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 1ryh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXIADVFLIC DATA SEQUENCE FSLVSPASFE NVRAKWYPEV RHHCPNTPII LVGTKLDLRD DKDTIEKLKE DATA SEQUENCE KKLTPITYPQ GLAMAKEIGA VKYLECSALT QRGLKTVFDE AIRAVLCPPP DATA SEQUENCE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 Q N 1.471 121.283 119.800 0.020 0.000 2.286 2 Q HA 0.702 5.042 4.340 0.001 0.000 0.257 2 Q C -0.275 175.742 176.000 0.029 0.000 0.941 2 Q CA -0.380 55.437 55.803 0.024 0.000 0.912 2 Q CB 1.780 30.533 28.738 0.025 0.000 1.192 2 Q HN 0.713 nan 8.270 nan 0.000 0.410 3 A N 4.095 126.934 122.820 0.031 0.000 2.328 3 A HA 0.533 4.854 4.320 0.001 0.000 0.284 3 A C -0.413 177.197 177.584 0.044 0.000 1.160 3 A CA -0.341 51.720 52.037 0.040 0.000 0.818 3 A CB 0.273 19.299 19.000 0.043 0.000 1.087 3 A HN 0.743 nan 8.150 nan 0.000 0.504 4 I N 1.940 122.543 120.570 0.055 0.000 2.498 4 I HA 0.323 4.493 4.170 0.001 0.000 0.290 4 I C -0.013 176.151 176.117 0.079 0.000 1.032 4 I CA -0.480 60.853 61.300 0.055 0.000 1.073 4 I CB 2.175 40.208 38.000 0.055 0.000 1.251 4 I HN 0.687 nan 8.210 nan 0.000 0.426 5 K N 5.624 126.063 120.400 0.064 0.000 2.213 5 K HA 0.534 4.855 4.320 0.001 0.000 0.270 5 K C -1.326 175.299 176.600 0.040 0.000 1.002 5 K CA -0.382 55.965 56.287 0.101 0.000 0.868 5 K CB 1.497 34.015 32.500 0.029 0.000 1.093 5 K HN 0.708 nan 8.250 nan 0.000 0.454 6 C N 4.877 124.247 119.300 0.116 0.000 2.396 6 C HA 0.594 5.054 4.460 0.001 0.000 0.321 6 C C -0.988 174.057 174.990 0.092 0.000 1.233 6 C CA -0.513 58.529 59.018 0.040 0.000 1.440 6 C CB 0.546 28.350 27.740 0.107 0.000 2.110 6 C HN 0.593 nan 8.230 nan 0.000 0.473 7 V N 6.734 126.596 119.914 -0.087 0.000 2.435 7 V HA 0.513 4.633 4.120 0.001 0.000 0.290 7 V C -0.151 176.023 176.094 0.132 0.000 1.030 7 V CA -0.347 61.969 62.300 0.027 0.000 0.881 7 V CB 1.734 33.463 31.823 -0.157 0.000 0.983 7 V HN 0.745 nan 8.190 nan 0.000 0.445 8 V N 6.157 126.170 119.914 0.165 0.000 2.370 8 V HA 0.658 4.778 4.120 0.001 0.000 0.283 8 V C -0.069 176.043 176.094 0.030 0.000 1.023 8 V CA -0.437 61.927 62.300 0.107 0.000 0.857 8 V CB 1.557 33.443 31.823 0.105 0.000 0.985 8 V HN 0.756 nan 8.190 nan 0.000 0.443 9 V N 1.848 121.713 119.914 -0.082 0.000 3.102 9 V HA 1.166 5.287 4.120 0.001 0.000 0.312 9 V C -0.016 175.639 176.094 -0.732 0.000 1.135 9 V CA -0.098 61.957 62.300 -0.409 0.000 1.022 9 V CB 1.716 33.313 31.823 -0.376 0.000 1.056 9 V HN 1.532 nan 8.190 nan 0.000 0.436 10 G N 0.601 108.520 108.800 -1.468 0.000 2.353 10 G HA2 0.307 4.267 3.960 0.001 0.000 0.308 10 G HA3 0.307 4.267 3.960 0.001 0.000 0.308 10 G C -1.605 172.962 174.900 -0.555 0.000 1.418 10 G CA -0.573 43.767 45.100 -1.267 0.000 0.966 10 G HN 0.965 nan 8.290 nan 0.000 0.638 11 D N -0.180 120.265 120.400 0.076 0.000 2.390 11 D HA 0.431 5.071 4.640 0.001 0.000 0.236 11 D C 1.387 177.782 176.300 0.159 0.000 1.189 11 D CA 1.287 55.480 54.000 0.322 0.000 0.887 11 D CB 0.467 41.471 40.800 0.340 0.000 1.198 11 D HN 0.808 nan 8.370 nan 0.000 0.444 12 G N -0.427 108.482 108.800 0.181 0.000 2.353 12 G HA2 0.343 4.303 3.960 0.001 0.000 0.239 12 G HA3 0.343 4.303 3.960 0.001 0.000 0.239 12 G C 0.740 175.701 174.900 0.102 0.000 1.295 12 G CA 0.225 45.398 45.100 0.123 0.000 0.884 12 G HN 0.912 nan 8.290 nan 0.000 0.537 13 A N 0.279 123.146 122.820 0.078 0.000 3.021 13 A HA -0.218 4.103 4.320 0.001 0.000 0.257 13 A C 1.875 179.499 177.584 0.067 0.000 1.277 13 A CA 2.071 54.150 52.037 0.070 0.000 1.012 13 A CB -2.207 16.837 19.000 0.072 0.000 1.147 13 A HN 2.236 nan 8.150 nan 0.000 0.861 14 V N -3.573 116.378 119.914 0.061 0.000 3.041 14 V HA 0.496 4.616 4.120 0.001 0.000 0.260 14 V C 1.817 177.925 176.094 0.023 0.000 1.105 14 V CA 1.551 63.880 62.300 0.048 0.000 1.125 14 V CB -0.199 31.653 31.823 0.049 0.000 0.730 14 V HN 2.520 nan 8.190 nan 0.000 0.479 15 G N 0.164 108.980 108.800 0.028 0.000 2.155 15 G HA2 -0.184 3.776 3.960 0.001 0.000 0.135 15 G HA3 -0.184 3.776 3.960 0.001 0.000 0.135 15 G C 0.472 175.380 174.900 0.014 0.000 1.023 15 G CA 0.250 45.371 45.100 0.034 0.000 0.688 15 G HN 0.471 nan 8.290 nan 0.000 0.499 16 K N -0.332 120.069 120.400 0.002 0.000 2.026 16 K HA -0.052 4.268 4.320 0.001 0.000 0.208 16 K C 2.576 179.177 176.600 0.001 0.000 1.048 16 K CA 1.881 58.169 56.287 0.002 0.000 0.929 16 K CB -0.251 32.246 32.500 -0.005 0.000 0.713 16 K HN 0.312 nan 8.250 nan 0.000 0.439 17 T N 0.949 115.501 114.554 -0.003 0.000 2.708 17 T HA -0.155 4.196 4.350 0.001 0.000 0.266 17 T C 2.173 176.789 174.700 -0.141 0.000 1.037 17 T CA 1.218 63.296 62.100 -0.037 0.000 1.146 17 T CB -0.419 68.459 68.868 0.016 0.000 0.865 17 T HN 0.291 nan 8.240 nan 0.000 0.435 18 C N 1.019 120.246 119.300 -0.121 0.000 2.425 18 C HA 0.042 4.502 4.460 0.001 0.000 0.277 18 C C 2.636 177.579 174.990 -0.078 0.000 1.280 18 C CA 0.160 59.062 59.018 -0.194 0.000 1.744 18 C CB -1.412 26.219 27.740 -0.182 0.000 1.989 18 C HN 0.519 nan 8.230 nan 0.000 0.491 19 L N 0.707 121.931 121.223 0.002 0.000 1.989 19 L HA -0.147 4.194 4.340 0.001 0.000 0.211 19 L C 2.351 179.255 176.870 0.057 0.000 1.071 19 L CA 2.024 56.911 54.840 0.077 0.000 0.749 19 L CB -0.588 41.523 42.059 0.088 0.000 0.890 19 L HN 0.298 nan 8.230 nan 0.000 0.431 20 L N -0.997 120.187 121.223 -0.065 0.000 2.056 20 L HA -0.207 4.133 4.340 0.001 0.000 0.207 20 L C 2.554 179.160 176.870 -0.439 0.000 1.078 20 L CA 1.469 56.170 54.840 -0.232 0.000 0.749 20 L CB -0.514 41.343 42.059 -0.336 0.000 0.901 20 L HN 0.304 nan 8.230 nan 0.000 0.433 21 I N -0.909 119.345 120.570 -0.527 0.000 2.252 21 I HA -0.283 3.888 4.170 0.001 0.000 0.245 21 I C 2.848 178.819 176.117 -0.243 0.000 1.102 21 I CA 1.242 62.262 61.300 -0.466 0.000 