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 1y96_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSEWMKKGPL EWQDYIYKEV RVTASEKNEY KGWVLTTDPV SANIVLVNFL DATA SEQUENCE EDGSMSVTGI MGHAVQTVET MNEGDHRVRE KLMHLF 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 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 S N 1.370 117.148 115.700 0.130 0.000 2.614 2 S HA 0.403 4.873 4.470 -0.000 0.000 0.265 2 S C 0.494 175.184 174.600 0.151 0.000 1.303 2 S CA -0.163 58.123 58.200 0.143 0.000 1.000 2 S CB 1.030 64.336 63.200 0.177 0.000 0.935 2 S HN 0.812 nan 8.310 nan 0.000 0.551 3 E N 0.522 120.814 120.200 0.152 0.000 2.110 3 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 3 E C 1.634 178.355 176.600 0.201 0.000 0.988 3 E CA 0.933 57.420 56.400 0.145 0.000 0.804 3 E CB -0.320 29.459 29.700 0.132 0.000 0.745 3 E HN 0.916 nan 8.360 nan 0.000 0.458 4 W N 1.126 122.480 121.300 0.091 0.000 2.338 4 W HA -0.178 4.482 4.660 -0.000 0.000 0.304 4 W C 1.800 178.499 176.519 0.300 0.000 1.212 4 W CA 1.052 58.487 57.345 0.150 0.000 1.264 4 W CB -0.219 29.281 29.460 0.066 0.000 1.142 4 W HN 0.067 nan 8.180 nan 0.000 0.512 5 M N 0.740 120.480 119.600 0.233 0.000 2.358 5 M HA -0.187 4.293 4.480 -0.000 0.000 0.264 5 M C 1.723 178.121 176.300 0.163 0.000 1.064 5 M CA 1.591 57.023 55.300 0.221 0.000 1.093 5 M CB -0.285 32.432 32.600 0.194 0.000 1.401 5 M HN -0.147 nan 8.290 nan 0.000 0.440 6 K N -0.291 120.129 120.400 0.032 0.000 2.426 6 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 6 K C 1.594 178.041 176.600 -0.255 0.000 1.028 6 K CA 0.332 56.577 56.287 -0.071 0.000 1.047 6 K CB 0.170 32.651 32.500 -0.032 0.000 0.821 6 K HN 0.317 nan 8.250 nan 0.000 0.513 7 K N 0.783 120.927 120.400 -0.427 0.000 2.057 7 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 7 K C 0.884 176.886 176.600 -0.996 0.000 1.050 7 K CA 0.816 56.700 56.287 -0.672 0.000 0.935 7 K CB -0.140 31.883 32.500 -0.794 0.000 0.715 7 K HN 0.295 nan 8.250 nan 0.000 0.439 8 G N 0.437 108.213 108.800 -1.707 0.000 2.814 8 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.677 8 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.677 8 G C -2.357 171.694 174.900 -1.416 0.000 1.429 8 G CA -0.549 43.639 45.100 -1.519 0.000 0.868 8 G HN -0.066 nan 8.290 nan 0.000 0.553 9 P HA -0.017 nan 4.420 nan 0.000 0.218 9 P C 2.285 179.542 177.300 -0.072 0.000 1.148 9 P CA 1.149 64.229 63.100 -0.035 0.000 0.822 9 P CB 0.052 31.800 31.700 0.080 0.000 0.784 10 L N -0.691 120.437 121.223 -0.158 0.000 2.093 10 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 10 L C 2.342 179.155 176.870 -0.095 0.000 1.085 10 L CA 1.512 56.296 54.840 -0.094 0.000 0.755 10 L CB -0.713 41.289 42.059 -0.096 0.000 0.904 10 L HN 0.041 nan 8.230 nan 0.000 0.435 11 E N -0.792 119.287 120.200 -0.202 0.000 2.051 11 E HA -0.179 4.171 4.350 -0.000 0.000 0.189 11 E C 2.119 178.762 176.600 0.073 0.000 0.979 11 E CA 0.865 57.186 56.400 -0.131 0.000 0.803 11 E CB -0.128 29.439 29.700 -0.221 