1.350 182 I HN 0.387 nan 8.210 nan 0.000 0.464 183 L N 6.407 127.668 121.223 0.063 0.000 2.295 183 L HA 0.497 4.837 4.340 -0.000 0.000 0.285 183 L C 0.287 177.176 176.870 0.032 0.000 1.035 183 L CA -0.973 53.930 54.840 0.104 0.000 0.806 183 L CB 0.930 43.102 42.059 0.188 0.000 1.214 183 L HN 0.488 nan 8.230 nan 0.000 0.426 184 R N 2.746 123.260 120.500 0.024 0.000 2.449 184 R HA 0.032 4.372 4.340 -0.000 0.000 0.296 184 R C 0.660 176.960 176.300 0.001 0.000 1.047 184 R CA -0.045 56.053 56.100 -0.003 0.000 1.018 184 R CB 0.592 30.886 30.300 -0.010 0.000 0.962 184 R HN 0.575 nan 8.270 nan 0.000 0.428 185 K N 1.782 122.167 120.400 -0.024 0.000 2.365 185 K HA -0.145 4.174 4.320 -0.000 0.000 0.199 185 K C 1.616 178.202 176.600 -0.023 0.000 1.045 185 K CA 0.927 57.197 56.287 -0.029 0.000 0.962 185 K CB 0.199 32.660 32.500 -0.065 0.000 0.759 185 K HN 0.572 nan 8.250 nan 0.000 0.469 186 E N 0.425 120.611 120.200 -0.023 0.000 2.208 186 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 186 E C 1.530 178.127 176.600 -0.005 0.000 0.988 186 E CA 0.584 56.973 56.400 -0.018 0.000 0.828 186 E CB 0.364 30.052 29.700 -0.020 0.000 0.763 186 E HN 0.009 nan 8.360 nan 0.000 0.478 187 V N 0.947 120.865 119.914 0.006 0.000 2.500 187 V HA 0.038 4.158 4.120 -0.000 0.000 0.243 187 V C 1.607 177.717 176.094 0.025 0.000 1.039 187 V CA 0.787 63.099 62.300 0.020 0.000 1.053 187 V CB 0.069 31.914 31.823 0.037 0.000 0.695 187 V HN 0.273 nan 8.190 nan 0.000 0.463 199 T N 0.103 114.613 114.554 -0.074 0.000 2.977 199 T HA 0.283 4.633 4.350 -0.000 0.000 0.271 199 T C 1.669 176.297 174.700 -0.121 0.000 1.105 199 T CA 3.980 66.024 62.100 -0.093 0.000 1.116 199 T CB -0.454 68.346 68.868 -0.113 0.000 0.878 199 T HN 1.518 nan 8.240 nan 0.000 0.509 200 E N 0.878 120.990 120.200 -0.148 0.000 2.052 200 E HA 0.570 4.919 4.350 -0.000 0.000 0.192 200 E C 1.889 178.350 176.600 -0.232 0.000 0.958 200 E CA 0.880 57.153 56.400 -0.212 0.000 0.835 200 E CB -1.160 28.382 29.700 -0.264 0.000 0.811 200 E HN 0.895 nan 8.360 nan 0.000 0.462 201 S N -0.892 114.663 115.700 -0.241 0.000 2.634 201 S HA 0.450 4.920 4.470 -0.000 0.000 0.254 201 S C 2.015 176.587 174.600 -0.045 0.000 1.299 201 S CA 2.376 60.457 58.200 -0.198 0.000 0.974 201 S CB -0.003 63.224 63.200 0.045 0.000 1.001 201 S HN 1.754 nan 8.310 nan 0.000 0.584 202 R N -1.930 118.594 120.500 0.040 0.000 1.258 202 R HA -0.255 4.085 4.340 -0.000 0.000 0.031 202 R C 2.797 179.114 176.300 0.029 0.000 0.958 202 R CA 3.817 59.947 56.100 0.051 0.000 1.916 202 R CB -2.819 27.507 30.300 0.043 0.000 0.240 202 R HN 2.265 nan 8.270 nan 0.000 0.707 203 V N -0.610 119.304 119.914 0.001 0.000 2.231 203 V HA 0.219 4.339 4.120 -0.000 0.000 0.248 203 V C 3.467 179.573 176.094 0.020 0.000 1.054 203 V CA 4.798 67.100 62.300 0.003 0.000 1.015 203 V CB -1.122 30.689 31.823 -0.021 0.000 0.638 203 V HN 2.078 nan 8.190 nan 0.000 0.444 204 L N -0.995 120.224 121.223 -0.006 0.000 2.478 204 L HA 0.305 4.644 4.340 -0.000 0.000 0.223 204 L C 2.513 179.405 176.870 0.037 0.000 1.140 204 L CA 2.576 57.425 54.840 0.016 0.000 0.842 204 L CB -2.022 40.020 42.059 -0.029 0.000 0.953 204 L HN 0.866 nan 8.230 nan 0.000 0.452 205 Q N -0.087 119.738 119.800 0.042 0.000 2.083 205 Q HA -0.112 4.227 4.340 -0.000 0.000 0.198 205 Q C 1.995 178.050 176.000 0.092 0.000 0.969 205 Q CA 2.106 57.961 55.803 0.086 0.000 0.838 205 Q CB -1.531 27.278 28.738 0.118 0.000 0.900 205 Q HN 1.030 nan 8.270 nan 0.000 0.436 206 N N 0.867 119.618 118.700 0.084 0.000 2.299 206 N HA 0.109 4.849 4.740 -0.000 0.000 0.187 206 N C 1.335 176.911 175.510 0.110 0.000 1.099 206 N CA 0.788 53.892 53.050 0.089 0.000 0.867 206 N CB 0.197 38.731 38.487 0.078 0.000 0.974 206 N HN 0.685 nan 8.380 nan 0.000 0.477 207 T N -0.684 113.943 114.554 0.121 0.000 2.727 207 T HA 0.520 4.870 4.350 -0.000 0.000 0.295 207 T C -0.098 174.693 174.700 0.151 0.000 0.915 207 T CA -0.585 61.628 62.100 0.188 0.000 1.066 207 T CB 0.912 69.897 68.868 0.195 0.000 0.891 207 T HN 0.404 nan 8.240 nan 0.000 0.516 208 R N 1.678 122.255 120.500 0.127 0.000 2.540 208 R HA 0.607 4.947 4.340 -0.000 0.000 0.287 208 R C -0.957 175.296 176.300 -0.078 0.000 0.980 208 R CA -0.589 55.523 56.100 0.019 0.000 0.966 208 R CB 0.597 30.888 30.300 -0.015 0.000 1.106 208 R HN 0.873 nan 8.270 nan 0.000 0.480 209 H N 3.423 122.347 119.070 -0.243 0.000 3.136 209 H HA 0.152 4.708 4.556 -0.000 0.000 0.313 209 H C -2.404 172.703 175.328 -0.368 0.000 1.103 209 H CA -1.172 54.642 56.048 -0.390 0.000 1.437 209 H CB 1.947 31.483 29.762 -0.378 0.000 2.063 209 H HN 0.433 nan 8.280 nan 0.000 0.495 210 P HA -0.181 nan 4.420 nan 0.000 0.219 210 P C 0.882 177.936 177.300 -0.410 0.000 1.158 210 P CA 1.829 64.516 63.100 -0.688 0.000 0.895 210 P CB 0.005 30.898 31.700 -1.345 0.000 0.792 211 F N -2.667 117.451 119.950 0.280 0.000 2.695 211 F HA 0.246 4.773 4.527 -0.000 0.000 0.303 211 F C 1.083 176.875 175.800 -0.013 0.000 1.091 211 F CA -0.451 57.609 58.000 0.101 0.000 1.300 211 F CB -0.667 38.370 39.000 0.062 0.000 1.071 211 F HN -0.167 nan 8.300 nan 0.000 0.578 212 L N 0.570 121.847 121.223 0.089 0.000 2.309 212 L HA 0.375 4.715 4.340 -0.000 0.000 0.282 212 L C 0.334 177.229 176.870 0.041 0.000 1.036 212 L CA -0.667 54.173 54.840 -0.001 0.000 0.806 212 L CB 1.474 43.511 42.059 -0.036 0.000 1.220 212 L HN -0.074 nan 8.230 nan 0.000 0.429 213 T N 2.050 116.629 114.554 0.041 0.000 2.928 213 T HA 0.297 4.647 4.350 -0.000 0.000 0.305 213 T C 0.306 175.055 174.700 0.083 0.000 1.035 213 T CA -0.509 61.632 62.100 0.069 0.000 1.145 213 T CB 1.006 69.921 68.868 0.078 0.000 0.963 213 T HN 0.656 nan 8.240 nan 0.000 0.545 214 A N 2.767 125.642 122.820 0.092 0.000 2.304 214 A HA 0.633 4.953 4.320 -0.000 0.000 0.301 214 A C -0.164 177.497 177.584 0.127 0.000 1.132 214 A CA -0.785 51.309 52.037 0.095 0.000 0.819 214 A CB 0.414 19.460 19.000 0.077 0.000 1.094 214 A HN 0.803 nan 8.150 nan 0.000 0.492 215 L N 1.740 123.036 121.223 0.121 0.000 2.295 215 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 215 L C 1.060 178.003 176.870 0.123 0.000 1.079 215 L CA -0.009 54.920 54.840 0.148 0.000 0.830 215 L CB 0.638 42.792 42.059 0.157 0.000 1.200 215 L HN 0.813 nan 8.230 nan 0.000 0.438 216 K N 4.715 125.162 120.400 0.079 0.000 2.044 216 K HA 0.104 4.424 4.320 -0.000 0.000 0.204 216 K C -0.673 175.822 176.600 -0.174 0.000 1.049 216 K CA 1.489 57.702 56.287 -0.124 0.000 0.945 216 K CB -0.007 32.318 32.500 -0.291 0.000 0.724 216 K HN 0.640 nan 8.250 nan 0.000 0.440 217 Y N -1.667 118.715 120.300 0.137 0.000 2.581 217 Y HA 0.645 5.195 4.550 -0.000 0.000 0.345 217 Y C -1.026 174.976 175.900 0.169 0.000 1.036 217 Y CA -1.556 56.638 58.100 0.157 0.000 1.042 217 Y CB 2.429 41.006 38.460 0.195 0.000 1.289 217 Y HN -0.075 nan 8.280 nan 0.000 0.471 218 A N 2.655 125.677 122.820 0.337 0.000 2.414 218 A HA 0.781 5.100 4.320 -0.000 0.000 0.286 218 A C -1.577 176.066 177.584 0.098 0.000 1.073 218 A CA -0.511 51.584 52.037 0.096 0.000 0.727 218 A CB 0.354 19.452 19.000 0.163 0.000 1.215 218 A HN 0.700 nan 8.150 nan 0.000 0.430 219 F N 0.509 120.365 119.950 -0.156 0.000 2.685 219 F HA 0.829 5.356 4.527 -0.000 0.000 0.315 219 F C -0.704 174.997 175.800 -0.165 0.000 1.126 219 F CA -0.972 56.959 58.000 -0.115 0.000 0.950 219 F CB 1.393 40.360 39.000 -0.055 0.000 1.360 219 F HN 0.657 nan 8.300 nan 0.000 0.469 220 Q N 0.499 120.365 119.800 0.111 0.000 2.423 220 Q HA 0.716 5.056 4.340 -0.000 0.000 0.278 220 Q C -1.083 175.015 176.000 0.164 0.000 1.097 220 Q CA -0.879 54.916 55.803 -0.014 0.000 0.809 220 Q CB 2.419 31.123 28.738 -0.056 0.000 1.391 220 Q HN 0.886 nan 8.270 nan 0.000 0.428 221 T N -2.651 111.959 114.554 0.094 0.000 2.880 221 T HA 0.158 4.508 4.350 -0.000 0.000 0.279 221 T C 0.864 175.628 174.700 0.106 0.000 0.990 221 T CA -0.184 62.000 62.100 0.141 0.000 0.938 221 T CB 0.571 69.520 68.868 0.134 0.000 1.206 221 T HN 0.851 nan 8.240 nan 0.000 0.573 222 H N -0.226 118.860 119.070 0.027 0.000 2.547 222 H HA 0.046 4.601 4.556 -0.000 0.000 0.272 222 H C 0.722 176.053 175.328 0.004 0.000 0.989 222 H CA 1.602 57.658 56.048 0.013 0.000 1.214 222 H CB 0.095 29.863 29.762 0.010 0.000 1.389 222 H