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 2xrs_1_D 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 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.334 nan 4.420 nan 0.000 0.269 2 P C 0.056 177.363 177.300 0.011 0.000 1.215 2 P CA -0.011 63.098 63.100 0.015 0.000 0.780 2 P CB 0.496 32.213 31.700 0.028 0.000 0.898 3 Q N -0.426 119.377 119.800 0.005 0.000 2.317 3 Q HA 0.109 4.449 4.340 0.000 0.000 0.220 3 Q C 0.399 176.398 176.000 -0.002 0.000 0.873 3 Q CA 0.486 56.290 55.803 0.002 0.000 0.936 3 Q CB 0.566 29.304 28.738 -0.001 0.000 1.105 3 Q HN 0.719 nan 8.270 nan 0.000 0.520 4 T N -3.632 110.920 114.554 -0.003 0.000 2.864 4 T HA 0.378 4.728 4.350 0.000 0.000 0.299 4 T C 0.605 175.298 174.700 -0.011 0.000 1.166 4 T CA -0.804 61.291 62.100 -0.009 0.000 1.007 4 T CB 1.205 70.065 68.868 -0.013 0.000 1.219 4 T HN 0.042 nan 8.240 nan 0.000 0.506 5 I N 0.701 121.258 120.570 -0.022 0.000 2.361 5 I HA -0.126 4.044 4.170 0.000 0.000 0.251 5 I C 2.166 178.263 176.117 -0.033 0.000 1.133 5 I CA 1.657 62.936 61.300 -0.034 0.000 1.413 5 I CB -0.189 37.780 38.000 -0.051 0.000 1.073 5 I HN 0.872 nan 8.210 nan 0.000 0.424 6 T N 0.090 114.626 114.554 -0.030 0.000 2.737 6 T HA -0.209 4.141 4.350 0.000 0.000 0.265 6 T C 1.757 176.449 174.700 -0.013 0.000 1.038 6 T CA 1.492 63.575 62.100 -0.028 0.000 1.144 6 T CB -0.229 68.621 68.868 -0.030 0.000 0.866 6 T HN 0.434 nan 8.240 nan 0.000 0.434 7 E N 0.512 120.708 120.200 -0.007 0.000 2.058 7 E HA -0.131 4.219 4.350 0.000 0.000 0.194 7 E C 2.195 178.808 176.600 0.021 0.000 0.997 7 E CA 0.925 57.326 56.400 0.002 0.000 0.801 7 E CB -0.214 29.486 29.700 0.001 0.000 0.746 7 E HN 0.369 nan 8.360 nan 0.000 0.450 8 L N 0.231 121.474 121.223 0.033 0.000 1.994 8 L HA -0.234 4.106 4.340 0.000 0.000 0.208 8 L C 2.688 179.645 176.870 0.144 0.000 1.071 8 L CA 1.530 56.422 54.840 0.087 0.000 0.745 8 L CB -0.365 41.731 42.059 0.062 0.000 0.892 8 L HN 0.319 nan 8.230 nan 0.000 0.431 9 c N -0.588 118.044 118.600 0.053 0.000 2.401 9 c HA -0.182 4.388 4.570 0.000 0.000 0.276 9 c C 3.034 177.182 174.090 0.096 0.000 1.233 9 c CA 1.541 57.890 56.329 0.033 0.000 1.753 9 c CB -0.863 41.616 42.510 -0.052 0.000 2.029 9 c HN 0.655 nan 8.230 nan 0.000 0.478 10 S N 0.089 115.819 115.700 0.051 0.000 2.469 10 S HA -0.129 4.341 4.470 0.000 0.000 0.238 10 S C 1.454 176.063 174.600 0.014 0.000 0.998 10 S CA 0.985 59.203 58.200 0.029 0.000 0.957 10 S CB -0.416 62.786 63.200 0.004 0.000 0.764 10 S HN 0.726 nan 8.310 nan 0.000 0.514 11 E N -0.478 119.723 120.200 0.002 0.000 2.427 11 E HA 0.003 4.353 4.350 0.000 0.000 0.196 11 E C -0.623 175.756 176.600 -0.369 0.000 1.028 11 E CA 0.499 56.778 56.400 -0.201 0.000 0.864 11 E CB 0.153 29.664 29.700 -0.315 0.000 0.813 11 E HN 0.538 nan 8.360 nan 0.000 0.514 12 Y N -0.127 120.193 120.300 0.034 0.000 2.468 12 Y HA 0.388 4.939 4.550 0.002 0.000 0.342 12 Y C 0.411 176.367 175.900 0.093 0.000 1.021 12 Y CA -1.174 56.980 58.100 0.091 0.000 1.079 12 Y CB 1.150 39.681 38.460 0.119 0.000 1.226 12 Y HN -0.257 nan 8.280 nan 0.000 0.460 13 R N 0.977 121.640 120.500 0.270 0.000 2.560 13 R HA 0.248 4.588 4.340 0.000 0.000 0.270 13 R C -0.211 176.262 176.300 0.289 0.000 1.074 13 R CA -0.016 56.208 56.100 0.206 0.000 1.140 13 R CB -0.011 30.380 30.300 0.151 0.000 1.073 13 R HN 0.846 nan 8.270 nan 0.000 0.527 14 N N -1.085 117.743 118.700 0.214 0.000 2.747 14 N HA -0.229 4.511 4.740 0.000 0.000 0.249 14 N C -1.261 174.405 175.510 0.260 0.000 1.107 