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 3dtc_1_A DATA FIRST_RESID 136 DATA SEQUENCE LLEIDFAELT LEEIIGIGGF GKVYRAFWIG DEVAVKAAXX XXXXXXXXTI DATA SEQUENCE ENVRQEAKLF AMLKHPNIIA LRGVCLKEXX LCLVMEFARG GPLNRVLSGK DATA SEQUENCE RIPPDILVNW AVQIARGMNY LHDEAIVPII HRDLKSSNIL ILQKVENGDL DATA SEQUENCE SNKILKITDF GLXXXXXXXX XXXXXGAYAW MAPEVIRASM FSKGSDVWSY DATA SEQUENCE GVLLWELLTG EVPFRGIDGL AVAYGVAMNK LALPIPSTCP EPFAKLMEDC DATA SEQUENCE WNPDPHSRPS FTNILDQLTT 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 136 L HA 0.000 nan 4.340 nan 0.000 0.249 136 L C 0.000 176.847 176.870 -0.038 0.000 1.165 136 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 136 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 137 L N 3.779 124.971 121.223 -0.050 0.000 2.455 137 L HA 0.286 4.626 4.340 0.001 0.000 0.272 137 L C 0.071 176.904 176.870 -0.062 0.000 1.174 137 L CA 0.100 54.919 54.840 -0.035 0.000 0.869 137 L CB 0.542 42.589 42.059 -0.019 0.000 1.130 137 L HN 0.629 nan 8.230 nan 0.000 0.474 138 E N 6.666 126.849 120.200 -0.028 0.000 2.028 138 E HA 0.292 4.642 4.350 0.001 0.000 0.266 138 E C -0.438 176.149 176.600 -0.022 0.000 0.962 138 E CA -0.278 56.100 56.400 -0.036 0.000 0.784 138 E CB 0.871 30.565 29.700 -0.010 0.000 1.114 138 E HN 0.509 nan 8.360 nan 0.000 0.414 139 I N 3.176 123.691 120.570 -0.091 0.000 2.428 139 I HA 0.013 4.183 4.170 0.001 0.000 0.289 139 I C 0.651 176.755 176.117 -0.023 0.000 1.019 139 I CA -0.555 60.705 61.300 -0.068 0.000 1.351 139 I CB 0.776 38.577 38.000 -0.332 0.000 1.412 139 I HN 0.245 nan 8.210 nan 0.000 0.513 140 D N 6.934 127.379 120.400 0.074 0.000 2.339 140 D HA 0.000 4.641 4.640 0.001 0.000 0.241 140 D C -0.016 176.388 176.300 0.173 0.000 1.183 140 D CA -0.282 53.781 54.000 0.105 0.000 0.859 140 D CB 0.814 41.677 40.800 0.106 0.000 1.067 140 D HN 0.466 nan 8.370 nan 0.000 0.484 141 F N 1.731 121.674 119.950 -0.010 0.000 2.588 141 F HA 0.100 4.627 4.527 0.000 0.000 0.367 141 F C 0.880 176.681 175.800 0.002 0.000 1.228 141 F CA -0.365 57.623 58.000 -0.020 0.000 1.289 141 F CB 0.096 39.073 39.000 -0.037 0.000 1.738 141 F HN 0.621 nan 8.300 nan 0.000 0.680 142 A N 1.891 124.866 122.820 0.258 0.000 2.004 142 A HA 0.017 4.337 4.320 0.001 0.000 0.175 142 A C 1.116 178.791 177.584 0.152 0.000 1.902 142 A CA 0.034 52.153 52.037 0.136 0.000 1.457 142 A CB -0.113 18.941 19.000 0.091 0.000 1.593 142 A HN 0.529 nan 8.150 nan 0.000 0.363 143 E N 0.195 120.515 120.200 0.199 0.000 2.394 143 E HA 0.503 4.854 4.350 0.001 0.000 0.191 143 E C -0.057 176.735 176.600 0.320 0.000 1.044 143 E CA -0.126 56.402 56.400 0.213 0.000 0.939 143 E CB 0.126 29.950 29.700 0.207 0.000 1.089 143 E HN 0.481 nan 8.360 nan 0.000 0.456 144 L N 0.690 122.098 121.223 0.309 0.000 2.410 144 L HA 0.490 4.830 4.340 0.001 0.000 0.270 144 L C -1.388 175.642 176.870 0.265 0.000 0.983 144 L CA -0.431 54.604 54.840 0.325 0.000 0.822 144 L CB 2.373 44.564 42.059 0.220 0.000 1.285 144 L HN -0.076 nan 8.230 nan 0.000 0.409 145 T N 5.515 120.213 114.554 0.240 0.000 2.786 145 T HA 0.489 4.839 4.350 0.001 0.000 0.283 145 T C -0.110 174.674 174.700 0.141 0.000 0.992 145 T CA -0.388 61.810 62.100 0.163 0.000 0.954 145 T CB 1.190 70.135 68.868 0.129 0.000 0.934 145 T HN 0.392 nan 8.240 nan 0.000 0.440 146 L N 2.862 124.128 121.223 0.073 0.000 2.453 146 L HA 0.459 4.800 4.340 0.001 0.000 0.261 146 L C 1.021 177.917 176.870 0.043 0.000 1.179 146 L CA -0.338 54.515 54.840 0.021 0.000 0.813 146 L CB 0.683 42.641 42.059 -0.170 0.000 1.110 146 L HN 0.698 nan 8.230 nan 0.000 0.466 147 E N 0.269 120.527 120.200 0.096 0.000 3.446 147 E HA 0.185 4.536 4.350 0.001 0.000 0.229 147 E C -0.729 175.975 176.600 0.174 0.000 0.740 147 E CA -0.765 55.695 56.400 0.099 0.000 1.531 147 E CB 0.442 30.188 29.700 0.076 0.000 1.891 147 E HN 0.577 nan 8.360 nan 0.000 0.383 148 E N 1.625 121.913 120.200 0.147 0.000 2.345 148 E HA 0.156 4.506 4.350 0.001 0.000 0.259 148 E C -0.204 176.503 176.600 0.179 0.000 1.117 148 E CA -0.149 56.346 56.400 0.157 0.000 0.913 148 E CB 0.694 30.449 29.700 0.092 0.000 1.057 148 E HN 0.336 nan 8.360 nan 0.000 0.432 149 I N 2.043 122.662 120.570 0.082 0.000 2.529 149 I HA -0.006 4.165 4.170 0.001 0.000 0.284 149 I C 1.296 177.390 176.117 -0.038 0.000 1.082 149 I CA -0.009 61.198 61.300 -0.156 0.000 1.406 149 I CB 0.475 38.332 38.000 -0.238 0.000 1.405 149 I HN 0.555 nan 8.210 nan 0.000 0.548 150 I N 2.141 122.695 120.570 -0.027 0.000 4.139 150 I HA 0.497 4.667 4.170 0.001 0.000 0.335 150 I C 0.624 176.776 176.117 0.059 0.000 1.327 150 I CA -0.106 61.223 61.300 0.049 0.000 1.112 150 I CB 0.624 38.691 38.000 0.112 0.000 1.058 150 I HN 0.508 nan 8.210 nan 0.000 0.396 151 G N 1.941 110.773 108.800 0.053 0.000 2.766 151 G HA2 0.657 4.617 3.960 0.001 0.000 0.297 151 G HA3 0.657 4.617 3.960 0.001 0.000 0.297 151 G C -1.879 173.155 174.900 0.224 0.000 1.431 151 G CA -0.401 44.805 45.100 0.176 0.000 1.042 151 G HN 0.159 nan 8.290 nan 0.000 0.542 152 I N 1.182 121.846 120.570 0.156 0.000 2.827 152 I HA 0.847 5.018 4.170 0.001 0.000 0.298 152 I C 0.244 176.086 176.117 -0.458 0.000 1.235 152 I CA 0.103 61.296 61.300 -0.177 0.000 1.021 152 I CB 2.241 40.161 38.000 -0.133 0.000 1.259 152 I HN 1.248 nan 8.210 nan 0.000 0.427 153 G N 3.257 111.544 108.800 -0.855 0.000 2.404 153 G HA2 0.169 4.129 3.960 0.001 0.000 0.253 153 G HA3 0.169 4.129 3.960 0.001 0.000 0.253 153 G C 0.434 174.898 174.900 -0.726 0.000 1.253 153 G CA -0.057 44.617 45.100 -0.709 0.000 0.917 153 G HN 0.930 nan 8.290 nan 0.000 0.480 154 G N -0.085 108.441 108.800 -0.457 0.000 2.479 154 G HA2 0.106 4.067 3.960 0.001 0.000 0.220 154 G HA3 0.106 4.067 3.960 0.001 0.000 0.220 154 G C 1.503 176.282 174.900 -0.202 0.000 1.115 154 G CA 1.922 46.878 45.100 -0.240 0.000 0.757 154 G HN 0.981 nan 8.290 nan 0.000 0.560 155 F N -0.227 119.696 119.950 -0.046 0.000 2.780 155 F HA 0.464 4.991 4.527 0.000 0.000 0.299 155 F C 1.372 177.146 175.800 -0.043 0.000 1.146 155 F CA -0.305 57.662 58.000 -0.054 0.000 1.428 155 F CB -0.237 38.722 39.000 -0.068 0.000 1.115 155 F HN 0.371 nan 8.300 nan 0.000 0.583 156 G N 0.940 109.540 108.800 -0.334 0.000 2.501 156 G HA2 -0.105 3.855 3.960 0.001 0.000 0.213 156 G HA3 -0.105 3.855 3.960 0.001 0.000 0.213 156 G C -1.180 173.607 174.900 -0.188 0.000 1.158 156 G CA -0.591 44.416 45.100 -0.155 0.000 1.079 156 G HN 0.336 nan 8.290 nan 0.000 0.586 157 K N -0.639 119.763 120.400 0.003 0.000 2.316 157 K HA 0.729 5.049 4.320 0.001 0.000 0.251 157 K C -0.745 175.859 176.600 0.007 0.000 0.934 157 K CA -0.637 55.611 56.287 -0.064 0.000 0.802 157 K CB 2.839 35.198 32.500 -0.235 0.000 1.171 157 K HN 0.594 nan 8.250 nan 0.000 0.426 158 V N 3.250 123.138 119.914 -0.045 0.000 2.444 158 V HA 0.412 4.533 4.120 0.001 0.000 0.294 158 V C -1.291 174.719 176.094 -0.139 0.000 1.022 158 V CA -0.908 61.392 62.300 -0.001 0.000 0.850 158 V CB 0.649 32.498 31.823 0.043 0.000 0.992 158 V HN 0.602 nan 8.190 nan 0.000 0.426 159 Y N 2.625 122.962 120.300 0.060 0.000 2.420 159 Y HA 0.581 5.131 4.550 0.000 0.000 0.334 159 Y C 0.578 176.469 175.900 -0.016 0.000 1.094 159 Y CA -0.713 57.410 58.100 0.038 0.000 1.126 159 Y CB 1.357 39.845 38.460 0.047 0.000 1.217 159 Y HN 0.522 nan 8.280 nan 0.000 0.462 160 R N 1.903 122.468 120.500 0.109 0.000 2.438 160 R HA 0.713 5.054 4.340 0.001 0.000 0.287 160 R C -1.113 175.177 176.300 -0.017 0.000 1.077 160 R CA -0.137 55.896 56.100 -0.112 0.000 1.034 160 R CB 0.349 30.554 30.300 -0.159 0.000 0.993 160 R HN 0.849 nan 8.270 nan 0.000 0.459 161 A N 4.121 126.895 122.820 -0.076 0.000 2.498 161 A HA 0.508 4.828 4.320 0.001 0.000 0.298 161 A C -1.745 175.900 177.584 0.102 0.000 1.075 161 A CA -0.672 51.394 52.037 0.048 0.000 0.714 161 A CB 1.213 20.239 19.000 0.043 0.000 1.299 161 A HN 0.713 nan 8.150 nan 0.000 0.407 162 F N 1.501 121.471 119.950 0.033 0.000 2.332 162 F HA 0.564 5.092 4.527 0.001 0.000 0.368 162 F C -0.931 174.968 175.800 0.165 0.000 1.110 162 F CA -0.005 58.031 58.000 0.061 0.000 1.087 162 F CB 0.957 39.975 39.000 0.029 0.000 1.235 162 F HN 0.656 nan 8.300 nan 0.000 0.470 163 W N 9.325 130.506 121.300 -0.198 0.000 2.647 163 W HA 0.588 5.248 4.660 0.001 0.000 0.328 163 W C -0.713 175.690 176.519 -0.193 0.000 1.018 163 W CA -0.801 56.473 57.345 -0.118 0.000 1.245 163 W CB 0.363 29.764 29.460 -0.099 0.000 1.356 163 W HN 0.484 nan 8.180 