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 2dys_1_S DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 S N -1.463 114.237 115.700 0.000 0.000 2.588 2 S HA 0.862 5.332 4.470 -0.000 0.000 0.269 2 S C -0.174 174.426 174.600 0.000 0.000 1.157 2 S CA 0.424 58.624 58.200 0.000 0.000 0.824 2 S CB 1.222 64.423 63.200 0.000 0.000 1.126 2 S HN 2.099 nan 8.310 nan 0.000 0.464 3 G N -0.480 108.320 108.800 0.000 0.000 2.428 3 G HA2 0.715 4.675 3.960 -0.000 0.000 0.305 3 G HA3 0.715 4.675 3.960 -0.000 0.000 0.305 3 G C -0.260 174.640 174.900 0.000 0.000 1.260 3 G CA 0.026 45.127 45.100 0.000 0.000 0.853 3 G HN 1.524 nan 8.290 nan 0.000 0.480 4 G N -2.707 106.093 108.800 0.000 0.000 3.259 4 G HA2 0.657 4.617 3.960 -0.000 0.000 0.178 4 G HA3 0.657 4.617 3.960 -0.000 0.000 0.178 4 G C 0.877 175.777 174.900 0.000 0.000 1.129 4 G CA 0.780 45.880 45.100 0.000 0.000 0.816 4 G HN 2.366 nan 8.290 nan 0.000 0.634 5 G N -2.131 106.669 108.800 0.000 0.000 2.159 5 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.227 5 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.227 5 G C -0.075 174.825 174.900 -0.000 0.000 0.986 5 G CA 0.329 45.429 45.100 -0.000 0.000 0.651 5 G HN 1.349 nan 8.290 nan 0.000 0.523 6 V N 3.246 123.160 119.914 -0.000 0.000 2.384 6 V HA 0.546 4.666 4.120 -0.000 0.000 0.287 6 V C -0.822 175.271 176.094 -0.001 0.000 1.020 6 V CA -1.363 60.937 62.300 -0.001 0.000 0.850 6 V CB 1.537 33.360 31.823 -0.001 0.000 0.987 6 V HN 0.329 nan 8.190 nan 0.000 0.436 7 P HA 0.193 nan 4.420 nan 0.000 0.270 7 P C -0.164 177.136 177.300 -0.001 0.000 1.227 7 P CA 0.010 63.110 63.100 -0.001 0.000 0.788 7 P CB 0.533 32.232 31.700 -0.001 0.000 0.926 8 T N -2.751 111.803 114.554 -0.000 0.000 2.948 8 T HA 0.237 4.587 4.350 -0.000 0.000 0.285 8 T C 0.798 175.498 174.700 -0.000 0.000 1.019 8 T CA -0.584 61.516 62.100 0.000 0.000 1.013 8 T CB 1.144 70.013 68.868 0.001 0.000 1.117 8 T HN 0.175 nan 8.240 nan 0.000 0.533 9 D N 0.059 120.458 120.400 -0.001 0.000 2.117 9 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 9 D C 1.858 178.158 176.300 0.000 0.000 0.982 9 D CA 1.352 55.351 54.000 -0.001 0.000 0.828 9 D CB -0.225 40.574 40.800 -0.002 0.000 0.967 9 D HN 0.847 nan 8.370 nan 0.000 0.464 10 E N 1.228 121.430 120.200 0.002 0.000 2.118 10 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 10 E C 1.600 178.202 176.600 0.004 0.000 0.992 10 E CA 1.374 57.776 56.400 0.005 0.000 0.804 10 E CB 0.003 29.707 29.700 0.006 0.000 0.741 10 E HN 0.346 nan 8.360 nan 0.000 0.458 11 E N -0.687 119.515 120.200 0.003 0.000 2.190 11 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 11 E C 1.843 178.444 176.600 0.001 0.000 0.978 11 E CA 0.814 57.215 56.400 0.003 0.000 0.839 11 E CB 0.091 29.792 29.700 0.002 0.000 0.787 11 E HN 0.277 nan 8.360 nan 0.000 0.473 12 Q N 0.129 119.929 119.800 -0.000 0.000 2.280 12 Q HA 0.243 4.583 4.340 -0.000 0.000 0.244 12 Q C -0.036 175.961 176.000 -0.004 0.000 0.847 12 Q CA -0.113 55.688 55.803 -0.002 0.000 0.945 12 Q CB 0.793 29.530 28.738 -0.003 0.000 1.115 12 Q HN 0.105 nan 8.270 nan 0.000 0.513 13 A N 0.652 123.469 122.820 -0.005 0.000 2.511 13 A HA 0.313 4.633 4.320 -0.000 0.000 0.242 13 A C 0.157 177.735 177.584 -0.009 0.000 1.069 13 A CA 0.633 52.665 52.037 -0.009 0.000 0.763 13 A CB 0.596 19.591 19.000 -0.009 0.000 1.001 