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 3lo3_1_N DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.610 174.600 0.017 0.000 1.055 -1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 -1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 0 N N 0.993 119.704 118.700 0.018 0.000 2.502 0 N HA 0.679 5.419 4.740 0.000 0.000 0.280 0 N C -0.455 175.071 175.510 0.027 0.000 1.223 0 N CA -0.889 52.172 53.050 0.019 0.000 0.966 0 N CB 1.334 39.830 38.487 0.015 0.000 1.203 0 N HN 0.568 nan 8.380 nan 0.000 0.565 1 A N 0.555 123.391 122.820 0.028 0.000 3.173 1 A HA 0.298 4.618 4.320 0.000 0.000 0.304 1 A C -0.019 177.584 177.584 0.033 0.000 1.318 1 A CA -0.679 51.382 52.037 0.040 0.000 1.069 1 A CB -1.215 17.808 19.000 0.039 0.000 1.147 1 A HN 0.627 nan 8.150 nan 0.000 0.547 2 T N 1.845 116.409 114.554 0.016 0.000 2.830 2 T HA 0.260 4.610 4.350 0.000 0.000 0.282 2 T C 0.726 175.372 174.700 -0.090 0.000 1.024 2 T CA 1.253 63.307 62.100 -0.077 0.000 1.144 2 T CB 0.257 69.070 68.868 -0.092 0.000 1.035 2 T HN 0.920 nan 8.240 nan 0.000 0.507 3 A N 3.020 125.729 122.820 -0.185 0.000 2.309 3 A HA 0.858 5.179 4.320 0.000 0.000 0.317 3 A C -1.338 176.051 177.584 -0.326 0.000 1.134 3 A CA -0.809 51.184 52.037 -0.072 0.000 0.866 3 A CB 1.161 20.178 19.000 0.028 0.000 1.329 3 A HN 0.800 nan 8.150 nan 0.000 0.477 4 Y N -1.352 119.041 120.300 0.156 0.000 2.544 4 Y HA 0.584 5.134 4.550 0.000 0.000 0.342 4 Y C -0.515 175.482 175.900 0.162 0.000 1.062 4 Y CA -0.446 57.755 58.100 0.170 0.000 1.023 4 Y CB 2.145 40.657 38.460 0.087 0.000 1.308 4 Y HN 0.488 nan 8.280 nan 0.000 0.457 5 I N 4.497 125.273 120.570 0.344 0.000 2.410 5 I HA 0.429 4.599 4.170 0.000 0.000 0.286 5 I C -0.862 175.349 176.117 0.157 0.000 1.009 5 I CA -0.824 60.630 61.300 0.256 0.000 1.111 5 I CB 1.552 39.754 38.000 0.337 0.000 1.262 5 I HN 0.511 nan 8.210 nan 0.000 0.443 6 I N 7.312 127.933 120.570 0.086 0.000 2.336 6 I HA 0.605 4.775 4.170 0.000 0.000 0.292 6 I C -0.347 175.696 176.117 -0.124 0.000 0.991 6 I CA -0.462 60.839 61.300 0.001 0.000 1.227 6 I CB 1.607 39.616 38.000 0.015 0.000 1.366 6 I HN 0.359 nan 8.210 nan 0.000 0.466 7 V N 3.809 123.584 119.914 -0.231 0.000 2.483 7 V HA 0.923 5.043 4.120 0.000 0.000 0.295 7 V C 0.297 176.305 176.094 -0.143 0.000 1.035 7 V CA -0.137 61.907 62.300 -0.427 0.000 0.896 7 V CB 0.874 32.250 31.823 -0.745 0.000 0.986 7 V HN 0.988 nan 8.190 nan 0.000 0.447 8 G N 6.476 115.218 108.800 -0.098 0.000 2.370 8 G HA2 0.649 4.609 3.960 0.000 0.000 0.317 8 G HA3 0.649 4.609 3.960 0.000 0.000 0.317 8 G C -0.741 173.947 174.900 -0.353 0.000 1.162 8 G CA -0.558 44.562 45.100 0.033 0.000 0.922 8 G HN 1.306 nan 8.290 nan 0.000 0.454 9 L N 0.966 122.105 121.223 -0.139 0.000 2.409 9 L HA 0.920 5.260 4.340 0.000 0.000 0.262 9 L C -0.623 176.277 176.870 0.051 0.000 0.992 9 L CA -0.901 53.846 54.840 -0.155 0.000 0.817 9 L CB 1.310 43.346 42.059 -0.038 0.000 1.350 9 L HN 0.490 nan 8.230 nan 0.000 0.411 10 T N -0.427 114.187 114.554 0.100 0.000 2.809 10 T HA 0.652 5.002 4.350 0.000 0.000 0.284 10 T C -2.807 171.940 174.700 0.079 0.000 0.992 10 T