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 2awb_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 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 E N 1.746 121.958 120.200 0.019 0.000 2.672 2 E HA -0.037 4.313 4.350 0.000 0.000 0.234 2 E C 0.870 177.477 176.600 0.012 0.000 1.162 2 E CA 0.887 57.297 56.400 0.016 0.000 0.952 2 E CB 0.289 29.997 29.700 0.014 0.000 0.987 2 E HN 0.498 nan 8.360 nan 0.000 0.507 3 T N 2.248 116.811 114.554 0.014 0.000 12.862 3 T HA -0.293 4.057 4.350 0.000 0.000 0.413 3 T C 0.615 175.317 174.700 0.004 0.000 1.489 3 T CA 0.989 63.095 62.100 0.010 0.000 2.437 3 T CB -1.386 67.485 68.868 0.006 0.000 2.763 3 T HN 0.684 nan 8.240 nan 0.000 0.666 4 I N 0.857 121.428 120.570 0.001 0.000 4.597 4 I HA -0.138 4.032 4.170 0.000 0.000 0.126 4 I C 0.107 176.219 176.117 -0.009 0.000 1.125 4 I CA 0.858 62.156 61.300 -0.003 0.000 2.678 4 I CB -0.621 37.387 38.000 0.013 0.000 1.753 4 I HN 0.703 nan 8.210 nan 0.000 0.329 5 A N 7.691 130.498 122.820 -0.021 0.000 2.409 5 A HA 0.666 4.986 4.320 0.000 0.000 0.300 5 A C -0.306 177.274 177.584 -0.007 0.000 1.273 5 A CA -0.751 51.279 52.037 -0.012 0.000 0.774 5 A CB 0.878 19.869 19.000 -0.015 0.000 1.144 5 A HN 0.604 nan 8.150 nan 0.000 0.472 6 K N 0.668 121.075 120.400 0.011 0.000 2.156 6 K HA 0.471 4.791 4.320 0.000 0.000 0.250 6 K C 0.325 176.966 176.600 0.068 0.000 0.955 6 K CA -0.683 55.624 56.287 0.033 0.000 0.855 6 K CB 1.640 34.148 32.500 0.013 0.000 1.101 6 K HN 0.766 nan 8.250 nan 0.000 0.434 7 H N 1.918 121.006 119.070 0.031 0.000 2.481 7 H HA 0.246 4.802 4.556 0.000 0.000 0.291 7 H C -0.745 174.618 175.328 0.059 0.000 1.009 7 H CA 0.587 56.654 56.048 0.032 0.000 1.282 7 H CB 0.691 30.478 29.762 0.042 0.000 1.457 7 H HN 0.467 nan 8.280 nan 0.000 0.525 8 R N 1.079 121.550 120.500 -0.048 0.000 1.282 8 R HA -0.205 4.135 4.340 0.000 0.000 0.415 8 R C -0.646 175.713 176.300 0.099 0.000 1.333 8 R CA 0.882 57.083 56.100 0.168 0.000 1.160 8 R CB -1.650 28.556 30.300 -0.158 0.000 3.395 8 R HN 0.864 nan 8.270 nan 0.000 0.494 9 H N -0.198 118.966 119.070 0.157 0.000 2.100 9 H HA -0.323 4.233 4.556 0.000 0.000 0.090 9 H C 1.318 176.742 175.328 0.159 0.000 0.626 9 H CA 2.647 58.729 56.048 0.056 0.000 1.813 9 H CB -1.724 28.048 29.762 0.018 0.000 2.127 9 H HN 1.500 nan 8.280 nan 0.000 0.946 10 A N 0.131 123.242 122.820 0.486 0.000 3.995 10 A HA -0.247 4.073 4.320 0.000 0.000 0.247 10 A C 1.105 178.804 177.584 0.190 0.000 0.802 10 A CA 2.548 54.836 52.037 0.417 0.000 1.413 10 A CB -1.783 17.402 19.000 0.308 0.000 1.038 10 A HN 1.770 nan 8.150 nan 0.000 0.728 11 R N -1.392 119.193 120.500 0.142 0.000 2.855 11 R HA 0.011 4.351 4.340 0.000 0.000 0.288 11 R C -0.078 176.246 176.300 0.040 0.000 0.942 11 R CA 2.101 58.241 56.100 0.066 0.000 0.705 11 R CB -1.949 28.393 30.300 0.071 0.000 1.791 11 R HN 1.992 nan 8.270 nan 0.000 0.478 12 S N 0.801 116.515 115.700 0.024 0.000 2.946 12 S HA 0.235 4.705 4.470 0.000 0.000 0.194 12 S C -0.181 174.420 174.600 0.002 0.000 0.773 12 S CA 1.213 59.420 58.200 0.012 0.000 1.082 12 S CB -0.980 62.230 63.200 0.016 0.000 1.393 12 S HN 2.117 nan 8.310 nan 0.000 0.551 13 S N 0.698 116.391 115.700 -0.012 0.000 3.323 13 S HA -0.043 4.427 4.470 0.000 0.000 0.637 13 S C 1.089 175.679 174.600 -0.018 0.000 2.667 13 S CA 0.625 58.811 58.200 -0.023 0.000 2.852 13 S CB -1.328 61.863 63.200 -0.016 0.000 0.331 13 S HN 1.822 nan 8.310 nan 0.000 1.796 14 A N 0.733 123.542 122.820 -0.017 0.000 1.983 14 A HA 0.264 4.584 4.320 0.000 0.000 0.207 14 A C 2.285 179.874 177.584 0.008 0.000 1.412 14 A CA 1.042 53.077 52.037 -0.004 0.000 0.750 14 A CB -1.096 17.898 19.000 -0.010 0.000 1.047 14 A HN 1.281 nan 8.150 nan 0.000 0.504 15 Q N 0.273 120.076 119.800 0.005 0.000 2.308 15 Q HA -0.181 