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 2qva_1_C DATA FIRST_RESID 2 DATA SEQUENCE SNFVNLDIFS NYQKYIDNEQ EVRENIRIVV REIEHLSKEA QIKLQIIHSD DATA SEQUENCE LSQISAACGL ARKQVELCAQ KYQKLAELVP AGQYYRYSDH WTFITQRLIF DATA SEQUENCE IIALVIYLEA GFLVTRETVA EMLGLKISQS EGFHLDVEDY LLGILQLASE DATA SEQUENCE LSRFATNSVT MGDYERSLNI SHFIGDLNTG FRLLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.671 174.600 0.118 0.000 1.055 2 S CA 0.000 58.241 58.200 0.068 0.000 1.107 2 S CB 0.000 63.225 63.200 0.041 0.000 0.593 3 N N -0.328 118.440 118.700 0.113 0.000 2.701 3 N HA -0.178 4.563 4.740 0.001 0.000 0.252 3 N C -0.822 174.799 175.510 0.184 0.000 1.002 3 N CA 1.230 54.351 53.050 0.119 0.000 0.758 3 N CB -1.459 37.075 38.487 0.079 0.000 0.937 3 N HN 0.706 nan 8.380 nan 0.000 0.538 4 F N -0.782 119.182 119.950 0.023 0.000 2.579 4 F HA 0.690 5.217 4.527 0.001 0.000 0.324 4 F C -0.615 175.209 175.800 0.040 0.000 1.058 4 F CA -0.983 57.034 58.000 0.027 0.000 0.944 4 F CB 1.639 40.652 39.000 0.021 0.000 1.245 4 F HN -0.157 nan 8.300 nan 0.000 0.477 5 V N 5.187 124.617 119.914 -0.807 0.000 2.488 5 V HA 0.346 4.467 4.120 0.001 0.000 0.293 5 V C -1.326 174.346 176.094 -0.703 0.000 1.027 5 V CA -0.653 61.345 62.300 -0.503 0.000 0.862 5 V CB 1.137 32.838 31.823 -0.203 0.000 1.008 5 V HN 0.817 nan 8.190 nan 0.000 0.428 6 N N 5.798 124.272 118.700 -0.378 0.000 2.406 6 N HA 0.169 4.909 4.740 0.001 0.000 0.269 6 N C 0.957 176.434 175.510 -0.055 0.000 1.210 6 N CA 0.183 53.127 53.050 -0.176 0.000 0.966 6 N CB 0.439 38.955 38.487 0.048 0.000 1.293 6 N HN 0.769 nan 8.380 nan 0.000 0.491 7 L N 1.457 122.650 121.223 -0.049 0.000 2.349 7 L HA -0.137 4.203 4.340 0.001 0.000 0.220 7 L C 1.171 178.108 176.870 0.112 0.000 1.130 7 L CA 0.760 55.655 54.840 0.092 0.000 0.791 7 L CB -0.174 41.896 42.059 0.017 0.000 0.918 7 L HN 0.482 nan 8.230 nan 0.000 0.444 8 D N 0.243 120.665 120.400 0.036 0.000 2.264 8 D HA -0.116 4.525 4.640 0.001 0.000 0.208 8 D C 2.149 178.400 176.300 -0.081 0.000 0.966 8 D CA 1.131 55.130 54.000 -0.002 0.000 0.864 8 D CB 0.043 40.841 40.800 -0.003 0.000 0.933 8 D HN 0.549 nan 8.370 nan 0.000 0.499 9 I N -3.001 117.491 120.570 -0.129 0.000 2.761 9 I HA -0.081 4.089 4.170 0.001 0.000 0.261 9 I C 1.742 177.598 176.117 -0.435 0.000 1.198 9 I CA 0.656 61.758 61.300 -0.329 0.000 1.482 9 I CB -0.410 37.410 38.000 -0.300 0.000 1.100 9 I HN -0.262 nan 8.210 nan 0.000 0.445 10 F N 1.840 121.744 119.950 -0.078 0.000 2.163 10 F HA -0.070 4.458 4.527 0.001 0.000 0.297 10 F C 2.799 178.577 175.800 -0.035 0.000 1.094 10 F CA 1.531 59.536 58.000 0.009 0.000 1.290 10 F CB -0.708 38.309 39.000 0.028 0.000 1.017 10 F HN 0.001 nan 8.300 nan 0.000 0.483 11 S N 0.524 116.284 115.700 0.099 0.000 2.365 11 S HA -0.216 4.254 4.470 0.001 0.000 0.225 11 S C 1.857 176.442 174.600 -0.026 0.000 1.039 11 S CA 1.565 59.789 58.200 0.041 0.000 1.033 11 S CB -0.577 62.633 63.200 0.017 0.000 0.887 11 S HN 0.429 nan 8.310 nan 0.000 0.447 12 N N 0.764 119.358 118.700 -0.178 0.000 2.104 12 N HA -0.140 4.600 4.740 0.001 0.000 0.190 12 N C 1.440 176.886 175.510 -0.107 0.000 1.024 12 N CA 1.441 54.362 53.050 -0.216 0.000 0.853 12 N CB -0.625 37.620 38.487 -0.403 0.000 1.008 12 N HN 0.486 nan 8.380 nan 0.000 0.424 13 Y N 1.840 122.171 120.300 0.052 0.000 2.352 13 Y HA -0.087 4.463 4.550 0.001 0.000 0.292 13 Y C 2.626 178.628 175.900 0.171 0.000 1.136 13 Y CA 0.553 58.709 58.100 0.094 0.000 1.227 13 Y CB -0.932 37.553 38.460 0.041 0.000 0.991 13 Y HN 0.295 nan 8.280 nan 0.000 0.545 14 Q N 0.774 120.722 119.800 0.247 0.000 2.443 14 Q HA -0.190 4.150 4.340 0.001 0.000 0.213 14 Q C 1.448 177.543 176.000 0.157 0.000 0.982 14 Q CA 1.590 57.507 55.803 0.190 0.000 0.894 14 Q CB -0.218 28.600 28.738 0.134 0.000 0.947 14 Q HN 0.398 nan 8.270 nan 0.000 0.480 15 K N -0.643 119.857 120.400 0.167 0.000 2.242 15 K HA -0.042 4.278 4.320 0.001 0.000 0.200 15 K C 1.632 178.339 176.600 0.178 0.000 1.050 15 K CA 0.713 57.083 56.287 0.138 0.000 0.981 15 K CB 0.015 32.580 32.500 0.108 0.000 0.795 15 K HN 0.291 nan 8.250 nan 0.000 0.477 16 Y N 1.209 121.578 120.300 0.115 0.000 2.176 16 Y HA -0.083 4.468 4.550 0.001 0.000 0.291 16 Y C 1.934 177.897 175.900 0.104 0.000 1.122 16 Y CA 1.142 59.312 58.100 0.117 0.000 1.128 16 Y CB -0.120 38.433 38.460 0.155 0.000 1.005 16 Y HN -0.155 nan 8.280 nan 0.000 0.509 17 I N 0.731 121.489 120.570 0.313 0.000 2.335 17 I HA -0.297 3.874 4.170 0.001 0.000 0.251 17 I C 1.840 177.986 176.117 0.049 0.000 1.129 17 I CA 2.044 63.442 61.300 0.163 0.000 1.402 17 I CB -0.276 37.872 38.000 0.246 0.000 1.069 17 I HN 0.361 nan 8.210 nan 0.000 0.424 18 D N -0.001 120.440 120.400 0.069 0.000 2.123 18 D HA -0.194 4.447 4.640 0.001 0.000 0.200 18 D C 1.944 178.245 176.300 0.002 0.000 0.976 18 D CA 1.084 55.109 54.000 0.041 0.000 0.831 18 D CB -0.010 40.824 40.800 0.057 0.000 0.974 18 D HN 0.174 nan 8.370 nan 0.000 0.469 19 N N 0.004 118.692 118.700 -0.021 0.000 2.084 19 N HA -0.193 4.547 4.740 0.001 0.000 0.190 19 N C 1.566 177.025 175.510 -0.086 0.000 1.030 19 N CA 1.233 54.252 53.050 -0.051 0.000 0.849 19 N CB -0.021 38.430 38.487 -0.061 0.000 1.012 19 N HN 0.005 nan 8.380 nan 0.000 0.423 20 E N 0.310 120.414 120.200 -0.161 0.000 2.110 20 E HA -0.155 4.195 4.350 0.001 0.000 0.193 20 E C 1.828 178.412 176.600 -0.026 0.000 0.988 20 E CA 1.210 57.524 56.400 -0.143 0.000 0.804 20 E CB -0.165 29.374 29.700 -0.268 0.000 0.745 20 E HN 0.396 nan 8.360 nan 0.000 0.458 21 Q N 0.232 120.024 119.800 -0.013 0.000 2.077 21 Q HA -0.222 4.118 4.340 0.001 0.000 0.206 21 Q C 2.148 178.156 176.000 0.013 0.000 0.989 21 Q CA 1.752 57.566 55.803 0.019 0.000 0.853 21 Q CB -0.355 28.396 28.738 0.021 0.000 0.907 21 Q HN 0.489 nan 8.270 nan 0.000 0.418 22 E N 0.394 120.590 120.200 -0.006 0.000 2.158 22 E HA -0.079 4.272 4.350 0.001 0.000 0.191 22 E C 2.097 178.676 176.600 -0.036 0.000 0.982 22 E CA 0.340 56.730 56.400 -0.016 0.000 0.823 22 E CB 0.371 30.061 29.700 -0.016 0.000 0.766 22 E HN 0.099 nan 8.360 nan 0.000 0.468 23 V N 1.140 121.025 119.914 -0.047 0.000 2.261 23 V HA -0.235 3.886 4.120 0.001 0.000 0.246 23 V C 2.605 178.633 176.094 -0.109 0.000 1.047 23 V CA 2.038 64.282 62.300 -0.095 0.000 1.015 23 V CB -0.574 31.186 31.823 -0.104 0.000 0.642 23 V HN 0.224 nan 8.190 nan 0.000 0.446 24 R N -0.352 120.140 120.500 -0.013 0.000 2.170 24 R HA -0.244 4.097 4.340 0.001 0.000 0.242 24 R C 2.269 178.563 176.300 -0.010 0.000 1.145 24 R CA 1.723 57.840 56.100 0.028 0.000 