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 2vub_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYKR ESRYRLFVDV QSDIIDTPGR RMVIPLASAR LLSDKVSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.382 55.300 0.137 0.000 0.988 1 M CB 0.000 32.684 32.600 0.141 0.000 1.302 2 Q N 1.557 121.309 119.800 -0.079 0.000 2.315 2 Q HA 0.110 4.450 4.340 0.000 0.000 0.289 2 Q C -0.523 175.300 176.000 -0.295 0.000 1.044 2 Q CA 1.141 56.744 55.803 -0.334 0.000 0.920 2 Q CB 0.266 28.659 28.738 -0.576 0.000 1.214 2 Q HN 0.601 nan 8.270 nan 0.000 0.392 3 F N 0.367 120.335 119.950 0.030 0.000 2.794 3 F HA -0.257 4.270 4.527 0.000 0.000 0.335 3 F C -0.117 175.650 175.800 -0.056 0.000 0.653 3 F CA 0.910 58.905 58.000 -0.009 0.000 1.266 3 F CB -1.559 37.437 39.000 -0.007 0.000 1.666 3 F HN 0.450 nan 8.300 nan 0.000 0.314 4 K N 0.607 121.016 120.400 0.016 0.000 2.118 4 K HA 0.679 4.999 4.320 0.000 0.000 0.267 4 K C -0.204 176.165 176.600 -0.384 0.000 0.991 4 K CA -0.433 55.717 56.287 -0.229 0.000 0.916 4 K CB 1.639 33.903 32.500 -0.392 0.000 1.041 4 K HN 0.061 nan 8.250 nan 0.000 0.455 5 V N 1.569 121.202 119.914 -0.468 0.000 2.427 5 V HA 0.612 4.732 4.120 0.000 0.000 0.286 5 V C -1.288 174.435 176.094 -0.618 0.000 1.034 5 V CA -0.340 61.713 62.300 -0.410 0.000 0.893 5 V CB 0.494 32.139 31.823 -0.297 0.000 0.982 5 V HN 0.617 nan 8.190 nan 0.000 0.452 6 Y N 2.105 122.199 120.300 -0.343 0.000 2.633 6 Y HA 0.777 5.327 4.550 0.000 0.000 0.339 6 Y C 0.855 176.344 175.900 -0.685 0.000 1.045 6 Y CA -0.356 57.487 58.100 -0.427 0.000 1.098 6 Y CB 2.085 40.347 38.460 -0.330 0.000 1.296 6 Y HN 0.898 nan 8.280 nan 0.000 0.494 7 T N -2.213 112.193 114.554 -0.247 0.000 2.927 7 T HA 0.405 4.755 4.350 0.000 0.000 0.281 7 T C -1.390 173.238 174.700 -0.120 0.000 0.998 7 T CA -0.558 61.415 62.100 -0.212 0.000 1.019 7 T CB 1.103 69.937 68.868 -0.057 0.000 1.061 7 T HN 0.467 nan 8.240 nan 0.000 0.518 8 Y N 0.916 121.168 120.300 -0.081 0.000 2.331 8 Y HA 0.429 4.979 4.550 0.000 0.000 0.338 8 Y C 1.185 177.152 175.900 0.113 0.000 0.992 8 Y CA -1.682 56.522 58.100 0.173 0.000 1.121 8 Y CB 1.544 40.236 38.460 0.388 0.000 1.184 8 Y HN 0.789 nan 8.280 nan 0.000 0.469 9 K N 3.645 123.999 120.400 -0.078 0.000 2.057 9 K HA -0.041 4.279 4.320 0.000 0.000 0.207 9 K C 0.592 177.039 176.600 -0.255 0.000 1.049 9 K CA 1.050 57.248 56.287 -0.149 0.000 0.931 9 K CB 0.049 32.479 32.500 -0.116 0.000 0.714 9 K HN 0.592 nan 8.250 nan 0.000 0.440 10 R N 0.993 121.148 120.500 -0.574 0.000 2.774 10 R HA -0.016 4.324 4.340 0.000 0.000 0.269 10 R C 1.272 177.464 176.300 -0.180 0.000 1.068 10 R CA 0.013 55.872 56.100 -0.401 0.000 1.180 10 R CB 0.325 30.326 30.300 -0.499 0.000 1.077 10 R HN 0.207 nan 8.270 nan 0.000 0.513 11 E N 1.054 121.215 120.200 -0.064 0.000 2.318 11 E HA -0.060 4.290 4.350 0.000 0.000 0.193 11 E C 0.144 176.784 176.600 0.067 0.000 0.998 11 E CA 0.283 56.693 56.400 0.017 0.000 0.859 11 E CB 0.332 30.035 29.700 0.005 0.000 0.812 11 E HN 0.599 nan 8.360 nan 0.000 0.492 12 S N -0.540 115.199 115.700 0.065 0.000 2.641 12 S HA 0.224 4.694 4.470 0.000 0.000 0.261 12 S C 0.856 175.495 174.600 0.064 0.000 1.257 12 S CA -0.077 58.158 58.200 0.059 0.000 0.983 12 S CB 1.987 65.202 63.200 0.025 0.000 0.990 12 S HN 0.333 nan 8.310 nan 0.000 0.572 13 R N -0.785 119.645 120.500 -0.117 0.000 1.470 13 R HA -0.277 4.063 4.340 0.000 0.000 0.079 13 R C -0.398 175.677 176.300 -0.374 0.000 0.955 13 R CA 