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 1xln_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLSCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 K N 1.445 121.835 120.400 -0.016 0.000 2.249 2 K HA 0.656 4.980 4.320 0.006 0.000 0.280 2 K C -0.608 175.951 176.600 -0.069 0.000 1.033 2 K CA -0.403 55.869 56.287 -0.025 0.000 0.946 2 K CB 0.814 33.303 32.500 -0.018 0.000 1.005 2 K HN 0.440 nan 8.250 nan 0.000 0.469 3 V N 2.267 122.141 119.914 -0.066 0.000 2.686 3 V HA 0.293 4.417 4.120 0.006 0.000 0.306 3 V C -0.689 175.319 176.094 -0.143 0.000 1.065 3 V CA -1.051 61.148 62.300 -0.169 0.000 0.894 3 V CB 2.379 34.108 31.823 -0.157 0.000 1.004 3 V HN 0.416 nan 8.190 nan 0.000 0.424 4 V N 4.798 124.555 119.914 -0.261 0.000 2.384 4 V HA 0.476 4.600 4.120 0.006 0.000 0.287 4 V C -1.186 174.764 176.094 -0.239 0.000 1.020 4 V CA -0.719 61.496 62.300 -0.142 0.000 0.850 4 V CB 1.382 33.148 31.823 -0.096 0.000 0.987 4 V HN 0.748 nan 8.190 nan 0.000 0.436 5 Y N 3.455 123.717 120.300 -0.063 0.000 2.353 5 Y HA 0.547 5.101 4.550 0.006 0.000 0.340 5 Y C 0.169 176.047 175.900 -0.037 0.000 0.972 5 Y CA -0.774 57.292 58.100 -0.057 0.000 1.157 5 Y CB 1.667 40.089 38.460 -0.063 0.000 1.157 5 Y HN 0.377 nan 8.280 nan 0.000 0.495 6 V N 3.774 123.736 119.914 0.081 0.000 2.370 6 V HA 0.334 4.458 4.120 0.006 0.000 0.279 6 V C 0.182 176.321 176.094 0.074 0.000 1.029 6 V CA -0.665 61.672 62.300 0.061 0.000 0.870 6 V CB 1.230 33.074 31.823 0.035 0.000 0.984 6 V HN 0.827 nan 8.190 nan 0.000 0.451 7 S N 1.796 117.536 115.700 0.066 0.000 2.634 7 S HA 0.155 4.629 4.470 0.006 0.000 0.261 7 S C 1.186 175.843 174.600 0.094 0.000 1.271 7 S CA -0.218 58.027 58.200 0.075 0.000 0.985 7 S CB 0.554 63.790 63.200 0.059 0.000 0.968 7 S HN 0.929 nan 8.310 nan 0.000 0.568 8 H N 1.549 120.626 119.070 0.012 0.000 2.387 8 H HA -0.085 4.474 4.556 0.005 0.000 0.299 8 H C 1.294 176.628 175.328 0.009 0.000 1.090 8 H CA 2.120 58.176 56.048 0.013 0.000 1.332 8 H CB -0.137 29.626 29.762 0.002 0.000 1.386 8 H HN 0.632 nan 8.280 nan 0.000 0.516 9 D N -1.197 119.208 120.400 0.009 0.000 2.336 9 D HA 0.086 4.730 4.640 0.006 0.000 0.229 9 D C 1.589 177.863 176.300 -0.043 0.000 1.061 9 D CA 0.706 54.679 54.000 -0.044 0.000 0.875 9 D CB -0.591 40.216 40.800 0.012 0.000 0.904 9 D HN 0.541 nan 8.370 nan 0.000 0.525 10 G N -0.437 108.342 108.800 -0.035 0.000 2.179 10 G HA2 -0.281 3.682 3.960 0.006 0.000 0.260 10 G HA3 -0.281 3.682 3.960 0.006 0.000 0.260 10 G C 0.427 175.328 174.900 0.001 0.000 0.977 10 G CA 0.319 45.407 45.100 -0.021 0.000 0.641 10 G HN 0.456 nan 8.290 nan 0.000 0.533 11 T N 2.161 116.722 114.554 0.011 0.000 2.902 11 T HA 0.438 4.792 4.350 0.006 0.000 0.301 11 T C 0.702 175.418 174.700 0.026 0.000 1.012 11 T CA 0.260 62.370 62.100 0.017 0.000 1.151 11 T CB 0.549 69.429 68.868 0.019 0.000 0.946 11 T HN 0.446 nan 8.240 nan 0.000 0.542 12 R N 3.193 123.707 120.500 0.024 0.000 2.445 12 R HA 0.566 4.910 4.340 0.006 0.000 0.308 12 R C -0.242 176.080 176.300 0.036 0.000 0.961 12 R CA -0.833 55.287 56.100 0.034 0.000 0.862 12 R CB 1.861 32.176 30.300 0.024 0.000 1.144 12 R HN 0.501 nan 8.270 nan 0.000 0.447 13 R N 1.474 122.012 120.500 0.062 0.000 2.513 13 R HA 0.190 4.534 4.340 0.006 0.000 0.301 13 R C -0.864 175.496 176.300 0.100 0.000 0.968 13 R CA -0.648 55.485 56.100 0.054 0.000 0.872 13 R CB 2.489 32.800 30.300 0.018 0.000 1.177 13 R HN 0.577 nan 8.270 nan 0.000 0.444 14 E N 4.806 125.042 120.200 0.061 0.000 2.156 14 E HA 0.378 4.732 4.350 0.006 0.000 0.279 14 E C -1.049 175.588 176.600 0.061 0.000 0.965 14 E CA -0.499 