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 2bje_1_G DATA FIRST_RESID 5 DATA SEQUENCE MLKRMYARVY GLVQGVGFRK FVQIHAIRLG IKGYAKNLPD GSVEVVAEGY DATA SEQUENCE EEALSKLLER IKQGPPAAEV EKVDYSFSEY KGEFEDFETY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.287 176.300 -0.022 0.000 1.140 5 M CA 0.000 55.340 55.300 0.066 0.000 0.988 5 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 6 L N 3.088 124.169 121.223 -0.237 0.000 2.416 6 L HA 0.521 4.863 4.340 0.004 0.000 0.272 6 L C 0.012 176.798 176.870 -0.141 0.000 1.161 6 L CA 0.076 54.641 54.840 -0.458 0.000 0.845 6 L CB 0.423 41.959 42.059 -0.872 0.000 1.119 6 L HN 0.578 nan 8.230 nan 0.000 0.464 7 K N 3.176 123.581 120.400 0.008 0.000 2.509 7 K HA 0.490 4.812 4.320 0.004 0.000 0.266 7 K C -1.127 175.628 176.600 0.258 0.000 0.987 7 K CA -0.947 55.438 56.287 0.163 0.000 0.868 7 K CB 2.652 35.255 32.500 0.172 0.000 1.421 7 K HN 0.439 nan 8.250 nan 0.000 0.444 8 R N 1.461 122.096 120.500 0.225 0.000 2.460 8 R HA 0.480 4.822 4.340 0.004 0.000 0.303 8 R C -0.727 175.624 176.300 0.086 0.000 0.968 8 R CA -0.414 55.744 56.100 0.096 0.000 0.889 8 R CB 1.231 31.513 30.300 -0.030 0.000 1.123 8 R HN 0.660 nan 8.270 nan 0.000 0.455 9 M N 4.152 123.728 119.600 -0.040 0.000 2.383 9 M HA 0.355 4.837 4.480 0.004 0.000 0.325 9 M C -1.837 174.265 176.300 -0.330 0.000 1.092 9 M CA -0.682 54.527 55.300 -0.151 0.000 0.961 9 M CB 1.527 34.045 32.600 -0.137 0.000 1.672 9 M HN 0.650 nan 8.290 nan 0.000 0.438 10 Y N 2.549 122.813 120.300 -0.059 0.000 2.341 10 Y HA 0.737 5.289 4.550 0.004 0.000 0.337 10 Y C -0.169 175.718 175.900 -0.021 0.000 1.014 10 Y CA -0.685 57.388 58.100 -0.045 0.000 1.111 10 Y CB 2.026 40.470 38.460 -0.026 0.000 1.194 10 Y HN 0.757 nan 8.280 nan 0.000 0.462 11 A N 3.974 126.869 122.820 0.126 0.000 2.398 11 A HA 0.768 5.090 4.320 0.004 0.000 0.301 11 A C -1.211 176.407 177.584 0.056 0.000 1.041 11 A CA -0.878 51.227 52.037 0.113 0.000 0.711 11 A CB 1.325 20.369 19.000 0.074 0.000 1.240 11 A HN 0.817 nan 8.150 nan 0.000 0.420 12 R N 1.954 122.456 120.500 0.003 0.000 2.343 12 R HA 0.626 4.968 4.340 0.004 0.000 0.320 12 R C -1.478 174.628 176.300 -0.323 0.000 0.956 12 R CA -0.215 55.769 56.100 -0.194 0.000 0.836 12 R CB 1.315 31.466 30.300 -0.250 0.000 1.151 12 R HN 0.493 nan 8.270 nan 0.000 0.450 13 V N 5.647 125.337 119.914 -0.373 0.000 2.435 13 V HA 0.419 4.541 4.120 0.004 0.000 0.290 13 V C -0.828 174.973 176.094 -0.488 0.000 1.030 13 V CA -0.652 61.450 62.300 -0.331 0.000 0.881 13 V CB 1.069 32.713 31.823 -0.299 0.000 0.983 13 V HN 0.665 nan 8.190 nan 0.000 0.445 14 Y N 2.281 122.526 120.300 -0.092 0.000 2.468 14 Y HA 0.898 5.450 4.550 0.003 0.000 0.342 14 Y C 0.793 176.630 175.900 -0.106 0.000 1.021 14 Y CA 0.249 58.297 58.100 -0.088 0.000 1.079 14 Y CB 2.367 40.799 38.460 -0.046 0.000 1.226 14 Y HN 0.980 nan 8.280 nan 0.000 0.460 15 G N 0.604 109.446 108.800 0.071 0.000 2.302 15 G HA2 0.085 4.048 3.960 0.004 0.000 0.276 15 G HA3 0.085 4.048 3.960 0.004 0.000 0.276 15 G C -2.266 172.609 174.900 -0.040 0.000 1.316 15 G CA -1.259 43.840 45.100 -0.002 0.000 0.988 15 G HN 0.581 nan 8.290 nan 0.000 0.479 16 L N 1.406 122.599 121.223 -0.050 0.000 2.401 16 L HA 0.587 4.929 4.340 0.004 0.000 0.283 16 L C 1.183 177.995 176.870 -0.096 0.000 1.151 16 L CA 0.589 55.398 54.840 -0.052 0.000 0.942 16 L CB 0.548 42.590 42.059 -0.029 0.000 1.283 16 L HN 1.300 nan 8.230 nan 0.000 0.442 17 V N 0.653 120.482 119.914 -0.141 0.000 3.398 17 V HA 0.357 4.480 4.120 0.004 0.000 0.298 17 V C 0.513 176.544 176.094 -0.105 0.000 1.496 17 V CA -0.292 61.856 62.300 -0.253 0.000 1.044 17 V CB -0.727 30.728 31.823 -0.613 0.000 0.880 17 V HN 0.659 nan 8.190 nan 0.000 0.443 18 Q N 1.119 120.896 119.800 -0.038 0.000 2.230 18 Q HA 0.621 4.963 4.340 0.004 0.000 0.253 18 Q C 1.073 177.096 176.000 0.038 0.000 0.919 18 Q CA 0.025 55.842 55.803 0.023 0.000 0.908 18 Q CB 1.596 30.343 28.738 0.016 0.000 1.245 18 Q HN 0.630 nan 8.270 nan 0.000 0.437 19 G N 0.678 109.514 108.800 0.060 0.000 2.176 19 G HA2 -0.283 3.680 3.960 0.004 0.000 0.253 19 G HA3 -0.283 3.680 3.960 0.004 0.000 0.253 19 G C 0.420 175.351 174.900 0.050 0.000 0.979 19 G CA 0.425 45.553 45.100 0.047 0.000 0.641 19 G HN 0.785 nan 8.290 nan 0.000 0.530 20 V N -3.292 116.664 119.914 0.070 0.000 3.159 20 V HA 0.698 4.820 4.120 0.004 0.000 0.333 20 V C 1.534 177.679 176.094 0.084 0.000 1.424 20 V CA 0.996 63.333 62.300 0.062 0.000 1.125 20 V CB 0.047 31.896 31.823 0.043 0.000 1.075 20 V HN 2.143 nan 8.190 nan 0.000 0.482 21 G N 0.560 109.425 108.800 0.109 0.000 2.141 21 G HA2 -0.366 3.596 3.960 0.004 0.000 0.242 21 G HA3 -0.366 3.596 3.960 0.004 0.000 0.242 21 G C 0.318 175.311 174.900 0.155 0.000 0.982 21 G CA 0.600 45.767 45.100 0.111 0.000 0.662 21 G HN 0.724 nan 8.290 nan 0.000 0.527 22 F N 0.839 120.818 119.950 0.050 0.000 2.234 22 F HA 0.192 4.721 4.527 0.004 0.000 0.296 22 F C 2.616 178.520 175.800 0.172 0.000 1.089 22 F CA 1.832 59.872 58.000 0.067 0.000 1.343 22 F CB -0.013 38.999 39.000 0.021 0.000 1.040 22 F HN 0.174 nan 8.300 nan 0.000 0.498 23 R N 0.291 120.949 120.500 0.263 0.000 2.119 23 R HA -0.037 4.305 4.340 0.004 0.000 0.222 23 R C 1.939 178.297 176.300 0.097 0.000 1.088 23 R CA 1.314 57.532 56.100 0.197 0.000 0.984 23 R CB -0.197 30.246 30.300 0.238 0.000 0.884 23 R HN 0.279 nan 8.270 nan 0.000 0.447 24 K N -0.167 120.289 120.400 0.093 0.000 2.243 24 K HA -0.037 4.285 4.320 0.004 0.000 0.201 24 K C 1.686 178.297 176.600 0.019 0.000 1.051 24 K CA 0.676 56.992 56.287 0.048 0.000 0.970 24 K CB -0.058 32.473 32.500 0.053 0.000 0.755 24 K HN 0.078 nan 8.250 nan 0.000 0.465 25 F N 1.905 121.781 119.950 -0.123 0.000 2.102 25 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 25 F C 1.929 177.617 175.800 -0.187 0.000 1.105 25 F CA 1.198 59.118 58.000 -0.134 0.000 1.239 25 F CB -0.148 38.760 39.000 -0.152 0.000 0.991 25 F HN -0.301 nan 8.300 nan 0.000 0.474 26 V N 0.680 120.477 119.914 -0.196 0.000 2.343 26 V HA -0.337 3.785 4.120 0.004 0.000 0.247 26 V C 2.405 178.159 176.094 -0.567 0.000 1.051 26 V CA 2.291 64.359 62.300 -0.388 0.000 1.036 26 V CB -0.923 30.722 31.823 -0.296 0.000 0.654 26 V HN 0.493 nan 8.190 