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 2a3x_1_B DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.308 175.328 -0.033 0.000 0.993 1 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 1 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 2 T N 0.946 115.544 114.554 0.073 0.000 2.893 2 T HA 0.216 4.566 4.350 -0.000 0.000 0.293 2 T C -0.393 174.275 174.700 -0.053 0.000 1.027 2 T CA -0.810 61.297 62.100 0.011 0.000 0.988 2 T CB 2.597 71.480 68.868 0.023 0.000 1.043 2 T HN 0.561 nan 8.240 nan 0.000 0.461 3 D N 1.257 121.618 120.400 -0.066 0.000 2.317 3 D HA 0.322 4.962 4.640 -0.000 0.000 0.252 3 D C -0.040 176.142 176.300 -0.197 0.000 1.174 3 D CA -0.357 53.582 54.000 -0.101 0.000 0.866 3 D CB 0.509 41.288 40.800 -0.036 0.000 1.127 3 D HN 0.190 nan 8.370 nan 0.000 0.467 4 L N 2.875 123.883 121.223 -0.358 0.000 3.017 4 L HA 0.257 4.597 4.340 -0.000 0.000 0.255 4 L C 0.185 176.955 176.870 -0.168 0.000 1.247 4 L CA -0.026 54.496 54.840 -0.530 0.000 1.038 4 L CB 0.036 41.286 42.059 -1.348 0.000 1.380 4 L HN 0.294 nan 8.230 nan 0.000 0.548 5 S N 0.553 116.255 115.700 0.004 0.000 2.498 5 S HA 0.383 4.853 4.470 -0.000 0.000 0.281 5 S C 1.281 175.937 174.600 0.094 0.000 1.265 5 S CA 0.540 58.829 58.200 0.149 0.000 1.071 5 S CB 0.243 63.508 63.200 0.109 0.000 0.894 5 S HN 0.673 nan 8.310 nan 0.000 0.491 6 G N 3.069 111.940 108.800 0.118 0.000 2.160 6 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.251 6 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.251 6 G C -0.147 174.765 174.900 0.020 0.000 1.008 6 G CA 0.071 45.189 45.100 0.030 0.000 0.724 6 G HN 0.552 nan 8.290 nan 0.000 0.514 7 K N -0.694 119.763 120.400 0.095 0.000 2.477 7 K HA 0.717 5.037 4.320 -0.000 0.000 0.255 7 K C -0.123 176.588 176.600 0.185 0.000 0.952 7 K CA -0.472 55.845 56.287 0.050 0.000 0.826 7 K CB 3.152 35.613 32.500 -0.065 0.000 1.331 7 K HN 0.622 nan 8.250 nan 0.000 0.437 8 V N -1.264 118.721 119.914 0.118 0.000 2.962 8 V HA 0.567 4.687 4.120 -0.000 0.000 0.313 8 V C -0.747 175.433 176.094 0.144 0.000 1.099 8 V CA -1.119 61.333 62.300 0.252 0.000 0.971 8 V CB 1.445 33.454 31.823 0.310 0.000 1.028 8 V HN 0.516 nan 8.190 nan 0.000 0.430 9 F N 2.444 122.570 119.950 0.294 0.000 2.434 9 F HA 0.523 5.050 4.527 -0.000 0.000 0.358 9 F C 0.386 176.205 175.800 0.032 0.000 1.136 9 F CA -0.355 57.679 58.000 0.055 0.000 1.157 9 F CB 1.399 40.458 39.000 0.098 0.000 1.167 9 F HN 0.504 nan 8.300 nan 0.000 0.539 10 V N 6.799 126.769 119.914 0.093 0.000 2.383 10 V HA 0.388 4.507 4.120 -0.000 0.000 0.275 10 V C -0.826 175.106 176.094 -0.271 0.000 1.036 10 V CA -0.514 61.797 62.300 0.018 0.000 0.889 10 V CB 0.333 32.169 31.823 0.021 0.000 0.985 10 V HN 0.441 nan 8.190 nan 0.000 0.459 11 F N 8.904 128.807 119.950 -0.078 0.000 2.335 11 F HA 0.494 5.020 4.527 -0.000 0.000 0.365 11 F C -1.540 174.080 175.800 -0.300 0.000 1.122 11 F CA -2.172 55.702 58.000 -0.210 0.000 1.151 11 F CB 1.340 40.205 39.000 -0.226 0.000 1.282 11 F HN 0.441 nan 8.300 nan 0.000 0.513 12 P HA 0.053 nan 4.420 nan 0.000 0.255 12 P C -0.616 176.626 177.300 -0.097 0.000 1.248 12 P CA 0.272 63.241 63.100 -0.217 0.000 0.807 12 P CB 0.362 31.829 31.700 -0.388 0.000 1.150 13 R N -1.468 119.004 120.500 -0.046 0.000 2.668 13 R HA 0.451 4.790 4.340 -0.000 0.000 0.272 13 R C -0.846 175.454 176.300 -0.000 0.000 1.019 13 R CA -0.874 55.243 56.100 0.029 0.000 0.894 13 R CB 1.026 31.429 30.300 0.170 0.000 1.228 13 R HN -0.259 nan 8.270 nan 0.000 0.460 14 E N 1.989 122.179 120.200 -0.017 0.000 2.366 14 E HA 0.178 4.528 4.350 -0.000 0.000 0.266 14 E C -0.877 175.735 176.600 0.020 0.000 1.015 14 E CA 0.218 56.606 56.400 -0.021 0.000 0.906 14 E CB 0.625 30.313 29.700 -0.021 0.000 0.979 14 E HN 0.708 nan 8.360 nan 0.000 0.443 15 S N 1.913 117.626 115.700 0.021 0.000 2.688 15 S HA 0.321 4.791 4.470 -0.000 0.000 0.275 15 S C -0.317 174.311 174.600 0.046 0.000 1.175 15 S CA -0.837 57.392 58.200 0.048 0.000 0.818 15 S CB 1.677 64.924 63.200 0.079 0.000 1.157 15 S HN 0.326 nan 8.310 nan 0.000 0.482 16 V N 0.585 120.546 119.914 0.078 0.000 3.432 16 V HA 0.219 4.338 4.120 -0.000 0.000 0.298 16 V C 1.066 177.277 176.094 0.195 0.000 1.464 16 V CA 1.233 63.605 62.300 0.121 0.000 1.046 16 V CB -0.013 31.882 31.823 0.120 0.000 0.887 16 V HN 1.128 nan 8.190 nan 0.000 0.441 17 T N -2.902 111.743 114.554 0.152 0.000 3.098 17 T HA 0.201 4.551 4.350 -0.000 0.000 0.246 17 T C 0.328 175.151 174.700 0.206 0.000 0.983 17 T CA -0.070 62.163 62.100 0.222 0.000 1.094 17 T CB -0.100 68.877 68.868 0.181 0.000 1.035 17 T HN 0.352 nan 8.240 nan 0.000 0.456 18 D N 4.017 124.501 120.400 0.141 0.000 2.412 18 D HA 0.227 4.867 4.640 -0.000 0.000 0.257 18 D C 0.266 176.674 176.300 0.179 0.000 1.217 18 D CA 0.442 54.537 54.000 0.158 0.000 0.897 18 D CB 0.133 41.043 40.800 0.183 0.000 1.132 18 D HN 0.692 nan 8.370 nan 0.000 0.493 19 H N -1.433 117.660 119.070 0.039 0.000 2.990 19 H HA 0.577 5.133 4.556 -0.000 0.000 0.336 19 H C -1.750 173.619 175.328 0.067 0.000 1.306 19 H CA -1.058 55.010 56.048 0.033 0.000 1.118 19 H CB 0.643 30.224 29.762 -0.302 0.000 1.856 19 H HN 0.057 nan 8.280 nan 0.000 0.538 20 V N 2.530 122.460 119.914 0.028 0.000 2.443 20 V HA 0.195 4.314 4.120 -0.000 0.000 0.293 20 V C -0.326 175.758 176.094 -0.016 0.000 1.021 20 V CA -0.928 61.272 62.300 -0.166 0.000 0.848 20 V CB 1.324 32.854 31.823 -0.488 0.000 0.998 20 V HN 0.663 nan 8.190 nan 0.000 0.424 21 N N 4.793 123.488 118.700 -0.007 0.000 2.472 21 N HA 0.412 5.152 4.740 -0.000 0.000 0.277 21 N C -1.088 174.470 175.510 0.079 0.000 1.081 21 N CA -0.492 52.600 53.050 0.070 0.000 0.973 21 N CB 1.998 40.524 38.487 0.065 0.000 1.105 21 N HN 0.283 nan 8.380 nan 0.000 0.470 22 L N 3.564 124.828 121.223 0.069 0.000 2.319 22 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 22 L C -0.016 176.893 176.870 0.065 0.000 1.005 22 L CA -0.549 54.355 54.840 0.107 0.000 0.828 22 L CB 0.915 43.066 42.059 0.153 0.000 1.227 22 L HN 0.397 nan 8.230 nan 0.000 0.415 23 I N 2.301 122.913 120.570 0.070 0.000 2.355 23 I HA 0.358 4.527 4.170 -0.000 0.000 0.288 23 I C 0.445 176.602 176.117 0.067 0.000 0.999 23 I CA -0.115 61.211 61.300 0.044 0.000 1.163 23 I CB 1.919 39.933 38.000 0.023 0.000 1.316 23 I HN 0.554 nan 8.210 nan 0.000 0.454 24 T N 6.020 120.614 114.554 0.068 0.000 2.888 24 T HA 0.469 4.818 4.350 -0.000 0.000 0.284 24 T C -1.916 172.823 174.700 0.064 0.000 1.017 24 T CA -2.030 60.118 62.100 0.081 0.000 1.022 24 T CB 1.498 70.436 68.868 0.116 0.000 1.013 24 T HN 0.397 nan 8.240 nan 0.000 0.465 25 P HA 0.117 nan 4.420 nan 0.000 0.269 25 P C 0.167 177.500 177.300 0.055 0.000 1.376 25 P CA -0.109 63.020 63.100 0.048 0.000 0.775 25 P CB -0.439 31.282 31.700 0.035 0.000 1.345 26 L N 0.447 121.713 121.223 0.071 0.000 2.418 26 L HA 0.077 4.416 4.340 -0.000 0.000 0.274 26 L C 1.186 178.095 176.870 0.064 0.000 1.135 26 L CA 0.442 55.333 54.840 0.084 0.000 0.870 26 L CB 0.478 42.612 42.059 0.125 0.000 1.154 26 L HN -0.187 nan 8.230 nan 0.000 0.462 27 E N 2.566 122.798 120.200 0.053 0.000 2.676 27 E HA 0.198 4.547 4.350 -0.000 