1.385 21 I CB -0.227 37.533 38.000 -0.400 0.000 1.064 21 I HN 0.194 nan 8.210 nan 0.000 0.414 22 S N -0.064 115.555 115.700 -0.135 0.000 2.382 22 S HA -0.248 4.222 4.470 0.001 0.000 0.228 22 S C 2.144 176.744 174.600 0.001 0.000 1.027 22 S CA 1.319 59.512 58.200 -0.013 0.000 0.991 22 S CB -0.347 62.927 63.200 0.123 0.000 0.823 22 S HN 0.490 nan 8.310 nan 0.000 0.469 23 Y N 2.411 122.619 120.300 -0.152 0.000 2.184 23 Y HA -0.068 4.483 4.550 0.001 0.000 0.290 23 Y C 2.750 178.496 175.900 -0.257 0.000 1.129 23 Y CA 2.219 60.189 58.100 -0.217 0.000 1.144 23 Y CB -1.024 37.157 38.460 -0.464 0.000 0.995 23 Y HN 0.462 nan 8.280 nan 0.000 0.513 24 T N -3.849 110.479 114.554 -0.376 0.000 3.043 24 T HA -0.055 4.295 4.350 0.001 0.000 0.263 24 T C 1.561 176.076 174.700 -0.309 0.000 1.094 24 T CA 1.259 63.105 62.100 -0.423 0.000 1.127 24 T CB -0.808 67.894 68.868 -0.278 0.000 0.905 24 T HN 0.462 nan 8.240 nan 0.000 0.490 25 T N -1.574 112.838 114.554 -0.237 0.000 3.001 25 T HA 0.226 4.576 4.350 0.001 0.000 0.251 25 T C 0.997 175.615 174.700 -0.137 0.000 1.040 25 T CA 0.029 62.027 62.100 -0.170 0.000 0.985 25 T CB -0.308 68.478 68.868 -0.137 0.000 1.011 25 T HN 0.300 nan 8.240 nan 0.000 0.509 26 N N 1.177 119.791 118.700 -0.142 0.000 2.778 26 N HA -0.137 4.603 4.740 0.001 0.000 0.249 26 N C -0.154 175.338 175.510 -0.030 0.000 1.069 26 N CA 1.031 54.031 53.050 -0.084 0.000 0.831 26 N CB -1.460 36.976 38.487 -0.086 0.000 1.142 26 N HN 0.893 nan 8.380 nan 0.000 0.573 27 A N 0.110 122.914 122.820 -0.025 0.000 2.374 27 A HA 0.613 4.933 4.320 0.001 0.000 0.305 27 A C -0.471 177.140 177.584 0.046 0.000 1.053 27 A CA -0.609 51.441 52.037 0.020 0.000 0.726 27 A CB 0.883 19.882 19.000 -0.001 0.000 1.229 27 A HN 0.162 nan 8.150 nan 0.000 0.431 28 F N 4.959 124.890 119.950 -0.032 0.000 2.495 28 F HA 0.455 4.983 4.527 0.001 0.000 0.365 28 F C -1.601 174.186 175.800 -0.022 0.000 1.090 28 F CA -1.497 56.487 58.000 -0.026 0.000 1.235 28 F CB 0.818 39.807 39.000 -0.017 0.000 1.119 28 F HN 0.367 nan 8.300 nan 0.000 0.562 29 P HA 0.162 nan 4.420 nan 0.000 0.274 29 P C 0.282 177.434 177.300 -0.246 0.000 1.291 29 P CA -0.149 62.741 63.100 -0.350 0.000 0.815 29 P CB 0.859 32.341 31.700 -0.364 0.000 0.897 30 G N 1.559 110.356 108.800 -0.006 0.000 3.210 30 G HA2 0.321 4.282 3.960 0.001 0.000 0.220 30 G HA3 0.321 4.282 3.960 0.001 0.000 0.220 30 G C 0.440 175.352 174.900 0.020 0.000 1.200 30 G CA 0.210 45.347 45.100 0.062 0.000 0.834 30 G HN 0.753 nan 8.290 nan 0.000 0.524 31 E N -2.498 117.691 120.200 -0.018 0.000 2.429 31 E HA 0.612 4.963 4.350 0.001 0.000 0.276 31 E C -0.321 176.268 176.600 -0.018 0.000 0.953 31 E CA -0.775 55.620 56.400 -0.008 0.000 0.787 31 E CB 0.162 29.863 29.700 0.001 0.000 1.307 31 E HN 0.899 nan 8.360 nan 0.000 0.458 32 Y N 0.418 120.714 120.300 -0.006 0.000 2.811 32 Y HA 0.440 4.990 4.550 0.001 0.000 0.334 32 Y C 0.558 176.457 175.900 -0.003 0.000 1.247 32 Y CA 0.254 58.350 58.100 -0.006 0.000 1.526 32 Y CB -0.123 38.334 38.460 -0.005 0.000 1.284 32 Y HN 0.532 nan 8.280 nan 0.000 0.586 33 I N 7.499 128.070 120.570 0.002 0.000 2.537 33 I HA 0.235 4.405 4.170 0.001 0.000 0.276 33 I C -2.363 173.756 176.117 0.003 0.000 1.063 33 I CA -2.826 58.491 61.300 0.029 0.000 1.144 33 I CB 0.585 38.622 38.000 0.061 0.000 1.252 33 I HN 0.639 nan 8.210 nan 0.000 0.480 34 P HA 0.125 nan 4.420 nan 0.000 0.268 34 P C 0.894 178.120 177.300 -0.123 0.000 1.205 34 P CA -0.041 62.996 63.100 -0.105 0.000 0.771 34 P CB 0.956 32.558 31.700 -0.164 0.000 0.858 35 T N 1.407 115.920 114.554 -0.068 0.000 3.202 35 T HA -0.076 4.275 4.350 0.001 0.000 0.267 35 T C 1.943 176.573 174.700 -0.116 0.000 1.183 35 T CA 1.010 63.084 62.100 -0.043 0.000 1.055 35 T CB -1.128 67.740 68.868 -0.001 0.000 0.898 35 T HN 0.401 nan 8.240 nan 0.000 0.555 36 V N 0.168 119.935 119.914 -0.245 0.000 2.257 36 V HA -0.192 3.929 4.120 0.001 0.000 0.257 36 V C 0.952 176.795 176.094 -0.418 0.000 1.077 36 V CA 1.824 63.863 62.300 -0.434 0.000 1.063 36 V CB -0.700 30.664 31.823 -0.766 0.000 0.664 36 V HN 0.397 nan 8.190 nan 0.000 0.450 37 F N 0.661 120.541 119.950 -0.116 0.000 2.404 37 F HA 0.530 5.057 4.527 0.001 0.000 0.354 37 F C 0.697 176.332 175.800 -0.275 0.000 1.122 37 F CA -1.380 56.449 58.000 -0.285 0.000 1.080 37 F CB 1.411 40.163 39.000 -0.412 0.000 1.131 37 F HN 0.449 nan 8.300 nan 0.000 0.471 38 D N 0.069 120.391 120.400 -0.130 0.000 2.441 38 D HA 0.079 4.719 4.640 0.001 0.000 0.210 38 D C -0.413 175.716 176.300 -0.285 0.000 1.102 38 D CA 0.034 53.983 54.000 -0.084 0.000 0.840 38 D CB -0.286 40.548 40.800 0.056 0.000 0.990 38 D HN 0.578 nan 8.370 nan 0.000 0.505 39 N N -1.432 116.857 118.700 -0.685 0.000 2.484 39 N HA 0.452 5.192 4.740 0.001 0.000 0.269 39 N C -1.770 173.134 175.510 -1.011 0.000 1.237 39 N CA -0.826 51.673 53.050 -0.917 0.000 0.838 39 N CB 1.238 38.719 38.487 -1.677 0.000 1.593 39 N HN -0.116 nan 8.380 nan 0.000 0.485 40 Y N -0.498 119.548 120.300 -0.424 0.000 2.638 40 Y HA 0.774 5.325 4.550 0.001 0.000 0.339 40 Y C -0.357 175.370 175.900 -0.289 0.000 1.084 40 Y CA -0.903 56.997 58.100 -0.333 0.000 1.068 40 Y CB 2.733 41.037 38.460 -0.260 0.000 1.294 40 Y HN 0.609 nan 8.280 nan 0.000 0.480 41 S N 0.365 116.015 115.700 -0.084 0.000 2.546 41 S HA 0.901 5.371 4.470 0.001 0.000 0.274 41 S C -1.581 172.957 174.600 -0.104 0.000 1.121 41 S CA -0.708 57.434 58.200 -0.097 0.000 0.887 41 S CB 1.847 64.979 63.200 -0.114 0.000 1.094 41 S HN 0.785 nan 8.310 nan 0.000 0.474 42 A N 2.604 125.377 122.820 -0.080 0.000 2.459 42 A HA 0.719 5.039 4.320 0.001 0.000 0.296 42 A C -1.559 175.992 177.584 -0.055 0.000 1.039 42 A CA -0.833 51.135 52.037 -0.115 0.000 0.698 42 A CB 0.942 19.836 19.000 -0.176 0.000 1.261 