0.000 0.761 11 E HN 0.444 nan 8.360 nan 0.000 0.451 12 W N 1.863 123.157 121.300 -0.011 0.000 2.321 12 W HA -0.232 4.428 4.660 -0.000 0.000 0.306 12 W C 2.281 178.901 176.519 0.168 0.000 1.217 12 W CA 1.109 58.482 57.345 0.047 0.000 1.257 12 W CB -1.121 28.268 29.460 -0.119 0.000 1.145 12 W HN 0.269 nan 8.180 nan 0.000 0.509 13 Q N 0.365 120.341 119.800 0.293 0.000 2.181 13 Q HA -0.196 4.144 4.340 -0.000 0.000 0.205 13 Q C 1.266 177.340 176.000 0.123 0.000 0.980 13 Q CA 1.954 57.858 55.803 0.169 0.000 0.862 13 Q CB -0.233 28.567 28.738 0.104 0.000 0.905 13 Q HN 0.052 nan 8.270 nan 0.000 0.429 14 D N -0.740 119.722 120.400 0.103 0.000 2.348 14 D HA -0.092 4.548 4.640 -0.000 0.000 0.216 14 D C 0.638 176.917 176.300 -0.035 0.000 0.970 14 D CA 0.701 54.702 54.000 0.001 0.000 0.889 14 D CB -0.017 40.728 40.800 -0.093 0.000 0.912 14 D HN 0.424 nan 8.370 nan 0.000 0.524 15 Y N 0.369 120.752 120.300 0.137 0.000 2.523 15 Y HA 0.176 4.726 4.550 -0.000 0.000 0.279 15 Y C 1.114 177.073 175.900 0.097 0.000 1.139 15 Y CA -0.220 57.974 58.100 0.156 0.000 1.296 15 Y CB 0.136 38.758 38.460 0.269 0.000 1.045 15 Y HN -0.135 nan 8.280 nan 0.000 0.538 16 I N 0.582 121.232 120.570 0.135 0.000 2.710 16 I HA -0.224 3.946 4.170 -0.000 0.000 0.286 16 I C 0.233 176.294 176.117 -0.093 0.000 1.181 16 I CA 0.734 61.954 61.300 -0.132 0.000 1.430 16 I CB -0.110 37.664 38.000 -0.377 0.000 1.367 16 I HN 0.458 nan 8.210 nan 0.000 0.577 17 Y N 2.355 122.807 120.300 0.253 0.000 4.798 17 Y HA -0.282 4.268 4.550 0.000 0.000 0.237 17 Y C 0.559 176.725 175.900 0.443 0.000 1.017 17 Y CA 0.171 58.452 58.100 0.301 0.000 2.010 17 Y CB -1.567 37.003 38.460 0.183 0.000 1.582 17 Y HN 0.551 nan 8.280 nan 0.000 0.621 18 K N 1.530 122.200 120.400 0.450 0.000 2.095 18 K HA 0.421 4.741 4.320 -0.000 0.000 0.252 18 K C 0.021 176.689 176.600 0.113 0.000 0.977 18 K CA -0.849 55.633 56.287 0.324 0.000 0.900 18 K CB 1.784 34.404 32.500 0.199 0.000 1.060 18 K HN 0.149 nan 8.250 nan 0.000 0.449 19 E N 1.458 121.446 120.200 -0.354 0.000 2.216 19 E HA 0.325 4.675 4.350 -0.000 0.000 0.279 19 E C -1.475 174.925 176.600 -0.333 0.000 0.997 19 E CA -0.655 55.270 56.400 -0.792 0.000 0.817 19 E CB 1.432 30.261 29.700 -1.451 0.000 1.096 19 E HN 0.152 nan 8.360 nan 0.000 0.393 20 V N 4.177 123.930 119.914 -0.269 0.000 2.888 20 V HA 0.382 4.502 4.120 -0.000 0.000 0.309 20 V C -0.839 175.173 176.094 -0.136 0.000 1.114 20 V CA -0.771 61.450 62.300 -0.130 0.000 0.940 20 V CB 2.226 34.001 31.823 -0.081 0.000 1.021 20 V HN 0.697 nan 8.190 nan 0.000 0.426 21 R N 3.098 123.540 120.500 -0.096 0.000 2.294 21 R HA 0.777 5.117 4.340 -0.000 0.000 0.319 21 R C -1.666 174.579 176.300 -0.092 0.000 0.984 21 R CA -0.265 55.788 56.100 -0.079 0.000 0.861 21 R CB 1.626 31.891 30.300 -0.058 0.000 1.104 21 R HN 0.506 nan 8.270 nan 0.000 0.451 22 V N 3.808 123.679 119.914 -0.072 0.000 2.487 22 V HA 0.352 4.472 4.120 -0.000 0.000 0.298 22 V C -0.259 175.831 176.094 -0.006 0.000 1.028 22 V CA -0.702 