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 3qka_1_E DATA FIRST_RESID -1 DATA SEQUENCE SMVSDLVQVE RNGPVTTVII NRPQARNAVN GPTAAALYSA FAEFDRDESA DATA SEQUENCE SVAVLCGNGG TFCAGADLKA FGTAEANAVH RTGPGPMGPS RMMLSKPVIA DATA SEQUENCE AVSGYAVAGG LELALWCDLR VAEQDAVFGV FCRRWGVPLI DGGTVRLPRL DATA SEQUENCE IGHSRAMDMI LTGRAVQADE ALAIGLANRV VPNGQARQAA EELAAQLAAL DATA SEQUENCE PQQCLRSDRL SALQQWGLPE SAALDLEFAS ISRVAAEALE GAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 -1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 -1 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 0 M N 3.411 123.002 119.600 -0.015 0.000 2.423 0 M HA 0.411 4.897 4.480 0.010 0.000 0.335 0 M C 1.456 177.748 176.300 -0.014 0.000 1.177 0 M CA -0.697 54.595 55.300 -0.013 0.000 1.038 0 M CB 1.557 34.151 32.600 -0.011 0.000 1.641 0 M HN 0.312 nan 8.290 nan 0.000 0.455 1 V N 1.214 121.121 119.914 -0.012 0.000 2.453 1 V HA -0.252 3.874 4.120 0.010 0.000 0.252 1 V C 2.299 178.384 176.094 -0.014 0.000 1.068 1 V CA 2.620 64.913 62.300 -0.013 0.000 1.070 1 V CB -0.710 31.107 31.823 -0.010 0.000 0.664 1 V HN 1.064 nan 8.190 nan 0.000 0.461 2 S N -1.537 114.155 115.700 -0.013 0.000 2.496 2 S HA -0.027 4.449 4.470 0.010 0.000 0.224 2 S C 0.577 175.168 174.600 -0.015 0.000 0.996 2 S CA -0.062 58.130 58.200 -0.014 0.000 0.927 2 S CB -0.389 62.804 63.200 -0.011 0.000 0.774 2 S HN 0.555 nan 8.310 nan 0.000 0.524 3 D N 1.933 122.323 120.400 -0.017 0.000 2.493 3 D HA 0.146 4.792 4.640 0.010 0.000 0.240 3 D C 1.268 177.555 176.300 -0.023 0.000 1.142 3 D CA 0.102 54.090 54.000 -0.019 0.000 0.872 3 D CB 0.751 41.537 40.800 -0.023 0.000 1.173 3 D HN 0.211 nan 8.370 nan 0.000 0.467 4 L N 1.469 122.679 121.223 -0.022 0.000 2.083 4 L HA -0.084 4.261 4.340 0.010 0.000 0.209 4 L C 0.850 177.701 176.870 -0.033 0.000 1.083 4 L CA 0.889 55.714 54.840 -0.025 0.000 0.752 4 L CB -0.101 41.946 42.059 -0.020 0.000 0.899 4 L HN 0.148 nan 8.230 nan 0.000 0.433 5 V N 0.146 120.040 119.914 -0.033 0.000 2.483 5 V HA 0.254 4.380 4.120 0.010 0.000 0.297 5 V C -0.467 175.597 176.094 -0.051 0.000 1.027 5 V CA -0.704 61.568 62.300 -0.047 0.000 0.855 5 V CB 1.658 33.452 31.823 -0.048 0.000 0.995 5 V HN 0.163 nan 8.190 nan 0.000 0.424 6 Q N 3.042 122.809 119.800 -0.055 0.000 2.230 6 Q HA 0.686 5.032 4.340 0.010 0.000 0.253 6 Q C -1.055 174.903 176.000 -0.072 0.000 0.919 6 Q CA -0.614 55.158 55.803 -0.051 0.000 0.908 6 Q CB 2.593 31.307 28.738 -0.040 0.000 1.245 6 Q HN 0.554 nan 8.270 nan 0.000 0.437 7 V N 2.349 122.223 119.914 -0.067 0.000 2.448 7 V HA 0.318 4.444 4.120 0.010 0.000 0.295 7 V C -0.597 175.465 176.094 -0.054 0.000 1.025 7 V CA -0.655 61.596 62.300 -0.082 0.000 0.859 7 V CB 1.673 33.442 31.823 -0.090 0.000 0.988 7 V HN 0.756 nan 8.190 nan 0.000 0.431 8 E N 3.166 123.335 120.200 -0.052 0.000 2.199 8 E HA 0.718 5.074 4.350 0.010 0.000 0.265 8 E C -0.096 176.489 176.600 -0.026 0.000 0.882 8 E CA -0.555 55.827 56.400 -0.031 0.000 0.759 8 E CB 1.857 31.542 29.700 -0.024 0.000 1.148 8 E HN 0.740 nan 8.360 nan 0.000 0.412 9 R N 2.205 122.699 120.500 -0.010 0.000 2.460 9 R HA 0.457 4.803 4.340 0.010 0.000 0.303 9 R C -0.588 175.718 176.300 0.009 0.000 0.968 9 R CA -0.823 55.280 56.100 0.005 0.000 0.889 9 R CB 0.826 31.137 30.300 0.018 0.000 1.123 9 R HN 0.549 nan 8.270 nan 0.000 0.455 10 N N 1.200 119.909 118.700 0.015 0.000 2.609 10 N HA 0.440 5.185 4.740 0.010 0.000 0.268 10 N C 0.650 176.173 175.510 0.022 0.000 1.106 10 N CA 0.699 53.757 53.050 0.015 0.000 0.823 10 N CB 1.093 39.586 38.487 0.010 0.000 1.263 10 N HN 1.238 nan 8.380 nan 0.000 0.533 11 G N 4.370 113.183 108.800 0.022 0.000 2.611 11 G HA2 -0.295 3.671 3.960 0.010 0.000 0.301 11 G HA3 -0.295 3.671 3.960 0.010 0.000 0.301 11 G C -1.567 173.357 174.900 0.040 0.000 1.233 11 G CA 0.299 45.414 45.100 0.026 0.000 0.993 11 G HN 0.545 nan 8.290 nan 0.000 0.553 12 P HA 0.290 nan 4.420 nan 0.000 0.249 12 P C 0.177 177.538 177.300 0.102 0.000 1.229 12 P CA 0.506 63.646 63.100 0.068 0.000 0.788 12 P CB 0.153 31.885 31.700 0.054 0.000 1.072 13 V N 0.481 120.439 119.914 0.073 0.000 2.370 13 V HA 0.259 4.385 4.120 0.010 0.000 0.279 13 V C 0.359 176.476 176.094 0.038 0.000 1.029 13 V CA -0.094 62.243 62.300 0.062 0.000 0.870 13 V CB 1.371 33.213 31.823 0.032 0.000 0.984 13 V HN -0.080 nan 8.190 nan 0.000 0.451 14 T N 3.742 118.303 114.554 0.011 0.000 2.749 14 T HA 0.371 4.727 4.350 0.010 0.000 0.287 14 T C 0.166 174.788 174.700 -0.131 0.000 0.970 14 T CA -0.173 61.897 62.100 -0.050 0.000 0.980 14 T CB 0.937 69.796 68.868 -0.014 0.000 0.924 14 T HN 0.702 nan 8.240 nan 0.000 0.456 15 T N 3.498 117.997 114.554 -0.092 0.000 2.749 15 T HA 0.477 4.833 4.350 0.010 0.000 0.287 15 T C -0.095 174.534 174.700 -0.119 0.000 0.970 15 T CA -0.513 61.536 62.100 -0.085 0.000 0.980 15 T CB 0.829 69.675 68.868 -0.036 0.000 0.924 15 T HN 0.299 nan 8.240 nan 0.000 0.456 16 V N 5.461 125.289 119.914 -0.143 0.000 2.417 16 V HA 0.530 4.655 4.120 0.010 0.000 0.291 16 V C -0.230 175.814 176.094 -0.084 0.000 1.024 16 V CA -0.769 61.414 62.300 -0.194 0.000 0.861 16 V CB 1.209 32.761 31.823 -0.452 0.000 0.985 16 V HN 0.791 nan 8.190 nan 0.000 0.436 17 I N 5.644 126.163 120.570 -0.084 0.000 2.439 17 I HA 0.449 4.625 4.170 0.010 0.000 0.285 17 I C -0.333 175.740 176.117 -0.072 0.000 1.021 17 I CA -0.417 60.847 61.300 -0.061 0.000 1.091 17 I CB 1.921 39.895 38.000 -0.045 0.000 1.242 17 I HN 0.437 nan 8.210 nan 0.000 0.439 18 I N 5.430 125.942 120.570 -0.097 0.000 2.517 18 I HA 0.034 4.210 4.170 0.010 0.000 0.285 18 I C 0.483 176.554 176.117 -0.076 0.000 1.106 18 I CA 0.356 61.597 61.300 -0.099 0.000 1.402 18 I CB 0.189 38.097 38.000 -0.153 0.000 1.399 18 I HN 0.552 nan 8.210 nan 0.000 0.535 19 N N 6.655 125.321 118.700 -0.056 0.000 2.914 19 N HA 0.250 4.996 4.740 0.010 0.000 0.304 19 N C -0.547 174.941 175.510 -0.036 0.000 1.727 19 N CA -0.430 52.595 53.050 -0.041 0.000 0.986 19 N CB 0.263 38.729 38.487 -0.034 0.000 1.297 19 N HN 0.409 nan 8.380 nan 0.000 0.490 20 R N 1.061 121.537 120.500 -0.040 0.000 2.886 20 R HA 0.238 4.584 4.340 0.010 0.000 0.306 20 R C -1.762 174.520 176.300 -0.030 0.000 1.300 20 R CA -1.366 54.714 56.100 -0.034 0.000 1.441 20 R CB 0.961 31.239 30.300 -0.037 0.000 1.328 20 R HN 0.311 nan 8.270 nan 0.000 0.629 21 P HA -0.322 nan 4.420 nan 0.000 0.217 21 P C 1.224 178.514 177.300 -0.017 0.000 1.158 21 P CA 1.556 64.646 63.100 -0.016 0.000 0.887 21 P CB 0.286 31.980 31.700 -0.011 0.000 0.792 22 Q N 0.586 120.374 119.800 -0.020 0.000 2.291 22 Q HA -0.069 4.277 4.340 0.010 0.000 0.206 22 Q C 1.616 177.599 176.000 -0.029 0.000 0.976 22 Q CA 2.102 57.892 55.803 -0.022 0.000 0.875 22 Q CB -1.360 27.364 28.738 -0.022 0.000 0.927 22 Q HN 0.262 nan 8.270 nan 0.000 0.450 23 A N 0.811 123.612 122.820 -0.031 0.000 2.460 23 A HA 0.289 4.615 4.320 0.010 0.000 0.258 23 A C 0.051 177.615 177.584 -0.034 0.000 1.300 23 A CA -0.252 51.762 52.037 -0.038 0.000 0.913 23 A CB 0.123 19.099 19.000 -0.041 0.000 1.031 23 A HN 0.269 nan 8.150 nan 0.000 0.512 24 R N -0.252 120.233 120.500 -0.025 0.000 3.875 24 R HA -0.187 4.159 4.340 0.010 0.000 0.321 24 R C -0.244 176.051 176.300 -0.009 0.000 1.196 24 R CA 0.803 56.897 56.100 -0.011 0.000 0.868 24 R CB -2.998 27.297 30.300 -0.009 0.000 1.333 24 R HN 0.699 nan 8.270 nan 0.000 0.522 25 N N -2.376 116.307 118.700 -0.028 0.000 2.741 25 N HA -0.190 4.555 4.740 0.010 0.000 0.250 25 N C 0.284 175.766 175.510 -0.047 0.000 1.115 25 N CA 1.305 54.324 53.050 -0.051 0.000 0.724 25 N CB -1.228 37.209 38.487 -0.082 0.000 1.090 25 N HN 0.710 nan 8.380 nan 0.000 0.558 26 A N 0.158 122.962 122.820 -0.027 0.000 2.520 26 A HA 0.351 4.677 4.320 0.010 0.000 0.235 26 A C 0.865 178.431 177.584 -0.030 0.000 1.065 26 A CA 0.411 52.438 52.037 -0.018 0.000 0.764 26 A CB 0.628 19.610 19.000 -0.030 0.000 1.002 26 A HN 0.670 nan 8.150 nan 0.000 0.502 27 V N 3.074 122.975 119.914 -0.023 0.000 2.417 27 V HA 0.611 4.737 4.120 0.010 0.000 0.291 27 V C -0.223 175.856 176.094 -0.025 0.000 1.024 27 V CA -0.663 61.620 62.300 -0.028 0.000 0.861 27 V CB 1.163 32.968 31.823 -0.031 0.000 0.985 27 V HN 1.145 nan 8.190 nan 0.000 0.436 28 N N 5.105 123.788 118.700 -0.028 0.000 2.643 28 N HA 0.543 5.289 4.740 0.010 0.000 0.305 28 N C 1.160 176.654 175.510 -0.027 0.000 1.283 28 N CA 0.020 53.053 53.050 -0.029 0.000 0.946 28 N CB 0.591 39.060 38.487 -0.030 0.000 1.149 28 N HN 0.609 nan 8.380 nan 0.000 0.600 29 G N -0.493 