HN 0.838 nan 8.280 nan 0.000 0.577 223 D N -0.502 119.824 120.400 -0.123 0.000 2.538 223 D HA 0.089 4.729 4.640 -0.000 0.000 0.241 223 D C -0.173 176.077 176.300 -0.083 0.000 1.297 223 D CA -0.225 53.662 54.000 -0.189 0.000 0.804 223 D CB 0.989 41.758 40.800 -0.052 0.000 1.122 223 D HN 0.226 nan 8.370 nan 0.000 0.519 224 R N -0.256 120.208 120.500 -0.061 0.000 2.752 224 R HA 0.536 4.876 4.340 -0.000 0.000 0.271 224 R C -1.089 175.139 176.300 -0.119 0.000 1.026 224 R CA -0.820 55.239 56.100 -0.069 0.000 0.901 224 R CB 1.600 31.867 30.300 -0.054 0.000 1.243 224 R HN -0.055 nan 8.270 nan 0.000 0.463 225 L N 0.910 122.040 121.223 -0.155 0.000 2.341 225 L HA 0.582 4.922 4.340 -0.000 0.000 0.278 225 L C -0.875 175.718 176.870 -0.461 0.000 1.005 225 L CA -0.856 53.803 54.840 -0.302 0.000 0.818 225 L CB 2.081 44.033 42.059 -0.179 0.000 1.259 225 L HN 0.579 nan 8.230 nan 0.000 0.418 226 C N 2.802 121.595 119.300 -0.846 0.000 2.408 226 C HA 0.585 5.045 4.460 -0.000 0.000 0.321 226 C C -0.500 173.890 174.990 -0.999 0.000 1.245 226 C CA -0.749 57.732 59.018 -0.896 0.000 1.523 226 C CB 0.898 27.815 27.740 -1.372 0.000 2.178 226 C HN 0.509 nan 8.230 nan 0.000 0.488 227 F N 2.204 122.026 119.950 -0.213 0.000 2.532 227 F HA 0.347 4.873 4.527 -0.000 0.000 0.365 227 F C 0.139 175.914 175.800 -0.041 0.000 1.112 227 F CA -0.620 57.333 58.000 -0.078 0.000 1.082 227 F CB 1.041 40.032 39.000 -0.015 0.000 1.319 227 F HN 0.242 nan 8.300 nan 0.000 0.457 228 V N 5.337 125.312 119.914 0.100 0.000 2.415 228 V HA 0.233 4.353 4.120 -0.000 0.000 0.267 228 V C 0.232 176.402 176.094 0.126 0.000 1.042 228 V CA 0.255 62.569 62.300 0.023 0.000 1.000 228 V CB 0.255 32.049 31.823 -0.049 0.000 1.015 228 V HN 0.687 nan 8.190 nan 0.000 0.478 229 M N 3.935 123.669 119.600 0.223 0.000 2.602 229 M HA 0.452 4.932 4.480 -0.000 0.000 0.312 229 M C 0.043 176.578 176.300 0.392 0.000 1.181 229 M CA -0.766 54.716 55.300 0.303 0.000 0.910 229 M CB 2.331 35.097 32.600 0.276 0.000 1.723 229 M HN 0.748 nan 8.290 nan 0.000 0.459 230 E N 1.064 121.458 120.200 0.323 0.000 2.529 230 E HA -0.054 4.296 4.350 -0.000 0.000 0.259 230 E C -1.629 175.112 176.600 0.235 0.000 0.966 230 E CA 0.244 56.742 56.400 0.165 0.000 0.937 230 E CB 0.428 30.191 29.700 0.105 0.000 0.923 230 E HN 0.493 nan 8.360 nan 0.000 0.468 231 Y N 2.680 122.989 120.300 0.015 0.000 2.334 231 Y HA 0.434 4.984 4.550 -0.000 0.000 0.336 231 Y C -0.280 175.689 175.900 0.115 0.000 0.960 231 Y CA -1.154 57.007 58.100 0.102 0.000 1.164 231 Y CB 1.048 39.573 38.460 0.109 0.000 1.155 231 Y HN 0.781 nan 8.280 nan 0.000 0.478 232 A N 4.324 126.974 122.820 -0.284 0.000 2.477 232 A HA 0.159 4.479 4.320 -0.000 0.000 0.246 232 A C 0.205 177.586 177.584 -0.338 0.000 1.078 232 A CA 0.014 51.912 52.037 -0.231 0.000 0.770 232 A CB -0.257 18.639 19.000 -0.174 0.000 1.011 232 A HN 0.933 nan 8.150 nan 0.000 0.494 233 N N 1.329 119.961 118.700 -0.113 0.000 2.328 233 N HA 0.285 5.025 4.740 -0.000 0.000 0.247 233 N C 0.560 176.000 175.510 -0.116 0.000 1.165 233 N CA 0.239 53.265 53.050 -0.039 0.000 0.873 233 N CB 0.789 39.251 38.487 -0.041 0.000 1.125 233 N HN 0.512 nan 8.380 nan 0.000 0.513 234 G N -0.471 108.220 108.800 -0.182 0.000 3.523 234 G HA2 0.526 4.486 3.960 -0.000 0.000 0.270 234 G HA3 0.526 4.486 3.960 -0.000 0.000 0.270 234 G C 0.669 175.280 174.900 -0.482 0.000 1.134 234 G CA -0.160 44.744 45.100 -0.326 0.000 0.825 234 G HN 0.603 nan 8.290 nan 0.000 0.534 235 G N 0.497 109.042 108.800 -0.425 0.000 2.796 235 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.226 235 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.226 235 G C -0.264 174.594 174.900 -0.071 0.000 1.381 235 G CA -0.279 44.634 45.100 -0.312 0.000 0.867 235 G HN 0.676 nan 8.290 nan 0.000 0.552 236 E N 0.113 120.302 120.200 -0.018 0.000 2.179 236 E HA 0.501 4.851 4.350 -0.000 0.000 0.275 236 E C 1.458 178.167 176.600 0.181 0.000 0.945 236 E CA -0.943 55.534 56.400 0.129 0.000 0.792 236 E CB 2.032 31.873 29.700 0.235 0.000 1.125 236 E HN 0.481 nan 8.360 nan 0.000 0.397 237 L N 1.498 122.822 121.223 0.169 0.000 2.021 237 L HA -0.266 4.074 4.340 -0.000 0.000 0.215 237 L C 2.344 179.264 176.870 0.084 0.000 1.074 237 L CA 2.006 56.930 54.840 0.141 0.000 0.760 237 L CB -0.482 41.587 42.059 0.017 0.000 0.889 237 L HN 0.652 nan 8.230 nan 0.000 0.433 238 F N 0.254 120.233 119.950 0.050 0.000 2.115 238 F HA -0.357 4.170 4.527 -0.000 0.000 0.300 238 F C 2.183 177.997 175.800 0.023 0.000 1.092 238 F CA 1.788 59.799 58.000 0.018 0.000 1.245 238 F CB -0.795 38.236 39.000 0.052 0.000 0.995 238 F HN 0.074 nan 8.300 nan 0.000 0.481 239 F N 1.389 120.872 119.950 -0.778 0.000 2.010 239 F HA -0.253 4.273 4.527 -0.000 0.000 0.296 239 F C 2.813 178.277 175.800 -0.559 0.000 1.146 239 F CA 2.521 60.054 58.000 -0.778 0.000 1.181 239 F CB -1.231 37.514 39.000 -0.424 0.000 0.965 239 F HN 0.045 nan 8.300 nan 0.000 0.480 240 H N 0.169 119.098 119.070 -0.235 0.000 2.319 240 H HA -0.194 4.362 4.556 -0.000 0.000 0.297 240 H C 2.281 177.369 175.328 -0.401 0.000 1.097 240 H CA 1.941 57.805 56.048 -0.306 0.000 1.285 240 H CB -1.045 28.680 29.762 -0.062 0.000 1.368 240 H HN 0.376 nan 8.280 nan 0.000 0.495 241 L N 1.545 122.552 121.223 -0.360 0.000 2.042 241 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 241 L C 2.498 179.042 176.870 -0.545 0.000 1.076 241 L CA 2.185 56.581 54.840 -0.739 0.000 0.749 241 L CB -0.883 40.771 42.059 -0.676 0.000 0.893 241 L HN 0.277 nan 8.230 nan 0.000 0.432 242 S N -1.055 114.318 115.700 -0.546 0.000 2.447 242 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 242 S C 1.871 176.242 174.600 -0.382 0.000 1.006 242 S CA 0.626 58.565 58.200 -0.434 0.000 0.957 242 S CB -0.651 62.258 63.200 -0.485 0.000 0.773 242 S HN 0.541 nan 8.310 nan 0.000 0.507 243 R N 0.953 121.173 120.500 -0.467 0.000 2.319 243 R HA 0.236 4.576 4.340 -0.000 0.000 0.204 243 R C 0.680 176.850 176.300 -0.217 0.000 0.954 243 R CA 0.507 56.393 56.100 -0.356 0.000 1.066 243 R CB -0.036 29.991 30.300 -0.455 0.000 0.991 243 R HN 0.590 nan 8.270 nan 0.000 0.486 244 E N -0.839 119.227 120.200 -0.222 0.000 2.712 244 E HA 0.056 4.406 4.350 -0.000 0.000 0.221 244 E C 0.149 176.655 176.600 -0.157 0.000 0.943 244 E CA -0.205 56.111 56.400 -0.140 0.000 1.259 244 E CB 0.679 30.348 29.700 -0.052 0.000 1.167 244 E HN -0.034 nan 8.360 nan 0.000 0.569 245 R N -0.096 120.282 120.500 -0.203 0.000 1.732 245 R HA -0.237 4.103 4.340 -0.000 0.000 0.091 245 R C -0.421 175.751 176.300 -0.215 0.000 0.933 245 R CA 2.361 58.353 56.100 -0.179 0.000 1.938 245 R CB -1.271 28.959 30.300 -0.117 0.000 0.530 245 R HN 0.112 nan 8.270 nan 0.000 0.704 246 V N -1.313 118.488 119.914 -0.188 0.000 3.114 246 V HA 0.694 4.814 4.120 -0.000 0.000 0.308 246 V C -0.301 175.771 176.094 -0.038 0.000 1.168 246 V CA -0.637 61.564 62.300 -0.165 0.000 1.015 246 V CB 1.940 33.710 31.823 -0.089 0.000 1.050 246 V HN 0.096 nan 8.190 nan 0.000 0.433 247 F N -0.063 119.860 119.950 -0.046 0.000 2.572 247 F HA 0.696 5.223 4.527 -0.000 0.000 0.342 247 F C 0.832 176.617 175.800 -0.025 0.000 1.064 247 F CA -1.117 56.869 58.000 -0.022 0.000 1.008 247 F CB 1.692 40.715 39.000 0.038 0.000 1.303 247 F HN 0.432 nan 8.300 nan 0.000 0.492 248 T N 0.843 115.497 114.554 0.167 0.000 2.889 248 T HA 0.108 4.458 4.350 -0.000 0.000 0.291 248 T C 1.064 175.804 174.700 0.067 0.000 0.995 248 T CA -0.365 61.770 62.100 0.059 0.000 1.092 248 T CB 0.616 69.477 68.868 -0.012 0.000 0.954 248 T HN 0.475 nan 8.240 nan 0.000 0.506 249 E N 1.215 121.451 120.200 0.060 0.000 2.444 249 E HA -0.192 4.157 4.350 -0.000 0.000 0.204 249 E C 1.445 178.134 176.600 0.148 0.000 1.049 249 E CA 0.792 57.266 56.400 0.124 0.000 0.872 249 E CB 0.233 30.006 29.700 0.122 0.000 0.791 249 E HN 0.478 nan 8.360 nan 0.000 0.548 250 E N 0.058 120.272 120.200 0.024 0.000 2.152 250 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 250 E C 1.902 178.471 176.600 -0.052 0.000 0.934 250 E CA 0.082 56.452 56.400 -0.049 0.000 0.869 250 E CB -0.084 29.549 29.700 -0.110 0.000 0.842 250 E HN 0.091 nan 8.360 nan 0.000 0.472 251 R N 0.929 121.359 120.500 -0.117 0.000 2.091 251 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 