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 3imq_1_K DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMQNQR IRIRLKAFDH RLIDQATAEI VETAKRTGAQ VRGPIPLPTR DATA SEQUENCE SRTHLRLVDI VEPTEKTVDA LMRLDLAAGV DVQISLG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -4 G C 0.000 174.899 174.900 -0.001 0.000 0.946 -4 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 -3 P HA -0.032 nan 4.420 nan 0.000 0.218 -3 P C 2.122 179.421 177.300 -0.001 0.000 1.146 -3 P CA 0.366 63.465 63.100 -0.001 0.000 0.813 -3 P CB 0.232 31.931 31.700 -0.002 0.000 0.778 -2 L N -0.342 120.880 121.223 -0.001 0.000 2.042 -2 L HA -0.080 4.260 4.340 0.000 0.000 0.210 -2 L C 2.109 178.979 176.870 -0.001 0.000 1.076 -2 L CA 2.239 57.078 54.840 -0.001 0.000 0.749 -2 L CB -1.437 40.621 42.059 -0.001 0.000 0.893 -2 L HN -0.015 nan 8.230 nan 0.000 0.432 -1 G N -2.616 106.184 108.800 -0.001 0.000 2.776 -1 G HA2 -0.100 3.860 3.960 0.000 0.000 0.209 -1 G HA3 -0.100 3.860 3.960 0.000 0.000 0.209 -1 G C 1.196 176.096 174.900 -0.001 0.000 1.145 -1 G CA 0.740 45.839 45.100 -0.001 0.000 0.791 -1 G HN 0.438 nan 8.290 nan 0.000 0.530 0 S N -0.151 115.548 115.700 -0.001 0.000 2.650 0 S HA 0.352 4.822 4.470 0.000 0.000 0.240 0 S C 0.399 174.998 174.600 -0.001 0.000 1.007 0 S CA -0.346 57.853 58.200 -0.001 0.000 0.984 0 S CB 0.219 63.418 63.200 -0.001 0.000 0.910 0 S HN 0.251 nan 8.310 nan 0.000 0.509 1 M N 2.055 121.654 119.600 -0.001 0.000 2.088 1 M HA 0.302 4.782 4.480 0.000 0.000 0.346 1 M C 0.942 177.241 176.300 -0.001 0.000 1.111 1 M CA -0.442 54.858 55.300 -0.001 0.000 1.017 1 M CB 1.277 33.876 32.600 -0.001 0.000 1.568 1 M HN -0.041 nan 8.290 nan 0.000 0.445 2 Q N 1.416 121.215 119.800 -0.001 0.000 2.124 2 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 2 Q C 0.320 176.320 176.000 -0.001 0.000 0.977 2 Q CA 1.289 57.091 55.803 -0.001 0.000 0.850 2 Q CB -0.152 28.585 28.738 -0.001 0.000 0.901 2 Q HN 0.713 nan 8.270 nan 0.000 0.429 3 N N 1.424 120.123 118.700 -0.001 0.000 2.609 3 N HA 0.023 4.763 4.740 0.000 0.000 0.234 3 N C -0.542 174.968 175.510 -0.001 0.000 1.001 3 N CA -0.140 52.909 53.050 -0.001 0.000 0.926 3 N CB 0.466 38.953 38.487 -0.001 0.000 1.130 3 N HN -0.070 nan 8.380 nan 0.000 0.510 4 Q N 2.821 122.621 119.800 -0.001 0.000 3.025 4 Q HA 0.001 4.341 4.340 0.000 0.000 0.251 4 Q C -0.523 175.476 176.000 -0.001 0.000 1.348 4 Q CA 0.572 56.374 55.803 -0.001 0.000 0.906 4 Q CB -0.331 28.406 28.738 -0.001 0.000 1.764 4 Q HN 0.523 nan 8.270 nan 0.000 0.535 5 R N 1.256 121.755 120.500 -0.001 0.000 2.564 5 R HA 0.480 4.820 4.340 0.000 0.000 0.284 5 R C -1.210 175.089 176.300 -0.002 0.000 1.031 5 R CA -0.450 55.650 56.100 -0.001 0.000 0.904 5 R CB 1.157 31.456 30.300 -0.001 0.000 1.199 5 R HN 0.246 nan 8.270 nan 0.000 0.443 6 I N 4.420 124.989 120.570 -0.002 0.000 2.339 6 I HA 0.442 4.612 4.170 0.000 0.000 0.290 6 I C -0.084 176.031 176.117 -0.002 0.000 0.994 6 I CA -0.804 60.494 61.300 -0.002 0.000 