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 3kjl_1_A DATA FIRST_RESID 7 DATA SEQUENCE QLKSQIQQYL VESGNYELIS NELKARLLQE GWVDKVKDLT KSEMNINEST DATA SEQUENCE NFTQILSTVE PKALEMVSDS TRETVLKQIR EFLEEI 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.002 176.000 0.003 0.000 1.003 7 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 7 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 8 L N 1.047 122.271 121.223 0.002 0.000 2.475 8 L HA 0.485 4.826 4.340 0.002 0.000 0.253 8 L C 0.384 177.260 176.870 0.010 0.000 1.483 8 L CA -0.266 54.580 54.840 0.010 0.000 0.869 8 L CB 0.250 42.320 42.059 0.017 0.000 1.086 8 L HN 0.324 nan 8.230 nan 0.000 0.514 9 K N 0.227 120.632 120.400 0.009 0.000 2.097 9 K HA -0.115 4.206 4.320 0.002 0.000 0.206 9 K C 1.759 178.372 176.600 0.022 0.000 1.049 9 K CA 1.883 58.175 56.287 0.009 0.000 0.933 9 K CB -0.196 32.309 32.500 0.007 0.000 0.717 9 K HN 0.548 nan 8.250 nan 0.000 0.442 10 S N 0.556 116.273 115.700 0.028 0.000 2.436 10 S HA -0.197 4.274 4.470 0.002 0.000 0.228 10 S C 2.258 176.899 174.600 0.068 0.000 1.014 10 S CA 0.741 58.964 58.200 0.038 0.000 0.950 10 S CB -0.278 62.939 63.200 0.028 0.000 0.784 10 S HN 0.511 nan 8.310 nan 0.000 0.504 11 Q N 1.196 121.045 119.800 0.080 0.000 2.112 11 Q HA -0.150 4.191 4.340 0.002 0.000 0.206 11 Q C 2.044 178.182 176.000 0.229 0.000 0.987 11 Q CA 2.074 57.973 55.803 0.161 0.000 0.858 11 Q CB -0.493 28.322 28.738 0.128 0.000 0.905 11 Q HN 0.766 nan 8.270 nan 0.000 0.420 12 I N 0.461 121.087 120.570 0.092 0.000 2.286 12 I HA -0.306 3.865 4.170 0.002 0.000 0.248 12 I C 2.686 178.884 176.117 0.134 0.000 1.115 12 I CA 1.466 62.798 61.300 0.053 0.000 1.392 12 I CB -0.522 37.477 38.000 -0.001 0.000 1.065 12 I HN 0.383 nan 8.210 nan 0.000 0.418 13 Q N 1.146 121.011 119.800 0.108 0.000 2.124 13 Q HA -0.271 4.070 4.340 0.002 0.000 0.202 13 Q C 2.237 178.299 176.000 0.105 0.000 0.977 13 Q CA 1.693 57.548 55.803 0.087 0.000 0.850 13 Q CB -0.001 28.770 28.738 0.054 0.000 0.901 13 Q HN 0.581 nan 8.270 nan 0.000 0.429 14 Q N -0.844 119.031 119.800 0.124 0.000 2.084 14 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 14 Q C 1.679 177.686 176.000 0.010 0.000 0.978 14 Q CA 1.768 57.587 55.803 0.027 0.000 0.844 14 Q CB -0.174 28.527 28.738 -0.061 0.000 0.898 14 Q HN 0.534 nan 8.270 nan 0.000 0.426 15 Y N 0.256 120.559 120.300 0.005 0.000 2.352 15 Y HA -0.128 4.423 4.550 0.001 0.000 0.292 15 Y C 1.939 177.862 175.900 0.038 0.000 1.136 15 Y CA 0.514 58.625 58.100 0.018 0.000 1.227 15 Y CB 0.067 38.535 38.460 0.013 0.000 0.991 15 Y HN 0.078 nan 8.280 nan 0.000 0.545 16 L N -1.182 120.148 121.223 0.179 0.000 2.156 16 L HA -0.161 4.180 4.340 0.002 0.000 0.208 16 L C 2.078 179.007 176.870 0.100 0.000 1.095 16 L CA 0.454 55.365 54.840 0.119 0.000 0.770 16 L CB -0.411 41.700 42.059 0.087 0.000 0.914 16 L HN 0.119 nan 8.230 nan 0.000 0.439 17 V N -0.285 119.676 119.914 0.079 0.000 2.427 17 V HA -0.229 3.892 4.120 0.002 0.000 0.248 17 V C 