61.538 62.300 -0.100 0.000 0.860 22 V CB 2.005 33.728 31.823 -0.167 0.000 0.991 22 V HN 0.839 nan 8.190 nan 0.000 0.427 23 T N 4.257 118.787 114.554 -0.039 0.000 2.829 23 T HA 0.809 5.159 4.350 -0.000 0.000 0.282 23 T C 0.068 174.766 174.700 -0.003 0.000 0.990 23 T CA -0.060 62.030 62.100 -0.015 0.000 1.028 23 T CB 1.670 70.522 68.868 -0.027 0.000 0.951 23 T HN 1.003 nan 8.240 nan 0.000 0.460 24 A N 2.005 124.846 122.820 0.035 0.000 2.524 24 A HA 0.811 5.131 4.320 -0.000 0.000 0.286 24 A C -0.013 177.593 177.584 0.036 0.000 1.203 24 A CA -0.868 51.195 52.037 0.043 0.000 0.736 24 A CB 0.910 19.983 19.000 0.121 0.000 1.322 24 A HN 0.685 nan 8.150 nan 0.000 0.424 25 S N 0.788 116.512 115.700 0.040 0.000 2.558 25 S HA 0.255 4.725 4.470 -0.000 0.000 0.291 25 S C 0.014 174.634 174.600 0.033 0.000 1.306 25 S CA 0.980 59.205 58.200 0.041 0.000 1.056 25 S CB -0.132 63.104 63.200 0.061 0.000 0.836 25 S HN 0.701 nan 8.310 nan 0.000 0.504 26 E N 0.856 121.068 120.200 0.021 0.000 2.389 26 E HA -0.230 4.120 4.350 -0.000 0.000 0.243 26 E C -0.026 176.569 176.600 -0.008 0.000 1.154 26 E CA 0.539 56.944 56.400 0.009 0.000 0.723 26 E CB -1.543 28.166 29.700 0.015 0.000 1.261 26 E HN 0.726 nan 8.360 nan 0.000 0.390 27 K N -1.447 118.944 120.400 -0.015 0.000 3.209 27 K HA -0.206 4.114 4.320 -0.000 0.000 0.289 27 K C -0.258 176.297 176.600 -0.075 0.000 1.191 27 K CA 0.769 57.033 56.287 -0.038 0.000 0.851 27 K CB -0.835 31.643 32.500 -0.037 0.000 1.242 27 K HN 0.354 nan 8.250 nan 0.000 0.480 28 N N 1.516 120.173 118.700 -0.071 0.000 2.530 28 N HA 0.118 4.858 4.740 -0.000 0.000 0.273 28 N C -0.443 174.909 175.510 -0.264 0.000 1.173 28 N CA 0.362 53.304 53.050 -0.179 0.000 0.967 28 N CB 1.269 39.723 38.487 -0.055 0.000 1.109 28 N HN 0.209 nan 8.380 nan 0.000 0.453 29 E N 1.179 121.050 120.200 -0.549 0.000 2.314 29 E HA 0.426 4.776 4.350 -0.000 0.000 0.272 29 E C -1.537 174.636 176.600 -0.712 0.000 0.884 29 E CA -0.505 55.647 56.400 -0.413 0.000 0.753 29 E CB 1.330 30.893 29.700 -0.227 0.000 1.213 29 E HN 0.405 nan 8.360 nan 0.000 0.432 30 Y N 1.037 121.283 120.300 -0.091 0.000 2.588 30 Y HA 0.504 5.054 4.550 -0.000 0.000 0.343 30 Y C -0.560 175.277 175.900 -0.105 0.000 1.065 30 Y CA -1.003 57.040 58.100 -0.094 0.000 1.038 30 Y CB 2.134 40.527 38.460 -0.111 0.000 1.297 30 Y HN 0.269 nan 8.280 nan 0.000 0.467 31 K N 0.967 121.404 120.400 0.061 0.000 2.535 31 K HA 0.766 5.086 4.320 -0.000 0.000 0.251 31 K C -1.039 175.533 176.600 -0.047 0.000 0.942 31 K CA -0.421 55.847 56.287 -0.032 0.000 0.798 31 K CB 2.053 34.520 32.500 -0.054 0.000 1.267 31 K HN 0.989 nan 8.250 nan 0.000 0.434 32 G N 2.442 111.162 108.800 -0.134 0.000 2.342 32 G HA2 0.301 4.261 3.960 -0.000 0.000 0.297 32 G HA3 0.301 4.261 3.960 -0.000 0.000 0.297 32 G C -2.313 172.453 174.900 -0.223 0.000 1.313 32 G CA -1.041 43.986 45.100 -0.123 0.000 0.830 32 G HN 0.430 nan 8.290 nan 0.000 0.506 33 W N 0.650 121.976 121.300 0.044 0.000 2.335 33 W HA 0.524 5.184 4.660 0.000 0.000 