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 3hhn_1_B DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK MK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 175.953 176.300 -0.578 0.000 0.893 7 R CA 0.000 55.955 56.100 -0.241 0.000 0.921 7 R CB 0.000 30.207 30.300 -0.154 0.000 0.687 8 P HA 0.036 nan 4.420 nan 0.000 0.269 8 P C -1.047 175.849 177.300 -0.674 0.000 1.200 8 P CA 0.091 62.401 63.100 -1.317 0.000 0.779 8 P CB 0.322 31.690 31.700 -0.552 0.000 0.841 9 N N -0.612 117.870 118.700 -0.364 0.000 2.516 9 N HA 0.109 4.848 4.740 -0.002 0.000 0.268 9 N C 0.354 175.964 175.510 0.167 0.000 1.096 9 N CA -0.420 52.636 53.050 0.009 0.000 0.954 9 N CB 0.326 38.883 38.487 0.117 0.000 1.676 9 N HN 0.296 nan 8.380 nan 0.000 0.490 10 H N 0.384 119.534 119.070 0.133 0.000 2.394 10 H HA -0.046 4.508 4.556 -0.002 0.000 0.297 10 H C 0.116 175.593 175.328 0.248 0.000 1.113 10 H CA 1.851 58.008 56.048 0.181 0.000 1.277 10 H CB 0.181 30.017 29.762 0.124 0.000 1.370 10 H HN 0.362 nan 8.280 nan 0.000 0.506 11 T N 2.242 116.993 114.554 0.328 0.000 2.771 11 T HA 0.445 4.794 4.350 -0.002 0.000 0.281 11 T C 0.316 175.180 174.700 0.273 0.000 0.982 11 T CA -0.714 61.541 62.100 0.260 0.000 0.978 11 T CB 1.052 70.050 68.868 0.216 0.000 0.930 11 T HN 0.226 nan 8.240 nan 0.000 0.447 12 I N 0.955 121.630 120.570 0.174 0.000 2.437 12 I HA 0.628 4.797 4.170 -0.002 0.000 0.298 12 I C -0.875 175.252 176.117 0.016 0.000 0.984 12 I CA -1.279 60.063 61.300 0.070 0.000 1.214 12 I CB 1.152 39.104 38.000 -0.080 0.000 1.365 12 I HN 0.572 nan 8.210 nan 0.000 0.469 13 Y N 6.711 126.932 120.300 -0.131 0.000 2.328 13 Y HA 0.713 5.263 4.550 0.000 0.000 0.337 13 Y C -0.948 174.763 175.900 -0.316 0.000 1.008 13 Y CA -0.604 57.288 58.100 -0.347 0.000 1.129 13 Y CB 1.051 39.373 38.460 -0.231 0.000 1.185 13 Y HN 0.516 nan 8.280 nan 0.000 0.476 14 I N 7.425 127.386 120.570 -1.015 0.000 2.509 14 I HA 0.405 4.574 4.170 -0.002 0.000 0.293 14 I C -0.895 174.676 176.117 -0.911 0.000 1.020 14 I CA -0.868 59.990 61.300 -0.738 0.000 1.088 14 I CB 1.802 39.539 38.000 -0.438 0.000 1.267 14 I HN 0.751 nan 8.210 nan 0.000 0.430 15 N N 3.950 122.320 118.700 -0.550 0.000 3.343 15 N HA 0.289 5.028 4.740 -0.002 0.000 0.330 15 N C -0.204 175.237 175.510 -0.115 0.000 1.560 15 N CA -0.977 51.876 53.050 -0.328 0.000 0.752 15 N CB 0.751 39.108 38.487 -0.217 0.000 1.863 15 N HN 0.729 nan 8.380 nan 0.000 0.636 16 N N -1.331 117.344 118.700 -0.043 0.000 2.747 16 N HA -0.165 4.574 4.740 -0.002 0.000 0.249 16 N C -1.229 174.304 175.510 0.038 0.000 1.107 16 N CA 0.032 53.087 53.050 0.008 0.000 0.707 16 N CB -0.964 37.535 38.487 0.020 0.000 1.054 16 N HN 0.470 nan 8.380 nan 0.000 0.555 17 L N 0.810 122.050 121.223 0.028 0.000 2.375 17 L HA 0.219 4.559 4.340 -0.002 0.000 0.271 17 L C 1.095 178.001 176.870 0.061 0.000 1.107 17 L CA -0.695 54.200 54.840 0.091 0.000 0.806 17 L CB 0.671 42.777 42.059 0.079 0.000 1.146 17 L HN 0.162 nan 8.230 nan 0.000 0.447 18 N N 2.059 120.802 118.700 0.072 0.000 2.411 18 N HA -0.081 4.658 4.740 -0.002 0.000 0.282 18 N C 0.751 176.234 175.510 -0.044 0.000 1.322 18 N CA 0.427 53.479 53.050 0.003 0.000 0.943 18 N