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 3eee_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGTIVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNIKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VHLQLTKMIK GATPARLIAK PVAKDAIEME YVSKRKMYDY FLGLIEGSSK DATA SEQUENCE FFKEEISVEE VERGEKDGFS RLKVRIKFKN PVFEYKKN 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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.359 55.300 0.099 0.000 0.988 1 M CB 0.000 32.696 32.600 0.159 0.000 1.302 2 K N 1.680 122.097 120.400 0.028 0.000 2.412 2 K HA 0.442 4.743 4.320 -0.032 0.000 0.281 2 K C 1.014 177.606 176.600 -0.015 0.000 1.027 2 K CA 1.030 57.327 56.287 0.018 0.000 0.989 2 K CB 0.602 33.127 32.500 0.041 0.000 0.935 2 K HN 0.839 nan 8.250 nan 0.000 0.475 3 G N 2.533 111.334 108.800 0.002 0.000 2.442 3 G HA2 -0.248 3.693 3.960 -0.032 0.000 0.219 3 G HA3 -0.248 3.693 3.960 -0.032 0.000 0.219 3 G C 1.108 176.018 174.900 0.017 0.000 1.141 3 G CA 1.304 46.402 45.100 -0.004 0.000 0.763 3 G HN 0.765 nan 8.290 nan 0.000 0.554 4 T N 1.290 115.880 114.554 0.061 0.000 2.652 4 T HA -0.181 4.150 4.350 -0.032 0.000 0.267 4 T C 2.291 177.113 174.700 0.203 0.000 1.039 4 T CA 1.211 63.414 62.100 0.171 0.000 1.153 4 T CB -0.198 68.808 68.868 0.229 0.000 0.863 4 T HN 0.177 nan 8.240 nan 0.000 0.428 5 I N 1.231 121.833 120.570 0.055 0.000 2.226 5 I HA -0.115 4.036 4.170 -0.032 0.000 0.245 5 I C 2.308 178.000 176.117 -0.708 0.000 1.100 5 I CA 0.982 62.149 61.300 -0.222 0.000 1.374 5 I CB -0.392 37.449 38.000 -0.266 0.000 1.057 5 I HN 0.036 nan 8.210 nan 0.000 0.413 6 V N 0.992 120.578 119.914 -0.548 0.000 2.407 6 V HA -0.216 3.885 4.120 -0.032 0.000 0.248 6 V C 2.578 178.691 176.094 0.033 0.000 1.055 6 V CA 1.885 64.007 62.300 -0.297 0.000 1.049 6 V CB -1.794 30.045 31.823 0.027 0.000 0.662 6 V HN 0.609 nan 8.190 nan 0.000 0.455 7 G N 0.365 109.193 108.800 0.047 0.000 2.440 7 G HA2 -0.312 3.629 3.960 -0.032 0.000 0.218 7 G HA3 -0.312 3.629 3.960 -0.032 0.000 0.218 7 G C 1.811 176.797 174.900 0.144 0.000 1.154 7 G CA 1.753 46.930 45.100 0.129 0.000 0.767 7 G HN 0.578 nan 8.290 nan 0.000 0.552 8 T N -2.570 112.043 114.554 0.098 0.000 2.821 8 T HA -0.156 4.175 4.350 -0.032 0.000 0.267 8 T C 2.023 176.837 174.700 0.191 0.000 1.046 8 T CA 1.284 63.419 62.100 0.058 0.000 1.139 8 T CB -0.366 68.402 68.868 -0.167 0.000 0.871 8 T HN 0.318 nan 8.240 nan 0.000 0.454 9 W N 1.472 122.847 121.300 0.124 0.000 2.338 9 W HA 0.095 4.735 4.660 -0.033 0.000 0.304 9 W C 2.260 178.804 176.519 0.042 0.000 1.212 9 W CA -0.456 56.972 57.345 0.139 0.000 1.264 9 W CB -1.046 28.578 29.460 0.273 0.000 1.142 9 W HN 0.252 nan 8.180 nan 0.000 0.512 10 I N 0.228 120.971 120.570 0.288 0.000 2.252 10 I HA -0.211 3.940 4.170 -0.032 0.000 0.245 10 I C 2.221 178.385 176.117 0.077 0.000 1.102 10 I CA 1.300 62.684 61.300 0.140 0.000 1.385 10 I CB -1.596 36.506 38.000 0.170 0.000 1.064 10 I HN -0.103 nan 8.210 nan 0.000 0.414 11 K N 0.929 121.383 120.400 0.091 0.000 2.103 11 K HA -0.131 4.170 4.320 -0.032 0.000 0.207 11 K C 2.108 178.713 176.600 0.009 0.000 1.048 11 K CA 1.658 57.974 56.287 0.048 0.000 0.930 11 K CB -0.489 32.046 32.500 0.058 0.000 0.716 11 K HN 0.204 nan 8.250 nan 0.000 0.444 12 T N 0.857 115.426 114.554 0.024 0.000 2.777 12 T HA -0.038 4.293 4.350 -0.032 0.000 0.266 12 T C 1.601 176.243 174.700 -0.098 0.000 1.040 12 T CA 1.196 63.282 62.100 -0.023 0.000 1.141 12 T CB -0.141 68.751 68.868 0.040 0.000 0.868 12 T HN 0.121 nan 8.240 nan 0.000 0.444 13 L N 0.445 121.623 121.223 -0.075 0.000 2.187 13 L HA -0.099 4.222 4.340 -0.032 0.000 0.213 13 L C 2.789 179.604 176.870 -0.092 0.000 1.100 13 L CA 1.319 56.094 54.840 -0.109 0.000 0.765 13 L CB -0.422 41.542 42.059 -0.157 0.000 0.904 13 L HN 0.203 nan 8.230 nan 0.000 0.437 14 R N -0.437 120.022 120.500 -0.067 0.000 2.093 14 R HA -0.092 4.229 4.340 -0.032 0.000 0.224 14 R C 1.634 177.880 176.300 -0.090 0.000 1.101 14 R CA 1.003 57.073 56.100 -0.051 0.000 0.979 14 R CB -0.173 30.115 30.300 -0.019 0.000 0.877 14 R HN 0.296 nan 8.270 nan 0.000 0.441 15 D N 0.501 120.832 120.400 -0.115 0.000 2.312 15 D HA -0.060 4.561 4.640 -0.032 0.000 0.211 15 D C 1.708 177.880 176.300 -0.213 0.000 0.964 15 D CA 0.892 54.815 54.000 -0.128 0.000 0.877 15 D CB 0.261 40.999 40.800 -0.105 0.000 0.924 15 D HN 0.203 nan 8.370 nan 0.000 0.515 16 L N -1.273 119.722 121.223 -0.381 0.000 2.269 16 L HA -0.011 4.309 4.340 -0.032 0.000 0.200 16 L C 0.992 177.456 176.870 -0.677 0.000 1.069 16 L CA 0.540 54.954 54.840 -0.711 0.000 0.804 16 L CB 0.224 41.487 42.059 -1.326 0.000 0.987 16 L HN -0.025 nan 8.230 nan 0.000 0.468 17 Y N -0.486 119.774 120.300 -0.067 0.000 2.527 17 Y HA 0.534 5.065 4.550 -0.032 0.000 0.247 17 Y C 0.926 176.790 175.900 -0.059 0.000 1.138 17 Y CA -0.356 57.703 58.100 -0.068 0.000 1.228 17 Y CB 0.149 38.552 38.460 -0.095 0.000 1.252 17 Y HN 0.075 nan 8.280 nan 0.000 0.531 18 G N 1.092 109.906 108.800 0.022 0.000 2.716 18 G HA2 -0.271 3.670 3.960 -0.032 0.000 0.686 18 G HA3 -0.271 3.670 3.960 -0.032 0.000 0.686 18 G C 0.368 175.274 174.900 0.010 0.000 1.337 18 G CA -0.217 44.888 45.100 0.009 0.000 0.829 18 G HN 0.237 nan 8.290 nan 0.000 0.599 19 N N 0.547 119.247 118.700 0.000 0.000 2.272 19 N HA -0.112 4.609 4.740 -0.032 0.000 0.185 19 N C 1.486 176.995 175.510 -0.002 0.000 1.014 19 N CA 1.635 54.685 53.050 0.000 0.000 0.870 19 N CB -0.128 38.360 38.487 0.002 0.000 0.975 19 N HN 0.623 nan 8.380 nan 0.000 0.433 20 D N 0.960 121.359 120.400 -0.001 0.000 2.087 20 D HA -0.097 4.524 4.640 -0.032 0.000 0.192 20 D C 2.190 178.480 176.300 -0.018 0.000 0.993 20 D CA 0.806 54.802 54.000 -0.008 0.000 0.828 20 D CB -0.384 40.413 40.800 -0.006 0.000 0.968 20 D HN 0.008 nan 8.370 nan 0.000 0.448 21 V N 0.576 120.481 119.914 -0.015 0.000 2.343 21 V HA -0.198 3.903 4.120 -0.032 0.000 0.247 21 V C 2.630 178.690 176.094 -0.058 0.000 1.051 21 V CA 1.108 63.384 62.300 -0.040 0.000 1.036 21 V CB -0.609 31.192 31.823 -0.037 0.000 0.654 21 V HN 0.060 nan 8.190 nan 0.000 0.451 22 V N 0.268 120.158 119.914 -0.039 0.000 2.407 22 V HA -0.246 3.855 4.120 -0.032 0.000 0.248 22 V C 2.273 178.334 176.094 -0.055 0.000 1.055 22 V CA 2.108 64.373 62.300 -0.057 0.000 1.049 22 V CB -0.776 31.030 31.823 -0.029 0.000 0.662 22 V HN 0.513 nan 8.190 nan 0.000 0.455 23 D N 0.492 120.873 120.400 -0.032 0.000 2.084 23 D HA -0.146 4.475 4.640 -0.032 0.000 0.196 23 D C 2.210 178.487 176.300 -0.040 0.000 0.985 23 D CA 1.589 55.576 54.000 -0.021 0.000 0.826 23 D CB -0.264 40.533 40.800 -0.006 0.000 