0.000 0.225 27 E C -0.780 175.833 176.600 0.023 0.000 0.944 27 E CA -0.051 56.369 56.400 0.035 0.000 1.156 27 E CB 0.599 30.314 29.700 0.025 0.000 1.117 27 E HN 0.341 nan 8.360 nan 0.000 0.523 28 K N 1.192 121.612 120.400 0.032 0.000 2.259 28 K HA 0.434 4.754 4.320 -0.000 0.000 0.252 28 K C -2.735 173.879 176.600 0.023 0.000 0.936 28 K CA -2.328 53.963 56.287 0.007 0.000 0.810 28 K CB 1.364 33.870 32.500 0.010 0.000 1.143 28 K HN -0.129 nan 8.250 nan 0.000 0.427 29 P HA 0.009 nan 4.420 nan 0.000 0.265 29 P C -0.478 176.889 177.300 0.112 0.000 1.193 29 P CA -0.465 62.633 63.100 -0.004 0.000 0.765 29 P CB 0.338 31.918 31.700 -0.199 0.000 0.823 30 L N 3.617 124.955 121.223 0.192 0.000 2.313 30 L HA 0.151 4.491 4.340 -0.000 0.000 0.282 30 L C 1.360 178.513 176.870 0.472 0.000 1.092 30 L CA 0.506 55.504 54.840 0.264 0.000 0.831 30 L CB 0.324 42.446 42.059 0.104 0.000 1.159 30 L HN 0.480 nan 8.230 nan 0.000 0.442 31 Q N 2.837 122.915 119.800 0.462 0.000 2.252 31 Q HA 0.174 4.514 4.340 -0.000 0.000 0.195 31 Q C -0.200 176.013 176.000 0.356 0.000 0.974 31 Q CA 0.408 56.472 55.803 0.435 0.000 0.846 31 Q CB 0.610 29.569 28.738 0.367 0.000 0.943 31 Q HN 0.665 nan 8.270 nan 0.000 0.516 32 N N -0.132 118.751 118.700 0.305 0.000 2.335 32 N HA 0.430 5.169 4.740 -0.000 0.000 0.304 32 N C -1.088 174.674 175.510 0.420 0.000 1.135 32 N CA -0.231 52.958 53.050 0.232 0.000 0.817 32 N CB 1.941 40.473 38.487 0.076 0.000 1.294 32 N HN 0.140 nan 8.380 nan 0.000 0.497 33 F N -2.104 117.954 119.950 0.180 0.000 2.770 33 F HA 0.577 5.104 4.527 -0.000 0.000 0.313 33 F C -1.524 174.377 175.800 0.169 0.000 1.154 33 F CA -0.745 57.367 58.000 0.187 0.000 0.923 33 F CB 1.337 40.445 39.000 0.179 0.000 1.301 33 F HN 0.161 nan 8.300 nan 0.000 0.449 34 T N 2.899 117.666 114.554 0.355 0.000 2.971 34 T HA 0.618 4.968 4.350 -0.000 0.000 0.304 34 T C -1.857 173.104 174.700 0.436 0.000 1.038 34 T CA -0.408 61.844 62.100 0.253 0.000 1.007 34 T CB 1.723 70.697 68.868 0.176 0.000 1.055 34 T HN 0.863 nan 8.240 nan 0.000 0.451 35 L N 2.927 124.324 121.223 0.289 0.000 2.333 35 L HA 0.832 5.172 4.340 -0.000 0.000 0.280 35 L C -1.310 175.662 176.870 0.170 0.000 1.004 35 L CA -0.113 54.850 54.840 0.204 0.000 0.820 35 L CB 0.910 42.986 42.059 0.028 0.000 1.247 35 L HN 0.853 nan 8.230 nan 0.000 0.416 36 c N 5.050 123.798 118.600 0.247 0.000 2.609 36 c HA 0.872 5.442 4.570 -0.000 0.000 0.313 36 c C -0.752 173.466 174.090 0.213 0.000 1.175 36 c CA -0.824 55.572 56.329 0.111 0.000 1.434 36 c CB 0.821 43.507 42.510 0.292 0.000 2.005 36 c HN 0.801 nan 8.230 nan 0.000 0.471 37 F N 0.117 120.042 119.950 -0.041 0.000 2.877 37 F HA 0.770 5.296 4.527 -0.000 0.000 0.319 37 F C -1.047 174.781 175.800 0.047 0.000 1.174 37 F CA -1.233 56.763 58.000 -0.007 0.000 0.903 37 F CB 0.959 39.935 39.000 -0.040 0.000 1.357 37 F HN 0.394 nan 8.300 nan 0.000 0.472 38 R N 0.851 121.598 120.500 0.413 0.000 2.637 38 R HA 0.912 5.252 4.340 -0.000 0.000 0.291 38 R C -1.566 175.128 176.300 0.657 0.000 0.963 38 R CA -0.997 55.400 56.100 0.493 0.000 0.901 38 R CB 2.045 32.625 30.300 0.468 0.000 1.160 38 R HN 1.096 nan 8.270 nan 0.000 0.457 39 A N 2.364 125.531 122.820 0.577 0.000 2.488 39 A HA 0.488 4.808 4.320 -0.000 0.000 0.298 39 A C -2.171 175.500 177.584 0.145 0.000 1.044 39 A CA -0.465 51.826 52.037 0.423 0.000 0.693 39 A CB 1.490 20.740 19.000 0.417 0.000 1.272 39 A HN 0.635 nan 8.150 nan 0.000 0.402 40 Y N 1.830 121.957 120.300 -0.288 0.000 2.315 40 Y HA 0.650 5.200 4.550 -0.000 0.000 0.324 40 Y C -0.455 175.300 175.900 -0.242 0.000 1.062 40 Y CA -0.671 57.092 58.100 -0.562 0.000 1.159 40 Y CB 1.686 39.148 38.460 -1.664 0.000 1.145 40 Y HN 1.238 nan 8.280 nan 0.000 0.442 41 S N 3.203 118.753 115.700 -0.249 0.000 2.533 41 S HA 0.405 4.875 4.470 -0.000 0.000 0.271 41 S C -0.965 173.492 174.600 -0.237 0.000 1.143 41 S CA -0.500 57.505 58.200 -0.325 0.000 0.891 41 S CB 1.175 64.274 63.200 -0.169 0.000 1.105 41 S HN 0.667 nan 8.310 nan 0.000 0.468 42 D N 2.403 122.621 120.400 -0.304 0.000 2.491 42 D HA 0.245 4.884 4.640 -0.000 0.000 0.228 42 D C 0.166 176.511 176.300 0.074 0.000 1.183 42 D CA -0.441 53.436 54.000 -0.205 0.000 0.827 42 D CB -0.007 40.582 40.800 -0.350 0.000 0.989 42 D HN 0.303 nan 8.370 nan 0.000 0.494 43 L N 0.714 121.971 121.223 0.057 0.000 2.410 43 L HA 0.211 4.550 4.340 -0.000 0.000 0.273 43 L C 1.385 178.418 176.870 0.271 0.000 1.152 43 L CA 0.251 55.134 54.840 0.072 0.000 0.855 43 L CB 1.365 43.307 42.059 -0.195 0.000 1.129 43 L HN 0.083 nan 8.230 nan 0.000 0.463 44 S N 3.431 119.236 115.700 0.175 0.000 2.483 44 S HA 0.149 4.618 4.470 -0.000 0.000 0.221 44 S C 0.884 175.463 174.600 -0.035 0.000 1.030 44 S CA -0.039 58.159 58.200 -0.003 0.000 0.925 44 S CB 0.102 63.312 63.200 0.018 0.000 0.795 44 S HN 0.755 nan 8.310 nan 0.000 0.511 45 R N 0.891 121.418 120.500 0.045 0.000 2.580 45 R HA 0.738 5.078 4.340 -0.000 0.000 0.267 45 R C 0.137 176.479 176.300 0.070 0.000 1.125 45 R CA -0.130 55.991 56.100 0.035 0.000 1.188 45 R CB 0.040 30.368 30.300 0.046 0.000 1.155 45 R HN 0.085 nan 8.270 nan 0.000 0.586 46 A N 0.757 123.577 122.820 0.001 0.000 2.498 46 A HA 0.345 4.665 4.320 -0.000 0.000 0.239 46 A C -0.824 176.744 177.584 -0.027 0.000 1.068 46 A CA -0.089 51.872 52.037 -0.126 0.000 0.766 46 A CB -0.444 18.538 19.000 -0.031 0.000 1.003 46 A HN 0.727 nan 8.150 nan 0.000 0.497 47 Y N -0.432 119.675 120.300 -0.321 0.000 2.638 47 Y HA 0.715 5.265 4.550 -0.000 0.000 0.335 47 Y C -0.226 175.500 175.900 -0.290 0.000 1.155 47 Y CA -0.820 57.179 58.100 -0.168 0.000 1.046 47 Y CB 0.875 39.344 38.460 0.015 0.000 1.303 47 Y HN 0.578 nan 8.280 nan 0.000 0.460 48 S N 1.625 117.445 115.700 0.201 0.000 2.462 48 S HA 0.459 4.928 4.470 -0.000 0.000 0.294 48 S C -0.001 174.703 174.600 0.174 0.000 1.144 48 S CA -0.651 57.688 58.200 0.233 0.000 1.088 48 S CB 0.652 64.034 63.200 0.304 0.000 1.009 48 S HN 0.705 nan 8.310 nan 0.000 0.484 49 L N 3.444 124.754 121.223 0.146 0.000 2.189 49 L HA 0.472 4.811 4.340 -0.000 0.000 0.199 49 L C 0.244 177.101 176.870 -0.021 0.000 1.074 49 L CA 1.184 56.022 54.840 -0.003 0.000 0.783 49 L CB -0.720 41.477 42.059 0.229 0.000 0.955 49 L HN 0.784 nan 8.230 nan 0.000 0.460 50 F N -0.068 119.879 119.950 -0.006 0.000 2.617 50 F HA 0.415 4.941 4.527 -0.000 0.000 0.325 50 F C -0.218 175.654 175.800 0.120 0.000 1.179 50 F CA -0.554 57.449 58.000 0.005 0.000 0.965 50 F CB 1.555 40.570 39.000 0.024 0.000 1.232 50 F HN -0.272 nan 8.300 nan 0.000 0.461 51 S N 5.623 121.090 115.700 -0.389 0.000 2.451 51 S HA 0.514 4.983 4.470 -0.000 0.000 0.301 51 S C -1.816 172.572 174.600 -0.353 0.000 1.116 51 S CA -0.280 57.791 58.200 -0.216 0.000 1.093 51 S CB 0.664 63.806 63.200 -0.095 0.000 1.017 51 S HN 0.601 nan 8.310 nan 0.000 0.482 52 Y N 4.673 124.841 120.300 -0.219 0.000 2.349 52 Y HA 0.532 5.082 4.550 -0.000 0.000 0.324 52 Y C -0.915 174.972 175.900 -0.021 0.000 1.005 52 Y CA -0.653 57.370 58.100 -0.128 0.000 1.240 52 Y CB 0.857 39.334 38.460 0.027 0.000 1.117 52 Y HN 0.730 nan 8.280 nan 0.000 0.463 53 N N 2.194 120.857 118.700 -0.063 0.000 