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 1qso_1_A DATA FIRST_RESID 8 DATA SEQUENCE NITVRFVTEN DKEGWQRLWK SYQDFYEVSF PDDLDDFNFG RFLDPNIKMW DATA SEQUENCE AAVAVESSSE KIIGMINFFN HMTTWDFKDK IYINDLYVDE NSRVKGAGGK DATA SEQUENCE LIQFVYDEAD KLGTPSVYWC TDESNHRAQL LYVKVGYKAP KILYKRKGY 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.489 175.510 -0.035 0.000 1.280 8 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 8 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 9 I N 0.177 120.723 120.570 -0.039 0.000 8.905 9 I HA -0.214 3.956 4.170 -0.000 0.000 0.126 9 I C -1.066 175.018 176.117 -0.054 0.000 1.862 9 I CA 1.373 62.642 61.300 -0.052 0.000 2.041 9 I CB -0.694 37.268 38.000 -0.063 0.000 3.915 9 I HN 0.509 nan 8.210 nan 0.000 0.170 10 T N 3.146 117.659 114.554 -0.068 0.000 3.109 10 T HA 0.677 5.027 4.350 -0.000 0.000 0.311 10 T C -0.660 173.962 174.700 -0.129 0.000 1.011 10 T CA -0.918 61.138 62.100 -0.074 0.000 1.026 10 T CB 1.571 70.411 68.868 -0.048 0.000 1.047 10 T HN 0.455 nan 8.240 nan 0.000 0.448 11 V N 4.226 124.027 119.914 -0.187 0.000 2.439 11 V HA 0.808 4.928 4.120 -0.000 0.000 0.282 11 V C 0.380 176.172 176.094 -0.502 0.000 1.039 11 V CA -0.743 61.320 62.300 -0.395 0.000 0.913 11 V CB 0.884 32.387 31.823 -0.534 0.000 0.983 11 V HN 1.120 nan 8.190 nan 0.000 0.460 12 R N 2.932 123.091 120.500 -0.568 0.000 2.739 12 R HA 0.609 4.949 4.340 -0.000 0.000 0.271 12 R C -1.402 174.667 176.300 -0.385 0.000 1.010 12 R CA -0.897 54.967 56.100 -0.393 0.000 0.897 12 R CB 1.115 31.362 30.300 -0.090 0.000 1.236 12 R HN 0.336 nan 8.270 nan 0.000 0.466 13 F N 1.716 121.633 119.950 -0.055 0.000 2.529 13 F HA 0.129 4.656 4.527 -0.000 0.000 0.365 13 F C 1.177 176.943 175.800 -0.056 0.000 1.102 13 F CA -0.350 57.653 58.000 0.006 0.000 1.271 13 F CB 1.083 40.165 39.000 0.137 0.000 1.120 13 F HN 0.332 nan 8.300 nan 0.000 0.579 14 V N 0.883 120.838 119.914 0.067 0.000 2.788 14 V HA 0.221 4.341 4.120 -0.000 0.000 0.307 14 V C 0.272 176.399 176.094 0.054 0.000 1.069 14 V CA -0.514 61.790 62.300 0.006 0.000 1.173 14 V CB 0.146 31.843 31.823 -0.209 0.000 0.925 14 V HN 0.851 nan 8.190 nan 0.000 0.492 15 T N 0.465 115.093 114.554 0.123 0.000 2.948 15 T HA 0.448 4.798 4.350 -0.000 0.000 0.285 15 T C 0.722 175.540 174.700 0.197 0.000 1.019 15 T CA -0.439 61.734 62.100 0.121 0.000 1.013 15 T CB 1.728 70.653 68.868 0.095 0.000 1.117 15 T HN 0.711 nan 8.240 nan 0.000 0.533 16 E N 0.461 120.748 120.200 0.146 0.000 2.209 16 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 16 E C 1.223 177.871 176.600 0.079 0.000 0.993 16 E CA 0.843 57.327 56.400 0.139 0.000 0.819 16 E CB -0.099 29.643 29.700 0.070 0.000 0.745 16 E HN 0.541 nan 8.360 nan 0.000 0.477 17 N N 0.909 119.655 118.700 0.077 0.000 2.370 17 N HA -0.038 4.702 4.740 -0.000 0.000 0.198 17 N C 0.299 175.849 175.510 0.067 0.000 1.156 17 N CA 0.350 53.429 53.050 0.049 0.000 0.839 17 N CB 0.409 38.922 38.487 0.044 0.000 0.989 17 N HN 0.121 nan 8.380 nan 0.000 0.468 18 D N 0.055 120.529 120.400 0.122 0.000 2.417 18 D HA 0.004 4.644 4.640 -0.000 0.000 0.207 18 D C 1.696 178.095 176.300 0.165 0.000 1.075 18 D CA 0.094 54.200 54.000 0.177 0.000 0.851 18 D CB 0.553 41.501 40.800 0.246 0.000 0.976 18 D HN 0.166 nan 8.370 nan 0.000 0.505 19 K N 1.493 121.811 120.400 -0.138 0.000 2.089 19 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 19 K C 1.809 178.294 176.600 -0.192 0.000 1.048 19 K CA 1.409 57.234 56.287 -0.770 0.000 0.926 19 K CB 0.178 31.941 32.500 -1.228 0.000 0.714 19 K HN 0.030 nan 8.250 nan 0.000 0.448 20 E N -1.047 119.113 120.200 -0.066 0.000 2.072 20 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 20 E C 1.927 178.600 176.600 0.122 0.000 0.985 20 E CA 1.140 57.559 56.400 0.031 0.000 0.801 20 E CB -0.158 29.550 29.700 0.014 0.000 0.750 20 E HN 0.531 nan 8.360 nan 0.000 0.452 21 G N 0.187 109.073 108.800 0.143 0.000 2.408 21 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 21 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 21 G C 1.229 176.279 174.900 0.250 0.000 1.150 21 G CA 0.521 45.721 45.100 0.166 0.000 0.776 21 G HN 0.476 nan 8.290 nan 0.000 0.542 22 W N 1.077 122.451 121.300 0.124 0.000 2.388 22 W HA -0.002 4.658 4.660 -0.000 0.000 0.294 22 W C 2.593 179.251 176.519 0.231 0.000 1.212 22 W CA 1.209 58.677 57.345 0.206 0.000 1.271 22 W CB 0.161 29.833 29.460 0.353 0.000 1.126 22 W HN 0.233 nan 8.180 nan 0.000 0.535 23 Q N 0.092 120.209 119.800 0.528 0.000 2.224 23 Q HA -0.202 4.138 4.340 -0.000 0.000 0.203 23 Q C 2.358 178.475 176.000 0.195 0.000 0.970 23 Q CA 0.947 56.978 55.803 0.380 0.000 0.865 23 Q CB -0.355 28.580 28.738 0.329 0.000 0.922 23 Q HN 0.162 nan 8.270 nan 0.000 0.445 24 R N 1.128 121.717 120.500 0.149 0.000 2.081 24 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 24 R C 1.930 178.270 176.300 0.067 0.000 1.131 24 R CA 1.242 57.404 56.100 0.103 0.000 0.960 24 R CB -0.379 29.981 30.300 0.100 0.000 0.856 24 R HN 0.297 nan 8.270 nan 0.000 0.436 25 L N -0.904 120.341 121.223 0.036 0.000 2.044 25 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 25 L C 2.574 179.349 176.870 -0.157 0.000 1.075 25 L CA 1.179 56.020 54.840 0.001 0.000 0.747 25 L CB -0.806 41.267 42.059 0.024 0.000 0.903 25 L HN 0.325 nan 8.230 nan 0.000 