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 3ag2_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 -1.961 113.739 115.700 -0.000 0.000 2.800 2 S HA 0.885 5.355 4.470 -0.000 0.000 0.293 2 S C 0.075 174.675 174.600 0.000 0.000 1.209 2 S CA 0.259 58.459 58.200 -0.000 0.000 0.884 2 S CB 0.809 64.009 63.200 0.000 0.000 1.244 2 S HN 2.314 nan 8.310 nan 0.000 0.540 3 G N -1.379 107.422 108.800 0.000 0.000 2.369 3 G HA2 0.523 4.483 3.960 -0.000 0.000 0.295 3 G HA3 0.523 4.483 3.960 -0.000 0.000 0.295 3 G C -0.235 174.665 174.900 0.000 0.000 1.298 3 G CA 0.105 45.205 45.100 0.000 0.000 0.940 3 G HN 1.581 nan 8.290 nan 0.000 0.536 4 G N -2.350 106.450 108.800 0.000 0.000 3.356 4 G HA2 0.754 4.714 3.960 -0.000 0.000 0.178 4 G HA3 0.754 4.714 3.960 -0.000 0.000 0.178 4 G C 1.197 176.097 174.900 -0.000 0.000 1.175 4 G CA 1.125 46.225 45.100 0.000 0.000 0.840 4 G HN 2.554 nan 8.290 nan 0.000 0.658 5 G N -2.163 106.637 108.800 -0.000 0.000 2.176 5 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.232 5 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.232 5 G C 0.061 174.960 174.900 -0.001 0.000 0.986 5 G CA 0.315 45.415 45.100 -0.000 0.000 0.643 5 G HN 1.244 nan 8.290 nan 0.000 0.522 6 V N 3.632 123.546 119.914 -0.001 0.000 2.383 6 V HA 0.530 4.650 4.120 -0.000 0.000 0.275 6 V C -0.864 175.230 176.094 -0.001 0.000 1.036 6 V CA -1.272 61.028 62.300 -0.001 0.000 0.889 6 V CB 1.360 33.182 31.823 -0.001 0.000 0.985 6 V HN 0.313 nan 8.190 nan 0.000 0.459 7 P HA 0.284 nan 4.420 nan 0.000 0.274 7 P C -0.218 177.081 177.300 -0.001 0.000 1.237 7 P CA -0.165 62.935 63.100 -0.001 0.000 0.793 7 P CB 0.656 32.355 31.700 -0.002 0.000 0.977 8 T N -2.587 111.966 114.554 -0.001 0.000 2.927 8 T HA 0.201 4.551 4.350 -0.000 0.000 0.281 8 T C 0.858 175.557 174.700 -0.001 0.000 0.998 8 T CA -0.606 61.494 62.100 -0.001 0.000 1.019 8 T CB 0.816 69.684 68.868 0.001 0.000 1.061 8 T HN 0.179 nan 8.240 nan 0.000 0.518 9 D N 0.301 120.700 120.400 -0.002 0.000 2.158 9 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 9 D C 1.811 178.111 176.300 -0.001 0.000 0.995 9 D CA 1.467 55.465 54.000 -0.003 0.000 0.846 9 D CB -0.177 40.621 40.800 -0.003 0.000 0.941 9 D HN 0.845 nan 8.370 nan 0.000 0.456 10 E N 1.227 121.428 120.200 0.001 0.000 2.153 10 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 10 E C 1.630 178.231 176.600 0.003 0.000 0.988 10 E CA 1.259 57.661 56.400 0.003 0.000 0.811 10 E CB -0.057 29.645 29.700 0.005 0.000 0.746 10 E HN 0.338 nan 8.360 nan 0.000 0.466 11 E N -0.637 119.564 120.200 0.002 0.000 2.170 11 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 11 E C 1.814 178.414 176.600 0.000 0.000 0.981 11 E CA 0.968 57.368 56.400 0.002 0.000 0.830 11 E CB 0.104 29.805 29.700 0.001 0.000 0.775 11 E HN 0.291 nan 8.360 nan 0.000 0.470 12 Q N -0.241 119.558 119.800 -0.001 0.000 2.254 12 Q HA 0.249 4.589 4.340 -0.000 0.000 0.259 12 Q C 0.011 176.008 176.000 -0.006 0.000 0.815 12 Q CA -0.018 55.783 55.803 -0.003 0.000 0.961 12 Q CB 0.751 29.487 28.738 -0.003 0.000 1.140 12 Q HN 0.121 nan 8.270 nan 0.000 0.502 13 A N 0.715 123.531 122.820 -0.006 0.000 2.555 13 A HA 0.298 4.618 4.320 -0.000 0.000 0.233 13 A C 0.198 177.775 177.584 -0.011 0.000 1.060 13 A CA 1.042 53.072 52.037 -0.011 0.000 0.759 13 A CB 0.438 19.432 19.000 -0.011 0.000 0.995 13 A HN 