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 2e3v_1_A DATA FIRST_RESID 8 DATA SEQUENCE SGPSSPSIDQ VEPYSSTAQV QFDEPEATXX VPILKYKAEW RAVGEEVWHS DATA SEQUENCE KWYDAKEASX EGIVTIVGLK PETTYAVRLA ALNGKGLGEI SAASEFKTQP DATA SEQUENCE VREPS 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.603 174.600 0.005 0.000 1.055 8 S CA 0.000 58.202 58.200 0.004 0.000 1.107 8 S CB 0.000 63.201 63.200 0.002 0.000 0.593 9 G N 1.144 109.946 108.800 0.004 0.000 2.321 9 G HA2 0.499 4.459 3.960 0.000 0.000 0.298 9 G HA3 0.499 4.459 3.960 0.000 0.000 0.298 9 G C -3.630 171.272 174.900 0.003 0.000 1.385 9 G CA -0.291 44.811 45.100 0.004 0.000 0.856 9 G HN 0.211 nan 8.290 nan 0.000 0.584 10 P HA 0.425 nan 4.420 nan 0.000 0.276 10 P C 0.543 177.852 177.300 0.014 0.000 1.261 10 P CA -0.332 62.773 63.100 0.009 0.000 0.800 10 P CB 0.823 32.525 31.700 0.003 0.000 1.066 11 S N -0.334 115.382 115.700 0.026 0.000 2.576 11 S HA 0.218 4.688 4.470 0.000 0.000 0.272 11 S C 0.294 174.914 174.600 0.032 0.000 1.352 11 S CA -0.602 57.614 58.200 0.027 0.000 1.021 11 S CB -0.508 62.713 63.200 0.034 0.000 0.887 11 S HN 0.549 nan 8.310 nan 0.000 0.542 12 S N 1.192 116.904 115.700 0.020 0.000 2.549 12 S HA 0.392 4.862 4.470 0.000 0.000 0.279 12 S C -2.622 171.998 174.600 0.034 0.000 1.321 12 S CA -1.094 57.112 58.200 0.010 0.000 1.054 12 S CB -0.288 62.906 63.200 -0.010 0.000 0.899 12 S HN 0.585 nan 8.310 nan 0.000 0.497 13 P HA 0.208 nan 4.420 nan 0.000 0.271 13 P C -0.618 176.714 177.300 0.054 0.000 1.233 13 P CA -0.345 62.785 63.100 0.049 0.000 0.789 13 P CB 0.467 32.062 31.700 -0.177 0.000 0.951 14 S N 1.283 117.053 115.700 0.116 0.000 2.530 14 S HA 0.449 4.919 4.470 0.000 0.000 0.322 14 S C -0.343 174.333 174.600 0.126 0.000 1.085 14 S CA -0.782 57.473 58.200 0.091 0.000 1.096 14 S CB -0.455 62.790 63.200 0.075 0.000 0.988 14 S HN 0.194 nan 8.310 nan 0.000 0.466 15 I N 4.837 125.466 120.570 0.098 0.000 2.471 15 I HA 0.192 4.362 4.170 0.000 0.000 0.286 15 I C 0.387 176.548 176.117 0.074 0.000 1.079 15 I CA -0.031 61.335 61.300 0.109 0.000 1.398 15 I CB 0.750 38.806 38.000 0.094 0.000 1.403 15 I HN 0.699 nan 8.210 nan 0.000 0.530 16 D N 4.074 124.506 120.400 0.054 0.000 2.454 16 D HA 0.061 4.701 4.640 0.000 0.000 0.219 16 D C 0.280 176.583 176.300 0.005 0.000 1.081 16 D CA 0.502 54.515 54.000 0.021 0.000 0.867 16 D CB 0.832 41.633 40.800 0.000 0.000 1.054 16 D HN 0.546 nan 8.370 nan 0.000 0.500 17 Q N 0.769 120.565 119.800 -0.005 0.000 2.378 17 Q HA 0.362 4.702 4.340 0.000 0.000 0.262 17 Q C -2.205 173.768 176.000 -0.046 0.000 0.978 17 Q CA -0.371 55.417 55.803 -0.025 0.000 0.918 17 Q CB 2.351 31.062 28.738 -0.044 0.000 1.415 17 Q HN -0.215 nan 8.270 nan 0.000 0.409 18 V N 3.234 123.116 119.914 -0.054 0.000 2.495 18 V HA 0.423 4.543 4.120 0.000 0.000 0.298 18 V C -0.668 175.320 176.094 -0.177 0.000 1.031 18 V CA -0.610 61.610 62.300 -0.134 0.000 0.871 18 V CB 1.833 33.583 31.823 -0.123 0.000 0.988 18 V HN 0.737 nan 8.190 nan 0.000 0.432 19 E N 6.422 126.475 120.200 -0.245 0.000 2.063 19 E HA 0.332 4.682 4.350 0.000 0.000 0.265 19 E C -2.637 173.645 176.600 -0.531 0.000 0.919 19 E CA -1.624 54.578 56.400 -0.331 0.000 0.756 19 E CB 2.118 31.676 29.700 -0.238 0.000 1.120 19 E HN 0.446 nan 8.360 nan 0.000 0.414 20 P HA 0.203 nan 4.420 nan 0.000 0.288 20 P C -1.127 