55.939 56.400 0.063 0.000 0.789 14 E CB 0.958 30.675 29.700 0.028 0.000 1.098 14 E HN 0.403 nan 8.360 nan 0.000 0.397 15 L N 3.007 124.286 121.223 0.093 0.000 2.354 15 L HA 0.389 4.733 4.340 0.006 0.000 0.269 15 L C -0.616 176.282 176.870 0.047 0.000 1.005 15 L CA -1.176 53.706 54.840 0.069 0.000 0.819 15 L CB 1.946 44.069 42.059 0.106 0.000 1.311 15 L HN 0.544 nan 8.230 nan 0.000 0.423 16 D N 1.752 122.168 120.400 0.025 0.000 2.396 16 D HA 0.372 5.016 4.640 0.006 0.000 0.225 16 D C -0.949 175.362 176.300 0.017 0.000 1.121 16 D CA -0.158 53.851 54.000 0.015 0.000 0.853 16 D CB 1.288 42.093 40.800 0.008 0.000 1.043 16 D HN 0.070 nan 8.370 nan 0.000 0.500 17 V N 3.129 123.054 119.914 0.018 0.000 2.394 17 V HA 0.679 4.803 4.120 0.006 0.000 0.282 17 V C 0.843 176.942 176.094 0.009 0.000 1.031 17 V CA -1.089 61.223 62.300 0.019 0.000 0.881 17 V CB 1.066 32.907 31.823 0.029 0.000 0.982 17 V HN 0.705 nan 8.190 nan 0.000 0.451 18 A N 3.507 126.331 122.820 0.008 0.000 2.332 18 A HA 0.416 4.740 4.320 0.006 0.000 0.258 18 A C 0.078 177.665 177.584 0.005 0.000 1.087 18 A CA -0.566 51.474 52.037 0.005 0.000 0.802 18 A CB 0.088 19.090 19.000 0.005 0.000 1.042 18 A HN 0.828 nan 8.150 nan 0.000 0.489 19 D N 0.258 120.660 120.400 0.004 0.000 2.488 19 D HA 0.359 5.003 4.640 0.006 0.000 0.238 19 D C 1.273 177.576 176.300 0.005 0.000 1.138 19 D CA 1.897 55.899 54.000 0.004 0.000 0.873 19 D CB 0.659 41.462 40.800 0.004 0.000 1.183 19 D HN 1.128 nan 8.370 nan 0.000 0.458 20 G N 0.927 109.730 108.800 0.005 0.000 2.199 20 G HA2 -0.254 3.710 3.960 0.006 0.000 0.254 20 G HA3 -0.254 3.710 3.960 0.006 0.000 0.254 20 G C 0.277 175.182 174.900 0.008 0.000 0.982 20 G CA 0.162 45.266 45.100 0.006 0.000 0.632 20 G HN 0.509 nan 8.290 nan 0.000 0.529 21 V N 2.188 122.107 119.914 0.009 0.000 2.509 21 V HA 0.633 4.757 4.120 0.006 0.000 0.284 21 V C 1.116 177.220 176.094 0.016 0.000 1.047 21 V CA 0.014 62.321 62.300 0.012 0.000 0.952 21 V CB 1.565 33.396 31.823 0.013 0.000 0.988 21 V HN 0.944 nan 8.190 nan 0.000 0.469 22 S N 4.384 120.096 115.700 0.020 0.000 2.603 22 S HA 0.326 4.800 4.470 0.006 0.000 0.268 22 S C 0.776 175.402 174.600 0.044 0.000 1.317 22 S CA -0.553 57.661 58.200 0.025 0.000 1.012 22 S CB 0.941 64.156 63.200 0.024 0.000 0.926 22 S HN 0.398 nan 8.310 nan 0.000 0.539 23 L N 1.482 122.736 121.223 0.052 0.000 2.265 23 L HA -0.014 4.330 4.340 0.006 0.000 0.215 23 L C 2.508 179.470 176.870 0.152 0.000 1.117 23 L CA 1.383 56.293 54.840 0.118 0.000 0.782 23 L CB -0.914 41.178 42.059 0.055 0.000 0.914 23 L HN 0.801 nan 8.230 nan 0.000 0.441 24 M N -0.896 118.753 119.600 0.081 0.000 2.123 24 M HA -0.186 4.297 4.480 0.006 0.000 0.263 24 M C 2.162 178.475 176.300 0.023 0.000 1.069 24 M CA 1.661 56.994 55.300 0.055 0.000 1.133 24 M CB -0.372 32.254 32.600 0.044 0.000 1.356 24 M HN 0.332 nan 8.290 nan 0.000 0.415 25 Q N -0.098 119.716 119.800 0.023 0.000 2.096 25 Q HA -0.146 4.198 4.340 0.006 0.000 0.204 25 Q C 2.075 178.066 176.000 -0.014 0.000 0.982 25 Q CA 2.036 57.843 55.803 0.007 0.000 0.850 25 Q CB -0.366 28.379 28.738 0.012 0.000 0.901 25 Q HN 0.684 nan 8.270 nan 0.000 0.422 26 A N 1.044 123.865 122.820 0.002 0.000 1.898 26 A HA -0.104 4.220 4.320 0.006 0.000 0.216 26 A C 2.290 179.790 177.584 -0.139 0.000 1.181 26 A CA 1.517 53.540 52.037 -0.023 0.000 0.620 26 A CB -0.772 18.262 19.000 0.057 0.000 0.819 26 A HN 0.400 nan 8.150 nan 0.000 0.442 27 A N 0.082 122.787 122.820 -0.192 0.000 1.845 27 A HA -0.060 4.263 4.320 0.006 0.000 0.215 27 A C 2.349 179.745 177.584 -0.313 0.000 1.195 27 A CA 2.554 54.334 52.037 -0.429 0.000 0.616 27 A CB -1.402 17.384 19.000 -0.356 0.000 0.832 27 A HN 1.181 nan 8.150 nan 0.000 0.443 28 V N -2.464 117.346 119.914 -0.174 0.000 2.626 28 V HA -0.119 4.005 4.120 0.006 0.000 0.252 28 V C 2.221 178.238 176.094 -0.129 0.000 1.067 28 V CA 2.530 64.752 62.300 -0.130 0.000 1.081 28 V CB -1.018 30.799 31.823 -0.010 0.000 0.686 28 V HN 0.474 nan 8.190 nan 0.000 0.468 29 S N 0.647 116.282 115.700 -0.109 0.000 2.515 29 S HA -0.005 4.469 4.470 0.006 0.000 0.231 29 S C 1.351 175.882 174.600 -0.115 0.000 0.987 29 S CA 1.032 59.185 58.200 -0.079 0.000 0.936 29 S CB -0.676 62.493 63.200 -0.052 0.000 0.766 29 S HN 0.783 nan 8.310 nan 0.000 0.528 30 N N 0.162 118.743 118.700 -0.199 0.000 2.291 30 N HA 0.220 4.963 4.740 0.006 0.000 0.244 30 N C 0.749 176.070 175.510 -0.315 0.000 1.216 30 N CA 0.613 53.535 53.050 -0.212 0.000 0.879 30 N CB 1.020 39.387 38.487 -0.200 0.000 1.167 30 N HN 0.449 nan 8.380 nan 0.000 0.515 31 G N 1.213 109.718 108.800 -0.491 0.000 2.159 31 G HA2 -0.263 3.701 3.960 0.006 0.000 0.256 31 G HA3 -0.263 3.701 3.960 0.006 0.000 0.256 31 G C 0.189 174.466 174.900 -1.039 0.000 0.977 31 G CA -0.240 44.320 45.100 -0.900 0.000 0.652 31 G HN 0.383 nan 8.290 nan 0.000 0.531 32 I N 1.729 121.876 120.570 -0.706 0.000 2.213 32 I HA 0.233 4.407 4.170 0.006 0.000 0.295 32 I C 1.311 177.203 176.117 -0.375 0.000 1.172 32 I CA -0.569 60.445 61.300 -0.476 0.000 1.443 32 I CB -0.239 37.468 38.000 -0.488 0.000 1.491 32 I HN 0.215 nan 8.210 nan 0.000 0.652 33 Y N 1.301 121.579 120.300 -0.037 0.000 2.571 33 Y HA -0.138 4.415 4.550 0.006 0.000 0.294 33 Y C 1.944 177.868 175.900 0.040 0.000 1.141 33 Y CA 0.104 58.212 58.100 0.014 0.000 1.308 33 Y CB -0.287 38.199 38.460 0.043 0.000 1.002 33 Y HN 0.485 nan 8.280 nan 0.000 0.551 34 D N 1.094 121.551 120.400 0.095 0.000 2.221 34 D HA -0.121 4.523 4.640 0.006 0.000 0.204 34 D C 1.206 177.504 176.300 -0.003 0.000 0.982 34 D CA 1.343 55.352 54.000 0.015 0.000 0.857 34 D CB -0.053 40.724 40.800 -0.039 0.000 0.934 34 D HN 0.559 nan 8.370 nan 0.000 0.475 35 I N -1.720 118.865 120.570 0.024 0.000 3.424 35 I HA 0.215 4.389 4.170 0.006 0.000 0.339 35 I C -0.157 176.008 176.117 0.079 0.000 1.549 35 I CA -0.583 60.738 61.300 0.036 0.000 1.049 35 I CB 0.524 38.532 38.000 0.013 0.000 1.439 35 I HN -0.407 nan 8.210 nan 0.000 0.500 36 V N 2.280 122.280 119.914 0.143 0.000 2.673 36 V HA 0.174 4.298 4.120 0.006 0.000 0.303 36 V C 1.313 177.482 176.094 0.124 0.000 1.046 36 V CA 0.297 62.683 62.300 0.143 0.000 1.126 36 V CB 0.823 32.762 31.823 0.193 0.000 0.934 36 V HN 0.657 nan 8.190 nan 0.000 0.487 37 G N 2.581 111.432 108.800 0.085 0.000 2.448 37 G HA2 0.195 4.158 3.960 0.006 0.000 0.309 37 G HA3 0.195 4.158 3.960 0.006 0.000 0.309 37 G C 0.631 175.568 174.900 0.061 0.000 1.027 37 G CA -0.201 44.942 45.100 0.071 0.000 1.104 37 G HN 0.858 nan 8.290 nan 0.000 0.428 38 D N 2.052 122.493 120.400 0.067 0.000 2.117 38 D HA -0.204 4.440 4.640 0.006 0.000 0.197 38 D C 2.548 178.864 176.300 0.028 0.000 0.987 38 D CA 1.743 55.768 54.000 0.042 0.000 0.829 38 D CB -0.112 40.713 40.800 0.042 0.000 0.961 38 D HN 0.407 nan 8.370 nan 0.000 0.460 39 C N -1.236 118.082 119.300 0.030 0.000 2.472 39 C HA 0.500 4.964 4.460 0.006 0.000 0.278 39 C C 1.991 176.992 174.990 0.019 0.000 1.447 39 C CA 0.593 59.624 59.018 0.021 0.000 1.773 39 C CB -0.754 26.998 27.740 0.021 0.000 1.793 39 C HN 0.494 nan 8.230 nan 0.000 0.544 40 G N -0.230 108.584 108.800 0.024 0.000 2.157 40 G HA2 0.275 4.238 3.960 0.006 0.000 0.239 40 G HA3 0.275 4.238 3.960 0.006 0.000 0.239 40 G C 1.079 175.992 