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 1qdu_1_E DATA FIRST_RESID 149 DATA SEQUENCE LDKVYQMKSX XKPRGYCLII NNHNFASIRD RNGTHLDAGA LTTTFEELHF DATA SEQUENCE EIKPHHDCTV EQIYEILKIY QLMDXHSNMD CFICCILSHG DKGIIYGTDG DATA SEQUENCE XXXXXQEAPI YELTSQFTGL KCPSLAGKPK VFFIQACQGD NYQKGIPVET DATA SEQUENCE D 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 149 L HA 0.000 nan 4.340 nan 0.000 0.249 149 L C 0.000 176.866 176.870 -0.007 0.000 1.165 149 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 149 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 150 D N 1.517 121.909 120.400 -0.012 0.000 2.997 150 D HA 0.210 4.850 4.640 -0.000 0.000 0.276 150 D C -1.590 174.689 176.300 -0.034 0.000 1.141 150 D CA -0.894 53.093 54.000 -0.022 0.000 0.727 150 D CB 0.625 41.411 40.800 -0.022 0.000 1.306 150 D HN 0.370 nan 8.370 nan 0.000 0.439 151 K N -0.162 120.206 120.400 -0.054 0.000 2.485 151 K HA 0.518 4.838 4.320 -0.000 0.000 0.277 151 K C -0.852 175.682 176.600 -0.111 0.000 0.990 151 K CA -0.079 56.160 56.287 -0.079 0.000 0.994 151 K CB 0.507 32.946 32.500 -0.103 0.000 0.906 151 K HN 0.403 nan 8.250 nan 0.000 0.488 152 V N 4.979 124.838 119.914 -0.092 0.000 2.823 152 V HA 0.301 4.421 4.120 -0.000 0.000 0.312 152 V C -0.769 175.295 176.094 -0.049 0.000 1.072 152 V CA -0.986 61.271 62.300 -0.071 0.000 0.937 152 V CB 1.565 33.394 31.823 0.010 0.000 1.013 152 V HN 0.633 nan 8.190 nan 0.000 0.430 153 Y N 1.937 122.262 120.300 0.041 0.000 2.442 153 Y HA 0.179 4.729 4.550 -0.000 0.000 0.330 153 Y C 0.890 176.818 175.900 0.046 0.000 1.129 153 Y CA 0.181 58.308 58.100 0.045 0.000 1.365 153 Y CB 0.701 39.195 38.460 0.056 0.000 1.233 153 Y HN 0.663 nan 8.280 nan 0.000 0.529 154 Q N 3.833 123.766 119.800 0.221 0.000 2.255 154 Q HA 0.064 4.404 4.340 -0.000 0.000 0.280 154 Q C -0.774 175.297 176.000 0.117 0.000 1.068 154 Q CA 0.244 56.125 55.803 0.131 0.000 0.911 154 Q CB 0.364 29.161 28.738 0.098 0.000 1.157 154 Q HN 0.580 nan 8.270 nan 0.000 0.380 155 M N 4.802 124.460 119.600 0.096 0.000 3.062 155 M HA 0.200 4.680 4.480 -0.000 0.000 0.270 155 M C -0.408 175.923 176.300 0.053 0.000 1.270 155 M CA 0.087 55.434 55.300 0.079 0.000 0.702 155 M CB 0.716 33.386 32.600 0.116 0.000 1.398 155 M HN 0.744 nan 8.290 nan 0.000 0.490 156 K N -0.157 120.260 120.400 0.029 0.000 2.262 156 K HA 0.129 4.449 4.320 -0.000 0.000 0.200 156 K C 1.190 177.781 176.600 -0.015 0.000 1.058 156 K CA 0.207 56.503 56.287 0.016 0.000 0.974 156 K CB 0.574 33.083 32.500 0.015 0.000 0.910 156 K HN 0.461 nan 8.250 nan 0.000 0.484 161 P HA 0.169 nan 4.420 nan 0.000 0.251 161 P C 0.219 177.342 177.300 -0.296 0.000 1.223 161 P CA 0.425 63.437 63.100 -0.147 0.000 0.796 161 P CB 0.541 32.156 31.700 -0.142 0.000 1.068 162 R N -1.830 118.482 120.500 -0.314 0.000 2.248 162 R HA -0.165 4.175 4.340 -0.000 0.000 0.154 162 R C 0.924 176.923 176.300 -0.503 0.000 0.881 162 R CA 1.775 57.586 56.100 -0.481 0.000 1.877 162 R CB -2.389 27.377 30.300 -0.891 0.000 0.832 162 R HN 0.513 nan 8.270 nan 0.000 0.665 163 G N -1.625 106.851 108.800 -0.539 0.000 2.336 163 G HA2 0.340 4.300 3.960 -0.000 0.000 0.300 163 G HA3 0.340 4.300 3.960 -0.000 0.000 0.300 163 G C -1.367 173.503 174.900 -0.050 0.000 1.375 163 G CA -0.550 44.412 45.100 -0.231 0.000 0.885 163 G HN 0.077 nan 8.290 nan 0.000 0.599 164 Y N -1.176 119.355 120.300 0.385 0.000 2.300 164 Y HA 0.501 5.051 4.550 -0.000 0.000 0.328 164 Y C 0.946 176.937 175.900 0.152 0.000 1.270 164 Y CA -0.179 58.118 58.100 0.328 0.000 1.352 164 Y CB 1.817 40.536 38.460 0.431 0.000 1.286 164 Y HN 0.603 nan 8.280 nan 0.000 0.536 165 C N 5.866 125.273 119.300 0.178 0.000 2.653 165 C HA 0.459 4.919 4.460 -0.000 0.000 0.291 165 C C -0.528 174.287 174.990 -0.292 0.000 1.064 165 C CA -1.036 57.835 59.018 -0.245 0.000 1.469 165 C CB -1.704 25.873 27.740 -0.271 0.000 1.861 165 C HN 0.721 nan 8.230 nan 0.000 0.434 166 L N 5.078 126.023 121.223 -0.463 0.000 2.461 166 L HA 0.405 4.745 4.340 -0.000 0.000 0.272 166 L C 0.116 176.813 176.870 -0.288 0.000 1.197 166 L CA 0.417 55.040 54.840 -0.362 0.000 0.836 166 L CB 0.717 42.517 42.059 -0.430 0.000 1.105 166 L HN 0.573 nan 8.230 nan 0.000 0.477 167 I N 4.222 124.696 120.570 -0.160 0.000 2.595 167 I HA 0.279 4.449 4.170 -0.000 0.000 0.276 167 I C -0.416 175.638 176.117 -0.105 0.000 1.109 167 I CA -0.172 61.047 61.300 -0.136 0.000 1.084 167 I CB 1.564 39.498 38.000 -0.111 0.000 1.206 167 I HN 0.445 nan 8.210 nan 0.000 0.486 168 I N 4.669 125.185 120.570 -0.090 0.000 2.308 168 I HA 0.117 4.287 4.170 -0.000 0.000 0.293 168 I C 0.199 176.289 176.117 -0.045 0.000 1.078 168 I CA 0.014 61.278 61.300 -0.060 0.000 1.292 168 I CB 0.558 38.526 38.000 -0.053 0.000 1.423 168 I HN 0.471 nan 8.210 nan 0.000 0.493 169 N N 6.553 125.209 118.700 -0.073 0.000 2.621 169 N HA 0.210 4.950 4.740 -0.000 0.000 0.237 169 N C -0.953 174.614 175.510 0.096 