0.270 nan 8.150 nan 0.000 0.506 14 T N -0.237 114.307 114.554 -0.017 0.000 2.787 14 T HA 0.652 5.002 4.350 -0.000 0.000 0.297 14 T C 0.542 175.226 174.700 -0.027 0.000 1.221 14 T CA 1.171 63.261 62.100 -0.016 0.000 1.006 14 T CB 0.696 69.556 68.868 -0.013 0.000 1.328 14 T HN 2.703 nan 8.240 nan 0.000 0.509 15 G N 1.245 110.030 108.800 -0.025 0.000 2.564 15 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.273 15 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.273 15 G C 0.752 175.612 174.900 -0.066 0.000 1.242 15 G CA 0.484 45.561 45.100 -0.039 0.000 0.951 15 G HN 1.223 nan 8.290 nan 0.000 0.564 16 L N 0.881 122.039 121.223 -0.109 0.000 2.093 16 L HA 0.155 4.495 4.340 -0.000 0.000 0.208 16 L C 2.657 179.419 176.870 -0.180 0.000 1.085 16 L CA 2.904 57.620 54.840 -0.207 0.000 0.755 16 L CB -0.714 41.176 42.059 -0.283 0.000 0.904 16 L HN 0.827 nan 8.230 nan 0.000 0.435 17 E N -0.331 119.799 120.200 -0.117 0.000 2.070 17 E HA -0.338 4.012 4.350 -0.000 0.000 0.197 17 E C 2.419 178.985 176.600 -0.055 0.000 1.004 17 E CA 1.650 58.000 56.400 -0.083 0.000 0.805 17 E CB -0.195 29.472 29.700 -0.056 0.000 0.744 17 E HN 0.499 nan 8.360 nan 0.000 0.451 18 R N 0.381 120.856 120.500 -0.041 0.000 2.075 18 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 18 R C 2.096 178.394 176.300 -0.003 0.000 1.126 18 R CA 1.774 57.864 56.100 -0.017 0.000 0.963 18 R CB -0.043 30.251 30.300 -0.010 0.000 0.858 18 R HN 0.237 nan 8.270 nan 0.000 0.435 19 E N -0.205 119.989 120.200 -0.010 0.000 2.072 19 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 19 E C 2.000 178.644 176.600 0.073 0.000 0.985 19 E CA 1.406 57.832 56.400 0.043 0.000 0.801 19 E CB 0.073 29.820 29.700 0.078 0.000 0.750 19 E HN 0.155 nan 8.360 nan 0.000 0.452 20 V N 1.542 121.460 119.914 0.007 0.000 2.343 20 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 20 V C 2.342 178.464 176.094 0.047 0.000 1.051 20 V CA 1.826 64.155 62.300 0.050 0.000 1.036 20 V CB -0.370 31.432 31.823 -0.036 0.000 0.654 20 V HN 0.355 nan 8.190 nan 0.000 0.451 21 M N -0.793 118.818 119.600 0.019 0.000 2.099 21 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 21 M C 2.125 178.441 176.300 0.028 0.000 1.067 21 M CA 1.927 57.238 55.300 0.018 0.000 1.124 21 M CB -0.116 32.487 32.600 0.006 0.000 1.353 21 M HN 0.259 nan 8.290 nan 0.000 0.410 22 L N 0.124 121.366 121.223 0.033 0.000 2.017 22 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 22 L C 2.814 179.711 176.870 0.045 0.000 1.073 22 L CA 1.262 56.124 54.840 0.037 0.000 0.745 22 L CB -1.179 40.904 42.059 0.040 0.000 0.894 22 L HN 0.392 nan 8.230 nan 0.000 0.432 23 A N 0.303 123.159 122.820 0.061 0.000 1.892 23 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 23 A C 2.536 180.149 177.584 0.048 0.000 1.188 23 A CA 2.156 54.230 52.037 0.061 0.000 0.631 23 A CB -0.864 18.190 19.000 0.089 0.000 0.822 23 A HN 0.430 nan 8.150 nan 0.000 0.447 24 A N -0.695 122.154 122.820 0.048 0.000 1.933 24 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 24 A C 2.223 179.824 177.584 0.028 0.000 1.175 24 A CA 1.759 53.818 52.037 0.037 0.000 0.628 24 A CB -0.526 18.494 19.000 0.033 0.000 0.814 24 A HN 0.570 nan 8.150 nan 0.000 0.444 25 R N 0.046 120.562 120.500 0.027 0.000 2.117 25 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 25 R C 1.324 177.638 176.300 0.023 