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 3ag1_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 -1.022 114.678 115.700 0.000 0.000 2.563 2 S HA 0.835 5.305 4.470 -0.000 0.000 0.279 2 S C -0.349 174.251 174.600 0.000 0.000 1.155 2 S CA -0.073 58.128 58.200 0.000 0.000 0.928 2 S CB 1.104 64.304 63.200 0.000 0.000 1.107 2 S HN 2.035 nan 8.310 nan 0.000 0.462 3 G N 0.160 108.960 108.800 0.000 0.000 2.451 3 G HA2 0.748 4.708 3.960 -0.000 0.000 0.292 3 G HA3 0.748 4.708 3.960 -0.000 0.000 0.292 3 G C -0.279 174.621 174.900 0.000 0.000 1.427 3 G CA -0.022 45.078 45.100 0.000 0.000 0.792 3 G HN 1.208 nan 8.290 nan 0.000 0.498 4 G N -1.972 106.828 108.800 0.000 0.000 3.407 4 G HA2 0.652 4.612 3.960 -0.000 0.000 0.187 4 G HA3 0.652 4.612 3.960 -0.000 0.000 0.187 4 G C 1.079 175.979 174.900 0.000 0.000 1.262 4 G CA 0.859 45.959 45.100 0.000 0.000 0.808 4 G HN 2.379 nan 8.290 nan 0.000 0.687 5 G N -2.043 106.757 108.800 0.000 0.000 2.195 5 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.246 5 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.246 5 G C 0.143 175.043 174.900 -0.000 0.000 0.984 5 G CA 0.373 45.473 45.100 -0.000 0.000 0.633 5 G HN 1.236 nan 8.290 nan 0.000 0.525 6 V N 3.571 123.485 119.914 -0.000 0.000 2.407 6 V HA 0.531 4.651 4.120 -0.000 0.000 0.278 6 V C -0.782 175.312 176.094 -0.001 0.000 1.037 6 V CA -1.214 61.086 62.300 -0.001 0.000 0.900 6 V CB 1.304 33.127 31.823 -0.001 0.000 0.983 6 V HN 0.313 nan 8.190 nan 0.000 0.459 7 P HA 0.291 nan 4.420 nan 0.000 0.272 7 P C -0.222 177.078 177.300 -0.001 0.000 1.240 7 P CA -0.171 62.929 63.100 -0.001 0.000 0.791 7 P CB 0.496 32.196 31.700 -0.001 0.000 0.978 8 T N -2.924 111.629 114.554 -0.000 0.000 2.944 8 T HA 0.242 4.592 4.350 -0.000 0.000 0.284 8 T C 0.777 175.477 174.700 -0.000 0.000 1.010 8 T CA -0.609 61.491 62.100 0.000 0.000 1.025 8 T CB 0.881 69.750 68.868 0.001 0.000 1.079 8 T HN 0.170 nan 8.240 nan 0.000 0.516 9 D N 0.222 120.622 120.400 -0.001 0.000 2.144 9 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 9 D C 1.839 178.140 176.300 0.000 0.000 0.984 9 D CA 1.471 55.470 54.000 -0.002 0.000 0.834 9 D CB -0.226 40.573 40.800 -0.002 0.000 0.955 9 D HN 0.864 nan 8.370 nan 0.000 0.465 10 E N 1.403 121.604 120.200 0.002 0.000 2.118 10 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 10 E C 1.649 178.251 176.600 0.004 0.000 0.992 10 E CA 1.438 57.840 56.400 0.004 0.000 0.804 10 E CB -0.075 29.628 29.700 0.005 0.000 0.741 10 E HN 0.344 nan 8.360 nan 0.000 0.458 11 E N -0.590 119.611 120.200 0.003 0.000 2.158 11 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 11 E C 1.881 178.481 176.600 0.001 0.000 0.982 11 E CA 1.067 57.469 56.400 0.002 0.000 0.823 11 E CB 0.048 29.749 29.700 0.002 0.000 0.766 11 E HN 0.311 nan 8.360 nan 0.000 0.468 12 Q N -0.258 119.541 119.800 -0.001 0.000 2.211 12 Q HA 0.249 4.589 4.340 -0.000 0.000 0.242 12 Q C -0.239 175.758 176.000 -0.005 0.000 0.825 12 Q CA -0.119 55.682 55.803 -0.003 0.000 0.951 12 Q CB 0.908 29.644 28.738 -0.003 0.000 1.130 12 Q HN 0.113 nan 8.270 nan 0.000 0.496 13 A N 0.754 123.570 122.820 -0.006 0.000 2.520 13 A HA 0.341 4.661 4.320 -0.000 0.000 0.245 13 A C 0.117 177.694 177.584 -0.011 0.000 1.072 13 A CA 0.566 52.597 52.037 -0.010 0.000 0.761 13 A CB 0.619 19.613 19.000 -0.010 0.000 1.004 13 A HN 