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 3kua_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQFTLYKNKD KSSAKTYPYF VDVQSDLLDN LNTRLVIPLT PIELLXXKAP DATA SEQUENCE SHLCPTIHID EGDFIMLTQQ MTSVPVKILS EPVNELSTFR NEIIAAIDFL DATA SEQUENCE ITG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.642 174.600 0.070 0.000 1.055 2 S CA 0.000 58.270 58.200 0.117 0.000 1.107 2 S CB 0.000 63.268 63.200 0.114 0.000 0.593 3 Q N 2.116 121.884 119.800 -0.053 0.000 2.300 3 Q HA 0.370 4.710 4.340 -0.001 0.000 0.280 3 Q C -0.137 175.745 176.000 -0.196 0.000 1.033 3 Q CA 0.834 56.476 55.803 -0.269 0.000 0.903 3 Q CB -0.100 28.350 28.738 -0.480 0.000 1.195 3 Q HN 0.772 nan 8.270 nan 0.000 0.386 4 F N -0.221 119.784 119.950 0.093 0.000 2.748 4 F HA -0.309 4.218 4.527 -0.000 0.000 0.370 4 F C 0.535 176.360 175.800 0.041 0.000 0.620 4 F CA 0.369 58.413 58.000 0.073 0.000 1.233 4 F CB -1.628 37.412 39.000 0.067 0.000 1.708 4 F HN 0.449 nan 8.300 nan 0.000 0.298 5 T N 3.423 118.072 114.554 0.159 0.000 2.901 5 T HA 0.356 4.705 4.350 -0.001 0.000 0.301 5 T C 0.172 174.812 174.700 -0.100 0.000 1.012 5 T CA -0.200 61.884 62.100 -0.028 0.000 1.135 5 T CB 1.473 70.264 68.868 -0.128 0.000 0.936 5 T HN 0.136 nan 8.240 nan 0.000 0.539 6 L N 3.971 125.016 121.223 -0.296 0.000 2.289 6 L HA 0.496 4.836 4.340 -0.001 0.000 0.285 6 L C -1.332 175.195 176.870 -0.572 0.000 1.049 6 L CA -0.649 54.012 54.840 -0.298 0.000 0.804 6 L CB 0.818 42.710 42.059 -0.278 0.000 1.195 6 L HN 0.706 nan 8.230 nan 0.000 0.428 7 Y N 3.086 123.118 120.300 -0.447 0.000 2.425 7 Y HA 0.315 4.865 4.550 -0.000 0.000 0.344 7 Y C 0.036 175.598 175.900 -0.563 0.000 0.969 7 Y CA -0.757 56.985 58.100 -0.597 0.000 1.052 7 Y CB 1.869 39.701 38.460 -1.047 0.000 1.215 7 Y HN 0.449 nan 8.280 nan 0.000 0.451 8 K N 2.389 122.727 120.400 -0.102 0.000 2.322 8 K HA 0.114 4.433 4.320 -0.001 0.000 0.283 8 K C -0.214 176.359 176.600 -0.045 0.000 1.042 8 K CA -0.414 55.818 56.287 -0.092 0.000 0.958 8 K CB 0.465 32.948 32.500 -0.028 0.000 0.984 8 K HN 0.668 nan 8.250 nan 0.000 0.473 9 N N 2.848 121.538 118.700 -0.016 0.000 2.399 9 N HA -0.013 4.727 4.740 -0.001 0.000 0.259 9 N C -0.165 175.411 175.510 0.111 0.000 1.160 9 N CA 0.128 53.315 53.050 0.229 0.000 0.946 9 N CB 1.069 39.681 38.487 0.209 0.000 1.156 9 N HN 0.363 nan 8.380 nan 0.000 0.489 10 K N 1.613 122.100 120.400 0.145 0.000 2.487 10 K HA 0.010 4.330 4.320 -0.001 0.000 0.192 10 K C -0.114 176.519 176.600 0.054 0.000 1.027 10 K CA 0.088 56.422 56.287 0.078 0.000 1.054 10 K CB -0.408 32.142 32.500 0.083 0.000 0.824 10 K HN 0.600 nan 8.250 nan 0.000 0.510 11 D N 0.809 121.245 120.400 0.060 0.000 2.365 11 D HA 0.207 4.847 4.640 -0.001 0.000 0.237 11 D C 1.298 177.616 176.300 0.030 0.000 1.190 11 D CA 0.127 54.150 54.000 0.039 0.000 0.867 11 D CB 1.277 42.099 40.800 0.037 0.000 1.050 11 D HN 0.166 nan 8.370 nan 0.000 0.491 12 K N 2.612 123.023 120.400 0.018 0.000 2.089 12 K HA -0.242 4.077 4.320 -0.001 0.000 0.210 12 K C 2.046 178.651 176.600 0.008 0.000 1.048 12 K CA 2.135 58.427 56.287 0.009 0.000 0.926 12 K CB -1.062 nan 32.500 nan 0.000 0.714 12 K HN 0.495 nan 8.250 nan 0.000 0.448 13 S N 1.012 116.719 115.700 0.012 0.000 2.369 13 S HA -0.200 4.270 4.470 -0.001 0.000 0.225 13 S C 2.209 176.816 174.600 0.011 0.000 1.043 13 S CA 2.781 60.986 58.200 0.010 0.000 1.074 13 S CB -0.556 62.652 63.200 0.014 0.000 