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 3ox6_1_B DATA FIRST_RESID 15 DATA SEQUENCE MDRSLRPEEI EELREAFREF DKDKDGYINC RDLGNCMRTM GYMPTEMELI DATA SEQUENCE ELSQQINMNL GGHVDFDDFV ELMGPKLLAE TADMIGVKEL RDAFREFDTN DATA SEQUENCE GDGEISTSEL REAMRALLGH QVGHRDIEEI IRDVDLNGDG RVDFEEFVRM DATA SEQUENCE MSR 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.285 176.300 -0.024 0.000 1.140 15 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 15 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 16 D N 1.897 122.284 120.400 -0.021 0.000 2.191 16 D HA -0.166 4.483 4.640 0.014 0.000 0.190 16 D C 0.470 176.773 176.300 0.004 0.000 1.007 16 D CA 1.986 55.981 54.000 -0.007 0.000 0.865 16 D CB 0.122 40.918 40.800 -0.007 0.000 0.929 16 D HN 0.647 nan 8.370 nan 0.000 0.447 17 R N -2.090 118.412 120.500 0.003 0.000 2.747 17 R HA 0.517 4.866 4.340 0.014 0.000 0.272 17 R C -0.742 175.560 176.300 0.004 0.000 1.032 17 R CA -0.787 55.321 56.100 0.014 0.000 0.896 17 R CB 0.841 31.154 30.300 0.022 0.000 1.253 17 R HN -0.288 nan 8.270 nan 0.000 0.461 18 S N 0.712 116.418 115.700 0.010 0.000 2.558 18 S HA 0.101 4.579 4.470 0.014 0.000 0.287 18 S C 0.296 174.899 174.600 0.004 0.000 1.321 18 S CA -0.346 57.856 58.200 0.003 0.000 1.048 18 S CB 0.075 63.281 63.200 0.011 0.000 0.844 18 S HN 0.275 nan 8.310 nan 0.000 0.512 19 L N 2.930 124.152 121.223 -0.002 0.000 2.349 19 L HA 0.331 4.680 4.340 0.014 0.000 0.275 19 L C 0.969 177.851 176.870 0.020 0.000 1.115 19 L CA -0.239 54.606 54.840 0.008 0.000 0.820 19 L CB 0.411 42.470 42.059 -0.000 0.000 1.135 19 L HN 0.548 nan 8.230 nan 0.000 0.445 20 R N 3.172 123.691 120.500 0.031 0.000 2.583 20 R HA 0.180 4.528 4.340 0.014 0.000 0.268 20 R C -1.503 174.824 176.300 0.045 0.000 1.101 20 R CA -1.334 54.787 56.100 0.034 0.000 1.180 20 R CB 0.197 30.520 30.300 0.037 0.000 1.128 20 R HN 0.347 nan 8.270 nan 0.000 0.568 21 P HA -0.118 nan 4.420 nan 0.000 0.218 21 P C 0.183 177.520 177.300 0.061 0.000 1.149 21 P CA 1.184 64.314 63.100 0.051 0.000 0.817 21 P CB 0.291 32.015 31.700 0.039 0.000 0.785 22 E N -0.067 120.169 120.200 0.060 0.000 2.153 22 E HA -0.169 4.189 4.350 0.014 0.000 0.194 22 E C 1.845 178.494 176.600 0.082 0.000 0.988 22 E CA 1.131 57.572 56.400 0.069 0.000 0.811 22 E CB -0.649 29.093 29.700 0.070 0.000 0.746 22 E HN 0.453 nan 8.360 nan 0.000 0.466 23 E N -0.012 120.235 120.200 0.080 0.000 2.112 23 E HA -0.036 4.323 4.350 0.014 0.000 0.190 23 E C 2.022 178.687 176.600 0.109 0.000 0.979 23 E CA 0.425 56.877 56.400 0.085 0.000 0.814 23 E CB -0.047 29.692 29.700 0.065 0.000 0.762 23 E HN 0.226 nan 8.360 nan 0.000 0.460 24 I N 1.381 122.019 120.570 0.113 0.000 2.163 24 I HA -0.292 3.887 4.170 0.014 0.000 0.243 24 I C 2.558 178.805 176.117 0.217 0.000 1.085 24 I CA 1.236 62.642 61.300 0.177 0.000 1.347 24 I CB -0.088 38.006 38.000 0.158 0.000 1.044 24 I HN 0.058 nan 8.210 nan 0.000 0.408 25 E N 1.372 121.653 120.200 0.136 0.000 2.085 25 E HA -0.282 4.077 4.350 0.014 0.000 0.194 25 E C 1.976 178.648 176.600 0.120 0.000 0.994 25 E CA 1.984 58.445 56.400 0.102 0.000 0.801 25 E CB -0.168 29.574 29.700 0.070 0.000 0.743 25 E HN 0.664 nan 8.360 nan 0.000 0.453 26 E N -0.060 120.219 120.200 0.132 0.000 2.208 26 E HA -0.149 4.209 4.350 0.014 0.000 0.193 26 E C 2.226 178.949 176.600 0.206 0.000 0.988 26 E CA 0.828 57.313 56.400 0.142 0.000 0.828 26 E CB -0.439 29.334 29.700 0.122 0.000 0.763 26 E HN 0.296 nan 8.360 nan 0.000 0.478 27 L N 0.789 122.174 121.223 0.270 0.000 2.083 27 L HA -0.137 4.211 4.340 0.014 0.000 0.209 27 L C 2.871 180.053 176.870 0.520 0.000 1.083 27 L CA 1.369 56.470 54.840 0.435 0.000 0.752 27 L CB -0.361 41.925 42.059 0.378 0.000 0.899 27 L HN 0.102 nan 8.230 nan 0.000 0.433 28 R N 0.002 120.721 120.500 0.365 0.000 2.080 28 R HA -0.195 4.154 4.340 0.014 0.000 0.236 28 R C 2.204 178.547 176.300 0.072 0.000 1.137 28 R CA 1.814 57.946 56.100 0.053 0.000 0.943 28 R CB -0.407 29.805 30.300 -0.147 0.000 0.846 28 R HN 0.488 nan 8.270 nan 0.000 0.431 29 E N 0.389 120.641 120.200 0.087 0.000 2.058 29 E HA -0.212 4.147 4.350 0.014 0.000 0.194 29 E C 2.056 178.707 176.600 0.086 0.000 0.997 29 E CA 1.311 57.751 56.400 0.068 0.000 0.801 29 E CB -0.194 29.552 29.700 0.075 0.000 0.746 29 E HN 0.371 nan 8.360 nan 0.000 0.450 30 A N 1.058 123.974 122.820 0.159 0.000 1.933 30 A HA -0.184 4.144 4.320 0.014 0.000 0.218 30 A C 1.988 179.595 177.584 0.039 0.000 1.175 30 A CA 1.082 53.245 52.037 0.210 0.000 0.628 30 A CB -0.788 18.453 19.000 0.402 0.000 0.814 30 A HN 0.360 nan 8.150 nan 0.000 0.444 31 F N 0.005 119.722 119.950 -0.388 0.000 2.171 31 F HA -0.146 4.388 4.527 0.012 0.000 0.300 31 F C 2.471 178.137 175.800 -0.223 0.000 1.090 31 F CA 1.652 59.188 58.000 -0.774 0.000 1.293 31 F CB -0.055 38.612 39.000 -0.554 0.000 1.013 31 F HN 0.116 nan 8.300 nan 0.000 0.486 32 R N 0.357 120.762 120.500 -0.157 0.000 2.070 32 R HA -0.205 4.144 4.340 0.014 0.000 0.233 32 R C 2.321 178.520 176.300 -0.169 0.000 1.137 32 R CA 1.902 57.888 56.100 -0.189 0.000 0.945 32 R CB -0.553 29.699 30.300 -0.081 0.000 0.845 32 R HN 0.391 nan 8.270 nan 0.000 0.430 33 E N -0.147 120.012 120.200 -0.069 0.000 2.049 33 E HA -0.273 4.085 4.350 0.014 0.000 0.198 33 E C 1.772 178.341 176.600 -0.052 0.000 1.007 33 E CA 1.790 58.170 56.400 -0.033 0.000 0.809 33 E CB -0.258 29.467 29.700 