1.191 6 I CB 1.756 39.755 38.000 -0.002 0.000 1.343 6 I HN 0.430 nan 8.210 nan 0.000 0.458 7 R N 6.941 127.440 120.500 -0.003 0.000 2.338 7 R HA 0.710 5.050 4.340 0.000 0.000 0.317 7 R C -0.981 175.317 176.300 -0.004 0.000 0.968 7 R CA -0.554 55.544 56.100 -0.003 0.000 0.849 7 R CB 1.908 32.207 30.300 -0.002 0.000 1.128 7 R HN 0.552 nan 8.270 nan 0.000 0.448 8 I N 2.446 123.014 120.570 -0.004 0.000 2.436 8 I HA 0.415 4.585 4.170 0.000 0.000 0.289 8 I C -0.205 175.908 176.117 -0.005 0.000 1.010 8 I CA -0.796 60.501 61.300 -0.005 0.000 1.098 8 I CB 2.091 40.088 38.000 -0.005 0.000 1.266 8 I HN 0.387 nan 8.210 nan 0.000 0.434 9 R N 6.809 127.304 120.500 -0.008 0.000 2.437 9 R HA 0.723 5.063 4.340 0.000 0.000 0.310 9 R C -1.753 174.539 176.300 -0.014 0.000 0.955 9 R CA -0.569 55.525 56.100 -0.009 0.000 0.851 9 R CB 1.344 31.638 30.300 -0.010 0.000 1.161 9 R HN 0.615 nan 8.270 nan 0.000 0.446 10 L N 4.139 125.355 121.223 -0.012 0.000 2.346 10 L HA 0.571 4.911 4.340 0.000 0.000 0.276 10 L C -0.355 176.502 176.870 -0.022 0.000 1.006 10 L CA -0.759 54.071 54.840 -0.018 0.000 0.817 10 L CB 2.054 44.106 42.059 -0.011 0.000 1.272 10 L HN 0.540 nan 8.230 nan 0.000 0.421 11 K N 2.161 122.532 120.400 -0.048 0.000 2.435 11 K HA 0.947 5.267 4.320 0.000 0.000 0.251 11 K C -1.265 175.266 176.600 -0.115 0.000 0.954 11 K CA -0.808 55.432 56.287 -0.078 0.000 0.820 11 K CB 2.832 35.261 32.500 -0.120 0.000 1.292 11 K HN 0.673 nan 8.250 nan 0.000 0.436 12 A N 1.066 123.804 122.820 -0.136 0.000 2.567 12 A HA 0.440 4.760 4.320 0.000 0.000 0.291 12 A C -1.020 176.515 177.584 -0.081 0.000 1.048 12 A CA -0.757 51.176 52.037 -0.173 0.000 0.661 12 A CB 0.085 19.058 19.000 -0.045 0.000 1.288 12 A HN 0.689 nan 8.150 nan 0.000 0.424 13 F N -0.155 119.877 119.950 0.136 0.000 2.530 13 F HA 0.144 4.671 4.527 -0.000 0.000 0.292 13 F C 0.848 176.783 175.800 0.224 0.000 1.109 13 F CA 0.414 58.523 58.000 0.182 0.000 1.450 13 F CB 0.675 39.732 39.000 0.094 0.000 1.114 13 F HN 0.535 nan 8.300 nan 0.000 0.560 14 D N -0.090 120.459 120.400 0.248 0.000 2.329 14 D HA 0.057 4.697 4.640 0.000 0.000 0.232 14 D C 0.792 177.022 176.300 -0.117 0.000 1.088 14 D CA -0.300 53.738 54.000 0.063 0.000 0.835 14 D CB 0.733 41.538 40.800 0.008 0.000 1.078 14 D HN 0.346 nan 8.370 nan 0.000 0.495 15 H N 3.033 121.913 119.070 -0.316 0.000 2.457 15 H HA 0.045 4.601 4.556 0.000 0.000 0.294 15 H C 1.520 176.732 175.328 -0.194 0.000 1.064 15 H CA 1.121 56.895 56.048 -0.457 0.000 1.330 15 H CB 0.152 29.528 29.762 -0.642 0.000 1.395 15 H HN 0.242 nan 8.280 nan 0.000 0.541 16 R N 0.353 120.431 120.500 -0.703 0.000 2.092 16 R HA -0.004 4.336 4.340 0.000 0.000 0.231 16 R C 2.286 178.474 176.300 -0.187 0.000 1.119 16 R CA 1.478 57.342 56.100 -0.393 0.000 0.970 16 R CB -0.172 29.903 30.300 -0.376 0.000 0.864 16 R HN 0.346 nan 8.270 nan 0.000 0.440 17 L N 0.109 121.237 121.223 -0.160 0.000 2.056 17 L HA -0.150 4.190 4.340 0.000 0.000 0.207 17 L C 2.440 