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 2bjd_1_A DATA FIRST_RESID 12 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.336 176.300 0.060 0.000 1.140 12 M CA 0.000 55.353 55.300 0.088 0.000 0.988 12 M CB 0.000 32.612 32.600 0.020 0.000 1.302 13 L N 4.655 125.798 121.223 -0.134 0.000 2.371 13 L HA 0.622 4.971 4.340 0.015 0.000 0.272 13 L C 0.078 176.883 176.870 -0.109 0.000 1.124 13 L CA -0.314 54.306 54.840 -0.365 0.000 0.816 13 L CB 0.787 42.242 42.059 -1.007 0.000 1.129 13 L HN 0.666 nan 8.230 nan 0.000 0.448 14 K N 2.482 122.893 120.400 0.019 0.000 2.522 14 K HA 0.552 4.881 4.320 0.015 0.000 0.275 14 K C -1.272 175.505 176.600 0.296 0.000 1.006 14 K CA -1.012 55.375 56.287 0.167 0.000 0.890 14 K CB 2.833 35.379 32.500 0.076 0.000 1.475 14 K HN 0.427 nan 8.250 nan 0.000 0.441 15 R N 0.896 121.586 120.500 0.318 0.000 2.740 15 R HA 0.557 4.906 4.340 0.015 0.000 0.282 15 R C -1.099 175.416 176.300 0.359 0.000 0.969 15 R CA -0.523 55.761 56.100 0.308 0.000 0.918 15 R CB 1.700 32.145 30.300 0.242 0.000 1.175 15 R HN 0.671 nan 8.270 nan 0.000 0.464 16 M N 3.869 123.633 119.600 0.273 0.000 2.395 16 M HA 0.341 4.829 4.480 0.015 0.000 0.307 16 M C -1.995 174.369 176.300 0.107 0.000 1.091 16 M CA -0.849 54.556 55.300 0.175 0.000 0.919 16 M CB 1.869 34.541 32.600 0.120 0.000 1.662 16 M HN 0.757 nan 8.290 nan 0.000 0.440 17 Y N 3.430 123.716 120.300 -0.022 0.000 2.341 17 Y HA 0.786 5.344 4.550 0.013 0.000 0.338 17 Y C -1.428 174.461 175.900 -0.019 0.000 0.965 17 Y CA -0.467 57.616 58.100 -0.028 0.000 1.108 17 Y CB 1.425 39.886 38.460 0.002 0.000 1.180 17 Y HN 0.778 nan 8.280 nan 0.000 0.458 18 A N 6.682 129.177 122.820 -0.541 0.000 2.449 18 A HA 0.824 5.153 4.320 0.015 0.000 0.302 18 A C -1.391 175.931 177.584 -0.436 0.000 1.048 18 A CA -1.039 50.829 52.037 -0.281 0.000 0.708 18 A CB 1.495 20.404 19.000 -0.151 0.000 1.274 18 A HN 0.689 nan 8.150 nan 0.000 0.410 19 R N 1.024 121.396 120.500 -0.213 0.000 2.494 19 R HA 0.606 4.954 4.340 0.015 0.000 0.305 19 R C -1.390 174.687 176.300 -0.372 0.000 0.959 19 R CA -0.525 55.384 56.100 -0.318 0.000 0.864 19 R CB 1.816 32.000 30.300 -0.194 0.000 1.159 19 R HN 0.482 nan 8.270 nan 0.000 0.446 20 V N 4.515 124.110 119.914 -0.532 0.000 2.448 20 V HA 0.487 4.616 4.120 0.015 0.000 0.295 20 V C -0.969 174.758 176.094 -0.612 0.000 1.025 20 V CA -0.800 61.246 62.300 -0.423 0.000 0.859 20 V CB 1.351 32.936 31.823 -0.396 0.000 0.988 20 V HN 0.584 nan 8.190 nan 0.000 0.431 21 Y N 2.205 122.425 120.300 -0.132 0.000 2.499 21 Y HA 0.916 5.476 4.550 0.016 0.000 0.347 21 Y C 0.750 176.581 175.900 -0.115 0.000 0.987 21 Y CA 0.308 58.342 58.100 -0.110 0.000 1.044 21 Y CB 2.521 40.947 38.460 -0.056 0.000 1.245 21 Y HN 0.963 nan 8.280 nan 0.000 0.461 22 G N 0.564 109.397 108.800 0.054 0.000 2.247 22 G HA2 0.017 3.986 3.960 0.015 0.000 0.229 22 G HA3 0.017 3.986 3.960 0.015 0.000 0.229 22 G C -2.154 172.726 174.900 -0.034 0.000 1.345 22 G CA -1.192 43.911 45.100 0.005 0.000 1.100 22 G HN 0.499 nan 8.290 nan 0.000 0.473 23 L N 1.758 122.956 121.223 -0.042 0.000 