0.435 26 W N 1.985 123.003 121.300 -0.471 0.000 2.308 26 W HA -0.293 4.367 4.660 -0.000 0.000 0.301 26 W C 2.213 178.669 176.519 -0.104 0.000 1.220 26 W CA 1.788 58.883 57.345 -0.417 0.000 1.240 26 W CB 0.054 29.158 29.460 -0.593 0.000 1.142 26 W HN 0.178 nan 8.180 nan 0.000 0.521 27 K N -0.216 120.165 120.400 -0.031 0.000 2.044 27 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 27 K C 2.246 178.742 176.600 -0.173 0.000 1.049 27 K CA 1.620 57.852 56.287 -0.091 0.000 0.945 27 K CB -0.471 32.038 32.500 0.015 0.000 0.724 27 K HN -0.084 nan 8.250 nan 0.000 0.440 28 S N 0.814 116.410 115.700 -0.173 0.000 2.370 28 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 28 S C 1.780 176.099 174.600 -0.468 0.000 1.033 28 S CA 1.364 59.438 58.200 -0.210 0.000 1.011 28 S CB -0.475 62.690 63.200 -0.058 0.000 0.852 28 S HN 0.324 nan 8.310 nan 0.000 0.457 29 Y N 2.301 122.029 120.300 -0.954 0.000 2.181 29 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 29 Y C 2.436 178.147 175.900 -0.314 0.000 1.146 29 Y CA 1.671 59.266 58.100 -0.842 0.000 1.164 29 Y CB -0.557 37.490 38.460 -0.689 0.000 0.982 29 Y HN 0.271 nan 8.280 nan 0.000 0.515 30 Q N -0.207 119.365 119.800 -0.381 0.000 2.050 30 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 30 Q C 1.824 177.625 176.000 -0.331 0.000 0.980 30 Q CA 1.613 57.126 55.803 -0.483 0.000 0.840 30 Q CB -0.176 28.219 28.738 -0.572 0.000 0.898 30 Q HN 0.503 nan 8.270 nan 0.000 0.424 31 D N 0.374 120.636 120.400 -0.230 0.000 2.092 31 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 31 D C 1.563 177.788 176.300 -0.125 0.000 0.994 31 D CA 0.944 54.855 54.000 -0.147 0.000 0.828 31 D CB -0.491 40.260 40.800 -0.082 0.000 0.963 31 D HN 0.138 nan 8.370 nan 0.000 0.450 32 F N 0.561 120.365 119.950 -0.243 0.000 2.087 32 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 32 F C 1.855 177.451 175.800 -0.341 0.000 1.100 32 F CA 1.499 59.346 58.000 -0.255 0.000 1.226 32 F CB -0.597 38.266 39.000 -0.229 0.000 0.983 32 F HN 0.012 nan 8.300 nan 0.000 0.479 33 Y N 0.623 120.678 120.300 -0.408 0.000 2.462 33 Y HA 0.141 4.691 4.550 -0.000 0.000 0.293 33 Y C 0.459 176.143 175.900 -0.360 0.000 1.195 33 Y CA 0.076 57.897 58.100 -0.465 0.000 1.276 33 Y CB -0.434 37.774 38.460 -0.420 0.000 1.082 33 Y HN 0.076 nan 8.280 nan 0.000 0.514 34 E N -0.168 119.905 120.200 -0.213 0.000 2.269 34 E HA -0.190 4.160 4.350 -0.000 0.000 0.223 34 E C -1.093 175.399 176.600 -0.181 0.000 1.244 34 E CA 0.900 57.192 56.400 -0.179 0.000 0.713 34 E CB -1.425 28.183 29.700 -0.152 0.000 1.178 34 E HN 0.270 nan 8.360 nan 0.000 0.370 35 V N -3.654 116.098 119.914 -0.271 0.000 3.114 35 V HA 0.891 5.011 4.120 -0.000 0.000 0.308 35 V C -0.215 175.584 176.094 -0.490 0.000 1.168 35 V CA -0.408 61.675 62.300 -0.362 0.000 1.015 35 V CB 2.713 34.261 31.823 -0.458 0.000 1.050 35 V HN 0.037 nan 8.190 nan 0.000 0.433 36 S N 1.581 117.023 115.700 -0.429 0.000 2.746 36 S HA 0.682 5.152 4.470 -0.000 0.000 0.273 36 S C -0.866 173.614 174.600 -0.201 0.000 1.172 36 S CA -0.493 57.507 58.200 -0.334 0.000 1.116 36 S CB 0.029 63.141 63.200 -0.147 0.000 1.057 36 S HN 0.579 nan 8.310 nan 0.000 0.483 37 F N 4.461 124.432 119.950 0.035 0.000 2.406 37 F HA 0.373 4.900 4.527 -0.000 0.000 0.327 37 F C -1.199 174.683 175.800 0.137 0.000 1.153 37 F CA -1.839 56.233 58.000 0.119 0.000 1.218 37 F CB 0.342 39.486 39.000 0.240 0.000 1.215 37 F HN 0.383 nan 8.300 nan 0.000 0.570 38 P HA -0.031 nan 4.420 nan 0.000 0.265 38 P C -0.317 177.116 177.300 0.221 0.000 1.187 38 P CA 0.079 63.307 63.100 0.213 0.000 0.766 38 P CB 0.642 32.438 31.700 0.161 0.000 0.820 39 D N 0.919 121.411 120.400 0.153 0.000 2.242 39 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 39 D C 0.379 176.768 176.300 0.149 0.000 1.012 39 D CA 1.716 55.799 54.000 0.138 0.000 0.875 39 D CB -0.281 40.571 40.800 0.086 0.000 0.922 39 D HN 0.514 nan 8.370 nan 0.000 0.448 40 D N -0.404 120.067 120.400 0.118 0.000 3.163 40 D HA 0.105 4.745 4.640 -0.000 0.000 0.284 40 D C 0.817 177.184 176.300 0.111 0.000 1.368 40 D CA -0.106 53.951 54.000 0.095 0.000 0.895 40 D CB 0.969 41.793 40.800 0.040 0.000 1.061 40 D HN 0.094 nan 8.370 nan 0.000 0.496 41 L N 0.221 121.558 121.223 0.191 0.000 2.425 41 L HA 0.108 4.448 4.340 -0.000 0.000 0.215 41 L C 1.224 178.162 176.870 0.113 0.000 1.065 41 L CA 1.267 56.233 54.840 0.210 0.000 0.842 41 L CB 0.231 42.478 42.059 0.313 0.000 1.033 41 L HN -0.205 nan 8.230 nan 0.000 0.474 42 D N 0.295 120.769 120.400 0.124 0.000 2.116 42 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 42 D C 1.561 177.807 176.300 -0.089 0.000 0.998 42 D CA 1.766 55.762 54.000 -0.008 0.000 0.836 42 D CB -0.175 40.722 40.800 0.162 0.000 0.951 42 D HN 0.352 nan 8.370 nan 0.000 0.449 43 D N -0.370 120.021 120.400 -0.014 0.000 2.117 43 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 43 D C 1.838 178.129 176.300 -0.015 0.000 0.987 43 D CA 0.479 54.464 54.000 -0.026 0.000 0.829 43 D CB -0.616 40.188 40.800 0.007 0.000 0.961 43 D HN 0.270 nan 8.370 nan 0.000 0.460 44 F N 1.481 121.321 119.950 -0.182 0.000 2.051 44 F HA -0.259 4.268 4.527 -0.000 0.000 0.296 44 F C 2.058 177.615 175.800 -0.405 0.000 1.122 44 F CA 1.002 58.862 58.000 -0.233 0.000 1.201 44 F CB 0.061 38.951 39.000 -0.182 0.000 0.978 