42 A HN 0.603 nan 8.150 nan 0.000 0.405 43 N N 1.164 119.823 118.700 -0.068 0.000 2.439 43 N HA 0.529 5.269 4.740 0.001 0.000 0.249 43 N C -0.425 175.066 175.510 -0.032 0.000 1.003 43 N CA -0.095 52.934 53.050 -0.035 0.000 0.942 43 N CB 1.626 40.091 38.487 -0.037 0.000 1.115 43 N HN 0.859 nan 8.380 nan 0.000 0.505 44 V N -0.229 119.687 119.914 0.005 0.000 2.962 44 V HA 0.656 4.777 4.120 0.001 0.000 0.313 44 V C -0.322 175.791 176.094 0.031 0.000 1.099 44 V CA -1.177 61.137 62.300 0.022 0.000 0.971 44 V CB 2.231 34.102 31.823 0.080 0.000 1.028 44 V HN 0.455 nan 8.190 nan 0.000 0.430 45 M N 3.782 123.400 119.600 0.029 0.000 2.129 45 M HA 0.739 5.220 4.480 0.001 0.000 0.348 45 M C -1.324 175.001 176.300 0.041 0.000 1.116 45 M CA -0.117 55.200 55.300 0.028 0.000 1.022 45 M CB 1.205 33.815 32.600 0.017 0.000 1.599 45 M HN 0.651 nan 8.290 nan 0.000 0.449 46 V N 5.315 125.254 119.914 0.042 0.000 2.483 46 V HA 0.368 4.488 4.120 0.001 0.000 0.297 46 V C -0.625 175.488 176.094 0.033 0.000 1.027 46 V CA -0.693 61.633 62.300 0.044 0.000 0.855 46 V CB 1.617 33.472 31.823 0.054 0.000 0.995 46 V HN 0.948 nan 8.190 nan 0.000 0.424 47 D N 4.036 124.453 120.400 0.028 0.000 2.708 47 D HA -0.186 4.454 4.640 0.001 0.000 0.236 47 D C 1.299 177.611 176.300 0.019 0.000 1.146 47 D CA 1.668 55.681 54.000 0.022 0.000 0.662 47 D CB -1.152 39.661 40.800 0.022 0.000 1.059 47 D HN 1.497 nan 8.370 nan 0.000 0.428 48 G N -0.586 108.226 108.800 0.019 0.000 2.155 48 G HA2 -0.374 3.586 3.960 0.001 0.000 0.257 48 G HA3 -0.374 3.586 3.960 0.001 0.000 0.257 48 G C 0.114 175.023 174.900 0.016 0.000 0.983 48 G CA 0.745 45.854 45.100 0.015 0.000 0.676 48 G HN 0.504 nan 8.290 nan 0.000 0.528 49 K N 1.274 121.686 120.400 0.019 0.000 2.394 49 K HA 0.515 4.836 4.320 0.001 0.000 0.260 49 K C -2.656 173.957 176.600 0.022 0.000 0.967 49 K CA -2.080 54.219 56.287 0.020 0.000 0.855 49 K CB 2.708 35.221 32.500 0.023 0.000 1.101 49 K HN 0.027 nan 8.250 nan 0.000 0.433 50 P HA 0.129 nan 4.420 nan 0.000 0.282 50 P C -0.761 176.552 177.300 0.020 0.000 1.262 50 P CA -0.388 62.722 63.100 0.016 0.000 0.773 50 P CB 1.035 32.741 31.700 0.010 0.000 0.879 51 V N 3.900 123.828 119.914 0.025 0.000 2.760 51 V HA 0.329 4.450 4.120 0.001 0.000 0.309 51 V C 0.199 176.310 176.094 0.029 0.000 1.077 51 V CA -0.749 61.570 62.300 0.032 0.000 0.910 51 V CB 2.239 34.090 31.823 0.046 0.000 1.008 51 V HN 0.578 nan 8.190 nan 0.000 0.424 52 N N 4.124 122.841 118.700 0.028 0.000 2.500 52 N HA 0.251 4.991 4.740 0.001 0.000 0.236 52 N C -1.107 174.428 175.510 0.042 0.000 1.022 52 N CA -0.557 52.507 53.050 0.024 0.000 0.935 52 N CB 1.078 39.577 38.487 0.020 0.000 1.147 52 N HN 0.528 nan 8.380 nan 0.000 0.512 53 L N 4.017 125.270 121.223 0.049 0.000 2.278 53 L HA 0.463 4.803 4.340 0.001 0.000 0.287 53 L C 0.332 177.236 176.870 0.057 0.000 1.072 53 L CA -0.213 54.671 54.840 0.074 0.000 0.819 53 L CB 0.755 42.881 42.059 0.111 0.000 1.176 53 L HN 0.506 nan 8.230 nan 0.000 0.435 54 G N 6.289 115.141 108.800 0.087 0.000 2.322 54 G HA2 0.568 4.528 3.960 0.001 0.000 0.309 54 G HA3 0.568 4.528 3.960 0.001 0.000 0.309 54 G C -1.137 173.828 174.900 0.107 0.000 1.121 54 G CA -0.513 44.631 45.100 0.073 0.000 0.886 54 G HN 0.559 nan 8.290 nan 0.000 0.447 55 L N 2.027 123.220 121.223 -0.049 0.000 2.343 55 L HA 0.435 4.775 4.340 0.001 0.000 0.278 55 L C -1.107 175.727 176.870 -0.060 0.000 0.996 55 L CA -0.704 54.169 54.840 0.056 0.000 0.831 55 L CB 1.853 43.963 42.059 0.086 0.000 1.232 55 L HN 0.509 nan 8.230 nan 0.000 0.413 56 W N 2.408 123.756 121.300 0.079 0.000 2.376 56 W HA 0.353 5.013 4.660 0.001 0.000 0.312 56 W C 0.063 176.639 176.519 0.095 0.000 1.060 56 W CA -0.217 57.168 57.345 0.067 0.000 1.221 56 W CB 1.412 30.887 29.460 0.024 0.000 1.281 56 W HN 0.297 nan 8.180 nan 0.000 0.456 57 D N 1.753 122.316 120.400 0.272 0.000 2.193 57 D HA 0.471 5.111 4.640 0.001 0.000 0.249 57 D C -0.058 176.360 176.300 0.197 0.000 1.034 57 D CA 0.023 54.155 54.000 0.221 0.000 0.902 57 D CB 1.413 42.366 40.800 0.255 0.000 1.182 57 D HN 0.323 nan 8.370 nan 0.000 0.436 58 T N -0.883 113.752 114.554 0.134 0.000 2.907 58 T HA 0.770 5.120 4.350 0.001 0.000 0.290 58 T C -0.465 174.291 174.700 0.094 0.000 1.066 58 T CA -1.040 61.131 62.100 0.119 0.000 1.012 58 T CB 1.334 70.263 68.868 0.102 0.000 1.184 58 T HN 0.358 nan 8.240 nan 0.000 0.522 59 A N 0.838 123.727 122.820 0.114 0.000 2.309 59 A HA 0.704 5.024 4.320 0.001 0.000 0.290 59 A C 0.838 178.519 177.584 0.160 0.000 1.206 59 A CA -0.196 51.911 52.037 0.117 0.000 0.850 59 A CB -0.476 18.593 19.000 0.115 0.000 1.118 59 A HN 1.232 nan 8.150 nan 0.000 0.523 94 A N 3.039 125.744 122.820 -0.191 0.000 2.440 94 A HA 0.613 4.933 4.320 0.001 0.000 0.251 94 A C 0.771 178.233 177.584 -0.203 0.000 1.089 94 A CA 0.287 52.115 52.037 -0.349 0.000 0.779 94 A CB 0.089 18.514 19.000 -0.959 0.000 1.022 94 A HN 0.927 nan 8.150 nan 0.000 0.492 95 D N 0.167 120.479 120.400 -0.147 0.000 2.249 95 D HA 0.093 4.733 4.640 0.001 0.000 0.205 95 D C 0.274 176.540 176.300 -0.056 0.000 0.962 95 D CA 1.414 55.377 54.000 -0.062 0.000 0.860 95 D CB 0.564 41.350 40.800 -0.022 0.000 0.955 95 D HN 0.318 nan 8.370 nan 0.000 0.505 96 V N -0.101 119.727 119.914 -0.144 0.000 3.077 96 V HA 0.384 4.505 4.120 0.001 0.000 0.299 96 V C -1.934 174.024 176.094 -0.226 0.000 1.276 96 V CA -0.835 61.422 62.300 -0.071 0.000 0.993 96 V CB 2.027 33.851 31.823 0.002 0.000 1.076 96 V HN -0.204 nan 8.190 nan 0.000 0.434 97 F N 5.134 125.113 119.950 0.048 0.000 2.480 97 F HA 0.683 5.210 4.527 0.001 0.000 0.329 97 F C 0.051 175.864 175.800 0.022 0.000 1.091 97 F CA -0.693 57.333 58.000 0.045 0.000 0.972 97 F CB 1.936 40.968 39.000 0.053 0.000 1.150 97 F HN 0.274 