2.375 23 L HA 0.586 4.935 4.340 0.015 0.000 0.276 23 L C 1.285 178.107 176.870 -0.080 0.000 1.162 23 L CA 0.600 55.413 54.840 -0.044 0.000 0.991 23 L CB 0.694 42.739 42.059 -0.022 0.000 1.315 23 L HN 1.304 nan 8.230 nan 0.000 0.431 24 V N 0.158 119.990 119.914 -0.137 0.000 3.382 24 V HA 0.402 4.530 4.120 0.015 0.000 0.296 24 V C 0.416 176.410 176.094 -0.166 0.000 1.529 24 V CA -0.262 61.875 62.300 -0.271 0.000 1.048 24 V CB -0.429 31.021 31.823 -0.622 0.000 0.878 24 V HN 0.604 nan 8.190 nan 0.000 0.442 25 Q N 0.694 120.449 119.800 -0.074 0.000 2.301 25 Q HA 0.657 5.005 4.340 0.015 0.000 0.267 25 Q C 0.918 176.925 176.000 0.013 0.000 1.035 25 Q CA -0.392 55.402 55.803 -0.014 0.000 0.856 25 Q CB 1.803 30.530 28.738 -0.019 0.000 1.337 25 Q HN 0.647 nan 8.270 nan 0.000 0.450 26 G N 0.364 109.184 108.800 0.034 0.000 2.179 26 G HA2 -0.262 3.707 3.960 0.015 0.000 0.257 26 G HA3 -0.262 3.707 3.960 0.015 0.000 0.257 26 G C 0.343 175.265 174.900 0.037 0.000 1.010 26 G CA 0.679 45.799 45.100 0.033 0.000 0.736 26 G HN 0.767 nan 8.290 nan 0.000 0.513 27 V N -4.233 115.714 119.914 0.055 0.000 3.199 27 V HA 0.697 4.826 4.120 0.015 0.000 0.331 27 V C 1.571 177.705 176.094 0.067 0.000 1.446 27 V CA 0.855 63.186 62.300 0.052 0.000 1.120 27 V CB 0.068 31.919 31.823 0.046 0.000 1.051 27 V HN 2.105 nan 8.190 nan 0.000 0.495 28 G N 0.461 109.313 108.800 0.087 0.000 2.143 28 G HA2 -0.373 3.596 3.960 0.015 0.000 0.248 28 G HA3 -0.373 3.596 3.960 0.015 0.000 0.248 28 G C 0.339 175.314 174.900 0.124 0.000 0.991 28 G CA 0.666 45.820 45.100 0.089 0.000 0.689 28 G HN 0.623 nan 8.290 nan 0.000 0.522 29 F N 0.762 120.725 119.950 0.022 0.000 2.113 29 F HA 0.058 4.593 4.527 0.013 0.000 0.297 29 F C 2.797 178.678 175.800 0.135 0.000 1.103 29 F CA 2.312 60.336 58.000 0.040 0.000 1.248 29 F CB -0.131 38.860 39.000 -0.016 0.000 0.999 29 F HN 0.203 nan 8.300 nan 0.000 0.475 30 R N -0.068 120.611 120.500 0.297 0.000 2.081 30 R HA -0.198 4.151 4.340 0.015 0.000 0.235 30 R C 2.188 178.565 176.300 0.129 0.000 1.131 30 R CA 1.682 57.914 56.100 0.219 0.000 0.960 30 R CB -0.432 29.968 30.300 0.166 0.000 0.856 30 R HN 0.070 nan 8.270 nan 0.000 0.436 31 K N 0.742 121.206 120.400 0.106 0.000 2.097 31 K HA -0.169 4.160 4.320 0.015 0.000 0.206 31 K C 1.692 178.313 176.600 0.035 0.000 1.049 31 K CA 1.399 57.723 56.287 0.062 0.000 0.933 31 K CB -0.488 32.048 32.500 0.060 0.000 0.717 31 K HN 0.120 nan 8.250 nan 0.000 0.442 32 F N 0.118 120.003 119.950 -0.109 0.000 2.095 32 F HA -0.197 4.339 4.527 0.015 0.000 0.298 32 F C 1.652 177.379 175.800 -0.122 0.000 1.104 32 F CA 1.657 59.582 58.000 -0.124 0.000 1.232 32 F CB -0.339 38.512 39.000 -0.249 0.000 0.987 32 F HN -0.127 nan 8.300 nan 0.000 0.475 33 V N 0.727 120.559 119.914 -0.136 0.000 2.343 33 V HA -0.327 3.802 4.120 0.015 0.000 0.247 33 V C 2.434 178.243 176.094 -0.474 0.000 1.051 33 V CA 2.258 64.383 62.300 -0.292 0.000 1.036 33 V CB -0.950 30.816 31.823 -0.095 0.000 0.654 33 V HN 0.520 nan 8.190 nan 0.000 0.451 34 Q N -0.408 119.208 119.800 -0.307 0.000 2.050 34 Q HA -0.203 4.146 4.340 0.015 