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 3df4_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 E N 0.257 120.465 120.200 0.013 0.000 2.228 2 E HA 0.063 4.413 4.350 -0.000 0.000 0.197 2 E C -0.042 176.567 176.600 0.015 0.000 0.909 2 E CA 0.957 57.367 56.400 0.017 0.000 0.911 2 E CB 0.284 29.998 29.700 0.022 0.000 0.887 2 E HN 0.908 nan 8.360 nan 0.000 0.481 3 T N 2.218 116.780 114.554 0.013 0.000 1.396 3 T HA -0.173 4.177 4.350 -0.000 0.000 0.668 3 T C 0.081 174.786 174.700 0.008 0.000 0.967 3 T CA 0.288 62.395 62.100 0.012 0.000 3.555 3 T CB -1.370 67.505 68.868 0.013 0.000 1.989 3 T HN 0.195 nan 8.240 nan 0.000 0.356 4 I N 2.331 122.904 120.570 0.005 0.000 3.449 4 I HA 1.045 5.215 4.170 -0.000 0.000 0.294 4 I C -0.022 176.086 176.117 -0.015 0.000 1.163 4 I CA -0.801 60.494 61.300 -0.008 0.000 1.010 4 I CB 1.950 39.947 38.000 -0.006 0.000 1.307 4 I HN 0.939 nan 8.210 nan 0.000 0.518 5 A N 1.304 124.103 122.820 -0.034 0.000 2.585 5 A HA 0.680 5.000 4.320 -0.000 0.000 0.299 5 A C -1.097 176.456 177.584 -0.053 0.000 1.047 5 A CA -0.812 51.205 52.037 -0.033 0.000 0.723 5 A CB 1.083 20.069 19.000 -0.023 0.000 1.275 5 A HN 0.966 nan 8.150 nan 0.000 0.408 6 K N 0.808 121.183 120.400 -0.042 0.000 2.318 6 K HA 0.737 5.057 4.320 -0.000 0.000 0.265 6 K C -1.492 175.133 176.600 0.042 0.000 1.055 6 K CA -0.718 55.546 56.287 -0.039 0.000 0.896 6 K CB 1.486 33.930 32.500 -0.093 0.000 1.479 6 K HN 1.051 nan 8.250 nan 0.000 0.449 7 H N 0.520 119.547 119.070 -0.071 0.000 3.013 7 H HA 0.434 4.990 4.556 -0.000 0.000 0.326 7 H C -1.119 174.193 175.328 -0.027 0.000 0.973 7 H CA -0.517 55.506 56.048 -0.043 0.000 1.369 7 H CB 1.021 30.771 29.762 -0.019 0.000 1.598 7 H HN 0.517 nan 8.280 nan 0.000 0.518 8 R N 2.731 123.137 120.500 -0.157 0.000 2.500 8 R HA 0.203 4.543 4.340 -0.000 0.000 0.275 8 R C -0.158 175.947 176.300 -0.325 0.000 1.051 8 R CA -0.681 55.225 56.100 -0.323 0.000 1.088 8 R CB 0.463 30.388 30.300 -0.625 0.000 1.063 8 R HN 0.847 nan 8.270 nan 0.000 0.511 9 H N -1.412 117.741 119.070 0.138 0.000 2.592 9 H HA -0.174 4.382 4.556 -0.000 0.000 0.323 9 H C -0.236 174.973 175.328 -0.197 0.000 1.117 9 H CA 0.340 56.365 56.048 -0.038 0.000 1.120 9 H CB -1.789 27.999 29.762 0.043 0.000 1.561 9 H HN 0.757 nan 8.280 nan 0.000 0.409 10 A N 1.444 124.095 122.820 -0.282 0.000 2.531 10 A HA 0.115 4.435 4.320 -0.000 0.000 0.236 10 A C 1.633 179.229 177.584 0.020 0.000 1.062 10 A CA -0.144 51.757 52.037 -0.228 0.000 0.760 10 A CB 0.518 19.426 19.000 -0.154 0.000 0.995 10 A HN 0.423 nan 8.150 nan 0.000 0.501 11 R N 0.963 121.542 120.500 0.132 0.000 2.285 11 R HA -0.018 4.322 4.340 -0.000 0.000 0.213 11 R C 0.971 177.300 176.300 0.049 0.000 1.068 11 R CA 1.028 57.182 56.100 0.091 0.000 1.004 11 R CB -0.856 29.504 30.300 0.101 0.000 0.873 11 R HN 0.649 nan 8.270 nan 0.000 0.467 12 S N -0.214 115.510 115.700 0.041 0.000 2.747 12 S HA 0.343 4.813 4.470 -0.000 0.000 0.300 12 S C 0.481 175.082 174.600 0.002 0.000 1.121 12 S CA -0.435 57.778 58.200 0.022 0.000 0.995 12 S CB 1.335 64.551 63.200 0.027 0.000 1.113 12 S HN 0.310 nan 8.310 nan 0.000 0.547 13 S N 1.415 117.114 115.700 -0.001 0.000 2.602 13 S HA 0.572 5.042 4.470 -0.000 0.000 0.257 13 S C 1.187 175.777 174.600 -0.017 0.000 1.250 13 S CA 0.068 58.261 58.200 -0.012 0.000 0.986 13 S CB -0.043 63.153 63.200 -0.007 0.000 1.040 13 S HN 1.061 nan 8.310 nan 0.000 0.562 14 A N 0.539 123.347 122.820 -0.019 0.000 1.922 14 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 14 A C 2.249 179.833 177.584 0.000 0.000 1.370 14 A CA 0.811 52.839 52.037 -0.016 0.000 0.627 14 A CB -1.498 17.488 19.000 -0.022 0.000 1.060 14 A HN 0.989 nan 8.150 nan 0.000 0.487 15 Q N 0.082 119.884 119.800 0.002 0.000 2.576 15 Q HA -0.096 4.244 4.340 -0.000 0.000 0.218 15 Q C 1.322 177.327 