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 3eaa_1_B DATA FIRST_RESID 2 DATA SEQUENCE AFDTYIKLDK VDGESTDDKH KKWIEVLGFA WGAGNECTXE SGTQGLNTGK DATA SEQUENCE AXXSVLRVTK WXDCASVKLA SAAVQGQNFP TLELEICTQA GDKFAFCIYK DATA SEQUENCE FTHVAVSSYQ CSGATGGSDR PQETIDFAYK EVTWEYVPQD QNGKAGGKIG DATA SEQUENCE PEGWSLITNK KK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.600 177.584 0.027 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 F N 0.589 120.588 119.950 0.083 0.000 2.943 3 F HA -0.125 4.402 4.527 0.000 0.000 0.258 3 F C -0.063 175.770 175.800 0.055 0.000 0.995 3 F CA 1.140 59.251 58.000 0.185 0.000 0.896 3 F CB -2.346 36.774 39.000 0.200 0.000 0.821 3 F HN 0.796 nan 8.300 nan 0.000 0.828 4 D N 1.839 122.223 120.400 -0.026 0.000 2.343 4 D HA 0.402 5.042 4.640 0.000 0.000 0.255 4 D C 0.419 176.471 176.300 -0.414 0.000 1.187 4 D CA 0.987 54.851 54.000 -0.226 0.000 0.875 4 D CB 1.413 42.077 40.800 -0.225 0.000 1.136 4 D HN 0.582 nan 8.370 nan 0.000 0.469 5 T N 2.802 117.073 114.554 -0.472 0.000 2.771 5 T HA 0.407 4.757 4.350 0.000 0.000 0.281 5 T C -0.394 173.976 174.700 -0.549 0.000 0.982 5 T CA -0.542 61.327 62.100 -0.384 0.000 0.978 5 T CB 0.495 69.306 68.868 -0.096 0.000 0.930 5 T HN 0.153 nan 8.240 nan 0.000 0.447 6 Y N 1.534 121.759 120.300 -0.125 0.000 2.562 6 Y HA 0.770 5.320 4.550 0.000 0.000 0.343 6 Y C -0.087 175.986 175.900 0.289 0.000 1.025 6 Y CA -1.473 56.647 58.100 0.032 0.000 1.082 6 Y CB 1.709 40.032 38.460 -0.228 0.000 1.264 6 Y HN 0.520 nan 8.280 nan 0.000 0.478 7 I N 1.953 122.870 120.570 0.578 0.000 2.644 7 I HA 0.365 4.535 4.170 0.000 0.000 0.291 7 I C -1.562 174.499 176.117 -0.094 0.000 1.180 7 I CA -0.825 60.628 61.300 0.255 0.000 1.040 7 I CB 1.887 39.896 38.000 0.015 0.000 1.255 7 I HN 0.675 nan 8.210 nan 0.000 0.422 8 K N 7.859 127.934 120.400 -0.542 0.000 2.292 8 K HA 0.690 5.010 4.320 0.000 0.000 0.257 8 K C -2.114 174.171 176.600 -0.526 0.000 0.940 8 K CA -0.572 55.177 56.287 -0.897 0.000 0.811 8 K CB 1.710 33.190 32.500 -1.700 0.000 1.120 8 K HN 0.614 nan 8.250 nan 0.000 0.428 9 L N 2.879 123.850 121.223 -0.421 0.000 2.362 9 L HA 0.319 4.659 4.340 0.000 0.000 0.271 9 L C -0.711 176.068 176.870 -0.151 0.000 1.002 9 L CA -1.061 53.595 54.840 -0.308 0.000 0.818 9 L CB 2.044 43.884 42.059 -0.364 0.000 1.298 9 L HN 0.713 nan 8.230 nan 0.000 0.420 10 D N 4.250 124.648 120.400 -0.004 0.000 2.382 10 D HA 0.029 4.669 4.640 0.000 0.000 0.259 10 D C 0.045 176.412 176.300 0.112 0.000 1.224 10 D CA 0.376 54.408 54.000 0.053 0.000 0.894 10 D CB 0.567 41.422 40.800 0.092 0.000 1.127 10 D HN 0.380 nan 8.370 nan 0.000 0.487 11 K N 0.533 120.955 120.400 0.036 0.000 3.244 11 K HA -0.142 4.178 4.320 0.000 0.000 0.270 11 K C -1.024 175.622 176.600 0.077 0.000 1.016 11 K CA 0.161 56.475 56.287 0.045 0.000 0.754 11 K CB -0.911 31.615 32.500 0.044 0.000 1.326 11 K HN 0.240 nan 8.250 nan 0.000 0.465 12 V N 1.606 121.542 119.914 0.038 0.000 2.670 12 V HA 0.044 4.164 4.120 0.000 0.000 0.258 12 V C -0.331 175.763 176.094 -0.001 0.000 0.906 12 V CA -0.881 61.444 62.300 0.043 0.000 0.887 12 V CB 1.144 32.997 31.823 0.050 0.000 1.059 12 V HN 0.212 nan 8.190 nan 0.000 0.484 13 D N 3.191 123.601 120.400 0.016 0.000 2.412 13 D HA 0.243 4.883 4.640 0.000 0.000 0.257 13 D C 0.840 177.168 176.300 0.048 0.000 1.217 13 D CA 0.819 54.833 54.000 0.023 0.000 0.897 13 D CB 2.152 42.975 40.800 0.038 0.000 1.132 13 D HN 0.545 nan 8.370 nan 0.000 0.493 14 G N 1.543 110.380 108.800 0.062 0.000 2.666 14 G HA2 0.108 4.068 3.960 0.000 0.000 0.207 14 G HA3 0.108 4.068 3.960 0.000 0.000 0.207 14 G C 0.481 175.457 174.900 0.126 0.000 1.481 14 G CA -0.217 44.946 45.100 0.105 0.000 1.071 14 G HN 0.487 nan 8.290 nan 0.000 0.572 15 E N -1.384 118.911 120.200 0.158 0.000 2.641 15 E HA 0.230 4.580 4.350 0.000 0.000 0.224 15 E C 0.970 177.670 176.600 0.167 0.000 0.951 15 E CA -0.232 56.255 56.400 0.146 0.000 1.102 15 E CB 0.663 30.445 29.700 0.137 0.000 1.091 15 E HN 0.345 nan 8.360 nan 0.000 0.507 16 S N -0.947 114.886 115.700 0.221 0.000 2.580 16 S HA 0.026 4.496 4.470 0.000 0.000 0.261 16 S C 0.864 175.560 174.600 0.159 0.000 1.366 16 S CA 0.814 59.153 58.200 0.232 0.000 0.996 16 S CB 0.745 64.137 63.200 0.321 0.000 0.902 16 S HN 0.232 nan 8.310 nan 0.000 0.566 17 T N 0.378 115.008 114.554 0.128 0.000 3.051 17 T HA 0.107 4.457 4.350 0.000 0.000 0.254 17 T C -0.112 174.612 174.700 0.040 0.000 0.916 17 T CA -0.074 62.075 62.100 0.082 0.000 0.894 17 T CB -0.211 68.706 68.868 0.081 0.000 1.251 17 T HN 0.860 nan 8.240 nan 0.000 0.517 18 D N 3.003 123.418 120.400 0.026 0.000 2.423 18 D HA -0.042 4.598 4.640 0.000 0.000 0.238 18 D C 0.169 176.424 176.300 -0.074 0.000 1.142 18 D CA -0.002 53.988 54.000 -0.017 0.000 0.884 18 D CB 0.954 41.745 40.800 -0.015 0.000 1.199 18 D HN -0.046 nan 8.370 nan 0.000 0.438 19 D N 2.597 122.962 120.400 -0.059 0.000 2.230 19 D HA -0.272 4.368 4.640 0.000 0.000 0.189 19 D C 1.953 178.155 176.300 -0.163 0.000 1.006 19 D CA 3.218 57.170 54.000 -0.080 0.000 0.853 19 D CB -0.511 40.255 40.800 -0.057 0.000 0.959 19 D HN 0.776 nan 8.370 nan 0.000 0.449 20 K N 1.041 121.296 120.400 -0.242 0.000 2.504 20 K HA -0.083 4.237 4.320 0.000 0.000 0.195 20 K C 1.041 177.053 176.600 -0.979 0.000 1.036 20 K CA 1.002 56.995 