0.000 0.202 34 Q C 2.348 178.122 176.000 -0.376 0.000 0.980 34 Q CA 1.889 57.474 55.803 -0.365 0.000 0.840 34 Q CB -0.081 28.673 28.738 0.026 0.000 0.898 34 Q HN 0.496 nan 8.270 nan 0.000 0.424 35 I N 0.548 120.927 120.570 -0.318 0.000 2.163 35 I HA -0.281 3.898 4.170 0.015 0.000 0.243 35 I C 1.941 177.749 176.117 -0.515 0.000 1.085 35 I CA 1.814 62.884 61.300 -0.384 0.000 1.347 35 I CB -1.048 36.695 38.000 -0.429 0.000 1.044 35 I HN 0.387 nan 8.210 nan 0.000 0.408 36 H N 0.261 119.040 119.070 -0.484 0.000 2.428 36 H HA 0.060 4.625 4.556 0.015 0.000 0.296 36 H C 2.242 177.326 175.328 -0.407 0.000 1.062 36 H CA 1.240 57.010 56.048 -0.463 0.000 1.350 36 H CB 0.003 29.392 29.762 -0.622 0.000 1.403 36 H HN 0.327 nan 8.280 nan 0.000 0.533 37 A N 0.777 123.327 122.820 -0.451 0.000 1.873 37 A HA -0.122 4.207 4.320 0.015 0.000 0.215 37 A C 2.270 179.679 177.584 -0.291 0.000 1.186 37 A CA 1.356 53.093 52.037 -0.499 0.000 0.616 37 A CB -0.647 17.638 19.000 -1.191 0.000 0.823 37 A HN 0.344 nan 8.150 nan 0.000 0.442 38 I N -0.801 119.606 120.570 -0.272 0.000 2.226 38 I HA -0.265 3.914 4.170 0.015 0.000 0.245 38 I C 2.672 178.724 176.117 -0.108 0.000 1.100 38 I CA 1.313 62.534 61.300 -0.130 0.000 1.374 38 I CB -0.322 37.615 38.000 -0.105 0.000 1.057 38 I HN 0.290 nan 8.210 nan 0.000 0.413 39 R N 0.457 120.865 120.500 -0.153 0.000 2.152 39 R HA -0.067 4.281 4.340 0.015 0.000 0.232 39 R C 1.807 178.063 176.300 -0.072 0.000 1.117 39 R CA 1.000 57.030 56.100 -0.117 0.000 0.981 39 R CB -0.152 30.052 30.300 -0.159 0.000 0.870 39 R HN 0.377 nan 8.270 nan 0.000 0.451 40 L N -0.583 120.595 121.223 -0.074 0.000 2.607 40 L HA 0.240 4.588 4.340 0.015 0.000 0.228 40 L C 0.955 177.834 176.870 0.014 0.000 1.123 40 L CA 0.142 54.964 54.840 -0.030 0.000 0.890 40 L CB 0.523 42.556 42.059 -0.043 0.000 1.103 40 L HN 0.377 nan 8.230 nan 0.000 0.468 41 G N 1.018 109.824 108.800 0.009 0.000 2.143 41 G HA2 -0.284 3.685 3.960 0.015 0.000 0.248 41 G HA3 -0.284 3.685 3.960 0.015 0.000 0.248 41 G C 0.172 175.110 174.900 0.063 0.000 0.991 41 G CA -0.067 45.064 45.100 0.052 0.000 0.689 41 G HN 0.300 nan 8.290 nan 0.000 0.522 42 I N 0.186 120.780 120.570 0.039 0.000 2.440 42 I HA 0.443 4.622 4.170 0.015 0.000 0.294 42 I C 0.610 176.845 176.117 0.197 0.000 0.995 42 I CA -0.392 60.959 61.300 0.083 0.000 1.306 42 I CB 1.307 39.316 38.000 0.016 0.000 1.407 42 I HN -0.011 nan 8.210 nan 0.000 0.501 43 K N 3.273 123.822 120.400 0.248 0.000 2.281 43 K HA 0.872 5.201 4.320 0.015 0.000 0.242 43 K C -0.041 176.588 176.600 0.048 0.000 0.971 43 K CA -0.677 55.766 56.287 0.260 0.000 0.834 43 K CB 2.255 34.910 32.500 0.258 0.000 1.181 43 K HN 0.861 nan 8.250 nan 0.000 0.435 44 G N 0.369 108.871 108.800 -0.495 0.000 2.240 44 G HA2 0.069 4.037 3.960 0.015 0.000 0.199 44 G HA3 0.069 4.037 3.960 0.015 0.000 0.199 44 G C -2.151 171.759 174.900 -1.649 0.000 1.342 44 G CA -0.386 43.846 45.100 -1.446 0.000 1.145 44 G HN 0.687 nan 8.290 nan 0.000 0.477 45 Y N -1.854 117.448 120.300 -1.664 0.000 2.624 45 Y HA 0.868 5.426 4.550 0.014 0.000 0.334 45 Y C -0.484 