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 2d00_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVPVRMAVIA DPETAQGFRL AGLEGYGASS AEEAQSLLET LVERGGYALV DATA SEQUENCE AVDEALLPDP ERAVERLMRG RDLPVLLPIA GLKEAFQGHD VEGYMRELVR DATA SEQUENCE KTIGFDIKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 V N 4.930 124.839 119.914 -0.009 0.000 3.096 2 V HA 0.232 4.352 4.120 -0.000 0.000 0.306 2 V C -1.886 174.199 176.094 -0.015 0.000 1.088 2 V CA -0.467 61.824 62.300 -0.014 0.000 1.129 2 V CB 0.583 32.397 31.823 -0.015 0.000 1.014 2 V HN 0.614 nan 8.190 nan 0.000 0.486 3 P HA 0.274 nan 4.420 nan 0.000 0.281 3 P C -0.980 176.305 177.300 -0.026 0.000 1.252 3 P CA -0.262 62.824 63.100 -0.024 0.000 0.778 3 P CB 0.648 32.328 31.700 -0.033 0.000 0.895 4 V N 4.756 124.662 119.914 -0.014 0.000 2.408 4 V HA 0.280 4.400 4.120 -0.000 0.000 0.267 4 V C 0.716 176.807 176.094 -0.005 0.000 1.047 4 V CA -0.211 62.085 62.300 -0.007 0.000 0.937 4 V CB 0.272 32.099 31.823 0.006 0.000 0.999 4 V HN 0.471 nan 8.190 nan 0.000 0.472 5 R N 5.258 125.747 120.500 -0.018 0.000 2.387 5 R HA 0.697 5.037 4.340 -0.000 0.000 0.314 5 R C -0.708 175.660 176.300 0.114 0.000 0.958 5 R CA -0.503 55.589 56.100 -0.013 0.000 0.846 5 R CB 1.286 31.471 30.300 -0.192 0.000 1.147 5 R HN 0.790 nan 8.270 nan 0.000 0.447 6 M N 3.952 123.648 119.600 0.160 0.000 2.393 6 M HA 0.598 5.078 4.480 -0.000 0.000 0.316 6 M C -1.520 174.907 176.300 0.211 0.000 1.087 6 M CA -0.501 54.902 55.300 0.171 0.000 0.937 6 M CB 2.016 34.658 32.600 0.071 0.000 1.668 6 M HN 0.781 nan 8.290 nan 0.000 0.438 7 A N 3.795 126.707 122.820 0.153 0.000 2.322 7 A HA 0.877 5.197 4.320 -0.000 0.000 0.327 7 A C -1.397 176.153 177.584 -0.057 0.000 1.134 7 A CA -0.658 51.413 52.037 0.058 0.000 0.831 7 A CB 1.659 20.573 19.000 -0.143 0.000 1.288 7 A HN 0.649 nan 8.150 nan 0.000 0.472 8 V N 1.465 121.321 119.914 -0.096 0.000 2.577 8 V HA 0.395 4.515 4.120 -0.000 0.000 0.303 8 V C -0.767 175.256 176.094 -0.119 0.000 1.042 8 V CA -0.079 62.070 62.300 -0.251 0.000 0.872 8 V CB 1.441 32.840 31.823 -0.706 0.000 0.998 8 V HN 0.703 nan 8.190 nan 0.000 0.423 9 I N 4.270 124.786 120.570 -0.090 0.000 2.355 9 I HA 0.818 4.988 4.170 -0.000 0.000 0.288 9 I C 0.309 176.416 176.117 -0.018 0.000 0.999 9 I CA -0.155 61.135 61.300 -0.017 0.000 1.163 9 I CB 1.527 39.510 38.000 -0.028 0.000 1.316 9 I HN 0.776 nan 8.210 nan 0.000 0.454 10 A N 4.399 127.235 122.820 0.028 0.000 2.552 10 A HA 0.607 4.927 4.320 -0.000 0.000 0.288 10 A C -1.200 176.426 177.584 0.070 0.000 1.193 10 A CA -0.793 51.282 52.037 0.065 0.000 0.713 10 A CB 1.064 20.151 19.000 0.145 0.000 1.305 10 A HN 0.778 nan 8.150 nan 0.000 0.424 11 D N -0.072 120.369 120.400 0.069 0.000 2.443 11 D HA 0.215 4.855 4.640 -0.000 0.000 0.234 11 D C -2.004 174.332 176.300 0.061 0.000 1.172 11 D CA -0.461 53.572 54.000 0.055 0.000 0.878 11 D CB 0.272 41.099 40.800 0.045 0.000 1.204 11 D HN 0.106 nan 8.370 nan 0.000 0.453 12 P HA -0.216 nan 4.420 nan 0.000 0.216 12 P C 1.138 178.463 177.300 0.042 0.000 1.153 12 P CA 1.513 64.640 63.100 0.045 0.000 0.858 12 P CB 0.030 31.749 31.700 0.033 0.000 0.789 13 E N -1.000 119.220 120.200 0.033 0.000 2.047 13 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 13 E C 1.593 178.209 176.600 0.027 0.000 0.987 13 E CA 1.694 58.107 56.400 0.022 0.000 0.799 13 E CB -0.565 29.141 29.700 0.010 0.000 0.752 13 E HN 0.089 nan 8.360 nan 0.000 0.449 14 T N 0.678 115.262 114.554 0.050 0.000 2.746 14 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 14 T C 1.869 176.684 174.700 0.192 0.000 1.039 14 T CA 1.349 63.498 62.100 0.082 0.000 1.142 14 T CB -0.374 68.576 68.868 0.137 0.000 0.866 14 T HN 0.375 nan 8.240 nan 0.000 0.444 15 A N 1.413 124.345 122.820 0.187 0.000 1.908 15 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 