0.041 0.000 0.749 33 E HN 0.267 nan 8.360 nan 0.000 0.450 34 F N 1.679 121.523 119.950 -0.178 0.000 2.091 34 F HA -0.274 4.261 4.527 0.013 0.000 0.299 34 F C 2.048 177.674 175.800 -0.289 0.000 1.103 34 F CA 2.292 60.189 58.000 -0.172 0.000 1.228 34 F CB -0.319 38.611 39.000 -0.116 0.000 0.984 34 F HN 0.088 nan 8.300 nan 0.000 0.477 35 D N 0.174 120.327 120.400 -0.411 0.000 2.178 35 D HA -0.104 4.545 4.640 0.014 0.000 0.202 35 D C 2.290 178.378 176.300 -0.353 0.000 0.974 35 D CA 1.800 55.496 54.000 -0.506 0.000 0.841 35 D CB -0.093 40.264 40.800 -0.738 0.000 0.953 35 D HN 0.405 nan 8.370 nan 0.000 0.478 36 K N 0.435 120.668 120.400 -0.278 0.000 2.116 36 K HA -0.028 4.301 4.320 0.014 0.000 0.203 36 K C 1.873 178.348 176.600 -0.207 0.000 1.052 36 K CA 1.374 57.543 56.287 -0.197 0.000 0.952 36 K CB -0.724 31.691 32.500 -0.142 0.000 0.729 36 K HN 0.067 nan 8.250 nan 0.000 0.446 37 D N 0.238 120.494 120.400 -0.240 0.000 2.144 37 D HA -0.067 4.582 4.640 0.014 0.000 0.199 37 D C 0.731 176.830 176.300 -0.336 0.000 0.984 37 D CA 0.940 54.790 54.000 -0.250 0.000 0.834 37 D CB -0.088 40.582 40.800 -0.217 0.000 0.955 37 D HN 0.516 nan 8.370 nan 0.000 0.465 38 K N 1.267 121.390 120.400 -0.461 0.000 2.336 38 K HA 0.247 4.575 4.320 0.014 0.000 0.290 38 K C -0.854 175.570 176.600 -0.294 0.000 1.067 38 K CA 0.187 56.195 56.287 -0.466 0.000 0.962 38 K CB -0.003 32.120 32.500 -0.628 0.000 1.008 38 K HN 0.040 nan 8.250 nan 0.000 0.467 39 D N 3.678 123.922 120.400 -0.259 0.000 2.460 39 D HA 0.371 5.019 4.640 0.014 0.000 0.232 39 D C 0.978 177.226 176.300 -0.087 0.000 1.079 39 D CA -0.170 53.741 54.000 -0.148 0.000 0.864 39 D CB 0.614 41.341 40.800 -0.122 0.000 1.048 39 D HN 0.731 nan 8.370 nan 0.000 0.523 40 G N 0.949 109.722 108.800 -0.044 0.000 4.861 40 G HA2 -0.228 3.741 3.960 0.014 0.000 0.226 40 G HA3 -0.228 3.741 3.960 0.014 0.000 0.226 40 G C 0.592 175.507 174.900 0.024 0.000 1.350 40 G CA 1.506 46.614 45.100 0.013 0.000 1.018 40 G HN 1.961 nan 8.290 nan 0.000 0.712 41 Y N -0.481 119.762 120.300 -0.095 0.000 2.605 41 Y HA 0.829 5.388 4.550 0.015 0.000 0.343 41 Y C -0.642 175.193 175.900 -0.108 0.000 1.036 41 Y CA -1.840 56.207 58.100 -0.088 0.000 1.065 41 Y CB 1.354 39.781 38.460 -0.056 0.000 1.288 41 Y HN 0.583 nan 8.280 nan 0.000 0.481 42 I N 3.973 124.365 120.570 -0.296 0.000 2.441 42 I HA 0.345 4.524 4.170 0.014 0.000 0.295 42 I C -0.687 175.292 176.117 -0.231 0.000 0.994 42 I CA -0.663 60.409 61.300 -0.380 0.000 1.144 42 I CB 1.118 39.017 38.000 -0.167 0.000 1.314 42 I HN 0.899 nan 8.210 nan 0.000 0.445 43 N N 4.938 123.471 118.700 -0.278 0.000 2.447 43 N HA 0.158 4.906 4.740 0.014 0.000 0.271 43 N C 0.470 176.016 175.510 0.059 0.000 1.226 43 N CA -0.802 52.264 53.050 0.027 0.000 0.980 43 N CB 0.925 39.422 38.487 0.016 0.000 1.206 43 N HN 0.579 nan 8.380 nan 0.000 0.558 44 C N -0.661 118.695 119.300 0.094 0.000 2.440 44 C HA -0.060 4.409 4.460 0.014 0.000 0.278 44 C C 3.302 178.332 174.990 0.067 0.000 1.295 44 C CA 1.405 60.473 59.018 0.085 0.000 1.738 44 C CB -1.603 26.185 27.740 0.080 0.000 1.987 44 C HN 0.902 nan 8.230 nan 0.000 0.492 45 R N 1.463 121.991 120.500 0.047 0.000 2.070 45 R HA -0.160 4.189 4.340 0.014 0.000 0.232 45 R C 1.684 178.007 176.300 0.038 0.000 1.138 45 R CA 2.343 58.465 56.100 0.037 0.000 0.936 45 R CB -1.550 28.763 30.300 0.023 0.000 0.839 45 R HN 0.611 nan 8.270 nan 0.000 0.429 46 D N 0.736 121.144 120.400 0.014 0.000 2.104 46 D HA -0.151 4.497 4.640 0.014 0.000 0.194 46 D C 1.974 178.325 176.300 0.086 0.000 0.994 46 D CA 1.494 55.502 54.000 0.015 0.000 0.830 46 D CB -0.572 40.193 40.800 -0.059 0.000 0.959 46 D HN 0.267 nan 8.370 nan 0.000 0.452 47 L N 1.134 122.424 121.223 0.112 0.000 2.042 47 L HA -0.066 4.282 4.340 0.014 0.000 0.210 47 L C 2.247 179.221 176.870 0.173 0.000 1.076 47 L CA 2.162 57.122 54.840 0.200 0.000 0.749 47 L CB -0.984 41.191 42.059 0.193 0.000 0.893 47 L HN 0.092 nan 8.230 nan 0.000 0.432 48 G N -1.043 107.832 108.800 0.125 0.000 2.418 48 G HA2 -0.298 3.670 3.960 0.014 0.000 0.217 48 G HA3 -0.298 3.670 3.960 0.014 0.000 0.217 48 G C 1.446 176.418 174.900 0.119 0.000 1.158 48 G CA 0.795 45.965 45.100 0.117 0.000 0.771 48 G HN 0.453 nan 8.290 nan 0.000 0.545 49 N N 0.235 118.998 118.700 0.104 0.000 2.188 49 N HA -0.128 4.620 4.740 0.014 0.000 0.184 49 N C 2.381 177.969 175.510 0.130 0.000 1.018 49 N CA 1.502 54.610 53.050 0.097 0.000 0.858 49 N CB -0.694 37.832 38.487 0.065 0.000 0.989 49 N HN 0.526 nan 8.380 nan 0.000 0.426 50 C N 0.279 119.685 119.300 0.176 0.000 2.450 50 C HA 0.156 4.625 4.460 0.014 0.000 0.279 50 C C 2.487 177.625 174.990 0.247 0.000 1.335 50 C CA 0.004 59.162 59.018 0.233 0.000 1.749 50 C CB -1.063 26.885 27.740 0.346 0.000 1.963 50 C HN 0.290 nan 8.230 nan 0.000 0.501 51 M N 0.547 120.278 119.600 0.218 0.000 2.175 51 M HA -0.056 4.432 4.480 0.014 0.000 0.264 51 M C 2.689 179.114 176.300 0.207 0.000 1.063 51 M CA 1.609 57.031 55.300 0.203 0.000 1.119 51 M CB -0.482 32.245 32.600 0.211 0.000 1.377 51 M HN 0.403 nan 8.290 nan 0.000 0.415 52 R N -0.409 120.189 120.500 0.164 0.000 2.092 52 R HA -0.067 4.281 4.340 0.014 0.000 0.231 52 R C 2.100 178.473 176.300 0.120 0.000 1.119 52 R CA 1.563 57.739 56.100 0.125 0.000 0.970 52 R CB -0.604 29.748 30.300 0.087 0.000 0.864 52 R HN 0.320 nan 8.270 nan 0.000 0.440 53 T N 