0.235 nan 8.150 nan 0.000 0.499 14 T N 0.978 115.522 114.554 -0.016 0.000 2.773 14 T HA 0.678 5.028 4.350 -0.000 0.000 0.278 14 T C 0.955 175.638 174.700 -0.029 0.000 1.011 14 T CA 1.061 63.151 62.100 -0.017 0.000 1.014 14 T CB 0.667 69.527 68.868 -0.014 0.000 1.293 14 T HN 2.485 nan 8.240 nan 0.000 0.554 15 G N 1.054 109.837 108.800 -0.028 0.000 2.594 15 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.297 15 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.297 15 G C 0.830 175.686 174.900 -0.072 0.000 1.273 15 G CA 0.590 45.663 45.100 -0.044 0.000 0.974 15 G HN 0.960 nan 8.290 nan 0.000 0.552 16 L N 1.078 122.230 121.223 -0.118 0.000 2.131 16 L HA 0.085 4.425 4.340 -0.000 0.000 0.210 16 L C 2.696 179.457 176.870 -0.181 0.000 1.092 16 L CA 2.972 57.683 54.840 -0.216 0.000 0.759 16 L CB -0.707 41.184 42.059 -0.280 0.000 0.903 16 L HN 0.828 nan 8.230 nan 0.000 0.435 17 E N -0.472 119.661 120.200 -0.113 0.000 2.051 17 E HA -0.315 4.035 4.350 -0.000 0.000 0.192 17 E C 2.429 178.998 176.600 -0.051 0.000 0.991 17 E CA 1.382 57.736 56.400 -0.078 0.000 0.799 17 E CB -0.230 29.439 29.700 -0.053 0.000 0.748 17 E HN 0.475 nan 8.360 nan 0.000 0.449 18 R N 0.504 120.980 120.500 -0.039 0.000 2.091 18 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 18 R C 2.185 178.483 176.300 -0.003 0.000 1.136 18 R CA 1.860 57.950 56.100 -0.016 0.000 0.959 18 R CB -0.105 30.189 30.300 -0.010 0.000 0.856 18 R HN 0.271 nan 8.270 nan 0.000 0.437 19 E N -0.206 119.985 120.200 -0.014 0.000 2.085 19 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 19 E C 2.016 178.657 176.600 0.068 0.000 0.994 19 E CA 1.630 58.052 56.400 0.036 0.000 0.801 19 E CB 0.009 29.736 29.700 0.045 0.000 0.743 19 E HN 0.201 nan 8.360 nan 0.000 0.453 20 V N 1.675 121.594 119.914 0.009 0.000 2.343 20 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 20 V C 2.408 178.532 176.094 0.051 0.000 1.051 20 V CA 1.929 64.262 62.300 0.055 0.000 1.036 20 V CB -0.407 31.409 31.823 -0.011 0.000 0.654 20 V HN 0.361 nan 8.190 nan 0.000 0.451 21 M N -0.697 118.917 119.600 0.023 0.000 2.086 21 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 21 M C 2.106 178.424 176.300 0.031 0.000 1.067 21 M CA 2.036 57.349 55.300 0.021 0.000 1.116 21 M CB -0.162 32.444 32.600 0.009 0.000 1.348 21 M HN 0.252 nan 8.290 nan 0.000 0.407 22 L N 0.308 121.553 121.223 0.036 0.000 2.056 22 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 22 L C 2.862 179.762 176.870 0.049 0.000 1.078 22 L CA 1.114 55.978 54.840 0.040 0.000 0.749 22 L CB -1.072 41.013 42.059 0.043 0.000 0.901 22 L HN 0.431 nan 8.230 nan 0.000 0.433 23 A N 0.205 123.064 122.820 0.065 0.000 1.940 23 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 23 A C 2.486 180.101 177.584 0.052 0.000 1.176 23 A CA 1.833 53.910 52.037 0.066 0.000 0.631 23 A CB -0.674 18.382 19.000 0.094 0.000 0.814 23 A HN 0.415 nan 8.150 nan 0.000 0.446 24 A N -0.521 122.329 122.820 0.050 0.000 2.015 24 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 24 A C 2.199 179.802 177.584 0.031 0.000 1.163 24 A CA 1.504 53.564 52.037 0.040 0.000 0.646 24 A CB -0.403 18.619 19.000 0.036 0.000 0.806 24 A HN 0.597 nan 8.150 nan 0.000 0.448 25 R N -0.018 120.501 120.500 0.031 0.000 2.200 25 R HA 0.051 4.391 4.340 -0.000 0.000 0.208 25 R C 0.953 177.268 176.300 0.026 0.000 1.033 25 