15 A C 2.266 179.927 177.584 0.128 0.000 1.181 15 A CA 1.693 53.843 52.037 0.189 0.000 0.627 15 A CB -0.713 18.343 19.000 0.094 0.000 0.818 15 A HN 0.567 nan 8.150 nan 0.000 0.445 16 Q N -0.838 119.001 119.800 0.064 0.000 2.135 16 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 16 Q C 2.180 178.185 176.000 0.009 0.000 0.981 16 Q CA 1.235 57.052 55.803 0.025 0.000 0.856 16 Q CB -0.435 28.308 28.738 0.009 0.000 0.902 16 Q HN 0.711 nan 8.270 nan 0.000 0.425 17 G N -0.009 108.780 108.800 -0.019 0.000 2.404 17 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 17 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 17 G C 0.997 175.819 174.900 -0.129 0.000 1.174 17 G CA 0.413 45.444 45.100 -0.114 0.000 0.780 17 G HN 0.205 nan 8.290 nan 0.000 0.537 18 F N 1.125 121.058 119.950 -0.028 0.000 2.095 18 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 18 F C 2.923 178.696 175.800 -0.044 0.000 1.104 18 F CA 1.307 59.288 58.000 -0.032 0.000 1.232 18 F CB -0.093 38.886 39.000 -0.035 0.000 0.987 18 F HN -0.059 nan 8.300 nan 0.000 0.475 19 R N 0.257 120.832 120.500 0.125 0.000 2.096 19 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 19 R C 2.280 178.590 176.300 0.018 0.000 1.127 19 R CA 1.011 57.131 56.100 0.032 0.000 0.968 19 R CB -1.144 29.148 30.300 -0.014 0.000 0.861 19 R HN 0.359 nan 8.270 nan 0.000 0.440 20 L N 0.212 121.439 121.223 0.006 0.000 2.191 20 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 20 L C 2.192 179.058 176.870 -0.008 0.000 1.103 20 L CA 1.174 56.008 54.840 -0.009 0.000 0.769 20 L CB -0.411 41.633 42.059 -0.025 0.000 0.908 20 L HN 0.106 nan 8.230 nan 0.000 0.438 21 A N -0.571 122.248 122.820 -0.001 0.000 2.238 21 A HA 0.310 4.630 4.320 -0.000 0.000 0.208 21 A C 1.742 179.347 177.584 0.035 0.000 1.177 21 A CA 0.673 52.715 52.037 0.008 0.000 0.804 21 A CB -0.478 18.520 19.000 -0.003 0.000 0.823 21 A HN 0.510 nan 8.150 nan 0.000 0.482 22 G N -1.329 107.492 108.800 0.036 0.000 2.159 22 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.256 22 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.256 22 G C 0.081 175.012 174.900 0.052 0.000 0.977 22 G CA 0.398 45.519 45.100 0.035 0.000 0.652 22 G HN 0.420 nan 8.290 nan 0.000 0.531 23 L N 0.017 121.293 121.223 0.089 0.000 2.375 23 L HA 0.448 4.788 4.340 -0.000 0.000 0.268 23 L C 0.649 177.532 176.870 0.022 0.000 1.058 23 L CA -0.701 54.193 54.840 0.089 0.000 0.803 23 L CB 0.988 43.156 42.059 0.182 0.000 1.212 23 L HN 0.121 nan 8.230 nan 0.000 0.451 24 E N 1.576 121.767 120.200 -0.015 0.000 1.802 24 E HA 0.192 4.542 4.350 -0.000 0.000 0.265 24 E C 0.083 176.532 176.600 -0.253 0.000 1.168 24 E CA -0.319 56.016 56.400 -0.108 0.000 1.033 24 E CB 0.646 30.387 29.700 0.068 0.000 1.095 24 E HN 0.693 nan 8.360 nan 0.000 0.436 25 G N 1.971 110.584 108.800 -0.310 0.000 2.371 25 G HA2 0.430 4.390 3.960 -0.000 0.000 0.326 25 G HA3 0.430 4.390 3.960 -0.000 0.000 0.326 25 G C -1.168 173.472 174.900 -0.434 0.000 1.127 25 G CA -0.287 44.661 45.100 -0.253 0.000 0.885 25 G HN 0.292 nan 8.290 nan 0.000 0.477 26 Y N -0.194 120.079 120.300 -0.044 0.000 2.442 26 Y HA 0.571 5.121 4.550 -0.000 0.000 0.344 26 Y C 0.716 176.606 175.900 -0.016 0.000 0.976 26 Y CA -0.606 57.476 58.100 -0.030 0.000 1.040 26 Y CB 2.649 41.069 38.460 -0.067 0.000 1.228 26 Y HN 0.771 nan 8.280 nan 0.000 0.451 27 G N 0.960 109.842 108.800 0.136 0.000 2.389 27 G HA2 0.714 4.674 3.960 -0.000 0.000 0.317 27 G HA3 0.714 4.674 3.960 -0.000 0.000 0.317 27 G C -1.323 173.620 174.900 0.072 0.000 1.137 27 G CA -0.571 44.580 45.100 0.086 0.000 0.870 27 G HN 0.803 nan 8.290 nan 0.000 0.496 28 A N 0.963 123.813 122.820 0.049 0.000 2.520 28 A HA 0.680 5.000 4.320 -0.000 0.000 0.298 28 A C 0.339 177.937 177.584 0.024 0.000 1.051 28 A CA -0.458 51.597 52.037 0.030 