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 1swg_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AXXXXXSRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTK 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 3.960 3.960 0.001 0.000 0.244 16 G C 0.000 174.804 174.900 -0.159 0.000 0.946 16 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 17 I N 0.679 120.954 120.570 -0.491 0.000 2.252 17 I HA -0.028 4.142 4.170 0.001 0.000 0.245 17 I C 1.542 177.620 176.117 -0.065 0.000 1.102 17 I CA 1.044 62.140 61.300 -0.340 0.000 1.385 17 I CB -0.278 37.321 38.000 -0.669 0.000 1.064 17 I HN 0.327 nan 8.210 nan 0.000 0.414 18 T N 1.819 116.258 114.554 -0.192 0.000 2.905 18 T HA 0.362 4.712 4.350 0.001 0.000 0.299 18 T C 0.262 174.893 174.700 -0.115 0.000 1.024 18 T CA 0.845 62.849 62.100 -0.160 0.000 1.151 18 T CB 0.384 69.157 68.868 -0.158 0.000 0.987 18 T HN 0.682 nan 8.240 nan 0.000 0.535 19 G N 2.406 111.122 108.800 -0.141 0.000 2.352 19 G HA2 0.322 4.283 3.960 0.001 0.000 0.283 19 G HA3 0.322 4.283 3.960 0.001 0.000 0.283 19 G C -1.052 173.695 174.900 -0.255 0.000 1.308 19 G CA -0.937 44.023 45.100 -0.234 0.000 0.892 19 G HN 0.633 nan 8.290 nan 0.000 0.504 20 T N 0.918 115.267 114.554 -0.341 0.000 2.770 20 T HA 0.618 4.969 4.350 0.001 0.000 0.283 20 T C -1.135 173.426 174.700 -0.233 0.000 0.988 20 T CA 0.119 62.098 62.100 -0.200 0.000 0.957 20 T CB 0.659 69.453 68.868 -0.123 0.000 0.930 20 T HN 0.452 nan 8.240 nan 0.000 0.443 21 W N 2.792 124.057 121.300 -0.059 0.000 2.799 21 W HA 0.660 5.321 4.660 0.001 0.000 0.349 21 W C -0.777 175.937 176.519 0.324 0.000 1.100 21 W CA -1.193 56.230 57.345 0.129 0.000 1.174 21 W CB 0.929 30.478 29.460 0.148 0.000 1.427 21 W HN 0.684 nan 8.180 nan 0.000 0.547 22 Y N 0.667 121.272 120.300 0.508 0.000 2.512 22 Y HA 0.679 5.229 4.550 0.001 0.000 0.348 22 Y C -0.315 175.741 175.900 0.260 0.000 0.990 22 Y CA -1.607 56.694 58.100 0.334 0.000 1.033 22 Y CB 0.782 39.333 38.460 0.151 0.000 1.259 22 Y HN 0.500 nan 8.280 nan 0.000 0.461 23 N N 1.029 119.758 118.700 0.048 0.000 2.643 23 N HA 0.120 4.860 4.740 0.001 0.000 0.305 23 N C 0.826 176.313 175.510 -0.038 0.000 1.283 23 N CA -0.408 52.420 53.050 -0.371 0.000 0.946 23 N CB 0.264 38.210 38.487 -0.901 0.000 1.149 23 N HN 0.830 nan 8.380 nan 0.000 0.600 24 Q N -0.464 119.291 119.800 -0.075 0.000 2.437 24 Q HA -0.011 4.330 4.340 0.001 0.000 0.210 24 Q C 0.911 176.951 176.000 0.067 0.000 0.972 24 Q CA 1.253 57.077 55.803 0.035 0.000 0.903 24 Q CB -0.513 28.236 28.738 0.019 0.000 0.967 24 Q HN 0.747 nan 8.270 nan 0.000 0.486 25 L N -0.549 120.711 121.223 0.061 0.000 2.529 25 L HA 0.260 4.600 4.340 0.001 0.000 0.223 25 L C 1.247 178.172 176.870 0.092 0.000 1.113 25 L CA 0.485 55.369 54.840 0.073 0.000 0.861 25 L CB -0.041 42.064 42.059 0.076 0.000 1.012 25 L HN 0.440 nan 8.230 nan 0.000 0.461 26 G N -0.201 108.682 108.800 0.139 0.000 2.141 26 G HA2 -0.247 3.714 3.960 0.001 0.000 0.231 26 G HA3 -0.247 3.714 3.960 0.001 0.000 0.231 26 G C 0.227 175.203 174.900 0.127 0.000 0.984 26 G CA 0.187 45.367 45.100 0.133 0.000 0.660 26 G HN 0.304 nan 8.290 nan 0.000 0.525 27 S N 0.312 116.098 115.700 0.143 0.000 2.585 27 S HA 0.575 5.045 4.470 0.001 0.000 0.273 27 S C 0.368 175.030 174.600 0.103 0.000 1.339 27 S CA 0.302 58.570 58.200 0.114 0.000 1.028 27 S CB 1.617 64.927 63.200 0.184 0.000 0.906 27 S HN 0.395 nan 8.310 nan 0.000 0.528 28 T N 3.168 117.704 114.554 -0.030 0.000 2.771 28 T HA 0.451 4.801 4.350 0.001 0.000 0.281 28 T C -1.072 173.528 174.700 -0.166 0.000 0.982 28 T CA -0.268 61.838 62.100 0.010 0.000 0.978 28 T CB 0.187 69.067 68.868 0.019 0.000 0.930 28 T HN 0.453 nan 8.240 nan 0.000 0.447 29 F N 5.431 125.273 119.950 -0.180 0.000 2.403 29 F HA 0.611 5.138 4.527 0.000 0.000 0.355 29 F C -1.146 174.577 175.800 -0.128 