175.785 177.300 -0.647 0.000 1.267 20 P CA -0.186 62.638 63.100 -0.459 0.000 0.815 20 P CB 0.948 32.573 31.700 -0.125 0.000 0.989 21 Y N -0.262 119.995 120.300 -0.072 0.000 3.012 21 Y HA 0.259 4.810 4.550 0.001 0.000 0.324 21 Y C 2.383 178.287 175.900 0.006 0.000 1.342 21 Y CA -0.148 57.932 58.100 -0.034 0.000 1.076 21 Y CB -0.188 38.239 38.460 -0.055 0.000 1.372 21 Y HN 0.321 nan 8.280 nan 0.000 0.688 22 S N -0.767 115.047 115.700 0.191 0.000 2.406 22 S HA -0.083 4.387 4.470 0.000 0.000 0.224 22 S C 1.267 175.934 174.600 0.112 0.000 1.030 22 S CA 1.085 59.360 58.200 0.124 0.000 0.958 22 S CB -0.560 62.698 63.200 0.096 0.000 0.811 22 S HN 0.558 nan 8.310 nan 0.000 0.489 23 S N 0.514 116.266 115.700 0.087 0.000 2.733 23 S HA 0.326 4.796 4.470 0.000 0.000 0.247 23 S C 0.343 174.940 174.600 -0.005 0.000 1.043 23 S CA 0.082 58.312 58.200 0.050 0.000 1.066 23 S CB 0.176 63.397 63.200 0.036 0.000 1.045 23 S HN 0.741 nan 8.310 nan 0.000 0.586 24 T N -1.185 113.375 114.554 0.010 0.000 2.883 24 T HA 0.860 5.210 4.350 0.000 0.000 0.296 24 T C -1.021 173.634 174.700 -0.074 0.000 1.117 24 T CA -0.529 61.536 62.100 -0.058 0.000 1.006 24 T CB 1.663 70.506 68.868 -0.042 0.000 1.191 24 T HN 0.851 nan 8.240 nan 0.000 0.508 25 A N 1.297 123.971 122.820 -0.242 0.000 2.459 25 A HA 0.676 4.996 4.320 0.000 0.000 0.296 25 A C -0.863 176.520 177.584 -0.334 0.000 1.039 25 A CA -0.855 50.921 52.037 -0.435 0.000 0.698 25 A CB 1.585 19.909 19.000 -1.128 0.000 1.261 25 A HN 0.799 nan 8.150 nan 0.000 0.405 26 Q N 1.213 120.882 119.800 -0.219 0.000 2.303 26 Q HA 0.505 4.845 4.340 0.000 0.000 0.257 26 Q C -0.960 174.910 176.000 -0.217 0.000 0.941 26 Q CA -0.476 55.231 55.803 -0.160 0.000 0.931 26 Q CB 2.098 30.817 28.738 -0.031 0.000 1.215 26 Q HN 0.491 nan 8.270 nan 0.000 0.437 27 V N 3.841 123.634 119.914 -0.201 0.000 2.334 27 V HA 0.211 4.332 4.120 0.000 0.000 0.281 27 V C -0.238 175.828 176.094 -0.047 0.000 1.016 27 V CA -0.609 61.610 62.300 -0.134 0.000 0.832 27 V CB 1.363 33.115 31.823 -0.118 0.000 0.999 27 V HN 0.730 nan 8.190 nan 0.000 0.439 28 Q N 4.280 124.048 119.800 -0.054 0.000 2.256 28 Q HA 0.724 5.064 4.340 0.000 0.000 0.257 28 Q C -1.022 174.968 176.000 -0.017 0.000 0.936 28 Q CA -0.419 55.315 55.803 -0.115 0.000 0.903 28 Q CB 2.345 30.990 28.738 -0.156 0.000 1.263 28 Q HN 0.766 nan 8.270 nan 0.000 0.440 29 F N -1.045 118.820 119.950 -0.141 0.000 2.664 29 F HA 0.622 5.150 4.527 0.000 0.000 0.317 29 F C -1.235 174.506 175.800 -0.098 0.000 1.108 29 F CA -1.478 56.452 58.000 -0.117 0.000 0.957 29 F CB 1.141 40.047 39.000 -0.156 0.000 1.365 29 F HN 0.458 nan 8.300 nan 0.000 0.475 30 D N -0.662 119.819 120.400 0.136 0.000 2.340 30 D HA 0.610 5.250 4.640 0.000 0.000 0.240 30 D C -1.457 175.001 176.300 0.263 0.000 1.001 30 D CA -0.497 53.548 54.000 0.075 0.000 0.888 30 D CB 2.382 43.199 40.800 0.029 0.000 1.310 30 D HN 0.797 nan 8.370 nan 0.000 0.474 31 E N 0.784 121.116 120.200 0.220 0.000 2.321 31 E HA 0.429 4.779 4.350 0.000 0.000 0.278 31 E C -2.786 173.909 176.600 0.159 0.000 0.902 31 E CA -1.921 54.631 56.400 0.252 0.000 0.758 31 E CB 1.326 31.292 29.700 0.444 0.000 1.213 31 E HN 0.317 nan 8.360 nan 0.000 0.426 32 P HA 0.080 nan 4.420 nan 0.000 0.267 32 P C -0.812 176.539 177.300 0.085 0.000 1.200 32 P CA -0.082 63.067 63.100 0.082 0.000 