0.962 13 S HN 0.972 nan 8.310 nan 0.000 0.433 14 S N 0.438 116.159 115.700 0.035 0.000 2.575 14 S HA 0.547 5.017 4.470 -0.001 0.000 0.215 14 S C 1.702 176.335 174.600 0.055 0.000 0.966 14 S CA 0.431 58.667 58.200 0.061 0.000 0.911 14 S CB 0.050 63.341 63.200 0.152 0.000 0.780 14 S HN 0.709 nan 8.310 nan 0.000 0.514 15 A N 1.837 124.674 122.820 0.028 0.000 2.067 15 A HA 0.150 4.470 4.320 -0.001 0.000 0.219 15 A C 2.300 179.873 177.584 -0.019 0.000 1.158 15 A CA 1.508 53.551 52.037 0.011 0.000 0.661 15 A CB -1.073 17.919 19.000 -0.014 0.000 0.801 15 A HN 0.677 nan 8.150 nan 0.000 0.452 16 K N -0.428 119.950 120.400 -0.035 0.000 2.001 16 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 16 K C 2.207 178.764 176.600 -0.071 0.000 1.048 16 K CA 2.335 58.596 56.287 -0.045 0.000 0.932 16 K CB -1.744 30.728 32.500 -0.046 0.000 0.715 16 K HN 0.815 nan 8.250 nan 0.000 0.437 17 T N -3.199 111.244 114.554 -0.185 0.000 3.067 17 T HA 0.119 4.468 4.350 -0.001 0.000 0.257 17 T C 0.172 174.664 174.700 -0.346 0.000 1.105 17 T CA 0.289 62.201 62.100 -0.313 0.000 1.104 17 T CB -0.176 68.382 68.868 -0.516 0.000 0.925 17 T HN 0.345 nan 8.240 nan 0.000 0.498 18 Y N 1.513 121.845 120.300 0.053 0.000 2.747 18 Y HA 0.448 4.997 4.550 -0.002 0.000 0.362 18 Y C -2.205 173.701 175.900 0.010 0.000 1.026 18 Y CA -3.682 54.454 58.100 0.060 0.000 1.135 18 Y CB 1.166 39.665 38.460 0.065 0.000 1.175 18 Y HN 0.092 nan 8.280 nan 0.000 0.643 19 P HA -0.121 nan 4.420 nan 0.000 0.216 19 P C -0.579 176.408 177.300 -0.521 0.000 1.150 19 P CA 1.778 64.724 63.100 -0.257 0.000 0.837 19 P CB 0.322 31.874 31.700 -0.247 0.000 0.786 20 Y N -1.892 118.381 120.300 -0.045 0.000 2.609 20 Y HA 0.545 5.095 4.550 -0.000 0.000 0.342 20 Y C -0.048 175.843 175.900 -0.016 0.000 1.058 20 Y CA -1.425 56.578 58.100 -0.162 0.000 1.055 20 Y CB 1.310 39.546 38.460 -0.375 0.000 1.292 20 Y HN -0.233 nan 8.280 nan 0.000 0.476 21 F N -0.883 119.153 119.950 0.143 0.000 2.588 21 F HA 0.798 5.324 4.527 -0.002 0.000 0.310 21 F C -1.666 174.213 175.800 0.132 0.000 1.082 21 F CA -1.486 56.559 58.000 0.076 0.000 0.929 21 F CB 0.926 39.942 39.000 0.025 0.000 1.254 21 F HN 0.318 nan 8.300 nan 0.000 0.455 22 V N 1.984 122.062 119.914 0.274 0.000 2.435 22 V HA 0.389 4.509 4.120 -0.001 0.000 0.290 22 V C -0.951 175.320 176.094 0.294 0.000 1.030 22 V CA -0.325 62.116 62.300 0.235 0.000 0.881 22 V CB 1.345 33.257 31.823 0.148 0.000 0.983 22 V HN 0.901 nan 8.190 nan 0.000 0.445 23 D N 4.235 124.824 120.400 0.315 0.000 2.343 23 D HA 0.166 4.806 4.640 -0.001 0.000 0.255 23 D C 0.642 176.963 176.300 0.035 0.000 1.187 23 D CA 0.423 54.531 54.000 0.180 0.000 0.875 23 D CB 1.731 42.660 40.800 0.215 0.000 1.136 23 D HN 0.542 nan 8.370 nan 0.000 0.469 24 V N 1.468 121.370 119.914 -0.020 0.000 3.380 24 V HA 0.261 4.380 4.120 -0.001 0.000 0.307 24 V C 0.553 176.544 176.094 -0.172 0.000 1.434 24 V CA -0.470 61.760 62.300 -0.118 0.000 1.075 24 V CB -0.631 31.210 31.823 0.030 0.000 0.954 24 V HN 0.501 nan 8.190 nan 0.000 0.444 25 Q N 1.680 121.403 119.800 -0.129 0.000 2.288 25 Q HA 0.386 4.725 4.340 -0.001 0.000 0.254 25 Q C 0.463 176.384 176.000 -0.132 0.000 0.932 25 Q CA 0.086 55.826 55.803 -0.104 0.000 0.902 25 Q CB 1.246 29.942 28.738 -0.070 0.000 1.203 25 Q HN 0.637 nan 8.270 nan 0.000 0.415 26 S N 2.989 118.629 115.700 -0.099 0.000 2.546 26 S HA -0.057 4.413 4.470 -0.001 0.000 