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 2b59_1_B DATA FIRST_RESID 8 DATA SEQUENCE GYKVSGYILP DFSFDATVAP LVKAGFKVEI VGTELYAVTD ANGYFEITGV DATA SEQUENCE PANASGYTLK ISRATYLDRV IANVVVTGDT SVSTSQAPIM MWVGDIVKDN DATA SEQUENCE SINLLDVAEV IRCFNATKGS ANYVEELDIN RNGAINMQDI MIVHKHFGAT DATA SEQUENCE SSDYDA 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.613 174.900 -0.478 0.000 0.946 8 G CA 0.000 44.885 45.100 -0.359 0.000 0.502 9 Y N -0.099 120.211 120.300 0.015 0.000 2.654 9 Y HA 0.700 5.250 4.550 -0.000 0.000 0.327 9 Y C 0.638 176.540 175.900 0.003 0.000 1.122 9 Y CA -0.880 57.229 58.100 0.015 0.000 1.227 9 Y CB 1.665 40.144 38.460 0.031 0.000 1.370 9 Y HN 0.280 nan 8.280 nan 0.000 0.528 10 K N 0.961 121.483 120.400 0.203 0.000 2.274 10 K HA 0.611 4.931 4.320 -0.000 0.000 0.262 10 K C -1.608 175.035 176.600 0.072 0.000 0.961 10 K CA -0.710 55.633 56.287 0.094 0.000 0.833 10 K CB 1.932 34.474 32.500 0.070 0.000 1.102 10 K HN 0.251 nan 8.250 nan 0.000 0.436 11 V N 2.952 122.894 119.914 0.046 0.000 2.334 11 V HA 0.267 4.387 4.120 -0.000 0.000 0.281 11 V C -0.205 175.895 176.094 0.010 0.000 1.016 11 V CA -0.449 61.880 62.300 0.049 0.000 0.832 11 V CB 0.911 32.775 31.823 0.069 0.000 0.999 11 V HN 0.967 nan 8.190 nan 0.000 0.439 12 S N 3.316 118.932 115.700 -0.140 0.000 2.704 12 S HA 1.050 5.520 4.470 -0.000 0.000 0.296 12 S C -0.202 173.910 174.600 -0.814 0.000 1.138 12 S CA -0.210 57.639 58.200 -0.585 0.000 0.875 12 S CB 2.559 65.506 63.200 -0.422 0.000 1.151 12 S HN 1.381 nan 8.310 nan 0.000 0.500 13 G N -0.702 107.212 108.800 -1.478 0.000 2.320 13 G HA2 0.480 4.440 3.960 -0.000 0.000 0.296 13 G HA3 0.480 4.440 3.960 -0.000 0.000 0.296 13 G C -2.576 171.801 174.900 -0.870 0.000 1.306 13 G CA -0.753 43.825 45.100 -0.870 0.000 0.836 13 G HN 0.620 nan 8.290 nan 0.000 0.517 14 Y N -0.807 119.381 120.300 -0.186 0.000 2.485 14 Y HA 0.783 5.334 4.550 0.001 0.000 0.345 14 Y C 0.471 176.401 175.900 0.049 0.000 0.998 14 Y CA -0.709 57.389 58.100 -0.004 0.000 1.059 14 Y CB 2.329 40.814 38.460 0.042 0.000 1.234 14 Y HN 0.447 nan 8.280 nan 0.000 0.461 15 I N 3.487 124.168 120.570 0.184 0.000 2.608 15 I HA 0.456 4.626 4.170 -0.000 0.000 0.295 15 I C -1.529 174.567 176.117 -0.034 0.000 1.049 15 I CA -1.040 60.242 61.300 -0.030 0.000 1.063 15 I CB 2.323 40.165 38.000 -0.263 0.000 1.248 15 I HN 0.335 nan 8.210 nan 0.000 0.424 16 L N 8.407 129.570 121.223 -0.100 0.000 2.470 16 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 16 L C -2.631 174.224 176.870 -0.024 0.000 0.964 16 L CA -1.573 53.269 54.840 0.003 0.000 0.839 16 L CB 2.326 44.440 42.059 0.092 0.000 1.276 16 L HN 0.228 nan 8.230 nan 0.000 0.403 17 P HA 0.085 nan 4.420 nan 0.000 0.271 17 P C -0.989 176.351 177.300 0.066 0.000 1.218 17 P CA -0.135 63.022 63.100 0.095 0.000 0.780 17 P CB 0.803 32.505 31.700 0.005 0.000 0.901 18 D N 3.058 123.651 120.400 0.322 0.000 2.619 18 D HA 0.298 4.938 4.640 -0.000 0.000 0.224 18 D C -0.775 175.779 176.300 0.424 0.000 1.133 18 D CA -0.036 54.181 54.000 0.362 0.000 1.017 18 D CB -1.310 39.806 40.800 0.527 0.000 1.077 18 D HN 0.231 nan 8.370 nan 0.000 0.503 19 F N -1.611 118.534 119.950 0.324 0.000 2.770 19 F HA 0.460 4.987 4.527 -0.000 0.000 0.313 19 F C -0.931 175.028 175.800 0.266 0.000 1.154 19 F CA -1.334 56.818 58.000 0.253 0.000 0.923 19 F CB 0.318 39.462 39.000 0.240 0.000 1.301 19 F HN -0.249 nan 8.300 nan 0.000 0.449 20 S N 1.440 117.411 115.700 0.451 0.000 2.562 20 S HA 0.804 5.274 4.470 -0.000 0.000 0.275 20 S C -1.023 173.811 174.600 0.389 0.000 1.281 20 S CA -0.371 57.938 58.200 0.181 0.000 1.045 20 S CB 0.514 63.765 63.200 0.085 0.000 0.962 20 S HN 0.725 nan 8.310 nan 0.000 0.503 21 F N -0.703 119.372 119.950 0.207 0.000 2.678 21 F HA 0.622 5.150 4.527 0.001 0.000 0.308 21 F C -0.776 175.099 175.800 0.124 0.000 1.118 21 F CA -1.565 56.558 58.000 0.206 0.000 0.959 21 F CB 0.568 39.728 39.000 0.267 0.000 1.305 21 F HN 0.478 nan 8.300 nan 0.000 0.443 22 D N 1.351 121.935 120.400 0.307 0.000 2.387 22 D HA 0.501 5.141 4.640 -0.000 0.000 0.251 22 D C 1.112 177.571 176.300 0.265 0.000 1.141 22 D CA -0.221 53.892 54.000 0.189 0.000 0.987 22 D CB 1.101 41.981 40.800 0.133 0.000 1.116 22 D HN 0.835 nan 8.370 nan 0.000 0.491 23 A N 0.097 123.015 122.820 0.164 0.000 1.940 23 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 23 A C 2.089 179.764 177.584 0.151 0.000 1.176 23 A CA 2.622 54.755 52.037 0.159 0.000 0.631 23 A CB -1.593 17.465 19.000 0.096 0.000 0.814 23 A HN 0.790 nan 8.150 nan 0.000 0.446 24 T N -3.444 111.187 114.554 0.128 0.000 2.867 24 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 24 T C 1.559 176.324 174.700 0.108 0.000 1.057 24 T CA 1.460 63.621 62.100 0.101 0.000 1.136 24 T CB -0.363 68.553 68.868 0.080 0.000 0.874 24 T HN 0.295 nan 8.240 nan 0.000 0.466 25 V N 0.720 120.722 119.914 0.146 0.000 3.506 25 V HA 0.454 4.574 4.120 -0.000 0.000 0.263 25 V C 2.718 178.840 176.094 0.046 0.000 1.203 25 V CA 0.712 63.080 62.300 0.114 0.000 1.133 25 V CB -0.821 31.093 31.823 0.152 0.000 0.802 25 V HN 0.622 nan 8.190 nan 0.000 0.459 26 A N 2.105 124.996 122.820 0.118 0.000 1.903 26 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 26 A C 0.630 178.191 177.584 -0.038 0.000 1.191 26 A CA 2.380 54.431 52.037 0.024 0.000 0.638 26 A CB -2.049 17.122 19.000 0.286 0.000 0.823 26 A HN 0.631 nan 8.150 nan 0.000 0.451 27 P HA -0.117 nan 4.420 nan 0.000 0.220 27 P C 1.434 178.735 177.300 0.001 0.000 1.148 27 P CA 0.995 64.112 63.100 0.029 0.000 