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 2yyh_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFNVKTPLLA TDVIIRLWDG ENFKGIVLIE RKYPPVGLAL PGGFVEVGER DATA SEQUENCE VEEAAAREXR EETGLEVRLH KLXGVYSDPE RDPRAHVVSV VWIGDAQGEP DATA SEQUENCE KAGSDAKKVK VYRLEEIPLD KLVFDHKKII LDFLKGNY 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 175.008 174.900 0.179 0.000 0.946 2 G CA 0.000 45.161 45.100 0.101 0.000 0.502 3 F N 0.811 120.760 119.950 -0.002 0.000 2.251 3 F HA -0.256 4.270 4.527 -0.000 0.000 0.173 3 F C 0.501 176.300 175.800 -0.002 0.000 1.018 3 F CA 0.607 58.606 58.000 -0.002 0.000 0.811 3 F CB -0.287 38.712 39.000 -0.002 0.000 0.827 3 F HN 0.512 nan 8.300 nan 0.000 0.800 4 N N 3.824 122.446 118.700 -0.130 0.000 3.193 4 N HA 0.241 4.981 4.740 -0.000 0.000 0.312 4 N C -0.609 174.731 175.510 -0.283 0.000 1.261 4 N CA -0.005 52.950 53.050 -0.157 0.000 1.208 4 N CB 0.328 38.763 38.487 -0.087 0.000 1.471 4 N HN 0.283 nan 8.380 nan 0.000 0.548 5 V N -1.820 117.863 119.914 -0.385 0.000 2.531 5 V HA 0.498 4.618 4.120 -0.000 0.000 0.301 5 V C -0.580 175.408 176.094 -0.176 0.000 1.034 5 V CA -1.044 61.040 62.300 -0.360 0.000 0.865 5 V CB 1.862 33.315 31.823 -0.617 0.000 0.995 5 V HN 0.106 nan 8.190 nan 0.000 0.424 6 K N 3.530 123.863 120.400 -0.112 0.000 2.244 6 K HA 0.762 5.082 4.320 -0.000 0.000 0.260 6 K C -0.104 176.473 176.600 -0.039 0.000 0.951 6 K CA -0.343 55.909 56.287 -0.058 0.000 0.826 6 K CB 2.215 34.691 32.500 -0.039 0.000 1.108 6 K HN 1.063 nan 8.250 nan 0.000 0.433 7 T N -0.466 114.072 114.554 -0.026 0.000 2.864 7 T HA 0.578 4.928 4.350 -0.000 0.000 0.289 7 T C -2.524 172.152 174.700 -0.039 0.000 1.082 7 T CA -1.900 60.185 62.100 -0.025 0.000 1.009 7 T CB 1.193 70.049 68.868 -0.020 0.000 1.234 7 T HN 0.173 nan 8.240 nan 0.000 0.526 8 P HA 0.425 nan 4.420 nan 0.000 0.271 8 P C -0.807 176.438 177.300 -0.091 0.000 1.233 8 P CA -0.667 62.319 63.100 -0.190 0.000 0.789 8 P CB 0.145 31.517 31.700 -0.547 0.000 0.951 9 L N 0.870 122.069 121.223 -0.040 0.000 2.436 9 L HA 0.266 4.606 4.340 -0.000 0.000 0.265 9 L C 0.080 177.000 176.870 0.083 0.000 1.168 9 L CA -0.028 54.833 54.840 0.036 0.000 0.815 9 L CB -0.184 41.922 42.059 0.079 0.000 1.109 9 L HN 0.252 nan 8.230 nan 0.000 0.462 10 L N 2.369 123.669 121.223 0.129 0.000 2.296 10 L HA 0.828 5.168 4.340 -0.000 0.000 0.286 10 L C -0.322 176.667 176.870 0.199 0.000 1.023 10 L CA 0.066 54.978 54.840 0.121 0.000 0.812 10 L CB 0.957 43.065 42.059 0.081 0.000 1.223 10 L HN 0.724 nan 8.230 nan 0.000 0.421 11 A N 2.856 125.732 122.820 0.093 0.000 2.486 11 A HA 0.893 5.213 4.320 -0.000 0.000 0.289 11 A C -0.827 176.752 177.584 -0.009 0.000 1.176 11 A CA -0.441 51.593 52.037 -0.006 0.000 0.757 11 A CB 1.895 20.741 19.000 -0.256 0.000 1.337 11 A HN 0.606 nan 8.150 nan 0.000 0.423 12 T N 0.142 114.683 114.554 -0.022 0.000 2.993 12 T HA 0.557 4.907 4.350 -0.000 0.000 0.312 12 T C -2.016 172.691 174.700 0.011 0.000 1.115 12 T CA -0.577 61.552 62.100 0.049 0.000 1.027 12 T CB 1.078 70.074 68.868 0.213 0.000 1.116 12 T HN 0.627 nan 8.240 nan 0.000 0.464 13 D N 1.964 122.363 120.400 -0.002 0.000 2.490 13 D HA 0.661 5.300 4.640 -0.000 0.000 0.232 13 D C -0.856 175.455 176.300 0.018 0.000 1.053 13 D CA -0.346 53.620 54.000 -0.056 0.000 0.914 13 D CB 2.469 43.141 40.800 -0.214 0.000 1.431 13 D HN 0.380 nan 8.370 nan 0.000 0.483 14 V N 1.290 121.194 119.914 -0.017 0.000 2.638 14 V HA 0.391 4.511 4.120 -0.000 0.000 0.306 14 V C -0.013 176.027 176.094 -0.090 0.000 1.052 14 V CA -0.777 61.531 62.300 0.013 0.000 0.885 14 V CB 2.108 33.962 31.823 0.050 0.000 0.999 14 V HN 0.420 nan 8.190 nan 0.000 0.424 15 I N 5.345 125.825 120.570 -0.150 0.000 2.291 15 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 15 I C -0.367 175.646 176.117 -0.173 0.000 1.050 15 I CA -0.051 61.078 61.300 -0.286 0.000 1.245 15 I CB 0.712 38.341 38.000 -0.619 0.000 1.405 15 I HN 0.460 nan 8.210 nan 0.000 0.478 16 I N 7.019 127.537 120.570 -0.086 0.000 2.291 16 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 16 I C 0.450 176.607 176.117 0.065 0.000 1.064 16 I CA -0.474 60.831 61.300 0.009 0.000 1.269 16 I CB 0.282 38.296 38.000 0.023 0.000 1.418 16 I HN 0.434 nan 8.210 nan 0.000 0.485 17 R N 5.232 125.835 120.500 0.172 0.000 2.288 17 R HA 0.316 4.655 4.340 -0.000 0.000 0.330 17 R C -0.639 175.827 176.300 0.277 0.000 1.069 17 R CA -0.698 55.598 56.100 0.327 0.000 0.941 17 R CB 0.732 31.314 30.300 0.470 0.000 0.998 17 R HN 0.409 nan 8.270 nan 0.000 0.452 18 L N 4.447 125.698 121.223 0.048 0.000 2.312 18 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 