56.287 -0.489 0.000 0.984 20 K CB -0.563 31.653 32.500 -0.473 0.000 0.788 20 K HN 0.502 nan 8.250 nan 0.000 0.488 21 H N 0.462 119.135 119.070 -0.662 0.000 2.535 21 H HA 0.202 4.758 4.556 0.000 0.000 0.232 21 H C -1.016 174.120 175.328 -0.319 0.000 1.405 21 H CA -0.698 54.722 56.048 -1.046 0.000 1.224 21 H CB 0.232 28.987 29.762 -1.678 0.000 1.763 21 H HN 0.304 nan 8.280 nan 0.000 0.529 22 K N 1.358 121.769 120.400 0.018 0.000 2.416 22 K HA 0.033 4.353 4.320 0.000 0.000 0.283 22 K C 0.619 177.392 176.600 0.288 0.000 1.037 22 K CA -0.016 56.352 56.287 0.135 0.000 0.995 22 K CB 0.947 33.492 32.500 0.075 0.000 0.938 22 K HN 0.317 nan 8.250 nan 0.000 0.475 23 K N 0.389 120.925 120.400 0.227 0.000 3.426 23 K HA -0.207 4.113 4.320 0.000 0.000 0.315 23 K C -0.456 176.299 176.600 0.258 0.000 1.293 23 K CA 0.878 57.286 56.287 0.203 0.000 0.955 23 K CB -0.985 31.592 32.500 0.129 0.000 1.238 23 K HN 0.510 nan 8.250 nan 0.000 0.441 24 W N 0.755 122.097 121.300 0.069 0.000 2.042 24 W HA 0.222 4.882 4.660 0.000 0.000 0.358 24 W C 0.864 177.457 176.519 0.124 0.000 1.325 24 W CA -0.240 57.163 57.345 0.098 0.000 1.311 24 W CB 0.184 29.728 29.460 0.140 0.000 1.210 24 W HN -0.069 nan 8.180 nan 0.000 0.620 25 I N 1.859 122.628 120.570 0.332 0.000 2.325 25 I HA 0.037 4.207 4.170 0.000 0.000 0.291 25 I C 0.274 176.558 176.117 0.279 0.000 1.019 25 I CA -0.344 61.099 61.300 0.239 0.000 1.302 25 I CB 0.444 38.523 38.000 0.131 0.000 1.401 25 I HN 0.198 nan 8.210 nan 0.000 0.485 26 E N 5.128 125.464 120.200 0.227 0.000 2.324 26 E HA 0.326 4.676 4.350 0.000 0.000 0.271 26 E C -0.683 175.920 176.600 0.004 0.000 1.028 26 E CA -0.200 56.268 56.400 0.114 0.000 0.890 26 E CB 1.650 31.422 29.700 0.121 0.000 1.004 26 E HN 0.410 nan 8.360 nan 0.000 0.431 27 V N 4.979 124.841 119.914 -0.087 0.000 2.823 27 V HA 0.274 4.394 4.120 0.000 0.000 0.312 27 V C 0.201 176.206 176.094 -0.149 0.000 1.072 27 V CA -0.482 61.760 62.300 -0.097 0.000 0.937 27 V CB 1.504 33.318 31.823 -0.015 0.000 1.013 27 V HN 0.732 nan 8.190 nan 0.000 0.430 28 L N 4.671 125.781 121.223 -0.187 0.000 2.115 28 L HA 0.514 4.854 4.340 0.000 0.000 0.200 28 L C 1.326 178.138 176.870 -0.097 0.000 1.094 28 L CA 1.122 55.852 54.840 -0.184 0.000 0.769 28 L CB -0.560 41.321 42.059 -0.297 0.000 0.931 28 L HN 0.764 nan 8.230 nan 0.000 0.455 29 G N -1.677 107.061 108.800 -0.104 0.000 2.473 29 G HA2 0.450 4.411 3.960 0.000 0.000 0.321 29 G HA3 0.450 4.411 3.960 0.000 0.000 0.321 29 G C -0.427 174.470 174.900 -0.006 0.000 1.200 29 G CA -0.398 44.634 45.100 -0.114 0.000 0.963 29 G HN 0.219 nan 8.290 nan 0.000 0.483 30 F N 0.276 120.209 119.950 -0.027 0.000 2.537 30 F HA 0.692 5.219 4.527 0.000 0.000 0.275 30 F C 1.064 176.883 175.800 0.032 0.000 0.947 30 F CA 0.111 58.106 58.000 -0.007 0.000 1.238 30 F CB -0.443 38.544 39.000 -0.022 0.000 1.071 30 F HN 1.140 nan 8.300 nan 0.000 0.749 31 A N 0.853 123.524 122.820 -0.248 0.000 2.053 31 A HA 0.016 4.336 4.320 0.000 0.000 0.540 31 A C -0.780 176.982 177.584 0.296 0.000 0.375 31 A CA 0.921 52.948 52.037 -0.016 0.000 0.339 31 A CB -1.896 17.067 19.000 -0.062 0.000 3.142 31 A HN 1.202 nan 8.150 nan 0.000 0.431 32 W N 1.908 123.267 121.300 0.099 0.000 3.275 32 W HA 0.582 5.242 4.660 0.000 0.000 0.306 32 W C -0.078 176.490 176.519 0.082 0.000 1.259 32 W CA 0.404 57.814 57.345 0.110 0.000 1.194 32 W CB 0.944 30.457 29.460 0.087 0.000 1.375 32 W HN 1.829 nan 8.180 nan 0.000 0.564 33 G N 1.568 109.637 108.800 -1.219 0.000 2.720 33 G HA2 0.888 4.848 3.960 0.000 0.000 0.295 33 G HA3 0.888 4.848 3.960 0.000 0.000 0.295 33 G C -2.047 172.100 174.900 -1.254 0.000 1.437 33 G CA -0.114 44.325 45.100 -1.101 0.000 0.886 33 G HN 1.305 nan 8.290 nan 0.000 0.509 34 A N -0.908 121.393 122.820 -0.865 0.000 2.593 34 A HA 1.121 5.441 4.320 0.000 0.000 0.290 34 A C -0.091 177.305 177.584 -0.314 0.000 1.126 34 A CA -0.085 51.651 52.037 -0.501 0.000 0.695 34 A CB 1.787 20.553 19.000 -0.391 0.000 1.290 34 A HN 2.595 nan 8.150 nan 0.000 0.414 35 G N -0.190 108.473 108.800 -0.229 0.000 2.358 35 G HA2 0.524 4.484 3.960 0.000 0.000 0.301 35 G HA3 0.524 4.484 3.960 0.000 0.000 0.301 35 G C -1.201 173.608 174.900 -0.151 0.000 1.539 35 G CA -0.184 44.810 45.100 -0.176 0.000 0.893 35 G HN 1.609 nan 8.290 nan 0.000 0.636 36 N N -1.294 117.332 118.700 -0.124 0.000 2.604 36 N HA 0.545 5.285 4.740 0.000 0.000 0.297 36 N C 0.156 175.625 175.510 -0.067 0.000 1.266 36 N CA -0.488 52.502 53.050 -0.099 0.000 0.961 36 N CB 0.940 39.371 38.487 -0.093 0.000 1.166 36 N HN 0.705 nan 8.380 nan 0.000 0.601 37 E N -1.350 118.822 120.200 -0.046 0.000 2.464 37 E HA 0.215 4.565 4.350 0.000 0.000 0.260 37 E C -0.869 175.716 176.600 -0.025 0.000 1.318 37 E CA -0.755 55.625 56.400 -0.033 0.000 1.571 37 E CB -0.247 29.440 29.700 -0.023 0.000 1.525 37 E HN 0.406 nan 8.360 nan 0.000 0.449 38 C N 2.517 121.799 119.300 -0.029 0.000 2.349 38 C HA 0.248 4.708 4.460 0.000 0.000 0.348 38 C C 0.693 175.670 174.990 -0.020 0.000 1.223 38 C CA -0.118 58.887 59.018 -0.022 0.000 1.746 38 C CB -0.887 26.839 27.740 -0.024 0.000 2.360 38 C HN 0.660 nan 8.230 nan 0.000 0.533 42 S N -0.691 115.006 115.700 -0.003 0.000 3.706 42 S HA 0.319 4.789 4.470 0.000 0.000 0.363 42 S C 1.658 176.257 174.600 -0.002 0.000 0.999 42 S CA 