nan 0.000 0.451 27 Q N -0.179 119.373 119.800 -0.414 0.000 2.030 27 Q HA -0.208 4.134 4.340 0.004 0.000 0.204 27 Q C 2.284 178.037 176.000 -0.413 0.000 0.986 27 Q CA 2.271 57.812 55.803 -0.437 0.000 0.843 27 Q CB -0.151 28.568 28.738 -0.032 0.000 0.904 27 Q HN 0.609 nan 8.270 nan 0.000 0.420 28 I N 0.136 120.496 120.570 -0.350 0.000 2.264 28 I HA -0.292 3.880 4.170 0.004 0.000 0.248 28 I C 2.168 177.971 176.117 -0.523 0.000 1.111 28 I CA 1.295 62.354 61.300 -0.401 0.000 1.382 28 I CB -0.912 36.832 38.000 -0.427 0.000 1.060 28 I HN 0.381 nan 8.210 nan 0.000 0.418 29 H N 0.713 119.497 119.070 -0.477 0.000 2.436 29 H HA 0.122 4.678 4.556 0.001 0.000 0.294 29 H C 2.369 177.460 175.328 -0.395 0.000 1.048 29 H CA 1.264 57.040 56.048 -0.454 0.000 1.353 29 H CB 0.159 29.549 29.762 -0.620 0.000 1.414 29 H HN 0.302 nan 8.280 nan 0.000 0.536 30 A N 1.141 123.692 122.820 -0.447 0.000 1.902 30 A HA -0.095 4.228 4.320 0.004 0.000 0.217 30 A C 2.538 179.971 177.584 -0.252 0.000 1.181 30 A CA 1.021 52.784 52.037 -0.458 0.000 0.623 30 A CB -0.672 17.706 19.000 -1.037 0.000 0.818 30 A HN 0.265 nan 8.150 nan 0.000 0.443 31 I N -1.264 119.160 120.570 -0.244 0.000 2.439 31 I HA -0.189 3.983 4.170 0.004 0.000 0.251 31 I C 2.663 178.721 176.117 -0.098 0.000 1.139 31 I CA 0.997 62.232 61.300 -0.109 0.000 1.438 31 I CB -0.268 37.675 38.000 -0.095 0.000 1.085 31 I HN 0.261 nan 8.210 nan 0.000 0.427 32 R N 0.447 120.859 120.500 -0.147 0.000 2.148 32 R HA -0.018 4.325 4.340 0.004 0.000 0.227 32 R C 1.859 178.120 176.300 -0.064 0.000 1.103 32 R CA 0.956 56.991 56.100 -0.108 0.000 0.983 32 R CB -0.016 30.199 30.300 -0.142 0.000 0.874 32 R HN 0.336 nan 8.270 nan 0.000 0.451 33 L N -0.642 120.544 121.223 -0.062 0.000 2.592 33 L HA 0.234 4.576 4.340 0.004 0.000 0.227 33 L C 0.796 177.673 176.870 0.011 0.000 1.127 33 L CA 0.126 54.950 54.840 -0.027 0.000 0.884 33 L CB 0.540 42.578 42.059 -0.036 0.000 1.065 33 L HN 0.368 nan 8.230 nan 0.000 0.457 34 G N 1.311 110.119 108.800 0.014 0.000 2.198 34 G HA2 -0.281 3.681 3.960 0.004 0.000 0.257 34 G HA3 -0.281 3.681 3.960 0.004 0.000 0.257 34 G C -0.035 174.920 174.900 0.092 0.000 1.042 34 G CA -0.039 45.096 45.100 0.059 0.000 0.791 34 G HN 0.294 nan 8.290 nan 0.000 0.502 35 I N -0.189 120.426 120.570 0.075 0.000 2.412 35 I HA 0.461 4.633 4.170 0.004 0.000 0.296 35 I C 0.514 176.769 176.117 0.230 0.000 0.987 35 I CA -0.743 60.634 61.300 0.128 0.000 1.180 35 I CB 1.568 39.605 38.000 0.063 0.000 1.340 35 I HN -0.010 nan 8.210 nan 0.000 0.455 36 K N 3.239 123.799 120.400 0.267 0.000 2.238 36 K HA 0.875 5.197 4.320 0.004 0.000 0.239 36 K C -0.041 176.593 176.600 0.057 0.000 0.987 36 K CA -0.611 55.841 56.287 0.274 0.000 0.857 36 K CB 2.161 34.821 32.500 0.268 0.000 1.154 36 K HN 0.850 nan 8.250 nan 0.000 0.439 37 G N 0.179 108.677 108.800 -0.502 0.000 2.247 37 G HA2 0.054 4.017 3.960 0.004 0.000 0.229 37 G HA3 0.054 4.017 3.960 0.004 0.000 0.229 37 G C -2.119 171.777 174.900 -1.673 0.000 1.345 37 G CA -0.451 43.696 45.100 -1.587 0.000 1.100 37 G HN 0.631 nan 8.290 nan 0.000 0.473 38 Y N -1.995 