nan 8.300 nan 0.000 0.467 98 L N 4.859 126.193 121.223 0.184 0.000 2.287 98 L HA 0.496 4.836 4.340 0.001 0.000 0.287 98 L C -0.569 176.356 176.870 0.091 0.000 1.022 98 L CA -0.467 54.421 54.840 0.079 0.000 0.814 98 L CB 1.182 43.228 42.059 -0.023 0.000 1.217 98 L HN 0.498 nan 8.230 nan 0.000 0.420 99 I N 2.706 123.331 120.570 0.091 0.000 2.315 99 I HA 0.285 4.456 4.170 0.001 0.000 0.291 99 I C -0.332 175.832 176.117 0.078 0.000 1.006 99 I CA -0.262 61.073 61.300 0.058 0.000 1.265 99 I CB 1.401 39.483 38.000 0.137 0.000 1.387 99 I HN 0.605 nan 8.210 nan 0.000 0.475 100 C N 6.692 125.987 119.300 -0.009 0.000 2.411 100 C HA 0.760 5.220 4.460 0.001 0.000 0.330 100 C C -0.303 174.768 174.990 0.136 0.000 1.224 100 C CA -0.657 58.365 59.018 0.007 0.000 1.770 100 C CB 0.726 28.418 27.740 -0.082 0.000 2.297 100 C HN 0.683 nan 8.230 nan 0.000 0.507 101 F N 0.217 120.210 119.950 0.071 0.000 2.619 101 F HA 0.683 5.210 4.527 0.001 0.000 0.308 101 F C -0.396 175.467 175.800 0.106 0.000 1.097 101 F CA -0.749 57.326 58.000 0.125 0.000 0.953 101 F CB 0.940 40.086 39.000 0.243 0.000 1.287 101 F HN 0.437 nan 8.300 nan 0.000 0.446 102 S N 2.999 118.756 115.700 0.096 0.000 2.499 102 S HA 0.325 4.795 4.470 0.001 0.000 0.275 102 S C 0.863 175.500 174.600 0.061 0.000 1.257 102 S CA -0.638 57.552 58.200 -0.016 0.000 1.050 102 S CB 0.444 63.683 63.200 0.066 0.000 0.937 102 S HN 0.815 nan 8.310 nan 0.000 0.490 103 L N 4.526 125.690 121.223 -0.099 0.000 2.353 103 L HA -0.037 4.304 4.340 0.001 0.000 0.220 103 L C 1.555 178.461 176.870 0.061 0.000 1.133 103 L CA 0.680 55.535 54.840 0.026 0.000 0.798 103 L CB -0.391 41.645 42.059 -0.037 0.000 0.922 103 L HN 0.779 nan 8.230 nan 0.000 0.445 104 V N -5.532 114.415 119.914 0.054 0.000 3.043 104 V HA 0.268 4.389 4.120 0.001 0.000 0.357 104 V C 0.461 176.602 176.094 0.079 0.000 1.372 104 V CA -0.246 62.085 62.300 0.052 0.000 1.214 104 V CB 0.395 32.236 31.823 0.029 0.000 1.224 104 V HN 0.170 nan 8.190 nan 0.000 0.507 105 S N 1.279 117.056 115.700 0.128 0.000 2.389 105 S HA 0.542 5.013 4.470 0.001 0.000 0.201 105 S C -1.764 172.952 174.600 0.194 0.000 1.422 105 S CA -0.813 57.476 58.200 0.149 0.000 1.216 105 S CB 1.612 64.910 63.200 0.163 0.000 1.130 105 S HN 0.280 nan 8.310 nan 0.000 0.465 106 P HA -0.101 nan 4.420 nan 0.000 0.217 106 P C 1.376 178.791 177.300 0.191 0.000 1.148 106 P CA 1.301 64.499 63.100 0.164 0.000 0.828 106 P CB 0.159 31.922 31.700 0.105 0.000 0.783 107 A N 0.046 122.957 122.820 0.152 0.000 1.898 107 A HA -0.161 4.159 4.320 0.001 0.000 0.216 107 A C 2.415 180.098 177.584 0.166 0.000 1.181 107 A CA 2.106 54.221 52.037 0.129 0.000 0.620 107 A CB -1.536 17.526 19.000 0.105 0.000 0.819 107 A HN 0.344 nan 8.150 nan 0.000 0.442 108 S N -1.195 114.641 115.700 0.226 0.000 2.399 108 S HA -0.163 4.307 4.470 0.001 0.000 0.231 108 S C 1.809 176.611 174.600 0.336 0.000 1.022 108 S CA 1.416 59.797 58.200 0.302 0.000 0.983 108 S CB -0.650 62.748 63.200 0.330 0.000 0.803 108 S HN 0.491 nan 8.310 nan 0.000 0.480 109 F N 3.033 123.029 119.950 0.077 0.000 2.113 109 F HA 0.070 4.598 4.527 0.001 0.000 0.297 109 F C 2.422 178.115 175.800 -0.177 0.000 1.103 109 F CA 1.705 59.544 58.000 -0.268 0.000 1.248 109 F CB -0.761 38.011 39.000 -0.381 0.000 0.999 109 F HN 0.286 nan 8.300 nan 0.000 0.475 110 E N 0.623 120.775 120.200 -0.079 0.000 2.118 110 E HA -0.229 4.121 4.350 0.001 0.000 0.195 110 E C 1.838 178.362 176.600 -0.127 0.000 0.992 110 E CA 1.724 58.021 56.400 -0.172 0.000 0.804 110 E CB -0.618 29.051 29.700 -0.052 0.000 0.741 110 E HN 0.312 nan 8.360 nan 0.000 0.458 111 N N -0.153 118.544 118.700 -0.005 0.000 2.381 111 N HA -0.104 4.637 4.740 0.001 0.000 0.182 111 N C 1.666 177.232 175.510 0.094 0.000 1.025 111 N CA 0.968 54.033 53.050 0.024 0.000 0.888 111 N CB -0.080 38.474 38.487 0.112 0.000 0.965 111 N HN 0.100 nan 8.380 nan 0.000 0.438 112 V N 2.202 122.178 119.914 0.104 0.000 2.250 112 V HA -0.299 3.821 4.120 0.001 0.000 0.250 112 V C 2.441 178.561 176.094 0.044 0.000 1.060 112 V CA 2.306 64.678 62.300 0.120 0.000 1.030 112 V CB -0.436 31.319 31.823 -0.113 0.000 0.643 112 V HN 0.504 nan 8.190 nan 0.000 0.445 113 R N 0.729 121.169 120.500 -0.099 0.000 2.173 113 R HA 0.209 4.550 4.340 0.001 0.000 0.208 113 R C 2.131 178.434 176.300 0.005 0.000 1.035 113 R CA 1.146 57.228 56.100 -0.029 0.000 1.004 113 R CB -0.503 29.711 30.300 -0.144 0.000 0.917 113 R HN 0.367 nan 8.270 nan 0.000 0.462 114 A N 1.126 123.904 122.820 -0.069 0.000 1.970 114 A HA -0.027 4.293 4.320 0.001 0.000 0.216 114 A C 1.981 179.477 177.584 -0.146 0.000 1.170 114 A CA 1.309 53.291 52.037 -0.091 0.000 0.645 114 A CB -0.072 18.871 19.000 -0.095 0.000 0.816 114 A HN 0.384 nan 8.150 nan 0.000 0.447 115 K N -2.572 117.689 120.400 -0.231 0.000 2.418 115 K HA 0.082 4.402 4.320 0.001 0.000 0.208 115 K C 1.671 178.003 176.600 -0.447 0.000 1.261 115 K CA 0.086 56.105 56.287 -0.447 0.000 0.874 115 K CB -0.205 31.816 32.500 -0.800 0.000 1.451 115 K HN 0.424 nan 8.250 nan 0.000 0.466 116 W N 0.419 121.717 121.300 -0.002 0.000 2.407 116 W HA -0.122 4.538 4.660 0.001 0.000 0.305 116 W C 2.180 178.673 176.519 -0.042 0.000 1.196 116 W CA 0.860 58.197 57.345 -0.014 0.000 1.311 116 W CB -0.505 28.970 29.460 0.026 0.000 1.135 116 W HN 0.227 nan 8.180 nan 0.000 0.514 117 Y N 1.961 122.290 120.300 0.048 0.000 2.097 117 Y HA -0.167 4.384 4.550 0.001 0.000 0.282 117 Y C -0.821 174.983 175.900 -0.159 0.000 1.152 117 Y CA 1.400 59.463 58.100 -0.062 0.000 1.136 117 Y CB -2.030 36.387 38.460 -0.072 0.000 0.975 117 Y HN -0.192 nan 8.280 nan 0.000 0.498 118 P HA -0.163 nan 4.420 nan 0.000 0.217 118 P C 1.339 178.282 177.300 -0.595 0.000 1.150 118 P CA 2.364 65.056 63.100 -0.681 0.000 0.832 