176.000 0.009 0.000 0.983 15 Q CA 1.786 57.594 55.803 0.008 0.000 0.920 15 Q CB -0.292 28.449 28.738 0.006 0.000 0.973 15 Q HN 0.620 nan 8.270 nan 0.000 0.528 16 K N -0.150 120.255 120.400 0.007 0.000 2.211 16 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 16 K C 1.707 178.315 176.600 0.013 0.000 1.052 16 K CA 0.880 57.172 56.287 0.009 0.000 0.973 16 K CB 0.470 32.975 32.500 0.008 0.000 0.766 16 K HN 0.096 nan 8.250 nan 0.000 0.466 17 V N 1.892 121.814 119.914 0.013 0.000 2.426 17 V HA -0.132 3.988 4.120 -0.000 0.000 0.242 17 V C 1.901 178.007 176.094 0.021 0.000 1.036 17 V CA 1.224 63.534 62.300 0.017 0.000 1.044 17 V CB -0.478 31.354 31.823 0.015 0.000 0.688 17 V HN 0.310 nan 8.190 nan 0.000 0.462 18 R N 0.983 121.498 120.500 0.025 0.000 2.395 18 R HA -0.037 4.303 4.340 -0.000 0.000 0.202 18 R C 1.705 178.022 176.300 0.028 0.000 1.088 18 R CA 0.871 56.992 56.100 0.035 0.000 1.090 18 R CB -0.415 29.910 30.300 0.042 0.000 0.876 18 R HN 0.483 nan 8.270 nan 0.000 0.477 19 L N -0.833 120.404 121.223 0.022 0.000 2.425 19 L HA 0.126 4.466 4.340 -0.000 0.000 0.215 19 L C 1.722 178.605 176.870 0.020 0.000 1.065 19 L CA 0.684 55.535 54.840 0.020 0.000 0.842 19 L CB 0.440 42.508 42.059 0.016 0.000 1.033 19 L HN 0.064 nan 8.230 nan 0.000 0.474 20 V N -0.208 119.718 119.914 0.021 0.000 2.788 20 V HA 0.347 4.467 4.120 -0.000 0.000 0.241 20 V C 1.883 177.990 176.094 0.022 0.000 1.083 20 V CA 0.745 63.058 62.300 0.021 0.000 1.103 20 V CB 0.182 32.017 31.823 0.020 0.000 0.800 20 V HN 0.370 nan 8.190 nan 0.000 0.476 21 A N 0.222 123.054 122.820 0.021 0.000 2.190 21 A HA 0.083 4.403 4.320 -0.000 0.000 0.226 21 A C 0.784 178.383 177.584 0.026 0.000 1.402 21 A CA 1.213 53.261 52.037 0.019 0.000 1.288 21 A CB -0.947 18.061 19.000 0.012 0.000 0.833 21 A HN 0.754 nan 8.150 nan 0.000 0.564 22 D N -1.230 119.185 120.400 0.026 0.000 2.403 22 D HA 0.082 4.722 4.640 -0.000 0.000 0.280 22 D C 1.482 177.796 176.300 0.024 0.000 1.091 22 D CA -0.092 53.925 54.000 0.029 0.000 0.884 22 D CB -0.077 40.739 40.800 0.028 0.000 1.427 22 D HN 0.385 nan 8.370 nan 0.000 0.504 23 L N 0.583 121.819 121.223 0.022 0.000 2.362 23 L HA 0.048 4.388 4.340 -0.000 0.000 0.219 23 L C 1.647 178.528 176.870 0.019 0.000 1.134 23 L CA 0.771 55.623 54.840 0.020 0.000 0.807 23 L CB -0.428 41.645 42.059 0.023 0.000 0.927 23 L HN 0.082 nan 8.230 nan 0.000 0.447 24 I N -0.735 119.847 120.570 0.019 0.000 3.284 24 I HA -0.044 4.126 4.170 -0.000 0.000 0.231 24 I C 1.278 177.405 176.117 0.017 0.000 1.041 24 I CA -0.329 60.981 61.300 0.016 0.000 1.478 24 I CB -0.081 37.927 38.000 0.013 0.000 1.340 24 I HN 0.028 nan 8.210 nan 0.000 0.449 25 R N 1.584 122.097 120.500 0.020 0.000 2.122 25 R HA -0.253 4.087 4.340 -0.000 0.000 0.223 25 R C 0.443 176.757 176.300 0.024 0.000 0.767 25 R CA 0.730 56.846 56.100 0.027 0.000 0.616 25 R CB -1.058 29.264 30.300 0.037 0.000 1.729 25 R HN 0.882 nan 8.270 nan 0.000 0.548 26 G N 2.125 110.937 108.800 0.020 0.000 3.141 26 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.205 26 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.205 26 G C -0.723 174.184 174.900 0.011 0.000 1.924 26 G CA -0.198 44.912 45.100 0.017 0.000 1.573 26 G HN 0.406 nan 8.290 nan 0.000 0.591 27 K N 2.430 122.836 120.400 0.009 0.000 2.089 27 K HA -0.126 4.194 4.320 -0.000 0.000 0.237 27 K C 1.282 177.885 176.600 0.004 0.000 1.366 27 K CA 1.411 57.701 56.287 0.005 0.000 1.409 27 K CB -0.410 32.092 32.500 0.004 0.000 0.758 27 K HN 0.728 nan 8.250 nan 0.000 0.488 28 K N -0.146 120.256 120.400 0.004 0.000 2.004 28 K HA -0.333 3.987 4.320 -0.000 0.000 0.116 28 K C 1.070 177.672 176.600 0.004 0.000 1.340 28 K CA 1.991 58.280 56.287 0.003 0.000 0.509 28 K CB -1.044 31.456 32.500 -0.000 0.000 0.538 28 K HN 0.247 nan 8.250 nan 0.000 0.955 29 V N -2.371 117.545 119.914 0.003 0.000 4.397 29 V HA -0.032 4.088 4.120 -0.000 0.000 0.158 29 V C 1.810 177.908 176.094 0.005 0.000 1.309 29 V CA 0.928 63.231 62.300 0.005 0.000 1.184 29 V CB 0.024 31.850 31.823 0.004 0.000 1.330 29 V HN 0.628 nan 8.190 nan 0.000 0.607 30 S N 0.336 116.038 115.700 0.004 0.000 2.469 30 S HA -0.210 4.260 4.470 -0.000 0.000 0.238 30 S C 1.577 176.177 174.600 0.001 0.000 0.998 30 S CA 1.665 59.868 58.200 0.005 0.000 0.957 30 S CB -0.118 63.084 63.200 0.003 0.000 0.764 30 S HN 0.546 nan 8.310 nan 0.000 0.514 31 Q N 1.027 120.825 119.800 -0.003 0.000 2.036 31 Q HA 0.067 4.407 4.340 -0.000 0.000 0.195 31 Q C 2.419 178.415 176.000 -0.006 0.000 0.971 31 Q CA 1.069 56.865 55.803 -0.011 0.000 0.826 31 Q CB -0.314 28.417 28.738 -0.011 0.000 0.896 31 Q HN 0.549 nan 8.270 nan 0.000 0.449 32 A N 1.001 123.823 122.820 0.002 0.000 1.972 32 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 32 A C 2.094 179.691 177.584 0.021 0.000 1.169 32 A CA 0.823 52.865 52.037 0.010 0.000 0.635 32 A CB -0.708 18.299 19.000 0.010 0.000 0.810 32 A HN 0.438 nan 8.150 nan 0.000 0.446 33 L N -0.363 120.873 121.223 0.021 0.000 2.043 33 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 33 L C 2.103 179.011 176.870 0.063 0.000 1.075 33 L CA 1.774 56.634 54.840 0.034 0.000 0.752 33 L CB -0.579 41.497 42.059 0.027 0.000 0.891 33 L HN 0.349 nan 8.230 nan 0.000 0.432 34 D N -0.270 120.163 120.400 0.055 0.000 2.149 34 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 34 D C 2.218 178.609 176.300 0.151 0.000 0.990 34 D CA 0.976 55.030 54.000 0.089 0.000 0.839 34 D CB -0.080 40.685 40.800 -0.058 0.000 0.948 34 D HN 0.180 nan 8.370 nan 0.000 0.460 35 I N 0.957 121.571 120.570 0.074 0.000 2.087 35 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 35 I C 2.318 178.506 176.117 0.118 0.000 1.054 35 I CA 0.994 62.344 61.300 0.083 0.000 1.311 35 I CB -0.822 37.203 38.000 0.043 0.000 1.024 35 I HN 0.079 nan 8.210 nan 0.000 0.402 36 L N 0.486 121.760 121.223 0.085 0.000 1.990 36 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 36 L C 2.714 179.625 176.870 0.070 0.000 1.072 36 L CA 2.617 57.495 54.840 0.063 0.000 0.755 36 L CB -2.482 39.601 42.059 0.040 0.000 0.889 36 L HN 0.361 nan 8.230 nan 0.000 0.432 37 T N -2.621 111.996 114.554 0.106 0.000 2.897 37 T HA -0.218 4.132 4.350 -0.000 0.000 0.271 37 T C 0.888 175.541 174.700 -0.077 0.000 1.084 37 T CA 1.044 63.171 62.100 0.044 0.000 1.123 37 T CB -0.437 68.507 68.868 0.128 0.000 0.865 37 T HN 0.194 nan 8.240 nan 0.000 0.496 38 Y N 2.513 122.813 120.300 -0.000 0.000 2.631 38 Y HA 0.413 4.963 4.550 -0.000 0.000 0.361 38 Y C 0.242 176.143 175.900 0.001 0.000 0.941 38 Y CA -1.273 56.827 58.100 0.000 0.000 1.327 38 Y CB -0.055 38.406 38.460 0.000 0.000 1.299 38 Y HN 0.206 nan 8.280 nan 0.000 0.578 39 T N -2.773 111.823 114.554 0.070 0.000 3.578 39 T HA 0.272 4.622 4.350 -0.000 0.000 0.329 39 T C -0.880 173.828 174.700 0.013 0.000 0.913 39 T CA -1.080 61.049 62.100 0.048 0.000 1.029 39 T CB -0.122 68.778 68.868 0.052 0.000 1.045 39 T HN 0.214 nan 8.240 nan 0.000 0.460 40 N N 2.889 121.591 118.700 0.004 0.000 2.508 40 N HA 0.378 5.118 4.740 -0.000 0.000 0.253 40 N C -0.581 174.929 175.510 0.001 0.000 1.145 40 N CA -0.556 52.489 53.050 -0.007 0.000 0.973 40 N CB 0.411 38.890 38.487 -0.013 0.000 1.305 40 N HN 0.483 nan 8.380 nan 0.000 0.506 41 K N 2.133 122.534 120.400 0.002 0.000 2.805 41 K HA 0.032 4.352 4.320 -0.000 0.000 0.276 41 K C 0.097 176.702 176.600 0.008 0.000 1.209 41 K CA -0.436 55.855 56.287 0.006 0.000 1.065 41 K CB 1.202 33.709 32.500 0.011 0.000 1.363 41 K HN 0.261 nan 8.250 nan 0.000 0.546 42 K N 1.810 122.213 120.400 0.005 0.000 2.227 42 K HA -0.403 3.917 4.320 -0.000 0.000 0.199 42 K C 1.443 178.052 176.600 0.015 0.000 0.720 42 K CA 3.150 