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 1kkl_1_J DATA FIRST_RESID 1 DATA SEQUENCE MAQKTFKVTA DSGIHARPAT VLVQTASKYD ADVNLEYNGK TVNLKSIMGV DATA SEQUENCE MSLGIAKGAE ITISASGADE NDALNALEET MKSERLGE 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 A N 1.075 123.889 122.820 -0.009 0.000 2.301 2 A HA 0.868 5.188 4.320 -0.000 0.000 0.298 2 A C -0.060 177.517 177.584 -0.012 0.000 1.185 2 A CA -0.385 51.644 52.037 -0.014 0.000 0.830 2 A CB 0.775 19.763 19.000 -0.020 0.000 1.112 2 A HN 1.415 nan 8.150 nan 0.000 0.508 3 Q N 1.647 121.437 119.800 -0.017 0.000 2.501 3 Q HA 0.645 4.984 4.340 -0.000 0.000 0.288 3 Q C -1.762 174.216 176.000 -0.036 0.000 1.051 3 Q CA -0.706 55.089 55.803 -0.014 0.000 0.788 3 Q CB 1.830 30.560 28.738 -0.013 0.000 1.469 3 Q HN 0.725 nan 8.270 nan 0.000 0.416 4 K N 1.102 121.479 120.400 -0.038 0.000 2.557 4 K HA 0.453 4.773 4.320 -0.000 0.000 0.261 4 K C -1.608 174.881 176.600 -0.185 0.000 0.932 4 K CA -0.644 55.557 56.287 -0.143 0.000 0.829 4 K CB 2.480 34.902 32.500 -0.131 0.000 1.358 4 K HN 0.670 nan 8.250 nan 0.000 0.430 5 T N 1.578 115.904 114.554 -0.380 0.000 2.908 5 T HA 0.738 5.088 4.350 -0.000 0.000 0.290 5 T C -1.036 173.305 174.700 -0.598 0.000 1.034 5 T CA -0.488 61.447 62.100 -0.274 0.000 1.010 5 T CB 0.633 69.426 68.868 -0.125 0.000 1.068 5 T HN 0.311 nan 8.240 nan 0.000 0.481 6 F N 0.405 120.357 119.950 0.003 0.000 2.692 6 F HA 0.628 5.155 4.527 -0.000 0.000 0.320 6 F C -0.038 175.763 175.800 0.003 0.000 1.123 6 F CA -1.175 56.823 58.000 -0.002 0.000 0.961 6 F CB 1.764 40.757 39.000 -0.012 0.000 1.383 6 F HN 0.143 nan 8.300 nan 0.000 0.483 7 K N 2.055 122.589 120.400 0.223 0.000 2.545 7 K HA 0.523 4.843 4.320 -0.000 0.000 0.252 7 K C -1.409 175.244 176.600 0.090 0.000 0.948 7 K CA -0.525 55.833 56.287 0.118 0.000 0.827 7 K CB 1.700 34.247 32.500 0.078 0.000 1.128 7 K HN 0.596 nan 8.250 nan 0.000 0.429 8 V N 1.654 121.594 119.914 0.043 0.000 2.637 8 V HA 0.174 4.294 4.120 -0.000 0.000 0.296 8 V C 1.048 177.145 176.094 0.004 0.000 1.046 8 V CA 0.367 62.666 62.300 -0.002 0.000 1.066 8 V CB 0.703 32.496 31.823 -0.051 0.000 0.968 8 V HN 0.897 nan 8.190 nan 0.000 0.483 9 T N 0.919 115.473 114.554 -0.001 0.000 3.001 9 T HA 0.371 4.721 4.350 -0.000 0.000 0.251 9 T C 0.948 175.647 174.700 -0.002 0.000 1.040 9 T CA 0.454 62.557 62.100 0.005 0.000 0.985 9 T CB -0.035 68.838 68.868 0.009 0.000 1.011 9 T HN 1.575 nan 8.240 nan 0.000 0.509 10 A N 2.774 125.586 122.820 -0.014 0.000 2.515 10 A HA 0.162 4.482 4.320 -0.000 0.000 0.276 10 A C 1.358 178.947 177.584 0.008 0.000 1.104 10 A CA 0.535 52.567 52.037 -0.009 0.000 0.822 10 A CB -0.810 18.173 19.000 -0.029 0.000 1.016 10 A HN 0.616 nan 8.150 nan 0.000 0.530 11 D N 2.219 122.628 120.400 0.015 0.000 2.263 11 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 11 D C 1.453 177.769 176.300 0.026 0.000 0.971 11 D CA 2.043 56.053 54.000 0.017 0.000 0.867 11 D CB 0.164 40.972 40.800 0.014 0.000 0.929 11 D HN 0.390 nan 8.370 nan 0.000 0.492 12 S N -0.852 114.879 115.700 0.052 0.000 2.524 12 S HA 0.428 4.898 4.470 -0.000 0.000 0.216 12 S C 1.048 175.730 174.600 0.136 0.000 0.987 12 S CA 0.204 58.460 58.200 0.093 0.000 0.909 12 S CB 0.146 63.447 63.200 0.168 0.000 0.781 12 S HN 0.732 nan 8.310 nan 0.000 0.521 13 G N 1.846 110.687 108.800 0.068 0.000 2.741 13 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.222 13 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.222 13 G C -0.381 174.515 174.900 -0.007 0.000 1.364 13 G CA -0.584 44.527 45.100 0.019 0.000 0.866 13 G HN 0.351 nan 8.290 nan 0.000 0.555 14 I N 2.763 123.290 120.570 -0.072 0.000 2.191 14 I HA 0.242 4.411 4.170 -0.000 0.000 0.289 14 I C 1.328 177.387 176.117 -0.097 0.000 1.141 14 I CA -0.350 60.869 61.300 -0.134 0.000 1.430 14 I CB -0.944 36.966 38.000 -0.149 0.000 1.497 14 I HN 0.641 nan 8.210 nan 0.000 0.636 15 H N 2.079 121.120 119.070 -0.048 0.000 2.294 15 H HA 0.574 5.130 4.556 -0.000 0.000 0.318 15 H C 1.516 176.825 175.328 -0.030 0.000 1.644 15 H CA -0.062 55.966 56.048 -0.034 0.000 1.466 15 H CB 0.240 29.986 29.762 -0.026 0.000 1.735 15 H HN 0.229 nan 8.280 nan 0.000 0.676 16 A N 0.136 123.035 122.820 0.133 0.000 1.877 16 A HA -0.349 3.970 4.320 -0.000 0.000 0.218 16 A C 2.747 180.293 177.584 -0.063 0.000 1.301 16 A CA 3.867 55.936 52.037 0.053 0.000 0.699 16 A CB -2.000 17.074 19.000 0.123 0.000 0.844 16 A HN 0.944 nan 8.150 nan 0.000 0.464 17 R N -0.145 120.319 120.500 -0.060 0.000 2.143 17 R HA -0.202 4.137 4.340 -0.000 0.000 0.239 17 R C 0.523 176.713 176.300 -0.182 0.000 1.126 17 R CA 2.390 58.428 56.100 -0.103 0.000 0.927 17 R CB -3.227 27.046 30.300 -0.046 0.000 0.860 17 R HN 0.718 nan 8.270 nan 0.000 0.433 18 P HA -0.150 nan 4.420 nan 0.000 0.217 18 P C 1.421 178.614 177.300 -0.178 0.000 1.148 18 P CA 1.925 64.874 63.100 -0.252 0.000 0.828 18 P CB -0.270 31.230 31.700 -0.332 0.000 0.783 19 A N -0.097 122.624 122.820 -0.165 0.000 1.873 19 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 19 A C 2.411 179.951 177.584 -0.073 0.000 1.186 19 A CA 2.285 54.261 52.037 -0.102 0.000 0.616 19 A CB -1.863 17.093 19.000 -0.073 0.000 0.823 19 A HN 0.159 nan 8.150 nan 0.000 0.442 20 T N -0.512 114.003 114.554 -0.066 0.000 2.607 20 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 20 T C 1.881 176.556 174.700 -0.042 0.000 1.049 20 T CA 1.869 63.944 62.100 -0.043 0.000 1.162 20 T CB -0.734 68.113 68.868 -0.035 0.000 0.863 20 T HN 0.254 nan 8.240 nan 0.000 0.424 21 V N 1.463 121.344 119.914 -0.055 0.000 2.392 21 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 21 V C 2.284 178.351 176.094 -0.044 0.000 1.059 21 V CA 1.438 63.710 62.300 -0.047 0.000 1.051 21 V CB -0.581 31.207 31.823 -0.057 0.000 0.658 21 V HN 0.315 nan 8.190 nan 0.000 0.455 22 L N 0.397 121.583 121.223 -0.063 0.000 2.012 22 L HA -0.100 4.239 4.340 -0.000 0.000 0.210 22 L C 2.800 179.654 176.870 -0.027 0.000 1.073 22 L CA 2.688 57.490 54.840 -0.062 0.000 0.748 22 L CB -1.389 40.620 42.059 -0.084 0.000 0.891 22 L HN 0.500 nan 8.230 nan 0.000 0.431 23 V N -2.436 117.466 119.914 -0.021 0.000 2.591 23 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 23 V