R CA 0.998 57.113 56.100 0.025 0.000 1.000 25 R CB -0.118 30.197 30.300 0.025 0.000 0.906 25 R HN 0.374 nan 8.270 nan 0.000 0.462 26 K N 0.031 120.449 120.400 0.031 0.000 2.476 26 K HA 0.134 4.454 4.320 -0.000 0.000 0.196 26 K C 0.412 177.028 176.600 0.027 0.000 1.025 26 K CA 0.489 56.794 56.287 0.030 0.000 1.138 26 K CB 0.646 33.169 32.500 0.038 0.000 0.860 26 K HN 0.409 nan 8.250 nan 0.000 0.515 27 G N 2.268 111.083 108.800 0.025 0.000 2.283 27 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.280 27 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.280 27 G C -0.362 174.551 174.900 0.022 0.000 1.029 27 G CA 0.361 45.474 45.100 0.022 0.000 0.840 27 G HN 0.403 nan 8.290 nan 0.000 0.505 28 Q N -0.824 118.991 119.800 0.025 0.000 2.257 28 Q HA 0.567 4.907 4.340 -0.000 0.000 0.262 28 Q C -0.717 175.294 176.000 0.018 0.000 0.997 28 Q CA -0.761 55.053 55.803 0.019 0.000 0.873 28 Q CB 1.578 30.327 28.738 0.019 0.000 1.312 28 Q HN 0.134 nan 8.270 nan 0.000 0.450 29 D N 1.109 121.509 120.400 0.001 0.000 2.749 29 D HA 0.206 4.846 4.640 -0.000 0.000 0.338 29 D C -1.780 174.490 176.300 -0.051 0.000 1.236 29 D CA -1.866 52.136 54.000 0.003 0.000 0.845 29 D CB 0.795 41.602 40.800 0.012 0.000 1.080 29 D HN 0.263 nan 8.370 nan 0.000 0.497 30 P HA -0.101 nan 4.420 nan 0.000 0.223 30 P C 0.497 177.446 177.300 -0.584 0.000 1.151 30 P CA 0.756 63.647 63.100 -0.348 0.000 0.787 30 P CB 0.070 31.511 31.700 -0.432 0.000 0.788 31 Y N -0.750 119.546 120.300 -0.006 0.000 2.507 31 Y HA 0.248 4.798 4.550 -0.000 0.000 0.254 31 Y C 0.740 176.637 175.900 -0.006 0.000 1.171 31 Y CA -0.379 57.717 58.100 -0.007 0.000 1.238 31 Y CB -0.315 38.140 38.460 -0.008 0.000 1.148 31 Y HN -0.109 nan 8.280 nan 0.000 0.525 32 N N 0.437 119.170 118.700 0.054 0.000 2.754 32 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 32 N C 0.747 176.288 175.510 0.052 0.000 1.093 32 N CA 0.826 53.896 53.050 0.034 0.000 0.699 32 N CB -1.382 37.116 38.487 0.019 0.000 1.016 32 N HN 0.460 nan 8.380 nan 0.000 0.552 33 I N -0.054 120.555 120.570 0.066 0.000 2.439 33 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 33 I C 1.184 177.321 176.117 0.033 0.000 1.139 33 I CA 1.097 62.428 61.300 0.052 0.000 1.438 33 I CB 0.106 38.141 38.000 0.059 0.000 1.085 33 I HN 0.121 nan 8.210 nan 0.000 0.427 34 L N 0.380 121.620 121.223 0.028 0.000 2.344 34 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 34 L C 0.244 177.124 176.870 0.017 0.000 1.035 34 L CA -0.853 53.999 54.840 0.021 0.000 0.807 34 L CB 1.201 43.272 42.059 0.019 0.000 1.237 34 L HN -0.047 nan 8.230 nan 0.000 0.442 35 A N 2.594 125.423 122.820 0.014 0.000 2.409 35 A HA 0.547 4.867 4.320 -0.000 0.000 0.267 35 A C -2.094 175.498 177.584 0.013 0.000 1.127 35 A CA -1.104 50.941 52.037 0.012 0.000 0.795 35 A CB -0.606 18.401 19.000 0.010 0.000 1.061 35 A HN 0.483 nan 8.150 nan 0.000 0.502 36 P HA 0.200 nan 4.420 nan 0.000 0.268 36 P C -0.485 176.825 177.300 0.018 0.000 1.205 36 P CA -0.329 62.782 63.100 0.018 0.000 0.771 36 P CB 0.475 32.190 31.700 0.025 0.000 0.858 37 K N 1.900 122.309 120.400 0.014 0.000 2.298 37 K HA 0.457 4.777 4.320 -0.000 0.000 0.280 37 K C -0.113 176.494 176.600 0.011 0.000 1.032 37 K CA -0.294 56.000 56.287 0.011 0.000 0.958 37 K CB 0.100 32.604 32.500 0.006 0.000 0.978 37 K HN 0.573 nan 8.250 nan 0.000 0.472 38 A