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 3c1l_1_J DATA FIRST_RESID 3 DATA SEQUENCE GKISALDLXX GELSEPTKAY FAKCEEKLGL VPNVLKAYAF DDKKLRAFTD DATA SEQUENCE IYNDLXLGES GLSKLDREXI AVAVSSINHC YYCLTAHGAA VRQLSGDPAL DATA SEQUENCE GEXLVXNFRA ADLSPRQTAX LEFAVKLTEE PAKIVEADRA ALRKAGFSDR DATA SEQUENCE DIWDIASTAA FFNXSNRVAA AIDXRPNDEY HAXAR 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.921 174.900 0.036 0.000 0.946 3 G CA 0.000 45.118 45.100 0.030 0.000 0.502 4 K N 1.298 121.720 120.400 0.037 0.000 2.234 4 K HA 0.486 4.806 4.320 -0.000 0.000 0.277 4 K C 1.269 177.899 176.600 0.050 0.000 1.038 4 K CA -0.014 56.296 56.287 0.037 0.000 0.888 4 K CB 1.063 33.580 32.500 0.027 0.000 1.091 4 K HN 0.638 nan 8.250 nan 0.000 0.467 5 I N 0.724 121.325 120.570 0.052 0.000 3.728 5 I HA 0.232 4.402 4.170 -0.000 0.000 0.307 5 I C 0.590 176.744 176.117 0.061 0.000 1.276 5 I CA 0.094 61.436 61.300 0.071 0.000 1.285 5 I CB 0.221 38.265 38.000 0.073 0.000 1.038 5 I HN 0.450 nan 8.210 nan 0.000 0.445 6 S N -0.340 115.378 115.700 0.031 0.000 2.638 6 S HA 0.788 5.258 4.470 -0.000 0.000 0.274 6 S C 0.436 175.036 174.600 0.000 0.000 1.157 6 S CA -0.338 57.869 58.200 0.011 0.000 0.826 6 S CB 1.281 64.463 63.200 -0.031 0.000 1.139 6 S HN 0.193 nan 8.310 nan 0.000 0.474 7 A N 0.449 123.265 122.820 -0.007 0.000 2.235 7 A HA 0.429 4.749 4.320 -0.000 0.000 0.208 7 A C 0.496 178.057 177.584 -0.038 0.000 1.172 7 A CA 0.089 52.117 52.037 -0.015 0.000 0.786 7 A CB -0.741 18.255 19.000 -0.008 0.000 0.804 7 A HN 0.683 nan 8.150 nan 0.000 0.479 8 L N -0.248 120.938 121.223 -0.062 0.000 2.334 8 L HA 0.369 4.709 4.340 -0.000 0.000 0.275 8 L C -0.805 176.007 176.870 -0.096 0.000 1.036 8 L CA -0.851 53.933 54.840 -0.094 0.000 0.807 8 L CB 1.305 43.279 42.059 -0.143 0.000 1.231 8 L HN -0.005 nan 8.230 nan 0.000 0.438 9 D N 3.372 123.712 120.400 -0.100 0.000 2.485 9 D HA 0.488 5.128 4.640 -0.000 0.000 0.221 9 D C -0.355 175.863 176.300 -0.136 0.000 1.112 9 D CA 0.051 53.997 54.000 -0.090 0.000 0.911 9 D CB 0.738 41.503 40.800 -0.059 0.000 1.019 9 D HN 0.230 nan 8.370 nan 0.000 0.516 14 E N -0.599 119.621 120.200 0.033 0.000 2.369 14 E HA 0.669 5.019 4.350 -0.000 0.000 0.255 14 E C 0.539 177.158 176.600 0.031 0.000 1.172 14 E CA -0.567 55.854 56.400 0.036 0.000 0.932 14 E CB 0.230 29.948 29.700 0.029 0.000 1.040 14 E HN 0.759 nan 8.360 nan 0.000 0.454 15 L N 1.529 122.772 121.223 0.033 0.000 2.514 15 L HA 0.153 4.493 4.340 -0.000 0.000 0.280 15 L C 1.295 178.149 176.870 -0.027 0.000 1.223 15 L CA 0.005 54.845 54.840 -0.000 0.000 0.864 15 L CB 0.480 42.534 42.059 -0.008 0.000 1.118 15 L HN 0.755 nan 8.230 nan 0.000 0.494 16 S N 1.441 117.109 115.700 -0.053 0.000 2.593 16 S HA 0.121 4.591 4.470 -0.000 0.000 0.269 16 S C 0.929 175.492 174.600 -0.061 0.000 1.334 16 S CA -0.816 57.355 58.200 -0.049 0.000 1.015 16 S CB 1.134 64.302 63.200 -0.053 0.000 0.912 16 S HN 0.600 nan 8.310 nan 0.000 0.541 17 E N 1.268 121.444 120.200 -0.039 0.000 2.085 17 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 17 E C -0.692 175.882 176.600 -0.044 0.000 0.994 17 E CA 1.306 57.686 56.400 -0.033 0.000 0.801 17 E CB -2.203 27.487 29.700 -0.018 0.000 0.743 17 E HN 0.564 nan 8.360 nan 0.000 0.453 18 P HA -0.084 nan 4.420 nan 0.000 0.215 18 P C 1.515 178.771 177.300 -0.073 0.000 1.157 18 P CA 1.617 64.687 63.100 -0.050 0.000 0.868 18 P CB -0.263 31.402 31.700 -0.059 0.000 0.788 19 T N 0.016 114.478 114.554 -0.153 0.000 2.759 19 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 19 T C 1.681 176.121 174.700 -0.433 0.000 1.042 19 T CA 1.364 63.262 62.100 -0.336 0.000 1.140 19 T CB -0.501 68.107 68.868 -0.434 0.000 0.864 19 T HN 0.257 nan 8.240 nan 0.000 0.455 20 K N 1.165 121.429 120.400 -0.227 0.000 2.026 20 K HA -0.013 4.307 4.320 -0.000 0.000 0.208 20 K C 2.746 179.337 176.600 -0.015 0.000 1.048 20 K CA 1.271 57.501 56.287 -0.096 0.000 0.929 20 K CB -0.376 32.106 32.500 -0.031 0.000 0.713 20 K HN 0.307 nan 8.250 nan 0.000 0.439 21 A N 0.816 123.635 122.820 -0.001 0.000 1.940 21 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 21 A C 2.074 179.716 177.584 0.096 0.000 1.176 21 A CA 1.517 53.581 52.037 0.044 0.000 0.631 21 A CB -0.708 18.317 19.000 0.042 0.000 0.814 21 A HN 0.460 nan 8.150 nan 0.000 0.446 22 Y N -0.986 119.294 120.300 -0.034 0.000 2.337 22 Y HA -0.032 4.518 4.550 0.000 0.000 0.293 22 Y C 1.667 177.691 175.900 0.207 0.000 1.123 22 Y CA 0.879 59.002 58.100 0.037 0.000 1.201 22 Y CB -0.225 38.228 38.460 -0.012 0.000 1.011 22 Y HN 0.260 nan 8.280 nan 0.000 0.545 23 F N -0.130 119.753 119.950 -0.112 0.000 2.407 23 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 23 F C 2.478 178.190 175.800 -0.147 0.000 1.097 23 F CA 0.388 58.276 58.000 -0.187 0.000 1.422 23 F CB -1.458 37.509 39.000 -0.055 0.000 1.067 23 F HN 0.185 nan 8.300 nan 0.000 0.539 24 A N 0.163 123.036 122.820 0.090 0.000 1.898 24 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 24 A C 2.372 179.952 177.584 -0.007 0.000 1.181 24 A CA 1.078 53.136 52.037 0.034 0.000 0.620 24 A CB -0.325 18.698 19.000 0.038 0.000 0.819 24 A HN 0.028 nan 8.150 nan 0.000 0.442 25 K N 0.111 120.496 120.400 -0.024 0.000 2.032 25 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 25 K C 2.095 178.638 176.600 -0.095 0.000 1.048 25 K CA 1.548 57.810 56.287 -0.043 0.000 0.927 25 K CB -1.416 31.078 32.500 -0.009 0.000 0.712 25 K HN 0.592 nan 8.250 nan 0.000 0.441 26 C N 0.983 120.169 119.300 -0.190 0.000 2.413 26 C HA -0.113 4.347 4.460 -0.000 0.000 0.276 26 C C 2.771 177.694 174.990 -0.111 0.000 1.236 26 C CA 1.005 