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 1m1f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERGEIWLVS LDPTAGHEQQ GTRPVLIVTP AAFNRVTRLP VVVPVTSXXX DATA SEQUENCE FARTAGFAVS LDGVGIRTTG VVRCDQPRTI DMKARGGKRL ERVPETIMNE DATA SEQUENCE VLGRLSTILT 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 0.000 176.367 176.300 0.112 0.000 1.140 1 M CA 0.000 55.407 55.300 0.178 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 E N 2.528 122.817 120.200 0.150 0.000 2.248 2 E HA 0.417 4.767 4.350 -0.001 0.000 0.272 2 E C -0.732 175.917 176.600 0.081 0.000 1.008 2 E CA -0.795 55.664 56.400 0.098 0.000 0.856 2 E CB 1.939 31.696 29.700 0.094 0.000 1.120 2 E HN 0.788 nan 8.360 nan 0.000 0.397 3 R N 0.105 120.628 120.500 0.039 0.000 2.583 3 R HA 0.065 4.405 4.340 -0.001 0.000 0.274 3 R C 0.845 177.172 176.300 0.045 0.000 0.998 3 R CA 1.481 57.593 56.100 0.019 0.000 1.081 3 R CB -0.132 30.165 30.300 -0.005 0.000 0.940 3 R HN 0.776 nan 8.270 nan 0.000 0.413 4 G N 2.353 111.181 108.800 0.048 0.000 2.195 4 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.246 4 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.246 4 G C -0.263 174.692 174.900 0.091 0.000 0.984 4 G CA 0.263 45.397 45.100 0.057 0.000 0.633 4 G HN 0.664 nan 8.290 nan 0.000 0.525 5 E N 0.008 120.299 120.200 0.150 0.000 2.343 5 E HA 0.555 4.905 4.350 -0.001 0.000 0.269 5 E C 0.220 176.987 176.600 0.278 0.000 1.047 5 E CA -0.362 56.174 56.400 0.227 0.000 0.874 5 E CB 1.256 31.212 29.700 0.426 0.000 1.033 5 E HN 0.369 nan 8.360 nan 0.000 0.409 6 I N 2.683 123.372 120.570 0.199 0.000 2.336 6 I HA 0.247 4.417 4.170 -0.001 0.000 0.292 6 I C -0.858 175.374 176.117 0.193 0.000 0.991 6 I CA -0.525 60.889 61.300 0.191 0.000 1.227 6 I CB 0.640 38.688 38.000 0.079 0.000 1.366 6 I HN 0.363 nan 8.210 nan 0.000 0.466 7 W N 6.535 127.839 121.300 0.006 0.000 2.736 7 W HA 0.482 5.142 4.660 -0.000 0.000 0.335 7 W C -0.745 175.778 176.519 0.007 0.000 1.059 7 W CA -0.732 56.617 57.345 0.007 0.000 1.226 7 W CB 1.324 30.790 29.460 0.009 0.000 1.416 7 W HN 0.155 nan 8.180 nan 0.000 0.505 8 L N 4.394 125.721 121.223 0.174 0.000 2.281 8 L HA 0.750 5.090 4.340 -0.001 0.000 0.285 8 L C -0.833 176.124 176.870 0.146 0.000 1.074 8 L CA -0.410 54.500 54.840 0.116 0.000 0.817 8 L CB 0.530 42.619 42.059 0.050 0.000 1.168 8 L HN 0.274 nan 8.230 nan 0.000 0.434 9 V N 4.039 124.023 119.914 0.116 0.000 3.048 9 V HA 0.453 4.572 4.120 -0.001 0.000 0.303 9 V C -0.652 175.479 176.094 0.062 0.000 1.214 9 V CA -0.515 61.845 62.300 0.100 0.000 0.984 9 V CB 2.689 34.579 31.823 0.112 0.000 1.054 9 V HN 0.835 nan 8.190 nan 0.000 0.430 10 S N 4.608 120.337 115.700 0.049 0.000 2.505 10 S HA 0.395 4.864 4.470 -0.001 0.000 0.276 10 S C 0.638 175.253 174.600 0.026 0.000 1.274 10 S CA -0.321 57.899 58.200 0.033 0.000 1.053 10 S CB 0.377 63.593 63.200 0.027 0.000 0.919 10 S HN 0.642 nan 8.310 nan 0.000 0.490 11 L N 3.315 124.551 121.223 0.021 0.000 2.607 11 L HA 0.266 4.605 4.340 -0.001 0.000 0.228 11 L C 0.298 177.174 176.870 0.010 0.000 1.123 11 L CA -0.079 54.769 54.840 0.015 0.000 0.890 11 L CB -0.025 42.043 42.059 0.014 0.000 1.103 11 L HN 0.527 nan 8.230 nan 0.000 0.468 12 D N 1.163 121.570 120.400 0.011 0.000 2.329 12 D HA 0.284 4.924 4.640 -0.001 0.000 0.246 12 D C -1.918 174.386 176.300 0.006 0.000 1.111 12 D CA -0.932 53.072 54.000 0.007 0.000 0.941 12 D CB 0.771 41.576 40.800 0.007 0.000 1.169 12 D HN -0.046 nan 8.370 nan 0.000 0.441 13 P HA 0.298 nan 4.420 nan 0.000 0.278 13 P C -0.469 176.831 177.300 0.000 0.000 1.258 13 P CA -0.451 62.649 63.100 0.001 0.000 0.811 13 P CB 0.929 32.629 