108.290 108.800 -0.028 0.000 2.459 29 G HA2 -0.135 3.831 3.960 0.010 0.000 0.217 29 G HA3 -0.135 3.831 3.960 0.010 0.000 0.217 29 G C -0.949 173.941 174.900 -0.015 0.000 1.183 29 G CA 0.853 45.937 45.100 -0.027 0.000 0.776 29 G HN 0.555 nan 8.290 nan 0.000 0.552 30 P HA -0.006 nan 4.420 nan 0.000 0.218 30 P C 1.998 179.297 177.300 -0.001 0.000 1.149 30 P CA 1.512 64.610 63.100 -0.004 0.000 0.817 30 P CB -0.193 31.503 31.700 -0.007 0.000 0.785 31 T N -0.410 114.139 114.554 -0.008 0.000 2.708 31 T HA -0.137 4.219 4.350 0.010 0.000 0.266 31 T C 1.924 176.628 174.700 0.005 0.000 1.037 31 T CA 1.684 63.779 62.100 -0.008 0.000 1.146 31 T CB -0.978 67.878 68.868 -0.021 0.000 0.865 31 T HN 0.042 nan 8.240 nan 0.000 0.435 32 A N 1.619 124.440 122.820 0.002 0.000 1.883 32 A HA 0.079 4.405 4.320 0.010 0.000 0.217 32 A C 2.671 180.289 177.584 0.057 0.000 1.186 32 A CA 1.999 54.043 52.037 0.013 0.000 0.624 32 A CB -1.216 17.774 19.000 -0.016 0.000 0.822 32 A HN 0.516 nan 8.150 nan 0.000 0.444 33 A N -0.260 122.584 122.820 0.041 0.000 1.908 33 A HA 0.129 4.455 4.320 0.010 0.000 0.218 33 A C 2.505 180.162 177.584 0.122 0.000 1.181 33 A CA 2.232 54.313 52.037 0.073 0.000 0.627 33 A CB -1.001 18.019 19.000 0.034 0.000 0.818 33 A HN 1.087 nan 8.150 nan 0.000 0.445 34 A N -0.302 122.560 122.820 0.070 0.000 1.898 34 A HA -0.013 4.313 4.320 0.010 0.000 0.216 34 A C 2.178 179.795 177.584 0.056 0.000 1.181 34 A CA 1.421 53.489 52.037 0.052 0.000 0.620 34 A CB -0.615 18.394 19.000 0.015 0.000 0.819 34 A HN 0.466 nan 8.150 nan 0.000 0.442 35 L N -2.068 119.199 121.223 0.073 0.000 1.989 35 L HA -0.248 4.098 4.340 0.010 0.000 0.211 35 L C 2.596 179.596 176.870 0.218 0.000 1.071 35 L CA 2.131 57.042 54.840 0.119 0.000 0.749 35 L CB -0.753 41.392 42.059 0.143 0.000 0.890 35 L HN 0.597 nan 8.230 nan 0.000 0.431 36 Y N 0.556 120.915 120.300 0.098 0.000 2.081 36 Y HA -0.345 4.210 4.550 0.008 0.000 0.280 36 Y C 2.836 178.812 175.900 0.128 0.000 1.163 36 Y CA 2.035 60.200 58.100 0.109 0.000 1.135 36 Y CB -0.306 38.180 38.460 0.043 0.000 0.970 36 Y HN 0.087 nan 8.280 nan 0.000 0.498 37 S N 0.291 116.084 115.700 0.155 0.000 2.359 37 S HA -0.263 4.213 4.470 0.010 0.000 0.224 37 S C 2.280 176.867 174.600 -0.022 0.000 1.035 37 S CA 1.243 59.475 58.200 0.054 0.000 1.018 37 S CB -0.992 62.262 63.200 0.090 0.000 0.876 37 S HN 0.668 nan 8.310 nan 0.000 0.448 38 A N 0.716 123.507 122.820 -0.049 0.000 1.917 38 A HA -0.097 4.229 4.320 0.010 0.000 0.219 38 A C 1.838 179.320 177.584 -0.170 0.000 1.182 38 A CA 1.607 53.547 52.037 -0.161 0.000 0.633 38 A CB -0.839 17.983 19.000 -0.297 0.000 0.819 38 A HN 0.493 nan 8.150 nan 0.000 0.448 39 F N -0.427 119.546 119.950 0.038 0.000 2.512 39 F HA 0.166 4.699 4.527 0.009 0.000 0.296 39 F C 2.623 178.471 175.800 0.080 0.000 1.110 39 F CA 0.445 58.534 58.000 0.148 0.000 1.446 39 F CB -0.320 38.808 39.000 0.214 0.000 1.092 39 F HN 0.252 nan 8.300 nan 0.000 0.554 40 A N -0.032 122.794 122.820 0.009 0.000 1.898 40 A HA -0.166 4.160 4.320 0.010 0.000 0.216 40 A C 2.102 179.691 177.584 0.008 0.000 1.181 40 A CA 1.650 53.636 52.037 -0.085 0.000 0.620 40 A CB -0.660 18.184 19.000 -0.260 0.000 0.819 40 A HN 0.352 nan 8.150 nan 0.000 0.442 41 E N -1.214 119.001 120.200 0.026 0.000 2.051 41 E HA -0.164 4.192 4.350 0.010 0.000 0.192 41 E C 1.708 178.353 176.600 0.075 0.000 0.991 41 E CA 1.392 57.814 56.400 0.036 0.000 0.799 41 E CB -0.288 29.426 29.700 0.025 0.000 0.748 41 E HN 0.693 nan 8.360 nan 0.000 0.449 42 F N 1.984 121.931 119.950 -0.006 0.000 2.126 42 F HA -0.240 4.293 4.527 0.010 0.000 0.299 42 F C 1.839 177.671 175.800 0.054 0.000 1.096 42 F CA 1.813 59.829 58.000 0.026 0.000 1.255 42 F CB -0.258 38.774 39.000 0.054 0.000 0.997 42 F HN -0.062 nan 8.300 nan 0.000 0.479 43 D N 0.105 120.421 120.400 -0.140 0.000 2.104 43 D HA -0.173 4.473 4.640 0.010 0.000 0.194 43 D C 2.350 178.526 176.300 -0.207 0.000 0.994 43 D CA 1.573 55.429 54.000 -0.241 0.000 0.830 43 D CB -0.152 40.635 40.800 -0.023 0.000 0.959 43 D HN 0.305 nan 8.370 nan 0.000 0.452 44 R N -0.075 120.362 120.500 -0.106 0.000 2.148 44 R HA -0.037 4.309 4.340 0.010 0.000 0.223 44 R C 0.226 176.475 176.300 -0.085 0.000 1.088 44 R CA 0.566 56.621 56.100 -0.075 0.000 0.985 44 R CB -0.201 30.079 30.300 -0.032 0.000 0.880 44 R HN 0.147 nan 8.270 nan 0.000 0.451 45 D N 2.022 122.364 120.400 -0.098 0.000 2.342 45 D HA -0.062 4.584 4.640 0.010 0.000 0.260 45 D C 0.933 177.176 176.300 -0.095 0.000 1.278 45 D CA 0.055 54.014 54.000 -0.069 0.000 0.910 45 D CB 0.677 41.464 40.800 -0.022 0.000 1.079 45 D HN 0.308 nan 8.370 nan 0.000 0.496 46 E N 1.439 121.600 120.200 -0.065 0.000 2.409 46 E HA -0.156 4.200 4.350 0.010 0.000 0.198 46 E C 0.991 177.567 176.600 -0.039 0.000 1.024 46 E CA 0.595 56.959 56.400 -0.061 0.000 0.861 46 E CB -0.117 29.558 29.700 -0.043 0.000 0.788 46 E HN 0.371 nan 8.360 nan 0.000 0.521 47 S N 0.392 116.080 115.700 -0.020 0.000 2.527 47 S HA 0.280 4.755 4.470 0.010 0.000 0.222 47 S C 0.917 175.533 174.600 0.026 0.000 0.985 47 S CA -0.060 58.141 58.200 0.003 0.000 0.921 47 S CB 0.321 63.526 63.200 0.010 0.000 0.772 47 S HN 0.384 nan 8.310 nan 0.000 0.529 48 A N 0.934 123.770 122.820 0.026 0.000 2.276 48 A HA 0.754 5.079 4.320 0.010 0.000 0.316 48 A C 0.806 178.441 177.584 0.085 0.000 1.229 48 A CA -0.634 51.474 52.037 0.118 0.000 0.851 48 A CB 1.087 20.244 19.000 0.261 0.000 1.165 48 A HN 0.212 nan 8.150 nan 0.000 0.513 49 S N 0.745 116.551 115.700 0.176 0.000 2.502 49 S HA 0.234 4.710 4.470 0.010 0.000 0.228 49 S C 0.352 175.134 174.600 0.302 0.000 1.061 49 S CA 0.530 58.815 58.200 0.140 0.000 0.935 49 S CB 0.287 63.539 63.200 0.088 0.000 0.809 49 S HN 0.613 nan 8.310 nan 0.000 0.510 50 V N 1.020 121.165 119.914 0.385 0.000 2.888 50 V HA 0.814 4.940 4.120 0.010 0.000 0.309 50 V C -0.769 175.355 176.094 0.050 0.000 1.114 50 V CA -1.058 61.410 62.300 0.280 0.000 0.940 50 V CB 1.601 33.495 31.823 0.118 0.000 1.021 50 V HN 0.300 nan 8.190 nan 0.000 0.426 51 A N 3.172 125.827 122.820 -0.274 0.000 2.337 51 A HA 0.947 5.272 4.320 0.010 0.000 0.331 51 A C -0.977 176.516 177.584 -0.150 0.000 1.137 51 A CA -0.681 51.056 52.037 -0.500 0.000 0.807 51 A CB 1.869 20.227 19.000 -1.071 0.000 1.250 51 A HN 0.759 nan 8.150 nan 0.000 0.468 52 V N 2.136 122.001 119.914 -0.082 0.000 2.448 52 V HA 0.439 4.565 4.120 0.010 0.000 0.295 52 V C -0.780 175.376 176.094 0.103 0.000 1.025 52 V CA -0.441 61.874 62.300 0.025 0.000 0.859 52 V CB 1.270 33.104 31.823 0.018 0.000 0.988 52 V HN 0.802 nan 8.190 nan 0.000 0.431 53 L N 7.111 128.469 121.223 0.225 0.000 2.307 53 L HA 0.917 5.263 4.340 0.010 0.000 0.284 53 L C -0.205 176.865 176.870 0.335 0.000 1.023 53 L CA 0.209 55.239 54.840 0.316 0.000 0.810 53 L CB 1.061 43.428 42.059 0.513 0.000 1.231 53 L HN 1.010 nan 8.230 nan 0.000 0.423 54 C N 1.606 121.003 119.300 0.163 0.000 3.314 54 C HA 1.008 5.473 4.460 0.010 0.000 0.344 54 C C -0.054 174.890 174.990 -0.076 0.000 1.461 54 C CA -0.172 58.932 59.018 0.142 0.000 1.249 54 C CB 1.197 29.022 27.740 0.142 0.000 1.632 54 C HN 1.128 nan 8.230 nan 0.000 0.452 55 G N 1.086 109.859 108.800 -0.044 0.000 2.519 55 G HA2 0.616 4.582 3.960 0.010 0.000 0.307 55 G HA3 0.616 4.582 3.960 0.010 0.000 0.307 55 G C -1.399 173.493 174.900 -0.014 0.000 1.266 55 G CA -0.395 44.654 45.100 -0.085 0.000 0.970 55 G HN 0.850 nan 8.290 nan 0.000 0.481 56 N N -0.676 118.011 118.700 -0.023 0.000 2.493 56 N HA 0.497 5.242 4.740 0.010 0.000 0.275 56 N C 1.151 176.662 175.510 0.002 0.000 1.186 56 N CA 0.851 53.897 53.050 -0.006 0.000 0.978 56 N CB 1.487 39.966 38.487 -0.013 0.000 1.184 56 N HN 1.262 nan 8.380 nan 0.000 0.487 57 G N -0.444 108.362 108.800 0.009 0.000 2.136 57 G HA2 -0.155 3.811 3.960 0.010 0.000 0.242 57 G HA3 -0.155 3.811 3.960 0.010 0.000 0.242 57 G C 0.721 175.637 174.900 0.026 0.000 0.989 57 G CA 0.571 45.678 45.100 0.013 0.000 0.682 57 G HN 1.316 nan 8.290 nan 0.000 0.522 58 G N -2.321 106.500 108.800 0.034 0.000 2.136 58 G HA2 0.143 4.108 3.960 0.010 0.000 0.242 58 G HA3 0.143 4.108 3.960 0.010 0.000 0.242 58 G C 0.366 175.308 174.900 0.070 0.000 0.989 58 G CA 1.477 46.606 45.100 0.047 0.000 0.682 58 G HN 2.038 nan 8.290 nan 0.000 0.522 59 T N -1.955 112.644 114.554 0.076 0.000 2.900 59 T HA 0.584 4.940 4.350 0.010 0.000 0.303 59 T C 0.553 175.332 174.700 0.131 0.000 1.142 59 T CA 0.204 62.374 62.100 0.116 0.000 1.007 59 T CB 1.480 70.419 68.868 0.118 