174.900 0.021 0.000 0.982 40 G CA 0.603 45.716 45.100 0.021 0.000 0.650 40 G HN 2.155 nan 8.290 nan 0.000 0.527 41 G N -1.112 107.703 108.800 0.024 0.000 2.134 41 G HA2 0.112 4.076 3.960 0.006 0.000 0.209 41 G HA3 0.112 4.076 3.960 0.006 0.000 0.209 41 G C 0.870 175.781 174.900 0.018 0.000 0.993 41 G CA 1.271 46.385 45.100 0.023 0.000 0.669 41 G HN 2.247 nan 8.290 nan 0.000 0.519 42 S N -0.666 115.044 115.700 0.017 0.000 2.573 42 S HA 0.622 5.096 4.470 0.006 0.000 0.244 42 S C 1.377 175.985 174.600 0.013 0.000 0.984 42 S CA 1.043 59.251 58.200 0.013 0.000 1.001 42 S CB 0.581 63.788 63.200 0.011 0.000 0.788 42 S HN 2.250 nan 8.310 nan 0.000 0.456 43 A N 0.117 122.947 122.820 0.016 0.000 2.687 43 A HA -0.151 4.172 4.320 0.006 0.000 0.299 43 A C 1.026 178.617 177.584 0.012 0.000 1.497 43 A CA 0.822 52.867 52.037 0.014 0.000 0.751 43 A CB -2.393 16.614 19.000 0.011 0.000 1.048 43 A HN 0.692 nan 8.150 nan 0.000 0.464 44 S N -1.976 113.732 115.700 0.014 0.000 2.701 44 S HA 0.377 4.850 4.470 0.006 0.000 0.242 44 S C 0.573 175.182 174.600 0.015 0.000 1.025 44 S CA 0.424 58.631 58.200 0.012 0.000 1.016 44 S CB -0.006 63.201 63.200 0.011 0.000 0.977 44 S HN 1.822 nan 8.310 nan 0.000 0.546 45 C N -1.106 118.206 119.300 0.020 0.000 3.236 45 C HA 0.969 5.433 4.460 0.006 0.000 0.376 45 C C 0.140 175.146 174.990 0.027 0.000 2.349 45 C CA -0.165 58.869 59.018 0.027 0.000 1.235 45 C CB 1.023 28.787 27.740 0.040 0.000 2.754 45 C HN 0.163 nan 8.230 nan 0.000 0.443 46 A N -0.340 122.504 122.820 0.040 0.000 2.538 46 A HA 0.416 4.740 4.320 0.006 0.000 0.276 46 A C 0.885 178.513 177.584 0.073 0.000 0.908 46 A CA 0.854 52.909 52.037 0.030 0.000 1.042 46 A CB -0.766 18.225 19.000 -0.015 0.000 1.218 46 A HN 1.626 nan 8.150 nan 0.000 0.517 47 T N -3.150 111.466 114.554 0.103 0.000 3.169 47 T HA 0.029 4.383 4.350 0.006 0.000 0.250 47 T C 1.155 175.921 174.700 0.110 0.000 1.111 47 T CA 0.893 63.080 62.100 0.146 0.000 1.010 47 T CB -1.220 67.785 68.868 0.228 0.000 0.984 47 T HN 0.981 nan 8.240 nan 0.000 0.537 48 C N 0.228 119.580 119.300 0.087 0.000 2.881 48 C HA 0.409 4.872 4.460 0.006 0.000 0.290 48 C C 0.956 175.982 174.990 0.060 0.000 1.362 48 C CA -1.496 57.561 59.018 0.065 0.000 1.757 48 C CB -2.319 25.456 27.740 0.059 0.000 2.265 48 C HN 0.680 nan 8.230 nan 0.000 0.600 49 H N 1.710 120.739 119.070 -0.069 0.000 3.034 49 H HA 0.386 4.945 4.556 0.006 0.000 0.324 49 H C -0.209 174.984 175.328 -0.225 0.000 1.015 49 H CA 1.440 57.404 56.048 -0.141 0.000 1.429 49 H CB 0.931 30.595 29.762 -0.164 0.000 1.429 49 H HN 0.566 nan 8.280 nan 0.000 0.585 50 V N 3.017 122.677 119.914 -0.423 0.000 3.188 50 V HA 0.365 4.489 4.120 0.006 0.000 0.305 50 V C -1.718 174.040 176.094 -0.560 0.000 1.232 50 V CA -1.160 60.801 62.300 -0.565 0.000 1.043 50 V CB 1.680 33.381 31.823 -0.203 0.000 1.068 50 V HN 0.673 nan 8.190 nan 0.000 0.439 51 Y N 0.698 120.901 120.300 -0.161 0.000 2.342 51 Y HA 0.668 5.222 4.550 0.005 0.000 0.338 51 Y C 0.274 176.153 175.900 -0.035 0.000 0.965 51 Y CA -1.022 57.040 58.100 -0.063 0.000 1.159 51 Y CB 1.915 40.343 38.460 -0.053 0.000 1.157 51 Y HN 0.531 nan 8.280 nan 0.000 0.486 52 V N 3.998 123.990 119.914 0.132 0.000 2.508 52 V HA -0.044 4.080 4.120 0.006 0.000 0.281 52 V C 0.418 176.593 176.094 0.135 0.000 1.041 52 V CA -0.630 61.720 62.300 0.083 0.000 1.016 52 V CB 0.501 32.369 31.823 0.075 0.000 0.984 52 V HN 0.809 nan 8.190 nan 0.000 0.478 53 N N 3.944 122.737 118.700 0.155 0.000 2.412 53 N HA -0.047 4.697 4.740 0.006 0.000 0.254 53 N C 1.152 176.790 175.510 0.213 0.000 1.232 53 N CA -0.447 52.728 53.050 