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 2wg8_1_C DATA FIRST_RESID 15 DATA SEQUENCE QGcSRTcESQ FcTIAPLLRY GKYcGILYSG cPGERPcDAL DAccMVHDHc DATA SEQUENCE VDTHNDDYLN TMcNENLLSc IDRVSGATFP GNKcNVGQTA SVIRGVIETA DATA SEQUENCE VFAGKIL 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 176.001 176.000 0.002 0.000 1.003 15 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 15 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 16 G N 1.687 110.490 108.800 0.004 0.000 2.390 16 G HA2 0.393 4.353 3.960 0.000 0.000 0.270 16 G HA3 0.393 4.353 3.960 0.000 0.000 0.270 16 G C 0.634 175.511 174.900 -0.039 0.000 1.211 16 G CA -0.168 44.923 45.100 -0.015 0.000 0.842 16 G HN 0.336 nan 8.290 nan 0.000 0.519 17 c N 1.441 119.994 118.600 -0.078 0.000 2.741 17 c HA 0.599 5.169 4.570 0.000 0.000 0.403 17 c C 1.124 175.110 174.090 -0.174 0.000 1.282 17 c CA -0.804 55.429 56.329 -0.159 0.000 2.053 17 c CB 0.443 42.863 42.510 -0.151 0.000 2.731 17 c HN 0.667 nan 8.230 nan 0.000 0.680 18 S N 0.454 115.968 115.700 -0.310 0.000 2.541 18 S HA 0.521 4.991 4.470 0.000 0.000 0.283 18 S C 0.617 175.083 174.600 -0.224 0.000 1.196 18 S CA -0.733 57.320 58.200 -0.245 0.000 1.062 18 S CB 0.392 63.385 63.200 -0.345 0.000 1.009 18 S HN 0.842 nan 8.310 nan 0.000 0.502 19 R N 1.743 122.168 120.500 -0.124 0.000 2.596 19 R HA 0.181 4.521 4.340 0.000 0.000 0.369 19 R C -0.393 175.856 176.300 -0.085 0.000 1.042 19 R CA -0.080 55.958 56.100 -0.104 0.000 1.120 19 R CB 0.732 30.991 30.300 -0.068 0.000 1.353 19 R HN 0.732 nan 8.270 nan 0.000 0.564 20 T N -2.578 111.927 114.554 -0.080 0.000 2.912 20 T HA 0.324 4.674 4.350 0.000 0.000 0.299 20 T C -0.002 174.627 174.700 -0.119 0.000 1.052 20 T CA -0.689 61.364 62.100 -0.079 0.000 0.996 20 T CB 1.672 70.518 68.868 -0.037 0.000 1.070 20 T HN 0.012 nan 8.240 nan 0.000 0.465 21 c N 4.022 122.477 118.600 -0.241 0.000 2.555 21 c HA 0.468 5.038 4.570 0.000 0.000 0.385 21 c C 0.769 174.669 174.090 -0.316 0.000 1.296 21 c CA -0.535 55.485 56.329 -0.515 0.000 1.757 21 c CB -1.351 40.526 42.510 -1.055 0.000 2.445 21 c HN 0.766 nan 8.230 nan 0.000 0.571 22 E N 1.507 121.593 120.200 -0.191 0.000 2.232 22 E HA 0.557 4.907 4.350 0.000 0.000 0.264 22 E C -0.305 176.314 176.600 0.031 0.000 0.973 22 E CA -0.191 56.183 56.400 -0.045 0.000 0.849 22 E CB 1.777 31.441 29.700 -0.061 0.000 1.198 22 E HN 0.697 nan 8.360 nan 0.000 0.407 23 S N 0.306 116.038 115.700 0.054 0.000 2.708 23 S HA 0.309 4.779 4.470 0.000 0.000 0.141 23 S C -0.500 174.115 174.600 0.026 0.000 1.349 23 S CA -0.804 57.445 58.200 0.082 0.000 1.206 23 S CB 0.121 63.370 63.200 0.081 0.000 1.603 23 S HN 0.346 nan 8.310 nan 0.000 0.415 24 Q N 0.218 120.033 119.800 0.025 0.000 2.394 24 Q HA 0.714 5.054 4.340 0.000 0.000 0.273 24 Q C -0.902 175.135 176.000 0.062 0.000 1.089 24 Q CA -1.345 54.417 55.803 -0.068 0.000 0.812 24 Q CB 1.393 30.101 28.738 -0.050 0.000 1.353 24 Q HN 0.453 nan 8.270 nan 0.000 0.438 25 F N -0.540 119.416 119.950 0.011 0.000 3.067 25 F HA -0.350 4.177 4.527 0.000 0.000 0.279 25 F C 0.920 176.736 175.800 0.026 0.000 0.945 25 F CA -0.195 57.810 58.000 0.009 0.000 0.948 25 F CB -1.957 37.038 39.000 -0.008 0.000 0.898 25 F HN 0.684 nan 8.300 nan 0.000 0.746 26 c N -0.582 118.095 118.600 0.129 0.000 2.396 26 c HA -0.291 4.279 4.570 0.000 0.000 0.279 26 c C 2.446 176.591 174.090 0.091 0.000 1.229 26 c CA 2.051 58.452 56.329 0.120 0.000 1.801 26 c CB -1.237 41.323 42.510 0.083 0.000 2.050 26 c HN 0.828 nan 8.230 nan 0.000 0.491 27 T N -3.450 111.159 114.554 0.092 0.000 3.043 27 T HA 0.436 4.786 4.350 0.000 0.000 0.272 27 T C 0.127 174.870 174.700 0.071 0.000 0.990 27 T CA -0.048 62.090 62.100 0.062 0.000 0.897 27 