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 1pa0_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGQPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA DPc 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 0.000 174.627 174.600 0.045 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 L N 0.268 121.548 121.223 0.094 0.000 2.187 2 L HA 0.024 4.364 4.340 0.000 0.000 0.213 2 L C 2.252 179.194 176.870 0.120 0.000 1.100 2 L CA 1.716 56.628 54.840 0.120 0.000 0.765 2 L CB -0.581 41.551 42.059 0.122 0.000 0.904 2 L HN 0.698 nan 8.230 nan 0.000 0.437 3 F N 1.280 121.215 119.950 -0.025 0.000 2.113 3 F HA -0.167 4.360 4.527 0.000 0.000 0.297 3 F C 2.271 178.050 175.800 -0.035 0.000 1.103 3 F CA 1.594 59.577 58.000 -0.028 0.000 1.248 3 F CB -0.030 38.946 39.000 -0.040 0.000 0.999 3 F HN -0.032 nan 8.300 nan 0.000 0.475 4 E N 0.520 120.586 120.200 -0.223 0.000 2.031 4 E HA -0.183 4.167 4.350 0.000 0.000 0.193 4 E C 2.043 178.501 176.600 -0.235 0.000 0.994 4 E CA 1.440 57.651 56.400 -0.314 0.000 0.800 4 E CB -0.904 28.488 29.700 -0.514 0.000 0.752 4 E HN 0.404 nan 8.360 nan 0.000 0.447 5 L N 0.569 121.736 121.223 -0.094 0.000 1.990 5 L HA -0.122 4.218 4.340 0.000 0.000 0.213 5 L C 2.144 178.951 176.870 -0.105 0.000 1.072 5 L CA 2.562 57.377 54.840 -0.041 0.000 0.755 5 L CB -1.155 40.957 42.059 0.088 0.000 0.889 5 L HN 0.213 nan 8.230 nan 0.000 0.432 6 G N -1.083 107.664 108.800 -0.087 0.000 2.442 6 G HA2 -0.344 3.617 3.960 0.000 0.000 0.219 6 G HA3 -0.344 3.617 3.960 0.000 0.000 0.219 6 G C 1.760 176.570 174.900 -0.150 0.000 1.141 6 G CA 0.967 46.018 45.100 -0.082 0.000 0.763 6 G HN 0.476 nan 8.290 nan 0.000 0.554 7 K N -0.542 119.705 120.400 -0.257 0.000 2.167 7 K HA 0.157 4.477 4.320 0.000 0.000 0.203 7 K C 2.586 179.058 176.600 -0.213 0.000 1.052 7 K CA 0.490 56.616 56.287 -0.268 0.000 0.956 7 K CB -0.162 32.104 32.500 -0.390 0.000 0.735 7 K HN 0.275 nan 8.250 nan 0.000 0.451 8 M N 0.494 119.976 119.600 -0.197 0.000 2.117 8 M HA -0.149 4.331 4.480 0.000 0.000 0.262 8 M C 2.009 178.206 176.300 -0.172 0.000 1.065 8 M CA 1.472 56.661 55.300 -0.185 0.000 1.114 8 M CB -0.203 32.267 32.600 -0.217 0.000 1.361 8 M HN 0.155 nan 8.290 nan 0.000 0.408 9 I N 0.053 120.522 120.570 -0.168 0.000 2.226 9 I HA -0.292 3.878 4.170 0.000 0.000 0.245 9 I C 2.415 178.464 176.117 -0.113 0.000 1.100 9 I CA 0.896 62.099 61.300 -0.161 0.000 1.374 9 I CB -0.440 37.464 38.000 -0.160 0.000 1.057 9 I HN 0.286 nan 8.210 nan 0.000 0.413 10 L N 0.779 121.932 121.223 -0.115 0.000 2.056 10 L HA -0.219 4.121 4.340 0.000 0.000 0.207 10 L C 2.450 179.226 176.870 -0.157 0.000 1.078 10 L CA 1.827 56.604 54.840 -0.104 0.000 0.749 10 L CB -0.761 41.231 42.059 -0.111 0.000 0.901 10 L HN 0.222 nan 8.230 nan 0.000 0.433 11 Q N -0.814 118.815 119.800 -0.284 0.000 2.124 11 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 11 Q C 2.056 177.953 176.000 -0.172 0.000 0.977 11 Q CA 1.613 57.123 55.803 -0.487 0.000 0.850 11 Q CB -0.083 27.973 28.738 -1.137 0.000 0.901 11 Q HN 0.545 nan 8.270 nan 0.000 0.429 12 E N 0.294 120.459 120.200 -0.058 0.000 2.042 12 E HA -0.048 4.302 4.350 0.000 0.000 0.189 12 E C 1.341 177.963 176.600 0.036 0.000 0.974 12 E CA 1.204 57.650 56.400 0.077 0.000 0.806 12 E CB -0.204 29.518 29.700 0.036 0.000 0.769 12 E HN 0.402 nan 8.360 nan 0.000 0.451 16 K N 0.428 120.821 120.400 -0.012 0.000 2.221 16 K HA 0.383 4.703 4.320 0.000 0.000 0.243 16 K C -0.651 175.949 176.600 -0.001 0.000 0.968 16 K CA -0.914 55.352 56.287 -0.033 0.000 0.846 16 K CB 1.764 34.208 32.500 -0.093 0.000 1.141 16 K HN 0.084 nan 8.250 nan 0.000 0.434 17 N N 2.594 121.282 118.700 -0.020 0.000 2.438 17 N HA 0.008 4.748 4.740 0.000 0.000 0.267 17 N C -1.590 173.946 175.510 0.043 