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 3a44_1_D DATA FIRST_RESID 3 DATA SEQUENCE EWALADAIVR TVLDYAQREG ASRVKAVRVV LGELQDVAED IVKFAMEQLF DATA SEQUENCE AGTIAEGAEI EFVEEEAVFK CRNCNYEWKL KEVKDKFDER IXXXXXXXXE DATA SEQUENCE VVHAFLACPK CGSHDFEVVK GRGVYVAGIK IEKEG 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.710 176.600 0.183 0.000 1.382 3 E CA 0.000 56.468 56.400 0.113 0.000 0.976 3 E CB 0.000 29.772 29.700 0.120 0.000 0.812 4 W N 1.128 122.432 121.300 0.008 0.000 2.601 4 W HA 0.268 4.924 4.660 -0.006 0.000 0.292 4 W C 1.829 178.343 176.519 -0.008 0.000 1.153 4 W CA 1.519 58.867 57.345 0.006 0.000 1.448 4 W CB 0.050 29.519 29.460 0.014 0.000 1.113 4 W HN 0.181 nan 8.180 nan 0.000 0.548 5 A N 0.947 123.862 122.820 0.159 0.000 1.933 5 A HA -0.241 4.076 4.320 -0.006 0.000 0.218 5 A C 1.798 179.351 177.584 -0.051 0.000 1.175 5 A CA 1.627 53.686 52.037 0.037 0.000 0.628 5 A CB -1.194 17.847 19.000 0.068 0.000 0.814 5 A HN 0.291 nan 8.150 nan 0.000 0.444 6 L N -0.855 120.347 121.223 -0.034 0.000 2.349 6 L HA -0.029 4.308 4.340 -0.006 0.000 0.220 6 L C 2.225 179.024 176.870 -0.118 0.000 1.130 6 L CA 1.758 56.557 54.840 -0.069 0.000 0.791 6 L CB -0.593 41.430 42.059 -0.060 0.000 0.918 6 L HN 0.359 nan 8.230 nan 0.000 0.444 7 A N -1.793 120.915 122.820 -0.188 0.000 1.993 7 A HA -0.027 4.290 4.320 -0.006 0.000 0.207 7 A C 2.071 179.452 177.584 -0.339 0.000 1.224 7 A CA 0.604 52.472 52.037 -0.281 0.000 0.749 7 A CB -0.524 18.231 19.000 -0.409 0.000 0.884 7 A HN 0.459 nan 8.150 nan 0.000 0.467 8 D N 0.845 121.014 120.400 -0.384 0.000 2.097 8 D HA -0.144 4.492 4.640 -0.006 0.000 0.195 8 D C 2.069 178.280 176.300 -0.148 0.000 0.989 8 D CA 1.592 55.416 54.000 -0.294 0.000 0.827 8 D CB -0.042 40.621 40.800 -0.229 0.000 0.966 8 D HN 0.281 nan 8.370 nan 0.000 0.456 9 A N 1.200 123.956 122.820 -0.107 0.000 1.883 9 A HA -0.165 4.151 4.320 -0.006 0.000 0.217 9 A C 2.569 180.118 177.584 -0.058 0.000 1.186 9 A CA 1.249 53.249 52.037 -0.061 0.000 0.624 9 A CB -0.852 18.119 19.000 -0.048 0.000 0.822 9 A HN 0.383 nan 8.150 nan 0.000 0.444 10 I N -0.472 120.049 120.570 -0.082 0.000 2.127 10 I HA -0.253 3.914 4.170 -0.006 0.000 0.241 10 I C 2.388 178.484 176.117 -0.036 0.000 1.075 10 I CA 1.479 62.742 61.300 -0.061 0.000 1.334 10 I CB -0.394 37.560 38.000 -0.076 0.000 1.040 10 I HN 0.174 nan 8.210 nan 0.000 0.405 11 V N 1.282 121.149 119.914 -0.078 0.000 2.392 11 V HA -0.289 3.828 4.120 -0.006 0.000 0.249 11 V C 2.681 178.808 176.094 0.055 0.000 1.059 11 V CA 1.876 64.184 62.300 0.013 0.000 1.051 11 V CB -0.918 30.866 31.823 -0.066 0.000 0.658 11 V HN 0.479 nan 8.190 nan 0.000 0.455 12 R N 0.543 121.048 120.500 0.008 0.000 2.082 12 R HA -0.191 4.145 4.340 -0.006 0.000 0.234 12 R C 2.215 178.539 176.300 0.041 0.000 1.136 12 R CA 2.671 58.784 56.100 0.022 0.000 0.935 12 R CB -1.246 29.056 30.300 0.004 0.000 0.842 12 R HN 0.490 nan 8.270 nan 0.000 0.430 13 T N 1.517 116.088 114.554 0.029 0.000 2.635 13 T HA -0.142 4.205 4.350 -0.006 0.000 0.267 13 T C 2.001 176.742 174.700 0.067 0.000 1.040 13 T CA 1.953 64.075 62.100 0.036 0.000 1.156 13 T CB -0.388 68.484 68.868 0.007 0.000 0.863 13 T HN 0.094 nan 8.240 nan 0.000 0.430 14 V N 1.373 121.330 119.914 0.072 0.000 2.231 14 V HA -0.160 3.956 4.120 -0.006 0.000 0.248 14 V C 2.509 178.689 176.094 0.143 0.000 1.054 14 V CA 1.752 64.112 62.300 0.101 0.000 1.015 14 V CB -0.635 31.297 31.823 0.182 0.000 0.638 14 V HN 0.448 nan 8.190 nan 0.000 0.444 15 L N -0.491 120.804 121.223 0.120 0.000 2.217 15 L HA -0.114 4.223 4.340 -0.006 0.000 0.211 15 L C 2.188 179.108 176.870 0.084 0.000 1.107 15 L CA 1.103 55.996 54.840 0.088 0.000 0.783 15 L CB -0.658 41.437 42.059 0.061 0.000 0.919 15 L HN 0.344 nan 8.230 nan 0.000 0.442 16 D N -0.775 119.678 120.400 0.089 0.000 2.263 16 D HA -0.223 4.413 4.640 -0.006 0.000 0.208 16 D C 1.782 178.135 176.300 0.088 0.000 0.971 16 D CA 1.028 55.070 54.000 0.069 0.000 0.867 16 D CB 0.041 40.879 40.800 0.064 0.000 0.929 16 D HN 0.343 nan 8.370 nan 0.000 0.492 17 Y N 0.511 120.810 120.300 -0.001 0.000 2.314 17 Y HA 0.130 4.677 4.550 -0.006 0.000 0.294 17 Y C 2.045 177.938 175.900 -0.013 0.000 1.119 17 Y CA 1.229 59.326 58.100 -0.005 0.000 1.179 17 Y CB -0.065 38.395 38.460 -0.001 0.000 1.025 17 Y HN -0.074 nan 8.280 nan 0.000 0.541 18 A N -0.315 122.584 122.820 0.132 0.000 2.167 18 A HA -0.057 