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 2a3y_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 0.000 175.310 175.328 -0.030 0.000 0.993 1 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 1 H CB 0.000 29.735 29.762 -0.046 0.000 1.292 2 T N 2.698 117.064 114.554 -0.312 0.000 2.794 2 T HA 0.213 3.924 4.350 -1.065 0.000 0.280 2 T C -0.701 173.843 174.700 -0.260 0.000 0.987 2 T CA -0.505 61.383 62.100 -0.352 0.000 0.993 2 T CB 2.131 70.945 68.868 -0.090 0.000 0.939 2 T HN 0.219 nan 8.240 nan 0.000 0.449 3 D N 2.833 123.082 120.400 -0.252 0.000 2.339 3 D HA 0.172 4.173 4.640 -1.065 0.000 0.241 3 D C -0.138 175.967 176.300 -0.325 0.000 1.183 3 D CA -0.634 53.224 54.000 -0.237 0.000 0.859 3 D CB 0.742 41.457 40.800 -0.142 0.000 1.067 3 D HN 0.156 nan 8.370 nan 0.000 0.484 4 L N 2.945 123.833 121.223 -0.558 0.000 2.848 4 L HA 0.189 3.890 4.340 -1.065 0.000 0.240 4 L C 0.459 177.139 176.870 -0.317 0.000 1.232 4 L CA -0.096 54.313 54.840 -0.717 0.000 1.031 4 L CB -0.749 40.317 42.059 -1.656 0.000 1.338 4 L HN 0.234 nan 8.230 nan 0.000 0.509 5 S N 0.481 116.111 115.700 -0.116 0.000 2.575 5 S HA 0.290 4.120 4.470 -1.065 0.000 0.295 5 S C 1.415 176.040 174.600 0.042 0.000 1.267 5 S CA 0.760 58.998 58.200 0.062 0.000 1.074 5 S CB 0.056 63.275 63.200 0.032 0.000 0.829 5 S HN 0.744 nan 8.310 nan 0.000 0.497 6 G N 3.125 111.973 108.800 0.080 0.000 2.166 6 G HA2 -0.260 3.061 3.960 -1.065 0.000 0.260 6 G HA3 -0.260 3.061 3.960 -1.065 0.000 0.260 6 G C -0.079 174.816 174.900 -0.009 0.000 0.986 6 G CA 0.501 45.603 45.100 0.003 0.000 0.683 6 G HN 0.601 nan 8.290 nan 0.000 0.527 7 K N -0.718 119.721 120.400 0.065 0.000 2.340 7 K HA 0.786 4.466 4.320 -1.065 0.000 0.244 7 K C 0.068 176.758 176.600 0.151 0.000 0.973 7 K CA -0.470 55.832 56.287 0.026 0.000 0.828 7 K CB 2.936 35.380 32.500 -0.095 0.000 1.226 7 K HN 0.575 nan 8.250 nan 0.000 0.437 8 V N -1.824 118.129 119.914 0.065 0.000 3.130 8 V HA 0.582 4.063 4.120 -1.065 0.000 0.310 8 V C -1.099 175.008 176.094 0.022 0.000 1.158 8 V CA -1.152 61.226 62.300 0.129 0.000 1.029 8 V CB 1.214 33.157 31.823 0.200 0.000 1.057 8 V HN 0.481 nan 8.190 nan 0.000 0.436 9 F N 1.230 121.304 119.950 0.207 0.000 2.411 9 F HA 0.664 4.549 4.527 -1.070 0.000 0.350 9 F C 0.337 176.095 175.800 -0.070 0.000 1.114 9 F CA -0.804 57.166 58.000 -0.049 0.000 1.135 9 F CB 1.588 40.518 39.000 -0.117 0.000 1.120 9 F HN 0.312 nan 8.300 nan 0.000 0.495 10 V N 5.326 125.233 119.914 -0.011 0.000 2.347 10 V HA 0.263 3.743 4.120 -1.065 0.000 0.280 10 V C -0.518 175.392 176.094 -0.306 0.000 1.021 10 V CA -0.768 61.509 62.300 -0.039 0.000 0.847 10 V CB 0.626 32.431 31.823 -0.030 0.000 0.990 10 V HN 0.412 nan 8.190 nan 0.000 0.444 11 F N 6.653 126.610 119.950 0.011 0.000 2.309 11 F HA 0.404 4.292 4.527 -1.065 0.000 0.366 11 F C -1.636 174.048 175.800 -0.193 0.000 1.104 11 F CA -2.292 55.651 58.000 -0.094 0.000 1.179 11 F CB 1.079 40.088 39.000 0.014 0.000 1.437 11 F HN 0.393 nan 8.300 nan 0.000 0.528 12 P HA 0.012 nan 4.420 nan 0.000 0.245 12 P C -0.504 176.765 177.300 -0.052 0.000 1.206 12 P CA 0.490 63.484 63.100 -0.178 0.000 0.781 12 P CB 0.308 31.786 31.700 -0.370 0.000 0.994 13 R N -1.752 118.750 120.500 0.003 0.000 2.710 13 R HA 0.477 4.178 4.340 -1.065 0.000 0.270 13 R C -1.013 175.303 176.300 0.028 0.000 1.021 13 R CA -0.973 55.158 56.100 0.051 0.000 0.889 13 R CB 0.957 31.356 30.300 0.164 0.000 1.243 13 R HN -0.257 nan 8.270 nan 0.000 0.464 14 E N 1.562 121.767 120.200 0.007 0.000 2.316 14 E HA 0.299 4.010 4.350 -1.065 0.000 0.275 14 E C -1.007 175.615 176.600 0.035 0.000 1.029 14 E CA -0.079 56.320 56.400 -0.001 0.000 0.871 14 E CB 0.802 30.493 29.700 -0.015 0.000 1.022 14 E HN 0.687 nan 8.360 nan 0.000 0.418 15 S N 1.855 117.578 115.700 0.039 0.000 2.661 15 S HA 0.189 4.020 4.470 -1.065 0.000 0.268 15 S C -0.431 174.205 174.600 0.060 0.000 1.162 15 S CA -0.744 57.492 58.200 0.060 0.000 0.817 15 S CB 1.406 64.659 63.200 0.088 0.000 1.141 15 S HN 0.326 nan 8.310 nan 0.000 0.477 16 V N 0.933 120.900 119.914 0.087 0.000 3.483 16 V HA 0.258 3.739 4.120 -1.065 0.000 0.301 16 V C 0.948 177.153 176.094 0.187 0.000 1.389 16 V CA 1.358 63.734 62.300 0.127 0.000 1.101 16 V CB -0.462 31.441 31.823 0.133 0.000 0.971 16 V HN 1.045 nan 8.190 nan 0.000 0.434 17 T N -1.289 113.356 114.554 0.151 0.000 3.085 17 T HA 0.184 3.895 4.350 -1.065 0.000 0.241 17 T C 0.302 175.130 174.700 0.212 0.000 0.988 17 T CA -0.139 62.090 62.100 0.214 0.000 1.117 17 T CB 0.038 69.004 68.868 0.164 0.000 0.978 17 T HN 0.379 nan 8.240 nan 0.000 0.454 18 D N 3.853 124.334 120.400 0.136 0.000 2.382 18 D HA 0.166 4.167 4.640 -1.065 0.000 0.259 18 D C 0.114 176.507 176.300 0.156 0.000 1.224 18 D CA 0.448 54.529 54.000 0.135 0.000 0.894 18 D CB 0.150 41.068 40.800 0.196 0.000 1.127 18 D HN 0.625 nan 8.370 nan 0.000 0.487 19 H N -1.503 117.580 119.070 0.022 0.000 3.037 19 H HA 0.535 4.451 4.556 -1.066 0.000 0.355 19 H C -1.648 173.691 175.328 0.017 0.000 1.263 19 H CA -1.042 54.996 56.048 -0.016 0.000 1.129 19 H CB 0.615 30.169 29.762 -0.348 0.000 1.861 19 H HN 0.019 nan 8.280 nan 0.000 0.546 20 V N 2.454 122.418 119.914 0.083 0.000 2.448 20 V HA 0.186 3.667 4.120 -1.065 0.000 0.295 20 V C -0.249 175.853 176.094 0.014 0.000 1.025 20 V CA -0.953 61.283 62.300 -0.108 0.000 0.859 20 V CB 1.363 32.905 31.823 -0.468 0.000 0.988 20 V HN 0.659 nan 8.190 nan 0.000 0.431 21 N N 4.015 122.744 118.700 0.048 0.000 2.488 21 N HA 0.425 4.526 4.740 -1.065 0.000 0.274 21 N C -0.872 174.676 175.510 0.063 0.000 1.111 21 N CA -0.437 52.647 53.050 0.057 0.000 0.974 21 N CB 1.724 40.244 38.487 0.055 0.000 1.089 21 N HN 0.360 nan 8.380 nan 0.000 0.465 22 L N 3.567 124.810 121.223 0.034 0.000 2.295 22 L HA 0.456 4.157 4.340 -1.065 0.000 0.281 22 L C -0.278 176.621 176.870 0.048 0.000 1.018 22 L CA -0.512 54.381 54.840 0.089 0.000 0.841 22 L CB 0.539 42.665 42.059 0.112 0.000 1.218 22 L HN 0.405 nan 8.230 nan 0.000 0.424 23 I N 2.440 123.046 120.570 0.059 0.000 2.371 23 I HA 0.386 3.917 4.170 -1.065 0.000 0.290 23 I C 0.675 176.819 176.117 0.044 0.000 1.028 23 I CA 0.262 61.577 61.300 0.024 0.000 1.345 23 I CB 1.309 39.313 38.000 0.006 0.000 1.407 23 I HN 0.504 nan 8.210 nan 0.000 0.501 24 T N 6.219 120.791 114.554 0.031 0.000 2.912 24 T HA 0.537 4.248 4.350 -1.065 0.000 0.299 24 T C -2.245 172.478 174.700 0.038 0.000 1.052 24 T CA -1.379 60.752 62.100 0.051 0.000 0.996 24 T CB 1.572 70.489 68.868 0.081 0.000 1.070 24 T HN 0.477 nan 8.240 nan 0.000 0.465 25 P HA 0.273 nan 4.420 nan 0.000 0.249 25 P C -0.030 177.299 177.300 0.049 0.000 1.544 25 P CA -0.385 62.739 63.100 0.039 0.000 0.932 25 P CB -0.374 31.347 31.700 0.035 0.000 1.524 26 L N 0.681 121.942 121.223 0.063 0.000 2.530 26 L HA 0.052 3.753 4.340 -1.065 0.000 0.273 26 L C 1.423 178.333 176.870 0.067 0.000 1.141 26 L CA 0.664 55.552 54.840 0.081 0.000 0.905 26 L CB 0.122 42.253 42.059 0.121 0.000 1.202 26 L HN 0.002 nan 8.230 nan 0.000 0.473 27 E N 3.090 123.323 120.200 0.056 0.000 2.290 27 E HA 0.086 