2.731 58.581 56.100 -0.416 0.000 0.737 13 R CB -1.761 27.970 30.300 -0.947 0.000 0.546 13 R HN 0.785 nan 8.270 nan 0.000 0.339 14 Y N -1.375 118.962 120.300 0.062 0.000 2.568 14 Y HA 0.504 5.054 4.550 0.000 0.000 0.327 14 Y C 1.274 177.302 175.900 0.214 0.000 1.163 14 Y CA -1.112 57.024 58.100 0.061 0.000 1.219 14 Y CB 0.673 39.081 38.460 -0.087 0.000 1.308 14 Y HN 0.038 nan 8.280 nan 0.000 0.503 15 R N -0.025 120.674 120.500 0.333 0.000 2.444 15 R HA 0.348 4.688 4.340 0.000 0.000 0.201 15 R C -1.304 175.039 176.300 0.071 0.000 0.861 15 R CA 0.431 56.663 56.100 0.221 0.000 1.034 15 R CB 0.478 30.897 30.300 0.199 0.000 1.347 15 R HN 0.675 nan 8.270 nan 0.000 0.659 16 L N 1.213 122.433 121.223 -0.006 0.000 2.472 16 L HA 0.493 4.833 4.340 0.000 0.000 0.260 16 L C -1.411 175.361 176.870 -0.165 0.000 0.963 16 L CA -0.834 53.845 54.840 -0.270 0.000 0.829 16 L CB 2.009 43.770 42.059 -0.496 0.000 1.348 16 L HN 0.101 nan 8.230 nan 0.000 0.408 17 F N 1.435 121.312 119.950 -0.120 0.000 2.686 17 F HA 0.852 5.379 4.527 0.000 0.000 0.311 17 F C -1.347 174.401 175.800 -0.085 0.000 1.128 17 F CA -1.384 56.530 58.000 -0.144 0.000 0.946 17 F CB 1.071 39.918 39.000 -0.255 0.000 1.336 17 F HN 0.053 nan 8.300 nan 0.000 0.457 18 V N 1.521 121.574 119.914 0.232 0.000 2.398 18 V HA 0.304 4.424 4.120 0.000 0.000 0.286 18 V C -0.711 175.503 176.094 0.199 0.000 1.026 18 V CA -0.539 61.855 62.300 0.157 0.000 0.868 18 V CB 1.269 33.142 31.823 0.082 0.000 0.982 18 V HN 0.814 nan 8.190 nan 0.000 0.443 19 D N 3.713 124.252 120.400 0.231 0.000 2.343 19 D HA 0.169 4.809 4.640 0.000 0.000 0.255 19 D C 0.622 176.922 176.300 -0.001 0.000 1.187 19 D CA -0.006 54.092 54.000 0.163 0.000 0.875 19 D CB 1.860 42.836 40.800 0.294 0.000 1.136 19 D HN 0.464 nan 8.370 nan 0.000 0.469 20 V N 1.474 121.360 119.914 -0.048 0.000 3.380 20 V HA 0.264 4.384 4.120 0.000 0.000 0.307 20 V C 0.570 176.577 176.094 -0.146 0.000 1.434 20 V CA -0.524 61.704 62.300 -0.119 0.000 1.075 20 V CB -0.464 31.354 31.823 -0.008 0.000 0.954 20 V HN 0.494 nan 8.190 nan 0.000 0.444 21 Q N 1.291 121.022 119.800 -0.115 0.000 2.299 21 Q HA 0.420 4.760 4.340 0.000 0.000 0.246 21 Q C 0.406 176.331 176.000 -0.126 0.000 0.935 21 Q CA -0.033 55.715 55.803 -0.092 0.000 0.887 21 Q CB 1.398 30.099 28.738 -0.061 0.000 1.223 21 Q HN 0.584 nan 8.270 nan 0.000 0.439 22 S N 1.778 117.424 115.700 -0.091 0.000 2.568 22 S HA -0.038 4.433 4.470 0.000 0.000 0.282 22 S C 0.219 174.780 174.600 -0.065 0.000 1.338 22 S CA -0.339 57.811 58.200 -0.083 0.000 1.045 22 S CB 0.383 63.558 63.200 -0.041 0.000 0.873 22 S HN 0.695 nan 8.310 nan 0.000 0.516 23 D N 2.556 122.922 120.400 -0.058 0.000 2.347 23 D HA 0.003 4.643 4.640 0.000 0.000 0.215 23 D C 1.507 177.797 176.300 -0.017 0.000 0.976 23 D CA 0.740 54.721 54.000 -0.031 0.000 0.884 23 D CB -0.115 40.673 40.800 -0.019 0.000 0.915 23 D HN 0.749 nan 8.370 nan 0.000 0.526 24 I N -2.767 117.793 120.570 -0.016 0.000 3.603 24 I HA 0.083 4.253 4.170 0.000 0.000 0.297 24 I C 0.081 176.190 176.117 -0.012 0.000 1.269 24 I CA 0.136 61.430 61.300 -0.010 0.000 1.361 24 I CB 0.339 38.336 38.000 -0.005 0.000 1.063 24 I HN -0.291 nan 8.210 nan 0.000 0.448 25 I N 3.676 124.235 120.570 -0.018 0.000 2.306 25 I HA 0.346 4.516 4.170 0.000 0.000 0.288 25 I C -0.719 175.386 176.117 -0.020 0.000 1.036 25 I CA -0.068 61.221 61.300 -0.019 0.000 1.221 25 I CB 0.542 38.529 38.000 -0.023 0.000 1.385 25 I HN 0.142 nan 8.210 nan 