0.984 24 R CB -0.134 30.270 30.300 0.173 0.000 0.869 24 R HN 0.516 nan 8.270 nan 0.000 0.455 25 E N 0.340 120.535 120.200 -0.008 0.000 2.072 25 E HA -0.111 4.240 4.350 0.001 0.000 0.190 25 E C 1.232 177.816 176.600 -0.026 0.000 0.982 25 E CA 1.497 57.898 56.400 0.000 0.000 0.803 25 E CB -0.039 29.661 29.700 0.001 0.000 0.755 25 E HN 0.354 nan 8.360 nan 0.000 0.453 26 N N 0.611 119.274 118.700 -0.060 0.000 2.216 26 N HA -0.083 4.657 4.740 0.001 0.000 0.183 26 N C 1.880 177.334 175.510 -0.093 0.000 1.017 26 N CA 0.884 53.890 53.050 -0.074 0.000 0.861 26 N CB -0.214 38.220 38.487 -0.088 0.000 0.986 26 N HN 0.229 nan 8.380 nan 0.000 0.428 27 I N 1.285 121.775 120.570 -0.134 0.000 2.194 27 I HA -0.235 3.936 4.170 0.001 0.000 0.246 27 I C 2.464 178.552 176.117 -0.049 0.000 1.093 27 I CA 1.110 62.325 61.300 -0.142 0.000 1.355 27 I CB -0.576 37.254 38.000 -0.283 0.000 1.046 27 I HN 0.179 nan 8.210 nan 0.000 0.413 28 R N 0.749 121.242 120.500 -0.013 0.000 2.075 28 R HA -0.112 4.229 4.340 0.001 0.000 0.232 28 R C 2.342 178.664 176.300 0.036 0.000 1.126 28 R CA 1.112 57.258 56.100 0.077 0.000 0.963 28 R CB 0.084 30.451 30.300 0.111 0.000 0.858 28 R HN 0.246 nan 8.270 nan 0.000 0.435 29 I N 0.365 120.934 120.570 -0.001 0.000 2.179 29 I HA -0.220 3.951 4.170 0.001 0.000 0.242 29 I C 2.372 178.470 176.117 -0.030 0.000 1.088 29 I CA 1.170 62.460 61.300 -0.016 0.000 1.357 29 I CB -0.936 37.046 38.000 -0.030 0.000 1.051 29 I HN 0.037 nan 8.210 nan 0.000 0.409 30 V N 0.716 120.596 119.914 -0.056 0.000 2.343 30 V HA -0.205 3.915 4.120 0.001 0.000 0.247 30 V C 2.684 178.731 176.094 -0.080 0.000 1.051 30 V CA 1.239 63.486 62.300 -0.088 0.000 1.036 30 V CB -0.423 31.316 31.823 -0.140 0.000 0.654 30 V HN 0.192 nan 8.190 nan 0.000 0.451 31 V N -0.346 119.545 119.914 -0.039 0.000 2.490 31 V HA -0.256 3.864 4.120 0.001 0.000 0.250 31 V C 2.555 178.669 176.094 0.033 0.000 1.061 31 V CA 2.156 64.461 62.300 0.008 0.000 1.064 31 V CB -0.720 31.177 31.823 0.124 0.000 0.670 31 V HN 0.452 nan 8.190 nan 0.000 0.461 32 R N -0.385 120.135 120.500 0.034 0.000 2.115 32 R HA -0.165 4.175 4.340 0.001 0.000 0.230 32 R C 2.230 178.560 176.300 0.050 0.000 1.111 32 R CA 1.522 57.649 56.100 0.046 0.000 0.976 32 R CB -0.045 30.273 30.300 0.031 0.000 0.870 32 R HN 0.607 nan 8.270 nan 0.000 0.445 33 E N -0.085 120.127 120.200 0.020 0.000 2.112 33 E HA -0.103 4.247 4.350 0.001 0.000 0.190 33 E C 1.823 178.463 176.600 0.068 0.000 0.979 33 E CA 1.002 57.426 56.400 0.039 0.000 0.814 33 E CB 0.067 29.764 29.700 -0.005 0.000 0.762 33 E HN 0.334 nan 8.360 nan 0.000 0.460 34 I N 1.248 121.828 120.570 0.016 0.000 2.335 34 I HA -0.248 3.922 4.170 0.001 0.000 0.251 34 I C 2.556 178.722 176.117 0.081 0.000 1.129 34 I CA 0.882 62.196 61.300 0.023 0.000 1.402 34 I CB -0.315 37.641 38.000 -0.073 0.000 1.069 34 I HN 0.162 nan 8.210 nan 0.000 0.424 35 E N 1.167 121.422 120.200 0.092 0.000 2.012 35 E HA -0.319 4.031 4.350 0.001 0.000 0.197 35 E C 2.136 178.797 176.600 0.102 0.000 1.007 35 E CA 2.015 58.478 56.400 0.104 0.000 0.816 35 E CB -0.391 29.369 29.700 0.100 0.000 0.762 35 E HN 0.559 nan 8.360 nan 0.000 0.451 36 H N 0.287 119.376 119.070 0.033 0.000 2.466 36 H HA -0.110 4.447 4.556 0.001 0.000 0.297 36 H C 2.185 177.532 175.328 0.031 0.000 1.113 36 H CA 1.918 57.982 56.048 0.027 0.000 1.273 36 H CB -0.123 29.649 29.762 0.016 0.000 1.371 36 H HN 0.104 nan 8.280 nan 0.000 0.528 37 L N -0.845 120.412 121.223 0.056 0.000 2.084 37 L HA -0.081 4.259 4.340 0.001 0.000 0.202 37 L C 2.671 179.542 176.870 0.001 0.000 1.074 37 L CA 1.052 55.903 54.840 0.019 0.000 0.757 37 L CB -0.500 41.605 42.059 0.077 0.000 0.918 37 L HN 0.313 nan 8.230 nan 0.000 0.444 38 S N 0.107 115.836 115.700 0.048 0.000 2.359 38 S HA -0.232 4.239 4.470 0.001 0.000 0.224 38 S C 1.873 176.496 174.600 0.039 0.000 1.035 38 S CA 1.300 59.540 58.200 0.068 0.000 1.018 38 S CB -0.365 62.906 63.200 0.119 0.000 0.876 38 S HN 0.162 nan 8.310 nan 0.000 0.448 39 K N 1.612 122.019 120.400 0.012 0.000 2.077 39 K HA -0.155 4.166 4.320 0.001 0.000 0.213 39 K C 2.084 178.658 176.600 -0.043 0.000 1.051 39 K CA 1.944 58.221 56.287 -0.015 0.000 0.929 39 K CB -0.431 32.039 32.500 -0.051 0.000 0.715 39 K HN 0.549 nan 8.250 nan 0.000 0.451 40 E N -1.437 118.704 120.200 -0.099 0.000 2.299 40 E HA -0.013 4.337 4.350 0.001 0.000 0.193 40 E C 1.657 178.233 176.600 -0.040 0.000 0.998 40 E CA 0.576 56.920 56.400 -0.094 0.000 0.851 40 E CB 0.027 29.629 29.700 -0.163 0.000 0.795 40 E HN 0.389 nan 8.360 nan 0.000 0.492 41 A N 0.999 123.807 122.820 -0.021 0.000 1.902 41 A HA -0.234 4.087 4.320 0.001 0.000 0.217 41 A C 2.058 179.644 177.584 0.004 0.000 1.181 41 A CA 1.479 53.511 52.037 -0.008 0.000 0.623 41 A CB -0.430 18.570 19.000 0.001 0.000 0.818 41 A HN 0.270 nan 8.150 nan 0.000 0.443 42 Q N -1.130 118.692 119.800 0.036 0.000 2.172 42 Q HA -0.034 4.306 4.340 0.001 0.000 0.200 42 Q C 1.892 177.931 176.000 0.065 0.000 0.964 42 Q CA 1.099 56.952 55.803 0.084 0.000 0.855 42 Q CB -0.134 28.683 28.738 0.131 0.000 0.918 42 Q HN 0.660 nan 8.270 nan 0.000 0.444 43 I N 0.537 121.127 120.570 0.033 0.000 2.315 43 I HA -0.254 3.917 4.170 0.001 0.000 0.248 43 I C 1.750 177.882 176.117 0.025 0.000 1.117 43 I CA 1.096 62.413 61.300 0.028 0.000 1.404 43 I CB 0.149 38.152 38.000 0.005 0.000 1.071 43 I HN 0.033 nan 8.210 nan 0.000 0.419 44 K N -0.068 120.337 120.400 0.009 0.000 2.243 44 K HA 0.066 4.387 4.320 0.001 0.000 0.201 44 K C 1.973 178.567 176.600 -0.010 0.000 1.051 44 K CA 0.781 57.068 56.287 -0.000 0.000 0.970 44 K CB -0.267 32.227 32.500 -0.011 0.000 0.755 44 K HN 0.336 nan 8.250 nan 0.000 0.465 45 L N 1.328 122.541 121.223 -0.017 0.000 2.450 45 L HA -0.161 4.179 4.340 0.001 0.000 0.224 45 L C 2.418 179.265 176.870 -0.039 0.000 1.149 45 L CA 0.656 55.464 54.840 -0.053 0.000 0.816 45 L CB -0.140 41.876 42.059 -0.073 0.000 0.932 45 L HN 0.153 nan 8.230 nan 0.000 0.449 46 Q N 0.177 119.997 119.800 0.034 0.000 2.167 46 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 46 Q C 2.001 178.059 176.000 0.098 0.000 0.970 46 Q CA 1.369 57.242 55.803 0.116 0.000 0.855 46 Q CB -0.146 28.661 28.738 0.115 0.000 0.911 46 Q HN 0.469 nan 8.270 nan 0.000 0.438 47 I N 0.456 121.046 120.570 0.033 0.000 2.567 47 I HA -0.220 3.950 4.170 0.001 0.000 0.257 47 I C 1.634 177.763 176.117 0.020 0.000 1.184 47 I CA 0.659 61.982 61.300 0.038 0.000 1.451 47 I CB -0.129 37.883 38.000 0.021 0.000 1.089 47 I HN 0.435 nan 8.210 nan 0.000 0.441 48 I N -2.393 