0.000 1.143 25 R CA 1.921 58.035 56.100 0.023 0.000 0.968 25 R CB -0.195 30.118 30.300 0.023 0.000 0.863 25 R HN 0.475 nan 8.270 nan 0.000 0.444 26 K N -0.887 119.530 120.400 0.027 0.000 2.458 26 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 26 K C 0.572 177.186 176.600 0.023 0.000 1.024 26 K CA 0.488 56.791 56.287 0.026 0.000 1.108 26 K CB 0.590 33.110 32.500 0.033 0.000 0.846 26 K HN 0.463 nan 8.250 nan 0.000 0.518 27 G N 1.824 110.637 108.800 0.022 0.000 2.225 27 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 27 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 27 G C -0.258 174.653 174.900 0.018 0.000 1.024 27 G CA 0.312 45.423 45.100 0.019 0.000 0.784 27 G HN 0.383 nan 8.290 nan 0.000 0.507 28 Q N -0.861 118.951 119.800 0.021 0.000 2.248 28 Q HA 0.580 4.920 4.340 -0.000 0.000 0.263 28 Q C -0.652 175.356 176.000 0.014 0.000 1.007 28 Q CA -0.674 55.137 55.803 0.014 0.000 0.877 28 Q CB 1.449 30.196 28.738 0.014 0.000 1.315 28 Q HN 0.144 nan 8.270 nan 0.000 0.454 29 D N 0.765 121.163 120.400 -0.004 0.000 2.772 29 D HA 0.210 4.850 4.640 -0.000 0.000 0.326 29 D C -1.899 174.368 176.300 -0.055 0.000 1.207 29 D CA -1.686 52.314 54.000 0.000 0.000 0.777 29 D CB 0.798 41.602 40.800 0.007 0.000 1.169 29 D HN 0.249 nan 8.370 nan 0.000 0.506 30 P HA -0.106 nan 4.420 nan 0.000 0.222 30 P C 0.468 177.421 177.300 -0.579 0.000 1.147 30 P CA 0.805 63.681 63.100 -0.374 0.000 0.790 30 P CB 0.060 31.475 31.700 -0.476 0.000 0.780 31 Y N -0.486 119.801 120.300 -0.021 0.000 2.607 31 Y HA 0.250 4.800 4.550 -0.000 0.000 0.266 31 Y C 0.677 176.565 175.900 -0.019 0.000 1.178 31 Y CA -0.501 57.586 58.100 -0.022 0.000 1.226 31 Y CB -0.552 37.897 38.460 -0.019 0.000 1.144 31 Y HN -0.097 nan 8.280 nan 0.000 0.528 32 N N 0.642 119.366 118.700 0.040 0.000 2.727 32 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 32 N C 0.774 176.311 175.510 0.046 0.000 1.048 32 N CA 0.875 53.940 53.050 0.026 0.000 0.714 32 N CB -1.247 37.247 38.487 0.011 0.000 0.959 32 N HN 0.493 nan 8.380 nan 0.000 0.544 33 I N -0.122 120.484 120.570 0.059 0.000 2.546 33 I HA -0.093 4.077 4.170 -0.000 0.000 0.255 33 I C 1.160 177.294 176.117 0.028 0.000 1.163 33 I CA 1.093 62.420 61.300 0.046 0.000 1.457 33 I CB 0.125 38.157 38.000 0.053 0.000 1.092 33 I HN 0.161 nan 8.210 nan 0.000 0.434 34 L N 0.129 121.366 121.223 0.024 0.000 2.334 34 L HA 0.608 4.948 4.340 -0.000 0.000 0.272 34 L C 0.124 177.002 176.870 0.013 0.000 1.020 34 L CA -0.975 53.875 54.840 0.017 0.000 0.812 34 L CB 1.356 43.424 42.059 0.015 0.000 1.264 34 L HN -0.102 nan 8.230 nan 0.000 0.439 35 A N 2.473 125.300 122.820 0.011 0.000 2.366 35 A HA 0.596 4.916 4.320 -0.000 0.000 0.272 35 A C -2.176 175.413 177.584 0.010 0.000 1.135 35 A CA -1.100 50.942 52.037 0.009 0.000 0.804 35 A CB -0.487 18.517 19.000 0.007 0.000 1.064 35 A HN 0.467 nan 8.150 nan 0.000 0.499 36 P HA 0.287 nan 4.420 nan 0.000 0.271 36 P C -0.714 176.596 177.300 0.016 0.000 1.216 36 P CA -0.335 62.774 63.100 0.016 0.000 0.776 36 P CB 0.513 32.227 31.700 0.024 0.000 0.881 37 K N 1.573 121.980 120.400 0.011 0.000 2.276 37 K HA 0.498 4.818 4.320 -0.000 0.000 0.283 37 K C 0.196 176.799 176.600 0.005 0.000 1.044 37 K CA -0.237 56.054 56.287 0.007 0.000 0.944 37 K CB 0.264 32.766 32.500 0.003 0.000 1.012 37 K HN 0.558 nan 8.250 nan 0.000 0.472 38 A N 