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 3prb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVEKGKMVKI SYDGYVDGKL FDTTNEELAK KEGIYNPAMI YGPVAIFAGE DATA SEQUENCE GQVLPGLDEA ILEMDVGEER EVVLPPEKAF GKRDPSKIKL IPLSEFTKRG DATA SEQUENCE IKPIKGLTIT IDGIPGKIVS INSGRVLVDF NHELAGKEVK YRIKIEEVVD DATA SEQUENCE DKKNIVKEIV KMYVPRLSDV KVTIRNGTVK IELPEFAPFI PNIQTAKMAI DATA SEQUENCE ANEILKRLED AEKVSFVETF ERK 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 V N 1.650 121.569 119.914 0.008 0.000 2.427 2 V HA 0.314 4.433 4.120 -0.001 0.000 0.286 2 V C -0.022 176.081 176.094 0.014 0.000 1.034 2 V CA -0.452 61.855 62.300 0.011 0.000 0.893 2 V CB 1.728 33.557 31.823 0.010 0.000 0.982 2 V HN 0.840 nan 8.190 nan 0.000 0.452 3 E N 4.495 124.707 120.200 0.019 0.000 2.338 3 E HA 0.196 4.545 4.350 -0.001 0.000 0.272 3 E C 0.087 176.705 176.600 0.030 0.000 1.029 3 E CA -0.634 55.779 56.400 0.021 0.000 0.872 3 E CB 0.735 30.448 29.700 0.021 0.000 1.015 3 E HN 0.589 nan 8.360 nan 0.000 0.417 4 K N 3.015 123.429 120.400 0.024 0.000 2.511 4 K HA -0.023 4.296 4.320 -0.001 0.000 0.280 4 K C 0.729 177.355 176.600 0.043 0.000 1.008 4 K CA 1.375 57.680 56.287 0.030 0.000 1.050 4 K CB -0.073 32.436 32.500 0.015 0.000 0.889 4 K HN 0.820 nan 8.250 nan 0.000 0.484 5 G N 2.735 111.580 108.800 0.074 0.000 2.241 5 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.244 5 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.244 5 G C -0.132 174.882 174.900 0.189 0.000 0.998 5 G CA 0.293 45.450 45.100 0.095 0.000 0.621 5 G HN 0.576 nan 8.290 nan 0.000 0.519 6 K N 1.116 121.603 120.400 0.144 0.000 2.368 6 K HA 0.529 4.849 4.320 -0.001 0.000 0.282 6 K C 0.840 177.536 176.600 0.161 0.000 1.035 6 K CA -0.222 56.148 56.287 0.139 0.000 0.973 6 K CB 0.472 33.014 32.500 0.071 0.000 0.957 6 K HN 0.345 nan 8.250 nan 0.000 0.474 7 M N 5.710 125.397 119.600 0.145 0.000 2.188 7 M HA 0.182 4.662 4.480 -0.001 0.000 0.354 7 M C -0.851 175.408 176.300 -0.068 0.000 1.342 7 M CA -0.474 54.781 55.300 -0.075 0.000 1.117 7 M CB 0.270 32.754 32.600 -0.194 0.000 1.670 7 M HN 0.394 nan 8.290 nan 0.000 0.466 8 V N 2.624 122.478 119.914 -0.100 0.000 2.914 8 V HA 0.659 4.779 4.120 -0.001 0.000 0.314 8 V C -1.052 174.997 176.094 -0.075 0.000 1.084 8 V CA -1.104 61.160 62.300 -0.060 0.000 0.963 8 V CB 1.975 33.781 31.823 -0.028 0.000 1.025 8 V HN 0.839 nan 8.190 nan 0.000 0.432 9 K N 3.828 124.202 120.400 -0.043 0.000 2.206 9 K HA 0.766 5.086 4.320 -0.001 0.000 0.264 9 K C -0.714 175.887 176.600 0.001 0.000 0.967 9 K CA -0.485 55.784 56.287 -0.030 0.000 0.844 9 K CB 1.959 34.444 32.500 -0.026 0.000 1.099 9 K HN 0.888 nan 8.250 nan 0.000 0.441 10 I N -1.644 118.941 120.570 0.026 0.000 2.689 10 I HA 0.524 4.694 4.170 -0.001 0.000 0.299 10 I C -0.696 175.470 176.117 0.082 0.000 1.059 10 I CA -0.705 60.640 61.300 0.075 0.000 1.055 10 I CB 2.359 40.429 38.000 0.117 0.000 1.243 10 I HN 0.284 nan 8.210 nan 0.000 0.425 11 S N 3.563 119.311 115.700 0.080 0.000 2.532 11 S HA 0.827 5.297 4.470 -0.001 0.000 0.301 11 S C -1.228 173.446 174.600 0.123 0.000 1.083 11 S CA -0.542 57.660 58.200 0.004 0.000 1.025 11 S CB 1.517 64.712 63.200 -0.007 0.000 1.056 11 S HN 0.732 nan 8.310 nan 0.000 0.494 12 Y N -1.154 119.177 120.300 0.053 0.000 2.624 12 Y HA 0.715 5.264 4.550 -0.001 0.000 0.334 12 Y C -1.946 173.981 175.900 0.045 0.000 1.155 12 Y CA -1.268 56.887 58.100 0.091 0.000 1.046 12 Y CB 0.968 39.523 38.460 0.158 0.000 1.316 12 Y HN 0.379 nan 8.280 nan 0.000 0.457 13 D N 0.908 121.432 120.400 0.206 0.000 2.757 13 D HA 0.493 5.132 4.640 -0.001 0.000 0.249 13 D C -0.834 175.249 176.300 -0.362 0.000 1.168 13 D CA -0.363 53.567 54.000 -0.117 0.000 0.870 13 D CB 2.244 42.954 40.800 -0.150 0.000 1.411 13 D HN 1.035 nan 8.370 nan 0.000 0.525 14 G N 1.357 109.648 108.800 -0.848 0.000 2.417 14 G HA2 0.523 4.482 3.960 -0.001 0.000 0.320 14 G HA3 0.523 4.482 3.960 -0.001 0.000 0.320 14 G C -1.209 172.891 174.900 -1.332 0.000 1.204 14 G CA -0.408 43.771 45.100 -1.536 0.000 0.923 14 G HN 0.241 nan 8.290 nan 0.000 0.466 15 Y N 0.955 121.032 120.300 -0.371 0.000 2.409 15 Y HA 0.602 5.152 4.550 -0.001 0.000 0.339 15 Y C -0.015 176.090 175.900 0.342 0.000 1.033 15 Y CA -0.913 57.213 58.100 0.043 0.000 1.094 15 Y CB 2.791 41.252 38.460 0.003 0.000 1.210 15 Y HN 0.401 nan 8.280 nan 0.000 0.456 16 V N 3.823 124.037 119.914 0.500 0.000 2.525 16 V HA 0.345 4.465 4.120 -0.001 0.000 0.299 16 V C -1.042 175.154 176.094 0.170 0.000 1.034 16 V CA -0.756 61.694 62.300 0.251 0.000 0.863 16 V CB 1.296 33.135 31.823 0.027 0.000 0.999 16 V HN 0.938 nan 8.190 nan 0.000 0.423 17 D N 4.994 125.466 120.400 0.118 0.000 2.723 17 D HA -0.181 4.458 4.640 -0.001 0.000 0.236 17 D C 1.173 177.521 176.300 0.080 0.000 1.138 17 D CA 1.778 55.824 54.000 0.077 0.000 0.676 17 D CB -1.205 39.625 40.800 0.050 0.000 1.069 17 D HN 1.631 nan 8.370 nan 0.000 0.430 18 G N -1.124 107.731 108.800 0.092 0.000 2.267 18 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.257 18 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.257 18 G C 0.388 175.383 174.900 0.158 0.000 0.998 18 G CA 0.807 45.944 45.100 0.061 0.000 0.620 18 G HN 0.471 nan 8.290 nan 0.000 0.529 19 K N -0.017 120.518 120.400 0.225 0.000 2.159 19 K HA 0.691 5.011 4.320 -0.001 0.000 0.266 19 K C -0.067 176.722 176.600 0.316 0.000 0.975 19 K CA -0.854 55.581 56.287 0.247 0.000 0.865 19 K CB 1.859 34.451 32.500 0.154 0.000 1.087 19 K HN 0.174 nan 8.250 nan 0.000 0.446 20 L N 5.113 126.451 121.223 0.191 0.000 2.369 20 L HA 0.191 4.531 4.340 -0.001 0.000 0.279 20 L C -0.096 176.732 176.870 -0.069 0.000 1.108 20 L CA 0.386 55.118 54.840 -0.180 0.000 0.852 20 L CB -0.084 41.837 42.059 -0.231 0.000 1.169 20 L HN 0.778 nan 8.230 nan 0.000 0.452 21 F N 1.145 121.001 119.950 -0.157 0.000 2.724 21 F HA 0.522 5.048 4.527 -0.001 0.000 0.306 21 F C -0.096 175.685 175.800 -0.031 0.000 1.100 21 F CA -0.622 57.335 58.000 -0.070 0.000 1.255 21 F CB 0.156 39.125 39.000 -0.052 0.000 1.072 21 F HN 0.437 nan 8.300 nan 0.000 0.589 22 D N -0.268 119.775 120.400 -0.595 0.000 2.706 22 D HA 0.462 5.102 4.640 -0.001 0.000 0.225 22 D C -1.350 174.801 176.300 -0.249 0.000 1.241 22 D CA 0.017 53.849 54.000 -0.279 0.000 0.784 22 D CB 2.308 43.010 40.800 -0.163 0.000 1.521 22 D HN 0.119 nan 8.370 nan 0.000 0.461 23 T N -0.317 114.193 114.554 -0.072 0.000 2.893 23 T HA 0.408 4.758 4.350 -0.001 0.000 0.337 23 T C 0.400 175.027 174.700 -0.121 0.000 1.587 23 T CA 0.113 62.132 62.100 -0.134 0.000 1.066 23 T CB 1.005 69.798 68.868 -0.125 0.000 1.414 23 T HN 0.382 nan 8.240 nan 0.000 0.488 24 T N 0.236 114.601 114.554 -0.315 0.000 3.107 24 T HA 0.237 4.587 4.350 -0.001 0.000 0.249 24 T C 0.629 175.352 174.700 0.039 0.000 1.096 24 T CA -0.109 61.888 62.100 -0.172 0.000 1.012 24 T CB -0.171 68.477 68.868 -0.365 0.000 0.977 24 T HN 0.466 nan 8.240 nan 0.000 0.527 25 N N 1.989 120.682 118.700 -0.012 0.000 2.500 25 N HA 0.132 4.871 4.740 -0.001 0.000 0.236 25 N C 0.765 176.197 175.510 -0.129 0.000 1.022 25 N CA -0.103 52.923 53.050 -0.041 0.000 0.935 25 N CB 1.379 39.834 38.487 -0.053 0.000 1.147 25 N HN 0.457 nan 8.380 nan 0.000 0.512 26 E N 2.811 122.890 120.200 -0.201 0.000 2.070 26 E HA -0.227 4.123 4.350 -0.001 0.000 0.197 26 E C 0.868 177.295 176.600 -0.289 0.000 1.004 26 E CA 1.381 57.503 56.400 -0.463 0.000 0.805 26 E CB 0.234 29.773 29.700 -0.268 0.000 0.744 26 E HN 0.670 nan 8.360 nan 0.000 0.451 27 E N 0.021 120.118 120.200 -0.173 0.000 2.038 27 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 27 E C 2.266 178.796 176.600 -0.117 0.000 1.000 27 E CA 1.210 57.528 56.400 -0.137 0.000 0.803 27 E CB -0.179 29.467 29.700 -0.091 0.000 0.750 27 E HN 0.212 nan 8.360 nan 0.000 0.448 28 L N 0.810 121.977 121.223 -0.093 0.000 2.079 28 