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 3gpw_1_T DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV 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 0.000 174.983 174.900 0.138 0.000 0.946 5 G CA 0.000 45.157 45.100 0.096 0.000 0.502 6 T N -4.395 110.136 114.554 -0.038 0.000 2.654 6 T HA 0.653 5.003 4.350 -0.000 0.000 0.289 6 T C 1.055 175.596 174.700 -0.265 0.000 1.062 6 T CA 0.594 62.667 62.100 -0.045 0.000 1.041 6 T CB 1.343 70.197 68.868 -0.024 0.000 1.417 6 T HN 2.599 nan 8.240 nan 0.000 0.510 7 G N -0.625 108.075 108.800 -0.167 0.000 2.175 7 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 7 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 7 G C 0.500 175.288 174.900 -0.188 0.000 0.982 7 G CA 0.466 45.456 45.100 -0.183 0.000 0.641 7 G HN 0.786 nan 8.290 nan 0.000 0.527 8 Y N 1.651 121.896 120.300 -0.091 0.000 2.574 8 Y HA 0.057 4.607 4.550 -0.000 0.000 0.294 8 Y C 2.287 178.143 175.900 -0.073 0.000 1.142 8 Y CA 1.455 59.518 58.100 -0.061 0.000 1.314 8 Y CB 0.156 38.592 38.460 -0.040 0.000 0.991 8 Y HN 0.515 nan 8.280 nan 0.000 0.555 9 D N -1.148 119.241 120.400 -0.018 0.000 2.363 9 D HA 0.020 4.660 4.640 -0.000 0.000 0.214 9 D C 1.159 177.470 176.300 0.018 0.000 1.093 9 D CA 0.263 54.240 54.000 -0.038 0.000 0.837 9 D CB -0.445 40.287 40.800 -0.113 0.000 0.948 9 D HN 0.358 nan 8.370 nan 0.000 0.507 10 L N -0.604 120.625 121.223 0.010 0.000 2.354 10 L HA 0.157 4.497 4.340 -0.000 0.000 0.212 10 L C 1.100 177.974 176.870 0.006 0.000 1.091 10 L CA 0.211 55.062 54.840 0.018 0.000 0.828 10 L CB 0.163 42.219 42.059 -0.005 0.000 0.973 10 L HN -0.104 nan 8.230 nan 0.000 0.461 11 S N -0.385 115.312 115.700 -0.005 0.000 2.501 11 S HA 0.193 4.663 4.470 -0.000 0.000 0.301 11 S C 0.699 175.285 174.600 -0.023 0.000 1.096 11 S CA -0.652 57.541 58.200 -0.013 0.000 1.063 11 S CB 1.515 64.705 63.200 -0.016 0.000 1.042 11 S HN 0.127 nan 8.310 nan 0.000 0.494 12 N N 2.412 121.092 118.700 -0.033 0.000 2.166 12 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 12 N C 1.424 176.875 175.510 -0.099 0.000 1.019 12 N CA 2.068 55.084 53.050 -0.056 0.000 0.856 12 N CB -0.157 38.303 38.487 -0.045 0.000 0.993 12 N HN 0.544 nan 8.380 nan 0.000 0.426 13 S N -0.859 114.772 115.700 -0.114 0.000 2.634 13 S HA 0.222 4.692 4.470 -0.000 0.000 0.221 13 S C 0.283 174.722 174.600 -0.268 0.000 0.952 13 S CA -0.660 57.414 58.200 -0.211 0.000 0.930 13 S CB -0.335 62.738 63.200 -0.213 0.000 0.780 13 S HN -0.011 nan 8.310 nan 0.000 0.498 14 V N 2.754 122.582 119.914 -0.144 0.000 2.555 14 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 14 V C -0.179 175.901 176.094 -0.023 0.000 1.044 14 V CA -0.500 61.768 62.300 -0.053 0.000 1.026 14 V CB -0.347 31.526 31.823 0.083 0.000 0.981 14 V HN 0.368 nan 8.190 nan 0.000 0.480 15 F N 3.440 123.439 119.950 0.083 0.000 2.420 15 F HA 0.374 4.901 4.527 -0.000 0.000 0.352 15 F C 1.076 176.893 175.800 0.029 0.000 1.108 15 F CA -0.241 57.785 58.000 0.044 0.000 1.162 15 F CB 1.266 40.271 39.000 0.008 0.000 1.118 15 F HN 0.633 nan 8.300 nan 0.000 0.510 16 S N 3.511 119.336 115.700 0.208 0.000 2.632 16 S HA 0.326 4.796 4.470 -0.000 0.000 0.267 16 S C -2.069 172.382 174.600 -0.248 0.000 1.276 16 S CA -1.260 56.856 58.200 -0.139 0.000 0.998 16 S CB 1.005 64.356 63.200 0.251 0.000 0.953 16 S HN 0.385 nan 8.310 nan 0.000 0.547 17 P HA 0.113 nan 4.420 nan 0.000 0.247 17 P C 0.147 177.373 177.300 -0.124 0.000 1.215 17 P CA 0.945 63.884 63.100 -0.268 0.000 0.752 17 P CB -0.648 30.892 31.700 -0.266 0.000 0.927 18 G N -1.438 107.350 108.800 -0.020 0.000 2.626 18 G HA2 0.444 4.404 3.960 -0.000 0.000 0.304 18 G HA3 0.444 4.404 3.960 -0.000 0.000 0.304 18 G C 0.949 175.836 174.900 -0.021 0.000 1.385 18 G CA -0.081 45.005 45.100 -0.024 0.000 0.957 18 G HN 0.131 nan 8.290 nan 0.000 0.504 19 G N 1.872 110.639 108.800 -0.055 0.000 2.485 19 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.255 19 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.255 19 G C 1.148 176.101 174.900 0.088 0.000 0.992 19 G CA 1.890 46.945 45.100 -0.074 0.000 0.643 19 G HN 1.447 nan 8.290 nan 0.000 0.565 20 K N -3.266 117.182 120.400 0.079 0.000 8.086 20 K HA -0.239 4.081 4.320 -0.000 0.000 0.197 20 K C 0.942 177.700 176.600 0.263 0.000 1.584 20 K CA 0.770 57.140 56.287 0.139 0.000 0.945 20 K CB -1.555 31.018 32.500 0.122 0.000 0.376 20 K HN 0.545 nan 8.250 nan 0.000 0.445 21 N N 0.317 118.925 118.700 -0.154 0.000 2.456 21 N HA -0.268 4.472 4.740 -0.000 0.000 0.236 21 N C 0.863 176.338 175.510 -0.060 0.000 1.299 21 N CA 1.694 54.693 53.050 -0.085 0.000 0.822 21 N CB -0.584 37.870 38.487 -0.055 0.000 1.240 21 N HN 0.339 nan 8.380 nan 0.000 0.595 22 F N 0.129 119.965 119.950 -0.190 0.000 2.115 22 F HA -0.289 4.238 4.527 -0.000 0.000 0.300 22 F C 2.520 177.891 175.800 -0.715 0.000 1.092 22 F CA 1.521 59.260 58.000 -0.434 0.000 1.245 22 F CB -0.220 38.502 39.000 -0.464 0.000 0.995 22 F HN 0.226 nan 8.300 nan 0.000 0.481 23 Q N -0.055 119.553 119.800 -0.321 0.000 2.124 23 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 23 Q C 2.594 178.523 176.000 -0.118 0.000 0.977 23 Q CA 1.310 56.965 55.803 -0.247 0.000 0.850 23 Q CB -0.785 27.891 28.738 -0.104 0.000 0.901 23 Q HN 0.333 nan 8.270 nan 0.000 0.429 24 V N 1.119 120.968 119.914 -0.107 0.000 2.427 24 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 24 V C 2.034 178.121 176.094 -0.012 0.000 1.051 24 V CA 1.632 63.907 62.300 -0.043 0.000 1.048 24 V CB -0.359 31.434 31.823 -0.050 0.000 0.666 24 V HN 0.373 nan 8.190 nan 0.000 0.456 25 E N -0.888 119.275 120.200 -0.062 0.000 2.107 25 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 25 E C 2.177 178.914 176.600 0.229 0.000 0.982 25 E CA 1.119 57.535 56.400 0.027 0.000 0.809 25 E CB -0.108 29.549 29.700 -0.070 0.000 0.756 25 E HN 0.612 nan 8.360 nan 0.000 0.459 26 Y N 0.382 120.720 120.300 0.064 0.000 2.373 26 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 26 Y C 2.303 178.232 175.900 0.048 0.000 1.129 26 Y CA 0.433 58.575 58.100 0.070 0.000 1.226 26 Y CB -0.990 37.520 38.460 0.084 0.000 1.000 26 Y HN 0.025 nan 8.280 nan 0.000 0.549 27 A N -0.158 122.777 122.820 0.192 0.000 1.902 27 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 27 A C 2.520 180.171 177.584 0.111 0.000 1.181 27 A CA 1.774 53.882 52.037 0.119 0.000 0.623 27 A CB -1.107 17.941 19.000 0.080 0.000 0.818 27 A HN 0.203 nan 8.150 nan 0.000 0.443 28 V N 0.643 120.623 119.914 0.111 0.000 2.392 28 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 28 V C 2.503 178.653 176.094 0.094 0.000 1.059 28 V CA 2.190 64.548 62.300 0.097 0.000 1.051 28 V CB -0.627 31.248 31.823 0.088 0.000 0.658 28 V HN 0.435 nan 8.190 nan 0.000 0.455 29 K N 0.422 120.886 120.400 0.106 0.000 2.103 29 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 29 K C 2.250 178.889 176.600 0.065 0.000 1.048 29 K CA 1.629 57.963 56.287 0.078 0.000 0.930 29 K CB -0.802 31.737 32.500 0.066 0.000 0.716 29 K HN 0.518 nan 8.250 nan 0.000 0.444 30 A N 0.869 123.733 122.820 0.074 0.000 1.969 30 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 30 A C 2.458 180.084 177.584 0.070 0.000 1.169 30 A CA 1.306 53.382 52.037 0.064 0.000 0.635 30 A CB -0.406 18.633 19.000 0.065 0.000 0.810 30 A HN 0.067 nan 8.150 nan 0.000 0.445 31 V N 0.172 120.134 119.914 0.079 0.000 2.379 31 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 31 V C 2.254 178.391 176.094 0.073 0.000 1.044 31 V CA 2.041 64.392 62.300 0.085 0.000 1.036 31 V CB -0.874 31.004 31.823 0.092 0.000 0.664 31 V HN 0.633 nan 8.190 nan 0.000 0.453 32 E N 0.526 120.764 120.200 0.064 0.000 2.204 32 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 32 E C 1.936 178.561 176.600 0.042 0.000 0.989 32 E CA 0.913 57.344 56.400 0.051 0.000 0.824 32 E CB -0.270 29.458 29.700 0.048 0.000 0.756 32 E HN 0.571 nan 8.360 nan 0.000 0.477 33 N N 1.194 119.920 118.700 0.044 0.000 2.515 33 N HA -0.050 4.690 4.740 -0.000 0.000 0.185 33 N C 0.525 176.060 175.510 0.041 0.000 1.109 33 N CA 0.303 53.375 53.050 0.036 0.000 0.903 33 N CB 0.263 38.770 38.487 0.034 0.000 0.969 33 