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 1dco_1_F DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.312 175.328 -0.027 0.000 0.993 6 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 6 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 7 R N 1.149 121.708 120.500 0.098 0.000 3.033 7 R HA -0.105 4.236 4.340 0.000 0.000 0.215 7 R C -0.560 175.759 176.300 0.031 0.000 0.815 7 R CA 0.373 56.498 56.100 0.041 0.000 1.002 7 R CB -0.294 30.038 30.300 0.055 0.000 0.962 7 R HN 0.402 nan 8.270 nan 0.000 0.382 8 L N 4.551 125.778 121.223 0.008 0.000 2.410 8 L HA 0.108 4.449 4.340 0.000 0.000 0.273 8 L C 0.580 177.456 176.870 0.010 0.000 1.144 8 L CA -0.067 54.775 54.840 0.004 0.000 0.863 8 L CB 0.999 43.056 42.059 -0.004 0.000 1.140 8 L HN 0.800 nan 8.230 nan 0.000 0.463 9 S N 2.223 117.928 115.700 0.009 0.000 2.537 9 S HA 0.334 4.804 4.470 0.000 0.000 0.275 9 S C 1.220 175.824 174.600 0.007 0.000 1.272 9 S CA -0.272 57.933 58.200 0.009 0.000 1.050 9 S CB 1.821 65.025 63.200 0.008 0.000 0.961 9 S HN 0.735 nan 8.310 nan 0.000 0.496 10 A N 2.923 125.748 122.820 0.008 0.000 2.016 10 A HA -0.297 4.023 4.320 0.000 0.000 0.225 10 A C 1.852 179.441 177.584 0.007 0.000 1.230 10 A CA 2.496 54.538 52.037 0.009 0.000 0.678 10 A CB -1.228 17.778 19.000 0.009 0.000 0.826 10 A HN 0.970 nan 8.150 nan 0.000 0.484 11 E N -0.388 119.815 120.200 0.006 0.000 2.208 11 E HA -0.111 4.240 4.350 0.000 0.000 0.193 11 E C 1.826 178.427 176.600 0.002 0.000 0.988 11 E CA 1.316 57.719 56.400 0.004 0.000 0.828 11 E CB -0.138 29.564 29.700 0.003 0.000 0.763 11 E HN 0.860 nan 8.360 nan 0.000 0.478 12 E N 0.449 120.650 120.200 0.001 0.000 2.190 12 E HA 0.053 4.403 4.350 0.000 0.000 0.191 12 E C 1.946 178.545 176.600 -0.002 0.000 0.978 12 E CA 0.070 56.469 56.400 -0.002 0.000 0.839 12 E CB 0.050 29.747 29.700 -0.005 0.000 0.787 12 E HN 0.090 nan 8.360 nan 0.000 0.473 13 R N 1.035 121.536 120.500 0.002 0.000 2.081 13 R HA -0.140 4.200 4.340 0.000 0.000 0.235 13 R C 2.310 178.615 176.300 0.008 0.000 1.131 13 R CA 1.884 57.987 56.100 0.005 0.000 0.960 13 R CB -0.618 29.688 30.300 0.011 0.000 0.856 13 R HN 0.352 nan 8.270 nan 0.000 0.436 14 D N 0.528 120.933 120.400 0.008 0.000 2.378 14 D HA -0.128 4.512 4.640 0.000 0.000 0.222 14 D C 1.599 177.903 176.300 0.008 0.000 0.980 14 D CA 1.103 55.109 54.000 0.010 0.000 0.907 14 D CB -0.181 40.625 40.800 0.010 0.000 0.899 14 D HN 0.603 nan 8.370 nan 0.000 0.527 15 Q N -1.544 118.258 119.800 0.004 0.000 2.280 15 Q HA 0.282 4.622 4.340 0.000 0.000 0.244 15 Q C 1.763 177.762 176.000 -0.001 0.000 0.847 15 Q CA -0.081 55.723 55.803 0.002 0.000 0.945 15 Q CB 0.273 29.011 28.738 0.000 0.000 1.115 15 Q HN 0.468 nan 8.270 nan 0.000 0.513 16 L N 0.000 121.220 121.223 -0.005 0.000 2.316 16 L HA 0.165 4.505 4.340 0.000 0.000 0.207 16 L C 2.097 178.958 176.870 -0.014 0.000 1.070 16 L CA 0.266 55.098 54.840 -0.014 0.000 0.820 16 L CB 0.056 42.101 42.059 -0.024 0.000 0.992 16 L HN 0.135 nan 8.230 nan 0.000 0.466 17 L N 0.069 121.290 121.223 -0.003 0.000 2.127 17 L HA -0.015 4.325 4.340 0.000 0.000 0.203 17 L C -0.399 176.488 176.870 0.027 0.000 1.080 17 L CA 0.836 55.681 54.840 0.009 0.000 0.768 17 L CB -1.171 40.901 42.059 0.023 0.000 0.924 17 L HN 0.113 nan 8.230 nan 0.000 0.444 18 P HA -0.226 nan 4.420 nan 0.000 0.219 18 P C 0.765 178.090 177.300 0.040 0.000 1.153 18 P CA 1.645 64.764 63.100 0.032 