0.000 1.222 17 N CA -1.346 51.709 53.050 0.008 0.000 0.930 17 N CB 0.815 39.306 38.487 0.006 0.000 1.083 17 N HN 0.251 nan 8.380 nan 0.000 0.476 18 P HA -0.241 nan 4.420 nan 0.000 0.213 18 P C 0.815 178.209 177.300 0.156 0.000 1.170 18 P CA 1.454 64.665 63.100 0.184 0.000 0.898 18 P CB -0.049 31.710 31.700 0.099 0.000 0.787 19 A N 0.540 123.421 122.820 0.102 0.000 1.892 19 A HA -0.245 4.075 4.320 0.000 0.000 0.218 19 A C 2.460 180.087 177.584 0.071 0.000 1.188 19 A CA 2.544 54.639 52.037 0.097 0.000 0.631 19 A CB -1.472 17.583 19.000 0.092 0.000 0.822 19 A HN 0.183 nan 8.150 nan 0.000 0.447 20 K N -0.451 119.980 120.400 0.052 0.000 1.978 20 K HA -0.141 4.179 4.320 0.000 0.000 0.214 20 K C 2.105 178.665 176.600 -0.066 0.000 1.049 20 K CA 1.973 58.279 56.287 0.032 0.000 0.939 20 K CB -0.236 32.284 32.500 0.034 0.000 0.721 20 K HN 0.450 nan 8.250 nan 0.000 0.441 21 S N -0.833 114.776 115.700 -0.152 0.000 2.470 21 S HA -0.010 4.460 4.470 0.000 0.000 0.225 21 S C 0.658 174.997 174.600 -0.435 0.000 1.006 21 S CA 0.534 58.535 58.200 -0.333 0.000 0.934 21 S CB 0.051 62.791 63.200 -0.766 0.000 0.778 21 S HN 0.363 nan 8.310 nan 0.000 0.517 22 Y N 0.020 120.375 120.300 0.092 0.000 2.563 22 Y HA 0.384 4.934 4.550 -0.000 0.000 0.250 22 Y C 2.047 177.983 175.900 0.061 0.000 1.126 22 Y CA -0.729 57.418 58.100 0.078 0.000 1.231 22 Y CB -0.496 37.970 38.460 0.010 0.000 1.288 22 Y HN 0.208 nan 8.280 nan 0.000 0.537 23 G N 0.747 109.629 108.800 0.136 0.000 2.432 23 G HA2 -0.006 3.954 3.960 0.000 0.000 0.219 23 G HA3 -0.006 3.954 3.960 0.000 0.000 0.219 23 G C 1.129 176.091 174.900 0.103 0.000 1.135 23 G CA 1.108 46.275 45.100 0.112 0.000 0.767 23 G HN 0.372 nan 8.290 nan 0.000 0.550 24 A N -1.654 121.202 122.820 0.060 0.000 2.579 24 A HA 0.481 4.801 4.320 0.000 0.000 0.254 24 A C -0.384 177.246 177.584 0.077 0.000 0.873 24 A CA -0.633 51.449 52.037 0.075 0.000 1.106 24 A CB -0.230 nan 19.000 nan 0.000 1.222 24 A HN 0.199 nan 8.150 nan 0.000 0.470 25 Y N 1.381 121.670 120.300 -0.018 0.000 2.526 25 Y HA 0.364 4.914 4.550 0.000 0.000 0.330 25 Y C 1.319 177.200 175.900 -0.032 0.000 1.156 25 Y CA 1.590 59.672 58.100 -0.029 0.000 1.419 25 Y CB 0.270 38.733 38.460 0.004 0.000 1.250 25 Y HN 1.051 nan 8.280 nan 0.000 0.540 26 G N 3.322 111.907 108.800 -0.357 0.000 2.574 26 G HA2 -0.340 3.620 3.960 0.000 0.000 0.282 26 G HA3 -0.340 3.620 3.960 0.000 0.000 0.282 26 G C 0.692 175.493 174.900 -0.166 0.000 1.257 26 G CA 0.089 44.928 45.100 -0.435 0.000 0.956 26 G HN 0.899 nan 8.290 nan 0.000 0.560 27 c N 0.622 119.132 118.600 -0.150 0.000 2.926 27 c HA 0.342 4.913 4.570 0.000 0.000 0.272 27 c C 1.998 176.125 174.090 0.061 0.000 1.249 27 c CA 0.615 56.941 56.329 -0.006 0.000 1.691 27 c CB -0.997 41.491 42.510 -0.036 0.000 1.983 27 c HN 0.609 nan 8.230 nan 0.000 0.615 28 N N -0.750 117.999 118.700 0.082 0.000 2.266 28 N HA 0.071 4.811 4.740 0.000 0.000 0.217 28 N C -0.251 175.324 175.510 0.109 0.000 1.211 28 N CA 0.225 53.341 53.050 0.109 0.000 0.881 28 N CB 0.359 38.940 38.487 0.155 0.000 1.153 28 N HN 0.331 nan 8.380 nan 0.000 0.489 29 c N 2.426 121.111 118.600 0.143 0.000 2.416 29 c HA 0.726 5.296 4.570 0.000 0.000 0.355 29 c C 1.276 175.451 174.090 0.142 0.000 1.211 29 c CA -0.306 56.115 56.329 0.154 0.000 1.699 29 c CB -0.632 42.019 42.510 0.234 0.000 2.310 29 c HN 0.601 nan 8.230 nan 0.000 0.539 30 G N 2.313 111.183 108.800 0.117 0.000 2.278 30 G HA2 0.073 4.033 3.960 0.000 0.000 0.265 30 G HA3 0.073 4.033 3.960 0.000 0.000 0.265 30 G C -0.033 174.923 174.900 0.093 0.000 1.329 30 G CA -0.005 45.160 45.100 0.109 0.000 1.017 30 G HN 0.376 nan 8.290 nan 0.000 0.472 31 V N 1.076 121.042 119.914 0.086 0.000 3.354 31 V HA 0.269 4.389 4.120 0.000 0.000 0.258 31 V C 