118 P CB -0.080 31.385 31.700 -0.391 0.000 0.787 119 E N -0.508 119.549 120.200 -0.237 0.000 2.072 119 E HA -0.123 4.227 4.350 0.001 0.000 0.191 119 E C 1.819 178.347 176.600 -0.119 0.000 0.985 119 E CA 0.881 57.254 56.400 -0.047 0.000 0.801 119 E CB -0.367 29.310 29.700 -0.039 0.000 0.750 119 E HN -0.086 nan 8.360 nan 0.000 0.452 120 V N 1.165 120.928 119.914 -0.251 0.000 2.358 120 V HA -0.209 3.911 4.120 0.001 0.000 0.246 120 V C 2.412 178.315 176.094 -0.317 0.000 1.047 120 V CA 1.597 63.610 62.300 -0.479 0.000 1.035 120 V CB -0.423 30.998 31.823 -0.670 0.000 0.658 120 V HN 0.241 nan 8.190 nan 0.000 0.452 121 R N -1.000 119.300 120.500 -0.334 0.000 2.189 121 R HA -0.055 4.285 4.340 0.001 0.000 0.218 121 R C 2.135 178.324 176.300 -0.186 0.000 1.074 121 R CA 0.778 56.706 56.100 -0.286 0.000 0.991 121 R CB -0.612 29.418 30.300 -0.451 0.000 0.883 121 R HN 0.620 nan 8.270 nan 0.000 0.457 122 H N -0.489 118.550 119.070 -0.050 0.000 2.357 122 H HA -0.060 4.496 4.556 0.001 0.000 0.301 122 H C 1.837 177.187 175.328 0.037 0.000 1.082 122 H CA 1.342 57.389 56.048 -0.002 0.000 1.342 122 H CB -0.117 29.664 29.762 0.031 0.000 1.389 122 H HN 0.303 nan 8.280 nan 0.000 0.511 123 H N -0.878 118.233 119.070 0.069 0.000 2.363 123 H HA 0.076 4.632 4.556 0.001 0.000 0.301 123 H C 0.544 175.908 175.328 0.060 0.000 1.074 123 H CA 0.863 56.950 56.048 0.064 0.000 1.354 123 H CB 0.290 30.103 29.762 0.084 0.000 1.397 123 H HN 0.142 nan 8.280 nan 0.000 0.516 124 C N 2.278 121.677 119.300 0.165 0.000 2.801 124 C HA 0.198 4.659 4.460 0.001 0.000 0.296 124 C C -1.482 173.555 174.990 0.079 0.000 1.054 124 C CA -1.261 57.848 59.018 0.152 0.000 1.442 124 C CB 1.883 29.791 27.740 0.280 0.000 1.860 124 C HN 0.362 nan 8.230 nan 0.000 0.459 125 P HA -0.081 nan 4.420 nan 0.000 0.221 125 P C 0.767 178.098 177.300 0.052 0.000 1.150 125 P CA 1.607 64.725 63.100 0.030 0.000 0.800 125 P CB 0.404 32.120 31.700 0.025 0.000 0.787 126 N N -1.622 117.123 118.700 0.075 0.000 2.227 126 N HA 0.033 4.773 4.740 0.001 0.000 0.196 126 N C 0.182 175.755 175.510 0.106 0.000 1.142 126 N CA 0.356 53.454 53.050 0.079 0.000 0.887 126 N CB -0.103 38.423 38.487 0.064 0.000 1.022 126 N HN 0.046 nan 8.380 nan 0.000 0.500 127 T N 4.513 119.158 114.554 0.153 0.000 2.867 127 T HA 0.106 4.457 4.350 0.001 0.000 0.297 127 T C -2.336 172.493 174.700 0.214 0.000 0.989 127 T CA -0.631 61.592 62.100 0.206 0.000 1.159 127 T CB 0.970 70.055 68.868 0.361 0.000 0.928 127 T HN 0.113 nan 8.240 nan 0.000 0.538 128 P HA 0.229 nan 4.420 nan 0.000 0.267 128 P C -0.537 176.883 177.300 0.200 0.000 1.200 128 P CA -0.071 63.116 63.100 0.144 0.000 0.772 128 P CB 0.491 32.249 31.700 0.096 0.000 0.855 129 I N 3.060 123.727 120.570 0.161 0.000 2.441 129 I HA 0.341 4.511 4.170 0.001 0.000 0.295 129 I C 0.176 176.360 176.117 0.111 0.000 0.994 129 I CA -0.937 60.465 61.300 0.169 0.000 1.144 129 I CB 1.519 39.603 38.000 0.142 0.000 1.314 129 I HN 0.064 nan 8.210 nan 0.000 0.445 130 I N 6.369 126.998 120.570 0.099 0.000 2.354 130 I HA 0.292 4.463 4.170 0.001 0.000 0.292 130 I C -0.361 175.806 176.117 0.084 0.000 0.989 130 I CA -0.727 60.608 61.300 0.057 0.000 1.188 130 I CB 1.475 39.466 38.000 -0.016 0.000 1.342 130 I HN 0.334 nan 8.210 nan 0.000 0.457 131 L N 8.373 129.678 121.223 0.137 0.000 2.276 131 L HA 0.475 4.815 4.340 0.001 0.000 0.286 131 L C -0.510 176.489 176.870 0.216 0.000 1.061 131 L CA -0.012 54.973 54.840 0.241 0.000 0.807 131 L CB 1.239 43.505 42.059 0.344 0.000 1.177 131 L HN 0.316 nan 8.230 nan 0.000 0.429 132 V N 4.914 124.911 119.914 0.138 0.000 2.443 132 V HA 0.554 4.674 4.120 0.001 0.000 0.293 132 V C 0.546 176.489 176.094 -0.251 0.000 1.021 132 V CA -0.559 61.692 62.300 -0.083 0.000 0.848 132 V CB 1.347 33.072 31.823 -0.162 0.000 0.998 132 V HN 0.904 nan 8.190 nan 0.000 0.424 133 G N 3.011 111.562 108.800 -0.416 0.000 2.338 133 G HA2 0.510 4.471 3.960 0.001 0.000 0.295 133 G HA3 0.510 4.471 3.960 0.001 0.000 0.295 133 G C 0.285 174.894 174.900 -0.485 0.000 1.132 133 G CA 0.068 44.654 45.100 -0.856 0.000 0.922 133 G HN 0.766 nan 8.290 nan 0.000 0.427 134 T N -0.370 113.912 114.554 -0.453 0.000 2.912 134 T HA 0.476 4.826 4.350 0.001 0.000 0.280 134 T C 0.440 175.046 174.700 -0.156 0.000 0.989 134 T CA -0.714 61.250 62.100 -0.228 0.000 0.995 134 T CB 1.162 69.936 68.868 -0.156 0.000 1.077 134 T HN 0.659 nan 8.240 nan 0.000 0.531 135 K N -0.110 120.239 120.400 -0.086 0.000 3.117 135 K HA -0.146 4.175 4.320 0.001 0.000 0.269 135 K C 0.680 177.242 176.600 -0.064 0.000 1.098 135 K CA 0.440 56.693 56.287 -0.057 0.000 0.785 135 K CB -1.732 30.749 32.500 -0.032 0.000 1.242 135 K HN 0.525 nan 8.250 nan 0.000 0.491 136 L N 2.092 123.270 121.223 -0.075 0.000 2.129 136 L HA -0.202 4.138 4.340 0.001 0.000 0.212 136 L C 2.215 179.056 176.870 -0.048 0.000 1.087 136 L CA 2.581 57.385 54.840 -0.060 0.000 0.757 136 L CB -0.336 41.685 42.059 -0.065 0.000 0.896 136 L HN 0.432 nan 8.230 nan 0.000 0.434 137 D N -0.916 119.449 120.400 -0.058 0.000 2.263 137 D HA -0.250 4.390 4.640 0.001 0.000 0.208 137 D C 1.860 178.132 176.300 -0.047 0.000 0.971 137 D CA 1.376 55.341 54.000 -0.058 0.000 0.867 137 D CB -0.318 40.432 40.800 -0.084 0.000 0.929 137 D HN 0.497 nan 8.370 nan 0.000 0.492 138 L N -0.218 120.981 121.223 -0.040 0.000 2.554 138 L HA 0.174 4.514 4.340 0.001 0.000 0.225 138 L C 2.755 179.615 176.870 -0.016 0.000 1.104 138 L CA -0.176 54.648 54.840 -0.027 0.000 0.866 138 L CB -0.188 41.859 42.059 -0.020 0.000 1.047 138 L HN -0.065 nan 8.230 nan 0.000 0.468 139 R N 0.817 121.307 120.500 -0.015 0.000 2.096 139 R HA -0.148 4.192 4.340 0.001 0.000 0.235 139 R C 0.867 177.165 176.300 -0.003 0.000 1.127 139 R CA 1.597 57.695 56.100 -0.004 