0.000 1.119 29 F CA -2.079 55.736 58.000 -0.310 0.000 1.007 29 F CB 0.346 39.104 39.000 -0.403 0.000 1.194 29 F HN 0.419 nan 8.300 nan 0.000 0.443 30 I N 7.638 128.078 120.570 -0.216 0.000 2.330 30 I HA 0.483 4.653 4.170 0.001 0.000 0.289 30 I C -0.963 174.889 176.117 -0.442 0.000 1.001 30 I CA -0.908 60.224 61.300 -0.280 0.000 1.193 30 I CB 1.385 39.305 38.000 -0.133 0.000 1.345 30 I HN 0.289 nan 8.210 nan 0.000 0.461 31 V N 3.205 122.796 119.914 -0.539 0.000 2.876 31 V HA 0.563 4.683 4.120 0.001 0.000 0.312 31 V C -0.202 175.695 176.094 -0.328 0.000 1.085 31 V CA -0.583 61.387 62.300 -0.549 0.000 0.945 31 V CB 2.053 33.330 31.823 -0.910 0.000 1.017 31 V HN 0.649 nan 8.190 nan 0.000 0.428 32 T N 2.732 117.133 114.554 -0.256 0.000 2.812 32 T HA 0.697 5.047 4.350 0.001 0.000 0.282 32 T C -0.095 174.494 174.700 -0.186 0.000 0.990 32 T CA -0.189 61.798 62.100 -0.188 0.000 0.960 32 T CB 1.508 70.305 68.868 -0.118 0.000 0.948 32 T HN 1.111 nan 8.240 nan 0.000 0.438 33 A N 2.916 125.598 122.820 -0.230 0.000 2.260 33 A HA 0.732 5.052 4.320 0.001 0.000 0.312 33 A C 0.781 178.351 177.584 -0.022 0.000 1.321 33 A CA -0.620 51.257 52.037 -0.266 0.000 0.928 33 A CB 0.168 18.724 19.000 -0.740 0.000 1.158 33 A HN 0.920 nan 8.150 nan 0.000 0.542 34 G N 0.525 109.405 108.800 0.133 0.000 2.507 34 G HA2 0.472 4.432 3.960 0.001 0.000 0.271 34 G HA3 0.472 4.432 3.960 0.001 0.000 0.271 34 G C 1.004 176.011 174.900 0.177 0.000 1.189 34 G CA 0.109 45.281 45.100 0.120 0.000 0.859 34 G HN 1.254 nan 8.290 nan 0.000 0.542 35 A N 0.482 123.357 122.820 0.092 0.000 2.067 35 A HA -0.016 4.305 4.320 0.001 0.000 0.219 35 A C 1.821 179.418 177.584 0.021 0.000 1.158 35 A CA 1.754 53.834 52.037 0.071 0.000 0.661 35 A CB -0.142 18.880 19.000 0.037 0.000 0.801 35 A HN 0.687 nan 8.150 nan 0.000 0.452 36 D N -1.653 118.756 120.400 0.015 0.000 2.336 36 D HA 0.210 4.850 4.640 0.001 0.000 0.229 36 D C 1.112 177.363 176.300 -0.082 0.000 1.061 36 D CA 0.922 54.907 54.000 -0.026 0.000 0.875 36 D CB -0.463 40.333 40.800 -0.006 0.000 0.904 36 D HN 0.699 nan 8.370 nan 0.000 0.525 37 G N -0.163 108.550 108.800 -0.145 0.000 2.175 37 G HA2 -0.161 3.800 3.960 0.001 0.000 0.244 37 G HA3 -0.161 3.800 3.960 0.001 0.000 0.244 37 G C 0.475 175.353 174.900 -0.036 0.000 0.982 37 G CA 0.133 44.982 45.100 -0.418 0.000 0.641 37 G HN 0.801 nan 8.290 nan 0.000 0.527 38 A N -0.072 122.829 122.820 0.135 0.000 2.371 38 A HA 0.751 5.071 4.320 0.001 0.000 0.257 38 A C -0.209 177.515 177.584 0.233 0.000 1.089 38 A CA 0.092 52.227 52.037 0.163 0.000 0.794 38 A CB 0.822 19.875 19.000 0.088 0.000 1.029 38 A HN 0.896 nan 8.150 nan 0.000 0.488 39 L N 2.038 123.357 121.223 0.159 0.000 2.333 39 L HA 0.680 5.021 4.340 0.001 0.000 0.280 39 L C 0.410 177.294 176.870 0.023 0.000 1.004 39 L CA 0.358 55.234 54.840 0.060 0.000 0.820 39 L CB 1.701 43.816 42.059 0.095 0.000 1.247 39 L HN 0.951 nan 8.230 nan 0.000 0.416 40 T N 0.182 114.710 114.554 -0.043 0.000 2.916 40 T HA 0.984 5.335 4.350 0.001 0.000 0.305 40 T C -0.284 174.363 174.700 -0.089 0.000 1.119 40 T CA -0.173 61.907 62.100 -0.033 0.000 1.008 40 T CB 2.245 71.103 68.868 -0.017 0.000 1.129 40 T HN 0.996 nan 8.240 nan 0.000 0.480 41 G N 0.824 109.588 108.800 -0.060 0.000 2.344 41 G HA2 0.553 4.514 3.960 0.001 0.000 0.282 41 G HA3 0.553 4.514 3.960 0.001 0.000 0.282 41 G C -0.790 174.101 174.900 -0.015 0.000 1.281 41 G CA -0.035 45.017 45.100 -0.081 0.000 0.877 41 G HN 1.735 nan 8.290 nan 0.000 0.494 42 T N -2.713 111.840 114.554 -0.002 0.000 2.903 42 T HA 0.713 5.063 4.350 0.001 0.000 0.299 42 T C -1.659 173.139 174.700 0.163 0.000 1.093 42 T CA -0.639 61.509 62.100 0.080 0.000 1.002 42 T CB 2.424 71.323 68.868 0.053 0.000 1.127 42 T HN 1.170 nan 8.240 nan 0.000 0.488 43 Y N 0.498 120.868 120.300 0.117 0.000 2.425 43 Y HA 0.634 5.185 4.550 