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 2gtt_1_D DATA FIRST_RESID 6 DATA SEQUENCE IVFKVNNQVV SLKPEIIVDQ HEYKYPAIKD LKKPCITLGK APDLNKAYKS DATA SEQUENCE VLSGMSAAKL DPDDVCSYLA AAMQFFEGTC PEDWTSYGIV IARKGDKIXX DATA SEQUENCE XXXXXXXXXX XXGNWALTGG MELTRDPTVP EHASLVGLLL SLYRLSKISG DATA SEQUENCE QNTGNYKTNI ADRIEQIFET APFVKIVEHH XXXTTHKMCA NWSTIPNFRF DATA SEQUENCE LAGTYDMFFS RIEHLYSAIR VGTVVTAYED CSGLVSFTGF IKQINLTARE DATA SEQUENCE AILYFFHKNF EEEIRRMFEP GQETAVPHSY FIHFRSLGLS GKSPYSSNAV DATA SEQUENCE GHVFNLIHFV GCYMGQVRSL NATVIAACAP HEMSVLGGYL GEEFFGKGTF DATA SEQUENCE ERRFFRDEKE LQEYEAXXXX XXXXXXXXXX XXXXXXXXXX XXETRSPEAV DATA SEQUENCE YTRIMMNGGR LKRSHIRRYV SVSSNHQARP NSFAEFLNKT YSS 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.057 176.117 -0.100 0.000 1.063 6 I CA 0.000 61.231 61.300 -0.115 0.000 1.566 6 I CB 0.000 37.892 38.000 -0.179 0.000 1.214 7 V N 1.222 120.989 119.914 -0.245 0.000 2.971 7 V HA 0.520 4.640 4.120 -0.000 0.000 0.309 7 V C -1.875 174.060 176.094 -0.265 0.000 1.130 7 V CA -0.436 61.812 62.300 -0.086 0.000 0.964 7 V CB 2.450 34.258 31.823 -0.024 0.000 1.029 7 V HN 0.292 nan 8.190 nan 0.000 0.427 8 F N 2.089 122.043 119.950 0.006 0.000 2.449 8 F HA 0.588 5.115 4.527 -0.000 0.000 0.342 8 F C 0.225 176.028 175.800 0.004 0.000 1.127 8 F CA -1.060 56.943 58.000 0.005 0.000 0.975 8 F CB 1.675 40.678 39.000 0.005 0.000 1.146 8 F HN 0.201 nan 8.300 nan 0.000 0.444 9 K N 3.008 123.483 120.400 0.125 0.000 2.220 9 K HA 0.319 4.639 4.320 -0.000 0.000 0.283 9 K C 0.426 177.072 176.600 0.076 0.000 1.098 9 K CA -0.086 56.247 56.287 0.076 0.000 0.928 9 K CB 0.304 32.825 32.500 0.036 0.000 1.214 9 K HN 0.444 nan 8.250 nan 0.000 0.442 10 V N 1.919 121.875 119.914 0.069 0.000 2.231 10 V HA 0.026 4.146 4.120 -0.000 0.000 0.170 10 V C 0.577 176.693 176.094 0.035 0.000 0.905 10 V CA 0.069 62.400 62.300 0.051 0.000 1.206 10 V CB -0.377 31.470 31.823 0.040 0.000 0.736 10 V HN 1.040 nan 8.190 nan 0.000 0.453 11 N N -0.392 118.324 118.700 0.026 0.000 5.698 11 N HA -0.085 4.655 4.740 -0.000 0.000 0.093 11 N C -0.725 174.794 175.510 0.015 0.000 1.963 11 N CA 0.273 53.334 53.050 0.019 0.000 2.483 11 N CB -0.552 37.946 38.487 0.019 0.000 0.586 11 N HN 0.469 nan 8.380 nan 0.000 0.860 12 N N 2.150 120.856 118.700 0.012 0.000 2.419 12 N HA 0.171 4.911 4.740 -0.000 0.000 0.216 12 N C 0.476 175.990 175.510 0.007 0.000 1.118 12 N CA 0.976 54.031 53.050 0.009 0.000 0.850 12 N CB 0.356 38.847 38.487 0.008 0.000 1.292 12 N HN 0.643 nan 8.380 nan 0.000 0.467 13 Q N -1.215 118.589 119.800 0.008 0.000 2.241 13 Q HA 0.188 4.528 4.340 -0.000 0.000 0.184 13 Q C 0.676 176.680 176.000 0.007 0.000 0.712 13 Q CA 0.198 56.005 55.803 0.006 0.000 0.863 13 Q CB 1.140 29.881 28.738 0.005 0.000 1.256 13 Q HN 0.116 nan 8.270 nan 0.000 0.409 14 V N -1.381 118.537 119.914 0.008 0.000 4.175 14 V HA 0.690 4.810 4.120 -0.000 0.000 0.272 14 V C 0.429 176.529 176.094 0.011 0.000 1.171 14 V CA -0.791 61.514 62.300 0.008 0.000 0.803 14 V CB 0.266 32.094 31.823 0.008 0.000 1.223 14 V HN -0.061 nan 8.190 nan 0.000 0.413 15 V N -0.080 119.841 119.914 0.011 0.000 2.680 15 V HA 0.676 4.796 4.120 -0.000 0.000 0.309 15 V C -0.215 175.889 176.094 0.016 0.000 1.052 15 V CA -0.045 62.263 62.300 0.014 0.000 0.908 15 V CB 1.747 33.577 31.823 0.012 0.000 1.001 15 V HN 0.982 nan 8.190 nan 0.000 0.431 16 S N 4.298 120.012 115.700 0.022 0.000 2.566 16 S HA 0.883 5.353 4.470 -0.000 0.000 0.298 16 S C -1.093 173.527 174.600 0.033 0.000 1.083 16 S CA -0.634 57.581 58.200 0.025 0.000 0.978 16 S CB 1.798 65.014 63.200 0.027 0.000 1.073 16 S HN 0.653 nan 8.310 nan 0.000 0.491 17 L N 0.742 121.985 121.223 0.033 0.000 2.439 17 L HA 0.866 5.206 4.340 -0.000 0.000 0.270 17 L C -0.960 175.938 176.870 0.046 0.000 0.972 17 L CA -0.765 54.098 54.840 0.038 0.000 0.836 17 L CB 1.021 43.093 42.059 0.022 0.000 1.255 17 L HN 0.703 nan 8.230 nan 0.000 0.404 18 K N 1.695 122.137 120.400 0.071 0.000 2.542 18 K HA 0.823 5.143 4.320 -0.000 0.000 0.259 18 K C -3.276 173.395 176.600 0.119 0.000 0.932 18 K CA -1.579 54.753 56.287 0.075 0.000 0.820 18 K CB 2.729 35.265 32.500 0.061 0.000 1.345 18 K HN 0.342 nan 8.250 nan 0.000 0.432 19 P HA 0.287 nan 4.420 nan 0.000 0.290 19 P C -1.190 176.173 177.300 0.105 0.000 1.275 19 P CA -0.586 62.592 63.100 0.130 0.000 0.841 19 P CB 1.044 32.794 31.700 0.083 0.000 1.042 20 E N 2.137 122.408 120.200 0.119 0.000 2.206 20 E HA 0.215 4.565 4.350 -0.000 0.000 0.244 20 E C -0.002 176.621 176.600 0.039 0.000 1.055 20 E CA -0.381 56.048 56.400 0.048 0.000 0.970 20 E CB -0.793 28.899 29.700 -0.014 0.000 1.256 20 E HN 0.384 nan 8.360 nan 0.000 0.456 21 I N -0.165 120.426 120.570 0.034 0.000 3.197 21 I HA -0.082 4.088 4.170 -0.000 0.000 0.293 21 I C -0.243 175.880 176.117 0.011 0.000 1.227 21 I CA 0.466 61.780 61.300 0.024 0.000 1.369 21 I CB -0.307 37.704 38.000 0.018 0.000 1.441 21 I HN 0.200 nan 8.210 nan 0.000 0.539 22 I N 7.272 127.850 120.570 0.012 0.000 2.354 22 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 22 I C 0.171 176.286 176.117 -0.004 0.000 0.989 22 I CA -0.647 60.653 61.300 0.001 0.000 1.188 22 I CB 1.901 39.903 38.000 0.004 0.000 1.342 22 I HN 0.431 nan 8.210 nan 0.000 0.457 23 V N 8.509 128.415 119.914 -0.013 0.000 2.529 23 V HA 0.277 4.397 4.120 -0.000 0.000 0.292 23 V C -0.680 175.395 176.094 -0.033 0.000 1.028 23 V CA 0.544 62.831 62.300 -0.021 0.000 1.074 23 V CB 0.326 32.136 31.823 -0.023 0.000 0.958 23 V HN 0.974 nan 8.190 nan 0.000 0.481 24 D N 3.404 123.777 120.400 -0.046 0.000 2.926 24 D HA 0.523 5.163 4.640 -0.000 0.000 0.272 24 D C -1.336 174.898 176.300 -0.110 0.000 1.172 24 D CA -0.667 53.283 54.000 -0.083 0.000 0.731 24 D CB 1.143 41.891 40.800 -0.087 0.000 1.282 24 D HN 0.640 nan 8.370 nan 0.000 0.430 25 Q N -1.243 118.442 119.800 -0.190 0.000 2.804 25 Q HA 0.510 4.850 4.340 -0.000 0.000 0.302 25 Q C -0.987 174.807 176.000 -0.343 0.000 0.885 25 Q CA -0.709 54.978 55.803 -0.192 0.000 0.759 25 Q CB 1.035 29.716 28.738 -0.096 0.000 1.465 25 Q HN 0.527 nan 8.270 nan 0.000 0.432 26 H N 0.128 119.181 119.070 -0.028 0.000 4.577 26 H HA 0.387 4.943 4.556 -0.000 0.000 0.128 26 H C -0.471 174.718 175.328 -0.231 0.000 1.298 26 H CA 1.124 57.141 56.048 -0.051 0.000 1.079 26 H CB 0.307 30.113 29.762 0.074 0.000 1.566 26 H HN 0.818 nan 8.280 nan 0.000 0.316 27 E N 0.772 120.969 120.200 -0.006 0.000 7.439 27 E HA -0.224 4.126 4.350 -0.000 0.000 0.300 27 E C -2.011 174.357 176.600 -0.387 0.000 0.813 27 E CA 0.529 56.843 56.400 -0.144 0.000 1.419 27 E CB -1.545 28.052 29.700 -0.172 0.000 0.921 27 E HN 0.572 nan 8.360 nan 0.000 0.266 28 Y N 3.013 123.307 120.300 -0.011 0.000 2.313 28 Y HA 0.313 4.863 4.550 -0.000 0.000 0.320 28 Y C 0.252 176.066 175.900 -0.143 0.000 1.171 28 Y CA -1.071 56.952 58.100 -0.128 0.000 1.093 28 Y CB 1.284 39.603 38.460 -0.235 0.000 1.224 28 Y HN 0.182 nan 8.280 nan 0.000 0.421 29 K N 3.230 123.639 120.400 0.015 0.000 2.156 29 K HA 0.384 4.704 4.320 -0.000 0.000 0.271 29 K C -1.192 175.352 176.600 -0.093 0.000 0.995 29 K CA -0.619 55.690 56.287 0.037 0.000 0.890 29 K CB 1.404 33.940 32.500 0.061 0.000 1.073 29 K HN 0.544 nan 8.250 nan 0.000 0.454 30 Y N 1.534 121.848 120.300 0.023 0.000 2.376 30 Y HA 0.198 4.748 4.550 -0.000 0.000 0.325 30 Y C -1.250 174.619 175.900 -0.052 0.000 1.199 30 Y CA -2.235 55.845 58.100 -0.034 0.000 1.206 30 Y CB 0.713 39.170 38.460 -0.005 0.000 1.229 30 Y HN 0.467 nan 8.280 nan 0.000 0.480 31 P HA -0.050 nan 4.420 nan 0.000 0.242 31 P C -0.327 177.013 177.300 0.068 0.000 1.198 31 P CA 0.386 63.433 63.100 -0.087 0.000 0.756 31 P CB -0.356 31.081 31.700 -0.437 0.000 0.911 32 A N 0.531 123.418 122.820 0.111 0.000 2.548 32 A HA 0.092 4.412 4.320 -0.000 0.000 0.247 32 A C 0.312 177.932 177.584 0.061 0.000 1.067 32 A CA 0.193 52.289 52.037 0.098 0.000 0.757 32 A CB -0.659 18.395 19.000 0.090 0.000 0.996 32 A HN 0.127 nan 8.150 nan 0.000 0.504 33 I N 3.794 124.393 120.570 0.049 0.000 2.304 33 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 33 I C 1.363 177.489 176.117 0.014 0.000 1.018 33 I CA -0.584 60.708 61.300 -0.012 0.000 1.260 33 I CB 1.352 39.305 38.000 -0.078 0.000 1.390 33 I HN 0.804 nan 8.210 nan 0.000 0.475 34 K N 3.424 123.816 120.400 -0.014 0.000 1.978 34 K HA -0.159 4.161 4.320 -0.000 0.000 0.214 34 K C 0.341 176.961 176.600 0.033 0.000 1.049 34 K CA 1.969 58.262 56.287 0.010 0.000 0.939 34 K CB 0.096 32.590 32.500 -0.010 0.000 0.721 34 K HN 0.664 nan 8.250 nan 0.000 0.441 35 D N -1.345 119.015 120.400 -0.066 0.000 4.301 35 D HA 0.262 4.902 4.640 -0.000 0.000 0.244 35 D C -1.605 174.365 176.300 -0.550 0.000 1.450 35 D CA -0.034 53.940 54.000 -0.043 0.000 0.805 35 D CB -0.274 40.630 40.800 0.173 0.000 1.354 35 D HN 0.026 nan 8.370 nan 0.000 0.861 36 L N 0.734 121.405 121.223 -0.920 0.000 2.565 36 L HA 0.377 4.717 4.340 -0.000 0.000 0.261 36 L C 0.057 176.358 176.870 -0.948 0.000 0.932 36 L CA -0.812 53.353 54.840 -1.124 0.000 0.878 36 L CB 2.247 43.988 42.059 -0.531 0.000 1.333 36 L HN -0.207 nan 8.230 nan 0.000 0.409 37 K N 1.994 121.796 120.400 -0.996 0.000 2.455 37 K HA 0.092 4.412 4.320 -0.000 0.000 0.269 37 K C -0.138 176.321 176.600 -0.236 0.000 0.972 37 K CA -0.185 55.868 56.287 -0.390 0.000 0.938 37 K CB 0.429 32.892 32.500 -0.062 0.000 0.931 37 K HN 0.307 nan 8.250 nan 0.000 0.507 38 K N 3.387 123.724 120.400 -0.105 0.000 2.378 38 K HA 0.119 4.439 4.320 -0.000 0.000 0.288 38 K C -2.251 174.500 176.600 0.250 0.000 1.057 38 K CA -1.302 55.031 56.287 0.077 0.000 0.971 38 K CB 0.657 33.223 32.500 0.110 0.000 0.975 38 K HN 0.396 nan 8.250 nan 0.000 0.475 39 P HA 0.363 nan 4.420 nan 0.000 0.287 39 P C -0.868 176.280 177.300 -0.252 0.000 1.290 39 P CA -0.808 62.283 63.100 -0.015 0.000 0.889 39 P CB 1.606 33.272 31.700 -0.057 0.000 1.190 40 C N 2.068 121.154 119.300 -0.356 0.000 2.811 40 C HA 0.491 4.951 4.460 -0.000 0.000 0.352 40 C C -0.365 174.474 174.990 -0.252 0.000 1.098 40 C CA -0.570 58.145 59.018 -0.505 0.000 1.295 40 C CB -0.120 27.005 27.740 -1.024 0.000 1.758 40 C HN 0.461 nan 8.230 nan 0.000 0.488 41 I N 5.573 126.036 120.570 -0.178 0.000 2.206 41 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 41 I C 1.261 177.331 176.117 -0.078 0.000 1.156 41 I CA 0.390 61.630 61.300 -0.100 0.000 1.356 41 I CB 0.515 38.473 38.000 -0.071 0.000 1.494 41 I HN 0.797 nan 8.210 nan 0.000 0.601 42 T N 4.267 118.779 114.554 -0.069 0.000 3.003 42 T HA 0.174 4.524 4.350 -0.000 0.000 0.261 42 T C 0.677 175.372 174.700 -0.008 0.000 1.003 42 T CA -0.352 61.727 62.100 -0.035 0.000 0.917 42 T CB 0.094 68.950 68.868 -0.019 0.000 1.084 42 T HN 0.304 nan 8.240 nan 0.000 0.522 43 L N 1.554 122.772 121.223 -0.008 0.000 4.111 43 L HA 0.073 4.413 4.340 -0.000 0.000 0.508 43 L C 1.039 177.927 176.870 0.030 0.000 1.131 43 L CA 1.795 56.642 54.840 0.011 0.000 0.614 43 L CB 0.244 42.304 42.059 0.001 0.000 0.820 43 L HN 0.339 nan 8.230 nan 0.000 0.967 44 G N 2.738 111.575 108.800 0.061 0.000 4.242 44 G HA2 0.071 4.031 3.960 -0.000 0.000 0.159 44 G HA3 0.071 4.031 3.960 -0.000 0.000 0.159 44 G C 0.056 175.038 174.900 0.138 0.000 0.921 44 G CA 0.113 45.272 45.100 0.098 0.000 0.910 44 G HN 0.726 nan 8.290 nan 0.000 0.419 45 K N -0.734 119.735 120.400 0.116 0.000 2.672 45 K HA 0.104 4.424 4.320 -0.000 0.000 0.595 45 K C -0.527 176.120 176.600 0.078 0.000 2.575 45 K CA 0.699 57.033 56.287 0.078 0.000 1.990 45 K CB -0.772 31.753 32.500 0.042 0.000 2.751 45 K HN 1.584 nan 8.250 nan 0.000 0.150 46 A N 1.913 124.702 122.820 -0.050 0.000 2.540 46 A HA 0.637 4.957 4.320 -0.000 0.000 0.297 46 A C -2.537 174.892 177.584 -0.259 0.000 1.056 46 A CA -1.104 50.770 52.037 -0.272 0.000 0.700 46 A CB 1.304 20.050 19.000 -0.423 0.000 1.280 46 A HN 0.384 nan 8.150 nan 0.000 0.398 47 P HA 0.204 nan 4.420 nan 0.000 0.339 47 P C 0.390 177.584 177.300 -0.177 0.000 1.413 47 P CA 0.100 63.075 63.100 -0.207 0.000 0.833 47 P CB 0.523 32.101 31.700 -0.204 0.000 2.004 48 D N -0.970 119.358 120.400 -0.119 0.000 2.394 48 D HA 0.007 4.647 4.640 -0.000 0.000 0.237 48 D C 0.855 177.130 176.300 -0.041 0.000 1.028 48 D CA 0.430 54.405 54.000 -0.042 0.000 0.937 48 D CB -0.241 40.553 40.800 -0.010 0.000 1.072 48 D HN 0.031 nan 8.370 nan 0.000 0.457 49 L N 2.528 123.721 121.223 -0.049 0.000 2.416 49 L HA 0.194 4.534 4.340 -0.000 0.000 0.243 49 L C 1.000 177.832 176.870 -0.063 0.000 1.373 49 L CA -0.067 54.761 54.840 -0.021 0.000 1.227 49 L CB -0.354 41.708 42.059 0.006 0.000 1.428 49 L HN 0.112 nan 8.230 nan 0.000 0.425 50 N N -0.134 118.489 118.700 -0.128 0.000 2.322 50 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 50 N C 1.660 177.230 175.510 0.099 0.000 1.088 50 N CA -0.229 52.737 53.050 -0.141 0.000 0.885 50 N CB 0.470 38.594 38.487 -0.605 0.000 1.013 50 N HN 0.342 nan 8.380 nan 0.000 0.472 51 K N 2.496 122.918 120.400 0.036 0.000 2.063 51 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 51 K C 1.907 178.560 176.600 0.088 0.000 1.048 51 K CA 1.199 57.523 56.287 0.062 0.000 0.928 51 K CB -0.256 32.308 32.500 0.106 0.000 0.713 51 K HN 0.074 nan 8.250 nan 0.000 0.442 52 A N 0.984 123.859 122.820 0.092 0.000 1.852 52 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 52 A C 2.181 179.843 177.584 0.130 0.000 1.215 52 A CA 2.094 54.188 52.037 0.095 0.000 0.641 52 A CB -1.417 17.639 19.000 0.094 0.000 0.838 52 A HN 0.554 nan 8.150 nan 0.000 0.450 53 Y N 1.892 122.245 120.300 0.088 0.000 1.977 53 Y HA -0.405 4.145 4.550 -0.000 0.000 0.264 53 Y C 2.494 178.452 175.900 0.096 0.000 1.167 53 Y CA 3.219 61.395 58.100 0.126 0.000 1.102 53 Y CB -0.515 38.097 38.460 0.254 0.000 0.948 53 Y HN 0.475 nan 8.280 nan 0.000 0.489 54 K N -0.455 119.964 120.400 0.032 0.000 2.063 54 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 54 K C 2.321 178.832 176.600 -0.148 0.000 1.048 54 K CA 1.792 57.982 56.287 -0.162 0.000 0.928 54 K CB -0.822 31.751 32.500 0.122 0.000 0.713 54 K HN 0.256 nan 8.250 nan 0.000 0.442 55 S N 0.586 116.253 115.700 -0.055 0.000 2.528 55 S HA -0.033 4.437 4.470 -0.000 0.000 