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 1dm9_1_A DATA FIRST_RESID 5 DATA SEQUENCE PAVEVRLDKW LWAARFYKTR ALAREMIEGG KVHYNGQRSK PSKIVELNAT DATA SEQUENCE LTLRQGNDER TVIVKAITEQ RRPASEAALL YEETAESVEK REKMALARKL DATA SEQUENCE NALT 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.318 177.300 0.029 0.000 1.155 5 P CA 0.000 63.113 63.100 0.022 0.000 0.800 5 P CB 0.000 31.712 31.700 0.020 0.000 0.726 6 A N 1.314 124.153 122.820 0.032 0.000 2.929 6 A HA 0.454 4.775 4.320 0.001 0.000 0.279 6 A C 0.807 178.420 177.584 0.047 0.000 1.418 6 A CA 0.451 52.512 52.037 0.039 0.000 1.035 6 A CB -0.308 18.713 19.000 0.036 0.000 1.047 6 A HN 0.679 nan 8.150 nan 0.000 0.609 7 V N -3.370 116.572 119.914 0.048 0.000 3.070 7 V HA 0.380 4.501 4.120 0.001 0.000 0.355 7 V C -0.526 175.603 176.094 0.059 0.000 1.400 7 V CA -0.363 61.970 62.300 0.055 0.000 1.170 7 V CB -0.410 31.440 31.823 0.045 0.000 1.169 7 V HN 0.363 nan 8.190 nan 0.000 0.554 8 E N 0.763 121.000 120.200 0.060 0.000 2.186 8 E HA 0.637 4.987 4.350 0.001 0.000 0.255 8 E C -1.364 175.286 176.600 0.083 0.000 0.881 8 E CA -0.522 55.914 56.400 0.059 0.000 0.752 8 E CB 2.779 32.503 29.700 0.040 0.000 1.176 8 E HN 0.321 nan 8.360 nan 0.000 0.421 9 V N 3.422 123.402 119.914 0.111 0.000 2.540 9 V HA 0.341 4.461 4.120 0.001 0.000 0.302 9 V C 0.181 176.368 176.094 0.154 0.000 1.035 9 V CA -0.903 61.493 62.300 0.160 0.000 0.873 9 V CB 1.848 33.820 31.823 0.248 0.000 0.992 9 V HN 0.582 nan 8.190 nan 0.000 0.428 10 R N 2.189 122.778 120.500 0.148 0.000 2.594 10 R HA 0.218 4.558 4.340 0.001 0.000 0.272 10 R C 1.101 177.523 176.300 0.203 0.000 1.074 10 R CA -0.561 55.613 56.100 0.124 0.000 1.105 10 R CB 0.518 30.873 30.300 0.092 0.000 1.008 10 R HN 0.651 nan 8.270 nan 0.000 0.472 11 L N 2.621 123.934 121.223 0.149 0.000 2.083 11 L HA -0.219 4.122 4.340 0.001 0.000 0.209 11 L C 1.673 178.727 176.870 0.307 0.000 1.083 11 L CA 2.107 57.079 54.840 0.221 0.000 0.752 11 L CB -0.502 41.630 42.059 0.120 0.000 0.899 11 L HN 0.800 nan 8.230 nan 0.000 0.433 12 D N -0.851 119.677 120.400 0.214 0.000 2.117 12 D HA -0.272 4.368 4.640 0.001 0.000 0.198 12 D C 2.033 178.512 176.300 0.298 0.000 0.982 12 D CA 1.475 55.609 54.000 0.224 0.000 0.828 12 D CB -0.411 40.457 40.800 0.114 0.000 0.967 12 D HN 0.264 nan 8.370 nan 0.000 0.464 13 K N 0.021 120.584 120.400 0.271 0.000 2.026 13 K HA -0.117 4.204 4.320 0.001 0.000 0.208 13 K C 2.058 178.938 176.600 0.468 0.000 1.048 13 K CA 1.204 57.688 56.287 0.329 0.000 0.929 13 K CB -0.994 31.650 32.500 0.240 0.000 0.713 13 K HN 0.332 nan 8.250 nan 0.000 0.439 14 W N 0.909 122.367 121.300 0.262 0.000 2.335 14 W HA -0.180 4.480 4.660 -0.000 0.000 0.311 14 W C 1.515 178.209 176.519 0.290 0.000 1.213 14 W CA 1.986 59.481 57.345 0.250 0.000 1.274 14 W CB -0.269 29.319 29.460 0.214 0.000 1.148 14 W HN 0.083 nan 8.180 nan 0.000 0.498 15 L N -0.791 120.838 121.223 0.676 0.000 2.083 15 L HA -0.189 4.152 4.340 0.001 0.000 0.209 15 L C 2.216 179.302 176.870 0.360 0.000 1.083 15 L CA 1.780 56.985 54.840 0.608 0.000 0.752 15 L CB -1.073 41.392 42.059 0.676 0.000 0.899 15 L HN 0.253 nan 8.230 nan 0.000 0.433 16 W N 0.628 122.024 121.300 0.160 0.000 2.409 16 W HA -0.118 4.543 4.660 0.002 0.000 0.299 16 W C 2.477 178.958 176.519 -0.063 0.000 1.203 16 W CA 1.322 58.711 57.345 0.072 0.000 1.298 16 W CB -0.195 29.318 29.460 0.088 0.000 1.127 16 W HN 0.061 nan 8.180 nan 0.000 0.528 17 A N 0.917 123.637 122.820 -0.168 0.000 1.933 17 A HA -0.035 4.285 4.320 0.001 0.000 0.218 17 A C 2.044 179.274 177.584 -0.590 0.000 1.175 17 A CA 2.200 53.924 52.037 -0.522 0.000 0.628 17 A CB -1.483 17.357 19.000 -0.267 0.000 0.814 17 A HN 0.467 nan 8.150 nan 0.000 0.444 18 A N -1.370 121.061 122.820 -0.649 0.000 2.235 18 A HA 0.220 4.541 4.320 0.001 0.000 0.208 18 A C 1.151 178.308 177.584 -0.712 0.000 1.172 18 A CA 0.679 52.282 52.037 -0.724 0.000 0.786 18 A CB -0.432 17.939 19.000 -1.049 0.000 0.804 18 A HN 0.559 nan 8.150 nan 0.000 0.479 19 R N -3.332 116.834 120.500 -0.556 0.000 3.878 19 R HA -0.236 4.104 4.340 0.001 0.000 0.330 19 R C 0.268 176.306 176.300 -0.437 0.000 1.186 19 R CA 1.203 57.028 56.100 -0.458 0.000 0.885 19 R CB -2.833 27.219 30.300 -0.413 0.000 1.377 19 R HN 0.558 nan 8.270 nan 0.000 0.523 20 F N -0.697 119.066 119.950 -0.312 0.000 2.367 20 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 20 F C 0.953 176.271 175.800 -0.804 0.000 1.094 20 F CA 0.790 58.460 58.000 -0.551 0.000 1.409 20 F CB 0.197 38.815 39.000 -0.635 0.000 1.064 20 F HN 0.019 nan 8.300 nan 0.000 0.528 21 Y N -1.040 119.384 120.300 0.207 0.000 2.524 21 Y HA 0.261 4.812 4.550 0.001 0.000 0.347 21 Y C 0.810 176.824 175.900 0.190 0.000 1.005 21 Y CA -1.552 56.656 58.100 0.180 0.000 1.025 21 Y CB 1.395 39.972 38.460 0.195 0.000 1.275 21 Y HN -0.337 nan 8.280 nan 0.000 0.460 22 K N 0.159 120.740 120.400 0.303 0.000 2.103 22 K HA -0.055 4.265 4.320 0.001 0.000 0.207 22 K C 0.375 177.230 176.600 0.425 0.000 1.048 22 K CA 1.632 58.077 56.287 0.263 0.000 0.930 22 K CB -0.075 32.532 32.500 0.178 0.000 0.716 22 K HN 0.738 nan 8.250 nan 0.000 0.444 23 T N -3.147 111.637 114.554 0.383 0.000 2.901 23 T HA 0.366 4.717 4.350 0.001 0.000 0.293 23 T C 0.471 175.253 174.700 0.136 0.000 1.084 23 T CA -1.065 61.169 62.100 0.224 0.000 1.008 23 T CB 2.214 71.120 68.868 0.064 0.000 1.170 23 T HN -0.103 nan 8.240 nan 0.000 0.509 24 R N 0.353 120.730 120.500 -0.205 0.000 2.092 24 R HA 0.021 4.362 4.340 0.001 0.000 0.231 24 R C 2.620 178.901 176.300 -0.032 0.000 1.119 24 R CA 1.300 57.336 56.100 -0.107 0.000 0.970 24 R CB -0.724 29.402 30.300 -0.290 0.000 0.864 24 R HN 0.801 nan 8.270 nan 0.000 0.440 25 A N 1.298 124.082 122.820 -0.060 0.000 1.933 25 A HA -0.155 4.166 4.320 0.001 0.000 0.218 25 A C 2.065 179.632 177.584 -0.028 0.000 1.175 25 A CA 1.055 53.068 52.037 -0.041 0.000 0.628 25 A CB -0.363 18.612 19.000 -0.042 0.000 0.814 25 A HN 0.242 nan 8.150 nan 0.000 0.444 26 L N -0.320 120.903 121.223 0.000 0.000 2.056 26 L HA 0.047 4.388 4.340 0.001 0.000 0.207 26 L C 2.595 179.369 176.870 -0.160 0.000 1.078 26 L CA 2.127 56.947 54.840 -0.033 0.000 0.749 26 L CB -0.899 41.193 42.059 0.056 0.000 0.901 26 L HN 0.307 nan 8.230 nan 0.000 0.433 27 A N -0.236 122.554 122.820 -0.049 0.000 1.908 27 A HA -0.270 4.050 4.320 0.001 0.000 0.218 27 A C 2.557 180.084 177.584 -0.096 0.000 1.181 27 A CA 1.920 53.903 52.037 -0.089 0.000 0.627 27 A CB -0.687 18.490 19.000 0.294 0.000 0.818 27 A HN 0.526 nan 8.150 nan 0.000 0.445 28 R N -0.288 120.190 120.500 -0.037 0.000 2.096 28 R HA -0.144 4.197 4.340 0.001 0.000 0.235 28 R C 2.023 178.285 176.300 -0.064 0.000 1.127 28 R CA 1.709 57.791 56.100 -0.031 0.000 0.968 28 R CB -0.229 30.059 30.300 -0.021 0.000 0.861 28 R HN 0.698 nan 8.270 nan 0.000 0.440 29 E N -0.402 119.743 120.200 -0.092 0.000 2.106 29 E HA -0.174 4.177 4.350 0.001 0.000 0.192 29 E C 2.004 178.533 176.600 -0.119 0.000 0.984 29 E CA 1.121 57.467 56.400 -0.090 0.000 0.806 29 E CB 0.051 29.701 29.700 -0.083 0.000 0.750 29 E HN 0.291 nan 8.360 nan 0.000 0.458 30 M N 0.176 119.644 119.600 -0.218 0.000 2.175 30 M HA -0.100 4.381 4.480 0.001 0.000 0.264 30 M C 2.325 178.556 176.300 -0.116 