0.290 26 S C 0.379 174.940 174.600 -0.065 0.000 1.290 26 S CA -0.295 57.853 58.200 -0.086 0.000 1.069 26 S CB 0.364 63.536 63.200 -0.046 0.000 0.846 26 S HN 0.749 nan 8.310 nan 0.000 0.495 27 D N 4.137 124.500 120.400 -0.061 0.000 2.218 27 D HA -0.088 4.551 4.640 -0.001 0.000 0.204 27 D C 1.741 178.029 176.300 -0.019 0.000 0.976 27 D CA 0.979 54.960 54.000 -0.033 0.000 0.853 27 D CB -0.146 40.643 40.800 -0.020 0.000 0.939 27 D HN 0.597 nan 8.370 nan 0.000 0.481 28 L N 0.017 121.229 121.223 -0.018 0.000 2.349 28 L HA -0.117 4.222 4.340 -0.001 0.000 0.220 28 L C 1.662 178.524 176.870 -0.013 0.000 1.130 28 L CA 0.620 55.453 54.840 -0.011 0.000 0.791 28 L CB -0.157 41.897 42.059 -0.008 0.000 0.918 28 L HN 0.009 nan 8.230 nan 0.000 0.444 29 L N -0.098 121.113 121.223 -0.020 0.000 2.872 29 L HA 0.062 4.402 4.340 -0.001 0.000 0.245 29 L C 1.133 177.991 176.870 -0.021 0.000 1.211 29 L CA -0.329 54.499 54.840 -0.020 0.000 1.013 29 L CB -0.157 41.888 42.059 -0.025 0.000 1.326 29 L HN 0.191 nan 8.230 nan 0.000 0.525 30 D N -0.624 119.765 120.400 -0.017 0.000 2.363 30 D HA -0.171 4.469 4.640 -0.001 0.000 0.226 30 D C 1.375 177.667 176.300 -0.013 0.000 1.020 30 D CA 0.430 54.421 54.000 -0.016 0.000 0.892 30 D CB -0.233 40.562 40.800 -0.008 0.000 0.900 30 D HN 0.363 nan 8.370 nan 0.000 0.531 31 N N 1.028 119.720 118.700 -0.012 0.000 2.515 31 N HA -0.088 4.652 4.740 -0.001 0.000 0.185 31 N C 0.638 176.138 175.510 -0.016 0.000 1.109 31 N CA -0.063 52.980 53.050 -0.012 0.000 0.903 31 N CB -0.262 38.220 38.487 -0.009 0.000 0.969 31 N HN 0.252 nan 8.380 nan 0.000 0.450 32 L N 2.107 123.318 121.223 -0.020 0.000 2.485 32 L HA 0.006 4.345 4.340 -0.001 0.000 0.275 32 L C 1.239 178.092 176.870 -0.028 0.000 1.207 32 L CA -0.189 54.636 54.840 -0.025 0.000 0.855 32 L CB 0.324 42.366 42.059 -0.029 0.000 1.114 32 L HN 0.249 nan 8.230 nan 0.000 0.485 33 N N 0.426 119.108 118.700 -0.030 0.000 2.322 33 N HA -0.003 4.736 4.740 -0.001 0.000 0.194 33 N C 0.158 175.640 175.510 -0.046 0.000 1.126 33 N CA -0.027 53.003 53.050 -0.034 0.000 0.845 33 N CB -0.030 38.440 38.487 -0.029 0.000 0.976 33 N HN 0.688 nan 8.380 nan 0.000 0.475 34 T N -1.730 112.794 114.554 -0.050 0.000 2.930 34 T HA 0.621 4.971 4.350 -0.001 0.000 0.290 34 T C -0.332 174.326 174.700 -0.071 0.000 1.052 34 T CA -0.951 61.110 62.100 -0.066 0.000 1.017 34 T CB 2.648 71.479 68.868 -0.062 0.000 1.137 34 T HN -0.145 nan 8.240 nan 0.000 0.511 35 R N 0.646 121.092 120.500 -0.090 0.000 2.621 35 R HA 0.489 4.828 4.340 -0.001 0.000 0.284 35 R C -1.497 174.747 176.300 -0.092 0.000 0.998 35 R CA -0.939 55.108 56.100 -0.089 0.000 0.895 35 R CB 1.872 32.107 30.300 -0.108 0.000 1.195 35 R HN 0.707 nan 8.270 nan 0.000 0.450 36 L N 4.017 125.199 121.223 -0.068 0.000 2.281 36 L HA 0.438 4.778 4.340 -0.001 0.000 0.285 36 L C -0.341 176.504 176.870 -0.042 0.000 1.074 36 L CA -0.287 54.517 54.840 -0.061 0.000 0.817 36 L CB 1.075 43.108 42.059 -0.043 0.000 1.168 36 L HN 0.463 nan 8.230 nan 0.000 0.434 37 V N 3.208 123.089 119.914 -0.056 0.000 3.074 37 V HA 0.672 4.791 4.120 -0.001 0.000 0.314 37 V C -0.425 175.670 176.094 0.002 0.000 1.117 37 V CA -0.842 61.463 62.300 0.008 0.000 1.014 37 V CB 2.053 33.855 31.823 -0.035 0.000 1.057 37 V HN 0.624 nan 8.190 nan 0.000 0.438 38 I N 2.336 122.950 120.570 0.073 0.000 2.465 38 I HA 0.537 4.706 4.170 -0.001 0.000 0.291 38 I C -2.652 173.504 