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 2i0f_1_C DATA FIRST_RESID 11 DATA SEQUENCE DAPHLLIVEA RFYDDLADAL LDGAKAALDE AGATYDVVTV PGALEIPATI DATA SEQUENCE SFALDGADNG GTEYDGFVAL GTVIRGETYH FDIVSNESCR ALTDLSVEES DATA SEQUENCE IAIGNGILTV ENEEQAWVHA RREDKDKGGF AARAALTMIG LRKKFGA 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.299 176.300 -0.001 0.000 2.045 11 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 11 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 12 A N 3.294 126.114 122.820 -0.001 0.000 2.450 12 A HA 0.509 4.831 4.320 0.004 0.000 0.255 12 A C -2.142 175.462 177.584 0.033 0.000 1.096 12 A CA -0.633 51.413 52.037 0.014 0.000 0.778 12 A CB 0.017 19.025 19.000 0.014 0.000 1.031 12 A HN 0.138 nan 8.150 nan 0.000 0.494 13 P HA -0.048 nan 4.420 nan 0.000 0.262 13 P C -0.807 176.563 177.300 0.117 0.000 1.182 13 P CA 0.542 63.676 63.100 0.058 0.000 0.761 13 P CB 0.313 32.036 31.700 0.039 0.000 0.795 14 H N 4.168 123.228 119.070 -0.016 0.000 2.581 14 H HA 0.335 4.893 4.556 0.004 0.000 0.308 14 H C -0.422 174.940 175.328 0.057 0.000 1.040 14 H CA -0.613 55.435 56.048 0.000 0.000 1.231 14 H CB 0.069 29.774 29.762 -0.095 0.000 1.396 14 H HN 0.165 nan 8.280 nan 0.000 0.467 15 L N 4.699 125.881 121.223 -0.069 0.000 2.399 15 L HA 0.278 4.620 4.340 0.004 0.000 0.265 15 L C -0.322 176.471 176.870 -0.129 0.000 1.089 15 L CA -1.079 53.688 54.840 -0.122 0.000 0.802 15 L CB 1.069 43.103 42.059 -0.041 0.000 1.180 15 L HN 0.570 nan 8.230 nan 0.000 0.454 16 L N 3.004 124.058 121.223 -0.282 0.000 2.345 16 L HA 0.474 4.816 4.340 0.004 0.000 0.274 16 L C -0.430 176.373 176.870 -0.112 0.000 0.999 16 L CA 0.035 54.664 54.840 -0.351 0.000 0.849 16 L CB 0.766 42.233 42.059 -0.987 0.000 1.220 16 L HN 0.327 nan 8.230 nan 0.000 0.422 17 I N 5.927 126.474 120.570 -0.038 0.000 2.337 17 I HA 0.257 4.429 4.170 0.004 0.000 0.291 17 I C -0.468 175.645 176.117 -0.005 0.000 1.046 17 I CA -0.561 60.723 61.300 -0.028 0.000 1.324 17 I CB 1.237 39.200 38.000 -0.062 0.000 1.409 17 I HN 0.279 nan 8.210 nan 0.000 0.494 18 V N 7.099 127.011 119.914 -0.004 0.000 2.311 18 V HA 0.205 4.328 4.120 0.004 0.000 0.275 18 V C 0.087 176.175 176.094 -0.011 0.000 1.022 18 V CA -0.617 61.677 62.300 -0.011 0.000 0.830 18 V CB 1.088 32.890 31.823 -0.035 0.000 1.012 18 V HN 0.777 nan 8.190 nan 0.000 0.452 19 E N 4.078 124.279 120.200 0.002 0.000 2.179 19 E HA 0.817 5.170 4.350 0.004 0.000 0.275 19 E C -0.546 176.065 176.600 0.018 0.000 0.945 19 E CA -0.891 55.514 56.400 0.007 0.000 0.792 19 E CB 2.214 31.923 29.700 0.015 0.000 1.125 19 E HN 0.600 nan 8.360 nan 0.000 0.397 20 A N 4.201 127.035 122.820 0.024 0.000 2.271 20 A HA 0.514 4.837 4.320 0.004 0.000 0.317 20 A C -0.449 177.185 177.584 0.083 0.000 1.245 20 A CA -0.961 51.103 52.037 0.045 0.000 0.857 20 A CB 0.463 19.483 19.000 0.033 0.000 1.175 20 A HN 0.759 nan 8.150 nan 0.000 0.512 21 R N 1.500 122.062 120.500 0.104 0.000 2.575 21 R HA 0.671 5.013 4.340 0.004 0.000 0.293 21 R C -1.267 175.143 176.300 0.184 0.000 0.983 21 R CA -0.595 55.590 56.100 0.142 0.000 0.887 21 R CB 0.967 31.318 30.300 0.085 0.000 1.184 21 R HN 0.563 nan 8.270 nan 0.000 0.445 22 F N 1.792 121.768 119.950 0.042 0.000 2.819 22 F HA 0.393 4.923 4.527 0.004 0.000 0.325 22 F C -0.892 174.713 175.800 -0.325 0.000 1.041 22 F CA -0.379 57.516 58.000 -0.176 0.000 1.184 22 F CB 1.048 39.869 39.000 -0.299 0.000 1.019 22 F HN 0.499 nan 8.300 nan 0.000 0.590 23 Y N 1.782 122.093 120.300 0.019 0.000 2.919 23 Y HA 0.287 4.839 4.550 0.003 0.000 0.341 23 Y C 1.075 176.948 175.900 -0.045 0.000 1.045 23 Y CA -1.759 56.312 58.100 -0.048 0.000 1.218 23 Y CB -0.369 38.093 38.460 0.002 0.000 1.137 23 Y HN -0.024 nan 8.280 nan 0.000 0.577 24 D N 1.049 121.476 120.400 0.044 0.000 2.191 24 D HA -0.260 4.382 4.640 0.004 0.000 0.190 24 D C 1.130 177.486 176.300 0.093 0.000 1.007 24 D CA 2.157 56.188 54.000 0.052 0.000 0.865 24 D CB 0.228 41.043 40.800 0.025 0.000 0.929 24 D HN 0.598 nan 8.370 nan 0.000 0.447 25 D N 0.517 121.015 120.400 0.163 0.000 2.092 25 D HA -0.117 4.526 4.640 0.004 0.000 0.193 25 D C 2.543 178.862 176.300 0.031 0.000 0.994 25 D CA 0.530 54.706 54.000 0.293 0.000 0.828 25 D CB -0.423 40.726 40.800 0.582 0.000 0.963 25 D HN 0.255 nan 8.370 nan 0.000 0.450 26 L N 0.964 122.019 121.223 -0.280 0.000 1.994 26 L HA -0.173 4.169 4.340 0.004 0.000 0.208 26 L C 2.721 179.396 176.870 -0.326 0.000 1.071 26 L CA 1.211 55.618 54.840 -0.723 0.000 0.745 26 L CB -0.477 41.198 42.059 -0.640 0.000 0.892 26 L HN -0.026 nan 8.230 nan 0.000 0.431 27 A N -0.235 122.520 122.820 -0.107 0.000 1.908 27 A HA -0.265 4.057 4.320 0.004 0.000 0.218 27 A C 1.951 179.520 177.584 -0.025 0.000 1.181 27 A CA 2.109 54.123 52.037 -0.037 0.000 0.627 27 A CB -0.621 18.397 19.000 0.031 0.000 0.818 27 A HN 0.419 nan 8.150 nan 0.000 0.445 28 D N -0.010 120.393 120.400 0.005 0.000 2.149 28 D HA -0.087 4.555 4.640 0.004 0.000 0.198 28 D C 2.232 178.557 176.300 0.042 0.000 0.990 28 D CA 1.425 55.452 54.000 0.044 0.000 0.839 28 D CB -0.320 40.534 40.800 0.090 0.000 0.948 28 D HN 0.465 nan 8.370 nan 0.000 0.460 29 A N 0.993 