3.797 4.350 -1.065 0.000 0.197 27 E C 0.025 176.646 176.600 0.034 0.000 0.948 27 E CA 0.048 56.472 56.400 0.039 0.000 0.895 27 E CB 0.500 30.217 29.700 0.028 0.000 0.865 27 E HN 0.538 nan 8.360 nan 0.000 0.486 28 K N 2.322 122.747 120.400 0.041 0.000 2.234 28 K HA 0.264 3.945 4.320 -1.065 0.000 0.282 28 K C -2.589 174.039 176.600 0.045 0.000 1.039 28 K CA -1.941 54.360 56.287 0.023 0.000 0.928 28 K CB 1.323 33.836 32.500 0.022 0.000 1.039 28 K HN -0.046 nan 8.250 nan 0.000 0.470 29 P HA 0.018 nan 4.420 nan 0.000 0.267 29 P C -0.621 176.740 177.300 0.102 0.000 1.205 29 P CA 0.049 63.176 63.100 0.044 0.000 0.765 29 P CB 0.414 32.087 31.700 -0.045 0.000 0.828 30 L N 3.275 124.617 121.223 0.199 0.000 2.380 30 L HA 0.162 3.862 4.340 -1.065 0.000 0.273 30 L C 1.865 178.999 176.870 0.441 0.000 1.138 30 L CA 0.147 55.158 54.840 0.284 0.000 0.832 30 L CB 0.545 42.781 42.059 0.294 0.000 1.124 30 L HN 0.520 nan 8.230 nan 0.000 0.454 31 Q N 1.191 121.235 119.800 0.408 0.000 2.423 31 Q HA 0.220 3.921 4.340 -1.065 0.000 0.231 31 Q C -0.307 175.849 176.000 0.260 0.000 0.894 31 Q CA 0.081 56.133 55.803 0.415 0.000 0.938 31 Q CB 0.752 29.697 28.738 0.344 0.000 1.079 31 Q HN 0.604 nan 8.270 nan 0.000 0.552 32 N N 0.739 119.601 118.700 0.271 0.000 2.260 32 N HA 0.482 4.583 4.740 -1.065 0.000 0.293 32 N C -1.538 174.183 175.510 0.351 0.000 1.058 32 N CA -0.407 52.750 53.050 0.178 0.000 0.824 32 N CB 2.238 40.762 38.487 0.062 0.000 1.551 32 N HN 0.206 nan 8.380 nan 0.000 0.475 33 F N -1.568 118.507 119.950 0.207 0.000 2.654 33 F HA 0.684 5.271 4.527 0.100 0.000 0.308 33 F C -1.224 174.687 175.800 0.185 0.000 1.108 33 F CA -0.646 57.478 58.000 0.207 0.000 0.957 33 F CB 1.587 40.705 39.000 0.196 0.000 1.309 33 F HN 0.116 nan 8.300 nan 0.000 0.446 34 T N 3.705 118.520 114.554 0.435 0.000 2.881 34 T HA 0.655 4.366 4.350 -1.065 0.000 0.290 34 T C -1.768 173.284 174.700 0.588 0.000 1.000 34 T CA -0.454 61.863 62.100 0.361 0.000 0.978 34 T CB 1.628 70.605 68.868 0.182 0.000 0.997 34 T HN 0.865 nan 8.240 nan 0.000 0.443 35 L N 3.057 124.533 121.223 0.422 0.000 2.376 35 L HA 0.803 4.504 4.340 -1.065 0.000 0.275 35 L C -1.378 175.620 176.870 0.213 0.000 0.987 35 L CA -0.253 54.757 54.840 0.284 0.000 0.828 35 L CB 0.920 43.012 42.059 0.056 0.000 1.249 35 L HN 0.785 nan 8.230 nan 0.000 0.409 36 c N 5.056 123.828 118.600 0.287 0.000 2.507 36 c HA 0.934 4.865 4.570 -1.065 0.000 0.319 36 c C -0.571 173.609 174.090 0.150 0.000 1.208 36 c CA -0.653 55.743 56.329 0.113 0.000 1.619 36 c CB 0.797 43.537 42.510 0.382 0.000 2.230 36 c HN 0.835 nan 8.230 nan 0.000 0.492 37 F N -0.364 119.518 119.950 -0.114 0.000 2.773 37 F HA 0.719 4.598 4.527 -1.080 0.000 0.314 37 F C -0.994 174.774 175.800 -0.053 0.000 1.160 37 F CA -1.255 56.701 58.000 -0.074 0.000 0.920 37 F CB 0.949 39.916 39.000 -0.056 0.000 1.323 37 F HN 0.371 nan 8.300 nan 0.000 0.457 38 R N 1.063 121.779 120.500 0.360 0.000 2.514 38 R HA 0.899 4.600 4.340 -1.065 0.000 0.301 38 R C -1.353 175.328 176.300 0.635 0.000 0.962 38 R CA -0.967 55.413 56.100 0.466 0.000 0.882 38 R CB 1.917 32.462 30.300 0.409 0.000 1.143 38 R HN 1.047 nan 8.270 nan 0.000 0.452 39 A N 2.540 125.724 122.820 0.606 0.000 2.475 39 A HA 0.545 4.226 4.320 -1.065 0.000 0.301 39 A C -2.072 175.677 177.584 0.275 0.000 1.059 39 A CA -0.464 51.885 52.037 0.520 0.000 0.710 39 A CB 1.588 20.912 19.000 0.539 0.000 1.288 39 A HN 0.629 nan 8.150 nan 0.000 0.408 40 Y N 1.302 121.563 120.300 -0.064 0.000 2.317 40 Y HA 0.655 4.565 4.550 -1.067 0.000 0.325 40 Y C -0.514 175.268 175.900 -0.196 0.000 1.066 40 Y CA -0.933 56.915 58.100 -0.419 0.000 1.203 40 Y CB 1.595 39.223 38.460 -1.387 0.000 1.127 40 Y HN 0.914 nan 8.280 nan 0.000 0.451 41 S N 3.297 118.933 115.700 -0.107 0.000 2.546 41 S HA 0.493 4.323 4.470 -1.065 0.000 0.274 41 S C -0.905 173.556 174.600 -0.233 0.000 1.121 41 S CA -0.557 57.437 58.200 -0.343 0.000 0.887 41 S CB 1.050 63.968 63.200 -0.471 0.000 1.094 41 S HN 0.659 nan 8.310 nan 0.000 0.474 42 D N 2.855 123.079 120.400 -0.294 0.000 2.559 42 D HA 0.234 4.235 4.640 -1.065 0.000 0.234 42 D C 0.115 176.489 176.300 0.125 0.000 1.226 42 D CA -0.283 53.620 54.000 -0.161 0.000 0.830 42 D CB -0.326 40.265 40.800 -0.347 0.000 1.028 42 D HN 0.391 nan 8.370 nan 0.000 0.492 43 L N 0.568 121.820 121.223 0.048 0.000 2.416 43 L HA 0.145 3.846 4.340 -1.065 0.000 0.272 43 L C 1.219 178.234 176.870 0.241 0.000 1.161 43 L CA -0.122 54.769 54.840 0.085 0.000 0.845 43 L CB 1.254 43.249 42.059 -0.106 0.000 1.119 43 L HN 0.024 nan 8.230 nan 0.000 0.464 44 S N 1.320 117.079 115.700 0.098 0.000 2.456 44 S HA 0.046 3.876 4.470 -1.065 0.000 0.224 44 S C 0.760 175.318 174.600 -0.070 0.000 1.035 44 S CA -0.039 58.095 58.200 -0.110 0.000 0.940 44 S CB 0.153 63.279 63.200 -0.124 0.000 0.799 44 S HN 0.662 nan 8.310 nan 0.000 0.508 45 R N 1.385 121.893 120.500 0.014 0.000 2.738 45 R HA 0.626 4.326 4.340 -1.065 0.000 0.275 45 R C 0.153 176.463 176.300 0.017 0.000 1.121 45 R CA -0.205 55.902 56.100 0.011 0.000 1.207 45 R CB 0.113 30.434 30.300 0.034 0.000 1.141 45 R HN 0.067 nan 8.270 nan 0.000 0.571 46 A N 0.845 123.635 122.820 -0.050 0.000 2.445 46 A HA 0.357 4.038 4.320 -1.065 0.000 0.242 46 A C -0.842 176.659 177.584 -0.139 0.000 1.075 46 A CA -0.179 51.724 52.037 -0.223 0.000 0.777 46 A CB -0.263 18.672 19.000 -0.109 0.000 1.013 46 A HN 0.744 nan 8.150 nan 0.000 0.493 47 Y N -0.828 119.220 120.300 -0.419 0.000 2.624 47 Y HA 0.660 4.570 4.550 -1.066 0.000 0.334 47 Y C -0.241 175.463 175.900 -0.327 0.000 1.155 47 Y CA -0.856 57.099 58.100 -0.242 0.000 1.046 47 Y CB 0.757 39.200 38.460 -0.028 0.000 1.316 47 Y HN 0.557 nan 8.280 nan 0.000 0.457 48 S N 1.988 117.789 115.700 0.168 0.000 2.513 48 S HA 0.403 4.233 4.470 -1.065 0.000 0.276 48 S C 0.173 174.889 174.600 0.194 0.000 1.254 48 S CA -0.561 57.772 58.200 0.222 0.000 1.053 48 S CB 0.474 63.819 63.200 0.242 0.000 0.958 48 S HN 0.688 nan 8.310 nan 0.000 0.491 49 L N 3.875 125.204 121.223 0.177 0.000 2.189 49 L HA 0.483 4.184 4.340 -1.065 0.000 0.199 49 L C 0.205 177.011 176.870 -0.106 0.000 1.074 49 L CA 1.210 56.049 54.840 -0.001 0.000 0.783 49 L CB -0.691 41.515 42.059 0.244 0.000 0.955 49 L HN 0.769 nan 8.230 nan 0.000 0.460 50 F N -0.029 119.879 119.950 -0.069 0.000 2.612 50 F HA 0.405 4.325 4.527 -1.011 0.000 0.332 50 F C -0.179 175.661 175.800 0.067 0.000 1.167 50 F CA -0.609 57.354 58.000 -0.062 0.000 0.970 50 F CB 1.520 40.506 39.000 -0.023 0.000 1.234 50 F HN -0.235 nan 8.300 nan 0.000 0.453 51 S N 6.147 121.682 115.700 -0.275 0.000 2.456 51 S HA 0.473 4.304 4.470 -1.065 0.000 0.316 51 S C -1.839 172.652 174.600 -0.181 0.000 1.089 51 S CA -0.302 57.831 58.200 -0.113 0.000 1.101 51 S CB 0.508 63.668 63.200 -0.067 0.000 0.995 51 S HN 0.583 nan 8.310 nan 0.000 0.468 52 Y N 5.542 125.767 120.300 -0.124 0.000 2.349 52 Y HA 0.610 4.545 4.550 -1.024 0.000 0.324 52 Y C -1.117 174.792 175.900 0.015 0.000 1.005 52 Y CA -1.022 57.036 58.100 -0.069 0.000 1.240 52 Y CB 0.706 39.208 38.460 0.070 0.000 1.117 