117.350 120.300 -1.592 0.000 2.670 38 Y HA 0.898 5.451 4.550 0.004 0.000 0.334 38 Y C -0.334 175.246 175.900 -0.533 0.000 1.185 38 Y CA -1.177 56.236 58.100 -1.144 0.000 1.053 38 Y CB 1.214 39.472 38.460 -0.336 0.000 1.298 38 Y HN 1.815 nan 8.280 nan 0.000 0.459 39 A N 2.147 125.063 122.820 0.159 0.000 2.374 39 A HA 0.744 5.066 4.320 0.004 0.000 0.305 39 A C -1.445 176.376 177.584 0.395 0.000 1.053 39 A CA -0.936 51.297 52.037 0.327 0.000 0.726 39 A CB 1.646 20.897 19.000 0.418 0.000 1.229 39 A HN 0.783 nan 8.150 nan 0.000 0.431 40 K N 2.543 123.157 120.400 0.357 0.000 2.471 40 K HA 0.317 4.639 4.320 0.004 0.000 0.252 40 K C -0.909 175.808 176.600 0.196 0.000 0.938 40 K CA -0.436 56.034 56.287 0.305 0.000 0.796 40 K CB 1.093 33.776 32.500 0.305 0.000 1.161 40 K HN 0.873 nan 8.250 nan 0.000 0.425 41 N N 4.063 122.857 118.700 0.158 0.000 2.483 41 N HA 0.095 4.838 4.740 0.004 0.000 0.264 41 N C -0.607 174.946 175.510 0.072 0.000 1.197 41 N CA -0.123 52.987 53.050 0.099 0.000 0.927 41 N CB 0.630 39.168 38.487 0.084 0.000 1.065 41 N HN 0.279 nan 8.380 nan 0.000 0.461 42 L N 3.878 125.125 121.223 0.040 0.000 2.360 42 L HA 0.320 4.662 4.340 0.004 0.000 0.271 42 L C -1.231 175.653 176.870 0.024 0.000 1.057 42 L CA -1.869 52.988 54.840 0.028 0.000 0.803 42 L CB 1.345 43.411 42.059 0.011 0.000 1.207 42 L HN 0.412 nan 8.230 nan 0.000 0.445 43 P HA -0.154 nan 4.420 nan 0.000 0.225 43 P C 0.483 177.796 177.300 0.021 0.000 1.148 43 P CA 0.952 64.065 63.100 0.021 0.000 0.779 43 P CB -0.022 31.689 31.700 0.018 0.000 0.780 44 D N -1.517 118.897 120.400 0.024 0.000 2.340 44 D HA 0.068 4.710 4.640 0.004 0.000 0.220 44 D C 1.490 177.807 176.300 0.029 0.000 1.039 44 D CA 0.702 54.720 54.000 0.030 0.000 0.866 44 D CB -0.663 40.164 40.800 0.045 0.000 0.913 44 D HN 0.236 nan 8.370 nan 0.000 0.523 45 G N -0.023 108.787 108.800 0.016 0.000 2.213 45 G HA2 -0.270 3.692 3.960 0.004 0.000 0.226 45 G HA3 -0.270 3.692 3.960 0.004 0.000 0.226 45 G C 0.475 175.362 174.900 -0.022 0.000 0.992 45 G CA 0.410 45.512 45.100 0.004 0.000 0.632 45 G HN 0.838 nan 8.290 nan 0.000 0.511 46 S N -0.835 114.849 115.700 -0.027 0.000 2.661 46 S HA 0.777 5.250 4.470 0.004 0.000 0.265 46 S C -0.012 174.513 174.600 -0.125 0.000 1.225 46 S CA 0.113 58.242 58.200 -0.117 0.000 0.986 46 S CB 2.305 65.398 63.200 -0.177 0.000 1.008 46 S HN 1.174 nan 8.310 nan 0.000 0.565 47 V N 1.024 120.824 119.914 -0.189 0.000 2.760 47 V HA 0.478 4.601 4.120 0.004 0.000 0.309 47 V C -0.714 175.354 176.094 -0.044 0.000 1.077 47 V CA -0.696 61.563 62.300 -0.068 0.000 0.910 47 V CB 1.864 33.654 31.823 -0.055 0.000 1.008 47 V HN 0.986 nan 8.190 nan 0.000 0.424 48 E N 2.490 122.720 120.200 0.050 0.000 2.166 48 E HA 0.631 4.983 4.350 0.004 0.000 0.275 48 E C -1.385 175.275 176.600 0.100 0.000 0.941 48 E CA -0.522 55.916 56.400 0.063 0.000 0.784 48 E CB 2.465 32.221 29.700 0.093 0.000 1.115 48 E HN 0.422 nan 8.360 nan 0.000 0.399 49 V N 3.561 123.511 119.914 0.060 0.000 2.495 49 V HA 0.355 4.477 4.120 0.004 0.000 0.298 49 V C -0.391 175.596 176.094 -0.178 0.000 1.031 49 V CA -0.775 