0.772 32 P CB 0.463 32.202 31.700 0.065 0.000 0.855 33 E N 0.985 121.222 120.200 0.062 0.000 2.384 33 E HA 0.213 4.563 4.350 0.000 0.000 0.266 33 E C 0.201 176.831 176.600 0.050 0.000 1.012 33 E CA -0.072 56.362 56.400 0.056 0.000 0.901 33 E CB 0.366 30.089 29.700 0.039 0.000 0.967 33 E HN 0.483 nan 8.360 nan 0.000 0.435 34 A N 3.356 126.207 122.820 0.051 0.000 2.540 34 A HA 0.289 4.609 4.320 0.000 0.000 0.239 34 A C 0.597 178.198 177.584 0.029 0.000 1.061 34 A CA 0.291 52.352 52.037 0.039 0.000 0.758 34 A CB -0.135 18.887 19.000 0.037 0.000 0.991 34 A HN 0.660 nan 8.150 nan 0.000 0.502 39 P HA 0.470 nan 4.420 nan 0.000 0.276 39 P C 0.086 177.384 177.300 -0.003 0.000 1.244 39 P CA -0.329 62.779 63.100 0.012 0.000 0.801 39 P CB 1.344 33.054 31.700 0.017 0.000 1.006 40 I N 1.636 122.200 120.570 -0.009 0.000 2.556 40 I HA -0.019 4.151 4.170 0.000 0.000 0.284 40 I C 1.766 177.839 176.117 -0.073 0.000 1.114 40 I CA -0.069 61.186 61.300 -0.075 0.000 1.418 40 I CB 0.398 38.321 38.000 -0.130 0.000 1.394 40 I HN 0.267 nan 8.210 nan 0.000 0.552 41 L N 5.256 126.431 121.223 -0.081 0.000 2.286 41 L HA 0.189 4.529 4.340 0.000 0.000 0.203 41 L C 0.605 177.465 176.870 -0.016 0.000 1.068 41 L CA 0.757 55.578 54.840 -0.031 0.000 0.811 41 L CB -0.246 41.804 42.059 -0.016 0.000 0.989 41 L HN 0.543 nan 8.230 nan 0.000 0.467 42 K N -0.987 119.382 120.400 -0.051 0.000 2.522 42 K HA 0.491 4.812 4.320 0.000 0.000 0.275 42 K C -1.769 174.749 176.600 -0.137 0.000 1.006 42 K CA -0.609 55.727 56.287 0.081 0.000 0.890 42 K CB 2.124 34.829 32.500 0.343 0.000 1.475 42 K HN -0.287 nan 8.250 nan 0.000 0.441 43 Y N 0.175 120.638 120.300 0.272 0.000 2.499 43 Y HA 0.440 4.990 4.550 0.000 0.000 0.347 43 Y C 0.009 175.919 175.900 0.017 0.000 0.987 43 Y CA -0.734 57.415 58.100 0.081 0.000 1.044 43 Y CB 2.361 40.801 38.460 -0.032 0.000 1.245 43 Y HN 0.315 nan 8.280 nan 0.000 0.461 44 K N 1.930 122.248 120.400 -0.136 0.000 2.413 44 K HA 0.841 5.161 4.320 0.000 0.000 0.257 44 K C -1.334 175.178 176.600 -0.145 0.000 0.946 44 K CA -0.560 55.440 56.287 -0.479 0.000 0.823 44 K CB 1.026 32.814 32.500 -1.186 0.000 1.109 44 K HN 0.807 nan 8.250 nan 0.000 0.427 45 A N 4.067 126.953 122.820 0.110 0.000 2.303 45 A HA 0.484 4.804 4.320 0.000 0.000 0.317 45 A C -0.964 176.814 177.584 0.323 0.000 1.149 45 A CA -0.536 51.643 52.037 0.238 0.000 0.822 45 A CB 0.737 19.970 19.000 0.387 0.000 1.131 45 A HN 0.832 nan 8.150 nan 0.000 0.493 46 E N 0.231 120.625 120.200 0.324 0.000 2.293 46 E HA 0.542 4.892 4.350 0.000 0.000 0.270 46 E C -1.532 175.499 176.600 0.719 0.000 0.879 46 E CA -0.364 56.220 56.400 0.306 0.000 0.756 46 E CB 2.021 31.721 29.700 0.000 0.000 1.208 46 E HN 0.736 nan 8.360 nan 0.000 0.428 47 W N 1.305 122.936 121.300 0.552 0.000 3.118 47 W HA 0.698 5.358 4.660 -0.000 0.000 0.328 47 W C -1.347 175.320 176.519 0.245 0.000 1.239 47 W CA -1.078 56.547 57.345 0.466 0.000 1.176 47 W CB 1.335 30.993 29.460 0.329 0.000 1.433 47 W HN 0.387 nan 8.180 nan 0.000 0.562 48 R N 1.968 122.524 120.500 0.093 0.000 2.536 48 R HA 0.610 4.950 4.340 0.000 0.000 0.269 48 R C -0.972 175.237 176.300 -0.151 0.000 1.113 48 R CA -0.550 55.379 56.100 -0.285 0.000 0.948 48 R CB 1.754 31.346 30.300 -1.179 0.000 1.237 48 R HN 0.967 nan 8.270 nan 0.000 0.441 49 A N 2.977 125.703 122.820 -0.157 0.000 