2.082 60.280 58.200 -0.003 0.000 1.143 42 S CB -2.110 61.088 63.200 -0.004 0.000 0.902 42 S HN 2.251 nan 8.310 nan 0.000 0.476 43 G N -1.966 106.833 108.800 -0.001 0.000 4.251 43 G HA2 0.676 4.636 3.960 0.000 0.000 0.147 43 G HA3 0.676 4.636 3.960 0.000 0.000 0.147 43 G C 0.361 175.262 174.900 0.001 0.000 1.014 43 G CA 1.268 46.368 45.100 -0.000 0.000 0.831 43 G HN 1.808 nan 8.290 nan 0.000 0.539 44 T N 0.145 114.700 114.554 0.001 0.000 2.867 44 T HA 0.613 4.963 4.350 0.000 0.000 0.282 44 T C 0.865 175.566 174.700 0.003 0.000 1.000 44 T CA -0.326 61.775 62.100 0.002 0.000 1.042 44 T CB 1.453 70.323 68.868 0.003 0.000 0.973 44 T HN -0.037 nan 8.240 nan 0.000 0.465 45 Q N 1.963 121.765 119.800 0.004 0.000 2.033 45 Q HA 0.046 4.387 4.340 0.000 0.000 0.196 45 Q C 1.277 177.280 176.000 0.005 0.000 0.970 45 Q CA 1.463 57.269 55.803 0.004 0.000 0.828 45 Q CB -0.524 28.217 28.738 0.005 0.000 0.895 45 Q HN 0.892 nan 8.270 nan 0.000 0.440 46 G N 0.207 109.012 108.800 0.007 0.000 2.653 46 G HA2 0.220 4.180 3.960 0.000 0.000 0.265 46 G HA3 0.220 4.180 3.960 0.000 0.000 0.265 46 G C 0.892 175.796 174.900 0.007 0.000 1.237 46 G CA -0.500 44.605 45.100 0.008 0.000 0.946 46 G HN 0.305 nan 8.290 nan 0.000 0.522 47 L N 0.444 121.671 121.223 0.008 0.000 2.034 47 L HA 0.114 4.454 4.340 0.000 0.000 0.203 47 L C 1.890 178.763 176.870 0.004 0.000 1.074 47 L CA 1.464 56.307 54.840 0.005 0.000 0.748 47 L CB -0.857 41.205 42.059 0.005 0.000 0.905 47 L HN 0.959 nan 8.230 nan 0.000 0.439 48 N N -0.859 117.846 118.700 0.008 0.000 2.846 48 N HA -0.190 4.550 4.740 0.000 0.000 0.262 48 N C 0.727 176.240 175.510 0.005 0.000 1.137 48 N CA 0.725 53.780 53.050 0.009 0.000 0.666 48 N CB -2.555 35.935 38.487 0.006 0.000 0.945 48 N HN 0.278 nan 8.380 nan 0.000 0.567 49 T N -0.814 113.745 114.554 0.008 0.000 2.951 49 T HA 0.377 4.727 4.350 0.000 0.000 0.268 49 T C 2.104 176.804 174.700 0.001 0.000 1.073 49 T CA 2.780 64.881 62.100 0.001 0.000 1.134 49 T CB -0.818 68.053 68.868 0.005 0.000 0.884 49 T HN 2.512 nan 8.240 nan 0.000 0.479 50 G N 1.537 110.346 108.800 0.014 0.000 2.591 50 G HA2 -0.260 3.700 3.960 0.000 0.000 0.298 50 G HA3 -0.260 3.700 3.960 0.000 0.000 0.298 50 G C -0.153 174.764 174.900 0.028 0.000 1.195 50 G CA 0.414 45.526 45.100 0.019 0.000 0.989 50 G HN 0.662 nan 8.290 nan 0.000 0.551 51 K N 1.080 121.492 120.400 0.021 0.000 2.185 51 K HA 0.772 5.092 4.320 0.000 0.000 0.240 51 K C 0.586 177.187 176.600 0.001 0.000 0.983 51 K CA 0.184 56.493 56.287 0.038 0.000 0.873 51 K CB 1.437 33.959 32.500 0.037 0.000 1.118 51 K HN 1.107 nan 8.250 nan 0.000 0.441 56 V N 1.457 121.495 119.914 0.207 0.000 3.287 56 V HA 0.295 4.415 4.120 0.000 0.000 0.306 56 V C 0.575 176.895 176.094 0.377 0.000 1.103 56 V CA -0.236 62.274 62.300 0.351 0.000 1.159 56 V CB 0.589 32.521 31.823 0.181 0.000 1.036 56 V HN 0.875 nan 8.190 nan 0.000 0.487 57 L N 3.886 125.318 121.223 0.349 0.000 2.289 57 L HA 0.476 4.816 4.340 0.000 0.000 0.285 57 L C 0.165 177.147 176.870 0.186 0.000 1.049 57 L CA 0.134 55.123 54.840 0.249 0.000 0.804 57 L CB 0.854 42.882 42.059 -0.052 0.000 1.195 57 L HN 0.525 nan 8.230 nan 0.000 0.428 58 R N 4.741 125.336 120.500 0.158 0.000 2.239 58 R HA 0.487 4.827 4.340 0.000 0.000 0.332 58 R C -1.162 175.187 176.300 0.082 0.000 0.988 58 R CA -0.733 55.414 56.100 0.079 0.000 0.859 58 R CB 1.504 31.820 30.300 0.027 0.000 1.148 58 R HN 0.473 nan 8.270 nan 0.000 0.482 59 V N 2.713 122.681 119.914 0.090 0.000 2.567 59 V HA 0.311 4.431 4.120 0.000 0.000 0.289 59 V C 0.260 176.345 176.094 -0.015 0.000 1.049 59 V CA -0.080 62.276 62.300 0.093 0.000 0.969 59 V CB 2.071 34.029 31.823 0.225 0.000 0.995 59 V HN 0.703 nan 8.190 nan 0.000 0.471 60 T N 5.471 119.992 114.554 -0.054 0.000 2.841 60 T HA 0.781 5.132 4.350 0.000 0.000 0.283 60 T C -0.760 173.819 174.700 -0.202 0.000 1.000 60 T CA -0.855 61.159 62.100 -0.144 0.000 0.977 60 T CB 1.684 70.443 68.868 -0.182 0.000 0.979 60 T HN 0.827 nan 8.240 nan 0.000 0.446 61 K N 0.372 120.621 120.400 -0.251 0.000 2.658 61 K HA 0.523 4.843 4.320 0.000 0.000 0.293 61 K C -1.560 174.890 176.600 -0.250 0.000 1.026 61 K CA -1.098 55.002 56.287 -0.310 0.000 0.871 61 K CB 0.720 33.159 32.500 -0.101 0.000 1.524 61 K HN 0.516 nan 8.250 nan 0.000 0.400 65 C N -0.360 118.998 119.300 0.098 0.000 2.562 65 C HA 0.749 5.209 4.460 0.000 0.000 0.266 65 C C 2.146 177.181 174.990 0.075 0.000 1.382 65 C CA 0.595 59.659 59.018 0.077 0.000 1.742 65 C CB -1.411 26.372 27.740 0.072 0.000 1.812 65 C HN 0.622 nan 8.230 nan 0.000 0.559 66 A N 1.468 124.342 122.820 0.090 0.000 2.095 66 A HA 0.166 4.486 4.320 0.000 0.000 0.212 66 A C 2.197 179.834 177.584 0.087 0.000 1.162 66 A CA 1.135 53.223 52.037 0.085 0.000 0.753 66 A CB -0.643 18.412 19.000 0.090 0.000 0.840 66 A HN 0.510 nan 8.150 nan 0.000 0.468 67 S N 0.384 116.149 115.700 0.108 0.000 2.401 67 S HA -0.258 4.212 4.470 0.000 0.000 0.236 67 S C 1.860 176.456 174.600 -0.008 0.000 1.058 67 S CA 1.954 60.224 58.200 0.117 0.000 1.151 67 S CB -0.914 62.370 63.200 0.140 0.000 1.049 67 S HN 0.361 nan 8.310 nan 0.000 0.432 68 V N 2.825 122.734 119.914 -0.008 0.000 2.324 68 V HA -0.241 3.879 4.120 0.000 0.000 0.250 68 V C 2.424 178.486 176.094 -0.053 0.000 1.060 68 V CA 1.812 64.081 62.300 -0.051 0.000 