0.209 0.000 0.880 53 N CB 0.558 39.233 38.487 0.314 0.000 1.076 53 N HN 0.638 nan 8.380 nan 0.000 0.458 54 E N 2.564 122.826 120.200 0.102 0.000 2.219 54 E HA -0.235 4.118 4.350 0.006 0.000 0.198 54 E C 1.546 178.132 176.600 -0.024 0.000 0.998 54 E CA 1.031 57.456 56.400 0.041 0.000 0.818 54 E CB -0.304 29.399 29.700 0.005 0.000 0.741 54 E HN 0.735 nan 8.360 nan 0.000 0.477 55 A N -0.226 122.538 122.820 -0.093 0.000 2.178 55 A HA -0.107 4.217 4.320 0.006 0.000 0.218 55 A C 1.049 178.168 177.584 -0.773 0.000 1.157 55 A CA 0.883 52.640 52.037 -0.467 0.000 0.689 55 A CB -0.332 18.269 19.000 -0.664 0.000 0.787 55 A HN 0.189 nan 8.150 nan 0.000 0.465 56 F N -2.938 117.005 119.950 -0.011 0.000 2.817 56 F HA 0.194 4.724 4.527 0.006 0.000 0.319 56 F C 1.807 177.603 175.800 -0.006 0.000 1.136 56 F CA 0.078 58.070 58.000 -0.013 0.000 1.177 56 F CB -0.701 38.285 39.000 -0.022 0.000 1.088 56 F HN 0.027 nan 8.300 nan 0.000 0.520 57 T N 0.590 115.220 114.554 0.126 0.000 2.699 57 T HA -0.220 4.133 4.350 0.006 0.000 0.268 57 T C 1.926 176.665 174.700 0.066 0.000 1.036 57 T CA 2.611 64.764 62.100 0.089 0.000 1.147 57 T CB -0.192 68.708 68.868 0.053 0.000 0.862 57 T HN 0.529 nan 8.240 nan 0.000 0.446 58 D N -0.212 120.215 120.400 0.045 0.000 2.277 58 D HA -0.030 4.614 4.640 0.006 0.000 0.209 58 D C 1.558 177.884 176.300 0.043 0.000 0.970 58 D CA 0.439 54.459 54.000 0.033 0.000 0.874 58 D CB -0.411 40.396 40.800 0.012 0.000 0.982 58 D HN 0.361 nan 8.370 nan 0.000 0.504 59 K N 0.623 121.060 120.400 0.061 0.000 2.687 59 K HA 0.116 4.440 4.320 0.006 0.000 0.197 59 K C -0.212 176.434 176.600 0.077 0.000 1.018 59 K CA 0.060 56.391 56.287 0.074 0.000 1.035 59 K CB 0.429 32.996 32.500 0.113 0.000 0.834 59 K HN 0.077 nan 8.250 nan 0.000 0.496 60 V N 1.676 121.629 119.914 0.065 0.000 2.638 60 V HA 0.200 4.324 4.120 0.006 0.000 0.306 60 V C -2.373 173.742 176.094 0.034 0.000 1.052 60 V CA -2.359 59.969 62.300 0.047 0.000 0.885 60 V CB 1.773 33.626 31.823 0.049 0.000 0.999 60 V HN 0.023 nan 8.190 nan 0.000 0.424 61 P HA 0.143 nan 4.420 nan 0.000 0.261 61 P C -0.134 177.179 177.300 0.022 0.000 1.173 61 P CA 0.309 63.421 63.100 0.021 0.000 0.760 61 P CB 0.358 32.068 31.700 0.017 0.000 0.783 62 A N 3.500 126.333 122.820 0.021 0.000 2.483 62 A HA 0.454 4.777 4.320 0.006 0.000 0.238 62 A C 0.646 178.241 177.584 0.020 0.000 1.070 62 A CA 0.052 52.102 52.037 0.022 0.000 0.770 62 A CB -0.194 18.817 19.000 0.019 0.000 1.008 62 A HN 0.644 nan 8.150 nan 0.000 0.497 63 A N 2.055 124.888 122.820 0.021 0.000 2.483 63 A HA 0.396 4.720 4.320 0.006 0.000 0.238 63 A C 0.674 178.266 177.584 0.014 0.000 1.070 63 A CA 0.158 52.206 52.037 0.019 0.000 0.770 63 A CB -0.320 18.692 19.000 0.020 0.000 1.008 63 A HN 1.064 nan 8.150 nan 0.000 0.497 64 N N 0.382 119.089 118.700 0.012 0.000 2.476 64 N HA 0.188 4.932 4.740 0.006 0.000 0.287 64 N C 0.734 176.249 175.510 0.008 0.000 1.262 64 N CA -0.257 52.799 53.050 0.010 0.000 0.980 64 N CB 0.737 39.230 38.487 0.009 0.000 1.163 64 N HN 0.740 nan 8.380 nan 0.000 0.592 65 E N 0.174 120.378 120.200 0.007 0.000 2.058 65 E HA -0.221 4.133 4.350 0.006 0.000 0.194 65 E C 1.934 178.537 176.600 0.004 0.000 0.997 65 E CA 1.222 57.625 56.400 0.005 0.000 0.801 65 E CB 0.086 29.789 29.700 0.005 0.000 0.746 65 E HN 0.497 nan 8.360 nan 0.000 0.450 66 R N 0.270 120.773 120.500 0.005 0.000 2.083 66 R HA -0.171 4.173 4.340 0.006 0.000 0.237 66 R C 2.491 178.793 176.300 0.004 0.000 1.137 66 R CA 1.647 57.750 56.100 0.005 0.000 0.951 66 R CB -0.261 30.043 30.300 0.006 0.000 0.851 66 R HN 0.308 nan 8.270 nan 0.000 0.434 