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 2eim_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 -1.430 114.270 115.700 0.000 0.000 2.625 2 S HA 0.903 5.373 4.470 -0.000 0.000 0.271 2 S C -0.101 174.500 174.600 0.001 0.000 1.161 2 S CA 0.244 58.445 58.200 0.000 0.000 0.820 2 S CB 1.399 64.599 63.200 0.001 0.000 1.137 2 S HN 2.142 nan 8.310 nan 0.000 0.470 3 G N -0.788 108.013 108.800 0.001 0.000 2.325 3 G HA2 0.645 4.605 3.960 -0.000 0.000 0.295 3 G HA3 0.645 4.605 3.960 -0.000 0.000 0.295 3 G C -0.332 174.568 174.900 0.001 0.000 1.274 3 G CA -0.028 45.072 45.100 0.001 0.000 0.857 3 G HN 1.429 nan 8.290 nan 0.000 0.499 4 G N -2.734 106.066 108.800 0.001 0.000 3.252 4 G HA2 0.695 4.655 3.960 -0.000 0.000 0.181 4 G HA3 0.695 4.655 3.960 -0.000 0.000 0.181 4 G C 0.872 175.772 174.900 0.001 0.000 1.187 4 G CA 0.700 45.801 45.100 0.001 0.000 0.886 4 G HN 2.384 nan 8.290 nan 0.000 0.615 5 G N -2.375 106.425 108.800 0.001 0.000 2.184 5 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.206 5 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.206 5 G C -0.054 174.846 174.900 0.000 0.000 0.995 5 G CA 0.268 45.368 45.100 0.000 0.000 0.651 5 G HN 1.323 nan 8.290 nan 0.000 0.511 6 V N 3.502 123.417 119.914 0.000 0.000 2.370 6 V HA 0.537 4.657 4.120 -0.000 0.000 0.279 6 V C -0.936 175.158 176.094 0.000 0.000 1.029 6 V CA -1.434 60.866 62.300 -0.000 0.000 0.870 6 V CB 1.370 33.193 31.823 -0.000 0.000 0.984 6 V HN 0.317 nan 8.190 nan 0.000 0.451 7 P HA 0.191 nan 4.420 nan 0.000 0.269 7 P C -0.120 177.180 177.300 0.000 0.000 1.215 7 P CA 0.041 63.141 63.100 0.000 0.000 0.780 7 P CB 0.629 32.328 31.700 -0.000 0.000 0.898 8 T N -2.287 112.268 114.554 0.001 0.000 2.936 8 T HA 0.215 4.565 4.350 -0.000 0.000 0.282 8 T C 0.886 175.586 174.700 0.001 0.000 1.003 8 T CA -0.608 61.493 62.100 0.001 0.000 1.005 8 T CB 1.093 69.962 68.868 0.002 0.000 1.097 8 T HN 0.190 nan 8.240 nan 0.000 0.532 9 D N 0.277 120.677 120.400 0.001 0.000 2.104 9 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 9 D C 1.845 178.147 176.300 0.003 0.000 0.994 9 D CA 1.656 55.656 54.000 0.001 0.000 0.830 9 D CB -0.284 40.516 40.800 0.001 0.000 0.959 9 D HN 0.854 nan 8.370 nan 0.000 0.452 10 E N 1.202 121.404 120.200 0.004 0.000 2.114 10 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 10 E C 1.681 178.285 176.600 0.006 0.000 1.008 10 E CA 1.597 58.001 56.400 0.007 0.000 0.810 10 E CB -0.072 29.632 29.700 0.007 0.000 0.739 10 E HN 0.387 nan 8.360 nan 0.000 0.456 11 E N -0.774 119.428 120.200 0.004 0.000 2.190 11 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 11 E C 1.978 178.579 176.600 0.003 0.000 0.978 11 E CA 0.753 57.155 56.400 0.004 0.000 0.839 11 E CB 0.060 29.762 29.700 0.003 0.000 0.787 11 E HN 0.280 nan 8.360 nan 0.000 0.473 12 Q N -0.163 119.638 119.800 0.001 0.000 2.316 12 Q HA 0.245 4.585 4.340 -0.000 0.000 0.235 12 Q C -0.008 175.990 176.000 -0.002 0.000 0.863 12 Q CA -0.195 55.608 55.803 -0.000 0.000 0.939 12 Q CB 0.872 29.609 28.738 -0.001 0.000 1.108 12 Q HN 0.085 nan 8.270 nan 0.000 0.522 13 A N 0.853 123.672 122.820 -0.002 0.000 2.540 13 A HA 0.211 4.531 4.320 -0.000 0.000 0.239 13 A C 0.179 177.759 177.584 -0.005 0.000 1.061 13 A CA 0.797 52.831 52.037 -0.005 0.000 0.758 13 A CB 0.450 19.448 19.000 -0.004 0.000 0.991 13 A HN 