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 1jqy_1_Z DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 P HA 0.091 nan 4.420 nan 0.000 0.264 2 P C 0.137 177.445 177.300 0.015 0.000 1.179 2 P CA 0.307 63.419 63.100 0.021 0.000 0.763 2 P CB 0.479 32.199 31.700 0.033 0.000 0.806 3 Q N -0.320 119.485 119.800 0.008 0.000 2.217 3 Q HA 0.136 4.475 4.340 -0.000 0.000 0.217 3 Q C 0.491 176.490 176.000 -0.000 0.000 0.844 3 Q CA 0.129 55.935 55.803 0.004 0.000 0.957 3 Q CB 0.669 29.408 28.738 0.002 0.000 1.127 3 Q HN 0.715 nan 8.270 nan 0.000 0.503 4 T N -3.353 111.200 114.554 -0.001 0.000 2.900 4 T HA 0.375 4.724 4.350 -0.000 0.000 0.303 4 T C 0.536 175.229 174.700 -0.012 0.000 1.142 4 T CA -0.812 61.283 62.100 -0.009 0.000 1.007 4 T CB 1.538 70.398 68.868 -0.012 0.000 1.156 4 T HN 0.081 nan 8.240 nan 0.000 0.490 5 I N 1.375 121.931 120.570 -0.024 0.000 2.226 5 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 5 I C 2.215 178.308 176.117 -0.040 0.000 1.100 5 I CA 1.896 63.172 61.300 -0.040 0.000 1.374 5 I CB -0.224 37.743 38.000 -0.055 0.000 1.057 5 I HN 0.898 nan 8.210 nan 0.000 0.413 6 T N 1.167 115.700 114.554 -0.035 0.000 2.652 6 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 6 T C 1.579 176.271 174.700 -0.013 0.000 1.039 6 T CA 1.805 63.886 62.100 -0.032 0.000 1.153 6 T CB -0.409 68.440 68.868 -0.032 0.000 0.863 6 T HN 0.520 nan 8.240 nan 0.000 0.428 7 E N 1.397 121.595 120.200 -0.003 0.000 2.026 7 E HA -0.197 4.153 4.350 -0.000 0.000 0.206 7 E C 2.304 178.925 176.600 0.035 0.000 1.028 7 E CA 1.254 57.661 56.400 0.011 0.000 0.845 7 E CB -0.773 28.933 29.700 0.011 0.000 0.772 7 E HN 0.341 nan 8.360 nan 0.000 0.462 8 L N 1.075 122.322 121.223 0.040 0.000 1.997 8 L HA -0.258 4.082 4.340 -0.000 0.000 0.216 8 L C 2.813 179.756 176.870 0.121 0.000 1.074 8 L CA 1.941 56.834 54.840 0.088 0.000 0.763 8 L CB -0.399 41.689 42.059 0.048 0.000 0.890 8 L HN 0.374 nan 8.230 nan 0.000 0.434 9 c N -0.769 117.839 118.600 0.013 0.000 2.403 9 c HA -0.164 4.406 4.570 -0.000 0.000 0.279 9 c C 2.971 177.108 174.090 0.077 0.000 1.269 9 c CA 1.508 57.819 56.329 -0.030 0.000 1.774 9 c CB -0.967 41.481 42.510 -0.103 0.000 1.993 9 c HN 0.660 nan 8.230 nan 0.000 0.496 10 S N -0.007 115.737 115.700 0.073 0.000 2.522 10 S HA -0.059 4.410 4.470 -0.000 0.000 0.227 10 S C 1.450 176.099 174.600 0.080 0.000 0.986 10 S CA 0.667 58.906 58.200 0.066 0.000 0.929 10 S CB -0.311 62.905 63.200 0.027 0.000 0.769 10 S HN 0.731 nan 8.310 nan 0.000 0.529 11 E N -0.186 120.080 120.200 0.109 0.000 2.418 11 E HA -0.032 4.318 4.350 -0.000 0.000 0.197 11 E C -0.623 175.864 176.600 -0.190 0.000 1.026 11 E CA 0.569 56.935 56.400 -0.057 0.000 0.862 11 E CB 0.096 29.738 29.700 -0.097 0.000 0.799 11 E HN 0.522 nan 8.360 nan 0.000 0.518 12 Y N 0.379 120.711 120.300 0.053 0.000 2.387 12 Y HA 0.256 4.806 4.550 0.000 0.000 0.336 12 Y C 0.417 176.390 175.900 0.122 0.000 1.067 12 Y CA -1.221 56.948 58.100 0.115 0.000 1.114 12 Y CB 0.972 39.529 38.460 0.161 0.000 1.208 12 Y HN -0.196 nan 8.280 nan 0.000 0.458 13 R N 2.452 123.134 120.500 0.304 0.000 2.267 13 R HA 0.231 4.571 4.340 -0.000 0.000 0.319 13 R C -0.689 175.800 176.300 0.315 0.000 1.067 13 R CA 0.135 56.373 56.100 0.229 0.000 0.936 13 R CB -0.369 30.019 30.300 0.147 0.000 1.006 13 R HN 1.012 nan 8.270 nan 0.000 0.452 14 N N 1.376 120.221 118.700 0.241 0.000 2.861 14 N HA -0.184 4.556 4.740 -0.000 0.000 0.247 14 N C -1.039 174.646 175.510 0.292 0.000 1.117 14 N CA 1.071 54.273 53.050 0.254 0.000 0.703 14 