1.676 116.307 114.554 0.129 0.000 2.849 53 T HA -0.156 4.203 4.350 0.014 0.000 0.270 53 T C 1.558 176.338 174.700 0.133 0.000 1.066 53 T CA 1.626 63.798 62.100 0.120 0.000 1.130 53 T CB -0.087 68.856 68.868 0.125 0.000 0.864 53 T HN 0.381 nan 8.240 nan 0.000 0.481 54 M N -0.506 119.189 119.600 0.158 0.000 2.383 54 M HA 0.559 5.048 4.480 0.014 0.000 0.247 54 M C 1.285 177.673 176.300 0.146 0.000 1.117 54 M CA 0.122 55.514 55.300 0.154 0.000 0.995 54 M CB 0.387 33.088 32.600 0.169 0.000 1.480 54 M HN 0.092 nan 8.290 nan 0.000 0.485 55 G N 0.925 109.811 108.800 0.143 0.000 2.130 55 G HA2 -0.300 3.668 3.960 0.014 0.000 0.216 55 G HA3 -0.300 3.668 3.960 0.014 0.000 0.216 55 G C -0.613 174.380 174.900 0.156 0.000 0.999 55 G CA -0.214 44.961 45.100 0.125 0.000 0.686 55 G HN 0.661 nan 8.290 nan 0.000 0.515 56 Y N 0.530 120.851 120.300 0.036 0.000 2.377 56 Y HA 0.753 5.311 4.550 0.012 0.000 0.339 56 Y C 0.073 175.986 175.900 0.022 0.000 1.011 56 Y CA -1.531 56.581 58.100 0.021 0.000 1.093 56 Y CB 1.195 39.661 38.460 0.011 0.000 1.201 56 Y HN 0.077 nan 8.280 nan 0.000 0.455 57 M N 9.145 128.443 119.600 -0.503 0.000 2.055 57 M HA 0.315 4.804 4.480 0.014 0.000 0.346 57 M C -2.628 173.385 176.300 -0.479 0.000 1.074 57 M CA -1.994 53.105 55.300 -0.336 0.000 1.009 57 M CB 0.850 33.325 32.600 -0.209 0.000 1.423 57 M HN 0.499 nan 8.290 nan 0.000 0.410 58 P HA 0.322 nan 4.420 nan 0.000 0.279 58 P C -0.327 176.966 177.300 -0.012 0.000 1.252 58 P CA -0.212 62.892 63.100 0.006 0.000 0.811 58 P CB 0.602 32.428 31.700 0.210 0.000 1.035 59 T N -2.543 112.025 114.554 0.023 0.000 2.849 59 T HA 0.141 4.500 4.350 0.014 0.000 0.284 59 T C 1.209 175.931 174.700 0.036 0.000 1.004 59 T CA -0.206 61.904 62.100 0.015 0.000 1.021 59 T CB 0.937 69.814 68.868 0.016 0.000 1.013 59 T HN 0.384 nan 8.240 nan 0.000 0.527 60 E N 0.516 120.732 120.200 0.027 0.000 2.110 60 E HA -0.141 4.218 4.350 0.014 0.000 0.193 60 E C 1.910 178.533 176.600 0.037 0.000 0.988 60 E CA 1.306 57.726 56.400 0.033 0.000 0.804 60 E CB -0.427 29.288 29.700 0.025 0.000 0.745 60 E HN 0.694 nan 8.360 nan 0.000 0.458 61 M N 0.725 120.344 119.600 0.031 0.000 2.117 61 M HA -0.090 4.398 4.480 0.014 0.000 0.262 61 M C 1.800 178.122 176.300 0.038 0.000 1.065 61 M CA 1.743 57.061 55.300 0.030 0.000 1.114 61 M CB -0.236 32.378 32.600 0.023 0.000 1.361 61 M HN 0.160 nan 8.290 nan 0.000 0.408 62 E N -0.517 119.712 120.200 0.049 0.000 2.097 62 E HA -0.240 4.118 4.350 0.014 0.000 0.196 62 E C 1.792 178.426 176.600 0.058 0.000 1.000 62 E CA 1.397 57.833 56.400 0.059 0.000 0.804 62 E CB -0.242 29.518 29.700 0.100 0.000 0.740 62 E HN 0.318 nan 8.360 nan 0.000 0.454 63 L N 0.450 121.712 121.223 0.066 0.000 2.056 63 L HA -0.141 4.208 4.340 0.014 0.000 0.207 63 L C 2.155 179.065 176.870 0.066 0.000 1.078 63 L CA 1.353 56.237 54.840 0.072 0.000 0.749 63 L CB -0.635 41.469 42.059 0.075 0.000 0.901 63 L HN 0.186 nan 8.230 nan 0.000 0.433 64 I N -0.609 119.993 120.570 0.054 0.000 2.151 64 I HA -0.339 3.839 4.170 0.014 0.000 0.243 64 I C 2.349 178.493 176.117 0.044 0.000 1.080 64 I CA 1.363 62.692 61.300 0.048 0.000 1.339 64 I CB -0.284 37.738 38.000 0.036 0.000 1.039 64 I HN 0.328 nan 8.210 nan 0.000 0.409 65 E N 0.535 120.757 120.200 0.037 0.000 2.077 65 E HA -0.179 4.180 4.350 0.014 0.000 0.193 65 E C 2.317 178.936 176.600 0.031 0.000 0.989 65 E CA 1.124 57.540 56.400 0.028 0.000 0.800 65 E CB -0.055 29.657 29.700 0.019 0.000 0.746 65 E HN 0.468 nan 8.360 nan 0.000 0.452 66 L N 0.398 121.643 121.223 0.037 0.000 2.131 66 L HA -0.104 4.245 4.340 0.014 0.000 0.206 66 L C 2.475 179.391 176.870 0.076 0.000 1.087 66 L CA 0.508 55.370 54.840 0.037 0.000 0.767 66 L CB -0.258 41.813 42.059 0.021 0.000 0.917 66 L HN 0.064 nan 8.230 nan 0.000 0.441 67 S N -0.280 115.478 115.700 0.096 0.000 2.368 67 S HA -0.256 4.223 4.470 0.014 0.000 0.226 67 S C 1.944 176.606 174.600 0.103 0.000 1.044 67 S CA 1.357 59.631 58.200 0.124 0.000 1.062 67 S CB -0.297 62.974 63.200 0.118 0.000 0.931 67 S HN 0.422 nan 8.310 nan 0.000 0.440 68 Q N 0.919 120.761 119.800 0.069 0.000 2.030 68 Q HA -0.165 4.183 4.340 0.014 0.000 0.204 68 Q C 2.375 178.405 176.000 0.049 0.000 0.986 68 Q CA 1.405 57.236 55.803 0.048 0.000 0.843 68 Q CB -0.606 28.152 28.738 0.032 0.000 0.904 68 Q HN 0.641 nan 8.270 nan 0.000 0.420 69 Q N 0.045 119.872 119.800 0.046 0.000 2.096 69 Q HA -0.154 4.194 4.340 0.014 0.000 0.204 69 Q C 2.121 178.161 176.000 0.066 0.000 0.982 69 Q CA 1.226 57.055 55.803 0.042 0.000 0.850 69 Q CB -0.045 28.707 28.738 0.024 0.000 0.901 69 Q HN 0.345 nan 8.270 nan 0.000 0.422 70 I N -0.010 120.619 120.570 0.099 0.000 2.193 70 I HA -0.250 3.928 4.170 0.014 0.000 0.240 70 I C 1.609 177.802 176.117 0.127 0.000 1.084 70 I CA 1.376 62.766 61.300 0.150 0.000 1.365 70 I CB -0.151 37.997 38.000 0.247 0.000 1.064 70 I HN 0.234 nan 8.210 nan 0.000 0.410 71 N N -0.251 118.519 118.700 0.116 0.000 2.207 71 N HA -0.058 4.691 4.740 0.014 0.000 0.182 71 N C 1.713 177.245 175.510 0.036 0.000 1.020 71 N CA 1.012 54.114 53.050 0.085 0.000 0.858 71 N CB 0.029 38.588 38.487 0.119 0.000 0.991 71 N HN 0.156 nan 8.380 nan 0.000 0.427 72 M N 0.582 120.203 119.600 0.035 0.000 2.240 72 M HA 0.094 4.583 4.480 0.014 0.000 0.257 72 M C 1.401 177.719 176.300 0.029 0.000 1.107 72 M CA 1.105 56.416 55.300 0.019 0.000 1.169 72 M CB -1.409 