59.443 56.287 0.009 0.000 1.122 42 K CB -1.121 31.387 32.500 0.012 0.000 0.940 42 K HN 0.632 nan 8.250 nan 0.000 0.659 43 A N 0.315 123.147 122.820 0.020 0.000 2.009 43 A HA -0.178 4.142 4.320 -0.000 0.000 0.222 43 A C 2.396 179.994 177.584 0.024 0.000 1.175 43 A CA 3.470 55.524 52.037 0.028 0.000 0.651 43 A CB -1.380 17.635 19.000 0.025 0.000 0.815 43 A HN 0.885 nan 8.150 nan 0.000 0.459 44 A N 0.018 122.847 122.820 0.016 0.000 1.870 44 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 44 A C 2.416 180.006 177.584 0.009 0.000 1.224 44 A CA 3.462 55.507 52.037 0.013 0.000 0.650 44 A CB -1.677 17.328 19.000 0.009 0.000 0.836 44 A HN 1.391 nan 8.150 nan 0.000 0.454 45 V N -1.183 118.732 119.914 0.002 0.000 2.370 45 V HA -0.312 3.808 4.120 -0.000 0.000 0.252 45 V C 2.273 178.363 176.094 -0.006 0.000 1.068 45 V CA 2.259 64.555 62.300 -0.006 0.000 1.061 45 V CB -1.317 30.499 31.823 -0.012 0.000 0.656 45 V HN 0.511 nan 8.190 nan 0.000 0.455 46 L N 0.871 122.101 121.223 0.012 0.000 1.937 46 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 46 L C 2.867 179.750 176.870 0.021 0.000 1.077 46 L CA 2.266 57.123 54.840 0.028 0.000 0.758 46 L CB -1.266 40.850 42.059 0.094 0.000 0.888 46 L HN 0.461 nan 8.230 nan 0.000 0.433 47 V N -0.951 118.979 119.914 0.028 0.000 2.282 47 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 47 V C 2.625 178.720 176.094 0.001 0.000 1.057 47 V CA 2.286 64.593 62.300 0.012 0.000 1.032 47 V CB -1.013 30.815 31.823 0.008 0.000 0.645 47 V HN 0.450 nan 8.190 nan 0.000 0.447 48 K N 1.641 122.043 120.400 0.004 0.000 2.089 48 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 48 K C 2.232 178.827 176.600 -0.008 0.000 1.048 48 K CA 2.590 58.879 56.287 0.002 0.000 0.926 48 K CB -0.599 31.903 32.500 0.004 0.000 0.714 48 K HN 0.642 nan 8.250 nan 0.000 0.448 49 K N -0.303 120.086 120.400 -0.018 0.000 2.021 49 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 49 K C 1.831 178.411 176.600 -0.034 0.000 1.047 49 K CA 1.183 57.451 56.287 -0.033 0.000 0.943 49 K CB -0.036 32.431 32.500 -0.055 0.000 0.725 49 K HN 0.032 nan 8.250 nan 0.000 0.439 50 V N 2.161 122.057 119.914 -0.030 0.000 2.546 50 V HA -0.262 3.858 4.120 -0.000 0.000 0.254 50 V C 2.245 178.324 176.094 -0.024 0.000 1.076 50 V CA 1.474 63.759 62.300 -0.024 0.000 1.087 50 V CB -0.543 31.279 31.823 -0.001 0.000 0.674 50 V HN 0.350 nan 8.190 nan 0.000 0.470 51 L N 1.329 122.541 121.223 -0.019 0.000 2.007 51 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 51 L C 2.533 179.396 176.870 -0.013 0.000 1.073 51 L CA 2.283 57.113 54.840 -0.016 0.000 0.744 51 L CB -0.815 41.239 42.059 -0.008 0.000 0.898 51 L HN 0.603 nan 8.230 nan 0.000 0.435 52 E N -1.718 118.475 120.200 -0.012 0.000 2.516 52 E HA -0.059 4.291 4.350 -0.000 0.000 0.199 52 E C 1.083 177.673 176.600 -0.016 0.000 1.069 52 E CA 0.797 57.191 56.400 -0.010 0.000 0.876 52 E CB -0.224 29.471 29.700 -0.009 0.000 0.843 52 E HN 0.393 nan 8.360 nan 0.000 0.530 53 S N -0.439 115.248 115.700 -0.021 0.000 2.539 53 S HA 0.372 4.842 4.470 -0.000 0.000 0.221 53 S C 1.082 175.670 174.600 -0.020 0.000 0.987 53 S CA 0.146 58.330 58.200 -0.026 0.000 0.929 53 S CB 1.024 64.202 63.200 -0.037 0.000 0.832 53 S HN 0.471 nan 8.310 nan 0.000 0.492 54 A N 0.724 123.535 122.820 -0.015 0.000 1.964 54 A HA 0.372 4.692 4.320 -0.000 0.000 0.198 54 A C 1.579 179.161 177.584 -0.002 0.000 1.599 54 A CA -0.057 51.973 52.037 -0.011 0.000 0.968 54 A CB -0.579 18.409 19.000 -0.019 0.000 1.029 54 A HN 0.327 nan 8.150 nan 0.000 0.508 55 I N 0.966 121.535 120.570 -0.003 0.000 2.248 55 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 55 I C 2.395 178.518 176.117 0.009 0.000 1.107 55 I CA 1.668 62.970 61.300 0.003 0.000 1.373 55 I CB -0.176 37.826 38.000 0.002 0.000 1.055 55 I HN 0.322 nan 8.210 nan 