0.000 1.063 30 M CA 1.248 56.404 55.300 -0.240 0.000 1.119 30 M CB -0.632 31.628 32.600 -0.567 0.000 1.377 30 M HN 0.159 nan 8.290 nan 0.000 0.415 31 I N 0.165 120.686 120.570 -0.083 0.000 2.179 31 I HA -0.287 3.884 4.170 0.001 0.000 0.242 31 I C 2.229 178.350 176.117 0.007 0.000 1.088 31 I CA 1.361 62.660 61.300 -0.001 0.000 1.357 31 I CB -0.384 37.629 38.000 0.021 0.000 1.051 31 I HN 0.366 nan 8.210 nan 0.000 0.409 32 E N 0.531 120.722 120.200 -0.015 0.000 2.204 32 E HA -0.138 4.213 4.350 0.001 0.000 0.194 32 E C 2.127 178.725 176.600 -0.004 0.000 0.989 32 E CA 0.995 57.390 56.400 -0.008 0.000 0.824 32 E CB -0.243 29.447 29.700 -0.017 0.000 0.756 32 E HN 0.585 nan 8.360 nan 0.000 0.477 33 G N 0.141 108.931 108.800 -0.017 0.000 2.848 33 G HA2 0.054 4.015 3.960 0.001 0.000 0.208 33 G HA3 0.054 4.015 3.960 0.001 0.000 0.208 33 G C 1.096 176.000 174.900 0.006 0.000 1.152 33 G CA 0.271 45.363 45.100 -0.013 0.000 0.789 33 G HN 0.378 nan 8.290 nan 0.000 0.531 34 G N 0.114 108.934 108.800 0.033 0.000 2.153 34 G HA2 -0.291 3.669 3.960 0.001 0.000 0.252 34 G HA3 -0.291 3.669 3.960 0.001 0.000 0.252 34 G C 0.958 175.847 174.900 -0.018 0.000 0.994 34 G CA 0.782 45.937 45.100 0.091 0.000 0.698 34 G HN 0.562 nan 8.290 nan 0.000 0.521 35 K N -0.928 119.448 120.400 -0.040 0.000 2.444 35 K HA 0.399 4.719 4.320 0.001 0.000 0.193 35 K C 0.492 177.053 176.600 -0.064 0.000 1.024 35 K CA 0.414 56.656 56.287 -0.077 0.000 1.077 35 K CB 0.870 33.341 32.500 -0.047 0.000 0.833 35 K HN 0.290 nan 8.250 nan 0.000 0.517 36 V N 1.553 121.460 119.914 -0.012 0.000 2.531 36 V HA 0.230 4.351 4.120 0.001 0.000 0.301 36 V C -0.977 175.219 176.094 0.169 0.000 1.034 36 V CA -1.028 61.298 62.300 0.044 0.000 0.865 36 V CB 1.508 33.392 31.823 0.101 0.000 0.995 36 V HN 0.141 nan 8.190 nan 0.000 0.424 37 H N 2.527 121.604 119.070 0.013 0.000 2.569 37 H HA 0.552 5.109 4.556 0.001 0.000 0.357 37 H C -1.419 173.935 175.328 0.043 0.000 1.153 37 H CA -0.950 55.116 56.048 0.030 0.000 1.193 37 H CB 1.770 31.536 29.762 0.006 0.000 1.602 37 H HN 0.666 nan 8.280 nan 0.000 0.523 38 Y N 2.501 122.827 120.300 0.043 0.000 2.328 38 Y HA 0.166 4.718 4.550 0.002 0.000 0.333 38 Y C -0.063 175.811 175.900 -0.044 0.000 0.958 38 Y CA -0.811 57.271 58.100 -0.030 0.000 1.167 38 Y CB 0.542 38.971 38.460 -0.052 0.000 1.151 38 Y HN 0.680 nan 8.280 nan 0.000 0.470 39 N N 4.436 123.024 118.700 -0.186 0.000 2.714 39 N HA -0.212 4.529 4.740 0.001 0.000 0.252 39 N C 0.837 176.338 175.510 -0.014 0.000 1.014 39 N CA 1.652 54.647 53.050 -0.092 0.000 0.735 39 N CB -1.176 37.294 38.487 -0.029 0.000 0.924 39 N HN 1.268 nan 8.380 nan 0.000 0.540 40 G N -1.467 107.336 108.800 0.004 0.000 2.162 40 G HA2 -0.321 3.639 3.960 0.001 0.000 0.260 40 G HA3 -0.321 3.639 3.960 0.001 0.000 0.260 40 G C -0.110 174.736 174.900 -0.089 0.000 0.976 40 G CA 0.804 45.918 45.100 0.022 0.000 0.655 40 G HN 0.595 nan 8.290 nan 0.000 0.533 41 Q N -1.316 118.361 119.800 -0.206 0.000 2.495 41 Q HA 0.517 4.857 4.340 0.001 0.000 0.287 41 Q C 0.221 175.860 176.000 -0.603 0.000 1.078 41 Q CA -1.158 54.372 55.803 -0.455 0.000 0.793 41 Q CB 1.810 30.437 28.738 -0.185 0.000 1.459 41 Q HN 0.350 nan 8.270 nan 0.000 0.422 42 R N 0.660 120.806 120.500 -0.590 0.000 2.638 42 R HA 0.115 4.455 4.340 0.001 0.000 0.268 42 R C -0.418 175.833 176.300 -0.082 0.000 1.006 42 R CA 0.624 56.593 56.100 -0.218 0.000 1.088 42 R CB 0.570 30.815 30.300 -0.091 0.000 0.950 42 R HN 0.587 nan 8.270 nan 0.000 0.419 43 S N 1.269 116.975 115.700 0.009 0.000 2.921 43 S HA 0.639 5.109 4.470 0.001 0.000 0.315 43 S C -1.582 173.006 