4.159 4.340 0.000 0.000 0.209 15 Q C 1.603 177.608 176.000 0.009 0.000 0.985 15 Q CA 1.785 57.593 55.803 0.009 0.000 0.881 15 Q CB -0.375 28.366 28.738 0.004 0.000 0.917 15 Q HN 0.593 nan 8.270 nan 0.000 0.443 16 K N 0.423 120.826 120.400 0.006 0.000 2.062 16 K HA -0.042 4.278 4.320 0.000 0.000 0.205 16 K C 2.047 178.651 176.600 0.008 0.000 1.051 16 K CA 1.338 57.628 56.287 0.005 0.000 0.941 16 K CB 0.164 32.665 32.500 0.002 0.000 0.719 16 K HN 0.074 nan 8.250 nan 0.000 0.440 17 V N 1.408 121.328 119.914 0.011 0.000 2.488 17 V HA -0.147 3.973 4.120 0.000 0.000 0.246 17 V C 2.336 178.440 176.094 0.017 0.000 1.046 17 V CA 1.151 63.459 62.300 0.013 0.000 1.053 17 V CB -0.485 31.351 31.823 0.021 0.000 0.679 17 V HN 0.300 nan 8.190 nan 0.000 0.458 18 R N 0.760 121.275 120.500 0.024 0.000 2.113 18 R HA -0.205 4.135 4.340 0.000 0.000 0.244 18 R C 2.157 178.470 176.300 0.023 0.000 1.142 18 R CA 2.036 58.154 56.100 0.030 0.000 0.953 18 R CB -0.647 29.674 30.300 0.035 0.000 0.860 18 R HN 0.550 nan 8.270 nan 0.000 0.438 19 L N -0.023 121.211 121.223 0.017 0.000 2.187 19 L HA -0.112 4.228 4.340 0.000 0.000 0.213 19 L C 2.528 179.405 176.870 0.012 0.000 1.100 19 L CA 0.771 55.620 54.840 0.014 0.000 0.765 19 L CB -0.574 41.492 42.059 0.011 0.000 0.904 19 L HN 0.038 nan 8.230 nan 0.000 0.437 20 V N -0.195 119.725 119.914 0.009 0.000 3.306 20 V HA 0.037 4.157 4.120 0.000 0.000 0.264 20 V C 2.270 178.366 176.094 0.004 0.000 1.149 20 V CA 1.336 63.639 62.300 0.006 0.000 1.143 20 V CB 0.376 32.199 31.823 0.000 0.000 0.767 20 V HN 0.420 nan 8.190 nan 0.000 0.476 21 A N -1.175 121.648 122.820 0.006 0.000 2.085 21 A HA 0.066 4.386 4.320 0.000 0.000 0.208 21 A C 1.769 179.358 177.584 0.007 0.000 1.191 21 A CA 0.714 52.752 52.037 0.002 0.000 0.799 21 A CB -0.219 18.779 19.000 -0.002 0.000 0.877 21 A HN 0.517 nan 8.150 nan 0.000 0.473 22 D N 0.549 120.958 120.400 0.015 0.000 2.182 22 D HA -0.164 4.476 4.640 0.000 0.000 0.193 22 D C 1.267 177.577 176.300 0.016 0.000 0.999 22 D CA 1.047 55.059 54.000 0.019 0.000 0.850 22 D CB -0.444 40.368 40.800 0.021 0.000 0.994 22 D HN 0.197 nan 8.370 nan 0.000 0.450 23 L N 1.315 122.546 121.223 0.014 0.000 2.786 23 L HA -0.019 4.321 4.340 0.000 0.000 0.250 23 L C 0.539 177.416 176.870 0.012 0.000 1.151 23 L CA 0.728 55.576 54.840 0.013 0.000 0.910 23 L CB -0.643 41.424 42.059 0.013 0.000 1.082 23 L HN 0.147 nan 8.230 nan 0.000 0.433 24 I N -1.376 119.200 120.570 0.009 0.000 3.241 24 I HA 0.129 4.299 4.170 0.000 0.000 0.333 24 I C 0.896 177.013 176.117 0.000 0.000 1.534 24 I CA -0.242 61.062 61.300 0.006 0.000 0.979 24 I CB -0.473 37.530 38.000 0.004 0.000 1.497 24 I HN 0.108 nan 8.210 nan 0.000 0.530 25 R N 1.972 122.474 120.500 0.003 0.000 1.557 25 R HA 0.613 4.953 4.340 0.000 0.000 0.106 25 R C 1.155 177.456 176.300 0.001 0.000 1.616 25 R CA 0.100 56.200 56.100 -0.000 0.000 1.892 25 R CB -1.437 28.868 30.300 0.008 0.000 1.185 25 R HN 0.043 nan 8.270 nan 0.000 0.608 26 G N 0.878 109.682 108.800 0.006 0.000 2.669 26 G HA2 0.096 4.056 3.960 0.000 0.000 0.227 26 G HA3 0.096 4.056 3.960 0.000 0.000 0.227 26 G C -0.687 174.217 174.900 0.006 0.000 1.210 26 G CA 0.718 45.823 45.100 0.008 0.000 0.855 26 G HN 0.617 nan 8.290 nan 0.000 0.551 27 K N 0.196 120.599 120.400 0.006 0.000 1.970 27 K HA -0.324 3.996 4.320 0.000 0.000 0.407 27 K C 1.366 177.969 176.600 0.005 0.000 1.724 27 K CA 1.746 58.037 56.287 0.006 0.000 0.807 27 K CB -0.866 31.638 32.500 0.007 0.000 1.153 27 K HN 1.028 nan 8.250 nan 0.000 0.789 28 K N -3.364 117.040 120.400 0.006 0.000 3.807 28 K HA -0.350 3.970 4.320 0.000 0.000 0.199 28 K C 0.940 177.544 176.600 0.006 0.000 0.845 28 K CA 1.936 58.228 56.287 0.007 0.000 0.580 28 K CB -1.741 30.764 32.500 0.008 0.000 0.757 28 K HN 0.671 nan 