13 A HN 0.265 nan 8.150 nan 0.000 0.498 14 T N 0.663 115.208 114.554 -0.014 0.000 2.693 14 T HA 0.666 5.016 4.350 -0.000 0.000 0.278 14 T C 0.960 175.646 174.700 -0.024 0.000 0.994 14 T CA 1.040 63.131 62.100 -0.014 0.000 1.033 14 T CB 0.530 69.391 68.868 -0.011 0.000 1.342 14 T HN 2.478 nan 8.240 nan 0.000 0.538 15 G N 0.999 109.785 108.800 -0.023 0.000 2.578 15 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.313 15 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.313 15 G C 0.900 175.763 174.900 -0.061 0.000 1.324 15 G CA 0.638 45.716 45.100 -0.037 0.000 0.955 15 G HN 0.975 nan 8.290 nan 0.000 0.541 16 L N 0.964 122.125 121.223 -0.105 0.000 2.127 16 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 16 L C 2.682 179.449 176.870 -0.173 0.000 1.089 16 L CA 3.007 57.727 54.840 -0.199 0.000 0.757 16 L CB -0.850 41.046 42.059 -0.271 0.000 0.899 16 L HN 0.836 nan 8.230 nan 0.000 0.434 17 E N -0.641 119.493 120.200 -0.109 0.000 2.085 17 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 17 E C 2.413 178.983 176.600 -0.051 0.000 0.994 17 E CA 1.368 57.722 56.400 -0.077 0.000 0.801 17 E CB -0.144 29.525 29.700 -0.052 0.000 0.743 17 E HN 0.496 nan 8.360 nan 0.000 0.453 18 R N 0.399 120.876 120.500 -0.038 0.000 2.066 18 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 18 R C 2.225 178.526 176.300 0.001 0.000 1.131 18 R CA 1.767 57.859 56.100 -0.014 0.000 0.955 18 R CB -0.039 30.257 30.300 -0.007 0.000 0.851 18 R HN 0.232 nan 8.270 nan 0.000 0.432 19 E N -0.267 119.931 120.200 -0.003 0.000 2.058 19 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 19 E C 1.992 178.640 176.600 0.081 0.000 0.997 19 E CA 1.731 58.162 56.400 0.052 0.000 0.801 19 E CB -0.041 29.710 29.700 0.086 0.000 0.746 19 E HN 0.175 nan 8.360 nan 0.000 0.450 20 V N 1.568 121.497 119.914 0.025 0.000 2.332 20 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 20 V C 2.380 178.504 176.094 0.050 0.000 1.055 20 V CA 1.928 64.264 62.300 0.061 0.000 1.038 20 V CB -0.428 31.385 31.823 -0.017 0.000 0.651 20 V HN 0.352 nan 8.190 nan 0.000 0.450 21 M N -0.690 118.923 119.600 0.022 0.000 2.099 21 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 21 M C 2.094 178.412 176.300 0.029 0.000 1.067 21 M CA 1.989 57.301 55.300 0.020 0.000 1.124 21 M CB -0.113 32.492 32.600 0.008 0.000 1.353 21 M HN 0.262 nan 8.290 nan 0.000 0.410 22 L N -0.017 121.227 121.223 0.035 0.000 2.027 22 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 22 L C 2.820 179.716 176.870 0.044 0.000 1.074 22 L CA 1.093 55.955 54.840 0.038 0.000 0.745 22 L CB -1.120 40.964 42.059 0.041 0.000 0.898 22 L HN 0.387 nan 8.230 nan 0.000 0.433 23 A N 0.389 123.244 122.820 0.058 0.000 1.883 23 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 23 A C 2.555 180.166 177.584 0.046 0.000 1.186 23 A CA 2.000 54.071 52.037 0.056 0.000 0.624 23 A CB -0.883 18.168 19.000 0.085 0.000 0.822 23 A HN 0.405 nan 8.150 nan 0.000 0.444 24 A N -0.312 122.537 122.820 0.048 0.000 1.948 24 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 24 A C 2.244 179.845 177.584 0.029 0.000 1.177 24 A CA 1.999 54.058 52.037 0.037 0.000 0.636 24 A CB -0.541 18.480 19.000 0.034 0.000 0.815 24 A HN 0.624 nan 8.150 nan 0.000 0.449 25 R N -0.028 120.489 120.500 0.028 0.000 2.081 25 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 