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 3kjk_1_L DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKRDA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.286 176.300 -0.023 0.000 2.045 2 D CA 0.000 54.001 54.000 0.001 0.000 0.868 2 D CB 0.000 40.803 40.800 0.004 0.000 0.688 3 I N 1.286 121.824 120.570 -0.054 0.000 2.428 3 I HA 0.457 4.628 4.170 0.000 0.000 0.289 3 I C 0.419 176.387 176.117 -0.249 0.000 1.019 3 I CA -0.495 60.697 61.300 -0.180 0.000 1.351 3 I CB 1.180 39.019 38.000 -0.269 0.000 1.412 3 I HN 0.061 nan 8.210 nan 0.000 0.513 4 R N 5.064 125.373 120.500 -0.318 0.000 2.534 4 R HA 0.487 4.827 4.340 0.000 0.000 0.301 4 R C -1.864 174.158 176.300 -0.464 0.000 0.961 4 R CA -0.640 55.264 56.100 -0.327 0.000 0.871 4 R CB 1.408 31.574 30.300 -0.223 0.000 1.170 4 R HN 0.455 nan 8.270 nan 0.000 0.446 5 Y N 3.952 124.106 120.300 -0.243 0.000 2.335 5 Y HA 0.405 4.955 4.550 0.000 0.000 0.338 5 Y C -0.684 175.048 175.900 -0.280 0.000 0.977 5 Y CA -0.568 57.453 58.100 -0.131 0.000 1.114 5 Y CB 1.281 39.697 38.460 -0.074 0.000 1.182 5 Y HN 0.386 nan 8.280 nan 0.000 0.463 6 F N 0.704 120.730 119.950 0.127 0.000 2.458 6 F HA 0.556 5.083 4.527 0.000 0.000 0.336 6 F C 0.873 176.650 175.800 -0.039 0.000 1.114 6 F CA -1.179 56.881 58.000 0.099 0.000 0.987 6 F CB 1.986 41.071 39.000 0.141 0.000 1.130 6 F HN 0.739 nan 8.300 nan 0.000 0.458 7 G N 1.929 110.849 108.800 0.199 0.000 2.359 7 G HA2 -0.242 3.718 3.960 0.000 0.000 0.298 7 G HA3 -0.242 3.718 3.960 0.000 0.000 0.298 7 G C -0.154 174.697 174.900 -0.082 0.000 1.030 7 G CA -0.132 45.009 45.100 0.069 0.000 1.149 7 G HN 0.688 nan 8.290 nan 0.000 0.512 8 T N 1.028 115.551 114.554 -0.052 0.000 2.814 8 T HA 0.552 4.902 4.350 0.000 0.000 0.297 8 T C 1.004 175.589 174.700 -0.192 0.000 0.956 8 T CA 0.699 62.722 62.100 -0.128 0.000 1.123 8 T CB 1.250 70.059 68.868 -0.099 0.000 0.902 8 T HN 1.047 nan 8.240 nan 0.000 0.528 9 T N 0.897 115.258 114.554 -0.322 0.000 2.927 9 T HA 0.489 4.839 4.350 0.000 0.000 0.286 9 T C -1.955 172.622 174.700 -0.204 0.000 1.040 9 T CA -2.153 59.770 62.100 -0.295 0.000 1.010 9 T CB 1.221 69.808 68.868 -0.468 0.000 1.177 9 T HN 0.126 nan 8.240 nan 0.000 0.546 10 P HA 0.083 nan 4.420 nan 0.000 0.226 10 P C 1.172 178.444 177.300 -0.047 0.000 1.146 10 P CA 0.698 63.752 63.100 -0.077 0.000 0.773 10 P CB 0.148 31.821 31.700 -0.044 0.000 0.772 11 R N -1.578 118.899 120.500 -0.039 0.000 2.225 11 R HA 0.116 4.456 4.340 0.000 0.000 0.194 11 R C 0.031 176.431 176.300 0.166 0.000 0.949 11 R CA 0.292 56.443 56.100 0.085 0.000 1.088 11 R CB 0.535 30.957 30.300 0.203 0.000 1.106 11 R HN 0.196 nan 8.270 nan 0.000 0.566 12 Y N -2.892 117.400 120.300 -0.013 0.000 2.656 12 Y HA 0.624 5.175 4.550 0.000 0.000 0.334 12 Y C -1.515 174.376 175.900 -0.015 0.000 1.179 12 Y CA -1.307 56.787 58.100 -0.010 0.000 1.050 12 Y CB 1.167 39.620 38.460 -0.011 0.000 1.308 12 Y HN -0.265 nan 8.280 nan 0.000 0.456 13 S N 1.722 117.487 115.700 0.109 0.000 2.472 13 S HA 0.223 4.693 4.470 0.000 0.000 0.303 13 S C 0.441 175.105 174.600 0.106 0.000 1.099 13 S CA -0.824 57.395 58.200 0.032 0.000 1.077 13 S CB 1.551 64.848 63.200 0.161 0.000 1.031 13 S HN 0.744 nan 8.310 nan 0.000 0.487 14 E N 1.317 121.436 120.200 -0.135 0.000 2.118 14 E HA -0.070 4.280 4.350 0.000 0.000 0.195 14 E C 0.612 176.980 176.600 -0.386 0.000 0.992 14 E CA 0.798 56.940 56.400 -0.430 0.000 0.804 14 E CB 0.066 28.954 29.700 -1.354 0.000 0.741 14 E HN 0.645 nan 8.360 nan 0.000 0.458 15 A N 0.058 122.772 122.820 -0.176 0.000 2.549 15 A HA 0.557 4.877 4.320 0.000 0.000 0.297 15 A C -1.068 176.673 177.584 0.262 0.000 1.061 15 A CA -0.617 51.428 52.037 