0.978 23 D HN 0.622 nan 8.370 nan 0.000 0.456 24 E N 0.415 120.586 120.200 -0.047 0.000 2.204 24 E HA -0.035 4.296 4.350 -0.032 0.000 0.194 24 E C 2.036 178.583 176.600 -0.088 0.000 0.989 24 E CA 0.693 57.060 56.400 -0.056 0.000 0.824 24 E CB -0.178 29.493 29.700 -0.049 0.000 0.756 24 E HN -0.004 nan 8.360 nan 0.000 0.477 25 S N 0.577 116.211 115.700 -0.109 0.000 2.399 25 S HA -0.079 4.372 4.470 -0.032 0.000 0.231 25 S C 1.616 176.088 174.600 -0.212 0.000 1.022 25 S CA 0.702 58.810 58.200 -0.153 0.000 0.983 25 S CB -0.074 63.022 63.200 -0.173 0.000 0.803 25 S HN 0.091 nan 8.310 nan 0.000 0.480 26 L N 1.592 122.697 121.223 -0.196 0.000 2.072 26 L HA 0.078 4.399 4.340 -0.032 0.000 0.205 26 L C 2.102 178.826 176.870 -0.243 0.000 1.079 26 L CA 1.622 56.295 54.840 -0.279 0.000 0.752 26 L CB -0.830 41.173 42.059 -0.094 0.000 0.906 26 L HN 0.169 nan 8.230 nan 0.000 0.436 27 K N -0.878 119.456 120.400 -0.110 0.000 2.147 27 K HA -0.097 4.204 4.320 -0.032 0.000 0.205 27 K C 2.072 178.618 176.600 -0.090 0.000 1.049 27 K CA 1.330 57.581 56.287 -0.060 0.000 0.936 27 K CB -0.243 32.241 32.500 -0.027 0.000 0.722 27 K HN 0.156 nan 8.250 nan 0.000 0.446 28 S N 0.706 116.332 115.700 -0.123 0.000 2.440 28 S HA -0.096 4.355 4.470 -0.032 0.000 0.238 28 S C 1.792 176.311 174.600 -0.134 0.000 1.010 28 S CA 1.414 59.547 58.200 -0.112 0.000 0.972 28 S CB -0.086 63.045 63.200 -0.115 0.000 0.774 28 S HN 0.351 nan 8.310 nan 0.000 0.501 29 V N -3.048 116.723 119.914 -0.238 0.000 3.528 29 V HA 0.718 4.819 4.120 -0.032 0.000 0.294 29 V C 1.149 177.155 176.094 -0.146 0.000 1.404 29 V CA 0.533 62.678 62.300 -0.260 0.000 1.065 29 V CB -0.198 31.322 31.823 -0.505 0.000 0.904 29 V HN 0.421 nan 8.190 nan 0.000 0.435 30 G N -0.903 107.855 108.800 -0.070 0.000 2.339 30 G HA2 -0.216 3.725 3.960 -0.032 0.000 0.209 30 G HA3 -0.216 3.725 3.960 -0.032 0.000 0.209 30 G C -0.174 174.883 174.900 0.262 0.000 1.015 30 G CA -0.144 45.031 45.100 0.125 0.000 0.635 30 G HN 0.473 nan 8.290 nan 0.000 0.499 31 W N 2.158 123.473 121.300 0.025 0.000 2.123 31 W HA 0.632 5.273 4.660 -0.033 0.000 0.351 31 W C 0.695 177.225 176.519 0.019 0.000 1.292 31 W CA -1.228 56.132 57.345 0.025 0.000 1.263 31 W CB -0.029 29.450 29.460 0.032 0.000 1.165 31 W HN 0.054 nan 8.180 nan 0.000 0.590 32 E N 1.717 122.071 120.200 0.256 0.000 2.338 32 E HA 0.045 4.376 4.350 -0.032 0.000 0.272 32 E C -1.315 175.377 176.600 0.153 0.000 1.029 32 E CA -1.376 55.114 56.400 0.150 0.000 0.872 32 E CB 0.994 30.753 29.700 0.099 0.000 1.015 32 E HN 0.001 nan 8.360 nan 0.000 0.417 33 P HA -0.157 nan 4.420 nan 0.000 0.222 33 P C 0.023 177.374 177.300 0.085 0.000 1.142 33 P CA 1.189 64.338 63.100 0.081 0.000 0.788 33 P CB 0.192 31.920 31.700 0.046 0.000 0.767 34 D N -2.892 117.557 120.400 0.082 0.000 2.501 34 D HA 0.024 4.645 4.640 -0.032 0.000 0.224 34 D C 0.444 176.788 176.300 0.072 0.000 1.202 34 D CA -0.522 53.518 54.000 0.068 0.000 0.829 34 D CB -0.698 40.129 40.800 0.045 0.000 1.023 34 D HN -0.028 nan 8.370 nan 0.000 0.499 35 R N 1.503 122.065 120.500 0.103 0.000 2.486 35 R HA 0.117 4.438 4.340 -0.032 0.000 0.303 35 R C -0.298 176.033 176.300 0.052 0.000 0.958 35 R CA -0.101 56.044 56.100 0.074 0.000 1.077 35 R CB 0.440 30.802 30.300 0.102 0.000 0.921 35 R HN 0.070 nan 8.270 nan 0.000 0.406 36 V N 4.999 124.921 119.914 0.014 0.000 2.334 36 V HA 0.338 4.439 4.120 -0.032 0.000 0.267 36 V C 0.538 176.620 176.094 -0.020 0.000 1.040 36 V CA -0.771 61.535 62.300 0.009 0.000 0.866 36 V CB 0.702 32.528 31.823 0.005 0.000 1.019 36 V HN 0.598 nan 8.190 nan 0.000 0.468 37 I N 5.954 126.517 120.570 -0.011 0.000 2.436 37 I HA 0.222 4.373 4.170 -0.032 0.000 0.289 37 I C 1.233 177.337 176.117 -0.022 0.000 1.083 37 I CA 0.291 61.568 61.300 -0.038 0.000 1.372 37 I CB 1.205 39.195 38.000 -0.018 0.000 1.408 37 I HN 0.890 nan 8.210 nan 0.000 0.516 38 T N 4.420 118.951 114.554 -0.038 0.000 2.899 38 T HA 0.288 4.619 4.350 -0.032 0.000 0.284 38 T C -1.448 173.235 174.700 -0.027 0.000 1.004 38 T CA -1.798 60.282 62.100 -0.034 0.000 1.043 38 T CB 1.422 70.267 68.868 -0.039 0.000 1.013 38 T HN 0.401 nan 8.240 nan 0.000 0.518 39 P HA 0.015 nan 4.420 nan 0.000 0.228 39 P C 1.219 178.512 177.300 -0.012 0.000 1.151 39 P CA 0.601 63.688 63.100 -0.022 0.000 0.770 39 P CB 0.041 31.712 31.700 -0.049 0.000 0.786 40 L N -0.981 120.230 121.223 -0.020 0.000 2.591 40 L HA 0.102 4.423 4.340 -0.032 0.000 0.228 40 L C 1.186 178.045 176.870 -0.018 0.000 1.133 40 L CA 0.274 55.104 54.840 -0.017 0.000 0.880 40 L CB -0.167 41.879 42.059 -0.021 0.000 1.033 40 L HN -0.037 nan 8.230 nan 0.000 0.450 41 E N -0.745 119.441 120.200 -0.024 0.000 2.232 41 E HA 0.309 4.640 4.350 -0.032 0.000 0.265 41 E C -0.918 175.671 176.600 -0.018 0.000 1.001 41 E CA -0.720 55.660 56.400 -0.034 0.000 0.870 41 E CB 1.376 31.038 29.700 -0.063 0.000 1.175 41 E HN -0.088 nan 8.360 nan 0.000 0.407 42 D N 0.797 121.185 120.400 -0.020 0.000 2.780 42 D HA 0.357 4.978 4.640 -0.032 0.000 0.242 42 D C -1.086 175.215 176.300 0.001 0.000 1.135 42 D CA -0.520 53.482 54.000 0.003 0.000 0.859 42 D CB 1.849 42.659 40.800 0.017 0.000 1.530 42 D HN 0.137 nan 8.370 nan 0.000 0.493 43 I N 1.689 122.281 120.570 0.037 0.000 2.392 43 I HA 0.089 4.240 4.170 -0.032 0.000 0.295 43 I C 0.465 176.664 176.117 0.137 0.000 0.985 43 I CA -0.601 60.746 61.300 0.079 0.000 1.221 43 I CB 1.060 39.156 38.000 0.159 0.000 1.366 43 I HN 0.160 nan 8.210 nan 0.000 0.467 44 D N 4.505 124.997 120.400 0.154 0.000 2.487 44 D HA -0.087 4.534 4.640 -0.032 0.000 0.243 44 D C 0.771 177.189 176.300 0.197 0.000 1.154 44 D CA 0.342 54.436 54.000 0.157 0.000 0.876 44 D CB 0.780 41.676 40.800 0.158 0.000 1.161 44 D HN 0.429 nan 8.370 nan 0.000 0.478 45 D N 2.741 123.234 120.400 0.154 0.000 2.116 45 D HA -0.208 4.413 4.640 -0.032 0.000 0.193 45 D C 1.307 177.706 176.300 0.164 0.000 0.998 45 D CA 1.295 55.391 54.000 0.160 0.000 0.836 45 D CB -0.171 40.688 40.800 0.099 0.000 0.951 45 D HN 0.642 nan 8.370 nan 0.000 0.449 46 D N 0.434 120.911 120.400 0.128 0.000 2.123 46 D HA -0.159 4.462 4.640 -0.032 0.000 0.196 46 D C 1.758 178.141 176.300 0.139 0.000 0.992 46 D CA 1.172 55.239 54.000 0.111 0.000 0.833 46 D CB 0.017 40.868 40.800 0.084 0.000 0.954 46 D HN 0.265 nan 8.370 nan 0.000 0.455 47 E N -0.401 119.910 120.200 0.185 0.000 2.070 47 E HA -0.172 4.159 4.350 -0.032 0.000 0.197 47 E C 2.367 179.076 176.600 0.182 0.000 1.004 47 E CA 1.265 57.783 56.400 0.197 0.000 0.805 47 E CB -0.052 29.888 29.700 0.401 0.000 0.744 47 E HN 0.215 nan 8.360 nan 0.000 0.451 48 V N 1.417 121.512 