0.000 0.472 26 D N 5.345 125.736 120.400 -0.017 0.000 2.280 26 D HA 0.218 4.858 4.640 0.000 0.000 0.236 26 D C 1.092 177.382 176.300 -0.017 0.000 1.082 26 D CA -0.180 53.810 54.000 -0.017 0.000 0.834 26 D CB 2.221 43.013 40.800 -0.013 0.000 1.100 26 D HN 0.414 nan 8.370 nan 0.000 0.486 27 T N 2.035 116.577 114.554 -0.020 0.000 2.777 27 T HA -0.043 4.307 4.350 0.000 0.000 0.266 27 T C -0.299 174.392 174.700 -0.015 0.000 1.040 27 T CA 0.910 62.999 62.100 -0.019 0.000 1.141 27 T CB -0.298 68.556 68.868 -0.022 0.000 0.868 27 T HN 0.486 nan 8.240 nan 0.000 0.444 28 P HA 0.335 nan 4.420 nan 0.000 0.275 28 P C 1.315 178.605 177.300 -0.018 0.000 1.310 28 P CA 0.219 63.309 63.100 -0.016 0.000 0.904 28 P CB -0.017 31.675 31.700 -0.013 0.000 1.381 29 G N 0.433 109.224 108.800 -0.016 0.000 2.650 29 G HA2 -0.004 3.956 3.960 0.000 0.000 0.214 29 G HA3 -0.004 3.956 3.960 0.000 0.000 0.214 29 G C 0.839 175.728 174.900 -0.018 0.000 1.136 29 G CA 0.027 45.119 45.100 -0.014 0.000 0.789 29 G HN 0.258 nan 8.290 nan 0.000 0.536 30 R N -1.461 119.024 120.500 -0.025 0.000 2.869 30 R HA 0.710 5.050 4.340 0.000 0.000 0.263 30 R C -1.015 175.257 176.300 -0.047 0.000 1.066 30 R CA -0.991 55.088 56.100 -0.035 0.000 0.960 30 R CB 1.471 31.751 30.300 -0.033 0.000 1.221 30 R HN -0.089 nan 8.270 nan 0.000 0.474 31 R N 1.006 121.465 120.500 -0.068 0.000 2.604 31 R HA 0.376 4.716 4.340 0.000 0.000 0.281 31 R C -0.922 175.315 176.300 -0.106 0.000 1.020 31 R CA -0.986 55.070 56.100 -0.073 0.000 0.899 31 R CB 1.727 31.988 30.300 -0.066 0.000 1.205 31 R HN 0.446 nan 8.270 nan 0.000 0.450 32 M N 2.831 122.380 119.600 -0.085 0.000 2.188 32 M HA 0.223 4.703 4.480 0.000 0.000 0.354 32 M C 0.334 176.561 176.300 -0.122 0.000 1.342 32 M CA -0.349 54.894 55.300 -0.095 0.000 1.117 32 M CB 0.488 33.059 32.600 -0.047 0.000 1.670 32 M HN 0.462 nan 8.290 nan 0.000 0.466 33 V N 3.002 122.788 119.914 -0.212 0.000 3.040 33 V HA 0.740 4.860 4.120 0.000 0.000 0.312 33 V C -0.820 175.134 176.094 -0.233 0.000 1.115 33 V CA -0.930 61.223 62.300 -0.246 0.000 0.998 33 V CB 2.763 34.232 31.823 -0.590 0.000 1.042 33 V HN 0.715 nan 8.190 nan 0.000 0.433 34 I N 3.396 123.891 120.570 -0.125 0.000 2.418 34 I HA 0.502 4.672 4.170 0.000 0.000 0.287 34 I C -2.575 173.503 176.117 -0.064 0.000 1.008 34 I CA -2.141 59.103 61.300 -0.094 0.000 1.104 34 I CB 2.550 40.539 38.000 -0.019 0.000 1.264 34 I HN 0.510 nan 8.210 nan 0.000 0.438 35 P HA 0.259 nan 4.420 nan 0.000 0.275 35 P C -0.872 176.474 177.300 0.077 0.000 1.228 35 P CA -0.202 62.877 63.100 -0.035 0.000 0.786 35 P CB 0.700 32.374 31.700 -0.043 0.000 0.927 36 L N 1.441 122.728 121.223 0.105 0.000 2.334 36 L HA 0.784 5.124 4.340 0.000 0.000 0.275 36 L C 0.337 177.407 176.870 0.334 0.000 1.036 36 L CA -0.783 54.160 54.840 0.171 0.000 0.807 36 L CB 1.557 43.618 42.059 0.004 0.000 1.231 36 L HN 0.383 nan 8.230 nan 0.000 0.438 37 A N 1.291 124.344 122.820 0.389 0.000 2.454 37 A HA 0.559 4.880 4.320 0.000 0.000 0.302 37 A C -0.481 177.218 177.584 0.191 0.000 1.079 37 A CA -0.505 51.714 52.037 0.304 0.000 0.731 37 A CB 1.846 20.922 19.000 0.126 0.000 1.299 37 A HN 0.564 nan 8.150 nan 0.000 0.413 38 S N 0.671 116.311 115.700 -0.100 0.000 2.544 38 S HA 0.301 4.771 4.470 0.000 0.000 0.290 38 S C 1.481 175.926 174.600 -0.259 0.000 1.276 38 S CA 0.182 58.105 58.200 -0.461 0.000 1.075 38 S CB 0.411 63.361 63.200 -0.417 0.000 0.849 38 S HN 1.711 nan 8.310 nan 0.000 0.494 39 