179.273 176.870 -0.062 0.000 1.078 17 L CA 1.121 55.911 54.840 -0.084 0.000 0.749 17 L CB -0.316 41.711 42.059 -0.055 0.000 0.901 17 L HN 0.211 nan 8.230 nan 0.000 0.433 18 I N -0.102 120.430 120.570 -0.063 0.000 2.315 18 I HA -0.297 3.873 4.170 0.000 0.000 0.248 18 I C 1.961 178.063 176.117 -0.025 0.000 1.117 18 I CA 1.335 62.615 61.300 -0.034 0.000 1.404 18 I CB -0.045 37.947 38.000 -0.014 0.000 1.071 18 I HN 0.293 nan 8.210 nan 0.000 0.419 19 D N -0.068 120.314 120.400 -0.030 0.000 2.149 19 D HA -0.220 4.420 4.640 0.000 0.000 0.201 19 D C 1.990 178.280 176.300 -0.017 0.000 0.972 19 D CA 0.905 54.898 54.000 -0.012 0.000 0.835 19 D CB -0.154 40.649 40.800 0.005 0.000 0.966 19 D HN 0.307 nan 8.370 nan 0.000 0.476 20 Q N 1.036 120.817 119.800 -0.031 0.000 2.084 20 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 20 Q C 1.914 177.902 176.000 -0.020 0.000 0.978 20 Q CA 1.924 57.712 55.803 -0.026 0.000 0.844 20 Q CB -0.432 28.285 28.738 -0.034 0.000 0.898 20 Q HN 0.165 nan 8.270 nan 0.000 0.426 21 A N -0.645 122.162 122.820 -0.021 0.000 1.858 21 A HA -0.194 4.126 4.320 0.000 0.000 0.216 21 A C 2.336 179.913 177.584 -0.012 0.000 1.190 21 A CA 2.096 54.123 52.037 -0.017 0.000 0.617 21 A CB -1.225 17.763 19.000 -0.019 0.000 0.827 21 A HN 0.505 nan 8.150 nan 0.000 0.443 22 T N 0.467 115.015 114.554 -0.009 0.000 2.684 22 T HA -0.089 4.261 4.350 0.000 0.000 0.267 22 T C 2.228 176.925 174.700 -0.004 0.000 1.036 22 T CA 1.858 63.955 62.100 -0.005 0.000 1.148 22 T CB -0.581 68.287 68.868 -0.000 0.000 0.863 22 T HN 0.628 nan 8.240 nan 0.000 0.436 23 A N 1.495 124.312 122.820 -0.005 0.000 1.908 23 A HA -0.190 4.130 4.320 0.000 0.000 0.218 23 A C 2.212 179.793 177.584 -0.005 0.000 1.181 23 A CA 1.850 53.885 52.037 -0.004 0.000 0.627 23 A CB -0.605 18.392 19.000 -0.005 0.000 0.818 23 A HN 0.590 nan 8.150 nan 0.000 0.445 24 E N -0.606 119.590 120.200 -0.007 0.000 2.150 24 E HA -0.107 4.243 4.350 0.000 0.000 0.193 24 E C 1.887 178.484 176.600 -0.006 0.000 0.985 24 E CA 0.973 57.369 56.400 -0.007 0.000 0.814 24 E CB -0.225 29.470 29.700 -0.009 0.000 0.752 24 E HN 0.721 nan 8.360 nan 0.000 0.466 25 I N 0.447 121.013 120.570 -0.006 0.000 2.163 25 I HA -0.251 3.919 4.170 0.000 0.000 0.240 25 I C 2.339 178.454 176.117 -0.004 0.000 1.081 25 I CA 0.742 62.039 61.300 -0.005 0.000 1.353 25 I CB -0.241 37.756 38.000 -0.005 0.000 1.054 25 I HN -0.017 nan 8.210 nan 0.000 0.407 26 V N 0.849 120.761 119.914 -0.003 0.000 2.324 26 V HA -0.348 3.772 4.120 0.000 0.000 0.250 26 V C 2.480 178.573 176.094 -0.002 0.000 1.060 26 V CA 2.356 64.655 62.300 -0.002 0.000 1.042 26 V CB -0.711 31.112 31.823 -0.001 0.000 0.650 26 V HN 0.497 nan 8.190 nan 0.000 0.450 27 E N -0.200 119.998 120.200 -0.003 0.000 2.106 27 E HA -0.199 4.151 4.350 0.000 0.000 0.192 27 E C 2.201 178.799 176.600 -0.003 0.000 0.984 27 E CA 1.720 58.118 56.400 -0.003 0.000 0.806 27 E CB -0.123 29.575 29.700 -0.003 0.000 0.750 27 E HN 0.661 nan 8.360 