0.014 0.000 0.690 15 A CB 2.034 20.963 19.000 -0.120 0.000 1.287 15 A HN -0.069 nan 8.150 nan 0.000 0.402 16 V N 0.875 120.931 119.914 0.237 0.000 2.577 16 V HA 0.780 4.900 4.120 0.000 0.000 0.303 16 V C 0.468 176.706 176.094 0.241 0.000 1.042 16 V CA -0.036 62.389 62.300 0.208 0.000 0.872 16 V CB 1.933 33.816 31.823 0.100 0.000 0.998 16 V HN 1.399 nan 8.190 nan 0.000 0.423 17 G N 2.537 111.472 108.800 0.226 0.000 2.495 17 G HA2 0.869 4.829 3.960 0.000 0.000 0.318 17 G HA3 0.869 4.829 3.960 0.000 0.000 0.318 17 G C -0.902 174.062 174.900 0.107 0.000 1.257 17 G CA -0.317 44.904 45.100 0.202 0.000 0.962 17 G HN 1.294 nan 8.290 nan 0.000 0.483 18 A N 2.019 124.910 122.820 0.117 0.000 2.532 18 A HA 0.625 4.945 4.320 0.000 0.000 0.296 18 A C 0.163 177.798 177.584 0.084 0.000 1.058 18 A CA -0.437 51.647 52.037 0.079 0.000 0.729 18 A CB 1.013 20.055 19.000 0.070 0.000 1.285 18 A HN 1.658 nan 8.150 nan 0.000 0.396 19 N N 0.581 119.315 118.700 0.056 0.000 2.721 19 N HA -0.154 4.586 4.740 0.000 0.000 0.249 19 N C 1.193 176.725 175.510 0.036 0.000 1.072 19 N CA 2.882 55.959 53.050 0.046 0.000 0.710 19 N CB -0.976 37.542 38.487 0.052 0.000 0.993 19 N HN 2.587 nan 8.380 nan 0.000 0.547 20 G N -2.126 106.693 108.800 0.032 0.000 2.189 20 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 20 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 20 G C 0.190 175.084 174.900 -0.011 0.000 0.975 20 G CA 0.659 45.766 45.100 0.012 0.000 0.644 20 G HN 0.502 nan 8.290 nan 0.000 0.537 21 L N 0.196 121.415 121.223 -0.007 0.000 2.375 21 L HA 0.697 5.037 4.340 0.000 0.000 0.271 21 L C 0.545 177.349 176.870 -0.111 0.000 1.107 21 L CA -0.716 54.066 54.840 -0.096 0.000 0.806 21 L CB 1.292 43.301 42.059 -0.083 0.000 1.146 21 L HN 0.087 nan 8.230 nan 0.000 0.447 22 I N 2.022 122.427 120.570 -0.275 0.000 2.478 22 I HA 0.286 4.456 4.170 0.000 0.000 0.287 22 I C -1.120 174.792 176.117 -0.341 0.000 1.042 22 I CA -0.165 61.026 61.300 -0.181 0.000 1.067 22 I CB 1.621 39.548 38.000 -0.121 0.000 1.233 22 I HN 0.277 nan 8.210 nan 0.000 0.431 23 F N 6.610 126.570 119.950 0.017 0.000 2.388 23 F HA 0.457 4.984 4.527 0.000 0.000 0.358 23 F C -0.213 175.594 175.800 0.012 0.000 1.122 23 F CA -0.712 57.302 58.000 0.024 0.000 1.056 23 F CB 1.140 40.158 39.000 0.030 0.000 1.155 23 F HN 0.161 nan 8.300 nan 0.000 0.461 24 L N 2.217 123.522 121.223 0.138 0.000 2.357 24 L HA 0.401 4.742 4.340 0.000 0.000 0.273 24 L C 0.525 177.438 176.870 0.071 0.000 1.080 24 L CA -0.059 54.819 54.840 0.064 0.000 0.803 24 L CB 1.372 43.459 42.059 0.048 0.000 1.174 24 L HN 0.506 nan 8.230 nan 0.000 0.443 25 S N 0.693 116.396 115.700 0.004 0.000 2.584 25 S HA 0.397 4.867 4.470 0.000 0.000 0.270 25 S C 0.631 175.210 174.600 -0.036 0.000 1.346 25 S CA -0.152 58.033 58.200 -0.025 0.000 1.018 25 S CB 0.702 63.850 63.200 -0.086 0.000 0.899 25 S HN 0.876 nan 8.310 nan 0.000 0.542 29 P HA 0.293 nan 4.420 nan 0.000 0.267 29 P C -0.050 177.065 177.300 -0.308 0.000 1.205 29 P CA 0.350 63.227 63.100 -0.371 0.000 0.765 29 P CB 0.516 32.072 31.700 -0.241 0.000 0.828 30 E N 1.060 121.182 120.200 -0.128 0.000 2.473 30 E HA 0.122 4.473 4.350 0.000 0.000 0.204 30 E C 0.061 176.674 176.600 0.021 0.000 0.994 30 E CA 0.179 56.563 56.400 -0.026 0.000 0.945 30 E CB 0.304 30.001 29.700 -0.005 0.000 0.990 30 E HN 0.462 nan 8.360 nan 0.000 0.493 31 N N -0.240 118.463 118.700 0.004 0.000 2.494 31 N HA 0.404 5.144 4.740 0.000 0.000 0.270 31 N C -0.488 175.034 175.510 0.021 0.000 1.285 31 N CA 0.182 53.245 53.050 0.022 0.000 0.812 31 N CB 2.148 40.642 38.487 0.011 0.000 1.557 31 N HN 0.143 nan 8.380 nan 0.000 0.487 32 G N 0.522 109.341 108.800 0.032 0.000 