CA -1.796 60.384 62.100 0.134 0.000 0.957 10 T CB 1.215 70.195 68.868 0.185 0.000 0.942 10 T HN 0.521 nan 8.240 nan 0.000 0.439 11 P HA 0.230 nan 4.420 nan 0.000 0.267 11 P C 0.192 177.516 177.300 0.040 0.000 1.209 11 P CA -0.296 62.835 63.100 0.052 0.000 0.763 11 P CB 0.834 32.565 31.700 0.053 0.000 0.816 12 K N 1.453 121.871 120.400 0.030 0.000 2.386 12 K HA 0.109 4.429 4.320 0.000 0.000 0.237 12 K C 0.310 176.921 176.600 0.018 0.000 1.122 12 K CA -0.067 56.232 56.287 0.021 0.000 0.838 12 K CB 0.048 32.556 32.500 0.013 0.000 1.364 12 K HN 0.398 nan 8.250 nan 0.000 0.440 13 D N 0.925 121.334 120.400 0.015 0.000 2.396 13 D HA 0.227 4.867 4.640 0.000 0.000 0.225 13 D C 0.458 176.773 176.300 0.026 0.000 1.121 13 D CA -0.047 53.962 54.000 0.016 0.000 0.853 13 D CB 1.741 42.546 40.800 0.008 0.000 1.043 13 D HN 0.303 nan 8.370 nan 0.000 0.500 14 A N 4.480 127.316 122.820 0.028 0.000 1.883 14 A HA -0.217 4.103 4.320 0.000 0.000 0.217 14 A C 1.923 179.530 177.584 0.038 0.000 1.186 14 A CA 1.665 53.723 52.037 0.035 0.000 0.624 14 A CB -0.461 18.556 19.000 0.030 0.000 0.822 14 A HN 0.775 nan 8.150 nan 0.000 0.444 15 E N -0.258 119.960 120.200 0.030 0.000 2.058 15 E HA -0.261 4.089 4.350 0.000 0.000 0.194 15 E C 1.982 178.605 176.600 0.038 0.000 0.997 15 E CA 1.718 58.136 56.400 0.029 0.000 0.801 15 E CB -0.139 29.574 29.700 0.020 0.000 0.746 15 E HN 0.599 nan 8.360 nan 0.000 0.450 16 K N 0.240 120.662 120.400 0.036 0.000 2.228 16 K HA 0.021 4.341 4.320 0.000 0.000 0.202 16 K C 2.197 178.847 176.600 0.084 0.000 1.051 16 K CA 0.314 56.628 56.287 0.045 0.000 0.960 16 K CB -0.004 32.508 32.500 0.021 0.000 0.743 16 K HN 0.192 nan 8.250 nan 0.000 0.458 17 L N 1.174 122.447 121.223 0.083 0.000 2.042 17 L HA -0.290 4.050 4.340 0.000 0.000 0.210 17 L C 2.656 179.627 176.870 0.167 0.000 1.076 17 L CA 1.818 56.739 54.840 0.134 0.000 0.749 17 L CB -0.349 41.770 42.059 0.101 0.000 0.893 17 L HN 0.344 nan 8.230 nan 0.000 0.432 18 Q N -0.475 119.387 119.800 0.103 0.000 2.084 18 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 18 Q C 2.014 178.059 176.000 0.074 0.000 0.978 18 Q CA 1.740 57.590 55.803 0.078 0.000 0.844 18 Q CB -0.214 28.555 28.738 0.051 0.000 0.898 18 Q HN 0.500 nan 8.270 nan 0.000 0.426 19 Q N -0.701 119.145 119.800 0.078 0.000 2.112 19 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 19 Q C 1.959 178.014 176.000 0.091 0.000 0.987 19 Q CA 1.804 57.647 55.803 0.066 0.000 0.858 19 Q CB -0.406 28.366 28.738 0.057 0.000 0.905 19 Q HN 0.541 nan 8.270 nan 0.000 0.420 20 Y N 0.874 121.177 120.300 0.006 0.000 2.089 20 Y HA -0.139 4.411 4.550 0.000 0.000 0.282 20 Y C 2.312 178.239 175.900 0.045 0.000 1.139 20 Y CA 1.795 59.901 58.100 0.009 0.000 1.123 20 Y CB -0.878 37.593 38.460 0.018 0.000 0.980 20 Y HN 0.049 nan 8.280 nan 0.000 0.493 21 G N 0.125 108.888 108.800 -0.061 0.000 2.476 21 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 21 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 21 G C 1.618 176.441 174.900 -0.128 0.000 1.164 21 G CA 0.974 45.989 45.100 -0.142 0.000 0.768 21 G HN 0.646 nan 8.290 nan 0.000 0.560 22 