0.001 0.000 0.344 43 Y C -0.437 175.651 175.900 0.312 0.000 0.969 43 Y CA -0.760 57.449 58.100 0.183 0.000 1.052 43 Y CB 2.061 40.575 38.460 0.091 0.000 1.215 43 Y HN 0.993 nan 8.280 nan 0.000 0.451 44 E N 3.632 123.914 120.200 0.137 0.000 2.265 44 E HA 0.356 4.706 4.350 0.001 0.000 0.262 44 E C -1.489 175.274 176.600 0.272 0.000 0.889 44 E CA -0.568 56.024 56.400 0.320 0.000 0.789 44 E CB 1.330 31.129 29.700 0.166 0.000 1.221 44 E HN 0.536 nan 8.360 nan 0.000 0.414 45 S N 3.292 119.285 115.700 0.489 0.000 2.584 45 S HA 0.610 5.081 4.470 0.001 0.000 0.273 45 S C 0.419 175.121 174.600 0.169 0.000 1.311 45 S CA 0.023 58.425 58.200 0.337 0.000 1.034 45 S CB 0.866 64.183 63.200 0.195 0.000 0.939 45 S HN 0.655 nan 8.310 nan 0.000 0.513 53 R N 0.436 120.875 120.500 -0.102 0.000 2.668 53 R HA 0.719 5.059 4.340 0.001 0.000 0.279 53 R C -1.595 174.554 176.300 -0.252 0.000 0.976 53 R CA -0.468 55.636 56.100 0.007 0.000 0.978 53 R CB 0.891 31.207 30.300 0.026 0.000 1.133 53 R HN 0.285 nan 8.270 nan 0.000 0.484 54 Y N -0.514 119.870 120.300 0.140 0.000 2.462 54 Y HA 0.243 4.793 4.550 0.000 0.000 0.346 54 Y C 0.191 176.105 175.900 0.023 0.000 0.976 54 Y CA -0.995 57.144 58.100 0.065 0.000 1.044 54 Y CB 1.703 40.147 38.460 -0.027 0.000 1.230 54 Y HN 0.183 nan 8.280 nan 0.000 0.455 55 V N 4.800 124.786 119.914 0.120 0.000 2.740 55 V HA 0.155 4.275 4.120 0.001 0.000 0.303 55 V C -0.130 176.004 176.094 0.066 0.000 1.054 55 V CA -0.074 62.270 62.300 0.073 0.000 1.106 55 V CB 0.299 32.151 31.823 0.049 0.000 0.957 55 V HN 0.588 nan 8.190 nan 0.000 0.486 56 L N 2.907 124.175 121.223 0.074 0.000 2.354 56 L HA 1.006 5.346 4.340 0.001 0.000 0.264 56 L C -0.455 176.470 176.870 0.091 0.000 1.008 56 L CA -0.208 54.695 54.840 0.105 0.000 0.819 56 L CB 2.311 44.455 42.059 0.142 0.000 1.339 56 L HN 0.531 nan 8.230 nan 0.000 0.420 57 T N 0.371 115.006 114.554 0.136 0.000 2.916 57 T HA 0.912 5.262 4.350 0.001 0.000 0.305 57 T C -0.486 174.332 174.700 0.196 0.000 1.119 57 T CA 0.162 62.337 62.100 0.125 0.000 1.008 57 T CB 1.527 70.445 68.868 0.083 0.000 1.129 57 T HN 1.358 nan 8.240 nan 0.000 0.480 58 G N 2.570 111.481 108.800 0.186 0.000 2.494 58 G HA2 0.665 4.625 3.960 0.001 0.000 0.308 58 G HA3 0.665 4.625 3.960 0.001 0.000 0.308 58 G C -1.999 173.017 174.900 0.194 0.000 1.263 58 G CA -0.735 44.503 45.100 0.230 0.000 0.840 58 G HN 0.721 nan 8.290 nan 0.000 0.479 59 R N -1.206 119.425 120.500 0.219 0.000 2.774 59 R HA 0.657 4.997 4.340 0.001 0.000 0.272 59 R C -1.632 174.836 176.300 0.281 0.000 1.000 59 R CA -0.664 55.553 56.100 0.194 0.000 0.906 59 R CB 1.726 32.082 30.300 0.094 0.000 1.227 59 R HN 0.952 nan 8.270 nan 0.000 0.468 60 Y N -2.376 117.959 120.300 0.058 0.000 2.609 60 Y HA 0.402 4.954 4.550 0.002 0.000 0.336 60 Y C -0.970 174.954 175.900 0.040 0.000 1.129 60 Y CA -1.545 56.588 58.100 0.056 0.000 1.040 60 Y CB 1.004 39.485 38.460 0.034 0.000 1.310 60 Y HN 0.418 nan 8.280 nan 0.000 0.460 61 D N 1.577 121.979 120.400 0.004 0.000 2.342 61 D HA 0.117 4.758 4.640 0.001 0.000 0.260 61 D C 0.881 177.062 176.300 -0.199 0.000 1.278 61 D CA 0.696 54.638 54.000 -0.096 0.000 0.910 61 D CB 0.996 41.821 40.800 0.042 0.000 1.079 61 D HN 0.704 nan 8.370 nan 0.000 0.496 62 S N 2.393 117.857 115.700 -0.393 0.000 2.603 62 S HA 0.156 4.626 4.470 0.001 0.000 0.220 62 S C 0.823 175.393 174.600 -0.049 0.000 0.967 62 S CA 0.009 58.037 58.200 -0.287 0.000 0.920 62 S CB 0.276 63.266 63.200 -0.350 0.000 0.773 62 S HN 0.436 nan 8.310 nan 0.000 0.529 63 A N 2.513 125.315 122.820 -0.029 0.000 3.317 63 A HA 0.584 4.905 4.320 0.001 0.000 0.307 63 A C -2.616 174.986 177.584 0.030 0.000 1.003 63 A CA -1.281 50.762 52.037 0.010 0.000 0.882 63 A CB 0.391 19.388 19.000 -0.005 0.000 1.136 63 A HN 0.397 nan 8.150 nan 0.000 0.488 64 P HA 0.418 nan 4.420 nan 0.000 