174.950 175.900 -0.776 0.000 1.155 45 Y CA -1.094 56.146 58.100 -1.435 0.000 1.046 45 Y CB 1.163 39.039 38.460 -0.974 0.000 1.316 45 Y HN 1.854 nan 8.280 nan 0.000 0.457 46 A N 3.105 125.783 122.820 -0.237 0.000 2.330 46 A HA 0.745 5.074 4.320 0.015 0.000 0.313 46 A C -1.290 176.314 177.584 0.033 0.000 1.124 46 A CA -0.885 51.177 52.037 0.041 0.000 0.774 46 A CB 1.397 20.536 19.000 0.231 0.000 1.198 46 A HN 0.762 nan 8.150 nan 0.000 0.465 47 K N 2.807 123.285 120.400 0.129 0.000 2.443 47 K HA 0.295 4.624 4.320 0.015 0.000 0.252 47 K C -1.043 175.617 176.600 0.100 0.000 0.933 47 K CA -0.459 55.907 56.287 0.132 0.000 0.792 47 K CB 1.243 33.895 32.500 0.254 0.000 1.185 47 K HN 0.877 nan 8.250 nan 0.000 0.425 48 N N 4.109 122.859 118.700 0.083 0.000 2.497 48 N HA 0.160 4.909 4.740 0.015 0.000 0.268 48 N C -0.652 174.888 175.510 0.049 0.000 1.171 48 N CA -0.163 52.915 53.050 0.046 0.000 0.948 48 N CB 0.708 39.222 38.487 0.046 0.000 1.069 48 N HN 0.270 nan 8.380 nan 0.000 0.460 49 L N 3.546 124.784 121.223 0.023 0.000 2.334 49 L HA 0.377 4.726 4.340 0.015 0.000 0.270 49 L C -1.476 175.411 176.870 0.028 0.000 1.018 49 L CA -1.979 52.882 54.840 0.036 0.000 0.811 49 L CB 1.589 43.671 42.059 0.037 0.000 1.271 49 L HN 0.370 nan 8.230 nan 0.000 0.443 50 P HA -0.121 nan 4.420 nan 0.000 0.226 50 P C 0.446 177.766 177.300 0.033 0.000 1.153 50 P CA 0.772 63.890 63.100 0.031 0.000 0.777 50 P CB 0.000 31.719 31.700 0.031 0.000 0.794 51 D N -1.386 119.040 120.400 0.044 0.000 2.349 51 D HA 0.057 4.706 4.640 0.015 0.000 0.224 51 D C 1.384 177.715 176.300 0.052 0.000 1.029 51 D CA 0.543 54.578 54.000 0.058 0.000 0.879 51 D CB -0.889 39.969 40.800 0.096 0.000 0.906 51 D HN 0.197 nan 8.370 nan 0.000 0.528 52 G N 0.174 108.987 108.800 0.022 0.000 2.157 52 G HA2 -0.270 3.699 3.960 0.015 0.000 0.248 52 G HA3 -0.270 3.699 3.960 0.015 0.000 0.248 52 G C 0.339 175.213 174.900 -0.043 0.000 0.979 52 G CA 0.500 45.600 45.100 0.000 0.000 0.650 52 G HN 0.841 nan 8.290 nan 0.000 0.529 53 S N -1.215 114.444 115.700 -0.068 0.000 2.713 53 S HA 0.827 5.305 4.470 0.015 0.000 0.283 53 S C -0.106 174.360 174.600 -0.223 0.000 1.161 53 S CA -0.289 57.775 58.200 -0.227 0.000 0.999 53 S CB 2.777 65.735 63.200 -0.403 0.000 1.039 53 S HN 1.002 nan 8.310 nan 0.000 0.548 54 V N 1.405 121.121 119.914 -0.331 0.000 2.459 54 V HA 0.513 4.642 4.120 0.015 0.000 0.295 54 V C -0.105 175.858 176.094 -0.219 0.000 1.029 54 V CA -0.652 61.517 62.300 -0.219 0.000 0.874 54 V CB 1.319 32.995 31.823 -0.245 0.000 0.985 54 V HN 1.009 nan 8.190 nan 0.000 0.438 55 E N 3.487 123.617 120.200 -0.117 0.000 2.151 55 E HA 0.628 4.987 4.350 0.015 0.000 0.275 55 E C -1.667 174.809 176.600 -0.207 0.000 0.936 55 E CA -0.442 55.846 56.400 -0.186 0.000 0.777 55 E CB 1.900 31.594 29.700 -0.011 0.000 1.108 55 E HN 0.481 nan 8.360 nan 0.000 0.401 56 V N 4.970 124.654 119.914 -0.384 0.000 2.487 56 V HA 0.353 4.481 4.120 0.015 0.000 0.298 56 V C -0.516 175.233 176.094 -0.575 0.000 1.028 56 V CA -0.805 61.267 62.300 -0.381 0.000 0.860 56 V CB 1.766 33.499 31.823 -0.150 0.000 