C 2.159 178.259 176.094 0.011 0.000 1.053 23 V CA 1.063 63.362 62.300 -0.001 0.000 1.068 23 V CB -0.499 31.322 31.823 -0.004 0.000 0.689 23 V HN 0.513 nan 8.190 nan 0.000 0.462 24 Q N 0.178 119.979 119.800 0.002 0.000 2.224 24 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 24 Q C 2.280 178.295 176.000 0.025 0.000 0.970 24 Q CA 2.061 57.867 55.803 0.005 0.000 0.865 24 Q CB -0.206 28.528 28.738 -0.006 0.000 0.922 24 Q HN 0.723 nan 8.270 nan 0.000 0.445 25 T N 0.295 114.874 114.554 0.043 0.000 2.894 25 T HA -0.008 4.342 4.350 -0.000 0.000 0.258 25 T C 1.837 176.658 174.700 0.201 0.000 1.043 25 T CA 0.949 63.112 62.100 0.105 0.000 1.141 25 T CB -0.106 68.805 68.868 0.072 0.000 0.873 25 T HN 0.337 nan 8.240 nan 0.000 0.449 26 A N 1.143 124.040 122.820 0.128 0.000 2.019 26 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 26 A C 2.445 180.146 177.584 0.194 0.000 1.164 26 A CA 1.579 53.710 52.037 0.156 0.000 0.644 26 A CB -0.669 18.372 19.000 0.069 0.000 0.805 26 A HN 0.413 nan 8.150 nan 0.000 0.449 27 S N -0.456 115.307 115.700 0.104 0.000 2.515 27 S HA -0.032 4.437 4.470 -0.000 0.000 0.231 27 S C 1.411 176.002 174.600 -0.016 0.000 0.987 27 S CA 0.890 59.119 58.200 0.048 0.000 0.936 27 S CB -0.119 63.090 63.200 0.014 0.000 0.766 27 S HN 0.642 nan 8.310 nan 0.000 0.528 28 K N 0.339 120.685 120.400 -0.090 0.000 2.458 28 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 28 K C -0.794 175.342 176.600 -0.774 0.000 1.024 28 K CA 0.351 56.384 56.287 -0.424 0.000 1.108 28 K CB 0.192 32.361 32.500 -0.551 0.000 0.846 28 K HN 0.354 nan 8.250 nan 0.000 0.518 29 Y N -0.322 119.978 120.300 0.000 0.000 2.536 29 Y HA 0.157 4.706 4.550 -0.000 0.000 0.347 29 Y C 0.767 176.668 175.900 0.003 0.000 1.000 29 Y CA -1.283 56.818 58.100 0.003 0.000 1.051 29 Y CB 1.287 39.750 38.460 0.005 0.000 1.259 29 Y HN -0.105 nan 8.280 nan 0.000 0.468 30 D N 0.851 121.327 120.400 0.127 0.000 2.277 30 D HA 0.045 4.685 4.640 -0.000 0.000 0.208 30 D C 0.816 177.167 176.300 0.085 0.000 0.962 30 D CA 0.459 54.504 54.000 0.075 0.000 0.865 30 D CB -0.003 40.826 40.800 0.050 0.000 0.939 30 D HN 0.563 nan 8.370 nan 0.000 0.510 31 A N 1.280 124.171 122.820 0.118 0.000 2.547 31 A HA 0.004 4.324 4.320 -0.000 0.000 0.233 31 A C -0.243 177.380 177.584 0.066 0.000 1.067 31 A CA 0.169 52.252 52.037 0.078 0.000 0.763 31 A CB 0.127 19.165 19.000 0.063 0.000 1.007 31 A HN -0.107 nan 8.150 nan 0.000 0.506 32 D N 0.540 120.966 120.400 0.042 0.000 2.316 32 D HA 0.432 5.072 4.640 -0.000 0.000 0.245 32 D C -0.502 175.816 176.300 0.031 0.000 1.171 32 D CA 0.221 54.242 54.000 0.036 0.000 0.856 32 D CB 1.146 41.962 40.800 0.027 0.000 1.090 32 D HN 0.226 nan 8.370 nan 0.000 0.476 33 V N 3.286 123.221 119.914 0.035 0.000 2.394 33 V HA 0.378 4.498 4.120 -0.000 0.000 0.282 33 V C 0.218 176.329 176.094 0.028 0.000 1.031 33 V CA -0.815 61.502 62.300 0.028 0.000 0.881 33 V CB 1.060 32.902 31.823 0.033 0.000 0.982 33 V HN 0.445 nan 8.190 nan 0.000 0.451 34 N N 3.382 122.098 118.700 0.027 0.000 2.335 34 N HA 0.760 5.500 4.740 -0.000 0.000 0.304 34 N C -1.393 174.141 175.510 0.040 0.000 1.135 34 N CA -0.793 52.276 53.050 0.031 0.000 0.817 34 N CB 2.681 41.185 38.487 0.029 0.000 1.294 34 N HN 0.571 nan 8.380 nan 0.000 0.497 35 L N 1.254 122.504 121.223 0.045 0.000 2.406 35 L HA 0.425 4.765 4.340 -0.000 0.000 0.272 35 L C -1.174 175.742 176.870 0.077 0.000 0.980 35 L CA -0.444 54.432 54.840 0.060 0.000 0.831 35 L CB 1.481 43.566 42.059 0.044 0.000 1.253 35 L HN 0.563 nan 8.230 nan 0.000 0.406 36 E N 4.446 124.703 120.200 0.095 0.000 2.183 36 E HA 0.264 4.614 4.350 -0.000 0.000 0.271 36 E C -2.259 174.451 176.600 0.183 0.000 0.919 36 E CA -0.462 56.001 56.400 0.105 0.000 0.781 36 E CB 2.181 31.921 29.700 0.067 0.000 1.140 36 E HN 0.565 nan 8.360 nan 0.000 0.402 37 Y N 4.626 124.938 120.300 0.021 0.000 2.298 37 Y HA 0.241 4.791 4.550 -0.000 0.000 0.322 37 Y C -0.722 175.188 175.900 0.016 0.000 1.138 37 Y CA -0.864 57.249 58.100 0.021 0.000 1.127 37 Y CB 0.491 38.963 38.460 0.020 0.000 1.178 37 Y HN 0.804 nan 8.280 nan 0.000 0.428 38 N N 4.250 122.675 118.700 -0.460 0.000 2.783 38 N HA -0.133 4.607 4.740 -0.000 0.000 0.247 38 N C 0.874 176.233 175.510 -0.252 0.000 1.089 38 N CA 2.183 54.933 53.050 -0.500 0.000 0.690 38 N CB -1.070 36.857 38.487 -0.934 0.000 0.991 38 N HN 1.620 nan 8.380 nan 0.000 0.552 39 G N -1.616 107.105 108.800 -0.132 0.000 2.454 39 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.225 39 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.225 39 G C 0.108 174.979 174.900 -0.047 0.000 1.138 39 G CA 0.626 45.681 45.100 -0.075 0.000 0.667 39 G HN 0.537 nan 8.290 nan 0.000 0.512 40 K N 0.924 121.291 120.400 -0.056 0.000 2.118 40 K HA 0.610 4.930 4.320 -0.000 0.000 0.264 40 K C -0.127 176.486 176.600 0.023 0.000 1.000 40 K CA 0.402 56.681 56.287 -0.013 0.000 0.929 40 K CB 1.677 34.173 32.500 -0.008 0.000 1.021 40 K HN 0.240 nan 8.250 nan 0.000 0.463 41 T N 0.318 114.890 114.554 0.031 0.000 2.916 41 T HA 0.524 4.873 4.350 -0.000 0.000 0.298 41 T C -0.871 173.854 174.700 0.040 0.000 1.031 41 T CA -0.789 61.338 62.100 0.045 0.000 0.993 41 T CB 0.974 69.863 68.868 0.035 0.000 1.045 41 T HN 0.418 nan 8.240 nan 0.000 0.454 42 V N 2.512 122.453 119.914 0.046 0.000 3.158 42 V HA 0.673 4.793 4.120 -0.000 0.000 0.315 42 V C 0.039 176.152 176.094 0.031 0.000 1.148 42 V CA -1.406 60.916 62.300 0.037 0.000 1.042 42 V CB 1.753 33.599 31.823 0.039 0.000 1.101 42 V HN 1.016 nan 8.190 nan 0.000 0.448 43 N N 0.584 119.300 118.700 0.026 0.000 2.406 43 N HA 0.178 4.917 4.740 -0.000 0.000 0.251 43 N C 0.541 176.064 175.510 0.023 0.000 1.069 43 N CA -0.701 52.363 53.050 0.024 0.000 0.947 43 N CB 1.080 39.579 38.487 0.021 0.000 1.111 43 N HN 0.787 nan 8.380 nan 0.000 0.497 44 L N 4.438 125.675 121.223 0.023 0.000 2.642 44 L HA -0.042 4.298 4.340 -0.000 0.000 0.236 44 L C 1.379 178.260 176.870 0.019 0.000 1.169 44 L CA 1.490 56.341 54.840 0.018 0.000 0.851 44 L CB -0.260 41.809 42.059 0.018 0.000 0.968 44 L HN 0.602 nan 8.230 nan 0.000 0.453 45 K N -1.945 118.469 120.400 0.023 0.000 2.393 45 K HA 0.168 4.488 4.320 -0.000 0.000 0.193 45 K C 0.462 