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 1n7y_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYEQL GSTFIVTAGA DGALTGTYEX XXXXAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 16 G C 0.000 174.781 174.900 -0.198 0.000 0.946 16 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 17 I N 2.390 122.695 120.570 -0.441 0.000 2.500 17 I HA 0.103 4.274 4.170 0.002 0.000 0.252 17 I C 1.117 177.247 176.117 0.022 0.000 1.142 17 I CA 0.885 62.006 61.300 -0.299 0.000 1.451 17 I CB -0.017 37.627 38.000 -0.592 0.000 1.093 17 I HN 0.025 nan 8.210 nan 0.000 0.430 18 T N 1.630 116.121 114.554 -0.104 0.000 2.928 18 T HA 0.432 4.783 4.350 0.002 0.000 0.305 18 T C 0.358 175.022 174.700 -0.060 0.000 1.035 18 T CA 0.801 62.858 62.100 -0.072 0.000 1.145 18 T CB 0.583 69.392 68.868 -0.099 0.000 0.963 18 T HN 0.653 nan 8.240 nan 0.000 0.545 19 G N 2.520 111.270 108.800 -0.083 0.000 2.293 19 G HA2 0.154 4.115 3.960 0.002 0.000 0.282 19 G HA3 0.154 4.115 3.960 0.002 0.000 0.282 19 G C -0.852 173.868 174.900 -0.300 0.000 1.299 19 G CA -0.887 44.086 45.100 -0.212 0.000 1.018 19 G HN 0.721 nan 8.290 nan 0.000 0.478 20 T N 0.733 114.986 114.554 -0.501 0.000 2.771 20 T HA 0.626 4.977 4.350 0.002 0.000 0.281 20 T C -1.119 173.012 174.700 -0.948 0.000 0.982 20 T CA 0.170 61.910 62.100 -0.601 0.000 0.978 20 T CB 0.922 69.510 68.868 -0.467 0.000 0.930 20 T HN 0.491 nan 8.240 nan 0.000 0.447 21 W N 1.886 122.625 121.300 -0.935 0.000 2.844 21 W HA 0.640 5.305 4.660 0.008 0.000 0.340 21 W C -1.206 174.838 176.519 -0.792 0.000 1.093 21 W CA -0.994 55.868 57.345 -0.806 0.000 1.212 21 W CB 1.217 30.085 29.460 -0.987 0.000 1.422 21 W HN 0.568 nan 8.180 nan 0.000 0.515 22 Y N 0.921 121.350 120.300 0.216 0.000 2.391 22 Y HA 0.277 4.828 4.550 0.003 0.000 0.341 22 Y C 0.371 176.387 175.900 0.194 0.000 0.965 22 Y CA -1.368 56.829 58.100 0.161 0.000 1.067 22 Y CB 1.595 40.087 38.460 0.055 0.000 1.199 22 Y HN 0.254 nan 8.280 nan 0.000 0.450 23 E N 3.115 123.447 120.200 0.218 0.000 2.366 23 E HA -0.023 4.328 4.350 0.002 0.000 0.266 23 E C 0.569 177.161 176.600 -0.012 0.000 1.051 23 E CA -0.228 56.102 56.400 -0.117 0.000 0.884 23 E CB 1.228 30.927 29.700 -0.001 0.000 1.006 23 E HN 0.928 nan 8.360 nan 0.000 0.417 24 Q N 4.420 124.180 119.800 -0.067 0.000 2.557 24 Q HA -0.083 4.258 4.340 0.002 0.000 0.217 24 Q C 0.527 176.546 176.000 0.032 0.000 0.978 24 Q CA 0.761 56.572 55.803 0.013 0.000 0.950 24 Q CB 0.103 28.858 28.738 0.028 0.000 0.991 24 Q HN 0.572 nan 8.270 nan 0.000 0.533 25 L N -2.080 119.166 121.223 0.038 0.000 2.783 25 L HA 0.416 4.757 4.340 0.002 0.000 0.174 25 L C 1.585 178.489 176.870 0.056 0.000 1.235 25 L CA 0.763 55.631 54.840 0.048 0.000 0.862 25 L CB 0.146 42.238 42.059 0.054 0.000 1.249 25 L HN 0.303 nan 8.230 nan 0.000 0.518 26 G N -0.993 107.855 108.800 0.080 0.000 4.211 26 G HA2 0.072 4.033 3.960 0.002 0.000 0.192 26 G HA3 0.072 4.033 3.960 0.002 0.000 0.192 26 G C 0.038 175.017 174.900 0.131 0.000 0.951 26 G CA -0.137 45.020 45.100 0.095 0.000 0.804 26 G HN 0.160 nan 8.290 nan 0.000 0.489 27 S N 0.328 116.119 115.700 0.153 0.000 2.645 27 S HA 0.713 5.184 4.470 0.002 0.000 0.266 27 S C -0.153 174.502 174.600 0.092 0.000 1.258 27 S CA 0.153 58.436 58.200 0.139 0.000 0.990 27 S CB 1.615 64.960 63.200 0.241 0.000 0.967 27 S HN 0.125 nan 8.310 nan 0.000 0.556 28 T N 2.050 116.561 114.554 -0.072 0.000 2.971 28 T HA 0.598 4.949 4.350 0.002 0.000 0.304 28 T C -1.304 173.229 174.700 -0.279 0.000 1.038 28 T CA -0.516 61.495 62.100 -0.148 0.000 1.007 28 T CB 0.508 69.339 68.868 -0.062 0.000 1.055 28 T HN 0.483 nan 8.240 nan 0.000 0.451 29 F N 2.463 122.184 119.950 -0.382 0.000 2.578 29 F HA 0.825 5.354 4.527 0.003 0.000 0.311 29 F C -1.408 174.233 175.800 -0.265 0.000 1.094 29 F CA -1.516 56.254 58.000 -0.384 0.000 0.923 29 F CB 1.004 39.705 39.000 -0.499 0.000 1.230 29 F HN 0.208 nan 8.300 