0.307 33 W C 0.298 176.859 176.519 0.070 0.000 1.117 33 W CA -0.570 56.833 57.345 0.096 0.000 1.228 33 W CB 1.803 31.362 29.460 0.165 0.000 1.240 33 W HN 0.244 nan 8.180 nan 0.000 0.468 34 V N 5.938 126.010 119.914 0.264 0.000 2.446 34 V HA -0.105 4.015 4.120 -0.000 0.000 0.276 34 V C 0.827 177.012 176.094 0.151 0.000 1.030 34 V CA 0.007 62.400 62.300 0.155 0.000 1.033 34 V CB 0.493 32.402 31.823 0.144 0.000 0.993 34 V HN 0.678 nan 8.190 nan 0.000 0.477 35 L N 4.743 126.035 121.223 0.114 0.000 2.168 35 L HA 0.287 4.627 4.340 -0.000 0.000 0.203 35 L C 1.013 177.895 176.870 0.020 0.000 1.078 35 L CA 1.763 56.664 54.840 0.102 0.000 0.780 35 L CB 0.461 42.602 42.059 0.137 0.000 0.939 35 L HN 0.820 nan 8.230 nan 0.000 0.451 36 T N -2.711 111.859 114.554 0.026 0.000 2.693 36 T HA 0.429 4.779 4.350 -0.000 0.000 0.304 36 T C -1.346 173.348 174.700 -0.009 0.000 1.471 36 T CA -0.433 61.673 62.100 0.009 0.000 0.993 36 T CB 1.455 70.336 68.868 0.022 0.000 1.554 36 T HN -0.046 nan 8.240 nan 0.000 0.496 37 T N 2.233 116.760 114.554 -0.046 0.000 2.879 37 T HA 0.412 4.762 4.350 -0.000 0.000 0.290 37 T C -1.425 173.124 174.700 -0.252 0.000 0.993 37 T CA -0.556 61.435 62.100 -0.180 0.000 0.975 37 T CB 1.431 70.100 68.868 -0.332 0.000 0.981 37 T HN 0.666 nan 8.240 nan 0.000 0.439 38 D N 4.254 124.502 120.400 -0.253 0.000 2.401 38 D HA 0.154 4.794 4.640 -0.000 0.000 0.254 38 D C -1.082 175.027 176.300 -0.318 0.000 1.192 38 D CA -1.792 52.086 54.000 -0.204 0.000 0.885 38 D CB 1.180 41.893 40.800 -0.144 0.000 1.147 38 D HN 0.112 nan 8.370 nan 0.000 0.478 39 P HA -0.084 nan 4.420 nan 0.000 0.229 39 P C 1.226 178.545 177.300 0.032 0.000 1.160 39 P CA 0.247 63.338 63.100 -0.016 0.000 0.777 39 P CB 0.379 32.178 31.700 0.165 0.000 0.814 40 V N 0.838 120.742 119.914 -0.017 0.000 2.407 40 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 40 V C 2.507 178.602 176.094 0.002 0.000 1.041 40 V CA 2.485 64.791 62.300 0.011 0.000 1.040 40 V CB -1.092 30.733 31.823 0.003 0.000 0.671 40 V HN 0.312 nan 8.190 nan 0.000 0.455 41 S N -0.980 114.688 115.700 -0.053 0.000 2.520 41 S HA 0.465 4.935 4.470 -0.000 0.000 0.219 41 S C 1.374 175.927 174.600 -0.078 0.000 1.028 41 S CA 0.689 58.870 58.200 -0.033 0.000 0.921 41 S CB 0.830 64.011 63.200 -0.033 0.000 0.844 41 S HN 1.280 nan 8.310 nan 0.000 0.495 42 A N 1.159 123.821 122.820 -0.263 0.000 2.847 42 A HA -0.186 4.134 4.320 -0.000 0.000 0.263 42 A C -0.018 177.475 177.584 -0.151 0.000 1.391 42 A CA 0.690 52.462 52.037 -0.443 0.000 0.866 42 A CB -2.729 16.129 19.000 -0.238 0.000 1.057 42 A HN 0.584 nan 8.150 nan 0.000 0.673 43 N N -0.010 118.593 118.700 -0.163 0.000 2.454 43 N HA 0.389 5.129 4.740 -0.000 0.000 0.260 43 N C 0.032 175.452 175.510 -0.151 0.000 1.218 43 N CA 0.564 53.525 53.050 -0.149 0.000 0.904 43 N CB 0.256 38.659 38.487 -0.140 0.000 1.065 43 N HN 0.590 nan 8.380 nan 0.000 0.462 44 I N 1.596 122.058 120.570 -0.181 0.000 2.353 44 I HA 0.191 4.361 4.170 -0.000 0.000 0.293 44 I C -0.102 