14 N CA 1.275 54.470 53.050 0.242 0.000 0.707 14 N CB -1.216 37.437 38.487 0.276 0.000 1.054 14 N HN 0.763 nan 8.380 nan 0.000 0.555 15 T N -2.514 112.123 114.554 0.138 0.000 2.924 15 T HA 0.680 5.030 4.350 0.000 0.000 0.291 15 T C -0.583 174.122 174.700 0.008 0.000 1.045 15 T CA -0.882 61.220 62.100 0.003 0.000 1.015 15 T CB 2.851 71.636 68.868 -0.139 0.000 1.103 15 T HN 0.307 nan 8.240 nan 0.000 0.496 16 Q N 0.788 120.577 119.800 -0.017 0.000 2.482 16 Q HA 0.543 4.883 4.340 0.000 0.000 0.286 16 Q C -1.647 174.313 176.000 -0.066 0.000 1.007 16 Q CA -1.226 54.548 55.803 -0.048 0.000 0.801 16 Q CB 1.542 30.238 28.738 -0.070 0.000 1.455 16 Q HN 0.569 nan 8.270 nan 0.000 0.398 17 I N 2.225 122.728 120.570 -0.111 0.000 2.365 17 I HA 0.275 4.445 4.170 0.000 0.000 0.291 17 I C -0.816 175.193 176.117 -0.180 0.000 1.004 17 I CA -0.457 60.781 61.300 -0.103 0.000 1.311 17 I CB 0.244 38.188 38.000 -0.094 0.000 1.401 17 I HN 0.644 nan 8.210 nan 0.000 0.491 18 Y N 3.818 124.056 120.300 -0.104 0.000 2.335 18 Y HA 0.217 4.767 4.550 0.000 0.000 0.339 18 Y C 0.787 176.609 175.900 -0.130 0.000 0.987 18 Y CA -0.326 57.724 58.100 -0.083 0.000 1.140 18 Y CB 1.463 39.881 38.460 -0.070 0.000 1.173 18 Y HN 0.415 nan 8.280 nan 0.000 0.486 19 T N 5.778 120.335 114.554 0.005 0.000 2.739 19 T HA 0.188 4.538 4.350 0.000 0.000 0.298 19 T C 1.240 175.910 174.700 -0.050 0.000 0.929 19 T CA -0.222 61.856 62.100 -0.036 0.000 1.014 19 T CB 0.274 69.117 68.868 -0.041 0.000 0.914 19 T HN 0.476 nan 8.240 nan 0.000 0.509 20 I N 2.515 123.005 120.570 -0.133 0.000 2.385 20 I HA 0.048 4.218 4.170 0.000 0.000 0.244 20 I C 1.505 177.526 176.117 -0.160 0.000 1.089 20 I CA 0.562 61.706 61.300 -0.260 0.000 1.410 20 I CB -1.207 36.470 38.000 -0.538 0.000 1.117 20 I HN 0.652 nan 8.210 nan 0.000 0.429 21 N N 2.401 121.036 118.700 -0.107 0.000 2.705 21 N HA -0.232 4.508 4.740 0.000 0.000 0.255 21 N C -0.765 174.730 175.510 -0.024 0.000 1.008 21 N CA 0.839 53.859 53.050 -0.050 0.000 0.742 21 N CB -0.824 37.643 38.487 -0.032 0.000 0.906 21 N HN 0.541 nan 8.380 nan 0.000 0.541 22 D N -1.039 119.353 120.400 -0.013 0.000 2.648 22 D HA 0.272 4.912 4.640 0.000 0.000 0.244 22 D C -0.895 175.516 176.300 0.185 0.000 1.244 22 D CA -0.587 53.459 54.000 0.076 0.000 0.772 22 D CB 0.852 41.710 40.800 0.097 0.000 1.379 22 D HN 0.375 nan 8.370 nan 0.000 0.428 23 K N 1.201 121.717 120.400 0.194 0.000 2.138 23 K HA 0.457 4.777 4.320 0.000 0.000 0.251 23 K C 0.189 176.998 176.600 0.348 0.000 1.015 23 K CA -0.562 55.855 56.287 0.216 0.000 0.917 23 K CB 0.766 33.318 32.500 0.087 0.000 1.021 23 K HN 0.373 nan 8.250 nan 0.000 0.485 24 I N 2.734 123.450 120.570 0.242 0.000 2.618 24 I HA -0.117 4.053 4.170 0.000 0.000 0.284 24 I C 1.241 177.418 176.117 0.100 0.000 1.146 24 I CA -0.275 61.028 61.300 0.004 0.000 1.425 24 I CB 0.624 38.680 38.000 0.093 0.000 1.383 24 I HN 0.674 nan 8.210 nan 0.000 0.562 25 L N 6.251 127.457 121.223 -0.029 0.000 2.068 25 L HA 0.052 4.392 4.340 0.000 0.000 0.204 25 L C 0.973 177.921 176.870 0.129 0.000 1.076 25 L CA 1.371 56.257 54.840 0.077 0.000 0.753 25 L CB -0.041 42.040 42.059 0.036 0.000 0.910 25 L HN 0.757 nan 8.230 nan 0.000 0.439 26 S N -2.080 113.602 115.700 -0.030 0.000 2.569 26 S HA 0.478 4.948 4.470 0.000 0.000 0.280 26 S C -1.208 173.244 174.600 -0.247 0.000 1.111 26 S CA -0.603 57.525 58.200 -0.120 0.000 0.887 26 S CB 1.417 64.554 63.200 -0.105 0.000 1.095 26 S HN 0.195 nan 8.310 nan 0.000 0.476 27 Y N 1.164 121.112 120.300 -0.587 0.000 2.361 27 Y HA 0.650 5.203 4.550 0.005 0.000 0.337 27 Y C -1.004 174.698 175.900 -0.331 0.000 0.965 27 Y CA -0.172 57.619 58.100 -0.515 0.000 1.091 27 Y CB 2.131 40.089 38.460 -0.836 0.000 1.182 27 Y HN 0.860 nan 8.280 nan 0.000 0.450 28 T N 6.428 120.520 114.554 -0.770 0.000 2.881 28 T HA 0.309 4.659 4.350 0.000 0.000 0.290 28 T C -1.542 172.743 174.700 -0.691 0.000 1.000 28 T CA -0.801 60.967 62.100 -0.554 0.000 0.978 28 T CB 1.439 70.125 68.868 -0.304 0.000 0.997 28 T HN 0.689 nan 8.240 nan 0.000 0.443 29 E N 1.774 121.691 120.200 -0.472 0.000 2.256 29 E HA 0.562 4.912 4.350 0.000 0.000 0.268 29 E C -1.366 175.146 176.600 -0.146 0.000 0.877 29 E CA -0.578 55.635 56.400 -0.312 0.000 0.757 29 E CB 1.605 31.195 29.700 -0.183 0.000 1.183 29 E HN 0.533 nan 8.360 nan 0.000 0.418 30 S N 4.134 119.769 115.700 -0.107 0.000 2.532 30 S HA 0.381 4.851 4.470 0.000 0.000 0.299 30 S C 0.181 174.757 174.600 -0.041 0.000 1.105 30 S CA -0.669 57.491 58.200 -0.067 0.000 1.018 30 S CB 0.877 64.037 63.200 -0.067 0.000 1.021 30 S HN 0.660 nan 8.310 nan 0.000 0.483 31 M N 3.626 123.210 119.600 -0.027 0.000 2.405 31 M HA 0.590 5.070 4.480 0.000 0.000 0.292 31 M C 0.381 176.672 176.300 -0.016 0.000 1.111 31 M CA -0.588 54.702 55.300 -0.017 0.000 0.979 31 M CB 0.261 32.855 32.600 -0.009 0.000 1.426 31 M HN 0.480 nan 8.290 nan 0.000 0.509 32 A N 1.577 124.384 122.820 -0.021 0.000 2.462 32 A HA 0.592 4.912 4.320 0.000 0.000 0.243 32 A C 0.839 178.414 177.584 -0.015 0.000 1.076 32 A CA 0.008 52.034 52.037 -0.018 0.000 0.773 32 A CB -0.189 18.799 19.000 -0.022 0.000 1.010 32 A HN 0.620 nan 8.150 nan 0.000 0.493 33 G N 1.230 110.023 108.800 -0.012 0.000 2.272 33 G HA2 0.374 4.334 3.960 0.000 0.000 0.247 33 G HA3 0.374 4.334 3.960 0.000 0.000 0.247 33 G C 0.560 175.454 174.900 -0.010 0.000 1.272 33 G CA 0.228 45.322 45.100 -0.009 0.000 0.921 33 G HN 0.927 nan 8.290 nan 0.000 0.495 34 K N 0.643 121.038 120.400 -0.008 0.000 3.553 34 K HA -0.139 4.181 4.320 0.000 0.000 0.303 34 K C 0.803 177.398 176.600 -0.009 0.000 1.327 34 K CA 1.124 57.407 56.287 -0.007 0.000 0.983 34 K CB -0.876 31.620 32.500 -0.007 0.000 1.275 34 K HN 0.594 nan 8.250 nan 0.000 0.453 35 R N 1.153 121.645 120.500 -0.013 0.000 2.776 35 R HA 0.135 4.475 4.340 0.000 0.000 0.391 35 R C -0.709 175.577 176.300 -0.023 0.000 1.116 35 R CA -0.232 55.857 56.100 -0.018 0.000 1.056 35 R CB 0.439 30.724 30.300 -0.024 0.000 1.369 35 R HN 0.148 nan 8.270 nan 0.000 0.590 36 E N 2.417 122.607 120.200 -0.017 0.000 1.858 36 E HA 0.162 4.513 4.350 0.000 0.000 0.267 36 E C 0.612 177.198 176.600 -0.022 0.000 1.215 36 E CA 0.193 56.581 56.400 -0.019 0.000 0.952 36 E CB 0.216 29.908 29.700 -0.013 0.000 1.058 36 E HN 0.292 nan 8.360 nan 0.000 0.407 37 M N -1.138 118.440 119.600 -0.037 0.000 2.880 37 M HA 0.660 5.140 4.480 0.000 0.000 0.269 37 M C -1.490 174.760 176.300 -0.084 0.000 1.248 37 M CA -1.187 54.089 55.300 -0.041 0.000 0.821 37 M CB 1.559 34.141 32.600 -0.031 0.000 1.650 37 M HN -0.020 nan 8.290 nan 0.000 0.479 38 V N 1.611 121.472 119.914 -0.088 0.000 2.735 38 V HA 0.680 4.800 4.120 0.000 0.000 0.310 38 V C -0.956 175.050 176.094 -0.146 0.000 1.061 38 V CA -0.532 61.660 62.300 -0.181 0.000 0.913 38 V CB 2.280 34.022 31.823 -0.136 0.000 1.005 38 V HN 0.750 nan 8.190 nan 0.000 0.428 39 I N 5.418 125.851 120.570 -0.230 0.000 2.498 39 I HA 0.597 4.767 4.170 0.000 0.000 0.290 39 I C -0.579 175.423 176.117 -0.191 0.000 1.032 39 I CA -0.553 60.657 61.300 -0.152 0.000 1.073 39 I CB 1.940 39.854 38.000 -0.144 0.000 1.251 39 I HN 0.583 nan 8.210 nan 0.000 0.426 40 I N 2.222 122.734 120.570 -0.096 0.000 2.740 40 I HA 0.849 5.019 4.170 0.000 0.000 0.303 40 I C -0.248 175.755 176.117 -0.190 0.000 1.044 40 I CA -0.355 60.855 61.300 -0.150 0.000 1.064 40 I CB 2.320 40.255 38.000 -0.109 0.000 1.249 40 I HN 0.595 nan 8.210 nan 0.000 0.433 41 T N 0.619 114.982 114.554 -0.318 0.000 2.901 41 T HA 0.738 5.088 4.350 0.000 0.000 0.293 41 T C -0.949 173.450 174.700 -0.502 0.000 1.084 41 T CA -0.560 61.378 62.100 -0.271 0.000 1.008 41 T CB 1.751 70.536 68.868 -0.139 0.000 1.170 41 T HN 0.473 nan 8.240 nan 0.000 0.509 42 F N 0.372 120.358 119.950 0.060 0.000 2.593 42 F HA 0.512 5.039 4.527 -0.001 0.000 0.320 42 F C 1.589 177.418 175.800 0.049 0.000 1.060 42 F CA -1.418 56.630 58.000 0.081 0.000 0.940 42 F CB 2.271 41.340 39.000 0.115 0.000 1.268 42 F HN 0.813 nan 8.300 nan 0.000 0.475 43 K N -1.080 119.469 120.400 0.249 0.000 2.360 43 K HA -0.102 4.218 4.320 0.000 0.000 0.201 43 K C 1.496 178.172 176.600 0.126 0.000 1.046 43 K CA 1.597 57.970 56.287 0.143 0.000 0.945 43 K CB -0.341 32.230 32.500 0.118 0.000 0.750 43 K HN 0.598 nan 8.250 nan 0.000 0.464 44 S N 0.170 115.968 115.700 0.164 0.000 2.442 44 S HA -0.019 4.451 4.470 0.000 0.000 0.236 44 S C 1.710 176.363 174.600 0.088 0.000 1.007 44 S CA 0.824 59.094 58.200 0.117 0.000 0.965 44 S CB -0.595 62.679 63.200 0.124 0.000 0.773 44 S HN 0.714 nan 8.310 nan 0.000 0.504 45 G N 0.216 109.069 108.800 0.088 0.000 2.195 45 G HA2 -0.213 3.747 3.960 0.000 0.000 0.224 45 G HA3 -0.213 3.747 3.960 0.000 0.000 0.224 45 G C -0.260 174.630 174.900 -0.015 0.000 0.990 45 G CA 0.009 45.129 45.100 0.032 0.000 0.639 45 G HN 0.609 nan 8.290 nan 0.000 0.514 46 E N 1.012 121.215 120.200 0.005 0.000 2.354 46 E HA 0.546 4.896 4.350 0.000 0.000 0.269 46 E C -0.140 176.285 176.600 -0.292 0.000 1.036 46 E CA 0.423 56.704 56.400 -0.199 0.000 0.876 46 E CB 0.933 30.520 29.700 -0.190 0.000 1.009 46 E HN 0.145 nan 8.360 nan 0.000 0.416 47 T N 2.788 116.965 114.554 -0.629 0.000 2.861 47 T HA 0.565 4.915 4.350 0.000 0.000 0.287 47 T C -1.079 173.120 174.700 -0.835 0.000 1.003 47 T CA -0.631 61.170 62.100 -0.499 0.000 0.977 47 T CB 0.426 69.130 68.868 -0.274 0.000 0.996 47 T HN 0.210 nan 8.240 nan 0.000 0.448 48 F N 1.467 121.407 119.950 -0.016 0.000 2.588 48 F HA 0.578 5.105 4.527 -0.000 0.000 0.314 48 F C 0.102 175.896 175.800 -0.009 0.000 1.069 48 F CA -1.131 56.868 58.000 -0.003 0.000 0.931 48 F CB 2.037 41.060 39.000 0.039 0.000 1.260 48 F HN 0.496 nan 8.300 nan 0.000 0.465 49 Q N 0.064 119.991 119.800 0.212 0.000 2.399 49 Q HA 0.833 5.173 4.340 0.000 0.000 0.276 49 Q C -1.886 174.196 176.000 0.137 0.000 1.098 49 Q CA -1.162 54.710 55.803 0.116 0.000 0.827 49 Q CB 2.454 31.235 28.738 0.072 0.000 1.386 49 Q HN 0.422 nan 8.270 nan 0.000 0.443 50 V N 2.044 122.009 119.914 0.086 0.000 2.364 50 V HA 0.184 4.304 4.120 0.000 0.000 0.272 50 V C -0.059 176.078 176.094 0.072 0.000 1.036 50 V CA -0.495 61.859 62.300 0.090 0.000 0.880 50 V CB 0.838 32.696 31.823 0.057 0.000 0.991 50 V HN 0.765 nan 8.190 nan 0.000 0.460 51 E N 2.612 122.880 120.200 0.112 0.000 2.404 51 E HA 0.190 4.540 4.350 0.000 0.000 0.261 51 E C -0.352 176.291 176.600 0.072 0.000 1.074 51 E CA -0.422 56.041 56.400 0.105 0.000 0.917 51 E CB 1.069 30.867 29.700 0.164 0.000 0.965 51 E HN 0.475 nan 8.360 nan 0.000 0.433 52 V N 4.099 124.049 119.914 0.060 0.000 2.673 52 V HA 0.000 