119.914 0.302 0.000 2.332 48 V HA -0.299 3.802 4.120 -0.032 0.000 0.248 48 V C 2.475 178.784 176.094 0.358 0.000 1.055 48 V CA 2.101 64.639 62.300 0.396 0.000 1.038 48 V CB -0.641 31.494 31.823 0.519 0.000 0.651 48 V HN 0.252 nan 8.190 nan 0.000 0.450 49 R N 0.207 120.855 120.500 0.247 0.000 2.082 49 R HA -0.216 4.105 4.340 -0.032 0.000 0.234 49 R C 2.561 178.960 176.300 0.166 0.000 1.136 49 R CA 2.047 58.267 56.100 0.201 0.000 0.935 49 R CB -0.286 30.088 30.300 0.123 0.000 0.842 49 R HN 0.352 nan 8.270 nan 0.000 0.430 50 R N 0.295 120.853 120.500 0.096 0.000 2.113 50 R HA -0.163 4.158 4.340 -0.032 0.000 0.244 50 R C 2.355 178.655 176.300 -0.000 0.000 1.142 50 R CA 2.326 58.444 56.100 0.031 0.000 0.953 50 R CB -0.512 29.784 30.300 -0.006 0.000 0.860 50 R HN 0.362 nan 8.270 nan 0.000 0.438 51 I N -0.607 119.956 120.570 -0.013 0.000 2.163 51 I HA -0.306 3.845 4.170 -0.032 0.000 0.243 51 I C 1.864 177.919 176.117 -0.103 0.000 1.085 51 I CA 1.471 62.709 61.300 -0.103 0.000 1.347 51 I CB -0.300 37.612 38.000 -0.148 0.000 1.044 51 I HN 0.111 nan 8.210 nan 0.000 0.408 52 F N 0.824 120.689 119.950 -0.142 0.000 2.134 52 F HA -0.207 4.302 4.527 -0.030 0.000 0.299 52 F C 2.638 178.338 175.800 -0.166 0.000 1.097 52 F CA 1.338 59.205 58.000 -0.222 0.000 1.264 52 F CB -0.503 38.306 39.000 -0.318 0.000 1.001 52 F HN 0.005 nan 8.300 nan 0.000 0.479 53 A N -0.270 122.602 122.820 0.086 0.000 1.908 53 A HA -0.285 4.016 4.320 -0.032 0.000 0.218 53 A C 2.084 179.640 177.584 -0.047 0.000 1.181 53 A CA 2.070 54.120 52.037 0.021 0.000 0.627 53 A CB -0.639 18.377 19.000 0.028 0.000 0.818 53 A HN 0.225 nan 8.150 nan 0.000 0.445 54 K N -0.324 120.032 120.400 -0.074 0.000 2.097 54 K HA -0.019 4.282 4.320 -0.032 0.000 0.205 54 K C 1.710 178.223 176.600 -0.146 0.000 1.050 54 K CA 1.523 57.748 56.287 -0.104 0.000 0.938 54 K CB -0.611 31.820 32.500 -0.114 0.000 0.718 54 K HN 0.218 nan 8.250 nan 0.000 0.442 55 V N 0.100 119.893 119.914 -0.201 0.000 2.358 55 V HA -0.222 3.879 4.120 -0.032 0.000 0.246 55 V C 2.317 178.237 176.094 -0.291 0.000 1.047 55 V CA 1.985 64.116 62.300 -0.281 0.000 1.035 55 V CB -0.636 30.949 31.823 -0.397 0.000 0.658 55 V HN 0.437 nan 8.190 nan 0.000 0.452 56 S N -0.510 115.059 115.700 -0.219 0.000 2.359 56 S HA -0.291 4.160 4.470 -0.032 0.000 0.222 56 S C 1.995 176.508 174.600 -0.146 0.000 1.038 56 S CA 2.252 60.349 58.200 -0.172 0.000 1.051 56 S CB -0.308 62.843 63.200 -0.083 0.000 0.944 56 S HN 0.707 nan 8.310 nan 0.000 0.433 57 E N 0.445 120.579 120.200 -0.110 0.000 2.049 57 E HA -0.197 4.134 4.350 -0.032 0.000 0.198 57 E C 2.311 178.849 176.600 -0.103 0.000 1.007 57 E CA 1.408 57.755 56.400 -0.088 0.000 0.809 57 E CB -0.177 29.480 29.700 -0.070 0.000 0.749 57 E HN 0.514 nan 8.360 nan 0.000 0.450 58 K N -0.195 120.130 120.400 -0.125 0.000 2.211 58 K HA -0.088 4.213 4.320 -0.032 0.000 0.203 58 K C 2.267 178.785 176.600 -0.137 0.000 1.050 58 K CA 1.609 57.825 56.287 -0.119 0.000 0.945 58 K CB -0.047 32.382 32.500 -0.119 0.000 0.732 58 K HN 0.254 nan 8.250 nan 0.000 0.451 59 T N -3.589 110.841 114.554 -0.207 0.000 3.037 59 T HA 0.153 4.484 4.350 -0.032 0.000 0.251 59 T C 1.466 176.071 174.700 -0.159 0.000 1.079 59 T CA 0.500 62.461 62.100 -0.231 0.000 1.067 59 T CB 0.441 69.015 68.868 -0.491 0.000 0.948 59 T HN 0.290 nan 8.240 nan 0.000 0.496 60 G N 1.727 110.445 108.800 -0.137 0.000 2.166 60 G HA2 -0.273 3.668 3.960 -0.032 0.000 0.260 60 G HA3 -0.273 3.668 3.960 -0.032 0.000 0.260 60 G C -0.049 174.801 174.900 -0.083 0.000 0.986 60 G CA 0.411 45.458 45.100 -0.089 0.000 0.683 60 G HN 0.667 nan 8.290 nan 0.000 0.527 61 K N 0.169 120.493 120.400 -0.127 0.000 2.118 61 K HA 0.322 4.623 4.320 -0.032 0.000 0.267 61 K C 0.359 176.919 176.600 -0.068 0.000 0.991 61 K CA -0.825 55.406 56.287 -0.092 0.000 0.916 61 K CB 0.680 33.105 32.500 -0.125 0.000 1.041 61 K HN 0.154 nan 8.250 nan 0.000 0.455 62 N N 1.675 120.365 118.700 -0.017 0.000 2.454 62 N HA -0.092 4.629 4.740 -0.032 0.000 0.260 62 N C 0.847 176.374 175.510 0.029 0.000 1.218 62 N CA 0.292 53.348 53.050 0.011 0.000 0.904 62 N CB 0.988 39.496 38.487 0.034 0.000 1.065 62 N HN 0.396 nan 8.380 nan 0.000 0.462 63 V N 3.881 123.821 119.914 0.042 0.000 2.469 63 V HA -0.251 3.850 4.120 -0.032 0.000 0.251 63 V C 1.504 177.701 176.094 0.173 0.000 1.064 63 V CA 1.841 64.190 62.300 0.081 0.000 1.066 63 V CB -0.566 31.324 31.823 0.111 0.000 0.667 63 V HN 0.674 nan 8.190 nan 0.000 0.461 64 N N 0.126 118.931 118.700 0.175 0.000 2.188 64 N HA -0.148 4.573 4.740 -0.032 0.000 0.184 64 N C 1.728 177.360 175.510 0.205 0.000 1.018 64 N CA 1.682 54.862 53.050 0.216 0.000 0.858 64 N CB -0.307 38.269 38.487 0.149 0.000 0.989 64 N HN 0.647 nan 8.380 nan 0.000 0.426 65 E N 0.636 120.921 120.200 0.141 0.000 2.110 65 E HA -0.065 4.266 4.350 -0.032 0.000 0.193 65 E C 1.979 178.671 176.600 0.153 0.000 0.988 65 E CA 0.567 57.044 56.400 0.129 0.000 0.804 65 E CB -0.070 29.684 29.700 0.089 0.000 0.745 65 E HN 0.347 nan 8.360 nan 0.000 0.458 66 I N -0.119 120.529 120.570 0.131 0.000 2.179 66 I HA -0.262 3.889 4.170 -0.032 0.000 0.242 66 I C 2.089 178.296 176.117 0.151 0.000 1.088 66 I CA 1.346 62.722 61.300 0.126 0.000 1.357 66 I CB -0.320 37.693 38.000 0.022 0.000 1.051 66 I HN 0.238 nan 8.210 nan 0.000 0.409 67 W N 0.743 122.131 121.300 0.147 0.000 2.363 67 W HA -0.231 4.412 4.660 -0.028 0.000 0.296 67 W C 2.844 179.446 176.519 0.139 0.000 1.212 67 W CA 0.615 57.992 57.345 0.054 0.000 1.260 67 W CB -0.191 29.224 29.460 -0.076 0.000 1.131 67 W HN 0.011 nan 8.180 nan 0.000 0.530 68 R N 0.921 121.636 120.500 0.358 0.000 2.083 68 R HA -0.173 4.148 4.340 -0.032 0.000 0.237 68 R C 2.012 178.432 176.300 0.200 0.000 1.137 68 R CA 1.790 58.036 56.100 0.243 0.000 0.951 68 R CB -0.808 29.597 30.300 0.176 0.000 0.851 68 R HN -0.022 nan 8.270 nan 0.000 0.434 69 E N -0.289 120.017 120.200 0.177 0.000 2.072 69 E HA -0.115 4.216 4.350 -0.032 0.000 0.191 69 E C 2.001 178.686 176.600 0.142 0.000 0.985 69 E CA 1.355 57.831 56.400 0.127 0.000 0.801 69 E CB -0.202 29.557 29.700 0.098 0.000 0.750 69 E HN 0.168 nan 8.360 nan 0.000 0.452 70 V N 0.793 120.824 119.914 0.195 0.000 2.282 70 V HA -0.275 3.826 4.120 -0.032 0.000 0.249 70 V C 2.441 178.752 176.094 0.362 0.000 1.057 70 V CA 2.116 64.559 62.300 0.239 0.000 1.032 70 V CB -1.197 30.739 31.823 0.189 0.000 0.645 70 V HN 0.352 nan 8.190 nan 0.000 0.447 71 G N -0.526 108.541 108.800 0.445 0.000 2.491 71 G HA2 -0.303 3.638 3.960 -0.032 0.000 0.218 71 G HA3 -0.303 3.638 3.960 -0.032 0.000 0.218 71 G C 1.718 176.701 174.900 