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 1g65_1_T DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPDGRNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLHPEGL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLNGLHKFV KGDLLQEAID FAQKEIN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.986 174.900 0.144 0.000 0.946 5 G CA 0.000 45.147 45.100 0.079 0.000 0.502 6 T N -4.230 110.340 114.554 0.025 0.000 2.604 6 T HA 0.733 5.083 4.350 -0.000 0.000 0.267 6 T C 1.173 175.767 174.700 -0.176 0.000 0.923 6 T CA 0.373 62.493 62.100 0.033 0.000 1.077 6 T CB 1.378 70.255 68.868 0.014 0.000 1.392 6 T HN 2.596 nan 8.240 nan 0.000 0.531 7 G N -0.707 108.018 108.800 -0.125 0.000 2.176 7 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.232 7 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.232 7 G C 0.413 175.192 174.900 -0.201 0.000 0.986 7 G CA 0.219 45.214 45.100 -0.176 0.000 0.643 7 G HN 0.743 nan 8.290 nan 0.000 0.522 8 Y N 1.941 122.142 120.300 -0.164 0.000 2.665 8 Y HA 0.193 4.743 4.550 -0.000 0.000 0.320 8 Y C 1.829 177.596 175.900 -0.221 0.000 1.204 8 Y CA 1.170 59.163 58.100 -0.180 0.000 1.315 8 Y CB 0.222 38.551 38.460 -0.219 0.000 1.033 8 Y HN 0.475 nan 8.280 nan 0.000 0.509 9 D N -1.895 118.452 120.400 -0.088 0.000 2.620 9 D HA 0.076 4.716 4.640 -0.000 0.000 0.260 9 D C 0.591 176.863 176.300 -0.047 0.000 1.367 9 D CA 0.114 54.048 54.000 -0.109 0.000 0.805 9 D CB -0.736 39.952 40.800 -0.187 0.000 1.096 9 D HN 0.360 nan 8.370 nan 0.000 0.488 10 L N -0.536 120.665 121.223 -0.037 0.000 2.616 10 L HA 0.302 4.642 4.340 -0.000 0.000 0.229 10 L C 0.297 177.153 176.870 -0.024 0.000 1.110 10 L CA 0.154 54.985 54.840 -0.015 0.000 0.884 10 L CB 0.380 42.423 42.059 -0.026 0.000 1.115 10 L HN -0.129 nan 8.230 nan 0.000 0.481 11 S N -0.227 115.450 115.700 -0.038 0.000 2.557 11 S HA 0.179 4.649 4.470 -0.000 0.000 0.291 11 S C 0.536 175.105 174.600 -0.051 0.000 1.116 11 S CA -0.608 57.566 58.200 -0.042 0.000 0.992 11 S CB 1.979 65.151 63.200 -0.047 0.000 1.028 11 S HN 0.082 nan 8.310 nan 0.000 0.484 12 N N 2.403 121.068 118.700 -0.058 0.000 2.289 12 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 12 N C 1.360 176.800 175.510 -0.116 0.000 1.016 12 N CA 1.891 54.895 53.050 -0.077 0.000 0.872 12 N CB 0.009 38.450 38.487 -0.076 0.000 0.973 12 N HN 0.550 nan 8.380 nan 0.000 0.433 13 S N -1.330 114.288 115.700 -0.135 0.000 2.556 13 S HA 0.214 4.684 4.470 -0.000 0.000 0.216 13 S C 0.396 174.824 174.600 -0.287 0.000 0.970 13 S CA -0.577 57.486 58.200 -0.228 0.000 0.912 13 S CB -0.077 62.983 63.200 -0.232 0.000 0.790 13 S HN -0.006 nan 8.310 nan 0.000 0.504 14 V N 3.310 123.134 119.914 -0.151 0.000 2.521 14 V HA 0.280 4.400 4.120 -0.000 0.000 0.286 14 V C -0.086 176.015 176.094 0.011 0.000 1.034 14 V CA -0.409 61.848 62.300 -0.071 0.000 1.045 14 V CB -0.661 31.189 31.823 0.045 0.000 0.974 14 V HN 0.286 nan 8.190 nan 0.000 0.480 15 F N 3.208 123.200 119.950 0.070 0.000 2.399 15 F HA 0.417 4.944 4.527 -0.000 0.000 0.342 15 F C 1.044 176.863 175.800 0.031 0.000 1.106 15 F CA -0.322 57.707 58.000 0.048 0.000 1.196 15 F CB 1.339 40.350 39.000 0.018 0.000 1.163 15 F HN 0.647 nan 8.300 nan 0.000 0.547 16 S N 2.832 118.648 115.700 0.194 0.000 2.681 16 S HA 0.427 4.897 4.470 -0.000 0.000 0.270 16 S C -2.068 172.371 174.600 -0.269 0.000 1.209 16 S CA -1.201 56.886 58.200 -0.189 0.000 0.988 16 S CB 1.435 64.647 63.200 0.021 0.000 1.006 16 S HN 0.356 nan 8.310 nan 0.000 0.558 17 P HA -0.040 nan 4.420 nan 0.000 0.222 17 P C 0.415 177.630 177.300 -0.142 0.000 1.147 17 P CA 1.008 63.937 63.100 -0.285 0.000 0.790 17 P CB -0.121 31.395 31.700 -0.307 0.000 0.780 18 D N -2.164 118.184 120.400 -0.087 0.000 2.328 18 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 18 D C 1.071 177.349 176.300 -0.037 0.000 1.072 18 D CA 0.414 54.395 54.000 -0.032 0.000 0.850 18 D CB -0.428 40.389 40.800 0.030 0.000 0.922 18 D HN 0.129 nan 8.370 nan 0.000 0.516 19 G N 1.341 110.102 108.800 -0.064 0.000 2.225 19 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 19 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 19 G C 0.033 174.941 174.900 0.012 0.000 1.060 19 G CA -0.133 44.888 45.100 -0.131 0.000 0.833 19 G HN 0.371 nan 8.290 nan 0.000 0.498 20 R N -0.930 119.658 120.500 0.146 0.000 2.902 20 R HA 0.602 4.942 4.340 -0.000 0.000 0.258 20 R C -0.374 176.082 176.300 0.261 0.000 1.071 20 R CA -1.028 55.157 56.100 0.142 0.000 1.024 20 R CB 0.795 31.097 30.300 0.004 0.000 1.184 20 R HN 0.088 nan 8.270 nan 0.000 0.492 21 N N 1.520 120.304 118.700 0.141 0.000 2.800 21 N HA 0.119 4.859 4.740 -0.000 0.000 0.240 21 N C 0.015 175.545 175.510 0.033 0.000 1.096 21 N CA -0.289 52.833 53.050 0.120 0.000 0.877 21 N CB 0.114 38.626 38.487 0.042 0.000 1.138 21 N HN 0.529 nan 8.380 nan 0.000 0.509 22 F N 0.834 120.710 119.950 -0.123 0.000 2.111 22 F HA -0.290 4.237 4.527 -0.000 0.000 0.300 22 F C 2.322 177.827 175.800 -0.491 0.000 1.088 22 F CA 1.343 59.155 58.000 -0.314 0.000 1.243 22 F CB 0.212 38.979 39.000 -0.390 0.000 0.996 22 F HN 0.475 nan 8.300 nan 0.000 0.483 23 Q N -0.170 119.522 119.800 -0.181 0.000 2.170 23 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 23 Q C 2.581 178.551 176.000 -0.051 0.000 0.976 23 Q CA 1.199 56.907 55.803 -0.157 0.000 0.858 23 Q CB -0.676 28.015 28.738 -0.078 0.000 0.907 23 Q HN 0.337 nan 8.270 nan 0.000 0.433 24 V N 1.243 121.129 119.914 -0.046 0.000 2.343 24 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 24 V C 2.006 178.112 176.094 0.020 0.000 1.051 24 V CA 1.867 64.164 62.300 -0.006 0.000 1.036 24 V CB -0.328 31.490 31.823 -0.008 0.000 0.654 24 V HN 0.390 nan 8.190 nan 0.000 0.451 25 E N -1.106 119.080 120.200 -0.024 0.000 2.106 25 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 25 E C 2.185 178.906 176.600 0.202 0.000 0.984 25 E CA 1.152 57.564 56.400 0.019 0.000 0.806 25 E CB -0.135 29.488 29.700 -0.128 0.000 0.750 25 E HN 0.611 nan 8.360 nan 0.000 0.458 26 Y N 0.520 120.827 120.300 0.011 0.000 2.352 26 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 26 Y C 2.288 178.207 175.900 0.032 0.000 1.136 26 Y CA 0.483 58.605 58.100 0.036 0.000 1.227 26 Y CB -0.988 37.511 38.460 0.065 0.000 0.991 26 Y HN 0.038 nan 8.280 nan 0.000 0.545 27 A N -0.124 122.814 122.820 0.196 0.000 1.877 27 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 27 A C 2.530 180.179 177.584 0.109 0.000 1.186 27 A CA 1.962 54.073 52.037 0.123 0.000 0.620 27 A CB -1.180 17.873 19.000 0.089 0.000 0.822 27 A HN 0.194 nan 8.150 nan 0.000 0.443 28 V N 0.693 120.670 119.914 0.104 0.000 2.370 28 V HA -0.318 3.802 4.120 -0.000 0.000 0.252 28 V C 2.550 178.692 176.094 0.080 0.000 1.068 28 V CA 2.321 64.675 62.300 0.090 0.000 1.061 28 V CB -0.681 31.189 31.823 0.078 0.000 0.656 28 V HN 0.462 nan 8.190 nan 0.000 0.455 29 K N 0.187 120.634 120.400 0.080 0.000 2.057 29 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 29 K C 2.322 178.951 176.600 0.049 0.000 1.049 29 K CA 1.597 57.915 56.287 0.051 0.000 0.931 29 K CB -0.717 31.795 32.500 0.020 0.000 0.714 29 K HN 0.508 nan 8.250 nan 0.000 0.440 30 A N 1.185 124.042 122.820 0.061 0.000 1.978 30 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 30 A C 2.480 180.105 177.584 0.069 0.000 1.170 30 A CA 1.548 53.621 52.037 0.060 0.000 0.636 30 A CB -0.571 18.469 19.000 0.068 0.000 0.810 30 A HN 0.067 nan 8.150 nan 0.000 0.448 31 V N 0.103 120.064 119.914 0.078 0.000 2.229 31 V HA -0.280 3.840 4.120 -0.000 0.000 0.243 31 V C 2.285 178.424 176.094 0.074 0.000 1.042 31 V CA 2.210 64.562 62.300 0.087 0.000 1.000 31 V CB -1.114 30.765 31.823 0.093 0.000 0.637 31 V HN 0.652 nan 8.190 nan 0.000 0.446 32 E N 0.461 120.699 120.200 0.064 0.000 2.233 32 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 32 E C 1.809 178.436 176.600 0.045 0.000 1.004 32 E CA 1.288 57.720 56.400 0.053 0.000 0.819 32 E CB -0.393 29.334 29.700 0.045 0.000 0.738 32 E HN 0.655 nan 8.360 nan 0.000 0.478 33 N N 0.464 119.190 118.700 0.045 0.000 2.434 33 N HA -0.015 4.725 4.740 -0.000 0.000 0.196 33 N C -0.060 175.478 175.510 0.048 0.000 1.183 33 N CA -0.124 52.949 53.050 0.039 0.000 0.849 33 N CB 0.292 38.799 38.487 0.033 0.000 0.992 33 N HN 0.017 nan 8.380 nan 0.000 0.460 34 G N -0.759 108.076 