2.252 178.412 176.094 0.110 0.000 1.051 17 V CA 1.612 63.952 62.300 0.067 0.000 1.048 17 V CB -0.472 31.366 31.823 0.026 0.000 0.666 17 V HN 0.468 nan 8.190 nan 0.000 0.456 18 E N 0.111 120.374 120.200 0.104 0.000 2.072 18 E HA -0.178 4.173 4.350 0.002 0.000 0.191 18 E C 2.404 179.245 176.600 0.402 0.000 0.985 18 E CA 1.388 57.934 56.400 0.243 0.000 0.801 18 E CB -0.273 29.454 29.700 0.045 0.000 0.750 18 E HN 0.502 nan 8.360 nan 0.000 0.452 19 S N 0.181 116.023 115.700 0.236 0.000 2.382 19 S HA -0.110 4.361 4.470 0.002 0.000 0.228 19 S C 2.039 176.737 174.600 0.163 0.000 1.027 19 S CA 1.357 59.664 58.200 0.179 0.000 0.991 19 S CB -0.369 62.901 63.200 0.117 0.000 0.823 19 S HN 0.387 nan 8.310 nan 0.000 0.469 20 G N 0.978 109.867 108.800 0.148 0.000 2.448 20 G HA2 -0.116 3.845 3.960 0.002 0.000 0.218 20 G HA3 -0.116 3.845 3.960 0.002 0.000 0.218 20 G C 1.484 176.457 174.900 0.122 0.000 1.135 20 G CA 0.492 45.660 45.100 0.113 0.000 0.784 20 G HN 0.504 nan 8.290 nan 0.000 0.543 21 N N -0.423 118.395 118.700 0.197 0.000 2.251 21 N HA -0.042 4.699 4.740 0.002 0.000 0.181 21 N C 1.710 177.218 175.510 -0.004 0.000 1.019 21 N CA 0.513 53.679 53.050 0.194 0.000 0.862 21 N CB -0.518 38.250 38.487 0.469 0.000 0.992 21 N HN 0.454 nan 8.380 nan 0.000 0.429 22 Y N 2.180 122.348 120.300 -0.220 0.000 2.145 22 Y HA -0.173 4.377 4.550 0.001 0.000 0.286 22 Y C 2.099 177.862 175.900 -0.229 0.000 1.145 22 Y CA 1.685 59.489 58.100 -0.494 0.000 1.148 22 Y CB 0.072 38.296 38.460 -0.394 0.000 0.981 22 Y HN 0.114 nan 8.280 nan 0.000 0.507 23 E N -0.136 120.166 120.200 0.169 0.000 2.077 23 E HA -0.257 4.094 4.350 0.002 0.000 0.193 23 E C 2.030 178.631 176.600 0.002 0.000 0.989 23 E CA 1.293 57.755 56.400 0.104 0.000 0.800 23 E CB -0.352 29.401 29.700 0.089 0.000 0.746 23 E HN 0.437 nan 8.360 nan 0.000 0.452 24 L N 1.161 122.377 121.223 -0.012 0.000 2.079 24 L HA -0.175 4.166 4.340 0.002 0.000 0.210 24 L C 2.014 178.830 176.870 -0.090 0.000 1.081 24 L CA 1.550 56.370 54.840 -0.032 0.000 0.752 24 L CB -0.163 41.894 42.059 -0.004 0.000 0.896 24 L HN 0.108 nan 8.230 nan 0.000 0.433 25 I N -1.560 118.900 120.570 -0.184 0.000 2.353 25 I HA -0.233 3.938 4.170 0.002 0.000 0.248 25 I C 2.584 178.561 176.117 -0.233 0.000 1.119 25 I CA 1.309 62.456 61.300 -0.254 0.000 1.417 25 I CB -0.410 37.318 38.000 -0.454 0.000 1.078 25 I HN 0.305 nan 8.210 nan 0.000 0.421 26 S N 1.098 116.660 115.700 -0.230 0.000 2.402 26 S HA -0.162 4.309 4.470 0.002 0.000 0.229 26 S C 1.595 176.149 174.600 -0.078 0.000 1.021 26 S CA 1.873 59.986 58.200 -0.144 0.000 0.974 26 S CB -0.507 62.660 63.200 -0.056 0.000 0.800 26 S HN 0.514 nan 8.310 nan 0.000 0.484 27 N N 0.888 119.552 118.700 -0.059 0.000 2.106 27 N HA -0.084 4.657 4.740 0.002 0.000 0.188 27 N C 1.909 177.393 175.510 -0.043 0.000 1.029 27 N CA 1.304 54.334 53.050 -0.034 0.000 0.848 27 N CB -0.265 38.211 38.487 -0.020 0.000 1.007 27 N HN 0.498 nan 8.380 nan 0.000 0.423 28 E N 0.559 120.724 120.200 -0.059 