44 F HN -0.157 nan 8.300 nan 0.000 0.472 45 N N 0.607 118.926 118.700 -0.635 0.000 2.036 45 N HA -0.258 4.482 4.740 -0.000 0.000 0.195 45 N C 1.680 176.237 175.510 -1.589 0.000 1.037 45 N CA 1.746 54.039 53.050 -1.263 0.000 0.855 45 N CB -1.125 36.624 38.487 -1.230 0.000 1.033 45 N HN 0.298 nan 8.380 nan 0.000 0.423 46 F N 1.278 120.527 119.950 -1.168 0.000 2.373 46 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 46 F C 2.193 177.711 175.800 -0.470 0.000 1.080 46 F CA 1.036 58.598 58.000 -0.731 0.000 1.417 46 F CB -0.395 38.282 39.000 -0.538 0.000 1.070 46 F HN 0.075 nan 8.300 nan 0.000 0.546 47 G N 0.408 109.010 108.800 -0.330 0.000 2.434 47 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.214 47 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.214 47 G C 1.758 176.459 174.900 -0.331 0.000 1.202 47 G CA 0.643 45.605 45.100 -0.231 0.000 0.788 47 G HN 0.292 nan 8.290 nan 0.000 0.539 48 R N -0.283 119.896 120.500 -0.534 0.000 2.115 48 R HA 0.022 4.362 4.340 -0.000 0.000 0.230 48 R C 2.167 178.228 176.300 -0.399 0.000 1.111 48 R CA 0.922 56.722 56.100 -0.500 0.000 0.976 48 R CB -1.049 28.866 30.300 -0.641 0.000 0.870 48 R HN 0.308 nan 8.270 nan 0.000 0.445 49 F N 1.872 121.491 119.950 -0.552 0.000 2.126 49 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 49 F C 2.320 177.821 175.800 -0.499 0.000 1.096 49 F CA 0.622 58.256 58.000 -0.610 0.000 1.255 49 F CB -0.638 37.805 39.000 -0.928 0.000 0.997 49 F HN -0.072 nan 8.300 nan 0.000 0.479 50 L N -1.186 119.904 121.223 -0.221 0.000 2.375 50 L HA 0.008 4.348 4.340 -0.000 0.000 0.215 50 L C 0.447 177.223 176.870 -0.157 0.000 1.108 50 L CA 0.103 54.843 54.840 -0.168 0.000 0.830 50 L CB -0.302 41.703 42.059 -0.089 0.000 0.959 50 L HN -0.117 nan 8.230 nan 0.000 0.457 51 D N 2.013 122.301 120.400 -0.186 0.000 2.401 51 D HA 0.023 4.663 4.640 -0.000 0.000 0.254 51 D C -1.648 174.533 176.300 -0.197 0.000 1.192 51 D CA -1.861 52.038 54.000 -0.168 0.000 0.885 51 D CB 1.232 41.924 40.800 -0.179 0.000 1.147 51 D HN 0.008 nan 8.370 nan 0.000 0.478 52 P HA 0.086 nan 4.420 nan 0.000 0.255 52 P C -0.288 176.939 177.300 -0.122 0.000 1.427 52 P CA 0.154 63.173 63.100 -0.136 0.000 0.863 52 P CB 0.275 31.923 31.700 -0.085 0.000 1.444 53 N N -0.599 118.012 118.700 -0.150 0.000 2.143 53 N HA 0.132 4.872 4.740 -0.000 0.000 0.229 53 N C 0.927 176.343 175.510 -0.157 0.000 1.294 53 N CA -0.226 52.752 53.050 -0.120 0.000 0.883 53 N CB 0.831 39.269 38.487 -0.082 0.000 1.148 53 N HN 0.066 nan 8.380 nan 0.000 0.511 54 I N 0.966 121.388 120.570 -0.247 0.000 2.731 54 I HA 0.058 4.228 4.170 -0.000 0.000 0.260 54 I C 0.424 176.328 176.117 -0.355 0.000 1.138 54 I CA 0.871 62.003 61.300 -0.280 0.000 1.461 54 I CB -0.375 37.423 38.000 -0.337 0.000 1.128 54 I HN 0.003 nan 8.210 nan 0.000 0.438 55 K N 1.035 121.078 120.400 -0.596 0.000 3.244 55 K HA -0.128 4.192 4.320 -0.000 0.000 0.269 55 K C -0.022 175.858 176.600 -1.200 0.000 1.150 55 K CA 0.247 55.936 56.287 -0.996 0.000 0.799 55 K CB -1.345 30.949 32.500 -0.343 0.000 1.286 55 K HN 0.310 nan 8.250 nan 0.000 0.488 56 M N 1.416 120.299 119.600 -1.194 0.000 2.122 56 M HA 0.335 4.815 4.480 -0.000 0.000 0.269 56 M C -1.418 174.532 176.300 -0.583 0.000 0.954 56 M CA -0.509 54.440 55.300 -0.585 0.000 0.998 56 M CB 1.033 33.435 32.600 -0.329 0.000 1.755 56 M HN 0.219 nan 8.290 nan 0.000 0.459 57 W N 3.009 124.048 121.300 -0.434 0.000 2.576 57 W HA 0.853 5.513 4.660 -0.000 0.000 0.360 57 W C -0.539 175.359 176.519 -1.035 0.000 1.109 57 W CA -1.208 55.753 57.345 -0.641 0.000 1.237 57 W CB 1.849 30.986 29.460 -0.538 0.000 1.369 57 W HN 0.713 nan 8.180 nan 0.000 0.609 58 A N 0.706 123.149 122.820 -0.629 0.000 2.459 58 A HA 0.799 5.119 4.320 -0.000 0.000 0.296 58 A C -1.448 176.003 177.584 -0.222 0.000 1.039 58 A CA -0.549 51.046 52.037 -0.737 0.000 0.698 58 A CB 1.269 19.115 19.000 -1.923 0.000 1.261 58 A HN 0.711 nan 8.150 nan 0.000 0.405 59 A N 1.092 123.883 122.820 -0.047 0.000 2.413 59 A HA 0.896 5.216 4.320 -0.000 0.000 0.307 59 A C -0.374 177.115 177.584 -0.158 0.000 1.087 59 A CA -0.186 51.727 52.037 -0.208 0.000 0.750 59 A CB 1.482 20.105 19.000 -0.628 0.000 1.296 59 A HN 2.196 nan 8.150 nan 0.000 0.423 60 V N -1.650 118.157 119.914 -0.178 0.000 2.823 60 V HA 0.921 5.041 4.120 -0.000 0.000 0.312 60 V C 0.063 176.063 176.094 -0.157 0.000 1.072 60 V CA -0.541 61.713 62.300 -0.077 0.000 0.937 60 V CB 1.322 33.183 31.823 0.063 0.000 1.013 60 V HN 1.744 nan 8.190 nan 0.000 0.430 61 A N 3.422 126.171 122.820 -0.118 0.000 2.249 61 A HA 0.809 5.129 4.320 -0.000 0.000 0.314 61 A C -0.135 177.406 177.584 -0.071 0.000 1.290 61 A CA -0.213 51.748 52.037 -0.126 0.000 0.893 61 A CB 0.865 19.787 19.000 -0.129 0.000 1.165 61 A HN 2.153 nan 8.150 nan 0.000 0.530 62 V N 1.042 120.918 119.914 -0.062 0.000 2.667 62 V HA 0.559 4.679 4.120 -0.000 0.000 0.308 62 V C -0.071 176.003 176.094 -0.034 0.000 1.048 62 V CA -0.801 61.480 62.300 -0.032 0.000 0.928 62 V CB 1.459 33.273 31.823 -0.015 0.000 1.004 62 V HN 0.861 nan 8.190 nan 0.000 0.444 63 E N 2.705 122.891 120.200 -0.024 0.000 2.384 63 E HA 0.172 4.522 4.350 -0.000 0.000 0.266 63 E C 0.840 177.429 176.600 -0.018 0.000 1.012 63 E CA 0.210 56.596 56.400 -0.023 0.000 0.901 63 E CB 1.399 31.088 29.700 -0.018 