T CB -0.256 68.638 68.868 0.044 0.000 1.111 27 T HN 0.384 nan 8.240 nan 0.000 0.529 28 I N 2.252 122.888 120.570 0.110 0.000 2.412 28 I HA 0.517 4.687 4.170 0.000 0.000 0.279 28 I C 1.661 177.806 176.117 0.047 0.000 1.063 28 I CA -0.888 60.459 61.300 0.079 0.000 1.193 28 I CB 1.069 39.131 38.000 0.103 0.000 1.370 28 I HN 0.168 nan 8.210 nan 0.000 0.479 29 A N 7.942 130.778 122.820 0.027 0.000 1.903 29 A HA -0.108 4.212 4.320 0.000 0.000 0.219 29 A C -0.290 177.296 177.584 0.003 0.000 1.191 29 A CA 1.916 53.965 52.037 0.019 0.000 0.638 29 A CB -1.603 17.406 19.000 0.015 0.000 0.823 29 A HN 0.546 nan 8.150 nan 0.000 0.451 30 P HA -0.036 nan 4.420 nan 0.000 0.225 30 P C 0.964 178.210 177.300 -0.089 0.000 1.148 30 P CA 0.821 63.892 63.100 -0.047 0.000 0.779 30 P CB -0.007 31.658 31.700 -0.059 0.000 0.780 31 L N -2.660 118.492 121.223 -0.118 0.000 2.672 31 L HA 0.188 4.528 4.340 0.000 0.000 0.236 31 L C 0.806 177.656 176.870 -0.033 0.000 1.092 31 L CA -0.553 54.152 54.840 -0.225 0.000 0.887 31 L CB -0.206 41.462 42.059 -0.652 0.000 1.168 31 L HN -0.044 nan 8.230 nan 0.000 0.502 32 L N 2.296 123.551 121.223 0.055 0.000 2.615 32 L HA -0.037 4.303 4.340 0.000 0.000 0.284 32 L C -0.035 176.848 176.870 0.022 0.000 1.237 32 L CA 1.004 55.912 54.840 0.113 0.000 0.905 32 L CB 0.002 42.123 42.059 0.103 0.000 1.149 32 L HN 0.084 nan 8.230 nan 0.000 0.499 33 R N 5.935 126.435 120.500 0.000 0.000 2.435 33 R HA 0.303 4.643 4.340 0.000 0.000 0.308 33 R C -1.710 174.606 176.300 0.028 0.000 0.975 33 R CA -0.485 55.456 56.100 -0.265 0.000 0.867 33 R CB 1.160 31.196 30.300 -0.439 0.000 1.171 33 R HN 0.728 nan 8.270 nan 0.000 0.470 34 Y N 1.346 121.671 120.300 0.041 0.000 2.373 34 Y HA 0.413 4.964 4.550 0.000 0.000 0.336 34 Y C 0.723 176.769 175.900 0.243 0.000 0.979 34 Y CA 0.567 58.772 58.100 0.176 0.000 1.080 34 Y CB 1.615 40.183 38.460 0.180 0.000 1.190 34 Y HN 0.932 nan 8.280 nan 0.000 0.446 35 G N 4.892 113.605 108.800 -0.145 0.000 2.564 35 G HA2 -0.349 3.611 3.960 0.000 0.000 0.273 35 G HA3 -0.349 3.611 3.960 0.000 0.000 0.273 35 G C 0.352 175.292 174.900 0.066 0.000 1.242 35 G CA 0.603 45.592 45.100 -0.185 0.000 0.951 35 G HN 0.754 nan 8.290 nan 0.000 0.564 36 K N -0.809 119.610 120.400 0.031 0.000 2.354 36 K HA 0.350 4.671 4.320 0.000 0.000 0.194 36 K C 1.554 177.810 176.600 -0.573 0.000 1.038 36 K CA 0.777 56.921 56.287 -0.239 0.000 1.052 36 K CB 0.441 32.704 32.500 -0.396 0.000 0.861 36 K HN 0.495 nan 8.250 nan 0.000 0.535 37 Y N -0.931 119.378 120.300 0.015 0.000 2.452 37 Y HA 0.174 4.724 4.550 0.000 0.000 0.262 37 Y C 0.534 176.548 175.900 0.191 0.000 1.089 37 Y CA -0.786 57.318 58.100 0.006 0.000 1.262 37 Y CB 0.713 39.198 38.460 0.042 0.000 1.236 37 Y HN -0.149 nan 8.280 nan 0.000 0.512 38 c N 2.111 121.003 118.600 0.486 0.000 2.394 38 c HA 0.760 5.330 4.570 0.000 0.000 0.362 38 c C 0.931 175.277 174.090 0.427 0.000 1.268 38 c CA -0.069 56.500 56.329 0.401 0.000 1.828 38 c CB -0.658 42.057 42.510 0.342 0.000 2.442 38 c HN 0.672 nan 8.230 nan 0.000 0.549 39 G N 3.231 112.217 108.800 0.310 0.000 2.333 39 G HA2 0.230 4.190 3.960 0.000 0.000 0.330 39 G HA3 0.230 4.190 3.960 0.000 0.000 0.330 39 G C -1.261 173.759 174.900 0.199 0.000 1.465 39 G CA -0.977 44.261 45.100 0.230 0.000 0.996 39 G HN 0.623 nan 8.290 nan 0.000 0.655 40 I N 1.372 122.007 120.570 0.109 0.000 2.428 40 I HA 0.356 4.526 4.170 0.000 0.000 0.289 40 I C 1.217 177.375 176.117 0.069 0.000 1.019 40 I CA -0.315 61.016 61.300 0.053 0.000 1.351 40 I CB 0.946 38.941 38.000 -0.008 0.000 1.412 40 I HN 0.678 nan 8.210 nan 0.000 0.513 41 L N 5.975 127.222 121.223 0.041 0.000 3.717 41 L HA -0.278 4.062 4.340 0.000 0.000 0.414 41 L C -1.076 175.878 