59.914 59.018 -0.181 0.000 1.735 26 C CB -0.752 26.832 27.740 -0.260 0.000 2.031 26 C HN 0.593 nan 8.230 nan 0.000 0.474 27 E N 1.242 121.390 120.200 -0.087 0.000 2.110 27 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 27 E C 1.855 178.426 176.600 -0.047 0.000 0.988 27 E CA 1.588 57.949 56.400 -0.066 0.000 0.804 27 E CB -0.204 29.471 29.700 -0.040 0.000 0.745 27 E HN 0.660 nan 8.360 nan 0.000 0.458 28 E N -0.143 120.036 120.200 -0.035 0.000 2.107 28 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 28 E C 1.977 178.565 176.600 -0.021 0.000 0.982 28 E CA 0.854 57.241 56.400 -0.022 0.000 0.809 28 E CB 0.076 29.770 29.700 -0.010 0.000 0.756 28 E HN 0.159 nan 8.360 nan 0.000 0.459 29 K N 0.315 120.699 120.400 -0.026 0.000 1.995 29 K HA 0.049 4.369 4.320 -0.000 0.000 0.207 29 K C 0.932 177.522 176.600 -0.018 0.000 1.041 29 K CA 0.536 56.815 56.287 -0.014 0.000 0.942 29 K CB -0.026 32.470 32.500 -0.007 0.000 0.731 29 K HN 0.006 nan 8.250 nan 0.000 0.439 30 L N -0.766 120.437 121.223 -0.032 0.000 2.431 30 L HA 0.263 4.603 4.340 -0.000 0.000 0.260 30 L C 1.333 178.168 176.870 -0.059 0.000 1.098 30 L CA -0.454 54.363 54.840 -0.038 0.000 0.800 30 L CB 0.659 42.692 42.059 -0.043 0.000 1.210 30 L HN 0.197 nan 8.230 nan 0.000 0.465 31 G N 0.575 109.330 108.800 -0.074 0.000 3.314 31 G HA2 0.438 4.398 3.960 -0.000 0.000 0.238 31 G HA3 0.438 4.398 3.960 -0.000 0.000 0.238 31 G C -0.207 174.626 174.900 -0.110 0.000 1.184 31 G CA 0.230 45.282 45.100 -0.080 0.000 0.806 31 G HN 0.339 nan 8.290 nan 0.000 0.536 32 L N -4.236 116.906 121.223 -0.134 0.000 2.933 32 L HA 0.690 5.030 4.340 -0.000 0.000 0.271 32 L C -1.029 175.728 176.870 -0.189 0.000 1.071 32 L CA -1.659 53.077 54.840 -0.173 0.000 0.938 32 L CB 1.177 43.086 42.059 -0.250 0.000 1.534 32 L HN -0.242 nan 8.230 nan 0.000 0.396 33 V N 0.714 120.488 119.914 -0.232 0.000 2.334 33 V HA 0.520 4.640 4.120 -0.000 0.000 0.281 33 V C -2.237 173.698 176.094 -0.264 0.000 1.016 33 V CA -1.419 60.683 62.300 -0.329 0.000 0.832 33 V CB 1.048 32.548 31.823 -0.537 0.000 0.999 33 V HN 0.680 nan 8.190 nan 0.000 0.439 34 P HA 0.034 nan 4.420 nan 0.000 0.260 34 P C 0.632 177.928 177.300 -0.008 0.000 1.172 34 P CA 0.337 63.429 63.100 -0.013 0.000 0.760 34 P CB 0.411 32.151 31.700 0.067 0.000 0.773 35 N N 2.288 121.056 118.700 0.113 0.000 2.348 35 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 35 N C 1.714 177.269 175.510 0.074 0.000 1.019 35 N CA 0.606 53.721 53.050 0.109 0.000 0.880 35 N CB -0.613 38.005 38.487 0.219 0.000 0.965 35 N HN 0.213 nan 8.380 nan 0.000 0.437 36 V N 1.248 121.208 119.914 0.077 0.000 2.332 36 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 36 V C 2.018 178.073 176.094 -0.064 0.000 1.055 36 V CA 1.326 63.545 62.300 -0.134 0.000 1.038 36 V CB -0.259 31.415 31.823 -0.248 0.000 0.651 36 V HN 0.229 nan 8.190 nan 0.000 0.450 37 L N -0.549 120.662 121.223 -0.019 0.000 2.083 37 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 37 L C 2.669 179.659 176.870 0.201 0.000 1.083 37 L CA 2.025 56.924 54.840 0.099 0.000 0.752 37 L CB -0.714 41.382 42.059 0.061 0.000 0.899 37 L HN 0.286 nan 8.230 nan 0.000 0.433 38 K N 0.214 120.634 120.400 0.032 0.000 2.147 38 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 38 K C 2.235 178.933 176.600 0.164 0.000 1.049 38 K CA 1.244 57.617 56.287 0.143 0.000 0.936 38 K CB -0.205 32.315 32.500 0.033 0.000 0.722 38 K HN 0.282 nan 8.250 nan 0.000 0.446 39 A N 0.326 123.202 122.820 0.094 0.000 1.930 39 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 39 A C 1.653 179.289 177.584 0.087 0.000 1.175 39 A CA 1.173 53.240 52.037 0.050 0.000 0.627 39 A CB -0.555 18.400 19.000 -0.075 0.000 0.815 39 A HN 0.281 nan 8.150 nan 0.000 0.443 40 Y N -0.475 119.836 120.300 0.019 0.000 2.516 40 Y HA 0.179 4.729 4.550 -0.000 0.000 0.291 40 Y C 2.505 178.267 175.900 -0.230 0.000 1.131 40 Y CA 0.372 58.415 58.100 -0.095 0.000 1.281 40 Y CB -0.117 38.242 38.460 -0.169 0.000 1.013 40 Y HN 0.324 nan 8.280 nan 0.000 0.554 41 A N -0.007 122.885 122.820 0.120 0.000 2.239 41 A HA -0.100 4.220 4.320 -0.000 0.000 0.209 41 A C 1.721 179.308 177.584 0.004 0.000 1.171 41 A CA 0.565 52.651 52.037 0.081 0.000 0.768 41 A CB -1.597 17.561 19.000 0.263 0.000 0.790 41 A HN 0.630 nan 8.150 nan 0.000 0.478 42 F N -0.833 119.144 119.950 0.046 0.000 2.451 42 F HA 0.123 4.650 4.527 -0.000 0.000 0.299 42 F C 0.261 176.071 175.800 0.018 0.000 1.101 42 F CA 0.520 58.529 58.000 0.015 0.000 1.436 42 F CB -0.015 38.976 39.000 -0.016 0.000 1.074 42 F HN 0.177 nan 8.300 nan 0.000 0.553 43 D N 0.413 120.392 120.400 -0.702 0.000 2.478 43 D HA 0.086 4.726 4.640 -0.000 0.000 0.240 43 D C -0.062 176.066 176.300 -0.287 0.000 1.364 43 D CA -0.308 53.435 54.000 -0.427 0.000 0.987 43 D CB 0.942 41.443 40.800 -0.498 0.000 1.328 43 D HN -0.101 nan 8.370 nan 0.000 0.584 44 D N 2.692 123.003 120.400 -0.150 0.000 2.182 44 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 44 D C 2.058 178.308 176.300 -0.084 0.000 0.986 44 D CA 1.788 55.725 54.000 -0.106 0.000 0.847 44 D CB 0.214 40.961 40.800 -0.089 0.000 0.942 44 D HN 0.621 nan 8.370 nan 0.000 0.467 45 K N 1.387 121.743 120.400 -0.073 0.000 2.057 45 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 45 K C 2.032 178.619 176.600 -0.022 0.000 1.050 45 K CA 1.264 57.525 56.287 -0.043 0.000 0.935 45 K CB -0.673 31.811 32.500 -0.027 0.000 0.715 45 K HN 0.177 nan 8.250 nan 0.000 0.439 46 K N -0.221 120.160 120.400 -0.031 0.000 2.097 46 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 46 K C 2.203 178.863 176.600 0.099 0.000 1.050 