118.126 120.570 -0.084 0.000 2.657 48 I HA -0.265 3.906 4.170 0.001 0.000 0.261 48 I C 1.991 178.163 176.117 0.091 0.000 1.212 48 I CA 1.487 62.746 61.300 -0.067 0.000 1.453 48 I CB -0.909 36.888 38.000 -0.339 0.000 1.092 48 I HN 0.240 nan 8.210 nan 0.000 0.452 49 H N 1.475 120.680 119.070 0.225 0.000 2.415 49 H HA 0.061 4.618 4.556 0.001 0.000 0.297 49 H C 2.590 177.989 175.328 0.118 0.000 1.048 49 H CA 1.600 57.776 56.048 0.214 0.000 1.365 49 H CB -0.029 29.828 29.762 0.159 0.000 1.421 49 H HN 0.525 nan 8.280 nan 0.000 0.533 50 S N 0.151 115.968 115.700 0.195 0.000 2.341 50 S HA -0.075 4.395 4.470 0.001 0.000 0.216 50 S C 0.711 175.361 174.600 0.083 0.000 1.034 50 S CA 0.641 58.910 58.200 0.114 0.000 0.964 50 S CB 0.113 63.365 63.200 0.087 0.000 0.882 50 S HN 0.260 nan 8.310 nan 0.000 0.469 51 D N 0.144 120.589 120.400 0.075 0.000 2.440 51 D HA 0.379 5.019 4.640 0.001 0.000 0.252 51 D C 0.483 176.818 176.300 0.058 0.000 1.180 51 D CA -0.356 53.677 54.000 0.055 0.000 0.894 51 D CB 0.488 41.313 40.800 0.041 0.000 1.111 51 D HN 0.091 nan 8.370 nan 0.000 0.544 52 L N 2.238 123.499 121.223 0.064 0.000 2.450 52 L HA -0.113 4.228 4.340 0.001 0.000 0.224 52 L C 2.059 178.958 176.870 0.049 0.000 1.149 52 L CA 1.044 55.928 54.840 0.074 0.000 0.816 52 L CB -0.421 41.678 42.059 0.067 0.000 0.932 52 L HN 0.430 nan 8.230 nan 0.000 0.449 53 S N -1.338 114.382 115.700 0.033 0.000 2.436 53 S HA -0.119 4.351 4.470 0.001 0.000 0.228 53 S C 1.684 176.293 174.600 0.014 0.000 1.014 53 S CA 0.231 58.444 58.200 0.022 0.000 0.950 53 S CB -0.092 63.118 63.200 0.018 0.000 0.784 53 S HN 0.435 nan 8.310 nan 0.000 0.504 54 Q N 0.850 120.659 119.800 0.015 0.000 2.482 54 Q HA 0.271 4.611 4.340 0.001 0.000 0.209 54 Q C 1.831 177.825 176.000 -0.011 0.000 0.961 54 Q CA 0.158 55.962 55.803 0.003 0.000 0.945 54 Q CB -0.609 28.132 28.738 0.005 0.000 1.012 54 Q HN 0.627 nan 8.270 nan 0.000 0.515 55 I N 0.442 121.008 120.570 -0.007 0.000 2.236 55 I HA -0.344 3.826 4.170 0.001 0.000 0.249 55 I C 2.106 178.198 176.117 -0.042 0.000 1.102 55 I CA 1.099 62.380 61.300 -0.031 0.000 1.365 55 I CB -0.170 37.824 38.000 -0.010 0.000 1.051 55 I HN 0.106 nan 8.210 nan 0.000 0.420 56 S N 0.335 116.019 115.700 -0.027 0.000 2.338 56 S HA -0.112 4.358 4.470 0.001 0.000 0.218 56 S C 2.277 176.859 174.600 -0.029 0.000 1.032 56 S CA 1.217 59.400 58.200 -0.029 0.000 0.999 56 S CB -0.396 62.793 63.200 -0.018 0.000 0.905 56 S HN 0.535 nan 8.310 nan 0.000 0.439 57 A N 1.891 124.698 122.820 -0.021 0.000 1.859 57 A HA -0.095 4.226 4.320 0.001 0.000 0.217 57 A C 2.375 179.943 177.584 -0.027 0.000 1.198 57 A CA 2.205 54.231 52.037 -0.019 0.000 0.629 57 A CB -1.414 17.579 19.000 -0.012 0.000 0.830 57 A HN 0.551 nan 8.150 nan 0.000 0.446 58 A N -1.291 121.509 122.820 -0.034 0.000 1.883 58 A HA -0.227 4.093 4.320 0.001 0.000 0.217 58 A C 2.370 179.919 177.584 -0.059 0.000 1.186 58 A CA 1.825 53.835 52.037 -0.045 0.000 0.624 58 A CB -1.460 17.506 19.000 -0.057 0.000 0.822 58 A HN 0.645 nan 8.150 nan 0.000 0.444 59 C N -1.169 118.090 119.300 -0.069 0.000 2.401 59 C HA -0.057 4.404 4.460 0.001 0.000 0.276 59 C C 2.930 177.884 174.990 -0.060 0.000 1.233 59 C CA 1.000 59.971 59.018 -0.078 0.000 1.753 59 C CB -1.549 26.142 27.740 -0.082 0.000 2.029 59 C HN 0.722 nan 8.230 nan 0.000 0.478 60 G N -0.676 108.097 108.800 -0.044 0.000 2.511 60 G HA2 -0.052 3.908 3.960 0.001 0.000 0.217 60 G HA3 -0.052 3.908 3.960 0.001 0.000 0.217 60 G C 1.436 176.320 174.900 -0.027 0.000 1.133 60 G CA 0.749 45.829 45.100 -0.033 0.000 0.792 60 G HN 0.504 nan 8.290 nan 0.000 0.539 61 L N 0.943 122.149 121.223 -0.028 0.000 2.127 61 L HA 0.451 4.792 4.340 0.001 0.000 0.203 61 L C 2.908 179.765 176.870 -0.021 0.000 1.080 61 L CA 1.806 56.633 54.840 -0.020 0.000 0.768 61 L CB -0.811 41.237 42.059 -0.018 0.000 0.924 61 L HN 0.141 nan 8.230 nan 0.000 0.444 62 A N 0.192 122.993 122.820 -0.032 0.000 1.884 62 A HA -0.328 3.993 4.320 0.001 0.000 0.219 62 A C 2.558 180.126 177.584 -0.026 0.000 1.197 62 A CA 2.332 54.348 52.037 -0.035 0.000 0.637 62 A CB -0.870 18.093 19.000 -0.061 0.000 0.827 62 A HN 0.515 nan 8.150 nan 0.000 0.450 63 R N -0.640 119.840 120.500 -0.032 0.000 2.200 63 R HA -0.142 4.199 4.340 0.001 0.000 0.234 63 R C 2.260 178.553 176.300 -0.012 0.000 1.127 63 R CA 1.621 57.706 56.100 -0.025 0.000 0.989 63 R CB -0.167 30.114 30.300 -0.031 0.000 0.869 63 R HN 0.657 nan 8.270 nan 0.000 0.459 64 K N -0.023 120.372 120.400 -0.009 0.000 2.031 64 K HA -0.136 4.185 4.320 0.001 0.000 0.205 64 K C 1.895 178.500 176.600 0.008 0.000 1.049 64 K CA 1.078 57.364 56.287 -0.000 0.000 0.939 64 K CB 0.172 32.672 32.500 -0.000 0.000 0.717 64 K HN 0.122 nan 8.250 nan 0.000 0.438 65 Q N 0.539 120.345 119.800 0.010 0.000 2.030 65 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 65 Q C 2.301 178.323 176.000 0.035 0.000 0.986 65 Q CA 1.392 57.209 55.803 0.023 0.000 0.843 65 Q CB -0.691 28.058 28.738 0.019 0.000 0.904 65 Q HN 0.166 nan 8.270 nan 0.000 0.420 66 V N 2.356 122.286 119.914 0.027 0.000 2.278 66 V HA -0.306 3.815 4.120 0.001 0.000 0.251 66 V C 2.366 178.482 176.094 0.037 0.000 1.062 66 V CA 2.519 64.841 62.300 0.036 0.000 1.038 66 V CB -0.831 31.000 31.823 0.013 0.000 0.646 66 V HN 0.593 nan 8.190 nan 0.000 0.447 67 E N -0.323 119.890 120.200 0.022 0.000 2.358 67 E HA -0.152 4.198 4.350 0.001 0.000 0.195 67 E C 1.974 178.590 176.600 0.025 0.000 1.010 67 E CA 0.838 57.250 56.400 0.019 0.000 0.856 67 E CB -0.209 29.496 29.700 0.008 0.000 0.795 67 E HN 0.514 nan 8.360 nan 0.000 0.504 68 L N 0.965 122.207 121.223 0.031 0.000 2.375 68 L HA 0.104 4.445 4.340 0.001 0.000 0.215 68 L C 1.727 178.623 176.870 0.043 0.000 1.108 68 L CA 0.774 55.632 54.840 0.031 0.000 0.830 68 L CB 0.425 42.502 42.059 0.030 0.000 0.959 68 L HN 0.556 nan 8.230 nan 0.000 0.457 69 C N -3.137 116.205 119.300 0.070 0.000 2.994 69 C HA 0.672 5.133 4.460 0.001 0.000 0.284 69 C C 2.201 177.306 174.990 0.191 0.000 1.404 69 C CA -0.369 58.711 59.018 0.103 0.000 1.775 69 C CB -1.029 26.778 27.740 0.112 0.000 2.458 69 C HN 0.354 nan 8.230 nan 0.000 0.593 70 A N 1.079 123.971 122.820 0.120 0.000 1.970 70 A HA -0.065 4.255 4.320 0.001 0.000 0.216 70 A C 2.266 179.902 177.584 0.087 0.000 1.170 70 A CA 1.354 53.451 52.037 0.101 0.000 0.645 70 A CB -0.448 18.571 19.000 0.032 0.000 0.816 70 A HN 0.693 nan 8.150 nan 0.000 0.447 71 Q N -0.305 119.525 119.800 0.049 0.000 2.172 71 Q HA -0.087 4.253 4.340 0.001 0.000 0.200 71 Q C 1.751 177.741 