CB 0.440 38.915 38.487 -0.020 0.000 1.266 18 N HN 0.567 nan 8.380 nan 0.000 0.486 19 E N 1.355 121.541 120.200 -0.024 0.000 2.333 19 E HA -0.155 4.194 4.350 -0.002 0.000 0.198 19 E C 0.998 177.570 176.600 -0.047 0.000 1.007 19 E CA 0.556 56.939 56.400 -0.028 0.000 0.845 19 E CB 0.194 29.888 29.700 -0.010 0.000 0.766 19 E HN 0.348 nan 8.360 nan 0.000 0.507 20 K N 0.634 120.998 120.400 -0.060 0.000 2.486 20 K HA 0.011 4.330 4.320 -0.002 0.000 0.194 20 K C 0.568 177.106 176.600 -0.104 0.000 1.033 20 K CA 0.096 56.344 56.287 -0.064 0.000 1.004 20 K CB -0.195 32.276 32.500 -0.049 0.000 0.798 20 K HN 0.045 nan 8.250 nan 0.000 0.495 21 I N 3.012 123.482 120.570 -0.167 0.000 2.441 21 I HA 0.243 4.412 4.170 -0.002 0.000 0.287 21 I C 0.499 176.526 176.117 -0.149 0.000 1.049 21 I CA -0.632 60.516 61.300 -0.252 0.000 1.381 21 I CB 1.031 38.721 38.000 -0.517 0.000 1.409 21 I HN 0.061 nan 8.210 nan 0.000 0.523 22 K N 5.335 125.667 120.400 -0.115 0.000 2.414 22 K HA -0.029 4.290 4.320 -0.002 0.000 0.272 22 K C 1.082 177.656 176.600 -0.043 0.000 0.993 22 K CA -0.077 56.175 56.287 -0.059 0.000 0.964 22 K CB 0.888 33.367 32.500 -0.036 0.000 0.925 22 K HN 0.485 nan 8.250 nan 0.000 0.487 23 K N 1.772 122.161 120.400 -0.018 0.000 2.032 23 K HA -0.229 4.090 4.320 -0.002 0.000 0.209 23 K C 0.691 177.299 176.600 0.014 0.000 1.048 23 K CA 1.983 58.270 56.287 0.000 0.000 0.927 23 K CB 0.098 32.601 32.500 0.005 0.000 0.712 23 K HN 0.407 nan 8.250 nan 0.000 0.441 24 D N 0.842 121.249 120.400 0.012 0.000 2.087 24 D HA -0.181 4.458 4.640 -0.002 0.000 0.192 24 D C 1.979 178.306 176.300 0.046 0.000 0.993 24 D CA 1.322 55.337 54.000 0.024 0.000 0.828 24 D CB -0.337 40.474 40.800 0.018 0.000 0.968 24 D HN 0.285 nan 8.370 nan 0.000 0.448 25 E N 0.402 120.626 120.200 0.040 0.000 2.049 25 E HA -0.172 4.177 4.350 -0.002 0.000 0.198 25 E C 2.297 178.978 176.600 0.136 0.000 1.007 25 E CA 0.350 56.797 56.400 0.079 0.000 0.809 25 E CB -0.735 28.990 29.700 0.041 0.000 0.749 25 E HN 0.196 nan 8.360 nan 0.000 0.450 26 L N 1.785 123.053 121.223 0.075 0.000 2.043 26 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 26 L C 2.085 179.087 176.870 0.220 0.000 1.075 26 L CA 1.871 56.811 54.840 0.167 0.000 0.752 26 L CB -0.371 41.731 42.059 0.073 0.000 0.891 26 L HN -0.036 nan 8.230 nan 0.000 0.432 27 K N 0.308 120.787 120.400 0.131 0.000 1.991 27 K HA -0.234 4.085 4.320 -0.002 0.000 0.212 27 K C 2.032 178.725 176.600 0.155 0.000 1.049 27 K CA 2.243 58.596 56.287 0.110 0.000 0.932 27 K CB -0.425 32.110 32.500 0.057 0.000 0.717 27 K HN 0.597 nan 8.250 nan 0.000 0.441 28 K N 0.190 120.681 120.400 0.152 0.000 2.097 28 K HA 0.008 4.327 4.320 -0.002 0.000 0.205 28 K C 2.203 178.953 176.600 0.250 0.000 1.050 28 K CA 1.499 57.889 56.287 0.172 0.000 0.938 28 K CB -0.218 32.356 32.500 0.123 0.000 0.718 28 K HN -0.150 nan 8.250 nan 0.000 0.442 29 S N 1.620 117.507 115.700 0.312 0.000 2.368 29 S HA -0.037 4.432 4.470 -0.002 0.000 0.225 29 S C 1.935 176.795 174.600 0.434 0.000 1.030 29 S CA 1.132 59.585 58.200 0.422 0.000 0.999 29 S CB -0.322 63.259 63.200 0.635 0.000 0.844 29 S HN 0.218 nan 8.310 nan 0.000 0.459 30 L N 0.328 121.780 121.223 