174.600 -0.021 0.000 1.087 43 S CA -0.876 57.313 58.200 -0.017 0.000 0.877 43 S CB 0.827 64.041 63.200 0.024 0.000 1.340 43 S HN 0.691 nan 8.310 nan 0.000 0.622 44 K N -0.389 119.985 120.400 -0.043 0.000 2.532 44 K HA 0.530 4.851 4.320 0.001 0.000 0.265 44 K C -2.815 173.772 176.600 -0.022 0.000 0.948 44 K CA -1.825 54.444 56.287 -0.031 0.000 0.842 44 K CB 1.319 33.792 32.500 -0.046 0.000 1.392 44 K HN 0.109 nan 8.250 nan 0.000 0.436 45 P HA -0.259 nan 4.420 nan 0.000 0.216 45 P C 0.990 178.298 177.300 0.013 0.000 1.150 45 P CA 1.727 64.836 63.100 0.015 0.000 0.843 45 P CB 0.095 31.799 31.700 0.006 0.000 0.787 46 S N -2.295 113.398 115.700 -0.012 0.000 2.593 46 S HA 0.052 4.522 4.470 0.001 0.000 0.217 46 S C 0.905 175.480 174.600 -0.042 0.000 0.966 46 S CA -0.222 57.969 58.200 -0.015 0.000 0.914 46 S CB -0.726 62.462 63.200 -0.020 0.000 0.776 46 S HN -0.074 nan 8.310 nan 0.000 0.523 47 K N 2.573 122.925 120.400 -0.082 0.000 2.511 47 K HA 0.056 4.376 4.320 0.001 0.000 0.280 47 K C -0.322 176.197 176.600 -0.134 0.000 1.008 47 K CA -0.179 56.006 56.287 -0.170 0.000 1.050 47 K CB -0.159 32.157 32.500 -0.306 0.000 0.889 47 K HN 0.164 nan 8.250 nan 0.000 0.484 48 I N 5.876 126.368 120.570 -0.130 0.000 2.416 48 I HA 0.086 4.256 4.170 0.001 0.000 0.288 48 I C 0.037 176.111 176.117 -0.071 0.000 1.051 48 I CA -0.664 60.602 61.300 -0.057 0.000 1.375 48 I CB 0.773 38.756 38.000 -0.028 0.000 1.407 48 I HN 0.338 nan 8.210 nan 0.000 0.516 49 V N 7.433 127.345 119.914 -0.003 0.000 2.637 49 V HA 0.073 4.193 4.120 0.001 0.000 0.296 49 V C 0.558 176.676 176.094 0.040 0.000 1.046 49 V CA -0.318 61.991 62.300 0.015 0.000 1.066 49 V CB 0.500 32.234 31.823 -0.149 0.000 0.968 49 V HN 0.703 nan 8.190 nan 0.000 0.483 50 E N 3.489 123.750 120.200 0.100 0.000 2.227 50 E HA 0.541 4.891 4.350 0.001 0.000 0.268 50 E C -0.890 175.708 176.600 -0.003 0.000 0.907 50 E CA -0.842 55.595 56.400 0.061 0.000 0.786 50 E CB 1.982 31.743 29.700 0.101 0.000 1.191 50 E HN 0.498 nan 8.360 nan 0.000 0.411 51 L N 2.840 124.071 121.223 0.013 0.000 2.483 51 L HA 0.034 4.375 4.340 0.001 0.000 0.276 51 L C 0.544 177.403 176.870 -0.018 0.000 1.213 51 L CA -0.013 54.833 54.840 0.010 0.000 0.843 51 L CB 0.001 42.082 42.059 0.037 0.000 1.107 51 L HN 0.688 nan 8.230 nan 0.000 0.487 52 N N -0.471 118.212 118.700 -0.028 0.000 2.800 52 N HA -0.166 4.575 4.740 0.001 0.000 0.250 52 N C -0.035 175.410 175.510 -0.107 0.000 1.078 52 N CA 1.069 54.092 53.050 -0.044 0.000 0.804 52 N CB -0.973 37.502 38.487 -0.020 0.000 1.135 52 N HN 0.764 nan 8.380 nan 0.000 0.565 53 A N 0.167 122.872 122.820 -0.192 0.000 2.351 53 A HA 0.525 4.846 4.320 0.001 0.000 0.257 53 A C 0.587 177.949 177.584 -0.369 0.000 1.087 53 A CA 0.414 52.227 52.037 -0.372 0.000 0.798 53 A CB 0.494 19.077 19.000 -0.696 0.000 1.033 53 A HN 0.129 nan 8.150 nan 0.000 0.488 54 T N 2.534 116.855 114.554 -0.388 0.000 2.749 54 T HA 0.522 4.873 4.350 0.001 0.000 0.287 54 T C -0.362 174.144 174.700 -0.324 0.000 0.970 54 T CA 0.022 61.962 62.100 -0.265 0.000 0.980 54 T CB 0.041 68.813 68.868 -0.161 0.000 0.924 54 T HN 0.413 nan 8.240 nan 0.000 0.456 55 L N 3.158 124.222 121.223 -0.264 0.000 2.322 55 L HA 0.566 4.906 4.340 0.001 0.000 0.281 55 L C 0.237 177.012 176.870 -0.158 0.000 1.014 55 L CA -0.795 53.911 54.840 -0.223 0.000 0.815 55 L CB 1.793 43.696 42.059 -0.260 0.000 1.247 55 L HN 0.516 nan 8.230 nan 0.000 0.421 56 T N 4.552 119.046 114.554 -0.100 0.000 2.786 56 T HA 0.718 5.069 4.350 0.001 0.000 0.283 56 T C -0.615 174.016 174.700 -0.114 0.000 0.992 56 T CA -0.435 61.605 62.100 -0.099 0.000 