0.000 0.865 18 P CB -0.276 31.438 31.700 0.023 0.000 0.788 19 N N -0.556 118.164 118.700 0.033 0.000 2.062 19 N HA -0.072 4.669 4.740 0.000 0.000 0.191 19 N C 1.938 177.490 175.510 0.071 0.000 1.042 19 N CA 1.047 54.122 53.050 0.041 0.000 0.845 19 N CB -0.786 37.717 38.487 0.027 0.000 1.024 19 N HN 0.178 nan 8.380 nan 0.000 0.424 20 L N 1.349 122.611 121.223 0.065 0.000 2.043 20 L HA -0.163 4.178 4.340 0.000 0.000 0.212 20 L C 2.701 179.725 176.870 0.257 0.000 1.075 20 L CA 1.205 56.121 54.840 0.127 0.000 0.752 20 L CB -0.365 41.661 42.059 -0.055 0.000 0.891 20 L HN 0.153 nan 8.230 nan 0.000 0.432 21 R N -0.340 120.264 120.500 0.173 0.000 2.105 21 R HA -0.183 4.157 4.340 0.000 0.000 0.239 21 R C 2.304 178.672 176.300 0.112 0.000 1.135 21 R CA 1.424 57.617 56.100 0.156 0.000 0.967 21 R CB -0.433 29.928 30.300 0.100 0.000 0.861 21 R HN 0.387 nan 8.270 nan 0.000 0.442 22 A N -0.050 122.825 122.820 0.092 0.000 2.121 22 A HA -0.053 4.267 4.320 0.000 0.000 0.218 22 A C 1.845 179.462 177.584 0.055 0.000 1.154 22 A CA 0.921 52.993 52.037 0.059 0.000 0.679 22 A CB 0.181 19.211 19.000 0.050 0.000 0.795 22 A HN 0.203 nan 8.150 nan 0.000 0.458 23 V N -1.462 118.511 119.914 0.097 0.000 3.319 23 V HA 0.458 4.579 4.120 0.000 0.000 0.317 23 V C 1.253 177.354 176.094 0.013 0.000 1.411 23 V CA 1.098 63.447 62.300 0.083 0.000 1.112 23 V CB -0.054 31.850 31.823 0.134 0.000 1.031 23 V HN 1.021 nan 8.190 nan 0.000 0.448 24 G N -0.762 108.027 108.800 -0.018 0.000 2.255 24 G HA2 -0.230 3.730 3.960 0.000 0.000 0.196 24 G HA3 -0.230 3.730 3.960 0.000 0.000 0.196 24 G C -0.151 174.608 174.900 -0.236 0.000 0.998 24 G CA -0.261 44.724 45.100 -0.192 0.000 0.656 24 G HN 0.411 nan 8.290 nan 0.000 0.490 25 W N 2.347 123.623 121.300 -0.040 0.000 2.368 25 W HA 0.629 5.289 4.660 0.000 0.000 0.316 25 W C 0.361 176.903 176.519 0.038 0.000 1.375 25 W CA -0.216 57.133 57.345 0.005 0.000 1.261 25 W CB 0.482 29.967 29.460 0.043 0.000 1.298 25 W HN -0.020 nan 8.180 nan 0.000 0.539 26 N N 2.520 121.381 118.700 0.269 0.000 2.319 26 N HA 0.204 4.944 4.740 0.000 0.000 0.305 26 N C -0.980 174.686 175.510 0.260 0.000 1.103 26 N CA -0.776 52.404 53.050 0.217 0.000 0.815 26 N CB 1.572 40.143 38.487 0.140 0.000 1.288 26 N HN 0.444 nan 8.380 nan 0.000 0.493 27 E N 1.411 121.718 120.200 0.179 0.000 2.223 27 E HA 0.210 4.560 4.350 0.000 0.000 0.282 27 E C -0.042 176.622 176.600 0.108 0.000 1.046 27 E CA -0.331 56.157 56.400 0.146 0.000 0.857 27 E CB 1.056 30.817 29.700 0.102 0.000 1.055 27 E HN 0.288 nan 8.360 nan 0.000 0.409 28 L N 3.219 124.506 121.223 0.106 0.000 2.453 28 L HA 0.040 4.380 4.340 0.000 0.000 0.272 28 L C 0.687 177.580 176.870 0.038 0.000 1.182 28 L CA 0.255 55.126 54.840 0.052 0.000 0.858 28 L CB 0.331 42.420 42.059 0.049 0.000 1.120 28 L HN 0.445 nan 8.230 nan 0.000 0.474 29 E N 2.458 122.667 120.200 0.016 0.000 1.993 29 E HA 0.325 4.676 4.350 0.000 0.000 0.271 29 E C 0.633 177.237 176.600 0.006 0.000 1.008 29 E CA 0.211 56.619 56.400 0.013 0.000 0.814 29 E CB 0.928 30.632 29.700 0.007 0.000 1.098 29 E HN 0.821 nan 8.360 nan 0.000 0.407 30 G N 3.811 112.618 108.800 0.011 0.000 2.273 30 G HA2 -0.161 3.799 3.960 0.000 0.000 0.162 30 G HA3 -0.161 3.799 3.960 0.000 0.000 0.162 30 G C 0.299 175.206 174.900 0.011 0.000 1.006 30 G CA -0.235 44.869 45.100 0.007 0.000 0.704 30 G HN 0.409 nan 8.290 nan 0.000 0.487 31 R N 0.362 120.873 120.500 