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 3c0d_1_D DATA FIRST_RESID 4 DATA SEQUENCE LTKVKLCQLD DLXPFIGATV LIEGERVALF YIPDSGVYAV QDWDPIGKAY DATA SEQUENCE VXSRGIVGDI NGEXCVASPL YKQHFSLKSG QCLEDEAHCL KTWRVTVDDN DATA SEQUENCE QVCYLA 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.862 176.870 -0.013 0.000 1.165 4 L CA 0.000 54.843 54.840 0.005 0.000 0.813 4 L CB 0.000 42.064 42.059 0.008 0.000 0.961 5 T N -0.168 114.366 114.554 -0.032 0.000 2.853 5 T HA 0.350 4.700 4.350 0.001 0.000 0.311 5 T C -0.991 173.641 174.700 -0.114 0.000 1.307 5 T CA -0.688 61.373 62.100 -0.065 0.000 1.019 5 T CB 3.019 71.843 68.868 -0.073 0.000 1.264 5 T HN -0.112 nan 8.240 nan 0.000 0.497 6 K N 1.661 121.990 120.400 -0.118 0.000 2.213 6 K HA 0.698 5.019 4.320 0.001 0.000 0.270 6 K C -1.235 175.240 176.600 -0.209 0.000 1.002 6 K CA -0.630 55.570 56.287 -0.145 0.000 0.868 6 K CB 1.369 33.818 32.500 -0.085 0.000 1.093 6 K HN 0.277 nan 8.250 nan 0.000 0.454 7 V N 4.334 124.046 119.914 -0.337 0.000 2.482 7 V HA 0.206 4.326 4.120 0.001 0.000 0.295 7 V C -0.311 175.675 176.094 -0.180 0.000 1.026 7 V CA -1.186 60.908 62.300 -0.343 0.000 0.856 7 V CB 1.462 32.868 31.823 -0.694 0.000 1.001 7 V HN 0.717 nan 8.190 nan 0.000 0.424 8 K N 2.743 123.098 120.400 -0.075 0.000 2.561 8 K HA 0.049 4.370 4.320 0.001 0.000 0.280 8 K C 0.291 176.919 176.600 0.047 0.000 0.975 8 K CA 0.171 56.446 56.287 -0.019 0.000 1.024 8 K CB 0.625 33.112 32.500 -0.022 0.000 0.883 8 K HN 0.493 nan 8.250 nan 0.000 0.496 9 L N 2.552 123.803 121.223 0.047 0.000 2.713 9 L HA 0.193 4.534 4.340 0.001 0.000 0.223 9 L C -0.266 176.596 176.870 -0.012 0.000 1.040 9 L CA 0.701 55.576 54.840 0.058 0.000 0.894 9 L CB 0.858 42.972 42.059 0.092 0.000 1.361 9 L HN 1.003 nan 8.230 nan 0.000 0.490 10 C N -2.558 116.724 119.300 -0.030 0.000 3.037 10 C HA 0.493 4.954 4.460 0.001 0.000 0.335 10 C C -1.559 173.390 174.990 -0.068 0.000 1.333 10 C CA -1.034 57.951 59.018 -0.055 0.000 1.211 10 C CB 0.405 28.101 27.740 -0.073 0.000 1.377 10 C HN 0.213 nan 8.230 nan 0.000 0.451 11 Q N 1.185 120.939 119.800 -0.078 0.000 2.243 11 Q HA 0.383 4.723 4.340 0.001 0.000 0.252 11 Q C 0.776 176.697 176.000 -0.131 0.000 0.909 11 Q CA -0.529 55.219 55.803 -0.090 0.000 0.922 11 Q CB 1.560 30.253 28.738 -0.075 0.000 1.215 11 Q HN 0.885 nan 8.270 nan 0.000 0.427 12 L N 3.423 124.545 121.223 -0.168 0.000 2.043 12 L HA -0.225 4.116 4.340 0.001 0.000 0.212 12 L C 1.416 178.122 176.870 -0.274 0.000 1.075 12 L CA 2.344 57.016 54.840 -0.280 0.000 0.752 12 L CB -0.353 41.514 42.059 -0.320 0.000 0.891 12 L HN 0.753 nan 8.230 nan 0.000 0.432 13 D N -2.067 118.228 120.400 -0.175 0.000 2.403 13 D HA -0.187 4.454 4.640 0.001 0.000 0.227 13 D C 0.858 177.102 176.300 -0.094 0.000 0.995 13 D CA 0.749 54.675 54.000 -0.123 0.000 0.928 13 D CB -0.475 40.279 40.800 -0.077 0.000 0.887 13 D HN 0.451 nan 8.370 nan 0.000 0.529 14 D N 0.001 120.336 120.400 -0.110 0.000 2.354 14 D HA 0.166 4.807 4.640 0.001 0.000 0.209 14 D C 1.017 177.267 176.300 -0.083 0.000 1.015 14 D CA 0.042 53.992 54.000 -0.084 0.000 0.867 14 D CB 0.940 41.690 40.800 -0.083 0.000 0.933 14 D HN 0.312 nan 8.370 nan 0.000 0.520 18 F N -1.050 118.937 119.950 0.062 0.000 2.841 18 F HA -0.267 4.261 4.527 0.001 0.000 0.384 18 F C 0.521 176.448 175.800 0.211 0.000 0.622 18 F CA 0.741 58.824 