176.870 0.140 0.000 1.228 41 L CA 0.409 55.277 54.840 0.047 0.000 0.918 41 L CB -1.900 40.169 42.059 0.016 0.000 1.865 41 L HN 0.610 nan 8.230 nan 0.000 0.922 42 Y N -0.385 119.913 120.300 -0.004 0.000 2.362 42 Y HA 0.674 5.224 4.550 0.000 0.000 0.326 42 Y C -0.496 175.403 175.900 -0.003 0.000 1.083 42 Y CA -0.406 57.690 58.100 -0.006 0.000 1.073 42 Y CB 1.976 40.444 38.460 0.013 0.000 1.211 42 Y HN 0.024 nan 8.280 nan 0.000 0.433 43 S N 2.918 118.268 115.700 -0.583 0.000 2.565 43 S HA 0.735 5.205 4.470 0.000 0.000 0.269 43 S C -0.735 173.396 174.600 -0.782 0.000 1.153 43 S CA -0.238 57.633 58.200 -0.548 0.000 0.835 43 S CB 1.242 64.349 63.200 -0.156 0.000 1.122 43 S HN 1.197 nan 8.310 nan 0.000 0.462 44 G N 1.002 109.094 108.800 -1.181 0.000 2.467 44 G HA2 0.429 4.389 3.960 0.000 0.000 0.257 44 G HA3 0.429 4.389 3.960 0.000 0.000 0.257 44 G C 0.259 174.884 174.900 -0.459 0.000 1.227 44 G CA -0.289 44.155 45.100 -1.093 0.000 0.835 44 G HN 0.916 nan 8.290 nan 0.000 0.556 45 c N 1.918 120.352 118.600 -0.277 0.000 2.703 45 c HA 0.179 4.749 4.570 0.000 0.000 0.411 45 c C -1.538 172.535 174.090 -0.029 0.000 1.290 45 c CA -0.647 55.611 56.329 -0.119 0.000 2.054 45 c CB 0.289 42.744 42.510 -0.092 0.000 2.732 45 c HN 0.521 nan 8.230 nan 0.000 0.650 46 P HA 0.208 nan 4.420 nan 0.000 0.264 46 P C 0.821 178.145 177.300 0.041 0.000 1.183 46 P CA 2.054 65.181 63.100 0.046 0.000 0.763 46 P CB 0.140 31.858 31.700 0.030 0.000 0.807 47 G N 1.394 110.230 108.800 0.059 0.000 2.225 47 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 47 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 47 G C 0.095 175.029 174.900 0.057 0.000 0.988 47 G CA -0.337 44.788 45.100 0.042 0.000 0.625 47 G HN 0.532 nan 8.290 nan 0.000 0.527 48 E N 1.532 121.785 120.200 0.090 0.000 2.299 48 E HA 0.258 4.609 4.350 0.000 0.000 0.272 48 E C 0.931 177.634 176.600 0.173 0.000 1.043 48 E CA -0.189 56.266 56.400 0.091 0.000 0.895 48 E CB 0.458 30.165 29.700 0.011 0.000 1.011 48 E HN 0.467 nan 8.360 nan 0.000 0.432 49 R N 4.129 124.685 120.500 0.094 0.000 2.489 49 R HA 0.092 4.432 4.340 0.000 0.000 0.287 49 R C -1.884 174.495 176.300 0.133 0.000 1.053 49 R CA -1.251 54.897 56.100 0.081 0.000 1.036 49 R CB -0.082 30.240 30.300 0.037 0.000 0.966 49 R HN 0.269 nan 8.270 nan 0.000 0.432 50 P HA -0.082 nan 4.420 nan 0.000 0.267 50 P C 0.121 177.468 177.300 0.079 0.000 1.200 50 P CA -0.003 63.176 63.100 0.131 0.000 0.772 50 P CB 0.619 32.330 31.700 0.018 0.000 0.855 51 c N 0.751 119.381 118.600 0.050 0.000 2.464 51 c HA 0.008 4.578 4.570 0.000 0.000 0.278 51 c C 1.077 175.264 174.090 0.161 0.000 1.375 51 c CA 0.897 57.202 56.329 -0.039 0.000 1.761 51 c CB -1.236 40.989 42.510 -0.475 0.000 1.944 51 c HN 0.750 nan 8.230 nan 0.000 0.509 52 D N -2.333 118.195 120.400 0.213 0.000 2.779 52 D HA 0.322 4.962 4.640 0.000 0.000 0.331 52 D C 0.446 176.858 176.300 0.186 0.000 1.331 52 D CA 0.057 54.197 54.000 0.234 0.000 0.866 52 D CB 0.699 41.701 40.800 0.336 0.000 1.409 52 D HN -0.090 nan 8.370 nan 0.000 0.486 53 A N -0.187 122.722 122.820 0.149 0.000 1.883 53 A HA -0.128 4.193 4.320 0.000 0.000 0.217 53 A C 2.094 179.743 177.584 0.110 0.000 1.186 53 A CA 2.270 54.368 52.037 0.102 0.000 0.624 53 A CB -0.869 18.175 19.000 0.074 0.000 0.822 53 A HN 0.517 nan 8.150 nan 0.000 0.444 54 L N 0.153 121.468 121.223 0.154 0.000 2.017 54 L HA -0.178 4.162 4.340 0.000 0.000 0.208 54 L C 1.954 178.930 176.870 0.177 0.000 1.073 54 L CA 2.757 57.671 54.840 0.124 0.000 0.745 54 L CB -0.767 41.327 42.059 0.060 0.000 0.894 54 L HN 0.438 nan 8.230 nan 0.000 0.432 55 D N -0.628 119.964 120.400 0.320 0.000 2.123 55 D HA -0.193 4.447 4.640 0.000 0.000 0.196 55 D C 2.140 