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 2fak_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 0.000 175.029 174.900 0.216 0.000 0.946 5 G CA 0.000 45.186 45.100 0.144 0.000 0.502 6 T N -4.262 110.324 114.554 0.053 0.000 2.618 6 T HA 0.645 4.995 4.350 -0.000 0.000 0.286 6 T C 1.111 175.714 174.700 -0.162 0.000 1.027 6 T CA 0.599 62.733 62.100 0.056 0.000 1.063 6 T CB 1.316 70.197 68.868 0.021 0.000 1.440 6 T HN 2.580 nan 8.240 nan 0.000 0.505 7 G N -0.643 108.101 108.800 -0.093 0.000 2.176 7 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 7 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 7 G C 0.528 175.345 174.900 -0.138 0.000 0.979 7 G CA 0.518 45.538 45.100 -0.134 0.000 0.641 7 G HN 0.785 nan 8.290 nan 0.000 0.530 8 Y N 1.607 121.882 120.300 -0.042 0.000 2.569 8 Y HA 0.044 4.594 4.550 -0.000 0.000 0.293 8 Y C 2.295 178.199 175.900 0.008 0.000 1.144 8 Y CA 1.507 59.612 58.100 0.009 0.000 1.321 8 Y CB 0.175 38.676 38.460 0.069 0.000 0.982 8 Y HN 0.528 nan 8.280 nan 0.000 0.558 9 D N -1.121 119.302 120.400 0.038 0.000 2.402 9 D HA 0.024 4.664 4.640 -0.000 0.000 0.216 9 D C 1.069 177.370 176.300 0.002 0.000 1.128 9 D CA 0.248 54.233 54.000 -0.026 0.000 0.833 9 D CB -0.424 40.263 40.800 -0.188 0.000 0.971 9 D HN 0.366 nan 8.370 nan 0.000 0.503 10 L N -0.603 120.625 121.223 0.008 0.000 2.463 10 L HA 0.187 4.527 4.340 -0.000 0.000 0.219 10 L C 0.965 177.835 176.870 0.001 0.000 1.088 10 L CA 0.182 55.030 54.840 0.013 0.000 0.849 10 L CB 0.220 42.276 42.059 -0.005 0.000 1.012 10 L HN -0.127 nan 8.230 nan 0.000 0.468 11 S N -0.487 115.207 115.700 -0.009 0.000 2.503 11 S HA 0.220 4.690 4.470 -0.000 0.000 0.301 11 S C 0.628 175.208 174.600 -0.033 0.000 1.087 11 S CA -0.637 57.551 58.200 -0.019 0.000 1.042 11 S CB 1.766 64.954 63.200 -0.021 0.000 1.043 11 S HN 0.096 nan 8.310 nan 0.000 0.489 12 N N 2.259 120.931 118.700 -0.046 0.000 2.058 12 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 12 N C 1.602 177.038 175.510 -0.122 0.000 1.037 12 N CA 2.185 55.190 53.050 -0.075 0.000 0.848 12 N CB -0.321 38.125 38.487 -0.069 0.000 1.021 12 N HN 0.580 nan 8.380 nan 0.000 0.422 13 S N -0.470 115.151 115.700 -0.132 0.000 2.701 13 S HA 0.143 4.613 4.470 -0.000 0.000 0.220 13 S C 0.403 174.846 174.600 -0.262 0.000 0.954 13 S CA -0.501 57.566 58.200 -0.222 0.000 0.936 13 S CB -0.563 62.509 63.200 -0.212 0.000 0.777 13 S HN 0.028 nan 8.310 nan 0.000 0.518 14 V N 2.752 122.578 119.914 -0.147 0.000 2.488 14 V HA 0.317 4.437 4.120 -0.000 0.000 0.277 14 V C -0.121 175.955 176.094 -0.030 0.000 1.046 14 V CA -0.544 61.727 62.300 -0.049 0.000 0.986 14 V CB -0.361 31.507 31.823 0.074 0.000 0.989 14 V HN 0.357 nan 8.190 nan 0.000 0.475 15 F N 3.565 123.564 119.950 0.081 0.000 2.420 15 F HA 0.373 4.900 4.527 -0.000 0.000 0.352 15 F C 1.084 176.926 175.800 0.070 0.000 1.108 15 F CA -0.154 57.871 58.000 0.042 0.000 1.162 15 F CB 1.303 40.309 39.000 0.010 0.000 1.118 15 F HN 0.630 nan 8.300 nan 0.000 0.510 16 S N 3.479 119.310 115.700 0.218 0.000 2.645 16 S HA 0.351 4.821 4.470 -0.000 0.000 0.266 16 S C -2.099 172.373 174.600 -0.214 0.000 1.258 16 S CA -1.302 56.846 58.200 -0.086 0.000 0.990 16 S CB 1.066 64.400 63.200 0.223 0.000 0.967 16 S HN 0.379 nan 8.310 nan 0.000 0.556 17 P HA 0.124 nan 4.420 nan 0.000 0.247 17 P C 0.112 177.336 177.300 -0.126 0.000 1.215 17 P CA 0.917 63.866 63.100 -0.253 0.000 0.752 17 P CB -0.650 30.891 31.700 -0.266 0.000 0.927 18 G N -1.603 107.183 108.800 -0.023 0.000 2.683 18 G HA2 0.443 4.403 3.960 -0.000 0.000 0.299 18 G HA3 0.443 4.403 3.960 -0.000 0.000 0.299 18 G C 0.918 175.803 174.900 -0.025 0.000 1.432 18 G CA -0.095 44.989 45.100 -0.028 0.000 0.978 18 G HN 0.111 nan 8.290 nan 0.000 0.513 19 G N 1.668 110.428 108.800 -0.067 0.000 2.418 19 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.259 19 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.259 19 G C 1.156 176.107 174.900 0.084 0.000 0.989 19 G CA 1.949 47.009 45.100 -0.067 0.000 0.646 19 G HN 1.433 nan 8.290 nan 0.000 0.570 20 K N -3.260 117.201 120.400 0.101 0.000 8.078 20 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 20 K C 0.976 177.742 176.600 0.277 0.000 1.559 20 K CA 0.718 57.097 56.287 0.153 0.000 0.961 20 K CB -1.574 31.005 32.500 0.131 0.000 0.399 20 K HN 0.433 nan 8.250 nan 0.000 0.476 21 N N 0.550 119.159 118.700 -0.152 0.000 2.339 21 N HA -0.258 4.482 4.740 -0.000 0.000 0.233 21 N C 0.825 176.299 175.510 -0.060 0.000 1.347 21 N CA 1.616 54.615 53.050 -0.085 0.000 0.817 21 N CB -0.608 37.846 38.487 -0.055 0.000 1.269 21 N HN 0.300 nan 8.380 nan 0.000 0.608 22 F N 0.259 120.094 119.950 -0.193 0.000 2.115 22 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 22 F C 2.485 177.901 175.800 -0.640 0.000 1.092 22 F CA 1.479 59.232 58.000 -0.412 0.000 1.245 22 F CB -0.265 38.450 39.000 -0.476 0.000 0.995 22 F HN 0.211 nan 8.300 nan 0.000 0.481 23 Q N -0.031 119.598 119.800 -0.286 0.000 2.181 23 Q HA -0.156 4.184 4.340 -0.000 0.000 0.205 23 Q C 2.568 178.513 176.000 -0.092 0.000 0.980 23 Q CA 1.334 57.008 55.803 -0.214 0.000 0.862 23 Q CB -0.773 27.906 