8.250 nan 0.000 0.744 29 V N -2.381 117.535 119.914 0.004 0.000 0.516 29 V HA -0.415 3.705 4.120 0.000 0.000 0.092 29 V C 1.836 177.934 176.094 0.006 0.000 2.243 29 V CA 2.833 65.134 62.300 0.002 0.000 3.573 29 V CB -1.622 30.201 31.823 0.001 0.000 0.862 29 V HN 0.669 nan 8.190 nan 0.000 0.902 30 S N -0.880 114.826 115.700 0.009 0.000 2.387 30 S HA -0.192 4.278 4.470 0.000 0.000 0.226 30 S C 1.539 176.152 174.600 0.022 0.000 1.026 30 S CA 1.907 60.115 58.200 0.014 0.000 0.972 30 S CB -0.202 63.006 63.200 0.013 0.000 0.814 30 S HN 0.812 nan 8.310 nan 0.000 0.477 31 Q N 1.169 120.981 119.800 0.020 0.000 2.049 31 Q HA 0.083 4.423 4.340 0.000 0.000 0.198 31 Q C 2.622 178.641 176.000 0.031 0.000 0.971 31 Q CA 1.142 56.962 55.803 0.027 0.000 0.833 31 Q CB -0.499 28.251 28.738 0.020 0.000 0.896 31 Q HN 0.581 nan 8.270 nan 0.000 0.434 32 A N 1.250 124.081 122.820 0.019 0.000 1.884 32 A HA -0.235 4.085 4.320 0.000 0.000 0.219 32 A C 2.001 179.594 177.584 0.014 0.000 1.197 32 A CA 1.429 53.474 52.037 0.013 0.000 0.637 32 A CB -0.910 18.091 19.000 0.002 0.000 0.827 32 A HN 0.312 nan 8.150 nan 0.000 0.450 33 L N -0.217 121.012 121.223 0.010 0.000 2.127 33 L HA -0.189 4.151 4.340 0.000 0.000 0.211 33 L C 1.943 178.822 176.870 0.015 0.000 1.089 33 L CA 2.087 56.928 54.840 0.001 0.000 0.757 33 L CB -1.480 40.578 42.059 -0.001 0.000 0.899 33 L HN 0.442 nan 8.230 nan 0.000 0.434 34 D N -0.380 120.054 120.400 0.057 0.000 2.110 34 D HA -0.082 4.558 4.640 0.000 0.000 0.202 34 D C 2.343 178.745 176.300 0.169 0.000 0.975 34 D CA 0.756 54.841 54.000 0.141 0.000 0.839 34 D CB 0.080 40.968 40.800 0.147 0.000 0.996 34 D HN 0.256 nan 8.370 nan 0.000 0.464 35 I N 1.218 121.849 120.570 0.102 0.000 2.113 35 I HA -0.298 3.872 4.170 0.000 0.000 0.242 35 I C 2.548 178.708 176.117 0.072 0.000 1.064 35 I CA 1.039 62.390 61.300 0.085 0.000 1.320 35 I CB -0.356 37.671 38.000 0.045 0.000 1.028 35 I HN -0.000 nan 8.210 nan 0.000 0.406 36 L N -0.283 120.958 121.223 0.031 0.000 2.005 36 L HA -0.204 4.136 4.340 0.000 0.000 0.207 36 L C 2.706 179.554 176.870 -0.037 0.000 1.072 36 L CA 1.923 56.762 54.840 -0.003 0.000 0.744 36 L CB -0.947 41.099 42.059 -0.021 0.000 0.895 36 L HN 0.289 nan 8.230 nan 0.000 0.433 37 T N -1.496 113.006 114.554 -0.088 0.000 2.977 37 T HA -0.186 4.164 4.350 0.000 0.000 0.271 37 T C 1.255 175.716 174.700 -0.398 0.000 1.105 37 T CA 1.341 63.293 62.100 -0.247 0.000 1.116 37 T CB -0.145 68.520 68.868 -0.338 0.000 0.878 37 T HN 0.313 nan 8.240 nan 0.000 0.509 38 Y N -0.069 120.226 120.300 -0.008 0.000 2.481 38 Y HA 0.318 4.868 4.550 -0.000 0.000 0.247 38 Y C 1.296 177.192 175.900 -0.006 0.000 1.151 38 Y CA -0.383 57.713 58.100 -0.006 0.000 1.238 38 Y CB 0.825 39.282 38.460 -0.005 0.000 1.179 38 Y HN 0.066 nan 8.280 nan 0.000 0.524 39 T N 1.374 115.985 114.554 0.094 0.000 2.875 39 T HA 0.185 4.535 4.350 0.000 0.000 0.307 39 T C -0.414 174.302 174.700 0.027 0.000 1.013 39 T CA -0.529 61.607 62.100 0.059 0.000 0.970 39 T CB -0.718 68.174 68.868 0.041 0.000 0.986 39 T HN 0.113 nan 8.240 nan 0.000 0.536 40 N N 4.624 123.342 118.700 0.030 0.000 2.452 40 N HA 0.362 5.102 4.740 0.000 0.000 0.266 40 N C -0.845 174.669 175.510 0.007 0.000 1.209 40 N CA 0.267 53.325 53.050 0.013 0.000 0.929 40 N CB 0.268 38.766 38.487 0.018 0.000 1.063 40 N HN 0.771 nan 8.380 nan 0.000 0.472 41 K N 0.301 120.700 120.400 -0.002 0.000 2.815 41 K HA 0.009 4.329 4.320 0.000 0.000 0.322 41 K C -0.213 176.381 176.600 -0.010 0.000 1.266 41 K CA -0.773 55.512 56.287 -0.003 0.000 1.076 41 K CB 0.019 32.520 32.500 0.001 0.000 1.371 41 K HN 0.101 nan 8.250 nan 0.000 0.431 42 K N 2.138 122.531 120.400 -0.011 0.000 2.366 42 K HA -0.213 4.107 4.320 0.000 0.000 0.202 42 K C 1.486 178.075 176.600 -0.019 0.000 1.045 42 K CA 