0.181 nan 8.150 nan 0.000 0.502 14 T N 0.780 115.328 114.554 -0.011 0.000 2.742 14 T HA 0.671 5.021 4.350 -0.000 0.000 0.282 14 T C 0.948 175.636 174.700 -0.020 0.000 1.025 14 T CA 1.059 63.152 62.100 -0.010 0.000 1.020 14 T CB 0.633 69.496 68.868 -0.009 0.000 1.317 14 T HN 2.487 nan 8.240 nan 0.000 0.538 15 G N 1.041 109.830 108.800 -0.019 0.000 2.602 15 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.317 15 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.317 15 G C 0.907 175.775 174.900 -0.052 0.000 1.327 15 G CA 0.704 45.785 45.100 -0.032 0.000 0.971 15 G HN 0.901 nan 8.290 nan 0.000 0.540 16 L N 0.871 122.036 121.223 -0.097 0.000 2.079 16 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 16 L C 2.788 179.568 176.870 -0.149 0.000 1.081 16 L CA 3.037 57.767 54.840 -0.184 0.000 0.752 16 L CB -0.611 41.289 42.059 -0.266 0.000 0.896 16 L HN 0.831 nan 8.230 nan 0.000 0.433 17 E N -0.637 119.506 120.200 -0.095 0.000 2.058 17 E HA -0.324 4.026 4.350 -0.000 0.000 0.194 17 E C 2.407 178.986 176.600 -0.036 0.000 0.997 17 E CA 1.486 57.848 56.400 -0.063 0.000 0.801 17 E CB -0.160 29.514 29.700 -0.043 0.000 0.746 17 E HN 0.445 nan 8.360 nan 0.000 0.450 18 R N 0.485 120.970 120.500 -0.025 0.000 2.070 18 R HA -0.177 4.163 4.340 -0.000 0.000 0.233 18 R C 2.272 178.581 176.300 0.014 0.000 1.137 18 R CA 2.026 58.124 56.100 -0.003 0.000 0.945 18 R CB -0.106 30.195 30.300 0.001 0.000 0.845 18 R HN 0.250 nan 8.270 nan 0.000 0.430 19 E N -0.297 119.914 120.200 0.017 0.000 2.033 19 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 19 E C 2.005 178.663 176.600 0.097 0.000 1.011 19 E CA 1.940 58.382 56.400 0.070 0.000 0.815 19 E CB -0.170 29.598 29.700 0.113 0.000 0.755 19 E HN 0.186 nan 8.360 nan 0.000 0.451 20 V N 1.618 121.572 119.914 0.067 0.000 2.324 20 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 20 V C 2.407 178.538 176.094 0.061 0.000 1.060 20 V CA 2.075 64.430 62.300 0.092 0.000 1.042 20 V CB -0.493 31.340 31.823 0.016 0.000 0.650 20 V HN 0.361 nan 8.190 nan 0.000 0.450 21 M N -0.816 118.804 119.600 0.033 0.000 2.132 21 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 21 M C 2.093 178.413 176.300 0.034 0.000 1.065 21 M CA 1.930 57.246 55.300 0.027 0.000 1.122 21 M CB -0.098 32.511 32.600 0.015 0.000 1.365 21 M HN 0.274 nan 8.290 nan 0.000 0.411 22 L N 0.003 121.251 121.223 0.040 0.000 2.005 22 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 22 L C 2.809 179.707 176.870 0.047 0.000 1.072 22 L CA 1.190 56.055 54.840 0.042 0.000 0.744 22 L CB -1.011 41.076 42.059 0.047 0.000 0.895 22 L HN 0.385 nan 8.230 nan 0.000 0.433 23 A N 0.140 122.996 122.820 0.058 0.000 1.940 23 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 23 A C 2.476 180.087 177.584 0.045 0.000 1.176 23 A CA 1.839 53.908 52.037 0.054 0.000 0.631 23 A CB -0.743 18.297 19.000 0.066 0.000 0.814 23 A HN 0.428 nan 8.150 nan 0.000 0.446 24 A N -0.410 122.439 122.820 0.047 0.000 2.019 24 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 24 A C 2.197 179.799 177.584 0.029 0.000 1.164 24 A CA 1.658 53.717 52.037 0.037 0.000 0.644 24 A CB -0.470 18.551 19.000 0.036 0.000 0.805 24 A HN 0.619 nan 8.150 nan 0.000 0.449 25 R N 0.015 120.533 120.500 0.030 0.000 2.073 25 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 25 R C 1.455 177.769 176.300 