28.738 -0.099 0.000 0.905 23 Q HN 0.336 nan 8.270 nan 0.000 0.429 24 V N 0.890 120.745 119.914 -0.099 0.000 2.548 24 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 24 V C 2.007 178.105 176.094 0.007 0.000 1.055 24 V CA 1.517 63.793 62.300 -0.039 0.000 1.065 24 V CB -0.321 31.465 31.823 -0.061 0.000 0.681 24 V HN 0.360 nan 8.190 nan 0.000 0.462 25 E N -0.857 119.330 120.200 -0.022 0.000 2.107 25 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 25 E C 2.200 178.961 176.600 0.268 0.000 0.982 25 E CA 1.116 57.563 56.400 0.079 0.000 0.809 25 E CB -0.121 29.594 29.700 0.026 0.000 0.756 25 E HN 0.594 nan 8.360 nan 0.000 0.459 26 Y N 0.574 120.925 120.300 0.085 0.000 2.274 26 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 26 Y C 2.334 178.266 175.900 0.053 0.000 1.145 26 Y CA 0.583 58.730 58.100 0.079 0.000 1.203 26 Y CB -1.044 37.466 38.460 0.083 0.000 0.984 26 Y HN 0.035 nan 8.280 nan 0.000 0.533 27 A N -0.194 122.749 122.820 0.206 0.000 1.877 27 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 27 A C 2.551 180.204 177.584 0.114 0.000 1.186 27 A CA 1.838 53.950 52.037 0.125 0.000 0.620 27 A CB -1.181 17.870 19.000 0.086 0.000 0.822 27 A HN 0.203 nan 8.150 nan 0.000 0.443 28 V N 0.671 120.654 119.914 0.116 0.000 2.380 28 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 28 V C 2.571 178.723 176.094 0.096 0.000 1.063 28 V CA 2.320 64.680 62.300 0.101 0.000 1.055 28 V CB -0.649 31.233 31.823 0.098 0.000 0.657 28 V HN 0.449 nan 8.190 nan 0.000 0.455 29 K N 0.316 120.780 120.400 0.107 0.000 2.063 29 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 29 K C 2.264 178.900 176.600 0.061 0.000 1.048 29 K CA 1.734 58.067 56.287 0.076 0.000 0.928 29 K CB -0.889 31.645 32.500 0.058 0.000 0.713 29 K HN 0.518 nan 8.250 nan 0.000 0.442 30 A N 0.869 123.729 122.820 0.068 0.000 2.019 30 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 30 A C 2.441 180.063 177.584 0.065 0.000 1.164 30 A CA 1.291 53.363 52.037 0.059 0.000 0.644 30 A CB -0.391 18.645 19.000 0.060 0.000 0.805 30 A HN 0.075 nan 8.150 nan 0.000 0.449 31 V N 0.067 120.025 119.914 0.074 0.000 2.407 31 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 31 V C 2.207 178.342 176.094 0.069 0.000 1.041 31 V CA 1.978 64.326 62.300 0.079 0.000 1.040 31 V CB -0.765 31.110 31.823 0.086 0.000 0.671 31 V HN 0.645 nan 8.190 nan 0.000 0.455 32 E N 0.453 120.690 120.200 0.061 0.000 2.274 32 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 32 E C 1.846 178.470 176.600 0.040 0.000 0.996 32 E CA 0.745 57.175 56.400 0.050 0.000 0.840 32 E CB -0.223 29.506 29.700 0.048 0.000 0.772 32 E HN 0.558 nan 8.360 nan 0.000 0.491 33 N N 1.094 119.819 118.700 0.041 0.000 2.461 33 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 33 N C 0.451 175.984 175.510 0.037 0.000 1.134 33 N CA 0.185 53.255 53.050 0.033 0.000 0.878 33 N CB 0.349 38.854 38.487 0.030 0.000 0.972 33 N HN 0.037 nan 8.380 nan 0.000 0.456 34 G N -0.548 108.281 108.800 0.048 0.000 2.535 34 G HA2 0.237 4.197 3.960 -0.000 0.000 0.303 34 G HA3 0.237 4.197 3.960 -0.000 0.000 0.303 34 G C -0.415 174.511 174.900 0.044 0.000 1.237 34 G CA -0.278 44.855 45.100 0.055 0.000 0.986 34 G HN 0.060 nan 8.290 nan 0.000 0.494 35 T N -0.218 114.363 114.554 0.045 0.000 2.908 35 T HA 0.242 4.592 4.350 -0.000 0.000 0.325 35 T C 0.842 175.553 174.700 0.018 0.000 1.092 35 T CA 0.651 62.766 62.100 0.026 0.000 1.125 35 T CB 0.533 69.418 68.868 0.028 0.000 1.016 35 T HN 0.587 nan 8.240 nan 0.000 0.550 36 T N 2.068 116.617 114.554 -0.009 0.000 2.856 36 T HA 0.530 4.880 4.350 -0.000 0.000 0.292 36 T C -0.285 174.409 174.700 -0.009 0.000 0.980 36 T CA -0.652 61.443 62.100 -0.008 0.000 1.091 36 T CB 0.122 68.974 68.868 -0.028 0.000 0.936 36 T HN 0.703 nan 8.240 nan 0.000 0.503 37 S N 4.551 120.257 115.700 0.011 0.000 2.588 37 S HA 0.842 5.312 4.470 -0.000 0.000 0.275 37 S C -0.679 173.940 174.600 0.031 0.000 1.130 37 S CA -0.937 57.275 58.200 0.020 0.000 0.855 37 S CB 1.292 64.507 63.200 0.025 0.000 1.116 37 S HN 1.013 nan 8.310 nan 0.000 0.472 38 I N -2.351 118.247 120.570 0.045 0.000 3.352 38 I HA 0.995 5.165 4.170 -0.000 0.000 0.316 38 I C -0.404 175.743 176.117 0.051 0.000 1.214 38 I CA -1.229 60.092 61.300 0.035 0.000 0.934 38 I CB 1.688 39.695 38.000 0.011 0.000 1.310 38 I HN 0.959 nan 8.210 nan 0.000 0.475 39 G N 1.850 110.642 108.800 -0.014 0.000 2.719 39 G HA2 0.747 4.707 3.960 -0.000 0.000 0.298 39 G HA3 0.747 4.707 3.960 -0.000 0.000 0.298 39 G C -1.606 173.206 174.900 -0.146 0.000 1.411 39 G CA -0.640 44.387 45.100 -0.121 0.000 0.991 39 G HN 0.622 nan 8.290 nan 0.000 0.509 40 I N 1.278 121.708 120.570 -0.232 0.000 2.468 40 I HA 0.332 4.502 4.170 -0.000 0.000 0.285 40 I C -0.116 175.896 176.117 -0.175 0.000 1.039 40 I CA -0.777 60.432 61.300 -0.152 0.000 1.074 40 I CB 2.442 40.374 38.000 -0.113 0.000 1.228 40 I HN 0.347 nan 8.210 nan 0.000 0.436 41 K N 6.793 127.121 120.400 -0.120 0.000 2.284 41 K HA 0.399 4.719 4.320 -0.000 0.000 0.287 41 K C -0.060 176.489 176.600 -0.084 0.000 1.081 41 K CA -0.466 55.755 56.287 -0.110 0.000 0.910 41 K CB 0.676 33.122 32.500 -0.089 