4.121 4.120 0.000 0.000 0.303 52 V C -1.999 174.149 176.094 0.090 0.000 1.046 52 V CA -1.060 61.265 62.300 0.041 0.000 1.126 52 V CB 0.117 31.957 31.823 0.028 0.000 0.934 52 V HN 0.608 nan 8.190 nan 0.000 0.487 53 P HA 0.330 nan 4.420 nan 0.000 0.265 53 P C 0.239 177.641 177.300 0.169 0.000 1.193 53 P CA 0.617 63.746 63.100 0.050 0.000 0.765 53 P CB 0.632 32.310 31.700 -0.036 0.000 0.823 54 G N 0.335 109.340 108.800 0.342 0.000 2.706 54 G HA2 0.345 4.305 3.960 0.000 0.000 0.307 54 G HA3 0.345 4.305 3.960 0.000 0.000 0.307 54 G C 0.597 175.525 174.900 0.045 0.000 1.307 54 G CA -0.187 44.980 45.100 0.111 0.000 0.790 54 G HN 0.312 nan 8.290 nan 0.000 0.503 55 S N -0.316 115.364 115.700 -0.034 0.000 2.515 55 S HA -0.115 4.355 4.470 0.000 0.000 0.231 55 S C 1.801 176.331 174.600 -0.117 0.000 0.987 55 S CA 1.523 59.693 58.200 -0.050 0.000 0.936 55 S CB -0.044 63.130 63.200 -0.042 0.000 0.766 55 S HN 0.700 nan 8.310 nan 0.000 0.528 56 Q N 1.227 120.877 119.800 -0.250 0.000 2.482 56 Q HA 0.009 4.349 4.340 0.000 0.000 0.209 56 Q C -0.566 175.159 176.000 -0.457 0.000 0.961 56 Q CA 0.759 56.331 55.803 -0.385 0.000 0.945 56 Q CB -0.698 27.727 28.738 -0.521 0.000 1.012 56 Q HN 0.770 nan 8.270 nan 0.000 0.515 57 H N 0.940 119.960 119.070 -0.084 0.000 2.469 57 H HA 0.501 5.060 4.556 0.004 0.000 0.342 57 H C 0.147 175.461 175.328 -0.023 0.000 1.115 57 H CA -0.951 55.063 56.048 -0.057 0.000 1.204 57 H CB 1.572 31.306 29.762 -0.046 0.000 1.492 57 H HN 0.215 nan 8.280 nan 0.000 0.499 58 I N -1.095 119.548 120.570 0.122 0.000 2.970 58 I HA 0.240 4.410 4.170 0.000 0.000 0.310 58 I C 0.375 176.536 176.117 0.073 0.000 1.010 58 I CA -0.723 60.624 61.300 0.078 0.000 1.228 58 I CB 1.044 39.084 38.000 0.068 0.000 1.433 58 I HN 0.458 nan 8.210 nan 0.000 0.573 59 D N 1.576 122.006 120.400 0.050 0.000 2.123 59 D HA -0.189 4.451 4.640 0.000 0.000 0.196 59 D C 2.338 178.658 176.300 0.035 0.000 0.992 59 D CA 2.166 56.188 54.000 0.037 0.000 0.833 59 D CB -0.220 40.596 40.800 0.028 0.000 0.954 59 D HN 0.794 nan 8.370 nan 0.000 0.455 60 S N 0.104 115.829 115.700 0.043 0.000 2.440 60 S HA -0.193 4.277 4.470 0.000 0.000 0.238 60 S C 1.753 176.378 174.600 0.043 0.000 1.010 60 S CA 0.833 59.058 58.200 0.042 0.000 0.972 60 S CB -0.376 62.855 63.200 0.051 0.000 0.774 60 S HN 0.327 nan 8.310 nan 0.000 0.501 61 Q N 0.355 120.186 119.800 0.051 0.000 2.432 61 Q HA 0.098 4.438 4.340 0.000 0.000 0.205 61 Q C 1.700 177.687 176.000 -0.023 0.000 0.945 61 Q CA 0.376 56.201 55.803 0.036 0.000 0.924 61 Q CB 0.043 28.829 28.738 0.080 0.000 1.016 61 Q HN 0.380 nan 8.270 nan 0.000 0.503 62 K N 1.349 121.737 120.400 -0.018 0.000 2.009 62 K HA -0.142 4.178 4.320 0.000 0.000 0.210 62 K C 1.763 178.343 176.600 -0.033 0.000 1.049 62 K CA 1.379 57.642 56.287 -0.041 0.000 0.929 62 K CB -0.245 32.244 32.500 -0.018 0.000 0.714 62 K HN 0.165 nan 8.250 nan 0.000 0.440 63 K N 0.528 120.921 120.400 -0.011 0.000 2.097 63 K HA -0.035 4.285 4.320 0.000 0.000 0.206 63 K C 2.186 178.783 176.600 -0.005 0.000 1.049 63 K CA 1.122 57.406 56.287 -0.005 0.000 0.933 63 K CB -0.141 32.361 32.500 0.004 0.000 0.717 63 K HN 0.147 nan 8.250 nan 0.000 0.442 64 A N 1.426 124.245 122.820 -0.002 0.000 1.930 64 A HA -0.117 4.203 4.320 0.000 0.000 0.217 64 A C 2.080 179.661 177.584 -0.006 0.000 1.175 64 A CA 1.099 53.139 52.037 0.006 0.000 0.627 64 A CB -0.491 18.522 19.000 0.022 0.000 0.815 64 A HN 0.153 nan 8.150 nan 0.000 0.443 65 I N -0.216 120.330 120.570 -0.039 0.000 2.163 