nan 0.000 0.458 28 T N 0.563 115.115 114.554 -0.003 0.000 2.746 28 T HA -0.149 4.201 4.350 0.000 0.000 0.267 28 T C 1.867 176.565 174.700 -0.003 0.000 1.039 28 T CA 1.228 63.326 62.100 -0.003 0.000 1.142 28 T CB -0.372 68.494 68.868 -0.004 0.000 0.866 28 T HN 0.339 nan 8.240 nan 0.000 0.444 29 A N 2.046 124.865 122.820 -0.002 0.000 1.865 29 A HA -0.180 4.140 4.320 0.000 0.000 0.217 29 A C 2.277 179.860 177.584 -0.002 0.000 1.191 29 A CA 1.774 53.810 52.037 -0.002 0.000 0.623 29 A CB -0.505 18.494 19.000 -0.002 0.000 0.826 29 A HN 0.467 nan 8.150 nan 0.000 0.444 30 K N -1.093 119.306 120.400 -0.001 0.000 2.097 30 K HA -0.088 4.232 4.320 0.000 0.000 0.205 30 K C 2.329 178.928 176.600 -0.001 0.000 1.050 30 K CA 1.173 57.459 56.287 -0.001 0.000 0.938 30 K CB -0.153 32.346 32.500 -0.001 0.000 0.718 30 K HN 0.376 nan 8.250 nan 0.000 0.442 31 R N 1.009 121.508 120.500 -0.002 0.000 2.148 31 R HA -0.075 4.265 4.340 0.000 0.000 0.227 31 R C 1.285 177.584 176.300 -0.002 0.000 1.103 31 R CA 1.648 57.747 56.100 -0.002 0.000 0.983 31 R CB 0.050 30.349 30.300 -0.002 0.000 0.874 31 R HN 0.248 nan 8.270 nan 0.000 0.451 32 T N -3.973 110.580 114.554 -0.002 0.000 3.176 32 T HA 0.275 4.625 4.350 0.000 0.000 0.263 32 T C 0.898 175.597 174.700 -0.001 0.000 1.021 32 T CA 0.265 62.364 62.100 -0.002 0.000 0.905 32 T CB 1.027 69.894 68.868 -0.002 0.000 1.057 32 T HN 0.306 nan 8.240 nan 0.000 0.558 33 G N 0.560 109.359 108.800 -0.001 0.000 2.141 33 G HA2 0.013 3.973 3.960 0.000 0.000 0.242 33 G HA3 0.013 3.973 3.960 0.000 0.000 0.242 33 G C 0.267 175.167 174.900 -0.001 0.000 0.982 33 G CA -0.166 44.934 45.100 -0.001 0.000 0.662 33 G HN 1.149 nan 8.290 nan 0.000 0.527 34 A N -1.152 121.668 122.820 -0.001 0.000 2.261 34 A HA 0.941 5.261 4.320 0.000 0.000 0.323 34 A C 0.125 177.708 177.584 -0.001 0.000 1.107 34 A CA -0.062 51.975 52.037 -0.001 0.000 0.883 34 A CB 1.143 20.142 19.000 -0.001 0.000 1.251 34 A HN 0.466 nan 8.150 nan 0.000 0.502 35 Q N -1.534 118.266 119.800 -0.001 0.000 2.445 35 Q HA 0.703 5.043 4.340 0.000 0.000 0.281 35 Q C -1.480 174.519 176.000 -0.000 0.000 1.101 35 Q CA -0.430 55.373 55.803 -0.000 0.000 0.833 35 Q CB 2.250 30.988 28.738 -0.000 0.000 1.416 35 Q HN 0.538 nan 8.270 nan 0.000 0.451 36 V N 1.598 121.512 119.914 -0.000 0.000 2.709 36 V HA 0.609 4.729 4.120 0.000 0.000 0.308 36 V C -1.199 174.895 176.094 0.001 0.000 1.062 36 V CA -0.742 61.558 62.300 0.000 0.000 0.901 36 V CB 1.948 33.772 31.823 0.000 0.000 1.003 36 V HN 0.591 nan 8.190 nan 0.000 0.425 37 R N 3.125 123.626 120.500 0.001 0.000 2.445 37 R HA 0.715 5.055 4.340 0.000 0.000 0.308 37 R C 0.520 176.821 176.300 0.002 0.000 0.961 37 R CA 0.408 56.508 56.100 0.001 0.000 0.862 37 R CB 1.388 31.689 30.300 0.001 0.000 1.144 37 R HN 1.153 nan 8.270 nan 0.000 0.447 38 G N 4.182 112.984 108.800 0.002 0.000 2.562 38 G HA2 -0.245 3.715 3.960 0.000 0.000 0.250 38 G HA3 -0.245 3.715 3.960 0.000 0.000 0.250 38 G C -2.436 172.466 174.900 