61.529 62.300 0.007 0.000 0.871 49 V CB 1.823 33.721 31.823 0.125 0.000 0.988 49 V HN 0.394 nan 8.190 nan 0.000 0.432 50 V N 3.773 123.376 119.914 -0.518 0.000 2.483 50 V HA 0.882 5.004 4.120 0.004 0.000 0.297 50 V C 0.042 175.799 176.094 -0.562 0.000 1.027 50 V CA -0.358 61.565 62.300 -0.627 0.000 0.855 50 V CB 1.639 32.915 31.823 -0.912 0.000 0.995 50 V HN 1.035 nan 8.190 nan 0.000 0.424 51 A N 4.269 126.919 122.820 -0.282 0.000 2.414 51 A HA 0.901 5.223 4.320 0.004 0.000 0.306 51 A C -0.806 176.795 177.584 0.027 0.000 1.054 51 A CA -0.622 51.381 52.037 -0.058 0.000 0.724 51 A CB 1.672 20.719 19.000 0.077 0.000 1.267 51 A HN 0.754 nan 8.150 nan 0.000 0.418 52 E N 0.336 120.626 120.200 0.149 0.000 2.272 52 E HA 0.655 5.008 4.350 0.004 0.000 0.269 52 E C -0.038 176.712 176.600 0.250 0.000 0.877 52 E CA -0.383 56.166 56.400 0.248 0.000 0.755 52 E CB 2.476 32.352 29.700 0.294 0.000 1.192 52 E HN 1.240 nan 8.360 nan 0.000 0.422 53 G N 1.310 110.224 108.800 0.189 0.000 2.336 53 G HA2 0.074 4.036 3.960 0.004 0.000 0.286 53 G HA3 0.074 4.036 3.960 0.004 0.000 0.286 53 G C -1.772 173.072 174.900 -0.093 0.000 1.269 53 G CA -0.942 44.178 45.100 0.034 0.000 0.873 53 G HN 0.354 nan 8.290 nan 0.000 0.494 54 Y N 1.744 122.045 120.300 0.002 0.000 2.397 54 Y HA 0.265 4.817 4.550 0.004 0.000 0.335 54 Y C 2.207 178.104 175.900 -0.005 0.000 1.213 54 Y CA 0.749 58.830 58.100 -0.031 0.000 1.391 54 Y CB 1.078 39.513 38.460 -0.043 0.000 1.293 54 Y HN 0.770 nan 8.280 nan 0.000 0.557 55 E N 0.211 120.489 120.200 0.130 0.000 2.204 55 E HA -0.226 4.126 4.350 0.004 0.000 0.194 55 E C 1.449 178.079 176.600 0.051 0.000 0.989 55 E CA 1.375 57.788 56.400 0.022 0.000 0.824 55 E CB -0.143 29.475 29.700 -0.137 0.000 0.756 55 E HN 0.877 nan 8.360 nan 0.000 0.477 56 E N 1.291 121.530 120.200 0.065 0.000 2.047 56 E HA -0.192 4.160 4.350 0.004 0.000 0.191 56 E C 2.138 178.769 176.600 0.052 0.000 0.987 56 E CA 1.154 57.578 56.400 0.040 0.000 0.799 56 E CB -0.158 29.546 29.700 0.006 0.000 0.752 56 E HN 0.340 nan 8.360 nan 0.000 0.449 57 A N 0.911 123.779 122.820 0.080 0.000 1.972 57 A HA -0.141 4.181 4.320 0.004 0.000 0.219 57 A C 2.177 179.798 177.584 0.063 0.000 1.169 57 A CA 1.097 53.172 52.037 0.064 0.000 0.635 57 A CB -0.565 18.488 19.000 0.089 0.000 0.810 57 A HN 0.304 nan 8.150 nan 0.000 0.446 58 L N -0.780 120.507 121.223 0.108 0.000 2.072 58 L HA -0.126 4.216 4.340 0.004 0.000 0.205 58 L C 2.844 179.774 176.870 0.100 0.000 1.079 58 L CA 1.257 56.172 54.840 0.126 0.000 0.752 58 L CB -0.521 41.690 42.059 0.255 0.000 0.906 58 L HN 0.299 nan 8.230 nan 0.000 0.436 59 S N 0.209 115.981 115.700 0.121 0.000 2.353 59 S HA -0.213 4.259 4.470 0.004 0.000 0.222 59 S C 1.914 176.520 174.600 0.009 0.000 1.035 59 S CA 1.485 59.733 58.200 0.079 0.000 1.025 59 S CB -0.198 63.047 63.200 0.075 0.000 0.902 59 S HN 0.370 nan 8.310 nan 0.000 0.440 60 K N 0.691 121.092 120.400 0.003 0.000 2.074 60 K HA -0.147 4.176 4.320 0.004 0.000 0.209 60 K C 2.101 178.662 176.600 -0.066 0.000 1.048 60 K CA 1.276 57.544 56.287 -0.031 0.000 0.926 60 K CB -0.466 32.017 