0.000 0.967 63 E HN 0.860 nan 8.360 nan 0.000 0.435 64 S N 1.624 117.312 115.700 -0.019 0.000 2.348 64 S HA -0.147 4.323 4.470 -0.000 0.000 0.221 64 S C 1.818 176.413 174.600 -0.009 0.000 1.033 64 S CA 1.082 59.274 58.200 -0.014 0.000 1.010 64 S CB 0.025 63.216 63.200 -0.015 0.000 0.891 64 S HN 0.383 nan 8.310 nan 0.000 0.442 65 S N 0.989 116.684 115.700 -0.009 0.000 2.317 65 S HA -0.030 4.440 4.470 -0.000 0.000 0.212 65 S C 2.168 176.766 174.600 -0.004 0.000 1.030 65 S CA 1.053 59.249 58.200 -0.006 0.000 0.970 65 S CB -0.634 62.562 63.200 -0.007 0.000 0.928 65 S HN 0.519 nan 8.310 nan 0.000 0.451 66 S N 0.400 116.097 115.700 -0.005 0.000 2.420 66 S HA -0.193 4.277 4.470 -0.000 0.000 0.237 66 S C 0.775 175.376 174.600 0.002 0.000 1.023 66 S CA 1.411 59.610 58.200 -0.002 0.000 0.991 66 S CB -0.512 62.686 63.200 -0.004 0.000 0.792 66 S HN 0.406 nan 8.310 nan 0.000 0.488 67 E N -0.271 119.929 120.200 0.000 0.000 3.547 67 E HA -0.221 4.129 4.350 -0.000 0.000 0.300 67 E C -0.066 176.541 176.600 0.010 0.000 0.857 67 E CA 1.347 57.750 56.400 0.004 0.000 1.039 67 E CB -1.744 27.961 29.700 0.008 0.000 1.524 67 E HN 0.931 nan 8.360 nan 0.000 0.457 68 K N 0.575 120.980 120.400 0.009 0.000 2.174 68 K HA 0.493 4.813 4.320 -0.000 0.000 0.275 68 K C 0.445 177.054 176.600 0.016 0.000 1.015 68 K CA -0.573 55.724 56.287 0.017 0.000 0.933 68 K CB 0.999 33.508 32.500 0.015 0.000 1.025 68 K HN -0.067 nan 8.250 nan 0.000 0.463 69 I N 4.209 124.799 120.570 0.033 0.000 2.598 69 I HA -0.119 4.051 4.170 -0.000 0.000 0.284 69 I C 1.015 177.147 176.117 0.025 0.000 1.140 69 I CA -0.261 61.061 61.300 0.038 0.000 1.420 69 I CB 0.373 38.423 38.000 0.084 0.000 1.387 69 I HN 0.711 nan 8.210 nan 0.000 0.553 70 I N 4.575 125.143 120.570 -0.004 0.000 2.681 70 I HA 0.223 4.393 4.170 -0.000 0.000 0.247 70 I C 1.177 177.271 176.117 -0.038 0.000 1.091 70 I CA 0.761 62.044 61.300 -0.028 0.000 1.442 70 I CB -0.738 37.228 38.000 -0.057 0.000 1.219 70 I HN 0.610 nan 8.210 nan 0.000 0.451 71 G N 1.059 109.831 108.800 -0.047 0.000 2.658 71 G HA2 0.692 4.652 3.960 -0.000 0.000 0.292 71 G HA3 0.692 4.652 3.960 -0.000 0.000 0.292 71 G C -0.811 174.084 174.900 -0.009 0.000 1.320 71 G CA -0.472 44.598 45.100 -0.049 0.000 0.933 71 G HN 0.108 nan 8.290 nan 0.000 0.476 72 M N -0.724 118.883 119.600 0.012 0.000 2.658 72 M HA 0.869 5.349 4.480 -0.000 0.000 0.295 72 M C -1.525 174.786 176.300 0.019 0.000 1.248 72 M CA -1.064 54.260 55.300 0.041 0.000 0.843 72 M CB 2.931 35.544 32.600 0.022 0.000 1.749 72 M HN 0.448 nan 8.290 nan 0.000 0.464 73 I N 2.752 123.360 120.570 0.063 0.000 2.590 73 I HA 0.363 4.533 4.170 -0.000 0.000 0.283 73 I C -1.836 174.412 176.117 0.219 0.000 1.154 73 I CA -0.414 60.938 61.300 0.086 0.000 1.067 73 I CB 1.489 39.492 38.000 0.005 0.000 1.243 73 I HN 0.816 nan 8.210 nan 0.000 0.451 74 N N 8.389 127.215 118.700 0.209 0.000 2.422 74 N HA 0.580 5.320 4.740 -0.000 0.000 0.266 74 N C -1.091 174.629 175.510 0.350 0.000 1.007 74 N CA -0.081 53.089 53.050 0.201 0.000 0.941 74 N CB 1.299 40.002 38.487 0.360 0.000 1.115 74 N HN 0.440 nan 8.380 nan 0.000 0.492 75 F N 0.044 120.140 119.950 0.244 0.000 2.643 75 F HA 0.850 5.377 4.527 -0.000 0.000 0.314 75 F C -0.979 175.183 175.800 0.604 0.000 1.096 75 F CA -1.572 56.592 58.000 0.273 0.000 0.953 75 F CB 1.191 40.268 39.000 0.128 0.000 1.345 75 F HN 0.325 nan 8.300 nan 0.000 0.468 76 F N -0.618 119.639 119.950 0.512 0.000 2.741 76 F HA 0.507 5.034 4.527 -0.000 0.000 0.313 76 F C -1.632 174.515 175.800 0.579 0.000 1.153 76 F CA -1.168 57.115 58.000 0.471 0.000 0.931 76 F CB 1.380 40.481 39.000 0.167 0.000 1.335 76 F HN 0.777 nan 8.300 nan 0.000 0.460 77 N N 0.563 119.672 118.700 0.681 0.000 2.508 77 N HA 0.498 5.238 4.740 -0.000 0.000 0.285 77 N C -1.625 174.187 175.510 0.503 0.000 1.144 77 N CA -0.067 53.280 53.050 0.495 0.000 0.978 77 N CB 1.212 40.002 38.487 0.504 0.000 1.180 77 N HN 1.022 nan 8.380 nan 0.000 0.484 78 H N -0.246 118.980 119.070 0.260 0.000 3.094 78 H HA 0.293 4.849 4.556 -0.000 0.000 0.335 78 H C -0.753 174.674 175.328 0.165 0.000 1.254 78 H CA -0.807 55.377 56.048 0.226 0.000 1.240 78 H CB 0.361 30.282 29.762 0.265 0.000 1.936 78 H HN 0.336 nan 8.280 nan 0.000 0.536 79 M N 1.675 121.437 119.600 0.270 0.000 2.167 79 M HA 0.381 4.861 4.480 -0.000 0.000 0.300 79 M C -0.397 175.999 176.300 0.159 0.000 1.171 79 M CA 0.620 56.020 55.300 0.167 0.000 1.171 79 M CB 0.688 33.378 32.600 0.149 0.000 1.396 79 M HN 0.854 nan 8.290 nan 0.000 0.466 80 T N -1.646 112.967 114.554 0.099 0.000 2.923 80 T HA 0.332 4.682 4.350 -0.000 0.000 0.311 80 T C 0.480 175.246 174.700 0.111 0.000 1.183 80 T CA -0.818 61.337 62.100 0.091 0.000 1.020 80 T CB 1.614 70.519 68.868 0.061 0.000 1.165 80 T HN 0.778 nan 8.240 nan 0.000 0.482 81 T N -2.707 111.960 114.554 0.189 0.000 3.081 81 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 81 T C 0.563 175.405 174.700 0.236 0.000 1.100 81 T CA -0.047 62.162 62.100 0.181 0.000 1.038 81 T CB -0.199 68.792 68.868 0.205 0.000 0.962 81 T HN 0.618 nan 8.240 nan 0.000 0.516 82 W N 1.794 123.049 121.300 -0.075 0.000 3.278 82 W HA 0.554 5.214 4.660 -0.000 0.000 0.308 82 W C 0.132 176.596 176.519 -0.091 0.000 1.253 82 W CA -0.861 56.437 57.345 -0.078 0.000 1.759 82 W CB 0.056 29.484 