1.042 68 V CB -0.667 31.147 31.823 -0.014 0.000 0.650 68 V HN 0.456 nan 8.190 nan 0.000 0.450 69 K N -0.135 120.268 120.400 0.004 0.000 2.097 69 K HA -0.052 4.268 4.320 0.000 0.000 0.205 69 K C 2.101 178.730 176.600 0.049 0.000 1.050 69 K CA 1.176 57.490 56.287 0.045 0.000 0.938 69 K CB -0.426 32.128 32.500 0.089 0.000 0.718 69 K HN 0.405 nan 8.250 nan 0.000 0.442 70 L N 0.851 122.086 121.223 0.019 0.000 2.056 70 L HA -0.125 4.215 4.340 0.000 0.000 0.207 70 L C 2.718 179.498 176.870 -0.150 0.000 1.078 70 L CA 1.119 55.970 54.840 0.019 0.000 0.749 70 L CB -0.738 41.392 42.059 0.119 0.000 0.901 70 L HN 0.111 nan 8.230 nan 0.000 0.433 71 A N -0.167 122.410 122.820 -0.405 0.000 1.877 71 A HA -0.200 4.120 4.320 0.000 0.000 0.216 71 A C 2.521 179.960 177.584 -0.241 0.000 1.186 71 A CA 2.231 53.901 52.037 -0.612 0.000 0.620 71 A CB -0.704 17.931 19.000 -0.609 0.000 0.822 71 A HN 0.392 nan 8.150 nan 0.000 0.443 72 S N 0.161 115.785 115.700 -0.127 0.000 2.368 72 S HA -0.007 4.463 4.470 0.000 0.000 0.224 72 S C 2.311 176.911 174.600 0.000 0.000 1.029 72 S CA 1.112 59.282 58.200 -0.049 0.000 0.988 72 S CB -0.588 62.599 63.200 -0.021 0.000 0.838 72 S HN 0.820 nan 8.310 nan 0.000 0.462 73 A N 2.256 125.108 122.820 0.054 0.000 1.892 73 A HA -0.060 4.260 4.320 0.000 0.000 0.218 73 A C 2.378 180.018 177.584 0.092 0.000 1.188 73 A CA 2.022 54.144 52.037 0.142 0.000 0.631 73 A CB -1.446 17.739 19.000 0.309 0.000 0.822 73 A HN 0.539 nan 8.150 nan 0.000 0.447 74 A N -0.149 122.698 122.820 0.046 0.000 1.859 74 A HA -0.187 4.133 4.320 0.000 0.000 0.218 74 A C 2.287 179.890 177.584 0.031 0.000 1.242 74 A CA 3.345 55.405 52.037 0.038 0.000 0.661 74 A CB -1.596 17.424 19.000 0.032 0.000 0.842 74 A HN 1.311 nan 8.150 nan 0.000 0.455 75 V N -2.482 117.438 119.914 0.009 0.000 3.078 75 V HA -0.123 3.997 4.120 0.000 0.000 0.265 75 V C 1.940 178.040 176.094 0.010 0.000 1.122 75 V CA 2.337 64.642 62.300 0.008 0.000 1.141 75 V CB -0.863 30.957 31.823 -0.005 0.000 0.735 75 V HN 0.654 nan 8.190 nan 0.000 0.498 76 Q N 0.859 120.668 119.800 0.015 0.000 2.384 76 Q HA 0.323 4.663 4.340 0.000 0.000 0.207 76 Q C 1.590 177.599 176.000 0.015 0.000 0.904 76 Q CA 0.613 56.421 55.803 0.009 0.000 0.933 76 Q CB 0.256 28.996 28.738 0.002 0.000 1.077 76 Q HN 0.838 nan 8.270 nan 0.000 0.522 77 G N 2.020 110.842 108.800 0.036 0.000 2.305 77 G HA2 -0.364 3.596 3.960 0.000 0.000 0.287 77 G HA3 -0.364 3.596 3.960 0.000 0.000 0.287 77 G C -0.256 174.672 174.900 0.046 0.000 1.036 77 G CA 0.686 45.815 45.100 0.049 0.000 0.887 77 G HN 0.476 nan 8.290 nan 0.000 0.505 78 Q N -0.336 119.493 119.800 0.048 0.000 2.297 78 Q HA 0.269 4.609 4.340 0.000 0.000 0.267 78 Q C -0.047 175.896 176.000 -0.095 0.000 1.006 78 Q CA -0.408 55.353 55.803 -0.069 0.000 0.896 78 Q CB 0.236 28.894 28.738 -0.133 0.000 1.186 78 Q HN 0.382 nan 8.270 nan 0.000 0.392 79 N N 3.715 122.311 118.700 -0.175 0.000 2.422 79 N HA 0.283 5.023 4.740 0.000 0.000 0.264 79 N C -1.495 173.855 175.510 -0.267 0.000 1.063 79 N CA 0.081 53.089 53.050 -0.070 0.000 0.959 79 N CB 0.503 38.997 38.487 0.012 0.000 1.087 79 N HN 0.329 nan 8.380 nan 0.000 0.483 80 F N 2.190 122.186 119.950 0.077 0.000 2.458 80 F HA 0.427 4.954 4.527 0.000 0.000 0.330 80 F C -1.235 174.572 175.800 0.011 0.000 1.082 80 F CA -2.105 55.917 58.000 0.036 0.000 0.995 80 F CB 1.490 40.505 39.000 0.026 0.000 1.170 80 F HN 0.395 nan 8.300 nan 0.000 0.478 81 P HA 0.058 nan 4.420 nan 0.000 0.221 81 P C -0.386 176.883 177.300 -0.052 0.000 1.155 81 P CA 0.982 64.059 63.100 -0.039 0.000 0.812 81 P CB 0.452 32.126 31.700 -0.043 0.000 0.801 82 T N -0.049 114.522 114.554 0.029 0.000 3.295 82 T HA 0.437 4.787 4.350 0.000 0.000 0.331 82 T C -1.674 172.999 174.700 -0.044 0.000 1.142 82 T CA -0.407 61.688 62.100 -0.009 0.000 1.078 82 T CB 1.217 70.060 68.868 -0.042 0.000 1.150 82 T HN -0.229 nan 8.240 nan 0.000 0.465 83 L N 3.227 124.432 121.223 -0.030 0.000 2.325 83 L HA 0.644 4.984 4.340 0.000 0.000 0.281 83 L C -0.644 176.239 176.870 0.021 0.000 1.004 83 L CA -0.203 54.557 54.840 -0.134 0.000 0.823 83 L CB 1.331 43.190 42.059 -0.333 0.000 1.236 83 L HN 0.586 nan 8.230 nan 0.000 0.415 84 E N 5.273 125.429 120.200 -0.073 0.000 2.113 84 E HA 0.392 4.742 4.350 0.000 0.000 0.273 84 E C -1.152 175.517 176.600 0.115 0.000 0.924 84 E CA -0.436 55.985 56.400 0.035 0.000 0.764 84 E CB 2.065 31.792 29.700 0.044 0.000 1.104 84 E HN 0.542 nan 8.360 nan 0.000 0.406 85 L N 2.869 124.188 121.223 0.159 0.000 2.325 85 L HA 0.441 4.781 4.340 0.000 0.000 0.279 85 L C -0.652 176.293 176.870 0.125 0.000 1.054 85 L CA -0.213 54.707 54.840 0.133 0.000 0.804 85 L CB 1.063 43.147 42.059 0.042 0.000 1.200 85 L HN 0.564 nan 8.230 nan 0.000 0.436 86 E N 3.902 124.164 120.200 0.104 0.000 2.294 86 E HA 0.374 4.725 4.350 0.000 0.000 0.272 86 E C -1.678 174.848 176.600 -0.124 0.000 0.896 86 E CA -0.594 55.817 56.400 0.017 0.000 0.802 86 E CB 1.454 31.246 29.700 0.152 0.000 1.267 86 E HN 0.418 nan 8.360 nan 0.000 0.406 87 I N 3.557 123.933 120.570 -0.323 0.000 2.354 87 I HA 0.390 4.560 4.170 0.000 0.000 0.292 87 I C -0.625 175.153 176.117 -0.565 0.000 0.989 87 I CA -0.457 60.580 61.300 -0.439 0.000 1.188 87 I CB 1.241 38.912 38.000 -0.548 0.000 1.342 87 I HN 0.454 nan 8.210 nan 0.000 0.457 88 