A N -0.647 122.139 122.820 -0.057 0.000 2.263 22 A HA 0.253 4.573 4.320 0.000 0.000 0.205 22 A C 2.174 179.728 177.584 -0.049 0.000 1.226 22 A CA 0.653 52.668 52.037 -0.037 0.000 0.810 22 A CB -0.146 18.849 19.000 -0.009 0.000 0.784 22 A HN 0.249 nan 8.150 nan 0.000 0.486 23 R N -2.148 118.291 120.500 -0.101 0.000 2.492 23 R HA 0.132 4.472 4.340 0.000 0.000 0.219 23 R C 1.654 177.916 176.300 -0.062 0.000 0.886 23 R CA 0.835 56.888 56.100 -0.080 0.000 1.003 23 R CB -0.176 30.072 30.300 -0.087 0.000 1.345 23 R HN 0.357 nan 8.270 nan 0.000 0.631 24 V N 1.709 121.545 119.914 -0.131 0.000 2.295 24 V HA -0.223 3.897 4.120 0.000 0.000 0.246 24 V C 2.543 178.721 176.094 0.139 0.000 1.049 24 V CA 2.171 64.496 62.300 0.042 0.000 1.024 24 V CB -0.786 31.036 31.823 -0.001 0.000 0.648 24 V HN 0.302 nan 8.190 nan 0.000 0.447 25 A N 0.837 123.686 122.820 0.048 0.000 1.954 25 A HA -0.323 3.997 4.320 0.000 0.000 0.222 25 A C 2.446 180.078 177.584 0.080 0.000 1.199 25 A CA 2.916 54.978 52.037 0.041 0.000 0.657 25 A CB -0.869 18.135 19.000 0.007 0.000 0.823 25 A HN 0.762 nan 8.150 nan 0.000 0.463 26 S N -1.228 114.529 115.700 0.095 0.000 2.527 26 S HA -0.035 4.435 4.470 0.000 0.000 0.222 26 S C 1.493 176.202 174.600 0.181 0.000 0.985 26 S CA 1.288 59.552 58.200 0.105 0.000 0.921 26 S CB -0.868 62.374 63.200 0.070 0.000 0.772 26 S HN 0.838 nan 8.310 nan 0.000 0.529 27 T N -1.008 113.711 114.554 0.275 0.000 3.129 27 T HA 0.321 4.671 4.350 0.000 0.000 0.251 27 T C 1.225 176.290 174.700 0.609 0.000 1.117 27 T CA -0.103 62.257 62.100 0.432 0.000 1.034 27 T CB -0.207 68.950 68.868 0.481 0.000 0.968 27 T HN 0.187 nan 8.240 nan 0.000 0.526 28 L N 1.160 122.594 121.223 0.352 0.000 2.200 28 L HA 0.526 4.866 4.340 0.000 0.000 0.200 28 L C 2.949 179.938 176.870 0.198 0.000 1.072 28 L CA 1.183 56.120 54.840 0.161 0.000 0.787 28 L CB -1.475 40.528 42.059 -0.092 0.000 0.957 28 L HN 0.328 nan 8.230 nan 0.000 0.459 29 A N -0.023 122.878 122.820 0.135 0.000 1.903 29 A HA -0.340 3.980 4.320 0.000 0.000 0.219 29 A C 2.398 180.033 177.584 0.084 0.000 1.191 29 A CA 2.442 54.526 52.037 0.078 0.000 0.638 29 A CB -0.694 18.339 19.000 0.054 0.000 0.823 29 A HN 0.411 nan 8.150 nan 0.000 0.451 30 K N -1.770 118.695 120.400 0.110 0.000 2.160 30 K HA -0.190 4.130 4.320 0.000 0.000 0.206 30 K C 0.990 177.475 176.600 -0.191 0.000 1.047 30 K CA 1.882 58.130 56.287 -0.066 0.000 0.930 30 K CB -0.273 32.141 32.500 -0.144 0.000 0.720 30 K HN 0.630 nan 8.250 nan 0.000 0.450 31 Y N 0.224 120.626 120.300 0.171 0.000 2.524 31 Y HA 0.224 4.774 4.550 0.000 0.000 0.266 31 Y C 0.403 176.417 175.900 0.190 0.000 1.180 31 Y CA -0.181 58.051 58.100 0.220 0.000 1.244 31 Y CB 0.711 39.385 38.460 0.358 0.000 1.125 31 Y HN -0.069 nan 8.280 nan 0.000 0.524 32 S N 0.417 116.216 115.700 0.166 0.000 3.581 32 S HA -0.192 4.278 4.470 0.000 0.000 0.354 32 S C 0.999 175.544 174.600 -0.092 0.000 1.059 32 S CA 0.317 58.541 58.200 0.039 0.000 1.060 32 S CB -1.453 61.770 63.200 0.038 0.000 0.908 32 S HN 0.762 nan 8.310 nan 0.000 0.475 33 G N 0.305 108.986 108.800 -0.198 0.000 2.599 33 G HA2 0.519 4.479 3.960 