175.912 176.117 -0.171 0.000 0.992 44 I CA -0.905 60.285 61.300 -0.183 0.000 1.268 44 I CB 1.206 39.004 38.000 -0.336 0.000 1.387 44 I HN 0.007 nan 8.210 nan 0.000 0.478 45 V N 7.615 127.469 119.914 -0.100 0.000 2.347 45 V HA 0.401 4.521 4.120 -0.000 0.000 0.280 45 V C 0.091 176.165 176.094 -0.032 0.000 1.021 45 V CA -0.463 61.800 62.300 -0.061 0.000 0.847 45 V CB 1.278 33.099 31.823 -0.003 0.000 0.990 45 V HN 0.478 nan 8.190 nan 0.000 0.444 46 L N 5.199 126.390 121.223 -0.052 0.000 2.334 46 L HA 0.673 5.013 4.340 -0.000 0.000 0.276 46 L C -0.538 176.338 176.870 0.010 0.000 1.014 46 L CA -0.882 53.949 54.840 -0.014 0.000 0.815 46 L CB 2.197 44.218 42.059 -0.064 0.000 1.268 46 L HN 0.315 nan 8.230 nan 0.000 0.428 47 V N 2.259 122.201 119.914 0.048 0.000 2.435 47 V HA 0.356 4.476 4.120 -0.000 0.000 0.290 47 V C -0.505 175.542 176.094 -0.078 0.000 1.030 47 V CA -0.597 61.663 62.300 -0.067 0.000 0.881 47 V CB 1.845 33.583 31.823 -0.142 0.000 0.983 47 V HN 0.723 nan 8.190 nan 0.000 0.445 48 N N 3.259 121.844 118.700 -0.192 0.000 2.342 48 N HA 0.603 5.343 4.740 -0.000 0.000 0.293 48 N C -1.292 174.043 175.510 -0.292 0.000 1.026 48 N CA -0.407 52.579 53.050 -0.107 0.000 0.857 48 N CB 1.574 40.062 38.487 0.001 0.000 1.256 48 N HN 0.513 nan 8.380 nan 0.000 0.484 49 F N 2.533 122.575 119.950 0.152 0.000 2.350 49 F HA 0.382 4.909 4.527 0.000 0.000 0.365 49 F C 0.189 176.038 175.800 0.083 0.000 1.122 49 F CA -0.793 57.256 58.000 0.082 0.000 1.139 49 F CB 0.331 39.360 39.000 0.047 0.000 1.220 49 F HN 0.117 nan 8.300 nan 0.000 0.499 50 L N 2.527 123.854 121.223 0.172 0.000 2.454 50 L HA 0.282 4.622 4.340 -0.000 0.000 0.256 50 L C 1.548 178.483 176.870 0.108 0.000 1.136 50 L CA -0.440 54.470 54.840 0.116 0.000 0.804 50 L CB 0.687 42.789 42.059 0.071 0.000 1.181 50 L HN 0.566 nan 8.230 nan 0.000 0.469 51 E N 0.477 120.725 120.200 0.080 0.000 2.267 51 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 51 E C 0.428 177.059 176.600 0.051 0.000 0.998 51 E CA 1.270 57.707 56.400 0.062 0.000 0.830 51 E CB 0.009 29.737 29.700 0.046 0.000 0.751 51 E HN 0.655 nan 8.360 nan 0.000 0.491 52 D N -1.441 118.990 120.400 0.050 0.000 2.368 52 D HA 0.076 4.716 4.640 -0.000 0.000 0.218 52 D C 1.173 177.500 176.300 0.045 0.000 1.112 52 D CA 0.506 54.530 54.000 0.040 0.000 0.834 52 D CB 0.388 41.208 40.800 0.033 0.000 0.953 52 D HN 0.147 nan 8.370 nan 0.000 0.505 53 G N 0.422 109.259 108.800 0.061 0.000 2.179 53 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 53 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 53 G C 0.475 175.423 174.900 0.080 0.000 0.977 53 G CA 0.533 45.673 45.100 0.067 0.000 0.641 53 G HN 0.805 nan 8.290 nan 0.000 0.533 54 S N -0.586 115.157 115.700 0.072 0.000 2.669 54 S HA 0.782 5.252 4.470 -0.000 0.000 0.270 54 S C 0.171 174.813 174.600 0.071 0.000 1.225 54 S CA -0.096 58.142 58.200 0.062 0.000 0.991 54 S CB 1.943 65.169 63.200 0.043 0.000 0.987 54 S HN 0.771 nan 8.310 nan 0.000 0.552 55 M N 2.521 122.145 