2.018 58.295 56.287 -0.017 0.000 0.934 42 K CB -0.325 32.167 32.500 -0.013 0.000 0.746 42 K HN 0.718 nan 8.250 nan 0.000 0.470 43 A N 1.160 123.973 122.820 -0.012 0.000 1.958 43 A HA -0.186 4.134 4.320 0.000 0.000 0.221 43 A C 2.105 179.677 177.584 -0.019 0.000 1.178 43 A CA 2.000 54.030 52.037 -0.011 0.000 0.642 43 A CB -0.725 18.273 19.000 -0.004 0.000 0.816 43 A HN 0.443 nan 8.150 nan 0.000 0.453 44 A N -0.069 122.736 122.820 -0.024 0.000 2.207 44 A HA 0.346 4.666 4.320 0.000 0.000 0.205 44 A C 0.901 178.454 177.584 -0.050 0.000 1.310 44 A CA 0.655 52.671 52.037 -0.034 0.000 0.926 44 A CB -1.659 17.320 19.000 -0.035 0.000 0.778 44 A HN 0.997 nan 8.150 nan 0.000 0.497 45 V N -3.076 116.805 119.914 -0.055 0.000 2.555 45 V HA 0.360 4.480 4.120 0.000 0.000 0.286 45 V C 0.963 176.982 176.094 -0.125 0.000 1.044 45 V CA -0.177 62.072 62.300 -0.085 0.000 1.026 45 V CB 0.024 31.800 31.823 -0.079 0.000 0.981 45 V HN 0.533 nan 8.190 nan 0.000 0.480 46 L N 1.535 122.659 121.223 -0.165 0.000 4.436 46 L HA -0.271 4.069 4.340 0.000 0.000 0.436 46 L C 1.431 178.234 176.870 -0.111 0.000 1.128 46 L CA 0.890 55.607 54.840 -0.205 0.000 0.973 46 L CB -1.816 39.945 42.059 -0.497 0.000 1.899 46 L HN 0.665 nan 8.230 nan 0.000 1.002 47 V N -0.889 118.978 119.914 -0.077 0.000 2.374 47 V HA -0.158 3.962 4.120 0.000 0.000 0.241 47 V C 2.324 178.390 176.094 -0.047 0.000 1.034 47 V CA 1.948 64.219 62.300 -0.049 0.000 1.037 47 V CB -0.204 31.596 31.823 -0.038 0.000 0.682 47 V HN 0.493 nan 8.190 nan 0.000 0.463 48 K N 0.254 120.623 120.400 -0.051 0.000 2.211 48 K HA -0.141 4.179 4.320 0.000 0.000 0.203 48 K C 2.151 178.723 176.600 -0.048 0.000 1.050 48 K CA 1.271 57.529 56.287 -0.048 0.000 0.945 48 K CB -0.012 32.455 32.500 -0.056 0.000 0.732 48 K HN 0.317 nan 8.250 nan 0.000 0.451 49 K N 0.292 120.657 120.400 -0.058 0.000 2.021 49 K HA -0.081 4.239 4.320 0.000 0.000 0.205 49 K C 2.086 178.664 176.600 -0.037 0.000 1.047 49 K CA 1.450 57.704 56.287 -0.055 0.000 0.943 49 K CB -0.061 32.389 32.500 -0.082 0.000 0.725 49 K HN 0.157 nan 8.250 nan 0.000 0.439 50 V N -0.084 119.809 119.914 -0.034 0.000 2.490 50 V HA -0.201 3.919 4.120 0.000 0.000 0.250 50 V C 2.150 178.230 176.094 -0.022 0.000 1.061 50 V CA 1.282 63.573 62.300 -0.015 0.000 1.064 50 V CB -0.670 31.149 31.823 -0.007 0.000 0.670 50 V HN 0.096 nan 8.190 nan 0.000 0.461 51 L N 0.860 122.066 121.223 -0.029 0.000 2.083 51 L HA -0.072 4.268 4.340 0.000 0.000 0.209 51 L C 2.628 179.486 176.870 -0.019 0.000 1.083 51 L CA 1.912 56.736 54.840 -0.026 0.000 0.752 51 L CB -0.960 41.083 42.059 -0.026 0.000 0.899 51 L HN 0.425 nan 8.230 nan 0.000 0.433 52 E N -1.410 118.777 120.200 -0.021 0.000 2.110 52 E HA -0.188 4.162 4.350 0.000 0.000 0.193 52 E C 2.139 178.732 176.600 -0.012 0.000 0.988 52 E CA 1.462 57.852 56.400 -0.017 0.000 0.804 52 E CB -0.031 29.657 29.700 -0.021 0.000 0.745 52 E HN 0.452 nan 8.360 nan 0.000 0.458 53 S N 0.489 116.182 115.700 -0.012 0.000 2.362 53 S HA -0.049 4.421 4.470 0.000 0.000 0.221 53 S C 2.103 176.699 174.600 -0.007 0.000 1.032 53 S CA 0.742 58.937 58.200 -0.009 0.000 0.973 53 S CB -0.061 63.135 63.200 -0.006 0.000 0.849 53 S HN 0.355 nan 8.310 nan 0.000 0.465 54 A N 0.428 123.242 122.820 -0.011 0.000 2.131 54 A HA -0.033 4.287 4.320 0.000 0.000 0.220 54 A C 1.933 179.515 177.584 -0.004 0.000 1.158 54 A CA 1.149 53.179 52.037 -0.011 0.000 0.665 54 A CB -0.398 18.588 19.000 -0.023 0.000 0.795 54 A HN 0.441 nan 8.150 nan 0.000 0.460 55 I N -1.783 118.786 120.570 -0.002 0.000 3.339 55 I HA 0.139 4.309 4.170 0.000 0.000 0.285 55 I C 2.534 178.659 176.117 0.014 0.000 1.201 55 I CA 0.921 62.224 61.300 0.004 0.000 1.434 55 I CB -0.044 37.957 38.000 0.001 0.000 1.152 55 I HN 0.220 nan 8.210 nan 0.000 0.443 56 A N 0.421 