0.000 0.418 56 A N -0.209 122.615 122.820 0.007 0.000 1.872 56 A HA -0.221 4.099 4.320 -0.000 0.000 0.214 56 A C 2.201 179.804 177.584 0.032 0.000 1.187 56 A CA 1.920 53.966 52.037 0.015 0.000 0.614 56 A CB -1.148 17.852 19.000 -0.001 0.000 0.826 56 A HN 0.590 nan 8.150 nan 0.000 0.442 57 N N -0.015 118.699 118.700 0.024 0.000 2.184 57 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 57 N C 1.884 177.423 175.510 0.047 0.000 1.011 57 N CA 1.033 54.106 53.050 0.040 0.000 0.867 57 N CB -0.202 38.297 38.487 0.020 0.000 0.993 57 N HN 0.535 nan 8.380 nan 0.000 0.433 58 A N 1.457 124.295 122.820 0.030 0.000 1.858 58 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 58 A C 1.904 179.506 177.584 0.030 0.000 1.190 58 A CA 1.190 53.242 52.037 0.024 0.000 0.617 58 A CB -0.312 18.698 19.000 0.016 0.000 0.827 58 A HN 0.191 nan 8.150 nan 0.000 0.443 59 E N 0.330 120.554 120.200 0.040 0.000 1.949 59 E HA -0.160 4.190 4.350 -0.000 0.000 0.205 59 E C 0.885 177.525 176.600 0.067 0.000 0.957 59 E CA 0.605 57.033 56.400 0.047 0.000 0.886 59 E CB -1.189 28.544 29.700 0.056 0.000 0.824 59 E HN 0.672 nan 8.360 nan 0.000 0.555 60 H N 2.627 121.695 119.070 -0.003 0.000 3.440 60 H HA 0.025 4.581 4.556 0.000 0.000 0.232 60 H C 0.192 175.518 175.328 -0.003 0.000 1.130 60 H CA 1.163 57.209 56.048 -0.003 0.000 1.459 60 H CB -0.926 28.833 29.762 -0.004 0.000 1.607 60 H HN 0.373 nan 8.280 nan 0.000 0.515 61 N N 2.132 120.777 118.700 -0.092 0.000 2.886 61 N HA -0.147 4.593 4.740 -0.000 0.000 0.387 61 N C -1.459 174.025 175.510 -0.043 0.000 0.783 61 N CA -0.119 52.908 53.050 -0.039 0.000 1.943 61 N CB -0.282 38.248 38.487 0.071 0.000 1.891 61 N HN 0.507 nan 8.380 nan 0.000 1.870 62 D N 1.305 121.701 120.400 -0.008 0.000 2.472 62 D HA 0.501 5.141 4.640 -0.000 0.000 0.234 62 D C 0.441 176.739 176.300 -0.003 0.000 1.088 62 D CA -0.023 53.972 54.000 -0.009 0.000 0.882 62 D CB 1.209 42.009 40.800 -0.001 0.000 1.037 62 D HN 0.821 nan 8.370 nan 0.000 0.520 63 G N 0.394 109.189 108.800 -0.008 0.000 2.353 63 G HA2 0.497 4.457 3.960 -0.000 0.000 0.615 63 G HA3 0.497 4.457 3.960 -0.000 0.000 0.615 63 G C -1.616 173.283 174.900 -0.002 0.000 1.280 63 G CA -0.335 44.763 45.100 -0.003 0.000 1.000 63 G HN 0.959 nan 8.290 nan 0.000 0.516 64 A N -0.826 121.996 122.820 0.002 0.000 2.540 64 A HA 0.932 5.252 4.320 -0.000 0.000 0.291 64 A C -0.263 177.324 177.584 0.006 0.000 1.083 64 A CA 1.295 53.334 52.037 0.004 0.000 0.650 64 A CB 1.030 20.030 19.000 -0.001 0.000 1.292 64 A HN 2.885 nan 8.150 nan 0.000 0.435 65 D N -1.947 118.457 120.400 0.007 0.000 10.944 65 D HA -0.145 4.495 4.640 -0.000 0.000 0.358 65 D C 0.653 176.957 176.300 0.007 0.000 3.120 65 D CA 1.301 55.305 54.000 0.006 0.000 2.629 65 D CB -0.077 40.725 40.800 0.004 0.000 1.169 65 D HN 1.585 nan 8.370 nan 0.000 0.937 66 I N -1.514 119.060 120.570 0.006 0.000 3.673 66 I HA 0.173 4.343 4.170 -0.000 0.000 0.281 66 I C 1.508 177.627 176.117 0.005 0.000 1.182 66 I CA 0.670 61.974 61.300 0.006 0.000 1.391 66 I CB -1.212 36.792 38.000 0.007 0.000 1.383 66 I HN 0.392 nan 8.210 nan 0.000 0.456 67 D N 2.995 123.397 120.400 0.004 0.000 2.190 67 D HA -0.214 4.426 4.640 -0.000 0.000 0.200 67 D C 1.367 177.668 176.300 0.002 0.000 0.992 67 D CA 2.083 56.084 54.000 0.002 0.000 0.854 67 D CB -0.132 40.668 40.800 0.001 0.000 0.936 67 D HN 0.635 nan 8.370 nan 0.000 0.462 68 D N -0.153 120.249 120.400 0.003 0.000 2.349 68 D HA -0.066 4.574 4.640 -0.000 0.000 0.224 68 D C 0.808 177.111 176.300 0.004 0.000 1.029 68 D CA -0.070 53.932 54.000 0.003 0.000 0.879 68 D CB -0.028 40.774 40.800 0.003 0.000 0.906 68 D HN 0.094 nan 8.370 nan 0.000 0.528 69 L N 0.657 121.883 121.223 0.005 0.000 2.431 69 L HA 0.443 4.783 4.340 -0.000 0.000 0.260 69 L C 0.366 177.239 176.870 0.006 0.000 1.098 69 L CA -0.396 54.447 