0.000 1.088 41 K HN 0.867 nan 8.250 nan 0.000 0.478 42 C N 1.844 121.097 119.300 -0.078 0.000 2.534 42 C HA 0.306 4.766 4.460 -0.000 0.000 0.398 42 C C 1.631 176.587 174.990 -0.056 0.000 1.609 42 C CA -0.461 58.524 59.018 -0.055 0.000 1.916 42 C CB -0.101 27.617 27.740 -0.035 0.000 1.954 42 C HN 0.991 nan 8.230 nan 0.000 0.508 43 N N 0.435 119.108 118.700 -0.045 0.000 2.550 43 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 43 N C 0.215 175.695 175.510 -0.051 0.000 1.110 43 N CA 1.197 54.219 53.050 -0.047 0.000 0.912 43 N CB -0.289 38.177 38.487 -0.036 0.000 0.968 43 N HN 0.912 nan 8.380 nan 0.000 0.448 44 D N -1.706 118.661 120.400 -0.054 0.000 2.640 44 D HA 0.190 4.830 4.640 -0.000 0.000 0.282 44 D C 0.305 176.567 176.300 -0.063 0.000 1.558 44 D CA -0.244 53.721 54.000 -0.058 0.000 0.820 44 D CB 0.202 40.967 40.800 -0.059 0.000 1.243 44 D HN 0.250 nan 8.370 nan 0.000 0.456 45 G N -0.412 108.352 108.800 -0.061 0.000 2.500 45 G HA2 0.583 4.543 3.960 -0.000 0.000 0.299 45 G HA3 0.583 4.543 3.960 -0.000 0.000 0.299 45 G C -1.652 173.211 174.900 -0.062 0.000 1.242 45 G CA 0.002 45.070 45.100 -0.053 0.000 0.859 45 G HN 0.709 nan 8.290 nan 0.000 0.481 46 V N -2.783 117.086 119.914 -0.076 0.000 3.087 46 V HA 0.877 4.997 4.120 -0.000 0.000 0.306 46 V C -0.835 175.066 176.094 -0.322 0.000 1.187 46 V CA -0.991 61.175 62.300 -0.222 0.000 0.999 46 V CB 1.290 32.949 31.823 -0.273 0.000 1.049 46 V HN 0.970 nan 8.190 nan 0.000 0.431 47 V N 2.461 122.086 119.914 -0.482 0.000 2.680 47 V HA 0.713 4.833 4.120 -0.000 0.000 0.309 47 V C -0.974 174.690 176.094 -0.718 0.000 1.052 47 V CA -0.326 61.742 62.300 -0.387 0.000 0.908 47 V CB 1.815 33.542 31.823 -0.160 0.000 1.001 47 V HN 0.798 nan 8.190 nan 0.000 0.431 48 F N 2.051 122.000 119.950 -0.002 0.000 2.540 48 F HA 0.876 5.403 4.527 -0.000 0.000 0.317 48 F C 0.291 176.061 175.800 -0.050 0.000 1.104 48 F CA -0.517 57.470 58.000 -0.022 0.000 0.913 48 F CB 2.196 41.190 39.000 -0.010 0.000 1.170 48 F HN 0.633 nan 8.300 nan 0.000 0.450 49 A N 1.890 124.778 122.820 0.113 0.000 2.539 49 A HA 0.905 5.225 4.320 -0.000 0.000 0.296 49 A C -1.872 175.743 177.584 0.050 0.000 1.073 49 A CA -0.881 51.190 52.037 0.058 0.000 0.700 49 A CB 2.108 21.125 19.000 0.028 0.000 1.296 49 A HN 0.791 nan 8.150 nan 0.000 0.405 50 V N 0.447 120.382 119.914 0.035 0.000 3.147 50 V HA 0.535 4.655 4.120 -0.000 0.000 0.299 50 V C -0.922 175.175 176.094 0.005 0.000 1.302 50 V CA -0.504 61.803 62.300 0.011 0.000 1.015 50 V CB 1.945 33.766 31.823 -0.002 0.000 1.086 50 V HN 1.110 nan 8.190 nan 0.000 0.437 51 E N 4.167 124.341 120.200 -0.043 0.000 2.259 51 E HA 0.408 4.758 4.350 -0.000 0.000 0.281 51 E C -0.932 175.674 176.600 0.009 0.000 1.027 51 E CA -0.535 55.809 56.400 -0.094 0.000 0.838 51 E CB 1.043 30.604 29.700 -0.231 0.000 1.066 51 E HN 0.584 nan 8.360 nan 0.000 0.401 52 K N 5.426 125.885 120.400 0.097 0.000 2.527 52 K HA 0.293 4.613 4.320 -0.000 0.000 0.240 52 K C -0.528 176.151 176.600 0.131 0.000 0.989 52 K CA -0.448 55.898 56.287 0.099 0.000 0.985 52 K CB 0.941 33.496 32.500 0.091 0.000 1.221 52 K HN 0.525 nan 8.250 nan 0.000 0.458 53 L N 4.372 125.662 121.223 0.111 0.000 2.559 53 L HA 0.083 4.423 4.340 -0.000 0.000 0.274 53 L C 0.361 177.291 176.870 0.099 0.000 1.205 53 L CA 0.198 55.117 54.840 0.132 0.000 0.907 53 L CB 0.085 42.210 42.059 0.109 0.000 1.153 53 L HN 0.490 nan 8.230 nan 0.000 0.490 54 I N 3.775 124.404 120.570 0.097 0.000 2.256 54 I HA 0.007 4.177 4.170 -0.000 0.000 0.294 54 I C 1.382 177.531 176.117 0.054 0.000 1.127 54 I CA -0.122 61.212 61.300 0.057 0.000 1.247 54 I CB 0.839 38.856 38.000 0.028 0.000 1.460 54 I HN 0.698 nan 8.210 nan 0.000 0.511 55 T N 2.810 117.393 114.554 0.048 0.000 2.759 55 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 55 T C 0.837 175.556 174.700 0.033 0.000 1.042 55 T CA 1.528 63.653 62.100 0.042 0.000 1.140 55 T CB -0.064 68.826 68.868 0.037 0.000 0.864 55 T HN 0.769 nan 8.240 nan 0.000 0.455 56 S N -1.449 114.267 115.700 0.027 0.000 2.636 56 S HA 0.388 4.858 4.470 -0.000 0.000 0.266 56 S C -0.230 174.379 174.600 0.014 0.000 1.147 56 S CA -0.990 57.222 58.200 0.020 0.000 0.815 56 S CB 1.150 64.361 63.200 0.018 0.000 1.119 56 S HN -0.189 nan 8.310 nan 0.000 0.470 57 K N 0.527 120.933 120.400 0.010 0.000 2.515 57 K HA 0.212 4.532 4.320 -0.000 0.000 0.196 57 K C 1.498 178.101 176.600 0.005 0.000 1.038 57 K CA 0.562 56.852 56.287 0.005 0.000 0.967 57 K CB -0.807 31.695 32.500 0.004 0.000 0.780 57 K HN 0.601 nan 8.250 nan 0.000 0.483 58 L N 0.292 121.520 121.223 0.008 0.000 2.395 58 L HA -0.037 4.303 4.340 -0.000 0.000 0.218 58 L C 0.322 177.197 176.870 0.009 0.000 1.130 58 L CA -0.075 54.770 54.840 0.008 0.000 0.826 58 L CB -0.197 41.868 42.059 0.010 0.000 0.941 58 L HN -0.030 nan 8.230 nan 0.000 0.451 59 L N 0.792 122.022 121.223 0.011 0.000 2.433 59 L HA 0.061 4.401 4.340 -0.000 0.000 0.275 59 L C 0.159 177.033 176.870 0.007 0.000 1.128 59 L CA 0.354 55.201 54.840 0.012 0.000 0.875 59 L CB 0.630 42.699 42.059 0.017 0.000 1.171 59 L HN -0.218 nan 8.230 nan 0.000 0.463 60 V N 7.050 126.967 119.914 0.006 0.000 