176.117 0.065 0.000 1.014 38 I CA -2.197 59.125 61.300 0.037 0.000 1.093 38 I CB 2.690 40.723 38.000 0.054 0.000 1.267 38 I HN 0.478 nan 8.210 nan 0.000 0.431 39 P HA 0.253 nan 4.420 nan 0.000 0.275 39 P C -0.994 176.339 177.300 0.055 0.000 1.227 39 P CA -0.381 62.700 63.100 -0.032 0.000 0.781 39 P CB 0.672 32.118 31.700 -0.424 0.000 0.906 40 L N 2.058 123.348 121.223 0.112 0.000 2.309 40 L HA 0.566 4.905 4.340 -0.001 0.000 0.282 40 L C 0.776 177.819 176.870 0.289 0.000 1.036 40 L CA 0.314 55.219 54.840 0.108 0.000 0.806 40 L CB 1.491 43.459 42.059 -0.150 0.000 1.220 40 L HN 0.276 nan 8.230 nan 0.000 0.429 41 T N 3.834 118.602 114.554 0.357 0.000 2.863 41 T HA 0.613 4.962 4.350 -0.001 0.000 0.285 41 T C -2.726 172.235 174.700 0.435 0.000 1.009 41 T CA -1.894 60.432 62.100 0.378 0.000 0.989 41 T CB 1.681 70.722 68.868 0.289 0.000 1.004 41 T HN 0.194 nan 8.240 nan 0.000 0.455 42 P HA 0.253 nan 4.420 nan 0.000 0.271 42 P C 1.088 178.397 177.300 0.017 0.000 1.220 42 P CA -0.190 62.985 63.100 0.125 0.000 0.768 42 P CB 0.326 32.075 31.700 0.083 0.000 0.848 43 I N 1.779 122.299 120.570 -0.083 0.000 2.530 43 I HA -0.291 3.878 4.170 -0.001 0.000 0.257 43 I C 2.414 178.511 176.117 -0.033 0.000 1.179 43 I CA 1.915 63.188 61.300 -0.045 0.000 1.440 43 I CB -0.976 36.980 38.000 -0.074 0.000 1.087 43 I HN 0.432 nan 8.210 nan 0.000 0.440 44 E N 1.545 121.715 120.200 -0.050 0.000 2.051 44 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 44 E C 2.422 179.014 176.600 -0.013 0.000 0.991 44 E CA 1.770 58.152 56.400 -0.031 0.000 0.799 44 E CB -1.317 28.361 29.700 -0.037 0.000 0.748 44 E HN 0.471 nan 8.360 nan 0.000 0.449 45 L N -0.392 120.828 121.223 -0.005 0.000 2.551 45 L HA 0.350 4.689 4.340 -0.001 0.000 0.230 45 L C 1.666 178.536 176.870 -0.000 0.000 1.163 45 L CA 1.101 55.938 54.840 -0.005 0.000 0.826 45 L CB -1.377 40.676 42.059 -0.010 0.000 0.943 45 L HN 0.392 nan 8.230 nan 0.000 0.452 50 A N 3.052 125.890 122.820 0.029 0.000 2.445 50 A HA 0.593 4.913 4.320 -0.001 0.000 0.242 50 A C -0.972 176.632 177.584 0.033 0.000 1.075 50 A CA -0.567 51.492 52.037 0.036 0.000 0.777 50 A CB -0.077 18.944 19.000 0.035 0.000 1.013 50 A HN 0.624 nan 8.150 nan 0.000 0.493 51 P HA -0.154 nan 4.420 nan 0.000 0.222 51 P C 0.968 178.274 177.300 0.010 0.000 1.139 51 P CA 1.704 64.838 63.100 0.058 0.000 0.790 51 P CB 0.088 31.855 31.700 0.112 0.000 0.757 52 S N -3.347 112.346 115.700 -0.012 0.000 1.341 52 S HA -0.316 4.153 4.470 -0.001 0.000 0.249 52 S C 1.347 175.886 174.600 -0.103 0.000 0.629 52 S CA 1.335 59.506 58.200 -0.049 0.000 1.126 52 S CB -1.917 61.256 63.200 -0.044 0.000 1.168 52 S HN 0.480 nan 8.310 nan 0.000 0.497 53 H N 0.549 119.407 119.070 -0.353 0.000 2.502 53 H HA 0.267 4.822 4.556 -0.001 0.000 0.283 53 H C 1.972 176.934 175.328 -0.611 0.000 1.015 53 H CA 1.196 56.879 56.048 -0.608 0.000 1.298 53 H CB 0.041 29.156 29.762 -1.079 0.000 1.411 53 H HN 0.325 nan 8.280 nan 0.000 0.556 54 L N -0.388 120.704 121.223 -0.218 0.000 2.253 54 L HA 0.135 4.474 4.340 -0.001 0.000 0.205 54 L C 0.275 177.196 176.870 0.085 0.000 1.078 54 L CA 0.851 55.748 54.840 0.094 0.000 0.805 54 L CB 0.510 42.729 42.059 0.267 0.000 0.963 54 L HN 0.207 nan 8.230 nan 0.000 0.459 55 C N 1.974 121.298 119.300 0.040 0.000 2.621 55 C HA 0.464 4.923 4.460 -0.001 0.000 0.272 55 C C -2.281 172.712 174.990 0.005 0.000 1.119 55 C CA -1.636 57.405 