2.386 49 A HA 0.313 4.633 4.320 0.000 0.000 0.248 49 A C 0.027 177.376 177.584 -0.391 0.000 1.082 49 A CA -0.403 51.316 52.037 -0.529 0.000 0.789 49 A CB 0.749 19.429 19.000 -0.533 0.000 1.025 49 A HN 0.507 nan 8.150 nan 0.000 0.490 50 V N 1.847 121.525 119.914 -0.392 0.000 2.584 50 V HA 0.317 4.437 4.120 0.000 0.000 0.303 50 V C 1.621 177.585 176.094 -0.216 0.000 1.035 50 V CA 2.262 64.403 62.300 -0.264 0.000 1.172 50 V CB 0.035 31.722 31.823 -0.227 0.000 0.896 50 V HN 1.970 nan 8.190 nan 0.000 0.486 51 G N 3.781 112.475 108.800 -0.176 0.000 2.194 51 G HA2 -0.153 3.807 3.960 0.000 0.000 0.236 51 G HA3 -0.153 3.807 3.960 0.000 0.000 0.236 51 G C 0.059 174.875 174.900 -0.141 0.000 0.987 51 G CA 0.006 45.024 45.100 -0.137 0.000 0.635 51 G HN 0.605 nan 8.290 nan 0.000 0.520 52 E N -0.051 120.035 120.200 -0.190 0.000 2.227 52 E HA 0.559 4.909 4.350 0.000 0.000 0.268 52 E C 0.622 177.079 176.600 -0.238 0.000 0.990 52 E CA -0.676 55.603 56.400 -0.202 0.000 0.856 52 E CB 1.256 30.818 29.700 -0.230 0.000 1.159 52 E HN 0.212 nan 8.360 nan 0.000 0.401 53 E N -0.048 120.027 120.200 -0.208 0.000 2.290 53 E HA 0.120 4.470 4.350 0.000 0.000 0.199 53 E C 0.341 176.817 176.600 -0.207 0.000 0.912 53 E CA 0.235 56.530 56.400 -0.176 0.000 0.924 53 E CB 0.587 30.233 29.700 -0.091 0.000 0.901 53 E HN 0.147 nan 8.360 nan 0.000 0.487 54 V N 2.142 121.919 119.914 -0.228 0.000 2.546 54 V HA 0.093 4.213 4.120 0.000 0.000 0.284 54 V C -0.405 175.461 176.094 -0.380 0.000 1.050 54 V CA -0.450 61.728 62.300 -0.203 0.000 0.981 54 V CB 0.500 32.214 31.823 -0.182 0.000 0.990 54 V HN 0.094 nan 8.190 nan 0.000 0.474 55 W N 3.562 124.684 121.300 -0.296 0.000 2.316 55 W HA 0.435 5.094 4.660 -0.000 0.000 0.311 55 W C 0.657 176.860 176.519 -0.527 0.000 1.217 55 W CA -0.293 56.836 57.345 -0.361 0.000 1.199 55 W CB 0.234 29.559 29.460 -0.225 0.000 1.202 55 W HN 0.550 nan 8.180 nan 0.000 0.528 56 H N 1.225 120.025 119.070 -0.451 0.000 2.546 56 H HA 0.483 5.039 4.556 0.000 0.000 0.365 56 H C 0.257 174.994 175.328 -0.986 0.000 1.220 56 H CA 0.057 55.635 56.048 -0.782 0.000 1.386 56 H CB 1.531 30.582 29.762 -1.183 0.000 1.510 56 H HN 0.394 nan 8.280 nan 0.000 0.591 57 S N 0.742 116.095 115.700 -0.577 0.000 2.579 57 S HA 0.628 5.098 4.470 0.000 0.000 0.272 57 S C -0.826 173.812 174.600 0.063 0.000 1.141 57 S CA -1.088 56.943 58.200 -0.282 0.000 0.843 57 S CB 3.263 66.375 63.200 -0.146 0.000 1.122 57 S HN 0.666 nan 8.310 nan 0.000 0.468 58 K N 0.372 120.923 120.400 0.252 0.000 2.546 58 K HA 0.479 4.799 4.320 0.000 0.000 0.264 58 K C -2.090 174.459 176.600 -0.087 0.000 0.937 58 K CA -0.598 55.791 56.287 0.170 0.000 0.833 58 K CB 1.405 34.064 32.500 0.265 0.000 1.378 58 K HN 0.719 nan 8.250 nan 0.000 0.432 59 W N 2.236 123.433 121.300 -0.172 0.000 2.448 59 W HA 0.467 5.128 4.660 0.001 0.000 0.339 59 W C -0.730 175.545 176.519 -0.406 0.000 1.124 59 W CA -0.017 57.257 57.345 -0.118 0.000 1.262 59 W CB 0.925 30.363 29.460 -0.037 0.000 1.251 59 W HN 0.367 nan 8.180 nan 0.000 0.597 60 Y N 0.797 121.335 120.300 0.396 0.000 2.470 60 Y HA 0.156 4.707 4.550 0.000 0.000 0.341 60 Y C -0.297 175.791 175.900 0.314 0.000 1.021 60 Y CA -1.411 56.868 58.100 0.298 0.000 1.025 60 Y CB 1.566 40.182 38.460 0.259 0.000 1.266 60 Y HN 0.286 nan 8.280 nan 0.000 0.448 61 D N 1.456 122.076 120.400 