2.509 60 V HA 0.023 4.143 4.120 -0.000 0.000 0.297 60 V C -1.730 174.365 176.094 0.000 0.000 1.014 60 V CA -1.071 61.230 62.300 0.002 0.000 1.127 60 V CB -0.074 31.749 31.823 0.001 0.000 0.925 60 V HN 0.664 nan 8.190 nan 0.000 0.480 61 P HA 0.098 nan 4.420 nan 0.000 0.268 61 P C 0.334 177.631 177.300 -0.005 0.000 1.205 61 P CA 0.098 63.194 63.100 -0.007 0.000 0.771 61 P CB 0.314 32.006 31.700 -0.014 0.000 0.858 62 Q N -0.329 119.471 119.800 -0.001 0.000 2.348 62 Q HA -0.259 4.081 4.340 -0.000 0.000 0.221 62 Q C 1.003 177.001 176.000 -0.004 0.000 0.735 62 Q CA 1.359 57.164 55.803 0.003 0.000 1.351 62 Q CB -1.340 27.397 28.738 -0.003 0.000 1.640 62 Q HN 0.547 nan 8.270 nan 0.000 0.667 63 K N 0.686 121.085 120.400 -0.002 0.000 2.056 63 K HA 0.119 4.439 4.320 -0.000 0.000 0.205 63 K C 0.746 177.346 176.600 -0.000 0.000 1.035 63 K CA 0.256 56.538 56.287 -0.007 0.000 0.955 63 K CB -0.112 32.386 32.500 -0.004 0.000 0.769 63 K HN 0.278 nan 8.250 nan 0.000 0.447 64 N N 3.053 121.761 118.700 0.014 0.000 2.598 64 N HA -0.025 4.715 4.740 -0.000 0.000 0.300 64 N C -0.437 175.094 175.510 0.036 0.000 1.224 64 N CA 0.176 53.241 53.050 0.026 0.000 1.125 64 N CB -0.023 38.484 38.487 0.033 0.000 1.468 64 N HN -0.091 nan 8.380 nan 0.000 0.504 65 V N 1.894 121.825 119.914 0.029 0.000 2.740 65 V HA -0.026 4.094 4.120 -0.000 0.000 0.303 65 V C 1.500 177.640 176.094 0.076 0.000 1.054 65 V CA 0.317 62.653 62.300 0.060 0.000 1.106 65 V CB 1.352 33.186 31.823 0.017 0.000 0.957 65 V HN 0.453 nan 8.190 nan 0.000 0.486 66 K N 2.857 123.309 120.400 0.086 0.000 2.306 66 K HA 0.354 4.674 4.320 -0.000 0.000 0.200 66 K C 0.493 177.059 176.600 -0.057 0.000 1.083 66 K CA 0.083 56.371 56.287 0.002 0.000 0.959 66 K CB 0.340 32.815 32.500 -0.043 0.000 0.994 66 K HN 0.492 nan 8.250 nan 0.000 0.492 67 I N 2.534 123.135 120.570 0.052 0.000 2.692 67 I HA -0.077 4.093 4.170 -0.000 0.000 0.284 67 I C 0.043 176.238 176.117 0.130 0.000 1.159 67 I CA 0.587 61.887 61.300 -0.001 0.000 1.423 67 I CB 0.521 38.498 38.000 -0.037 0.000 1.380 67 I HN 0.169 nan 8.210 nan 0.000 0.580 68 Q N 3.950 123.730 119.800 -0.033 0.000 2.397 68 Q HA 0.565 4.905 4.340 -0.000 0.000 0.275 68 Q C -1.234 174.640 176.000 -0.209 0.000 1.090 68 Q CA -0.731 55.075 55.803 0.004 0.000 0.809 68 Q CB 3.375 32.132 28.738 0.032 0.000 1.362 68 Q HN 0.492 nan 8.270 nan 0.000 0.431 69 V N 1.970 121.779 119.914 -0.176 0.000 2.612 69 V HA 0.594 4.714 4.120 -0.000 0.000 0.301 69 V C -1.077 174.880 176.094 -0.228 0.000 1.046 69 V CA -0.445 61.632 62.300 -0.373 0.000 0.946 69 V CB 1.827 33.521 31.823 -0.214 0.000 1.003 69 V HN 0.559 nan 8.190 nan 0.000 0.459 70 V N 6.241 125.971 119.914 -0.307 0.000 2.487 70 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 70 V C 0.238 176.200 176.094 -0.220 0.000 1.028 70 V CA 0.543 62.679 62.300 -0.272 0.000 0.860 70 V CB 0.947 32.492 31.823 -0.463 0.000 0.991 70 V HN 1.247 nan 8.190 nan 0.000 0.427 71 D N 3.627 123.969 120.400 -0.095 0.000 3.798 71 D HA -0.278 4.362 4.640 -0.000 0.000 0.150 71 D C 1.133 177.458 176.300 0.041 0.000 0.953 71 D CA 2.147 56.149 54.000 0.003 0.000 1.089 71 D CB -0.233 40.618 40.800 0.085 0.000 0.535 71 D HN 0.596 nan 8.370 nan 0.000 0.563 72 R N -1.683 118.902 120.500 0.141 0.000 2.521 72 R HA 0.217 4.557 4.340 -0.000 0.000 0.289 72 R C 0.405 176.827 176.300 0.204 0.000 0.936 72 R CA 0.634 56.811 56.100 0.129 0.000 1.089 72 R CB 0.489 30.836 30.300 0.077 0.000 1.348 72 R HN 0.539 nan 8.270 nan 0.000 0.536 73 H N -1.323 117.726 119.070 -0.035 0.000 2.785 73 H HA 0.375 4.931 4.556 -0.000 0.000 0.268 73 H C -0.104 175.210 175.328 -0.023 0.000 1.153 73 H CA -0.368 55.679 56.048 -0.001 0.000 1.111 73 H CB 0.200 29.955 29.762 -0.012 0.000 1.633 73 H HN -0.020 nan 8.280 nan 0.000 0.576 74 I N 1.008 121.355 120.570 -0.373 0.000 2.545 74 I HA 0.545 4.715 4.170 -0.000 0.000 0.292 74 I C 0.128 175.942 176.117 -0.504 0.000 1.040 74 I CA -1.132 59.876 61.300 -0.485 0.000 1.068 74 I CB 2.498 39.987 38.000 -0.851 0.000 1.251 74 I HN 0.224 nan 8.210 nan 0.000 0.424 75 G N 4.088 112.605 108.800 -0.472 0.000 2.452 75 G HA2 0.641 4.601 3.960 -0.000 0.000 0.324 75 G HA3 0.641 4.601 3.960 -0.000 0.000 0.324 75 G C -1.373 173.032 174.900 -0.825 0.000 1.214 75 G CA -0.317 44.274 45.100 -0.848 0.000 0.947 75 G HN 0.655 nan 8.290 nan 0.000 0.478 76 C N 0.911 119.852 119.300 -0.598 0.000 2.535 76 C HA 0.756 5.216 4.460 -0.000 0.000 0.319 76 C C -0.203 174.623 174.990 -0.273 0.000 1.171 76 C CA -0.709 58.140 59.018 -0.282 0.000 1.394 76 C CB 0.784 28.504 27.740 -0.035 0.000 1.990 76 C HN 0.649 nan 8.230 nan 0.000 0.466 77 V N 4.329 124.132 119.914 -0.185 0.000 2.925 77 V HA 0.910 5.030 4.120 -0.000 0.000 0.311 77 V C -1.712 174.321 176.094 -0.102 0.000 1.104 77 V CA -0.336 61.803 62.300 -0.268 0.000 0.954 77 V CB 2.230 33.990 31.823 -0.105 0.000 1.022 77 V HN 0.923 nan 8.190 nan 0.000 0.427 78 Y N 1.577 121.904 120.300 0.046 0.000 2.625 78 Y HA 0.860 5.410 4.550 -0.000 0.000 0.338 78 Y C -0.560 175.371 175.900 0.050 0.000 1.123 78 Y CA -1.272 56.858 58.100 0.050 0.000 1.046 78 Y CB 1.505 39.989 38.460 0.039 