59.018 0.038 0.000 1.593 55 C CB -0.475 27.295 27.740 0.050 0.000 1.749 55 C HN 0.255 nan 8.230 nan 0.000 0.420 56 P HA 0.113 nan 4.420 nan 0.000 0.267 56 P C 0.222 177.478 177.300 -0.074 0.000 1.200 56 P CA 0.548 63.629 63.100 -0.032 0.000 0.772 56 P CB 0.526 32.215 31.700 -0.018 0.000 0.855 57 T N 3.007 117.501 114.554 -0.100 0.000 2.767 57 T HA 0.426 4.775 4.350 -0.001 0.000 0.288 57 T C -0.224 174.269 174.700 -0.345 0.000 0.963 57 T CA -0.656 61.323 62.100 -0.201 0.000 1.019 57 T CB -0.326 68.421 68.868 -0.202 0.000 0.923 57 T HN 0.090 nan 8.240 nan 0.000 0.468 58 I N 6.437 126.779 120.570 -0.379 0.000 2.328 58 I HA 0.280 4.450 4.170 -0.001 0.000 0.287 58 I C 0.156 176.095 176.117 -0.296 0.000 1.012 58 I CA -0.735 60.292 61.300 -0.455 0.000 1.195 58 I CB 0.837 38.588 38.000 -0.415 0.000 1.350 58 I HN 0.683 nan 8.210 nan 0.000 0.464 59 H N 7.788 126.907 119.070 0.082 0.000 2.597 59 H HA 0.589 5.145 4.556 -0.001 0.000 0.303 59 H C 0.068 175.488 175.328 0.153 0.000 1.057 59 H CA -0.232 55.878 56.048 0.104 0.000 1.261 59 H CB 1.867 31.687 29.762 0.097 0.000 1.397 59 H HN 0.582 nan 8.280 nan 0.000 0.461 60 I N -2.797 117.897 120.570 0.207 0.000 3.354 60 I HA 0.424 4.593 4.170 -0.001 0.000 0.316 60 I C 1.060 177.240 176.117 0.106 0.000 1.182 60 I CA -0.913 60.480 61.300 0.154 0.000 0.942 60 I CB 0.969 39.024 38.000 0.092 0.000 1.299 60 I HN 0.373 nan 8.210 nan 0.000 0.473 61 D N 0.637 121.074 120.400 0.062 0.000 2.221 61 D HA -0.160 4.479 4.640 -0.001 0.000 0.204 61 D C 1.463 177.794 176.300 0.051 0.000 0.982 61 D CA 2.038 56.062 54.000 0.041 0.000 0.857 61 D CB -0.472 40.338 40.800 0.017 0.000 0.934 61 D HN 0.776 nan 8.370 nan 0.000 0.475 62 E N -1.061 119.174 120.200 0.058 0.000 2.481 62 E HA 0.437 4.787 4.350 -0.001 0.000 0.195 62 E C 1.233 177.988 176.600 0.259 0.000 1.047 62 E CA 0.678 57.150 56.400 0.119 0.000 0.867 62 E CB 0.755 30.378 29.700 -0.128 0.000 0.858 62 E HN 0.760 nan 8.360 nan 0.000 0.513 63 G N -0.237 108.656 108.800 0.155 0.000 2.306 63 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.262 63 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.262 63 G C -1.662 173.095 174.900 -0.238 0.000 1.263 63 G CA -0.768 44.278 45.100 -0.090 0.000 1.088 63 G HN -0.008 nan 8.290 nan 0.000 0.489 64 D N 0.528 120.594 120.400 -0.556 0.000 2.344 64 D HA 0.700 5.340 4.640 -0.001 0.000 0.239 64 D C -0.780 175.113 176.300 -0.678 0.000 1.064 64 D CA 0.295 54.064 54.000 -0.385 0.000 0.829 64 D CB 1.289 42.010 40.800 -0.131 0.000 1.129 64 D HN 0.200 nan 8.370 nan 0.000 0.506 65 F N 1.091 120.978 119.950 -0.105 0.000 2.640 65 F HA 0.509 5.036 4.527 -0.000 0.000 0.324 65 F C 0.034 175.769 175.800 -0.108 0.000 1.077 65 F CA -1.024 56.934 58.000 -0.071 0.000 0.965 65 F CB 1.715 40.683 39.000 -0.053 0.000 1.351 65 F HN 0.034 nan 8.300 nan 0.000 0.487 66 I N 2.268 122.952 120.570 0.191 0.000 2.436 66 I HA 0.328 4.498 4.170 -0.001 0.000 0.289 66 I C -0.643 175.537 176.117 0.104 0.000 1.010 66 I CA -0.560 60.791 61.300 0.086 0.000 1.098 66 I CB 1.823 39.867 38.000 0.074 0.000 1.266 66 I HN 0.582 nan 8.210 nan 0.000 0.434 67 M N 7.308 126.931 119.600 0.038 0.000 2.108 67 M HA 0.331 4.811 4.480 -0.001 0.000 0.347 67 M C -0.810 175.522 176.300 0.054 0.000 1.326 67 M CA -0.454 54.866 55.300 0.033 0.000 1.126 67 M CB 0.246 32.839 32.600 -0.012 0.000 1.606 67 M HN 0.406 nan 8.290 nan 0.000 0.462 68 L