2.238 53 N HA 0.669 5.408 4.740 -0.000 0.000 0.302 53 N C -1.092 174.446 175.510 0.047 0.000 1.072 53 N CA -0.484 52.590 53.050 0.041 0.000 0.792 53 N CB 1.964 40.485 38.487 0.056 0.000 1.425 53 N HN 0.574 nan 8.380 nan 0.000 0.478 54 T N -1.858 112.738 114.554 0.070 0.000 2.926 54 T HA 0.375 4.724 4.350 -0.000 0.000 0.289 54 T C -0.305 174.248 174.700 -0.245 0.000 1.054 54 T CA -0.856 61.236 62.100 -0.013 0.000 1.015 54 T CB 1.102 69.968 68.868 -0.004 0.000 1.167 54 T HN 0.370 nan 8.240 nan 0.000 0.526 55 Q N 0.084 119.517 119.800 -0.612 0.000 2.239 55 Q HA 0.369 4.708 4.340 -0.000 0.000 0.286 55 Q C 1.437 177.256 176.000 -0.301 0.000 1.102 55 Q CA 1.523 56.894 55.803 -0.720 0.000 0.936 55 Q CB -0.543 27.775 28.738 -0.700 0.000 1.127 55 Q HN 1.258 nan 8.270 nan 0.000 0.380 56 G N 3.633 112.304 108.800 -0.214 0.000 2.184 56 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 56 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 56 G C -0.142 174.723 174.900 -0.058 0.000 0.975 56 G CA -0.021 45.015 45.100 -0.107 0.000 0.642 56 G HN 0.509 nan 8.290 nan 0.000 0.536 57 R N 0.752 121.221 120.500 -0.051 0.000 2.393 57 R HA 0.485 4.825 4.340 -0.000 0.000 0.315 57 R C -0.933 175.373 176.300 0.010 0.000 0.952 57 R CA -0.848 55.252 56.100 -0.000 0.000 0.842 57 R CB 1.246 31.566 30.300 0.034 0.000 1.163 57 R HN 0.376 nan 8.270 nan 0.000 0.450 58 D N 1.551 121.952 120.400 0.001 0.000 2.255 58 D HA 0.105 4.744 4.640 -0.000 0.000 0.249 58 D C -0.102 176.186 176.300 -0.018 0.000 1.078 58 D CA -0.036 53.952 54.000 -0.021 0.000 0.896 58 D CB 0.639 41.408 40.800 -0.052 0.000 1.194 58 D HN 0.302 nan 8.370 nan 0.000 0.429 59 N N 2.449 121.130 118.700 -0.031 0.000 2.698 59 N HA -0.245 4.495 4.740 -0.000 0.000 0.258 59 N C 0.520 176.064 175.510 0.057 0.000 0.978 59 N CA 0.726 53.757 53.050 -0.031 0.000 0.777 59 N CB -0.673 37.673 38.487 -0.235 0.000 0.907 59 N HN 0.620 nan 8.380 nan 0.000 0.543 60 E N -0.038 120.236 120.200 0.123 0.000 2.118 60 E HA -0.046 4.303 4.350 -0.000 0.000 0.195 60 E C 0.481 177.133 176.600 0.086 0.000 0.992 60 E CA 1.043 57.535 56.400 0.152 0.000 0.804 60 E CB 0.161 30.012 29.700 0.253 0.000 0.741 60 E HN 0.510 nan 8.360 nan 0.000 0.458 61 L N -0.191 121.112 121.223 0.133 0.000 2.562 61 L HA 0.502 4.842 4.340 -0.000 0.000 0.266 61 L C -2.135 174.889 176.870 0.257 0.000 0.949 61 L CA -0.718 54.170 54.840 0.080 0.000 0.879 61 L CB 1.745 43.654 42.059 -0.251 0.000 1.278 61 L HN -0.013 nan 8.230 nan 0.000 0.404 62 L N 5.436 126.847 121.223 0.313 0.000 2.476 62 L HA 0.697 5.037 4.340 -0.000 0.000 0.269 62 L C -1.266 175.886 176.870 0.471 0.000 0.965 62 L CA -0.385 54.687 54.840 0.388 0.000 0.845 62 L CB 2.307 44.555 42.059 0.315 0.000 1.259 62 L HN 0.434 nan 8.230 nan 0.000 0.403 63 V N 5.150 125.377 119.914 0.522 0.000 2.348 63 V HA 0.350 4.470 4.120 -0.000 0.000 0.270 63 V C -0.876 175.525 176.094 0.511 0.000 1.037 63 V CA -0.422 62.197 62.300 0.532 0.000 0.872 63 V CB 0.685 32.853 31.823 0.575 0.000 1.002 63 V HN 0.612 nan 8.190 nan 0.000 0.464 64 Y N 4.090 124.574 120.300 0.306 0.000 2.477 64 Y HA 0.548 5.098 4.550 -0.001 0.000 0.347 64 Y C -0.168 175.744 175.900 0.020 0.000 0.981 64 Y CA -1.179 57.023 58.100 0.170 0.000 1.033 64 Y CB 2.060 40.664 38.460 0.241 0.000 1.245 64 Y HN 0.518 nan 8.280 nan 0.000 0.455 65 K N 4.901 124.878 120.400 -0.705 0.000 2.449 65 K HA 0.221 4.541 4.320 -0.000 0.000 0.257 65 K C 0.349 176.436 176.600 -0.855 0.000 0.989 65 K CA -0.364 55.452 56.287 -0.785 0.000 0.916 65 K CB 0.953 32.855 32.500 -0.996 0.000 1.136 65 K HN 0.825 nan 8.250 nan 0.000 0.439 66 E N 3.168 123.102 120.200 -0.443 0.000 2.031 66 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 66 E C 0.583 177.024 176.600 -0.266 0.000 0.994 66 E CA 1.432 57.706 56.400 -0.211 0.000 0.800 66 E CB 0.242 29.913 29.700 -0.050 0.000 0.752 66 E HN 0.635 nan 8.360 nan 0.000 0.447 67 R N -1.214 119.096 120.500 -0.318 0.000 3.006 67 R HA 0.456 4.796 4.340 -0.000 0.000 0.261 67 R C -0.586 175.499 176.300 -0.358 0.000 1.113 67 R CA -0.779 55.146 56.100 -0.292 0.000 0.973 67 R CB 0.706 30.882 30.300 -0.207 0.000 1.341 67 R HN -0.211 nan 8.270 nan 0.000 0.437 68 V N 1.268 120.988 119.914 -0.323 0.000 2.521 68 V HA 0.312 4.432 4.120 -0.000 0.000 0.286 68 V C 1.173 177.126 176.094 -0.236 0.000 1.034 68 V CA 1.383 63.504 62.300 -0.300 0.000 1.045 68 V CB 0.374 31.981 31.823 -0.360 0.000 0.974 68 V HN 1.044 nan 8.190 nan 0.000 0.480 69 G N 3.975 112.638 108.800 -0.230 0.000 2.182 69 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.248 69 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.248 69 G C -0.100 174.674 174.900 -0.209 0.000 1.042 69 G CA 0.239 45.252 45.100 -0.146 0.000 0.775 69 G HN 0.753 nan 8.290 nan 0.000 0.501 70 E N -0.757 119.191 120.200 -0.419 0.000 2.378 70 E HA 0.379 4.729 4.350 -0.000 0.000 0.282 70 E C -1.331 174.943 176.600 -0.543 0.000 0.910 70 E CA -0.603 55.581 56.400 -0.359 0.000 0.816 70 E CB 1.060 30.608 29.700 -0.254 0.000 1.359 70 E HN 0.272 nan 8.360 nan 0.000 0.397 71 Y N 0.880 120.954 120.300 -0.376 0.000 2.342 71 Y HA 0.340 4.889 4.550 -0.001 0.000 0.338 71 Y C 0.392 176.029 175.900 -0.438 0.000 0.965 71 Y CA -0.410 57.404 58.100 -0.476 0.000 1.159 71 Y CB 1.805 39.795 38.460 -0.782 0.000 1.157 71 Y HN 0.237 nan 8.280 nan 0.000 0.486 72 S N 3.615 119.338 115.700 0.039 0.000 2.608 72 S HA 0.647 5.117 4.470 -0.000 0.000 0.291 72 S C -1.314 173.496 174.600 0.351 0.000 1.146 72 S CA -0.656 57.620 58.200 0.126 0.000 1.043 72 S CB 1.321 64.543 63.200 0.037 0.000 1.037 72 S HN 0.513 nan 8.310 nan 0.000 0.520 73 L N 2.823 124.188 121.223 0.236 0.000 2.404 73 L HA 0.524 4.863 4.340 -0.000 0.000 0.272 73 L C -2.020 174.852 176.870 0.002 0.000 0.980 73 L CA -0.341 54.625 54.840 0.211 0.000 0.836 73 L CB 0.827 43.003 42.059 0.195 0.000 1.238 73 L HN 0.594 nan 8.230 nan 0.000 0.408 74 Y N 5.878 126.248 120.300 0.117 0.000 2.326 74 Y HA 0.579 5.128 4.550 -0.000 0.000 0.337 74 Y C -0.021 175.867 175.900 -0.020 0.000 1.023 74 Y CA -0.438 57.685 58.100 0.039 0.000 1.143 74 Y CB 1.319 39.792 38.460 0.022 0.000 1.183 74 Y HN 0.325 nan 8.280 nan 0.000 0.485 75 I N 3.122 123.720 120.570 0.048 0.000 2.476 75 I HA 0.240 4.410 4.170 -0.000 0.000 0.281 75 I C 0.576 176.567 176.117 -0.209 0.000 1.040 75 I CA -0.575 60.630 61.300 -0.158 0.000 1.094 75 I CB 1.217 38.929 38.000 -0.480 0.000 1.219 75 I HN 0.861 nan 8.210 nan 0.000 0.450 76 G N 6.315 115.048 108.800 -0.112 0.000 2.338 76 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.296 76 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.296 76 G C 0.992 175.850 174.900 -0.069 0.000 1.040 76 G CA 0.953 45.973 45.100 -0.134 0.000 1.004 76 G HN 0.862 nan 8.290 nan 0.000 0.509 77 R N -2.451 118.079 120.500 0.050 0.000 3.769 77 R HA -0.198 4.142 4.340 -0.000 0.000 0.443 77 R C 1.062 177.514 176.300 0.254 0.000 0.647 77 R CA 1.741 57.910 56.100 0.114 0.000 1.563 77 R CB -1.587 28.755 30.300 0.071 0.000 2.174 77 R HN 0.774 nan 8.270 nan 0.000 0.403 78 H N 0.851 119.929 119.070 0.014 0.000 2.757 78 H HA 0.245 4.801 