0.000 2.150 28 E HA -0.142 4.209 4.350 0.002 0.000 0.193 28 E C 1.858 178.415 176.600 -0.072 0.000 0.985 28 E CA 0.403 56.768 56.400 -0.058 0.000 0.814 28 E CB 0.065 29.728 29.700 -0.061 0.000 0.752 28 E HN 0.210 nan 8.360 nan 0.000 0.466 29 L N 1.576 122.741 121.223 -0.097 0.000 2.017 29 L HA -0.173 4.168 4.340 0.002 0.000 0.208 29 L C 1.790 178.599 176.870 -0.102 0.000 1.073 29 L CA 1.919 56.687 54.840 -0.120 0.000 0.745 29 L CB -0.344 41.626 42.059 -0.148 0.000 0.894 29 L HN -0.054 nan 8.230 nan 0.000 0.432 30 K N -0.308 120.054 120.400 -0.064 0.000 2.152 30 K HA -0.107 4.214 4.320 0.002 0.000 0.206 30 K C 2.041 178.639 176.600 -0.004 0.000 1.048 30 K CA 1.206 57.481 56.287 -0.020 0.000 0.933 30 K CB -0.367 32.137 32.500 0.007 0.000 0.721 30 K HN 0.526 nan 8.250 nan 0.000 0.447 31 A N 1.738 124.547 122.820 -0.019 0.000 1.898 31 A HA -0.140 4.181 4.320 0.002 0.000 0.216 31 A C 2.063 179.641 177.584 -0.010 0.000 1.181 31 A CA 1.061 53.094 52.037 -0.007 0.000 0.620 31 A CB -0.282 18.709 19.000 -0.014 0.000 0.819 31 A HN 0.190 nan 8.150 nan 0.000 0.442 32 R N -0.359 120.118 120.500 -0.039 0.000 2.073 32 R HA -0.035 4.306 4.340 0.002 0.000 0.234 32 R C 2.067 178.345 176.300 -0.036 0.000 1.134 32 R CA 1.498 57.570 56.100 -0.047 0.000 0.952 32 R CB -0.604 29.647 30.300 -0.082 0.000 0.850 32 R HN 0.486 nan 8.270 nan 0.000 0.433 33 L N 0.457 121.640 121.223 -0.067 0.000 2.046 33 L HA -0.173 4.168 4.340 0.002 0.000 0.208 33 L C 2.441 179.418 176.870 0.177 0.000 1.077 33 L CA 0.684 55.516 54.840 -0.013 0.000 0.747 33 L CB -0.445 41.513 42.059 -0.170 0.000 0.896 33 L HN 0.170 nan 8.230 nan 0.000 0.432 34 L N -0.302 120.998 121.223 0.128 0.000 2.093 34 L HA -0.181 4.160 4.340 0.002 0.000 0.208 34 L C 2.503 179.425 176.870 0.086 0.000 1.085 34 L CA 1.657 56.571 54.840 0.124 0.000 0.755 34 L CB -0.520 41.590 42.059 0.085 0.000 0.904 34 L HN 0.221 nan 8.230 nan 0.000 0.435 35 Q N -0.573 119.262 119.800 0.058 0.000 2.167 35 Q HA -0.199 4.142 4.340 0.002 0.000 0.202 35 Q C 1.791 177.822 176.000 0.052 0.000 0.970 35 Q CA 1.727 57.555 55.803 0.042 0.000 0.855 35 Q CB -0.036 28.715 28.738 0.022 0.000 0.911 35 Q HN 0.627 nan 8.270 nan 0.000 0.438 36 E N -0.862 119.383 120.200 0.074 0.000 2.481 36 E HA 0.013 4.364 4.350 0.002 0.000 0.195 36 E C 0.863 177.531 176.600 0.114 0.000 1.047 36 E CA 0.331 56.784 56.400 0.089 0.000 0.867 36 E CB 0.267 30.029 29.700 0.102 0.000 0.858 36 E HN 0.490 nan 8.360 nan 0.000 0.513 37 G N 0.935 109.806 108.800 0.118 0.000 2.155 37 G HA2 -0.311 3.650 3.960 0.002 0.000 0.257 37 G HA3 -0.311 3.650 3.960 0.002 0.000 0.257 37 G C 0.447 175.420 174.900 0.122 0.000 0.983 37 G CA 0.417 45.574 45.100 0.094 0.000 0.676 37 G HN 0.515 nan 8.290 nan 0.000 0.528 38 W N 0.285 121.584 121.300 -0.003 0.000 2.342 38 W HA -0.010 4.650 4.660 -0.001 0.000 0.297 38 W C 2.076 178.594 176.519 -0.001 0.000 1.213 38 W CA 2.450 59.794 57.345 -0.003 0.000 1.251 38 W CB -0.292 29.165 29.460 -0.004 0.000 1.136 38 