177.071 176.600 0.015 0.000 1.026 45 K CA 0.023 56.324 56.287 0.023 0.000 1.064 45 K CB 0.394 32.912 32.500 0.029 0.000 0.833 45 K HN 0.131 nan 8.250 nan 0.000 0.521 46 S N 0.897 116.605 115.700 0.013 0.000 2.530 46 S HA 0.230 4.699 4.470 -0.000 0.000 0.322 46 S C 0.627 175.232 174.600 0.007 0.000 1.085 46 S CA -0.565 57.641 58.200 0.010 0.000 1.096 46 S CB 0.861 64.068 63.200 0.012 0.000 0.988 46 S HN 0.177 nan 8.310 nan 0.000 0.466 47 I N 5.988 126.560 120.570 0.003 0.000 2.286 47 I HA -0.155 4.014 4.170 -0.000 0.000 0.248 47 I C 2.013 178.133 176.117 0.004 0.000 1.115 47 I CA 1.606 62.906 61.300 -0.000 0.000 1.392 47 I CB -0.045 37.953 38.000 -0.004 0.000 1.065 47 I HN 0.669 nan 8.210 nan 0.000 0.418 48 M N 0.193 119.797 119.600 0.008 0.000 2.082 48 M HA -0.184 4.296 4.480 -0.000 0.000 0.258 48 M C 2.380 178.690 176.300 0.016 0.000 1.069 48 M CA 1.989 57.296 55.300 0.012 0.000 1.102 48 M CB -2.149 30.459 32.600 0.012 0.000 1.336 48 M HN 0.439 nan 8.290 nan 0.000 0.404 49 G N -0.497 108.313 108.800 0.017 0.000 2.418 49 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.217 49 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.217 49 G C 1.657 176.572 174.900 0.026 0.000 1.158 49 G CA 1.012 46.126 45.100 0.023 0.000 0.771 49 G HN 0.357 nan 8.290 nan 0.000 0.545 50 V N 1.202 121.125 119.914 0.015 0.000 2.261 50 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 50 V C 2.922 179.018 176.094 0.003 0.000 1.047 50 V CA 2.235 64.539 62.300 0.007 0.000 1.015 50 V CB -0.453 31.363 31.823 -0.012 0.000 0.642 50 V HN 0.380 nan 8.190 nan 0.000 0.446 51 M N 0.717 120.319 119.600 0.003 0.000 2.229 51 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 51 M C 2.425 178.740 176.300 0.025 0.000 1.063 51 M CA 1.902 57.207 55.300 0.008 0.000 1.114 51 M CB -0.627 31.981 32.600 0.013 0.000 1.387 51 M HN 0.586 nan 8.290 nan 0.000 0.420 52 S N 0.957 116.676 115.700 0.031 0.000 2.419 52 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 52 S C 1.751 176.391 174.600 0.067 0.000 1.016 52 S CA 0.946 59.172 58.200 0.042 0.000 0.974 52 S CB -0.813 62.410 63.200 0.038 0.000 0.786 52 S HN 0.514 nan 8.310 nan 0.000 0.492 53 L N 1.186 122.458 121.223 0.082 0.000 2.275 53 L HA 0.124 4.463 4.340 -0.000 0.000 0.215 53 L C 1.906 178.877 176.870 0.169 0.000 1.119 53 L CA 0.529 55.468 54.840 0.165 0.000 0.790 53 L CB -1.284 40.894 42.059 0.197 0.000 0.919 53 L HN 0.618 nan 8.230 nan 0.000 0.443 54 G N 1.409 110.246 108.800 0.062 0.000 2.338 54 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.296 54 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.296 54 G C 0.144 175.017 174.900 -0.046 0.000 1.040 54 G CA -0.113 45.009 45.100 0.036 0.000 1.004 54 G HN 0.340 nan 8.290 nan 0.000 0.509 55 I N 0.690 121.122 120.570 -0.230 0.000 2.664 55 I HA 0.298 4.468 4.170 -0.000 0.000 0.284 55 I C 1.141 177.111 176.117 -0.245 0.000 1.154 55 I CA 0.659 61.648 61.300 -0.518 0.000 1.402 55 I CB 0.394 38.071 38.000 -0.539 0.000 1.395 55 I HN 0.431 nan 8.210 nan 0.000 0.545 56 A N 7.250 129.961 122.820 -0.183 0.000 2.261 56 A HA 