4.556 -0.000 0.000 0.370 78 H C 0.241 175.586 175.328 0.029 0.000 1.172 78 H CA 0.383 56.431 56.048 -0.000 0.000 1.426 78 H CB 0.822 30.531 29.762 -0.089 0.000 1.438 78 H HN 0.027 nan 8.280 nan 0.000 0.612 79 K N 1.718 122.121 120.400 0.004 0.000 2.468 79 K HA 0.394 4.713 4.320 -0.000 0.000 0.252 79 K C -1.587 174.939 176.600 -0.123 0.000 0.932 79 K CA -0.693 55.465 56.287 -0.214 0.000 0.794 79 K CB 1.614 33.910 32.500 -0.339 0.000 1.241 79 K HN 0.411 nan 8.250 nan 0.000 0.428 80 V N -0.608 119.244 119.914 -0.105 0.000 2.876 80 V HA 0.714 4.834 4.120 -0.000 0.000 0.312 80 V C -0.914 175.193 176.094 0.022 0.000 1.085 80 V CA -0.597 61.702 62.300 -0.002 0.000 0.945 80 V CB 1.793 33.668 31.823 0.087 0.000 1.017 80 V HN 0.759 nan 8.190 nan 0.000 0.428 81 T N 2.185 116.749 114.554 0.016 0.000 2.916 81 T HA 0.675 5.025 4.350 -0.000 0.000 0.298 81 T C -0.533 174.149 174.700 -0.030 0.000 1.031 81 T CA -0.449 61.639 62.100 -0.020 0.000 0.993 81 T CB 1.789 70.618 68.868 -0.065 0.000 1.045 81 T HN 0.858 nan 8.240 nan 0.000 0.454 82 S N 1.689 117.325 115.700 -0.107 0.000 2.526 82 S HA 0.573 5.043 4.470 -0.000 0.000 0.293 82 S C -0.734 173.779 174.600 -0.145 0.000 1.092 82 S CA -0.945 57.191 58.200 -0.108 0.000 0.980 82 S CB 1.253 64.408 63.200 -0.075 0.000 1.048 82 S HN 0.556 nan 8.310 nan 0.000 0.483 83 K N 1.184 121.526 120.400 -0.098 0.000 2.123 83 K HA 0.833 5.152 4.320 -0.000 0.000 0.248 83 K C -1.077 175.486 176.600 -0.061 0.000 0.969 83 K CA -0.792 55.443 56.287 -0.086 0.000 0.882 83 K CB 1.825 34.280 32.500 -0.075 0.000 1.080 83 K HN 0.278 nan 8.250 nan 0.000 0.441 84 V N 2.175 122.068 119.914 -0.035 0.000 3.178 84 V HA 0.347 4.466 4.120 -0.000 0.000 0.302 84 V C -1.442 174.652 176.094 -0.001 0.000 1.262 84 V CA -0.947 61.343 62.300 -0.016 0.000 1.030 84 V CB 2.091 33.912 31.823 -0.004 0.000 1.074 84 V HN 0.658 nan 8.190 nan 0.000 0.438 85 I N 4.400 124.970 120.570 0.001 0.000 2.452 85 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 85 I C -0.032 176.110 176.117 0.040 0.000 1.079 85 I CA 0.473 61.781 61.300 0.014 0.000 1.387 85 I CB 0.626 38.631 38.000 0.007 0.000 1.404 85 I HN 0.794 nan 8.210 nan 0.000 0.522 86 E N 6.427 126.663 120.200 0.060 0.000 2.392 86 E HA 0.465 4.814 4.350 -0.000 0.000 0.279 86 E C -1.650 175.021 176.600 0.118 0.000 0.964 86 E CA -1.256 55.202 56.400 0.097 0.000 0.777 86 E CB 1.369 31.152 29.700 0.138 0.000 1.249 86 E HN 0.235 nan 8.360 nan 0.000 0.449 87 K N 1.289 121.770 120.400 0.134 0.000 2.154 87 K HA 0.482 4.802 4.320 -0.000 0.000 0.264 87 K C -1.011 175.733 176.600 0.239 0.000 1.008 87 K CA -0.611 55.767 56.287 0.152 0.000 0.937 87 K CB 0.941 33.506 32.500 0.108 0.000 1.002 87 K HN 0.556 nan 8.250 nan 0.000 0.469 88 F N 2.881 122.868 119.950 0.062 0.000 2.562 88 F HA 0.341 4.868 4.527 -0.000 0.000 0.319 88 F C -2.431 173.404 175.800 0.059 0.000 1.154 88 F CA -2.003 56.036 58.000 0.066 0.000 0.931 88 F CB 1.218 40.245 39.000 0.046 0.000 1.198 88 F HN 0.417 nan 8.300 nan 0.000 0.444 89 P HA 0.814 nan 4.420 nan 0.000 0.284 89 P C -1.822 175.485 177.300 0.012 0.000 1.258 89 P CA -0.575 62.249 63.100 -0.460 0.000 0.824 89 P CB 1.851 33.186 31.700 -0.610 0.000 1.038 90 A N 2.030 124.960 122.820 0.184 0.000 2.594 90 A HA 0.630 4.950 4.320 -0.000 0.000 0.296 90 A C -3.082 174.619 177.584 0.194 0.000 1.061 90 A CA -1.217 50.919 52.037 0.164 0.000 0.689 90 A CB 0.733 19.806 19.000 0.122 0.000 1.280 90 A HN 0.372 nan 8.150 nan 0.000 0.406 91 P HA 0.413 nan 4.420 nan 0.000 0.271 91 P C -0.658 176.758 177.300 0.193 0.000 1.218 91 P CA -0.143 62.945 63.100 -0.020 0.000 0.780 91 P CB 1.063 32.701 31.700 -0.103 0.000 0.901 92 V N 2.453 122.525 119.914 0.263 0.000 2.876 92 V HA 0.348 4.468 4.120 -0.000 0.000 0.312 92 V C -1.126 175.149 176.094 0.302 0.000 1.085 92 V CA -0.696 61.761 62.300 0.262 0.000 0.945 92 V CB 1.951 33.917 31.823 0.238 0.000 1.017 92 V HN 0.610 nan 8.190 nan 0.000 0.428 93 H N 6.230 125.374 119.070 0.123 0.000 2.595 93 H HA 0.493 5.048 4.556 -0.000 0.000 0.313 93 H C -1.106 174.136 175.328 -0.144 0.000 1.023 93 H CA -0.451 55.636 56.048 0.065 0.000 1.218 93 H CB 1.183 31.078 29.762 0.222 0.000 1.403 93 H HN 0.549 nan 8.280 nan 0.000 0.477 94 I N 5.175 125.341 120.570 -0.673 0.000 2.336 94 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 94 I C -0.243 175.411 176.117 -0.771 0.000 0.991 94 I CA -0.410 60.440 61.300 -0.750 0.000 1.227 94 I CB 1.202 38.661 38.000 -0.901 0.000 1.366 94 I HN 0.486 nan 8.210 nan 0.000 0.466 95 c N 5.846 124.230 118.600 -0.359 0.000 2.482 95 c HA 0.663 5.233 4.570 -0.000 0.000 0.317 95 c C -0.451 173.603 174.090 -0.059 0.000 1.197 95 c CA -0.625 55.589 56.329 -0.192 0.000 1.432 95 c CB 1.649 44.089 42.510 -0.117 0.000 2.062 95 c HN 0.567 nan 8.230 nan 0.000 0.471 96 V N 5.276 125.119 119.914 -0.118 0.000 2.569 96 V HA 0.808 4.927 4.120 -0.000 0.000 0.301 96 V C -0.356 175.628 176.094 -0.183 0.000 1.044 96 V CA 0.095 62.234 62.300 -0.267 0.000 0.874 96 V CB 2.103 33.640 31.823 -0.477 0.000 1.002 96 V HN 1.025 nan 8.190 nan 0.000 0.424 97 S N 5.326 120.898 115.700 -0.213 0.000 2.513 97 S HA 0.807 5.277 4.470 -0.000 0.000 0.299 97 S C -1.376 173.037 174.600 -0.312 0.000 1.087 97 S CA -0.690 57.337 58.200 -0.288 0.000 1.012 97 S CB 1.812 64.908 63.200 -0.175 0.000 1.044 97 S HN 1.057 nan 8.310 nan 0.000 0.485 98 W N 1.728 122.549 121.300 -0.798 0.000 2.957 98 W HA 0.567 5.227 4.660 -0.000 0.000 0.336 98 W C -1.007 175.292 176.519 -0.366 0.000 1.087 98 W CA -0.427 56.580 57.345 -0.563 0.000 1.235 98 W CB 1.492 30.605 29.460 -0.578 0.000 1.399 98 W HN 0.872 nan 8.180 nan 0.000 0.480 99 E N 2.756 122.398 120.200 -0.929 0.000 2.191 99 E HA 0.222 4.571 4.350 -0.000 0.000 0.278 99 E C 0.439 176.138 176.600 -1.502 0.000 0.972 99 E CA -0.123 55.755 56.400 -0.869 0.000 0.804 99 E CB 2.220 31.622 29.700 -0.497 0.000 1.110 99 E HN 0.428 nan 8.360 nan 0.000 0.394 100 S N 1.657 116.718 115.700 -1.065 0.000 2.388 100 S HA -0.110 4.360 4.470 -0.000 0.000 0.223 100 S C 1.596 175.912 174.600 -0.473 0.000 1.034 100 S CA 1.546 59.206 58.200 -0.900 0.000 0.963 100 S CB 0.034 62.995 63.200 -0.399 0.000 0.827 100 S HN 0.582 nan 8.310 nan 0.000 0.481 101 S N 1.619 117.111 115.700 -0.348 0.000 2.368 101 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 101 S C 2.059 176.545 174.600 -0.191 0.000 1.030 101 S CA 1.486 59.558 58.200 -0.213 0.000 0.999 101 S CB -0.668 62.438 63.200 -0.157 0.000 0.844 101 S HN 0.722 nan 8.310 nan 0.000 0.459 102 S N 0.128 115.683 115.700 -0.243 0.000 2.502 102 S HA 0.475 4.945 4.470 -0.000 0.000 0.215 102 S C 1.650 176.143 174.600 -0.178 0.000 1.009 102 S CA 0.485 58.577 58.200 -0.180 0.000 0.908 102 S CB -0.158 62.944 63.200 -0.162 0.000 0.801 102 S HN 1.167 nan 8.310 nan 0.000 0.505 103 G N 1.536 110.149 108.800 -0.311 0.000 2.168 103 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.263 103 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.263 103 G C 0.011 174.847 174.900 -0.107 0.000 0.977 103 G CA 0.229 45.227 45.100 -0.170 0.000 0.659 103 G HN 0.512 nan 8.290 nan 0.000 0.533 104 I