N 3.282 126.106 122.820 0.007 0.000 2.462 38 A HA 0.272 4.592 4.320 -0.000 0.000 0.243 38 A C 0.558 178.132 177.584 -0.017 0.000 1.076 38 A CA 0.230 52.264 52.037 -0.005 0.000 0.773 38 A CB -0.383 18.612 19.000 -0.008 0.000 1.010 38 A HN 0.908 nan 8.150 nan 0.000 0.493 39 T N -0.847 113.687 114.554 -0.033 0.000 2.865 39 T HA 0.347 4.697 4.350 -0.000 0.000 0.302 39 T C 1.433 176.106 174.700 -0.045 0.000 1.078 39 T CA 0.293 62.371 62.100 -0.036 0.000 0.942 39 T CB 0.202 69.045 68.868 -0.041 0.000 1.387 39 T HN 1.197 nan 8.240 nan 0.000 0.557 40 S N -1.210 114.466 115.700 -0.041 0.000 2.489 40 S HA 0.273 4.743 4.470 -0.000 0.000 0.228 40 S C 1.964 176.537 174.600 -0.044 0.000 0.995 40 S CA 0.479 58.657 58.200 -0.036 0.000 0.934 40 S CB -1.133 62.050 63.200 -0.028 0.000 0.771 40 S HN 2.086 nan 8.310 nan 0.000 0.522 41 G N 1.798 110.559 108.800 -0.065 0.000 2.153 41 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 41 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 41 G C 0.270 175.198 174.900 0.047 0.000 0.994 41 G CA 0.587 45.640 45.100 -0.079 0.000 0.698 41 G HN 1.169 nan 8.290 nan 0.000 0.521 42 T N -2.486 112.064 114.554 -0.006 0.000 2.726 42 T HA 0.443 4.793 4.350 -0.000 0.000 0.294 42 T C 1.475 175.982 174.700 -0.322 0.000 1.013 42 T CA 0.596 62.662 62.100 -0.056 0.000 0.996 42 T CB 1.426 70.249 68.868 -0.073 0.000 1.016 42 T HN 0.334 nan 8.240 nan 0.000 0.529 43 K N 0.038 120.056 120.400 -0.636 0.000 2.211 43 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 43 K C 1.682 178.085 176.600 -0.329 0.000 1.050 43 K CA 1.440 57.225 56.287 -0.837 0.000 0.945 43 K CB -0.114 31.999 32.500 -0.645 0.000 0.732 43 K HN 0.658 nan 8.250 nan 0.000 0.451 44 E N 0.466 120.543 120.200 -0.205 0.000 2.299 44 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 44 E C -0.040 176.507 176.600 -0.088 0.000 0.998 44 E CA 0.835 57.167 56.400 -0.113 0.000 0.851 44 E CB 0.260 29.911 29.700 -0.082 0.000 0.795 44 E HN 0.248 nan 8.360 nan 0.000 0.492 45 D N 0.065 120.407 120.400 -0.097 0.000 2.861 45 D HA 0.115 4.755 4.640 -0.000 0.000 0.357 45 D C -2.692 173.572 176.300 -0.061 0.000 1.250 45 D CA -2.414 51.549 54.000 -0.063 0.000 0.802 45 D CB 0.457 41.226 40.800 -0.052 0.000 1.141 45 D HN -0.126 nan 8.370 nan 0.000 0.489 46 P HA 0.128 nan 4.420 nan 0.000 0.274 46 P C -0.181 177.091 177.300 -0.047 0.000 1.237 46 P CA -0.439 62.640 63.100 -0.034 0.000 0.793 46 P CB 0.745 32.458 31.700 0.021 0.000 0.977 47 N N 1.743 120.374 118.700 -0.115 0.000 2.440 47 N HA 0.046 4.786 4.740 -0.000 0.000 0.265 47 N C -0.312 175.233 175.510 0.058 0.000 1.239 47 N CA 0.064 53.082 53.050 -0.053 0.000 0.909 47 N CB 0.064 38.473 38.487 -0.131 0.000 1.066 47 N HN 0.290 nan 8.380 nan 0.000 0.474 48 L N 3.415 124.669 121.223 0.052 0.000 2.260 48 L HA 0.280 4.620 4.340 -0.000 0.000 0.289 48 L C 0.074 176.986 176.870 0.071 0.000 1.057 48 L CA -0.461 54.415 54.840 0.060 0.000 0.811 48 L CB 0.940 43.020 42.059 0.035 0.000 1.184 48 L HN 0.176 nan 8.230 nan 0.000 0.429 49 V N 6.841 126.805 119.914 0.083 0.000 2.313 49 V HA 0.343 4.463 4.120 -0.000 0.000 0.278 49 V C -2.021 174.086 176.094 0.022 0.000 1.017 49 V CA -1.666 60.672 62.300 0.063 0.000 0.823 49 V CB 1.575 33.446 31.823 0.080 0.000 1.010 49 V HN 0.606 nan 8.190 nan 0.000 0.443 50 P HA 0.265 nan 4.420 nan 0.000 0.271 50 P C -0.419 176.856 177.300 -0.042 0.000 1.218 50 P CA 0.216 63.303 63.100 -0.021 0.000 0.780 50 P CB 0.901 32.585 31.700 -0.027 0.000 0.901 51 S N 0.965 116.620 115.700 -0.075 0.000 2.541 51 S HA 0.421 4.891 4.470 -0.000 0.000 0.271 51 S C 0.761 175.274 174.600 -0.145 0.000 1.133 51 S CA -0.787 57.358 58.200 -0.092 0.000 0.876 51 S CB 0.571 63.715 63.200 -0.092 0.000 1.105 51 S HN 0.396 nan 8.310 nan 0.000 0.470 52 I N 1.200 121.715 120.570 -0.091 0.000 3.428 52 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 52 I C 0.665 176.749 176.117 -0.054 0.000 1.287 52 I CA 0.176 61.450 61.300 -0.043 0.000 1.396 52 I CB -0.574 37.443 38.000 0.029 0.000 1.062 52 I HN 0.517 nan 8.210 nan 0.000 0.471 53 T N -0.694 113.790 114.554 -0.116 0.000 2.598 53 T HA 0.316 4.666 4.350 -0.000 0.000 0.254 53 T C 0.723 175.343 174.700 -0.133 0.000 0.889 53 T CA -0.290 61.781 62.100 -0.049 0.000 1.091 53 T CB 0.387 69.262 68.868 0.013 0.000 1.437 53 T HN 0.281 nan 8.240 nan 0.000 0.542 54 N N 0.859 119.539 118.700 -0.033 0.000 2.236 54 N HA 0.134 4.874 4.740 -0.000 0.000 0.196 54 N C -0.187 175.321 175.510 -0.004 0.000 1.114 54 N CA -0.389 52.654 53.050 -0.011 0.000 0.859 54 N CB 0.522 39.036 38.487 0.046 0.000 0.982 54 N HN 0.667 nan 8.380 nan 0.000 0.493 55 K N 0.062 120.448 120.400 -0.024 0.000 2.568 55 K HA 0.510 4.830 4.320 -0.000 0.000 0.273 55 K C -1.521 175.171 176.600 0.153 0.000 0.951 55 K CA -1.000 55.267 56.287 -0.034 0.000 0.854 55 K CB 2.507 34.843 32.500 -0.273 0.000 1.424 55 K HN -0.053 nan 8.250 nan 0.000 0.427 56 R N 2.066 122.686 120.500 0.200 0.000 2.604 56 R HA 0.405 4.745 4.340 -0.000 0.000 0.270 56 R C -1.378 174.838 176.300 -0.140 0.000 1.052 56 R CA -0.709 55.452 56.100 0.101 0.000 0.902 56 R CB 1.566 31.859 30.300 -0.012 0.000 1.233 56 R HN 0.767 nan 8.270 nan 0.000 0.455 57 I N 3.614 123.882 120.570 -0.503 0.000 2.496 57 I HA 0.169 4.339 4.170 -0.000 0.000 0.285 57 I C -0.183 175.650 176.117 -0.474 0.000 1.080 57 I CA -0.445 60.425 61.300 -0.718 0.000 1.404 57 I CB 1.477 38.941 38.000 -0.892 0.000 1.403 57 I HN 0.237 nan 8.210 nan 0.000 0.539 58 V N 5.587 125.084 119.914 -0.696 0.000 2.435 58 V HA 0.545 4.665 4.120 -0.000 0.000 0.290 58 V C 0.552 176.203 176.094 -0.739 0.000 1.030 58 V CA -0.524 61.289 62.300 -0.813 0.000 0.881 58 V CB 1.600 32.607 31.823 -1.359 0.000 0.983 58 V HN 0.891 nan 8.190 nan 0.000 0.445 59 G N 2.382 110.843 108.800 -0.566 0.000 2.368 59 G HA2 0.462 4.422 3.960 -0.000 0.000 0.320 59 G HA3 0.462 4.422 3.960 -0.000 0.000 0.320 59 G C -0.712 173.806 174.900 -0.638 0.000 1.158 59 G CA -0.321 44.184 45.100 -0.990 0.000 0.912 59 G HN 0.816 nan 8.290 nan 0.000 0.456 60 C N 4.580 123.596 119.300 -0.474 0.000 2.281 60 C HA 0.580 5.040 4.460 -0.000 0.000 0.325 60 C C 0.420 175.293 174.990 -0.194 0.000 1.282 60 C CA -0.950 57.971 59.018 -0.163 0.000 1.640 60 C CB -1.002 26.791 27.740 0.089 0.000 2.288 60 C HN 0.590 nan 8.230 nan 0.000 0.507 61 I N 7.773 128.263 120.570 -0.133 0.000 2.241 61 I HA 0.147 4.317 4.170 -0.000 0.000 0.294 61 I C 1.255 177.345 176.117 -0.045 0.000 1.145 61 I CA -0.288 60.948 61.300 -0.107 0.000 1.261 61 I CB 0.296 38.241 38.000 -0.092 0.000 1.475 61 I HN 0.779 nan 8.210 nan 0.000 0.533 62 C N 3.429 122.706 119.300 -0.039 0.000 2.425 62 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 62 C C 1.154 