0.803 27 P CB -0.168 31.559 31.700 0.045 0.000 0.782 28 L N -0.320 120.897 121.223 -0.011 0.000 2.131 28 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 28 L C 2.662 179.510 176.870 -0.038 0.000 1.087 28 L CA 1.107 55.940 54.840 -0.011 0.000 0.767 28 L CB -0.921 41.148 42.059 0.017 0.000 0.917 28 L HN -0.110 nan 8.230 nan 0.000 0.441 29 V N -3.681 116.175 119.914 -0.096 0.000 3.129 29 V HA -0.022 4.098 4.120 -0.000 0.000 0.259 29 V C 1.925 177.979 176.094 -0.067 0.000 1.116 29 V CA 0.872 63.117 62.300 -0.092 0.000 1.127 29 V CB -0.464 31.216 31.823 -0.239 0.000 0.742 29 V HN 0.332 nan 8.190 nan 0.000 0.474 30 K N 1.084 121.447 120.400 -0.061 0.000 2.379 30 K HA 0.489 4.809 4.320 -0.000 0.000 0.194 30 K C 0.982 177.672 176.600 0.149 0.000 1.031 30 K CA 0.620 56.973 56.287 0.109 0.000 1.037 30 K CB 0.463 33.019 32.500 0.093 0.000 0.824 30 K HN 0.603 nan 8.250 nan 0.000 0.516 31 A N 0.046 122.874 122.820 0.013 0.000 2.264 31 A HA 0.577 4.897 4.320 -0.000 0.000 0.304 31 A C 0.950 178.426 177.584 -0.180 0.000 1.100 31 A CA 0.295 52.323 52.037 -0.016 0.000 0.839 31 A CB 0.454 19.449 19.000 -0.008 0.000 1.121 31 A HN 0.335 nan 8.150 nan 0.000 0.496 32 G N -1.171 107.542 108.800 -0.144 0.000 2.175 32 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 32 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 32 G C -0.125 174.579 174.900 -0.327 0.000 0.982 32 G CA 0.159 45.117 45.100 -0.237 0.000 0.641 32 G HN 0.616 nan 8.290 nan 0.000 0.527 33 F N 1.887 121.760 119.950 -0.128 0.000 2.444 33 F HA 0.461 4.988 4.527 -0.001 0.000 0.360 33 F C 0.921 176.615 175.800 -0.176 0.000 1.106 33 F CA -0.240 57.648 58.000 -0.185 0.000 1.170 33 F CB 1.167 40.035 39.000 -0.220 0.000 1.113 33 F HN 0.035 nan 8.300 nan 0.000 0.521 34 K N 3.604 123.989 120.400 -0.025 0.000 2.276 34 K HA 0.495 4.815 4.320 -0.000 0.000 0.285 34 K C -1.253 175.250 176.600 -0.162 0.000 1.062 34 K CA -0.345 55.886 56.287 -0.094 0.000 0.918 34 K CB 0.724 33.146 32.500 -0.131 0.000 1.055 34 K HN 0.453 nan 8.250 nan 0.000 0.477 35 V N 5.664 125.436 119.914 -0.238 0.000 2.384 35 V HA 0.253 4.373 4.120 -0.000 0.000 0.287 35 V C -0.527 175.438 176.094 -0.215 0.000 1.020 35 V CA -0.634 61.439 62.300 -0.379 0.000 0.850 35 V CB 1.145 32.442 31.823 -0.877 0.000 0.987 35 V HN 0.918 nan 8.190 nan 0.000 0.436 36 E N 5.115 125.213 120.200 -0.171 0.000 2.288 36 E HA 0.652 5.002 4.350 -0.000 0.000 0.268 36 E C -1.253 175.287 176.600 -0.100 0.000 0.885 36 E CA -0.995 55.362 56.400 -0.072 0.000 0.767 36 E CB 2.621 32.283 29.700 -0.063 0.000 1.220 36 E HN 0.513 nan 8.360 nan 0.000 0.427 37 I N 2.841 123.356 120.570 -0.092 0.000 2.322 37 I HA 0.094 4.264 4.170 -0.000 0.000 0.292 37 I C -0.077 176.005 176.117 -0.059 0.000 1.060 37 I CA -0.995 60.225 61.300 -0.134 0.000 1.309 37 I CB 1.145 38.961 38.000 -0.307 0.000 1.415 37 I HN 0.400 nan 8.210 nan 0.000 0.492 38 V N 6.537 126.438 119.914 -0.022 0.000 2.644 38 V HA 0.073 4.193 4.120 -0.000 0.000 0.305 38 V C 1.352 177.471 176.094 0.042 0.000 1.053 38 V CA 1.252 63.556 62.300 0.006 0.000 1.186 38 V CB 0.247 32.076 31.823 0.010 0.000 0.895 38 V HN 1.168 nan 8.190 nan 0.000 0.490 39 G N 3.293 112.112 108.800 0.032 0.000 2.157 39 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.248 39 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.248 39 G C 0.236 175.165 174.900 0.049 0.000 0.979 39 G CA 0.566 45.694 45.100 0.048 0.000 0.650 39 G HN 1.354 nan 8.290 nan 0.000 0.529 40 T N -3.512 111.060 114.554 0.030 0.000 2.716 40 T HA 0.712 5.062 4.350 -0.000 0.000 0.286 40 T C 0.098 174.818 174.700 0.033 0.000 1.052 40 T CA 0.088 62.199 62.100 0.018 0.000 1.024 40 T CB 1.890 70.739 68.868 -0.032 0.000 1.349 40 T HN 0.043 nan 8.240 nan 0.000 0.525 41 E N 0.469 120.685 120.200 0.026 0.000 2.685 41 E HA 0.296 4.646 4.350 -0.000 0.000 0.208 41 E C -0.429 176.165 176.600 -0.010 0.000 0.996 41 E CA -0.173 56.272 56.400 0.074 0.000 1.054 41 E CB 0.365 30.089 29.700 0.040 0.000 1.075 41 E HN 0.452 nan 8.360 nan 0.000 0.460 42 L N 1.859 123.059 121.223 -0.039 0.000 2.289 42 L HA 0.450 4.790 4.340 -0.000 0.000 0.285 42 L C -0.486 176.352 176.870 -0.054 0.000 1.049 42 L CA -0.911 53.833 54.840 -0.160 0.000 0.804 42 L CB 0.154 42.113 42.059 -0.166 0.000 1.195 42 L HN 0.093 nan 8.230 nan 0.000 0.428 43 Y N 1.759 121.998 120.300 -0.103 0.000 2.814 43 Y HA 0.854 5.404 4.550 -0.000 0.000 0.348 43 Y C -1.254 174.589 175.900 -0.096 0.000 1.245 43 Y CA -1.308 56.720 58.100 -0.120 0.000 1.086 43 Y CB 1.175 39.566 38.460 -0.115 0.000 1.373 43 Y HN 0.640 nan 8.280 nan 0.000 0.451 44 A N 0.336 123.252 122.820 0.161 0.000 2.601 44 A HA 0.769 5.089 4.320 -0.000 0.000 0.291 44 A C -2.315 175.302 177.584 0.055 0.000 1.075 44 A CA -0.646 51.446 52.037 0.091 0.000 0.671 44 A CB 1.418 20.435 19.000 0.029 0.000 1.277 44 A HN 1.115 nan 8.150 nan 0.000 0.417 45 V N 1.652 121.600 119.914 0.057 0.000 2.540 45 V HA 0.579 4.699 4.120 -0.000 0.000 0.302 45 V C 0.723 176.850 176.094 0.056 0.000 1.035 45 V CA -0.039 62.280 62.300 0.031 0.000 0.873 45 V CB 1.725 33.562 31.823 0.022 0.000 0.992 45 V HN 1.249 nan 8.190 nan 0.000 0.428 46 T N 1.042 115.648 114.554 0.087 0.000 2.937 46 T HA 0.192 4.542 4.350 -0.000 0.000 0.316 46 T C -0.066 174.692 174.700 0.096 0.000 1.079 46 T CA -0.489 61.688 62.100 0.128 0.000 1.131 46 T CB 0.499 69.496 68.868 0.216 0.000 1.000 46 T HN 0.829 nan 8.240 nan 0.000 0.549 47 D N 1.648 122.114 120.400 0.109 0.000 2.511 47 D HA 0.450 5.090 4.640 -0.000 0.000 0.276 47 D C 1.545 