nan 0.000 0.443 164 I N 3.041 123.280 120.570 -0.552 0.000 4.905 164 I HA -0.297 3.873 4.170 0.001 0.000 0.040 164 I C 1.419 177.283 176.117 -0.422 0.000 0.650 164 I CA 1.838 62.772 61.300 -0.609 0.000 0.204 164 I CB -1.932 35.454 38.000 -1.023 0.000 0.338 164 I HN 0.746 nan 8.210 nan 0.000 0.153 165 G N 1.127 109.686 108.800 -0.403 0.000 3.371 165 G HA2 0.382 4.342 3.960 0.001 0.000 0.248 165 G HA3 0.382 4.342 3.960 0.001 0.000 0.248 165 G C -0.188 174.494 174.900 -0.363 0.000 1.161 165 G CA 1.098 46.013 45.100 -0.308 0.000 0.796 165 G HN 0.708 nan 8.290 nan 0.000 0.539 166 D N -1.270 118.840 120.400 -0.484 0.000 2.665 166 D HA 0.272 4.913 4.640 0.001 0.000 0.287 166 D C -0.983 175.081 176.300 -0.393 0.000 1.266 166 D CA -0.649 53.127 54.000 -0.373 0.000 0.830 166 D CB 1.266 41.977 40.800 -0.148 0.000 1.356 166 D HN -0.017 nan 8.370 nan 0.000 0.437 167 E N 0.310 120.387 120.200 -0.206 0.000 2.283 167 E HA 0.532 4.882 4.350 0.001 0.000 0.278 167 E C -0.430 176.133 176.600 -0.061 0.000 1.027 167 E CA -0.723 55.573 56.400 -0.172 0.000 0.843 167 E CB 1.703 31.292 29.700 -0.185 0.000 1.062 167 E HN 0.324 nan 8.360 nan 0.000 0.401 168 V N -1.363 118.485 119.914 -0.111 0.000 3.167 168 V HA 0.904 5.025 4.120 0.001 0.000 0.310 168 V C -0.965 175.075 176.094 -0.089 0.000 1.207 168 V CA -1.158 61.139 62.300 -0.005 0.000 1.059 168 V CB 1.662 33.503 31.823 0.029 0.000 1.079 168 V HN 0.665 nan 8.190 nan 0.000 0.446 169 A N 0.684 123.512 122.820 0.013 0.000 2.330 169 A HA 0.877 5.198 4.320 0.001 0.000 0.327 169 A C -0.723 176.857 177.584 -0.007 0.000 1.155 169 A CA -0.678 51.377 52.037 0.029 0.000 0.803 169 A CB 1.477 20.552 19.000 0.124 0.000 1.208 169 A HN 1.412 nan 8.150 nan 0.000 0.477 170 V N 2.704 122.641 119.914 0.039 0.000 2.448 170 V HA 0.447 4.567 4.120 0.001 0.000 0.295 170 V C 0.093 176.259 176.094 0.121 0.000 1.025 170 V CA -0.656 61.656 62.300 0.020 0.000 0.859 170 V CB 1.458 33.278 31.823 -0.005 0.000 0.988 170 V HN 0.943 nan 8.190 nan 0.000 0.431 171 K N 3.511 123.946 120.400 0.058 0.000 2.182 171 K HA 0.836 5.157 4.320 0.001 0.000 0.262 171 K C -0.637 176.032 176.600 0.114 0.000 0.957 171 K CA -0.534 55.814 56.287 0.101 0.000 0.842 171 K CB 1.773 34.306 32.500 0.054 0.000 1.099 171 K HN 0.820 nan 8.250 nan 0.000 0.438 172 A N 3.242 126.162 122.820 0.166 0.000 2.410 172 A HA 0.627 4.947 4.320 0.001 0.000 0.289 172 A C -0.435 177.217 177.584 0.113 0.000 1.200 172 A CA -0.693 51.436 52.037 0.153 0.000 0.751 172 A CB 0.985 20.133 19.000 0.246 0.000 1.161 172 A HN 0.882 nan 8.150 nan 0.000 0.459 185 I N 0.865 121.441 120.570 0.010 0.000 2.110 185 I HA -0.018 4.152 4.170 0.001 0.000 0.236 185 I C 2.624 178.747 176.117 0.009 0.000 1.068 185 I CA 1.772 63.078 61.300 0.010 0.000 1.333 185 I CB -0.156 37.850 38.000 0.010 0.000 1.054 185 I HN 0.351 nan 8.210 nan 0.000 0.402 186 E N 1.360 121.565 120.200 0.008 0.000 2.208 186 E HA -0.123 4.228 4.350 0.001 0.000 0.193 186 E C 1.548 178.153 176.600 0.009 0.000 0.988 186 E CA 1.075 57.480 56.400 0.008 0.000 0.828 186 E CB -0.223 29.482 29.700 0.007 0.000 0.763 186 E HN 0.424 nan 8.360 nan 0.000 0.478 187 N N -0.309 118.396 118.700 0.008 0.000 2.002 187 N HA -0.223 4.518 4.740 0.001 0.000 0.199 187 N C 1.780 177.297 175.510 0.012 0.000 1.067 187 N CA 2.184 55.238 53.050 0.008 0.000 0.870 187 N CB -0.402 38.089 38.487 0.006 0.000 1.073 187 N HN -0.002 nan 8.380 nan 0.000 0.432 188 V N 1.317 121.238 119.914 0.012 0.000 2.317 188 V HA -0.284 3.836 4.120 0.001 0.000 0.251 188 V C 2.390 178.497 176.094 0.020 0.000 1.065 188 V CA 1.832 64.142 62.300 0.017 0.000 1.049 188 V CB -0.688 31.142 31.823 0.011 0.000 0.651 188 V HN 0.313 nan 8.190 nan 0.000 0.450 189 R N -0.062 120.445 120.500 0.012 0.000 2.091 189 R HA -0.217 4.124 4.340 0.001 0.000 0.238 189 R C 2.296 178.608 176.300 0.020 0.000 1.136 189 R CA 1.872 57.978 56.100 0.010 0.000 0.959 189 R CB -0.488 29.816 30.300 0.006 0.000 0.856 189 R HN 0.527 nan 8.270 nan 0.000 0.437 190 Q N 0.038 119.851 119.800 0.021 0.000 2.016 190 Q HA -0.129 4.211 4.340 0.001 0.000 0.200 190 Q C 1.821 177.846 176.000 0.041 0.000 0.978 190 Q CA 2.090 57.908 55.803 0.024 0.000 0.833 190 Q CB -0.097 28.651 28.738 0.017 0.000 0.895 190 Q HN 0.311 nan 8.270 nan 0.000 0.427 191 E N -0.253 119.975 120.200 0.046 0.000 2.085 191 E HA -0.181 4.169 4.350 0.001 0.000 0.194 191 E C 1.726 178.412 176.600 0.144 0.000 0.994 191 E CA 1.428 57.873 56.400 0.074 0.000 0.801 191 E CB -0.424 29.310 29.700 0.056 0.000 0.743 191 E HN 0.441 nan 8.360 nan 0.000 0.453 192 A N 0.695 123.588 122.820 0.122 0.000 1.930 192 A HA -0.207 4.113 4.320 0.001 0.000 0.217 192 A C 2.059 179.700 177.584 0.095 0.000 1.175 192 A CA 1.645 53.758 52.037 0.127 0.000 0.627 192 A CB -0.412 18.609 19.000 0.034 0.000 0.815 192 A HN 0.143 nan 8.150 nan 0.000 0.443 193 K N -0.406 120.033 120.400 0.065 0.000 2.097 193 K HA -0.082 4.238 4.320 0.001 0.000 0.206 193 K C 1.927 178.572 176.600 0.075 0.000 1.049 193 K CA 1.358 57.674 56.287 0.048 0.000 0.933 193 K CB -0.235 32.285 32.500 0.033 0.000 0.717 193 K HN 0.508 nan 8.250 nan 0.000 0.442 194 L N 0.230 121.513 121.223 0.100 0.000 2.023 194 L HA -0.115 4.226 4.340 0.001 0.000 0.205 194 L C 2.252 179.244 176.870 0.205 0.000 1.073 194 L CA 1.202 56.108 54.840 0.111 0.000 0.745 194 L CB -0.414 41.693 42.059 0.080 0.000 0.900 194 L HN 0.283 nan 8.230 nan 0.000 0.435 195 F N 0.579 120.567 119.950 0.062 0.000 2.120 195 F HA -0.360 4.167 4.527 0.001 0.000 0.300 195 F C 2.415 178.263 175.800 0.081 0.000 1.095 195 F CA 1.086 59.153 58.000 0.112 0.000 1.249 195 F CB 0.021 39.089 39.000 0.113 0.000 0.995 195 F HN 0.242 nan 8.300 nan 0.000 0.480 196 A N 0.070 122.983 122.820 0.155 0.000 1.978 196 A HA -0.274 4.046 4.320 0.001 0.000 0.220 196 A C 1.925 179.549 177.584 0.068 0.000 1.170 196 A CA 1.783 53.823 52.037 0.005 0.000 0.636 196 A CB -0.737 18.249 19.000 -0.023 0.000 0.810 196 A HN 0.531 nan 8.150 nan 0.000 0.448 197 M N -0.306 119.360 119.600 0.110 0.000 2.229 197 M HA 0.097 4.577 4.480 0.001 0.000 0.264 197 M C 0.601 176.986 176.300 0.141 0.000 1.063 197 M CA 0.824 56.184 55.300 0.100 0.000 1.114 197 M CB -0.631 32.020 32.600 0.084 0.000 1.387 197 M HN 0.333 nan 8.290 nan 0.000 0.420 198 L N 1.386 122.734 121.223 0.208 0.000 2.473 198 L HA 0.142 4.482 4.340 0.001 0.000 0.268 198 L C 0.063 177.044 176.870 0.185 0.000 1.215 198 L CA -0.029 54.976 54.840 0.274 0.000 0.823 198 L CB 0.000 42.255 42.059 0.327 0.000 1.099 198 L HN 0.218 nan 8.230 nan 0.000 0.483 199 K N 0.960 121.426 120.400 0.110 0.000 2.579 199 K HA 0.468 4.788 4.320 0.001 0.000 0.283 199 K C -1.509 174.914 176.600 -0.295 0.000 1.069 199 K CA -0.901 55.360 56.287 -0.042 0.000 0.977 199 K CB 0.861 33.365 32.500 0.007 0.000 1.334 199 K HN 0.711 nan 8.250 nan 0.000 0.462 200 H N 2.858 121.674 119.070 -0.423 0.000 3.123 200 H HA 0.245 4.801 4.556 0.001 0.000 0.346 200 H C -2.274 172.901 175.328 -0.255 0.000 1.138 200 H CA -1.173 54.569 56.048 -0.509 0.000 1.273 200 H CB 2.221 31.396 29.762 -0.977 0.000 1.926 200 H HN 0.436 nan 8.280 nan 0.000 0.524 201 P HA -0.141 nan 4.420 nan 0.000 0.222 201 P C 0.035 177.316 177.300 -0.033 0.000 1.142 201 P CA 1.055 64.037 63.100 -0.197 0.000 0.788 201 P CB 0.420 31.973 31.700 -0.246 0.000 0.767 202 N N -0.471 118.334 118.700 0.174 0.000 2.238 202 N HA 0.148 4.888 4.740 0.001 0.000 0.222 202 N C 0.011 175.574 175.510 0.088 0.000 1.133 202 N CA 0.046 53.181 53.050 0.141 0.000 0.854 202 N CB 0.753 39.337 38.487 0.161 0.000 1.041 202 N HN 0.183 nan 8.380 nan 0.000 0.510 203 I N 1.342 121.967 120.570 0.092 0.000 2.466 203 I HA 0.280 4.451 4.170 0.001 0.000 0.289 203 I C 0.311 176.541 176.117 0.189 0.000 1.026 203 I CA -1.182 60.203 61.300 0.142 0.000 1.078 203 I CB 1.792 39.842 38.000 0.083 0.000 1.249 203 I HN -0.162 nan 8.210 nan 0.000 0.429 204 I N 5.141 125.858 120.570 0.246 0.000 2.815 204 I HA 0.117 4.287 4.170 0.001 0.000 0.291 204 I C 0.624 176.919 176.117 0.297 0.000 1.209 204 I CA 0.468 61.890 61.300 0.203 0.000 1.431 204 I CB 0.737 38.832 38.000 0.158 0.000 1.351 204 I HN 0.707 nan 8.210 nan 0.000 0.585 205 A N 7.554 130.446 122.820 0.121 0.000 2.306 205 A HA 0.580 4.900 4.320 0.001 0.000 0.314 205 A C -0.764 176.685 177.584 -0.225 0.000 1.164 205 A CA -0.649 51.392 52.037 0.008 0.000 0.822 205 A CB 0.682 19.672 19.000 -0.017 0.000 1.130 205 A