C N 3.253 122.445 119.300 -0.180 0.000 2.455 88 C HA 0.641 5.101 4.460 0.000 0.000 0.320 88 C C 0.631 175.708 174.990 0.145 0.000 1.226 88 C CA -0.838 58.166 59.018 -0.023 0.000 1.569 88 C CB 1.236 29.012 27.740 0.059 0.000 2.200 88 C HN 0.887 nan 8.230 nan 0.000 0.491 89 T N 0.100 114.691 114.554 0.062 0.000 2.928 89 T HA 0.377 4.727 4.350 0.000 0.000 0.305 89 T C 1.000 175.677 174.700 -0.039 0.000 1.035 89 T CA 0.670 62.728 62.100 -0.069 0.000 1.145 89 T CB 0.961 69.606 68.868 -0.371 0.000 0.963 89 T HN 0.933 nan 8.240 nan 0.000 0.545 90 Q N 2.528 122.312 119.800 -0.026 0.000 2.046 90 Q HA 0.278 4.618 4.340 0.000 0.000 0.200 90 Q C 1.727 177.723 176.000 -0.006 0.000 0.975 90 Q CA 1.532 57.331 55.803 -0.005 0.000 0.836 90 Q CB -0.916 nan 28.738 nan 0.000 0.896 90 Q HN 1.238 nan 8.270 nan 0.000 0.428 91 A N -1.800 121.005 122.820 -0.024 0.000 2.829 91 A HA 0.700 5.020 4.320 0.000 0.000 0.248 91 A C 1.930 179.526 177.584 0.019 0.000 1.654 91 A CA 0.769 52.805 52.037 -0.002 0.000 0.860 91 A CB -0.301 nan 19.000 nan 0.000 1.696 91 A HN 1.791 nan 8.150 nan 0.000 0.576 92 G N -1.685 107.148 108.800 0.054 0.000 2.677 92 G HA2 -0.135 3.825 3.960 0.000 0.000 0.321 92 G HA3 -0.135 3.825 3.960 0.000 0.000 0.321 92 G C 0.574 175.569 174.900 0.157 0.000 1.181 92 G CA 1.543 46.719 45.100 0.128 0.000 0.965 92 G HN 2.060 nan 8.290 nan 0.000 0.548 93 D N 0.081 120.647 120.400 0.276 0.000 2.673 93 D HA 0.693 5.333 4.640 0.000 0.000 0.278 93 D C 1.201 177.646 176.300 0.241 0.000 1.393 93 D CA 1.512 55.664 54.000 0.254 0.000 0.805 93 D CB -0.844 nan 40.800 nan 0.000 1.110 93 D HN 2.269 nan 8.370 nan 0.000 0.476 94 K N -0.228 120.246 120.400 0.123 0.000 2.960 94 K HA -0.076 4.244 4.320 0.000 0.000 0.259 94 K C 0.438 177.090 176.600 0.087 0.000 1.025 94 K CA 1.437 57.760 56.287 0.061 0.000 0.756 94 K CB -3.264 29.278 32.500 0.070 0.000 1.221 94 K HN 1.640 nan 8.250 nan 0.000 0.483 95 F N -2.165 117.827 119.950 0.069 0.000 2.370 95 F HA 0.727 5.254 4.527 0.000 0.000 0.319 95 F C 0.817 176.671 175.800 0.091 0.000 1.129 95 F CA -1.386 56.645 58.000 0.052 0.000 1.109 95 F CB 1.292 40.304 39.000 0.021 0.000 1.262 95 F HN 0.251 nan 8.300 nan 0.000 0.534 96 A N 2.656 125.569 122.820 0.155 0.000 2.343 96 A HA 0.394 4.715 4.320 0.000 0.000 0.305 96 A C -0.036 177.542 177.584 -0.010 0.000 1.308 96 A CA -0.707 51.300 52.037 -0.050 0.000 0.949 96 A CB -1.111 17.867 19.000 -0.036 0.000 1.148 96 A HN 0.866 nan 8.150 nan 0.000 0.545 97 F N 0.765 120.625 119.950 -0.150 0.000 2.797 97 F HA 0.416 4.943 4.527 0.000 0.000 0.302 97 F C 0.408 176.103 175.800 -0.175 0.000 1.130 97 F CA -0.930 56.964 58.000 -0.176 0.000 1.387 97 F CB -0.434 38.393 39.000 -0.288 0.000 1.107 97 F HN 0.432 nan 8.300 nan 0.000 0.577 98 C N 1.983 120.997 119.300 -0.476 0.000 2.817 98 C HA 0.664 5.124 4.460 0.000 0.000 0.385 98 C C -1.206 173.638 174.990 -0.243 0.000 1.050 98 C CA -0.990 57.867 59.018 -0.269 0.000 1.245 98 C CB -0.187 27.398 27.740 -0.258 0.000 1.706 98 C HN 0.306 nan 8.230 nan 0.000 0.488 99 I N 6.731 127.193 120.570 -0.180 0.000 2.420 99 I HA 0.408 4.579 4.170 0.000 0.000 0.282 99 I C -0.481 175.505 176.117 -0.219 0.000 1.019 99 I CA -0.137 61.080 61.300 -0.137 0.000 1.130 99 I CB 0.648 38.595 38.000 -0.088 0.000 1.262 99 I HN 0.551 nan 8.210 nan 0.000 0.454 100 Y N 4.917 125.091 120.300 -0.211 0.000 2.352 100 Y HA 0.630 5.180 4.550 0.000 0.000 0.326 100 Y C 0.185 175.862 175.900 -0.373 0.000 1.166 100 Y CA -0.295 57.591 58.100 -0.358 0.000 1.182 100 Y CB 1.564 39.761 38.460 -0.438 0.000 1.216 100 Y HN 0.356 nan 8.280 nan 0.000 0.474 101 K N 3.940 124.096 120.400 -0.408 0.000 2.601 101 K HA 0.362 4.682 4.320 0.000 0.000 0.249 101 K C -1.892 174.415 176.600 -0.488 0.000 0.966 101 K CA -0.444 55.648 56.287 -0.324 0.000 0.827 101 K CB 1.337 33.714 32.500 -0.205 0.000 1.178 101 K HN 0.362 nan 8.250 nan 0.000 0.437 102 F N 0.542 120.434 119.950 -0.097 0.000 2.458 102 F HA 0.507 5.034 4.527 0.000 0.000 0.330 102 F C 0.476 176.265 175.800 -0.017 0.000 1.082 102 F CA -0.676 57.285 58.000 -0.065 0.000 0.995 102 F CB 2.140 41.023 39.000 -0.196 0.000 1.170 102 F HN 0.199 nan 8.300 nan 0.000 0.478 103 T N 1.538 116.244 114.554 0.252 0.000 2.881 103 T HA 0.353 4.703 4.350 0.000 0.000 0.290 103 T C -1.053 173.771 174.700 0.206 0.000 1.000 103 T CA -0.719 61.437 62.100 0.093 0.000 0.978 103 T CB 0.833 69.723 68.868 0.036 0.000 0.997 103 T HN 0.700 nan 8.240 nan 0.000 0.443 104 H N -0.046 119.137 119.070 0.189 0.000 2.982 104 H HA -0.106 4.450 4.556 0.000 0.000 0.336 104 H C -0.440 175.036 175.328 0.247 0.000 1.302 104 H CA -0.034 56.127 56.048 0.188 0.000 1.204 104 H CB -2.065 27.788 29.762 0.151 0.000 1.502 104 H HN 0.419 nan 8.280 nan 0.000 0.446 105 V N -0.510 119.602 119.914 0.330 0.000 2.617 105 V HA 0.853 4.973 4.120 0.000 0.000 0.298 105 V C 0.871 177.211 176.094 0.410 0.000 1.048 105 V CA -0.095 62.408 62.300 0.337 0.000 0.964 105 V CB 2.099 34.030 31.823 0.180 0.000 1.004 105 V HN 0.682 nan 8.190 nan 0.000 0.466 106 A N 2.558 125.606 122.820 0.380 0.000 2.515 106 A HA 0.821 5.141 4.320 0.000 0.000 0.296 106 A C -0.964 176.808 177.584 0.314 0.000 1.094 106 A CA -0.635 51.625 52.037 0.372 0.000 0.718 106 A CB 1.923 21.071 19.000 0.247 0.000 1.307 106 A HN 0.648 nan 