123.248 122.820 0.013 0.000 1.898 56 A HA -0.214 4.106 4.320 0.000 0.000 0.216 56 A C 2.014 179.626 177.584 0.047 0.000 1.181 56 A CA 2.156 54.208 52.037 0.025 0.000 0.620 56 A CB -1.060 17.945 19.000 0.009 0.000 0.819 56 A HN 0.527 nan 8.150 nan 0.000 0.442 57 N N 0.326 119.044 118.700 0.029 0.000 2.025 57 N HA -0.117 4.623 4.740 0.000 0.000 0.194 57 N C 1.824 177.372 175.510 0.064 0.000 1.044 57 N CA 1.146 54.222 53.050 0.044 0.000 0.851 57 N CB -0.321 38.178 38.487 0.020 0.000 1.036 57 N HN 0.457 nan 8.380 nan 0.000 0.422 58 A N 0.813 123.656 122.820 0.038 0.000 2.234 58 A HA -0.196 4.124 4.320 0.000 0.000 0.216 58 A C 1.942 179.546 177.584 0.032 0.000 1.167 58 A CA 1.177 53.232 52.037 0.030 0.000 0.698 58 A CB -0.388 18.622 19.000 0.017 0.000 0.779 58 A HN 0.486 nan 8.150 nan 0.000 0.475 59 E N -1.283 118.946 120.200 0.049 0.000 2.121 59 E HA -0.126 4.224 4.350 0.000 0.000 0.194 59 E C 1.952 178.583 176.600 0.052 0.000 0.940 59 E CA 0.298 56.723 56.400 0.042 0.000 0.884 59 E CB -0.613 29.113 29.700 0.044 0.000 0.874 59 E HN 0.682 nan 8.360 nan 0.000 0.471 60 H N 2.019 121.087 119.070 -0.003 0.000 2.289 60 H HA -0.137 4.419 4.556 0.000 0.000 0.296 60 H C 0.406 175.732 175.328 -0.002 0.000 1.091 60 H CA 2.134 58.180 56.048 -0.003 0.000 1.274 60 H CB -0.094 29.666 29.762 -0.003 0.000 1.364 60 H HN 0.265 nan 8.280 nan 0.000 0.490 61 N N 1.117 119.901 118.700 0.140 0.000 2.538 61 N HA 0.202 4.942 4.740 0.000 0.000 0.291 61 N C -1.145 174.380 175.510 0.025 0.000 1.323 61 N CA -0.400 52.688 53.050 0.063 0.000 0.934 61 N CB 0.809 39.415 38.487 0.200 0.000 1.255 61 N HN 0.163 nan 8.380 nan 0.000 0.509 62 D N -2.138 118.261 120.400 -0.002 0.000 2.725 62 D HA 0.276 4.916 4.640 0.000 0.000 0.292 62 D C 0.219 176.514 176.300 -0.009 0.000 1.288 62 D CA -0.615 53.385 54.000 0.000 0.000 0.784 62 D CB 1.479 42.288 40.800 0.015 0.000 1.308 62 D HN 0.161 nan 8.370 nan 0.000 0.429 63 G N 0.308 109.104 108.800 -0.006 0.000 3.078 63 G HA2 0.493 4.453 3.960 0.000 0.000 0.163 63 G HA3 0.493 4.453 3.960 0.000 0.000 0.163 63 G C 0.102 175.001 174.900 -0.002 0.000 1.894 63 G CA 1.213 46.309 45.100 -0.007 0.000 0.951 63 G HN 1.206 nan 8.290 nan 0.000 0.446 64 A N -1.969 120.851 122.820 0.000 0.000 2.861 64 A HA 0.006 4.326 4.320 0.000 0.000 0.672 64 A C -0.021 177.565 177.584 0.002 0.000 0.374 64 A CA 1.209 53.248 52.037 0.003 0.000 0.264 64 A CB -1.105 17.899 19.000 0.005 0.000 3.872 64 A HN 0.666 nan 8.150 nan 0.000 0.543 65 D N -0.766 119.636 120.400 0.003 0.000 3.237 65 D HA 0.472 5.112 4.640 0.000 0.000 0.227 65 D C 1.336 177.639 176.300 0.004 0.000 1.378 65 D CA 0.268 54.270 54.000 0.003 0.000 1.066 65 D CB 0.110 40.911 40.800 0.002 0.000 1.237 65 D HN 0.750 nan 8.370 nan 0.000 0.629 66 I N 0.763 121.336 120.570 0.004 0.000 3.172 66 I HA -0.008 4.162 4.170 0.000 0.000 0.278 66 I C 1.020 177.140 176.117 0.005 0.000 1.174 66 I CA 0.964 62.267 61.300 0.005 0.000 1.445 66 I CB -0.013 37.990 38.000 0.006 0.000 1.175 66 I HN 0.027 nan 8.210 nan 0.000 0.447 67 D N 1.429 121.832 120.400 0.004 0.000 2.310 67 D HA -0.070 4.570 4.640 0.000 0.000 0.212 67 D C 0.560 176.863 176.300 0.004 0.000 0.965 67 D CA 0.763 54.766 54.000 0.004 0.000 0.879 67 D CB -0.222 40.580 40.800 0.004 0.000 0.921 67 D HN 0.457 nan 8.370 nan 0.000 0.510 68 D N 0.102 120.504 120.400 0.004 0.000 2.507 68 D HA 0.229 4.869 4.640 0.000 0.000 0.280 68 D C 0.561 176.864 176.300 0.004 0.000 1.219 68 D CA -0.567 53.435 54.000 0.004 0.000 1.085 68 D CB 0.940 41.742 40.800 0.004 0.000 1.134 68 D HN -0.261 nan 8.370 nan 0.000 0.583 69 L N -0.664 120.562 121.223 0.004 0.000 1.299 69 L HA -0.225 4.115 4.340 0.000 0.000 0.392 69 L C 0.470 177.341 176.870 0.002 0.000 1.003 69 L CA 0.774 55.616 54.840 0.003 0.000 1.227 69 L CB -1.088 40.972 42.059 0.002 0.000 0.619 69 L HN 0.755 nan 8.230 nan 0.000 0.333 70 K N 0.747 121.148 120.400 0.001 0.000 2.517 70 K HA 0.401 4.721 4.320 0.000 0.000 0.210 70 K C -0.138 176.461 176.600 -0.002 0.000 1.166 70 K CA 0.040 56.328 56.287 0.002 0.000 1.030 70 K CB 1.029 33.532 32.500 0.005 0.000 0.974 70 K HN 0.362 nan 8.250 nan 0.000 0.585 71 V N 2.377 122.288 119.914 -0.006 0.000 5.775 71 V HA -0.274 3.846 4.120 0.000 0.000 0.276 71 V C 1.491 177.580 176.094 -0.009 0.000 0.650 71 V CA 1.369 63.660 62.300 -0.016 0.000 0.954 71 V CB -2.098 29.713 31.823 -0.021 0.000 1.077 71 V HN 0.600 nan 8.190 nan 0.000 0.455 72 T N 1.040 115.592 114.554 -0.003 0.000 2.624 72 T HA -0.150 4.200 4.350 0.000 0.000 0.268 72 T C 0.873 175.584 174.700 0.017 0.000 1.041 72 T CA 2.350 64.456 62.100 0.011 0.000 1.159 72 T CB 0.043 68.923 68.868 0.020 0.000 0.863 72 T HN 0.579 nan 8.240 nan 0.000 0.434 73 K N 0.411 120.815 120.400 0.007 0.000 2.551 73 K HA 0.536 4.856 4.320 0.000 0.000 0.269 73 K C -0.810 175.738 176.600 -0.086 0.000 0.949 73 K CA -0.716 55.584 56.287 0.022 0.000 0.849 73 K CB 2.053 34.622 32.500 0.114 0.000 1.411 73 K HN 0.583 nan 8.250 nan 0.000 0.432 74 I N -1.498 119.015 120.570 -0.096 0.000 2.994 74 I HA 0.839 5.009 4.170 0.000 0.000 0.306 74 I C -1.106 174.912 176.117 -0.165 0.000 1.195 74 I CA -1.121 59.992 61.300 -0.311 0.000 1.001 74 I CB 2.226 40.120 38.000 -0.177 0.000 1.244 74 I HN 0.510 nan 8.210 nan 0.000 0.437 75 F N 1.893 121.861 119.950 0.031 0.000 2.770 75 F HA 0.788 5.315 4.527 -0.000 0.000 0.313 75 F C -1.658 174.167 175.800 0.042 0.000 1.154 75 F CA -1.279 56.740 58.000 0.031 0.000 0.923 75 F CB 0.821 39.839 39.000 0.029 0.000 1.301 75 F HN 0.424 nan 8.300 nan 0.000 0.449 76 V N -0.707 119.408 119.914 0.335 0.000 2.638 76 V HA 0.706 4.826 4.120 0.000 0.000 0.306 76 V C -1.463 174.749 176.094 0.196 0.000 1.052 76 V CA -0.646 61.795 62.300 0.235 0.000 0.885 76 V CB 1.634 33.529 31.823 0.119 0.000 0.999 76 V HN 0.821 nan 8.190 nan 0.000 0.424 77 D N 2.531 123.046 120.400 0.192 0.000 2.269 77 D HA 0.410 5.050 4.640 0.000 0.000 0.244 77 D C -0.475 175.819 176.300 -0.011 0.000 0.992 77 D CA -0.520 53.546 54.000 0.110 0.000 0.894 77 D CB 2.383 43.285 40.800 0.169 0.000 1.248 77 D HN 0.718 nan 8.370 nan 0.000 0.468 78 E N 0.237 120.412 120.200 -0.041 0.000 2.373 78 E HA 0.472 4.822 4.350 0.000 0.000 0.267 78 E C 0.154 176.627 176.600 -0.212 0.000 1.032 78 E CA -0.415 55.916 56.400 -0.114 0.000 0.889 78 E CB 1.190 30.855 29.700 -0.059 0.000 0.984 78 E HN 0.470 nan 8.360 nan 0.000 0.425 79 G N 2.064 110.668 108.800 -0.327 0.000 2.816 79 G HA2 0.398 4.358 3.960 0.000 0.000 0.288 79 G HA3 0.398 4.358 3.960 0.000 0.000 0.288 79 G C -2.685 172.092 174.900 -0.204 0.000 1.334 79 G CA -1.681 43.207 45.100 -0.353 0.000 0.978 79 G HN 0.242 nan 8.290 nan 0.000 0.493 80 P HA 0.091 nan 4.420 nan 0.000 0.250 80 P C 0.208 177.411 177.300 -0.161 0.000 1.198 80 P CA 0.126 63.157 63.100 -0.115 0.000 1.118 80 P CB -0.085 31.573 31.700 -0.069 0.000 1.208 81 S N 3.214 118.845 115.700 -0.115 0.000 2.617 81 S HA 0.492 4.962 4.470 0.000 0.000 0.269 81 S C 0.236 174.798 174.600 -0.064 0.000 1.292 81 S CA -0.951 57.191 58.200 -0.098 0.000 1.010 81 S CB 0.764 63.920 63.200 -0.073 0.000 0.944 81 S HN 0.393 nan 8.310 nan 0.000 0.536 82 M N 1.602 121.172 119.600 -0.050 0.000 2.255 82 M HA 0.381 4.861 4.480 0.000 0.000 0.336 82 M C -0.653 175.633 176.300 -0.022 0.000 1.135 82 M CA -0.156 55.127 55.300 -0.029 0.000 1.145 82 M CB 0.741 33.330 32.600 -0.018 0.000 1.473 82 M HN 0.619 nan 8.290 nan 0.000 0.462 83 K N 4.029 124.420 120.400 -0.015 0.000 2.521 83 K HA 0.456 4.776 4.320 0.000 0.000 0.248 83 K C -1.347 175.248 176.600 -0.008 0.000 0.978 83 K CA -0.440 55.840 56.287 -0.012 