0.954 56 T CB 1.351 70.185 68.868 -0.056 0.000 0.934 56 T HN 0.402 nan 8.240 nan 0.000 0.440 57 L N -0.502 120.634 121.223 -0.145 0.000 2.424 57 L HA 0.989 5.329 4.340 0.001 0.000 0.258 57 L C -0.155 176.679 176.870 -0.059 0.000 0.995 57 L CA -1.525 53.255 54.840 -0.100 0.000 0.821 57 L CB 1.085 43.044 42.059 -0.165 0.000 1.383 57 L HN 0.520 nan 8.230 nan 0.000 0.410 58 R N 0.985 121.502 120.500 0.028 0.000 2.265 58 R HA 0.725 5.065 4.340 0.001 0.000 0.314 58 R C -0.466 175.902 176.300 0.114 0.000 1.053 58 R CA -0.497 55.633 56.100 0.050 0.000 0.931 58 R CB 0.511 30.839 30.300 0.047 0.000 1.024 58 R HN 0.696 nan 8.270 nan 0.000 0.457 59 Q N 1.933 121.770 119.800 0.062 0.000 2.508 59 Q HA 0.396 4.737 4.340 0.001 0.000 0.247 59 Q C 0.996 177.037 176.000 0.068 0.000 1.047 59 Q CA 0.361 56.203 55.803 0.064 0.000 0.783 59 Q CB 1.179 29.938 28.738 0.035 0.000 1.172 59 Q HN 1.209 nan 8.270 nan 0.000 0.515 60 G N 4.229 113.085 108.800 0.093 0.000 2.677 60 G HA2 -0.426 3.535 3.960 0.001 0.000 0.321 60 G HA3 -0.426 3.535 3.960 0.001 0.000 0.321 60 G C 0.674 175.603 174.900 0.050 0.000 1.181 60 G CA 0.837 45.978 45.100 0.068 0.000 0.965 60 G HN 0.543 nan 8.290 nan 0.000 0.548 61 N N 1.832 120.553 118.700 0.035 0.000 2.200 61 N HA 0.310 5.050 4.740 0.001 0.000 0.224 61 N C -0.573 174.948 175.510 0.018 0.000 1.179 61 N CA 0.543 53.608 53.050 0.024 0.000 0.877 61 N CB 0.358 38.856 38.487 0.018 0.000 1.072 61 N HN 0.485 nan 8.380 nan 0.000 0.519 62 D N 0.126 120.539 120.400 0.022 0.000 2.253 62 D HA 0.179 4.819 4.640 0.001 0.000 0.249 62 D C -0.469 175.835 176.300 0.007 0.000 1.049 62 D CA -0.112 53.897 54.000 0.016 0.000 0.929 62 D CB 1.333 42.147 40.800 0.022 0.000 1.176 62 D HN 0.114 nan 8.370 nan 0.000 0.437 63 E N 1.222 121.420 120.200 -0.003 0.000 2.199 63 E HA 0.437 4.787 4.350 0.001 0.000 0.269 63 E C -0.900 175.687 176.600 -0.021 0.000 0.899 63 E CA -0.860 55.527 56.400 -0.021 0.000 0.772 63 E CB 0.951 30.635 29.700 -0.026 0.000 1.155 63 E HN 0.271 nan 8.360 nan 0.000 0.408 64 R N 2.285 122.756 120.500 -0.048 0.000 2.686 64 R HA 0.398 4.739 4.340 0.001 0.000 0.283 64 R C -1.189 175.064 176.300 -0.078 0.000 0.978 64 R CA -0.835 55.240 56.100 -0.042 0.000 0.897 64 R CB 2.444 32.723 30.300 -0.035 0.000 1.192 64 R HN 0.461 nan 8.270 nan 0.000 0.457 65 T N 2.392 116.922 114.554 -0.041 0.000 2.791 65 T HA 0.391 4.742 4.350 0.001 0.000 0.288 65 T C -0.150 174.540 174.700 -0.017 0.000 0.999 65 T CA -0.647 61.423 62.100 -0.051 0.000 0.952 65 T CB 1.241 70.091 68.868 -0.029 0.000 0.938 65 T HN 0.433 nan 8.240 nan 0.000 0.444 66 V N 1.418 121.306 119.914 -0.043 0.000 2.960 66 V HA 0.741 4.861 4.120 0.001 0.000 0.315 66 V C -0.926 175.188 176.094 0.034 0.000 1.087 66 V CA -1.178 61.162 62.300 0.066 0.000 0.982 66 V CB 1.856 33.759 31.823 0.134 0.000 1.039 66 V HN 0.616 nan 8.190 nan 0.000 0.437 67 I N 2.783 123.420 120.570 0.112 0.000 2.354 67 I HA 0.396 4.566 4.170 0.001 0.000 0.292 67 I C 0.114 176.309 176.117 0.130 0.000 0.989 67 I CA -0.703 60.626 61.300 0.049 0.000 1.188 67 I CB 1.634 39.662 38.000 0.047 0.000 1.342 67 I HN 0.493 nan 8.210 nan 0.000 0.457 68 V N 7.972 127.896 119.914 0.016 0.000 2.479 68 V HA 0.103 4.223 4.120 0.001 0.000 0.281 68 V C 1.301 177.479 176.094 0.140 0.000 1.031 68 V CA 0.009 62.361 62.300 0.087 0.000 1.038 68 V CB 0.548 32.234 31.823 -0.229 0.000 0.981 68 V HN 0.662 nan 8.190 nan 0.000 0.478 69 K N 3.045 123.588 120.400 0.238 0.000 2.367 69 K HA 0.512 4.832 4.320 0.001 0.000 0.195 69 K C 0.290 176.988 176.600 0.164 0.000 1.060 69 K CA 0.573 56.953 56.287 0.155 0.000 