4.259 4.320 -0.006 0.000 0.214 18 A C 1.944 179.499 177.584 -0.049 0.000 1.151 18 A CA 1.244 53.295 52.037 0.024 0.000 0.735 18 A CB -0.497 18.538 19.000 0.059 0.000 0.802 18 A HN 0.555 nan 8.150 nan 0.000 0.467 19 Q N 1.110 120.888 119.800 -0.037 0.000 2.089 19 Q HA -0.074 4.262 4.340 -0.006 0.000 0.195 19 Q C 1.966 177.922 176.000 -0.073 0.000 0.963 19 Q CA 1.768 57.546 55.803 -0.041 0.000 0.834 19 Q CB -0.309 28.419 28.738 -0.016 0.000 0.906 19 Q HN 0.690 nan 8.270 nan 0.000 0.452 20 R N -0.502 119.938 120.500 -0.101 0.000 2.319 20 R HA 0.114 4.450 4.340 -0.006 0.000 0.204 20 R C 0.553 176.742 176.300 -0.185 0.000 0.954 20 R CA 0.639 56.668 56.100 -0.120 0.000 1.066 20 R CB 0.221 30.459 30.300 -0.103 0.000 0.991 20 R HN 0.077 nan 8.270 nan 0.000 0.486 21 E N 0.499 120.562 120.200 -0.228 0.000 2.601 21 E HA 0.093 4.439 4.350 -0.006 0.000 0.219 21 E C 0.359 176.872 176.600 -0.145 0.000 0.964 21 E CA 0.403 56.652 56.400 -0.253 0.000 1.050 21 E CB 1.277 30.710 29.700 -0.445 0.000 1.068 21 E HN 0.542 nan 8.360 nan 0.000 0.496 22 G N 2.531 111.266 108.800 -0.107 0.000 2.393 22 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.299 22 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.299 22 G C 0.408 175.270 174.900 -0.063 0.000 0.990 22 G CA 0.563 45.621 45.100 -0.071 0.000 1.118 22 G HN 0.372 nan 8.290 nan 0.000 0.513 23 A N -0.226 122.556 122.820 -0.063 0.000 2.322 23 A HA 0.802 5.118 4.320 -0.006 0.000 0.269 23 A C 1.552 179.112 177.584 -0.040 0.000 1.094 23 A CA 0.752 52.763 52.037 -0.043 0.000 0.807 23 A CB 0.668 19.654 19.000 -0.024 0.000 1.047 23 A HN 1.586 nan 8.150 nan 0.000 0.487 24 S N 0.508 116.187 115.700 -0.036 0.000 2.470 24 S HA 0.228 4.695 4.470 -0.006 0.000 0.222 24 S C 0.732 175.304 174.600 -0.047 0.000 1.024 24 S CA 0.342 58.520 58.200 -0.037 0.000 0.931 24 S CB 0.040 63.222 63.200 -0.031 0.000 0.791 24 S HN 0.746 nan 8.310 nan 0.000 0.513 25 R N 0.529 120.998 120.500 -0.052 0.000 2.678 25 R HA 0.389 4.725 4.340 -0.006 0.000 0.267 25 R C -1.929 174.321 176.300 -0.084 0.000 1.173 25 R CA -0.334 55.720 56.100 -0.077 0.000 1.061 25 R CB 1.811 32.070 30.300 -0.068 0.000 1.262 25 R HN 0.127 nan 8.270 nan 0.000 0.427 26 V N 4.724 124.557 119.914 -0.136 0.000 2.740 26 V HA -0.011 4.106 4.120 -0.006 0.000 0.303 26 V C 1.092 177.107 176.094 -0.130 0.000 1.054 26 V CA 0.411 62.631 62.300 -0.133 0.000 1.106 26 V CB 1.354 33.033 31.823 -0.239 0.000 0.957 26 V HN 0.756 nan 8.190 nan 0.000 0.486 27 K N 4.516 124.874 120.400 -0.070 0.000 2.183 27 K HA 0.526 4.842 4.320 -0.006 0.000 0.218 27 K C 0.317 176.896 176.600 -0.034 0.000 1.025 27 K CA 0.961 57.218 56.287 -0.050 0.000 0.944 27 K CB 0.085 32.570 32.500 -0.025 0.000 0.936 27 K HN 0.750 nan 8.250 nan 0.000 0.460 28 A N 0.810 123.620 122.820 -0.018 0.000 2.398 28 A HA 0.664 4.980 4.320 -0.006 0.000 0.301 28 A C -1.589 175.996 177.584 0.001 0.000 1.041 28 A CA -0.708 51.328 52.037 -0.002 0.000 0.711 28 A CB 2.007 21.001 19.000 -0.010 0.000 1.240 28 A HN 0.068 nan 8.150 nan 0.000 0.420 29 V N 2.920 122.852 119.914 0.030 0.000 2.378 29 V HA 0.443 4.559 4.120 -0.006 0.000 0.288 29 V C 0.287 176.393 176.094 0.020 0.000 1.016 29 V CA -0.486 61.830 62.300 0.027 0.000 0.840 29 V CB 1.400 33.279 31.823 0.093 0.000 0.994 29 V HN 0.885 nan 8.190 nan 0.000 0.431 30 R N 4.623 125.127 120.500 0.008 0.000 2.204 30 R HA 0.590 4.927 4.340 -0.006 0.000 0.341 30 R C -1.173 175.164 176.300 0.061 0.000 1.035 30 R CA -0.255 55.863 56.100 0.030 0.000 0.887 30 R CB 1.095 31.400 30.300 0.008 0.000 1.114 30 R HN 0.527 nan 8.270 nan 0.000 0.473 31 V N 5.328 125.337 119.914 0.159 0.000 2.481 31 V HA 0.305 4.422 4.120 -0.006 0.000 0.286 31 V C -0.161 175.995 176.094 0.102 0.000 1.042 31 V CA -0.684 61.707 62.300 0.152 0.000 0.928 31 V CB 1.840 33.815 31.823 0.253 0.000 0.986 31 V HN 0.478 nan 8.190 nan 0.000 0.462 32 V N 6.275 126.187 119.914 -0.002 0.000 2.417 32 V HA 0.527 4.643 4.120 -0.006 0.000 0.291 32 V C -0.592 175.441 176.094 -0.102 0.000 1.024 32 V CA -0.455 61.822 62.300 -0.038 0.000 0.861 32 V CB 1.494 33.296 31.823 -0.035 0.000 0.985 32 V HN 0.609 nan 8.190 nan 0.000 0.436 33 L N 4.386 125.533 121.223 -0.128 0.000 2.381 33 L HA 0.716 5.052 4.340 -0.006 0.000 0.274 33 L C 0.741 177.543 176.870 -0.112 0.000 0.988 33 L CA 0.033 54.778 54.840 -0.158 0.000 0.824 33 L CB 1.683 43.590 42.059 -0.254 0.000 1.263 