31.700 -0.000 0.000 1.063 14 T N -3.165 111.388 114.554 -0.001 0.000 2.838 14 T HA 0.818 5.168 4.350 -0.001 0.000 0.292 14 T C -1.041 173.656 174.700 -0.006 0.000 1.113 14 T CA -0.934 61.165 62.100 -0.001 0.000 1.008 14 T CB 1.427 70.296 68.868 0.001 0.000 1.259 14 T HN 0.518 nan 8.240 nan 0.000 0.520 15 A N -0.123 122.694 122.820 -0.005 0.000 2.374 15 A HA 0.931 5.251 4.320 -0.001 0.000 0.317 15 A C 1.024 178.597 177.584 -0.018 0.000 1.094 15 A CA 0.048 52.078 52.037 -0.012 0.000 0.765 15 A CB 0.695 19.692 19.000 -0.005 0.000 1.268 15 A HN 2.349 nan 8.150 nan 0.000 0.438 16 G N 1.105 109.873 108.800 -0.052 0.000 2.634 16 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.309 16 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.309 16 G C 0.556 175.374 174.900 -0.136 0.000 1.265 16 G CA 1.244 46.274 45.100 -0.117 0.000 0.998 16 G HN 1.247 nan 8.290 nan 0.000 0.551 17 H N 2.190 121.257 119.070 -0.005 0.000 2.547 17 H HA 0.334 4.889 4.556 -0.001 0.000 0.266 17 H C 1.152 176.476 175.328 -0.007 0.000 0.988 17 H CA 0.728 56.773 56.048 -0.005 0.000 1.147 17 H CB 0.015 29.773 29.762 -0.006 0.000 1.365 17 H HN 0.572 nan 8.280 nan 0.000 0.589 18 E N 1.401 121.651 120.200 0.083 0.000 2.442 18 E HA -0.062 4.288 4.350 -0.001 0.000 0.262 18 E C 0.223 176.843 176.600 0.033 0.000 1.004 18 E CA -0.246 56.181 56.400 0.046 0.000 0.928 18 E CB 0.484 30.198 29.700 0.024 0.000 0.937 18 E HN 0.214 nan 8.360 nan 0.000 0.446 19 Q N 2.659 122.474 119.800 0.025 0.000 2.263 19 Q HA -0.089 4.250 4.340 -0.001 0.000 0.289 19 Q C -0.865 175.144 176.000 0.015 0.000 1.061 19 Q CA 1.057 56.873 55.803 0.020 0.000 0.927 19 Q CB 0.380 29.127 28.738 0.014 0.000 1.154 19 Q HN 0.333 nan 8.270 nan 0.000 0.378 20 Q N 1.921 121.730 119.800 0.015 0.000 2.252 20 Q HA 0.787 5.126 4.340 -0.001 0.000 0.256 20 Q C -0.145 175.863 176.000 0.014 0.000 1.020 20 Q CA -0.659 55.151 55.803 0.011 0.000 0.913 20 Q CB 1.534 30.276 28.738 0.007 0.000 1.286 20 Q HN 0.972 nan 8.270 nan 0.000 0.480 21 G N 0.059 108.866 108.800 0.013 0.000 2.712 21 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.683 21 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.683 21 G C -0.863 174.049 174.900 0.020 0.000 1.320 21 G CA -0.799 44.310 45.100 0.015 0.000 0.847 21 G HN 0.475 nan 8.290 nan 0.000 0.553 22 T N 1.592 116.158 114.554 0.022 0.000 2.743 22 T HA 0.672 5.021 4.350 -0.001 0.000 0.293 22 T C 0.595 175.313 174.700 0.030 0.000 0.945 22 T CA 0.447 62.563 62.100 0.028 0.000 1.030 22 T CB 0.556 69.440 68.868 0.027 0.000 0.912 22 T HN 0.938 nan 8.240 nan 0.000 0.483 23 R N 2.330 122.852 120.500 0.038 0.000 2.733 23 R HA 0.576 4.916 4.340 -0.001 0.000 0.272 23 R C -3.514 172.818 176.300 0.053 0.000 1.029 23 R CA -2.277 53.846 56.100 0.038 0.000 0.888 23 R CB 0.290 30.609 30.300 0.032 0.000 1.251 23 R HN 0.205 nan 8.270 nan 0.000 0.464 24 P HA 0.114 nan 4.420 nan 0.000 0.271 24 P C -0.659 176.685 177.300 0.073 0.000 1.216 24 P CA -0.467 62.675 63.100 0.069 0.000 0.776 24 P CB 1.044 32.775 31.700 0.051 0.000 0.881 25 V N 1.075 121.050 119.914 0.103 0.000 2.962 25 V HA 0.659 4.778 4.120 -0.001 0.000 0.313 25 V C -1.098 175.060 176.094 0.106 0.000 1.099 25 V CA -1.256 61.094 62.300 0.083 0.000 0.971 25 V CB 2.067 33.926 31.823 0.061 0.000 1.028 25 V HN 0.283 nan 8.190 nan 0.000 0.430 26 L N 4.147 125.410 121.223 0.068 0.000 2.296 26 L HA 0.635 4.975 4.340 -0.001 0.000 0.286 26 L C -0.252 176.637 176.870 0.033 0.000 1.023 26 L CA -0.369 54.512 54.840 0.069 0.000 0.812 26 L CB 1.003 43.091 42.059 0.048 0.000 1.223 26 L HN 0.697 nan 8.230 nan 0.000 0.421 27 I N 5.959 126.552 