119.600 0.039 0.000 2.321 55 M HA 0.427 4.907 4.480 -0.000 0.000 0.315 55 M C -0.751 175.529 176.300 -0.034 0.000 1.052 55 M CA -0.401 54.882 55.300 -0.028 0.000 0.936 55 M CB 1.916 34.488 32.600 -0.046 0.000 1.639 55 M HN 1.049 nan 8.290 nan 0.000 0.433 56 S N 3.612 119.275 115.700 -0.061 0.000 2.621 56 S HA 0.861 5.331 4.470 -0.000 0.000 0.302 56 S C -1.098 173.481 174.600 -0.036 0.000 1.093 56 S CA -0.709 57.477 58.200 -0.024 0.000 1.017 56 S CB 2.075 65.273 63.200 -0.003 0.000 1.077 56 S HN 0.540 nan 8.310 nan 0.000 0.517 57 V N 1.698 121.617 119.914 0.010 0.000 2.531 57 V HA 0.610 4.730 4.120 -0.000 0.000 0.301 57 V C -0.555 175.538 176.094 -0.003 0.000 1.034 57 V CA -0.422 61.894 62.300 0.027 0.000 0.865 57 V CB 1.899 33.792 31.823 0.117 0.000 0.995 57 V HN 1.080 nan 8.190 nan 0.000 0.424 58 T N 3.467 118.000 114.554 -0.035 0.000 2.840 58 T HA 0.588 4.938 4.350 -0.000 0.000 0.287 58 T C 0.243 174.856 174.700 -0.144 0.000 0.991 58 T CA -0.427 61.620 62.100 -0.089 0.000 0.964 58 T CB 1.579 70.385 68.868 -0.103 0.000 0.954 58 T HN 0.921 nan 8.240 nan 0.000 0.438 59 G N 2.459 111.166 108.800 -0.156 0.000 2.356 59 G HA2 0.663 4.623 3.960 -0.000 0.000 0.298 59 G HA3 0.663 4.623 3.960 -0.000 0.000 0.298 59 G C -0.643 174.082 174.900 -0.290 0.000 1.145 59 G CA -0.530 44.456 45.100 -0.190 0.000 0.850 59 G HN 0.724 nan 8.290 nan 0.000 0.487 60 I N 2.991 123.353 120.570 -0.347 0.000 2.389 60 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 60 I C -0.005 175.914 176.117 -0.329 0.000 0.999 60 I CA -0.852 60.196 61.300 -0.421 0.000 1.129 60 I CB 2.025 39.684 38.000 -0.568 0.000 1.288 60 I HN 0.154 nan 8.210 nan 0.000 0.444 61 M N 3.963 123.365 119.600 -0.330 0.000 2.238 61 M HA 0.125 4.605 4.480 -0.000 0.000 0.350 61 M C 1.547 177.606 176.300 -0.402 0.000 1.321 61 M CA 0.136 55.200 55.300 -0.394 0.000 1.097 61 M CB 0.245 32.467 32.600 -0.629 0.000 1.713 61 M HN 0.850 nan 8.290 nan 0.000 0.455 62 G N 2.755 111.417 108.800 -0.231 0.000 2.505 62 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 62 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 62 G C 1.202 176.097 174.900 -0.008 0.000 1.145 62 G CA 1.632 46.718 45.100 -0.024 0.000 0.761 62 G HN 0.937 nan 8.290 nan 0.000 0.571 63 H N -0.411 118.690 119.070 0.051 0.000 2.491 63 H HA 0.419 4.975 4.556 0.000 0.000 0.290 63 H C 2.269 177.619 175.328 0.036 0.000 1.050 63 H CA 1.112 57.189 56.048 0.050 0.000 1.309 63 H CB -0.425 29.355 29.762 0.030 0.000 1.392 63 H HN 0.331 nan 8.280 nan 0.000 0.554 64 A N 1.230 123.931 122.820 -0.199 0.000 2.132 64 A HA 0.229 4.549 4.320 -0.000 0.000 0.213 64 A C 0.773 178.322 177.584 -0.058 0.000 1.154 64 A CA 0.047 52.046 52.037 -0.063 0.000 0.753 64 A CB -0.162 18.754 19.000 -0.141 0.000 0.826 64 A HN 0.211 nan 8.150 nan 0.000 0.469 65 V N 1.422 121.277 119.914 -0.099 0.000 2.485 65 V HA -0.029 4.091 4.120 -0.000 0.000 0.287 65 V C 0.961 177.043 176.094 -0.019 0.000 1.022 65 V CA 0.532 62.755 62.300 -0.128 0.000 1.067 65 V