0.000 1.299 78 Y HN 0.393 nan 8.280 nan 0.000 0.464 79 S N 0.523 116.383 115.700 0.266 0.000 2.500 79 S HA 0.886 5.356 4.470 -0.000 0.000 0.301 79 S C 0.134 174.837 174.600 0.173 0.000 1.092 79 S CA -0.098 58.209 58.200 0.178 0.000 1.030 79 S CB 1.335 64.600 63.200 0.108 0.000 1.031 79 S HN 1.614 nan 8.310 nan 0.000 0.483 80 G N 1.470 110.358 108.800 0.147 0.000 2.250 80 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.196 80 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.196 80 G C -1.511 173.455 174.900 0.111 0.000 1.308 80 G CA -1.121 44.047 45.100 0.113 0.000 1.207 80 G HN 0.662 nan 8.290 nan 0.000 0.505 81 L N 2.400 123.672 121.223 0.083 0.000 2.485 81 L HA 0.188 4.528 4.340 -0.000 0.000 0.279 81 L C 2.023 178.934 176.870 0.069 0.000 1.124 81 L CA -0.859 54.022 54.840 0.068 0.000 0.888 81 L CB 0.360 42.446 42.059 0.044 0.000 1.217 81 L HN 0.433 nan 8.230 nan 0.000 0.464 82 I N 4.411 125.052 120.570 0.118 0.000 2.151 82 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 82 I C -0.061 176.102 176.117 0.077 0.000 1.080 82 I CA 1.552 62.960 61.300 0.180 0.000 1.339 82 I CB -2.024 36.103 38.000 0.212 0.000 1.039 82 I HN 0.478 nan 8.210 nan 0.000 0.409 83 P HA -0.144 nan 4.420 nan 0.000 0.216 83 P C 1.124 178.448 177.300 0.040 0.000 1.150 83 P CA 1.515 64.649 63.100 0.057 0.000 0.843 83 P CB -0.004 31.727 31.700 0.051 0.000 0.787 84 D N -1.240 119.171 120.400 0.018 0.000 2.178 84 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 84 D C 2.214 178.480 176.300 -0.057 0.000 0.980 84 D CA 1.528 55.576 54.000 0.080 0.000 0.842 84 D CB -1.088 39.788 40.800 0.126 0.000 0.948 84 D HN 0.130 nan 8.370 nan 0.000 0.472 85 G N 0.476 109.032 108.800 -0.408 0.000 2.421 85 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 85 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 85 G C 1.702 176.201 174.900 -0.669 0.000 1.171 85 G CA 0.353 44.737 45.100 -1.194 0.000 0.775 85 G HN 0.201 nan 8.290 nan 0.000 0.543 86 R N -0.660 119.703 120.500 -0.227 0.000 2.081 86 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 86 R C 2.321 178.622 176.300 0.003 0.000 1.131 86 R CA 1.503 57.611 56.100 0.013 0.000 0.960 86 R CB -0.584 29.770 30.300 0.090 0.000 0.856 86 R HN 0.607 nan 8.270 nan 0.000 0.436 87 H N 0.591 119.642 119.070 -0.031 0.000 2.353 87 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 87 H C 1.848 177.172 175.328 -0.006 0.000 1.103 87 H CA 1.747 57.820 56.048 0.042 0.000 1.293 87 H CB -0.060 29.798 29.762 0.159 0.000 1.372 87 H HN 0.068 nan 8.280 nan 0.000 0.501 88 L N 0.035 121.235 121.223 -0.039 0.000 2.201 88 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 88 L C 2.090 178.805 176.870 -0.259 0.000 1.105 88 L CA 1.070 55.761 54.840 -0.249 0.000 0.775 88 L CB -0.538 41.234 42.059 -0.478 0.000 0.913 88 L HN 0.297 nan 8.230 nan 0.000 0.440 89 V N -0.401 119.416 119.914 -0.161 0.000 2.591 89 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 89 V C 2.139 178.165 176.094 -0.113 0.000 1.053 89 V CA 1.662 63.909 62.300 -0.089 0.000 1.068 89 V CB -0.814 31.017 31.823 0.015 0.000 0.689 89 V HN 0.517 nan 8.190 nan 0.000 0.462 90 N N 0.257 118.871 118.700 -0.144 0.000 2.120 90 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 90 N C 2.022 177.403 175.510 -0.215 0.000 1.024 90 N CA 1.320 54.278 53.050 -0.154 0.000 0.852 90 N CB -0.153 38.233 38.487 -0.169 0.000 1.003 90 N HN 0.270 nan 8.380 nan 0.000 0.424 91 R N 1.061 121.357 120.500 -0.340 0.000 2.070 91 R HA -0.037 4.303 4.340 -0.000 0.000 0.233 91 R C 2.207 178.308 176.300 -0.331 0.000 1.137 91 R CA 1.823 57.648 56.100 -0.458 0.000 0.945 91 R CB -1.113 28.679 30.300 -0.847 0.000 0.845 91 R HN 0.215 nan 8.270 nan 0.000 0.430 92 G N 0.366 108.998 108.800 -0.279 0.000 2.513 92 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 92 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 92 G C 1.481 176.427 174.900 0.076 0.000 1.160 92 G CA 1.148 46.198 45.100 -0.083 0.000 0.767 92 G HN 0.379 nan 8.290 nan 0.000 0.571 93 R N 0.362 120.854 120.500 -0.014 0.000 2.096 93 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 93 R C 2.607 178.893 176.300 -0.022 0.000 1.127 93 R CA 1.523 57.611 56.100 -0.021 0.000 0.968 93 R CB -0.257 30.017 30.300 -0.044 0.000 0.861 93 R HN 0.519 nan 8.270 nan 0.000 0.440 94 E N 0.146 120.308 120.200 -0.063 0.000 2.072 94 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 94 E C 1.851 178.433 176.600 -0.030 0.000 0.985 94 E CA 0.825 57.190 56.400 -0.058 0.000 0.801 94 E CB 0.038 29.679 29.700 -0.099 0.000 0.750 94 E HN 0.198 nan 8.360 nan 0.000 0.452 95 E N 0.925 121.097 120.200 -0.048 0.000 2.077 95 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 95 E C 1.860 178.521 176.600 0.102 0.000 0.989 95 E CA 1.358 57.754 56.400 -0.008 0.000 0.800 95 E CB -0.172 29.468 29.700 -0.099 0.000 0.746 95 E HN 0.263 nan 8.360 nan 0.000 0.452 96 A N 0.356 123.250 122.820 0.124 0.000 1.929 96 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 96 A C 2.357 180.027 177.584 0.143 0.000 1.176 96 A CA 1.697 53.820 52.037 0.143 0.000 0.628 96 A CB -0.793 18.245 19.000 0.064 0.000 0.816 