176.137 174.990 -0.012 0.000 1.280 62 C CA 0.616 59.628 59.018 -0.010 0.000 1.744 62 C CB -1.244 26.488 27.740 -0.013 0.000 1.989 62 C HN 0.667 nan 8.230 nan 0.000 0.491 63 E N -0.725 119.463 120.200 -0.020 0.000 2.367 63 E HA 0.272 4.622 4.350 -0.000 0.000 0.273 63 E C -0.803 175.786 176.600 -0.018 0.000 0.903 63 E CA -0.543 55.848 56.400 -0.016 0.000 0.764 63 E CB 1.279 30.971 29.700 -0.014 0.000 1.252 63 E HN 0.251 nan 8.360 nan 0.000 0.446 64 E N 1.467 121.658 120.200 -0.014 0.000 2.414 64 E HA -0.086 4.264 4.350 -0.000 0.000 0.263 64 E C -0.632 175.960 176.600 -0.013 0.000 1.000 64 E CA 0.422 56.814 56.400 -0.013 0.000 0.914 64 E CB 0.263 29.958 29.700 -0.009 0.000 0.948 64 E HN 0.470 nan 8.360 nan 0.000 0.444 65 D N 1.325 121.717 120.400 -0.014 0.000 3.046 65 D HA -0.203 4.437 4.640 -0.000 0.000 0.210 65 D C -0.531 175.762 176.300 -0.013 0.000 1.124 65 D CA 0.736 54.729 54.000 -0.011 0.000 0.986 65 D CB -1.369 39.426 40.800 -0.007 0.000 1.118 65 D HN 0.462 nan 8.370 nan 0.000 0.416 66 N N 0.108 118.797 118.700 -0.019 0.000 2.356 66 N HA 0.062 4.802 4.740 -0.000 0.000 0.252 66 N C 1.250 176.747 175.510 -0.021 0.000 1.241 66 N CA 1.005 54.042 53.050 -0.022 0.000 0.861 66 N CB 0.673 39.139 38.487 -0.035 0.000 1.075 66 N HN 0.260 nan 8.380 nan 0.000 0.461 67 S N -0.709 114.983 115.700 -0.012 0.000 2.548 67 S HA 0.083 4.553 4.470 -0.000 0.000 0.215 67 S C 0.520 175.119 174.600 -0.001 0.000 0.976 67 S CA -0.056 58.141 58.200 -0.004 0.000 0.908 67 S CB 0.176 63.379 63.200 0.005 0.000 0.781 67 S HN 0.396 nan 8.310 nan 0.000 0.519 68 T N 2.984 117.529 114.554 -0.015 0.000 2.758 68 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 68 T C -0.345 174.303 174.700 -0.088 0.000 0.981 68 T CA -0.443 61.649 62.100 -0.014 0.000 0.965 68 T CB 1.566 70.436 68.868 0.002 0.000 0.927 68 T HN 0.081 nan 8.240 nan 0.000 0.448 69 V N 5.029 124.851 119.914 -0.153 0.000 2.546 69 V HA 0.307 4.427 4.120 -0.000 0.000 0.284 69 V C 0.324 176.077 176.094 -0.570 0.000 1.050 69 V CA -0.859 61.167 62.300 -0.458 0.000 0.981 69 V CB 0.876 32.247 31.823 -0.752 0.000 0.990 69 V HN 0.699 nan 8.190 nan 0.000 0.474 70 I N 3.832 124.100 120.570 -0.503 0.000 2.312 70 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 70 I C -0.386 175.510 176.117 -0.368 0.000 1.031 70 I CA -0.383 60.760 61.300 -0.262 0.000 1.293 70 I CB 0.569 38.535 38.000 -0.057 0.000 1.403 70 I HN 0.674 nan 8.210 nan 0.000 0.484 71 W N 8.390 129.704 121.300 0.024 0.000 2.469 71 W HA 0.605 5.265 4.660 -0.000 0.000 0.320 71 W C -0.258 176.252 176.519 -0.015 0.000 1.086 71 W CA -0.601 56.663 57.345 -0.135 0.000 1.211 71 W CB 1.307 30.664 29.460 -0.172 0.000 1.298 71 W HN 0.367 nan 8.180 nan 0.000 0.525 72 F N -0.520 119.441 119.950 0.020 0.000 2.719 72 F HA 0.523 5.050 4.527 -0.000 0.000 0.309 72 F C -1.327 174.409 175.800 -0.106 0.000 1.138 72 F CA -2.559 55.435 58.000 -0.010 0.000 0.943 72 F CB 0.635 39.652 39.000 0.030 0.000 1.304 72 F HN 0.247 nan 8.300 nan 0.000 0.445 73 W N 3.461 124.818 121.300 0.095 0.000 2.356 73 W HA 0.524 5.184 4.660 -0.000 0.000 0.311 73 W C -0.465 176.051 176.519 -0.006 0.000 1.328 73 W CA -0.418 56.888 57.345 -0.064 0.000 1.251 73 W CB 1.314 30.741 29.460 -0.054 0.000 1.280 73 W HN 0.537 nan 8.180 nan 0.000 0.524 74 L N 5.997 127.285 121.223 0.108 0.000 2.265 74 L HA 0.320 4.660 