N HN 0.032 nan 8.380 nan 0.000 0.450 34 G N -0.493 108.338 108.800 0.053 0.000 2.547 34 G HA2 0.235 4.195 3.960 -0.000 0.000 0.291 34 G HA3 0.235 4.195 3.960 -0.000 0.000 0.291 34 G C -0.405 174.525 174.900 0.050 0.000 1.211 34 G CA -0.296 44.840 45.100 0.061 0.000 0.950 34 G HN 0.081 nan 8.290 nan 0.000 0.504 35 T N -0.227 114.359 114.554 0.053 0.000 2.906 35 T HA 0.265 4.615 4.350 -0.000 0.000 0.320 35 T C 0.873 175.593 174.700 0.032 0.000 1.088 35 T CA 0.587 62.710 62.100 0.039 0.000 1.120 35 T CB 0.637 69.531 68.868 0.043 0.000 1.000 35 T HN 0.607 nan 8.240 nan 0.000 0.550 36 T N 1.689 116.249 114.554 0.011 0.000 2.889 36 T HA 0.541 4.891 4.350 -0.000 0.000 0.291 36 T C -0.353 174.355 174.700 0.014 0.000 0.995 36 T CA -0.643 61.463 62.100 0.010 0.000 1.092 36 T CB 0.213 69.076 68.868 -0.009 0.000 0.954 36 T HN 0.714 nan 8.240 nan 0.000 0.506 37 S N 4.251 119.968 115.700 0.027 0.000 2.556 37 S HA 0.793 5.263 4.470 -0.000 0.000 0.271 37 S C -0.705 173.920 174.600 0.043 0.000 1.135 37 S CA -0.944 57.278 58.200 0.037 0.000 0.858 37 S CB 1.124 64.347 63.200 0.039 0.000 1.114 37 S HN 0.997 nan 8.310 nan 0.000 0.468 38 I N -1.817 118.786 120.570 0.055 0.000 3.343 38 I HA 1.026 5.196 4.170 -0.000 0.000 0.315 38 I C -0.209 175.939 176.117 0.052 0.000 1.153 38 I CA -1.305 60.017 61.300 0.037 0.000 0.952 38 I CB 1.738 39.748 38.000 0.016 0.000 1.287 38 I HN 0.961 nan 8.210 nan 0.000 0.472 39 G N 2.002 110.788 108.800 -0.023 0.000 2.746 39 G HA2 0.696 4.656 3.960 -0.000 0.000 0.297 39 G HA3 0.696 4.656 3.960 -0.000 0.000 0.297 39 G C -1.473 173.333 174.900 -0.158 0.000 1.426 39 G CA -0.561 44.458 45.100 -0.136 0.000 0.989 39 G HN 0.569 nan 8.290 nan 0.000 0.520 40 I N 1.176 121.606 120.570 -0.233 0.000 2.478 40 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 40 I C -0.292 175.722 176.117 -0.170 0.000 1.042 40 I CA -0.868 60.343 61.300 -0.148 0.000 1.067 40 I CB 2.343 40.282 38.000 -0.102 0.000 1.233 40 I HN 0.412 nan 8.210 nan 0.000 0.431 41 K N 5.865 126.196 120.400 -0.116 0.000 2.258 41 K HA 0.483 4.803 4.320 -0.000 0.000 0.284 41 K C -0.220 176.334 176.600 -0.076 0.000 1.051 41 K CA -0.350 55.874 56.287 -0.106 0.000 0.923 41 K CB 1.096 33.544 32.500 -0.087 0.000 1.046 41 K HN 0.884 nan 8.250 nan 0.000 0.474 42 C N 1.624 120.884 119.300 -0.068 0.000 2.547 42 C HA 0.359 4.819 4.460 -0.000 0.000 0.411 42 C C 1.648 176.610 174.990 -0.047 0.000 1.424 42 C CA -0.607 58.384 59.018 -0.045 0.000 1.848 42 C CB 0.183 27.911 27.740 -0.021 0.000 2.062 42 C HN 1.048 nan 8.230 nan 0.000 0.504 43 N N 0.549 119.227 118.700 -0.037 0.000 2.430 43 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 43 N C 0.241 175.724 175.510 -0.045 0.000 1.032 43 N CA 1.546 54.573 53.050 -0.039 0.000 0.893 43 N CB -0.319 38.151 38.487 -0.030 0.000 0.957 43 N HN 0.919 nan 8.380 nan 0.000 0.442 44 D N -1.652 118.721 120.400 -0.046 0.000 2.783 44 D HA 0.244 4.884 4.640 -0.000 0.000 0.306 44 D C 0.187 176.454 176.300 -0.055 0.000 1.633 44 D CA -0.353 53.617 54.000 -0.050 0.000 0.796 44 D CB 0.262 41.032 40.800 -0.049 0.000 1.230 44 D HN 0.285 nan 8.370 nan 0.000 0.441 45 G N -0.628 108.142 108.800 -0.051 0.000 2.428 45 G HA2 0.588 4.548 3.960 -0.000 0.000 0.305 45 G HA3 0.588 4.548 3.960 -0.000 0.000 0.305 45 G C -1.612 173.259 174.900 -0.049 0.000 1.260 45 G CA -0.054 45.021 45.100 -0.042 0.000 0.853 45 G HN 0.771 nan 8.290 nan 0.000 0.480 46 V N -3.055 116.826 119.914 -0.055 0.000 3.087 46 V HA 0.907 5.027 4.120 -0.000 0.000 0.306 46 V C -0.965 174.978 176.094 -0.252 0.000 1.187 46 V CA -0.994 61.190 62.300 -0.193 0.000 0.999 46 V CB 1.390 33.052 31.823 -0.269 0.000 1.049 46 V HN 1.051 nan 8.190 nan 0.000 0.431 47 V N 2.621 122.282 119.914 -0.421 0.000 2.735 47 V HA 0.714 4.834 4.120 -0.000 0.000 0.310 47 V C -0.993 174.741 176.094 -0.600 0.000 1.061 47 V CA -0.295 61.818 62.300 -0.312 0.000 0.913 47 V CB 1.833 33.586 31.823 -0.117 0.000 1.005 47 V HN 0.820 nan 8.190 nan 0.000 0.428 48 F N 2.047 122.006 119.950 0.014 0.000 2.532 48 F HA 0.906 5.433 4.527 -0.000 0.000 0.321 48 F C 0.309 176.089 175.800 -0.032 0.000 1.089 48 F CA -0.557 57.441 58.000 -0.003 0.000 0.926 48 F CB 2.249 41.255 39.000 0.010 0.000 1.168 48 F HN 0.638 nan 8.300 nan 0.000 0.459 49 A N 1.549 124.455 122.820 0.144 0.000 2.594 49 A HA 0.855 5.174 4.320 -0.000 0.000 0.295 49 A C -1.977 175.654 177.584 0.078 0.000 1.071 49 A CA -0.818 51.269 52.037 0.084 0.000 0.685 49 A CB 1.975 21.009 19.000 0.057 0.000 1.285 49 A HN 0.823 nan 8.150 nan 0.000 0.405 50 V N 0.504 120.458 119.914 0.068 0.000 3.120 50 V HA 0.601 4.721 4.120 -0.000 0.000 0.303 50 V C -0.882 175.248 176.094 0.061 0.000 1.238 50 V CA -0.492 61.837 62.300 0.048 0.000 1.008 50 V CB 1.952 33.788 31.823 0.022 0.000 1.064 50 V HN 1.103 nan 8.190 nan 0.000 0.434 51 E N 3.971 124.188 120.200 0.029 0.000 2.200 51 E HA 0.407 4.757 4.350 -0.000 0.000 0.283 51 E C -0.952 175.692 176.600 0.073 0.000 1.015 51 E CA -0.539 55.875 56.400 0.024 0.000 0.819 51 E CB 1.029 30.656 29.700 -0.122 0.000 1.081 51 E HN 0.583 nan 8.360 nan 0.000 0.397 52 K N 5.421 125.908 120.400 0.146 0.000 2.473 52 K HA 0.295 4.615 4.320 -0.000 0.000 0.246 52 K C -0.534 176.141 176.600 0.125 0.000 1.011 52 K CA -0.465 55.885 56.287 0.104 0.000 0.984 52 K CB 1.002 33.548 32.500 0.076 0.000 1.250 52 K HN 0.525 nan 8.250 nan 0.000 0.454 53 L N 4.720 126.007 121.223 0.108 0.000 2.534 53 L HA 0.102 4.442 4.340 -0.000 0.000 0.271 53 L C 0.395 177.317 176.870 0.087 0.000 1.178 53 L CA 0.066 54.978 54.840 0.120 0.000 0.907 53 L CB 0.034 42.154 42.059 0.102 0.000 1.164 53 L HN 0.504 nan 8.230 nan 0.000 0.482 54 I N 3.947 124.567 120.570 0.084 0.000 2.278 54 I HA -0.025 4.145 4.170 -0.000 0.000 0.300 54 I C 1.478 177.625 176.117 0.049 0.000 1.174 54 I CA -0.085 61.243 61.300 0.047 0.000 1.347 54 I CB 0.447 38.459 38.000 0.020 0.000 1.473 54 I HN 0.706 nan 8.210 nan 0.000 0.595 55 T N 2.523 117.104 114.554 0.045 0.000 2.737 55 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 55 T C 0.877 175.597 174.700 0.032 0.000 1.040 55 T CA 1.715 63.839 62.100 0.040 0.000 1.142 55 T CB -0.041 68.848 68.868 0.035 0.000 0.861 55 T HN 0.734 nan 8.240 nan 0.000 0.456 56 S N -1.453 114.262 115.700 0.026 0.000 2.636 56 S HA 0.391 4.861 4.470 -0.000 0.000 0.268 56 S C -0.067 174.541 174.600 0.013 0.000 1.159 56 S CA -0.945 57.266 58.200 0.020 0.000 0.815 56 S CB 1.234 64.445 63.200 0.017 0.000 1.130 56 S HN -0.167 nan 8.310 nan 0.000 0.471 57 K N 0.732 121.138 120.400 0.010 0.000 2.442 57 K HA 0.166 4.486 4.320 -0.000 0.000 0.198 57 K C 1.628 178.230 176.600 0.004 0.000 1.042 57 K CA 0.687 56.977 56.287 0.005 0.000 0.958 57 K CB -0.769 31.734 32.500 0.004 0.000 0.766 57 K HN 0.613 nan 8.250 nan 0.000 0.474 58 L N 0.382 121.610 121.223 0.007 0.000 2.291 58 L HA -0.085 4.255 4.340 -0.000 0.000 0.214 58 L C 0.439 177.313 176.870 0.006 0.000 1.120 58 L CA 0.003 54.847 54.840 0.007 0.000 0.799 58 L CB -0.284 41.780 42.059 0.009 0.000 0.925 58 L HN -0.005 nan 8.230 nan 0.000 0.446 59 L N 0.634 121.862 121.223 0.008 0.000 2.477 59 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 59 L C 0.122 176.993 176.870 0.002 0.000 1.157 59 L CA 0.515 55.359 54.840 0.008 0.000 0.889 59 L CB 0.526 42.591 42.059 0.011 0.000 1.158 59 L HN -0.219 nan 8.230 nan 0.000 0.473 60 V N 7.033 126.948 119.914 0.001 0.000 2.485 60 V HA 0.088 4.208 4.120 -0.000 0.000 0.287 60 V C -1.766 174.324 176.094 -0.006 0.000 1.022 60 V CA -1.235 61.063 62.300 -0.003 0.000 1.067 60 V CB 0.225 32.046 31.823 -0.003 0.000 0.967 60 V HN 0.680 nan 8.190 nan 0.000 0.479 61 P HA 0.110 nan 4.420 nan 0.000 0.268 61 P C 0.345 177.636 177.300 -0.015 0.000 1.205 61 P CA 0.156 63.246 63.100 -0.017 0.000 0.771 61 P CB 0.375 32.061 31.700 -0.024 0.000 0.858 62 Q N 0.126 119.919 119.800 -0.013 0.000 2.253 62 Q HA -0.245 4.095 4.340 -0.000 0.000 0.186 62 Q C 1.143 177.135 176.000 -0.012 0.000 0.624 62 Q CA 1.454 57.252 55.803 -0.008 0.000 1.417 62 Q CB -1.532 27.199 28.738 -0.013 0.000 1.543 62 Q HN 0.525 nan 8.270 nan 0.000 0.809 63 K N 0.810 121.203 120.400 -0.010 