67 E N 0.866 121.069 120.200 0.005 0.000 2.031 67 E HA -0.187 4.167 4.350 0.006 0.000 0.193 67 E C 2.034 178.634 176.600 -0.001 0.000 0.994 67 E CA 1.132 57.535 56.400 0.004 0.000 0.800 67 E CB -0.047 29.659 29.700 0.010 0.000 0.752 67 E HN 0.250 nan 8.360 nan 0.000 0.447 68 I N 0.824 121.396 120.570 0.002 0.000 2.145 68 I HA -0.288 3.885 4.170 0.006 0.000 0.244 68 I C 2.567 178.681 176.117 -0.006 0.000 1.075 68 I CA 1.476 62.776 61.300 -0.000 0.000 1.332 68 I CB -0.721 37.281 38.000 0.004 0.000 1.033 68 I HN 0.282 nan 8.210 nan 0.000 0.410 69 G N 0.590 109.387 108.800 -0.004 0.000 2.421 69 G HA2 -0.222 3.741 3.960 0.006 0.000 0.216 69 G HA3 -0.222 3.741 3.960 0.006 0.000 0.216 69 G C 1.594 176.488 174.900 -0.011 0.000 1.171 69 G CA 0.508 45.605 45.100 -0.005 0.000 0.775 69 G HN 0.142 nan 8.290 nan 0.000 0.543 70 M N 0.319 119.912 119.600 -0.011 0.000 2.296 70 M HA 0.187 4.671 4.480 0.006 0.000 0.265 70 M C 2.502 178.780 176.300 -0.037 0.000 1.064 70 M CA 0.498 55.788 55.300 -0.016 0.000 1.109 70 M CB -0.988 31.608 32.600 -0.008 0.000 1.396 70 M HN 0.181 nan 8.290 nan 0.000 0.430 71 L N -0.056 121.138 121.223 -0.048 0.000 2.261 71 L HA -0.189 4.154 4.340 0.006 0.000 0.216 71 L C 2.181 178.991 176.870 -0.100 0.000 1.114 71 L CA 0.773 55.555 54.840 -0.096 0.000 0.777 71 L CB -0.530 41.482 42.059 -0.078 0.000 0.910 71 L HN 0.264 nan 8.230 nan 0.000 0.440 72 E N -0.493 119.674 120.200 -0.055 0.000 2.409 72 E HA -0.099 4.255 4.350 0.006 0.000 0.198 72 E C 2.085 178.663 176.600 -0.038 0.000 1.024 72 E CA 0.650 57.025 56.400 -0.040 0.000 0.861 72 E CB 0.059 29.747 29.700 -0.021 0.000 0.788 72 E HN 0.367 nan 8.360 nan 0.000 0.521 73 S N 0.389 116.065 115.700 -0.041 0.000 2.524 73 S HA 0.008 4.482 4.470 0.006 0.000 0.216 73 S C 1.068 175.650 174.600 -0.031 0.000 0.987 73 S CA -0.000 58.186 58.200 -0.023 0.000 0.909 73 S CB 0.082 63.278 63.200 -0.007 0.000 0.781 73 S HN 0.221 nan 8.310 nan 0.000 0.521 74 V N 2.323 122.183 119.914 -0.090 0.000 2.814 74 V HA 0.119 4.243 4.120 0.006 0.000 0.307 74 V C 1.394 177.466 176.094 -0.037 0.000 1.089 74 V CA 0.649 62.878 62.300 -0.118 0.000 1.212 74 V CB 0.241 31.826 31.823 -0.398 0.000 0.912 74 V HN 0.437 nan 8.190 nan 0.000 0.497 75 T N 1.493 116.054 114.554 0.012 0.000 2.976 75 T HA 0.348 4.702 4.350 0.006 0.000 0.257 75 T C 1.002 175.721 174.700 0.033 0.000 1.051 75 T CA 0.537 62.654 62.100 0.027 0.000 1.141 75 T CB -0.147 68.743 68.868 0.037 0.000 0.881 75 T HN 1.567 nan 8.240 nan 0.000 0.461 76 A N 1.580 124.441 122.820 0.068 0.000 2.346 76 A HA 0.361 4.685 4.320 0.006 0.000 0.252 76 A C 0.332 178.028 177.584 0.186 0.000 1.089 76 A CA -0.551 51.558 52.037 0.119 0.000 0.797 76 A CB -0.109 18.985 19.000 0.156 0.000 1.047 76 A HN 0.595 nan 8.150 nan 0.000 0.494 77 E N 0.451 120.772 120.200 0.202 0.000 2.652 77 E HA -0.009 4.345 4.350 0.006 0.000 0.255 77 E C -0.735 176.040 176.600 0.291 0.000 0.952 77 E CA -0.201 56.309 56.400 0.183 0.000 0.947 77 E CB 0.280 30.054 29.700 0.124 0.000 0.912 77 E HN 0.510 nan 8.360 nan 0.000 0.489 78 L N 5.796 127.115 121.223 0.160 0.000 2.278 78 L HA 0.247 4.591 4.340 0.006 0.000 0.287 78 L C -0.455 176.513 176.870 0.164 0.000 1.072 78 L CA 0.365 55.291 54.840 0.144 0.000 0.819 78 L CB 0.373 42.447 42.059 0.025 0.000 1.176 78 L HN 0.613 nan 8.230 nan 0.000 0.435 79 K N 5.898 126.458 120.400 0.266 0.000 2.211 79 K HA 0.456 4.780 4.320 0.006 0.000 0.237 79 K C -1.735 174.948 176.600 0.138 0.000 1.002 79 K CA -1.622 54.755 56.287 0.150 0.000 0.885 79 K CB 0.977 33.512 32.500 0.059 0.000 1.136 79 K HN 0.261 nan 8.250 nan 0.000 