nan 0.000 0.450 30 I N 4.997 125.540 120.570 -0.044 0.000 2.321 30 I HA 0.505 4.676 4.170 0.002 0.000 0.291 30 I C -0.286 175.829 176.117 -0.003 0.000 0.998 30 I CA -0.853 60.391 61.300 -0.093 0.000 1.227 30 I CB 1.153 39.107 38.000 -0.078 0.000 1.368 30 I HN 0.629 nan 8.210 nan 0.000 0.466 31 V N 3.376 123.276 119.914 -0.025 0.000 2.769 31 V HA 0.691 4.812 4.120 0.002 0.000 0.312 31 V C 0.063 176.117 176.094 -0.066 0.000 1.061 31 V CA -0.573 61.705 62.300 -0.038 0.000 0.931 31 V CB 1.893 33.682 31.823 -0.057 0.000 1.010 31 V HN 0.733 nan 8.190 nan 0.000 0.433 32 T N 2.676 117.182 114.554 -0.080 0.000 2.812 32 T HA 0.730 5.081 4.350 0.002 0.000 0.282 32 T C -0.115 174.527 174.700 -0.096 0.000 0.990 32 T CA -0.148 61.905 62.100 -0.078 0.000 0.960 32 T CB 1.490 70.328 68.868 -0.050 0.000 0.948 32 T HN 1.192 nan 8.240 nan 0.000 0.438 33 A N 2.711 125.451 122.820 -0.134 0.000 2.258 33 A HA 0.752 5.073 4.320 0.002 0.000 0.316 33 A C 0.678 178.278 177.584 0.026 0.000 1.279 33 A CA -0.700 51.237 52.037 -0.166 0.000 0.876 33 A CB 0.372 19.037 19.000 -0.558 0.000 1.170 33 A HN 0.932 nan 8.150 nan 0.000 0.520 34 G N 0.876 109.771 108.800 0.158 0.000 2.415 34 G HA2 0.478 4.439 3.960 0.002 0.000 0.269 34 G HA3 0.478 4.439 3.960 0.002 0.000 0.269 34 G C 1.065 176.073 174.900 0.180 0.000 1.209 34 G CA 0.154 45.334 45.100 0.133 0.000 0.835 34 G HN 1.363 nan 8.290 nan 0.000 0.534 35 A N 1.451 124.331 122.820 0.100 0.000 2.032 35 A HA -0.084 4.237 4.320 0.002 0.000 0.221 35 A C 1.494 179.097 177.584 0.032 0.000 1.165 35 A CA 1.854 53.940 52.037 0.082 0.000 0.645 35 A CB 0.019 19.044 19.000 0.042 0.000 0.807 35 A HN 0.488 nan 8.150 nan 0.000 0.453 36 D N -2.251 118.148 120.400 -0.002 0.000 3.008 36 D HA 0.413 5.054 4.640 0.002 0.000 0.312 36 D C 0.839 177.045 176.300 -0.157 0.000 1.361 36 D CA 0.724 54.677 54.000 -0.079 0.000 0.858 36 D CB -0.195 40.574 40.800 -0.051 0.000 1.098 36 D HN 0.459 nan 8.370 nan 0.000 0.482 37 G N -0.106 108.525 108.800 -0.281 0.000 2.179 37 G HA2 -0.114 3.847 3.960 0.002 0.000 0.220 37 G HA3 -0.114 3.847 3.960 0.002 0.000 0.220 37 G C 0.548 175.404 174.900 -0.073 0.000 0.990 37 G CA -0.072 44.686 45.100 -0.570 0.000 0.646 37 G HN 0.633 nan 8.290 nan 0.000 0.517 38 A N -0.002 122.885 122.820 0.112 0.000 2.354 38 A HA 0.782 5.103 4.320 0.002 0.000 0.269 38 A C -0.324 177.389 177.584 0.215 0.000 1.109 38 A CA -0.044 52.076 52.037 0.137 0.000 0.800 38 A CB 0.962 20.004 19.000 0.070 0.000 1.045 38 A HN 0.913 nan 8.150 nan 0.000 0.489 39 L N 2.396 123.699 121.223 0.132 0.000 2.325 39 L HA 0.626 4.967 4.340 0.002 0.000 0.281 39 L C 0.407 177.266 176.870 -0.018 0.000 1.004 39 L CA 0.409 55.269 54.840 0.033 0.000 0.823 39 L CB 1.679 43.758 42.059 0.032 0.000 1.236 39 L HN 0.923 nan 8.230 nan 0.000 0.415 40 T N 0.363 114.886 114.554 -0.050 0.000 2.903 40 T HA 1.000 5.351 4.350 0.002 0.000 0.299 40 T C -0.176 174.480 174.700 -0.074 0.000 1.093 40 T CA -0.158 61.910 62.100 -0.052 0.000 1.002 40 T CB 2.293 71.146 68.868 -0.024 0.000 1.127 40 T HN 0.957 nan 8.240 nan 0.000 0.488 41 G N 0.194 108.955 108.800 -0.066 0.000 2.398 41 G HA2 0.481 4.442 3.960 0.002 0.000 0.251 41 G HA3 0.481 4.442 3.960 0.002 0.000 0.251 41 G C -0.847 174.038 174.900 -0.025 0.000 1.277 41 G CA 0.054 45.125 45.100 -0.048 0.000 0.927 41 G HN 1.505 nan 8.290 nan 0.000 0.477 42 T N -1.717 112.844 114.554 0.012 0.000 2.923 42 T HA 0.617 4.968 4.350 0.002 0.000 0.311 42 T C -2.133 172.656 174.700 0.149 0.000 1.183 42 T CA -0.390 61.754 62.100 0.074 0.000 1.020 42 T CB 1.747 70.657 68.868 0.069 0.000 1.165 42 T HN 1.096 nan 8.240 nan 0.000 0.482 43 Y N 2.803 123.162 120.300 0.098 0.000 2.331 43 Y HA 0.547 5.098 4.550 0.002 0.000 0.338 43 Y C 0.464 176.550 175.900 0.311 0.000 0.976 43 Y CA -0.478 57.740 58.100 0.195 0.000 1.137 43 Y CB 1.001 39.545 38.460 0.141 0.000 1.172 43 Y HN 0.700 nan 8.280 nan 0.000 