2.712 32 G HA2 -0.166 3.795 3.960 0.000 0.000 0.686 32 G HA3 -0.166 3.795 3.960 0.000 0.000 0.686 32 G C -0.166 174.764 174.900 0.049 0.000 1.321 32 G CA -0.210 44.908 45.100 0.031 0.000 0.813 32 G HN 0.651 nan 8.290 nan 0.000 0.599 33 E N -0.979 119.248 120.200 0.045 0.000 2.367 33 E HA 0.164 4.514 4.350 0.000 0.000 0.204 33 E C 1.650 178.280 176.600 0.049 0.000 0.840 33 E CA 0.607 57.039 56.400 0.054 0.000 1.051 33 E CB 0.445 30.171 29.700 0.044 0.000 1.051 33 E HN 0.914 nan 8.360 nan 0.000 0.509 34 T N -1.479 113.097 114.554 0.037 0.000 2.882 34 T HA 0.455 4.805 4.350 0.000 0.000 0.287 34 T C 1.286 176.006 174.700 0.032 0.000 1.014 34 T CA -0.067 62.053 62.100 0.033 0.000 1.049 34 T CB 1.757 70.640 68.868 0.026 0.000 1.001 34 T HN 0.041 nan 8.240 nan 0.000 0.525 35 A N 1.914 124.753 122.820 0.032 0.000 1.917 35 A HA 0.093 4.413 4.320 0.000 0.000 0.219 35 A C 2.646 180.240 177.584 0.016 0.000 1.182 35 A CA 2.050 54.103 52.037 0.028 0.000 0.633 35 A CB -1.546 17.474 19.000 0.032 0.000 0.819 35 A HN 1.303 nan 8.150 nan 0.000 0.448 36 A N -0.474 122.355 122.820 0.016 0.000 1.930 36 A HA -0.148 4.172 4.320 0.000 0.000 0.217 36 A C 1.942 179.530 177.584 0.005 0.000 1.175 36 A CA 1.605 53.649 52.037 0.012 0.000 0.627 36 A CB -0.456 18.552 19.000 0.015 0.000 0.815 36 A HN 0.651 nan 8.150 nan 0.000 0.443 37 E N -0.440 119.765 120.200 0.008 0.000 2.047 37 E HA -0.189 4.161 4.350 0.000 0.000 0.191 37 E C 2.319 178.914 176.600 -0.008 0.000 0.987 37 E CA 1.252 57.654 56.400 0.004 0.000 0.799 37 E CB -0.184 29.524 29.700 0.012 0.000 0.752 37 E HN 0.709 nan 8.360 nan 0.000 0.449 38 Q N 0.072 119.870 119.800 -0.004 0.000 2.119 38 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 38 Q C 2.260 178.231 176.000 -0.049 0.000 0.972 38 Q CA 1.512 57.302 55.803 -0.021 0.000 0.847 38 Q CB -0.076 28.662 28.738 0.001 0.000 0.903 38 Q HN 0.233 nan 8.270 nan 0.000 0.433 39 T N 1.324 115.855 114.554 -0.039 0.000 2.684 39 T HA -0.203 4.147 4.350 0.000 0.000 0.267 39 T C 1.984 176.622 174.700 -0.104 0.000 1.036 39 T CA 1.404 63.467 62.100 -0.061 0.000 1.148 39 T CB -0.373 68.480 68.868 -0.025 0.000 0.863 39 T HN 0.409 nan 8.240 nan 0.000 0.436 40 A N 1.472 124.249 122.820 -0.072 0.000 1.908 40 A HA -0.204 4.116 4.320 0.000 0.000 0.218 40 A C 2.090 179.618 177.584 -0.094 0.000 1.181 40 A CA 2.290 54.279 52.037 -0.080 0.000 0.627 40 A CB -0.961 18.020 19.000 -0.031 0.000 0.818 40 A HN 0.592 nan 8.150 nan 0.000 0.445 41 D N -0.984 119.372 120.400 -0.073 0.000 2.117 41 D HA -0.103 4.537 4.640 0.000 0.000 0.198 41 D C 1.732 177.978 176.300 -0.091 0.000 0.982 41 D CA 1.394 55.354 54.000 -0.068 0.000 0.828 41 D CB 0.003 40.772 40.800 -0.052 0.000 0.967 41 D HN 0.140 nan 8.370 nan 0.000 0.464 42 V N 0.397 120.239 119.914 -0.120 0.000 2.358 42 V HA -0.184 3.937 4.120 0.000 0.000 0.246 42 V C 2.460 178.449 176.094 -0.176 0.000 1.047 42 V CA 1.197 63.418 62.300 -0.131 0.000 1.035 42 V CB -0.417 31.326 31.823 -0.134 0.000 0.658 42 V HN 0.336 nan 8.190 nan 0.000 0.452 43 L N 0.048 121.085 121.223 -0.311 0.000 2.141 43 L HA -0.083 4.257 4.340 0.000 0.000 0.209 43 L C 2.687 179.386 176.870 -0.285 0.000 1.094 43 L CA 1.311 55.795 54.840 -0.593 0.000 0.763 43 L CB -0.776 40.560 42.059 -1.205 0.000 0.908 43 L HN 0.341 nan 8.230 nan 0.000 0.437 44 A N -0.354 122.379 122.820 -0.145 0.000 1.933 44 A HA -0.229 4.091 4.320 0.000 0.000 0.218 44 A C 2.250 179.827 177.584 -0.011 0.000 1.175 44 A CA 1.398 53.419 52.037 -0.027 0.000 0.628 44 A CB -0.361 18.623 19.000 -0.027 0.000 0.814 44 A HN 0.463 nan 8.150 nan 0.000 0.444 45 Q N -0.557 119.238 119.800 -0.008 0.000 2.050 45 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 