0.448 80 P HA -0.156 nan 4.420 nan 0.000 0.219 80 P C 0.171 177.527 177.300 0.093 0.000 1.146 80 P CA 1.249 64.390 63.100 0.068 0.000 0.808 80 P CB 0.105 31.828 31.700 0.039 0.000 0.779 81 N N -1.948 116.828 118.700 0.127 0.000 2.279 81 N HA 0.053 4.796 4.740 0.006 0.000 0.226 81 N C -0.440 175.210 175.510 0.232 0.000 1.126 81 N CA 0.011 53.150 53.050 0.150 0.000 0.846 81 N CB -0.374 38.190 38.487 0.128 0.000 1.050 81 N HN -0.156 nan 8.380 nan 0.000 0.502 82 S N 1.336 117.204 115.700 0.281 0.000 2.528 82 S HA 0.361 4.835 4.470 0.006 0.000 0.277 82 S C 0.164 174.877 174.600 0.188 0.000 1.297 82 S CA -0.445 57.964 58.200 0.348 0.000 1.052 82 S CB 0.967 64.410 63.200 0.405 0.000 0.917 82 S HN 0.238 nan 8.310 nan 0.000 0.492 83 R N 1.535 122.141 120.500 0.177 0.000 2.855 83 R HA 0.494 4.838 4.340 0.006 0.000 0.266 83 R C -1.193 175.171 176.300 0.107 0.000 1.034 83 R CA -0.857 55.304 56.100 0.102 0.000 0.944 83 R CB 0.828 31.164 30.300 0.061 0.000 1.219 83 R HN 0.510 nan 8.270 nan 0.000 0.474 84 L N 1.823 123.082 121.223 0.059 0.000 2.262 84 L HA 0.191 4.535 4.340 0.006 0.000 0.288 84 L C 1.574 178.465 176.870 0.036 0.000 1.035 84 L CA -0.274 54.597 54.840 0.051 0.000 0.820 84 L CB 1.587 43.666 42.059 0.033 0.000 1.204 84 L HN 0.825 nan 8.230 nan 0.000 0.424 85 S N 0.295 116.016 115.700 0.034 0.000 2.420 85 S HA -0.237 4.237 4.470 0.006 0.000 0.237 85 S C 1.784 176.404 174.600 0.034 0.000 1.023 85 S CA 1.217 59.436 58.200 0.031 0.000 0.991 85 S CB -0.755 62.477 63.200 0.055 0.000 0.792 85 S HN 0.894 nan 8.310 nan 0.000 0.488 86 C N 0.020 119.341 119.300 0.035 0.000 2.491 86 C HA 0.244 4.708 4.460 0.006 0.000 0.277 86 C C 2.203 177.207 174.990 0.023 0.000 1.455 86 C CA -0.122 58.914 59.018 0.030 0.000 1.758 86 C CB -1.122 26.636 27.740 0.030 0.000 1.745 86 C HN 0.428 nan 8.230 nan 0.000 0.558 87 Q N 0.752 120.564 119.800 0.021 0.000 2.356 87 Q HA 0.409 4.753 4.340 0.006 0.000 0.205 87 Q C 0.502 176.510 176.000 0.013 0.000 0.901 87 Q CA 0.348 56.161 55.803 0.017 0.000 0.938 87 Q CB 0.333 29.082 28.738 0.018 0.000 1.081 87 Q HN 0.742 nan 8.270 nan 0.000 0.517 88 I N 2.500 123.076 120.570 0.010 0.000 2.297 88 I HA 0.155 4.329 4.170 0.006 0.000 0.291 88 I C -0.378 175.739 176.117 0.000 0.000 1.033 88 I CA -0.506 60.794 61.300 0.000 0.000 1.253 88 I CB 0.750 38.740 38.000 -0.016 0.000 1.396 88 I HN -0.170 nan 8.210 nan 0.000 0.476 89 I N 6.797 127.368 120.570 0.001 0.000 2.321 89 I HA 0.251 4.425 4.170 0.006 0.000 0.291 89 I C 0.294 176.410 176.117 -0.003 0.000 0.998 89 I CA -0.852 60.450 61.300 0.003 0.000 1.227 89 I CB 1.103 39.106 38.000 0.006 0.000 1.368 89 I HN 0.564 nan 8.210 nan 0.000 0.466 90 M N 6.662 126.260 119.600 -0.004 0.000 2.239 90 M HA 0.214 4.698 4.480 0.006 0.000 0.348 90 M C 0.263 176.561 176.300 -0.003 0.000 1.239 90 M CA 0.658 55.952 55.300 -0.009 0.000 1.114 90 M CB 0.206 32.802 32.600 -0.006 0.000 1.641 90 M HN 0.851 nan 8.290 nan 0.000 0.453 91 T N 2.133 116.684 114.554 -0.004 0.000 2.843 91 T HA 0.600 4.954 4.350 0.006 0.000 0.302 91 T C -2.538 172.163 174.700 0.002 0.000 1.232 91 T CA -1.455 60.646 62.100 0.001 0.000 1.009 91 T CB 1.426 70.297 68.868 0.005 0.000 1.254 91 T HN 0.412 nan 8.240 nan 0.000 0.504 92 P HA -0.052 nan 4.420 nan 0.000 0.217 92 P C 0.953 178.261 177.300 0.013 0.000 1.148 92 P CA 1.068 64.172 63.100 0.007 0.000 0.828 92 P CB 0.032 31.737 31.700 0.009 0.000 0.783 93 E N -0.980 119.230 120.200 0.016 0.000 2.338 93 E HA -0.067 4.287 4.350 0.006 0.000 0.197 93 E C 1.482 178.105 176.600 0.039 0.000 1.007 93 E CA 0.727 57.144 56.400 0.027 0.000 0.849 93 