0.000 1.156 59 T HN 0.504 nan 8.240 nan 0.000 0.490 60 F N 2.514 122.463 119.950 -0.002 0.000 2.092 60 F HA 0.519 5.052 4.527 0.009 0.000 0.286 60 F C 0.804 176.613 175.800 0.015 0.000 1.116 60 F CA 0.441 58.436 58.000 -0.009 0.000 1.185 60 F CB 0.324 39.289 39.000 -0.058 0.000 1.034 60 F HN 0.654 nan 8.300 nan 0.000 0.479 61 C N 0.269 119.624 119.300 0.092 0.000 3.178 61 C HA 0.591 5.057 4.460 0.010 0.000 0.428 61 C C 0.573 175.636 174.990 0.122 0.000 0.967 61 C CA -0.478 58.528 59.018 -0.021 0.000 1.205 61 C CB 0.241 27.852 27.740 -0.214 0.000 1.584 61 C HN 0.665 nan 8.230 nan 0.000 0.591 62 A N 3.582 126.457 122.820 0.092 0.000 2.275 62 A HA 0.636 4.961 4.320 0.010 0.000 0.212 62 A C 1.455 179.166 177.584 0.212 0.000 1.201 62 A CA 1.587 53.719 52.037 0.158 0.000 0.843 62 A CB -0.728 18.339 19.000 0.111 0.000 0.873 62 A HN 2.821 nan 8.150 nan 0.000 0.492 63 G N -1.049 107.838 108.800 0.146 0.000 2.508 63 G HA2 0.308 4.274 3.960 0.010 0.000 0.220 63 G HA3 0.308 4.274 3.960 0.010 0.000 0.220 63 G C 0.321 175.277 174.900 0.093 0.000 1.287 63 G CA -0.338 44.853 45.100 0.151 0.000 0.916 63 G HN 1.632 nan 8.290 nan 0.000 0.574 64 A N -0.092 122.788 122.820 0.101 0.000 2.445 64 A HA 0.484 4.809 4.320 0.010 0.000 0.242 64 A C 0.432 178.019 177.584 0.004 0.000 1.075 64 A CA 0.979 53.041 52.037 0.042 0.000 0.777 64 A CB 0.356 19.384 19.000 0.047 0.000 1.013 64 A HN 0.957 nan 8.150 nan 0.000 0.493 65 D N 2.331 122.717 120.400 -0.024 0.000 2.402 65 D HA 0.239 4.884 4.640 0.010 0.000 0.235 65 D C 1.029 177.288 176.300 -0.069 0.000 1.226 65 D CA 0.014 53.981 54.000 -0.053 0.000 0.918 65 D CB 0.237 41.009 40.800 -0.047 0.000 1.043 65 D HN 0.455 nan 8.370 nan 0.000 0.506 66 L N 3.202 124.358 121.223 -0.111 0.000 2.141 66 L HA -0.145 4.200 4.340 0.010 0.000 0.209 66 L C 2.783 179.592 176.870 -0.102 0.000 1.094 66 L CA 1.267 56.036 54.840 -0.118 0.000 0.763 66 L CB -0.562 41.374 42.059 -0.205 0.000 0.908 66 L HN 0.355 nan 8.230 nan 0.000 0.437 67 K N 0.702 121.038 120.400 -0.107 0.000 2.211 67 K HA 0.054 4.380 4.320 0.010 0.000 0.203 67 K C 2.099 178.662 176.600 -0.061 0.000 1.050 67 K CA 1.340 57.576 56.287 -0.084 0.000 0.945 67 K CB -0.984 31.465 32.500 -0.084 0.000 0.732 67 K HN 0.438 nan 8.250 nan 0.000 0.451 68 A N -0.448 122.338 122.820 -0.056 0.000 2.167 68 A HA 0.470 4.795 4.320 0.010 0.000 0.214 68 A C 1.429 178.989 177.584 -0.039 0.000 1.151 68 A CA 0.394 52.404 52.037 -0.043 0.000 0.735 68 A CB -0.923 18.053 19.000 -0.040 0.000 0.802 68 A HN 0.889 nan 8.150 nan 0.000 0.467 69 F N -0.541 119.383 119.950 -0.043 0.000 2.518 69 F HA 0.438 4.970 4.527 0.010 0.000 0.359 69 F C 1.645 177.426 175.800 -0.031 0.000 1.118 69 F CA -0.264 57.715 58.000 -0.036 0.000 1.287 69 F CB -0.819 38.161 39.000 -0.034 0.000 1.132 69 F HN 1.149 nan 8.300 nan 0.000 0.587 70 G N 1.532 110.317 108.800 -0.025 0.000 2.176 70 G HA2 0.198 4.163 3.960 0.010 0.000 0.252 70 G HA3 0.198 4.163 3.960 0.010 0.000 0.252 70 G C 0.050 174.938 174.900 -0.020 0.000 1.024 70 G CA 0.946 46.034 45.100 -0.020 0.000 0.755 70 G HN 2.948 nan 8.290 nan 0.000 0.507 71 T N -5.234 109.307 114.554 -0.021 0.000 2.754 71 T HA 0.814 5.170 4.350 0.010 0.000 0.296 71 T C 1.179 175.869 174.700 -0.017 0.000 1.205 71 T CA 0.397 62.486 62.100 -0.019 0.000 1.009 71 T CB 1.338 70.193 68.868 -0.022 0.000 1.368 71 T HN 1.427 nan 8.240 nan 0.000 0.509 72 A N -0.302 122.510 122.820 -0.014 0.000 2.167 72 A HA 0.210 4.536 4.320 0.010 0.000 0.214 72 A C 1.492 179.068 177.584 -0.013 0.000 1.151 72 A CA 0.855 52.886 52.037 -0.010 0.000 0.735 72 A CB -0.790 18.206 19.000 -0.007 0.000 0.802 72 A HN 0.803 nan 8.150 nan 0.000 0.467 73 E N 0.146 120.336 120.200 -0.018 0.000 2.465 73 E HA 0.394 4.750 4.350 0.010 0.000 0.191 73 E C 0.682 177.267 176.600 -0.026 0.000 1.053 73 E CA 0.411 56.799 56.400 -0.020 0.000 0.869 73 E CB 0.030 29.718 29.700 -0.021 0.000 0.977 73 E HN 0.552 nan 8.360 nan 0.000 0.483 74 A N 0.989 123.792 122.820 -0.029 0.000 2.507 74 A HA 0.102 4.428 4.320 0.010 0.000 0.235 74 A C 0.040 177.597 177.584 -0.046 0.000 1.070 74 A CA -0.403 51.611 52.037 -0.037 0.000 0.768 74 A CB -0.035 18.942 19.000 -0.038 0.000 1.011 74 A HN 0.214 nan 8.150 nan 0.000 0.502 75 N N 0.266 118.935 118.700 -0.053 0.000 2.407 75 N HA 0.357 5.103 4.740 0.010 0.000 0.250 75 N C 0.078 175.522 175.510 -0.110 0.000 1.236 75 N CA 0.898 53.907 53.050 -0.067 0.000 0.879 75 N CB 0.465 38.916 38.487 -0.060 0.000 1.088 75 N HN 0.838 nan 8.380 nan 0.000 0.450 76 A N 1.647 124.386 122.820 -0.135 0.000 2.409 76 A HA 0.328 4.654 4.320 0.010 0.000 0.267 76 A C -0.344 177.015 177.584 -0.376 0.000 1.127 76 A CA -0.480 51.396 52.037 -0.268 0.000 0.795 76 A CB 0.200 19.112 19.000 -0.147 0.000 1.061 76 A HN 0.483 nan 8.150 nan 0.000 0.502 77 V N 5.492 125.067 119.914 -0.565 0.000 2.266 77 V HA 0.318 4.444 4.120 0.010 0.000 0.271 77 V C -0.553 175.263 176.094 -0.464 0.000 1.032 77 V CA -0.177 61.899 62.300 -0.375 0.000 0.806 77 V CB -0.360 31.347 31.823 -0.193 0.000 1.052 77 V HN 1.014 nan 8.190 nan 0.000 0.449 78 H N 1.652 120.705 119.070 -0.028 0.000 2.821 78 H HA 0.477 5.039 4.556 0.010 0.000 0.373 78 H C 0.931 176.246 175.328 -0.022 0.000 1.165 78 H CA -0.927 55.105 56.048 -0.026 0.000 1.154 78 H CB 2.130 31.871 29.762 -0.035 0.000 1.765 78 H HN 0.273 nan 8.280 nan 0.000 0.549 79 R N 0.603 121.177 120.500 0.123 0.000 2.096 79 R HA -0.075 4.271 4.340 0.010 0.000 0.235 79 R C 0.223 176.553 176.300 0.049 0.000 1.127 79 R CA 1.749 57.886 56.100 0.061 0.000 0.968 79 R CB 0.032 30.359 30.300 0.044 0.000 0.861 79 R HN 0.756 nan 8.270 nan 0.000 0.440 80 T N -3.313 111.273 114.554 0.053 0.000 2.927 80 T HA 0.670 5.025 4.350 0.010 0.000 0.286 80 T C 0.427 175.140 174.700 0.021 0.000 1.040 80 T CA -0.312 61.804 62.100 0.026 0.000 1.010 80 T CB 2.005 70.876 68.868 0.006 0.000 1.177 80 T HN 0.438 nan 8.240 nan 0.000 0.546 81 G N 1.216 110.012 108.800 -0.006 0.000 2.681 81 G HA2 -0.017 3.948 3.960 0.010 0.000 0.220 81 G HA3 -0.017 3.948 3.960 0.010 0.000 0.220 81 G C -2.796 172.049 174.900 -0.091 0.000 1.353 81 G CA -0.708 44.358 45.100 -0.057 0.000 0.872 81 G HN 0.895 nan 8.290 nan 0.000 0.557 82 P HA 0.409 nan 4.420 nan 0.000 0.265 82 P C 0.915 178.150 177.300 -0.109 0.000 1.187 82 P CA 0.922 63.870 63.100 -0.254 0.000 0.766 82 P CB 0.312 31.715 31.700 -0.496 0.000 0.820 83 G N 3.257 112.011 108.800 -0.076 0.000 2.634 83 G HA2 0.163 4.129 3.960 0.010 0.000 0.255 83 G HA3 0.163 4.129 3.960 0.010 0.000 0.255 83 G C -1.630 173.222 174.900 -0.081 0.000 1.205 83 G CA -0.995 44.064 45.100 -0.069 0.000 0.884 83 G HN 0.307 nan 8.290 nan 0.000 0.549 84 P HA -0.115 nan 4.420 nan 0.000 0.216 84 P C 1.965 179.228 177.300 -0.062 0.000 1.150 84 P CA 1.285 64.340 63.100 -0.074 0.000 0.843 84 P CB 0.129 31.795 31.700 -0.058 0.000 0.787 85 M N -2.698 116.862 119.600 -0.067 0.000 2.558 85 M HA 0.194 4.679 4.480 0.010 0.000 0.255 85 M C 1.532 177.785 176.300 -0.079 0.000 1.113 85 M CA 1.161 56.421 55.300 -0.067 0.000 1.097 85 M CB -1.051 31.508 32.600 -0.068 0.000 1.426 85 M HN 0.125 nan 8.290 nan 0.000 0.488 86 G N 1.128 109.882 108.800 -0.077 0.000 2.780 86 G HA2 -0.165 3.801 3.960 0.010 0.000 0.237 86 G HA3 -0.165 3.801 3.960 0.010 0.000 0.237 86 G C -1.998 172.909 174.900 0.011 0.000 1.965 86 G CA -0.010 45.086 45.100 -0.007 0.000 1.577 86 G HN 0.253 nan 8.290 nan 0.000 0.543 87 P HA 0.163 nan 4.420 nan 0.000 0.257 87 P C 1.610 178.393 177.300 -0.862 0.000 1.281 87 P CA 1.756 64.609 63.100 -0.412 0.000 0.826 87 P CB 0.334 31.570 31.700 -0.773 0.000 1.237 88 S N 0.313 115.605 115.700 -0.679 0.000 2.469 88 S HA -0.065 4.411 4.470 0.010 0.000 0.238 88 S C 1.749 176.176 174.600 -0.288 0.000 0.998 88 S CA 0.502 58.301 58.200 -0.669 0.000 0.957 88 S CB -0.787 62.224 63.200 -0.314 0.000 0.764 88 S HN 0.180 nan 8.310 nan 0.000 0.514 89 R N -0.045 120.382 120.500 -0.122 0.000 2.334 89 R HA 0.383 4.729 4.340 0.010 0.000 0.216 89 R C -0.069 176.315 176.300 0.141 0.000 0.905 89 R CA -0.067 56.057 56.100 0.039 0.000 1.064 89 R CB -0.023 30.301 30.300 0.040 0.000 1.046 89 R HN 0.450 nan 8.270 nan 0.000 0.508 90 M N 1.023 120.740 119.600 0.194 0.000 2.211 90 M HA 0.235 4.720 4.480 0.010 0.000 0.356 90 M C -0.062 176.476 176.300 0.397 0.000 1.216 90 M CA 0.252 55.732 55.300 0.300 0.000 1.134 90 M CB 1.451 34.245 32.600 0.322 0.000 1.564 90 M HN -0.068 nan 8.290 nan 0.000 0.463 91 M N 4.629 124.373 119.600 0.240 0.000 2.047 