0.020 0.000 2.563 31 R HA 0.350 4.690 4.340 0.000 0.000 0.262 31 R C -2.076 174.248 176.300 0.041 0.000 1.128 31 R CA -0.726 55.390 56.100 0.027 0.000 0.969 31 R CB 1.131 31.449 30.300 0.030 0.000 1.251 31 R HN 0.019 nan 8.270 nan 0.000 0.442 32 D N 3.010 123.433 120.400 0.038 0.000 2.441 32 D HA 0.413 5.053 4.640 0.000 0.000 0.243 32 D C -1.235 175.105 176.300 0.065 0.000 1.257 32 D CA 0.757 54.784 54.000 0.044 0.000 1.027 32 D CB 0.553 41.370 40.800 0.028 0.000 1.084 32 D HN 0.657 nan 8.370 nan 0.000 0.514 33 A N 2.851 125.727 122.820 0.094 0.000 2.586 33 A HA 0.565 4.886 4.320 0.000 0.000 0.291 33 A C -0.922 176.779 177.584 0.194 0.000 1.062 33 A CA -0.888 51.232 52.037 0.137 0.000 0.666 33 A CB 0.716 19.804 19.000 0.147 0.000 1.281 33 A HN 0.407 nan 8.150 nan 0.000 0.421 34 I N -1.866 118.866 120.570 0.270 0.000 2.693 34 I HA 0.962 5.132 4.170 0.000 0.000 0.303 34 I C -1.005 175.499 176.117 0.645 0.000 1.025 34 I CA -0.810 60.742 61.300 0.419 0.000 1.086 34 I CB 1.947 40.186 38.000 0.397 0.000 1.268 34 I HN 0.658 nan 8.210 nan 0.000 0.440 35 F N 3.733 123.946 119.950 0.438 0.000 2.599 35 F HA 0.738 5.266 4.527 0.001 0.000 0.311 35 F C -1.037 174.678 175.800 -0.143 0.000 1.076 35 F CA -0.611 57.528 58.000 0.233 0.000 0.937 35 F CB 2.050 41.118 39.000 0.114 0.000 1.282 35 F HN 0.709 nan 8.300 nan 0.000 0.460 36 K N 3.802 123.497 120.400 -1.175 0.000 2.569 36 K HA 0.261 4.581 4.320 0.000 0.000 0.259 36 K C -2.076 173.694 176.600 -1.383 0.000 0.932 36 K CA -0.662 54.760 56.287 -1.442 0.000 0.833 36 K CB 1.892 33.007 32.500 -2.308 0.000 1.340 36 K HN 0.802 nan 8.250 nan 0.000 0.429 37 Q N 3.971 123.066 119.800 -1.174 0.000 2.274 37 Q HA 0.460 4.801 4.340 0.000 0.000 0.260 37 Q C -1.451 174.046 176.000 -0.839 0.000 0.974 37 Q CA -0.647 54.615 55.803 -0.902 0.000 0.876 37 Q CB 0.848 29.061 28.738 -0.874 0.000 1.297 37 Q HN 0.448 nan 8.270 nan 0.000 0.446 38 F N 1.256 121.016 119.950 -0.318 0.000 2.556 38 F HA 0.496 5.023 4.527 0.000 0.000 0.327 38 F C 0.025 175.602 175.800 -0.371 0.000 1.059 38 F CA -0.735 57.013 58.000 -0.421 0.000 0.953 38 F CB 1.728 40.384 39.000 -0.574 0.000 1.227 38 F HN 0.521 nan 8.300 nan 0.000 0.478 39 H N 1.442 120.177 119.070 -0.557 0.000 2.771 39 H HA 0.536 5.093 4.556 0.000 0.000 0.361 39 H C -1.810 173.079 175.328 -0.731 0.000 1.108 39 H CA -0.798 55.009 56.048 -0.402 0.000 1.201 39 H CB 1.713 31.348 29.762 -0.212 0.000 1.681 39 H HN 0.499 nan 8.280 nan 0.000 0.534 40 F N 1.697 121.603 119.950 -0.073 0.000 2.654 40 F HA 0.290 4.817 4.527 0.000 0.000 0.334 40 F C 1.724 177.531 175.800 0.011 0.000 1.078 40 F CA -0.846 57.135 58.000 -0.031 0.000 0.986 40 F CB 1.350 40.270 39.000 -0.133 0.000 1.362 40 F HN 0.398 nan 8.300 nan 0.000 0.498 41 K N -0.505 120.037 120.400 0.238 0.000 2.026 41 K HA -0.120 4.200 4.320 0.000 0.000 0.208 41 K C -0.437 176.227 176.600 0.107 0.000 1.048 41 K CA 2.009 58.395 56.287 0.165 0.000 0.929 41 K CB -0.083 32.493 32.500 0.127 0.000 0.713 41 K HN 0.805 nan 8.250 nan 0.000 0.439 42 D N -2.961 117.445 120.400 0.010 0.000 2.867 42 D HA 0.019 4.660 4.640 0.000 0.000 0.308 42 D C 0.338 176.441 176.300 -0.329 0.000 1.202 42 D CA -0.709 53.174 54.000 -0.194 0.000 1.035 42 D CB -0.372 40.391 40.800 -0.063 0.000 1.427 42 D HN -0.075 nan 8.370 nan 0.000 0.570 43 F N 0.254 119.807 119.950 -0.663 0.000 2.335 43 F HA 0.116 4.643 4.527 0.000 0.000 0.296 43 F C 