2.859 178.988 176.094 0.059 0.000 1.159 31 V CA 2.092 64.435 62.300 0.072 0.000 1.125 31 V CB -0.004 31.861 31.823 0.069 0.000 0.774 31 V HN 1.640 nan 8.190 nan 0.000 0.464 32 L N 0.739 121.999 121.223 0.061 0.000 2.873 32 L HA 0.670 5.010 4.340 0.000 0.000 0.252 32 L C 1.273 178.170 176.870 0.045 0.000 1.266 32 L CA 0.653 55.523 54.840 0.050 0.000 1.111 32 L CB -2.031 nan 42.059 nan 0.000 1.440 32 L HN 0.561 nan 8.230 nan 0.000 0.427 33 G N -0.172 108.653 108.800 0.041 0.000 2.641 33 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 33 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 33 G C 0.242 175.164 174.900 0.036 0.000 1.315 33 G CA 0.217 45.335 45.100 0.029 0.000 0.907 33 G HN 0.958 nan 8.290 nan 0.000 0.572 34 R N -0.348 120.169 120.500 0.029 0.000 2.553 34 R HA 0.676 5.016 4.340 0.000 0.000 0.263 34 R C 0.563 176.922 176.300 0.098 0.000 1.066 34 R CA 0.093 56.231 56.100 0.062 0.000 1.135 34 R CB 1.234 31.543 30.300 0.016 0.000 1.148 34 R HN 1.423 nan 8.270 nan 0.000 0.558 35 G N -1.292 107.598 108.800 0.151 0.000 2.601 35 G HA2 0.370 4.330 3.960 0.000 0.000 0.291 35 G HA3 0.370 4.330 3.960 0.000 0.000 0.291 35 G C -1.427 173.527 174.900 0.090 0.000 1.456 35 G CA -0.743 44.422 45.100 0.108 0.000 0.804 35 G HN 0.601 nan 8.290 nan 0.000 0.499 36 Q N 1.292 121.109 119.800 0.028 0.000 2.264 36 Q HA 0.411 4.751 4.340 0.000 0.000 0.296 36 Q C -1.763 174.180 176.000 -0.096 0.000 1.103 36 Q CA -0.511 55.262 55.803 -0.050 0.000 0.967 36 Q CB -0.841 nan 28.738 nan 0.000 1.090 36 Q HN 0.586 nan 8.270 nan 0.000 0.379 37 P HA -0.023 nan 4.420 nan 0.000 0.265 37 P C -0.447 176.763 177.300 -0.151 0.000 1.187 37 P CA 0.244 63.260 63.100 -0.141 0.000 0.766 37 P CB 0.765 32.353 31.700 -0.187 0.000 0.820 38 K N 1.117 121.399 120.400 -0.196 0.000 2.361 38 K HA 0.059 4.379 4.320 0.000 0.000 0.194 38 K C 0.496 177.065 176.600 -0.053 0.000 1.032 38 K CA 0.497 56.636 56.287 -0.247 0.000 1.048 38 K CB 0.167 32.247 32.500 -0.700 0.000 0.842 38 K HN 0.657 nan 8.250 nan 0.000 0.526 39 D N -2.496 117.911 120.400 0.012 0.000 2.893 39 D HA 0.075 4.715 4.640 0.000 0.000 0.346 39 D C 0.411 176.748 176.300 0.062 0.000 1.402 39 D CA -0.191 53.860 54.000 0.085 0.000 0.815 39 D CB 0.121 41.049 40.800 0.213 0.000 1.403 39 D HN -0.170 nan 8.370 nan 0.000 0.484 40 A N 0.102 122.959 122.820 0.062 0.000 1.851 40 A HA -0.120 4.200 4.320 0.000 0.000 0.216 40 A C 2.016 179.619 177.584 0.032 0.000 1.195 40 A CA 3.231 55.289 52.037 0.036 0.000 0.622 40 A CB -1.565 17.456 19.000 0.035 0.000 0.831 40 A HN 0.651 nan 8.150 nan 0.000 0.444 41 T N -0.193 114.384 114.554 0.039 0.000 2.624 41 T HA -0.213 4.137 4.350 0.000 0.000 0.268 41 T C 1.722 176.418 174.700 -0.007 0.000 1.041 41 T CA 1.930 64.012 62.100 -0.031 0.000 1.159 41 T CB -0.546 68.199 68.868 -0.205 0.000 0.863 41 T HN 0.582 nan 8.240 nan 0.000 0.434 42 D N 0.286 120.747 120.400 0.101 0.000 2.182 42 D HA -0.099 4.541 4.640 0.000 0.000 0.201 42 D C 2.279 178.625 176.300 0.076 0.000 0.986 42 D CA 0.810 54.887 54.000 0.128 0.000 0.847 42 D CB -0.149 40.716 40.800 0.109 0.000 0.942 42 D HN 0.107 nan 8.370 nan 0.000 0.467 43 R N -0.087 120.435 120.500 0.036 0.000 2.096 43 R HA -0.048 4.292 4.340 0.000 0.000 0.235 43 R C 2.187 178.538 176.300 0.085 0.000 1.127 43 R CA 1.413 57.528 56.100 0.024 0.000 0.968 43 R CB -1.058 29.227 30.300 -0.024 0.000 0.861 43 R HN 0.250 nan 8.270 nan 0.000 0.440 44 c N -0.825 117.796 118.600 0.034 0.000 2.413 44 c HA -0.152 4.418 4.570 0.000 0.000 0.276 44 c C 2.841 176.945 174.090 0.023 0.000 1.236 44 c CA 0.980 57.310 56.329 0.002 0.000 1.735 44 c CB -1.244 41.220 42.510 -0.077 0.000 2.031 44 c HN 0.659 nan 8.230 nan 0.000 0.474 45 c N -0.827 117.792 118.600 0.031 0.000 2.419 45 c HA -0.117 4.453 4.570 0.000 0.000 0.281 45 c C 2.486 176.637 174.090 0.102 0.000 1.336 45 c CA 0.908 57.270 56.329 0.056 0.000 1.770 45 c CB -1.709 40.842 42.510 0.069 0.000 1.929 45 c HN 0.724 nan 8.230 nan 0.000 0.509 46 Y N 1.536 121.835 120.300 -0.002 0.000 2.133 46 Y HA -0.164 4.386 4.550 0.000 0.000 0.287 46 Y C 2.396 178.287 175.900 -0.015 0.000 1.134 46 Y CA 1.866 59.961 58.100 -0.009 0.000 1.133 46 Y CB -0.453 38.002 38.460 -0.008 0.000 0.987 46 Y HN 0.087 nan 8.280 nan 0.000 0.502 47 V N 0.683 120.710 119.914 0.188 0.000 2.332 47 V HA -0.357 3.763 4.120 0.000 0.000 0.248 47 V C 2.445 178.529 176.094 -0.016 0.000 1.055 47 V CA 2.400 64.746 62.300 0.077 0.000 1.038 47 V CB -1.032 30.854 31.823 0.104 0.000 0.651 47 V HN 0.614 nan 8.190 nan 0.000 0.450 48 H N 0.587 119.572 119.070 -0.141 0.000 2.319 48 H HA -0.172 4.384 4.556 0.000 0.000 0.299 48 H C 2.417 177.513 175.328 -0.386 0.000 1.092 48 H CA 1.916 57.805 56.048 -0.265 0.000 1.302 48 H CB 0.185 29.766 29.762 -0.302 0.000 1.373 48 H HN 0.361 nan 8.280 nan 0.000 0.497 49 K N -0.169 120.018 120.400 -0.356 0.000 2.147 49 K HA -0.103 4.217 4.320 0.000 0.000 0.205 49 K C 2.420 178.865 176.600 -0.258 0.000 1.049 49 K CA 1.067 57.129 56.287 -0.376 0.000 0.936 49 K CB 0.011 32.372 32.500 -0.232 0.000 0.722 49 K HN 0.329 nan 8.250 nan 0.000 0.446 50 c N -0.010 118.429 118.600 -0.269 0.000 2.450 50 c HA -0.083 4.487 4.570 0.000 0.000 0.279 50 c C 2.946 176.975 174.090 -0.101 0.000 1.335 50 c CA -0.002 56.205 56.329 -0.203 0.000 1.749 50 c CB -0.798 41.569 42.510 -0.239 0.000 1.963 50 c HN 0.647 nan 8.230 nan 0.000 0.501 51 c N -0.197 118.346 118.600 -0.095 0.000 2.446 51 c HA -0.111 4.459 4.570 0.000 0.000 0.277 51 c C 2.596 176.728 174.090 0.071 0.000 1.275 51 c CA 0.954 57.273 56.329 -0.016 0.000 1.727 51 c CB -1.462 41.046 42.510 -0.004 0.000 2.010 51 c HN 0.648 nan 8.230 nan 0.000 0.486 52 Y N 1.434 121.625 120.300 -0.182 0.000 2.224 52 Y HA 0.007 4.557 4.550 0.000 0.000 0.289 52 Y C 1.721 177.556 175.900 -0.109 0.000 1.146 52 Y CA 1.411 59.411 58.100 -0.166 0.000 1.182 52 Y CB -0.943 37.382 38.460 -0.225 0.000 0.983 52 Y HN 0.471 nan 8.280 nan 0.000 0.524 58 L N 2.986 124.197 121.223 -0.020 0.000 2.360 58 L HA 0.206 4.546 4.340 0.000 0.000 0.276 58 L C 0.594 177.441 176.870 -0.037 0.000 1.121 58 L CA 0.972 55.789 54.840 -0.038 0.000 0.845 58 L CB 0.448 42.461 42.059 -0.077 0.000 1.143 58 L HN 0.207 nan 8.230 nan 0.000 0.452 59 T N -1.123 113.414 114.554 -0.030 0.000 2.809 59 T HA 0.624 4.974 4.350 0.000 0.000 0.296 59 T C 0.727 175.413 174.700 -0.023 0.000 1.015 59 T CA 0.029 62.114 62.100 -0.024 0.000 0.954 59 T CB 1.609 70.467 68.868 -0.017 0.000 0.950 59 T HN 0.936 nan 8.240 nan 0.000 0.450 60 G N 1.761 110.546 108.800 -0.024 0.000 2.195 60 G HA2 -0.182 3.778 3.960 0.000 0.000 0.224 60 G HA3 -0.182 3.778 3.960 0.000 0.000 0.224 60 G C 0.361 175.248 174.900 -0.021 0.000 0.990 60 G CA 0.107 45.195 45.100 -0.019 0.000 0.639 60 G HN 1.739 nan 8.290 nan 0.000 0.514 68 P HA -0.063 nan 4.420 nan 0.000 0.222 68 P C 0.949 178.181 177.300 -0.112 0.000 1.147 68 P CA 1.132 64.022 63.100 -0.350 0.000 0.790 68 P CB 0.493 31.576 31.700 -1.029 0.000 0.780 69 K N -0.203 120.160 120.400 -0.061 0.000 2.005 69 K HA -0.010 4.310 4.320 0.000 0.000 0.206 69 K C 1.960 178.567 176.600 0.011 0.000 1.044 69 K CA 1.189 57.482 56.287 0.009 0.000 0.942 69 K CB -0.145 32.364 32.500 0.015 0.000 0.727 69 K HN 0.085 nan 8.250 nan 0.000 0.439 70 K N 0.796 121.193 120.400 -0.005 0.000 2.044 70 K HA 0.007 4.328 4.320 0.000 0.000 0.204 70 K C 0.030 176.629 176.600 -0.002 0.000 1.045 70 K CA 0.470 56.756 56.287 -0.002 0.000 0.951 70 K CB -0.058 32.439 32.500 -0.005 0.000 0.738 70 K HN 0.049 nan 8.250 nan 0.000 0.443 71 