2.673 125.493 122.820 0.001 0.000 2.462 38 A HA 0.269 4.589 4.320 -0.000 0.000 0.243 38 A C 0.705 178.272 177.584 -0.029 0.000 1.076 38 A CA -0.003 52.025 52.037 -0.015 0.000 0.773 38 A CB -0.291 18.698 19.000 -0.018 0.000 1.010 38 A HN 0.853 nan 8.150 nan 0.000 0.493 39 T N -0.612 113.913 114.554 -0.048 0.000 2.900 39 T HA 0.281 4.631 4.350 -0.000 0.000 0.326 39 T C 1.509 176.177 174.700 -0.053 0.000 1.145 39 T CA 0.338 62.411 62.100 -0.045 0.000 0.963 39 T CB -0.058 68.780 68.868 -0.051 0.000 1.512 39 T HN 1.231 nan 8.240 nan 0.000 0.552 40 S N -1.041 114.630 115.700 -0.049 0.000 2.481 40 S HA 0.233 4.703 4.470 -0.000 0.000 0.231 40 S C 1.952 176.518 174.600 -0.055 0.000 0.996 40 S CA 0.535 58.708 58.200 -0.045 0.000 0.942 40 S CB -1.250 61.927 63.200 -0.038 0.000 0.768 40 S HN 2.107 nan 8.310 nan 0.000 0.520 41 G N 1.527 110.278 108.800 -0.080 0.000 2.143 41 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 41 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 41 G C 0.213 175.122 174.900 0.015 0.000 0.991 41 G CA 0.516 45.563 45.100 -0.088 0.000 0.689 41 G HN 1.161 nan 8.290 nan 0.000 0.522 42 T N -2.611 111.901 114.554 -0.071 0.000 2.816 42 T HA 0.545 4.895 4.350 -0.000 0.000 0.282 42 T C 1.463 175.859 174.700 -0.507 0.000 0.993 42 T CA 0.417 62.409 62.100 -0.180 0.000 0.994 42 T CB 1.745 70.532 68.868 -0.134 0.000 1.025 42 T HN 0.299 nan 8.240 nan 0.000 0.529 43 K N 0.234 120.122 120.400 -0.854 0.000 2.113 43 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 43 K C 1.635 178.055 176.600 -0.299 0.000 1.047 43 K CA 1.938 57.769 56.287 -0.760 0.000 0.928 43 K CB -0.166 32.044 32.500 -0.483 0.000 0.716 43 K HN 0.686 nan 8.250 nan 0.000 0.446 44 E N 0.348 120.426 120.200 -0.202 0.000 2.230 44 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 44 E C 0.028 176.575 176.600 -0.088 0.000 0.987 44 E CA 0.910 57.244 56.400 -0.110 0.000 0.841 44 E CB 0.205 29.857 29.700 -0.080 0.000 0.783 44 E HN 0.273 nan 8.360 nan 0.000 0.481 45 D N 0.524 120.861 120.400 -0.104 0.000 2.607 45 D HA 0.126 4.766 4.640 -0.000 0.000 0.318 45 D C -2.642 173.614 176.300 -0.074 0.000 1.212 45 D CA -2.609 51.348 54.000 -0.071 0.000 0.861 45 D CB 0.549 41.314 40.800 -0.059 0.000 1.064 45 D HN -0.121 nan 8.370 nan 0.000 0.500 46 P HA 0.154 nan 4.420 nan 0.000 0.276 46 P C -0.228 177.036 177.300 -0.059 0.000 1.252 46 P CA -0.541 62.536 63.100 -0.037 0.000 0.802 46 P CB 0.881 32.603 31.700 0.035 0.000 1.035 47 N N 0.910 119.519 118.700 -0.152 0.000 2.513 47 N HA 0.111 4.851 4.740 -0.000 0.000 0.268 47 N C -0.414 175.116 175.510 0.034 0.000 1.180 47 N CA -0.108 52.876 53.050 -0.110 0.000 0.948 47 N CB 0.113 38.442 38.487 -0.263 0.000 1.083 47 N HN 0.281 nan 8.380 nan 0.000 0.455 48 L N 3.051 124.304 121.223 0.049 0.000 2.261 48 L HA 0.250 4.590 4.340 -0.000 0.000 0.289 48 L C -0.173 176.751 176.870 0.090 0.000 1.059 48 L CA -0.413 54.470 54.840 0.072 0.000 0.816 48 L CB 1.080 43.165 42.059 0.043 0.000 1.191 48 L HN 0.206 nan 8.230 nan 0.000 0.431 49 V N 6.959 126.941 119.914 0.113 0.000 2.294 49 V HA 0.369 4.489 4.120 -0.000 0.000 0.272 49 V C -2.005 174.121 176.094 0.052 0.000 1.027 49 V CA -1.641 60.715 62.300 0.093 0.000 0.823 49 V CB 1.242 33.134 31.823 0.115 0.000 1.030 49 V HN 0.590 nan 8.190 nan 0.000 0.457 50 P HA 0.269 nan 4.420 nan 0.000 0.271 50 P C -0.404 176.880 177.300 -0.027 0.000 1.218 50 P CA 0.153 63.254 63.100 0.001 0.000 0.780 50 P CB 1.075 32.761 31.700 -0.022 0.000 0.901 51 S N 1.068 116.739 115.700 -0.048 0.000 2.541 51 S HA 0.415 4.885 4.470 -0.000 0.000 0.271 51 S C 0.738 175.170 174.600 -0.279 0.000 1.133 51 S CA -0.816 57.327 58.200 -0.096 0.000 0.876 51 S CB 0.575 63.765 63.200 -0.017 0.000 1.105 51 S HN 0.386 nan 8.310 nan 0.000 0.470 52 I N 1.596 121.909 120.570 -0.429 0.000 3.564 52 I HA 0.259 4.429 4.170 -0.000 0.000 0.294 52 I C 0.708 176.489 176.117 -0.560 0.000 1.289 52 I CA 0.224 60.899 61.300 -1.041 0.000 1.325 52 I CB -0.771 36.909 38.000 -0.534 0.000 1.039 52 I HN 0.613 nan 8.210 nan 0.000 0.474 53 T N -3.597 110.912 114.554 -0.076 0.000 2.550 53 T HA 0.316 4.666 4.350 -0.000 0.000 0.256 53 T C 0.757 175.545 174.700 0.146 0.000 0.866 53 T CA -0.533 61.663 62.100 0.159 0.000 1.163 53 T CB 0.381 69.309 68.868 0.100 0.000 1.460 53 T HN -0.085 nan 8.240 nan 0.000 0.498 54 N N 1.713 120.481 118.700 0.113 0.000 2.331 54 N HA 0.052 4.792 4.740 -0.000 0.000 0.180 54 N C 0.056 175.618 175.510 0.087 0.000 1.019 54 N CA 0.888 53.996 53.050 0.097 0.000 0.881 54 N CB -0.266 38.258 38.487 0.062 0.000 0.972 54 N HN 0.670 nan 8.380 nan 0.000 0.435 55 K N -1.034 119.407 120.400 0.067 0.000 2.562 55 K HA 0.483 4.803 4.320 -0.000 0.000 0.267 55 K C -1.179 175.563 176.600 0.236 0.000 0.938 55 K CA -0.871 55.445 56.287 0.048 0.000 0.840 55 K CB 2.392 34.769 32.500 -0.205 0.000 1.390 55 K HN -0.218 nan 8.250 nan 0.000 0.428 56 R N 2.251 122.886 120.500 0.226 0.000 2.725 56 R HA 0.466 4.806 4.340 -0.000 0.000 0.277 56 R C -1.027 175.182 176.300 -0.151 0.000 0.987 56 R CA -0.790 55.368 56.100 0.096 0.000 0.901 56 R CB 1.588 31.881 30.300 -0.012 0.000 1.207 56 R HN 0.740 nan 8.270 nan 0.000 0.463 57 I N 3.443 123.682 120.570 -0.551 0.000 2.496 57 I HA 0.114 4.284 4.170 -0.000 0.000 0.285 57 I C -0.144 175.700 176.117 -0.455 0.000 1.080 57 I CA -0.248 60.625 61.300 -0.711 0.000 1.404 57 I CB 1.327 38.800 38.000 -0.878 0.000 1.403 57 I HN 0.222 nan 8.210 nan 0.000 0.539 58 V N 5.623 125.143 119.914 -0.657 0.000 2.483 58 V HA 0.574 4.694 4.120 -0.000 0.000 0.295 58 V C 0.558 176.238 176.094 -0.691 0.000 1.035 58 V CA -0.481 61.355 62.300 -0.773 0.000 0.896 58 V CB 1.657 32.710 31.823 -1.283 0.000 0.986 58 V HN 0.890 nan 8.190 nan 0.000 0.447 59 G N 2.210 110.674 108.800 -0.561 0.000 2.417 59 G HA2 0.495 4.455 3.960 -0.000 0.000 0.320 59 G HA3 0.495 4.455 3.960 -0.000 0.000 0.320 59 G C -0.871 173.611 174.900 -0.696 0.000 1.204 59 G CA -0.341 44.143 45.100 -1.027 0.000 0.923 59 G HN 0.845 nan 8.290 nan 0.000 0.466 60 C N 4.422 123.382 119.300 -0.567 0.000 2.319 60 C HA 0.652 5.112 4.460 -0.000 0.000 0.323 60 C C 0.113 174.979 174.990 -0.206 0.000 1.277 60 C CA -0.926 57.962 59.018 -0.216 0.000 1.517 60 C CB -0.766 26.998 27.740 0.040 0.000 2.206 60 C HN 0.592 nan 8.230 nan 0.000 0.486 61 I N 7.558 128.044 120.570 -0.139 0.000 2.276 61 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 61 I C 1.166 177.259 176.117 -0.040 0.000 1.109 61 I CA -0.264 60.969 61.300 -0.113 0.000 1.229 61 I CB 0.602 38.543 38.000 -0.100 0.000 1.452 61 I HN 0.788 nan 8.210 nan 0.000 0.497 62 C N 3.437 122.720 119.300 -0.029 0.000 2.440 62 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 62 C C 1.097 