176.000 -0.017 0.000 0.964 71 Q CA 1.176 56.985 55.803 0.009 0.000 0.855 71 Q CB 0.017 28.755 28.738 -0.000 0.000 0.918 71 Q HN 0.402 nan 8.270 nan 0.000 0.444 72 K N -0.267 120.124 120.400 -0.015 0.000 2.155 72 K HA -0.114 4.207 4.320 0.001 0.000 0.203 72 K C 1.600 178.076 176.600 -0.206 0.000 1.052 72 K CA 1.048 57.272 56.287 -0.105 0.000 0.948 72 K CB -0.225 32.205 32.500 -0.118 0.000 0.728 72 K HN 0.330 nan 8.250 nan 0.000 0.448 73 Y N 2.024 122.212 120.300 -0.186 0.000 2.569 73 Y HA -0.170 4.380 4.550 0.001 0.000 0.293 73 Y C 2.364 178.011 175.900 -0.421 0.000 1.144 73 Y CA 0.890 58.791 58.100 -0.331 0.000 1.321 73 Y CB 0.140 38.461 38.460 -0.232 0.000 0.982 73 Y HN 0.093 nan 8.280 nan 0.000 0.558 74 Q N 0.221 119.931 119.800 -0.150 0.000 2.008 74 Q HA -0.104 4.236 4.340 0.001 0.000 0.196 74 Q C 2.113 177.985 176.000 -0.214 0.000 0.973 74 Q CA 1.188 56.892 55.803 -0.165 0.000 0.826 74 Q CB -0.474 28.210 28.738 -0.089 0.000 0.894 74 Q HN 0.351 nan 8.270 nan 0.000 0.439 75 K N 0.490 120.776 120.400 -0.191 0.000 2.074 75 K HA -0.167 4.153 4.320 0.001 0.000 0.209 75 K C 2.094 178.534 176.600 -0.267 0.000 1.048 75 K CA 1.039 57.212 56.287 -0.190 0.000 0.926 75 K CB -0.325 32.082 32.500 -0.155 0.000 0.713 75 K HN 0.001 nan 8.250 nan 0.000 0.444 76 L N 0.621 121.615 121.223 -0.381 0.000 2.079 76 L HA -0.182 4.158 4.340 0.001 0.000 0.210 76 L C 2.109 178.615 176.870 -0.606 0.000 1.081 76 L CA 1.831 56.361 54.840 -0.516 0.000 0.752 76 L CB -0.494 41.129 42.059 -0.726 0.000 0.896 76 L HN 0.166 nan 8.230 nan 0.000 0.433 77 A N -0.761 121.645 122.820 -0.691 0.000 2.014 77 A HA -0.155 4.165 4.320 0.001 0.000 0.218 77 A C 2.093 179.551 177.584 -0.209 0.000 1.163 77 A CA 1.318 52.988 52.037 -0.612 0.000 0.652 77 A CB -0.545 18.128 19.000 -0.545 0.000 0.808 77 A HN 0.693 nan 8.150 nan 0.000 0.449 78 E N -0.437 119.649 120.200 -0.190 0.000 2.472 78 E HA 0.125 4.475 4.350 0.001 0.000 0.196 78 E C 1.450 177.987 176.600 -0.106 0.000 1.033 78 E CA -0.004 56.333 56.400 -0.104 0.000 0.886 78 E CB -0.184 29.464 29.700 -0.087 0.000 0.944 78 E HN 0.540 nan 8.360 nan 0.000 0.492 79 L N 1.112 122.242 121.223 -0.156 0.000 2.209 79 L HA 0.068 4.409 4.340 0.001 0.000 0.207 79 L C 0.880 177.649 176.870 -0.168 0.000 1.094 79 L CA 0.159 54.902 54.840 -0.161 0.000 0.790 79 L CB 0.392 42.335 42.059 -0.194 0.000 0.932 79 L HN -0.021 nan 8.230 nan 0.000 0.447 80 V N 2.174 122.008 119.914 -0.133 0.000 2.479 80 V HA 0.091 4.211 4.120 0.001 0.000 0.281 80 V C -1.924 174.179 176.094 0.015 0.000 1.031 80 V CA -1.133 61.127 62.300 -0.066 0.000 1.038 80 V CB 0.263 32.159 31.823 0.123 0.000 0.981 80 V HN 0.082 nan 8.190 nan 0.000 0.478 81 P HA 0.554 nan 4.420 nan 0.000 0.286 81 P C 0.277 177.655 177.300 0.129 0.000 1.261 81 P CA 0.445 63.582 63.100 0.062 0.000 0.821 81 P CB 1.314 33.046 31.700 0.053 0.000 1.013 82 A N 2.360 125.244 122.820 0.107 0.000 5.481 82 A HA -0.097 4.223 4.320 0.001 0.000 0.318 82 A C 0.905 178.577 177.584 0.146 0.000 1.837 82 A CA 1.360 53.466 52.037 0.115 0.000 0.717 82 A CB -2.246 16.825 19.000 0.118 0.000 1.349 82 A HN 0.846 nan 8.150 nan 0.000 0.388 83 G N -1.729 107.167 108.800 0.159 0.000 3.565 83 G HA2 0.535 4.495 3.960 0.001 0.000 0.346 83 G HA3 0.535 4.495 3.960 0.001 0.000 0.346 83 G C -0.119 174.928 174.900 0.245 0.000 1.363 83 G CA 0.627 45.842 45.100 0.192 0.000 1.134 83 G HN 0.639 nan 8.290 nan 0.000 0.471 84 Q N 1.173 121.157 119.800 0.306 0.000 2.115 84 Q HA 0.141 4.482 4.340 0.001 0.000 0.249 84 Q C 0.842 177.114 176.000 0.453 0.000 0.830 84 Q CA -0.689 55.329 55.803 0.358 0.000 1.104 84 Q CB 0.528 29.493 28.738 0.379 0.000 1.207 84 Q HN 0.721 nan 8.270 nan 0.000 0.464 85 Y N -0.095 120.364 120.300 0.265 0.000 2.096 85 Y HA -0.371 4.179 4.550 0.001 0.000 0.278 85 Y C 0.985 176.929 175.900 0.073 0.000 1.192 85 Y CA 2.040 60.259 58.100 0.199 0.000 1.143 85 Y CB 0.129 38.535 38.460 -0.090 0.000 0.963 85 Y HN 0.277 nan 8.280 nan 0.000 0.505 86 Y N -0.486 120.042 120.300 0.381 0.000 2.529 86 Y HA 0.043 4.594 4.550 0.001 0.000 0.290 86 Y C 2.362 178.265 175.900 0.005 0.000 1.177 86 Y CA 0.808 59.008 58.100 0.167 0.000 1.305 86 Y CB -0.278 38.289 38.460 0.177 0.000 1.047 86 Y HN 0.094 nan 8.280 nan 0.000 0.522 87 R N -1.127 119.437 120.500 0.107 0.000 2.210 87 R HA -0.030 4.311 4.340 0.001 0.000 0.203 87 R C 0.241 176.254 176.300 -0.478 0.000 1.010 87 R CA 1.154 57.133 56.100 -0.202 0.000 1.008 87 R CB 0.068 30.196 30.300 -0.286 0.000 0.923 87 R HN 0.343 nan 8.270 nan 0.000 0.469 88 Y N -1.473 118.799 120.300 -0.045 0.000 2.563 88 Y HA 0.168 4.718 4.550 0.001 0.000 0.250 88 Y C 1.767 177.227 175.900 -0.734 0.000 1.126 88 Y CA 0.032 58.067 58.100 -0.108 0.000 1.231 88 Y CB 0.740 39.216 38.460 0.026 0.000 1.288 88 Y HN 0.063 nan 8.280 nan 0.000 0.537 89 S N -0.453 114.709 115.700 -0.896 0.000 2.488 89 S HA -0.213 4.258 4.470 0.001 0.000 0.246 89 S C 1.389 175.203 174.600 -1.311 0.000 0.992 89 S CA 1.508 58.638 58.200 -1.783 0.000 0.963 89 S CB -0.180 62.455 63.200 -0.941 0.000 0.754 89 S HN 0.344 nan 8.310 nan 0.000 0.519 90 D N 1.641 121.646 120.400 -0.657 0.000 2.144 90 D HA -0.081 4.559 4.640 0.001 0.000 0.200 90 D C 1.636 177.743 176.300 -0.321 0.000 0.978 90 D CA 1.221 54.971 54.000 -0.417 0.000 0.833 90 D CB -0.323 40.300 40.800 -0.295 0.000 0.961 90 D HN 0.615 nan 8.370 nan 0.000 0.470 91 H N -1.362 117.535 119.070 -0.288 0.000 2.389 91 H HA -0.081 4.475 4.556 0.001 0.000 0.299 91 H C 1.418 176.792 175.328 0.077 0.000 1.081 91 H CA 1.663 57.700 56.048 -0.017 0.000 1.345 91 H CB -0.377 29.452 29.762 0.112 0.000 1.393 91 H HN 0.403 nan 8.280 nan 0.000 0.520 92 W N -1.604 119.796 121.300 0.166 0.000 3.132 92 W HA 0.368 5.028 4.660 0.001 0.000 0.364 92 W C 1.262 177.840 176.519 0.099 0.000 1.129 92 W CA -0.137 57.281 57.345 0.121 0.000 1.815 92 W CB -0.468 29.052 29.460 0.101 0.000 1.099 92 W HN -0.222 nan 8.180 nan 0.000 0.605 93 T N 0.758 115.204 114.554 -0.180 0.000 2.904 93 T HA -0.084 4.267 4.350 0.001 0.000 0.267 93 T C 1.344 175.954 174.700 -0.151 0.000 1.059 93 T CA 1.785 63.756 62.100 -0.214 0.000 1.137 93 T CB -0.263 68.319 68.868 -0.477 0.000 0.879 93 T HN 0.125 nan 8.240 nan 0.000 0.467 94 F N 1.058 121.052 119.950 0.074 0.000 2.118 94 F HA 0.101 4.629 4.527 0.001 0.000 0.293 94 F C 2.262 178.142 175.800 0.134 0.000 1.102 94 F CA 0.426 58.473 58.000 0.078 0.000 1.247 94 F CB -0.549 38.474 39.000 0.037 0.000 1.017 94 F HN 0.076 nan 8.300 nan 0.000 0.475 95 I N 0.092 120.878 120.570 0.361 