91 M HA 0.434 4.920 4.480 0.010 0.000 0.342 91 M C -1.331 175.047 176.300 0.130 0.000 1.058 91 M CA -0.515 54.887 55.300 0.170 0.000 0.991 91 M CB 0.550 33.219 32.600 0.116 0.000 1.474 91 M HN 0.649 nan 8.290 nan 0.000 0.419 92 L N 2.316 123.608 121.223 0.116 0.000 2.466 92 L HA 0.284 4.630 4.340 0.010 0.000 0.257 92 L C 1.454 178.348 176.870 0.040 0.000 1.189 92 L CA -0.306 54.595 54.840 0.102 0.000 0.813 92 L CB 1.200 43.359 42.059 0.166 0.000 1.118 92 L HN 0.784 nan 8.230 nan 0.000 0.471 93 S N -0.821 114.884 115.700 0.009 0.000 2.558 93 S HA 0.122 4.598 4.470 0.010 0.000 0.217 93 S C 0.379 174.963 174.600 -0.026 0.000 0.975 93 S CA 0.034 58.222 58.200 -0.019 0.000 0.912 93 S CB -0.015 63.158 63.200 -0.045 0.000 0.776 93 S HN 0.581 nan 8.310 nan 0.000 0.526 94 K N 1.667 122.066 120.400 -0.001 0.000 2.469 94 K HA 0.515 4.840 4.320 0.010 0.000 0.254 94 K C -3.134 173.568 176.600 0.169 0.000 0.939 94 K CA -2.441 53.881 56.287 0.058 0.000 0.812 94 K CB 2.169 34.647 32.500 -0.037 0.000 1.301 94 K HN -0.008 nan 8.250 nan 0.000 0.433 95 P HA 0.127 nan 4.420 nan 0.000 0.274 95 P C -0.808 176.513 177.300 0.035 0.000 1.231 95 P CA -0.388 62.733 63.100 0.035 0.000 0.790 95 P CB 0.877 32.588 31.700 0.018 0.000 0.951 96 V N 3.206 123.045 119.914 -0.125 0.000 2.656 96 V HA 0.394 4.520 4.120 0.010 0.000 0.307 96 V C 0.340 176.367 176.094 -0.111 0.000 1.051 96 V CA -0.660 61.549 62.300 -0.152 0.000 0.893 96 V CB 1.840 33.459 31.823 -0.340 0.000 0.999 96 V HN 0.367 nan 8.190 nan 0.000 0.426 97 I N 3.557 124.106 120.570 -0.035 0.000 2.339 97 I HA 0.627 4.803 4.170 0.010 0.000 0.290 97 I C 0.578 176.728 176.117 0.054 0.000 0.994 97 I CA -0.548 60.749 61.300 -0.005 0.000 1.191 97 I CB 1.722 39.724 38.000 0.004 0.000 1.343 97 I HN 0.699 nan 8.210 nan 0.000 0.458 98 A N 5.448 128.298 122.820 0.051 0.000 2.354 98 A HA 0.672 4.998 4.320 0.010 0.000 0.281 98 A C 0.301 177.914 177.584 0.049 0.000 1.174 98 A CA -0.371 51.727 52.037 0.102 0.000 0.828 98 A CB 0.326 19.325 19.000 -0.002 0.000 1.099 98 A HN 0.829 nan 8.150 nan 0.000 0.516 99 A N 3.465 126.373 122.820 0.146 0.000 2.444 99 A HA 0.539 4.864 4.320 0.010 0.000 0.332 99 A C -0.307 177.340 177.584 0.105 0.000 1.430 99 A CA -0.357 51.740 52.037 0.100 0.000 0.975 99 A CB -0.043 19.026 19.000 0.116 0.000 1.147 99 A HN 0.830 nan 8.150 nan 0.000 0.524 100 V N 3.795 123.657 119.914 -0.086 0.000 2.334 100 V HA 0.362 4.488 4.120 0.010 0.000 0.267 100 V C 0.628 176.655 176.094 -0.112 0.000 1.040 100 V CA 0.073 62.221 62.300 -0.252 0.000 0.866 100 V CB 0.469 31.952 31.823 -0.567 0.000 1.019 100 V HN 0.948 nan 8.190 nan 0.000 0.468 101 S N 3.733 119.447 115.700 0.023 0.000 2.638 101 S HA 0.895 5.371 4.470 0.010 0.000 0.298 101 S C 0.749 175.351 174.600 0.004 0.000 1.111 101 S CA 0.068 58.272 58.200 0.007 0.000 1.027 101 S CB 1.772 65.005 63.200 0.056 0.000 1.064 101 S HN 1.594 nan 8.310 nan 0.000 0.525 102 G N 1.095 109.892 108.800 -0.005 0.000 2.651 102 G HA2 -0.292 3.674 3.960 0.010 0.000 0.315 102 G HA3 -0.292 3.674 3.960 0.010 0.000 0.315 102 G C -0.576 174.291 174.900 -0.054 0.000 1.258 102 G CA 0.690 45.833 45.100 0.071 0.000 1.002 102 G HN 0.933 nan 8.290 nan 0.000 0.551 103 Y N 1.203 121.461 120.300 -0.070 0.000 2.341 103 Y HA 0.559 5.114 4.550 0.009 0.000 0.337 103 Y C 0.718 176.551 175.900 -0.111 0.000 1.014 103 Y CA -0.091 57.923 58.100 -0.144 0.000 1.111 103 Y CB 2.111 40.523 38.460 -0.081 0.000 1.194 103 Y HN 0.802 nan 8.280 nan 0.000 0.462 104 A N 4.271 126.967 122.820 -0.207 0.000 2.508 104 A HA 0.655 4.981 4.320 0.010 0.000 0.336 104 A C -1.048 176.469 177.584 -0.111 0.000 1.360 104 A CA -0.537 51.462 52.037 -0.063 0.000 0.841 104 A CB -0.287 18.492 19.000 -0.368 0.000 1.136 104 A HN 0.585 nan 8.150 nan 0.000 0.489 105 V N -0.513 119.375 119.914 -0.043 0.000 2.914 105 V HA 0.941 5.066 4.120 0.010 0.000 0.314 105 V C 0.628 176.724 176.094 0.005 0.000 1.084 105 V CA -0.078 62.113 62.300 -0.182 0.000 0.963 105 V CB 0.517 31.990 31.823 -0.584 0.000 1.025 105 V HN 2.672 nan 8.190 nan 0.000 0.432 106 A N 3.092 125.894 122.820 -0.030 0.000 5.382 106 A HA -0.193 4.133 4.320 0.010 0.000 0.307 106 A C 1.830 179.469 177.584 0.090 0.000 1.937 106 A CA 2.194 54.260 52.037 0.048 0.000 0.715 106 A CB -2.178 16.928 19.000 0.177 0.000 1.293 106 A HN 2.698 nan 8.150 nan 0.000 0.374 107 G N -1.146 107.730 108.800 0.127 0.000 2.462 107 G HA2 0.170 4.136 3.960 0.010 0.000 0.220 107 G HA3 0.170 4.136 3.960 0.010 0.000 0.220 107 G C 1.640 176.613 174.900 0.122 0.000 1.121 107 G CA 1.885 47.046 45.100 0.101 0.000 0.758 107 G HN 1.968 nan 8.290 nan 0.000 0.559 108 G N 0.671 109.564 108.800 0.153 0.000 2.403 108 G HA2 -0.054 3.912 3.960 0.010 0.000 0.216 108 G HA3 -0.054 3.912 3.960 0.010 0.000 0.216 108 G C 1.677 176.762 174.900 0.309 0.000 1.154 108 G CA 0.872 46.117 45.100 0.242 0.000 0.784 108 G HN 0.407 nan 8.290 nan 0.000 0.538 109 L N 0.789 122.112 121.223 0.167 0.000 2.046 109 L HA 0.021 4.367 4.340 0.010 0.000 0.208 109 L C 2.542 179.506 176.870 0.156 0.000 1.077 109 L CA 2.085 57.013 54.840 0.145 0.000 0.747 109 L CB -0.657 41.450 42.059 0.080 0.000 0.896 109 L HN 0.348 nan 8.230 nan 0.000 0.432 110 E N -0.455 119.824 120.200 0.132 0.000 2.118 110 E HA -0.241 4.115 4.350 0.010 0.000 0.195 110 E C 2.278 178.992 176.600 0.190 0.000 0.992 110 E CA 1.577 58.051 56.400 0.123 0.000 0.804 110 E CB -0.303 29.442 29.700 0.075 0.000 0.741 110 E HN 0.535 nan 8.360 nan 0.000 0.458 111 L N 0.467 121.829 121.223 0.233 0.000 2.046 111 L HA -0.188 4.158 4.340 0.010 0.000 0.208 111 L C 2.602 179.746 176.870 0.457 0.000 1.077 111 L CA 0.977 56.022 54.840 0.342 0.000 0.747 111 L CB -0.484 41.772 42.059 0.327 0.000 0.896 111 L HN 0.161 nan 8.230 nan 0.000 0.432 112 A N 0.220 123.260 122.820 0.366 0.000 1.902 112 A HA -0.163 4.163 4.320 0.010 0.000 0.217 112 A C 2.203 179.862 177.584 0.125 0.000 1.181 112 A CA 1.420 53.551 52.037 0.157 0.000 0.623 112 A CB -0.663 18.314 19.000 -0.038 0.000 0.818 112 A HN 0.393 nan 8.150 nan 0.000 0.443 113 L N -2.680 118.622 121.223 0.131 0.000 2.141 113 L HA -0.143 4.202 4.340 0.010 0.000 0.209 113 L C 2.454 179.384 176.870 0.100 0.000 1.094 113 L CA 1.279 56.159 54.840 0.067 0.000 0.763 113 L CB -0.518 41.568 42.059 0.046 0.000 0.908 113 L HN 0.773 nan 8.230 nan 0.000 0.437 114 W N 0.839 122.131 121.300 -0.014 0.000 2.425 114 W HA -0.052 4.612 4.660 0.008 0.000 0.277 114 W C 1.277 177.769 176.519 -0.045 0.000 1.231 114 W CA -0.305 57.020 57.345 -0.033 0.000 1.248 114 W CB -0.115 29.322 29.460 -0.039 0.000 1.117 114 W HN -0.013 nan 8.180 nan 0.000 0.568 115 C N 2.931 122.144 119.300 -0.145 0.000 2.689 115 C HA -0.047 4.418 4.460 0.010 0.000 0.409 115 C C 1.902 176.741 174.990 -0.251 0.000 1.293 115 C CA -0.151 58.670 59.018 -0.328 0.000 2.136 115 C CB 0.479 28.171 27.740 -0.081 0.000 2.719 115 C HN 0.382 nan 8.230 nan 0.000 0.644 116 D N 0.494 120.742 120.400 -0.254 0.000 2.178 116 D HA -0.001 4.644 4.640 0.010 0.000 0.202 116 D C 0.260 176.506 176.300 -0.091 0.000 0.974 116 D CA 1.360 55.268 54.000 -0.152 0.000 0.841 116 D CB 0.247 40.969 40.800 -0.130 0.000 0.953 116 D HN 0.452 nan 8.370 nan 0.000 0.478 117 L N -0.549 120.627 121.223 -0.079 0.000 2.376 117 L HA 0.479 4.825 4.340 0.010 0.000 0.258 117 L C -0.534 176.310 176.870 -0.044 0.000 1.013 117 L CA -0.851 53.957 54.840 -0.053 0.000 0.822 117 L CB 2.604 44.641 42.059 -0.037 0.000 1.388 117 L HN -0.383 nan 8.230 nan 0.000 0.413 118 R N 0.816 121.292 120.500 -0.041 0.000 2.435 118 R HA 0.537 4.883 4.340 0.010 0.000 0.308 118 R C -1.400 174.900 176.300 -0.000 0.000 0.975 118 R CA -0.514 55.574 56.100 -0.021 0.000 0.867 118 R CB 2.205 32.492 30.300 -0.022 0.000 1.171 118 R HN 0.231 nan 8.270 nan 0.000 0.470 119 V N 3.013 122.931 119.914 0.006 0.000 2.348 119 V HA 0.559 4.685 4.120 0.010 0.000 0.270 119 V C 0.075 176.182 176.094 0.022 0.000 1.037 119 V CA -0.545 61.763 62.300 0.014 0.000 0.872 119 V CB 1.236 33.066 31.823 0.012 0.000 1.002 119 V HN 0.864 nan 8.190 nan 0.000 0.464 120 A N 4.605 127.454 122.820 0.047 0.000 2.340 120 A HA 0.735 5.061 4.320 0.010 0.000 0.331 120 A C -0.065 177.525 177.584 0.011 0.000 1.140 120 A CA -0.741 51.323 52.037 0.045 0.000 0.801 120 A CB 0.792 19.906 19.000 0.191 0.000 1.234 120 A HN 0.789 nan 8.150 nan 0.000 0.469 121 E N 0.545 120.730 120.200 -0.025 0.000 2.374 121 E HA 0.095 4.450 4.350 0.010 0.000 0.260 121 E C 0.350 176.940 176.600 -0.016 