0.137 0.000 1.180 71 G CA 1.100 46.346 45.100 0.243 0.000 0.774 71 G HN 0.421 nan 8.290 nan 0.000 0.562 72 R N -0.464 120.106 120.500 0.116 0.000 2.094 72 R HA -0.142 4.179 4.340 -0.032 0.000 0.239 72 R C 2.785 179.125 176.300 0.067 0.000 1.137 72 R CA 1.876 58.025 56.100 0.081 0.000 0.943 72 R CB -0.372 29.968 30.300 0.066 0.000 0.850 72 R HN 0.363 nan 8.270 nan 0.000 0.433 73 Q N 0.343 120.179 119.800 0.060 0.000 2.170 73 Q HA -0.123 4.198 4.340 -0.032 0.000 0.203 73 Q C 1.629 177.599 176.000 -0.050 0.000 0.976 73 Q CA 1.400 57.207 55.803 0.006 0.000 0.858 73 Q CB -0.072 28.666 28.738 0.001 0.000 0.907 73 Q HN 0.221 nan 8.270 nan 0.000 0.433 74 N N -0.209 118.479 118.700 -0.020 0.000 2.149 74 N HA -0.134 4.587 4.740 -0.032 0.000 0.188 74 N C 1.340 176.631 175.510 -0.365 0.000 1.019 74 N CA 0.948 53.848 53.050 -0.250 0.000 0.857 74 N CB -0.166 38.317 38.487 -0.006 0.000 0.997 74 N HN 0.271 nan 8.380 nan 0.000 0.426 75 I N 1.190 121.754 120.570 -0.009 0.000 2.194 75 I HA -0.265 3.886 4.170 -0.032 0.000 0.246 75 I C 2.217 178.229 176.117 -0.174 0.000 1.093 75 I CA 1.223 62.589 61.300 0.111 0.000 1.355 75 I CB -0.911 37.172 38.000 0.139 0.000 1.046 75 I HN 0.224 nan 8.210 nan 0.000 0.413 76 K N 0.487 120.778 120.400 -0.180 0.000 2.057 76 K HA -0.130 4.171 4.320 -0.032 0.000 0.206 76 K C 2.090 178.509 176.600 -0.302 0.000 1.050 76 K CA 1.685 57.851 56.287 -0.203 0.000 0.935 76 K CB 0.018 32.477 32.500 -0.069 0.000 0.715 76 K HN 0.226 nan 8.250 nan 0.000 0.439 77 T N 0.793 115.104 114.554 -0.404 0.000 2.720 77 T HA -0.140 4.191 4.350 -0.032 0.000 0.268 77 T C 1.416 175.702 174.700 -0.690 0.000 1.037 77 T CA 1.490 63.227 62.100 -0.604 0.000 1.144 77 T CB -0.302 68.066 68.868 -0.833 0.000 0.864 77 T HN 0.122 nan 8.240 nan 0.000 0.444 78 F N 2.061 121.795 119.950 -0.361 0.000 2.234 78 F HA -0.042 4.466 4.527 -0.031 0.000 0.299 78 F C 2.857 178.643 175.800 -0.023 0.000 1.087 78 F CA 0.732 58.705 58.000 -0.046 0.000 1.340 78 F CB -1.255 37.935 39.000 0.317 0.000 1.031 78 F HN 0.215 nan 8.300 nan 0.000 0.500 79 S N -0.355 115.054 115.700 -0.484 0.000 2.423 79 S HA -0.174 4.277 4.470 -0.032 0.000 0.231 79 S C 1.666 176.114 174.600 -0.253 0.000 1.014 79 S CA 1.301 58.886 58.200 -1.025 0.000 0.965 79 S CB -0.572 61.759 63.200 -1.448 0.000 0.785 79 S HN 0.529 nan 8.310 nan 0.000 0.495 80 E N -0.323 119.815 120.200 -0.103 0.000 2.170 80 E HA 0.013 4.344 4.350 -0.032 0.000 0.191 80 E C 1.499 178.218 176.600 0.198 0.000 0.981 80 E CA 0.671 57.101 56.400 0.050 0.000 0.830 80 E CB -0.109 29.627 29.700 0.061 0.000 0.775 80 E HN 0.605 nan 8.360 nan 0.000 0.470 81 W N -0.091 121.136 121.300 -0.122 0.000 2.443 81 W HA 0.065 4.706 4.660 -0.032 0.000 0.296 81 W C 0.482 176.653 176.519 -0.580 0.000 1.202 81 W CA 0.415 57.524 57.345 -0.394 0.000 1.312 81 W CB -0.088 29.102 29.460 -0.448 0.000 1.120 81 W HN -0.088 nan 8.180 nan 0.000 0.536 82 F N 0.594 120.809 119.950 0.441 0.000 2.646 82 F HA 0.293 4.802 4.527 -0.030 0.000 0.336 82 F C -1.504 174.497 175.800 0.336 0.000 1.437 82 F CA -2.653 55.528 58.000 0.302 0.000 1.142 82 F CB 0.288 39.521 39.000 0.389 0.000 1.530 82 F HN -0.299 nan 8.300 nan 0.000 0.591 83 P HA -0.213 nan 4.420 nan 0.000 0.217 83 P C 1.643 179.151 177.300 0.348 0.000 1.148 83 P CA 1.748 65.028 63.100 0.300 0.000 0.828 83 P CB 0.131 31.927 31.700 0.161 0.000 0.783 84 S N -1.788 114.043 115.700 0.219 0.000 2.474 84 S HA -0.149 4.302 4.470 -0.032 0.000 0.235 84 S C 2.041 176.759 174.600 0.198 0.000 0.997 84 S CA 0.448 58.733 58.200 0.142 0.000 0.949 84 S CB -1.663 61.550 63.200 0.022 0.000 0.766 84 S HN 0.219 nan 8.310 nan 0.000 0.517 85 Y N -0.039 120.448 120.300 0.312 0.000 2.439 85 Y HA 0.098 4.630 4.550 -0.030 0.000 0.292 85 Y C 1.511 177.468 175.900 0.096 0.000 1.130 85 Y CA 0.624 58.818 58.100 0.157 0.000 1.254 85 Y CB -0.113 38.387 38.460 0.067 0.000 1.000 85 Y HN 0.316 nan 8.280 nan 0.000 0.554 86 F N -1.166 119.014 119.950 0.383 0.000 2.553 86 F HA 0.318 4.827 4.527 -0.030 0.000 0.282 86 F C 1.515 177.476 175.800 0.268 0.000 1.089 86 F CA -0.260 57.899 58.000 0.266 0.000 1.411 86 F CB -0.382 38.578 39.000 -0.067 0.000 1.125 86 F HN -0.282 nan 8.300 nan 0.000 0.610 87 A N 0.870 123.929 122.820 0.398 0.000 2.561 87 A HA 0.356 4.657 4.320 -0.032 0.000 0.251 87 A C 1.510 179.235 177.584 0.235 0.000 1.062 87 A CA 0.671 52.868 52.037 0.267 0.000 0.761 87 A CB -1.078 18.041 19.000 0.198 0.000 0.986 87 A HN 0.987 nan 8.150 nan 0.000 0.510 88 G N 2.534 111.456 108.800 0.205 0.000 2.258 88 G HA2 -0.267 3.673 3.960 -0.032 0.000 0.274 88 G HA3 -0.267 3.673 3.960 -0.032 0.000 0.274 88 G C 0.298 175.320 174.900 0.203 0.000 1.021 88 G CA 0.929 46.133 45.100 0.173 0.000 0.798 88 G HN 0.968 nan 8.290 nan 0.000 0.507 89 R N -0.779 119.908 120.500 0.310 0.000 2.732 89 R HA 0.612 4.933 4.340 -0.032 0.000 0.278 89 R C 0.307 176.796 176.300 0.315 0.000 0.976 89 R CA -1.142 55.137 56.100 0.299 0.000 0.963 89 R CB 0.985 31.494 30.300 0.349 0.000 1.150 89 R HN 0.066 nan 8.270 nan 0.000 0.478 90 R N 1.227 121.783 120.500 0.092 0.000 2.546 90 R HA 0.107 4.428 4.340 -0.032 0.000 0.266 90 R C 1.191 177.282 176.300 -0.348 0.000 1.086 90 R CA -0.730 55.348 56.100 -0.038 0.000 1.160 90 R CB 0.118 30.350 30.300 -0.112 0.000 1.138 90 R HN 0.443 nan 8.270 nan 0.000 0.567 91 L N 2.076 123.051 121.223 -0.415 0.000 2.046 91 L HA -0.169 4.152 4.340 -0.032 0.000 0.208 91 L C 1.946 178.693 176.870 -0.206 0.000 1.077 91 L CA 1.698 56.211 54.840 -0.547 0.000 0.747 91 L CB -0.634 41.388 42.059 -0.063 0.000 0.896 91 L HN 0.546 nan 8.230 nan 0.000 0.432 92 V N -1.372 118.433 119.914 -0.182 0.000 2.295 92 V HA -0.263 3.838 4.120 -0.032 0.000 0.246 92 V C 2.386 178.442 176.094 -0.063 0.000 1.049 92 V CA 1.915 64.133 62.300 -0.136 0.000 1.024 92 V CB -1.522 30.004 31.823 -0.496 0.000 0.648 92 V HN 0.468 nan 8.190 nan 0.000 0.447 93 N N 0.638 119.283 118.700 -0.092 0.000 2.018 93 N HA -0.207 4.514 4.740 -0.032 0.000 0.196 93 N C 1.679 177.167 175.510 -0.037 0.000 1.043 93 N CA 2.162 55.195 53.050 -0.028 0.000 0.856 93 N CB -0.871 37.616 38.487 0.000 0.000 1.042 93 N HN 0.568 nan 8.380 nan 0.000 0.423 94 F N 1.947 121.757 119.950 -0.233 0.000 2.043 94 F HA -0.184 4.325 4.527 -0.030 0.000 0.297 94 F C 2.249 177.929 175.800 -0.199 0.000 1.118 94 F CA 1.415 59.259 58.000 -0.259 0.000 1.202 94 F CB -0.653 38.076 39.000 -0.453 0.000 0.965 94 F HN -0.034 nan 8.300 nan 0.000 0.482 95 L N -0.355 120.772 121.223 -0.161 0.000 2.043 95 L HA -0.310 4.011 4.340 -0.032 0.000 0.212 95 L C 2.574 179.333 176.870 -0.185 0.000 