0.272 64 P C 0.444 177.782 177.300 0.063 0.000 1.240 64 P CA -0.018 63.128 63.100 0.077 0.000 0.791 64 P CB 0.817 32.591 31.700 0.123 0.000 0.978 65 A N 1.267 124.122 122.820 0.058 0.000 2.492 65 A HA 0.239 4.559 4.320 0.001 0.000 0.236 65 A C 1.174 178.789 177.584 0.052 0.000 1.078 65 A CA 0.697 52.762 52.037 0.047 0.000 0.773 65 A CB -0.703 18.322 19.000 0.042 0.000 1.023 65 A HN 0.669 nan 8.150 nan 0.000 0.504 66 T N -2.034 112.545 114.554 0.042 0.000 3.174 66 T HA 0.182 4.533 4.350 0.001 0.000 0.269 66 T C 0.249 174.971 174.700 0.036 0.000 1.017 66 T CA 0.477 62.602 62.100 0.042 0.000 0.899 66 T CB -0.092 68.798 68.868 0.036 0.000 1.077 66 T HN 0.708 nan 8.240 nan 0.000 0.552 67 D N 0.713 121.134 120.400 0.034 0.000 2.339 67 D HA 0.247 4.887 4.640 0.001 0.000 0.217 67 D C 1.618 177.935 176.300 0.028 0.000 1.050 67 D CA 0.410 54.427 54.000 0.028 0.000 0.856 67 D CB -0.415 40.400 40.800 0.025 0.000 0.922 67 D HN 0.538 nan 8.370 nan 0.000 0.518 68 G N -0.441 108.379 108.800 0.033 0.000 2.195 68 G HA2 -0.238 3.723 3.960 0.001 0.000 0.224 68 G HA3 -0.238 3.723 3.960 0.001 0.000 0.224 68 G C 0.355 175.274 174.900 0.031 0.000 0.990 68 G CA 0.079 45.197 45.100 0.029 0.000 0.639 68 G HN 0.386 nan 8.290 nan 0.000 0.514 69 S N 0.777 116.500 115.700 0.038 0.000 2.579 69 S HA 0.534 5.004 4.470 0.001 0.000 0.275 69 S C 1.190 175.824 174.600 0.058 0.000 1.345 69 S CA 0.339 58.565 58.200 0.043 0.000 1.031 69 S CB 1.059 64.286 63.200 0.046 0.000 0.892 69 S HN 1.206 nan 8.310 nan 0.000 0.529 70 G N 1.069 109.904 108.800 0.058 0.000 2.621 70 G HA2 0.401 4.361 3.960 0.001 0.000 0.271 70 G HA3 0.401 4.361 3.960 0.001 0.000 0.271 70 G C -0.649 174.333 174.900 0.136 0.000 1.236 70 G CA -0.487 44.661 45.100 0.080 0.000 0.958 70 G HN 0.588 nan 8.290 nan 0.000 0.512 71 T N 0.864 115.550 114.554 0.219 0.000 2.733 71 T HA 0.539 4.890 4.350 0.001 0.000 0.294 71 T C 0.610 175.445 174.700 0.224 0.000 0.956 71 T CA -0.007 62.241 62.100 0.248 0.000 0.987 71 T CB 1.009 70.092 68.868 0.359 0.000 0.920 71 T HN 0.802 nan 8.240 nan 0.000 0.470 72 A N 4.108 127.030 122.820 0.170 0.000 2.462 72 A HA 0.607 4.928 4.320 0.001 0.000 0.243 72 A C -0.239 177.463 177.584 0.196 0.000 1.076 72 A CA -0.201 51.927 52.037 0.152 0.000 0.773 72 A CB -0.366 18.696 19.000 0.104 0.000 1.010 72 A HN 0.769 nan 8.150 nan 0.000 0.493 73 L N -0.658 120.686 121.223 0.202 0.000 2.671 73 L HA 1.002 5.342 4.340 0.001 0.000 0.259 73 L C -0.136 176.873 176.870 0.231 0.000 1.021 73 L CA -0.177 54.815 54.840 0.254 0.000 0.871 73 L CB 1.123 43.363 42.059 0.302 0.000 1.472 73 L HN 1.116 nan 8.230 nan 0.000 0.410 74 G N -1.047 107.918 108.800 0.276 0.000 2.720 74 G HA2 0.703 4.664 3.960 0.001 0.000 0.295 74 G HA3 0.703 4.664 3.960 0.001 0.000 0.295 74 G C -2.413 172.707 174.900 0.366 0.000 1.437 74 G CA -0.235 44.990 45.100 0.209 0.000 0.886 74 G HN 1.372 nan 8.290 nan 0.000 0.509 75 W N -0.334 121.030 121.300 0.106 0.000 3.074 75 W HA 0.787 5.447 4.660 -0.000 0.000 0.332 75 W C -1.143 175.465 176.519 0.148 0.000 1.253 75 W CA -1.259 56.139 57.345 0.087 0.000 1.180 75 W CB 1.043 30.521 29.460 0.030 0.000 1.445 75 W HN 0.592 nan 8.180 nan 0.000 0.573 76 T N 1.910 116.635 114.554 0.285 0.000 2.861 76 T HA 0.601 4.951 4.350 0.001 0.000 0.287 76 T C -1.406 173.381 174.700 0.144 0.000 1.003 76 T CA -0.643 61.539 62.100 0.137 0.000 0.977 76 T CB 1.796 70.697 68.868 0.055 0.000 0.996 76 T HN 0.432 nan 8.240 nan 0.000 0.448 77 V N 2.388 122.293 119.914 -0.015 0.000 2.444 77 V HA 0.704 4.825 4.120 0.001 0.000 0.294 77 V C 0.052 175.823 176.094 -0.539 0.000 1.022 77 V CA -0.970 61.126 62.300 -0.340 0.000 0.850 77 V CB 1.411 32.781 31.823 -0.756 0.000 0.992 77 V HN 1.104 nan 8.190 nan 0.000 0.426 78 A N 4.320 126.940 122.820 -0.334 0.000 2.276 78 A HA 0.513 4.833 4.320 0.001 0.000 0.300 78 