D N 2.529 122.928 120.400 -0.001 0.000 2.451 71 D HA 0.005 4.645 4.640 0.000 0.000 0.254 71 D C 0.014 176.324 176.300 0.016 0.000 1.204 71 D CA 0.695 54.706 54.000 0.017 0.000 0.896 71 D CB 0.438 41.257 40.800 0.031 0.000 1.136 71 D HN 0.035 nan 8.370 nan 0.000 0.499 72 R N 1.726 122.224 120.500 -0.004 0.000 2.549 72 R HA 0.529 4.869 4.340 0.000 0.000 0.267 72 R C -0.388 175.915 176.300 0.005 0.000 1.045 72 R CA -0.732 55.315 56.100 -0.089 0.000 1.115 72 R CB 0.991 31.267 30.300 -0.039 0.000 1.121 72 R HN 0.484 nan 8.270 nan 0.000 0.543 73 Y N -3.058 117.308 120.300 0.111 0.000 2.670 73 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 73 Y C -1.090 174.909 175.900 0.165 0.000 1.185 73 Y CA -1.419 56.745 58.100 0.107 0.000 1.053 73 Y CB 0.860 39.367 38.460 0.080 0.000 1.298 73 Y HN 0.313 nan 8.280 nan 0.000 0.459 74 S N 1.511 117.483 115.700 0.453 0.000 2.508 74 S HA 0.676 5.146 4.470 0.000 0.000 0.284 74 S C -1.500 173.375 174.600 0.459 0.000 1.192 74 S CA -0.542 57.868 58.200 0.350 0.000 1.070 74 S CB 0.368 63.681 63.200 0.188 0.000 1.004 74 S HN 0.797 nan 8.310 nan 0.000 0.493 75 Y N -0.447 119.978 120.300 0.207 0.000 2.641 75 Y HA 0.700 5.250 4.550 -0.000 0.000 0.333 75 Y C -0.882 175.104 175.900 0.144 0.000 1.174 75 Y CA -1.216 56.989 58.100 0.173 0.000 1.057 75 Y CB 0.445 39.041 38.460 0.226 0.000 1.322 75 Y HN 0.605 nan 8.280 nan 0.000 0.457 76 S N 1.930 117.640 115.700 0.017 0.000 2.634 76 S HA 0.526 4.996 4.470 0.000 0.000 0.296 76 S C -1.806 172.889 174.600 0.159 0.000 1.104 76 S CA -0.684 57.472 58.200 -0.073 0.000 0.920 76 S CB 2.192 65.396 63.200 0.007 0.000 1.111 76 S HN 1.157 nan 8.310 nan 0.000 0.493 77 W N 2.364 123.612 121.300 -0.086 0.000 2.394 77 W HA 0.429 5.089 4.660 -0.000 0.000 0.312 77 W C -1.455 175.061 176.519 -0.004 0.000 0.981 77 W CA -0.634 56.715 57.345 0.007 0.000 1.519 77 W CB 0.628 30.088 29.460 -0.000 0.000 1.304 77 W HN 0.679 nan 8.180 nan 0.000 0.412 78 K N 5.569 125.903 120.400 -0.111 0.000 2.265 78 K HA 0.114 4.434 4.320 0.000 0.000 0.267 78 K C -0.073 176.337 176.600 -0.317 0.000 0.994 78 K CA -0.543 55.647 56.287 -0.161 0.000 0.860 78 K CB 1.262 33.717 32.500 -0.075 0.000 1.099 78 K HN 0.326 nan 8.250 nan 0.000 0.448 79 D N 3.378 123.596 120.400 -0.304 0.000 2.689 79 D HA -0.182 4.458 4.640 0.000 0.000 0.237 79 D C -0.742 175.252 176.300 -0.510 0.000 1.148 79 D CA 0.999 54.815 54.000 -0.306 0.000 0.656 79 D CB -0.645 40.039 40.800 -0.192 0.000 1.050 79 D HN 0.787 nan 8.370 nan 0.000 0.426 80 K N -1.824 117.990 120.400 -0.977 0.000 3.071 80 K HA -0.202 4.119 4.320 0.000 0.000 0.265 80 K C -0.409 175.391 176.600 -1.333 0.000 1.060 80 K CA 1.175 56.547 56.287 -1.526 0.000 0.767 80 K CB -1.636 30.532 32.500 -0.554 0.000 1.241 80 K HN 0.286 nan 8.250 nan 0.000 0.486 81 T N 0.608 114.522 114.554 -1.068 0.000 2.916 81 T HA 0.500 4.850 4.350 0.000 0.000 0.298 81 T C 0.179 174.805 174.700 -0.123 0.000 1.031 81 T CA -0.768 61.072 62.100 -0.433 0.000 0.993 81 T CB 1.630 70.359 68.868 -0.233 0.000 1.045 81 T HN 0.127 nan 8.240 nan 0.000 0.454 82 I N 2.827 123.491 120.570 0.156 0.000 2.416 82 I HA 0.328 4.499 4.170 0.000 0.000 0.288 82 I C -0.405 175.831 176.117 0.199 0.000 1.051 82 I CA -0.435 61.074 61.300 0.348 0.000 1.375 82 I CB 0.830 39.005 38.000 0.291 0.000 1.407 82 I HN 0.245 nan 8.210 nan 0.000 0.516 83 V N 6.382 126.447 119.914 0.251 0.000 2.380 83 V HA 0.196 4.316 4.120 0.000 0.000 0.286 83 V C -0.028 176.182 176.094 0.194 0.000 1.015 83 V CA -0.711 61.680 62.300 0.151 0.000 0.834 83 V CB 1.232 33.109 31.823 0.090 0.000 1.009 83 V HN 0.835 nan 8.190 nan 0.000 0.428 84 c N 3.535 122.213 118.600 0.129 0.000 2.662 84 c HA 0.570 5.140 4.570 0.000 0.000 0.420 84 c C 1.323 175.468 174.090 0.092 0.000 