1.788 177.460 175.800 -0.214 0.000 1.091 43 F CA 0.924 58.639 58.000 -0.474 0.000 1.399 43 F CB -0.225 38.476 39.000 -0.499 0.000 1.067 43 F HN 0.360 nan 8.300 nan 0.000 0.520 44 N N 1.038 119.623 118.700 -0.192 0.000 2.037 44 N HA -0.265 4.476 4.740 0.000 0.000 0.196 44 N C 2.118 177.474 175.510 -0.256 0.000 1.034 44 N CA 1.828 54.755 53.050 -0.205 0.000 0.861 44 N CB -0.240 38.201 38.487 -0.078 0.000 1.039 44 N HN 0.331 nan 8.380 nan 0.000 0.427 45 R N 0.243 120.607 120.500 -0.227 0.000 2.073 45 R HA -0.033 4.307 4.340 0.000 0.000 0.234 45 R C 2.394 178.361 176.300 -0.556 0.000 1.134 45 R CA 1.408 57.335 56.100 -0.289 0.000 0.952 45 R CB -0.362 29.842 30.300 -0.160 0.000 0.850 45 R HN 0.296 nan 8.270 nan 0.000 0.433 46 A N 0.401 122.874 122.820 -0.579 0.000 1.883 46 A HA -0.222 4.098 4.320 0.000 0.000 0.217 46 A C 1.976 179.270 177.584 -0.483 0.000 1.186 46 A CA 1.347 52.991 52.037 -0.655 0.000 0.624 46 A CB -0.721 18.136 19.000 -0.238 0.000 0.822 46 A HN 0.354 nan 8.150 nan 0.000 0.444 47 F N 0.897 120.403 119.950 -0.739 0.000 2.102 47 F HA 0.002 4.529 4.527 0.000 0.000 0.298 47 F C 2.470 178.025 175.800 -0.408 0.000 1.105 47 F CA 1.259 58.850 58.000 -0.681 0.000 1.239 47 F CB -0.844 37.565 39.000 -0.986 0.000 0.991 47 F HN 0.227 nan 8.300 nan 0.000 0.474 48 G N -0.317 108.295 108.800 -0.313 0.000 2.476 48 G HA2 -0.379 3.581 3.960 0.000 0.000 0.218 48 G HA3 -0.379 3.581 3.960 0.000 0.000 0.218 48 G C 1.706 176.446 174.900 -0.267 0.000 1.164 48 G CA 1.044 45.993 45.100 -0.251 0.000 0.768 48 G HN 0.446 nan 8.290 nan 0.000 0.560 49 F N 1.197 120.863 119.950 -0.474 0.000 2.046 49 F HA -0.074 4.454 4.527 0.000 0.000 0.297 49 F C 2.834 178.471 175.800 -0.272 0.000 1.123 49 F CA 2.067 59.826 58.000 -0.402 0.000 1.199 49 F CB -0.303 38.291 39.000 -0.678 0.000 0.972 49 F HN 0.084 nan 8.300 nan 0.000 0.474 50 M N 0.027 119.342 119.600 -0.476 0.000 2.108 50 M HA -0.281 4.200 4.480 0.000 0.000 0.257 50 M C 2.002 178.110 176.300 -0.322 0.000 1.071 50 M CA 2.483 57.513 55.300 -0.451 0.000 1.093 50 M CB -0.958 31.160 32.600 -0.803 0.000 1.345 50 M HN 0.251 nan 8.290 nan 0.000 0.403 51 T N -0.303 113.952 114.554 -0.499 0.000 2.737 51 T HA -0.073 4.277 4.350 0.000 0.000 0.265 51 T C 1.871 176.466 174.700 -0.176 0.000 1.038 51 T CA 0.883 62.780 62.100 -0.337 0.000 1.144 51 T CB -0.223 68.448 68.868 -0.327 0.000 0.866 51 T HN 0.320 nan 8.240 nan 0.000 0.434 52 R N 0.638 121.031 120.500 -0.178 0.000 2.105 52 R HA -0.064 4.276 4.340 0.000 0.000 0.239 52 R C 2.447 178.750 176.300 0.006 0.000 1.135 52 R CA 1.025 57.085 56.100 -0.065 0.000 0.967 52 R CB -0.988 29.268 30.300 -0.074 0.000 0.861 52 R HN 0.316 nan 8.270 nan 0.000 0.442 53 V N 0.897 120.742 119.914 -0.115 0.000 2.427 53 V HA -0.188 3.932 4.120 0.000 0.000 0.248 53 V C 2.562 178.587 176.094 -0.115 0.000 1.051 53 V CA 1.659 63.921 62.300 -0.064 0.000 1.048 53 V CB -0.781 30.889 31.823 -0.254 0.000 0.666 53 V HN 0.325 nan 8.190 nan 0.000 0.456 54 A N 0.263 123.054 122.820 -0.049 0.000 1.865 54 A HA -0.213 4.107 4.320 0.000 0.000 0.217 54 A C 2.229 179.760 177.584 -0.088 0.000 1.191 54 A CA 2.071 54.090 52.037 -0.031 0.000 0.623 54 A CB -0.701 18.322 19.000 0.038 0.000 0.826 54 A HN 0.481 nan 8.150 nan 0.000 0.444 55 L N -1.253 119.921 121.223 -0.081 0.000 2.051 55 L HA -0.303 4.037 4.340 0.000 0.000 0.214 55 L C 2.932 179.701 176.870 -0.168 0.000 1.076 55 L CA 2.054 