0.003 0.000 1.269 38 G CA -0.703 44.399 45.100 0.003 0.000 0.919 38 G HN 0.483 nan 8.290 nan 0.000 0.574 39 P HA 0.527 nan 4.420 nan 0.000 0.274 39 P C -0.153 177.151 177.300 0.008 0.000 1.237 39 P CA 0.203 63.306 63.100 0.006 0.000 0.793 39 P CB 0.719 32.422 31.700 0.006 0.000 0.977 40 I N -1.703 118.872 120.570 0.010 0.000 2.582 40 I HA 0.594 4.764 4.170 0.000 0.000 0.292 40 I C -2.842 173.286 176.117 0.017 0.000 1.066 40 I CA -3.304 58.003 61.300 0.012 0.000 1.053 40 I CB 2.388 40.394 38.000 0.009 0.000 1.241 40 I HN 0.058 nan 8.210 nan 0.000 0.421 41 P HA 0.428 nan 4.420 nan 0.000 0.282 41 P C -1.063 176.254 177.300 0.029 0.000 1.249 41 P CA -0.352 62.769 63.100 0.035 0.000 0.806 41 P CB 1.651 33.377 31.700 0.042 0.000 0.984 42 L N 3.513 124.756 121.223 0.032 0.000 2.344 42 L HA 0.455 4.795 4.340 0.000 0.000 0.272 42 L C -1.963 174.918 176.870 0.018 0.000 1.035 42 L CA -2.433 52.419 54.840 0.020 0.000 0.807 42 L CB 0.868 42.934 42.059 0.013 0.000 1.237 42 L HN 0.206 nan 8.230 nan 0.000 0.442 43 P HA -0.043 nan 4.420 nan 0.000 0.260 43 P C 0.780 178.073 177.300 -0.011 0.000 1.185 43 P CA 0.121 63.221 63.100 0.001 0.000 0.763 43 P CB 0.542 32.241 31.700 -0.002 0.000 0.776 44 T N 1.764 116.301 114.554 -0.028 0.000 2.720 44 T HA -0.242 4.108 4.350 0.000 0.000 0.268 44 T C 1.453 176.118 174.700 -0.057 0.000 1.037 44 T CA 1.259 63.315 62.100 -0.074 0.000 1.144 44 T CB -0.316 68.459 68.868 -0.155 0.000 0.864 44 T HN 0.441 nan 8.240 nan 0.000 0.444 45 R N 0.453 120.931 120.500 -0.037 0.000 1.207 45 R HA -0.254 4.086 4.340 0.000 0.000 0.017 45 R C 1.614 177.900 176.300 -0.023 0.000 0.961 45 R CA 2.222 58.308 56.100 -0.023 0.000 1.977 45 R CB -2.249 28.043 30.300 -0.014 0.000 0.138 45 R HN 0.707 nan 8.270 nan 0.000 0.729 46 S N 0.588 116.276 115.700 -0.020 0.000 2.430 46 S HA 0.231 4.701 4.470 0.000 0.000 0.246 46 S C 1.025 175.611 174.600 -0.024 0.000 1.155 46 S CA 0.006 58.203 58.200 -0.006 0.000 1.054 46 S CB 0.383 63.598 63.200 0.025 0.000 1.154 46 S HN 0.585 nan 8.310 nan 0.000 0.482 47 R N 0.148 120.660 120.500 0.020 0.000 2.359 47 R HA 0.245 4.586 4.340 0.000 0.000 0.231 47 R C -0.496 175.866 176.300 0.103 0.000 0.913 47 R CA -0.121 55.992 56.100 0.021 0.000 1.075 47 R CB -0.605 29.702 30.300 0.013 0.000 1.087 47 R HN 0.393 nan 8.270 nan 0.000 0.515 48 T N 1.766 116.371 114.554 0.085 0.000 2.845 48 T HA 0.221 4.571 4.350 0.000 0.000 0.288 48 T C -0.865 173.745 174.700 -0.150 0.000 0.980 48 T CA -0.266 61.859 62.100 0.042 0.000 1.071 48 T CB 1.015 69.884 68.868 0.001 0.000 0.941 48 T HN 0.273 nan 8.240 nan 0.000 0.487 49 H N 1.316 120.412 119.070 0.043 0.000 2.467 49 H HA 0.662 5.218 4.556 -0.000 0.000 0.331 49 H C -0.374 174.950 175.328 -0.006 0.000 1.120 49 H CA -0.531 55.536 56.048 0.031 0.000 1.270 49 H CB 0.809 30.608 29.762 0.062 0.000 1.466 49 H HN 0.313 nan 8.280 nan 0.000 0.504 50 L N 2.955 124.243 121.223 0.109 0.000 2.408 50 L HA 0.574 4.914 4.340 0.000 0.000 0.268 