33 L HN 0.689 nan 8.230 nan 0.000 0.410 34 G N 0.509 109.248 108.800 -0.103 0.000 2.544 34 G HA2 0.251 4.208 3.960 -0.006 0.000 0.242 34 G HA3 0.251 4.208 3.960 -0.006 0.000 0.242 34 G C 0.741 175.589 174.900 -0.087 0.000 1.247 34 G CA -0.132 44.912 45.100 -0.095 0.000 0.840 34 G HN 0.911 nan 8.290 nan 0.000 0.578 35 E N 0.836 120.986 120.200 -0.082 0.000 2.409 35 E HA -0.066 4.281 4.350 -0.006 0.000 0.198 35 E C 1.635 178.201 176.600 -0.057 0.000 1.024 35 E CA 0.396 56.757 56.400 -0.064 0.000 0.861 35 E CB -0.094 29.570 29.700 -0.059 0.000 0.788 35 E HN 0.463 nan 8.360 nan 0.000 0.521 36 L N 0.590 121.772 121.223 -0.067 0.000 2.554 36 L HA 0.055 4.391 4.340 -0.006 0.000 0.226 36 L C 1.097 177.944 176.870 -0.038 0.000 1.137 36 L CA 0.045 54.857 54.840 -0.046 0.000 0.863 36 L CB 0.003 42.031 42.059 -0.052 0.000 0.985 36 L HN 0.172 nan 8.230 nan 0.000 0.451 37 Q N -0.126 119.643 119.800 -0.053 0.000 2.260 37 Q HA 0.059 4.395 4.340 -0.006 0.000 0.238 37 Q C -0.231 175.743 176.000 -0.043 0.000 0.948 37 Q CA 0.133 55.905 55.803 -0.052 0.000 0.895 37 Q CB 1.470 30.163 28.738 -0.076 0.000 1.218 37 Q HN -0.045 nan 8.270 nan 0.000 0.470 38 D N 0.803 121.181 120.400 -0.035 0.000 2.538 38 D HA 0.110 4.747 4.640 -0.006 0.000 0.231 38 D C -0.438 175.847 176.300 -0.024 0.000 1.229 38 D CA -0.045 53.941 54.000 -0.024 0.000 0.828 38 D CB 0.534 41.327 40.800 -0.012 0.000 1.035 38 D HN 0.307 nan 8.370 nan 0.000 0.495 39 V N -0.822 119.066 119.914 -0.043 0.000 2.546 39 V HA 0.725 4.841 4.120 -0.006 0.000 0.284 39 V C 0.463 176.541 176.094 -0.027 0.000 1.050 39 V CA -1.213 61.064 62.300 -0.038 0.000 0.981 39 V CB 1.143 32.925 31.823 -0.068 0.000 0.990 39 V HN 0.108 nan 8.190 nan 0.000 0.474 40 A N 3.204 126.028 122.820 0.007 0.000 2.444 40 A HA 0.316 4.632 4.320 -0.006 0.000 0.273 40 A C 0.963 178.584 177.584 0.062 0.000 1.136 40 A CA -0.119 51.938 52.037 0.033 0.000 0.799 40 A CB -0.288 18.738 19.000 0.043 0.000 1.081 40 A HN 1.025 nan 8.150 nan 0.000 0.509 41 E N 1.646 121.900 120.200 0.091 0.000 2.106 41 E HA -0.196 4.150 4.350 -0.006 0.000 0.192 41 E C 1.089 177.885 176.600 0.327 0.000 0.984 41 E CA 1.312 57.854 56.400 0.237 0.000 0.806 41 E CB 0.021 29.920 29.700 0.331 0.000 0.750 41 E HN 0.946 nan 8.360 nan 0.000 0.458 42 D N 0.883 121.394 120.400 0.186 0.000 2.218 42 D HA -0.173 4.463 4.640 -0.006 0.000 0.204 42 D C 1.795 178.193 176.300 0.163 0.000 0.976 42 D CA 0.875 54.958 54.000 0.138 0.000 0.853 42 D CB -0.402 40.446 40.800 0.080 0.000 0.939 42 D HN 0.283 nan 8.370 nan 0.000 0.481 43 I N 0.271 120.940 120.570 0.165 0.000 2.286 43 I HA -0.184 3.982 4.170 -0.006 0.000 0.245 43 I C 2.474 178.742 176.117 0.250 0.000 1.104 43 I CA 0.390 61.811 61.300 0.202 0.000 1.397 43 I CB -0.150 37.946 38.000 0.159 0.000 1.072 43 I HN -0.088 nan 8.210 nan 0.000 0.417 44 V N 1.414 121.454 119.914 0.210 0.000 2.287 44 V HA -0.314 3.802 4.120 -0.006 0.000 0.248 44 V C 2.498 178.665 176.094 0.120 0.000 1.053 44 V CA 1.938 64.338 62.300 0.168 0.000 1.027 44 V CB -0.757 31.196 31.823 0.218 0.000 0.646 44 V HN 0.395 nan 8.190 nan 0.000 0.447 45 K N -0.730 119.764 120.400 0.156 0.000 2.009 45 K HA -0.232 4.084 4.320 -0.006 0.000 0.210 45 K C 2.133 178.741 176.600 0.014 0.000 1.049 45 K CA 2.112 58.398 56.287 -0.001 0.000 0.929 45 K CB -0.500 31.965 32.500 -0.058 0.000 0.714 45 K HN 0.421 nan 8.250 nan 0.000 0.440 46 F N 1.913 121.868 119.950 0.008 0.000 2.091 46 F HA -0.271 4.253 4.527 -0.006 0.000 0.299 46 F C 2.278 178.111 175.800 0.056 0.000 1.103 46 F CA 1.537 59.565 58.000 0.047 0.000 1.228 46 F CB -0.589 38.470 39.000 0.099 0.000 0.984 46 F HN 0.030 nan 8.300 nan 0.000 0.477 47 A N 0.546 123.441 122.820 0.125 0.000 1.917 47 A HA -0.277 4.040 4.320 -0.006 0.000 0.219 47 A C 2.351 179.551 177.584 -0.639 0.000 1.182 47 A CA 2.318 54.217 52.037 -0.230 0.000 0.633 47 A CB -0.889 17.954 19.000 -0.260 0.000 0.819 47 A HN 0.555 nan 8.150 nan 0.000 0.448 48 M N -1.211 118.102 119.600 -0.478 0.000 2.077 48 M HA -0.172 4.304 4.480 -0.006 0.000 0.261 48 M C 2.096 178.027 176.300 -0.616 0.000 1.070 48 M CA 1.901 56.816 55.300 -0.642 0.000 1.125 48 M CB -0.538 31.693 32.600 -0.615 0.000 1.339 48 M HN 0.491 nan 8.290 nan 0.000 0.409 49 E N -0.145 119.818 120.200 -0.395 0.000 2.171 49 E HA -0.233 4.114 4.350 -0.006 0.000 0.197 49 E C 2.167 178.655 176.600 -0.187 0.000 0.997 49 E CA 0.966 57.239 