25 R C 1.701 178.015 176.300 0.024 0.000 1.131 25 R CA 1.829 57.943 56.100 0.024 0.000 0.960 25 R CB -0.227 30.087 30.300 0.024 0.000 0.856 25 R HN 0.482 nan 8.270 nan 0.000 0.436 26 K N -0.955 119.462 120.400 0.028 0.000 2.486 26 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 26 K C 0.685 177.300 176.600 0.024 0.000 1.033 26 K CA 0.615 56.919 56.287 0.028 0.000 1.004 26 K CB 0.457 32.978 32.500 0.035 0.000 0.798 26 K HN 0.520 nan 8.250 nan 0.000 0.495 27 G N 1.655 110.469 108.800 0.023 0.000 2.132 27 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.228 27 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.228 27 G C -0.303 174.608 174.900 0.019 0.000 1.000 27 G CA -0.104 45.008 45.100 0.020 0.000 0.693 27 G HN 0.318 nan 8.290 nan 0.000 0.515 28 Q N -0.738 119.075 119.800 0.021 0.000 2.240 28 Q HA 0.632 4.972 4.340 -0.000 0.000 0.260 28 Q C -0.607 175.402 176.000 0.015 0.000 1.018 28 Q CA -0.624 55.187 55.803 0.013 0.000 0.898 28 Q CB 1.493 30.235 28.738 0.007 0.000 1.301 28 Q HN 0.128 nan 8.270 nan 0.000 0.469 29 D N 0.164 120.563 120.400 -0.001 0.000 2.968 29 D HA 0.187 4.827 4.640 -0.000 0.000 0.301 29 D C -1.984 174.287 176.300 -0.049 0.000 1.226 29 D CA -1.419 52.583 54.000 0.004 0.000 0.746 29 D CB 0.734 41.541 40.800 0.013 0.000 1.278 29 D HN 0.256 nan 8.370 nan 0.000 0.544 30 P HA -0.081 nan 4.420 nan 0.000 0.226 30 P C 0.364 177.328 177.300 -0.560 0.000 1.153 30 P CA 0.610 63.500 63.100 -0.350 0.000 0.777 30 P CB 0.051 31.470 31.700 -0.469 0.000 0.794 31 Y N -0.061 120.234 120.300 -0.009 0.000 2.681 31 Y HA 0.252 4.802 4.550 -0.000 0.000 0.267 31 Y C 0.721 176.615 175.900 -0.010 0.000 1.166 31 Y CA -0.572 57.522 58.100 -0.010 0.000 1.209 31 Y CB -0.564 37.890 38.460 -0.011 0.000 1.161 31 Y HN -0.102 nan 8.280 nan 0.000 0.534 32 N N 0.756 119.484 118.700 0.047 0.000 2.716 32 N HA -0.261 4.479 4.740 -0.000 0.000 0.250 32 N C 0.794 176.332 175.510 0.047 0.000 1.033 32 N CA 0.966 54.035 53.050 0.033 0.000 0.727 32 N CB -1.157 37.341 38.487 0.018 0.000 0.950 32 N HN 0.526 nan 8.380 nan 0.000 0.541 33 I N -0.202 120.404 120.570 0.060 0.000 2.617 33 I HA -0.070 4.100 4.170 -0.000 0.000 0.256 33 I C 1.142 177.277 176.117 0.030 0.000 1.167 33 I CA 0.933 62.262 61.300 0.048 0.000 1.469 33 I CB 0.137 38.171 38.000 0.056 0.000 1.098 33 I HN 0.133 nan 8.210 nan 0.000 0.436 34 L N 0.183 121.422 121.223 0.026 0.000 2.352 34 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 34 L C 0.091 176.969 176.870 0.013 0.000 1.034 34 L CA -0.885 53.966 54.840 0.018 0.000 0.806 34 L CB 1.121 43.190 42.059 0.017 0.000 1.244 34 L HN -0.113 nan 8.230 nan 0.000 0.447 35 A N 2.148 124.974 122.820 0.011 0.000 2.289 35 A HA 0.648 4.968 4.320 -0.000 0.000 0.298 35 A C -2.190 175.400 177.584 0.010 0.000 1.208 35 A CA -1.278 50.764 52.037 0.008 0.000 0.845 35 A CB -0.240 18.763 19.000 0.005 0.000 1.125 35 A HN 0.500 nan 8.150 nan 0.000 0.517 36 P HA 0.264 nan 4.420 nan 0.000 0.271 36 P C -0.756 176.557 177.300 0.021 0.000 1.216 36 P CA -0.285 62.826 63.100 0.018 0.000 0.771 36 P CB 0.709 32.423 31.700 0.024 0.000 0.864 37 K N 1.611 122.022 120.400 0.018 0.000 2.249 37 K HA 0.509 4.829 4.320 -0.000 0.000 0.280 37 K C 0.291 176.903 176.600 0.019 0.000 1.033 37 K CA -0.259 56.038 56.287 0.015 0.000 0.946 37 K CB 0.462 32.968 32.500 0.010 0.000 1.005 