52 Y HN 0.665 nan 8.280 nan 0.000 0.463 53 N N 2.315 121.065 118.700 0.084 0.000 2.292 53 N HA 0.624 4.724 4.740 -1.065 0.000 0.303 53 N C -0.654 174.955 175.510 0.165 0.000 1.140 53 N CA -0.394 52.747 53.050 0.151 0.000 0.788 53 N CB 2.068 40.623 38.487 0.114 0.000 1.361 53 N HN 0.666 nan 8.380 nan 0.000 0.489 54 T N -2.257 112.407 114.554 0.184 0.000 2.883 54 T HA 0.378 4.089 4.350 -1.065 0.000 0.284 54 T C -0.405 174.185 174.700 -0.183 0.000 1.041 54 T CA -0.902 61.239 62.100 0.069 0.000 1.007 54 T CB 0.778 69.677 68.868 0.053 0.000 1.220 54 T HN 0.159 nan 8.240 nan 0.000 0.552 55 Q N 0.579 120.021 119.800 -0.597 0.000 2.244 55 Q HA 0.320 4.021 4.340 -1.065 0.000 0.278 55 Q C 1.390 177.257 176.000 -0.222 0.000 1.093 55 Q CA 1.393 56.831 55.803 -0.608 0.000 0.916 55 Q CB 0.373 28.756 28.738 -0.592 0.000 1.159 55 Q HN 1.293 nan 8.270 nan 0.000 0.384 56 G N 3.617 112.339 108.800 -0.131 0.000 2.184 56 G HA2 -0.253 3.068 3.960 -1.065 0.000 0.264 56 G HA3 -0.253 3.068 3.960 -1.065 0.000 0.264 56 G C -0.033 174.862 174.900 -0.008 0.000 0.975 56 G CA -0.034 45.036 45.100 -0.050 0.000 0.642 56 G HN 0.470 nan 8.290 nan 0.000 0.536 57 R N 0.630 121.135 120.500 0.008 0.000 2.435 57 R HA 0.465 4.166 4.340 -1.065 0.000 0.308 57 R C -1.132 175.208 176.300 0.066 0.000 0.975 57 R CA -0.826 55.305 56.100 0.053 0.000 0.867 57 R CB 1.356 31.712 30.300 0.094 0.000 1.171 57 R HN 0.313 nan 8.270 nan 0.000 0.470 58 D N 1.717 122.141 120.400 0.041 0.000 2.264 58 D HA 0.157 4.158 4.640 -1.065 0.000 0.249 58 D C -0.068 176.242 176.300 0.018 0.000 1.070 58 D CA 0.071 54.083 54.000 0.020 0.000 0.912 58 D CB 0.696 41.484 40.800 -0.019 0.000 1.193 58 D HN 0.344 nan 8.370 nan 0.000 0.427 59 N N 1.911 120.606 118.700 -0.009 0.000 2.725 59 N HA -0.214 3.887 4.740 -1.065 0.000 0.251 59 N C 0.372 175.936 175.510 0.091 0.000 1.031 59 N CA 0.827 53.855 53.050 -0.037 0.000 0.720 59 N CB -1.007 37.355 38.487 -0.210 0.000 0.930 59 N HN 0.590 nan 8.380 nan 0.000 0.543 60 E N 0.037 120.327 120.200 0.151 0.000 2.072 60 E HA 0.062 3.772 4.350 -1.065 0.000 0.190 60 E C 0.350 177.003 176.600 0.088 0.000 0.982 60 E CA 0.847 57.360 56.400 0.188 0.000 0.803 60 E CB 0.194 30.074 29.700 0.300 0.000 0.755 60 E HN 0.394 nan 8.360 nan 0.000 0.453 61 L N 0.793 122.068 121.223 0.088 0.000 2.568 61 L HA 0.459 4.160 4.340 -1.065 0.000 0.262 61 L C -2.098 174.888 176.870 0.193 0.000 0.980 61 L CA -0.895 53.919 54.840 -0.043 0.000 0.882 61 L CB 1.468 43.171 42.059 -0.594 0.000 1.198 61 L HN 0.041 nan 8.230 nan 0.000 0.425 62 L N 5.659 127.037 121.223 0.259 0.000 2.381 62 L HA 0.769 4.470 4.340 -1.065 0.000 0.274 62 L C -1.324 175.828 176.870 0.469 0.000 0.988 62 L CA -0.419 54.613 54.840 0.319 0.000 0.824 62 L CB 2.285 44.403 42.059 0.099 0.000 1.263 62 L HN 0.314 nan 8.230 nan 0.000 0.410 63 V N 5.701 125.920 119.914 0.509 0.000 2.350 63 V HA 0.381 3.861 4.120 -1.065 0.000 0.276 63 V C -1.063 175.359 176.094 0.547 0.000 1.028 63 V CA -0.455 62.193 62.300 0.580 0.000 0.860 63 V CB 0.848 33.050 31.823 0.632 0.000 0.990 63 V HN 0.693 nan 8.190 nan 0.000 0.453 64 Y N 4.253 124.782 120.300 0.383 0.000 2.391 64 Y HA 0.471 4.377 4.550 -1.073 0.000 0.341 64 Y C 0.034 175.994 175.900 0.100 0.000 0.965 64 Y CA -0.948 57.293 58.100 0.234 0.000 1.067 64 Y CB 1.774 40.410 38.460 0.294 0.000 1.199 64 Y HN 0.472 nan 8.280 nan 0.000 0.450 65 K N 5.393 125.484 120.400 -0.516 0.000 2.299 65 K HA 0.141 3.822 4.320 -1.065 0.000 0.268 65 K C 0.396 176.535 176.600 -0.769 0.000 1.075 65 K CA -0.204 55.688 56.287 -0.658 0.000 0.936 65 K CB 0.965 32.931 32.500 -0.890 0.000 1.228 65 K HN 0.872 nan 8.250 nan 0.000 0.454 66 E N 2.916 122.878 120.200 -0.398 0.000 2.072 66 E HA -0.106 3.605 4.350 -1.065 0.000 0.191 66 E C 0.459 176.908 176.600 -0.251 0.000 0.985 66 E CA 1.233 57.510 56.400 -0.205 0.000 0.801 66 E CB 0.353 30.057 29.700 0.006 0.000 0.750 66 E HN 0.648 nan 8.360 nan 0.000 0.452 67 R N -2.200 118.116 120.500 -0.307 0.000 2.741 67 R HA 0.363 4.063 4.340 -1.065 0.000 0.274 67 R C -0.674 175.423 176.300 -0.337 0.000 1.029 67 R CA -0.772 55.160 56.100 -0.281 0.000 0.880 67 R CB 0.713 30.896 30.300 -0.195 0.000 1.264 67 R HN -0.246 nan 8.270 nan 0.000 0.465 68 V N 1.369 121.098 119.914 -0.307 0.000 2.617 68 V HA 0.211 3.692 4.120 -1.065 0.000 0.304 68 V C 1.497 177.452 176.094 -0.231 0.000 1.040 68 V CA 1.970 64.106 62.300 -0.273 0.000 1.149 68 V CB 0.453 32.094 31.823 -0.303 0.000 0.914 68 V HN 1.090 nan 8.190 nan 0.000 0.487 69 G N 3.775 112.436 108.800 -0.232 0.000 2.159 69 G HA2 -0.212 3.109 3.960 -1.065 0.000 0.256 69 G HA3 -0.212 3.109 3.960 -1.065 0.000 0.256 69 G C -0.042 174.727 174.900 -0.218 0.000 0.977 69 G CA 0.256 45.264 45.100 -0.152 0.000 0.652 69 G HN 0.734 nan 8.290 nan 0.000 0.531 70 E N -0.593 119.351 120.200 -0.427 0.000 2.241 70 E HA 0.537 4.247 4.350 -1.065 0.000 0.263 70 E C -1.389 174.868 176.600 -0.572 0.000 0.882 70 E CA -0.698 55.489 56.400 -0.355 0.000 0.769 70 E CB 1.413 30.978 29.700 -0.225 0.000 1.185 70 E HN 0.291 nan 8.360 nan 0.000 0.415 71 Y N 0.612 120.721 120.300 -0.318 0.000 2.364 71 Y HA 0.339 4.254 4.550 -1.058 0.000 0.340 71 Y C 0.209 175.916 175.900 -0.322 0.000 0.975 71 Y CA -0.632 57.199 58.100 -0.448 0.000 1.089 71 Y CB 2.133 40.007 38.460 -0.976 0.000 1.192 71 Y HN 0.290 nan 8.280 nan 0.000 0.454 72 S N 3.557 119.349 115.700 0.152 0.000 2.501 72 S HA 0.614 4.445 4.470 -1.065 0.000 0.301 72 S C -1.408 173.520 174.600 0.546 0.000 1.096 72 S CA -0.639 57.734 58.200 0.288 0.000 1.063 72 S CB 1.317 64.667 63.200 0.249 0.000 1.042 72 S HN 0.518 nan 8.310 nan 0.000 0.494 73 L N 3.559 125.056 121.223 0.458 0.000 2.333 73 L HA 0.595 4.296 4.340 -1.065 0.000 0.280 73 L C -1.899 175.052 176.870 0.136 0.000 1.004 73 L CA -0.378 54.683 54.840 0.369 0.000 0.820 73 L CB 0.710 42.903 42.059 0.223 0.000 1.247 73 L HN 0.583 nan 8.230 nan 0.000 0.416 74 Y N 5.758 126.142 120.300 0.141 0.000 2.330 74 Y HA 0.591 4.496 4.550 -1.075 0.000 0.336 74 Y C -0.128 175.763 175.900 -0.015 0.000 1.036 74 Y CA -0.644 57.491 58.100 0.059 0.000 1.125 74 Y CB 1.393 39.882 38.460 0.048 0.000 1.194 74 Y HN 0.310 nan 8.280 nan 0.000 0.469 75 I N 2.689 123.279 120.570 0.033 0.000 2.439 75 I HA 0.280 3.811 4.170 -1.065 0.000 0.283 75 I C 0.661 176.743 176.117 -0.059 0.000 1.023 75 I CA -0.846 60.376 61.300 -0.129 0.000 1.100 75 I CB 1.082 38.772 38.000 -0.516 0.000 1.238 75 I HN 0.851 nan 8.210 nan 0.000 0.445 76 G N 6.727 115.547 108.800 0.034 0.000 2.366 76 G HA2 -0.309 3.011 3.960 -1.065 0.000 0.299 76 G HA3 -0.309 3.011 3.960 -1.065 0.000 0.299 76 G C 1.082 176.007 174.900 0.041 0.000 1.020 76 G CA 0.743 45.833 45.100 -0.017 0.000 1.026 76 G HN 0.761 nan 8.290 nan 0.000 0.512 77 R N -2.044 118.532 120.500 0.126 0.000 3.746 77 R HA -0.183 3.518 4.340 -1.065 0.000 0.465 77 R C 0.790 177.168 176.300 0.129 0.000 0.725 77 R CA 1.976 58.160 56.100 0.140 0.000 1.545 77 R CB -1.786 28.542 30.300 0.047 0.000 2.197 77 R HN 0.806 nan 8.270 nan 0.000 0.438 78 H N 0.701 119.770 119.070 -0.002 0.000 2.547 78 H HA 0.355 4.270 4.556 -1.068 0.000 0.362 78 H C 0.288 175.533 175.328 -0.139 0.000 1.181 78 H CA 0.125 56.137 56.048 -0.061 0.000 1.376 78 H CB 1.275 30.979 29.762 -0.098 0.000 1.488 78 H HN -0.009 nan 8.280 nan 0.000 0.583 79 K N 1.479 121.807 120.400 -0.119 0.000 2.427 79 K HA 0.401 4.081 4.320 -1.065 0.000 0.252 79 K C -1.363 175.146 176.600 -0.152 0.000 0.931 79 K CA -0.716 55.354 56.287 -0.362 0.000 0.793 79 K CB 1.694 33.874 32.500 -0.534 0.000 1.211 79 K HN 0.411 nan 8.250 nan 0.000 0.426 80 V N -0.650 119.198 119.914 -0.111 0.000 2.823 80 V HA 0.721 4.202 4.120 -1.065 0.000 0.312 80 V C -0.865 175.262 176.094 0.054 0.000 1.072 80 V CA -0.527 61.780 62.300 0.011 0.000 0.937 80 V CB 1.852 33.729 31.823 0.091 0.000 1.013 80 V HN 0.735 nan 8.190 nan 0.000 0.430 81 T N 2.446 117.033 114.554 0.056 0.000 2.921 81 T HA 0.663 4.374 4.350 -1.065 0.000 0.297 81 T C -0.471 174.254 174.700 0.042 0.000 1.013 81 T CA -0.363 61.766 62.100 0.049 0.000 0.990 81 T CB 1.730 70.597 68.868 -0.003 0.000 1.023 81 T HN 0.885 nan 8.240 nan 0.000 0.447 82 S N 1.953 117.659 115.700 0.010 0.000 2.542 82 S HA 0.602 4.433 4.470 -1.065 0.000 0.293 82 S C -0.688 173.880 174.600 -0.053 0.000 1.089 82 S CA -0.935 57.260 58.200 -0.008 0.000 0.961 82 S CB 1.456 64.686 63.200 0.050 0.000 1.062 82 S HN 0.511 nan 8.310 nan 0.000 0.483 83 K N 1.065 121.444 120.400 -0.036 0.000 2.208 83 K HA 0.812 4.493 4.320 -1.065 0.000 0.247 83 K C -1.324 175.268 176.600 -0.013 0.000 0.953 83 K CA -0.760 55.507 56.287 -0.033 0.000 0.837 83 K CB 2.076 34.552 32.500 -0.039 0.000 1.131 83 K HN 0.299 nan 8.250 nan 0.000 0.431 84 V N 3.043 122.963 119.914 0.010 0.000 3.012 84 V HA 0.381 3.862 4.120 -1.065 0.000 0.307 84 V C -1.393 174.716 176.094 0.024 0.000 1.166 84 V CA -0.920 61.393 62.300 0.022 0.000 0.974 84 V CB 1.975 33.834 31.823 0.060 0.000 1.040 84 V HN 0.620 nan 8.190 nan 0.000 0.428 85 I N 5.809 126.389 120.570 0.017 0.000 2.452 85 I HA 0.376 3.907 4.170 -1.065 0.000 0.287 85 I C 0.276 176.423 176.117 0.050 0.000 1.079 85 I CA 0.538 61.852 61.300 0.024 0.000 1.387 85 I CB 0.377 38.386 38.000 0.014 0.000 1.404 85 I HN 0.749 nan 8.210 nan 0.000 0.522 86 E N 5.994 126.233 120.200 0.066 0.000 2.356 86 E HA 0.506 4.216 4.350 -1.065 0.000 0.275 86 E C -1.465 175.203 176.600 0.112 0.000 0.904 86 E CA -1.235 55.224 56.400 0.099 0.000 0.757 86 E CB 1.660 31.447 29.700 0.145 0.000 1.232 86 E HN 0.323 nan 8.360 nan 0.000 0.442 87 K N 1.071 121.545 120.400 0.122 0.000 2.168 87 K HA 0.393 4.074 4.320 -1.065 0.000 0.258 87 K C -0.943 175.791 176.600 0.224 0.000 1.010 87 K CA -0.366 56.004 56.287 0.137 0.000 0.929 87 K CB 0.580 33.137 32.500 0.096 0.000 0.998 87 K HN 0.467 nan 8.250 nan 0.000 0.479 88 F N 1.814 121.793 119.950 0.049 0.000 2.574 88 F HA 0.370 4.257 4.527 -1.067 0.000 0.313 88 F C -2.488 173.340 175.800 0.047 0.000 1.130 88 F CA -2.052 55.980 58.000 0.053 0.000 0.936 88 F CB 1.115 40.136 39.000 0.034 0.000 1.219 88 F HN 0.368 nan 8.300 nan 0.000 0.445 89 P HA 0.795 nan 4.420 nan 0.000 0.281 89 P C -1.746 175.515 177.300 -0.064 0.000 1.249 89 P CA -0.632 62.095 63.100 -0.623 0.000 0.810 89 P CB 1.643 32.911 31.700 -0.719 0.000 1.008 90 A N 1.724 124.612 122.820 0.113 0.000 2.566 90 A HA 0.625 4.306 4.320 -1.065 0.000 0.297 90 A C -3.016 174.610 177.584 0.070 0.000 1.059 90 A CA -1.340 50.752 52.037 0.091 0.000 0.691 90 A CB 0.732 19.785 19.000 0.089 0.000 1.282 90 A HN 0.359 nan 8.150 nan 0.000 0.401 91 P HA 0.343 nan 4.420 nan 0.000 0.269 91 P C -0.660 176.700 177.300 0.099 0.000 1.209 91 P CA -0.008 62.930 63.100 -0.270 0.000 0.776 91 P CB 0.954 32.443 31.700 -0.352 0.000 0.876 92 V N 2.949 122.998 119.914 0.225 0.000 2.841 92 V HA 0.330 3.811 4.120 -1.065 0.000 0.310 92 V C -1.269 175.016 176.094 0.318 0.000 1.090 92 V CA -0.676 61.782 62.300 0.263 0.000 0.930 92 V CB 1.898 33.875 31.823 0.257 0.000 1.014 92 V HN 0.601 nan 8.190 nan 0.000 0.425 93 H N 6.645 125.824 119.070 0.181 0.000 2.541 93 H HA 0.519 4.440 4.556 -1.058 0.000 0.316 93 H C -1.155 174.143 175.328 -0.049 0.000 1.043 93 H CA -0.378 55.751 56.048 0.134 0.000 1.232 93 H CB 1.314 31.262 29.762 0.310 0.000 1.406 93 H HN 0.589 nan 8.280 nan 0.000 0.469 94 I N 5.591 125.783 120.570 -0.629 0.000 2.362 94 I HA 0.163 3.694 4.170 -1.065 0.000 0.289 94 I C -0.269 175.428 176.117 -0.700 0.000 0.994 94 I CA -0.435 60.481 61.300 -0.640 0.000 1.158 94 I CB 1.162 38.701 38.000 -0.769 0.000 1.315 94 I HN 0.466 nan 8.210 nan 0.000 0.451 95 c N 5.766 124.209 118.600 -0.263 0.000 2.417 95 c HA 0.726 4.657 4.570 -1.065 0.000 0.324 95 c C -0.170 173.927 174.090 0.011 0.000 1.240 95 c CA -0.667 55.600 56.329 -0.104 0.000 1.632 95 c CB 1.690 44.194 42.510 -0.009 0.000 2.241 95 c HN 0.569 nan 8.230 nan 0.000 0.499 96 V N 4.326 124.207 119.914 -0.054 0.000 2.623 96 V HA 0.790 4.271 4.120 -1.065 0.000 0.304 96 V C -0.328 175.703 176.094 -0.105 0.000 1.054 96 V CA 0.090 62.262 62.300 -0.214 0.000 0.882 96 V CB 2.199 33.671 31.823 -0.584 0.000 1.002 96 V HN 1.058 nan 8.190 nan 0.000 0.424 97 S N 5.550 121.151 115.700 -0.166 0.000 2.566 97 S HA 0.850 4.681 4.470 -1.065 0.000 0.298 97 S C -1.316 173.062 174.600 -0.370 0.000 1.083 97 S CA -0.646 57.380 58.200 -0.289 0.000 0.978 97 S CB 1.942 65.052 63.200 -0.150 0.000 1.073 97 S HN 1.088 nan 8.310 nan 0.000 0.491 98 W N 1.197 121.944 121.300 -0.922 0.000 3.107 98 W HA 0.663 4.570 4.660 -1.255 0.000 0.331 98 W C -1.513 174.760 176.519 -0.411 0.000 1.204 98 W CA -0.482 56.477 57.345 -0.644 0.000 1.184 98 W CB 1.557 30.608 29.460 -0.682 0.000 1.421 98 W HN 0.915 nan 8.180 nan 0.000 0.544 99 E N 2.975 122.487 120.200 -1.147 0.000 2.274 99 E HA 0.229 3.940 4.350 -1.065 0.000 0.269 99 E C -0.217 175.556 176.600 -1.379 0.000 0.891 99 E CA -0.146 55.703 56.400 -0.919 0.000 0.784 99 E CB 2.408 31.806 29.700 -0.502 0.000 1.225 99 E HN 0.377 nan 8.360 nan 0.000 0.412 100 S N 2.350 117.376 115.700 -1.124 0.000 2.368 100 S HA -0.159 3.672 4.470 -1.065 0.000 0.224 100 S C 1.845 176.173 174.600 -0.454 0.000 1.029 100 S CA 2.086 59.763 58.200 -0.872 0.000 0.988 100 S CB -0.138 62.828 63.200 -0.389 0.000 0.838 100 S HN 0.633 nan 8.310 nan 0.000 0.462 101 S N 1.105 116.614 115.700 -0.318 0.000 2.400 101 S HA -0.109 3.722 4.470 -1.065 0.000 0.232 101 S C 1.948 176.438 174.600 -0.184 0.000 1.025 101 S CA 1.750 59.836 58.200 -0.190 0.000 0.993 101 S CB -0.693 62.429 63.200 -0.130 0.000 0.808 101 S HN 0.726 nan 8.310 nan 0.000 0.478 102 S N -0.605 114.948 115.700 -0.245 0.000 2.514 102 S HA 0.540 4.370 4.470 -1.065 0.000 0.223 102 S C 1.735 176.221 174.600 -0.191 0.000 1.046 102 S CA 0.595 58.682 58.200 -0.188 0.000 0.914 102 S CB -0.198 62.898 63.200 -0.172 0.000 0.807 102 S HN 1.508 nan 8.310 nan 0.000 0.497 103 G N 1.440 110.044 108.800 -0.327 0.000 2.199 103 G HA2 -0.196 3.125 3.960 -1.065 0.000 0.254 103 G HA3 -0.196 3.125 3.960 -1.065 0.000 0.254 103 G C 0.020 174.824 174.900 -0.159 0.000 0.982 103 G CA 0.080 45.060 45.100 -0.201 0.000 0.632 103 G HN 0.479 