HN 0.726 nan 8.150 nan 0.000 0.496 206 L N 1.811 122.690 121.223 -0.572 0.000 2.375 206 L HA 0.546 4.886 4.340 0.001 0.000 0.271 206 L C 1.018 177.658 176.870 -0.384 0.000 1.107 206 L CA 0.018 54.399 54.840 -0.765 0.000 0.806 206 L CB 0.886 42.189 42.059 -1.260 0.000 1.146 206 L HN 0.788 nan 8.230 nan 0.000 0.447 207 R N 2.376 122.676 120.500 -0.333 0.000 2.167 207 R HA 0.537 4.877 4.340 0.001 0.000 0.195 207 R C 0.259 176.383 176.300 -0.293 0.000 1.027 207 R CA 0.522 56.471 56.100 -0.252 0.000 1.114 207 R CB 0.275 30.419 30.300 -0.260 0.000 1.075 207 R HN 0.839 nan 8.270 nan 0.000 0.538 208 G N -0.594 107.982 108.800 -0.374 0.000 2.489 208 G HA2 0.417 4.377 3.960 0.001 0.000 0.305 208 G HA3 0.417 4.377 3.960 0.001 0.000 0.305 208 G C -1.800 172.907 174.900 -0.323 0.000 1.311 208 G CA -0.473 44.430 45.100 -0.328 0.000 0.813 208 G HN -0.084 nan 8.290 nan 0.000 0.480 209 V N -0.235 119.523 119.914 -0.261 0.000 2.638 209 V HA 0.589 4.709 4.120 0.001 0.000 0.306 209 V C -0.097 175.856 176.094 -0.235 0.000 1.052 209 V CA -0.671 61.490 62.300 -0.231 0.000 0.885 209 V CB 1.329 33.069 31.823 -0.138 0.000 0.999 209 V HN 1.481 nan 8.190 nan 0.000 0.424 210 C N 4.718 123.835 119.300 -0.304 0.000 2.396 210 C HA 0.861 5.321 4.460 0.001 0.000 0.321 210 C C -0.614 174.290 174.990 -0.143 0.000 1.233 210 C CA -0.929 57.930 59.018 -0.265 0.000 1.440 210 C CB 0.511 27.977 27.740 -0.457 0.000 2.110 210 C HN 0.822 nan 8.230 nan 0.000 0.473 211 L N 2.958 124.194 121.223 0.022 0.000 2.399 211 L HA 0.684 5.025 4.340 0.001 0.000 0.266 211 L C 0.183 177.197 176.870 0.240 0.000 1.114 211 L CA 0.446 55.349 54.840 0.104 0.000 0.804 211 L CB 0.860 42.953 42.059 0.057 0.000 1.146 211 L HN 0.964 nan 8.230 nan 0.000 0.451 212 K N 2.260 122.784 120.400 0.207 0.000 2.265 212 K HA 0.110 4.430 4.320 0.001 0.000 0.320 212 K C -0.858 175.790 176.600 0.080 0.000 1.661 212 K CA -0.345 56.023 56.287 0.135 0.000 0.952 212 K CB 0.175 32.741 32.500 0.109 0.000 1.415 212 K HN 0.730 nan 8.250 nan 0.000 0.449 217 C N 1.746 120.992 119.300 -0.089 0.000 2.358 217 C HA 0.738 5.199 4.460 0.001 0.000 0.354 217 C C 0.088 174.969 174.990 -0.180 0.000 1.183 217 C CA -0.644 58.296 59.018 -0.130 0.000 2.150 217 C CB 1.098 28.695 27.740 -0.237 0.000 2.361 217 C HN 0.283 nan 8.230 nan 0.000 0.535 218 L N 2.043 123.188 121.223 -0.130 0.000 2.317 218 L HA 0.576 4.917 4.340 0.001 0.000 0.281 218 L C -0.184 176.566 176.870 -0.200 0.000 1.024 218 L CA 0.071 54.825 54.840 -0.144 0.000 0.810 218 L CB 1.142 43.173 42.059 -0.046 0.000 1.240 218 L HN 0.407 nan 8.230 nan 0.000 0.427 219 V N 4.303 124.045 119.914 -0.287 0.000 2.347 219 V HA 0.562 4.683 4.120 0.001 0.000 0.280 219 V C 0.170 176.097 176.094 -0.279 0.000 1.021 219 V CA -0.365 61.737 62.300 -0.329 0.000 0.847 219 V CB 1.039 32.535 31.823 -0.546 0.000 0.990 219 V HN 0.734 nan 8.190 nan 0.000 0.444 220 M N 3.049 122.546 119.600 -0.172 0.000 2.761 220 M HA 0.515 4.996 4.480 0.001 0.000 0.305 220 M C 0.032 176.311 176.300 -0.035 0.000 1.235 220 M CA -0.762 54.462 55.300 -0.126 0.000 0.850 220 M CB 2.220 34.782 32.600 -0.064 0.000 1.744 220 M HN 0.769 nan 8.290 nan 0.000 0.480 221 E N 1.045 121.239 120.200 -0.009 0.000 2.413 221 E HA 0.083 4.433 4.350 0.001 0.000 0.263 221 E C -1.271 175.407 176.600 0.131 0.000 1.015 221 E CA -0.273 56.161 56.400 0.057 0.000 0.916 221 E CB 0.627 30.347 29.700 0.032 0.000 0.947 221 E HN 0.446 nan 8.360 nan 0.000 0.440 222 F N 2.840 122.780 119.950 -0.015 0.000 2.445 222 F HA 0.373 4.901 4.527 0.000 0.000 0.359 222 F C -0.353 175.437 175.800 -0.015 0.000 1.101 222 F CA -1.294 56.700 58.000 -0.011 0.000 1.177 222 F CB 0.749 39.753 39.000 0.007 0.000 1.110 222 F HN 0.577 nan 8.300 nan 0.000 0.522 223 A N 7.067 129.714 122.820 -0.288 0.000 2.736 223 A HA 0.404 4.724 4.320 0.001 0.000 0.335 223 A C 1.215 178.419 177.584 -0.633 0.000 1.446 223 A CA -0.628 51.190 52.037 -0.366 0.000 1.028 223 A CB -0.198 18.687 19.000 -0.192 0.000 1.154 223 A HN 0.935 nan 8.150 nan 0.000 0.507 224 R N 1.476 121.477 120.500 -0.832 0.000 2.185 224 R HA -0.189 4.151 4.340 0.001 0.000 0.247 224 R C 2.092 178.191 176.300 -0.335 0.000 1.159 224 R CA 1.960 57.630 56.100 -0.718 0.000 0.988 224 R CB -0.121 29.918 30.300 -0.435 0.000 0.871 224 R HN 0.695 nan 8.270 nan 0.000 0.458 225 G N -0.571 108.080 108.800 -0.248 0.000 2.534 225 G HA2 0.183 4.143 3.960 0.001 0.000 0.217 225 G HA3 0.183 4.143 3.960 0.001 0.000 0.217 225 G C 0.636 175.460 174.900 -0.127 0.000 1.128 225 G CA 0.386 45.396 45.100 -0.149 0.000 0.784 225 G HN 0.640 nan 8.290 nan 0.000 0.542 226 G N -0.036 108.670 108.800 -0.157 0.000 2.855 226 G HA2 -0.104 3.857 3.960 0.001 0.000 0.352 226 G HA3 -0.104 3.857 3.960 0.001 0.000 0.352 226 G C -2.536 172.302 174.900 -0.104 0.000 1.415 226 G CA -0.354 44.684 45.100 -0.104 0.000 0.871 226 G HN 0.342 nan 8.290 nan 0.000 0.543 227 P HA 0.164 nan 4.420 nan 0.000 0.268 227 P C 1.145 178.402 177.300 -0.072 0.000 1.204 227 P CA -0.268 62.777 63.100 -0.092 0.000 0.768 227 P CB 1.004 32.656 31.700 -0.080 0.000 0.842 228 L N 4.486 125.651 121.223 -0.096 0.000 2.187 228 L HA -0.221 4.119 4.340 0.001 0.000 0.213 228 L C 2.052 178.926 176.870 0.006 0.000 1.100 228 L CA 2.180 56.970 54.840 -0.083 0.000 0.765 228 L CB -1.354 40.627 42.059 -0.130 0.000 0.904 228 L HN 0.474 nan 8.230 nan 0.000 0.437 229 N N -1.512 117.202 118.700 0.022 0.000 2.309 229 N HA -0.220 4.520 4.740 0.001 0.000 0.182 229 N C 1.886 177.441 175.510 0.075 0.000 1.018 229 N CA 0.900 53.995 53.050 0.075 0.000 0.876 229 N CB -0.292 38.251 38.487 0.093 0.000 0.972 229 N HN 0.253 nan 8.380 nan 0.000 0.434 230 R N 0.116 120.646 120.500 0.050 0.000 2.148 230 R HA 0.076 4.416 4.340 0.001 0.000 0.223 230 R C 1.817 178.151 176.300 0.057 0.000 1.088 230 R CA 0.628 56.760 56.100 0.052 0.000 0.985 230 R CB -0.043 30.280 30.300 0.037 0.000 0.880 230 R HN 0.140 nan 8.270 nan 0.000 0.451 231 V N 0.561 120.512 119.914 0.061 0.000 2.446 231 V HA -0.117 4.003 4.120 0.001 0.000 0.244 231 V C 1.985 178.142 176.094 0.105 0.000 1.039 231 V CA 1.321 63.673 62.300 0.087 0.000 1.045 231 V CB -0.198 31.693 31.823 0.113 0.000 0.681 231 V HN 0.259 nan 8.190 nan 0.000 0.459 232 L N 0.938 122.232 121.223 0.119 0.000 2.141 232 L HA -0.117 4.223 4.340 0.001 0.000 0.209 232 L C 2.542 179.454 176.870 0.070 0.000 1.094 232 L CA 1.635 56.541 54.840 0.109 0.000 0.763 232 L CB -0.741 41.393 42.059 0.126 0.000 0.908 232 L HN 0.530 nan 8.230 nan 0.000 0.437 233 S N -0.431 115.313 115.700 0.074 0.000 2.547 233 S HA -0.015 4.455 4.470 0.001 0.000 0.235 233 S C 1.371 175.997 174.600 0.044 0.000 0.980 233 S CA 0.420 58.657 58.200 0.062 0.000 0.941 233 S CB -0.587 62.656 63.200 0.073 0.000 0.763 233 S HN 0.405 nan 8.310 nan 0.000 0.532 234 G N 1.518 110.343 108.800 0.042 0.000 3.372 234 G HA2 0.302 4.263 3.960 0.001 0.000 0.178 234 G HA3 0.302 4.263 3.960 0.001 0.000 0.178 234 G C -0.103 174.805 174.900 0.012 0.000 1.817 234 G CA -0.552 44.566 45.100 0.029 0.000 0.996 234 G HN 0.363 nan 8.290 nan 0.000 0.559 235 K N 0.497 120.900 120.400 0.005 0.000 2.107 235 K HA 0.221 4.541 4.320 0.001 0.000 0.251 235 K C -0.037 176.545 176.600 -0.031 0.000 1.012 235 K CA -0.547 55.730 56.287 -0.015 0.000 0.920 235 K CB 0.692 33.182 32.500 -0.017 0.000 1.033 235 K HN 0.108 nan 8.250 nan 0.000 0.478 236 R N 1.969 122.436 120.500 -0.055 0.000 2.643 236 R HA 0.167 4.507 4.340 0.001 0.000 0.270 236 R C 0.278 176.514 176.300 -0.107 0.000 1.061 236 R CA -0.223 55.827 56.100 -0.085 0.000 1.107 236 R CB -0.267 29.973 30.300 -0.099 0.000 0.999 236 R HN 0.642 nan 8.270 nan 0.000 0.460 237 I N 0.892 121.375 120.570 -0.145 0.000 2.385 237 I HA 0.446 4.616 4.170 0.001 0.000 0.294 237 I C -1.909 174.067 176.117 -0.235 0.000 0.988 237 I CA -2.467 58.702 61.300 -0.219 0.000 1.265 237 I CB 1.592 39.401 38.000 -0.318 0.000 1.388 237 I HN 0.286 nan 8.210 nan 0.000 0.480 238 P HA 0.152 nan 4.420 nan 0.000 0.269 238 P C -2.097 175.060 177.300 -0.238 0.000 1.209 238 P CA -1.072 61.905 63.100 -0.206 0.000 0.776 238 P CB 0.155 31.749 31.700 -0.177 0.000 0.876 239 P HA -0.271 nan 4.420 nan 0.000 0.217 239 P C 1.124 178.316 177.300 -0.179 0.000 1.158 239 P CA 1.882 64.854 63.100 -0.213 0.000 0.887 239 P CB -0.124 31.477 31.700 -0.165 0.000 0.792 240 D N 0.156 120.469 120.400 -0.145 0.000 2.084 240 D HA -0.151 4.489 4.640 0.001 0.000 0.194 