178.518 176.300 0.130 0.000 0.992 55 D CA 1.437 55.624 54.000 0.313 0.000 0.833 55 D CB -0.053 40.946 40.800 0.331 0.000 0.954 55 D HN 0.470 nan 8.370 nan 0.000 0.455 56 A N -0.402 122.455 122.820 0.062 0.000 1.933 56 A HA -0.189 4.131 4.320 0.000 0.000 0.218 56 A C 2.627 180.187 177.584 -0.039 0.000 1.175 56 A CA 1.511 53.520 52.037 -0.047 0.000 0.628 56 A CB -0.982 18.007 19.000 -0.018 0.000 0.814 56 A HN 0.464 nan 8.150 nan 0.000 0.444 57 c N -1.378 117.234 118.600 0.020 0.000 2.413 57 c HA -0.170 4.400 4.570 0.000 0.000 0.276 57 c C 2.911 177.035 174.090 0.058 0.000 1.248 57 c CA 0.932 57.279 56.329 0.029 0.000 1.742 57 c CB -1.647 40.877 42.510 0.023 0.000 2.017 57 c HN 0.748 nan 8.230 nan 0.000 0.481 58 c N -0.256 118.392 118.600 0.081 0.000 2.457 58 c HA -0.106 4.464 4.570 0.000 0.000 0.278 58 c C 2.841 177.008 174.090 0.127 0.000 1.309 58 c CA 0.772 57.194 56.329 0.155 0.000 1.735 58 c CB -1.196 41.448 42.510 0.224 0.000 1.992 58 c HN 0.645 nan 8.230 nan 0.000 0.493 59 M N 1.242 120.767 119.600 -0.124 0.000 2.080 59 M HA -0.130 4.350 4.480 0.000 0.000 0.260 59 M C 2.105 178.292 176.300 -0.188 0.000 1.068 59 M CA 2.037 57.000 55.300 -0.561 0.000 1.109 59 M CB -0.700 31.250 32.600 -1.082 0.000 1.342 59 M HN 0.282 nan 8.290 nan 0.000 0.405 60 V N -0.250 119.617 119.914 -0.079 0.000 2.427 60 V HA -0.272 3.848 4.120 0.000 0.000 0.248 60 V C 2.627 178.793 176.094 0.120 0.000 1.051 60 V CA 1.984 64.296 62.300 0.019 0.000 1.048 60 V CB -1.322 30.510 31.823 0.016 0.000 0.666 60 V HN 0.579 nan 8.190 nan 0.000 0.456 61 H N 0.416 119.511 119.070 0.040 0.000 2.321 61 H HA -0.177 4.379 4.556 0.000 0.000 0.300 61 H C 2.075 177.458 175.328 0.092 0.000 1.087 61 H CA 2.057 58.143 56.048 0.065 0.000 1.319 61 H CB 0.087 29.887 29.762 0.063 0.000 1.379 61 H HN 0.401 nan 8.280 nan 0.000 0.501 62 D N -0.475 119.978 120.400 0.088 0.000 2.117 62 D HA -0.162 4.478 4.640 0.000 0.000 0.197 62 D C 2.250 178.578 176.300 0.048 0.000 0.987 62 D CA 1.014 55.048 54.000 0.057 0.000 0.829 62 D CB -0.652 40.261 40.800 0.188 0.000 0.961 62 D HN 0.551 nan 8.370 nan 0.000 0.460 63 H N -0.050 119.022 119.070 0.002 0.000 2.423 63 H HA -0.086 4.470 4.556 0.000 0.000 0.297 63 H C 2.067 177.412 175.328 0.027 0.000 1.075 63 H CA 1.086 57.140 56.048 0.011 0.000 1.342 63 H CB -0.236 29.526 29.762 -0.001 0.000 1.395 63 H HN 0.187 nan 8.280 nan 0.000 0.530 64 c N 0.294 118.912 118.600 0.029 0.000 2.462 64 c HA -0.087 4.483 4.570 0.000 0.000 0.278 64 c C 2.967 177.080 174.090 0.038 0.000 1.253 64 c CA 1.015 57.368 56.329 0.040 0.000 1.713 64 c CB -1.132 41.371 42.510 -0.011 0.000 2.049 64 c HN 0.428 nan 8.230 nan 0.000 0.477 65 V N 1.419 121.267 119.914 -0.109 0.000 2.343 65 V HA -0.186 3.934 4.120 0.000 0.000 0.247 65 V C 2.229 178.314 176.094 -0.015 0.000 1.051 65 V CA 2.495 64.752 62.300 -0.072 0.000 1.036 65 V CB -0.824 30.919 31.823 -0.134 0.000 0.654 65 V HN 0.513 nan 8.190 nan 0.000 0.451 66 D N 0.734 121.100 120.400 -0.056 0.000 2.116 66 D HA -0.156 4.484 4.640 0.000 0.000 0.193 66 D C 2.306 178.534 176.300 -0.121 0.000 0.998 66 D CA 2.214 56.168 54.000 -0.076 0.000 0.836 66 D CB -0.535 40.209 40.800 -0.093 0.000 0.951 66 D HN 0.633 nan 8.370 nan 0.000 0.449 67 T N -2.594 111.836 114.554 -0.206 0.000 3.118 67 T HA -0.048 4.302 4.350 0.000 0.000 0.260 67 T C 0.524 174.986 174.700 -0.398 0.000 1.139 67 T CA 0.427 62.347 62.100 -0.300 0.000 1.085 67 T CB -0.296 68.320 68.868 -0.420 0.000 0.934 67 T HN 0.151 nan 8.240 nan 0.000 0.518 68 H N 1.243 120.253 119.070 -0.100 0.000 2.500 68 H HA 0.449 5.005 4.556 0.000 0.000 0.243 68 H C -0.100 175.199 175.328 -0.047 0.000 1.318 68 H CA -1.052 54.958 56.048 -0.064 0.000 1.077 68 H