176.086 174.990 -0.001 0.000 1.295 62 C CA 0.479 59.500 59.018 0.004 0.000 1.738 62 C CB -1.130 26.611 27.740 0.002 0.000 1.987 62 C HN 0.631 nan 8.230 nan 0.000 0.492 63 E N -0.062 120.131 120.200 -0.011 0.000 2.317 63 E HA 0.249 4.599 4.350 -0.000 0.000 0.270 63 E C -0.781 175.811 176.600 -0.014 0.000 0.885 63 E CA -0.540 55.855 56.400 -0.009 0.000 0.760 63 E CB 1.169 30.864 29.700 -0.008 0.000 1.227 63 E HN 0.284 nan 8.360 nan 0.000 0.434 64 E N 1.635 121.829 120.200 -0.011 0.000 2.708 64 E HA -0.186 4.164 4.350 -0.000 0.000 0.260 64 E C -0.621 175.972 176.600 -0.011 0.000 0.937 64 E CA 0.999 57.393 56.400 -0.011 0.000 0.953 64 E CB 0.132 29.828 29.700 -0.008 0.000 0.915 64 E HN 0.505 nan 8.360 nan 0.000 0.487 65 D N 1.067 121.459 120.400 -0.013 0.000 2.748 65 D HA -0.176 4.464 4.640 -0.000 0.000 0.189 65 D C -0.476 175.817 176.300 -0.012 0.000 0.982 65 D CA 0.804 54.798 54.000 -0.010 0.000 1.017 65 D CB -1.135 39.661 40.800 -0.006 0.000 1.076 65 D HN 0.434 nan 8.370 nan 0.000 0.446 66 N N 0.091 118.781 118.700 -0.017 0.000 2.356 66 N HA 0.114 4.854 4.740 -0.000 0.000 0.252 66 N C 1.240 176.738 175.510 -0.020 0.000 1.241 66 N CA 1.034 54.073 53.050 -0.020 0.000 0.861 66 N CB 0.743 39.212 38.487 -0.030 0.000 1.075 66 N HN 0.268 nan 8.380 nan 0.000 0.461 67 S N -0.785 114.908 115.700 -0.011 0.000 2.503 67 S HA 0.039 4.509 4.470 -0.000 0.000 0.217 67 S C 0.580 175.179 174.600 -0.002 0.000 0.999 67 S CA 0.004 58.202 58.200 -0.003 0.000 0.914 67 S CB 0.019 63.223 63.200 0.007 0.000 0.782 67 S HN 0.436 nan 8.310 nan 0.000 0.520 68 T N 3.478 118.025 114.554 -0.012 0.000 2.737 68 T HA 0.467 4.817 4.350 -0.000 0.000 0.296 68 T C -0.290 174.364 174.700 -0.077 0.000 0.922 68 T CA -0.300 61.793 62.100 -0.012 0.000 1.079 68 T CB 1.013 69.876 68.868 -0.007 0.000 0.892 68 T HN 0.082 nan 8.240 nan 0.000 0.514 69 V N 5.519 125.358 119.914 -0.125 0.000 2.465 69 V HA 0.334 4.454 4.120 -0.000 0.000 0.279 69 V C 0.293 176.075 176.094 -0.520 0.000 1.045 69 V CA -0.942 61.117 62.300 -0.401 0.000 0.938 69 V CB 1.106 32.529 31.823 -0.666 0.000 0.986 69 V HN 0.698 nan 8.190 nan 0.000 0.467 70 I N 3.998 124.284 120.570 -0.473 0.000 2.315 70 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 70 I C -0.491 175.421 176.117 -0.341 0.000 1.006 70 I CA -0.425 60.725 61.300 -0.250 0.000 1.265 70 I CB 0.862 38.834 38.000 -0.046 0.000 1.387 70 I HN 0.669 nan 8.210 nan 0.000 0.475 71 W N 8.052 129.367 121.300 0.025 0.000 2.606 71 W HA 0.635 5.295 4.660 -0.000 0.000 0.332 71 W C -0.422 176.099 176.519 0.003 0.000 1.052 71 W CA -0.577 56.687 57.345 -0.137 0.000 1.223 71 W CB 1.634 30.997 29.460 -0.162 0.000 1.383 71 W HN 0.356 nan 8.180 nan 0.000 0.524 72 F N -0.489 119.482 119.950 0.035 0.000 2.703 72 F HA 0.548 5.075 4.527 -0.000 0.000 0.308 72 F C -1.366 174.397 175.800 -0.061 0.000 1.126 72 F CA -2.450 55.561 58.000 0.018 0.000 0.959 72 F CB 0.564 39.584 39.000 0.033 0.000 1.297 72 F HN 0.255 nan 8.300 nan 0.000 0.441 73 W N 3.456 124.834 121.300 0.130 0.000 2.304 73 W HA 0.535 5.195 4.660 -0.000 0.000 0.313 73 W C -0.465 176.060 176.519 0.010 0.000 1.323 73 W CA -0.338 56.977 57.345 -0.050 0.000 1.223 73 W CB 1.267 30.650 29.460 -0.128 0.000 1.237 73 W HN 0.560 nan 8.180 nan 0.000 0.535 74 L N 5.771 127.081 121.223 0.146 0.000 2.264 74 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 