0.000 0.997 169 N CA -0.545 52.511 53.050 0.011 0.000 0.918 169 N CB 0.435 38.923 38.487 0.002 0.000 1.122 169 N HN 0.321 nan 8.380 nan 0.000 0.510 170 N N 1.516 120.286 118.700 0.118 0.000 2.472 170 N HA 0.134 4.874 4.740 -0.000 0.000 0.277 170 N C 0.168 175.857 175.510 0.299 0.000 1.081 170 N CA -0.021 53.101 53.050 0.120 0.000 0.973 170 N CB 1.300 39.834 38.487 0.079 0.000 1.105 170 N HN 0.772 nan 8.380 nan 0.000 0.470 171 H N 0.860 120.008 119.070 0.129 0.000 2.312 171 H HA 0.199 4.755 4.556 -0.000 0.000 0.215 171 H C -0.260 175.205 175.328 0.227 0.000 0.870 171 H CA -0.200 55.978 56.048 0.217 0.000 0.982 171 H CB 0.386 30.253 29.762 0.175 0.000 1.330 171 H HN 0.353 nan 8.280 nan 0.000 0.399 172 N N 1.132 120.019 118.700 0.312 0.000 2.415 172 N HA 0.005 4.745 4.740 -0.000 0.000 0.250 172 N C -1.195 174.309 175.510 -0.010 0.000 1.127 172 N CA -0.081 53.096 53.050 0.213 0.000 0.945 172 N CB -0.191 38.362 38.487 0.110 0.000 1.196 172 N HN 0.283 nan 8.380 nan 0.000 0.499 173 F N 1.513 121.489 119.950 0.043 0.000 2.798 173 F HA 0.329 4.856 4.527 -0.000 0.000 0.291 173 F C 1.250 177.067 175.800 0.028 0.000 1.174 173 F CA -0.587 57.427 58.000 0.025 0.000 1.392 173 F CB -0.159 38.848 39.000 0.011 0.000 0.966 173 F HN 0.454 nan 8.300 nan 0.000 0.509 174 A N 0.626 123.516 122.820 0.116 0.000 2.639 174 A HA 0.156 4.476 4.320 -0.000 0.000 0.295 174 A C 1.613 179.231 177.584 0.056 0.000 1.443 174 A CA 0.521 52.607 52.037 0.082 0.000 1.117 174 A CB -0.536 18.500 19.000 0.060 0.000 1.098 174 A HN 0.445 nan 8.150 nan 0.000 0.552 175 S N 2.400 118.081 115.700 -0.031 0.000 2.626 175 S HA -0.034 4.436 4.470 -0.000 0.000 0.245 175 S C 0.545 175.109 174.600 -0.060 0.000 0.973 175 S CA 0.285 58.464 58.200 -0.035 0.000 0.959 175 S CB -1.344 61.835 63.200 -0.036 0.000 0.762 175 S HN 0.677 nan 8.310 nan 0.000 0.539 176 I N 1.262 121.782 120.570 -0.084 0.000 2.741 176 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 176 I C 0.817 176.920 176.117 -0.023 0.000 1.192 176 I CA -0.281 60.938 61.300 -0.135 0.000 1.426 176 I CB -0.212 37.689 38.000 -0.164 0.000 1.367 176 I HN 0.051 nan 8.210 nan 0.000 0.563 177 R N 3.900 124.388 120.500 -0.020 0.000 2.490 177 R HA 0.212 4.552 4.340 -0.000 0.000 0.278 177 R C -0.489 175.855 176.300 0.073 0.000 1.069 177 R CA -0.773 55.348 56.100 0.035 0.000 1.080 177 R CB 0.555 30.858 30.300 0.006 0.000 1.030 177 R HN 0.594 nan 8.270 nan 0.000 0.491 178 D N 2.273 122.693 120.400 0.032 0.000 2.425 178 D HA -0.004 4.636 4.640 -0.000 0.000 0.247 178 D C 0.220 176.371 176.300 -0.248 0.000 1.147 178 D CA 0.332 54.305 54.000 -0.044 0.000 0.879 178 D CB 0.703 41.496 40.800 -0.011 0.000 1.179 178 D HN 0.182 nan 8.370 nan 0.000 0.456 179 R N 2.562 122.834 120.500 -0.379 0.000 4.113 179 R HA 0.029 4.369 4.340 -0.000 0.000 0.179 179 R C -0.195 175.910 176.300 -0.324 0.000 1.781 179 R CA -0.176 55.726 56.100 -0.330 0.000 1.402 179 R CB -0.920 29.209 30.300 -0.285 0.000 1.375 179 R HN 0.281 nan 8.270 nan 0.000 0.786 180 N N 0.299 118.866 118.700 -0.222 0.000 2.412 180 N HA 0.075 4.815 4.740 -0.000 0.000 0.258 180 N C 1.210 176.688 175.510 -0.052 0.000 1.236 180 N CA 1.163 54.232 53.050 0.031 0.000 0.882 180 N CB 0.843 39.391 38.487 0.101 0.000 1.066 180 N HN 0.534 nan 8.380 nan 0.000 0.465 181 G N 0.338 108.978 108.800 -0.267 0.000 2.307 181 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.210 181 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.210 181 G C 1.169 175.755 174.900 -0.523 0.000 1.005 181 G CA 0.300 45.130 45.100 -0.450 0.000 0.634 181 G HN 0.557 nan 8.290 nan 0.000 0.496 182 T N 1.869 116.262 114.554 -0.267 0.000 2.665 182 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 182 T C 2.019 176.693 174.700 -0.042 0.000 1.035 182 T CA 2.264 64.326 62.100 -0.064 0.000 1.151 182 T CB -0.917 68.027 68.868 0.126 0.000 0.862 182 T HN 0.751 nan 8.240 nan 0.000 0.438 183 H N 2.316 121.466 119.070 0.134 0.000 2.304 183 H HA -0.134 4.422 4.556 -0.000 0.000 0.287 183 H C 2.243 177.610 175.328 0.065 0.000 1.112 183 H CA 1.552 57.655 56.048 0.091 0.000 1.200 183 H CB -1.384 28.410 29.762 0.054 0.000 1.349 183 H HN 0.258 nan 8.280 nan 0.000 0.477 184 L N 1.380 122.581 121.223 -0.036 0.000 2.042 184 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 184 L C 2.253 179.114 176.870 -0.015 0.000 1.076 184 L CA 1.717 56.544 54.840 -0.021 0.000 0.749 184 L CB -0.938 41.074 42.059 -0.080 0.000 0.893 184 L HN 0.168 nan 8.230 nan 0.000 0.432 185 D N -0.636 119.744 120.400 -0.034 0.000 2.097 185 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 185 D C 2.238 178.543 176.300 0.009 0.000 0.989 185 D CA 1.515 55.502 54.000 -0.021 0.000 0.827 185 D CB -0.134 40.653 40.800 -0.023 0.000 0.966 185 D HN 0.305 nan 8.370 nan 0.000 0.456 186 A N 0.642 123.488 122.820 0.043 0.000 1.877 186 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 