CB -0.608 29.119 29.762 -0.058 0.000 1.748 68 H HN 0.285 nan 8.280 nan 0.000 0.556 69 N N 1.896 120.597 118.700 0.002 0.000 2.740 69 N HA -0.226 4.514 4.740 0.000 0.000 0.248 69 N C -0.853 174.675 175.510 0.029 0.000 1.062 69 N CA 0.747 53.800 53.050 0.005 0.000 0.704 69 N CB -0.598 37.891 38.487 0.004 0.000 0.968 69 N HN 0.575 nan 8.380 nan 0.000 0.547 70 D N -1.906 118.516 120.400 0.036 0.000 2.983 70 D HA -0.214 4.426 4.640 0.000 0.000 0.225 70 D C -0.311 176.063 176.300 0.124 0.000 1.174 70 D CA 1.267 55.310 54.000 0.071 0.000 0.831 70 D CB -0.885 39.955 40.800 0.066 0.000 1.104 70 D HN 0.582 nan 8.370 nan 0.000 0.421 71 D N 0.257 120.702 120.400 0.075 0.000 2.402 71 D HA 0.066 4.706 4.640 0.000 0.000 0.235 71 D C 1.212 177.530 176.300 0.029 0.000 1.226 71 D CA -0.386 53.627 54.000 0.022 0.000 0.918 71 D CB -0.251 40.541 40.800 -0.013 0.000 1.043 71 D HN 0.418 nan 8.370 nan 0.000 0.506 72 Y N 1.864 122.168 120.300 0.006 0.000 2.529 72 Y HA 0.248 4.798 4.550 0.000 0.000 0.290 72 Y C 0.885 176.821 175.900 0.061 0.000 1.177 72 Y CA -0.035 58.084 58.100 0.031 0.000 1.305 72 Y CB -0.035 38.464 38.460 0.066 0.000 1.047 72 Y HN 0.235 nan 8.280 nan 0.000 0.522 73 L N 1.407 122.407 121.223 -0.372 0.000 2.741 73 L HA 0.123 4.464 4.340 0.000 0.000 0.237 73 L C 0.540 177.337 176.870 -0.122 0.000 1.178 73 L CA -0.202 54.491 54.840 -0.244 0.000 0.973 73 L CB -0.318 41.538 42.059 -0.338 0.000 1.255 73 L HN 0.277 nan 8.230 nan 0.000 0.498 74 N N 1.382 120.032 118.700 -0.082 0.000 2.438 74 N HA -0.058 4.682 4.740 0.000 0.000 0.267 74 N C 1.320 176.802 175.510 -0.047 0.000 1.222 74 N CA 0.506 53.513 53.050 -0.072 0.000 0.930 74 N CB 1.381 39.809 38.487 -0.097 0.000 1.083 74 N HN 0.219 nan 8.380 nan 0.000 0.476 75 T N 1.893 116.419 114.554 -0.047 0.000 2.788 75 T HA -0.189 4.161 4.350 0.000 0.000 0.268 75 T C 1.923 176.611 174.700 -0.020 0.000 1.044 75 T CA 0.768 62.854 62.100 -0.023 0.000 1.139 75 T CB -0.076 68.777 68.868 -0.025 0.000 0.867 75 T HN 0.543 nan 8.240 nan 0.000 0.454 76 M N 0.603 120.170 119.600 -0.055 0.000 2.086 76 M HA -0.097 4.383 4.480 0.000 0.000 0.261 76 M C 2.301 178.574 176.300 -0.045 0.000 1.067 76 M CA 1.777 57.039 55.300 -0.063 0.000 1.116 76 M CB -0.850 31.680 32.600 -0.116 0.000 1.348 76 M HN 0.454 nan 8.290 nan 0.000 0.407 77 c N 0.957 119.513 118.600 -0.074 0.000 2.425 77 c HA -0.121 4.449 4.570 0.000 0.000 0.277 77 c C 2.403 176.611 174.090 0.197 0.000 1.280 77 c CA 0.937 57.272 56.329 0.009 0.000 1.744 77 c CB -1.739 40.719 42.510 -0.087 0.000 1.989 77 c HN 0.626 nan 8.230 nan 0.000 0.491 78 N N 0.691 119.484 118.700 0.156 0.000 2.207 78 N HA -0.075 4.665 4.740 0.000 0.000 0.182 78 N C 1.695 177.240 175.510 0.058 0.000 1.020 78 N CA 1.043 54.175 53.050 0.138 0.000 0.858 78 N CB -0.410 38.145 38.487 0.114 0.000 0.991 78 N HN 0.635 nan 8.380 nan 0.000 0.427 79 E N 0.665 120.890 120.200 0.042 0.000 2.150 79 E HA -0.051 4.299 4.350 0.000 0.000 0.193 79 E C 1.215 177.830 176.600 0.024 0.000 0.985 79 E CA 0.563 56.978 56.400 0.025 0.000 0.814 79 E CB -0.011 29.699 29.700 0.017 0.000 0.752 79 E HN 0.282 nan 8.360 nan 0.000 0.466 80 N N 0.863 119.584 118.700 0.035 0.000 2.223 80 N HA -0.137 4.603 4.740 0.000 0.000 0.185 80 N C 1.710 177.244 175.510 0.041 0.000 1.016 80 N CA 0.575 53.647 53.050 0.038 0.000 0.863 80 N CB -0.150 38.364 38.487 0.045 0.000 0.983 80 N HN 0.112 nan 8.380 nan 0.000 0.429 81 L N 0.920 122.171 121.223 0.047 0.000 2.072 81 L HA 0.058 4.398 4.340 0.000 0.000 0.205 81 L C 1.880 178.737 176.870 -0.023 0.000 1.079 81 L CA 1.148 55.987 54.840 -0.002 0.000 0.752 81 L CB -0.647 41.345 42.059 -0.111 0.000 0.906 81 L HN 0.086 nan 8.230 nan 0.000 0.436 82 L N -1.111 