240 D C 2.105 178.309 176.300 -0.159 0.000 0.990 240 D CA 1.008 54.943 54.000 -0.109 0.000 0.826 240 D CB -0.904 39.843 40.800 -0.088 0.000 0.971 240 D HN 0.117 nan 8.370 nan 0.000 0.453 241 I N 0.912 121.318 120.570 -0.274 0.000 2.361 241 I HA -0.148 4.022 4.170 0.001 0.000 0.251 241 I C 2.673 178.395 176.117 -0.659 0.000 1.133 241 I CA 0.477 61.472 61.300 -0.508 0.000 1.413 241 I CB -0.816 36.788 38.000 -0.661 0.000 1.073 241 I HN 0.075 nan 8.210 nan 0.000 0.424 242 L N -0.004 120.971 121.223 -0.414 0.000 2.109 242 L HA -0.117 4.223 4.340 0.001 0.000 0.207 242 L C 2.432 179.317 176.870 0.026 0.000 1.086 242 L CA 0.857 55.551 54.840 -0.244 0.000 0.760 242 L CB 0.033 41.925 42.059 -0.280 0.000 0.910 242 L HN -0.086 nan 8.230 nan 0.000 0.437 243 V N 0.227 120.168 119.914 0.044 0.000 2.379 243 V HA -0.265 3.855 4.120 0.001 0.000 0.245 243 V C 2.354 178.577 176.094 0.216 0.000 1.044 243 V CA 1.968 64.416 62.300 0.246 0.000 1.036 243 V CB -0.926 31.006 31.823 0.183 0.000 0.664 243 V HN 0.617 nan 8.190 nan 0.000 0.453 244 N N -0.825 117.954 118.700 0.133 0.000 2.223 244 N HA -0.214 4.526 4.740 0.001 0.000 0.185 244 N C 1.724 177.473 175.510 0.400 0.000 1.016 244 N CA 1.555 54.727 53.050 0.204 0.000 0.863 244 N CB -0.114 38.462 38.487 0.150 0.000 0.983 244 N HN 0.532 nan 8.380 nan 0.000 0.429 245 W N 1.211 122.566 121.300 0.092 0.000 2.443 245 W HA 0.256 4.916 4.660 0.000 0.000 0.296 245 W C 2.688 179.292 176.519 0.142 0.000 1.202 245 W CA 0.704 58.105 57.345 0.093 0.000 1.312 245 W CB -1.194 28.308 29.460 0.069 0.000 1.120 245 W HN 0.103 nan 8.180 nan 0.000 0.536 246 A N -0.035 123.039 122.820 0.425 0.000 1.933 246 A HA -0.115 4.205 4.320 0.001 0.000 0.218 246 A C 2.160 179.960 177.584 0.360 0.000 1.175 246 A CA 2.143 54.415 52.037 0.392 0.000 0.628 246 A CB -0.945 18.274 19.000 0.365 0.000 0.814 246 A HN 0.041 nan 8.150 nan 0.000 0.444 247 V N -0.058 120.018 119.914 0.270 0.000 2.270 247 V HA -0.309 3.811 4.120 0.001 0.000 0.245 247 V C 2.659 178.843 176.094 0.150 0.000 1.043 247 V CA 2.192 64.603 62.300 0.184 0.000 1.014 247 V CB -0.947 30.968 31.823 0.154 0.000 0.645 247 V HN 0.625 nan 8.190 nan 0.000 0.447 248 Q N -0.481 119.418 119.800 0.165 0.000 2.077 248 Q HA -0.229 4.112 4.340 0.001 0.000 0.206 248 Q C 2.276 178.311 176.000 0.058 0.000 0.989 248 Q CA 2.146 58.012 55.803 0.106 0.000 0.853 248 Q CB -0.345 28.445 28.738 0.086 0.000 0.907 248 Q HN 0.586 nan 8.270 nan 0.000 0.418 249 I N 0.616 121.243 120.570 0.094 0.000 2.226 249 I HA -0.285 3.886 4.170 0.001 0.000 0.245 249 I C 2.479 178.547 176.117 -0.083 0.000 1.100 249 I CA 0.999 62.335 61.300 0.060 0.000 1.374 249 I CB -0.454 37.687 38.000 0.235 0.000 1.057 249 I HN 0.156 nan 8.210 nan 0.000 0.413 250 A N 0.813 123.619 122.820 -0.023 0.000 1.908 250 A HA -0.238 4.082 4.320 0.001 0.000 0.218 250 A C 2.386 179.806 177.584 -0.273 0.000 1.181 250 A CA 1.714 53.616 52.037 -0.225 0.000 0.627 250 A CB -0.598 18.402 19.000 -0.001 0.000 0.818 250 A HN 0.323 nan 8.150 nan 0.000 0.445 251 R N -0.996 119.433 120.500 -0.119 0.000 2.073 251 R HA -0.087 4.253 4.340 0.001 0.000 0.234 251 R C 2.448 178.559 176.300 -0.315 0.000 1.134 251 R CA 1.244 57.281 56.100 -0.104 0.000 0.952 251 R CB -0.714 29.633 30.300 0.078 0.000 0.850 251 R HN 0.532 nan 8.270 nan 0.000 0.433 252 G N 0.669 109.287 108.800 -0.304 0.000 2.440 252 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 252 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 252 G C 1.388 176.029 174.900 -0.432 0.000 1.154 252 G CA 0.618 45.488 45.100 -0.383 0.000 0.767 252 G HN 0.075 nan 8.290 nan 0.000 0.552 253 M N 0.710 119.928 119.600 -0.637 0.000 2.175 253 M HA -0.017 4.464 4.480 0.001 0.000 0.264 253 M C 2.244 178.026 176.300 -0.864 0.000 1.063 253 M CA 1.009 55.695 55.300 -1.023 0.000 1.119 253 M CB -1.131 30.194 32.600 -2.126 0.000 1.377 253 M HN 0.298 nan 8.290 nan 0.000 0.415 254 N N 0.191 118.532 118.700 -0.600 0.000 2.166 254 N HA -0.219 4.521 4.740 0.001 0.000 0.186 254 N C 1.648 177.073 175.510 -0.142 0.000 1.019 254 N CA 1.413 54.334 53.050 -0.214 0.000 0.856 254 N CB -0.343 38.093 38.487 -0.085 0.000 0.993 254 N HN 0.347 nan 8.380 nan 0.000 0.426 255 Y N 0.084 120.173 120.300 -0.353 0.000 2.145 255 Y HA -0.088 4.462 4.550 0.001 0.000 0.286 255 Y C 1.834 177.600 175.900 -0.224 0.000 1.145 255 Y CA 1.266 59.183 58.100 -0.306 0.000 1.148 255 Y CB -0.450 37.676 38.460 -0.557 0.000 0.981 255 Y HN 0.051 nan 8.280 nan 0.000 0.507 256 L N 0.127 121.214 121.223 -0.226 0.000 2.046 256 L HA -0.233 4.107 4.340 0.001 0.000 0.208 256 L C 2.463 179.263 176.870 -0.116 0.000 1.077 256 L CA 1.937 56.623 54.840 -0.257 0.000 0.747 256 L CB -1.430 40.474 42.059 -0.258 0.000 0.896 256 L HN 0.403 nan 8.230 nan 0.000 0.432 257 H N -0.576 118.384 119.070 -0.183 0.000 2.321 257 H HA -0.099 4.458 4.556 0.001 0.000 0.300 257 H C 0.079 175.346 175.328 -0.102 0.000 1.087 257 H CA 1.231 57.226 56.048 -0.087 0.000 1.319 257 H CB 0.334 30.112 29.762 0.027 0.000 1.379 257 H HN 0.469 nan 8.280 nan 0.000 0.501 258 D N -1.476 118.919 120.400 -0.009 0.000 3.407 258 D HA 0.115 4.755 4.640 0.001 0.000 0.291 258 D C -0.279 175.952 176.300 -0.114 0.000 1.309 258 D CA -0.172 53.791 54.000 -0.063 0.000 0.747 258 D CB -0.104 40.690 40.800 -0.011 0.000 1.343 258 D HN 0.286 nan 8.370 nan 0.000 0.631 259 E N -0.362 119.689 120.200 -0.248 0.000 2.713 259 E HA 0.354 4.704 4.350 0.001 0.000 0.199 259 E C -0.173 176.155 176.600 -0.453 0.000 0.940 259 E CA -0.288 55.950 56.400 -0.270 0.000 1.310 259 E CB 1.275 30.866 29.700 -0.182 0.000 1.129 259 E HN 0.361 nan 8.360 nan 0.000 0.557 260 A N 0.472 122.995 122.820 -0.495 0.000 2.309 260 A HA 0.489 4.810 4.320 0.001 0.000 0.317 260 A C 0.876 178.344 177.584 -0.194 0.000 1.134 260 A CA -0.506 51.277 52.037 -0.422 0.000 0.866 260 A CB 0.422 19.127 19.000 -0.493 0.000 1.329 260 A HN 0.036 nan 8.150 nan 0.000 0.477 261 I N -0.240 120.261 120.570 -0.115 0.000 2.315 261 I HA -0.128 4.042 4.170 0.001 0.000 0.251 261 I C 0.760 176.836 176.117 -0.070 0.000 1.125 261 I CA 1.857 63.118 61.300 -0.065 0.000 1.392 261 I CB -0.913 37.069 38.000 -0.031 0.000 1.065 261 I HN 0.489 nan 8.210 nan 0.000 0.424 262 V N -3.491 116.369 119.914 -0.090 0.000 3.012 262 V HA 0.579 4.700 4.120 0.001 0.000 0.307 262 V C -2.847 173.186 176.094 -0.101 0.000 1.166 262 V CA -2.070 60.183 62.300 -0.078 0.000 0.974 262 V CB 1.733 33.523 31.823 -0.055 0.000 1.040 262 V HN -0.133 nan 8.190 nan 0.000 0.428 263 P HA 0.346 nan 4.420 nan 0.000 0.264 263 P C -0.719 176.535 177.300 -0.076 0.000 1.193 263 P CA 0.380 63.429 63.100 -0.085 0.000 0.763 263 P CB 0.756 32.411 31.700 -0.075 0.000 0.810 264 I N 4.588 125.118 120.570 -0.067 0.000 2.389 264 I HA 0.282 4.452 4.170 0.001 0.000 0.288 264 I C 0.236 176.385 176.117 0.053 0.000 0.999 264 I CA -1.027 60.237 61.300 -0.061 0.000 1.129 264 I CB 1.561 39.457 38.000 -0.173 0.000 1.288 264 I HN 0.105 nan 8.210 nan 0.000 0.444 265 I N 6.055 126.651 120.570 0.043 0.000 2.315 265 I HA 0.119 4.290 4.170 0.001 0.000 0.291 265 I C 1.348 177.537 176.117 0.120 0.000 1.006 265 I CA -0.131 61.252 61.300 0.140 0.000 1.265 265 I CB 0.739 38.793 38.000 0.090 0.000 1.387 265 I HN 0.690 nan 8.210 nan 0.000 0.475 266 H N 8.018 127.163 119.070 0.126 0.000 2.293 266 H HA -0.093 4.463 4.556 0.001 0.000 0.300 266 H C 0.801 176.148 175.328 0.032 0.000 1.082 266 H CA 2.328 58.438 56.048 0.103 0.000 1.308 266 H CB 0.545 30.378 29.762 0.118 0.000 1.375 266 H HN 0.614 nan 8.280 nan 0.000 0.495 267 R N -1.073 119.603 120.500 0.293 0.000 3.590 267 R HA -0.195 4.146 4.340 0.001 0.000 0.463 267 R C -0.220 176.242 176.300 0.271 0.000 0.657 267 R CA 1.408 57.588 56.100 0.133 0.000 1.512 267 R CB -1.599 28.471 30.300 -0.383 0.000 2.154 267 R HN 0.406 nan 8.270 nan 0.000 0.409 268 D N 0.317 121.001 120.400 0.474 0.000 2.940 268 D HA 0.176 4.817 4.640 0.001 0.000 0.366 268 D C -1.067 175.233 176.300 0.000 0.000 1.446 268 D CA -0.408 53.751 54.000 0.264 0.000 0.780 268 D CB 0.441 41.349 40.800 0.181 0.000 1.206 268 D HN 0.072 nan 8.370 nan 0.000 0.454 269 L N 2.182 123.281 121.223 -0.208 0.000 2.360 269 L HA 0.412 4.753 4.340 0.001 0.000 0.276 269 L C -0.304 176.412 176.870 -0.257 0.000 1.121 269 L CA 0.679 55.239 54.840 -0.466 0.000 0.845 269 L CB -0.097 41.834 42.059 -0.214 0.000 1.143 269 L HN 0.232 nan 8.230 nan 0.000 0.452 270 