65 I HA -0.237 3.933 4.170 0.000 0.000 0.243 65 I C 2.434 178.535 176.117 -0.026 0.000 1.085 65 I CA 1.332 62.596 61.300 -0.061 0.000 1.347 65 I CB -0.328 37.573 38.000 -0.164 0.000 1.044 65 I HN 0.268 nan 8.210 nan 0.000 0.408 66 E N 0.539 120.725 120.200 -0.023 0.000 2.077 66 E HA -0.243 4.107 4.350 0.000 0.000 0.193 66 E C 2.137 178.743 176.600 0.011 0.000 0.989 66 E CA 1.022 57.420 56.400 -0.004 0.000 0.800 66 E CB -0.466 29.231 29.700 -0.005 0.000 0.746 66 E HN 0.442 nan 8.360 nan 0.000 0.452 67 R N 0.229 120.735 120.500 0.009 0.000 2.081 67 R HA -0.149 4.191 4.340 0.000 0.000 0.235 67 R C 2.319 178.634 176.300 0.024 0.000 1.131 67 R CA 1.711 57.820 56.100 0.015 0.000 0.960 67 R CB -0.217 30.091 30.300 0.013 0.000 0.856 67 R HN 0.076 nan 8.270 nan 0.000 0.436 68 M N 1.329 120.944 119.600 0.024 0.000 2.080 68 M HA -0.156 4.324 4.480 0.000 0.000 0.260 68 M C 1.699 178.033 176.300 0.056 0.000 1.068 68 M CA 1.886 57.208 55.300 0.036 0.000 1.109 68 M CB -0.071 32.550 32.600 0.036 0.000 1.342 68 M HN 0.035 nan 8.290 nan 0.000 0.405 69 K N -0.240 120.195 120.400 0.058 0.000 2.057 69 K HA -0.164 4.156 4.320 0.000 0.000 0.207 69 K C 1.648 178.311 176.600 0.104 0.000 1.049 69 K CA 1.536 57.879 56.287 0.093 0.000 0.931 69 K CB -0.413 32.131 32.500 0.073 0.000 0.714 69 K HN 0.378 nan 8.250 nan 0.000 0.440 70 D N 0.252 120.688 120.400 0.061 0.000 2.104 70 D HA -0.141 4.499 4.640 0.000 0.000 0.194 70 D C 1.896 178.216 176.300 0.034 0.000 0.994 70 D CA 1.459 55.483 54.000 0.040 0.000 0.830 70 D CB -0.534 40.281 40.800 0.024 0.000 0.959 70 D HN 0.124 nan 8.370 nan 0.000 0.452 71 T N 1.029 115.606 114.554 0.040 0.000 2.746 71 T HA -0.066 4.284 4.350 0.000 0.000 0.267 71 T C 2.195 176.927 174.700 0.053 0.000 1.039 71 T CA 0.572 62.694 62.100 0.036 0.000 1.142 71 T CB -0.269 68.620 68.868 0.034 0.000 0.866 71 T HN 0.120 nan 8.240 nan 0.000 0.444 72 L N 0.446 121.723 121.223 0.090 0.000 2.046 72 L HA -0.061 4.279 4.340 0.000 0.000 0.208 72 L C 2.849 179.775 176.870 0.093 0.000 1.077 72 L CA 1.318 56.240 54.840 0.138 0.000 0.747 72 L CB -0.516 41.664 42.059 0.203 0.000 0.896 72 L HN 0.173 nan 8.230 nan 0.000 0.432 73 R N 0.475 120.971 120.500 -0.006 0.000 2.073 73 R HA -0.210 4.130 4.340 0.000 0.000 0.234 73 R C 2.320 178.522 176.300 -0.163 0.000 1.134 73 R CA 1.769 57.660 56.100 -0.349 0.000 0.952 73 R CB -0.279 29.827 30.300 -0.323 0.000 0.850 73 R HN 0.190 nan 8.270 nan 0.000 0.433 74 I N 0.877 121.407 120.570 -0.068 0.000 2.394 74 I HA -0.170 4.000 4.170 0.000 0.000 0.251 74 I C 1.645 177.746 176.117 -0.026 0.000 1.136 74 I CA 1.670 62.944 61.300 -0.044 0.000 1.425 74 I CB -0.225 37.759 38.000 -0.027 0.000 1.079 74 I HN 0.175 nan 8.210 nan 0.000 0.425 75 T N -0.349 114.209 114.554 0.007 0.000 2.746 75 T HA -0.235 4.115 4.350 0.000 0.000 0.267 75 T C 1.725 176.438 174.700 0.021 0.000 1.039 75 T CA 1.905 64.022 62.100 0.027 0.000 1.142 75 T CB -0.571 68.338 68.868 0.068 0.000 0.866 75 T HN 0.487 nan 8.240 nan 0.000 0.444 76 Y N 1.824 122.085 120.300 -0.065 0.000 2.097 76 Y HA -0.099 4.447 4.550 -0.007 0.000 0.282 76 Y C 1.967 177.817 175.900 -0.083 0.000 1.152 76 Y CA 1.252 59.305 58.100 -0.078 0.000 1.136 76 Y CB -0.542 37.837 38.460 -0.136 0.000 0.975 76 Y HN 0.119 nan 8.280 nan 0.000 0.498 77 L N -0.386 120.719 121.223 -0.197 0.000 2.141 77 L HA -0.152 4.188 4.340 0.000 0.000 0.209 77 L C 2.232 178.976 176.870 -0.210 0.000 1.094 77 L CA 1.766 56.471 54.840 -0.225 0.000 0.763 77 L CB -0.785 41.225 