0.991 56 V HN 0.512 nan 8.190 nan 0.000 0.427 57 V N 3.809 123.228 119.914 -0.824 0.000 2.448 57 V HA 0.909 5.038 4.120 0.015 0.000 0.295 57 V C 0.123 175.939 176.094 -0.464 0.000 1.025 57 V CA -0.360 61.593 62.300 -0.579 0.000 0.859 57 V CB 1.648 33.109 31.823 -0.604 0.000 0.988 57 V HN 1.030 nan 8.190 nan 0.000 0.431 58 A N 4.248 126.991 122.820 -0.128 0.000 2.422 58 A HA 0.859 5.188 4.320 0.015 0.000 0.302 58 A C -0.829 176.843 177.584 0.146 0.000 1.041 58 A CA -0.637 51.415 52.037 0.024 0.000 0.708 58 A CB 1.552 20.609 19.000 0.094 0.000 1.257 58 A HN 0.770 nan 8.150 nan 0.000 0.414 59 E N 0.518 120.842 120.200 0.206 0.000 2.248 59 E HA 0.674 5.033 4.350 0.015 0.000 0.267 59 E C -0.001 176.730 176.600 0.218 0.000 0.877 59 E CA -0.494 56.085 56.400 0.297 0.000 0.759 59 E CB 2.484 32.426 29.700 0.403 0.000 1.182 59 E HN 1.206 nan 8.360 nan 0.000 0.418 60 G N 1.292 110.165 108.800 0.122 0.000 2.325 60 G HA2 0.111 4.080 3.960 0.015 0.000 0.295 60 G HA3 0.111 4.080 3.960 0.015 0.000 0.295 60 G C -1.733 173.043 174.900 -0.207 0.000 1.274 60 G CA -0.948 44.095 45.100 -0.095 0.000 0.857 60 G HN 0.369 nan 8.290 nan 0.000 0.499 61 Y N 1.343 121.633 120.300 -0.017 0.000 2.379 61 Y HA 0.245 4.805 4.550 0.017 0.000 0.337 61 Y C 2.128 178.002 175.900 -0.043 0.000 1.238 61 Y CA 0.478 58.546 58.100 -0.053 0.000 1.405 61 Y CB 0.884 39.311 38.460 -0.056 0.000 1.310 61 Y HN 0.698 nan 8.280 nan 0.000 0.569 62 E N 1.068 121.319 120.200 0.085 0.000 2.070 62 E HA -0.327 4.032 4.350 0.015 0.000 0.197 62 E C 1.833 178.427 176.600 -0.010 0.000 1.004 62 E CA 1.787 58.165 56.400 -0.037 0.000 0.805 62 E CB -0.083 29.561 29.700 -0.093 0.000 0.744 62 E HN 0.807 nan 8.360 nan 0.000 0.451 63 E N 0.976 121.190 120.200 0.023 0.000 2.077 63 E HA -0.210 4.149 4.350 0.015 0.000 0.193 63 E C 2.099 178.714 176.600 0.024 0.000 0.989 63 E CA 1.076 57.480 56.400 0.008 0.000 0.800 63 E CB -0.103 29.591 29.700 -0.010 0.000 0.746 63 E HN 0.225 nan 8.360 nan 0.000 0.452 64 A N 1.217 124.075 122.820 0.064 0.000 1.902 64 A HA -0.139 4.189 4.320 0.015 0.000 0.217 64 A C 2.251 179.857 177.584 0.037 0.000 1.181 64 A CA 1.306 53.377 52.037 0.055 0.000 0.623 64 A CB -0.686 18.377 19.000 0.106 0.000 0.818 64 A HN 0.340 nan 8.150 nan 0.000 0.443 65 L N -0.503 120.759 121.223 0.064 0.000 2.083 65 L HA -0.161 4.188 4.340 0.015 0.000 0.209 65 L C 2.835 179.752 176.870 0.079 0.000 1.083 65 L CA 1.421 56.320 54.840 0.098 0.000 0.752 65 L CB -0.504 41.682 42.059 0.212 0.000 0.899 65 L HN 0.316 nan 8.230 nan 0.000 0.433 66 S N -0.199 115.535 115.700 0.057 0.000 2.368 66 S HA -0.185 4.293 4.470 0.015 0.000 0.225 66 S C 1.958 176.553 174.600 -0.008 0.000 1.030 66 S CA 1.316 59.537 58.200 0.034 0.000 0.999 66 S CB -0.106 63.107 63.200 0.020 0.000 0.844 66 S HN 0.363 nan 8.310 nan 0.000 0.459 67 K N 0.525 120.916 120.400 -0.016 0.000 2.057 67 K HA -0.005 4.324 4.320 0.015 0.000 0.206 67 K C 2.066 178.621 176.600 -0.075 0.000 1.050 67 K CA 0.867 57.130 56.287 -0.041 0.000 0.935 67 K CB -0.300 32.178 32.500 -0.036 0.000 0.715 67 K HN 0.161 nan 8.250 nan 