0.025 0.000 1.120 25 R CA 1.586 57.701 56.100 0.025 0.000 0.967 25 R CB -0.204 30.111 30.300 0.026 0.000 0.862 25 R HN 0.401 nan 8.270 nan 0.000 0.436 26 K N -0.606 119.812 120.400 0.029 0.000 2.487 26 K HA 0.094 4.414 4.320 -0.000 0.000 0.192 26 K C 0.581 177.197 176.600 0.025 0.000 1.027 26 K CA 0.546 56.851 56.287 0.029 0.000 1.054 26 K CB 0.521 33.043 32.500 0.036 0.000 0.824 26 K HN 0.530 nan 8.250 nan 0.000 0.510 27 G N 1.558 110.373 108.800 0.024 0.000 2.148 27 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 27 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 27 G C -0.121 174.792 174.900 0.021 0.000 0.981 27 G CA 0.167 45.280 45.100 0.021 0.000 0.670 27 G HN 0.361 nan 8.290 nan 0.000 0.528 28 Q N -0.665 119.148 119.800 0.023 0.000 2.180 28 Q HA 0.602 4.942 4.340 -0.000 0.000 0.241 28 Q C -0.505 175.505 176.000 0.017 0.000 0.970 28 Q CA -0.408 55.405 55.803 0.016 0.000 0.919 28 Q CB 1.164 29.910 28.738 0.014 0.000 1.222 28 Q HN 0.140 nan 8.270 nan 0.000 0.482 29 D N 0.060 120.461 120.400 0.001 0.000 2.978 29 D HA 0.172 4.812 4.640 -0.000 0.000 0.268 29 D C -2.002 174.271 176.300 -0.045 0.000 1.252 29 D CA -1.269 52.735 54.000 0.006 0.000 0.771 29 D CB 0.724 41.533 40.800 0.015 0.000 1.361 29 D HN 0.265 nan 8.370 nan 0.000 0.558 30 P HA -0.084 nan 4.420 nan 0.000 0.223 30 P C 0.424 177.416 177.300 -0.515 0.000 1.151 30 P CA 0.650 63.552 63.100 -0.331 0.000 0.787 30 P CB 0.111 31.536 31.700 -0.458 0.000 0.788 31 Y N 0.266 120.561 120.300 -0.007 0.000 2.708 31 Y HA 0.238 4.788 4.550 -0.000 0.000 0.287 31 Y C 0.579 176.474 175.900 -0.008 0.000 1.145 31 Y CA -0.672 57.423 58.100 -0.009 0.000 1.249 31 Y CB -0.717 37.737 38.460 -0.010 0.000 1.152 31 Y HN -0.106 nan 8.280 nan 0.000 0.532 32 N N 0.939 119.671 118.700 0.053 0.000 2.699 32 N HA -0.259 4.481 4.740 -0.000 0.000 0.256 32 N C 0.679 176.220 175.510 0.052 0.000 0.993 32 N CA 0.900 53.974 53.050 0.039 0.000 0.759 32 N CB -1.069 37.433 38.487 0.025 0.000 0.906 32 N HN 0.558 nan 8.380 nan 0.000 0.541 33 I N -0.462 120.143 120.570 0.059 0.000 2.852 33 I HA 0.018 4.188 4.170 -0.000 0.000 0.264 33 I C 1.006 177.142 176.117 0.032 0.000 1.179 33 I CA 0.729 62.058 61.300 0.049 0.000 1.480 33 I CB 0.257 38.291 38.000 0.057 0.000 1.111 33 I HN 0.139 nan 8.210 nan 0.000 0.441 34 L N 0.310 121.550 121.223 0.029 0.000 2.334 34 L HA 0.603 4.943 4.340 -0.000 0.000 0.272 34 L C 0.108 176.990 176.870 0.019 0.000 1.020 34 L CA -0.897 53.956 54.840 0.022 0.000 0.812 34 L CB 1.316 43.388 42.059 0.021 0.000 1.264 34 L HN -0.108 nan 8.230 nan 0.000 0.439 35 A N 2.754 125.585 122.820 0.017 0.000 2.362 35 A HA 0.571 4.891 4.320 -0.000 0.000 0.276 35 A C -2.134 175.460 177.584 0.017 0.000 1.153 35 A CA -1.173 50.874 52.037 0.016 0.000 0.813 35 A CB -0.493 18.515 19.000 0.014 0.000 1.081 35 A HN 0.477 nan 8.150 nan 0.000 0.507 36 P HA 0.227 nan 4.420 nan 0.000 0.271 36 P C -0.649 176.667 177.300 0.026 0.000 1.220 36 P CA -0.205 62.910 63.100 0.024 0.000 0.768 36 P CB 0.611 32.330 31.700 0.032 0.000 0.848 37 K N 1.733 122.146 120.400 0.022 0.000 2.249 37 K HA 0.512 4.832 4.320 -0.000 0.000 0.280 37 K C 0.292 176.905 176.600 0.021 0.000 1.033 37 K CA -0.196 56.102 56.287 0.018 0.000 0.946 37 K CB 0.505 33.012 32.500 0.012 0.000 1.005 37 K HN 0.548 nan 8.250 nan 0.000 0.469 38 A N 1.973 