18 L C -1.296 175.499 176.870 -0.125 0.000 1.070 18 L CA -0.143 54.716 54.840 0.032 0.000 0.805 18 L CB 0.606 42.631 42.059 -0.055 0.000 1.174 18 L HN 0.456 nan 8.230 nan 0.000 0.434 19 W N 3.106 124.451 121.300 0.075 0.000 2.864 19 W HA 0.443 5.103 4.660 -0.000 0.000 0.343 19 W C -0.632 175.907 176.519 0.034 0.000 1.109 19 W CA -0.577 56.819 57.345 0.085 0.000 1.192 19 W CB 1.288 30.812 29.460 0.108 0.000 1.426 19 W HN 0.404 nan 8.180 nan 0.000 0.529 20 D N 1.037 121.599 120.400 0.270 0.000 2.443 20 D HA 0.402 5.042 4.640 -0.000 0.000 0.281 20 D C 0.705 177.114 176.300 0.182 0.000 1.210 20 D CA 0.844 54.938 54.000 0.155 0.000 0.875 20 D CB 0.229 41.072 40.800 0.072 0.000 1.125 20 D HN 0.589 nan 8.370 nan 0.000 0.503 21 G N 3.310 112.222 108.800 0.187 0.000 2.527 21 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.262 21 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.262 21 G C 0.683 175.713 174.900 0.217 0.000 1.153 21 G CA 0.076 45.262 45.100 0.144 0.000 0.954 21 G HN 0.436 nan 8.290 nan 0.000 0.552 22 E N 1.612 121.933 120.200 0.202 0.000 2.479 22 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 22 E C 0.095 176.962 176.600 0.446 0.000 1.049 22 E CA -0.212 56.348 56.400 0.267 0.000 0.870 22 E CB -0.009 29.780 29.700 0.149 0.000 0.944 22 E HN 0.340 nan 8.360 nan 0.000 0.492 23 N N 1.410 120.329 118.700 0.366 0.000 2.414 23 N HA 0.057 4.797 4.740 -0.000 0.000 0.256 23 N C -0.817 174.807 175.510 0.190 0.000 1.029 23 N CA -0.084 53.114 53.050 0.247 0.000 0.948 23 N CB 0.665 39.226 38.487 0.123 0.000 1.102 23 N HN 0.005 nan 8.380 nan 0.000 0.496 24 F N 3.145 122.953 119.950 -0.237 0.000 2.427 24 F HA 0.201 4.728 4.527 -0.000 0.000 0.352 24 F C 1.097 176.662 175.800 -0.392 0.000 1.100 24 F CA -0.292 57.246 58.000 -0.770 0.000 1.191 24 F CB 0.848 39.298 39.000 -0.917 0.000 1.128 24 F HN 0.224 nan 8.300 nan 0.000 0.533 25 K N 3.975 123.802 120.400 -0.955 0.000 2.367 25 K HA 0.437 4.757 4.320 -0.000 0.000 0.195 25 K C 0.886 176.957 176.600 -0.881 0.000 1.060 25 K CA 0.647 56.514 56.287 -0.700 0.000 1.022 25 K CB 0.170 32.446 32.500 -0.374 0.000 0.894 25 K HN 0.939 nan 8.250 nan 0.000 0.540 26 G N 1.269 109.153 108.800 -1.527 0.000 2.255 26 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 26 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 26 G C -1.445 173.237 174.900 -0.364 0.000 1.307 26 G CA -0.497 44.072 45.100 -0.886 0.000 1.162 26 G HN 0.082 nan 8.290 nan 0.000 0.494 27 I N 0.082 120.597 120.570 -0.092 0.000 2.648 27 I HA 0.672 4.842 4.170 -0.000 0.000 0.304 27 I C -0.148 175.975 176.117 0.009 0.000 1.009 27 I CA -1.269 60.032 61.300 0.002 0.000 1.114 27 I CB 1.951 39.981 38.000 0.049 0.000 1.293 27 I HN 0.427 nan 8.210 nan 0.000 0.449 28 V N 7.645 127.561 119.914 0.004 0.000 2.364 28 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 28 V C 0.137 176.258 176.094 0.046 0.000 1.036 28 V CA -0.289 62.019 62.300 0.013 0.000 0.880 28 V CB 0.915 32.739 31.823 0.001 0.000 0.991 28 V HN 0.501 nan 8.190 nan 0.000 0.460 29 L N 5.225 126.507 121.223 0.099 0.000 2.286 29 L HA 0.687 5.027 4.340 -0.000 0.000 0.265 29 L C -0.853 176.084 176.870 0.111 0.000 1.012 29 L CA -0.939 53.979 54.840 0.129 0.000 0.818 29 L CB 2.240 44.434 42.059 0.224 0.000 1.337 29 L HN 0.344 nan 8.230 nan 0.000 0.438 30 I N 0.731 121.368 120.570 0.113 0.000 2.465 30 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 30 I C -0.347 175.825 176.117 0.091 0.000 1.014 30 I CA -0.436 60.917 61.300 0.090 0.000 1.093 30 I CB 1.840 39.892 38.000 0.087 0.000 1.267 30 I HN 0.613 nan 8.210 nan 0.000 0.431 31 E N 5.935 126.173 120.200 0.063 0.000 2.014 31 E HA 0.305 4.654 4.350 -0.000 0.000 0.275 31 E C -0.472 176.135 176.600 0.012 0.000 0.997 31 E CA -0.561 55.864 56.400 0.042 0.000 0.804 31 E CB 1.077 30.797 29.700 0.033 0.000 1.090 31 E HN 0.358 nan 8.360 nan 0.000 0.401 32 R N 2.088 122.596 120.500 0.013 0.000 2.490 32 R HA 0.136 4.476 4.340 -0.000 0.000 0.280 32 R C 1.063 177.327 176.300 -0.060 0.000 1.077 32 R CA -0.234 55.865 56.100 -0.001 0.000 1.065 32 R CB 0.912 31.232 30.300 0.032 0.000 1.003 32 R HN 0.208 nan 8.270 nan 0.000 0.470 33 K N 1.637 121.950 120.400 -0.145 0.000 2.335 33 K HA 0.090 4.410 4.320 -0.000 0.000 0.195 33 K C -0.060 176.413 176.600 -0.212 0.000 1.058 33 K CA 0.726 56.873 56.287 -0.235 0.000 0.988 33 K CB 0.390 32.654 32.500 -0.393 0.000 0.880 33 K HN 0.381 nan 8.250 nan 0.000 0.513 34 Y N 2.350 122.654 120.300 0.007 0.000 2.320 34 Y HA 0.226 4.776 4.550 0.001 0.000 0.324 34 Y C -1.968 173.925 175.900 -0.012 