37 K HN 0.557 nan 8.250 nan 0.000 0.469 38 A N 2.092 124.922 122.820 0.016 0.000 2.322 38 A HA 0.413 4.733 4.320 -0.000 0.000 0.269 38 A C 0.538 178.119 177.584 -0.006 0.000 1.094 38 A CA -0.244 51.799 52.037 0.010 0.000 0.807 38 A CB -0.082 18.923 19.000 0.009 0.000 1.047 38 A HN 0.840 nan 8.150 nan 0.000 0.487 39 T N -1.057 113.485 114.554 -0.021 0.000 2.914 39 T HA 0.311 4.661 4.350 -0.000 0.000 0.313 39 T C 1.421 176.101 174.700 -0.034 0.000 1.137 39 T CA 0.334 62.419 62.100 -0.025 0.000 0.946 39 T CB -0.038 68.811 68.868 -0.031 0.000 1.558 39 T HN 1.166 nan 8.240 nan 0.000 0.565 40 S N -1.145 114.535 115.700 -0.033 0.000 2.522 40 S HA 0.262 4.732 4.470 -0.000 0.000 0.227 40 S C 1.995 176.574 174.600 -0.036 0.000 0.986 40 S CA 0.454 58.636 58.200 -0.029 0.000 0.929 40 S CB -1.177 62.008 63.200 -0.024 0.000 0.769 40 S HN 2.000 nan 8.310 nan 0.000 0.529 41 G N 1.711 110.475 108.800 -0.059 0.000 2.175 41 G HA2 -0.326 3.635 3.960 -0.000 0.000 0.265 41 G HA3 -0.326 3.635 3.960 -0.000 0.000 0.265 41 G C 0.327 175.263 174.900 0.061 0.000 0.979 41 G CA 0.754 45.810 45.100 -0.074 0.000 0.663 41 G HN 1.170 nan 8.290 nan 0.000 0.533 42 T N -2.694 111.864 114.554 0.005 0.000 2.726 42 T HA 0.465 4.815 4.350 -0.000 0.000 0.294 42 T C 1.445 175.923 174.700 -0.371 0.000 1.013 42 T CA 0.621 62.694 62.100 -0.046 0.000 0.996 42 T CB 1.375 70.201 68.868 -0.070 0.000 1.016 42 T HN 0.267 nan 8.240 nan 0.000 0.529 43 K N 0.071 120.069 120.400 -0.669 0.000 2.097 43 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 43 K C 1.954 178.345 176.600 -0.348 0.000 1.049 43 K CA 1.676 57.466 56.287 -0.828 0.000 0.933 43 K CB -0.135 32.083 32.500 -0.470 0.000 0.717 43 K HN 0.678 nan 8.250 nan 0.000 0.442 44 E N 0.343 120.416 120.200 -0.212 0.000 2.112 44 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 44 E C 0.160 176.707 176.600 -0.088 0.000 0.979 44 E CA 0.916 57.246 56.400 -0.116 0.000 0.814 44 E CB 0.173 29.825 29.700 -0.081 0.000 0.762 44 E HN 0.195 nan 8.360 nan 0.000 0.460 45 D N 0.558 120.903 120.400 -0.091 0.000 2.634 45 D HA 0.123 4.763 4.640 -0.000 0.000 0.318 45 D C -2.613 173.652 176.300 -0.058 0.000 1.226 45 D CA -2.672 51.293 54.000 -0.058 0.000 0.899 45 D CB 0.448 41.222 40.800 -0.043 0.000 1.025 45 D HN -0.097 nan 8.370 nan 0.000 0.501 46 P HA 0.094 nan 4.420 nan 0.000 0.272 46 P C -0.221 177.058 177.300 -0.035 0.000 1.230 46 P CA -0.465 62.616 63.100 -0.031 0.000 0.788 46 P CB 0.882 32.591 31.700 0.015 0.000 0.949 47 N N 1.473 120.119 118.700 -0.091 0.000 2.470 47 N HA 0.125 4.865 4.740 -0.000 0.000 0.268 47 N C -0.340 175.220 175.510 0.084 0.000 1.136 47 N CA -0.159 52.873 53.050 -0.031 0.000 0.961 47 N CB 0.179 38.603 38.487 -0.105 0.000 1.067 47 N HN 0.294 nan 8.380 nan 0.000 0.468 48 L N 3.215 124.483 121.223 0.075 0.000 2.278 48 L HA 0.271 4.611 4.340 -0.000 0.000 0.287 48 L C 0.147 177.075 176.870 0.098 0.000 1.072 48 L CA -0.437 54.453 54.840 0.084 0.000 0.819 48 L CB 0.543 42.633 42.059 0.053 0.000 1.176 48 L HN 0.155 nan 8.230 nan 0.000 0.435 49 V N 6.708 126.690 119.914 0.114 0.000 2.304 49 V HA 0.290 4.410 4.120 -0.000 0.000 0.269 49 V C -1.982 174.144 176.094 0.054 0.000 1.036 49 V CA -1.609 60.743 62.300 0.087 0.000 0.840 49 V CB 1.342 33.224 31.823 0.097 0.000 1.036 49 V HN 0.611 nan 8.190 nan 0.000 0.466 50 P HA 0.285 nan 