124.804 122.820 0.018 0.000 2.302 38 A HA 0.436 4.756 4.320 -0.000 0.000 0.285 38 A C 0.528 178.108 177.584 -0.006 0.000 1.105 38 A CA -0.300 51.743 52.037 0.010 0.000 0.816 38 A CB 0.009 19.015 19.000 0.010 0.000 1.067 38 A HN 0.852 nan 8.150 nan 0.000 0.489 39 T N -1.033 113.508 114.554 -0.022 0.000 3.018 39 T HA 0.270 4.620 4.350 -0.000 0.000 0.338 39 T C 1.417 176.097 174.700 -0.032 0.000 1.208 39 T CA 0.454 62.539 62.100 -0.025 0.000 0.963 39 T CB -0.231 68.618 68.868 -0.030 0.000 1.697 39 T HN 1.192 nan 8.240 nan 0.000 0.560 40 S N -1.176 114.506 115.700 -0.030 0.000 2.527 40 S HA 0.290 4.760 4.470 -0.000 0.000 0.222 40 S C 1.993 176.577 174.600 -0.027 0.000 0.985 40 S CA 0.433 58.618 58.200 -0.024 0.000 0.921 40 S CB -1.102 62.086 63.200 -0.019 0.000 0.772 40 S HN 1.946 nan 8.310 nan 0.000 0.529 41 G N 1.905 110.675 108.800 -0.050 0.000 2.180 41 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.263 41 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.263 41 G C 0.389 175.358 174.900 0.115 0.000 0.989 41 G CA 0.877 45.944 45.100 -0.054 0.000 0.692 41 G HN 1.177 nan 8.290 nan 0.000 0.526 42 T N -2.725 111.852 114.554 0.038 0.000 0.000 42 T HA 0.386 4.736 4.350 -0.000 0.000 0.000 42 T C 1.461 175.944 174.700 -0.361 0.000 0.000 42 T CA 0.780 62.871 62.100 -0.014 0.000 0.000 42 T CB 1.071 69.906 68.868 -0.055 0.000 0.000 42 T HN 0.278 nan 8.240 nan 0.000 0.000 43 K N -0.151 119.887 120.400 -0.603 0.000 2.155 43 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 43 K C 1.916 178.323 176.600 -0.322 0.000 1.052 43 K CA 1.136 56.969 56.287 -0.756 0.000 0.948 43 K CB -0.075 32.147 32.500 -0.463 0.000 0.728 43 K HN 0.653 nan 8.250 nan 0.000 0.448 44 E N 0.484 120.565 120.200 -0.199 0.000 2.170 44 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 44 E C 0.005 176.554 176.600 -0.085 0.000 0.981 44 E CA 0.823 57.157 56.400 -0.110 0.000 0.830 44 E CB 0.211 29.866 29.700 -0.075 0.000 0.775 44 E HN 0.166 nan 8.360 nan 0.000 0.470 45 D N 0.603 120.950 120.400 -0.088 0.000 2.502 45 D HA 0.131 4.771 4.640 -0.000 0.000 0.301 45 D C -2.614 173.651 176.300 -0.059 0.000 1.202 45 D CA -2.659 51.307 54.000 -0.057 0.000 0.878 45 D CB 0.582 41.358 40.800 -0.041 0.000 1.062 45 D HN -0.115 nan 8.370 nan 0.000 0.499 46 P HA 0.132 nan 4.420 nan 0.000 0.275 46 P C -0.371 176.903 177.300 -0.043 0.000 1.266 46 P CA -0.514 62.563 63.100 -0.038 0.000 0.793 46 P CB 0.953 32.653 31.700 0.001 0.000 1.074 47 N N 0.865 119.510 118.700 -0.092 0.000 2.422 47 N HA 0.163 4.903 4.740 -0.000 0.000 0.264 47 N C -0.504 175.050 175.510 0.073 0.000 1.063 47 N CA -0.411 52.609 53.050 -0.050 0.000 0.959 47 N CB 0.369 38.745 38.487 -0.185 0.000 1.087 47 N HN 0.260 nan 8.380 nan 0.000 0.483 48 L N 3.310 124.573 121.223 0.067 0.000 2.325 48 L HA 0.242 4.582 4.340 -0.000 0.000 0.284 48 L C 0.196 177.123 176.870 0.096 0.000 1.089 48 L CA -0.345 54.543 54.840 0.079 0.000 0.836 48 L CB 0.325 42.414 42.059 0.050 0.000 1.184 48 L HN 0.182 nan 8.230 nan 0.000 0.444 49 V N 6.777 126.760 119.914 0.116 0.000 2.304 49 V HA 0.288 4.408 4.120 -0.000 0.000 0.269 49 V C -1.893 174.236 176.094 0.057 0.000 1.036 49 V CA -1.586 60.770 62.300 0.094 0.000 0.840 49 V CB 1.237 33.124 31.823 0.107 0.000 1.036 49 V HN 0.602 nan 8.190 nan 0.000 0.466 50 P HA 0.248 nan 4.420 nan 0.000 0.270 