0.000 2.145 95 I HA -0.361 3.809 4.170 0.001 0.000 0.244 95 I C 2.372 178.691 176.117 0.336 0.000 1.075 95 I CA 1.854 63.338 61.300 0.308 0.000 1.332 95 I CB -1.896 36.270 38.000 0.277 0.000 1.033 95 I HN 0.192 nan 8.210 nan 0.000 0.410 96 T N 0.395 115.187 114.554 0.398 0.000 2.684 96 T HA -0.254 4.096 4.350 0.001 0.000 0.267 96 T C 1.941 176.800 174.700 0.266 0.000 1.036 96 T CA 1.655 63.988 62.100 0.388 0.000 1.148 96 T CB -0.177 68.952 68.868 0.434 0.000 0.863 96 T HN 0.394 nan 8.240 nan 0.000 0.436 97 Q N 0.161 120.094 119.800 0.222 0.000 2.061 97 Q HA -0.082 4.258 4.340 0.001 0.000 0.204 97 Q C 2.554 178.690 176.000 0.227 0.000 0.984 97 Q CA 1.478 57.394 55.803 0.189 0.000 0.846 97 Q CB -0.149 28.670 28.738 0.135 0.000 0.902 97 Q HN 0.335 nan 8.270 nan 0.000 0.421 98 R N 0.189 120.831 120.500 0.237 0.000 2.105 98 R HA -0.150 4.191 4.340 0.001 0.000 0.239 98 R C 2.134 178.628 176.300 0.324 0.000 1.135 98 R CA 1.110 57.376 56.100 0.275 0.000 0.967 98 R CB -0.172 30.263 30.300 0.224 0.000 0.861 98 R HN 0.260 nan 8.270 nan 0.000 0.442 99 L N 0.204 121.577 121.223 0.251 0.000 2.056 99 L HA -0.199 4.141 4.340 0.001 0.000 0.207 99 L C 2.146 179.110 176.870 0.156 0.000 1.078 99 L CA 0.738 55.693 54.840 0.191 0.000 0.749 99 L CB -0.371 41.803 42.059 0.193 0.000 0.901 99 L HN 0.222 nan 8.230 nan 0.000 0.433 100 I N -0.208 120.474 120.570 0.187 0.000 2.185 100 I HA -0.369 3.802 4.170 0.001 0.000 0.246 100 I C 2.549 178.765 176.117 0.166 0.000 1.088 100 I CA 1.854 63.266 61.300 0.185 0.000 1.347 100 I CB -1.410 36.721 38.000 0.218 0.000 1.041 100 I HN 0.248 nan 8.210 nan 0.000 0.415 101 F N 1.886 121.876 119.950 0.066 0.000 2.075 101 F HA -0.168 4.359 4.527 0.001 0.000 0.297 101 F C 2.470 178.286 175.800 0.028 0.000 1.113 101 F CA 1.432 59.457 58.000 0.041 0.000 1.218 101 F CB -0.632 38.392 39.000 0.041 0.000 0.984 101 F HN -0.098 nan 8.300 nan 0.000 0.472 102 I N 0.585 120.940 120.570 -0.359 0.000 2.052 102 I HA -0.375 3.795 4.170 0.001 0.000 0.235 102 I C 2.466 178.418 176.117 -0.274 0.000 1.046 102 I CA 2.193 63.248 61.300 -0.407 0.000 1.308 102 I CB -0.768 37.166 38.000 -0.110 0.000 1.031 102 I HN 0.176 nan 8.210 nan 0.000 0.395 103 I N 0.902 121.401 120.570 -0.118 0.000 2.103 103 I HA -0.420 3.751 4.170 0.001 0.000 0.241 103 I C 2.723 178.777 176.117 -0.104 0.000 1.036 103 I CA 2.029 63.281 61.300 -0.080 0.000 1.300 103 I CB -0.607 37.386 38.000 -0.011 0.000 1.010 103 I HN 0.309 nan 8.210 nan 0.000 0.406 104 A N -0.039 122.732 122.820 -0.080 0.000 1.933 104 A HA -0.200 4.121 4.320 0.001 0.000 0.218 104 A C 2.240 179.751 177.584 -0.122 0.000 1.175 104 A CA 1.742 53.746 52.037 -0.054 0.000 0.628 104 A CB -0.795 18.224 19.000 0.031 0.000 0.814 104 A HN 0.422 nan 8.150 nan 0.000 0.444 105 L N -0.112 120.951 121.223 -0.266 0.000 1.994 105 L HA -0.116 4.224 4.340 0.001 0.000 0.208 105 L C 2.417 179.162 176.870 -0.209 0.000 1.071 105 L CA 1.997 56.658 54.840 -0.298 0.000 0.745 105 L CB -0.569 41.151 42.059 -0.565 0.000 0.892 105 L HN 0.157 nan 8.230 nan 0.000 0.431 106 V N 0.108 119.888 119.914 -0.224 0.000 2.231 106 V HA -0.349 3.771 4.120 0.001 0.000 0.248 106 V C 2.529 178.521 176.094 -0.170 0.000 1.054 106 V CA 2.126 64.321 62.300 -0.175 0.000 1.015 106 V CB -0.683 31.053 31.823 -0.145 0.000 0.638 106 V HN 0.410 nan 8.190 nan 0.000 0.444 107 I N -0.953 119.509 120.570 -0.180 0.000 2.264 107 I HA -0.263 3.908 4.170 0.001 0.000 0.248 107 I C 2.366 178.271 176.117 -0.353 0.000 1.111 107 I CA 2.032 63.174 61.300 -0.263 0.000 1.382 107 I CB -1.001 36.827 38.000 -0.288 0.000 1.060 107 I HN 0.447 nan 8.210 nan 0.000 0.418 108 Y N 1.905 121.980 120.300 -0.375 0.000 2.070 108 Y HA -0.240 4.311 4.550 0.001 0.000 0.279 108 Y C 2.609 178.322 175.900 -0.311 0.000 1.134 108 Y CA 1.737 59.592 58.100 -0.409 0.000 1.113 108 Y CB -0.546 37.658 38.460 -0.426 0.000 0.981 108 Y HN -0.037 nan 8.280 nan 0.000 0.487 109 L N 0.121 121.228 121.223 -0.193 0.000 2.051 109 L HA -0.309 4.031 4.340 0.001 0.000 0.214 109 L C 2.397 179.120 176.870 -0.245 0.000 1.076 109 L CA 2.039 56.755 54.840 -0.207 0.000 0.758 109 L CB -0.628 41.343 42.059 -0.148 0.000 0.890 109 L HN 0.430 nan 8.230 nan 0.000 0.433 110 E N -0.456 119.610 120.200 -0.224 0.000 2.005 110 E HA -0.151 4.200 4.350 0.001 0.000 0.191 110 E C 1.978 178.473 176.600 -0.176 0.000 0.987 110 E CA 1.302 57.601 56.400 -0.168 0.000 0.814 110 E CB -0.119 29.503 29.700 -0.131 0.000 0.772 110 E HN 0.484 nan 8.360 nan 0.000 0.453 111 A N -0.243 122.447 122.820 -0.217 0.000 2.288 111 A HA 0.378 4.699 4.320 0.001 0.000 0.216 111 A C 1.223 178.747 177.584 -0.100 0.000 1.199 111 A CA 0.612 52.604 52.037 -0.075 0.000 0.891 111 A CB 0.557 19.652 19.000 0.159 0.000 0.923 111 A HN 0.315 nan 8.150 nan 0.000 0.500 112 G N -0.173 108.349 108.800 -0.463 0.000 2.368 112 G HA2 -0.071 3.889 3.960 0.001 0.000 0.290 112 G HA3 -0.071 3.889 3.960 0.001 0.000 0.290 112 G C -0.198 174.651 174.900 -0.085 0.000 1.098 112 G CA 0.480 45.168 45.100 -0.687 0.000 1.073 112 G HN 1.724 nan 8.290 nan 0.000 0.511 113 F N -2.368 117.554 119.950 -0.048 0.000 2.877 113 F HA 0.788 5.316 4.527 0.000 0.000 0.319 113 F C -0.927 175.104 175.800 0.385 0.000 1.174 113 F CA -2.208 55.965 58.000 0.289 0.000 0.903 113 F CB 0.741 39.853 39.000 0.188 0.000 1.357 113 F HN 0.276 nan 8.300 nan 0.000 0.472 114 L N 3.354 124.964 121.223 0.644 0.000 2.331 114 L HA 0.616 4.956 4.340 0.001 0.000 0.278 114 L C -0.100 176.969 176.870 0.331 0.000 1.106 114 L CA -0.724 54.379 54.840 0.438 0.000 0.824 114 L CB 1.105 43.388 42.059 0.373 0.000 1.142 114 L HN 0.659 nan 8.230 nan 0.000 0.443 115 V N 2.079 122.095 119.914 0.170 0.000 2.872 115 V HA 0.339 4.459 4.120 0.001 0.000 0.307 115 V C 0.694 176.970 176.094 0.302 0.000 1.072 115 V CA -0.222 62.198 62.300 0.200 0.000 1.148 115 V CB -0.076 31.837 31.823 0.149 0.000 0.954 115 V HN 0.924 nan 8.190 nan 0.000 0.490 116 T N 1.222 115.899 114.554 0.205 0.000 2.881 116 T HA 0.393 4.743 4.350 0.001 0.000 0.278 116 T C 0.898 175.512 174.700 -0.143 0.000 0.982 116 T CA -0.491 61.653 62.100 0.073 0.000 0.989 116 T CB 1.452 70.340 68.868 0.034 0.000 1.058 116 T HN 0.680 nan 8.240 nan 0.000 0.529 117 R N 0.015 120.196 120.500 -0.531 0.000 2.120 117 R HA -0.103 4.238 4.340 0.001 0.000 0.234 117 R C 1.898 178.059 176.300 -0.231 0.000 1.123 117 R CA 1.329 57.052 56.100 -0.630 0.000 0.975 117 R CB -0.189 29.642 30.300 -0.783 0.000 0.866 117 R HN 0.718 nan 8.270 nan 0.000 0.446 118 E N -0.826 119.288 