108.800 0.058 0.000 2.568 34 G HA2 0.296 4.256 3.960 -0.000 0.000 0.313 34 G HA3 0.296 4.256 3.960 -0.000 0.000 0.313 34 G C -0.489 174.451 174.900 0.066 0.000 1.227 34 G CA -0.306 44.834 45.100 0.067 0.000 0.979 34 G HN 0.043 nan 8.290 nan 0.000 0.486 35 T N 0.206 114.802 114.554 0.070 0.000 2.854 35 T HA 0.285 4.635 4.350 -0.000 0.000 0.336 35 T C 0.999 175.739 174.700 0.067 0.000 1.095 35 T CA 0.776 62.917 62.100 0.068 0.000 1.118 35 T CB 0.646 69.553 68.868 0.065 0.000 1.025 35 T HN 0.741 nan 8.240 nan 0.000 0.549 36 T N 0.524 115.118 114.554 0.068 0.000 2.934 36 T HA 0.632 4.982 4.350 -0.000 0.000 0.283 36 T C -0.648 174.091 174.700 0.065 0.000 1.005 36 T CA -0.560 61.579 62.100 0.066 0.000 1.041 36 T CB 0.581 69.487 68.868 0.065 0.000 1.042 36 T HN 0.771 nan 8.240 nan 0.000 0.505 37 S N 2.378 118.117 115.700 0.064 0.000 2.543 37 S HA 0.671 5.141 4.470 -0.000 0.000 0.274 37 S C -0.806 173.839 174.600 0.075 0.000 1.149 37 S CA -0.943 57.295 58.200 0.064 0.000 0.866 37 S CB 0.610 63.834 63.200 0.040 0.000 1.111 37 S HN 1.205 nan 8.310 nan 0.000 0.457 38 I N -1.911 118.711 120.570 0.087 0.000 3.343 38 I HA 1.034 5.204 4.170 -0.000 0.000 0.315 38 I C -0.378 175.804 176.117 0.110 0.000 1.153 38 I CA -1.261 60.088 61.300 0.082 0.000 0.952 38 I CB 1.802 39.839 38.000 0.062 0.000 1.287 38 I HN 0.968 nan 8.210 nan 0.000 0.472 39 G N 2.181 111.020 108.800 0.065 0.000 2.741 39 G HA2 0.683 4.643 3.960 -0.000 0.000 0.293 39 G HA3 0.683 4.643 3.960 -0.000 0.000 0.293 39 G C -1.422 173.445 174.900 -0.055 0.000 1.457 39 G CA -0.540 44.566 45.100 0.010 0.000 1.098 39 G HN 0.598 nan 8.290 nan 0.000 0.536 40 I N 1.893 122.377 120.570 -0.143 0.000 2.389 40 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 40 I C 0.274 176.304 176.117 -0.145 0.000 0.999 40 I CA -0.881 60.357 61.300 -0.103 0.000 1.129 40 I CB 2.158 40.100 38.000 -0.097 0.000 1.288 40 I HN 0.360 nan 8.210 nan 0.000 0.444 41 K N 5.931 126.274 120.400 -0.095 0.000 2.154 41 K HA 0.593 4.913 4.320 -0.000 0.000 0.264 41 K C -0.453 176.094 176.600 -0.087 0.000 1.008 41 K CA -0.327 55.900 56.287 -0.099 0.000 0.937 41 K CB 1.374 33.831 32.500 -0.071 0.000 1.002 41 K HN 0.922 nan 8.250 nan 0.000 0.469 42 C N 0.627 119.877 119.300 -0.083 0.000 3.307 42 C HA 0.375 4.835 4.460 -0.000 0.000 0.350 42 C C 1.418 176.373 174.990 -0.059 0.000 1.549 42 C CA -0.432 58.545 59.018 -0.068 0.000 1.396 42 C CB 0.151 27.855 27.740 -0.060 0.000 1.970 42 C HN 1.090 nan 8.230 nan 0.000 0.441 43 N N 0.565 119.237 118.700 -0.048 0.000 2.417 43 N HA -0.150 4.590 4.740 -0.000 0.000 0.187 43 N C 0.441 175.925 175.510 -0.044 0.000 1.027 43 N CA 2.086 55.111 53.050 -0.042 0.000 0.891 43 N CB -0.237 38.232 38.487 -0.031 0.000 0.956 43 N HN 0.906 nan 8.380 nan 0.000 0.442 44 D N -2.812 117.560 120.400 -0.047 0.000 2.848 44 D HA 0.237 4.877 4.640 -0.000 0.000 0.303 44 D C 0.144 176.413 176.300 -0.052 0.000 1.665 44 D CA -0.143 53.828 54.000 -0.048 0.000 0.807 44 D CB 0.099 40.872 40.800 -0.044 0.000 1.288 44 D HN 0.302 nan 8.370 nan 0.000 0.441 45 G N -0.608 108.159 108.800 -0.054 0.000 2.428 45 G HA2 0.608 4.568 3.960 -0.000 0.000 0.305 45 G HA3 0.608 4.568 3.960 -0.000 0.000 0.305 45 G C -1.629 173.228 174.900 -0.072 0.000 1.260 45 G CA -0.063 45.007 45.100 -0.051 0.000 0.853 45 G HN 0.812 nan 8.290 nan 0.000 0.480 46 V N -3.038 116.811 119.914 -0.109 0.000 3.087 46 V HA 0.908 5.028 4.120 -0.000 0.000 0.306 46 V C -0.937 174.895 176.094 -0.436 0.000 1.187 46 V CA -0.971 61.164 62.300 -0.274 0.000 0.999 46 V CB 1.361 33.002 31.823 -0.303 0.000 1.049 46 V HN 1.112 nan 8.190 nan 0.000 0.431 47 V N 2.500 122.063 119.914 -0.586 0.000 2.823 47 V HA 0.741 4.861 4.120 -0.000 0.000 0.312 47 V C -0.920 174.720 176.094 -0.756 0.000 1.072 47 V CA -0.365 61.628 62.300 -0.512 0.000 0.937 47 V CB 1.850 33.534 31.823 -0.231 0.000 1.013 47 V HN 0.855 nan 8.190 nan 0.000 0.430 48 F N 1.498 121.443 119.950 -0.007 0.000 2.563 48 F HA 0.923 5.450 4.527 -0.000 0.000 0.316 48 F C 0.232 176.006 175.800 -0.044 0.000 1.076 48 F CA -0.636 57.355 58.000 -0.015 0.000 0.921 48 F CB 2.360 41.360 39.000 0.000 0.000 1.209 48 F HN 0.695 nan 8.300 nan 0.000 0.462 49 A N 1.346 124.251 122.820 0.142 0.000 2.594 49 A HA 0.775 5.095 4.320 -0.000 0.000 0.296 49 A C -2.167 175.460 177.584 0.072 0.000 1.061 49 A CA -0.755 51.324 52.037 0.070 0.000 0.689 49 A CB 1.798 20.816 19.000 0.030 0.000 1.280 49 A HN 0.784 nan 8.150 nan 0.000 0.406 50 V N 0.924 120.867 119.914 0.050 0.000 3.049 50 V HA 0.641 4.761 4.120 -0.000 0.000 0.309 50 V C -0.367 175.758 176.094 0.051 0.000 1.148 50 V CA -0.427 61.899 62.300 0.044 0.000 0.990 50 V CB 1.859 33.687 31.823 0.008 0.000 1.039 50 V HN 1.153 nan 8.190 nan 0.000 0.430 51 E N 4.379 124.624 120.200 0.076 0.000 2.331 51 E HA 0.380 4.730 4.350 -0.000 0.000 0.272 51 E C -0.984 175.657 176.600 0.069 0.000 1.036 51 E CA -0.485 55.987 56.400 0.119 0.000 0.864 51 E CB 1.056 30.830 29.700 0.123 0.000 1.035 51 E HN 0.595 nan 8.360 nan 0.000 0.408 52 K N 4.902 125.335 120.400 0.054 0.000 2.575 52 K HA 0.284 4.604 4.320 -0.000 0.000 0.236 52 K C -0.702 175.922 176.600 0.040 0.000 0.976 52 K CA -0.477 55.827 56.287 0.028 0.000 0.985 52 K CB 1.083 33.580 32.500 -0.005 0.000 1.198 52 K HN 0.550 nan 8.250 nan 0.000 0.464 53 L N 4.420 125.676 121.223 0.055 0.000 2.513 53 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 53 L C 0.394 177.294 176.870 0.050 0.000 1.187 53 L CA 0.073 54.950 54.840 0.063 0.000 0.895 53 L CB 0.153 42.258 42.059 0.076 0.000 1.147 53 L HN 0.488 nan 8.230 nan 0.000 0.483 54 I N 3.701 124.303 120.570 0.053 0.000 2.243 54 I HA -0.003 4.167 4.170 -0.000 0.000 0.297 54 I C 1.328 177.472 176.117 0.045 0.000 1.161 54 I CA -0.092 61.232 61.300 0.040 0.000 1.298 54 I CB 0.510 38.533 38.000 0.039 0.000 1.475 54 I HN 0.706 nan 8.210 nan 0.000 0.561 55 T N 2.145 116.722 114.554 0.039 0.000 2.803 55 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 55 T C 0.845 175.564 174.700 0.032 0.000 1.052 55 T CA 1.202 63.324 62.100 0.037 0.000 1.136 55 T CB -0.028 68.860 68.868 0.033 0.000 0.864 55 T HN 0.634 nan 8.240 nan 0.000 0.467 56 S N -1.468 114.249 115.700 0.028 0.000 2.615 56 S HA 0.322 4.792 4.470 -0.000 0.000 0.268 56 S C -0.343 174.269 174.600 0.021 0.000 1.146 56 S CA -0.856 57.359 58.200 0.024 0.000 0.818 56 S CB 1.079 64.292 63.200 0.021 0.000 1.111 56 S HN -0.122 nan 8.310 nan 0.000 0.465 57 K N 1.320 121.731 120.400 0.019 0.000 2.432 57 K HA 0.203 4.523 4.320 -0.000 0.000 0.196 57 K C 1.617 178.225 176.600 0.012 0.000 1.038 57 K CA 0.347 56.644 56.287 0.016 0.000 0.986 57 K CB -0.343 32.166 32.500 0.016 0.000 0.782 57 K HN 0.574 nan 8.250 nan 0.000 0.485 58 L N 0.722 121.953 121.223 0.013 0.000 2.275 58 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 58 L C 0.690 177.566 176.870 0.010 0.000 1.119 58 L CA 0.124 54.971 54.840 0.011 0.000 0.790 58 L CB -0.187 41.879 42.059 0.012 0.000 0.919 58 L HN 0.062 nan 8.230 nan 0.000 0.443 59 L N 0.012 121.242 121.223 0.011 0.000 2.455 59 L HA 0.007 4.347 4.340 -0.000 0.000 0.272 59 L C -0.022 176.851 176.870 0.004 0.000 1.174 59 L CA 0.512 55.358 54.840 0.009 0.000 0.869 59 L CB 0.943 43.009 42.059 0.011 0.000 1.130 59 L HN -0.254 nan 8.230 nan 0.000 0.474 60 V N 6.792 126.708 119.914 0.002 0.000 2.508 60 V HA 0.172 4.292 4.120 -0.000 0.000 0.281 60 V C -1.830 174.261 176.094 -0.006 0.000 1.041 60 V CA -1.445 60.853 62.300 -0.002 0.000 1.016 60 V CB 0.579 32.400 31.823 -0.003 0.000 0.984 60 V HN 0.704 nan 8.190 nan 0.000 0.478 61 P HA 0.066 nan 4.420 nan 0.000 0.266 61 P C 0.263 177.552 177.300 -0.019 0.000 1.195 61 P CA 0.147 63.238 63.100 -0.016 0.000 0.768 61 P CB 0.225 31.915 31.700 -0.016 0.000 0.838 62 Q N 0.155 119.941 119.800 -0.024 0.000 2.439 62 Q HA -0.261 4.079 4.340 -0.000 0.000 0.247 62 Q C 0.771 176.756 176.000 -0.024 0.000 0.899 62 Q CA 1.207 56.996 55.803 -0.024 0.000 1.201 62 Q CB -1.362 27.361 28.738 -0.025 0.000 1.608 62 Q HN 0.562 nan 8.270 nan 0.000 0.563 63 K N 0.506 120.895 120.400 -0.019 0.000 2.190 63 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 63 K C 0.830 177.422 176.600 -0.015 0.000 1.045 63 K CA 0.228 56.503 56.287 -0.021 0.000 0.976 63 K CB 0.138 32.629 32.500 -0.015 0.000 0.849 63 K HN 