58.000 0.138 0.000 1.044 18 F CB -1.716 37.324 39.000 0.067 0.000 1.571 18 F HN 0.249 nan 8.300 nan 0.000 0.296 19 I N 0.227 120.940 120.570 0.240 0.000 2.336 19 I HA 0.519 4.689 4.170 0.001 0.000 0.292 19 I C 1.063 177.121 176.117 -0.100 0.000 0.991 19 I CA -0.277 61.102 61.300 0.132 0.000 1.227 19 I CB 1.256 39.304 38.000 0.081 0.000 1.366 19 I HN 0.090 nan 8.210 nan 0.000 0.466 20 G N 4.385 112.983 108.800 -0.337 0.000 2.432 20 G HA2 0.612 4.573 3.960 0.001 0.000 0.257 20 G HA3 0.612 4.573 3.960 0.001 0.000 0.257 20 G C -0.595 174.024 174.900 -0.468 0.000 1.238 20 G CA -0.226 44.286 45.100 -0.980 0.000 0.838 20 G HN 0.766 nan 8.290 nan 0.000 0.547 21 A N 1.441 123.998 122.820 -0.438 0.000 2.413 21 A HA 0.896 5.217 4.320 0.001 0.000 0.307 21 A C 0.285 177.730 177.584 -0.230 0.000 1.087 21 A CA -0.481 51.408 52.037 -0.247 0.000 0.750 21 A CB 1.542 20.433 19.000 -0.183 0.000 1.296 21 A HN 1.192 nan 8.150 nan 0.000 0.423 22 T N -0.746 113.708 114.554 -0.167 0.000 2.902 22 T HA 0.738 5.088 4.350 0.001 0.000 0.283 22 T C -0.000 174.603 174.700 -0.161 0.000 1.009 22 T CA -0.109 61.897 62.100 -0.158 0.000 1.051 22 T CB 0.941 69.731 68.868 -0.129 0.000 0.999 22 T HN 1.907 nan 8.240 nan 0.000 0.474 23 V N -0.495 119.305 119.914 -0.190 0.000 3.216 23 V HA 0.701 4.822 4.120 0.001 0.000 0.302 23 V C -1.725 174.224 176.094 -0.240 0.000 1.286 23 V CA -1.383 60.801 62.300 -0.194 0.000 1.048 23 V CB 1.863 33.569 31.823 -0.195 0.000 1.081 23 V HN 0.739 nan 8.190 nan 0.000 0.442 24 L N 2.841 123.933 121.223 -0.218 0.000 2.298 24 L HA 0.603 4.944 4.340 0.001 0.000 0.284 24 L C -0.284 176.430 176.870 -0.260 0.000 1.013 24 L CA -0.543 54.159 54.840 -0.230 0.000 0.824 24 L CB 0.962 42.924 42.059 -0.163 0.000 1.221 24 L HN 0.641 nan 8.230 nan 0.000 0.418 25 I N 3.901 124.245 120.570 -0.377 0.000 2.310 25 I HA 0.172 4.342 4.170 0.001 0.000 0.287 25 I C 0.279 176.254 176.117 -0.237 0.000 1.073 25 I CA -0.429 60.595 61.300 -0.460 0.000 1.216 25 I CB 0.161 37.633 38.000 -0.880 0.000 1.415 25 I HN 0.657 nan 8.210 nan 0.000 0.480 26 E N 4.806 124.939 120.200 -0.111 0.000 2.210 26 E HA -0.279 4.072 4.350 0.001 0.000 0.201 26 E C 1.177 177.757 176.600 -0.033 0.000 1.339 26 E CA 0.504 56.889 56.400 -0.025 0.000 0.699 26 E CB -1.034 28.691 29.700 0.041 0.000 1.126 26 E HN 1.174 nan 8.360 nan 0.000 0.355 27 G N 0.303 109.066 108.800 -0.063 0.000 2.347 27 G HA2 -0.381 3.580 3.960 0.001 0.000 0.247 27 G HA3 -0.381 3.580 3.960 0.001 0.000 0.247 27 G C 0.157 175.012 174.900 -0.074 0.000 1.037 27 G CA 0.637 45.701 45.100 -0.060 0.000 0.622 27 G HN 0.431 nan 8.290 nan 0.000 0.521 28 E N 0.696 120.855 120.200 -0.069 0.000 2.313 28 E HA 0.410 4.761 4.350 0.001 0.000 0.276 28 E C 0.439 176.942 176.600 -0.163 0.000 1.031 28 E CA -0.640 55.731 56.400 -0.048 0.000 0.857 28 E CB 0.870 30.628 29.700 0.096 0.000 1.040 28 E HN 0.301 nan 8.360 nan 0.000 0.408 29 R N 2.505 122.937 120.500 -0.114 0.000 2.288 29 R HA 0.165 4.505 4.340 0.001 0.000 0.330 29 R C -0.892 175.314 176.300 -0.157 0.000 1.069 29 R CA -0.098 55.899 56.100 -0.171 0.000 0.941 29 R CB 0.174 30.345 30.300 -0.214 0.000 0.998 29 R HN 0.223 nan 8.270 nan 0.000 0.452 30 V N 2.384 122.117 119.914 -0.301 0.000 3.019 30 V HA 0.802 4.923 4.120 0.001 0.000 0.317 30 V C -0.516 175.461 176.094 -0.196 0.000 1.094 30 V CA -1.025 61.055 62.300 -0.367 0.000 1.000 30 V CB 2.044 33.405 31.823 -0.769 0.000 1.060 30 V HN 0.812 nan 8.190 nan 0.000 0.443 31 A N 2.824 125.586 122.820 -0.097 0.000 2.457 31 A HA 0.754 5.074 4.320 0.001 0.000 0.283 31 A C -0.989 176.565 177.584 -0.050 0.000 1.166 31 A CA -0.430 51.557 52.037 -0.083 0.000 0.740 31 A CB 0.526 19.544 19.000 0.031 0.000 1.181 31 A HN 0.730 nan 8.150 nan 0.000 0.446 32 L N 1.540 122.660 121.223 -0.172 0.000 2.371 32 L HA 0.514 4.854 4.340 0.001 0.000 0.272 32 L C -0.923 175.798 176.870 -0.247 0.000 1.124 32 L CA -0.034 54.758 54.840 -0.080 0.000 0.816 32 L CB 0.646 42.650 42.059 -0.093 0.000 1.129 32 L HN 0.648 nan 8.230 nan 0.000 0.448 33 F N 1.796 121.795 119.950 0.083 0.000 2.577 33 F HA 0.221 4.749 4.527 0.001 0.000 0.344 33 F C -0.319 175.520 175.800 0.065 0.000 1.145 33 F CA -0.606 57.450 58.000 0.093 0.000 0.996 33 F CB 1.069 40.160 39.000 0.150 0.000 1.248 33 F HN 0.245 nan 8.300 nan 0.000 0.447 34 Y N 5.667 125.959 120.300 -0.014 0.000 2.486 34 Y HA 0.411 4.962 4.550 0.001 0.000 0.348 34 Y C -0.573 175.156 175.900 -0.284 0.000 1.000 34 Y CA -1.343 56.670 58.100 -0.145 0.000 1.253 34 Y CB 0.222 38.593 38.460 -0.147 0.000 1.140 34 Y HN 0.297 nan 8.280 nan 0.000 0.526 35 I N 11.047 131.344 120.570 -0.456 0.000 2.361 35 I HA 0.185 4.356 4.170 0.001 0.000 0.282 35 I C -1.582 174.089 176.117 -0.742 0.000 1.075 35 I CA -2.290 58.605 61.300 -0.676 0.000 1.205 35 I CB 0.797 38.712 38.000 -0.141 0.000 1.406 35 I HN 0.474 nan 8.210 nan 0.000 0.481 36 P HA -0.277 nan 4.420 nan 0.000 0.218 36 P C 0.666 177.810 177.300 -0.261 0.000 1.018 36 P CA 1.945 64.552 63.100 -0.820 0.000 1.016 36 P CB 0.077 31.479 31.700 -0.496 0.000 0.748 37 D N -2.389 117.929 120.400 -0.136 0.000 2.352 37 D HA 0.066 4.707 4.640 0.001 0.000 0.236 37 D C 0.589 176.887 176.300 -0.003 0.000 1.148 37 D CA 0.330 54.314 54.000 -0.028 0.000 0.844 37 D CB -0.541 40.265 40.800 0.010 0.000 0.933 37 D HN 0.119 nan 8.370 nan 0.000 0.507 38 S N -1.313 114.367 115.700 -0.034 0.000 2.679 38 S HA 0.559 5.030 4.470 0.001 0.000 0.258 38 S C 0.784 175.335 174.600 -0.080 0.000 1.068 38 S CA -0.140 58.067 58.200 0.013 0.000 1.115 38 S CB 1.523 64.800 63.200 0.129 0.000 1.078 38 S HN 0.714 nan 8.310 nan 0.000 0.603 39 G N 1.515 110.241 108.800 -0.124 0.000 2.525 39 G HA2 -0.011 3.949 3.960 0.001 0.000 0.685 39 G HA3 -0.011 3.949 3.960 0.001 0.000 0.685 39 G C -0.758 173.944 174.900 -0.330 0.000 1.290 39 G CA -0.597 44.408 45.100 -0.158 0.000 0.915 39 G HN 1.004 nan 8.290 nan 0.000 0.548 40 V N -2.116 117.646 119.914 -0.253 0.000 2.472 40 V HA 0.820 4.940 4.120 0.001 0.000 0.290 40 V C -0.358 175.547 176.094 -0.315 0.000 1.037 40 V CA -1.315 60.861 62.300 -0.207 0.000 0.908 40 V CB 1.194 32.992 31.823 -0.043 0.000 0.985 40 V HN 0.966 nan 8.190 nan 0.000 0.454 41 Y N 2.558 122.970 120.300 0.187 0.000 2.361 41 Y HA 0.793 5.343 4.550 0.001 0.000 0.332 41 Y C 0.558 176.601 175.900 0.238 0.000 1.101 41 Y CA -0.517 57.700 58.100 0.195 0.000 1.137 41 Y CB 1.905 40.466 38.460 0.169 0.000 1.207 41 Y HN 1.018 nan 8.280 nan 0.000 0.463 42 A N 2.899 125.961 122.820 0.404 0.000 2.303 42 A HA 0.834 5.155 4.320 0.001 0.000 0.320 42 A C -1.237 176.620 177.584 0.456 0.000 1.192 42 A CA -0.593 51.646 52.037 0.337 0.000 0.821 42 A CB 0.668 19.839 19.000 0.284 0.000 1.188 42 A HN 0.551 nan 8.150 nan 