123.818 122.820 0.008 0.000 1.858 29 A HA -0.120 4.202 4.320 0.004 0.000 0.216 29 A C 2.445 180.030 177.584 0.003 0.000 1.190 29 A CA 0.865 52.921 52.037 0.033 0.000 0.617 29 A CB -0.797 18.183 19.000 -0.033 0.000 0.827 29 A HN 0.166 nan 8.150 nan 0.000 0.443 30 L N -1.130 120.064 121.223 -0.048 0.000 2.017 30 L HA -0.173 4.170 4.340 0.004 0.000 0.208 30 L C 2.588 179.447 176.870 -0.017 0.000 1.073 30 L CA 1.232 56.053 54.840 -0.031 0.000 0.745 30 L CB -0.619 41.408 42.059 -0.054 0.000 0.894 30 L HN 0.448 nan 8.230 nan 0.000 0.432 31 L N 0.328 121.542 121.223 -0.014 0.000 2.013 31 L HA -0.267 4.075 4.340 0.004 0.000 0.212 31 L C 1.897 178.760 176.870 -0.012 0.000 1.073 31 L CA 2.041 56.872 54.840 -0.015 0.000 0.753 31 L CB -0.659 41.407 42.059 0.011 0.000 0.890 31 L HN 0.193 nan 8.230 nan 0.000 0.432 32 D N -0.619 119.793 120.400 0.019 0.000 2.097 32 D HA -0.127 4.515 4.640 0.004 0.000 0.195 32 D C 2.155 178.467 176.300 0.021 0.000 0.989 32 D CA 1.466 55.487 54.000 0.035 0.000 0.827 32 D CB -0.668 40.167 40.800 0.059 0.000 0.966 32 D HN 0.488 nan 8.370 nan 0.000 0.456 33 G N 0.530 109.344 108.800 0.025 0.000 2.476 33 G HA2 -0.260 3.702 3.960 0.004 0.000 0.218 33 G HA3 -0.260 3.702 3.960 0.004 0.000 0.218 33 G C 1.676 176.576 174.900 -0.000 0.000 1.164 33 G CA 1.358 46.476 45.100 0.030 0.000 0.768 33 G HN 0.398 nan 8.290 nan 0.000 0.560 34 A N 0.645 123.445 122.820 -0.034 0.000 1.873 34 A HA 0.021 4.343 4.320 0.004 0.000 0.215 34 A C 2.315 179.803 177.584 -0.160 0.000 1.186 34 A CA 1.952 53.936 52.037 -0.087 0.000 0.616 34 A CB -0.360 18.572 19.000 -0.113 0.000 0.823 34 A HN 0.376 nan 8.150 nan 0.000 0.442 35 K N -0.211 120.081 120.400 -0.180 0.000 2.097 35 K HA -0.072 4.251 4.320 0.004 0.000 0.206 35 K C 2.314 178.902 176.600 -0.020 0.000 1.049 35 K CA 0.969 57.136 56.287 -0.201 0.000 0.933 35 K CB -0.354 32.131 32.500 -0.024 0.000 0.717 35 K HN 0.458 nan 8.250 nan 0.000 0.442 36 A N 1.851 124.671 122.820 0.000 0.000 1.842 36 A HA -0.209 4.113 4.320 0.004 0.000 0.217 36 A C 2.440 180.032 177.584 0.014 0.000 1.206 36 A CA 2.239 54.291 52.037 0.024 0.000 0.630 36 A CB -1.121 17.892 19.000 0.023 0.000 0.839 36 A HN 0.341 nan 8.150 nan 0.000 0.447 37 A N -0.693 122.119 122.820 -0.013 0.000 1.986 37 A HA -0.101 4.222 4.320 0.004 0.000 0.220 37 A C 2.191 179.770 177.584 -0.009 0.000 1.171 37 A CA 1.713 53.735 52.037 -0.025 0.000 0.640 37 A CB -0.668 18.301 19.000 -0.052 0.000 0.811 37 A HN 0.516 nan 8.150 nan 0.000 0.451 38 L N -0.763 120.454 121.223 -0.010 0.000 2.056 38 L HA -0.153 4.189 4.340 0.004 0.000 0.207 38 L C 2.048 178.988 176.870 0.117 0.000 1.078 38 L CA 1.352 56.214 54.840 0.036 0.000 0.749 38 L CB -0.641 41.399 42.059 -0.031 0.000 0.901 38 L HN 0.331 nan 8.230 nan 0.000 0.433 39 D N -0.072 120.411 120.400 0.137 0.000 2.117 39 D HA -0.221 4.421 4.640 0.004 0.000 0.198 39 D C 1.970 178.312 176.300 0.071 0.000 0.982 39 D CA 1.159 55.239 54.000 0.133 0.000 0.828 39 D CB -0.023 40.856 40.800 0.132 0.000 0.967 39 D HN 0.385 nan 8.370 nan 0.000 0.464 40 E N 0.657 120.885 120.200 0.046 0.000 2.153 40 E HA -0.133 4.219 4.350 0.004 0.000 0.194 40 E C 1.726 178.338 176.600 0.020 0.000 0.988 40 E CA 0.974 57.389 56.400 0.024 0.000 0.811 40 E CB 0.066 29.771 29.700 0.008 0.000 0.746 40 E HN 0.157 nan 8.360 nan 0.000 0.466 41 A N 0.202 123.038 122.820 0.026 0.000 2.169 41 A HA 0.236 4.559 4.320 0.004 0.000 0.212 41 A C 1.569 179.173 177.584 0.033 0.000 1.153 41 A CA 0.794 52.844 52.037 0.021 0.000 0.756 41 A CB -0.325 18.686 19.000 0.019 0.000 0.813 41 A HN 0.436 nan 8.150 nan 0.000 0.471 42 G N -1.290 107.539 108.800 0.048 0.000 2.289 42 G HA2 0.192 4.154 3.960 0.004 0.000 0.280 42 G HA3 0.192 4.154 3.960 0.004 0.000 0.280 42 G C 0.063 174.998 174.900 0.059 0.000 1.089 42 G CA 0.390 45.519 45.100 0.047 0.000 0.939 42 G HN 1.610 nan 8.290 nan 0.000 0.499 43 A N 0.258 123.138 122.820 0.101 0.000 2.343 43 A HA 0.948 5.270 4.320 0.004 0.000 0.316 43 A C 0.590 178.295 177.584 0.201 0.000 1.104 43 A CA 0.432 52.545 52.037 0.127 0.000 0.768 43 A CB 1.045 20.118 19.000 0.122 0.000 1.213 43 A HN 1.639 nan 8.150 nan 0.000 0.456 44 T N -0.160 114.489 114.554 0.158 0.000 2.813 44 T HA 0.583 4.935 4.350 0.004 0.000 0.297 44 T C -0.309 174.645 174.700 0.425 0.000 1.036 44 T CA 0.283 62.465 62.100 0.136 0.000 1.044 44 T CB 0.310 69.179 68.868 0.002 0.000 0.993 44 T HN 1.608 nan 8.240 nan 0.000 0.535 45 Y N -2.496 118.014 120.300 0.350 0.000 2.638 45 Y HA 0.623 5.174 4.550 0.003 0.000 0.334 45 Y C -1.659 174.398 175.900 0.262 0.000 1.182 45 Y CA -1.543 56.692 58.100 0.225 0.000 1.102 45 Y CB 0.455 38.963 38.460 0.079 0.000 1.343 45 Y HN 0.566 nan 8.280 nan 0.000 0.463 46 D N 0.832 121.479 120.400 0.411 0.000 2.506 46 D HA 0.761 5.403 4.640 0.004 0.000 0.254 46 D C -1.130 175.347 176.300 0.295 0.000 1.089 46 D CA -0.539 53.667 54.000 0.343 0.000 1.050 46 D CB 2.572 43.595 40.800 0.372 0.000 1.221 46 D HN 0.470 nan 8.370 nan 0.000 0.589 47 V N 0.730 120.771 119.914 0.211 0.000 2.697 47 V HA 0.310 4.432 4.120 0.004 0.000 0.300 47 V C -0.244 175.913 176.094 0.104 0.000 1.115 47 V CA -0.873 