45 Q C 2.029 178.123 176.000 0.158 0.000 0.980 45 Q CA 1.575 57.419 55.803 0.068 0.000 0.840 45 Q CB -0.343 28.472 28.738 0.129 0.000 0.898 45 Q HN 0.735 nan 8.270 nan 0.000 0.424 46 I N 1.225 121.868 120.570 0.122 0.000 2.163 46 I HA -0.319 3.851 4.170 0.000 0.000 0.243 46 I C 1.768 178.007 176.117 0.204 0.000 1.085 46 I CA 1.200 62.606 61.300 0.177 0.000 1.347 46 I CB -0.324 37.734 38.000 0.097 0.000 1.044 46 I HN 0.163 nan 8.210 nan 0.000 0.408 47 D N 0.636 121.155 120.400 0.198 0.000 2.133 47 D HA -0.190 4.450 4.640 0.000 0.000 0.195 47 D C 2.377 178.704 176.300 0.044 0.000 0.997 47 D CA 1.368 55.472 54.000 0.172 0.000 0.840 47 D CB -0.234 40.681 40.800 0.192 0.000 0.947 47 D HN 0.347 nan 8.370 nan 0.000 0.452 48 R N -0.714 119.757 120.500 -0.048 0.000 2.073 48 R HA -0.075 4.265 4.340 0.000 0.000 0.229 48 R C 2.452 178.593 176.300 -0.266 0.000 1.120 48 R CA 0.945 56.913 56.100 -0.221 0.000 0.967 48 R CB -0.353 29.709 30.300 -0.396 0.000 0.862 48 R HN 0.312 nan 8.270 nan 0.000 0.436 49 W N 0.902 122.199 121.300 -0.006 0.000 2.467 49 W HA 0.003 4.663 4.660 0.000 0.000 0.275 49 W C 1.866 178.317 176.519 -0.112 0.000 1.239 49 W CA 0.188 57.503 57.345 -0.051 0.000 1.266 49 W CB -0.084 29.361 29.460 -0.025 0.000 1.112 49 W HN 0.022 nan 8.180 nan 0.000 0.576 50 L N -0.224 121.076 121.223 0.129 0.000 2.056 50 L HA -0.148 4.192 4.340 0.000 0.000 0.207 50 L C 2.666 179.523 176.870 -0.022 0.000 1.078 50 L CA 1.196 56.060 54.840 0.040 0.000 0.749 50 L CB -1.080 41.023 42.059 0.073 0.000 0.901 50 L HN -0.011 nan 8.230 nan 0.000 0.433 51 A N -0.413 122.392 122.820 -0.024 0.000 1.877 51 A HA -0.203 4.117 4.320 0.000 0.000 0.216 51 A C 2.187 179.742 177.584 -0.047 0.000 1.186 51 A CA 1.390 53.401 52.037 -0.044 0.000 0.620 51 A CB -0.408 18.561 19.000 -0.052 0.000 0.822 51 A HN 0.348 nan 8.150 nan 0.000 0.443 52 E N -0.619 119.550 120.200 -0.052 0.000 2.118 52 E HA -0.194 4.156 4.350 0.000 0.000 0.195 52 E C 1.646 178.203 176.600 -0.071 0.000 0.992 52 E CA 1.465 57.862 56.400 -0.004 0.000 0.804 52 E CB -0.297 29.446 29.700 0.072 0.000 0.741 52 E HN 0.640 nan 8.360 nan 0.000 0.458 53 C N 0.051 119.198 119.300 -0.255 0.000 2.673 53 C HA 0.277 4.737 4.460 0.000 0.000 0.274 53 C C 1.434 176.346 174.990 -0.130 0.000 1.276 53 C CA 0.291 59.067 59.018 -0.403 0.000 1.701 53 C CB -0.728 26.674 27.740 -0.562 0.000 1.836 53 C HN 0.607 nan 8.230 nan 0.000 0.596 54 G N 1.297 110.053 108.800 -0.074 0.000 2.160 54 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 54 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 54 G C 0.104 174.939 174.900 -0.108 0.000 1.022 54 G CA 0.576 45.640 45.100 -0.061 0.000 0.741 54 G HN 0.581 nan 8.290 nan 0.000 0.508 55 S N -0.726 114.912 115.700 -0.102 0.000 2.874 55 S HA 0.831 5.301 4.470 0.000 0.000 0.318 55 S C -0.734 173.829 174.600 -0.061 0.000 1.109 55 S CA 0.698 58.830 58.200 -0.114 0.000 0.878 55 S CB 1.716 64.875 63.200 -0.068 0.000 1.307 55 S HN 1.126 nan 8.310 nan 0.000 0.592 56 D N -1.181 119.220 120.400 0.001 0.000 2.738 56 D HA 0.216 4.856 4.640 0.000 0.000 0.308 56 D C -0.025 176.290 176.300 0.025 0.000 1.311 56 D CA -0.624 53.390 54.000 0.023 0.000 0.799 56 D CB 0.176 40.984 40.800 0.014 0.000 1.332 56 D HN 0.498 nan 8.370 nan 0.000 0.441 57 K N -0.659 119.688 120.400 -0.088 0.000 2.280 57 K HA 0.009 4.329 4.320 0.000 0.000 0.202 57 K C 1.351 177.786 176.600 -0.275 0.000 1.047 57 K CA 1.271 57.393 56.287 -0.274 0.000 0.942 57 K CB -0.322 31.687 32.500 -0.819 0.000 0.739 57 K HN 0.341 nan 8.250 nan 0.000 0.457 58 A N 1.183 123.889 122.820 -0.190 0.000 2.238 58 A HA 0.012 4.332 4.320 0.000 0.000 0.208 58 A C 0.117 