N 1.643 122.066 120.570 -0.245 0.000 2.436 104 I HA 0.484 4.654 4.170 -0.000 0.000 0.289 104 I C 1.002 177.079 176.117 -0.066 0.000 1.083 104 I CA -0.288 60.947 61.300 -0.107 0.000 1.372 104 I CB 0.527 38.460 38.000 -0.112 0.000 1.408 104 I HN 0.357 nan 8.210 nan 0.000 0.516 105 A N 6.903 129.788 122.820 0.108 0.000 2.276 105 A HA 0.405 4.725 4.320 -0.000 0.000 0.300 105 A C 0.178 177.757 177.584 -0.010 0.000 1.235 105 A CA -0.531 51.567 52.037 0.102 0.000 0.867 105 A CB 0.309 19.397 19.000 0.147 0.000 1.137 105 A HN 0.738 nan 8.150 nan 0.000 0.527 106 E N 1.550 121.709 120.200 -0.068 0.000 2.134 106 E HA 0.474 4.824 4.350 -0.000 0.000 0.278 106 E C -1.671 174.906 176.600 -0.039 0.000 0.959 106 E CA -0.180 56.221 56.400 0.002 0.000 0.783 106 E CB 0.998 30.786 29.700 0.147 0.000 1.095 106 E HN 0.545 nan 8.360 nan 0.000 0.399 107 F N 3.016 122.954 119.950 -0.021 0.000 2.444 107 F HA 0.415 4.942 4.527 -0.001 0.000 0.342 107 F C -0.988 174.707 175.800 -0.175 0.000 1.121 107 F CA -0.498 57.483 58.000 -0.031 0.000 0.997 107 F CB 0.923 39.884 39.000 -0.065 0.000 1.130 107 F HN 0.410 nan 8.300 nan 0.000 0.454 108 W N 6.214 127.561 121.300 0.078 0.000 2.619 108 W HA 0.629 5.288 4.660 -0.000 0.000 0.327 108 W C -1.314 175.135 176.519 -0.117 0.000 1.027 108 W CA -0.609 56.714 57.345 -0.036 0.000 1.233 108 W CB 1.331 30.753 29.460 -0.063 0.000 1.370 108 W HN 0.029 nan 8.180 nan 0.000 0.453 109 I N 4.652 125.237 120.570 0.024 0.000 2.418 109 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 109 I C 0.303 176.365 176.117 -0.092 0.000 1.008 109 I CA -1.044 60.202 61.300 -0.089 0.000 1.104 109 I CB 1.433 39.340 38.000 -0.154 0.000 1.264 109 I HN 0.586 nan 8.210 nan 0.000 0.438 110 N N 5.000 123.608 118.700 -0.155 0.000 2.708 110 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 110 N C 1.145 176.153 175.510 -0.836 0.000 1.097 110 N CA 1.264 54.001 53.050 -0.520 0.000 0.710 110 N CB -0.770 37.602 38.487 -0.192 0.000 1.032 110 N HN 1.145 nan 8.380 nan 0.000 0.551 111 G N -2.474 106.042 108.800 -0.473 0.000 2.199 111 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.254 111 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.254 111 G C 0.191 175.184 174.900 0.155 0.000 0.982 111 G CA 0.752 45.758 45.100 -0.157 0.000 0.632 111 G HN 0.519 nan 8.290 nan 0.000 0.529 112 T N 3.464 118.037 114.554 0.032 0.000 2.837 112 T HA 0.585 4.934 4.350 -0.000 0.000 0.285 112 T C -2.358 172.215 174.700 -0.212 0.000 0.984 112 T CA -0.998 61.078 62.100 -0.040 0.000 1.049 112 T CB 2.568 71.390 68.868 -0.077 0.000 0.947 112 T HN 0.204 nan 8.240 nan 0.000 0.472 113 P HA 0.353 nan 4.420 nan 0.000 0.285 113 P C -0.616 176.367 177.300 -0.529 0.000 1.259 113 P CA -0.504 61.958 63.100 -1.064 0.000 0.794 113 P CB 0.811 31.728 31.700 -1.304 0.000 0.940 114 L N 2.147 123.111 121.223 -0.431 0.000 2.400 114 L HA 0.425 4.765 4.340 -0.000 0.000 0.264 114 L C 0.577 177.346 176.870 -0.169 0.000 1.061 114 L CA -1.647 53.066 54.840 -0.211 0.000 0.799 114 L CB 0.695 42.691 42.059 -0.105 0.000 1.240 114 L HN 0.068 nan 8.230 nan 0.000 0.461 115 V N 1.478 121.334 119.914 -0.097 0.000 2.539 115 V HA -0.085 4.035 4.120 -0.000 0.000 0.300 115 V C 0.669 176.749 176.094 -0.023 0.000 1.019 115 V CA 0.182 62.444 62.300 -0.064 0.000 1.160 115 V CB -0.346 31.451 31.823 -0.043 0.000 0.901 115 V HN 0.593 nan 8.190 nan 0.000 0.481 116 K N 5.340 125.716 120.400 -0.039 0.000 2.448 116 K HA 0.198 4.518 4.320 -0.000 0.000 0.278 116 K C 0.039 176.653 176.600 0.024 0.000 1.009 116 K CA 0.011 56.292 56.287 -0.009 0.000 0.995 116 K CB 0.427 32.908 32.500 -0.031 0.000 0.917 116 K HN 0.540 nan 8.250 nan 0.000 0.481 117 K N 0.744 121.181 120.400 0.061 0.000 2.352 117 K HA 0.563 4.882 4.320 -0.000 0.000 0.240 117 K C -0.211 176.440 176.600 0.085 0.000 1.017 117 K CA -0.979 55.354 56.287 0.075 0.000 0.851 117 K CB 2.201 34.769 32.500 0.114 0.000 1.261 117 K HN 0.759 nan 8.250 nan 0.000 0.451 118 G N 0.941 109.798 108.800 0.095 0.000 2.701 118 G HA2 0.691 4.651 3.960 -0.000 0.000 0.300 118 G HA3 0.691 4.651 3.960 -0.000 0.000 0.300 118 G C -1.255 173.743 174.900 0.165 0.000 1.410 118 G CA -0.702 44.470 45.100 0.120 0.000 1.014 118 G HN 0.527 nan 8.290 nan 0.000 0.509 119 L N -0.976 120.405 121.223 0.263 0.000 2.612 119 L HA 0.762 5.102 4.340 -0.000 0.000 0.256 119 L C -0.039 177.031 176.870 0.332 0.000 0.949 119 L CA -1.380 53.626 54.840 0.276 0.000 0.867 119 L CB 1.910 44.108 42.059 0.232 0.000 1.417 119 L HN 0.613 nan 8.230 nan 0.000 0.414 120 R N 1.187 121.782 120.500 0.158 0.000 3.209 120 R HA -0.143 4.196 4.340 -0.000 0.000 0.252 120 R C -0.422 176.052 176.300 0.289 0.000 0.958 120 R CA 0.561 56.682 56.100 0.034 0.000 0.651 120 R CB -1.151 28.990 30.300 -0.264 0.000 1.142 120 R HN 0.894 nan 8.270 nan 0.000 0.441 121 Q N 0.472 120.373 119.800 0.169 0.000 2.289 121 Q HA 0.202 4.541 4.340 -0.000 0.000 0.273 121 Q C 1.134 177.183 176.000 0.082 0.000 1.029 121 Q CA 1.501 57.362 55.803 0.097 0.000 0.896 121 Q CB 0.633 29.396 28.738 0.041 0.000 1.182 121 Q HN 0.608 nan 8.270 nan 0.000 0.385 122 G N 3.644 112.456 108.800 0.021 0.000 2.225 122 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 122 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 122 G C -0.842 174.044 174.900 -0.024 0.000 1.060 122 G CA 0.302 45.370 45.100 -0.054 0.000 0.833 122 G HN 0.655 nan 8.290 nan 0.000 0.498 123 Y N -0.461 119.814 120.300 -0.040 0.000 2.393 123 Y HA 0.716 5.266 4.550 -0.000 0.000 0.341 123 Y C -0.580 175.331 175.900 0.018 0.000 0.988 123 Y CA -1.947 56.160 58.100 0.012 0.000 1.078 123 Y CB 1.037 39.547 38.460 0.084 0.000 1.203 123 Y HN 0.042 nan 8.280 nan 0.000 0.453 124 F N 5.810 125.508 119.950 -0.419 0.000 2.404 124 F HA 0.381 4.907 4.527 -0.000 0.000 0.354 124 F C -0.047 175.479 175.800 -0.456 0.000 1.122 124 F CA -0.874 56.976 58.000 -0.250 0.000 1.080 124 F CB 1.318 40.210 39.000 -0.181 0.000 1.131 124 F HN 0.341 nan 8.300 nan 0.000 0.471 125 V N 4.662 124.646 119.914 0.117 0.000 2.555 125 V HA 0.286 4.405 4.120 -0.000 0.000 0.286 125 V C 0.358 176.508 176.094 0.094 0.000 1.044 125 V CA -0.610 61.738 62.300 0.079 0.000 1.026 125 V CB 0.541 32.337 31.823 -0.045 0.000 0.981 125 V HN 0.616 nan 8.190 nan 0.000 0.480 126 E N 4.096 124.371 120.200 0.125 0.000 2.438 126 E HA 0.366 4.715 4.350 -0.000 0.000 0.261 126 E C 0.327 177.031 176.600 0.174 0.000 1.103 126 E CA 0.627 57.098 56.400 0.119 0.000 0.959 126 E CB 1.054 30.820 29.700 0.109 0.000 0.958 126 E HN 1.016 nan 8.360 nan 0.000 0.447 127 A N 1.442 124.317 122.820 0.091 0.000 2.269 127 A HA 0.364 4.684 4.320 -0.000 0.000 0.327 127 A C -0.408 177.209 177.584 0.054 0.000 1.112 127 A CA -0.475 51.614 52.037 0.086 0.000 0.865 127 A CB 0.438 19.460 19.000 0.036 0.000 1.227 127 A HN 0.644 nan 8.150 nan 0.000 0.498 128 Q N -1.009 118.818 119.800 0.046 0.000 2.453 128 Q HA -0.127 4.213 4.340 -0.000 0.000 0.350 128 Q C -2.355 173.658 176.000 0.021 0.000 1.447 128 Q CA 0.725 56.547 55.803 0.031 0.000 0.968 128 Q CB -1.536 27.223 28.738 0.036 0.000 1.175 128 Q HN 0.675 nan 8.270 nan 0.000 0.354 129 P