120.570 0.039 0.000 2.471 27 I HA 0.053 4.222 4.170 -0.001 0.000 0.286 27 I C 0.842 176.939 176.117 -0.034 0.000 1.079 27 I CA -0.160 61.123 61.300 -0.028 0.000 1.398 27 I CB 1.241 39.213 38.000 -0.046 0.000 1.403 27 I HN 0.536 nan 8.210 nan 0.000 0.530 28 V N 4.091 123.961 119.914 -0.075 0.000 2.685 28 V HA -0.061 4.058 4.120 -0.001 0.000 0.244 28 V C 1.143 177.148 176.094 -0.148 0.000 1.054 28 V CA 0.994 63.237 62.300 -0.095 0.000 1.076 28 V CB -0.148 31.611 31.823 -0.108 0.000 0.725 28 V HN 0.881 nan 8.190 nan 0.000 0.467 29 T N 0.196 114.618 114.554 -0.220 0.000 2.913 29 T HA 0.414 4.763 4.350 -0.001 0.000 0.287 29 T C -2.528 172.081 174.700 -0.151 0.000 1.008 29 T CA -1.757 60.137 62.100 -0.344 0.000 1.067 29 T CB 1.289 69.714 68.868 -0.739 0.000 0.996 29 T HN 0.105 nan 8.240 nan 0.000 0.513 30 P HA 0.320 nan 4.420 nan 0.000 0.276 30 P C 0.826 178.167 177.300 0.068 0.000 1.261 30 P CA -0.544 62.557 63.100 0.002 0.000 0.800 30 P CB 0.407 32.117 31.700 0.016 0.000 1.066 31 A N 1.757 124.615 122.820 0.062 0.000 1.903 31 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 31 A C 2.257 179.892 177.584 0.085 0.000 1.191 31 A CA 2.869 54.948 52.037 0.070 0.000 0.638 31 A CB -1.862 17.173 19.000 0.058 0.000 0.823 31 A HN 0.587 nan 8.150 nan 0.000 0.451 32 A N -1.416 121.457 122.820 0.087 0.000 1.877 32 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 32 A C 2.080 179.726 177.584 0.103 0.000 1.186 32 A CA 1.743 53.827 52.037 0.077 0.000 0.620 32 A CB -0.758 18.282 19.000 0.067 0.000 0.822 32 A HN 0.757 nan 8.150 nan 0.000 0.443 33 F N 1.710 121.651 119.950 -0.016 0.000 2.095 33 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 33 F C 2.002 177.781 175.800 -0.034 0.000 1.104 33 F CA 2.099 60.086 58.000 -0.023 0.000 1.232 33 F CB -0.282 38.704 39.000 -0.023 0.000 0.987 33 F HN 0.228 nan 8.300 nan 0.000 0.475 34 N N 0.463 119.342 118.700 0.299 0.000 2.188 34 N HA -0.182 4.557 4.740 -0.001 0.000 0.184 34 N C 2.057 177.576 175.510 0.015 0.000 1.018 34 N CA 1.322 54.464 53.050 0.152 0.000 0.858 34 N CB -0.622 37.914 38.487 0.081 0.000 0.989 34 N HN 0.393 nan 8.380 nan 0.000 0.426 35 R N 0.959 121.468 120.500 0.015 0.000 2.066 35 R HA -0.019 4.320 4.340 -0.001 0.000 0.232 35 R C 1.762 178.033 176.300 -0.048 0.000 1.131 35 R CA 1.064 57.158 56.100 -0.010 0.000 0.955 35 R CB -0.104 30.201 30.300 0.008 0.000 0.851 35 R HN -0.033 nan 8.270 nan 0.000 0.432 36 V N 0.523 120.390 119.914 -0.079 0.000 2.379 36 V HA -0.175 3.945 4.120 -0.001 0.000 0.245 36 V C 2.417 178.412 176.094 -0.165 0.000 1.044 36 V CA 2.151 64.381 62.300 -0.116 0.000 1.036 36 V CB -0.301 31.443 31.823 -0.131 0.000 0.664 36 V HN 0.677 nan 8.190 nan 0.000 0.453 37 T N -2.239 112.161 114.554 -0.256 0.000 3.035 37 T HA 0.076 4.425 4.350 -0.001 0.000 0.259 37 T C 1.551 176.160 174.700 -0.152 0.000 1.078 37 T CA 1.294 63.232 62.100 -0.271 0.000 1.132 37 T CB -0.171 68.401 68.868 -0.494 0.000 0.900 37 T HN 0.741 nan 8.240 nan 0.000 0.480 38 R N 0.147 120.581 120.500 -0.110 0.000 3.863 38 R HA -0.106 4.234 4.340 -0.001 0.000 0.313 38 R C 0.420 176.681 176.300 -0.065 0.000 1.202 38 R CA 1.573 57.629 56.100 -0.074 0.000 0.852 38 R CB -3.055 27.209 30.300 -0.061 0.000 1.292 38 R HN 0.679 nan 8.270 nan 0.000 0.519 39 L N 0.410 121.604 121.223 -0.049 0.000 2.551 39 L HA 0.352 4.691 4.340 -0.001 0.000 0.248 39 L C -2.272 174.668 176.870 0.116 0.000 1.509 39 L CA -1.896 52.944 54.840 -0.001 0.000 0.842 39 L CB 1.946 43.997 42.059 -0.014 0.000 1.087 39 L HN 0.157 nan 8.230 nan 0.000 0.512 40 P HA 0.036 nan 4.420 nan 0.000 0.269 40 P C -0.239 177.079 177.300 0.030 0.000 