0.244 55 S C 0.979 175.537 174.600 -0.070 0.000 0.982 55 S CA 0.643 58.813 58.200 -0.050 0.000 0.953 55 S CB -0.345 62.848 63.200 -0.011 0.000 0.754 55 S HN 0.256 nan 8.310 nan 0.000 0.529 56 V N 2.988 122.832 119.914 -0.117 0.000 3.351 56 V HA 0.126 4.246 4.120 -0.000 0.000 0.364 56 V C 1.464 177.477 176.094 -0.135 0.000 1.219 56 V CA 0.184 62.412 62.300 -0.119 0.000 1.382 56 V CB -0.927 30.817 31.823 -0.132 0.000 1.203 56 V HN 0.485 nan 8.190 nan 0.000 0.448 57 L N -0.199 120.959 121.223 -0.107 0.000 2.042 57 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 57 L C 2.658 179.499 176.870 -0.047 0.000 1.076 57 L CA 1.577 56.373 54.840 -0.074 0.000 0.749 57 L CB -0.653 41.373 42.059 -0.054 0.000 0.893 57 L HN 0.451 nan 8.230 nan 0.000 0.432 58 S N 0.016 115.689 115.700 -0.045 0.000 2.381 58 S HA -0.188 4.282 4.470 -0.000 0.000 0.230 58 S C 1.360 175.939 174.600 -0.035 0.000 1.052 58 S CA 1.312 59.490 58.200 -0.036 0.000 1.068 58 S CB -0.755 62.422 63.200 -0.038 0.000 0.918 58 S HN 0.595 nan 8.310 nan 0.000 0.448 59 G N 3.622 112.395 108.800 -0.046 0.000 2.865 59 G HA2 0.379 4.339 3.960 -0.000 0.000 0.292 59 G HA3 0.379 4.339 3.960 -0.000 0.000 0.292 59 G C 0.408 175.283 174.900 -0.041 0.000 0.800 59 G CA -0.709 44.366 45.100 -0.043 0.000 1.838 59 G HN 0.373 nan 8.290 nan 0.000 0.535 60 M N 1.572 121.158 119.600 -0.024 0.000 3.265 60 M HA 0.015 4.495 4.480 -0.000 0.000 0.371 60 M C -0.189 176.106 176.300 -0.009 0.000 1.795 60 M CA 0.571 55.866 55.300 -0.008 0.000 1.483 60 M CB -2.201 30.395 32.600 -0.006 0.000 1.837 60 M HN 0.808 nan 8.290 nan 0.000 0.483 61 S N 1.265 116.966 115.700 0.003 0.000 2.585 61 S HA 0.699 5.169 4.470 -0.000 0.000 0.335 61 S C -1.028 173.571 174.600 -0.002 0.000 0.747 61 S CA -0.576 57.620 58.200 -0.007 0.000 0.747 61 S CB -0.347 62.829 63.200 -0.041 0.000 1.052 61 S HN 1.695 nan 8.310 nan 0.000 0.522 62 A N 2.163 125.052 122.820 0.116 0.000 2.527 62 A HA 1.070 5.390 4.320 -0.000 0.000 0.293 62 A C 0.417 178.139 177.584 0.230 0.000 1.117 62 A CA -0.434 51.702 52.037 0.165 0.000 0.723 62 A CB 1.073 20.195 19.000 0.203 0.000 1.313 62 A HN 2.030 nan 8.150 nan 0.000 0.411 63 A N 0.637 123.631 122.820 0.291 0.000 3.334 63 A HA 0.661 4.981 4.320 -0.000 0.000 0.201 63 A C 0.750 178.427 177.584 0.156 0.000 2.125 63 A CA 0.803 52.924 52.037 0.139 0.000 1.573 63 A CB 0.061 19.096 19.000 0.058 0.000 1.197 63 A HN 1.163 nan 8.150 nan 0.000 0.371 64 K N -0.843 119.590 120.400 0.054 0.000 3.257 64 K HA 0.457 4.777 4.320 -0.000 0.000 0.196 64 K C -0.970 175.596 176.600 -0.057 0.000 1.089 64 K CA -0.147 56.165 56.287 0.041 0.000 0.959 64 K CB 0.324 32.830 32.500 0.009 0.000 0.719 64 K HN 0.182 nan 8.250 nan 0.000 0.446 65 L N 0.834 122.011 121.223 -0.077 0.000 2.609 65 L HA 0.213 4.553 4.340 -0.000 0.000 0.230 65 L C 0.875 177.815 176.870 0.117 0.000 1.087 65 L CA 0.909 55.587 54.840 -0.270 0.000 0.874 65 L CB 0.168 41.699 42.059 -0.881 0.000 1.114 65 L HN 0.207 nan 8.230 nan 0.000 0.488 66 D N 0.423 120.924 120.400 0.168 0.000 2.084 66 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 66 D C -0.733 175.660 176.300 0.155 0.000 0.990 66 D CA 1.274 55.362 54.000 0.147 0.000 0.826 66 D CB -1.557 39.232 40.800 -0.019 0.000 0.971 66 D HN 0.164 nan 8.370 nan 0.000 0.453 67 P HA -0.196 nan 4.420 nan 0.000 0.217 67 P C 1.069 178.475 177.300 0.177 0.000 1.158 67 P CA 1.500 64.708 63.100 0.180 0.000 0.887 67 P CB 0.022 31.808 31.700 0.143 0.000 0.792 68 D N -1.236 119.272 120.400 0.179 0.000 2.149 68 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 68 D C 1.682 178.134 176.300 0.253 0.000 0.972 68 D CA 1.120 55.257 54.000 0.229 0.000 0.835 68 D CB -0.491 40.496 40.800 0.312 0.000 0.966 68 D HN 0.087 nan 8.370 nan 0.000 0.476 69 D N -0.321 120.258 120.400 0.298 0.000 2.085 69 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 69 D C 2.112 178.506 176.300 0.156 0.000 0.981 69 D CA 1.231 55.343 54.000 0.187 0.000 0.834 69 D CB -0.270 40.648 40.800 0.198 0.000 0.992 69 D HN -0.047 nan 8.370 nan 0.000 0.457 70 V N -0.006 120.004 119.914 0.161 0.000 2.636 70 V HA -0.296 3.824 4.120 -0.000 0.000 0.258 70 V C 2.585 178.892 176.094 0.355 0.000 1.092 70 V CA 1.718 64.125 62.300 0.179 0.000 1.110 70 V CB -0.455 31.450 31.823 0.136 0.000 0.685 70 V HN 0.642 nan 8.190 nan 0.000 0.481 71 C N -0.015 119.449 119.300 0.275 0.000 2.518 71 C HA -0.002 4.458 4.460 -0.000 0.000 0.283 71 C C 3.278 178.359 174.990 0.151 0.000 1.351 71 C CA 0.711 59.870 59.018 0.234 0.000 1.745 71 C CB -0.779 27.066 27.740 0.174 0.000 2.107 71 C HN 0.728 nan 8.230 nan 0.000 0.502 72 S N 0.032 115.812 115.700 0.133 0.000 2.400 72 S HA -0.294 4.176 4.470 -0.000 0.000 0.232 72 S C 1.775 176.428 174.600 0.088 0.000 1.025 72 S CA 1.793 60.038 58.200 0.075 0.000 0.993 72 S CB -1.216 62.008 63.200 0.039 0.000 0.808 72 S HN 0.806 nan 8.310 nan 0.000 0.478 73 Y N 2.942 123.253 120.300 0.019 0.000 2.274 73 Y HA -0.004 4.546 4.550 -0.000 0.000 0.290 73 Y C 1.858 177.775 175.900 0.029 0.000 1.145 73 Y CA 0.830 58.950 58.100 0.033 0.000 1.203 73 Y CB -0.603 37.902 38.460 0.074 0.000 0.984 73 Y HN 0.213 nan 8.280 nan 0.000 0.533 74 L N -0.044 121.094 121.223 -0.142 0.000 2.123 74 L HA -0.392 3.947 4.340 -0.000 0.000 0.217 74 L C 2.723 179.331 176.870 -0.436 0.000 1.081 74 L CA 1.563 56.144 54.840 -0.432 0.000 0.772 74 L CB -1.206 40.666 42.059 -0.313 0.000 0.890 74 L HN 0.432 nan 8.230 nan 0.000 0.437 75 A N -0.111 122.560 122.820 -0.248 0.000 1.854 75 A HA 0.000 4.320 4.320 -0.000 0.000 0.214 75 A C 2.399 179.881 177.584 -0.171 0.000 1.192 75 A CA 1.208 53.142 52.037 -0.170 0.000 0.611 75 A CB -0.697 18.260 19.000 -0.073 0.000 0.832 75 A HN 0.373 nan 8.150 nan 0.000 0.442 76 A N -1.228 121.514 122.820 -0.130 0.000 2.272 76 A HA 0.430 4.750 4.320 -0.000 0.000 0.213 76 A C 0.825 178.368 177.584 -0.068 0.000 1.183 76 A CA 1.383 53.431 52.037 0.018 0.000 0.719 76 A CB -1.050 18.181 19.000 0.385 0.000 0.771 76 A HN 1.707 nan 8.150 nan 0.000 0.484 77 A N -0.841 121.791 122.820 -0.315 0.000 2.560 77 A HA 0.601 4.921 4.320 -0.000 0.000 0.300 77 A C -0.621 176.871 177.584 -0.153 0.000 1.062 77 A CA -0.070 51.887 52.037 -0.134 0.000 0.767 77 A CB 0.342 19.408 19.000 0.110 0.000 1.288 77 A HN 1.036 nan 8.150 nan 0.000 0.396 78 M N 0.411 120.030 119.600 0.032 0.000 3.223 78 M HA 0.989 5.469 4.480 -0.000 0.000 0.282 78 M C -0.972 175.417 176.300 0.149 0.000 1.346 78 M CA -0.761 54.613 55.300 0.124 0.000 0.789 78 M CB 1.765 34.404 32.600 0.066 0.000 1.724 78 M HN 0.768 nan 8.290 nan 0.000 0.447 79 Q N 0.026 119.908 119.800 0.136 0.000 2.633 79 Q HA 0.554 4.894 4.340 -0.000 0.000 0.289 79 Q C -2.187 173.805 176.000 -0.013 0.000 0.940 79 Q CA -0.515 55.180 55.803 -0.181 0.000 0.785 79 Q CB 1.807 30.448 28.738 -0.163 0.000 1.467 79 Q HN 0.686 nan 8.270 nan 0.000 0.401 80 F N 2.596 122.590 119.950 0.073 0.000 2.502 80 F HA 0.286 4.813 4.527 -0.000 0.000 0.371 80 F C 0.650 176.490 175.800 0.065 0.000 1.083 80 F CA -0.731 57.313 58.000 0.072 0.000 1.174 80 F CB 0.202 39.228 39.000 0.043 0.000 1.096 80 F HN 0.439 nan 8.300 nan 0.000 0.545 81 F N 3.765 123.795 119.950 0.134 0.000 2.535 81 F HA 0.058 4.585 4.527 -0.000 0.000 0.332 81 F C 1.061 176.884 175.800 0.038 0.000 1.208 81 F CA -0.077 57.944 58.000 0.036 0.000 1.330 81 F CB 0.574 39.599 39.000 0.042 0.000 1.167 81 F HN 0.479 nan 8.300 nan 0.000 0.597 82 E N 2.014 121.381 120.200 -1.388 0.000 3.349 82 E HA 0.232 4.582 4.350 -0.000 0.000 0.412 82 E C 1.571 177.872 176.600 -0.499 0.000 0.363 82 E CA 0.398 56.331 56.400 -0.779 0.000 2.411 82 E CB -1.012 28.312 29.700 -0.626 0.000 2.217 82 E HN 0.749 nan 8.360 nan 0.000 0.453 83 G N -0.123 108.467 108.800 -0.351 0.000 2.637 83 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.215 83 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.215 83 G C 0.329 175.312 174.900 0.138 0.000 1.289 83 G CA 1.606 46.667 45.100 -0.066 0.000 0.816 83 G HN 0.362 nan 8.290 nan 0.000 0.580 84 T N -2.643 112.048 114.554 0.228 0.000 3.225 84 T HA 0.305 4.655 4.350 -0.000 0.000 0.356 84 T C -1.549 173.394 174.700 0.405 0.000 1.460 84 T CA -0.415 61.918 62.100 0.389 0.000 1.126 84 T CB 1.075 70.052 68.868 0.182 0.000 1.321 84 T HN 0.230 nan 8.240 nan 0.000 0.478 85 C N 7.478 127.003 119.300 0.375 0.000 2.987 85 C HA 0.555 5.015 4.460 -0.000 0.000 0.262 85 C C -2.561 172.482 174.990 0.089 0.000 1.531 85 C CA -1.401 57.765 59.018 0.246 0.000 1.571 85 C CB -0.935 26.972 27.740 0.279 0.000 2.381 85 C HN 0.633 nan 8.230 nan 0.000 0.519 86 P HA 0.514 nan 4.420 nan 0.000 0.288 86 P C -0.329 177.043 177.300 0.120 0.000 1.267 86 P CA 0.351 63.493 63.100 0.070 0.000 0.815 86 P CB 1.686 33.405 31.700 0.032 0.000 0.989 87 E N 0.685 121.001 120.200 0.192 0.000 3.489 87 E HA 0.175 4.525 4.350 -0.000 0.000 0.155 87 E C 0.142 176.930 176.600 0.313 0.000 0.892 87 E CA -0.417 56.141 56.400 0.263 0.000 0.997 87 E CB -0.181 29.715 29.700 0.326 0.000 1.900 87 E HN 0.202 nan 8.360 nan 0.000 0.372 88 D N -0.834 119.821 120.400 0.426 0.000 2.392 88 D HA -0.025 4.615 4.640 -0.000 0.000 0.228 88 D C -0.020 176.502 176.300 0.371 0.000 1.003 88 D CA 0.681 54.868 54.000 0.312 0.000 0.917 88 D CB 0.214 41.159 40.800 0.241 0.000 0.890 88 D HN 0.192 nan 8.370 nan 0.000 0.532 89 W N -0.854 120.552 121.300 0.177 0.000 4.484 89 W HA 0.307 4.967 4.660 -0.000 0.000 0.251 89 W C -0.651 175.929 176.519 0.102 0.000 3.470 89 W CA 0.120 57.531 57.345 0.110 0.000 1.142 89 W CB 0.362 29.868 29.460 0.077 0.000 2.115 89 W HN -0.323 nan 8.180 nan 0.000 0.350 90 T N 0.071 114.757 114.554 0.220 0.000 3.094 90 T HA 0.452 4.802 4.350 -0.000 0.000 0.373 90 T C -0.542 174.165 174.700 0.013 0.000 1.806 90 T CA 0.022 62.105 62.100 -0.028 0.000 1.107 90 T CB 0.571 69.254 68.868 -0.309 0.000 1.632 90 T HN 0.032 nan 8.240 nan 0.000 0.488 91 S N 1.214 116.875 115.700 -0.065 0.000 4.150 91 S HA 0.758 5.228 4.470 -0.000 0.000 0.193 91 S C -1.145 173.264 174.600 -0.318 0.000 1.010 91 S CA -0.289 57.866 58.200 -0.075 0.000 1.650 91 S CB 0.116 63.291 63.200 -0.042 0.000 0.823 91 S HN 0.673 nan 8.310 nan 0.000 0.794 92 Y N -0.776 119.282 120.300 -0.403 0.000 2.698 92 Y HA 0.593 5.143 4.550 -0.000 0.000 0.332 92 Y C 1.216 176.885 175.900 -0.385 0.000 1.119 92 Y CA -0.485 57.376 58.100 -0.398 0.000 1.109 92 Y CB 0.976 39.213 38.460 -0.372 0.000 1.308 92 Y HN 0.571 nan 8.280 nan 0.000 0.499 93 G N 0.140 108.961 108.800 0.036 0.000 2.486 93 G HA2 0.245 4.205 3.960 -0.000 0.000 0.210 93 G HA3 0.245 4.205 3.960 -0.000 0.000 0.210 93 G C -0.134 174.925 174.900 0.264 0.000 1.168 93 G CA 0.454 45.630 45.100 0.127 0.000 0.820 93 G HN 0.501 nan 8.290 nan 0.000 0.544 94 I N -3.202 117.494 120.570 0.210 0.000 2.743 94 I HA 0.555 4.725 4.170 -0.000 0.000 0.292 94 I C -1.062 175.152 176.117 0.161 0.000 1.343 94 I CA -1.331 60.121 61.300 0.254 0.000 1.038 94 I CB 2.195 40.292 38.000 0.161 0.000 1.311 94 I HN 0.009 nan 8.210 nan 0.000 0.426 95 V N 4.552 124.611 119.914 0.243 0.000 3.497 95 V HA -0.197 3.923 4.120 -0.000 0.000 0.484 95 V C -0.642 175.491 176.094 0.064 0.000 0.682 95 V CA 1.102 63.526 62.300 0.206 0.000 2.014 95 V CB -1.846 30.058 31.823 0.136 0.000 2.451 95 V HN 1.043 nan 8.190 nan 0.000 0.502 96 I N 1.084 121.723 120.570 0.114 0.000 3.149 96 I HA 1.074 5.244 4.170 -0.000 0.000 0.310 96 I C -0.090 176.101 176.117 0.124 0.000 1.343 96 I CA -0.145 61.156 61.300 0.002 0.000 0.955 96 I CB 1.547 39.459 38.000 -0.147 0.000 1.309 96 I HN 0.873 nan 8.210 nan 0.000 0.478 97 A N 1.361 124.171 122.820 -0.016 0.000 2.580 97 A HA 0.809 5.129 4.320 -0.000 0.000 0.275 97 A C 0.375 177.727 177.584 -0.386 0.000 1.321 97 A CA -0.659 51.270 52.037 -0.180 0.000 0.924 97 A CB 0.342 19.189 19.000 -0.255 0.000 1.512 97 A HN 0.708 nan 8.150 nan 0.000 0.492 98 R N 0.270 120.230 120.500 -0.899 0.000 2.526 98 R HA 0.101 4.441 4.340 -0.000 0.000 0.223 98 R C -0.374 175.687 176.300 -0.397 0.000 1.250 98 R CA 0.344 55.885 56.100 -0.932 0.000 1.227 98 R CB -0.160 29.401 30.300 -1.232 0.000 1.109 98 R HN 0.217 nan 8.270 nan 0.000 0.499 99 K N 0.465 120.732 120.400 -0.221 0.000 2.997 99 K HA 0.185 4.505 4.320 -0.000 0.000 0.249 99 K C 0.569 177.186 176.600 0.028 0.000 1.284 99 K CA -0.046 56.189 56.287 -0.086 0.000 1.245 99 K CB 0.908 33.360 32.500 -0.081 0.000 1.670 99 K HN 0.242 nan 8.250 nan 0.000 0.385 100 G N 0.546 109.376 108.800 0.050 0.000 3.448 100 G HA2 0.029 3.989 3.960 -0.000 0.000 0.261 100 G HA3 0.029 3.989 3.960 -0.000 0.000 0.261 100 G C -0.204 174.820 174.900 0.206 0.000 1.173 100 G CA -0.097 45.090 45.100 0.145 0.000 0.835 100 G HN 0.225 nan 8.290 nan 0.000 0.534 101 D N -0.936 119.559 120.400 0.158 0.000 2.636 101 D HA 0.497 5.137 4.640 -0.000 0.000 0.275 101 D C -0.705 175.683 176.300 0.146 0.000 1.130 101 D CA -0.520 53.594 54.000 0.190 0.000 1.031 101 D CB 1.514 42.466 40.800 0.254 0.000 1.451 101 D HN -0.088 nan 8.370 nan 0.000 0.505 102 K N 0.519 120.998 120.400 0.133 0.000 2.426 102 K HA 0.660 4.980 4.320 -0.000 0.000 0.254 102 K C -1.340 175.280 176.600 0.033 0.000 0.936 102 K CA -0.448 55.882 56.287 0.072 0.000 0.801 102 K CB 1.140 33.666 32.500 0.043 0.000 1.139 102 K HN 0.287 nan 8.250 nan 0.000 0.424 119 N N -2.634 115.478 118.700 -0.979 0.000 2.065 119 N HA 0.038 4.778 4.740 -0.000 0.000 0.266 119 N C -0.147 175.058 175.510 -0.508 0.000 1.109 119 N CA 0.197 52.880 53.050 -0.611 0.000 0.763 119 N CB 0.066 38.227 38.487 -0.543 0.000 1.660 119 N HN 0.676 nan 8.380 nan 0.000 0.603 120 W N 2.277 123.308 121.300 -0.449 0.000 8.211 120 W HA -0.155 4.505 4.660 -0.000 0.000 0.423 120 W C 0.373 176.828 176.519 -0.108 0.000 1.762 120 W CA 0.030 57.049 57.345 -0.544 0.000 1.299 120 W CB -1.930 27.362 29.460 -0.279 0.000 2.978 120 W HN 0.200 nan 8.180 nan 0.000 1.707 121 A N 1.204 124.143 122.820 0.199 0.000 2.249 121 A HA 0.843 5.163 4.320 -0.000 0.000 0.281 121 A C -0.431 177.413 177.584 0.433 0.000 1.127 121 A CA -0.554 51.662 52.037 0.298 0.000 0.833 121 A CB 0.539 19.664 19.000 0.209 0.000 1.140 121 A HN 0.381 nan 8.150 nan 0.000 