N CB -0.917 37.721 38.487 0.251 0.000 1.052 14 N HN 0.884 nan 8.380 nan 0.000 0.555 15 T N -1.962 112.690 114.554 0.163 0.000 2.844 15 T HA 0.721 5.071 4.350 -0.000 0.000 0.274 15 T C -0.462 174.252 174.700 0.024 0.000 0.991 15 T CA -0.505 61.602 62.100 0.011 0.000 0.983 15 T CB 2.505 71.273 68.868 -0.167 0.000 1.310 15 T HN 0.338 nan 8.240 nan 0.000 0.596 16 Q N -0.299 119.489 119.800 -0.020 0.000 2.872 16 Q HA 0.314 4.654 4.340 -0.000 0.000 0.221 16 Q C -1.991 173.985 176.000 -0.039 0.000 0.998 16 Q CA -0.784 55.004 55.803 -0.024 0.000 1.078 16 Q CB 0.346 29.086 28.738 0.004 0.000 1.890 16 Q HN 0.758 nan 8.270 nan 0.000 0.512 17 I N 2.363 122.871 120.570 -0.103 0.000 2.662 17 I HA 0.309 4.478 4.170 -0.000 0.000 0.291 17 I C -0.801 175.203 176.117 -0.188 0.000 1.046 17 I CA -0.791 60.449 61.300 -0.099 0.000 1.361 17 I CB 0.634 38.573 38.000 -0.102 0.000 1.429 17 I HN 0.606 nan 8.210 nan 0.000 0.558 18 Y N 2.412 122.633 120.300 -0.130 0.000 2.447 18 Y HA 0.210 4.760 4.550 -0.000 0.000 0.325 18 Y C 0.204 176.030 175.900 -0.122 0.000 0.976 18 Y CA -0.579 57.463 58.100 -0.096 0.000 1.280 18 Y CB 1.661 40.067 38.460 -0.090 0.000 1.104 18 Y HN 0.396 nan 8.280 nan 0.000 0.486 19 T N 5.610 120.148 114.554 -0.027 0.000 2.743 19 T HA 0.131 4.481 4.350 -0.000 0.000 0.290 19 T C 1.098 175.768 174.700 -0.050 0.000 0.908 19 T CA 0.214 62.285 62.100 -0.049 0.000 1.092 19 T CB 0.179 69.013 68.868 -0.057 0.000 0.882 19 T HN 0.480 nan 8.240 nan 0.000 0.531 20 I N 2.379 122.881 120.570 -0.113 0.000 3.172 20 I HA 0.098 4.268 4.170 -0.000 0.000 0.278 20 I C 1.486 177.487 176.117 -0.193 0.000 1.174 20 I CA 0.227 61.386 61.300 -0.234 0.000 1.445 20 I CB -0.846 36.825 38.000 -0.549 0.000 1.175 20 I HN 0.730 nan 8.210 nan 0.000 0.447 21 N N 3.293 121.914 118.700 -0.132 0.000 2.724 21 N HA -0.246 4.494 4.740 -0.000 0.000 0.293 21 N C -0.667 174.802 175.510 -0.068 0.000 1.090 21 N CA 0.862 53.866 53.050 -0.077 0.000 0.793 21 N CB -0.370 38.089 38.487 -0.047 0.000 0.958 21 N HN 0.470 nan 8.380 nan 0.000 0.575 22 D N 0.009 120.372 120.400 -0.061 0.000 2.755 22 D HA 0.188 4.828 4.640 -0.000 0.000 0.277 22 D C -1.261 175.122 176.300 0.139 0.000 1.261 22 D CA -0.607 53.404 54.000 0.018 0.000 0.759 22 D CB 0.790 41.588 40.800 -0.003 0.000 1.279 22 D HN 0.347 nan 8.370 nan 0.000 0.420 23 K N 1.230 121.741 120.400 0.185 0.000 2.118 23 K HA 0.525 4.845 4.320 -0.000 0.000 0.264 23 K C 0.140 176.976 176.600 0.393 0.000 1.000 23 K CA -0.706 55.717 56.287 0.227 0.000 0.929 23 K CB 1.010 33.570 32.500 0.101 0.000 1.021 23 K HN 0.427 nan 8.250 nan 0.000 0.463 24 I N 2.806 123.576 120.570 0.333 0.000 2.683 24 I HA -0.134 4.035 4.170 -0.000 0.000 0.286 24 I C 1.319 177.537 176.117 0.168 0.000 1.175 24 I CA -0.187 61.176 61.300 0.105 0.000 1.429 24 I CB 0.446 38.531 38.000 0.142 0.000 1.371 24 I HN 0.670 nan 8.210 nan 0.000 0.569 25 L N 5.989 127.250 121.223 0.063 0.000 2.202 25 L HA 0.130 4.470 4.340 -0.000 0.000 0.205 25 L C 0.881 177.861 176.870 0.183 0.000 1.083 25 L CA 1.057 55.977 54.840 0.134 0.000 0.790 25 L CB 0.125 42.237 42.059 0.088 0.000 0.942 25 L HN 0.736 nan 8.230 nan 0.000 0.452 26 S N -1.649 114.062 115.700 0.019 0.000 2.541 26 S HA 0.449 4.919 4.470 -0.000 0.000 0.280 26 S C -1.273 173.178 174.600 -0.247 0.000 1.112 26 S CA -0.570 57.583 58.200 -0.080 0.000 0.925 26 S CB 1.206 64.350 63.200 -0.093 0.000 1.067 26 S HN 0.185 nan 8.310 nan 0.000 0.479 27 Y N 1.872 121.805 120.300 -0.612 0.000 2.331 27 Y HA 0.651 5.201 4.550 -0.000 0.000 0.334 27 Y