0.000 2.044 63 K HA 0.098 4.418 4.320 -0.000 0.000 0.204 63 K C 0.809 177.404 176.600 -0.007 0.000 1.049 63 K CA 0.463 56.742 56.287 -0.013 0.000 0.945 63 K CB -0.078 32.417 32.500 -0.009 0.000 0.724 63 K HN 0.304 nan 8.250 nan 0.000 0.440 64 N N 2.673 121.378 118.700 0.007 0.000 2.971 64 N HA 0.017 4.757 4.740 -0.000 0.000 0.294 64 N C -0.508 175.021 175.510 0.031 0.000 1.210 64 N CA 0.081 53.143 53.050 0.020 0.000 1.157 64 N CB 0.240 38.744 38.487 0.027 0.000 1.450 64 N HN -0.143 nan 8.380 nan 0.000 0.527 65 V N 1.712 121.640 119.914 0.023 0.000 2.673 65 V HA -0.052 4.068 4.120 -0.000 0.000 0.303 65 V C 1.478 177.618 176.094 0.076 0.000 1.046 65 V CA 0.486 62.819 62.300 0.056 0.000 1.126 65 V CB 1.084 32.910 31.823 0.005 0.000 0.934 65 V HN 0.440 nan 8.190 nan 0.000 0.487 66 K N 3.073 123.528 120.400 0.091 0.000 2.350 66 K HA 0.364 4.684 4.320 -0.000 0.000 0.196 66 K C 0.446 177.022 176.600 -0.041 0.000 1.084 66 K CA 0.047 56.339 56.287 0.009 0.000 0.967 66 K CB 0.415 32.892 32.500 -0.038 0.000 0.950 66 K HN 0.504 nan 8.250 nan 0.000 0.512 67 I N 2.563 123.178 120.570 0.074 0.000 2.692 67 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 67 I C 0.002 176.202 176.117 0.137 0.000 1.159 67 I CA 0.459 61.768 61.300 0.016 0.000 1.423 67 I CB 0.602 38.583 38.000 -0.032 0.000 1.380 67 I HN 0.149 nan 8.210 nan 0.000 0.580 68 Q N 4.018 123.801 119.800 -0.028 0.000 2.394 68 Q HA 0.547 4.887 4.340 -0.000 0.000 0.273 68 Q C -1.145 174.734 176.000 -0.202 0.000 1.089 68 Q CA -0.716 55.090 55.803 0.005 0.000 0.812 68 Q CB 3.409 32.174 28.738 0.045 0.000 1.353 68 Q HN 0.494 nan 8.270 nan 0.000 0.438 69 V N 2.044 121.857 119.914 -0.168 0.000 2.612 69 V HA 0.586 4.706 4.120 -0.000 0.000 0.301 69 V C -1.072 174.890 176.094 -0.220 0.000 1.046 69 V CA -0.426 61.666 62.300 -0.347 0.000 0.946 69 V CB 1.796 33.506 31.823 -0.188 0.000 1.003 69 V HN 0.558 nan 8.190 nan 0.000 0.459 70 V N 6.200 125.938 119.914 -0.294 0.000 2.483 70 V HA 0.468 4.588 4.120 -0.000 0.000 0.297 70 V C 0.142 176.103 176.094 -0.222 0.000 1.027 70 V CA 0.432 62.568 62.300 -0.275 0.000 0.855 70 V CB 0.867 32.409 31.823 -0.467 0.000 0.995 70 V HN 1.233 nan 8.190 nan 0.000 0.424 71 D N 3.689 124.030 120.400 -0.099 0.000 3.798 71 D HA -0.262 4.378 4.640 -0.000 0.000 0.150 71 D C 1.082 177.406 176.300 0.039 0.000 0.953 71 D CA 2.094 56.094 54.000 -0.001 0.000 1.089 71 D CB -0.219 40.634 40.800 0.087 0.000 0.535 71 D HN 0.613 nan 8.370 nan 0.000 0.563 72 R N -1.589 118.993 120.500 0.137 0.000 2.521 72 R HA 0.213 4.553 4.340 -0.000 0.000 0.289 72 R C 0.403 176.824 176.300 0.203 0.000 0.936 72 R CA 0.589 56.763 56.100 0.123 0.000 1.089 72 R CB 0.513 30.854 30.300 0.068 0.000 1.348 72 R HN 0.523 nan 8.270 nan 0.000 0.536 73 H N -1.108 117.944 119.070 -0.031 0.000 2.923 73 H HA 0.363 4.919 4.556 -0.000 0.000 0.268 73 H C -0.008 175.318 175.328 -0.002 0.000 1.148 73 H CA -0.359 55.694 56.048 0.008 0.000 1.146 73 H CB 0.414 30.174 29.762 -0.004 0.000 1.607 73 H HN -0.036 nan 8.280 nan 0.000 0.566 74 I N 1.093 121.463 120.570 -0.334 0.000 2.545 74 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 74 I C 0.073 175.919 176.117 -0.452 0.000 1.040 74 I CA -1.052 59.990 61.300 -0.430 0.000 1.068 74 I CB 2.416 39.947 38.000 -0.781 0.000 1.251 74 I HN 0.208 nan 8.210 nan 0.000 0.424 75 G N 4.099 112.659 108.800 -0.400 0.000 2.416 75 G HA2 0.624 4.584 3.960 -0.000 0.000 0.329 75 G HA3 0.624 4.584 3.960 -0.000 0.000 0.329 75 G C -1.306 173.106 174.900 -0.813 0.000 1.173 75 G CA -0.284 44.325 45.100 -0.818 0.000 0.929 75 G HN 0.666 nan 8.290 nan 0.000 0.475 76 C N 0.777 119.718 119.300 -0.598 0.000 2.609 76 C HA 0.791 5.251 4.460 -0.000 0.000 0.313 76 C C -0.225 174.617 174.990 -0.247 0.000 1.175 76 C CA -0.699 58.162 59.018 -0.262 0.000 1.434 76 C CB 0.861 28.593 27.740 -0.013 0.000 2.005 76 C HN 0.672 nan 8.230 nan 0.000 0.471 77 V N 3.951 123.783 119.914 -0.137 0.000 3.049 77 V HA 0.913 5.033 4.120 -0.000 0.000 0.309 77 V C -1.814 174.236 176.094 -0.073 0.000 1.148 77 V CA -0.360 61.791 62.300 -0.248 0.000 0.990 77 V CB 2.331 34.089 31.823 -0.108 0.000 1.039 77 V HN 0.954 nan 8.190 nan 0.000 0.430 78 Y N 1.325 121.666 120.300 0.068 0.000 2.670 78 Y HA 0.870 5.420 4.550 -0.000 0.000 0.334 78 Y C -0.623 175.319 175.900 0.070 0.000 1.185 78 Y CA -1.228 56.916 58.100 0.074 0.000 1.053 78 Y CB 1.456 39.957 38.460 0.068 0.000 1.298 78 Y HN 0.414 nan 8.280 nan 0.000 0.459 79 S N 0.244 116.116 115.700 0.287 0.000 2.521 79 S HA 0.883 5.353 4.470 -0.000 0.000 0.295 79 S C 0.109 174.826 174.600 0.195 0.000 1.098 79 S CA -0.138 58.178 58.200 0.194 0.000 0.999 79 S CB 1.351 64.622 63.200 0.119 0.000 1.034 79 S HN 1.635 nan 8.310 nan 0.000 0.483 80 G N 1.528 110.428 108.800 0.167 0.000 2.204 80 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.153 80 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.153 80 G C -1.629 173.347 174.900 0.126 0.000 1.295 80 G CA -1.073 44.104 45.100 0.130 0.000 1.257 80 G HN 0.654 nan 8.290 nan 0.000 0.495 81 L N 2.418 123.700 121.223 0.099 0.000 2.363 81 L HA 0.251 4.591 4.340 -0.000 0.000 0.286 81 L C 1.848 178.775 176.870 0.095 0.000 1.106 81 L CA -0.938 53.950 54.840 0.079 0.000 0.859 81 L CB 0.585 42.668 42.059 0.041 0.000 1.223 81 L HN 0.432 nan 8.230 nan 0.000 0.446 82 I N 4.568 125.228 120.570 0.149 0.000 2.113 82 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 82 I C -0.063 176.130 176.117 0.127 0.000 1.064 82 I CA 1.393 62.831 61.300 0.230 0.000 1.320 82 I CB -1.943 36.185 38.000 0.214 0.000 1.028 82 I HN 0.458 nan 8.210 nan 0.000 0.406 83 P HA -0.144 nan 4.420 nan 0.000 0.216 83 P C 1.180 178.508 177.300 0.046 0.000 1.153 83 P CA 1.579 64.718 63.100 0.065 0.000 0.858 83 P CB -0.021 31.707 31.700 0.046 0.000 0.789 84 D N -1.195 119.215 120.400 0.016 0.000 2.178 84 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 84 D C 2.214 178.520 176.300 0.010 0.000 0.980 84 D CA 1.553 55.593 54.000 0.067 0.000 0.842 84 D CB -1.094 39.750 40.800 0.072 0.000 0.948 84 D HN 0.135 nan 8.370 nan 0.000 0.472 85 G N 0.512 109.094 108.800 -0.364 0.000 2.433 85 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 85 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 85 G C 1.694 176.234 174.900 -0.599 0.000 1.186 85 G CA 0.429 44.798 45.100 -1.218 0.000 0.779 85 G HN 0.201 nan 8.290 nan 0.000 0.543 86 R N -0.619 119.787 120.500 -0.156 0.000 2.083 86 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 86 R C 2.334 178.656 176.300 0.037 0.000 1.137 86 R CA 1.615 57.744 56.100 0.047 0.000 0.951 86 R CB -0.694 29.671 30.300 0.108 0.000 0.851 86 R HN 0.595 nan 8.270 nan 0.000 0.434 87 H N 0.575 119.654 119.070 0.015 0.000 2.357 87 H HA -0.184 4.372 4.556 -0.000 0.000 0.296 87 H C 1.901 177.274 175.328 0.075 0.000 1.108 87 H CA 1.973 58.077 56.048 0.093 0.000 1.273 87 H CB -0.118 29.757 29.762 0.189 0.000 1.367 87 H HN 0.091 nan 8.280 nan 0.000 0.498 88 L N -0.280 120.983 121.223 0.066 0.000 2.093 88 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 88 L C 2.295 179.040 176.870 -0.209 0.000 1.085 88 L CA 1.144 55.883 54.840 -0.169 0.000 0.755 88 L CB -0.497 41.326 42.059 -0.394 0.000 0.904 88 L HN 0.268 nan 8.230 nan 0.000 0.435 89 V N -0.130 119.709 119.914 -0.124 0.000 2.427 89 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 89 V C 2.183 178.222 176.094 -0.092 0.000 1.051 89 V CA 2.029 64.290 62.300 -0.065 0.000 1.048 89 V CB -0.902 30.939 31.823 0.030 0.000 0.666 89 V HN 0.546 nan 8.190 nan 0.000 0.456 90 N N 0.128 118.759 118.700 -0.114 0.000 2.069 90 N HA -0.269 4.471 4.740 -0.000 0.000 0.191 90 N C 2.040 177.434 175.510 -0.192 0.000 1.031 90 N CA 1.509 54.480 53.050 -0.132 0.000 0.852 90 N CB -0.195 38.206 38.487 -0.145 0.000 1.018 90 N HN 0.279 nan 8.380 nan 0.000 0.423 91 R N 1.041 121.355 120.500 -0.310 0.000 2.081 91 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 91 R C 2.164 178.277 176.300 -0.311 0.000 1.131 91 R CA 1.695 57.538 56.100 -0.429 0.000 0.960 91 R CB -1.000 28.810 30.300 -0.817 0.000 0.856 91 R HN 0.229 nan 8.270 nan 0.000 0.436 92 G N 