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 28 L C 2.140 178.967 176.870 -0.071 0.000 1.081 28 L CA 2.139 56.941 54.840 -0.065 0.000 0.752 28 L CB -0.538 41.494 42.059 -0.046 0.000 0.896 28 L HN 0.048 nan 8.230 nan 0.000 0.433 29 A N -0.587 122.170 122.820 -0.106 0.000 1.902 29 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 29 A C 2.325 179.897 177.584 -0.020 0.000 1.181 29 A CA 1.925 53.923 52.037 -0.066 0.000 0.623 29 A CB -0.483 18.433 19.000 -0.141 0.000 0.818 29 A HN 0.526 nan 8.150 nan 0.000 0.443 30 K N -0.110 120.239 120.400 -0.085 0.000 1.991 30 K HA -0.146 4.174 4.320 -0.001 0.000 0.212 30 K C 2.042 178.600 176.600 -0.071 0.000 1.049 30 K CA 1.783 57.996 56.287 -0.122 0.000 0.932 30 K CB -0.231 32.122 32.500 -0.245 0.000 0.717 30 K HN 0.366 nan 8.250 nan 0.000 0.441 31 K N 0.459 120.818 120.400 -0.068 0.000 2.218 31 K HA -0.207 4.112 4.320 -0.001 0.000 0.205 31 K C 1.619 178.210 176.600 -0.016 0.000 1.046 31 K CA 1.384 57.647 56.287 -0.041 0.000 0.933 31 K CB 0.022 32.502 32.500 -0.033 0.000 0.728 31 K HN 0.060 nan 8.250 nan 0.000 0.454 32 E N -1.162 119.034 120.200 -0.007 0.000 2.526 32 E HA 0.083 4.433 4.350 -0.001 0.000 0.208 32 E C 0.452 177.066 176.600 0.024 0.000 0.997 32 E CA 0.477 56.885 56.400 0.013 0.000 0.961 32 E CB 0.869 30.577 29.700 0.013 0.000 1.030 32 E HN 0.292 nan 8.360 nan 0.000 0.483 33 G N 1.237 110.052 108.800 0.026 0.000 2.157 33 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.248 33 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.248 33 G C 0.769 175.707 174.900 0.063 0.000 0.979 33 G CA 0.496 45.620 45.100 0.040 0.000 0.650 33 G HN 0.508 nan 8.290 nan 0.000 0.529 34 I N -2.695 117.920 120.570 0.076 0.000 3.974 34 I HA 0.525 4.694 4.170 -0.001 0.000 0.334 34 I C 0.872 177.067 176.117 0.130 0.000 1.437 34 I CA -1.080 60.273 61.300 0.088 0.000 1.113 34 I CB 0.123 38.165 38.000 0.069 0.000 1.063 34 I HN 0.103 nan 8.210 nan 0.000 0.400 35 Y N 3.477 123.790 120.300 0.022 0.000 2.717 35 Y HA 0.170 4.719 4.550 -0.001 0.000 0.330 35 Y C 0.038 176.004 175.900 0.110 0.000 1.217 35 Y CA 0.282 58.406 58.100 0.041 0.000 1.506 35 Y CB 0.279 38.703 38.460 -0.061 0.000 1.268 35 Y HN 0.281 nan 8.280 nan 0.000 0.561 36 N N 7.965 126.407 118.700 -0.430 0.000 2.443 36 N HA 0.335 5.074 4.740 -0.001 0.000 0.269 36 N C -2.407 172.749 175.510 -0.590 0.000 0.985 36 N CA -2.593 50.248 53.050 -0.349 0.000 0.921 36 N CB 1.910 40.306 38.487 -0.152 0.000 1.195 36 N HN 0.331 nan 8.380 nan 0.000 0.492 37 P HA 0.024 nan 4.420 nan 0.000 0.225 37 P C 0.548 177.796 177.300 -0.087 0.000 1.148 37 P CA 0.684 63.703 63.100 -0.135 0.000 0.779 37 P CB 0.355 32.101 31.700 0.077 0.000 0.780 38 A N -1.500 121.252 122.820 -0.114 0.000 2.081 38 A HA 0.104 4.424 4.320 -0.001 0.000 0.214 38 A C 1.288 178.798 177.584 -0.124 0.000 1.158 38 A CA 0.168 52.154 52.037 -0.086 0.000 0.724 38 A CB -0.756 18.205 19.000 -0.065 0.000 0.826 38 A HN 0.168 nan 8.150 nan 0.000 0.463 39 M N 1.484 120.958 119.600 -0.212 0.000 2.235 39 M HA 0.332 4.812 4.480 -0.001 0.000 0.351 39 M C -1.237 174.843 176.300 -0.368 0.000 1.178 39 M CA -0.142 54.948 55.300 -0.351 0.000 1.143 39 M CB 0.475 32.729 32.600 -0.576 0.000 1.530 39 M HN 0.107 nan 8.290 nan 0.000 0.461 40 I N 5.329 125.705 120.570 -0.323 0.000 2.321 40 I HA 0.231 4.401 4.170 -0.001 0.000 0.291 40 I C -0.620 175.322 176.117 -0.292 0.000 0.998 40 I CA -0.379 60.813 61.300 -0.180 0.000 1.227 40 I CB 0.168 38.127 38.000 -0.068 0.000 1.368 40 I HN 0.701 nan 8.210 nan 0.000 0.466 41 Y N 3.385 123.668 120.300 -0.027 0.000 2.534 41 Y HA 0.715 5.265 4.550 -0.001 0.000 0.338 41 Y C 1.265 177.140 175.900 -0.041 0.000 1.279 41 Y CA 0.197 58.272 58.100 -0.041 0.000 1.436 41 Y CB 0.565 39.017 38.460 -0.014 0.000 1.573 41 Y HN 0.787 nan 8.280 nan 0.000 0.567 42 G N -0.205 108.674 108.800 0.132 0.000 2.712 42 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.683 42 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.683 42 G C -3.110 171.778 174.900 -0.020 0.000 1.320 42 G CA -1.558 43.565 45.100 0.039 0.000 0.847 42 G HN 0.419 nan 8.290 nan 0.000 0.553 43 P HA 0.370 nan 4.420 nan 0.000 0.265 43 P C -0.032 177.250 177.300 -0.029 0.000 1.187 43 P CA -0.232 62.848 63.100 -0.032 0.000 0.766 43 P CB 1.252 32.944 31.700 -0.014 0.000 0.820 44 V N 2.450 122.352 119.914 -0.020 0.000 2.628 44 V HA 0.707 4.826 4.120 -0.001 0.000 0.306 44 V C -0.509 175.567 176.094 -0.029 0.000 1.045 44 V CA -0.889 61.403 62.300 -0.014 0.000 0.905 44 V CB 1.514 33.353 31.823 0.026 0.000 0.997 44 V HN 0.669 nan 8.190 nan 0.000 0.436 45 A N 7.622 130.400 122.820 -0.070 0.000 2.301 45 A HA 0.839 5.159 4.320 -0.001 0.000 0.298 45 A C -0.408 177.057 177.584 -0.199 0.000 1.185 45 A CA -0.443 51.511 52.037 -0.139 0.000 0.830 45 A CB 0.315 19.213 19.000 -0.170 0.000 1.112 45 A HN 1.278 nan 8.150 nan 0.000 0.508 46 I N -2.053 118.376 120.570 -0.235 0.000 3.074 46 I HA 0.734 4.903 4.170 -0.001 0.000 0.310 46 I C -1.313 174.590 176.117 -0.356 0.000 1.153 46 I CA -1.156 60.001 61.300 -0.240 0.000 0.993 46 I CB 2.028 39.972 38.000 -0.093 0.000 1.237 46 I HN 0.425 nan 8.210 nan 0.000 0.443 47 F N 2.784 122.728 119.950 -0.010 0.000 2.404 47 F HA 0.637 5.163 4.527 -0.001 0.000 0.358 47 F C 1.040 176.830 175.800 -0.016 0.000 1.120 47 F CA -0.484 57.513 58.000 -0.005 0.000 1.144 47 F CB 1.449 40.451 39.000 0.004 0.000 1.133 47 F HN 0.633 nan 8.300 nan 0.000 0.495 48 A N 2.742 125.638 122.820 0.126 0.000 2.511 48 A HA 0.427 4.746 4.320 -0.001 0.000 0.242 48 A C 1.274 178.889 177.584 0.052 0.000 1.069 48 A CA 0.379 52.449 52.037 0.054 0.000 0.763 48 A CB -0.485 18.534 19.000 0.033 0.000 1.001 48 A HN 1.492 nan 8.150 nan 0.000 0.498 49 G N 1.452 110.261 108.800 0.015 0.000 2.168 49 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.257 49 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.257 49 G C 0.296 175.202 174.900 0.009 0.000 0.997 49 G CA 0.815 45.916 45.100 0.003 0.000 0.708 49 G HN 0.858 nan 8.290 nan 0.000 0.520 50 E N -0.754 119.462 120.200 0.028 0.000 2.498 50 E HA 0.399 4.749 4.350 -0.001 0.000 0.203 50 E C 1.642 178.250 176.600 0.013 0.000 1.013 50 E CA 0.238 56.656 56.400 0.029 0.000 0.927 50 E CB 0.325 30.067 29.700 0.070 0.000 1.012 50 E HN 1.332 nan 8.360 nan 0.000 0.482 51 G N 1.988 110.783 108.800 -0.009 0.000 2.130 51 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.216 51 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.216 51 G C 0.627 175.509 174.900 -0.031 0.000 0.999 51 G CA 0.162 45.244 45.100 -0.029 0.000 0.686 51 G HN 0.273 nan 8.290 nan 0.000 0.515 52 Q N -0.947 118.838 119.800 -0.025 0.000 2.389 52 Q HA 0.355 4.695 4.340 -0.001 0.000 0.204 52 Q C 1.409 177.367 176.000 -0.071 0.000 0.944 52 Q CA 1.233 57.016 55.803 -0.034 0.000 0.908 52 Q CB 0.543 29.272 28.738 -0.015 0.000 1.002 52 Q HN 1.055 nan 8.270 nan 0.000 0.493 53 V N -3.731 116.118 119.914 -0.109 0.000 3.158 53 V HA 0.399 4.518 4.120 -0.001 0.000 0.311 53 V C -0.039 175.925 176.094 -0.216 0.000 1.181 53 V CA -1.399 60.791 62.300 -0.184 0.000 1.054 53 V CB 1.059 32.726 31.823 -0.260 0.000 1.085 53 V HN -0.016 nan 8.190 nan 0.000 0.446 54 L N 1.502 122.539 121.223 -0.310 0.000 2.628 54 L HA 0.020 4.360 4.340 -0.001 0.000 0.292 54 L C -1.308 175.411 176.870 -0.252 0.000 1.250 54 L CA -0.448 54.187 54.840 -0.342 0.000 0.892 54 L CB 0.081 41.860 42.059 -0.467 0.000 1.138 54 L HN 0.560 nan 8.230 nan 0.000 0.502 55 P HA -0.164 nan 4.420 nan 0.000 0.216 55 P C 1.423 178.645 177.300 -0.131 0.000 1.153 55 P CA 1.566 64.584 63.100 -0.137 0.000 0.858 55 P CB 0.144 31.777 31.700 -0.110 0.000 0.789 56 G N -0.851 107.864 108.800 -0.142 0.000 2.470 56 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.220 56 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.220 56 G C 1.462 