A C -0.438 177.010 177.584 -0.227 0.000 1.235 78 A CA -0.405 51.507 52.037 -0.208 0.000 0.867 78 A CB 0.107 19.087 19.000 -0.033 0.000 1.137 78 A HN 0.939 nan 8.150 nan 0.000 0.527 79 W N 2.761 124.036 121.300 -0.042 0.000 1.992 79 W HA 0.295 4.956 4.660 0.001 0.000 0.449 79 W C 0.847 177.405 176.519 0.064 0.000 0.617 79 W CA 0.093 57.320 57.345 -0.197 0.000 2.341 79 W CB 0.079 29.339 29.460 -0.334 0.000 1.156 79 W HN 0.635 nan 8.180 nan 0.000 0.538 80 K N 2.430 123.070 120.400 0.400 0.000 2.378 80 K HA 0.309 4.629 4.320 0.001 0.000 0.252 80 K C -0.264 176.544 176.600 0.348 0.000 0.931 80 K CA -0.574 55.933 56.287 0.365 0.000 0.794 80 K CB 1.049 33.662 32.500 0.188 0.000 1.181 80 K HN 0.130 nan 8.250 nan 0.000 0.425 81 N N 1.577 120.407 118.700 0.216 0.000 3.513 81 N HA 0.217 4.957 4.740 0.001 0.000 0.351 81 N C -0.191 175.333 175.510 0.024 0.000 1.624 81 N CA -0.688 52.373 53.050 0.018 0.000 0.712 81 N CB 0.028 38.358 38.487 -0.262 0.000 2.106 81 N HN 0.475 nan 8.380 nan 0.000 0.649 82 N N -1.319 117.371 118.700 -0.017 0.000 2.467 82 N HA 0.060 4.801 4.740 0.001 0.000 0.184 82 N C -0.067 175.208 175.510 -0.392 0.000 1.106 82 N CA 0.641 53.565 53.050 -0.210 0.000 0.892 82 N CB 0.065 38.358 38.487 -0.324 0.000 0.969 82 N HN 0.478 nan 8.380 nan 0.000 0.454 83 Y N -0.410 119.881 120.300 -0.014 0.000 2.430 83 Y HA 0.336 4.886 4.550 0.001 0.000 0.254 83 Y C 0.852 176.771 175.900 0.032 0.000 1.088 83 Y CA -0.289 57.814 58.100 0.005 0.000 1.267 83 Y CB 0.892 39.349 38.460 -0.006 0.000 1.204 83 Y HN -0.176 nan 8.280 nan 0.000 0.515 84 R N 0.607 121.227 120.500 0.200 0.000 2.680 84 R HA 0.397 4.737 4.340 0.001 0.000 0.269 84 R C -2.111 174.301 176.300 0.186 0.000 1.026 84 R CA -0.640 55.571 56.100 0.185 0.000 0.889 84 R CB 1.358 31.806 30.300 0.246 0.000 1.241 84 R HN -0.045 nan 8.270 nan 0.000 0.463 85 N N 1.834 120.571 118.700 0.060 0.000 2.533 85 N HA 0.324 5.064 4.740 0.001 0.000 0.289 85 N C -0.814 174.547 175.510 -0.249 0.000 1.103 85 N CA -0.098 52.918 53.050 -0.057 0.000 0.877 85 N CB 2.138 40.523 38.487 -0.170 0.000 1.419 85 N HN 0.684 nan 8.380 nan 0.000 0.517 86 A N 2.165 124.926 122.820 -0.098 0.000 2.251 86 A HA 0.121 4.441 4.320 0.001 0.000 0.209 86 A C 0.021 177.566 177.584 -0.064 0.000 1.187 86 A CA 0.158 52.123 52.037 -0.120 0.000 0.823 86 A CB -0.549 18.383 19.000 -0.114 0.000 0.846 86 A HN 0.788 nan 8.150 nan 0.000 0.486 87 H N 0.409 119.530 119.070 0.085 0.000 2.592 87 H HA -0.148 4.409 4.556 0.001 0.000 0.323 87 H C 0.166 175.527 175.328 0.055 0.000 1.117 87 H CA 0.879 56.965 56.048 0.063 0.000 1.120 87 H CB -2.091 27.692 29.762 0.034 0.000 1.561 87 H HN 0.829 nan 8.280 nan 0.000 0.409 88 S N -1.687 114.129 115.700 0.193 0.000 2.596 88 S HA 0.907 5.378 4.470 0.001 0.000 0.270 88 S C -0.757 174.014 174.600 0.284 0.000 1.155 88 S CA -0.457 57.852 58.200 0.182 0.000 0.827 88 S CB 3.106 66.365 63.200 0.097 0.000 1.130 88 S HN 0.922 nan 8.310 nan 0.000 0.467 89 A N 0.898 123.837 122.820 0.198 0.000 2.455 89 A HA 0.824 5.144 4.320 0.001 0.000 0.300 89 A C -0.558 177.052 177.584 0.043 0.000 1.040 89 A CA -0.705 51.380 52.037 0.080 0.000 0.697 89 A CB 1.703 20.701 19.000 -0.003 0.000 1.265 89 A HN 0.834 nan 8.150 nan 0.000 0.407 90 T N 2.137 116.662 114.554 -0.048 0.000 2.829 90 T HA 0.683 5.034 4.350 0.001 0.000 0.280 90 T C -0.008 174.429 174.700 -0.438 0.000 0.999 90 T CA -0.152 61.757 62.100 -0.318 0.000 0.983 90 T CB 1.344 69.826 68.868 -0.643 0.000 0.968 90 T HN 0.957 nan 8.240 nan 0.000 0.446 91 T N 0.431 114.720 114.554 -0.441 0.000 2.807 91 T HA 0.595 4.946 4.350 0.001 0.000 0.279 91 T C -0.877 173.527 174.700 -0.494 0.000 0.993 91 T CA -0.884 61.014 62.100 -0.337 0.000 0.970 91 T CB 1.071 69.838 68.868 -0.168 0.000 0.950 91 T HN 0.550 nan 8.240 nan 0.000 0.441 92 W N 1.860 122.748 121.300 -0.688 