96 A HN 0.322 nan 8.150 nan 0.000 0.444 97 A N -0.065 122.802 122.820 0.079 0.000 1.877 97 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 97 A C 2.546 180.165 177.584 0.057 0.000 1.186 97 A CA 2.412 54.482 52.037 0.055 0.000 0.620 97 A CB -1.065 17.945 19.000 0.017 0.000 0.822 97 A HN 0.818 nan 8.150 nan 0.000 0.443 98 S N -1.268 114.463 115.700 0.053 0.000 2.356 98 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 98 S C 1.881 176.493 174.600 0.020 0.000 1.032 98 S CA 1.765 59.974 58.200 0.016 0.000 1.005 98 S CB -0.638 62.569 63.200 0.012 0.000 0.867 98 S HN 0.589 nan 8.310 nan 0.000 0.449 99 F N 2.488 122.433 119.950 -0.008 0.000 2.095 99 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 99 F C 2.422 178.246 175.800 0.040 0.000 1.104 99 F CA 2.240 60.273 58.000 0.055 0.000 1.232 99 F CB -0.582 38.515 39.000 0.161 0.000 0.987 99 F HN 0.249 nan 8.300 nan 0.000 0.475 100 K N 0.663 121.271 120.400 0.347 0.000 2.026 100 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 100 K C 2.379 178.985 176.600 0.010 0.000 1.048 100 K CA 1.819 58.233 56.287 0.211 0.000 0.929 100 K CB -0.371 32.225 32.500 0.160 0.000 0.713 100 K HN 0.293 nan 8.250 nan 0.000 0.439 101 K N 0.458 120.836 120.400 -0.036 0.000 2.103 101 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 101 K C 2.111 178.600 176.600 -0.186 0.000 1.048 101 K CA 1.470 57.703 56.287 -0.090 0.000 0.930 101 K CB -0.081 32.372 32.500 -0.079 0.000 0.716 101 K HN 0.175 nan 8.250 nan 0.000 0.444 102 L N -0.270 120.733 121.223 -0.365 0.000 2.202 102 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 102 L C 1.213 177.743 176.870 -0.568 0.000 1.083 102 L CA 1.313 55.816 54.840 -0.562 0.000 0.790 102 L CB -0.055 41.462 42.059 -0.904 0.000 0.942 102 L HN 0.142 nan 8.230 nan 0.000 0.452 103 Y N -0.931 119.194 120.300 -0.291 0.000 2.458 103 Y HA 0.215 4.765 4.550 -0.000 0.000 0.256 103 Y C 1.802 177.630 175.900 -0.120 0.000 1.159 103 Y CA 0.003 57.937 58.100 -0.277 0.000 1.261 103 Y CB 0.017 38.133 38.460 -0.573 0.000 1.119 103 Y HN 0.161 nan 8.280 nan 0.000 0.524 104 K N -0.095 120.324 120.400 0.032 0.000 4.378 104 K HA -0.255 4.065 4.320 -0.000 0.000 0.416 104 K C 0.481 177.135 176.600 0.091 0.000 0.469 104 K CA 1.957 58.272 56.287 0.048 0.000 1.807 104 K CB -1.779 30.743 32.500 0.036 0.000 0.965 104 K HN 0.320 nan 8.250 nan 0.000 0.530 105 T N 2.783 117.427 114.554 0.150 0.000 2.907 105 T HA 0.441 4.791 4.350 -0.000 0.000 0.298 105 T C -2.584 172.260 174.700 0.239 0.000 1.017 105 T CA -1.662 60.535 62.100 0.162 0.000 1.118 105 T CB 0.863 69.836 68.868 0.175 0.000 0.948 105 T HN 0.219 nan 8.240 nan 0.000 0.531 106 P HA 0.128 nan 4.420 nan 0.000 0.269 106 P C 0.270 177.586 177.300 0.028 0.000 1.209 106 P CA -0.350 62.743 63.100 -0.011 0.000 0.776 106 P CB 0.375 31.860 31.700 -0.357 0.000 0.876 107 I N 4.253 124.810 120.570 -0.021 0.000 2.741 107 I HA 0.014 4.184 4.170 -0.000 0.000 0.288 107 I C -2.035 173.980 176.117 -0.170 0.000 1.192 107 I CA -1.814 59.204 61.300 -0.470 0.000 1.426 107 I CB 0.331 38.008 38.000 -0.538 0.000 1.367 107 I HN 0.219 nan 8.210 nan 0.000 0.563 108 P HA 0.003 nan 4.420 nan 0.000 0.268 108 P C 0.782 178.010 177.300 -0.119 0.000 1.205 108 P CA -0.295 62.739 63.100 -0.109 0.000 0.771 108 P CB 0.492 32.125 31.700 -0.111 0.000 0.858 109 I N 4.313 124.817 120.570 -0.111 0.000 2.208 109 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 109 I C -0.783 175.288 176.117 -0.076 0.000 1.097 109 I CA 1.972 63.241 61.300 -0.050 0.000 1.363 109 I CB -2.879 35.136 38.000 0.026 0.000 1.051 109 I HN 0.377 nan 8.210 nan 0.000 0.413 110 P HA -0.088 nan 4.420 nan 0.000 0.215 110 P C 1.792 178.991 177.300 -0.170 0.000 1.157 110 P CA 2.009 65.035 63.100 -0.123 0.000 0.863 110 P CB -0.015 31.692 31.700 0.011 0.000 0.787 111 A N -1.016 121.725 122.820 -0.132 0.000 1.908 111 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 111 A C 2.131 179.611 177.584 -0.175 0.000 1.181 111 A CA 1.549 53.503 52.037 -0.137 0.000 0.627 111 A CB -1.891 16.983 19.000 -0.209 0.000 0.818 111 A HN 0.172 nan 8.150 nan 0.000 0.445 112 F N 0.933 120.686 119.950 -0.329 0.000 2.146 112 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 112 F C 2.467 177.998 175.800 -0.448 0.000 1.096 112 F CA 0.996 58.784 58.000 -0.353 0.000 1.275 112 F CB -0.450 38.355 39.000 -0.324 0.000 1.008 112 F HN 0.247 nan 8.300 nan 0.000 0.480 113 A N -0.166 122.365 122.820 -0.481 0.000 1.883 113 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 113 A C 1.937 178.962 177.584 -0.933 0.000 1.186 113 A CA 2.141 53.688 52.037 -0.816 0.000 0.624 113 A CB -1.280 16.989 19.000 -1.219 0.000 0.822 113 A HN 0.476 nan 8.150 nan 0.000 0.444 114 D N -1.148 118.918 120.400 -0.558 0.000 2.178 114 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 114 D C 2.196 178.367 176.300 -0.215 0.000 0.974 114 D CA 0.824 54.700 54.000 -0.207 0.000 0.841 114 D CB -0.003 40.794 40.800 -0.006 0.000 0.953 114 D HN 0.182 nan 8.370 nan 0.000 0.478 115 R N -0.011 120.291 120.500 -0.331 0.000 2.073 115 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 115 R C 2.462 178.541 