54.840 0.006 0.000 0.800 69 L CB 1.089 43.151 42.059 0.006 0.000 1.210 69 L HN 0.083 nan 8.230 nan 0.000 0.465 70 K N -0.815 119.589 120.400 0.007 0.000 2.583 70 K HA 0.338 4.658 4.320 -0.000 0.000 0.260 70 K C -1.280 175.325 176.600 0.009 0.000 0.931 70 K CA -0.805 55.486 56.287 0.008 0.000 0.849 70 K CB 1.468 33.973 32.500 0.008 0.000 1.347 70 K HN 0.183 nan 8.250 nan 0.000 0.425 71 V N 4.349 124.268 119.914 0.009 0.000 2.304 71 V HA -0.021 4.099 4.120 -0.000 0.000 0.239 71 V C 0.712 176.817 176.094 0.018 0.000 1.201 71 V CA 0.826 63.131 62.300 0.009 0.000 1.254 71 V CB -0.912 30.915 31.823 0.005 0.000 1.335 71 V HN 0.936 nan 8.190 nan 0.000 0.491 72 T N 4.575 119.143 114.554 0.022 0.000 2.635 72 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 72 T C 0.809 175.538 174.700 0.048 0.000 1.040 72 T CA 1.420 63.539 62.100 0.032 0.000 1.156 72 T CB -0.048 68.840 68.868 0.033 0.000 0.863 72 T HN 0.505 nan 8.240 nan 0.000 0.430 73 K N -0.105 120.331 120.400 0.061 0.000 2.477 73 K HA 0.740 5.060 4.320 -0.000 0.000 0.255 73 K C -1.229 175.417 176.600 0.076 0.000 0.952 73 K CA -0.892 55.460 56.287 0.107 0.000 0.826 73 K CB 2.703 35.310 32.500 0.178 0.000 1.331 73 K HN 0.246 nan 8.250 nan 0.000 0.437 74 I N 2.158 122.799 120.570 0.118 0.000 2.841 74 I HA 0.676 4.846 4.170 -0.000 0.000 0.298 74 I C -1.892 174.301 176.117 0.126 0.000 1.304 74 I CA -0.842 60.443 61.300 -0.025 0.000 1.019 74 I CB 1.459 39.445 38.000 -0.023 0.000 1.282 74 I HN 0.617 nan 8.210 nan 0.000 0.432 75 F N 5.440 125.399 119.950 0.016 0.000 2.746 75 F HA 0.632 5.159 4.527 -0.000 0.000 0.311 75 F C -1.819 173.992 175.800 0.018 0.000 1.135 75 F CA -1.016 56.993 58.000 0.014 0.000 0.954 75 F CB 0.500 39.507 39.000 0.012 0.000 1.276 75 F HN 0.256 nan 8.300 nan 0.000 0.440 76 V N -0.801 119.247 119.914 0.223 0.000 2.680 76 V HA 0.774 4.894 4.120 -0.000 0.000 0.309 76 V C -1.320 174.882 176.094 0.179 0.000 1.052 76 V CA -0.413 61.969 62.300 0.136 0.000 0.908 76 V CB 1.879 33.733 31.823 0.052 0.000 1.001 76 V HN 0.882 nan 8.190 nan 0.000 0.431 77 D N 2.210 122.702 120.400 0.154 0.000 2.340 77 D HA 0.332 4.972 4.640 -0.000 0.000 0.240 77 D C -0.623 175.665 176.300 -0.020 0.000 1.001 77 D CA -0.518 53.544 54.000 0.103 0.000 0.888 77 D CB 2.291 43.192 40.800 0.168 0.000 1.310 77 D HN 0.731 nan 8.370 nan 0.000 0.474 78 E N 0.635 120.815 120.200 -0.033 0.000 2.493 78 E HA 0.238 4.588 4.350 -0.000 0.000 0.255 78 E C 0.315 176.800 176.600 -0.190 0.000 0.999 78 E CA 0.166 56.516 56.400 -0.083 0.000 0.934 78 E CB 0.677 30.353 29.700 -0.041 0.000 0.940 78 E HN 0.377 nan 8.360 nan 0.000 0.473 79 G N 3.641 112.275 108.800 -0.276 0.000 2.437 79 G HA2 0.299 4.259 3.960 -0.000 0.000 0.319 79 G HA3 0.299 4.259 3.960 -0.000 0.000 0.319 79 G C -2.433 172.386 174.900 -0.136 0.000 1.158 79 G CA -1.603 43.251 45.100 -0.411 0.000 0.899 79 G HN 0.267 nan 8.290 nan 0.000 0.502 80 P HA 0.037 nan 4.420 nan 0.000 0.245 80 P C 0.418 177.713 177.300 -0.009 0.000 1.347 80 P CA -0.024 63.086 63.100 0.016 0.000 1.314 80 P CB -0.329 31.412 31.700 0.067 0.000 1.679 81 S N 3.377 119.064 115.700 -0.021 0.000 2.552 81 S HA 0.126 4.596 4.470 -0.000 0.000 0.289 81 S C 0.384 174.974 174.600 -0.017 0.000 1.304 81 S CA -0.460 57.728 58.200 -0.020 0.000 1.063 81 S CB 0.192 63.381 63.200 -0.019 0.000 0.848 81 S HN 0.241 nan 8.310 nan 0.000 0.499 82 M N 3.120 122.710 119.600 -0.017 0.000 2.216 82 M HA 0.314 4.794 4.480 -0.000 0.000 0.356 82 M C 0.343 176.636 176.300 -0.012 0.000 1.205 82 M CA -0.554 54.736 55.300 -0.017 0.000 1.122 82 M CB 0.800 33.389 32.600 -0.018 0.000 1.571 82 M HN 0.541 nan 8.290 nan 0.000 0.464 83 K N 2.542 122.935 120.400 -0.011 0.000 2.107 83 K HA 0.674 4.994 4.320 -0.000 0.000 0.251 83 K C -0.432 176.163 176.600 -0.008 0.000 1.012 83 K CA -0.409 55.873 