0.000 1.190 34 Y CA -3.311 54.794 58.100 0.008 0.000 1.215 34 Y CB 0.085 38.563 38.460 0.031 0.000 1.221 34 Y HN -0.038 nan 8.280 nan 0.000 0.486 35 P HA 0.063 nan 4.420 nan 0.000 0.267 35 P C -2.587 174.723 177.300 0.016 0.000 1.205 35 P CA -0.971 62.153 63.100 0.040 0.000 0.765 35 P CB 0.263 31.986 31.700 0.038 0.000 0.828 36 P HA 0.102 nan 4.420 nan 0.000 0.271 36 P C -0.366 176.824 177.300 -0.184 0.000 1.226 36 P CA -0.036 62.914 63.100 -0.249 0.000 0.765 36 P CB 0.366 31.712 31.700 -0.589 0.000 0.835 37 V N 3.832 123.675 119.914 -0.118 0.000 2.455 37 V HA 0.649 4.769 4.120 -0.000 0.000 0.273 37 V C 0.964 176.995 176.094 -0.105 0.000 1.045 37 V CA 0.950 63.200 62.300 -0.083 0.000 0.976 37 V CB 0.166 31.956 31.823 -0.055 0.000 0.993 37 V HN 0.984 nan 8.190 nan 0.000 0.475 38 G N 4.025 112.774 108.800 -0.085 0.000 2.343 38 G HA2 0.297 4.257 3.960 -0.000 0.000 0.289 38 G HA3 0.297 4.257 3.960 -0.000 0.000 0.289 38 G C -1.828 173.050 174.900 -0.036 0.000 1.295 38 G CA -0.966 44.090 45.100 -0.073 0.000 0.869 38 G HN 0.554 nan 8.290 nan 0.000 0.522 39 L N 0.899 122.110 121.223 -0.020 0.000 2.371 39 L HA 0.837 5.177 4.340 -0.000 0.000 0.272 39 L C 0.626 177.537 176.870 0.068 0.000 1.124 39 L CA 0.787 55.645 54.840 0.030 0.000 0.816 39 L CB 0.948 43.008 42.059 0.002 0.000 1.129 39 L HN 1.729 nan 8.230 nan 0.000 0.448 40 A N 4.354 127.263 122.820 0.147 0.000 2.609 40 A HA 0.610 4.930 4.320 -0.000 0.000 0.291 40 A C -1.352 176.404 177.584 0.286 0.000 1.096 40 A CA -0.740 51.486 52.037 0.316 0.000 0.684 40 A CB 0.707 19.908 19.000 0.335 0.000 1.282 40 A HN 0.607 nan 8.150 nan 0.000 0.412 41 L N 2.081 123.509 121.223 0.342 0.000 2.452 41 L HA 0.350 4.690 4.340 -0.000 0.000 0.267 41 L C -1.767 175.138 176.870 0.058 0.000 1.188 41 L CA -1.525 53.321 54.840 0.011 0.000 0.821 41 L CB 0.878 42.729 42.059 -0.348 0.000 1.102 41 L HN 0.514 nan 8.230 nan 0.000 0.470 42 P HA 0.311 nan 4.420 nan 0.000 0.280 42 P C -0.439 176.856 177.300 -0.008 0.000 1.244 42 P CA 0.003 63.117 63.100 0.023 0.000 0.784 42 P CB 1.539 33.248 31.700 0.015 0.000 0.913 43 G N 0.441 109.236 108.800 -0.009 0.000 2.320 43 G HA2 0.594 4.554 3.960 -0.000 0.000 0.296 43 G HA3 0.594 4.554 3.960 -0.000 0.000 0.296 43 G C -1.285 173.569 174.900 -0.078 0.000 1.306 43 G CA -0.053 45.020 45.100 -0.045 0.000 0.836 43 G HN 0.744 nan 8.290 nan 0.000 0.517 44 G N -1.776 106.952 108.800 -0.121 0.000 2.488 44 G HA2 0.613 4.573 3.960 -0.000 0.000 0.301 44 G HA3 0.613 4.573 3.960 -0.000 0.000 0.301 44 G C -1.499 173.287 174.900 -0.190 0.000 1.339 44 G CA -0.796 44.201 45.100 -0.172 0.000 0.803 44 G HN 0.631 nan 8.290 nan 0.000 0.482 45 F N -0.009 119.950 119.950 0.014 0.000 2.418 45 F HA 0.465 4.992 4.527 0.001 0.000 0.341 45 F C 1.064 176.877 175.800 0.022 0.000 1.120 45 F CA -0.254 57.753 58.000 0.013 0.000 1.232 45 F CB 1.491 40.498 39.000 0.011 0.000 1.175 45 F HN 0.118 nan 8.300 nan 0.000 0.569 46 V N 2.707 122.766 119.914 0.242 0.000 2.498 46 V HA 0.151 4.271 4.120 -0.000 0.000 0.279 46 V C 0.085 176.254 176.094 0.124 0.000 1.048 46 V CA -0.802 61.586 62.300 0.147 0.000 0.967 46 V CB 1.021 32.917 31.823 0.122 0.000 0.988 46 V HN 0.670 nan 8.190 nan 0.000 0.473 47 E N 2.421 122.674 120.200 0.088 0.000 2.319 47 E HA 0.359 4.709 4.350 -0.000 0.000 0.268 47 E C -0.633 175.993 176.600 0.043 0.000 1.050 47 E CA -0.638 55.797 56.400 0.059 0.000 0.878 47 E CB 1.675 31.403 29.700 0.047 0.000 1.066 47 E HN 0.480 nan 8.360 nan 0.000 0.406 48 V N 2.036 121.967 119.914 0.029 0.000 2.673 48 V HA 0.146 4.266 4.120 -0.000 0.000 0.303 48 V C 1.338 177.444 176.094 0.021 0.000 1.046 48 V CA 1.499 63.813 62.300 0.024 0.000 1.126 48 V CB 0.584 32.417 31.823 0.016 0.000 0.934 48 V HN 1.066 nan 8.190 nan 0.000 0.487 49 G N 3.283 112.095 108.800 0.020 0.000 2.162 49 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 49 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 49 G C 0.074 174.984 174.900 0.017 0.000 0.976 49 G CA 0.438 45.547 45.100 0.014 0.000 0.655 49 G HN 0.849 nan 8.290 nan 0.000 0.533 50 E N 0.051 120.266 120.200 0.025 0.000 2.199 50 E HA 0.591 4.941 4.350 -0.000 0.000 0.269 50 E C 0.517 177.137 176.600 0.033 0.000 0.899 50 E CA -1.123 55.292 56.400 0.026 0.000 0.772 50 E CB 0.991 30.709 29.700 0.031 0.000 1.155 50 E HN 0.346 nan 8.360 nan 0.000 0.408 51 R N 2.217 122.731 120.500 0.024 0.000 2.539 51 R HA 0.105 4.445 4.340 -0.000 0.000 0.275 51 R C 1.210 177.540 176.300 0.050 0.000 1.077 51 R CA -0.382 55.739 56.100 0.034 0.000 1.097 51 R CB 0.908 31.215 30.300 0.012 0.000 1.018 51 R HN 0.431 nan 8.270 