46 K CA 1.171 57.490 56.287 0.054 0.000 0.938 46 K CB -0.272 32.245 32.500 0.029 0.000 0.718 46 K HN 0.250 nan 8.250 nan 0.000 0.442 47 L N 1.613 122.863 121.223 0.045 0.000 2.017 47 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 47 L C 2.285 179.193 176.870 0.064 0.000 1.073 47 L CA 1.717 56.612 54.840 0.092 0.000 0.745 47 L CB -0.483 41.626 42.059 0.083 0.000 0.894 47 L HN 0.030 nan 8.230 nan 0.000 0.432 48 R N -0.104 120.387 120.500 -0.013 0.000 2.096 48 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 48 R C 2.059 178.342 176.300 -0.029 0.000 1.127 48 R CA 1.418 57.480 56.100 -0.063 0.000 0.968 48 R CB -0.586 29.658 30.300 -0.092 0.000 0.861 48 R HN 0.565 nan 8.270 nan 0.000 0.440 49 A N -0.015 122.807 122.820 0.003 0.000 1.969 49 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 49 A C 1.974 179.566 177.584 0.013 0.000 1.169 49 A CA 1.058 53.103 52.037 0.013 0.000 0.635 49 A CB -0.633 18.392 19.000 0.042 0.000 0.810 49 A HN 0.440 nan 8.150 nan 0.000 0.445 50 F N 1.831 121.700 119.950 -0.136 0.000 2.098 50 F HA -0.155 4.372 4.527 -0.000 0.000 0.294 50 F C 2.736 178.500 175.800 -0.061 0.000 1.107 50 F CA 2.457 60.334 58.000 -0.205 0.000 1.234 50 F CB -0.798 37.825 39.000 -0.628 0.000 1.002 50 F HN 0.308 nan 8.300 nan 0.000 0.472 51 T N -2.125 112.393 114.554 -0.061 0.000 2.803 51 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 51 T C 1.616 176.254 174.700 -0.103 0.000 1.052 51 T CA 1.824 63.884 62.100 -0.066 0.000 1.136 51 T CB -0.681 68.231 68.868 0.073 0.000 0.864 51 T HN 0.256 nan 8.240 nan 0.000 0.467 52 D N 1.011 121.348 120.400 -0.105 0.000 2.120 52 D HA 0.157 4.797 4.640 -0.000 0.000 0.202 52 D C 2.164 178.384 176.300 -0.133 0.000 0.972 52 D CA 0.615 54.562 54.000 -0.089 0.000 0.837 52 D CB -0.315 40.447 40.800 -0.065 0.000 0.989 52 D HN 0.417 nan 8.370 nan 0.000 0.469 53 I N 0.145 120.612 120.570 -0.172 0.000 2.226 53 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 53 I C 2.271 178.146 176.117 -0.404 0.000 1.100 53 I CA 1.005 62.167 61.300 -0.230 0.000 1.374 53 I CB -0.242 37.657 38.000 -0.170 0.000 1.057 53 I HN 0.043 nan 8.210 nan 0.000 0.413 54 Y N 2.107 122.045 120.300 -0.602 0.000 2.181 54 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 54 Y C 2.400 178.075 175.900 -0.374 0.000 1.146 54 Y CA 1.764 59.460 58.100 -0.674 0.000 1.164 54 Y CB -0.227 37.750 38.460 -0.805 0.000 0.982 54 Y HN 0.165 nan 8.280 nan 0.000 0.515 55 N N 0.313 118.952 118.700 -0.102 0.000 2.171 55 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 55 N C 1.525 176.954 175.510 -0.135 0.000 1.021 55 N CA 1.579 54.606 53.050 -0.039 0.000 0.854 55 N CB -0.614 37.893 38.487 0.033 0.000 0.994 55 N HN 0.561 nan 8.380 nan 0.000 0.426 56 D N 0.102 120.409 120.400 -0.156 0.000 2.097 56 D HA -0.073 4.567 4.640 -0.000 0.000 0.195 56 D C 0.960 177.152 176.300 -0.180 0.000 0.989 56 D CA 0.429 54.348 54.000 -0.134 0.000 0.827 56 D CB 0.077 40.812 40.800 -0.107 0.000 0.966 56 D HN 0.058 nan 8.370 nan 0.000 0.456 60 G N 0.820 109.586 108.800 -0.057 0.000 2.572 60 G HA2 0.271 4.231 3.960 -0.000 0.000 0.261 60 G HA3 0.271 4.231 3.960 -0.000 0.000 0.261 60 G C -0.188 174.696 174.900 -0.027 0.000 1.197 60 G CA -0.079 44.997 45.100 -0.040 0.000 0.870 60 G HN 0.180 nan 8.290 nan 0.000 0.548 61 E N -0.962 119.226 120.200 -0.019 0.000 2.502 61 E HA 0.275 4.625 4.350 -0.000 0.000 0.261 61 E C -0.198 176.398 176.600 -0.007 0.000 0.974 61 E CA 0.470 56.863 56.400 -0.012 0.000 0.936 61 E CB 0.322 30.014 29.700 -0.014 0.000 0.926 61 E HN 0.450 nan 8.360 nan 0.000 0.459 62 S N 2.085 117.787 115.700 0.003 0.000 2.580 62 S HA 0.323 4.793 4.470 -0.000 0.000 0.281 62 S C 0.586 175.202 174.600 0.027 0.000 1.129 62 S CA -0.167 58.043 58.200 0.017 0.000 0.862 62 S CB 0.752 63.962 63.200 0.017 0.000 1.090 62 S HN 0.645 nan 8.310 nan 0.000 0.451 63 G N 1.880 110.706 108.800 0.043 0.000 2.479 63 G HA2 0.052 4.012 3.960 -0.000 0.000 0.220 63 G HA3 0.052 4.012 3.960 -0.000 0.000 0.220 63 G C 0.477 175.422 174.900 0.075 0.000 1.115 63 G CA 0.636 45.771 45.100 0.059 0.000 0.757 63 G HN 0.676 nan 8.290 nan 0.000 0.560 64 L N 1.881 123.148 121.223 0.073 0.000 2.349 64 L HA 0.308 4.648 4.340 -0.000 0.000 0.275 64 L C 0.982 177.875 176.870 0.038 0.000 1.115 64 L CA -0.720 54.163 54.840 0.072 0.000 0.820 64 L CB 1.393 43.479 42.059 0.045 0.000 1.135 64 L HN 0.160 nan 8.230 nan 0.000 0.445 65 S N 1.883 117.606 115.700 0.038 0.000 2.589 65 S HA 0.114 4.584 4.470 -0.000 0.000 0.265 65 S C 0.910 175.516 174.600 0.011 0.000 1.342 65 S CA -0.568 57.645 58.200 0.022 0.000 1.005 65 S CB 1.068 64.281 63.200 0.022 0.000 0.909 65 S HN 0.630 nan 8.310 nan 0.000 0.555 66 K N -0.162 120.243 120.400 0.009 0.000 2.074 66 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 66 K C 1.913 178.518 176.600 0.007 0.000 1.048 66 K CA 1.488 57.779 56.287 0.007 0.000 0.926 66 K CB -0.521 31.989 32.500 0.017 0.000 0.713 66 K HN 0.548 nan 8.250 nan 0.000 0.444 67 L N 1.662 122.891 121.223 0.010 0.000 2.056 67 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 67 L C 1.451 178.317 176.870 -0.006 0.000 1.078 67 L CA 1.911 56.755 54.840 0.006 0.000 0.749 67 L CB -0.469 41.597 42.059 0.011 0.000 0.901 67 L HN 0.114 nan 8.230 nan 0.000 0.433 68 D N -0.214 120.188 120.400 0.002 0.000 2.133 68 D HA -0.230 4.410 4.640 -0.000 0.000 0.192 68 D C 2.327 178.605 176.300 -0.037 0.000 1.001 68 D CA 1.588 55.587 54.000 -0.001 0.000 0.844 68 D CB -0.111 40.711 40.800 0.035 0.000 0.944 68 D HN 0.374 nan 8.370 nan 0.000 0.447 69 R N 0.362 120.840 120.500 -0.037 0.000 2.081 69 