186 A C 2.358 179.979 177.584 0.062 0.000 1.186 186 A CA 2.228 54.303 52.037 0.062 0.000 0.620 186 A CB -1.166 17.907 19.000 0.121 0.000 0.822 186 A HN 0.305 nan 8.150 nan 0.000 0.443 187 G N -0.412 108.427 108.800 0.066 0.000 2.480 187 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.216 187 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.216 187 G C 1.828 176.745 174.900 0.028 0.000 1.200 187 G CA 1.823 46.955 45.100 0.053 0.000 0.782 187 G HN 0.875 nan 8.290 nan 0.000 0.554 188 A N 0.253 123.077 122.820 0.008 0.000 1.892 188 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 188 A C 2.411 179.980 177.584 -0.024 0.000 1.188 188 A CA 1.776 53.799 52.037 -0.023 0.000 0.631 188 A CB -0.494 18.481 19.000 -0.042 0.000 0.822 188 A HN 0.312 nan 8.150 nan 0.000 0.447 189 L N -0.553 120.680 121.223 0.016 0.000 1.994 189 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 189 L C 2.732 179.698 176.870 0.160 0.000 1.071 189 L CA 2.429 57.334 54.840 0.107 0.000 0.745 189 L CB -1.775 40.343 42.059 0.099 0.000 0.892 189 L HN 0.404 nan 8.230 nan 0.000 0.431 190 T N -0.579 114.035 114.554 0.099 0.000 2.570 190 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 190 T C 1.762 176.516 174.700 0.091 0.000 1.071 190 T CA 2.423 64.582 62.100 0.099 0.000 1.172 190 T CB -0.282 68.629 68.868 0.072 0.000 0.864 190 T HN 0.467 nan 8.240 nan 0.000 0.421 191 T N 1.957 116.536 114.554 0.041 0.000 2.529 191 T HA -0.198 4.152 4.350 -0.000 0.000 0.261 191 T C 2.334 177.015 174.700 -0.031 0.000 1.110 191 T CA 2.574 64.680 62.100 0.010 0.000 1.192 191 T CB -1.368 67.490 68.868 -0.016 0.000 0.864 191 T HN 0.728 nan 8.240 nan 0.000 0.407 192 T N 0.588 115.072 114.554 -0.115 0.000 2.721 192 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 192 T C 1.699 176.184 174.700 -0.359 0.000 1.038 192 T CA 1.521 63.460 62.100 -0.270 0.000 1.145 192 T CB -1.009 67.614 68.868 -0.408 0.000 0.858 192 T HN 0.392 nan 8.240 nan 0.000 0.459 193 F N 1.060 120.971 119.950 -0.066 0.000 2.569 193 F HA 0.310 4.837 4.527 -0.000 0.000 0.295 193 F C 2.673 178.525 175.800 0.086 0.000 1.115 193 F CA 0.377 58.348 58.000 -0.048 0.000 1.450 193 F CB -0.040 38.871 39.000 -0.147 0.000 1.107 193 F HN 0.205 nan 8.300 nan 0.000 0.563 194 E N 0.607 120.922 120.200 0.191 0.000 2.028 194 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 194 E C 1.887 178.560 176.600 0.121 0.000 0.984 194 E CA 1.174 57.680 56.400 0.176 0.000 0.800 194 E CB -0.017 29.755 29.700 0.121 0.000 0.758 194 E HN 0.432 nan 8.360 nan 0.000 0.448 195 E N 0.246 120.460 120.200 0.024 0.000 2.331 195 E HA -0.172 4.178 4.350 -0.000 0.000 0.199 195 E C 1.555 178.004 176.600 -0.252 0.000 1.008 195 E CA 0.532 56.895 56.400 -0.061 0.000 0.843 195 E CB -0.014 29.637 29.700 -0.081 0.000 0.761 195 E HN 0.316 nan 8.360 nan 0.000 0.507 196 L N 0.719 121.859 121.223 -0.138 0.000 2.629 196 L HA 0.069 4.408 4.340 -0.000 0.000 0.230 196 L C -0.392 176.460 176.870 -0.031 0.000 1.151 196 L CA -0.180 54.572 54.840 -0.147 0.000 0.924 196 L CB -0.263 41.846 42.059 0.083 0.000 1.137 196 L HN 0.195 nan 8.230 nan 0.000 0.457 197 H N -2.355 116.823 119.070 0.180 0.000 2.819 197 H HA -0.164 4.392 4.556 -0.000 0.000 0.315 197 H C -0.582 174.761 175.328 0.026 0.000 1.242 197 H CA 0.482 56.581 56.048 0.085 0.000 1.157 197 H CB -2.400 27.366 29.762 0.007 0.000 1.451 197 H HN 0.129 nan 8.280 nan 0.000 0.430 198 F N 0.124 120.180 119.950 0.176 0.000 2.538 198 F HA 0.345 4.872 4.527 -0.000 0.000 0.325 198 F C 0.872 176.755 175.800 0.138 0.000 1.066 198 F CA -0.627 57.456 58.000 0.139 0.000 0.946 198 F CB 1.582 40.672 39.000 0.149 0.000 1.199 198 F HN 0.035 nan 8.300 nan 0.000 0.473 199 E N 3.915 124.287 120.200 0.287 0.000 2.014 199 E HA 0.242 4.592 4.350 -0.000 0.000 0.275 199 E C -0.680 176.116 176.600 0.327 0.000 0.997 199 E CA -0.656 55.920 56.400 0.295 0.000 0.804 199 E CB 0.442 30.339 29.700 0.329 0.000 1.090 199 E HN 0.297 nan 8.360 nan 0.000 0.401 200 I N 3.637 124.341 120.570 0.222 0.000 2.752 200 I HA 0.007 4.177 4.170 -0.000 0.000 0.287 200 I C 0.463 176.642 176.117 0.102 0.000 1.188 200 I CA 0.460 61.840 61.300 0.134 0.000 1.427 200 I CB -0.044 38.017 38.000 0.102 0.000 1.365 200 I HN 0.310 nan 8.210 nan 0.000 0.585 201 K N 6.313 126.734 120.400 0.035 0.000 2.701 201 K HA 0.405 4.725 4.320 -0.000 0.000 0.212 201 K C -2.630 173.953 176.600 -0.029 0.000 1.035 201 K CA -1.591 54.704 56.287 0.014 0.000 1.048 201 K CB 1.773 34.292 32.500 0.032 0.000 1.234 201 K HN 0.249 nan 8.250 nan 0.000 0.540 202 P HA 0.282 nan 4.420 nan 0.000 0.276 202 P C -0.704 176.318 177.300 -0.463 0.000 1.244 202 P CA -0.055 62.924 63.100 -0.201 0.000 0.801 202 P CB 0.934 32.572 31.700 -0.102 0.000 1.006 203 H N 0.367 119.221 119.070 -0.361 0.000 3.029 203 H HA 0.315 4.871 4.556 -0.000 0.000 0.358 203 H C -0.474 174.571 175.328 -0.472 0.000 1.129 203 H CA -0.292 55.603 56.048 -0.257 0.000 1.230 203 H CB 1.570 31.262 29.762 -0.117 0.000 1.827 203 H HN 0.611 nan 8.280 nan 0.000 0.530 204 H N 1.553 120.673 119.070 0.083 0.000 2.622 204 H HA 0.087 4.643 4.556 -0.000 0.000 0.363 204 H C -0.405 174.936 175.328 0.021 0.000 1.151 204 H CA -0.620 55.455 56.048 0.045 0.000 1.184 204 H CB 1.783 31.551 29.762 0.011 0.000 1.643 204 H HN 0.647 nan 8.280 nan 0.000 0.531 205 D N 1.134 121.597 120.400 0.104 0.000 2.890 205 D HA -0.150 4.490 4.640 -0.000 0.000 0.226 205 D C -0.462 175.814 176.300 -0.041 0.000 1.207 205 D CA 0.603 54.592 54.000 -0.018 0.000 0.764 205 D CB -1.533 39.262 40.800 -0.009 0.000 0.948 205 D HN 0.373 nan 8.370 nan 0.000 0.404 206 C N 1.151 120.420 119.300 -0.053 0.000 2.319 206 C HA 0.560 5.020 4.460 -0.000 0.000 0.335 206 C C 1.537 176.487 174.990 -0.066 0.000 1.274 206 C CA -0.806 58.189 59.018 -0.038 0.000 1.806 206 C CB 0.845 28.570 27.740 -0.024 0.000 2.329 206 C HN 0.598 nan 8.230 nan 0.000 0.524 207 T N 0.140 114.669 114.554 -0.041 0.000 2.667 207 T HA 0.153 4.503 4.350 -0.000 0.000 0.305 207 T C 1.267 175.963 174.700 -0.007 0.000 1.022 207 T CA -0.257 61.830 62.100 -0.021 0.000 0.995 207 T CB 0.378 69.251 68.868 0.007 0.000 1.026 207 T HN 0.382 nan 8.240 nan 0.000 0.527 208 V N 0.821 120.750 119.914 0.025 0.000 2.295 208 V HA -0.111 4.008 4.120 -0.000 0.000 0.246 208 V C 2.899 179.012 176.094 0.032 0.000 1.049 208 V CA 2.371 64.671 62.300 -0.000 0.000 1.024 208 V CB -1.046 30.823 31.823 0.077 0.000 0.648 208 V HN 1.058 nan 8.190 nan 0.000 0.447 209 E N -0.364 119.908 120.200 0.120 0.000 2.085 209 E HA -0.323 4.027 4.350 -0.000 0.000 0.194 209 E C 2.237 178.905 176.600 0.113 0.000 0.994 209 E CA 1.813 58.315 56.400 0.169 0.000 0.801 209 E CB -0.084 29.684 29.700 0.113 0.000 0.743 209 E HN 0.672 nan 8.360 nan 0.000 0.453 210 Q N 0.145 119.975 119.800 0.049 0.000 2.084 210 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 210 Q C 2.323 178.318 176.000 -0.007 0.000 0.978 210 Q CA 1.734 57.552 55.803 0.025 0.000 0.844 210 Q CB -0.054 28.691 28.738 0.012 0.000 0.898 210 Q HN 0.440 nan 8.270 nan 0.000 0.426 211 I N -0.512 120.024 120.570 -0.057 0.000 2.163 211 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 211 I C 1.792 177.859 176.117 -0.083 0.000 1.085 211 I CA 1.616 62.841 61.300 -0.125 0.000 1.347 211 I CB -0.733 37.127 38.000 -0.233 0.000 1.044 211 I HN 0.301 nan 8.210 nan 0.000 0.408 212 Y N 1.170 121.489 120.300 0.031 0.000 2.145 212 Y HA -0.262 4.287 4.550 -0.000 0.000 0.286 212 Y C 2.773 178.683 175.900 0.018 0.000 1.145 212 Y CA 1.408 59.525 58.100 0.030 0.000 1.148 212 Y CB -0.302 38.168 38.460 0.017 0.000 0.981 212 Y HN 0.148 nan 8.280 nan 0.000 0.507 213 E N 0.479 120.782 120.200 0.171 0.000 2.086 213 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 213 E C 2.003 178.643 176.600 0.067 0.000 1.012 213 E CA 1.903 58.356 56.400 0.089 0.000 0.812 213 E CB -0.285 29.451 29.700 0.059 0.000 0.743 213 E HN 0.451 nan 8.360 nan 0.000 0.453 214 I N 0.422 121.017 120.570 0.041 0.000 2.179 214 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 214 I C 2.316 178.560 176.117 0.213 0.000 1.088 214 I CA 0.969 62.289 61.300 0.034 0.000 1.357 214 I CB -0.282 37.617 38.000 -0.167 0.000 1.051 214 I HN 0.191 nan 8.210 nan 0.000 0.409 215 L N 0.614 121.967 121.223 0.216 0.000 2.056 215 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 215 L C 2.607 179.571 176.870 0.156 0.000 1.078 215 L CA 1.308 56.359 54.840 0.352 0.000 0.749 215 L CB -0.585 41.697 42.059 0.373 0.000 0.901 215 L HN 0.229 nan 8.230 nan 0.000 0.433 216 K N 0.803 121.251 120.400 0.080 0.000 2.160 216 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 216 K C 1.958 178.538 176.600 -0.032 0.000 1.047 216 K CA 1.286 57.562 56.287 -0.019 0.000 0.930 216 K CB -0.040 32.460 32.500 0.000 0.000 0.720 216 K HN 0.238 nan 8.250 nan 0.000 0.450 217 I N -0.179 120.399 120.570 0.014 0.000 2.110 217 I HA -0.272 3.898 4.170 -0.000 0.000 0.236 217 I C 1.661 177.691 176.117 -0.145 0.000 1.068 217 I CA 1.345 62.581 61.300 -0.106 0.000 1.333 217 I CB -0.344 37.536 38.000 -0.200 0.000 1.054 217 I HN 0.176 nan 8.210 nan 0.000 0.402 218 Y N 0.526 120.874 120.300 0.081 0.000 2.483 218 Y HA -0.206 4.344 4.550 -0.000 0.000 0.291 218 Y C 2.600 178.608 175.900 0.181 0.000 1.143 218 Y CA 0.850 59.071 58.100 0.201 0.000 1.289 218 Y CB -0.443 38.228 38.460 0.351 0.000 0.983 218 Y HN 0.290 nan 8.280 nan 0.000 0.556 219 Q N 0.512 120.300 119.800 -0.019 0.000 2.172 219 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 219 Q C 1.577 177.498 176.000 -0.132 0.000 0.964 219 Q CA 1.195 56.769 55.803 -0.380 0.000 0.855 219 Q CB -0.069 28.333 28.738 -0.560 0.000 0.918 219 Q HN 0.551 nan 8.270 nan 0.000 0.444 220 L N -0.015 121.162 121.223 -0.076 0.000 2.567 220 L HA 0.172 4.512 4.340 -0.000 0.000 0.225 220 L C 1.366 178.210 176.870 -0.043 0.000 1.119 220 L CA -0.264 54.539 54.840 -0.061 0.000 0.871 220 L CB 0.070 42.083 42.059 -0.077 0.000 1.036 220 L HN 0.163 nan 8.230 nan 0.000 0.459 221 M N -0.091 119.485 119.600 -0.039 0.000 2.113 221 M HA 0.027 4.507 4.480 -0.000 0.000 0.288 221 M C 0.118 176.375 176.300 -0.072 0.000 1.225 221 M CA 0.486 55.714 55.300 -0.119 0.000 1.148 221 M CB 0.489 32.922 32.600 -0.279 0.000 1.388 221 M HN -0.064 nan 8.290 nan 0.000 0.469 225 S N 1.182 116.929 115.700 0.079 0.000 2.392 225 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 225 S C 1.759 176.375 174.600 0.025 0.000 1.041 225 S CA 1.603 59.831 58.200 0.047 0.000 1.026 225 S CB -0.002 63.214 63.200 0.026 0.000 0.845 225 S HN 0.402 nan 8.310 nan 0.000 0.465 226 N N -0.007 118.695 118.700 0.003 0.000 2.336 226 N HA 0.187 4.927 4.740 -0.000 0.000 0.189 226 N C -0.157 175.333 175.510 -0.034 0.000 1.113 226 N CA 0.318 53.357 53.050 -0.018 0.000 0.858 226 N CB 0.032 38.500 38.487 -0.032 0.000 0.970 226 N HN 0.305 nan 8.380 nan 0.000 0.471 227 M N -0.013 119.578 119.600 -0.014 0.000 2.288 227 M HA 0.167 4.647 4.480 -0.000 0.000 0.334 227 M C 0.533 176.832 176.300 -0.003 0.000 1.150 227 M CA 0.004 55.287 55.300 -0.029 0.000 1.118 227 M CB 0.930 33.555 32.600 0.042 0.000 1.501 227 M HN -0.145 nan 8.290 nan 0.000 0.462 228 D N -0.127 120.251 120.400 -0.036 0.000 2.423 228 D HA 0.173 4.813 4.640 -0.000 0.000 0.208 228 D C -0.132 176.171 176.300 0.006 0.000 1.068 228 D CA 0.422 54.415 54.000 -0.011 0.000 0.860 228 D CB 0.931 41.717 40.800 -0.023 0.000 0.992 228 D HN 0.621 nan 8.370 nan 0.000 0.504 229 C N -0.382 118.935 119.300 0.028 0.000 3.292 229 C HA 0.678 5.138 4.460 -0.000 0.000 0.338 229 C C -2.163 172.981 174.990 0.257 0.000 1.323 229 C CA -0.989 58.096 59.018 0.111 0.000 1.232 229 C CB 0.692 28.550 27.740 0.197 0.000 1.517 229 C HN 0.034 nan 8.230 nan 0.000 0.470 230 F N 3.677 123.634 119.950 0.013 0.000 2.574 230 F HA 0.843 5.370 4.527 -0.000 0.000 0.313 230 F C -1.171 174.465 175.800 -0.274 0.000 1.130 230 F CA -0.970 56.990 58.000 -0.066 0.000 0.936 230 F CB 1.186 40.049 39.000 -0.229 0.000 1.219 230 F HN 0.614 nan 8.300 nan 0.000 0.445 231 I N 5.991 125.886 120.570 -1.125 0.000 2.509 231 I HA 0.419 4.589 4.170 -0.000 0.000 0.293 231 I C -1.213 173.949 176.117 -1.592 0.000 1.020 231 I CA -0.935 59.604 61.300 -1.268 0.000 1.088 231 I CB 1.874 39.214 38.000 -1.100 0.000 1.267 231 I HN 0.753 nan 8.210 nan 0.000 0.430 232 C N 6.663 125.046 119.300 -1.529 0.000 2.397 232 C HA 0.708 5.168 4.460 -0.000 0.000 0.325 232 C C -0.244 174.340 174.990 -0.676 0.000 1.201 232 C CA -0.365 57.948 59.018 -1.175 0.000 1.377 232 C CB -0.255 26.678 27.740 -1.346 0.000 2.038 232 C HN 0.914 nan 8.230 nan 0.000 0.457 233 C N 6.367 125.431 119.300 -0.394 0.000 2.382 233 C HA 0.715 5.175 4.460 -0.000 0.000 0.327 233 C C -0.226 174.709 174.990 -0.092 0.000 1.250 233 C CA -0.567 58.360 59.018 -0.152 0.000 1.707 233 C CB 0.264 27.939 27.740 -0.108 0.000 2.272 233 C HN 0.815 nan 8.230 nan 0.000 0.506 234 I N 3.258 123.823 120.570 -0.008 0.000 2.499 234 I HA 0.458 4.628 4.170 -0.000 0.000 0.288 234 I C -0.909 175.232 176.117 0.040 0.000 1.048 234 I CA -0.412 60.896 61.300 0.012 0.000 1.062 234 I CB 1.413 39.435 38.000 0.036 0.000 1.238 234 I HN 0.452 nan 8.210 nan 0.000 0.426 235 L N 5.565 126.814 121.223 0.043 0.000 2.377 235 L HA 0.697 5.037 4.340 -0.000 0.000 0.270 235 L C -0.201 176.724 176.870 0.092 0.000 0.991 235 L CA -0.205 54.669 54.840 0.055 0.000 0.851 235 L CB 1.480 43.565 42.059 0.043 0.000 1.218 235 L HN 0.710 nan 8.230 nan 0.000 0.420 236 S N 0.540 116.299 115.700 0.099 0.000 2.669 236 S HA 0.473 4.943 4.470 -0.000 0.000 0.266 236 S C -1.120 173.527 174.600 0.078 0.000 1.149 236 S CA -0.723 57.570 58.200 0.154 0.000 0.842 236 S CB 1.215 64.608 63.200 0.322 0.000 1.160 236 S HN 0.599 nan 8.310 nan 0.000 0.487 237 H N -0.014 119.063 119.070 0.010 0.000 2.581 237 H HA 0.733 5.289 4.556 -0.000 0.000 0.369 237 H C 0.811 176.285 175.328 0.243 0.000 1.351 237 H CA 0.802 56.823 56.048 -0.045 0.000 1.434 237 H CB 0.774 30.323 29.762 -0.354 0.000 1.558 237 H HN 1.026 nan 8.280 nan 0.000 0.608 238 G N -0.405 108.644 108.800 0.415 0.000 2.488 238 G HA2 0.338 4.298 3.960 -0.000 0.000 0.301 238 G HA3 0.338 4.298 3.960 -0.000 0.000 0.301 238 G C -1.381 173.601 174.900 0.136 0.000 1.339 238 G CA -0.396 44.842 45.100 0.229 0.000 0.803 238 G HN 0.529 nan 8.290 nan 0.000 0.482 239 D N -0.981 119.404 120.400 -0.024 0.000 2.812 239 D HA 0.284 4.924 4.640 -0.000 0.000 0.318 239 D C -0.297 175.979 176.300 -0.039 0.000 1.234 239 D CA -0.536 53.455 54.000 -0.014 0.000 0.989 239 D CB 1.501 42.293 40.800 -0.012 0.000 1.442 239 D HN 0.613 nan 8.370 nan 0.000 0.537 240 K N 0.491 120.874 120.400 -0.030 0.000 2.365 240 K HA 0.193 4.513 4.320 -0.000 0.000 0.268 240 K C 0.791 177.371 176.600 -0.034 0.000 1.173 240 K