K N 1.074 121.259 120.400 -0.358 0.000 2.642 270 K HA 0.261 4.581 4.320 0.001 0.000 0.290 270 K C 0.333 176.786 176.600 -0.246 0.000 1.006 270 K CA -0.136 55.845 56.287 -0.510 0.000 0.869 270 K CB 0.532 32.161 32.500 -1.450 0.000 1.499 270 K HN 0.337 nan 8.250 nan 0.000 0.403 271 S N 0.165 115.825 115.700 -0.065 0.000 2.383 271 S HA -0.256 4.214 4.470 0.001 0.000 0.229 271 S C 1.859 176.415 174.600 -0.074 0.000 1.030 271 S CA 1.862 60.058 58.200 -0.007 0.000 1.002 271 S CB -0.841 62.426 63.200 0.113 0.000 0.829 271 S HN 0.759 nan 8.310 nan 0.000 0.467 272 S N 1.862 117.491 115.700 -0.118 0.000 2.500 272 S HA -0.017 4.453 4.470 0.001 0.000 0.239 272 S C 1.071 175.582 174.600 -0.148 0.000 0.989 272 S CA 0.902 59.038 58.200 -0.107 0.000 0.951 272 S CB -0.931 62.215 63.200 -0.091 0.000 0.759 272 S HN 0.731 nan 8.310 nan 0.000 0.523 273 N N 0.660 119.261 118.700 -0.165 0.000 2.279 273 N HA 0.298 5.038 4.740 0.001 0.000 0.226 273 N C -1.154 174.291 175.510 -0.108 0.000 1.126 273 N CA -0.181 52.784 53.050 -0.142 0.000 0.846 273 N CB 0.326 38.751 38.487 -0.103 0.000 1.050 273 N HN 0.316 nan 8.380 nan 0.000 0.502 274 I N 1.949 122.448 120.570 -0.118 0.000 2.410 274 I HA 0.298 4.469 4.170 0.001 0.000 0.286 274 I C -0.675 175.354 176.117 -0.146 0.000 1.009 274 I CA -0.690 60.540 61.300 -0.117 0.000 1.111 274 I CB 1.253 39.181 38.000 -0.121 0.000 1.262 274 I HN -0.116 nan 8.210 nan 0.000 0.443 275 L N 6.796 127.935 121.223 -0.140 0.000 2.343 275 L HA 0.539 4.879 4.340 0.001 0.000 0.275 275 L C 0.177 176.936 176.870 -0.185 0.000 1.056 275 L CA -0.576 54.173 54.840 -0.153 0.000 0.804 275 L CB 1.406 43.388 42.059 -0.129 0.000 1.203 275 L HN 0.329 nan 8.230 nan 0.000 0.440 276 I N 3.096 123.549 120.570 -0.195 0.000 2.312 276 I HA 0.155 4.326 4.170 0.001 0.000 0.290 276 I C 1.325 177.337 176.117 -0.175 0.000 1.008 276 I CA -0.387 60.788 61.300 -0.208 0.000 1.226 276 I CB 1.537 39.415 38.000 -0.203 0.000 1.371 276 I HN 0.564 nan 8.210 nan 0.000 0.468 277 L N 4.567 125.700 121.223 -0.150 0.000 1.956 277 L HA -0.200 4.140 4.340 0.001 0.000 0.216 277 L C 0.825 177.603 176.870 -0.153 0.000 1.073 277 L CA 1.776 56.532 54.840 -0.140 0.000 0.762 277 L CB 0.007 42.010 42.059 -0.094 0.000 0.889 277 L HN 0.681 nan 8.230 nan 0.000 0.433 278 Q N 0.772 120.508 119.800 -0.105 0.000 2.327 278 Q HA 0.129 4.469 4.340 0.001 0.000 0.254 278 Q C -0.284 175.665 176.000 -0.085 0.000 0.952 278 Q CA 0.018 55.772 55.803 -0.082 0.000 0.884 278 Q CB 0.712 29.429 28.738 -0.035 0.000 1.224 278 Q HN 0.189 nan 8.270 nan 0.000 0.422 279 K N -0.475 119.877 120.400 -0.080 0.000 2.230 279 K HA 0.335 4.656 4.320 0.001 0.000 0.253 279 K C -0.766 175.823 176.600 -0.019 0.000 1.008 279 K CA -0.614 55.637 56.287 -0.061 0.000 0.910 279 K CB 0.509 32.983 32.500 -0.043 0.000 0.994 279 K HN 0.272 nan 8.250 nan 0.000 0.495 280 V N 3.087 122.998 119.914 -0.004 0.000 2.294 280 V HA 0.065 4.185 4.120 0.001 0.000 0.272 280 V C 0.532 176.639 176.094 0.022 0.000 1.027 280 V CA -0.625 61.688 62.300 0.021 0.000 0.823 280 V CB 0.621 32.466 31.823 0.038 0.000 1.030 280 V HN 0.796 nan 8.190 nan 0.000 0.457 281 E N 2.993 123.206 120.200 0.022 0.000 2.408 281 E HA 0.039 4.390 4.350 0.001 0.000 0.289 281 E C 0.718 177.331 176.600 0.021 0.000 0.770 281 E CA 0.397 56.809 56.400 0.021 0.000 1.717 281 E CB -0.138 29.573 29.700 0.018 0.000 1.271 281 E HN 0.539 nan 8.360 nan 0.000 0.567 282 N N 1.157 119.868 118.700 0.018 0.000 2.747 282 N HA 0.022 4.762 4.740 0.001 0.000 0.252 282 N C 0.474 175.993 175.510 0.015 0.000 1.352 282 N CA 0.851 53.910 53.050 0.015 0.000 0.960 282 N CB -0.232 38.262 38.487 0.011 0.000 1.303 282 N HN 0.522 nan 8.380 nan 0.000 0.518 283 G N 0.949 109.762 108.800 0.022 0.000 2.179 283 G HA2 -0.301 3.660 3.960 0.001 0.000 0.257 283 G HA3 -0.301 3.660 3.960 0.001 0.000 0.257 283 G C -0.178 174.737 174.900 0.025 0.000 1.010 283 G CA 0.214 45.329 45.100 0.024 0.000 0.736 283 G HN 0.495 nan 8.290 nan 0.000 0.513 284 D N 0.078 120.495 120.400 0.029 0.000 2.336 284 D HA 0.394 5.034 4.640 0.001 0.000 0.249 284 D C 1.466 177.803 176.300 0.061 0.000 1.213 284 D CA -0.380 53.638 54.000 0.030 0.000 0.870 284 D CB 0.098 40.913 40.800 0.025 0.000 1.076 284 D HN 0.190 nan 8.370 nan 0.000 0.483 285 L N 2.857 124.116 121.223 0.060 0.000 2.791 285 L HA 0.184 4.524 4.340 0.001 0.000 0.239 285 L C 0.574 177.518 176.870 0.124 0.000 1.203 285 L CA -0.383 54.540 54.840 0.138 0.000 1.002 285 L CB -0.467 41.630 42.059 0.062 0.000 1.295 285 L HN 0.287 nan 8.230 nan 0.000 0.504 286 S N -1.454 114.292 115.700 0.076 0.000 2.646 286 S HA 0.302 4.773 4.470 0.001 0.000 0.276 286 S C 0.634 175.294 174.600 0.099 0.000 1.222 286 S CA -0.668 57.570 58.200 0.062 0.000 1.014 286 S CB 1.105 64.317 63.200 0.020 0.000 0.991 286 S HN 0.364 nan 8.310 nan 0.000 0.533 287 N N 0.890 119.648 118.700 0.098 0.000 2.699 287 N HA -0.123 4.618 4.740 0.001 0.000 0.256 287 N C -1.080 174.491 175.510 0.101 0.000 0.993 287 N CA 0.892 53.995 53.050 0.090 0.000 0.759 287 N CB -0.758 37.759 38.487 0.050 0.000 0.906 287 N HN 0.567 nan 8.380 nan 0.000 0.541 288 K N 0.686 121.189 120.400 0.171 0.000 2.182 288 K HA 0.510 4.830 4.320 0.001 0.000 0.262 288 K C 0.665 177.297 176.600 0.054 0.000 0.957 288 K CA -0.571 55.787 56.287 0.118 0.000 0.842 288 K CB 1.760 34.376 32.500 0.194 0.000 1.099 288 K HN 0.153 nan 8.250 nan 0.000 0.438 289 I N 4.127 124.680 120.570 -0.028 0.000 2.354 289 I HA 0.281 4.452 4.170 0.001 0.000 0.292 289 I C 0.048 176.085 176.117 -0.132 0.000 0.989 289 I CA -0.772 60.494 61.300 -0.056 0.000 1.188 289 I CB 0.923 38.898 38.000 -0.042 0.000 1.342 289 I HN 0.224 nan 8.210 nan 0.000 0.457 290 L N 6.914 128.038 121.223 -0.166 0.000 2.307 290 L HA 0.506 4.846 4.340 0.001 0.000 0.282 290 L C -0.236 176.569 176.870 -0.108 0.000 1.051 290 L CA -0.691 54.022 54.840 -0.212 0.000 0.804 290 L CB 0.981 42.857 42.059 -0.304 0.000 1.197 290 L HN 0.535 nan 8.230 nan 0.000 0.431 291 K N 4.223 124.564 120.400 -0.098 0.000 2.471 291 K HA 0.543 4.864 4.320 0.001 0.000 0.252 291 K C -0.952 175.643 176.600 -0.008 0.000 0.938 291 K CA -0.621 55.649 56.287 -0.028 0.000 0.796 291 K CB 2.648 35.139 32.500 -0.015 0.000 1.161 291 K HN 0.428 nan 8.250 nan 0.000 0.425 292 I N 2.374 122.979 120.570 0.058 0.000 2.575 292 I HA 0.133 4.303 4.170 0.001 0.000 0.285 292 I C 0.482 176.685 176.117 0.142 0.000 1.085 292 I CA 0.260 61.630 61.300 0.116 0.000 1.403 292 I CB 0.882 39.001 38.000 0.197 0.000 1.409 292 I HN 0.688 nan 8.210 nan 0.000 0.557 293 T N 0.234 114.793 114.554 0.008 0.000 2.716 293 T HA 0.297 4.648 4.350 0.001 0.000 0.286 293 T C -0.114 174.337 174.700 -0.416 0.000 1.052 293 T CA -0.612 61.294 62.100 -0.323 0.000 1.024 293 T CB 1.395 70.108 68.868 -0.260 0.000 1.349 293 T HN 0.648 nan 8.240 nan 0.000 0.525 294 D N -0.058 119.932 120.400 -0.685 0.000 2.882 294 D HA -0.157 4.483 4.640 0.001 0.000 0.229 294 D C -0.304 175.542 176.300 -0.758 0.000 1.167 294 D CA 0.660 54.327 54.000 -0.555 0.000 0.759 294 D CB -1.663 38.991 40.800 -0.243 0.000 1.088 294 D HN 0.507 nan 8.370 nan 0.000 0.425 295 F N -1.124 118.385 119.950 -0.735 0.000 2.410 295 F HA 0.624 5.151 4.527 0.001 0.000 0.334 295 F C 1.488 176.941 175.800 -0.578 0.000 1.134 295 F CA -0.940 56.425 58.000 -1.058 0.000 1.227 295 F CB 0.285 38.880 39.000 -0.676 0.000 1.194 295 F HN -0.071 nan 8.300 nan 0.000 0.571 296 G N 2.105 110.783 108.800 -0.203 0.000 2.403 296 G HA2 0.496 4.456 3.960 0.001 0.000 0.259 296 G HA3 0.496 4.456 3.960 0.001 0.000 0.259 296 G C -0.903 173.959 174.900 -0.064 0.000 1.244 296 G CA -0.635 44.379 45.100 -0.144 0.000 0.849 296 G HN 0.698 nan 8.290 nan 0.000 0.532 312 A N 0.480 123.196 122.820 -0.175 0.000 3.297 312 A HA 0.669 4.990 4.320 0.001 0.000 0.304 312 A C 0.558 178.309 177.584 0.278 0.000 0.963 312 A CA -0.437 51.708 52.037 0.181 0.000 0.935 312 A CB -0.356 18.725 19.000 0.135 0.000 1.093 312 A HN 0.269 nan 8.150 nan 0.000 0.480 313 Y N 0.216 120.694 120.300 0.296 0.000 2.274 313 Y HA -0.195 4.356 4.550 0.001 0.000 0.290 313 Y C 2.605 178.628 175.900 0.205 0.000 1.145 313 Y CA 1.558 59.779 58.100 0.202 0.000 1.203 313 Y CB -0.001 38.519 38.460 0.100 0.000 0.984 313 Y HN 0.596 nan 8.280 nan 0.000 0.533 314 A N -0.528 122.499 122.820 0.345 0.000 2.131 314 A HA -0.180 4.140 4.320 0.001 0.000 0.220 314 A C 1.561 179.114 177.584 -0.051 0.000 1.158 