C -0.775 174.915 175.900 -0.351 0.000 0.960 27 Y CA -0.113 57.635 58.100 -0.586 0.000 1.130 27 Y CB 1.988 39.836 38.460 -1.019 0.000 1.164 27 Y HN 0.851 nan 8.280 nan 0.000 0.458 28 T N 6.325 120.441 114.554 -0.730 0.000 2.861 28 T HA 0.358 4.708 4.350 -0.000 0.000 0.287 28 T C -1.506 172.819 174.700 -0.626 0.000 1.003 28 T CA -0.801 61.002 62.100 -0.494 0.000 0.977 28 T CB 1.541 70.242 68.868 -0.279 0.000 0.996 28 T HN 0.690 nan 8.240 nan 0.000 0.448 29 E N 1.195 121.178 120.200 -0.362 0.000 2.292 29 E HA 0.570 4.920 4.350 -0.000 0.000 0.272 29 E C -1.502 175.026 176.600 -0.120 0.000 0.881 29 E CA -0.542 55.702 56.400 -0.260 0.000 0.754 29 E CB 1.705 31.353 29.700 -0.086 0.000 1.201 29 E HN 0.511 nan 8.360 nan 0.000 0.425 30 S N 3.664 119.305 115.700 -0.098 0.000 2.532 30 S HA 0.394 4.863 4.470 -0.000 0.000 0.299 30 S C -0.011 174.567 174.600 -0.037 0.000 1.105 30 S CA -0.593 57.570 58.200 -0.061 0.000 1.018 30 S CB 0.754 63.914 63.200 -0.067 0.000 1.021 30 S HN 0.630 nan 8.310 nan 0.000 0.483 31 M N 3.489 123.075 119.600 -0.024 0.000 2.412 31 M HA 0.598 5.078 4.480 -0.000 0.000 0.315 31 M C 0.300 176.591 176.300 -0.014 0.000 1.092 31 M CA -0.564 54.727 55.300 -0.014 0.000 0.974 31 M CB 0.443 33.039 32.600 -0.007 0.000 1.437 31 M HN 0.443 nan 8.290 nan 0.000 0.524 32 A N 1.671 124.480 122.820 -0.019 0.000 2.401 32 A HA 0.649 4.969 4.320 -0.000 0.000 0.259 32 A C 0.871 178.446 177.584 -0.014 0.000 1.103 32 A CA -0.049 51.979 52.037 -0.016 0.000 0.789 32 A CB -0.178 18.811 19.000 -0.019 0.000 1.035 32 A HN 0.598 nan 8.150 nan 0.000 0.491 33 G N 1.068 109.861 108.800 -0.011 0.000 2.257 33 G HA2 0.270 4.230 3.960 -0.000 0.000 0.235 33 G HA3 0.270 4.230 3.960 -0.000 0.000 0.235 33 G C 0.667 175.562 174.900 -0.010 0.000 1.225 33 G CA 0.485 45.580 45.100 -0.009 0.000 0.878 33 G HN 0.992 nan 8.290 nan 0.000 0.505 34 K N -0.114 120.282 120.400 -0.008 0.000 3.495 34 K HA -0.191 4.129 4.320 -0.000 0.000 0.315 34 K C 0.795 177.390 176.600 -0.009 0.000 1.301 34 K CA 1.531 57.814 56.287 -0.007 0.000 0.985 34 K CB -0.501 31.996 32.500 -0.006 0.000 1.244 34 K HN 0.471 nan 8.250 nan 0.000 0.433 35 R N 1.326 121.818 120.500 -0.014 0.000 2.816 35 R HA 0.145 4.485 4.340 -0.000 0.000 0.382 35 R C -0.799 175.486 176.300 -0.025 0.000 1.140 35 R CA -0.106 55.982 56.100 -0.020 0.000 1.050 35 R CB 0.322 30.607 30.300 -0.026 0.000 1.396 35 R HN 0.212 nan 8.270 nan 0.000 0.583 36 E N 2.254 122.443 120.200 -0.019 0.000 1.865 36 E HA 0.199 4.549 4.350 -0.000 0.000 0.269 36 E C 0.535 177.120 176.600 -0.025 0.000 1.177 36 E CA 0.110 56.497 56.400 -0.021 0.000 0.932 36 E CB 0.339 30.030 29.700 -0.015 0.000 1.066 36 E HN 0.283 nan 8.360 nan 0.000 0.405 37 M N -0.902 118.673 119.600 -0.041 0.000 2.833 37 M HA 0.616 5.096 4.480 -0.000 0.000 0.270 37 M C -1.713 174.529 176.300 -0.098 0.000 1.209 37 M CA -1.071 54.199 55.300 -0.050 0.000 0.826 37 M CB 1.522 34.100 32.600 -0.037 0.000 1.657 37 M HN 0.013 nan 8.290 nan 0.000 0.492 38 V N 1.718 121.563 119.914 -0.114 0.000 2.789 38 V HA 0.697 4.817 4.120 -0.000 0.000 0.311 38 V C -1.016 174.966 176.094 -0.186 0.000 1.073 38 V CA -0.524 61.641 62.300 -0.225 0.000 0.921 38 V CB 2.323 34.039 31.823 -0.177 0.000 1.009 38 V HN 0.771 nan 8.190 nan 0.000 0.426 39 I N 5.261 125.664 120.570 -0.278 0.000 2.582 39 I HA 0.590 4.760 4.170 -0.000 0.000 0.292 39 I C -0.743 175.228 176.117 -0.242 0.000 1.066 39 I CA -0.603 60.580 61.300 -0.195 0.000 1.053 39 I CB 2.052 39.943 38.000 -0.182 0.000 1.241 39 I HN 0.595 nan 8.210 