50 P C -0.212 177.092 177.300 0.006 0.000 1.223 50 P CA 0.370 63.482 63.100 0.020 0.000 0.785 50 P CB 0.712 32.414 31.700 0.003 0.000 0.923 51 S N 0.465 116.164 115.700 -0.002 0.000 2.578 51 S HA 0.430 4.900 4.470 -0.000 0.000 0.272 51 S C -0.179 174.377 174.600 -0.074 0.000 1.145 51 S CA -0.650 57.533 58.200 -0.028 0.000 0.835 51 S CB 0.302 63.500 63.200 -0.002 0.000 1.104 51 S HN 0.394 nan 8.310 nan 0.000 0.458 52 I N 0.474 120.942 120.570 -0.170 0.000 4.025 52 I HA 0.453 4.623 4.170 -0.000 0.000 0.336 52 I C 0.228 176.054 176.117 -0.485 0.000 1.390 52 I CA -0.198 60.821 61.300 -0.469 0.000 1.099 52 I CB 0.291 37.972 38.000 -0.531 0.000 1.049 52 I HN 0.513 nan 8.210 nan 0.000 0.394 53 T N -1.356 113.090 114.554 -0.181 0.000 2.626 53 T HA 0.294 4.644 4.350 -0.000 0.000 0.279 53 T C 0.485 175.178 174.700 -0.011 0.000 0.983 53 T CA -0.335 61.714 62.100 -0.085 0.000 1.059 53 T CB 0.708 69.547 68.868 -0.049 0.000 1.396 53 T HN 0.297 nan 8.240 nan 0.000 0.519 54 N N 0.917 119.625 118.700 0.012 0.000 2.313 54 N HA 0.116 4.856 4.740 -0.000 0.000 0.207 54 N C -0.311 175.231 175.510 0.053 0.000 1.141 54 N CA -0.564 52.514 53.050 0.047 0.000 0.830 54 N CB 0.065 38.586 38.487 0.056 0.000 1.008 54 N HN 0.698 nan 8.380 nan 0.000 0.481 55 K N -0.365 120.050 120.400 0.026 0.000 2.610 55 K HA 0.360 4.680 4.320 -0.000 0.000 0.267 55 K C -1.813 174.895 176.600 0.180 0.000 0.943 55 K CA -0.931 55.371 56.287 0.025 0.000 0.862 55 K CB 1.825 34.185 32.500 -0.232 0.000 1.376 55 K HN -0.033 nan 8.250 nan 0.000 0.412 56 R N 2.742 123.359 120.500 0.194 0.000 2.698 56 R HA 0.484 4.824 4.340 -0.000 0.000 0.275 56 R C -1.094 175.175 176.300 -0.052 0.000 1.001 56 R CA -0.795 55.366 56.100 0.102 0.000 0.896 56 R CB 1.652 31.955 30.300 0.005 0.000 1.218 56 R HN 0.750 nan 8.270 nan 0.000 0.462 57 I N 3.747 124.115 120.570 -0.337 0.000 2.441 57 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 57 I C -0.269 175.608 176.117 -0.400 0.000 1.049 57 I CA -0.512 60.450 61.300 -0.564 0.000 1.381 57 I CB 1.567 39.071 38.000 -0.827 0.000 1.409 57 I HN 0.249 nan 8.210 nan 0.000 0.523 58 V N 5.226 124.770 119.914 -0.617 0.000 2.513 58 V HA 0.610 4.730 4.120 -0.000 0.000 0.299 58 V C 0.440 176.090 176.094 -0.741 0.000 1.035 58 V CA -0.568 61.275 62.300 -0.762 0.000 0.889 58 V CB 1.712 32.766 31.823 -1.282 0.000 0.988 58 V HN 0.888 nan 8.190 nan 0.000 0.440 59 G N 1.870 110.302 108.800 -0.613 0.000 2.502 59 G HA2 0.482 4.442 3.960 -0.000 0.000 0.311 59 G HA3 0.482 4.442 3.960 -0.000 0.000 0.311 59 G C -0.842 173.659 174.900 -0.665 0.000 1.270 59 G CA -0.332 44.164 45.100 -1.007 0.000 0.948 59 G HN 0.826 nan 8.290 nan 0.000 0.487 60 C N 4.420 123.407 119.300 -0.521 0.000 2.303 60 C HA 0.625 5.085 4.460 -0.000 0.000 0.326 60 C C 0.489 175.359 174.990 -0.201 0.000 1.285 60 C CA -0.807 58.093 59.018 -0.197 0.000 1.675 60 C CB -0.706 27.072 27.740 0.064 0.000 2.289 60 C HN 0.613 nan 8.230 nan 0.000 0.512 61 I N 7.661 128.160 120.570 -0.119 0.000 2.448 61 I HA 0.145 4.315 4.170 -0.000 0.000 0.284 61 I C 1.436 177.531 176.117 -0.036 0.000 1.135 61 I CA -0.407 60.834 61.300 -0.099 0.000 1.207 61 I CB 0.022 37.970 38.000 -0.088 0.000 1.548 61 I HN 0.811 nan 8.210 nan 0.000 0.543 62 C N 2.160 121.445 119.300 -0.025 0.000 2.347 62 C HA -0.237 4.223 4.460 -0.000 0.000 0.270 62 C