120.102 121.223 -0.017 0.000 1.990 82 L HA -0.255 4.085 4.340 0.000 0.000 0.213 82 L C 2.502 179.368 176.870 -0.007 0.000 1.072 82 L CA 1.657 56.488 54.840 -0.014 0.000 0.755 82 L CB -0.977 41.079 42.059 -0.005 0.000 0.889 82 L HN 0.241 nan 8.230 nan 0.000 0.432 83 S N -0.985 114.716 115.700 0.002 0.000 2.370 83 S HA -0.247 4.223 4.470 0.000 0.000 0.226 83 S C 2.115 176.717 174.600 0.004 0.000 1.033 83 S CA 1.544 59.747 58.200 0.004 0.000 1.011 83 S CB -0.587 62.618 63.200 0.009 0.000 0.852 83 S HN 0.550 nan 8.310 nan 0.000 0.457 84 c N 1.456 120.060 118.600 0.006 0.000 2.446 84 c HA 0.041 4.611 4.570 0.000 0.000 0.277 84 c C 2.399 176.490 174.090 0.002 0.000 1.275 84 c CA 0.350 56.683 56.329 0.007 0.000 1.727 84 c CB -1.454 41.064 42.510 0.014 0.000 2.010 84 c HN 0.583 nan 8.230 nan 0.000 0.486 85 I N 0.890 121.456 120.570 -0.008 0.000 2.315 85 I HA -0.142 4.029 4.170 0.000 0.000 0.248 85 I C 1.921 178.031 176.117 -0.012 0.000 1.117 85 I CA 1.627 62.917 61.300 -0.017 0.000 1.404 85 I CB -0.574 37.406 38.000 -0.033 0.000 1.071 85 I HN 0.303 nan 8.210 nan 0.000 0.419 86 D N 0.796 121.191 120.400 -0.009 0.000 2.309 86 D HA -0.123 4.518 4.640 0.000 0.000 0.212 86 D C 2.072 178.371 176.300 -0.001 0.000 0.968 86 D CA 0.953 54.950 54.000 -0.006 0.000 0.882 86 D CB -0.115 40.683 40.800 -0.004 0.000 0.918 86 D HN 0.391 nan 8.370 nan 0.000 0.503 87 R N -0.238 120.263 120.500 0.002 0.000 2.308 87 R HA 0.154 4.494 4.340 0.000 0.000 0.202 87 R C 0.390 176.697 176.300 0.010 0.000 0.898 87 R CA -0.139 55.964 56.100 0.006 0.000 1.046 87 R CB 0.830 31.134 30.300 0.008 0.000 1.026 87 R HN -0.037 nan 8.270 nan 0.000 0.512 88 V N 2.974 122.894 119.914 0.011 0.000 2.617 88 V HA -0.095 4.025 4.120 0.000 0.000 0.304 88 V C 0.824 176.929 176.094 0.020 0.000 1.040 88 V CA 0.336 62.648 62.300 0.020 0.000 1.149 88 V CB 1.025 32.859 31.823 0.019 0.000 0.914 88 V HN 0.340 nan 8.190 nan 0.000 0.487 89 S N 4.116 119.833 115.700 0.028 0.000 2.652 89 S HA 0.434 4.904 4.470 0.000 0.000 0.270 89 S C 1.311 175.930 174.600 0.032 0.000 1.243 89 S CA -0.075 58.140 58.200 0.025 0.000 0.999 89 S CB 1.606 64.820 63.200 0.024 0.000 0.973 89 S HN 0.962 nan 8.310 nan 0.000 0.544 90 G N 0.187 109.000 108.800 0.023 0.000 2.679 90 G HA2 0.326 4.286 3.960 0.000 0.000 0.212 90 G HA3 0.326 4.286 3.960 0.000 0.000 0.212 90 G C 0.600 175.514 174.900 0.023 0.000 1.137 90 G CA 0.177 45.290 45.100 0.022 0.000 0.787 90 G HN 1.247 nan 8.290 nan 0.000 0.534 91 A N 0.018 122.855 122.820 0.029 0.000 2.548 91 A HA 0.535 4.855 4.320 0.000 0.000 0.247 91 A C 0.478 178.093 177.584 0.052 0.000 1.067 91 A CA 0.833 52.889 52.037 0.031 0.000 0.757 91 A CB 0.177 19.198 19.000 0.035 0.000 0.996 91 A HN 0.270 nan 8.150 nan 0.000 0.504 92 T N 1.231 115.799 114.554 0.024 0.000 2.754 92 T HA 0.627 4.977 4.350 0.000 0.000 0.296 92 T C -0.448 174.261 174.700 0.016 0.000 1.205 92 T CA -0.519 61.594 62.100 0.022 0.000 1.009 92 T CB 0.353 69.158 68.868 -0.105 0.000 1.368 92 T HN 0.937 nan 8.240 nan 0.000 0.509 93 F N 1.694 121.643 119.950 -0.002 0.000 2.410 93 F HA 0.675 5.202 4.527 0.000 0.000 0.334 93 F C -2.161 173.626 175.800 -0.023 0.000 1.134 93 F CA -2.457 55.532 58.000 -0.018 0.000 1.227 93 F CB -0.897 38.080 39.000 -0.039 0.000 1.194 93 F HN 0.199 nan 8.300 nan 0.000 0.571 94 P HA 0.200 nan 4.420 nan 0.000 0.267 94 P C 0.624 177.967 177.300 0.071 0.000 1.205 94 P CA 0.777 63.906 63.100 0.048 0.000 0.765 94 P CB 0.940 32.682 31.700 0.069 0.000 0.828 95 G N 2.283 111.065 108.800 -0.030 0.000 2.175 95 G HA2 -0.247 3.714 3.960 0.000 0.000 0.244 95 G HA3 -0.247 3.714 3.960 0.000 0.000 0.244 95 G C 0.398 175.254 174.900 -0.075 0.000 0.982 95 G CA -0.259 44.834 