50 L C -0.643 176.256 176.870 0.048 0.000 0.986 50 L CA -0.886 53.983 54.840 0.049 0.000 0.820 50 L CB 1.516 43.586 42.059 0.018 0.000 1.303 50 L HN 0.473 nan 8.230 nan 0.000 0.411 51 R N 3.957 124.475 120.500 0.029 0.000 2.628 51 R HA 0.673 5.013 4.340 0.000 0.000 0.288 51 R C -1.398 174.908 176.300 0.010 0.000 0.980 51 R CA -0.701 55.412 56.100 0.022 0.000 0.891 51 R CB 2.282 32.594 30.300 0.020 0.000 1.188 51 R HN 0.512 nan 8.270 nan 0.000 0.450 52 L N 1.804 123.032 121.223 0.009 0.000 2.329 52 L HA 0.694 5.034 4.340 0.000 0.000 0.279 52 L C -0.307 176.565 176.870 0.004 0.000 1.014 52 L CA -1.150 53.693 54.840 0.004 0.000 0.814 52 L CB 2.120 44.181 42.059 0.004 0.000 1.257 52 L HN 0.193 nan 8.230 nan 0.000 0.424 53 V N 1.935 121.850 119.914 0.001 0.000 2.888 53 V HA 0.514 4.634 4.120 0.000 0.000 0.309 53 V C -1.601 174.492 176.094 -0.000 0.000 1.114 53 V CA -0.393 61.908 62.300 0.001 0.000 0.940 53 V CB 2.790 34.614 31.823 0.001 0.000 1.021 53 V HN 0.705 nan 8.190 nan 0.000 0.426 54 D N 4.783 125.183 120.400 -0.000 0.000 2.362 54 D HA 0.574 5.214 4.640 0.000 0.000 0.247 54 D C -0.560 175.740 176.300 -0.001 0.000 1.050 54 D CA 0.081 54.081 54.000 -0.001 0.000 0.839 54 D CB 2.250 43.049 40.800 -0.000 0.000 1.283 54 D HN 0.461 nan 8.370 nan 0.000 0.477 55 I N 2.179 122.749 120.570 -0.001 0.000 2.330 55 I HA 0.293 4.463 4.170 0.000 0.000 0.289 55 I C 0.194 176.310 176.117 -0.001 0.000 1.001 55 I CA -0.984 60.315 61.300 -0.001 0.000 1.193 55 I CB 1.190 39.189 38.000 -0.002 0.000 1.345 55 I HN 0.105 nan 8.210 nan 0.000 0.461 56 V N 1.668 121.582 119.914 -0.001 0.000 2.975 56 V HA 0.531 4.651 4.120 0.000 0.000 0.318 56 V C 0.317 176.410 176.094 -0.001 0.000 1.077 56 V CA -0.658 61.642 62.300 -0.001 0.000 1.000 56 V CB 1.439 33.262 31.823 -0.000 0.000 1.066 56 V HN 0.910 nan 8.190 nan 0.000 0.452 57 E N -0.500 119.700 120.200 -0.001 0.000 2.440 57 E HA -0.134 4.216 4.350 0.000 0.000 0.246 57 E C -2.196 174.404 176.600 -0.001 0.000 1.165 57 E CA 0.528 56.927 56.400 -0.001 0.000 0.726 57 E CB -1.549 28.151 29.700 -0.001 0.000 1.271 57 E HN 0.849 nan 8.360 nan 0.000 0.397 58 P HA -0.006 nan 4.420 nan 0.000 0.272 58 P C 0.177 177.477 177.300 -0.001 0.000 1.223 58 P CA 0.248 63.347 63.100 -0.001 0.000 0.784 58 P CB 0.997 32.696 31.700 -0.001 0.000 0.923 59 T N -2.286 112.268 114.554 -0.001 0.000 2.948 59 T HA 0.245 4.595 4.350 0.000 0.000 0.285 59 T C 1.244 175.943 174.700 -0.001 0.000 1.019 59 T CA -0.677 61.422 62.100 -0.001 0.000 1.013 59 T CB 0.976 69.844 68.868 -0.001 0.000 1.117 59 T HN 0.316 nan 8.240 nan 0.000 0.533 60 E N 0.245 120.444 120.200 -0.001 0.000 2.118 60 E HA -0.196 4.154 4.350 0.000 0.000 0.195 60 E C 1.816 178.415 176.600 -0.002 0.000 0.992 60 E CA 1.280 57.679 56.400 -0.001 0.000 0.804 60 E CB -0.173 29.526 29.700 -0.001 0.000 0.741 60 E HN 0.623 nan 8.360 nan 0.000 0.458 61 K N 0.747 121.146 120.400 -0.002 0.000 2.097 61 K HA -0.083 4.237 4.320 0.000 0.000 0.206 