42.059 -0.080 0.000 0.908 77 L HN 0.405 nan 8.230 nan 0.000 0.437 78 T N -4.537 109.926 114.554 -0.151 0.000 3.107 78 T HA 0.070 4.420 4.350 0.000 0.000 0.249 78 T C 0.632 175.263 174.700 -0.115 0.000 1.096 78 T CA -0.187 61.849 62.100 -0.108 0.000 1.012 78 T CB -0.041 68.790 68.868 -0.062 0.000 0.977 78 T HN 0.362 nan 8.240 nan 0.000 0.527 79 E N 0.821 120.918 120.200 -0.172 0.000 2.476 79 E HA -0.145 4.205 4.350 0.000 0.000 0.251 79 E C -0.761 175.809 176.600 -0.051 0.000 1.130 79 E CA 0.402 56.721 56.400 -0.134 0.000 0.736 79 E CB -2.285 27.341 29.700 -0.123 0.000 1.298 79 E HN 0.509 nan 8.360 nan 0.000 0.400 80 T N 1.154 115.691 114.554 -0.030 0.000 2.870 80 T HA 0.100 4.450 4.350 0.000 0.000 0.300 80 T C 0.425 175.149 174.700 0.039 0.000 0.989 80 T CA -0.176 61.926 62.100 0.003 0.000 1.139 80 T CB 0.964 69.834 68.868 0.005 0.000 0.920 80 T HN 0.119 nan 8.240 nan 0.000 0.537 81 K N 4.104 124.525 120.400 0.035 0.000 2.412 81 K HA 0.191 4.511 4.320 0.000 0.000 0.284 81 K C -0.147 176.482 176.600 0.050 0.000 1.046 81 K CA -0.219 56.099 56.287 0.050 0.000 0.999 81 K CB 0.211 32.727 32.500 0.027 0.000 0.941 81 K HN 0.545 nan 8.250 nan 0.000 0.474 82 I N 4.064 124.680 120.570 0.077 0.000 2.441 82 I HA -0.046 4.124 4.170 0.000 0.000 0.287 82 I C 1.056 177.158 176.117 -0.026 0.000 1.049 82 I CA -0.187 61.137 61.300 0.040 0.000 1.381 82 I CB 1.279 39.334 38.000 0.092 0.000 1.409 82 I HN 0.813 nan 8.210 nan 0.000 0.523 83 D N 5.431 125.810 120.400 -0.034 0.000 2.278 83 D HA 0.065 4.705 4.640 0.000 0.000 0.228 83 D C 0.166 176.420 176.300 -0.077 0.000 1.020 83 D CA 1.419 55.390 54.000 -0.048 0.000 0.922 83 D CB 0.484 41.263 40.800 -0.033 0.000 1.051 83 D HN 0.389 nan 8.370 nan 0.000 0.452 84 K N -0.450 119.904 120.400 -0.078 0.000 2.385 84 K HA 0.579 4.899 4.320 0.000 0.000 0.248 84 K C -1.056 175.469 176.600 -0.125 0.000 0.955 84 K CA -0.709 55.521 56.287 -0.095 0.000 0.816 84 K CB 2.674 35.130 32.500 -0.074 0.000 1.250 84 K HN 0.032 nan 8.250 nan 0.000 0.434 85 L N 1.455 122.581 121.223 -0.162 0.000 2.341 85 L HA 0.438 4.778 4.340 0.000 0.000 0.278 85 L C -0.714 176.056 176.870 -0.167 0.000 1.005 85 L CA -1.019 53.689 54.840 -0.221 0.000 0.818 85 L CB 1.842 43.629 42.059 -0.454 0.000 1.259 85 L HN 0.681 nan 8.230 nan 0.000 0.418 86 c N 5.375 123.861 118.600 -0.190 0.000 2.325 86 c HA 0.719 5.289 4.570 0.000 0.000 0.347 86 c C 0.164 174.079 174.090 -0.292 0.000 1.263 86 c CA -0.453 55.746 56.329 -0.217 0.000 1.806 86 c CB -0.061 42.296 42.510 -0.256 0.000 2.405 86 c HN 0.604 nan 8.230 nan 0.000 0.537 87 V N 4.927 124.718 119.914 -0.204 0.000 2.823 87 V HA 0.678 4.798 4.120 0.000 0.000 0.312 87 V C -0.736 175.288 176.094 -0.116 0.000 1.072 87 V CA -0.897 61.328 62.300 -0.125 0.000 0.937 87 V CB 1.620 33.508 31.823 0.108 0.000 1.013 87 V HN 0.917 nan 8.190 nan 0.000 0.430 88 W N 3.741 125.089 121.300 0.080 0.000 2.311 88 W HA 0.310 4.968 4.660 -0.003 0.000 0.310 88 W C 0.589 177.178 176.519 0.117 0.000 1.274 88 W CA -0.041 57.352 57.345 0.079 0.000 1.215 88 W CB 1.179 30.667 29.460 0.047 0.000 1.227 88 W HN 1.023 nan 8.180 nan 0.000 0.523 89 N N 1.118 120.005 118.700 0.312 0.000 2.270 89 N HA -0.148 4.592 4.740 0.000 0.000 0.198 89 N C 0.395 176.018 175.510 0.187 0.000 1.117 89 N CA 0.105 53.301 53.050 0.243 0.000 0.845 89 N CB -0.453 38.160 38.487 0.211 0.000 0.980 89 N HN 0.258 nan 8.380 nan 0.000 0.486 90 N N 0.260 119.075 118.700 0.192 0.000 2.276 90 N HA 0.040 4.780 4.740 0.000 0.000 0.212 