0.266 nan 8.250 nan 0.000 0.468 64 N N 2.997 121.695 118.700 -0.003 0.000 3.103 64 N HA 0.014 4.754 4.740 -0.000 0.000 0.305 64 N C -0.298 175.220 175.510 0.015 0.000 1.232 64 N CA 0.106 53.161 53.050 0.008 0.000 1.190 64 N CB 0.141 38.637 38.487 0.016 0.000 1.461 64 N HN -0.133 nan 8.380 nan 0.000 0.538 65 V N 1.314 121.233 119.914 0.008 0.000 2.901 65 V HA -0.095 4.025 4.120 -0.000 0.000 0.307 65 V C 1.443 177.568 176.094 0.051 0.000 1.084 65 V CA 0.636 62.954 62.300 0.031 0.000 1.184 65 V CB 0.992 32.811 31.823 -0.006 0.000 0.941 65 V HN 0.456 nan 8.190 nan 0.000 0.493 66 K N 2.077 122.516 120.400 0.066 0.000 2.462 66 K HA 0.385 4.705 4.320 -0.000 0.000 0.201 66 K C 0.361 176.930 176.600 -0.051 0.000 1.268 66 K CA -0.135 56.152 56.287 -0.000 0.000 0.933 66 K CB 0.539 33.012 32.500 -0.045 0.000 1.162 66 K HN 0.483 nan 8.250 nan 0.000 0.527 67 I N 2.522 123.129 120.570 0.062 0.000 2.696 67 I HA -0.017 4.153 4.170 -0.000 0.000 0.284 67 I C -0.034 176.164 176.117 0.134 0.000 1.129 67 I CA 0.480 61.792 61.300 0.021 0.000 1.410 67 I CB 0.647 38.676 38.000 0.048 0.000 1.399 67 I HN 0.144 nan 8.210 nan 0.000 0.579 68 Q N 3.628 123.420 119.800 -0.014 0.000 2.397 68 Q HA 0.524 4.864 4.340 -0.000 0.000 0.275 68 Q C -1.228 174.655 176.000 -0.194 0.000 1.090 68 Q CA -0.694 55.120 55.803 0.019 0.000 0.809 68 Q CB 3.429 32.198 28.738 0.053 0.000 1.362 68 Q HN 0.494 nan 8.270 nan 0.000 0.431 69 V N 2.068 121.879 119.914 -0.171 0.000 2.612 69 V HA 0.570 4.690 4.120 -0.000 0.000 0.301 69 V C -1.053 174.912 176.094 -0.215 0.000 1.046 69 V CA -0.401 61.684 62.300 -0.359 0.000 0.946 69 V CB 1.758 33.438 31.823 -0.238 0.000 1.003 69 V HN 0.558 nan 8.190 nan 0.000 0.459 70 V N 6.861 126.604 119.914 -0.286 0.000 2.444 70 V HA 0.457 4.577 4.120 -0.000 0.000 0.294 70 V C 0.398 176.367 176.094 -0.209 0.000 1.022 70 V CA 0.285 62.417 62.300 -0.279 0.000 0.850 70 V CB 0.888 32.398 31.823 -0.522 0.000 0.992 70 V HN 1.208 nan 8.190 nan 0.000 0.426 71 D N 3.519 123.855 120.400 -0.106 0.000 4.089 71 D HA -0.249 4.391 4.640 -0.000 0.000 0.141 71 D C 0.989 177.300 176.300 0.019 0.000 0.858 71 D CA 2.043 56.030 54.000 -0.022 0.000 1.094 71 D CB -0.022 40.806 40.800 0.046 0.000 0.550 71 D HN 0.631 nan 8.370 nan 0.000 0.562 72 R N -1.082 119.477 120.500 0.098 0.000 2.582 72 R HA 0.089 4.429 4.340 -0.000 0.000 0.285 72 R C 0.812 177.223 176.300 0.185 0.000 0.940 72 R CA 0.544 56.704 56.100 0.099 0.000 1.072 72 R CB 0.365 30.690 30.300 0.042 0.000 1.527 72 R HN 0.440 nan 8.270 nan 0.000 0.538 73 H N -0.906 118.143 119.070 -0.036 0.000 2.662 73 H HA 0.414 4.970 4.556 -0.000 0.000 0.268 73 H C -0.194 175.128 175.328 -0.010 0.000 1.152 73 H CA -0.484 55.564 56.048 0.000 0.000 1.072 73 H CB 0.091 29.847 29.762 -0.011 0.000 1.660 73 H HN -0.013 nan 8.280 nan 0.000 0.584 74 I N 0.952 121.383 120.570 -0.231 0.000 2.533 74 I HA 0.496 4.666 4.170 -0.000 0.000 0.290 74 I C 0.003 175.892 176.117 -0.380 0.000 1.056 74 I CA -1.091 59.989 61.300 -0.366 0.000 1.057 74 I CB 2.497 40.078 38.000 -0.698 0.000 1.240 74 I HN 0.283 nan 8.210 nan 0.000 0.423 75 G N 4.362 112.981 108.800 -0.302 0.000 2.388 75 G HA2 0.614 4.574 3.960 -0.000 0.000 0.330 75 G HA3 0.614 4.574 3.960 -0.000 0.000 0.330 75 G C -1.310 173.157 174.900 -0.722 0.000 1.142 75 G CA -0.260 44.449 45.100 -0.651 0.000 0.908 75 G HN 0.628 nan 8.290 nan 0.000 0.473 76 C N 0.908 119.881 119.300 -0.545 0.000 2.535 76 C HA 0.747 5.207 4.460 -0.000 0.000 0.319 76 C C -0.273 174.555 174.990 -0.270 0.000 1.171 76 C CA -0.630 58.229 59.018 -0.265 0.000 1.394 76 C CB 0.830 28.541 27.740 -0.048 0.000 1.990 76 C HN 0.625 nan 8.230 nan 0.000 0.466 77 V N 4.843 124.635 119.914 -0.205 0.000 2.888 77 V HA 0.872 4.992 4.120 -0.000 0.000 0.309 77 V C -1.717 174.300 176.094 -0.129 0.000 1.114 77 V CA -0.328 61.797 62.300 -0.291 0.000 0.940 77 V CB 2.168 33.903 31.823 -0.146 0.000 1.021 77 V HN 0.906 nan 8.190 nan 0.000 0.426 78 Y N 1.829 122.147 120.300 0.030 0.000 2.625 78 Y HA 0.871 5.421 4.550 -0.000 0.000 0.338 78 Y C -0.540 175.388 175.900 0.048 0.000 1.123 78 Y CA -1.251 56.873 58.100 0.039 0.000 1.046 78 Y CB 1.549 40.019 38.460 0.017 0.000 1.299 78 Y HN 0.403 nan 8.280 nan 0.000 0.464 79 S N 0.456 116.298 115.700 0.236 0.000 2.500 79 S HA 0.907 5.377 4.470 -0.000 0.000 0.301 79 S C 0.126 174.839 174.600 0.189 0.000 1.092 79 S CA -0.139 58.163 58.200 0.169 0.000 1.030 79 S CB 1.374 64.641 63.200 0.113 0.000 1.031 79 S HN 1.608 nan 8.310 nan 0.000 0.483 80 G N 1.339 110.239 108.800 0.166 0.000 2.233 80 G HA2 0.005 3.965 3.960 -0.000 0.000 0.162 80 G HA3 0.005 3.965 3.960 -0.000 0.000 0.162 80 G C -1.651 173.328 174.900 0.132 0.000 1.327 80 G CA -1.104 44.078 45.100 0.137 0.000 1.187 80 G HN 0.644 nan 8.290 nan 0.000 0.479 81 L N 2.559 123.849 121.223 0.112 0.000 2.407 81 L HA 0.235 4.575 4.340 -0.000 0.000 0.282 81 L C 1.952 178.885 176.870 0.104 0.000 1.110 81 L CA -0.928 53.968 54.840 0.094 0.000 0.863 81 L CB 0.566 42.670 42.059 0.075 0.000 1.207 81 L HN 0.428 nan 8.230 nan 0.000 0.454 82 I N 4.499 125.153 120.570 0.140 0.000 2.091 82 I HA -0.187 3.983 4.170 -0.000 0.000 0.239 82 I C -0.061 176.114 176.117 0.097 0.000 1.061 82 I CA 1.605 63.027 61.300 0.203 0.000 1.317 82 I CB -2.086 36.031 38.000 0.194 0.000 1.031 82 I HN 0.468 nan 8.210 nan 0.000 0.401 83 P HA -0.157 nan 4.420 nan 0.000 0.216 83 P C 1.126 178.446 177.300 0.035 0.000 1.153 83 P CA 1.647 64.782 63.100 0.059 0.000 0.858 83 P CB -0.024 31.713 31.700 0.062 0.000 0.789 84 D N -1.275 119.146 120.400 0.036 0.000 2.149 84 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 84 D C 2.180 178.406 176.300 -0.123 0.000 0.990 84 D CA 1.630 55.690 54.000 0.100 0.000 0.839 84 D CB -1.067 39.850 40.800 0.194 0.000 0.948 84 D HN 0.148 nan 8.370 nan 0.000 0.460 85 G N 0.228 108.776 108.800 -0.420 0.000 2.404 85 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 85 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 85 G C 1.664 176.076 174.900 -0.813 0.000 1.174 85 G CA 0.318 44.714 45.100 -1.173 0.000 0.780 85 G HN 0.177 nan 8.290 nan 0.000 0.537 86 R N -0.602 119.679 120.500 -0.366 0.000 2.096 86 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 86 R C 2.315 178.572 176.300 -0.071 0.000 1.139 86 R CA 1.720 57.771 56.100 -0.082 0.000 0.952 86 R CB -0.605 29.719 30.300 0.041 0.000 0.854 86 R HN 0.591 nan 8.270 nan 0.000 0.436 87 H N 0.509 119.519 119.070 -0.101 0.000 2.319 87 H HA -0.161 4.394 4.556 -0.000 0.000 0.297 87 H C 1.920 177.187 175.328 -0.101 0.000 1.097 87 H CA 1.901 57.938 56.048 -0.017 0.000 1.285 87 H CB -0.182 29.655 29.762 0.125 0.000 1.368 87 H HN 0.078 nan 8.280 nan 0.000 0.495 88 L N -0.152 120.954 121.223 -0.196 0.000 2.127 88 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 88 L C 2.184 178.870 176.870 -0.307 0.000 1.089 88 L CA 1.136 55.744 54.840 -0.387 0.000 0.757 88 L CB -0.380 41.278 42.059 -0.668 0.000 0.899 88 L HN 0.271 nan 8.230 nan 0.000 0.434 89 V N -0.483 119.295 119.914 -0.226 0.000 2.488 89 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 89 V C 2.129 178.141 176.094 -0.136 0.000 1.046 89 V CA 1.870 64.093 62.300 -0.129 0.000 1.053 89 V CB -0.774 31.033 31.823 -0.028 0.000 0.679 89 V HN 0.539 nan 8.190 nan 0.000 0.458 90 N N 0.308 118.910 118.700 -0.164 0.000 2.061 90 N HA -0.278 4.462 4.740 -0.000 0.000 0.193 90 N C 2.035 177.413 175.510 -0.221 0.000 1.030 90 N CA 1.538 54.486 53.050 -0.169 0.000 0.856 90 N CB -0.196 38.180 38.487 -0.184 0.000 1.023 90 N HN 0.260 nan 8.380 nan 0.000 0.424 91 R N 1.081 121.378 120.500 -0.338 0.000 2.081 91 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 91 R C 2.174 178.305 176.300 -0.282 0.000 1.131 91 R CA 1.628 57.473 56.100 -0.426 0.000 0.960 91 R CB -0.964 28.856 30.300 -0.799 0.000 0.856 91 R HN 0.234 nan 8.270 nan 0.000 0.436 92 G N 0.269 108.947 108.800 -0.203 0.000 2.446 92 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 92 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 92 G C 1.394 176.332 174.900 0.063 0.000 1.168 92 G CA 0.949 46.065 45.100 0.027 0.000 0.771 92 G HN 0.351 nan 8.290 nan 0.000 0.551 93 R N 0.482 120.960 120.500 -0.038 0.000 2.080 93 R HA -0.086 4.254 4.340 -0.000 0.000 0.236 93 R C 2.613 178.888 176.300 -0.041 0.000 1.137 