4.340 -0.000 0.000 0.288 74 L C -0.101 176.758 176.870 -0.017 0.000 1.058 74 L CA -0.269 54.658 54.840 0.145 0.000 0.809 74 L CB 0.025 42.134 42.059 0.084 0.000 1.179 74 L HN 0.342 nan 8.230 nan 0.000 0.429 75 H N 3.885 123.073 119.070 0.197 0.000 2.467 75 H HA 0.185 4.741 4.556 -0.000 0.000 0.331 75 H C -0.371 175.014 175.328 0.095 0.000 1.120 75 H CA -0.749 55.372 56.048 0.121 0.000 1.270 75 H CB 1.303 31.118 29.762 0.089 0.000 1.466 75 H HN 0.584 nan 8.280 nan 0.000 0.504 76 K N 1.691 122.188 120.400 0.162 0.000 2.530 76 K HA 0.087 4.407 4.320 -0.000 0.000 0.280 76 K C 0.378 177.051 176.600 0.122 0.000 1.004 76 K CA 0.985 57.338 56.287 0.110 0.000 1.071 76 K CB 0.015 32.563 32.500 0.080 0.000 0.876 76 K HN 0.963 nan 8.250 nan 0.000 0.487 77 G N 2.863 111.722 108.800 0.100 0.000 2.247 77 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.229 77 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.229 77 G C -1.184 173.771 174.900 0.091 0.000 1.345 77 G CA -0.721 44.433 45.100 0.090 0.000 1.100 77 G HN 0.615 nan 8.290 nan 0.000 0.473 78 E N 0.373 120.626 120.200 0.089 0.000 2.371 78 E HA 0.512 4.862 4.350 -0.000 0.000 0.257 78 E C 0.826 177.501 176.600 0.125 0.000 1.134 78 E CA 0.138 56.592 56.400 0.090 0.000 0.919 78 E CB 1.255 31.000 29.700 0.076 0.000 1.025 78 E HN 0.885 nan 8.360 nan 0.000 0.438 79 A N 2.380 125.282 122.820 0.136 0.000 2.462 79 A HA 0.082 4.402 4.320 -0.000 0.000 0.243 79 A C -0.147 177.560 177.584 0.206 0.000 1.076 79 A CA 0.229 52.380 52.037 0.190 0.000 0.773 79 A CB 0.354 19.481 19.000 0.211 0.000 1.010 79 A HN 0.536 nan 8.150 nan 0.000 0.493 80 Q N 0.327 120.263 119.800 0.226 0.000 2.378 80 Q HA 0.632 4.973 4.340 -0.000 0.000 0.276 80 Q C -0.657 175.400 176.000 0.095 0.000 1.083 80 Q CA -0.742 55.153 55.803 0.153 0.000 0.856 80 Q CB 1.885 30.733 28.738 0.183 0.000 1.383 80 Q HN 0.774 nan 8.270 nan 0.000 0.458 81 R N -0.262 120.178 120.500 -0.099 0.000 2.740 81 R HA 0.444 4.784 4.340 -0.000 0.000 0.282 81 R C -0.913 175.172 176.300 -0.358 0.000 0.969 81 R CA -0.791 55.172 56.100 -0.228 0.000 0.918 81 R CB 1.664 31.762 30.300 -0.337 0.000 1.175 81 R HN 0.660 nan 8.270 nan 0.000 0.464 82 C N 3.811 122.980 119.300 -0.219 0.000 2.633 82 C HA 0.135 4.595 4.460 -0.000 0.000 0.415 82 C C -1.032 173.756 174.990 -0.337 0.000 1.393 82 C CA -1.429 57.379 59.018 -0.349 0.000 1.700 82 C CB -0.020 27.773 27.740 0.087 0.000 2.541 82 C HN 0.653 nan 8.230 nan 0.000 0.603 83 P HA -0.108 nan 4.420 nan 0.000 0.219 83 P C 1.634 178.858 177.300 -0.126 0.000 1.146 83 P CA 1.649 64.611 63.100 -0.230 0.000 0.808 83 P CB 0.133 31.729 31.700 -0.174 0.000 0.779 84 S N -1.418 114.223 115.700 -0.097 0.000 2.412 84 S HA -0.049 4.421 4.470 -0.000 0.000 0.223 84 S C 1.785 176.357 174.600 -0.047 0.000 1.048 84 S CA 1.041 59.209 58.200 -0.053 0.000 0.954 84 S CB -0.745 62.435 63.200 -0.033 0.000 0.840 84 S HN 0.342 nan 8.310 nan 0.000 0.503 85 C N -0.324 118.951 119.300 -0.043 0.000 3.336 85 C HA 0.741 5.201 4.460 -0.000 0.000 0.291 85 C C 1.857 176.815 174.990 -0.053 0.000 1.363 85 C CA 0.141 59.139 59.018 -0.033 0.000 1.737 85 C CB -0.426 27.308 27.740 -0.011 0.000 2.274 85 C HN 0.824 nan 8.230 nan 0.000 0.663 86 G N 1.854 110.598 108.800 -0.093 0.000 2.184 86 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 86 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 