0.000 0.968 139 R CB 0.091 30.392 30.300 0.003 0.000 0.861 139 R HN 0.316 nan 8.270 nan 0.000 0.440 140 D N 0.213 120.608 120.400 -0.008 0.000 2.368 140 D HA -0.017 4.623 4.640 0.001 0.000 0.218 140 D C -0.635 175.659 176.300 -0.011 0.000 1.112 140 D CA 0.064 54.059 54.000 -0.008 0.000 0.834 140 D CB 0.142 40.936 40.800 -0.011 0.000 0.953 140 D HN 0.254 nan 8.370 nan 0.000 0.505 141 D N 0.718 121.111 120.400 -0.012 0.000 2.351 141 D HA 0.022 4.662 4.640 0.001 0.000 0.251 141 D C 1.224 177.519 176.300 -0.007 0.000 1.137 141 D CA -0.208 53.784 54.000 -0.013 0.000 0.879 141 D CB 1.130 41.920 40.800 -0.016 0.000 1.181 141 D HN -0.401 nan 8.370 nan 0.000 0.448 142 K N 2.043 122.438 120.400 -0.007 0.000 2.057 142 K HA -0.041 4.280 4.320 0.001 0.000 0.206 142 K C 1.059 177.658 176.600 -0.001 0.000 1.050 142 K CA 1.135 57.419 56.287 -0.004 0.000 0.935 142 K CB 0.021 32.518 32.500 -0.004 0.000 0.715 142 K HN 0.513 nan 8.250 nan 0.000 0.439 143 D N -0.570 119.829 120.400 -0.002 0.000 2.249 143 D HA -0.034 4.606 4.640 0.001 0.000 0.205 143 D C 1.367 177.669 176.300 0.004 0.000 0.962 143 D CA 0.978 54.979 54.000 0.001 0.000 0.860 143 D CB 0.176 40.977 40.800 0.001 0.000 0.955 143 D HN 0.176 nan 8.370 nan 0.000 0.505 144 T N 1.466 116.022 114.554 0.003 0.000 2.812 144 T HA -0.028 4.323 4.350 0.001 0.000 0.264 144 T C 2.292 176.997 174.700 0.009 0.000 1.042 144 T CA 0.367 62.471 62.100 0.007 0.000 1.140 144 T CB -0.026 68.844 68.868 0.004 0.000 0.870 144 T HN 0.118 nan 8.240 nan 0.000 0.445 145 I N 1.236 121.810 120.570 0.006 0.000 2.151 145 I HA -0.215 3.955 4.170 0.001 0.000 0.243 145 I C 2.659 178.781 176.117 0.008 0.000 1.080 145 I CA 1.538 62.842 61.300 0.007 0.000 1.339 145 I CB -0.391 37.612 38.000 0.004 0.000 1.039 145 I HN 0.315 nan 8.210 nan 0.000 0.409 146 E N 0.522 120.726 120.200 0.007 0.000 2.106 146 E HA -0.225 4.126 4.350 0.001 0.000 0.192 146 E C 2.132 178.738 176.600 0.010 0.000 0.984 146 E CA 1.023 57.427 56.400 0.007 0.000 0.806 146 E CB -0.004 29.700 29.700 0.005 0.000 0.750 146 E HN 0.399 nan 8.360 nan 0.000 0.458 147 K N 0.409 120.815 120.400 0.011 0.000 2.167 147 K HA 0.010 4.331 4.320 0.001 0.000 0.203 147 K C 2.011 178.621 176.600 0.017 0.000 1.052 147 K CA 0.352 56.648 56.287 0.014 0.000 0.956 147 K CB 0.156 32.666 32.500 0.016 0.000 0.735 147 K HN 0.042 nan 8.250 nan 0.000 0.451 148 L N 0.592 121.826 121.223 0.018 0.000 2.093 148 L HA -0.150 4.191 4.340 0.001 0.000 0.208 148 L C 2.343 179.224 176.870 0.018 0.000 1.085 148 L CA 1.195 56.047 54.840 0.020 0.000 0.755 148 L CB -0.169 41.902 42.059 0.021 0.000 0.904 148 L HN 0.115 nan 8.230 nan 0.000 0.435 149 K N 0.077 120.486 120.400 0.014 0.000 2.217 149 K HA -0.133 4.188 4.320 0.001 0.000 0.202 149 K C 1.818 178.425 176.600 0.012 0.000 1.051 149 K CA 0.789 57.084 56.287 0.012 0.000 0.952 149 K CB 0.156 32.662 32.500 0.010 0.000 0.736 149 K HN 0.353 nan 8.250 nan 0.000 0.453 150 E N -0.124 120.084 120.200 0.013 0.000 2.209 150 E HA -0.149 4.202 4.350 0.001 0.000 0.196 150 E C 1.142 177.751 176.600 0.015 0.000 0.993 150 E CA 1.038 57.445 56.400 0.013 0.000 0.819 150 E CB 0.186 29.894 29.700 0.013 0.000 0.745 150 E HN -0.007 nan 8.360 nan 0.000 0.477 151 K N 0.363 120.774 120.400 0.017 0.000 2.397 151 K HA 0.113 4.433 4.320 0.001 0.000 0.202 151 K C -0.029 176.583 176.600 0.019 0.000 1.022 151 K CA -0.161 56.138 56.287 0.020 0.000 1.141 151 K CB 0.020 32.535 32.500 0.024 0.000 0.857 151 K HN 0.167 nan 8.250 nan 0.000 0.514 152 K N 0.412 120.822 120.400 0.017 0.000 3.035 152 K HA -0.192 4.129 4.320 0.001 0.000 0.262 152 K C -0.368 176.243 176.600 0.019 0.000 1.024 152 K CA 0.452 56.748 56.287 0.016 0.000 0.748 152 K CB -1.595 30.913 32.500 0.014 0.000 1.247 152 K HN 0.130 nan 8.250 nan 0.000 0.482 153 L N -0.611 120.624 121.223 0.020 0.000 2.313 153 L HA 0.586 4.926 4.340 0.001 0.000 0.268 153 L C 0.616 177.497 176.870 0.018 0.000 1.010 153 L CA -0.262 54.592 54.840 0.023 0.000 0.814 153 L CB 1.753 43.830 42.059 0.031 0.000 1.304 153 L HN 0.116 nan 8.230 nan 0.000 0.441 154 T N 1.074 115.637 114.554 0.015 0.000 2.900 154 T HA 0.679 5.030 4.350 0.001 0.000 0.303 154 T C -2.740 171.961 174.700 0.002 0.000 1.142 154 T CA -1.353 60.752 62.100 0.008 0.000 1.007 154 T CB 1.935 70.806 68.868 0.004 0.000 1.156 154 T HN 0.263 nan 8.240 nan 0.000 0.490 155 P HA 0.273 nan 4.420 nan 0.000 0.270 155 P C -0.397 176.879 177.300 -0.040 0.000 1.223 155 P CA -0.598 62.500 63.100 -0.004 0.000 0.785 155 P CB 0.256 31.959 31.700 0.004 0.000 0.923 156 I N 1.104 121.629 120.570 -0.074 0.000 2.533 156 I HA 0.073 4.243 4.170 0.001 0.000 0.284 156 I C 1.308 177.380 176.117 -0.074 0.000 1.109 156 I CA 0.142 61.321 61.300 -0.202 0.000 1.412 156 I CB -0.548 37.205 38.000 -0.411 0.000 1.396 156 I HN 0.394 nan 8.210 nan 0.000 0.543 157 T N 3.017 117.527 114.554 -0.072 0.000 2.874 157 T HA 0.195 4.545 4.350 0.001 0.000 0.281 157 T C 1.120 175.870 174.700 0.084 0.000 0.994 157 T CA -0.312 61.805 62.100 0.029 0.000 1.015 157 T CB 1.032 69.916 68.868 0.028 0.000 1.028 157 T HN 0.531 nan 8.240 nan 0.000 0.523 158 Y N 2.583 122.931 120.300 0.080 0.000 2.128 158 Y HA 0.034 4.585 4.550 0.001 0.000 0.284 158 Y C -0.968 174.991 175.900 0.099 0.000 1.154 158 Y CA 1.615 59.820 58.100 0.174 0.000 1.149 158 Y CB -1.524 37.023 38.460 0.146 0.000 0.976 158 Y HN 0.523 nan 8.280 nan 0.000 0.505 159 P HA -0.177 nan 4.420 nan 0.000 0.216 159 P C 1.131 178.356 177.300 -0.125 0.000 1.150 159 P CA 2.173 65.263 63.100 -0.015 0.000 0.837 159 P CB -0.098 31.640 31.700 0.063 0.000 0.786 160 Q N -0.919 118.815 119.800 -0.110 0.000 2.079 160 Q HA -0.068 4.272 4.340 0.001 0.000 0.200 160 Q C 2.424 178.333 176.000 -0.152 0.000 0.974 160 Q CA 1.620 