1.314 84 c CA 0.325 56.719 56.329 0.108 0.000 1.963 84 c CB 0.195 42.696 42.510 -0.016 0.000 2.686 84 c HN 1.106 nan 8.230 nan 0.000 0.609 85 G N 2.798 111.664 108.800 0.111 0.000 4.849 85 G HA2 0.300 4.260 3.960 0.000 0.000 0.247 85 G HA3 0.300 4.260 3.960 0.000 0.000 0.247 85 G C -0.474 174.472 174.900 0.077 0.000 1.128 85 G CA -0.062 45.087 45.100 0.082 0.000 0.864 85 G HN 0.674 nan 8.290 nan 0.000 0.567 86 E N 0.202 120.434 120.200 0.054 0.000 2.212 86 E HA 0.239 4.589 4.350 0.000 0.000 0.270 86 E C 0.283 176.901 176.600 0.030 0.000 0.956 86 E CA -0.831 55.601 56.400 0.053 0.000 0.825 86 E CB 2.162 31.890 29.700 0.046 0.000 1.167 86 E HN 0.228 nan 8.360 nan 0.000 0.400 87 N N 1.956 120.676 118.700 0.032 0.000 2.368 87 N HA -0.097 4.644 4.740 0.000 0.000 0.176 87 N C 0.531 176.050 175.510 0.015 0.000 1.021 87 N CA 0.280 53.342 53.050 0.021 0.000 0.888 87 N CB 0.286 38.787 38.487 0.023 0.000 0.995 87 N HN 0.424 nan 8.380 nan 0.000 0.437 91 c N 0.159 118.748 118.600 -0.018 0.000 2.446 91 c HA -0.018 4.552 4.570 0.000 0.000 0.277 91 c C 2.283 176.351 174.090 -0.037 0.000 1.275 91 c CA 0.854 57.167 56.329 -0.027 0.000 1.727 91 c CB -1.244 41.253 42.510 -0.022 0.000 2.010 91 c HN 0.225 nan 8.230 nan 0.000 0.486 92 L N 1.300 122.512 121.223 -0.019 0.000 2.141 92 L HA -0.028 4.312 4.340 0.000 0.000 0.209 92 L C 2.432 179.233 176.870 -0.114 0.000 1.094 92 L CA 1.810 56.642 54.840 -0.013 0.000 0.763 92 L CB -0.831 41.264 42.059 0.059 0.000 0.908 92 L HN 0.338 nan 8.230 nan 0.000 0.437 93 K N 0.200 120.550 120.400 -0.084 0.000 2.031 93 K HA -0.186 4.134 4.320 0.000 0.000 0.205 93 K C 2.090 178.610 176.600 -0.133 0.000 1.049 93 K CA 1.674 57.896 56.287 -0.108 0.000 0.939 93 K CB -0.294 32.175 32.500 -0.050 0.000 0.717 93 K HN 0.326 nan 8.250 nan 0.000 0.438 94 E N -0.189 119.959 120.200 -0.087 0.000 2.085 94 E HA -0.195 4.155 4.350 0.000 0.000 0.194 94 E C 1.903 178.455 176.600 -0.081 0.000 0.994 94 E CA 1.251 57.611 56.400 -0.066 0.000 0.801 94 E CB -0.193 29.484 29.700 -0.039 0.000 0.743 94 E HN 0.271 nan 8.360 nan 0.000 0.453 95 L N 0.971 122.125 121.223 -0.115 0.000 2.012 95 L HA -0.184 4.157 4.340 0.000 0.000 0.210 95 L C 2.482 179.222 176.870 -0.218 0.000 1.073 95 L CA 2.054 56.828 54.840 -0.111 0.000 0.748 95 L CB -1.125 40.875 42.059 -0.097 0.000 0.891 95 L HN 0.389 nan 8.230 nan 0.000 0.431 96 c N 0.001 118.267 118.600 -0.556 0.000 2.425 96 c HA -0.110 4.460 4.570 0.000 0.000 0.277 96 c C 2.671 176.581 174.090 -0.301 0.000 1.280 96 c CA 0.925 56.765 56.329 -0.815 0.000 1.744 96 c CB -0.971 40.992 42.510 -0.911 0.000 1.989 96 c HN 0.627 nan 8.230 nan 0.000 0.491 97 E N -0.246 119.850 120.200 -0.175 0.000 2.208 97 E HA -0.124 4.227 4.350 0.000 0.000 0.193 97 E C 2.254 178.847 176.600 -0.011 0.000 0.988 97 E CA 1.199 57.554 56.400 -0.076 0.000 0.828 97 E CB -0.572 29.097 29.700 -0.052 0.000 0.763 97 E HN 0.762 nan 8.360 nan 0.000 0.478 98 c N 1.273 119.899 118.600 0.044 0.000 2.453 98 c HA -0.106 4.464 4.570 0.000 0.000 0.277 98 c C 2.222 176.444 174.090 0.219 0.000 1.262 98 c CA 0.594 57.019 56.329 0.160 0.000 1.718 98 c CB -0.640 42.032 42.510 0.271 0.000 2.031 98 c HN 0.388 nan 8.230 nan 0.000 0.480 99 D N 0.543 121.069 120.400 0.209 0.000 2.144 99 D HA -0.123 4.517 4.640 0.000 0.000 0.200 99 D C 2.146 178.406 176.300 -0.067 0.000 0.978 99 D CA 1.004 55.074 54.000 0.117 0.000 0.833 99 D CB -0.473 40.436 40.800 0.182 0.000 0.961 99 D HN 0.543 nan 8.370 nan 0.000 0.470 100 K N 0.820 121.181 120.400 -0.065 0.000 2.026 100 K HA -0.096 4.225 4.320 0.000 0.000 0.208 100 K C 2.018 178.579 176.600 -0.064 0.000 1.048 100 K CA 1.295 57.539 56.287 -0.071 0.000 0.929 100 K CB -0.052 32.418 32.500 -0.050 0.000 0.713 100 K HN 0.012 nan 8.250 nan 