CB 0.617 32.262 31.823 -0.297 0.000 0.967 65 V HN 0.659 nan 8.190 nan 0.000 0.479 66 Q N 2.513 122.296 119.800 -0.027 0.000 2.263 66 Q HA 0.141 4.481 4.340 -0.000 0.000 0.196 66 Q C 0.730 176.741 176.000 0.018 0.000 0.965 66 Q CA 0.961 56.773 55.803 0.015 0.000 0.851 66 Q CB 0.646 29.391 28.738 0.013 0.000 0.948 66 Q HN 0.922 nan 8.270 nan 0.000 0.516 67 T N -2.282 112.256 114.554 -0.027 0.000 2.903 67 T HA 0.669 5.019 4.350 -0.000 0.000 0.299 67 T C -0.927 173.709 174.700 -0.106 0.000 1.093 67 T CA -0.823 61.265 62.100 -0.019 0.000 1.002 67 T CB 2.025 70.895 68.868 0.004 0.000 1.127 67 T HN -0.109 nan 8.240 nan 0.000 0.488 68 V N 2.018 121.880 119.914 -0.086 0.000 2.524 68 V HA 0.512 4.632 4.120 -0.000 0.000 0.297 68 V C -0.755 175.344 176.094 0.007 0.000 1.035 68 V CA -0.786 61.409 62.300 -0.175 0.000 0.867 68 V CB 1.451 32.983 31.823 -0.487 0.000 1.004 68 V HN 1.027 nan 8.190 nan 0.000 0.426 69 E N 2.080 122.287 120.200 0.011 0.000 2.199 69 E HA 0.528 4.878 4.350 -0.000 0.000 0.269 69 E C -0.738 175.907 176.600 0.075 0.000 0.899 69 E CA -0.799 55.645 56.400 0.072 0.000 0.772 69 E CB 2.082 31.802 29.700 0.033 0.000 1.155 69 E HN 0.553 nan 8.360 nan 0.000 0.408 70 T N 3.714 118.344 114.554 0.127 0.000 2.814 70 T HA 0.077 4.427 4.350 -0.000 0.000 0.297 70 T C 0.862 175.569 174.700 0.012 0.000 0.956 70 T CA -0.152 61.998 62.100 0.085 0.000 1.123 70 T CB 0.441 69.365 68.868 0.093 0.000 0.902 70 T HN 0.342 nan 8.240 nan 0.000 0.528 71 M N 2.323 121.897 119.600 -0.044 0.000 2.545 71 M HA 0.255 4.735 4.480 -0.000 0.000 0.264 71 M C 0.663 176.927 176.300 -0.060 0.000 1.155 71 M CA 0.549 55.810 55.300 -0.065 0.000 1.162 71 M CB -0.731 31.800 32.600 -0.116 0.000 1.330 71 M HN 0.556 nan 8.290 nan 0.000 0.479 72 N N -0.246 118.405 118.700 -0.081 0.000 2.493 72 N HA 0.137 4.877 4.740 -0.000 0.000 0.279 72 N C -0.359 175.181 175.510 0.049 0.000 1.082 72 N CA 0.032 53.069 53.050 -0.022 0.000 0.963 72 N CB 1.636 40.090 38.487 -0.056 0.000 1.627 72 N HN -0.231 nan 8.380 nan 0.000 0.499 73 E N 1.511 121.779 120.200 0.113 0.000 2.482 73 E HA 0.239 4.589 4.350 -0.000 0.000 0.196 73 E C 0.721 177.478 176.600 0.262 0.000 1.047 73 E CA 0.970 57.462 56.400 0.152 0.000 0.869 73 E CB -0.063 29.699 29.700 0.104 0.000 0.836 73 E HN 0.806 nan 8.360 nan 0.000 0.520 74 G N 1.099 110.114 108.800 0.360 0.000 2.795 74 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.664 74 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.664 74 G C -0.707 174.311 174.900 0.196 0.000 1.381 74 G CA -0.290 45.065 45.100 0.425 0.000 0.853 74 G HN 0.258 nan 8.290 nan 0.000 0.545 75 D N -2.554 117.901 120.400 0.091 0.000 2.714 75 D HA 0.557 5.197 4.640 -0.000 0.000 0.278 75 D C 0.919 177.230 176.300 0.019 0.000 1.102 75 D CA -0.226 53.806 54.000 0.054 0.000 1.108 75 D CB 0.372 41.191 40.800 0.031 0.000 1.444 75 D HN 0.534 nan 8.370 nan 0.000 0.568 76 H N -0.314 118.714 119.070 -0.069 0.000 2.353 76 H HA 0.057 4.613 4.556 -0.000 0.000 0.300 76 H C 1.801 