251 R C 2.052 178.252 176.300 -0.167 0.000 1.136 251 R CA 1.365 57.295 56.100 -0.283 0.000 0.959 251 R CB -0.118 29.947 30.300 -0.392 0.000 0.856 251 R HN 0.091 nan 8.270 nan 0.000 0.437 252 A N 0.840 123.716 122.820 0.092 0.000 1.834 252 A HA -0.238 4.081 4.320 -0.000 0.000 0.216 252 A C 2.551 180.284 177.584 0.250 0.000 1.203 252 A CA 2.693 54.893 52.037 0.272 0.000 0.621 252 A CB -1.221 17.910 19.000 0.219 0.000 0.841 252 A HN 0.527 nan 8.150 nan 0.000 0.446 253 R N -1.228 119.452 120.500 0.300 0.000 2.165 253 R HA -0.263 4.076 4.340 -0.000 0.000 0.254 253 R C 2.080 178.544 176.300 0.273 0.000 1.153 253 R CA 2.423 58.751 56.100 0.381 0.000 0.971 253 R CB -2.082 28.280 30.300 0.103 0.000 0.878 253 R HN 0.791 nan 8.270 nan 0.000 0.449 254 F N 0.466 120.349 119.950 -0.112 0.000 2.025 254 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 254 F C 2.233 177.930 175.800 -0.171 0.000 1.132 254 F CA 1.892 59.739 58.000 -0.255 0.000 1.191 254 F CB -0.634 38.028 39.000 -0.563 0.000 0.963 254 F HN 0.313 nan 8.300 nan 0.000 0.481 255 Y N 0.665 120.995 120.300 0.051 0.000 2.165 255 Y HA -0.062 4.487 4.550 -0.000 0.000 0.286 255 Y C 2.837 178.722 175.900 -0.025 0.000 1.155 255 Y CA 0.996 59.047 58.100 -0.081 0.000 1.164 255 Y CB -1.625 36.878 38.460 0.072 0.000 0.978 255 Y HN 0.172 nan 8.280 nan 0.000 0.513 256 G N -0.466 108.522 108.800 0.314 0.000 2.450 256 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 256 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 256 G C 1.898 177.006 174.900 0.347 0.000 1.130 256 G CA 1.188 46.521 45.100 0.388 0.000 0.760 256 G HN 0.506 nan 8.290 nan 0.000 0.557 257 A N 0.822 123.808 122.820 0.277 0.000 1.898 257 A HA 0.083 4.402 4.320 -0.000 0.000 0.214 257 A C 2.174 179.797 177.584 0.065 0.000 1.183 257 A CA 1.599 53.726 52.037 0.150 0.000 0.622 257 A CB -0.259 18.705 19.000 -0.060 0.000 0.824 257 A HN 0.425 nan 8.150 nan 0.000 0.444 258 E N -0.031 119.992 120.200 -0.294 0.000 2.110 258 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 258 E C 1.894 178.347 176.600 -0.245 0.000 0.988 258 E CA 1.195 57.188 56.400 -0.678 0.000 0.804 258 E CB -0.345 28.395 29.700 -1.599 0.000 0.745 258 E HN 0.695 nan 8.360 nan 0.000 0.458 259 I N 0.997 121.495 120.570 -0.119 0.000 2.142 259 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 259 I C 2.484 178.614 176.117 0.021 0.000 1.078 259 I CA 0.840 62.117 61.300 -0.038 0.000 1.343 259 I CB -0.369 37.637 38.000 0.011 0.000 1.046 259 I HN -0.050 nan 8.210 nan 0.000 0.405 260 V N 0.310 120.293 119.914 0.115 0.000 2.370 260 V HA -0.363 3.756 4.120 -0.000 0.000 0.252 260 V C 2.645 178.764 176.094 0.042 0.000 1.068 260 V CA 2.355 64.740 62.300 0.142 0.000 1.061 260 V CB -0.782 31.018 31.823 -0.038 0.000 0.656 260 V HN 0.518 nan 8.190 nan 0.000 0.455 261 S N -0.226 115.552 115.700 0.130 0.000 2.356 261 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 261 S C 2.169 176.864 174.600 0.158 0.000 1.032 261 S CA 1.645 59.980 58.200 0.224 0.000 1.005 261 S CB -0.373 63.133 63.200 0.510 0.000 0.867 261 S HN 0.632 nan 8.310 nan 0.000 0.449 262 A N 1.493 124.310 122.820 -0.004 0.000 1.908 262 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 262 A C 2.259 179.652 177.584 -0.318 0.000 1.181 262 A CA 1.633 53.375 52.037 -0.492 0.000 0.627 262 A CB -0.835 17.939 19.000 -0.378 0.000 0.818 262 A HN 0.604 nan 8.150 nan 0.000 0.445 263 L N -1.095 119.955 121.223 -0.290 0.000 2.156 263 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 263 L C 2.614 179.195 176.870 -0.482 0.000 1.095 263 L CA 1.517 56.059 54.840 -0.497 0.000 0.770 263 L CB -0.489 41.071 42.059 -0.831 0.000 0.914 263 L HN 0.631 nan 8.230 nan 0.000 0.439 264 E N -0.038 120.055 120.200 -0.179 0.000 2.077 264 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 264 E C 2.217 178.821 176.600 0.006 0.000 0.989 264 E CA 1.283 57.643 56.400 -0.068 0.000 0.800 264 E CB -0.172 29.513 29.700 -0.025 0.000 0.746 264 E HN 0.383 nan 8.360 nan 0.000 0.452 265 Y N 1.292 121.564 120.300 -0.047 0.000 2.070 265 Y HA -0.246 4.304 4.550 -0.000 0.000 0.280 265 Y C 2.068 177.975 175.900 0.010 0.000 1.148 265 Y CA 1.992 60.106 58.100 0.024 0.000 1.125 265 Y CB -0.411 38.126 38.460 0.127 0.000 0.975 265 Y HN 0.042 nan 8.280 nan 0.000 0.492 266 L N -0.947 120.291 121.223 0.024 0.000 2.012 266 L HA -0.316 4.023 4.340 -0.000 0.000 0.210 266 L C 2.387 179.308 176.870 0.085 0.000 1.073 266 L CA 1.954 56.810 54.840 0.028 0.000 0.748 266 L CB -0.831 41.278 42.059 0.083 0.000 0.891 266 L HN 0.396 nan 8.230 nan 0.000 0.431 267 H N -1.134 117.892 119.070 -0.073 0.000 2.491 267 H HA -0.088 4.468 4.556 -0.000 0.000 0.290 267 H C 2.489 177.780 175.328 -0.062 0.000 1.050 267 H CA 0.854 56.872 56.048 -0.050 0.000 1.309 267 H CB 0.184 29.945 29.762 -0.002 0.000 1.392 267 H HN 0.455 nan 8.280 nan 0.000 0.554 268 S N 0.828 116.535 115.700 0.011 0.000 2.406 268 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 268 S C 1.864 176.398 174.600 -0.111 0.000 1.020 268 S CA 0.368 58.532 58.200 -0.061 0.000 0.965 268 S CB 0.101 63.227 63.200 -0.123 0.000 0.798 268 S HN 0.216 nan 8.310 nan 0.000 0.488 269 R N 1.516 121.913 120.500 -0.171 0.000 2.319 269 R HA 0.156 4.496 4.340 -0.000 0.000 0.204 269 R C -0.046 176.212 176.300 -0.069 0.000 0.954 269 R CA 0.461 56.472 56.100 -0.149 0.000 1.066 269 R CB -1.401 28.781 30.300 -0.196 0.000 0.991 269 R HN 0.504 nan 8.270 nan 0.000 0.486 270 D N 0.169 120.544 120.400 -0.042 0.000 2.705 270 D HA -0.156 4.484 4.640 -0.000 0.000 0.240 270 D C -1.347 174.930 176.300 -0.039 0.000 1.137 270 D CA 0.479 54.457 54.000 -0.036 0.000 0.677 270 D CB -0.921 39.858 40.800 -0.035 0.000 1.049 270 D HN -0.071 nan 8.370 nan 0.000 0.427 271 V N 1.175 121.076 119.914 -0.021 0.000 2.525 271 V HA 0.378 4.497 4.120 -0.000 0.000 0.299 271 V C 0.425 176.521 176.094 0.004 0.000 1.034 271 V CA -0.893 61.403 62.300 -0.007 0.000 0.863 271 V CB 2.249 34.089 31.823 0.029 0.000 0.999 271 V HN 0.039 nan 8.190 nan 0.000 0.423 272 V N 5.653 125.541 119.914 -0.044 0.000 2.385 272 V HA 0.163 4.283 4.120 -0.000 0.000 0.269 272 V C 0.784 176.901 176.094 0.038 0.000 1.043 272 V CA -0.093 62.175 62.300 -0.054 0.000 0.906 272 V CB 0.893 32.671 31.823 -0.074 0.000 0.995 272 V HN 0.902 nan 8.190 nan 0.000 0.467 273 Y N 4.851 125.138 120.300 -0.022 0.000 2.165 273 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 273 Y C 2.162 178.050 175.900 -0.021 0.000 1.155 273 Y CA 2.128 60.209 58.100 -0.031 0.000 1.164 273 Y CB -0.031 38.403 38.460 -0.043 0.000 0.978 273 Y HN 0.722 nan 8.280 nan 0.000 0.513 274 R N -1.734 118.791 120.500 0.041 0.000 3.928 274 R HA -0.268 4.072 4.340 -0.000 0.000 0.417 274 R C -0.192 176.137 176.300 0.049 0.000 0.647 274 R CA 1.786 57.921 56.100 0.057 0.000 1.610 274 R CB -1.809 28.442 30.300 -0.082 0.000 2.164 274 R HN 0.334 nan 8.270 nan 0.000 0.406 275 D N 0.084 120.450 120.400 -0.056 0.000 2.670 275 D HA 0.214 4.854 4.640 -0.000 0.000 0.255 275 D C -0.535 175.933 176.300 0.279 0.000 1.286 275 D CA -0.147 53.880 54.000 0.045 0.000 0.830 275 D CB 0.407 41.113 40.800 -0.157 0.000 1.065 275 D HN 0.057 nan 8.370 nan 0.000 0.486 276 I N 2.683 123.437 120.570 0.306 0.000 2.347 276 I HA 0.163 4.333 4.170 -0.000 0.000 0.294 276 I C 0.371 176.567 176.117 0.131 0.000 1.090 276 I CA 0.024 61.441 61.300 0.195 0.000 1.314 276 I CB -0.760 37.299 38.000 0.098 0.000 1.423 276 I HN 0.101 nan 8.210 nan 0.000 0.503 277 K N 4.201 124.665 120.400 0.107 0.000 2.568 277 K HA 0.257 4.577 4.320 -0.000 0.000 0.273 277 K C 0.248 176.889 176.600 0.068 0.000 0.951 277 K CA -0.895 55.442 56.287 0.083 0.000 0.854 277 K CB 1.321 33.886 32.500 0.108 0.000 1.424 277 K HN 0.051 nan 8.250 nan 0.000 0.427 278 L N 1.562 122.820 121.223 0.058 0.000 2.151 278 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 278 L C 1.429 178.363 176.870 0.107 0.000 1.084 278 L CA 2.156 57.043 54.840 0.078 0.000 0.764 278 L CB -0.652 41.460 42.059 0.088 0.000 0.891 278 L HN 0.826 nan 8.230 nan 0.000 0.435 279 E N -1.082 119.168 120.200 0.084 0.000 2.285 279 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 279 E C 1.558 178.202 176.600 