1.075 95 L CA 1.801 56.532 54.840 -0.183 0.000 0.752 95 L CB -0.644 41.420 42.059 0.008 0.000 0.891 95 L HN 0.305 nan 8.230 nan 0.000 0.432 96 M N -1.561 117.976 119.600 -0.107 0.000 2.476 96 M HA -0.135 4.326 4.480 -0.032 0.000 0.262 96 M C 2.027 178.252 176.300 -0.125 0.000 1.079 96 M CA 1.230 56.488 55.300 -0.070 0.000 1.104 96 M CB -0.048 32.557 32.600 0.007 0.000 1.409 96 M HN 0.316 nan 8.290 nan 0.000 0.467 97 M N -0.795 118.676 119.600 -0.216 0.000 2.506 97 M HA -0.046 4.415 4.480 -0.032 0.000 0.260 97 M C 1.781 177.903 176.300 -0.296 0.000 1.104 97 M CA 0.537 55.693 55.300 -0.239 0.000 1.112 97 M CB 0.025 32.460 32.600 -0.275 0.000 1.401 97 M HN 0.253 nan 8.290 nan 0.000 0.473 98 M N 0.183 119.580 119.600 -0.339 0.000 2.117 98 M HA -0.197 4.264 4.480 -0.032 0.000 0.262 98 M C 1.585 177.858 176.300 -0.044 0.000 1.065 98 M CA 1.771 56.914 55.300 -0.261 0.000 1.114 98 M CB -1.274 31.136 32.600 -0.316 0.000 1.361 98 M HN 0.226 nan 8.290 nan 0.000 0.408 99 D N 0.229 120.572 120.400 -0.095 0.000 2.084 99 D HA -0.221 4.400 4.640 -0.032 0.000 0.194 99 D C 1.896 178.184 176.300 -0.020 0.000 0.990 99 D CA 1.653 55.622 54.000 -0.051 0.000 0.826 99 D CB 0.027 40.796 40.800 -0.053 0.000 0.971 99 D HN 0.249 nan 8.370 nan 0.000 0.453 100 E N -0.242 119.924 120.200 -0.056 0.000 2.110 100 E HA -0.114 4.217 4.350 -0.032 0.000 0.193 100 E C 2.088 178.646 176.600 -0.070 0.000 0.988 100 E CA 0.834 57.203 56.400 -0.052 0.000 0.804 100 E CB -0.433 29.232 29.700 -0.058 0.000 0.745 100 E HN 0.220 nan 8.360 nan 0.000 0.458 101 V N 0.378 120.210 119.914 -0.137 0.000 2.261 101 V HA -0.277 3.824 4.120 -0.032 0.000 0.246 101 V C 1.993 177.965 176.094 -0.204 0.000 1.047 101 V CA 2.399 64.551 62.300 -0.247 0.000 1.015 101 V CB -0.661 30.843 31.823 -0.531 0.000 0.642 101 V HN 0.403 nan 8.190 nan 0.000 0.446 102 H N -0.667 118.301 119.070 -0.171 0.000 2.423 102 H HA -0.043 4.495 4.556 -0.030 0.000 0.297 102 H C 2.119 177.418 175.328 -0.049 0.000 1.075 102 H CA 1.386 57.373 56.048 -0.100 0.000 1.342 102 H CB -0.343 29.372 29.762 -0.077 0.000 1.395 102 H HN 0.268 nan 8.280 nan 0.000 0.530 103 L N 0.245 121.508 121.223 0.067 0.000 2.012 103 L HA -0.265 4.056 4.340 -0.032 0.000 0.210 103 L C 2.272 179.149 176.870 0.012 0.000 1.073 103 L CA 1.550 56.412 54.840 0.036 0.000 0.748 103 L CB -0.378 41.691 42.059 0.017 0.000 0.891 103 L HN 0.387 nan 8.230 nan 0.000 0.431 104 Q N -0.453 119.338 119.800 -0.015 0.000 2.170 104 Q HA -0.190 4.131 4.340 -0.032 0.000 0.203 104 Q C 2.326 178.311 176.000 -0.024 0.000 0.976 104 Q CA 1.140 56.930 55.803 -0.022 0.000 0.858 104 Q CB -0.103 28.614 28.738 -0.035 0.000 0.907 104 Q HN 0.528 nan 8.270 nan 0.000 0.433 105 L N 0.233 121.428 121.223 -0.047 0.000 2.141 105 L HA -0.100 4.221 4.340 -0.032 0.000 0.209 105 L C 2.038 178.913 176.870 0.009 0.000 1.094 105 L CA 1.387 56.204 54.840 -0.038 0.000 0.763 105 L CB -0.135 41.863 42.059 -0.102 0.000 0.908 105 L HN 0.334 nan 8.230 nan 0.000 0.437 106 T N -4.662 109.909 114.554 0.027 0.000 3.176 106 T HA 0.016 4.347 4.350 -0.032 0.000 0.263 106 T C 1.179 175.900 174.700 0.034 0.000 1.021 106 T CA -0.344 61.781 62.100 0.043 0.000 0.905 106 T CB -0.003 68.904 68.868 0.066 0.000 1.057 106 T HN 0.080 nan 8.240 nan 0.000 0.558 107 K N 1.759 122.173 120.400 0.022 0.000 2.591 107 K HA 0.122 4.423 4.320 -0.032 0.000 0.197 107 K C 1.298 177.909 176.600 0.018 0.000 1.026 107 K CA 0.291 56.589 56.287 0.019 0.000 1.127 107 K CB -0.064 32.442 32.500 0.011 0.000 0.871 107 K HN 0.486 nan 8.250 nan 0.000 0.507 108 M N -1.660 117.952 119.600 0.021 0.000 2.010 108 M HA 0.202 4.663 4.480 -0.032 0.000 0.371 108 M C -0.269 176.044 176.300 0.022 0.000 0.831 108 M CA -0.217 55.094 55.300 0.019 0.000 1.161 108 M CB -0.475 32.135 32.600 0.017 0.000 2.243 108 M HN -0.214 nan 8.290 nan 0.000 0.766 109 I N 3.975 124.562 120.570 0.028 0.000 2.948 109 I HA -0.066 4.085 4.170 -0.032 0.000 0.303 109 I C 1.618 177.752 176.117 0.028 0.000 1.224 109 I CA 0.504 61.823 61.300 0.031 0.000 1.442 109 I CB 0.161 38.185 38.000 0.041 0.000 1.328 109 I HN 0.186 nan 8.210 nan 0.000 0.578 110 K N 4.666 125.081 120.400 0.025 0.000 1.984 110 K HA -0.064 4.237 4.320 -0.032 0.000 0.209 110 K C 2.075 178.689 176.600 0.024 0.000 1.046 110 K CA 1.573 57.873 56.287 0.022 0.000 0.934 110 K CB -1.097 31.414 32.500 0.019 0.000 0.717 110 K HN 0.895 nan 8.250 nan 0.000 0.438 111 G N 1.108 109.924 108.800 0.026 0.000 2.545 111 G HA2 -0.230 3.711 3.960 -0.032 0.000 0.222 111 G HA3 -0.230 3.711 3.960 -0.032 0.000 0.222 111 G C 0.956 175.874 174.900 0.030 0.000 1.126 111 G CA 2.461 47.576 45.100 0.025 0.000 0.754 111 G HN 0.525 nan 8.290 nan 0.000 0.583 112 A N -2.150 120.692 122.820 0.036 0.000 2.899 112 A HA -0.191 4.110 4.320 -0.032 0.000 0.257 112 A C 1.098 178.716 177.584 0.057 0.000 1.335 112 A CA 1.868 53.930 52.037 0.042 0.000 0.924 112 A CB -2.548 16.474 19.000 0.036 0.000 1.105 112 A HN 1.430 nan 8.150 nan 0.000 0.765 113 T N 1.808 116.397 114.554 0.057 0.000 2.891 113 T HA 0.543 4.874 4.350 -0.032 0.000 0.315 113 T C -2.451 172.304 174.700 0.092 0.000 1.054 113 T CA -0.991 61.155 62.100 0.076 0.000 0.958 113 T CB 0.080 68.963 68.868 0.025 0.000 1.008 113 T HN 0.361 nan 8.240 nan 0.000 0.521 114 P HA 0.530 nan 4.420 nan 0.000 0.297 114 P C -0.463 176.918 177.300 0.136 0.000 1.331 114 P CA -0.610 62.556 63.100 0.109 0.000 0.803 114 P CB 1.035 32.785 31.700 0.084 0.000 0.929 115 A N 4.435 127.341 122.820 0.144 0.000 2.429 115 A HA 0.441 4.742 4.320 -0.032 0.000 0.242 115 A C 0.290 177.944 177.584 0.116 0.000 1.088 115 A CA 0.040 52.177 52.037 0.168 0.000 0.784 115 A CB 0.130 19.269 19.000 0.232 0.000 1.038 115 A HN 0.451 nan 8.150 nan 0.000 0.501 116 R N -0.319 120.245 120.500 0.106 0.000 2.744 116 R HA 0.585 4.906 4.340 -0.032 0.000 0.279 116 R C -1.284 175.031 176.300 0.024 0.000 0.977 116 R CA -0.568 55.555 56.100 0.039 0.000 0.906 116 R CB 1.152 31.459 30.300 0.011 0.000 1.197 116 R HN 0.624 nan 8.270 nan 0.000 0.463 117 L N 2.768 123.971 121.223 -0.032 0.000 3.186 117 L HA 0.382 4.703 4.340 -0.032 0.000 0.317 117 L C -0.362 176.491 176.870 -0.029 0.000 1.296 117 L CA -0.405 54.407 54.840 -0.046 0.000 0.870 117 L CB 0.407 42.381 42.059 -0.141 0.000 1.302 117 L HN 0.420 nan 8.230 nan 0.000 0.590 118 I N 1.702 122.258 120.570 -0.023 0.000 2.826 118 I HA 0.100 4.251 4.170 -0.032 0.000 0.295 118 I C 0.879 176.992 176.117 -0.006 0.000 1.213 118 I CA 0.939 62.226 61.300 -0.023 0.000 1.436 118 I CB 0.400 38.383 38.000 -0.028 0.000 1.348 118 I HN 0.285 nan 8.210 nan 0.000 0.570 