176.278 174.900 -0.140 0.000 1.121 56 G CA 0.389 45.421 45.100 -0.112 0.000 0.766 56 G HN 0.235 nan 8.290 nan 0.000 0.553 57 L N -0.211 120.878 121.223 -0.224 0.000 2.095 57 L HA 0.030 4.369 4.340 -0.001 0.000 0.204 57 L C 2.475 179.238 176.870 -0.178 0.000 1.080 57 L CA 0.762 55.442 54.840 -0.267 0.000 0.759 57 L CB -0.294 41.491 42.059 -0.457 0.000 0.914 57 L HN 0.053 nan 8.230 nan 0.000 0.439 58 D N 0.167 120.473 120.400 -0.155 0.000 2.123 58 D HA -0.254 4.386 4.640 -0.001 0.000 0.196 58 D C 2.018 178.276 176.300 -0.070 0.000 0.992 58 D CA 1.337 55.277 54.000 -0.100 0.000 0.833 58 D CB 0.125 40.875 40.800 -0.084 0.000 0.954 58 D HN 0.320 nan 8.370 nan 0.000 0.455 59 E N -0.013 120.145 120.200 -0.070 0.000 2.047 59 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 59 E C 1.978 178.554 176.600 -0.039 0.000 0.987 59 E CA 1.043 57.415 56.400 -0.047 0.000 0.799 59 E CB -0.035 29.639 29.700 -0.044 0.000 0.752 59 E HN 0.178 nan 8.360 nan 0.000 0.449 60 A N 0.913 123.704 122.820 -0.048 0.000 1.908 60 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 60 A C 2.141 179.708 177.584 -0.029 0.000 1.181 60 A CA 1.377 53.394 52.037 -0.034 0.000 0.627 60 A CB -0.590 18.387 19.000 -0.038 0.000 0.818 60 A HN 0.342 nan 8.150 nan 0.000 0.445 61 I N -0.368 120.176 120.570 -0.042 0.000 2.252 61 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 61 I C 2.152 178.260 176.117 -0.016 0.000 1.102 61 I CA 0.908 62.191 61.300 -0.030 0.000 1.385 61 I CB -0.204 37.771 38.000 -0.042 0.000 1.064 61 I HN 0.266 nan 8.210 nan 0.000 0.414 62 L N 0.683 121.896 121.223 -0.017 0.000 2.265 62 L HA -0.178 4.161 4.340 -0.001 0.000 0.215 62 L C 2.133 179.000 176.870 -0.004 0.000 1.117 62 L CA 1.188 56.024 54.840 -0.007 0.000 0.782 62 L CB -0.533 41.521 42.059 -0.009 0.000 0.914 62 L HN 0.456 nan 8.230 nan 0.000 0.441 63 E N -1.003 119.194 120.200 -0.005 0.000 2.481 63 E HA 0.111 4.461 4.350 -0.001 0.000 0.198 63 E C 0.700 177.301 176.600 0.002 0.000 1.027 63 E CA -0.162 56.238 56.400 -0.001 0.000 0.900 63 E CB 0.312 30.011 29.700 -0.002 0.000 0.993 63 E HN 0.386 nan 8.360 nan 0.000 0.482 64 M N 1.020 120.621 119.600 0.002 0.000 2.527 64 M HA 0.309 4.788 4.480 -0.001 0.000 0.283 64 M C 0.001 176.306 176.300 0.008 0.000 1.188 64 M CA -0.406 54.898 55.300 0.007 0.000 0.941 64 M CB 0.972 33.577 32.600 0.008 0.000 1.498 64 M HN -0.067 nan 8.290 nan 0.000 0.510 65 D N -0.256 120.150 120.400 0.010 0.000 2.450 65 D HA 0.412 5.052 4.640 -0.001 0.000 0.238 65 D C -1.106 175.201 176.300 0.011 0.000 1.020 65 D CA -0.462 53.544 54.000 0.010 0.000 1.010 65 D CB 2.206 43.012 40.800 0.010 0.000 1.342 65 D HN 0.192 nan 8.370 nan 0.000 0.530 66 V N 0.669 120.589 119.914 0.010 0.000 2.673 66 V HA 0.329 4.448 4.120 -0.001 0.000 0.303 66 V C 1.533 177.634 176.094 0.012 0.000 1.046 66 V CA 1.304 63.610 62.300 0.010 0.000 1.126 66 V CB 0.504 32.333 31.823 0.009 0.000 0.934 66 V HN 1.026 nan 8.190 nan 0.000 0.487 67 G N 3.259 112.067 108.800 0.013 0.000 2.268 67 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.240 67 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.240 67 G C 0.324 175.234 174.900 0.018 0.000 1.010 67 G CA 0.324 45.432 45.100 0.014 0.000 0.618 67 G HN 0.808 nan 8.290 nan 0.000 0.516 68 E N 1.323 121.533 120.200 0.018 0.000 2.366 68 E HA 0.394 4.744 4.350 -0.001 0.000 0.266 68 E C -0.001 176.616 176.600 0.029 0.000 1.015 68 E CA -0.036 56.377 56.400 0.021 0.000 0.906 68 E CB 0.291 30.003 29.700 0.018 0.000 0.979 68 E HN 0.473 nan 8.360 nan 0.000 0.443 69 E N 4.258 124.478 120.200 0.032 0.000 2.207 69 E HA 0.429 4.779 4.350 -0.001 0.000 0.270 69 E C -0.853 175.774 176.600 0.045 0.000 0.927 69 E CA -0.760 55.666 56.400 0.043 0.000 0.799 69 E CB 1.383 31.108 29.700 0.042 0.000 1.172 69 E HN 0.448 nan 8.360 nan 0.000 0.404 70 R N 2.221 122.756 120.500 0.059 0.000 2.664 70 R HA 0.178 4.517 4.340 -0.001 0.000 0.266 70 R C -1.782 174.567 176.300 0.082 0.000 1.046 70 R CA -0.563 55.572 56.100 0.058 0.000 0.885 70 R CB 1.833 32.160 30.300 0.046 0.000 1.254 70 R HN 0.613 nan 8.270 nan 0.000 0.465 71 E N 2.439 122.684 120.200 0.076 0.000 2.165 71 E HA 0.413 4.763 4.350 -0.001 0.000 0.266 71 E C -1.100 175.554 176.600 0.090 0.000 0.889 71 E CA -0.822 55.637 56.400 0.098 0.000 0.756 71 E CB 1.729 31.477 29.700 0.079 0.000 1.131 71 E HN 0.398 nan 8.360 nan 0.000 0.411 72 V N 1.235 121.221 119.914 0.120 0.000 2.815 72 V HA 0.691 4.810 4.120 -0.001 0.000 0.314 72 V C -0.526 175.646 176.094 0.131 0.000 1.064 72 V CA -0.885 61.476 62.300 0.101 0.000 0.952 72 V CB 1.766 33.633 31.823 0.074 0.000 1.020 72 V HN 0.385 nan 8.190 nan 0.000 0.439 73 V N 4.761 124.734 119.914 0.097 0.000 2.384 73 V HA 0.516 4.635 4.120 -0.001 0.000 0.287 73 V C -0.250 175.897 176.094 0.089 0.000 1.020 73 V CA -0.353 62.009 62.300 0.103 0.000 0.850 73 V CB 1.295 33.161 31.823 0.072 0.000 0.987 73 V HN 0.784 nan 8.190 nan 0.000 0.436 74 L N 7.597 128.889 121.223 0.114 0.000 2.313 74 L HA 0.573 4.913 4.340 -0.001 0.000 0.283 74 L C -2.330 174.580 176.870 0.068 0.000 1.013 74 L CA -1.865 53.021 54.840 0.076 0.000 0.816 74 L CB 2.276 44.380 42.059 0.075 0.000 1.236 74 L HN 0.392 nan 8.230 nan 0.000 0.419 75 P HA 0.160 nan 4.420 nan 0.000 0.274 75 P C -2.243 175.073 177.300 0.027 0.000 1.237 75 P CA -1.476 61.644 63.100 0.034 0.000 0.793 75 P CB 0.459 32.172 31.700 0.020 0.000 0.977 76 P HA -0.181 nan 4.420 nan 0.000 0.217 76 P C 1.058 178.360 177.300 0.004 0.000 1.148 76 P CA 1.625 64.745 63.100 0.034 0.000 0.828 76 P CB -0.046 31.680 31.700 0.043 0.000 0.783 77 E N 0.165 120.364 120.200 -0.001 0.000 2.209 77 E HA -0.151 4.198 4.350 -0.001 0.000 0.196 77 E C 1.717 178.294 176.600 -0.039 0.000 0.993 77 E CA 1.206 57.597 56.400 -0.014 0.000 0.819 77 E CB -0.490 29.206 29.700 -0.008 0.000 0.745 77 E HN 0.392 nan 8.360 nan 0.000 0.477 78 K N -1.014 119.357 120.400 -0.048 0.000 2.358 78 K HA 0.358 4.677 4.320 -0.001 0.000 0.200 78 K C 0.745 177.261 176.600 -0.140 0.000 1.030 78 K CA 0.326 56.566 56.287 -0.079 0.000 1.097 78 K CB 1.113 33.580 32.500 -0.056 0.000 0.862 78 K HN 0.078 nan 8.250 nan 0.000 0.534 79 A N 0.454 123.185 122.820 -0.148 0.000 3.245 79 A HA 0.361 4.680 4.320 -0.001 0.000 0.202 79 A C 0.467 177.785 177.584 -0.443 0.000 1.796 79 A CA -0.282 51.571 52.037 -0.308 0.000 1.861 79 A CB -0.593 18.339 19.000 -0.113 0.000 1.445 79 A HN 0.104 nan 8.150 nan 0.000 0.438 80 F N 1.173 121.054 119.950 -0.114 0.000 2.731 80 F HA 0.430 4.957 4.527 -0.001 0.000 0.304 80 F C 1.408 177.111 175.800 -0.162 0.000 1.133 80 F CA 0.912 58.765 58.000 -0.244 0.000 1.380 80 F CB -0.406 38.309 39.000 -0.475 0.000 1.079 80 F HN 0.809 nan 8.300 nan 0.000 0.550 81 G N 0.682 109.491 108.800 0.016 0.000 2.707 81 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.686 81 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.686 81 G C -0.589 174.337 174.900 0.043 0.000 1.315 81 G CA -1.214 43.898 45.100 0.020 0.000 0.832 81 G HN 0.142 nan 8.290 nan 0.000 0.573 82 K N -0.260 120.161 120.400 0.035 0.000 2.168 82 K HA 0.336 4.656 4.320 -0.001 0.000 0.258 82 K C 0.891 177.520 176.600 0.049 0.000 1.010 82 K CA -0.509 55.801 56.287 0.038 0.000 0.929 82 K CB 0.803 33.320 32.500 0.028 0.000 0.998 82 K HN 0.535 nan 8.250 nan 0.000 0.479 83 R N 2.064 122.592 120.500 0.047 0.000 2.248 83 R HA -0.026 4.313 4.340 -0.001 0.000 0.337 83 R C -0.714 175.614 176.300 0.047 0.000 1.085 83 R CA -0.261 55.870 56.100 0.051 0.000 0.934 83 R CB 0.090 30.416 30.300 0.042 0.000 1.034 83 R HN 0.470 nan 8.270 nan 0.000 0.465 84 D N 6.355 126.789 120.400 0.055 0.000 2.346 84 D HA 0.050 4.689 4.640 -0.001 0.000 0.260 84 D C -1.436 174.897 176.300 0.054 0.000 1.252 84 D CA -2.198 51.832 54.000 0.051 0.000 0.895 84 D CB 1.434 42.267 40.800 0.054 0.000 1.097 84 D HN 0.316 nan 8.370 