32.500 -0.028 0.000 0.713 60 K HN 0.180 nan 8.250 nan 0.000 0.444 61 L N 1.384 122.569 121.223 -0.063 0.000 2.046 61 L HA -0.136 4.206 4.340 0.004 0.000 0.208 61 L C 2.106 178.912 176.870 -0.106 0.000 1.077 61 L CA 1.307 56.083 54.840 -0.107 0.000 0.747 61 L CB -0.569 41.430 42.059 -0.099 0.000 0.896 61 L HN 0.126 nan 8.230 nan 0.000 0.432 62 L N -0.175 120.986 121.223 -0.102 0.000 2.079 62 L HA -0.221 4.121 4.340 0.004 0.000 0.210 62 L C 2.341 179.148 176.870 -0.105 0.000 1.081 62 L CA 1.753 56.496 54.840 -0.160 0.000 0.752 62 L CB -0.865 41.023 42.059 -0.284 0.000 0.896 62 L HN 0.443 nan 8.230 nan 0.000 0.433 63 E N -0.891 119.263 120.200 -0.076 0.000 2.085 63 E HA -0.233 4.119 4.350 0.004 0.000 0.194 63 E C 2.148 178.733 176.600 -0.025 0.000 0.994 63 E CA 1.119 57.492 56.400 -0.044 0.000 0.801 63 E CB -0.130 29.545 29.700 -0.042 0.000 0.743 63 E HN 0.407 nan 8.360 nan 0.000 0.453 64 R N 0.486 120.948 120.500 -0.062 0.000 2.092 64 R HA -0.048 4.294 4.340 0.004 0.000 0.231 64 R C 2.315 178.732 176.300 0.194 0.000 1.119 64 R CA 0.819 56.919 56.100 -0.000 0.000 0.970 64 R CB -0.640 29.472 30.300 -0.313 0.000 0.864 64 R HN 0.304 nan 8.270 nan 0.000 0.440 65 I N 1.183 121.812 120.570 0.099 0.000 2.252 65 I HA -0.256 3.916 4.170 0.004 0.000 0.245 65 I C 2.077 178.340 176.117 0.243 0.000 1.102 65 I CA 1.323 62.742 61.300 0.198 0.000 1.385 65 I CB -0.180 37.895 38.000 0.125 0.000 1.064 65 I HN 0.136 nan 8.210 nan 0.000 0.414 66 K N 0.347 120.817 120.400 0.117 0.000 2.147 66 K HA -0.210 4.112 4.320 0.004 0.000 0.205 66 K C 2.029 178.685 176.600 0.094 0.000 1.049 66 K CA 1.264 57.609 56.287 0.097 0.000 0.936 66 K CB -0.157 32.375 32.500 0.054 0.000 0.722 66 K HN 0.495 nan 8.250 nan 0.000 0.446 67 Q N -0.012 119.841 119.800 0.088 0.000 2.061 67 Q HA 0.066 4.408 4.340 0.004 0.000 0.195 67 Q C 0.772 176.762 176.000 -0.016 0.000 0.967 67 Q CA 0.574 56.401 55.803 0.040 0.000 0.829 67 Q CB 0.178 28.939 28.738 0.038 0.000 0.900 67 Q HN 0.385 nan 8.270 nan 0.000 0.450 68 G N 1.789 110.538 108.800 -0.085 0.000 2.846 68 G HA2 -0.181 3.781 3.960 0.004 0.000 0.660 68 G HA3 -0.181 3.781 3.960 0.004 0.000 0.660 68 G C -2.749 171.628 174.900 -0.872 0.000 1.464 68 G CA -0.576 44.277 45.100 -0.413 0.000 0.891 68 G HN 0.111 nan 8.290 nan 0.000 0.552 69 P HA 0.301 nan 4.420 nan 0.000 0.274 69 P C -2.009 175.147 177.300 -0.240 0.000 1.231 69 P CA -1.300 61.441 63.100 -0.599 0.000 0.790 69 P CB 0.584 32.035 31.700 -0.416 0.000 0.951 70 P HA -0.120 nan 4.420 nan 0.000 0.223 70 P C 1.250 178.524 177.300 -0.044 0.000 1.144 70 P CA 1.471 64.534 63.100 -0.061 0.000 0.783 70 P CB -0.388 31.296 31.700 -0.028 0.000 0.771 71 A N -0.875 121.919 122.820 -0.043 0.000 2.119 71 A HA 0.281 4.603 4.320 0.004 0.000 0.217 71 A C 1.344 178.918 177.584 -0.017 0.000 1.153 71 A CA 0.735 52.760 52.037 -0.020 0.000 0.692 71 A CB -0.858 18.139 19.000 -0.006 0.000 0.799 71 A HN 0.263 nan 8.150 nan 0.000 0.458 72 A N -0.266 122.538 122.820 -0.027 0.000 2.286 72 A HA 0.569 4.892 4.320 0.004 0.000 0.286 72 A C -0.049 177.518 177.584 -0.027 0.000 1.097 72 A