1.215 40 P CA 0.008 63.156 63.100 0.080 0.000 0.780 40 P CB 1.550 33.194 31.700 -0.094 0.000 0.898 41 V N 3.362 123.258 119.914 -0.030 0.000 2.465 41 V HA 0.318 4.438 4.120 -0.001 0.000 0.279 41 V C 0.844 176.887 176.094 -0.085 0.000 1.045 41 V CA -0.300 61.958 62.300 -0.069 0.000 0.938 41 V CB 1.218 32.965 31.823 -0.127 0.000 0.986 41 V HN 0.515 nan 8.190 nan 0.000 0.467 42 V N 3.747 123.625 119.914 -0.060 0.000 3.102 42 V HA 0.942 5.062 4.120 -0.001 0.000 0.312 42 V C -0.539 175.536 176.094 -0.031 0.000 1.135 42 V CA -0.827 61.445 62.300 -0.047 0.000 1.022 42 V CB 2.239 34.037 31.823 -0.042 0.000 1.056 42 V HN 0.801 nan 8.190 nan 0.000 0.436 43 V N -0.556 119.348 119.914 -0.015 0.000 2.680 43 V HA 0.827 4.947 4.120 -0.001 0.000 0.309 43 V C -2.693 173.407 176.094 0.009 0.000 1.052 43 V CA -2.177 60.118 62.300 -0.008 0.000 0.908 43 V CB 1.573 33.392 31.823 -0.007 0.000 1.001 43 V HN 0.913 nan 8.190 nan 0.000 0.431 44 P HA 0.413 nan 4.420 nan 0.000 0.281 44 P C -0.760 176.555 177.300 0.026 0.000 1.249 44 P CA -0.371 62.741 63.100 0.021 0.000 0.810 44 P CB 1.839 33.548 31.700 0.016 0.000 1.008 45 V N 2.253 122.186 119.914 0.032 0.000 2.435 45 V HA 0.493 4.613 4.120 -0.001 0.000 0.290 45 V C 0.839 176.949 176.094 0.028 0.000 1.030 45 V CA -0.067 62.252 62.300 0.031 0.000 0.881 45 V CB 1.236 33.080 31.823 0.035 0.000 0.983 45 V HN 0.835 nan 8.190 nan 0.000 0.445 46 T N 0.702 115.271 114.554 0.026 0.000 2.888 46 T HA 0.676 5.025 4.350 -0.001 0.000 0.288 46 T C 0.101 174.814 174.700 0.022 0.000 1.063 46 T CA -0.248 61.866 62.100 0.024 0.000 1.010 46 T CB 1.838 70.721 68.868 0.025 0.000 1.214 46 T HN 0.784 nan 8.240 nan 0.000 0.533 52 A N 1.697 124.522 122.820 0.008 0.000 2.269 52 A HA 0.973 5.292 4.320 -0.001 0.000 0.319 52 A C 0.184 177.772 177.584 0.007 0.000 1.110 52 A CA -0.819 51.223 52.037 0.008 0.000 0.847 52 A CB 0.894 19.900 19.000 0.011 0.000 1.161 52 A HN 0.731 nan 8.150 nan 0.000 0.497 53 R N 0.319 120.822 120.500 0.005 0.000 2.598 53 R HA 0.424 4.763 4.340 -0.001 0.000 0.279 53 R C -0.415 175.886 176.300 0.002 0.000 0.984 53 R CA -0.398 55.703 56.100 0.002 0.000 0.999 53 R CB 0.791 31.090 30.300 -0.001 0.000 1.114 53 R HN 0.745 nan 8.270 nan 0.000 0.493 54 T N 1.531 116.085 114.554 -0.001 0.000 2.908 54 T HA 0.292 4.641 4.350 -0.001 0.000 0.301 54 T C -0.140 174.552 174.700 -0.012 0.000 1.019 54 T CA 0.397 62.495 62.100 -0.003 0.000 1.152 54 T CB 0.388 69.252 68.868 -0.006 0.000 0.966 54 T HN 0.618 nan 8.240 nan 0.000 0.540 55 A N 2.772 125.583 122.820 -0.014 0.000 2.480 55 A HA 0.728 5.048 4.320 -0.001 0.000 0.289 55 A C 0.591 178.148 177.584 -0.044 0.000 1.044 55 A CA -0.083 51.937 52.037 -0.028 0.000 0.761 55 A CB 0.872 19.863 19.000 -0.014 0.000 1.289 55 A HN 1.382 nan 8.150 nan 0.000 0.401 56 G N 1.156 109.893 108.800 -0.105 0.000 2.611 56 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.301 56 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.301 56 G C 0.548 175.306 174.900 -0.236 0.000 1.233 56 G CA 1.087 46.058 45.100 -0.216 0.000 0.993 56 G HN 1.271 nan 8.290 nan 0.000 0.553 57 F N 2.702 122.648 119.950 -0.006 0.000 2.748 57 F HA 0.494 5.021 4.527 -0.000 0.000 0.299 57 F C 2.043 177.841 175.800 -0.004 0.000 1.154 57 F CA 0.857 58.853 58.000 -0.006 0.000 1.446 57 F CB -0.083 38.912 39.000 -0.007 0.000 1.112 57 F HN 0.637 nan 8.300 nan 0.000 0.584 58 A N 0.839 123.736 122.820 0.128 0.000 2.279 58 A HA 0.576 4.896 4.320 -0.001 0.000 0.306 58 A C -0.449 177.163 177.584 0.047 0.000 1.300 58 A CA -0.355 51.731 52.037 0.082 0.000 0.925 58 A CB 0.038 19.075 19.000 0.062 0.000 1.152 58 A HN -0.042 nan 8.150 nan 0.000 0.544 59 V N 3.086 123.027 119.914 0.046 0.000 2.370 59 V HA 0.319 4.439 4.120 -0.001 0.000 0.283 59 V C 0.856 176.965 176.094 0.024 0.000 1.023 59 V CA -0.392 61.926 62.300 0.029 0.000 0.857 59 V CB 1.431 33.273 31.823 0.032 0.000 0.985 59 V HN 0.937 nan 8.190 nan 0.000 0.443 60 S N 4.412 120.122 115.700 0.017 0.000 2.549 60 S HA 0.337 4.807 4.470 -0.001 0.000 0.279 60 S C 0.751 175.359 174.600 0.014 0.000 1.321 60 S CA -0.421 57.788 58.200 0.015 0.000 1.054 60 S CB 0.426 63.632 63.200 0.010 0.000 0.899 60 S HN 0.617 nan 8.310 nan 0.000 0.497 61 L N 2.633 123.865 121.223 0.015 0.000 2.607 61 L HA 0.276 4.615 4.340 -0.001 0.000 0.228 61 L C 0.442 177.318 176.870 0.010 0.000 1.123 61 L CA -0.171 54.677 54.840 0.014 0.000 0.890 61 L CB -0.138 41.931 42.059 0.016 0.000 1.103 61 L HN 0.553 nan 8.230 nan 0.000 0.468 62 D N 0.646 121.052 120.400 0.009 0.000 2.424 62 D HA 0.284 4.923 4.640 -0.001 0.000 0.244 62 D C 1.199 177.502 176.300 0.005 0.000 1.134 62 D CA 1.257 55.261 54.000 0.006 0.000 0.881 62 D CB 1.137 41.941 40.800 0.006 0.000 1.191 62 D HN 0.235 nan 8.370 nan 0.000 0.445 63 G N 1.944 110.746 108.800 0.004 0.000 2.148 63 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.254 63 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.254 63 G C 0.833 175.735 174.900 0.003 0.000 0.981 63 G CA 0.580 45.681 45.100 0.003 0.000 0.670 63 G HN 0.951 nan 8.290 nan 0.000 0.528 64 V N -3.047 116.870 119.914 0.004 0.000 3.578 64 V HA 0.655 4.775 4.120 -0.001 0.000 0.290 64 V C 1.761 177.857 176.094 0.003 0.000 1.376 64 V CA 1.172 63.475 62.300 0.004 0.000 1.083 64 V CB 0.089 31.916 31.823 0.006 0.000 0.911 64 V HN 2.166 nan 8.190 nan 0.000 0.433 65 G N 1.566 110.367 108.800 0.002 0.000 2.141 65 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.242 65 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.242 65 G C 0.048 174.948 174.900 -0.000 0.000 0.982 65 G CA 0.404 45.504 45.100 0.001 0.000 0.662 65 G HN 1.248 nan 8.290 nan 0.000 0.527 66 I N -4.422 116.149 120.570 0.001 0.000 2.924 66 I HA 0.926 5.096 4.170 -0.001 0.000 0.316 66 I C 1.272 177.388 176.117 -0.001 0.000 1.014 66 I CA -0.466 60.834 61.300 -0.000 0.000 1.106 66 I CB 1.090 39.092 38.000 0.003 0.000 1.311 66 I HN 0.055 nan 8.210 nan 0.000 0.502 67 R N 1.567 122.064 120.500 -0.005 0.000 2.100 67 R HA 0.145 4.485 4.340 -0.001 0.000 0.220 67 R C 1.176 177.475 176.300 -0.001 0.000 1.091 67 R CA 1.253 57.350 56.100 -0.005 0.000 0.986 67 R CB -1.604 28.689 30.300 -0.012 0.000 0.888 67 R HN 0.804 nan 8.270 nan 0.000 0.444 68 T N 2.075 116.629 114.554 0.001 0.000 2.888 68 T HA 0.325 4.674 4.350 -0.001 0.000 0.301 68 T C 0.412 175.118 174.700 0.010 0.000 1.001 68 T CA 0.642 62.746 62.100 0.007 0.000 1.147 68 T CB 1.004 69.880 68.868 0.013 0.000 0.931 68 T HN 0.684 nan 8.240 nan 0.000 0.541 69 T N 0.303 114.864 114.554 0.010 0.000 2.948 69 T HA 0.841 5.191 4.350 -0.001 0.000 0.285 69 T C 0.554 175.262 174.700 0.015 0.000 1.019 69 T CA -0.064 62.043 62.100 0.011 0.000 1.013 69 T CB 1.781 70.654 68.868 0.009 0.000 1.117 69 T HN 1.078 nan 8.240 nan 0.000 0.533 70 G N -0.273 108.536 108.800 0.015 0.000 2.416 70 G HA2 0.267 4.227 3.960 -0.001 0.000 0.203 70 G HA3 0.267 4.227 3.960 -0.001 0.000 0.203 70 G C -0.603 174.309 174.900 0.020 0.000 1.227 70 G CA -0.011 45.099 45.100 0.017 0.000 1.041 70 G HN 2.103 nan 8.290 nan 0.000 0.546 71 V N -2.744 117.184 119.914 0.023 0.000 2.876 71 V HA 0.855 4.975 4.120 -0.001 0.000 0.312 71 V C 0.258 176.372 176.094 0.032 0.000 1.085 71 V CA -0.910 61.406 62.300 0.027 0.000 0.945 71 V CB 1.690 33.530 31.823 