nan 0.000 0.489 85 P HA -0.171 nan 4.420 nan 0.000 0.222 85 P C 1.156 178.487 177.300 0.051 0.000 1.147 85 P CA 0.823 63.950 63.100 0.044 0.000 0.790 85 P CB 0.008 31.728 31.700 0.033 0.000 0.780 86 S N -0.222 115.505 115.700 0.046 0.000 2.474 86 S HA -0.064 4.405 4.470 -0.001 0.000 0.235 86 S C 1.689 176.325 174.600 0.060 0.000 0.997 86 S CA 0.792 59.017 58.200 0.041 0.000 0.949 86 S CB -0.778 62.438 63.200 0.025 0.000 0.766 86 S HN 0.187 nan 8.310 nan 0.000 0.517 87 K N 0.563 121.019 120.400 0.092 0.000 2.374 87 K HA 0.373 4.693 4.320 -0.001 0.000 0.196 87 K C -0.310 176.449 176.600 0.264 0.000 1.023 87 K CA 0.040 56.425 56.287 0.163 0.000 1.103 87 K CB 0.256 32.855 32.500 0.166 0.000 0.848 87 K HN 0.488 nan 8.250 nan 0.000 0.528 88 I N 1.989 122.661 120.570 0.170 0.000 2.328 88 I HA 0.223 4.392 4.170 -0.001 0.000 0.287 88 I C -0.592 175.615 176.117 0.151 0.000 1.012 88 I CA -0.602 60.788 61.300 0.150 0.000 1.195 88 I CB 1.044 39.091 38.000 0.078 0.000 1.350 88 I HN -0.153 nan 8.210 nan 0.000 0.464 89 K N 6.518 127.044 120.400 0.209 0.000 2.371 89 K HA 0.615 4.934 4.320 -0.001 0.000 0.251 89 K C -1.047 175.648 176.600 0.158 0.000 0.934 89 K CA -0.793 55.603 56.287 0.182 0.000 0.798 89 K CB 3.039 35.672 32.500 0.220 0.000 1.204 89 K HN 0.463 nan 8.250 nan 0.000 0.427 90 L N 4.230 125.520 121.223 0.112 0.000 2.281 90 L HA 0.383 4.722 4.340 -0.001 0.000 0.285 90 L C -0.432 176.513 176.870 0.125 0.000 1.074 90 L CA -0.332 54.568 54.840 0.099 0.000 0.817 90 L CB 0.262 42.360 42.059 0.065 0.000 1.168 90 L HN 0.414 nan 8.230 nan 0.000 0.434 91 I N 5.405 126.077 120.570 0.170 0.000 2.433 91 I HA 0.346 4.516 4.170 -0.001 0.000 0.292 91 I C -2.178 174.067 176.117 0.214 0.000 1.001 91 I CA -2.251 59.174 61.300 0.208 0.000 1.119 91 I CB 1.947 40.126 38.000 0.300 0.000 1.289 91 I HN 0.314 nan 8.210 nan 0.000 0.438 92 P HA -0.086 nan 4.420 nan 0.000 0.261 92 P C 0.620 178.053 177.300 0.222 0.000 1.173 92 P CA -0.068 63.113 63.100 0.135 0.000 0.760 92 P CB 0.523 32.278 31.700 0.090 0.000 0.783 93 L N 4.861 126.186 121.223 0.171 0.000 2.129 93 L HA -0.239 4.100 4.340 -0.001 0.000 0.212 93 L C 1.994 179.001 176.870 0.228 0.000 1.087 93 L CA 2.407 57.360 54.840 0.188 0.000 0.757 93 L CB -1.407 40.684 42.059 0.054 0.000 0.896 93 L HN 0.385 nan 8.230 nan 0.000 0.434 94 S N -1.614 114.171 115.700 0.142 0.000 2.419 94 S HA -0.176 4.294 4.470 -0.001 0.000 0.235 94 S C 1.749 176.407 174.600 0.097 0.000 1.019 94 S CA 1.028 59.289 58.200 0.102 0.000 0.982 94 S CB -0.631 62.605 63.200 0.061 0.000 0.789 94 S HN 0.545 nan 8.310 nan 0.000 0.490 95 E N 0.880 121.142 120.200 0.105 0.000 2.153 95 E HA -0.024 4.326 4.350 -0.001 0.000 0.194 95 E C 1.494 178.021 176.600 -0.122 0.000 0.988 95 E CA 0.876 57.259 56.400 -0.029 0.000 0.811 95 E CB -0.370 29.272 29.700 -0.097 0.000 0.746 95 E HN 0.694 nan 8.360 nan 0.000 0.466 96 F N 0.801 120.760 119.950 0.014 0.000 2.147 96 F HA -0.111 4.416 4.527 -0.001 0.000 0.291 96 F C 2.788 178.592 175.800 0.007 0.000 1.093 96 F CA 1.517 59.523 58.000 0.010 0.000 1.263 96 F CB -1.063 37.941 39.000 0.006 0.000 1.036 96 F HN 0.019 nan 8.300 nan 0.000 0.481 97 T N -0.340 114.335 114.554 0.202 0.000 2.788 97 T HA -0.247 4.102 4.350 -0.001 0.000 0.268 97 T C 1.855 176.594 174.700 0.065 0.000 1.044 97 T CA 1.520 63.685 62.100 0.109 0.000 1.139 97 T CB -0.740 68.176 68.868 0.081 0.000 0.867 97 T HN 0.424 nan 8.240 nan 0.000 0.454 98 K N 1.231 121.661 120.400 0.049 0.000 2.280 98 K HA -0.057 4.263 4.320 -0.001 0.000 0.202 98 K C 2.163 178.769 176.600 0.010 0.000 1.047 98 K CA 0.913 57.213 56.287 0.022 0.000 0.942 98 K CB -0.193 32.313 32.500 0.010 0.000 0.739 98 K HN 0.305 nan 8.250 nan 0.000 0.457 99 R N 0.022 120.527 120.500 0.008 0.000 2.334 99 R HA 0.100 4.440 4.340 -0.001 0.000 0.216 99 R C 0.497 176.808 176.300 0.018 0.000 0.905 99 R CA 0.399 56.497 56.100 -0.004 0.000 1.064 99 R CB 0.586 30.861 30.300 -0.042 0.000 1.046 99 R HN 0.536 nan 8.270 nan 0.000 0.508 100 G N 1.710 110.532 108.800 0.036 0.000 2.160 100 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.251 100 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.251 100 G C 0.086 175.020 174.900 0.057 0.000 1.008 100 G CA -0.017 45.108 45.100 0.040 0.000 0.724 100 G HN 0.256 nan 8.290 nan 0.000 0.514 101 I N 0.239 120.866 120.570 0.094 0.000 2.336 101 I HA 0.318 4.488 4.170 -0.001 0.000 0.292 101 I C 0.642 176.842 176.117 0.138 0.000 0.991 101 I CA -0.707 60.673 61.300 0.132 0.000 1.227 101 I CB 1.661 39.781 38.000 0.201 0.000 1.366 101 I HN 0.006 nan 8.210 nan 0.000 0.466 102 K N 8.666 129.113 120.400 0.078 0.000 2.284 102 K HA 0.335 4.655 4.320 -0.001 0.000 0.287 102 K C -2.301 174.294 176.600 -0.008 0.000 1.081 102 K CA -1.564 54.740 56.287 0.028 0.000 0.910 102 K CB 0.739 33.243 32.500 0.007 0.000 1.088 102 K HN 0.272 nan 8.250 nan 0.000 0.478 103 P HA 0.106 nan 4.420 nan 0.000 0.271 103 P C -0.635 176.565 177.300 -0.166 0.000 1.220 103 P CA -0.087 62.861 63.100 -0.252 0.000 0.768 103 P CB 0.401 31.686 31.700 -0.690 0.000 0.848 104 I N -1.605 118.893 120.570 -0.121 0.000 2.769 104 I HA 0.499 4.668 4.170 -0.001 0.000 0.298 104 I C -0.379 175.686 176.117 -0.087 0.000 1.128 104 I CA -1.645 59.601 61.300 -0.089 0.000 1.031 104 I CB 2.420 40.388 38.000 -0.053 0.000 1.235 104 I HN 0.006 nan 8.210 nan 0.000 0.423 105 K N 3.208 123.560 120.400 -0.079 0.000 2.484 105 K HA 0.315 4.634 4.320 -0.001 0.000 0.280 105 K C 1.087 177.652 176.600 -0.059 0.000 1.013 105 K CA 1.290 57.534 56.287 -0.071 0.000 1.029 105 K CB 0.306 32.771 32.500 -0.059 0.000 0.902 105 K HN 1.080 nan 8.250 nan 0.000 0.481 106 G N 1.987 110.749 108.800 -0.063 0.000 2.217 106 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.246 106 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.246 106 G C -0.133 174.736 174.900 -0.052 0.000 0.990 106 G CA -0.089 44.978 45.100 -0.056 0.000 0.627 106 G HN 0.491 nan 8.290 nan 0.000 0.522 107 L N 3.003 124.198 121.223 -0.047 0.000 2.455 107 L HA 0.572 4.911 4.340 -0.001 0.000 0.272 107 L C 0.633 177.483 176.870 -0.033 0.000 1.174 107 L CA 0.501 55.324 54.840 -0.028 0.000 0.869 107 L CB 0.494 42.547 42.059 -0.009 0.000 1.130 107 L HN 0.162 nan 8.230 nan 0.000 0.474 108 T N 7.201 121.737 114.554 -0.030 0.000 2.780 108 T HA 0.588 4.938 4.350 -0.001 0.000 0.294 108 T C -0.075 174.622 174.700 -0.004 0.000 0.949 108 T CA -0.000 62.076 62.100 -0.039 0.000 1.074 108 T CB 0.278 69.121 68.868 -0.042 0.000 0.910 108 T HN 0.565 nan 8.240 nan 0.000 0.501 109 I N -0.354 120.214 120.570 -0.003 0.000 3.042 109 I HA 0.785 4.954 4.170 -0.001 0.000 0.310 109 I C -0.474 175.662 176.117 0.032 0.000 1.117 109 I CA -0.866 60.454 61.300 0.034 0.000 1.003 109 I CB 2.274 40.337 38.000 0.105 0.000 1.228 109 I HN 0.349 nan 8.210 nan 0.000 0.443 110 T N 3.927 118.509 114.554 0.048 0.000 2.829 110 T HA 0.744 5.094 4.350 -0.001 0.000 0.280 110 T C -0.420 174.339 174.700 0.098 0.000 0.999 110 T CA -0.274 61.882 62.100 0.093 0.000 0.983 110 T CB 1.242 70.142 68.868 0.054 0.000 0.968 110 T HN 0.481 nan 8.240 nan 0.000 0.446 111 I N 2.079 122.756 120.570 0.179 0.000 2.478 111 I HA 0.280 4.449 4.170 -0.001 0.000 0.287 111 I C -0.670 175.446 176.117 -0.002 0.000 1.042 111 I CA -0.767 60.581 61.300 0.081 0.000 1.067 111 I CB 1.917 40.000 38.000 0.139 0.000 1.233 111 I HN 0.596 nan 8.210 nan 0.000 0.431 112 D N 4.544 124.927 120.400 -0.028 0.000 2.945 112 D HA -0.181 4.458 4.640 -0.001 0.000 0.225 112 D C 1.091 177.375 176.300 -0.026 0.000 1.158 112 D CA 1.869 55.843 54.000 -0.043 0.000 0.805 112 D CB -1.124 39.628 40.800 -0.081 0.000 1.098 112 D HN 1.153 nan 8.370 nan 0.000 0.426 113 G N -1.203 107.596 108.800 -0.001 0.000 2.179 113 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.260 113 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.260 