nan 0.000 0.483 52 V N 2.455 122.429 119.914 0.100 0.000 2.332 52 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 52 V C 1.712 177.859 176.094 0.089 0.000 1.055 52 V CA 1.973 64.375 62.300 0.170 0.000 1.038 52 V CB -0.468 31.550 31.823 0.325 0.000 0.651 52 V HN 0.730 nan 8.190 nan 0.000 0.450 53 E N 0.037 120.205 120.200 -0.053 0.000 2.153 53 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 53 E C 2.188 178.662 176.600 -0.210 0.000 0.988 53 E CA 1.313 57.508 56.400 -0.341 0.000 0.811 53 E CB -0.200 29.263 29.700 -0.395 0.000 0.746 53 E HN 0.706 nan 8.360 nan 0.000 0.466 54 E N 0.226 120.367 120.200 -0.098 0.000 2.107 54 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 54 E C 2.081 178.658 176.600 -0.039 0.000 0.982 54 E CA 0.805 57.166 56.400 -0.064 0.000 0.809 54 E CB -0.112 29.568 29.700 -0.032 0.000 0.756 54 E HN 0.270 nan 8.360 nan 0.000 0.459 55 A N 1.686 124.502 122.820 -0.007 0.000 1.930 55 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 55 A C 2.394 179.983 177.584 0.008 0.000 1.175 55 A CA 1.568 53.618 52.037 0.022 0.000 0.627 55 A CB -0.551 18.486 19.000 0.062 0.000 0.815 55 A HN 0.278 nan 8.150 nan 0.000 0.443 56 A N -0.033 122.777 122.820 -0.017 0.000 1.873 56 A HA 0.176 4.496 4.320 -0.000 0.000 0.215 56 A C 2.526 180.071 177.584 -0.065 0.000 1.186 56 A CA 2.073 54.089 52.037 -0.036 0.000 0.616 56 A CB -1.090 17.824 19.000 -0.143 0.000 0.823 56 A HN 1.050 nan 8.150 nan 0.000 0.442 57 A N -0.377 122.381 122.820 -0.103 0.000 1.902 57 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 57 A C 2.274 179.834 177.584 -0.040 0.000 1.181 57 A CA 1.836 53.824 52.037 -0.081 0.000 0.623 57 A CB -0.509 18.434 19.000 -0.095 0.000 0.818 57 A HN 0.565 nan 8.150 nan 0.000 0.443 58 R N -0.174 120.310 120.500 -0.027 0.000 2.066 58 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 58 R C 0.579 176.881 176.300 0.002 0.000 1.131 58 R CA 0.997 57.092 56.100 -0.008 0.000 0.955 58 R CB -0.186 30.115 30.300 0.003 0.000 0.851 58 R HN 0.463 nan 8.270 nan 0.000 0.432 62 E N 1.909 122.117 120.200 0.013 0.000 2.047 62 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 62 E C 1.247 177.862 176.600 0.025 0.000 0.987 62 E CA 1.474 57.886 56.400 0.021 0.000 0.799 62 E CB 0.235 29.951 29.700 0.026 0.000 0.752 62 E HN 0.297 nan 8.360 nan 0.000 0.449 63 E N -1.049 119.166 120.200 0.024 0.000 2.190 63 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 63 E C 1.644 178.257 176.600 0.021 0.000 0.978 63 E CA 1.376 57.793 56.400 0.028 0.000 0.839 63 E CB 0.453 30.173 29.700 0.033 0.000 0.787 63 E HN 0.373 nan 8.360 nan 0.000 0.473 64 T N -4.500 110.063 114.554 0.015 0.000 2.975 64 T HA 0.258 4.608 4.350 -0.000 0.000 0.257 64 T C 1.462 176.166 174.700 0.008 0.000 1.003 64 T CA 0.412 62.519 62.100 0.010 0.000 0.932 64 T CB 0.955 69.829 68.868 0.010 0.000 1.087 64 T HN 0.179 nan 8.240 nan 0.000 0.512 65 G N 1.655 110.461 108.800 0.009 0.000 2.166 65 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 65 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 65 G C -0.085 174.819 174.900 0.007 0.000 0.986 65 G CA 0.597 45.701 45.100 0.007 0.000 0.683 65 G HN 0.660 nan 8.290 nan 0.000 0.527 66 L N -0.530 120.698 121.223 0.008 0.000 2.360 66 L HA 0.655 4.995 4.340 -0.000 0.000 0.271 66 L C 0.431 177.306 176.870 0.008 0.000 1.057 66 L CA -1.013 53.834 54.840 0.012 0.000 0.803 66 L CB 1.497 43.567 42.059 0.020 0.000 1.207 66 L HN 0.088 nan 8.230 nan 0.000 0.445 67 E N 1.777 121.983 120.200 0.010 0.000 2.028 67 E HA 0.297 4.647 4.350 -0.000 0.000 0.266 67 E C -1.305 175.299 176.600 0.006 0.000 0.962 67 E CA -0.389 56.012 56.400 0.001 0.000 0.784 67 E CB 0.750 30.450 29.700 0.000 0.000 1.114 67 E HN 0.220 nan 8.360 nan 0.000 0.414 68 V N 5.099 125.012 119.914 -0.002 0.000 2.439 68 V HA 0.391 4.510 4.120 -0.000 0.000 0.282 68 V C 0.409 176.493 176.094 -0.017 0.000 1.039 68 V CA -0.702 61.601 62.300 0.005 0.000 0.913 68 V CB 1.371 33.197 31.823 0.004 0.000 0.983 68 V HN 0.527 nan 8.190 nan 0.000 0.460 69 R N 4.990 125.491 120.500 0.001 0.000 2.198 69 R HA 0.470 4.809 4.340 -0.000 0.000 0.339 69 R C -0.632 175.674 176.300 0.010 0.000 1.020 69 R CA -0.590 55.504 56.100 -0.010 0.000 0.864 69 R CB 0.432 30.733 30.300 0.001 0.000 1.105 69 R HN 0.715 nan 8.270 nan 0.000 0.463 70 L N 4.017 125.208 121.223 -0.054 0.000 2.490 70 L HA 0.016 4.355 4.340 -0.000 0.000 0.274 70 L C 0.951 177.870 176.870 0.081 0.000 1.201 70 L CA 0.224 55.038 54.840 -0.043 0.000 0.869 70 L CB 0.543 42.423 42.059 -0.299 0.000 1.123 70 L HN 0.801 nan 8.230 nan 0.000 0.484 71 H N 1.774 