31.198 32.600 0.012 0.000 1.307 72 M HN 0.014 nan 8.290 nan 0.000 0.447 73 N N 1.051 119.772 118.700 0.036 0.000 2.104 73 N HA -0.114 4.634 4.740 0.014 0.000 0.190 73 N C 1.527 177.071 175.510 0.056 0.000 1.024 73 N CA 1.227 54.301 53.050 0.040 0.000 0.853 73 N CB -0.308 38.200 38.487 0.034 0.000 1.008 73 N HN 0.139 nan 8.380 nan 0.000 0.424 74 L N -0.669 120.595 121.223 0.069 0.000 2.585 74 L HA 0.320 4.668 4.340 0.014 0.000 0.226 74 L C 1.137 178.060 176.870 0.089 0.000 1.113 74 L CA 0.318 55.218 54.840 0.100 0.000 0.876 74 L CB -0.807 41.324 42.059 0.119 0.000 1.072 74 L HN 0.313 nan 8.230 nan 0.000 0.468 75 G N -0.166 108.649 108.800 0.025 0.000 2.225 75 G HA2 -0.204 3.764 3.960 0.014 0.000 0.267 75 G HA3 -0.204 3.764 3.960 0.014 0.000 0.267 75 G C 1.222 175.930 174.900 -0.320 0.000 1.024 75 G CA 0.486 45.536 45.100 -0.083 0.000 0.784 75 G HN 0.883 nan 8.290 nan 0.000 0.507 76 G N -1.465 107.255 108.800 -0.134 0.000 2.184 76 G HA2 -0.316 3.652 3.960 0.014 0.000 0.264 76 G HA3 -0.316 3.652 3.960 0.014 0.000 0.264 76 G C 0.267 175.122 174.900 -0.076 0.000 0.975 76 G CA 0.837 45.871 45.100 -0.110 0.000 0.642 76 G HN 1.374 nan 8.290 nan 0.000 0.536 77 H N -0.036 119.121 119.070 0.145 0.000 2.761 77 H HA 0.531 5.095 4.556 0.014 0.000 0.284 77 H C -0.393 175.052 175.328 0.195 0.000 1.105 77 H CA -0.048 56.090 56.048 0.150 0.000 1.352 77 H CB 1.080 30.906 29.762 0.107 0.000 1.423 77 H HN 0.152 nan 8.280 nan 0.000 0.464 78 V N 4.922 125.064 119.914 0.381 0.000 2.488 78 V HA 0.057 4.186 4.120 0.014 0.000 0.293 78 V C -0.064 176.292 176.094 0.436 0.000 1.027 78 V CA -1.018 61.515 62.300 0.388 0.000 0.862 78 V CB 1.667 33.800 31.823 0.517 0.000 1.008 78 V HN 0.734 nan 8.190 nan 0.000 0.428 79 D N 2.784 123.343 120.400 0.266 0.000 2.478 79 D HA 0.186 4.835 4.640 0.014 0.000 0.269 79 D C 1.051 177.302 176.300 -0.081 0.000 1.232 79 D CA -0.649 53.468 54.000 0.195 0.000 1.059 79 D CB 0.660 41.531 40.800 0.120 0.000 1.104 79 D HN 0.230 nan 8.370 nan 0.000 0.566 80 F N 0.103 119.731 119.950 -0.537 0.000 2.186 80 F HA -0.094 4.442 4.527 0.014 0.000 0.299 80 F C 1.627 177.238 175.800 -0.315 0.000 1.090 80 F CA 1.310 58.810 58.000 -0.834 0.000 1.307 80 F CB -0.244 38.314 39.000 -0.737 0.000 1.019 80 F HN 0.199 nan 8.300 nan 0.000 0.489 81 D N 0.377 120.620 120.400 -0.262 0.000 2.117 81 D HA -0.178 4.470 4.640 0.014 0.000 0.197 81 D C 1.851 178.024 176.300 -0.213 0.000 0.987 81 D CA 1.528 55.380 54.000 -0.247 0.000 0.829 81 D CB -0.324 40.412 40.800 -0.106 0.000 0.961 81 D HN 0.329 nan 8.370 nan 0.000 0.460 82 D N -0.238 120.089 120.400 -0.120 0.000 2.097 82 D HA -0.142 4.507 4.640 0.014 0.000 0.195 82 D C 1.922 178.156 176.300 -0.111 0.000 0.989 82 D CA 0.446 54.407 54.000 -0.066 0.000 0.827 82 D CB -0.563 40.257 40.800 0.033 0.000 0.966 82 D HN 0.218 nan 8.370 nan 0.000 0.456 83 F N 1.428 121.204 119.950 -0.289 0.000 2.134 83 F HA -0.198 4.336 4.527 0.013 0.000 0.299 83 F C 2.218 177.790 175.800 -0.380 0.000 1.097 83 F CA 0.931 58.733 58.000 -0.330 0.000 1.264 83 F CB -0.050 38.772 39.000 -0.296 0.000 1.001 83 F HN -0.236 nan 8.300 nan 0.000 0.479 84 V N 0.536 120.231 119.914 -0.366 0.000 2.343 84 V HA -0.257 3.871 4.120 0.014 0.000 0.247 84 V C 2.364 178.266 176.094 -0.319 0.000 1.051 84 V CA 2.036 64.086 62.300 -0.417 0.000 1.036 84 V CB -0.618 30.865 31.823 -0.567 0.000 0.654 84 V HN 0.286 nan 8.190 nan 0.000 0.451 85 E N 0.156 120.195 120.200 -0.267 0.000 2.077 85 E HA -0.178 4.180 4.350 0.014 0.000 0.193 85 E C 2.191 178.655 176.600 -0.227 0.000 0.989 85 E CA 1.221 57.499 56.400 -0.203 0.000 0.800 85 E CB -0.434 29.178 29.700 -0.147 0.000 0.746 85 E HN 0.511 nan 8.360 nan 0.000 0.452 86 L N -0.251 120.802 121.223 -0.284 0.000 2.056 86 L HA -0.106 4.243 4.340 0.014 0.000 0.207 86 L C 2.352 178.983 176.870 -0.398 0.000 1.078 86 L CA 0.865 55.517 54.840 -0.313 0.000 0.749 86 L CB -0.232 41.626 42.059 -0.336 0.000 0.901 86 L HN 0.133 nan 8.230 nan 0.000 0.433 87 M N -1.213 118.058 119.600 -0.549 0.000 2.534 87 M HA 0.146 4.634 4.480 0.014 0.000 0.263 87 M C 2.316 178.393 176.300 -0.371 0.000 1.152 87 M CA 0.900 55.864 55.300 -0.559 0.000 1.145 87 M CB -1.487 30.597 32.600 -0.860 0.000 1.333 87 M HN 0.181 nan 8.290 nan 0.000 0.477 88 G N 2.366 110.988 108.800 -0.296 0.000 2.513 88 G HA2 -0.211 3.758 3.960 0.014 0.000 0.219 88 G HA3 -0.211 3.758 3.960 0.014 0.000 0.219 88 G C -1.018 173.779 174.900 -0.172 0.000 1.160 88 G CA 0.730 45.715 45.100 -0.192 0.000 0.767 88 G HN 0.325 nan 8.290 nan 0.000 0.571 89 P HA 0.023 nan 4.420 nan 0.000 0.220 89 P C 1.696 178.881 177.300 -0.193 0.000 1.148 89 P CA 1.201 64.209 63.100 -0.154 0.000 0.803 89 P CB 0.065 31.677 31.700 -0.146 0.000 0.782 90 K N -0.879 119.322 120.400 -0.331 0.000 2.098 90 K HA 0.022 4.350 4.320 0.014 0.000 0.203 90 K C 2.047 178.428 176.600 -0.364 0.000 1.051 90 K CA 0.540 56.478 56.287 -0.582 0.000 0.957 90 K CB -0.790 31.046 32.500 -1.108 0.000 0.738 90 K HN 0.091 nan 8.250 nan 0.000 0.447 91 L N 1.485 122.573 121.223 -0.226 0.000 2.013 91 L HA -0.236 4.112 4.340 0.014 0.000 0.212 91 L C 2.009 178.880 176.870 0.002 0.000 1.073 91 L CA 1.488 56.299 54.840 -0.048 0.000 0.753 91 L CB -0.162 41.878 42.059 -0.032 0.000 0.890 91 L HN 0.193 nan 8.230 nan 0.000 0.432 92 L N -0.575 120.629 121.223 -0.032 0.000 2.275 92 L HA -0.105 