93 R CA 1.708 57.775 56.100 -0.054 0.000 0.943 93 R CB -0.453 29.808 30.300 -0.067 0.000 0.846 93 R HN 0.487 nan 8.270 nan 0.000 0.431 94 E N 0.292 120.451 120.200 -0.069 0.000 2.085 94 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 94 E C 1.936 178.517 176.600 -0.033 0.000 0.994 94 E CA 1.296 57.658 56.400 -0.063 0.000 0.801 94 E CB -0.045 29.593 29.700 -0.103 0.000 0.743 94 E HN 0.329 nan 8.360 nan 0.000 0.453 95 E N 0.332 120.511 120.200 -0.035 0.000 2.208 95 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 95 E C 1.790 178.450 176.600 0.100 0.000 0.988 95 E CA 0.851 57.260 56.400 0.015 0.000 0.828 95 E CB 0.036 29.715 29.700 -0.035 0.000 0.763 95 E HN 0.271 nan 8.360 nan 0.000 0.478 96 A N 0.851 123.721 122.820 0.085 0.000 1.855 96 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 96 A C 2.403 180.060 177.584 0.122 0.000 1.191 96 A CA 1.611 53.703 52.037 0.092 0.000 0.613 96 A CB -1.065 17.928 19.000 -0.011 0.000 0.829 96 A HN 0.358 nan 8.150 nan 0.000 0.442 97 A N -0.217 122.637 122.820 0.058 0.000 1.859 97 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 97 A C 2.536 180.152 177.584 0.053 0.000 1.198 97 A CA 2.863 54.925 52.037 0.041 0.000 0.629 97 A CB -1.386 17.616 19.000 0.004 0.000 0.830 97 A HN 0.885 nan 8.150 nan 0.000 0.446 98 S N -1.571 114.156 115.700 0.046 0.000 2.389 98 S HA -0.260 4.210 4.470 -0.000 0.000 0.231 98 S C 1.799 176.425 174.600 0.043 0.000 1.052 98 S CA 2.112 60.326 58.200 0.023 0.000 1.053 98 S CB -0.604 62.614 63.200 0.031 0.000 0.886 98 S HN 0.596 nan 8.310 nan 0.000 0.456 99 F N 1.533 121.500 119.950 0.029 0.000 2.146 99 F HA 0.128 4.655 4.527 -0.000 0.000 0.298 99 F C 2.360 178.229 175.800 0.115 0.000 1.096 99 F CA 1.768 59.846 58.000 0.129 0.000 1.275 99 F CB -0.325 38.784 39.000 0.183 0.000 1.008 99 F HN 0.162 nan 8.300 nan 0.000 0.480 100 K N 0.426 120.973 120.400 0.245 0.000 2.025 100 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 100 K C 2.301 178.887 176.600 -0.023 0.000 1.049 100 K CA 1.438 57.807 56.287 0.136 0.000 0.933 100 K CB -0.206 32.361 32.500 0.110 0.000 0.714 100 K HN 0.153 nan 8.250 nan 0.000 0.438 101 K N 0.629 120.996 120.400 -0.056 0.000 2.020 101 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 101 K C 2.063 178.548 176.600 -0.193 0.000 1.050 101 K CA 1.662 57.888 56.287 -0.101 0.000 0.929 101 K CB -0.166 32.279 32.500 -0.092 0.000 0.714 101 K HN 0.084 nan 8.250 nan 0.000 0.443 102 L N -0.160 120.852 121.223 -0.351 0.000 2.240 102 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 102 L C 0.979 177.440 176.870 -0.681 0.000 1.106 102 L CA 1.459 55.945 54.840 -0.590 0.000 0.793 102 L CB 0.027 41.558 42.059 -0.880 0.000 0.927 102 L HN 0.237 nan 8.230 nan 0.000 0.446 103 Y N -1.846 118.271 120.300 -0.305 0.000 2.500 103 Y HA 0.237 4.787 4.550 -0.000 0.000 0.246 103 Y C 1.711 177.524 175.900 -0.145 0.000 1.146 103 Y CA -0.067 57.851 58.100 -0.303 0.000 1.230 103 Y CB 0.183 38.268 38.460 -0.624 0.000 1.214 103 Y HN 0.083 nan 8.280 nan 0.000 0.526 104 K N -0.115 120.296 120.400 0.019 0.000 6.211 104 K HA -0.251 4.068 4.320 -0.000 0.000 0.464 104 K C 0.516 177.159 176.600 0.072 0.000 0.365 104 K CA 2.013 58.319 56.287 0.033 0.000 1.948 104 K CB -1.745 30.769 32.500 0.024 0.000 0.668 104 K HN 0.273 nan 8.250 nan 0.000 0.711 105 T N 3.048 117.674 114.554 0.120 0.000 2.918 105 T HA 0.380 4.730 4.350 -0.000 0.000 0.302 105 T C -2.591 172.232 174.700 0.205 0.000 1.045 105 T CA -1.443 60.736 62.100 0.133 0.000 1.114 105 T CB 0.711 69.669 68.868 0.150 0.000 0.965 105 T HN 0.269 nan 8.240 nan 0.000 0.540 106 P HA 0.175 nan 4.420 nan 0.000 0.271 106 P C 0.153 177.484 177.300 0.051 0.000 1.218 106 P CA -0.440 62.643 63.100 -0.028 0.000 0.780 106 P CB 0.364 31.823 31.700 -0.402 0.000 0.901 107 I N 4.253 124.846 120.570 0.038 0.000 2.752 107 I HA -0.001 4.169 4.170 -0.000 0.000 0.286 107 I C -2.039 174.009 176.117 -0.115 0.000 1.180 107 I CA -1.694 59.418 61.300 -0.314 0.000 1.404 107 I CB 0.125 37.922 38.000 -0.337 0.000 1.389 107 I HN 0.229 nan 8.210 nan 0.000 0.549 108 P HA -0.019 nan 4.420 nan 0.000 0.267 108 P C 0.770 177.976 177.300 -0.156 0.000 1.200 108 P CA -0.257 62.766 63.100 -0.128 0.000 0.772 108 P CB 0.473 32.075 31.700 -0.164 0.000 0.855 109 I N 3.913 124.386 120.570 -0.162 0.000 2.179 109 I HA -0.132 4.038 4.170 -0.000 0.000 0.242 109 I C -0.782 175.212 176.117 -0.205 0.000 1.088 109 I CA 1.830 63.059 61.300 -0.119 0.000 1.357 109 I CB -3.003 34.986 38.000 -0.019 0.000 1.051 109 I HN 0.346 nan 8.210 nan 0.000 0.409 110 P HA -0.150 nan 4.420 nan 0.000 0.215 110 P C 1.818 178.953 177.300 -0.275 0.000 1.157 110 P CA 2.315 65.271 63.100 -0.240 0.000 0.874 110 P CB -0.019 31.633 31.700 -0.080 0.000 0.790 111 A N -1.149 121.546 122.820 -0.208 0.000 1.908 111 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 111 A C 2.143 179.600 177.584 -0.211 0.000 1.181 111 A CA 1.605 53.520 52.037 -0.203 0.000 0.627 111 A CB -1.876 16.951 19.000 -0.288 0.000 0.818 111 A HN 0.157 nan 8.150 nan 0.000 0.445 112 F N 1.186 120.922 119.950 -0.357 0.000 2.095 112 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 112 F C 2.505 178.063 175.800 -0.403 0.000 1.104 112 F CA 1.119 58.911 58.000 -0.346 0.000 1.232 112 F CB -0.799 38.014 39.000 -0.312 0.000 0.987 112 F HN 0.266 nan 8.300 nan 0.000 0.475 113 A N 0.093 122.570 122.820 -0.571 0.000 1.859 113 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 113 A C 2.034 179.095 177.584 -0.873 0.000 1.198 113 A CA 2.281 53.822 52.037 -0.827 0.000 0.629 113 A CB -1.536 16.690 19.000 -1.290 0.000 0.830 113 A HN 0.497 nan 8.150 nan 0.000 0.446 114 D N -1.085 118.935 120.400 -0.633 0.000 2.158 114 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 114 D C 2.125 178.313 176.300 -0.187 0.000 0.995 114 D CA 1.214 55.073 54.000 -0.235 0.000 0.846 114 D CB -0.062 40.720 40.800 -0.029 0.000 0.941 114 D HN 0.229 nan 8.370 nan 0.000 0.456 115 R N -0.137 120.195 120.500 -0.280 0.000 2.096 115 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 115 R C 2.461 178.599 176.300 -0.271 0.000 1.127 115 R CA 0.462 56.432 56.100 -0.217 0.000 0.968 115 R CB -0.839 29.330 30.300 -0.218 0.000 0.861 115 R HN 0.376 nan 8.270 nan 0.000 0.440 116 L N -0.563 120.348 121.223 -0.520 0.000 2.027 116 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 116 L C 2.487 179.256 176.870 -0.169 0.000 1.074 116 L CA 1.536 56.085 54.840 -0.485 0.000 0.745 116 L CB -1.092 40.432 42.059 -0.892 0.000 0.898 116 L HN 0.295 nan 8.230 nan 0.000 0.433 117 G N -0.621 108.115 108.800 -0.106 0.000 2.514 117 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 117 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 117 G C 1.379 176.351 174.900 0.120 0.000 1.198 117 G CA 0.403 45.594 45.100 0.153 0.000 0.780 117 G HN 0.327 nan 8.290 nan 0.000 0.565 118 Q N -0.669 119.194 119.800 0.104 0.000 2.197 118 Q HA -0.190 4.150 4.340 -0.000 0.000 0.207 118 Q C 2.216 178.327 176.000 0.185 0.000 0.984 118 Q CA 1.460 57.332 55.803 0.115 0.000 0.869 118 Q CB -0.432 28.363 28.738 0.094 0.000 0.906 118 Q HN 0.698 nan 8.270 nan 0.000 0.426 119 Y N 0.780 121.114 120.300 0.056 0.000 2.286 119 Y HA -0.126 4.424 4.550 -0.000 0.000 0.293 119 Y C 2.192 178.268 175.900 0.293 0.000 1.124 119 Y CA 0.637 58.826 58.100 0.149 0.000 1.178 119 Y CB -0.073 38.423 38.460 0.061 0.000 1.010 119 Y HN -0.174 nan 8.280 nan 0.000 0.536 120 V N 0.561 120.610 119.914 0.225 0.000 2.270 120 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 120 V C 2.455 178.658 176.094 0.182 0.000 1.043 120 V CA 2.174 64.628 62.300 0.258 0.000 1.014 120 V CB -0.740 31.196 31.823 0.189 0.000 0.645 120 V HN 0.370 nan 8.190 nan 0.000 0.447 121 Q N 0.312 120.182 119.800 0.117 0.000 2.197 121 Q HA -0.256 4.084 4.340 -0.000 0.000 0.207 121 Q C 2.171 178.176 176.000 0.009 0.000 0.984 121 Q CA 2.206 58.039 55.803 0.050 0.000 0.869 121 Q CB -0.326 28.430 28.738 0.030 0.000 0.906 121 Q HN 0.633 nan 8.270 nan 0.000 0.426 122 A N -0.440 122.409 122.820 0.048 0.000 2.015 122 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 122 A C 1.187 178.701 177.584 -0.117 0.000 1.163 122 A CA 1.322 53.349 52.037 -0.018 0.000 0.646 122 A CB -0.627 18.420 19.000 0.078 0.000 0.806 122 A HN 0.451 nan 8.150 