nan 8.290 nan 0.000 0.529 104 I N 1.910 122.335 120.570 -0.242 0.000 2.668 104 I HA 0.441 3.972 4.170 -1.065 0.000 0.285 104 I C 0.982 177.046 176.117 -0.089 0.000 1.168 104 I CA 0.151 61.376 61.300 -0.125 0.000 1.424 104 I CB 0.418 38.343 38.000 -0.126 0.000 1.377 104 I HN 0.483 nan 8.210 nan 0.000 0.560 105 A N 7.445 130.301 122.820 0.059 0.000 2.287 105 A HA 0.557 4.238 4.320 -1.065 0.000 0.317 105 A C -0.055 177.528 177.584 -0.001 0.000 1.220 105 A CA -0.651 51.434 52.037 0.080 0.000 0.835 105 A CB 0.535 19.635 19.000 0.166 0.000 1.180 105 A HN 0.725 nan 8.150 nan 0.000 0.500 106 E N 1.917 122.092 120.200 -0.041 0.000 2.129 106 E HA 0.389 4.100 4.350 -1.065 0.000 0.268 106 E C -1.582 175.011 176.600 -0.012 0.000 0.900 106 E CA -0.202 56.197 56.400 -0.001 0.000 0.755 106 E CB 1.444 31.235 29.700 0.152 0.000 1.117 106 E HN 0.566 nan 8.360 nan 0.000 0.410 107 F N 2.041 121.964 119.950 -0.046 0.000 2.394 107 F HA 0.340 4.322 4.527 -0.909 0.000 0.340 107 F C -0.499 175.189 175.800 -0.186 0.000 1.105 107 F CA -0.273 57.700 58.000 -0.046 0.000 1.124 107 F CB 0.738 39.692 39.000 -0.076 0.000 1.145 107 F HN 0.401 nan 8.300 nan 0.000 0.505 108 W N 5.971 127.315 121.300 0.074 0.000 2.619 108 W HA 0.556 4.547 4.660 -1.115 0.000 0.327 108 W C -1.304 175.153 176.519 -0.104 0.000 1.027 108 W CA -0.579 56.748 57.345 -0.030 0.000 1.233 108 W CB 1.190 30.620 29.460 -0.050 0.000 1.370 108 W HN 0.023 nan 8.180 nan 0.000 0.453 109 I N 4.988 125.570 120.570 0.019 0.000 2.355 109 I HA 0.152 3.683 4.170 -1.065 0.000 0.288 109 I C 0.123 176.179 176.117 -0.101 0.000 0.999 109 I CA -1.009 60.238 61.300 -0.089 0.000 1.163 109 I CB 1.076 38.983 38.000 -0.156 0.000 1.316 109 I HN 0.555 nan 8.210 nan 0.000 0.454 110 N N 5.190 123.801 118.700 -0.149 0.000 2.725 110 N HA -0.209 3.892 4.740 -1.065 0.000 0.251 110 N C 1.118 176.031 175.510 -0.996 0.000 1.031 110 N CA 1.163 53.859 53.050 -0.589 0.000 0.720 110 N CB -1.016 37.314 38.487 -0.262 0.000 0.930 110 N HN 1.125 nan 8.380 nan 0.000 0.543 111 G N -2.060 106.401 108.800 -0.566 0.000 2.168 111 G HA2 -0.329 2.992 3.960 -1.065 0.000 0.263 111 G HA3 -0.329 2.992 3.960 -1.065 0.000 0.263 111 G C 0.130 175.108 174.900 0.130 0.000 0.977 111 G CA 0.881 45.868 45.100 -0.189 0.000 0.659 111 G HN 0.542 nan 8.290 nan 0.000 0.533 112 T N 3.127 117.716 114.554 0.057 0.000 2.771 112 T HA 0.584 4.295 4.350 -1.065 0.000 0.281 112 T C -2.398 172.176 174.700 -0.209 0.000 0.982 112 T CA -1.000 61.090 62.100 -0.018 0.000 0.978 112 T CB 2.802 71.626 68.868 -0.075 0.000 0.930 112 T HN 0.137 nan 8.240 nan 0.000 0.447 113 P HA 0.266 nan 4.420 nan 0.000 0.276 113 P C -0.388 176.577 177.300 -0.558 0.000 1.235 113 P CA -0.403 61.990 63.100 -1.178 0.000 0.772 113 P CB 0.782 31.649 31.700 -1.388 0.000 0.871 114 L N 2.596 123.551 121.223 -0.447 0.000 2.469 114 L HA 0.328 4.029 4.340 -1.065 0.000 0.253 114 L C 0.703 177.458 176.870 -0.192 0.000 1.143 114 L CA -1.409 53.301 54.840 -0.217 0.000 0.804 114 L CB 0.433 42.439 42.059 -0.088 0.000 1.214 114 L HN 0.102 nan 8.230 nan 0.000 0.476 115 V N 1.303 121.154 119.914 -0.104 0.000 2.540 115 V HA -0.046 3.434 4.120 -1.065 0.000 0.297 115 V C 0.569 176.637 176.094 -0.043 0.000 1.024 115 V CA -0.053 62.203 62.300 -0.075 0.000 1.105 115 V CB -0.050 31.747 31.823 -0.043 0.000 0.938 115 V HN 0.589 nan 8.190 nan 0.000 0.482 116 K N 4.918 125.283 120.400 -0.057 0.000 2.451 116 K HA 0.184 3.864 4.320 -1.065 0.000 0.280 116 K C 0.057 176.661 176.600 0.007 0.000 1.020 116 K CA -0.009 56.261 56.287 -0.028 0.000 1.008 116 K CB 0.394 32.869 32.500 -0.042 0.000 0.917 116 K HN 0.503 nan 8.250 nan 0.000 0.478 117 K N 0.690 121.115 120.400 0.042 0.000 2.346 117 K HA 0.596 4.277 4.320 -1.065 0.000 0.238 117 K C -0.142 176.497 176.600 0.065 0.000 1.039 117 K CA -0.947 55.375 56.287 0.057 0.000 0.861 117 K CB 2.087 34.641 32.500 0.091 0.000 1.278 117 K HN 0.767 nan 8.250 nan 0.000 0.460 118 G N 0.608 109.451 108.800 0.072 0.000 2.719 118 G HA2 0.699 4.020 3.960 -1.065 0.000 0.298 118 G HA3 0.699 4.020 3.960 -1.065 0.000 0.298 118 G C -1.372 173.596 174.900 0.113 0.000 1.411 118 G CA -0.712 44.442 45.100 0.089 0.000 0.991 118 G HN 0.524 nan 8.290 nan 0.000 0.509 119 L N -1.099 120.237 121.223 0.188 0.000 2.672 119 L HA 0.728 4.429 4.340 -1.065 0.000 0.256 119 L C 0.048 177.063 176.870 0.241 0.000 0.946 119 L CA -1.332 53.600 54.840 0.153 0.000 0.889 119 L CB 1.839 43.966 42.059 0.112 0.000 1.441 119 L HN 0.659 nan 8.230 nan 0.000 0.418 120 R N 0.996 121.525 120.500 0.050 0.000 3.264 120 R HA -0.192 3.509 4.340 -1.065 0.000 0.251 120 R C -0.137 176.323 176.300 0.267 0.000 0.971 120 R CA 0.993 57.126 56.100 0.056 0.000 0.658 120 R CB -1.247 29.032 30.300 -0.034 0.000 1.095 120 R HN 0.920 nan 8.270 nan 0.000 0.443 121 Q N 0.164 120.031 119.800 0.112 0.000 2.300 121 Q HA 0.196 3.897 4.340 -1.065 0.000 0.280 121 Q C 1.380 177.379 176.000 -0.003 0.000 1.033 121 Q CA 1.455 57.274 55.803 0.027 0.000 0.903 121 Q CB 0.491 29.213 28.738 -0.026 0.000 1.195 121 Q HN 0.519 nan 8.270 nan 0.000 0.386 122 G N 2.864 111.610 108.800 -0.089 0.000 2.268 122 G HA2 -0.360 2.961 3.960 -1.065 0.000 0.240 122 G HA3 -0.360 2.961 3.960 -1.065 0.000 0.240 122 G C -0.310 174.359 174.900 -0.385 0.000 1.010 122 G CA 0.246 45.229 45.100 -0.195 0.000 0.618 122 G HN 0.720 nan 8.290 nan 0.000 0.516 123 Y N 1.008 121.159 120.300 -0.247 0.000 2.357 123 Y HA 0.556 4.459 4.550 -1.079 0.000 0.340 123 Y C -0.186 175.549 175.900 -0.276 0.000 1.260 123 Y CA -0.674 57.304 58.100 -0.202 0.000 1.425 123 Y CB 0.282 38.754 38.460 0.019 0.000 1.326 123 Y HN 0.067 nan 8.280 nan 0.000 0.580 124 F N 3.853 123.457 119.950 -0.577 0.000 2.493 124 F HA 0.406 4.290 4.527 -1.071 0.000 0.329 124 F C -0.527 174.828 175.800 -0.742 0.000 1.126 124 F CA -1.427 56.351 58.000 -0.370 0.000 0.937 124 F CB 1.097 39.990 39.000 -0.178 0.000 1.146 124 F HN 0.352 nan 8.300 nan 0.000 0.442 125 V N 0.441 120.294 119.914 -0.102 0.000 2.521 125 V HA 0.280 3.761 4.120 -1.065 0.000 0.286 125 V C 0.344 176.475 176.094 0.062 0.000 1.034 125 V CA -0.855 61.413 62.300 -0.053 0.000 1.045 125 V CB 0.094 31.866 31.823 -0.085 0.000 0.974 125 V HN 0.614 nan 8.190 nan 0.000 0.480 126 E N 3.135 123.400 120.200 0.109 0.000 2.415 126 E HA 0.401 4.112 4.350 -1.065 0.000 0.262 126 E C 0.549 177.272 176.600 0.205 0.000 1.038 126 E CA 0.484 56.962 56.400 0.130 0.000 0.921 126 E CB 1.195 30.969 29.700 0.123 0.000 0.950 126 E HN 1.004 nan 8.360 nan 0.000 0.438 127 A N 1.978 124.877 122.820 0.130 0.000 2.336 127 A HA 0.211 3.892 4.320 -1.065 0.000 0.291 127 A C -0.067 177.562 177.584 0.075 0.000 1.266 127 A CA -0.341 51.774 52.037 0.129 0.000 0.891 127 A CB 0.245 19.295 19.000 0.084 0.000 1.366 127 A HN 0.705 nan 8.150 nan 0.000 0.507 128 Q N -1.407 118.426 119.800 0.055 0.000 2.453 128 Q HA -0.126 3.575 4.340 -1.065 0.000 0.330 128 Q C -2.298 173.745 176.000 0.072 0.000 1.417 128 Q CA 0.467 56.301 55.803 0.051 0.000 0.902 128 Q CB -1.790 26.974 28.738 0.043 0.000 1.154 128 Q HN 0.605 nan 