0.000 1.101 121 E CA -0.509 55.881 56.400 -0.017 0.000 0.907 121 E CB 0.685 30.372 29.700 -0.020 0.000 1.014 121 E HN 0.733 nan 8.360 nan 0.000 0.427 122 Q N 1.328 121.124 119.800 -0.007 0.000 2.118 122 Q HA -0.230 4.115 4.340 0.010 0.000 0.211 122 Q C 0.608 176.599 176.000 -0.014 0.000 0.998 122 Q CA 1.998 57.799 55.803 -0.004 0.000 0.872 122 Q CB -0.004 28.734 28.738 0.001 0.000 0.925 122 Q HN 0.445 nan 8.270 nan 0.000 0.414 123 D N -0.627 119.758 120.400 -0.024 0.000 2.342 123 D HA 0.242 4.888 4.640 0.010 0.000 0.221 123 D C -0.416 175.822 176.300 -0.103 0.000 1.101 123 D CA 0.541 54.518 54.000 -0.038 0.000 0.837 123 D CB -0.144 40.650 40.800 -0.010 0.000 0.938 123 D HN 0.346 nan 8.370 nan 0.000 0.508 124 A N 0.212 122.950 122.820 -0.137 0.000 2.346 124 A HA 0.432 4.757 4.320 0.010 0.000 0.252 124 A C 0.115 177.466 177.584 -0.387 0.000 1.089 124 A CA -0.086 51.783 52.037 -0.280 0.000 0.797 124 A CB 0.788 19.606 19.000 -0.302 0.000 1.047 124 A HN 0.006 nan 8.150 nan 0.000 0.494 125 V N 0.914 120.429 119.914 -0.665 0.000 2.686 125 V HA 0.483 4.609 4.120 0.010 0.000 0.306 125 V C -1.116 174.543 176.094 -0.726 0.000 1.065 125 V CA -0.247 61.665 62.300 -0.645 0.000 0.894 125 V CB 1.462 32.682 31.823 -1.005 0.000 1.004 125 V HN 0.734 nan 8.190 nan 0.000 0.424 126 F N 1.912 121.684 119.950 -0.297 0.000 2.470 126 F HA 0.943 5.476 4.527 0.009 0.000 0.329 126 F C 0.789 176.429 175.800 -0.267 0.000 1.072 126 F CA -0.311 57.532 58.000 -0.261 0.000 0.989 126 F CB 2.380 41.270 39.000 -0.184 0.000 1.193 126 F HN 0.702 nan 8.300 nan 0.000 0.481 127 G N 0.021 108.746 108.800 -0.125 0.000 2.404 127 G HA2 0.376 4.342 3.960 0.010 0.000 0.298 127 G HA3 0.376 4.342 3.960 0.010 0.000 0.298 127 G C -2.024 172.818 174.900 -0.096 0.000 1.577 127 G CA -0.862 44.180 45.100 -0.097 0.000 0.847 127 G HN 0.446 nan 8.290 nan 0.000 0.598 128 V N 2.859 122.804 119.914 0.051 0.000 2.071 128 V HA 0.186 4.312 4.120 0.010 0.000 0.254 128 V C 0.952 177.067 176.094 0.035 0.000 1.456 128 V CA -0.194 62.112 62.300 0.012 0.000 1.383 128 V CB -0.794 31.025 31.823 -0.007 0.000 1.433 128 V HN 0.588 nan 8.190 nan 0.000 0.499 129 F N 1.504 121.227 119.950 -0.379 0.000 2.407 129 F HA -0.069 4.464 4.527 0.009 0.000 0.299 129 F C 2.502 177.465 175.800 -1.395 0.000 1.097 129 F CA 0.586 58.122 58.000 -0.772 0.000 1.422 129 F CB -1.085 37.470 39.000 -0.742 0.000 1.067 129 F HN 0.609 nan 8.300 nan 0.000 0.539 130 C N -0.337 118.500 119.300 -0.772 0.000 2.409 130 C HA -0.114 4.352 4.460 0.010 0.000 0.288 130 C C 2.745 177.610 174.990 -0.208 0.000 1.395 130 C CA 0.450 59.243 59.018 -0.375 0.000 1.792 130 C CB -1.781 25.975 27.740 0.027 0.000 1.847 130 C HN 0.375 nan 8.230 nan 0.000 0.534 131 R N 2.113 122.477 120.500 -0.228 0.000 2.081 131 R HA -0.061 4.285 4.340 0.010 0.000 0.235 131 R C 2.615 178.834 176.300 -0.135 0.000 1.131 131 R CA 2.710 58.732 56.100 -0.131 0.000 0.960 131 R CB -0.747 29.490 30.300 -0.104 0.000 0.856 131 R HN 0.542 nan 8.270 nan 0.000 0.436 132 R N -0.352 119.986 120.500 -0.269 0.000 2.115 132 R HA -0.063 4.282 4.340 0.010 0.000 0.226 132 R C 1.993 178.324 176.300 0.051 0.000 1.100 132 R CA 1.629 57.633 56.100 -0.161 0.000 0.980 132 R CB -1.541 28.612 30.300 -0.244 0.000 0.875 132 R HN 0.487 nan 8.270 nan 0.000 0.445 133 W N -0.655 120.652 121.300 0.012 0.000 2.770 133 W HA 0.371 5.036 4.660 0.009 0.000 0.256 133 W C 1.451 177.977 176.519 0.012 0.000 1.291 133 W CA 0.262 57.614 57.345 0.013 0.000 1.396 133 W CB -0.782 28.695 29.460 0.028 0.000 1.114 133 W HN 0.528 nan 8.180 nan 0.000 0.637 134 G N 0.642 109.545 108.800 0.172 0.000 2.160 134 G HA2 -0.232 3.733 3.960 0.010 0.000 0.244 134 G HA3 -0.232 3.733 3.960 0.010 0.000 0.244 134 G C -0.300 174.666 174.900 0.111 0.000 1.022 134 G CA 0.131 45.295 45.100 0.106 0.000 0.741 134 G HN 0.050 nan 8.290 nan 0.000 0.508 135 V N 2.383 122.387 119.914 0.149 0.000 2.394 135 V HA 0.548 4.674 4.120 0.010 0.000 0.282 135 V C -1.114 175.031 176.094 0.085 0.000 1.031 135 V CA -1.423 60.954 62.300 0.128 0.000 0.881 135 V CB 1.751 33.691 31.823 0.194 0.000 0.982 135 V HN 0.269 nan 8.190 nan 0.000 0.451 136 P HA 0.283 nan 4.420 nan 0.000 0.276 136 P C -0.738 176.583 177.300 0.036 0.000 1.244 136 P CA -0.493 62.629 63.100 0.036 0.000 0.801 136 P CB 0.917 32.633 31.700 0.026 0.000 1.006 137 L N 3.016 124.253 121.223 0.023 0.000 2.433 137 L HA 0.192 4.538 4.340 0.010 0.000 0.275 137 L C 1.258 178.138 176.870 0.016 0.000 1.128 137 L CA 0.200 55.052 54.840 0.021 0.000 0.875 137 L CB -0.437 41.628 42.059 0.010 0.000 1.171 137 L HN 0.372 nan 8.230 nan 0.000 0.463 138 I N -1.720 118.859 120.570 0.015 0.000 3.621 138 I HA 0.339 4.515 4.170 0.010 0.000 0.325 138 I C -0.520 175.596 176.117 -0.002 0.000 1.554 138 I CA -0.156 61.147 61.300 0.006 0.000 1.053 138 I CB 0.434 38.435 38.000 0.002 0.000 1.302 138 I HN 0.407 nan 8.210 nan 0.000 0.518 139 D N 1.449 121.850 120.400 0.002 0.000 2.720 139 D HA 0.426 5.071 4.640 0.010 0.000 0.285 139 D C 1.337 177.642 176.300 0.008 0.000 1.359 139 D CA 0.703 54.696 54.000 -0.011 0.000 0.818 139 D CB 1.170 41.957 40.800 -0.022 0.000 1.108 139 D HN 0.527 nan 8.370 nan 0.000 0.474 140 G N 0.017 108.827 108.800 0.016 0.000 2.195 140 G HA2 -0.285 3.680 3.960 0.010 0.000 0.224 140 G HA3 -0.285 3.680 3.960 0.010 0.000 0.224 140 G C 1.399 176.308 174.900 0.015 0.000 0.990 140 G CA 0.025 45.140 45.100 0.025 0.000 0.639 140 G HN 0.455 nan 8.290 nan 0.000 0.514 141 G N 0.726 109.535 108.800 0.015 0.000 2.513 141 G HA2 -0.122 3.844 3.960 0.010 0.000 0.219 141 G HA3 -0.122 3.844 3.960 0.010 0.000 0.219 141 G C 1.986 176.873 174.900 -0.022 0.000 1.160 141 G CA 2.907 48.008 45.100 0.002 0.000 0.767 141 G HN 1.668 nan 8.290 nan 0.000 0.571 142 T N -1.619 112.924 114.554 -0.019 0.000 3.035 142 T HA 0.091 4.447 4.350 0.010 0.000 0.268 142 T C 2.158 176.836 174.700 -0.037 0.000 1.109 142 T CA 1.311 63.394 62.100 -0.027 0.000 1.119 142 T CB 0.053 68.914 68.868 -0.012 0.000 0.900 142 T HN 0.057 nan 8.240 nan 0.000 0.503 143 V N 1.075 120.965 119.914 -0.039 0.000 2.426 143 V HA 0.133 4.259 4.120 0.010 0.000 0.242 143 V C 2.934 178.953 176.094 -0.125 0.000 1.036 143 V CA 1.142 63.404 62.300 -0.063 0.000 1.044 143 V CB -0.411 31.390 31.823 -0.037 0.000 0.688 143 V HN 0.369 nan 8.190 nan 0.000 0.462 144 R N -0.551 119.887 120.500 -0.102 0.000 2.100 144 R HA 0.046 4.392 4.340 0.010 0.000 0.220 144 R C 2.181 178.386 176.300 -0.158 0.000 1.091 144 R CA 0.717 56.732 56.100 -0.142 0.000 0.986 144 R CB -0.406 29.857 30.300 -0.062 0.000 0.888 144 R HN 0.298 nan 8.270 nan 0.000 0.444 145 L N 1.932 123.086 121.223 -0.114 0.000 1.989 145 L HA -0.086 4.260 4.340 0.010 0.000 0.211 145 L C -1.028 175.757 176.870 -0.142 0.000 1.071 145 L CA 2.028 56.797 54.840 -0.118 0.000 0.749 145 L CB -0.878 41.124 42.059 -0.096 0.000 0.890 145 L HN 0.015 nan 8.230 nan 0.000 0.431 146 P HA -0.116 nan 4.420 nan 0.000 0.220 146 P C 1.375 178.568 177.300 -0.177 0.000 1.148 146 P CA 1.439 64.468 63.100 -0.118 0.000 0.803 146 P CB -0.046 31.633 31.700 -0.034 0.000 0.782 147 R N -0.906 119.388 120.500 -0.344 0.000 2.090 147 R HA 0.053 4.399 4.340 0.010 0.000 0.228 147 R C 2.309 178.404 176.300 -0.342 0.000 1.110 147 R CA 0.882 56.582 56.100 -0.666 0.000 0.973 147 R CB -0.852 28.747 30.300 -1.169 0.000 0.869 147 R HN 0.221 nan 8.270 nan 0.000 0.440 148 L N 0.505 121.598 121.223 -0.216 0.000 2.027 148 L HA -0.066 4.279 4.340 0.010 0.000 0.206 148 L C 2.070 178.904 176.870 -0.059 0.000 1.074 148 L CA 1.333 56.111 54.840 -0.104 0.000 0.745 148 L CB -0.095 41.895 42.059 -0.115 0.000 0.898 148 L HN 0.294 nan 8.230 nan 0.000 0.433 149 I N -4.189 116.335 120.570 -0.076 0.000 4.225 149 I HA 0.546 4.722 4.170 0.010 0.000 0.327 149 I C 0.481 176.578 176.117 -0.032 0.000 1.422 149 I CA -0.187 61.078 61.300 -0.059 0.000 1.150 149 I CB 0.654 38.597 38.000 -0.096 0.000 1.192 149 I HN 0.103 nan 8.210 nan 0.000 0.440 150 G N 1.615 110.404 108.800 -0.018 0.000 2.663 150 G HA2 -0.263 3.703 3.960 0.010 0.000 0.686 150 G HA3 -0.263 3.703 3.960 0.010 0.000 0.686 150 G C -0.067 174.843 174.900 0.017 0.000 1.246 150 G CA 0.222 45.337 45.100 0.025 0.000 0.795 150 G HN 0.552 nan 8.290 nan 0.000 0.627 151 H N 0.484 119.540 119.070 -0.023 0.000 2.395 151 H HA 0.064 4.626 4.556 0.009 0.000 0.299 151 H C 2.827 178.140 175.328 -0.024 0.000 1.070 151 H CA 2.967 58.998 56.048 -0.028 0.000 1.356 151 H CB 0.119 29.872 29.762 -0.015 0.000 