120.883 119.070 0.065 0.000 2.800 71 H HA 0.257 4.813 4.556 -0.000 0.000 0.257 71 H C -0.211 175.202 175.328 0.142 0.000 0.967 71 H CA 0.206 56.307 56.048 0.088 0.000 1.192 71 H CB 0.772 30.593 29.762 0.099 0.000 1.441 71 H HN 0.518 nan 8.280 nan 0.000 0.461 72 K N 0.273 120.785 120.400 0.187 0.000 2.557 72 K HA 0.320 4.640 4.320 -0.000 0.000 0.261 72 K C -1.741 175.024 176.600 0.276 0.000 0.932 72 K CA -0.794 55.584 56.287 0.152 0.000 0.829 72 K CB 1.289 33.860 32.500 0.118 0.000 1.358 72 K HN 0.104 nan 8.250 nan 0.000 0.430 76 V N 0.510 120.213 119.914 -0.352 0.000 2.483 76 V HA 0.537 4.657 4.120 -0.000 0.000 0.297 76 V C -1.395 174.460 176.094 -0.399 0.000 1.027 76 V CA -0.685 61.468 62.300 -0.246 0.000 0.855 76 V CB 1.295 33.006 31.823 -0.186 0.000 0.995 76 V HN 0.638 nan 8.190 nan 0.000 0.424 77 Y N 2.550 122.820 120.300 -0.050 0.000 2.328 77 Y HA 0.482 5.032 4.550 -0.000 0.000 0.337 77 Y C 0.938 176.853 175.900 0.025 0.000 0.966 77 Y CA -0.424 57.673 58.100 -0.004 0.000 1.136 77 Y CB 2.236 40.697 38.460 0.003 0.000 1.170 77 Y HN 0.669 nan 8.280 nan 0.000 0.470 78 S N -0.210 115.574 115.700 0.141 0.000 3.031 78 S HA 0.056 4.526 4.470 -0.000 0.000 0.253 78 S C -0.503 174.252 174.600 0.258 0.000 0.996 78 S CA -0.734 57.581 58.200 0.192 0.000 1.098 78 S CB -0.088 63.185 63.200 0.123 0.000 1.042 78 S HN 0.678 nan 8.310 nan 0.000 0.593 79 D N 3.117 123.630 120.400 0.188 0.000 2.487 79 D HA 0.106 4.746 4.640 -0.000 0.000 0.243 79 D C -1.504 174.836 176.300 0.067 0.000 1.154 79 D CA -1.023 53.046 54.000 0.115 0.000 0.876 79 D CB 1.313 42.181 40.800 0.114 0.000 1.161 79 D HN 0.047 nan 8.370 nan 0.000 0.478 80 P HA -0.132 nan 4.420 nan 0.000 0.217 80 P C 0.343 177.543 177.300 -0.167 0.000 1.148 80 P CA 1.282 64.129 63.100 -0.422 0.000 0.828 80 P CB 0.229 31.726 31.700 -0.339 0.000 0.783 81 E N -1.282 118.894 120.200 -0.039 0.000 2.463 81 E HA 0.021 4.370 4.350 -0.000 0.000 0.193 81 E C 1.855 178.500 176.600 0.076 0.000 1.041 81 E CA -0.185 56.225 56.400 0.017 0.000 0.879 81 E CB -0.099 29.607 29.700 0.010 0.000 0.997 81 E HN 0.364 nan 8.360 nan 0.000 0.478 82 R N 1.005 121.573 120.500 0.112 0.000 2.105 82 R HA -0.069 4.271 4.340 -0.000 0.000 0.239 82 R C 0.672 177.103 176.300 0.219 0.000 1.135 82 R CA 1.184 57.377 56.100 0.156 0.000 0.967 82 R CB -0.125 30.278 30.300 0.171 0.000 0.861 82 R HN -0.078 nan 8.270 nan 0.000 0.442 83 D N 0.523 121.055 120.400 0.221 0.000 2.492 83 D HA 0.186 4.826 4.640 -0.000 0.000 0.248 83 D C -1.751 174.675 176.300 0.211 0.000 1.101 83 D CA -2.619 51.559 54.000 0.296 0.000 0.840 83 D CB 2.220 43.161 40.800 0.236 0.000 1.209 83 D HN -0.088 nan 8.370 nan 0.000 0.524 84 P HA -0.030 nan 4.420 nan 0.000 0.222 84 P C 1.057 178.426 177.300 0.114 0.000 1.153 84 P CA 0.459 63.622 63.100 0.105 0.000 0.798 84 P CB 0.768 32.497 31.700 0.049 0.000 0.796 85 R N 0.083 120.680 120.500 0.161 0.000 2.075 85 R HA 0.212 4.552 4.340 -0.000 0.000 0.232 85 R C 1.088 177.468 176.300 0.133 0.000 1.126 85 R CA 1.286 57.476 56.100 0.149 0.000 0.963 85 R CB -0.226 30.200 30.300 0.209 0.000 0.858 85 R HN 0.211 nan 8.270 nan 0.000 0.435 86 A N -1.024 121.896 122.820 0.166 0.000 2.515 86 A HA 0.169 4.489 4.320 -0.000 0.000 0.292 86 A C -1.692 176.023 177.584 0.219 0.000 1.065 86 A CA -0.768 51.361 52.037 0.154 0.000 0.641 86 A CB 0.334 19.407 19.000 0.121 0.000 1.306 86 A HN 0.365 nan 8.150 nan 0.000 0.441 87 H N 0.567 119.685 119.070 0.080 0.000 3.086 87 H HA 0.467 5.023 4.556 -0.001 0.000 0.265 87 H C -0.967 174.422 175.328 0.101 0.000 1.092 87 H CA 0.097 56.192 56.048 0.080 0.000 1.487 87 H CB 0.188 29.983 29.762 0.055 0.000 1.514 87 H HN 0.392 nan 8.280 nan 0.000 0.497 88 V N 6.547 126.604 119.914 0.239 0.000 2.495 88 V HA 0.183 4.303 4.120 -0.000 0.000 0.298 88 V C -0.238 175.887 176.094 0.053 0.000 1.031 88 V CA -0.853 61.522 62.300 0.125 0.000 0.871 88 V CB 1.802 33.734 31.823 0.182 0.000 0.988 88 V HN 0.463 nan 8.190 nan 0.000 0.432 89 V N 3.386 123.285 119.914 -0.026 0.000 2.435 89 V HA 0.540 4.660 4.120 -0.000 0.000 0.290 89 V C 0.190 176.285 176.094 0.001 0.000 1.030 89 V CA -0.154 62.136 62.300 -0.017 0.000 0.881 89 V CB 1.900 33.679 31.823 -0.074 0.000 0.983 89 V HN 0.898 nan 8.190 nan 0.000 0.445 90 S N 4.122 119.836 115.700 0.023 0.000 2.454 90 S HA 0.630 5.100 4.470 -0.000 0.000 0.306 90 S C -0.751 173.842 174.600 -0.010 0.000 1.100 90 S CA -0.529 57.667 58.200 -0.007 0.000 1.087 90 S CB 1.539 64.717 63.200 -0.037 0.000 1.019 90 S HN 0.456 nan 8.310 nan 0.000 0.480 91 V N 6.069 125.942 119.914 -0.068 0.000 2.348 91 V HA 0.358 4.478 