4.420 nan 0.000 0.271 50 P C -0.299 177.006 177.300 0.008 0.000 1.218 50 P CA 0.342 63.455 63.100 0.021 0.000 0.780 50 P CB 0.911 32.614 31.700 0.006 0.000 0.901 51 S N 1.239 116.944 115.700 0.009 0.000 2.596 51 S HA 0.516 4.986 4.470 -0.000 0.000 0.270 51 S C 0.165 174.737 174.600 -0.045 0.000 1.155 51 S CA -0.744 57.447 58.200 -0.015 0.000 0.827 51 S CB 0.572 63.776 63.200 0.006 0.000 1.130 51 S HN 0.409 nan 8.310 nan 0.000 0.467 52 I N 0.125 120.608 120.570 -0.146 0.000 4.082 52 I HA 0.409 4.579 4.170 -0.000 0.000 0.337 52 I C 0.321 176.170 176.117 -0.446 0.000 1.352 52 I CA -0.224 60.811 61.300 -0.442 0.000 1.097 52 I CB 0.211 37.873 38.000 -0.564 0.000 1.048 52 I HN 0.517 nan 8.210 nan 0.000 0.393 53 T N -1.055 113.405 114.554 -0.158 0.000 2.604 53 T HA 0.295 4.645 4.350 -0.000 0.000 0.267 53 T C 0.612 175.314 174.700 0.005 0.000 0.923 53 T CA -0.259 61.800 62.100 -0.068 0.000 1.077 53 T CB 0.662 69.508 68.868 -0.036 0.000 1.392 53 T HN 0.304 nan 8.240 nan 0.000 0.531 54 N N 0.686 119.401 118.700 0.025 0.000 2.270 54 N HA 0.105 4.845 4.740 -0.000 0.000 0.198 54 N C -0.157 175.397 175.510 0.073 0.000 1.117 54 N CA -0.512 52.573 53.050 0.059 0.000 0.845 54 N CB 0.194 38.720 38.487 0.065 0.000 0.980 54 N HN 0.664 nan 8.380 nan 0.000 0.486 55 K N -0.132 120.298 120.400 0.051 0.000 2.562 55 K HA 0.423 4.743 4.320 -0.000 0.000 0.267 55 K C -1.712 175.021 176.600 0.221 0.000 0.938 55 K CA -0.971 55.352 56.287 0.059 0.000 0.840 55 K CB 2.228 34.613 32.500 -0.192 0.000 1.390 55 K HN -0.068 nan 8.250 nan 0.000 0.428 56 R N 2.912 123.538 120.500 0.210 0.000 2.548 56 R HA 0.395 4.735 4.340 -0.000 0.000 0.280 56 R C -0.965 175.244 176.300 -0.152 0.000 1.061 56 R CA -0.705 55.435 56.100 0.067 0.000 0.915 56 R CB 1.466 31.758 30.300 -0.013 0.000 1.210 56 R HN 0.757 nan 8.270 nan 0.000 0.442 57 I N 4.376 124.640 120.570 -0.510 0.000 2.598 57 I HA 0.076 4.246 4.170 -0.000 0.000 0.284 57 I C -0.011 175.828 176.117 -0.463 0.000 1.140 57 I CA -0.092 60.786 61.300 -0.704 0.000 1.420 57 I CB 1.049 38.514 38.000 -0.893 0.000 1.387 57 I HN 0.238 nan 8.210 nan 0.000 0.553 58 V N 5.454 124.969 119.914 -0.665 0.000 2.547 58 V HA 0.625 4.745 4.120 -0.000 0.000 0.299 58 V C 0.517 176.155 176.094 -0.759 0.000 1.040 58 V CA -0.497 61.316 62.300 -0.812 0.000 0.913 58 V CB 1.832 32.827 31.823 -1.380 0.000 0.992 58 V HN 0.904 nan 8.190 nan 0.000 0.449 59 G N 1.809 110.228 108.800 -0.635 0.000 2.487 59 G HA2 0.494 4.454 3.960 -0.000 0.000 0.314 59 G HA3 0.494 4.454 3.960 -0.000 0.000 0.314 59 G C -0.987 173.517 174.900 -0.659 0.000 1.267 59 G CA -0.328 44.203 45.100 -0.948 0.000 0.937 59 G HN 0.818 nan 8.290 nan 0.000 0.481 60 C N 4.592 123.577 119.300 -0.526 0.000 2.281 60 C HA 0.604 5.064 4.460 -0.000 0.000 0.323 60 C C 0.327 175.200 174.990 -0.195 0.000 1.270 60 C CA -0.853 58.044 59.018 -0.202 0.000 1.559 60 C CB -0.852 26.930 27.740 0.071 0.000 2.239 60 C HN 0.605 nan 8.230 nan 0.000 0.488 61 I N 7.846 128.336 120.570 -0.133 0.000 2.257 61 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 61 I C 1.457 177.550 176.117 -0.039 0.000 1.137 61 I CA -0.374 60.862 61.300 -0.106 0.000 1.255 61 I CB 0.103 38.047 38.000 -0.093 0.000 1.485 61 I HN 0.800 nan 8.210 nan 0.000 0.534 62 C N 2.755 122.039 119.300 -0.026 0.000 2.318 62 C HA -0.214 4.246 4.460 -0.000 0.000 0.272 