HA 0.375 nan 4.420 nan 0.000 0.289 129 P C -0.896 176.311 177.300 -0.155 0.000 1.300 129 P CA -0.556 62.412 63.100 -0.220 0.000 0.828 129 P CB 1.119 32.302 31.700 -0.861 0.000 1.235 130 K N 0.565 120.849 120.400 -0.193 0.000 2.559 130 K HA 0.490 4.810 4.320 -0.000 0.000 0.249 130 K C -0.740 175.718 176.600 -0.236 0.000 0.958 130 K CA -0.473 55.682 56.287 -0.219 0.000 0.901 130 K CB 0.691 32.986 32.500 -0.341 0.000 1.124 130 K HN 0.362 nan 8.250 nan 0.000 0.437 131 I N 3.978 124.419 120.570 -0.215 0.000 2.321 131 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 131 I C -0.049 175.975 176.117 -0.154 0.000 0.998 131 I CA -0.862 60.284 61.300 -0.257 0.000 1.227 131 I CB 1.429 39.299 38.000 -0.217 0.000 1.368 131 I HN 0.226 nan 8.210 nan 0.000 0.466 132 V N 5.293 125.100 119.914 -0.177 0.000 2.715 132 V HA 0.687 4.807 4.120 -0.000 0.000 0.310 132 V C -0.994 175.020 176.094 -0.133 0.000 1.054 132 V CA -0.803 61.463 62.300 -0.057 0.000 0.928 132 V CB 2.022 33.851 31.823 0.010 0.000 1.007 132 V HN 0.479 nan 8.190 nan 0.000 0.437 133 L N 3.828 125.020 121.223 -0.052 0.000 2.346 133 L HA 0.939 5.278 4.340 -0.000 0.000 0.276 133 L C 0.953 177.657 176.870 -0.277 0.000 1.006 133 L CA 1.270 56.050 54.840 -0.099 0.000 0.817 133 L CB 1.494 43.589 42.059 0.059 0.000 1.272 133 L HN 1.271 nan 8.230 nan 0.000 0.421 134 G N 1.511 109.960 108.800 -0.585 0.000 2.217 134 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.246 134 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.246 134 G C 0.257 174.903 174.900 -0.422 0.000 0.990 134 G CA -0.091 44.444 45.100 -0.942 0.000 0.627 134 G HN 0.481 nan 8.290 nan 0.000 0.522 135 Q N -0.428 119.165 119.800 -0.345 0.000 2.544 135 Q HA 0.568 4.908 4.340 -0.000 0.000 0.291 135 Q C -1.241 174.676 176.000 -0.138 0.000 1.068 135 Q CA -0.771 54.824 55.803 -0.347 0.000 0.785 135 Q CB 1.949 30.106 28.738 -0.970 0.000 1.481 135 Q HN 0.282 nan 8.270 nan 0.000 0.430 136 E N 1.426 121.640 120.200 0.024 0.000 2.179 136 E HA 0.251 4.601 4.350 -0.000 0.000 0.275 136 E C -1.221 175.507 176.600 0.215 0.000 0.945 136 E CA -0.397 56.074 56.400 0.118 0.000 0.792 136 E CB 1.371 31.157 29.700 0.142 0.000 1.125 136 E HN 0.431 nan 8.360 nan 0.000 0.397 137 Q N 2.959 122.834 119.800 0.125 0.000 2.331 137 Q HA 0.198 4.537 4.340 -0.000 0.000 0.257 137 Q C 0.017 176.017 176.000 -0.001 0.000 0.957 137 Q CA -0.241 55.611 55.803 0.081 0.000 0.923 137 Q CB 1.345 30.108 28.738 0.041 0.000 1.212 137 Q HN 0.470 nan 8.270 nan 0.000 0.443 138 D N 0.334 120.713 120.400 -0.036 0.000 2.355 138 D HA 0.000 4.640 4.640 -0.000 0.000 0.206 138 D C 0.518 176.783 176.300 -0.058 0.000 1.010 138 D CA 0.530 54.497 54.000 -0.055 0.000 0.875 138 D CB 0.789 41.556 40.800 -0.056 0.000 0.966 138 D HN 0.517 nan 8.370 nan 0.000 0.512 139 S N -1.086 114.569 115.700 -0.076 0.000 2.874 139 S HA 0.206 4.676 4.470 -0.000 0.000 0.318 139 S C -0.553 174.059 174.600 0.020 0.000 1.109 139 S CA -0.728 57.447 58.200 -0.041 0.000 0.878 139 S CB 0.991 64.147 63.200 -0.073 0.000 1.307 139 S HN -0.007 nan 8.310 nan 0.000 0.592 140 Y N 1.718 121.952 120.300 -0.110 0.000 2.530 140 Y HA 0.452 5.002 4.550 -0.000 0.000 0.340 140 Y C 1.382 177.215 175.900 -0.111 0.000 1.247 140 Y CA -0.061 57.981 58.100 -0.096 0.000 1.727 140 Y CB -0.801 37.614 38.460 -0.075 0.000 1.613 140 Y HN 1.210 nan 8.280 nan 0.000 0.464 141 G N 2.075 110.753 108.800 -0.203 0.000 2.175 141 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.244 141 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.244 141 G C 0.434 175.139 174.900 -0.325 0.000 0.982 141 G CA 0.017 44.963 45.100 -0.257 0.000 0.641 141 G HN 1.150 nan 8.290 nan 0.000 0.527 142 G N -1.519 107.008 108.800 -0.454 0.000 3.085 142 G HA2 0.644 4.604 3.960 -0.000 0.000 0.264 142 G HA3 0.644 4.604 3.960 -0.000 0.000 0.264 142 G C 0.133 174.520 174.900 -0.855 0.000 1.206 142 G CA 0.333 44.905 45.100 -0.879 0.000 0.809 142 G HN 0.945 nan 8.290 nan 0.000 0.592 143 K N -0.180 119.813 120.400 -0.680 0.000 3.653 143 K HA -0.156 4.163 4.320 -0.000 0.000 0.275 143 K C -0.866 175.569 176.600 -0.275 0.000 0.962 143 K CA -0.062 56.003 56.287 -0.370 0.000 0.773 143 K CB -1.150 31.231 32.500 -0.199 0.000 1.463 143 K HN 0.209 nan 8.250 nan 0.000 0.450 144 F N 1.118 121.031 119.950 -0.061 0.000 2.389 144 F HA 0.223 4.750 4.527 -0.000 0.000 0.337 144 F C 1.265 177.052 175.800 -0.021 0.000 1.112 144 F CA -0.703 57.266 58.000 -0.052 0.000 1.192 144 F CB 0.532 39.495 39.000 -0.063 0.000 1.185 144 F HN 0.066 nan 8.300 nan 0.000 0.552 145 D N 1.667 122.190 120.400 0.205 0.000 2.217 145 D HA 0.186 4.826 4.640 -0.000 0.000 0.243 145 D C 1.056 177.424 176.300 0.113 0.000 1.054 145 D CA -0.464 53.610 54.000 0.123 0.000 0.838 145 D CB 1.826 42.684 40.800 0.095 0.000 1.162 145 D HN 0.605 nan 8.370 nan 0.000 0.472 146 R N 1.245 121.798 120.500 0.089 0.000 2.115 146 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 146 R C 1.388 177.723 176.300 0.059 0.000 1.111 146 R CA 1.562 57.702 56.100 0.067 0.000 0.976 146 R CB -0.001 30.333 30.300 0.057 0.000 0.870 146 R HN 0.364 nan 8.270 nan 0.000 0.445 147 S N -0.780 114.962 115.700 0.069 0.000 2.561 147 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 147 S C 1.415 176.081 174.600 0.110 0.000 0.977 147 S CA 0.276 58.521 58.200 0.075 0.000 0.926 147 S CB 0.355 63.597 63.200 0.069 0.000 0.769 147 S HN 0.477 nan 8.310 nan 0.000 0.533 148 Q N 1.621 121.497 119.800 0.127 0.000 2.247 148 Q HA 0.217 4.556 4.340 -0.000 0.000 0.211 148 Q C 0.110 176.206 176.000 0.161 0.000 0.861 148 Q CA -0.107 55.808 55.803 0.187 0.000 0.949 148 Q CB 0.769 29.641 28.738 0.223 0.000 1.115 148 Q HN 0.677 nan 8.270 nan 0.000 0.507 149 S N 0.156 115.906 115.700 0.084 0.000 2.533 149 S HA 0.119 4.588 4.470 -0.000 0.000 0.282 149 S C -0.303 174.300 174.600 0.005 0.000 1.304 149 S CA -0.686 57.519 58.200 0.008 0.000 1.063 149 S CB 0.341 63.517 63.200 -0.040 0.000 0.881 149 S HN 0.227 nan 8.310 nan 0.000 0.493 150 F N 4.590 124.415 119.950 -0.208 0.000 2.438 150 F HA 0.537 5.064 4.527 -0.000 0.000 0.356 150 F C -0.223 175.377 175.800 -0.334 0.000 1.099 150 F CA -0.858 56.956 58.000 -0.310 0.000 1.185 150 F CB 0.898 39.705 39.000 -0.321 0.000 1.115 150 F HN 0.563 nan 8.300 nan 0.000 0.526 151 V N 7.774 127.034 119.914 -1.090 0.000 2.443 151 V HA 0.936 5.055 4.120 -0.000 0.000 0.293 151 V C -0.370 175.037 176.094 -1.146 0.000 1.021 151 V CA 0.658 62.419 62.300 -0.898 0.000 0.848 151 V CB 0.589 32.169 31.823 -0.406 0.000 0.998 151 V HN 1.250 nan 8.190 nan 0.000 0.424 152 G N 5.407 113.609 108.800 -0.997 0.000 2.513 152 G HA2 0.263 4.223 3.960 -0.000 0.000 0.182 152 G HA3 0.263 4.223 3.960 -0.000 0.000 0.182 152 G C -1.165 173.698 174.900 -0.061 0.000 1.190 152 G CA -0.383 44.375 45.100 -0.570 0.000 0.987 152 G HN 0.650 nan 8.290 nan 0.000 0.479 153 E N 0.012 120.366 120.200 0.257 0.000 2.279 153 E HA 0.534 4.884 4.350 -0.000 0.000 0.252 153 E C -1.154 175.856 176.600 0.682 0.000 0.894 153 E CA -0.359 56.326 56.400 0.476 0.000 0.785 153 E CB 2.460 32.425 29.700 0.441 0.000 1.237 153 E HN 