A N 5.925 128.565 122.820 -0.299 0.000 2.024 39 A HA -0.115 4.205 4.320 0.000 0.000 0.220 39 A C 2.079 179.577 177.584 -0.144 0.000 1.164 39 A CA 1.461 53.394 52.037 -0.174 0.000 0.643 39 A CB -0.387 18.509 19.000 -0.173 0.000 0.806 39 A HN 0.964 nan 8.150 nan 0.000 0.451 40 R N -0.907 119.492 120.500 -0.169 0.000 2.189 40 R HA 0.010 4.350 4.340 0.000 0.000 0.223 40 R C 1.198 177.438 176.300 -0.099 0.000 1.092 40 R CA 0.714 56.741 56.100 -0.122 0.000 0.989 40 R CB -0.313 29.910 30.300 -0.128 0.000 0.876 40 R HN 0.319 nan 8.270 nan 0.000 0.457 41 L N 0.182 121.341 121.223 -0.106 0.000 2.478 41 L HA 0.080 4.420 4.340 0.000 0.000 0.223 41 L C 0.021 176.843 176.870 -0.081 0.000 1.140 41 L CA 1.061 55.851 54.840 -0.083 0.000 0.842 41 L CB -0.426 41.588 42.059 -0.075 0.000 0.953 41 L HN 0.052 nan 8.230 nan 0.000 0.452 42 L N -1.702 119.468 121.223 -0.089 0.000 2.365 42 L HA 0.389 4.729 4.340 0.000 0.000 0.273 42 L C 0.582 177.409 176.870 -0.071 0.000 1.000 42 L CA -0.219 54.565 54.840 -0.094 0.000 0.819 42 L CB 1.752 43.735 42.059 -0.127 0.000 1.284 42 L HN -0.014 nan 8.230 nan 0.000 0.418 43 S N -0.085 115.580 115.700 -0.060 0.000 2.624 43 S HA 0.176 4.646 4.470 0.000 0.000 0.263 43 S C 0.497 175.078 174.600 -0.031 0.000 1.287 43 S CA -0.335 57.840 58.200 -0.041 0.000 0.990 43 S CB 0.577 63.757 63.200 -0.033 0.000 0.950 43 S HN 0.666 nan 8.310 nan 0.000 0.561 44 D N 0.391 120.779 120.400 -0.020 0.000 2.350 44 D HA 0.040 4.680 4.640 0.000 0.000 0.216 44 D C 1.238 177.538 176.300 0.001 0.000 0.968 44 D CA 0.717 54.712 54.000 -0.007 0.000 0.894 44 D CB -0.049 40.749 40.800 -0.004 0.000 0.909 44 D HN 0.465 nan 8.370 nan 0.000 0.520 45 K N -0.207 120.191 120.400 -0.004 0.000 2.439 45 K HA 0.059 4.379 4.320 0.000 0.000 0.197 45 K C -0.066 176.542 176.600 0.013 0.000 1.041 45 K CA 0.166 56.455 56.287 0.003 0.000 0.970 45 K CB 0.228 32.727 32.500 -0.002 0.000 0.773 45 K HN 0.010 nan 8.250 nan 0.000 0.479 46 V N 1.725 121.644 119.914 0.009 0.000 2.455 46 V HA 0.039 4.159 4.120 0.000 0.000 0.273 46 V C 0.413 176.560 176.094 0.089 0.000 1.045 46 V CA -0.713 61.606 62.300 0.033 0.000 0.976 46 V CB 1.186 32.985 31.823 -0.041 0.000 0.993 46 V HN 0.169 nan 8.190 nan 0.000 0.475 47 S N 4.508 120.288 115.700 0.133 0.000 2.784 47 S HA -0.025 4.446 4.470 0.000 0.000 0.322 47 S C 1.274 175.953 174.600 0.132 0.000 1.234 47 S CA 0.084 58.353 58.200 0.114 0.000 1.064 47 S CB -0.060 63.190 63.200 0.084 0.000 0.787 47 S HN 0.698 nan 8.310 nan 0.000 0.506 48 R N 2.982 123.526 120.500 0.073 0.000 2.275 48 R HA 0.106 4.446 4.340 0.000 0.000 0.199 48 R C 2.161 178.477 176.300 0.027 0.000 0.989 48 R CA 0.743 56.881 56.100 0.063 0.000 1.016 48 R CB 0.049 30.375 30.300 0.043 0.000 0.918 48 R HN 0.782 nan 8.270 nan 0.000 0.473 49 E N 0.159 120.360 120.200 0.002 0.000 2.046 49 E HA -0.153 4.197 4.350 0.000 0.000 0.190 49 E C 1.404 177.949 176.600 -0.092 0.000 0.982 49 E CA 0.842 57.222 56.400 -0.034 0.000 0.800 49 E CB 0.183 29.863 29.700 -0.033 0.000 0.756 49 E HN 0.112 nan 8.360 nan 0.000 0.449 50 L N -0.187 120.941 121.223 -0.157 0.000 2.162 50 L HA -0.012 4.328 4.340 0.000 0.000 0.205 50 L C 0.037 176.600 176.870 -0.511 0.000 1.086 50 L CA 1.303 55.908 54.840 -0.392 0.000 0.778 50 L CB 0.154 41.880 42.059 -0.555 0.000 0.928 50 L HN 0.072 nan 8.230 nan 0.000 0.446 51 Y N 0.375 120.657 120.300 -0.030 0.000 2.863 51 Y HA 0.455 5.005 4.550 0.000 0.000 0.348 51 Y C -2.206 173.686 175.900 -0.013 0.000 1.028 51 Y CA -3.423 54.665 58.100 -0.021 0.000 1.213 51 Y CB -0.159 38.291 38.460 -0.017 0.000 1.120 51 Y HN 0.068 nan 8.280 nan 0.000 0.598 52 P HA -0.006 nan 4.420 nan 0.000 0.267 52 P C -0.439 176.898 177.300 0.061 0.000 1.200 52 P CA 0.068 63.199 63.100 0.052 0.000 0.772 52 P CB 0.994 32.703 31.700 0.014 0.000 0.855 53 V N 3.927 123.863 119.914 0.037 0.000 2.394 53 V HA 0.377 4.497 4.120 0.000 0.000 0.282 53 V C 0.493 176.574 176.094 -0.021 0.000 1.031 53 V CA -0.364 61.937 62.300 0.002 0.000 0.881 53 V CB 1.338 33.148 31.823 -0.021 0.000 0.982 53 V HN 0.392 nan 8.190 nan 0.000 0.451 54 V N 2.182 122.075 119.914 -0.035 0.000 3.046 54 V HA 0.730 4.851 4.120 0.000 0.000 0.316 54 V C -0.964 175.075 176.094 -0.091 0.000 1.104 54 V CA -0.864 61.438 62.300 0.004 0.000 1.006 54 V CB 2.131 33.979 31.823 0.042 0.000 1.058 54 V HN 0.858 nan 8.190 nan 0.000 0.440 55 H N 1.919 121.094 119.070 0.176 0.000 2.489 55 H HA 0.766 5.322 4.556 0.000 0.000 0.343 55 H C -0.729 174.712 175.328 0.188 0.000 1.086 55 H CA -0.508 55.665 56.048 0.207 0.000 1.198 55 H CB 1.710 31.556 29.762 0.140 0.000 1.490 55 H HN 0.705 nan 8.280 nan 0.000 0.504 56 I N 3.520 124.293 120.570 0.338 0.000 2.493 56 I HA 0.416 4.586 4.170 0.000 0.000 0.279 56 I C 0.785 177.041 176.117 0.233 0.000 1.045 56 I CA -0.173 61.239 61.300 0.186 0.000 1.106 56 I CB 1.034 39.020 38.000 -0.024 0.000 1.216 56 I HN 0.954 nan 8.210 nan 0.000 0.459 57 G N 5.500 114.395 108.800 0.159 0.000 2.527 57 G HA2 -0.235 3.725 3.960 0.000 0.000 0.262 57 G HA3 -0.235 3.725 3.960 0.000 0.000 0.262 57 G C 0.252 175.238 174.900 0.144 0.000 1.153 57 G CA 0.321 45.499 45.100 0.131 0.000 0.954 57 G HN 0.553 nan 8.290 nan 0.000 0.552 58 D N 1.750 122.233 120.400 0.138 0.000 2.407 58 D HA 0.164 4.804 4.640 0.000 0.000 0.208 58 D C 0.702 177.084 176.300 0.136 0.000 1.083 58 D CA 0.331 54.401 54.000 0.117 0.000 0.844 58 D CB 0.815 41.656 40.800 0.069 0.000 0.967 58 D HN 0.586 nan 8.370 nan 0.000 0.506 59 E N 0.959 121.256 120.200 0.161 0.000 2.283 59 E HA 0.350 4.700 4.350 0.000 0.000 0.271 59 E C -0.459 176.159 176.600 0.031 0.000 1.031 59 E CA -0.244 56.182 56.400 0.044 0.000 0.868 59 E CB 1.582 31.263 29.700 -0.031 0.000 1.094 59 E HN -0.183 nan 8.360 nan 0.000 0.401 60 S N 1.422 116.992 115.700 -0.216 0.000 2.489 60 S HA 0.454 4.924 4.470 0.000 0.000 0.291 60 S C -1.220 173.114 174.600 -0.444 0.000 1.151 60 S CA -0.747 57.270 58.200 -0.304 0.000 1.082 60 S CB 0.464 63.505 63.200 -0.266 0.000 1.019 60 S HN 0.322 nan 8.310 nan 0.000 0.492 61 W N 1.354 122.552 121.300 -0.170 0.000 2.936 61 W HA 0.552 5.212 4.660 0.000 0.000 0.338 61 W C 0.012 176.482 176.519 -0.080 0.000 1.121 61 W CA -0.875 56.416 57.345 -0.089 0.000 1.209 61 W CB 0.971 30.398 29.460 -0.055 0.000 1.420 61 W HN 0.236 nan 8.180 nan 0.000 0.516 62 R N 2.278 122.887 120.500 0.182 0.000 2.474 62 R HA 0.523 4.863 4.340 0.000 0.000 0.295 62 R C -0.442 175.956 176.300 0.164 0.000 0.980 62 R CA -0.974 55.198 56.100 0.121 0.000 0.934 62 R CB 1.602 31.929 30.300 0.044 0.000 1.101 62 R HN 0.526 nan 8.270 nan 0.000 0.469 63 M N 3.814 123.508 119.600 0.157 0.000 2.108 63 M HA 0.245 4.725 4.480 0.000 0.000 0.347 63 M C 0.113 176.548 176.300 0.225 0.000 1.326 63 M CA -0.272 55.116 55.300 0.146 0.000 1.126 63 M CB 0.896 33.553 32.600 0.095 0.000 1.606 63 M HN 0.116 nan 8.290 nan 0.000 0.462 64 M N 3.151 122.863 119.600 0.187 0.000 3.596 64 M HA 0.105 4.586 