4.120 -0.000 0.000 0.270 91 V C -0.195 175.715 176.094 -0.306 0.000 1.037 91 V CA -0.530 61.644 62.300 -0.210 0.000 0.872 91 V CB 1.084 32.786 31.823 -0.202 0.000 1.002 91 V HN 0.742 nan 8.190 nan 0.000 0.464 92 V N 5.152 124.874 119.914 -0.319 0.000 2.439 92 V HA 0.467 4.587 4.120 -0.000 0.000 0.282 92 V C -0.475 175.358 176.094 -0.435 0.000 1.039 92 V CA -0.630 61.510 62.300 -0.266 0.000 0.913 92 V CB 1.220 32.986 31.823 -0.095 0.000 0.983 92 V HN 0.876 nan 8.190 nan 0.000 0.460 93 W N 3.855 125.109 121.300 -0.077 0.000 2.719 93 W HA 0.766 5.426 4.660 -0.001 0.000 0.352 93 W C -0.405 176.046 176.519 -0.113 0.000 1.085 93 W CA -0.675 56.627 57.345 -0.073 0.000 1.187 93 W CB 1.228 30.662 29.460 -0.044 0.000 1.417 93 W HN 0.307 nan 8.180 nan 0.000 0.557 94 I N 2.041 122.723 120.570 0.187 0.000 2.404 94 I HA 0.723 4.893 4.170 -0.000 0.000 0.293 94 I C 0.535 176.761 176.117 0.182 0.000 0.992 94 I CA -0.371 60.974 61.300 0.075 0.000 1.149 94 I CB 1.139 39.194 38.000 0.091 0.000 1.315 94 I HN 0.565 nan 8.210 nan 0.000 0.446 95 G N 4.488 113.360 108.800 0.121 0.000 2.798 95 G HA2 0.587 4.547 3.960 -0.000 0.000 0.286 95 G HA3 0.587 4.547 3.960 -0.000 0.000 0.286 95 G C -1.765 173.222 174.900 0.145 0.000 1.389 95 G CA -0.409 44.771 45.100 0.132 0.000 0.894 95 G HN 0.483 nan 8.290 nan 0.000 0.488 96 D N -0.652 119.831 120.400 0.139 0.000 2.601 96 D HA 0.655 5.295 4.640 -0.000 0.000 0.230 96 D C -0.518 175.882 176.300 0.166 0.000 1.106 96 D CA -0.149 53.980 54.000 0.216 0.000 0.873 96 D CB 2.476 43.351 40.800 0.125 0.000 1.515 96 D HN 0.712 nan 8.370 nan 0.000 0.468 97 A N 1.138 124.110 122.820 0.253 0.000 2.594 97 A HA 0.535 4.855 4.320 -0.000 0.000 0.295 97 A C -1.221 176.486 177.584 0.205 0.000 1.071 97 A CA -0.718 51.415 52.037 0.161 0.000 0.685 97 A CB 2.292 21.358 19.000 0.110 0.000 1.285 97 A HN 0.315 nan 8.150 nan 0.000 0.405 98 Q N -0.029 119.844 119.800 0.122 0.000 2.378 98 Q HA 0.746 5.086 4.340 -0.000 0.000 0.276 98 Q C 0.405 176.451 176.000 0.076 0.000 1.083 98 Q CA 0.390 56.263 55.803 0.118 0.000 0.856 98 Q CB 1.760 30.541 28.738 0.072 0.000 1.383 98 Q HN 2.354 nan 8.270 nan 0.000 0.458 99 G N 1.060 109.898 108.800 0.063 0.000 2.728 99 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.294 99 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.294 99 G C -1.062 173.853 174.900 0.025 0.000 1.342 99 G CA -0.707 44.415 45.100 0.037 0.000 0.866 99 G HN 0.419 nan 8.290 nan 0.000 0.534 100 E N 1.487 121.694 120.200 0.012 0.000 2.156 100 E HA 0.510 4.860 4.350 -0.000 0.000 0.279 100 E C -1.590 175.009 176.600 -0.002 0.000 0.965 100 E CA -1.297 55.103 56.400 -0.001 0.000 0.789 100 E CB 1.811 31.507 29.700 -0.007 0.000 1.098 100 E HN 0.517 nan 8.360 nan 0.000 0.397 101 P HA 0.401 nan 4.420 nan 0.000 0.278 101 P C -0.504 176.789 177.300 -0.011 0.000 1.266 101 P CA -0.584 62.512 63.100 -0.007 0.000 0.807 101 P CB 1.131 32.824 31.700 -0.011 0.000 1.094 102 K N -0.486 119.910 120.400 -0.007 0.000 2.592 102 K HA 0.496 4.816 4.320 -0.000 0.000 0.259 102 K C -1.063 175.537 176.600 -0.001 0.000 0.937 102 K CA -0.432 55.851 56.287 -0.007 0.000 0.874 102 K CB 1.831 34.328 32.500 -0.006 0.000 1.339 102 K HN 0.668 nan 8.250 nan 0.000 0.425 103 A N 1.400 124.220 122.820 -0.001 0.000 2.555 103 A HA 0.334 4.653 4.320 -0.000 0.000 0.233 103 A C 1.251 178.842 177.584 0.011 0.000 1.060 103 A CA 1.149 53.190 52.037 0.006 0.000 0.759 103 A CB -0.005 18.996 19.000 0.002 0.000 0.995 103 A HN 0.773 nan 8.150 nan 0.000 0.506 104 G N -0.531 108.281 108.800 0.020 0.000 3.088 104 G HA2 0.402 4.362 3.960 -0.000 0.000 0.217 104 G HA3 0.402 4.362 3.960 -0.000 0.000 0.217 104 G C 0.359 175.277 174.900 0.029 0.000 1.159 104 G CA 0.942 46.056 45.100 0.023 0.000 0.760 104 G HN 1.167 nan 8.290 nan 0.000 0.550 105 S N -0.915 114.802 115.700 0.028 0.000 2.543 105 S HA 0.279 4.748 4.470 -0.000 0.000 0.274 105 S C -0.704 173.903 174.600 0.011 0.000 1.149 105 S CA -0.520 57.699 58.200 0.031 0.000 0.866 105 S CB 1.130 64.365 63.200 0.060 0.000 1.111 105 S HN 0.004 nan 8.310 nan 0.000 0.457 106 D N 2.339 122.738 120.400 -0.001 0.000 2.378 106 D HA 0.136 4.776 4.640 -0.000 0.000 0.222 106 D C 1.664 177.927 176.300 -0.062 0.000 0.980 106 D CA 1.081 55.066 54.000 -0.025 0.000 0.907 106 D CB 0.046 40.831 40.800 -0.025 0.000 0.899 106 D HN 0.532 nan 8.370 nan 0.000 0.527 107 A N 0.060 122.840 122.820 -0.068 0.000 2.169 107 A HA 0.015 4.335 4.320 -0.000 0.000 0.212 107 A C 0.860 178.388 177.584 -0.095 0.000 1.153 107 A CA 0.577 52.509 52.037 -0.175 0.000 0.756 107 A CB 0.325 19.214 19.000 -0.185 0.000 0.813 107 A HN -0.110 nan 8.150 nan 0.000 0.471 108 K N 1.353 121.739 120.400 -0.022 0.000 2.753 108 K HA 0.240 4.560 4.320 -0.000 0.000 0.185 108 K C -1.229 175.374 176.600 0.005 0.000 1.071 108 K CA -0.065 56.228 56.287 0.009 0.000 0.999 108 K CB 0.925 33.452 32.500 0.046 0.000 1.244 108 K HN 0.313 nan 8.250 nan 0.000 0.594 109 K N 1.197 121.592 120.400 -0.008 0.000 2.368 109 K HA 0.150 4.470 4.320 -0.000 0.000 0.282 109 K C 0.643 177.244 176.600 0.001 0.000 1.035 109 K CA -0.383 55.898 56.287 -0.009 0.000 0.973 109 K CB 0.936 33.425 32.500 -0.019 0.000 0.957 109 K HN 0.201 nan 8.250 nan 0.000 0.474 110 V N 0.193 120.102 119.914 -0.008 0.000 2.607 110 V HA 0.527 4.647 4.120 -0.000 0.000 0.289 110 V C -0.372 175.695 176.094 -0.045 0.000 1.053 110 V CA -0.582 61.711 62.300 -0.011 0.000 0.996 110 V CB 1.208 33.023 31.823 -0.013 0.000 0.995 110 V HN 0.664 nan 8.190 nan 0.000 0.476 111 K N 3.257 123.623 120.400 -0.057 0.000 2.501 111 K HA 0.700 5.020 4.320 -0.000 0.000 0.252 111 K C -1.579 174.894 176.600 -0.212 0.000 0.934 111 K CA -0.549 55.629 56.287 -0.181 0.000 0.797 111 K CB 2.340 34.698 32.500 -0.237 0.000 1.270 111 K HN 0.703 nan 8.250 nan 0.000 0.431 112 V N 4.851 124.585 119.914 -0.299 0.000 2.394 112 V HA 0.490 4.610 4.120 -0.000 0.000 0.282 112 V C -1.003 174.883 176.094 -0.347 0.000 1.031 112 V CA -0.576 61.587 62.300 -0.227 0.000 0.881 112 V CB 0.759 32.473 31.823 -0.182 0.000 0.982 112 V HN 0.637 nan 8.190 nan 0.000 0.451 113 Y N 3.119 123.365 120.300 -0.089 0.000 2.409 113 Y HA 0.554 5.104 4.550 -0.000 0.000 0.343 113 Y C 0.724 176.556 175.900 -0.113 0.000 0.973 113 Y CA -0.899 57.154 58.100 -0.079 0.000 1.064 113 Y CB 1.652 40.087 38.460 -0.041 0.000 1.207 113 Y HN 0.496 nan 8.280 nan 0.000 0.452 114 R N 3.001 123.538 120.500 0.061 0.000 2.643 114 R HA 0.158 4.498 4.340 -0.000 0.000 0.270 114 R C 0.892 177.222 176.300 0.051 0.000 1.061 114 R CA -0.217 55.865 56.100 -0.031 0.000 1.107 114 R CB 0.582 30.866 30.300 -0.027 0.000 0.999 114 R HN 0.819 nan 8.270 nan 0.000 0.460 115 L N 1.763 123.024 121.223 0.063 0.000 2.191 115 L HA -0.191 4.148 4.340 -0.000 0.000 0.212 115 L C 1.314 178.233 176.870 0.083 0.000 1.103 115 L CA 1.402 56.318 54.840 0.126 0.000 0.769 115 L CB -0.280 41.907 42.059 0.214 0.000 0.908 115 L HN 0.608 nan 8.230 nan 0.000 0.438 116 E N -0.007 120.230 120.200 0.061 0.000 2.435 116 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 116 E C 0.929 177.547 176.600 0.031 0.000 1.029 116 E CA 0.476 56.901 56.400 0.041 0.000 0.865 116 E CB 0.122 29.843 29.700 0.035 0.000 0.833 116 E HN 0.462 nan 8.360 nan 0.000 0.510 117 E N 0.176 120.401 120.200 0.043 0.000 2.651 117 E HA 0.193 4.543 4.350 -0.000 0.000 0.208 117 E C -0.334 176.258 176.600 -0.012 0.000 0.997 117 E CA -0.184 56.243 56.400 0.045 0.000 1.020 117 E CB 0.548 30.305 29.700 0.095 0.000 1.052 117 E HN 0.210 nan 8.360 nan 0.000 0.465 118 I N 4.062 124.583 120.570 -0.082 0.000 2.452 118 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 118 I C -1.829 174.145 176.117 -0.238 0.000 1.079 118 I CA -1.753 59.380 61.300 -0.278 0.000 1.387 118 I CB 0.388 38.290 38.000 -0.164 0.000 1.404 118 I HN -0.168 nan 8.210 nan 0.000 0.522 119 P HA 0.138 nan 4.420 nan 0.000 0.252 119 P C 0.818 178.031 177.300 -0.145 0.000 1.727 119 P CA -0.155 62.834 63.100 -0.186 0.000 1.134 119 P CB 0.392 31.985 31.700 -0.178 0.000 1.876 120 L N 1.584 122.749 121.223 -0.096 0.000 2.137 120 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 120 L C 2.208 179.051 176.870 -0.046 0.000 1.085 120 L CA 1.858 56.663 54.840 -0.058 0.000 0.760 120 L CB -0.819 41.223 42.059 -0.029 0.000 0.893 120 L HN 0.304 nan 8.230 nan 0.000 0.434 121 D N 0.168 120.540 120.400 -0.047 0.000 2.264 121 D HA -0.195 4.444 4.640 -0.000 0.000 0.208 121 D C 1.510 177.783 176.300 -0.046 0.000 0.966 121 D CA 0.975 54.952 54.000 -0.038 0.000 0.864 121 D CB -0.153 40.628 40.800 -0.032 0.000 0.933 121 D HN 0.383 nan 8.370 nan 0.000 0.499 122 K N -0.034 120.331 120.400 -0.059 0.000 2.404 122 K HA 0.215 4.535 4.320 -0.000 0.000 0.194 122 K C 0.602 177.165 176.600 -0.061 0.000 1.023 122 K CA -0.220 56.032 56.287 -0.059 0.000 1.094 122 K CB 0.642 33.106 32.500 -0.060 0.000 0.841 122 K HN 0.147 nan 8.250 nan 0.000 0.523 123 L N 2.143 123.334 121.223 -0.053 0.000 2.380 123 L HA 0.098 4.438 4.340 -0.000 0.000 0.273 123 L C 0.503 177.331 176.870 -0.071 0.000 1.138 123 L CA -0.621 54.201 54.840 -0.030 0.000 0.832 123 L CB 0.732 42.801 42.059 0.016 0.000 1.124 123 L HN -0.127 nan 8.230 nan 0.000 0.454 124 V N -0.003 119.828 