N 6.420 127.684 121.223 0.068 0.000 2.384 68 L HA 0.131 4.470 4.340 -0.001 0.000 0.258 68 L C 1.278 178.171 176.870 0.038 0.000 1.266 68 L CA -0.376 54.503 54.840 0.066 0.000 1.162 68 L CB -0.540 41.569 42.059 0.084 0.000 1.375 68 L HN 0.798 nan 8.230 nan 0.000 0.420 69 T N -0.187 114.400 114.554 0.054 0.000 2.699 69 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 69 T C 1.927 176.652 174.700 0.042 0.000 1.036 69 T CA 1.822 63.956 62.100 0.056 0.000 1.147 69 T CB -0.105 68.817 68.868 0.089 0.000 0.862 69 T HN 0.691 nan 8.240 nan 0.000 0.446 70 Q N 1.241 121.070 119.800 0.049 0.000 2.437 70 Q HA -0.110 4.229 4.340 -0.001 0.000 0.210 70 Q C 1.231 177.235 176.000 0.007 0.000 0.972 70 Q CA 1.159 56.983 55.803 0.035 0.000 0.903 70 Q CB -0.341 28.426 28.738 0.048 0.000 0.967 70 Q HN 0.602 nan 8.270 nan 0.000 0.486 71 Q N 0.262 120.054 119.800 -0.014 0.000 2.220 71 Q HA 0.292 4.632 4.340 -0.001 0.000 0.205 71 Q C 0.162 176.108 176.000 -0.091 0.000 0.865 71 Q CA -0.430 55.334 55.803 -0.063 0.000 0.960 71 Q CB 0.238 28.909 28.738 -0.113 0.000 1.097 71 Q HN 0.368 nan 8.270 nan 0.000 0.493 72 M N 1.631 121.200 119.600 -0.051 0.000 2.240 72 M HA -0.063 4.417 4.480 -0.001 0.000 0.346 72 M C -0.234 176.025 176.300 -0.068 0.000 1.236 72 M CA 1.179 56.450 55.300 -0.049 0.000 0.986 72 M CB 0.487 33.078 32.600 -0.015 0.000 1.786 72 M HN -0.016 nan 8.290 nan 0.000 0.457 73 T N 2.826 117.328 114.554 -0.088 0.000 2.886 73 T HA 0.290 4.639 4.350 -0.001 0.000 0.330 73 T C -1.379 173.254 174.700 -0.112 0.000 1.488 73 T CA -0.687 61.355 62.100 -0.098 0.000 1.054 73 T CB 1.518 70.314 68.868 -0.120 0.000 1.348 73 T HN 0.751 nan 8.240 nan 0.000 0.489 74 S N 2.039 117.680 115.700 -0.098 0.000 2.537 74 S HA 0.706 5.176 4.470 -0.001 0.000 0.275 74 S C -0.008 174.514 174.600 -0.130 0.000 1.272 74 S CA -0.162 57.977 58.200 -0.103 0.000 1.050 74 S CB -0.072 63.083 63.200 -0.076 0.000 0.961 74 S HN 1.075 nan 8.310 nan 0.000 0.496 75 V N 2.220 122.039 119.914 -0.158 0.000 3.001 75 V HA 0.776 4.896 4.120 -0.001 0.000 0.314 75 V C -2.986 173.023 176.094 -0.143 0.000 1.099 75 V CA -2.980 59.211 62.300 -0.181 0.000 0.989 75 V CB 1.031 32.676 31.823 -0.296 0.000 1.040 75 V HN 0.666 nan 8.190 nan 0.000 0.434 76 P HA 0.107 nan 4.420 nan 0.000 0.265 76 P C 0.750 177.990 177.300 -0.101 0.000 1.193 76 P CA 0.210 63.254 63.100 -0.093 0.000 0.765 76 P CB 1.053 32.708 31.700 -0.076 0.000 0.823 77 V N 4.207 124.073 119.914 -0.080 0.000 2.759 77 V HA -0.253 3.866 4.120 -0.001 0.000 0.256 77 V C 1.906 177.961 176.094 -0.065 0.000 1.080 77 V CA 1.961 64.212 62.300 -0.081 0.000 1.101 77 V CB -1.025 30.763 31.823 -0.058 0.000 0.698 77 V HN 0.607 nan 8.190 nan 0.000 0.477 78 K N 1.288 121.659 120.400 -0.048 0.000 2.209 78 K HA -0.136 4.183 4.320 -0.001 0.000 0.204 78 K C 1.882 178.474 176.600 -0.013 0.000 1.048 78 K CA 2.178 58.451 56.287 -0.024 0.000 0.940 78 K CB -0.868 31.621 32.500 -0.019 0.000 0.729 78 K HN 0.683 nan 8.250 nan 0.000 0.451 79 I N -1.335 119.213 120.570 -0.036 0.000 3.334 79 I HA 0.004 4.174 4.170 -0.001 0.000 0.282 79 I C 0.398 176.578 176.117 0.105 0.000 1.313 79 I CA 0.338 61.643 61.300 0.007 0.000 1.396 79 I CB -0.064 37.895 38.000 -0.069 0.000 1.054 79 I HN -0.053 nan 8.210 nan 0.000 0.495 80 L N 1.734 122.958 121.223 0.000 0.000 2.715 80 L HA 0.150 4.490 4.340 -0.001 0.000 0.238 80 L C 2.138 179.077 176.870 0.115 