0.435 4.755 4.320 -0.000 0.000 0.323 56 A C 0.020 177.574 177.584 -0.050 0.000 1.107 56 A CA -0.820 51.181 52.037 -0.060 0.000 0.883 56 A CB 0.688 19.691 19.000 0.004 0.000 1.251 56 A HN 0.713 nan 8.150 nan 0.000 0.502 57 K N -0.399 119.992 120.400 -0.014 0.000 2.484 57 K HA 0.318 4.638 4.320 -0.000 0.000 0.280 57 K C 1.015 177.621 176.600 0.010 0.000 1.013 57 K CA 1.271 57.555 56.287 -0.004 0.000 1.029 57 K CB -0.139 32.365 32.500 0.007 0.000 0.902 57 K HN 1.677 nan 8.250 nan 0.000 0.481 58 G N 1.843 110.652 108.800 0.015 0.000 2.175 58 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 58 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 58 G C 0.120 175.052 174.900 0.053 0.000 0.982 58 G CA 0.074 45.193 45.100 0.033 0.000 0.641 58 G HN 0.929 nan 8.290 nan 0.000 0.527 59 A N -0.149 122.693 122.820 0.038 0.000 2.386 59 A HA 0.657 4.977 4.320 -0.000 0.000 0.248 59 A C 0.314 177.957 177.584 0.098 0.000 1.082 59 A CA 0.771 52.858 52.037 0.085 0.000 0.789 59 A CB 0.509 19.448 19.000 -0.102 0.000 1.025 59 A HN 0.670 nan 8.150 nan 0.000 0.490 60 E N 0.963 121.270 120.200 0.178 0.000 2.149 60 E HA 0.489 4.839 4.350 -0.000 0.000 0.255 60 E C -0.569 176.151 176.600 0.199 0.000 0.888 60 E CA -0.337 56.153 56.400 0.149 0.000 0.742 60 E CB 0.471 30.238 29.700 0.112 0.000 1.164 60 E HN 0.606 nan 8.360 nan 0.000 0.422 61 I N 0.354 121.027 120.570 0.172 0.000 2.676 61 I HA 0.646 4.816 4.170 -0.000 0.000 0.309 61 I C -0.529 175.697 176.117 0.182 0.000 0.990 61 I CA -0.681 60.728 61.300 0.182 0.000 1.168 61 I CB 2.256 40.322 38.000 0.110 0.000 1.343 61 I HN 0.149 nan 8.210 nan 0.000 0.482 62 T N 5.655 120.302 114.554 0.154 0.000 2.847 62 T HA 0.582 4.932 4.350 -0.000 0.000 0.291 62 T C -0.436 174.339 174.700 0.125 0.000 0.998 62 T CA -0.178 61.997 62.100 0.125 0.000 0.967 62 T CB 1.032 69.943 68.868 0.071 0.000 0.954 62 T HN 0.335 nan 8.240 nan 0.000 0.441 63 I N 3.637 124.306 120.570 0.164 0.000 2.331 63 I HA 0.505 4.675 4.170 -0.000 0.000 0.292 63 I C 0.610 176.777 176.117 0.082 0.000 0.998 63 I CA -0.080 61.298 61.300 0.130 0.000 1.267 63 I CB 1.360 39.469 38.000 0.182 0.000 1.386 63 I HN 0.699 nan 8.210 nan 0.000 0.476 64 S N 4.428 120.158 115.700 0.050 0.000 2.599 64 S HA 1.005 5.475 4.470 -0.000 0.000 0.287 64 S C -0.746 173.863 174.600 0.016 0.000 1.105 64 S CA -0.715 57.502 58.200 0.027 0.000 0.899 64 S CB 2.253 65.466 63.200 0.022 0.000 1.100 64 S HN 0.882 nan 8.310 nan 0.000 0.482 65 A N 0.854 123.676 122.820 0.004 0.000 2.587 65 A HA 0.890 5.210 4.320 -0.000 0.000 0.293 65 A C -0.868 176.716 177.584 0.001 0.000 1.087 65 A CA -0.815 51.222 52.037 -0.001 0.000 0.692 65 A CB 1.645 20.631 19.000 -0.023 0.000 1.291 65 A HN 0.987 nan 8.150 nan 0.000 0.407 66 S N -0.347 115.358 115.700 0.007 0.000 2.677 66 S HA 0.852 5.322 4.470 -0.000 0.000 0.283 66 S C 0.098 174.707 174.600 0.015 0.000 1.159 66 S CA 0.148 58.353 58.200 0.009 0.000 1.001 66 S CB 1.373 64.579 63.200 0.011 0.000 1.032 66 S HN 2.488 nan 8.310 nan 0.000 0.487 67 G N 1.830 110.638 108.800 0.014 0.000 2.260 67 G HA2 0.392 4.352 3.960 -0.000 0.000 0.250 67 G HA3 0.392 4.352 3.960 -0.000 0.000 0.250 67 G C 0.530 175.443 174.900 0.022 0.000 1.340 67 G CA 0.112 45.224 45.100 0.020 0.000 1.056 67 G HN 0.952 nan 8.290 nan 0.000 0.471 68 A N -0.406 122.433 122.820 0.032 0.000 1.832 68 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 68 A C 1.838 179.448 177.584 0.044 0.000 1.200 68 A CA 2.517 54.576 52.037 0.036 0.000 0.610 68 A CB -0.812 18.214 19.000 0.043 0.000 0.842 68 A HN 0.666 nan 8.150 nan 0.000 0.444 69 D N -0.492 119.953 120.400 0.075 0.000 2.309 69 D HA -0.144 4.496 4.640 -0.000 0.000 0.212 69 D C 1.446 177.734 176.300 -0.020 0.000 0.968 69 D CA 1.003 55.058 54.000 0.091 0.000 0.882 69 D CB -0.363 40.586 40.800 0.249 0.000 0.918 69 D HN 0.675 nan 8.370 nan 0.000 0.503 70 E N 0.746 120.940 120.200 -0.010 0.000 2.517 70 E HA -0.329 4.020 4.350 -0.000 0.000 0.251 70 E C 1.678 178.236 176.600 -0.069 0.000 0.990 70 E CA 1.940 58.320 56.400 -0.033 0.000 1.133 70 E CB -0.017 29.676 29.700 -0.013 0.000 1.088 70 E HN 0.201 nan 8.360 nan 0.000 0.516 71 N N 0.456 119.126 118.700 -0.050 0.000 2.120 71 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 71 N C 1.497 176.951 175.510 -0.092 0.000 1.024 71 N CA 1.640 54.657 53.050 -0.056 0.000 0.852 71 N CB -0.565 37.904 38.487 -0.030 0.000 1.003 71 N HN 0.252 nan 8.380 nan 0.000 0.424 72 D N 0.748 121.091 120.400 -0.095 0.000 2.149 72 D HA -0.053 4.587 4.640 -0.000 0.000 0.198 72 D C 1.854 177.914 176.300 -0.401 0.000 0.990 72 D CA 1.211 55.135 54.000 -0.127 0.000 0.839 72 D CB -0.168 40.633 40.800 0.002 0.000 0.948 72 D HN 0.281 nan 8.370 nan 0.000 0.460 73 A N 0.077 122.533 122.820 -0.606 0.000 1.873 73 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 73 A C 2.203 179.528 177.584 -0.432 0.000 1.186 73 A CA 0.754 52.202 52.037 -0.982 0.000 0.616 73 A CB -0.741 17.859 19.000 -0.666 0.000 0.823 73 A HN 0.198 nan 8.150 nan 0.000 0.442 74 L N -0.047 121.043 121.223 -0.220 0.000 2.083 74 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 74 L C 2.346 179.190 176.870 -0.044 0.000 1.083 74 L CA 1.140 55.932 54.840 -0.081 0.000 0.752 74 L CB -0.582 41.456 42.059 -0.035 0.000 0.899 74 L HN 0.403 nan 8.230 nan 0.000 0.433 75 N N 0.167 118.823 118.700 -0.075 0.000 2.084 75 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 75 N C 1.860 177.357 175.510 -0.022 0.000 1.030 75 N CA 1.639 54.673 53.050 -0.028 0.000 0.849 75 N CB -0.252 38.218 38.487 -0.029 0.000 1.012 75 N HN 0.331 nan 8.380 nan 0.000 0.423 76 A N 1.138 123.914 122.820 -0.074 0.000 1.930 76 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 76 A C 2.419 179.989 177.584 -0.023 0.000 1.175 76 A CA 0.817 52.841 52.037 -0.022 0.000 0.627 76 A CB -0.669 18.342 19.000 0.018 0.000 0.815 76 A HN 0.206 nan 8.150 nan 0.000 0.443 77 L N -0.873 120.318 121.223 -0.054 0.000 2.141 77 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 77 L C 2.617 179.436 176.870 -0.086 0.000 1.094 77 L CA 1.670 56.474 54.840 -0.061 0.000 0.763 77 L CB -0.302 41.728 42.059 -0.048 0.000 0.908 77 L HN 0.604 nan 8.230 nan 0.000 0.437 78 E