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 69 R C 1.206 177.441 176.300 -0.109 0.000 1.131 69 R CA 0.626 56.689 56.100 -0.061 0.000 0.960 69 R CB 0.045 30.317 30.300 -0.048 0.000 0.856 69 R HN 0.265 nan 8.270 nan 0.000 0.436 73 A N 1.026 123.542 122.820 -0.507 0.000 1.892 73 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 73 A C 2.180 179.411 177.584 -0.587 0.000 1.188 73 A CA 2.604 54.013 52.037 -1.047 0.000 0.631 73 A CB -0.791 17.212 19.000 -1.662 0.000 0.822 73 A HN 0.213 nan 8.150 nan 0.000 0.447 74 V N -0.403 119.301 119.914 -0.350 0.000 2.358 74 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 74 V C 3.016 179.039 176.094 -0.119 0.000 1.047 74 V CA 1.844 64.040 62.300 -0.173 0.000 1.035 74 V CB -1.213 30.554 31.823 -0.093 0.000 0.658 74 V HN 0.632 nan 8.190 nan 0.000 0.452 75 A N -0.132 122.604 122.820 -0.140 0.000 1.873 75 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 75 A C 2.402 179.939 177.584 -0.077 0.000 1.186 75 A CA 1.906 53.882 52.037 -0.101 0.000 0.616 75 A CB -0.692 18.149 19.000 -0.265 0.000 0.823 75 A HN 0.302 nan 8.150 nan 0.000 0.442 76 V N 0.229 120.079 119.914 -0.106 0.000 2.287 76 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 76 V C 2.799 178.876 176.094 -0.028 0.000 1.053 76 V CA 2.491 64.758 62.300 -0.055 0.000 1.027 76 V CB -0.855 30.955 31.823 -0.020 0.000 0.646 76 V HN 0.573 nan 8.190 nan 0.000 0.447 77 S N -0.675 115.002 115.700 -0.038 0.000 2.402 77 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 77 S C 2.188 176.772 174.600 -0.026 0.000 1.021 77 S CA 1.519 59.724 58.200 0.008 0.000 0.974 77 S CB -0.342 62.870 63.200 0.019 0.000 0.800 77 S HN 0.584 nan 8.310 nan 0.000 0.484 78 S N 1.508 117.174 115.700 -0.057 0.000 2.359 78 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 78 S C 1.777 176.221 174.600 -0.260 0.000 1.035 78 S CA 1.065 59.198 58.200 -0.112 0.000 1.018 78 S CB -0.445 62.732 63.200 -0.039 0.000 0.876 78 S HN 0.469 nan 8.310 nan 0.000 0.448 79 I N 1.847 122.330 120.570 -0.145 0.000 2.264 79 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 79 I C 1.611 177.639 176.117 -0.148 0.000 1.111 79 I CA 1.066 62.282 61.300 -0.140 0.000 1.382 79 I CB -0.301 37.677 38.000 -0.036 0.000 1.060 79 I HN 0.280 nan 8.210 nan 0.000 0.418 80 N N -0.373 118.286 118.700 -0.068 0.000 2.398 80 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 80 N C -0.165 175.432 175.510 0.144 0.000 1.122 80 N CA 0.271 53.351 53.050 0.050 0.000 0.866 80 N CB -0.179 38.343 38.487 0.059 0.000 0.970 80 N HN 0.330 nan 8.380 nan 0.000 0.462 81 H N -1.006 118.107 119.070 0.072 0.000 2.527 81 H HA -0.195 4.361 4.556 -0.000 0.000 0.321 81 H C 0.008 175.408 175.328 0.121 0.000 1.092 81 H CA 0.414 56.515 56.048 0.088 0.000 1.118 81 H CB -1.833 27.972 29.762 0.071 0.000 1.536 81 H HN 0.237 nan 8.280 nan 0.000 0.407 82 C N 2.161 121.580 119.300 0.199 0.000 2.227 82 C HA 0.152 4.612 4.460 -0.000 0.000 0.333 82 C C 1.999 177.134 174.990 0.241 0.000 1.145 82 C CA -0.620 58.527 59.018 0.214 0.000 1.643 82 C CB -1.313 26.539 27.740 0.186 0.000 2.185 82 C HN 0.615 nan 8.230 nan 0.000 0.497 83 Y N 5.039 125.434 120.300 0.159 0.000 2.165 83 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 83 Y C 1.777 177.762 175.900 0.141 0.000 1.155 83 Y CA 2.573 60.758 58.100 0.142 0.000 1.164 83 Y CB -0.817 37.722 38.460 0.133 0.000 0.978 83 Y HN 0.839 nan 8.280 nan 0.000 0.513 84 Y N -0.340 119.902 120.300 -0.096 0.000 2.114 84 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 84 Y C 2.595 178.433 175.900 -0.104 0.000 1.143 84 Y CA 2.057 60.060 58.100 -0.160 0.000 1.135 84 Y CB -0.912 37.552 38.460 0.006 0.000 0.980 84 Y HN 0.226 nan 8.280 nan 0.000 0.499 85 C N -0.095 119.373 119.300 0.280 0.000 2.466 85 C HA -0.078 4.382 4.460 -0.000 0.000 0.278 85 C C 2.773 177.833 174.990 0.116 0.000 1.288 85 C CA 0.747 59.974 59.018 0.348 0.000 1.722 85 C CB -1.396 26.596 27.740 0.420 0.000 2.017 85 C HN 0.581 nan 8.230 nan 0.000 0.488 86 L N 0.570 121.818 121.223 0.041 0.000 2.079 86 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 86 L C 2.682 179.487 176.870 -0.108 0.000 1.081 86 L CA 1.718 56.554 54.840 -0.006 0.000 0.752 86 L CB -0.988 41.104 42.059 0.054 0.000 0.896 86 L HN 0.388 nan 8.230 nan 0.000 0.433 87 T N -0.399 114.000 114.554 -0.258 0.000 2.701 87 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 87 T C 2.005 176.355 174.700 -0.583 0.000 1.040 87 T CA 1.314 63.178 62.100 -0.394 0.000 1.147 87 T CB -0.239 68.264 68.868 -0.607 0.000 0.865 87 T HN 0.433 nan 8.240 nan 0.000 0.426 88 A N 1.452 123.774 122.820 -0.829 0.000 1.858 88 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 88 A C 2.108 179.187 177.584 -0.841 0.000 1.190 88 A CA 1.379 52.637 52.037 -1.298 0.000 0.617 88 A CB -0.789 17.558 19.000 -1.088 0.000 0.827 88 A HN 0.595 nan 8.150 nan 0.000 0.443 89 H N -1.047 117.839 119.070 -0.307 0.000 2.512 89 H HA 0.017 4.573 4.556 0.000 0.000 0.279 89 H C 2.395 177.624 175.328 -0.164 0.000 0.999 89 H CA 0.818 56.757 56.048 -0.183 0.000 1.283 89 H CB -0.356 29.306 29.762 -0.166 0.000 1.421 89 H HN 0.527 nan 8.280 nan 0.000 0.554 90 G N 1.031 109.781 108.800 -0.082 0.000 2.440 90 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 90 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 90 G C 1.974 176.828 174.900 -0.077 0.000 1.154 90 G CA 1.069 46.130 45.100 -0.066 0.000 0.767 90 G HN 0.454 nan 8.290 nan 0.000 0.552 91 A N 1.159 123.888 122.820 -0.152 0.000 1.902 91 A HA 0.270 4.590 4.320 -0.000 0.000 0.217 91 A C 2.828 180.376 177.584 -0.059 0.000 1.181 91 A CA 2.265 54.244 