0.381 0.000 2.017 30 L HA -0.158 4.182 4.340 -0.002 0.000 0.208 30 L C 2.495 179.524 176.870 0.264 0.000 1.073 30 L CA 1.758 56.711 54.840 0.187 0.000 0.745 30 L CB -0.586 41.536 42.059 0.106 0.000 0.894 30 L HN 0.390 nan 8.230 nan 0.000 0.432 31 H N -0.151 119.006 119.070 0.146 0.000 2.421 31 H HA -0.143 4.411 4.556 -0.003 0.000 0.298 31 H C 2.067 177.474 175.328 0.133 0.000 1.087 31 H CA 1.411 57.532 56.048 0.122 0.000 1.330 31 H CB 0.155 29.960 29.762 0.071 0.000 1.388 31 H HN 0.319 nan 8.280 nan 0.000 0.526 32 A N 0.923 123.831 122.820 0.146 0.000 1.930 32 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 32 A C 2.387 179.955 177.584 -0.027 0.000 1.175 32 A CA 1.535 53.613 52.037 0.067 0.000 0.627 32 A CB -0.762 18.310 19.000 0.120 0.000 0.815 32 A HN 0.709 nan 8.150 nan 0.000 0.443 33 I N -6.220 114.302 120.570 -0.080 0.000 3.427 33 I HA 0.221 4.390 4.170 -0.002 0.000 0.288 33 I C 1.522 177.452 176.117 -0.312 0.000 1.249 33 I CA 0.750 61.881 61.300 -0.283 0.000 1.421 33 I CB -0.054 37.611 38.000 -0.558 0.000 1.086 33 I HN 0.071 nan 8.210 nan 0.000 0.448 34 F N 1.154 121.098 119.950 -0.011 0.000 2.717 34 F HA 0.246 4.773 4.527 -0.000 0.000 0.295 34 F C 2.511 178.476 175.800 0.274 0.000 1.117 34 F CA 0.301 58.401 58.000 0.167 0.000 1.361 34 F CB -0.047 38.978 39.000 0.041 0.000 1.112 34 F HN -0.069 nan 8.300 nan 0.000 0.594 35 S N 0.697 116.465 115.700 0.114 0.000 2.400 35 S HA -0.217 4.252 4.470 -0.002 0.000 0.232 35 S C 2.162 176.820 174.600 0.097 0.000 1.025 35 S CA 1.219 59.413 58.200 -0.009 0.000 0.993 35 S CB -0.421 62.623 63.200 -0.261 0.000 0.808 35 S HN 0.442 nan 8.310 nan 0.000 0.478 36 R N 0.163 120.689 120.500 0.044 0.000 2.357 36 R HA -0.006 4.333 4.340 -0.002 0.000 0.202 36 R C 0.660 176.803 176.300 -0.261 0.000 1.047 36 R CA 1.083 57.099 56.100 -0.141 0.000 1.034 36 R CB -0.566 29.566 30.300 -0.280 0.000 0.875 36 R HN 0.403 nan 8.270 nan 0.000 0.473 37 F N 0.313 120.288 119.950 0.041 0.000 2.721 37 F HA 0.388 4.913 4.527 -0.003 0.000 0.301 37 F C 1.343 177.133 175.800 -0.017 0.000 1.096 37 F CA 0.666 58.656 58.000 -0.016 0.000 1.308 37 F CB 1.160 40.120 39.000 -0.067 0.000 1.086 37 F HN 0.353 nan 8.300 nan 0.000 0.587 38 G N -0.380 108.564 108.800 0.241 0.000 2.325 38 G HA2 0.015 3.974 3.960 -0.002 0.000 0.285 38 G HA3 0.015 3.974 3.960 -0.002 0.000 0.285 38 G C -1.482 173.598 174.900 0.299 0.000 1.303 38 G CA -1.162 44.066 45.100 0.214 0.000 0.970 38 G HN -0.191 nan 8.290 nan 0.000 0.490 39 Q N -0.362 119.594 119.800 0.262 0.000 2.364 39 Q HA 0.459 4.798 4.340 -0.002 0.000 0.267 39 Q C -0.000 176.156 176.000 0.260 0.000 0.999 39 Q CA 0.412 56.350 55.803 0.225 0.000 0.886 39 Q CB 1.405 30.243 28.738 0.166 0.000 1.243 39 Q HN 0.494 nan 8.270 nan 0.000 0.415 40 I N 3.458 124.120 120.570 0.153 0.000 2.448 40 I HA 0.076 4.245 4.170 -0.002 0.000 0.281 40 I C 1.164 177.297 176.117 0.027 0.000 1.027 40 I CA -0.272 61.036 61.300 0.014 0.000 1.111 40 I CB 1.109 39.106 38.000 -0.004 0.000 1.236 40 I HN 0.468 nan 8.210 nan 0.000 0.452 41 L N 3.359 124.580 121.223 -0.002 0.000 1.994 41 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 41 L C 0.523 177.378 176.870 -0.025 0.000 1.071 41 L CA 1.572 56.411 54.840 -0.002 0.000 0.745 41 L CB -0.234 41.823 42.059 -0.003 0.000 0.892 41 L HN 0.641 nan 8.230 nan 0.000 0.431 42 D N -2.360 118.008 120.400 -0.053 0.000 2.671 42 D HA 0.410 5.049 4.640 -0.002 0.000 0.273 42 D C -1.566 174.690 176.300 -0.074 0.000 1.264 42 D CA -0.552 53.416 54.000 -0.053 0.000 0.788 42 D CB 2.130 42.907 40.800 -0.040 0.000 1.324 42 D HN -0.029 nan 8.370 nan 0.000 0.424 43 I N 2.296 122.837 120.570 -0.049 0.000 2.560 43 I HA 0.300 4.469 4.170 -0.002 0.000 0.283 43 I C -1.626 174.494 176.117 0.005 0.000 1.115 43 I CA -0.740 60.532 61.300 -0.046 0.000 1.066 43 I CB 0.603 38.565 38.000 -0.064 0.000 1.221 43 I HN 0.210 nan 8.210 nan 0.000 0.450 44 L N 7.917 129.174 121.223 0.056 0.000 2.331 44 L HA 0.528 4.867 4.340 -0.002 0.000 0.278 44 L C -0.158 176.788 176.870 0.127 0.000 1.106 44 L CA -0.503 54.389 54.840 0.087 0.000 0.824 44 L CB 1.032 43.144 42.059 0.088 0.000 1.142 44 L HN 0.338 nan 8.230 nan 0.000 0.443 45 V N 2.227 122.192 119.914 0.084 0.000 2.612 45 V HA 0.456 4.575 4.120 -0.002 0.000 0.301 45 V C -0.175 175.956 176.094 0.062 0.000 1.059 45 V CA -0.441 61.903 62.300 0.072 0.000 0.886 45 V CB 2.091 33.938 31.823 0.041 0.000 1.007 45 V HN 0.887 nan 8.190 nan 0.000 0.426 46 S N 4.311 120.056 115.700 0.074 0.000 2.536 46 S HA 0.616 5.085 4.470 -0.002 0.000 0.298 46 S C 0.165 174.790 174.600 0.043 0.000 1.083 46 S CA -0.793 57.441 58.200 0.056 0.000 0.995 46 S CB 1.748 64.988 63.200 0.067 0.000 1.058 46 S HN 0.691 nan 8.310 nan 0.000 0.488 47 R N 2.131 122.648 120.500 0.029 0.000 2.633 47 R HA 0.268 4.607 4.340 -0.002 0.000 0.348 47 R C 0.213 176.526 176.300 0.022 0.000 1.100 47 R CA -0.215 55.897 56.100 0.020 0.000 1.068 47 R CB 0.271 30.575 30.300 0.008 0.000 1.351 47 R HN 0.512 nan 8.270 nan 0.000 0.575 48 S N 1.250 116.968 115.700 0.031 0.000 2.611 48 S HA -0.057 4.412 4.470 -0.002 0.000 0.252 48 S C 1.346 175.964 174.600 0.029 0.000 1.369 48 S CA -0.375 57.842 58.200 0.029 0.000 0.975 48 S CB 0.518 63.740 63.200 0.036 0.000 0.937 48 S HN 0.251 nan 8.310 nan 0.000 0.584 49 L N 0.513 121.752 121.223 0.026 0.000 2.291 49 L HA 0.141 4.480 4.340 -0.002 0.000 0.214 49 L C 1.748 178.638 176.870 0.034 0.000 1.120 49 L CA 1.745 56.600 54.840 0.025 0.000 0.799 49 L CB -0.361 41.710 42.059 0.020 0.000 0.925 49 L HN 0.537 nan 8.230 nan 0.000 0.446 50 K N -1.959 118.466 120.400 0.043 0.000 2.370 50 K HA 0.172 4.491 4.320 -0.002 0.000 0.194 50 K C 1.182 177.831 176.600 0.081 0.000 1.070 50 K CA 0.099 56.420 56.287 0.055 0.000 0.998 50 K CB 0.398 32.929 32.500 0.051 0.000 0.911 50 K HN 0.236 nan 8.250 nan 0.000 0.533 51 M N 1.264 120.913 119.600 0.081 0.000 2.313 51 M HA 0.106 4.585 4.480 -0.002 0.000 0.273 51 M C 0.055 176.402 176.300 0.078 0.000 1.049 51 M CA 0.100 55.468 55.300 0.112 0.000 1.004 51 M CB 0.378 33.054 32.600 0.127 0.000 1.461 51 M HN -0.000 nan 8.290 nan 0.000 0.514 52 R N -0.281 120.249 120.500 0.050 0.000 2.774 52 R HA 0.468 4.808 4.340 -0.002 0.000 0.269 52 R C 1.098 177.407 176.300 0.014 0.000 1.068 52 R CA 0.581 56.697 56.100 0.027 0.000 1.180 52 R CB -0.355 29.956 30.300 0.018 0.000 1.077 52 R HN 0.253 nan 