119 A N 7.097 129.912 122.820 -0.008 0.000 2.393 119 A HA 0.847 5.148 4.320 -0.032 0.000 0.306 119 A C -0.617 176.964 177.584 -0.006 0.000 1.050 119 A CA -0.808 51.237 52.037 0.013 0.000 0.724 119 A CB 1.202 20.220 19.000 0.029 0.000 1.248 119 A HN 0.718 nan 8.150 nan 0.000 0.424 120 K N 1.682 122.078 120.400 -0.006 0.000 2.464 120 K HA 0.752 5.053 4.320 -0.032 0.000 0.253 120 K C -3.309 173.247 176.600 -0.074 0.000 0.933 120 K CA -1.998 54.254 56.287 -0.058 0.000 0.801 120 K CB 2.240 34.705 32.500 -0.059 0.000 1.271 120 K HN 0.277 nan 8.250 nan 0.000 0.430 121 P HA -0.033 nan 4.420 nan 0.000 0.271 121 P C 0.234 177.444 177.300 -0.149 0.000 1.218 121 P CA -0.610 62.296 63.100 -0.323 0.000 0.780 121 P CB 0.954 32.093 31.700 -0.934 0.000 0.901 122 V N -1.185 118.704 119.914 -0.042 0.000 3.411 122 V HA 0.763 4.864 4.120 -0.032 0.000 0.287 122 V C 0.143 176.240 176.094 0.004 0.000 1.543 122 V CA 0.383 62.675 62.300 -0.014 0.000 1.028 122 V CB -0.232 31.601 31.823 0.017 0.000 0.840 122 V HN 0.615 nan 8.190 nan 0.000 0.435 123 A N 1.127 123.962 122.820 0.025 0.000 2.566 123 A HA 0.591 4.892 4.320 -0.032 0.000 0.290 123 A C 0.430 178.066 177.584 0.086 0.000 1.071 123 A CA -0.047 52.009 52.037 0.032 0.000 0.658 123 A CB 0.928 19.962 19.000 0.057 0.000 1.285 123 A HN 0.235 nan 8.150 nan 0.000 0.427 124 K N -0.292 120.134 120.400 0.043 0.000 2.442 124 K HA -0.066 4.235 4.320 -0.032 0.000 0.198 124 K C -0.048 176.613 176.600 0.101 0.000 1.042 124 K CA 1.789 58.124 56.287 0.081 0.000 0.958 124 K CB -0.046 32.444 32.500 -0.017 0.000 0.766 124 K HN 0.579 nan 8.250 nan 0.000 0.474 125 D N 0.211 120.677 120.400 0.111 0.000 2.571 125 D HA 0.285 4.906 4.640 -0.032 0.000 0.239 125 D C -0.414 176.045 176.300 0.265 0.000 1.267 125 D CA -0.555 53.509 54.000 0.107 0.000 0.823 125 D CB 0.682 41.538 40.800 0.094 0.000 1.056 125 D HN 0.245 nan 8.370 nan 0.000 0.494 126 A N 0.751 123.753 122.820 0.303 0.000 2.589 126 A HA 0.631 4.932 4.320 -0.032 0.000 0.296 126 A C -1.108 176.695 177.584 0.365 0.000 1.062 126 A CA -0.926 51.310 52.037 0.332 0.000 0.686 126 A CB 1.586 20.692 19.000 0.178 0.000 1.282 126 A HN 0.287 nan 8.150 nan 0.000 0.404 127 I N -1.685 119.089 120.570 0.340 0.000 2.892 127 I HA 0.748 4.899 4.170 -0.032 0.000 0.306 127 I C -0.635 175.563 176.117 0.134 0.000 1.078 127 I CA -0.678 60.767 61.300 0.242 0.000 1.032 127 I CB 1.771 39.946 38.000 0.293 0.000 1.229 127 I HN 0.769 nan 8.210 nan 0.000 0.435 128 E N 3.768 124.019 120.200 0.085 0.000 2.179 128 E HA 0.567 4.898 4.350 -0.032 0.000 0.275 128 E C -1.136 175.502 176.600 0.065 0.000 0.945 128 E CA -0.738 55.699 56.400 0.061 0.000 0.792 128 E CB 2.805 32.525 29.700 0.033 0.000 1.125 128 E HN 0.585 nan 8.360 nan 0.000 0.397 129 M N 2.741 122.393 119.600 0.086 0.000 2.190 129 M HA 0.237 4.698 4.480 -0.032 0.000 0.312 129 M C -1.311 175.052 176.300 0.106 0.000 0.990 129 M CA -0.416 54.954 55.300 0.116 0.000 0.927 129 M CB 1.543 34.256 32.600 0.189 0.000 1.571 129 M HN 0.433 nan 8.290 nan 0.000 0.427 130 E N 3.614 123.834 120.200 0.034 0.000 2.145 130 E HA 0.210 4.541 4.350 -0.032 0.000 0.270 130 E C -2.089 174.461 176.600 -0.084 0.000 0.906 130 E CA -0.623 55.752 56.400 -0.042 0.000 0.761 130 E CB 1.205 30.872 29.700 -0.054 0.000 1.116 130 E HN 0.611 nan 8.360 nan 0.000 0.408 131 Y N 5.228 125.266 120.300 -0.437 0.000 2.367 131 Y HA 0.433 4.965 4.550 -0.030 0.000 0.342 131 Y C -1.569 174.157 175.900 -0.290 0.000 0.979 131 Y CA -1.005 56.769 58.100 -0.543 0.000 1.161 131 Y CB 0.788 38.481 38.460 -1.279 0.000 1.155 131 Y HN 0.234 nan 8.280 nan 0.000 0.503 132 V N 6.722 126.524 119.914 -0.188 0.000 2.444 132 V HA 0.729 4.830 4.120 -0.032 0.000 0.294 132 V C -0.603 175.426 176.094 -0.108 0.000 1.022 132 V CA -0.121 62.058 62.300 -0.202 0.000 0.850 132 V CB 0.928 32.711 31.823 -0.067 0.000 0.992 132 V HN 0.900 nan 8.190 nan 0.000 0.426 133 S N 3.711 119.304 115.700 -0.179 0.000 2.615 133 S HA 0.470 4.921 4.470 -0.032 0.000 0.268 133 S C -0.032 174.478 174.600 -0.150 0.000 1.146 133 S CA -0.913 57.259 58.200 -0.047 0.000 0.818 133 S CB 1.882 65.100 63.200 0.029 0.000 1.111 133 S HN 0.469 nan 8.310 nan 0.000 0.465 134 K N 0.210 120.473 120.400 -0.228 0.000 2.305 134 K HA 0.156 4.457 4.320 -0.032 0.000 0.199 134 K C 1.839 178.321 176.600 -0.198 0.000 1.047 134 K CA 0.350 56.447 56.287 -0.317 0.000 0.976 134 K CB -0.076 32.191 32.500 -0.389 0.000 0.765 134 K HN 0.472 nan 8.250 nan 0.000 0.474 135 R N 1.010 121.434 120.500 -0.125 0.000 2.200 135 R HA 0.013 4.334 4.340 -0.032 0.000 0.208 135 R C 0.437 176.642 176.300 -0.159 0.000 1.033 135 R CA 0.219 56.257 56.100 -0.104 0.000 1.000 135 R CB -0.061 30.224 30.300 -0.025 0.000 0.906 135 R HN 0.048 nan 8.270 nan 0.000 0.462 136 K N 1.168 121.458 120.400 -0.183 0.000 3.257 136 K HA -0.168 4.133 4.320 -0.032 0.000 0.270 136 K C -0.745 175.712 176.600 -0.239 0.000 0.984 136 K CA 0.414 56.505 56.287 -0.326 0.000 0.739 136 K CB -0.903 31.304 32.500 -0.488 0.000 1.351 136 K HN 0.215 nan 8.250 nan 0.000 0.463 137 M N 2.384 122.055 119.600 0.118 0.000 3.561 137 M HA 0.090 4.551 4.480 -0.032 0.000 0.230 137 M C 0.670 177.219 176.300 0.415 0.000 1.387 137 M CA -0.265 55.062 55.300 0.045 0.000 1.570 137 M CB 0.022 32.570 32.600 -0.087 0.000 1.057 137 M HN 0.232 nan 8.290 nan 0.000 0.607 138 Y N 0.306 120.702 120.300 0.160 0.000 2.145 138 Y HA -0.240 4.290 4.550 -0.032 0.000 0.286 138 Y C 2.015 178.057 175.900 0.237 0.000 1.145 138 Y CA 0.403 58.648 58.100 0.241 0.000 1.148 138 Y CB 0.128 38.668 38.460 0.133 0.000 0.981 138 Y HN 0.558 nan 8.280 nan 0.000 0.507 139 D N -0.545 120.043 120.400 0.314 0.000 2.144 139 D HA -0.186 4.435 4.640 -0.032 0.000 0.200 139 D C 1.766 178.227 176.300 0.268 0.000 0.978 139 D CA 1.106 55.259 54.000 0.255 0.000 0.833 139 D CB -0.397 40.549 40.800 0.242 0.000 0.961 139 D HN 0.320 nan 8.370 nan 0.000 0.470 140 Y N 1.146 121.500 120.300 0.089 0.000 2.114 140 Y HA -0.261 4.269 4.550 -0.032 0.000 0.284 140 Y C 2.152 178.120 175.900 0.115 0.000 1.143 140 Y CA 1.185 59.337 58.100 0.085 0.000 1.135 140 Y CB -0.845 37.530 38.460 -0.143 0.000 0.980 140 Y HN -0.098 nan 8.280 nan 0.000 0.499 141 F N 0.211 120.097 119.950 -0.107 0.000 2.091 141 F HA -0.270 4.240 4.527 -0.028 0.000 0.299 141 F C 1.981 177.703 175.800 -0.131 0.000 1.103 141 F CA 1.920 59.770 58.000 -0.251 0.000 1.228 141 F CB -0.735 38.116 39.000 -0.249 0.000 0.984 141 F HN 0.084 nan 8.300 nan 0.000 0.477 142 L N -0.153 121.010 121.223 -0.101 0.000 2.056 142 L HA -0.124 4.197 4.340 -0.032 0.000 0.207 142 L C 2.817 