45.100 -0.011 0.000 0.641 95 G HN 0.722 nan 8.290 nan 0.000 0.527 96 N N 1.032 119.526 118.700 -0.343 0.000 2.429 96 N HA 0.164 4.904 4.740 0.000 0.000 0.271 96 N C 1.463 176.831 175.510 -0.237 0.000 1.272 96 N CA 0.417 53.131 53.050 -0.560 0.000 0.921 96 N CB 0.383 38.124 38.487 -1.243 0.000 1.128 96 N HN 0.526 nan 8.380 nan 0.000 0.481 97 K N 1.493 121.827 120.400 -0.109 0.000 2.366 97 K HA 0.056 4.376 4.320 0.000 0.000 0.198 97 K C 0.409 176.988 176.600 -0.034 0.000 1.044 97 K CA 0.280 56.530 56.287 -0.061 0.000 0.973 97 K CB 0.148 32.622 32.500 -0.044 0.000 0.767 97 K HN 0.484 nan 8.250 nan 0.000 0.475 98 c N 1.500 120.099 118.600 -0.002 0.000 2.443 98 c HA 0.178 4.748 4.570 0.000 0.000 0.369 98 c C 0.587 174.708 174.090 0.052 0.000 1.241 98 c CA -1.264 55.113 56.329 0.080 0.000 2.413 98 c CB 0.248 42.923 42.510 0.275 0.000 2.451 98 c HN 0.398 nan 8.230 nan 0.000 0.595 99 N N 0.927 119.658 118.700 0.051 0.000 2.419 99 N HA 0.162 4.902 4.740 0.000 0.000 0.264 99 N C 0.808 176.346 175.510 0.046 0.000 1.031 99 N CA -0.197 52.869 53.050 0.028 0.000 0.951 99 N CB 1.311 39.803 38.487 0.008 0.000 1.101 99 N HN 0.461 nan 8.380 nan 0.000 0.488 100 V N 4.444 124.390 119.914 0.053 0.000 2.219 100 V HA -0.238 3.882 4.120 0.000 0.000 0.248 100 V C 2.451 178.532 176.094 -0.022 0.000 1.053 100 V CA 2.446 64.775 62.300 0.049 0.000 1.009 100 V CB -1.126 30.736 31.823 0.066 0.000 0.636 100 V HN 0.858 nan 8.190 nan 0.000 0.445 101 G N -1.664 107.129 108.800 -0.011 0.000 2.469 101 G HA2 -0.351 3.609 3.960 0.000 0.000 0.219 101 G HA3 -0.351 3.609 3.960 0.000 0.000 0.219 101 G C 1.580 176.462 174.900 -0.030 0.000 1.150 101 G CA 1.144 46.232 45.100 -0.021 0.000 0.763 101 G HN 0.552 nan 8.290 nan 0.000 0.561 102 Q N -0.448 119.339 119.800 -0.023 0.000 2.046 102 Q HA -0.099 4.242 4.340 0.000 0.000 0.200 102 Q C 2.736 178.713 176.000 -0.039 0.000 0.975 102 Q CA 1.746 57.536 55.803 -0.022 0.000 0.836 102 Q CB -0.208 28.525 28.738 -0.008 0.000 0.896 102 Q HN 0.446 nan 8.270 nan 0.000 0.428 103 T N 0.860 115.378 114.554 -0.059 0.000 2.708 103 T HA -0.147 4.204 4.350 0.000 0.000 0.266 103 T C 1.807 176.412 174.700 -0.159 0.000 1.037 103 T CA 1.245 63.274 62.100 -0.118 0.000 1.146 103 T CB -0.434 68.311 68.868 -0.205 0.000 0.865 103 T HN 0.459 nan 8.240 nan 0.000 0.435 104 A N 1.080 123.801 122.820 -0.164 0.000 1.917 104 A HA -0.170 4.151 4.320 0.000 0.000 0.219 104 A C 2.578 180.114 177.584 -0.081 0.000 1.182 104 A CA 2.320 54.280 52.037 -0.128 0.000 0.633 104 A CB -1.163 17.783 19.000 -0.089 0.000 0.819 104 A HN 0.455 nan 8.150 nan 0.000 0.448 105 S N -0.974 114.690 115.700 -0.060 0.000 2.368 105 S HA -0.109 4.361 4.470 0.000 0.000 0.225 105 S C 1.889 176.468 174.600 -0.036 0.000 1.030 105 S CA 1.500 59.676 58.200 -0.040 0.000 0.999 105 S CB -0.450 62.732 63.200 -0.030 0.000 0.844 105 S HN 0.319 nan 8.310 nan 0.000 0.459 106 V N 1.877 121.768 119.914 -0.038 0.000 2.358 106 V HA -0.123 3.997 4.120 0.000 0.000 0.246 106 V C 2.178 178.254 176.094 -0.028 0.000 1.047 106 V CA 1.744 64.029 62.300 -0.025 0.000 1.035 106 V CB -0.605 31.210 31.823 -0.014 0.000 0.658 106 V HN 0.491 nan 8.190 nan 0.000 0.452 107 I N -0.470 120.071 120.570 -0.049 0.000 2.202 107 I HA -0.221 3.949 4.170 0.000 0.000 0.242 107 I C 2.754 178.843 176.117 -0.046 0.000 1.091 107 I CA 1.550 62.820 61.300 -0.050 0.000 1.368 107 I CB -0.460 37.494 38.000 -0.077 0.000 1.058 107 I HN 0.170 nan 8.210 nan 0.000 0.410 108 R N 1.072 121.543 120.500 -0.048 0.000 2.091 108 R HA -0.172 4.168 4.340 0.000 0.000 0.238 108 R C 2.335 178.620 176.300 -0.025 0.000 1.136 108 R CA 1.735 57.811 56.100 -0.039 0.000 0.959 108 R CB -0.593 29.686 30.300 -0.035 0.000 0.856 108 