74 L C -0.172 176.716 176.870 0.031 0.000 1.044 74 L CA -0.306 54.641 54.840 0.178 0.000 0.807 74 L CB 0.020 42.142 42.059 0.105 0.000 1.192 74 L HN 0.354 nan 8.230 nan 0.000 0.425 75 H N 3.657 122.859 119.070 0.220 0.000 2.479 75 H HA 0.243 4.799 4.556 -0.000 0.000 0.335 75 H C -0.406 174.998 175.328 0.128 0.000 1.142 75 H CA -0.792 55.346 56.048 0.149 0.000 1.234 75 H CB 1.480 31.306 29.762 0.107 0.000 1.503 75 H HN 0.573 nan 8.280 nan 0.000 0.510 76 K N 1.037 121.565 120.400 0.212 0.000 2.527 76 K HA 0.130 4.450 4.320 -0.000 0.000 0.278 76 K C 0.541 177.228 176.600 0.144 0.000 0.981 76 K CA 1.124 57.503 56.287 0.154 0.000 1.009 76 K CB 0.176 32.752 32.500 0.126 0.000 0.895 76 K HN 0.969 nan 8.250 nan 0.000 0.493 77 G N 2.348 111.218 108.800 0.117 0.000 2.341 77 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.196 77 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.196 77 G C -1.027 173.933 174.900 0.101 0.000 1.231 77 G CA -0.539 44.618 45.100 0.095 0.000 1.155 77 G HN 0.667 nan 8.290 nan 0.000 0.529 78 E N 0.987 121.241 120.200 0.091 0.000 2.414 78 E HA 0.457 4.807 4.350 -0.000 0.000 0.263 78 E C 1.097 177.773 176.600 0.127 0.000 1.000 78 E CA 0.174 56.630 56.400 0.093 0.000 0.914 78 E CB 0.723 30.468 29.700 0.076 0.000 0.948 78 E HN 1.095 nan 8.360 nan 0.000 0.444 79 A N 4.161 127.065 122.820 0.141 0.000 2.555 79 A HA -0.055 4.265 4.320 -0.000 0.000 0.233 79 A C -0.065 177.631 177.584 0.187 0.000 1.060 79 A CA 0.495 52.646 52.037 0.190 0.000 0.759 79 A CB 0.337 19.466 19.000 0.216 0.000 0.995 79 A HN 0.681 nan 8.150 nan 0.000 0.506 80 Q N -0.030 119.893 119.800 0.205 0.000 2.297 80 Q HA 0.574 4.914 4.340 -0.000 0.000 0.268 80 Q C -0.516 175.513 176.000 0.048 0.000 1.045 80 Q CA -0.533 55.343 55.803 0.120 0.000 0.861 80 Q CB 1.953 30.793 28.738 0.170 0.000 1.344 80 Q HN 0.765 nan 8.270 nan 0.000 0.452 81 R N 0.023 120.436 120.500 -0.145 0.000 2.589 81 R HA 0.426 4.766 4.340 -0.000 0.000 0.293 81 R C -0.748 175.356 176.300 -0.327 0.000 0.963 81 R CA -0.770 55.178 56.100 -0.255 0.000 0.905 81 R CB 1.443 31.523 30.300 -0.367 0.000 1.144 81 R HN 0.674 nan 8.270 nan 0.000 0.459 82 C N 4.598 123.802 119.300 -0.161 0.000 2.590 82 C HA 0.115 4.575 4.460 -0.000 0.000 0.411 82 C C -0.968 173.857 174.990 -0.274 0.000 1.420 82 C CA -1.413 57.444 59.018 -0.269 0.000 1.643 82 C CB -0.056 27.774 27.740 0.151 0.000 2.528 82 C HN 0.661 nan 8.230 nan 0.000 0.606 83 P HA -0.050 nan 4.420 nan 0.000 0.234 83 P C 1.315 178.562 177.300 -0.089 0.000 1.167 83 P CA 1.278 64.268 63.100 -0.184 0.000 0.763 83 P CB 0.056 31.667 31.700 -0.150 0.000 0.835 84 S N -0.603 115.062 115.700 -0.059 0.000 2.460 84 S HA -0.032 4.438 4.470 -0.000 0.000 0.226 84 S C 1.746 176.332 174.600 -0.023 0.000 1.057 84 S CA 0.992 59.175 58.200 -0.027 0.000 0.948 84 S CB -0.682 62.512 63.200 -0.011 0.000 0.822 84 S HN 0.341 nan 8.310 nan 0.000 0.512 85 C N -0.343 118.949 119.300 -0.014 0.000 3.336 85 C HA 0.762 5.222 4.460 -0.000 0.000 0.291 85 C C 1.872 176.850 174.990 -0.019 0.000 1.363 85 C CA 0.073 59.087 59.018 -0.006 0.000 1.737 85 C CB -0.427 27.321 27.740 0.013 0.000 2.274 85 C HN 0.865 nan 8.230 nan 0.000 0.663 86 G N 1.823 110.592 108.800 -0.052 0.000 2.184 86 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 86 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 