177.034 175.328 -0.159 0.000 1.090 76 H CA 1.884 57.870 56.048 -0.103 0.000 1.327 76 H CB 0.315 30.028 29.762 -0.081 0.000 1.383 76 H HN 0.208 nan 8.280 nan 0.000 0.508 77 R N -0.274 120.092 120.500 -0.223 0.000 2.080 77 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 77 R C 2.404 178.467 176.300 -0.394 0.000 1.137 77 R CA 1.590 57.501 56.100 -0.316 0.000 0.943 77 R CB -0.694 29.476 30.300 -0.217 0.000 0.846 77 R HN 0.270 nan 8.270 nan 0.000 0.431 78 V N 0.983 120.660 119.914 -0.395 0.000 2.295 78 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 78 V C 2.580 178.396 176.094 -0.464 0.000 1.049 78 V CA 2.006 63.984 62.300 -0.536 0.000 1.024 78 V CB -0.632 30.751 31.823 -0.734 0.000 0.648 78 V HN 0.353 nan 8.190 nan 0.000 0.447 79 R N 0.138 120.397 120.500 -0.402 0.000 2.103 79 R HA -0.283 4.057 4.340 -0.000 0.000 0.242 79 R C 2.277 178.226 176.300 -0.585 0.000 1.142 79 R CA 2.372 58.173 56.100 -0.498 0.000 0.960 79 R CB -0.243 29.855 30.300 -0.337 0.000 0.858 79 R HN 0.600 nan 8.270 nan 0.000 0.439 80 E N 0.132 120.012 120.200 -0.533 0.000 2.107 80 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 80 E C 1.684 178.028 176.600 -0.426 0.000 0.982 80 E CA 1.409 57.494 56.400 -0.524 0.000 0.809 80 E CB 0.190 29.548 29.700 -0.570 0.000 0.756 80 E HN 0.281 nan 8.360 nan 0.000 0.459 81 K N -0.333 119.857 120.400 -0.349 0.000 2.026 81 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 81 K C 1.837 178.359 176.600 -0.130 0.000 1.048 81 K CA 1.110 57.269 56.287 -0.213 0.000 0.929 81 K CB -0.108 32.264 32.500 -0.215 0.000 0.713 81 K HN 0.096 nan 8.250 nan 0.000 0.439 82 L N 0.712 121.842 121.223 -0.154 0.000 2.083 82 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 82 L C 2.141 178.990 176.870 -0.036 0.000 1.083 82 L CA 1.653 56.465 54.840 -0.045 0.000 0.752 82 L CB -0.630 41.467 42.059 0.064 0.000 0.899 82 L HN 0.299 nan 8.230 nan 0.000 0.433 83 M N -1.967 117.505 119.600 -0.214 0.000 2.296 83 M HA -0.184 4.296 4.480 -0.000 0.000 0.265 83 M C 1.485 177.865 176.300 0.133 0.000 1.064 83 M CA 1.352 56.606 55.300 -0.076 0.000 1.109 83 M CB -0.225 32.237 32.600 -0.230 0.000 1.396 83 M HN 0.347 nan 8.290 nan 0.000 0.430 84 H N -0.998 118.013 119.070 -0.097 0.000 2.549 84 H HA 0.171 4.727 4.556 -0.000 0.000 0.279 84 H C 1.847 177.105 175.328 -0.117 0.000 1.018 84 H CA -0.398 55.603 56.048 -0.078 0.000 1.175 84 H CB 0.718 30.430 29.762 -0.082 0.000 1.485 84 H HN 0.304 nan 8.280 nan 0.000 0.543 85 L N 0.055 121.215 121.223 -0.104 0.000 1.976 85 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 85 L C 0.219 176.764 176.870 -0.542 0.000 1.071 85 L CA 1.689 56.258 54.840 -0.451 0.000 0.746 85 L CB 0.003 41.626 42.059 -0.725 0.000 0.890 85 L HN 0.129 nan 8.230 nan 0.000 0.432 86 F N 0.000 119.983 119.950 0.056 0.000 2.286 86 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 86 F CA 0.000 58.018 58.000 0.030 0.000 1.383 86 F CB 0.000 39.016 39.000 0.026 0.000 1.145 86 F HN 0.000 nan 8.300 nan 0.000 0.574