56.287 -0.008 0.000 0.920 83 K CB 1.372 33.868 32.500 -0.007 0.000 1.033 83 K HN 0.608 nan 8.250 nan 0.000 0.478 84 R N -0.424 120.073 120.500 -0.006 0.000 2.764 84 R HA 0.436 4.776 4.340 -0.000 0.000 0.276 84 R C -1.494 174.804 176.300 -0.004 0.000 1.021 84 R CA -0.559 55.538 56.100 -0.005 0.000 0.870 84 R CB 0.778 31.075 30.300 -0.005 0.000 1.293 84 R HN 0.482 nan 8.270 nan 0.000 0.469 85 I N 0.866 121.434 120.570 -0.004 0.000 2.646 85 I HA 0.560 4.730 4.170 -0.000 0.000 0.299 85 I C -0.685 175.431 176.117 -0.002 0.000 1.036 85 I CA -0.516 60.783 61.300 -0.003 0.000 1.074 85 I CB 2.044 40.043 38.000 -0.003 0.000 1.258 85 I HN 0.320 nan 8.210 nan 0.000 0.430 86 M N 5.551 125.150 119.600 -0.002 0.000 2.060 86 M HA 0.409 4.889 4.480 -0.000 0.000 0.275 86 M C -2.747 173.552 176.300 -0.002 0.000 0.919 86 M CA -1.989 53.309 55.300 -0.002 0.000 0.970 86 M CB 1.862 34.461 32.600 -0.002 0.000 1.670 86 M HN 0.152 nan 8.290 nan 0.000 0.440 87 P HA 0.182 nan 4.420 nan 0.000 0.262 87 P C -0.528 176.772 177.300 -0.001 0.000 1.199 87 P CA 0.194 63.294 63.100 -0.001 0.000 0.763 87 P CB 0.598 32.297 31.700 -0.001 0.000 0.790 88 R N 2.603 123.102 120.500 -0.001 0.000 3.055 88 R HA 0.802 5.142 4.340 -0.000 0.000 0.231 88 R C -0.320 175.980 176.300 -0.001 0.000 1.443 88 R CA -1.159 54.940 56.100 -0.001 0.000 1.063 88 R CB 0.320 30.620 30.300 -0.001 0.000 1.514 88 R HN 0.422 nan 8.270 nan 0.000 0.510 89 A N 0.885 123.705 122.820 -0.001 0.000 2.386 89 A HA 0.267 4.587 4.320 -0.000 0.000 0.248 89 A C -0.606 176.978 177.584 -0.001 0.000 1.082 89 A CA 0.096 52.133 52.037 -0.001 0.000 0.789 89 A CB -0.164 18.835 19.000 -0.000 0.000 1.025 89 A HN 0.684 nan 8.150 nan 0.000 0.490 90 K N 0.211 120.611 120.400 -0.001 0.000 3.035 90 K HA -0.179 4.141 4.320 -0.000 0.000 0.262 90 K C 0.676 177.275 176.600 -0.001 0.000 1.024 90 K CA 0.685 56.972 56.287 -0.001 0.000 0.748 90 K CB -2.434 30.066 32.500 -0.001 0.000 1.247 90 K HN 2.382 nan 8.250 nan 0.000 0.482 91 G N 0.672 109.471 108.800 -0.001 0.000 2.359 91 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.298 91 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.298 91 G C -0.323 174.577 174.900 -0.001 0.000 1.030 91 G CA 0.503 45.602 45.100 -0.001 0.000 1.149 91 G HN 0.407 nan 8.290 nan 0.000 0.512 92 R N -0.343 120.156 120.500 -0.001 0.000 2.670 92 R HA 0.754 5.094 4.340 -0.000 0.000 0.289 92 R C 0.223 176.523 176.300 -0.001 0.000 0.965 92 R CA -0.117 55.982 56.100 -0.001 0.000 0.899 92 R CB 1.971 32.271 30.300 -0.001 0.000 1.173 92 R HN 0.570 nan 8.270 nan 0.000 0.456 93 A N 1.732 124.551 122.820 -0.001 0.000 2.294 93 A HA 0.576 4.896 4.320 -0.000 0.000 0.330 93 A C -1.004 176.579 177.584 -0.001 0.000 1.133 93 A CA -0.568 51.468 52.037 -0.001 0.000 0.836 93 A CB 0.981 19.980 19.000 -0.001 0.000 1.190 93 A HN 0.594 nan 8.150 nan 0.000 0.492 94 D N -0.495 119.904 120.400 -0.002 0.000 2.964 94 D HA 0.381 5.021 4.640 -0.000 0.000 0.234 94 D C 0.862 177.161 176.300 -0.002 0.000 1.223 94 D CA -0.531 53.468 54.000 -0.002 0.000 0.889 94 D CB 2.002 42.801 40.800 -0.002 0.000 1.609 94 D HN 0.470 nan 8.370 nan 0.000 0.523 95 R N 2.588 123.087 120.500 -0.002 0.000 2.162 95 R HA -0.126 4.214 4.340 -0.000 0.000 0.245 95 R C 0.717 177.015 176.300 -0.003 0.000 1.129 95 R CA 1.161 57.260 56.100 -0.003 0.000 0.940 95 R CB -0.699 29.599 30.300 -0.003 0.000 0.875 95 R HN 0.774 nan 8.270 nan 0.000 0.437 96 I N 0.093 120.661 120.570 -0.003 0.000 6.340 96 I HA -0.284 3.886 4.170 -0.000 0.000 0.126 96 I C -1.511 174.603 176.117 -0.004 0.000 1.427 96 I CA 0.108 61.406 61.300 -0.003 0.000 2.506 96 I CB 0.002 38.000 38.000 -0.003 0.000 2.696 96 I HN 0.085 nan 8.210 nan 0.000 0.291 97 L N 9.167 130.387 121.223 -0.005 0.000 2.272 97 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 97 L C 