113 G C 0.293 175.211 174.900 0.030 0.000 0.977 113 G CA 0.270 45.376 45.100 0.011 0.000 0.641 113 G HN 0.555 nan 8.290 nan 0.000 0.533 114 I N 2.660 123.259 120.570 0.047 0.000 2.354 114 I HA 0.388 4.558 4.170 -0.001 0.000 0.292 114 I C -1.935 174.338 176.117 0.260 0.000 0.989 114 I CA -2.624 58.739 61.300 0.105 0.000 1.188 114 I CB 2.100 40.107 38.000 0.012 0.000 1.342 114 I HN -0.118 nan 8.210 nan 0.000 0.457 115 P HA 0.330 nan 4.420 nan 0.000 0.278 115 P C -0.421 176.943 177.300 0.107 0.000 1.238 115 P CA -0.103 63.082 63.100 0.143 0.000 0.794 115 P CB 1.623 33.352 31.700 0.048 0.000 0.955 116 G N 1.180 109.860 108.800 -0.199 0.000 2.690 116 G HA2 0.526 4.486 3.960 -0.001 0.000 0.291 116 G HA3 0.526 4.486 3.960 -0.001 0.000 0.291 116 G C -1.766 172.901 174.900 -0.389 0.000 1.403 116 G CA -0.695 44.003 45.100 -0.669 0.000 0.864 116 G HN 0.526 nan 8.290 nan 0.000 0.480 117 K N 0.934 121.125 120.400 -0.348 0.000 2.244 117 K HA 0.515 4.835 4.320 -0.001 0.000 0.260 117 K C -0.337 176.155 176.600 -0.179 0.000 0.951 117 K CA -0.777 55.390 56.287 -0.201 0.000 0.826 117 K CB 1.433 33.842 32.500 -0.152 0.000 1.108 117 K HN 0.391 nan 8.250 nan 0.000 0.433 118 I N 4.933 125.432 120.570 -0.119 0.000 2.517 118 I HA -0.070 4.099 4.170 -0.001 0.000 0.285 118 I C 0.920 176.976 176.117 -0.101 0.000 1.106 118 I CA -0.143 61.092 61.300 -0.108 0.000 1.402 118 I CB 1.098 39.028 38.000 -0.116 0.000 1.399 118 I HN 0.525 nan 8.210 nan 0.000 0.535 119 V N 4.457 124.316 119.914 -0.092 0.000 3.212 119 V HA 0.077 4.196 4.120 -0.001 0.000 0.244 119 V C 0.519 176.575 176.094 -0.064 0.000 1.151 119 V CA 0.936 63.193 62.300 -0.071 0.000 1.119 119 V CB 0.554 32.343 31.823 -0.058 0.000 0.838 119 V HN 0.908 nan 8.190 nan 0.000 0.470 120 S N -0.608 115.048 115.700 -0.073 0.000 2.611 120 S HA 0.654 5.124 4.470 -0.001 0.000 0.270 120 S C -1.629 172.917 174.600 -0.090 0.000 1.131 120 S CA -0.693 57.465 58.200 -0.070 0.000 0.826 120 S CB 1.791 64.963 63.200 -0.047 0.000 1.095 120 S HN -0.012 nan 8.310 nan 0.000 0.461 121 I N 2.309 122.827 120.570 -0.087 0.000 2.439 121 I HA 0.549 4.718 4.170 -0.001 0.000 0.285 121 I C -0.743 175.337 176.117 -0.062 0.000 1.021 121 I CA -0.353 60.889 61.300 -0.098 0.000 1.091 121 I CB 1.884 39.807 38.000 -0.128 0.000 1.242 121 I HN 0.605 nan 8.210 nan 0.000 0.439 122 N N 4.569 123.240 118.700 -0.048 0.000 2.371 122 N HA 0.485 5.225 4.740 -0.001 0.000 0.291 122 N C -0.223 175.274 175.510 -0.021 0.000 1.053 122 N CA -0.067 52.965 53.050 -0.030 0.000 0.870 122 N CB 2.357 40.832 38.487 -0.020 0.000 1.503 122 N HN 0.722 nan 8.380 nan 0.000 0.485 123 S N 1.460 117.149 115.700 -0.018 0.000 4.112 123 S HA -0.260 4.209 4.470 -0.001 0.000 0.602 123 S C 1.086 175.679 174.600 -0.011 0.000 1.939 123 S CA 1.286 59.479 58.200 -0.011 0.000 4.230 123 S CB -1.137 62.061 63.200 -0.003 0.000 0.245 123 S HN 0.790 nan 8.310 nan 0.000 0.530 124 G N 1.300 110.101 108.800 0.000 0.000 3.820 124 G HA2 0.535 4.494 3.960 -0.001 0.000 0.293 124 G HA3 0.535 4.494 3.960 -0.001 0.000 0.293 124 G C -0.134 174.779 174.900 0.022 0.000 1.152 124 G CA -0.289 44.817 45.100 0.010 0.000 0.921 124 G HN 0.429 nan 8.290 nan 0.000 0.544 125 R N -0.525 119.980 120.500 0.008 0.000 2.621 125 R HA 0.555 4.894 4.340 -0.001 0.000 0.292 125 R C -1.123 175.165 176.300 -0.020 0.000 0.969 125 R CA -0.489 55.624 56.100 0.021 0.000 0.887 125 R CB 2.883 33.200 30.300 0.028 0.000 1.180 125 R HN 0.005 nan 8.270 nan 0.000 0.450 126 V N 4.325 124.232 119.914 -0.012 0.000 2.370 126 V HA 0.313 4.432 4.120 -0.001 0.000 0.283 126 V C -0.578 175.516 176.094 0.001 0.000 1.023 126 V CA -0.815 61.422 62.300 -0.105 0.000 0.857 126 V CB 1.448 33.025 31.823 -0.409 0.000 0.985 126 V HN 0.514 nan 8.190 nan 0.000 0.443 127 L N 7.048 128.255 121.223 -0.027 0.000 2.281 127 L HA 0.547 4.887 4.340 -0.001 0.000 0.285 127 L C -0.337 176.525 176.870 -0.015 0.000 1.074 127 L CA 0.535 55.379 54.840 0.007 0.000 0.817 127 L CB 1.211 43.267 42.059 -0.005 0.000 1.168 127 L HN 0.474 nan 8.230 nan 0.000 0.434 128 V N 4.402 124.324 119.914 0.013 0.000 2.487 128 V HA 0.369 4.488 4.120 -0.001 0.000 0.298 128 V C -0.729 175.249 176.094 -0.193 0.000 1.028 128 V CA -0.804 61.422 62.300 -0.123 0.000 0.860 128 V CB 1.702 33.441 31.823 -0.140 0.000 0.991 128 V HN 0.636 nan 8.190 nan 0.000 0.427 129 D N 3.179 123.421 120.400 -0.265 0.000 2.317 129 D HA 0.371 5.010 4.640 -0.001 0.000 0.234 129 D C 0.106 176.226 176.300 -0.301 0.000 1.112 129 D CA -0.302 53.604 54.000 -0.156 0.000 0.840 129 D CB 1.212 41.961 40.800 -0.085 0.000 1.078 129 D HN 0.384 nan 8.370 nan 0.000 0.486 130 F N 1.499 121.457 119.950 0.013 0.000 2.765 130 F HA 0.162 4.688 4.527 -0.001 0.000 0.302 130 F C 1.379 177.186 175.800 0.011 0.000 1.111 130 F CA -0.499 57.507 58.000 0.009 0.000 1.359 130 F CB -0.075 38.933 39.000 0.013 0.000 1.097 130 F HN 0.134 nan 8.300 nan 0.000 0.577 131 N N 0.294 119.072 118.700 0.131 0.000 2.415 131 N HA -0.083 4.656 4.740 -0.001 0.000 0.248 131 N C -0.069 175.487 175.510 0.076 0.000 1.271 131 N CA -0.072 53.044 53.050 0.110 0.000 0.913 131 N CB 0.191 38.732 38.487 0.090 0.000 1.129 131 N HN 0.245 nan 8.380 nan 0.000 0.444 132 H N 0.423 119.507 119.070 0.023 0.000 3.115 132 H HA -0.118 4.438 4.556 -0.001 0.000 0.324 132 H C 1.307 176.589 175.328 -0.077 0.000 1.007 132 H CA 0.746 56.780 56.048 -0.023 0.000 1.385 132 H CB 0.611 30.377 29.762 0.007 0.000 1.351 132 H HN 0.637 nan 8.280 nan 0.000 0.592 133 E N 3.304 123.297 120.200 -0.344 0.000 2.147 133 E HA -0.189 4.161 4.350 -0.001 0.000 0.199 133 E C 0.964 177.518 176.600 -0.077 0.000 1.005 133 E CA 1.790 58.063 56.400 -0.212 0.000 0.810 133 E CB -0.010 29.486 29.700 -0.340 0.000 0.736 133 E HN 0.760 nan 8.360 nan 0.000 0.460 134 L N 0.362 121.634 121.223 0.082 0.000 2.653 134 L HA 0.351 4.690 4.340 -0.001 0.000 0.231 134 L C 0.512 177.424 176.870 0.070 0.000 1.153 134 L CA -0.416 54.382 54.840 -0.069 0.000 0.933 134 L CB 0.158 41.937 42.059 -0.467 0.000 1.175 134 L HN 0.059 nan 8.230 nan 0.000 0.473 135 A N 0.267 123.164 122.820 0.129 0.000 2.511 135 A HA 0.406 4.726 4.320 -0.001 0.000 0.242 135 A C 1.510 179.135 177.584 0.068 0.000 1.069 135 A CA 0.738 52.840 52.037 0.109 0.000 0.763 135 A CB -0.100 18.971 19.000 0.117 0.000 1.001 135 A HN 0.605 nan 8.150 nan 0.000 0.498 136 G N 1.322 110.160 108.800 0.064 0.000 2.189 136 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.267 136 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.267 136 G C 0.264 175.190 174.900 0.044 0.000 0.975 136 G CA 0.965 46.093 45.100 0.046 0.000 0.644 136 G HN 0.849 nan 8.290 nan 0.000 0.537 137 K N 0.567 121.000 120.400 0.055 0.000 2.130 137 K HA 0.435 4.755 4.320 -0.001 0.000 0.268 137 K C 0.058 176.704 176.600 0.076 0.000 0.983 137 K CA -0.593 55.725 56.287 0.051 0.000 0.893 137 K CB 1.569 34.082 32.500 0.021 0.000 1.066 137 K HN 0.305 nan 8.250 nan 0.000 0.450 138 E N 2.461 122.703 120.200 0.071 0.000 2.289 138 E HA 0.170 4.520 4.350 -0.001 0.000 0.278 138 E C -0.915 175.761 176.600 0.127 0.000 1.032 138 E CA -0.634 55.820 56.400 0.090 0.000 0.854 138 E CB 0.914 30.656 29.700 0.070 0.000 1.046 138 E HN 0.357 nan 8.360 nan 0.000 0.409 139 V N 1.019 121.040 119.914 0.178 0.000 2.823 139 V HA 0.607 4.726 4.120 -0.001 0.000 0.312 139 V C -0.937 175.313 176.094 0.261 0.000 1.072 139 V CA -1.053 61.404 62.300 0.261 0.000 0.937 139 V CB 1.837 33.897 31.823 0.395 0.000 1.013 139 V HN 0.564 nan 8.190 nan 0.000 0.430 140 K N 2.854 123.397 120.400 0.238 0.000 2.244 140 K HA 0.650 4.969 4.320 -0.001 0.000 0.260 140 K C -1.916 174.771 176.600 0.144 0.000 0.951 140 K CA -0.426 55.992 56.287 0.218 0.000 0.826 140 K CB 2.161 34.768 32.500 0.178 0.000 1.108 140 K HN 0.765 nan 8.250 nan 0.000 0.433 141 Y N 1.196 