0.073 0.000 0.997 279 E CA 0.941 57.388 56.400 0.077 0.000 0.845 279 E CB -0.383 29.340 29.700 0.038 0.000 0.782 279 E HN 0.509 nan 8.360 nan 0.000 0.491 280 N N -0.205 118.524 118.700 0.049 0.000 2.383 280 N HA 0.129 4.868 4.740 -0.000 0.000 0.192 280 N C -0.788 174.708 175.510 -0.024 0.000 1.141 280 N CA 0.153 53.199 53.050 -0.007 0.000 0.851 280 N CB 0.285 38.797 38.487 0.042 0.000 0.976 280 N HN 0.072 nan 8.380 nan 0.000 0.465 281 L N 0.608 121.840 121.223 0.016 0.000 2.313 281 L HA 0.515 4.855 4.340 -0.000 0.000 0.283 281 L C -0.291 176.588 176.870 0.014 0.000 1.013 281 L CA -0.246 54.592 54.840 -0.003 0.000 0.816 281 L CB 1.488 43.539 42.059 -0.012 0.000 1.236 281 L HN -0.061 nan 8.230 nan 0.000 0.419 282 M N 3.623 123.217 119.600 -0.011 0.000 2.658 282 M HA 0.569 5.049 4.480 -0.000 0.000 0.295 282 M C -1.106 175.196 176.300 0.002 0.000 1.248 282 M CA -0.701 54.597 55.300 -0.002 0.000 0.843 282 M CB 3.074 35.645 32.600 -0.049 0.000 1.749 282 M HN 0.390 nan 8.290 nan 0.000 0.464 283 L N 1.209 122.444 121.223 0.019 0.000 2.325 283 L HA 0.435 4.775 4.340 -0.000 0.000 0.278 283 L C -0.558 176.318 176.870 0.011 0.000 1.023 283 L CA -0.969 53.900 54.840 0.048 0.000 0.811 283 L CB 1.573 43.677 42.059 0.075 0.000 1.249 283 L HN 0.668 nan 8.230 nan 0.000 0.431 284 D N 0.766 121.205 120.400 0.065 0.000 2.387 284 D HA 0.097 4.737 4.640 -0.000 0.000 0.251 284 D C 0.856 177.165 176.300 0.015 0.000 1.141 284 D CA -0.829 53.194 54.000 0.038 0.000 0.987 284 D CB 0.702 41.558 40.800 0.093 0.000 1.116 284 D HN 0.554 nan 8.370 nan 0.000 0.491 285 K N -0.230 120.167 120.400 -0.004 0.000 2.318 285 K HA -0.262 4.058 4.320 -0.000 0.000 0.204 285 K C 0.131 176.720 176.600 -0.019 0.000 1.044 285 K CA 1.709 57.986 56.287 -0.018 0.000 0.932 285 K CB -0.301 32.193 32.500 -0.011 0.000 0.734 285 K HN 0.345 nan 8.250 nan 0.000 0.473 286 D N -0.565 119.851 120.400 0.028 0.000 2.389 286 D HA 0.072 4.712 4.640 -0.000 0.000 0.206 286 D C 1.051 177.319 176.300 -0.054 0.000 1.055 286 D CA 0.923 54.935 54.000 0.021 0.000 0.856 286 D CB 1.030 41.920 40.800 0.151 0.000 0.957 286 D HN 0.540 nan 8.370 nan 0.000 0.509 287 G N 0.925 109.717 108.800 -0.015 0.000 2.163 287 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.213 287 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.213 287 G C 0.131 175.103 174.900 0.120 0.000 0.991 287 G CA -0.452 44.644 45.100 -0.008 0.000 0.653 287 G HN 0.325 nan 8.290 nan 0.000 0.518 288 H N 0.117 119.337 119.070 0.251 0.000 2.527 288 H HA 0.404 4.960 4.556 -0.000 0.000 0.321 288 H C 1.023 176.479 175.328 0.214 0.000 1.087 288 H CA -0.350 55.877 56.048 0.297 0.000 1.337 288 H CB 1.290 31.237 29.762 0.308 0.000 1.440 288 H HN 0.255 nan 8.280 nan 0.000 0.490 289 I N 3.047 123.765 120.570 0.247 0.000 2.872 289 I HA -0.107 4.063 4.170 -0.000 0.000 0.291 289 I C 0.281 176.500 176.117 0.169 0.000 1.216 289 I CA 0.730 62.096 61.300 0.110 0.000 1.424 289 I CB 0.281 38.264 38.000 -0.029 0.000 1.351 289 I HN 0.236 nan 8.210 nan 0.000 0.592 290 K N 7.836 128.290 120.400 0.089 0.000 2.640 290 K HA 0.418 4.738 4.320 -0.000 0.000 0.245 290 K C -0.918 175.684 176.600 0.003 0.000 0.962 290 K CA -0.486 55.851 56.287 0.083 0.000 0.896 290 K CB 1.518 34.050 32.500 0.055 0.000 1.147 290 K HN 0.458 nan 8.250 nan 0.000 0.445 291 I N 2.497 123.053 120.570 -0.022 0.000 2.483 291 I HA 0.014 4.184 4.170 -0.000 0.000 0.291 291 I C 1.022 177.091 176.117 -0.079 0.000 1.112 291 I CA 0.329 61.572 61.300 -0.094 0.000 1.350 291 I CB 0.560 38.417 38.000 -0.238 0.000 1.419 291 I HN 0.273 nan 8.210 nan 0.000 0.523 292 T N 4.381 118.860 114.554 -0.126 0.000 2.847 292 T HA 0.075 4.424 4.350 -0.000 0.000 0.279 292 T C 0.212 174.750 174.700 -0.271 0.000 0.984 292 T CA -0.287 61.640 62.100 -0.288 0.000 0.988 292 T CB 0.845 69.375 68.868 -0.563 0.000 1.040 292 T HN 0.535 nan 8.240 nan 0.000 0.528 293 D N 2.304 122.463 120.400 -0.403 0.000 2.930 293 D HA 0.342 4.982 4.640 -0.000 0.000 0.304 293 D C -0.976 175.305 176.300 -0.030 0.000 1.298 293 D CA -0.282 53.632 54.000 -0.144 0.000 0.949 293 D CB -0.612 40.188 40.800 0.001 0.000 1.013 293 D HN 0.431 nan 8.370 nan 0.000 0.510 294 F N -2.074 117.907 119.950 0.052 0.000 3.069 294 F HA 0.459 4.986 4.527 -0.000 0.000 0.333 294 F C -0.748 175.116 175.800 0.106 0.000 1.111 294 F CA -1.594 56.447 58.000 0.067 0.000 0.868 294 F CB 0.360 39.434 39.000 0.124 0.000 1.409 294 F HN -0.101 nan 8.300 nan 0.000 0.450 295 G N 0.554 109.627 108.800 0.455 0.000 2.415 295 G HA2 0.834 4.793 3.960 -0.000 0.000 0.327 295 G HA3 0.834 4.793 3.960 -0.000 0.000 0.327 295 G C -0.733 174.368 174.900 0.335 0.000 1.182 295 G CA -0.250 45.032 45.100 0.302 0.000 0.924 295 G HN 1.373 nan 8.290 nan 0.000 0.470 314 P HA 0.316 nan 4.420 nan 0.000 0.267 314 P C -0.059 177.371 177.300 0.216 0.000 1.209 314 P CA -0.198 63.064 63.100 0.270 0.000 0.763 314 P CB 0.451 32.305 31.700 0.257 0.000 0.816 315 E N 1.780 122.052 120.200 0.121 0.000 2.384 315 E HA 0.023 4.373 4.350 -0.000 0.000 0.266 315 E C -0.757 175.903 176.600 0.100 0.000 1.012 315 E CA 0.300 56.788 56.400 0.146 0.000 0.901 315 E CB 0.382 30.146 29.700 0.106 0.000 0.967 315 E HN 0.449 nan 8.360 nan 0.000 0.435 316 Y N 2.628 123.022 120.300 0.158 0.000 2.747 316 Y HA 0.217 4.767 4.550 -0.000 0.000 0.362 316 Y C 0.036 176.153 175.900 0.363 0.000 1.026 316 Y CA -0.331 57.916 58.100 0.246 0.000 1.135 316 Y CB 0.382 38.974 38.460 0.220 0.000 1.175 316 Y HN 0.298 nan 8.280 nan 0.000 0.643 317 L N 1.693 123.076 121.223 0.267 0.000 2.467 317 L HA 0.331 4.670 4.340 -0.000 0.000 0.270 317 L C 0.984 177.770 176.870 -0.141 0.000 1.205 317 L CA -0.595 54.313 54.840 0.113 0.000 0.828 317 L CB 0.487 42.532 42.059 -0.024 0.000 1.101 317 L HN 0.473 nan 8.230 nan 0.000 0.479 318 A N 4.014 126.522 122.820 -0.519 0.000 2.466 318 A HA 0.202 4.522 4.320 -0.000 0.000 0.238 318 A C -1.303 175.749 177.584 -0.888 0.000 1.074 318 A CA -0.934 50.304 52.037 -1.333 0.000 0.774 318 A CB -0.228 18.273 19.000 -0.832 0.000 1.015 318 A HN 0.662 nan 8.150 nan 0.000 0.498 319 P HA -0.197 nan 4.420 nan 0.000 0.218 319 P C 0.985 178.035 177.300 -0.416 0.000 1.149 319 P CA 1.540 64.294 63.100 -0.576 0.000 0.817 319 P CB 0.040 31.444 31.700 -0.493 0.000 0.785 320 E N 0.190 120.154 120.200 -0.394 0.000 2.347 320 E HA -0.054 4.295 4.350 -0.000 0.000 0.196 320 E C 1.832 178.255 176.600 -0.295 0.000 1.008 320 E CA 0.750 56.985 56.400 -0.275 0.000 0.852 320 E CB -1.186 28.386 29.700 -0.214 0.000 0.783 320 E HN 0.115 nan 8.360 nan 0.000 0.505 321 V N 1.524 121.196 119.914 -0.404 0.000 2.407 321 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 321 V C 2.535 178.476 176.094 -0.254 0.000 1.041 321 V CA 0.985 63.006 62.300 -0.466 0.000 1.040 321 V CB -0.386 31.037 31.823 -0.667 0.000 0.671 321 V HN 0.189 nan 8.190 nan 0.000 0.455 322 L N -0.189 120.890 121.223 -0.240 0.000 2.027 322 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 322 L C 2.550 179.385 176.870 -0.059 0.000 1.074 322 L CA 2.061 56.823 54.840 -0.131 0.000 0.745 322 L CB -0.418 41.460 42.059 -0.302 0.000 0.898 322 L HN 0.409 nan 8.230 nan 0.000 0.433 323 E N -0.489 119.624 120.200 -0.144 0.000 2.122 323 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 323 E C 0.354 176.931 176.600 -0.038 0.000 0.977 323 E CA 0.911 57.267 56.400 -0.075 0.000 0.820 323 E CB 0.478 30.104 29.700 -0.123 0.000 0.770 323 E HN 0.377 nan 8.360 nan 0.000 0.462 324 D N -0.078 120.280 120.400 -0.070 0.000 2.620 324 D HA 0.030 4.670 4.640 -0.000 0.000 0.260 324 D C -0.397 175.883 176.300 -0.034 0.000 1.367 324 D CA -0.144 53.831 54.000 -0.042 0.000 0.805 324 D CB 0.197 40.969 40.800 -0.046 0.000 1.096 324 D HN 0.089 nan 8.370 nan 0.000 0.488 325 N N 2.067 120.741 118.700 -0.043 0.000 2.686 325 N HA -0.238 4.501 4.740 -0.000 0.000 0.249 325 N C -0.890 174.639 175.510 0.030 0.000 1.082 325 N CA 0.527 53.581 53.050 0.006 0.000 0.725 325 N CB -0.674 37.859 38.487 0.077 0.000 1.009 325 N HN 0.144 nan 8.380 nan 0.000 0.545 326 D N 0.213 120.558 120.400 -0.091 0.000 2.380 326 D HA 0.148 4.788 4.640 -0.000 0.000 0.230 326 D C -0.870 175.351 176.300 -0.132 0.000 1.154 326 D CA -0.188 53.779 54.000 -0.054 0.000 0.859 326 D CB -0.038 40.719 40.800 -0.071 0.000 1.045 326 D HN 0.248 nan 8.370 nan 0.000 0.495 327 Y N 2.626 122.892 120.300 -0.057 0.000 2.907 327 Y HA 0.453 5.003 4.550 -0.000 0.000 0.332 327 Y C 1.139 176.996 175.900 -0.072 0.000 1.211 327 Y CA -0.584 57.478 58.100 -0.063 0.000 1.387 327 Y CB 1.187 39.608 38.460 -0.064 0.000 1.396 327 Y HN 0.371 nan 8.280 nan 0.000 0.519 328 G N 0.731 109.543 108.800 0.019 0.000 2.557 328 G HA2 0.271 4.231 3.960 -0.000 0.000 0.302 328 G HA3 0.271 4.231 3.960 -0.000 0.000 0.302 328 G C 0.695 175.550 174.900 -0.075 0.000 1.311 328 G CA -0.767 44.320 45.100 -0.023 0.000 1.030 328 G HN 0.503 nan 8.290 nan 0.000 0.509 329 R N -0.317 120.091 120.500 -0.154 0.000 2.136 329 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 329 R C 2.933 179.164 176.300 -0.116 0.000 1.131 329 R CA 2.107 58.004 56.100 -0.338 0.000 0.937 329 R CB -0.777 29.383 30.300 -0.234 0.000 0.863 329 R HN 0.521 nan 8.270 nan 0.000 0.435 330 A N 1.006 123.874 122.820 0.081 0.000 2.023 330 A HA -0.240 4.080 4.320 -0.000 0.000 0.223 330 A C 2.386 180.078 177.584 0.181 0.000 1.180 330 A CA 2.249 54.422 52.037 0.227 0.000 0.659 330 A CB -1.140 17.962 19.000 0.171 0.000 0.817 330 A HN 0.362 nan 8.150 nan 0.000 0.466 331 V N -2.478 117.474 119.914 0.064 0.000 2.720 331 V HA -0.186 3.934 4.120 -0.000 0.000 0.256 331 V C 1.563 177.750 176.094 0.154 0.000 1.082 331 V CA 2.370 64.722 62.300 0.088 0.000 1.101 331 V CB -0.718 31.092 31.823 -0.022 0.000 0.693 331 V HN 0.440 nan 8.190 nan 0.000 0.479 332 D N -0.165 120.241 120.400 0.009 0.000 2.183 332 D HA -0.088 4.551 4.640 -0.000 0.000 0.203 332 D C 1.793 178.014 176.300 -0.132 0.000 0.969 332 D CA 1.572 55.508 54.000 -0.106 0.000 0.842 332 D CB -0.198 40.447 40.800 -0.258 0.000 0.957 332 D HN 0.736 nan 8.370 nan 0.000 0.484 333 W N 0.493 121.926 121.300 0.222 0.000 2.476 333 W HA -0.036 4.624 4.660 -0.000 0.000 0.281 333 W C 2.382 179.001 176.519 0.167 0.000 1.230 333 W CA -0.409 57.032 57.345 0.161 0.000 1.287 333 W CB -0.311 29.239 29.460 0.150 0.000 1.108 333 W HN 0.048 nan 8.180 nan 0.000 0.567 334 W N 1.510 122.952 121.300 0.236 0.000 2.355 334 W HA -0.130 4.530 4.660 -0.000 0.000 0.309 334 W C 1.905 178.492 176.519 0.113 0.000 1.206 334 W CA 2.153 59.586 57.345 0.146 0.000 1.284 334 W CB -1.003 28.514 29.460 0.095 0.000 1.145 334 W HN -0.047 nan 8.180 nan 0.000 0.502 335 G N 1.818 110.753 108.800 0.224 0.000 2.440 335 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 335 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 335 G C 1.389 176.297 174.900 0.013 0.000 1.154 335 G CA 1.224 46.382 45.100 0.097 0.000 0.767 335 G HN 0.304 nan 8.290 nan 0.000 0.552 336 L N 1.643 122.919 121.223 0.088 0.000 1.970 336 L HA 0.094 4.434 4.340 -0.000 0.000 0.212 336 L C 2.844 179.738 176.870 0.039 0.000 1.071 336 L CA 2.677 57.588 54.840 0.118 0.000 0.751 336 L CB -1.229 41.017 42.059 0.312 0.000 0.889 336 L HN 0.175 nan 8.230 nan 0.000 0.432 337 G N -0.884 107.917 108.800 0.002 0.000 2.514 337 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 337 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 337 G C 1.583 176.366 174.900 -0.194 0.000 1.198 337 G CA 1.414 46.453 45.100 -0.103 0.000 0.780 337 G HN 0.364 nan 8.290 nan 0.000 0.565 338 V N 0.366 120.038 119.914 -0.404 0.000 2.380 338 V HA -0.196 3.924 4.120 -0.000 0.000 0.251 338 V C 3.030 178.991 176.094 -0.220 0.000 1.063 338 V CA 1.597 63.627 62.300 -0.452 0.000 1.055 338 V CB -0.356 31.109 31.823 -0.596 0.000 0.657 338 V HN 0.261 nan 8.190 nan 0.000 0.455 339 V N -0.862 118.980 119.914 -0.120 0.000 2.270 339 V HA -0.285 3.834 4.120 -0.000 0.000 0.245 339 V C 2.311 178.407 176.094 0.003 0.000 1.043 339 V CA 2.327 64.605 62.300 -0.037 0.000 1.014 339 V CB -0.482 31.348 31.823 0.011 0.000 0.645 339 V HN 0.441 nan 8.190 nan 0.000 0.447 340 M N -1.404 118.201 119.600 0.008 0.000 2.213 340 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 340 M C 2.246 178.537 176.300 -0.014 0.000 1.062 340 M CA 1.921 57.225 55.300 0.006 0.000 1.105 340 M CB -0.499 32.073 32.600 -0.046 0.000 1.385 340 M HN 0.466 nan 8.290 nan 0.000 0.417 341 Y N 1.192 121.396 120.300 -0.160 0.000 2.207 341 Y HA -0.262 4.287 4.550 -0.000 0.000 0.287 341 Y C 2.249 178.056 175.900 -0.155 0.000 1.156 341 Y CA 1.950 59.955 58.100 -0.158 0.000 1.182 341 Y CB -0.284 38.060 38.460 -0.194 0.000 0.979 341 Y HN 0.274 nan 8.280 nan 0.000 0.521 342 E N -0.591 119.690 120.200 0.135 0.000 2.106 342 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 342 E C 2.201 178.773 176.600 -0.047 0.000 0.984 342 E CA 1.151 57.578 56.400 0.045 0.000 0.806 342 E CB -0.137 29.544 29.700 -0.031 0.000 0.750 342 E HN 0.527 nan 8.360 nan 0.000 0.458 343 M N -0.356 119.224 119.600 -0.035 0.000 2.067 343 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 343 M C 2.163 178.441 176.300 -0.036 0.000 1.069 343 M CA 1.626 56.905 55.300 -0.036 0.000 1.117 343 M CB -0.066 32.628 32.600 0.157 0.000 1.334 343 M HN 0.163 nan 8.290 nan 0.000 0.407 344 M N -1.788 117.775 119.600 -0.062 0.000 2.556 344 M HA -0.049 4.430 4.480 -0.000 0.000 0.245 344 M C 1.306 177.505 176.300 -0.169 0.000 1.128 344 M CA 0.357 55.601 55.300 -0.094 0.000 1.069 344 M CB 0.194 32.710 32.600 -0.140 0.000 1.469 344 M HN 0.365 nan 8.290 nan 0.000 0.494 345 C N -0.899 118.274 119.300 -0.211 0.000 3.364 345 C HA 0.412 4.872 4.460 -0.000 0.000 0.340 345 C C 1.782 176.670 174.990 -0.170 0.000 1.336 345 C CA 0.079 58.957 59.018 -0.233 0.000 1.778 345 C CB -0.112 27.386 27.740 -0.403 0.000 2.398 345 C HN 0.748 nan 8.230 nan 0.000 0.667 346 G N 2.160 110.869 108.800 -0.151 0.000 2.168 346 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.263 346 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.263 346 G C 0.019 174.826 174.900 -0.155 0.000 0.977 346 G CA 0.765 45.766 45.100 -0.166 0.000 0.659 346 G HN 0.807 nan 8.290 nan 0.000 0.533 347 R N -1.609 118.817 120.500 -0.123 0.000 2.664 347 R HA 0.666 5.006 4.340 -0.000 0.000 0.266 347 R C -0.456 175.829 176.300 -0.024 0.000 1.046 347 R CA -1.326 54.689 56.100 -0.142 0.000 0.885 347 R CB 0.746 30.728 30.300 -0.529 0.000 1.254 347 R HN 0.131 nan 8.270 nan 0.000 0.465 348 L N 2.484 123.699 121.223 -0.014 0.000 2.467 348 L HA 0.211 4.550 4.340 -0.000 0.000 0.270 348 L C -1.068 175.645 176.870 -0.262 0.000 1.205 348 L CA -1.800 52.911 54.840 -0.214 0.000 0.828 348 L CB 0.594 42.553 42.059 -0.168 0.000 1.101 348 L HN 0.586 nan 8.230 nan 0.000 0.479 349 P HA -0.240 nan 4.420 nan 0.000 0.218 349 P C 0.512 177.504 177.300 -0.514 0.000 1.150 349 P CA 1.913 64.400 63.100 -1.022 0.000 0.841 349 P CB -0.004 30.836 31.700 -1.433 0.000 0.784 350 F N -2.347 117.695 119.950 0.154 0.000 2.841 350 F HA 0.240 4.766 4.527 -0.000 0.000 0.358 350 F C 1.787 177.706 175.800 0.199 0.000 1.261 350 F CA -1.114 56.991 58.000 0.174 0.000 1.233 350 F CB -0.502 38.578 39.000 0.134 0.000 1.008 350 F HN -0.154 nan 8.300 nan 0.000 0.507 351 Y N 0.821 121.250 120.300 0.214 0.000 2.348 351 Y HA -0.299 4.251 4.550 -0.000 0.000 0.285 351 Y C 1.549 177.542 175.900 0.156 0.000 1.173 351 Y CA 2.073 60.279 58.100 0.177 0.000 1.263 351 Y CB -0.814 37.713 38.460 0.112 0.000 0.974 351 Y HN 0.366 nan 8.280 nan 0.000 0.547 352 N N -0.300 117.976 118.700 -0.707 0.000 2.482 352 N HA -0.011 4.729 4.740 -0.000 0.000 0.179 352 N C -0.005 175.382 175.510 -0.205 0.000 1.039 352 N CA -0.140 52.545 53.050 -0.609 0.000 0.884 352 N CB -0.307 37.653 38.487 -0.879 0.000 1.113 352 N HN 0.390 nan 8.380 nan 0.000 0.440 353 Q N 2.115 121.854 119.800 -0.101 0.000 2.244 353 Q HA -0.048 4.292 4.340 -0.000 0.000 0.278 353 Q C -0.050 175.937 176.000 -0.022 0.000 1.093 353 Q CA 0.023 55.797 55.803 -0.049 0.000 0.916 353 Q CB 0.785 29.499 28.738 -0.041 0.000 1.159 353 Q HN 0.236 nan 8.270 nan 0.000 0.384 354 D N 1.489 121.881 120.400 -0.014 0.000 2.779 354 D HA -0.392 4.248 4.640 -0.000 0.000 0.587 354 D C 0.901 177.271 176.300 0.116 0.000 0.565 354 D CA 2.814 56.830 54.000 0.027 0.000 1.496 354 D CB -0.056 40.750 40.800 0.010 0.000 0.194 354 D HN 0.996 nan 8.370 nan 0.000 0.195 355 H N -2.354 116.692 119.070 -0.041 0.000 1.795 