177.906 176.300 0.102 0.000 1.220 47 D CA -0.449 53.609 54.000 0.097 0.000 1.077 47 D CB 0.019 40.888 40.800 0.115 0.000 1.126 47 D HN 0.582 nan 8.370 nan 0.000 0.583 48 A N -0.476 122.394 122.820 0.084 0.000 2.131 48 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 48 A C 1.428 179.080 177.584 0.112 0.000 1.158 48 A CA 1.110 53.194 52.037 0.079 0.000 0.665 48 A CB -0.771 18.266 19.000 0.062 0.000 0.795 48 A HN 0.527 nan 8.150 nan 0.000 0.460 49 N N -0.996 117.794 118.700 0.149 0.000 2.336 49 N HA 0.156 4.896 4.740 -0.000 0.000 0.189 49 N C 1.113 176.801 175.510 0.296 0.000 1.113 49 N CA 0.935 54.112 53.050 0.211 0.000 0.858 49 N CB 0.454 39.079 38.487 0.230 0.000 0.970 49 N HN 0.610 nan 8.380 nan 0.000 0.471 50 G N 0.721 109.662 108.800 0.235 0.000 2.143 50 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.249 50 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.249 50 G C -0.241 174.760 174.900 0.168 0.000 0.981 50 G CA 0.164 45.414 45.100 0.250 0.000 0.665 50 G HN 0.482 nan 8.290 nan 0.000 0.528 51 Y N 0.969 121.195 120.300 -0.123 0.000 2.308 51 Y HA 0.630 5.181 4.550 0.001 0.000 0.329 51 Y C 0.096 175.884 175.900 -0.186 0.000 1.111 51 Y CA -1.625 56.173 58.100 -0.503 0.000 1.179 51 Y CB 0.520 38.601 38.460 -0.631 0.000 1.201 51 Y HN 0.524 nan 8.280 nan 0.000 0.483 52 F N 2.896 122.272 119.950 -0.956 0.000 2.576 52 F HA 0.725 5.252 4.527 0.000 0.000 0.313 52 F C -1.485 173.762 175.800 -0.922 0.000 1.078 52 F CA -1.305 56.285 58.000 -0.683 0.000 0.921 52 F CB 1.871 40.660 39.000 -0.352 0.000 1.232 52 F HN 0.501 nan 8.300 nan 0.000 0.459 53 E N 3.809 123.834 120.200 -0.291 0.000 2.294 53 E HA 0.465 4.815 4.350 -0.000 0.000 0.272 53 E C -1.905 174.683 176.600 -0.020 0.000 0.896 53 E CA -0.530 55.732 56.400 -0.230 0.000 0.802 53 E CB 1.746 31.321 29.700 -0.209 0.000 1.267 53 E HN 0.811 nan 8.360 nan 0.000 0.406 54 I N 3.261 123.849 120.570 0.030 0.000 2.336 54 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 54 I C 0.399 176.502 176.117 -0.024 0.000 0.991 54 I CA -0.385 60.908 61.300 -0.012 0.000 1.227 54 I CB 1.864 39.852 38.000 -0.020 0.000 1.366 54 I HN 0.393 nan 8.210 nan 0.000 0.466 55 T N 3.429 117.956 114.554 -0.046 0.000 2.950 55 T HA 0.574 4.924 4.350 -0.000 0.000 0.288 55 T C 0.702 175.369 174.700 -0.054 0.000 1.035 55 T CA 0.327 62.407 62.100 -0.033 0.000 1.028 55 T CB 1.397 70.247 68.868 -0.030 0.000 1.109 55 T HN 0.983 nan 8.240 nan 0.000 0.514 56 G N 1.225 109.997 108.800 -0.048 0.000 2.221 56 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.265 56 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.265 56 G C -0.001 174.866 174.900 -0.055 0.000 1.041 56 G CA 0.218 45.278 45.100 -0.068 0.000 0.807 56 G HN 0.963 nan 8.290 nan 0.000 0.502 57 V N 1.170 121.073 119.914 -0.018 0.000 2.432 57 V HA 0.350 4.470 4.120 -0.000 0.000 0.271 57 V C -1.292 174.874 176.094 0.119 0.000 1.046 57 V CA -1.475 60.833 62.300 0.013 0.000 0.945 57 V CB 1.336 33.161 31.823 0.004 0.000 0.992 57 V HN 0.155 nan 8.190 nan 0.000 0.471 58 P HA 0.203 nan 4.420 nan 0.000 0.269 58 P C -0.130 177.374 177.300 0.340 0.000 1.209 58 P CA 0.027 63.241 63.100 0.191 0.000 0.776 58 P CB 0.548 32.348 31.700 0.167 0.000 0.876 59 A N 2.942 125.949 122.820 0.311 0.000 2.466 59 A HA 0.162 4.482 4.320 -0.000 0.000 0.238 59 A C 0.271 177.911 177.584 0.093 0.000 1.074 59 A CA 0.274 52.479 52.037 0.280 0.000 0.774 59 A CB -0.499 18.668 19.000 0.279 0.000 1.015 59 A HN 0.728 nan 8.150 nan 0.000 0.498 60 N N 0.678 119.363 118.700 -0.025 0.000 2.793 60 N HA 0.366 5.106 4.740 -0.000 0.000 0.251 60 N C 0.531 175.941 175.510 -0.167 0.000 1.308 60 N CA 0.153 53.065 53.050 -0.230 0.000 0.781 60 N CB 0.885 38.907 38.487 -0.775 0.000 1.439 60 N HN 0.705 nan 8.380 nan 0.000 0.562 61 A N 1.410 124.169 122.820 -0.103 0.000 1.940 61 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 61 A C 1.043 178.573 177.584 -0.090 0.000 1.176 61 A CA 1.527 53.519 52.037 -0.075 0.000 0.631 61 A CB -0.331 18.638 19.000 -0.052 0.000 0.814 61 A HN 0.611 nan 8.150 nan 0.000 0.446 62 S N 0.593 116.219 115.700 -0.122 0.000 2.681 62 S HA 0.496 4.966 4.470 -0.000 0.000 0.313 62 S C 0.671 175.168 174.600 -0.172 0.000 1.137 62 S CA -0.304 57.826 58.200 -0.117 0.000 1.045 62 S CB -0.047 63.089 63.200 -0.107 0.000 1.208 62 S HN 0.917 nan 8.310 nan 0.000 0.523 63 G N 2.536 111.268 108.800 -0.113 0.000 2.497 63 G HA2 0.033 3.993 3.960 -0.000 0.000 0.228 63 G HA3 0.033 3.993 3.960 -0.000 0.000 0.228 63 G C -0.369 174.481 174.900 -0.084 0.000 1.190 63 G CA -0.049 45.001 45.100 -0.082 0.000 0.857 63 G HN 0.722 nan 8.290 nan 0.000 0.526 64 Y N -0.315 119.983 120.300 -0.003 0.000 2.289 64 Y HA 0.418 4.968 4.550 -0.000 0.000 0.332 64 Y C 1.392 177.283 175.900 -0.016 0.000 1.324 64 Y CA -0.042 58.054 58.100 -0.006 0.000 1.478 64 Y CB 1.346 39.805 38.460 -0.001 0.000 1.378 64 Y HN 0.413 nan 8.280 nan 0.000 0.558 65 T N 2.772 117.437 114.554 0.184 0.000 2.792 65 T HA 0.486 4.836 4.350 -0.000 0.000 0.280 65 T C -1.060 173.656 174.700 0.026 0.000 0.990 65 T CA -0.560 61.581 62.100 0.068 0.000 0.960 65 T CB 0.465 69.356 68.868 0.038 0.000 0.939 65 T HN 0.159 nan 8.240 nan 0.000 0.439 66 L N 3.129 124.337 121.223 -0.025 0.000 2.334 66 L HA 0.643 4.983 4.340 -0.000 0.000 0.272 66 L C 0.069 176.869 176.870 -0.117 0.000 1.020 66 L CA -0.472 54.317 54.840 -0.085 0.000 0.812 66 L CB 1.562 43.551 42.059 -0.115 0.000 1.264 66 L HN 0.447 nan 8.230 nan 0.000 0.439 67 K N 2.707 123.023 120.400 -0.140 0.000 2.397 67 K HA 