0.478 51 E N 0.834 121.033 120.200 -0.002 0.000 2.418 51 E HA -0.008 4.343 4.350 0.002 0.000 0.197 51 E C 1.423 178.028 176.600 0.007 0.000 1.026 51 E CA 1.013 57.434 56.400 0.035 0.000 0.862 51 E CB 0.128 29.765 29.700 -0.105 0.000 0.799 51 E HN 0.472 nan 8.360 nan 0.000 0.518 52 S N -0.159 115.558 115.700 0.027 0.000 2.557 52 S HA 0.167 4.638 4.470 0.002 0.000 0.223 52 S C 0.408 175.087 174.600 0.132 0.000 0.969 52 S CA -0.410 57.871 58.200 0.134 0.000 0.927 52 S CB 0.180 63.485 63.200 0.174 0.000 0.806 52 S HN -0.059 nan 8.310 nan 0.000 0.489 53 R N 1.070 121.523 120.500 -0.078 0.000 2.254 53 R HA 0.575 4.916 4.340 0.002 0.000 0.318 53 R C -1.611 174.551 176.300 -0.230 0.000 1.031 53 R CA -0.070 56.021 56.100 -0.015 0.000 0.905 53 R CB 0.592 30.899 30.300 0.012 0.000 1.050 53 R HN 0.311 nan 8.270 nan 0.000 0.456 54 Y N 0.725 121.131 120.300 0.175 0.000 2.553 54 Y HA 0.380 4.931 4.550 0.003 0.000 0.347 54 Y C -0.349 175.567 175.900 0.026 0.000 1.019 54 Y CA -1.133 57.020 58.100 0.089 0.000 1.032 54 Y CB 1.435 39.925 38.460 0.051 0.000 1.284 54 Y HN 0.129 nan 8.280 nan 0.000 0.466 55 V N 3.998 123.992 119.914 0.133 0.000 2.583 55 V HA 0.341 4.462 4.120 0.002 0.000 0.287 55 V C -0.303 175.789 176.094 -0.004 0.000 1.051 55 V CA -0.385 61.941 62.300 0.045 0.000 1.010 55 V CB 0.851 32.683 31.823 0.016 0.000 0.988 55 V HN 0.583 nan 8.190 nan 0.000 0.478 56 L N 3.258 124.466 121.223 -0.025 0.000 2.342 56 L HA 0.998 5.339 4.340 0.002 0.000 0.271 56 L C -0.390 176.455 176.870 -0.042 0.000 1.008 56 L CA -0.025 54.783 54.840 -0.053 0.000 0.818 56 L CB 2.295 44.262 42.059 -0.153 0.000 1.296 56 L HN 0.534 nan 8.230 nan 0.000 0.427 57 T N 0.740 115.299 114.554 0.009 0.000 2.900 57 T HA 0.904 5.255 4.350 0.002 0.000 0.303 57 T C -0.514 174.237 174.700 0.085 0.000 1.142 57 T CA 0.094 62.206 62.100 0.019 0.000 1.007 57 T CB 1.528 70.403 68.868 0.011 0.000 1.156 57 T HN 1.324 nan 8.240 nan 0.000 0.490 58 G N 2.404 111.256 108.800 0.086 0.000 2.561 58 G HA2 0.673 4.634 3.960 0.002 0.000 0.310 58 G HA3 0.673 4.634 3.960 0.002 0.000 0.310 58 G C -2.034 172.944 174.900 0.130 0.000 1.292 58 G CA -0.738 44.448 45.100 0.144 0.000 0.811 58 G HN 0.692 nan 8.290 nan 0.000 0.482 59 R N -1.153 119.443 120.500 0.160 0.000 2.808 59 R HA 0.650 4.991 4.340 0.002 0.000 0.272 59 R C -1.583 174.861 176.300 0.239 0.000 0.995 59 R CA -0.688 55.502 56.100 0.150 0.000 0.917 59 R CB 1.699 32.038 30.300 0.065 0.000 1.217 59 R HN 0.900 nan 8.270 nan 0.000 0.471 60 Y N -2.301 118.018 120.300 0.032 0.000 2.597 60 Y HA 0.402 4.954 4.550 0.004 0.000 0.340 60 Y C -0.762 175.154 175.900 0.027 0.000 1.097 60 Y CA -1.589 56.533 58.100 0.036 0.000 1.037 60 Y CB 1.041 39.511 38.460 0.016 0.000 1.305 60 Y HN 0.441 nan 8.280 nan 0.000 0.463 61 D N 1.660 122.077 120.400 0.029 0.000 2.342 61 D HA 0.087 4.728 4.640 0.002 0.000 0.260 61 D C 0.740 176.974 176.300 -0.109 0.000 1.278 61 D CA 0.664 54.627 54.000 -0.062 0.000 0.910 61 D CB 0.771 41.597 40.800 0.044 0.000 1.079 61 D HN 0.693 nan 8.370 nan 0.000 0.496 62 S N 2.297 117.776 115.700 -0.367 0.000 2.593 62 S HA 0.242 4.713 4.470 0.002 0.000 0.217 62 S C 0.756 175.336 174.600 -0.034 0.000 0.966 62 S CA -0.134 57.917 58.200 -0.248 0.000 0.914 62 S CB 0.283 63.240 63.200 -0.404 0.000 0.776 62 S HN 0.452 nan 8.310 nan 0.000 0.523 63 A N 2.616 125.425 122.820 -0.018 0.000 3.317 63 A HA 0.584 4.905 4.320 0.002 0.000 0.307 63 A C -2.521 175.085 177.584 0.038 0.000 1.003 63 A CA -1.267 50.781 52.037 0.018 0.000 0.882 63 A CB 0.449 19.449 19.000 0.001 0.000 1.136 63 A HN 0.396 nan 8.150 nan 0.000 0.488 64 P HA 0.427 nan 4.420 nan 0.000 0.273 64 P C 0.453 177.791 177.300 0.064 0.000 1.250 64 P CA -0.036 63.111 63.100 0.078 0.000 0.793 64 P CB 0.779 32.551 31.700 0.119 0.000 1.011 65 A N 0.699 123.555 122.820 0.060 0.000 2.429 65 A HA 0.292 4.613 4.320 0.002 0.000 0.242 65 A C 1.137 