0.000 0.690 28 A CB 1.539 20.549 19.000 0.017 0.000 1.281 28 A HN 0.678 nan 8.150 nan 0.000 0.402 29 S N 0.307 116.017 115.700 0.017 0.000 2.540 29 S HA 0.352 4.822 4.470 -0.000 0.000 0.218 29 S C 0.538 175.143 174.600 0.009 0.000 0.977 29 S CA 0.588 58.797 58.200 0.014 0.000 0.918 29 S CB -0.244 62.964 63.200 0.013 0.000 0.806 29 S HN 1.628 nan 8.310 nan 0.000 0.496 30 S N -0.576 115.127 115.700 0.005 0.000 2.595 30 S HA 0.718 5.188 4.470 -0.000 0.000 0.270 30 S C 0.762 175.360 174.600 -0.004 0.000 1.145 30 S CA -0.282 57.919 58.200 0.001 0.000 0.825 30 S CB 0.772 63.972 63.200 0.000 0.000 1.107 30 S HN 0.065 nan 8.310 nan 0.000 0.461 31 A N 1.107 123.924 122.820 -0.005 0.000 1.915 31 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 31 A C 1.935 179.510 177.584 -0.014 0.000 1.198 31 A CA 2.670 54.701 52.037 -0.010 0.000 0.647 31 A CB -1.419 17.576 19.000 -0.008 0.000 0.825 31 A HN 0.934 nan 8.150 nan 0.000 0.456 32 E N -0.268 119.924 120.200 -0.013 0.000 2.152 32 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 32 E C 1.975 178.563 176.600 -0.020 0.000 0.983 32 E CA 1.272 57.663 56.400 -0.016 0.000 0.818 32 E CB -0.213 29.480 29.700 -0.012 0.000 0.758 32 E HN 0.747 nan 8.360 nan 0.000 0.467 33 E N -0.240 119.950 120.200 -0.016 0.000 2.047 33 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 33 E C 2.053 178.635 176.600 -0.029 0.000 0.987 33 E CA 0.846 57.236 56.400 -0.018 0.000 0.799 33 E CB -0.202 29.495 29.700 -0.007 0.000 0.752 33 E HN 0.294 nan 8.360 nan 0.000 0.449 34 A N 1.361 124.165 122.820 -0.026 0.000 1.958 34 A HA -0.319 4.001 4.320 -0.000 0.000 0.221 34 A C 2.144 179.694 177.584 -0.057 0.000 1.178 34 A CA 2.072 54.085 52.037 -0.041 0.000 0.642 34 A CB -0.539 18.443 19.000 -0.031 0.000 0.816 34 A HN 0.143 nan 8.150 nan 0.000 0.453 35 Q N -0.163 119.609 119.800 -0.046 0.000 2.123 35 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 35 Q C 2.249 178.212 176.000 -0.061 0.000 0.966 35 Q CA 1.980 57.754 55.803 -0.050 0.000 0.845 35 Q CB -0.451 28.265 28.738 -0.035 0.000 0.907 35 Q HN 0.610 nan 8.270 nan 0.000 0.439 36 S N -0.940 114.726 115.700 -0.056 0.000 2.402 36 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 36 S C 1.821 176.365 174.600 -0.093 0.000 1.021 36 S CA 0.737 58.901 58.200 -0.061 0.000 0.974 36 S CB -0.229 62.944 63.200 -0.046 0.000 0.800 36 S HN 0.492 nan 8.310 nan 0.000 0.484 37 L N 0.997 122.150 121.223 -0.116 0.000 2.017 37 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 37 L C 2.535 179.265 176.870 -0.234 0.000 1.073 37 L CA 1.274 55.994 54.840 -0.199 0.000 0.745 37 L CB -0.597 41.341 42.059 -0.202 0.000 0.894 37 L HN 0.369 nan 8.230 nan 0.000 0.432 38 L N -0.406 120.713 121.223 -0.172 0.000 1.990 38 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 38 L C 2.660 179.452 176.870 -0.131 0.000 1.072 38 L CA 1.622 56.368 54.840 -0.157 0.000 0.755 38 L CB -0.628 41.368 42.059 -0.105 0.000 0.889 38 L HN 0.315 nan 8.230 nan 0.000 0.432 39 E N 0.229 120.370 120.200 -0.098 0.000 2.038 39 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 39 E C 1.996 178.547 176.600 -0.081 0.000 1.000 39 E CA 2.295 58.651 56.400 -0.073 0.000 0.803 39 E CB -0.336 29.330 29.700 -0.056 0.000 0.750 39 E HN 0.298 nan 8.360 nan 0.000 0.448 40 T N 1.051 115.541 114.554 -0.107 0.000 2.635 40 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 40 T C 1.881 176.514 174.700 -0.112 0.000 1.040 40 T CA 1.716 63.752 62.100 -0.106 0.000 1.156 40 T CB -0.383 68.400 68.868 -0.143 0.000 0.863 40 T HN 0.141 nan 8.240 nan 0.000 0.430 41 L N 0.650 121.751 121.223 -0.203 0.000 2.046 41 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 41 L C 2.676 179.526 176.870 -0.032 0.000 1.077 41 L CA 0.880 55.584 54.840 -0.227 0.000 0.747 41 L CB -0.778 40.971 42.059 -0.515 0.000 0.896 