90 N C -0.573 174.989 175.510 0.086 0.000 1.127 90 N CA 0.030 53.150 53.050 0.116 0.000 0.834 90 N CB 0.284 38.826 38.487 0.092 0.000 1.014 90 N HN -0.004 nan 8.380 nan 0.000 0.491 91 K N -0.151 120.318 120.400 0.115 0.000 2.435 91 K HA 0.454 4.774 4.320 0.000 0.000 0.251 91 K C -0.963 175.685 176.600 0.080 0.000 0.954 91 K CA -0.392 55.945 56.287 0.083 0.000 0.820 91 K CB 2.016 34.575 32.500 0.097 0.000 1.292 91 K HN -0.063 nan 8.250 nan 0.000 0.436 92 T N 2.900 117.481 114.554 0.045 0.000 2.847 92 T HA 0.400 4.750 4.350 0.000 0.000 0.291 92 T C -2.368 172.336 174.700 0.007 0.000 0.998 92 T CA -1.330 60.783 62.100 0.021 0.000 0.967 92 T CB 1.499 70.371 68.868 0.007 0.000 0.954 92 T HN 0.252 nan 8.240 nan 0.000 0.441 93 P HA 0.139 nan 4.420 nan 0.000 0.269 93 P C 0.164 177.498 177.300 0.056 0.000 1.217 93 P CA -0.425 62.659 63.100 -0.027 0.000 0.783 93 P CB 0.378 32.040 31.700 -0.064 0.000 0.898 94 N N -0.390 118.355 118.700 0.074 0.000 2.345 94 N HA 0.091 4.831 4.740 0.000 0.000 0.243 94 N C -0.027 175.680 175.510 0.328 0.000 1.246 94 N CA 0.274 53.469 53.050 0.242 0.000 0.863 94 N CB 0.195 38.891 38.487 0.347 0.000 1.096 94 N HN 0.312 nan 8.380 nan 0.000 0.446 95 S N 2.234 118.140 115.700 0.343 0.000 2.437 95 S HA 0.347 4.817 4.470 0.000 0.000 0.305 95 S C -0.184 174.630 174.600 0.356 0.000 1.109 95 S CA -0.867 57.550 58.200 0.362 0.000 1.099 95 S CB 0.326 63.762 63.200 0.393 0.000 1.004 95 S HN 0.337 nan 8.310 nan 0.000 0.475 96 I N 4.908 125.619 120.570 0.234 0.000 2.517 96 I HA 0.177 4.347 4.170 0.000 0.000 0.285 96 I C 1.223 177.357 176.117 0.029 0.000 1.106 96 I CA -0.167 61.167 61.300 0.058 0.000 1.402 96 I CB 0.989 39.008 38.000 0.031 0.000 1.399 96 I HN 0.879 nan 8.210 nan 0.000 0.535 97 A N 5.526 128.148 122.820 -0.330 0.000 2.035 97 A HA 0.690 5.011 4.320 0.000 0.000 0.208 97 A C 0.855 178.253 177.584 -0.309 0.000 1.206 97 A CA 0.762 52.438 52.037 -0.600 0.000 0.773 97 A CB 0.269 18.376 19.000 -1.488 0.000 0.878 97 A HN 0.750 nan 8.150 nan 0.000 0.469 98 A N -1.144 121.522 122.820 -0.255 0.000 2.612 98 A HA 0.687 5.007 4.320 0.000 0.000 0.293 98 A C -1.329 176.179 177.584 -0.127 0.000 1.075 98 A CA -0.253 51.690 52.037 -0.157 0.000 0.680 98 A CB 0.694 19.599 19.000 -0.158 0.000 1.279 98 A HN 0.669 nan 8.150 nan 0.000 0.411 99 I N 0.871 121.393 120.570 -0.080 0.000 2.686 99 I HA 0.708 4.878 4.170 0.000 0.000 0.295 99 I C -0.348 175.742 176.117 -0.045 0.000 1.114 99 I CA -0.281 60.981 61.300 -0.062 0.000 1.038 99 I CB 2.296 40.280 38.000 -0.027 0.000 1.238 99 I HN 0.953 nan 8.210 nan 0.000 0.420 100 S N 6.661 122.335 115.700 -0.044 0.000 2.570 100 S HA 0.839 5.309 4.470 0.000 0.000 0.286 100 S C -0.901 173.687 174.600 -0.020 0.000 1.099 100 S CA -0.858 57.324 58.200 -0.030 0.000 0.913 100 S CB 2.111 65.289 63.200 -0.035 0.000 1.085 100 S HN 0.611 nan 8.310 nan 0.000 0.480 101 M N 1.951 121.545 119.600 -0.011 0.000 2.386 101 M HA 0.526 5.006 4.480 0.000 0.000 0.293 101 M C -1.057 175.239 176.300 -0.007 0.000 1.120 101 M CA -0.474 54.823 55.300 -0.004 0.000 0.909 101 M CB 2.807 35.410 32.600 0.006 0.000 1.661 101 M HN 0.921 nan 8.290 nan 0.000 0.452 102 K N 0.838 121.234 120.400 -0.007 0.000 2.435 102 K HA 0.753 5.073 4.320 0.000 0.000 0.251 102 K C -1.409 175.188 176.600 -0.005 0.000 0.954 102 K CA -0.921 55.362 56.287 -0.007 0.000 0.820 102 K CB 2.273 34.767 32.500 -0.010 0.000 1.292 102 K HN 0.552 nan 8.250 nan 0.000 0.436 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667