56.400 -0.211 0.000 0.810 49 E CB -0.098 29.513 29.700 -0.149 0.000 0.738 49 E HN 0.465 nan 8.360 nan 0.000 0.467 50 Q N 0.327 119.936 119.800 -0.319 0.000 2.016 50 Q HA -0.095 4.242 4.340 -0.006 0.000 0.200 50 Q C 2.444 178.400 176.000 -0.073 0.000 0.978 50 Q CA 1.040 56.723 55.803 -0.201 0.000 0.833 50 Q CB -0.266 28.382 28.738 -0.151 0.000 0.895 50 Q HN 0.383 nan 8.270 nan 0.000 0.427 51 L N -0.571 120.571 121.223 -0.136 0.000 2.083 51 L HA -0.122 4.215 4.340 -0.006 0.000 0.209 51 L C 2.374 179.323 176.870 0.131 0.000 1.083 51 L CA 1.024 55.834 54.840 -0.050 0.000 0.752 51 L CB -0.497 41.449 42.059 -0.188 0.000 0.899 51 L HN 0.166 nan 8.230 nan 0.000 0.433 52 F N 0.474 120.360 119.950 -0.107 0.000 2.206 52 F HA -0.005 4.518 4.527 -0.006 0.000 0.298 52 F C 1.817 177.583 175.800 -0.057 0.000 1.090 52 F CA -0.376 57.578 58.000 -0.078 0.000 1.323 52 F CB -0.056 38.894 39.000 -0.083 0.000 1.028 52 F HN 0.024 nan 8.300 nan 0.000 0.492 53 A N 0.616 123.516 122.820 0.133 0.000 2.584 53 A HA 0.273 4.590 4.320 -0.006 0.000 0.239 53 A C 1.341 178.948 177.584 0.038 0.000 1.043 53 A CA 0.930 53.002 52.037 0.057 0.000 0.756 53 A CB -0.723 18.292 19.000 0.026 0.000 0.963 53 A HN 0.810 nan 8.150 nan 0.000 0.511 54 G N 1.535 110.346 108.800 0.017 0.000 2.284 54 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.247 54 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.247 54 G C 0.812 175.707 174.900 -0.008 0.000 1.012 54 G CA 1.233 46.338 45.100 0.007 0.000 0.618 54 G HN 2.166 nan 8.290 nan 0.000 0.521 55 T N -0.997 113.547 114.554 -0.016 0.000 2.852 55 T HA 0.634 4.980 4.350 -0.006 0.000 0.281 55 T C 1.982 176.624 174.700 -0.098 0.000 0.993 55 T CA 0.013 62.081 62.100 -0.053 0.000 0.933 55 T CB 1.027 69.855 68.868 -0.066 0.000 1.187 55 T HN 1.030 nan 8.240 nan 0.000 0.559 56 I N -1.817 118.678 120.570 -0.126 0.000 3.564 56 I HA 0.384 4.550 4.170 -0.006 0.000 0.294 56 I C 1.931 177.908 176.117 -0.233 0.000 1.289 56 I CA 0.174 61.392 61.300 -0.136 0.000 1.325 56 I CB -0.580 37.358 38.000 -0.104 0.000 1.039 56 I HN 0.604 nan 8.210 nan 0.000 0.474 57 A N 1.002 123.587 122.820 -0.390 0.000 2.147 57 A HA 0.071 4.388 4.320 -0.006 0.000 0.211 57 A C 1.187 178.413 177.584 -0.597 0.000 1.160 57 A CA -0.108 51.463 52.037 -0.777 0.000 0.781 57 A CB -0.254 17.708 19.000 -1.730 0.000 0.842 57 A HN 0.593 nan 8.150 nan 0.000 0.475 58 E N -0.449 119.596 120.200 -0.258 0.000 2.442 58 E HA 0.280 4.627 4.350 -0.006 0.000 0.262 58 E C 1.155 177.722 176.600 -0.054 0.000 1.004 58 E CA 0.758 57.124 56.400 -0.056 0.000 0.928 58 E CB 0.032 29.723 29.700 -0.015 0.000 0.937 58 E HN 0.715 nan 8.360 nan 0.000 0.446 59 G N 2.326 111.132 108.800 0.010 0.000 2.176 59 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.253 59 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.253 59 G C 0.233 175.134 174.900 0.001 0.000 0.979 59 G CA 0.072 45.172 45.100 0.001 0.000 0.641 59 G HN 0.892 nan 8.290 nan 0.000 0.530 60 A N 0.444 123.273 122.820 0.014 0.000 2.484 60 A HA 0.611 4.928 4.320 -0.006 0.000 0.268 60 A C 0.715 178.336 177.584 0.061 0.000 1.114 60 A CA 1.437 53.492 52.037 0.031 0.000 0.780 60 A CB -0.205 18.831 19.000 0.060 0.000 1.061 60 A HN 1.927 nan 8.150 nan 0.000 0.505 61 E N 3.177 123.387 120.200 0.016 0.000 2.265 61 E HA 0.435 4.781 4.350 -0.006 0.000 0.272 61 E C -0.313 176.274 176.600 -0.022 0.000 1.067 61 E CA -0.085 56.311 56.400 -0.008 0.000 0.900 61 E CB -0.090 29.600 29.700 -0.017 0.000 1.017 61 E HN 0.641 nan 8.360 nan 0.000 0.431 62 I N 2.021 122.550 120.570 -0.068 0.000 2.428 62 I HA 0.441 4.607 4.170 -0.006 0.000 0.296 62 I C 0.401 176.388 176.117 -0.217 0.000 0.985 62 I CA -0.476 60.734 61.300 -0.151 0.000 1.260 62 I CB 1.810 39.654 38.000 -0.261 0.000 1.389 62 I HN 0.756 nan 8.210 nan 0.000 0.484 63 E N 6.768 126.846 120.200 -0.202 0.000 2.294 63 E HA 0.370 4.716 4.350 -0.006 0.000 0.272 63 E C -1.794 174.793 176.600 -0.022 0.000 0.896 63 E CA -0.480 55.832 56.400 -0.146 0.000 0.802 63 E CB 1.328 30.997 29.700 -0.052 0.000 1.267 63 E HN 0.438 nan 8.360 nan 0.000 0.406 64 F N 2.699 122.635 119.950 -0.022 0.000 2.385 64 F HA 0.454 4.977 4.527 -0.006 0.000 0.336 64 F C 0.002 175.786 175.800 -0.026 0.000 1.100 64 F CA -1.012 56.971 58.000 -0.028 0.000 1.116 64 F CB 1.763 40.747 39.000 -0.026 0.000 1.166 64 F HN 0.196 nan 8.300 nan 0.000 0.511 65 V N 2.861 122.878 