0.000 0.000 0.264 33 G HA3 0.519 4.479 3.960 0.000 0.000 0.264 33 G C -0.358 174.161 174.900 -0.635 0.000 1.200 33 G CA -0.071 44.506 45.100 -0.871 0.000 0.896 33 G HN 0.507 nan 8.290 nan 0.000 0.536 34 E N -1.126 118.612 120.200 -0.771 0.000 2.400 34 E HA 0.237 4.587 4.350 0.000 0.000 0.285 34 E C -1.522 174.858 176.600 -0.367 0.000 1.005 34 E CA -0.728 55.416 56.400 -0.428 0.000 0.816 34 E CB 1.845 31.363 29.700 -0.303 0.000 1.220 34 E HN 0.313 nan 8.360 nan 0.000 0.426 35 V N 5.795 125.573 119.914 -0.226 0.000 2.415 35 V HA 0.016 4.136 4.120 0.000 0.000 0.267 35 V C 1.437 177.471 176.094 -0.099 0.000 1.042 35 V CA -0.158 62.054 62.300 -0.146 0.000 1.000 35 V CB 0.793 32.562 31.823 -0.091 0.000 1.015 35 V HN 0.737 nan 8.190 nan 0.000 0.478 36 L N 5.935 127.117 121.223 -0.069 0.000 2.007 36 L HA 0.212 4.552 4.340 0.000 0.000 0.205 36 L C 0.661 177.519 176.870 -0.019 0.000 1.073 36 L CA 2.220 57.048 54.840 -0.021 0.000 0.744 36 L CB 0.673 42.761 42.059 0.048 0.000 0.898 36 L HN 0.529 nan 8.230 nan 0.000 0.435 37 V N 0.318 120.222 119.914 -0.018 0.000 3.048 37 V HA 0.390 4.510 4.120 0.000 0.000 0.303 37 V C -1.516 174.569 176.094 -0.014 0.000 1.214 37 V CA -0.825 61.465 62.300 -0.017 0.000 0.984 37 V CB 2.203 34.015 31.823 -0.019 0.000 1.054 37 V HN 0.463 nan 8.190 nan 0.000 0.430 38 K N 4.086 124.482 120.400 -0.007 0.000 2.385 38 K HA 0.992 5.313 4.320 0.000 0.000 0.248 38 K C -0.429 176.175 176.600 0.006 0.000 0.955 38 K CA -0.578 55.711 56.287 0.004 0.000 0.816 38 K CB 2.558 35.067 32.500 0.014 0.000 1.250 38 K HN 1.595 nan 8.250 nan 0.000 0.434 39 G N 0.116 108.925 108.800 0.015 0.000 2.443 39 G HA2 0.164 4.124 3.960 0.000 0.000 0.303 39 G HA3 0.164 4.124 3.960 0.000 0.000 0.303 39 G C -1.338 173.580 174.900 0.030 0.000 1.613 39 G CA -0.807 44.302 45.100 0.016 0.000 0.879 39 G HN 0.517 nan 8.290 nan 0.000 0.632 40 S N -0.735 114.987 115.700 0.037 0.000 2.566 40 S HA 0.420 4.890 4.470 0.000 0.000 0.280 40 S C 0.605 175.229 174.600 0.040 0.000 1.343 40 S CA -0.210 58.021 58.200 0.052 0.000 1.036 40 S CB 0.781 64.009 63.200 0.046 0.000 0.866 40 S HN 0.943 nan 8.310 nan 0.000 0.526 41 V N 4.300 124.251 119.914 0.062 0.000 2.472 41 V HA 0.441 4.561 4.120 0.000 0.000 0.290 41 V C 0.261 176.373 176.094 0.031 0.000 1.037 41 V CA -0.514 61.804 62.300 0.031 0.000 0.908 41 V CB 1.587 33.450 31.823 0.067 0.000 0.985 41 V HN 0.904 nan 8.190 nan 0.000 0.454 42 E N 2.989 123.189 120.200 0.001 0.000 2.195 42 E HA 0.417 4.768 4.350 0.000 0.000 0.271 42 E C -1.115 175.482 176.600 -0.006 0.000 0.923 42 E CA -0.882 55.523 56.400 0.008 0.000 0.790 42 E CB 1.846 31.548 29.700 0.004 0.000 1.155 42 E HN 0.594 nan 8.360 nan 0.000 0.402 43 Q N 3.471 123.278 119.800 0.012 0.000 2.296 43 Q HA 0.232 4.572 4.340 0.000 0.000 0.257 43 Q C 0.157 176.165 176.000 0.014 0.000 0.942 43 Q CA 0.178 55.986 55.803 0.010 0.000 0.939 43 Q CB 1.252 30.010 28.738 0.034 0.000 1.198 43 Q HN 0.702 nan 8.270 nan 0.000 0.429 44 L N 2.223 123.456 121.223 0.018 0.000 2.354 44 L HA 0.260 4.600 4.340 0.000 0.000 0.212 44 L C 0.545 177.487 176.870 0.121 0.000 1.091 44 L CA 