0.366 0.000 2.425 61 D HA 0.337 4.977 4.640 0.000 0.000 0.247 61 D C 0.839 177.340 176.300 0.335 0.000 1.147 61 D CA 0.554 54.717 54.000 0.271 0.000 0.879 61 D CB 1.578 42.486 40.800 0.180 0.000 1.179 61 D HN 0.683 nan 8.370 nan 0.000 0.456 62 A N 4.651 127.633 122.820 0.270 0.000 1.898 62 A HA -0.156 4.165 4.320 0.000 0.000 0.216 62 A C 1.999 179.755 177.584 0.286 0.000 1.181 62 A CA 1.279 53.519 52.037 0.338 0.000 0.620 62 A CB -0.462 18.593 19.000 0.092 0.000 0.819 62 A HN 0.704 nan 8.150 nan 0.000 0.442 63 K N -0.240 120.266 120.400 0.177 0.000 2.032 63 K HA -0.240 4.080 4.320 0.000 0.000 0.209 63 K C 2.110 178.787 176.600 0.127 0.000 1.048 63 K CA 1.887 58.251 56.287 0.129 0.000 0.927 63 K CB -0.176 32.377 32.500 0.088 0.000 0.712 63 K HN 0.639 nan 8.250 nan 0.000 0.441 64 E N -0.148 120.136 120.200 0.140 0.000 2.077 64 E HA -0.173 4.177 4.350 0.000 0.000 0.193 64 E C 1.642 178.313 176.600 0.119 0.000 0.989 64 E CA 1.181 57.654 56.400 0.121 0.000 0.800 64 E CB -0.135 29.645 29.700 0.133 0.000 0.746 64 E HN 0.397 nan 8.360 nan 0.000 0.452 65 A N 0.919 123.850 122.820 0.186 0.000 2.066 65 A HA -0.042 4.278 4.320 0.000 0.000 0.218 65 A C 1.599 179.207 177.584 0.039 0.000 1.157 65 A CA 0.856 52.974 52.037 0.135 0.000 0.670 65 A CB -0.582 18.573 19.000 0.260 0.000 0.804 65 A HN 0.438 nan 8.150 nan 0.000 0.453 69 G N 2.379 110.922 108.800 -0.429 0.000 2.350 69 G HA2 -0.280 3.680 3.960 0.000 0.000 0.298 69 G HA3 -0.280 3.680 3.960 0.000 0.000 0.298 69 G C -0.196 174.042 174.900 -1.103 0.000 1.037 69 G CA 1.077 45.588 45.100 -0.981 0.000 1.074 69 G HN 0.320 nan 8.290 nan 0.000 0.511 70 I N -0.103 120.157 120.570 -0.517 0.000 2.686 70 I HA 0.700 4.871 4.170 0.000 0.000 0.295 70 I C -0.074 175.976 176.117 -0.112 0.000 1.114 70 I CA -1.303 59.853 61.300 -0.240 0.000 1.038 70 I CB 2.294 40.182 38.000 -0.187 0.000 1.238 70 I HN 0.424 nan 8.210 nan 0.000 0.420 71 V N 2.081 121.889 119.914 -0.177 0.000 2.789 71 V HA 0.689 4.809 4.120 0.000 0.000 0.311 71 V C -0.572 175.301 176.094 -0.368 0.000 1.073 71 V CA -0.298 61.698 62.300 -0.507 0.000 0.921 71 V CB 1.643 32.764 31.823 -1.171 0.000 1.009 71 V HN 0.692 nan 8.190 nan 0.000 0.426 72 T N 5.580 119.987 114.554 -0.245 0.000 2.779 72 T HA 0.676 5.027 4.350 0.000 0.000 0.280 72 T C -0.175 174.463 174.700 -0.103 0.000 0.987 72 T CA -0.068 61.947 62.100 -0.141 0.000 0.966 72 T CB 0.963 69.796 68.868 -0.057 0.000 0.933 72 T HN 0.645 nan 8.240 nan 0.000 0.442 73 I N 3.894 124.296 120.570 -0.281 0.000 2.353 73 I HA 0.544 4.714 4.170 0.000 0.000 0.293 73 I C 0.352 176.239 176.117 -0.383 0.000 0.992 73 I CA -0.833 60.174 61.300 -0.488 0.000 1.268 73 I CB 1.272 38.745 38.000 -0.880 0.000 1.387 73 I HN 0.385 nan 8.210 nan 0.000 0.478 74 V N 1.825 121.552 119.914 -0.312 0.000 3.155 74 V HA 0.924 5.044 4.120 0.000 0.000 0.313 74 V C 0.605 176.625 176.094 -0.124 0.000 1.162 74 V CA -0.184 62.016 62.300 -0.167 0.000 1.048 74 V CB 1.290 33.070 31.823 -0.072 0.000 1.092 74 V HN 1.025 nan 8.190 nan 0.000 0.447 75 G N 0.737 109.505 108.800 -0.052 0.000 2.176 75 G HA2 -0.169 3.792 3.960 0.000 0.000 0.252 75 G HA3 -0.169 3.792 3.960 0.000 0.000 0.252 75 G C -0.280 174.635 174.900 0.024 0.000 1.024 75 G CA 0.531 45.632 45.100 0.002 0.000 0.755 75 G HN 0.989 nan 8.290 nan 0.000 0.507 76 L N -0.872 120.341 