E CB -0.776 28.939 29.700 0.026 0.000 0.774 93 E HN 0.307 nan 8.360 nan 0.000 0.506 94 L N 0.621 121.855 121.223 0.019 0.000 2.607 94 L HA 0.098 4.442 4.340 0.006 0.000 0.228 94 L C 0.808 177.660 176.870 -0.029 0.000 1.123 94 L CA -0.257 54.584 54.840 0.002 0.000 0.890 94 L CB -0.044 41.995 42.059 -0.033 0.000 1.103 94 L HN 0.087 nan 8.230 nan 0.000 0.468 95 D N 1.300 121.699 120.400 -0.002 0.000 2.531 95 D HA -0.014 4.630 4.640 0.006 0.000 0.239 95 D C 1.155 177.456 176.300 0.002 0.000 1.144 95 D CA 1.524 55.518 54.000 -0.010 0.000 0.869 95 D CB 1.015 41.821 40.800 0.011 0.000 1.160 95 D HN 0.366 nan 8.370 nan 0.000 0.484 96 G N 3.753 112.521 108.800 -0.054 0.000 2.195 96 G HA2 -0.284 3.680 3.960 0.006 0.000 0.246 96 G HA3 -0.284 3.680 3.960 0.006 0.000 0.246 96 G C 0.748 175.464 174.900 -0.307 0.000 0.984 96 G CA 0.115 45.188 45.100 -0.045 0.000 0.633 96 G HN 0.673 nan 8.290 nan 0.000 0.525 97 I N 1.460 121.683 120.570 -0.580 0.000 2.815 97 I HA 0.350 4.524 4.170 0.006 0.000 0.291 97 I C 0.233 175.777 176.117 -0.954 0.000 1.209 97 I CA 0.026 60.529 61.300 -1.327 0.000 1.431 97 I CB 0.655 38.203 38.000 -0.753 0.000 1.351 97 I HN -0.013 nan 8.210 nan 0.000 0.585 98 V N 7.819 127.097 119.914 -1.060 0.000 2.540 98 V HA 0.471 4.594 4.120 0.006 0.000 0.302 98 V C -0.395 175.519 176.094 -0.300 0.000 1.035 98 V CA -0.549 61.486 62.300 -0.442 0.000 0.873 98 V CB 1.620 33.361 31.823 -0.137 0.000 0.992 98 V HN 0.602 nan 8.190 nan 0.000 0.428 99 V N 0.463 120.206 119.914 -0.285 0.000 2.709 99 V HA 0.707 4.831 4.120 0.006 0.000 0.308 99 V C -0.949 175.094 176.094 -0.086 0.000 1.062 99 V CA -0.757 61.436 62.300 -0.179 0.000 0.901 99 V CB 1.992 33.661 31.823 -0.256 0.000 1.003 99 V HN 0.736 nan 8.190 nan 0.000 0.425 100 D N 2.912 123.324 120.400 0.020 0.000 2.249 100 D HA 0.538 5.182 4.640 0.006 0.000 0.246 100 D C -0.267 176.051 176.300 0.029 0.000 1.114 100 D CA 0.024 54.076 54.000 0.085 0.000 0.854 100 D CB 1.907 42.827 40.800 0.200 0.000 1.132 100 D HN 0.605 nan 8.370 nan 0.000 0.461 101 V N 5.666 125.598 119.914 0.030 0.000 2.348 101 V HA 0.281 4.405 4.120 0.006 0.000 0.270 101 V C -1.876 174.185 176.094 -0.055 0.000 1.037 101 V CA -1.569 60.702 62.300 -0.048 0.000 0.872 101 V CB 0.886 32.719 31.823 0.017 0.000 1.002 101 V HN 0.501 nan 8.190 nan 0.000 0.464 102 P HA 0.028 nan 4.420 nan 0.000 0.267 102 P C 0.468 177.665 177.300 -0.172 0.000 1.205 102 P CA 0.099 63.116 63.100 -0.137 0.000 0.765 102 P CB 1.153 32.662 31.700 -0.319 0.000 0.828 103 D N 2.811 123.088 120.400 -0.206 0.000 2.149 103 D HA -0.116 4.528 4.640 0.006 0.000 0.198 103 D C 0.747 176.846 176.300 -0.335 0.000 0.990 103 D CA 1.047 54.902 54.000 -0.242 0.000 0.839 103 D CB 0.453 41.043 40.800 -0.350 0.000 0.948 103 D HN 0.531 nan 8.370 nan 0.000 0.460 104 R N 0.188 120.472 120.500 -0.359 0.000 2.407 104 R HA 0.350 4.694 4.340 0.006 0.000 0.303 104 R C 0.203 176.229 176.300 -0.456 0.000 0.981 104 R CA -0.551 55.268 56.100 -0.469 0.000 0.905 104 R CB 1.251 31.360 30.300 -0.318 0.000 1.099 104 R HN -0.203 nan 8.270 nan 0.000 0.459 105 Q N 1.685 121.029 119.800 -0.760 0.000 2.127 105 Q HA 0.163 4.507 4.340 0.006 0.000 0.222 105 Q C -1.150 174.820 176.000 -0.050 0.000 0.794 105 Q CA 0.056 55.630 55.803 -0.381 0.000 1.010 105 Q CB 0.743 29.272 28.738 -0.349 0.000 1.170 105 Q HN 0.804 nan 8.270 nan 0.000 0.479 106 W N 0.000 121.308 121.300 0.014 0.000 2.388 106 W HA 0.000 4.662 4.660 0.003 0.000 0.303 106 W CA 0.000 57.350 57.345 0.008 0.000 1.226 106 W CB 0.000 29.463 29.460 0.005 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535