1.022 69 K CB 1.295 33.867 32.500 0.119 0.000 0.894 69 K HN 0.752 nan 8.250 nan 0.000 0.540 70 A N 1.028 124.006 122.820 0.264 0.000 2.612 70 A HA 0.691 5.012 4.320 0.001 0.000 0.293 70 A C -1.257 176.568 177.584 0.402 0.000 1.075 70 A CA -0.882 51.299 52.037 0.239 0.000 0.680 70 A CB 1.056 20.146 19.000 0.151 0.000 1.279 70 A HN 0.158 nan 8.150 nan 0.000 0.411 71 I N -1.315 119.438 120.570 0.304 0.000 2.569 71 I HA 0.950 5.121 4.170 0.001 0.000 0.296 71 I C -0.416 175.838 176.117 0.228 0.000 1.028 71 I CA -0.395 61.132 61.300 0.378 0.000 1.082 71 I CB 2.278 40.455 38.000 0.295 0.000 1.264 71 I HN 0.714 nan 8.210 nan 0.000 0.429 72 T N 2.118 116.798 114.554 0.211 0.000 2.749 72 T HA 0.340 4.691 4.350 0.001 0.000 0.310 72 T C -0.335 174.440 174.700 0.125 0.000 1.496 72 T CA -0.388 61.778 62.100 0.112 0.000 1.006 72 T CB 1.996 70.880 68.868 0.028 0.000 1.457 72 T HN 0.842 nan 8.240 nan 0.000 0.497 73 E N 0.375 120.642 120.200 0.112 0.000 2.562 73 E HA 0.153 4.504 4.350 0.001 0.000 0.214 73 E C -0.131 176.578 176.600 0.182 0.000 0.979 73 E CA -0.013 56.488 56.400 0.167 0.000 1.002 73 E CB 0.886 30.676 29.700 0.151 0.000 1.048 73 E HN 0.525 nan 8.360 nan 0.000 0.488 74 Q N 1.407 121.245 119.800 0.064 0.000 2.241 74 Q HA 0.334 4.675 4.340 0.001 0.000 0.254 74 Q C -0.138 175.740 176.000 -0.204 0.000 0.917 74 Q CA -0.317 55.482 55.803 -0.006 0.000 0.919 74 Q CB 2.006 30.729 28.738 -0.024 0.000 1.237 74 Q HN -0.069 nan 8.270 nan 0.000 0.434 75 R N 3.146 123.401 120.500 -0.408 0.000 2.204 75 R HA 0.230 4.570 4.340 0.001 0.000 0.341 75 R C -0.452 175.617 176.300 -0.385 0.000 1.035 75 R CA -0.235 55.447 56.100 -0.698 0.000 0.887 75 R CB 0.458 29.897 30.300 -1.436 0.000 1.114 75 R HN 0.578 nan 8.270 nan 0.000 0.473 76 R N 3.671 123.988 120.500 -0.306 0.000 2.602 76 R HA 0.450 4.790 4.340 0.001 0.000 0.237 76 R C -2.145 174.031 176.300 -0.206 0.000 1.219 76 R CA -1.871 54.105 56.100 -0.206 0.000 1.121 76 R CB 0.194 30.395 30.300 -0.164 0.000 1.408 76 R HN 0.556 nan 8.270 nan 0.000 0.559 77 P HA -0.005 nan 4.420 nan 0.000 0.272 77 P C 0.210 177.420 177.300 -0.151 0.000 1.230 77 P CA 0.209 63.227 63.100 -0.137 0.000 0.788 77 P CB 0.456 32.096 31.700 -0.100 0.000 0.949 78 A N 2.396 125.134 122.820 -0.136 0.000 1.900 78 A HA -0.305 4.016 4.320 0.001 0.000 0.225 78 A C 2.574 180.076 177.584 -0.138 0.000 1.414 78 A CA 3.112 55.068 52.037 -0.135 0.000 0.702 78 A CB -1.946 16.994 19.000 -0.100 0.000 0.845 78 A HN 0.608 nan 8.150 nan 0.000 0.478 79 S N -1.555 114.076 115.700 -0.115 0.000 2.406 79 S HA 0.008 4.479 4.470 0.001 0.000 0.228 79 S C 2.161 176.679 174.600 -0.136 0.000 1.020 79 S CA 1.795 59.927 58.200 -0.114 0.000 0.965 79 S CB -0.445 62.703 63.200 -0.087 0.000 0.798 79 S HN 0.850 nan 8.310 nan 0.000 0.488 80 E N 1.035 121.155 120.200 -0.134 0.000 2.046 80 E HA 0.121 4.472 4.350 0.001 0.000 0.190 80 E C 2.203 178.696 176.600 -0.177 0.000 0.982 80 E CA 1.380 57.696 56.400 -0.139 0.000 0.800 80 E CB -1.371 28.257 29.700 -0.121 0.000 0.756 80 E HN 0.671 nan 8.360 nan 0.000 0.449 81 A N 1.151 123.845 122.820 -0.209 0.000 1.851 81 A HA 0.146 4.467 4.320 0.001 0.000 0.216 81 A C 2.900 180.323 177.584 -0.270 0.000 1.195 81 A CA 3.013 54.897 52.037 -0.256 0.000 0.622 81 A CB -1.137 17.674 19.000 -0.315 0.000 0.831 81 A HN 1.325 nan 8.150 nan 0.000 0.444 82 A N -0.956 121.698 122.820 -0.276 0.000 2.144 82 A HA -0.203 4.117 4.320 0.001 0.000 0.225 82 A C 1.697 178.889 177.584 -0.653 0.000 1.181 82 A CA 1.877 53.669 52.037 -0.407 0.000 0.680 82 A CB -0.611 18.227 19.000 -0.271 0.000 0.819 82 A HN 0.436 nan 8.150 