120.200 -0.144 0.000 2.077 118 E HA -0.127 4.223 4.350 0.001 0.000 0.193 118 E C 1.889 178.468 176.600 -0.034 0.000 0.989 118 E CA 1.922 58.281 56.400 -0.067 0.000 0.800 118 E CB -0.326 29.350 29.700 -0.041 0.000 0.746 118 E HN 0.233 nan 8.360 nan 0.000 0.452 119 T N 0.334 114.882 114.554 -0.012 0.000 2.708 119 T HA -0.124 4.226 4.350 0.001 0.000 0.266 119 T C 2.001 176.704 174.700 0.006 0.000 1.037 119 T CA 1.494 63.604 62.100 0.017 0.000 1.146 119 T CB -0.332 68.570 68.868 0.057 0.000 0.865 119 T HN -0.012 nan 8.240 nan 0.000 0.435 120 V N 1.752 121.669 119.914 0.004 0.000 2.515 120 V HA -0.087 4.034 4.120 0.001 0.000 0.250 120 V C 2.888 178.969 176.094 -0.021 0.000 1.058 120 V CA 1.344 63.650 62.300 0.011 0.000 1.064 120 V CB -1.345 30.515 31.823 0.063 0.000 0.675 120 V HN 0.506 nan 8.190 nan 0.000 0.461 121 A N -0.037 122.762 122.820 -0.035 0.000 1.883 121 A HA -0.269 4.052 4.320 0.001 0.000 0.217 121 A C 2.218 179.783 177.584 -0.031 0.000 1.186 121 A CA 2.057 54.072 52.037 -0.037 0.000 0.624 121 A CB -0.503 18.477 19.000 -0.032 0.000 0.822 121 A HN 0.591 nan 8.150 nan 0.000 0.444 122 E N -0.781 119.407 120.200 -0.021 0.000 2.038 122 E HA -0.203 4.148 4.350 0.001 0.000 0.195 122 E C 2.130 178.719 176.600 -0.018 0.000 1.000 122 E CA 1.718 58.109 56.400 -0.014 0.000 0.803 122 E CB -0.243 29.454 29.700 -0.005 0.000 0.750 122 E HN 0.648 nan 8.360 nan 0.000 0.448 123 M N 0.063 119.652 119.600 -0.018 0.000 2.319 123 M HA -0.097 4.383 4.480 0.001 0.000 0.265 123 M C 2.016 178.296 176.300 -0.032 0.000 1.068 123 M CA 0.980 56.269 55.300 -0.018 0.000 1.118 123 M CB 0.058 32.651 32.600 -0.011 0.000 1.395 123 M HN 0.135 nan 8.290 nan 0.000 0.435 124 L N -0.647 120.536 121.223 -0.066 0.000 2.446 124 L HA 0.165 4.506 4.340 0.001 0.000 0.219 124 L C 0.938 177.745 176.870 -0.106 0.000 1.116 124 L CA 0.111 54.875 54.840 -0.127 0.000 0.844 124 L CB -0.317 41.570 42.059 -0.285 0.000 0.970 124 L HN 0.532 nan 8.230 nan 0.000 0.457 125 G N 1.401 110.163 108.800 -0.063 0.000 2.368 125 G HA2 -0.230 3.730 3.960 0.001 0.000 0.290 125 G HA3 -0.230 3.730 3.960 0.001 0.000 0.290 125 G C -0.407 174.479 174.900 -0.023 0.000 1.098 125 G CA -0.008 45.072 45.100 -0.032 0.000 1.073 125 G HN 0.199 nan 8.290 nan 0.000 0.511 126 L N -1.000 120.215 121.223 -0.014 0.000 2.250 126 L HA 0.726 5.067 4.340 0.001 0.000 0.252 126 L C 0.241 177.145 176.870 0.055 0.000 1.054 126 L CA -1.509 53.364 54.840 0.056 0.000 0.856 126 L CB 1.344 43.429 42.059 0.045 0.000 1.443 126 L HN -0.072 nan 8.230 nan 0.000 0.427 127 K N 0.514 120.972 120.400 0.097 0.000 2.106 127 K HA 0.469 4.789 4.320 0.001 0.000 0.246 127 K C 0.693 177.327 176.600 0.057 0.000 0.987 127 K CA -0.474 55.854 56.287 0.068 0.000 0.904 127 K CB 1.925 34.472 32.500 0.078 0.000 1.071 127 K HN 0.498 nan 8.250 nan 0.000 0.453 128 I N -0.124 120.458 120.570 0.020 0.000 2.876 128 I HA -0.114 4.056 4.170 0.001 0.000 0.264 128 I C 0.855 176.972 176.117 -0.000 0.000 1.204 128 I CA 0.432 61.733 61.300 0.002 0.000 1.485 128 I CB 0.090 38.077 38.000 -0.021 0.000 1.103 128 I HN 0.471 nan 8.210 nan 0.000 0.446 129 S N -0.875 114.805 115.700 -0.034 0.000 2.546 129 S HA 0.290 4.760 4.470 0.001 0.000 0.274 129 S C 0.316 174.723 174.600 -0.321 0.000 1.121 129 S CA -0.748 57.374 58.200 -0.129 0.000 0.887 129 S CB 2.450 65.595 63.200 -0.092 0.000 1.094 129 S HN 0.103 nan 8.310 nan 0.000 0.474 130 Q N 2.691 122.117 119.800 -0.623 0.000 2.094 130 Q HA -0.286 4.054 4.340 0.001 0.000 0.217 130 Q C 1.790 177.561 176.000 -0.381 0.000 1.046 130 Q CA 3.400 58.710 55.803 -0.820 0.000 0.911 130 Q CB -1.204 27.289 28.738 -0.409 0.000 1.038 130 Q HN 0.895 nan 8.270 nan 0.000 0.422 131 S N 0.181 115.764 115.700 -0.195 0.000 2.344 131 S HA -0.184 4.287 4.470 0.001 0.000 0.217 131 S C 1.744 176.315 174.600 -0.048 0.000 1.033 131 S CA 1.308 59.456 58.200 -0.087 0.000 1.017 131 S CB -0.666 62.499 63.200 -0.057 0.000 0.941 131 S HN 0.540 nan 8.310 nan 0.000 0.430 132 E N 1.390 121.565 120.200 -0.041 0.000 2.301 132 E HA 0.038 4.388 4.350 0.001 0.000 0.202 132 E C 1.044 177.660 176.600 0.026 0.000 1.017 132 E CA 0.764 57.160 56.400 -0.006 0.000 0.831 132 E CB -0.234 29.464 29.700 -0.003 0.000 0.742 132 E HN 0.606 nan 8.360 nan 0.000 0.491 133 G N -0.363 108.459 108.800 0.037 0.000 2.350 133 G HA2 -0.048 3.913 3.960 0.001 0.000 0.282 133 G HA3 -0.048 3.913 3.960 0.001 0.000 0.282 133 G C -1.462 173.557 174.900 0.197 0.000 1.314 133 G CA -0.773 44.394 45.100 0.113 0.000 0.915 133 G HN 0.112 nan 8.290 nan 0.000 0.499 134 F N 3.625 123.647 119.950 0.120 0.000 2.549 134 F HA 0.343 4.870 4.527 0.001 0.000 0.400 134 F C 1.138 177.016 175.800 0.130 0.000 1.011 134 F CA 0.544 58.650 58.000 0.177 0.000 1.148 134 F CB 0.135 39.181 39.000 0.076 0.000 0.993 134 F HN 0.667 nan 8.300 nan 0.000 0.540 135 H N 5.859 124.733 119.070 -0.327 0.000 2.731 135 H HA 0.434 4.991 4.556 0.001 0.000 0.368 135 H C -1.400 173.824 175.328 -0.174 0.000 1.168 135 H CA -1.756 54.168 56.048 -0.205 0.000 1.181 135 H CB 1.316 30.916 29.762 -0.271 0.000 1.743 135 H HN 0.602 nan 8.280 nan 0.000 0.547 136 L N 1.883 123.074 121.223 -0.053 0.000 2.313 136 L HA 0.254 4.594 4.340 0.001 0.000 0.282 136 L C -0.463 176.410 176.870 0.004 0.000 1.092 136 L CA 0.025 54.846 54.840 -0.032 0.000 0.831 136 L CB 0.038 42.100 42.059 0.006 0.000 1.159 136 L HN 0.665 nan 8.230 nan 0.000 0.442 137 D N 2.930 123.337 120.400 0.013 0.000 2.256 137 D HA 0.209 4.849 4.640 0.001 0.000 0.250 137 D C 1.261 177.655 176.300 0.156 0.000 1.093 137 D CA -0.267 53.799 54.000 0.109 0.000 0.882 137 D CB 1.632 42.512 40.800 0.134 0.000 1.185 137 D HN 0.439 nan 8.370 nan 0.000 0.437 138 V N 3.159 123.166 119.914 0.155 0.000 2.250 138 V HA -0.321 3.799 4.120 0.001 0.000 0.253 138 V C 1.955 178.180 176.094 0.217 0.000 1.065 138 V CA 2.004 64.408 62.300 0.174 0.000 1.039 138 V CB -0.615 31.290 31.823 0.136 0.000 0.647 138 V HN 0.634 nan 8.190 nan 0.000 0.446 139 E N 0.004 120.304 120.200 0.167 0.000 2.085 139 E HA -0.205 4.145 4.350 0.001 0.000 0.194 139 E C 2.021 178.704 176.600 0.138 0.000 0.994 139 E CA 1.489 57.971 56.400 0.135 0.000 0.801 139 E CB -0.383 29.373 29.700 0.094 0.000 0.743 139 E HN 0.627 nan 8.360 nan 0.000 0.453 140 D N -0.365 120.125 120.400 0.150 0.000 2.116 140 D HA -0.210 4.430 4.640 0.001 0.000 0.193 140 D C 1.797 178.214 176.300 0.195 0.000 0.998 140 D CA 1.090 55.176 54.000 0.144 0.000 0.836 140 D CB -0.410 40.487 40.800 0.161 0.000 0.951 140 D HN 0.192 nan 8.370 nan 