29.460 -0.054 0.000 1.093 82 W HN 0.227 nan 8.180 nan 0.000 0.648 83 D N -2.749 117.700 120.400 0.082 0.000 2.663 83 D HA 0.105 4.745 4.640 -0.000 0.000 0.233 83 D C 0.143 176.417 176.300 -0.043 0.000 1.240 83 D CA -0.820 53.193 54.000 0.022 0.000 0.774 83 D CB 0.419 41.288 40.800 0.116 0.000 1.443 83 D HN -0.245 nan 8.370 nan 0.000 0.441 84 F N 0.860 120.845 119.950 0.058 0.000 2.186 84 F HA 0.101 4.628 4.527 -0.000 0.000 0.299 84 F C 1.504 177.334 175.800 0.051 0.000 1.090 84 F CA 0.689 58.718 58.000 0.049 0.000 1.307 84 F CB 0.024 39.046 39.000 0.036 0.000 1.019 84 F HN -0.070 nan 8.300 nan 0.000 0.489 85 K N 0.861 121.399 120.400 0.231 0.000 2.202 85 K HA 0.088 4.408 4.320 -0.000 0.000 0.264 85 K C -0.623 176.035 176.600 0.097 0.000 1.010 85 K CA -0.544 55.830 56.287 0.144 0.000 0.940 85 K CB 0.411 32.981 32.500 0.116 0.000 0.983 85 K HN -0.147 nan 8.250 nan 0.000 0.475 86 D N 1.823 122.273 120.400 0.083 0.000 2.253 86 D HA 0.191 4.831 4.640 -0.000 0.000 0.249 86 D C -0.220 176.079 176.300 -0.001 0.000 1.049 86 D CA -0.295 53.733 54.000 0.046 0.000 0.929 86 D CB 1.145 42.000 40.800 0.092 0.000 1.176 86 D HN 0.240 nan 8.370 nan 0.000 0.437 87 K N 0.603 120.924 120.400 -0.131 0.000 2.106 87 K HA 0.623 4.943 4.320 -0.000 0.000 0.246 87 K C -0.130 176.418 176.600 -0.087 0.000 0.987 87 K CA -0.763 55.455 56.287 -0.114 0.000 0.904 87 K CB 1.594 34.004 32.500 -0.151 0.000 1.071 87 K HN 0.286 nan 8.250 nan 0.000 0.453 88 I N 1.578 122.179 120.570 0.051 0.000 2.474 88 I HA 0.217 4.387 4.170 -0.000 0.000 0.294 88 I C -1.317 174.821 176.117 0.034 0.000 1.005 88 I CA -1.017 60.344 61.300 0.103 0.000 1.113 88 I CB 1.307 39.390 38.000 0.138 0.000 1.289 88 I HN 0.551 nan 8.210 nan 0.000 0.436 89 Y N 7.249 127.372 120.300 -0.294 0.000 2.326 89 Y HA 0.511 5.061 4.550 -0.000 0.000 0.331 89 Y C -0.547 175.189 175.900 -0.274 0.000 0.962 89 Y CA -1.046 56.703 58.100 -0.584 0.000 1.167 89 Y CB 1.090 39.067 38.460 -0.804 0.000 1.148 89 Y HN 0.375 nan 8.280 nan 0.000 0.463 90 I N 6.815 127.075 120.570 -0.516 0.000 2.389 90 I HA 0.014 4.184 4.170 -0.000 0.000 0.295 90 I C 1.135 176.817 176.117 -0.726 0.000 1.117 90 I CA 0.143 61.229 61.300 -0.356 0.000 1.317 90 I CB 0.286 38.139 38.000 -0.245 0.000 1.431 90 I HN 0.700 nan 8.210 nan 0.000 0.521 91 N N 4.752 123.161 118.700 -0.485 0.000 2.300 91 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 91 N C -0.154 175.375 175.510 0.032 0.000 1.016 91 N CA 1.059 53.942 53.050 -0.279 0.000 0.876 91 N CB 0.445 39.090 38.487 0.264 0.000 0.979 91 N HN 0.532 nan 8.380 nan 0.000 0.432 92 D N 0.313 120.752 120.400 0.065 0.000 2.964 92 D HA 0.194 4.834 4.640 -0.000 0.000 0.234 92 D C -1.196 175.101 176.300 -0.005 0.000 1.223 92 D CA -0.394 53.632 54.000 0.044 0.000 0.889 92 D CB 2.428 43.160 40.800 -0.112 0.000 1.609 92 D HN -0.067 nan 8.370 nan 0.000 0.523 93 L N 3.145 124.414 121.223 0.077 0.000 2.439 93 L HA 0.541 4.881 4.340 -0.000 0.000 0.270 93 L C -2.218 174.774 176.870 0.204 0.000 0.972 93 L CA -0.554 54.323 54.840 0.062 0.000 0.836 93 L CB 1.848 43.908 42.059 0.003 0.000 1.255 93 L HN 0.583 nan 8.230 nan 0.000 0.404 94 Y N 3.957 124.227 120.300 -0.049 0.000 2.442 94 Y HA 0.583 5.133 4.550 -0.000 0.000 0.330 94 Y C -1.547 174.305 175.900 -0.080 0.000 1.100 94 Y CA -0.568 57.515 58.100 -0.028 0.000 1.034 94 Y CB 1.879 40.378 38.460 0.065 0.000 1.285 94 Y HN 0.297 nan 8.280 nan 0.000 0.440 95 V N 4.539 123.959 119.914 -0.824 0.000 2.815 95 V HA 0.271 4.391 4.120 -0.000 0.000 0.314 95 V C -0.403 175.206 176.094 -0.808 0.000 1.064 95 V CA -1.108 60.835 62.300 -0.594 0.000 0.952 95 V CB 1.873 33.467 31.823 -0.381 0.000 1.020 95 V HN 0.778 nan 8.190 nan 0.000 0.439 96 D N 1.955 122.131 120.400 -0.373 0.000 2.487 96 D HA -0.033 4.607 4.640 -0.000 0.000 0.243 96 D C 1.028 177.194 176.300 -0.224 0.000 1.154 96 D CA 0.510 54.385 54.000 -0.208 0.000 0.876 96 D CB 1.161 41.914 40.800 -0.079 0.000 1.161 96 D HN 0.795 nan 8.370 nan 0.000 0.478 97 E N 3.277 123.391 120.200 -0.144 0.000 2.051 97 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 97 E C 1.180 177.737 176.600 -0.070 0.000 0.991 97 E CA 0.982 57.320 56.400 -0.105 0.000 0.799 97 E CB 0.105 29.798 29.700 -0.010 0.000 0.748 97 E HN 0.551 nan 8.360 nan 0.000 0.449 98 N N -0.330 118.346 118.700 -0.039 0.000 2.348 98 N HA -0.112 4.628 4.740 -0.000 0.000 0.185 98 N C 0.337 175.820 175.510 -0.044 0.000 1.019 98 N CA 0.583 53.616 53.050 -0.029 0.000 0.880 98 N CB 0.057 38.537 38.487 -0.011 0.000 0.965 98 N HN -0.138 nan 8.380 nan 0.000 0.437 99 S N 0.011 115.670 115.700 -0.068 0.000 2.216 99 S HA 0.393 4.863 4.470 -0.000 0.000 0.156 99 S C -0.881 173.654 174.600 -0.108 0.000 1.665 99 S CA -0.728 57.427 58.200 -0.074 0.000 1.262 99 S CB 0.208 63.371 63.200 -0.061 0.000 1.207 99 S HN 0.133 nan 8.310 nan 0.000 0.427 100 R N 1.361 121.795 120.500 -0.109 0.000 2.856 100 R HA 0.733 5.073 4.340 -0.000 0.000 0.258 100 R C -0.368 175.872 176.300 -0.100 0.000 1.066 100 R CA -0.381 55.639 56.100 -0.133 0.000 1.045 100 R CB 0.858 31.071 30.300 -0.145 0.000 1.178 100 R HN 0.323 nan 8.270 nan 0.000 0.499 101 V N 2.282 122.134 119.914 -0.103 0.000 6.104 101 V HA -0.278 3.842 4.120 -0.000 0.000 0.260 101 V C 0.390 176.443 176.094 -0.068 0.000 0.610 101 V CA 1.764 