121.223 -0.018 0.000 2.439 76 L HA 0.520 4.860 4.340 0.000 0.000 0.259 76 L C 0.966 177.932 176.870 0.161 0.000 1.129 76 L CA -0.735 54.123 54.840 0.030 0.000 0.803 76 L CB 0.724 42.685 42.059 -0.163 0.000 1.161 76 L HN 0.018 nan 8.230 nan 0.000 0.462 77 K N 1.488 122.081 120.400 0.321 0.000 2.172 77 K HA 0.367 4.687 4.320 0.000 0.000 0.276 77 K C -2.398 174.337 176.600 0.226 0.000 1.013 77 K CA -1.709 54.718 56.287 0.234 0.000 0.913 77 K CB 1.055 33.680 32.500 0.207 0.000 1.055 77 K HN 0.211 nan 8.250 nan 0.000 0.461 78 P HA -0.016 nan 4.420 nan 0.000 0.272 78 P C -0.883 176.481 177.300 0.106 0.000 1.230 78 P CA -0.017 63.158 63.100 0.124 0.000 0.788 78 P CB 0.350 32.101 31.700 0.085 0.000 0.949 79 E N -2.020 118.237 120.200 0.095 0.000 2.440 79 E HA -0.176 4.174 4.350 0.000 0.000 0.246 79 E C -0.694 175.926 176.600 0.033 0.000 1.165 79 E CA 0.742 57.176 56.400 0.058 0.000 0.726 79 E CB -1.913 27.808 29.700 0.035 0.000 1.271 79 E HN 0.428 nan 8.360 nan 0.000 0.397 80 T N 0.305 114.895 114.554 0.060 0.000 2.861 80 T HA 0.340 4.690 4.350 0.000 0.000 0.287 80 T C -0.046 174.567 174.700 -0.145 0.000 1.003 80 T CA -0.592 61.464 62.100 -0.073 0.000 0.977 80 T CB 1.900 70.706 68.868 -0.104 0.000 0.996 80 T HN -0.083 nan 8.240 nan 0.000 0.448 81 T N 3.429 117.809 114.554 -0.289 0.000 2.806 81 T HA 0.498 4.848 4.350 0.000 0.000 0.290 81 T C -0.982 173.375 174.700 -0.571 0.000 0.966 81 T CA -0.151 61.766 62.100 -0.305 0.000 1.060 81 T CB 0.080 68.829 68.868 -0.197 0.000 0.927 81 T HN 0.397 nan 8.240 nan 0.000 0.485 82 Y N 0.750 120.733 120.300 -0.528 0.000 2.485 82 Y HA 0.600 5.151 4.550 0.000 0.000 0.345 82 Y C 0.298 175.922 175.900 -0.460 0.000 0.998 82 Y CA -1.253 56.525 58.100 -0.536 0.000 1.059 82 Y CB 1.550 39.551 38.460 -0.765 0.000 1.234 82 Y HN 0.748 nan 8.280 nan 0.000 0.461 83 A N 1.925 124.709 122.820 -0.061 0.000 2.304 83 A HA 0.744 5.064 4.320 0.000 0.000 0.301 83 A C -1.104 176.686 177.584 0.344 0.000 1.132 83 A CA -0.593 51.500 52.037 0.093 0.000 0.819 83 A CB 1.092 20.135 19.000 0.072 0.000 1.094 83 A HN 0.620 nan 8.150 nan 0.000 0.492 84 V N 3.095 123.269 119.914 0.434 0.000 2.888 84 V HA 0.857 4.978 4.120 0.000 0.000 0.309 84 V C -0.793 175.519 176.094 0.364 0.000 1.114 84 V CA -0.666 61.952 62.300 0.530 0.000 0.940 84 V CB 1.965 34.130 31.823 0.570 0.000 1.021 84 V HN 1.252 nan 8.190 nan 0.000 0.426 85 R N 4.754 125.424 120.500 0.283 0.000 2.764 85 R HA 0.852 5.192 4.340 0.000 0.000 0.270 85 R C -2.434 173.872 176.300 0.010 0.000 1.014 85 R CA -0.900 55.246 56.100 0.076 0.000 0.904 85 R CB 1.957 32.213 30.300 -0.073 0.000 1.236 85 R HN 0.483 nan 8.270 nan 0.000 0.466 86 L N 0.388 121.566 121.223 -0.076 0.000 2.434 86 L HA 0.819 5.159 4.340 0.000 0.000 0.260 86 L C -1.042 175.744 176.870 -0.140 0.000 0.983 86 L CA -0.571 54.184 54.840 -0.142 0.000 0.820 86 L CB 2.137 44.021 42.059 -0.292 0.000 1.361 86 L HN 1.039 nan 8.230 nan 0.000 0.410 87 A N 1.441 124.183 122.820 -0.129 0.000 2.454 87 A HA 1.003 5.323 4.320 0.000 0.000 0.302 87 A C -1.120 176.444 177.584 -0.034 0.000 1.079 87 A CA -0.213 51.767 52.037 -0.094 0.000 0.731 87 A CB 1.749 20.671 19.000 -0.130 0.000 1.299 87 A HN 0.851 nan 8.150 nan 0.000 0.413 88 A N 0.456 123.260 122.820 -0.026 0.000 2.325 88 A HA 0.749 5.069 4.320 0.000 0.000 0.333 88 A C -0.944 