4.244 4.340 0.014 0.000 0.215 92 L C 2.355 179.236 176.870 0.018 0.000 1.119 92 L CA 0.713 55.551 54.840 -0.004 0.000 0.790 92 L CB -0.550 41.497 42.059 -0.020 0.000 0.919 92 L HN 0.313 nan 8.230 nan 0.000 0.443 93 A N -0.748 122.093 122.820 0.034 0.000 2.278 93 A HA 0.041 4.370 4.320 0.014 0.000 0.212 93 A C 0.641 178.306 177.584 0.136 0.000 1.213 93 A CA -0.167 51.922 52.037 0.085 0.000 0.840 93 A CB -0.380 18.693 19.000 0.122 0.000 0.866 93 A HN 0.310 nan 8.150 nan 0.000 0.489 94 E N 1.459 121.743 120.200 0.141 0.000 2.414 94 E HA 0.253 4.611 4.350 0.014 0.000 0.263 94 E C 0.395 177.016 176.600 0.035 0.000 1.000 94 E CA 0.443 56.917 56.400 0.123 0.000 0.914 94 E CB 0.588 30.365 29.700 0.127 0.000 0.948 94 E HN 0.519 nan 8.360 nan 0.000 0.444 95 T N -0.797 113.757 114.554 0.001 0.000 2.948 95 T HA 0.494 4.852 4.350 0.014 0.000 0.285 95 T C 1.204 175.877 174.700 -0.045 0.000 1.019 95 T CA -0.385 61.693 62.100 -0.037 0.000 1.013 95 T CB 1.634 70.475 68.868 -0.045 0.000 1.117 95 T HN 0.409 nan 8.240 nan 0.000 0.533 96 A N 1.475 124.250 122.820 -0.076 0.000 1.927 96 A HA -0.222 4.106 4.320 0.014 0.000 0.220 96 A C 2.007 179.573 177.584 -0.030 0.000 1.185 96 A CA 2.315 54.310 52.037 -0.070 0.000 0.639 96 A CB -1.275 17.660 19.000 -0.109 0.000 0.820 96 A HN 1.004 nan 8.150 nan 0.000 0.451 97 D N -0.512 119.867 120.400 -0.035 0.000 2.218 97 D HA -0.164 4.484 4.640 0.014 0.000 0.204 97 D C 1.772 178.060 176.300 -0.020 0.000 0.976 97 D CA 1.454 55.439 54.000 -0.025 0.000 0.853 97 D CB -0.551 40.228 40.800 -0.034 0.000 0.939 97 D HN 0.575 nan 8.370 nan 0.000 0.481 98 M N -0.295 119.290 119.600 -0.025 0.000 2.388 98 M HA 0.143 4.632 4.480 0.014 0.000 0.265 98 M C 2.211 178.520 176.300 0.016 0.000 1.088 98 M CA 0.551 55.840 55.300 -0.018 0.000 1.134 98 M CB 0.222 32.802 32.600 -0.034 0.000 1.384 98 M HN -0.067 nan 8.290 nan 0.000 0.447 99 I N -0.088 120.497 120.570 0.024 0.000 2.480 99 I HA 0.064 4.242 4.170 0.014 0.000 0.251 99 I C 1.066 177.220 176.117 0.061 0.000 1.124 99 I CA 0.526 61.856 61.300 0.050 0.000 1.444 99 I CB -0.357 37.674 38.000 0.052 0.000 1.098 99 I HN 0.417 nan 8.210 nan 0.000 0.428 100 G N 0.079 108.913 108.800 0.056 0.000 2.712 100 G HA2 -0.174 3.795 3.960 0.014 0.000 0.686 100 G HA3 -0.174 3.795 3.960 0.014 0.000 0.686 100 G C 0.207 175.171 174.900 0.105 0.000 1.321 100 G CA -0.425 44.715 45.100 0.067 0.000 0.813 100 G HN -0.086 nan 8.290 nan 0.000 0.599 101 V N 1.647 121.624 119.914 0.105 0.000 2.343 101 V HA -0.149 3.980 4.120 0.014 0.000 0.247 101 V C 2.957 179.130 176.094 0.133 0.000 1.051 101 V CA 2.865 65.255 62.300 0.150 0.000 1.036 101 V CB -0.564 31.312 31.823 0.087 0.000 0.654 101 V HN 0.856 nan 8.190 nan 0.000 0.451 102 K N -0.086 120.362 120.400 0.080 0.000 2.026 102 K HA -0.228 4.101 4.320 0.014 0.000 0.208 102 K C 2.246 178.911 176.600 0.108 0.000 1.048 102 K CA 1.861 58.187 56.287 0.066 0.000 0.929 102 K CB -0.139 32.388 32.500 0.045 0.000 0.713 102 K HN 0.496 nan 8.250 nan 0.000 0.439 103 E N 0.396 120.669 120.200 0.122 0.000 2.110 103 E HA -0.169 4.190 4.350 0.014 0.000 0.193 103 E C 2.116 178.844 176.600 0.215 0.000 0.988 103 E CA 0.927 57.413 56.400 0.144 0.000 0.804 103 E CB 0.020 29.792 29.700 0.121 0.000 0.745 103 E HN 0.295 nan 8.360 nan 0.000 0.458 104 L N 0.241 121.621 121.223 0.261 0.000 2.046 104 L HA -0.187 4.161 4.340 0.014 0.000 0.208 104 L C 2.674 179.888 176.870 0.574 0.000 1.077 104 L CA 1.026 56.108 54.840 0.404 0.000 0.747 104 L CB -0.274 42.008 42.059 0.373 0.000 0.896 104 L HN 0.021 nan 8.230 nan 0.000 0.432 105 R N 0.467 121.239 120.500 0.453 0.000 2.096 105 R HA -0.171 4.177 4.340 0.014 0.000 0.235 105 R C 1.788 178.226 176.300 0.230 0.000 1.127 105 R CA 1.672 57.932 56.100 0.266 0.000 0.968 105 R CB -0.482 29.779 30.300 -0.065 0.000 0.861 105 R HN 0.286 nan 8.270 nan 0.000 0.440 106 D N 0.033 120.548 120.400 0.193 0.000 2.117 106 D HA -0.097 4.551 4.640 0.014 0.000 0.197 106 D C 1.692 178.114 176.300 0.203 0.000 0.987 106 D CA 1.674 55.772 54.000 0.164 0.000 0.829 106 D CB -0.359 40.520 40.800 0.133 0.000 0.961 106 D HN 0.387 nan 8.370 nan 0.000 0.460 107 A N 0.478 123.462 122.820 0.274 0.000 1.877 107 A HA -0.166 4.163 4.320 0.014 0.000 0.216 107 A C 2.135 179.844 177.584 0.208 0.000 1.186 107 A CA 0.968 53.209 52.037 0.339 0.000 0.620 107 A CB -1.094 18.192 19.000 0.477 0.000 0.822 107 A HN 0.238 nan 8.150 nan 0.000 0.443 108 F N 0.609 120.433 119.950 -0.211 0.000 2.120 108 F HA -0.233 4.300 4.527 0.010 0.000 0.300 108 F C 2.394 178.075 175.800 -0.198 0.000 1.095 108 F CA 2.224 59.816 58.000 -0.681 0.000 1.249 108 F CB -0.171 38.531 39.000 -0.497 0.000 0.995 108 F HN 0.216 nan 8.300 nan 0.000 0.480 109 R N 0.311 120.883 120.500 0.120 0.000 2.105 109 R HA -0.196 4.152 4.340 0.014 0.000 0.239 109 R C 2.083 178.395 176.300 0.021 0.000 1.135 109 R CA 2.011 58.153 56.100 0.070 0.000 0.967 109 R CB -0.297 30.065 30.300 0.104 0.000 0.861 109 R HN 0.393 nan 8.270 nan 0.000 0.442 110 E N -0.637 119.611 120.200 0.080 0.000 2.072 110 E HA -0.154 4.205 4.350 0.014 0.000 0.191 110 E C 1.713 178.339 176.600 0.043 0.000 0.985 110 E CA 1.490 57.936 56.400 0.076 0.000 0.801 110 E CB -0.119 29.656 29.700 0.126 0.000 0.750 110 E HN 0.337 nan 8.360 nan 0.000 0.452 111 F N 0.978 120.807 119.950 -0.201 0.000 2.102 111 F HA -0.148 4.385 4.527 