0.623 4.943 4.320 -0.000 0.000 0.253 67 K C -1.588 174.900 176.600 -0.187 0.000 0.932 67 K CA -0.588 55.611 56.287 -0.147 0.000 0.795 67 K CB 1.322 33.760 32.500 -0.104 0.000 1.159 67 K HN 0.378 nan 8.250 nan 0.000 0.424 68 I N 3.356 123.800 120.570 -0.210 0.000 2.404 68 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 68 I C -0.037 176.014 176.117 -0.111 0.000 0.992 68 I CA -0.440 60.734 61.300 -0.210 0.000 1.149 68 I CB 1.056 38.875 38.000 -0.302 0.000 1.315 68 I HN 0.762 nan 8.210 nan 0.000 0.446 69 S N 6.872 122.544 115.700 -0.046 0.000 2.588 69 S HA 0.907 5.377 4.470 -0.000 0.000 0.275 69 S C -0.762 173.866 174.600 0.046 0.000 1.130 69 S CA -0.908 57.302 58.200 0.017 0.000 0.855 69 S CB 3.490 66.675 63.200 -0.025 0.000 1.116 69 S HN 0.765 nan 8.310 nan 0.000 0.472 70 R N 0.217 120.764 120.500 0.078 0.000 2.725 70 R HA 0.538 4.878 4.340 -0.000 0.000 0.254 70 R C -1.217 175.168 176.300 0.141 0.000 1.076 70 R CA -0.417 55.691 56.100 0.012 0.000 0.940 70 R CB 1.171 31.320 30.300 -0.252 0.000 1.260 70 R HN 1.254 nan 8.270 nan 0.000 0.466 71 A N 2.118 124.983 122.820 0.075 0.000 2.546 71 A HA 0.295 4.615 4.320 -0.000 0.000 0.243 71 A C 1.118 178.794 177.584 0.154 0.000 1.063 71 A CA 1.461 53.549 52.037 0.086 0.000 0.757 71 A CB -0.213 18.804 19.000 0.028 0.000 0.991 71 A HN 1.606 nan 8.150 nan 0.000 0.503 72 T N -1.432 113.180 114.554 0.096 0.000 6.424 72 T HA -0.235 4.115 4.350 -0.000 0.000 0.279 72 T C 0.013 174.692 174.700 -0.035 0.000 2.176 72 T CA 1.556 63.660 62.100 0.007 0.000 3.628 72 T CB -2.789 66.033 68.868 -0.077 0.000 1.165 72 T HN 1.025 nan 8.240 nan 0.000 1.080 73 Y N 0.385 120.765 120.300 0.132 0.000 2.496 73 Y HA 0.720 5.270 4.550 -0.001 0.000 0.331 73 Y C 0.406 176.418 175.900 0.188 0.000 1.140 73 Y CA -1.521 56.710 58.100 0.218 0.000 1.166 73 Y CB 1.083 39.730 38.460 0.312 0.000 1.249 73 Y HN 0.314 nan 8.280 nan 0.000 0.479 74 L N 3.075 124.541 121.223 0.404 0.000 2.281 74 L HA 0.296 4.636 4.340 -0.000 0.000 0.285 74 L C -0.618 176.439 176.870 0.311 0.000 1.074 74 L CA -0.452 54.566 54.840 0.298 0.000 0.817 74 L CB -0.092 42.124 42.059 0.261 0.000 1.168 74 L HN 0.511 nan 8.230 nan 0.000 0.434 75 D N 4.227 124.739 120.400 0.188 0.000 2.548 75 D HA 0.040 4.680 4.640 -0.000 0.000 0.231 75 D C -0.006 176.328 176.300 0.057 0.000 1.142 75 D CA 0.683 54.737 54.000 0.089 0.000 0.866 75 D CB 0.398 41.224 40.800 0.044 0.000 1.190 75 D HN 0.456 nan 8.370 nan 0.000 0.469 76 R N 1.225 121.613 120.500 -0.186 0.000 2.534 76 R HA 0.555 4.895 4.340 -0.000 0.000 0.301 76 R C -1.701 174.417 176.300 -0.303 0.000 0.961 76 R CA -0.760 55.049 56.100 -0.485 0.000 0.871 76 R CB 1.188 30.809 30.300 -1.131 0.000 1.170 76 R HN 0.180 nan 8.270 nan 0.000 0.446 77 V N 6.441 126.222 119.914 -0.221 0.000 2.448 77 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 77 V C -0.231 175.779 176.094 -0.139 0.000 1.025 77 V CA -0.626 61.589 62.300 -0.142 0.000 0.859 77 V CB 1.709 33.490 31.823 -0.069 0.000 0.988 77 V HN 0.681 nan 8.190 nan 0.000 0.431 78 I N 4.371 124.868 120.570 -0.122 0.000 2.411 78 I HA 0.693 4.863 4.170 -0.000 0.000 0.284 78 I C 0.385 176.477 176.117 -0.042 0.000 1.012 78 I CA -0.378 60.867 61.300 -0.090 0.000 1.119 78 I CB 1.720 39.657 38.000 -0.105 0.000 1.261 78 I HN 0.686 nan 8.210 nan 0.000 0.448 79 A N 4.490 127.296 122.820 -0.024 0.000 2.256 79 A HA 0.462 4.781 4.320 -0.000 0.000 0.318 79 A C 0.717 178.305 177.584 0.006 0.000 1.103 79 A CA -0.475 51.560 52.037 -0.002 0.000 0.860 79 A CB 0.486 19.484 19.000 -0.003 0.000 1.182 79 A HN 0.953 nan 8.150 nan 0.000 0.501 80 N N -1.356 117.351 118.700 0.012 0.000 2.754 80 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 80 N C -0.774 174.748 175.510 0.020 0.000 1.093 80 N CA 0.213 53.267 53.050 0.007 0.000 0.699 80 N CB -0.794 37.693 38.487 -0.000 0.000 1.016 80 N HN 0.397 nan 8.380 nan 0.000 0.552 81 V N 2.693 122.637 119.914 0.050 0.000 2.313 81 V HA 0.133 4.253 4.120 -0.000 0.000 0.252 81 V C 0.913 177.058 176.094 0.086 0.000 1.112 81 V CA -0.266 62.077 62.300 0.072 0.000 0.984 81 V CB 0.502 32.386 31.823 0.101 0.000 1.157 81 V HN 0.237 nan 8.190 nan 0.000 0.493 82 V N 4.086 124.021 119.914 0.035 0.000 2.585 82 V HA 0.459 4.579 4.120 -0.000 0.000 0.296 82 V C -0.019 176.094 176.094 0.032 0.000 1.035 82 V CA -0.124 62.182 62.300 0.009 0.000 1.084 82 V CB 1.183 32.997 31.823 -0.016 0.000 0.953 82 V HN 0.360 nan 8.190 nan 0.000 0.483 83 V N 5.108 125.044 119.914 0.036 0.000 2.357 83 V HA 0.421 4.541 4.120 -0.000 0.000 0.281 83 V C 0.815 176.887 176.094 -0.036 0.000 1.015 83 V CA 0.424 62.753 62.300 0.048 0.000 0.827 83 V CB 1.335 33.297 31.823 0.232 0.000 1.018 83 V HN 1.124 nan 8.190 nan 0.000 0.432 84 T N -0.278 114.186 114.554 -0.151 0.000 3.084 84 T HA 0.636 4.986 4.350 -0.000 0.000 0.270 84 T C 0.593 174.972 174.700 -0.535 0.000 1.008 84 T CA 0.328 62.302 62.100 -0.210 0.000 0.900 84 T CB 0.824 69.618 68.868 -0.123 0.000 1.084 84 T HN 1.076 nan 8.240 nan 0.000 0.538 85 G N 0.311 108.633 108.800 -0.796 0.000 2.325 85 G HA2 0.400 4.360 3.960 -0.000 0.000 0.295 85 G HA3 0.400 4.360 3.960 -0.000 0.000 0.295 85 G C -2.223 172.327 174.900 -0.584 0.000 1.274 85 G CA -0.928 43.429 45.100 -1.239 0.000 0.857 85 G HN 0.057 nan 8.290 nan 0.000 0.499 86 D N 0.958 121.218 120.400 -0.234 0.000 2.458 86 D HA 0.461 5.101 4.640 -0.000 0.000 0.243 86 D C 0.534 176.809 176.300 -0.042 0.000 1.146 86 D CA 1.034 55.028 54.000 -0.009 0.000 0.877 86 D CB 1.353 42.186 40.800 0.055 0.000 1.176 86 D HN 0.602 nan 