176.589 177.584 -0.086 0.000 1.155 88 A CA -0.439 51.524 52.037 -0.122 0.000 0.814 88 A CB 0.967 19.909 19.000 -0.096 0.000 1.206 88 A HN 1.810 nan 8.150 nan 0.000 0.482 89 L N 2.514 123.679 121.223 -0.097 0.000 2.362 89 L HA 0.671 5.011 4.340 0.000 0.000 0.275 89 L C -0.510 176.341 176.870 -0.033 0.000 0.998 89 L CA -0.335 54.517 54.840 0.020 0.000 0.820 89 L CB 1.640 43.823 42.059 0.207 0.000 1.270 89 L HN 0.924 nan 8.230 nan 0.000 0.415 90 N N 2.603 121.296 118.700 -0.013 0.000 3.201 90 N HA 0.476 5.216 4.740 0.000 0.000 0.344 90 N C 0.764 176.271 175.510 -0.006 0.000 1.465 90 N CA -0.262 52.778 53.050 -0.017 0.000 0.731 90 N CB 0.077 38.554 38.487 -0.017 0.000 1.677 90 N HN 0.498 nan 8.380 nan 0.000 0.631 91 G N -1.242 107.554 108.800 -0.007 0.000 2.448 91 G HA2 -0.190 3.771 3.960 0.000 0.000 0.219 91 G HA3 -0.190 3.771 3.960 0.000 0.000 0.219 91 G C 1.400 176.298 174.900 -0.004 0.000 1.127 91 G CA 1.711 46.807 45.100 -0.007 0.000 0.766 91 G HN 0.866 nan 8.290 nan 0.000 0.552 92 K N -0.130 120.270 120.400 -0.000 0.000 2.365 92 K HA 0.507 4.828 4.320 0.000 0.000 0.197 92 K C 1.231 177.835 176.600 0.007 0.000 1.042 92 K CA 1.420 57.708 56.287 0.002 0.000 0.987 92 K CB -0.362 32.139 32.500 0.003 0.000 0.779 92 K HN 1.561 nan 8.250 nan 0.000 0.484 93 G N -1.196 107.611 108.800 0.012 0.000 2.347 93 G HA2 0.262 4.222 3.960 0.000 0.000 0.341 93 G HA3 0.262 4.222 3.960 0.000 0.000 0.341 93 G C -1.690 173.234 174.900 0.041 0.000 1.287 93 G CA -0.376 44.740 45.100 0.027 0.000 0.984 93 G HN 0.715 nan 8.290 nan 0.000 0.526 94 L N 1.726 122.988 121.223 0.065 0.000 2.360 94 L HA 0.638 4.978 4.340 0.000 0.000 0.276 94 L C 1.282 178.164 176.870 0.019 0.000 1.121 94 L CA 1.075 55.955 54.840 0.067 0.000 0.845 94 L CB 0.580 42.703 42.059 0.106 0.000 1.143 94 L HN 1.285 nan 8.230 nan 0.000 0.452 95 G N 2.677 111.477 108.800 -0.000 0.000 2.563 95 G HA2 0.481 4.441 3.960 0.000 0.000 0.283 95 G HA3 0.481 4.441 3.960 0.000 0.000 0.283 95 G C -0.509 174.375 174.900 -0.027 0.000 1.309 95 G CA -0.023 45.071 45.100 -0.010 0.000 1.022 95 G HN 0.928 nan 8.290 nan 0.000 0.501 96 E N -0.911 119.274 120.200 -0.026 0.000 2.413 96 E HA 0.335 4.685 4.350 0.000 0.000 0.263 96 E C 0.222 176.787 176.600 -0.058 0.000 1.015 96 E CA -0.506 55.870 56.400 -0.040 0.000 0.916 96 E CB 0.762 30.445 29.700 -0.029 0.000 0.947 96 E HN 0.581 nan 8.360 nan 0.000 0.440 97 I N 2.034 122.551 120.570 -0.087 0.000 2.754 97 I HA 0.155 4.325 4.170 0.000 0.000 0.285 97 I C 1.122 177.186 176.117 -0.089 0.000 1.166 97 I CA 0.457 61.687 61.300 -0.117 0.000 1.417 97 I CB 1.184 39.073 38.000 -0.185 0.000 1.382 97 I HN 0.689 nan 8.210 nan 0.000 0.588 98 S N 6.310 121.960 115.700 -0.082 0.000 2.608 98 S HA 0.641 5.111 4.470 0.000 0.000 0.261 98 S C 0.233 174.809 174.600 -0.039 0.000 1.314 98 S CA -0.483 57.690 58.200 -0.046 0.000 0.992 98 S CB 0.726 63.904 63.200 -0.037 0.000 0.935 98 S HN 0.969 nan 8.310 nan 0.000 0.564 99 A N 0.861 123.676 122.820 -0.008 0.000 2.466 99 A HA 0.565 4.885 4.320 0.000 0.000 0.238 99 A C 0.750 178.356 177.584 0.037 0.000 1.074 99 A CA -0.101 51.943 52.037 0.011 0.000 0.774 99 A CB -0.789 18.226 19.000 0.024 0.000 1.015 99 A HN 1.576 nan 8.150 nan 0.000 0.498 100 A N 1.923 124.784 122.820 0.068 0.000 2.388 100 A HA 0.578 4.899 4.320 0.000 0.000 0.257 100 