nan 0.000 0.448 123 H N -0.455 118.521 119.070 -0.157 0.000 2.547 123 H HA 0.121 4.677 4.556 -0.000 0.000 0.274 123 H C 1.420 176.630 175.328 -0.198 0.000 1.024 123 H CA 1.259 57.176 56.048 -0.217 0.000 1.155 123 H CB 0.076 29.596 29.762 -0.405 0.000 1.344 123 H HN 0.574 nan 8.280 nan 0.000 0.598 124 T N -3.191 111.285 114.554 -0.131 0.000 3.145 124 T HA 0.195 4.545 4.350 -0.000 0.000 0.281 124 T C 1.092 175.625 174.700 -0.278 0.000 1.003 124 T CA -0.171 61.836 62.100 -0.156 0.000 0.901 124 T CB -0.149 68.661 68.868 -0.095 0.000 1.112 124 T HN 0.229 nan 8.240 nan 0.000 0.535 125 L N -0.231 120.721 121.223 -0.452 0.000 2.638 125 L HA 0.475 4.815 4.340 -0.000 0.000 0.232 125 L C -0.583 175.761 176.870 -0.878 0.000 1.099 125 L CA -0.142 54.255 54.840 -0.738 0.000 0.883 125 L CB 0.314 41.740 42.059 -1.054 0.000 1.136 125 L HN 0.279 nan 8.230 nan 0.000 0.492 126 Y N -1.179 119.024 120.300 -0.161 0.000 2.553 126 Y HA 0.198 4.748 4.550 -0.000 0.000 0.347 126 Y C 0.759 176.575 175.900 -0.141 0.000 1.019 126 Y CA -1.714 56.298 58.100 -0.147 0.000 1.032 126 Y CB 0.710 39.076 38.460 -0.157 0.000 1.284 126 Y HN -0.047 nan 8.280 nan 0.000 0.466 127 N N -0.765 117.953 118.700 0.030 0.000 2.314 127 N HA -0.036 4.704 4.740 -0.000 0.000 0.200 127 N C 0.123 175.621 175.510 -0.020 0.000 1.135 127 N CA 0.591 53.629 53.050 -0.020 0.000 0.835 127 N CB 0.200 38.668 38.487 -0.031 0.000 0.989 127 N HN 0.520 nan 8.380 nan 0.000 0.478 128 S N -0.522 115.173 115.700 -0.008 0.000 2.540 128 S HA 0.188 4.658 4.470 -0.000 0.000 0.218 128 S C 0.589 175.152 174.600 -0.063 0.000 0.977 128 S CA -0.353 57.821 58.200 -0.042 0.000 0.918 128 S CB -0.125 63.037 63.200 -0.063 0.000 0.806 128 S HN 0.253 nan 8.310 nan 0.000 0.496 129 V N -0.451 119.423 119.914 -0.068 0.000 3.007 129 V HA 0.759 4.879 4.120 -0.000 0.000 0.311 129 V C -0.795 175.242 176.094 -0.096 0.000 1.120 129 V CA -1.561 60.676 62.300 -0.104 0.000 0.980 129 V CB 1.872 33.575 31.823 -0.200 0.000 1.033 129 V HN 0.487 nan 8.190 nan 0.000 0.429 130 R N 1.886 122.323 120.500 -0.105 0.000 2.604 130 R HA 0.804 5.144 4.340 -0.000 0.000 0.287 130 R C -2.829 173.368 176.300 -0.171 0.000 0.970 130 R CA -1.739 54.297 56.100 -0.106 0.000 0.946 130 R CB 1.370 31.622 30.300 -0.081 0.000 1.127 130 R HN 0.499 nan 8.270 nan 0.000 0.473 131 P HA 0.008 nan 4.420 nan 0.000 0.274 131 P C -0.902 176.222 177.300 -0.292 0.000 1.264 131 P CA -0.158 62.833 63.100 -0.182 0.000 0.795 131 P CB 0.294 31.966 31.700 -0.047 0.000 1.064 132 F N -0.802 119.110 119.950 -0.062 0.000 2.412 132 F HA 0.347 4.874 4.527 -0.000 0.000 0.348 132 F C 1.684 177.465 175.800 -0.031 0.000 1.102 132 F CA 0.106 58.054 58.000 -0.086 0.000 1.196 132 F CB 0.441 39.370 39.000 -0.118 0.000 1.144 132 F HN 0.243 nan 8.300 nan 0.000 0.541 133 G N 2.857 111.763 108.800 0.176 0.000 3.639 133 G HA2 0.443 4.403 3.960 -0.000 0.000 0.279 133 G HA3 0.443 4.403 3.960 -0.000 0.000 0.279 133 G C -0.842 174.131 174.900 0.123 0.000 1.312 133 G CA -0.074 45.099 45.100 0.122 0.000 1.355 133 G HN 0.539 nan 8.290 nan 0.000 0.595 134 V N -4.178 115.814 119.914 0.131 0.000 3.178 134 V HA 0.829 4.949 4.120 -0.000 0.000 0.302 134 V C -0.622 175.536 176.094 0.106 0.000 1.262 134 V CA -1.075 61.288 62.300 0.105 0.000 1.030 134 V CB 1.688 33.525 31.823 0.024 0.000 1.074 134 V HN -0.016 nan 8.190 nan 0.000 0.438 135 S N 0.642 116.421 115.700 0.132 0.000 2.503 135 S HA 0.850 5.320 4.470 -0.000 0.000 0.301 135 S C -0.361 174.340 174.600 0.168 0.000 1.087 135 S CA -0.393 57.883 58.200 0.128 0.000 1.042 135 S CB 1.873 65.142 63.200 0.116 0.000 1.043 135 S HN 1.014 nan 8.310 nan 0.000 0.489 136 T N 3.157 117.817 114.554 0.177 0.000 2.848 136 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 136 T C -0.600 174.257 174.700 0.261 0.000 0.995 136 T CA -0.368 61.889 62.100 0.261 0.000 0.970 136 T CB 0.661 69.683 68.868 0.257 0.000 0.976 136 T HN 0.431 nan 8.240 nan 0.000 0.441 137 I N 4.901 125.592 120.570 0.201 0.000 2.378 137 I HA 0.664 4.834 4.170 -0.000 0.000 0.291 137 I C -0.708 175.505 176.117 0.160 0.000 0.992 137 I CA -0.854 60.505 61.300 0.098 0.000 1.154 137 I CB 0.847 38.909 38.000 0.103 0.000 1.315 137 I HN 0.660 nan 8.210 nan 0.000 0.448 138 F N 3.615 123.625 119.950 0.099 0.000 2.741 138 F HA 0.975 5.502 4.527 -0.000 0.000 0.313 138 F C -0.240 175.728 175.800 0.279 0.000 1.153 138 F CA -0.699 57.285 58.000 -0.027 0.000 0.931 138 F CB 1.455 40.470 39.000 0.025 0.000 1.335 138 F HN 0.622 nan 8.300 nan 0.000 0.460 139 G N -0.737 108.328 108.800 0.442 0.000 2.317 139 G HA2 0.662 4.622 3.960 -0.000 0.000 0.293 139 G HA3 0.662 4.622 3.960 -0.000 0.000 0.293 139 G C -0.987 174.160 174.900 0.413 0.000 1.287 139 G CA 0.112 45.506 45.100 0.489 0.000 0.850 139 G HN 2.117 nan 8.290 nan 0.000 0.515 140 G N -2.385 106.600 108.800 0.309 0.000 2.356 140 G HA2 0.618 4.578 3.960 -0.000 0.000 0.281 140 G HA3 0.618 4.578 3.960 -0.000 0.000 0.281 140 G C -1.759 173.244 174.900 0.171 0.000 1.246 140 G CA 0.483 45.695 45.100 0.187 0.000 0.889 140 G HN 1.622 nan 8.290 nan 0.000 0.486 141 V N 1.687 121.683 119.914 0.136 0.000 2.555 141 V HA 0.737 4.857 4.120 -0.000 0.000 0.302 141 V C -0.635 175.600 176.094 0.236 0.000 1.038 141 V CA -0.199 62.202 62.300 0.167 0.000 0.887 141 V CB 1.427 33.308 31.823 0.097 0.000 0.991 141 V HN 1.167 nan 8.190 nan 0.000 0.434 142 D N 2.078 122.617 120.400 0.233 0.000 2.798 142 D HA 0.258 4.898 4.640 -0.000 0.000 0.308 142 D C 0.896 177.284 176.300 0.148 0.000 1.187 142 D CA -0.847 53.279 54.000 0.210 0.000 1.033 142 D CB 0.904 41.821 40.800 0.195 0.000 1.445 142 D HN 0.205 nan 8.370 nan 0.000 0.550 143 K N -0.523 119.945 120.400 0.114 0.000 2.207 143 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 143 K C -0.214 176.440 176.600 0.090 0.000 1.046 143 K CA 1.882 58.220 56.287 0.085 0.000 0.929 143 K CB -0.626 31.918 32.500 0.073 0.000 0.720 143 K HN 0.646 nan 8.250 nan 0.000 0.463 144 N N -1.206 117.573 118.700 0.132 0.000 2.664 144 N HA 0.280 5.020 4.740 -0.000 0.000 0.287 144 N C -0.291 175.291 175.510 0.120 0.000 1.869 144 N CA 0.132 53.252 53.050 0.115 0.000 0.832 144 N CB 0.751 39.301 38.487 0.104 0.000 1.293 144 N HN 0.266 nan 8.380 nan 0.000 0.498 145 G N -0.778 108.071 108.800 0.083 0.000 2.371 145 G HA2 0.483 4.443 3.960 -0.000 0.000 0.663 145 G HA3 0.483 4.443 3.960 -0.000 0.000 0.663 145 G C -1.581 173.277 174.900 -0.071 0.000 1.311 145 G CA -0.490 44.586 45.100 -0.042 0.000 0.985 145 G HN 0.674 nan 8.290 nan 0.000 0.566 146 A N -0.256 122.441 122.820 -0.205 0.000 2.295 146 A HA 0.926 5.246 4.320 -0.000 0.000 0.318 146 A C -0.409 176.961 177.584 -0.357 0.000 1.134 146 A CA -0.191 51.774 52.037 -0.120 0.000 0.827 146 A CB 1.038 19.986 19.000 -0.085 0.000 1.136 146 A HN 1.345 nan 8.150 nan 0.000 0.493 147 H N -0.351 118.762 119.070 0.071 0.000 2.966 147 H HA 0.532 5.088 4.556 -0.000 0.000 0.347 147 H C -1.277 174.090 175.328 0.065 0.000 1.048 147 H CA -0.390 55.700 56.048 0.069 0.000 1.295 147 H CB 1.587 31.496 29.762 0.245 0.000 1.744 147 H HN 0.572 nan 8.280 nan 0.000 0.513 148 L N 3.418 124.638 121.223 -0.005 0.000 2.346 148 L HA 0.584 4.924 4.340 -0.000 0.000 0.276 148 L C -1.696 174.987 176.870 -0.312 0.000 1.006 148 L CA -0.501 54.325 54.840 -0.025 0.000 0.817 148 L CB 0.680 42.725 42.059 -0.024 0.000 1.272 148 L HN 0.622 nan 8.230 nan 0.000 0.421 149 Y N 4.219 124.327 120.300 -0.319 0.000 2.562 149 Y HA 0.666 5.216 4.550 -0.000 0.000 0.345 149 Y C -0.483 175.008 175.900 -0.681 0.000 1.045 149 Y CA -0.621 57.146 58.100 -0.556 0.000 1.028 149 Y CB 2.296 40.070 38.460 -1.143 0.000 1.297 149 Y HN 0.598 nan 8.280 nan 0.000 0.463 150 M N 3.971 123.385 119.600 -0.311 0.000 2.393 150 M HA 0.655 5.135 4.480 -0.000 0.000 0.299 150 M C -2.379 173.969 176.300 0.080 0.000 1.103 150 M CA -0.958 54.209 55.300 -0.221 0.000 0.910 150 M CB 1.857 34.148 32.600 -0.517 0.000 1.659 150 M HN 0.678 nan 8.290 nan 0.000 0.445 151 L N 4.209 125.541 121.223 0.181 0.000 2.365 151 L HA 0.645 4.985 4.340 -0.000 0.000 0.273 151 L C -1.082 175.885 176.870 0.162 0.000 1.000 151 L CA -0.067 54.913 54.840 0.234 0.000 0.819 151 L CB 1.816 44.038 42.059 0.271 0.000 1.284 151 L HN 0.655 nan 8.230 nan 0.000 0.418 152 E N 4.331 124.623 120.200 0.152 0.000 2.232 152 