nan 0.000 0.421 40 I N 2.391 122.865 120.570 -0.161 0.000 2.509 40 I HA 0.746 4.916 4.170 -0.000 0.000 0.293 40 I C -0.098 175.847 176.117 -0.287 0.000 1.020 40 I CA -0.287 60.886 61.300 -0.212 0.000 1.088 40 I CB 2.122 40.029 38.000 -0.156 0.000 1.267 40 I HN 0.569 nan 8.210 nan 0.000 0.430 41 T N 1.489 115.839 114.554 -0.341 0.000 2.949 41 T HA 0.737 5.087 4.350 -0.000 0.000 0.287 41 T C -0.697 173.689 174.700 -0.524 0.000 1.034 41 T CA -0.496 61.407 62.100 -0.330 0.000 1.018 41 T CB 1.593 70.356 68.868 -0.176 0.000 1.135 41 T HN 0.456 nan 8.240 nan 0.000 0.532 42 F N -0.369 119.589 119.950 0.013 0.000 2.598 42 F HA 0.608 5.135 4.527 -0.000 0.000 0.327 42 F C 1.557 177.373 175.800 0.027 0.000 1.057 42 F CA -1.452 56.579 58.000 0.051 0.000 0.957 42 F CB 2.056 41.106 39.000 0.083 0.000 1.278 42 F HN 0.603 nan 8.300 nan 0.000 0.484 43 K N 0.149 120.705 120.400 0.260 0.000 2.209 43 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 43 K C 1.467 178.136 176.600 0.115 0.000 1.048 43 K CA 1.454 57.829 56.287 0.146 0.000 0.940 43 K CB -0.054 32.526 32.500 0.132 0.000 0.729 43 K HN 0.614 nan 8.250 nan 0.000 0.451 44 S N -1.245 114.539 115.700 0.140 0.000 2.754 44 S HA 0.169 4.639 4.470 -0.000 0.000 0.223 44 S C 1.245 175.894 174.600 0.083 0.000 0.951 44 S CA 0.230 58.489 58.200 0.099 0.000 0.954 44 S CB 0.164 63.424 63.200 0.099 0.000 0.780 44 S HN 0.498 nan 8.310 nan 0.000 0.509 45 G N 0.611 109.451 108.800 0.067 0.000 2.347 45 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.247 45 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.247 45 G C -0.050 174.831 174.900 -0.032 0.000 1.037 45 G CA 0.249 45.359 45.100 0.017 0.000 0.622 45 G HN 0.609 nan 8.290 nan 0.000 0.521 46 E N 1.078 121.264 120.200 -0.024 0.000 2.459 46 E HA 0.491 4.841 4.350 -0.000 0.000 0.264 46 E C 0.213 176.586 176.600 -0.378 0.000 1.055 46 E CA 1.198 57.450 56.400 -0.246 0.000 0.957 46 E CB 0.511 30.045 29.700 -0.277 0.000 0.952 46 E HN 0.236 nan 8.360 nan 0.000 0.448 47 T N 2.489 116.609 114.554 -0.723 0.000 2.928 47 T HA 0.576 4.926 4.350 -0.000 0.000 0.296 47 T C -1.193 172.977 174.700 -0.884 0.000 1.000 47 T CA -0.628 61.121 62.100 -0.586 0.000 0.989 47 T CB 0.278 68.952 68.868 -0.324 0.000 1.005 47 T HN 0.223 nan 8.240 nan 0.000 0.442 48 F N 1.658 121.564 119.950 -0.073 0.000 2.588 48 F HA 0.638 5.165 4.527 0.000 0.000 0.314 48 F C 0.137 175.906 175.800 -0.051 0.000 1.069 48 F CA -1.152 56.818 58.000 -0.050 0.000 0.931 48 F CB 1.953 40.940 39.000 -0.023 0.000 1.260 48 F HN 0.484 nan 8.300 nan 0.000 0.465 49 Q N 0.127 120.039 119.800 0.188 0.000 2.399 49 Q HA 0.840 5.180 4.340 -0.000 0.000 0.276 49 Q C -1.975 174.092 176.000 0.112 0.000 1.098 49 Q CA -1.120 54.735 55.803 0.088 0.000 0.827 49 Q CB 2.474 31.242 28.738 0.051 0.000 1.386 49 Q HN 0.449 nan 8.270 nan 0.000 0.443 50 V N 1.764 121.715 119.914 0.061 0.000 2.394 50 V HA 0.232 4.352 4.120 -0.000 0.000 0.282 50 V C -0.122 176.014 176.094 0.070 0.000 1.031 50 V CA -0.569 61.778 62.300 0.078 0.000 0.881 50 V CB 1.176 33.029 31.823 0.049 0.000 0.982 50 V HN 0.786 nan 8.190 nan 0.000 0.451 51 E N 2.506 122.776 120.200 0.118 0.000 2.373 51 E HA 0.247 4.597 4.350 -0.000 0.000 0.267 51 E C -0.543 176.106 176.600 0.083 0.000 1.032 51 E CA -0.472 55.996 56.400 0.115 0.000 0.889 51 E CB 1.527 31.341 29.700 0.190 0.000 0.984 51 E HN 0.506 nan 8.360 nan 0.000 0.425 52 V N 5.459 125.409 119.914 0.060 0.000 2.557 52 V HA -0.026 4.094 4.120 -0.000 0.000 0.301 52 V C -2.019 174.129 176.094 0.091 0.000 