119.914 0.172 0.000 2.380 65 V HA 0.115 4.231 4.120 -0.006 0.000 0.286 65 V C -0.112 175.996 176.094 0.023 0.000 1.015 65 V CA -0.911 61.431 62.300 0.071 0.000 0.834 65 V CB 1.310 33.157 31.823 0.040 0.000 1.009 65 V HN 0.735 nan 8.190 nan 0.000 0.428 66 E N 3.797 124.005 120.200 0.013 0.000 2.413 66 E HA 0.154 4.501 4.350 -0.006 0.000 0.263 66 E C -0.425 176.156 176.600 -0.033 0.000 1.015 66 E CA -0.063 56.324 56.400 -0.021 0.000 0.916 66 E CB 0.923 30.613 29.700 -0.018 0.000 0.947 66 E HN 0.738 nan 8.360 nan 0.000 0.440 67 E N 3.939 124.106 120.200 -0.054 0.000 2.518 67 E HA 0.077 4.423 4.350 -0.006 0.000 0.240 67 E C -0.817 175.731 176.600 -0.086 0.000 0.996 67 E CA -0.492 55.870 56.400 -0.063 0.000 0.768 67 E CB 0.548 30.210 29.700 -0.064 0.000 1.329 67 E HN 0.543 nan 8.360 nan 0.000 0.408 68 E N 1.284 121.433 120.200 -0.085 0.000 2.599 68 E HA -0.093 4.254 4.350 -0.006 0.000 0.277 68 E C -0.391 176.104 176.600 -0.175 0.000 1.168 68 E CA 0.191 56.524 56.400 -0.111 0.000 1.074 68 E CB 0.291 29.935 29.700 -0.093 0.000 1.062 68 E HN 0.308 nan 8.360 nan 0.000 0.472 69 A N 0.870 123.550 122.820 -0.233 0.000 2.301 69 A HA 0.493 4.810 4.320 -0.006 0.000 0.298 69 A C -0.220 176.995 177.584 -0.615 0.000 1.185 69 A CA -0.322 51.468 52.037 -0.412 0.000 0.830 69 A CB 0.776 19.521 19.000 -0.426 0.000 1.112 69 A HN 0.843 nan 8.150 nan 0.000 0.508 70 V N 0.221 119.691 119.914 -0.741 0.000 2.655 70 V HA 0.836 4.952 4.120 -0.006 0.000 0.301 70 V C -1.222 174.405 176.094 -0.778 0.000 1.082 70 V CA -0.948 60.901 62.300 -0.752 0.000 0.899 70 V CB 0.647 32.246 31.823 -0.373 0.000 1.014 70 V HN 0.731 nan 8.190 nan 0.000 0.429 71 F N 1.656 121.244 119.950 -0.605 0.000 2.575 71 F HA 0.856 5.381 4.527 -0.004 0.000 0.330 71 F C -0.009 175.338 175.800 -0.755 0.000 1.056 71 F CA -1.432 56.194 58.000 -0.624 0.000 0.964 71 F CB 1.764 40.379 39.000 -0.642 0.000 1.258 71 F HN 0.664 nan 8.300 nan 0.000 0.484 72 K N 0.394 120.681 120.400 -0.189 0.000 2.316 72 K HA 0.572 4.888 4.320 -0.006 0.000 0.251 72 K C -1.609 175.062 176.600 0.119 0.000 0.934 72 K CA -0.640 55.623 56.287 -0.039 0.000 0.802 72 K CB 2.051 34.554 32.500 0.005 0.000 1.171 72 K HN 0.949 nan 8.250 nan 0.000 0.426 73 C N 4.563 124.092 119.300 0.382 0.000 2.256 73 C HA 0.417 4.873 4.460 -0.006 0.000 0.333 73 C C 1.701 176.809 174.990 0.196 0.000 1.183 73 C CA -0.135 59.095 59.018 0.353 0.000 1.692 73 C CB -0.386 27.618 27.740 0.440 0.000 2.274 73 C HN 1.087 nan 8.230 nan 0.000 0.509 74 R N 4.001 124.577 120.500 0.127 0.000 2.091 74 R HA -0.171 4.165 4.340 -0.006 0.000 0.238 74 R C 1.902 178.252 176.300 0.083 0.000 1.136 74 R CA 2.433 58.585 56.100 0.086 0.000 0.959 74 R CB -1.516 28.820 30.300 0.060 0.000 0.856 74 R HN 0.849 nan 8.270 nan 0.000 0.437 75 N N -0.551 118.199 118.700 0.083 0.000 2.205 75 N HA -0.102 4.634 4.740 -0.006 0.000 0.186 75 N C 1.432 176.984 175.510 0.069 0.000 1.015 75 N CA 2.085 55.174 53.050 0.064 0.000 0.862 75 N CB -0.403 38.115 38.487 0.052 0.000 0.986 75 N HN 0.573 nan 8.380 nan 0.000 0.429 76 C N -1.901 117.461 119.300 0.104 0.000 2.628 76 C HA 0.417 4.874 4.460 -0.006 0.000 0.393 76 C C 1.243 176.321 174.990 0.146 0.000 1.328 76 C CA 0.168 59.253 59.018 0.111 0.000 2.079 76 C CB -1.232 26.579 27.740 0.120 0.000 2.663 76 C HN 0.712 nan 8.230 nan 0.000 0.557 77 N N -2.175 116.633 118.700 0.179 0.000 2.980 77 N HA -0.249 4.487 4.740 -0.006 0.000 0.213 77 N C -0.145 175.496 175.510 0.219 0.000 0.892 77 N CA 0.298 53.445 53.050 0.162 0.000 1.025 77 N CB -1.154 37.399 38.487 0.111 0.000 1.030 77 N HN 0.596 nan 8.380 nan 0.000 0.585 78 Y N 3.450 123.852 120.300 0.169 0.000 2.697 78 Y HA 0.091 4.638 4.550 -0.004 0.000 0.349 78 Y C 0.371 176.541 175.900 0.451 0.000 1.120 78 Y CA 0.546 58.771 58.100 0.209 0.000 1.468 78 Y CB 0.111 38.629 38.460 0.097 0.000 1.182 78 Y HN 0.068 nan 8.280 nan 0.000 0.525 79 E N 7.138 127.336 120.200 -0.003 0.000 2.301 79 E HA 0.338 4.685 4.350 -0.006 0.000 0.275 79 E C -1.373 175.273 176.600 0.076 0.000 1.030 79 E CA -0.631 55.815 56.400 0.077 0.000 0.852 79 E CB 0.734 30.402 29.700 -0.054 0.000 1.060 79 E HN 0.692 nan 8.360 nan 0.000 0.401 80 W N 2.299 123.568 121.300 -0.052 0.000 3.118 80 W HA 0.528 5.186 4.660 -0.004 0.000 0.328 80 W C -1.587 174.970 176.519 0.063 0.000 1.239 80 W CA -1.042 56.309 57.345 0.009 0.000 1.176 80 W CB 0.743 30.312 29.460 0.182 