R HN 0.463 nan 8.270 nan 0.000 0.437 109 G N -0.263 108.525 108.800 -0.021 0.000 2.442 109 G HA2 -0.218 3.743 3.960 0.000 0.000 0.219 109 G HA3 -0.218 3.743 3.960 0.000 0.000 0.219 109 G C 1.347 176.246 174.900 -0.001 0.000 1.141 109 G CA 0.968 46.060 45.100 -0.013 0.000 0.763 109 G HN 0.249 nan 8.290 nan 0.000 0.554 110 V N 1.169 121.084 119.914 0.002 0.000 2.591 110 V HA -0.031 4.089 4.120 0.000 0.000 0.249 110 V C 2.640 178.753 176.094 0.032 0.000 1.053 110 V CA 0.759 63.072 62.300 0.021 0.000 1.068 110 V CB -0.165 31.670 31.823 0.021 0.000 0.689 110 V HN 0.250 nan 8.190 nan 0.000 0.462 111 I N 0.058 120.632 120.570 0.005 0.000 2.500 111 I HA -0.088 4.082 4.170 0.000 0.000 0.252 111 I C 2.431 178.565 176.117 0.029 0.000 1.142 111 I CA 1.088 62.389 61.300 0.002 0.000 1.451 111 I CB -1.141 36.822 38.000 -0.062 0.000 1.093 111 I HN 0.416 nan 8.210 nan 0.000 0.430 112 E N 0.550 120.763 120.200 0.022 0.000 2.085 112 E HA -0.186 4.165 4.350 0.000 0.000 0.194 112 E C 2.064 178.708 176.600 0.074 0.000 0.994 112 E CA 1.928 58.348 56.400 0.034 0.000 0.801 112 E CB -0.072 29.631 29.700 0.006 0.000 0.743 112 E HN 0.419 nan 8.360 nan 0.000 0.453 113 T N 0.760 115.357 114.554 0.071 0.000 2.746 113 T HA -0.143 4.207 4.350 0.000 0.000 0.267 113 T C 1.982 176.780 174.700 0.162 0.000 1.039 113 T CA 1.169 63.341 62.100 0.120 0.000 1.142 113 T CB -0.202 68.718 68.868 0.086 0.000 0.866 113 T HN 0.248 nan 8.240 nan 0.000 0.444 114 A N 1.038 123.928 122.820 0.116 0.000 1.933 114 A HA -0.045 4.275 4.320 0.000 0.000 0.218 114 A C 2.571 180.201 177.584 0.076 0.000 1.175 114 A CA 1.300 53.397 52.037 0.100 0.000 0.628 114 A CB -0.980 18.092 19.000 0.119 0.000 0.814 114 A HN 0.363 nan 8.150 nan 0.000 0.444 115 V N -1.240 118.728 119.914 0.090 0.000 2.343 115 V HA -0.243 3.878 4.120 0.000 0.000 0.247 115 V C 2.267 178.419 176.094 0.097 0.000 1.051 115 V CA 2.123 64.468 62.300 0.076 0.000 1.036 115 V CB -0.993 30.876 31.823 0.077 0.000 0.654 115 V HN 0.621 nan 8.190 nan 0.000 0.451 116 F N 1.576 121.524 119.950 -0.004 0.000 2.102 116 F HA -0.144 4.383 4.527 0.000 0.000 0.298 116 F C 2.305 178.099 175.800 -0.010 0.000 1.105 116 F CA 1.437 59.433 58.000 -0.006 0.000 1.239 116 F CB -0.615 38.383 39.000 -0.002 0.000 0.991 116 F HN 0.069 nan 8.300 nan 0.000 0.474 117 A N 0.160 122.954 122.820 -0.045 0.000 1.933 117 A HA -0.041 4.279 4.320 0.000 0.000 0.218 117 A C 2.479 179.966 177.584 -0.161 0.000 1.175 117 A CA 1.543 53.499 52.037 -0.134 0.000 0.628 117 A CB -1.815 17.176 19.000 -0.016 0.000 0.814 117 A HN 0.507 nan 8.150 nan 0.000 0.444 118 G N -0.399 108.334 108.800 -0.112 0.000 2.448 118 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 118 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 118 G C 1.635 176.459 174.900 -0.127 0.000 1.127 118 G CA 1.092 46.126 45.100 -0.110 0.000 0.766 118 G HN 0.596 nan 8.290 nan 0.000 0.552 119 K N -0.341 119.958 120.400 -0.168 0.000 2.228 119 K HA 0.124 4.445 4.320 0.000 0.000 0.202 119 K C 2.207 178.670 176.600 -0.228 0.000 1.051 119 K CA 0.384 56.562 56.287 -0.180 0.000 0.960 119 K CB 0.032 32.432 32.500 -0.166 0.000 0.743 119 K HN 0.248 nan 8.250 nan 0.000 0.458 120 I N 0.663 121.042 120.570 -0.318 0.000 2.364 120 I HA -0.038 4.132 4.170 0.000 0.000 0.241 120 I C 1.153 177.172 176.117 -0.164 0.000 1.082 120 I CA 0.574 61.714 61.300 -0.267 0.000 1.401 120 I CB -0.883 36.915 38.000 -0.337 0.000 1.126 120 I HN -0.027 nan 8.210 nan 0.000 0.429 121 L N 0.000 121.131 121.223 -0.153 0.000 2.949 121 L HA 0.000 4.340 4.340 0.000 0.000 0.249 121 L CA 0.000 54.775 54.840 -0.109 0.000 0.813 121 L CB 0.000 41.997 42.059 -0.104 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502