8.270 nan 0.000 0.513 53 G N -0.070 108.728 108.800 -0.003 0.000 2.180 53 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.263 53 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.263 53 G C -0.348 174.513 174.900 -0.066 0.000 0.989 53 G CA 0.882 45.973 45.100 -0.015 0.000 0.692 53 G HN 0.664 nan 8.290 nan 0.000 0.526 54 Q N -1.190 118.558 119.800 -0.088 0.000 2.484 54 Q HA 0.821 5.160 4.340 -0.002 0.000 0.285 54 Q C -0.372 175.487 176.000 -0.235 0.000 1.097 54 Q CA -0.345 55.315 55.803 -0.239 0.000 0.802 54 Q CB 2.474 31.116 28.738 -0.159 0.000 1.444 54 Q HN 1.138 nan 8.270 nan 0.000 0.429 55 A N 1.023 123.569 122.820 -0.457 0.000 2.566 55 A HA 0.726 5.045 4.320 -0.002 0.000 0.297 55 A C -1.969 175.306 177.584 -0.516 0.000 1.059 55 A CA -0.574 51.276 52.037 -0.311 0.000 0.691 55 A CB 0.949 19.830 19.000 -0.198 0.000 1.282 55 A HN 0.542 nan 8.150 nan 0.000 0.401 56 F N 1.426 121.316 119.950 -0.100 0.000 2.426 56 F HA 0.547 5.073 4.527 -0.001 0.000 0.348 56 F C 0.104 175.806 175.800 -0.163 0.000 1.124 56 F CA -0.596 57.353 58.000 -0.085 0.000 1.008 56 F CB 2.249 41.247 39.000 -0.002 0.000 1.139 56 F HN 0.302 nan 8.300 nan 0.000 0.452 57 V N 5.438 125.280 119.914 -0.121 0.000 2.398 57 V HA 0.407 4.526 4.120 -0.002 0.000 0.286 57 V C 0.047 175.959 176.094 -0.302 0.000 1.026 57 V CA -0.704 61.399 62.300 -0.329 0.000 0.868 57 V CB 1.648 33.067 31.823 -0.674 0.000 0.982 57 V HN 0.528 nan 8.190 nan 0.000 0.443 58 I N 5.537 125.924 120.570 -0.306 0.000 2.330 58 I HA 0.441 4.610 4.170 -0.002 0.000 0.289 58 I C -0.643 175.312 176.117 -0.270 0.000 1.001 58 I CA -0.126 61.076 61.300 -0.164 0.000 1.193 58 I CB 0.976 38.944 38.000 -0.053 0.000 1.345 58 I HN 0.402 nan 8.210 nan 0.000 0.461 59 F N 4.803 124.802 119.950 0.081 0.000 2.403 59 F HA 0.336 4.861 4.527 -0.002 0.000 0.326 59 F C 1.475 177.371 175.800 0.161 0.000 1.081 59 F CA -0.567 57.494 58.000 0.102 0.000 1.041 59 F CB 1.136 40.187 39.000 0.085 0.000 1.234 59 F HN 0.396 nan 8.300 nan 0.000 0.503 60 K N -0.045 120.557 120.400 0.337 0.000 2.305 60 K HA 0.028 4.347 4.320 -0.002 0.000 0.199 60 K C -0.153 176.649 176.600 0.337 0.000 1.047 60 K CA 0.883 57.326 56.287 0.259 0.000 0.976 60 K CB 0.285 32.885 32.500 0.166 0.000 0.765 60 K HN 0.483 nan 8.250 nan 0.000 0.474 61 E N 0.468 120.842 120.200 0.290 0.000 2.195 61 E HA 0.071 4.420 4.350 -0.002 0.000 0.271 61 E C 0.892 177.494 176.600 0.003 0.000 0.923 61 E CA -0.286 56.206 56.400 0.153 0.000 0.790 61 E CB 2.191 31.942 29.700 0.084 0.000 1.155 61 E HN -0.182 nan 8.360 nan 0.000 0.402 62 V N 1.524 121.306 119.914 -0.219 0.000 2.427 62 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 62 V C 2.253 178.262 176.094 -0.142 0.000 1.051 62 V CA 2.208 64.304 62.300 -0.340 0.000 1.048 62 V CB -0.749 30.835 31.823 -0.398 0.000 0.666 62 V HN 0.685 nan 8.190 nan 0.000 0.456 63 S N 0.152 115.795 115.700 -0.095 0.000 2.382 63 S HA -0.199 4.270 4.470 -0.002 0.000 0.228 63 S C 2.072 176.614 174.600 -0.097 0.000 1.027 63 S CA 1.591 59.753 58.200 -0.062 0.000 0.991 63 S CB -0.640 62.539 63.200 -0.035 0.000 0.823 63 S HN 0.499 nan 8.310 nan 0.000 0.469 64 S N 2.666 118.279 115.700 -0.143 0.000 