0.140 108.798 108.800 -0.237 0.000 2.440 92 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 92 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 92 G C 1.441 176.393 174.900 0.086 0.000 1.154 92 G CA 0.919 45.999 45.100 -0.034 0.000 0.767 92 G HN 0.357 nan 8.290 nan 0.000 0.552 93 R N 0.389 120.879 120.500 -0.017 0.000 2.081 93 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 93 R C 2.610 178.894 176.300 -0.026 0.000 1.131 93 R CA 1.522 57.605 56.100 -0.028 0.000 0.960 93 R CB -0.276 29.996 30.300 -0.046 0.000 0.856 93 R HN 0.494 nan 8.270 nan 0.000 0.436 94 E N 0.265 120.429 120.200 -0.061 0.000 2.072 94 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 94 E C 1.884 178.466 176.600 -0.030 0.000 0.985 94 E CA 0.899 57.266 56.400 -0.056 0.000 0.801 94 E CB -0.004 29.640 29.700 -0.093 0.000 0.750 94 E HN 0.187 nan 8.360 nan 0.000 0.452 95 E N 0.878 121.050 120.200 -0.046 0.000 2.085 95 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 95 E C 1.827 178.486 176.600 0.098 0.000 0.994 95 E CA 1.393 57.788 56.400 -0.007 0.000 0.801 95 E CB -0.182 29.466 29.700 -0.086 0.000 0.743 95 E HN 0.278 nan 8.360 nan 0.000 0.453 96 A N 0.177 123.063 122.820 0.110 0.000 1.930 96 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 96 A C 2.344 180.005 177.584 0.128 0.000 1.176 96 A CA 1.548 53.661 52.037 0.125 0.000 0.632 96 A CB -0.706 18.313 19.000 0.032 0.000 0.819 96 A HN 0.314 nan 8.150 nan 0.000 0.445 97 A N -0.243 122.616 122.820 0.065 0.000 1.877 97 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 97 A C 2.511 180.121 177.584 0.043 0.000 1.186 97 A CA 2.279 54.341 52.037 0.042 0.000 0.620 97 A CB -1.087 17.918 19.000 0.008 0.000 0.822 97 A HN 0.708 nan 8.150 nan 0.000 0.443 98 S N -1.298 114.425 115.700 0.039 0.000 2.365 98 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 98 S C 1.845 176.444 174.600 -0.002 0.000 1.039 98 S CA 1.901 60.103 58.200 0.004 0.000 1.033 98 S CB -0.604 62.603 63.200 0.011 0.000 0.887 98 S HN 0.575 nan 8.310 nan 0.000 0.447 99 F N 2.224 122.161 119.950 -0.021 0.000 2.134 99 F HA -0.000 4.527 4.527 -0.000 0.000 0.299 99 F C 2.402 178.213 175.800 0.018 0.000 1.097 99 F CA 2.155 60.178 58.000 0.039 0.000 1.264 99 F CB -0.441 38.651 39.000 0.153 0.000 1.001 99 F HN 0.225 nan 8.300 nan 0.000 0.479 100 K N 0.606 121.151 120.400 0.242 0.000 2.057 100 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 100 K C 2.351 178.929 176.600 -0.035 0.000 1.050 100 K CA 1.548 57.915 56.287 0.134 0.000 0.935 100 K CB -0.300 32.271 32.500 0.118 0.000 0.715 100 K HN 0.245 nan 8.250 nan 0.000 0.439 101 K N 0.482 120.840 120.400 -0.071 0.000 2.103 101 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 101 K C 2.101 178.577 176.600 -0.206 0.000 1.048 101 K CA 1.324 57.544 56.287 -0.111 0.000 0.930 101 K CB -0.056 32.386 32.500 -0.096 0.000 0.716 101 K HN 0.141 nan 8.250 nan 0.000 0.444 102 L N -0.204 120.785 121.223 -0.390 0.000 2.168 102 L HA -0.007 4.333 4.340 -0.000 0.000 0.203 102 L C 1.211 177.720 176.870 -0.602 0.000 1.078 102 L CA 1.436 55.916 54.840 -0.599 0.000 0.780 102 L CB -0.122 41.355 42.059 -0.969 0.000 0.939 102 L HN 0.150 nan 8.230 nan 0.000 0.451 103 Y N -0.942 119.174 120.300 -0.306 0.000 2.458 103 Y HA 0.220 4.770 4.550 -0.000 0.000 0.256 103 Y C 1.788 177.604 175.900 -0.139 0.000 1.159 103 Y CA 0.000 57.925 58.100 -0.292 0.000 1.261 103 Y CB -0.037 38.073 38.460 -0.584 0.000 1.119 103 Y HN 0.163 nan 8.280 nan 0.000 0.524 104 K N -0.254 120.148 120.400 0.004 0.000 4.378 104 K HA -0.260 4.060 4.320 -0.000 0.000 0.416 104 K C 0.485 177.125 176.600 0.067 0.000 0.469 104 K CA 1.965 58.267 56.287 0.026 0.000 1.807 104 K CB -1.724 30.790 32.500 0.023 0.000 0.965 104 K HN 0.296 nan 8.250 nan 0.000 0.530 105 T N 2.862 117.488 114.554 0.121 0.000 2.884 105 T HA 0.412 4.762 4.350 -0.000 0.000 0.298 105 T C -2.616 172.213 174.700 0.216 0.000 0.998 105 T CA -1.756 60.428 62.100 0.139 0.000 1.124 105 T CB 0.806 69.767 68.868 0.155 0.000 0.931 105 T HN 0.225 nan 8.240 nan 0.000 0.531 106 P HA 0.112 nan 4.420 nan 0.000 0.267 106 P C 0.202 177.544 177.300 0.070 0.000 1.200 106 P CA -0.316 62.779 63.100 -0.008 0.000 0.772 106 P CB 0.404 31.890 31.700 -0.357 0.000 0.855 107 I N 3.922 124.522 120.570 0.051 0.000 2.668 107 I HA 0.049 4.219 4.170 -0.000 0.000 0.285 107 I C -2.076 173.980 176.117 -0.102 0.000 1.168 107 I CA -1.990 59.103 61.300 -0.345 0.000 1.424 107 I CB 0.448 38.162 38.000 -0.477 0.000 1.377 107 I HN 0.223 nan 8.210 nan 0.000 0.560 108 P HA 0.030 nan 4.420 nan 0.000 0.269 108 P C 0.480 177.716 177.300 -0.106 0.000 1.209 108 P CA -0.267 62.779 63.100 -0.090 0.000 0.776 108 P CB 0.584 32.219 31.700 -0.109 0.000 0.876 109 I N 4.579 125.086 120.570 -0.105 0.000 2.226 109 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 109 I C -0.833 175.237 176.117 -0.078 0.000 1.100 109 I CA 1.456 62.739 61.300 -0.028 0.000 1.374 109 I CB -2.553 35.482 38.000 0.059 0.000 1.057 109 I HN 0.462 nan 8.210 nan 0.000 0.413 110 P HA -0.116 nan 4.420 nan 0.000 0.215 110 P C 1.685 178.882 177.300 -0.171 0.000 1.157 110 P CA 2.007 65.039 63.100 -0.113 0.000 0.863 110 P CB -0.045 31.659 31.700 0.007 0.000 0.787 111 A N -1.045 121.688 122.820 -0.145 0.000 1.902 111 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 111 A C 2.116 179.578 177.584 -0.203 0.000 1.181 111 A CA 1.425 53.364 52.037 -0.163 0.000 0.623 111 A CB -1.880 16.970 19.000 -0.250 0.000 0.818 111 A HN 0.161 nan 8.150 nan 0.000 0.443 112 F N 1.038 120.781 119.950 -0.345 0.000 2.171 112 F HA -0.014 4.513 4.527 -0.000 0.000 0.300 112 F C 2.419 177.947 175.800 -0.453 0.000 1.090 112 F CA 0.906 58.687 58.000 -0.365 0.000 1.293 112 F CB -0.430 38.370 39.000 -0.333 0.000 1.013 112 F HN 0.243 nan 8.300 nan 0.000 0.486 113 A N -0.226 122.262 122.820 -0.553 0.000 1.902 113 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 113 A C 1.934 178.950 177.584 -0.946 0.000 1.181 113 A CA 1.992 53.527 52.037 -0.837 0.000 0.623 113 A CB -1.222 17.072 19.000 -1.176 0.000 0.818 113 A HN 0.452 nan 8.150 nan 0.000 0.443 114 D N -1.114 118.929 120.400 -0.596 0.000 2.219 114 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 114 D C 2.150 178.298 176.300 -0.254 0.000 0.970 114 D CA 0.737 54.576 54.000 -0.269 0.000 0.851 114 D CB 0.018 40.796 40.800 -0.036 0.000 0.943 114 D HN 0.152 nan 8.370 nan 0.000 0.488 115 R N -0.070 120.210 120.500 -0.368 0.000 2.081 115 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 115 R C 2.399 178.468 176.300 -0.385 0.000 1.131 115 R CA 0.586 56.493 56.100 -0.322 0.000 0.960 115 R CB -0.894 29.186 30.300 -0.368 0.000 0.856 115 R HN 0.356 nan 8.270 nan 0.000 0.436 116 L N -0.583 120.244 121.223 -0.660 0.000 2.109 116 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 116 L C 2.455 179.142 176.870 -0.304 0.000 1.086 116 L CA 1.312 55.794 54.840 -0.597 0.000 0.760 116 L CB -0.863 40.623 42.059 -0.956 0.000 0.910 116 L HN 0.298 nan 8.230 nan 0.000 0.437 117 G N -0.729 107.907 108.800 -0.274 0.000 2.433 117 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 117 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 117 G C 1.466 176.395 174.900 0.049 0.000 1.186 117 G CA 0.203 45.305 45.100 0.004 0.000 0.779 117 G HN 0.270 nan 8.290 nan 0.000 0.543 118 Q N -0.562 119.262 119.800 0.039 0.000 2.124 118 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 118 Q C 2.211 178.292 176.000 0.134 0.000 0.977 118 Q CA 1.101 56.947 55.803 0.073 0.000 0.850 118 Q CB -0.475 28.299 28.738 0.061 0.000 0.901 118 Q HN 0.646 nan 8.270 nan 0.000 0.429 119 Y N 1.146 121.436 120.300 -0.017 0.000 2.200 119 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 119 Y C 2.246 178.270 175.900 0.207 0.000 1.137 119 Y CA 0.956 59.100 58.100 0.073 0.000 1.163 119 Y CB -0.171 38.268 38.460 -0.036 0.000 0.988 119 Y HN -0.164 nan 8.280 nan 0.000 0.518 120 V N 0.558 120.512 119.914 0.066 0.000 2.358 120 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 120 V C 2.439 178.611 176.094 0.129 0.000 1.047 120 V CA 2.081 64.403 62.300 0.036 0.000 1.035 120 V CB -0.685 31.082 