41 L HN 0.158 nan 8.230 nan 0.000 0.432 42 V N -0.229 119.655 119.914 -0.049 0.000 2.295 42 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 42 V C 2.369 178.477 176.094 0.022 0.000 1.049 42 V CA 1.811 64.115 62.300 0.006 0.000 1.024 42 V CB -0.519 31.294 31.823 -0.017 0.000 0.648 42 V HN 0.428 nan 8.190 nan 0.000 0.447 43 E N -0.239 119.961 120.200 0.001 0.000 2.085 43 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 43 E C 2.531 179.146 176.600 0.026 0.000 0.994 43 E CA 1.311 57.715 56.400 0.006 0.000 0.801 43 E CB -0.143 29.553 29.700 -0.007 0.000 0.743 43 E HN 0.503 nan 8.360 nan 0.000 0.453 44 R N -1.306 119.223 120.500 0.048 0.000 2.066 44 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 44 R C 1.776 178.122 176.300 0.077 0.000 1.131 44 R CA 1.182 57.327 56.100 0.075 0.000 0.955 44 R CB 0.031 30.412 30.300 0.134 0.000 0.851 44 R HN 0.370 nan 8.270 nan 0.000 0.432 45 G N -1.514 107.359 108.800 0.122 0.000 2.352 45 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.204 45 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.204 45 G C 0.631 175.541 174.900 0.017 0.000 1.004 45 G CA -0.127 45.013 45.100 0.067 0.000 0.648 45 G HN 0.512 nan 8.290 nan 0.000 0.491 46 G N 0.126 108.858 108.800 -0.112 0.000 3.702 46 G HA2 0.502 4.462 3.960 -0.000 0.000 0.288 46 G HA3 0.502 4.462 3.960 -0.000 0.000 0.288 46 G C -0.258 174.425 174.900 -0.360 0.000 1.193 46 G CA -0.326 44.636 45.100 -0.231 0.000 0.952 46 G HN 0.329 nan 8.290 nan 0.000 0.544 47 Y N 0.044 120.343 120.300 -0.001 0.000 2.331 47 Y HA 0.479 5.029 4.550 0.000 0.000 0.338 47 Y C 1.139 177.037 175.900 -0.004 0.000 0.976 47 Y CA -0.638 57.462 58.100 0.000 0.000 1.137 47 Y CB 2.196 40.653 38.460 -0.005 0.000 1.172 47 Y HN 0.104 nan 8.280 nan 0.000 0.478 48 A N 3.156 126.041 122.820 0.109 0.000 2.072 48 A HA 0.243 4.563 4.320 -0.000 0.000 0.216 48 A C -0.117 177.511 177.584 0.072 0.000 1.156 48 A CA 0.752 52.829 52.037 0.067 0.000 0.701 48 A CB 0.128 19.150 19.000 0.037 0.000 0.816 48 A HN 0.594 nan 8.150 nan 0.000 0.458 49 L N -0.901 120.383 121.223 0.102 0.000 2.565 49 L HA 0.481 4.821 4.340 -0.000 0.000 0.261 49 L C -1.671 175.228 176.870 0.049 0.000 0.932 49 L CA -0.329 54.547 54.840 0.060 0.000 0.878 49 L CB 2.290 44.374 42.059 0.042 0.000 1.333 49 L HN -0.108 nan 8.230 nan 0.000 0.409 50 V N 3.757 123.667 119.914 -0.007 0.000 2.409 50 V HA 0.858 4.978 4.120 -0.000 0.000 0.291 50 V C 0.278 176.341 176.094 -0.052 0.000 1.020 50 V CA -0.376 61.891 62.300 -0.055 0.000 0.848 50 V CB 1.371 33.131 31.823 -0.105 0.000 0.990 50 V HN 0.903 nan 8.190 nan 0.000 0.430 51 A N 4.986 127.766 122.820 -0.068 0.000 2.289 51 A HA 0.825 5.145 4.320 -0.000 0.000 0.298 51 A C -0.548 176.985 177.584 -0.085 0.000 1.208 51 A CA -0.404 51.591 52.037 -0.071 0.000 0.845 51 A CB 0.945 19.894 19.000 -0.086 0.000 1.125 51 A HN 0.724 nan 8.150 nan 0.000 0.517 52 V N 2.816 122.697 119.914 -0.055 0.000 2.709 52 V HA 0.238 4.358 4.120 -0.000 0.000 0.308 52 V C -0.313 175.769 176.094 -0.020 0.000 1.062 52 V CA -0.917 61.356 62.300 -0.044 0.000 0.901 52 V CB 1.926 33.725 31.823 -0.039 0.000 1.003 52 V HN 0.992 nan 8.190 nan 0.000 0.425 53 D N 2.983 123.380 120.400 -0.006 0.000 2.493 53 D HA -0.024 4.616 4.640 -0.000 0.000 0.240 53 D C 1.234 177.539 176.300 0.008 0.000 1.142 53 D CA 0.238 54.247 54.000 0.016 0.000 0.872 53 D CB 1.354 42.174 40.800 0.033 0.000 1.173 53 D HN 0.876 nan 8.370 nan 0.000 0.467 54 E N 2.911 123.117 120.200 0.011 0.000 2.427 54 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 54 E C 1.436 178.039 176.600 0.005 0.000 1.028 54 E CA 0.604 57.007 56.400 0.005 0.000 0.864 54 E CB 0.022 29.726 29.700 0.006 0.000 0.813 54 E HN 0.380 nan 8.360 nan 0.000 0.514 55 A N 1.331 124.156 122.820 0.009 0.000 2.067 55 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 