355 H HA 0.041 4.596 4.556 -0.000 0.000 0.115 355 H C 0.903 176.201 175.328 -0.050 0.000 0.996 355 H CA 0.805 56.832 56.048 -0.035 0.000 0.412 355 H CB -0.715 29.040 29.762 -0.013 0.000 0.313 355 H HN 0.241 nan 8.280 nan 0.000 0.207 356 E N 0.903 121.140 120.200 0.061 0.000 2.511 356 E HA 0.044 4.393 4.350 -0.000 0.000 0.196 356 E C 1.446 178.012 176.600 -0.056 0.000 1.066 356 E CA 0.370 56.776 56.400 0.010 0.000 0.871 356 E CB 0.225 29.951 29.700 0.044 0.000 0.863 356 E HN 0.293 nan 8.360 nan 0.000 0.520 357 R N 0.254 120.698 120.500 -0.094 0.000 2.299 357 R HA 0.101 4.441 4.340 -0.000 0.000 0.197 357 R C 1.852 178.030 176.300 -0.204 0.000 0.971 357 R CA 0.091 56.114 56.100 -0.128 0.000 1.030 357 R CB 0.075 30.289 30.300 -0.143 0.000 0.932 357 R HN 0.162 nan 8.270 nan 0.000 0.477 358 L N -0.450 120.626 121.223 -0.246 0.000 1.971 358 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 358 L C 1.968 178.720 176.870 -0.196 0.000 1.072 358 L CA 1.725 56.383 54.840 -0.304 0.000 0.758 358 L CB -0.556 41.263 42.059 -0.400 0.000 0.889 358 L HN 0.209 nan 8.230 nan 0.000 0.433 359 F N 1.352 121.172 119.950 -0.217 0.000 2.045 359 F HA -0.357 4.170 4.527 -0.000 0.000 0.297 359 F C 2.350 178.061 175.800 -0.150 0.000 1.114 359 F CA 2.432 60.337 58.000 -0.158 0.000 1.207 359 F CB -0.145 38.781 39.000 -0.123 0.000 0.964 359 F HN 0.125 nan 8.300 nan 0.000 0.486 360 E N 0.513 120.713 120.200 0.001 0.000 2.106 360 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 360 E C 2.269 178.740 176.600 -0.216 0.000 0.984 360 E CA 1.417 57.762 56.400 -0.093 0.000 0.806 360 E CB -0.543 29.152 29.700 -0.008 0.000 0.750 360 E HN 0.464 nan 8.360 nan 0.000 0.458 361 L N 0.519 121.551 121.223 -0.319 0.000 1.961 361 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 361 L C 2.443 179.131 176.870 -0.303 0.000 1.072 361 L CA 1.330 55.843 54.840 -0.544 0.000 0.749 361 L CB -0.514 40.870 42.059 -1.125 0.000 0.889 361 L HN 0.139 nan 8.230 nan 0.000 0.432 362 I N -0.329 120.146 120.570 -0.158 0.000 2.315 362 I HA -0.344 3.825 4.170 -0.000 0.000 0.251 362 I C 2.390 178.496 176.117 -0.017 0.000 1.125 362 I CA 1.431 62.820 61.300 0.148 0.000 1.392 362 I CB -0.237 37.813 38.000 0.083 0.000 1.065 362 I HN 0.269 nan 8.210 nan 0.000 0.424 363 L N -0.675 120.426 121.223 -0.204 0.000 2.102 363 L HA -0.040 4.300 4.340 -0.000 0.000 0.202 363 L C 1.860 178.663 176.870 -0.113 0.000 1.076 363 L CA 1.189 55.892 54.840 -0.229 0.000 0.761 363 L CB -0.107 41.715 42.059 -0.395 0.000 0.921 363 L HN 0.202 nan 8.230 nan 0.000 0.444 364 M N -1.297 118.245 119.600 -0.097 0.000 2.589 364 M HA 0.219 4.699 4.480 -0.000 0.000 0.344 364 M C -0.358 175.939 176.300 -0.005 0.000 1.168 364 M CA -0.026 55.248 55.300 -0.043 0.000 0.956 364 M CB 0.772 33.340 32.600 -0.053 0.000 1.370 364 M HN -0.088 nan 8.290 nan 0.000 0.518 365 E N 2.528 122.751 120.200 0.039 0.000 2.187 365 E HA 0.239 4.589 4.350 -0.000 0.000 0.268 365 E C -0.703 176.034 176.600 0.229 0.000 0.896 365 E CA -0.527 55.934 56.400 0.101 0.000 0.766 365 E CB 1.142 30.842 29.700 0.001 0.000 1.142 365 E HN 0.313 nan 8.360 nan 0.000 0.408 366 E N 4.704 124.996 120.200 0.154 0.000 2.324 366 E HA 0.154 4.503 4.350 -0.000 0.000 0.271 366 E C -0.281 176.359 176.600 0.066 0.000 1.028 366 E CA -0.275 56.191 56.400 0.110 0.000 0.890 366 E CB 0.649 30.387 29.700 0.063 0.000 1.004 366 E HN 0.463 nan 8.360 nan 0.000 0.431 367 I N 3.322 123.859 120.570 -0.055 0.000 2.588 367 I HA 0.108 4.278 4.170 -0.000 0.000 0.283 367 I C 0.759 176.530 176.117 -0.577 0.000 1.119 367 I CA -0.038 61.052 61.300 -0.350 0.000 1.419 367 I CB 0.672 38.434 38.000 -0.398 0.000 1.394 367 I HN 0.599 nan 8.210 nan 0.000 0.562 368 R N 5.596 125.759 120.500 -0.563 0.000 2.589 368 R HA 0.597 4.937 4.340 -0.000 0.000 0.293 368 R C -1.627 174.291 176.300 -0.635 0.000 0.963 368 R CA -0.492 55.278 56.100 -0.550 0.000 0.905 368 R CB 1.201 31.400 30.300 -0.169 0.000 1.144 368 R HN 0.312 nan 8.270 nan 0.000 0.459 369 F N 2.679 122.657 119.950 0.047 0.000 2.522 369 F HA 0.497 5.024 4.527 -0.000 0.000 0.324 369 F C -1.703 174.059 175.800 -0.064 0.000 1.077 369 F CA -2.771 55.199 58.000 -0.050 0.000 0.944 369 F CB 0.850 39.790 39.000 -0.100 0.000 1.175 369 F HN 0.418 nan 8.300 nan 0.000 0.468 370 P HA 0.190 nan 4.420 nan 0.000 0.266 370 P C 0.517 177.832 177.300 0.026 0.000 1.195 370 P CA -0.128 62.977 63.100 0.007 0.000 0.768 370 P CB 0.763 32.427 31.700 -0.060 0.000 0.838 371 R N 0.515 121.027 120.500 0.020 0.000 2.081 371 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 371 R C 1.362 177.662 176.300 -0.001 0.000 1.131 371 R CA 1.511 57.622 56.100 0.019 0.000 0.960 371 R CB -0.905 29.405 30.300 0.016 0.000 0.856 371 R HN 0.496 nan 8.270 nan 0.000 0.436 372 T N 1.480 116.026 114.554 -0.014 0.000 4.612 372 T HA 0.199 4.549 4.350 -0.000 0.000 0.226 372 T C -0.621 174.055 174.700 -0.040 0.000 0.789 372 T CA 0.024 62.109 62.100 -0.025 0.000 0.896 372 T CB -0.636 68.215 68.868 -0.028 0.000 1.419 372 T HN -0.102 nan 8.240 nan 0.000 0.898 373 L N 3.284 124.482 121.223 -0.042 0.000 2.528 373 L HA 0.433 4.773 4.340 -0.000 0.000 0.267 373 L C 0.174 177.009 176.870 -0.058 0.000 0.961 373 L CA -0.332 54.468 54.840 -0.067 0.000 0.866 373 L CB 2.043 44.040 42.059 -0.103 0.000 1.248 373 L HN 0.450 nan 8.230 nan 0.000 0.404 374 S N 5.691 121.366 115.700 -0.040 0.000 2.702 374 S HA 0.056 4.526 4.470 -0.000 0.000 0.314 374 S C -1.292 173.288 174.600 -0.033 0.000 1.244 374 S CA -0.127 58.060 58.200 -0.022 0.000 1.058 374 S CB 0.188 63.393 63.200 0.009 0.000 0.783 374 S HN 0.672 nan 8.310 nan 0.000 0.503 375 P HA -0.245 nan 4.420 nan 0.000 0.219 375 P C 1.258 178.546 177.300 -0.021 0.000 1.144 375 P CA 1.786 64.867 63.100 -0.033 0.000 0.806 375 P CB 0.005 31.693 31.700 -0.020 0.000 0.771 376 E N 0.270 120.483 120.200 0.022 0.000 2.086 376 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 376 E C 2.118 178.800 176.600 0.137 0.000 0.975 376 E CA 0.993 57.459 56.400 0.110 0.000 0.813 376 E CB -1.067 28.708 29.700 0.124 0.000 0.768 376 E HN 0.141 nan 8.360 nan 0.000 0.457 377 A N 2.401 125.254 122.820 0.055 0.000 1.902 377 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 377 A C 2.243 179.612 177.584 -0.358 0.000 1.181 377 A CA 1.840 53.756 52.037 -0.202 0.000 0.623 377 A CB -0.582 18.316 19.000 -0.169 0.000 0.818 377 A HN 0.265 nan 8.150 nan 0.000 0.443 378 K N -0.467 119.739 120.400 -0.323 0.000 2.362 378 K HA -0.043 4.276 4.320 -0.000 0.000 0.200 378 K C 2.023 178.335 176.600 -0.480 0.000 1.046 378 K CA 1.227 57.175 56.287 -0.565 0.000 0.952 378 K CB -0.126 32.156 32.500 -0.363 0.000 0.753 378 K HN 0.396 nan 8.250 nan 0.000 0.466 379 S N 0.265 115.840 115.700 -0.210 0.000 2.371 379 S HA -0.059 4.411 4.470 -0.000 0.000 0.221 379 S C 1.725 176.250 174.600 -0.126 0.000 1.036 379 S CA 0.529 58.705 58.200 -0.040 0.000 0.965 379 S CB -0.196 63.122 63.200 0.198 0.000 0.845 379 S HN 0.355 nan 8.310 nan 0.000 0.475 380 L N 2.319 123.352 121.223 -0.317 0.000 1.943 380 L HA 0.001 4.341 4.340 -0.000 0.000 0.215 380 L C 2.188 178.841 176.870 -0.362 0.000 1.074 380 L CA 1.901 56.391 54.840 -0.583 0.000 0.759 380 L CB -0.978 40.690 42.059 -0.651 0.000 0.888 380 L HN 0.390 nan 8.230 nan 0.000 0.433 381 L N -0.370 120.626 121.223 -0.378 0.000 1.997 381 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 381 L C 2.686 179.494 176.870 -0.103 0.000 1.074 381 L CA 1.583 56.287 54.840 -0.226 0.000 0.763 381 L CB -1.354 40.559 42.059 -0.244 0.000 0.890 381 L HN 0.442 nan 8.230 nan 0.000 0.434 382 A N 0.231 122.900 122.820 -0.253 0.000 2.042 382 A HA -0.200 4.120 4.320 -0.000 0.000 0.222 382 A C 2.317 179.945 177.584 0.073 0.000 1.167 382 A CA 2.148 54.212 52.037 0.046 0.000 0.649 382 A CB -1.109 17.872 19.000 -0.032 0.000 0.809 382 A HN 0.549 nan 8.150 nan 0.000 0.457 383 G N -1.345 107.445 108.800 -0.016 0.000 2.656 383 G HA2 0.177 4.137 3.960 -0.000 0.000 0.211 383 G HA3 0.177 4.137 3.960 -0.000 0.000 0.211 383 G C 1.377 176.299 174.900 0.036 0.000 1.137 383 G CA 0.438 45.546 45.100 0.013 0.000 0.802 383 G HN 0.400 nan 8.290 nan 0.000 0.527 384 L N 0.084 121.308 121.223 0.001 0.000 2.376 384 L HA 