CA 0.771 57.041 56.287 -0.027 0.000 1.204 240 K CB -0.924 31.563 32.500 -0.023 0.000 0.832 240 K HN 0.593 nan 8.250 nan 0.000 0.481 241 G N 3.303 112.088 108.800 -0.025 0.000 2.258 241 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.274 241 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.274 241 G C 0.015 174.899 174.900 -0.026 0.000 1.021 241 G CA 0.874 45.963 45.100 -0.018 0.000 0.798 241 G HN 0.966 nan 8.290 nan 0.000 0.507 242 I N -4.067 116.467 120.570 -0.059 0.000 3.095 242 I HA 0.879 5.049 4.170 -0.000 0.000 0.310 242 I C -0.880 175.167 176.117 -0.118 0.000 1.196 242 I CA -1.957 59.283 61.300 -0.100 0.000 0.985 242 I CB 1.712 39.600 38.000 -0.188 0.000 1.250 242 I HN -0.115 nan 8.210 nan 0.000 0.446 243 I N 2.653 123.156 120.570 -0.111 0.000 2.797 243 I HA 0.494 4.664 4.170 -0.000 0.000 0.307 243 I C -1.176 174.898 176.117 -0.070 0.000 1.033 243 I CA -1.040 60.239 61.300 -0.035 0.000 1.071 243 I CB 1.926 39.937 38.000 0.018 0.000 1.255 243 I HN 0.497 nan 8.210 nan 0.000 0.445 244 Y N 2.463 122.852 120.300 0.148 0.000 2.341 244 Y HA 0.591 5.140 4.550 -0.000 0.000 0.337 244 Y C 0.932 176.967 175.900 0.225 0.000 1.014 244 Y CA -0.572 57.656 58.100 0.213 0.000 1.111 244 Y CB 1.710 40.360 38.460 0.317 0.000 1.194 244 Y HN 0.666 nan 8.280 nan 0.000 0.462 245 G N 0.758 109.758 108.800 0.334 0.000 2.606 245 G HA2 0.036 3.996 3.960 -0.000 0.000 0.252 245 G HA3 0.036 3.996 3.960 -0.000 0.000 0.252 245 G C 0.790 175.733 174.900 0.071 0.000 1.206 245 G CA -0.394 44.792 45.100 0.143 0.000 0.861 245 G HN 0.649 nan 8.290 nan 0.000 0.561 246 T N -0.437 113.988 114.554 -0.215 0.000 3.155 246 T HA -0.047 4.303 4.350 -0.000 0.000 0.264 246 T C 1.232 175.765 174.700 -0.278 0.000 1.160 246 T CA 1.432 63.158 62.100 -0.624 0.000 1.075 246 T CB -0.273 68.277 68.868 -0.531 0.000 0.921 246 T HN 0.667 nan 8.240 nan 0.000 0.533 247 D N -0.922 119.450 120.400 -0.047 0.000 2.469 247 D HA 0.350 4.989 4.640 -0.000 0.000 0.215 247 D C 0.972 177.337 176.300 0.108 0.000 1.154 247 D CA 0.254 54.270 54.000 0.027 0.000 0.832 247 D CB -0.229 40.590 40.800 0.031 0.000 1.008 247 D HN 0.413 nan 8.370 nan 0.000 0.506 255 E N -0.123 120.148 120.200 0.119 0.000 2.299 255 E HA 0.931 5.281 4.350 -0.000 0.000 0.265 255 E C -1.089 175.521 176.600 0.017 0.000 0.911 255 E CA -1.287 55.098 56.400 -0.026 0.000 0.789 255 E CB 2.326 31.893 29.700 -0.222 0.000 1.246 255 E HN 0.488 nan 8.360 nan 0.000 0.427 256 A N 2.483 125.285 122.820 -0.030 0.000 2.357 256 A HA 0.528 4.848 4.320 -0.000 0.000 0.295 256 A C -2.674 174.923 177.584 0.022 0.000 1.121 256 A CA -1.776 50.282 52.037 0.036 0.000 0.742 256 A CB 0.902 19.828 19.000 -0.122 0.000 1.181 256 A HN 0.401 nan 8.150 nan 0.000 0.454 257 P HA 0.031 nan 4.420 nan 0.000 0.265 257 P C 1.142 178.488 177.300 0.077 0.000 1.187 257 P CA -0.201 62.941 63.100 0.069 0.000 0.766 257 P CB 0.474 32.244 31.700 0.117 0.000 0.820 258 I N 1.514 122.115 120.570 0.051 0.000 2.264 258 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 258 I C 2.028 178.167 176.117 0.037 0.000 1.111 258 I CA 2.015 63.332 61.300 0.030 0.000 1.382 258 I CB -1.188 36.822 38.000 0.017 0.000 1.060 258 I HN 0.437 nan 8.210 nan 0.000 0.418 259 Y N 2.454 122.733 120.300 -0.035 0.000 2.207 259 Y HA -0.252 4.297 4.550 -0.000 0.000 0.287 259 Y C 2.587 178.486 175.900 -0.001 0.000 1.156 259 Y CA 1.720 59.797 58.100 -0.038 0.000 1.182 259 Y CB -0.075 38.369 38.460 -0.026 0.000 0.979 259 Y HN 0.169 nan 8.280 nan 0.000 0.521 260 E N 0.347 120.606 120.200 0.098 0.000 2.031 260 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 260 E C 2.314 178.960 176.600 0.076 0.000 0.994 260 E CA 1.752 58.208 56.400 0.093 0.000 0.800 260 E CB -0.646 29.228 29.700 0.291 0.000 0.752 260 E HN 0.551 nan 8.360 nan 0.000 0.447 261 L N 0.297 121.581 121.223 0.101 0.000 2.017 261 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 261 L C 2.696 179.606 176.870 0.066 0.000 1.073 261 L CA 1.428 56.354 54.840 0.143 0.000 0.745 261 L CB -1.037 41.089 42.059 0.110 0.000 0.894 261 L HN 0.105 nan 8.230 nan 0.000 0.432 262 T N -0.168 114.240 114.554 -0.244 0.000 2.684 262 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 262 T C 1.980 176.476 174.700 -0.341 0.000 1.036 262 T CA 1.864 63.611 62.100 -0.587 0.000 1.148 262 T CB -0.192 68.326 68.868 -0.582 0.000 0.863 262 T HN 0.530 nan 8.240 nan 0.000 0.436 263 S N 0.328 115.764 115.700 -0.439 0.000 2.653 263 S HA -0.012 4.458 4.470 -0.000 0.000 0.233 263 S C 1.739 176.227 174.600 -0.187 0.000 0.970 263 S CA 0.740 58.679 58.200 -0.434 0.000 0.947 263 S CB -0.291 62.367 63.200 -0.903 0.000 0.771 263 S HN 0.455 nan 8.310 nan 0.000 0.538 264 Q N -0.138 119.632 119.800 -0.050 0.000 2.269 264 Q HA 0.265 4.605 4.340 -0.000 0.000 0.201 264 Q C -0.075 175.746 176.000 -0.300 0.000 0.946 264 Q CA 0.906 56.613 55.803 -0.160 0.000 0.877 264 Q CB 0.030 