8.270 nan 0.000 0.395 129 P HA 0.314 nan 4.420 nan 0.000 0.282 129 P C -0.642 176.546 177.300 -0.186 0.000 1.259 129 P CA -0.469 62.480 63.100 -0.251 0.000 0.826 129 P CB 0.964 32.041 31.700 -1.038 0.000 1.064 130 K N 1.417 121.683 120.400 -0.223 0.000 2.316 130 K HA 0.491 4.172 4.320 -1.065 0.000 0.267 130 K C -0.619 175.802 176.600 -0.298 0.000 1.025 130 K CA -0.251 55.841 56.287 -0.325 0.000 0.896 130 K CB -0.029 32.147 32.500 -0.540 0.000 1.124 130 K HN 0.379 nan 8.250 nan 0.000 0.451 131 I N 4.906 125.312 120.570 -0.273 0.000 2.339 131 I HA 0.299 3.830 4.170 -1.065 0.000 0.290 131 I C -0.481 175.483 176.117 -0.255 0.000 0.994 131 I CA -1.096 60.016 61.300 -0.314 0.000 1.191 131 I CB 1.378 39.215 38.000 -0.270 0.000 1.343 131 I HN 0.256 nan 8.210 nan 0.000 0.458 132 V N 5.341 125.078 119.914 -0.295 0.000 2.680 132 V HA 0.660 4.141 4.120 -1.065 0.000 0.309 132 V C -1.084 174.850 176.094 -0.267 0.000 1.052 132 V CA -0.751 61.429 62.300 -0.199 0.000 0.908 132 V CB 2.053 33.798 31.823 -0.131 0.000 1.001 132 V HN 0.460 nan 8.190 nan 0.000 0.431 133 L N 4.195 125.312 121.223 -0.176 0.000 2.334 133 L HA 0.967 4.667 4.340 -1.065 0.000 0.276 133 L C 1.092 177.751 176.870 -0.352 0.000 1.014 133 L CA 1.229 55.938 54.840 -0.220 0.000 0.815 133 L CB 1.353 43.403 42.059 -0.016 0.000 1.268 133 L HN 1.256 nan 8.230 nan 0.000 0.428 134 G N 1.123 109.510 108.800 -0.688 0.000 2.234 134 G HA2 -0.158 3.163 3.960 -1.065 0.000 0.235 134 G HA3 -0.158 3.163 3.960 -1.065 0.000 0.235 134 G C 0.239 174.877 174.900 -0.436 0.000 0.997 134 G CA -0.189 44.345 45.100 -0.943 0.000 0.623 134 G HN 0.467 nan 8.290 nan 0.000 0.514 135 Q N -0.351 119.217 119.800 -0.387 0.000 2.501 135 Q HA 0.536 4.237 4.340 -1.065 0.000 0.288 135 Q C -1.317 174.583 176.000 -0.167 0.000 1.051 135 Q CA -0.779 54.800 55.803 -0.375 0.000 0.788 135 Q CB 1.738 29.867 28.738 -1.015 0.000 1.469 135 Q HN 0.268 nan 8.270 nan 0.000 0.416 136 E N 1.729 121.940 120.200 0.018 0.000 2.134 136 E HA 0.193 3.904 4.350 -1.065 0.000 0.278 136 E C -0.965 175.769 176.600 0.223 0.000 0.959 136 E CA -0.305 56.161 56.400 0.111 0.000 0.783 136 E CB 1.004 30.789 29.700 0.142 0.000 1.095 136 E HN 0.411 nan 8.360 nan 0.000 0.399 137 Q N 2.633 122.529 119.800 0.160 0.000 2.304 137 Q HA 0.094 3.795 4.340 -1.065 0.000 0.260 137 Q C -0.234 175.771 176.000 0.009 0.000 0.965 137 Q CA 0.018 55.890 55.803 0.115 0.000 0.898 137 Q CB 0.911 29.681 28.738 0.053 0.000 1.196 137 Q HN 0.372 nan 8.270 nan 0.000 0.402 138 D N 0.117 120.489 120.400 -0.046 0.000 2.469 138 D HA 0.066 4.066 4.640 -1.065 0.000 0.213 138 D C 0.045 176.308 176.300 -0.062 0.000 1.135 138 D CA 0.383 54.348 54.000 -0.058 0.000 0.834 138 D CB 0.721 41.486 40.800 -0.058 0.000 1.009 138 D HN 0.482 nan 8.370 nan 0.000 0.507 139 S N -1.055 114.596 115.700 -0.083 0.000 2.851 139 S HA 0.305 4.135 4.470 -1.065 0.000 0.313 139 S C -0.718 173.890 174.600 0.012 0.000 1.163 139 S CA -0.768 57.406 58.200 -0.044 0.000 0.850 139 S CB 1.161 64.309 63.200 -0.086 0.000 1.245 139 S HN -0.043 nan 8.310 nan 0.000 0.558 140 Y N 1.568 121.810 120.300 -0.096 0.000 2.530 140 Y HA 0.472 4.380 4.550 -1.069 0.000 0.340 140 Y C 1.319 177.160 175.900 -0.099 0.000 1.247 140 Y CA 0.320 58.370 58.100 -0.084 0.000 1.727 140 Y CB -0.693 37.730 38.460 -0.062 0.000 1.613 140 Y HN 1.238 nan 8.280 nan 0.000 0.464 141 G N 1.728 110.360 108.800 -0.281 0.000 2.218 141 G HA2 -0.129 3.192 3.960 -1.065 0.000 0.216 141 G HA3 -0.129 3.192 3.960 -1.065 0.000 0.216 141 G C 0.396 175.119 174.900 -0.295 0.000 0.994 141 G CA -0.177 44.741 45.100 -0.304 0.000 0.637 141 G HN 1.157 nan 8.290 nan 0.000 0.505 142 G N -1.071 107.452 108.800 -0.461 0.000 3.003 142 G HA2 0.636 3.957 3.960 -1.065 0.000 0.243 142 G HA3 0.636 3.957 3.960 -1.065 0.000 0.243 142 G C -0.109 174.189 174.900 -1.002 0.000 1.176 142 G CA 0.548 45.025 45.100 -1.038 0.000 0.812 142 G HN 1.110 nan 8.290 nan 0.000 0.584 143 K N -0.481 119.416 120.400 -0.838 0.000 3.939 143 K HA -0.133 3.548 4.320 -1.065 0.000 0.281 143 K C -0.830 175.576 176.600 -0.323 0.000 0.981 143 K CA 0.077 56.098 56.287 -0.443 0.000 0.833 143 K CB -1.511 30.847 32.500 -0.236 0.000 1.501 143 K HN 0.274 nan 8.250 nan 0.000 0.445 144 F N 0.329 120.241 119.950 -0.062 0.000 2.380 144 F HA 0.450 4.337 4.527 -1.067 0.000 0.321 144 F C 1.000 176.788 175.800 -0.020 0.000 1.103 144 F CA -1.035 56.933 58.000 -0.053 0.000 1.067 144 F CB 0.757 39.719 39.000 -0.064 0.000 1.265 144 F HN 0.101 nan 8.300 nan 0.000 0.517 145 D N 0.526 121.056 120.400 0.218 0.000 2.593 145 D HA 0.236 4.237 4.640 -1.065 0.000 0.251 145 D C 0.898 177.263 176.300 0.109 0.000 1.140 145 D CA -0.466 53.610 54.000 0.127 0.000 0.855 145 D CB 1.510 42.371 40.800 0.101 0.000 1.267 145 D HN 0.499 nan 8.370 nan 0.000 0.532 146 R N 1.632 122.184 120.500 0.087 0.000 2.083 146 R HA -0.142 3.559 4.340 -1.065 0.000 0.237 146 R C 1.607 177.942 176.300 0.059 0.000 1.137 146 R CA 1.921 58.060 56.100 0.065 0.000 0.951 146 R CB -0.012 30.320 30.300 0.055 0.000 0.851 146 R HN 0.478 nan 8.270 nan 0.000 0.434 147 S N -0.498 115.242 115.700 0.066 0.000 2.603 147 S HA -0.064 3.767 4.470 -1.065 0.000 0.229 147 S C 1.247 175.910 174.600 0.104 0.000 0.972 147 S CA 0.581 58.823 58.200 0.071 0.000 0.935 147 S CB 0.227 63.467 63.200 0.066 0.000 0.769 147 S HN 0.436 nan 8.310 nan 0.000 0.536 148 Q N 1.317 121.190 119.800 0.122 0.000 2.189 148 Q HA 0.205 3.905 4.340 -1.065 0.000 0.223 148 Q C -0.024 176.063 176.000 0.145 0.000 0.828 148 Q CA -0.117 55.792 55.803 0.178 0.000 0.967 148 Q CB 0.968 29.848 28.738 0.237 0.000 1.139 148 Q HN 0.690 nan 8.270 nan 0.000 0.497 149 S N 0.127 115.872 115.700 0.075 0.000 2.564 149 S HA 0.197 4.027 4.470 -1.065 0.000 0.278 149 S C -0.362 174.230 174.600 -0.013 0.000 1.333 149 S CA -0.652 57.552 58.200 0.007 0.000 1.048 149 S CB 0.498 63.683 63.200 -0.026 0.000 0.900 149 S HN 0.231 nan 8.310 nan 0.000 0.505 150 F N 3.703 123.507 119.950 -0.244 0.000 2.421 150 F HA 0.528 4.421 4.527 -1.056 0.000 0.358 150 F C -0.662 174.930 175.800 -0.348 0.000 1.115 150 F CA -0.772 57.005 58.000 -0.371 0.000 1.160 150 F CB 0.549 39.297 39.000 -0.419 0.000 1.123 150 F HN 0.447 nan 8.300 nan 0.000 0.508 151 V N 7.014 126.335 119.914 -0.989 0.000 2.384 151 V HA 0.889 4.369 4.120 -1.065 0.000 0.287 151 V C 0.301 175.739 176.094 -1.094 0.000 1.020 151 V CA 0.215 62.077 62.300 -0.730 0.000 0.850 151 V CB 0.379 31.958 31.823 -0.406 0.000 0.987 151 V HN 1.181 nan 8.190 nan 0.000 0.436 152 G N 4.906 113.287 108.800 -0.699 0.000 2.347 152 G HA2 0.155 3.475 3.960 -1.065 0.000 0.224 152 G HA3 0.155 3.475 3.960 -1.065 0.000 0.224 152 G C -1.354 173.651 174.900 0.176 0.000 1.318 152 G CA -0.707 44.114 45.100 -0.466 0.000 1.016 152 G HN 0.562 nan 8.290 nan 0.000 0.469 153 E N -0.446 120.001 120.200 0.413 0.000 2.234 153 E HA 0.655 4.366 4.350 -1.065 0.000 0.266 153 E C -1.045 176.000 176.600 0.741 0.000 0.877 153 E CA -0.584 56.185 56.400 0.615 0.000 0.758 153 E CB 2.706 32.759 29.700 0.588 0.000 1.170 153 E HN 