64.017 62.300 -0.079 0.000 0.645 101 V CB -1.378 30.407 31.823 -0.063 0.000 0.494 101 V HN 0.947 nan 8.190 nan 0.000 0.545 102 K N 0.365 120.721 120.400 -0.074 0.000 2.924 102 K HA 0.495 4.815 4.320 -0.000 0.000 0.232 102 K C 1.377 177.939 176.600 -0.063 0.000 1.932 102 K CA 0.667 56.915 56.287 -0.064 0.000 1.209 102 K CB 1.275 33.735 32.500 -0.067 0.000 2.242 102 K HN 0.701 nan 8.250 nan 0.000 0.463 103 G N 0.354 109.109 108.800 -0.076 0.000 4.320 103 G HA2 0.226 4.186 3.960 -0.000 0.000 0.150 103 G HA3 0.226 4.186 3.960 -0.000 0.000 0.150 103 G C -0.452 174.393 174.900 -0.091 0.000 0.889 103 G CA 0.260 45.316 45.100 -0.073 0.000 0.877 103 G HN 0.467 nan 8.290 nan 0.000 0.425 104 A N 0.292 123.050 122.820 -0.103 0.000 2.498 104 A HA 0.582 4.902 4.320 -0.000 0.000 0.239 104 A C 1.604 179.106 177.584 -0.137 0.000 1.068 104 A CA 1.519 53.484 52.037 -0.121 0.000 0.766 104 A CB -0.007 18.918 19.000 -0.124 0.000 1.003 104 A HN 2.096 nan 8.150 nan 0.000 0.497 105 G N 1.633 110.343 108.800 -0.149 0.000 3.047 105 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.203 105 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.203 105 G C 1.491 176.289 174.900 -0.170 0.000 1.444 105 G CA 0.715 45.719 45.100 -0.159 0.000 1.020 105 G HN 1.787 nan 8.290 nan 0.000 0.563 106 G N 0.613 109.333 108.800 -0.134 0.000 2.408 106 G HA2 0.032 3.992 3.960 -0.000 0.000 0.217 106 G HA3 0.032 3.992 3.960 -0.000 0.000 0.217 106 G C 1.579 176.395 174.900 -0.140 0.000 1.150 106 G CA 1.733 46.761 45.100 -0.120 0.000 0.776 106 G HN 0.592 nan 8.290 nan 0.000 0.542 107 K N -0.695 119.629 120.400 -0.127 0.000 2.243 107 K HA 0.177 4.497 4.320 -0.000 0.000 0.201 107 K C 2.235 178.750 176.600 -0.142 0.000 1.051 107 K CA -0.015 56.203 56.287 -0.115 0.000 0.970 107 K CB -0.079 32.364 32.500 -0.094 0.000 0.755 107 K HN 0.130 nan 8.250 nan 0.000 0.465 108 L N 1.487 122.602 121.223 -0.180 0.000 2.027 108 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 108 L C 2.023 178.735 176.870 -0.263 0.000 1.074 108 L CA 1.498 56.215 54.840 -0.207 0.000 0.745 108 L CB -0.350 41.590 42.059 -0.198 0.000 0.898 108 L HN 0.111 nan 8.230 nan 0.000 0.433 109 I N -1.228 119.120 120.570 -0.371 0.000 2.226 109 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 109 I C 2.498 178.182 176.117 -0.721 0.000 1.100 109 I CA 1.001 61.930 61.300 -0.618 0.000 1.374 109 I CB -0.170 37.402 38.000 -0.714 0.000 1.057 109 I HN 0.345 nan 8.210 nan 0.000 0.413 110 Q N 1.000 120.523 119.800 -0.462 0.000 2.096 110 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 110 Q C 2.052 177.929 176.000 -0.204 0.000 0.982 110 Q CA 1.977 57.599 55.803 -0.302 0.000 0.850 110 Q CB -0.624 28.039 28.738 -0.124 0.000 0.901 110 Q HN 0.490 nan 8.270 nan 0.000 0.422 111 F N -0.395 119.354 119.950 -0.335 0.000 2.091 111 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 111 F C 1.783 177.336 175.800 -0.413 0.000 1.103 111 F CA 1.795 59.593 58.000 -0.336 0.000 1.228 111 F CB -0.474 38.307 39.000 -0.364 0.000 0.984 111 F HN -0.002 nan 8.300 nan 0.000 0.477 112 V N -0.354 119.262 119.914 -0.497 0.000 2.332 112 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 112 V C 2.253 178.111 176.094 -0.394 0.000 1.055 112 V CA 1.923 63.775 62.300 -0.746 0.000 1.038 112 V CB -1.215 30.116 31.823 -0.821 0.000 0.651 112 V HN 0.357 nan 8.190 nan 0.000 0.450 113 Y N 0.941 121.041 120.300 -0.333 0.000 2.128 113 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 113 Y C 2.608 178.366 175.900 -0.238 0.000 1.154 113 Y CA 1.176 59.147 58.100 -0.215 0.000 1.149 113 Y CB -1.094 37.292 38.460 -0.123 0.000 0.976 113 Y HN 0.345 nan 8.280 nan 0.000 0.505 114 D N -0.214 120.122 120.400 -0.108 0.000 2.144 114 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 114 D C 2.010 178.148 176.300 -0.271 0.000 0.984 114 D CA 1.124 55.016 54.000 -0.179 0.000 0.834 114 D CB -0.056 40.625 40.800 -0.198 0.000 0.955 114 D HN 0.347 nan 8.370 nan 0.000 0.465 115 E N 0.435 120.358 120.200 -0.462 0.000 2.158 115 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 115 E C 2.036 178.459 176.600 -0.295 0.000 0.982 115 E CA 0.456 56.591 56.400 -0.441 0.000 0.823 115 E CB -0.092 29.197 29.700 -0.686 0.000 0.766 115 E HN 0.190 nan 8.360 nan 0.000 0.468 116 A N 1.624 124.284 122.820 -0.267 0.000 1.898 116 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 116 A C 1.776 179.298 177.584 -0.102 0.000 1.181 116 A CA 1.515 53.453 52.037 -0.164 0.000 0.620 116 A CB -0.285 18.651 19.000 -0.106 0.000 0.819 116 A HN 0.043 nan 8.150 nan 0.000 0.442 117 D N 0.069 120.410 120.400 -0.099 0.000 2.149 117 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 117 D C 1.875 178.140 176.300 -0.058 0.000 0.990 117 D CA 1.386 55.345 54.000 -0.069 0.000 0.839 117 D CB -0.234 40.527 40.800 -0.065 0.000 0.948 117 D HN 0.519 nan 8.370 nan 0.000 0.460 118 K N 0.097 120.452 120.400 -0.075 0.000 2.148 118 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 118 K C 2.087 178.667 176.600 -0.034 0.000 1.050 118 K CA 0.409 56.664 56.287 -0.052 0.000 0.942 118 K CB -0.001 32.462 32.500 -0.060 0.000 0.724 118 K HN 0.148 nan 8.250 nan 0.000 0.446 119 L N 0.122 121.317 121.223 -0.047 0.000 2.552 119 L HA 0.022 4.362 4.340 -0.000 0.000 0.227 119 L C 1.074 177.952 176.870 0.014 