CA -0.336 51.694 52.037 -0.012 0.000 0.821 72 A CB 0.358 19.389 19.000 0.051 0.000 1.076 72 A HN 0.362 nan 8.150 nan 0.000 0.490 73 E N 1.323 121.501 120.200 -0.037 0.000 2.267 73 E HA 0.467 4.819 4.350 0.004 0.000 0.248 73 E C -1.639 174.934 176.600 -0.044 0.000 0.899 73 E CA -0.461 55.921 56.400 -0.030 0.000 0.764 73 E CB 1.190 30.877 29.700 -0.021 0.000 1.227 73 E HN 0.366 nan 8.360 nan 0.000 0.421 74 V N 5.343 125.238 119.914 -0.032 0.000 2.405 74 V HA 0.074 4.196 4.120 0.004 0.000 0.264 74 V C 0.805 176.905 176.094 0.010 0.000 1.048 74 V CA 0.273 62.556 62.300 -0.028 0.000 0.966 74 V CB 1.066 32.893 31.823 0.008 0.000 1.015 74 V HN 0.818 nan 8.190 nan 0.000 0.477 75 E N 3.293 123.508 120.200 0.026 0.000 2.216 75 E HA 0.152 4.504 4.350 0.004 0.000 0.192 75 E C 0.652 177.288 176.600 0.060 0.000 0.973 75 E CA 0.318 56.738 56.400 0.034 0.000 0.851 75 E CB 0.650 30.366 29.700 0.027 0.000 0.804 75 E HN 0.597 nan 8.360 nan 0.000 0.477 76 K N 0.291 120.760 120.400 0.116 0.000 2.572 76 K HA 0.332 4.654 4.320 0.004 0.000 0.263 76 K C -2.031 174.716 176.600 0.245 0.000 0.932 76 K CA -0.429 55.956 56.287 0.163 0.000 0.838 76 K CB 2.237 34.811 32.500 0.124 0.000 1.366 76 K HN -0.169 nan 8.250 nan 0.000 0.425 77 V N 2.913 122.955 119.914 0.214 0.000 2.482 77 V HA 0.352 4.474 4.120 0.004 0.000 0.295 77 V C -1.259 174.993 176.094 0.263 0.000 1.026 77 V CA -0.872 61.554 62.300 0.212 0.000 0.856 77 V CB 1.736 33.664 31.823 0.175 0.000 1.001 77 V HN 0.745 nan 8.190 nan 0.000 0.424 78 D N 3.964 124.513 120.400 0.249 0.000 2.192 78 D HA 0.667 5.309 4.640 0.004 0.000 0.246 78 D C -0.812 175.600 176.300 0.186 0.000 1.042 78 D CA 0.151 54.260 54.000 0.183 0.000 0.847 78 D CB 2.033 42.941 40.800 0.181 0.000 1.186 78 D HN 0.622 nan 8.370 nan 0.000 0.461 79 Y N -1.214 119.085 120.300 -0.001 0.000 2.638 79 Y HA 0.694 5.247 4.550 0.005 0.000 0.335 79 Y C -0.947 174.889 175.900 -0.108 0.000 1.155 79 Y CA -1.084 56.979 58.100 -0.062 0.000 1.046 79 Y CB 1.241 39.626 38.460 -0.125 0.000 1.303 79 Y HN 0.284 nan 8.280 nan 0.000 0.460 80 S N 0.716 116.380 115.700 -0.059 0.000 2.588 80 S HA 0.755 5.227 4.470 0.004 0.000 0.269 80 S C -1.883 172.607 174.600 -0.183 0.000 1.157 80 S CA -0.838 57.279 58.200 -0.137 0.000 0.824 80 S CB 1.470 64.669 63.200 -0.002 0.000 1.126 80 S HN 0.582 nan 8.310 nan 0.000 0.464 81 F N 1.675 121.738 119.950 0.188 0.000 2.440 81 F HA 0.841 5.369 4.527 0.002 0.000 0.328 81 F C 1.111 177.013 175.800 0.171 0.000 1.070 81 F CA 0.096 58.196 58.000 0.168 0.000 1.011 81 F CB 2.255 41.335 39.000 0.134 0.000 1.226 81 F HN 1.033 nan 8.300 nan 0.000 0.491 82 S N -0.823 115.085 115.700 0.346 0.000 2.843 82 S HA 0.512 4.984 4.470 0.004 0.000 0.301 82 S C -1.327 173.400 174.600 0.213 0.000 1.206 82 S CA -1.260 57.102 58.200 0.269 0.000 0.875 82 S CB 1.359 64.752 63.200 0.322 0.000 1.248 82 S HN 0.388 nan 8.310 nan 0.000 0.555 83 E N 0.743 121.044 120.200 0.168 0.000 2.366 83 E HA 0.205 4.558 4.350 0.004 0.000 0.266 83 E C -1.009 175.675 176.600 0.142 0.000 1.051 83 E CA -0.207 56.279 56.400 0.143 0.000 0.884 83 E CB 0.356 