178.753 177.584 0.053 0.000 1.088 65 A CA 0.568 52.635 52.037 0.049 0.000 0.784 65 A CB -0.706 18.321 19.000 0.045 0.000 1.038 65 A HN 0.653 nan 8.150 nan 0.000 0.501 66 T N -2.308 112.272 114.554 0.043 0.000 3.174 66 T HA 0.203 4.554 4.350 0.002 0.000 0.269 66 T C 0.040 174.763 174.700 0.038 0.000 1.017 66 T CA 0.459 62.585 62.100 0.043 0.000 0.899 66 T CB -0.187 68.703 68.868 0.037 0.000 1.077 66 T HN 0.680 nan 8.240 nan 0.000 0.552 67 D N 0.628 121.050 120.400 0.037 0.000 2.340 67 D HA 0.304 4.945 4.640 0.002 0.000 0.217 67 D C 1.663 177.982 176.300 0.032 0.000 1.081 67 D CA 0.319 54.338 54.000 0.031 0.000 0.842 67 D CB -0.419 40.398 40.800 0.028 0.000 0.934 67 D HN 0.494 nan 8.370 nan 0.000 0.511 68 G N -0.439 108.384 108.800 0.038 0.000 2.195 68 G HA2 -0.262 3.699 3.960 0.002 0.000 0.224 68 G HA3 -0.262 3.699 3.960 0.002 0.000 0.224 68 G C 0.447 175.370 174.900 0.039 0.000 0.990 68 G CA 0.080 45.201 45.100 0.037 0.000 0.639 68 G HN 0.390 nan 8.290 nan 0.000 0.514 69 S N 0.535 116.262 115.700 0.045 0.000 2.576 69 S HA 0.510 4.981 4.470 0.002 0.000 0.272 69 S C 1.208 175.847 174.600 0.066 0.000 1.352 69 S CA 0.301 58.531 58.200 0.050 0.000 1.021 69 S CB 1.126 64.357 63.200 0.052 0.000 0.887 69 S HN 1.266 nan 8.310 nan 0.000 0.542 70 G N 0.332 109.173 108.800 0.069 0.000 2.543 70 G HA2 0.470 4.431 3.960 0.002 0.000 0.290 70 G HA3 0.470 4.431 3.960 0.002 0.000 0.290 70 G C -0.810 174.174 174.900 0.140 0.000 1.310 70 G CA -0.569 44.589 45.100 0.096 0.000 1.025 70 G HN 0.578 nan 8.290 nan 0.000 0.502 71 T N 0.881 115.561 114.554 0.210 0.000 2.753 71 T HA 0.552 4.903 4.350 0.002 0.000 0.297 71 T C 0.535 175.363 174.700 0.213 0.000 0.981 71 T CA -0.036 62.205 62.100 0.233 0.000 0.956 71 T CB 0.925 69.984 68.868 0.317 0.000 0.936 71 T HN 0.793 nan 8.240 nan 0.000 0.463 72 A N 4.192 127.111 122.820 0.164 0.000 2.477 72 A HA 0.629 4.950 4.320 0.002 0.000 0.246 72 A C -0.233 177.459 177.584 0.180 0.000 1.078 72 A CA -0.179 51.945 52.037 0.146 0.000 0.770 72 A CB -0.343 18.718 19.000 0.101 0.000 1.011 72 A HN 0.762 nan 8.150 nan 0.000 0.494 73 L N -0.421 120.911 121.223 0.181 0.000 2.630 73 L HA 1.021 5.362 4.340 0.002 0.000 0.258 73 L C -0.043 176.939 176.870 0.187 0.000 1.072 73 L CA -0.157 54.815 54.840 0.221 0.000 0.885 73 L CB 0.997 43.218 42.059 0.270 0.000 1.502 73 L HN 1.117 nan 8.230 nan 0.000 0.406 74 G N -1.497 107.439 108.800 0.226 0.000 2.698 74 G HA2 0.697 4.658 3.960 0.002 0.000 0.293 74 G HA3 0.697 4.658 3.960 0.002 0.000 0.293 74 G C -2.516 172.574 174.900 0.317 0.000 1.437 74 G CA -0.172 45.023 45.100 0.158 0.000 0.852 74 G HN 1.402 nan 8.290 nan 0.000 0.499 75 W N -0.513 120.817 121.300 0.051 0.000 3.146 75 W HA 0.768 5.429 4.660 0.002 0.000 0.319 75 W C -1.123 175.459 176.519 0.105 0.000 1.258 75 W CA -1.200 56.144 57.345 -0.002 0.000 1.189 75 W CB 0.890 30.247 29.460 -0.172 0.000 1.412 75 W HN 0.608 nan 8.180 nan 0.000 0.567 76 T N 1.800 116.500 114.554 0.243 0.000 2.887 76 T HA 0.668 5.019 4.350 0.002 0.000 0.288 76 T C -1.409 173.339 174.700 0.080 0.000 1.021 76 T CA -0.703 61.458 62.100 0.103 0.000 1.000 76 T CB 1.899 70.768 68.868 0.002 0.000 1.034 76 T HN 0.461 nan 8.240 nan 0.000 0.467 77 V N 1.945 121.801 119.914 -0.097 0.000 2.525 77 V HA 0.711 4.832 4.120 0.002 0.000 0.299 77 V C -0.090 175.591 176.094 -0.689 0.000 1.034 77 V CA -1.015 61.022 62.300 -0.439 0.000 0.863 77 V CB 1.542 32.894 31.823 -0.786 0.000 0.999 77 V HN 1.128 nan 8.190 nan 0.000 0.423 78 A N 3.930 126.463 122.820 -0.480 0.000 2.301 78 A HA 0.591 4.912 4.320 0.002 0.000 0.298 78 A C -0.557 176.742 177.584 -0.474 0.000 1.185 78 A CA -0.395 51.407 52.037 -0.393 0.000 0.830 78 A CB 0.274 19.189 19.000 -0.142 0.000 1.112 78 A HN 0.934 nan 8.150 nan 0.000 0.508 79 W N 2.499 123.718 121.300 -0.136 0.000 1.496 79 W HA 0.371 5.032 4.660 0.002 0.000 0.422 79 W C 0.709 177.254 176.519 0.043 