0.000 0.439 101 A N 0.842 123.634 122.820 -0.047 0.000 1.940 101 A HA -0.137 4.183 4.320 0.000 0.000 0.219 101 A C 2.232 179.758 177.584 -0.095 0.000 1.176 101 A CA 1.754 53.764 52.037 -0.045 0.000 0.631 101 A CB -0.750 18.244 19.000 -0.011 0.000 0.814 101 A HN 0.274 nan 8.150 nan 0.000 0.446 102 V N -0.561 119.247 119.914 -0.176 0.000 2.488 102 V HA -0.034 4.086 4.120 0.000 0.000 0.246 102 V C 2.744 178.663 176.094 -0.292 0.000 1.046 102 V CA 1.902 64.025 62.300 -0.295 0.000 1.053 102 V CB -0.568 30.861 31.823 -0.655 0.000 0.679 102 V HN 0.598 nan 8.190 nan 0.000 0.458 103 A N 0.132 122.798 122.820 -0.257 0.000 1.877 103 A HA -0.178 4.143 4.320 0.000 0.000 0.216 103 A C 2.110 179.605 177.584 -0.148 0.000 1.186 103 A CA 2.224 54.128 52.037 -0.222 0.000 0.620 103 A CB -0.630 18.276 19.000 -0.156 0.000 0.822 103 A HN 0.560 nan 8.150 nan 0.000 0.443 104 I N -0.940 119.576 120.570 -0.090 0.000 2.226 104 I HA -0.306 3.864 4.170 0.000 0.000 0.245 104 I C 2.707 178.786 176.117 -0.063 0.000 1.100 104 I CA 1.277 62.549 61.300 -0.047 0.000 1.374 104 I CB -0.390 37.596 38.000 -0.024 0.000 1.057 104 I HN 0.570 nan 8.210 nan 0.000 0.413 105 c N 1.161 119.709 118.600 -0.087 0.000 2.432 105 c HA -0.152 4.418 4.570 0.000 0.000 0.277 105 c C 2.770 176.804 174.090 -0.094 0.000 1.249 105 c CA 0.866 57.148 56.329 -0.078 0.000 1.725 105 c CB -1.010 41.451 42.510 -0.083 0.000 2.028 105 c HN 0.406 nan 8.230 nan 0.000 0.477 106 L N 0.482 121.601 121.223 -0.173 0.000 2.042 106 L HA -0.160 4.180 4.340 0.000 0.000 0.210 106 L C 2.953 179.773 176.870 -0.084 0.000 1.076 106 L CA 2.048 56.763 54.840 -0.209 0.000 0.749 106 L CB -0.843 40.895 42.059 -0.536 0.000 0.893 106 L HN 0.426 nan 8.230 nan 0.000 0.432 107 R N 0.616 121.070 120.500 -0.076 0.000 2.075 107 R HA -0.161 4.179 4.340 0.000 0.000 0.232 107 R C 2.002 178.303 176.300 0.001 0.000 1.126 107 R CA 1.419 57.508 56.100 -0.018 0.000 0.963 107 R CB -0.071 30.225 30.300 -0.007 0.000 0.858 107 R HN 0.415 nan 8.270 nan 0.000 0.435 108 E N -0.088 120.107 120.200 -0.009 0.000 2.268 108 E HA -0.106 4.244 4.350 0.000 0.000 0.195 108 E C 0.580 177.189 176.600 0.014 0.000 0.995 108 E CA 0.639 57.040 56.400 0.002 0.000 0.836 108 E CB 0.058 29.754 29.700 -0.006 0.000 0.763 108 E HN 0.420 nan 8.360 nan 0.000 0.491 109 N N 0.351 119.063 118.700 0.021 0.000 2.238 109 N HA 0.107 4.847 4.740 0.000 0.000 0.222 109 N C 1.115 176.678 175.510 0.088 0.000 1.133 109 N CA 0.020 53.097 53.050 0.044 0.000 0.854 109 N CB 0.647 39.155 38.487 0.035 0.000 1.041 109 N HN 0.146 nan 8.380 nan 0.000 0.510 110 L N 0.248 121.519 121.223 0.080 0.000 2.265 110 L HA -0.049 4.291 4.340 0.000 0.000 0.215 110 L C 2.303 179.230 176.870 0.095 0.000 1.117 110 L CA 0.859 55.757 54.840 0.096 0.000 0.782 110 L CB -0.295 41.787 42.059 0.038 0.000 0.914 110 L HN 0.213 nan 8.230 nan 0.000 0.441 111 G N -1.064 107.777 108.800 0.070 0.000 2.498 111 G HA2 -0.221 3.740 3.960 0.000 0.000 0.219 111 G HA3 -0.221 3.740 3.960 0.000 0.000 0.219 111 G C 1.245 176.188 174.900 0.072 0.000 1.119 111 G CA 1.271 46.406 45.100 0.058 0.000 0.766 111 G HN 0.461 nan 8.290 nan 0.000 0.552 112 T N -4.044 110.570 114.554 0.099 0.000 3.337 112 T HA 0.274 4.624 4.350 0.000 0.000 0.299 112 T C 0.020 174.806 174.700 0.143 0.000 0.998 112 T CA -0.824 61.333 62.100 0.095 0.000 0.948 112 T CB -0.303 68.607 68.868 0.070 0.000 1.170 112 T HN 0.101 nan 8.240 nan 0.000 0.508 113 Y N 2.724 123.055 120.300 0.051 0.000 2.526 113 Y HA 0.421 4.971 4.550 0.000 0.000 0.330 113 Y C 0.263 176.223 175.900 0.100 0.000 1.156 113 Y CA 0.320 58.472 58.100 0.087 0.000 1.419 113 Y CB -0.086 38.385 38.460 0.018 0.000 1.250 113 Y HN 0.473 nan 8.280 nan 0.000 0.540 114 N N 5.472 124.101 118.700 -0.119 0.000 2.479 