0.000 2.429 92 W HA 0.565 5.225 4.660 0.000 0.000 0.314 92 W C 0.085 176.263 176.519 -0.569 0.000 1.062 92 W CA -0.886 56.014 57.345 -0.741 0.000 1.211 92 W CB 2.129 30.666 29.460 -1.538 0.000 1.305 92 W HN 0.682 nan 8.180 nan 0.000 0.476 93 S N 2.005 117.656 115.700 -0.083 0.000 2.519 93 S HA 0.873 5.343 4.470 0.001 0.000 0.309 93 S C -0.053 174.571 174.600 0.041 0.000 1.100 93 S CA 0.023 58.210 58.200 -0.021 0.000 1.059 93 S CB 1.335 64.522 63.200 -0.022 0.000 1.008 93 S HN 0.767 nan 8.310 nan 0.000 0.478 94 G N 2.859 111.709 108.800 0.084 0.000 2.393 94 G HA2 0.504 4.464 3.960 0.001 0.000 0.264 94 G HA3 0.504 4.464 3.960 0.001 0.000 0.264 94 G C -2.137 172.847 174.900 0.140 0.000 1.221 94 G CA -0.610 44.560 45.100 0.116 0.000 0.912 94 G HN 0.883 nan 8.290 nan 0.000 0.483 95 Q N -1.298 118.594 119.800 0.152 0.000 2.377 95 Q HA 0.593 4.933 4.340 0.001 0.000 0.279 95 Q C -1.917 174.190 176.000 0.179 0.000 1.049 95 Q CA -1.056 54.846 55.803 0.164 0.000 0.825 95 Q CB 2.590 31.400 28.738 0.121 0.000 1.401 95 Q HN 0.777 nan 8.270 nan 0.000 0.404 96 Y N 1.605 121.947 120.300 0.071 0.000 2.316 96 Y HA 0.512 5.062 4.550 0.000 0.000 0.331 96 Y C -1.325 174.627 175.900 0.086 0.000 1.083 96 Y CA -0.458 57.672 58.100 0.050 0.000 1.206 96 Y CB 1.263 39.738 38.460 0.025 0.000 1.195 96 Y HN 0.496 nan 8.280 nan 0.000 0.497 97 V N 7.716 127.327 119.914 -0.505 0.000 2.350 97 V HA 0.467 4.587 4.120 0.001 0.000 0.285 97 V C 0.672 176.376 176.094 -0.650 0.000 1.014 97 V CA -0.412 61.645 62.300 -0.406 0.000 0.831 97 V CB 0.768 32.504 31.823 -0.144 0.000 1.000 97 V HN 1.075 nan 8.190 nan 0.000 0.433 98 G N 2.764 111.214 108.800 -0.583 0.000 2.653 98 G HA2 0.681 4.641 3.960 0.001 0.000 0.265 98 G HA3 0.681 4.641 3.960 0.001 0.000 0.265 98 G C 0.339 175.176 174.900 -0.105 0.000 1.237 98 G CA 0.431 45.338 45.100 -0.321 0.000 0.946 98 G HN 1.502 nan 8.290 nan 0.000 0.522 99 G N -1.950 106.846 108.800 -0.008 0.000 2.331 99 G HA2 0.421 4.382 3.960 0.001 0.000 0.479 99 G HA3 0.421 4.382 3.960 0.001 0.000 0.479 99 G C 0.963 175.873 174.900 0.017 0.000 1.262 99 G CA 0.613 45.718 45.100 0.008 0.000 1.029 99 G HN 1.680 nan 8.290 nan 0.000 0.487 100 A N -0.448 122.380 122.820 0.013 0.000 1.848 100 A HA 0.059 4.380 4.320 0.001 0.000 0.217 100 A C 1.297 178.888 177.584 0.013 0.000 1.220 100 A CA 2.470 54.514 52.037 0.012 0.000 0.645 100 A CB -0.510 18.497 19.000 0.011 0.000 0.842 100 A HN 0.882 nan 8.150 nan 0.000 0.451 101 E N 0.755 120.964 120.200 0.015 0.000 1.993 101 E HA 0.482 4.832 4.350 0.001 0.000 0.271 101 E C -0.387 176.235 176.600 0.036 0.000 1.008 101 E CA -0.154 56.261 56.400 0.025 0.000 0.814 101 E CB 0.443 30.162 29.700 0.031 0.000 1.098 101 E HN 0.482 nan 8.360 nan 0.000 0.407 102 A N 5.013 127.865 122.820 0.053 0.000 2.386 102 A HA 0.419 4.740 4.320 0.001 0.000 0.248 102 A C 0.145 177.882 177.584 0.256 0.000 1.082 102 A CA -0.058 52.037 52.037 0.096 0.000 0.789 102 A CB 0.585 19.711 19.000 0.210 0.000 1.025 102 A HN 0.630 nan 8.150 nan 0.000 0.490 103 R N 0.315 120.946 120.500 0.219 0.000 2.739 103 R HA 0.552 4.892 4.340 0.001 0.000 0.271 103 R C -1.647 174.750 176.300 0.162 0.000 1.010 103 R CA -0.633 55.649 56.100 0.304 0.000 0.897 103 R CB 1.845 32.238 30.300 0.156 0.000 1.236 103 R HN 0.666 nan 8.270 nan 0.000 0.466 104 I N 2.387 123.045 120.570 0.147 0.000 2.411 104 I HA 0.265 4.435 4.170 0.001 0.000 0.284 104 I C -0.728 175.553 176.117 0.274 0.000 1.012 104 I CA -0.846 60.507 61.300 0.087 0.000 1.119 104 I CB 1.671 39.550 38.000 -0.200 0.000 1.261 104 I HN 0.249 nan 8.210 nan 0.000 0.448 105 N N 5.172 124.000 118.700 0.214 0.000 2.425 105 N HA 0.424 5.164 4.740 0.001 0.000 0.268 105 N C -0.269 175.383 175.510 0.236 0.000 0.991 105 N CA -0.239 52.944 53.050 0.221 0.000 0.931 105 N CB 2.066 40.635 38.487 0.136 0.000 1.130 105 