28.652 28.738 -0.192 0.000 0.963 264 Q HN 0.735 nan 8.270 nan 0.000 0.472 265 F N 0.245 120.182 119.950 -0.022 0.000 2.925 265 F HA 0.236 4.763 4.527 -0.000 0.000 0.302 265 F C 0.794 176.568 175.800 -0.043 0.000 1.189 265 F CA -0.489 57.495 58.000 -0.027 0.000 1.346 265 F CB -0.481 38.539 39.000 0.032 0.000 0.954 265 F HN -0.094 nan 8.300 nan 0.000 0.506 266 T N -2.299 112.289 114.554 0.058 0.000 2.652 266 T HA 0.214 4.564 4.350 -0.000 0.000 0.345 266 T C 1.771 176.488 174.700 0.028 0.000 1.051 266 T CA 0.212 62.329 62.100 0.027 0.000 1.021 266 T CB 0.575 69.437 68.868 -0.010 0.000 1.141 266 T HN 0.293 nan 8.240 nan 0.000 0.518 267 G N -0.629 108.184 108.800 0.021 0.000 2.430 267 G HA2 0.079 4.039 3.960 -0.000 0.000 0.216 267 G HA3 0.079 4.039 3.960 -0.000 0.000 0.216 267 G C 1.558 176.464 174.900 0.009 0.000 1.146 267 G CA 0.318 45.431 45.100 0.021 0.000 0.793 267 G HN 0.624 nan 8.290 nan 0.000 0.537 268 L N -0.024 121.200 121.223 0.001 0.000 2.007 268 L HA 0.041 4.381 4.340 -0.000 0.000 0.205 268 L C 2.908 179.765 176.870 -0.022 0.000 1.073 268 L CA 0.948 55.784 54.840 -0.007 0.000 0.744 268 L CB -0.342 41.712 42.059 -0.008 0.000 0.898 268 L HN 0.050 nan 8.230 nan 0.000 0.435 269 K N -0.680 119.698 120.400 -0.037 0.000 2.160 269 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 269 K C 0.774 177.328 176.600 -0.076 0.000 1.047 269 K CA 1.221 57.465 56.287 -0.071 0.000 0.930 269 K CB -0.155 32.281 32.500 -0.107 0.000 0.720 269 K HN 0.363 nan 8.250 nan 0.000 0.450 270 C N 1.639 120.913 119.300 -0.043 0.000 3.493 270 C HA 0.306 4.766 4.460 -0.000 0.000 0.228 270 C C -1.898 173.100 174.990 0.014 0.000 1.227 270 C CA -1.788 57.217 59.018 -0.020 0.000 1.291 270 C CB 0.580 28.297 27.740 -0.038 0.000 1.820 270 C HN 0.162 nan 8.230 nan 0.000 0.547 271 P HA -0.153 nan 4.420 nan 0.000 0.218 271 P C 1.572 178.895 177.300 0.040 0.000 1.146 271 P CA 2.063 65.178 63.100 0.024 0.000 0.813 271 P CB -0.032 31.678 31.700 0.017 0.000 0.778 272 S N -1.671 114.065 115.700 0.060 0.000 2.584 272 S HA -0.040 4.430 4.470 -0.000 0.000 0.240 272 S C 1.710 176.370 174.600 0.100 0.000 0.975 272 S CA 0.555 58.809 58.200 0.091 0.000 0.949 272 S CB -1.104 62.175 63.200 0.132 0.000 0.761 272 S HN 0.154 nan 8.310 nan 0.000 0.536 273 L N -0.008 121.243 121.223 0.048 0.000 2.840 273 L HA 0.450 4.790 4.340 -0.000 0.000 0.249 273 L C 1.142 178.021 176.870 0.015 0.000 1.119 273 L CA 0.023 54.862 54.840 -0.001 0.000 0.930 273 L CB -0.075 41.919 42.059 -0.109 0.000 1.295 273 L HN 0.357 nan 8.230 nan 0.000 0.534 274 A N 0.322 123.159 122.820 0.028 0.000 2.600 274 A HA 0.249 4.569 4.320 -0.000 0.000 0.244 274 A C 1.479 179.091 177.584 0.047 0.000 1.016 274 A CA 1.126 53.184 52.037 0.036 0.000 0.778 274 A CB -0.543 18.478 19.000 0.035 0.000 0.920 274 A HN 0.727 nan 8.150 nan 0.000 0.513 275 G N 1.929 110.766 108.800 0.061 0.000 2.179 275 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 275 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 275 G C 0.210 175.168 174.900 0.097 0.000 0.977 275 G CA 0.795 45.955 45.100 0.100 0.000 0.641 275 G HN 0.919 nan 8.290 nan 0.000 0.533 276 K N 1.339 121.744 120.400 0.008 0.000 2.156 276 K HA 0.509 4.829 4.320 -0.000 0.000 0.254 276 K C -2.615 173.854 176.600 -0.219 0.000 0.950 276 K CA -2.021 54.213 56.287 -0.088 0.000 0.849 276 K CB 2.364 34.846 32.500 -0.030 0.000 1.100 276 K HN 0.029 nan 8.250 nan 0.000 0.434 277 P HA 0.013 nan 4.420 nan 0.000 0.268 277 P C -1.229 175.981 177.300 -0.149 0.000 1.204 277 P CA 0.048 62.885 63.100 -0.439 0.000 0.768 277 P CB 0.379 31.747 31.700 -0.552 0.000 0.842 278 K N 2.286 122.642 120.400 -0.073 0.000 2.572 278 K HA 0.434 4.754 4.320 -0.000 0.000 0.244 278 K C -0.719 175.892 176.600 0.018 0.000 0.965 278 K CA -0.843 55.472 56.287 0.046 0.000 0.943 278 K CB 1.630 34.236 32.500 0.177 0.000 1.154 278 K HN 0.164 nan 8.250 nan 0.000 0.447 279 V N 3.529 123.305 119.914 -0.229 0.000 2.532 279 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 279 V C -0.605 175.081 176.094 -0.680 0.000 1.041 279 V CA -0.627 61.434 62.300 -0.399 0.000 0.926 279 V CB 0.559 32.046 31.823 -0.561 0.000 0.992 279 V HN 0.486 nan 8.190 nan 0.000 0.457 280 F N 3.248 122.749 119.950 -0.749 0.000 2.565 280 F HA 0.640 5.166 4.527 -0.000 0.000 0.313 280 F C -0.500 174.878 175.800 -0.704 0.000 1.091 280 F CA -1.022 56.609 58.000 -0.615 0.000 0.915 280 F CB 1.980 40.776 39.000 -0.340 0.000 1.208 280 F HN 0.289 nan 8.300 nan 0.000 0.453 281 F N 4.270 124.187 119.950 -0.056 0.000 2.564 281 F HA 0.434 4.961 4.527 -0.000 0.000 0.368 281 F C -0.625 175.167 175.800 -0.014 0.000 1.127 281 F CA -0.751 57.225 58.000 -0.040 0.000 1.170 281 F CB 0.648 39.592 39.000 -0.093 0.000 1.397 281 F HN 0.085 nan 8.300 nan 0.000 0.493 282 I N 2.536 123.211 120.570 0.175 0.000 2.416 282 I HA 0.145 4.315 4.170 -0.000 0.000 0.288 282 I C 0.031 176.211 