1.401 151 H HN 0.696 nan 8.280 nan 0.000 0.524 152 S N -0.118 115.607 115.700 0.041 0.000 2.348 152 S HA -0.160 4.315 4.470 0.010 0.000 0.221 152 S C 2.203 176.762 174.600 -0.068 0.000 1.033 152 S CA 1.473 59.674 58.200 0.001 0.000 1.010 152 S CB -0.120 63.102 63.200 0.036 0.000 0.891 152 S HN 0.498 nan 8.310 nan 0.000 0.442 153 R N 0.639 121.103 120.500 -0.060 0.000 2.092 153 R HA 0.067 4.413 4.340 0.010 0.000 0.231 153 R C 2.644 178.881 176.300 -0.106 0.000 1.119 153 R CA 1.198 57.255 56.100 -0.073 0.000 0.970 153 R CB -0.566 29.697 30.300 -0.063 0.000 0.864 153 R HN 0.510 nan 8.270 nan 0.000 0.440 154 A N 0.866 123.601 122.820 -0.142 0.000 1.902 154 A HA -0.215 4.111 4.320 0.010 0.000 0.217 154 A C 2.097 179.567 177.584 -0.191 0.000 1.181 154 A CA 1.470 53.408 52.037 -0.166 0.000 0.623 154 A CB -0.391 18.498 19.000 -0.185 0.000 0.818 154 A HN 0.205 nan 8.150 nan 0.000 0.443 155 M N 0.333 119.763 119.600 -0.282 0.000 2.117 155 M HA -0.126 4.359 4.480 0.010 0.000 0.262 155 M C 1.617 177.842 176.300 -0.124 0.000 1.065 155 M CA 2.254 57.407 55.300 -0.246 0.000 1.114 155 M CB -0.635 31.774 32.600 -0.319 0.000 1.361 155 M HN 0.507 nan 8.290 nan 0.000 0.408 156 D N -0.231 120.109 120.400 -0.100 0.000 2.103 156 D HA -0.237 4.409 4.640 0.010 0.000 0.190 156 D C 1.911 178.181 176.300 -0.050 0.000 0.997 156 D CA 2.212 56.176 54.000 -0.059 0.000 0.833 156 D CB -0.299 40.473 40.800 -0.047 0.000 0.961 156 D HN 0.472 nan 8.370 nan 0.000 0.447 157 M N -0.424 119.142 119.600 -0.057 0.000 2.108 157 M HA -0.148 4.337 4.480 0.010 0.000 0.261 157 M C 2.508 178.786 176.300 -0.035 0.000 1.066 157 M CA 1.212 56.490 55.300 -0.037 0.000 1.107 157 M CB -0.225 32.346 32.600 -0.048 0.000 1.356 157 M HN 0.129 nan 8.290 nan 0.000 0.406 158 I N -0.184 120.351 120.570 -0.059 0.000 2.286 158 I HA -0.265 3.911 4.170 0.010 0.000 0.245 158 I C 2.223 178.315 176.117 -0.042 0.000 1.104 158 I CA 1.012 62.281 61.300 -0.052 0.000 1.397 158 I CB -0.201 37.757 38.000 -0.069 0.000 1.072 158 I HN 0.256 nan 8.210 nan 0.000 0.417 159 L N 0.123 121.319 121.223 -0.045 0.000 2.005 159 L HA -0.178 4.167 4.340 0.010 0.000 0.207 159 L C 2.817 179.668 176.870 -0.031 0.000 1.072 159 L CA 2.062 56.882 54.840 -0.034 0.000 0.744 159 L CB -0.960 41.081 42.059 -0.031 0.000 0.895 159 L HN 0.401 nan 8.230 nan 0.000 0.433 160 T N -3.508 111.029 114.554 -0.028 0.000 2.985 160 T HA 0.038 4.393 4.350 0.010 0.000 0.266 160 T C 1.583 176.264 174.700 -0.031 0.000 1.076 160 T CA 0.695 62.779 62.100 -0.026 0.000 1.135 160 T CB -0.086 68.772 68.868 -0.017 0.000 0.890 160 T HN 0.505 nan 8.240 nan 0.000 0.480 161 G N 2.720 111.509 108.800 -0.018 0.000 2.155 161 G HA2 -0.350 3.616 3.960 0.010 0.000 0.257 161 G HA3 -0.350 3.616 3.960 0.010 0.000 0.257 161 G C 0.217 175.160 174.900 0.072 0.000 0.983 161 G CA 0.330 45.429 45.100 -0.002 0.000 0.676 161 G HN 1.083 nan 8.290 nan 0.000 0.528 162 R N -0.078 120.460 120.500 0.063 0.000 2.679 162 R HA 0.657 5.003 4.340 0.010 0.000 0.269 162 R C 0.559 177.004 176.300 0.242 0.000 1.076 162 R CA -0.013 56.144 56.100 0.095 0.000 1.160 162 R CB 0.625 30.953 30.300 0.045 0.000 1.054 162 R HN 0.877 nan 8.270 nan 0.000 0.507 163 A N 2.351 125.352 122.820 0.303 0.000 2.450 163 A HA 0.339 4.664 4.320 0.010 0.000 0.255 163 A C -0.253 177.422 177.584 0.152 0.000 1.096 163 A CA -0.609 51.631 52.037 0.338 0.000 0.778 163 A CB 0.621 19.834 19.000 0.355 0.000 1.031 163 A HN 0.489 nan 8.150 nan 0.000 0.494 164 V N 4.791 124.774 119.914 0.114 0.000 2.378 164 V HA 0.206 4.331 4.120 0.010 0.000 0.288 164 V C 0.264 176.418 176.094 0.099 0.000 1.016 164 V CA -0.458 61.892 62.300 0.083 0.000 0.840 164 V CB 1.050 32.906 31.823 0.056 0.000 0.994 164 V HN 1.062 nan 8.190 nan 0.000 0.431 165 Q N 2.293 122.127 119.800 0.056 0.000 2.382 165 Q HA 0.454 4.800 4.340 0.010 0.000 0.229 165 Q C 1.487 177.534 176.000 0.077 0.000 1.006 165 Q CA 0.101 55.925 55.803 0.035 0.000 0.916 165 Q CB 1.126 29.871 28.738 0.012 0.000 1.235 165 Q HN 0.837 nan 8.270 nan 0.000 0.512 166 A N 1.577 124.438 122.820 0.068 0.000 1.908 166 A HA -0.258 4.067 4.320 0.010 0.000 0.218 166 A C 1.550 179.160 177.584 0.043 0.000 1.181 166 A CA 2.187 54.285 52.037 0.101 0.000 0.627 166 A CB -0.655 18.381 19.000 0.060 0.000 0.818 166 A HN 0.937 nan 8.150 nan 0.000 0.445 167 D N -0.197 120.215 120.400 0.020 0.000 2.117 167 D HA -0.227 4.418 4.640 0.010 0.000 0.197 167 D C 1.747 178.042 176.300 -0.008 0.000 0.987 167 D CA 1.551 55.553 54.000 0.004 0.000 0.829 167 D CB -0.839 39.963 40.800 0.003 0.000 0.961 167 D HN 0.669 nan 8.370 nan 0.000 0.460 168 E N 0.727 120.923 120.200 -0.006 0.000 2.077 168 E HA -0.138 4.217 4.350 0.010 0.000 0.193 168 E C 2.140 178.708 176.600 -0.054 0.000 0.989 168 E CA 1.069 57.456 56.400 -0.021 0.000 0.800 168 E CB -0.186 29.507 29.700 -0.012 0.000 0.746 168 E HN 0.286 nan 8.360 nan 0.000 0.452 169 A N 1.187 123.968 122.820 -0.064 0.000 1.917 169 A HA -0.211 4.115 4.320 0.010 0.000 0.219 169 A C 2.148 179.637 177.584 -0.159 0.000 1.182 169 A CA 1.509 53.440 52.037 -0.177 0.000 0.633 169 A CB -0.739 18.099 19.000 -0.269 0.000 0.819 169 A HN 0.396 nan 8.150 nan 0.000 0.448 170 L N -0.339 120.833 121.223 -0.085 0.000 2.017 170 L HA -0.058 4.288 4.340 0.010 0.000 0.208 170 L C 2.722 179.554 176.870 -0.062 0.000 1.073 170 L CA 2.254 57.053 54.840 -0.067 0.000 0.745 170 L CB -0.832 41.208 42.059 -0.033 0.000 0.894 170 L HN 0.348 nan 8.230 nan 0.000 0.432 171 A N -0.024 122.766 122.820 -0.051 0.000 1.933 171 A HA -0.166 4.160 4.320 0.010 0.000 0.218 171 A C 2.137 179.690 177.584 -0.051 0.000 1.175 171 A CA 1.949 53.961 52.037 -0.041 0.000 0.628 171 A CB -1.031 17.951 19.000 -0.031 0.000 0.814 171 A HN 0.677 nan 8.150 nan 0.000 0.444 172 I N -5.092 115.435 120.570 -0.072 0.000 3.883 172 I HA 0.449 4.624 4.170 0.010 0.000 0.326 172 I C 1.166 177.231 176.117 -0.088 0.000 1.283 172 I CA 0.817 62.073 61.300 -0.074 0.000 1.161 172 I CB -0.045 37.906 38.000 -0.082 0.000 1.012 172 I HN 0.387 nan 8.210 nan 0.000 0.421 173 G N 1.992 110.731 108.800 -0.101 0.000 2.175 173 G HA2 -0.302 3.664 3.960 0.010 0.000 0.244 173 G HA3 -0.302 3.664 3.960 0.010 0.000 0.244 173 G C 0.567 175.375 174.900 -0.154 0.000 0.982 173 G CA 0.413 45.453 45.100 -0.101 0.000 0.641 173 G HN 0.416 nan 8.290 nan 0.000 0.527 174 L N 1.005 122.089 121.223 -0.232 0.000 2.044 174 L HA 0.690 5.036 4.340 0.010 0.000 0.205 174 L C 1.810 178.418 176.870 -0.437 0.000 1.075 174 L CA 2.546 57.162 54.840 -0.373 0.000 0.747 174 L CB -0.596 41.147 42.059 -0.526 0.000 0.903 174 L HN 0.942 nan 8.230 nan 0.000 0.435 175 A N -0.637 121.957 122.820 -0.376 0.000 2.301 175 A HA 0.406 4.732 4.320 0.010 0.000 0.312 175 A C 0.509 178.022 177.584 -0.117 0.000 1.182 175 A CA -0.196 51.711 52.037 -0.216 0.000 0.826 175 A CB 0.268 19.209 19.000 -0.099 0.000 1.134 175 A HN 0.497 nan 8.150 nan 0.000 0.501 176 N N 0.283 118.939 118.700 -0.074 0.000 2.409 176 N HA 0.071 4.817 4.740 0.010 0.000 0.174 176 N C 0.104 175.596 175.510 -0.030 0.000 1.037 176 N CA 0.577 53.598 53.050 -0.050 0.000 0.898 176 N CB 0.240 38.702 38.487 -0.041 0.000 1.010 176 N HN 0.470 nan 8.380 nan 0.000 0.445 177 R N 0.335 120.825 120.500 -0.018 0.000 2.725 177 R HA 0.504 4.850 4.340 0.010 0.000 0.277 177 R C -1.458 174.845 176.300 0.005 0.000 0.987 177 R CA -0.698 55.398 56.100 -0.006 0.000 0.901 177 R CB 1.927 32.226 30.300 -0.002 0.000 1.207 177 R HN -0.224 nan 8.270 nan 0.000 0.463 178 V N 2.455 122.372 119.914 0.005 0.000 2.487 178 V HA 0.522 4.648 4.120 0.010 0.000 0.298 178 V C -0.003 176.096 176.094 0.008 0.000 1.028 178 V CA -0.777 61.530 62.300 0.012 0.000 0.860 178 V CB 1.925 33.755 31.823 0.012 0.000 0.991 178 V HN 0.611 nan 8.190 nan 0.000 0.427 179 V N 3.458 123.377 119.914 0.008 0.000 3.126 179 V HA 0.809 4.935 4.120 0.010 0.000 0.314 179 V C -2.826 173.272 176.094 0.006 0.000 1.138 179 V CA -2.943 59.361 62.300 0.007 0.000 1.034 179 V CB 2.029 33.856 31.823 0.008 0.000 1.075 179 V HN 0.635 nan 8.190 nan 0.000 0.442 180 P HA 0.182 nan 4.420 nan 0.000 0.270 180 P C -0.630 176.674 177.300 0.006 0.000 1.223 180 P CA -0.144 62.959 63.100 0.006 0.000 0.785 180 P CB 0.147 31.851 31.700 0.007 0.000 0.923 181 N N 0.948 119.651 118.700 0.006 0.000 2.356 181 N HA 0.129 4.875 4.740 0.010 0.000 0.252 181 N C 1.653 177.170 175.510 0.011 0.000 1.241 181 N CA 1.792 54.847 53.050 0.008 0.000 0.861 181 N CB -0.436 38.057 38.487 0.010 0.000 1.075 