121.601 120.300 0.174 0.000 2.350 141 Y HA 0.251 4.801 4.550 -0.001 0.000 0.338 141 Y C 0.164 176.152 175.900 0.147 0.000 0.961 141 Y CA -0.858 57.325 58.100 0.139 0.000 1.100 141 Y CB 1.623 40.110 38.460 0.045 0.000 1.179 141 Y HN 0.393 nan 8.280 nan 0.000 0.454 142 R N 4.652 125.336 120.500 0.307 0.000 2.316 142 R HA 0.440 4.779 4.340 -0.001 0.000 0.314 142 R C -1.426 175.030 176.300 0.259 0.000 1.069 142 R CA -0.103 56.139 56.100 0.238 0.000 0.959 142 R CB 0.147 30.576 30.300 0.215 0.000 0.987 142 R HN 0.828 nan 8.270 nan 0.000 0.446 143 I N 3.255 123.940 120.570 0.191 0.000 2.582 143 I HA 0.375 4.545 4.170 -0.001 0.000 0.292 143 I C -1.457 174.725 176.117 0.109 0.000 1.066 143 I CA -0.536 60.864 61.300 0.167 0.000 1.053 143 I CB 1.708 39.771 38.000 0.104 0.000 1.241 143 I HN 0.654 nan 8.210 nan 0.000 0.421 144 K N 7.767 128.228 120.400 0.102 0.000 2.443 144 K HA 0.539 4.859 4.320 -0.001 0.000 0.252 144 K C -1.556 175.076 176.600 0.055 0.000 0.933 144 K CA -0.645 55.682 56.287 0.066 0.000 0.792 144 K CB 1.513 34.047 32.500 0.056 0.000 1.185 144 K HN 0.642 nan 8.250 nan 0.000 0.425 145 I N 5.215 125.806 120.570 0.036 0.000 2.308 145 I HA 0.024 4.194 4.170 -0.001 0.000 0.293 145 I C 1.197 177.325 176.117 0.019 0.000 1.078 145 I CA -0.324 60.991 61.300 0.025 0.000 1.292 145 I CB 1.038 39.047 38.000 0.016 0.000 1.423 145 I HN 0.679 nan 8.210 nan 0.000 0.493 146 E N 5.735 125.945 120.200 0.017 0.000 2.046 146 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 146 E C 0.334 176.938 176.600 0.006 0.000 0.982 146 E CA 1.027 57.434 56.400 0.011 0.000 0.800 146 E CB 0.196 29.901 29.700 0.008 0.000 0.756 146 E HN 0.813 nan 8.360 nan 0.000 0.449 147 E N -1.474 118.727 120.200 0.002 0.000 2.416 147 E HA 0.404 4.753 4.350 -0.001 0.000 0.280 147 E C -1.211 175.386 176.600 -0.005 0.000 1.055 147 E CA -0.622 55.778 56.400 -0.000 0.000 0.825 147 E CB 1.420 31.119 29.700 -0.001 0.000 1.312 147 E HN -0.220 nan 8.360 nan 0.000 0.452 148 V N 1.499 121.412 119.914 -0.001 0.000 2.394 148 V HA 0.283 4.403 4.120 -0.001 0.000 0.282 148 V C -0.299 175.795 176.094 -0.000 0.000 1.031 148 V CA -0.754 61.546 62.300 -0.001 0.000 0.881 148 V CB 1.425 33.253 31.823 0.008 0.000 0.982 148 V HN 0.530 nan 8.190 nan 0.000 0.451 149 V N 4.939 124.850 119.914 -0.006 0.000 2.334 149 V HA 0.317 4.436 4.120 -0.001 0.000 0.267 149 V C 0.295 176.400 176.094 0.018 0.000 1.040 149 V CA -0.336 61.964 62.300 -0.002 0.000 0.866 149 V CB 0.891 32.702 31.823 -0.020 0.000 1.019 149 V HN 1.089 nan 8.190 nan 0.000 0.468 150 D N 1.407 121.820 120.400 0.021 0.000 2.469 150 D HA 0.043 4.683 4.640 -0.001 0.000 0.213 150 D C 0.299 176.615 176.300 0.027 0.000 1.135 150 D CA -0.239 53.779 54.000 0.030 0.000 0.834 150 D CB 0.248 41.064 40.800 0.026 0.000 1.009 150 D HN 0.623 nan 8.370 nan 0.000 0.507 151 D N 0.903 121.316 120.400 0.021 0.000 2.177 151 D HA 0.126 4.766 4.640 -0.001 0.000 0.247 151 D C 0.621 176.934 176.300 0.021 0.000 1.063 151 D CA -0.557 53.454 54.000 0.018 0.000 0.867 151 D CB 2.411 43.218 40.800 0.011 0.000 1.168 151 D HN -0.175 nan 8.370 nan 0.000 0.445 152 K N 1.483 121.894 120.400 0.019 0.000 2.044 152 K HA -0.240 4.079 4.320 -0.001 0.000 0.210 152 K C 2.055 178.663 176.600 0.014 0.000 1.049 152 K CA 1.545 57.843 56.287 0.018 0.000 0.927 152 K CB -0.051 32.454 32.500 0.008 0.000 0.713 152 K HN 0.446 nan 8.250 nan 0.000 0.443 153 K N 0.959 121.363 120.400 0.006 0.000 2.032 153 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 153 K C 1.739 178.344 176.600 0.008 0.000 1.048 153 K CA 1.564 57.852 56.287 0.001 0.000 0.927 153 K CB -0.016 32.483 32.500 -0.001 0.000 0.712 153 K HN 0.151 nan 8.250 nan 0.000 0.441 154 N N 0.681 119.388 118.700 0.011 0.000 2.354 154 N HA -0.053 4.687 4.740 -0.001 0.000 0.179 154 N C 1.955 177.475 175.510 0.018 0.000 1.021 154 N CA 0.810 53.867 53.050 0.012 0.000 0.887 154 N CB 0.015 38.507 38.487 0.007 0.000 0.974 154 N HN 0.255 nan 8.380 nan 0.000 0.437 155 I N 0.731 121.319 120.570 0.030 0.000 2.163 155 I HA -0.245 3.925 4.170 -0.001 0.000 0.243 155 I C 2.176 178.336 176.117 0.072 0.000 1.085 155 I CA 0.934 62.268 61.300 0.057 0.000 1.347 155 I CB -0.214 37.840 38.000 0.091 0.000 1.044 155 I HN -0.105 nan 8.210 nan 0.000 0.408 156 V N 0.820 120.766 119.914 0.053 0.000 2.295 156 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 156 V C 2.424 178.547 176.094 0.048 0.000 1.049 156 V CA 1.852 64.179 62.300 0.045 0.000 1.024 156 V CB -0.677 31.147 31.823 0.001 0.000 0.648 156 V HN 0.376 nan 8.190 nan 0.000 0.447 157 K N -0.311 120.108 120.400 0.032 0.000 2.044 157 K HA -0.210 4.109 4.320 -0.001 0.000 0.210 157 K C 2.178 178.807 176.600 0.047 0.000 1.049 157 K CA 1.660 57.968 56.287 0.035 0.000 0.927 157 K CB -0.215 32.298 32.500 0.022 0.000 0.713 157 K HN 0.442 nan 8.250 nan 0.000 0.443 158 E N 0.660 120.880 120.200 0.033 0.000 2.152 158 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 158 E C 2.088 178.717 176.600 0.049 0.000 0.983 158 E CA 0.776 57.184 56.400 0.014 0.000 0.818 158 E CB -0.119 29.557 29.700 -0.040 0.000 0.758 158 E HN 0.351 nan 8.360 nan 0.000 0.467 159 I N 0.675 121.309 120.570 0.106 0.000 2.226 159 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 159 I C 2.391 178.680 176.117 0.286 0.000 1.100 159 I CA 0.701 62.140 61.300 0.232 0.000 1.374 159 I CB -0.225 37.945 38.000 0.283 0.000 1.057 159 I HN -0.076 nan 8.210 nan 0.000 0.413 160 V N 0.915 120.946 119.914 0.195 0.000 2.287 160 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 160 V C 2.400 178.603 176.094 0.181 0.000 1.053 160 V CA 1.918 64.336 62.300 0.197 0.000 1.027 160 V CB -0.690 31.223 31.823 0.150 0.000 0.646 160 V HN 0.407 nan 8.190 nan 0.000 0.447 161 K N -0.632 119.842 120.400 0.123 0.000 2.097 161 K HA -0.137 4.183 4.320 -0.001 0.000 0.205 161 K C 2.179 178.820 176.600 0.069 0.000 1.050 161 K CA 1.574 57.913 56.287 0.087 0.000 0.938 161 K CB -0.271 32.260 32.500 0.051 0.000 0.718 161 K HN 0.415 nan 8.250 nan 0.000 0.442 162 M N -0.035 119.604 119.600 0.064 0.000 2.108 162 M HA -0.234 4.246 4.480 -0.001 0.000 0.261 162 M C 1.463 177.720 176.300 -0.071 0.000 1.066 162 M CA 1.855 57.141 55.300 -0.023 0.000 1.107 162 M CB -0.039 32.537 32.600 -0.040 0.000 1.356 162 M HN 0.105 nan 8.290 nan 0.000 0.406 163 Y N -1.048 119.285 120.300 0.055 0.000 2.397 163 Y HA 0.112 4.662 4.550 -0.001 0.000 0.292 163 Y C 0.397 176.322 175.900 0.042 0.000 1.115 163 Y CA 0.339 58.471 58.100 0.054 0.000 1.208 163 Y CB 0.625 39.124 38.460 0.065 0.000 1.046 163 Y HN -0.091 nan 8.280 nan 0.000 0.552 164 V N 1.153 121.179 119.914 0.187 0.000 2.454 164 V HA 0.195 4.315 4.120 -0.001 0.000 0.267 164 V C -2.100 174.056 176.094 0.103 0.000 0.993 164 V CA -1.396 60.980 62.300 0.127 0.000 0.836 164 V CB 1.411 33.306 31.823 0.121 0.000 1.055 164 V HN -0.061 nan 8.190 nan 0.000 0.452 165 P HA -0.142 nan 4.420 nan 0.000 0.217 165 P C 1.387 178.733 177.300 0.075 0.000 1.148 165 P CA 1.236 64.364 63.100 0.046 0.000 0.828 165 P CB 0.192 31.892 31.700 -0.000 0.000 0.783 166 R N -0.933 119.632 120.500 0.109 0.000 2.189 166 R HA 0.031 4.370 4.340 -0.001 0.000 0.223 166 R C 1.106 177.577 176.300 0.284 0.000 1.092 166 R CA 0.540 56.738 56.100 0.163 0.000 0.989 166 R CB -1.232 29.172 30.300 0.174 0.000 0.876 166 R HN 0.226 nan 8.270 nan 0.000 0.457 167 L N 2.130 123.484 121.223 0.218 0.000 2.533 167 L HA 0.106 4.445 4.340 -0.001 0.000 0.239 167 L C 0.766 177.711 176.870 0.126 0.000 1.376 167 L CA -0.140 54.800 54.840 0.166 0.000 1.240 167 L CB -0.106 42.009 42.059 0.094 0.000 1.487 167 L HN 0.261 nan 8.230 nan 0.000 0.419 168 S N -2.414 113.370 115.700 0.140 0.000 2.527 168 S HA 0.030 4.500 4.470 -0.001 0.000 0.222 168 S C 0.636 175.283 174.600 0.079 0.000 0.985 168 S CA -0.029 58.227 58.200 0.095 0.000 0.921 