62 C C 1.262 176.250 174.990 -0.005 0.000 1.156 62 C CA 1.010 60.028 59.018 0.000 0.000 1.783 62 C CB -1.128 26.610 27.740 -0.004 0.000 2.023 62 C HN 0.614 nan 8.230 nan 0.000 0.437 63 E N -0.324 119.868 120.200 -0.013 0.000 2.227 63 E HA 0.351 4.701 4.350 -0.000 0.000 0.268 63 E C -0.570 176.022 176.600 -0.014 0.000 0.907 63 E CA -0.468 55.925 56.400 -0.011 0.000 0.786 63 E CB 1.177 30.872 29.700 -0.009 0.000 1.191 63 E HN 0.382 nan 8.360 nan 0.000 0.411 64 E N 1.388 121.582 120.200 -0.011 0.000 2.442 64 E HA -0.128 4.222 4.350 -0.000 0.000 0.262 64 E C -0.642 175.951 176.600 -0.011 0.000 1.004 64 E CA 0.354 56.747 56.400 -0.011 0.000 0.928 64 E CB 0.234 29.930 29.700 -0.007 0.000 0.937 64 E HN 0.430 nan 8.360 nan 0.000 0.446 65 D N 1.203 121.595 120.400 -0.012 0.000 3.090 65 D HA -0.187 4.453 4.640 -0.000 0.000 0.215 65 D C -0.889 175.404 176.300 -0.011 0.000 1.140 65 D CA 0.749 54.743 54.000 -0.010 0.000 0.937 65 D CB -1.406 39.391 40.800 -0.006 0.000 1.108 65 D HN 0.399 nan 8.370 nan 0.000 0.420 66 N N -0.479 118.211 118.700 -0.017 0.000 2.525 66 N HA 0.286 5.026 4.740 -0.000 0.000 0.271 66 N C 1.255 176.754 175.510 -0.020 0.000 1.194 66 N CA 0.545 53.583 53.050 -0.019 0.000 0.964 66 N CB 1.068 39.537 38.487 -0.029 0.000 1.126 66 N HN 0.097 nan 8.380 nan 0.000 0.452 67 S N -1.044 114.649 115.700 -0.012 0.000 2.492 67 S HA 0.083 4.553 4.470 -0.000 0.000 0.218 67 S C 0.499 175.097 174.600 -0.003 0.000 1.016 67 S CA 0.013 58.211 58.200 -0.004 0.000 0.916 67 S CB -0.050 63.153 63.200 0.005 0.000 0.791 67 S HN 0.440 nan 8.310 nan 0.000 0.513 68 T N 2.924 117.471 114.554 -0.012 0.000 2.817 68 T HA 0.581 4.931 4.350 -0.000 0.000 0.293 68 T C -0.506 174.148 174.700 -0.077 0.000 0.964 68 T CA -0.417 61.674 62.100 -0.014 0.000 1.085 68 T CB 1.579 70.444 68.868 -0.005 0.000 0.921 68 T HN 0.088 nan 8.240 nan 0.000 0.502 69 V N 4.689 124.528 119.914 -0.125 0.000 2.459 69 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 69 V C -0.079 175.706 176.094 -0.515 0.000 1.029 69 V CA -1.045 61.020 62.300 -0.391 0.000 0.874 69 V CB 1.536 32.985 31.823 -0.624 0.000 0.985 69 V HN 0.729 nan 8.190 nan 0.000 0.438 70 I N 3.835 124.136 120.570 -0.448 0.000 2.312 70 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 70 I C -0.502 175.412 176.117 -0.338 0.000 1.031 70 I CA -0.436 60.729 61.300 -0.225 0.000 1.293 70 I CB 0.593 38.583 38.000 -0.016 0.000 1.403 70 I HN 0.661 nan 8.210 nan 0.000 0.484 71 W N 8.451 129.773 121.300 0.037 0.000 2.520 71 W HA 0.630 5.290 4.660 -0.000 0.000 0.323 71 W C -0.349 176.198 176.519 0.048 0.000 1.062 71 W CA -0.620 56.666 57.345 -0.098 0.000 1.215 71 W CB 1.371 30.743 29.460 -0.145 0.000 1.340 71 W HN 0.375 nan 8.180 nan 0.000 0.516 72 F N -0.336 119.647 119.950 0.054 0.000 2.725 72 F HA 0.478 5.005 4.527 -0.000 0.000 0.309 72 F C -1.406 174.364 175.800 -0.051 0.000 1.132 72 F CA -2.476 55.537 58.000 0.021 0.000 0.957 72 F CB 0.488 39.519 39.000 0.052 0.000 1.286 72 F HN 0.266 nan 8.300 nan 0.000 0.440 73 W N 3.705 125.099 121.300 0.156 0.000 2.304 73 W HA 0.523 5.183 4.660 -0.000 0.000 0.313 73 W C -0.457 176.098 176.519 0.059 0.000 1.323 73 W CA -0.386 56.937 57.345 -0.038 0.000 1.223 73 W CB 1.326 30.702 29.460 -0.141 0.000 1.237 73 W HN 0.560 nan 8.180 nan 0.000 0.535 74 L N 6.038 127.373 121.223 0.187 0.000 2.255 74 