57.362 55.803 -0.102 0.000 0.840 160 Q CB -1.030 27.631 28.738 -0.128 0.000 0.898 160 Q HN 0.266 nan 8.270 nan 0.000 0.430 161 G N 1.000 109.569 108.800 -0.385 0.000 2.418 161 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 161 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 161 G C 1.374 175.574 174.900 -1.167 0.000 1.158 161 G CA 0.606 45.223 45.100 -0.805 0.000 0.771 161 G HN 0.237 nan 8.290 nan 0.000 0.545 162 L N 1.343 121.981 121.223 -0.976 0.000 2.046 162 L HA 0.139 4.479 4.340 0.001 0.000 0.208 162 L C 3.077 179.754 176.870 -0.321 0.000 1.077 162 L CA 2.159 56.647 54.840 -0.586 0.000 0.747 162 L CB -0.645 41.175 42.059 -0.398 0.000 0.896 162 L HN 0.232 nan 8.230 nan 0.000 0.432 163 A N -0.906 121.767 122.820 -0.245 0.000 1.933 163 A HA -0.267 4.053 4.320 0.001 0.000 0.218 163 A C 2.323 179.797 177.584 -0.184 0.000 1.175 163 A CA 2.160 54.102 52.037 -0.158 0.000 0.628 163 A CB -0.697 18.241 19.000 -0.102 0.000 0.814 163 A HN 0.560 nan 8.150 nan 0.000 0.444 164 M N 0.156 119.627 119.600 -0.214 0.000 2.175 164 M HA 0.024 4.505 4.480 0.001 0.000 0.264 164 M C 2.092 178.233 176.300 -0.264 0.000 1.063 164 M CA 1.673 56.798 55.300 -0.290 0.000 1.119 164 M CB -0.516 31.833 32.600 -0.418 0.000 1.377 164 M HN 0.355 nan 8.290 nan 0.000 0.415 165 A N -0.038 122.642 122.820 -0.232 0.000 1.902 165 A HA -0.232 4.089 4.320 0.001 0.000 0.217 165 A C 2.245 179.742 177.584 -0.144 0.000 1.181 165 A CA 2.157 54.111 52.037 -0.140 0.000 0.623 165 A CB -0.832 18.136 19.000 -0.054 0.000 0.818 165 A HN 0.609 nan 8.150 nan 0.000 0.443 166 K N -0.451 119.864 120.400 -0.141 0.000 2.057 166 K HA -0.215 4.105 4.320 0.001 0.000 0.207 166 K C 2.000 178.504 176.600 -0.161 0.000 1.049 166 K CA 1.707 57.923 56.287 -0.118 0.000 0.931 166 K CB -0.126 32.318 32.500 -0.093 0.000 0.714 166 K HN 0.413 nan 8.250 nan 0.000 0.440 167 E N 1.000 121.079 120.200 -0.202 0.000 2.160 167 E HA -0.177 4.173 4.350 0.001 0.000 0.195 167 E C 1.571 177.926 176.600 -0.408 0.000 0.991 167 E CA 1.697 57.948 56.400 -0.247 0.000 0.810 167 E CB -0.140 29.413 29.700 -0.245 0.000 0.742 167 E HN 0.625 nan 8.360 nan 0.000 0.466 168 I N -4.759 115.504 120.570 -0.511 0.000 4.018 168 I HA 0.473 4.643 4.170 0.001 0.000 0.337 168 I C 1.249 177.039 176.117 -0.546 0.000 1.327 168 I CA 0.333 61.050 61.300 -0.973 0.000 1.100 168 I CB 0.382 37.860 38.000 -0.870 0.000 1.025 168 I HN 0.129 nan 8.210 nan 0.000 0.396 169 G N 1.920 110.557 108.800 -0.272 0.000 2.179 169 G HA2 -0.256 3.705 3.960 0.001 0.000 0.257 169 G HA3 -0.256 3.705 3.960 0.001 0.000 0.257 169 G C 0.455 175.328 174.900 -0.045 0.000 1.010 169 G CA 0.110 45.145 45.100 -0.108 0.000 0.736 169 G HN 0.977 nan 8.290 nan 0.000 0.513 170 A N -0.375 122.411 122.820 -0.055 0.000 2.511 170 A HA 0.582 4.903 4.320 0.001 0.000 0.242 170 A C 1.843 179.443 177.584 0.027 0.000 1.069 170 A CA 0.691 52.734 52.037 0.011 0.000 0.763 170 A CB 0.605 19.622 19.000 0.028 0.000 1.001 170 A HN 1.680 nan 8.150 nan 0.000 0.498 171 V N -0.646 119.295 119.914 0.045 0.000 2.809 171 V HA 0.185 4.305 4.120 0.001 0.000 0.256 171 V C 0.661 176.784 176.094 0.048 0.000 1.080 171 V CA 1.891 64.216 62.300 0.043 0.000 1.102 171 V CB -1.013 30.836 31.823 0.045 0.000 0.705 171 V HN 0.768 nan 8.190 nan 0.000 0.475 172 K N -0.987 119.449 120.400 0.060 0.000 2.551 172 K HA 0.520 4.841 4.320 0.001 0.000 0.269 172 K C -1.865 174.813 176.600 0.131 0.000 0.949 172 K CA -0.688 55.644 56.287 0.075 0.000 0.849 172 K CB 2.167 34.689 32.500 0.037 0.000 1.411 172 K HN 0.184 nan 8.250 nan 0.000 0.432 173 Y N 3.906 124.213 120.300 0.012 0.000 2.341 173 Y HA 0.693 5.243 4.550 0.001 0.000 0.338 173 Y C -1.756 174.168 175.900 0.040 0.000 0.965 173 Y CA -0.852 57.255 58.100 0.012 0.000 1.108 173 Y CB 0.870 39.302 38.460 -0.046 0.000 1.180 173 Y HN 0.477 nan 8.280 nan 0.000 0.458 174 L N 5.539 126.434 121.223 -0.547 0.000 2.409 174 L HA 0.557 4.898 4.340 0.001 0.000 0.262 174 L C -1.053 175.461 176.870 -0.595 0.000 0.992 174 L CA -0.885 53.672 54.840 -0.471 0.000 0.817 174 L CB 2.743 44.651 42.059 -0.251 0.000 1.350 174 L HN 0.581 nan 8.230 nan 0.000 0.411 175 E N 1.356 121.317 120.200 -0.399 0.000 2.212 175 E HA 0.655 5.005 4.350 0.001 0.000 0.268 175 E C -1.271 175.220 176.600 -0.181 0.000 0.902 175 E CA -0.676 55.555 56.400 -0.282 0.000 0.779 175 E CB 2.615 32.223 29.700 -0.154 0.000 1.172 175 E HN 0.676 nan 8.360 nan 0.000 0.409 176 C N -0.176 119.027 119.300 -0.161 0.000 3.288 176 C HA 0.773 5.234 4.460 0.001 0.000 0.318 176 C C -0.662 174.279 174.990 -0.081 0.000 1.356 176 C CA -0.892 58.062 59.018 -0.108 0.000 1.359 176 C CB 1.355 29.031 27.740 -0.106 0.000 1.688 176 C HN 0.611 nan 8.230 nan 0.000 0.467 177 S N 0.339 116.010 115.700 -0.048 0.000 2.552 177 S HA 0.647 5.118 4.470 0.001 0.000 0.314 177 S C 0.819 175.425 174.600 0.010 0.000 1.099 177 S CA 0.273 58.450 58.200 -0.037 0.000 1.070 177 S CB 1.364 64.528 63.200 -0.060 0.000 0.998 177 S HN 1.881 nan 8.310 nan 0.000 0.474 178 A N 4.724 127.583 122.820 0.066 0.000 1.969 178 A HA 0.029 4.349 4.320 0.001 0.000 0.218 178 A C 1.836 179.528 177.584 0.180 0.000 1.169 178 A CA 1.241 53.391 52.037 0.188 0.000 0.635 178 A CB -0.592 18.596 19.000 0.314 0.000 0.810 178 A HN 0.827 nan 8.150 nan 0.000 0.445 179 L N 0.288 121.433 121.223 -0.129 0.000 2.005 179 L HA -0.095 4.246 4.340 0.001 0.000 0.207 179 L C 2.610 179.334 176.870 -0.242 0.000 1.072 179 L CA 2.953 57.440 54.840 -0.589 0.000 0.744 179 L CB -0.791 40.814 42.059 -0.757 0.000 0.895 179 L HN 0.489 nan 8.230 nan 0.000 0.433 180 T N -4.426 110.043 114.554 -0.142 0.000 3.065 180 T HA 0.037 4.388 4.350 0.001 0.000 0.252 180 T C 1.026 175.710 174.700 -0.026 0.000 1.099 180 T CA 0.517 62.570 62.100 -0.078 0.000 1.063 180 T CB -0.086 68.739 68.868 -0.072 0.000 0.948 180 T HN 0.570 nan 8.240 nan 0.000 0.506 181 Q N -0.412 119.389 119.800 0.003 0.000 2.362 181 Q HA -0.209 4.132 4.340 0.001 0.000 0.220 181 Q C 0.397 176.411 176.000 0.023 0.000 0.713 181 Q CA 0.679 56.505 55.803 0.039 0.000 1.345 181 Q CB -1.532 27.238 28.738 0.054 0.000 1.570 181 Q HN 0.706 nan 8.270 nan 0.000 0.701 182 R N 0.535 121.032 120.500 -0.005 0.000 2.484 182 R HA 0.195 4.535 4.340 0.001 0.000 0.293 182 R C 1.328 177.616 176.300 -0.020 0.000 1.023 182 R CA 1.553 57.644 56.100 -0.015 0.000 1.037 182 R CB 0.001 30.282 30.300 -0.031 0.000 0.951 182 R HN 0.388 nan 8.270 nan 0.000 0.418 183 G N 3.475 112.263 108.800 -0.020 0.000 2.184 183 G HA2 -0.330 3.630 3.960 0.001 0.000 0.264 183 G HA3 -0.330 3.630 3.960 0.001 0.000 0.264 183 G C 0.448 175.329 174.900 -0.032 0.000 0.975 183 G CA 0.393 45.468 45.100 -0.040 0.000 0.642 183 G HN 0.582 nan 8.290 nan 0.000 0.536 184 L N 0.499 121.738 121.223 0.026 0.000 2.044 184 L HA 0.324 4.664 4.340 0.001 0.000 0.205 184 L C 2.621 179.580 176.870 0.148 0.000 1.075 184 L CA 2.943 57.837 54.840 0.089 0.000 0.747 184 L CB -0.585 41.575 42.059 0.168 0.000 0.903 184 L HN 0.321 nan 8.230 nan 0.000 0.435 185 K N -1.250 119.262 120.400 0.186 0.000 2.097 185 K HA -0.125 4.195 4.320 0.001 0.000 0.206 185 K C 1.842 178.511 176.600 0.115 0.000 1.049 185 K CA 1.832 58.271 56.287 0.254 0.000 0.933 185 K CB -0.338 32.293 32.500 0.219 0.000 0.717 185 K HN 0.365 nan 8.250 nan 0.000 0.442 186 T N 0.871 115.438 114.554 0.022 0.000 2.867 186 T HA -0.093 4.257 4.350 0.001 0.000 0.268 186 T C 1.937 176.565 174.700 -0.121 0.000 1.057 186 T CA 0.914 62.996 62.100 -0.030 0.000 1.136 186 T CB -0.144 68.699 68.868 -0.041 0.000 0.874 186 T HN -0.055 nan 8.240 nan 0.000 0.466 187 V N 0.960 120.729 119.914 -0.243 0.000 2.282 187 V HA -0.194 3.927 4.120 0.001 0.000 0.249 187 V C 2.062 177.804 176.094 -0.587 0.000 1.057 187 V CA 1.868 63.871 62.300 -0.496 0.000 1.032 187 V CB -0.689 30.666 31.823 -0.780 0.000 0.645 187 V HN 0.458 nan 8.190 nan 0.000 0.447 188 F N -0.236 119.544 119.950 -0.283 0.000 2.270 188 F HA -0.010 4.518 4.527 0.001 0.000 0.295 188 F C 2.259 177.991 175.800 -0.112 0.000 1.087 188 F CA 1.016 58.841 58.000 -0.291 0.000 1.365 188 F CB -0.653 37.925 39.000 -0.703 0.000 1.056 188 F HN 0.144 nan 8.300 nan 0.000 0.506 189 D N 0.409 120.851 120.400 0.071 0.000 2.123 189 D HA -0.151 4.490 4.640 0.001 0.000 0.196 189 D C 2.096 178.408 176.300 0.020 0.000 0.992 189 D CA 1.256 55.294 54.000 0.063 0.000 0.833 189 D CB -0.213 40.621 40.800 0.057 0.000 0.954 189 D HN 0.235 nan 8.370 nan 0.000 0.455 190 E N 0.338 120.521 120.200 -0.029 0.000 2.158 190 E HA 0.003 4.354 4.350 0.001 0.000 0.191 190 E C 2.090 178.675 176.600 -0.024 0.000 0.982 190 E CA 0.535 56.917 56.400 -0.029 0.000 0.823 190 E CB -0.187 29.484 29.700 -0.049 0.000 0.766 190 E HN 0.189 nan 8.360 nan 0.000 0.468 191 A N 1.344 124.133 122.820 -0.051 0.000 1.908 191 A HA -0.162 4.159 4.320 0.001 0.000 0.218 191 A C 2.310 179.908 177.584 0.023 0.000 1.181 191 A CA 1.155 53.178 52.037 -0.022 0.000 0.627 191 A CB -0.651 18.328 19.000 -0.036 0.000 0.818 191 A HN 0.170 nan 8.150 nan 0.000 0.445 192 I N -1.162 119.433 120.570 0.042 0.000 2.252 192 I HA -0.241 3.929 4.170 0.001 0.000 0.245 192 I C 2.751 178.891 176.117 0.039 0.000 1.102 192 I CA 1.326 62.657 61.300 0.052 0.000 1.385 192 I CB -0.282 37.760 38.000 0.070 0.000 1.064 192 I HN 0.265 nan 8.210 nan 0.000 0.414 193 R N 0.607 121.126 120.500 0.032 0.000 2.115 193 R HA -0.081 4.260 4.340 0.001 0.000 0.230 193 R C 2.404 178.720 176.300 0.027 0.000 1.111 193 R CA 1.231 57.347 56.100 0.028 0.000 0.976 193 R CB -0.377 29.937 30.300 0.023 0.000 0.870 193 R HN 0.351 nan 8.270 nan 0.000 0.445 194 A N 0.406 123.242 122.820 0.027 0.000 1.972 194 A HA -0.103 4.218 4.320 0.001 0.000 0.219 194 A C 2.177 179.782 177.584 0.035 0.000 1.169 194 A CA 1.325 53.381 52.037 0.031 0.000 0.635 194 A CB -0.170 18.851 19.000 0.034 0.000 0.810 194 A HN 0.123 nan 8.150 nan 0.000 0.446 195 V N -0.517 119.416 119.914 0.033 0.000 2.426 195 V HA -0.076 4.044 4.120 0.001 0.000 0.242 195 V C 2.405 178.517 176.094 0.030 0.000 1.036 195 V CA 1.309 63.628 62.300 0.032 0.000 1.044 195 V CB -0.612 31.229 31.823 0.030 0.000 0.688 195 V HN 0.524 nan 8.190 nan 0.000 0.462 196 L N -0.740 120.501 121.223 0.030 0.000 2.156 196 L HA -0.055 4.285 4.340 0.001 0.000 0.208 196 L C 0.883 177.768 176.870 0.025 0.000 1.095 196 L CA 0.777 55.634 54.840 0.027 0.000 0.770 196 L CB -0.197 41.879 42.059 0.028 0.000 0.914 196 L HN 0.350 nan 8.230 nan 0.000 0.439 197 C N 0.969 120.285 119.300 0.026 0.000 3.003 197 C HA 0.355 4.816 4.460 0.001 0.000 0.241 197 C C -1.834 173.172 174.990 0.026 0.000 1.224 197 C CA -1.580 57.452 59.018 0.024 0.000 1.560 197 C CB -0.236 27.518 27.740 0.023 0.000 1.768 197 C HN 0.160 nan 8.230 nan 0.000 0.440 198 P HA 0.258 nan 4.420 nan 0.000 0.272 198 P C -2.181 175.134 177.300 0.026 0.000 1.230 198 P CA -0.567 62.550 63.100 0.029 0.000 0.788 198 P CB -0.027 31.691 31.700 0.030 0.000 0.949 199 P HA 0.248 nan 4.420 nan 0.000 0.271 199 P C -2.322 174.991 177.300 0.022 0.000 1.233 199 P CA -0.908 62.206 63.100 0.024 0.000 0.789 199 P CB -1.229 30.486 31.700 0.025 0.000 0.951 200 P HA 0.289 nan 4.420 nan 0.000 0.269 200 P C -0.741 176.569 177.300 0.018 0.000 1.215 200 P CA 0.513 63.623 63.100 0.017 0.000 0.780 200 P CB 0.001 31.710 31.700 0.015 0.000 0.898 201 V N 0.000 119.924 119.914 0.017 0.000 2.409 201 V HA 0.000 4.120 4.120 0.001 0.000 0.244 201 V CA 0.000 62.310 62.300 0.017 0.000 1.235 201 V CB 0.000 31.833 31.823 0.017 0.000 1.184 201 V HN 0.000 nan 8.190 nan 0.000 0.556