8.150 nan 0.000 0.408 107 V N 2.531 122.587 119.914 0.237 0.000 2.368 107 V HA 0.245 4.365 4.120 0.000 0.000 0.266 107 V C 1.273 177.378 176.094 0.020 0.000 1.045 107 V CA 0.716 63.020 62.300 0.007 0.000 0.899 107 V CB 0.580 32.385 31.823 -0.030 0.000 1.006 107 V HN 1.100 nan 8.190 nan 0.000 0.470 108 S N 2.607 118.296 115.700 -0.019 0.000 2.478 108 S HA 0.123 4.593 4.470 0.000 0.000 0.222 108 S C 0.720 175.316 174.600 -0.007 0.000 1.008 108 S CA 0.305 58.513 58.200 0.012 0.000 0.928 108 S CB 0.175 63.391 63.200 0.028 0.000 0.781 108 S HN 0.962 nan 8.310 nan 0.000 0.518 109 S N -0.366 115.306 115.700 -0.047 0.000 2.537 109 S HA 0.610 5.080 4.470 0.000 0.000 0.271 109 S C -1.536 173.052 174.600 -0.019 0.000 1.148 109 S CA -0.906 57.283 58.200 -0.019 0.000 0.868 109 S CB 1.224 64.404 63.200 -0.033 0.000 1.115 109 S HN 0.452 nan 8.310 nan 0.000 0.461 110 Y N 2.041 122.283 120.300 -0.095 0.000 2.406 110 Y HA 0.671 5.221 4.550 0.000 0.000 0.340 110 Y C -1.027 174.839 175.900 -0.057 0.000 0.975 110 Y CA -0.409 57.634 58.100 -0.095 0.000 1.056 110 Y CB 1.644 40.060 38.460 -0.072 0.000 1.210 110 Y HN 0.802 nan 8.280 nan 0.000 0.448 111 Q N 4.915 124.329 119.800 -0.643 0.000 2.413 111 Q HA 0.535 4.875 4.340 0.000 0.000 0.276 111 Q C -1.453 174.172 176.000 -0.624 0.000 1.099 111 Q CA -0.620 54.930 55.803 -0.422 0.000 0.814 111 Q CB 2.721 31.325 28.738 -0.224 0.000 1.379 111 Q HN 0.878 nan 8.270 nan 0.000 0.436 112 C N 1.060 120.211 119.300 -0.248 0.000 2.898 112 C HA 0.885 5.345 4.460 0.000 0.000 0.304 112 C C -0.998 173.974 174.990 -0.031 0.000 1.237 112 C CA -0.089 58.858 59.018 -0.119 0.000 1.529 112 C CB 1.524 29.325 27.740 0.102 0.000 2.021 112 C HN 0.968 nan 8.230 nan 0.000 0.474 113 S N 2.325 118.026 115.700 0.002 0.000 2.580 113 S HA 0.717 5.188 4.470 0.000 0.000 0.281 113 S C -0.971 173.656 174.600 0.045 0.000 1.129 113 S CA 0.033 58.245 58.200 0.019 0.000 0.862 113 S CB 0.790 63.990 63.200 0.001 0.000 1.090 113 S HN 1.830 nan 8.310 nan 0.000 0.451 114 G N 0.606 109.430 108.800 0.040 0.000 2.702 114 G HA2 0.696 4.657 3.960 0.000 0.000 0.295 114 G HA3 0.696 4.657 3.960 0.000 0.000 0.295 114 G C 0.824 175.742 174.900 0.030 0.000 1.446 114 G CA -0.243 44.882 45.100 0.041 0.000 0.983 114 G HN 1.431 nan 8.290 nan 0.000 0.520 115 A N 1.946 124.787 122.820 0.035 0.000 1.958 115 A HA 0.278 4.599 4.320 0.000 0.000 0.221 115 A C 2.141 179.731 177.584 0.011 0.000 1.178 115 A CA 3.739 55.791 52.037 0.025 0.000 0.642 115 A CB -0.756 nan 19.000 nan 0.000 0.816 115 A HN 2.498 nan 8.150 nan 0.000 0.453 116 T N -4.612 109.944 114.554 0.003 0.000 11.046 116 T HA 0.203 4.553 4.350 0.000 0.000 0.358 116 T C 1.744 176.439 174.700 -0.009 0.000 1.833 116 T CA 1.315 63.414 62.100 -0.001 0.000 3.056 116 T CB -1.607 nan 68.868 nan 0.000 2.102 116 T HN 2.193 nan 8.240 nan 0.000 0.412 117 G N 0.420 109.214 108.800 -0.011 0.000 3.919 117 G HA2 0.724 4.684 3.960 0.000 0.000 0.284 117 G HA3 0.724 4.684 3.960 0.000 0.000 0.284 117 G C 0.448 175.338 174.900 -0.017 0.000 2.841 117 G CA 1.467 46.557 45.100 -0.016 0.000 0.605 117 G HN 1.907 nan 8.290 nan 0.000 0.337 118 G N 0.761 109.546 108.800 -0.025 0.000 3.326 118 G HA2 0.514 4.475 3.960 0.000 0.000 0.138 118 G HA3 0.514 4.475 3.960 0.000 0.000 0.138 118 G C 0.607 175.482 174.900 -0.041 0.000 1.172 118 G CA 0.731 45.817 45.100 -0.023 0.000 1.485 118 G HN 1.476 nan 8.290 nan 0.000 0.725 119 S N 1.311 116.989 115.700 -0.038 0.000 2.563 119 S HA 0.372 4.842 4.470 0.000 0.000 0.284 119 S C -0.382 174.124 174.600 -0.157 0.000 1.331 119 S CA 0.002 58.157 58.200 -0.075 0.000 1.047 119 S CB 1.446 64.633 63.200 -0.021 0.000 0.859 119 S HN 0.415 nan 8.310 nan 0.000 0.514 120 D N 1.399 121.648 120.400 -0.252 0.000 2.312 120 D HA 0.483 5.123 4.640 0.000 0.000 0.248 120 D C 0.575 176.538 176.300 -0.562 0.000 1.086 120 D CA 1.008 54.821 54.000 -0.313 0.000 0.948 120 D CB 1.019 41.657 40.800 -0.270 0.000 1.162 120 D HN 1.117 nan 8.370 nan 0.000 0.446 121 R N 0.892 121.140 120.500 -0.420 0.000 1.383 121 R HA -0.091 4.249 4.340 0.000 0.000 0.410 121 R C -2.714 173.445 176.300 -0.235 0.000 1.316 121 R CA 0.070 55.910 56.100 -0.433 0.000 1.123 121 R CB -3.085 nan 30.300 nan 0.000 3.323 121 R HN 0.446 nan 8.270 nan 0.000 0.492 122 P HA 0.241 nan 4.420 nan 0.000 0.271 122 P C -0.351 177.159 177.300 0.350 0.000 1.238 122 P CA -0.156 63.022 63.100 0.130 0.000 0.794 122 P CB 0.554 32.316 31.700 0.102 0.000 0.959 123 Q N 0.414 120.384 119.800 0.283 0.000 2.323 123 Q HA 0.311 4.652 4.340 0.000 0.000 0.271 123 Q C -1.111 174.916 176.000 0.045 0.000 1.048 123 Q CA -0.649 55.308 55.803 0.258 0.000 0.792 123 Q CB 1.462 30.335 28.738 0.225 0.000 1.280 123 Q HN 0.474 nan 8.270 nan 0.000 0.441 124 E N 1.609 121.791 120.200 -0.030 0.000 2.244 124 E HA 0.627 4.977 4.350 0.000 0.000 0.266 124 E C -1.187 175.285 176.600 -0.214 0.000 0.914 124 E CA -0.955 55.332 56.400 -0.189 0.000 0.794 124 E CB 2.128 31.681 29.700 -0.245 0.000 1.210 124 E HN 0.361 nan 8.360 nan 0.000 0.414 125 T N 2.347 116.729 114.554 -0.287 0.000 2.809 125 T HA 0.478 4.829 4.350 0.000 0.000 0.284 125 T C -0.646 173.897 174.700 -0.262 0.000 0.992 125 T CA -0.545 61.423 62.100 -0.220 0.000 0.957 125 T CB 0.318 69.084 68.868 -0.170 0.000 0.942 125 T HN 0.329 