55 A C 2.021 179.608 177.584 0.005 0.000 1.158 55 A CA 0.705 52.747 52.037 0.008 0.000 0.661 55 A CB -0.377 18.629 19.000 0.011 0.000 0.801 55 A HN 0.320 nan 8.150 nan 0.000 0.452 56 L N -1.581 119.644 121.223 0.004 0.000 2.592 56 L HA 0.310 4.650 4.340 -0.000 0.000 0.227 56 L C 0.222 177.086 176.870 -0.009 0.000 1.127 56 L CA 0.098 54.937 54.840 -0.002 0.000 0.884 56 L CB 0.361 42.419 42.059 -0.002 0.000 1.065 56 L HN 0.324 nan 8.230 nan 0.000 0.457 57 L N 0.382 121.600 121.223 -0.009 0.000 2.420 57 L HA 0.342 4.682 4.340 -0.000 0.000 0.260 57 L C -2.101 174.764 176.870 -0.008 0.000 1.508 57 L CA -0.625 54.207 54.840 -0.012 0.000 0.835 57 L CB 0.954 43.002 42.059 -0.018 0.000 1.018 57 L HN -0.247 nan 8.230 nan 0.000 0.520 58 P HA 0.094 nan 4.420 nan 0.000 0.245 58 P C -0.279 177.018 177.300 -0.004 0.000 1.212 58 P CA 0.527 63.625 63.100 -0.003 0.000 0.774 58 P CB 0.340 32.039 31.700 -0.002 0.000 0.999 59 D N -0.040 120.356 120.400 -0.007 0.000 2.823 59 D HA 0.108 4.748 4.640 -0.000 0.000 0.255 59 D C -1.749 174.545 176.300 -0.009 0.000 1.257 59 D CA -1.656 52.340 54.000 -0.007 0.000 0.803 59 D CB 0.905 41.701 40.800 -0.006 0.000 1.384 59 D HN -0.066 nan 8.370 nan 0.000 0.541 60 P HA -0.203 nan 4.420 nan 0.000 0.217 60 P C 0.714 178.007 177.300 -0.011 0.000 1.148 60 P CA 1.271 64.364 63.100 -0.012 0.000 0.834 60 P CB 0.694 32.388 31.700 -0.010 0.000 0.783 61 E N -0.112 120.083 120.200 -0.008 0.000 2.046 61 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 61 E C 2.334 178.929 176.600 -0.008 0.000 0.982 61 E CA 0.662 57.058 56.400 -0.007 0.000 0.800 61 E CB -1.041 28.657 29.700 -0.005 0.000 0.756 61 E HN 0.142 nan 8.360 nan 0.000 0.449 62 R N 0.719 121.214 120.500 -0.008 0.000 2.080 62 R HA -0.111 4.229 4.340 -0.000 0.000 0.236 62 R C 2.191 178.484 176.300 -0.012 0.000 1.137 62 R CA 1.674 57.768 56.100 -0.009 0.000 0.943 62 R CB -0.496 29.799 30.300 -0.008 0.000 0.846 62 R HN 0.276 nan 8.270 nan 0.000 0.431 63 A N 0.221 123.033 122.820 -0.015 0.000 1.908 63 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 63 A C 2.352 179.925 177.584 -0.020 0.000 1.181 63 A CA 1.757 53.782 52.037 -0.020 0.000 0.627 63 A CB -0.653 18.333 19.000 -0.023 0.000 0.818 63 A HN 0.251 nan 8.150 nan 0.000 0.445 64 V N -0.038 119.867 119.914 -0.016 0.000 2.407 64 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 64 V C 2.461 178.548 176.094 -0.012 0.000 1.055 64 V CA 2.213 64.504 62.300 -0.014 0.000 1.049 64 V CB -0.546 31.270 31.823 -0.010 0.000 0.662 64 V HN 0.788 nan 8.190 nan 0.000 0.455 65 E N -0.177 120.016 120.200 -0.010 0.000 2.274 65 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 65 E C 2.312 178.906 176.600 -0.010 0.000 0.996 65 E CA 0.727 57.122 56.400 -0.008 0.000 0.840 65 E CB 0.110 29.806 29.700 -0.007 0.000 0.772 65 E HN 0.574 nan 8.360 nan 0.000 0.491 66 R N -0.284 120.208 120.500 -0.013 0.000 2.112 66 R HA 0.089 4.429 4.340 -0.000 0.000 0.216 66 R C 2.494 178.784 176.300 -0.016 0.000 1.080 66 R CA 0.329 56.421 56.100 -0.014 0.000 0.996 66 R CB -0.067 30.223 30.300 -0.017 0.000 0.902 66 R HN 0.157 nan 8.270 nan 0.000 0.449 67 L N 0.568 121.779 121.223 -0.019 0.000 1.989 67 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 67 L C 2.540 179.402 176.870 -0.013 0.000 1.071 67 L CA 1.666 56.494 54.840 -0.019 0.000 0.749 67 L CB -0.387 41.659 42.059 -0.022 0.000 0.890 67 L HN 0.206 nan 8.230 nan 0.000 0.431 68 M N -1.147 118.447 119.600 -0.010 0.000 2.202 68 M HA -0.234 4.246 4.480 -0.000 0.000 0.262 68 M C 2.419 178.715 176.300 -0.006 0.000 1.063 68 M CA 1.713 57.009 55.300 -0.006 0.000 1.097 68 M CB -0.279 32.319 32.600 -0.005 0.000 1.382 68 M HN 0.197 nan 8.290 nan 0.000 0.413 69 R N -0.110 120.386 120.500 -0.007 0.000 2.062 69 R HA 0.032 4.372 4.340 -0.000 0.000 