52.037 -0.096 0.000 0.623 91 A CB -0.802 18.131 19.000 -0.112 0.000 0.818 91 A HN 0.799 nan 8.150 nan 0.000 0.443 92 A N -0.538 122.225 122.820 -0.095 0.000 1.902 92 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 92 A C 2.231 179.816 177.584 0.001 0.000 1.181 92 A CA 1.789 53.810 52.037 -0.028 0.000 0.623 92 A CB -0.970 18.023 19.000 -0.010 0.000 0.818 92 A HN 0.389 nan 8.150 nan 0.000 0.443 93 V N 0.289 120.200 119.914 -0.005 0.000 2.287 93 V HA -0.301 3.820 4.120 -0.000 0.000 0.248 93 V C 2.656 178.754 176.094 0.006 0.000 1.053 93 V CA 2.321 64.622 62.300 0.002 0.000 1.027 93 V CB -0.840 30.981 31.823 -0.004 0.000 0.646 93 V HN 0.540 nan 8.190 nan 0.000 0.447 94 R N -0.420 120.083 120.500 0.004 0.000 2.096 94 R HA -0.211 4.129 4.340 -0.000 0.000 0.235 94 R C 2.340 178.649 176.300 0.014 0.000 1.127 94 R CA 1.651 57.758 56.100 0.011 0.000 0.968 94 R CB -0.284 30.023 30.300 0.013 0.000 0.861 94 R HN 0.478 nan 8.270 nan 0.000 0.440 95 Q N 1.079 120.887 119.800 0.014 0.000 2.033 95 Q HA -0.012 4.328 4.340 -0.000 0.000 0.196 95 Q C 1.994 178.006 176.000 0.019 0.000 0.970 95 Q CA 1.308 57.122 55.803 0.019 0.000 0.828 95 Q CB -0.093 28.660 28.738 0.024 0.000 0.895 95 Q HN 0.273 nan 8.270 nan 0.000 0.440 96 L N 0.348 121.583 121.223 0.020 0.000 2.141 96 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 96 L C 2.319 179.199 176.870 0.016 0.000 1.094 96 L CA 1.335 56.187 54.840 0.020 0.000 0.763 96 L CB -0.491 41.581 42.059 0.022 0.000 0.908 96 L HN 0.302 nan 8.230 nan 0.000 0.437 97 S N -0.886 114.823 115.700 0.015 0.000 2.478 97 S HA 0.101 4.571 4.470 -0.000 0.000 0.222 97 S C 1.703 176.312 174.600 0.014 0.000 1.008 97 S CA 0.382 58.590 58.200 0.014 0.000 0.928 97 S CB 0.172 63.381 63.200 0.015 0.000 0.781 97 S HN 0.472 nan 8.310 nan 0.000 0.518 98 G N 1.305 110.113 108.800 0.015 0.000 2.187 98 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.261 98 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.261 98 G C -0.277 174.632 174.900 0.014 0.000 1.000 98 G CA 0.468 45.576 45.100 0.014 0.000 0.718 98 G HN 0.703 nan 8.290 nan 0.000 0.519 99 D N -0.775 119.634 120.400 0.015 0.000 2.421 99 D HA 0.513 5.153 4.640 -0.000 0.000 0.254 99 D C -0.834 175.476 176.300 0.018 0.000 1.238 99 D CA -2.170 51.840 54.000 0.016 0.000 0.919 99 D CB 1.445 42.255 40.800 0.017 0.000 1.152 99 D HN 0.027 nan 8.370 nan 0.000 0.552 100 P HA -0.140 nan 4.420 nan 0.000 0.216 100 P C 1.120 178.433 177.300 0.022 0.000 1.153 100 P CA 1.515 64.628 63.100 0.021 0.000 0.858 100 P CB 0.289 32.002 31.700 0.021 0.000 0.789 101 A N -0.774 122.059 122.820 0.021 0.000 1.933 101 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 101 A C 2.130 179.729 177.584 0.026 0.000 1.175 101 A CA 1.463 53.513 52.037 0.023 0.000 0.628 101 A CB -1.641 17.371 19.000 0.020 0.000 0.814 101 A HN 0.170 nan 8.150 nan 0.000 0.444 102 L N 0.234 121.472 121.223 0.025 0.000 2.042 102 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 102 L C 2.364 179.253 176.870 0.030 0.000 1.076 102 L CA 2.425 57.283 54.840 0.030 0.000 0.749 102 L CB -1.150 40.925 42.059 0.026 0.000 0.893 102 L HN 0.287 nan 8.230 nan 0.000 0.432 103 G N -0.837 107.977 108.800 0.023 0.000 2.440 103 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 103 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 103 G C 0.914 175.830 174.900 0.027 0.000 1.154 103 G CA 0.309 45.421 45.100 0.019 0.000 0.767 103 G HN 0.408 nan 8.290 nan 0.000 0.552 110 F N 2.480 122.424 119.950 -0.009 0.000 2.307 110 F HA 0.058 4.585 4.527 0.000 0.000 0.301 110 F C 1.648 177.450 175.800 0.003 0.000 1.076 110 F CA 0.699 58.697 58.000 -0.004 0.000 1.383 110 F CB -0.147 38.850 39.000 -0.006 0.000 1.055 110 F HN 0.280 nan 8.300 nan 0.000 0.526 111 R N 0.873 120.898 120.500 -0.791 0.000 2.193 111 R HA -0.005 4.335 4.340 -0.000 0.000 0.229 111 R C 2.271 178.467 176.300 -0.174 0.000 1.110 111 R CA 0.887 56.691 56.100 -0.493 0.000 0.988 111 R CB -0.554 29.443 30.300 -0.504 0.000 0.871 111 R HN 0.485 nan 8.270 nan 0.000 0.458 112 A N 0.492 123.240 122.820 -0.120 0.000 2.208 112 A HA 0.154 4.474 4.320 -0.000 0.000 0.209 112 A C 2.057 179.640 177.584 -0.002 0.000 1.161 112 A CA 0.908 52.918 52.037 -0.046 0.000 0.782 112 A CB -0.082 18.896 19.000 -0.036 0.000 0.816 112 A HN 0.329 nan 8.150 nan 0.000 0.477 113 A N -0.639 122.199 122.820 0.029 0.000 2.067 113 A HA 0.204 4.524 4.320 -0.000 0.000 0.217 113 A C 0.388 178.001 177.584 0.049 0.000 1.156 113 A CA 0.845 52.915 52.037 0.056 0.000 0.683 113 A CB -0.067 18.994 19.000 0.102 0.000 0.808 113 A HN 0.409 nan 8.150 nan 0.000 0.455 114 D N -1.046 119.381 120.400 0.046 0.000 2.800 114 D HA -0.110 4.530 4.640 -0.000 0.000 0.248 114 D C -0.340 175.989 176.300 0.048 0.000 1.091 114 D CA 0.673 54.696 54.000 0.038 0.000 0.746 114 D CB -1.770 39.045 40.800 0.026 0.000 1.062 114 D HN 0.449 nan 8.370 nan 0.000 0.431 115 L N -0.091 121.173 121.223 0.069 0.000 2.448 115 L HA 0.447 4.787 4.340 -0.000 0.000 0.258 115 L C 1.569 178.472 176.870 0.055 0.000 1.104 115 L CA -0.710 54.172 54.840 0.071 0.000 0.800 115 L CB 0.715 42.838 42.059 0.107 0.000 1.241 115 L HN 0.179 nan 8.230 nan 0.000 0.472 116 S N -0.745 114.982 115.700 0.045 0.000 2.614 116 S HA 0.237 4.707 4.470 -0.000 0.000 0.265 116 S C -1.991 172.634 174.600 0.042 0.000 1.303 116 S CA -1.053 57.165 58.200 0.030 0.000 1.000 116 S CB 0.971 64.177 63.200 0.011 0.000 0.935 116 S HN 0.374 nan 8.310 nan 0.000 0.551 117 P HA -0.118 nan 4.420 nan 0.000 0.217 117 P C 1.611 178.936 177.300 0.043 0.000 1.148 117 P CA 1.064 64.185 63.100 0.036 0.000 0.828 