31.823 -0.093 0.000 0.658 120 V HN 0.397 nan 8.190 nan 0.000 0.452 121 Q N 0.432 120.278 119.800 0.077 0.000 2.181 121 Q HA -0.204 4.136 4.340 -0.000 0.000 0.205 121 Q C 2.225 178.237 176.000 0.021 0.000 0.980 121 Q CA 2.039 57.866 55.803 0.040 0.000 0.862 121 Q CB -0.272 28.479 28.738 0.022 0.000 0.905 121 Q HN 0.618 nan 8.270 nan 0.000 0.429 122 A N -0.182 122.670 122.820 0.054 0.000 1.972 122 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 122 A C 1.200 178.753 177.584 -0.052 0.000 1.169 122 A CA 1.416 53.455 52.037 0.002 0.000 0.635 122 A CB -0.726 18.297 19.000 0.038 0.000 0.810 122 A HN 0.472 nan 8.150 nan 0.000 0.446 123 H N -0.279 118.771 119.070 -0.033 0.000 2.566 123 H HA 0.138 4.694 4.556 -0.000 0.000 0.280 123 H C 1.274 176.567 175.328 -0.058 0.000 1.042 123 H CA 1.207 57.235 56.048 -0.033 0.000 1.168 123 H CB -0.037 29.695 29.762 -0.051 0.000 1.340 123 H HN 0.582 nan 8.280 nan 0.000 0.597 124 T N -3.330 111.205 114.554 -0.032 0.000 3.170 124 T HA 0.195 4.545 4.350 -0.000 0.000 0.288 124 T C 1.046 175.604 174.700 -0.238 0.000 0.992 124 T CA -0.182 61.857 62.100 -0.102 0.000 0.909 124 T CB -0.202 68.621 68.868 -0.075 0.000 1.133 124 T HN 0.222 nan 8.240 nan 0.000 0.530 125 L N -0.291 120.702 121.223 -0.385 0.000 2.590 125 L HA 0.481 4.821 4.340 -0.000 0.000 0.227 125 L C -0.473 175.878 176.870 -0.865 0.000 1.099 125 L CA -0.157 54.264 54.840 -0.699 0.000 0.872 125 L CB 0.226 41.690 42.059 -0.991 0.000 1.088 125 L HN 0.283 nan 8.230 nan 0.000 0.479 126 Y N -1.547 118.684 120.300 -0.116 0.000 2.581 126 Y HA 0.192 4.742 4.550 -0.000 0.000 0.345 126 Y C 0.689 176.531 175.900 -0.096 0.000 1.036 126 Y CA -1.437 56.601 58.100 -0.103 0.000 1.042 126 Y CB 0.743 39.138 38.460 -0.109 0.000 1.289 126 Y HN -0.048 nan 8.280 nan 0.000 0.471 127 N N -1.239 117.511 118.700 0.084 0.000 2.322 127 N HA -0.015 4.725 4.740 -0.000 0.000 0.194 127 N C 0.354 175.872 175.510 0.015 0.000 1.126 127 N CA 0.507 53.570 53.050 0.021 0.000 0.845 127 N CB 0.186 38.675 38.487 0.003 0.000 0.976 127 N HN 0.486 nan 8.380 nan 0.000 0.475 128 S N -0.379 115.338 115.700 0.029 0.000 2.575 128 S HA 0.138 4.608 4.470 -0.000 0.000 0.215 128 S C 0.611 175.187 174.600 -0.040 0.000 0.966 128 S CA -0.216 57.971 58.200 -0.023 0.000 0.911 128 S CB -0.257 62.905 63.200 -0.063 0.000 0.780 128 S HN 0.270 nan 8.310 nan 0.000 0.514 129 V N -1.333 118.569 119.914 -0.020 0.000 3.160 129 V HA 0.716 4.836 4.120 -0.000 0.000 0.310 129 V C -0.683 175.388 176.094 -0.038 0.000 1.181 129 V CA -1.552 60.723 62.300 -0.042 0.000 1.047 129 V CB 1.828 33.615 31.823 -0.060 0.000 1.068 129 V HN 0.339 nan 8.190 nan 0.000 0.441 130 R N 1.455 121.912 120.500 -0.072 0.000 2.664 130 R HA 0.719 5.059 4.340 -0.000 0.000 0.286 130 R C -2.812 173.409 176.300 -0.132 0.000 0.967 130 R CA -1.746 54.300 56.100 -0.090 0.000 0.933 130 R CB 2.107 32.339 30.300 -0.113 0.000 1.146 130 R HN 0.621 nan 8.270 nan 0.000 0.468 131 P HA 0.073 nan 4.420 nan 0.000 0.273 131 P C -0.986 176.219 177.300 -0.159 0.000 1.250 131 P CA -0.113 62.956 63.100 -0.053 0.000 0.793 131 P CB 0.333 32.039 31.700 0.010 0.000 1.011 132 F N -0.057 119.834 119.950 -0.098 0.000 2.456 132 F HA 0.297 4.824 4.527 -0.000 0.000 0.358 132 F C 1.759 177.525 175.800 -0.056 0.000 1.095 132 F CA 0.524 58.452 58.000 -0.119 0.000 1.216 132 F CB 0.160 39.073 39.000 -0.145 0.000 1.125 132 F HN 0.278 nan 8.300 nan 0.000 0.549 133 G N 3.080 111.933 108.800 0.089 0.000 3.530 133 G HA2 0.436 4.396 3.960 -0.000 0.000 0.269 133 G HA3 0.436 4.396 3.960 -0.000 0.000 0.269 133 G C -0.822 174.139 174.900 0.101 0.000 1.314 133 G CA 0.024 45.171 45.100 0.078 0.000 1.441 133 G HN 0.581 nan 8.290 nan 0.000 0.595 134 V N -4.166 115.823 119.914 0.124 0.000 3.120 134 V HA 0.804 4.924 4.120 -0.000 0.000 0.303 134 V C -0.624 175.537 176.094 0.112 0.000 1.238 134 V CA -1.063 61.304 62.300 0.111 0.000 1.008 134 V CB 1.690 33.541 31.823 0.047 0.000 1.064 134 V HN -0.020 nan 8.190 nan 0.000 0.434 135 S N 1.105 116.888 115.700 0.138 0.000 2.472 135 S HA 0.838 5.308 4.470 -0.000 0.000 0.303 135 S C -0.263 174.447 174.600 0.185 0.000 1.099 135 S CA -0.395 57.885 58.200 0.134 0.000 1.077 135 S CB 1.753 65.022 63.200 0.114 0.000 1.031 135 S HN 1.006 nan 8.310 nan 0.000 0.487 136 T N 3.124 117.798 114.554 0.200 0.000 2.824 136 T HA 0.549 4.899 4.350 -0.000 0.000 0.282 136 T C -0.569 174.318 174.700 0.312 0.000 0.993 136 T CA -0.347 61.931 62.100 0.295 0.000 0.967 136 T CB 0.679 69.721 68.868 0.291 0.000 0.960 136 T HN 0.413 nan 8.240 nan 0.000 0.441 137 I N 4.975 125.705 120.570 0.268 0.000 2.362 137 I HA 0.620 4.790 4.170 -0.000 0.000 0.289 137 I C -0.664 175.647 176.117 0.323 0.000 0.994 137 I CA -0.762 60.651 61.300 0.187 0.000 1.158 137 I CB 0.662 38.760 38.000 0.164 0.000 1.315 137 I HN 0.635 nan 8.210 nan 0.000 0.451 138 F N 3.778 123.911 119.950 0.305 0.000 2.685 138 F HA 1.009 5.536 4.527 -0.000 0.000 0.315 138 F C -0.130 175.954 175.800 0.474 0.000 1.126 138 F CA -0.814 57.313 58.000 0.212 0.000 0.950 138 F CB 1.505 40.578 39.000 0.122 0.000 1.360 138 F HN 0.585 nan 8.300 nan 0.000 0.469 139 G N -0.871 108.292 108.800 0.605 0.000 2.317 139 G HA2 0.652 4.612 3.960 -0.000 0.000 0.293 139 G HA3 0.652 4.612 3.960 -0.000 0.000 0.293 139 G C -1.067 174.085 174.900 0.421 0.000 1.287 139 G CA 0.022 45.447 45.100 0.541 0.000 0.850 139 G HN 2.025 nan 8.290 nan 0.000 0.515 140 G N -2.351 106.638 108.800 0.316 0.000 2.325 140 G HA2 0.609 4.569 3.960 -0.000 0.000 0.295 140 G HA3 0.609 4.569 3.960 -0.000 0.000 0.295 140 G C -1.829 173.207 174.900 0.226 0.000 1.274 140 G CA 0.345 45.571 45.100 0.210 0.000 0.857 140 G HN 1.495 nan 8.290 nan 0.000 0.499 141 V N 1.719 121.753 119.914 0.199 0.000 2.581 141 V HA 0.726 4.846 4.120 -0.000 0.000 0.303 141 V C -0.427 175.822 176.094 0.259 0.000 1.041 141 V CA -0.001 62.422 62.300 0.205 0.000 0.907 141 V CB 1.481 33.372 31.823 0.113 0.000 0.994 141 V HN 1.151 nan 8.190 nan 0.000 0.442 142 D N 2.049 122.601 120.400 0.254 0.000 2.867 142 D HA 0.229 4.869 4.640 -0.000 0.000 0.308 142 D C 0.882 177.275 176.300 0.155 0.000 1.202 142 D CA -0.798 53.327 54.000 0.208 0.000 1.035 142 D CB 0.822 41.739 40.800 0.196 0.000 1.427 142 D HN 0.209 nan 8.370 nan 0.000 0.570 143 K N -0.777 119.692 120.400 0.116 0.000 2.207 143 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 143 K C -0.354 176.305 176.600 0.099 0.000 1.046 143 K CA 1.921 58.262 56.287 0.089 0.000 0.929 143 K CB -0.585 31.961 32.500 0.077 0.000 0.720 143 K HN 0.586 nan 8.250 nan 0.000 0.463 144 N N -0.926 117.864 118.700 0.150 0.000 2.733 144 N HA 0.328 5.068 4.740 -0.000 0.000 0.271 144 N C -0.311 175.278 175.510 0.131 0.000 1.720 144 N CA 0.075 53.202 53.050 0.129 0.000 0.803 144 N CB 1.213 39.770 38.487 0.116 0.000 1.208 144 N HN 0.301 nan 8.380 nan 0.000 0.498 145 G N -0.429 108.420 108.800 0.081 0.000 2.483 145 G HA2 0.412 4.372 3.960 -0.000 0.000 0.521 145 G HA3 0.412 4.372 3.960 -0.000 0.000 0.521 145 G C -1.309 173.549 174.900 -0.069 0.000 1.278 145 G CA -0.499 44.574 45.100 -0.044 0.000 0.965 145 G HN 0.814 nan 8.290 nan 0.000 0.504 146 A N -0.437 122.238 122.820 -0.241 0.000 2.311 146 A HA 0.959 5.279 4.320 -0.000 0.000 0.334 146 A C -0.488 176.840 177.584 -0.426 0.000 1.139 146 A CA -0.115 51.840 52.037 -0.136 0.000 0.830 146 A CB 1.294 20.245 19.000 -0.081 0.000 1.234 146 A HN 1.550 nan 8.150 nan 0.000 0.483 147 H N -0.604 118.509 119.070 0.071 0.000 2.947 147 H HA 0.582 5.138 4.556 -0.000 0.000 0.354 147 H C -1.309 174.035 175.328 0.027 0.000 1.085 147 H CA -0.428 55.651 56.048 0.051 0.000 1.253 147 H CB 1.488 31.387 29.762 0.227 0.000 1.757 147 H HN 0.583 nan 8.280 nan 0.000 0.523 148 L N 2.877 124.061 121.223 -0.065 0.000 2.346 148 L HA 0.627 4.967 4.340 -0.000 0.000 0.274 148 L C -1.676 174.983 176.870 -0.351 0.000 1.007 148 L CA -0.499 54.286 54.840 -0.091 0.000 0.818 148 L CB 0.907 42.917 42.059 -0.081 0.000 1.284 148 L HN 0.656 nan 8.230 nan 0.000 0.424 149 Y N 3.774 123.923 120.300 -0.252 0.000 2.571 149 Y HA 0.660 5.210 4.550 -0.000 0.000 0.341 149 Y C -0.565 175.049 175.900 -0.478 0.000 1.076 149 Y CA -0.649 57.225 58.100 -0.376 0.000 1.029 149 Y CB 2.257 40.129 38.460 -0.981 0.000 1.308 149 Y HN 0.560 nan 8.280 nan 0.000 0.461 150 M N 3.442 123.029 119.600 -0.021 0.000 2.326 150 M HA 0.609 5.089 4.480 -0.000 0.000 0.292 150 M C -2.350 174.086 176.300 0.226 0.000 1.081 150 M CA -0.998 54.274 55.300 -0.046 0.000 0.919 150 M CB 1.681 34.048 32.600 -0.387 0.000 1.634 150 M HN 0.635 nan 8.290 nan 0.000 0.451 151 L N 4.864 126.242 121.223 0.259 0.000 2.349 151 L HA 0.583 4.923 4.340 -0.000 0.000 0.278 151 L C -0.856 176.113 176.870 0.164 0.000 0.996 151 L CA -0.034 54.967 54.840 0.267 0.000 0.825 151 L CB 1.402 43.627 42.059 0.277 0.000 1.243 151 L HN 0.614 nan 8.230 nan 0.000 0.412 152 E N 5.116 125.401 120.200 0.142 0.000 2.314 152 E HA 0.350 4.700 4.350 -0.000 0.000 0.262 152 E C -2.062 174.591 176.600 0.087 0.000 1.093 152 E CA -2.262 54.204 56.400 0.110 0.000 0.908 152 E CB 0.423 30.189 29.700 0.110 0.000 1.091 152 E HN 0.415 nan 8.360 nan 0.000 0.425 153 P HA -0.134 nan 4.420 nan 0.000 0.223 153 P C 1.117 178.465 177.300 0.081 0.000 1.144 153 P CA 1.356 64.518 63.100 0.102 0.000 0.783 153 P CB 0.194 31.955 31.700 0.102 0.000 0.771 154 S N -2.208 113.526 115.700 0.057 0.000 2.522 154 S HA 0.174 4.644 4.470 -0.000 0.000 0.227 154 S C 1.752 176.368 174.600 0.026 0.000 0.986 154 S CA 0.747 58.966 58.200 0.032 0.000 0.929 154 S CB -1.039 62.174 63.200 0.022 0.000 0.769 154 S HN 0.268 nan 8.310 nan 0.000 0.529 155 G N 0.593 109.418 108.800 0.041 0.000 2.194 155 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.236 155 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.236 155 G C 0.153 175.073 174.900 0.033 0.000 0.987 155 G CA 0.173 45.300 45.100 0.045 0.000 0.635 155 G HN 0.914 nan 8.290 nan 0.000 0.520 156 S N 0.496 116.180 115.700 -0.027 0.000 2.549 156 S HA 0.658 5.128 4.470 -0.000 0.000 0.279 156 S C -0.164 174.369 174.600 -0.113 0.000 1.321 156 S CA 0.528 58.615 58.200 -0.188 0.000 1.054 156 S CB 0.324 63.454 63.200 -0.116 0.000 0.899 156 S HN 1.666 nan 8.310 nan 0.000 0.497 157 Y N 1.364 121.412 120.300 -0.420 0.000 2.592 157 Y HA 0.774 5.324 4.550 -0.000 0.000 0.334 157 Y C -1.784 173.859 175.900 -0.429 0.000 1.136 157 Y CA -1.807 56.179 58.100 -0.191 0.000 1.042 157 Y CB 0.250 38.732 38.460 0.036 0.000 1.325 157 Y HN 0.675 nan 8.280 nan 0.000 0.457 158 W N 0.603 122.245 121.300 0.569 0.000 3.042 158 W HA 0.710 5.370 4.660 -0.000 0.000 0.342 158 W C -0.164 176.552 176.519 0.328 0.000 1.240 158 W CA -1.439 56.091 57.345 0.308 0.000 1.166 158 W CB 2.137 31.548 29.460 -0.081 0.000 1.469 158 W HN 0.954 nan 8.180 nan 0.000 0.579 159 G N 0.674 109.615 108.800 0.236 0.000 2.390 159 G HA2 0.530 4.490 3.960 -0.000 0.000 0.270 159 G HA3 0.530 4.490 3.960 -0.000 0.000 0.270 159 G C -1.860 172.955 174.900 -0.142 0.000 1.211 159 G CA -0.010 44.941 45.100 -0.248 0.000 0.842 159 G HN 0.323 nan 8.290 nan 0.000 0.519 160 Y N -0.030 120.150 120.300 -0.200 0.000 2.598 160 Y HA 0.411 4.961 4.550 -0.000 0.000 0.340 160 Y C 1.335 177.167 175.900 -0.113 0.000 1.038 160 Y CA -1.086 56.954 58.100 -0.100 0.000 1.100 160 Y CB 2.619 41.047 38.460 -0.053 0.000 1.281 160 Y HN 0.501 nan 8.280 nan 0.000 0.488 161 K N 0.655 121.106 120.400 0.084 0.000 2.166 161 K HA 0.325 4.645 4.320 -0.000 0.000 0.201 161 K C 0.397 177.013 176.600 0.026 0.000 1.052 161 K CA 0.723 57.019 56.287 0.014 0.000 0.969 161 K CB 0.442 32.939 32.500 -0.004 0.000 0.761 161 K HN 0.800 nan 8.250 nan 0.000 0.459 162 G N -0.285 108.568 108.800 0.088 0.000 2.698 162 G HA2 0.675 4.635 3.960 -0.000 0.000 0.293 162 G HA3 0.675 4.635 3.960 -0.000 0.000 0.293 162 G C -1.934 173.004 174.900 0.062 0.000 1.437 162 G CA -0.417 44.706 45.100 0.039 0.000 0.852 162 G HN 0.134 nan 8.290 nan 0.000 0.499 163 A N -0.823 121.973 122.820 -0.040 0.000 2.604 163 A HA 1.069 5.389 4.320 -0.000 0.000 0.295 163 A C -0.577 176.958 177.584 -0.082 0.000 1.067 163 A CA 0.112 52.066 52.037 -0.139 0.000 0.683 163 A CB 1.461 20.195 19.000 -0.443 0.000 1.281 163 A HN 2.533 nan 8.150 nan 0.000 0.407 164 A N 0.025 122.805 122.820 -0.067 0.000 2.606 164 A HA 0.987 5.307 4.320 -0.000 0.000 0.293 164 A C -0.505 177.075 177.584 -0.006 0.000 1.082 164 A CA 0.054 52.081 52.037 -0.018 0.000 0.685 164 A CB 1.574 20.577 19.000 0.004 0.000 1.284 164 A HN 2.115 nan 8.150 nan 0.000 0.408 165 T N -0.949 113.615 114.554 0.018 0.000 2.802 165 T HA 0.761 5.111 4.350 -0.000 0.000 0.311 165 T C -0.054 174.671 174.700 0.042 0.000 1.405 165 T CA 1.130 63.252 62.100 0.036 0.000 1.016 165 T CB 1.180 70.078 68.868 0.050 0.000 1.352 165 T HN 2.894 nan 8.240 nan 0.000 0.498 166 G N 2.415 111.243 108.800 0.048 0.000 2.549 166 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.404 166 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.404 166 G C 0.312 175.229 174.900 0.028 0.000 1.292 166 G CA 0.511 45.637 45.100 0.044 0.000 0.935 166 G HN 0.975 nan 8.290 nan 0.000 0.512 167 K N -0.246 120.167 120.400 0.020 0.000 2.032 167 K HA -0.067 4.253 4.320 -0.000 0.000 0.218 167 K C 2.282 178.879 176.600 -0.004 0.000 1.054 167 K CA 2.974 59.264 56.287 0.005 0.000 0.941 167 K CB -0.848 31.649 32.500 -0.005 0.000 0.720 167 K HN 1.307 nan 8.250 nan 0.000 0.449 168 G N -0.037 108.756 108.800 -0.011 0.000 3.814 168 G HA2 0.016 3.976 3.960 -0.000 0.000 0.293 168 G HA3 0.016 3.976 3.960 -0.000 0.000 0.293 168 G C 0.791 175.690 174.900 -0.000 0.000 1.243 168 G CA -0.118 44.974 45.100 -0.015 0.000 1.053 168 G HN 0.361 nan 8.290 nan 0.000 0.562 169 R N -0.214 120.293 120.500 0.010 0.000 2.096 169 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 169 R C 1.709 178.020 176.300 0.020 0.000 1.127 169 R CA 1.576 57.686 56.100 0.018 0.000 0.968 169 R CB -0.232 30.084 30.300 0.027 0.000 0.861 169 R HN 0.341 nan 8.270 nan 0.000 0.440 170 Q N 1.353 121.163 119.800 0.017 0.000 2.046 170 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 170 Q C 2.326 178.335 176.000 0.015 0.000 0.975 170 Q CA 2.233 58.047 55.803 0.018 0.000 0.836 170 Q CB -0.146 28.601 28.738 0.014 0.000 0.896 170 Q HN 0.354 nan 8.270 nan 0.000 0.428 171 S N 1.257 116.962 115.700 0.009 0.000 2.353 171 S HA -0.217 4.253 4.470 -0.000 0.000 0.222 171 S C 2.140 176.750 174.600 0.017 0.000 1.035 171 S CA 1.110 59.315 58.200 0.009 0.000 1.025 171 S CB -0.792 62.410 63.200 0.003 0.000 0.902 171 S HN 0.521 nan 8.310 nan 0.000 0.440 172 A N 2.242 125.072 122.820 0.017 0.000 1.859 172 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 172 A C 2.099 179.697 177.584 0.024 0.000 1.198 172 A CA 1.847 53.897 52.037 0.021 0.000 0.629 172 A CB -0.666 18.344 19.000 0.018 0.000 0.830 172 A HN 0.478 nan 8.150 nan 0.000 0.446 173 K N -0.433 119.982 120.400 0.026 0.000 2.113 173 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 173 K C 2.315 178.932 176.600 0.029 0.000 1.047 173 K CA 1.210 57.517 56.287 0.033 0.000 0.928 173 K CB -0.390 32.134 32.500 0.040 0.000 0.716 173 K HN 0.485 nan 8.250 nan 0.000 0.446 174 A N 1.851 124.686 122.820 0.024 0.000 1.858 174 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 174 A C 2.003 179.599 177.584 0.021 0.000 1.190 174 A CA 1.543 53.592 52.037 0.020 0.000 0.617 174 A CB -0.346 18.663 19.000 0.016 0.000 0.827 174 A HN 0.180 nan 8.150 nan 0.000 0.443 175 E N -0.081 120.134 120.200 0.024 0.000 2.085 175 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 175 E C 2.034 178.650 176.600 0.027 0.000 0.994 175 E CA 0.767 57.184 56.400 0.028 0.000 0.801 175 E CB -0.474 29.248 29.700 0.036 0.000 0.743 175 E HN 0.428 nan 8.360 nan 0.000 0.453 176 L N 1.354 122.593 121.223 0.026 0.000 2.046 176 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 176 L C 2.161 179.044 176.870 0.021 0.000 1.077 176 L CA 1.601 56.456 54.840 0.024 0.000 0.747 176 L CB -1.190 40.885 42.059 0.028 0.000 0.896 176 L HN 0.208 nan 8.230 nan 0.000 0.432 177 E N -0.477 119.736 120.200 0.021 0.000 2.153 177 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 177 E C 2.109 178.715 176.600 0.010 0.000 0.988 177 E CA 0.784 57.193 56.400 0.015 0.000 0.811 177 E CB 0.038 29.746 29.700 