0.000 1.146 119 L CA 0.473 55.307 54.840 -0.010 0.000 0.858 119 L CB -0.370 41.672 42.059 -0.028 0.000 0.969 119 L HN 0.472 nan 8.230 nan 0.000 0.451 120 G N 0.685 109.484 108.800 -0.001 0.000 2.160 120 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.251 120 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.251 120 G C 0.467 175.383 174.900 0.026 0.000 1.008 120 G CA 0.565 45.672 45.100 0.012 0.000 0.724 120 G HN 0.416 nan 8.290 nan 0.000 0.514 121 T N -2.404 112.161 114.554 0.019 0.000 3.585 121 T HA 0.622 4.972 4.350 -0.000 0.000 0.252 121 T C -1.049 173.657 174.700 0.010 0.000 1.382 121 T CA -0.510 61.609 62.100 0.032 0.000 1.584 121 T CB 2.035 70.941 68.868 0.063 0.000 0.892 121 T HN 0.121 nan 8.240 nan 0.000 0.671 122 P HA 0.039 nan 4.420 nan 0.000 0.230 122 P C 0.604 177.888 177.300 -0.027 0.000 1.158 122 P CA 0.180 63.260 63.100 -0.035 0.000 0.769 122 P CB 0.186 31.856 31.700 -0.049 0.000 0.807 123 S N 0.596 116.303 115.700 0.011 0.000 3.065 123 S HA 0.231 4.701 4.470 -0.000 0.000 0.311 123 S C 0.105 174.772 174.600 0.112 0.000 1.204 123 S CA -0.407 57.814 58.200 0.035 0.000 1.040 123 S CB -0.940 62.277 63.200 0.028 0.000 1.436 123 S HN -0.179 nan 8.310 nan 0.000 0.532 124 V N 6.441 126.438 119.914 0.139 0.000 2.612 124 V HA 0.684 4.804 4.120 -0.000 0.000 0.301 124 V C -0.401 175.930 176.094 0.395 0.000 1.046 124 V CA -0.637 61.823 62.300 0.267 0.000 0.946 124 V CB 1.126 33.155 31.823 0.343 0.000 1.003 124 V HN 0.781 nan 8.190 nan 0.000 0.459 125 Y N 1.972 122.435 120.300 0.272 0.000 2.677 125 Y HA 0.794 5.344 4.550 -0.000 0.000 0.334 125 Y C -1.316 174.863 175.900 0.464 0.000 1.196 125 Y CA -1.697 56.511 58.100 0.180 0.000 1.059 125 Y CB 0.981 39.419 38.460 -0.035 0.000 1.315 125 Y HN 0.737 nan 8.280 nan 0.000 0.455 126 W N -0.081 121.284 121.300 0.109 0.000 2.962 126 W HA 0.837 5.497 4.660 -0.000 0.000 0.405 126 W C -2.173 174.447 176.519 0.169 0.000 1.121 126 W CA -1.354 56.013 57.345 0.036 0.000 1.164 126 W CB 0.778 30.097 29.460 -0.235 0.000 1.489 126 W HN 0.805 nan 8.180 nan 0.000 0.599 127 C N 0.678 120.213 119.300 0.391 0.000 3.154 127 C HA 0.930 5.390 4.460 -0.000 0.000 0.312 127 C C -0.383 174.824 174.990 0.362 0.000 1.349 127 C CA -0.190 58.990 59.018 0.269 0.000 1.518 127 C CB 1.909 29.824 27.740 0.291 0.000 1.934 127 C HN 0.764 nan 8.230 nan 0.000 0.462 128 T N 0.029 114.773 114.554 0.316 0.000 2.775 128 T HA 0.295 4.645 4.350 -0.000 0.000 0.320 128 T C -2.118 172.749 174.700 0.278 0.000 1.597 128 T CA -0.426 61.922 62.100 0.412 0.000 1.022 128 T CB 1.161 70.382 68.868 0.588 0.000 1.485 128 T HN 0.725 nan 8.240 nan 0.000 0.494 129 D N 2.336 122.900 120.400 0.273 0.000 2.382 129 D HA 0.147 4.787 4.640 -0.000 0.000 0.245 129 D C 1.311 177.655 176.300 0.073 0.000 1.120 129 D CA 0.052 54.142 54.000 0.150 0.000 0.890 129 D CB 1.261 42.127 40.800 0.111 0.000 1.201 129 D HN 0.638 nan 8.370 nan 0.000 0.433 130 E N 0.646 120.865 120.200 0.032 0.000 2.114 130 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 130 E C 1.381 177.906 176.600 -0.126 0.000 1.008 130 E CA 1.334 57.728 56.400 -0.010 0.000 0.810 130 E CB -0.051 29.652 29.700 0.004 0.000 0.739 130 E HN 0.392 nan 8.360 nan 0.000 0.456 131 S N 0.616 116.241 115.700 -0.125 0.000 2.763 131 S HA 0.046 4.516 4.470 -0.000 0.000 0.237 131 S C 0.563 174.978 174.600 -0.308 0.000 0.966 131 S CA -0.313 57.742 58.200 -0.240 0.000 1.017 131 S CB -0.030 63.154 63.200 -0.027 0.000 0.780 131 S HN 0.032 nan 8.310 nan 0.000 0.476 132 N N 1.438 119.984 118.700 -0.258 0.000 3.301 132 N HA 0.205 4.945 4.740 -0.000 0.000 0.289 132 N C 0.161 175.586 175.510 -0.142 0.000 1.343 132 N CA -0.096 52.898 53.050 -0.094 0.000 1.136 132 N CB -0.052 38.484 38.487 0.083 0.000 1.402 132 N HN 0.489 nan 8.380 nan 0.000 0.516 133 H N 0.006 119.102 119.070 0.044 0.000 2.387 133 H HA -0.065 4.490 4.556 -0.000 0.000 0.299 133 H C 2.078 177.393 175.328 -0.021 0.000 1.099 133 H CA 1.508 57.569 56.048 0.021 0.000 1.315 133 H CB 0.382 30.156 29.762 0.020 0.000 1.380 133 H HN 0.298 nan 8.280 nan 0.000 0.513 134 R N 0.705 121.244 120.500 0.065 0.000 2.080 134 R HA -0.163 4.176 4.340 -0.000 0.000 0.236 134 R C 2.314 178.535 176.300 -0.132 0.000 1.137 134 R CA 1.455 57.544 56.100 -0.019 0.000 0.943 134 R CB -0.335 29.953 30.300 -0.019 0.000 0.846 134 R HN 0.401 nan 8.270 nan 0.000 0.431 135 A N 0.350 123.041 122.820 -0.215 0.000 2.014 135 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 135 A C 1.889 178.984 177.584 -0.817 0.000 1.163 135 A CA 0.906 52.608 52.037 -0.560 0.000 0.652 135 A CB -0.175 18.496 19.000 -0.548 0.000 0.808 135 A HN 0.471 nan 8.150 nan 0.000 0.449 136 Q N -0.601 119.011 119.800 -0.314 0.000 2.378 136 Q HA 0.076 4.416 4.340 -0.000 0.000 0.205 136 Q C 1.643 177.658 176.000 0.025 0.000 0.954 136 Q CA 0.504 56.286 55.803 -0.035 0.000 0.901 136 Q CB -0.189 28.616 28.738 0.111 0.000 0.981 136 Q HN 0.664 nan 8.270 nan 0.000 0.483 137 L N -0.061 121.143 121.223 -0.031 0.000 2.141 137 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 137 L C 2.101 178.978 176.870 0.012 0.000 1.094 137 L CA 0.649 55.495 54.840 0.010 0.000 0.763 137 L CB -0.214 41.839 42.059 -0.010 0.000 0.908 137 L HN 0.260 nan 8.230 nan 0.000 0.437 138 L N -1.670 119.519 121.223 -0.056 0.000 