117 P CB 0.021 31.729 31.700 0.014 0.000 0.783 118 R N 0.047 120.549 120.500 0.002 0.000 2.062 118 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 118 R C 2.231 178.626 176.300 0.158 0.000 1.136 118 R CA 1.703 57.792 56.100 -0.017 0.000 0.948 118 R CB -0.523 29.679 30.300 -0.163 0.000 0.845 118 R HN 0.168 nan 8.270 nan 0.000 0.430 119 Q N -0.679 119.187 119.800 0.111 0.000 2.124 119 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 119 Q C 2.008 178.064 176.000 0.093 0.000 0.977 119 Q CA 2.219 58.089 55.803 0.111 0.000 0.850 119 Q CB 0.015 28.794 28.738 0.069 0.000 0.901 119 Q HN 0.386 nan 8.270 nan 0.000 0.429 120 T N 1.127 115.748 114.554 0.112 0.000 2.708 120 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 120 T C 1.001 175.779 174.700 0.128 0.000 1.037 120 T CA 0.757 62.941 62.100 0.140 0.000 1.146 120 T CB -0.388 68.571 68.868 0.152 0.000 0.865 120 T HN 0.424 nan 8.240 nan 0.000 0.435 124 E N 0.733 120.909 120.200 -0.041 0.000 2.077 124 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 124 E C 1.763 178.417 176.600 0.089 0.000 0.989 124 E CA 1.691 58.147 56.400 0.094 0.000 0.800 124 E CB -0.081 29.715 29.700 0.159 0.000 0.746 124 E HN 0.396 nan 8.360 nan 0.000 0.452 125 F N 1.563 121.481 119.950 -0.055 0.000 2.134 125 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 125 F C 2.262 178.014 175.800 -0.081 0.000 1.097 125 F CA 1.494 59.455 58.000 -0.065 0.000 1.264 125 F CB -0.251 38.691 39.000 -0.097 0.000 1.001 125 F HN -0.017 nan 8.300 nan 0.000 0.479 126 A N -0.358 122.449 122.820 -0.022 0.000 1.933 126 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 126 A C 2.288 179.784 177.584 -0.147 0.000 1.175 126 A CA 1.791 53.760 52.037 -0.115 0.000 0.628 126 A CB -1.333 17.608 19.000 -0.098 0.000 0.814 126 A HN 0.262 nan 8.150 nan 0.000 0.444 127 V N 0.300 120.150 119.914 -0.106 0.000 2.295 127 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 127 V C 2.552 178.595 176.094 -0.085 0.000 1.049 127 V CA 2.464 64.736 62.300 -0.048 0.000 1.024 127 V CB -0.649 31.213 31.823 0.064 0.000 0.648 127 V HN 0.714 nan 8.190 nan 0.000 0.447 128 K N -0.324 119.996 120.400 -0.133 0.000 2.062 128 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 128 K C 2.136 178.592 176.600 -0.239 0.000 1.051 128 K CA 1.233 57.425 56.287 -0.158 0.000 0.941 128 K CB -0.215 32.190 32.500 -0.158 0.000 0.719 128 K HN 0.296 nan 8.250 nan 0.000 0.440 129 L N 1.337 122.322 121.223 -0.397 0.000 2.127 129 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 129 L C 1.843 178.598 176.870 -0.192 0.000 1.089 129 L CA 1.858 56.477 54.840 -0.368 0.000 0.757 129 L CB -0.599 41.164 42.059 -0.494 0.000 0.899 129 L HN 0.227 nan 8.230 nan 0.000 0.434 130 T N -1.143 113.325 114.554 -0.143 0.000 2.770 130 T HA -0.089 4.261 4.350 -0.000 0.000 0.258 130 T C 1.669 176.335 174.700 -0.056 0.000 1.039 130 T CA 1.402 63.455 62.100 -0.079 0.000 1.143 130 T CB -0.057 68.778 68.868 -0.054 0.000 0.866 130 T HN 0.407 nan 8.240 nan 0.000 0.428 131 E N 1.324 121.492 120.200 -0.053 0.000 2.107 131 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 131 E C 0.741 177.318 176.600 -0.038 0.000 0.982 131 E CA 0.769 57.150 56.400 -0.032 0.000 0.809 131 E CB 0.157 29.846 29.700 -0.018 0.000 0.756 131 E HN 0.673 nan 8.360 nan 0.000 0.459 132 E N -0.412 119.752 120.200 -0.061 0.000 3.711 132 E HA 0.105 4.455 4.350 -0.000 0.000 0.267 132 E C -2.442 174.111 176.600 -0.078 0.000 1.198 132 E CA -1.034 55.333 56.400 -0.056 0.000 1.150 132 E CB 0.804 30.480 29.700 -0.039 0.000 1.297 132 E HN -0.023 nan 8.360 nan 0.000 0.399 133 P HA -0.203 nan 4.420 nan 0.000 0.219 133 P C 1.368 178.631 177.300 -0.062 0.000 1.146 133 P CA 1.492 64.534 63.100 -0.095 0.000 0.808 133 P CB 0.259 31.908 31.700 -0.085 0.000 0.779 134 A N 0.623 123.418 122.820 -0.042 0.000 2.076 134 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 134 A C 2.059 179.630 177.584 -0.021 0.000 1.160 134 A CA 1.370 53.392 52.037 -0.026 0.000 0.653 134 A CB -0.890 18.099 19.000 -0.018 0.000 0.801 134 A HN 0.212 nan 8.150 nan 0.000 0.455 135 K N -0.342 120.040 120.400 -0.029 0.000 2.387 135 K HA 0.228 4.548 4.320 -0.000 0.000 0.198 135 K C -0.359 176.232 176.600 -0.015 0.000 1.022 135 K CA -0.266 56.010 56.287 -0.019 0.000 1.128 135 K CB 0.258 32.747 32.500 -0.018 0.000 0.853 135 K HN 0.349 nan 8.250 nan 0.000 0.523 136 I N 2.744 123.299 120.570 -0.025 0.000 2.529 136 I HA 0.048 4.218 4.170 -0.000 0.000 0.284 136 I C 0.593 176.733 176.117 0.040 0.000 1.082 136 I CA -0.018 61.282 61.300 -0.000 0.000 1.406 136 I CB 0.526 38.513 38.000 -0.021 0.000 1.405 136 I HN -0.188 nan 8.210 nan 0.000 0.548 137 V N 2.931 122.887 119.914 0.069 0.000 3.165 137 V HA 0.487 4.607 4.120 -0.000 0.000 0.309 137 V C 0.828 176.970 176.094 0.080 0.000 1.267 137 V CA -0.776 61.561 62.300 0.062 0.000 1.067 137 V CB 1.654 33.504 31.823 0.045 0.000 1.082 137 V HN 0.629 nan 8.190 nan 0.000 0.451 138 E N 1.454 121.690 120.200 0.060 0.000 2.160 138 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 138 E C 1.848 178.482 176.600 0.056 0.000 0.991 138 E CA 2.392 58.825 56.400 0.055 0.000 0.810 138 E CB -0.539 29.185 29.700 0.040 0.000 0.742 138 E HN 0.993 nan 8.360 nan 0.000 0.466 139 A N 0.621 123.475 122.820 0.057 0.000 2.019 139 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 139 A C 1.763 179.393 177.584 0.078 0.000 1.164 139 A CA 1.676 53.747 52.037 0.057 0.000 0.644 139 A CB -0.451 18.579 19.000 0.050 0.000 0.805 139 A HN 0.277 nan 8.150 nan 0.000 0.449 140 D N -0.375 120.096 120.400 0.119 0.000 2.123 140 