0.183 55.050 54.840 0.046 0.000 0.828 44 L CB 0.314 42.389 42.059 0.027 0.000 0.973 44 L HN 0.640 nan 8.230 nan 0.000 0.461 45 H N -0.971 118.092 119.070 -0.011 0.000 3.094 45 H HA 0.376 4.932 4.556 0.000 0.000 0.335 45 H C -0.277 175.057 175.328 0.011 0.000 1.254 45 H CA 0.270 56.318 56.048 -0.001 0.000 1.240 45 H CB 1.671 31.429 29.762 -0.007 0.000 1.936 45 H HN 0.146 nan 8.280 nan 0.000 0.536 46 G N 2.740 111.112 108.800 -0.713 0.000 2.642 46 G HA2 -0.196 3.764 3.960 0.000 0.000 0.231 46 G HA3 -0.196 3.764 3.960 0.000 0.000 0.231 46 G C -1.451 173.370 174.900 -0.132 0.000 1.338 46 G CA -0.181 44.671 45.100 -0.413 0.000 0.883 46 G HN 0.602 nan 8.290 nan 0.000 0.570 47 K N -0.927 119.452 120.400 -0.036 0.000 2.376 47 K HA 0.733 5.053 4.320 0.000 0.000 0.257 47 K C -1.116 175.566 176.600 0.136 0.000 0.939 47 K CA -0.437 55.866 56.287 0.027 0.000 0.809 47 K CB 1.674 34.167 32.500 -0.011 0.000 1.121 47 K HN 0.599 nan 8.250 nan 0.000 0.425 48 F N 3.061 122.989 119.950 -0.037 0.000 2.507 48 F HA 0.225 4.752 4.527 0.000 0.000 0.328 48 F C 1.090 176.857 175.800 -0.056 0.000 1.136 48 F CA -0.889 57.098 58.000 -0.021 0.000 0.930 48 F CB 1.341 40.345 39.000 0.007 0.000 1.166 48 F HN 0.730 nan 8.300 nan 0.000 0.436 49 E N 3.468 123.281 120.200 -0.645 0.000 2.150 49 E HA -0.082 4.268 4.350 0.000 0.000 0.193 49 E C -0.111 176.004 176.600 -0.809 0.000 0.985 49 E CA 0.967 56.964 56.400 -0.672 0.000 0.814 49 E CB -0.179 29.078 29.700 -0.738 0.000 0.752 49 E HN 0.528 nan 8.360 nan 0.000 0.466 50 H N 0.443 119.020 119.070 -0.823 0.000 2.570 50 H HA 0.319 4.875 4.556 0.000 0.000 0.342 50 H C 0.852 176.135 175.328 -0.075 0.000 1.245 50 H CA -0.507 55.299 56.048 -0.404 0.000 1.318 50 H CB 1.355 30.911 29.762 -0.343 0.000 1.694 50 H HN -0.043 nan 8.280 nan 0.000 0.592 51 K N -0.147 120.369 120.400 0.194 0.000 2.348 51 K HA 0.344 4.664 4.320 0.000 0.000 0.194 51 K C 0.424 177.160 176.600 0.225 0.000 1.052 51 K CA 0.125 56.526 56.287 0.191 0.000 1.004 51 K CB 1.066 33.633 32.500 0.112 0.000 0.873 51 K HN 0.466 nan 8.250 nan 0.000 0.523 52 A N 0.948 123.913 122.820 0.241 0.000 2.485 52 A HA 0.565 4.885 4.320 0.000 0.000 0.292 52 A C -1.297 176.409 177.584 0.203 0.000 1.147 52 A CA -0.682 51.465 52.037 0.183 0.000 0.750 52 A CB 1.635 20.701 19.000 0.110 0.000 1.331 52 A HN -0.045 nan 8.150 nan 0.000 0.419 53 Q N -0.276 119.587 119.800 0.105 0.000 2.389 53 Q HA 0.641 4.981 4.340 0.000 0.000 0.277 53 Q C -1.620 174.389 176.000 0.015 0.000 1.082 53 Q CA -0.690 55.150 55.803 0.062 0.000 0.810 53 Q CB 2.534 31.271 28.738 -0.001 0.000 1.374 53 Q HN 0.523 nan 8.270 nan 0.000 0.422 54 V N 2.187 122.092 119.914 -0.015 0.000 2.876 54 V HA 0.585 4.705 4.120 0.000 0.000 0.312 54 V C -0.714 175.363 176.094 -0.028 0.000 1.085 54 V CA -0.677 61.612 62.300 -0.018 0.000 0.945 54 V CB 2.433 34.252 31.823 -0.006 0.000 1.017 54 V HN 0.625 nan 8.190 nan 0.000 0.428 55 I N 4.255 124.818 120.570 -0.011 0.000 2.418 55 I HA 0.460 4.630 4.170 0.000 0.000 0.287 55 I C -1.165 174.962 176.117 0.017 0.000 1.008 55 I CA -0.481 60.832 61.300 0.023 0.000 1.104 55 I CB 1.756 39.774 