61.514 62.300 0.145 0.000 0.912 47 V CB 1.780 33.698 31.823 0.159 0.000 1.024 47 V HN 0.466 nan 8.190 nan 0.000 0.431 48 V N 1.486 121.442 119.914 0.071 0.000 2.919 48 V HA 0.915 5.037 4.120 0.004 0.000 0.316 48 V C -0.140 175.984 176.094 0.050 0.000 1.077 48 V CA -0.429 61.910 62.300 0.065 0.000 0.977 48 V CB 2.135 33.996 31.823 0.063 0.000 1.039 48 V HN 0.760 nan 8.190 nan 0.000 0.441 49 T N 2.587 117.172 114.554 0.052 0.000 2.863 49 T HA 0.758 5.111 4.350 0.004 0.000 0.285 49 T C -0.343 174.383 174.700 0.044 0.000 1.009 49 T CA -0.366 61.761 62.100 0.045 0.000 0.989 49 T CB 1.531 70.427 68.868 0.047 0.000 1.004 49 T HN 1.401 nan 8.240 nan 0.000 0.455 50 V N 1.099 121.034 119.914 0.035 0.000 3.001 50 V HA 0.651 4.773 4.120 0.004 0.000 0.314 50 V C -1.980 174.137 176.094 0.039 0.000 1.099 50 V CA -2.363 59.956 62.300 0.032 0.000 0.989 50 V CB 1.867 33.692 31.823 0.004 0.000 1.040 50 V HN 0.549 nan 8.190 nan 0.000 0.434 51 P HA 0.076 nan 4.420 nan 0.000 0.216 51 P C 0.648 177.975 177.300 0.045 0.000 1.150 51 P CA 2.038 65.165 63.100 0.046 0.000 0.837 51 P CB 0.222 31.941 31.700 0.032 0.000 0.786 52 G N -2.525 106.289 108.800 0.023 0.000 2.660 52 G HA2 0.456 4.418 3.960 0.004 0.000 0.290 52 G HA3 0.456 4.418 3.960 0.004 0.000 0.290 52 G C 0.658 175.557 174.900 -0.000 0.000 1.432 52 G CA 0.008 45.118 45.100 0.017 0.000 0.807 52 G HN 0.047 nan 8.290 nan 0.000 0.485 53 A N -0.255 122.566 122.820 0.001 0.000 1.917 53 A HA -0.044 4.278 4.320 0.004 0.000 0.219 53 A C 2.357 179.914 177.584 -0.045 0.000 1.182 53 A CA 1.841 53.866 52.037 -0.019 0.000 0.633 53 A CB -0.660 18.331 19.000 -0.015 0.000 0.819 53 A HN 0.640 nan 8.150 nan 0.000 0.448 54 L N -1.053 120.143 121.223 -0.044 0.000 2.261 54 L HA -0.182 4.160 4.340 0.004 0.000 0.216 54 L C 2.043 178.866 176.870 -0.079 0.000 1.114 54 L CA 1.259 56.062 54.840 -0.062 0.000 0.777 54 L CB -0.351 41.676 42.059 -0.054 0.000 0.910 54 L HN 0.357 nan 8.230 nan 0.000 0.440 55 E N -0.525 119.631 120.200 -0.073 0.000 2.478 55 E HA 0.012 4.364 4.350 0.004 0.000 0.194 55 E C 2.028 178.535 176.600 -0.155 0.000 1.045 55 E CA 0.179 56.516 56.400 -0.104 0.000 0.868 55 E CB 0.079 29.743 29.700 -0.059 0.000 0.885 55 E HN 0.396 nan 8.360 nan 0.000 0.505 56 I N 1.316 121.811 120.570 -0.125 0.000 2.127 56 I HA -0.214 3.958 4.170 0.004 0.000 0.241 56 I C -0.778 175.213 176.117 -0.210 0.000 1.075 56 I CA 1.253 62.469 61.300 -0.140 0.000 1.334 56 I CB -1.271 36.669 38.000 -0.099 0.000 1.040 56 I HN 0.115 nan 8.210 nan 0.000 0.405 57 P HA -0.191 nan 4.420 nan 0.000 0.214 57 P C 1.540 178.642 177.300 -0.330 0.000 1.163 57 P CA 1.997 64.954 63.100 -0.238 0.000 0.883 57 P CB -0.049 31.544 31.700 -0.179 0.000 0.788 58 A N -1.021 121.570 122.820 -0.382 0.000 1.940 58 A HA -0.207 4.115 4.320 0.004 0.000 0.219 58 A C 2.230 179.168 177.584 -1.076 0.000 1.176 58 A CA 2.516 54.175 52.037 -0.630 0.000 0.631 58 A CB -1.963 16.683 19.000 -0.590 0.000 0.814 58 A HN 0.169 nan 8.150 nan 0.000 0.446 59 T N 0.554 114.634 114.554 -0.790 0.000 2.652 59 T HA -0.156 4.196 4.350 0.004 0.000 0.267 59 T C 1.803 176.283 174.700 -0.367 0.000 1.039 59 T CA 1.625 63.370 62.100 -0.590 0.000 1.153 59 T CB -0.481 68.237 68.868 -0.251 0.000 0.863 59 T HN 0.442 nan 8.240 nan 0.000 0.428 60 I N 1.168 121.516 120.570 -0.370 0.000 2.194 60 I HA -0.222 3.950 4.170 0.004 0.000 0.246 60 I C 2.811 178.713 176.117 -0.358 0.000 1.093 60 I CA 1.270 62.292 61.300 -0.464 0.000 1.355 60 I CB -0.501 37.100 38.000 -0.665 0.000 1.046 60 I HN 0.275 nan 8.210 nan 0.000 0.413 61 S N 0.642 116.151 115.700 -0.319 0.000 2.382 61 S HA -0.159 4.313 4.470 0.004 0.000 0.228 61 S C 2.043 176.686 174.600 0.072 0.000 1.027 61 S CA 1.321 59.428 58.200 -0.155 0.000 0.991 61 S CB -0.404 62.694 63.200 -0.170 0.000 0.823 61 S HN 0.407 nan 8.310 nan 0.000 0.469 62 F N 1.388 121.307 119.950 -0.053 0.000 2.113 62 F HA -0.047 4.479 4.527 -0.001 0.000 0.297 62 F C 2.885 178.700 175.800 0.025 0.000 1.103 62 F CA 0.451 58.445 58.000 -0.010 0.000 1.248 62 F CB -0.543 38.454 39.000 -0.006 0.000 0.999 62 F HN 0.333 nan 8.300 nan 0.000 0.475 63 A N 0.752 123.708 122.820 0.226 0.000 1.908 63 A HA -0.160 4.162 4.320 0.004 0.000 0.218 63 A C 2.151 179.885 177.584 0.250 0.000 1.181 63 A CA 1.316 53.489 52.037 0.226 0.000 0.627 63 A CB -1.067 18.032 19.000 0.165 0.000 0.818 63 A HN 0.381 nan 8.150 nan 0.000 0.445 64 L N -0.752 120.573 121.223 0.171 0.000 2.046 64 L HA -0.206 4.136 4.340 0.004 0.000 0.208 64 L C 2.154 179.110 176.870 0.143 0.000 1.077 64 L CA 1.707 56.647 54.840 0.167 0.000 0.747 64 L CB -0.813 41.288 42.059 0.070 0.000 0.896 64 L HN 0.295 nan 8.230 nan 0.000 0.432 65 D N 0.199 120.677 120.400 0.129 0.000 2.117 65 D HA -0.132 4.510 4.640 0.004 0.000 0.197 65 D C 2.149 178.510 176.300 0.102 0.000 0.987 65 D CA 1.392 55.456 54.000 0.106 0.000 0.829 65 D CB -0.308 40.556 40.800 0.107 0.000 0.961 65 D HN 0.304 nan 8.370 nan 0.000 0.460 66 G N 0.587 109.464 108.800 0.129 0.000 2.421 66 G HA2 -0.204 3.759 3.960 0.004 0.000 0.216 66 G HA3 -0.204 3.759 3.960 0.004 0.000 0.216 66 G C 1.689 176.661 174.900 0.121 0.000 1.171 66 G CA 