4.480 0.000 0.000 0.219 64 M C 1.157 177.570 176.300 0.188 0.000 1.471 64 M CA 0.242 55.686 55.300 0.239 0.000 1.644 64 M CB -1.374 31.305 32.600 0.130 0.000 1.083 64 M HN 0.625 nan 8.290 nan 0.000 0.579 65 T N 0.494 115.141 114.554 0.155 0.000 2.685 65 T HA -0.164 4.186 4.350 0.000 0.000 0.268 65 T C 1.721 176.372 174.700 -0.083 0.000 1.034 65 T CA 2.468 64.534 62.100 -0.056 0.000 1.149 65 T CB -0.284 68.438 68.868 -0.244 0.000 0.860 65 T HN 0.703 nan 8.240 nan 0.000 0.449 66 T N -0.218 114.338 114.554 0.003 0.000 3.163 66 T HA -0.007 4.343 4.350 0.000 0.000 0.260 66 T C 0.861 175.568 174.700 0.012 0.000 1.156 66 T CA 0.604 62.692 62.100 -0.019 0.000 1.072 66 T CB -0.056 68.845 68.868 0.055 0.000 0.937 66 T HN 0.264 nan 8.240 nan 0.000 0.528 67 D N 0.619 121.041 120.400 0.038 0.000 2.424 67 D HA 0.226 4.867 4.640 0.000 0.000 0.220 67 D C 0.414 176.706 176.300 -0.014 0.000 1.150 67 D CA -0.208 53.815 54.000 0.038 0.000 0.831 67 D CB 0.097 40.947 40.800 0.083 0.000 0.981 67 D HN 0.469 nan 8.370 nan 0.000 0.500 68 M N 1.508 121.078 119.600 -0.050 0.000 2.245 68 M HA 0.179 4.659 4.480 0.000 0.000 0.335 68 M C -0.578 175.675 176.300 -0.079 0.000 1.155 68 M CA 0.613 55.862 55.300 -0.085 0.000 1.055 68 M CB 0.417 32.977 32.600 -0.066 0.000 1.670 68 M HN 0.039 nan 8.290 nan 0.000 0.447 69 A N 3.551 126.285 122.820 -0.143 0.000 2.606 69 A HA 0.553 4.873 4.320 0.000 0.000 0.293 69 A C -1.152 176.341 177.584 -0.153 0.000 1.082 69 A CA -0.679 51.291 52.037 -0.113 0.000 0.685 69 A CB 1.732 20.688 19.000 -0.072 0.000 1.284 69 A HN 0.700 nan 8.150 nan 0.000 0.408 70 S N 0.071 115.717 115.700 -0.090 0.000 2.489 70 S HA 0.574 5.045 4.470 0.000 0.000 0.277 70 S C -0.692 173.852 174.600 -0.094 0.000 1.230 70 S CA -0.250 57.897 58.200 -0.089 0.000 1.053 70 S CB 0.102 63.276 63.200 -0.044 0.000 0.955 70 S HN 0.916 nan 8.310 nan 0.000 0.488 71 V N 8.251 128.083 119.914 -0.137 0.000 2.656 71 V HA 0.515 4.635 4.120 0.000 0.000 0.307 71 V C -2.158 173.911 176.094 -0.042 0.000 1.051 71 V CA -2.030 60.209 62.300 -0.101 0.000 0.893 71 V CB 2.137 33.787 31.823 -0.287 0.000 0.999 71 V HN 0.736 nan 8.190 nan 0.000 0.426 72 P HA 0.046 nan 4.420 nan 0.000 0.268 72 P C 1.086 178.397 177.300 0.020 0.000 1.204 72 P CA 0.184 63.295 63.100 0.018 0.000 0.768 72 P CB 1.134 32.855 31.700 0.034 0.000 0.842 73 V N 1.373 121.283 119.914 -0.007 0.000 2.688 73 V HA -0.223 3.897 4.120 0.000 0.000 0.256 73 V C 2.037 178.126 176.094 -0.008 0.000 1.084 73 V CA 2.194 64.481 62.300 -0.021 0.000 1.103 73 V CB -2.143 29.658 31.823 -0.037 0.000 0.688 73 V HN 0.592 nan 8.190 nan 0.000 0.480 74 S N 0.286 115.989 115.700 0.004 0.000 2.474 74 S HA 0.012 4.483 4.470 0.000 0.000 0.235 74 S C 1.497 176.104 174.600 0.012 0.000 0.997 74 S CA 1.157 59.359 58.200 0.002 0.000 0.949 74 S CB -0.209 62.991 63.200 -0.001 0.000 0.766 74 S HN 0.564 nan 8.310 nan 0.000 0.517 75 V N 0.928 120.872 119.914 0.050 0.000 3.578 75 V HA 0.376 4.496 4.120 0.000 0.000 0.290 75 V C 0.524 176.726 176.094 0.179 0.000 1.376 75 V CA -0.162 62.178 62.300 0.068 0.000 1.083 75 V CB -0.621 31.253 31.823 0.086 0.000 0.911 75 V HN 0.453 nan 8.190 nan 0.000 0.433 76 I N 1.791 122.452 120.570 0.151 0.000 2.396 76 I HA 0.387 4.558 4.170 0.000 0.000 0.289 76 I C 1.365 177.495 176.117 0.022 0.000 1.056 76 I CA 0.260 61.652 61.300 0.153 0.000 1.365 76 I CB 0.804 38.774 38.000 -0.050 0.000 1.407 76 I HN 0.248 nan 8.210 nan 0.000 0.509 77 G N 