W HN 0.192 nan 8.180 nan 0.000 0.526 39 V N 0.647 120.645 119.914 0.141 0.000 2.427 39 V HA -0.285 3.836 4.120 0.002 0.000 0.248 39 V C 2.079 178.083 176.094 -0.150 0.000 1.051 39 V CA 2.390 64.657 62.300 -0.054 0.000 1.048 39 V CB -0.951 30.942 31.823 0.115 0.000 0.666 39 V HN 0.146 nan 8.190 nan 0.000 0.456 40 D N 0.106 120.460 120.400 -0.076 0.000 2.178 40 D HA -0.141 4.500 4.640 0.002 0.000 0.202 40 D C 2.230 178.455 176.300 -0.125 0.000 0.974 40 D CA 1.186 55.141 54.000 -0.075 0.000 0.841 40 D CB -0.014 40.768 40.800 -0.030 0.000 0.953 40 D HN 0.357 nan 8.370 nan 0.000 0.478 41 K N -0.279 120.014 120.400 -0.178 0.000 2.155 41 K HA -0.009 4.312 4.320 0.002 0.000 0.203 41 K C 2.118 178.551 176.600 -0.279 0.000 1.052 41 K CA 0.382 56.550 56.287 -0.200 0.000 0.948 41 K CB 0.245 32.631 32.500 -0.190 0.000 0.728 41 K HN 0.046 nan 8.250 nan 0.000 0.448 42 V N 1.907 121.552 119.914 -0.447 0.000 2.427 42 V HA -0.224 3.897 4.120 0.002 0.000 0.248 42 V C 2.022 177.967 176.094 -0.248 0.000 1.051 42 V CA 1.616 63.648 62.300 -0.447 0.000 1.048 42 V CB -0.313 31.082 31.823 -0.713 0.000 0.666 42 V HN 0.278 nan 8.190 nan 0.000 0.456 43 K N -0.039 120.243 120.400 -0.196 0.000 2.032 43 K HA -0.211 4.110 4.320 0.002 0.000 0.209 43 K C 1.878 178.422 176.600 -0.094 0.000 1.048 43 K CA 1.848 58.067 56.287 -0.114 0.000 0.927 43 K CB -0.340 32.111 32.500 -0.082 0.000 0.712 43 K HN 0.457 nan 8.250 nan 0.000 0.441 44 D N 0.876 121.216 120.400 -0.100 0.000 2.178 44 D HA -0.145 4.496 4.640 0.002 0.000 0.201 44 D C 1.786 178.040 176.300 -0.077 0.000 0.980 44 D CA 0.727 54.681 54.000 -0.077 0.000 0.842 44 D CB -0.132 40.624 40.800 -0.073 0.000 0.948 44 D HN 0.055 nan 8.370 nan 0.000 0.472 45 L N 0.633 121.793 121.223 -0.104 0.000 2.156 45 L HA -0.038 4.303 4.340 0.002 0.000 0.208 45 L C 1.990 178.814 176.870 -0.077 0.000 1.095 45 L CA 1.598 56.382 54.840 -0.093 0.000 0.770 45 L CB -0.813 41.172 42.059 -0.123 0.000 0.914 45 L HN -0.120 nan 8.230 nan 0.000 0.439 46 T N -0.328 114.178 114.554 -0.080 0.000 2.777 46 T HA -0.157 4.194 4.350 0.002 0.000 0.266 46 T C 1.853 176.527 174.700 -0.042 0.000 1.040 46 T CA 1.721 63.785 62.100 -0.059 0.000 1.141 46 T CB -0.089 68.748 68.868 -0.051 0.000 0.868 46 T HN 0.337 nan 8.240 nan 0.000 0.444 47 K N 1.027 121.403 120.400 -0.040 0.000 2.148 47 K HA 0.021 4.342 4.320 0.002 0.000 0.204 47 K C 2.678 179.260 176.600 -0.029 0.000 1.050 47 K CA 1.016 57.285 56.287 -0.030 0.000 0.942 47 K CB -0.189 32.294 32.500 -0.028 0.000 0.724 47 K HN 0.159 nan 8.250 nan 0.000 0.446 48 S N 0.964 116.643 115.700 -0.035 0.000 2.402 48 S HA -0.123 4.348 4.470 0.002 0.000 0.229 48 S C 1.686 176.269 174.600 -0.029 0.000 1.021 48 S CA 1.118 59.299 58.200 -0.031 0.000 0.974 48 S CB -0.024 63.154 63.200 -0.036 0.000 0.800 48 S HN 0.189 nan 8.310 nan 0.000 0.484 49 E N 0.623 120.803 120.200 -0.034 0.000 2.299 49 E HA 0.084 4.435 4.350 0.002 0.000 0.193 49 E C 1.883 178.467 176.600 -0.027 0.000 0.998 49 E CA 0.518 