168 S CB 0.202 63.452 63.200 0.084 0.000 0.772 168 S HN 0.426 nan 8.310 nan 0.000 0.529 169 D N 2.314 122.767 120.400 0.089 0.000 2.513 169 D HA 0.304 4.944 4.640 -0.001 0.000 0.295 169 D C -0.522 175.800 176.300 0.036 0.000 1.202 169 D CA -0.129 53.908 54.000 0.063 0.000 0.849 169 D CB 1.714 42.562 40.800 0.079 0.000 1.116 169 D HN 0.351 nan 8.370 nan 0.000 0.502 170 V N -1.129 118.801 119.914 0.027 0.000 2.612 170 V HA 0.513 4.632 4.120 -0.001 0.000 0.301 170 V C 0.072 176.168 176.094 0.004 0.000 1.046 170 V CA -0.890 61.415 62.300 0.008 0.000 0.946 170 V CB 2.388 34.224 31.823 0.021 0.000 1.003 170 V HN 0.066 nan 8.190 nan 0.000 0.459 171 K N 3.117 123.513 120.400 -0.008 0.000 2.262 171 K HA 0.626 4.946 4.320 -0.001 0.000 0.282 171 K C -1.174 175.413 176.600 -0.023 0.000 1.066 171 K CA -0.449 55.831 56.287 -0.011 0.000 0.901 171 K CB 1.273 33.766 32.500 -0.013 0.000 1.089 171 K HN 0.731 nan 8.250 nan 0.000 0.476 172 V N 4.080 123.980 119.914 -0.022 0.000 2.435 172 V HA 0.363 4.482 4.120 -0.001 0.000 0.290 172 V C -0.543 175.531 176.094 -0.034 0.000 1.030 172 V CA -0.644 61.634 62.300 -0.037 0.000 0.881 172 V CB 1.836 33.641 31.823 -0.030 0.000 0.983 172 V HN 0.875 nan 8.190 nan 0.000 0.445 173 T N 5.867 120.394 114.554 -0.045 0.000 2.840 173 T HA 0.547 4.896 4.350 -0.001 0.000 0.287 173 T C -0.487 174.188 174.700 -0.043 0.000 0.991 173 T CA -0.360 61.719 62.100 -0.036 0.000 0.964 173 T CB 1.118 69.967 68.868 -0.032 0.000 0.954 173 T HN 0.293 nan 8.240 nan 0.000 0.438 174 I N 3.186 123.737 120.570 -0.033 0.000 2.342 174 I HA 0.439 4.608 4.170 -0.001 0.000 0.291 174 I C 0.524 176.625 176.117 -0.027 0.000 1.010 174 I CA -0.464 60.817 61.300 -0.032 0.000 1.308 174 I CB 0.910 38.896 38.000 -0.023 0.000 1.400 174 I HN 0.558 nan 8.210 nan 0.000 0.488 175 R N 6.143 126.626 120.500 -0.029 0.000 2.487 175 R HA 0.263 4.602 4.340 -0.001 0.000 0.288 175 R C -0.480 175.807 176.300 -0.022 0.000 1.394 175 R CA -0.406 55.680 56.100 -0.023 0.000 1.155 175 R CB 0.222 30.508 30.300 -0.024 0.000 1.156 175 R HN 0.626 nan 8.270 nan 0.000 0.553 176 N N 2.856 121.546 118.700 -0.018 0.000 2.724 176 N HA -0.267 4.472 4.740 -0.001 0.000 0.293 176 N C 0.487 175.986 175.510 -0.018 0.000 1.090 176 N CA 1.429 54.470 53.050 -0.015 0.000 0.793 176 N CB -0.245 38.234 38.487 -0.012 0.000 0.958 176 N HN 1.100 nan 8.380 nan 0.000 0.575 177 G N -0.134 108.654 108.800 -0.020 0.000 2.258 177 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.233 177 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.233 177 G C 0.175 175.056 174.900 -0.031 0.000 1.006 177 G CA 0.515 45.602 45.100 -0.023 0.000 0.620 177 G HN 0.510 nan 8.290 nan 0.000 0.511 178 T N 1.170 115.703 114.554 -0.035 0.000 2.771 178 T HA 0.564 4.913 4.350 -0.001 0.000 0.281 178 T C -0.035 174.628 174.700 -0.062 0.000 0.982 178 T CA -0.263 61.808 62.100 -0.048 0.000 0.978 178 T CB 2.433 71.275 68.868 -0.043 0.000 0.930 178 T HN 0.479 nan 8.240 nan 0.000 0.447 179 V N 4.734 124.595 119.914 -0.088 0.000 2.318 179 V HA 0.369 4.489 4.120 -0.001 0.000 0.271 179 V C 0.338 176.332 176.094 -0.166 0.000 1.030 179 V CA -0.707 61.524 62.300 -0.116 0.000 0.844 179 V CB 0.850 32.600 31.823 -0.123 0.000 1.015 179 V HN 0.690 nan 8.190 nan 0.000 0.460 180 K N 5.943 126.263 120.400 -0.134 0.000 2.211 180 K HA 0.648 4.968 4.320 -0.001 0.000 0.275 180 K C -1.071 175.436 176.600 -0.155 0.000 1.024 180 K CA -0.527 55.675 56.287 -0.142 0.000 0.887 180 K CB 0.958 33.408 32.500 -0.083 0.000 1.084 180 K HN 0.635 nan 8.250 nan 0.000 0.463 181 I N 4.180 124.623 120.570 -0.211 0.000 2.448 181 I HA 0.192 4.362 4.170 -0.001 0.000 0.281 181 I C -0.637 175.448 176.117 -0.053 0.000 1.027 181 I CA -0.663 60.538 61.300 -0.165 0.000 1.111 181 I CB 1.842 39.657 38.000 -0.309 0.000 1.236 181 I HN 0.554 nan 8.210 nan 0.000 0.452 182 E N 6.717 126.900 120.200 -0.029 0.000 2.200 182 E HA 0.510 4.860 4.350 -0.001 0.000 0.283 182 E C -0.906 175.681 176.600 -0.021 0.000 1.015 182 E CA -0.529 55.861 56.400 -0.016 0.000 0.819 182 E CB 1.820 31.505 29.700 -0.025 0.000 1.081 182 E HN 0.452 nan 8.360 nan 0.000 0.397 183 L N 4.971 126.173 121.223 -0.036 0.000 2.343 183 L HA 0.441 4.781 4.340 -0.001 0.000 0.275 183 L C -1.839 174.920 176.870 -0.186 0.000 1.056 183 L CA -2.238 52.542 54.840 -0.099 0.000 0.804 183 L CB 0.649 42.648 42.059 -0.100 0.000 1.203 183 L HN 0.357 nan 8.230 nan 0.000 0.440 184 P HA -0.010 nan 4.420 nan 0.000 0.270 184 P C -0.061 177.018 177.300 -0.368 0.000 1.227 184 P CA -0.274 62.621 63.100 -0.341 0.000 0.788 184 P CB 0.475 31.816 31.700 -0.598 0.000 0.926 185 E N 0.784 120.879 120.200 -0.176 0.000 2.160 185 E HA -0.233 4.117 4.350 -0.001 0.000 0.195 185 E C 1.558 178.182 176.600 0.040 0.000 0.991 185 E CA 1.665 58.018 56.400 -0.078 0.000 0.810 185 E CB -1.386 28.341 29.700 0.044 0.000 0.742 185 E HN 0.593 nan 8.360 nan 0.000 0.466 186 F N -0.094 119.914 119.950 0.097 0.000 2.615 186 F HA 0.458 4.984 4.527 -0.001 0.000 0.297 186 F C 2.213 178.163 175.800 0.251 0.000 1.124 186 F CA 0.101 58.227 58.000 0.210 0.000 1.451 186 F CB -0.560 38.492 39.000 0.086 0.000 1.103 186 F HN 0.088 nan 8.300 nan 0.000 0.569 187 A N 1.905 124.502 122.820 -0.372 0.000 1.927 187 A HA -0.146 4.174 4.320 -0.001 0.000 0.220 187 A C -0.057 177.467 177.584 -0.100 0.000 1.185 187 A CA 1.871 53.763 52.037 -0.242 0.000 0.639 187 A CB -2.155 16.638 19.000 -0.346 0.000 0.820 187 A HN 0.367 nan 8.150 nan 0.000 0.451 188 P HA -0.089 nan 4.420 nan 0.000 0.225 188 P C 0.569 177.664 177.300 -0.342 0.000 1.148 188 P CA 0.864 63.763 63.100 -0.334 0.000 0.779 188 P CB -0.166 31.211 31.700 -0.538 0.000 0.780 189 F N -1.904 118.083 119.950 0.062 0.000 2.765 189 F HA 0.193 4.719 4.527 -0.001 0.000 0.302 189 F C 1.214 177.062 175.800 0.081 0.000 1.111 189 F CA -0.397 57.656 58.000 0.088 0.000 1.359 189 F CB -0.594 38.474 39.000 0.112 0.000 1.097 189 F HN -0.235 nan 8.300 nan 0.000 0.577 190 I N 3.640 124.330 120.570 0.200 0.000 2.556 190 I HA 0.057 4.226 4.170 -0.001 0.000 0.284 190 I C -1.819 174.348 176.117 0.083 0.000 1.114 190 I CA -1.889 59.500 61.300 0.147 0.000 1.418 190 I CB 0.272 38.348 38.000 0.127 0.000 1.394 190 I HN -0.223 nan 8.210 nan 0.000 0.552 191 P HA -0.081 nan 4.420 nan 0.000 0.260 191 P C -0.405 176.914 177.300 0.031 0.000 1.185 191 P CA 0.389 63.520 63.100 0.052 0.000 0.763 191 P CB 0.163 31.894 31.700 0.052 0.000 0.776 192 N N 1.137 119.846 118.700 0.015 0.000 2.721 192 N HA -0.221 4.519 4.740 -0.001 0.000 0.249 192 N C 0.942 176.439 175.510 -0.021 0.000 1.072 192 N CA 0.346 53.394 53.050 -0.002 0.000 0.710 192 N CB -1.137 37.355 38.487 0.008 0.000 0.993 192 N HN 0.396 nan 8.380 nan 0.000 0.547 193 I N 1.051 121.600 120.570 -0.034 0.000 2.315 193 I HA -0.297 3.873 4.170 -0.001 0.000 0.251 193 I C 2.235 178.268 176.117 -0.140 0.000 1.125 193 I CA 1.872 63.125 61.300 -0.079 0.000 1.392 193 I CB 0.118 38.064 38.000 -0.091 0.000 1.065 193 I HN 0.195 nan 8.210 nan 0.000 0.424 194 Q N -0.348 119.382 119.800 -0.116 0.000 2.079 194 Q HA -0.131 4.208 4.340 -0.001 0.000 0.200 194 Q C 2.297 178.223 176.000 -0.123 0.000 0.974 194 Q CA 2.162 57.883 55.803 -0.136 0.000 0.840 194 Q CB -0.975 27.709 28.738 -0.090 0.000 0.898 194 Q HN 0.494 nan 8.270 nan 0.000 0.430 195 T N 1.664 116.172 114.554 -0.077 0.000 2.708 195 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 195 T C 1.888 176.545 174.700 -0.072 0.000 1.037 195 T CA 1.593 63.661 62.100 -0.054 0.000 1.146 195 T CB -0.329 68.529 68.868 -0.017 0.000 0.865 195 T HN 0.426 nan 8.240 nan 0.000 0.435 196 A N 1.793 124.572 122.820 -0.068 0.000 1.892 196 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 196 A C 2.250 179.728 177.584 -0.176 0.000 1.188 196 A CA 1.987 53.984 52.037 -0.067 0.000 0.631 196 A CB -0.551 18.433 19.000 -0.027 