2.130 138 L HA -0.085 4.255 4.340 -0.000 0.000 0.200 138 L C 2.395 179.378 176.870 0.188 0.000 1.075 138 L CA 1.371 56.210 54.840 -0.002 0.000 0.768 138 L CB -0.738 41.256 42.059 -0.108 0.000 0.933 138 L HN 0.105 nan 8.230 nan 0.000 0.451 139 Y N -0.823 119.587 120.300 0.184 0.000 2.139 139 Y HA -0.325 4.225 4.550 -0.000 0.000 0.282 139 Y C 2.541 178.640 175.900 0.332 0.000 1.179 139 Y CA 1.015 59.345 58.100 0.383 0.000 1.161 139 Y CB -0.536 38.234 38.460 0.516 0.000 0.970 139 Y HN 0.093 nan 8.280 nan 0.000 0.511 140 V N 0.355 120.494 119.914 0.375 0.000 2.490 140 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 140 V C 1.929 178.161 176.094 0.231 0.000 1.061 140 V CA 1.903 64.360 62.300 0.262 0.000 1.064 140 V CB -0.440 31.495 31.823 0.187 0.000 0.670 140 V HN 0.430 nan 8.190 nan 0.000 0.461 141 K N 0.155 120.680 120.400 0.209 0.000 2.103 141 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 141 K C 1.863 178.589 176.600 0.210 0.000 1.052 141 K CA 1.608 57.997 56.287 0.170 0.000 0.945 141 K CB -0.182 32.390 32.500 0.121 0.000 0.722 141 K HN 0.575 nan 8.250 nan 0.000 0.443 142 V N -3.077 117.008 119.914 0.285 0.000 3.471 142 V HA 0.286 4.406 4.120 -0.000 0.000 0.258 142 V C 0.849 177.239 176.094 0.492 0.000 1.192 142 V CA 0.419 62.936 62.300 0.362 0.000 1.116 142 V CB 0.257 32.259 31.823 0.297 0.000 0.792 142 V HN 0.205 nan 8.190 nan 0.000 0.459 143 G N -0.136 108.944 108.800 0.467 0.000 3.058 143 G HA2 0.677 4.637 3.960 -0.000 0.000 0.282 143 G HA3 0.677 4.637 3.960 -0.000 0.000 0.282 143 G C -1.615 173.428 174.900 0.237 0.000 1.248 143 G CA -0.347 44.948 45.100 0.325 0.000 0.822 143 G HN 0.688 nan 8.290 nan 0.000 0.579 144 Y N -1.056 119.246 120.300 0.002 0.000 2.519 144 Y HA 0.702 5.252 4.550 -0.000 0.000 0.336 144 Y C -0.482 175.376 175.900 -0.070 0.000 1.089 144 Y CA -1.584 56.515 58.100 -0.001 0.000 1.025 144 Y CB 1.020 39.481 38.460 0.002 0.000 1.318 144 Y HN 0.431 nan 8.280 nan 0.000 0.452 145 K N 2.796 123.234 120.400 0.062 0.000 2.436 145 K HA 0.489 4.809 4.320 -0.000 0.000 0.282 145 K C -0.057 176.561 176.600 0.030 0.000 1.044 145 K CA 0.341 56.615 56.287 -0.021 0.000 1.028 145 K CB 0.591 33.127 32.500 0.059 0.000 0.919 145 K HN 0.800 nan 8.250 nan 0.000 0.474 146 A N 4.851 127.591 122.820 -0.134 0.000 2.354 146 A HA 0.235 4.555 4.320 -0.000 0.000 0.269 146 A C -1.465 176.119 177.584 0.000 0.000 1.109 146 A CA -1.248 50.762 52.037 -0.045 0.000 0.800 146 A CB 0.034 18.926 19.000 -0.179 0.000 1.045 146 A HN 0.621 nan 8.150 nan 0.000 0.489 147 P HA 0.095 nan 4.420 nan 0.000 0.258 147 P C -0.398 176.910 177.300 0.013 0.000 1.559 147 P CA 0.177 63.296 63.100 0.032 0.000 0.855 147 P CB 0.008 31.736 31.700 0.046 0.000 1.594 148 K N 0.671 121.061 120.400 -0.016 0.000 2.087 148 K HA 0.484 4.804 4.320 -0.000 0.000 0.255 148 K C 0.349 176.944 176.600 -0.008 0.000 0.988 148 K CA -0.853 55.422 56.287 -0.020 0.000 0.915 148 K CB 1.422 33.881 32.500 -0.068 0.000 1.043 148 K HN 0.133 nan 8.250 nan 0.000 0.457 149 I N 3.031 123.611 120.570 0.017 0.000 2.439 149 I HA 0.198 4.368 4.170 -0.000 0.000 0.283 149 I C -0.601 175.511 176.117 -0.009 0.000 1.023 149 I CA -0.804 60.492 61.300 -0.007 0.000 1.100 149 I CB 1.233 39.260 38.000 0.044 0.000 1.238 149 I HN 0.223 nan 8.210 nan 0.000 0.445 150 L N 6.951 128.125 121.223 -0.082 0.000 2.331 150 L HA 0.313 4.653 4.340 -0.000 0.000 0.278 150 L C -0.852 175.910 176.870 -0.181 0.000 1.106 150 L CA -0.031 54.776 54.840 -0.054 0.000 0.824 150 L CB 0.333 42.373 42.059 -0.031 0.000 1.142 150 L HN 0.384 nan 8.230 nan 0.000 0.443 151 Y N 2.569 122.873 120.300 0.008 0.000 2.487 151 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 151 Y C -0.080 175.834 175.900 0.024 0.000 1.076 151 Y CA -0.697 57.413 58.100 0.017 0.000 1.115 151 Y CB 1.858 40.327 38.460 0.014 0.000 1.235 151 Y HN 0.426 nan 8.280 nan 0.000 0.468 152 K N 1.449 121.954 120.400 0.174 0.000 2.477 152 K HA 0.419 4.739 4.320 -0.000 0.000 0.255 152 K C -0.994 175.695 176.600 0.148 0.000 0.952 152 K CA -1.301 55.065 56.287 0.132 0.000 0.826 152 K CB 2.609 35.168 32.500 0.098 0.000 1.331 152 K HN 0.567 nan 8.250 nan 0.000 0.437 153 R N 1.788 122.374 120.500 0.144 0.000 2.583 153 R HA -0.112 4.228 4.340 -0.000 0.000 0.274 153 R C 0.962 177.368 176.300 0.177 0.000 0.998 153 R CA 0.388 56.585 56.100 0.161 0.000 1.081 153 R CB 0.430 30.839 30.300 0.182 0.000 0.940 153 R HN 0.536 nan 8.270 nan 0.000 0.413 154 K N 3.614 124.097 120.400 0.139 0.000 2.049 154 K HA -0.200 4.120 4.320 -0.000 0.000 0.219 154 K C 1.719 178.355 176.600 0.060 0.000 1.056 154 K CA 2.496 58.841 56.287 0.096 0.000 0.946 154 K CB -0.735 31.809 32.500 0.074 0.000 0.723 154 K HN 0.840 nan 8.250 nan 0.000 0.453 155 G N -1.582 107.253 108.800 0.057 0.000 2.394 155 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.214 155 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.214 155 G C 0.253 174.965 174.900 -0.313 0.000 1.176 155 G CA 0.848 45.845 45.100 -0.172 0.000 0.786 155 G HN 0.241 nan 8.290 nan 0.000 0.533 156 Y N 0.000 120.320 120.300 0.033 0.000 2.660 156 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 156 Y CA 0.000 58.122 58.100 0.036 0.000 1.940 156 Y CB 0.000 38.482 38.460 0.036 0.000 1.050 156 Y HN 0.000 nan 8.280 nan 0.000 0.758