56.899 56.400 -0.032 0.000 0.851 49 E CB -0.259 29.416 29.700 -0.041 0.000 0.795 49 E HN 0.613 nan 8.360 nan 0.000 0.492 50 M N 0.608 120.194 119.600 -0.024 0.000 2.319 50 M HA -0.074 4.407 4.480 0.002 0.000 0.265 50 M C 1.437 177.729 176.300 -0.014 0.000 1.068 50 M CA 0.783 56.073 55.300 -0.017 0.000 1.118 50 M CB -0.017 32.575 32.600 -0.012 0.000 1.395 50 M HN -0.039 nan 8.290 nan 0.000 0.435 51 N N 0.742 119.432 118.700 -0.015 0.000 2.207 51 N HA 0.032 4.773 4.740 0.002 0.000 0.182 51 N C 1.622 177.124 175.510 -0.013 0.000 1.020 51 N CA 1.165 54.208 53.050 -0.013 0.000 0.858 51 N CB -0.201 38.277 38.487 -0.014 0.000 0.991 51 N HN 0.334 nan 8.380 nan 0.000 0.427 52 I N 0.257 120.818 120.570 -0.016 0.000 2.315 52 I HA -0.155 4.016 4.170 0.002 0.000 0.248 52 I C 0.503 176.612 176.117 -0.014 0.000 1.117 52 I CA 0.649 61.940 61.300 -0.015 0.000 1.404 52 I CB -0.089 37.900 38.000 -0.018 0.000 1.071 52 I HN 0.073 nan 8.210 nan 0.000 0.419 53 N N 0.752 119.443 118.700 -0.015 0.000 2.372 53 N HA 0.084 4.825 4.740 0.002 0.000 0.291 53 N C 0.567 176.071 175.510 -0.010 0.000 1.024 53 N CA -0.116 52.925 53.050 -0.014 0.000 0.873 53 N CB 1.449 39.925 38.487 -0.018 0.000 1.206 53 N HN 0.057 nan 8.380 nan 0.000 0.486 54 E N 0.501 120.696 120.200 -0.007 0.000 2.097 54 E HA -0.150 4.201 4.350 0.002 0.000 0.196 54 E C 0.300 176.899 176.600 -0.003 0.000 1.000 54 E CA 1.029 57.426 56.400 -0.005 0.000 0.804 54 E CB -0.120 29.578 29.700 -0.003 0.000 0.740 54 E HN 0.724 nan 8.360 nan 0.000 0.454 55 S N 0.466 116.164 115.700 -0.003 0.000 2.576 55 S HA 0.111 4.582 4.470 0.002 0.000 0.276 55 S C 0.744 175.345 174.600 0.001 0.000 1.339 55 S CA -0.040 58.160 58.200 0.000 0.000 1.039 55 S CB 1.334 64.533 63.200 -0.001 0.000 0.902 55 S HN 0.228 nan 8.310 nan 0.000 0.516 56 T N -1.738 112.822 114.554 0.010 0.000 3.182 56 T HA 0.241 4.592 4.350 0.002 0.000 0.277 56 T C 0.336 175.058 174.700 0.035 0.000 1.013 56 T CA -0.665 61.445 62.100 0.017 0.000 0.900 56 T CB -0.721 68.158 68.868 0.018 0.000 1.098 56 T HN 0.726 nan 8.240 nan 0.000 0.543 57 N N 0.590 119.310 118.700 0.034 0.000 2.441 57 N HA 0.043 4.784 4.740 0.002 0.000 0.251 57 N C 0.598 176.158 175.510 0.083 0.000 1.242 57 N CA -0.179 52.909 53.050 0.064 0.000 0.898 57 N CB 0.539 39.053 38.487 0.045 0.000 1.100 57 N HN 0.248 nan 8.380 nan 0.000 0.443 58 F N 3.166 123.115 119.950 -0.001 0.000 2.146 58 F HA -0.078 4.452 4.527 0.004 0.000 0.298 58 F C 2.148 177.949 175.800 0.001 0.000 1.096 58 F CA 1.317 59.316 58.000 -0.001 0.000 1.275 58 F CB -0.484 38.516 39.000 0.001 0.000 1.008 58 F HN 0.460 nan 8.300 nan 0.000 0.480 59 T N 0.437 114.892 114.554 -0.165 0.000 2.777 59 T HA -0.171 4.180 4.350 0.002 0.000 0.266 59 T C 1.817 176.383 174.700 -0.223 0.000 1.040 59 T CA 1.718 63.648 62.100 -0.283 0.000 1.141 59 T CB -0.272 68.597 68.868 0.003 0.000 0.868 59 T HN 0.408 nan 8.240 nan 0.000 0.444 60 Q N 0.060 119.792 119.800 -0.114 0.000 2.119 60 Q HA 0.027 4.368 4.340 0.002 