0.000 0.947 83 K CB 1.503 33.997 32.500 -0.011 0.000 1.165 83 K HN 0.920 nan 8.250 nan 0.000 0.445 84 R N 2.232 122.728 120.500 -0.007 0.000 2.843 84 R HA 0.548 4.888 4.340 0.000 0.000 0.232 84 R C -0.690 175.607 176.300 -0.004 0.000 1.305 84 R CA -0.901 55.196 56.100 -0.005 0.000 1.096 84 R CB 1.072 31.370 30.300 -0.004 0.000 1.455 84 R HN 0.672 nan 8.270 nan 0.000 0.520 85 I N 2.083 122.652 120.570 -0.003 0.000 2.647 85 I HA 0.312 4.482 4.170 0.000 0.000 0.295 85 I C -1.472 174.643 176.117 -0.002 0.000 1.078 85 I CA -0.934 60.365 61.300 -0.003 0.000 1.048 85 I CB 2.137 40.136 38.000 -0.002 0.000 1.239 85 I HN 0.773 nan 8.210 nan 0.000 0.421 86 M N 8.914 128.512 119.600 -0.002 0.000 2.436 86 M HA 0.501 4.981 4.480 0.000 0.000 0.331 86 M C -2.223 174.076 176.300 -0.001 0.000 1.135 86 M CA -1.098 54.201 55.300 -0.002 0.000 0.987 86 M CB 2.245 34.843 32.600 -0.002 0.000 1.687 86 M HN 0.259 nan 8.290 nan 0.000 0.445 87 P HA -0.026 nan 4.420 nan 0.000 0.205 87 P C -0.778 176.521 177.300 -0.001 0.000 1.181 87 P CA 0.895 63.995 63.100 -0.001 0.000 0.933 87 P CB 0.122 31.821 31.700 -0.001 0.000 0.775 88 R N -3.552 116.947 120.500 -0.001 0.000 3.415 88 R HA 0.010 4.350 4.340 0.000 0.000 0.423 88 R C -0.538 175.761 176.300 -0.001 0.000 0.781 88 R CA 0.581 56.681 56.100 -0.001 0.000 1.292 88 R CB -1.815 28.485 30.300 -0.001 0.000 2.124 88 R HN 0.272 nan 8.270 nan 0.000 0.482 89 A N 3.189 126.008 122.820 -0.001 0.000 2.429 89 A HA 0.514 4.834 4.320 0.000 0.000 0.242 89 A C -0.068 177.515 177.584 -0.001 0.000 1.088 89 A CA 0.933 52.970 52.037 -0.001 0.000 0.784 89 A CB 0.119 19.119 19.000 -0.001 0.000 1.038 89 A HN 0.697 nan 8.150 nan 0.000 0.501 90 K N -1.399 119.000 120.400 -0.001 0.000 1.158 90 K HA -0.189 4.131 4.320 0.000 0.000 0.761 90 K C 1.163 177.763 176.600 -0.001 0.000 1.935 90 K CA 1.204 57.491 56.287 -0.001 0.000 1.254 90 K CB -1.592 30.908 32.500 -0.001 0.000 2.305 90 K HN 1.392 nan 8.250 nan 0.000 0.429 91 G N 0.593 109.393 108.800 -0.001 0.000 2.509 91 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 91 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 91 G C 0.626 175.526 174.900 -0.001 0.000 1.124 91 G CA 0.820 45.920 45.100 -0.001 0.000 0.776 91 G HN 0.395 nan 8.290 nan 0.000 0.547 92 R N -0.088 120.411 120.500 -0.001 0.000 2.767 92 R HA 0.306 4.646 4.340 0.000 0.000 0.264 92 R C -0.129 176.170 176.300 -0.001 0.000 0.987 92 R CA 0.843 56.942 56.100 -0.001 0.000 1.114 92 R CB 0.154 30.453 30.300 -0.001 0.000 0.976 92 R HN 0.274 nan 8.270 nan 0.000 0.437 93 A N 1.645 124.464 122.820 -0.001 0.000 2.566 93 A HA 0.420 4.740 4.320 0.000 0.000 0.297 93 A C -1.738 175.845 177.584 -0.002 0.000 1.059 93 A CA -0.959 51.077 52.037 -0.002 0.000 0.691 93 A CB 1.766 20.765 19.000 -0.001 0.000 1.282 93 A HN 0.580 nan 8.150 nan 0.000 0.401 94 D N 1.019 121.418 120.400 -0.002 0.000 2.433 94 D HA 0.517 5.157 4.640 0.000 0.000 0.236 94 D C -0.429 175.869 176.300 -0.003 0.000 1.026 94 D CA -0.453 53.545 54.000 -0.003 0.000 0.884 94 D CB 1.349 42.147 40.800 -0.003 0.000 1.384 94 D HN 0.462 nan 8.370 nan 0.000 0.477 95 R N 1.058 121.556 120.500 -0.004 0.000 2.357 95 R HA 0.496 4.836 4.340 0.000 0.000 0.296 95 R C -0.156 176.141 176.300 -0.006 0.000 1.052 95 R CA -0.546 55.551 56.100 -0.005 0.000 0.988 95 R CB 1.334 31.631 30.300 -0.006 0.000 1.025 95 R HN 0.494 nan 8.270 nan 0.000 0.469 96 I N 3.709 124.275 120.570 -0.006 0.000 2.404 96 I HA 0.299 4.469 4.170 0.000 0.000 0.293 96 I C -0.963 175.148 176.117 -0.010 0.000 0.992 96 I CA -1.030 60.265 61.300 -0.007 0.000 1.149 96 I CB 1.179 39.176 38.000 -0.006 0.000 1.315 96 I HN 0.428 nan 8.210 nan 0.000 0.446 97 L N 7.658 128.874 121.223 -0.012 0.000 2.282 97 L HA 0.377 4.717 4.340 0.000 0.000 0.288 97 L C 0.830 177.688 