0.502 122 L N -0.566 120.790 121.223 0.221 0.000 2.406 122 L HA 0.425 4.765 4.340 -0.000 0.000 0.272 122 L C 0.823 177.732 176.870 0.065 0.000 0.980 122 L CA 0.091 55.015 54.840 0.140 0.000 0.831 122 L CB 2.045 44.172 42.059 0.113 0.000 1.253 122 L HN 0.786 nan 8.230 nan 0.000 0.406 123 T N -1.637 112.923 114.554 0.011 0.000 3.186 123 T HA 0.509 4.859 4.350 -0.000 0.000 0.257 123 T C 0.698 175.391 174.700 -0.012 0.000 1.029 123 T CA -0.024 62.072 62.100 -0.007 0.000 0.916 123 T CB -0.133 68.713 68.868 -0.037 0.000 1.041 123 T HN 1.061 nan 8.240 nan 0.000 0.562 124 G N -0.772 108.026 108.800 -0.003 0.000 3.391 124 G HA2 0.341 4.301 3.960 -0.000 0.000 0.675 124 G HA3 0.341 4.301 3.960 -0.000 0.000 0.675 124 G C 0.447 175.337 174.900 -0.016 0.000 0.899 124 G CA -0.529 44.569 45.100 -0.004 0.000 0.755 124 G HN 1.393 nan 8.290 nan 0.000 0.475 125 G N 1.886 110.678 108.800 -0.013 0.000 3.758 125 G HA2 0.241 4.201 3.960 -0.000 0.000 0.206 125 G HA3 0.241 4.201 3.960 -0.000 0.000 0.206 125 G C 0.748 175.639 174.900 -0.014 0.000 0.946 125 G CA 0.593 45.681 45.100 -0.020 0.000 0.885 125 G HN 1.291 nan 8.290 nan 0.000 0.392 126 M N 1.482 121.078 119.600 -0.008 0.000 2.248 126 M HA 0.365 4.845 4.480 -0.000 0.000 0.337 126 M C 0.587 176.889 176.300 0.005 0.000 1.121 126 M CA 0.831 56.131 55.300 0.001 0.000 1.155 126 M CB 0.756 33.365 32.600 0.014 0.000 1.514 126 M HN 0.259 nan 8.290 nan 0.000 0.452 127 E N 3.039 123.243 120.200 0.005 0.000 2.676 127 E HA 0.132 4.482 4.350 -0.000 0.000 0.225 127 E C -0.909 175.697 176.600 0.009 0.000 0.944 127 E CA -0.222 56.182 56.400 0.006 0.000 1.156 127 E CB 0.699 30.401 29.700 0.003 0.000 1.117 127 E HN 0.487 nan 8.360 nan 0.000 0.523 128 L N 2.537 123.767 121.223 0.011 0.000 2.456 128 L HA 0.032 4.372 4.340 -0.000 0.000 0.277 128 L C 1.292 178.169 176.870 0.012 0.000 1.124 128 L CA 0.840 55.687 54.840 0.012 0.000 0.880 128 L CB 0.676 42.743 42.059 0.015 0.000 1.192 128 L HN 0.007 nan 8.230 nan 0.000 0.463 129 T N 1.500 116.059 114.554 0.009 0.000 3.129 129 T HA 0.176 4.526 4.350 -0.000 0.000 0.251 129 T C 0.726 175.430 174.700 0.007 0.000 1.117 129 T CA 0.229 62.334 62.100 0.008 0.000 1.034 129 T CB -0.165 68.707 68.868 0.007 0.000 0.968 129 T HN 0.690 nan 8.240 nan 0.000 0.526 130 R N -0.483 120.020 120.500 0.006 0.000 3.407 130 R HA 0.721 5.061 4.340 -0.000 0.000 0.249 130 R C -1.804 174.497 176.300 0.001 0.000 1.359 130 R CA -0.990 55.111 56.100 0.002 0.000 1.012 130 R CB 0.135 30.435 30.300 -0.000 0.000 1.511 130 R HN -0.139 nan 8.270 nan 0.000 0.474 131 D N 1.962 122.359 120.400 -0.006 0.000 2.193 131 D HA 0.396 5.036 4.640 -0.000 0.000 0.244 131 D C -2.231 174.052 176.300 -0.029 0.000 1.064 131 D CA -1.512 52.481 54.000 -0.012 0.000 0.845 131 D CB 1.595 42.384 40.800 -0.017 0.000 1.148 131 D HN 0.253 nan 8.370 nan 0.000 0.464 132 P HA 0.073 nan 4.420 nan 0.000 0.275 132 P C -0.125 177.070 177.300 -0.175 0.000 1.227 132 P CA -0.331 62.723 63.100 -0.076 0.000 0.781 132 P CB 0.858 32.540 31.700 -0.031 0.000 0.906 133 T N 1.076 115.543 114.554 -0.145 0.000 2.909 133 T HA 0.173 4.523 4.350 -0.000 0.000 0.286 133 T C 1.647 176.215 174.700 -0.221 0.000 1.002 133 T CA -0.685 61.326 62.100 -0.148 0.000 1.074 133 T CB 0.374 69.208 68.868 -0.056 0.000 0.984 133 T HN 0.103 nan 8.240 nan 0.000 0.495 134 V N 6.115 125.911 119.914 -0.197 0.000 2.252 134 V HA -0.196 3.924 4.120 -0.000 0.000 0.255 134 V C -0.612 175.416 176.094 -0.110 0.000 1.071 134 V CA 2.183 64.409 62.300 -0.124 0.000 1.050 134 V CB -1.839 30.023 31.823 0.064 0.000 0.654 134 V HN 0.776 nan 8.190 nan 0.000 0.448 135 P HA -0.200 nan 4.420 nan 0.000 0.218 135 P C 1.546 178.813 177.300 -0.054 0.000 1.150 135 P CA 1.787 64.866 63.100 -0.036 0.000 0.841 135 P CB -0.104 31.644 31.700 0.080 0.000 0.784 136 E N -2.697 117.480 120.200 -0.038 0.000 2.216 136 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 136 E C 1.816 178.431 176.600 0.025 0.000 0.988 136 E CA 0.507 56.908 56.400 0.001 0.000 0.834 136 E CB -0.412 29.288 29.700 0.001 0.000 0.772 136 E HN 0.383 nan 8.360 nan 0.000 0.479 137 H N 1.236 120.222 119.070 -0.140 0.000 2.269 137 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 137 H C 2.216 177.299 175.328 -0.409 0.000 1.058 137 H CA 1.554 57.473 56.048 -0.215 0.000 1.246 137 H CB -0.855 28.830 29.762 -0.129 0.000 1.376 137 H HN 0.191 nan 8.280 nan 0.000 0.503 138 A N -0.030 122.546 122.820 -0.408 0.000 1.929 138 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 138 A C 2.722 180.175 177.584 -0.218 0.000 1.211 138 A CA 2.729 54.407 52.037 -0.599 0.000 0.657 138 A CB -1.317 17.002 19.000 -1.136 0.000 0.827 138 A HN 0.455 nan 8.150 nan 0.000 0.462 139 S N -1.261 114.436 115.700 -0.005 0.000 2.374 139 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 139 S C 1.866 176.311 174.600 -0.259 0.000 1.037 139 S CA 1.676 59.919 58.200 0.072 0.000 1.024 139 S CB -0.385 62.899 63.200 0.140 0.000 0.861 139 S HN 0.511 nan 8.310 nan 0.000 0.456 140 L N 1.432 122.510 121.223 -0.241 0.000 2.095 140 L HA 0.127 4.467 4.340 -0.000 0.000 0.204 140 L C 2.275 178.905 176.870 -0.399 0.000 1.080 140 L CA 1.456 56.130 54.840 -0.277 0.000 0.759 140 L CB -1.108 40.850 42.059 -0.169 0.000 0.914 140 L HN 0.174 nan 8.230 nan 0.000 0.439 141 V N 0.438 120.073 119.914 -0.466 0.000 2.324 141 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 141 V C 2.585 178.322 176.094 -0.595 0.000 1.060 141 V CA 1.900 63.884 62.300 -0.527 0.000 1.042 141 V CB -1.691 29.682 31.823 -0.751 0.000 0.650 141 V HN 0.631 nan 8.190 nan 0.000 0.450 142 G N -0.370 107.922 108.800 -0.846 0.000 2.511 142 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 142 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 142 G C 1.559 175.701 174.900 -1.262 0.000 1.218 142 G CA 1.094 45.267 45.100 -1.544 0.000 0.788 142 G HN 0.453 nan 8.290 nan 0.000 0.560 143 L N 0.012 120.548 121.223 -1.145 0.000 2.103 143 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 143 L C 2.943 179.667 176.870 -0.243 0.000 1.080 143 L CA 0.776 55.271 54.840 -0.575 0.000 0.764 143 L CB -0.314 41.491 42.059 -0.424 0.000 0.890 143 L HN 0.218 nan 8.230 nan 0.000 0.435 144 L N -1.153 119.893 121.223 -0.295 0.000 2.044 144 L HA -0.192 4.148 4.340 -0.000 0.000 0.205 144 L C 2.410 179.251 176.870 -0.049 0.000 1.075 144 L CA 1.056 55.780 54.840 -0.194 0.000 0.747 144 L CB -0.296 41.635 42.059 -0.214 0.000 0.903 144 L HN 0.247 nan 8.230 nan 0.000 0.435 145 L N -0.360 120.807 121.223 -0.093 0.000 2.141 145 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 145 L C 2.670 179.594 176.870 0.091 0.000 1.094 145 L CA 1.229 56.078 54.840 0.014 0.000 0.763 145 L CB -0.475 41.484 42.059 -0.166 0.000 0.908 145 L HN 0.364 nan 8.230 nan 0.000 0.437 146 S N -0.508 115.229 115.700 0.062 0.000 2.595 146 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 146 S C 1.759 176.481 174.600 0.203 0.000 0.974 146 S CA 0.502 58.806 58.200 0.174 0.000 0.942 146 S CB -0.417 62.921 63.200 0.230 0.000 0.766 146 S HN 0.399 nan 8.310 nan 0.000 0.536 147 L N -0.567 120.760 121.223 0.174 0.000 2.109 147 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 147 L C 2.458 179.414 176.870 0.144 0.000 1.086 147 L CA 1.394 56.272 54.840 0.063 0.000 0.760 147 L CB -0.638 41.326 42.059 -0.158 0.000 0.910 147 L HN 0.347 nan 8.230 nan 0.000 0.437 148 Y N 1.056 121.431 120.300 0.125 0.000 2.151 148 Y HA -0.366 4.184 4.550 -0.000 0.000 0.284 148 Y C 2.899 178.804 175.900 0.007 0.000 1.166 148 Y CA 1.990 60.080 58.100 -0.016 0.000 1.163 148 Y CB -0.105 38.145 38.460 -0.351 0.000 0.974 148 Y HN 0.027 nan 8.280 nan 0.000 0.511 149 R N 0.128 120.770 120.500 0.237 0.000 2.061 149 R HA -0.149 4.191 4.340 -0.000 0.000 0.230 149 R C 2.232 178.566 176.300 0.056 0.000 1.140 149 R CA 1.900 58.099 56.100 0.165 0.000 0.940 149 R CB -0.598 29.797 30.300 0.158 0.000 0.839 149 R HN 0.451 nan 8.270 nan 0.000 0.429 150 L N 0.800 122.048 121.223 0.040 0.000 2.197 150 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 150 L C 2.653 179.517 176.870 -0.010 0.000 1.095 150 L CA 1.410 56.247 54.840 -0.005 0.000 0.764 150 L CB -0.494 41.536 42.059 -0.049 0.000 0.897 150 L HN 0.353 nan 8.230 nan 0.000 0.436 151 S N 0.124 115.808 115.700 -0.028 0.000 2.338 151 S HA -0.195 4.275 4.470 -0.000 0.000 0.218 151 S C 2.021 176.592 174.600 -0.049 0.000 1.032 151 S CA 1.311 59.491 58.200 -0.032 0.000 0.999 151 S CB 0.004 63.159 63.200 -0.076 0.000 0.905 151 S HN 0.342 nan 8.310 nan 0.000 0.439 152 K N 0.205 120.542 120.400 -0.104 0.000 2.020 152 K HA -0.108 4.212 4.320 -0.000 0.000 0.212 152 K C 0.438 177.052 176.600 0.023 0.000 1.050 152 K CA 0.923 57.178 56.287 -0.054 0.000 0.929 152 K CB -0.634 31.840 32.500 -0.044 0.000 0.714 152 K HN 0.342 nan 8.250 nan 0.000 0.443 153 I N 2.264 122.872 120.570 0.064 0.000 2.907 153 I HA -0.144 4.026 4.170 -0.000 0.000 0.285 153 I C 0.010 176.179 176.117 0.086 0.000 1.189 153 I CA 0.999 62.376 61.300 0.128 0.000 1.376 153 I CB -0.571 37.530 38.000 0.169 0.000 1.420 153 I HN 0.154 nan 8.210 nan 0.000 0.544 154 S N 3.486 119.232 115.700 0.077 0.000 2.579 154 S HA 0.873 5.343 4.470 -0.000 0.000 0.290 154 S C -0.488 174.135 174.600 0.039 0.000 1.123 154 S CA -0.241 57.990 58.200 0.052 0.000 0.894 154 S CB 1.371 64.589 63.200 0.030 0.000 1.095 154 S HN 0.967 nan 8.310 nan 0.000 0.450 155 G N 1.671 110.493 108.800 0.036 0.000 2.649 155 G HA2 0.322 4.282 3.960 -0.000 0.000 0.078 155 G HA3 0.322 4.282 3.960 -0.000 0.000 0.078 155 G C -0.188 174.725 174.900 0.023 0.000 1.110 155 G CA 0.401 45.516 45.100 0.024 0.000 1.269 155 G HN 0.768 nan 8.290 nan 0.000 0.581 156 Q N -0.837 118.976 119.800 0.021 0.000 2.514 156 Q HA 0.139 4.479 4.340 -0.000 0.000 0.191 156 Q C 1.364 177.380 176.000 0.026 0.000 0.968 156 Q CA 0.165 55.979 55.803 0.019 0.000 0.852 156 Q CB 0.129 28.875 28.738 0.013 0.000 1.051 156 Q HN 0.360 nan 8.270 nan 0.000 0.604 157 N N 1.004 119.719 118.700 0.024 0.000 2.515 157 N HA -0.064 4.676 4.740 -0.000 0.000 0.191 157 N C 1.213 176.755 175.510 0.055 0.000 1.182 157 N CA 0.752 53.820 53.050 0.031 0.000 0.879 157 N CB -0.148 38.350 38.487 0.019 0.000 0.984 157 N HN 0.359 nan 8.380 nan 0.000 0.453 158 T N -0.248 114.346 114.554 0.067 0.000 2.760 158 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 158 T C 1.909 176.696 174.700 0.145 0.000 1.047 158 T CA 1.817 63.993 62.100 0.127 0.000 1.139 158 T CB -0.507 68.430 68.868 0.114 0.000 0.855 158 T HN 0.349 nan 8.240 nan 0.000 0.471 159 G N 2.216 111.067 108.800 0.085 0.000 2.870 159 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.237 159 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.237 159 G C 1.488 176.429 174.900 0.067 0.000 1.209 159 G CA 1.491 46.628 45.100 0.062 0.000 0.769 159 G HN 0.590 nan 8.290 nan 0.000 0.704 160 N N 0.045 118.788 118.700 0.072 0.000 2.023 160 N HA -0.233 4.507 4.740 -0.000 0.000 0.200 160 N C 1.880 177.438 175.510 0.081 0.000 1.048 160 N CA 1.957 55.048 53.050 0.069 0.000 0.872 160 N CB -1.171 37.363 38.487 0.079 0.000 1.070 160 N HN 0.550 nan 8.380 nan 0.000 0.441 161 Y N 1.732 122.041 120.300 0.015 0.000 2.096 161 Y HA -0.320 4.230 4.550 -0.000 0.000 0.278 161 Y C 2.490 178.402 175.900 0.019 0.000 1.192 161 Y CA 2.358 60.468 58.100 0.018 0.000 1.143 161 Y CB -0.336 38.136 38.460 0.019 0.000 0.963 161 Y HN 0.112 nan 8.280 nan 0.000 0.505 162 K N -0.587 119.740 120.400 -0.123 0.000 2.002 162 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 162 K C 2.276 178.778 176.600 -0.163 0.000 1.048 162 K CA 2.264 58.440 56.287 -0.185 0.000 0.930 162 K CB -0.550 31.935 32.500 -0.025 0.000 0.714 162 K HN 0.561 nan 8.250 nan 0.000 0.438 163 T N -0.840 113.666 114.554 -0.080 0.000 2.881 163 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 163 T C 1.490 176.149 174.700 -0.069 0.000 1.068 163 T CA 1.525 63.593 62.100 -0.053 0.000 1.131 163 T CB -0.366 68.492 68.868 -0.016 0.000 0.871 163 T HN 0.183 nan 8.240 nan 0.000 0.479 164 N N 1.935 120.575 118.700 -0.099 0.000 2.188 164 N HA 0.065 4.805 4.740 -0.000 0.000 0.184 164 N C 1.939 177.373 175.510 -0.127 0.000 1.018 164 N CA 1.559 54.555 53.050 -0.090 0.000 0.858 164 N CB -0.459 37.995 38.487 -0.055 0.000 0.989 164 N HN 0.795 nan 8.380 nan 0.000 0.426 165 I N -2.753 117.683 120.570 -0.223 0.000 2.716 165 I HA 0.184 4.354 4.170 -0.000 0.000 0.259 165 I C 1.988 178.055 176.117 -0.084 0.000 1.172 165 I CA 0.437 61.632 61.300 -0.176 0.000 1.478 165 I CB -0.394 37.457 38.000 -0.248 0.000 1.104 165 I HN -0.087 nan 8.210 nan 0.000 0.439 166 A N 2.390 125.174 122.820 -0.061 0.000 1.841 166 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 166 A C 1.865 179.454 177.584 0.009 0.000 1.199 166 A CA 2.535 54.594 52.037 0.037 0.000 0.621 166 A CB -1.062 17.950 19.000 0.020 0.000 0.835 166 A HN 0.447 nan 8.150 nan 0.000 0.445 167 D N -0.883 119.499 120.400 -0.031 0.000 2.170 167 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 167 D C 2.143 178.390 176.300 -0.088 0.000 1.004 167 D CA 1.680 55.646 54.000 -0.057 0.000 0.860 167 D CB -0.222 40.558 40.800 -0.034 0.000 0.931 167 D HN 0.482 nan 8.370 nan 0.000 0.448 168 R N -0.063 120.388 120.500 -0.081 0.000 2.055 168 R HA 0.035 4.375 4.340 -0.000 0.000 0.228 168 R C 2.538 178.743 176.300 -0.158 0.000 1.143 168 R CA 1.119 57.157 56.100 -0.103 0.000 0.945 168 R CB -0.357 29.891 30.300 -0.086 0.000 0.841 168 R HN 0.339 nan 8.270 nan 0.000 0.429 169 I N -1.268 119.221 120.570 -0.135 0.000 2.756 169 I HA -0.092 4.078 4.170 -0.000 0.000 0.262 169 I C 1.752 177.746 176.117 -0.206 0.000 1.225 169 I CA 1.468 62.650 61.300 -0.197 0.000 1.472 169 I CB -0.262 37.724 38.000 -0.022 0.000 1.094 169 I HN 0.217 nan 8.210 nan 0.000 0.454 170 E N 1.049 121.142 120.200 -0.180 0.000 2.107 170 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 170 E C 2.198 178.654 176.600 -0.241 0.000 0.982 170 E CA 0.979 57.242 56.400 -0.228 0.000 0.809 170 E CB 0.095 29.666 29.700 -0.214 0.000 0.756 170 E HN 0.666 nan 8.360 nan 0.000 0.459 171 Q N 0.329 