2.365 64 S HA -0.047 4.422 4.470 -0.002 0.000 0.225 64 S C 2.366 176.570 174.600 -0.660 0.000 1.039 64 S CA 1.285 59.297 58.200 -0.313 0.000 1.033 64 S CB -0.973 62.054 63.200 -0.289 0.000 0.887 64 S HN 0.810 nan 8.310 nan 0.000 0.447 65 A N 1.180 123.656 122.820 -0.574 0.000 1.902 65 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 65 A C 2.353 179.804 177.584 -0.222 0.000 1.181 65 A CA 2.095 53.873 52.037 -0.433 0.000 0.623 65 A CB -1.373 17.670 19.000 0.072 0.000 0.818 65 A HN 0.487 nan 8.150 nan 0.000 0.443 66 T N -0.131 114.392 114.554 -0.052 0.000 2.708 66 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 66 T C 1.892 176.558 174.700 -0.056 0.000 1.037 66 T CA 1.523 63.642 62.100 0.032 0.000 1.146 66 T CB -0.505 68.419 68.868 0.095 0.000 0.865 66 T HN 0.705 nan 8.240 nan 0.000 0.435 67 N N 0.433 119.103 118.700 -0.050 0.000 2.223 67 N HA -0.103 4.636 4.740 -0.002 0.000 0.185 67 N C 1.954 177.468 175.510 0.008 0.000 1.016 67 N CA 0.859 53.944 53.050 0.058 0.000 0.863 67 N CB -0.104 38.476 38.487 0.154 0.000 0.983 67 N HN 0.390 nan 8.380 nan 0.000 0.429 68 A N 0.843 123.432 122.820 -0.386 0.000 1.898 68 A HA -0.043 4.276 4.320 -0.002 0.000 0.214 68 A C 2.013 179.333 177.584 -0.439 0.000 1.183 68 A CA 0.509 51.952 52.037 -0.991 0.000 0.622 68 A CB -0.573 17.887 19.000 -0.901 0.000 0.824 68 A HN 0.356 nan 8.150 nan 0.000 0.444 69 L N 0.123 121.170 121.223 -0.294 0.000 2.131 69 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 69 L C 2.301 179.083 176.870 -0.147 0.000 1.092 69 L CA 2.489 57.186 54.840 -0.238 0.000 0.759 69 L CB -0.532 41.289 42.059 -0.396 0.000 0.903 69 L HN 0.478 nan 8.230 nan 0.000 0.435 70 R N -0.613 119.826 120.500 -0.101 0.000 2.052 70 R HA -0.062 4.277 4.340 -0.002 0.000 0.226 70 R C 2.127 178.437 176.300 0.017 0.000 1.145 70 R CA 1.392 57.476 56.100 -0.026 0.000 0.952 70 R CB -0.374 29.930 30.300 0.008 0.000 0.847 70 R HN 0.586 nan 8.270 nan 0.000 0.431 71 S N -0.541 115.197 115.700 0.063 0.000 2.603 71 S HA 0.069 4.538 4.470 -0.002 0.000 0.220 71 S C 1.587 176.261 174.600 0.125 0.000 0.967 71 S CA 0.221 58.500 58.200 0.133 0.000 0.920 71 S CB 0.482 63.834 63.200 0.253 0.000 0.773 71 S HN 0.258 nan 8.310 nan 0.000 0.529 72 M N 0.410 120.022 119.600 0.020 0.000 2.379 72 M HA 0.340 4.819 4.480 -0.002 0.000 0.265 72 M C 0.558 176.898 176.300 0.067 0.000 1.095 72 M CA 0.147 55.442 55.300 -0.008 0.000 1.075 72 M CB -0.722 31.728 32.600 -0.251 0.000 1.443 72 M HN 0.379 nan 8.290 nan 0.000 0.519 73 Q N 1.234 121.055 119.800 0.035 0.000 2.269 73 Q HA 0.256 4.595 4.340 -0.002 0.000 0.300 73 Q C 1.133 177.177 176.000 0.075 0.000 1.070 73 Q CA 1.947 57.772 55.803 0.037 0.000 0.957 73 Q CB 0.026 28.768 28.738 0.006 0.000 1.131 73 Q HN 0.634 nan 8.270 nan 0.000 0.377 74 G N 3.520 112.370 108.800 0.083 0.000 2.225 74 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.254 74 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.254 74 G C 0.003 174.969 174.900 0.110 0.000 0.988 74 G CA -0.111 45.035 45.100 0.077 0.000 0.625 74 G HN 0.729 nan 8.290 nan 0.000 0.527 75 F N 3.352 123.307 119.950 0.008 0.000 2.604 75 F HA 0.382 4.906 4.527 -0.005 0.000 0.390 75 