314 A CA 1.187 53.288 52.037 0.106 0.000 0.665 314 A CB -0.809 18.029 19.000 -0.270 0.000 0.795 314 A HN 0.703 nan 8.150 nan 0.000 0.460 315 W N -1.564 119.892 121.300 0.260 0.000 3.127 315 W HA 0.357 5.018 4.660 0.001 0.000 0.344 315 W C 0.079 176.792 176.519 0.323 0.000 1.151 315 W CA -0.481 57.045 57.345 0.302 0.000 1.765 315 W CB -0.131 29.471 29.460 0.236 0.000 1.085 315 W HN 0.180 nan 8.180 nan 0.000 0.596 316 M N 0.799 120.627 119.600 0.380 0.000 2.216 316 M HA 0.363 4.843 4.480 0.001 0.000 0.356 316 M C 0.641 176.752 176.300 -0.315 0.000 1.205 316 M CA -0.171 55.207 55.300 0.130 0.000 1.122 316 M CB 1.204 33.878 32.600 0.123 0.000 1.571 316 M HN -0.250 nan 8.290 nan 0.000 0.464 317 A N 4.947 127.440 122.820 -0.545 0.000 2.477 317 A HA 0.264 4.585 4.320 0.001 0.000 0.246 317 A C -1.787 175.299 177.584 -0.830 0.000 1.078 317 A CA -1.243 50.084 52.037 -1.182 0.000 0.770 317 A CB -0.376 18.284 19.000 -0.567 0.000 1.011 317 A HN 0.639 nan 8.150 nan 0.000 0.494 318 P HA -0.276 nan 4.420 nan 0.000 0.218 318 P C 1.366 178.445 177.300 -0.369 0.000 1.154 318 P CA 1.915 64.692 63.100 -0.538 0.000 0.872 318 P CB 0.127 31.543 31.700 -0.474 0.000 0.790 319 E N -0.539 119.446 120.200 -0.358 0.000 2.268 319 E HA -0.089 4.262 4.350 0.001 0.000 0.195 319 E C 1.704 178.125 176.600 -0.297 0.000 0.995 319 E CA 1.155 57.396 56.400 -0.265 0.000 0.836 319 E CB -1.141 28.430 29.700 -0.216 0.000 0.763 319 E HN 0.142 nan 8.360 nan 0.000 0.491 320 V N 1.300 120.989 119.914 -0.374 0.000 2.788 320 V HA -0.082 4.038 4.120 0.001 0.000 0.251 320 V C 2.379 178.300 176.094 -0.288 0.000 1.068 320 V CA 0.833 62.845 62.300 -0.481 0.000 1.090 320 V CB -0.329 31.140 31.823 -0.591 0.000 0.710 320 V HN 0.179 nan 8.190 nan 0.000 0.467 321 I N -0.504 119.944 120.570 -0.203 0.000 2.333 321 I HA -0.135 4.036 4.170 0.001 0.000 0.246 321 I C 2.730 178.786 176.117 -0.103 0.000 1.106 321 I CA 1.264 62.509 61.300 -0.091 0.000 1.411 321 I CB -0.345 37.593 38.000 -0.104 0.000 1.082 321 I HN 0.186 nan 8.210 nan 0.000 0.420 322 R N 0.955 121.367 120.500 -0.148 0.000 2.061 322 R HA 0.027 4.367 4.340 0.001 0.000 0.230 322 R C 1.353 177.595 176.300 -0.097 0.000 1.140 322 R CA 1.602 57.628 56.100 -0.123 0.000 0.940 322 R CB -0.202 30.016 30.300 -0.138 0.000 0.839 322 R HN 0.306 nan 8.270 nan 0.000 0.429 323 A N -0.240 122.509 122.820 -0.118 0.000 2.594 323 A HA 0.237 4.558 4.320 0.001 0.000 0.292 323 A C -0.030 177.487 177.584 -0.113 0.000 1.026 323 A CA -0.373 51.611 52.037 -0.089 0.000 0.983 323 A CB 0.623 19.580 19.000 -0.072 0.000 1.233 323 A HN 0.147 nan 8.150 nan 0.000 0.519 324 S N -0.041 115.549 115.700 -0.184 0.000 3.491 324 S HA -0.187 4.283 4.470 0.001 0.000 0.371 324 S C 0.231 174.642 174.600 -0.315 0.000 0.980 324 S CA 1.243 59.264 58.200 -0.298 0.000 1.204 324 S CB -1.554 61.624 63.200 -0.036 0.000 0.915 324 S HN 0.677 nan 8.310 nan 0.000 0.482 325 M N 1.517 120.912 119.600 -0.342 0.000 2.435 325 M HA 0.364 4.844 4.480 0.001 0.000 0.344 325 M C -0.127 176.022 176.300 -0.252 0.000 1.329 325 M CA 0.217 55.398 55.300 -0.198 0.000 1.320 325 M CB -0.053 32.464 32.600 -0.137 0.000 1.309 325 M HN 0.209 nan 8.290 nan 0.000 0.451 326 F N 1.339 121.289 119.950 -0.001 0.000 2.382 326 F HA 0.552 5.079 4.527 0.001 0.000 0.331 326 F C 0.930 176.732 175.800 0.004 0.000 1.121 326 F CA 0.164 58.173 58.000 0.015 0.000 1.183 326 F CB 1.211 40.231 39.000 0.033 0.000 1.207 326 F HN 0.582 nan 8.300 nan 0.000 0.555 327 S N 0.231 116.063 115.700 0.221 0.000 2.656 327 S HA 0.239 4.709 4.470 0.001 0.000 0.265 327 S C -0.089 174.557 174.600 0.077 0.000 1.110 327 S CA -1.224 57.029 58.200 0.088 0.000 0.821 327 S CB 1.212 64.417 63.200 0.007 0.000 1.099 327 S HN 0.564 nan 8.310 nan 0.000 0.471 328 K N 0.441 120.802 120.400 -0.064 0.000 2.113 328 K HA -0.073 4.248 4.320 0.001 0.000 0.208 328 K C 2.123 178.805 176.600 0.137 0.000 1.047 328 K CA 1.730 57.942 56.287 -0.124 0.000 0.928 328 K CB -0.862 31.439 32.500 -0.333 0.000 0.716 328 K HN 0.714 nan 8.250 nan 0.000 0.446 329 G N 1.530 110.361 108.800 0.052 0.000 2.418 329 G HA2 -0.295 3.665 3.960 0.001 0.000 0.217 329 G HA3 -0.295 3.665 3.960 0.001 0.000 0.217 329 G C 1.663 176.667 174.900 0.173 0.000 1.158 329 G CA 1.214 46.355 45.100 0.067 0.000 0.771 329 G HN 0.426 nan 8.290 nan 0.000 0.545 330 S N 0.841 116.641 115.700 0.167 0.000 2.383 330 S HA -0.100 4.370 4.470 0.001 0.000 0.227 330 S C 1.810 176.633 174.600 0.372 0.000 1.026 330 S CA 1.546 59.877 58.200 0.219 0.000 0.981 330 S CB -0.295 62.983 63.200 0.131 0.000 0.818 330 S HN 0.232 nan 8.310 nan 0.000 0.472 331 D N 1.504 122.146 120.400 0.404 0.000 2.144 331 D HA -0.024 4.616 4.640 0.001 0.000 0.199 331 D C 1.981 178.579 176.300 0.497 0.000 0.984 331 D CA 0.797 55.089 54.000 0.485 0.000 0.834 331 D CB -0.444 40.725 40.800 0.616 0.000 0.955 331 D HN 0.322 nan 8.370 nan 0.000 0.465 332 V N 0.575 120.707 119.914 0.364 0.000 2.515 332 V HA -0.168 3.953 4.120 0.001 0.000 0.250 332 V C 2.069 178.359 176.094 0.327 0.000 1.058 332 V CA 1.032 63.419 62.300 0.144 0.000 1.064 332 V CB -0.382 31.393 31.823 -0.080 0.000 0.675 332 V HN 0.413 nan 8.190 nan 0.000 0.461 333 W N 1.178 122.624 121.300 0.243 0.000 2.381 333 W HA -0.148 4.512 4.660 0.001 0.000 0.301 333 W C 2.400 179.183 176.519 0.440 0.000 1.205 333 W CA 1.794 59.350 57.345 0.352 0.000 1.285 333 W CB -0.517 29.113 29.460 0.283 0.000 1.133 333 W HN 0.334 nan 8.180 nan 0.000 0.521 334 S N 0.076 116.235 115.700 0.765 0.000 2.368 334 S HA -0.279 4.191 4.470 0.001 0.000 0.225 334 S C 1.541 176.498 174.600 0.595 0.000 1.030 334 S CA 1.681 60.303 58.200 0.703 0.000 0.999 334 S CB -1.139 62.391 63.200 0.550 0.000 0.844 334 S HN 0.442 nan 8.310 nan 0.000 0.459 335 Y N 2.431 122.961 120.300 0.383 0.000 2.352 335 Y HA -0.025 4.525 4.550 0.001 0.000 0.292 335 Y C 2.276 178.306 175.900 0.215 0.000 1.136 335 Y CA 0.937 59.220 58.100 0.305 0.000 1.227 335 Y CB -0.699 37.970 38.460 0.349 0.000 0.991 335 Y HN 0.243 nan 8.280 nan 0.000 0.545 336 G N -0.497 108.417 108.800 0.189 0.000 2.421 336 G HA2 -0.240 3.720 3.960 0.001 0.000 0.216 336 G HA3 -0.240 3.720 3.960 0.001 0.000 0.216 336 G C 1.612 176.622 174.900 0.183 0.000 1.171 336 G CA 1.313 46.336 45.100 -0.129 0.000 0.775 336 G HN 0.335 nan 8.290 nan 0.000 0.543 337 V N 0.693 120.887 119.914 0.468 0.000 2.515 337 V HA -0.089 4.032 4.120 0.001 0.000 0.250 337 V C 2.633 178.971 176.094 0.406 0.000 1.058 337 V CA 1.318 63.858 62.300 0.399 0.000 1.064 337 V CB -0.337 31.564 31.823 0.129 0.000 0.675 337 V HN 0.320 nan 8.190 nan 0.000 0.461 338 L N -0.110 121.330 121.223 0.362 0.000 2.027 338 L HA -0.083 4.257 4.340 0.001 0.000 0.206 338 L C 2.190 179.139 176.870 0.133 0.000 1.074 338 L CA 1.789 56.798 54.840 0.282 0.000 0.745 338 L CB -0.815 41.336 42.059 0.154 0.000 0.898 338 L HN 0.200 nan 8.230 nan 0.000 0.433 339 L N -2.076 119.111 121.223 -0.059 0.000 2.127 339 L HA -0.279 4.062 4.340 0.001 0.000 0.211 339 L C 2.414 179.363 176.870 0.132 0.000 1.089 339 L CA 1.720 56.545 54.840 -0.024 0.000 0.757 339 L CB -0.678 41.292 42.059 -0.149 0.000 0.899 339 L HN 0.489 nan 8.230 nan 0.000 0.434 340 W N 1.270 122.592 121.300 0.035 0.000 2.381 340 W HA -0.165 4.496 4.660 0.001 0.000 0.301 340 W C 2.427 178.973 176.519 0.044 0.000 1.205 340 W CA 1.465 58.848 57.345 0.063 0.000 1.285 340 W CB 0.075 29.618 29.460 0.137 0.000 1.133 340 W HN 0.096 nan 8.180 nan 0.000 0.521 341 E N 0.104 120.495 120.200 0.318 0.000 2.106 341 E HA -0.223 4.127 4.350 0.001 0.000 0.192 341 E C 2.195 178.815 176.600 0.033 0.000 0.984 341 E CA 1.455 57.971 56.400 0.193 0.000 0.806 341 E CB -0.596 29.302 29.700 0.331 0.000 0.750 341 E HN 0.344 nan 8.360 nan 0.000 0.458 342 L N 0.387 121.649 121.223 0.065 0.000 2.017 342 L HA -0.203 4.138 4.340 0.001 0.000 0.208 342 L C 2.356 179.171 176.870 -0.092 0.000 1.073 342 L CA 0.632 55.499 54.840 0.046 0.000 0.745 342 L CB -0.291 41.834 42.059 0.111 0.000 0.894 342 L HN 0.184 nan 8.230 nan 0.000 0.432 343 L N -0.403 120.715 121.223 -0.175 0.000 2.156 343 L HA -0.127 4.213 4.340 0.001 0.000 0.208 343 L C 2.653 179.312 176.870 -0.352 0.000 1.095 343 L CA 2.315 56.984 54.840 -0.285 0.000 0.770 343 L CB -0.989 40.893 42.059 -0.295 0.000 0.914 343 L HN 0.468 nan 8.230 nan 0.000 0.439 344 T N -5.570 108.690 114.554 -0.490 0.000 2.990 344 T HA 0.263 4.613 4.350 0.001 0.000 0.249 