0.000 0.439 68 L N 1.221 122.399 121.223 -0.075 0.000 2.083 68 L HA -0.125 4.223 4.340 0.015 0.000 0.209 68 L C 2.024 178.827 176.870 -0.110 0.000 1.083 68 L CA 1.248 56.017 54.840 -0.119 0.000 0.752 68 L CB -0.419 41.572 42.059 -0.114 0.000 0.899 68 L HN 0.090 nan 8.230 nan 0.000 0.433 69 L N -0.150 121.015 121.223 -0.098 0.000 2.046 69 L HA -0.233 4.115 4.340 0.015 0.000 0.208 69 L C 2.505 179.320 176.870 -0.092 0.000 1.077 69 L CA 2.148 56.904 54.840 -0.142 0.000 0.747 69 L CB -0.791 41.123 42.059 -0.240 0.000 0.896 69 L HN 0.557 nan 8.230 nan 0.000 0.432 70 E N -0.870 119.288 120.200 -0.069 0.000 2.058 70 E HA -0.271 4.088 4.350 0.015 0.000 0.194 70 E C 2.182 178.762 176.600 -0.033 0.000 0.997 70 E CA 1.216 57.590 56.400 -0.043 0.000 0.801 70 E CB -0.036 29.640 29.700 -0.041 0.000 0.746 70 E HN 0.394 nan 8.360 nan 0.000 0.450 71 R N 0.224 120.679 120.500 -0.075 0.000 2.075 71 R HA -0.073 4.276 4.340 0.015 0.000 0.232 71 R C 2.502 178.882 176.300 0.133 0.000 1.126 71 R CA 1.006 57.073 56.100 -0.056 0.000 0.963 71 R CB -0.675 29.386 30.300 -0.398 0.000 0.858 71 R HN 0.393 nan 8.270 nan 0.000 0.435 72 I N 1.067 121.679 120.570 0.071 0.000 2.361 72 I HA -0.249 3.930 4.170 0.015 0.000 0.251 72 I C 2.038 178.273 176.117 0.196 0.000 1.133 72 I CA 1.312 62.716 61.300 0.172 0.000 1.413 72 I CB -0.166 37.897 38.000 0.104 0.000 1.073 72 I HN 0.099 nan 8.210 nan 0.000 0.424 73 K N -0.054 120.399 120.400 0.087 0.000 2.362 73 K HA -0.215 4.113 4.320 0.015 0.000 0.200 73 K C 1.981 178.619 176.600 0.064 0.000 1.046 73 K CA 0.912 57.242 56.287 0.073 0.000 0.952 73 K CB 0.033 32.556 32.500 0.038 0.000 0.753 73 K HN 0.202 nan 8.250 nan 0.000 0.466 74 Q N -0.397 119.429 119.800 0.044 0.000 2.387 74 Q HA 0.127 4.476 4.340 0.015 0.000 0.208 74 Q C 0.393 176.325 176.000 -0.113 0.000 0.935 74 Q CA 1.132 56.925 55.803 -0.017 0.000 0.891 74 Q CB 0.662 29.387 28.738 -0.023 0.000 1.007 74 Q HN 0.224 nan 8.270 nan 0.000 0.548 75 G N 0.760 109.367 108.800 -0.322 0.000 2.828 75 G HA2 -0.180 3.788 3.960 0.015 0.000 0.463 75 G HA3 -0.180 3.788 3.960 0.015 0.000 0.463 75 G C -2.527 171.584 174.900 -1.316 0.000 1.394 75 G CA -0.370 44.185 45.100 -0.908 0.000 0.862 75 G HN 0.341 nan 8.290 nan 0.000 0.540 76 P HA 0.264 nan 4.420 nan 0.000 0.274 76 P C -1.876 175.252 177.300 -0.288 0.000 1.246 76 P CA -0.962 61.740 63.100 -0.663 0.000 0.795 76 P CB 0.379 31.857 31.700 -0.370 0.000 1.006 77 P HA -0.202 nan 4.420 nan 0.000 0.216 77 P C 1.480 178.745 177.300 -0.058 0.000 1.154 77 P CA 2.303 65.358 63.100 -0.074 0.000 0.865 77 P CB -0.585 31.095 31.700 -0.033 0.000 0.789 78 A N -0.825 121.966 122.820 -0.049 0.000 2.067 78 A HA 0.164 4.493 4.320 0.015 0.000 0.219 78 A C 1.390 178.962 177.584 -0.020 0.000 1.158 78 A CA 0.966 52.989 52.037 -0.024 0.000 0.661 78 A CB -1.218 17.776 19.000 -0.010 0.000 0.801 78 A HN 0.279 nan 8.150 nan 0.000 0.452 79 A N -0.116 122.686 122.820 -0.029 0.000 2.351 79 A HA 0.487 4.816 4.320 0.015 0.000 0.257 79 A C 0.098 177.676 177.584 -0.011 0.000 1.087 79 A CA -0.071 51.969 52.037 0.005 0.000 0.798 