nan 0.000 0.485 83 L N -0.954 120.041 121.223 -0.380 0.000 2.627 83 L HA 0.145 4.485 4.340 0.001 0.000 0.233 83 L C 1.568 178.314 176.870 -0.206 0.000 1.144 83 L CA 0.750 55.414 54.840 -0.293 0.000 0.892 83 L CB -0.733 41.224 42.059 -0.170 0.000 1.039 83 L HN 0.449 nan 8.230 nan 0.000 0.442 84 L N -0.867 120.244 121.223 -0.186 0.000 2.591 84 L HA 0.003 4.343 4.340 0.001 0.000 0.228 84 L C 0.210 177.312 176.870 0.387 0.000 1.133 84 L CA 0.127 55.025 54.840 0.096 0.000 0.880 84 L CB -0.056 42.019 42.059 0.026 0.000 1.033 84 L HN 0.254 nan 8.230 nan 0.000 0.450 85 Y N -3.535 116.889 120.300 0.206 0.000 2.670 85 Y HA 0.643 5.193 4.550 0.000 0.000 0.334 85 Y C -0.953 175.041 175.900 0.158 0.000 1.185 85 Y CA -1.671 56.595 58.100 0.277 0.000 1.053 85 Y CB 1.095 39.850 38.460 0.492 0.000 1.298 85 Y HN -0.204 nan 8.280 nan 0.000 0.459 86 E N 1.474 121.853 120.200 0.298 0.000 2.279 86 E HA 0.199 4.550 4.350 0.001 0.000 0.252 86 E C -1.373 175.384 176.600 0.261 0.000 0.894 86 E CA -0.658 55.844 56.400 0.171 0.000 0.785 86 E CB 1.296 31.050 29.700 0.090 0.000 1.237 86 E HN 0.698 nan 8.360 nan 0.000 0.418 87 E N 2.708 123.091 120.200 0.305 0.000 2.413 87 E HA 0.011 4.362 4.350 0.001 0.000 0.263 87 E C -0.244 176.429 176.600 0.120 0.000 1.015 87 E CA -0.086 56.452 56.400 0.229 0.000 0.916 87 E CB 0.661 30.497 29.700 0.226 0.000 0.947 87 E HN 0.522 nan 8.360 nan 0.000 0.440 88 T N 1.355 115.957 114.554 0.080 0.000 2.898 88 T HA 0.303 4.654 4.350 0.001 0.000 0.301 88 T C 1.152 175.877 174.700 0.042 0.000 1.049 88 T CA -0.215 61.914 62.100 0.048 0.000 1.095 88 T CB 1.571 70.454 68.868 0.027 0.000 0.976 88 T HN 0.535 nan 8.240 nan 0.000 0.539 89 A N 0.840 123.679 122.820 0.031 0.000 1.902 89 A HA -0.092 4.229 4.320 0.001 0.000 0.217 89 A C 2.289 179.886 177.584 0.021 0.000 1.181 89 A CA 1.812 53.864 52.037 0.025 0.000 0.623 89 A CB -1.050 17.960 19.000 0.018 0.000 0.818 89 A HN 1.048 nan 8.150 nan 0.000 0.443 90 E N -0.402 119.808 120.200 0.017 0.000 2.110 90 E HA -0.171 4.179 4.350 0.001 0.000 0.193 90 E C 2.156 178.765 176.600 0.014 0.000 0.988 90 E CA 1.279 57.686 56.400 0.012 0.000 0.804 90 E CB -0.155 29.550 29.700 0.008 0.000 0.745 90 E HN 0.571 nan 8.360 nan 0.000 0.458 91 S N -0.134 115.577 115.700 0.018 0.000 2.368 91 S HA -0.137 4.334 4.470 0.001 0.000 0.224 91 S C 2.191 176.806 174.600 0.026 0.000 1.029 91 S CA 1.428 59.639 58.200 0.019 0.000 0.988 91 S CB -0.416 62.799 63.200 0.024 0.000 0.838 91 S HN 0.364 nan 8.310 nan 0.000 0.462 92 V N 0.397 120.332 119.914 0.034 0.000 2.295 92 V HA -0.136 3.985 4.120 0.001 0.000 0.246 92 V C 2.104 178.212 176.094 0.024 0.000 1.049 92 V CA 2.195 64.516 62.300 0.035 0.000 1.024 92 V CB -1.401 30.444 31.823 0.037 0.000 0.648 92 V HN 0.528 nan 8.190 nan 0.000 0.447 93 E N 0.602 120.814 120.200 0.019 0.000 2.058 93 E HA -0.227 4.123 4.350 0.001 0.000 0.194 93 E C 2.323 178.930 176.600 0.012 0.000 0.997 93 E CA 1.704 58.113 56.400 0.014 0.000 0.801 93 E CB -0.307 29.400 29.700 0.011 0.000 0.746 93 E HN 0.625 nan 8.360 nan 0.000 0.450 94 K N 0.666 121.072 120.400 0.011 0.000 2.063 94 K HA -0.132 4.188 4.320 0.001 0.000 0.208 94 K C 2.290 178.896 176.600 0.010 0.000 1.048 94 K CA 0.944 57.236 56.287 0.009 0.000 0.928 94 K CB -0.104 32.400 32.500 0.006 0.000 0.713 94 K HN 0.030 nan 8.250 nan 0.000 0.442 95 R N 0.752 121.260 120.500 0.013 0.000 2.070 95 R HA -0.120 4.221 4.340 0.001 0.000 0.233 95 R C 2.235 178.543 176.300 0.014 0.000 1.137 95 R CA 1.318 57.427 56.100 0.015 0.000 0.945 95 R CB -0.080 30.233 30.300 0.022 0.000 0.845 95 R HN 0.215 nan 8.270 nan 