8.370 nan 0.000 0.461 87 T N -0.612 113.938 114.554 -0.007 0.000 2.916 87 T HA 0.437 4.787 4.350 -0.000 0.000 0.298 87 T C -0.683 174.018 174.700 0.000 0.000 1.031 87 T CA -0.810 61.285 62.100 -0.008 0.000 0.993 87 T CB 0.937 69.802 68.868 -0.006 0.000 1.045 87 T HN 0.015 nan 8.240 nan 0.000 0.454 88 S N 3.417 119.117 115.700 -0.000 0.000 2.404 88 S HA 0.276 4.746 4.470 -0.000 0.000 0.309 88 S C 1.565 176.168 174.600 0.006 0.000 1.076 88 S CA -0.771 57.424 58.200 -0.007 0.000 1.095 88 S CB 0.980 64.190 63.200 0.017 0.000 0.972 88 S HN 0.648 nan 8.310 nan 0.000 0.484 89 V N 2.725 122.645 119.914 0.009 0.000 2.407 89 V HA -0.061 4.059 4.120 -0.000 0.000 0.248 89 V C 1.208 177.331 176.094 0.048 0.000 1.055 89 V CA 1.487 63.820 62.300 0.056 0.000 1.049 89 V CB -0.785 31.128 31.823 0.149 0.000 0.662 89 V HN 0.896 nan 8.190 nan 0.000 0.455 90 S N -1.338 114.384 115.700 0.036 0.000 2.688 90 S HA 0.677 5.147 4.470 -0.000 0.000 0.275 90 S C -0.526 174.132 174.600 0.095 0.000 1.175 90 S CA -0.027 58.210 58.200 0.060 0.000 0.818 90 S CB 2.320 65.569 63.200 0.082 0.000 1.157 90 S HN 0.436 nan 8.310 nan 0.000 0.482 91 T N -2.639 111.978 114.554 0.105 0.000 2.864 91 T HA 0.622 4.972 4.350 -0.000 0.000 0.289 91 T C 0.957 175.649 174.700 -0.013 0.000 1.082 91 T CA 0.040 62.205 62.100 0.108 0.000 1.009 91 T CB 1.218 70.100 68.868 0.023 0.000 1.234 91 T HN 0.776 nan 8.240 nan 0.000 0.526 92 S N -0.649 114.846 115.700 -0.340 0.000 2.368 92 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 92 S C 1.925 176.376 174.600 -0.247 0.000 1.030 92 S CA 1.941 59.758 58.200 -0.640 0.000 0.999 92 S CB -0.723 61.982 63.200 -0.825 0.000 0.844 92 S HN 0.779 nan 8.310 nan 0.000 0.459 93 Q N -0.013 119.694 119.800 -0.154 0.000 2.119 93 Q HA 0.083 4.423 4.340 -0.000 0.000 0.201 93 Q C 0.409 176.386 176.000 -0.039 0.000 0.972 93 Q CA 1.261 57.016 55.803 -0.081 0.000 0.847 93 Q CB -0.104 28.599 28.738 -0.058 0.000 0.903 93 Q HN 0.563 nan 8.270 nan 0.000 0.433 94 A N 2.050 124.858 122.820 -0.021 0.000 3.030 94 A HA 0.411 4.731 4.320 -0.000 0.000 0.335 94 A C -2.587 175.016 177.584 0.032 0.000 1.089 94 A CA -1.371 50.673 52.037 0.011 0.000 0.807 94 A CB 0.697 19.706 19.000 0.015 0.000 1.099 94 A HN 0.203 nan 8.150 nan 0.000 0.474 95 P HA 0.334 nan 4.420 nan 0.000 0.276 95 P C -0.330 176.998 177.300 0.047 0.000 1.261 95 P CA -0.330 62.815 63.100 0.075 0.000 0.800 95 P CB 1.023 32.776 31.700 0.090 0.000 1.066 96 I N 1.782 122.369 120.570 0.028 0.000 2.416 96 I HA 0.163 4.333 4.170 -0.000 0.000 0.288 96 I C 1.002 177.066 176.117 -0.089 0.000 1.051 96 I CA -0.309 60.964 61.300 -0.045 0.000 1.375 96 I CB -0.208 37.740 38.000 -0.088 0.000 1.407 96 I HN 0.256 nan 8.210 nan 0.000 0.516 97 M N 6.955 126.526 119.600 -0.048 0.000 2.249 97 M HA 0.432 4.912 4.480 -0.000 0.000 0.351 97 M C -0.225 176.026 176.300 -0.082 0.000 1.180 97 M CA -0.318 54.999 55.300 0.029 0.000 1.127 97 M CB 1.238 33.982 32.600 0.240 0.000 1.546 97 M HN 0.331 nan 8.290 nan 0.000 0.461 98 M N 1.998 121.604 119.600 0.010 0.000 2.395 98 M HA 0.396 4.876 4.480 -0.000 0.000 0.307 98 M C -1.520 175.153 176.300 0.622 0.000 1.091 98 M CA -0.445 54.893 55.300 0.062 0.000 0.919 98 M CB 2.090 34.478 32.600 -0.353 0.000 1.662 98 M HN 0.556 nan 8.290 nan 0.000 0.440 99 W N 2.579 124.172 121.300 0.488 0.000 2.391 99 W HA 0.576 5.236 4.660 -0.001 0.000 0.311 99 W C -0.026 176.719 176.519 0.376 0.000 1.087 99 W CA -1.072 56.471 57.345 0.329 0.000 1.209 99 W CB 0.463 29.836 29.460 -0.145 0.000 1.273 99 W HN 0.322 nan 8.180 nan 0.000 0.482 100 V N 3.354 123.521 119.914 0.423 0.000 2.785 100 V HA 0.756 4.876 4.120 -0.000 0.000 0.300 100 V C 0.746 176.851 176.094 0.019 0.000 1.062 100 V CA 0.938 63.147 62.300 -0.152 0.000 1.029 100 V CB 1.503 33.118 31.823 -0.347 0.000 1.024 100 V HN 0.897 nan 8.190 nan 0.000 0.477 101 G N 4.002 112.765 108.800 -0.062 0.000 2.485 101 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.181 101 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.181 101 G C 0.089 175.006 174.900 0.027 0.000 0.999 101 G CA 0.145 45.251 45.100 0.010 0.000 0.721 101 G HN 0.756 nan 8.290 nan 0.000 0.486 102 D N 1.331 121.756 120.400 0.041 0.000 2.741 102 D HA 0.466 5.106 4.640 -0.000 0.000 0.233 102 D C 1.805 178.120 176.300 0.026 0.000 1.160 102 D CA -0.414 53.615 54.000 0.048 0.000 1.003 102 D CB -0.484 40.369 40.800 0.088 0.000 1.064 102 D HN 0.389 nan 8.370 nan 0.000 0.503 103 I N 0.244 120.816 120.570 0.005 0.000 2.133 103 I HA -0.156 4.014 4.170 -0.000 0.000 0.238 103 I C 1.051 177.170 176.117 0.002 0.000 1.074 103 I CA 0.585 61.881 61.300 -0.007 0.000 1.342 103 I CB -0.184 37.805 38.000 -0.019 0.000 1.053 103 I HN 0.173 nan 8.210 nan 0.000 0.404 104 V N 0.543 120.460 119.914 0.005 0.000 2.326 104 V HA 0.189 4.309 4.120 -0.000 0.000 0.249 104 V C 0.426 176.525 176.094 0.010 0.000 1.114 104 V CA -0.885 61.419 62.300 0.006 0.000 1.028 104 V CB -0.442 31.385 31.823 0.006 0.000 1.170 104 V HN 0.147 nan 8.190 nan 0.000 0.494 105 K N 4.731 125.138 120.400 0.012 0.000 2.365 105 K HA -0.028 4.292 4.320 -0.000 0.000 0.268 105 K C 0.220 176.828 176.600 0.013 0.000 1.173 105 K CA 1.240 57.538 56.287 0.017 0.000 1.204 105 K CB 0.177 32.687 32.500 0.017 0.000 0.832 105 K HN 1.141 nan 8.250 nan 0.000 0.481 106 D N 1.100 121.509 120.400 0.015 0.000 2.825 106 D HA -0.036 4.604 4.640 -0.000 0.000 0.294 106 D C -0.467 175.839 176.300 0.010 0.000 1.651 106 D CA -0.538 53.467 54.000 0.008 0.000 0.847 106 D CB -1.091 39.710 40.800 0.002 