179.598 176.870 -0.147 0.000 1.078 142 L CA 1.351 56.083 54.840 -0.181 0.000 0.749 142 L CB -1.565 40.507 42.059 0.022 0.000 0.901 142 L HN 0.357 nan 8.230 nan 0.000 0.433 143 G N -0.081 108.694 108.800 -0.043 0.000 2.432 143 G HA2 -0.201 3.740 3.960 -0.032 0.000 0.219 143 G HA3 -0.201 3.740 3.960 -0.032 0.000 0.219 143 G C 1.640 176.511 174.900 -0.048 0.000 1.135 143 G CA 0.454 45.554 45.100 0.000 0.000 0.767 143 G HN 0.208 nan 8.290 nan 0.000 0.550 144 L N 0.009 121.139 121.223 -0.154 0.000 2.056 144 L HA 0.008 4.329 4.340 -0.032 0.000 0.207 144 L C 2.815 179.642 176.870 -0.072 0.000 1.078 144 L CA 0.704 55.474 54.840 -0.116 0.000 0.749 144 L CB -0.304 41.618 42.059 -0.228 0.000 0.901 144 L HN 0.177 nan 8.230 nan 0.000 0.433 145 I N -0.307 120.127 120.570 -0.225 0.000 2.163 145 I HA -0.314 3.837 4.170 -0.032 0.000 0.243 145 I C 2.466 178.545 176.117 -0.063 0.000 1.085 145 I CA 1.506 62.695 61.300 -0.185 0.000 1.347 145 I CB -0.319 37.470 38.000 -0.353 0.000 1.044 145 I HN 0.294 nan 8.210 nan 0.000 0.408 146 E N 0.647 120.810 120.200 -0.063 0.000 2.077 146 E HA -0.175 4.156 4.350 -0.032 0.000 0.193 146 E C 2.323 178.950 176.600 0.045 0.000 0.989 146 E CA 1.236 57.630 56.400 -0.011 0.000 0.800 146 E CB -0.416 29.279 29.700 -0.009 0.000 0.746 146 E HN 0.612 nan 8.360 nan 0.000 0.452 147 G N 0.756 109.594 108.800 0.062 0.000 2.442 147 G HA2 -0.283 3.658 3.960 -0.032 0.000 0.219 147 G HA3 -0.283 3.658 3.960 -0.032 0.000 0.219 147 G C 1.697 176.707 174.900 0.183 0.000 1.141 147 G CA 0.990 46.156 45.100 0.109 0.000 0.763 147 G HN 0.161 nan 8.290 nan 0.000 0.554 148 S N 0.415 116.240 115.700 0.208 0.000 2.368 148 S HA -0.128 4.323 4.470 -0.032 0.000 0.224 148 S C 2.556 177.381 174.600 0.376 0.000 1.029 148 S CA 1.349 59.748 58.200 0.331 0.000 0.988 148 S CB -0.368 63.041 63.200 0.349 0.000 0.838 148 S HN 0.448 nan 8.310 nan 0.000 0.462 149 S N 1.511 117.335 115.700 0.205 0.000 2.370 149 S HA -0.201 4.250 4.470 -0.032 0.000 0.226 149 S C 1.920 176.625 174.600 0.175 0.000 1.033 149 S CA 1.745 60.040 58.200 0.158 0.000 1.011 149 S CB -0.323 62.902 63.200 0.043 0.000 0.852 149 S HN 0.524 nan 8.310 nan 0.000 0.457 150 K N -0.624 119.864 120.400 0.146 0.000 2.002 150 K HA -0.143 4.158 4.320 -0.032 0.000 0.209 150 K C 2.013 178.680 176.600 0.111 0.000 1.048 150 K CA 1.758 58.107 56.287 0.104 0.000 0.930 150 K CB -0.513 32.036 32.500 0.082 0.000 0.714 150 K HN 0.468 nan 8.250 nan 0.000 0.438 151 F N 0.470 120.430 119.950 0.016 0.000 2.095 151 F HA -0.164 4.344 4.527 -0.031 0.000 0.298 151 F C 1.561 177.278 175.800 -0.138 0.000 1.104 151 F CA 1.576 59.515 58.000 -0.100 0.000 1.232 151 F CB -0.180 38.713 39.000 -0.178 0.000 0.987 151 F HN -0.009 nan 8.300 nan 0.000 0.475 152 F N 0.863 120.964 119.950 0.251 0.000 2.802 152 F HA 0.088 4.597 4.527 -0.030 0.000 0.300 152 F C 0.969 176.792 175.800 0.039 0.000 1.168 152 F CA 0.526 58.620 58.000 0.157 0.000 1.433 152 F CB -0.470 38.644 39.000 0.189 0.000 1.115 152 F HN -0.146 nan 8.300 nan 0.000 0.582 153 K N 1.263 121.748 120.400 0.143 0.000 3.148 153 K HA -0.242 4.059 4.320 -0.032 0.000 0.267 153 K C -0.759 175.907 176.600 0.110 0.000 0.996 153 K CA 0.674 57.005 56.287 0.074 0.000 0.737 153 K CB -1.907 30.593 32.500 -0.001 0.000 1.308 153 K HN 0.476 nan 8.250 nan 0.000 0.470 154 E N 1.163 121.455 120.200 0.153 0.000 2.185 154 E HA 0.150 4.481 4.350 -0.032 0.000 0.261 154 E C -0.663 175.986 176.600 0.081 0.000 0.879 154 E CA -0.610 55.874 56.400 0.141 0.000 0.756 154 E CB 1.261 31.091 29.700 0.216 0.000 1.152 154 E HN 0.139 nan 8.360 nan 0.000 0.416 155 E N 3.545 123.774 120.200 0.048 0.000 2.415 155 E HA 0.118 4.449 4.350 -0.032 0.000 0.263 155 E C 0.141 176.692 176.600 -0.083 0.000 0.995 155 E CA 0.386 56.783 56.400 -0.005 0.000 0.915 155 E CB 0.348 30.049 29.700 0.002 0.000 0.951 155 E HN 0.405 nan 8.360 nan 0.000 0.449 156 I N -1.396 119.083 120.570 -0.152 0.000 2.934 156 I HA 0.512 4.663 4.170 -0.032 0.000 0.306 156 I C -0.412 175.597 176.117 -0.181 0.000 1.110 156 I CA -1.127 59.999 61.300 -0.290 0.000 1.019 156 I CB 2.306 40.032 38.000 -0.455 0.000 1.227 156 I HN 0.339 nan 8.210 nan 0.000 0.434 157 S N 2.979 118.570 115.700 -0.181 0.000 2.454 157 S HA 0.782 5.233 4.470 -0.032 0.000 0.306 157 S C -0.638 173.889 174.600 -0.123 0.000 1.100 157 S CA -0.618 57.514 58.200 -0.114 0.000 1.087 157 S CB 1.680 64.837 63.200 -0.071 0.000 1.019 157 S HN 0.542 nan 8.310 nan 0.000 0.480 158 V N 3.087 122.947 119.914 -0.090 0.000 2.384 158 V HA 0.505 4.606 4.120 -0.032 0.000 0.287 158 V C -0.250 175.820 176.094 -0.040 0.000 1.020 158 V CA -0.503 61.751 62.300 -0.077 0.000 0.850 158 V CB 1.136 32.908 31.823 -0.085 0.000 0.987 158 V HN 0.978 nan 8.190 nan 0.000 0.436 159 E N 2.857 123.041 120.200 -0.026 0.000 2.199 159 E HA 0.316 4.647 4.350 -0.032 0.000 0.265 159 E C -0.653 175.947 176.600 -0.001 0.000 0.882 159 E CA -0.601 55.792 56.400 -0.010 0.000 0.759 159 E CB 2.591 32.287 29.700 -0.008 0.000 1.148 159 E HN 0.760 nan 8.360 nan 0.000 0.412 160 E N 2.801 123.002 120.200 0.001 0.000 2.366 160 E HA 0.025 4.356 4.350 -0.032 0.000 0.266 160 E C 0.157 176.754 176.600 -0.004 0.000 1.015 160 E CA -0.118 56.281 56.400 -0.002 0.000 0.906 160 E CB 0.883 30.579 29.700 -0.007 0.000 0.979 160 E HN 0.291 nan 8.360 nan 0.000 0.443 161 V N 4.511 124.421 119.914 -0.007 0.000 2.575 161 V HA 0.015 4.116 4.120 -0.032 0.000 0.242 161 V C 0.376 176.462 176.094 -0.013 0.000 1.045 161 V CA 1.496 63.792 62.300 -0.007 0.000 1.065 161 V CB -0.359 31.461 31.823 -0.004 0.000 0.717 161 V HN 0.864 nan 8.190 nan 0.000 0.467 162 E N 0.422 120.606 120.200 -0.026 0.000 2.409 162 E HA 0.505 4.836 4.350 -0.032 0.000 0.280 162 E C -1.151 175.417 176.600 -0.053 0.000 1.079 162 E CA -1.096 55.287 56.400 -0.029 0.000 0.840 162 E CB 1.704 31.390 29.700 -0.024 0.000 1.309 162 E HN 0.336 nan 8.360 nan 0.000 0.447 163 R N 0.405 120.883 120.500 -0.037 0.000 2.740 163 R HA 0.877 5.198 4.340 -0.032 0.000 0.273 163 R C -0.802 175.497 176.300 -0.001 0.000 0.998 163 R CA -0.735 55.341 56.100 -0.040 0.000 0.900 163 R CB 2.298 32.590 30.300 -0.014 0.000 1.223 163 R HN 0.706 nan 8.270 nan 0.000 0.466 164 G N 0.584 109.391 108.800 0.011 0.000 2.684 164 G HA2 0.504 4.445 3.960 -0.032 0.000 0.290 164 G HA3 0.504 4.445 3.960 -0.032 0.000 0.290 164 G C -1.653 173.267 174.900 0.034 0.000 1.425 164 G CA -0.696 44.414 45.100 0.017 0.000 0.822 164 G HN 0.507 nan 8.290 nan 0.000 0.482 165 E N -0.109 120.107 120.200 0.026 0.000 2.290 165 E HA 0.480 4.811 4.350 -0.032 0.000 0.274 165 E C -1.359 175.260 