N HN 0.632 nan 8.380 nan 0.000 0.493 106 T N -0.995 113.745 114.554 0.309 0.000 2.901 106 T HA 0.524 4.874 4.350 0.001 0.000 0.293 106 T C -0.596 174.245 174.700 0.235 0.000 1.084 106 T CA -0.877 61.401 62.100 0.295 0.000 1.008 106 T CB 2.045 71.190 68.868 0.462 0.000 1.170 106 T HN 0.293 nan 8.240 nan 0.000 0.509 107 Q N 0.975 120.847 119.800 0.120 0.000 2.377 107 Q HA 0.583 4.923 4.340 0.001 0.000 0.271 107 Q C -1.093 174.871 176.000 -0.061 0.000 1.077 107 Q CA -0.988 54.791 55.803 -0.040 0.000 0.820 107 Q CB 2.531 31.214 28.738 -0.091 0.000 1.347 107 Q HN 0.858 nan 8.270 nan 0.000 0.444 108 W N 1.553 122.729 121.300 -0.206 0.000 3.031 108 W HA 0.727 5.387 4.660 0.000 0.000 0.337 108 W C -2.120 174.187 176.519 -0.352 0.000 1.187 108 W CA -1.054 56.016 57.345 -0.458 0.000 1.166 108 W CB 0.798 29.685 29.460 -0.955 0.000 1.437 108 W HN 0.430 nan 8.180 nan 0.000 0.551 109 L N 3.681 124.929 121.223 0.042 0.000 2.376 109 L HA 0.383 4.723 4.340 0.001 0.000 0.275 109 L C -0.935 175.960 176.870 0.042 0.000 0.987 109 L CA -0.980 53.883 54.840 0.037 0.000 0.828 109 L CB 1.833 43.858 42.059 -0.057 0.000 1.249 109 L HN 0.269 nan 8.230 nan 0.000 0.409 110 L N 3.395 124.700 121.223 0.136 0.000 2.294 110 L HA 0.562 4.902 4.340 0.001 0.000 0.283 110 L C -0.392 176.477 176.870 -0.002 0.000 1.015 110 L CA 0.216 55.058 54.840 0.003 0.000 0.831 110 L CB 1.474 43.492 42.059 -0.068 0.000 1.217 110 L HN 0.448 nan 8.230 nan 0.000 0.420 111 T N 3.361 117.907 114.554 -0.014 0.000 2.767 111 T HA 0.509 4.860 4.350 0.001 0.000 0.284 111 T C 0.042 174.739 174.700 -0.004 0.000 0.973 111 T CA -0.317 61.773 62.100 -0.017 0.000 0.996 111 T CB 0.945 69.803 68.868 -0.017 0.000 0.927 111 T HN 0.653 nan 8.240 nan 0.000 0.456 112 S N 1.788 117.474 115.700 -0.024 0.000 2.541 112 S HA 0.622 5.092 4.470 0.001 0.000 0.283 112 S C 0.828 175.424 174.600 -0.006 0.000 1.196 112 S CA -0.851 57.344 58.200 -0.008 0.000 1.062 112 S CB 1.231 64.407 63.200 -0.039 0.000 1.009 112 S HN 0.897 nan 8.310 nan 0.000 0.502 113 G N 1.874 110.689 108.800 0.026 0.000 2.406 113 G HA2 0.465 4.425 3.960 0.001 0.000 0.251 113 G HA3 0.465 4.425 3.960 0.001 0.000 0.251 113 G C -0.037 174.849 174.900 -0.023 0.000 1.271 113 G CA -0.204 44.895 45.100 -0.001 0.000 0.859 113 G HN 0.723 nan 8.290 nan 0.000 0.540 114 T N -1.275 113.257 114.554 -0.037 0.000 2.868 114 T HA 0.677 5.027 4.350 0.001 0.000 0.306 114 T C 0.323 175.003 174.700 -0.032 0.000 1.224 114 T CA -0.201 61.872 62.100 -0.045 0.000 1.012 114 T CB 1.452 70.279 68.868 -0.069 0.000 1.221 114 T HN 0.868 nan 8.240 nan 0.000 0.499 115 T N 0.024 114.564 114.554 -0.024 0.000 2.766 115 T HA 0.311 4.661 4.350 0.001 0.000 0.295 115 T C 1.067 175.770 174.700 0.006 0.000 1.024 115 T CA -0.187 61.908 62.100 -0.008 0.000 1.018 115 T CB 0.355 69.224 68.868 0.002 0.000 1.002 115 T HN 0.699 nan 8.240 nan 0.000 0.532 116 E N 0.848 121.058 120.200 0.018 0.000 2.110 116 E HA 0.004 4.354 4.350 0.001 0.000 0.193 116 E C 2.351 178.991 176.600 0.067 0.000 0.988 116 E CA 1.397 57.818 56.400 0.034 0.000 0.804 116 E CB -0.794 28.923 29.700 0.029 0.000 0.745 116 E HN 0.771 nan 8.360 nan 0.000 0.458 117 A N 1.000 123.863 122.820 0.072 0.000 2.015 117 A HA -0.115 4.205 4.320 0.001 0.000 0.219 117 A C 1.554 179.257 177.584 0.199 0.000 1.163 117 A CA 1.269 53.378 52.037 0.120 0.000 0.646 117 A CB -0.177 18.877 19.000 0.090 0.000 0.806 117 A HN 0.099 nan 8.150 nan 0.000 0.448 118 N N -0.336 118.420 118.700 0.093 0.000 2.280 118 N HA 0.190 4.931 4.740 0.001 0.000 0.192 118 N C 1.498 176.915 175.510 -0.155 0.000 1.109 118 N CA 0.793 53.829 53.050 -0.024 0.000 0.855 118 N CB -0.056 38.390 38.487 -0.068 0.000 0.974 118 N HN 0.410 nan 8.380 nan 0.000 0.482 119 A N 1.433 124.247 122.820 -0.010 0.000 2.024 119 A HA -0.149 4.172 4.320 0.001 0.000 0.220 119 A