E HA 0.404 4.754 4.350 -0.000 0.000 0.265 152 E C -2.228 174.445 176.600 0.122 0.000 1.001 152 E CA -2.115 54.363 56.400 0.130 0.000 0.870 152 E CB 0.685 30.465 29.700 0.132 0.000 1.175 152 E HN 0.402 nan 8.360 nan 0.000 0.407 153 P HA -0.152 nan 4.420 nan 0.000 0.221 153 P C 1.213 178.578 177.300 0.108 0.000 1.145 153 P CA 1.508 64.691 63.100 0.137 0.000 0.795 153 P CB 0.189 31.960 31.700 0.118 0.000 0.775 154 S N -2.112 113.638 115.700 0.083 0.000 2.522 154 S HA 0.149 4.619 4.470 -0.000 0.000 0.227 154 S C 1.714 176.344 174.600 0.050 0.000 0.986 154 S CA 0.737 58.971 58.200 0.055 0.000 0.929 154 S CB -1.118 62.111 63.200 0.048 0.000 0.769 154 S HN 0.269 nan 8.310 nan 0.000 0.529 155 G N 0.488 109.333 108.800 0.075 0.000 2.175 155 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 155 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 155 G C 0.100 175.012 174.900 0.020 0.000 0.982 155 G CA 0.206 45.351 45.100 0.075 0.000 0.641 155 G HN 0.875 nan 8.290 nan 0.000 0.527 156 S N 0.290 115.980 115.700 -0.018 0.000 2.565 156 S HA 0.714 5.184 4.470 -0.000 0.000 0.276 156 S C -0.163 174.392 174.600 -0.074 0.000 1.326 156 S CA 0.413 58.508 58.200 -0.174 0.000 1.045 156 S CB 0.467 63.633 63.200 -0.057 0.000 0.918 156 S HN 1.628 nan 8.310 nan 0.000 0.505 157 Y N 1.072 121.170 120.300 -0.337 0.000 2.624 157 Y HA 0.804 5.354 4.550 -0.000 0.000 0.334 157 Y C -1.790 173.953 175.900 -0.262 0.000 1.155 157 Y CA -1.901 56.138 58.100 -0.102 0.000 1.046 157 Y CB 0.227 38.707 38.460 0.034 0.000 1.316 157 Y HN 0.700 nan 8.280 nan 0.000 0.457 158 W N 0.175 121.870 121.300 0.658 0.000 2.959 158 W HA 0.678 5.338 4.660 -0.000 0.000 0.358 158 W C -0.281 176.520 176.519 0.469 0.000 1.228 158 W CA -1.307 56.352 57.345 0.522 0.000 1.183 158 W CB 1.721 31.340 29.460 0.265 0.000 1.467 158 W HN 0.926 nan 8.180 nan 0.000 0.578 159 G N 0.606 109.647 108.800 0.402 0.000 2.372 159 G HA2 0.540 4.500 3.960 -0.000 0.000 0.283 159 G HA3 0.540 4.500 3.960 -0.000 0.000 0.283 159 G C -1.943 173.032 174.900 0.125 0.000 1.177 159 G CA -0.072 44.989 45.100 -0.065 0.000 0.842 159 G HN 0.271 nan 8.290 nan 0.000 0.503 160 Y N 0.230 120.416 120.300 -0.191 0.000 2.485 160 Y HA 0.386 4.936 4.550 -0.000 0.000 0.345 160 Y C 1.338 177.179 175.900 -0.099 0.000 0.998 160 Y CA -1.299 56.744 58.100 -0.095 0.000 1.059 160 Y CB 2.677 41.107 38.460 -0.051 0.000 1.234 160 Y HN 0.535 nan 8.280 nan 0.000 0.461 161 K N 1.112 121.536 120.400 0.040 0.000 2.186 161 K HA 0.277 4.597 4.320 -0.000 0.000 0.202 161 K C 0.514 177.135 176.600 0.035 0.000 1.052 161 K CA 0.795 57.083 56.287 0.002 0.000 0.965 161 K CB 0.359 32.844 32.500 -0.026 0.000 0.746 161 K HN 0.828 nan 8.250 nan 0.000 0.457 162 G N -0.474 108.391 108.800 0.108 0.000 2.646 162 G HA2 0.664 4.624 3.960 -0.000 0.000 0.291 162 G HA3 0.664 4.624 3.960 -0.000 0.000 0.291 162 G C -1.955 173.076 174.900 0.217 0.000 1.445 162 G CA -0.352 44.807 45.100 0.099 0.000 0.814 162 G HN 0.124 nan 8.290 nan 0.000 0.495 163 A N -1.013 121.885 122.820 0.130 0.000 2.605 163 A HA 1.090 5.410 4.320 -0.000 0.000 0.294 163 A C -0.575 177.039 177.584 0.050 0.000 1.062 163 A CA 0.205 52.303 52.037 0.102 0.000 0.682 163 A CB 1.340 20.223 19.000 -0.195 0.000 1.278 163 A HN 2.602 nan 8.150 nan 0.000 0.410 164 A N -0.129 122.723 122.820 0.052 0.000 2.610 164 A HA 0.993 5.313 4.320 -0.000 0.000 0.291 164 A C -0.530 177.089 177.584 0.058 0.000 1.086 164 A CA 0.111 52.182 52.037 0.058 0.000 0.677 164 A CB 1.371 20.413 19.000 0.070 0.000 1.278 164 A HN 2.228 nan 8.150 nan 0.000 0.414 165 T N -1.150 113.441 114.554 0.062 0.000 2.775 165 T HA 0.741 5.091 4.350 -0.000 0.000 0.320 165 T C -0.160 174.582 174.700 0.069 0.000 1.597 165 T CA 1.052 63.193 62.100 0.068 0.000 1.022 165 T CB 1.122 70.031 68.868 0.069 0.000 1.485 165 T HN 2.935 nan 8.240 nan 0.000 0.494 166 G N 2.040 110.881 108.800 0.070 0.000 2.483 166 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.521 166 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.521 166 G C 0.315 175.248 174.900 0.054 0.000 1.278 166 G CA 0.366 45.506 45.100 0.066 0.000 0.965 166 G HN 0.885 nan 8.290 nan 0.000 0.504 167 K N -0.259 120.170 120.400 0.048 0.000 2.020 167 K HA -0.063 4.257 4.320 -0.000 0.000 0.212 167 K C 2.611 179.228 176.600 0.029 0.000 1.050 167 K CA 2.088 58.396 56.287 0.034 0.000 0.929 167 K CB -0.601 31.914 32.500 0.025 0.000 0.714 167 K HN 0.809 nan 8.250 nan 0.000 0.443 168 G N 0.856 109.675 108.800 0.032 0.000 2.776 168 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.209 168 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.209 168 G C 1.062 175.985 174.900 0.039 0.000 1.145 168 G CA 0.206 45.323 45.100 0.028 0.000 0.791 168 G HN 0.289 nan 8.290 nan 0.000 0.530 169 R N 0.397 120.924 120.500 0.045 0.000 2.191 169 R HA -0.340 4.000 4.340 -0.000 0.000 0.248 169 R C 2.430 178.760 176.300 0.051 0.000 1.127 169 R CA 2.643 58.775 56.100 0.053 0.000 0.943 169 R CB -0.309 30.025 30.300 0.057 0.000 0.891 169 R HN 0.431 nan 8.270 nan 0.000 0.439 170 Q N 0.682 120.507 119.800 0.041 0.000 2.020 170 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 170 Q C 2.254 178.275 176.000 0.034 0.000 0.982 170 Q CA 2.334 58.159 55.803 0.036 0.000 0.838 170 Q CB -0.578 28.176 28.738 0.026 0.000 0.899 170 Q HN 0.543 nan 8.270 nan 0.000 0.423 171 S N 1.145 116.863 115.700 0.030 0.000 2.382 171 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 171 S C 2.165 176.791 174.600 0.044 0.000 1.027 171 S CA 0.891 59.110 58.200 0.031 0.000 0.991 171 S CB -0.820 62.394 63.200 0.024 0.000 0.823 171 S HN 0.493 nan 8.310 nan 0.000 0.469 172 A N 2.837 125.687 122.820 0.050 0.000 1.851 172 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 172 A C 2.228 179.848 177.584 0.060 0.000 1.195 172 A CA 1.722 53.795 52.037 0.060 0.000 0.622 172 A CB -0.676 18.362 19.000 0.063 0.000 0.831 172 A HN 0.534 nan 8.150 nan 0.000 0.444 173 K N -0.280 120.156 120.400 0.060 0.000 2.152 173 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 173 K C 2.259 178.888 176.600 0.049 0.000 1.048 173 K CA 0.965 57.289 56.287 0.062 0.000 0.933 173 K CB -0.344 32.194 32.500 0.065 0.000 0.721 173 K HN 0.477 nan 8.250 nan 0.000 0.447 174 A N 1.992 124.837 122.820 0.042 0.000 1.845 174 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 174 A C 2.011 179.619 177.584 0.040 0.000 1.195 174 A CA 1.471 53.529 52.037 0.035 0.000 0.616 174 A CB -0.327 18.691 19.000 0.030 0.000 0.832 174 A HN 0.146 nan 8.150 nan 0.000 0.443 175 E N 0.002 120.231 120.200 0.049 0.000 2.038 175 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 175 E C 2.076 178.711 176.600 0.059 0.000 1.000 175 E CA 0.859 57.293 56.400 0.058 0.000 0.803 175 E CB -0.609 29.132 29.700 0.069 0.000 0.750 175 E HN 0.413 nan 8.360 nan 0.000 0.448 176 L N 1.428 122.685 121.223 0.057 0.000 2.043 176 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 176 L C 2.211 179.110 176.870 0.048 0.000 1.075 176 L CA 1.702 56.575 54.840 0.054 0.000 0.752 176 L CB -1.172 40.923 42.059 0.060 0.000 0.891 176 L HN 0.251 nan 8.230 nan 0.000 0.432 177 E N -0.572 119.652 120.200 0.040 0.000 2.153 177 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 177 E C 2.127 178.744 176.600 0.028 0.000 0.988 177 E CA 0.866 57.282 56.400 0.026 0.000 0.811 177 E CB 0.055 29.765 29.700 0.017 0.000 0.746 177 E HN 0.502 nan 8.360 nan 0.000 0.466 178 K N 0.762 121.185 120.400 0.038 0.000 1.991 178 K HA -0.083 4.237 4.320 -0.000 0.000 0.212 178 K C 0.821 177.457 176.600 0.061 0.000 1.049 178 K CA 0.620 56.931 56.287 0.039 0.000 0.932 178 K CB -0.387 32.143 32.500 0.050 0.000 0.717 178 K HN 0.087 nan 8.250 nan 0.000 0.441 179 L N 3.066 124.349 121.223 0.101 0.000 2.700 179 L HA -0.080 4.260 4.340 -0.000 0.000 0.272 179 L C -0.411 176.553 176.870 0.157 0.000 1.176 179 L CA 0.359 55.309 54.840 0.184 0.000 0.961 179 L CB -0.761 41.369 42.059 0.119 0.000 1.249 179 L HN 0.505 nan 8.230 nan 0.000 0.487 180 H N 2.589 121.657 119.070 -0.003 0.000 3.113 180 H HA -0.069 4.487 4.556 -0.000 0.000 0.358 180 H C -1.739 173.582 175.328 -0.011 0.000 1.239 180 H CA 0.165 56.210 56.048 -0.006 0.000 1.199 180 H CB -0.806 28.953 29.762 -0.005 0.000 1.577 180 H HN 0.647 nan 8.280 nan 0.000 0.430 181 P HA -0.131 nan 