114 N HA 0.228 4.968 4.740 0.000 0.000 0.261 114 N C 0.446 175.801 175.510 -0.258 0.000 0.979 114 N CA -0.636 52.288 53.050 -0.210 0.000 0.930 114 N CB 0.720 nan 38.487 nan 0.000 1.172 114 N HN 0.777 nan 8.380 nan 0.000 0.499 115 K N 0.288 120.692 120.400 0.007 0.000 2.209 115 K HA -0.084 4.236 4.320 0.000 0.000 0.204 115 K C 0.949 177.531 176.600 -0.030 0.000 1.048 115 K CA 0.890 57.234 56.287 0.094 0.000 0.940 115 K CB 0.112 32.709 32.500 0.161 0.000 0.729 115 K HN 0.398 nan 8.250 nan 0.000 0.451 116 K N 0.275 120.589 120.400 -0.143 0.000 2.585 116 K HA -0.103 4.217 4.320 0.000 0.000 0.194 116 K C 1.131 177.735 176.600 0.007 0.000 1.037 116 K CA 1.136 57.364 56.287 -0.097 0.000 0.964 116 K CB -0.129 32.265 32.500 -0.176 0.000 0.787 116 K HN 0.494 nan 8.250 nan 0.000 0.488 117 Y N -0.565 119.554 120.300 -0.302 0.000 2.444 117 Y HA 0.152 4.702 4.550 0.001 0.000 0.252 117 Y C 2.027 177.580 175.900 -0.578 0.000 1.091 117 Y CA -0.622 57.147 58.100 -0.552 0.000 1.276 117 Y CB 0.435 38.189 38.460 -1.176 0.000 1.170 117 Y HN -0.029 nan 8.280 nan 0.000 0.517 118 R N 0.490 120.842 120.500 -0.245 0.000 2.159 118 R HA -0.245 4.095 4.340 0.000 0.000 0.249 118 R C 0.070 176.105 176.300 -0.441 0.000 1.136 118 R CA 2.176 58.117 56.100 -0.266 0.000 0.951 118 R CB -0.425 29.739 30.300 -0.226 0.000 0.876 118 R HN 0.354 nan 8.270 nan 0.000 0.440 119 Y N -1.201 119.134 120.300 0.059 0.000 2.713 119 Y HA 0.190 4.740 4.550 0.000 0.000 0.269 119 Y C 0.161 176.108 175.900 0.079 0.000 1.106 119 Y CA -0.599 57.544 58.100 0.071 0.000 1.174 119 Y CB -0.285 38.209 38.460 0.057 0.000 1.186 119 Y HN 0.100 nan 8.280 nan 0.000 0.555 120 H N 1.894 120.993 119.070 0.048 0.000 3.115 120 H HA -0.008 4.549 4.556 0.000 0.000 0.324 120 H C -0.186 175.192 175.328 0.084 0.000 1.007 120 H CA 0.603 56.673 56.048 0.036 0.000 1.385 120 H CB 0.834 30.516 29.762 -0.134 0.000 1.351 120 H HN 0.355 nan 8.280 nan 0.000 0.592 121 L N 7.319 128.349 121.223 -0.323 0.000 2.433 121 L HA -0.016 4.325 4.340 0.000 0.000 0.284 121 L C 1.924 178.689 176.870 -0.176 0.000 1.120 121 L CA -0.052 54.696 54.840 -0.154 0.000 0.879 121 L CB 0.406 42.457 42.059 -0.013 0.000 1.232 121 L HN 0.618 nan 8.230 nan 0.000 0.454 122 K N 2.835 123.232 120.400 -0.006 0.000 2.218 122 K HA -0.079 4.241 4.320 0.000 0.000 0.205 122 K C -1.371 175.229 176.600 0.000 0.000 1.046 122 K CA 0.523 56.853 56.287 0.071 0.000 0.933 122 K CB -0.731 31.810 32.500 0.069 0.000 0.728 122 K HN 0.481 nan 8.250 nan 0.000 0.454 126 c N 2.545 121.292 118.600 0.244 0.000 2.657 126 c HA 0.376 4.946 4.570 0.000 0.000 0.404 126 c C 1.059 175.210 174.090 0.101 0.000 1.291 126 c CA -0.390 56.043 56.329 0.173 0.000 2.218 126 c CB 0.381 42.975 42.510 0.140 0.000 2.687 126 c HN 0.174 nan 8.230 nan 0.000 0.634 130 A N 2.327 125.199 122.820 0.087 0.000 2.295 130 A HA 0.480 4.800 4.320 0.000 0.000 0.318 130 A C -0.743 176.927 177.584 0.143 0.000 1.134 130 A CA -0.529 51.595 52.037 0.145 0.000 0.827 130 A CB 0.624 19.797 19.000 0.288 0.000 1.136 130 A HN 0.698 nan 8.150 nan 0.000 0.493 131 D N 2.004 122.498 120.400 0.156 0.000 2.382 131 D HA 0.321 4.961 4.640 0.000 0.000 0.240 131 D C -1.973 174.429 176.300 0.170 0.000 1.146 131 D CA -0.483 53.596 54.000 0.132 0.000 0.897 131 D CB 0.313 41.178 40.800 0.107 0.000 1.197 131 D HN 0.348 nan 8.370 nan 0.000 0.432 132 P HA 0.089 nan 4.420 nan 0.000 0.275 132 P C 0.057 177.393 177.300 0.059 0.000 1.228 132 P CA -0.450 62.685 63.100 0.057 0.000 0.786 132 P CB 0.591 32.311 31.700 0.034 0.000 0.927 133 c N 0.000 118.594 118.600 -0.010 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.308 56.329 -0.035 0.000 1.963 133 c CB 0.000 42.447 42.510 -0.106 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568