119.989 119.800 -0.233 0.000 2.008 171 Q HA -0.102 4.238 4.340 -0.000 0.000 0.196 171 Q C 2.519 178.408 176.000 -0.184 0.000 0.973 171 Q CA 1.538 57.239 55.803 -0.170 0.000 0.826 171 Q CB -0.199 28.477 28.738 -0.104 0.000 0.894 171 Q HN 0.453 nan 8.270 nan 0.000 0.439 172 I N -1.971 118.409 120.570 -0.316 0.000 2.315 172 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 172 I C 0.990 176.748 176.117 -0.597 0.000 1.125 172 I CA 1.365 62.403 61.300 -0.437 0.000 1.392 172 I CB -0.584 37.078 38.000 -0.564 0.000 1.065 172 I HN 0.032 nan 8.210 nan 0.000 0.424 173 F N 2.665 122.349 119.950 -0.444 0.000 2.740 173 F HA 0.120 4.647 4.527 -0.000 0.000 0.294 173 F C 0.875 176.559 175.800 -0.194 0.000 1.225 173 F CA -0.095 57.562 58.000 -0.573 0.000 1.426 173 F CB -0.184 38.494 39.000 -0.537 0.000 1.021 173 F HN 0.365 nan 8.300 nan 0.000 0.508 174 E N -2.020 118.222 120.200 0.070 0.000 3.632 174 E HA 0.099 4.449 4.350 -0.000 0.000 0.149 174 E C 0.150 176.834 176.600 0.141 0.000 0.970 174 E CA 0.080 56.558 56.400 0.130 0.000 1.498 174 E CB 0.004 29.758 29.700 0.089 0.000 1.095 174 E HN 0.126 nan 8.360 nan 0.000 0.399 175 T N -1.761 112.906 114.554 0.189 0.000 3.661 175 T HA 0.438 4.788 4.350 -0.000 0.000 0.243 175 T C 0.933 175.742 174.700 0.181 0.000 0.931 175 T CA 0.998 63.187 62.100 0.148 0.000 1.115 175 T CB -0.383 68.538 68.868 0.088 0.000 1.115 175 T HN 0.350 nan 8.240 nan 0.000 0.378 176 A N 2.417 125.394 122.820 0.262 0.000 2.291 176 A HA 0.423 4.743 4.320 -0.000 0.000 0.268 176 A C -1.201 176.479 177.584 0.161 0.000 1.579 176 A CA 0.363 52.535 52.037 0.225 0.000 0.854 176 A CB -1.064 18.130 19.000 0.323 0.000 1.370 176 A HN 0.478 nan 8.150 nan 0.000 0.576 177 P HA -0.125 nan 4.420 nan 0.000 0.228 177 P C -0.095 177.200 177.300 -0.008 0.000 1.143 177 P CA 1.025 64.057 63.100 -0.113 0.000 0.771 177 P CB -0.342 31.096 31.700 -0.437 0.000 0.764 178 F N -0.850 119.256 119.950 0.261 0.000 2.378 178 F HA 0.288 4.815 4.527 -0.000 0.000 0.319 178 F C 1.094 176.970 175.800 0.127 0.000 1.155 178 F CA -0.711 57.418 58.000 0.214 0.000 1.157 178 F CB 0.477 39.608 39.000 0.217 0.000 1.252 178 F HN -0.423 nan 8.300 nan 0.000 0.550 179 V N 0.978 121.068 119.914 0.294 0.000 2.638 179 V HA 0.236 4.356 4.120 -0.000 0.000 0.306 179 V C -0.363 175.813 176.094 0.136 0.000 1.052 179 V CA -1.538 60.861 62.300 0.166 0.000 0.885 179 V CB 1.808 33.692 31.823 0.103 0.000 0.999 179 V HN 0.617 nan 8.190 nan 0.000 0.424 180 K N 4.492 124.957 120.400 0.110 0.000 2.361 180 K HA 0.192 4.512 4.320 -0.000 0.000 0.283 180 K C 0.791 177.425 176.600 0.056 0.000 1.078 180 K CA 0.123 56.462 56.287 0.086 0.000 1.041 180 K CB 0.150 32.706 32.500 0.094 0.000 0.932 180 K HN 0.770 nan 8.250 nan 0.000 0.462 181 I N 2.101 122.693 120.570 0.036 0.000 4.057 181 I HA 0.096 4.266 4.170 -0.000 0.000 0.334 181 I C 0.051 176.170 176.117 0.002 0.000 1.308 181 I CA -0.583 60.726 61.300 0.015 0.000 1.125 181 I CB 0.295 38.295 38.000 0.000 0.000 1.034 181 I HN 0.211 nan 8.210 nan 0.000 0.401 182 V N -2.168 117.749 119.914 0.005 0.000 3.206 182 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 182 V C -0.956 175.145 176.094 0.012 0.000 1.257 182 V CA -0.907 61.389 62.300 -0.007 0.000 1.057 182 V CB 1.983 33.794 31.823 -0.020 0.000 1.075 182 V HN 0.120 nan 8.190 nan 0.000 0.443 183 E N 1.179 121.362 120.200 -0.027 0.000 2.283 183 E HA 0.373 4.723 4.350 -0.000 0.000 0.278 183 E C 0.268 176.900 176.600 0.054 0.000 1.027 183 E CA -0.442 55.928 56.400 -0.049 0.000 0.843 183 E CB 0.976 30.489 29.700 -0.311 0.000 1.062 183 E HN 0.789 nan 8.360 nan 0.000 0.401 184 H N 2.299 121.412 119.070 0.071 0.000 4.252 184 H HA -0.137 4.419 4.556 -0.000 0.000 0.296 184 H C 0.098 175.578 175.328 0.254 0.000 0.942 184 H CA 1.403 57.562 56.048 0.184 0.000 0.855 184 H CB 0.050 29.964 29.762 0.253 0.000 1.967 184 H HN 0.573 nan 8.280 nan 0.000 1.333 190 T N 0.125 114.712 114.554 0.053 0.000 3.023 190 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 190 T C 1.402 176.142 174.700 0.066 0.000 1.093 190 T CA 1.242 63.359 62.100 0.028 0.000 1.129 190 T CB -0.165 68.699 68.868 -0.007 0.000 0.899 190 T HN 0.688 nan 8.240 nan 0.000 0.491 191 H N -0.360 118.690 119.070 -0.032 0.000 2.361 191 H HA 0.135 4.691 4.556 -0.000 0.000 0.308 191 H C 2.322 177.635 175.328 -0.026 0.000 1.053 191 H CA 1.120 57.144 56.048 -0.040 0.000 1.377 191 H CB 0.146 29.879 29.762 -0.048 0.000 1.434 191 H HN 0.122 nan 8.280 nan 0.000 0.548 192 K N 0.630 120.998 120.400 -0.052 0.000 2.218 192 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 192 K C 1.713 178.268 176.600 -0.075 0.000 1.046 192 K CA 1.021 57.251 56.287 -0.096 0.000 0.933 192 K CB -0.184 32.305 32.500 -0.017 0.000 0.728 192 K HN 0.218 nan 8.250 nan 0.000 0.454 193 M N 0.151 119.729 119.600 -0.037 0.000 2.748 193 M HA -0.061 4.419 4.480 -0.000 0.000 0.241 193 M C 0.231 176.516 176.300 -0.025 0.000 1.080 193 M CA 0.445 55.733 55.300 -0.020 0.000 1.068 193 M CB -1.251 31.348 32.600 -0.002 0.000 1.536 193 M HN 0.064 nan 8.290 nan 0.000 0.540 194 C N 0.672 119.937 119.300 -0.058 0.000 2.339 194 C HA 0.451 4.911 4.460 -0.000 0.000 0.361 194 C C 1.758 176.751 174.990 0.006 0.000 1.378 194 C CA -0.755 58.252 59.018 -0.017 0.000 1.763 194 C CB -1.815 25.901 27.740 -0.039 0.000 2.632 194 C HN 0.530 nan 8.230 nan 0.000 0.576 195 A N 0.990 123.807 122.820 -0.005 0.000 2.223 195 A HA 0.055 4.375 4.320 -0.000 0.000 0.222 195 A C 0.492 178.090 177.584 0.023 0.000 1.317 195 A CA 0.725 52.765 52.037 0.005 0.000 0.985 195 A CB -0.515 18.482 19.000 -0.005 0.000 0.858 195 A HN 0.655 nan 8.150 nan 0.000 0.496 196 N N 0.089 118.821 118.700 0.053 0.000 2.818 196 N HA 0.304 5.044 4.740 -0.000 0.000 0.301 196 N C -1.269 174.317 175.510 0.126 0.000 1.821 196 N CA -0.118 52.953 53.050 0.036 0.000 0.930 196 N CB 0.255 38.743 38.487 0.002 0.000 1.263 196 N HN 0.597 nan 8.380 nan 0.000 0.487 197 W N -0.576 120.688 121.300 -0.060 0.000 2.982 197 W HA 0.473 5.133 4.660 -0.000 0.000 0.344 197 W C -0.769 175.729 176.519 -0.035 0.000 1.215 197 W CA -0.252 57.061 57.345 -0.054 0.000 1.182 197 W CB 1.341 30.758 29.460 -0.070 0.000 1.437 197 W HN -0.039 nan 8.180 nan 0.000 0.570 198 S N -0.473 115.573 115.700 0.577 0.000 3.211 198 S HA 0.568 5.038 4.470 -0.000 0.000 0.320 198 S C -1.167 173.695 174.600 0.438 0.000 1.225 198 S CA -0.496 57.908 58.200 0.340 0.000 1.044 198 S CB 1.668 64.937 63.200 0.115 0.000 1.410 198 S HN 0.185 nan 8.310 nan 0.000 0.640 199 T N 2.502 117.182 114.554 0.210 0.000 2.786 199 T HA 0.739 5.089 4.350 -0.000 0.000 0.283 199 T C -0.734 174.095 174.700 0.215 0.000 0.992 199 T CA -0.386 61.825 62.100 0.186 0.000 0.954 199 T CB 0.182 69.015 68.868 -0.058 0.000 0.934 199 T HN 0.534 nan 8.240 nan 0.000 0.440 200 I N 0.962 121.725 120.570 0.323 0.000 2.569 200 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 200 I C -2.347 173.937 176.117 0.279 0.000 1.088 200 I CA -2.909 58.550 61.300 0.264 0.000 1.047 200 I CB 2.215 40.380 38.000 0.275 0.000 1.237 200 I HN 0.232 nan 8.210 nan 0.000 0.421 201 P HA -0.297 nan 4.420 nan 0.000 0.223 201 P C 0.999 178.432 177.300 0.223 0.000 1.073 201 P CA 1.963 65.170 63.100 0.179 0.000 1.008 201 P CB -0.117 31.655 31.700 0.120 0.000 0.760 202 N N -1.649 117.174 118.700 0.204 0.000 2.058 202 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 202 N C 1.610 177.321 175.510 0.335 0.000 1.037 202 N CA 1.009 54.185 53.050 0.209 0.000 0.848 202 N CB -1.346 37.223 38.487 0.136 0.000 1.021 202 N HN 0.143 nan 8.380 nan 0.000 0.422 203 F N 2.463 122.534 119.950 0.201 0.000 2.154 203 F HA -0.130 4.397 4.527 -0.000 0.000 0.301 203 F C 2.477 178.406 175.800 0.216 0.000 1.087 203 F CA 1.316 59.437 58.000 0.201 0.000 1.274 203 F CB -0.381 38.747 39.000 0.212 0.000 1.009 203 F HN -0.041 nan 8.300 nan 0.000 0.485 204 R N -0.562 120.017 120.500 0.130 0.000 2.070 204 R HA -0.228 4.112 4.340 -0.000 0.000 0.232 204 R C 2.491 178.761 176.300 -0.049 0.000 1.138 204 R CA 1.904 57.986 56.100 -0.031 0.000 0.936 204 R CB -1.160 29.263 30.300 0.206 0.000 0.839 204 R HN 0.341 nan 8.270 nan 0.000 0.429 205 F N 1.273 121.212 119.950 -0.018 0.000 2.141 205 F HA -0.298 4.229 4.527 -0.000 0.000 0.300 205 F C 1.643 177.437 175.800 -0.011 0.000 1.079 205 F CA 1.747 59.745 58.000 -0.004 0.000 1.264 205 F CB -0.043 38.981 39.000 0.040 0.000 1.011 205 F HN 0.070 nan 8.300 nan 0.000 0.487 206 L N -0.691 120.705 121.223 0.288 0.000 2.102 206 L HA -0.053 4.287 4.340 -0.000 0.000 0.202 206 L C 2.866 179.802 176.870 0.110 0.000 1.076 206 L CA 0.809 55.812 54.840 0.272 0.000 0.761 206 L CB -1.257 41.024 42.059 0.370 0.000 0.921 206 L HN 0.188 nan 8.230 nan 0.000 0.444 207 A N 0.837 123.561 122.820 -0.159 0.000 1.903 207 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 207 A C 2.363 179.815 177.584 -0.220 0.000 1.191 207 A CA 2.131 53.977 52.037 -0.320 0.000 0.638 207 A CB -1.459 17.046 19.000 -0.825 0.000 0.823 207 A HN 0.447 nan 8.150 nan 0.000 0.451 208 G N -1.353 107.269 108.800 -0.297 0.000 2.587 208 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 208 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 208 G C 1.748 176.451 174.900 -0.328 0.000 1.240 208 G CA 2.235 47.164 45.100 -0.285 0.000 0.794 208 G HN 0.593 nan 8.290 nan 0.000 0.580 209 T N -0.750 113.615 114.554 -0.315 0.000 2.685 209 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 209 T C 2.116 176.685 174.700 -0.218 0.000 1.034 209 T CA 1.973 63.896 62.100 -0.296 0.000 1.149 209 T CB -0.402 68.295 68.868 -0.285 0.000 0.860 209 T HN 0.353 nan 8.240 nan 0.000 0.449 210 Y N 0.974 121.184 120.300 -0.150 0.000 2.165 210 Y HA -0.060 4.490 4.550 -0.000 0.000 0.286 210 Y C 2.543 178.448 175.900 0.009 0.000 1.155 210 Y CA 1.835 59.899 58.100 -0.060 0.000 1.164 210 Y CB -0.457 38.058 38.460 0.092 0.000 0.978 210 Y HN 0.335 nan 8.280 nan 0.000 0.513 211 D N -0.420 120.048 120.400 0.113 0.000 2.084 211 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 211 D C 2.328 178.599 176.300 -0.049 0.000 0.990 211 D CA 1.324 55.388 54.000 0.108 0.000 0.826 211 D CB -0.295 40.553 40.800 0.080 0.000 0.971 211 D HN 0.219 nan 8.370 nan 0.000 0.453 212 M N -0.710 118.617 119.600 -0.455 0.000 2.108 212 M HA -0.227 4.253 4.480 -0.000 0.000 0.257 212 M C 1.921 178.163 176.300 -0.098 0.000 1.071 212 M CA 1.431 56.513 55.300 -0.364 0.000 1.093 212 M CB -0.255 32.079 32.600 -0.443 0.000 1.345 212 M HN 0.157 nan 8.290 nan 0.000 0.403 213 F N 0.450 120.225 119.950 -0.292 0.000 2.031 213 F HA -0.237 4.290 4.527 -0.000 0.000 0.295 213 F C 1.522 177.172 175.800 -0.250 0.000 1.133 213 F CA 1.949 59.741 58.000 -0.348 0.000 1.188 213 F CB -0.765 37.868 39.000 -0.611 0.000 0.974 213 F HN 0.070 nan 8.300 nan 0.000 0.473 214 F N -0.428 119.580 119.950 0.097 0.000 2.641 214 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 214 F C 2.673 178.441 175.800 -0.053 0.000 1.146 214 F CA 0.785 58.774 58.000 -0.019 0.000 1.464 214 F CB -0.742 38.354 39.000 0.160 0.000 1.101 214 F HN 0.067 nan 8.300 nan 0.000 0.585 215 S N 0.042 115.808 115.700 0.110 0.000 2.428 215 S HA -0.140 4.330 4.470 -0.000 0.000 0.230 215 S C 2.131 176.750 174.600 0.033 0.000 1.014 215 S CA 1.231 59.517 58.200 0.142 0.000 0.957 215 S CB 0.014 63.356 63.200 0.238 0.000 0.784 215 S HN 0.377 nan 8.310 nan 0.000 0.499 216 R N 0.072 120.450 120.500 -0.203 0.000 2.144 216 R HA 0.399 4.739 4.340 -0.000 0.000 0.195 216 R C -0.063 176.023 176.300 -0.356 0.000 1.077 216 R CA 0.198 56.035 56.100 -0.438 0.000 1.120 216 R CB -1.003 28.917 30.300 -0.633 0.000 1.060 216 R HN 0.280 nan 8.270 nan 0.000 0.520 217 I N 3.025 123.317 120.570 -0.462 0.000 2.648 217 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 217 I C 0.421 176.387 176.117 -0.251 0.000 1.153 217 I CA 0.193 61.205 61.300 -0.480 0.000 1.426 217 I CB 0.587 37.986 38.000 -1.001 0.000 1.381 217 I HN 0.342 nan 8.210 nan 0.000 0.571 218 E N 5.033 125.137 120.200 -0.161 0.000 2.481 218 E HA -0.188 4.162 4.350 -0.000 0.000 0.263 218 E C 0.301 176.930 176.600 0.049 0.000 0.992 218 E CA -0.190 56.180 56.400 -0.050 0.000 0.938 218 E CB 0.324 29.986 29.700 -0.063 0.000 0.933 218 E HN 0.441 nan 8.360 nan 0.000 0.453 219 H N 4.972 124.036 119.070 -0.011 0.000 5.295 219 H HA -0.149 4.407 4.556 -0.000 0.000 0.144 219 H C 0.679 175.982 175.328 -0.041 0.000 0.601 219 H CA 0.161 56.209 56.048 -0.000 0.000 1.316 219 H CB -0.346 29.401 29.762 -0.025 0.000 1.482 219 H HN 0.476 nan 8.280 nan 0.000 0.981 220 L N 3.661 124.981 121.223 0.163 0.000 2.004 220 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 220 L C 0.747 177.530 176.870 -0.146 0.000 1.089 220 L CA 1.666 56.541 54.840 0.057 0.000 0.756 220 L CB -0.239 41.972 42.059 0.253 0.000 0.900 220 L HN 0.428 nan 8.230 nan 0.000 0.440 221 Y N -0.781 119.560 120.300 0.069 0.000 2.721 221 Y HA 0.165 4.715 4.550 -0.000 0.000 0.251 221 Y C 1.940 177.693 175.900 -0.245 0.000 1.136 221 Y CA 0.228 58.300 58.100 -0.047 0.000 1.142 221 Y CB 0.098 38.585 38.460 0.044 0.000 1.212 221 Y HN 0.276 nan 8.280 nan 0.000 0.565 222 S N -0.297 115.136 115.700 -0.445 0.000 2.440 222 S HA -0.278 4.192 4.470 -0.000 0.000 0.240 222 S C 2.092 176.396 174.600 -0.494 0.000 1.014 222 S CA 1.005 58.694 58.200 -0.852 0.000 0.980 222 S CB -0.337 62.537 63.200 -0.542 0.000 0.775 222 S HN 0.431 nan 8.310 nan 0.000 0.499 223 A N 0.916 123.607 122.820 -0.215 0.000 2.309 223 A HA 0.113 4.433 4.320 -0.000 0.000 0.210 223 A C 1.788 179.333 177.584 -0.065 0.000 1.216 223 A CA 0.866 52.866 52.037 -0.060 0.000 0.731 223 A CB -0.999 18.111 19.000 0.183 0.000 0.762 223 A HN 0.674 nan 8.150 nan 0.000 0.497 224 I N -1.277 119.319 120.570 0.044 0.000 2.500 224 I HA -0.172 3.998 4.170 -0.000 0.000 0.252 224 I C 2.370 178.606 176.117 0.199 0.000 1.142 224 I CA 0.565 62.031 61.300 0.276 0.000 1.451 224 I CB -0.215 37.877 38.000 0.153 0.000 1.093 224 I HN 0.294 nan 8.210 nan 0.000 0.430 225 R N 0.414 120.968 120.500 0.090 0.000 2.244 225 R HA -0.196 4.144 4.340 -0.000 0.000 0.252 225 R C 2.114 178.476 