0.000 1.433 80 W HN 0.216 nan 8.180 nan 0.000 0.562 81 K N 1.754 122.266 120.400 0.187 0.000 2.123 81 K HA 0.340 4.656 4.320 -0.006 0.000 0.259 81 K C 0.414 177.111 176.600 0.162 0.000 0.960 81 K CA -0.906 55.392 56.287 0.019 0.000 0.872 81 K CB 2.482 34.987 32.500 0.008 0.000 1.079 81 K HN 0.604 nan 8.250 nan 0.000 0.440 82 L N 3.511 124.757 121.223 0.039 0.000 2.189 82 L HA -0.273 4.064 4.340 -0.006 0.000 0.214 82 L C 2.477 179.442 176.870 0.159 0.000 1.097 82 L CA 2.117 57.053 54.840 0.160 0.000 0.764 82 L CB -0.492 41.598 42.059 0.052 0.000 0.900 82 L HN 0.830 nan 8.230 nan 0.000 0.436 83 K N -0.715 119.748 120.400 0.105 0.000 2.360 83 K HA -0.162 4.154 4.320 -0.006 0.000 0.201 83 K C 1.801 178.475 176.600 0.124 0.000 1.046 83 K CA 1.638 57.980 56.287 0.091 0.000 0.945 83 K CB -0.685 31.850 32.500 0.059 0.000 0.750 83 K HN 0.600 nan 8.250 nan 0.000 0.464 84 E N -0.307 120.007 120.200 0.190 0.000 2.152 84 E HA -0.048 4.298 4.350 -0.006 0.000 0.192 84 E C 2.356 179.056 176.600 0.167 0.000 0.983 84 E CA 1.102 57.619 56.400 0.196 0.000 0.818 84 E CB -0.207 29.672 29.700 0.298 0.000 0.758 84 E HN 0.503 nan 8.360 nan 0.000 0.467 85 V N 2.043 122.082 119.914 0.208 0.000 2.667 85 V HA -0.145 3.971 4.120 -0.006 0.000 0.252 85 V C 2.247 178.407 176.094 0.109 0.000 1.065 85 V CA 1.883 64.281 62.300 0.164 0.000 1.083 85 V CB -0.691 31.261 31.823 0.214 0.000 0.692 85 V HN 0.013 nan 8.190 nan 0.000 0.468 86 K N 0.829 121.291 120.400 0.104 0.000 2.360 86 K HA -0.167 4.150 4.320 -0.006 0.000 0.201 86 K C 1.744 178.379 176.600 0.058 0.000 1.046 86 K CA 1.672 58.003 56.287 0.073 0.000 0.945 86 K CB -0.472 32.067 32.500 0.065 0.000 0.750 86 K HN 0.669 nan 8.250 nan 0.000 0.464 87 D N 0.556 120.993 120.400 0.062 0.000 2.149 87 D HA -0.114 4.522 4.640 -0.006 0.000 0.201 87 D C 2.028 178.349 176.300 0.035 0.000 0.972 87 D CA 1.790 55.817 54.000 0.046 0.000 0.835 87 D CB -0.651 40.176 40.800 0.046 0.000 0.966 87 D HN 0.445 nan 8.370 nan 0.000 0.476 88 K N -0.962 119.460 120.400 0.037 0.000 2.585 88 K HA 0.320 4.636 4.320 -0.006 0.000 0.194 88 K C 2.036 178.652 176.600 0.028 0.000 1.037 88 K CA 1.429 57.733 56.287 0.028 0.000 0.964 88 K CB -1.954 30.563 32.500 0.029 0.000 0.787 88 K HN 0.998 nan 8.250 nan 0.000 0.488 89 F N 0.591 120.560 119.950 0.032 0.000 2.335 89 F HA 0.129 4.653 4.527 -0.006 0.000 0.296 89 F C 2.522 178.337 175.800 0.025 0.000 1.091 89 F CA 1.478 59.496 58.000 0.029 0.000 1.399 89 F CB -1.077 37.942 39.000 0.032 0.000 1.067 89 F HN 0.608 nan 8.300 nan 0.000 0.520 90 D N 0.158 120.572 120.400 0.024 0.000 2.234 90 D HA 0.158 4.795 4.640 -0.006 0.000 0.205 90 D C 1.883 178.193 176.300 0.017 0.000 0.962 90 D CA 1.582 55.594 54.000 0.020 0.000 0.855 90 D CB -0.955 39.858 40.800 0.020 0.000 0.951 90 D HN 0.625 nan 8.370 nan 0.000 0.500 91 E N -0.241 119.968 120.200 0.016 0.000 2.150 91 E HA 0.000 4.347 4.350 -0.006 0.000 0.193 91 E C 2.417 179.024 176.600 0.013 0.000 0.985 91 E CA 1.777 58.184 56.400 0.011 0.000 0.814 91 E CB -1.169 28.536 29.700 0.008 0.000 0.752 91 E HN 0.778 nan 8.360 nan 0.000 0.466 92 R N 0.139 120.648 120.500 0.016 0.000 2.075 92 R HA 0.378 4.714 4.340 -0.006 0.000 0.232 92 R C 2.184 178.496 176.300 0.019 0.000 1.126 92 R CA 1.558 57.668 56.100 0.018 0.000 0.963 92 R CB -1.727 28.585 30.300 0.020 0.000 0.858 92 R HN 1.037 nan 8.270 nan 0.000 0.435 103 V N 1.546 121.551 119.914 0.151 0.000 2.220 103 V HA -0.120 3.996 4.120 -0.006 0.000 0.246 103 V C 2.732 178.917 176.094 0.152 0.000 1.049 103 V CA 3.332 65.698 62.300 0.109 0.000 1.003 103 V CB -1.018 30.896 31.823 0.151 0.000 0.634 103 V HN 0.588 nan 8.190 nan 0.000 0.444 104 V N 1.471 121.514 119.914 0.214 0.000 2.358 104 V HA -0.257 3.859 4.120 -0.006 0.000 0.246 104 V C 2.577 178.795 176.094 0.207 0.000 1.047 104 V CA 2.119 64.564 62.300 0.243 0.000 1.035 104 V CB -1.070 30.858 31.823 0.174 0.000 0.658 104 V HN 1.043 nan 8.190 nan 0.000 0.452 105 H N 1.139 120.246 119.070 0.061 0.000 2.489 105 H HA -0.008 4.544 4.556 -0.006 0.000 0.293 105 H C 1.949 177.309 175.328 0.054 0.000 1.066 105 H CA 1.689 57.775 56.048 0.063 0.000 1.305 105 H CB -0.123 29.670 29.762 0.052 0.000 1.386 105 H HN 0.378 nan 8.280 nan 0.000 0.551 106 A N 0.450 122.979 122.820 -0.484 0.000 2.119 106 A HA 0.064 4.381 4.320 -0.006 0.000 0.216 106 A C 0.550 177.868 177.584 -0.444 0.000 1.152 106 A CA 0.184 51.844 