38.000 0.031 0.000 1.264 55 I HN 0.335 nan 8.210 nan 0.000 0.438 56 L N 6.309 127.554 121.223 0.037 0.000 2.309 56 L HA 0.481 4.821 4.340 0.000 0.000 0.282 56 L C 0.023 176.859 176.870 -0.058 0.000 1.036 56 L CA -0.182 54.602 54.840 -0.093 0.000 0.806 56 L CB 1.311 43.291 42.059 -0.132 0.000 1.220 56 L HN 0.546 nan 8.230 nan 0.000 0.429 57 E N 2.413 122.388 120.200 -0.375 0.000 2.183 57 E HA 0.651 5.001 4.350 0.000 0.000 0.271 57 E C -1.671 174.470 176.600 -0.764 0.000 0.919 57 E CA -0.489 55.642 56.400 -0.449 0.000 0.781 57 E CB 1.125 30.653 29.700 -0.287 0.000 1.140 57 E HN 0.386 nan 8.360 nan 0.000 0.402 58 F N 2.976 122.721 119.950 -0.342 0.000 2.599 58 F HA 0.350 4.877 4.527 0.000 0.000 0.311 58 F C -1.773 173.920 175.800 -0.178 0.000 1.076 58 F CA -1.983 55.895 58.000 -0.202 0.000 0.937 58 F CB 1.794 40.718 39.000 -0.126 0.000 1.282 58 F HN 0.391 nan 8.300 nan 0.000 0.460 59 P HA -0.104 nan 4.420 nan 0.000 0.216 59 P C -0.169 177.158 177.300 0.045 0.000 1.150 59 P CA 1.436 64.560 63.100 0.041 0.000 0.843 59 P CB 0.172 31.907 31.700 0.059 0.000 0.787 60 S N -3.531 112.219 115.700 0.083 0.000 2.607 60 S HA 0.394 4.864 4.470 0.000 0.000 0.273 60 S C 0.758 175.386 174.600 0.047 0.000 1.148 60 S CA -0.967 57.266 58.200 0.055 0.000 0.833 60 S CB 1.718 64.951 63.200 0.055 0.000 1.130 60 S HN -0.142 nan 8.310 nan 0.000 0.470 61 R N 0.595 121.114 120.500 0.032 0.000 2.096 61 R HA -0.069 4.271 4.340 0.000 0.000 0.235 61 R C 1.686 178.006 176.300 0.033 0.000 1.127 61 R CA 1.819 57.932 56.100 0.022 0.000 0.968 61 R CB -0.482 29.829 30.300 0.018 0.000 0.861 61 R HN 0.873 nan 8.270 nan 0.000 0.440 62 E N 0.319 120.548 120.200 0.048 0.000 2.023 62 E HA -0.205 4.145 4.350 0.000 0.000 0.196 62 E C 1.703 178.388 176.600 0.141 0.000 1.003 62 E CA 1.649 58.105 56.400 0.093 0.000 0.809 62 E CB -0.087 29.662 29.700 0.082 0.000 0.755 62 E HN 0.385 nan 8.360 nan 0.000 0.449 63 D N 0.282 120.760 120.400 0.129 0.000 2.106 63 D HA -0.204 4.436 4.640 0.000 0.000 0.191 63 D C 1.911 178.178 176.300 -0.053 0.000 0.997 63 D CA 1.415 55.538 54.000 0.206 0.000 0.834 63 D CB -0.377 40.584 40.800 0.268 0.000 0.956 63 D HN 0.173 nan 8.370 nan 0.000 0.448 64 A N 0.447 122.982 122.820 -0.475 0.000 1.884 64 A HA -0.270 4.050 4.320 0.000 0.000 0.219 64 A C 2.250 179.631 177.584 -0.338 0.000 1.197 64 A CA 1.883 53.200 52.037 -1.201 0.000 0.637 64 A CB -1.315 17.167 19.000 -0.863 0.000 0.827 64 A HN 0.424 nan 8.150 nan 0.000 0.450 65 Y N 1.003 121.209 120.300 -0.157 0.000 2.352 65 Y HA -0.129 4.421 4.550 0.000 0.000 0.292 65 Y C 2.010 177.974 175.900 0.107 0.000 1.136 65 Y CA 1.762 59.876 58.100 0.024 0.000 1.227 65 Y CB -0.043 38.434 38.460 0.028 0.000 0.991 65 Y HN 0.352 nan 8.280 nan 0.000 0.545 66 N N -0.660 118.123 118.700 0.139 0.000 2.409 66 N HA -0.165 4.575 4.740 0.000 0.000 0.179 66 N C 1.393 176.703 175.510 -0.334 0.000 1.032 66 N CA 1.148 54.241 53.050 0.071 0.000 0.898 66 N CB -0.820 37.866 38.487 0.333 0.000 0.971 66 N HN 0.623 nan 8.380 nan 0.000 0.441 67 W N 1.270 122.171 121.300 -0.666 0.000 2.379 67 W HA -0.159 4.501 4.660 0.000 0.000 0.307 67 