4.420 nan 0.000 0.230 181 P C 1.338 178.655 177.300 0.030 0.000 1.158 181 P CA 1.212 64.331 63.100 0.031 0.000 0.769 181 P CB 0.230 31.933 31.700 0.006 0.000 0.807 182 E N 0.370 120.599 120.200 0.048 0.000 2.152 182 E HA 0.147 4.497 4.350 -0.000 0.000 0.192 182 E C 1.060 177.674 176.600 0.022 0.000 0.983 182 E CA 0.880 57.301 56.400 0.035 0.000 0.818 182 E CB -0.415 29.315 29.700 0.049 0.000 0.758 182 E HN 0.209 nan 8.360 nan 0.000 0.467 183 G N 0.568 109.387 108.800 0.031 0.000 2.343 183 G HA2 0.170 4.130 3.960 -0.000 0.000 0.562 183 G HA3 0.170 4.130 3.960 -0.000 0.000 0.562 183 G C -1.915 172.966 174.900 -0.031 0.000 1.269 183 G CA -0.383 44.714 45.100 -0.004 0.000 1.011 183 G HN 0.219 nan 8.290 nan 0.000 0.498 184 L N 0.252 121.435 121.223 -0.067 0.000 2.434 184 L HA 0.806 5.146 4.340 -0.000 0.000 0.260 184 L C 0.702 177.524 176.870 -0.080 0.000 0.983 184 L CA 0.065 54.832 54.840 -0.122 0.000 0.820 184 L CB 2.051 44.006 42.059 -0.174 0.000 1.361 184 L HN 1.637 nan 8.230 nan 0.000 0.410 185 S N 2.321 117.975 115.700 -0.076 0.000 2.565 185 S HA 0.535 5.005 4.470 -0.000 0.000 0.274 185 S C 1.232 175.822 174.600 -0.016 0.000 1.309 185 S CA -0.039 58.141 58.200 -0.032 0.000 1.043 185 S CB 1.380 64.567 63.200 -0.022 0.000 0.939 185 S HN 0.989 nan 8.310 nan 0.000 0.504 186 A N 2.530 125.386 122.820 0.060 0.000 2.032 186 A HA -0.134 4.186 4.320 -0.000 0.000 0.221 186 A C 2.291 179.953 177.584 0.129 0.000 1.165 186 A CA 1.606 53.749 52.037 0.177 0.000 0.645 186 A CB -0.694 18.527 19.000 0.368 0.000 0.807 186 A HN 0.805 nan 8.150 nan 0.000 0.453 187 R N -0.247 120.308 120.500 0.093 0.000 2.073 187 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 187 R C 2.183 178.370 176.300 -0.189 0.000 1.134 187 R CA 1.556 57.623 56.100 -0.055 0.000 0.952 187 R CB -0.377 29.918 30.300 -0.009 0.000 0.850 187 R HN 0.522 nan 8.270 nan 0.000 0.433 188 E N -0.047 120.054 120.200 -0.165 0.000 2.031 188 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 188 E C 1.894 178.325 176.600 -0.282 0.000 0.994 188 E CA 1.519 57.772 56.400 -0.245 0.000 0.800 188 E CB -0.395 29.180 29.700 -0.207 0.000 0.752 188 E HN 0.343 nan 8.360 nan 0.000 0.447 189 A N 0.908 123.604 122.820 -0.208 0.000 1.948 189 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 189 A C 2.622 180.069 177.584 -0.227 0.000 1.177 189 A CA 1.772 53.696 52.037 -0.189 0.000 0.636 189 A CB -0.779 18.141 19.000 -0.134 0.000 0.815 189 A HN 0.158 nan 8.150 nan 0.000 0.449 190 V N 0.048 119.790 119.914 -0.288 0.000 2.287 190 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 190 V C 2.473 178.371 176.094 -0.325 0.000 1.053 190 V CA 2.487 64.570 62.300 -0.361 0.000 1.027 190 V CB -0.734 30.756 31.823 -0.554 0.000 0.646 190 V HN 0.579 nan 8.190 nan 0.000 0.447 191 K N -0.474 119.675 120.400 -0.418 0.000 1.978 191 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 191 K C 2.339 178.712 176.600 -0.379 0.000 1.049 191 K CA 1.840 57.781 56.287 -0.577 0.000 0.939 191 K CB -0.348 31.441 32.500 -1.184 0.000 0.721 191 K HN 0.260 nan 8.250 nan 0.000 0.441 192 Q N 0.478 120.081 119.800 -0.329 0.000 2.133 192 Q HA -0.196 4.144 4.340 -0.000 0.000 0.208 192 Q C 1.929 177.911 176.000 -0.031 0.000 0.991 192 Q CA 2.153 57.891 55.803 -0.108 0.000 0.867 192 Q CB -0.411 28.264 28.738 -0.105 0.000 0.911 192 Q HN 0.411 nan 8.270 nan 0.000 0.417 193 A N -0.086 122.690 122.820 -0.074 0.000 1.877 193 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 193 A C 2.256 179.870 177.584 0.050 0.000 1.186 193 A CA 1.933 53.956 52.037 -0.023 0.000 0.620 193 A CB -1.168 17.788 19.000 -0.073 0.000 0.822 193 A HN 0.457 nan 8.150 nan 0.000 0.443 194 A N -0.127 122.714 122.820 0.034 0.000 1.940 194 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 194 A C 2.111 179.887 177.584 0.320 0.000 1.176 194 A CA 2.248 54.381 52.037 0.161 0.000 0.631 194 A CB -0.483 18.557 19.000 0.068 0.000 0.814 194 A HN 0.635 nan 8.150 nan 0.000 0.446 195 K N -0.135 120.395 120.400 0.216 0.000 1.965 195 K HA -0.098 4.222 4.320 -0.000 0.000 0.214 195 K C 1.852 178.607 176.600 0.257 0.000 1.046 195 K CA 1.715 58.152 56.287 0.250 0.000 0.944 195 K CB -0.441 32.203 32.500 0.238 0.000 0.726 195 K HN 0.423 nan 8.250 nan 0.000 0.441 196 I N 1.630 122.305 120.570 0.175 0.000 2.181 196 I HA -0.343 3.827 4.170 -0.000 0.000 0.247 196 I C 2.317 178.532 176.117 0.163 0.000 1.081 196 I CA 1.080 62.465 61.300 0.141 0.000 1.340 196 I CB -0.471 37.587 38.000 0.096 0.000 1.036 196 I HN 0.317 nan 8.210 nan 0.000 0.417 197 I N -0.143 120.548 120.570 0.201 0.000 2.202 197 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 197 I C 2.581 178.832 176.117 0.224 0.000 1.091 197 I CA 1.844 63.266 61.300 0.202 0.000 1.368 197 I CB -1.256 36.875 38.000 0.218 0.000 1.058 197 I HN 0.190 nan 8.210 nan 0.000 0.410 198 Y N 0.831 121.278 120.300 0.245 0.000 2.097 198 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 198 Y C 1.577 177.525 175.900 0.080 0.000 1.152 198 Y CA 0.791 59.031 58.100 0.234 0.000 1.136 198 Y CB -0.636 37.979 38.460 0.259 0.000 0.975 198 Y HN 0.017 nan 8.280 nan 0.000 0.498 202 H N 0.815 119.763 119.070 -0.203 0.000 2.524 202 H HA 0.139 4.695 4.556 -0.000 0.000 0.282 202 H C 1.535 176.707 175.328 -0.260 0.000 1.016 202 H CA 1.962 57.787 56.048 -0.372 0.000 1.270 202 H CB 0.165 29.367 29.762 -0.934 0.000 1.394 202 H HN 0.481 nan 8.280 nan 0.000 0.568 203 E N 0.320 120.373 120.200 -0.245 0.000 2.204 203 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 203 E C 0.835 177.310 176.600 -0.208 0.000 0.990 203 E CA 1.286 57.546 56.400 -0.234 0.000 0.821 203 E CB -0.113 29.527 29.700 -0.101 0.000 0.750 203 E HN 0.567 nan 8.360 nan 0.000 0.477 204 D N -0.384 119.925 120.400 -0.151 0.000 2.338 204 D HA 0.085 4.725 4.640 -0.000 0.000 0.239 204 D C -0.059 176.164 176.300 -0.129 0.000 1.095 204 D CA 0.358 54.296 54.000 -0.103 0.000 0.888 204 D CB -0.019 40.751 40.800 -0.050 0.000 0.899 204 D HN 0.130 nan 8.370 nan 0.000 0.525 205 N N -0.745 117.809 118.700 -0.244 0.000 3.308 205 N HA 0.218 4.958 4.740 -0.000 0.000 0.276 205 N C -1.421 173.792 175.510 -0.495 0.000 1.533 205 N CA -0.930 51.973 53.050 -0.246 0.000 0.878 205 N CB 0.921 39.330 38.487 -0.131 0.000 1.566 205 N HN -0.283 nan 8.380 nan 0.000 0.546 206 K N 0.102 120.546 120.400 0.072 0.000 7.205 206 K HA -0.248 4.072 4.320 -0.000 0.000 0.574 206 K C -1.570 175.165 176.600 0.225 0.000 2.585 206 K CA 0.871 57.234 56.287 0.126 0.000 2.030 206 K CB -0.364 32.202 32.500 0.110 0.000 2.103 206 K HN 0.563 nan 8.250 nan 0.000 0.243 207 D N 0.693 121.193 120.400 0.166 0.000 2.344 207 D HA 0.499 5.139 4.640 -0.000 0.000 0.244 207 D C -0.458 175.936 176.300 0.157 0.000 1.134 207 D CA -0.158 53.958 54.000 0.193 0.000 0.930 207 D CB 0.495 41.384 40.800 0.148 0.000 1.175 207 D HN 0.322 nan 8.370 nan 0.000 0.437 208 F N -0.781 119.008 119.950 -0.269 0.000 2.593 208 F HA 0.565 5.092 4.527 -0.000 0.000 0.320 208 F C -0.589 175.075 175.800 -0.227 0.000 1.060 208 F CA -1.198 56.600 58.000 -0.337 0.000 0.940 208 F CB 1.346 39.939 39.000 -0.677 0.000 1.268 208 F HN 0.168 nan 8.300 nan 0.000 0.475 209 E N 2.961 122.993 120.200 -0.280 0.000 2.145 209 E HA 0.375 4.725 4.350 -0.000 0.000 0.270 209 E C -1.715 174.635 176.600 -0.416 0.000 0.906 209 E CA -1.057 55.132 56.400 -0.351 0.000 0.761 209 E CB 1.941 31.550 29.700 -0.150 0.000 1.116 209 E HN 0.750 nan 8.360 nan 0.000 0.408 210 L N 3.862 124.771 121.223 -0.524 0.000 2.395 210 L HA 0.401 4.741 4.340 -0.000 0.000 0.269 210 L C -0.769 176.018 176.870 -0.139 0.000 1.133 210 L CA 0.281 54.913 54.840 -0.346 0.000 0.812 210 L CB 1.190 43.063 42.059 -0.309 0.000 1.125 210 L HN 0.716 nan 8.230 nan 0.000 0.452 211 E N 4.551 124.715 120.200 -0.060 0.000 2.287 211 E HA 0.505 4.855 4.350 -0.000 0.000 0.274 211 E C -1.660 174.947 176.600 0.011 0.000 0.896 211 E CA -0.437 55.964 56.400 0.003 0.000 0.788 211 E CB 1.078 30.802 29.700 0.040 0.000 1.244 211 E HN 0.662 nan 8.360 nan 0.000 0.408 212 I N 1.986 122.552 120.570 -0.008 0.000 3.067 212 I HA 0.619 4.789 4.170 -0.000 0.000 0.312 212 I C -0.429 175.636 176.117 -0.086 0.000 1.073 212 I CA -0.972 60.294 61.300 -0.055 0.000 1.016 212 I CB 2.204 40.117 38.000 -0.145 0.000 1.227 212 I HN 0.590 nan 8.210 nan 0.000 