52.037 -0.629 0.000 0.708 106 A CB -0.525 18.058 19.000 -0.695 0.000 0.805 106 A HN 0.260 nan 8.150 nan 0.000 0.460 107 F N -0.948 118.998 119.950 -0.006 0.000 2.942 107 F HA 0.437 4.961 4.527 -0.006 0.000 0.324 107 F C 0.860 176.650 175.800 -0.016 0.000 1.265 107 F CA -0.117 57.888 58.000 0.008 0.000 1.255 107 F CB 0.616 39.621 39.000 0.009 0.000 1.048 107 F HN 0.068 nan 8.300 nan 0.000 0.512 108 L N -0.525 120.745 121.223 0.078 0.000 3.267 108 L HA 0.883 5.219 4.340 -0.006 0.000 0.289 108 L C 0.674 177.422 176.870 -0.204 0.000 1.260 108 L CA 0.130 54.955 54.840 -0.025 0.000 1.034 108 L CB -0.715 41.356 42.059 0.021 0.000 1.413 108 L HN 0.227 nan 8.230 nan 0.000 0.594 109 A N -1.443 121.239 122.820 -0.230 0.000 2.261 109 A HA 0.626 4.943 4.320 -0.006 0.000 0.323 109 A C 0.613 178.146 177.584 -0.086 0.000 1.107 109 A CA -0.004 51.797 52.037 -0.393 0.000 0.883 109 A CB 0.500 19.398 19.000 -0.171 0.000 1.251 109 A HN 1.080 nan 8.150 nan 0.000 0.502 110 C N 1.763 121.065 119.300 0.003 0.000 2.538 110 C HA 0.245 4.701 4.460 -0.006 0.000 0.408 110 C C -0.421 174.590 174.990 0.035 0.000 1.421 110 C CA -0.323 58.713 59.018 0.030 0.000 1.642 110 C CB -0.147 27.636 27.740 0.072 0.000 2.553 110 C HN 0.644 nan 8.230 nan 0.000 0.604 111 P HA -0.042 nan 4.420 nan 0.000 0.224 111 P C 1.246 178.562 177.300 0.027 0.000 1.157 111 P CA 1.162 64.276 63.100 0.023 0.000 0.799 111 P CB 0.121 31.820 31.700 -0.001 0.000 0.809 112 K N 0.025 120.440 120.400 0.025 0.000 1.975 112 K HA -0.050 4.266 4.320 -0.006 0.000 0.210 112 K C 1.625 178.246 176.600 0.034 0.000 1.041 112 K CA 1.598 57.900 56.287 0.024 0.000 0.942 112 K CB -0.297 32.215 32.500 0.020 0.000 0.729 112 K HN 0.272 nan 8.250 nan 0.000 0.439 113 C N -2.434 116.891 119.300 0.042 0.000 2.108 113 C HA 0.655 5.112 4.460 -0.006 0.000 0.348 113 C C 1.954 176.984 174.990 0.067 0.000 2.883 113 C CA -0.201 58.846 59.018 0.048 0.000 1.843 113 C CB 0.219 27.987 27.740 0.045 0.000 2.291 113 C HN 0.521 nan 8.230 nan 0.000 0.353 114 G N -0.477 108.368 108.800 0.076 0.000 2.662 114 G HA2 0.361 4.317 3.960 -0.006 0.000 0.207 114 G HA3 0.361 4.317 3.960 -0.006 0.000 0.207 114 G C 0.981 175.973 174.900 0.153 0.000 1.154 114 G CA 1.997 47.162 45.100 0.107 0.000 0.837 114 G HN 2.084 nan 8.290 nan 0.000 0.580 115 S N -0.348 115.425 115.700 0.122 0.000 4.054 115 S HA -0.453 4.014 4.470 -0.006 0.000 0.618 115 S C 0.847 175.592 174.600 0.242 0.000 2.026 115 S CA 1.863 60.145 58.200 0.137 0.000 4.205 115 S CB -1.431 61.848 63.200 0.132 0.000 0.233 115 S HN 1.475 nan 8.310 nan 0.000 0.612 116 H N 0.656 119.778 119.070 0.086 0.000 3.615 116 H HA -0.103 4.450 4.556 -0.006 0.000 0.163 116 H C -0.640 174.591 175.328 -0.161 0.000 0.853 116 H CA 0.999 57.087 56.048 0.067 0.000 1.227 116 H CB -1.536 28.231 29.762 0.009 0.000 0.912 116 H HN 0.883 nan 8.280 nan 0.000 0.442 117 D N 1.005 121.380 120.400 -0.041 0.000 2.303 117 D HA 0.442 5.079 4.640 -0.006 0.000 0.236 117 D C -0.198 176.035 176.300 -0.112 0.000 1.068 117 D CA -0.353 53.521 54.000 -0.210 0.000 0.830 117 D CB 0.236 40.987 40.800 -0.082 0.000 1.109 117 D HN 0.134 nan 8.370 nan 0.000 0.496 118 F N 0.550 120.504 119.950 0.005 0.000 2.645 118 F HA 0.563 5.087 4.527 -0.006 0.000 0.310 118 F C -0.851 174.949 175.800 0.000 0.000 1.102 118 F CA -1.328 56.669 58.000 -0.005 0.000 0.952 118 F CB 1.112 40.097 39.000 -0.024 0.000 1.326 118 F HN 0.186 nan 8.300 nan 0.000 0.456 119 E N 1.549 121.933 120.200 0.307 0.000 2.176 119 E HA 0.593 4.940 4.350 -0.006 0.000 0.267 119 E C -1.620 175.090 176.600 0.184 0.000 0.893 119 E CA -0.959 55.560 56.400 0.198 0.000 0.761 119 E CB 2.177 31.937 29.700 0.101 0.000 1.133 119 E HN 0.662 nan 8.360 nan 0.000 0.409 120 V N 5.364 125.378 119.914 0.166 0.000 2.470 120 V HA 0.051 4.168 4.120 -0.006 0.000 0.276 120 V C 0.877 177.006 176.094 0.058 0.000 1.040 120 V CA -0.079 62.275 62.300 0.091 0.000 1.008 120 V CB 0.896 32.772 31.823 0.089 0.000 0.990 120 V HN 0.661 nan 8.190 nan 0.000 0.477 121 V N 3.907 123.843 119.914 0.036 0.000 3.149 121 V HA 0.180 4.297 4.120 -0.006 0.000 0.217 121 V C 0.934 177.044 176.094 0.028 0.000 1.152 121 V CA 0.099 62.416 62.300 0.028 0.000 1.286 121 V CB -0.182 31.654 31.823 0.021 0.000 1.179 121 V HN 0.705 nan 8.190 nan 0.000 0.509 122 K N 0.514 120.928 120.400 0.023 0.000 2.258 122 K HA 0.467 4.784 4.320 -0.006 0.000 0.264 122 K C 0.352 