C 1.196 176.181 174.990 -0.007 0.000 1.145 62 C CA 1.215 60.231 59.018 -0.003 0.000 1.802 62 C CB -1.258 26.476 27.740 -0.011 0.000 2.084 62 C HN 0.616 nan 8.230 nan 0.000 0.446 63 E N -0.827 119.364 120.200 -0.015 0.000 2.266 63 E HA 0.360 4.710 4.350 -0.000 0.000 0.268 63 E C -0.653 175.939 176.600 -0.013 0.000 0.879 63 E CA -0.506 55.887 56.400 -0.012 0.000 0.762 63 E CB 1.302 30.996 29.700 -0.011 0.000 1.199 63 E HN 0.341 nan 8.360 nan 0.000 0.422 64 E N 1.647 121.841 120.200 -0.010 0.000 2.568 64 E HA -0.169 4.181 4.350 -0.000 0.000 0.262 64 E C -0.523 176.071 176.600 -0.009 0.000 0.961 64 E CA 0.672 57.066 56.400 -0.009 0.000 0.945 64 E CB 0.184 29.881 29.700 -0.006 0.000 0.924 64 E HN 0.485 nan 8.360 nan 0.000 0.467 65 D N 1.073 121.468 120.400 -0.010 0.000 2.911 65 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 65 D C -0.562 175.731 176.300 -0.010 0.000 1.041 65 D CA 0.917 54.913 54.000 -0.008 0.000 1.013 65 D CB -1.299 39.498 40.800 -0.005 0.000 1.093 65 D HN 0.476 nan 8.370 nan 0.000 0.431 66 N N -0.146 118.544 118.700 -0.015 0.000 2.395 66 N HA 0.142 4.882 4.740 -0.000 0.000 0.246 66 N C 1.300 176.799 175.510 -0.017 0.000 1.246 66 N CA 1.066 54.105 53.050 -0.018 0.000 0.879 66 N CB 0.700 39.169 38.487 -0.029 0.000 1.098 66 N HN 0.214 nan 8.380 nan 0.000 0.444 67 S N -1.206 114.488 115.700 -0.011 0.000 2.502 67 S HA 0.112 4.582 4.470 -0.000 0.000 0.215 67 S C 0.466 175.066 174.600 -0.000 0.000 1.009 67 S CA -0.078 58.121 58.200 -0.002 0.000 0.908 67 S CB 0.105 63.308 63.200 0.006 0.000 0.801 67 S HN 0.423 nan 8.310 nan 0.000 0.505 68 T N 2.886 117.433 114.554 -0.012 0.000 2.806 68 T HA 0.618 4.968 4.350 -0.000 0.000 0.290 68 T C -0.553 174.102 174.700 -0.075 0.000 0.966 68 T CA -0.428 61.663 62.100 -0.014 0.000 1.060 68 T CB 1.639 70.503 68.868 -0.007 0.000 0.927 68 T HN 0.107 nan 8.240 nan 0.000 0.485 69 V N 4.539 124.383 119.914 -0.117 0.000 2.513 69 V HA 0.429 4.549 4.120 -0.000 0.000 0.299 69 V C -0.115 175.662 176.094 -0.529 0.000 1.035 69 V CA -1.076 60.993 62.300 -0.385 0.000 0.889 69 V CB 1.587 33.050 31.823 -0.599 0.000 0.988 69 V HN 0.719 nan 8.190 nan 0.000 0.440 70 I N 3.344 123.614 120.570 -0.500 0.000 2.342 70 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 70 I C -0.646 175.211 176.117 -0.434 0.000 1.010 70 I CA -0.479 60.656 61.300 -0.275 0.000 1.308 70 I CB 0.811 38.788 38.000 -0.038 0.000 1.400 70 I HN 0.684 nan 8.210 nan 0.000 0.488 71 W N 8.285 129.603 121.300 0.029 0.000 2.587 71 W HA 0.627 5.287 4.660 -0.000 0.000 0.324 71 W C -0.441 176.074 176.519 -0.006 0.000 1.040 71 W CA -0.632 56.636 57.345 -0.129 0.000 1.222 71 W CB 1.509 30.867 29.460 -0.171 0.000 1.381 71 W HN 0.366 nan 8.180 nan 0.000 0.483 72 F N -0.464 119.501 119.950 0.025 0.000 2.719 72 F HA 0.542 5.069 4.527 -0.000 0.000 0.309 72 F C -1.337 174.432 175.800 -0.052 0.000 1.138 72 F CA -2.535 55.465 58.000 0.000 0.000 0.943 72 F CB 0.695 39.717 39.000 0.037 0.000 1.304 72 F HN 0.255 nan 8.300 nan 0.000 0.445 73 W N 3.673 125.044 121.300 0.118 0.000 2.419 73 W HA 0.516 5.176 4.660 -0.000 0.000 0.312 73 W C -0.447 176.080 176.519 0.013 0.000 1.323 73 W CA -0.520 56.790 57.345 -0.059 0.000 1.293 73 W CB 1.390 30.773 29.460 -0.129 0.000 1.324 73 W HN 0.533 nan 8.180 nan 0.000 0.512 74 L N 6.175 127.500 121.223 0.171 0.000 2.261 