W C 2.191 178.369 176.519 -0.569 0.000 1.200 67 W CA 0.966 57.761 57.345 -0.917 0.000 1.297 67 W CB -0.789 28.344 29.460 -0.544 0.000 1.140 67 W HN 0.030 nan 8.180 nan 0.000 0.507 68 Y N 0.319 120.142 120.300 -0.796 0.000 2.181 68 Y HA -0.226 4.325 4.550 0.000 0.000 0.288 68 Y C 1.726 177.101 175.900 -0.874 0.000 1.146 68 Y CA 2.576 59.985 58.100 -1.151 0.000 1.164 68 Y CB -0.703 37.242 38.460 -0.859 0.000 0.982 68 Y HN 0.019 nan 8.280 nan 0.000 0.515 69 H N -0.699 118.128 119.070 -0.406 0.000 2.537 69 H HA 0.218 4.774 4.556 0.000 0.000 0.295 69 H C 0.603 175.791 175.328 -0.234 0.000 1.054 69 H CA 0.193 56.072 56.048 -0.281 0.000 1.156 69 H CB -0.188 29.410 29.762 -0.273 0.000 1.468 69 H HN 0.102 nan 8.280 nan 0.000 0.551 70 S N 0.615 116.169 115.700 -0.242 0.000 2.592 70 S HA -0.015 4.455 4.470 0.000 0.000 0.271 70 S C 1.579 176.120 174.600 -0.099 0.000 1.326 70 S CA -0.719 57.408 58.200 -0.122 0.000 1.024 70 S CB 1.394 64.494 63.200 -0.167 0.000 0.921 70 S HN 0.453 nan 8.310 nan 0.000 0.527 71 E N 2.385 122.571 120.200 -0.023 0.000 2.051 71 E HA -0.245 4.105 4.350 0.000 0.000 0.192 71 E C 1.642 178.206 176.600 -0.060 0.000 0.991 71 E CA 1.506 57.884 56.400 -0.038 0.000 0.799 71 E CB -0.870 28.828 29.700 -0.002 0.000 0.748 71 E HN 0.916 nan 8.360 nan 0.000 0.449 72 E N 0.675 120.867 120.200 -0.013 0.000 2.085 72 E HA -0.233 4.117 4.350 0.000 0.000 0.194 72 E C 2.206 178.763 176.600 -0.071 0.000 0.994 72 E CA 1.333 57.727 56.400 -0.009 0.000 0.801 72 E CB -0.867 28.876 29.700 0.073 0.000 0.743 72 E HN 0.448 nan 8.360 nan 0.000 0.453 73 Y N 2.016 122.160 120.300 -0.260 0.000 2.286 73 Y HA -0.070 4.480 4.550 0.000 0.000 0.293 73 Y C 2.425 178.077 175.900 -0.413 0.000 1.124 73 Y CA 1.390 59.246 58.100 -0.407 0.000 1.178 73 Y CB 0.073 38.013 38.460 -0.866 0.000 1.010 73 Y HN -0.116 nan 8.280 nan 0.000 0.536 74 Q N 0.112 119.683 119.800 -0.382 0.000 2.234 74 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 74 Q C 2.307 178.095 176.000 -0.353 0.000 0.980 74 Q CA 1.220 56.781 55.803 -0.403 0.000 0.869 74 Q CB -0.495 28.091 28.738 -0.252 0.000 0.912 74 Q HN 0.617 nan 8.270 nan 0.000 0.436 75 A N 0.296 122.952 122.820 -0.272 0.000 2.216 75 A HA -0.030 4.290 4.320 0.000 0.000 0.214 75 A C 1.824 179.279 177.584 -0.214 0.000 1.160 75 A CA 0.582 52.503 52.037 -0.193 0.000 0.725 75 A CB -0.253 18.673 19.000 -0.123 0.000 0.784 75 A HN 0.283 nan 8.150 nan 0.000 0.472 76 L N -1.256 119.762 121.223 -0.341 0.000 2.616 76 L HA 0.215 4.555 4.340 0.000 0.000 0.229 76 L C 1.851 178.555 176.870 -0.277 0.000 1.110 76 L CA 0.042 54.727 54.840 -0.257 0.000 0.884 76 L CB -0.143 41.754 42.059 -0.271 0.000 1.115 76 L HN 0.309 nan 8.230 nan 0.000 0.481 77 I N -0.331 119.996 120.570 -0.405 0.000 2.315 77 I HA -0.231 3.939 4.170 0.000 0.000 0.248 77 I C 2.489 178.460 176.117 -0.244 0.000 1.117 77 I CA 0.743 61.820 61.300 -0.372 0.000 1.404 77 I CB -0.040 37.743 38.000 -0.363 0.000 1.071 77 I HN 0.210 nan 8.210 nan 0.000 0.419 78 S N 0.284 115.872 115.700 -0.186 0.000 2.401 78 S HA -0.336 4.135 4.470 0.000 0.000 0.236 78 S C 2.088 176.619 174.600 -0.116 