0.000 0.492 43 V N 2.728 122.875 119.914 0.388 0.000 3.049 43 V HA 0.352 4.473 4.120 0.001 0.000 0.309 43 V C -0.159 176.153 176.094 0.362 0.000 1.148 43 V CA -0.841 61.711 62.300 0.420 0.000 0.990 43 V CB 2.236 34.228 31.823 0.282 0.000 1.039 43 V HN 1.102 nan 8.190 nan 0.000 0.430 44 Q N 0.812 120.902 119.800 0.483 0.000 2.361 44 Q HA 0.095 4.435 4.340 0.001 0.000 0.276 44 Q C 0.017 176.153 176.000 0.227 0.000 1.022 44 Q CA 0.118 56.141 55.803 0.366 0.000 0.898 44 Q CB 0.708 29.696 28.738 0.417 0.000 1.246 44 Q HN 0.713 nan 8.270 nan 0.000 0.410 45 D N 2.149 122.683 120.400 0.223 0.000 2.347 45 D HA -0.043 4.598 4.640 0.001 0.000 0.213 45 D C -0.704 175.780 176.300 0.306 0.000 0.985 45 D CA -0.055 54.078 54.000 0.221 0.000 0.879 45 D CB 0.263 41.164 40.800 0.169 0.000 0.919 45 D HN 0.624 nan 8.370 nan 0.000 0.526 46 W N 2.101 123.498 121.300 0.163 0.000 2.437 46 W HA 0.214 4.875 4.660 0.001 0.000 0.312 46 W C -0.530 175.936 176.519 -0.088 0.000 1.242 46 W CA -0.662 56.691 57.345 0.013 0.000 1.340 46 W CB 0.377 29.835 29.460 -0.004 0.000 1.327 46 W HN -0.096 nan 8.180 nan 0.000 0.476 47 D N 9.332 129.379 120.400 -0.589 0.000 2.359 47 D HA 0.043 4.683 4.640 0.001 0.000 0.250 47 D C -1.000 174.916 176.300 -0.641 0.000 1.264 47 D CA -2.083 51.593 54.000 -0.540 0.000 0.911 47 D CB 1.213 41.750 40.800 -0.439 0.000 1.056 47 D HN 0.189 nan 8.370 nan 0.000 0.499 48 P HA -0.148 nan 4.420 nan 0.000 0.221 48 P C 1.435 178.635 177.300 -0.167 0.000 1.145 48 P CA 0.908 63.974 63.100 -0.057 0.000 0.795 48 P CB 0.441 32.233 31.700 0.153 0.000 0.775 49 I N -0.641 119.813 120.570 -0.194 0.000 2.494 49 I HA 0.025 4.195 4.170 0.001 0.000 0.250 49 I C 2.608 178.712 176.117 -0.022 0.000 1.112 49 I CA 1.411 62.600 61.300 -0.186 0.000 1.438 49 I CB -0.841 37.116 38.000 -0.072 0.000 1.111 49 I HN -0.046 nan 8.210 nan 0.000 0.431 50 G N -0.301 108.439 108.800 -0.100 0.000 2.683 50 G HA2 -0.053 3.907 3.960 0.001 0.000 0.213 50 G HA3 -0.053 3.907 3.960 0.001 0.000 0.213 50 G C 0.478 175.192 174.900 -0.310 0.000 1.142 50 G CA -0.051 44.958 45.100 -0.151 0.000 0.793 50 G HN 0.150 nan 8.290 nan 0.000 0.534 51 K N -0.886 119.163 120.400 -0.584 0.000 3.353 51 K HA -0.065 4.255 4.320 0.001 0.000 0.272 51 K C -0.143 175.688 176.600 -1.281 0.000 1.071 51 K CA 0.843 56.585 56.287 -0.909 0.000 0.789 51 K CB -2.373 30.005 32.500 -0.203 0.000 1.325 51 K HN 1.141 nan 8.250 nan 0.000 0.464 52 A N 0.294 122.145 122.820 -1.616 0.000 2.605 52 A HA 0.601 4.922 4.320 0.001 0.000 0.294 52 A C -1.335 175.865 177.584 -0.640 0.000 1.062 52 A CA -0.932 50.545 52.037 -0.933 0.000 0.682 52 A CB 0.681 19.427 19.000 -0.424 0.000 1.278 52 A HN 0.159 nan 8.150 nan 0.000 0.410 53 Y N 0.988 121.289 120.300 0.002 0.000 2.530 53 Y HA 0.442 4.992 4.550 0.001 0.000 0.340 53 Y C 0.644 176.533 175.900 -0.017 0.000 1.247 53 Y CA 0.304 58.458 58.100 0.091 0.000 1.727 53 Y CB 0.269 38.827 38.460 0.163 0.000 1.613 53 Y HN 0.603 nan 8.280 nan 0.000 0.464 57 R N 2.115 122.676 120.500 0.102 0.000 2.362 57 R HA 0.425 4.766 4.340 0.001 0.000 0.227 57 R C 1.197 177.565 176.300 0.114 0.000 0.905 57 R CA 0.539 56.685 56.100 0.077 0.000 1.067 57 R CB -0.183 30.137 30.300 0.034 0.000 1.078 57 R HN 0.509 nan 8.270 nan 0.000 0.516 58 G N 0.898 109.806 108.800 0.180 0.000 2.667 58 G HA2 0.331 4.292 3.960 0.001 0.000 0.250 58 