A C 0.686 178.348 177.584 0.130 0.000 1.095 100 A CA 0.020 52.138 52.037 0.135 0.000 0.791 100 A CB 0.091 19.224 19.000 0.221 0.000 1.029 100 A HN 0.916 nan 8.150 nan 0.000 0.489 101 S N -0.139 115.659 115.700 0.162 0.000 2.766 101 S HA 0.697 5.167 4.470 0.000 0.000 0.307 101 S C -0.356 174.354 174.600 0.184 0.000 1.121 101 S CA -0.504 57.789 58.200 0.156 0.000 0.980 101 S CB 1.325 64.619 63.200 0.157 0.000 1.159 101 S HN 0.866 nan 8.310 nan 0.000 0.546 102 E N -0.307 119.996 120.200 0.173 0.000 2.433 102 E HA 0.718 5.068 4.350 0.000 0.000 0.278 102 E C -1.594 175.130 176.600 0.207 0.000 0.976 102 E CA -0.965 55.501 56.400 0.110 0.000 0.793 102 E CB 1.589 31.302 29.700 0.023 0.000 1.311 102 E HN 0.540 nan 8.360 nan 0.000 0.460 103 F N -1.152 118.857 119.950 0.098 0.000 2.713 103 F HA 0.641 5.168 4.527 0.000 0.000 0.311 103 F C -1.630 174.231 175.800 0.101 0.000 1.141 103 F CA -1.131 56.910 58.000 0.067 0.000 0.939 103 F CB 1.763 40.785 39.000 0.036 0.000 1.325 103 F HN 0.490 nan 8.300 nan 0.000 0.453 104 K N 1.812 122.362 120.400 0.250 0.000 2.376 104 K HA 0.490 4.810 4.320 0.000 0.000 0.257 104 K C -0.712 176.052 176.600 0.274 0.000 0.939 104 K CA -0.549 55.839 56.287 0.168 0.000 0.809 104 K CB 1.732 34.272 32.500 0.065 0.000 1.121 104 K HN 0.956 nan 8.250 nan 0.000 0.425 105 T N 1.034 115.787 114.554 0.331 0.000 2.926 105 T HA 0.089 4.440 4.350 0.000 0.000 0.307 105 T C 0.348 175.132 174.700 0.139 0.000 1.059 105 T CA -0.458 61.799 62.100 0.262 0.000 1.122 105 T CB 0.806 69.856 68.868 0.303 0.000 0.972 105 T HN 0.582 nan 8.240 nan 0.000 0.545 106 Q N 2.302 122.157 119.800 0.091 0.000 2.382 106 Q HA 0.319 4.659 4.340 0.000 0.000 0.229 106 Q C -2.082 173.960 176.000 0.070 0.000 1.006 106 Q CA -1.888 53.952 55.803 0.061 0.000 0.916 106 Q CB 0.202 28.964 28.738 0.041 0.000 1.235 106 Q HN 0.549 nan 8.270 nan 0.000 0.512 107 P HA 0.007 nan 4.420 nan 0.000 0.274 107 P C -0.591 176.741 177.300 0.053 0.000 1.246 107 P CA -0.248 62.882 63.100 0.050 0.000 0.795 107 P CB 0.477 32.198 31.700 0.036 0.000 1.006 108 V N 2.769 122.712 119.914 0.049 0.000 2.509 108 V HA -0.082 4.038 4.120 0.000 0.000 0.297 108 V C 1.653 177.771 176.094 0.039 0.000 1.014 108 V CA 0.185 62.512 62.300 0.045 0.000 1.127 108 V CB -0.986 30.859 31.823 0.037 0.000 0.925 108 V HN 0.615 nan 8.190 nan 0.000 0.480 109 R N 4.162 124.687 120.500 0.043 0.000 2.679 109 R HA 0.140 4.481 4.340 0.000 0.000 0.268 109 R C 0.163 176.479 176.300 0.026 0.000 1.044 109 R CA -0.438 55.684 56.100 0.037 0.000 1.105 109 R CB 0.734 31.060 30.300 0.043 0.000 0.989 109 R HN 0.761 nan 8.270 nan 0.000 0.447 110 E N 3.351 123.564 120.200 0.022 0.000 2.299 110 E HA 0.110 4.461 4.350 0.000 0.000 0.272 110 E C -1.738 174.870 176.600 0.014 0.000 1.043 110 E CA -1.876 54.534 56.400 0.016 0.000 0.895 110 E CB 0.473 30.181 29.700 0.014 0.000 1.011 110 E HN 0.436 nan 8.360 nan 0.000 0.432 111 P HA -0.029 nan 4.420 nan 0.000 0.264 111 P C -0.944 176.360 177.300 0.007 0.000 1.183 111 P CA 0.171 63.276 63.100 0.008 0.000 0.763 111 P CB 0.907 32.611 31.700 0.007 0.000 0.807 112 S N 0.000 115.703 115.700 0.005 0.000 2.498 112 S HA 0.000 4.470 4.470 0.000 0.000 0.327 112 S CA 0.000 58.202 58.200 0.004 0.000 1.107 112 S CB 0.000 63.202 63.200 0.003 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517