0.222 4.561 4.340 -0.000 0.000 0.219 384 L C 1.867 178.823 176.870 0.144 0.000 1.133 384 L CA 0.451 55.330 54.840 0.065 0.000 0.816 384 L CB -0.029 42.036 42.059 0.010 0.000 0.933 384 L HN 0.163 nan 8.230 nan 0.000 0.449 385 L N -1.127 120.170 121.223 0.124 0.000 2.700 385 L HA 0.139 4.479 4.340 -0.000 0.000 0.234 385 L C 0.504 177.621 176.870 0.412 0.000 1.156 385 L CA -0.304 54.663 54.840 0.211 0.000 0.946 385 L CB -0.093 41.973 42.059 0.013 0.000 1.216 385 L HN -0.044 nan 8.230 nan 0.000 0.493 386 K N 1.564 122.141 120.400 0.295 0.000 2.484 386 K HA -0.029 4.291 4.320 -0.000 0.000 0.280 386 K C 0.896 177.640 176.600 0.240 0.000 1.013 386 K CA 0.401 56.825 56.287 0.228 0.000 1.029 386 K CB 0.961 33.554 32.500 0.155 0.000 0.902 386 K HN 0.147 nan 8.250 nan 0.000 0.481 387 K N 0.822 121.319 120.400 0.163 0.000 2.217 387 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 387 K C 0.511 177.099 176.600 -0.021 0.000 1.051 387 K CA 0.709 57.021 56.287 0.041 0.000 0.952 387 K CB 0.172 32.682 32.500 0.018 0.000 0.736 387 K HN 0.451 nan 8.250 nan 0.000 0.453 388 D N 1.029 121.443 120.400 0.023 0.000 2.339 388 D HA 0.039 4.679 4.640 -0.000 0.000 0.241 388 D C -1.664 174.652 176.300 0.025 0.000 1.183 388 D CA -2.428 51.575 54.000 0.005 0.000 0.859 388 D CB 1.348 42.158 40.800 0.018 0.000 1.067 388 D HN -0.094 nan 8.370 nan 0.000 0.484 389 P HA -0.204 nan 4.420 nan 0.000 0.216 389 P C 1.121 178.455 177.300 0.057 0.000 1.153 389 P CA 1.140 64.261 63.100 0.036 0.000 0.858 389 P CB 0.472 32.170 31.700 -0.003 0.000 0.789 390 K N -0.410 120.011 120.400 0.034 0.000 2.160 390 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 390 K C 2.429 179.055 176.600 0.045 0.000 1.047 390 K CA 1.495 57.804 56.287 0.036 0.000 0.930 390 K CB -0.156 32.357 32.500 0.022 0.000 0.720 390 K HN 0.306 nan 8.250 nan 0.000 0.450 391 Q N -0.121 119.709 119.800 0.049 0.000 2.250 391 Q HA 0.008 4.348 4.340 -0.000 0.000 0.200 391 Q C 0.540 176.581 176.000 0.069 0.000 0.941 391 Q CA -0.077 55.758 55.803 0.054 0.000 0.872 391 Q CB 0.205 28.976 28.738 0.054 0.000 0.965 391 Q HN 0.154 nan 8.270 nan 0.000 0.480 392 R N 1.404 121.961 120.500 0.095 0.000 2.705 392 R HA -0.071 4.268 4.340 -0.000 0.000 0.264 392 R C -0.308 176.032 176.300 0.067 0.000 0.988 392 R CA 0.133 56.304 56.100 0.119 0.000 1.103 392 R CB 0.214 30.629 30.300 0.192 0.000 0.950 392 R HN 0.162 nan 8.270 nan 0.000 0.427 393 L N 4.601 125.842 121.223 0.030 0.000 2.407 393 L HA 0.167 4.506 4.340 -0.000 0.000 0.282 393 L C 0.726 177.453 176.870 -0.239 0.000 1.110 393 L CA 1.434 56.231 54.840 -0.072 0.000 0.863 393 L CB 0.354 42.359 42.059 -0.089 0.000 1.207 393 L HN 1.110 nan 8.230 nan 0.000 0.454 394 G N 3.026 111.658 108.800 -0.280 0.000 2.184 394 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.206 394 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.206 394 G C 0.700 175.599 174.900 -0.001 0.000 0.995 394 G CA -0.039 44.721 45.100 -0.566 0.000 0.651 394 G HN 0.840 nan 8.290 nan 0.000 0.511 395 G N 0.173 109.019 108.800 0.077 0.000 3.088 395 G HA2 0.530 4.489 3.960 -0.000 0.000 0.217 395 G HA3 0.530 4.489 3.960 -0.000 0.000 0.217 395 G C 0.839 175.795 174.900 0.094 0.000 1.159 395 G CA 1.070 46.264 45.100 0.157 0.000 0.760 395 G HN 1.125 nan 8.290 nan 0.000 0.550 396 G N 0.479 109.311 108.800 0.052 0.000 2.451 396 G HA2 0.489 4.449 3.960 -0.000 0.000 0.303 396 G HA3 0.489 4.449 3.960 -0.000 0.000 0.303 396 G C -0.646 174.282 174.900 0.046 0.000 1.166 396 G CA -0.990 44.132 45.100 0.038 0.000 0.884 396 G HN -0.077 nan 8.290 nan 0.000 0.514 397 P HA -0.196 nan 4.420 nan 0.000 0.219 397 P C 1.616 178.938 177.300 0.037 0.000 1.144 397 P CA 1.547 64.669 63.100 0.037 0.000 0.806 397 P CB 0.337 32.052 31.700 0.024 0.000 0.771 398 S N -1.508 114.206 115.700 0.023 0.000 2.562 398 S HA -0.025 4.445 4.470 -0.000 0.000 0.221 398 S C 0.843 175.451 174.600 0.012 0.000 0.975 398 S CA 0.654 58.859 58.200 0.008 0.000 0.918 398 S CB -1.023 62.169 63.200 -0.014 0.000 0.772 398 S HN 0.096 nan 8.310 nan 0.000 0.531 399 D N 0.754 121.186 120.400 0.053 0.000 3.292 399 D HA -0.338 4.301 4.640 -0.000 0.000 0.175 399 D C 1.066 177.346 176.300 -0.034 0.000 1.192 399 D CA 1.921 56.002 54.000 0.136 0.000 1.026 399 D CB -1.312 39.651 40.800 0.272 0.000 0.538 399 D HN 0.414 nan 8.370 nan 0.000 0.566 400 A N -0.872 121.985 122.820 0.062 0.000 2.214 400 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 400 A C 1.920 179.299 177.584 -0.341 0.000 1.167 400 A CA 2.557 54.476 52.037 -0.196 0.000 0.670 400 A CB -0.544 18.463 19.000 0.013 0.000 0.797 400 A HN 0.439 nan 8.150 nan 0.000 0.477 401 K N -0.673 119.597 120.400 -0.216 0.000 2.062 401 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 401 K C 1.929 178.424 176.600 -0.175 0.000 1.051 401 K CA 1.471 57.637 56.287 -0.200 0.000 0.941 401 K CB -0.157 32.278 32.500 -0.108 0.000 0.719 401 K HN 0.641 nan 8.250 nan 0.000 0.440 402 E N 0.284 120.385 120.200 -0.165 0.000 2.097 402 E HA -0.199 4.150 4.350 -0.000 0.000 0.196 402 E C 1.884 178.415 176.600 -0.116 0.000 1.000 402 E CA 1.410 57.742 56.400 -0.114 0.000 0.804 402 E CB -0.005 29.619 29.700 -0.126 0.000 0.740 402 E HN 0.040 nan 8.360 nan 0.000 0.454 403 V N 0.703 120.427 119.914 -0.316 0.000 2.548 403 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 403 V C 2.086 178.127 176.094 -0.088 0.000 1.055 403 V CA 1.395 63.528 62.300 -0.279 0.000 1.065 403 V CB -0.276 31.115 31.823 -0.720 0.000 0.681 403 V HN 0.310 nan 8.190 nan 0.000 0.462 404 M N -0.652 118.785 119.600 -0.272 0.000 2.349 404 M HA -0.045 4.435 4.480 -0.000 0.000 0.266 404 M C 1.075 177.596 176.300 0.368 0.000 1.076 404 M CA 1.356 56.558 55.300 -0.163 0.000 1.126 404 M CB -0.059 31.921 32.600 -1.032 0.000 1.392 404 M HN 0.257 nan 8.290 nan 0.000 0.440 405 E N 0.145 120.451 120.200 0.177 0.000 2.411 405 E HA 0.063 4.413 4.350 -0.000 0.000 0.228 405 E C -0.281 176.443 176.600 0.208 0.000 1.169 405 E CA -0.170 56.346 56.400 0.195 0.000 1.421 405 E CB 0.098 29.850 29.700 0.087 0.000 1.333 405 E HN 0.239 nan 8.360 nan 0.000 0.434 406 H N 0.574 119.786 119.070 0.236 0.000 2.533 406 H HA 0.250 4.806 4.556 -0.000 0.000 0.343 406 H C 1.120 176.562 175.328 0.191 0.000 1.160 406 H CA -0.484 55.682 56.048 0.197 0.000 1.218 406 H CB 1.274 31.178 29.762 0.236 0.000 1.566 406 H HN 0.083 nan 8.280 nan 0.000 0.522 407 R N 2.428 122.566 120.500 -0.603 0.000 2.162 407 R HA -0.274 4.066 4.340 -0.000 0.000 0.245 407 R C 1.724 178.009 176.300 -0.025 0.000 1.129 407 R CA 2.496 58.400 56.100 -0.327 0.000 0.940 407 R CB -0.550 29.466 30.300 -0.474 0.000 0.875 407 R HN 0.603 nan 8.270 nan 0.000 0.437 408 F N 0.053 120.098 119.950 0.159 0.000 2.192 408 F HA -0.163 4.364 4.527 -0.000 0.000 0.301 408 F C 0.616 176.282 175.800 -0.223 0.000 1.079 408 F CA 1.324 59.308 58.000 -0.027 0.000 1.303 408 F CB -0.014 38.907 39.000 -0.131 0.000 1.024 408 F HN -0.015 nan 8.300 nan 0.000 0.494 409 F N 0.724 120.736 119.950 0.105 0.000 2.732 409 F HA 0.230 4.757 4.527 -0.000 0.000 0.312 409 F C 1.054 176.824 175.800 -0.049 0.000 1.240 409 F CA -0.368 57.625 58.000 -0.011 0.000 1.211 409 F CB 0.148 39.328 39.000 0.300 0.000 1.331 409 F HN -0.019 nan 8.300 nan 0.000 0.537 410 L N 0.292 121.506 121.223 -0.015 0.000 2.200 410 L HA 0.041 4.381 4.340 -0.000 0.000 0.200 410 L C 2.092 178.910 176.870 -0.087 0.000 1.072 410 L CA 0.990 55.814 54.840 -0.027 0.000 0.787 410 L CB -0.295 41.729 42.059 -0.060 0.000 0.957 410 L HN 0.243 nan 8.230 nan 0.000 0.459 411 S N 0.689 116.300 115.700 -0.148 0.000 2.988 411 S HA 0.129 4.599 4.470 -0.000 0.000 0.237 411 S C 0.410 174.896 174.600 -0.191 0.000 0.989 411 S CA -0.240 57.864 58.200 -0.159 0.000 1.054 411 S CB -1.272 61.817 63.200 -0.185 0.000 0.818 411 S HN 0.276 nan 8.310 nan 0.000 0.526 412 I N 2.292 122.718 120.570 -0.240 0.000 2.404 412 I HA 0.354 4.524 4.170 -0.000 0.000 0.293 412 I C 0.121 175.968 176.117 -0.449 0.000 0.992 412 I CA -0.799 60.232 61.300 -0.447 0.000 1.149 412 I CB 1.344 38.853 38.000 -0.818 0.000 1.315 412 I HN 0.322 nan 8.210 nan 0.000 0.446 413 N N 5.536 124.025 118.700 -0.353 0.000 2.949 413 N HA 0.109 4.849 4.740 -0.000 0.000 0.243 