0.218 69 R C 2.280 178.576 176.300 -0.007 0.000 1.161 69 R CA 1.172 57.269 56.100 -0.006 0.000 0.994 69 R CB -0.761 29.536 30.300 -0.006 0.000 0.888 69 R HN 0.312 nan 8.270 nan 0.000 0.442 70 G N 2.277 111.071 108.800 -0.010 0.000 2.803 70 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.227 70 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.227 70 G C 0.096 174.990 174.900 -0.009 0.000 1.129 70 G CA 1.179 46.273 45.100 -0.011 0.000 0.755 70 G HN 0.449 nan 8.290 nan 0.000 0.634 71 R N 1.527 122.022 120.500 -0.009 0.000 3.841 71 R HA -0.089 4.251 4.340 -0.000 0.000 0.164 71 R C -0.728 175.568 176.300 -0.006 0.000 0.560 71 R CA 0.346 56.442 56.100 -0.007 0.000 0.881 71 R CB -0.297 30.001 30.300 -0.004 0.000 1.050 71 R HN 0.298 nan 8.270 nan 0.000 0.289 72 D N 3.168 123.563 120.400 -0.008 0.000 2.531 72 D HA -0.011 4.629 4.640 -0.000 0.000 0.239 72 D C 0.466 176.764 176.300 -0.004 0.000 1.144 72 D CA 0.666 54.661 54.000 -0.008 0.000 0.869 72 D CB 0.527 41.320 40.800 -0.012 0.000 1.160 72 D HN 0.284 nan 8.370 nan 0.000 0.484 73 L N 3.853 125.075 121.223 -0.001 0.000 2.334 73 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 73 L C -1.520 175.353 176.870 0.005 0.000 1.020 73 L CA -1.796 53.046 54.840 0.003 0.000 0.812 73 L CB 1.020 43.083 42.059 0.007 0.000 1.264 73 L HN 0.270 nan 8.230 nan 0.000 0.439 74 P HA 0.071 nan 4.420 nan 0.000 0.269 74 P C -0.556 176.757 177.300 0.022 0.000 1.209 74 P CA -0.363 62.744 63.100 0.012 0.000 0.776 74 P CB 0.906 32.613 31.700 0.013 0.000 0.876 75 V N 3.203 123.136 119.914 0.032 0.000 2.585 75 V HA -0.062 4.058 4.120 -0.000 0.000 0.296 75 V C 0.761 176.876 176.094 0.036 0.000 1.035 75 V CA 0.151 62.479 62.300 0.047 0.000 1.084 75 V CB 0.281 32.151 31.823 0.079 0.000 0.953 75 V HN 0.389 nan 8.190 nan 0.000 0.483 76 L N 6.103 127.344 121.223 0.031 0.000 2.296 76 L HA 0.574 4.914 4.340 -0.000 0.000 0.286 76 L C -0.562 176.322 176.870 0.023 0.000 1.023 76 L CA -0.122 54.733 54.840 0.024 0.000 0.812 76 L CB 1.475 43.545 42.059 0.019 0.000 1.223 76 L HN 0.549 nan 8.230 nan 0.000 0.421 77 L N 7.115 128.351 121.223 0.022 0.000 2.427 77 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 77 L C -2.244 174.636 176.870 0.016 0.000 0.989 77 L CA -1.367 53.484 54.840 0.019 0.000 0.865 77 L CB 1.191 43.262 42.059 0.021 0.000 1.209 77 L HN 0.443 nan 8.230 nan 0.000 0.430 78 P HA 0.414 nan 4.420 nan 0.000 0.282 78 P C -1.069 176.238 177.300 0.011 0.000 1.262 78 P CA -0.226 62.881 63.100 0.013 0.000 0.773 78 P CB 0.804 32.510 31.700 0.010 0.000 0.879 79 I N 2.179 122.759 120.570 0.016 0.000 2.418 79 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 79 I C 1.202 177.333 176.117 0.023 0.000 1.008 79 I CA -1.000 60.311 61.300 0.018 0.000 1.104 79 I CB 1.308 39.323 38.000 0.026 0.000 1.264 79 I HN 0.378 nan 8.210 nan 0.000 0.438 80 A N 4.543 127.375 122.820 0.019 0.000 2.067 80 A HA 0.182 4.502 4.320 -0.000 0.000 0.219 80 A C 1.241 178.846 177.584 0.034 0.000 1.158 80 A CA 1.310 53.360 52.037 0.022 0.000 0.661 80 A CB -0.192 18.816 19.000 0.014 0.000 0.801 80 A HN 0.869 nan 8.150 nan 0.000 0.452 81 G N -0.922 107.909 108.800 0.050 0.000 4.566 81 G HA2 0.447 4.407 3.960 -0.000 0.000 0.276 81 G HA3 0.447 4.407 3.960 -0.000 0.000 0.276 81 G C 0.461 175.391 174.900 0.051 0.000 1.248 81 G CA -0.306 44.830 45.100 0.059 0.000 0.858 81 G HN 0.166 nan 8.290 nan 0.000 0.549 82 L N -0.158 121.082 121.223 0.029 0.000 2.141 82 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 82 L C 2.785 179.582 176.870 -0.122 0.000 1.094 82 L CA 0.978 55.804 54.840 -0.024 0.000 0.763 82 L CB -0.044 42.023 42.059 0.012 0.000 0.908 82 L HN 0.321 nan 8.230 nan 0.000 0.437 83 K N -0.191 120.210 120.400 0.002 0.000 2.209 83 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 83 K C 1.736 178.327 