0.393 nan 8.360 nan 0.000 0.418 154 I N 1.954 122.959 120.570 0.724 0.000 2.498 154 I HA 0.673 4.843 4.170 -0.000 0.000 0.301 154 I C 0.325 176.697 176.117 0.426 0.000 0.984 154 I CA -0.025 61.594 61.300 0.532 0.000 1.204 154 I CB 1.460 39.680 38.000 0.368 0.000 1.362 154 I HN 0.607 nan 8.210 nan 0.000 0.471 155 G N 2.468 111.358 108.800 0.151 0.000 2.600 155 G HA2 0.233 4.193 3.960 -0.000 0.000 0.293 155 G HA3 0.233 4.193 3.960 -0.000 0.000 0.293 155 G C -1.178 173.226 174.900 -0.827 0.000 1.408 155 G CA -0.562 44.289 45.100 -0.414 0.000 0.782 155 G HN 0.512 nan 8.290 nan 0.000 0.482 156 D N -1.018 118.459 120.400 -1.538 0.000 2.692 156 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 156 D C 0.273 176.250 176.300 -0.538 0.000 1.172 156 D CA 0.870 54.296 54.000 -0.957 0.000 0.636 156 D CB -0.522 40.206 40.800 -0.120 0.000 1.028 156 D HN 0.375 nan 8.370 nan 0.000 0.419 157 L N 0.813 121.497 121.223 -0.898 0.000 2.361 157 L HA 0.298 4.638 4.340 -0.000 0.000 0.278 157 L C -0.821 175.882 176.870 -0.277 0.000 1.113 157 L CA 0.041 54.763 54.840 -0.197 0.000 0.849 157 L CB 0.244 42.314 42.059 0.018 0.000 1.155 157 L HN 0.004 nan 8.230 nan 0.000 0.452 158 Y N 5.239 125.546 120.300 0.013 0.000 2.492 158 Y HA 0.632 5.182 4.550 -0.000 0.000 0.346 158 Y C -0.196 175.481 175.900 -0.372 0.000 0.997 158 Y CA -0.700 57.241 58.100 -0.266 0.000 1.025 158 Y CB 2.038 40.217 38.460 -0.469 0.000 1.263 158 Y HN 0.553 nan 8.280 nan 0.000 0.454 159 M N 3.396 122.773 119.600 -0.372 0.000 2.326 159 M HA 0.434 4.913 4.480 -0.000 0.000 0.292 159 M C -2.024 174.113 176.300 -0.271 0.000 1.081 159 M CA -0.330 54.866 55.300 -0.174 0.000 0.919 159 M CB 1.970 34.569 32.600 -0.001 0.000 1.634 159 M HN 0.700 nan 8.290 nan 0.000 0.451 160 W N 2.389 123.792 121.300 0.173 0.000 2.655 160 W HA 0.301 4.961 4.660 -0.000 0.000 0.358 160 W C 0.486 177.112 176.519 0.178 0.000 1.100 160 W CA -0.275 57.158 57.345 0.147 0.000 1.195 160 W CB 1.174 30.690 29.460 0.094 0.000 1.403 160 W HN 0.692 nan 8.180 nan 0.000 0.589 161 D N -0.433 120.198 120.400 0.385 0.000 2.328 161 D HA -0.035 4.605 4.640 -0.000 0.000 0.221 161 D C 0.215 176.670 176.300 0.257 0.000 1.072 161 D CA 0.214 54.392 54.000 0.296 0.000 0.850 161 D CB 0.241 41.171 40.800 0.217 0.000 0.922 161 D HN 0.131 nan 8.370 nan 0.000 0.516 162 S N -0.795 115.051 115.700 0.244 0.000 2.599 162 S HA 0.532 5.002 4.470 -0.000 0.000 0.294 162 S C -0.370 174.259 174.600 0.047 0.000 1.094 162 S CA -0.883 57.386 58.200 0.116 0.000 0.931 162 S CB 2.030 65.264 63.200 0.058 0.000 1.093 162 S HN -0.073 nan 8.310 nan 0.000 0.488 163 V N 2.489 122.382 119.914 -0.034 0.000 2.470 163 V HA 0.212 4.332 4.120 -0.000 0.000 0.276 163 V C -0.194 175.809 176.094 -0.153 0.000 1.040 163 V CA -0.408 61.829 62.300 -0.105 0.000 1.008 163 V CB 0.138 31.885 31.823 -0.128 0.000 0.990 163 V HN 0.732 nan 8.190 nan 0.000 0.477 164 L N 9.972 131.060 121.223 -0.225 0.000 2.361 164 L HA 0.372 4.712 4.340 -0.000 0.000 0.278 164 L C -1.615 175.074 176.870 -0.302 0.000 1.113 164 L CA -1.005 53.628 54.840 -0.345 0.000 0.849 164 L CB 0.797 42.539 42.059 -0.529 0.000 1.155 164 L HN 0.479 nan 8.230 nan 0.000 0.452 165 P HA 0.173 nan 4.420 nan 0.000 0.272 165 P C -2.300 174.824 177.300 -0.292 0.000 1.230 165 P CA -1.412 61.569 63.100 -0.198 0.000 0.788 165 P CB 0.192 31.802 31.700 -0.149 0.000 0.949 166 P HA -0.228 nan 4.420 nan 0.000 0.216 166 P C 1.577 178.687 177.300 -0.318 0.000 1.157 166 P CA 1.716 64.624 63.100 -0.319 0.000 0.880 166 P CB -0.180 31.552 31.700 0.053 0.000 0.791 167 E N -0.485 119.601 120.200 -0.190 0.000 2.130 167 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 167 E C 1.511 177.983 176.600 -0.213 0.000 0.998 167 E CA 1.446 57.752 56.400 -0.158 0.000 0.806 167 E CB -0.690 28.943 29.700 -0.111 0.000 0.738 167 E HN 0.163 nan 8.360 nan 0.000 0.459 168 N N 0.627 119.157 118.700 -0.284 0.000 2.270 168 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 168 N C 1.923 177.196 175.510 -0.396 0.000 1.016 168 N CA 0.744 53.591 53.050 -0.339 0.000 0.870 168 N CB -0.071 38.166 38.487 -0.418 0.000 0.979 168 N HN 0.286 nan 8.380 nan 0.000 0.431 169 I N 0.994 121.269 120.570 -0.491 0.000 2.202 169 I HA -0.167 4.002 4.170 -0.000 0.000 0.242 169 I C 2.193 178.144 176.117 -0.277 0.000 1.091 169 I CA 0.692 61.678 61.300 -0.524 0.000 1.368 169 I CB -0.881 36.467 38.000 -1.087 0.000 1.058 169 I HN 0.074 nan 8.210 nan 0.000 0.410 170 L N 0.438 121.513 121.223 -0.247 0.000 2.079 170 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 170 L C 2.653 179.490 176.870 -0.056 0.000 1.081 170 L CA 1.271 56.066 54.840 -0.077 0.000 0.752 170 L CB -0.349 41.680 42.059 -0.049 0.000 0.896 170 L HN 0.162 nan 8.230 nan 0.000 0.433 171 S N -0.479 115.153 115.700 -0.113 0.000 2.383 171 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 171 S C 2.129 176.673 174.600 -0.093 0.000 1.030 171 S CA 1.161 59.298 58.200 -0.104 0.000 1.002 171 S CB -0.396 62.727 63.200 -0.128 0.000 0.829 171 S HN 0.550 nan 8.310 nan 0.000 0.467 172 A N 0.396 123.167 122.820 -0.081 0.000 1.930 172 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 172 A C 1.960 179.506 177.584 -0.063 0.000 1.175 172 A CA 1.258 53.294 52.037 -0.002 0.000 0.627 172 A CB -0.795 18.290 19.000 0.142 0.000 0.815 172 A HN 0.547 nan 8.150 nan 0.000 0.443 173 Y N 0.575 120.657 120.300 -0.363 0.000 2.242 173 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 173 Y C 2.284 177.991 175.900 -0.321 0.000 1.137 173 Y CA 2.065 59.771 58.100 -0.658 0.000 1.181 173 Y CB -0.523 37.633 38.460 -0.508 0.000 0.989 173 Y HN 0.406 nan 8.280 nan 0.000 0.527 174 Q N -0.486 119.138 119.800 -0.294 0.000 2.291 174 Q HA 0.087 4.427 4.340 -0.000 0.000 0.205 174 Q C 1.576 177.435 176.000 -0.235 0.000 0.970 174 Q CA 1.419 57.043 55.803 -0.298 0.000 0.876 174 Q CB -0.118 28.525 28.738 -0.158 0.000 0.935 174 Q HN 0.673 nan 8.270 nan 0.000 0.455 175 G N -0.113 108.582 108.800 -0.176 0.000 2.168 175 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.197 175 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.197 175 G C 0.237 175.100 174.900 -0.062 0.000 0.997 175 G CA 0.153 45.189 45.100 -0.106 0.000 0.658 175 G HN 0.344 nan 8.290 nan 0.000 0.513 176 T N 0.350 114.860 114.554 -0.074 0.000 3.332 176 T HA 0.660 5.010 4.350 -0.000 0.000 0.385 176 T C -2.075 172.582 174.700 -0.072 0.000 1.695 176 T CA -1.376 60.691 62.100 -0.056 0.000 1.397 176 T CB 2.378 71.216 68.868 -0.049 0.000 1.100 176 T HN 0.258 nan 8.240 nan 0.000 0.669 177 P HA 0.471 nan 4.420 nan 0.000 0.278 177 P C -0.383 176.892 177.300 -0.042 0.000 1.258 177 P CA -0.826 62.188 63.100 -0.143 0.000 0.811 177 P CB 1.070 32.461 31.700 -0.514 0.000 1.063 178 L N 2.848 124.125 121.223 0.090 0.000 2.395 178 L HA 0.354 4.693 4.340 -0.000 0.000 0.269 178 L C -1.990 175.108 176.870 0.381 0.000 1.133 178 L CA -1.749 53.193 54.840 0.171 0.000 0.812 178 L CB -0.296 41.789 42.059 0.042 0.000 1.125 178 L HN 0.281 nan 8.230 nan 0.000 0.452 179 P HA 0.059 nan 4.420 nan 0.000 0.258 179 P C -1.034 176.448 177.300 0.303 0.000 1.187 179 P