1.026 52 V CA -0.939 61.385 62.300 0.039 0.000 1.137 52 V CB -0.157 31.681 31.823 0.025 0.000 0.917 52 V HN 0.620 nan 8.190 nan 0.000 0.484 53 P HA 0.355 nan 4.420 nan 0.000 0.268 53 P C 0.289 177.690 177.300 0.168 0.000 1.204 53 P CA 0.506 63.613 63.100 0.012 0.000 0.768 53 P CB 0.764 32.396 31.700 -0.114 0.000 0.842 54 G N 0.296 109.318 108.800 0.369 0.000 2.870 54 G HA2 0.356 4.316 3.960 -0.000 0.000 0.299 54 G HA3 0.356 4.316 3.960 -0.000 0.000 0.299 54 G C 0.847 175.792 174.900 0.075 0.000 1.324 54 G CA -0.133 45.049 45.100 0.138 0.000 0.808 54 G HN 0.321 nan 8.290 nan 0.000 0.535 55 S N 0.074 115.774 115.700 -0.000 0.000 2.374 55 S HA -0.289 4.180 4.470 -0.000 0.000 0.227 55 S C 2.251 176.817 174.600 -0.057 0.000 1.037 55 S CA 2.245 60.431 58.200 -0.022 0.000 1.024 55 S CB -0.646 62.535 63.200 -0.031 0.000 0.861 55 S HN 0.819 nan 8.310 nan 0.000 0.456 56 Q N 2.487 122.203 119.800 -0.141 0.000 2.077 56 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 56 Q C 0.103 175.965 176.000 -0.230 0.000 0.989 56 Q CA 1.422 57.082 55.803 -0.237 0.000 0.853 56 Q CB -1.115 27.382 28.738 -0.402 0.000 0.907 56 Q HN 0.725 nan 8.270 nan 0.000 0.418 57 H N 1.645 120.671 119.070 -0.073 0.000 2.790 57 H HA 0.260 4.816 4.556 -0.000 0.000 0.358 57 H C 0.608 175.924 175.328 -0.019 0.000 1.103 57 H CA 0.118 56.137 56.048 -0.049 0.000 1.426 57 H CB 0.558 30.300 29.762 -0.032 0.000 1.424 57 H HN 0.439 nan 8.280 nan 0.000 0.599 58 I N -0.983 119.671 120.570 0.139 0.000 3.244 58 I HA 0.131 4.301 4.170 -0.000 0.000 0.314 58 I C 0.841 177.008 176.117 0.083 0.000 1.043 58 I CA -0.644 60.708 61.300 0.087 0.000 1.099 58 I CB 0.905 38.947 38.000 0.070 0.000 1.449 58 I HN 0.468 nan 8.210 nan 0.000 0.625 59 D N 0.802 121.235 120.400 0.054 0.000 2.219 59 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 59 D C 2.144 178.464 176.300 0.034 0.000 0.970 59 D CA 1.783 55.806 54.000 0.037 0.000 0.851 59 D CB 0.189 41.006 40.800 0.029 0.000 0.943 59 D HN 0.746 nan 8.370 nan 0.000 0.488 60 S N -0.639 115.088 115.700 0.045 0.000 2.527 60 S HA -0.007 4.463 4.470 -0.000 0.000 0.222 60 S C 1.632 176.259 174.600 0.045 0.000 0.985 60 S CA 0.176 58.402 58.200 0.043 0.000 0.921 60 S CB 0.092 63.323 63.200 0.052 0.000 0.772 60 S HN 0.198 nan 8.310 nan 0.000 0.529 61 Q N 0.409 120.239 119.800 0.051 0.000 2.425 61 Q HA 0.142 4.482 4.340 -0.000 0.000 0.204 61 Q C 1.358 177.341 176.000 -0.029 0.000 0.933 61 Q CA 0.134 55.961 55.803 0.039 0.000 0.939 61 Q CB 0.133 28.926 28.738 0.091 0.000 1.044 61 Q HN 0.328 nan 8.270 nan 0.000 0.513 62 K N 1.241 121.625 120.400 -0.028 0.000 2.009 62 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 62 K C 1.646 178.222 176.600 -0.039 0.000 1.049 62 K CA 1.386 57.643 56.287 -0.051 0.000 0.929 62 K CB -0.229 32.256 32.500 -0.025 0.000 0.714 62 K HN 0.152 nan 8.250 nan 0.000 0.440 63 K N 0.293 120.684 120.400 -0.014 0.000 2.228 63 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 63 K C 2.086 178.685 176.600 -0.001 0.000 1.051 63 K CA 0.817 57.102 56.287 -0.005 0.000 0.960 63 K CB 0.045 32.547 32.500 0.005 0.000 0.743 63 K HN 0.131 nan 8.250 nan 0.000 0.458 64 A N 1.244 124.065 122.820 0.003 0.000 1.930 64 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 64 A C 2.022 179.610 177.584 0.006 0.000 1.176 64 A CA 0.699 52.744 52.037 0.014 0.000 0.632 64 A CB -0.312 18.708 19.000 0.034 0.000 0.819 64 A HN 0.102 nan 8.150 nan 0.000 0.445 65 I N 0.056 120.612 120.570 -0.024 0.000 2.226 65 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 