5.700 114.532 108.800 0.053 0.000 2.624 77 G HA2 0.184 4.145 3.960 0.000 0.000 0.217 77 G HA3 0.184 4.145 3.960 0.000 0.000 0.217 77 G C -0.178 174.770 174.900 0.079 0.000 1.506 77 G CA -0.462 44.661 45.100 0.039 0.000 1.072 77 G HN 0.741 nan 8.290 nan 0.000 0.568 78 E N -0.180 120.071 120.200 0.085 0.000 2.383 78 E HA 0.206 4.556 4.350 0.000 0.000 0.264 78 E C -0.294 176.411 176.600 0.175 0.000 1.050 78 E CA -0.430 56.039 56.400 0.114 0.000 0.896 78 E CB 1.304 31.033 29.700 0.049 0.000 0.982 78 E HN 0.414 nan 8.360 nan 0.000 0.424 79 E N 2.334 122.633 120.200 0.164 0.000 2.299 79 E HA 0.034 4.384 4.350 0.000 0.000 0.272 79 E C -0.059 176.481 176.600 -0.099 0.000 1.043 79 E CA -0.282 56.097 56.400 -0.035 0.000 0.895 79 E CB 1.068 30.752 29.700 -0.027 0.000 1.011 79 E HN 0.534 nan 8.360 nan 0.000 0.432 80 V N 3.717 123.520 119.914 -0.185 0.000 3.085 80 V HA 0.289 4.410 4.120 0.000 0.000 0.245 80 V C 0.459 176.473 176.094 -0.134 0.000 1.114 80 V CA 1.083 63.298 62.300 -0.142 0.000 1.108 80 V CB 0.342 32.063 31.823 -0.169 0.000 0.798 80 V HN 0.745 nan 8.190 nan 0.000 0.471 81 A N -0.601 122.111 122.820 -0.179 0.000 2.564 81 A HA 0.670 4.990 4.320 0.000 0.000 0.291 81 A C -2.172 175.341 177.584 -0.117 0.000 1.102 81 A CA -0.338 51.630 52.037 -0.115 0.000 0.660 81 A CB 1.676 20.624 19.000 -0.086 0.000 1.283 81 A HN 0.092 nan 8.150 nan 0.000 0.430 82 D N 0.123 120.504 120.400 -0.032 0.000 2.629 82 D HA 0.566 5.206 4.640 0.000 0.000 0.250 82 D C -0.642 175.719 176.300 0.102 0.000 1.126 82 D CA -0.194 53.816 54.000 0.017 0.000 0.852 82 D CB 1.272 42.091 40.800 0.032 0.000 1.335 82 D HN 0.318 nan 8.370 nan 0.000 0.518 83 L N 2.949 124.224 121.223 0.088 0.000 3.062 83 L HA 0.182 4.522 4.340 0.000 0.000 0.255 83 L C 1.501 178.302 176.870 -0.114 0.000 1.274 83 L CA -0.141 54.705 54.840 0.010 0.000 1.047 83 L CB 0.242 42.272 42.059 -0.049 0.000 1.402 83 L HN 0.273 nan 8.230 nan 0.000 0.550 84 S N -0.298 115.420 115.700 0.029 0.000 2.400 84 S HA -0.180 4.290 4.470 0.000 0.000 0.232 84 S C 1.950 176.442 174.600 -0.179 0.000 1.025 84 S CA 1.440 59.580 58.200 -0.101 0.000 0.993 84 S CB -0.309 62.939 63.200 0.079 0.000 0.808 84 S HN 0.645 nan 8.310 nan 0.000 0.478 85 H N 0.471 119.461 119.070 -0.133 0.000 2.545 85 H HA 0.151 4.707 4.556 0.000 0.000 0.282 85 H C 1.035 176.282 175.328 -0.134 0.000 1.020 85 H CA 0.677 56.660 56.048 -0.109 0.000 1.243 85 H CB -0.166 29.562 29.762 -0.057 0.000 1.377 85 H HN 0.187 nan 8.280 nan 0.000 0.581 86 R N 1.112 121.254 120.500 -0.596 0.000 2.468 86 R HA 0.061 4.401 4.340 0.000 0.000 0.280 86 R C 1.708 177.754 176.300 -0.423 0.000 0.963 86 R CA 0.266 56.083 56.100 -0.473 0.000 1.083 86 R CB 0.100 30.107 30.300 -0.490 0.000 1.200 86 R HN 0.580 nan 8.270 nan 0.000 0.541 87 E N 1.623 121.476 120.200 -0.579 0.000 2.136 87 E HA -0.276 4.074 4.350 0.000 0.000 0.202 87 E C 1.571 177.992 176.600 -0.299 0.000 1.019 87 E CA 1.512 57.474 56.400 -0.731 0.000 0.819 87 E CB -0.022 29.285 29.700 -0.655 0.000 0.739 87 E HN 0.284 nan 8.360 nan 0.000 0.458 88 N N -0.048 118.541 118.700 -0.186 0.000 2.120 88 N HA -0.165 4.575 4.740 0.000 0.000 0.188 88 N C 1.240 176.712 175.510 -0.063 0.000 1.024 88 N CA 1.612 54.611 53.050 -0.085 0.000 0.852 88 N CB -0.075 38.376 38.487 -0.059 0.000 1.003 88 N HN 0.200 nan 8.380 nan 0.000 0.424 89 D N 0.801 121.148 120.400 -0.088 0.000 2.117 89 D HA -0.032 4.608 4.640 0.000 0.000 0.198 89 D C 2.056 178.330 176.300 -0.044 0.000 0.982 89 D CA 0.552 54.517 54.000 -0.060 0.000 0.828 89 D CB -0.183 40.577 40.800 -0.066 0.000 0.967 89 D HN 0.364 nan 8.370 nan 0.000 0.464 90 I N 0.679 121.216 120.570 -0.053 0.000 2.226 90 I HA -0.226 3.944 4.170 0.000 0.000 0.245 90 I C 2.426 178.579 176.117 0.061 0.000 1.100 90 I CA 0.938 62.248 61.300 0.018 0.000 1.374 90 I CB -0.197 37.853 38.000 0.083 0.000 1.057 90 I HN -0.035 nan 8.210 nan 0.000 0.413 91 K N 1.225 121.667 120.400 0.070 0.000 2.057 91 K HA -0.262 4.058 4.320 0.000 0.000 0.207 91 K C 1.922 178.562 176.600 0.067 0.000 1.049 91 K CA 2.143 58.492 56.287 0.103 0.000 0.931 91 K CB -0.180 32.379 32.500 0.099 0.000 0.714 91 K HN 0.183 nan 8.250 nan 0.000 0.440 92 N N 0.218 118.936 118.700 0.029 0.000 2.120 92 N HA -0.126 4.614 4.740 0.000 0.000 0.188 92 N C 1.549 177.047 175.510 -0.020 0.000 1.024 92 N CA 1.545 54.604 53.050 0.015 0.000 0.852 92 N CB -0.136 38.351 38.487 -0.001 0.000 1.003 92 N HN 0.293 nan 8.380 nan 0.000 0.424 93 A N 0.564 123.357 122.820 -0.046 0.000 1.877 93 A HA -0.100 4.220 4.320 0.000 0.000 0.216 93 A C 2.269 179.762 177.584 -0.151 0.000 1.186 93 A CA 1.318 53.288 52.037 -0.112 0.000 0.620 93 A CB -0.842 18.093 19.000 -0.108 0.000 0.822 93 A HN 0.389 nan 8.150 nan 0.000 0.443 94 I N -0.096 120.423 120.570 -0.085 0.000 2.226 94 I HA -0.245 3.925 4.170 0.000 0.000 0.245 94 I C 2.068 178.140 176.117 -0.075 0.000 1.100 94 I CA 1.227 62.468 61.300 -0.098 0.000 1.374 94 I CB -0.463 37.577 38.000 0.067 0.000 1.057 94 I HN 0.279 nan 8.210 nan 0.000 0.413 95 N N 0.699 119.427 118.700 0.046 0.000 2.223 95 N HA -0.153 4.587 4.740 0.000 0.000 0.185 95 N C 1.751 177.259 175.510 -0.003 0.000 1.016 95 N CA 1.041 54.169 53.050 0.129 0.000 0.863 95 N CB -0.342 38.284 38.487 0.232 0.000 0.983 95 N HN 0.206 nan 8.380 nan 0.000 0.429 96 L N 0.815 121.996 121.223 -0.069 0.000 2.056 96 L HA 0.038 4.379 4.340 0.000 0.000 0.207 96 L C 2.213 178.955 176.870 -0.214 0.000 1.078 96 L CA 1.344 56.124 54.840 -0.100 0.000 0.749 96 L CB -0.566 41.427 42.059 -0.109 0.000 0.901 96 L HN 0.142 nan 8.230 nan 0.000 0.433 97 M N -2.060 117.320 119.600 -0.366 0.000 2.159 97 M HA -0.229 4.251 4.480 0.000 0.000 0.263 97 M C 1.680 177.607 176.300 -0.622 0.000 1.063 97 M CA 1.914 56.896 55.300 -0.530 0.000 1.110 97 M CB -0.095 32.068 32.600 -0.728 0.000 1.374 97 M HN 0.231 nan 8.290 nan 0.000 0.411 98 F N -1.576 118.024 119.950 -0.583 0.000 2.274 98 F HA 0.064 4.591 4.527 0.000 0.000 0.288 98 F C 1.194 176.387 175.800 -1.010 0.000 1.069 98 F CA 1.030 58.390 58.000 -1.066 0.000 1.343 98 F CB -0.675 37.247 39.000 -1.796 0.000 1.089 98 F HN 0.213 nan 8.300 nan 0.000 0.517 99 W N 0.280 121.682 121.300 0.170 0.000 3.127 99 W HA 0.448 5.109 4.660 0.000 0.000 0.344 99 W C 1.248 177.793 176.519 0.044 0.000 1.151 99 W CA -0.392 57.007 57.345 0.091 0.000 1.765 99 W CB -0.555 28.952 29.460 0.079 0.000 1.085 99 W HN -0.114 nan 8.180 nan 0.000 0.596 100 G N 2.226 111.082 108.800 0.093 0.000 2.265 100 G HA2 0.263 4.223 3.960 0.000 0.000 0.240 100 G HA3 0.263 4.223 3.960 0.000 0.000 0.240 100 G C -0.147 174.795 174.900 0.070 0.000 1.270 100 G CA 0.190 45.324 45.100 0.057 0.000 0.901 100 G HN -0.075 nan 8.290 nan 0.000 0.507 101 I N 0.000 120.610 120.570 0.066 0.000 2.984 101 I HA 0.000 4.170 4.170 0.000 0.000 0.288 101 I CA 0.000 61.335 61.300 0.058 0.000 1.566 101 I CB 0.000 38.040 38.000 0.067 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494