74 L HA 0.305 4.645 4.340 -0.000 0.000 0.289 74 L C 0.039 176.982 176.870 0.120 0.000 1.059 74 L CA -0.237 54.732 54.840 0.216 0.000 0.816 74 L CB -0.248 41.890 42.059 0.132 0.000 1.191 74 L HN 0.357 nan 8.230 nan 0.000 0.431 75 H N 3.271 122.468 119.070 0.213 0.000 2.505 75 H HA 0.216 4.772 4.556 -0.000 0.000 0.355 75 H C -0.399 174.995 175.328 0.110 0.000 1.179 75 H CA -0.576 55.553 56.048 0.134 0.000 1.343 75 H CB 1.271 31.089 29.762 0.092 0.000 1.501 75 H HN 0.562 nan 8.280 nan 0.000 0.569 76 K N 0.905 121.439 120.400 0.224 0.000 2.412 76 K HA 0.285 4.605 4.320 -0.000 0.000 0.281 76 K C 0.246 176.924 176.600 0.129 0.000 1.027 76 K CA 0.556 56.929 56.287 0.143 0.000 0.989 76 K CB 0.207 32.773 32.500 0.109 0.000 0.935 76 K HN 0.927 nan 8.250 nan 0.000 0.475 77 G N 2.778 111.642 108.800 0.106 0.000 2.236 77 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.231 77 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.231 77 G C -1.300 173.653 174.900 0.087 0.000 1.334 77 G CA -0.541 44.608 45.100 0.083 0.000 1.137 77 G HN 0.659 nan 8.290 nan 0.000 0.482 78 E N 1.147 121.393 120.200 0.076 0.000 2.415 78 E HA 0.536 4.886 4.350 -0.000 0.000 0.263 78 E C 0.931 177.598 176.600 0.111 0.000 0.995 78 E CA 0.789 57.234 56.400 0.077 0.000 0.915 78 E CB 0.623 30.359 29.700 0.060 0.000 0.951 78 E HN 1.459 nan 8.360 nan 0.000 0.449 79 A N 4.506 127.394 122.820 0.115 0.000 2.583 79 A HA 0.070 4.390 4.320 -0.000 0.000 0.231 79 A C -0.008 177.688 177.584 0.186 0.000 1.065 79 A CA 0.419 52.553 52.037 0.162 0.000 0.760 79 A CB 0.162 19.250 19.000 0.147 0.000 1.001 79 A HN 0.772 nan 8.150 nan 0.000 0.509 80 Q N -0.354 119.584 119.800 0.230 0.000 2.445 80 Q HA 0.629 4.969 4.340 -0.000 0.000 0.281 80 Q C -0.708 175.376 176.000 0.141 0.000 1.101 80 Q CA -0.716 55.193 55.803 0.176 0.000 0.833 80 Q CB 1.988 30.843 28.738 0.196 0.000 1.416 80 Q HN 0.781 nan 8.270 nan 0.000 0.451 81 R N -0.250 120.230 120.500 -0.034 0.000 2.740 81 R HA 0.483 4.823 4.340 -0.000 0.000 0.282 81 R C -0.907 175.222 176.300 -0.286 0.000 0.969 81 R CA -0.821 55.184 56.100 -0.158 0.000 0.918 81 R CB 1.533 31.668 30.300 -0.276 0.000 1.175 81 R HN 0.640 nan 8.270 nan 0.000 0.464 82 C N 3.791 122.993 119.300 -0.164 0.000 2.633 82 C HA 0.131 4.591 4.460 -0.000 0.000 0.415 82 C C -1.088 173.736 174.990 -0.277 0.000 1.393 82 C CA -1.376 57.480 59.018 -0.271 0.000 1.700 82 C CB -0.161 27.638 27.740 0.098 0.000 2.541 82 C HN 0.662 nan 8.230 nan 0.000 0.603 83 P HA -0.080 nan 4.420 nan 0.000 0.229 83 P C 1.337 178.575 177.300 -0.104 0.000 1.150 83 P CA 1.302 64.285 63.100 -0.195 0.000 0.765 83 P CB 0.184 31.784 31.700 -0.166 0.000 0.783 84 S N -1.300 114.352 115.700 -0.081 0.000 2.527 84 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 84 S C 1.775 176.349 174.600 -0.043 0.000 1.046 84 S CA 0.824 58.997 58.200 -0.046 0.000 0.929 84 S CB -0.767 62.416 63.200 -0.028 0.000 0.851 84 S HN 0.335 nan 8.310 nan 0.000 0.565 85 C N 0.543 119.820 119.300 -0.038 0.000 3.070 85 C HA 0.699 5.159 4.460 -0.000 0.000 0.280 85 C C 1.896 176.844 174.990 -0.071 0.000 1.264 85 C CA 0.078 59.073 59.018 -0.038 0.000 1.690 85 C CB -0.683 27.047 27.740 -0.016 0.000 2.049 85 C HN 0.868 nan 8.230 nan 0.000 0.636 86 G N 2.172 110.910 108.800 -0.103 0.000 2.180 86 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.263 