0.262 177.128 176.870 -0.007 0.000 1.032 97 L CA 0.105 54.942 54.840 -0.006 0.000 0.810 97 L CB 1.405 43.460 42.059 -0.007 0.000 1.205 97 L HN 0.341 nan 8.230 nan 0.000 0.422 98 K N 5.482 125.878 120.400 -0.008 0.000 2.291 98 K HA 0.291 4.611 4.320 -0.000 0.000 0.242 98 K C -0.240 176.354 176.600 -0.010 0.000 1.098 98 K CA -0.448 55.835 56.287 -0.007 0.000 1.036 98 K CB 0.335 32.832 32.500 -0.006 0.000 1.655 98 K HN 0.520 nan 8.250 nan 0.000 0.432 99 R N 0.287 120.779 120.500 -0.013 0.000 2.707 99 R HA 0.229 4.569 4.340 -0.000 0.000 0.270 99 R C 0.493 176.778 176.300 -0.024 0.000 1.083 99 R CA -0.308 55.779 56.100 -0.021 0.000 1.182 99 R CB 0.052 30.338 30.300 -0.024 0.000 1.084 99 R HN 0.326 nan 8.270 nan 0.000 0.528 100 T N -2.204 112.324 114.554 -0.043 0.000 2.619 100 T HA 0.649 4.999 4.350 -0.000 0.000 0.244 100 T C -0.256 174.377 174.700 -0.112 0.000 0.893 100 T CA -0.404 61.663 62.100 -0.056 0.000 1.093 100 T CB 1.208 70.059 68.868 -0.028 0.000 1.567 100 T HN 0.847 nan 8.240 nan 0.000 0.549 101 S N -0.446 115.145 115.700 -0.182 0.000 2.608 101 S HA 0.350 4.820 4.470 -0.000 0.000 0.285 101 S C -1.997 172.463 174.600 -0.233 0.000 1.108 101 S CA -1.025 57.044 58.200 -0.217 0.000 0.858 101 S CB 0.556 63.698 63.200 -0.096 0.000 1.077 101 S HN 0.866 nan 8.310 nan 0.000 0.450 102 H N 2.018 121.025 119.070 -0.105 0.000 2.680 102 H HA 0.455 5.011 4.556 0.000 0.000 0.260 102 H C -0.269 174.992 175.328 -0.111 0.000 1.328 102 H CA -0.805 55.154 56.048 -0.148 0.000 1.269 102 H CB -0.012 29.688 29.762 -0.105 0.000 1.446 102 H HN 0.554 nan 8.280 nan 0.000 0.527 103 I N 2.939 123.498 120.570 -0.018 0.000 2.505 103 I HA 0.009 4.179 4.170 -0.000 0.000 0.287 103 I C 0.341 176.384 176.117 -0.124 0.000 1.104 103 I CA 0.526 61.795 61.300 -0.050 0.000 1.387 103 I CB 0.360 38.362 38.000 0.003 0.000 1.404 103 I HN 0.282 nan 8.210 nan 0.000 0.528 104 T N 6.061 120.428 114.554 -0.312 0.000 2.792 104 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 104 T C -0.231 174.178 174.700 -0.484 0.000 0.990 104 T CA -0.524 61.292 62.100 -0.474 0.000 0.960 104 T CB 1.906 70.249 68.868 -0.875 0.000 0.939 104 T HN 0.184 nan 8.240 nan 0.000 0.439 105 V N 3.317 123.068 119.914 -0.272 0.000 2.555 105 V HA 0.596 4.716 4.120 -0.000 0.000 0.302 105 V C -0.490 175.531 176.094 -0.122 0.000 1.038 105 V CA -0.802 61.392 62.300 -0.177 0.000 0.887 105 V CB 2.099 33.865 31.823 -0.094 0.000 0.991 105 V HN 0.723 nan 8.190 nan 0.000 0.434 106 V N 4.917 124.786 119.914 -0.076 0.000 2.357 106 V HA 0.346 4.466 4.120 -0.000 0.000 0.281 106 V C -0.276 175.816 176.094 -0.003 0.000 1.015 106 V CA -0.573 61.714 62.300 -0.022 0.000 0.827 106 V CB 1.686 33.523 31.823 0.023 0.000 1.018 106 V HN 0.631 nan 8.190 nan 0.000 0.432 107 V N 4.951 124.863 119.914 -0.004 0.000 2.383 107 V HA 0.819 4.939 4.120 -0.000 0.000 0.275 107 V C 0.096 176.195 176.094 0.008 0.000 1.036 107 V CA 0.569 62.870 62.300 0.002 0.000 0.889 107 V CB 1.672 33.495 31.823 -0.000 0.000 0.985 107 V HN 0.918 nan 8.190 nan 0.000 0.459 108 S N 3.435 119.142 115.700 0.011 0.000 2.661 108 S HA 0.470 4.940 4.470 -0.000 0.000 0.285 108 S C 0.325 174.931 174.600 0.010 0.000 1.138 108 S CA -0.083 58.124 58.200 0.012 0.000 0.855 108 S CB 1.934 65.144 63.200 0.016 0.000 1.136 108 S HN 0.859 nan 8.310 nan 0.000 0.484 109 D N 1.305 121.710 120.400 0.009 0.000 2.127 109 D HA 0.073 4.713 4.640 -0.000 0.000 0.206 109 D C 1.014 177.319 176.300 0.008 0.000 0.989 109 D CA 1.324 55.328 54.000 0.007 0.000 0.877 109 D CB 0.063 40.867 40.800 0.006 0.000 1.042 109 D HN 0.307 nan 8.370 nan 0.000 0.455 110 R N 0.000 120.505 120.500 0.008 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.105 56.100 0.008 0.000 0.921 110 R CB 0.000 30.304 30.300 0.006 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535