119.914 -0.139 0.000 3.438 124 V HA 0.608 4.728 4.120 -0.000 0.000 0.298 124 V C 0.475 176.402 176.094 -0.279 0.000 1.148 124 V CA -0.780 61.342 62.300 -0.295 0.000 0.994 124 V CB 0.942 32.441 31.823 -0.539 0.000 1.236 124 V HN 0.776 nan 8.190 nan 0.000 0.455 125 F N -0.539 119.272 119.950 -0.231 0.000 2.182 125 F HA -0.255 4.272 4.527 -0.001 0.000 0.318 125 F C 1.181 176.904 175.800 -0.129 0.000 0.142 125 F CA 1.729 59.590 58.000 -0.232 0.000 0.912 125 F CB -1.375 37.324 39.000 -0.502 0.000 4.133 125 F HN 0.933 nan 8.300 nan 0.000 0.138 126 D N -1.052 119.463 120.400 0.192 0.000 2.501 126 D HA 0.132 4.772 4.640 -0.000 0.000 0.226 126 D C 0.986 177.371 176.300 0.143 0.000 1.198 126 D CA 0.321 54.398 54.000 0.128 0.000 0.830 126 D CB -1.222 39.648 40.800 0.117 0.000 1.014 126 D HN 0.797 nan 8.370 nan 0.000 0.496 127 H N 0.403 119.486 119.070 0.021 0.000 2.518 127 H HA -0.051 4.505 4.556 -0.000 0.000 0.289 127 H C 1.886 177.184 175.328 -0.050 0.000 1.051 127 H CA 0.819 56.841 56.048 -0.044 0.000 1.280 127 H CB 0.589 30.366 29.762 0.025 0.000 1.380 127 H HN 0.150 nan 8.280 nan 0.000 0.566 128 K N 1.824 122.280 120.400 0.093 0.000 2.062 128 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 128 K C 2.248 178.868 176.600 0.034 0.000 1.051 128 K CA 1.054 57.369 56.287 0.046 0.000 0.941 128 K CB 0.107 32.624 32.500 0.029 0.000 0.719 128 K HN 0.094 nan 8.250 nan 0.000 0.440 129 K N 0.861 121.278 120.400 0.028 0.000 2.032 129 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 129 K C 2.057 178.648 176.600 -0.014 0.000 1.048 129 K CA 1.686 57.993 56.287 0.033 0.000 0.927 129 K CB -0.143 32.392 32.500 0.059 0.000 0.712 129 K HN 0.178 nan 8.250 nan 0.000 0.441 130 I N 0.899 121.358 120.570 -0.185 0.000 2.179 130 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 130 I C 2.341 178.423 176.117 -0.057 0.000 1.088 130 I CA 1.180 62.279 61.300 -0.334 0.000 1.357 130 I CB -0.202 37.440 38.000 -0.597 0.000 1.051 130 I HN 0.186 nan 8.210 nan 0.000 0.409 131 I N 0.430 120.990 120.570 -0.015 0.000 2.286 131 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 131 I C 2.442 178.666 176.117 0.179 0.000 1.115 131 I CA 1.375 62.733 61.300 0.096 0.000 1.392 131 I CB -0.179 37.857 38.000 0.060 0.000 1.065 131 I HN 0.221 nan 8.210 nan 0.000 0.418 132 L N 0.069 121.360 121.223 0.114 0.000 2.093 132 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 132 L C 2.130 179.084 176.870 0.140 0.000 1.085 132 L CA 1.162 56.067 54.840 0.109 0.000 0.755 132 L CB -0.628 41.476 42.059 0.075 0.000 0.904 132 L HN 0.248 nan 8.230 nan 0.000 0.435 133 D N -0.261 120.246 120.400 0.179 0.000 2.117 133 D HA -0.227 4.412 4.640 -0.000 0.000 0.197 133 D C 1.865 178.363 176.300 0.330 0.000 0.987 133 D CA 1.203 55.347 54.000 0.240 0.000 0.829 133 D CB -0.143 40.847 40.800 0.317 0.000 0.961 133 D HN 0.209 nan 8.370 nan 0.000 0.460 134 F N 1.463 121.525 119.950 0.188 0.000 2.075 134 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 134 F C 2.130 178.074 175.800 0.239 0.000 1.113 134 F CA 1.175 59.313 58.000 0.230 0.000 1.218 134 F CB -0.538 38.504 39.000 0.070 0.000 0.984 134 F HN -0.122 nan 8.300 nan 0.000 0.472 135 L N 0.159 121.358 121.223 -0.041 0.000 2.131 135 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 135 L C 2.087 178.882 176.870 -0.125 0.000 1.092 135 L CA 1.558 56.297 54.840 -0.168 0.000 0.759 135 L CB -0.684 41.382 42.059 0.012 0.000 0.903 135 L HN 0.123 nan 8.230 nan 0.000 0.435 136 K N -0.077 120.303 120.400 -0.034 0.000 2.444 136 K HA 0.140 4.460 4.320 -0.000 0.000 0.193 136 K C 1.155 177.705 176.600 -0.083 0.000 1.024 136 K CA 0.533 56.797 56.287 -0.039 0.000 1.077 136 K CB 0.270 32.773 32.500 0.005 0.000 0.833 136 K HN 0.357 nan 8.250 nan 0.000 0.517 137 G N 2.308 111.047 108.800 -0.103 0.000 2.198 137 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 137 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 137 G C -0.472 174.191 174.900 -0.395 0.000 1.025 137 G CA 0.075 44.980 45.100 -0.326 0.000 0.769 137 G HN 0.488 nan 8.290 nan 0.000 0.507 138 N N 0.497 119.160 118.700 -0.061 0.000 3.050 138 N HA 0.501 5.241 4.740 -0.000 0.000 0.289 138 N C -0.144 175.453 175.510 0.145 0.000 1.209 138 N CA 0.149 53.202 53.050 0.006 0.000 1.154 138 N CB 0.001 38.538 38.487 0.083 0.000 1.444 138 N HN 0.756 nan 8.380 nan 0.000 0.529 139 Y N 0.000 120.324 120.300 0.040 0.000 2.660 139 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 139 Y CA 0.000 58.123 58.100 0.038 0.000 1.940 139 Y CB 0.000 38.509 38.460 0.082 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758