79 A CB 0.159 19.217 19.000 0.097 0.000 1.033 79 A HN 0.443 nan 8.150 nan 0.000 0.488 80 E N 1.650 121.844 120.200 -0.011 0.000 2.186 80 E HA 0.478 4.837 4.350 0.015 0.000 0.255 80 E C -1.645 174.946 176.600 -0.015 0.000 0.881 80 E CA -0.496 55.898 56.400 -0.011 0.000 0.752 80 E CB 1.157 30.852 29.700 -0.010 0.000 1.176 80 E HN 0.355 nan 8.360 nan 0.000 0.421 81 V N 5.458 125.373 119.914 0.001 0.000 2.385 81 V HA 0.108 4.237 4.120 0.015 0.000 0.269 81 V C 0.721 176.828 176.094 0.021 0.000 1.043 81 V CA 0.036 62.337 62.300 0.003 0.000 0.906 81 V CB 1.152 33.004 31.823 0.049 0.000 0.995 81 V HN 0.821 nan 8.190 nan 0.000 0.467 82 E N 3.271 123.489 120.200 0.030 0.000 2.166 82 E HA 0.121 4.479 4.350 0.015 0.000 0.192 82 E C 0.646 177.282 176.600 0.060 0.000 0.967 82 E CA 0.331 56.754 56.400 0.038 0.000 0.840 82 E CB 0.630 30.350 29.700 0.032 0.000 0.795 82 E HN 0.571 nan 8.360 nan 0.000 0.470 83 K N 0.678 121.141 120.400 0.105 0.000 2.543 83 K HA 0.336 4.664 4.320 0.015 0.000 0.255 83 K C -1.896 174.824 176.600 0.199 0.000 0.934 83 K CA -0.414 55.959 56.287 0.143 0.000 0.810 83 K CB 2.269 34.846 32.500 0.127 0.000 1.315 83 K HN -0.177 nan 8.250 nan 0.000 0.433 84 V N 2.900 122.918 119.914 0.173 0.000 2.444 84 V HA 0.302 4.431 4.120 0.015 0.000 0.294 84 V C -1.003 175.240 176.094 0.247 0.000 1.022 84 V CA -0.704 61.704 62.300 0.181 0.000 0.850 84 V CB 1.542 33.445 31.823 0.134 0.000 0.992 84 V HN 0.776 nan 8.190 nan 0.000 0.426 85 D N 4.085 124.633 120.400 0.247 0.000 2.344 85 D HA 0.584 5.233 4.640 0.015 0.000 0.239 85 D C -0.985 175.433 176.300 0.197 0.000 1.064 85 D CA -0.108 54.009 54.000 0.194 0.000 0.829 85 D CB 1.249 42.182 40.800 0.221 0.000 1.129 85 D HN 0.542 nan 8.370 nan 0.000 0.506 86 Y N 0.347 120.646 120.300 -0.002 0.000 2.615 86 Y HA 0.734 5.293 4.550 0.014 0.000 0.341 86 Y C -1.100 174.732 175.900 -0.114 0.000 1.089 86 Y CA -1.161 56.892 58.100 -0.077 0.000 1.049 86 Y CB 1.185 39.524 38.460 -0.202 0.000 1.296 86 Y HN 0.226 nan 8.280 nan 0.000 0.470 87 S N 0.964 116.627 115.700 -0.061 0.000 2.556 87 S HA 0.752 5.230 4.470 0.015 0.000 0.271 87 S C -1.845 172.647 174.600 -0.180 0.000 1.135 87 S CA -0.742 57.368 58.200 -0.150 0.000 0.858 87 S CB 1.270 64.457 63.200 -0.022 0.000 1.114 87 S HN 0.545 nan 8.310 nan 0.000 0.468 88 F N 2.026 122.090 119.950 0.190 0.000 2.425 88 F HA 0.795 5.330 4.527 0.013 0.000 0.331 88 F C 1.131 177.005 175.800 0.124 0.000 1.085 88 F CA -0.068 58.034 58.000 0.169 0.000 1.028 88 F CB 2.154 41.248 39.000 0.157 0.000 1.177 88 F HN 0.978 nan 8.300 nan 0.000 0.487 89 S N -0.281 115.615 115.700 0.326 0.000 2.794 89 S HA 0.547 5.026 4.470 0.015 0.000 0.299 89 S C -1.136 173.584 174.600 0.200 0.000 1.179 89 S CA -1.257 57.069 58.200 0.210 0.000 0.838 89 S CB 1.262 64.552 63.200 0.149 0.000 1.206 89 S HN 0.543 nan 8.310 nan 0.000 0.523 90 E N 0.515 120.803 120.200 0.147 0.000 2.316 90 E HA 0.171 4.530 4.350 0.015 0.000 0.275 90 E C -1.061 175.639 176.600 0.167 0.000 1.029 90 E CA -0.332 56.156 56.400 0.145 0.000 0.871 90 E CB 0.350 30.112 29.700 0.102 0.000 