F C -1.476 174.363 175.800 0.065 0.000 1.053 75 F CA -0.537 57.473 58.000 0.017 0.000 1.256 75 F CB 0.724 39.711 39.000 -0.023 0.000 0.996 75 F HN -0.012 nan 8.300 nan 0.000 0.564 76 P HA 0.005 nan 4.420 nan 0.000 0.256 76 P C -0.978 176.365 177.300 0.072 0.000 1.688 76 P CA 0.228 63.236 63.100 -0.154 0.000 1.162 76 P CB -0.517 31.001 31.700 -0.304 0.000 1.870 77 F N 3.287 123.347 119.950 0.184 0.000 2.404 77 F HA 0.254 4.784 4.527 0.005 0.000 0.358 77 F C 0.475 176.413 175.800 0.231 0.000 1.120 77 F CA -0.581 57.574 58.000 0.258 0.000 1.144 77 F CB -0.144 39.041 39.000 0.308 0.000 1.133 77 F HN 0.257 nan 8.300 nan 0.000 0.495 78 Y N 4.989 125.067 120.300 -0.370 0.000 3.305 78 Y HA -0.322 4.226 4.550 -0.003 0.000 0.212 78 Y C 0.637 176.468 175.900 -0.115 0.000 1.248 78 Y CA 0.986 58.906 58.100 -0.300 0.000 1.359 78 Y CB -1.538 36.688 38.460 -0.390 0.000 1.407 78 Y HN 0.711 nan 8.280 nan 0.000 0.572 79 D N -1.193 119.212 120.400 0.009 0.000 2.907 79 D HA -0.197 4.442 4.640 -0.002 0.000 0.226 79 D C -0.037 176.289 176.300 0.043 0.000 1.141 79 D CA 1.365 55.372 54.000 0.011 0.000 0.779 79 D CB -0.729 40.077 40.800 0.011 0.000 1.095 79 D HN 0.593 nan 8.370 nan 0.000 0.430 80 K N -0.250 120.200 120.400 0.082 0.000 2.565 80 K HA 0.327 4.646 4.320 -0.002 0.000 0.251 80 K C -2.898 173.777 176.600 0.124 0.000 0.956 80 K CA -1.643 54.701 56.287 0.094 0.000 0.809 80 K CB 2.875 35.442 32.500 0.111 0.000 1.267 80 K HN -0.280 nan 8.250 nan 0.000 0.438 81 P HA 0.044 nan 4.420 nan 0.000 0.266 81 P C -0.345 177.017 177.300 0.105 0.000 1.215 81 P CA 0.352 63.501 63.100 0.081 0.000 0.763 81 P CB 0.410 32.136 31.700 0.043 0.000 0.806 82 M N 3.923 123.609 119.600 0.144 0.000 2.248 82 M HA 0.103 4.582 4.480 -0.002 0.000 0.337 82 M C 0.967 177.294 176.300 0.044 0.000 1.121 82 M CA 0.761 56.123 55.300 0.103 0.000 1.155 82 M CB 0.496 33.171 32.600 0.124 0.000 1.514 82 M HN 0.126 nan 8.290 nan 0.000 0.452 83 R N 4.231 124.727 120.500 -0.007 0.000 2.443 83 R HA 0.469 4.808 4.340 -0.002 0.000 0.287 83 R C -1.251 175.013 176.300 -0.060 0.000 1.425 83 R CA -0.274 55.815 56.100 -0.017 0.000 1.300 83 R CB -0.050 30.247 30.300 -0.004 0.000 1.129 83 R HN 0.674 nan 8.270 nan 0.000 0.577 84 I N 2.217 122.752 120.570 -0.059 0.000 2.395 84 I HA 0.231 4.400 4.170 -0.002 0.000 0.289 84 I C 0.433 176.492 176.117 -0.096 0.000 1.023 84 I CA -0.294 60.943 61.300 -0.106 0.000 1.350 84 I CB 0.917 38.849 38.000 -0.113 0.000 1.409 84 I HN 0.243 nan 8.210 nan 0.000 0.507 85 Q N 3.728 123.489 119.800 -0.065 0.000 2.605 85 Q HA 0.483 4.822 4.340 -0.002 0.000 0.296 85 Q C -1.581 174.378 176.000 -0.068 0.000 1.056 85 Q CA -0.990 54.785 55.803 -0.048 0.000 0.778 85 Q CB 2.203 31.004 28.738 0.105 0.000 1.497 85 Q HN 0.361 nan 8.270 nan 0.000 0.443 86 Y N 0.586 120.931 120.300 0.074 0.000 2.309 86 Y HA 0.381 4.930 4.550 -0.001 0.000 0.327 86 Y C 0.443 176.409 175.900 0.111 0.000 1.172 86 Y CA -0.366 57.782 58.100 0.079 0.000 1.280 86 Y CB 0.788 39.276 38.460 0.047 0.000 1.234 86 Y HN 0.633 nan 8.280 nan 0.000 0.512 87 A N 2.471 125.491 122.820 0.333 0.000 2.477 87 A HA 0.429 4.748 4.320 -0.002 0.000 0.246 87 A C 1.353 179.041 177.584 