61 K C 2.051 178.649 176.600 -0.002 0.000 1.049 61 K CA 1.502 57.788 56.287 -0.002 0.000 0.933 61 K CB -0.327 32.172 32.500 -0.002 0.000 0.717 61 K HN -0.023 nan 8.250 nan 0.000 0.442 62 T N -0.105 114.448 114.554 -0.002 0.000 2.708 62 T HA -0.113 4.237 4.350 0.000 0.000 0.266 62 T C 1.796 176.494 174.700 -0.002 0.000 1.037 62 T CA 1.533 63.631 62.100 -0.002 0.000 1.146 62 T CB -0.295 68.572 68.868 -0.002 0.000 0.865 62 T HN -0.030 nan 8.240 nan 0.000 0.435 63 V N 1.862 121.775 119.914 -0.002 0.000 2.295 63 V HA -0.180 3.940 4.120 0.000 0.000 0.246 63 V C 2.482 178.575 176.094 -0.003 0.000 1.049 63 V CA 1.596 63.895 62.300 -0.002 0.000 1.024 63 V CB -0.552 31.270 31.823 -0.002 0.000 0.648 63 V HN 0.492 nan 8.190 nan 0.000 0.447 64 D N 0.255 120.653 120.400 -0.002 0.000 2.127 64 D HA -0.235 4.405 4.640 0.000 0.000 0.190 64 D C 2.214 178.513 176.300 -0.003 0.000 1.000 64 D CA 2.055 56.054 54.000 -0.002 0.000 0.839 64 D CB -0.024 40.775 40.800 -0.002 0.000 0.955 64 D HN 0.438 nan 8.370 nan 0.000 0.446 65 A N 1.185 124.003 122.820 -0.003 0.000 1.877 65 A HA -0.151 4.169 4.320 0.000 0.000 0.216 65 A C 2.483 180.065 177.584 -0.004 0.000 1.186 65 A CA 0.880 52.915 52.037 -0.003 0.000 0.620 65 A CB -0.872 18.126 19.000 -0.003 0.000 0.822 65 A HN 0.231 nan 8.150 nan 0.000 0.443 66 L N -1.206 120.015 121.223 -0.004 0.000 1.990 66 L HA -0.252 4.089 4.340 0.000 0.000 0.213 66 L C 2.569 179.437 176.870 -0.005 0.000 1.072 66 L CA 1.669 56.506 54.840 -0.004 0.000 0.755 66 L CB -0.484 41.572 42.059 -0.004 0.000 0.889 66 L HN 0.353 nan 8.230 nan 0.000 0.432 67 M N -1.038 118.559 119.600 -0.004 0.000 2.549 67 M HA -0.133 4.348 4.480 0.000 0.000 0.260 67 M C 1.921 178.219 176.300 -0.004 0.000 1.076 67 M CA 1.327 56.625 55.300 -0.004 0.000 1.090 67 M CB -1.125 31.473 32.600 -0.003 0.000 1.418 67 M HN 0.174 nan 8.290 nan 0.000 0.486 68 R N -0.687 119.810 120.500 -0.004 0.000 2.334 68 R HA 0.173 4.513 4.340 0.000 0.000 0.216 68 R C -0.020 176.277 176.300 -0.004 0.000 0.905 68 R CA -0.220 55.878 56.100 -0.004 0.000 1.064 68 R CB 0.247 30.545 30.300 -0.003 0.000 1.046 68 R HN 0.122 nan 8.270 nan 0.000 0.508 69 L N 2.295 123.515 121.223 -0.005 0.000 2.278 69 L HA 0.166 4.506 4.340 0.000 0.000 0.287 69 L C -0.848 176.018 176.870 -0.007 0.000 1.072 69 L CA -0.049 54.788 54.840 -0.006 0.000 0.819 69 L CB 0.702 42.758 42.059 -0.006 0.000 1.176 69 L HN -0.110 nan 8.230 nan 0.000 0.435 70 D N 5.936 126.332 120.400 -0.006 0.000 2.317 70 D HA 0.283 4.923 4.640 0.000 0.000 0.252 70 D C -0.243 176.052 176.300 -0.009 0.000 1.174 70 D CA 0.266 54.262 54.000 -0.007 0.000 0.866 70 D CB 0.919 41.715 40.800 -0.006 0.000 1.127 70 D HN 0.451 nan 8.370 nan 0.000 0.467 71 L N 1.534 122.751 121.223 -0.010 0.000 2.343 71 L HA 0.518 4.858 4.340 0.000 0.000 0.275 71 L C 0.878 177.741 176.870 -0.012 0.000 1.056 71 L CA -1.109 53.723 54.840 -0.012 0.000 0.804 71 L CB 1.246 43.296 42.059 -0.015 0.000 1.203 71 L HN 0.296 nan 8.230 