0.000 1.212 80 L CA 0.537 55.310 54.840 -0.111 0.000 1.017 80 L CB -0.578 41.182 42.059 -0.498 0.000 1.269 80 L HN 0.353 nan 8.230 nan 0.000 0.452 81 S N -1.573 114.210 115.700 0.138 0.000 2.442 81 S HA -0.141 4.329 4.470 -0.001 0.000 0.236 81 S C 1.073 175.771 174.600 0.163 0.000 1.007 81 S CA 0.585 58.863 58.200 0.131 0.000 0.965 81 S CB -0.182 63.070 63.200 0.086 0.000 0.773 81 S HN 0.556 nan 8.310 nan 0.000 0.504 82 E N 2.533 122.866 120.200 0.221 0.000 3.303 82 E HA 0.280 4.630 4.350 -0.001 0.000 0.215 82 E C -2.852 173.805 176.600 0.095 0.000 1.181 82 E CA -2.694 53.791 56.400 0.142 0.000 0.998 82 E CB 0.989 30.744 29.700 0.093 0.000 1.312 82 E HN 0.278 nan 8.360 nan 0.000 0.412 83 P HA -0.048 nan 4.420 nan 0.000 0.267 83 P C 0.539 177.708 177.300 -0.218 0.000 1.205 83 P CA 0.151 63.028 63.100 -0.372 0.000 0.765 83 P CB 1.641 33.158 31.700 -0.305 0.000 0.828 84 V N -0.518 119.243 119.914 -0.255 0.000 3.480 84 V HA 0.414 4.533 4.120 -0.001 0.000 0.263 84 V C 0.394 176.394 176.094 -0.158 0.000 1.442 84 V CA 0.316 62.533 62.300 -0.138 0.000 1.053 84 V CB 0.107 31.902 31.823 -0.047 0.000 0.846 84 V HN 0.470 nan 8.190 nan 0.000 0.440 85 N N 0.575 119.144 118.700 -0.219 0.000 3.378 85 N HA 0.412 5.151 4.740 -0.001 0.000 0.294 85 N C -1.946 173.467 175.510 -0.161 0.000 1.544 85 N CA 0.300 53.250 53.050 -0.167 0.000 0.872 85 N CB 2.370 40.751 38.487 -0.176 0.000 1.670 85 N HN 0.637 nan 8.380 nan 0.000 0.551 86 E N -0.467 119.685 120.200 -0.081 0.000 2.390 86 E HA 0.493 4.843 4.350 -0.001 0.000 0.277 86 E C -1.081 175.552 176.600 0.054 0.000 0.939 86 E CA -0.570 55.819 56.400 -0.018 0.000 0.769 86 E CB 1.378 31.082 29.700 0.006 0.000 1.251 86 E HN 0.403 nan 8.360 nan 0.000 0.450 87 L N 1.942 123.240 121.223 0.124 0.000 3.168 87 L HA 0.193 4.533 4.340 -0.001 0.000 0.277 87 L C 1.249 178.200 176.870 0.135 0.000 1.245 87 L CA 0.247 55.216 54.840 0.214 0.000 1.035 87 L CB 0.198 42.348 42.059 0.152 0.000 1.399 87 L HN 0.794 nan 8.230 nan 0.000 0.580 88 S N -0.956 114.774 115.700 0.050 0.000 2.387 88 S HA -0.226 4.243 4.470 -0.001 0.000 0.230 88 S C 1.955 176.430 174.600 -0.209 0.000 1.035 88 S CA 1.934 60.079 58.200 -0.091 0.000 1.014 88 S CB -0.811 62.413 63.200 0.040 0.000 0.836 88 S HN 0.576 nan 8.310 nan 0.000 0.466 89 T N -2.160 112.288 114.554 -0.176 0.000 3.163 89 T HA 0.161 4.511 4.350 -0.001 0.000 0.260 89 T C 0.743 175.175 174.700 -0.445 0.000 1.156 89 T CA 0.240 62.161 62.100 -0.298 0.000 1.072 89 T CB -0.796 67.860 68.868 -0.352 0.000 0.937 89 T HN 0.411 nan 8.240 nan 0.000 0.528 90 F N 0.520 120.336 119.950 -0.222 0.000 2.664 90 F HA 0.473 5.000 4.527 -0.001 0.000 0.303 90 F C 2.145 177.754 175.800 -0.319 0.000 1.092 90 F CA -1.257 56.621 58.000 -0.204 0.000 1.305 90 F CB -0.106 38.809 39.000 -0.141 0.000 1.054 90 F HN 0.048 nan 8.300 nan 0.000 0.565 91 R N 1.341 121.598 120.500 -0.405 0.000 2.136 91 R HA -0.284 4.056 4.340 -0.001 0.000 0.242 91 R C 1.628 177.814 176.300 -0.190 0.000 1.131 91 R CA 2.792 58.517 56.100 -0.625 0.000 0.937 91 R CB -0.604 29.368 30.300 -0.547 0.000 0.863 91 R HN 0.346 nan 8.270 nan 0.000 0.435 92 N N -0.519 118.121 118.700 -0.101 0.000 2.069 92 N HA -0.181 4.558 4.740 -0.001 0.000 0.191 92 N C 1.626 177.150 175.510 0.024 0.000 1.031 92 N CA 1.584 54.624 53.050 -0.018 0.000 0.852 92 N CB -0.108 38.364 38.487 -0.025 0.000 1.018 92 N HN 0.322 nan 8.380 nan 0.000 