176.300 0.103 0.000 1.177 225 R CA 1.519 57.700 56.100 0.136 0.000 1.004 225 R CB -0.776 29.595 30.300 0.118 0.000 0.873 225 R HN 0.323 nan 8.270 nan 0.000 0.469 226 V N -0.525 119.420 119.914 0.052 0.000 2.324 226 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 226 V C 2.315 178.467 176.094 0.097 0.000 1.060 226 V CA 2.164 64.480 62.300 0.026 0.000 1.042 226 V CB -1.232 30.542 31.823 -0.083 0.000 0.650 226 V HN 0.506 nan 8.190 nan 0.000 0.450 227 G N 0.624 109.519 108.800 0.157 0.000 2.425 227 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.213 227 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.213 227 G C 1.710 176.672 174.900 0.104 0.000 1.201 227 G CA 1.287 46.475 45.100 0.146 0.000 0.799 227 G HN 0.585 nan 8.290 nan 0.000 0.534 228 T N -0.970 113.635 114.554 0.085 0.000 3.098 228 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 228 T C 2.134 176.875 174.700 0.069 0.000 1.145 228 T CA 0.980 63.099 62.100 0.032 0.000 1.092 228 T CB 0.069 68.993 68.868 0.094 0.000 0.908 228 T HN 0.023 nan 8.240 nan 0.000 0.526 229 V N 2.536 122.516 119.914 0.110 0.000 2.407 229 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 229 V C 2.760 178.922 176.094 0.113 0.000 1.055 229 V CA 1.954 64.329 62.300 0.125 0.000 1.049 229 V CB -0.540 31.353 31.823 0.116 0.000 0.662 229 V HN 0.644 nan 8.190 nan 0.000 0.455 230 V N -0.551 119.434 119.914 0.117 0.000 2.982 230 V HA -0.138 3.982 4.120 -0.000 0.000 0.265 230 V C 2.111 178.266 176.094 0.102 0.000 1.122 230 V CA 2.027 64.408 62.300 0.136 0.000 1.143 230 V CB -2.075 29.865 31.823 0.196 0.000 0.726 230 V HN 0.760 nan 8.190 nan 0.000 0.507 231 T N -2.704 111.872 114.554 0.036 0.000 3.219 231 T HA 0.570 4.920 4.350 -0.000 0.000 0.249 231 T C 1.241 175.941 174.700 0.000 0.000 1.099 231 T CA 0.482 62.572 62.100 -0.015 0.000 0.988 231 T CB 0.060 68.857 68.868 -0.119 0.000 0.999 231 T HN 0.794 nan 8.240 nan 0.000 0.550 232 A N 1.641 124.443 122.820 -0.029 0.000 3.344 232 A HA 0.180 4.500 4.320 -0.000 0.000 0.147 232 A C 0.908 178.288 177.584 -0.340 0.000 1.021 232 A CA 0.460 52.366 52.037 -0.218 0.000 1.079 232 A CB -1.080 17.936 19.000 0.027 0.000 0.957 232 A HN 0.523 nan 8.150 nan 0.000 0.543 233 Y N 1.344 121.563 120.300 -0.136 0.000 2.685 233 Y HA 0.167 4.717 4.550 -0.000 0.000 0.365 233 Y C 0.791 176.633 175.900 -0.095 0.000 1.113 233 Y CA 0.302 58.339 58.100 -0.105 0.000 1.470 233 Y CB -0.937 37.523 38.460 -0.001 0.000 1.361 233 Y HN 0.511 nan 8.280 nan 0.000 0.490 234 E N 1.186 121.358 120.200 -0.046 0.000 2.608 234 E HA -0.174 4.176 4.350 -0.000 0.000 0.259 234 E C -0.132 176.424 176.600 -0.073 0.000 0.951 234 E CA 0.436 56.816 56.400 -0.034 0.000 0.945 234 E CB 0.176 29.846 29.700 -0.051 0.000 0.916 234 E HN 0.477 nan 8.360 nan 0.000 0.477 235 D N 2.000 122.399 120.400 -0.001 0.000 2.981 235 D HA -0.190 4.450 4.640 -0.000 0.000 0.223 235 D C -0.475 175.867 176.300 0.069 0.000 1.151 235 D CA 0.974 54.979 54.000 0.008 0.000 0.827 235 D CB -1.655 39.119 40.800 -0.044 0.000 1.101 235 D HN 0.402 nan 8.370 nan 0.000 0.426 236 C N -0.285 119.085 119.300 0.116 0.000 3.657 236 C HA 0.155 4.615 4.460 -0.000 0.000 0.291 236 C C 2.242 177.355 174.990 0.204 0.000 1.572 236 C CA 0.222 59.367 59.018 0.213 0.000 1.818 236 C CB -0.613 27.269 27.740 0.237 0.000 2.903 236 C HN 0.532 nan 8.230 nan 0.000 0.632 237 S N 1.240 117.040 115.700 0.166 0.000 2.461 237 S HA -0.117 4.353 4.470 -0.000 0.000 0.246 237 S C 1.814 176.591 174.600 0.296 0.000 1.007 237 S CA 1.660 59.984 58.200 0.206 0.000 0.976 237 S CB -0.540 62.778 63.200 0.197 0.000 0.763 237 S HN 0.666 nan 8.310 nan 0.000 0.508 238 G N 2.565 111.509 108.800 0.241 0.000 2.524 238 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.215 238 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.215 238 G C 1.282 176.368 174.900 0.309 0.000 1.239 238 G CA 0.960 46.245 45.100 0.309 0.000 0.798 238 G HN 0.510 nan 8.290 nan 0.000 0.557 239 L N 1.042 122.410 121.223 0.241 0.000 2.051 239 L HA -0.111 4.229 4.340 -0.000 0.000 0.214 239 L C 2.844 179.828 176.870 0.190 0.000 1.076 239 L CA 1.756 56.705 54.840 0.181 0.000 0.758 239 L CB -0.810 41.300 42.059 0.084 0.000 0.890 239 L HN 0.104 nan 8.230 nan 0.000 0.433 240 V N -0.749 119.253 119.914 0.148 0.000 2.358 240 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 240 V C 2.562 178.729 176.094 0.122 0.000 1.047 240 V CA 1.740 64.080 62.300 0.066 0.000 1.035 240 V CB -0.837 31.006 31.823 0.033 0.000 0.658 240 V HN 0.539 nan 8.190 nan 0.000 0.452 241 S N -0.066 115.763 115.700 0.215 0.000 2.368 241 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 241 S C 1.785 176.458 174.600 0.120 0.000 1.030 241 S CA 1.864 60.157 58.200 0.155 0.000 0.999 241 S CB -0.474 62.827 63.200 0.169 0.000 0.844 241 S HN 0.605 nan 8.310 nan 0.000 0.459 242 F N 2.205 122.206 119.950 0.085 0.000 2.102 242 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 242 F C 2.744 178.633 175.800 0.150 0.000 1.105 242 F CA 1.794 59.878 58.000 0.140 0.000 1.239 242 F CB -0.916 38.196 39.000 0.186 0.000 0.991 242 F HN 0.181 nan 8.300 nan 0.000 0.474 243 T N -0.641 113.990 114.554 0.128 0.000 2.962 243 T HA -0.026 4.324 4.350 -0.000 0.000 0.270 243 T C 2.015 176.651 174.700 -0.106 0.000 1.088 243 T CA 1.397 63.486 62.100 -0.019 0.000 1.127 243 T CB -0.934 67.951 68.868 0.029 0.000 0.883 243 T HN 0.407 nan 8.240 nan 0.000 0.493 244 G N 0.110 108.875 108.800 -0.059 0.000 2.425 244 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.213 244 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.213 244 G C 1.198 176.030 174.900 -0.114 0.000 1.201 244 G CA 0.570 45.629 45.100 -0.070 0.000 0.799 244 G HN 0.493 nan 8.290 nan 0.000 0.534 245 F N 2.826 122.620 119.950 -0.261 0.000 2.048 245 F HA -0.325 4.202 4.527 -0.000 0.000 0.296 245 F C 2.519 178.096 175.800 -0.372 0.000 1.109 245 F CA 2.441 60.248 58.000 -0.321 0.000 1.214 245 F CB -0.492 38.305 39.000 -0.338 0.000 0.963 245 F HN 0.267 nan 8.300 nan 0.000 0.491 246 I N -1.211 119.013 120.570 -0.575 0.000 2.361 246 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 246 I C 2.349 178.172 176.117 -0.490 0.000 1.133 246 I CA 2.086 62.990 61.300 -0.662 0.000 1.413 246 I CB -0.730 36.936 38.000 -0.556 0.000 1.073 246 I HN 0.304 nan 8.210 nan 0.000 0.424 247 K N 0.982 121.169 120.400 -0.355 0.000 2.063 247 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 247 K C 1.736 178.182 176.600 -0.256 0.000 1.039 247 K CA 0.288 56.423 56.287 -0.253 0.000 0.957 247 K CB -0.141 32.254 32.500 -0.174 0.000 0.764 247 K HN 0.505 nan 8.250 nan 0.000 0.447 248 Q N 1.079 120.733 119.800 -0.243 0.000 2.577 248 Q HA -0.030 4.310 4.340 -0.000 0.000 0.183 248 Q C 0.992 176.813 176.000 -0.299 0.000 1.167 248 Q CA 0.675 56.353 55.803 -0.208 0.000 1.234 248 Q CB 0.127 28.776 28.738 -0.147 0.000 1.569 248 Q HN 0.332 nan 8.270 nan 0.000 0.656 249 I N -0.151 120.276 120.570 -0.238 0.000 4.907 249 I HA -0.523 3.647 4.170 -0.000 0.000 0.038 249 I C 0.645 176.539 176.117 -0.371 0.000 0.635 249 I CA 1.804 62.938 61.300 -0.277 0.000 0.213 249 I CB -1.544 36.260 38.000 -0.327 0.000 0.323 249 I HN 0.894 nan 8.210 nan 0.000 0.151 250 N N 2.527 120.847 118.700 -0.634 0.000 2.399 250 N HA 0.245 4.985 4.740 -0.000 0.000 0.250 250 N C -0.418 174.772 175.510 -0.533 0.000 1.272 250 N CA -0.313 52.321 53.050 -0.692 0.000 0.928 250 N CB 0.685 38.270 38.487 -1.504 0.000 1.158 250 N HN 0.538 nan 8.380 nan 0.000 0.463 251 L N 0.200 121.202 121.223 -0.367 0.000 2.701 251 L HA 0.327 4.667 4.340 -0.000 0.000 0.237 251 L C -0.505 176.218 176.870 -0.245 0.000 1.204 251 L CA -0.094 54.583 54.840 -0.271 0.000 1.109 251 L CB -0.458 41.497 42.059 -0.174 0.000 1.409 251 L HN 0.597 nan 8.230 nan 0.000 0.428 252 T N 0.398 114.753 114.554 -0.332 0.000 2.889 252 T HA 0.759 5.109 4.350 -0.000 0.000 0.278 252 T C -0.185 174.393 174.700 -0.203 0.000 0.995 252 T CA -0.221 61.743 62.100 -0.226 0.000 0.966 252 T CB 1.707 70.440 68.868 -0.225 0.000 1.237 252 T HN 0.322 nan 8.240 nan 0.000 0.591 253 A N 1.441 124.180 122.820 -0.134 0.000 3.082 253 A HA 0.541 4.861 4.320 -0.000 0.000 0.328 253 A C 0.760 178.294 177.584 -0.084 0.000 1.089 253 A CA -0.635 51.334 52.037 -0.113 0.000 0.802 253 A CB -0.410 18.543 19.000 -0.079 0.000 1.138 253 A HN 0.903 nan 8.150 nan 0.000 0.474 254 R N 0.070 120.516 120.500 -0.091 0.000 4.024 254 R HA -0.275 4.065 4.340 -0.000 0.000 0.372 254 R C 0.623 176.897 176.300 -0.044 0.000 1.192 254 R CA 2.021 58.121 56.100 0.001 0.000 1.183 254 R CB -1.538 28.763 30.300 0.001 0.000 1.672 254 R HN 0.537 nan 8.270 nan 0.000 0.571 255 E N 1.447 121.618 120.200 -0.048 0.000 2.190 255 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 255 E C 1.888 178.498 176.600 0.016 0.000 0.978 255 E CA 0.968 57.353 56.400 -0.024 0.000 0.839 255 E CB -0.055 29.648 29.700 0.004 0.000 0.787 255 E HN 0.513 nan 8.360 nan 0.000 0.473 256 A N 1.722 124.552 122.820 0.016 0.000 2.148 256 A HA -0.176 4.144 4.320 -0.000 0.000 0.222 256 A C 2.189 179.704 177.584 -0.114 0.000 1.161 256 A CA 1.106 53.195 52.037 0.087 0.000 0.662 256 A CB -0.829 18.148 19.000 -0.038 0.000 0.799 256 A HN 0.366 nan 8.150 nan 0.000 0.466 257 I N -0.931 119.434 120.570 -0.342 0.000 2.335 257 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 257 I C 1.929 177.829 176.117 -0.362 0.000 1.129 257 I CA 0.901 61.766 61.300 -0.725 0.000 1.402 257 I CB -0.410 37.339 38.000 -0.417 0.000 1.069 257 I HN 0.246 nan 8.210 nan 0.000 0.424 258 L N -0.290 120.856 121.223 -0.130 0.000 2.187 258 L HA -0.227 4.112 4.340 -0.000 0.000 0.213 258 L C 2.146 178.933 176.870 -0.137 0.000 1.100 258 L CA 1.856 56.650 54.840 -0.077 0.000 0.765 258 L CB -1.278 40.715 42.059 -0.110 0.000 0.904 258 L HN 0.240 nan 8.230 nan 0.000 0.437 259 Y N -2.500 117.697 120.300 -0.171 0.000 2.583 259 Y HA -0.010 4.539 4.550 -0.000 0.000 0.293 259 Y C 0.902 176.357 175.900 -0.742 0.000 1.157 259 Y CA -0.401 57.386 58.100 -0.522 0.000 1.315 259 Y CB -0.380 38.032 38.460 -0.079 0.000 1.021 259 Y HN -0.066 nan 8.280 nan 0.000 0.536 260 F N 0.893 120.595 119.950 -0.413 0.000 2.685 260 F HA 0.085 4.612 4.527 -0.000 0.000 0.349 260 F C -0.141 175.738 175.800 0.131 0.000 1.294 260 F CA -1.139 56.645 58.000 -0.361 0.000 1.201 260 F CB -1.747 36.970 39.000 -0.471 0.000 1.615 260 F HN -0.037 nan 8.300 nan 0.000 0.674 261 F N 2.042 122.309 119.950 0.528 0.000 2.666 261 F HA 0.157 4.684 4.527 -0.000 0.000 0.362 261 F C 0.880 176.957 175.800 0.460 0.000 1.190 261 F CA -0.066 58.194 58.000 0.432 0.000 1.328 261 F CB -0.344 38.895 39.000 0.398 0.000 1.682 261 F HN 0.292 nan 8.300 nan 0.000 0.623 262 H N 0.803 120.188 119.070 0.526 0.000 3.112 262 H HA 0.096 4.652 4.556 -0.000 0.000 0.347 262 H C 0.296 175.642 175.328 0.031 0.000 1.188 262 H CA -0.966 55.177 56.048 0.159 0.000 1.240 262 H CB 1.767 31.440 29.762 -0.148 0.000 1.920 262 H HN 0.232 nan 8.280 nan 0.000 0.535 263 K N 2.287 122.744 120.400 0.095 0.000 2.113 263 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 263 K C 1.032 177.679 176.600 0.077 0.000 1.047 263 K CA 1.536 57.882 56.287 0.099 0.000 0.928 263 K CB 0.210 32.726 32.500 0.026 0.000 0.716 263 K HN 0.446 nan 8.250 nan 0.000 0.446 264 N N 0.517 119.201 118.700 -0.026 0.000 2.069 264 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 264 N C 1.642 177.027 175.510 -0.208 0.000 1.031 264 N CA 1.384 54.217 53.050 -0.361 0.000 0.852 264 N CB -0.562 37.277 38.487 -1.080 0.000 1.018 264 N HN 0.160 nan 8.380 nan 0.000 0.423 265 F N 2.097 122.062 119.950 0.025 0.000 2.236 265 F HA -0.110 4.417 4.527 -0.000 0.000 0.302 265 F C 2.195 178.081 175.800 0.143 0.000 1.073 265 F CA 0.460 58.528 58.000 0.114 0.000 1.336 265 F CB -0.789 38.337 39.000 0.209 0.000 1.040 265 F HN 0.110 nan 8.300 nan 0.000 0.507 266 E N 0.551 120.912 120.200 0.269 0.000 2.002 266 E HA -0.294 4.056 4.350 -0.000 0.000 0.213 266 E C 2.109 178.802 176.600 0.155 0.000 1.024 266 E CA 1.862 58.375 56.400 0.189 0.000 0.876 266 E CB -0.485 29.292 29.700 0.128 0.000 0.799 266 E HN 0.433 nan 8.360 nan 0.000 0.497 267 E N 0.458 120.724 120.200 0.109 0.000 2.172 267 E HA -0.303 4.047 4.350 -0.000 0.000 0.213 267 E C 2.108 178.763 176.600 0.091 0.000 1.051 267 E CA 1.854 58.300 56.400 0.075 0.000 0.860 267 E CB -0.180 29.560 29.700 0.066 0.000 0.755 267 E HN 0.326 nan 8.360 nan 0.000 0.462 268 E N 0.003 120.291 120.200 0.147 0.000 2.051 268 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 268 E C 2.255 178.945 176.600 0.151 0.000 0.991 268 E CA 0.767 57.258 56.400 0.151 0.000 0.799 268 E CB -0.052 29.794 29.700 0.243 0.000 0.748 268 E HN 0.235 nan 8.360 nan 0.000 0.449 269 I N 1.168 121.875 120.570 0.227 0.000 2.099 269 I HA -0.284 3.886 4.170 -0.000 0.000 0.239 269 I C 2.631 178.921 176.117 0.289 0.000 1.066 269 I CA 1.414 62.883 61.300 0.282 0.000 1.324 269 I CB -1.032 37.116 38.000 0.247 0.000 1.037 269 I HN 0.118 nan 8.210 nan 0.000 0.401 270 R N 0.801 121.415 120.500 0.190 0.000 2.170 270 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 270 R C 2.417 178.789 176.300 0.120 0.000 1.145 270 R CA 1.552 57.739 56.100 0.144 0.000 0.984 270 R CB -0.173 30.182 30.300 0.092 0.000 0.869 270 R HN 0.289 nan 8.270 nan 0.000 0.455 271 R N 0.549 121.096 120.500 0.079 0.000 2.080 271 R HA -0.029 4.311 4.340 -0.000 0.000 0.222 271 R C 2.050 178.361 176.300 0.019 0.000 1.107 271 R CA 1.417 57.530 56.100 0.022 0.000 0.980 271 R CB -0.059 30.175 30.300 -0.110 0.000 0.879 271 R HN 0.363 nan 8.270 nan 0.000 0.439 272 M N -1.700 117.875 119.600 -0.041 0.000 2.505 272 M HA 0.243 4.723 4.480 -0.000 0.000 0.230 272 M C -0.530 175.513 176.300 -0.429 0.000 1.153 272 M CA 0.854 56.093 55.300 -0.101 0.000 0.997 272 M CB 0.588 33.031 32.600 -0.261 0.000 1.606 272 M HN -0.033 nan 8.290 nan 0.000 0.481 273 F N 0.266 120.313 119.950 0.162 0.000 2.837 273 F HA 0.363 4.890 4.527 -0.000 0.000 0.328 273 F C 0.292 176.119 175.800 0.045 0.000 1.173 273 F CA -0.966 57.086 58.000 0.086 0.000 1.160 273 F CB 0.439 39.447 39.000 0.013 