176.870 -0.019 0.000 1.033 97 L CA -0.604 54.226 54.840 -0.017 0.000 0.807 97 L CB 1.361 43.408 42.059 -0.019 0.000 1.209 97 L HN 0.578 nan 8.230 nan 0.000 0.423 98 K N 2.018 122.404 120.400 -0.022 0.000 2.103 98 K HA 0.059 4.379 4.320 0.000 0.000 0.204 98 K C 0.061 176.644 176.600 -0.029 0.000 1.052 98 K CA 0.733 57.007 56.287 -0.022 0.000 0.945 98 K CB 0.159 32.645 32.500 -0.023 0.000 0.722 98 K HN 0.440 nan 8.250 nan 0.000 0.443 99 R N -0.969 119.506 120.500 -0.041 0.000 1.041 99 R HA -0.142 4.198 4.340 0.000 0.000 0.426 99 R C -0.491 175.769 176.300 -0.066 0.000 1.363 99 R CA 1.168 57.237 56.100 -0.051 0.000 1.277 99 R CB -2.022 28.258 30.300 -0.035 0.000 3.597 99 R HN 0.490 nan 8.270 nan 0.000 0.505 100 T N -0.468 114.027 114.554 -0.098 0.000 2.733 100 T HA 0.671 5.021 4.350 0.000 0.000 0.312 100 T C -1.489 173.106 174.700 -0.175 0.000 1.590 100 T CA 0.355 62.381 62.100 -0.124 0.000 1.005 100 T CB 1.356 70.102 68.868 -0.204 0.000 1.528 100 T HN 1.109 nan 8.240 nan 0.000 0.496 101 S N 1.366 116.962 115.700 -0.175 0.000 2.587 101 S HA 0.596 5.066 4.470 0.000 0.000 0.269 101 S C -1.962 172.533 174.600 -0.174 0.000 1.154 101 S CA -1.002 57.047 58.200 -0.251 0.000 0.824 101 S CB 1.193 64.341 63.200 -0.087 0.000 1.118 101 S HN 0.798 nan 8.310 nan 0.000 0.462 102 H N 1.708 120.846 119.070 0.113 0.000 2.556 102 H HA 0.465 5.021 4.556 0.000 0.000 0.310 102 H C 0.916 176.324 175.328 0.132 0.000 1.057 102 H CA -0.830 55.295 56.048 0.129 0.000 1.264 102 H CB 0.634 30.467 29.762 0.120 0.000 1.404 102 H HN 0.450 nan 8.280 nan 0.000 0.462 103 I N 1.769 122.482 120.570 0.238 0.000 2.062 103 I HA -0.182 3.988 4.170 0.000 0.000 0.216 103 I C 0.543 176.706 176.117 0.075 0.000 1.036 103 I CA 1.127 62.511 61.300 0.141 0.000 1.339 103 I CB -0.942 37.138 38.000 0.134 0.000 1.093 103 I HN 0.642 nan 8.210 nan 0.000 0.389 104 T N 0.745 115.318 114.554 0.032 0.000 0.758 104 T HA -0.042 4.308 4.350 0.000 0.000 0.752 104 T C -0.640 173.887 174.700 -0.288 0.000 0.988 104 T CA 0.200 62.257 62.100 -0.071 0.000 3.970 104 T CB -0.772 68.116 68.868 0.033 0.000 2.245 104 T HN 0.504 nan 8.240 nan 0.000 0.393 105 V N 4.810 124.599 119.914 -0.209 0.000 2.841 105 V HA 0.916 5.036 4.120 0.000 0.000 0.310 105 V C -0.778 175.223 176.094 -0.154 0.000 1.090 105 V CA -0.178 61.979 62.300 -0.239 0.000 0.930 105 V CB 2.317 34.054 31.823 -0.144 0.000 1.014 105 V HN 1.276 nan 8.190 nan 0.000 0.425 106 V N 4.811 124.637 119.914 -0.147 0.000 2.588 106 V HA 0.752 4.872 4.120 0.000 0.000 0.304 106 V C 0.025 176.095 176.094 -0.041 0.000 1.042 106 V CA -0.039 62.222 62.300 -0.065 0.000 0.877 106 V CB 1.388 33.195 31.823 -0.028 0.000 0.996 106 V HN 1.408 nan 8.190 nan 0.000 0.425 107 V N 0.965 120.866 119.914 -0.021 0.000 2.887 107 V HA 0.266 4.386 4.120 0.000 0.000 0.370 107 V C 1.507 177.601 176.094 -0.000 0.000 1.322 107 V CA 0.559 62.852 62.300 -0.012 0.000 1.267 107 V CB -0.489 31.327 31.823 -0.011 0.000 1.344 107 V HN 1.113 nan 8.190 nan 0.000 0.573 108 S N -1.413 114.290 115.700 0.005 0.000 2.626 108 S HA -0.094 4.376 4.470 0.000 0.000 0.245 108 S C 0.596 175.202 174.600 0.011 0.000 0.973 108 S CA 0.660 58.867 58.200 0.011 0.000 0.959 108 S CB -0.681 62.530 63.200 0.019 0.000 0.762 108 S HN 0.720 nan 8.310 nan 0.000 0.539 109 D N 1.362 121.767 120.400 0.008 0.000 2.423 109 D HA 0.691 5.331 4.640 0.000 0.000 0.255 109 D C 0.275 176.579 176.300 0.007 0.000 1.174 109 D CA -0.268 53.737 54.000 0.008 0.000 1.008 109 D CB 1.189 41.994 40.800 0.007 0.000 1.101 109 D HN 0.312 nan 8.370 nan 0.000 0.516 110 R N 0.000 120.504 120.500 0.007 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.103 56.100 0.006 0.000 0.921 110 R CB 0.000 30.303 30.300 0.006 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535