176.600 -0.015 0.000 1.048 83 K CA 0.842 57.188 56.287 0.098 0.000 0.940 83 K CB -0.005 32.559 32.500 0.107 0.000 0.729 83 K HN 0.315 nan 8.250 nan 0.000 0.451 84 E N 0.473 120.600 120.200 -0.121 0.000 2.358 84 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 84 E C 1.569 177.827 176.600 -0.572 0.000 1.010 84 E CA 0.403 56.696 56.400 -0.178 0.000 0.856 84 E CB 0.042 29.725 29.700 -0.029 0.000 0.795 84 E HN 0.249 nan 8.360 nan 0.000 0.504 85 A N 0.072 122.321 122.820 -0.951 0.000 2.255 85 A HA -0.011 4.309 4.320 -0.000 0.000 0.206 85 A C 1.116 178.046 177.584 -1.089 0.000 1.193 85 A CA 0.332 51.450 52.037 -1.532 0.000 0.794 85 A CB -0.737 17.591 19.000 -1.120 0.000 0.794 85 A HN 0.120 nan 8.150 nan 0.000 0.481 86 F N -1.384 118.385 119.950 -0.302 0.000 2.682 86 F HA 0.095 4.622 4.527 0.000 0.000 0.308 86 F C 2.176 177.909 175.800 -0.111 0.000 1.093 86 F CA -0.209 57.708 58.000 -0.138 0.000 1.244 86 F CB 0.304 39.263 39.000 -0.069 0.000 1.052 86 F HN 0.129 nan 8.300 nan 0.000 0.573 87 Q N 0.991 120.729 119.800 -0.103 0.000 2.046 87 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 87 Q C 1.646 177.532 176.000 -0.190 0.000 0.975 87 Q CA 1.127 56.873 55.803 -0.095 0.000 0.836 87 Q CB -0.730 27.950 28.738 -0.097 0.000 0.896 87 Q HN 0.417 nan 8.270 nan 0.000 0.428 88 G N -0.262 108.420 108.800 -0.197 0.000 2.588 88 G HA2 0.139 4.099 3.960 -0.000 0.000 0.278 88 G HA3 0.139 4.099 3.960 -0.000 0.000 0.278 88 G C -0.283 174.545 174.900 -0.119 0.000 1.307 88 G CA -0.293 44.669 45.100 -0.230 0.000 1.016 88 G HN 0.307 nan 8.290 nan 0.000 0.503 89 H N -0.648 118.434 119.070 0.020 0.000 2.549 89 H HA 0.298 4.854 4.556 -0.000 0.000 0.253 89 H C -0.961 174.386 175.328 0.032 0.000 1.170 89 H CA -0.624 55.442 56.048 0.030 0.000 0.943 89 H CB 0.746 30.525 29.762 0.028 0.000 1.849 89 H HN 0.436 nan 8.280 nan 0.000 0.603 90 D N 0.483 120.960 120.400 0.129 0.000 2.375 90 D HA 0.149 4.789 4.640 -0.000 0.000 0.241 90 D C 0.570 176.916 176.300 0.075 0.000 1.361 90 D CA -0.363 53.694 54.000 0.095 0.000 0.995 90 D CB 1.198 42.048 40.800 0.083 0.000 1.312 90 D HN -0.105 nan 8.370 nan 0.000 0.576 91 V N 3.199 123.146 119.914 0.054 0.000 2.575 91 V HA -0.021 4.099 4.120 -0.000 0.000 0.242 91 V C 2.174 178.294 176.094 0.043 0.000 1.045 91 V CA 0.971 63.268 62.300 -0.005 0.000 1.065 91 V CB -0.126 31.683 31.823 -0.023 0.000 0.717 91 V HN 0.513 nan 8.190 nan 0.000 0.467 92 E N 1.521 121.752 120.200 0.051 0.000 2.130 92 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 92 E C 2.123 178.756 176.600 0.055 0.000 0.998 92 E CA 1.919 58.349 56.400 0.050 0.000 0.806 92 E CB -0.711 29.016 29.700 0.044 0.000 0.738 92 E HN 0.477 nan 8.360 nan 0.000 0.459 93 G N -1.088 107.751 108.800 0.065 0.000 2.394 93 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.215 93 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.215 93 G C 1.599 176.537 174.900 0.064 0.000 1.165 93 G CA 0.675 45.809 45.100 0.056 0.000 0.784 93 G HN 0.422 nan 8.290 nan 0.000 0.535 94 Y N 0.698 120.977 120.300 -0.036 0.000 2.128 94 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 94 Y C 2.863 178.731 175.900 -0.054 0.000 1.154 94 Y CA 1.852 59.919 58.100 -0.055 0.000 1.149 94 Y CB 0.051 38.459 38.460 -0.086 0.000 0.976 94 Y HN 0.057 nan 8.280 nan 0.000 0.505 95 M N -0.152 119.535 119.600 0.146 0.000 2.132 95 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 95 M C 2.338 178.642 176.300 0.007 0.000 1.065 95 M CA 1.647 56.990 55.300 0.072 0.000 1.122 95 M CB -1.185 31.455 32.600 0.066 0.000 1.365 95 M HN 0.296 nan 8.290 nan 0.000 0.411 96 R N 0.449 120.954 120.500 0.009 0.000 2.096 96 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 96 R C 2.036 178.315 176.300 -0.034 0.000 1.139 96 R CA 2.073 58.171 56.100 -0.004 0.000 0.952 96 R CB -0.128 