0.000 1.115 273 F HN 0.151 nan 8.300 nan 0.000 0.512 274 E N 4.373 124.660 120.200 0.146 0.000 2.480 274 E HA 0.070 4.420 4.350 -0.000 0.000 0.258 274 E C -2.305 174.277 176.600 -0.031 0.000 0.984 274 E CA -1.309 55.058 56.400 -0.054 0.000 0.930 274 E CB 0.493 29.927 29.700 -0.443 0.000 0.936 274 E HN -0.004 nan 8.360 nan 0.000 0.466 275 P HA 0.318 nan 4.420 nan 0.000 0.279 275 P C 0.423 177.698 177.300 -0.041 0.000 1.252 275 P CA 0.141 63.234 63.100 -0.012 0.000 0.811 275 P CB 1.616 33.315 31.700 -0.002 0.000 1.035 276 G N 0.313 109.105 108.800 -0.014 0.000 2.436 276 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.204 276 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.204 276 G C 0.045 174.961 174.900 0.025 0.000 1.026 276 G CA -0.400 44.699 45.100 -0.001 0.000 0.658 276 G HN 0.577 nan 8.290 nan 0.000 0.499 277 Q N 1.414 121.231 119.800 0.029 0.000 2.352 277 Q HA 0.530 4.870 4.340 -0.000 0.000 0.260 277 Q C 0.388 176.356 176.000 -0.054 0.000 0.976 277 Q CA 0.251 56.094 55.803 0.068 0.000 0.881 277 Q CB 0.762 29.611 28.738 0.186 0.000 1.235 277 Q HN 0.547 nan 8.270 nan 0.000 0.419 278 E N 1.777 121.960 120.200 -0.028 0.000 2.392 278 E HA 0.016 4.366 4.350 -0.000 0.000 0.307 278 E C 0.281 176.683 176.600 -0.331 0.000 1.505 278 E CA -0.023 56.329 56.400 -0.079 0.000 1.716 278 E CB 0.060 29.804 29.700 0.072 0.000 1.450 278 E HN 0.669 nan 8.360 nan 0.000 0.484 279 T N 0.717 114.923 114.554 -0.580 0.000 2.665 279 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 279 T C 1.941 176.467 174.700 -0.291 0.000 1.035 279 T CA 1.603 63.246 62.100 -0.763 0.000 1.151 279 T CB 0.033 68.587 68.868 -0.522 0.000 0.862 279 T HN 0.429 nan 8.240 nan 0.000 0.438 280 A N 0.978 123.708 122.820 -0.149 0.000 1.930 280 A HA 0.183 4.503 4.320 -0.000 0.000 0.215 280 A C 1.288 178.853 177.584 -0.032 0.000 1.176 280 A CA 0.292 52.296 52.037 -0.056 0.000 0.632 280 A CB -0.542 18.441 19.000 -0.028 0.000 0.819 280 A HN 0.333 nan 8.150 nan 0.000 0.445 281 V N 1.981 121.879 119.914 -0.027 0.000 2.475 281 V HA -0.011 4.109 4.120 -0.000 0.000 0.292 281 V C -1.168 174.925 176.094 -0.001 0.000 1.003 281 V CA -0.191 62.114 62.300 0.008 0.000 1.120 281 V CB 0.462 32.311 31.823 0.043 0.000 0.937 281 V HN 0.338 nan 8.190 nan 0.000 0.476 282 P HA -0.165 nan 4.420 nan 0.000 0.217 282 P C 0.814 177.880 177.300 -0.390 0.000 1.151 282 P CA 1.620 64.593 63.100 -0.211 0.000 0.849 282 P CB 0.057 31.626 31.700 -0.218 0.000 0.787 283 H N -2.628 116.480 119.070 0.063 0.000 2.750 283 H HA 0.228 4.784 4.556 -0.000 0.000 0.252 283 H C 0.718 176.064 175.328 0.030 0.000 1.176 283 H CA -0.127 55.951 56.048 0.051 0.000 0.987 283 H CB 0.184 29.970 29.762 0.039 0.000 1.810 283 H HN 0.142 nan 8.280 nan 0.000 0.630 284 S N -0.634 115.151 115.700 0.141 0.000 2.612 284 S HA -0.025 4.445 4.470 -0.000 0.000 0.253 284 S C 1.291 175.971 174.600 0.135 0.000 1.346 284 S CA -0.211 58.072 58.200 0.138 0.000 0.976 284 S CB 0.394 63.719 63.200 0.209 0.000 0.949 284 S HN 0.221 nan 8.310 nan 0.000 0.584 285 Y N -0.426 120.018 120.300 0.239 0.000 2.242 285 Y HA -0.031 4.519 4.550 -0.000 0.000 0.291 285 Y C 2.089 178.167 175.900 0.296 0.000 1.137 285 Y CA 1.415 59.657 58.100 0.236 0.000 1.181 285 Y CB -0.631 37.950 38.460 0.202 0.000 0.989 285 Y HN 0.762 nan 8.280 nan 0.000 0.527 286 F N 1.542 121.681 119.950 0.316 0.000 2.111 286 F HA -0.325 4.202 4.527 -0.000 0.000 0.300 286 F C 2.015 177.933 175.800 0.196 0.000 1.088 286 F CA 1.871 60.053 58.000 0.303 0.000 1.243 286 F CB -0.524 38.560 39.000 0.140 0.000 0.996 286 F HN 0.110 nan 8.300 nan 0.000 0.483 287 I N -2.727 117.940 120.570 0.162 0.000 3.369 287 I HA -0.143 4.027 4.170 -0.000 0.000 0.288 287 I C 0.729 176.374 176.117 -0.787 0.000 1.321 287 I CA 1.291 62.315 61.300 -0.460 0.000 1.358 287 I CB -0.606 37.123 38.000 -0.453 0.000 1.038 287 I HN 0.301 nan 8.210 nan 0.000 0.516 288 H N -0.541 118.440 119.070 -0.148 0.000 3.883 288 H HA 0.028 4.584 4.556 -0.000 0.000 0.263 288 H C 1.504 176.702 175.328 -0.217 0.000 1.115 288 H CA 0.474 56.406 56.048 -0.192 0.000 1.193 288 H CB -0.373 29.319 29.762 -0.117 0.000 1.447 288 H HN 0.440 nan 8.280 nan 0.000 0.831 289 F N 2.815 122.753 119.950 -0.020 0.000 2.063 289 F HA -0.360 4.167 4.527 -0.000 0.000 0.296 289 F C 2.418 178.205 175.800 -0.022 0.000 1.093 289 F CA 2.208 60.206 58.000 -0.003 0.000 1.229 289 F CB -0.557 38.417 39.000 -0.043 0.000 0.971 289 F HN -0.086 nan 8.300 nan 0.000 0.491 290 R N 1.569 121.226 120.500 -1.405 0.000 2.091 290 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 290 R C 2.330 178.446 176.300 -0.306 0.000 1.136 290 R CA 2.062 57.610 56.100 -0.919 0.000 0.959 290 R CB -1.127 28.533 30.300 -1.067 0.000 0.856 290 R HN 0.654 nan 8.270 nan 0.000 0.437 291 S N -1.039 114.510 115.700 -0.252 0.000 2.489 291 S HA 0.020 4.490 4.470 -0.000 0.000 0.228 291 S C 1.822 176.364 174.600 -0.096 0.000 0.995 291 S CA 0.630 58.752 58.200 -0.130 0.000 0.934 291 S CB -0.130 62.978 63.200 -0.154 0.000 0.771 291 S HN 0.278 nan 8.310 nan 0.000 0.522 292 L N 0.653 121.817 121.223 -0.100 0.000 2.194 292 L HA 0.494 4.834 4.340 -0.000 0.000 0.197 292 L C 1.354 178.294 176.870 0.118 0.000 1.106 292 L CA 0.653 55.413 54.840 -0.135 0.000 0.785 292 L CB -0.498 41.468 42.059 -0.154 0.000 0.960 292 L HN 0.571 nan 8.230 nan 0.000 0.465 293 G N -1.850 107.021 108.800 0.120 0.000 2.316 293 G HA2 0.330 4.290 3.960 -0.000 0.000 0.296 293 G HA3 0.330 4.290 3.960 -0.000 0.000 0.296 293 G C -1.211 173.782 174.900 0.154 0.000 1.399 293 G CA -0.849 44.342 45.100 0.152 0.000 0.833 293 G HN 0.040 nan 8.290 nan 0.000 0.565 294 L N 0.000 121.300 121.223 0.127 0.000 3.634 294 L HA -0.248 4.092 4.340 -0.000 0.000 0.647 294 L C 1.404 178.396 176.870 0.202 0.000 1.199 294 L CA 0.968 55.880 54.840 0.120 0.000 1.027 294 L CB -1.618 40.484 42.059 0.071 0.000 1.511 294 L HN 1.397 nan 8.230 nan 0.000 0.855 295 S N -1.861 113.963 115.700 0.207 0.000 3.640 295 S HA 0.579 5.049 4.470 -0.000 0.000 0.246 295 S C 1.289 176.001 174.600 0.187 0.000 1.133 295 S CA 0.840 59.227 58.200 0.310 0.000 0.882 295 S CB 0.917 64.318 63.200 0.336 0.000 1.015 295 S HN 1.667 nan 8.310 nan 0.000 0.469 296 G N 3.750 112.623 108.800 0.122 0.000 2.602 296 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.310 296 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.310 296 G C -0.709 174.240 174.900 0.081 0.000 1.183 296 G CA 0.601 45.745 45.100 0.073 0.000 0.979 296 G HN 0.777 nan 8.290 nan 0.000 0.545 297 K N 1.055 121.500 120.400 0.074 0.000 2.156 297 K HA 0.602 4.922 4.320 -0.000 0.000 0.271 297 K C 0.174 176.887 176.600 0.189 0.000 0.995 297 K CA -0.098 56.252 56.287 0.104 0.000 0.890 297 K CB 1.571 34.107 32.500 0.059 0.000 1.073 297 K HN 0.718 nan 8.250 nan 0.000 0.454 298 S N 3.339 119.150 115.700 0.184 0.000 2.505 298 S HA 0.158 4.628 4.470 -0.000 0.000 0.276 298 S C -1.551 173.067 174.600 0.030 0.000 1.274 298 S CA -1.079 57.251 58.200 0.217 0.000 1.053 298 S CB 0.356 63.716 63.200 0.267 0.000 0.919 298 S HN 0.361 nan 8.310 nan 0.000 0.490 299 P HA 0.126 nan 4.420 nan 0.000 0.255 299 P C -0.455 176.375 177.300 -0.783 0.000 1.357 299 P CA 0.306 62.844 63.100 -0.937 0.000 0.839 299 P CB -0.446 30.462 31.700 -1.320 0.000 1.356 300 Y N -0.951 119.303 120.300 -0.078 0.000 2.527 300 Y HA 0.117 4.667 4.550 -0.000 0.000 0.247 300 Y C 1.653 177.562 175.900 0.015 0.000 1.138 300 Y CA -0.523 57.573 58.100 -0.006 0.000 1.228 300 Y CB 0.248 38.783 38.460 0.125 0.000 1.252 300 Y HN -0.048 nan 8.280 nan 0.000 0.531 301 S N 0.182 115.938 115.700 0.093 0.000 2.587 301 S HA -0.054 4.416 4.470 -0.000 0.000 0.260 301 S C 1.608 176.186 174.600 -0.036 0.000 1.353 301 S CA 0.072 58.297 58.200 0.042 0.000 0.995 301 S CB 1.114 64.328 63.200 0.023 0.000 0.912 301 S HN 0.382 nan 8.310 nan 0.000 0.568 302 S N 1.250 116.849 115.700 -0.169 0.000 2.474 302 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 302 S C 1.086 175.467 174.600 -0.365 0.000 0.997 302 S CA 1.051 58.951 58.200 -0.500 0.000 0.949 302 S CB -0.811 61.758 63.200 -1.051 0.000 0.766 302 S HN 0.787 nan 8.310 nan 0.000 0.517 303 N N 2.253 120.845 118.700 -0.181 0.000 2.368 303 N HA 0.335 5.075 4.740 -0.000 0.000 0.176 303 N C 1.824 177.320 175.510 -0.022 0.000 1.021 303 N CA 0.935 53.926 53.050 -0.099 0.000 0.888 303 N CB -0.604 37.855 38.487 -0.046 0.000 0.995 303 N HN 0.503 nan 8.380 nan 0.000 0.437 304 A N -0.075 122.737 122.820 -0.013 0.000 2.019 304 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 304 A C 1.346 178.911 177.584 -0.031 0.000 1.164 304 A CA 1.151 53.162 52.037 -0.044 0.000 0.644 304 A CB -0.093 18.774 19.000 -0.221 0.000 0.805 304 A HN 0.184 nan 8.150 nan 0.000 0.449 305 V N -0.718 119.207 119.914 0.018 0.000 2.792 305 V HA 0.393 4.513 4.120 -0.000 0.000 0.360 305 V C 1.364 177.554 176.094 0.160 0.000 1.306 305 V CA 0.335 62.694 62.300 0.100 0.000 1.245 305 V CB -0.137 31.741 31.823 0.091 0.000 1.382 305 V HN 0.463 nan 8.190 nan 0.000 0.636 306 G N 0.455 109.297 108.800 0.071 0.000 2.513 306 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 306 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 306 G C 1.187 176.156 174.900 0.116 0.000 1.160 306 G CA 1.592 46.710 45.100 0.030 0.000 0.767 306 G HN 0.653 nan 8.290 nan 0.000 0.571 307 H N 0.087 119.256 119.070 0.165 0.000 2.253 307 H HA -0.084 4.472 4.556 -0.000 0.000 0.296 307 H C 2.920 178.436 175.328 0.314 0.000 1.074 307 H CA 1.460 57.611 56.048 0.172 0.000 1.263 307 H CB -0.887 28.874 29.762 -0.002 0.000 1.363 307 H HN 0.161 nan 8.280 nan 0.000 0.489 308 V N 1.451 121.650 119.914 0.476 0.000 2.250 308 V HA -0.321 3.799 4.120 -0.000 0.000 0.253 308 V C 2.377 178.542 176.094 0.118 0.000 1.065 308 V CA 2.240 64.650 62.300 0.182 0.000 1.039 308 V CB -0.944 31.017 31.823 0.231 0.000 0.647 308 V HN 0.201 nan 8.190 nan 0.000 0.446 309 F N 1.644 121.647 119.950 0.087 0.000 2.015 309 F HA -0.313 4.214 4.527 -0.000 0.000 0.297 309 F C 2.347 178.202 175.800 0.091 0.000 1.141 309 F CA 2.607 60.657 58.000 0.084 0.000 1.192 309 F CB -0.674 38.420 39.000 0.158 0.000 0.957 309 F HN 0.218 nan 8.300 nan 0.000 0.491 310 N N 0.426 119.366 118.700 0.401 0.000 2.132 310 N HA -0.233 4.507 4.740 -0.000 0.000 0.191 310 N C 1.670 177.364 175.510 0.307 0.000 1.015 310 N CA 1.601 54.900 53.050 0.415 0.000 0.864 310 N CB -0.834 37.933 38.487 0.467 0.000 1.006 310 N HN 0.368 nan 8.380 nan 0.000 0.430 311 L N 0.887 122.206 121.223 0.159 0.000 1.961 311 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 311 L C 1.913 178.640 176.870 -0.239 0.000 1.072 311 L CA 1.342 56.197 54.840 0.024 0.000 0.749 311 L CB -0.857 41.077 42.059 -0.208 0.000 0.889 311 L HN 0.127 nan 8.230 nan 0.000 0.432 312 I N -0.379 119.853 120.570 -0.564 0.000 2.143 312 I HA -0.426 3.744 4.170 -0.000 0.000 0.245 312 I C 2.430 178.092 176.117 -0.759 0.000 1.068 312 I CA 1.757 62.498 61.300 -0.931 0.000 1.326 312 I CB -0.575 36.828 38.000 -0.995 0.000 1.028 312 I HN 0.448 nan 8.210 nan 0.000 0.412 313 H N -0.997 117.681 119.070 -0.653 0.000 2.482 313 H HA 0.006 4.562 4.556 -0.000 0.000 0.286 313 H C 2.199 177.101 175.328 -0.709 0.000 1.017 313 H CA 1.086 56.586 56.048 -0.913 0.000 1.322 313 H CB -0.244 28.513 29.762 -1.676 0.000 1.426 313 H HN 0.350 nan 8.280 nan 0.000 0.546 314 F N 0.386 120.199 119.950 -0.229 0.000 2.234 314 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 314 F C 2.469 178.374 175.800 0.175 0.000 1.087 314 F CA 0.409 58.465 58.000 0.094 0.000 1.340 314 F CB -0.105 39.022 39.000 0.212 0.000 1.031 314 F HN -0.090 nan 8.300 nan 0.000 0.500 315 V N -0.334 119.708 119.914 0.213 0.000 2.427 315 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 315 V C 2.624 178.838 176.094 0.199 0.000 1.051 315 V CA 1.739 64.164 62.300 0.207 0.000 1.048 315 V CB -1.475 30.477 31.823 0.215 0.000 0.666 315 V HN 0.451 nan 8.190 nan 0.000 0.456 316 G N -0.362 108.483 108.800 0.076 0.000 2.511 316 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 316 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 316 G C 1.760 176.713 174.900 0.087 0.000 1.218 316 G CA 1.488 46.619 45.100 0.052 0.000 0.788 316 G HN 0.530 nan 8.290 nan 0.000 0.560 317 C N -0.819 118.529 119.300 0.080 0.000 2.403 317 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 317 C C 2.437 177.530 174.990 0.172 0.000 1.248 317 C CA 0.748 59.846 59.018 0.133 0.000 1.762 317 C CB -1.325 26.567 27.740 0.253 0.000 2.014 317 C HN 0.527 nan 8.230 nan 0.000 0.486 318 Y N 0.550 120.897 120.300 0.079 0.000 2.333 318 Y HA -0.046 4.504 4.550 -0.000 0.000 0.290 318 Y C 2.226 178.103 175.900 -0.038 0.000 1.144 318 Y CA 1.364 59.390 58.100 -0.124 0.000 1.228 318 Y CB -0.179 38.140 38.460 -0.235 0.000 0.985 318 Y HN 0.262 nan 8.280 nan 0.000 0.542 319 M N -0.752 119.003 119.600 0.260 0.000 2.493 319 M HA 0.193 4.673 4.480 -0.000 0.000 0.244 319 M C 1.474 177.902 176.300 0.213 0.000 1.182 319 M CA 0.685 56.193 55.300 0.347 0.000 0.981 319 M CB 0.245 33.047 32.600 0.337 0.000 1.551 319 M HN 0.440 nan 8.290 nan 0.000 0.476 320 G N -0.120 108.742 108.800 0.103 0.000 2.220 320 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.269 320 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.269 320 G C 0.230 175.150 174.900 0.034 0.000 0.977 320 G CA -0.094 45.044 45.100 0.063 0.000 0.634 320 G HN 0.480 nan 8.290 nan 0.000 0.539 321 Q N 0.293 120.117 119.800 0.040 0.000 2.320 321 Q HA 0.184 4.524 4.340 -0.000 0.000 0.311 321 Q C 1.791 177.775 176.000 -0.026 0.000 1.083 321 Q CA 0.715 56.525 55.803 0.012 0.000 1.001 321 Q CB 1.144 29.892 28.738 0.017 0.000 1.074 321 Q HN 0.319 nan 8.270 nan 0.000 0.379 322 V N 3.926 123.830 119.914 -0.016 0.000 2.548 322 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 322 V C 2.400 178.472 176.094 -0.036 0.000 1.055 322 V CA 1.453 63.736 62.300 -0.029 0.000 1.065 322 V CB -0.474 31.377 31.823 0.047 0.000 0.681 322 V HN 0.706 nan 8.190 nan 0.000 0.462 323 R N 1.761 122.248 120.500 -0.023 0.000 2.103 323 R HA -0.216 4.124 4.340 -0.000 