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 140 D C 2.157 178.522 176.300 0.108 0.000 0.976 140 D CA 0.975 55.096 54.000 0.200 0.000 0.831 140 D CB -0.272 40.737 40.800 0.349 0.000 0.974 140 D HN 0.444 nan 8.370 nan 0.000 0.469 141 R N 0.860 121.392 120.500 0.054 0.000 2.081 141 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 141 R C 2.347 178.627 176.300 -0.034 0.000 1.131 141 R CA 1.185 57.246 56.100 -0.065 0.000 0.960 141 R CB -0.232 30.058 30.300 -0.018 0.000 0.856 141 R HN 0.067 nan 8.270 nan 0.000 0.436 142 A N 1.025 123.852 122.820 0.011 0.000 1.972 142 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 142 A C 2.293 179.892 177.584 0.025 0.000 1.169 142 A CA 1.633 53.681 52.037 0.018 0.000 0.635 142 A CB -0.485 18.530 19.000 0.025 0.000 0.810 142 A HN 0.408 nan 8.150 nan 0.000 0.446 143 A N -0.311 122.529 122.820 0.034 0.000 1.929 143 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 143 A C 2.121 179.743 177.584 0.065 0.000 1.176 143 A CA 1.224 53.292 52.037 0.051 0.000 0.628 143 A CB -0.496 18.547 19.000 0.072 0.000 0.816 143 A HN 0.454 nan 8.150 nan 0.000 0.444 144 L N -0.945 120.295 121.223 0.028 0.000 2.046 144 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 144 L C 2.908 179.900 176.870 0.202 0.000 1.077 144 L CA 1.456 56.357 54.840 0.102 0.000 0.747 144 L CB -0.485 41.463 42.059 -0.185 0.000 0.896 144 L HN 0.392 nan 8.230 nan 0.000 0.432 145 R N 0.205 120.754 120.500 0.081 0.000 2.073 145 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 145 R C 2.314 178.632 176.300 0.028 0.000 1.134 145 R CA 1.379 57.515 56.100 0.059 0.000 0.952 145 R CB -0.236 30.080 30.300 0.027 0.000 0.850 145 R HN 0.322 nan 8.270 nan 0.000 0.433 146 K N 0.308 120.724 120.400 0.027 0.000 2.103 146 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 146 K C 1.997 178.592 176.600 -0.009 0.000 1.048 146 K CA 1.421 57.714 56.287 0.010 0.000 0.930 146 K CB -0.110 32.401 32.500 0.019 0.000 0.716 146 K HN 0.165 nan 8.250 nan 0.000 0.444 147 A N 0.318 123.146 122.820 0.013 0.000 2.119 147 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 147 A C 1.275 178.707 177.584 -0.253 0.000 1.153 147 A CA 1.134 53.143 52.037 -0.046 0.000 0.692 147 A CB -0.210 18.845 19.000 0.092 0.000 0.799 147 A HN 0.422 nan 8.150 nan 0.000 0.458 148 G N -2.231 106.418 108.800 -0.251 0.000 2.237 148 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.153 148 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.153 148 G C -0.393 174.202 174.900 -0.509 0.000 1.039 148 G CA -0.337 44.557 45.100 -0.343 0.000 0.719 148 G HN 0.237 nan 8.290 nan 0.000 0.491 149 F N 1.625 121.550 119.950 -0.041 0.000 2.508 149 F HA 0.748 5.275 4.527 -0.000 0.000 0.325 149 F C 0.987 176.761 175.800 -0.043 0.000 1.090 149 F CA -0.465 57.507 58.000 -0.048 0.000 0.945 149 F CB 1.993 40.948 39.000 -0.075 0.000 1.156 149 F HN 0.291 nan 8.300 nan 0.000 0.463 150 S N 0.335 116.143 115.700 0.180 0.000 2.681 150 S HA 0.222 4.692 4.470 -0.000 0.000 0.270 150 S C 0.539 175.187 174.600 0.079 0.000 1.209 150 S CA -0.620 57.634 58.200 0.090 0.000 0.988 150 S CB 1.010 64.247 63.200 0.063 0.000 1.006 150 S HN 0.568 nan 8.310 nan 0.000 0.558 151 D N 0.469 120.898 120.400 0.047 0.000 2.149 151 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 151 D C 1.951 178.295 176.300 0.073 0.000 0.990 151 D CA 1.050 55.077 54.000 0.045 0.000 0.839 151 D CB -0.233 40.586 40.800 0.032 0.000 0.948 151 D HN 0.475 nan 8.370 nan 0.000 0.460 152 R N 1.038 121.573 120.500 0.058 0.000 2.115 152 R HA -0.072 4.268 4.340 -0.000 0.000 0.230 152 R C 1.071 177.441 176.300 0.116 0.000 1.111 152 R CA 1.156 57.297 56.100 0.069 0.000 0.976 152 R CB -0.572 29.732 30.300 0.006 0.000 0.870 152 R HN 0.088 nan 8.270 nan 0.000 0.445 153 D N -0.050 120.406 120.400 0.093 0.000 2.144 153 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 153 D C 1.936 178.203 176.300 -0.055 0.000 0.984 153 D CA 1.308 55.352 54.000 0.072 0.000 0.834 153 D CB -0.126 40.807 40.800 0.222 0.000 0.955 153 D HN 0.295 nan 8.370 nan 0.000 0.465 154 I N 0.382 120.920 120.570 -0.053 0.000 2.179 154 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 154 I C 2.509 178.606 176.117 -0.034 0.000 1.088 154 I CA 0.735 61.939 61.300 -0.160 0.000 1.357 154 I CB -0.187 37.716 38.000 -0.162 0.000 1.051 154 I HN 0.163 nan 8.210 nan 0.000 0.409 155 W N 2.514 123.765 121.300 -0.082 0.000 2.321 155 W HA -0.256 4.404 4.660 0.000 0.000 0.306 155 W C 1.776 178.269 176.519 -0.043 0.000 1.217 155 W CA 1.921 59.241 57.345 -0.043 0.000 1.257 155 W CB -0.319 29.121 29.460 -0.032 0.000 1.145 155 W HN 0.241 nan 8.180 nan 0.000 0.509 156 D N 0.291 120.783 120.400 0.153 0.000 2.162 156 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 156 D C 2.223 178.484 176.300 -0.064 0.000 0.967 156 D CA 1.433 55.470 54.000 0.061 0.000 0.840 156 D CB -0.553 40.299 40.800 0.086 0.000 0.972 156 D HN 0.251 nan 8.370 nan 0.000 0.482 157 I N 1.245 121.747 120.570 -0.113 0.000 2.226 157 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 157 I C 2.444 178.535 176.117 -0.044 0.000 1.100 157 I CA 1.066 62.290 61.300 -0.125 0.000 1.374 157 I CB -0.137 37.707 38.000 -0.260 0.000 1.057 157 I HN -0.079 nan 8.210 nan 0.000 0.413 158 A N -0.059 122.730 122.820 -0.052 0.000 1.897 158 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 158 A C 2.481 179.975 177.584 -0.150 0.000 1.181 158 A CA 1.948 53.970 52.037 -0.025 0.000 0.620 158 A CB -0.656 18.316 19.000 -0.047 0.000 0.821 158 A HN 0.367 nan 8.150 nan 0.000 0.443 159 S N -0.104 115.426 115.700 -0.284 0.000 2.368 159 S HA -0.126 