0.173 0.000 1.078 87 A CA 0.040 52.245 52.037 0.281 0.000 0.770 87 A CB -0.010 19.183 19.000 0.321 0.000 1.011 87 A HN 0.966 nan 8.150 nan 0.000 0.494 88 K N 1.132 121.593 120.400 0.102 0.000 2.365 88 K HA 0.190 4.509 4.320 -0.002 0.000 0.199 88 K C 0.838 177.459 176.600 0.035 0.000 1.045 88 K CA 1.806 58.123 56.287 0.050 0.000 0.962 88 K CB -0.783 31.722 32.500 0.008 0.000 0.759 88 K HN 1.490 nan 8.250 nan 0.000 0.469 89 T N -2.102 112.476 114.554 0.039 0.000 2.900 89 T HA 0.446 4.795 4.350 -0.002 0.000 0.303 89 T C -1.472 173.243 174.700 0.024 0.000 1.142 89 T CA -0.939 61.171 62.100 0.016 0.000 1.007 89 T CB 1.700 70.561 68.868 -0.013 0.000 1.156 89 T HN 0.113 nan 8.240 nan 0.000 0.490 90 D N 1.767 122.178 120.400 0.018 0.000 2.399 90 D HA 0.315 4.954 4.640 -0.002 0.000 0.241 90 D C 0.352 176.639 176.300 -0.021 0.000 1.133 90 D CA 0.175 54.187 54.000 0.020 0.000 0.890 90 D CB 1.009 41.817 40.800 0.013 0.000 1.201 90 D HN 0.542 nan 8.370 nan 0.000 0.432 91 S N 0.894 116.578 115.700 -0.026 0.000 2.617 91 S HA 0.037 4.506 4.470 -0.002 0.000 0.269 91 S C 0.903 175.462 174.600 -0.067 0.000 1.292 91 S CA -0.794 57.367 58.200 -0.066 0.000 1.010 91 S CB 0.996 64.162 63.200 -0.058 0.000 0.944 91 S HN 0.325 nan 8.310 nan 0.000 0.536 92 D N 1.254 121.609 120.400 -0.075 0.000 2.123 92 D HA -0.100 4.540 4.640 -0.002 0.000 0.196 92 D C 1.795 178.061 176.300 -0.058 0.000 0.992 92 D CA 0.977 54.940 54.000 -0.063 0.000 0.833 92 D CB -0.115 40.648 40.800 -0.062 0.000 0.954 92 D HN 0.336 nan 8.370 nan 0.000 0.455 93 I N 0.657 121.191 120.570 -0.060 0.000 2.423 93 I HA -0.192 3.977 4.170 -0.002 0.000 0.254 93 I C 2.245 178.320 176.117 -0.069 0.000 1.151 93 I CA 0.938 62.205 61.300 -0.056 0.000 1.421 93 I CB -0.570 37.399 38.000 -0.051 0.000 1.079 93 I HN 0.075 nan 8.210 nan 0.000 0.431 94 I N 0.029 120.546 120.570 -0.088 0.000 2.628 94 I HA -0.037 4.132 4.170 -0.002 0.000 0.255 94 I C 2.661 178.717 176.117 -0.101 0.000 1.119 94 I CA 0.732 61.953 61.300 -0.132 0.000 1.448 94 I CB -0.401 37.475 38.000 -0.208 0.000 1.133 94 I HN 0.005 nan 8.210 nan 0.000 0.438 95 A N 1.308 124.085 122.820 -0.072 0.000 1.908 95 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 95 A C 2.149 179.706 177.584 -0.045 0.000 1.181 95 A CA 2.206 54.212 52.037 -0.051 0.000 0.627 95 A CB -0.843 18.132 19.000 -0.042 0.000 0.818 95 A HN 0.364 nan 8.150 nan 0.000 0.445 96 K N -0.864 119.508 120.400 -0.045 0.000 3.041 96 K HA 0.652 4.971 4.320 -0.002 0.000 0.243 96 K C 0.689 177.266 176.600 -0.038 0.000 1.167 96 K CA 0.577 56.841 56.287 -0.037 0.000 1.235 96 K CB -0.686 31.794 32.500 -0.034 0.000 1.205 96 K HN 0.699 nan 8.250 nan 0.000 0.448 97 M N -1.908 117.665 119.600 -0.045 0.000 1.869 97 M HA 0.244 4.723 4.480 -0.002 0.000 0.287 97 M C 0.318 176.595 176.300 -0.039 0.000 1.017 97 M CA 0.766 56.039 55.300 -0.044 0.000 1.077 97 M CB 1.254 33.818 32.600 -0.060 0.000 1.989 97 M HN 0.266 nan 8.290 nan 0.000 0.694 98 K N 0.000 120.374 120.400 -0.044 0.000 2.780 98 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 98 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 98 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543