0.000 0.234 323 R C 2.536 178.774 176.300 -0.103 0.000 1.132 323 R CA 2.775 58.855 56.100 -0.034 0.000 0.925 323 R CB -0.986 29.309 30.300 -0.008 0.000 0.842 323 R HN 0.639 nan 8.270 nan 0.000 0.430 324 S N 0.640 116.264 115.700 -0.126 0.000 2.423 324 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 324 S C 2.113 176.544 174.600 -0.282 0.000 1.014 324 S CA 0.838 58.852 58.200 -0.310 0.000 0.965 324 S CB -0.431 62.749 63.200 -0.032 0.000 0.785 324 S HN 0.323 nan 8.310 nan 0.000 0.495 325 L N 3.115 124.230 121.223 -0.180 0.000 2.187 325 L HA -0.024 4.316 4.340 -0.000 0.000 0.213 325 L C 0.606 177.418 176.870 -0.096 0.000 1.100 325 L CA 1.653 56.376 54.840 -0.194 0.000 0.765 325 L CB -0.868 40.960 42.059 -0.385 0.000 0.904 325 L HN 0.720 nan 8.230 nan 0.000 0.437 326 N N -1.449 117.229 118.700 -0.036 0.000 2.599 326 N HA 0.405 5.145 4.740 -0.000 0.000 0.309 326 N C -0.449 175.092 175.510 0.051 0.000 1.743 326 N CA 0.213 53.308 53.050 0.076 0.000 0.918 326 N CB 0.071 38.667 38.487 0.183 0.000 1.339 326 N HN 0.121 nan 8.380 nan 0.000 0.493 327 A N 0.234 123.082 122.820 0.047 0.000 2.282 327 A HA 0.703 5.023 4.320 -0.000 0.000 0.319 327 A C 0.463 178.180 177.584 0.223 0.000 1.121 327 A CA -0.472 51.608 52.037 0.070 0.000 0.836 327 A CB 0.260 19.158 19.000 -0.170 0.000 1.146 327 A HN 0.441 nan 8.150 nan 0.000 0.494 328 T N -0.778 113.862 114.554 0.143 0.000 2.869 328 T HA 0.434 4.784 4.350 -0.000 0.000 0.295 328 T C -0.016 174.649 174.700 -0.057 0.000 0.987 328 T CA -0.462 61.642 62.100 0.007 0.000 1.109 328 T CB 0.929 69.787 68.868 -0.017 0.000 0.932 328 T HN 1.208 nan 8.240 nan 0.000 0.518 329 V N 5.237 124.886 119.914 -0.442 0.000 2.498 329 V HA 0.326 4.446 4.120 -0.000 0.000 0.279 329 V C 0.076 175.985 176.094 -0.309 0.000 1.048 329 V CA -1.188 60.676 62.300 -0.728 0.000 0.967 329 V CB 0.104 31.163 31.823 -1.273 0.000 0.988 329 V HN 0.822 nan 8.190 nan 0.000 0.473 330 I N 7.846 128.321 120.570 -0.157 0.000 2.453 330 I HA 0.126 4.296 4.170 -0.000 0.000 0.300 330 I C 1.620 177.651 176.117 -0.143 0.000 1.159 330 I CA 0.636 61.859 61.300 -0.129 0.000 1.379 330 I CB -0.402 37.538 38.000 -0.099 0.000 1.460 330 I HN 0.820 nan 8.210 nan 0.000 0.601 331 A N 5.521 128.263 122.820 -0.130 0.000 2.076 331 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 331 A C 2.352 179.905 177.584 -0.051 0.000 1.160 331 A CA 1.795 53.780 52.037 -0.086 0.000 0.653 331 A CB -0.027 18.947 19.000 -0.044 0.000 0.801 331 A HN 0.722 nan 8.150 nan 0.000 0.455 332 A N -0.987 121.791 122.820 -0.070 0.000 1.854 332 A HA -0.055 4.264 4.320 -0.000 0.000 0.214 332 A C 1.447 178.974 177.584 -0.095 0.000 1.192 332 A CA 1.158 53.160 52.037 -0.059 0.000 0.611 332 A CB -1.040 17.925 19.000 -0.059 0.000 0.832 332 A HN 0.563 nan 8.150 nan 0.000 0.442 333 C N 1.593 120.763 119.300 -0.217 0.000 2.773 333 C HA 0.493 4.953 4.460 -0.000 0.000 0.442 333 C C 1.318 176.175 174.990 -0.222 0.000 1.028 333 C CA -0.734 57.972 59.018 -0.520 0.000 1.164 333 C CB -2.606 24.574 27.740 -0.933 0.000 1.593 333 C HN 0.756 nan 8.230 nan 0.000 0.557 334 A N 4.141 126.960 122.820 -0.001 0.000 1.594 334 A HA -0.156 4.164 4.320 -0.000 0.000 0.309 334 A C -1.016 176.605 177.584 0.062 0.000 1.079 334 A CA 0.317 52.405 52.037 0.086 0.000 1.316 334 A CB -0.385 18.688 19.000 0.120 0.000 0.863 334 A HN 0.631 nan 8.150 nan 0.000 0.223 335 P HA -0.120 nan 4.420 nan 0.000 0.215 335 P C 1.463 178.687 177.300 -0.127 0.000 1.157 335 P CA 1.258 64.310 63.100 -0.081 0.000 0.856 335 P CB -0.098 31.347 31.700 -0.425 0.000 0.786 336 H N -0.063 119.045 119.070 0.063 0.000 2.325 336 H HA -0.208 4.348 4.556 -0.000 0.000 0.293 336 H C 1.958 177.304 175.328 0.029 0.000 1.106 336 H CA 1.942 58.063 56.048 0.121 0.000 1.247 336 H CB -0.414 29.427 29.762 0.131 0.000 1.359 336 H HN 0.295 nan 8.280 nan 0.000 0.488 337 E N -0.324 119.964 120.200 0.146 0.000 2.112 337 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 337 E C 2.248 178.872 176.600 0.040 0.000 0.979 337 E CA 0.279 56.737 56.400 0.096 0.000 0.814 337 E CB 0.240 29.984 29.700 0.073 0.000 0.762 337 E HN 0.213 nan 8.360 nan 0.000 0.460 338 M N 0.527 120.124 119.600 -0.004 0.000 2.175 338 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 338 M C 2.572 178.784 176.300 -0.147 0.000 1.063 338 M CA 1.472 56.789 55.300 0.028 0.000 1.119 338 M CB -1.125 31.582 32.600 0.178 0.000 1.377 338 M HN 0.133 nan 8.290 nan 0.000 0.415 339 S N 0.072 115.410 115.700 -0.603 0.000 2.419 339 S HA -0.056 4.414 4.470 -0.000 0.000 0.233 339 S C 1.956 176.421 174.600 -0.226 0.000 1.016 339 S CA 1.086 58.678 58.200 -1.013 0.000 0.974 339 S CB -0.947 61.478 63.200 -1.292 0.000 0.786 339 S HN 0.250 nan 8.310 nan 0.000 0.492 340 V N 1.726 121.613 119.914 -0.046 0.000 2.270 340 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 340 V C 2.501 178.674 176.094 0.131 0.000 1.043 340 V CA 1.681 64.032 62.300 0.085 0.000 1.014 340 V CB -0.938 30.976 31.823 0.151 0.000 0.645 340 V HN 0.498 nan 8.190 nan 0.000 0.447 341 L N 1.589 122.915 121.223 0.172 0.000 2.042 341 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 341 L C 2.332 179.303 176.870 0.168 0.000 1.076 341 L CA 2.433 57.416 54.840 0.238 0.000 0.749 341 L CB -1.516 40.701 42.059 0.263 0.000 0.893 341 L HN 0.296 nan 8.230 nan 0.000 0.432 342 G N -0.822 108.055 108.800 0.128 0.000 2.529 342 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 342 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 342 G C 1.562 176.464 174.900 0.003 0.000 1.177 342 G CA 0.903 46.101 45.100 0.164 0.000 0.773 342 G HN 0.630 nan 8.290 nan 0.000 0.573 343 G N -0.185 108.568 108.800 -0.079 0.000 2.476 343 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 343 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 343 G C 1.652 176.021 174.900 -0.885 0.000 1.164 343 G CA 1.188 45.909 45.100 -0.632 0.000 0.768 343 G HN 0.494 nan 8.290 nan 0.000 0.560 344 Y N -0.253 119.741 120.300 -0.511 0.000 2.133 344 Y HA -0.040 4.510 4.550 -0.000 0.000 0.287 344 Y C 2.817 178.659 175.900 -0.097 0.000 1.134 344 Y CA 0.596 58.560 58.100 -0.226 0.000 1.133 344 Y CB -0.314 38.123 38.460 -0.040 0.000 0.987 344 Y HN 0.049 nan 8.280 nan 0.000 0.502 345 L N -0.183 121.119 121.223 0.132 0.000 2.042 345 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 345 L C 2.580 179.497 176.870 0.078 0.000 1.076 345 L CA 1.984 56.913 54.840 0.148 0.000 0.749 345 L CB -1.757 40.462 42.059 0.267 0.000 0.893 345 L HN 0.320 nan 8.230 nan 0.000 0.432 346 G N -0.975 107.749 108.800 -0.128 0.000 2.586 346 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.218 346 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.218 346 G C 1.512 176.255 174.900 -0.263 0.000 1.216 346 G CA 0.941 45.844 45.100 -0.328 0.000 0.786 346 G HN 0.492 nan 8.290 nan 0.000 0.583 347 E N 0.204 120.085 120.200 -0.532 0.000 2.114 347 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 347 E C 2.312 178.962 176.600 0.083 0.000 1.008 347 E CA 1.733 58.122 56.400 -0.018 0.000 0.810 347 E CB -0.191 29.537 29.700 0.046 0.000 0.739 347 E HN 0.468 nan 8.360 nan 0.000 0.456 348 E N -0.317 119.864 120.200 -0.032 0.000 2.153 348 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 348 E C 1.483 177.921 176.600 -0.270 0.000 0.988 348 E CA 1.417 57.712 56.400 -0.175 0.000 0.811 348 E CB -0.324 29.175 29.700 -0.335 0.000 0.746 348 E HN 0.426 nan 8.360 nan 0.000 0.466 349 F N -1.129 118.856 119.950 0.059 0.000 2.656 349 F HA 0.192 4.719 4.527 -0.000 0.000 0.291 349 F C 0.610 176.468 175.800 0.097 0.000 1.122 349 F CA -0.426 57.587 58.000 0.021 0.000 1.427 349 F CB 0.193 39.169 39.000 -0.040 0.000 1.125 349 F HN -0.083 nan 8.300 nan 0.000 0.583 350 F N 1.073 121.149 119.950 0.210 0.000 2.467 350 F HA 0.431 4.958 4.527 -0.000 0.000 0.362 350 F C 1.056 176.928 175.800 0.119 0.000 1.090 350 F CA -0.114 57.995 58.000 0.181 0.000 1.202 350 F CB 0.522 39.683 39.000 0.267 0.000 1.113 350 F HN 0.134 nan 8.300 nan 0.000 0.541 351 G N 4.382 112.866 108.800 -0.525 0.000 2.273 351 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.280 351 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.280 351 G C -0.272 174.593 174.900 -0.059 0.000 1.047 351 G CA 0.534 45.413 45.100 -0.369 0.000 0.869 351 G HN 0.909 nan 8.290 nan 0.000 0.502 352 K N -0.821 119.569 120.400 -0.016 0.000 2.557 352 K HA 0.646 4.966 4.320 -0.000 0.000 0.261 352 K C 0.037 176.602 176.600 -0.058 0.000 0.932 352 K CA -0.213 56.082 56.287 0.013 0.000 0.829 352 K CB 1.299 33.813 32.500 0.022 0.000 1.358 352 K HN 0.790 nan 8.250 nan 0.000 0.430 353 G N 0.228 108.902 108.800 -0.211 0.000 2.725 353 G HA2 0.477 4.437 3.960 -0.000 0.000 0.288 353 G HA3 0.477 4.437 3.960 -0.000 0.000 0.288 353 G C -1.222 173.168 174.900 -0.850 0.000 1.399 353 G CA -0.772 43.965 45.100 -0.604 0.000 0.859 353 G HN 0.476 nan 8.290 nan 0.000 0.479 354 T N -0.748 113.342 114.554 -0.773 0.000 2.929 354 T HA 0.651 5.001 4.350 -0.000 0.000 0.331 354 T C -0.705 173.696 174.700 -0.499 0.000 1.120 354 T CA -0.485 61.328 62.100 -0.477 0.000 0.973 354 T CB -0.225 68.523 68.868 -0.200 0.000 1.036 354 T HN 0.231 nan 8.240 nan 0.000 0.502 355 F N 1.738 121.708 119.950 0.032 0.000 2.470 355 F HA 0.681 5.208 4.527 -0.000 0.000 0.329 355 F C 0.741 176.574 175.800 0.054 0.000 1.072 355 F CA -0.982 57.036 58.000 0.030 0.000 0.989 355 F CB 1.635 40.649 39.000 0.022 0.000 1.193 355 F HN 0.658 nan 8.300 nan 0.000 0.481 356 E N 0.322 120.676 120.200 0.255 0.000 2.390 356 E HA 0.439 4.789 4.350 -0.000 0.000 0.280 356 E C -1.481 175.152 176.600 0.054 0.000 0.992 356 E CA -1.344 55.176 56.400 0.200 0.000 0.790 356 E CB 1.442 31.263 29.700 0.201 0.000 1.248 356 E HN 0.488 nan 8.360 nan 0.000 0.447 357 R N 0.850 121.305 120.500 -0.075 0.000 2.590 357 R HA 0.262 4.602 4.340 -0.000 0.000 0.274 357 R C 0.527 176.525 176.300 -0.502 0.000 1.061 357 R CA -0.093 55.749 56.100 -0.431 0.000 1.081 357 R CB 0.558 30.415 30.300 -0.738 0.000 0.984 357 R HN 0.515 nan 8.270 nan 0.000 0.448 358 R N 1.485 121.649 120.500 -0.560 0.000 2.637 358 R HA 0.174 4.514 4.340 -0.000 0.000 0.262 358 R C -0.602 175.171 176.300 -0.879 0.000 0.959 358 R CA 0.304 56.048 56.100 -0.592 0.000 1.061 358 R CB 0.756 30.721 30.300 -0.558 0.000 1.610 358 R HN 0.385 nan 8.270 nan 0.000 0.548 359 F N 0.229 119.769 119.950 -0.684 0.000 2.520 359 F HA 0.544 5.071 4.527 -0.000 0.000 0.322 359 F C -0.184 175.129 175.800 -0.812 0.000 1.103 359 F CA -0.852 56.847 58.000 -0.503 0.000 0.926 359 F CB 1.472 40.301 39.000 -0.285 0.000 1.154 359 F HN -0.282 nan 8.300 nan 0.000 0.453 360 F N 0.324 120.333 119.950 0.100 0.000 2.675 360 F HA 0.540 5.067 4.527 -0.000 0.000 0.324 360 F C 1.020 176.847 175.800 0.045 0.000 1.106 360 F CA -1.132 56.892 58.000 0.040 0.000 0.970 360 F CB 1.511 40.507 39.000 -0.007 0.000 1.385 360 F HN 0.259 nan 8.300 nan 0.000 0.489 361 R N -0.032 120.613 120.500 0.242 0.000 2.093 361 R HA 0.062 4.402 4.340 -0.000 0.000 0.224 361 R C -0.604 175.763 176.300 0.112 0.000 1.101 361 R CA 1.327 57.507 56.100 0.133 0.000 0.979 361 R CB -0.156 30.201 30.300 0.096 0.000 0.877 361 R HN 0.748 nan 8.270 nan 0.000 0.441 362 D N -1.016 119.451 120.400 0.113 0.000 2.609 362 D HA -0.035 4.605 4.640 -0.000 0.000 0.239 362 D C 0.043 176.347 176.300 0.007 0.000 1.229 362 D CA -0.478 53.555 54.000 0.055 0.000 0.808 362 D CB 1.113 41.931 40.800 0.031 0.000 1.448 362 D HN 0.073 nan 8.370 nan 0.000 0.433 363 E N 1.054 121.246 120.200 -0.014 0.000 2.110 363 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 363 E C 1.208 177.751 176.600 -0.095 0.000 0.988 363 E CA 0.756 57.119 56.400 -0.062 0.000 0.804 363 E CB -0.141 29.537 29.700 -0.036 0.000 0.745 363 E HN 0.358 nan 8.360 nan 0.000 0.458 364 K N 0.821 121.186 120.400 -0.059 0.000 2.103 364 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 364 K C 2.211 178.758 176.600 -0.088 0.000 1.048 364 K CA 1.607 57.859 56.287 -0.059 0.000 0.930 364 K CB -0.050 32.432 32.500 -0.029 0.000 0.716 364 K HN 0.233 nan 8.250 nan 0.000 0.444 365 E N 0.912 121.055 120.200 -0.095 0.000 2.107 365 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 365 E C 1.994 178.363 176.600 -0.385 0.000 0.982 365 E CA 0.437 56.767 56.400 -0.116 0.000 0.809 365 E CB 0.089 29.794 29.700 0.009 0.000 0.756 365 E HN 0.263 nan 8.360 nan 0.000 0.459 366 L N 0.695 121.564 121.223 -0.589 0.000 2.093 366 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 366 L C 2.234 178.810 176.870 -0.490 0.000 1.085 366 L CA 1.072 55.282 54.840 -1.050 0.000 0.755 366 L CB -0.078 41.600 42.059 -0.634 0.000 0.904 366 L HN 0.158 nan 8.230 nan 0.000 0.435 367 Q N 0.069 119.717 119.800 -0.253 0.000 2.224 367 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 367 Q C 1.902 177.849 176.000 -0.088 0.000 0.970 367 Q CA 1.380 57.106 55.803 -0.128 0.000 0.865 367 Q CB -0.075 28.611 28.738 -0.086 0.000 0.922 367 Q HN 0.682 nan 8.270 nan 0.000 0.445 368 E N -0.344 119.800 120.200 -0.094 0.000 2.150 368 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 368 E C 1.627 178.229 176.600 0.004 0.000 0.985 368 E CA 0.537 56.914 56.400 -0.037 0.000 0.814 368 E CB -0.122 29.567 29.700 -0.018 0.000 0.752 368 E HN 0.317 nan 8.360 nan 0.000 0.466 369 Y N 2.081 122.301 120.300 -0.134 0.000 2.333 369 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 369 Y C 0.382 176.268 175.900 -0.024 0.000 1.144 369 Y CA 0.985 59.059 58.100 -0.044 0.000 1.228 369 Y CB 0.215 38.663 38.460 -0.020 0.000 0.985 369 Y HN -0.112 nan 8.280 nan 0.000 0.542 370 E N 1.298 121.499 120.200 0.001 0.000 1.791 370 E HA 0.415 4.765 4.350 -0.000 0.000 0.263 370 E C -0.354 176.199 176.600 -0.078 0.000 1.213 370 E CA 0.103 56.475 56.400 -0.045 0.000 0.991 370 E CB -0.078 29.616 29.700 -0.011 0.000 1.068 370 E HN 0.392 nan 8.360 nan 0.000 0.417 399 T N -0.030 114.540 114.554 0.027 0.000 2.982 399 T HA 0.430 4.780 4.350 -0.000 0.000 0.321 399 T C -1.961 172.758 174.700 0.032 0.000 1.229 399 T CA -0.659 61.457 62.100 0.027 0.000 1.044 399 T CB 1.504 70.389 68.868 