0.010 0.000 0.298 111 F C 1.413 177.026 175.800 -0.310 0.000 1.105 111 F CA 0.495 58.341 58.000 -0.257 0.000 1.239 111 F CB 0.096 38.864 39.000 -0.388 0.000 0.991 111 F HN -0.067 nan 8.300 nan 0.000 0.474 112 D N 0.259 120.517 120.400 -0.237 0.000 2.508 112 D HA 0.040 4.689 4.640 0.014 0.000 0.224 112 D C 0.908 177.143 176.300 -0.108 0.000 1.171 112 D CA 0.224 54.071 54.000 -0.256 0.000 1.006 112 D CB 0.429 40.983 40.800 -0.410 0.000 1.073 112 D HN 0.103 nan 8.370 nan 0.000 0.513 113 T N 1.190 115.698 114.554 -0.078 0.000 2.857 113 T HA -0.165 4.194 4.350 0.014 0.000 0.266 113 T C 1.444 176.125 174.700 -0.031 0.000 1.048 113 T CA 0.822 62.892 62.100 -0.049 0.000 1.139 113 T CB -0.172 68.666 68.868 -0.050 0.000 0.874 113 T HN 0.433 nan 8.240 nan 0.000 0.455 114 N N 1.491 120.174 118.700 -0.029 0.000 2.383 114 N HA 0.166 4.915 4.740 0.014 0.000 0.192 114 N C 1.319 176.826 175.510 -0.005 0.000 1.141 114 N CA 0.446 53.488 53.050 -0.014 0.000 0.851 114 N CB -0.730 37.751 38.487 -0.011 0.000 0.976 114 N HN 0.463 nan 8.380 nan 0.000 0.465 115 G N 1.838 110.634 108.800 -0.007 0.000 2.361 115 G HA2 -0.340 3.629 3.960 0.014 0.000 0.294 115 G HA3 -0.340 3.629 3.960 0.014 0.000 0.294 115 G C 0.283 175.203 174.900 0.033 0.000 1.004 115 G CA 0.752 45.861 45.100 0.016 0.000 0.870 115 G HN 0.697 nan 8.290 nan 0.000 0.510 116 D N -0.854 119.565 120.400 0.031 0.000 2.328 116 D HA 0.330 4.979 4.640 0.014 0.000 0.226 116 D C 1.736 178.084 176.300 0.081 0.000 1.066 116 D CA 0.402 54.428 54.000 0.044 0.000 0.861 116 D CB -0.611 40.207 40.800 0.030 0.000 0.912 116 D HN 1.468 nan 8.370 nan 0.000 0.521 117 G N -0.299 108.585 108.800 0.140 0.000 2.160 117 G HA2 -0.292 3.676 3.960 0.014 0.000 0.251 117 G HA3 -0.292 3.676 3.960 0.014 0.000 0.251 117 G C -0.097 175.006 174.900 0.338 0.000 1.008 117 G CA 0.336 45.596 45.100 0.265 0.000 0.724 117 G HN 0.562 nan 8.290 nan 0.000 0.514 118 E N -0.966 119.363 120.200 0.214 0.000 2.321 118 E HA 0.625 4.984 4.350 0.014 0.000 0.278 118 E C -0.256 176.353 176.600 0.014 0.000 0.902 118 E CA -0.772 55.735 56.400 0.178 0.000 0.758 118 E CB 1.271 31.038 29.700 0.112 0.000 1.213 118 E HN 0.236 nan 8.360 nan 0.000 0.426 119 I N 3.391 123.948 120.570 -0.021 0.000 2.297 119 I HA 0.243 4.422 4.170 0.014 0.000 0.291 119 I C 0.336 176.462 176.117 0.015 0.000 1.033 119 I CA -0.420 60.835 61.300 -0.075 0.000 1.253 119 I CB 0.963 38.903 38.000 -0.101 0.000 1.396 119 I HN 0.464 nan 8.210 nan 0.000 0.476 120 S N 2.571 118.276 115.700 0.008 0.000 2.624 120 S HA 0.116 4.594 4.470 0.014 0.000 0.263 120 S C 1.449 176.067 174.600 0.031 0.000 1.287 120 S CA -0.041 58.173 58.200 0.023 0.000 0.990 120 S CB 1.243 64.451 63.200 0.013 0.000 0.950 120 S HN 0.768 nan 8.310 nan 0.000 0.561 121 T N -1.076 113.499 114.554 0.034 0.000 2.821 121 T HA -0.150 4.209 4.350 0.014 0.000 0.267 121 T C 1.954 176.668 174.700 0.024 0.000 1.046 121 T CA 1.526 63.649 62.100 0.038 0.000 1.139 121 T CB -1.357 67.539 68.868 0.046 0.000 0.871 121 T HN 0.804 nan 8.240 nan 0.000 0.454 122 S N 1.743 117.450 115.700 0.012 0.000 2.368 122 S HA -0.133 4.346 4.470 0.014 0.000 0.225 122 S C 1.988 176.577 174.600 -0.019 0.000 1.030 122 S CA 1.199 59.397 58.200 -0.003 0.000 0.999 122 S CB -0.619 62.577 63.200 -0.007 0.000 0.844 122 S HN 0.723 nan 8.310 nan 0.000 0.459 123 E N 0.997 121.186 120.200 -0.018 0.000 2.077 123 E HA -0.067 4.292 4.350 0.014 0.000 0.193 123 E C 2.058 178.633 176.600 -0.042 0.000 0.989 123 E CA 1.136 57.513 56.400 -0.039 0.000 0.800 123 E CB -0.329 29.348 29.700 -0.038 0.000 0.746 123 E HN 0.414 nan 8.360 nan 0.000 0.452 124 L N 1.234 122.467 121.223 0.017 0.000 2.083 124 L HA -0.159 4.190 4.340 0.014 0.000 0.209 124 L C 2.359 179.220 176.870 -0.015 0.000 1.083 124 L CA 1.627 56.505 54.840 0.063 0.000 0.752 124 L CB -0.224 41.902 42.059 0.112 0.000 0.899 124 L HN -0.096 nan 8.230 nan 0.000 0.433 125 R N -0.414 120.074 120.500 -0.020 0.000 2.070 125 R HA -0.153 4.195 4.340 0.014 0.000 0.233 125 R C 2.189 178.439 176.300 -0.083 0.000 1.137 125 R CA 1.493 57.571 56.100 -0.036 0.000 0.945 125 R CB -0.374 29.919 30.300 -0.012 0.000 0.845 125 R HN 0.308 nan 8.270 nan 0.000 0.430 126 E N 0.425 120.569 120.200 -0.094 0.000 2.070 126 E HA -0.212 4.146 4.350 0.014 0.000 0.197 126 E C 1.903 178.379 176.600 -0.208 0.000 1.004 126 E CA 1.690 58.013 56.400 -0.128 0.000 0.805 126 E CB -0.561 29.070 29.700 -0.116 0.000 0.744 126 E HN 0.501 nan 8.360 nan 0.000 0.451 127 A N 0.486 123.117 122.820 -0.315 0.000 1.902 127 A HA -0.191 4.137 4.320 0.014 0.000 0.217 127 A C 2.144 179.489 177.584 -0.399 0.000 1.181 127 A CA 1.862 53.551 52.037 -0.580 0.000 0.623 127 A CB -0.342 17.856 19.000 -1.338 0.000 0.818 127 A HN 0.142 nan 8.150 nan 0.000 0.443 128 M N -0.816 118.638 119.600 -0.243 0.000 2.132 128 M HA -0.034 4.455 4.480 0.014 0.000 0.263 128 M C 2.047 178.233 176.300 -0.189 0.000 1.065 128 M CA 1.664 56.871 55.300 -0.154 0.000 1.122 128 M CB -0.978 31.573 32.600 -0.083 0.000 1.365 128 M HN 0.559 nan 8.290 nan 0.000 0.411 129 R N 0.168 120.560 120.500 -0.180 0.000 2.083 129 R HA -0.119 4.229 4.340 0.014 0.000 0.237 129 R C 2.013 178.219 176.300 -0.156 0.000 1.137 129 R CA 2.141 58.133 56.100 -0.180 0.000 0.951 129 R CB -0.608 29.620 30.300 -0.120 0.000 0.851 129 R HN 0.300 nan 8.270 nan 0.000 0.434 130 A N 0.593 123.324 