181 N HN 0.780 nan 8.380 nan 0.000 0.461 182 G N 1.461 110.270 108.800 0.014 0.000 2.225 182 G HA2 -0.323 3.642 3.960 0.010 0.000 0.254 182 G HA3 -0.323 3.642 3.960 0.010 0.000 0.254 182 G C 0.660 175.570 174.900 0.017 0.000 0.988 182 G CA 0.280 45.390 45.100 0.016 0.000 0.625 182 G HN 0.604 nan 8.290 nan 0.000 0.527 183 Q N -0.194 119.615 119.800 0.015 0.000 2.319 183 Q HA 0.559 4.905 4.340 0.010 0.000 0.209 183 Q C 2.749 178.760 176.000 0.018 0.000 0.884 183 Q CA 0.633 56.445 55.803 0.015 0.000 0.938 183 Q CB 0.394 29.139 28.738 0.011 0.000 1.098 183 Q HN 0.662 nan 8.270 nan 0.000 0.517 184 A N 1.759 124.591 122.820 0.020 0.000 1.908 184 A HA -0.239 4.087 4.320 0.010 0.000 0.218 184 A C 2.065 179.669 177.584 0.035 0.000 1.181 184 A CA 1.529 53.580 52.037 0.024 0.000 0.627 184 A CB -0.406 18.607 19.000 0.023 0.000 0.818 184 A HN 0.229 nan 8.150 nan 0.000 0.445 185 R N -1.170 119.355 120.500 0.041 0.000 2.082 185 R HA -0.224 4.122 4.340 0.010 0.000 0.234 185 R C 2.763 179.080 176.300 0.029 0.000 1.136 185 R CA 2.509 58.633 56.100 0.041 0.000 0.935 185 R CB -0.594 29.728 30.300 0.038 0.000 0.842 185 R HN 0.612 nan 8.270 nan 0.000 0.430 186 Q N -0.016 119.797 119.800 0.022 0.000 2.050 186 Q HA -0.099 4.247 4.340 0.010 0.000 0.202 186 Q C 2.179 178.188 176.000 0.015 0.000 0.980 186 Q CA 1.919 57.732 55.803 0.016 0.000 0.840 186 Q CB -1.062 27.684 28.738 0.014 0.000 0.898 186 Q HN 0.666 nan 8.270 nan 0.000 0.424 187 A N 1.044 123.873 122.820 0.015 0.000 1.892 187 A HA 0.094 4.419 4.320 0.010 0.000 0.218 187 A C 2.758 180.351 177.584 0.015 0.000 1.188 187 A CA 2.883 54.928 52.037 0.013 0.000 0.631 187 A CB -1.037 17.970 19.000 0.012 0.000 0.822 187 A HN 1.270 nan 8.150 nan 0.000 0.447 188 A N -0.551 122.281 122.820 0.020 0.000 1.902 188 A HA -0.160 4.166 4.320 0.010 0.000 0.217 188 A C 1.924 179.519 177.584 0.018 0.000 1.181 188 A CA 1.653 53.703 52.037 0.021 0.000 0.623 188 A CB -0.532 18.488 19.000 0.034 0.000 0.818 188 A HN 0.649 nan 8.150 nan 0.000 0.443 189 E N -0.733 119.478 120.200 0.018 0.000 2.110 189 E HA -0.127 4.229 4.350 0.010 0.000 0.193 189 E C 2.337 178.945 176.600 0.014 0.000 0.988 189 E CA 1.254 57.663 56.400 0.014 0.000 0.804 189 E CB -0.176 29.531 29.700 0.013 0.000 0.745 189 E HN 0.796 nan 8.360 nan 0.000 0.458 190 E N 1.138 121.345 120.200 0.013 0.000 2.072 190 E HA -0.147 4.209 4.350 0.010 0.000 0.191 190 E C 1.872 178.479 176.600 0.011 0.000 0.985 190 E CA 1.101 57.508 56.400 0.011 0.000 0.801 190 E CB -0.768 28.938 29.700 0.010 0.000 0.750 190 E HN 0.098 nan 8.360 nan 0.000 0.452 191 L N 0.665 121.894 121.223 0.011 0.000 2.046 191 L HA 0.116 4.462 4.340 0.010 0.000 0.208 191 L C 2.763 179.641 176.870 0.012 0.000 1.077 191 L CA 2.286 57.132 54.840 0.009 0.000 0.747 191 L CB -0.926 41.137 42.059 0.007 0.000 0.896 191 L HN 0.354 nan 8.230 nan 0.000 0.432 192 A N -0.409 122.419 122.820 0.015 0.000 1.883 192 A HA -0.161 4.164 4.320 0.010 0.000 0.217 192 A C 2.477 180.077 177.584 0.027 0.000 1.186 192 A CA 2.134 54.184 52.037 0.021 0.000 0.624 192 A CB -1.266 17.745 19.000 0.018 0.000 0.822 192 A HN 0.573 nan 8.150 nan 0.000 0.444 193 A N -0.827 122.006 122.820 0.022 0.000 1.908 193 A HA -0.249 4.077 4.320 0.010 0.000 0.218 193 A C 2.122 179.717 177.584 0.019 0.000 1.181 193 A CA 1.848 53.898 52.037 0.022 0.000 0.627 193 A CB -0.630 18.381 19.000 0.017 0.000 0.818 193 A HN 0.670 nan 8.150 nan 0.000 0.445 194 Q N -0.438 119.371 119.800 0.015 0.000 2.084 194 Q HA -0.089 4.257 4.340 0.010 0.000 0.202 194 Q C 2.075 178.082 176.000 0.013 0.000 0.978 194 Q CA 1.487 57.297 55.803 0.012 0.000 0.844 194 Q CB -0.336 28.407 28.738 0.009 0.000 0.898 194 Q HN 0.688 nan 8.270 nan 0.000 0.426 195 L N -0.078 121.155 121.223 0.017 0.000 2.083 195 L HA -0.150 4.195 4.340 0.010 0.000 0.209 195 L C 2.381 179.266 176.870 0.024 0.000 1.083 195 L CA 0.913 55.764 54.840 0.019 0.000 0.752 195 L CB -0.574 41.499 42.059 0.023 0.000 0.899 195 L HN 0.223 nan 8.230 nan 0.000 0.433 196 A N -0.224 122.615 122.820 0.031 0.000 2.119 196 A HA 0.030 4.355 4.320 0.010 0.000 0.217 196 A C 2.355 179.953 177.584 0.023 0.000 1.153 196 A CA 1.315 53.373 52.037 0.035 0.000 0.692 196 A CB -0.383 18.644 19.000 0.044 0.000 0.799 196 A HN 0.392 nan 8.150 nan 0.000 0.458 197 A N -0.739 122.092 122.820 0.017 0.000 2.132 197 A HA 0.434 4.760 4.320 0.010 0.000 0.213 197 A C 0.957 178.546 177.584 0.008 0.000 1.154 197 A CA -0.063 51.981 52.037 0.012 0.000 0.753 197 A CB -0.227 18.779 19.000 0.010 0.000 0.826 197 A HN 0.426 nan 8.150 nan 0.000 0.469 198 L N 0.226 121.454 121.223 0.008 0.000 2.456 198 L HA 0.282 4.628 4.340 0.010 0.000 0.257 198 L C -2.313 174.558 176.870 0.002 0.000 1.162 198 L CA -2.158 52.685 54.840 0.004 0.000 0.808 198 L CB 0.159 42.220 42.059 0.004 0.000 1.136 198 L HN -0.015 nan 8.230 nan 0.000 0.466 199 P HA 0.029 nan 4.420 nan 0.000 0.267 199 P C -0.309 176.987 177.300 -0.006 0.000 1.209 199 P CA -0.150 62.947 63.100 -0.005 0.000 0.763 199 P CB 0.629 32.324 31.700 -0.008 0.000 0.816 200 Q N 1.889 121.685 119.800 -0.006 0.000 2.123 200 Q HA -0.093 4.252 4.340 0.010 0.000 0.196 200 Q C 1.720 177.712 176.000 -0.013 0.000 0.958 200 Q CA 1.356 57.155 55.803 -0.006 0.000 0.841 200 Q CB -0.214 28.521 28.738 -0.005 0.000 0.915 200 Q HN 0.488 nan 8.270 nan 0.000 0.455 201 Q N 0.249 120.038 119.800 -0.019 0.000 2.084 201 Q HA -0.131 4.215 4.340 0.010 0.000 0.202 201 Q C 2.252 178.236 176.000 -0.026 0.000 0.978 201 Q CA 0.945 56.733 55.803 -0.025 0.000 0.844 201 Q CB -1.006 27.715 28.738 -0.028 0.000 0.898 201 Q HN 0.375 nan 8.270 nan 0.000 0.426 202 C N 0.645 119.930 119.300 -0.024 0.000 2.432 202 C HA -0.099 4.367 4.460 0.010 0.000 0.277 202 C C 2.811 177.789 174.990 -0.020 0.000 1.249 202 C CA 0.820 59.823 59.018 -0.025 0.000 1.725 202 C CB -1.235 26.491 27.740 -0.022 0.000 2.028 202 C HN 0.607 nan 8.230 nan 0.000 0.477 203 L N 0.742 121.957 121.223 -0.014 0.000 2.046 203 L HA -0.160 4.186 4.340 0.010 0.000 0.208 203 L C 2.846 179.710 176.870 -0.009 0.000 1.077 203 L CA 1.798 56.632 54.840 -0.009 0.000 0.747 203 L CB -0.584 41.474 42.059 -0.002 0.000 0.896 203 L HN 0.336 nan 8.230 nan 0.000 0.432 204 R N -0.719 119.774 120.500 -0.011 0.000 2.075 204 R HA -0.107 4.239 4.340 0.010 0.000 0.232 204 R C 2.404 178.694 176.300 -0.016 0.000 1.126 204 R CA 1.534 57.627 56.100 -0.013 0.000 0.963 204 R CB -0.379 29.910 30.300 -0.018 0.000 0.858 204 R HN 0.383 nan 8.270 nan 0.000 0.435 205 S N 0.787 116.473 115.700 -0.022 0.000 2.345 205 S HA -0.122 4.354 4.470 0.010 0.000 0.220 205 S C 1.319 175.905 174.600 -0.022 0.000 1.031 205 S CA 1.392 59.576 58.200 -0.026 0.000 0.996 205 S CB -0.251 62.925 63.200 -0.040 0.000 0.882 205 S HN 0.267 nan 8.310 nan 0.000 0.445 206 D N 0.983 121.369 120.400 -0.022 0.000 2.116 206 D HA -0.153 4.493 4.640 0.010 0.000 0.193 206 D C 2.011 178.303 176.300 -0.014 0.000 0.998 206 D CA 1.060 55.048 54.000 -0.020 0.000 0.836 206 D CB -0.327 40.462 40.800 -0.018 0.000 0.951 206 D HN 0.321 nan 8.370 nan 0.000 0.449 207 R N 0.387 120.881 120.500 -0.009 0.000 2.073 207 R HA -0.076 4.269 4.340 0.010 0.000 0.234 207 R C 2.461 178.764 176.300 0.005 0.000 1.134 207 R CA 0.914 57.013 56.100 -0.003 0.000 0.952 207 R CB -0.418 29.878 30.300 -0.006 0.000 0.850 207 R HN 0.183 nan 8.270 nan 0.000 0.433 208 L N 0.256 121.481 121.223 0.002 0.000 2.093 208 L HA -0.137 4.209 4.340 0.010 0.000 0.208 208 L C 2.697 179.576 176.870 0.016 0.000 1.085 208 L CA 1.240 56.088 54.840 0.012 0.000 0.755 208 L CB -0.383 41.680 42.059 0.007 0.000 0.904 208 L HN 0.310 nan 8.230 nan 0.000 0.435 209 S N -0.290 115.410 115.700 0.001 0.000 2.348 209 S HA -0.209 4.266 4.470 0.010 0.000 0.221 209 S C 2.141 176.728 174.600 -0.021 0.000 1.033 209 S CA 1.384 59.580 58.200 -0.008 0.000 1.010 209 S CB -0.108 63.081 63.200 -0.018 0.000 0.891 209 S HN 0.464 nan 8.310 nan 0.000 0.442 210 A N 1.010 123.816 122.820 -0.022 0.000 1.933 210 A HA 0.021 4.347 4.320 0.010 0.000 0.218 210 A C 2.192 179.794 177.584 0.030 0.000 1.175 210 A CA 1.362 53.374 52.037 -0.042 0.000 0.628 210 A CB -0.713 18.280 19.000 -0.012 0.000 0.814 210 A HN 0.564 nan 8.150 nan 0.000 0.444 211 L N -1.092 120.188 121.223 0.096 0.000 2.005 211 L HA -0.224 4.122 4.340 0.010 0.000 0.207 211 L C 2.795 179.796 176.870 0.218 0.000 1.072 211 L CA 1.673 56.631 54.840 0.197 0.000 0.744 211 L CB -0.391 41.736 42.059 0.113 0.000 0.895 211 L HN 0.451 nan 8.230 nan 