0.000 0.822 196 A HN 0.491 nan 8.150 nan 0.000 0.447 197 K N -0.799 119.422 120.400 -0.299 0.000 2.009 197 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 197 K C 2.169 178.641 176.600 -0.213 0.000 1.049 197 K CA 1.994 57.949 56.287 -0.553 0.000 0.929 197 K CB -0.391 31.563 32.500 -0.910 0.000 0.714 197 K HN 0.578 nan 8.250 nan 0.000 0.440 198 M N 0.480 119.992 119.600 -0.146 0.000 2.082 198 M HA -0.218 4.261 4.480 -0.001 0.000 0.258 198 M C 2.501 178.746 176.300 -0.092 0.000 1.069 198 M CA 1.870 57.133 55.300 -0.062 0.000 1.102 198 M CB -0.650 31.917 32.600 -0.055 0.000 1.336 198 M HN 0.229 nan 8.290 nan 0.000 0.404 199 A N 0.855 123.576 122.820 -0.166 0.000 1.883 199 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 199 A C 2.153 179.409 177.584 -0.547 0.000 1.186 199 A CA 1.719 53.563 52.037 -0.323 0.000 0.624 199 A CB -0.981 17.810 19.000 -0.348 0.000 0.822 199 A HN 0.461 nan 8.150 nan 0.000 0.444 200 I N -0.305 119.976 120.570 -0.481 0.000 2.163 200 I HA -0.327 3.842 4.170 -0.001 0.000 0.243 200 I C 3.020 179.104 176.117 -0.054 0.000 1.085 200 I CA 1.172 62.302 61.300 -0.285 0.000 1.347 200 I CB -0.366 37.674 38.000 0.067 0.000 1.044 200 I HN 0.382 nan 8.210 nan 0.000 0.408 201 A N 0.808 123.674 122.820 0.077 0.000 1.883 201 A HA -0.293 4.027 4.320 -0.001 0.000 0.217 201 A C 2.043 179.621 177.584 -0.009 0.000 1.186 201 A CA 2.501 54.577 52.037 0.065 0.000 0.624 201 A CB -1.225 17.865 19.000 0.150 0.000 0.822 201 A HN 0.536 nan 8.150 nan 0.000 0.444 202 N N -1.016 117.660 118.700 -0.040 0.000 2.104 202 N HA -0.195 4.544 4.740 -0.001 0.000 0.190 202 N C 1.871 177.358 175.510 -0.038 0.000 1.024 202 N CA 1.336 54.362 53.050 -0.041 0.000 0.853 202 N CB -0.138 38.321 38.487 -0.046 0.000 1.008 202 N HN 0.616 nan 8.380 nan 0.000 0.424 203 E N 1.300 121.468 120.200 -0.054 0.000 2.077 203 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 203 E C 1.758 178.372 176.600 0.024 0.000 0.989 203 E CA 0.964 57.374 56.400 0.017 0.000 0.800 203 E CB -0.113 29.671 29.700 0.139 0.000 0.746 203 E HN 0.320 nan 8.360 nan 0.000 0.452 204 I N 0.081 120.664 120.570 0.022 0.000 2.226 204 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 204 I C 2.144 178.258 176.117 -0.004 0.000 1.100 204 I CA 0.918 62.231 61.300 0.022 0.000 1.374 204 I CB -0.182 37.815 38.000 -0.006 0.000 1.057 204 I HN 0.168 nan 8.210 nan 0.000 0.413 205 L N 0.382 121.594 121.223 -0.018 0.000 2.141 205 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 205 L C 2.566 179.419 176.870 -0.029 0.000 1.094 205 L CA 1.195 56.021 54.840 -0.023 0.000 0.763 205 L CB -0.575 41.471 42.059 -0.022 0.000 0.908 205 L HN 0.220 nan 8.230 nan 0.000 0.437 206 K N 0.029 120.406 120.400 -0.039 0.000 2.057 206 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 206 K C 2.319 178.874 176.600 -0.074 0.000 1.050 206 K CA 1.044 57.294 56.287 -0.061 0.000 0.935 206 K CB 0.166 32.616 32.500 -0.084 0.000 0.715 206 K HN 0.124 nan 8.250 nan 0.000 0.439 207 R N 0.283 120.743 120.500 -0.067 0.000 2.100 207 R HA 0.123 4.462 4.340 -0.001 0.000 0.220 207 R C 0.620 176.917 176.300 -0.004 0.000 1.091 207 R CA 0.562 56.634 56.100 -0.046 0.000 0.986 207 R CB -0.082 30.223 30.300 0.007 0.000 0.888 207 R HN 0.211 nan 8.270 nan 0.000 0.444 208 L N 3.644 124.866 121.223 -0.001 0.000 2.335 208 L HA 0.207 4.547 4.340 -0.001 0.000 0.268 208 L C 1.474 178.339 176.870 -0.009 0.000 1.037 208 L CA -0.459 54.382 54.840 0.001 0.000 0.895 208 L CB 1.372 43.433 42.059 0.004 0.000 1.266 208 L HN 0.115 nan 8.230 nan 0.000 0.439 209 E N 0.847 121.041 120.200 -0.010 0.000 2.153 209 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 209 E C 0.307 176.900 176.600 -0.012 0.000 0.988 209 E CA 1.304 57.696 56.400 -0.013 0.000 0.811 209 E CB 0.186 29.879 29.700 -0.012 0.000 0.746 209 E HN 0.538 nan 8.360 nan 0.000 0.466 210 D N 1.434 121.828 120.400 -0.010 0.000 2.347 210 D HA 0.111 4.750 4.640 -0.001 0.000 0.213 210 D C 0.354 176.645 176.300 -0.015 0.000 0.985 210 D CA 0.706 54.700 54.000 -0.011 0.000 0.879 210 D CB 0.040 40.835 40.800 -0.009 0.000 0.919 210 D HN 0.263 nan 8.370 nan 0.000 0.526 211 A N 0.887 123.697 122.820 -0.017 0.000 2.492 211 A HA 0.092 4.411 4.320 -0.001 0.000 0.254 211 A C 0.988 178.558 177.584 -0.023 0.000 1.091 211 A CA 0.014 52.037 52.037 -0.024 0.000 0.768 211 A CB 0.425 19.407 19.000 -0.029 0.000 1.028 211 A HN 0.012 nan 8.150 nan 0.000 0.498 212 E N 1.125 121.310 120.200 -0.025 0.000 2.251 212 E HA 0.051 4.401 4.350 -0.001 0.000 0.194 212 E C 0.261 176.846 176.600 -0.025 0.000 0.964 212 E CA 0.725 57.112 56.400 -0.022 0.000 0.868 212 E CB 0.234 29.923 29.700 -0.019 0.000 0.828 212 E HN 0.796 nan 8.360 nan 0.000 0.481 213 K N -0.257 120.122 120.400 -0.035 0.000 2.556 213 K HA 0.496 4.815 4.320 -0.001 0.000 0.274 213 K C -1.282 175.275 176.600 -0.071 0.000 0.966 213 K CA -0.760 55.503 56.287 -0.041 0.000 0.865 213 K CB 2.188 34.670 32.500 -0.031 0.000 1.444 213 K HN -0.191 nan 8.250 nan 0.000 0.433 214 V N 1.476 121.339 119.914 -0.085 0.000 2.407 214 V HA 0.401 4.521 4.120 -0.001 0.000 0.291 214 V C -0.678 175.298 176.094 -0.197 0.000 1.018 214 V CA -0.634 61.558 62.300 -0.180 0.000 0.842 214 V CB 1.298 33.004 31.823 -0.195 0.000 0.996 214 V HN 0.885 nan 8.190 nan 0.000 0.426 215 S N 5.448 120.994 115.700 -0.257 0.000 2.552 215 S HA 0.770 5.240 4.470 -0.001 0.000 0.314 215 S C -1.025 173.428 174.600 -0.246 0.000 1.099 215 S CA -0.466 57.642 58.200 -0.152 0.000 1.070 215 S CB 0.797 63.956 63.200 -0.068 0.000 0.998 215 S HN 0.314 nan 8.310 nan 0.000 0.474 216 F N 2.513 122.446 119.950 -0.029 0.000 2.404 216 F HA 0.566 5.093 4.527 -0.001 0.000 0.339 216 F C 0.074 175.853 175.800 -0.035 0.000 1.105 216 F CA -0.772 57.206 58.000 -0.037 0.000 1.087 216 F CB 1.802 40.775 39.000 -0.044 0.000 1.143 216 F HN 0.376 nan 8.300 nan 0.000 0.491 217 V N 2.724 122.714 119.914 0.126 0.000 2.384 217 V HA 0.353 4.472 4.120 -0.001 0.000 0.287 217 V C -0.433 175.674 176.094 0.021 0.000 1.020 217 V CA -0.934 61.401 62.300 0.059 0.000 0.850 217 V CB 1.325 33.158 31.823 0.017 0.000 0.987 217 V HN 0.699 nan 8.190 nan 0.000 0.436 218 E N 2.368 122.567 120.200 -0.001 0.000 2.183 218 E HA 0.616 4.965 4.350 -0.001 0.000 0.271 218 E C -0.860 175.665 176.600 -0.125 0.000 0.919 218 E CA -0.560 55.769 56.400 -0.118 0.000 0.781 218 E CB 2.244 31.864 29.700 -0.134 0.000 1.140 218 E HN 0.638 nan 8.360 nan 0.000 0.402 219 T N 2.757 117.147 114.554 -0.273 0.000 2.824 219 T HA 0.467 4.817 4.350 -0.001 0.000 0.282 219 T C -1.033 173.468 174.700 -0.332 0.000 0.993 219 T CA -0.578 61.428 62.100 -0.158 0.000 0.967 219 T CB 0.343 69.169 68.868 -0.070 0.000 0.960 219 T HN 0.206 nan 8.240 nan 0.000 0.441 220 F N 2.254 122.220 119.950 0.026 0.000 2.449 220 F HA 0.470 4.997 4.527 0.000 0.000 0.342 220 F C 0.830 176.658 175.800 0.047 0.000 1.127 220 F CA -0.972 57.058 58.000 0.050 0.000 0.975 220 F CB 1.428 40.453 39.000 0.041 0.000 1.146 220 F HN 0.387 nan 8.300 nan 0.000 0.444 221 E N 1.825 122.142 120.200 0.195 0.000 2.285 221 E HA 0.430 4.779 4.350 -0.001 0.000 0.254 221 E C -0.430 176.243 176.600 0.122 0.000 1.011 221 E CA -1.143 55.332 56.400 0.125 0.000 0.873 221 E CB 1.304 31.052 29.700 0.081 0.000 1.229 221 E HN 0.479 nan 8.360 nan 0.000 0.422 222 R N 0.834 121.384 120.500 0.084 0.000 2.429 222 R HA 0.302 4.641 4.340 -0.001 0.000 0.302 222 R C 0.383 176.720 176.300 0.061 0.000 1.268 222 R CA -0.028 56.114 56.100 0.069 0.000 1.090 222 R CB -0.120 30.211 30.300 0.051 0.000 1.102 222 R HN 0.397 nan 8.270 nan 0.000 0.522 223 K N 0.000 120.441 120.400 0.069 0.000 2.780 223 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 223 K CA 0.000 56.321 56.287 0.056 0.000 0.838 223 K CB 0.000 32.540 32.500 0.067 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543