nan 8.240 nan 0.000 0.439 126 I N 2.731 123.171 120.570 -0.218 0.000 2.433 126 I HA 0.411 4.582 4.170 0.000 0.000 0.292 126 I C -0.480 175.434 176.117 -0.339 0.000 1.001 126 I CA -0.656 60.452 61.300 -0.319 0.000 1.119 126 I CB 1.730 39.475 38.000 -0.425 0.000 1.289 126 I HN 0.413 nan 8.210 nan 0.000 0.438 127 D N 5.735 125.930 120.400 -0.342 0.000 2.280 127 D HA 0.395 5.035 4.640 0.000 0.000 0.236 127 D C -0.982 175.134 176.300 -0.307 0.000 1.082 127 D CA 0.069 53.941 54.000 -0.213 0.000 0.834 127 D CB 0.899 41.647 40.800 -0.085 0.000 1.100 127 D HN 0.176 nan 8.370 nan 0.000 0.486 128 F N 1.633 121.576 119.950 -0.012 0.000 2.332 128 F HA 0.498 5.025 4.527 0.000 0.000 0.368 128 F C 0.815 176.686 175.800 0.118 0.000 1.110 128 F CA -0.905 57.079 58.000 -0.027 0.000 1.087 128 F CB 1.120 39.994 39.000 -0.210 0.000 1.235 128 F HN 0.255 nan 8.300 nan 0.000 0.470 129 A N 4.172 127.181 122.820 0.314 0.000 2.322 129 A HA 0.704 5.024 4.320 0.000 0.000 0.269 129 A C -1.107 176.744 177.584 0.446 0.000 1.094 129 A CA -0.180 52.054 52.037 0.327 0.000 0.807 129 A CB 0.362 19.464 19.000 0.170 0.000 1.047 129 A HN 0.768 nan 8.150 nan 0.000 0.487 130 Y N -1.568 118.855 120.300 0.206 0.000 2.840 130 Y HA 0.710 5.260 4.550 0.000 0.000 0.324 130 Y C 0.152 176.215 175.900 0.272 0.000 1.378 130 Y CA -1.155 57.101 58.100 0.259 0.000 1.077 130 Y CB 0.737 39.396 38.460 0.332 0.000 1.361 130 Y HN 0.385 nan 8.280 nan 0.000 0.459 131 K N -0.132 120.515 120.400 0.411 0.000 2.403 131 K HA 0.357 4.678 4.320 0.000 0.000 0.199 131 K C -0.663 176.143 176.600 0.342 0.000 1.199 131 K CA 0.569 57.017 56.287 0.268 0.000 0.924 131 K CB 0.800 33.446 32.500 0.243 0.000 1.137 131 K HN 0.901 nan 8.250 nan 0.000 0.510 132 E N -0.185 120.305 120.200 0.483 0.000 2.429 132 E HA 0.534 4.884 4.350 0.000 0.000 0.276 132 E C -1.575 175.258 176.600 0.387 0.000 0.953 132 E CA -0.840 55.792 56.400 0.387 0.000 0.787 132 E CB 3.017 32.849 29.700 0.221 0.000 1.307 132 E HN -0.193 nan 8.360 nan 0.000 0.458 133 V N 0.174 120.186 119.914 0.163 0.000 3.278 133 V HA 0.533 4.653 4.120 0.000 0.000 0.288 133 V C -1.893 173.970 176.094 -0.385 0.000 1.514 133 V CA -0.232 61.987 62.300 -0.135 0.000 1.051 133 V CB 2.636 34.432 31.823 -0.045 0.000 1.163 133 V HN 0.777 nan 8.190 nan 0.000 0.458 134 T N 2.836 117.058 114.554 -0.552 0.000 2.933 134 T HA 0.433 4.783 4.350 0.000 0.000 0.305 134 T C -0.185 174.106 174.700 -0.682 0.000 1.092 134 T CA -0.065 61.587 62.100 -0.746 0.000 1.008 134 T CB 1.560 70.142 68.868 -0.476 0.000 1.102 134 T HN 0.793 nan 8.240 nan 0.000 0.469 135 W N 1.163 122.174 121.300 -0.482 0.000 2.558 135 W HA 0.291 4.951 4.660 0.000 0.000 0.317 135 W C 0.261 176.430 176.519 -0.585 0.000 1.139 135 W CA -0.507 56.368 57.345 -0.784 0.000 1.408 135 W CB -0.233 28.958 29.460 -0.449 0.000 1.184 135 W HN 0.608 nan 8.180 nan 0.000 0.481 136 E N 0.110 120.269 120.200 -0.068 0.000 7.289 136 E HA -0.284 4.066 4.350 0.000 0.000 0.402 136 E C -1.352 175.276 176.600 0.047 0.000 0.630 136 E CA 0.486 56.865 56.400 -0.035 0.000 0.967 136 E CB -1.254 28.379 29.700 -0.111 0.000 0.933 136 E HN 0.364 nan 8.360 nan 0.000 0.285 137 Y N 1.963 122.264 120.300 0.000 0.000 2.545 137 Y HA 0.620 5.170 4.550 0.000 0.000 0.348 137 Y C -1.126 174.835 175.900 0.102 0.000 1.002 137 Y CA -0.797 57.337 58.100 0.056 0.000 1.039 137 Y CB 1.735 40.245 38.460 0.083 0.000 1.271 137 Y HN 0.202 nan 8.280 nan 0.000 0.467 138 V N 7.063 126.582 119.914 -0.659 0.000 2.524 138 V HA 0.404 4.524 4.120 0.000 0.000 0.297 138 V C -2.271 173.499 176.094 -0.540 0.000 1.035 138 V CA -1.802 60.281 62.300 -0.362 0.000 0.867 138 V CB 1.718 33.528 31.823 -0.021 0.000 1.004 138 V HN 0.698 nan 8.190 nan 0.000 0.426 139 P HA 0.136 nan 4.420 nan 0.000 0.272 139 P C -1.044 176.313 177.300 0.094 0.000 1.254 139 P CA -0.224 62.901 63.100 0.042 0.000 0.795 139 P CB 1.017 32.808 31.700 0.151 0.000 1.022 140 Q N -0.614 119.261 119.800 0.124 0.000 2.285 140 Q HA 0.423 4.763 4.340 0.000 0.000 0.269 140 Q C -0.828 175.222 176.000 0.083 0.000 1.030 140 Q CA -0.449 55.454 55.803 0.166 0.000 0.788 140 Q CB 1.234 30.114 28.738 0.235 0.000 1.266 140 Q HN 0.540 nan 8.270 nan 0.000 0.438 141 D N 2.032 122.461 120.400 0.048 0.000 2.417 141 D HA 0.246 4.886 4.640 0.000 0.000 0.250 141 D C 1.110 177.431 176.300 0.034 0.000 1.166 141 D CA 0.495 54.512 54.000 0.027 0.000 0.881 141 D CB 0.781 41.582 40.800 0.002 0.000 1.164 141 D HN 0.797 nan 8.370 nan 0.000 0.467 142 Q N 0.482 120.298 119.800 0.027 0.000 2.325 142 Q HA -0.229 4.111 4.340 0.000 0.000 0.211 142 Q C 2.105 178.116 176.000 0.019 0.000 0.988 142 Q CA 2.399 58.215 55.803 0.021 0.000 0.887 142 Q CB -1.686 nan 28.738 nan 0.000 0.915 142 Q HN 1.267 nan 8.270 nan 0.000 0.440 143 N N -0.495 118.216 118.700 0.017 0.000 2.485 143 N HA 0.382 5.122 4.740 0.000 0.000 0.199 143 N C 1.876 177.398 175.510 0.020 0.000 1.236 143 N CA 1.178 54.236 53.050 0.013 0.000 0.852 143 N CB -0.558 nan 38.487 nan 0.000 1.018 143 N HN 1.488 nan 8.380 nan 0.000 0.457 144 G N -2.055 106.765 108.800 0.033 0.000 2.812 144 G HA2 0.020 3.980 3.960 0.000 0.000 0.219 144 G HA3 0.020 3.980 3.960 0.000 0.000 0.219 144 G C 0.931 175.880 174.900 0.083 0.000 1.275 144 G CA 1.086 46.218 45.100 0.054 0.000 0.769 144 G HN 1.345 