0.000 0.430 96 E N 1.045 121.254 120.200 0.015 0.000 2.021 96 E HA -0.235 4.116 4.350 0.001 0.000 0.200 96 E C 1.892 178.497 176.600 0.010 0.000 1.015 96 E CA 1.406 57.813 56.400 0.012 0.000 0.824 96 E CB -0.286 29.421 29.700 0.012 0.000 0.762 96 E HN 0.328 nan 8.360 nan 0.000 0.454 97 K N 0.236 120.642 120.400 0.009 0.000 2.089 97 K HA -0.148 4.173 4.320 0.001 0.000 0.210 97 K C 2.329 178.933 176.600 0.007 0.000 1.048 97 K CA 1.610 57.901 56.287 0.007 0.000 0.926 97 K CB -0.266 32.237 32.500 0.006 0.000 0.714 97 K HN 0.126 nan 8.250 nan 0.000 0.448 98 M N -0.024 119.580 119.600 0.007 0.000 2.159 98 M HA -0.162 4.319 4.480 0.001 0.000 0.263 98 M C 2.330 178.635 176.300 0.007 0.000 1.063 98 M CA 1.410 56.714 55.300 0.007 0.000 1.110 98 M CB -0.219 32.386 32.600 0.007 0.000 1.374 98 M HN 0.248 nan 8.290 nan 0.000 0.411 99 A N 0.447 123.272 122.820 0.008 0.000 1.873 99 A HA -0.134 4.186 4.320 0.001 0.000 0.215 99 A C 1.989 179.578 177.584 0.007 0.000 1.186 99 A CA 1.127 53.169 52.037 0.008 0.000 0.616 99 A CB -0.738 18.268 19.000 0.010 0.000 0.823 99 A HN 0.354 nan 8.150 nan 0.000 0.442 100 L N -0.510 120.717 121.223 0.007 0.000 1.970 100 L HA -0.230 4.110 4.340 0.001 0.000 0.212 100 L C 3.122 179.995 176.870 0.005 0.000 1.071 100 L CA 2.214 57.057 54.840 0.006 0.000 0.751 100 L CB -1.760 40.302 42.059 0.005 0.000 0.889 100 L HN 0.471 nan 8.230 nan 0.000 0.432 101 A N 0.096 122.919 122.820 0.005 0.000 1.948 101 A HA -0.300 4.021 4.320 0.001 0.000 0.220 101 A C 2.689 180.275 177.584 0.005 0.000 1.177 101 A CA 2.816 54.856 52.037 0.004 0.000 0.636 101 A CB -0.832 18.171 19.000 0.004 0.000 0.815 101 A HN 0.455 nan 8.150 nan 0.000 0.449 102 R N -1.167 119.336 120.500 0.005 0.000 2.082 102 R HA -0.129 4.211 4.340 0.001 0.000 0.234 102 R C 2.566 178.869 176.300 0.005 0.000 1.136 102 R CA 3.092 59.195 56.100 0.005 0.000 0.935 102 R CB -1.832 28.472 30.300 0.006 0.000 0.842 102 R HN 0.858 nan 8.270 nan 0.000 0.430 103 K N 1.013 121.416 120.400 0.005 0.000 2.281 103 K HA 0.182 4.503 4.320 0.001 0.000 0.203 103 K C 2.261 178.863 176.600 0.004 0.000 1.046 103 K CA 1.463 57.753 56.287 0.004 0.000 0.938 103 K CB -0.639 31.863 32.500 0.004 0.000 0.737 103 K HN 0.503 nan 8.250 nan 0.000 0.458 104 L N 0.011 121.236 121.223 0.004 0.000 2.034 104 L HA -0.136 4.205 4.340 0.001 0.000 0.203 104 L C 3.081 179.953 176.870 0.003 0.000 1.074 104 L CA 1.500 56.342 54.840 0.003 0.000 0.748 104 L CB -0.784 41.276 42.059 0.003 0.000 0.905 104 L HN 0.633 nan 8.230 nan 0.000 0.439 105 N N -0.049 118.653 118.700 0.003 0.000 2.417 105 N HA -0.149 4.592 4.740 0.001 0.000 0.187 105 N C 1.725 177.237 175.510 0.003 0.000 1.027 105 N CA 1.469 54.521 53.050 0.003 0.000 0.891 105 N CB -0.539 37.950 38.487 0.003 0.000 0.956 105 N HN 0.525 nan 8.380 nan 0.000 0.442 106 A N 0.157 122.979 122.820 0.003 0.000 1.855 106 A HA 0.431 4.752 4.320 0.001 0.000 0.213 106 A C 2.430 180.016 177.584 0.003 0.000 1.195 106 A CA 1.665 53.704 52.037 0.003 0.000 0.610 106 A CB -0.842 18.160 19.000 0.004 0.000 0.837 106 A HN 1.313 nan 8.150 nan 0.000 0.444 107 L N 0.004 121.229 121.223 0.003 0.000 2.855 107 L HA 0.546 4.886 4.340 0.001 0.000 0.257 107 L C 0.846 177.717 176.870 0.002 0.000 1.206 107 L CA 1.475 56.316 54.840 0.002 0.000 1.042 107 L CB -2.317 39.743 42.059 0.002 0.000 1.321 107 L HN 1.059 nan 8.230 nan 0.000 0.417 108 T N 0.000 114.555 114.554 0.002 0.000 3.816 108 T HA 0.000 4.351 4.350 0.001 0.000 0.228 108 T CA 0.000 62.101 62.100 0.002 0.000 1.349 108 T CB 0.000 68.869 68.868 0.002 0.000 0.612 108 T HN 0.000 nan 8.240 nan 0.000 0.658