0.456 213 S N 1.469 117.100 115.700 -0.114 0.000 2.552 213 S HA 0.701 5.171 4.470 -0.000 0.000 0.272 213 S C -1.976 172.635 174.600 0.018 0.000 1.150 213 S CA -0.858 57.224 58.200 -0.196 0.000 0.849 213 S CB 1.962 64.864 63.200 -0.497 0.000 1.113 213 S HN 0.819 nan 8.310 nan 0.000 0.458 214 W N -0.206 120.913 121.300 -0.301 0.000 3.042 214 W HA 0.836 5.496 4.660 -0.000 0.000 0.342 214 W C -1.692 174.731 176.519 -0.161 0.000 1.240 214 W CA -2.256 54.962 57.345 -0.211 0.000 1.166 214 W CB 0.661 30.009 29.460 -0.187 0.000 1.469 214 W HN 1.180 nan 8.180 nan 0.000 0.579 215 C N 2.760 122.070 119.300 0.016 0.000 2.620 215 C HA 0.713 5.173 4.460 -0.000 0.000 0.356 215 C C -0.989 173.910 174.990 -0.151 0.000 1.082 215 C CA -0.007 58.961 59.018 -0.085 0.000 1.293 215 C CB 0.250 28.070 27.740 0.134 0.000 1.836 215 C HN 0.739 nan 8.230 nan 0.000 0.453 216 S N 4.408 119.915 115.700 -0.322 0.000 2.547 216 S HA 0.557 5.027 4.470 -0.000 0.000 0.281 216 S C -0.640 173.827 174.600 -0.221 0.000 1.118 216 S CA -0.536 57.503 58.200 -0.268 0.000 0.947 216 S CB 1.265 64.229 63.200 -0.393 0.000 1.053 216 S HN 1.021 nan 8.310 nan 0.000 0.482 217 L N 5.335 126.483 121.223 -0.126 0.000 2.717 217 L HA 0.256 4.596 4.340 -0.000 0.000 0.281 217 L C 0.585 177.395 176.870 -0.100 0.000 1.329 217 L CA 0.943 55.730 54.840 -0.088 0.000 1.202 217 L CB -1.481 40.549 42.059 -0.048 0.000 1.425 217 L HN 0.761 nan 8.230 nan 0.000 0.438 218 N N 2.356 120.947 118.700 -0.181 0.000 2.449 218 N HA 0.191 4.931 4.740 -0.000 0.000 0.191 218 N C 1.174 176.642 175.510 -0.070 0.000 1.161 218 N CA 0.650 53.639 53.050 -0.102 0.000 0.863 218 N CB 0.156 38.601 38.487 -0.070 0.000 0.980 218 N HN 0.794 nan 8.380 nan 0.000 0.458 219 G N -0.179 108.571 108.800 -0.083 0.000 2.159 219 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.227 219 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.227 219 G C -0.226 174.693 174.900 0.031 0.000 0.986 219 G CA -0.398 44.692 45.100 -0.016 0.000 0.651 219 G HN 0.141 nan 8.290 nan 0.000 0.523 220 L N 0.926 122.143 121.223 -0.010 0.000 2.334 220 L HA 0.519 4.859 4.340 -0.000 0.000 0.273 220 L C 0.585 177.484 176.870 0.049 0.000 1.013 220 L CA -1.297 53.572 54.840 0.048 0.000 0.816 220 L CB 1.616 43.691 42.059 0.026 0.000 1.278 220 L HN 0.257 nan 8.230 nan 0.000 0.431 221 H N 4.163 123.253 119.070 0.034 0.000 2.690 221 H HA 0.353 4.909 4.556 -0.000 0.000 0.314 221 H C -1.279 174.102 175.328 0.088 0.000 1.069 221 H CA 0.104 56.178 56.048 0.043 0.000 1.436 221 H CB 0.811 30.599 29.762 0.045 0.000 1.462 221 H HN 0.571 nan 8.280 nan 0.000 0.511 222 K N 4.384 124.627 120.400 -0.261 0.000 2.508 222 K HA 0.241 4.561 4.320 -0.000 0.000 0.260 222 K C -1.000 175.567 176.600 -0.054 0.000 0.949 222 K CA -0.794 55.510 56.287 0.028 0.000 0.834 222 K CB 1.825 34.385 32.500 0.100 0.000 1.365 222 K HN 0.187 nan 8.250 nan 0.000 0.437 223 F N 0.590 120.543 119.950 0.005 0.000 2.378 223 F HA 0.224 4.751 4.527 -0.000 0.000 0.319 223 F C 0.581 176.428 175.800 0.079 0.000 1.155 223 F CA -0.752 57.269 58.000 0.034 0.000 1.157 223 F CB 0.747 39.777 39.000 0.050 0.000 1.252 223 F HN 0.018 nan 8.300 nan 0.000 0.550 224 V N 2.670 122.662 119.914 0.130 0.000 2.364 224 V HA 0.341 4.461 4.120 -0.000 0.000 0.272 224 V C -0.156 175.960 176.094 0.037 0.000 1.036 224 V CA -0.675 61.615 62.300 -0.018 0.000 0.880 224 V CB 0.593 32.262 31.823 -0.256 0.000 0.991 224 V HN 0.636 nan 8.190 nan 0.000 0.460 225 K N 2.660 123.088 120.400 0.048 0.000 2.433 225 K HA 0.772 5.092 4.320 -0.000 0.000 0.252 225 K C 0.820 177.426 176.600 0.010 0.000 1.015 225 K CA -0.168 56.139 56.287 0.034 0.000 0.860 225 K CB 2.111 34.642 32.500 0.053 0.000 1.359 225 K HN 0.770 nan 8.250 nan 0.000 0.452 226 G N 1.665 110.466 108.800 0.002 0.000 2.652 226 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.318 226 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.318 226 G C 0.638 175.530 174.900 -0.014 0.000 1.295 226 G CA 1.009 46.107 45.100 -0.003 0.000 0.999 226 G HN 0.789 nan 8.290 nan 0.000 0.548 227 D N -0.522 119.874 120.400 -0.007 0.000 2.192 227 D HA -0.118 4.522 4.640 -0.000 0.000 0.189 227 D C 2.477 178.758 176.300 -0.031 0.000 1.007 227 D CA 1.890 55.883 54.000 -0.012 0.000 0.859 227 D CB -0.253 40.547 40.800 -0.000 0.000 0.936 227 D HN 0.357 nan 8.370 nan 0.000 0.447 228 L N -0.161 121.038 121.223 -0.040 0.000 2.201 228 L HA -0.017 4.323 4.340 -0.000 0.000 0.212 228 L C 1.870 178.660 176.870 -0.132 0.000 1.105 228 L CA 1.047 55.831 54.840 -0.094 0.000 0.775 228 L CB -0.408 41.588 42.059 -0.106 0.000 0.913 228 L HN 0.090 nan 8.230 nan 0.000 0.440 229 L N -1.010 120.157 121.223 -0.094 0.000 2.023 229 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 229 L C 2.509 179.336 176.870 -0.072 0.000 1.073 229 L CA 1.648 56.432 54.840 -0.093 0.000 0.745 229 L CB -0.817 41.207 42.059 -0.057 0.000 0.900 229 L HN 0.282 nan 8.230 nan 0.000 0.435 230 Q N 0.103 119.874 119.800 -0.049 0.000 2.112 230 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 230 Q C 2.206 178.185 176.000 -0.035 0.000 0.987 230 Q CA 2.184 57.966 55.803 -0.034 0.000 0.858 230 Q CB -0.292 28.433 28.738 -0.022 0.000 0.905 230 Q HN 0.631 nan 8.270 nan 0.000 0.420 231 E N -1.146 119.027 120.200 -0.044 0.000 2.065 231 E HA -0.282 4.068 4.350 -0.000 0.000 0.201 231 E C 1.688 178.267 176.600 -0.035 0.000 1.016 231 E CA 1.416 57.794 56.400 -0.037 0.000 0.818 231 E CB -0.259 29.404 29.700 -0.062 0.000 0.749 231 E HN 0.466 nan 8.360 nan 0.000 0.453 232 A N 0.620 123.387 122.820 -0.089 0.000 1.898 232 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 232 A C 2.175 179.737 177.584 -0.036 0.000 1.181 232 A CA 1.042 53.020 52.037 -0.099 0.000 0.620 232 A CB -0.509 18.392 19.000 -0.165 0.000 0.819 232 A HN 0.315 nan 8.150 nan 0.000 0.442 233 I N -0.097 120.451 120.570 -0.036 0.000 2.208 233 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 233 I C 1.934 177.985 176.117 -0.110 0.000 1.097 233 I CA 1.562 62.837 61.300 -0.040 0.000 1.363 233 I CB -0.459 37.541 38.000 -0.000 0.000 1.051 233 I HN 0.289 nan 8.210 nan 0.000 0.413 234 D N 0.693 121.067 120.400 -0.043 0.000 2.077 234 D HA -0.232 4.408 4.640 -0.000 0.000 0.193 234 D C 1.955 178.246 176.300 -0.015 0.000 0.989 234 D CA 1.305 55.285 54.000 -0.033 0.000 0.831 234 D CB -0.598 40.200 40.800 -0.002 0.000 0.979 234 D HN 0.258 nan 8.370 nan 0.000 0.449 235 F N 1.253 121.126 119.950 -0.128 0.000 2.225 235 F HA -0.289 4.238 4.527 -0.000 0.000 0.302 235 F C 1.982 177.686 175.800 -0.161 0.000 1.068 235 F CA 1.561 59.491 58.000 -0.117 0.000 1.327 235 F CB 0.146 39.088 39.000 -0.097 0.000 1.043 235 F HN -0.060 nan 8.300 nan 0.000 0.506 236 A N -0.127 122.703 122.820 0.016 0.000 1.831 236 A HA -0.157 4.163 4.320 -0.000 0.000 0.213 236 A C 2.081 179.413 177.584 -0.419 0.000 1.223 236 A CA 1.206 53.081 52.037 -0.271 0.000 0.604 236 A CB -1.012 17.556 19.000 -0.721 0.000 0.878 236 A HN 0.385 nan 8.150 nan 0.000 0.450 237 Q N -0.099 119.391 119.800 -0.516 0.000 2.268 237 Q HA -0.242 4.098 4.340 -0.000 0.000 0.210 237 Q C 1.967 177.882 176.000 -0.142 0.000 0.988 237 Q CA 1.951 57.599 55.803 -0.259 0.000 0.883 237 Q CB -0.304 28.359 28.738 -0.126 0.000 0.911 237 Q HN 0.764 nan 8.270 nan 0.000 0.430 238 K N 0.973 121.273 120.400 -0.166 0.000 1.967 238 K HA -0.124 4.196 4.320 -0.000 0.000 0.212 238 K C 1.396 177.898 176.600 -0.163 0.000 1.044 238 K CA 1.163 57.355 56.287 -0.158 0.000 0.942 238 K CB 0.000 32.376 32.500 -0.207 0.000 0.726 238 K HN 0.093 nan 8.250 nan 0.000 0.440 239 E N 0.826 120.890 120.200 -0.227 0.000 2.533 239 E HA -0.103 4.247 4.350 -0.000 0.000 0.201 239 E C 1.587 178.141 176.600 -0.077 0.000 1.097 239 E CA 0.000 56.295 56.400 -0.176 0.000 0.887 239 E CB -0.086 29.468 29.700 -0.242 0.000 0.855 239 E HN 0.423 nan 8.360 nan 0.000 0.540 240 I N 0.648 121.187 120.570 -0.052 0.000 2.676 240 I HA -0.126 4.044 4.170 -0.000 0.000 0.259 240 I C 0.460 176.581 176.117 0.006 0.000 1.194 240 I CA 0.603 61.912 61.300 0.014 0.000 1.473 240 I CB 0.276 38.315 38.000 0.066 0.000 1.096 240 I HN 0.060 nan 8.210 nan 0.000 0.443 241 N N 0.000 118.688 118.700 -0.019 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 241 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667