177.471 177.584 -0.384 0.000 1.177 58 A CA 0.294 52.175 52.037 -0.259 0.000 0.804 58 A CB -0.407 18.451 19.000 -0.237 0.000 0.823 58 A HN 0.466 nan 8.150 nan 0.000 0.482 59 H N -1.715 117.294 119.070 -0.101 0.000 2.665 59 H HA 0.353 4.909 4.556 0.000 0.000 0.248 59 H C -0.697 174.600 175.328 -0.052 0.000 1.175 59 H CA -0.342 55.665 56.048 -0.068 0.000 0.952 59 H CB 0.577 30.303 29.762 -0.061 0.000 1.883 59 H HN 0.123 nan 8.280 nan 0.000 0.623 60 V N 1.812 121.738 119.914 0.020 0.000 2.509 60 V HA 0.068 4.188 4.120 0.000 0.000 0.284 60 V C 1.106 177.215 176.094 0.024 0.000 1.047 60 V CA -0.045 62.279 62.300 0.041 0.000 0.952 60 V CB 1.560 33.440 31.823 0.096 0.000 0.988 60 V HN 0.497 nan 8.190 nan 0.000 0.469 61 L N 2.155 123.387 121.223 0.016 0.000 2.221 61 L HA 0.350 4.690 4.340 0.000 0.000 0.202 61 L C 0.383 177.275 176.870 0.037 0.000 1.074 61 L CA 0.729 55.573 54.840 0.008 0.000 0.795 61 L CB 0.221 42.264 42.059 -0.026 0.000 0.960 61 L HN 0.654 nan 8.230 nan 0.000 0.458 62 D N -0.634 119.796 120.400 0.050 0.000 2.947 62 D HA 0.597 5.237 4.640 0.000 0.000 0.224 62 D C -1.363 174.993 176.300 0.093 0.000 1.230 62 D CA -0.154 53.884 54.000 0.062 0.000 0.871 62 D CB 2.137 42.959 40.800 0.037 0.000 1.671 62 D HN 0.079 nan 8.370 nan 0.000 0.507 63 A N 2.488 125.364 122.820 0.094 0.000 2.359 63 A HA 0.633 4.953 4.320 0.000 0.000 0.303 63 A C -1.287 176.250 177.584 -0.078 0.000 1.066 63 A CA -0.621 51.458 52.037 0.070 0.000 0.730 63 A CB 1.433 20.568 19.000 0.225 0.000 1.211 63 A HN 0.371 nan 8.150 nan 0.000 0.439 64 V N 4.012 123.847 119.914 -0.131 0.000 2.370 64 V HA 0.387 4.507 4.120 0.000 0.000 0.283 64 V C -0.321 175.497 176.094 -0.460 0.000 1.023 64 V CA -0.107 62.003 62.300 -0.317 0.000 0.857 64 V CB 1.034 32.656 31.823 -0.335 0.000 0.985 64 V HN 0.718 nan 8.190 nan 0.000 0.443 65 I N 5.641 125.916 120.570 -0.493 0.000 2.330 65 I HA 0.413 4.583 4.170 0.000 0.000 0.289 65 I C -1.031 174.844 176.117 -0.402 0.000 1.001 65 I CA -0.520 60.543 61.300 -0.395 0.000 1.193 65 I CB 1.075 38.865 38.000 -0.350 0.000 1.345 65 I HN 0.474 nan 8.210 nan 0.000 0.461 66 Y N 6.562 126.836 120.300 -0.043 0.000 2.335 66 Y HA 0.555 5.105 4.550 0.000 0.000 0.339 66 Y C -0.100 175.798 175.900 -0.004 0.000 0.987 66 Y CA -0.599 57.491 58.100 -0.017 0.000 1.140 66 Y CB 1.031 39.488 38.460 -0.005 0.000 1.173 66 Y HN 0.348 nan 8.280 nan 0.000 0.486 67 L N 3.696 125.004 121.223 0.141 0.000 2.325 67 L HA 0.497 4.837 4.340 0.000 0.000 0.278 67 L C 1.510 178.441 176.870 0.102 0.000 1.023 67 L CA -0.785 54.118 54.840 0.104 0.000 0.811 67 L CB 1.986 44.095 42.059 0.083 0.000 1.249 67 L HN 0.685 nan 8.230 nan 0.000 0.431 68 R N 0.669 121.225 120.500 0.093 0.000 2.092 68 R HA -0.085 4.255 4.340 0.000 0.000 0.231 68 R C 0.240 176.572 176.300 0.053 0.000 1.119 68 R CA 1.326 57.470 56.100 0.074 0.000 0.970 68 R CB 0.283 30.630 30.300 0.077 0.000 0.864 68 R HN 0.717 nan 8.270 nan 0.000 0.440 72 D N 0.086 120.539 120.400 0.089 0.000 2.340 72 D HA 0.170 4.810 4.640 0.000 0.000 0.217 72 D C 1.412 177.776 176.300 0.106 0.000 1.081 72 D CA -0.467 53.582 54.000 0.081 0.000 0.842 72 D CB 0.300 41.138 40.800 0.064 0.000 0.934 72 D HN 0.290 nan 8.370 nan 0.000 0.511 73 Y N 2.330 122.625 120.300 -0.007 0.000 2.081 73 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 73 Y C 2.259 178.154 175.900 -0.008 0.000 1.163 73 Y CA 1.960 60.049 58.100 -0.019 0.000 1.135 73 Y CB -0.367 38.080 38.460 -0.023 0.000 0.970 73 Y HN 0.020 nan 8.280 nan 0.000 0.498 74 A N -0.056 122.760 122.820 -0.007 0.000 1.930 74 A HA -0.122 4.198 4.320 0.000 0.000 0.217 74 A C 1.553 179.098 177.584 -0.064 0.000 1.175 74 A CA 0.967 52.957 