0.000 0.201 60 Q C 2.159 178.095 176.000 -0.107 0.000 0.972 60 Q CA 0.877 56.629 55.803 -0.084 0.000 0.847 60 Q CB -0.088 28.626 28.738 -0.039 0.000 0.903 60 Q HN 0.405 nan 8.270 nan 0.000 0.433 61 I N 0.339 120.832 120.570 -0.129 0.000 2.617 61 I HA -0.147 4.024 4.170 0.002 0.000 0.256 61 I C 2.113 178.127 176.117 -0.172 0.000 1.167 61 I CA 0.661 61.889 61.300 -0.119 0.000 1.469 61 I CB -0.602 37.349 38.000 -0.081 0.000 1.098 61 I HN 0.252 nan 8.210 nan 0.000 0.436 62 L N 1.214 122.253 121.223 -0.306 0.000 2.093 62 L HA -0.155 4.186 4.340 0.002 0.000 0.208 62 L C 2.686 179.440 176.870 -0.193 0.000 1.085 62 L CA 1.887 56.526 54.840 -0.336 0.000 0.755 62 L CB -0.493 41.172 42.059 -0.657 0.000 0.904 62 L HN 0.272 nan 8.230 nan 0.000 0.435 63 S N -2.980 112.622 115.700 -0.163 0.000 2.406 63 S HA -0.192 4.279 4.470 0.002 0.000 0.228 63 S C 2.029 176.588 174.600 -0.068 0.000 1.020 63 S CA 1.421 59.563 58.200 -0.098 0.000 0.965 63 S CB -1.085 62.067 63.200 -0.080 0.000 0.798 63 S HN 0.561 nan 8.310 nan 0.000 0.488 64 T N 0.718 115.229 114.554 -0.071 0.000 2.896 64 T HA 0.105 4.456 4.350 0.002 0.000 0.263 64 T C 1.635 176.306 174.700 -0.048 0.000 1.050 64 T CA 1.136 63.205 62.100 -0.051 0.000 1.140 64 T CB -0.378 68.461 68.868 -0.048 0.000 0.877 64 T HN 0.250 nan 8.240 nan 0.000 0.457 65 V N 0.898 120.775 119.914 -0.061 0.000 2.599 65 V HA 0.070 4.191 4.120 0.002 0.000 0.245 65 V C 2.422 178.494 176.094 -0.036 0.000 1.046 65 V CA 1.797 64.063 62.300 -0.056 0.000 1.065 65 V CB -0.278 31.503 31.823 -0.071 0.000 0.703 65 V HN 0.572 nan 8.190 nan 0.000 0.464 66 E N 0.607 120.786 120.200 -0.034 0.000 2.028 66 E HA -0.171 4.180 4.350 0.002 0.000 0.191 66 E C -0.281 176.332 176.600 0.023 0.000 0.988 66 E CA 1.467 57.867 56.400 -0.000 0.000 0.799 66 E CB -0.781 28.911 29.700 -0.014 0.000 0.755 66 E HN 0.435 nan 8.360 nan 0.000 0.447 67 P HA -0.218 nan 4.420 nan 0.000 0.216 67 P C 0.946 178.263 177.300 0.029 0.000 1.153 67 P CA 1.684 64.794 63.100 0.016 0.000 0.858 67 P CB -0.063 31.639 31.700 0.002 0.000 0.789 68 K N -0.544 119.869 120.400 0.022 0.000 2.103 68 K HA -0.044 4.277 4.320 0.002 0.000 0.204 68 K C 1.992 178.633 176.600 0.067 0.000 1.052 68 K CA 1.174 57.479 56.287 0.031 0.000 0.945 68 K CB -0.485 32.020 32.500 0.009 0.000 0.722 68 K HN -0.047 nan 8.250 nan 0.000 0.443 69 A N 1.377 124.243 122.820 0.077 0.000 1.933 69 A HA -0.119 4.202 4.320 0.002 0.000 0.218 69 A C 2.044 179.798 177.584 0.283 0.000 1.175 69 A CA 1.134 53.273 52.037 0.169 0.000 0.628 69 A CB -0.524 18.553 19.000 0.128 0.000 0.814 69 A HN 0.298 nan 8.150 nan 0.000 0.444 70 L N -0.471 120.853 121.223 0.169 0.000 2.131 70 L HA -0.156 4.185 4.340 0.002 0.000 0.210 70 L C 2.419 179.346 176.870 0.094 0.000 1.092 70 L CA 1.120 56.033 54.840 0.121 0.000 0.759 70 L CB -0.503 41.598 42.059 0.069 0.000 0.903 70 L HN 0.379 nan 8.230 nan 0.000 0.435 71 E N -0.229 120.027 120.200 0.093 0.000 2.208 71 E HA -0.145 4.206 4.350 0.002 0.000 0.193 71 E C 2.169 