1.031 46.202 45.100 0.118 0.000 0.775 66 G HN 0.371 nan 8.290 nan 0.000 0.543 67 A N 0.577 123.494 122.820 0.162 0.000 2.024 67 A HA -0.067 4.256 4.320 0.004 0.000 0.220 67 A C 1.986 179.630 177.584 0.100 0.000 1.164 67 A CA 2.124 54.248 52.037 0.144 0.000 0.643 67 A CB -0.371 18.749 19.000 0.201 0.000 0.806 67 A HN 0.317 nan 8.150 nan 0.000 0.451 68 D N -0.517 119.939 120.400 0.094 0.000 2.355 68 D HA 0.003 4.645 4.640 0.004 0.000 0.218 68 D C 0.577 176.909 176.300 0.053 0.000 1.004 68 D CA 0.455 54.497 54.000 0.069 0.000 0.880 68 D CB 0.007 40.846 40.800 0.066 0.000 0.911 68 D HN 0.325 nan 8.370 nan 0.000 0.528 69 N N -0.719 118.015 118.700 0.055 0.000 2.275 69 N HA 0.209 4.951 4.740 0.004 0.000 0.236 69 N C 0.955 176.488 175.510 0.038 0.000 1.154 69 N CA 0.460 53.535 53.050 0.041 0.000 0.866 69 N CB 1.303 39.812 38.487 0.037 0.000 1.093 69 N HN 0.141 nan 8.380 nan 0.000 0.515 70 G N -0.524 108.300 108.800 0.041 0.000 2.195 70 G HA2 -0.239 3.724 3.960 0.004 0.000 0.246 70 G HA3 -0.239 3.724 3.960 0.004 0.000 0.246 70 G C 0.654 175.576 174.900 0.035 0.000 0.984 70 G CA -0.002 45.118 45.100 0.032 0.000 0.633 70 G HN 0.590 nan 8.290 nan 0.000 0.525 71 G N -0.330 108.502 108.800 0.055 0.000 2.583 71 G HA2 0.457 4.420 3.960 0.004 0.000 0.275 71 G HA3 0.457 4.420 3.960 0.004 0.000 0.275 71 G C 0.510 175.440 174.900 0.050 0.000 1.342 71 G CA 0.644 45.783 45.100 0.065 0.000 1.030 71 G HN 0.785 nan 8.290 nan 0.000 0.520 72 T N 0.353 114.933 114.554 0.044 0.000 2.871 72 T HA 0.165 4.518 4.350 0.004 0.000 0.296 72 T C 0.361 175.011 174.700 -0.083 0.000 0.998 72 T CA 0.566 62.608 62.100 -0.096 0.000 1.162 72 T CB 0.918 69.629 68.868 -0.261 0.000 0.947 72 T HN 0.498 nan 8.240 nan 0.000 0.536 73 E N 3.492 123.631 120.200 -0.103 0.000 2.026 73 E HA 0.211 4.563 4.350 0.004 0.000 0.253 73 E C -0.926 175.639 176.600 -0.058 0.000 1.056 73 E CA -0.503 55.895 56.400 -0.003 0.000 0.927 73 E CB -0.388 29.320 29.700 0.014 0.000 1.172 73 E HN 0.499 nan 8.360 nan 0.000 0.445 74 Y N 1.572 121.863 120.300 -0.016 0.000 2.683 74 Y HA -0.032 4.519 4.550 0.002 0.000 0.340 74 Y C 1.421 177.188 175.900 -0.222 0.000 1.245 74 Y CA 0.454 58.425 58.100 -0.214 0.000 1.485 74 Y CB 0.689 38.821 38.460 -0.547 0.000 1.328 74 Y HN 0.462 nan 8.280 nan 0.000 0.603 75 D N 0.818 121.169 120.400 -0.082 0.000 2.301 75 D HA 0.157 4.799 4.640 0.004 0.000 0.206 75 D C 0.818 177.047 176.300 -0.118 0.000 0.979 75 D CA 0.910 54.878 54.000 -0.054 0.000 0.874 75 D CB 0.581 41.376 40.800 -0.009 0.000 0.968 75 D HN 0.715 nan 8.370 nan 0.000 0.510 76 G N -0.422 108.184 108.800 -0.323 0.000 2.608 76 G HA2 0.499 4.461 3.960 0.004 0.000 0.291 76 G HA3 0.499 4.461 3.960 0.004 0.000 0.291 76 G C -1.844 172.642 174.900 -0.690 0.000 1.425 76 G CA -0.781 44.132 45.100 -0.312 0.000 0.787 76 G HN -0.055 nan 8.290 nan 0.000 0.484 77 F N -0.871 119.065 119.950 -0.023 0.000 2.588 77 F HA 0.687 5.217 4.527 0.004 0.000 0.310 77 F C -0.140 175.623 175.800 -0.062 0.000 1.082 77 F CA -1.039 56.917 58.000 -0.074 0.000 0.929 77 F CB 2.715 41.653 39.000 -0.104 0.000 1.254 77 F HN 0.309 nan 8.300 nan 0.000 0.455 78 V N 1.872 121.844 119.914 0.096 0.000 2.487 78 V HA 0.795 4.917 4.120 0.004 0.000 0.298 78 V C -0.508 175.598 176.094 0.019 0.000 1.028 78 V CA -0.963 61.356 62.300 0.031 0.000 0.860 78 V CB 1.517 33.323 31.823 -0.029 0.000 0.991 78 V HN 0.923 nan 8.190 nan 0.000 0.427 79 A N 6.549 129.373 122.820 0.007 0.000 2.258 79 A HA 0.878 5.200 4.320 0.004 0.000 0.316 79 A C -0.782 176.790 177.584 -0.021 0.000 1.279 79 A CA -0.380 51.648 52.037 -0.015 0.000 0.876 79 A CB 0.400 19.382 19.000 -0.030 0.000 1.170 79 A HN 0.801 nan 8.150 nan 0.000 0.520 80 L N 2.385 123.595 121.223 -0.021 0.000 2.362 80 L HA 0.891 5.234 4.340 0.004 0.000 0.271 80 L C 0.455 177.316 176.870 -0.015 0.000 1.002 80 L CA -0.505 54.321 54.840 -0.022 0.000 0.818 80 L CB 2.424 44.469 42.059 -0.023 0.000 1.298 80 L HN 0.914 nan 8.230 nan 0.000 0.420 81 G N 0.501 109.289 108.800 -0.020 0.000 2.387 81 G HA2 0.503 4.465 3.960 0.004 0.000 0.294 81 G HA3 0.503 4.465 3.960 0.004 0.000 0.294 81 G C -1.615 173.272 174.900 -0.021 0.000 1.509 81 G CA -0.401 44.699 45.100 0.000 0.000 0.806 81 G HN 0.330 nan 8.290 nan 0.000 0.546 82 T N 0.196 114.754 114.554 0.007 0.000 2.879 82 T HA 0.593 4.945 4.350 0.004 0.000 0.290 82 T C -0.723 173.985 174.700 0.014 0.000 0.993 82 T CA -0.422 61.644 62.100 -0.057 0.000 0.975 82 T CB 1.755 70.508 68.868 -0.193 0.000 0.981 82 T HN 0.693 nan 8.240 nan 0.000 0.439 83 V N 5.010 124.920 119.914 -0.006 0.000 2.407 83 V HA 0.535 4.657 4.120 0.004 0.000 0.291 83 V C -0.367 175.742 176.094 0.025 0.000 1.018 83 V CA -0.799 61.549 62.300 0.080 0.000 0.842 83 V CB 1.261 33.130 31.823 0.077 0.000 0.996 83 V HN 0.797 nan 8.190 nan 0.000 0.426 84 I N 4.243 124.841 120.570 0.047 0.000 2.404 84 I HA 0.520 4.692 4.170 0.004 0.000 0.293 84 I C 0.506 176.456 176.117 -0.278 0.000 0.992 84 I CA -0.662 60.579 61.300 -0.099 0.000 1.149 84 I CB 1.632 39.559 38.000 -0.123 0.000 1.315 84 I HN 0.532 nan 8.210 nan 0.000 0.446 85 R N 4.974 125.313 120.500 -0.267 0.000 2.429 85 R HA 