122.820 -0.149 0.000 1.902 130 A HA -0.083 4.245 4.320 0.014 0.000 0.217 130 A C 2.258 179.782 177.584 -0.099 0.000 1.181 130 A CA 1.435 53.401 52.037 -0.118 0.000 0.623 130 A CB -0.548 18.369 19.000 -0.139 0.000 0.818 130 A HN 0.394 nan 8.150 nan 0.000 0.443 131 L N -1.045 120.108 121.223 -0.116 0.000 2.156 131 L HA -0.050 4.298 4.340 0.014 0.000 0.208 131 L C 2.122 178.964 176.870 -0.046 0.000 1.095 131 L CA 0.799 55.604 54.840 -0.058 0.000 0.770 131 L CB -0.196 41.848 42.059 -0.026 0.000 0.914 131 L HN 0.355 nan 8.230 nan 0.000 0.439 132 L N -1.501 119.663 121.223 -0.099 0.000 2.556 132 L HA 0.244 4.593 4.340 0.014 0.000 0.226 132 L C 1.525 178.385 176.870 -0.016 0.000 1.089 132 L CA 0.554 55.342 54.840 -0.087 0.000 0.864 132 L CB -0.024 41.868 42.059 -0.279 0.000 1.067 132 L HN 0.397 nan 8.230 nan 0.000 0.477 133 G N 0.689 109.458 108.800 -0.052 0.000 2.162 133 G HA2 -0.265 3.703 3.960 0.014 0.000 0.260 133 G HA3 -0.265 3.703 3.960 0.014 0.000 0.260 133 G C 0.209 175.156 174.900 0.077 0.000 0.976 133 G CA 0.587 45.698 45.100 0.018 0.000 0.655 133 G HN 0.596 nan 8.290 nan 0.000 0.533 134 H N -2.193 116.869 119.070 -0.014 0.000 3.008 134 H HA 0.760 5.325 4.556 0.015 0.000 0.354 134 H C -0.453 174.868 175.328 -0.012 0.000 1.252 134 H CA -0.816 55.225 56.048 -0.011 0.000 1.117 134 H CB 0.948 30.706 29.762 -0.008 0.000 1.857 134 H HN 0.108 nan 8.280 nan 0.000 0.547 135 Q N 0.705 120.529 119.800 0.041 0.000 2.417 135 Q HA 0.392 4.740 4.340 0.014 0.000 0.241 135 Q C -1.008 175.014 176.000 0.037 0.000 1.008 135 Q CA -0.354 55.443 55.803 -0.011 0.000 0.901 135 Q CB 1.014 29.768 28.738 0.027 0.000 1.259 135 Q HN 0.486 nan 8.270 nan 0.000 0.489 136 V N 2.393 122.299 119.914 -0.014 0.000 2.581 136 V HA 0.674 4.803 4.120 0.014 0.000 0.303 136 V C 0.488 176.610 176.094 0.047 0.000 1.041 136 V CA -0.396 61.917 62.300 0.022 0.000 0.907 136 V CB 1.642 33.447 31.823 -0.030 0.000 0.994 136 V HN 0.901 nan 8.190 nan 0.000 0.442 137 G N 1.304 110.139 108.800 0.058 0.000 2.569 137 G HA2 0.154 4.122 3.960 0.014 0.000 0.249 137 G HA3 0.154 4.122 3.960 0.014 0.000 0.249 137 G C 0.940 175.875 174.900 0.059 0.000 1.216 137 G CA 0.181 45.319 45.100 0.064 0.000 0.845 137 G HN 1.001 nan 8.290 nan 0.000 0.568 138 H N 1.282 120.361 119.070 0.015 0.000 2.421 138 H HA -0.104 4.460 4.556 0.014 0.000 0.298 138 H C 2.240 177.577 175.328 0.014 0.000 1.087 138 H CA 1.454 57.509 56.048 0.012 0.000 1.330 138 H CB 0.147 29.915 29.762 0.009 0.000 1.388 138 H HN 0.496 nan 8.280 nan 0.000 0.526 139 R N 1.015 121.155 120.500 -0.600 0.000 2.091 139 R HA -0.107 4.241 4.340 0.014 0.000 0.238 139 R C 2.048 178.241 176.300 -0.177 0.000 1.136 139 R CA 1.622 57.472 56.100 -0.416 0.000 0.959 139 R CB -0.309 29.843 30.300 -0.245 0.000 0.856 139 R HN 0.436 nan 8.270 nan 0.000 0.437 140 D N 0.192 120.532 120.400 -0.099 0.000 2.117 140 D HA -0.076 4.572 4.640 0.014 0.000 0.198 140 D C 1.870 178.159 176.300 -0.019 0.000 0.982 140 D CA 0.894 54.871 54.000 -0.037 0.000 0.828 140 D CB -0.078 40.720 40.800 -0.004 0.000 0.967 140 D HN 0.055 nan 8.370 nan 0.000 0.464 141 I N 1.457 122.021 120.570 -0.010 0.000 2.179 141 I HA -0.187 3.991 4.170 0.014 0.000 0.242 141 I C 2.243 178.369 176.117 0.014 0.000 1.088 141 I CA 1.063 62.374 61.300 0.017 0.000 1.357 141 I CB -1.045 36.979 38.000 0.041 0.000 1.051 141 I HN 0.080 nan 8.210 nan 0.000 0.409 142 E N 0.371 120.566 120.200 -0.008 0.000 2.058 142 E HA -0.276 4.083 4.350 0.014 0.000 0.194 142 E C 2.148 178.744 176.600 -0.006 0.000 0.997 142 E CA 1.547 57.944 56.400 -0.004 0.000 0.801 142 E CB -0.148 29.531 29.700 -0.035 0.000 0.746 142 E HN 0.491 nan 8.360 nan 0.000 0.450 143 E N 0.883 121.070 120.200 -0.022 0.000 2.077 143 E HA -0.210 4.149 4.350 0.014 0.000 0.193 143 E C 2.137 178.739 176.600 0.002 0.000 0.989 143 E CA 0.925 57.318 56.400 -0.013 0.000 0.800 143 E CB -0.090 29.596 29.700 -0.022 0.000 0.746 143 E HN 0.260 nan 8.360 nan 0.000 0.452 144 I N 1.162 121.739 120.570 0.010 0.000 2.127 144 I HA -0.306 3.872 4.170 0.014 0.000 0.241 144 I C 2.537 178.673 176.117 0.032 0.000 1.075 144 I CA 0.769 62.084 61.300 0.025 0.000 1.334 144 I CB -0.342 37.682 38.000 0.040 0.000 1.040 144 I HN 0.223 nan 8.210 nan 0.000 0.405 145 I N 0.661 121.253 120.570 0.036 0.000 2.163 145 I HA -0.303 3.875 4.170 0.014 0.000 0.243 145 I C 2.693 178.828 176.117 0.031 0.000 1.085 145 I CA 1.607 62.932 61.300 0.041 0.000 1.347 145 I CB -1.202 36.824 38.000 0.043 0.000 1.044 145 I HN 0.266 nan 8.210 nan 0.000 0.408 146 R N 0.696 121.209 120.500 0.021 0.000 2.096 146 R HA -0.209 4.140 4.340 0.014 0.000 0.240 146 R C 1.820 178.128 176.300 0.012 0.000 1.139 146 R CA 1.981 58.090 56.100 0.015 0.000 0.952 146 R CB -0.088 30.217 30.300 0.008 0.000 0.854 146 R HN 0.334 nan 8.270 nan 0.000 0.436 147 D N -0.897 119.509 120.400 0.010 0.000 2.269 147 D HA -0.075 4.573 4.640 0.014 0.000 0.208 147 D C 1.495 177.798 176.300 0.005 0.000 0.963 147 D CA 0.817 54.820 54.000 0.005 0.000 0.864 147 D CB 0.311 41.111 40.800 0.001 0.000 0.936 147 D HN 0.120 nan 8.370 nan 0.000 0.505 148 V N 0.191 120.114 119.914 0.014 0.000 3.379 148 V HA -0.015 4.113 4.120 0.014 0.000 0.249 148 V C 0.159 176.268 176.094 0.025 0.000 1.184 148 V CA 0.035 62.344 62.300 0.016 0.000 1.106 148 V CB 0.538 32.378 31.823 0.029 0.000 0.826 148 V HN 0.006 nan 