178.827 176.600 0.097 0.000 0.988 71 E CA 1.012 57.454 56.400 0.070 0.000 0.828 71 E CB -0.074 29.659 29.700 0.054 0.000 0.763 71 E HN 0.576 nan 8.360 nan 0.000 0.478 72 M N 0.704 120.412 119.600 0.179 0.000 2.419 72 M HA -0.019 4.462 4.480 0.002 0.000 0.264 72 M C 0.654 177.105 176.300 0.251 0.000 1.082 72 M CA 0.212 55.661 55.300 0.248 0.000 1.119 72 M CB 0.242 33.049 32.600 0.345 0.000 1.398 72 M HN -0.224 nan 8.290 nan 0.000 0.453 73 V N 2.321 122.308 119.914 0.122 0.000 2.720 73 V HA -0.080 4.041 4.120 0.002 0.000 0.307 73 V C 0.890 176.929 176.094 -0.092 0.000 1.071 73 V CA -0.340 61.846 62.300 -0.190 0.000 1.199 73 V CB 0.057 31.687 31.823 -0.322 0.000 0.900 73 V HN 0.499 nan 8.190 nan 0.000 0.494 74 S N 3.427 119.061 115.700 -0.110 0.000 2.576 74 S HA 0.036 4.507 4.470 0.002 0.000 0.272 74 S C 0.773 175.338 174.600 -0.058 0.000 1.352 74 S CA -0.263 57.909 58.200 -0.046 0.000 1.021 74 S CB 0.614 63.792 63.200 -0.036 0.000 0.887 74 S HN 0.727 nan 8.310 nan 0.000 0.542 75 D N 1.599 121.980 120.400 -0.032 0.000 2.117 75 D HA -0.112 4.529 4.640 0.002 0.000 0.198 75 D C 2.353 178.629 176.300 -0.041 0.000 0.982 75 D CA 1.833 55.814 54.000 -0.032 0.000 0.828 75 D CB -0.787 40.003 40.800 -0.017 0.000 0.967 75 D HN 0.751 nan 8.370 nan 0.000 0.464 76 S N 0.323 116.000 115.700 -0.038 0.000 2.382 76 S HA -0.137 4.334 4.470 0.002 0.000 0.228 76 S C 2.091 176.656 174.600 -0.057 0.000 1.027 76 S CA 1.492 59.668 58.200 -0.039 0.000 0.991 76 S CB -0.764 62.418 63.200 -0.031 0.000 0.823 76 S HN 0.096 nan 8.310 nan 0.000 0.469 77 T N 2.181 116.687 114.554 -0.079 0.000 2.746 77 T HA 0.004 4.355 4.350 0.002 0.000 0.267 77 T C 2.044 176.678 174.700 -0.110 0.000 1.039 77 T CA 1.162 63.196 62.100 -0.109 0.000 1.142 77 T CB -0.238 68.529 68.868 -0.168 0.000 0.866 77 T HN 0.401 nan 8.240 nan 0.000 0.444 78 R N 0.752 121.191 120.500 -0.102 0.000 2.080 78 R HA -0.088 4.253 4.340 0.002 0.000 0.236 78 R C 2.527 178.786 176.300 -0.069 0.000 1.137 78 R CA 1.421 57.467 56.100 -0.089 0.000 0.943 78 R CB -0.370 29.887 30.300 -0.072 0.000 0.846 78 R HN 0.304 nan 8.270 nan 0.000 0.431 79 E N -0.215 119.952 120.200 -0.054 0.000 2.077 79 E HA -0.108 4.243 4.350 0.002 0.000 0.193 79 E C 1.973 178.547 176.600 -0.044 0.000 0.989 79 E CA 1.674 58.048 56.400 -0.042 0.000 0.800 79 E CB -0.232 29.449 29.700 -0.033 0.000 0.746 79 E HN 0.247 nan 8.360 nan 0.000 0.452 80 T N -0.336 114.189 114.554 -0.050 0.000 2.737 80 T HA -0.092 4.259 4.350 0.002 0.000 0.265 80 T C 1.942 176.608 174.700 -0.057 0.000 1.038 80 T CA 1.211 63.283 62.100 -0.048 0.000 1.144 80 T CB -0.290 68.549 68.868 -0.049 0.000 0.866 80 T HN -0.021 nan 8.240 nan 0.000 0.434 81 V N 1.402 121.271 119.914 -0.076 0.000 2.515 81 V HA -0.052 4.069 4.120 0.002 0.000 0.250 81 V C 2.375 178.420 176.094 -0.081 0.000 1.058 81 V CA 1.270 63.514 62.300 -0.093 0.000 1.064 81 V CB -0.603 31.147 31.823 -0.121 0.000 0.675 81 V HN 0.427 nan 8.190 nan 0.000 0.461 82 L N -0.029 121.155 