0.446 nan 8.360 nan 0.000 0.415 154 I N 1.804 122.756 120.570 0.637 0.000 2.465 154 I HA 0.623 4.154 4.170 -1.065 0.000 0.291 154 I C 0.172 176.391 176.117 0.171 0.000 1.014 154 I CA -0.510 61.024 61.300 0.390 0.000 1.093 154 I CB 2.081 40.205 38.000 0.206 0.000 1.267 154 I HN 0.613 nan 8.210 nan 0.000 0.431 155 G N 2.204 110.956 108.800 -0.079 0.000 2.727 155 G HA2 0.428 3.749 3.960 -1.065 0.000 0.289 155 G HA3 0.428 3.749 3.960 -1.065 0.000 0.289 155 G C -1.114 173.204 174.900 -0.971 0.000 1.418 155 G CA -0.505 44.154 45.100 -0.734 0.000 0.818 155 G HN 0.538 nan 8.290 nan 0.000 0.486 156 D N -0.674 118.716 120.400 -1.684 0.000 2.686 156 D HA -0.141 3.860 4.640 -1.065 0.000 0.235 156 D C 0.316 176.313 176.300 -0.505 0.000 1.160 156 D CA 0.487 53.957 54.000 -0.882 0.000 0.645 156 D CB -0.519 40.227 40.800 -0.091 0.000 1.039 156 D HN 0.251 nan 8.370 nan 0.000 0.423 157 L N 0.900 121.617 121.223 -0.844 0.000 2.361 157 L HA 0.278 3.979 4.340 -1.065 0.000 0.278 157 L C -0.479 176.191 176.870 -0.335 0.000 1.113 157 L CA 0.247 54.951 54.840 -0.227 0.000 0.849 157 L CB -0.220 41.818 42.059 -0.036 0.000 1.155 157 L HN 0.031 nan 8.230 nan 0.000 0.452 158 Y N 4.936 125.241 120.300 0.009 0.000 2.524 158 Y HA 0.542 4.446 4.550 -1.076 0.000 0.347 158 Y C 0.026 175.699 175.900 -0.377 0.000 1.005 158 Y CA -0.685 57.249 58.100 -0.276 0.000 1.025 158 Y CB 2.151 40.266 38.460 -0.576 0.000 1.275 158 Y HN 0.503 nan 8.280 nan 0.000 0.460 159 M N 3.494 122.903 119.600 -0.319 0.000 2.213 159 M HA 0.358 4.198 4.480 -1.065 0.000 0.286 159 M C -1.964 174.243 176.300 -0.156 0.000 1.008 159 M CA -0.350 54.879 55.300 -0.119 0.000 0.937 159 M CB 1.638 34.263 32.600 0.042 0.000 1.600 159 M HN 0.685 nan 8.290 nan 0.000 0.450 160 W N 2.473 123.888 121.300 0.193 0.000 2.497 160 W HA 0.289 4.279 4.660 -1.117 0.000 0.359 160 W C 0.502 177.134 176.519 0.189 0.000 1.131 160 W CA -0.302 57.139 57.345 0.161 0.000 1.280 160 W CB 1.062 30.586 29.460 0.106 0.000 1.319 160 W HN 0.635 nan 8.180 nan 0.000 0.626 161 D N -0.473 120.158 120.400 0.385 0.000 2.358 161 D HA 0.011 4.011 4.640 -1.065 0.000 0.224 161 D C 0.190 176.637 176.300 0.244 0.000 1.123 161 D CA 0.054 54.235 54.000 0.301 0.000 0.833 161 D CB -0.063 40.872 40.800 0.226 0.000 0.946 161 D HN 0.144 nan 8.370 nan 0.000 0.505 162 S N -1.477 114.363 115.700 0.233 0.000 2.661 162 S HA 0.569 4.400 4.470 -1.065 0.000 0.285 162 S C -0.572 174.047 174.600 0.032 0.000 1.138 162 S CA -0.907 57.356 58.200 0.104 0.000 0.855 162 S CB 1.799 65.034 63.200 0.058 0.000 1.136 162 S HN -0.096 nan 8.310 nan 0.000 0.484 163 V N 2.301 122.186 119.914 -0.049 0.000 2.427 163 V HA 0.288 3.768 4.120 -1.065 0.000 0.268 163 V C -0.316 175.678 176.094 -0.167 0.000 1.046 163 V CA -0.457 61.776 62.300 -0.112 0.000 0.970 163 V CB 0.231 31.981 31.823 -0.121 0.000 1.001 163 V HN 0.718 nan 8.190 nan 0.000 0.476 164 L N 9.840 130.910 121.223 -0.255 0.000 2.367 164 L HA 0.366 4.067 4.340 -1.065 0.000 0.275 164 L C -1.615 175.064 176.870 -0.318 0.000 1.129 164 L CA -0.936 53.677 54.840 -0.378 0.000 0.839 164 L CB 0.611 42.309 42.059 -0.601 0.000 1.133 164 L HN 0.467 nan 8.230 nan 0.000 0.453 165 P HA 0.179 nan 4.420 nan 0.000 0.274 165 P C -2.327 174.780 177.300 -0.322 0.000 1.237 165 P CA -1.491 61.479 63.100 -0.216 0.000 0.793 165 P CB 0.212 31.815 31.700 -0.162 0.000 0.977 166 P HA -0.221 nan 4.420 nan 0.000 0.217 166 P C 1.514 178.616 177.300 -0.329 0.000 1.151 166 P CA 1.729 64.615 63.100 -0.357 0.000 0.849 166 P CB -0.151 31.586 31.700 0.061 0.000 0.787 167 E N -0.885 119.194 120.200 -0.201 0.000 2.150 167 E HA -0.183 3.528 4.350 -1.065 0.000 0.193 167 E C 1.347 177.821 176.600 -0.209 0.000 0.985 167 E CA 1.231 57.535 56.400 -0.159 0.000 0.814 167 E CB -1.156 28.477 29.700 -0.111 0.000 0.752 167 E HN 0.249 nan 8.360 nan 0.000 0.466 168 N N 0.638 119.167 118.700 -0.284 0.000 2.376 168 N HA 0.032 4.132 4.740 -1.065 0.000 0.177 168 N C 1.800 177.073 175.510 -0.394 0.000 1.024 168 N CA 0.431 53.283 53.050 -0.329 0.000 0.893 168 N CB 0.036 38.288 38.487 -0.391 0.000 0.980 168 N HN 0.181 nan 8.380 nan 0.000 0.439 169 I N 0.357 120.633 120.570 -0.491 0.000 2.286 169 I HA -0.126 3.405 4.170 -1.065 0.000 0.245 169 I C 1.951 177.915 176.117 -0.256 0.000 1.104 169 I CA 0.691 61.691 61.300 -0.499 0.000 1.397 169 I CB -0.719 36.684 38.000 -0.996 0.000 1.072 169 I HN 0.117 nan 8.210 nan 0.000 0.417 170 L N -0.006 121.083 121.223 -0.223 0.000 2.141 170 L HA -0.184 3.517 4.340 -1.065 0.000 0.209 170 L C 2.722 179.569 176.870 -0.038 0.000 1.094 170 L CA 1.018 55.832 54.840 -0.042 0.000 0.763 170 L CB -0.298 41.745 42.059 -0.026 0.000 0.908 170 L HN 0.141 nan 8.230 nan 0.000 0.437 171 S N -0.893 114.744 115.700 -0.106 0.000 2.356 171 S HA -0.173 3.658 4.470 -1.065 0.000 0.223 171 S C 2.118 176.650 174.600 -0.113 0.000 1.032 171 S CA 1.237 59.373 58.200 -0.107 0.000 1.005 171 S CB -0.139 62.991 63.200 -0.118 0.000 0.867 171 S HN 0.518 nan 8.310 nan 0.000 0.449 172 A N -0.036 122.723 122.820 -0.102 0.000 1.930 172 A HA -0.086 3.594 4.320 -1.065 0.000 0.217 172 A C 1.973 179.442 177.584 -0.192 0.000 1.175 172 A CA 1.661 53.664 52.037 -0.057 0.000 0.627 172 A CB -0.960 18.103 19.000 0.105 0.000 0.815 172 A HN 0.707 nan 8.150 nan 0.000 0.443 173 Y N 0.502 120.560 120.300 -0.404 0.000 2.242 173 Y HA -0.165 3.745 4.550 -1.066 0.000 0.291 173 Y C 2.182 177.872 175.900 -0.350 0.000 1.137 173 Y CA 2.136 59.833 58.100 -0.673 0.000 1.181 173 Y CB -0.520 37.737 38.460 -0.338 0.000 0.989 173 Y HN 0.415 nan 8.280 nan 0.000 0.527 174 Q N -0.313 119.243 119.800 -0.407 0.000 2.488 174 Q HA 0.103 3.804 4.340 -1.065 0.000 0.211 174 Q C 1.326 177.150 176.000 -0.293 0.000 0.967 174 Q CA 0.850 56.413 55.803 -0.399 0.000 0.926 174 Q CB -0.091 28.524 28.738 -0.204 0.000 0.992 174 Q HN 0.746 nan 8.270 nan 0.000 0.506 175 G N 0.551 109.204 108.800 -0.246 0.000 2.144 175 G HA2 -0.225 3.096 3.960 -1.065 0.000 0.218 175 G HA3 -0.225 3.096 3.960 -1.065 0.000 0.218 175 G C 0.256 175.102 174.900 -0.091 0.000 0.988 175 G CA 0.297 45.307 45.100 -0.151 0.000 0.659 175 G HN 0.351 nan 8.290 nan 0.000 0.522 176 T N -0.245 114.249 114.554 -0.100 0.000 3.401 176 T HA 0.640 4.351 4.350 -1.065 0.000 0.341 176 T C -2.349 172.300 174.700 -0.086 0.000 1.674 176 T CA -1.415 60.641 62.100 -0.074 0.000 1.600 176 T CB 2.592 71.421 68.868 -0.066 0.000 0.974 176 T HN 0.241 nan 8.240 nan 0.000 0.672 177 P HA 0.419 nan 4.420 nan 0.000 0.278 177 P C -0.238 177.030 177.300 -0.053 0.000 1.238 177 P CA -0.730 62.285 63.100 -0.141 0.000 0.794 177 P CB 1.075 32.473 31.700 -0.504 0.000 0.955 178 L N 4.617 125.882 121.223 0.071 0.000 2.426 178 L HA 0.277 3.978 4.340 -1.065 0.000 0.271 178 L C -1.839 175.219 176.870 0.315 0.000 1.169 178 L CA -1.280 53.652 54.840 0.153 0.000 0.836 178 L CB -0.786 41.333 42.059 0.100 0.000 1.112 178 L HN 0.308 nan 8.230 nan 0.000 0.465 179 P HA 0.152 nan 4.420 nan 0.000 0.266 179 P C -1.232 176.204 177.300 0.225 0.000 1.195 179 P CA -0.067 63.146 63.100 0.188 0.000 0.768 