30.119 29.700 0.104 0.000 1.006 83 E HN 0.659 nan 8.360 nan 0.000 0.417 84 Y N 1.807 122.117 120.300 0.017 0.000 2.359 84 Y HA 0.044 4.596 4.550 0.003 0.000 0.330 84 Y C 0.875 176.757 175.900 -0.030 0.000 1.143 84 Y CA 0.529 58.622 58.100 -0.012 0.000 1.318 84 Y CB 0.657 39.090 38.460 -0.044 0.000 1.234 84 Y HN 0.340 nan 8.280 nan 0.000 0.522 85 K N 3.803 123.852 120.400 -0.584 0.000 2.412 85 K HA 0.228 4.550 4.320 0.004 0.000 0.202 85 K C 0.731 176.927 176.600 -0.673 0.000 1.102 85 K CA 0.443 56.454 56.287 -0.460 0.000 1.027 85 K CB 0.923 33.242 32.500 -0.303 0.000 0.931 85 K HN 1.037 nan 8.250 nan 0.000 0.557 86 G N 3.238 111.241 108.800 -1.328 0.000 2.225 86 G HA2 -0.304 3.658 3.960 0.004 0.000 0.264 86 G HA3 -0.304 3.658 3.960 0.004 0.000 0.264 86 G C 0.396 175.033 174.900 -0.439 0.000 1.060 86 G CA 0.840 45.452 45.100 -0.814 0.000 0.833 86 G HN 0.512 nan 8.290 nan 0.000 0.498 87 E N -1.147 118.679 120.200 -0.624 0.000 2.340 87 E HA 0.285 4.637 4.350 0.004 0.000 0.194 87 E C 0.425 176.708 176.600 -0.528 0.000 0.996 87 E CA -0.280 55.740 56.400 -0.634 0.000 0.869 87 E CB 0.145 29.293 29.700 -0.919 0.000 0.835 87 E HN 0.500 nan 8.360 nan 0.000 0.493 88 F N 0.739 120.649 119.950 -0.065 0.000 2.443 88 F HA 0.336 4.866 4.527 0.004 0.000 0.335 88 F C 1.022 176.830 175.800 0.013 0.000 1.104 88 F CA -0.719 57.275 58.000 -0.011 0.000 1.013 88 F CB 1.681 40.672 39.000 -0.014 0.000 1.136 88 F HN -0.112 nan 8.300 nan 0.000 0.470 89 E N 0.487 120.812 120.200 0.208 0.000 2.476 89 E HA 0.032 4.384 4.350 0.004 0.000 0.199 89 E C -0.513 176.170 176.600 0.138 0.000 1.021 89 E CA 0.149 56.631 56.400 0.137 0.000 0.907 89 E CB 0.366 30.120 29.700 0.089 0.000 0.974 89 E HN 0.707 nan 8.360 nan 0.000 0.489 90 D N -1.251 119.244 120.400 0.158 0.000 3.103 90 D HA 0.069 4.711 4.640 0.004 0.000 0.337 90 D C -1.302 175.075 176.300 0.128 0.000 1.356 90 D CA -0.774 53.309 54.000 0.137 0.000 0.951 90 D CB 0.157 41.016 40.800 0.099 0.000 1.438 90 D HN -0.139 nan 8.370 nan 0.000 0.562 91 F N 0.757 120.714 119.950 0.012 0.000 2.403 91 F HA 0.453 4.984 4.527 0.007 0.000 0.355 91 F C -0.268 175.525 175.800 -0.012 0.000 1.119 91 F CA -0.328 57.658 58.000 -0.024 0.000 1.007 91 F CB 1.195 40.165 39.000 -0.051 0.000 1.194 91 F HN 0.195 nan 8.300 nan 0.000 0.443 92 E N 2.043 122.137 120.200 -0.178 0.000 2.232 92 E HA 0.535 4.887 4.350 0.004 0.000 0.264 92 E C -0.690 175.870 176.600 -0.066 0.000 0.973 92 E CA -1.012 55.325 56.400 -0.105 0.000 0.849 92 E CB 1.808 31.375 29.700 -0.223 0.000 1.198 92 E HN 0.547 nan 8.360 nan 0.000 0.407 93 T N -1.283 113.194 114.554 -0.129 0.000 2.887 93 T HA 0.613 4.965 4.350 0.004 0.000 0.288 93 T C -0.986 173.567 174.700 -0.245 0.000 1.021 93 T CA -0.583 61.501 62.100 -0.027 0.000 1.000 93 T CB 0.727 69.634 68.868 0.064 0.000 1.034 93 T HN 0.408 nan 8.240 nan 0.000 0.467 94 Y N 0.000 120.315 120.300 0.026 0.000 2.660 94 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 94 Y CA 0.000 58.084 58.100 -0.026 0.000 1.940 94 Y CB 0.000 38.387 38.460 -0.121 0.000 1.050 94 Y HN 0.000 nan 8.280 nan 0.000 0.758