0.262 4.604 4.340 0.004 0.000 0.302 85 R C 0.535 176.545 176.300 -0.483 0.000 1.268 85 R CA -0.012 55.860 56.100 -0.379 0.000 1.090 85 R CB 0.151 30.343 30.300 -0.181 0.000 1.102 85 R HN 0.953 nan 8.270 nan 0.000 0.522 86 G N 2.350 110.601 108.800 -0.915 0.000 3.078 86 G HA2 -0.090 3.872 3.960 0.004 0.000 0.163 86 G HA3 -0.090 3.872 3.960 0.004 0.000 0.163 86 G C 0.330 175.069 174.900 -0.268 0.000 1.894 86 G CA 0.044 44.820 45.100 -0.541 0.000 0.951 86 G HN 0.663 nan 8.290 nan 0.000 0.446 87 E N -1.145 118.978 120.200 -0.128 0.000 2.514 87 E HA 0.154 4.506 4.350 0.004 0.000 0.215 87 E C 0.194 176.888 176.600 0.157 0.000 0.946 87 E CA -0.040 56.375 56.400 0.025 0.000 1.038 87 E CB 0.973 30.698 29.700 0.042 0.000 1.069 87 E HN 0.240 nan 8.360 nan 0.000 0.503 88 T N -0.123 114.608 114.554 0.295 0.000 2.902 88 T HA 0.132 4.484 4.350 0.004 0.000 0.280 88 T C 0.063 175.103 174.700 0.566 0.000 0.992 88 T CA -0.349 62.019 62.100 0.447 0.000 1.015 88 T CB 0.734 69.902 68.868 0.500 0.000 1.044 88 T HN 0.012 nan 8.240 nan 0.000 0.520 89 Y N 0.236 120.681 120.300 0.242 0.000 2.546 89 Y HA 0.044 4.596 4.550 0.003 0.000 0.287 89 Y C 1.788 177.767 175.900 0.131 0.000 1.158 89 Y CA 0.499 58.705 58.100 0.177 0.000 1.307 89 Y CB -0.068 38.438 38.460 0.077 0.000 1.036 89 Y HN 0.635 nan 8.280 nan 0.000 0.532 90 H N 0.011 119.110 119.070 0.047 0.000 2.983 90 H HA 0.087 4.645 4.556 0.004 0.000 0.222 90 H C -0.516 174.351 175.328 -0.767 0.000 1.828 90 H CA 0.506 56.361 56.048 -0.320 0.000 1.309 90 H CB -0.814 28.696 29.762 -0.420 0.000 1.644 90 H HN 0.296 nan 8.280 nan 0.000 0.561 91 F N -1.521 118.425 119.950 -0.006 0.000 2.072 91 F HA 0.024 4.553 4.527 0.004 0.000 0.284 91 F C 1.993 177.733 175.800 -0.101 0.000 0.941 91 F CA -0.448 57.537 58.000 -0.026 0.000 1.151 91 F CB 0.244 39.232 39.000 -0.021 0.000 1.308 91 F HN 0.158 nan 8.300 nan 0.000 0.677 92 D N 1.391 121.815 120.400 0.041 0.000 2.178 92 D HA -0.085 4.557 4.640 0.004 0.000 0.201 92 D C 2.223 178.470 176.300 -0.088 0.000 0.980 92 D CA 1.514 55.473 54.000 -0.068 0.000 0.842 92 D CB 0.026 40.717 40.800 -0.181 0.000 0.948 92 D HN 0.281 nan 8.370 nan 0.000 0.472 93 I N 0.510 121.008 120.570 -0.119 0.000 2.286 93 I HA -0.201 3.971 4.170 0.004 0.000 0.245 93 I C 2.468 178.503 176.117 -0.137 0.000 1.104 93 I CA 0.473 61.691 61.300 -0.136 0.000 1.397 93 I CB -0.194 37.692 38.000 -0.189 0.000 1.072 93 I HN -0.132 nan 8.210 nan 0.000 0.417 94 V N 0.127 119.947 119.914 -0.157 0.000 2.255 94 V HA -0.324 3.799 4.120 0.004 0.000 0.247 94 V C 2.631 178.684 176.094 -0.068 0.000 1.051 94 V CA 2.318 64.550 62.300 -0.115 0.000 1.018 94 V CB -0.837 30.936 31.823 -0.082 0.000 0.641 94 V HN 0.464 nan 8.190 nan 0.000 0.445 95 S N 0.218 115.891 115.700 -0.045 0.000 2.359 95 S HA -0.264 4.208 4.470 0.004 0.000 0.224 95 S C 1.811 176.378 174.600 -0.055 0.000 1.035 95 S CA 2.420 60.594 58.200 -0.042 0.000 1.018 95 S CB -0.640 62.539 63.200 -0.034 0.000 0.876 95 S HN 0.772 nan 8.310 nan 0.000 0.448 96 N N 0.372 119.036 118.700 -0.061 0.000 2.039 96 N HA -0.095 4.647 4.740 0.004 0.000 0.193 96 N C 1.714 177.187 175.510 -0.061 0.000 1.044 96 N CA 1.367 54.381 53.050 -0.060 0.000 0.847 96 N CB -0.263 38.188 38.487 -0.060 0.000 1.030 96 N HN 0.368 nan 8.380 nan 0.000 0.422 97 E N 0.973 121.132 120.200 -0.068 0.000 2.160 97 E HA -0.149 4.203 4.350 0.004 0.000 0.195 97 E C 2.258 178.817 176.600 -0.069 0.000 0.991 97 E CA 1.047 57.406 56.400 -0.069 0.000 0.810 97 E CB -0.472 29.181 29.700 -0.078 0.000 0.742 97 E HN 0.426 nan 8.360 nan 0.000 0.466 98 S N 0.436 116.095 115.700 -0.069 0.000 2.355 98 S HA -0.167 4.305 4.470 0.004 0.000 0.222 98 S C 2.417 176.977 174.600 -0.066 0.000 1.031 98 S CA 1.190 59.349 58.200 -0.069 0.000 0.993 98 S CB -0.882 62.281 63.200 -0.061 0.000 0.859 98 S HN 0.431 nan 8.310 nan 0.000 0.453 99 C N 2.297 121.561 119.300 -0.060 0.000 2.413 99 C HA 0.013 4.475 4.460 0.004 0.000 0.277 99 C C 2.979 177.936 174.990 -0.055 0.000 1.265 99 C CA 1.372 60.357 59.018 -0.056 0.000 1.752 99 C CB -1.545 26.163 27.740 -0.053 0.000 1.998 99 C HN 0.706 nan 8.230 nan 0.000 0.489 100 R N 0.507 120.973 120.500 -0.055 0.000 2.062 100 R HA -0.063 4.279 4.340 0.004 0.000 0.231 100 R C 2.445 178.710 176.300 -0.058 0.000 1.136 100 R CA 1.827 57.895 56.100 -0.053 0.000 0.948 100 R CB -0.702 29.568 30.300 -0.051 0.000 0.845 100 R HN 0.569 nan 8.270 nan 0.000 0.430 101 A N 1.447 124.227 122.820 -0.067 0.000 1.877 101 A HA -0.146 4.176 4.320 0.004 0.000 0.216 101 A C 2.332 179.865 177.584 -0.086 0.000 1.186 101 A CA 1.239 53.230 52.037 -0.077 0.000 0.620 101 A CB -0.675 18.273 19.000 -0.088 0.000 0.822 101 A HN 0.348 nan 8.150 nan 0.000 0.443 102 L N -0.669 120.503 121.223 -0.086 0.000 2.012 102 L HA -0.207 4.135 4.340 0.004 0.000 0.210 102 L C 2.867 179.693 176.870 -0.073 0.000 1.073 102 L CA 2.001 56.788 54.840 -0.090 0.000 0.748 102 L CB -1.002 41.011 42.059 -0.076 0.000 0.891 102 L HN 0.401 nan 8.230 nan 0.000 0.431 103 T N -1.122 113.398 114.554 -0.058 0.000 2.684 103 T HA -0.211 4.141 4.350 0.004 0.000 0.267 103 T C 1.401 176.072 174.700 -0.048 0.000 1.036 103 