1.022 90 E HN 0.525 nan 8.360 nan 0.000 0.418 91 Y N 3.001 123.338 120.300 0.062 0.000 2.811 91 Y HA -0.160 4.399 4.550 0.015 0.000 0.334 91 Y C 0.615 176.533 175.900 0.029 0.000 1.247 91 Y CA 0.995 59.123 58.100 0.048 0.000 1.526 91 Y CB 0.419 38.889 38.460 0.017 0.000 1.284 91 Y HN 0.447 nan 8.280 nan 0.000 0.586 92 K N 4.002 124.049 120.400 -0.588 0.000 2.438 92 K HA 0.218 4.547 4.320 0.015 0.000 0.206 92 K C 0.895 177.104 176.600 -0.652 0.000 1.081 92 K CA 0.427 56.441 56.287 -0.454 0.000 1.053 92 K CB 0.798 33.141 32.500 -0.262 0.000 0.908 92 K HN 1.006 nan 8.250 nan 0.000 0.556 93 G N 3.160 111.152 108.800 -1.347 0.000 2.305 93 G HA2 -0.332 3.637 3.960 0.015 0.000 0.287 93 G HA3 -0.332 3.637 3.960 0.015 0.000 0.287 93 G C 0.527 175.203 174.900 -0.373 0.000 1.036 93 G CA 1.085 45.756 45.100 -0.715 0.000 0.887 93 G HN 0.539 nan 8.290 nan 0.000 0.505 94 E N -1.172 118.743 120.200 -0.475 0.000 2.076 94 E HA 0.164 4.523 4.350 0.015 0.000 0.190 94 E C 0.615 176.902 176.600 -0.521 0.000 0.979 94 E CA 0.141 56.191 56.400 -0.585 0.000 0.807 94 E CB 0.086 29.210 29.700 -0.961 0.000 0.761 94 E HN 0.516 nan 8.360 nan 0.000 0.454 95 F N 0.680 120.614 119.950 -0.026 0.000 2.425 95 F HA 0.219 4.749 4.527 0.005 0.000 0.331 95 F C 1.256 177.077 175.800 0.036 0.000 1.085 95 F CA -0.493 57.518 58.000 0.017 0.000 1.028 95 F CB 1.446 40.461 39.000 0.024 0.000 1.177 95 F HN 0.027 nan 8.300 nan 0.000 0.487 96 E N -0.524 119.812 120.200 0.227 0.000 2.489 96 E HA 0.143 4.502 4.350 0.015 0.000 0.204 96 E C -0.871 175.819 176.600 0.151 0.000 1.006 96 E CA -0.015 56.475 56.400 0.151 0.000 0.936 96 E CB 0.196 29.955 29.700 0.100 0.000 1.002 96 E HN 0.703 nan 8.360 nan 0.000 0.488 97 D N -0.349 120.156 120.400 0.174 0.000 2.768 97 D HA 0.246 4.895 4.640 0.015 0.000 0.327 97 D C -1.554 174.824 176.300 0.130 0.000 1.302 97 D CA -0.811 53.276 54.000 0.146 0.000 0.897 97 D CB 0.132 41.000 40.800 0.114 0.000 1.420 97 D HN -0.015 nan 8.370 nan 0.000 0.494 98 F N 0.470 120.419 119.950 -0.000 0.000 2.427 98 F HA 0.479 5.017 4.527 0.018 0.000 0.348 98 F C -0.471 175.292 175.800 -0.062 0.000 1.125 98 F CA -0.310 57.652 58.000 -0.064 0.000 0.989 98 F CB 1.234 40.181 39.000 -0.088 0.000 1.165 98 F HN 0.104 nan 8.300 nan 0.000 0.442 99 E N 2.348 122.340 120.200 -0.346 0.000 2.281 99 E HA 0.441 4.800 4.350 0.015 0.000 0.262 99 E C -0.797 175.588 176.600 -0.359 0.000 0.933 99 E CA -0.640 55.639 56.400 -0.203 0.000 0.809 99 E CB 2.094 31.718 29.700 -0.127 0.000 1.242 99 E HN 0.566 nan 8.360 nan 0.000 0.418 100 T N -1.044 113.372 114.554 -0.230 0.000 2.863 100 T HA 0.753 5.112 4.350 0.015 0.000 0.285 100 T C -0.707 173.856 174.700 -0.229 0.000 1.009 100 T CA -0.644 61.307 62.100 -0.248 0.000 0.989 100 T CB 0.715 69.579 68.868 -0.007 0.000 1.004 100 T HN 0.482 nan 8.240 nan 0.000 0.455 101 Y N 0.000 120.311 120.300 0.019 0.000 2.660 101 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 101 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 101 Y CB 0.000 38.423 38.460 -0.062 0.000 1.050 101 Y HN 0.000 nan 8.280 nan 0.000 0.758