179 P CB 0.663 32.447 31.700 0.141 0.000 0.838 180 A N 2.462 125.274 122.820 -0.014 0.000 2.365 180 A HA 0.448 4.129 4.320 -1.065 0.000 0.318 180 A C 0.612 178.150 177.584 -0.078 0.000 1.091 180 A CA -0.589 51.248 52.037 -0.333 0.000 0.763 180 A CB 0.810 19.188 19.000 -1.037 0.000 1.248 180 A HN 0.572 nan 8.150 nan 0.000 0.442 181 N N 1.304 120.004 118.700 -0.001 0.000 2.392 181 N HA 0.048 4.148 4.740 -1.065 0.000 0.177 181 N C 0.787 176.337 175.510 0.067 0.000 1.066 181 N CA 0.969 54.059 53.050 0.067 0.000 0.895 181 N CB -0.178 38.378 38.487 0.114 0.000 0.988 181 N HN 0.585 nan 8.380 nan 0.000 0.457 182 I N -0.999 119.606 120.570 0.057 0.000 2.685 182 I HA 0.150 3.681 4.170 -1.065 0.000 0.251 182 I C -0.327 175.842 176.117 0.086 0.000 1.102 182 I CA 0.347 61.703 61.300 0.094 0.000 1.442 182 I CB 0.218 38.302 38.000 0.140 0.000 1.194 182 I HN -0.007 nan 8.210 nan 0.000 0.448 183 L N 0.899 122.150 121.223 0.047 0.000 2.410 183 L HA 0.497 4.198 4.340 -1.065 0.000 0.270 183 L C -1.254 175.610 176.870 -0.010 0.000 0.983 183 L CA -0.281 54.596 54.840 0.062 0.000 0.822 183 L CB 1.573 43.713 42.059 0.134 0.000 1.285 183 L HN 0.002 nan 8.230 nan 0.000 0.409 184 D N 1.976 122.384 120.400 0.013 0.000 2.686 184 D HA 0.063 4.063 4.640 -1.065 0.000 0.249 184 D C 0.279 176.540 176.300 -0.066 0.000 1.260 184 D CA -0.361 53.645 54.000 0.009 0.000 0.910 184 D CB 1.504 42.360 40.800 0.093 0.000 1.323 184 D HN 0.623 nan 8.370 nan 0.000 0.561 185 W N 3.239 124.147 121.300 -0.653 0.000 2.392 185 W HA -0.118 3.904 4.660 -1.063 0.000 0.279 185 W C 1.060 177.453 176.519 -0.210 0.000 1.225 185 W CA 0.737 57.771 57.345 -0.517 0.000 1.233 185 W CB 0.514 29.479 29.460 -0.825 0.000 1.122 185 W HN 0.571 nan 8.180 nan 0.000 0.561 186 Q N -0.524 119.302 119.800 0.044 0.000 2.444 186 Q HA 0.096 3.796 4.340 -1.065 0.000 0.206 186 Q C 0.371 176.347 176.000 -0.040 0.000 0.948 186 Q CA 0.573 56.392 55.803 0.027 0.000 0.946 186 Q CB 0.315 29.149 28.738 0.160 0.000 1.027 186 Q HN 0.095 nan 8.270 nan 0.000 0.513 187 A N 0.770 123.562 122.820 -0.048 0.000 3.399 187 A HA 0.333 4.014 4.320 -1.065 0.000 0.262 187 A C -1.392 176.186 177.584 -0.010 0.000 1.145 187 A CA -0.536 51.480 52.037 -0.035 0.000 0.916 187 A CB 0.127 19.136 19.000 0.014 0.000 1.360 187 A HN 0.188 nan 8.150 nan 0.000 0.628 188 L N 0.581 121.777 121.223 -0.045 0.000 2.309 188 L HA 0.672 4.373 4.340 -1.065 0.000 0.282 188 L C -0.380 176.598 176.870 0.179 0.000 1.036 188 L CA -0.336 54.530 54.840 0.043 0.000 0.806 188 L CB 1.436 43.459 42.059 -0.060 0.000 1.220 188 L HN 0.422 nan 8.230 nan 0.000 0.429 189 N N 3.227 122.035 118.700 0.179 0.000 2.457 189 N HA 0.443 4.544 4.740 -1.065 0.000 0.250 189 N C -1.536 174.085 175.510 0.185 0.000 0.982 189 N CA -0.204 52.932 53.050 0.143 0.000 0.941 189 N CB 0.509 39.035 38.487 0.065 0.000 1.120 189 N HN 0.506 nan 8.380 nan 0.000 0.505 190 Y N -0.304 120.041 120.300 0.075 0.000 2.669 190 Y HA 0.727 4.638 4.550 -1.066 0.000 0.335 190 Y C -0.922 174.991 175.900 0.022 0.000 1.116 190 Y CA -1.173 56.969 58.100 0.069 0.000 1.081 190 Y CB 1.320 39.881 38.460 0.167 0.000 1.297 190 Y HN 0.235 nan 8.280 nan 0.000 0.484 191 E N 1.634 121.908 120.200 0.124 0.000 2.265 191 E HA 0.440 4.151 4.350 -1.065 0.000 0.262 191 E C -1.534 175.085 176.600 0.031 0.000 0.889 191 E CA -0.521 55.881 56.400 0.003 0.000 0.789 191 E CB 2.187 31.868 29.700 -0.032 0.000 1.221 191 E HN 0.616 nan 8.360 nan 0.000 0.414 192 I N 3.588 124.182 120.570 0.040 0.000 2.371 192 I HA 0.281 3.811 4.170 -1.065 0.000 0.290 192 I C -0.040 175.996 176.117 -0.135 0.000 1.028 192 I CA -0.325 60.935 61.300 -0.066 0.000 1.345 192 I CB 0.417 38.423 38.000 0.010 0.000 1.407 192 I HN 0.200 nan 8.210 nan 0.000 0.501 193 R N 4.773 125.113 120.500 -0.266 0.000 2.513 193 R HA 0.613 4.314 4.340 -1.065 0.000 0.301 193 R C 0.144 176.310 176.300 -0.224 0.000 0.968 193 R CA -0.320 55.593 56.100 -0.312 0.000 0.872 193 R CB 1.505 31.422 30.300 -0.637 0.000 1.177 193 R HN 0.909 nan 8.270 nan 0.000 0.444 194 G N 2.160 110.915 108.800 -0.076 0.000 2.525 194 G HA2 -0.356 2.964 3.960 -1.065 0.000 0.248 194 G HA3 -0.356 2.964 3.960 -1.065 0.000 0.248 194 G C -1.083 173.875 174.900 0.098 0.000 1.238 194 G CA -0.192 44.922 45.100 0.024 0.000 0.926 194 G HN 0.517 nan 8.290 nan 0.000 0.574 195 Y N 1.558 121.845 120.300 -0.021 0.000 2.636 195 Y HA 0.539 4.451 4.550 -1.064 0.000 0.341 195 Y C 0.335 176.207 175.900 -0.046 0.000 1.169 195 Y CA -0.865 57.222 58.100 -0.021 0.000 1.498 195 Y CB -0.136 38.325 38.460 0.003 0.000 1.362 195 Y HN 0.585 nan 8.280 nan 0.000 0.494 196 V N 7.014 126.848 119.914 -0.135 0.000 2.623 196 V HA 0.415 3.896 4.120 -1.065 0.000 0.304 196 V C -0.506 175.445 176.094 -0.238 0.000 1.054 196 V CA -0.977 61.102 62.300 -0.369 0.000 0.882 196 V CB 1.964 33.480 31.823 -0.511 0.000 1.002 196 V HN 0.293 nan 8.190 nan 0.000 0.424 197 I N 5.022 125.437 120.570 -0.257 0.000 2.474 197 I HA 0.506 4.037 4.170 -1.065 0.000 0.294 197 I C -0.066 176.039 176.117 -0.020 0.000 1.005 197 I CA -0.645 60.596 61.300 -0.097 0.000 1.113 197 I CB 2.112 40.051 38.000 -0.102 0.000 1.289 197 I HN 0.492 nan 8.210 nan 0.000 0.436 198 I N 6.278 126.866 120.570 0.030 0.000 2.416 198 I HA 0.234 3.765 4.170 -1.065 0.000 0.288 198 I C 0.412 176.527 176.117 -0.004 0.000 1.051 198 I CA -0.100 61.204 61.300 0.006 0.000 1.375 198 I CB 0.406 38.387 38.000 -0.031 0.000 1.407 198 I HN 0.357 nan 8.210 nan 0.000 0.516 199 K N 7.052 127.453 120.400 0.001 0.000 2.480 199 K HA 0.543 4.224 4.320 -1.065 0.000 0.258 199 K C -2.664 173.940 176.600 0.006 0.000 0.990 199 K CA -1.840 54.457 56.287 0.017 0.000 0.857 199 K CB 2.101 34.631 32.500 0.050 0.000 1.384 199 K HN 0.163 nan 8.250 nan 0.000 0.446 200 P HA 0.009 nan 4.420 nan 0.000 0.269 200 P C -0.224 177.053 177.300 -0.038 0.000 1.209 200 P CA -0.509 62.580 63.100 -0.019 0.000 0.776 200 P CB 0.441 32.134 31.700 -0.012 0.000 0.876 201 L N 5.139 126.291 121.223 -0.119 0.000 2.342 201 L HA 0.078 3.779 4.340 -1.065 0.000 0.285 201 L C 0.917 177.611 176.870 -0.294 0.000 1.095 201 L CA 0.240 54.887 54.840 -0.322 0.000 0.843 201 L CB -0.038 41.773 42.059 -0.414 0.000 1.201 201 L HN 0.258 nan 8.230 nan 0.000 0.445 202 V N 3.189 122.968 119.914 -0.225 0.000 3.643 202 V HA 0.155 3.636 4.120 -1.065 0.000 0.280 202 V C 0.692 176.811 176.094 0.042 0.000 1.351 202 V CA 0.101 62.382 62.300 -0.031 0.000 1.073 202 V CB -0.315 31.571 31.823 0.104 0.000 0.863 202 V HN 0.882 nan 8.190 nan 0.000 0.436 203 W N 0.102 121.417 121.300 0.025 0.000 3.015 203 W HA 0.738 4.755 4.660 -1.071 0.000 0.429 203 W C -0.437 176.043 176.519 -0.065 0.000 0.976 203 W CA -0.601 56.721 57.345 -0.039 0.000 2.086 203 W CB -0.690 28.700 29.460 -0.116 0.000 1.125 203 W HN 0.075 nan 8.180 nan 0.000 0.721 204 V N 0.000 119.864 119.914 -0.083 0.000 2.409 204 V HA 0.000 3.481 4.120 -1.065 0.000 0.244 204 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 204 V CB 0.000 31.711 31.823 -0.187 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556