N 0.288 120.509 120.200 0.035 0.000 2.152 78 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 78 E C 2.135 178.753 176.600 0.029 0.000 0.983 78 E CA 1.260 57.741 56.400 0.136 0.000 0.818 78 E CB 0.233 30.117 29.700 0.306 0.000 0.758 78 E HN 0.540 nan 8.360 nan 0.000 0.467 79 E N 0.111 120.317 120.200 0.010 0.000 2.112 79 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 79 E C 1.961 178.542 176.600 -0.032 0.000 0.979 79 E CA 1.388 57.789 56.400 0.001 0.000 0.814 79 E CB -1.099 28.608 29.700 0.012 0.000 0.762 79 E HN 0.259 nan 8.360 nan 0.000 0.460 80 T N 0.181 114.701 114.554 -0.056 0.000 2.777 80 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 80 T C 2.079 176.707 174.700 -0.120 0.000 1.040 80 T CA 1.554 63.610 62.100 -0.073 0.000 1.141 80 T CB -0.259 68.566 68.868 -0.071 0.000 0.868 80 T HN 0.328 nan 8.240 nan 0.000 0.444 81 M N 1.110 120.590 119.600 -0.201 0.000 2.202 81 M HA -0.004 4.475 4.480 -0.000 0.000 0.262 81 M C 1.951 178.156 176.300 -0.158 0.000 1.063 81 M CA 1.531 56.654 55.300 -0.295 0.000 1.097 81 M CB -0.211 31.986 32.600 -0.671 0.000 1.382 81 M HN 0.030 nan 8.290 nan 0.000 0.413 82 K N -1.646 118.704 120.400 -0.084 0.000 2.063 82 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 82 K C 2.150 178.732 176.600 -0.030 0.000 1.039 82 K CA 1.277 57.547 56.287 -0.027 0.000 0.957 82 K CB -0.401 32.104 32.500 0.009 0.000 0.764 82 K HN 0.326 nan 8.250 nan 0.000 0.447 83 S N 1.120 116.802 115.700 -0.031 0.000 2.380 83 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 83 S C 1.304 175.885 174.600 -0.032 0.000 1.043 83 S CA 1.538 59.723 58.200 -0.025 0.000 1.038 83 S CB -0.233 62.953 63.200 -0.023 0.000 0.872 83 S HN 0.328 nan 8.310 nan 0.000 0.456 84 E N 0.272 120.443 120.200 -0.050 0.000 2.465 84 E HA 0.184 4.533 4.350 -0.000 0.000 0.191 84 E C 1.042 177.611 176.600 -0.051 0.000 1.053 84 E CA 0.645 57.013 56.400 -0.053 0.000 0.869 84 E CB -0.272 29.383 29.700 -0.074 0.000 0.977 84 E HN 0.619 nan 8.360 nan 0.000 0.483 85 R N 1.057 121.531 120.500 -0.043 0.000 3.251 85 R HA -0.198 4.141 4.340 -0.000 0.000 0.249 85 R C 0.952 177.224 176.300 -0.046 0.000 0.949 85 R CA 1.207 57.287 56.100 -0.033 0.000 0.645 85 R CB -3.319 26.971 30.300 -0.018 0.000 1.065 85 R HN 0.297 nan 8.270 nan 0.000 0.452 86 L N -1.137 120.041 121.223 -0.076 0.000 2.416 86 L HA 0.452 4.792 4.340 -0.000 0.000 0.216 86 L C 1.421 178.246 176.870 -0.075 0.000 1.098 86 L CA 0.929 55.712 54.840 -0.095 0.000 0.840 86 L CB 0.478 42.448 42.059 -0.148 0.000 0.981 86 L HN 1.147 nan 8.230 nan 0.000 0.462 87 G N -0.429 108.339 108.800 -0.053 0.000 2.352 87 G HA2 0.091 4.051 3.960 -0.000 0.000 0.305 87 G HA3 0.091 4.051 3.960 -0.000 0.000 0.305 87 G C -0.772 174.174 174.900 0.076 0.000 1.537 87 G CA -0.460 44.642 45.100 0.004 0.000 0.959 87 G HN 0.060 nan 8.290 nan 0.000 0.668 88 E N 0.000 120.275 120.200 0.125 0.000 2.725 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 88 E CA 0.000 56.512 56.400 0.187 0.000 0.976 88 E CB 0.000 29.846 29.700 0.243 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440