52.037 -0.080 0.000 0.627 74 A CB -0.795 18.212 19.000 0.011 0.000 0.815 74 A HN 0.603 nan 8.150 nan 0.000 0.443 78 G N 1.483 110.293 108.800 0.018 0.000 2.446 78 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 78 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 78 G C 1.421 176.365 174.900 0.072 0.000 1.168 78 G CA 1.772 46.896 45.100 0.039 0.000 0.771 78 G HN 0.164 nan 8.290 nan 0.000 0.551 79 V N 0.159 120.123 119.914 0.082 0.000 2.379 79 V HA -0.105 4.015 4.120 0.000 0.000 0.245 79 V C 2.307 178.501 176.094 0.166 0.000 1.044 79 V CA 1.569 63.925 62.300 0.094 0.000 1.036 79 V CB -0.710 31.144 31.823 0.053 0.000 0.664 79 V HN 0.651 nan 8.190 nan 0.000 0.453 80 W N 1.742 123.053 121.300 0.018 0.000 2.317 80 W HA -0.237 4.423 4.660 0.000 0.000 0.318 80 W C 2.027 178.638 176.519 0.153 0.000 1.227 80 W CA 2.325 59.722 57.345 0.088 0.000 1.269 80 W CB -0.393 29.074 29.460 0.012 0.000 1.155 80 W HN 0.347 nan 8.180 nan 0.000 0.484 81 D N 0.455 120.972 120.400 0.195 0.000 2.149 81 D HA -0.137 4.503 4.640 0.000 0.000 0.198 81 D C 2.296 178.585 176.300 -0.019 0.000 0.990 81 D CA 2.047 56.087 54.000 0.067 0.000 0.839 81 D CB -0.743 40.118 40.800 0.102 0.000 0.948 81 D HN 0.211 nan 8.370 nan 0.000 0.460 82 A N -0.453 122.383 122.820 0.026 0.000 2.016 82 A HA -0.077 4.244 4.320 0.000 0.000 0.217 82 A C 2.023 179.613 177.584 0.010 0.000 1.162 82 A CA 0.729 52.774 52.037 0.014 0.000 0.662 82 A CB -0.855 18.169 19.000 0.040 0.000 0.812 82 A HN 0.388 nan 8.150 nan 0.000 0.450 83 W N -0.079 121.104 121.300 -0.195 0.000 2.523 83 W HA 0.219 4.879 4.660 0.000 0.000 0.278 83 W C 0.593 176.927 176.519 -0.307 0.000 1.236 83 W CA 0.711 57.920 57.345 -0.226 0.000 1.306 83 W CB -0.178 29.144 29.460 -0.230 0.000 1.101 83 W HN -0.005 nan 8.180 nan 0.000 0.577 84 V N 2.593 122.228 119.914 -0.465 0.000 2.843 84 V HA 0.351 4.471 4.120 0.000 0.000 0.305 84 V C 0.494 176.272 176.094 -0.528 0.000 1.065 84 V CA 0.005 61.880 62.300 -0.709 0.000 1.116 84 V CB 0.609 32.046 31.823 -0.643 0.000 0.968 84 V HN 0.131 nan 8.190 nan 0.000 0.487 85 A N 6.054 128.561 122.820 -0.522 0.000 2.354 85 A HA 0.695 5.015 4.320 0.000 0.000 0.281 85 A C 0.525 177.964 177.584 -0.241 0.000 1.174 85 A CA 0.104 51.929 52.037 -0.353 0.000 0.828 85 A CB 0.089 18.884 19.000 -0.341 0.000 1.099 85 A HN 1.588 nan 8.150 nan 0.000 0.516 86 A N 2.277 124.987 122.820 -0.184 0.000 2.546 86 A HA 0.462 4.783 4.320 0.000 0.000 0.243 86 A C 1.671 179.187 177.584 -0.113 0.000 1.063 86 A CA 0.784 52.745 52.037 -0.127 0.000 0.757 86 A CB -0.593 18.347 19.000 -0.100 0.000 0.991 86 A HN 2.697 nan 8.150 nan 0.000 0.503 87 G N 2.112 110.859 108.800 -0.088 0.000 2.212 87 G HA2 -0.289 3.671 3.960 0.000 0.000 0.266 87 G HA3 -0.289 3.671 3.960 0.000 0.000 0.266 87 G C 0.589 175.436 174.900 -0.089 0.000 0.978 87 G CA 0.804 45.858 45.100 -0.075 0.000 0.632 87 G HN 0.930 nan 8.290 nan 0.000 0.537 88 R N 0.970 121.399 120.500 -0.119 0.000 2.734 88 R HA 0.284 4.624 4.340 0.000 0.000 0.395 88 R C 0.333 176.552 176.300 -0.134 0.000 1.096 88 R CA 0.393 56.409 56.100 -0.139 0.000 1.071 88 R CB 0.517 30.698 30.300 -0.198 0.000 1.348 88 R HN 0.436 nan 8.270 nan 0.000 0.600 89 T N -0.298 114.206 114.554 -0.082 0.000 2.869 89 T HA 0.369 4.719 4.350 0.000 0.000 0.295 89 T C -1.428 173.294 174.700 0.036 0.000 0.987 89 T CA -1.254 60.828 62.100 -0.030 0.000 1.109 89 T CB 1.305 70.190 68.868 0.029 0.000 0.932 89 T HN 0.015 nan 8.240 nan 0.000 0.518 90 P HA 0.473 nan 4.420 nan 0.000 0.282 90 P C -0.520 176.862 177.300 0.136 0.000 1.287 90 P CA -0.789 62.383 63.100 0.120 0.000 0.792 90 P CB 0.412 32.224 31.700 0.186 0.000 1.163 91 A N 0.730 123.606 