0.000 0.449 141 Y N 1.845 122.205 120.300 0.099 0.000 2.014 141 Y HA -0.235 4.316 4.550 0.001 0.000 0.270 141 Y C 2.459 178.440 175.900 0.135 0.000 1.145 141 Y CA 1.405 59.571 58.100 0.110 0.000 1.106 141 Y CB -0.856 37.663 38.460 0.098 0.000 0.968 141 Y HN -0.107 nan 8.280 nan 0.000 0.484 142 L N -0.398 120.884 121.223 0.099 0.000 2.151 142 L HA -0.316 4.024 4.340 0.001 0.000 0.215 142 L C 2.574 179.460 176.870 0.026 0.000 1.084 142 L CA 1.537 56.403 54.840 0.044 0.000 0.764 142 L CB -0.664 41.501 42.059 0.177 0.000 0.891 142 L HN 0.380 nan 8.230 nan 0.000 0.435 143 L N -1.100 120.138 121.223 0.025 0.000 2.044 143 L HA -0.073 4.268 4.340 0.001 0.000 0.205 143 L C 2.650 179.523 176.870 0.005 0.000 1.075 143 L CA 1.259 56.097 54.840 -0.005 0.000 0.747 143 L CB -0.880 41.184 42.059 0.008 0.000 0.903 143 L HN 0.270 nan 8.230 nan 0.000 0.435 144 G N 0.235 109.062 108.800 0.044 0.000 2.442 144 G HA2 -0.242 3.718 3.960 0.001 0.000 0.219 144 G HA3 -0.242 3.718 3.960 0.001 0.000 0.219 144 G C 1.482 176.445 174.900 0.106 0.000 1.141 144 G CA 0.532 45.694 45.100 0.104 0.000 0.763 144 G HN 0.153 nan 8.290 nan 0.000 0.554 145 I N 0.366 120.932 120.570 -0.006 0.000 2.179 145 I HA -0.078 4.092 4.170 0.001 0.000 0.242 145 I C 2.703 178.915 176.117 0.157 0.000 1.088 145 I CA 0.651 61.970 61.300 0.031 0.000 1.357 145 I CB -1.182 36.740 38.000 -0.130 0.000 1.051 145 I HN 0.109 nan 8.210 nan 0.000 0.409 146 L N 0.522 121.793 121.223 0.079 0.000 2.042 146 L HA -0.246 4.094 4.340 0.001 0.000 0.210 146 L C 2.714 179.561 176.870 -0.038 0.000 1.076 146 L CA 1.775 56.556 54.840 -0.098 0.000 0.749 146 L CB -0.643 41.222 42.059 -0.324 0.000 0.893 146 L HN 0.294 nan 8.230 nan 0.000 0.432 147 Q N -0.996 118.788 119.800 -0.027 0.000 2.096 147 Q HA -0.270 4.070 4.340 0.001 0.000 0.204 147 Q C 2.255 178.270 176.000 0.026 0.000 0.982 147 Q CA 2.146 57.895 55.803 -0.091 0.000 0.850 147 Q CB -0.275 28.342 28.738 -0.200 0.000 0.901 147 Q HN 0.534 nan 8.270 nan 0.000 0.422 148 L N 0.371 121.762 121.223 0.282 0.000 1.994 148 L HA -0.120 4.220 4.340 0.001 0.000 0.208 148 L C 2.250 179.254 176.870 0.222 0.000 1.071 148 L CA 2.269 57.357 54.840 0.412 0.000 0.745 148 L CB -0.846 41.389 42.059 0.294 0.000 0.892 148 L HN 0.217 nan 8.230 nan 0.000 0.431 149 A N -1.147 121.776 122.820 0.172 0.000 1.917 149 A HA -0.293 4.027 4.320 0.001 0.000 0.219 149 A C 2.541 180.185 177.584 0.099 0.000 1.182 149 A CA 2.275 54.399 52.037 0.144 0.000 0.633 149 A CB -1.353 17.747 19.000 0.165 0.000 0.819 149 A HN 0.589 nan 8.150 nan 0.000 0.448 150 S N -0.952 114.783 115.700 0.058 0.000 2.368 150 S HA -0.205 4.265 4.470 0.001 0.000 0.225 150 S C 2.065 176.698 174.600 0.055 0.000 1.030 150 S CA 1.868 60.081 58.200 0.021 0.000 0.999 150 S CB -0.284 62.890 63.200 -0.043 0.000 0.844 150 S HN 0.673 nan 8.310 nan 0.000 0.459 151 E N 1.003 121.267 120.200 0.107 0.000 2.107 151 E HA 0.001 4.352 4.350 0.001 0.000 0.191 151 E C 1.945 178.674 176.600 0.215 0.000 0.982 151 E CA 1.044 57.552 56.400 0.179 0.000 0.809 151 E CB -0.413 29.501 29.700 0.357 0.000 0.756 151 E HN 0.561 nan 8.360 nan 0.000 0.459 152 L N -0.050 121.277 121.223 0.173 0.000 2.083 152 L HA -0.158 4.183 4.340 0.001 0.000 0.209 152 L C 2.592 179.591 176.870 0.215 0.000 1.083 152 L CA 1.129 56.080 54.840 0.185 0.000 0.752 152 L CB -0.664 41.441 42.059 0.075 0.000 0.899 152 L HN 0.160 nan 8.230 nan 0.000 0.433 153 S N -0.056 115.730 115.700 0.143 0.000 2.369 153 S HA -0.270 4.201 4.470 0.001 0.000 0.225 153 S C 2.133 176.801 174.600 0.112 0.000 1.043 153 S CA 1.684 59.945 58.200 0.102 0.000 1.074 153 S CB -0.141 63.096 63.200 0.062 0.000 0.962 153 S HN 0.316 nan 8.310 nan 0.000 0.433 154 R N -0.952 119.622 120.500 0.122 0.000 2.103 154 R HA -0.137 4.203 4.340 0.001 0.000 0.242 154 R C 2.092 178.530 176.300 0.231 0.000 1.142 154 R CA 1.947 58.103 56.100 0.093 0.000 0.960 154 R CB -0.485 29.809 30.300 -0.010 0.000 0.858 154 R HN 0.453 nan 8.270 nan 0.000 0.439 155 F N 0.793 120.865 119.950 0.204 0.000 2.113 155 F HA -0.100 4.427 4.527 0.001 0.000 0.297 155 F C 2.207 178.072 175.800 0.109 0.000 1.103 155 F CA 1.127 59.268 58.000 0.234 0.000 1.248 155 F CB -0.733 38.359 39.000 0.154 0.000 0.999 155 F HN 0.012 nan 8.300 nan 0.000 0.475 156 A N -0.240 122.626 122.820 0.077 0.000 1.859 156 A HA -0.241 4.080 4.320 0.001 0.000 0.217 156 A C 2.235 179.755 177.584 -0.106 0.000 1.198 156 A CA 2.750 54.752 52.037 -0.059 0.000 0.629 156 A CB -1.531 17.478 19.000 0.016 0.000 0.830 156 A HN 0.435 nan 8.150 nan 0.000 0.446 157 T N 0.572 115.099 114.554 -0.044 0.000 2.536 157 T HA -0.279 4.071 4.350 0.001 0.000 0.263 157 T C 1.711 176.358 174.700 -0.088 0.000 1.115 157 T CA 2.127 64.191 62.100 -0.059 0.000 1.180 157 T CB -0.851 68.003 68.868 -0.024 0.000 0.864 157 T HN 0.706 nan 8.240 nan 0.000 0.419 158 N N 0.495 119.169 118.700 -0.042 0.000 2.192 158 N HA -0.091 4.649 4.740 0.001 0.000 0.188 158 N C 2.031 177.455 175.510 -0.143 0.000 1.013 158 N CA 1.133 54.162 53.050 -0.035 0.000 0.863 158 N CB -0.143 38.424 38.487 0.132 0.000 0.990 158 N HN 0.217 nan 8.380 nan 0.000 0.430 159 S N -0.125 115.403 115.700 -0.287 0.000 2.423 159 S HA -0.052 4.418 4.470 0.001 0.000 0.231 159 S C 2.040 176.479 174.600 -0.269 0.000 1.014 159 S CA 0.598 58.593 58.200 -0.343 0.000 0.965 159 S CB 0.015 62.934 63.200 -0.468 0.000 0.785 159 S HN 0.157 nan 8.310 nan 0.000 0.495 160 V N 1.523 121.268 119.914 -0.282 0.000 2.407 160 V HA -0.109 4.012 4.120 0.001 0.000 0.245 160 V C 2.374 178.300 176.094 -0.279 0.000 1.041 160 V CA 1.796 63.855 62.300 -0.402 0.000 1.040 160 V CB -1.549 30.035 31.823 -0.399 0.000 0.671 160 V HN 0.456 nan 8.190 nan 0.000 0.455 161 T N 0.033 114.491 114.554 -0.160 0.000 2.849 161 T HA -0.170 4.180 4.350 0.001 0.000 0.270 161 T C 1.588 176.255 174.700 -0.054 0.000 1.066 161 T CA 1.640 63.690 62.100 -0.084 0.000 1.130 161 T CB -0.307 68.534 68.868 -0.046 0.000 0.864 161 T HN 0.352 nan 8.240 nan 0.000 0.481 162 M N -0.011 119.548 119.600 -0.069 0.000 2.428 162 M HA 0.310 4.790 4.480 0.001 0.000 0.239 162 M C 1.622 177.926 176.300 0.007 0.000 1.121 162 M CA 0.148 55.434 55.300 -0.024 0.000 1.019 162 M CB 0.637 33.221 32.600 -0.026 0.000 1.485 162 M HN 0.410 nan 8.290 nan 0.000 0.484 163 G N 0.796 109.593 108.800 -0.006 0.000 2.143 163 G HA2 -0.226 3.735 3.960 0.001 0.000 0.249 163 G HA3 -0.226 3.735 3.960 0.001 0.000 0.249 163 G C -0.120 174.940 174.900 0.266 0.000 0.981 163 G CA 0.173 45.393 45.100 0.200 0.000 0.665 163 