30.176 30.300 0.006 0.000 0.854 96 R HN 0.214 nan 8.270 nan 0.000 0.436 97 E N 0.098 120.254 120.200 -0.072 0.000 2.106 97 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 97 E C 1.734 178.248 176.600 -0.143 0.000 0.984 97 E CA 0.736 57.069 56.400 -0.112 0.000 0.806 97 E CB -0.190 29.416 29.700 -0.156 0.000 0.750 97 E HN 0.237 nan 8.360 nan 0.000 0.458 98 L N -0.192 120.925 121.223 -0.176 0.000 2.012 98 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 98 L C 2.195 179.019 176.870 -0.076 0.000 1.073 98 L CA 1.455 56.204 54.840 -0.151 0.000 0.748 98 L CB -0.829 41.152 42.059 -0.131 0.000 0.891 98 L HN 0.100 nan 8.230 nan 0.000 0.431 99 V N -0.354 119.536 119.914 -0.041 0.000 2.332 99 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 99 V C 2.748 178.826 176.094 -0.026 0.000 1.055 99 V CA 2.163 64.453 62.300 -0.016 0.000 1.038 99 V CB -0.747 31.084 31.823 0.013 0.000 0.651 99 V HN 0.471 nan 8.190 nan 0.000 0.450 100 R N -0.105 120.375 120.500 -0.033 0.000 2.073 100 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 100 R C 2.417 178.679 176.300 -0.063 0.000 1.120 100 R CA 1.359 57.440 56.100 -0.032 0.000 0.967 100 R CB -0.158 30.126 30.300 -0.027 0.000 0.862 100 R HN 0.440 nan 8.270 nan 0.000 0.436 101 K N -0.917 119.437 120.400 -0.076 0.000 2.063 101 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 101 K C 1.909 178.458 176.600 -0.085 0.000 1.048 101 K CA 2.085 58.321 56.287 -0.085 0.000 0.928 101 K CB -0.032 32.408 32.500 -0.101 0.000 0.713 101 K HN 0.207 nan 8.250 nan 0.000 0.442 102 T N 1.278 115.784 114.554 -0.080 0.000 2.684 102 T HA -0.041 4.309 4.350 -0.000 0.000 0.253 102 T C 1.791 176.428 174.700 -0.106 0.000 1.057 102 T CA 1.462 63.516 62.100 -0.077 0.000 1.162 102 T CB -0.056 68.778 68.868 -0.056 0.000 0.868 102 T HN 0.320 nan 8.240 nan 0.000 0.409 103 I N -1.305 119.197 120.570 -0.114 0.000 3.956 103 I HA 0.549 4.719 4.170 -0.000 0.000 0.333 103 I C 1.713 177.596 176.117 -0.390 0.000 1.302 103 I CA 0.215 61.393 61.300 -0.202 0.000 1.122 103 I CB -0.235 37.710 38.000 -0.091 0.000 1.013 103 I HN 0.452 nan 8.210 nan 0.000 0.405 104 G N 2.144 110.798 108.800 -0.245 0.000 2.900 104 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.223 104 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.223 104 G C 0.207 175.025 174.900 -0.137 0.000 1.293 104 G CA 0.169 45.120 45.100 -0.249 0.000 0.792 104 G HN 0.422 nan 8.290 nan 0.000 0.527 105 F N 3.476 123.417 119.950 -0.015 0.000 2.590 105 F HA 0.267 4.794 4.527 0.000 0.000 0.389 105 F C 1.129 176.919 175.800 -0.015 0.000 1.049 105 F CA -0.026 57.966 58.000 -0.013 0.000 1.199 105 F CB 0.392 39.386 39.000 -0.011 0.000 1.058 105 F HN 0.191 nan 8.300 nan 0.000 0.556 106 D N 4.802 125.296 120.400 0.157 0.000 2.455 106 D HA 0.064 4.704 4.640 -0.000 0.000 0.241 106 D C -0.466 175.887 176.300 0.088 0.000 1.138 106 D CA -0.008 54.044 54.000 0.085 0.000 0.877 106 D CB 1.019 41.853 40.800 0.056 0.000 1.187 106 D HN 0.535 nan 8.370 nan 0.000 0.451 107 I N 2.273 122.879 120.570 0.060 0.000 2.607 107 I HA 0.214 4.384 4.170 -0.000 0.000 0.305 107 I C -0.259 175.875 176.117 0.027 0.000 0.995 107 I CA -0.895 60.432 61.300 0.045 0.000 1.148 107 I CB 1.165 39.192 38.000 0.046 0.000 1.323 107 I HN 0.128 nan 8.210 nan 0.000 0.461 108 K N 6.684 127.095 120.400 0.018 0.000 2.535 108 K HA 0.465 4.785 4.320 -0.000 0.000 0.242 108 K C -0.997 175.611 176.600 0.012 0.000 1.210 108 K CA 0.006 56.300 56.287 0.012 0.000 1.178 108 K CB -0.180 32.323 32.500 0.005 0.000 1.778 108 K HN 0.427 nan 8.250 nan 0.000 0.372 109 L N 0.000 121.232 121.223 0.016 0.000 2.949 109 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 109 L CA 0.000 54.850 54.840 0.017 0.000 0.813 109 L CB 0.000 42.071 42.059 0.020 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502