nan 0.000 0.440 72 A N 1.938 124.750 122.820 -0.014 0.000 2.520 72 A HA 0.463 4.783 4.320 0.000 0.000 0.235 72 A C 0.550 178.128 177.584 -0.009 0.000 1.065 72 A CA -0.026 52.004 52.037 -0.012 0.000 0.764 72 A CB 0.117 19.108 19.000 -0.015 0.000 1.002 72 A HN 0.838 nan 8.150 nan 0.000 0.502 73 A N 0.998 123.816 122.820 -0.003 0.000 2.567 73 A HA 0.457 4.777 4.320 0.000 0.000 0.240 73 A C 1.618 179.206 177.584 0.007 0.000 1.053 73 A CA 0.965 53.004 52.037 0.003 0.000 0.755 73 A CB -0.823 18.183 19.000 0.009 0.000 0.978 73 A HN 2.801 nan 8.150 nan 0.000 0.507 74 G N 0.642 109.445 108.800 0.006 0.000 2.141 74 G HA2 -0.067 3.893 3.960 0.000 0.000 0.231 74 G HA3 -0.067 3.893 3.960 0.000 0.000 0.231 74 G C -0.024 174.856 174.900 -0.032 0.000 0.984 74 G CA 0.056 45.161 45.100 0.009 0.000 0.660 74 G HN 1.574 nan 8.290 nan 0.000 0.525 75 V N 1.224 121.115 119.914 -0.038 0.000 2.487 75 V HA 0.560 4.680 4.120 0.000 0.000 0.298 75 V C -0.768 175.293 176.094 -0.054 0.000 1.028 75 V CA -1.031 61.238 62.300 -0.053 0.000 0.860 75 V CB 1.861 33.663 31.823 -0.036 0.000 0.991 75 V HN 0.212 nan 8.190 nan 0.000 0.427 76 D N 2.686 123.041 120.400 -0.075 0.000 2.163 76 D HA 0.631 5.271 4.640 0.000 0.000 0.248 76 D C -0.628 175.644 176.300 -0.047 0.000 1.035 76 D CA -0.049 53.913 54.000 -0.063 0.000 0.872 76 D CB 2.474 43.222 40.800 -0.088 0.000 1.183 76 D HN 0.331 nan 8.370 nan 0.000 0.445 77 V N 1.641 121.535 119.914 -0.034 0.000 2.876 77 V HA 0.426 4.546 4.120 0.000 0.000 0.312 77 V C -1.519 174.563 176.094 -0.020 0.000 1.085 77 V CA -0.440 61.845 62.300 -0.025 0.000 0.945 77 V CB 2.103 33.914 31.823 -0.020 0.000 1.017 77 V HN 0.442 nan 8.190 nan 0.000 0.428 78 Q N 5.178 124.968 119.800 -0.017 0.000 2.305 78 Q HA 0.657 4.997 4.340 0.000 0.000 0.271 78 Q C -1.577 174.417 176.000 -0.010 0.000 1.046 78 Q CA -0.457 55.338 55.803 -0.013 0.000 0.798 78 Q CB 2.929 31.660 28.738 -0.013 0.000 1.286 78 Q HN 0.690 nan 8.270 nan 0.000 0.435 79 I N 1.790 122.355 120.570 -0.008 0.000 2.478 79 I HA 0.359 4.529 4.170 0.000 0.000 0.287 79 I C -0.596 175.518 176.117 -0.005 0.000 1.042 79 I CA -0.612 60.684 61.300 -0.007 0.000 1.067 79 I CB 2.079 40.075 38.000 -0.006 0.000 1.233 79 I HN 0.535 nan 8.210 nan 0.000 0.431 80 S N 7.211 122.908 115.700 -0.005 0.000 2.502 80 S HA 0.826 5.296 4.470 0.000 0.000 0.304 80 S C -1.085 173.513 174.600 -0.003 0.000 1.097 80 S CA -0.701 57.497 58.200 -0.004 0.000 1.045 80 S CB 1.591 64.789 63.200 -0.003 0.000 1.019 80 S HN 0.405 nan 8.310 nan 0.000 0.481 81 L N 3.340 124.561 121.223 -0.003 0.000 2.322 81 L HA 0.856 5.196 4.340 0.000 0.000 0.281 81 L C 0.899 177.767 176.870 -0.002 0.000 1.014 81 L CA 0.576 55.415 54.840 -0.002 0.000 0.815 81 L CB 1.083 43.141 42.059 -0.002 0.000 1.247 81 L HN 1.317 nan 8.230 nan 0.000 0.421 82 G N 0.000 108.799 108.800 -0.002 0.000 5.446 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 82 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925