0.000 1.058 78 S CA 2.662 60.786 58.200 -0.126 0.000 1.151 78 S CB -0.666 62.475 63.200 -0.098 0.000 1.049 78 S HN 0.627 nan 8.310 nan 0.000 0.432 79 T N 0.735 115.229 114.554 -0.101 0.000 3.067 79 T HA 0.093 4.444 4.350 0.000 0.000 0.257 79 T C 1.699 176.326 174.700 -0.122 0.000 1.105 79 T CA 0.649 62.710 62.100 -0.065 0.000 1.104 79 T CB -0.131 68.736 68.868 -0.002 0.000 0.925 79 T HN 0.346 nan 8.240 nan 0.000 0.498 80 R N 0.609 120.944 120.500 -0.276 0.000 2.066 80 R HA -0.076 4.264 4.340 0.000 0.000 0.232 80 R C 1.444 177.520 176.300 -0.373 0.000 1.131 80 R CA 1.939 57.645 56.100 -0.657 0.000 0.955 80 R CB -0.340 29.307 30.300 -1.090 0.000 0.851 80 R HN 0.350 nan 8.270 nan 0.000 0.432 81 D N 0.624 120.877 120.400 -0.244 0.000 2.312 81 D HA -0.094 4.546 4.640 0.000 0.000 0.211 81 D C 1.914 178.157 176.300 -0.094 0.000 0.964 81 D CA 0.663 54.577 54.000 -0.144 0.000 0.877 81 D CB 0.054 40.786 40.800 -0.113 0.000 0.924 81 D HN 0.303 nan 8.370 nan 0.000 0.515 82 L N 0.495 121.663 121.223 -0.091 0.000 2.095 82 L HA 0.071 4.411 4.340 0.000 0.000 0.204 82 L C 1.754 178.600 176.870 -0.040 0.000 1.080 82 L CA 0.546 55.355 54.840 -0.052 0.000 0.759 82 L CB -0.578 41.457 42.059 -0.041 0.000 0.914 82 L HN -0.020 nan 8.230 nan 0.000 0.439 86 S N 0.453 116.113 115.700 -0.067 0.000 2.643 86 S HA 0.816 5.286 4.470 0.000 0.000 0.270 86 S C -1.703 172.852 174.600 -0.074 0.000 1.166 86 S CA -0.907 57.169 58.200 -0.206 0.000 0.815 86 S CB 2.579 65.847 63.200 0.113 0.000 1.139 86 S HN 0.493 nan 8.310 nan 0.000 0.472 87 Q N 0.146 119.918 119.800 -0.047 0.000 2.345 87 Q HA 0.719 5.059 4.340 0.000 0.000 0.275 87 Q C -2.005 174.125 176.000 0.217 0.000 1.063 87 Q CA -0.866 55.028 55.803 0.152 0.000 0.819 87 Q CB 1.583 30.379 28.738 0.097 0.000 1.356 87 Q HN 0.662 nan 8.270 nan 0.000 0.418 88 F N 0.818 120.785 119.950 0.029 0.000 2.540 88 F HA 0.438 4.965 4.527 0.000 0.000 0.317 88 F C -0.612 175.198 175.800 0.017 0.000 1.104 88 F CA -0.700 57.328 58.000 0.047 0.000 0.913 88 F CB 2.892 41.913 39.000 0.034 0.000 1.170 88 F HN 0.538 nan 8.300 nan 0.000 0.450 89 Q N 3.092 122.995 119.800 0.171 0.000 2.304 89 Q HA 0.490 4.830 4.340 0.000 0.000 0.270 89 Q C -1.553 174.528 176.000 0.134 0.000 1.035 89 Q CA -0.736 55.142 55.803 0.125 0.000 0.781 89 Q CB 2.778 31.576 28.738 0.100 0.000 1.261 89 Q HN 0.485 nan 8.270 nan 0.000 0.444 90 L N 3.699 124.994 121.223 0.120 0.000 2.292 90 L HA 0.641 4.981 4.340 0.000 0.000 0.284 90 L C -1.439 175.503 176.870 0.121 0.000 1.065 90 L CA -0.081 54.838 54.840 0.133 0.000 0.806 90 L CB 0.635 42.777 42.059 0.137 0.000 1.175 90 L HN 0.702 nan 8.230 nan 0.000 0.431 91 I N 5.272 125.932 120.570 0.151 0.000 2.534 91 I HA 0.765 4.935 4.170 0.000 0.000 0.286 91 I C 0.078 176.309 176.117 0.190 0.000 1.094 91 I CA -0.050 61.340 61.300 0.150 0.000 1.055 91 I CB 1.730 39.817 38.000 0.146 0.000 1.225 91 I HN 0.806 nan 8.210 nan 0.000 0.435 92 G N 0.000 108.879 108.800 0.132 0.000 5.446 92 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 92 G CA 0.000 45.175 45.100 0.126 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925