176.600 0.032 0.000 0.889 165 E CA -0.700 55.718 56.400 0.030 0.000 0.760 165 E CB 2.893 32.601 29.700 0.013 0.000 1.206 165 E HN 0.425 nan 8.360 nan 0.000 0.419 166 K N 2.867 123.304 120.400 0.063 0.000 2.589 166 K HA 0.127 4.428 4.320 -0.032 0.000 0.253 166 K C -1.346 175.333 176.600 0.133 0.000 0.974 166 K CA -0.379 55.946 56.287 0.063 0.000 0.835 166 K CB 0.912 33.429 32.500 0.028 0.000 1.272 166 K HN 0.488 nan 8.250 nan 0.000 0.444 167 D N 3.033 123.494 120.400 0.101 0.000 2.870 167 D HA -0.190 4.431 4.640 -0.032 0.000 0.228 167 D C 0.648 177.032 176.300 0.140 0.000 1.147 167 D CA 1.845 55.925 54.000 0.135 0.000 0.757 167 D CB -1.197 39.712 40.800 0.183 0.000 1.091 167 D HN 1.112 nan 8.370 nan 0.000 0.429 168 G N -1.119 107.706 108.800 0.043 0.000 2.199 168 G HA2 -0.346 3.595 3.960 -0.032 0.000 0.254 168 G HA3 -0.346 3.595 3.960 -0.032 0.000 0.254 168 G C 0.212 174.997 174.900 -0.192 0.000 0.982 168 G CA 0.200 45.244 45.100 -0.093 0.000 0.632 168 G HN 0.401 nan 8.290 nan 0.000 0.529 169 F N 2.189 122.103 119.950 -0.059 0.000 2.410 169 F HA 0.629 5.147 4.527 -0.016 0.000 0.348 169 F C 0.871 176.617 175.800 -0.090 0.000 1.106 169 F CA -0.191 57.761 58.000 -0.080 0.000 1.163 169 F CB 1.811 40.767 39.000 -0.073 0.000 1.129 169 F HN 0.004 nan 8.300 nan 0.000 0.516 170 S N 3.409 119.121 115.700 0.020 0.000 2.501 170 S HA 0.760 5.211 4.470 -0.032 0.000 0.301 170 S C -0.624 173.951 174.600 -0.042 0.000 1.096 170 S CA -0.955 57.242 58.200 -0.005 0.000 1.063 170 S CB 1.730 64.879 63.200 -0.084 0.000 1.042 170 S HN 0.673 nan 8.310 nan 0.000 0.494 171 R N 1.139 121.632 120.500 -0.011 0.000 2.651 171 R HA 0.765 5.086 4.340 -0.032 0.000 0.278 171 R C -2.105 174.074 176.300 -0.202 0.000 1.010 171 R CA -0.942 55.069 56.100 -0.148 0.000 0.896 171 R CB 0.909 31.139 30.300 -0.116 0.000 1.211 171 R HN 0.460 nan 8.270 nan 0.000 0.456 172 L N 1.970 122.970 121.223 -0.372 0.000 2.406 172 L HA 0.491 4.812 4.340 -0.032 0.000 0.272 172 L C -1.225 175.504 176.870 -0.235 0.000 0.980 172 L CA -0.406 54.178 54.840 -0.426 0.000 0.831 172 L CB 1.885 43.439 42.059 -0.841 0.000 1.253 172 L HN 0.806 nan 8.230 nan 0.000 0.406 173 K N 5.154 125.477 120.400 -0.129 0.000 2.265 173 K HA 0.710 5.011 4.320 -0.032 0.000 0.267 173 K C -1.168 175.432 176.600 0.000 0.000 0.994 173 K CA -0.679 55.580 56.287 -0.046 0.000 0.860 173 K CB 1.328 33.804 32.500 -0.040 0.000 1.099 173 K HN 0.561 nan 8.250 nan 0.000 0.448 174 V N 1.145 121.097 119.914 0.064 0.000 2.815 174 V HA 0.608 4.709 4.120 -0.032 0.000 0.314 174 V C -0.634 175.487 176.094 0.045 0.000 1.064 174 V CA -1.169 61.168 62.300 0.061 0.000 0.952 174 V CB 1.628 33.511 31.823 0.100 0.000 1.020 174 V HN 0.818 nan 8.190 nan 0.000 0.439 175 R N 2.862 123.375 120.500 0.021 0.000 2.229 175 R HA 0.674 4.995 4.340 -0.032 0.000 0.332 175 R C -1.156 175.139 176.300 -0.007 0.000 0.989 175 R CA -0.617 55.495 56.100 0.020 0.000 0.842 175 R CB 1.079 31.390 30.300 0.018 0.000 1.119 175 R HN 0.876 nan 8.270 nan 0.000 0.456 176 I N 4.740 125.306 120.570 -0.007 0.000 2.328 176 I HA 0.252 4.403 4.170 -0.032 0.000 0.287 176 I C -0.044 175.997 176.117 -0.127 0.000 1.012 176 I CA -0.422 60.813 61.300 -0.109 0.000 1.195 176 I CB 1.447 39.363 38.000 -0.139 0.000 1.350 176 I HN 0.367 nan 8.210 nan 0.000 0.464 177 K N 6.815 127.109 120.400 -0.177 0.000 2.206 177 K HA 0.551 4.852 4.320 -0.032 0.000 0.264 177 K C -1.161 175.306 176.600 -0.222 0.000 0.967 177 K CA -0.468 55.773 56.287 -0.076 0.000 0.844 177 K CB 1.135 33.624 32.500 -0.018 0.000 1.099 177 K HN 0.259 nan 8.250 nan 0.000 0.441 178 F N 2.288 122.221 119.950 -0.029 0.000 2.408 178 F HA 0.299 4.806 4.527 -0.034 0.000 0.325 178 F C 1.587 177.368 175.800 -0.031 0.000 1.082 178 F CA -0.619 57.355 58.000 -0.043 0.000 1.032 178 F CB 1.115 40.065 39.000 -0.084 0.000 1.259 178 F HN 0.443 nan 8.300 nan 0.000 0.503 179 K N 0.519 121.010 120.400 0.152 0.000 2.288 179 K HA 0.022 4.323 4.320 -0.032 0.000 0.201 179 K C -0.300 176.342 176.600 0.070 0.000 1.048 179 K CA 0.852 57.186 56.287 0.078 0.000 0.956 179 K CB -0.336 32.197 32.500 0.055 0.000 0.746 179 K HN 0.629 nan 8.250 nan 0.000 0.461 180 N N -0.473 118.276 118.700 0.082 0.000 2.571 180 N HA 0.247 4.968 4.740 -0.032 0.000 0.273 180 N C -2.995 172.508 175.510 -0.013 0.000 1.340 180 N CA -1.754 51.313 53.050 0.027 0.000 0.789 180 N CB 1.950 40.440 38.487 0.005 0.000 1.514 180 N HN -0.279 nan 8.380 nan 0.000 0.499 181 P HA -0.023 nan 4.420 nan 0.000 0.263 181 P C 0.373 177.549 177.300 -0.205 0.000 1.195 181 P CA -0.054 62.993 63.100 -0.087 0.000 0.762 181 P CB 0.539 32.209 31.700 -0.050 0.000 0.799 182 V N 0.204 119.878 119.914 -0.399 0.000 3.605 182 V HA 0.382 4.483 4.120 -0.032 0.000 0.284 182 V C 0.000 175.681 176.094 -0.689 0.000 1.386 182 V CA 0.442 62.345 62.300 -0.662 0.000 1.053 182 V CB -0.724 30.387 31.823 -1.187 0.000 0.857 182 V HN 0.085 nan 8.190 nan 0.000 0.436 183 F N 1.911 121.745 119.950 -0.194 0.000 2.556 183 F HA 0.826 5.336 4.527 -0.028 0.000 0.327 183 F C 0.131 175.835 175.800 -0.159 0.000 1.059 183 F CA -1.287 56.609 58.000 -0.172 0.000 0.953 183 F CB 1.858 40.745 39.000 -0.189 0.000 1.227 183 F HN 0.304 nan 8.300 nan 0.000 0.478 184 E N -0.017 120.235 120.200 0.087 0.000 2.390 184 E HA 0.359 4.690 4.350 -0.032 0.000 0.277 184 E C -2.014 174.575 176.600 -0.019 0.000 0.939 184 E CA -1.005 55.389 56.400 -0.009 0.000 0.769 184 E CB 1.489 31.205 29.700 0.027 0.000 1.251 184 E HN 0.388 nan 8.360 nan 0.000 0.450 185 Y N 1.620 121.937 120.300 0.028 0.000 2.650 185 Y HA 0.157 4.686 4.550 -0.034 0.000 0.331 185 Y C 0.403 176.306 175.900 0.005 0.000 1.165 185 Y CA 0.541 58.643 58.100 0.003 0.000 1.473 185 Y CB 0.466 38.925 38.460 -0.002 0.000 1.224 185 Y HN 0.337 nan 8.280 nan 0.000 0.533 186 K N 1.679 122.180 120.400 0.169 0.000 2.378 186 K HA 0.395 4.696 4.320 -0.032 0.000 0.244 186 K C -0.591 176.052 176.600 0.072 0.000 1.039 186 K CA -1.669 54.676 56.287 0.096 0.000 0.863 186 K CB 1.593 34.131 32.500 0.063 0.000 1.326 186 K HN 0.236 nan 8.250 nan 0.000 0.460 187 K N 1.336 121.761 120.400 0.042 0.000 2.559 187 K HA 0.088 4.389 4.320 -0.032 0.000 0.279 187 K C -0.209 176.403 176.600 0.019 0.000 0.967 187 K CA 1.564 57.864 56.287 0.022 0.000 1.000 187 K CB -0.618 31.890 32.500 0.014 0.000 0.890 187 K HN 0.822 nan 8.250 nan 0.000 0.501 188 N N 0.000 118.704 118.700 0.007 0.000 1.763 188 N HA 0.000 4.721 4.740 -0.032 0.000 0.220 188 N CA 0.000 53.051 53.050 0.002 0.000 0.885 188 N CB 0.000 38.492 38.487 0.008 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667