G HA3 0.331 4.292 3.960 0.001 0.000 0.250 58 G C -0.049 174.941 174.900 0.150 0.000 1.212 58 G CA -0.484 44.696 45.100 0.133 0.000 0.874 58 G HN 0.057 nan 8.290 nan 0.000 0.561 59 I N -0.077 120.529 120.570 0.060 0.000 2.392 59 I HA 0.323 4.494 4.170 0.001 0.000 0.295 59 I C 0.214 176.329 176.117 -0.003 0.000 0.985 59 I CA -0.853 60.476 61.300 0.048 0.000 1.221 59 I CB 1.922 39.928 38.000 0.009 0.000 1.366 59 I HN 0.302 nan 8.210 nan 0.000 0.467 60 V N 2.537 122.481 119.914 0.050 0.000 2.398 60 V HA 0.996 5.117 4.120 0.001 0.000 0.286 60 V C 0.014 176.111 176.094 0.006 0.000 1.026 60 V CA -0.128 62.182 62.300 0.016 0.000 0.868 60 V CB 0.840 32.745 31.823 0.136 0.000 0.982 60 V HN 0.877 nan 8.190 nan 0.000 0.443 61 G N 2.237 111.012 108.800 -0.041 0.000 2.725 61 G HA2 0.495 4.455 3.960 0.001 0.000 0.288 61 G HA3 0.495 4.455 3.960 0.001 0.000 0.288 61 G C -1.816 173.080 174.900 -0.007 0.000 1.399 61 G CA -0.642 44.439 45.100 -0.031 0.000 0.859 61 G HN 0.660 nan 8.290 nan 0.000 0.479 62 D N -0.278 120.125 120.400 0.006 0.000 2.225 62 D HA 0.530 5.170 4.640 0.001 0.000 0.248 62 D C -0.842 175.477 176.300 0.031 0.000 1.096 62 D CA 0.076 54.088 54.000 0.020 0.000 0.863 62 D CB 1.871 42.683 40.800 0.020 0.000 1.156 62 D HN 0.009 nan 8.370 nan 0.000 0.450 63 I N 3.662 124.253 120.570 0.035 0.000 2.503 63 I HA 0.121 4.291 4.170 0.001 0.000 0.282 63 I C 0.125 176.254 176.117 0.020 0.000 1.059 63 I CA -0.515 60.810 61.300 0.042 0.000 1.081 63 I CB 0.957 39.010 38.000 0.088 0.000 1.210 63 I HN 0.325 nan 8.210 nan 0.000 0.450 64 N N 5.358 124.066 118.700 0.012 0.000 2.667 64 N HA -0.232 4.509 4.740 0.001 0.000 0.263 64 N C 1.067 176.580 175.510 0.005 0.000 1.038 64 N CA 1.382 54.435 53.050 0.005 0.000 0.749 64 N CB -0.380 38.107 38.487 -0.001 0.000 0.892 64 N HN 1.172 nan 8.380 nan 0.000 0.546 65 G N -0.276 108.530 108.800 0.010 0.000 2.498 65 G HA2 -0.336 3.625 3.960 0.001 0.000 0.229 65 G HA3 -0.336 3.625 3.960 0.001 0.000 0.229 65 G C 0.213 175.118 174.900 0.009 0.000 1.156 65 G CA 0.795 45.902 45.100 0.011 0.000 0.680 65 G HN 0.602 nan 8.290 nan 0.000 0.512 69 V N 1.406 121.184 119.914 -0.227 0.000 2.547 69 V HA 0.867 4.987 4.120 0.001 0.000 0.299 69 V C 0.373 176.386 176.094 -0.134 0.000 1.040 69 V CA 0.555 62.699 62.300 -0.259 0.000 0.913 69 V CB 1.629 33.159 31.823 -0.489 0.000 0.992 69 V HN 2.040 nan 8.190 nan 0.000 0.449 70 A N 4.374 127.097 122.820 -0.162 0.000 2.287 70 A HA 0.656 4.977 4.320 0.001 0.000 0.317 70 A C 0.137 177.747 177.584 0.042 0.000 1.220 70 A CA -0.155 51.819 52.037 -0.106 0.000 0.835 70 A CB 1.135 19.940 19.000 -0.325 0.000 1.180 70 A HN 1.301 nan 8.150 nan 0.000 0.500 71 S N 3.128 118.918 115.700 0.151 0.000 2.575 71 S HA 0.150 4.620 4.470 0.001 0.000 0.295 71 S C -1.429 173.182 174.600 0.018 0.000 1.267 71 S CA -0.533 57.718 58.200 0.085 0.000 1.074 71 S CB 0.260 63.538 63.200 0.130 0.000 0.829 71 S HN 0.474 nan 8.310 nan 0.000 0.497 72 P HA 0.014 nan 4.420 nan 0.000 0.228 72 P C 0.811 178.051 177.300 -0.100 0.000 1.151 72 P CA 0.674 63.752 63.100 -0.037 0.000 0.770 72 P CB 0.147 31.828 31.700 -0.032 0.000 0.786 73 L N -2.321 118.785 121.223 -0.196 0.000 2.042 73 L HA -0.009 4.331 4.340 0.001 0.000 0.204 73 L C 1.255 177.893 176.870 -0.387 0.000 1.130 73 L CA 1.098 55.675 54.840 -0.439 0.000 0.779 73 L CB -0.753 40.854 42.059 -0.752 0.000 0.918 73 L HN -0.126 nan 8.230 nan 0.000 0.450 74 Y N 0.214 120.516 120.300 0.002 0.000 2.708 74 Y HA 0.185 4.735 4.550 0.001 0.000 0.287 74 Y C 0.382 176.298 175.900 0.026 0.000 1.145 74 Y CA -1.124 56.979 58.100 0.005 0.000 1.249 74 Y CB -0.352 38.100 38.460 -0.013 0.000 1.152 74 Y HN 0.103 nan 8.280 nan 0.000 0.532 75 K N -1.740 118.745 120.400 0.142 0.000 3.274 75 K HA -0.268 4.053 4.320 0.001 0.000 0.305 75 K C -0.128 176.599 176.600 0.212 0.000 1.225 75 K CA 0.567 56.948 56.287 0.157 0.000 0.904 75 K CB -1.660 30.917 32.500 0.129 0.000 1.227 75 K HN 0.481 nan 8.250 nan 0.000 0.453 76 Q N 0.512 120.411 119.800 0.165 0.000 2.524 76 Q HA 0.157 4.497 4.340 0.001 0.000 0.246 76 Q C 0.219 176.331 176.000 0.188 0.000 1.063 76 Q CA 0.723 56.562 55.803 0.060 0.000 0.945 76 Q CB 0.315 28.986 28.738 -0.110 0.000 1.292 76 Q HN 0.258 nan 8.270 nan 0.000 0.518 77 H N 0.878 119.803 119.070 -0.241 0.000 2.638 77 H HA 0.308 4.865 4.556 0.001 0.000 0.317 77 H C -0.960 174.205 175.328 -0.270 0.000 1.006 77 H CA -0.515 55.441 56.048 -0.153 0.000 1.222 77 H CB 0.534 30.239 29.762 -0.095 0.000 1.419 77 H HN 0.413 nan 8.280 nan 0.000 0.489 78 F N 1.414 121.380 119.950 0.026 0.000 2.421 78 F HA 0.145 4.673 4.527 0.001 0.000 0.337 78 F C 0.932 176.696 175.800 -0.059 0.000 1.105 78 F CA -0.683 57.315 58.000 -0.004 0.000 1.049 78 F CB 1.669 40.663 39.000 -0.011 0.000 1.139 78 F HN 0.345 nan 8.300 nan 0.000 0.479 79 S N 4.262 120.029 115.700 0.110 0.000 2.565 79 S HA 0.548 5.019 4.470 0.001 0.000 0.274 79 S C -0.471 174.097 174.600 -0.052 0.000 1.309 79 S CA -0.817 57.381 58.200 -0.004 0.000 1.043 79 S CB 0.266 63.456 63.200 -0.018 0.000 0.939 79 S HN 0.545 nan 8.310 nan 0.000 0.504 80 L N 3.762 124.871 121.223 -0.191 0.000 2.418 80 L HA 0.436 4.777 4.340 0.001 0.000 0.265 80 L C 0.889 177.536 176.870 -0.373 0.000 1.143 80 L CA -0.839 53.820 54.840 -0.301 0.000 0.809 80 L CB 0.229 41.982 42.059 -0.511 0.000 1.124 80 L HN 0.800 nan 8.230 nan 0.000 0.456 81 K N 1.359 121.633 120.400 -0.211 0.000 3.419 81 K HA -0.228 4.092 4.320 0.001 0.000 0.272 81 K C 0.125 176.692 176.600 -0.055 0.000 0.973 81 K CA 0.912 57.153 56.287 -0.077 0.000 0.749 81 K CB -0.894 31.522 32.500 -0.141 0.000 1.403 81 K HN 1.018 nan 8.250 nan 0.000 0.456 82 S N -2.680 113.011 115.700 -0.015 0.000 6.009 82 S HA 0.100 4.571 4.470 0.001 0.000 0.104 82 S C 1.136 175.759 174.600 0.039 0.000 1.171 82 S CA 1.090 59.292 58.200 0.003 0.000 1.364 82 S CB -0.700 62.492 63.200 -0.012 0.000 1.747 82 S HN 1.328 nan 8.310 nan 0.000 0.498 83 G N 1.294 110.133 108.800 0.065 0.000 2.234 83 G HA2 -0.289 3.672 3.960 0.001 0.000 0.260 83 G HA3 -0.289 3.672 3.960 0.001 0.000 0.260 83 G C -0.016 175.026 174.900 0.236 0.000 0.987 83 G CA 0.983 46.167 45.100 0.140 0.000 0.625 83 G HN 1.010 nan 8.290 nan 0.000 0.532 84 Q N 0.794 120.678 119.800 0.140 0.000 2.349 84 Q HA 0.453 4.794 4.340 0.001 0.000 0.287 84 Q C 0.895 176.949 176.000 0.091 0.000 1.044 84 Q CA 0.269 56.142 55.803 0.116 0.000 0.918 84 Q CB 0.403 29.169 28.738 0.046 0.000 1.242 84 Q HN 0.607 nan 8.270 nan 0.000 0.405 85 C N 3.415 122.721 119.300 0.011 0.000 2.500 85 C HA 0.526 4.987 4.460 0.001 0.000 0.367 85 C C -0.426 174.456 174.990 -0.179 0.000 1.283 85 C CA -0.596 58.263 59.018 -0.264 0.000 2.456 85 C CB -0.132 27.429 27.740 -0.300 0.000 