413 N C 0.586 176.018 175.510 -0.130 0.000 1.113 413 N CA -0.354 52.590 53.050 -0.176 0.000 0.980 413 N CB 0.430 38.869 38.487 -0.080 0.000 1.256 413 N HN 0.570 nan 8.380 nan 0.000 0.508 414 W N 0.955 122.261 121.300 0.010 0.000 2.401 414 W HA -0.180 4.479 4.660 -0.000 0.000 0.264 414 W C 2.216 178.744 176.519 0.016 0.000 1.209 414 W CA 0.279 57.627 57.345 0.005 0.000 1.170 414 W CB 0.228 29.683 29.460 -0.009 0.000 1.134 414 W HN 0.569 nan 8.180 nan 0.000 0.587 415 Q N -0.483 119.429 119.800 0.187 0.000 2.204 415 Q HA -0.134 4.206 4.340 -0.000 0.000 0.198 415 Q C 1.672 177.718 176.000 0.077 0.000 0.946 415 Q CA 0.878 56.750 55.803 0.116 0.000 0.859 415 Q CB -0.106 28.677 28.738 0.075 0.000 0.946 415 Q HN 0.205 nan 8.270 nan 0.000 0.474 416 D N -0.054 120.379 120.400 0.055 0.000 2.178 416 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 416 D C 1.903 178.252 176.300 0.082 0.000 0.974 416 D CA 0.674 54.701 54.000 0.045 0.000 0.841 416 D CB 0.187 40.999 40.800 0.020 0.000 0.953 416 D HN 0.040 nan 8.370 nan 0.000 0.478 417 V N 1.554 121.533 119.914 0.109 0.000 2.215 417 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 417 V C 2.806 179.057 176.094 0.262 0.000 1.047 417 V CA 2.123 64.543 62.300 0.201 0.000 0.999 417 V CB -1.046 30.945 31.823 0.280 0.000 0.635 417 V HN 0.185 nan 8.190 nan 0.000 0.450 418 V N -1.091 118.930 119.914 0.178 0.000 2.794 418 V HA -0.251 3.869 4.120 -0.000 0.000 0.260 418 V C 1.945 177.928 176.094 -0.185 0.000 1.103 418 V CA 2.003 64.257 62.300 -0.078 0.000 1.125 418 V CB -0.798 30.956 31.823 -0.116 0.000 0.702 418 V HN 0.663 nan 8.190 nan 0.000 0.494 419 Q N -0.038 119.726 119.800 -0.059 0.000 2.360 419 Q HA 0.143 4.483 4.340 -0.000 0.000 0.202 419 Q C 0.841 176.795 176.000 -0.076 0.000 0.915 419 Q CA 0.234 55.990 55.803 -0.080 0.000 0.943 419 Q CB 0.173 28.894 28.738 -0.028 0.000 1.064 419 Q HN 0.780 nan 8.270 nan 0.000 0.511 420 K N -0.026 120.344 120.400 -0.050 0.000 3.130 420 K HA -0.243 4.077 4.320 -0.000 0.000 0.282 420 K C 0.883 177.535 176.600 0.087 0.000 1.145 420 K CA 0.714 56.941 56.287 -0.100 0.000 0.831 420 K CB -0.510 31.774 32.500 -0.361 0.000 1.226 420 K HN -0.028 nan 8.250 nan 0.000 0.478 421 K N 0.903 121.361 120.400 0.096 0.000 2.097 421 K HA 0.099 4.419 4.320 -0.000 0.000 0.205 421 K C 0.931 177.619 176.600 0.147 0.000 1.050 421 K CA 0.725 57.068 56.287 0.093 0.000 0.938 421 K CB 0.113 32.643 32.500 0.051 0.000 0.718 421 K HN 0.235 nan 8.250 nan 0.000 0.442 422 L N 0.975 122.329 121.223 0.218 0.000 2.492 422 L HA -0.025 4.315 4.340 -0.000 0.000 0.280 422 L C 0.260 177.281 176.870 0.251 0.000 1.240 422 L CA -0.447 54.544 54.840 0.251 0.000 0.831 422 L CB -0.035 42.260 42.059 0.394 0.000 1.100 422 L HN 0.065 nan 8.230 nan 0.000 0.505 423 L N 4.588 125.845 121.223 0.056 0.000 2.282 423 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 423 L C -2.129 174.451 176.870 -0.482 0.000 1.033 423 L CA -1.587 53.179 54.840 -0.124 0.000 0.807 423 L CB 1.185 43.159 42.059 -0.142 0.000 1.209 423 L HN 0.279 nan 8.230 nan 0.000 0.423 424 P HA 0.161 nan 4.420 nan 0.000 0.271 424 P C -2.371 174.470 177.300 -0.766 0.000 1.220 424 P CA -1.177 61.321 63.100 -1.002 0.000 0.768 424 P CB 0.402 31.781 31.700 -0.536 0.000 0.848 425 P HA 0.056 nan 4.420 nan 0.000 0.247 425 P C -0.397 176.752 177.300 -0.252 0.000 1.225 425 P CA 0.539 63.330 63.100 -0.516 0.000 0.768 425 P CB -0.106 31.257 31.700 -0.561 0.000 1.020 426 F N 0.108 119.819 119.950 -0.398 0.000 2.651 426 F HA 0.477 5.003 4.527 -0.000 0.000 0.329 426 F C -1.438 174.226 175.800 -0.227 0.000 1.186 426 F CA -1.252 56.589 58.000 -0.265 0.000 1.046 426 F CB 1.585 40.431 39.000 -0.255 0.000 1.296 426 F HN -0.423 nan 8.300 nan 0.000 0.497 427 K N 7.834 127.633 120.400 -1.000 0.000 2.235 427 K HA 0.639 4.959 4.320 -0.000 0.000 0.266 427 K C -2.767 173.212 176.600 -1.035 0.000 0.980 427 K CA -1.887 53.938 56.287 -0.770 0.000 0.849 427 K CB 1.588 33.839 32.500 -0.415 0.000 1.098 427 K HN 0.321 nan 8.250 nan 0.000 0.445 428 P HA -0.012 nan 4.420 nan 0.000 0.270 428 P C -1.157 176.107 177.300 -0.060 0.000 1.227 428 P CA -0.130 62.825 63.100 -0.242 0.000 0.788 428 P CB 0.474 32.087 31.700 -0.145 0.000 0.926 429 Q N 0.311 120.259 119.800 0.247 0.000 2.901 429 Q HA 0.368 4.708 4.340 -0.000 0.000 0.265 429 Q C -0.839 175.225 176.000 0.106 0.000 1.263 429 Q CA -0.337 55.535 55.803 0.114 0.000 1.088 429 Q CB 0.168 28.956 28.738 0.084 0.000 1.339 429 Q HN 0.194 nan 8.270 nan 0.000 0.546 430 V N -1.980 117.968 119.914 0.057 0.000 2.623 430 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 430 V C 0.770 176.850 176.094 -0.024 0.000 1.054 430 V CA -0.716 61.591 62.300 0.011 0.000 0.882 430 V CB 1.574 33.408 31.823 0.018 0.000 1.002 430 V HN 0.404 nan 8.190 nan 0.000 0.424 431 T N 3.122 117.655 114.554 -0.036 0.000 2.472 431 T HA -0.050 4.300 4.350 -0.000 0.000 0.249 431 T C 0.974 175.658 174.700 -0.028 0.000 1.205 431 T CA 1.980 64.061 62.100 -0.031 0.000 1.268 431 T CB -0.326 68.524 68.868 -0.029 0.000 0.872 431 T HN 1.184 nan 8.240 nan 0.000 0.393 432 S N 1.108 116.789 115.700 -0.032 0.000 2.690 432 S HA 0.284 4.754 4.470 -0.000 0.000 0.291 432 S C 1.166 175.739 174.600 -0.046 0.000 1.138 432 S CA -0.887 57.299 58.200 -0.024 0.000 1.013 432 S CB 1.500 64.695 63.200 -0.008 0.000 1.053 432 S HN 0.585 nan 8.310 nan 0.000 0.539 433 E N 0.238 120.420 120.200 -0.030 0.000 2.219 433 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 433 E C 1.314 177.851 176.600 -0.105 0.000 0.998 433 E CA 1.144 57.518 56.400 -0.043 0.000 0.818 433 E CB -0.720 28.977 29.700 -0.006 0.000 0.741 433 E HN 0.435 nan 8.360 nan 0.000 0.477 434 V N 1.848 121.706 119.914 -0.094 0.000 3.305 434 V HA -0.121 3.999 4.120 -0.000 0.000 0.269 434 V C 0.661 176.596 176.094 -0.266 0.000 1.157 434 V CA 0.979 63.175 62.300 -0.172 0.000 1.157 434 V CB -0.871 30.959 31.823 0.012 0.000 0.772 434 V HN 0.185 nan 8.190 nan 0.000 0.498 435 D N 1.113 121.384 120.400 -0.216 0.000 2.401 435 D HA 0.015 4.655 4.640 -0.000 0.000 0.254 435 D C 1.049 177.077 176.300 -0.454 0.000 1.192 435 D CA 0.415 54.275 54.000 -0.233 0.000 0.885 435 D CB 0.898 41.606 40.800 -0.153 0.000 1.147 435 D HN 0.347 nan 8.370 nan 0.000 0.478 436 T N 0.991 115.277 114.554 -0.447 0.000 3.218 436 T HA 0.166 4.515 4.350 -0.000 0.000 0.241 436 T C 1.161 175.554 174.700 -0.512 0.000 0.929 436 T CA -0.598 61.068 62.100 -0.722 0.000 0.979 436 T CB -0.114 68.669 68.868 -0.141 0.000 1.129 436 T HN 0.542 nan 8.240 nan 0.000 0.559 437 R N -0.420 119.805 120.500 -0.460 0.000 2.128 437 R HA 0.153 4.493 4.340 -0.000 0.000 0.211 437 R C 0.655 176.750 176.300 -0.342 0.000 1.067 437 R CA 0.157 56.061 56.100 -0.327 0.000 1.010 437 R CB -0.574 29.532 30.300 -0.322 0.000 0.922 437 R HN 0.422 nan 8.270 nan 0.000 0.457 438 Y N 0.853 120.959 120.300 -0.324 0.000 2.487 438 Y HA 0.183 4.733 4.550 -0.000 0.000 0.339 438 Y C 0.017 175.990 175.900 0.122 0.000 1.191 438 Y CA 0.114 58.102 58.100 -0.186 0.000 1.279 438 Y CB -0.101 38.258 38.460 -0.168 0.000 1.122 438 Y HN 0.036 nan 8.280 nan 0.000 0.500 439 F N -0.109 119.883 119.950 0.071 0.000 2.925 439 F HA 0.220 4.747 4.527 -0.000 0.000 0.302 439 F C -0.125 175.703 175.800 0.047 0.000 1.189 439 F CA -0.638 57.421 58.000 0.099 0.000 1.346 439 F CB 0.221 39.290 39.000 0.116 0.000 0.954 439 F HN 0.206 nan 8.300 nan 0.000 0.506 440 D N -1.202 119.306 120.400 0.180 0.000 3.798 440 D HA 0.112 4.752 4.640 -0.000 0.000 0.296 440 D C -0.791 175.553 176.300 0.074 0.000 1.489 440 D CA -0.466 53.596 54.000 0.104 0.000 0.988 440 D CB 0.333 41.171 40.800 0.063 0.000 1.360 440 D HN -0.192 nan 8.370 nan 0.000 0.641 441 D N 0.156 120.597 120.400 0.068 0.000 2.894 441 D HA 0.528 5.167 4.640 -0.000 0.000 0.248 441 D C -0.305 176.071 176.300 0.128 0.000 1.291 441 D CA 0.314 54.380 54.000 0.110 0.000 0.840 441 D CB 0.292 41.175 40.800 0.138 0.000 1.044 441 D HN 0.410 nan 8.370 nan 0.000 0.484 442 E N 0.000 120.163 120.200 -0.062 0.000 2.725 442 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 442 E CA 0.000 nan 56.400 nan 0.000 0.976 442 E CB 0.000 nan 29.700 nan 0.000 0.812 442 E HN 0.000 nan 8.360 nan 0.000 0.440