122.820 0.093 0.000 2.425 91 A HA 0.373 4.693 4.320 0.000 0.000 0.249 91 A C 0.382 178.012 177.584 0.075 0.000 1.084 91 A CA 0.003 52.083 52.037 0.070 0.000 0.781 91 A CB -0.282 18.744 19.000 0.042 0.000 1.019 91 A HN 0.578 nan 8.150 nan 0.000 0.490 92 R N 0.794 121.315 120.500 0.036 0.000 2.604 92 R HA 0.623 4.963 4.340 0.000 0.000 0.281 92 R C -1.295 174.959 176.300 -0.077 0.000 1.020 92 R CA -0.265 55.814 56.100 -0.035 0.000 0.899 92 R CB 2.052 32.317 30.300 -0.059 0.000 1.205 92 R HN 1.012 nan 8.270 nan 0.000 0.450 93 A N 2.506 125.245 122.820 -0.136 0.000 2.422 93 A HA 0.556 4.876 4.320 0.000 0.000 0.302 93 A C -1.519 175.941 177.584 -0.208 0.000 1.041 93 A CA -0.617 51.337 52.037 -0.138 0.000 0.708 93 A CB 1.552 20.483 19.000 -0.115 0.000 1.257 93 A HN 0.767 nan 8.150 nan 0.000 0.414 94 C N 3.390 122.600 119.300 -0.150 0.000 2.364 94 C HA 0.852 5.313 4.460 0.000 0.000 0.324 94 C C -0.471 174.453 174.990 -0.110 0.000 1.234 94 C CA 0.097 59.033 59.018 -0.137 0.000 1.417 94 C CB -0.147 27.596 27.740 0.006 0.000 2.101 94 C HN 1.563 nan 8.230 nan 0.000 0.466 95 V N 2.910 122.764 119.914 -0.099 0.000 3.114 95 V HA 0.636 4.756 4.120 0.000 0.000 0.308 95 V C -0.760 175.363 176.094 0.048 0.000 1.168 95 V CA -0.617 61.666 62.300 -0.029 0.000 1.015 95 V CB 1.813 33.641 31.823 0.009 0.000 1.050 95 V HN 0.891 nan 8.190 nan 0.000 0.433 96 E N 1.466 121.692 120.200 0.043 0.000 2.089 96 E HA 0.697 5.047 4.350 0.000 0.000 0.284 96 E C -0.407 176.242 176.600 0.082 0.000 1.023 96 E CA -0.217 56.219 56.400 0.060 0.000 0.819 96 E CB 1.147 30.858 29.700 0.020 0.000 1.076 96 E HN 1.246 nan 8.360 nan 0.000 0.396 97 A N 5.053 127.938 122.820 0.108 0.000 2.486 97 A HA 0.489 4.809 4.320 0.000 0.000 0.300 97 A C -0.667 176.938 177.584 0.036 0.000 1.048 97 A CA -0.826 51.243 52.037 0.054 0.000 0.696 97 A CB 1.185 20.195 19.000 0.017 0.000 1.278 97 A HN 0.691 nan 8.150 nan 0.000 0.405 98 R N 0.757 121.263 120.500 0.009 0.000 2.641 98 R HA 0.542 4.882 4.340 0.000 0.000 0.269 98 R C -0.567 175.735 176.300 0.004 0.000 1.074 98 R CA -0.042 56.065 56.100 0.012 0.000 1.133 98 R CB 0.352 30.648 30.300 -0.007 0.000 1.029 98 R HN 0.635 nan 8.270 nan 0.000 0.488 99 L N 0.244 121.493 121.223 0.044 0.000 2.299 99 L HA 0.427 4.767 4.340 0.000 0.000 0.268 99 L C 1.405 178.294 176.870 0.032 0.000 1.012 99 L CA -0.731 54.167 54.840 0.097 0.000 0.816 99 L CB 0.998 43.222 42.059 0.274 0.000 1.355 99 L HN 0.688 nan 8.230 nan 0.000 0.457 100 A N -0.148 122.721 122.820 0.081 0.000 1.978 100 A HA -0.033 4.287 4.320 0.000 0.000 0.220 100 A C 1.018 178.340 177.584 -0.436 0.000 1.170 100 A CA 1.293 53.254 52.037 -0.126 0.000 0.636 100 A CB -0.294 18.717 19.000 0.018 0.000 0.810 100 A HN 0.640 nan 8.150 nan 0.000 0.448 101 R N -1.674 118.322 120.500 -0.839 0.000 2.740 101 R HA 0.361 4.701 4.340 0.000 0.000 0.282 101 R C -2.355 173.651 176.300 -0.491 0.000 0.969 101 R CA -2.024 53.566 56.100 -0.851 0.000 0.918 101 R CB 1.024 30.486 30.300 -1.397 0.000 1.175 101 R HN -0.033 nan 8.270 nan 0.000 0.464 102 P HA -0.108 nan 4.420 nan 0.000 0.220 102 P C 0.093 177.347 177.300 -0.077 0.000 1.148 102 P CA 1.141 64.157 63.100 -0.140 0.000 0.803 102 P CB 0.378 32.012 31.700 -0.110 0.000 0.782 103 E N -2.128 118.004 120.200 -0.114 0.000 2.371 103 E HA -0.068 4.282 4.350 0.000 0.000 0.194 103 E C 0.100 176.820 176.600 0.201 0.000 1.012 103 E CA 0.265 56.681 56.400 0.026 0.000 0.860 103 E CB -0.516 29.203 29.700 0.032 0.000 0.811 103 E HN 0.263 nan 8.360 nan 0.000 0.502 104 W N 1.729 123.031 121.300 0.003 0.000 2.419 104 W HA 0.230 4.890 4.660 0.000 0.000 0.312 104 W C 0.966 177.490 176.519 0.008 0.000 1.323 104 W CA -0.772 