2.457 85 C HN 0.789 nan 8.230 nan 0.000 0.632 86 L N 3.617 124.699 121.223 -0.234 0.000 2.581 86 L HA 0.420 4.760 4.340 0.001 0.000 0.241 86 L C 0.289 177.070 176.870 -0.150 0.000 1.265 86 L CA 0.740 55.496 54.840 -0.140 0.000 0.954 86 L CB 0.253 42.254 42.059 -0.096 0.000 1.269 86 L HN 0.911 nan 8.230 nan 0.000 0.475 87 E N -0.618 119.511 120.200 -0.119 0.000 1.213 87 E HA 0.016 4.367 4.350 0.001 0.000 0.201 87 E C -0.993 175.576 176.600 -0.052 0.000 0.861 87 E CA 0.275 56.621 56.400 -0.090 0.000 0.901 87 E CB 0.072 29.711 29.700 -0.103 0.000 4.650 87 E HN 0.282 nan 8.360 nan 0.000 0.603 88 D N 0.637 121.009 120.400 -0.047 0.000 2.863 88 D HA 0.139 4.780 4.640 0.001 0.000 0.245 88 D C 0.093 176.377 176.300 -0.027 0.000 1.211 88 D CA -0.372 53.620 54.000 -0.012 0.000 0.888 88 D CB 1.972 42.819 40.800 0.078 0.000 1.483 88 D HN -0.004 nan 8.370 nan 0.000 0.533 89 E N 1.660 121.836 120.200 -0.039 0.000 2.153 89 E HA -0.073 4.278 4.350 0.001 0.000 0.194 89 E C 0.615 177.188 176.600 -0.046 0.000 0.988 89 E CA 0.837 57.215 56.400 -0.037 0.000 0.811 89 E CB 0.232 29.909 29.700 -0.039 0.000 0.746 89 E HN 0.576 nan 8.360 nan 0.000 0.466 90 A N -0.367 122.393 122.820 -0.099 0.000 2.249 90 A HA 0.391 4.712 4.320 0.001 0.000 0.281 90 A C -0.733 176.782 177.584 -0.115 0.000 1.127 90 A CA -0.053 51.867 52.037 -0.196 0.000 0.833 90 A CB 0.113 18.866 19.000 -0.413 0.000 1.140 90 A HN 0.458 nan 8.150 nan 0.000 0.502 91 H N -2.475 116.654 119.070 0.099 0.000 3.532 91 H HA -0.142 4.415 4.556 0.001 0.000 0.306 91 H C -0.461 175.008 175.328 0.236 0.000 0.851 91 H CA 0.619 56.774 56.048 0.180 0.000 0.926 91 H CB -1.500 28.387 29.762 0.209 0.000 1.479 91 H HN 1.118 nan 8.280 nan 0.000 0.332 92 C N 5.707 125.204 119.300 0.328 0.000 2.686 92 C HA 0.592 5.052 4.460 0.001 0.000 0.318 92 C C -0.039 175.078 174.990 0.211 0.000 1.160 92 C CA -0.896 58.289 59.018 0.278 0.000 1.396 92 C CB 0.733 28.562 27.740 0.149 0.000 1.924 92 C HN 0.651 nan 8.230 nan 0.000 0.471 93 L N 5.057 126.388 121.223 0.181 0.000 2.367 93 L HA 0.342 4.682 4.340 0.001 0.000 0.275 93 L C 0.596 177.503 176.870 0.062 0.000 1.129 93 L CA 0.025 54.906 54.840 0.067 0.000 0.839 93 L CB 0.517 42.551 42.059 -0.041 0.000 1.133 93 L HN 0.702 nan 8.230 nan 0.000 0.453 94 K N 2.311 122.734 120.400 0.038 0.000 2.436 94 K HA 0.158 4.478 4.320 0.001 0.000 0.275 94 K C -0.151 176.350 176.600 -0.164 0.000 0.999 94 K CA -0.097 56.098 56.287 -0.153 0.000 0.980 94 K CB 0.653 32.992 32.500 -0.269 0.000 0.919 94 K HN 0.759 nan 8.250 nan 0.000 0.484 95 T N 0.391 114.757 114.554 -0.313 0.000 2.916 95 T HA 0.491 4.842 4.350 0.001 0.000 0.292 95 T C -0.896 173.676 174.700 -0.213 0.000 1.055 95 T CA -1.010 61.073 62.100 -0.029 0.000 1.009 95 T CB 0.787 69.699 68.868 0.075 0.000 1.118 95 T HN 0.578 nan 8.240 nan 0.000 0.497 96 W N 0.901 122.250 121.300 0.082 0.000 2.736 96 W HA 0.519 5.180 4.660 0.001 0.000 0.335 96 W C -0.006 176.586 176.519 0.121 0.000 1.059 96 W CA -0.952 56.444 57.345 0.084 0.000 1.226 96 W CB 2.389 31.869 29.460 0.035 0.000 1.416 96 W HN 0.600 nan 8.180 nan 0.000 0.505 97 R N 1.863 122.543 120.500 0.301 0.000 2.267 97 R HA 0.366 4.706 4.340 0.001 0.000 0.319 97 R C -0.867 175.583 176.300 0.250 0.000 1.067 97 R CA 0.055 56.294 56.100 0.231 0.000 0.936 97 R CB 0.158 30.554 30.300 0.159 0.000 1.006 97 R HN 0.215 