0.000 0.638 79 W CA -0.020 57.168 57.345 -0.262 0.000 2.105 79 W CB 0.132 29.392 29.460 -0.333 0.000 1.639 79 W HN 0.627 nan 8.180 nan 0.000 0.304 80 K N 2.756 123.357 120.400 0.335 0.000 2.507 80 K HA 0.261 4.582 4.320 0.002 0.000 0.251 80 K C -0.489 176.296 176.600 0.308 0.000 0.943 80 K CA -0.559 55.907 56.287 0.300 0.000 0.794 80 K CB 0.964 33.547 32.500 0.137 0.000 1.188 80 K HN 0.186 nan 8.250 nan 0.000 0.428 81 N N 1.598 120.400 118.700 0.170 0.000 3.283 81 N HA 0.254 4.995 4.740 0.002 0.000 0.338 81 N C -0.129 175.312 175.510 -0.116 0.000 1.517 81 N CA -0.728 52.293 53.050 -0.049 0.000 0.733 81 N CB 0.108 38.420 38.487 -0.291 0.000 1.797 81 N HN 0.402 nan 8.380 nan 0.000 0.637 82 N N -1.343 117.182 118.700 -0.293 0.000 2.515 82 N HA 0.024 4.765 4.740 0.002 0.000 0.185 82 N C -0.008 175.179 175.510 -0.540 0.000 1.109 82 N CA 0.715 53.506 53.050 -0.431 0.000 0.903 82 N CB -0.210 37.937 38.487 -0.568 0.000 0.969 82 N HN 0.469 nan 8.380 nan 0.000 0.450 83 Y N -0.390 119.894 120.300 -0.027 0.000 2.535 83 Y HA 0.360 4.911 4.550 0.002 0.000 0.266 83 Y C 0.688 176.593 175.900 0.009 0.000 1.088 83 Y CA -0.075 58.017 58.100 -0.014 0.000 1.285 83 Y CB 0.628 39.069 38.460 -0.032 0.000 1.166 83 Y HN -0.202 nan 8.280 nan 0.000 0.525 84 R N -0.094 120.497 120.500 0.152 0.000 2.739 84 R HA 0.456 4.797 4.340 0.002 0.000 0.271 84 R C -1.757 174.624 176.300 0.135 0.000 1.010 84 R CA -0.738 55.448 56.100 0.144 0.000 0.897 84 R CB 1.307 31.718 30.300 0.186 0.000 1.236 84 R HN -0.128 nan 8.270 nan 0.000 0.466 85 N N 0.259 118.983 118.700 0.040 0.000 2.549 85 N HA 0.355 5.096 4.740 0.002 0.000 0.290 85 N C -1.122 174.234 175.510 -0.257 0.000 1.122 85 N CA -0.259 52.752 53.050 -0.064 0.000 0.885 85 N CB 2.067 40.467 38.487 -0.146 0.000 1.455 85 N HN 0.631 nan 8.380 nan 0.000 0.521 86 A N 2.106 124.861 122.820 -0.109 0.000 2.275 86 A HA 0.171 4.492 4.320 0.002 0.000 0.212 86 A C -0.014 177.530 177.584 -0.067 0.000 1.201 86 A CA 0.182 52.156 52.037 -0.106 0.000 0.843 86 A CB -0.501 18.480 19.000 -0.033 0.000 0.873 86 A HN 0.790 nan 8.150 nan 0.000 0.492 87 H N 0.307 119.428 119.070 0.084 0.000 2.756 87 H HA -0.143 4.413 4.556 0.001 0.000 0.315 87 H C 0.139 175.497 175.328 0.050 0.000 1.210 87 H CA 0.755 56.835 56.048 0.054 0.000 1.150 87 H CB -2.152 27.627 29.762 0.028 0.000 1.463 87 H HN 0.882 nan 8.280 nan 0.000 0.427 88 S N -1.938 113.865 115.700 0.172 0.000 2.611 88 S HA 0.910 5.381 4.470 0.002 0.000 0.268 88 S C -0.784 173.924 174.600 0.181 0.000 1.156 88 S CA -0.459 57.828 58.200 0.147 0.000 0.817 88 S CB 2.906 66.175 63.200 0.114 0.000 1.122 88 S HN 0.966 nan 8.310 nan 0.000 0.466 89 A N 0.532 123.417 122.820 0.108 0.000 2.539 89 A HA 0.893 5.214 4.320 0.002 0.000 0.296 89 A C -0.613 176.950 177.584 -0.036 0.000 1.073 89 A CA -0.751 51.271 52.037 -0.025 0.000 0.700 89 A CB 1.831 20.783 19.000 -0.080 0.000 1.296 89 A HN 0.874 nan 8.150 nan 0.000 0.405 90 T N 1.628 116.074 114.554 -0.181 0.000 2.841 90 T HA 0.710 5.061 4.350 0.002 0.000 0.283 90 T C -0.291 174.128 174.700 -0.470 0.000 1.000 90 T CA -0.045 61.849 62.100 -0.344 0.000 0.977 90 T CB 1.404 69.930 68.868 -0.570 0.000 0.979 90 T HN 1.061 nan 8.240 nan 0.000 0.446 91 T N 0.405 114.699 114.554 -0.434 0.000 2.829 91 T HA 0.625 4.976 4.350 0.002 0.000 0.280 91 T C -0.978 173.457 174.700 -0.443 0.000 0.999 91 T CA -0.857 61.049 62.100 -0.324 0.000 0.983 91 T CB 1.100 69.874 68.868 -0.156 0.000 0.968 91 T HN 0.518 nan 8.240 nan 0.000 0.446 92 W N 1.969 122.945 121.300 -0.541 0.000 2.429 92 W HA 0.556 5.213 4.660 -0.004 0.000 0.314 92 W C 0.101 176.320 176.519 -0.500 0.000 1.062 92 W CA -0.847 56.128 57.345 -0.616 0.000 1.211 92 W CB 2.069 30.681 29.460 -1.413 0.000 1.305 92 W HN 0.719 nan 8.180 nan 0.000 0.476 93 S N 2.379 118.050 115.700 -0.048 0.000 2.498 93 S HA 0.845 5.316 4.470 0.002 0.000 0.317 93 S C -0.055 174.577 174.600 0.053 