0.000 0.433 212 Q N -0.661 119.203 119.800 0.107 0.000 2.432 212 Q HA -0.170 4.175 4.340 0.010 0.000 0.205 212 Q C 2.037 178.078 176.000 0.068 0.000 0.945 212 Q CA 0.643 56.504 55.803 0.097 0.000 0.924 212 Q CB 0.161 28.936 28.738 0.062 0.000 1.016 212 Q HN 0.553 nan 8.270 nan 0.000 0.503 213 Q N -0.233 119.561 119.800 -0.009 0.000 2.224 213 Q HA -0.152 4.194 4.340 0.010 0.000 0.203 213 Q C -0.236 175.723 176.000 -0.068 0.000 0.970 213 Q CA 0.531 56.283 55.803 -0.084 0.000 0.865 213 Q CB -0.820 27.802 28.738 -0.193 0.000 0.922 213 Q HN 0.244 nan 8.270 nan 0.000 0.445 214 W N 1.716 123.022 121.300 0.011 0.000 2.534 214 W HA 0.257 4.921 4.660 0.007 0.000 0.340 214 W C 1.327 177.854 176.519 0.013 0.000 1.352 214 W CA 1.562 58.914 57.345 0.011 0.000 1.305 214 W CB 0.105 29.573 29.460 0.013 0.000 1.299 214 W HN 0.552 nan 8.180 nan 0.000 0.572 215 G N 2.207 111.163 108.800 0.261 0.000 2.217 215 G HA2 -0.318 3.648 3.960 0.010 0.000 0.246 215 G HA3 -0.318 3.648 3.960 0.010 0.000 0.246 215 G C 0.058 175.009 174.900 0.084 0.000 0.990 215 G CA -0.238 44.960 45.100 0.163 0.000 0.627 215 G HN 0.412 nan 8.290 nan 0.000 0.522 216 L N 2.732 123.988 121.223 0.055 0.000 2.395 216 L HA 0.432 4.778 4.340 0.010 0.000 0.269 216 L C -1.050 175.822 176.870 0.004 0.000 1.133 216 L CA -1.965 52.890 54.840 0.025 0.000 0.812 216 L CB 0.526 42.593 42.059 0.012 0.000 1.125 216 L HN 0.008 nan 8.230 nan 0.000 0.452 217 P HA -0.009 nan 4.420 nan 0.000 0.271 217 P C 0.302 177.590 177.300 -0.021 0.000 1.233 217 P CA -0.221 62.875 63.100 -0.008 0.000 0.789 217 P CB 0.810 32.508 31.700 -0.004 0.000 0.951 218 E N 0.729 120.912 120.200 -0.029 0.000 2.058 218 E HA -0.214 4.142 4.350 0.010 0.000 0.194 218 E C 1.973 178.555 176.600 -0.029 0.000 0.997 218 E CA 2.026 58.403 56.400 -0.038 0.000 0.801 218 E CB -0.219 29.458 29.700 -0.038 0.000 0.746 218 E HN 0.571 nan 8.360 nan 0.000 0.450 219 S N 0.297 115.983 115.700 -0.024 0.000 2.383 219 S HA -0.189 4.287 4.470 0.010 0.000 0.229 219 S C 2.135 176.726 174.600 -0.015 0.000 1.030 219 S CA 1.290 59.477 58.200 -0.022 0.000 1.002 219 S CB -0.313 62.874 63.200 -0.023 0.000 0.829 219 S HN 0.351 nan 8.310 nan 0.000 0.467 220 A N 1.941 124.756 122.820 -0.009 0.000 1.897 220 A HA 0.440 4.766 4.320 0.010 0.000 0.215 220 A C 2.582 180.168 177.584 0.002 0.000 1.181 220 A CA 1.555 53.593 52.037 0.000 0.000 0.620 220 A CB -1.489 17.515 19.000 0.005 0.000 0.821 220 A HN 0.916 nan 8.150 nan 0.000 0.443 221 A N -0.035 122.778 122.820 -0.011 0.000 1.877 221 A HA -0.083 4.243 4.320 0.010 0.000 0.216 221 A C 2.158 179.736 177.584 -0.010 0.000 1.186 221 A CA 1.547 53.571 52.037 -0.022 0.000 0.620 221 A CB -0.696 18.270 19.000 -0.056 0.000 0.822 221 A HN 0.463 nan 8.150 nan 0.000 0.443 222 L N -0.762 120.455 121.223 -0.010 0.000 2.079 222 L HA -0.234 4.112 4.340 0.010 0.000 0.210 222 L C 2.355 179.254 176.870 0.048 0.000 1.081 222 L CA 1.747 56.592 54.840 0.009 0.000 0.752 222 L CB -0.567 41.487 42.059 -0.009 0.000 0.896 222 L HN 0.431 nan 8.230 nan 0.000 0.433 223 D N 0.160 120.582 120.400 0.036 0.000 2.078 223 D HA -0.236 4.409 4.640 0.010 0.000 0.193 223 D C 2.240 178.606 176.300 0.111 0.000 0.990 223 D CA 1.138 55.178 54.000 0.067 0.000 0.827 223 D CB -0.050 40.770 40.800 0.033 0.000 0.975 223 D HN 0.170 nan 8.370 nan 0.000 0.451 224 L N 0.529 121.791 121.223 0.065 0.000 2.043 224 L HA -0.213 4.133 4.340 0.010 0.000 0.212 224 L C 2.284 179.186 176.870 0.053 0.000 1.075 224 L CA 1.746 56.618 54.840 0.054 0.000 0.752 224 L CB -0.329 41.748 42.059 0.030 0.000 0.891 224 L HN 0.168 nan 8.230 nan 0.000 0.432 225 E N -0.649 119.582 120.200 0.053 0.000 2.058 225 E HA -0.323 4.032 4.350 0.010 0.000 0.194 225 E C 2.084 178.724 176.600 0.068 0.000 0.997 225 E CA 1.720 58.145 56.400 0.042 0.000 0.801 225 E CB -0.310 29.411 29.700 0.035 0.000 0.746 225 E HN 0.551 nan 8.360 nan 0.000 0.450 226 F N 1.199 121.138 119.950 -0.019 0.000 2.202 226 F HA -0.148 4.384 4.527 0.008 0.000 0.301 226 F C 1.992 177.785 175.800 -0.011 0.000 1.082 226 F CA 1.352 59.343 58.000 -0.015 0.000 1.313 226 F CB -0.449 38.543 39.000 -0.014 0.000 1.024 226 F HN 0.066 nan 8.300 nan 0.000 0.495 227 A N -0.665 122.111 122.820 -0.074 0.000 2.139 227 A HA -0.215 4.111 4.320 0.010 0.000 0.221 227 A C 2.369 179.828 177.584 -0.208 0.000 1.159 227 A CA 1.844 53.791 52.037 -0.150 0.000 0.662 227 A CB -1.218 17.767 19.000 -0.024 0.000 0.796 227 A HN 0.450 nan 8.150 nan 0.000 0.463 228 S N -0.712 114.876 115.700 -0.186 0.000 2.370 228 S HA -0.177 4.298 4.470 0.010 0.000 0.226 228 S C 1.740 176.218 174.600 -0.204 0.000 1.033 228 S CA 1.490 59.598 58.200 -0.153 0.000 1.011 228 S CB -0.369 62.767 63.200 -0.106 0.000 0.852 228 S HN 0.601 nan 8.310 nan 0.000 0.457 229 I N 1.461 121.827 120.570 -0.341 0.000 2.756 229 I HA -0.090 4.086 4.170 0.010 0.000 0.262 229 I C 1.918 177.890 176.117 -0.241 0.000 1.225 229 I CA 0.707 61.826 61.300 -0.302 0.000 1.472 229 I CB -0.399 37.380 38.000 -0.368 0.000 1.094 229 I HN 0.084 nan 8.210 nan 0.000 0.454 230 S N 0.433 115.983 115.700 -0.251 0.000 2.325 230 S HA -0.127 4.349 4.470 0.010 0.000 0.213 230 S C 2.044 176.584 174.600 -0.100 0.000 1.031 230 S CA 1.057 59.166 58.200 -0.150 0.000 0.984 230 S CB -0.346 62.776 63.200 -0.129 0.000 0.939 230 S HN 0.409 nan 8.310 nan 0.000 0.438 231 R N 0.236 120.680 120.500 -0.093 0.000 2.185 231 R HA -0.094 4.252 4.340 0.010 0.000 0.247 231 R C 1.121 177.385 176.300 -0.059 0.000 1.159 231 R CA 1.239 57.299 56.100 -0.066 0.000 0.988 231 R CB -0.167 30.095 30.300 -0.063 0.000 0.871 231 R HN 0.254 nan 8.270 nan 0.000 0.458 232 V N -1.339 118.533 119.914 -0.069 0.000 3.432 232 V HA 0.184 4.310 4.120 0.010 0.000 0.298 232 V C 1.437 177.501 176.094 -0.051 0.000 1.464 232 V CA 0.528 62.795 62.300 -0.056 0.000 1.046 232 V CB 0.904 32.691 31.823 -0.060 0.000 0.887 232 V HN 0.266 nan 8.190 nan 0.000 0.441 233 A N 1.268 124.055 122.820 -0.056 0.000 1.865 233 A HA -0.172 4.153 4.320 0.010 0.000 0.217 233 A C 2.433 179.998 177.584 -0.031 0.000 1.191 233 A CA 2.403 54.413 52.037 -0.046 0.000 0.623 233 A CB -0.693 18.279 19.000 -0.046 0.000 0.826 233 A HN 0.628 nan 8.150 nan 0.000 0.444 234 A N -0.534 122.269 122.820 -0.028 0.000 1.873 234 A HA -0.263 4.063 4.320 0.010 0.000 0.218 234 A C 1.985 179.557 177.584 -0.019 0.000 1.193 234 A CA 1.999 54.023 52.037 -0.021 0.000 0.629 234 A CB -0.730 18.258 19.000 -0.019 0.000 0.826 234 A HN 0.654 nan 8.150 nan 0.000 0.447 235 E N -0.689 119.498 120.200 -0.021 0.000 2.058 235 E HA -0.150 4.206 4.350 0.010 0.000 0.194 235 E C 2.382 178.971 176.600 -0.018 0.000 0.997 235 E CA 1.029 57.418 56.400 -0.019 0.000 0.801 235 E CB -0.292 29.395 29.700 -0.021 0.000 0.746 235 E HN 0.617 nan 8.360 nan 0.000 0.450 236 A N 1.107 123.914 122.820 -0.022 0.000 1.883 236 A HA -0.202 4.124 4.320 0.010 0.000 0.217 236 A C 2.583 180.158 177.584 -0.015 0.000 1.186 236 A CA 2.190 54.215 52.037 -0.020 0.000 0.624 236 A CB -1.308 17.676 19.000 -0.027 0.000 0.822 236 A HN 0.275 nan 8.150 nan 0.000 0.444 237 L N -1.046 120.168 121.223 -0.015 0.000 2.093 237 L HA 0.138 4.483 4.340 0.010 0.000 0.208 237 L C 2.721 179.586 176.870 -0.009 0.000 1.085 237 L CA 2.864 57.697 54.840 -0.011 0.000 0.755 237 L CB -2.284 39.769 42.059 -0.011 0.000 0.904 237 L HN 0.742 nan 8.230 nan 0.000 0.435 238 E N -0.042 120.152 120.200 -0.010 0.000 2.047 238 E HA -0.010 4.345 4.350 0.010 0.000 0.191 238 E C 2.664 179.259 176.600 -0.007 0.000 0.987 238 E CA 1.533 57.928 56.400 -0.008 0.000 0.799 238 E CB -1.549 28.146 29.700 -0.008 0.000 0.752 238 E HN 0.817 nan 8.360 nan 0.000 0.449 239 G N 0.501 109.296 108.800 -0.008 0.000 2.432 239 G HA2 0.011 3.977 3.960 0.010 0.000 0.219 239 G HA3 0.011 3.977 3.960 0.010 0.000 0.219 239 G C 1.982 176.878 174.900 -0.006 0.000 1.135 239 G CA 1.915 47.010 45.100 -0.007 0.000 0.767 239 G HN 0.853 nan 8.290 nan 0.000 0.550 240 A N 0.895 123.711 122.820 -0.006 0.000 1.865 240 A HA 0.282 4.607 4.320 0.010 0.000 0.217 240 A C 2.002 179.584 177.584 -0.004 0.000 1.191 240 A CA 1.596 53.630 52.037 -0.005 0.000 0.623 240 A CB -1.194 17.803 19.000 -0.005 0.000 0.826 240 A HN 0.689 nan 8.150 nan 0.000 0.444 241 G N 0.000 108.798 108.800 -0.004 0.000 5.446 241 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 241 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 241 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 241 G HN 0.000 nan 8.290 nan 0.000 0.925