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 74 L C -0.082 176.865 176.870 0.128 0.000 1.046 74 L CA -0.378 54.603 54.840 0.235 0.000 0.816 74 L CB -0.167 41.980 42.059 0.146 0.000 1.197 74 L HN 0.357 nan 8.230 nan 0.000 0.427 75 H N 3.359 122.567 119.070 0.230 0.000 2.505 75 H HA 0.213 4.769 4.556 -0.000 0.000 0.351 75 H C -0.368 175.032 175.328 0.121 0.000 1.151 75 H CA -0.585 55.553 56.048 0.149 0.000 1.339 75 H CB 1.328 31.153 29.762 0.106 0.000 1.483 75 H HN 0.547 nan 8.280 nan 0.000 0.558 76 K N 1.046 121.585 120.400 0.231 0.000 2.451 76 K HA 0.224 4.544 4.320 -0.000 0.000 0.280 76 K C 0.362 177.043 176.600 0.136 0.000 1.020 76 K CA 0.739 57.116 56.287 0.150 0.000 1.008 76 K CB 0.181 32.751 32.500 0.116 0.000 0.917 76 K HN 0.943 nan 8.250 nan 0.000 0.478 77 G N 2.764 111.631 108.800 0.112 0.000 2.225 77 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.203 77 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.203 77 G C -1.292 173.663 174.900 0.092 0.000 1.335 77 G CA -0.627 44.526 45.100 0.089 0.000 1.183 77 G HN 0.618 nan 8.290 nan 0.000 0.488 78 E N 1.136 121.386 120.200 0.083 0.000 2.414 78 E HA 0.557 4.907 4.350 -0.000 0.000 0.263 78 E C 0.926 177.597 176.600 0.119 0.000 1.000 78 E CA 0.748 57.199 56.400 0.084 0.000 0.914 78 E CB 0.758 30.498 29.700 0.067 0.000 0.948 78 E HN 1.389 nan 8.360 nan 0.000 0.444 79 A N 4.400 127.296 122.820 0.127 0.000 2.586 79 A HA 0.054 4.374 4.320 -0.000 0.000 0.231 79 A C -0.076 177.626 177.584 0.197 0.000 1.055 79 A CA 0.421 52.565 52.037 0.178 0.000 0.756 79 A CB 0.121 19.229 19.000 0.180 0.000 0.988 79 A HN 0.728 nan 8.150 nan 0.000 0.509 80 Q N 0.044 119.979 119.800 0.225 0.000 2.359 80 Q HA 0.595 4.935 4.340 -0.000 0.000 0.275 80 Q C -0.655 175.400 176.000 0.092 0.000 1.082 80 Q CA -0.676 55.219 55.803 0.153 0.000 0.849 80 Q CB 2.062 30.907 28.738 0.179 0.000 1.377 80 Q HN 0.793 nan 8.270 nan 0.000 0.452 81 R N -0.132 120.309 120.500 -0.097 0.000 2.711 81 R HA 0.468 4.808 4.340 -0.000 0.000 0.284 81 R C -0.798 175.331 176.300 -0.286 0.000 0.968 81 R CA -0.821 55.149 56.100 -0.215 0.000 0.924 81 R CB 1.407 31.483 30.300 -0.375 0.000 1.162 81 R HN 0.627 nan 8.270 nan 0.000 0.465 82 C N 3.774 122.996 119.300 -0.129 0.000 2.592 82 C HA 0.109 4.569 4.460 -0.000 0.000 0.408 82 C C -1.059 173.792 174.990 -0.230 0.000 1.436 82 C CA -1.332 57.575 59.018 -0.184 0.000 1.595 82 C CB -0.171 27.661 27.740 0.153 0.000 2.487 82 C HN 0.668 nan 8.230 nan 0.000 0.610 83 P HA -0.088 nan 4.420 nan 0.000 0.226 83 P C 1.388 178.636 177.300 -0.086 0.000 1.146 83 P CA 1.435 64.431 63.100 -0.172 0.000 0.773 83 P CB 0.180 31.793 31.700 -0.145 0.000 0.772 84 S N -1.393 114.271 115.700 -0.059 0.000 2.517 84 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 84 S C 1.767 176.350 174.600 -0.028 0.000 1.060 84 S CA 0.815 58.997 58.200 -0.030 0.000 0.937 84 S CB -0.757 62.436 63.200 -0.012 0.000 0.840 84 S HN 0.332 nan 8.310 nan 0.000 0.546 85 C N 0.281 119.568 119.300 -0.021 0.000 3.038 85 C HA 0.725 5.185 4.460 -0.000 0.000 0.279 85 C C 1.918 176.880 174.990 -0.047 0.000 1.276 85 C CA 0.087 59.092 59.018 -0.021 0.000 1.697 85 C CB -0.606 27.133 27.740 -0.001 0.000 2.032 85 C HN 0.877 nan 8.230 nan 0.000 0.636 86 G N 2.016 110.768 108.800 -0.079 0.000 2.196 86 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.268 