176.300 -0.368 0.000 1.134 115 R CA 0.650 56.569 56.100 -0.302 0.000 0.952 115 R CB -0.965 29.116 30.300 -0.365 0.000 0.850 115 R HN 0.356 nan 8.270 nan 0.000 0.433 116 L N -0.474 120.358 121.223 -0.651 0.000 2.093 116 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 116 L C 2.499 179.205 176.870 -0.273 0.000 1.085 116 L CA 1.384 55.875 54.840 -0.581 0.000 0.755 116 L CB -0.901 40.594 42.059 -0.940 0.000 0.904 116 L HN 0.319 nan 8.230 nan 0.000 0.435 117 G N -0.842 107.825 108.800 -0.222 0.000 2.421 117 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 117 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 117 G C 1.474 176.417 174.900 0.071 0.000 1.171 117 G CA 0.192 45.330 45.100 0.063 0.000 0.775 117 G HN 0.261 nan 8.290 nan 0.000 0.543 118 Q N -0.494 119.339 119.800 0.055 0.000 2.096 118 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 118 Q C 2.212 178.296 176.000 0.139 0.000 0.982 118 Q CA 1.242 57.091 55.803 0.078 0.000 0.850 118 Q CB -0.554 28.223 28.738 0.064 0.000 0.901 118 Q HN 0.642 nan 8.270 nan 0.000 0.422 119 Y N 1.054 121.352 120.300 -0.002 0.000 2.163 119 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 119 Y C 2.315 178.352 175.900 0.228 0.000 1.136 119 Y CA 1.072 59.225 58.100 0.089 0.000 1.147 119 Y CB -0.294 38.154 38.460 -0.020 0.000 0.987 119 Y HN -0.160 nan 8.280 nan 0.000 0.509 120 V N 0.761 120.750 119.914 0.124 0.000 2.343 120 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 120 V C 2.474 178.667 176.094 0.165 0.000 1.051 120 V CA 2.229 64.603 62.300 0.124 0.000 1.036 120 V CB -0.693 31.124 31.823 -0.010 0.000 0.654 120 V HN 0.453 nan 8.190 nan 0.000 0.451 121 Q N 0.196 120.052 119.800 0.093 0.000 2.181 121 Q HA -0.218 4.122 4.340 -0.000 0.000 0.205 121 Q C 2.259 178.269 176.000 0.016 0.000 0.980 121 Q CA 2.033 57.861 55.803 0.041 0.000 0.862 121 Q CB -0.283 28.464 28.738 0.015 0.000 0.905 121 Q HN 0.621 nan 8.270 nan 0.000 0.429 122 A N 0.180 123.033 122.820 0.055 0.000 1.940 122 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 122 A C 1.220 178.756 177.584 -0.080 0.000 1.176 122 A CA 1.686 53.719 52.037 -0.006 0.000 0.631 122 A CB -0.854 18.170 19.000 0.040 0.000 0.814 122 A HN 0.500 nan 8.150 nan 0.000 0.446 123 H N -0.293 118.718 119.070 -0.098 0.000 2.612 123 H HA 0.154 4.710 4.556 -0.000 0.000 0.285 123 H C 1.323 176.567 175.328 -0.140 0.000 1.066 123 H CA 1.188 57.157 56.048 -0.132 0.000 1.180 123 H CB -0.145 29.470 29.762 -0.246 0.000 1.312 123 H HN 0.607 nan 8.280 nan 0.000 0.606 124 T N -3.621 110.878 114.554 -0.090 0.000 3.111 124 T HA 0.191 4.541 4.350 -0.000 0.000 0.284 124 T C 1.198 175.733 174.700 -0.274 0.000 0.983 124 T CA -0.178 61.834 62.100 -0.146 0.000 0.900 124 T CB -0.165 68.637 68.868 -0.110 0.000 1.132 124 T HN 0.231 nan 8.240 nan 0.000 0.531 125 L N -0.446 120.522 121.223 -0.426 0.000 2.463 125 L HA 0.447 4.787 4.340 -0.000 0.000 0.219 125 L C -0.256 176.101 176.870 -0.856 0.000 1.088 125 L CA 0.082 54.489 54.840 -0.722 0.000 0.849 125 L CB 0.163 41.602 42.059 -1.033 0.000 1.012 125 L HN 0.275 nan 8.230 nan 0.000 0.468 126 Y N -1.291 118.930 120.300 -0.131 0.000 2.570 126 Y HA 0.194 4.744 4.550 -0.000 0.000 0.345 126 Y C 0.810 176.641 175.900 -0.114 0.000 1.014 126 Y CA -1.512 56.517 58.100 -0.118 0.000 1.063 126 Y CB 0.666 39.049 38.460 -0.128 0.000 1.272 126 Y HN -0.050 nan 8.280 nan 0.000 0.477 127 N N -1.340 117.402 118.700 0.070 0.000 2.280 127 N HA -0.022 4.718 4.740 -0.000 0.000 0.192 127 N C 0.475 175.985 175.510 0.001 0.000 1.109 127 N CA 0.531 53.585 53.050 0.006 0.000 0.855 127 N CB 0.183 38.666 38.487 -0.007 0.000 0.974 127 N HN 0.483 nan 8.380 nan 0.000 0.482 128 S N -0.239 115.470 115.700 0.015 0.000 2.593 128 S HA 0.109 4.579 4.470 -0.000 0.000 0.217 128 S C 0.669 175.237 174.600 -0.053 0.000 0.966 128 S CA -0.144 58.037 58.200 -0.032 0.000 0.914 128 S CB -0.354 62.806 63.200 -0.067 0.000 0.776 128 S HN 0.274 nan 8.310 nan 0.000 0.523 129 V N -1.361 118.528 119.914 -0.043 0.000 3.102 129 V HA 0.707 4.827 4.120 -0.000 0.000 0.312 129 V C -0.558 175.491 176.094 -0.074 0.000 1.135 129 V CA -1.544 60.709 62.300 -0.079 0.000 1.022 129 V CB 1.776 33.518 31.823 -0.135 0.000 1.056 129 V HN 0.323 nan 8.190 nan 0.000 0.436 130 R N 1.695 122.132 120.500 -0.105 0.000 2.604 130 R HA 0.702 5.042 4.340 -0.000 0.000 0.287 130 R C -2.752 173.442 176.300 -0.177 0.000 0.970 130 R CA -1.765 54.264 56.100 -0.117 0.000 0.946 130 R CB 2.056 32.283 30.300 -0.122 0.000 1.127 130 R HN 0.627 nan 8.270 nan 0.000 0.473 131 P HA 0.106 nan 4.420 nan 0.000 0.274 131 P C -0.988 176.179 177.300 -0.222 0.000 1.256 131 P CA -0.176 62.849 63.100 -0.126 0.000 0.795 131 P CB 0.362 32.045 31.700 -0.028 0.000 1.038 132 F N -0.300 119.589 119.950 -0.101 0.000 2.443 132 F HA 0.320 4.847 4.527 -0.000 0.000 0.353 132 F C 1.772 177.537 175.800 -0.059 0.000 1.101 132 F CA 0.367 58.295 58.000 -0.121 0.000 1.226 132 F CB 0.214 39.121 39.000 -0.154 0.000 1.140 132 F HN 0.277 nan 8.300 nan 0.000 0.557 133 G N 2.792 111.667 108.800 0.124 0.000 3.639 133 G HA2 0.438 4.398 3.960 -0.000 0.000 0.279 133 G HA3 0.438 