T CA 1.743 63.815 62.100 -0.046 0.000 1.148 103 T CB -0.312 68.532 68.868 -0.040 0.000 0.863 103 T HN 0.315 nan 8.240 nan 0.000 0.436 104 D N 0.624 120.992 120.400 -0.053 0.000 2.117 104 D HA -0.033 4.609 4.640 0.004 0.000 0.197 104 D C 1.928 178.193 176.300 -0.057 0.000 0.987 104 D CA 0.405 54.374 54.000 -0.051 0.000 0.829 104 D CB -0.379 40.391 40.800 -0.051 0.000 0.961 104 D HN 0.110 nan 8.370 nan 0.000 0.460 105 L N 0.731 121.908 121.223 -0.076 0.000 2.042 105 L HA -0.191 4.152 4.340 0.004 0.000 0.210 105 L C 2.156 178.978 176.870 -0.080 0.000 1.076 105 L CA 2.084 56.867 54.840 -0.094 0.000 0.749 105 L CB -1.077 40.897 42.059 -0.140 0.000 0.893 105 L HN 0.116 nan 8.230 nan 0.000 0.432 106 S N -1.777 113.883 115.700 -0.066 0.000 2.382 106 S HA -0.155 4.317 4.470 0.004 0.000 0.228 106 S C 1.855 176.440 174.600 -0.024 0.000 1.027 106 S CA 1.525 59.703 58.200 -0.036 0.000 0.991 106 S CB -1.091 62.096 63.200 -0.022 0.000 0.823 106 S HN 0.273 nan 8.310 nan 0.000 0.469 107 V N 1.850 121.745 119.914 -0.032 0.000 2.346 107 V HA -0.015 4.107 4.120 0.004 0.000 0.244 107 V C 2.842 178.919 176.094 -0.028 0.000 1.037 107 V CA 1.893 64.175 62.300 -0.030 0.000 1.029 107 V CB -0.923 30.880 31.823 -0.034 0.000 0.663 107 V HN 0.557 nan 8.190 nan 0.000 0.454 108 E N 0.859 121.040 120.200 -0.032 0.000 2.058 108 E HA -0.225 4.127 4.350 0.004 0.000 0.194 108 E C 1.914 178.502 176.600 -0.019 0.000 0.997 108 E CA 1.601 57.985 56.400 -0.028 0.000 0.801 108 E CB -0.117 29.562 29.700 -0.035 0.000 0.746 108 E HN 0.504 nan 8.360 nan 0.000 0.450 109 E N 0.002 120.189 120.200 -0.023 0.000 2.479 109 E HA 0.127 4.479 4.350 0.004 0.000 0.193 109 E C -0.257 176.354 176.600 0.018 0.000 1.049 109 E CA 0.391 56.787 56.400 -0.006 0.000 0.870 109 E CB 0.334 30.018 29.700 -0.026 0.000 0.944 109 E HN 0.115 nan 8.360 nan 0.000 0.492 110 S N 0.777 116.483 115.700 0.010 0.000 3.524 110 S HA -0.200 4.272 4.470 0.004 0.000 0.377 110 S C 0.410 175.045 174.600 0.057 0.000 0.949 110 S CA 0.789 59.002 58.200 0.022 0.000 1.264 110 S CB -2.203 61.010 63.200 0.021 0.000 0.918 110 S HN 0.483 nan 8.310 nan 0.000 0.517 111 I N -2.911 117.700 120.570 0.068 0.000 2.846 111 I HA 0.930 5.103 4.170 0.004 0.000 0.307 111 I C 0.004 176.204 176.117 0.138 0.000 1.053 111 I CA -1.617 59.765 61.300 0.138 0.000 1.050 111 I CB 2.086 40.212 38.000 0.210 0.000 1.239 111 I HN 0.145 nan 8.210 nan 0.000 0.439 112 A N 5.449 128.377 122.820 0.180 0.000 2.362 112 A HA 0.754 5.077 4.320 0.004 0.000 0.276 112 A C -0.445 177.261 177.584 0.204 0.000 1.153 112 A CA -0.259 51.865 52.037 0.146 0.000 0.813 112 A CB -0.041 19.023 19.000 0.107 0.000 1.081 112 A HN 0.664 nan 8.150 nan 0.000 0.507 113 I N 2.698 123.348 120.570 0.133 0.000 2.500 113 I HA 0.339 4.511 4.170 0.004 0.000 0.286 113 I C 0.609 176.769 176.117 0.071 0.000 1.063 113 I CA -0.473 60.903 61.300 0.126 0.000 1.062 113 I CB 2.173 40.209 38.000 0.060 0.000 1.223 113 I HN 0.737 nan 8.210 nan 0.000 0.435 114 G N 4.025 112.866 108.800 0.067 0.000 2.333 114 G HA2 0.125 4.087 3.960 0.004 0.000 0.290 114 G HA3 0.125 4.087 3.960 0.004 0.000 0.290 114 G C -0.296 174.620 174.900 0.026 0.000 1.150 114 G CA -0.283 44.843 45.100 0.042 0.000 0.895 114 G HN 0.576 nan 8.290 nan 0.000 0.444 115 N N 2.018 120.728 118.700 0.017 0.000 2.469 115 N HA 0.238 4.981 4.740 0.004 0.000 0.239 115 N C 0.833 176.338 175.510 -0.010 0.000 1.053 115 N CA -0.299 52.749 53.050 -0.004 0.000 0.937 115 N CB 1.256 39.734 38.487 -0.015 0.000 1.163 115 N HN 0.437 nan 8.380 nan 0.000 0.509 116 G N 3.413 112.204 108.800 -0.015 0.000 3.805 116 G HA2 0.213 4.175 3.960 0.004 0.000 0.290 116 G HA3 0.213 4.175 3.960 0.004 0.000 0.290 116 G C 0.415 175.289 174.900 -0.044 0.000 1.077 116 G CA -0.274 44.812 45.100 -0.023 0.000 0.852 116 G HN 0.590 nan 8.290 nan 0.000 0.531 117 I N 2.455 122.994 120.570 -0.051 0.000 2.260 117 I HA 0.172 4.344 4.170 0.004 0.000 0.297 117 I C 0.073 176.141 176.117 -0.082 0.000 1.143 117 I CA -0.193 61.073 61.300 -0.057 0.000 1.271 117 I CB 0.678 38.648 38.000 -0.050 0.000 1.461 117 I HN -0.070 nan 8.210 nan 0.000 0.530 118 L N 6.164 127.327 121.223 -0.100 0.000 2.367 118 L HA 0.233 4.575 4.340 0.004 0.000 0.275 118 L C 0.343 177.134 176.870 -0.131 0.000 1.129 118 L CA 0.002 54.753 54.840 -0.149 0.000 0.839 118 L CB 0.380 42.339 42.059 -0.167 0.000 1.133 118 L HN 0.471 nan 8.230 nan 0.000 0.453 119 T N 3.167 117.630 114.554 -0.153 0.000 2.947 119 T HA 0.385 4.737 4.350 0.004 0.000 0.337 119 T C -0.037 174.588 174.700 -0.126 0.000 1.139 119 T CA -0.476 61.556 62.100 -0.112 0.000 0.992 119 T CB 0.751 69.562 68.868 -0.095 0.000 1.043 119 T HN 0.412 nan 8.240 nan 0.000 0.498 120 V N 1.152 121.004 119.914 -0.104 0.000 2.630 120 V HA 0.639 4.761 4.120 0.004 0.000 0.305 120 V C 1.227 177.279 176.094 -0.070 0.000 1.046 120 V CA -0.795 61.463 62.300 -0.071 0.000 0.934 120 V CB 1.969 33.765 31.823 -0.046 0.000 1.003 120 V HN 0.501 nan 8.190 nan 0.000 0.451 121 E N 3.796 123.968 120.200 -0.048 0.000 2.016 121 E HA -0.022 4.330 4.350 0.004 0.000 0.190 121 E C 0.789 177.346 176.600 -0.072 0.000 0.985 121 E CA 1.932 