0.014 0.000 0.746 177 E HN 0.490 nan 8.360 nan 0.000 0.466 178 K N 0.702 121.110 120.400 0.014 0.000 2.002 178 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 178 K C 2.251 178.858 176.600 0.012 0.000 1.048 178 K CA 0.981 57.276 56.287 0.013 0.000 0.930 178 K CB -0.170 32.340 32.500 0.017 0.000 0.714 178 K HN 0.082 nan 8.250 nan 0.000 0.438 179 L N 1.194 122.426 121.223 0.015 0.000 2.042 179 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 179 L C 1.405 178.277 176.870 0.003 0.000 1.076 179 L CA 0.633 55.480 54.840 0.012 0.000 0.749 179 L CB -0.609 41.458 42.059 0.013 0.000 0.893 179 L HN -0.031 nan 8.230 nan 0.000 0.432 185 S N 1.564 117.255 115.700 -0.015 0.000 2.646 185 S HA 0.766 5.236 4.470 -0.000 0.000 0.276 185 S C 1.130 175.746 174.600 0.027 0.000 1.222 185 S CA -0.024 58.176 58.200 0.001 0.000 1.014 185 S CB 1.570 64.771 63.200 0.002 0.000 0.991 185 S HN 1.247 nan 8.310 nan 0.000 0.533 186 A N 1.999 124.863 122.820 0.073 0.000 1.892 186 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 186 A C 2.303 180.024 177.584 0.229 0.000 1.188 186 A CA 1.779 53.934 52.037 0.197 0.000 0.631 186 A CB -0.969 18.176 19.000 0.241 0.000 0.822 186 A HN 0.824 nan 8.150 nan 0.000 0.447 187 R N -0.287 120.329 120.500 0.194 0.000 2.096 187 R HA -0.112 4.228 4.340 -0.000 0.000 0.240 187 R C 2.223 178.476 176.300 -0.078 0.000 1.139 187 R CA 1.747 57.888 56.100 0.069 0.000 0.952 187 R CB -0.397 29.932 30.300 0.048 0.000 0.854 187 R HN 0.570 nan 8.270 nan 0.000 0.436 188 E N -0.295 119.860 120.200 -0.075 0.000 2.047 188 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 188 E C 1.930 178.441 176.600 -0.148 0.000 0.987 188 E CA 1.426 57.738 56.400 -0.146 0.000 0.799 188 E CB -0.380 29.262 29.700 -0.096 0.000 0.752 188 E HN 0.350 nan 8.360 nan 0.000 0.449 189 A N 0.973 123.747 122.820 -0.076 0.000 1.948 189 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 189 A C 2.601 180.126 177.584 -0.098 0.000 1.177 189 A CA 1.727 53.724 52.037 -0.066 0.000 0.636 189 A CB -0.742 18.238 19.000 -0.034 0.000 0.815 189 A HN 0.151 nan 8.150 nan 0.000 0.449 190 V N 0.047 119.879 119.914 -0.138 0.000 2.287 190 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 190 V C 2.453 178.438 176.094 -0.182 0.000 1.053 190 V CA 2.482 64.654 62.300 -0.214 0.000 1.027 190 V CB -0.752 30.837 31.823 -0.389 0.000 0.646 190 V HN 0.581 nan 8.190 nan 0.000 0.447 191 K N -0.468 119.781 120.400 -0.253 0.000 2.001 191 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 191 K C 2.349 178.888 176.600 -0.103 0.000 1.048 191 K CA 1.516 57.608 56.287 -0.325 0.000 0.932 191 K CB -0.316 31.638 32.500 -0.910 0.000 0.715 191 K HN 0.246 nan 8.250 nan 0.000 0.437 192 Q N 0.782 120.514 119.800 -0.113 0.000 2.077 192 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 192 Q C 1.980 178.028 176.000 0.081 0.000 0.989 192 Q CA 2.173 58.011 55.803 0.060 0.000 0.853 192 Q CB -0.517 28.225 28.738 0.008 0.000 0.907 192 Q HN 0.383 nan 8.270 nan 0.000 0.418 193 A N 0.090 122.923 122.820 0.021 0.000 1.865 193 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 193 A C 2.279 179.922 177.584 0.099 0.000 1.191 193 A CA 2.329 54.386 52.037 0.034 0.000 0.623 193 A CB -1.324 17.667 19.000 -0.015 0.000 0.826 193 A HN 0.477 nan 8.150 nan 0.000 0.444 194 A N -0.409 122.478 122.820 0.112 0.000 1.948 194 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 194 A C 2.134 179.903 177.584 0.308 0.000 1.177 194 A CA 2.316 54.481 52.037 0.212 0.000 0.636 194 A CB -0.492 18.601 19.000 0.156 0.000 0.815 194 A HN 0.631 nan 8.150 nan 0.000 0.449 195 K N -0.156 120.389 120.400 0.241 0.000 1.984 195 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 195 K C 1.873 178.596 176.600 0.205 0.000 1.046 195 K CA 1.567 57.977 56.287 0.205 0.000 0.934 195 K CB -0.374 32.242 32.500 0.194 0.000 0.717 195 K HN 0.472 nan 8.250 nan 0.000 0.438 196 I N 1.097 121.757 120.570 0.150 0.000 2.185 196 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 196 I C 2.231 178.409 176.117 0.102 0.000 1.088 196 I CA 1.190 62.553 61.300 0.105 0.000 1.347 196 I CB -0.573 37.469 38.000 0.070 0.000 1.041 196 I HN 0.205 nan 8.210 nan 0.000 0.415 197 I N 0.009 120.655 120.570 0.127 0.000 2.202 197 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 197 I C 2.458 178.573 176.117 -0.003 0.000 1.091 197 I CA 1.627 62.958 61.300 0.051 0.000 1.368 197 I CB -0.765 37.280 38.000 0.075 0.000 1.058 197 I HN 0.052 nan 8.210 nan 0.000 0.410 198 Y N -0.079 120.257 120.300 0.061 0.000 2.097 198 Y HA -0.178 4.372 4.550 -0.000 0.000 0.282 198 Y C 1.504 177.438 175.900 0.057 0.000 1.152 198 Y CA 0.763 58.926 58.100 0.105 0.000 1.136 198 Y CB -0.620 37.938 38.460 0.164 0.000 0.975 198 Y HN -0.004 nan 8.280 nan 0.000 0.498 202 H N 0.750 119.688 119.070 -0.219 0.000 2.559 202 H HA 0.166 4.722 4.556 -0.000 0.000 0.273 202 H C 1.495 176.703 175.328 -0.200 0.000 1.000 202 H CA 1.792 57.628 56.048 -0.354 0.000 1.195 202 H CB 0.182 29.500 29.762 -0.741 0.000 1.368 202 H HN 0.443 nan 8.280 nan 0.000 0.592 203 E N 0.472 120.539 120.200 -0.222 0.000 2.153 203 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 203 E C 0.818 177.290 176.600 -0.213 0.000 0.988 203 E CA 1.268 57.545 56.400 -0.205 0.000 0.811 203 E CB -0.186 29.464 29.700 -0.083 0.000 0.746 203 E HN 0.595 nan 8.360 nan 0.000 0.466 204 D N -0.752 119.546 120.400 -0.171 0.000 2.348 204 D HA 0.007 4.647 4.640 -0.000 0.000 0.248 204 D C 0.191 176.398 176.300 -0.154 0.000 1.142 204 D CA 0.418 54.344 54.000 -0.124 0.000 0.904 204 D CB -0.240 40.514 40.800 -0.077 0.000 0.901 204 D HN 0.183 nan 8.370 nan 0.000 0.523 205 N N -0.106 118.429 118.700 -0.276 0.000 2.066 205 N HA -0.069 4.671 4.740 -0.000 0.000 0.223 205 N C -0.812 174.436 175.510 -0.436 0.000 1.403 205 N CA -0.266 52.627 53.050 -0.263 0.000 0.766 205 N CB 0.295 38.676 38.487 -0.178 0.000 1.207 205 N HN -0.044 nan 8.380 nan 0.000 0.545 206 K N 1.084 121.201 120.400 -0.471 0.000 2.166 206 K HA -0.042 4.278 4.320 -0.000 0.000 0.258 206 K C -0.939 175.588 176.600 -0.122 0.000 1.207 206 K CA 0.418 56.479 56.287 -0.376 0.000 1.227 206 K CB -0.024 32.357 32.500 -0.199 0.000 0.872 206 K HN 0.061 nan 8.250 nan 0.000 0.426 207 D N 3.131 123.650 120.400 0.199 0.000 2.299 207 D HA 0.551 5.191 4.640 -0.000 0.000 0.243 207 D C -0.728 175.693 176.300 0.201 0.000 0.982 207 D CA -0.761 53.362 54.000 0.205 0.000 0.924 207 D CB 0.904 41.752 40.800 0.080 0.000 1.238 207 D HN 0.451 nan 8.370 nan 0.000 0.484 208 F N -0.802 119.040 119.950 -0.179 0.000 2.726 208 F HA 0.656 5.183 4.527 -0.000 0.000 0.324 208 F C -1.003 174.678 175.800 -0.198 0.000 1.140 208 F CA -1.005 56.857 58.000 -0.230 0.000 0.964 208 F CB 1.432 40.158 39.000 -0.457 0.000 1.399 208 F HN 0.190 nan 8.300 nan 0.000 0.491 209 E N 1.630 121.703 120.200 -0.211 0.000 2.234 209 E HA 0.469 4.819 4.350 -0.000 0.000 0.266 209 E C -2.027 174.528 176.600 -0.075 0.000 0.877 209 E CA -1.096 55.147 56.400 -0.262 0.000 0.758 209 E CB 2.334 31.977 29.700 -0.095 0.000 1.170 209 E HN 0.759 nan 8.360 nan 0.000 0.415 210 L N 3.439 124.585 121.223 -0.127 0.000 2.350 210 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 210 L C -0.807 176.104 176.870 0.067 0.000 1.099 210 L CA 0.202 55.083 54.840 0.068 0.000 0.808 210 L CB 1.298 43.432 42.059 0.126 0.000 1.149 210 L HN 0.653 nan 8.230 nan 0.000 0.442 211 E N 4.336 124.591 120.200 0.092 0.000 2.263 211 E HA 0.593 4.943 4.350 -0.000 0.000 0.268 211 E C -1.663 174.978 176.600 0.068 0.000 0.884 211 E CA -0.506 55.950 56.400 0.094 0.000 0.766 211 E CB 1.486 31.256 29.700 0.117 0.000 1.196 211 E HN 0.650 nan 8.360 nan 0.000 0.416 212 I N 2.024 122.613 120.570 0.033 0.000 2.828 212 I HA 0.484 4.654 4.170 -0.000 0.000 0.302 212 I C -0.608 175.435 176.117 -0.124 0.000 1.101 212 I CA -0.627 60.652 61.300 -0.036 0.000 1.031 212 I CB 2.298 40.239 38.000 -0.098 0.000 1.231 212 I HN 0.533 nan 8.210 nan 0.000 0.427 213 S N 2.393 118.018 115.700 -0.125 0.000 2.570 213 S HA 0.833 5.303 4.470 -0.000 0.000 0.270 213 S C -1.982 172.672 174.600 0.090 0.000 1.149 213 S CA -0.725 57.343 58.200 -0.220 0.000 0.837 213 S CB 2.342 65.207 63.200 -0.558 0.000 1.124 213 S HN 0.822 nan 8.310 nan 0.000 0.465 214 W N -0.612 120.542 121.300 -0.243 0.000 3.074 214 W HA 0.784 5.444 4.660 -0.000 0.000 0.332 214 W C -1.920 174.543 176.519 -0.094 0.000 1.253 214 W CA -2.208 55.072 57.345 -0.109 0.000 1.180 214 W CB 0.640 30.036 29.460 -0.107 0.000 1.445 214 W HN 1.127 nan 8.180 nan 0.000 0.573 215 C N 3.013 122.344 119.300 0.051 0.000 2.571 215 C HA 0.725 5.185 4.460 -0.000 0.000 0.343 215 C C -0.909 173.992 174.990 -0.147 0.000 1.082 215 C CA 0.001 58.980 59.018 -0.065 0.000 1.339 215 C CB 0.067 27.896 27.740 0.148 0.000 1.893 215 C HN 0.713 nan 8.230 nan 0.000 0.445 216 S N 4.243 119.739 115.700 -0.339 0.000 2.532 216 S HA 0.476 4.946 4.470 -0.000 0.000 0.299 216 S C 0.535 175.000 174.600 -0.225 0.000 1.105 216 S CA -0.627 57.403 58.200 -0.284 0.000 1.018 216 S CB 1.341 64.283 63.200 -0.430 0.000 1.021 216 S HN 0.917 nan 8.310 nan 0.000 0.483 217 L N 5.196 126.342 121.223 -0.128 0.000 2.079 217 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 217 L C 1.904 178.709 176.870 -0.109 0.000 1.081 217 L CA 2.657 57.444 54.840 -0.090 0.000 0.752 217 L CB -0.799 41.229 42.059 -0.051 0.000 0.896 217 L HN 0.819 nan 8.230 nan 0.000 0.433 218 S N -1.581 114.042 115.700 -0.129 0.000 2.667 218 S HA 0.407 4.877 4.470 -0.000 0.000 0.251 218 S C 1.037 175.536 174.600 -0.168 0.000 1.075 218 S CA -0.063 58.067 58.200 -0.116 0.000 1.130 218 S CB -0.447 62.703 63.200 -0.082 0.000 0.795 218 S HN 0.455 nan 8.310 nan 0.000 0.462 219 G N 0.659 109.412 108.800 -0.078 0.000 4.008 219 G HA2 0.385 4.345 3.960 -0.000 0.000 0.278 219 G HA3 0.385 4.345 3.960 -0.000 0.000 0.278 219 G C -0.166 174.752 174.900 0.030 0.000 1.021 219 G CA -0.361 44.729 45.100 -0.017 0.000 0.833 219 G HN 0.478 nan 8.290 nan 0.000 0.454 220 L N 1.160 122.381 121.223 -0.002 0.000 2.325 220 L HA 0.447 4.787 4.340 -0.000 0.000 0.278 220 L C -0.049 176.861 176.870 0.067 0.000 1.023 220 L CA -1.292 53.584 54.840 0.059 0.000 0.811 220 L CB 1.798 43.882 42.059 0.043 0.000 1.249 220 L HN 0.142 nan 8.230 nan 0.000 0.431 221 H N 4.441 123.543 119.070 0.054 0.000 2.848 221 H HA 0.285 4.841 4.556 -0.000 0.000 0.317 221 H C -1.239 174.161 175.328 0.121 0.000 1.046 221 H CA 0.253 56.344 56.048 0.072 0.000 1.470 221 H CB 0.660 30.451 29.762 0.048 0.000 1.483 221 H HN 0.567 nan 8.280 nan 0.000 0.548 222 K N 4.550 124.797 120.400 -0.256 0.000 2.477 222 K HA 0.247 4.567 4.320 -0.000 0.000 0.255 222 K C -1.057 175.558 176.600 0.025 0.000 0.952 222 K CA -0.833 55.482 56.287 0.047 0.000 0.826 222 K CB 1.833 34.427 32.500 0.158 0.000 1.331 222 K HN 0.197 nan 8.250 nan 0.000 0.437 223 F N 0.987 120.966 119.950 0.048 0.000 2.399 223 F HA 0.172 4.699 4.527 -0.000 0.000 0.342 223 F C 0.492 176.314 175.800 0.036 0.000 1.106 223 F CA -0.652 57.375 58.000 0.045 0.000 1.196 223 F CB 0.998 40.033 39.000 0.058 0.000 1.163 223 F HN 0.047 nan 8.300 nan 0.000 0.547 224 V N 4.245 124.183 119.914 0.041 0.000 2.455 224 V HA 0.279 4.399 4.120 -0.000 0.000 0.273 224 V C -0.116 175.986 176.094 0.014 0.000 1.045 224 V CA -0.475 61.758 62.300 -0.111 0.000 0.976 224 V CB 0.417 32.033 31.823 -0.344 0.000 0.993 224 V HN 0.687 nan 8.190 nan 0.000 0.475 225 K N 2.743 123.158 120.400 0.026 0.000 2.409 225 K HA 0.809 5.129 4.320 -0.000 0.000 0.252 225 K C 0.880 177.485 176.600 0.007 0.000 1.036 225 K CA -0.237 56.070 56.287 0.034 0.000 0.871 225 K CB 1.572 34.108 32.500 0.059 0.000 1.374 225 K HN 0.751 nan 8.250 nan 0.000 0.459 226 G N 1.329 110.134 108.800 0.007 0.000 2.661 226 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.327 226 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.327 226 G C 0.479 175.372 174.900 -0.011 0.000 1.320 226 G CA 1.026 46.126 45.100 0.001 0.000 0.997 226 G HN 0.754 nan 8.290 nan 0.000 0.543 227 D N -0.287 120.108 120.400 -0.008 0.000 2.127 227 D HA -0.115 4.525 4.640 -0.000 0.000 0.190 227 D C 2.499 178.779 176.300 -0.034 0.000 1.000 227 D CA 1.705 55.697 54.000 -0.014 0.000 0.839 227 D CB -0.437 40.360 40.800 -0.005 0.000 0.955 227 D HN 0.355 nan 8.370 nan 0.000 0.446 228 L N 0.252 121.446 121.223 -0.047 0.000 2.127 228 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 228 L C 2.027 178.822 176.870 -0.124 0.000 1.089 228 L CA 1.245 56.025 54.840 -0.100 0.000 0.757 228 L CB -0.578 41.395 42.059 -0.142 0.000 0.899 228 L HN 0.054 nan 8.230 nan 0.000 0.434 229 L N -0.828 120.341 121.223 -0.090 0.000 2.007 229 L HA -0.176 4.164 4.340 -0.000 0.000 0.205 229 L C 2.558 179.403 176.870 -0.042 0.000 1.073 229 L CA 1.963 56.760 54.840 -0.072 0.000 0.744 229 L CB -0.992 41.044 42.059 -0.037 0.000 0.898 229 L HN 0.376 nan 8.230 nan 0.000 0.435 230 Q N 0.180 119.963 119.800 -0.028 0.000 2.112 230 Q HA -0.300 4.040 4.340 -0.000 0.000 0.206 230 Q C 2.223 178.213 176.000 -0.018 0.000 0.987 230 Q CA 2.333 58.126 55.803 -0.018 0.000 0.858 230 Q CB -0.443 28.286 28.738 -0.015 0.000 0.905 230 Q HN 0.687 nan 8.270 nan 0.000 0.420 231 E N -1.173 119.011 120.200 -0.027 0.000 2.118 231 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 231 E C 1.573 178.170 176.600 -0.007 0.000 0.992 231 E CA 1.231 57.619 56.400 -0.020 0.000 0.804 231 E CB -0.218 29.457 29.700 -0.041 0.000 0.741 231 E HN 0.443 nan 8.360 nan 0.000 0.458 232 A N 0.849 123.648 122.820 -0.034 0.000 1.930 232 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 232 A C 2.149 179.753 177.584 0.034 0.000 1.176 232 A CA 0.745 52.774 52.037 -0.012 0.000 0.632 232 A CB -0.395 18.562 19.000 -0.071 0.000 0.819 232 A HN 0.311 nan 8.150 nan 0.000 0.445 233 I N 0.205 120.779 120.570 0.006 0.000 2.163 233 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 233 I C 1.911 177.942 176.117 -0.143 0.000 1.085 233 I CA 1.573 62.856 61.300 -0.028 0.000 1.347 233 I CB -0.469 37.545 38.000 0.024 0.000 1.044 233 I HN 0.292 nan 8.210 nan 0.000 0.408 234 D N 0.736 121.101 120.400 -0.058 0.000 2.084 234 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 234 D C 1.981 178.242 176.300 -0.065 0.000 0.990 234 D CA 1.347 55.309 54.000 -0.063 0.000 0.826 234 D CB -0.573 40.218 40.800 -0.016 0.000 0.971 234 D HN 0.262 nan 8.370 nan 0.000 0.453 235 F N 1.674 121.544 119.950 -0.134 0.000 2.184 235 F HA -0.279 4.248 4.527 -0.000 0.000 0.301 235 F C 2.062 177.766 175.800 -0.160 0.000 1.076 235 F CA 1.621 59.550 58.000 -0.118 0.000 1.295 235 F CB -0.011 38.934 39.000 -0.093 0.000 1.026 235 F HN -0.066 nan 8.300 nan 0.000 0.494 236 A N -0.276 122.425 122.820 -0.197 0.000 1.843 236 A HA -0.118 4.202 4.320 -0.000 0.000 0.213 236 A C 2.116 179.396 177.584 -0.507 0.000 1.202 236 A CA 1.060 52.846 52.037 -0.417 0.000 0.607 236 A CB -0.886 17.709 19.000 -0.675 0.000 0.847 236 A HN 0.385 nan 8.150 nan 0.000 0.445 237 Q N -0.118 119.338 119.800 -0.572 0.000 2.268 237 Q HA -0.246 4.094 4.340 -0.000 0.000 0.210 237 Q C 1.986 177.869 176.000 -0.195 0.000 0.988 237 Q CA 2.053 57.663 55.803 -0.321 0.000 0.883 237 Q CB -0.275 28.342 28.738 -0.201 0.000 0.911 237 Q HN 0.787 nan 8.270 nan 0.000 0.430 238 K N 0.692 120.954 120.400 -0.230 0.000 2.044 238 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 238 K C 1.211 177.681 176.600 -0.217 0.000 1.049 238 K CA 0.920 57.089 56.287 -0.197 0.000 0.945 238 K CB 0.165 32.540 32.500 -0.209 0.000 0.724 238 K HN 0.112 nan 8.250 nan 0.000 0.440 239 E N 0.400 120.409 120.200 -0.319 0.000 2.463 239 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 239 E C 0.886 177.395 176.600 -0.151 0.000 1.083 239 E CA -0.056 56.182 56.400 -0.270 0.000 0.872 239 E CB 0.264 29.720 29.700 -0.408 0.000 0.966 239 E HN 0.241 nan 8.360 nan 0.000 0.491 240 I N 0.767 121.269 120.570 -0.113 0.000 3.883 240 I HA 0.056 4.226 4.170 -0.000 0.000 0.326 240 I C -0.234 175.876 176.117 -0.011 0.000 1.283 240 I CA 0.197 61.484 61.300 -0.022 0.000 1.161 240 I CB -0.032 37.997 38.000 0.049 0.000 1.012 240 I HN -0.086 nan 8.210 nan 0.000 0.421 241 N N 0.000 118.675 118.700 -0.042 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 241 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667