0.000 1.389 106 D HN 0.576 nan 8.370 nan 0.000 0.426 107 N N -0.034 118.680 118.700 0.023 0.000 2.727 107 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 107 N C -1.182 174.339 175.510 0.018 0.000 1.048 107 N CA 1.057 54.125 53.050 0.031 0.000 0.714 107 N CB -0.885 37.618 38.487 0.027 0.000 0.959 107 N HN 0.359 nan 8.380 nan 0.000 0.544 108 S N 0.483 116.188 115.700 0.008 0.000 2.605 108 S HA 0.371 4.841 4.470 -0.000 0.000 0.279 108 S C -1.066 173.506 174.600 -0.048 0.000 1.166 108 S CA -0.849 57.336 58.200 -0.026 0.000 0.975 108 S CB 0.698 63.870 63.200 -0.046 0.000 1.111 108 S HN 0.187 nan 8.310 nan 0.000 0.465 109 I N 6.917 127.446 120.570 -0.069 0.000 2.308 109 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 109 I C 0.710 176.647 176.117 -0.300 0.000 1.078 109 I CA 0.087 61.335 61.300 -0.086 0.000 1.292 109 I CB -0.819 37.176 38.000 -0.007 0.000 1.423 109 I HN 0.807 nan 8.210 nan 0.000 0.493 110 N N 5.387 123.961 118.700 -0.210 0.000 3.278 110 N HA 0.407 5.147 4.740 -0.000 0.000 0.307 110 N C 0.532 176.093 175.510 0.086 0.000 1.551 110 N CA -0.910 51.957 53.050 -0.305 0.000 0.794 110 N CB 1.512 39.871 38.487 -0.214 0.000 1.770 110 N HN 0.182 nan 8.380 nan 0.000 0.612 111 L N 0.245 121.606 121.223 0.231 0.000 2.187 111 L HA -0.114 4.226 4.340 -0.000 0.000 0.213 111 L C 2.314 179.266 176.870 0.136 0.000 1.100 111 L CA 1.063 56.064 54.840 0.269 0.000 0.765 111 L CB -0.522 41.670 42.059 0.222 0.000 0.904 111 L HN 0.473 nan 8.230 nan 0.000 0.437 112 L N -0.830 120.441 121.223 0.079 0.000 2.093 112 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 112 L C 2.155 179.053 176.870 0.046 0.000 1.085 112 L CA 1.068 55.937 54.840 0.048 0.000 0.755 112 L CB -0.685 41.389 42.059 0.026 0.000 0.904 112 L HN 0.339 nan 8.230 nan 0.000 0.435 113 D N 0.076 120.509 120.400 0.055 0.000 2.117 113 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 113 D C 2.329 178.661 176.300 0.053 0.000 0.982 113 D CA 1.204 55.231 54.000 0.045 0.000 0.828 113 D CB 0.028 40.857 40.800 0.047 0.000 0.967 113 D HN 0.159 nan 8.370 nan 0.000 0.464 114 V N 1.852 121.826 119.914 0.100 0.000 2.407 114 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 114 V C 2.608 178.731 176.094 0.049 0.000 1.055 114 V CA 1.625 63.975 62.300 0.084 0.000 1.049 114 V CB -0.702 31.223 31.823 0.169 0.000 0.662 114 V HN 0.157 nan 8.190 nan 0.000 0.455 115 A N -0.543 122.308 122.820 0.051 0.000 1.933 115 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 115 A C 2.212 179.807 177.584 0.019 0.000 1.175 115 A CA 1.542 53.596 52.037 0.028 0.000 0.628 115 A CB -0.364 18.652 19.000 0.028 0.000 0.814 115 A HN 0.498 nan 8.150 nan 0.000 0.444 116 E N -0.128 120.082 120.200 0.016 0.000 2.106 116 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 116 E C 2.185 178.786 176.600 0.001 0.000 0.984 116 E CA 1.307 57.709 56.400 0.004 0.000 0.806 116 E CB -0.441 29.256 29.700 -0.004 0.000 0.750 116 E HN 0.424 nan 8.360 nan 0.000 0.458 117 V N 1.729 121.645 119.914 0.004 0.000 2.453 117 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 117 V C 2.353 178.489 176.094 0.070 0.000 1.048 117 V CA 0.954 63.258 62.300 0.007 0.000 1.049 117 V CB -0.340 31.478 31.823 -0.008 0.000 0.672 117 V HN 0.205 nan 8.190 nan 0.000 0.457 118 I N 0.360 120.973 120.570 0.072 0.000 2.286 118 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 118 I C 2.618 178.792 176.117 0.095 0.000 1.115 118 I CA 1.569 62.922 61.300 0.088 0.000 1.392 118 I CB -1.193 36.797 38.000 -0.017 0.000 1.065 118 I HN 0.363 nan 8.210 nan 0.000 0.418 119 R N 0.017 120.549 120.500 0.052 0.000 2.159 119 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 119 R C 1.582 177.919 176.300 0.061 0.000 1.131 119 R CA 1.363 57.489 56.100 0.043 0.000 0.982 119 R CB -0.328 29.984 30.300 0.020 0.000 0.868 119 R HN 0.362 nan 8.270 nan 0.000 0.453 120 C N 0.113 119.452 119.300 0.065 0.000 2.668 120 C HA 0.261 4.721 4.460 -0.000 0.000 0.301 120 C C 0.223 175.263 174.990 0.084 0.000 1.351 120 C CA -1.302 57.745 59.018 0.048 0.000 1.757 120 C CB -1.684 26.042 27.740 -0.024 0.000 2.179 120 C HN 0.231 nan 8.230 nan 0.000 0.586 121 F N 3.072 123.012 119.950 -0.018 0.000 2.623 121 F HA 0.076 4.603 4.527 0.000 0.000 0.383 121 F C 1.108 176.911 175.800 0.005 0.000 1.077 121 F CA 1.232 59.224 58.000 -0.013 0.000 1.268 121 F CB 0.259 39.251 39.000 -0.013 0.000 1.053 121 F HN 0.387 nan 8.300 nan 0.000 0.571 122 N N 1.318 119.678 118.700 -0.566 0.000 2.863 122 N HA -0.231 4.509 4.740 -0.000 0.000 0.245 122 N C -0.256 175.185 175.510 -0.115 0.000 1.001 122 N CA 0.899 53.733 53.050 -0.360 0.000 0.901 122 N CB -1.541 36.814 38.487 -0.220 0.000 1.124 122 N HN 0.684 nan 8.380 nan 0.000 0.582 123 A N 0.591 123.389 122.820 -0.037 0.000 2.498 123 A HA 0.462 4.782 4.320 -0.000 0.000 0.239 123 A C 1.022 178.697 177.584 0.150 0.000 1.068 123 A CA 0.928 53.011 52.037 0.076 0.000 0.766 123 A CB 0.282 19.354 19.000 0.120 0.000 1.003 123 A HN 0.399 nan 8.150 nan 0.000 0.497 124 T N -0.293 114.320 114.554 0.098 0.000 2.932 124 T HA 0.578 4.928 4.350 -0.000 0.000 0.289 124 T C -0.195 174.312 174.700 -0.321 0.000 1.039 124 T CA -1.028 61.052 62.100 -0.033 0.000 1.024 124 T CB 1.058 69.882 68.868 -0.073 0.000 1.090 124 T HN 0.627 nan 8.240 nan 0.000 0.496 125 K N 0.910 120.875 120.400 -0.725 0.000 2.504 125 K HA 0.334 4.654 4.320 -0.000 0.000 0.278 125 K C 1.484 177.797 176.600 -0.478 0.000 1.025 125 K CA 1.619 57.269 56.287 -1.063 0.000 1.093 125 K CB -0.856 31.253 32.500 -0.651 0.000 0.873 