344 T C 1.518 176.029 174.700 -0.316 0.000 1.039 344 T CA 0.573 62.356 62.100 -0.529 0.000 1.036 344 T CB 0.299 68.540 68.868 -1.044 0.000 0.994 344 T HN 0.337 nan 8.240 nan 0.000 0.489 345 G N 1.286 109.959 108.800 -0.212 0.000 2.155 345 G HA2 -0.200 3.760 3.960 0.001 0.000 0.257 345 G HA3 -0.200 3.760 3.960 0.001 0.000 0.257 345 G C -0.174 174.705 174.900 -0.035 0.000 0.983 345 G CA 0.292 45.345 45.100 -0.078 0.000 0.676 345 G HN 0.617 nan 8.290 nan 0.000 0.528 346 E N -0.491 119.661 120.200 -0.080 0.000 2.222 346 E HA 0.549 4.900 4.350 0.001 0.000 0.272 346 E C 0.251 177.008 176.600 0.260 0.000 0.982 346 E CA -0.793 55.647 56.400 0.066 0.000 0.842 346 E CB 2.032 31.760 29.700 0.047 0.000 1.144 346 E HN 0.089 nan 8.360 nan 0.000 0.397 347 V N 5.016 125.075 119.914 0.241 0.000 2.455 347 V HA 0.134 4.255 4.120 0.001 0.000 0.273 347 V C -1.917 174.267 176.094 0.150 0.000 1.045 347 V CA -1.452 60.991 62.300 0.238 0.000 0.976 347 V CB 0.776 32.719 31.823 0.200 0.000 0.993 347 V HN 0.465 nan 8.190 nan 0.000 0.475 348 P HA 0.037 nan 4.420 nan 0.000 0.263 348 P C 0.204 177.261 177.300 -0.406 0.000 1.195 348 P CA 0.285 63.027 63.100 -0.597 0.000 0.762 348 P CB -0.022 31.093 31.700 -0.976 0.000 0.799 349 F N -1.247 118.531 119.950 -0.287 0.000 3.090 349 F HA -0.248 4.279 4.527 0.001 0.000 0.282 349 F C 1.364 177.124 175.800 -0.067 0.000 0.923 349 F CA 0.008 57.903 58.000 -0.176 0.000 0.977 349 F CB -1.163 37.714 39.000 -0.204 0.000 0.954 349 F HN 0.410 nan 8.300 nan 0.000 0.695 350 R N 1.159 121.726 120.500 0.113 0.000 2.583 350 R HA 0.222 4.562 4.340 0.001 0.000 0.274 350 R C 1.486 177.851 176.300 0.108 0.000 0.998 350 R CA 1.326 57.495 56.100 0.116 0.000 1.081 350 R CB 0.223 30.590 30.300 0.112 0.000 0.940 350 R HN 0.642 nan 8.270 nan 0.000 0.413 351 G N 3.787 112.646 108.800 0.098 0.000 2.284 351 G HA2 -0.319 3.642 3.960 0.001 0.000 0.261 351 G HA3 -0.319 3.642 3.960 0.001 0.000 0.261 351 G C 0.358 175.294 174.900 0.061 0.000 0.997 351 G CA 0.426 45.571 45.100 0.075 0.000 0.621 351 G HN 0.591 nan 8.290 nan 0.000 0.534 352 I N 1.892 122.500 120.570 0.064 0.000 2.416 352 I HA 0.236 4.406 4.170 0.001 0.000 0.288 352 I C 0.677 176.807 176.117 0.022 0.000 1.051 352 I CA -0.543 60.771 61.300 0.024 0.000 1.375 352 I CB 0.888 38.883 38.000 -0.009 0.000 1.407 352 I HN 0.214 nan 8.210 nan 0.000 0.516 353 D N 5.078 125.479 120.400 0.001 0.000 2.648 353 D HA -0.060 4.581 4.640 0.001 0.000 0.229 353 D C 1.411 177.713 176.300 0.002 0.000 1.119 353 D CA 0.923 54.926 54.000 0.005 0.000 0.850 353 D CB 1.151 41.936 40.800 -0.025 0.000 1.169 353 D HN 0.676 nan 8.370 nan 0.000 0.489 354 G N 3.463 112.308 108.800 0.074 0.000 2.553 354 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 354 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 354 G C 1.614 176.413 174.900 -0.168 0.000 1.195 354 G CA 0.803 45.993 45.100 0.150 0.000 0.779 354 G HN 0.605 nan 8.290 nan 0.000 0.577 355 L N 0.678 121.770 121.223 -0.219 0.000 2.081 355 L HA -0.155 4.186 4.340 0.001 0.000 0.212 355 L C 3.406 180.117 176.870 -0.265 0.000 1.080 355 L CA 1.103 55.724 54.840 -0.365 0.000 0.754 355 L CB -0.454 41.495 42.059 -0.184 0.000 0.893 355 L HN 0.364 nan 8.230 nan 0.000 0.433 356 A N -0.574 122.141 122.820 -0.175 0.000 1.969 356 A HA -0.106 4.215 4.320 0.001 0.000 0.218 356 A C 2.306 179.791 177.584 -0.166 0.000 1.169 356 A CA 1.379 53.331 52.037 -0.141 0.000 0.635 356 A CB -0.562 18.364 19.000 -0.123 0.000 0.810 356 A HN 0.205 nan 8.150 nan 0.000 0.445 357 V N -0.177 119.607 119.914 -0.216 0.000 2.358 357 V HA -0.213 3.908 4.120 0.001 0.000 0.246 357 V C 3.055 178.985 176.094 -0.272 0.000 1.047 357 V CA 1.795 63.910 62.300 -0.309 0.000 1.035 357 V CB -1.187 30.515 31.823 -0.202 0.000 0.658 357 V HN 0.599 nan 8.190 nan 0.000 0.452 358 A N -0.903 121.733 122.820 -0.305 0.000 1.883 358 A HA -0.293 4.027 4.320 0.001 0.000 0.217 358 A C 2.167 179.632 177.584 -0.198 0.000 1.186 358 A CA 2.275 54.132 52.037 -0.299 0.000 0.624 358 A CB -0.828 17.787 19.000 -0.642 0.000 0.822 358 A HN 0.618 nan 8.150 nan 0.000 0.444 359 Y N 0.491 120.629 120.300 -0.271 0.000 2.114 359 Y HA -0.060 4.491 4.550 0.001 0.000 0.284 359 Y C 2.596 178.382 175.900 -0.191 0.000 1.143 359 Y CA 1.694 59.673 58.100 -0.202 0.000 1.135 359 Y CB -0.768 37.584 38.460 -0.180 0.000 0.980 359 Y HN 0.264 nan 8.280 nan 0.000 0.499 360 G N -0.594 108.175 108.800 -0.051 0.000 2.476 360 G HA2 -0.277 3.684 3.960 0.001 0.000 0.218 360 G HA3 -0.277 3.684 3.960 0.001 0.000 0.218 360 G C 1.703 176.473 174.900 -0.217 0.000 1.164 360 G CA 1.559 46.573 45.100 -0.144 0.000 0.768 360 G HN 0.366 nan 8.290 nan 0.000 0.560 361 V N 1.510 121.277 119.914 -0.245 0.000 2.244 361 V HA -0.100 4.020 4.120 0.001 0.000 0.244 361 V C 3.355 179.337 176.094 -0.186 0.000 1.042 361 V CA 2.129 64.320 62.300 -0.182 0.000 1.006 361 V CB -1.036 30.705 31.823 -0.137 0.000 0.641 361 V HN 0.495 nan 8.190 nan 0.000 0.446 362 A N -0.663 122.016 122.820 -0.235 0.000 1.873 362 A HA -0.259 4.061 4.320 0.001 0.000 0.218 362 A C 1.921 179.346 177.584 -0.266 0.000 1.193 362 A CA 2.327 54.209 52.037 -0.257 0.000 0.629 362 A CB -0.579 18.258 19.000 -0.273 0.000 0.826 362 A HN 0.453 nan 8.150 nan 0.000 0.447 363 M N 0.547 119.932 119.600 -0.357 0.000 2.726 363 M HA 0.109 4.589 4.480 0.001 0.000 0.211 363 M C 1.026 177.210 176.300 -0.193 0.000 1.190 363 M CA 0.073 55.172 55.300 -0.335 0.000 1.000 363 M CB -1.147 31.125 32.600 -0.547 0.000 1.790 363 M HN 0.625 nan 8.290 nan 0.000 0.467 364 N N 1.150 119.761 118.700 -0.148 0.000 2.853 364 N HA -0.269 4.472 4.740 0.001 0.000 0.231 364 N C 0.127 175.599 175.510 -0.064 0.000 0.872 364 N CA 1.985 54.989 53.050 -0.076 0.000 1.144 364 N CB -0.540 37.920 38.487 -0.045 0.000 1.032 364 N HN 0.641 nan 8.380 nan 0.000 0.622 365 K N 0.415 120.766 120.400 -0.081 0.000 3.319 365 K HA 0.135 4.455 4.320 0.001 0.000 0.296 365 K C 0.032 176.586 176.600 -0.077 0.000 0.916 365 K CA 0.199 56.451 56.287 -0.059 0.000 1.103 365 K CB -0.185 32.289 32.500 -0.044 0.000 1.142 365 K HN 0.335 nan 8.250 nan 0.000 0.416 366 L N -0.230 120.939 121.223 -0.091 0.000 2.705 366 L HA 0.521 4.862 4.340 0.001 0.000 0.260 366 L C -1.937 174.901 176.870 -0.053 0.000 0.921 366 L CA -0.171 54.587 54.840 -0.136 0.000 0.948 366 L CB 1.971 43.840 42.059 -0.318 0.000 1.427 366 L HN 0.328 nan 8.230 nan 0.000 0.432 367 A N 4.073 126.935 122.820 0.070 0.000 2.581 367 A HA 0.853 5.173 4.320 0.001 0.000 0.290 367 A C -2.005 175.561 177.584 -0.029 0.000 1.119 367 A CA -0.678 51.391 52.037 0.054 0.000 0.670 367 A CB 1.313 20.262 19.000 -0.085 0.000 1.280 367 A HN 0.628 nan 8.150 nan 0.000 0.425 368 L N 1.891 122.815 121.223 -0.498 0.000 2.307 368 L HA 0.500 4.841 4.340 0.001 0.000 0.282 368 L C -1.964 174.787 176.870 -0.199 0.000 1.051 368 L CA -1.731 52.674 54.840 -0.725 0.000 0.804 368 L CB 1.601 42.741 42.059 -1.532 0.000 1.197 368 L HN 0.549 nan 8.230 nan 0.000 0.431 369 P HA 0.247 nan 4.420 nan 0.000 0.287 369 P C -0.457 177.091 177.300 0.413 0.000 1.281 369 P CA -0.267 62.966 63.100 0.222 0.000 0.781 369 P CB 1.036 32.847 31.700 0.185 0.000 0.903 370 I N 5.663 126.423 120.570 0.317 0.000 2.533 370 I HA 0.067 4.238 4.170 0.001 0.000 0.284 370 I C -1.622 174.589 176.117 0.156 0.000 1.109 370 I CA -1.736 59.733 61.300 0.280 0.000 1.412 370 I CB -0.005 38.111 38.000 0.192 0.000 1.396 370 I HN 0.184 nan 8.210 nan 0.000 0.543 371 P HA -0.045 nan 4.420 nan 0.000 0.264 371 P C 0.736 178.039 177.300 0.004 0.000 1.183 371 P CA 0.079 63.175 63.100 -0.007 0.000 0.763 371 P CB 0.552 32.189 31.700 -0.106 0.000 0.807 372 S N 0.997 116.699 115.700 0.002 0.000 2.383 372 S HA -0.131 4.339 4.470 0.001 0.000 0.229 372 S C 0.952 175.545 174.600 -0.012 0.000 1.030 372 S CA 1.558 59.760 58.200 0.003 0.000 1.002 372 S CB -1.043 62.158 63.200 0.002 0.000 0.829 372 S HN 0.599 nan 8.310 nan 0.000 0.467 373 T N -0.036 114.498 114.554 -0.033 0.000 3.466 373 T HA 0.585 4.935 4.350 0.001 0.000 0.297 373 T C -0.055 174.604 174.700 -0.068 0.000 1.640 373 T CA -0.592 61.482 62.100 -0.043 0.000 1.631 373 T CB -0.660 68.180 68.868 -0.046 0.000 0.928 373 T HN 0.619 nan 8.240 nan 0.000 0.688 374 C N 0.956 120.219 119.300 -0.062 0.000 2.454 374 C HA 0.902 5.362 4.460 0.001 0.000 0.336 374 C C -1.903 173.055 174.990 -0.054 0.000 1.189 374 C CA -2.232 56.728 59.018 -0.097 0.000 1.877 