0.027 0.000 1.184 399 T HN 0.149 nan 8.240 nan 0.000 0.477 400 R N 2.600 123.120 120.500 0.033 0.000 2.387 400 R HA 0.765 5.105 4.340 -0.000 0.000 0.314 400 R C -1.263 175.104 176.300 0.111 0.000 0.958 400 R CA -0.307 55.826 56.100 0.054 0.000 0.846 400 R CB 0.761 31.067 30.300 0.011 0.000 1.147 400 R HN 0.814 nan 8.270 nan 0.000 0.447 401 S N 3.120 118.920 115.700 0.166 0.000 2.608 401 S HA 0.215 4.685 4.470 -0.000 0.000 0.285 401 S C -2.691 171.913 174.600 0.007 0.000 1.108 401 S CA -1.084 57.183 58.200 0.112 0.000 0.858 401 S CB 1.750 64.977 63.200 0.044 0.000 1.077 401 S HN 0.397 nan 8.310 nan 0.000 0.450 402 P HA -0.129 nan 4.420 nan 0.000 0.215 402 P C 1.125 178.429 177.300 0.007 0.000 1.157 402 P CA 1.760 64.630 63.100 -0.383 0.000 0.874 402 P CB -0.020 31.457 31.700 -0.372 0.000 0.790 403 E N -0.235 119.939 120.200 -0.043 0.000 2.070 403 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 403 E C 2.167 178.784 176.600 0.028 0.000 1.004 403 E CA 1.846 58.228 56.400 -0.029 0.000 0.805 403 E CB -1.306 28.373 29.700 -0.035 0.000 0.744 403 E HN 0.189 nan 8.360 nan 0.000 0.451 404 A N 0.379 123.225 122.820 0.042 0.000 1.930 404 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 404 A C 2.481 180.112 177.584 0.077 0.000 1.175 404 A CA 1.240 53.309 52.037 0.054 0.000 0.627 404 A CB -0.560 18.473 19.000 0.055 0.000 0.815 404 A HN 0.150 nan 8.150 nan 0.000 0.443 405 V N -1.432 118.568 119.914 0.143 0.000 2.323 405 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 405 V C 2.309 178.464 176.094 0.101 0.000 1.041 405 V CA 1.969 64.390 62.300 0.202 0.000 1.025 405 V CB -1.004 31.059 31.823 0.400 0.000 0.656 405 V HN 0.711 nan 8.190 nan 0.000 0.451 406 Y N 2.249 122.467 120.300 -0.137 0.000 2.081 406 Y HA -0.344 4.206 4.550 -0.000 0.000 0.280 406 Y C 2.859 178.569 175.900 -0.316 0.000 1.163 406 Y CA 2.598 60.385 58.100 -0.523 0.000 1.135 406 Y CB -0.724 37.181 38.460 -0.925 0.000 0.970 406 Y HN 0.437 nan 8.280 nan 0.000 0.498 407 T N -1.373 113.113 114.554 -0.113 0.000 2.881 407 T HA -0.209 4.141 4.350 -0.000 0.000 0.270 407 T C 1.980 176.571 174.700 -0.181 0.000 1.068 407 T CA 1.471 63.480 62.100 -0.151 0.000 1.131 407 T CB -0.474 68.383 68.868 -0.018 0.000 0.871 407 T HN 0.407 nan 8.240 nan 0.000 0.479 408 R N 0.474 120.892 120.500 -0.136 0.000 2.090 408 R HA 0.164 4.504 4.340 -0.000 0.000 0.228 408 R C 2.418 178.586 176.300 -0.220 0.000 1.110 408 R CA 0.936 56.984 56.100 -0.088 0.000 0.973 408 R CB -0.347 29.968 30.300 0.025 0.000 0.869 408 R HN 0.439 nan 8.270 nan 0.000 0.440 409 I N 0.470 120.773 120.570 -0.446 0.000 2.252 409 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 409 I C 2.187 178.016 176.117 -0.481 0.000 1.102 409 I CA 0.968 61.839 61.300 -0.716 0.000 1.385 409 I CB -0.074 37.482 38.000 -0.741 0.000 1.064 409 I HN 0.229 nan 8.210 nan 0.000 0.414 410 M N -0.455 118.841 119.600 -0.506 0.000 2.086 410 M HA -0.232 4.248 4.480 -0.000 0.000 0.261 410 M C 2.459 178.642 176.300 -0.195 0.000 1.067 410 M CA 1.948 57.023 55.300 -0.375 0.000 1.116 410 M CB -0.989 31.360 32.600 -0.417 0.000 1.348 410 M HN 0.258 nan 8.290 nan 0.000 0.407 411 M N -0.028 119.481 119.600 -0.150 0.000 2.144 411 M HA -0.245 4.235 4.480 -0.000 0.000 0.260 411 M C 0.981 177.262 176.300 -0.031 0.000 1.067 411 M CA 1.669 56.927 55.300 -0.069 0.000 1.095 411 M CB -0.615 31.960 32.600 -0.041 0.000 1.365 411 M HN 0.320 nan 8.290 nan 0.000 0.406 412 N N -0.648 118.039 118.700 -0.022 0.000 2.383 412 N HA 0.136 4.876 4.740 -0.000 0.000 0.192 412 N C 0.669 176.201 175.510 0.036 0.000 1.141 412 N CA 0.683 53.763 53.050 0.049 0.000 0.851 412 N CB 0.446 39.035 38.487 0.170 0.000 0.976 412 N HN 0.468 nan 8.380 nan 0.000 0.465 413 G N -0.143 108.643 108.800 -0.023 0.000 2.143 413 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 413 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 413 G C 0.768 175.663 174.900 -0.009 0.000 0.991 413 G CA 0.216 45.305 45.100 -0.018 0.000 0.689 413 G HN 0.694 nan 8.290 nan 0.000 0.522 414 G N -1.118 107.662 108.800 -0.034 0.000 2.198 414 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.257 414 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.257 414 G C 0.107 175.076 174.900 0.115 0.000 1.042 414 G CA 1.276 46.373 45.100 -0.005 0.000 0.791 414 G HN 1.625 nan 8.290 nan 0.000 0.502 415 R N -0.567 120.039 120.500 0.176 0.000 2.621 415 R HA 0.675 5.015 4.340 -0.000 0.000 0.292 415 R C 0.165 176.642 176.300 0.296 0.000 0.969 415 R CA -1.148 55.075 56.100 0.205 0.000 0.887 415 R CB 0.639 31.023 30.300 0.140 0.000 1.180 415 R HN 0.051 nan 8.270 nan 0.000 0.450 416 L N 3.776 125.135 121.223 0.226 0.000 2.540 416 L HA 0.120 4.460 4.340 -0.000 0.000 0.276 416 L C 0.555 177.555 176.870 0.216 0.000 1.212 416 L CA 0.781 55.724 54.840 0.171 0.000 0.893 416 L CB 0.112 42.218 42.059 0.078 0.000 1.138 416 L HN 0.555 nan 8.230 nan 0.000 0.491 417 K N 2.860 123.439 120.400 0.297 0.000 2.276 417 K HA 0.113 4.433 4.320 -0.000 0.000 0.259 417 K C 1.111 177.712 176.600 0.002 0.000 1.001 417 K CA -0.331 55.991 56.287 0.058 0.000 0.927 417 K CB 0.495 32.887 32.500 -0.181 0.000 0.969 417 K HN 0.421 nan 8.250 nan 0.000 0.490 418 R N 0.512 121.002 120.500 -0.017 0.000 2.193 418 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 418 R C 1.942 178.207 176.300 -0.060 0.000 1.110 418 R CA 1.247 57.337 56.100 -0.016 0.000 0.988 418 R CB -0.048 30.247 30.300 -0.007 0.000 0.871 418 R HN 0.534 nan 8.270 nan 0.000 0.458 419 S N -0.263 115.352 115.700 -0.141 0.000 2.355 419 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 419 S C 1.553 176.050 174.600 -0.172 0.000 1.031 419 S CA 0.795 58.883 58.200 -0.188 0.000 0.993 419 S CB -0.286 62.751 63.200 -0.271 0.000 0.859 419 S HN 0.416 nan 8.310 nan 0.000 0.453 420 H N 1.395 120.414 119.070 -0.085 0.000 2.319 420 H HA -0.019 4.537 4.556 -0.000 0.000 0.297 420 H C 2.202 177.494 175.328 -0.060 0.000 1.097 420 H CA 1.449 57.465 56.048 -0.054 0.000 1.285 420 H CB -0.624 29.041 29.762 -0.162 0.000 1.368 420 H HN 0.359 nan 8.280 nan 0.000 0.495 421 I N 0.560 121.163 120.570 0.055 0.000 2.142 421 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 421 I C 2.836 178.953 176.117 -0.001 0.000 1.078 421 I CA 0.950 62.239 61.300 -0.018 0.000 1.343 421 I CB -0.262 37.715 38.000 -0.038 0.000 1.046 421 I HN 0.104 nan 8.210 nan 0.000 0.405 422 R N 0.326 120.811 120.500 -0.026 0.000 2.113 422 R HA -0.286 4.054 4.340 -0.000 0.000 0.244 422 R C 2.442 178.693 176.300 -0.083 0.000 1.142 422 R CA 2.041 58.117 56.100 -0.041 0.000 0.953 422 R CB -0.488 29.779 30.300 -0.056 0.000 0.860 422 R HN 0.210 nan 8.270 nan 0.000 0.438 423 R N 0.281 120.672 120.500 -0.182 0.000 2.088 423 R HA -0.192 4.148 4.340 -0.000 0.000 0.232 423 R C 2.007 178.148 176.300 -0.264 0.000 1.136 423 R CA 1.848 57.724 56.100 -0.373 0.000 0.926 423 R CB -1.115 28.721 30.300 -0.773 0.000 0.837 423 R HN 0.210 nan 8.270 nan 0.000 0.429 424 Y N -0.026 120.171 120.300 -0.171 0.000 2.139 424 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 424 Y C 2.334 178.248 175.900 0.023 0.000 1.179 424 Y CA 1.747 59.824 58.100 -0.038 0.000 1.161 424 Y CB -0.623 37.827 38.460 -0.017 0.000 0.970 424 Y HN -0.056 nan 8.280 nan 0.000 0.511 425 V N -1.707 118.315 119.914 0.179 0.000 2.270 425 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 425 V C 2.478 178.625 176.094 0.087 0.000 1.043 425 V CA 1.854 64.241 62.300 0.145 0.000 1.014 425 V CB -1.132 30.759 31.823 0.113 0.000 0.645 425 V HN 0.356 nan 8.190 nan 0.000 0.447 426 S N -0.157 115.560 115.700 0.028 0.000 2.368 426 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 426 S C 2.009 176.621 174.600 0.021 0.000 1.044 426 S CA 2.144 60.347 58.200 0.005 0.000 1.062 426 S CB -0.345 62.827 63.200 -0.048 0.000 0.931 426 S HN 0.315 nan 8.310 nan 0.000 0.440 427 V N 1.708 121.622 119.914 -0.001 0.000 2.332 427 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 427 V C 2.716 178.860 176.094 0.083 0.000 1.055 427 V CA 2.158 64.470 62.300 0.021 0.000 1.038 427 V CB -0.965 30.851 31.823 -0.012 0.000 0.651 427 V HN 0.784 nan 8.190 nan 0.000 0.450 428 S N 0.519 116.295 115.700 0.127 0.000 2.388 428 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 428 S C 2.218 176.911 174.600 0.154 0.000 1.034 428 S CA 1.222 59.517 58.200 0.158 0.000 0.963 428 S CB -0.580 62.737 63.200 0.195 0.000 0.827 428 S HN 0.702 nan 8.310 nan 0.000 0.481 429 S N 4.086 119.858 115.700 0.120 0.000 2.372 429 S HA -0.226 4.244 4.470 -0.000 0.000 0.227 429 S C 1.318 175.973 174.600 0.091 0.000 1.044 429 S CA 1.527 59.784 58.200 0.095 0.000 1.050 429 S CB -1.263 61.980 63.200 0.072 0.000 0.901 429 S HN 0.835 nan 8.310 nan 0.000 0.447 430 N N 1.221 119.979 118.700 0.096 0.000 2.451 430 N HA 0.124 4.864 4.740 -0.000 0.000 0.264 430 N C -0.312 175.275 175.510 0.128 0.000 1.167 430 N CA -0.434 52.667 53.050 0.085 0.000 0.898 430 N CB -0.550 37.973 38.487 0.060 0.000 1.176 430 N HN 0.709 nan 8.380 nan 0.000 0.507 431 H N -0.010 119.085 119.070 0.042 0.000 2.637 431 H HA 0.227 4.783 4.556 -0.000 0.000 0.363 431 H C -1.036 174.316 175.328 0.040 0.000 1.131 431 H CA -0.682 55.391 56.048 0.042 0.000 1.183 431 H CB 1.859 31.653 29.762 0.053 0.000 1.637 431 H HN 0.125 nan 8.280 nan 0.000 0.531 432 Q N 3.273 122.779 119.800 -0.490 0.000 2.465 432 Q HA 0.255 4.595 4.340 -0.000 0.000 0.237 432 Q C -0.685 175.241 176.000 -0.123 0.000 1.288 432 Q CA -0.226 55.413 55.803 -0.273 0.000 0.888 432 Q CB -0.577 27.982 28.738 -0.299 0.000 1.570 432 Q HN 0.584 nan 8.270 nan 0.000 0.532 433 A N 4.958 127.809 122.820 0.051 0.000 2.545 433 A HA 0.116 4.436 4.320 -0.000 0.000 0.253 433 A C -0.137 177.492 177.584 0.076 0.000 1.074 433 A CA 0.035 52.151 52.037 0.133 0.000 0.760 433 A CB 0.162 19.231 19.000 0.116 0.000 1.005 433 A HN 0.793 nan 8.150 nan 0.000 0.506 434 R N 3.446 124.004 120.500 0.097 0.000 2.500 434 R HA 0.277 4.617 4.340 -0.000 0.000 0.275 434 R C -1.606 174.722 176.300 0.048 0.000 1.051 434 R CA -1.653 54.482 56.100 0.058 0.000 1.088 434 R CB 0.124 30.462 30.300 0.062 0.000 1.063 434 R HN 0.446 nan 8.270 nan 0.000 0.511 435 P HA -0.298 nan 4.420 nan 0.000 0.222 435 P C -0.003 177.307 177.300 0.017 0.000 0.821 435 P CA 1.604 64.715 63.100 0.018 0.000 1.062 435 P CB 0.070 31.776 31.700 0.010 0.000 0.720 436 N N -1.149 117.554 118.700 0.004 0.000 2.453 436 N HA 0.087 4.827 4.740 -0.000 0.000 0.270 436 N C -0.001 175.482 175.510 -0.044 0.000 1.195 436 N CA 0.088 53.128 53.050 -0.016 0.000 0.902 436 N CB -0.043 38.424 38.487 -0.033 0.000 1.186 436 N HN 0.262 nan 8.380 nan 0.000 0.510 437 S N -0.772 114.931 115.700 0.005 0.000 2.632 437 S HA 0.311 4.781 4.470 -0.000 0.000 0.271 437 S C 1.186 175.802 174.600 0.026 0.000 1.260 437 S CA -0.563 57.656 58.200 0.030 0.000 1.010 437 S CB 0.611 63.875 63.200 0.106 0.000 0.965 437 S HN 0.054 nan 8.310 nan 0.000 0.534 438 F N 1.075 120.986 119.950 -0.066 0.000 2.192 438 F HA -0.102 4.425 4.527 -0.000 0.000 0.301 438 F C 2.746 178.594 175.800 0.080 0.000 1.079 438 F CA 1.586 59.532 58.000 -0.090 0.000 1.303 438 F CB -1.013 37.808 39.000 -0.297 0.000 1.024 438 F HN 0.793 nan 8.300 nan 0.000 0.494 439 A N -0.382 122.582 122.820 0.240 0.000 1.883 439 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 439 A C 2.248 179.954 177.584 0.204 0.000 1.186 439 A CA 1.938 54.100 52.037 0.208 0.000 0.624 439 A CB -0.846 18.285 19.000 0.218 0.000 0.822 439 A HN 0.431 nan 8.150 nan 0.000 0.444 440 E N -1.223 119.077 120.200 0.166 0.000 2.031 440 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 440 E C 1.865 178.533 176.600 0.113 0.000 0.994 440 E CA 1.341 57.811 56.400 0.117 0.000 0.800 440 E CB -0.299 29.449 29.700 0.079 0.000 0.752 440 E HN 0.589 nan 8.360 nan 0.000 0.447 441 F N 1.445 121.392 119.950 -0.006 0.000 2.115 441 F HA -0.268 4.259 4.527 -0.000 0.000 0.300 441 F C 1.988 177.788 175.800 0.000 0.000 1.092 441 F CA 1.539 59.518 58.000 -0.034 0.000 1.245 441 F CB -0.142 38.816 39.000 -0.069 0.000 0.995 441 F HN 0.020 nan 8.300 nan 0.000 0.481 442 L N -0.031 121.376 121.223 0.306 0.000 2.027 442 L HA -0.229 4.111 4.340 -0.000 0.000 0.206 442 L C 2.265 179.204 176.870 0.116 0.000 1.074 442 L CA 1.638 56.639 54.840 0.268 0.000 0.745 442 L CB -0.881 41.409 42.059 0.385 0.000 0.898 442 L HN 0.203 nan 8.230 nan 0.000 0.433 443 N N -0.054 118.709 118.700 0.104 0.000 2.223 443 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 443 N C 1.775 177.275 175.510 -0.017 0.000 1.016 443 N CA 1.262 54.353 53.050 0.069 0.000 0.863 443 N CB 0.157 38.692 38.487 0.079 0.000 0.983 443 N HN 0.094 nan 8.380 nan 0.000 0.429 444 K N -0.616 119.718 120.400 -0.111 0.000 2.098 444 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 444 K C 2.109 178.550 176.600 -0.265 0.000 1.051 444 K CA 1.502 57.689 56.287 -0.166 0.000 0.957 444 K CB -0.832 31.556 32.500 -0.186 0.000 0.738 444 K HN 0.480 nan 8.250 nan 0.000 0.447 445 T N -1.210 113.046 114.554 -0.497 0.000 2.770 445 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 445 T C 0.968 175.313 174.700 -0.593 0.000 1.039 445 T CA 0.678 62.370 62.100 -0.680 0.000 1.142 445 T CB -0.451 67.723 68.868 -1.157 0.000 0.868 445 T HN 0.021 nan 8.240 nan 0.000 0.435 446 Y N 0.721 120.968 120.300 -0.089 0.000 2.330 446 Y HA 0.632 5.182 4.550 -0.000 0.000 0.336 446 Y C 0.331 176.231 175.900 0.001 0.000 1.036 446 Y CA -1.055 57.036 58.100 -0.014 0.000 1.125 446 Y CB 1.942 40.419 38.460 0.027 0.000 1.194 446 Y HN 0.049 nan 8.280 nan 0.000 0.469 447 S N 1.948 117.734 115.700 0.143 0.000 2.949 447 S HA 0.345 4.815 4.470 -0.000 0.000 0.136 447 S C -0.990 173.646 174.600 0.060 0.000 0.855 447 S CA -0.411 57.840 58.200 0.085 0.000 0.869 447 S CB -0.055 63.173 63.200 0.045 0.000 1.577 447 S HN 0.633 nan 8.310 nan 0.000 0.602 448 S N 0.000 115.741 115.700 0.068 0.000 2.498 448 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 448 S CA 0.000 58.229 58.200 0.048 0.000 1.107 448 S CB 0.000 63.222 63.200 0.037 0.000 0.593 448 S HN 0.000 nan 8.310 nan 0.000 0.517