65 I C 2.286 178.392 176.117 -0.019 0.000 1.100 65 I CA 1.283 62.557 61.300 -0.043 0.000 1.374 65 I CB -0.219 37.694 38.000 -0.145 0.000 1.057 65 I HN 0.287 nan 8.210 nan 0.000 0.413 66 E N 0.475 120.665 120.200 -0.018 0.000 2.152 66 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 66 E C 2.134 178.742 176.600 0.013 0.000 0.983 66 E CA 0.706 57.105 56.400 -0.001 0.000 0.818 66 E CB -0.374 29.324 29.700 -0.004 0.000 0.758 66 E HN 0.490 nan 8.360 nan 0.000 0.467 67 R N 0.553 121.061 120.500 0.013 0.000 2.075 67 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 67 R C 2.273 178.589 176.300 0.027 0.000 1.126 67 R CA 1.299 57.410 56.100 0.019 0.000 0.963 67 R CB -0.193 30.117 30.300 0.016 0.000 0.858 67 R HN 0.041 nan 8.270 nan 0.000 0.435 68 M N 1.601 121.218 119.600 0.028 0.000 2.080 68 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 68 M C 1.667 177.999 176.300 0.054 0.000 1.068 68 M CA 1.901 57.223 55.300 0.037 0.000 1.109 68 M CB -0.129 32.493 32.600 0.038 0.000 1.342 68 M HN 0.050 nan 8.290 nan 0.000 0.405 69 K N -0.276 120.155 120.400 0.052 0.000 2.097 69 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 69 K C 1.672 178.328 176.600 0.094 0.000 1.049 69 K CA 1.515 57.849 56.287 0.079 0.000 0.933 69 K CB -0.408 32.129 32.500 0.061 0.000 0.717 69 K HN 0.399 nan 8.250 nan 0.000 0.442 70 D N 0.249 120.685 120.400 0.061 0.000 2.084 70 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 70 D C 1.912 178.239 176.300 0.046 0.000 0.990 70 D CA 1.389 55.417 54.000 0.046 0.000 0.826 70 D CB -0.508 40.310 40.800 0.029 0.000 0.971 70 D HN 0.105 nan 8.370 nan 0.000 0.453 71 T N 1.282 115.864 114.554 0.048 0.000 2.720 71 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 71 T C 2.196 176.938 174.700 0.070 0.000 1.037 71 T CA 0.666 62.795 62.100 0.048 0.000 1.144 71 T CB -0.306 68.587 68.868 0.043 0.000 0.864 71 T HN 0.127 nan 8.240 nan 0.000 0.444 72 L N 0.365 121.651 121.223 0.104 0.000 2.093 72 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 72 L C 2.839 179.799 176.870 0.151 0.000 1.085 72 L CA 1.306 56.239 54.840 0.156 0.000 0.755 72 L CB -0.506 41.674 42.059 0.203 0.000 0.904 72 L HN 0.185 nan 8.230 nan 0.000 0.435 73 R N 0.535 121.088 120.500 0.088 0.000 2.070 73 R HA -0.218 4.122 4.340 -0.000 0.000 0.232 73 R C 2.307 178.549 176.300 -0.096 0.000 1.138 73 R CA 1.883 57.870 56.100 -0.187 0.000 0.936 73 R CB -0.332 29.852 30.300 -0.194 0.000 0.839 73 R HN 0.178 nan 8.270 nan 0.000 0.429 74 I N 1.042 121.594 120.570 -0.030 0.000 2.493 74 I HA -0.157 4.013 4.170 -0.000 0.000 0.254 74 I C 1.573 177.689 176.117 -0.002 0.000 1.160 74 I CA 1.654 62.942 61.300 -0.020 0.000 1.445 74 I CB -0.281 37.713 38.000 -0.010 0.000 1.086 74 I HN 0.222 nan 8.210 nan 0.000 0.433 75 T N -0.374 114.200 114.554 0.033 0.000 2.708 75 T HA -0.242 4.108 4.350 -0.000 0.000 0.266 75 T C 1.752 176.484 174.700 0.053 0.000 1.037 75 T CA 1.990 64.121 62.100 0.052 0.000 1.146 75 T CB -0.606 68.316 68.868 0.090 0.000 0.865 75 T HN 0.471 nan 8.240 nan 0.000 0.435 76 Y N 1.740 122.021 120.300 -0.033 0.000 2.165 76 Y HA -0.087 4.463 4.550 -0.000 0.000 0.286 76 Y C 1.918 177.772 175.900 -0.075 0.000 1.155 76 Y CA 1.239 59.308 58.100 -0.053 0.000 1.164 76 Y CB -0.453 37.948 38.460 -0.100 0.000 0.978 76 Y HN 0.131 nan 8.280 nan 0.000 0.513 77 L N -0.699 120.452 121.223 -0.119 0.000 2.179 77 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 77 L C 2.277 179.040 176.870 -0.178 0.000 1.096 77 L CA 1.536 56.264 54.840 -0.186 0.000 