nan 8.290 nan 0.000 0.527 145 K N 0.846 121.267 120.400 0.034 0.000 2.156 145 K HA 0.845 5.165 4.320 0.000 0.000 0.242 145 K C 0.969 177.525 176.600 -0.075 0.000 1.033 145 K CA 1.295 57.571 56.287 -0.019 0.000 0.878 145 K CB -0.279 nan 32.500 nan 0.000 1.057 145 K HN 2.092 nan 8.250 nan 0.000 0.505 146 A N -0.764 121.870 122.820 -0.310 0.000 2.240 146 A HA 0.766 5.086 4.320 0.000 0.000 0.292 146 A C 0.878 178.327 177.584 -0.224 0.000 1.121 146 A CA 0.249 52.001 52.037 -0.476 0.000 0.851 146 A CB 0.515 18.853 19.000 -1.103 0.000 1.167 146 A HN 1.448 nan 8.150 nan 0.000 0.503 147 G N -1.914 106.783 108.800 -0.173 0.000 3.176 147 G HA2 0.558 4.518 3.960 0.000 0.000 0.272 147 G HA3 0.558 4.518 3.960 0.000 0.000 0.272 147 G C 0.178 175.029 174.900 -0.081 0.000 1.349 147 G CA -0.212 44.837 45.100 -0.085 0.000 0.953 147 G HN 1.249 nan 8.290 nan 0.000 0.559 148 G N -0.599 108.181 108.800 -0.034 0.000 2.491 148 G HA2 0.403 4.363 3.960 0.000 0.000 0.238 148 G HA3 0.403 4.363 3.960 0.000 0.000 0.238 148 G C 0.076 174.974 174.900 -0.004 0.000 1.277 148 G CA -0.204 44.883 45.100 -0.021 0.000 0.851 148 G HN 0.568 nan 8.290 nan 0.000 0.573 149 K N 0.940 121.336 120.400 -0.008 0.000 2.218 149 K HA 0.223 4.543 4.320 0.000 0.000 0.276 149 K C -0.129 176.504 176.600 0.055 0.000 1.022 149 K CA -0.766 55.529 56.287 0.013 0.000 0.946 149 K CB 0.467 32.962 32.500 -0.008 0.000 1.000 149 K HN 0.123 nan 8.250 nan 0.000 0.468 150 I N 4.152 124.789 120.570 0.112 0.000 2.291 150 I HA 0.102 4.272 4.170 0.000 0.000 0.292 150 I C 0.888 177.068 176.117 0.105 0.000 1.064 150 I CA -0.411 60.974 61.300 0.142 0.000 1.269 150 I CB -0.181 37.967 38.000 0.247 0.000 1.418 150 I HN 0.831 nan 8.210 nan 0.000 0.485 151 G N 10.145 118.985 108.800 0.066 0.000 2.934 151 G HA2 -0.146 3.814 3.960 0.000 0.000 0.327 151 G HA3 -0.146 3.814 3.960 0.000 0.000 0.327 151 G C -2.067 172.847 174.900 0.022 0.000 0.225 151 G CA -0.597 44.525 45.100 0.037 0.000 1.220 151 G HN 0.492 nan 8.290 nan 0.000 0.267 152 P HA 0.047 nan 4.420 nan 0.000 0.256 152 P C 0.100 177.301 177.300 -0.164 0.000 1.189 152 P CA 0.829 63.867 63.100 -0.102 0.000 0.808 152 P CB 0.765 32.400 31.700 -0.109 0.000 0.793 153 E N 1.257 121.292 120.200 -0.276 0.000 2.370 153 E HA 0.815 5.165 4.350 0.000 0.000 0.259 153 E C 0.351 176.349 176.600 -1.004 0.000 0.947 153 E CA -0.907 55.264 56.400 -0.382 0.000 0.809 153 E CB 2.040 31.691 29.700 -0.081 0.000 1.300 153 E HN 0.506 nan 8.360 nan 0.000 0.419 154 G N -0.187 108.122 108.800 -0.819 0.000 2.393 154 G HA2 0.300 4.260 3.960 0.000 0.000 0.264 154 G HA3 0.300 4.260 3.960 0.000 0.000 0.264 154 G C -2.213 172.600 174.900 -0.144 0.000 1.221 154 G CA -0.589 43.866 45.100 -1.075 0.000 0.912 154 G HN 0.387 nan 8.290 nan 0.000 0.483 155 W N -0.153 121.008 121.300 -0.230 0.000 3.173 155 W HA 0.626 5.286 4.660 -0.000 0.000 0.313 155 W C -1.661 174.905 176.519 0.079 0.000 1.228 155 W CA 0.082 57.444 57.345 0.028 0.000 1.185 155 W CB 1.319 30.907 29.460 0.215 0.000 1.390 155 W HN 1.114 nan 8.180 nan 0.000 0.568 156 S N 2.951 118.446 115.700 -0.343 0.000 2.557 156 S HA 0.474 4.944 4.470 0.000 0.000 0.291 156 S C 0.186 174.744 174.600 -0.070 0.000 1.116 156 S CA -0.563 57.575 58.200 -0.104 0.000 0.992 156 S CB 1.361 64.465 63.200 -0.162 0.000 1.028 156 S HN 0.454 nan 8.310 nan 0.000 0.484 157 L N 5.124 126.449 121.223 0.169 0.000 2.599 157 L HA 0.228 4.568 4.340 0.000 0.000 0.230 157 L C 1.309 178.223 176.870 0.072 0.000 1.141 157 L CA 0.397 55.348 54.840 0.185 0.000 0.877 157 L CB -0.300 41.863 42.059 0.173 0.000 1.009 157 L HN 0.720 nan 8.230 nan 0.000 0.447 158 I N -1.748 118.831 120.570 0.015 0.000 2.852 158 I HA -0.049 4.121 4.170 0.000 0.000 0.264 158 I C 1.736 177.827 176.117 -0.043 0.000 1.179 158 I CA 0.839 62.130 61.300 -0.016 0.000 1.480 158 I CB -0.258 37.721 38.000 -0.034 0.000 1.111 158 I HN 0.097 nan 8.210 nan 0.000 0.441 159 T N -0.701 113.795 114.554 -0.097 0.000 2.978 159 T HA 0.131 4.481 4.350 0.000 0.000 0.248 159 T C 0.510 175.112 174.700 -0.163 0.000 1.018 159 T CA -0.137 61.883 62.100 -0.134 0.000 1.026 159 T CB 0.079 68.837 68.868 -0.183 0.000 1.032 159 T HN 0.209 nan 8.240 nan 0.000 0.485 160 N N 1.941 120.511 118.700 -0.218 0.000 2.738 160 N HA -0.125 4.615 4.740 0.000 0.000 0.249 160 N C -0.589 174.564 175.510 -0.595 0.000 1.047 160 N CA 0.900 53.837 53.050 -0.188 0.000 0.707 160 N CB -0.648 37.914 38.487 0.125 0.000 0.937 160 N HN 0.418 nan 8.380 nan 0.000 0.545 161 K N -0.118 119.666 120.400 -1.025 0.000 2.378 161 K HA 0.695 5.015 4.320 0.000 0.000 0.244 161 K C 0.775 176.647 176.600 -1.213 0.000 1.039 161 K CA -0.461 55.290 56.287 -0.893 0.000 0.863 161 K CB 0.854 33.115 32.500 -0.398 0.000 1.326 161 K HN 0.196 nan 8.250 nan 0.000 0.460 162 K N 1.157 121.258 120.400 -0.498 0.000 2.118 162 K HA 0.533 4.853 4.320 0.000 0.000 0.240 162 K C 0.468 176.988 176.600 -0.133 0.000 1.035 162 K CA 0.659 56.885 56.287 -0.101 0.000 0.899 162 K CB -0.668 31.904 32.500 0.120 0.000 1.085 162 K HN 0.829 nan 8.250 nan 0.000 0.498 163 K N 0.000 120.370 120.400 -0.049 0.000 2.780 163 K HA 0.000 4.320 4.320 0.000 0.000 0.191 163 K CA 0.000 56.213 56.287 -0.124 0.000 0.838 163 K CB 0.000 32.440 32.500 -0.101 0.000 1.064 163 K HN 0.000 nan 8.250 nan 0.000 0.543