0.029 0.000 1.017 71 V HN 1.425 nan 8.190 nan 0.000 0.428 72 V N 4.130 124.066 119.914 0.036 0.000 2.432 72 V HA 0.480 4.600 4.120 -0.001 0.000 0.271 72 V C 0.470 176.594 176.094 0.049 0.000 1.046 72 V CA -0.504 61.819 62.300 0.039 0.000 0.945 72 V CB 0.997 32.843 31.823 0.038 0.000 0.992 72 V HN 0.845 nan 8.190 nan 0.000 0.471 73 R N 3.279 123.803 120.500 0.041 0.000 2.593 73 R HA 0.209 4.549 4.340 -0.001 0.000 0.282 73 R C 0.589 176.906 176.300 0.028 0.000 1.300 73 R CA -0.187 55.939 56.100 0.043 0.000 1.221 73 R CB 0.265 30.579 30.300 0.024 0.000 1.157 73 R HN 0.844 nan 8.270 nan 0.000 0.555 74 C N 0.650 119.993 119.300 0.072 0.000 2.472 74 C HA -0.066 4.393 4.460 -0.001 0.000 0.278 74 C C 1.609 176.549 174.990 -0.082 0.000 1.447 74 C CA 0.355 59.407 59.018 0.056 0.000 1.773 74 C CB -0.603 27.238 27.740 0.169 0.000 1.793 74 C HN 0.670 nan 8.230 nan 0.000 0.544 75 D N 0.331 120.605 120.400 -0.210 0.000 2.349 75 D HA -0.080 4.560 4.640 -0.001 0.000 0.224 75 D C 0.834 176.973 176.300 -0.268 0.000 1.029 75 D CA 0.594 54.285 54.000 -0.514 0.000 0.879 75 D CB -0.496 39.894 40.800 -0.685 0.000 0.906 75 D HN 0.525 nan 8.370 nan 0.000 0.528 76 Q N 1.152 120.868 119.800 -0.141 0.000 2.656 76 Q HA 0.231 4.571 4.340 -0.001 0.000 0.389 76 Q C -2.433 173.529 176.000 -0.065 0.000 0.883 76 Q CA -1.497 54.251 55.803 -0.091 0.000 1.056 76 Q CB 1.727 30.433 28.738 -0.054 0.000 1.391 76 Q HN 0.268 nan 8.270 nan 0.000 0.399 77 P HA 0.111 nan 4.420 nan 0.000 0.271 77 P C -0.590 176.685 177.300 -0.042 0.000 1.218 77 P CA -0.046 63.021 63.100 -0.055 0.000 0.780 77 P CB 1.029 32.691 31.700 -0.063 0.000 0.901 78 R N 0.543 121.023 120.500 -0.033 0.000 2.584 78 R HA 0.382 4.722 4.340 -0.001 0.000 0.276 78 R C -0.951 175.338 176.300 -0.018 0.000 1.046 78 R CA -0.424 55.663 56.100 -0.022 0.000 0.906 78 R CB 1.471 31.760 30.300 -0.018 0.000 1.215 78 R HN 0.322 nan 8.270 nan 0.000 0.449 79 T N 5.657 120.209 114.554 -0.004 0.000 2.749 79 T HA 0.427 4.776 4.350 -0.001 0.000 0.295 79 T C 0.048 174.747 174.700 -0.002 0.000 0.936 79 T CA -0.248 61.858 62.100 0.011 0.000 1.060 79 T CB 0.040 68.929 68.868 0.036 0.000 0.904 79 T HN 0.474 nan 8.240 nan 0.000 0.500 80 I N -0.204 120.358 120.570 -0.013 0.000 2.828 80 I HA 0.593 4.762 4.170 -0.001 0.000 0.302 80 I C -0.853 175.241 176.117 -0.039 0.000 1.101 80 I CA -1.171 60.114 61.300 -0.025 0.000 1.031 80 I CB 2.286 40.267 38.000 -0.031 0.000 1.231 80 I HN 0.238 nan 8.210 nan 0.000 0.427 81 D N 4.710 125.089 120.400 -0.034 0.000 2.453 81 D HA 0.157 4.797 4.640 -0.001 0.000 0.223 81 D C 0.675 176.945 176.300 -0.051 0.000 1.183 81 D CA -0.247 53.728 54.000 -0.042 0.000 0.933 81 D CB 1.155 41.939 40.800 -0.027 0.000 1.038 81 D HN 0.722 nan 8.370 nan 0.000 0.513 82 M N 4.320 123.861 119.600 -0.097 0.000 2.108 82 M HA -0.182 4.298 4.480 -0.001 0.000 0.261 82 M C 2.130 178.403 176.300 -0.045 0.000 1.066 82 M CA 2.177 57.404 55.300 -0.121 0.000 1.107 82 M CB -0.234 32.168 32.600 -0.330 0.000 1.356 82 M HN 0.291 nan 8.290 nan 0.000 0.406 83 K N -0.288 120.086 120.400 -0.043 0.000 2.025 83 K HA 0.132 4.452 4.320 -0.001 0.000 0.207 83 K C 2.201 178.812 176.600 0.018 0.000 1.049 83 K CA 1.836 58.128 56.287 0.009 0.000 0.933 83 K CB -1.895 30.606 32.500 0.001 0.000 0.714 83 K HN 0.652 nan 8.250 nan 0.000 0.438 84 A N 1.177 123.998 122.820 0.002 0.000 1.933 84 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 84 A C 2.381 179.974 177.584 0.015 0.000 1.175 84 A CA 1.664 53.705 52.037 0.007 0.000 0.628 84 A CB -0.300 18.699 19.000 -0.002 0.000 0.814 84 A HN 0.561 nan 8.150 nan 0.000 0.444 85 R N -1.434 119.075 