0.779 77 L CB -0.755 41.261 42.059 -0.071 0.000 0.922 77 L HN 0.314 nan 8.230 nan 0.000 0.443 78 T N -3.849 110.635 114.554 -0.118 0.000 3.129 78 T HA 0.033 4.383 4.350 -0.000 0.000 0.251 78 T C 0.552 175.195 174.700 -0.095 0.000 1.117 78 T CA -0.246 61.801 62.100 -0.088 0.000 1.034 78 T CB -0.262 68.577 68.868 -0.048 0.000 0.968 78 T HN 0.412 nan 8.240 nan 0.000 0.526 79 E N 0.727 120.840 120.200 -0.144 0.000 2.360 79 E HA -0.155 4.195 4.350 -0.000 0.000 0.238 79 E C -0.617 175.961 176.600 -0.036 0.000 1.186 79 E CA 0.505 56.834 56.400 -0.118 0.000 0.719 79 E CB -2.645 26.986 29.700 -0.115 0.000 1.236 79 E HN 0.517 nan 8.360 nan 0.000 0.386 80 T N 1.087 115.635 114.554 -0.009 0.000 2.907 80 T HA 0.169 4.519 4.350 -0.000 0.000 0.298 80 T C 0.635 175.364 174.700 0.049 0.000 1.017 80 T CA -0.315 61.795 62.100 0.016 0.000 1.118 80 T CB 0.953 69.832 68.868 0.018 0.000 0.948 80 T HN 0.071 nan 8.240 nan 0.000 0.531 81 K N 2.785 123.209 120.400 0.040 0.000 2.379 81 K HA 0.251 4.571 4.320 -0.000 0.000 0.284 81 K C -0.020 176.615 176.600 0.058 0.000 1.044 81 K CA -0.169 56.149 56.287 0.052 0.000 0.974 81 K CB 0.551 33.066 32.500 0.025 0.000 0.962 81 K HN 0.498 nan 8.250 nan 0.000 0.474 82 I N 3.554 124.177 120.570 0.089 0.000 2.337 82 I HA -0.077 4.093 4.170 -0.000 0.000 0.291 82 I C 1.253 177.360 176.117 -0.017 0.000 1.046 82 I CA 0.063 61.401 61.300 0.062 0.000 1.324 82 I CB 1.058 39.151 38.000 0.154 0.000 1.409 82 I HN 0.757 nan 8.210 nan 0.000 0.494 83 D N 6.945 127.333 120.400 -0.019 0.000 2.087 83 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 83 D C 0.319 176.581 176.300 -0.063 0.000 0.976 83 D CA 1.830 55.806 54.000 -0.039 0.000 0.865 83 D CB 0.481 41.264 40.800 -0.028 0.000 1.005 83 D HN 0.489 nan 8.370 nan 0.000 0.449 84 K N -0.976 119.389 120.400 -0.058 0.000 2.395 84 K HA 0.654 4.974 4.320 -0.000 0.000 0.245 84 K C -1.079 175.470 176.600 -0.085 0.000 1.017 84 K CA -0.872 55.371 56.287 -0.073 0.000 0.852 84 K CB 2.332 34.792 32.500 -0.066 0.000 1.311 84 K HN 0.046 nan 8.250 nan 0.000 0.452 85 L N 0.843 121.997 121.223 -0.114 0.000 2.410 85 L HA 0.414 4.754 4.340 -0.000 0.000 0.270 85 L C -1.087 175.668 176.870 -0.191 0.000 0.983 85 L CA -0.984 53.749 54.840 -0.179 0.000 0.822 85 L CB 2.103 43.966 42.059 -0.326 0.000 1.285 85 L HN 0.728 nan 8.230 nan 0.000 0.409 86 c N 5.285 123.747 118.600 -0.230 0.000 2.285 86 c HA 0.774 5.344 4.570 -0.000 0.000 0.335 86 c C 0.255 174.106 174.090 -0.399 0.000 1.267 86 c CA -0.392 55.770 56.329 -0.278 0.000 1.762 86 c CB -0.158 42.168 42.510 -0.307 0.000 2.365 86 c HN 0.616 nan 8.230 nan 0.000 0.527 87 V N 4.517 124.224 119.914 -0.346 0.000 3.164 87 V HA 0.763 4.883 4.120 -0.000 0.000 0.313 87 V C -1.007 174.896 176.094 -0.318 0.000 1.188 87 V CA -0.919 61.175 62.300 -0.344 0.000 1.058 87 V CB 1.757 33.476 31.823 -0.174 0.000 1.110 87 V HN 0.882 nan 8.190 nan 0.000 0.453 88 W N 2.138 123.456 121.300 0.030 0.000 2.433 88 W HA 0.427 5.087 4.660 -0.000 0.000 0.315 88 W C 0.137 176.710 176.519 0.090 0.000 1.087 88 W CA -0.262 57.114 57.345 0.051 0.000 1.205 88 W CB 1.656 31.134 29.460 0.029 0.000 1.288 88 W HN 0.977 nan 8.180 nan 0.000 0.504 89 N N 0.502 119.380 118.700 0.296 0.000 2.230 89 N HA -0.130 4.610 4.740 -0.000 0.000 0.202 89 N C 0.467 176.083 175.510 0.176 0.000 1.119 89 N CA 0.115 53.301 53.050 0.227 0.000 0.851 89 N CB -0.280 38.325 38.487 0.196 0.000 0.990 89 N HN 0.263 nan 8.380 nan 0.000 0.497 90 N N -0.238 118.565 118.700 0.172 0.000 2.236 90 N HA 0.034 4.774 4.740 -0.000 0.000 0.196 90 N C -0.160 175.398 175.510 0.080 0.000 1.114 90 N CA 0.159 53.273 53.050 0.105 0.000 0.859 90 N CB 0.383 38.918 38.487 0.079 0.000 0.982 90 N HN -0.028 nan 8.380 nan 0.000 0.493 91 K N 0.252 120.719 120.400 0.113 0.000 2.139 91 K HA 0.495 4.815 4.320 -0.000 0.000 0.243 91 K C -0.634 176.013 176.600 0.080 0.000 0.983 91 K CA -0.266 56.068 56.287 0.079 0.000 0.890 91 K CB 1.421 33.977 32.500 0.093 0.000 1.090 91 K HN -0.066 nan 8.250 nan 0.000 0.445 92 T N 3.009 117.593 114.554 0.049 0.000 3.031 92 T HA 0.321 4.671 4.350 -0.000 0.000 0.305 92 T C -2.420 172.287 174.700 0.011 0.000 0.985 92 T CA -1.189 60.929 62.100 0.031 0.000 1.008 92 T CB 1.626 70.504 68.868 0.017 0.000 1.005 92 T HN 0.353 nan 8.240 nan 0.000 0.444 93 P HA 0.245 nan 4.420 nan 0.000 0.272 93 P C -0.045 177.300 177.300 0.075 0.000 1.240 93 P CA -0.616 62.480 63.100 -0.007 0.000 0.791 93 P CB 0.439 32.093 31.700 -0.077 0.000 0.978 94 N N -0.040 118.735 118.700 0.125 0.000 2.292 94 N HA 0.071 4.811 4.740 -0.000 0.000 0.258 94 N C 0.233 175.934 175.510 0.317 0.000 1.261 94 N CA 0.228 53.434 53.050 0.259 0.000 0.845 94 N CB 0.169 38.874 38.487 0.364 0.000 1.064 94 N HN 0.445 nan 8.380 nan 0.000 0.471 95 S N 3.148 119.032 115.700 0.306 0.000 2.508 95 S HA 0.365 4.835 4.470 -0.000 0.000 0.284 95 S C -0.044 174.732 174.600 0.294 0.000 1.192 95 S CA -0.948 57.443 58.200 0.318 0.000 1.070 95 S CB 0.595 64.001 63.200 0.343 0.000 1.004 95 S HN 0.343 nan 8.310 nan 0.000 0.493 96 I N 3.648 124.326 120.570 0.180 0.000 2.496 96 I HA 0.316 4.486 4.170 -0.000 0.000 0.285 96 I C 1.170 177.258 176.117 -0.048 0.000 1.080 96 I CA -0.158 61.135 61.300 -0.013 0.000 1.404 96 I CB 1.101 39.098 38.000 -0.006 0.000 1.403 96 I HN 0.926 nan 8.210 nan 0.000 0.539 97 A N 4.989 127.573 122.820 -0.392 0.000 2.127 97 A HA 0.776 5.096 4.320 -0.000 0.000 0.204 97 A C 0.697 178.073 177.584 -0.347 0.000 1.243 97 A CA 0.626 52.284 52.037 -0.632 0.000 0.887 97 A CB 0.343 18.405 19.000 -1.563 0.000 0.933 97 A HN 0.818 nan 8.150 nan 0.000 0.479 98 A N -0.612 122.037 122.820 -0.285 0.000 2.590 98 A HA 0.582 4.902 4.320 -0.000 0.000 0.294 98 A C -1.078 176.418 177.584 -0.146 0.000 1.046 98 A CA 0.052 51.980 52.037 -0.182 0.000 0.684 98 A CB 0.142 19.027 19.000 -0.191 0.000 1.279 98 A HN 1.298 nan 8.150 nan 0.000 0.415 99 I N -0.686 119.833 120.570 -0.085 0.000 2.969 99 I HA 0.945 5.115 4.170 -0.000 0.000 0.307 99 I C -0.480 175.615 176.117 -0.037 0.000 1.149 99 I CA -0.424 60.843 61.300 -0.056 0.000 1.008 99 I CB 2.581 40.572 38.000 -0.015 0.000 1.232 99 I HN 1.132 nan 8.210 nan 0.000 0.435 100 S N 5.347 121.030 115.700 -0.029 0.000 2.540 100 S HA 0.806 5.276 4.470 -0.000 0.000 0.275 100 S C -0.927 173.668 174.600 -0.008 0.000 1.123 100 S CA -0.888 57.299 58.200 -0.020 0.000 0.907 100 S CB 1.782 64.964 63.200 -0.030 0.000 1.081 100 S HN 0.761 nan 8.310 nan 0.000 0.476 101 M N 2.758 122.356 119.600 -0.003 0.000 2.326 101 M HA 0.509 4.989 4.480 -0.000 0.000 0.292 101 M C -1.188 175.111 176.300 -0.001 0.000 1.081 101 M CA -0.675 54.628 55.300 0.004 0.000 0.919 101 M CB 2.522 35.130 32.600 0.014 0.000 1.634 101 M HN 0.896 nan 8.290 nan 0.000 0.451 102 K N 1.855 122.254 120.400 -0.003 0.000 2.324 102 K HA 0.647 4.967 4.320 -0.000 0.000 0.253 102 K C -1.701 174.897 176.600 -0.002 0.000 0.932 102 K CA -0.697 55.587 56.287 -0.005 0.000 0.799 102 K CB 2.851 35.346 32.500 -0.009 0.000 1.154 102 K HN 0.842 nan 8.250 nan 0.000 0.425 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667