4.345 4.470 -0.000 0.000 0.224 159 S C 2.053 176.610 174.600 -0.072 0.000 1.029 159 S CA 1.774 59.815 58.200 -0.264 0.000 0.988 159 S CB -0.629 62.349 63.200 -0.370 0.000 0.838 159 S HN 0.701 nan 8.310 nan 0.000 0.462 160 T N 2.710 117.241 114.554 -0.039 0.000 2.652 160 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 160 T C 2.174 177.001 174.700 0.212 0.000 1.039 160 T CA 1.379 63.530 62.100 0.086 0.000 1.153 160 T CB -0.619 68.273 68.868 0.040 0.000 0.863 160 T HN 0.474 nan 8.240 nan 0.000 0.428 161 A N 1.444 124.319 122.820 0.092 0.000 1.902 161 A HA 0.189 4.509 4.320 -0.000 0.000 0.217 161 A C 2.659 180.287 177.584 0.074 0.000 1.181 161 A CA 1.820 53.904 52.037 0.079 0.000 0.623 161 A CB -1.114 17.884 19.000 -0.004 0.000 0.818 161 A HN 0.521 nan 8.150 nan 0.000 0.443 162 A N -1.265 121.567 122.820 0.020 0.000 1.898 162 A HA -0.020 4.301 4.320 -0.000 0.000 0.216 162 A C 2.041 179.627 177.584 0.004 0.000 1.181 162 A CA 1.532 53.560 52.037 -0.015 0.000 0.620 162 A CB -0.699 18.262 19.000 -0.065 0.000 0.819 162 A HN 0.673 nan 8.150 nan 0.000 0.442 163 F N -0.360 119.525 119.950 -0.109 0.000 2.134 163 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 163 F C 1.750 177.364 175.800 -0.309 0.000 1.097 163 F CA 1.621 59.491 58.000 -0.218 0.000 1.264 163 F CB -0.328 38.483 39.000 -0.315 0.000 1.001 163 F HN 0.204 nan 8.300 nan 0.000 0.479 164 F N 0.429 120.395 119.950 0.027 0.000 2.407 164 F HA -0.093 4.434 4.527 0.000 0.000 0.299 164 F C 1.620 177.361 175.800 -0.098 0.000 1.097 164 F CA 0.472 58.433 58.000 -0.065 0.000 1.422 164 F CB -0.900 38.091 39.000 -0.015 0.000 1.067 164 F HN -0.113 nan 8.300 nan 0.000 0.539 168 N N 1.613 120.317 118.700 0.008 0.000 2.069 168 N HA -0.096 4.644 4.740 -0.000 0.000 0.191 168 N C 1.756 177.289 175.510 0.037 0.000 1.031 168 N CA 1.288 54.384 53.050 0.075 0.000 0.852 168 N CB -0.093 38.448 38.487 0.091 0.000 1.018 168 N HN 0.288 nan 8.380 nan 0.000 0.423 169 R N 0.489 120.987 120.500 -0.002 0.000 2.092 169 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 169 R C 2.228 178.518 176.300 -0.018 0.000 1.119 169 R CA 0.673 56.769 56.100 -0.006 0.000 0.970 169 R CB -0.248 30.040 30.300 -0.020 0.000 0.864 169 R HN 0.081 nan 8.270 nan 0.000 0.440 170 V N 1.018 120.909 119.914 -0.039 0.000 2.295 170 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 170 V C 2.446 178.509 176.094 -0.051 0.000 1.049 170 V CA 2.034 64.305 62.300 -0.049 0.000 1.024 170 V CB -0.750 31.044 31.823 -0.048 0.000 0.648 170 V HN 0.409 nan 8.190 nan 0.000 0.447 171 A N 0.019 122.814 122.820 -0.042 0.000 1.908 171 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 171 A C 2.413 180.019 177.584 0.037 0.000 1.181 171 A CA 2.393 54.419 52.037 -0.019 0.000 0.627 171 A CB -0.851 18.169 19.000 0.033 0.000 0.818 171 A HN 0.597 nan 8.150 nan 0.000 0.445 172 A N -0.379 122.470 122.820 0.048 0.000 1.898 172 A HA 0.205 4.525 4.320 -0.000 0.000 0.216 172 A C 2.496 180.098 177.584 0.029 0.000 1.181 172 A CA 2.002 54.074 52.037 0.059 0.000 0.620 172 A CB -0.960 18.076 19.000 0.059 0.000 0.819 172 A HN 1.069 nan 8.150 nan 0.000 0.442 173 A N 0.315 123.138 122.820 0.005 0.000 1.930 173 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 173 A C 1.974 179.545 177.584 -0.021 0.000 1.175 173 A CA 1.516 53.546 52.037 -0.012 0.000 0.627 173 A CB -0.606 18.378 19.000 -0.026 0.000 0.815 173 A HN 1.068 nan 8.150 nan 0.000 0.443 174 I N -4.829 115.724 120.570 -0.028 0.000 4.018 174 I HA 0.254 4.424 4.170 -0.000 0.000 0.337 174 I C 0.141 176.255 176.117 -0.006 0.000 1.327 174 I CA 0.080 61.356 61.300 -0.039 0.000 1.100 174 I CB -0.012 37.938 38.000 -0.083 0.000 1.025 174 I HN 0.193 nan 8.210 nan 0.000 0.396 178 P HA 0.091 nan 4.420 nan 0.000 0.272 178 P C -0.561 176.690 177.300 -0.082 0.000 1.230 178 P CA -0.426 62.439 63.100 -0.391 0.000 0.788 178 P CB 0.611 31.875 31.700 -0.727 0.000 0.949 179 N N 0.969 119.639 118.700 -0.050 0.000 2.458 179 N HA -0.032 4.708 4.740 -0.000 0.000 0.258 179 N C 0.978 176.386 175.510 -0.171 0.000 1.219 179 N CA 0.273 53.216 53.050 -0.178 0.000 0.902 179 N CB -0.181 38.011 38.487 -0.492 0.000 1.076 179 N HN 0.439 nan 8.380 nan 0.000 0.455 180 D N 1.361 121.722 120.400 -0.064 0.000 2.178 180 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 180 D C 0.844 177.144 176.300 0.000 0.000 0.980 180 D CA 1.158 55.202 54.000 0.072 0.000 0.842 180 D CB 0.205 41.057 40.800 0.087 0.000 0.948 180 D HN 0.533 nan 8.370 nan 0.000 0.472 181 E N -0.942 119.171 120.200 -0.144 0.000 2.209 181 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 181 E C 1.549 178.044 176.600 -0.175 0.000 0.993 181 E CA 0.658 56.956 56.400 -0.169 0.000 0.819 181 E CB -0.314 29.235 29.700 -0.252 0.000 0.745 181 E HN 0.479 nan 8.360 nan 0.000 0.477 182 Y N 0.102 120.275 120.300 -0.211 0.000 2.333 182 Y HA -0.189 4.361 4.550 -0.000 0.000 0.290 182 Y C 2.150 177.911 175.900 -0.232 0.000 1.144 182 Y CA 1.142 59.078 58.100 -0.275 0.000 1.228 182 Y CB -0.307 37.893 38.460 -0.433 0.000 0.985 182 Y HN 0.283 nan 8.280 nan 0.000 0.542 183 H N -1.003 118.127 119.070 0.099 0.000 2.395 183 H HA 0.158 4.714 4.556 0.000 0.000 0.299 183 H C 1.371 176.726 175.328 0.045 0.000 1.070 183 H CA 0.805 56.891 56.048 0.064 0.000 1.356 183 H CB -0.363 29.435 29.762 0.060 0.000 1.401 183 H HN 0.251 nan 8.280 nan 0.000 0.524 187 R N 0.000 120.516 120.500 0.027 0.000 2.786 187 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 187 R CA 0.000 56.117 56.100 0.028 0.000 0.921 187 R CB 0.000 30.320 30.300 0.033 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535