58.295 56.400 -0.061 0.000 0.802 121 E CB -0.053 29.624 29.700 -0.039 0.000 0.762 121 E HN 1.053 nan 8.360 nan 0.000 0.448 122 N N -1.311 117.364 118.700 -0.041 0.000 2.592 122 N HA 0.113 4.856 4.740 0.004 0.000 0.292 122 N C 0.546 176.044 175.510 -0.019 0.000 1.260 122 N CA -0.346 52.685 53.050 -0.031 0.000 0.910 122 N CB 0.245 38.727 38.487 -0.008 0.000 1.257 122 N HN -0.002 nan 8.380 nan 0.000 0.569 123 E N -0.743 119.465 120.200 0.014 0.000 2.204 123 E HA -0.242 4.110 4.350 0.004 0.000 0.194 123 E C 1.187 177.864 176.600 0.128 0.000 0.989 123 E CA 0.782 57.212 56.400 0.050 0.000 0.824 123 E CB 0.076 29.848 29.700 0.120 0.000 0.756 123 E HN 0.728 nan 8.360 nan 0.000 0.477 124 E N 0.192 120.455 120.200 0.106 0.000 2.007 124 E HA -0.252 4.100 4.350 0.004 0.000 0.194 124 E C 2.040 178.707 176.600 0.111 0.000 0.999 124 E CA 1.230 57.703 56.400 0.122 0.000 0.811 124 E CB -0.010 29.723 29.700 0.055 0.000 0.762 124 E HN 0.203 nan 8.360 nan 0.000 0.450 125 Q N -0.078 119.754 119.800 0.053 0.000 2.376 125 Q HA -0.177 4.165 4.340 0.004 0.000 0.211 125 Q C 1.934 177.989 176.000 0.093 0.000 0.986 125 Q CA 1.186 57.018 55.803 0.047 0.000 0.886 125 Q CB -0.392 28.402 28.738 0.095 0.000 0.927 125 Q HN 0.420 nan 8.270 nan 0.000 0.457 126 A N -0.553 122.281 122.820 0.023 0.000 1.902 126 A HA -0.161 4.161 4.320 0.004 0.000 0.217 126 A C 1.794 179.278 177.584 -0.168 0.000 1.181 126 A CA 1.154 53.117 52.037 -0.123 0.000 0.623 126 A CB -0.867 17.955 19.000 -0.296 0.000 0.818 126 A HN 0.453 nan 8.150 nan 0.000 0.443 127 W N -0.373 120.907 121.300 -0.034 0.000 2.453 127 W HA 0.001 4.664 4.660 0.005 0.000 0.289 127 W C 2.242 178.733 176.519 -0.047 0.000 1.215 127 W CA 0.989 58.317 57.345 -0.028 0.000 1.297 127 W CB -0.473 28.971 29.460 -0.027 0.000 1.113 127 W HN 0.100 nan 8.180 nan 0.000 0.551 128 V N 0.073 120.056 119.914 0.116 0.000 2.282 128 V HA -0.378 3.744 4.120 0.004 0.000 0.249 128 V C 2.156 178.169 176.094 -0.135 0.000 1.057 128 V CA 2.095 64.356 62.300 -0.065 0.000 1.032 128 V CB -1.118 30.566 31.823 -0.231 0.000 0.645 128 V HN 0.292 nan 8.190 nan 0.000 0.447 129 H N -0.466 118.601 119.070 -0.004 0.000 2.470 129 H HA 0.185 4.743 4.556 0.004 0.000 0.289 129 H C 2.265 177.565 175.328 -0.047 0.000 1.033 129 H CA 1.249 57.267 56.048 -0.050 0.000 1.331 129 H CB -0.172 29.535 29.762 -0.091 0.000 1.414 129 H HN 0.486 nan 8.280 nan 0.000 0.545 130 A N 2.103 124.947 122.820 0.040 0.000 1.821 130 A HA -0.098 4.224 4.320 0.004 0.000 0.215 130 A C 1.292 178.906 177.584 0.051 0.000 1.214 130 A CA 0.252 52.264 52.037 -0.041 0.000 0.608 130 A CB -0.498 18.340 19.000 -0.270 0.000 0.862 130 A HN 0.265 nan 8.150 nan 0.000 0.448 131 R N -0.134 120.452 120.500 0.143 0.000 2.644 131 R HA -0.027 4.315 4.340 0.004 0.000 0.265 131 R C 1.379 177.749 176.300 0.116 0.000 0.985 131 R CA 0.716 56.913 56.100 0.163 0.000 1.097 131 R CB 0.154 30.570 30.300 0.193 0.000 0.931 131 R HN 0.725 nan 8.270 nan 0.000 0.419 132 R N 1.316 121.879 120.500 0.105 0.000 2.246 132 R HA -0.064 4.278 4.340 0.004 0.000 0.199 132 R C 0.413 176.769 176.300 0.094 0.000 0.984 132 R CA 0.949 57.109 56.100 0.100 0.000 1.015 132 R CB 0.182 30.528 30.300 0.077 0.000 0.930 132 R HN 0.569 nan 8.270 nan 0.000 0.475 133 E N 1.342 121.592 120.200 0.083 0.000 2.076 133 E HA -0.091 4.261 4.350 0.004 0.000 0.190 133 E C 1.070 177.710 176.600 0.067 0.000 0.979 133 E CA 1.248 57.688 56.400 0.066 0.000 0.807 133 E CB -0.086 29.647 29.700 0.055 0.000 0.761 133 E HN 0.336 nan 8.360 nan 0.000 0.454 134 D N 0.191 120.632 120.400 0.068 0.000 2.101 134 D HA -0.017 4.625 4.640 0.004 0.000 0.286 134 D C 1.619 177.956 176.300 0.062 0.000 1.145 134 D CA 0.440 54.468 54.000 0.046 0.000 0.883 134 D CB 0.285 41.099 40.800 0.024 0.000 0.935 134 D HN -0.160 nan 8.370 nan 0.000 0.313 135 K N 0.233 120.651 120.400 0.031 0.000 2.062 135 K HA -0.122 4.200 4.320 0.004 0.000 0.205 135 K C 0.415 177.104 176.600 0.148 0.000 1.051 135 K CA 0.805 57.115 56.287 0.039 0.000 0.941 135 K CB -0.373 32.125 32.500 -0.003 0.000 0.719 135 K HN 0.348 nan 8.250 nan 0.000 0.440 136 D N 0.461 120.954 120.400 0.156 0.000 2.746 136 D HA -0.125 4.518 4.640 0.004 0.000 0.236 136 D C 0.622 177.095 176.300 0.288 0.000 1.129 136 D CA 0.363 54.494 54.000 0.219 0.000 0.691 136 D CB -0.548 40.414 40.800 0.271 0.000 1.077 136 D HN -0.022 nan 8.370 nan 0.000 0.432 137 K N -0.613 119.865 120.400 0.130 0.000 2.211 137 K HA -0.027 4.295 4.320 0.004 0.000 0.204 137 K C 2.102 178.772 176.600 0.118 0.000 1.047 137 K CA 1.301 57.621 56.287 0.055 0.000 0.935 137 K CB -0.537 31.939 32.500 -0.039 0.000 0.728 137 K HN 0.474 nan 8.250 nan 0.000 0.452 138 G N 0.393 109.250 108.800 0.095 0.000 2.448 138 G HA2 -0.138 3.824 3.960 0.004 0.000 0.218 138 G HA3 -0.138 3.824 3.960 0.004 0.000 0.218 138 G C 1.630 176.580 174.900 0.082 0.000 1.135 138 G CA 0.859 45.993 45.100 0.057 0.000 0.784 138 G HN 0.405 nan 8.290 nan 0.000 0.543 139 G N 0.714 109.602 108.800 0.145 0.000 2.414 139 G HA2 -0.080 3.883 3.960 0.004 0.000 0.215 139 G HA3 -0.080 3.883 3.960 0.004 0.000 0.215 139 G C 1.528 176.479 174.900 0.084 0.000 1.188 