nan 8.270 nan 0.000 0.452 98 V N 3.299 123.335 119.914 0.203 0.000 2.732 98 V HA 0.616 4.736 4.120 0.001 0.000 0.310 98 V C -0.034 176.111 176.094 0.085 0.000 1.053 98 V CA -0.775 61.617 62.300 0.153 0.000 0.957 98 V CB 2.125 34.019 31.823 0.117 0.000 1.018 98 V HN 0.831 nan 8.190 nan 0.000 0.452 99 T N 2.150 116.737 114.554 0.056 0.000 2.893 99 T HA 0.678 5.029 4.350 0.001 0.000 0.293 99 T C -0.740 173.957 174.700 -0.005 0.000 1.027 99 T CA -0.466 61.647 62.100 0.022 0.000 0.988 99 T CB 1.957 70.835 68.868 0.016 0.000 1.043 99 T HN 0.433 nan 8.240 nan 0.000 0.461 100 V N 2.424 122.328 119.914 -0.017 0.000 2.680 100 V HA 0.521 4.641 4.120 0.001 0.000 0.309 100 V C -0.436 175.641 176.094 -0.028 0.000 1.052 100 V CA -0.547 61.731 62.300 -0.037 0.000 0.908 100 V CB 2.226 34.017 31.823 -0.054 0.000 1.001 100 V HN 0.876 nan 8.190 nan 0.000 0.431 101 D N 0.690 121.069 120.400 -0.036 0.000 3.221 101 D HA 0.119 4.759 4.640 0.001 0.000 0.207 101 D C 1.186 177.468 176.300 -0.030 0.000 1.292 101 D CA -0.037 53.947 54.000 -0.027 0.000 1.410 101 D CB -0.013 40.770 40.800 -0.027 0.000 0.956 101 D HN 0.577 nan 8.370 nan 0.000 0.177 102 D N 0.027 120.407 120.400 -0.033 0.000 2.087 102 D HA -0.089 4.552 4.640 0.001 0.000 0.201 102 D C 0.586 176.857 176.300 -0.047 0.000 0.980 102 D CA 1.177 55.158 54.000 -0.032 0.000 0.849 102 D CB 0.221 41.003 40.800 -0.030 0.000 1.001 102 D HN 0.350 nan 8.370 nan 0.000 0.452 103 N N -0.078 118.586 118.700 -0.059 0.000 2.228 103 N HA -0.050 4.691 4.740 0.001 0.000 0.237 103 N C -0.956 174.501 175.510 -0.088 0.000 1.382 103 N CA -0.253 52.744 53.050 -0.088 0.000 0.787 103 N CB -0.092 38.345 38.487 -0.084 0.000 1.320 103 N HN -0.004 nan 8.380 nan 0.000 0.507 104 Q N 1.561 121.320 119.800 -0.069 0.000 2.368 104 Q HA 0.435 4.776 4.340 0.001 0.000 0.256 104 Q C -1.228 174.736 176.000 -0.060 0.000 0.980 104 Q CA -0.498 55.269 55.803 -0.060 0.000 0.887 104 Q CB 1.298 30.009 28.738 -0.046 0.000 1.221 104 Q HN 0.123 nan 8.270 nan 0.000 0.458 105 V N 4.321 124.198 119.914 -0.063 0.000 2.465 105 V HA 0.584 4.704 4.120 0.001 0.000 0.279 105 V C -0.252 175.835 176.094 -0.012 0.000 1.045 105 V CA -0.616 61.655 62.300 -0.048 0.000 0.938 105 V CB 0.941 32.724 31.823 -0.068 0.000 0.986 105 V HN 0.935 nan 8.190 nan 0.000 0.467 106 C N 4.167 123.473 119.300 0.009 0.000 2.994 106 C HA 0.713 5.174 4.460 0.001 0.000 0.305 106 C C -0.492 174.554 174.990 0.093 0.000 1.251 106 C CA -1.215 57.815 59.018 0.020 0.000 1.478 106 C CB 1.503 29.212 27.740 -0.053 0.000 1.922 106 C HN 0.905 nan 8.230 nan 0.000 0.472 107 Y N -0.306 120.009 120.300 0.025 0.000 2.519 107 Y HA 0.850 5.401 4.550 0.001 0.000 0.324 107 Y C -0.755 175.192 175.900 0.079 0.000 1.214 107 Y CA -1.621 56.524 58.100 0.075 0.000 1.260 107 Y CB 0.394 38.917 38.460 0.105 0.000 1.311 107 Y HN 0.516 nan 8.280 nan 0.000 0.505 108 L N 3.321 124.667 121.223 0.205 0.000 2.272 108 L HA 0.625 4.966 4.340 0.001 0.000 0.284 108 L C 0.421 177.371 176.870 0.132 0.000 1.045 108 L CA -0.829 54.053 54.840 0.070 0.000 0.842 108 L CB 0.528 42.640 42.059 0.089 0.000 1.224 108 L HN 0.964 nan 8.230 nan 0.000 0.430 109 A N 0.000 122.815 122.820 -0.009 0.000 2.254 109 A HA 0.000 4.321 4.320 0.001 0.000 0.244 109 A CA 0.000 52.092 52.037 0.092 0.000 0.836 109 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486