56.838 54.840 -0.094 0.000 0.758 55 L CB -0.500 41.517 42.059 -0.069 0.000 0.890 55 L HN 0.512 nan 8.230 nan 0.000 0.433 56 Q N -0.340 119.312 119.800 -0.246 0.000 2.083 56 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 56 Q C 2.226 177.998 176.000 -0.381 0.000 0.969 56 Q CA 1.682 57.224 55.803 -0.435 0.000 0.838 56 Q CB -0.193 27.987 28.738 -0.930 0.000 0.900 56 Q HN 0.435 nan 8.270 nan 0.000 0.436 57 A N 0.545 123.149 122.820 -0.360 0.000 1.917 57 A HA -0.234 4.086 4.320 0.000 0.000 0.219 57 A C 2.037 179.336 177.584 -0.473 0.000 1.182 57 A CA 1.816 53.574 52.037 -0.465 0.000 0.633 57 A CB -0.682 17.994 19.000 -0.541 0.000 0.819 57 A HN 0.362 nan 8.150 nan 0.000 0.448 58 E N -0.270 119.762 120.200 -0.281 0.000 2.051 58 E HA -0.193 4.157 4.350 0.000 0.000 0.192 58 E C 2.031 178.550 176.600 -0.135 0.000 0.991 58 E CA 1.591 57.909 56.400 -0.137 0.000 0.799 58 E CB -0.294 29.380 29.700 -0.043 0.000 0.748 58 E HN 0.729 nan 8.360 nan 0.000 0.449 59 K N 0.501 120.805 120.400 -0.160 0.000 2.063 59 K HA -0.101 4.219 4.320 0.000 0.000 0.208 59 K C 2.124 178.639 176.600 -0.141 0.000 1.048 59 K CA 1.038 57.241 56.287 -0.141 0.000 0.928 59 K CB -0.187 32.206 32.500 -0.179 0.000 0.713 59 K HN 0.071 nan 8.250 nan 0.000 0.442 60 L N 0.545 121.656 121.223 -0.187 0.000 2.240 60 L HA -0.066 4.275 4.340 0.000 0.000 0.211 60 L C 0.088 176.882 176.870 -0.126 0.000 1.106 60 L CA 1.343 56.082 54.840 -0.168 0.000 0.793 60 L CB -0.661 41.276 42.059 -0.204 0.000 0.927 60 L HN 0.502 nan 8.230 nan 0.000 0.446 61 D N 0.216 120.523 120.400 -0.156 0.000 2.705 61 D HA -0.272 4.368 4.640 0.000 0.000 0.240 61 D C -0.352 175.924 176.300 -0.041 0.000 1.137 61 D CA 0.701 54.647 54.000 -0.090 0.000 0.677 61 D CB -1.030 39.770 40.800 -0.001 0.000 1.049 61 D HN 0.471 nan 8.370 nan 0.000 0.427 62 H N 0.134 118.959 119.070 -0.409 0.000 3.224 62 H HA 0.431 4.988 4.556 0.000 0.000 0.331 62 H C -1.100 173.924 175.328 -0.508 0.000 1.002 62 H CA -0.579 55.283 56.048 -0.310 0.000 1.473 62 H CB 0.545 30.172 29.762 -0.226 0.000 1.830 62 H HN 0.199 nan 8.280 nan 0.000 0.485 63 H N 4.323 123.097 119.070 -0.494 0.000 2.533 63 H HA 0.496 5.052 4.556 0.000 0.000 0.343 63 H C -2.167 172.839 175.328 -0.537 0.000 1.160 63 H CA -1.770 54.004 56.048 -0.458 0.000 1.218 63 H CB 1.196 30.779 29.762 -0.298 0.000 1.566 63 H HN 0.461 nan 8.280 nan 0.000 0.522 64 P HA 0.251 nan 4.420 nan 0.000 0.285 64 P C -0.959 176.178 177.300 -0.271 0.000 1.280 64 P CA -0.893 61.980 63.100 -0.377 0.000 0.862 64 P CB 1.613 32.951 31.700 -0.603 0.000 1.153 65 E N 1.235 121.436 120.200 0.001 0.000 2.063 65 E HA 0.293 4.644 4.350 0.000 0.000 0.265 65 E C -0.853 175.994 176.600 0.411 0.000 0.919 65 E CA -0.472 56.043 56.400 0.192 0.000 0.756 65 E CB 0.494 30.322 29.700 0.214 0.000 1.120 65 E HN 0.393 nan 8.360 nan 0.000 0.414 66 W N 3.314 124.752 121.300 0.229 0.000 2.864 66 W HA 0.624 5.284 4.660 0.000 0.000 0.343 66 W C -1.686 175.017 176.519 0.306 0.000 1.109 66 W CA -2.252 55.265 57.345 0.286 0.000 1.192 66 W CB -0.218 29.387 29.460 0.242 0.000 1.426 66 W HN 0.275 nan 8.180 nan 0.000 0.529 67 F N 3.172 123.314 119.950 0.320 0.000 2.522 67 F HA 0.580 5.108 4.527 0.001 0.000 0.324 67 F C -0.727 175.076 175.800 0.006 0.000 1.077 67 F CA -0.787 57.267 58.000 0.089 0.000 0.944 67 F CB 1.633 40.637 39.000 0.007 0.000 1.175 67 F HN 0.533 nan 8.300 nan 0.000 0.468 68 N N 4.747 