C 1.913 179.479 177.584 -0.030 0.000 1.164 119 A CA 1.074 53.097 52.037 -0.024 0.000 0.643 119 A CB -0.987 18.034 19.000 0.035 0.000 0.806 119 A HN 0.646 nan 8.150 nan 0.000 0.451 120 W N 1.169 122.465 121.300 -0.006 0.000 2.392 120 W HA -0.122 4.538 4.660 0.000 0.000 0.279 120 W C 0.819 177.333 176.519 -0.009 0.000 1.225 120 W CA 1.271 58.611 57.345 -0.008 0.000 1.233 120 W CB -0.529 28.926 29.460 -0.009 0.000 1.122 120 W HN 0.499 nan 8.180 nan 0.000 0.561 121 K N 1.384 121.168 120.400 -1.028 0.000 2.593 121 K HA 0.246 4.566 4.320 0.001 0.000 0.208 121 K C 1.318 177.631 176.600 -0.479 0.000 1.051 121 K CA 0.584 56.282 56.287 -0.981 0.000 1.111 121 K CB -0.039 31.479 32.500 -1.638 0.000 0.849 121 K HN -0.022 nan 8.250 nan 0.000 0.479 122 S N -0.177 115.347 115.700 -0.292 0.000 2.489 122 S HA -0.026 4.444 4.470 0.001 0.000 0.228 122 S C 0.433 174.964 174.600 -0.115 0.000 0.995 122 S CA 0.085 58.181 58.200 -0.173 0.000 0.934 122 S CB -0.217 62.918 63.200 -0.108 0.000 0.771 122 S HN 0.223 nan 8.310 nan 0.000 0.522 123 T N 2.475 116.966 114.554 -0.106 0.000 2.847 123 T HA 0.561 4.911 4.350 0.001 0.000 0.291 123 T C -0.580 174.093 174.700 -0.045 0.000 0.998 123 T CA -0.618 61.448 62.100 -0.058 0.000 0.967 123 T CB 1.415 70.257 68.868 -0.044 0.000 0.954 123 T HN 0.170 nan 8.240 nan 0.000 0.441 124 L N 2.729 123.954 121.223 0.004 0.000 2.399 124 L HA 0.754 5.095 4.340 0.001 0.000 0.266 124 L C -0.007 176.862 176.870 -0.003 0.000 1.114 124 L CA -0.888 53.977 54.840 0.042 0.000 0.804 124 L CB 1.272 43.431 42.059 0.165 0.000 1.146 124 L HN 0.339 nan 8.230 nan 0.000 0.451 125 V N 1.570 121.348 119.914 -0.226 0.000 2.656 125 V HA 0.966 5.086 4.120 0.001 0.000 0.307 125 V C -0.164 175.333 176.094 -0.994 0.000 1.051 125 V CA 0.149 62.134 62.300 -0.525 0.000 0.893 125 V CB 1.663 33.299 31.823 -0.311 0.000 0.999 125 V HN 0.855 nan 8.190 nan 0.000 0.426 126 G N 4.141 111.861 108.800 -1.800 0.000 2.682 126 G HA2 0.695 4.656 3.960 0.001 0.000 0.303 126 G HA3 0.695 4.656 3.960 0.001 0.000 0.303 126 G C -1.657 172.477 174.900 -1.276 0.000 1.341 126 G CA -0.353 43.749 45.100 -1.665 0.000 0.784 126 G HN 1.434 nan 8.290 nan 0.000 0.497 127 H N -1.322 117.392 119.070 -0.593 0.000 2.856 127 H HA 0.742 5.298 4.556 0.001 0.000 0.355 127 H C -1.933 173.520 175.328 0.209 0.000 1.079 127 H CA -0.975 54.973 56.048 -0.167 0.000 1.240 127 H CB 2.424 32.118 29.762 -0.113 0.000 1.701 127 H HN 0.254 nan 8.280 nan 0.000 0.527 128 D N 2.354 123.016 120.400 0.437 0.000 2.498 128 D HA 0.364 5.005 4.640 0.001 0.000 0.247 128 D C -0.550 175.882 176.300 0.220 0.000 1.070 128 D CA -0.513 53.675 54.000 0.313 0.000 0.842 128 D CB 2.272 43.343 40.800 0.452 0.000 1.361 128 D HN 0.632 nan 8.370 nan 0.000 0.484 129 T N 1.883 116.441 114.554 0.006 0.000 2.786 129 T HA 0.493 4.844 4.350 0.001 0.000 0.283 129 T C -0.486 174.139 174.700 -0.126 0.000 0.992 129 T CA -0.476 61.666 62.100 0.070 0.000 0.954 129 T CB 0.297 69.223 68.868 0.096 0.000 0.934 129 T HN 0.056 nan 8.240 nan 0.000 0.440 130 F N 2.178 122.214 119.950 0.144 0.000 2.450 130 F HA 0.627 5.154 4.527 0.001 0.000 0.332 130 F C 1.068 177.031 175.800 0.272 0.000 1.093 130 F CA -0.822 57.280 58.000 0.170 0.000 1.003 130 F CB 1.854 40.984 39.000 0.216 0.000 1.151 130 F HN 0.502 nan 8.300 nan 0.000 0.474 131 T N -0.400 114.312 114.554 0.264 0.000 2.907 131 T HA 0.538 4.889 4.350 0.001 0.000 0.292 131 T C -0.486 174.252 174.700 0.064 0.000 1.043 131 T CA -1.067 61.149 62.100 0.193 0.000 1.003 131 T CB 1.950 70.761 68.868 -0.096 0.000 1.084 131 T HN 0.550 nan 8.240 nan 0.000 0.483 132 K N 0.000 120.224 120.400 -0.293 0.000 2.780 132 K HA 0.000 4.320 4.320 0.001 0.000 0.191 132 K CA 0.000 55.898 56.287 -0.649 0.000 0.838 132 K CB 0.000 31.902 32.500 -0.997 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543