0.423 93 E N 0.739 120.959 120.200 0.033 0.000 2.118 93 E HA -0.112 4.238 4.350 -0.001 0.000 0.195 93 E C 1.791 178.443 176.600 0.086 0.000 0.992 93 E CA 0.791 57.233 56.400 0.071 0.000 0.804 93 E CB -0.068 29.717 29.700 0.141 0.000 0.741 93 E HN 0.430 nan 8.360 nan 0.000 0.458 94 I N 0.178 120.799 120.570 0.084 0.000 2.235 94 I HA -0.186 3.984 4.170 -0.001 0.000 0.241 94 I C 1.952 178.158 176.117 0.149 0.000 1.085 94 I CA 0.573 61.944 61.300 0.119 0.000 1.378 94 I CB -0.153 37.940 38.000 0.155 0.000 1.076 94 I HN 0.096 nan 8.210 nan 0.000 0.415 95 I N 1.208 121.871 120.570 0.155 0.000 2.264 95 I HA -0.304 3.865 4.170 -0.001 0.000 0.248 95 I C 2.808 179.007 176.117 0.137 0.000 1.111 95 I CA 1.708 63.102 61.300 0.157 0.000 1.382 95 I CB -1.274 36.818 38.000 0.152 0.000 1.060 95 I HN 0.217 nan 8.210 nan 0.000 0.418 96 A N 0.983 123.884 122.820 0.135 0.000 1.898 96 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 96 A C 2.611 180.326 177.584 0.219 0.000 1.181 96 A CA 1.754 53.895 52.037 0.174 0.000 0.620 96 A CB -0.657 18.444 19.000 0.168 0.000 0.819 96 A HN 0.421 nan 8.150 nan 0.000 0.442 97 A N -0.019 122.916 122.820 0.190 0.000 1.902 97 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 97 A C 2.105 179.809 177.584 0.199 0.000 1.181 97 A CA 1.494 53.654 52.037 0.204 0.000 0.623 97 A CB -0.605 18.480 19.000 0.142 0.000 0.818 97 A HN 0.493 nan 8.150 nan 0.000 0.443 98 I N -0.049 120.612 120.570 0.152 0.000 2.163 98 I HA -0.264 3.905 4.170 -0.001 0.000 0.243 98 I C 1.898 178.077 176.117 0.104 0.000 1.085 98 I CA 1.580 62.951 61.300 0.117 0.000 1.347 98 I CB -0.468 37.593 38.000 0.102 0.000 1.044 98 I HN 0.241 nan 8.210 nan 0.000 0.408 99 D N 0.540 121.009 120.400 0.115 0.000 2.123 99 D HA -0.231 4.409 4.640 -0.001 0.000 0.196 99 D C 1.927 178.271 176.300 0.074 0.000 0.992 99 D CA 1.268 55.320 54.000 0.087 0.000 0.833 99 D CB -0.420 40.440 40.800 0.100 0.000 0.954 99 D HN 0.242 nan 8.370 nan 0.000 0.455 100 F N 0.966 120.881 119.950 -0.057 0.000 2.126 100 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 100 F C 2.063 177.813 175.800 -0.084 0.000 1.096 100 F CA 0.818 58.728 58.000 -0.149 0.000 1.255 100 F CB -0.256 38.591 39.000 -0.255 0.000 0.997 100 F HN -0.068 nan 8.300 nan 0.000 0.479 101 L N -0.275 120.957 121.223 0.014 0.000 2.093 101 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 101 L C 1.784 178.594 176.870 -0.100 0.000 1.085 101 L CA 1.868 56.677 54.840 -0.051 0.000 0.755 101 L CB -0.550 41.531 42.059 0.038 0.000 0.904 101 L HN 0.186 nan 8.230 nan 0.000 0.435 102 I N -1.980 118.550 120.570 -0.067 0.000 2.947 102 I HA -0.032 4.138 4.170 -0.001 0.000 0.263 102 I C 1.762 177.835 176.117 -0.072 0.000 1.130 102 I CA 1.145 62.410 61.300 -0.057 0.000 1.448 102 I CB -0.271 37.718 38.000 -0.020 0.000 1.222 102 I HN 0.251 nan 8.210 nan 0.000 0.453 103 T N -1.355 113.158 114.554 -0.069 0.000 3.163 103 T HA 0.588 4.938 4.350 -0.001 0.000 0.252 103 T C 0.893 175.526 174.700 -0.112 0.000 1.056 103 T CA 0.102 62.162 62.100 -0.066 0.000 0.947 103 T CB -0.471 68.382 68.868 -0.025 0.000 1.016 103 T HN 0.501 nan 8.240 nan 0.000 0.554 104 G N 0.000 108.673 108.800 -0.212 0.000 5.446 104 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 104 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 104 G CA 0.000 44.907 45.100 -0.322 0.000 0.502 104 G HN 0.000 nan 8.290 nan 0.000 0.925