G HN 0.484 nan 8.290 nan 0.000 0.528 164 D N -0.049 120.387 120.400 0.060 0.000 2.522 164 D HA 0.441 5.081 4.640 0.001 0.000 0.218 164 D C 1.266 177.597 176.300 0.051 0.000 1.149 164 D CA -0.795 53.251 54.000 0.078 0.000 0.981 164 D CB -0.154 40.640 40.800 -0.010 0.000 1.041 164 D HN 0.264 nan 8.370 nan 0.000 0.518 165 Y N 1.083 121.366 120.300 -0.028 0.000 2.242 165 Y HA -0.073 4.477 4.550 0.001 0.000 0.291 165 Y C 2.321 178.213 175.900 -0.012 0.000 1.137 165 Y CA 0.905 58.992 58.100 -0.021 0.000 1.181 165 Y CB 0.046 38.500 38.460 -0.011 0.000 0.989 165 Y HN 0.406 nan 8.280 nan 0.000 0.527 166 E N 0.051 120.354 120.200 0.170 0.000 2.076 166 E HA -0.181 4.170 4.350 0.001 0.000 0.190 166 E C 2.437 179.086 176.600 0.081 0.000 0.979 166 E CA 0.379 56.847 56.400 0.113 0.000 0.807 166 E CB 0.001 29.757 29.700 0.094 0.000 0.761 166 E HN 0.326 nan 8.360 nan 0.000 0.454 167 R N 0.565 121.097 120.500 0.052 0.000 2.073 167 R HA -0.139 4.201 4.340 0.001 0.000 0.234 167 R C 2.495 178.814 176.300 0.031 0.000 1.134 167 R CA 1.653 57.779 56.100 0.043 0.000 0.952 167 R CB -0.531 29.771 30.300 0.004 0.000 0.850 167 R HN 0.059 nan 8.270 nan 0.000 0.433 168 S N 0.531 116.205 115.700 -0.044 0.000 2.392 168 S HA -0.161 4.309 4.470 0.001 0.000 0.232 168 S C 1.951 176.548 174.600 -0.005 0.000 1.041 168 S CA 1.510 59.670 58.200 -0.067 0.000 1.026 168 S CB -0.235 62.882 63.200 -0.138 0.000 0.845 168 S HN 0.443 nan 8.310 nan 0.000 0.465 169 L N 0.901 122.138 121.223 0.024 0.000 2.270 169 L HA 0.057 4.397 4.340 0.001 0.000 0.210 169 L C 2.393 179.315 176.870 0.087 0.000 1.104 169 L CA 0.588 55.436 54.840 0.014 0.000 0.804 169 L CB -0.507 41.572 42.059 0.033 0.000 0.937 169 L HN 0.320 nan 8.230 nan 0.000 0.450 170 N N 0.603 119.407 118.700 0.173 0.000 2.207 170 N HA -0.066 4.674 4.740 0.001 0.000 0.182 170 N C 1.948 177.651 175.510 0.321 0.000 1.020 170 N CA 1.197 54.415 53.050 0.280 0.000 0.858 170 N CB -0.063 38.557 38.487 0.222 0.000 0.991 170 N HN 0.272 nan 8.380 nan 0.000 0.427 171 I N 0.991 121.720 120.570 0.265 0.000 2.151 171 I HA -0.275 3.895 4.170 0.001 0.000 0.243 171 I C 2.352 178.615 176.117 0.242 0.000 1.080 171 I CA 1.003 62.466 61.300 0.273 0.000 1.339 171 I CB -0.318 37.808 38.000 0.211 0.000 1.039 171 I HN 0.012 nan 8.210 nan 0.000 0.409 172 S N -0.574 115.207 115.700 0.136 0.000 2.353 172 S HA -0.214 4.256 4.470 0.001 0.000 0.222 172 S C 2.046 176.701 174.600 0.092 0.000 1.035 172 S CA 1.173 59.411 58.200 0.064 0.000 1.025 172 S CB -0.453 62.722 63.200 -0.043 0.000 0.902 172 S HN 0.440 nan 8.310 nan 0.000 0.440 173 H N -0.554 118.604 119.070 0.147 0.000 2.357 173 H HA -0.142 4.414 4.556 0.000 0.000 0.296 173 H C 1.984 177.408 175.328 0.159 0.000 1.108 173 H CA 1.700 57.831 56.048 0.137 0.000 1.273 173 H CB -0.646 29.205 29.762 0.150 0.000 1.367 173 H HN 0.457 nan 8.280 nan 0.000 0.498 174 F N 0.999 121.082 119.950 0.222 0.000 2.113 174 F HA -0.115 4.412 4.527 0.001 0.000 0.297 174 F C 2.537 178.389 175.800 0.087 0.000 1.103 174 F CA 0.909 59.009 58.000 0.167 0.000 1.248 174 F CB -0.479 38.643 39.000 0.203 0.000 0.999 174 F HN -0.044 nan 8.300 nan 0.000 0.475 175 I N 0.237 120.918 120.570 0.185 0.000 2.208 175 I HA -0.285 3.886 4.170 0.001 0.000 0.245 175 I C 2.728 178.850 176.117 0.008 0.000 1.097 175 I CA 1.478 62.822 61.300 0.074 0.000 1.363 175 I CB -1.421 36.647 38.000 0.113 0.000 1.051 175 I HN 0.324 nan 8.210 nan 0.000 0.413 176 G N 0.350 109.173 108.800 0.038 0.000 2.442 176 G HA2 -0.261 3.700 3.960 0.001 0.000 0.219 176 G HA3 -0.261 3.700 3.960 0.001 0.000 0.219 176 G C 1.244 176.137 174.900 -0.013 0.000 1.141 176 G CA 1.046 46.165 45.100 0.032 0.000 0.763 176 G HN 0.290 nan 8.290 nan 0.000 0.554 177 D N 0.212 120.570 120.400 -0.070 0.000 2.149 177 D HA 0.009 4.650 4.640 0.001 0.000 0.201 177 D C 2.629 178.793 176.300 -0.227 0.000 0.972 177 D CA 0.173 54.090 54.000 -0.138 0.000 0.835 177 D CB -0.211 40.485 40.800 -0.172 0.000 0.966 177 D HN 0.266 nan 8.370 nan 0.000 0.476 178 L N 0.730 121.772 121.223 -0.301 0.000 2.187 178 L HA -0.176 4.164 4.340 0.001 0.000 0.213 178 L C 1.886 178.636 176.870 -0.200 0.000 1.100 178 L CA 0.798 55.451 54.840 -0.311 0.000 0.765 178 L CB -0.289 41.673 42.059 -0.162 0.000 0.904 178 L HN 0.081 nan 8.230 nan 0.000 0.437 179 N N -0.801 117.892 118.700 -0.012 0.000 2.197 179 N HA -0.092 4.649 4.740 0.001 0.000 0.184 179 N C 1.791 177.321 175.510 0.033 0.000 1.030 179 N CA 1.714 54.830 53.050 0.111 0.000 0.851 179 N CB -0.628 37.915 38.487 0.093 0.000 1.003 179 N HN 0.192 nan 8.380 nan 0.000 0.430 180 T N 0.689 115.233 114.554 -0.016 0.000 2.684 180 T HA -0.206 4.145 4.350 0.001 0.000 0.267 180 T C 1.893 176.551 174.700 -0.071 0.000 1.032 180 T CA 1.774 63.855 62.100 -0.031 0.000 1.155 180 T CB -0.842 68.002 68.868 -0.040 0.000 0.857 180 T HN 0.455 nan 8.240 nan 0.000 0.457 181 G N 0.191 108.889 108.800 -0.171 0.000 2.404 181 G HA2 -0.063 3.898 3.960 0.001 0.000 0.215 181 G HA3 -0.063 3.898 3.960 0.001 0.000 0.215 181 G C 1.214 175.950 174.900 -0.273 0.000 1.174 181 G CA 0.315 45.240 45.100 -0.292 0.000 0.780 181 G HN 0.468 nan 8.290 nan 0.000 0.537 182 F N 0.503 120.440 119.950 -0.022 0.000 2.234 182 F HA 0.215 4.743 4.527 0.000 0.000 0.296 182 F C 2.714 178.510 175.800 -0.008 0.000 1.089 182 F CA 0.651 58.642 58.000 -0.015 0.000 1.343 182 F CB -0.473 38.515 39.000 -0.021 0.000 1.040 182 F HN -0.055 nan 8.300 nan 0.000 0.498 183 R N 0.156 120.754 120.500 0.164 0.000 2.159 183 R HA -0.244 4.097 4.340 0.001 0.000 0.252 183 R C 1.713 178.050 176.300 0.063 0.000 1.144 183 R CA 1.584 57.737 56.100 0.089 0.000 0.961 183 R CB -0.840 29.491 30.300 0.053 0.000 0.877 183 R HN 0.142 nan 8.270 nan 0.000 0.444 184 L N 0.368 121.614 121.223 0.040 0.000 2.721 184 L HA -0.124 4.216 4.340 0.001 0.000 0.241 184 L C 0.885 177.780 176.870 0.042 0.000 1.168 184 L CA 1.225 56.081 54.840 0.026 0.000 0.866 184 L CB -0.100 41.960 42.059 0.002 0.000 0.996 184 L HN 0.201 nan 8.230 nan 0.000 0.451 185 L N -2.531 118.733 121.223 0.069 0.000 2.815 185 L HA 0.277 4.618 4.340 0.001 0.000 0.241 185 L C 0.504 177.412 176.870 0.064 0.000 1.047 185 L CA -0.107 54.777 54.840 0.073 0.000 0.939 185 L CB -0.328 41.797 42.059 0.110 0.000 1.490 185 L HN 0.214 nan 8.230 nan 0.000 0.510 186 N N 0.000 118.743 118.700 0.071 0.000 1.763 186 N HA 0.000 4.740 4.740 0.001 0.000 0.220 186 N CA 0.000 53.078 53.050 0.047 0.000 0.885 186 N CB 0.000 38.505 38.487 0.030 0.000 1.341 186 N HN 0.000 nan 8.380 nan 0.000 0.667