86 G C 0.304 175.073 174.900 -0.219 0.000 0.975 86 G CA 1.176 46.182 45.100 -0.157 0.000 0.642 86 G HN 1.433 nan 8.290 nan 0.000 0.536 87 T N -0.885 113.604 114.554 -0.107 0.000 2.937 87 T HA 0.384 4.734 4.350 -0.000 0.000 0.316 87 T C 0.358 174.900 174.700 -0.264 0.000 1.079 87 T CA 0.509 62.526 62.100 -0.140 0.000 1.131 87 T CB 0.593 69.391 68.868 -0.116 0.000 1.000 87 T HN 0.420 nan 8.240 nan 0.000 0.549 88 H N 1.661 120.609 119.070 -0.203 0.000 2.527 88 H HA 0.510 5.066 4.556 -0.000 0.000 0.321 88 H C -0.926 174.197 175.328 -0.342 0.000 1.087 88 H CA -0.052 55.911 56.048 -0.142 0.000 1.337 88 H CB 0.600 30.311 29.762 -0.086 0.000 1.440 88 H HN 0.641 nan 8.280 nan 0.000 0.490 89 Y N 1.132 121.542 120.300 0.184 0.000 2.512 89 Y HA 0.388 4.938 4.550 -0.000 0.000 0.348 89 Y C -0.078 175.913 175.900 0.151 0.000 0.990 89 Y CA -0.936 57.259 58.100 0.158 0.000 1.033 89 Y CB 1.927 40.502 38.460 0.193 0.000 1.259 89 Y HN 0.389 nan 8.280 nan 0.000 0.461 90 K N 2.932 123.483 120.400 0.250 0.000 2.541 90 K HA 0.401 4.721 4.320 -0.000 0.000 0.250 90 K C -1.792 174.889 176.600 0.134 0.000 0.950 90 K CA -0.898 55.492 56.287 0.171 0.000 0.805 90 K CB 1.840 34.408 32.500 0.113 0.000 1.166 90 K HN 0.649 nan 8.250 nan 0.000 0.430 91 L N 4.638 125.931 121.223 0.116 0.000 2.367 91 L HA 0.212 4.552 4.340 -0.000 0.000 0.275 91 L C -0.511 176.386 176.870 0.044 0.000 1.129 91 L CA -0.072 54.810 54.840 0.071 0.000 0.839 91 L CB 1.192 43.286 42.059 0.060 0.000 1.133 91 L HN 0.357 nan 8.230 nan 0.000 0.453 92 V N 4.062 123.988 119.914 0.019 0.000 2.284 92 V HA 0.579 4.699 4.120 -0.000 0.000 0.274 92 V C -2.512 173.561 176.094 -0.035 0.000 1.023 92 V CA -2.048 60.258 62.300 0.009 0.000 0.808 92 V CB 0.542 32.377 31.823 0.020 0.000 1.035 92 V HN 0.663 nan 8.190 nan 0.000 0.445 93 P HA 0.478 nan 4.420 nan 0.000 0.271 93 P C -0.296 176.962 177.300 -0.071 0.000 1.216 93 P CA 0.751 63.710 63.100 -0.234 0.000 0.771 93 P CB 0.122 31.609 31.700 -0.355 0.000 0.864 94 H N -0.777 118.299 119.070 0.010 0.000 3.117 94 H HA -0.164 4.392 4.556 -0.000 0.000 0.176 94 H C 0.583 175.910 175.328 -0.002 0.000 1.100 94 H CA -0.362 55.689 56.048 0.005 0.000 0.919 94 H CB -1.041 28.729 29.762 0.013 0.000 1.841 94 H HN 0.368 nan 8.280 nan 0.000 0.293 95 Q N -1.122 118.792 119.800 0.191 0.000 1.849 95 Q HA -0.310 4.030 4.340 -0.000 0.000 0.327 95 Q C 1.528 177.534 176.000 0.010 0.000 1.529 95 Q CA 2.695 58.549 55.803 0.085 0.000 0.932 95 Q CB -1.377 27.421 28.738 0.100 0.000 2.091 95 Q HN 0.911 nan 8.270 nan 0.000 0.685 96 L N -3.353 117.850 121.223 -0.034 0.000 5.036 96 L HA -0.308 4.032 4.340 -0.000 0.000 0.395 96 L C 0.092 176.835 176.870 -0.211 0.000 0.792 96 L CA 1.842 56.606 54.840 -0.125 0.000 2.205 96 L CB -0.909 41.064 42.059 -0.143 0.000 1.065 96 L HN 0.845 nan 8.230 nan 0.000 0.632 97 A N -2.069 120.640 122.820 -0.184 0.000 2.386 97 A HA 0.746 5.066 4.320 -0.000 0.000 0.308 97 A C -0.676 176.795 177.584 -0.188 0.000 1.128 97 A CA -0.288 51.587 52.037 -0.270 0.000 0.789 97 A CB 0.734 19.666 19.000 -0.115 0.000 1.325 97 A HN 0.423 nan 8.150 nan 0.000 0.437 98 H N 0.000 119.080 119.070 0.017 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.055 56.048 0.012 0.000 1.023 98 H CB 0.000 29.769 29.762 0.012 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496