176.117 0.105 0.000 1.051 282 I CA -0.344 61.027 61.300 0.119 0.000 1.375 282 I CB 1.035 39.088 38.000 0.088 0.000 1.407 282 I HN 0.426 nan 8.210 nan 0.000 0.516 283 Q N 6.654 126.503 119.800 0.082 0.000 2.454 283 Q HA 0.821 5.161 4.340 -0.000 0.000 0.255 283 Q C -1.463 174.571 176.000 0.057 0.000 1.034 283 Q CA -0.369 55.470 55.803 0.059 0.000 0.736 283 Q CB 1.269 30.031 28.738 0.040 0.000 1.210 283 Q HN 0.762 nan 8.270 nan 0.000 0.500 284 A N 1.581 124.436 122.820 0.058 0.000 2.557 284 A HA 0.734 5.054 4.320 -0.000 0.000 0.292 284 A C -0.872 176.743 177.584 0.051 0.000 1.139 284 A CA -0.698 51.383 52.037 0.073 0.000 0.665 284 A CB 0.739 19.798 19.000 0.098 0.000 1.285 284 A HN 0.678 nan 8.150 nan 0.000 0.433 285 C N -0.293 119.040 119.300 0.054 0.000 2.500 285 C HA 0.560 5.020 4.460 -0.000 0.000 0.367 285 C C 0.956 175.952 174.990 0.010 0.000 1.283 285 C CA -0.024 58.998 59.018 0.006 0.000 2.456 285 C CB 0.876 28.598 27.740 -0.030 0.000 2.457 285 C HN 0.778 nan 8.230 nan 0.000 0.632 286 Q N 0.274 120.065 119.800 -0.016 0.000 2.093 286 Q HA 0.304 4.644 4.340 -0.000 0.000 0.217 286 Q C 0.330 176.314 176.000 -0.026 0.000 0.785 286 Q CA 0.233 56.027 55.803 -0.014 0.000 1.038 286 Q CB 1.169 29.901 28.738 -0.011 0.000 1.190 286 Q HN 1.083 nan 8.270 nan 0.000 0.468 287 G N 0.938 109.713 108.800 -0.042 0.000 2.335 287 G HA2 0.154 4.114 3.960 -0.000 0.000 0.291 287 G HA3 0.154 4.114 3.960 -0.000 0.000 0.291 287 G C -1.299 173.541 174.900 -0.100 0.000 1.261 287 G CA -0.053 45.015 45.100 -0.053 0.000 0.871 287 G HN 0.058 nan 8.290 nan 0.000 0.491 288 D N -0.836 119.499 120.400 -0.110 0.000 2.503 288 D HA 0.144 4.784 4.640 -0.000 0.000 0.218 288 D C -0.259 175.909 176.300 -0.220 0.000 1.183 288 D CA -0.318 53.578 54.000 -0.173 0.000 0.827 288 D CB -0.071 40.670 40.800 -0.097 0.000 1.034 288 D HN 0.130 nan 8.370 nan 0.000 0.510 289 N N 1.042 119.646 118.700 -0.159 0.000 2.419 289 N HA 0.124 4.863 4.740 -0.000 0.000 0.264 289 N C -0.851 174.573 175.510 -0.145 0.000 1.031 289 N CA -0.313 52.684 53.050 -0.088 0.000 0.951 289 N CB 0.347 38.821 38.487 -0.023 0.000 1.101 289 N HN 0.099 nan 8.380 nan 0.000 0.488 290 Y N 0.804 121.099 120.300 -0.009 0.000 2.496 290 Y HA 0.020 4.570 4.550 -0.000 0.000 0.334 290 Y C 1.263 177.160 175.900 -0.005 0.000 1.080 290 Y CA -0.271 57.824 58.100 -0.008 0.000 1.355 290 Y CB 0.285 38.739 38.460 -0.010 0.000 1.193 290 Y HN 0.432 nan 8.280 nan 0.000 0.523 291 Q N 3.010 122.865 119.800 0.091 0.000 2.354 291 Q HA -0.069 4.271 4.340 -0.000 0.000 0.310 291 Q C 0.753 176.798 176.000 0.075 0.000 1.104 291 Q CA 0.263 56.102 55.803 0.060 0.000 0.968 291 Q CB 0.788 29.549 28.738 0.039 0.000 1.251 291 Q HN 0.506 nan 8.270 nan 0.000 0.411 292 K N 2.607 123.037 120.400 0.050 0.000 1.968 292 K HA 0.114 4.434 4.320 -0.000 0.000 0.215 292 K C 0.246 176.865 176.600 0.031 0.000 1.040 292 K CA 1.355 57.666 56.287 0.040 0.000 0.959 292 K CB -1.038 31.479 32.500 0.028 0.000 0.740 292 K HN 0.992 nan 8.250 nan 0.000 0.443 293 G N 2.508 111.322 108.800 0.023 0.000 3.439 293 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.684 293 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.684 293 G C -0.310 174.597 174.900 0.012 0.000 1.005 293 G CA 0.017 45.128 45.100 0.018 0.000 0.837 293 G HN 0.333 nan 8.290 nan 0.000 0.470 294 I N 1.763 122.339 120.570 0.010 0.000 2.910 294 I HA 0.948 5.118 4.170 -0.000 0.000 0.310 294 I C -1.923 174.197 176.117 0.005 0.000 1.043 294 I CA -2.492 58.812 61.300 0.007 0.000 1.053 294 I CB 1.034 39.038 38.000 0.007 0.000 1.242 294 I HN 0.379 nan 8.210 nan 0.000 0.452 295 P HA 0.729 nan 4.420 nan 0.000 0.278 295 P C -1.182 176.119 177.300 0.002 0.000 1.258 295 P CA -0.303 62.798 63.100 0.002 0.000 0.811 295 P CB 1.388 33.089 31.700 0.001 0.000 1.063 296 V N -2.929 116.986 119.914 0.002 0.000 2.644 296 V HA 0.244 4.364 4.120 -0.000 0.000 0.244 296 V C -1.213 174.882 176.094 0.001 0.000 1.847 296 V CA -0.975 61.326 62.300 0.002 0.000 0.791 296 V CB 0.727 32.551 31.823 0.002 0.000 1.323 296 V HN 0.653 nan 8.190 nan 0.000 0.499 297 E N 3.801 124.001 120.200 0.001 0.000 2.070 297 E HA 0.793 5.143 4.350 -0.000 0.000 0.261 297 E C 0.250 176.850 176.600 0.001 0.000 0.926 297 E CA 0.544 56.945 56.400 0.001 0.000 0.760 297 E CB 1.138 30.838 29.700 0.000 0.000 1.133 297 E HN 1.112 nan 8.360 nan 0.000 0.420 298 T N 0.473 115.028 114.554 0.001 0.000 2.101 298 T HA 0.383 4.733 4.350 -0.000 0.000 0.186 298 T C -0.314 174.386 174.700 0.001 0.000 0.743 298 T CA -0.183 61.918 62.100 0.001 0.000 1.232 298 T CB -0.408 68.461 68.868 0.002 0.000 2.686 298 T HN 0.452 nan 8.240 nan 0.000 0.449 299 D N 0.000 120.401 120.400 0.001 0.000 6.856 299 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 299 D CA 0.000 54.001 54.000 0.001 0.000 0.868 299 D CB 0.000 40.800 40.800 0.001 0.000 0.688 299 D HN 0.000 nan 8.370 nan 0.000 0.683