139 G CA 0.631 45.785 45.100 0.089 0.000 0.783 139 G HN 0.281 nan 8.290 nan 0.000 0.537 140 F N 2.069 122.017 119.950 -0.004 0.000 2.120 140 F HA -0.060 4.469 4.527 0.003 0.000 0.300 140 F C 3.091 178.885 175.800 -0.010 0.000 1.095 140 F CA 0.914 58.912 58.000 -0.003 0.000 1.249 140 F CB -0.714 38.287 39.000 0.001 0.000 0.995 140 F HN 0.246 nan 8.300 nan 0.000 0.480 141 A N 0.074 123.003 122.820 0.183 0.000 1.892 141 A HA -0.177 4.145 4.320 0.004 0.000 0.218 141 A C 2.462 180.070 177.584 0.041 0.000 1.188 141 A CA 2.278 54.364 52.037 0.083 0.000 0.631 141 A CB -1.385 17.641 19.000 0.043 0.000 0.822 141 A HN 0.342 nan 8.150 nan 0.000 0.447 142 A N -0.406 122.423 122.820 0.015 0.000 1.873 142 A HA -0.135 4.187 4.320 0.004 0.000 0.215 142 A C 2.229 179.805 177.584 -0.013 0.000 1.186 142 A CA 1.572 53.597 52.037 -0.020 0.000 0.616 142 A CB -0.464 18.505 19.000 -0.052 0.000 0.823 142 A HN 0.556 nan 8.150 nan 0.000 0.442 143 R N -0.270 120.215 120.500 -0.025 0.000 2.083 143 R HA -0.091 4.251 4.340 0.004 0.000 0.237 143 R C 2.492 178.790 176.300 -0.002 0.000 1.137 143 R CA 1.342 57.419 56.100 -0.038 0.000 0.951 143 R CB -0.588 29.648 30.300 -0.107 0.000 0.851 143 R HN 0.505 nan 8.270 nan 0.000 0.434 144 A N 1.445 124.281 122.820 0.028 0.000 1.873 144 A HA -0.218 4.104 4.320 0.004 0.000 0.218 144 A C 2.423 180.030 177.584 0.038 0.000 1.193 144 A CA 1.982 54.047 52.037 0.047 0.000 0.629 144 A CB -1.002 18.039 19.000 0.068 0.000 0.826 144 A HN 0.429 nan 8.150 nan 0.000 0.447 145 A N -0.294 122.546 122.820 0.033 0.000 1.859 145 A HA -0.145 4.177 4.320 0.004 0.000 0.217 145 A C 2.224 179.826 177.584 0.029 0.000 1.198 145 A CA 1.750 53.808 52.037 0.035 0.000 0.629 145 A CB -0.821 18.192 19.000 0.021 0.000 0.830 145 A HN 0.502 nan 8.150 nan 0.000 0.446 146 L N -0.805 120.428 121.223 0.016 0.000 2.042 146 L HA -0.192 4.150 4.340 0.004 0.000 0.210 146 L C 2.846 179.729 176.870 0.021 0.000 1.076 146 L CA 1.833 56.682 54.840 0.015 0.000 0.749 146 L CB -1.058 41.005 42.059 0.006 0.000 0.893 146 L HN 0.405 nan 8.230 nan 0.000 0.432 147 T N -0.432 114.134 114.554 0.021 0.000 2.684 147 T HA -0.216 4.136 4.350 0.004 0.000 0.267 147 T C 1.963 176.690 174.700 0.044 0.000 1.036 147 T CA 1.384 63.500 62.100 0.027 0.000 1.148 147 T CB -0.130 68.755 68.868 0.028 0.000 0.863 147 T HN 0.137 nan 8.240 nan 0.000 0.436 148 M N 0.457 120.088 119.600 0.051 0.000 2.159 148 M HA 0.086 4.569 4.480 0.004 0.000 0.263 148 M C 2.346 178.690 176.300 0.073 0.000 1.063 148 M CA 1.167 56.508 55.300 0.068 0.000 1.110 148 M CB -1.190 31.451 32.600 0.067 0.000 1.374 148 M HN 0.281 nan 8.290 nan 0.000 0.411 149 I N -0.274 120.330 120.570 0.057 0.000 2.286 149 I HA -0.214 3.958 4.170 0.004 0.000 0.248 149 I C 2.509 178.657 176.117 0.051 0.000 1.115 149 I CA 1.301 62.633 61.300 0.052 0.000 1.392 149 I CB -0.923 37.096 38.000 0.032 0.000 1.065 149 I HN 0.322 nan 8.210 nan 0.000 0.418 150 G N 1.257 110.081 108.800 0.041 0.000 2.459 150 G HA2 -0.222 3.740 3.960 0.004 0.000 0.217 150 G HA3 -0.222 3.740 3.960 0.004 0.000 0.217 150 G C 1.683 176.605 174.900 0.036 0.000 1.183 150 G CA 0.621 45.737 45.100 0.027 0.000 0.776 150 G HN 0.269 nan 8.290 nan 0.000 0.552 151 L N -0.271 120.999 121.223 0.077 0.000 2.017 151 L HA -0.033 4.310 4.340 0.004 0.000 0.208 151 L C 2.926 179.933 176.870 0.229 0.000 1.073 151 L CA 1.354 56.284 54.840 0.149 0.000 0.745 151 L CB -0.439 41.762 42.059 0.237 0.000 0.894 151 L HN 0.187 nan 8.230 nan 0.000 0.432 152 R N 0.626 121.233 120.500 0.178 0.000 2.103 152 R HA -0.211 4.131 4.340 0.004 0.000 0.242 152 R C 2.295 178.679 176.300 0.139 0.000 1.142 152 R CA 1.674 57.876 56.100 0.170 0.000 0.960 152 R CB -0.006 30.364 30.300 0.117 0.000 0.858 152 R HN 0.301 nan 8.270 nan 0.000 0.439 153 K N 0.167 120.616 120.400 0.082 0.000 2.001 153 K HA -0.160 4.162 4.320 0.004 0.000 0.208 153 K C 2.122 178.729 176.600 0.011 0.000 1.048 153 K CA 1.508 57.821 56.287 0.044 0.000 0.932 153 K CB -0.186 32.326 32.500 0.020 0.000 0.715 153 K HN 0.088 nan 8.250 nan 0.000 0.437 154 K N 0.688 121.061 120.400 -0.046 0.000 2.052 154 K HA -0.196 4.126 4.320 0.004 0.000 0.215 154 K C 1.729 178.179 176.600 -0.250 0.000 1.053 154 K CA 1.884 58.054 56.287 -0.194 0.000 0.934 154 K CB -0.217 32.083 32.500 -0.332 0.000 0.717 154 K HN 0.041 nan 8.250 nan 0.000 0.450 155 F N 0.268 120.226 119.950 0.014 0.000 2.802 155 F HA 0.125 4.655 4.527 0.005 0.000 0.300 155 F C 1.364 177.172 175.800 0.014 0.000 1.168 155 F CA 0.664 58.672 58.000 0.014 0.000 1.433 155 F CB 0.099 39.108 39.000 0.015 0.000 1.115 155 F HN 0.352 nan 8.300 nan 0.000 0.582 156 G N 1.062 109.940 108.800 0.129 0.000 2.341 156 G HA2 -0.196 3.766 3.960 0.004 0.000 0.292 156 G HA3 -0.196 3.766 3.960 0.004 0.000 0.292 156 G C 0.532 175.497 174.900 0.107 0.000 1.021 156 G CA -0.017 45.137 45.100 0.091 0.000 0.905 156 G HN 0.663 nan 8.290 nan 0.000 0.508 157 A N 0.000 122.901 122.820 0.134 0.000 2.254 157 A HA 0.000 4.322 4.320 0.004 0.000 0.244 157 A CA 0.000 52.098 52.037 0.102 0.000 0.836 157 A CB 0.000 19.060 19.000 0.100 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486