122.905 118.700 -0.903 0.000 2.397 68 N HA 0.495 5.235 4.740 0.000 0.000 0.291 68 N C -2.455 172.612 175.510 -0.739 0.000 1.065 68 N CA -0.397 52.293 53.050 -0.599 0.000 0.884 68 N CB 2.301 40.625 38.487 -0.273 0.000 1.551 68 N HN 0.484 nan 8.380 nan 0.000 0.487 69 V N 5.097 124.786 119.914 -0.374 0.000 2.443 69 V HA 0.309 4.429 4.120 0.000 0.000 0.293 69 V C 0.349 176.484 176.094 0.069 0.000 1.021 69 V CA -0.435 61.773 62.300 -0.154 0.000 0.848 69 V CB 0.434 32.276 31.823 0.031 0.000 0.998 69 V HN 0.910 nan 8.190 nan 0.000 0.424 70 Y N 4.893 125.118 120.300 -0.126 0.000 2.775 70 Y HA -0.454 4.096 4.550 0.000 0.000 0.474 70 Y C 1.758 177.761 175.900 0.172 0.000 1.110 70 Y CA 2.713 60.786 58.100 -0.045 0.000 2.835 70 Y CB -0.550 37.878 38.460 -0.053 0.000 1.133 70 Y HN 0.827 nan 8.280 nan 0.000 0.613 71 N N 1.637 120.342 118.700 0.009 0.000 2.235 71 N HA 0.183 4.923 4.740 0.000 0.000 0.209 71 N C -0.682 174.825 175.510 -0.005 0.000 1.122 71 N CA 0.247 53.244 53.050 -0.088 0.000 0.845 71 N CB 0.460 38.845 38.487 -0.170 0.000 1.004 71 N HN 0.433 nan 8.380 nan 0.000 0.499 72 K N -0.089 120.351 120.400 0.066 0.000 2.221 72 K HA 0.663 4.984 4.320 0.000 0.000 0.243 72 K C -1.000 175.776 176.600 0.294 0.000 0.968 72 K CA -0.753 55.627 56.287 0.155 0.000 0.846 72 K CB 2.790 35.445 32.500 0.258 0.000 1.141 72 K HN -0.168 nan 8.250 nan 0.000 0.434 73 V N 2.531 122.714 119.914 0.449 0.000 2.655 73 V HA 0.255 4.375 4.120 0.000 0.000 0.301 73 V C -1.560 175.011 176.094 0.793 0.000 1.082 73 V CA -1.037 61.580 62.300 0.529 0.000 0.899 73 V CB 1.447 33.556 31.823 0.478 0.000 1.014 73 V HN 0.721 nan 8.190 nan 0.000 0.429 74 H N 4.468 123.768 119.070 0.383 0.000 2.466 74 H HA 0.707 5.263 4.556 0.000 0.000 0.338 74 H C -0.433 175.084 175.328 0.315 0.000 1.091 74 H CA -1.105 55.056 56.048 0.188 0.000 1.207 74 H CB 1.609 31.602 29.762 0.384 0.000 1.466 74 H HN 0.503 nan 8.280 nan 0.000 0.493 75 I N 2.381 123.080 120.570 0.215 0.000 2.474 75 I HA 0.358 4.528 4.170 0.000 0.000 0.294 75 I C -0.176 176.188 176.117 0.412 0.000 1.005 75 I CA -0.541 61.011 61.300 0.420 0.000 1.113 75 I CB 2.110 40.436 38.000 0.544 0.000 1.289 75 I HN 0.415 nan 8.210 nan 0.000 0.436 76 T N 6.689 121.547 114.554 0.506 0.000 2.861 76 T HA 0.677 5.027 4.350 0.000 0.000 0.287 76 T C -0.384 174.524 174.700 0.346 0.000 1.003 76 T CA -0.521 61.893 62.100 0.524 0.000 0.977 76 T CB 2.022 71.185 68.868 0.492 0.000 0.996 76 T HN 0.307 nan 8.240 nan 0.000 0.448 77 L N 1.897 123.313 121.223 0.322 0.000 2.381 77 L HA 0.879 5.219 4.340 0.000 0.000 0.268 77 L C -0.114 176.848 176.870 0.154 0.000 0.997 77 L CA -0.721 54.225 54.840 0.176 0.000 0.818 77 L CB 2.178 44.316 42.059 0.132 0.000 1.310 77 L HN 0.649 nan 8.230 nan 0.000 0.416 78 S N -0.006 115.765 115.700 0.118 0.000 2.578 78 S HA 0.493 4.963 4.470 0.000 0.000 0.272 78 S C -1.281 173.415 174.600 0.159 0.000 1.145 78 S CA -0.457 57.817 58.200 0.122 0.000 0.835 78 S CB 2.091 65.351 63.200 0.101 0.000 1.104 78 S HN 0.547 nan 8.310 nan 0.000 0.458 79 T N 3.261 117.901 114.554 0.143 0.000 2.770 79 T HA 0.304 4.655 4.350 0.000 0.000 0.297 79 T C 1.029 175.779 174.700 0.085 0.000 0.997 79 T CA -0.458 61.738 62.100 0.159 0.000 0.949 79 T CB 0.867 69.737 68.868 0.004 0.000 0.941 79 T HN 0.675 nan 8.240 nan 0.000 0.457 80 H N 3.357 122.452 119.070 0.042 0.000 2.254 80 H HA -0.153 4.403 4.556 0.000 0.000 0.294 80 H C 