176.973 176.600 0.035 0.000 1.007 122 K CA 0.916 57.223 56.287 0.034 0.000 0.941 122 K CB 0.393 32.910 32.500 0.028 0.000 0.966 122 K HN 0.745 nan 8.250 nan 0.000 0.480 123 G N -0.426 108.406 108.800 0.053 0.000 2.756 123 G HA2 -0.016 3.940 3.960 -0.006 0.000 0.678 123 G HA3 -0.016 3.940 3.960 -0.006 0.000 0.678 123 G C 0.281 175.212 174.900 0.052 0.000 1.349 123 G CA 0.378 45.505 45.100 0.045 0.000 0.847 123 G HN 0.964 nan 8.290 nan 0.000 0.548 124 R N -2.122 118.406 120.500 0.045 0.000 3.994 124 R HA 0.189 4.526 4.340 -0.006 0.000 0.403 124 R C 1.912 178.250 176.300 0.063 0.000 1.126 124 R CA 3.002 59.131 56.100 0.048 0.000 1.143 124 R CB -1.768 28.560 30.300 0.047 0.000 1.695 124 R HN 2.831 nan 8.270 nan 0.000 0.555 125 G N -1.366 107.487 108.800 0.089 0.000 2.524 125 G HA2 0.710 4.667 3.960 -0.006 0.000 0.310 125 G HA3 0.710 4.667 3.960 -0.006 0.000 0.310 125 G C -0.998 173.997 174.900 0.157 0.000 1.279 125 G CA 0.105 45.288 45.100 0.139 0.000 0.974 125 G HN 0.910 nan 8.290 nan 0.000 0.484 126 V N 2.128 122.144 119.914 0.171 0.000 2.686 126 V HA 0.775 4.892 4.120 -0.006 0.000 0.306 126 V C -1.057 175.148 176.094 0.186 0.000 1.065 126 V CA -0.572 61.774 62.300 0.076 0.000 0.894 126 V CB 1.268 33.105 31.823 0.023 0.000 1.004 126 V HN 0.930 nan 8.190 nan 0.000 0.424 127 Y N 1.976 122.278 120.300 0.004 0.000 2.677 127 Y HA 0.741 5.288 4.550 -0.006 0.000 0.334 127 Y C -1.034 174.868 175.900 0.003 0.000 1.196 127 Y CA -1.475 56.627 58.100 0.004 0.000 1.059 127 Y CB 1.432 39.894 38.460 0.004 0.000 1.315 127 Y HN 0.157 nan 8.280 nan 0.000 0.455 128 V N 2.735 122.741 119.914 0.153 0.000 2.370 128 V HA 0.370 4.486 4.120 -0.006 0.000 0.257 128 V C 0.938 177.117 176.094 0.142 0.000 1.064 128 V CA 0.612 62.954 62.300 0.070 0.000 0.975 128 V CB -0.090 31.772 31.823 0.066 0.000 1.067 128 V HN 1.045 nan 8.190 nan 0.000 0.485 129 A N 4.018 126.864 122.820 0.042 0.000 2.123 129 A HA 0.532 4.848 4.320 -0.006 0.000 0.214 129 A C 1.156 178.781 177.584 0.069 0.000 1.152 129 A CA 0.907 53.011 52.037 0.111 0.000 0.728 129 A CB 0.080 19.086 19.000 0.009 0.000 0.814 129 A HN 0.978 nan 8.150 nan 0.000 0.464 130 G N -1.037 107.782 108.800 0.032 0.000 2.755 130 G HA2 0.535 4.492 3.960 -0.006 0.000 0.297 130 G HA3 0.535 4.492 3.960 -0.006 0.000 0.297 130 G C -1.379 173.529 174.900 0.014 0.000 1.441 130 G CA -0.473 44.641 45.100 0.024 0.000 0.964 130 G HN 0.125 nan 8.290 nan 0.000 0.540 131 I N 0.761 121.341 120.570 0.015 0.000 2.607 131 I HA 0.383 4.549 4.170 -0.006 0.000 0.290 131 I C -0.736 175.385 176.117 0.008 0.000 1.129 131 I CA -0.813 60.493 61.300 0.010 0.000 1.042 131 I CB 2.783 40.791 38.000 0.013 0.000 1.242 131 I HN 0.231 nan 8.210 nan 0.000 0.421 132 K N 7.407 127.809 120.400 0.004 0.000 2.394 132 K HA 0.659 4.976 4.320 -0.006 0.000 0.260 132 K C -0.774 175.827 176.600 0.002 0.000 0.967 132 K CA -0.454 55.835 56.287 0.003 0.000 0.855 132 K CB 2.109 34.609 32.500 0.000 0.000 1.101 132 K HN 0.533 nan 8.250 nan 0.000 0.433 133 I N -1.687 118.884 120.570 0.003 0.000 3.133 133 I HA 0.509 4.676 4.170 -0.006 0.000 0.311 133 I C -0.689 175.429 176.117 0.001 0.000 1.072 133 I CA -1.039 60.262 61.300 0.002 0.000 1.015 133 I CB 1.918 39.920 38.000 0.003 0.000 1.233 133 I HN 0.379 nan 8.210 nan 0.000 0.473 134 E N 2.061 122.261 120.200 0.001 0.000 2.176 134 E HA 0.446 4.792 4.350 -0.006 0.000 0.267 134 E C -1.273 175.327 176.600 0.001 0.000 0.893 134 E CA -0.887 55.513 56.400 0.000 0.000 0.761 134 E CB 2.548 32.247 29.700 -0.001 0.000 1.133 134 E HN 0.425 nan 8.360 nan 0.000 0.409 135 K N 1.617 122.017 120.400 0.001 0.000 2.464 135 K HA 0.539 4.855 4.320 -0.006 0.000 0.253 135 K C -1.445 175.155 176.600 0.000 0.000 0.933 135 K CA -0.392 55.896 56.287 0.001 0.000 0.801 135 K CB 1.779 34.279 32.500 0.002 0.000 1.271 135 K HN 0.508 nan 8.250 nan 0.000 0.430 136 E N 1.100 121.300 120.200 0.000 0.000 2.224 136 E HA 0.621 4.968 4.350 -0.006 0.000 0.265 136 E C -0.681 175.919 176.600 0.000 0.000 0.878 136 E CA -0.535 55.864 56.400 -0.000 0.000 0.759 136 E CB 1.896 nan 29.700 nan 0.000 1.164 136 E HN 0.884 nan 8.360 nan 0.000 0.414 137 G N 0.000 108.800 108.800 0.000 0.000 5.446 137 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 137 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 137 G CA 0.000 45.100 45.100 0.000 0.000 0.502 137 G HN 0.000 nan 8.290 nan 0.000 0.925