0.000 1.090 93 S CA -0.004 58.193 58.200 -0.005 0.000 1.089 93 S CB 1.022 64.220 63.200 -0.002 0.000 0.997 93 S HN 0.739 nan 8.310 nan 0.000 0.470 94 G N 3.093 111.943 108.800 0.083 0.000 2.529 94 G HA2 0.562 4.523 3.960 0.002 0.000 0.238 94 G HA3 0.562 4.523 3.960 0.002 0.000 0.238 94 G C -2.056 172.929 174.900 0.141 0.000 1.207 94 G CA -0.690 44.484 45.100 0.124 0.000 0.928 94 G HN 0.844 nan 8.290 nan 0.000 0.495 95 Q N -1.279 118.615 119.800 0.158 0.000 2.377 95 Q HA 0.583 4.924 4.340 0.002 0.000 0.279 95 Q C -1.925 174.183 176.000 0.181 0.000 1.049 95 Q CA -1.042 54.861 55.803 0.166 0.000 0.825 95 Q CB 2.620 31.435 28.738 0.128 0.000 1.401 95 Q HN 0.729 nan 8.270 nan 0.000 0.404 96 Y N 1.444 121.785 120.300 0.068 0.000 2.313 96 Y HA 0.550 5.099 4.550 -0.001 0.000 0.332 96 Y C -1.370 174.580 175.900 0.083 0.000 1.071 96 Y CA -0.528 57.596 58.100 0.041 0.000 1.169 96 Y CB 1.305 39.772 38.460 0.012 0.000 1.192 96 Y HN 0.501 nan 8.280 nan 0.000 0.487 97 V N 6.600 126.205 119.914 -0.514 0.000 2.407 97 V HA 0.471 4.592 4.120 0.002 0.000 0.291 97 V C 0.387 176.114 176.094 -0.612 0.000 1.018 97 V CA -0.639 61.422 62.300 -0.399 0.000 0.842 97 V CB 1.266 33.007 31.823 -0.136 0.000 0.996 97 V HN 1.057 nan 8.190 nan 0.000 0.426 98 G N 2.810 111.343 108.800 -0.444 0.000 2.355 98 G HA2 0.630 4.591 3.960 0.002 0.000 0.276 98 G HA3 0.630 4.591 3.960 0.002 0.000 0.276 98 G C 0.182 175.036 174.900 -0.077 0.000 1.198 98 G CA 0.511 45.492 45.100 -0.199 0.000 0.876 98 G HN 1.159 nan 8.290 nan 0.000 0.478 99 G N -0.013 108.764 108.800 -0.038 0.000 2.570 99 G HA2 0.621 4.582 3.960 0.002 0.000 0.310 99 G HA3 0.621 4.582 3.960 0.002 0.000 0.310 99 G C 0.842 175.747 174.900 0.008 0.000 1.266 99 G CA 0.274 45.369 45.100 -0.008 0.000 0.825 99 G HN 1.044 nan 8.290 nan 0.000 0.483 100 A N -0.681 122.146 122.820 0.012 0.000 1.883 100 A HA 0.126 4.447 4.320 0.002 0.000 0.217 100 A C 1.169 178.763 177.584 0.017 0.000 1.186 100 A CA 2.190 54.236 52.037 0.014 0.000 0.624 100 A CB -0.451 18.557 19.000 0.013 0.000 0.822 100 A HN 0.611 nan 8.150 nan 0.000 0.444 101 E N 0.019 120.233 120.200 0.023 0.000 2.035 101 E HA 0.526 4.877 4.350 0.002 0.000 0.271 101 E C -0.394 176.237 176.600 0.051 0.000 0.953 101 E CA -0.428 55.995 56.400 0.039 0.000 0.777 101 E CB 0.758 30.488 29.700 0.050 0.000 1.104 101 E HN 0.461 nan 8.360 nan 0.000 0.408 102 A N 4.940 127.797 122.820 0.062 0.000 2.520 102 A HA 0.309 4.630 4.320 0.002 0.000 0.245 102 A C -0.306 177.429 177.584 0.251 0.000 1.072 102 A CA 0.100 52.186 52.037 0.082 0.000 0.761 102 A CB 0.229 19.337 19.000 0.181 0.000 1.004 102 A HN 0.720 nan 8.150 nan 0.000 0.499 103 R N 1.151 121.745 120.500 0.156 0.000 2.808 103 R HA 0.716 5.057 4.340 0.002 0.000 0.272 103 R C -1.371 175.009 176.300 0.134 0.000 0.995 103 R CA -0.611 55.654 56.100 0.276 0.000 0.917 103 R CB 1.749 32.156 30.300 0.179 0.000 1.217 103 R HN 0.571 nan 8.270 nan 0.000 0.471 104 I N 1.833 122.498 120.570 0.159 0.000 2.382 104 I HA 0.312 4.483 4.170 0.002 0.000 0.285 104 I C -0.723 175.592 176.117 0.330 0.000 1.007 104 I CA -0.872 60.509 61.300 0.136 0.000 1.142 104 I CB 1.497 39.458 38.000 -0.066 0.000 1.289 104 I HN 0.395 nan 8.210 nan 0.000 0.453 105 N N 5.276 124.127 118.700 0.251 0.000 2.419 105 N HA 0.395 5.136 4.740 0.002 0.000 0.264 105 N C -0.248 175.432 175.510 0.284 0.000 1.031 105 N CA -0.194 53.013 53.050 0.261 0.000 0.951 105 N CB 1.899 40.484 38.487 0.163 0.000 1.101 105 N HN 0.660 nan 8.380 nan 0.000 0.488 106 T N -1.043 113.735 114.554 0.373 0.000 2.906 106 T HA 0.454 4.805 4.350 0.002 0.000 0.295 106 T C -0.530 174.358 174.700 0.313 0.000 1.075 106 T CA -0.923 61.388 62.100 0.352 0.000 1.005 106 T CB 2.184 71.366 68.868 0.525 0.000 1.136 106 T HN 0.232 nan 8.240 nan 0.000 0.498 107 Q N 1.019 120.934 119.800 0.191 0.000 2.306 107 Q HA 0.505 4.846 4.340 0.002 0.000 0.265 107 Q C -1.015 