86 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.263 86 G C 0.189 174.905 174.900 -0.308 0.000 0.989 86 G CA 1.086 46.073 45.100 -0.189 0.000 0.692 86 G HN 1.175 nan 8.290 nan 0.000 0.526 87 T N -1.360 113.083 114.554 -0.184 0.000 2.900 87 T HA 0.458 4.808 4.350 -0.000 0.000 0.307 87 T C 0.338 174.815 174.700 -0.371 0.000 1.065 87 T CA 0.124 62.075 62.100 -0.248 0.000 1.105 87 T CB 0.977 69.748 68.868 -0.163 0.000 0.979 87 T HN 0.423 nan 8.240 nan 0.000 0.544 88 H N 0.450 119.384 119.070 -0.226 0.000 2.525 88 H HA 0.517 5.073 4.556 -0.000 0.000 0.339 88 H C -1.014 174.068 175.328 -0.411 0.000 1.109 88 H CA -0.234 55.705 56.048 -0.181 0.000 1.352 88 H CB 0.522 30.230 29.762 -0.090 0.000 1.461 88 H HN 0.636 nan 8.280 nan 0.000 0.533 89 Y N 0.656 121.079 120.300 0.205 0.000 2.421 89 Y HA 0.326 4.876 4.550 -0.000 0.000 0.339 89 Y C -0.169 175.827 175.900 0.159 0.000 0.996 89 Y CA -0.893 57.310 58.100 0.171 0.000 1.046 89 Y CB 1.855 40.442 38.460 0.212 0.000 1.226 89 Y HN 0.448 nan 8.280 nan 0.000 0.445 90 K N 3.285 123.832 120.400 0.244 0.000 2.426 90 K HA 0.473 4.793 4.320 -0.000 0.000 0.254 90 K C -1.564 175.128 176.600 0.152 0.000 0.936 90 K CA -1.008 55.387 56.287 0.180 0.000 0.801 90 K CB 1.632 34.203 32.500 0.118 0.000 1.139 90 K HN 0.657 nan 8.250 nan 0.000 0.424 91 L N 5.057 126.367 121.223 0.144 0.000 2.410 91 L HA 0.112 4.452 4.340 -0.000 0.000 0.273 91 L C -0.372 176.550 176.870 0.087 0.000 1.144 91 L CA 0.159 55.066 54.840 0.112 0.000 0.863 91 L CB 0.988 43.115 42.059 0.114 0.000 1.140 91 L HN 0.389 nan 8.230 nan 0.000 0.463 92 V N 5.268 125.225 119.914 0.072 0.000 2.225 92 V HA 0.509 4.629 4.120 -0.000 0.000 0.264 92 V C -2.099 174.029 176.094 0.057 0.000 1.067 92 V CA -1.595 60.741 62.300 0.060 0.000 0.903 92 V CB -0.109 31.746 31.823 0.053 0.000 1.136 92 V HN 0.678 nan 8.190 nan 0.000 0.456 93 P HA -0.057 nan 4.420 nan 0.000 0.271 93 P C 0.719 178.086 177.300 0.111 0.000 1.228 93 P CA 0.432 63.575 63.100 0.072 0.000 0.797 93 P CB 0.333 32.080 31.700 0.077 0.000 0.914 94 H N -0.666 118.413 119.070 0.015 0.000 2.537 94 H HA -0.365 4.191 4.556 -0.000 0.000 0.374 94 H C 1.318 176.646 175.328 0.000 0.000 2.067 94 H CA 1.507 57.559 56.048 0.006 0.000 1.250 94 H CB -0.091 29.678 29.762 0.011 0.000 1.378 94 H HN 0.683 nan 8.280 nan 0.000 0.505 95 Q N -1.647 118.345 119.800 0.321 0.000 1.513 95 Q HA -0.224 4.116 4.340 -0.000 0.000 0.250 95 Q C 1.024 177.096 176.000 0.121 0.000 1.246 95 Q CA 2.283 58.137 55.803 0.086 0.000 0.946 95 Q CB -1.437 27.338 28.738 0.062 0.000 2.489 95 Q HN 0.906 nan 8.270 nan 0.000 0.387 96 L N -1.982 119.249 121.223 0.014 0.000 3.639 96 L HA -0.275 4.065 4.340 -0.000 0.000 0.053 96 L C -0.224 176.519 176.870 -0.211 0.000 4.336 96 L CA 2.471 57.249 54.840 -0.104 0.000 0.628 96 L CB -1.783 40.218 42.059 -0.097 0.000 3.503 96 L HN 1.183 nan 8.230 nan 0.000 0.874 97 A N 0.336 123.080 122.820 -0.127 0.000 2.310 97 A HA 0.520 4.840 4.320 -0.000 0.000 0.300 97 A C 0.014 177.540 177.584 -0.096 0.000 1.269 97 A CA 0.159 52.110 52.037 -0.143 0.000 0.909 97 A CB -0.451 18.536 19.000 -0.022 0.000 1.144 97 A HN 0.569 nan 8.150 nan 0.000 0.540 98 H N 0.000 119.070 119.070 -0.000 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 98 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496