125 K HN 1.269 nan 8.250 nan 0.000 0.483 126 G N 2.177 110.759 108.800 -0.362 0.000 2.176 126 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 126 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 126 G C 0.076 174.941 174.900 -0.058 0.000 0.979 126 G CA 0.297 45.314 45.100 -0.137 0.000 0.641 126 G HN 0.668 nan 8.290 nan 0.000 0.530 127 S N 0.050 115.727 115.700 -0.039 0.000 2.617 127 S HA 0.629 5.099 4.470 -0.000 0.000 0.269 127 S C 1.746 176.385 174.600 0.065 0.000 1.292 127 S CA 0.406 58.619 58.200 0.021 0.000 1.010 127 S CB 1.498 64.720 63.200 0.037 0.000 0.944 127 S HN 1.340 nan 8.310 nan 0.000 0.536 128 A N 2.115 124.963 122.820 0.047 0.000 1.978 128 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 128 A C 1.437 179.058 177.584 0.061 0.000 1.170 128 A CA 1.868 53.934 52.037 0.047 0.000 0.636 128 A CB -0.915 18.104 19.000 0.032 0.000 0.810 128 A HN 0.959 nan 8.150 nan 0.000 0.448 129 N N -2.999 115.745 118.700 0.073 0.000 2.235 129 N HA 0.140 4.880 4.740 -0.000 0.000 0.209 129 N C -0.059 175.502 175.510 0.085 0.000 1.122 129 N CA -0.483 52.607 53.050 0.066 0.000 0.845 129 N CB 0.002 38.520 38.487 0.052 0.000 1.004 129 N HN 0.457 nan 8.380 nan 0.000 0.499 130 Y N 1.559 121.853 120.300 -0.010 0.000 2.313 130 Y HA 0.406 4.956 4.550 -0.000 0.000 0.332 130 Y C -0.854 175.039 175.900 -0.012 0.000 1.071 130 Y CA -0.626 57.465 58.100 -0.016 0.000 1.169 130 Y CB 1.010 39.458 38.460 -0.020 0.000 1.192 130 Y HN -0.176 nan 8.280 nan 0.000 0.487 131 V N 7.516 127.102 119.914 -0.546 0.000 2.447 131 V HA 0.114 4.234 4.120 -0.000 0.000 0.292 131 V C 0.785 176.517 176.094 -0.603 0.000 1.021 131 V CA -0.761 61.324 62.300 -0.358 0.000 0.850 131 V CB 1.371 33.075 31.823 -0.198 0.000 1.005 131 V HN 0.973 nan 8.190 nan 0.000 0.426 132 E N 3.620 123.617 120.200 -0.339 0.000 2.114 132 E HA -0.301 4.048 4.350 -0.000 0.000 0.199 132 E C 1.901 178.402 176.600 -0.165 0.000 1.008 132 E CA 2.330 58.623 56.400 -0.178 0.000 0.810 132 E CB 0.252 30.004 29.700 0.086 0.000 0.739 132 E HN 0.947 nan 8.360 nan 0.000 0.456 133 E N 0.188 120.313 120.200 -0.125 0.000 2.265 133 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 133 E C 1.943 178.464 176.600 -0.132 0.000 0.996 133 E CA 1.085 57.430 56.400 -0.093 0.000 0.832 133 E CB -0.248 29.415 29.700 -0.063 0.000 0.756 133 E HN 0.378 nan 8.360 nan 0.000 0.491 134 L N 0.775 121.882 121.223 -0.193 0.000 2.509 134 L HA 0.075 4.415 4.340 -0.000 0.000 0.222 134 L C 1.074 177.819 176.870 -0.209 0.000 1.123 134 L CA 0.071 54.798 54.840 -0.187 0.000 0.856 134 L CB 0.014 41.964 42.059 -0.183 0.000 0.985 134 L HN 0.079 nan 8.230 nan 0.000 0.456 135 D N 1.098 121.348 120.400 -0.249 0.000 2.619 135 D HA 0.038 4.678 4.640 -0.000 0.000 0.224 135 D C 1.530 177.756 176.300 -0.123 0.000 1.133 135 D CA -0.120 53.777 54.000 -0.171 0.000 1.017 135 D CB 0.265 40.994 40.800 -0.119 0.000 1.077 135 D HN -0.055 nan 8.370 nan 0.000 0.503 136 I N 2.177 122.638 120.570 -0.182 0.000 2.103 136 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 136 I C 1.780 177.699 176.117 -0.330 0.000 1.036 136 I CA 1.414 62.540 61.300 -0.291 0.000 1.300 136 I CB -1.356 36.404 38.000 -0.399 0.000 1.010 136 I HN 0.464 nan 8.210 nan 0.000 0.406 137 N N 1.243 119.804 118.700 -0.233 0.000 2.322 137 N HA -0.105 4.635 4.740 -0.000 0.000 0.194 137 N C 0.401 175.976 175.510 0.108 0.000 1.126 137 N CA 0.005 53.035 53.050 -0.034 0.000 0.845 137 N CB -0.123 38.383 38.487 0.032 0.000 0.976 137 N HN 0.246 nan 8.380 nan 0.000 0.475 138 R N 0.277 120.814 120.500 0.063 0.000 3.516 138 R HA -0.162 4.178 4.340 -0.000 0.000 0.271 138 R C -0.226 176.142 176.300 0.113 0.000 1.098 138 R CA 1.007 57.170 56.100 0.105 0.000 0.732 138 R CB -2.895 27.474 30.300 0.115 0.000 1.152 138 R HN 0.712 nan 8.270 nan 0.000 0.455 139 N N -0.388 118.369 118.700 0.095 0.000 2.322 139 N HA 0.075 4.815 4.740 -0.000 0.000 0.194 139 N C 1.139 176.684 175.510 0.059 0.000 1.126 139 N CA 0.859 53.956 53.050 0.078 0.000 0.845 139 N CB 0.550 39.075 38.487 0.064 0.000 0.976 139 N HN 0.481 nan 8.380 nan 0.000 0.475 140 G N -1.928 106.927 108.800 0.091 0.000 2.179 140 G HA2 0.045 4.005 3.960 -0.000 0.000 0.220 140 G HA3 0.045 4.005 3.960 -0.000 0.000 0.220 140 G C -0.037 174.902 174.900 0.064 0.000 0.990 140 G CA 0.042 45.161 45.100 0.031 0.000 0.646 140 G HN 0.907 nan 8.290 nan 0.000 0.517 141 A N -0.584 122.321 122.820 0.140 0.000 2.549 141 A HA 0.806 5.126 4.320 -0.000 0.000 0.297 141 A C -0.764 176.854 177.584 0.057 0.000 1.061 141 A CA -0.588 51.514 52.037 0.109 0.000 0.690 141 A CB 1.235 20.230 19.000 -0.008 0.000 1.287 141 A HN 0.723 nan 8.150 nan 0.000 0.402 142 I N 2.906 123.472 120.570 -0.007 0.000 2.330 142 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 142 I C -0.169 175.787 176.117 -0.269 0.000 1.001 142 I CA -0.318 60.912 61.300 -0.116 0.000 1.193 142 I CB 1.178 39.103 38.000 -0.124 0.000 1.345 142 I HN 0.895 nan 8.210 nan 0.000 0.461 143 N N 4.652 123.197 118.700 -0.257 0.000 3.522 143 N HA 0.258 4.998 4.740 -0.000 0.000 0.328 143 N C 0.236 175.696 175.510 -0.085 0.000 1.623 143 N CA -0.888 51.906 53.050 -0.427 0.000 0.812 143 N CB 0.161 38.425 38.487 -0.373 0.000 2.008 143 N HN 0.326 nan 8.380 nan 0.000 0.601 144 M N -0.127 119.506 119.600 0.055 0.000 2.279 144 M HA -0.018 4.462 4.480 -0.000 0.000 0.264 144 M C 1.871 178.175 176.300 0.007 0.000 1.062 144 M CA 1.703 57.085 55.300 0.136 0.000 1.099 144 M CB -0.681 32.021 32.600 0.171 0.000 1.394 144 M HN 0.729 nan 8.290 nan 0.000 0.426 