121.223 -0.065 0.000 2.156 82 L HA -0.144 4.197 4.340 0.002 0.000 0.208 82 L C 2.520 179.373 176.870 -0.029 0.000 1.095 82 L CA 1.618 56.430 54.840 -0.047 0.000 0.770 82 L CB -0.550 41.485 42.059 -0.039 0.000 0.914 82 L HN 0.324 nan 8.230 nan 0.000 0.439 83 K N 0.367 120.750 120.400 -0.029 0.000 2.057 83 K HA -0.252 4.069 4.320 0.002 0.000 0.206 83 K C 2.159 178.753 176.600 -0.010 0.000 1.050 83 K CA 1.571 57.847 56.287 -0.017 0.000 0.935 83 K CB -0.041 32.448 32.500 -0.020 0.000 0.715 83 K HN 0.243 nan 8.250 nan 0.000 0.439 84 Q N 0.513 120.299 119.800 -0.024 0.000 2.119 84 Q HA -0.063 4.278 4.340 0.002 0.000 0.201 84 Q C 1.988 177.989 176.000 0.002 0.000 0.972 84 Q CA 1.268 57.060 55.803 -0.018 0.000 0.847 84 Q CB 0.034 28.743 28.738 -0.048 0.000 0.903 84 Q HN 0.426 nan 8.270 nan 0.000 0.433 85 I N -0.021 120.534 120.570 -0.024 0.000 2.493 85 I HA -0.225 3.946 4.170 0.002 0.000 0.254 85 I C 2.320 178.492 176.117 0.092 0.000 1.160 85 I CA 0.786 62.087 61.300 0.002 0.000 1.445 85 I CB -0.140 37.829 38.000 -0.050 0.000 1.086 85 I HN 0.172 nan 8.210 nan 0.000 0.433 86 R N 0.658 121.187 120.500 0.049 0.000 2.090 86 R HA -0.109 4.232 4.340 0.002 0.000 0.228 86 R C 2.093 178.422 176.300 0.048 0.000 1.110 86 R CA 1.065 57.192 56.100 0.044 0.000 0.973 86 R CB -0.047 30.262 30.300 0.016 0.000 0.869 86 R HN 0.448 nan 8.270 nan 0.000 0.440 87 E N -0.000 120.232 120.200 0.054 0.000 2.051 87 E HA -0.224 4.127 4.350 0.002 0.000 0.192 87 E C 1.701 178.341 176.600 0.067 0.000 0.991 87 E CA 1.299 57.727 56.400 0.046 0.000 0.799 87 E CB -0.245 29.482 29.700 0.045 0.000 0.748 87 E HN 0.243 nan 8.360 nan 0.000 0.449 88 F N 1.665 121.597 119.950 -0.030 0.000 2.102 88 F HA -0.169 4.358 4.527 0.001 0.000 0.298 88 F C 1.987 177.776 175.800 -0.019 0.000 1.105 88 F CA 1.297 59.283 58.000 -0.023 0.000 1.239 88 F CB -0.123 38.860 39.000 -0.028 0.000 0.991 88 F HN -0.105 nan 8.300 nan 0.000 0.474 89 L N 0.148 121.421 121.223 0.084 0.000 2.083 89 L HA -0.201 4.140 4.340 0.002 0.000 0.209 89 L C 2.319 179.121 176.870 -0.113 0.000 1.083 89 L CA 1.695 56.520 54.840 -0.025 0.000 0.752 89 L CB -0.665 41.449 42.059 0.091 0.000 0.899 89 L HN 0.193 nan 8.230 nan 0.000 0.433 90 E N -0.422 119.735 120.200 -0.071 0.000 2.208 90 E HA -0.249 4.102 4.350 0.002 0.000 0.193 90 E C 1.950 178.484 176.600 -0.110 0.000 0.988 90 E CA 0.737 57.095 56.400 -0.070 0.000 0.828 90 E CB 0.032 29.710 29.700 -0.037 0.000 0.763 90 E HN 0.452 nan 8.360 nan 0.000 0.478 91 E N 1.242 121.345 120.200 -0.162 0.000 2.085 91 E HA -0.168 4.183 4.350 0.002 0.000 0.194 91 E C 1.169 177.648 176.600 -0.203 0.000 0.994 91 E CA 0.842 57.132 56.400 -0.183 0.000 0.801 91 E CB -0.024 29.531 29.700 -0.242 0.000 0.743 91 E HN 0.321 nan 8.360 nan 0.000 0.453 92 I N 0.000 120.414 120.570 -0.260 0.000 2.984 92 I HA 0.000 4.171 4.170 0.002 0.000 0.288 92 I CA 0.000 61.161 61.300 -0.232 0.000 1.566 92 I CB 0.000 37.814 38.000 -0.311 0.000 1.214 92 I HN 0.000 nan 8.210 nan 0.000 0.494