86 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.268 86 G C 0.214 174.973 174.900 -0.235 0.000 0.975 86 G CA 1.091 46.099 45.100 -0.155 0.000 0.648 86 G HN 1.230 nan 8.290 nan 0.000 0.538 87 T N -1.216 113.260 114.554 -0.130 0.000 2.932 87 T HA 0.446 4.796 4.350 -0.000 0.000 0.312 87 T C 0.321 174.834 174.700 -0.312 0.000 1.071 87 T CA 0.161 62.157 62.100 -0.174 0.000 1.128 87 T CB 0.982 69.763 68.868 -0.145 0.000 0.984 87 T HN 0.406 nan 8.240 nan 0.000 0.549 88 H N 0.870 119.802 119.070 -0.231 0.000 2.525 88 H HA 0.505 5.061 4.556 -0.000 0.000 0.339 88 H C -0.953 174.131 175.328 -0.407 0.000 1.109 88 H CA -0.043 55.892 56.048 -0.187 0.000 1.352 88 H CB 0.518 30.224 29.762 -0.094 0.000 1.461 88 H HN 0.633 nan 8.280 nan 0.000 0.533 89 Y N 0.808 121.231 120.300 0.204 0.000 2.457 89 Y HA 0.345 4.895 4.550 -0.000 0.000 0.343 89 Y C -0.174 175.826 175.900 0.165 0.000 0.994 89 Y CA -0.920 57.285 58.100 0.176 0.000 1.031 89 Y CB 1.910 40.504 38.460 0.224 0.000 1.246 89 Y HN 0.449 nan 8.280 nan 0.000 0.449 90 K N 3.130 123.686 120.400 0.261 0.000 2.471 90 K HA 0.487 4.807 4.320 -0.000 0.000 0.252 90 K C -1.694 175.002 176.600 0.160 0.000 0.938 90 K CA -0.938 55.463 56.287 0.190 0.000 0.796 90 K CB 1.736 34.313 32.500 0.127 0.000 1.161 90 K HN 0.658 nan 8.250 nan 0.000 0.425 91 L N 4.619 125.932 121.223 0.149 0.000 2.416 91 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 91 L C -0.454 176.470 176.870 0.091 0.000 1.161 91 L CA 0.226 55.135 54.840 0.115 0.000 0.845 91 L CB 1.206 43.334 42.059 0.116 0.000 1.119 91 L HN 0.414 nan 8.230 nan 0.000 0.464 92 V N 4.212 124.170 119.914 0.075 0.000 2.320 92 V HA 0.500 4.620 4.120 -0.000 0.000 0.257 92 V C -2.259 173.872 176.094 0.062 0.000 0.996 92 V CA -1.618 60.720 62.300 0.064 0.000 0.928 92 V CB 0.020 31.876 31.823 0.056 0.000 1.169 92 V HN 0.684 nan 8.190 nan 0.000 0.475 93 P HA -0.108 nan 4.420 nan 0.000 0.271 93 P C 0.802 178.174 177.300 0.121 0.000 1.197 93 P CA 0.667 63.817 63.100 0.083 0.000 0.777 93 P CB 0.262 32.015 31.700 0.088 0.000 0.827 94 H N -0.061 119.020 119.070 0.018 0.000 2.233 94 H HA -0.382 4.174 4.556 -0.000 0.000 0.371 94 H C 1.365 176.695 175.328 0.003 0.000 2.359 94 H CA 1.478 57.531 56.048 0.009 0.000 1.277 94 H CB -0.022 29.748 29.762 0.014 0.000 1.494 94 H HN 0.629 nan 8.280 nan 0.000 0.489 95 Q N -1.821 118.091 119.800 0.186 0.000 2.320 95 Q HA -0.225 4.115 4.340 -0.000 0.000 0.256 95 Q C 1.119 177.163 176.000 0.074 0.000 1.615 95 Q CA 2.325 58.121 55.803 -0.011 0.000 0.926 95 Q CB -1.478 27.275 28.738 0.026 0.000 2.254 95 Q HN 0.835 nan 8.270 nan 0.000 0.430 96 L N -1.793 119.435 121.223 0.010 0.000 3.604 96 L HA -0.295 4.045 4.340 -0.000 0.000 0.053 96 L C -0.094 176.663 176.870 -0.188 0.000 4.343 96 L CA 2.577 57.358 54.840 -0.098 0.000 0.628 96 L CB -1.742 40.262 42.059 -0.092 0.000 3.503 96 L HN 1.138 nan 8.230 nan 0.000 0.843 97 A N 0.231 122.991 122.820 -0.101 0.000 2.343 97 A HA 0.496 4.816 4.320 -0.000 0.000 0.305 97 A C 0.043 177.594 177.584 -0.055 0.000 1.308 97 A CA 0.116 52.092 52.037 -0.101 0.000 0.949 97 A CB -0.446 18.556 19.000 0.002 0.000 1.148 97 A HN 0.567 nan 8.150 nan 0.000 0.545 98 H N 0.000 119.066 119.070 -0.006 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 98 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496