120.500 0.015 0.000 2.307 85 R HA 0.149 4.489 4.340 -0.001 0.000 0.199 85 R C 1.153 177.481 176.300 0.046 0.000 1.000 85 R CA 0.505 56.620 56.100 0.025 0.000 1.023 85 R CB -0.178 30.134 30.300 0.020 0.000 0.908 85 R HN 0.701 nan 8.270 nan 0.000 0.473 86 G N 0.850 109.686 108.800 0.061 0.000 2.198 86 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.257 86 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.257 86 G C 0.353 175.331 174.900 0.131 0.000 1.042 86 G CA -0.095 45.056 45.100 0.084 0.000 0.791 86 G HN 0.517 nan 8.290 nan 0.000 0.502 87 G N -0.897 108.014 108.800 0.185 0.000 2.554 87 G HA2 0.691 4.650 3.960 -0.001 0.000 0.238 87 G HA3 0.691 4.650 3.960 -0.001 0.000 0.238 87 G C 0.016 175.174 174.900 0.430 0.000 1.259 87 G CA 0.841 46.132 45.100 0.317 0.000 0.843 87 G HN 1.495 nan 8.290 nan 0.000 0.582 88 K N 1.964 122.538 120.400 0.289 0.000 2.426 88 K HA 0.630 4.950 4.320 -0.001 0.000 0.254 88 K C 0.161 176.486 176.600 -0.459 0.000 0.936 88 K CA -0.897 55.358 56.287 -0.053 0.000 0.801 88 K CB 1.151 33.620 32.500 -0.052 0.000 1.139 88 K HN 0.815 nan 8.250 nan 0.000 0.424 89 R N 2.825 122.596 120.500 -1.215 0.000 2.489 89 R HA 0.269 4.608 4.340 -0.001 0.000 0.287 89 R C 0.070 175.990 176.300 -0.632 0.000 1.053 89 R CA -0.006 55.178 56.100 -1.525 0.000 1.036 89 R CB 0.170 29.588 30.300 -1.470 0.000 0.966 89 R HN 0.777 nan 8.270 nan 0.000 0.432 90 L N 2.939 123.901 121.223 -0.435 0.000 2.347 90 L HA 0.222 4.562 4.340 -0.001 0.000 0.196 90 L C 0.468 177.243 176.870 -0.158 0.000 1.072 90 L CA 0.496 55.207 54.840 -0.214 0.000 0.817 90 L CB -0.004 41.987 42.059 -0.115 0.000 1.029 90 L HN 0.767 nan 8.230 nan 0.000 0.478 91 E N -0.760 119.364 120.200 -0.128 0.000 2.429 91 E HA 0.371 4.721 4.350 -0.001 0.000 0.277 91 E C -1.223 175.364 176.600 -0.023 0.000 1.130 91 E CA -0.926 55.434 56.400 -0.066 0.000 0.875 91 E CB 1.225 30.901 29.700 -0.040 0.000 1.443 91 E HN -0.050 nan 8.360 nan 0.000 0.444 92 R N 0.416 120.915 120.500 -0.002 0.000 2.778 92 R HA 0.614 4.953 4.340 -0.001 0.000 0.277 92 R C -0.162 176.151 176.300 0.022 0.000 0.977 92 R CA -0.826 55.289 56.100 0.025 0.000 0.950 92 R CB 2.165 32.480 30.300 0.025 0.000 1.165 92 R HN 0.481 nan 8.270 nan 0.000 0.474 93 V N -0.634 119.298 119.914 0.030 0.000 2.837 93 V HA 0.518 4.638 4.120 -0.001 0.000 0.310 93 V C -2.288 173.817 176.094 0.019 0.000 1.059 93 V CA -2.399 59.915 62.300 0.023 0.000 1.004 93 V CB 0.847 32.686 31.823 0.027 0.000 1.045 93 V HN 0.574 nan 8.190 nan 0.000 0.465 94 P HA 0.185 nan 4.420 nan 0.000 0.269 94 P C 0.597 177.904 177.300 0.013 0.000 1.215 94 P CA -0.079 63.028 63.100 0.012 0.000 0.780 94 P CB 0.481 32.186 31.700 0.009 0.000 0.898 95 E N 0.801 121.007 120.200 0.011 0.000 2.160 95 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 95 E C 1.728 178.333 176.600 0.008 0.000 0.991 95 E CA 1.922 58.328 56.400 0.010 0.000 0.810 95 E CB -1.080 28.625 29.700 0.009 0.000 0.742 95 E HN 0.647 nan 8.360 nan 0.000 0.466 96 T N 0.151 114.709 114.554 0.007 0.000 2.684 96 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 96 T C 1.994 176.699 174.700 0.007 0.000 1.036 96 T CA 0.928 63.032 62.100 0.006 0.000 1.148 96 T CB -0.209 68.662 68.868 0.005 0.000 0.863 96 T HN -0.018 nan 8.240 nan 0.000 0.436 97 I N 0.912 121.487 120.570 0.010 0.000 2.179 97 I HA -0.054 4.115 4.170 -0.001 0.000 0.242 97 I C 2.558 178.684 176.117 0.014 0.000 1.088 97 I CA 1.397 62.705 61.300 0.012 0.000 1.357 97 I CB -1.157 36.852 38.000 0.015 0.000 1.051 97 I HN 0.289 nan 8.210 nan 0.000 0.409 98 M N 1.432 121.041 119.600 0.014 0.000 2.108 98 M HA -0.208 4.271 4.480 -0.001 0.000 0.261 98 M C 1.789 178.093 176.300 0.008 0.000 1.066 98 M CA 1.769 57.076 55.300 0.012 0.000 1.107 98 M CB -0.657 31.951 32.600 0.012 0.000 1.356 98 M HN 0.173 nan 8.290 nan 0.000 0.406 99 N N -0.116 118.588 118.700 0.007 0.000 2.188 99 N HA -0.170 4.570 4.740 -0.001 0.000 0.184 99 N C 1.694 177.208 175.510 0.006 0.000 1.018 99 N CA 1.401 54.454 53.050 0.004 0.000 0.858 99 N CB -0.398 38.090 38.487 0.003 0.000 0.989 99 N HN 0.595 nan 8.380 nan 0.000 0.426 100 E N 0.601 120.805 120.200 0.007 0.000 2.077 100 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 100 E C 1.749 178.360 176.600 0.018 0.000 0.989 100 E CA 0.705 57.109 56.400 0.008 0.000 0.800 100 E CB 0.205 29.910 29.700 0.007 0.000 0.746 100 E HN -0.002 nan 8.360 nan 0.000 0.452 101 V N 1.172 121.099 119.914 0.022 0.000 2.295 101 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 101 V C 2.401 178.513 176.094 0.029 0.000 1.049 101 V CA 1.549 63.868 62.300 0.031 0.000 1.024 101 V CB -0.440 31.397 31.823 0.025 0.000 0.648 101 V HN 0.348 nan 8.190 nan 0.000 0.447 102 L N 0.345 121.576 121.223 0.013 0.000 2.079 102 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 102 L C 2.649 179.529 176.870 0.016 0.000 1.081 102 L CA 1.755 56.599 54.840 0.006 0.000 0.752 102 L CB -1.209 40.847 42.059 -0.005 0.000 0.896 102 L HN 0.484 nan 8.230 nan 0.000 0.433 103 G N -0.349 108.461 108.800 0.017 0.000 2.440 103 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.218 103 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.218 103 G C 1.698 176.619 174.900 0.035 0.000 1.154 103 G CA 0.337 45.446 45.100 0.016 0.000 0.767 103 G HN 0.151 nan 8.290 nan 0.000 0.552 104 R N 0.227 120.761 120.500 0.057 0.000 2.081 104 R HA 0.112 4.452 4.340 -0.001 0.000 0.235 104 R C 2.669 179.084 176.300 0.191 0.000 1.131 104 R CA 0.560 56.735 56.100 0.124 0.000 0.960 104 R CB -1.270 29.142 30.300 0.187 0.000 0.856 104 R HN 0.418 nan 8.270 nan 0.000 0.436 105 L N 0.293 121.585 121.223 0.115 0.000 2.131 105 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 105 L C 2.442 179.347 176.870 0.058 0.000 1.092 105 L CA 1.196 56.079 54.840 0.072 0.000 0.759 105 L CB -0.432 41.638 42.059 0.018 0.000 0.903 105 L HN 0.170 nan 8.230 nan 0.000 0.435 106 S N -0.610 115.118 115.700 0.048 0.000 2.399 106 S HA -0.190 4.280 4.470 -0.001 0.000 0.231 106 S C 2.087 176.716 174.600 0.047 0.000 1.022 106 S CA 1.833 60.052 58.200 0.032 0.000 0.983 106 S CB -0.281 62.931 63.200 0.020 0.000 0.803 106 S HN 0.661 nan 8.310 nan 0.000 0.480 107 T N -0.100 114.502 114.554 0.079 0.000 3.035 107 T HA 0.049 4.398 4.350 -0.001 0.000 0.268 107 T C 1.583 176.347 174.700 0.106 0.000 1.109 107 T CA 1.086 63.239 62.100 0.088 0.000 1.119 107 T CB -0.534 68.391 68.868 0.097 0.000 0.900 107 T HN 0.707 nan 8.240 nan 0.000 0.503 108 I N -2.821 117.811 120.570 0.105 0.000 4.312 108 I HA 0.429 4.599 4.170 -0.001 0.000 0.324 108 I C 1.382 177.509 176.117 0.017 0.000 1.298 108 I CA -0.236 61.101 61.300 0.061 0.000 1.231 108 I CB 0.111 38.127 38.000 0.026 0.000 1.152 108 I HN 0.015 nan 8.210 nan 0.000 0.421 109 L N 2.781 124.012 121.223 0.012 0.000 2.791 109 L HA 0.371 4.711 4.340 -0.001 0.000 0.239 109 L C 0.457 177.328 176.870 0.002 0.000 1.203 109 L CA 0.067 54.905 54.840 -0.003 0.000 1.002 109 L CB -0.411 41.638 42.059 -0.016 0.000 1.295 109 L HN 0.519 nan 8.230 nan 0.000 0.504 110 T N 0.000 114.560 114.554 0.009 0.000 3.816 110 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 110 T CA 0.000 62.105 62.100 0.008 0.000 1.349 110 T CB 0.000 68.873 68.868 0.008 0.000 0.612 110 T HN 0.000 nan 8.240 nan 0.000 0.658