374 C CB 1.231 28.911 27.740 -0.101 0.000 2.348 374 C HN 0.565 nan 8.230 nan 0.000 0.508 375 P HA -0.015 nan 4.420 nan 0.000 0.269 375 P C 0.585 177.929 177.300 0.072 0.000 1.200 375 P CA 0.646 63.749 63.100 0.004 0.000 0.779 375 P CB 0.611 32.318 31.700 0.012 0.000 0.841 376 E N 2.542 122.779 120.200 0.062 0.000 2.023 376 E HA -0.171 4.180 4.350 0.001 0.000 0.196 376 E C -0.602 176.036 176.600 0.064 0.000 1.003 376 E CA 2.239 58.669 56.400 0.051 0.000 0.809 376 E CB -1.619 28.100 29.700 0.032 0.000 0.755 376 E HN 0.445 nan 8.360 nan 0.000 0.449 377 P HA -0.170 nan 4.420 nan 0.000 0.214 377 P C 1.205 178.497 177.300 -0.013 0.000 1.163 377 P CA 1.364 64.480 63.100 0.027 0.000 0.883 377 P CB -0.267 31.449 31.700 0.026 0.000 0.788 378 F N 0.935 120.851 119.950 -0.056 0.000 2.126 378 F HA -0.157 4.371 4.527 0.001 0.000 0.299 378 F C 2.799 178.530 175.800 -0.116 0.000 1.096 378 F CA 1.626 59.577 58.000 -0.082 0.000 1.255 378 F CB -1.489 37.463 39.000 -0.079 0.000 0.997 378 F HN -0.034 nan 8.300 nan 0.000 0.479 379 A N -0.491 122.383 122.820 0.091 0.000 1.877 379 A HA -0.200 4.120 4.320 0.001 0.000 0.216 379 A C 2.127 179.674 177.584 -0.062 0.000 1.186 379 A CA 1.723 53.767 52.037 0.010 0.000 0.620 379 A CB -0.553 18.464 19.000 0.029 0.000 0.822 379 A HN 0.191 nan 8.150 nan 0.000 0.443 380 K N -0.870 119.497 120.400 -0.054 0.000 2.217 380 K HA 0.059 4.380 4.320 0.001 0.000 0.202 380 K C 1.680 178.194 176.600 -0.143 0.000 1.051 380 K CA 0.480 56.720 56.287 -0.079 0.000 0.952 380 K CB -0.362 32.107 32.500 -0.052 0.000 0.736 380 K HN 0.363 nan 8.250 nan 0.000 0.453 381 L N 0.478 121.593 121.223 -0.180 0.000 1.988 381 L HA -0.061 4.280 4.340 0.001 0.000 0.207 381 L C 1.855 178.508 176.870 -0.362 0.000 1.071 381 L CA 1.816 56.509 54.840 -0.245 0.000 0.744 381 L CB -0.496 41.379 42.059 -0.307 0.000 0.893 381 L HN 0.220 nan 8.230 nan 0.000 0.433 382 M N -1.118 118.197 119.600 -0.475 0.000 2.149 382 M HA -0.251 4.229 4.480 0.001 0.000 0.261 382 M C 2.177 177.855 176.300 -1.037 0.000 1.064 382 M CA 1.753 56.469 55.300 -0.974 0.000 1.102 382 M CB -0.477 31.499 32.600 -1.040 0.000 1.369 382 M HN 0.342 nan 8.290 nan 0.000 0.408 383 E N 0.615 120.521 120.200 -0.490 0.000 2.058 383 E HA -0.225 4.125 4.350 0.001 0.000 0.194 383 E C 1.318 177.815 176.600 -0.172 0.000 0.997 383 E CA 1.466 57.735 56.400 -0.219 0.000 0.801 383 E CB 0.111 29.759 29.700 -0.088 0.000 0.746 383 E HN 0.473 nan 8.360 nan 0.000 0.450 384 D N -0.246 120.038 120.400 -0.192 0.000 2.234 384 D HA -0.095 4.546 4.640 0.001 0.000 0.205 384 D C 1.957 178.181 176.300 -0.128 0.000 0.962 384 D CA 0.477 54.408 54.000 -0.116 0.000 0.855 384 D CB -0.420 40.320 40.800 -0.101 0.000 0.951 384 D HN 0.269 nan 8.370 nan 0.000 0.500 385 C N 0.493 119.626 119.300 -0.279 0.000 2.422 385 C HA -0.113 4.348 4.460 0.001 0.000 0.279 385 C C 1.559 176.481 174.990 -0.114 0.000 1.305 385 C CA 0.004 58.878 59.018 -0.240 0.000 1.757 385 C CB -0.904 26.588 27.740 -0.412 0.000 1.962 385 C HN 0.437 nan 8.230 nan 0.000 0.499 386 W N 1.545 122.657 121.300 -0.314 0.000 3.364 386 W HA 0.294 4.954 4.660 0.001 0.000 0.397 386 W C 0.483 176.947 176.519 -0.092 0.000 1.107 386 W CA -1.089 55.909 57.345 -0.577 0.000 1.892 386 W CB -1.874 27.131 29.460 -0.759 0.000 1.027 386 W HN 0.371 nan 8.180 nan 0.000 0.761 387 N N 2.630 121.469 118.700 0.232 0.000 2.468 387 N HA 0.016 4.756 4.740 0.001 0.000 0.265 387 N C -0.781 174.923 175.510 0.322 0.000 1.199 387 N CA -0.673 52.508 53.050 0.219 0.000 0.928 387 N CB 1.350 39.917 38.487 0.134 0.000 1.059 387 N HN -0.226 nan 8.380 nan 0.000 0.467 388 P HA -0.164 nan 4.420 nan 0.000 0.219 388 P C -0.421 176.958 177.300 0.132 0.000 1.146 388 P CA 1.170 64.402 63.100 0.220 0.000 0.808 388 P CB 0.036 31.820 31.700 0.139 0.000 0.779 389 D N 0.600 121.072 120.400 0.120 0.000 2.347 389 D HA 0.105 4.745 4.640 0.001 0.000 0.235 389 D C -1.195 175.145 176.300 0.067 0.000 1.149 389 D CA -2.678 51.373 54.000 0.085 0.000 0.850 389 D CB 0.874 41.732 40.800 0.097 0.000 1.061 389 D HN -0.070 nan 8.370 nan 0.000 0.487 390 P HA -0.231 nan 4.420 nan 0.000 0.217 390 P C 0.792 178.009 177.300 -0.138 0.000 1.151 390 P CA 1.313 64.355 63.100 -0.097 0.000 0.849 390 P CB 0.042 31.601 31.700 -0.236 0.000 0.787 391 H N -0.821 118.273 119.070 0.041 0.000 2.546 391 H HA 0.126 4.682 4.556 0.001 0.000 0.277 391 H C 1.271 176.614 175.328 0.025 0.000 1.004 391 H CA 0.863 56.927 56.048 0.027 0.000 1.231 391 H CB -0.256 29.516 29.762 0.017 0.000 1.382 391 H HN 0.182 nan 8.280 nan 0.000 0.580 392 S N 0.350 116.121 115.700 0.119 0.000 2.557 392 S HA 0.148 4.619 4.470 0.001 0.000 0.223 392 S C 0.787 175.418 174.600 0.051 0.000 0.969 392 S CA -0.248 58.001 58.200 0.081 0.000 0.927 392 S CB 0.619 63.866 63.200 0.078 0.000 0.806 392 S HN 0.276 nan 8.310 nan 0.000 0.489 393 R N 2.599 123.126 120.500 0.045 0.000 2.457 393 R HA 0.356 4.697 4.340 0.001 0.000 0.284 393 R C -2.435 173.849 176.300 -0.026 0.000 1.024 393 R CA -1.793 54.316 56.100 0.015 0.000 1.025 393 R CB 0.126 30.453 30.300 0.045 0.000 1.063 393 R HN 0.129 nan 8.270 nan 0.000 0.493 394 P HA -0.016 nan 4.420 nan 0.000 0.273 394 P C -0.597 176.619 177.300 -0.141 0.000 1.250 394 P CA -0.294 62.749 63.100 -0.094 0.000 0.793 394 P CB 0.827 32.455 31.700 -0.119 0.000 1.011 395 S N -0.446 115.191 115.700 -0.105 0.000 2.713 395 S HA 0.300 4.770 4.470 0.001 0.000 0.283 395 S C 0.952 175.457 174.600 -0.159 0.000 1.161 395 S CA -0.504 57.645 58.200 -0.084 0.000 0.999 395 S CB 0.188 63.398 63.200 0.015 0.000 1.039 395 S HN 0.235 nan 8.310 nan 0.000 0.548 396 F N 0.820 120.756 119.950 -0.023 0.000 2.451 396 F HA 0.019 4.546 4.527 0.001 0.000 0.299 396 F C 2.637 178.382 175.800 -0.090 0.000 1.101 396 F CA 1.144 59.067 58.000 -0.128 0.000 1.436 396 F CB -0.891 37.987 39.000 -0.203 0.000 1.074 396 F HN 0.630 nan 8.300 nan 0.000 0.553 397 T N -0.442 114.170 114.554 0.098 0.000 2.770 397 T HA -0.137 4.213 4.350 0.001 0.000 0.263 397 T C 1.724 176.434 174.700 0.017 0.000 1.039 397 T CA 1.450 63.583 62.100 0.056 0.000 1.142 397 T CB -0.275 68.623 68.868 0.048 0.000 0.868 397 T HN 0.156 nan 8.240 nan 0.000 0.435 398 N N 1.530 120.223 118.700 -0.011 0.000 2.069 398 N HA 0.008 4.749 4.740 0.001 0.000 0.191 398 N C 1.816 177.299 175.510 -0.045 0.000 1.031 398 N CA 0.923 53.955 53.050 -0.030 0.000 0.852 398 N CB -0.596 37.862 38.487 -0.047 0.000 1.018 398 N HN 0.366 nan 8.380 nan 0.000 0.423 399 I N 0.644 121.171 120.570 -0.072 0.000 2.163 399 I HA -0.254 3.916 4.170 0.001 0.000 0.243 399 I C 2.036 178.137 176.117 -0.027 0.000 1.085 399 I CA 0.980 62.233 61.300 -0.078 0.000 1.347 399 I CB -0.307 37.609 38.000 -0.140 0.000 1.044 399 I HN 0.095 nan 8.210 nan 0.000 0.408 400 L N 0.230 121.459 121.223 0.009 0.000 2.042 400 L HA -0.265 4.076 4.340 0.001 0.000 0.210 400 L C 2.265 179.143 176.870 0.014 0.000 1.076 400 L CA 1.372 56.228 54.840 0.027 0.000 0.749 400 L CB -0.679 41.405 42.059 0.042 0.000 0.893 400 L HN 0.319 nan 8.230 nan 0.000 0.432 401 D N -0.417 119.986 120.400 0.005 0.000 2.097 401 D HA -0.205 4.435 4.640 0.001 0.000 0.195 401 D C 2.234 178.529 176.300 -0.008 0.000 0.989 401 D CA 1.235 55.237 54.000 0.002 0.000 0.827 401 D CB -0.148 40.652 40.800 -0.001 0.000 0.966 401 D HN 0.458 nan 8.370 nan 0.000 0.456 402 Q N 0.199 119.984 119.800 -0.026 0.000 2.096 402 Q HA -0.088 4.253 4.340 0.001 0.000 0.204 402 Q C 2.544 178.520 176.000 -0.041 0.000 0.982 402 Q CA 0.746 56.524 55.803 -0.042 0.000 0.850 402 Q CB -0.094 28.599 28.738 -0.075 0.000 0.901 402 Q HN 0.316 nan 8.270 nan 0.000 0.422 403 L N 0.413 121.612 121.223 -0.040 0.000 2.201 403 L HA -0.131 4.210 4.340 0.001 0.000 0.212 403 L C 2.576 179.462 176.870 0.027 0.000 1.105 403 L CA 1.413 56.241 54.840 -0.020 0.000 0.775 403 L CB -0.617 41.443 42.059 0.001 0.000 0.913 403 L HN 0.416 nan 8.230 nan 0.000 0.440 404 T N -4.928 109.640 114.554 0.024 0.000 3.023 404 T HA -0.003 4.347 4.350 0.001 0.000 0.266 404 T C 1.010 175.726 174.700 0.026 0.000 1.093 404 T CA 0.405 62.524 62.100 0.032 0.000 1.129 404 T CB -0.266 68.619 68.868 0.028 0.000 0.899 404 T HN 0.108 nan 8.240 nan 0.000 0.491 405 T N 0.000 114.565 114.554 0.018 0.000 3.816 405 T HA 0.000 4.350 4.350 0.001 0.000 0.228 405 T CA 0.000 62.110 62.100 0.016 0.000 1.349 405 T CB 0.000 68.872 68.868 0.007 0.000 0.612 405 T HN 0.000 nan 8.240 nan 0.000 0.658