8.190 nan 0.000 0.465 149 D N 0.289 120.707 120.400 0.030 0.000 2.365 149 D HA 0.184 4.832 4.640 0.014 0.000 0.237 149 D C 0.836 177.152 176.300 0.026 0.000 1.190 149 D CA 0.150 54.172 54.000 0.036 0.000 0.867 149 D CB 0.900 41.725 40.800 0.041 0.000 1.050 149 D HN 0.158 nan 8.370 nan 0.000 0.491 150 L N 3.129 124.367 121.223 0.025 0.000 2.509 150 L HA 0.059 4.408 4.340 0.014 0.000 0.222 150 L C 1.270 178.151 176.870 0.019 0.000 1.123 150 L CA 0.216 55.067 54.840 0.017 0.000 0.856 150 L CB -0.164 41.903 42.059 0.013 0.000 0.985 150 L HN 0.431 nan 8.230 nan 0.000 0.456 151 N N -0.895 117.820 118.700 0.025 0.000 2.200 151 N HA 0.082 4.831 4.740 0.014 0.000 0.224 151 N C 1.115 176.639 175.510 0.024 0.000 1.179 151 N CA 0.473 53.537 53.050 0.024 0.000 0.877 151 N CB 0.501 39.004 38.487 0.026 0.000 1.072 151 N HN 0.073 nan 8.380 nan 0.000 0.519 152 G N 1.919 110.734 108.800 0.025 0.000 2.180 152 G HA2 -0.371 3.598 3.960 0.014 0.000 0.263 152 G HA3 -0.371 3.598 3.960 0.014 0.000 0.263 152 G C 0.475 175.391 174.900 0.026 0.000 0.989 152 G CA 0.789 45.903 45.100 0.024 0.000 0.692 152 G HN 0.648 nan 8.290 nan 0.000 0.526 153 D N -0.291 120.127 120.400 0.031 0.000 2.349 153 D HA 0.307 4.955 4.640 0.014 0.000 0.224 153 D C 1.887 178.208 176.300 0.035 0.000 1.029 153 D CA 0.769 54.789 54.000 0.032 0.000 0.879 153 D CB -0.755 40.066 40.800 0.036 0.000 0.906 153 D HN 1.538 nan 8.370 nan 0.000 0.528 154 G N -0.847 107.976 108.800 0.037 0.000 2.168 154 G HA2 -0.221 3.747 3.960 0.014 0.000 0.263 154 G HA3 -0.221 3.747 3.960 0.014 0.000 0.263 154 G C 0.507 175.435 174.900 0.047 0.000 0.977 154 G CA 0.745 45.869 45.100 0.039 0.000 0.659 154 G HN 0.857 nan 8.290 nan 0.000 0.533 155 R N -1.222 119.310 120.500 0.054 0.000 2.888 155 R HA 0.915 5.264 4.340 0.014 0.000 0.266 155 R C -0.491 175.860 176.300 0.084 0.000 1.020 155 R CA 0.049 56.188 56.100 0.064 0.000 0.963 155 R CB 1.493 31.830 30.300 0.060 0.000 1.197 155 R HN 1.046 nan 8.270 nan 0.000 0.481 156 V N 2.917 122.895 119.914 0.107 0.000 2.347 156 V HA 0.331 4.459 4.120 0.014 0.000 0.280 156 V C -0.598 175.640 176.094 0.240 0.000 1.021 156 V CA -0.781 61.609 62.300 0.151 0.000 0.847 156 V CB 0.901 32.822 31.823 0.165 0.000 0.990 156 V HN 1.074 nan 8.190 nan 0.000 0.444 157 D N 2.894 123.427 120.400 0.221 0.000 2.506 157 D HA 0.160 4.808 4.640 0.014 0.000 0.272 157 D C 1.015 177.442 176.300 0.211 0.000 1.214 157 D CA -0.692 53.456 54.000 0.247 0.000 1.067 157 D CB 0.613 41.492 40.800 0.132 0.000 1.117 157 D HN 0.245 nan 8.370 nan 0.000 0.578 158 F N -0.227 119.563 119.950 -0.266 0.000 2.126 158 F HA -0.120 4.415 4.527 0.014 0.000 0.299 158 F C 2.122 177.872 175.800 -0.084 0.000 1.096 158 F CA 1.744 59.431 58.000 -0.522 0.000 1.255 158 F CB -0.067 38.531 39.000 -0.671 0.000 0.997 158 F HN 0.467 nan 8.300 nan 0.000 0.479 159 E N 0.001 120.190 120.200 -0.018 0.000 2.077 159 E HA -0.243 4.116 4.350 0.014 0.000 0.193 159 E C 2.093 178.646 176.600 -0.079 0.000 0.989 159 E CA 1.624 57.990 56.400 -0.056 0.000 0.800 159 E CB -0.118 29.598 29.700 0.027 0.000 0.746 159 E HN 0.588 nan 8.360 nan 0.000 0.452 160 E N -0.363 119.837 120.200 -0.001 0.000 2.106 160 E HA -0.174 4.184 4.350 0.014 0.000 0.192 160 E C 1.790 178.396 176.600 0.010 0.000 0.984 160 E CA 0.835 57.246 56.400 0.018 0.000 0.806 160 E CB -0.157 29.583 29.700 0.067 0.000 0.750 160 E HN 0.226 nan 8.360 nan 0.000 0.458 161 F N 0.894 120.752 119.950 -0.154 0.000 2.146 161 F HA -0.160 4.375 4.527 0.013 0.000 0.298 161 F C 2.031 177.652 175.800 -0.298 0.000 1.096 161 F CA 0.894 58.776 58.000 -0.197 0.000 1.275 161 F CB -0.179 38.762 39.000 -0.099 0.000 1.008 161 F HN -0.214 nan 8.300 nan 0.000 0.480 162 V N 0.839 120.515 119.914 -0.397 0.000 2.407 162 V HA -0.280 3.848 4.120 0.014 0.000 0.248 162 V C 2.473 178.375 176.094 -0.319 0.000 1.055 162 V CA 2.101 64.122 62.300 -0.464 0.000 1.049 162 V CB -0.661 30.879 31.823 -0.470 0.000 0.662 162 V HN 0.270 nan 8.190 nan 0.000 0.455 163 R N -0.872 119.492 120.500 -0.227 0.000 2.115 163 R HA -0.068 4.280 4.340 0.014 0.000 0.230 163 R C 2.295 178.492 176.300 -0.172 0.000 1.111 163 R CA 1.338 57.343 56.100 -0.158 0.000 0.976 163 R CB -0.306 29.935 30.300 -0.099 0.000 0.870 163 R HN 0.439 nan 8.270 nan 0.000 0.445 164 M N -0.752 118.710 119.600 -0.230 0.000 2.267 164 M HA -0.161 4.327 4.480 0.014 0.000 0.263 164 M C 1.089 177.240 176.300 -0.248 0.000 1.063 164 M CA 1.472 56.633 55.300 -0.231 0.000 1.090 164 M CB 0.125 32.542 32.600 -0.303 0.000 1.392 164 M HN 0.074 nan 8.290 nan 0.000 0.422 165 M N -0.880 118.536 119.600 -0.306 0.000 2.576 165 M HA 0.155 4.644 4.480 0.014 0.000 0.322 165 M C -0.465 175.739 176.300 -0.161 0.000 1.184 165 M CA 0.022 55.180 55.300 -0.238 0.000 0.967 165 M CB 0.716 33.136 32.600 -0.300 0.000 1.372 165 M HN -0.180 nan 8.290 nan 0.000 0.509 166 S N -0.423 115.193 115.700 -0.140 0.000 2.568 166 S HA 0.639 5.118 4.470 0.014 0.000 0.302 166 S C 0.099 174.654 174.600 -0.074 0.000 1.082 166 S CA -0.998 57.144 58.200 -0.097 0.000 1.009 166 S CB 2.042 65.186 63.200 -0.093 0.000 1.069 166 S HN 0.286 nan 8.310 nan 0.000 0.500 167 R N 0.000 120.466 120.500 -0.056 0.000 2.786 167 R HA 0.000 4.348 4.340 0.014 0.000 0.208 167 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 167 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535