86 G C 0.295 175.106 174.900 -0.148 0.000 0.975 86 G CA 1.120 46.155 45.100 -0.109 0.000 0.642 86 G HN 1.391 nan 8.290 nan 0.000 0.536 87 T N -0.783 113.747 114.554 -0.040 0.000 2.937 87 T HA 0.401 4.751 4.350 -0.000 0.000 0.316 87 T C 0.361 174.973 174.700 -0.147 0.000 1.079 87 T CA 0.509 62.580 62.100 -0.048 0.000 1.131 87 T CB 0.659 69.489 68.868 -0.063 0.000 1.000 87 T HN 0.414 nan 8.240 nan 0.000 0.549 88 H N 1.483 120.442 119.070 -0.184 0.000 2.473 88 H HA 0.539 5.095 4.556 -0.000 0.000 0.327 88 H C -0.931 174.210 175.328 -0.313 0.000 1.105 88 H CA -0.114 55.865 56.048 -0.114 0.000 1.280 88 H CB 0.706 30.427 29.762 -0.068 0.000 1.450 88 H HN 0.673 nan 8.280 nan 0.000 0.492 89 Y N 0.760 121.171 120.300 0.186 0.000 2.477 89 Y HA 0.380 4.930 4.550 -0.000 0.000 0.347 89 Y C -0.149 175.847 175.900 0.159 0.000 0.981 89 Y CA -0.963 57.237 58.100 0.168 0.000 1.033 89 Y CB 2.006 40.589 38.460 0.205 0.000 1.245 89 Y HN 0.395 nan 8.280 nan 0.000 0.455 90 K N 2.928 123.489 120.400 0.269 0.000 2.507 90 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 90 K C -1.867 174.832 176.600 0.165 0.000 0.943 90 K CA -0.878 55.524 56.287 0.193 0.000 0.794 90 K CB 1.774 34.352 32.500 0.131 0.000 1.188 90 K HN 0.676 nan 8.250 nan 0.000 0.428 91 L N 4.855 126.170 121.223 0.153 0.000 2.367 91 L HA 0.216 4.556 4.340 -0.000 0.000 0.275 91 L C -0.523 176.408 176.870 0.101 0.000 1.129 91 L CA 0.019 54.931 54.840 0.121 0.000 0.839 91 L CB 1.212 43.344 42.059 0.121 0.000 1.133 91 L HN 0.387 nan 8.230 nan 0.000 0.453 92 V N 4.247 124.212 119.914 0.084 0.000 2.276 92 V HA 0.541 4.661 4.120 -0.000 0.000 0.268 92 V C -2.464 173.680 176.094 0.082 0.000 1.032 92 V CA -1.974 60.372 62.300 0.077 0.000 0.810 92 V CB 0.509 32.370 31.823 0.063 0.000 1.060 92 V HN 0.672 nan 8.190 nan 0.000 0.446 93 P HA 0.271 nan 4.420 nan 0.000 0.260 93 P C -0.036 177.384 177.300 0.201 0.000 1.185 93 P CA 1.077 64.279 63.100 0.170 0.000 0.763 93 P CB -0.022 31.836 31.700 0.263 0.000 0.776 94 H N 0.585 119.665 119.070 0.017 0.000 2.947 94 H HA -0.153 4.403 4.556 -0.000 0.000 0.201 94 H C 0.654 175.985 175.328 0.005 0.000 1.183 94 H CA 0.655 56.708 56.048 0.009 0.000 0.879 94 H CB -0.903 28.869 29.762 0.017 0.000 1.701 94 H HN 0.388 nan 8.280 nan 0.000 0.314 95 Q N -1.370 118.670 119.800 0.399 0.000 4.857 95 Q HA -0.218 4.122 4.340 -0.000 0.000 0.262 95 Q C 1.289 177.350 176.000 0.101 0.000 2.403 95 Q CA 3.336 59.279 55.803 0.234 0.000 0.436 95 Q CB -1.571 27.259 28.738 0.154 0.000 0.597 95 Q HN 1.073 nan 8.270 nan 0.000 0.603 96 L N -1.592 119.608 121.223 -0.039 0.000 4.142 96 L HA -0.324 4.016 4.340 -0.000 0.000 0.053 96 L C -0.020 176.719 176.870 -0.218 0.000 3.897 96 L CA 3.021 57.770 54.840 -0.151 0.000 1.100 96 L CB -1.624 40.313 42.059 -0.204 0.000 3.275 96 L HN 1.050 nan 8.230 nan 0.000 0.858 97 A N -0.131 122.590 122.820 -0.164 0.000 2.309 97 A HA 0.533 4.853 4.320 -0.000 0.000 0.290 97 A C -0.312 177.197 177.584 -0.126 0.000 1.206 97 A CA 0.134 52.048 52.037 -0.206 0.000 0.850 97 A CB -0.226 18.729 19.000 -0.075 0.000 1.118 97 A HN 0.585 nan 8.150 nan 0.000 0.523 98 H N 0.000 119.089 119.070 0.031 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.064 56.048 0.026 0.000 1.023 98 H CB 0.000 29.774 29.762 0.021 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496