145 Q N -0.284 119.503 119.800 -0.023 0.000 2.124 145 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 145 Q C 1.288 177.243 176.000 -0.074 0.000 0.977 145 Q CA 2.068 57.849 55.803 -0.037 0.000 0.850 145 Q CB -0.172 28.548 28.738 -0.029 0.000 0.901 145 Q HN 0.559 nan 8.270 nan 0.000 0.429 146 D N 0.305 120.648 120.400 -0.095 0.000 2.149 146 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 146 D C 1.990 178.193 176.300 -0.161 0.000 0.972 146 D CA 1.079 54.994 54.000 -0.143 0.000 0.835 146 D CB -0.057 40.661 40.800 -0.136 0.000 0.966 146 D HN 0.394 nan 8.370 nan 0.000 0.476 147 I N 0.926 121.405 120.570 -0.151 0.000 2.226 147 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 147 I C 2.389 178.233 176.117 -0.454 0.000 1.100 147 I CA 0.697 61.826 61.300 -0.286 0.000 1.374 147 I CB -0.150 37.707 38.000 -0.237 0.000 1.057 147 I HN -0.048 nan 8.210 nan 0.000 0.413 148 M N 0.107 119.552 119.600 -0.258 0.000 2.213 148 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 148 M C 2.363 178.617 176.300 -0.076 0.000 1.062 148 M CA 1.788 57.007 55.300 -0.136 0.000 1.105 148 M CB -0.923 31.657 32.600 -0.033 0.000 1.385 148 M HN 0.240 nan 8.290 nan 0.000 0.417 149 I N -0.834 119.678 120.570 -0.097 0.000 2.252 149 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 149 I C 2.298 178.400 176.117 -0.024 0.000 1.102 149 I CA 0.787 62.055 61.300 -0.053 0.000 1.385 149 I CB -0.351 37.560 38.000 -0.148 0.000 1.064 149 I HN -0.002 nan 8.210 nan 0.000 0.414 150 V N 0.332 120.206 119.914 -0.067 0.000 2.407 150 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 150 V C 2.230 178.407 176.094 0.139 0.000 1.055 150 V CA 1.990 64.299 62.300 0.016 0.000 1.049 150 V CB -1.042 30.769 31.823 -0.021 0.000 0.662 150 V HN 0.479 nan 8.190 nan 0.000 0.455 151 H N -0.215 118.873 119.070 0.031 0.000 2.489 151 H HA -0.139 4.417 4.556 -0.000 0.000 0.293 151 H C 2.322 177.620 175.328 -0.050 0.000 1.066 151 H CA 0.941 57.004 56.048 0.025 0.000 1.305 151 H CB 0.065 29.797 29.762 -0.051 0.000 1.386 151 H HN 0.419 nan 8.280 nan 0.000 0.551 152 K N 0.131 120.516 120.400 -0.024 0.000 2.127 152 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 152 K C 0.454 176.662 176.600 -0.653 0.000 1.047 152 K CA 1.149 57.237 56.287 -0.332 0.000 0.927 152 K CB 0.098 32.362 32.500 -0.393 0.000 0.716 152 K HN 0.514 nan 8.250 nan 0.000 0.450 153 H N -1.399 117.600 119.070 -0.119 0.000 2.562 153 H HA 0.083 4.639 4.556 -0.000 0.000 0.249 153 H C -0.882 174.433 175.328 -0.022 0.000 1.195 153 H CA -0.707 55.211 56.048 -0.216 0.000 0.938 153 H CB -0.438 29.057 29.762 -0.446 0.000 1.891 153 H HN 0.027 nan 8.280 nan 0.000 0.595 154 F N 1.619 121.564 119.950 -0.007 0.000 2.608 154 F HA 0.284 4.811 4.527 -0.000 0.000 0.380 154 F C 1.504 177.311 175.800 0.011 0.000 1.083 154 F CA 1.870 59.881 58.000 0.018 0.000 1.266 154 F CB 0.591 39.573 39.000 -0.030 0.000 1.076 154 F HN 0.512 nan 8.300 nan 0.000 0.574 155 G N 3.342 111.769 108.800 -0.622 0.000 2.199 155 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.254 155 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.254 155 G C 0.182 175.002 174.900 -0.133 0.000 0.982 155 G CA -0.026 44.850 45.100 -0.374 0.000 0.632 155 G HN 1.307 nan 8.290 nan 0.000 0.529 156 A N 0.286 123.078 122.820 -0.046 0.000 2.371 156 A HA 0.798 5.118 4.320 -0.000 0.000 0.257 156 A C 0.774 178.374 177.584 0.027 0.000 1.089 156 A CA 1.289 53.359 52.037 0.055 0.000 0.794 156 A CB 0.501 19.620 19.000 0.198 0.000 1.029 156 A HN 1.798 nan 8.150 nan 0.000 0.488 157 T N -1.654 112.918 114.554 0.029 0.000 2.907 157 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 157 T C 1.055 175.759 174.700 0.007 0.000 1.066 157 T CA 0.081 62.191 62.100 0.017 0.000 1.012 157 T CB 1.092 69.967 68.868 0.012 0.000 1.184 157 T HN 0.417 nan 8.240 nan 0.000 0.522 158 S N 1.066 116.791 115.700 0.041 0.000 2.392 158 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 158 S C 2.201 176.858 174.600 0.095 0.000 1.041 158 S CA 1.911 60.173 58.200 0.104 0.000 1.026 158 S CB -0.783 62.472 63.200 0.092 0.000 0.845 158 S HN 0.978 nan 8.310 nan 0.000 0.465 159 S N 1.247 116.976 115.700 0.049 0.000 2.547 159 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 159 S C 1.030 175.658 174.600 0.046 0.000 0.980 159 S CA 0.674 58.902 58.200 0.046 0.000 0.941 159 S CB -0.219 63.002 63.200 0.034 0.000 0.763 159 S HN 0.363 nan 8.310 nan 0.000 0.532 160 D N 0.171 120.585 120.400 0.024 0.000 2.347 160 D HA 0.088 4.728 4.640 -0.000 0.000 0.215 160 D C -0.237 176.082 176.300 0.032 0.000 0.976 160 D CA 0.330 54.372 54.000 0.069 0.000 0.884 160 D CB -0.099 40.797 40.800 0.160 0.000 0.915 160 D HN 0.430 nan 8.370 nan 0.000 0.526 161 Y N 1.780 121.967 120.300 -0.188 0.000 2.480 161 Y HA 0.000 4.550 4.550 -0.000 0.000 0.338 161 Y C 0.911 176.738 175.900 -0.121 0.000 1.220 161 Y CA -0.244 57.630 58.100 -0.377 0.000 1.430 161 Y CB 0.365 38.529 38.460 -0.493 0.000 1.311 161 Y HN -0.234 nan 8.280 nan 0.000 0.575 162 D N 1.546 122.021 120.400 0.125 0.000 2.450 162 D HA 0.285 4.925 4.640 -0.000 0.000 0.247 162 D C -0.065 176.262 176.300 0.045 0.000 1.162 162 D CA 0.338 54.395 54.000 0.096 0.000 0.879 162 D CB 0.700 41.562 40.800 0.104 0.000 1.163 162 D HN 0.643 nan 8.370 nan 0.000 0.472 163 A N 0.000 122.844 122.820 0.040 0.000 2.254 163 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 163 A CA 0.000 52.047 52.037 0.017 0.000 0.836 163 A CB 0.000 19.012 19.000 0.020 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486