1.870 177.205 175.328 0.011 0.000 1.071 80 H CA 2.521 58.585 56.048 0.027 0.000 1.228 80 H CB 0.125 29.907 29.762 0.034 0.000 1.358 80 H HN 0.838 nan 8.280 nan 0.000 0.495 81 E N -0.461 119.862 120.200 0.204 0.000 2.241 81 E HA -0.313 4.037 4.350 0.000 0.000 0.244 81 E C 2.440 179.068 176.600 0.047 0.000 1.070 81 E CA 3.206 59.690 56.400 0.139 0.000 0.998 81 E CB -0.345 29.364 29.700 0.015 0.000 0.879 81 E HN 0.687 nan 8.360 nan 0.000 0.501 82 C N -1.039 118.205 119.300 -0.092 0.000 2.576 82 C HA 0.667 5.127 4.460 0.000 0.000 0.267 82 C C 1.306 176.280 174.990 -0.026 0.000 1.364 82 C CA -0.181 58.838 59.018 0.001 0.000 1.723 82 C CB -0.969 26.730 27.740 -0.069 0.000 1.778 82 C HN 0.589 nan 8.230 nan 0.000 0.572 83 A N -0.713 122.058 122.820 -0.082 0.000 2.846 83 A HA 0.337 4.658 4.320 0.000 0.000 0.287 83 A C 0.847 178.406 177.584 -0.042 0.000 1.469 83 A CA 1.315 53.295 52.037 -0.095 0.000 0.757 83 A CB -1.673 17.276 19.000 -0.084 0.000 1.033 83 A HN 2.525 nan 8.150 nan 0.000 0.516 84 G N -2.080 106.705 108.800 -0.026 0.000 2.336 84 G HA2 0.505 4.465 3.960 0.000 0.000 0.286 84 G HA3 0.505 4.465 3.960 0.000 0.000 0.286 84 G C -0.534 174.366 174.900 0.000 0.000 1.269 84 G CA -0.522 44.577 45.100 -0.002 0.000 0.873 84 G HN 0.925 nan 8.290 nan 0.000 0.494 85 L N 1.094 122.321 121.223 0.008 0.000 2.483 85 L HA 0.487 4.828 4.340 0.000 0.000 0.275 85 L C 1.002 177.852 176.870 -0.034 0.000 1.220 85 L CA 0.745 55.584 54.840 -0.001 0.000 0.833 85 L CB 1.047 43.108 42.059 0.004 0.000 1.102 85 L HN 0.985 nan 8.230 nan 0.000 0.490 86 S N 0.348 116.012 115.700 -0.060 0.000 2.615 86 S HA 0.211 4.681 4.470 0.000 0.000 0.269 86 S C 0.394 174.925 174.600 -0.115 0.000 1.161 86 S CA -0.841 57.301 58.200 -0.097 0.000 0.817 86 S CB 1.402 64.500 63.200 -0.169 0.000 1.131 86 S HN 0.689 nan 8.310 nan 0.000 0.467 87 E N 0.893 121.029 120.200 -0.108 0.000 2.108 87 E HA -0.251 4.099 4.350 0.000 0.000 0.203 87 E C 2.013 178.514 176.600 -0.164 0.000 1.022 87 E CA 1.936 58.270 56.400 -0.110 0.000 0.823 87 E CB -0.251 29.395 29.700 -0.090 0.000 0.744 87 E HN 0.510 nan 8.360 nan 0.000 0.456 88 R N 0.849 121.186 120.500 -0.272 0.000 2.103 88 R HA -0.165 4.175 4.340 0.000 0.000 0.242 88 R C 1.787 177.911 176.300 -0.294 0.000 1.142 88 R CA 1.457 57.299 56.100 -0.430 0.000 0.960 88 R CB -0.590 29.100 30.300 -1.016 0.000 0.858 88 R HN 0.306 nan 8.270 nan 0.000 0.439 89 D N 1.122 121.412 120.400 -0.183 0.000 2.104 89 D HA -0.131 4.510 4.640 0.000 0.000 0.194 89 D C 2.061 178.294 176.300 -0.112 0.000 0.994 89 D CA 0.988 54.985 54.000 -0.005 0.000 0.830 89 D CB -0.120 40.690 40.800 0.017 0.000 0.959 89 D HN 0.103 nan 8.370 nan 0.000 0.452 90 I N 1.644 122.135 120.570 -0.132 0.000 2.163 90 I HA -0.216 3.954 4.170 0.000 0.000 0.243 90 I C 2.148 178.188 176.117 -0.128 0.000 1.085 90 I CA 0.901 62.112 61.300 -0.150 0.000 1.347 90 I CB -1.283 36.652 38.000 -0.109 0.000 1.044 90 I HN 0.071 nan 8.210 nan 0.000 0.408 91 N N 0.701 119.341 118.700 -0.100 0.000 2.025 91 N HA -0.188 4.552 4.740 0.000 0.000 0.194 91 N C 1.928 177.429 175.510 -0.016 0.000 1.044 91 N CA 1.167 54.181 53.050 -0.061 0.000 0.851 91 N CB -0.195 38.240 38.487 -0.085 0.000 1.036 91 N HN 0.118 nan 8.380 nan 0.000 0.422 92 L N 1.857 123.066 121.223 -0.023 0.000 2.021 92 L HA -0.202 4.138 4.340 0.000 0.000 0.215 92 L C 2.375 179.279 176.870 0.056 0.000 1.074 92 L CA 1.738 56.598 54.840 