56.577 57.345 0.005 0.000 1.293 104 W CB 0.144 29.604 29.460 -0.000 0.000 1.324 104 W HN 0.056 nan 8.180 nan 0.000 0.512 105 R N 1.625 122.255 120.500 0.216 0.000 2.308 105 R HA 0.232 4.572 4.340 0.000 0.000 0.202 105 R C -0.281 176.081 176.300 0.103 0.000 0.898 105 R CA 0.048 56.226 56.100 0.130 0.000 1.046 105 R CB 0.971 31.326 30.300 0.091 0.000 1.026 105 R HN 0.188 nan 8.270 nan 0.000 0.512 106 V N 0.767 120.736 119.914 0.091 0.000 2.891 106 V HA 0.298 4.418 4.120 0.000 0.000 0.304 106 V C -1.939 174.172 176.094 0.028 0.000 1.171 106 V CA -0.728 61.605 62.300 0.055 0.000 0.943 106 V CB 2.451 34.281 31.823 0.012 0.000 1.037 106 V HN 0.118 nan 8.190 nan 0.000 0.427 107 E N 5.409 125.656 120.200 0.078 0.000 2.246 107 E HA 0.630 4.980 4.350 0.000 0.000 0.266 107 E C -1.663 175.001 176.600 0.107 0.000 0.880 107 E CA -0.648 55.795 56.400 0.072 0.000 0.762 107 E CB 1.947 31.718 29.700 0.118 0.000 1.180 107 E HN 0.718 nan 8.360 nan 0.000 0.416 108 I N 3.923 124.510 120.570 0.028 0.000 2.406 108 I HA 0.365 4.535 4.170 0.000 0.000 0.290 108 I C -0.221 175.920 176.117 0.041 0.000 0.999 108 I CA -0.803 60.498 61.300 0.002 0.000 1.124 108 I CB 1.753 39.736 38.000 -0.029 0.000 1.289 108 I HN 0.258 nan 8.210 nan 0.000 0.441 109 K N 6.853 127.280 120.400 0.045 0.000 2.307 109 K HA 0.574 4.894 4.320 0.000 0.000 0.263 109 K C -1.205 175.440 176.600 0.075 0.000 0.973 109 K CA -0.648 55.690 56.287 0.084 0.000 0.846 109 K CB 1.481 34.070 32.500 0.150 0.000 1.100 109 K HN 0.447 nan 8.250 nan 0.000 0.438 110 I N 2.925 123.550 120.570 0.092 0.000 2.474 110 I HA 0.268 4.438 4.170 0.000 0.000 0.294 110 I C -0.123 176.027 176.117 0.055 0.000 1.005 110 I CA -0.535 60.822 61.300 0.095 0.000 1.113 110 I CB 2.057 40.129 38.000 0.120 0.000 1.289 110 I HN 0.524 nan 8.210 nan 0.000 0.436 111 T N 5.225 119.781 114.554 0.004 0.000 2.812 111 T HA 0.783 5.133 4.350 0.000 0.000 0.282 111 T C -0.071 174.550 174.700 -0.133 0.000 0.990 111 T CA -0.463 61.540 62.100 -0.162 0.000 0.960 111 T CB 2.019 70.766 68.868 -0.202 0.000 0.948 111 T HN 0.772 nan 8.240 nan 0.000 0.438 112 A N 2.415 125.125 122.820 -0.184 0.000 2.475 112 A HA 0.975 5.295 4.320 0.000 0.000 0.281 112 A C -0.741 176.773 177.584 -0.117 0.000 1.263 112 A CA -0.846 51.136 52.037 -0.092 0.000 0.776 112 A CB 1.178 20.164 19.000 -0.023 0.000 1.347 112 A HN 0.958 nan 8.150 nan 0.000 0.443 113 V N -1.919 117.971 119.914 -0.040 0.000 2.680 113 V HA 0.600 4.720 4.120 0.000 0.000 0.309 113 V C -0.283 175.782 176.094 -0.049 0.000 1.052 113 V CA -1.127 61.151 62.300 -0.038 0.000 0.908 113 V CB 1.262 33.087 31.823 0.002 0.000 1.001 113 V HN 0.843 nan 8.190 nan 0.000 0.431 114 K N 2.371 122.733 120.400 -0.062 0.000 2.485 114 K HA 0.222 4.542 4.320 0.000 0.000 0.277 114 K C 0.224 176.737 176.600 -0.145 0.000 0.990 114 K CA -0.044 56.190 56.287 -0.089 0.000 0.994 114 K CB 0.419 32.893 32.500 -0.044 0.000 0.906 114 K HN 0.667 nan 8.250 nan 0.000 0.488 115 R N 2.375 122.727 120.500 -0.246 0.000 2.442 115 R HA 0.011 4.351 4.340 0.000 0.000 0.291 115 R C -0.304 175.921 176.300 -0.125 0.000 1.069 115 R CA -0.386 55.541 56.100 -0.288 0.000 1.022 115 R CB 0.337 30.423 30.300 -0.355 0.000 0.976 115 R HN 0.523 nan 8.270 nan 0.000 0.443 116 D N 1.342 121.697 120.400 -0.076 0.000 2.414 116 D HA 0.126 4.766 4.640 0.000 0.000 0.242 116 D C 0.213 176.494 176.300 -0.032 0.000 1.129 116 D CA 0.357 54.336 54.000 -0.036 0.000 0.885 116 D CB 1.065 41.857 40.800 -0.014 0.000 1.198 116 D HN 0.534 nan 8.370 nan 0.000 0.437 117 A N 0.000 122.808 122.820 -0.019 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 117 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486