CA 0.075 63.319 63.100 0.239 0.000 0.767 179 P CB 0.382 32.178 31.700 0.161 0.000 0.770 180 A N 4.063 126.929 122.820 0.076 0.000 2.316 180 A HA 0.296 4.616 4.320 -0.000 0.000 0.284 180 A C 0.862 178.396 177.584 -0.084 0.000 1.115 180 A CA -0.345 51.496 52.037 -0.327 0.000 0.812 180 A CB 0.271 18.910 19.000 -0.601 0.000 1.064 180 A HN 0.509 nan 8.150 nan 0.000 0.489 181 N N 1.086 119.753 118.700 -0.056 0.000 2.482 181 N HA 0.114 4.853 4.740 -0.000 0.000 0.179 181 N C 1.136 176.663 175.510 0.029 0.000 1.039 181 N CA 0.640 53.714 53.050 0.039 0.000 0.884 181 N CB -0.030 38.524 38.487 0.112 0.000 1.113 181 N HN 0.623 nan 8.380 nan 0.000 0.440 182 I N -0.381 120.202 120.570 0.021 0.000 2.364 182 I HA 0.079 4.248 4.170 -0.000 0.000 0.241 182 I C -0.231 175.914 176.117 0.046 0.000 1.082 182 I CA 0.568 61.903 61.300 0.059 0.000 1.401 182 I CB 0.310 38.373 38.000 0.105 0.000 1.126 182 I HN 0.020 nan 8.210 nan 0.000 0.429 183 L N 0.498 121.723 121.223 0.003 0.000 2.406 183 L HA 0.416 4.755 4.340 -0.000 0.000 0.272 183 L C -1.402 175.437 176.870 -0.052 0.000 0.980 183 L CA -0.179 54.675 54.840 0.024 0.000 0.831 183 L CB 1.455 43.575 42.059 0.102 0.000 1.253 183 L HN -0.023 nan 8.230 nan 0.000 0.406 184 D N 2.184 122.569 120.400 -0.025 0.000 2.498 184 D HA 0.196 4.836 4.640 -0.000 0.000 0.247 184 D C 0.089 176.334 176.300 -0.093 0.000 1.070 184 D CA -0.399 53.571 54.000 -0.050 0.000 0.842 184 D CB 1.487 42.315 40.800 0.047 0.000 1.361 184 D HN 0.549 nan 8.370 nan 0.000 0.484 185 W N 2.479 123.385 121.300 -0.656 0.000 2.436 185 W HA -0.079 4.580 4.660 -0.000 0.000 0.284 185 W C 0.899 177.315 176.519 -0.173 0.000 1.225 185 W CA 0.583 57.637 57.345 -0.485 0.000 1.271 185 W CB 0.445 29.445 29.460 -0.767 0.000 1.114 185 W HN 0.601 nan 8.180 nan 0.000 0.559 186 Q N -0.232 119.601 119.800 0.054 0.000 2.451 186 Q HA 0.101 4.440 4.340 -0.000 0.000 0.206 186 Q C 0.222 176.222 176.000 -0.000 0.000 0.947 186 Q CA 0.564 56.395 55.803 0.047 0.000 0.937 186 Q CB 0.375 29.211 28.738 0.162 0.000 1.025 186 Q HN 0.048 nan 8.270 nan 0.000 0.511 187 A N 0.929 123.742 122.820 -0.011 0.000 2.872 187 A HA 0.457 4.777 4.320 -0.000 0.000 0.305 187 A C -1.589 176.007 177.584 0.019 0.000 1.171 187 A CA -0.520 51.524 52.037 0.012 0.000 0.782 187 A CB 0.389 19.385 19.000 -0.006 0.000 1.329 187 A HN 0.174 nan 8.150 nan 0.000 0.432 188 L N 1.310 122.549 121.223 0.027 0.000 2.333 188 L HA 0.560 4.900 4.340 -0.000 0.000 0.280 188 L C -0.537 176.447 176.870 0.191 0.000 1.004 188 L CA -0.322 54.569 54.840 0.084 0.000 0.820 188 L CB 1.620 43.670 42.059 -0.015 0.000 1.247 188 L HN 0.556 nan 8.230 nan 0.000 0.416 189 N N 3.717 122.519 118.700 0.170 0.000 2.437 189 N HA 0.403 5.143 4.740 -0.000 0.000 0.243 189 N C -1.665 173.942 175.510 0.163 0.000 1.041 189 N CA -0.155 52.963 53.050 0.115 0.000 0.940 189 N CB 0.416 38.962 38.487 0.099 0.000 1.133 189 N HN 0.491 nan 8.380 nan 0.000 0.506 190 Y N -0.573 119.752 120.300 0.043 0.000 2.512 190 Y HA 0.597 5.147 4.550 -0.000 0.000 0.348 190 Y C -0.687 175.226 175.900 0.021 0.000 0.990 190 Y CA -1.206 56.928 58.100 0.057 0.000 1.033 190 Y CB 1.236 39.791 38.460 0.157 0.000 1.259 190 Y HN 0.187 nan 8.280 nan 0.000 0.461 191 E N 3.711 123.969 120.200 0.097 0.000 2.145 191 E HA 0.448 4.798 4.350 -0.000 0.000 0.270 191 E C -1.171 175.449 176.600 0.033 0.000 0.906 191 E CA -0.736 55.666 56.400 0.003 0.000 0.761 191 E CB 1.970 31.654 29.700 -0.028 0.000 1.116 191 E HN 0.690 nan 8.360 nan 0.000 0.408 192 I N 3.870 124.470 120.570 0.050 0.000 2.342 192 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 192 I C -0.010 176.057 176.117 -0.084 0.000 1.010 192 I CA -0.352 60.952 61.300 0.007 0.000 1.308 192 I CB 0.520 38.596 38.000 0.127 0.000 1.400 192 I HN 0.242 nan 8.210 nan 0.000 0.488 193 R N 4.687 125.077 120.500 -0.184 0.000 2.513 193 R HA 0.555 4.894 4.340 -0.000 0.000 0.301 193 R C 0.177 176.447 176.300 -0.050 0.000 0.968 193 R CA -0.223 55.783 56.100 -0.156 0.000 0.872 193 R CB 1.743 31.835 30.300 -0.347 0.000 1.177 193 R HN 0.896 nan 8.270 nan 0.000 0.444 194 G N 2.232 111.050 108.800 0.029 0.000 2.552 194 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.265 194 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.265 194 G C -0.969 174.018 174.900 0.145 0.000 1.234 194 G CA -0.032 45.123 45.100 0.091 0.000 0.944 194 G HN 0.540 nan 8.290 nan 0.000 0.568 195 Y N 1.072 121.376 120.300 0.007 0.000 2.585 195 Y HA 0.548 5.097 4.550 -0.000 0.000 0.354 195 Y C 0.364 176.243 175.900 -0.035 0.000 1.024 195 Y CA -0.626 57.471 58.100 -0.005 0.000 1.321 195 Y CB 0.496 38.960 38.460 0.007 0.000 1.151 195 Y HN 1.128 nan 8.280 nan 0.000 0.525 196 V N 8.440 128.289 119.914 -0.109 0.000 2.697 196 V HA 0.433 4.553 4.120 -0.000 0.000 0.296 196 V C -1.644 174.348 176.094 -0.170 0.000 1.140 196 V CA -0.693 61.417 62.300 -0.316 0.000 0.921 196 V CB 1.108 32.669 31.823 -0.436 0.000 1.036 196 V HN 0.507 nan 8.190 nan 0.000 0.438 197 I N 6.583 127.029 120.570 -0.208 0.000 2.607 197 I HA 0.542 4.711 4.170 -0.000 0.000 0.305 197 I C -0.178 175.913 176.117 -0.043 0.000 0.995 197 I CA -0.746 60.506 61.300 -0.080 0.000 1.148 197 I CB 1.961 39.911 38.000 -0.083 0.000 1.323 197 I HN 0.523 nan 8.210 nan 0.000 0.461 198 I N 4.762 125.305 120.570 -0.045 0.000 2.330 198 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 198 I C 0.132 176.211 176.117 -0.062 0.000 1.025 198 I CA -0.365 60.868 61.300 -0.112 0.000 1.197 198 I CB 0.509 38.378 38.000 -0.219 0.000 1.358 198 I HN 0.280 nan 8.210 nan 0.000 0.467 199 K N 6.857 127.242 120.400 -0.025 0.000 2.295 199 K HA 0.626 4.946 4.320 -0.000 0.000 0.239 199 K C -2.582 174.024 176.600 0.011 0.000 0.991 199 K CA -2.027 54.264 56.287 0.005 0.000 0.845 199 K CB 1.821 34.344 32.500 0.038 0.000 1.197 199 K HN 0.139 nan 8.250 nan 0.000 0.441 200 P HA 0.029 nan 4.420 nan 0.000 0.269 200 P C -0.312 176.977 177.300 -0.019 0.000 1.215 200 P CA -0.486 62.609 63.100 -0.009 0.000 0.780 200 P CB 0.498 32.192 31.700 -0.009 0.000 0.898 201 L N 3.931 125.102 121.223 -0.088 0.000 2.278 201 L HA 0.109 4.449 4.340 -0.000 0.000 0.287 201 L C 0.928 177.648 176.870 -0.249 0.000 1.072 201 L CA 0.173 54.858 54.840 -0.258 0.000 0.819 201 L CB 0.402 42.251 42.059 -0.351 0.000 1.176 201 L HN 0.260 nan 8.230 nan 0.000 0.435 202 V N 2.542 122.324 119.914 -0.220 0.000 3.307 202 V HA 0.079 4.199 4.120 -0.000 0.000 0.244 202 V C 1.192 177.259 176.094 -0.046 0.000 1.196 202 V CA 0.232 62.490 62.300 -0.069 0.000 1.132 202 V CB -0.555 31.310 31.823 0.070 0.000 0.875 202 V HN 0.907 nan 8.190 nan 0.000 0.468 203 W N 1.128 122.435 121.300 0.011 0.000 3.446 203 W HA 0.627 5.287 4.660 -0.001 0.000 0.298 203 W C -0.181 176.283 176.519 -0.092 0.000 1.299 203 W CA -0.272 57.026 57.345 -0.079 0.000 1.686 203 W CB -0.954 28.391 29.460 -0.192 0.000 1.046 203 W HN 0.118 nan 8.180 nan 0.000 0.746 204 V N 0.000 119.810 119.914 -0.174 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.206 62.300 -0.157 0.000 1.235 204 V CB 0.000 31.647 31.823 -0.294 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556