175.004 176.000 0.033 0.000 1.022 107 Q CA -0.888 54.954 55.803 0.066 0.000 0.853 107 Q CB 2.498 31.224 28.738 -0.020 0.000 1.327 107 Q HN 0.869 nan 8.270 nan 0.000 0.449 108 W N 1.503 122.727 121.300 -0.127 0.000 3.031 108 W HA 0.709 5.368 4.660 -0.002 0.000 0.337 108 W C -2.086 174.250 176.519 -0.306 0.000 1.187 108 W CA -1.010 56.113 57.345 -0.370 0.000 1.166 108 W CB 0.821 29.835 29.460 -0.743 0.000 1.437 108 W HN 0.411 nan 8.180 nan 0.000 0.551 109 L N 3.746 125.002 121.223 0.055 0.000 2.376 109 L HA 0.397 4.738 4.340 0.002 0.000 0.275 109 L C -0.958 175.950 176.870 0.063 0.000 0.987 109 L CA -0.998 53.870 54.840 0.046 0.000 0.828 109 L CB 1.896 43.923 42.059 -0.052 0.000 1.249 109 L HN 0.274 nan 8.230 nan 0.000 0.409 110 L N 3.097 124.424 121.223 0.172 0.000 2.280 110 L HA 0.581 4.922 4.340 0.002 0.000 0.287 110 L C -0.339 176.550 176.870 0.031 0.000 1.023 110 L CA 0.332 55.207 54.840 0.058 0.000 0.819 110 L CB 1.599 43.678 42.059 0.034 0.000 1.212 110 L HN 0.458 nan 8.230 nan 0.000 0.420 111 T N 3.624 118.181 114.554 0.004 0.000 2.779 111 T HA 0.548 4.899 4.350 0.002 0.000 0.280 111 T C -0.248 174.456 174.700 0.007 0.000 0.987 111 T CA -0.315 61.782 62.100 -0.006 0.000 0.966 111 T CB 1.044 69.902 68.868 -0.017 0.000 0.933 111 T HN 0.672 nan 8.240 nan 0.000 0.442 112 S N 1.597 117.292 115.700 -0.009 0.000 2.509 112 S HA 0.646 5.117 4.470 0.002 0.000 0.297 112 S C 0.647 175.244 174.600 -0.007 0.000 1.118 112 S CA -0.852 57.350 58.200 0.004 0.000 1.074 112 S CB 1.448 64.638 63.200 -0.017 0.000 1.038 112 S HN 0.884 nan 8.310 nan 0.000 0.498 113 G N 1.799 110.610 108.800 0.019 0.000 2.361 113 G HA2 0.466 4.427 3.960 0.002 0.000 0.260 113 G HA3 0.466 4.427 3.960 0.002 0.000 0.260 113 G C -0.065 174.819 174.900 -0.028 0.000 1.261 113 G CA -0.225 44.870 45.100 -0.009 0.000 0.897 113 G HN 0.682 nan 8.290 nan 0.000 0.499 114 T N -0.543 113.981 114.554 -0.049 0.000 2.916 114 T HA 0.665 5.016 4.350 0.002 0.000 0.305 114 T C 0.431 175.102 174.700 -0.049 0.000 1.119 114 T CA -0.131 61.931 62.100 -0.064 0.000 1.008 114 T CB 1.555 70.362 68.868 -0.101 0.000 1.129 114 T HN 0.840 nan 8.240 nan 0.000 0.480 115 T N 0.592 115.120 114.554 -0.043 0.000 2.726 115 T HA 0.317 4.668 4.350 0.002 0.000 0.294 115 T C 1.157 175.849 174.700 -0.014 0.000 1.013 115 T CA -0.197 61.889 62.100 -0.024 0.000 0.996 115 T CB 0.353 69.214 68.868 -0.012 0.000 1.016 115 T HN 0.756 nan 8.240 nan 0.000 0.529 116 E N 0.495 120.698 120.200 0.005 0.000 2.110 116 E HA -0.056 4.295 4.350 0.002 0.000 0.193 116 E C 2.433 179.067 176.600 0.055 0.000 0.988 116 E CA 1.159 57.573 56.400 0.023 0.000 0.804 116 E CB -0.449 29.266 29.700 0.024 0.000 0.745 116 E HN 0.783 nan 8.360 nan 0.000 0.458 117 A N 1.130 123.990 122.820 0.066 0.000 2.015 117 A HA -0.126 4.195 4.320 0.002 0.000 0.219 117 A C 1.432 179.132 177.584 0.194 0.000 1.163 117 A CA 1.200 53.317 52.037 0.133 0.000 0.646 117 A CB -0.126 18.940 19.000 0.110 0.000 0.806 117 A HN 0.115 nan 8.150 nan 0.000 0.448 118 N N -0.335 118.380 118.700 0.024 0.000 2.268 118 N HA 0.286 5.027 4.740 0.002 0.000 0.204 118 N C 1.258 176.558 175.510 -0.351 0.000 1.124 118 N CA 0.699 53.622 53.050 -0.212 0.000 0.838 118 N CB 0.068 38.441 38.487 -0.189 0.000 0.994 118 N HN 0.404 nan 8.380 nan 0.000 0.489 119 A N 1.017 123.774 122.820 -0.104 0.000 1.972 119 A HA -0.125 4.196 4.320 0.002 0.000 0.219 119 A C 1.855 179.382 177.584 -0.094 0.000 1.169 119 A CA 0.897 52.883 52.037 -0.084 0.000 0.635 119 A CB -0.893 18.111 19.000 0.006 0.000 0.810 119 A HN 0.645 nan 8.150 nan 0.000 0.446 120 W N 1.336 122.633 121.300 -0.006 0.000 2.350 120 W HA -0.141 4.519 4.660 -0.000 0.000 0.289 120 W C 0.976 177.490 176.519 -0.008 0.000 1.215 120 W CA 1.310 58.650 57.345 -0.008 0.000 1.236 120 W CB -0.529 28.927 29.460 -0.008 0.000 1.130 120 W HN 0.478 nan 8.180 nan 0.000 0.541 121 K N 1.811 121.635 120.400 -0.961 0.000 2.675 121 K HA 0.205 4.526 4.320 0.002 0.000 0.213 121 K C 1.182 177.533 176.600 -0.416 0.000 1.074 121 K CA 0.648 56.455 56.287 -0.800 0.000 1.172 121 K CB -0.110 31.507 32.500 -1.472 0.000 0.927 121 K HN 0.038 nan 8.250 nan 0.000 0.471 122 S N -0.419 115.128 115.700 -0.255 0.000 2.478 122 S HA 0.019 4.490 4.470 0.002 0.000 0.222 122 S C 0.493 175.039 174.600 -0.091 0.000 1.008 122 S CA 0.040 58.146 58.200 -0.157 0.000 0.928 122 S CB -0.012 63.123 63.200 -0.109 0.000 0.781 122 S HN 0.224 nan 8.310 nan 0.000 0.518 123 T N 2.449 116.961 114.554 -0.070 0.000 2.812 123 T HA 0.604 4.955 4.350 0.002 0.000 0.282 123 T C -0.668 174.017 174.700 -0.025 0.000 0.990 123 T CA -0.585 61.495 62.100 -0.034 0.000 0.960 123 T CB 1.537 70.388 68.868 -0.029 0.000 0.948 123 T HN 0.180 nan 8.240 nan 0.000 0.438 124 L N 2.732 123.964 121.223 0.014 0.000 2.379 124 L HA 0.788 5.129 4.340 0.002 0.000 0.269 124 L C -0.155 176.668 176.870 -0.077 0.000 1.084 124 L CA -0.887 53.966 54.840 0.023 0.000 0.802 124 L CB 1.445 43.605 42.059 0.169 0.000 1.175 124 L HN 0.320 nan 8.230 nan 0.000 0.448 125 V N 1.316 121.048 119.914 -0.304 0.000 2.709 125 V HA 0.959 5.080 4.120 0.002 0.000 0.308 125 V C -0.186 175.257 176.094 -1.084 0.000 1.062 125 V CA 0.182 62.124 62.300 -0.597 0.000 0.901 125 V CB 1.678 33.302 31.823 -0.331 0.000 1.003 125 V HN 0.860 nan 8.190 nan 0.000 0.425 126 G N 4.223 111.900 108.800 -1.871 0.000 2.731 126 G HA2 0.745 4.706 3.960 0.002 0.000 0.309 126 G HA3 0.745 4.706 3.960 0.002 0.000 0.309 126 G C -1.494 172.651 174.900 -1.259 0.000 1.273 126 G CA -0.072 44.055 45.100 -1.622 0.000 0.798 126 G HN 1.385 nan 8.290 nan 0.000 0.509 127 H N -1.842 116.938 119.070 -0.482 0.000 3.008 127 H HA 0.855 5.411 4.556 0.000 0.000 0.354 127 H C -1.776 173.766 175.328 0.357 0.000 1.252 127 H CA -0.902 55.126 56.048 -0.032 0.000 1.117 127 H CB 2.844 32.588 29.762 -0.031 0.000 1.857 127 H HN 0.541 nan 8.280 nan 0.000 0.547 128 D N -0.354 120.354 120.400 0.513 0.000 2.648 128 D HA 0.343 4.984 4.640 0.002 0.000 0.244 128 D C -1.199 175.272 176.300 0.285 0.000 1.244 128 D CA -0.378 53.829 54.000 0.345 0.000 0.772 128 D CB 2.948 43.938 40.800 0.317 0.000 1.379 128 D HN 0.686 nan 8.370 nan 0.000 0.428 129 T N 1.681 116.291 114.554 0.094 0.000 2.824 129 T HA 0.589 4.940 4.350 0.002 0.000 0.282 129 T C -0.503 174.210 174.700 0.022 0.000 0.993 129 T CA -0.408 61.795 62.100 0.171 0.000 0.967 129 T CB 0.553 69.524 68.868 0.173 0.000 0.960 129 T HN 0.121 nan 8.240 nan 0.000 0.441 130 F N 1.819 121.942 119.950 0.288 0.000 2.492 130 F HA 0.701 5.229 4.527 0.002 0.000 0.327 130 F C 1.010 177.083 175.800 0.455 0.000 1.079 130 F CA -0.801 57.403 58.000 0.339 0.000 0.967 130 F CB 2.121 41.287 39.000 0.277 0.000 1.169 130 F HN 0.565 nan 8.300 nan 0.000 0.472 131 T N -1.967 112.985 114.554 0.663 0.000 2.896 131 T HA 0.384 4.735 4.350 0.002 0.000 0.297 131 T C 0.134 175.006 174.700 0.285 0.000 1.108 131 T CA -1.035 61.370 62.100 0.507 0.000 1.004 131 T CB 2.239 71.268 68.868 0.269 0.000 1.159 131 T HN 0.589 nan 8.240 nan 0.000 0.499 132 K N 0.367 120.697 120.400 -0.117 0.000 2.305 132 K HA 0.202 4.523 4.320 0.002 0.000 0.199 132 K C 0.693 177.288 176.600 -0.008 0.000 1.047 132 K CA 0.261 56.327 56.287 -0.369 0.000 0.976 132 K CB 0.142 32.253 32.500 -0.649 0.000 0.765 132 K HN 0.436 nan 8.250 nan 0.000 0.474 133 V N 2.376 122.305 119.914 0.025 0.000 3.083 133 V HA 0.089 4.210 4.120 0.002 0.000 0.306 133 V C 0.227 176.291 176.094 -0.050 0.000 1.077 133 V CA -0.536 61.761 62.300 -0.006 0.000 1.073 133 V CB 1.032 32.843 31.823 -0.020 0.000 1.081 133 V HN 0.342 nan 8.190 nan 0.000 0.474 134 K N 0.000 120.259 120.400 -0.236 0.000 2.780 134 K HA 0.000 4.321 4.320 0.002 0.000 0.191 134 K CA 0.000 56.046 56.287 -0.401 0.000 0.838 134 K CB 0.000 32.388 32.500 -0.187 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543