0.033 0.000 0.760 92 L CB -1.358 40.733 42.059 0.054 0.000 0.889 92 L HN 0.140 nan 8.230 nan 0.000 0.433 93 A N -1.337 121.415 122.820 -0.113 0.000 1.849 93 A HA -0.291 4.030 4.320 0.000 0.000 0.217 93 A C 2.361 179.911 177.584 -0.058 0.000 1.202 93 A CA 2.756 54.620 52.037 -0.289 0.000 0.629 93 A CB -1.197 17.352 19.000 -0.751 0.000 0.834 93 A HN 0.572 nan 8.150 nan 0.000 0.447 94 S N -0.771 114.898 115.700 -0.051 0.000 2.365 94 S HA -0.222 4.248 4.470 0.000 0.000 0.225 94 S C 1.725 176.384 174.600 0.099 0.000 1.039 94 S CA 1.672 59.892 58.200 0.033 0.000 1.033 94 S CB -0.710 62.503 63.200 0.022 0.000 0.887 94 S HN 0.621 nan 8.310 nan 0.000 0.447 95 F N 2.285 122.228 119.950 -0.013 0.000 2.102 95 F HA -0.079 4.448 4.527 0.000 0.000 0.298 95 F C 1.903 177.723 175.800 0.033 0.000 1.105 95 F CA 1.055 59.051 58.000 -0.005 0.000 1.239 95 F CB -0.449 38.523 39.000 -0.046 0.000 0.991 95 F HN 0.076 nan 8.300 nan 0.000 0.474 96 I N 0.283 120.919 120.570 0.111 0.000 2.208 96 I HA -0.295 3.875 4.170 0.000 0.000 0.245 96 I C 2.453 178.656 176.117 0.143 0.000 1.097 96 I CA 1.300 62.645 61.300 0.075 0.000 1.363 96 I CB -0.616 37.553 38.000 0.283 0.000 1.051 96 I HN 0.125 nan 8.210 nan 0.000 0.413 97 E N 0.683 121.033 120.200 0.250 0.000 2.048 97 E HA -0.298 4.052 4.350 0.000 0.000 0.202 97 E C 2.166 178.859 176.600 0.154 0.000 1.021 97 E CA 1.630 58.217 56.400 0.312 0.000 0.825 97 E CB -0.434 29.431 29.700 0.275 0.000 0.756 97 E HN 0.553 nan 8.360 nan 0.000 0.454 98 Q N -0.069 119.738 119.800 0.010 0.000 2.061 98 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 98 Q C 2.332 178.272 176.000 -0.100 0.000 0.984 98 Q CA 1.638 57.402 55.803 -0.064 0.000 0.846 98 Q CB -0.081 28.562 28.738 -0.159 0.000 0.902 98 Q HN 0.127 nan 8.270 nan 0.000 0.421 99 V N 0.751 120.516 119.914 -0.248 0.000 2.469 99 V HA -0.305 3.815 4.120 0.000 0.000 0.251 99 V C 2.183 178.368 176.094 0.152 0.000 1.064 99 V CA 1.754 63.955 62.300 -0.165 0.000 1.066 99 V CB -1.009 30.584 31.823 -0.383 0.000 0.667 99 V HN 0.405 nan 8.190 nan 0.000 0.461 100 A N 0.796 123.776 122.820 0.266 0.000 1.855 100 A HA -0.148 4.172 4.320 0.000 0.000 0.215 100 A C 2.422 180.133 177.584 0.211 0.000 1.191 100 A CA 2.139 54.354 52.037 0.297 0.000 0.613 100 A CB -0.865 18.265 19.000 0.217 0.000 0.829 100 A HN 0.637 nan 8.150 nan 0.000 0.442 101 V N -1.116 118.882 119.914 0.139 0.000 2.469 101 V HA -0.228 3.893 4.120 0.000 0.000 0.251 101 V C 2.445 178.587 176.094 0.080 0.000 1.064 101 V CA 2.740 65.095 62.300 0.091 0.000 1.066 101 V CB -1.507 30.355 31.823 0.065 0.000 0.667 101 V HN 0.673 nan 8.190 nan 0.000 0.461 102 S N 0.025 115.769 115.700 0.073 0.000 2.419 102 S HA -0.155 4.315 4.470 0.000 0.000 0.233 102 S C 1.832 176.473 174.600 0.069 0.000 1.016 102 S CA 1.996 60.227 58.200 0.052 0.000 0.974 102 S CB -0.529 62.683 63.200 0.019 0.000 0.786 102 S HN 0.600 nan 8.310 nan 0.000 0.492 103 M N 1.163 120.835 119.600 0.120 0.000 2.509 103 M HA 0.233 4.713 4.480 0.000 0.000 0.250 103 M C 0.164 176.569 176.300 0.174 0.000 1.132 103 M CA 0.524 55.898 55.300 0.124 0.000 1.080 103 M CB 0.009 32.657 32.600 0.079 0.000 1.408 103 M HN 0.415 nan 8.290 nan 0.000 0.484 104 T N 0.000 114.650 114.554 0.160 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.167 62.100 0.112 0.000 1.349 104 T CB 0.000 68.920 68.868 0.087 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658