4.398 3.960 -0.000 0.000 0.279 133 G C -0.808 174.149 174.900 0.094 0.000 1.312 133 G CA -0.009 45.144 45.100 0.088 0.000 1.355 133 G HN 0.575 nan 8.290 nan 0.000 0.595 134 V N -4.169 115.808 119.914 0.105 0.000 3.120 134 V HA 0.818 4.938 4.120 -0.000 0.000 0.303 134 V C -0.673 175.472 176.094 0.085 0.000 1.238 134 V CA -1.065 61.284 62.300 0.082 0.000 1.008 134 V CB 1.741 33.566 31.823 0.003 0.000 1.064 134 V HN -0.026 nan 8.190 nan 0.000 0.434 135 S N 1.037 116.805 115.700 0.113 0.000 2.473 135 S HA 0.828 5.298 4.470 -0.000 0.000 0.307 135 S C -0.277 174.418 174.600 0.159 0.000 1.094 135 S CA -0.377 57.892 58.200 0.115 0.000 1.070 135 S CB 1.758 65.019 63.200 0.103 0.000 1.019 135 S HN 1.011 nan 8.310 nan 0.000 0.480 136 T N 3.476 118.136 114.554 0.176 0.000 2.841 136 T HA 0.570 4.920 4.350 -0.000 0.000 0.283 136 T C -0.530 174.341 174.700 0.286 0.000 1.000 136 T CA -0.395 61.863 62.100 0.264 0.000 0.977 136 T CB 0.712 69.735 68.868 0.257 0.000 0.979 136 T HN 0.437 nan 8.240 nan 0.000 0.446 137 I N 4.709 125.424 120.570 0.242 0.000 2.389 137 I HA 0.591 4.761 4.170 -0.000 0.000 0.288 137 I C -0.778 175.474 176.117 0.224 0.000 0.999 137 I CA -0.865 60.531 61.300 0.159 0.000 1.129 137 I CB 0.774 38.860 38.000 0.142 0.000 1.288 137 I HN 0.637 nan 8.210 nan 0.000 0.444 138 F N 3.827 123.888 119.950 0.184 0.000 2.664 138 F HA 1.011 5.538 4.527 -0.000 0.000 0.317 138 F C -0.105 175.884 175.800 0.315 0.000 1.108 138 F CA -0.784 57.238 58.000 0.035 0.000 0.957 138 F CB 1.679 40.703 39.000 0.041 0.000 1.365 138 F HN 0.558 nan 8.300 nan 0.000 0.475 139 G N -0.872 108.140 108.800 0.353 0.000 2.315 139 G HA2 0.645 4.605 3.960 -0.000 0.000 0.294 139 G HA3 0.645 4.605 3.960 -0.000 0.000 0.294 139 G C -1.068 174.036 174.900 0.341 0.000 1.300 139 G CA -0.012 45.338 45.100 0.418 0.000 0.843 139 G HN 2.010 nan 8.290 nan 0.000 0.527 140 G N -2.355 106.615 108.800 0.284 0.000 2.317 140 G HA2 0.598 4.558 3.960 -0.000 0.000 0.293 140 G HA3 0.598 4.558 3.960 -0.000 0.000 0.293 140 G C -1.845 173.185 174.900 0.216 0.000 1.287 140 G CA 0.305 45.523 45.100 0.196 0.000 0.850 140 G HN 1.475 nan 8.290 nan 0.000 0.515 141 V N 1.682 121.714 119.914 0.197 0.000 2.547 141 V HA 0.727 4.847 4.120 -0.000 0.000 0.299 141 V C -0.314 175.929 176.094 0.247 0.000 1.040 141 V CA 0.132 62.550 62.300 0.197 0.000 0.913 141 V CB 1.503 33.387 31.823 0.101 0.000 0.992 141 V HN 1.161 nan 8.190 nan 0.000 0.449 142 D N 2.172 122.717 120.400 0.240 0.000 3.009 142 D HA 0.218 4.858 4.640 -0.000 0.000 0.318 142 D C 0.870 177.255 176.300 0.142 0.000 1.273 142 D CA -0.744 53.369 54.000 0.189 0.000 1.001 142 D CB 0.675 41.584 40.800 0.182 0.000 1.411 142 D HN 0.183 nan 8.370 nan 0.000 0.577 143 K N -0.782 119.683 120.400 0.107 0.000 2.173 143 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 143 K C -0.250 176.411 176.600 0.101 0.000 1.046 143 K CA 1.476 57.814 56.287 0.084 0.000 0.929 143 K CB -0.530 32.012 32.500 0.071 0.000 0.720 143 K HN 0.464 nan 8.250 nan 0.000 0.453 144 N N -0.016 118.783 118.700 0.164 0.000 2.699 144 N HA 0.235 4.975 4.740 -0.000 0.000 0.317 144 N C -0.178 175.405 175.510 0.121 0.000 1.661 144 N CA 0.249 53.389 53.050 0.149 0.000 0.979 144 N CB 1.394 39.988 38.487 0.178 0.000 1.329 144 N HN 0.345 nan 8.380 nan 0.000 0.497 145 G N 0.311 109.159 108.800 0.080 0.000 2.593 145 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.237 145 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.237 145 G C -0.414 174.466 174.900 -0.035 0.000 1.312 145 G CA -0.481 44.611 45.100 -0.012 0.000 0.896 145 G HN 0.605 nan 8.290 nan 0.000 0.574 146 A N -0.373 122.350 122.820 -0.162 0.000 2.279 146 A HA 0.835 5.155 4.320 -0.000 0.000 0.303 146 A C -0.204 177.139 177.584 -0.401 0.000 1.108 146 A CA 0.364 52.330 52.037 -0.118 0.000 0.830 146 A CB 0.836 19.791 19.000 -0.076 0.000 1.106 146 A HN 1.499 nan 8.150 nan 0.000 0.493 147 H N -0.698 118.403 119.070 0.052 0.000 2.947 147 H HA 0.555 5.111 4.556 -0.000 0.000 0.354 147 H C -1.284 174.043 175.328 -0.001 0.000 1.085 147 H CA -0.419 55.643 56.048 0.024 0.000 1.253 147 H CB 1.459 31.335 29.762 0.189 0.000 1.757 147 H HN 0.601 nan 8.280 nan 0.000 0.523 148 L N 3.012 124.190 121.223 -0.076 0.000 2.362 148 L HA 0.617 4.957 4.340 -0.000 0.000 0.271 148 L C -1.715 174.947 176.870 -0.347 0.000 1.002 148 L CA -0.432 54.352 54.840 -0.094 0.000 0.818 148 L CB 0.839 42.854 42.059 -0.074 0.000 1.298 148 L HN 0.632 nan 8.230 nan 0.000 0.420 149 Y N 4.063 124.193 120.300 -0.283 0.000 2.588 149 Y HA 0.708 5.258 4.550 -0.000 0.000 0.343 149 Y C -0.512 175.081 175.900 -0.511 0.000 1.065 149 Y CA -0.693 57.156 58.100 -0.419 0.000 1.038 149 Y CB 2.299 40.179 38.460 -0.968 0.000 1.297 149 Y HN 0.589 nan 8.280 nan 0.000 0.467 150 M N 3.426 122.979 119.600 -0.078 0.000 2.271 150 M HA 0.540 5.020 4.480 -0.000 0.000 0.285 150 M C -2.442 173.977 176.300 0.200 0.000 1.059 150 M CA -0.890 54.360 55.300 -0.083 0.000 0.940 150 M CB 1.485 33.810 32.600 -0.458 0.000 1.636 150 M HN 0.629 nan 8.290 nan 0.000 0.460 151 L N 4.826 126.210 121.223 0.268 0.000 2.313 151 L HA 0.629 4.969 4.340 -0.000 0.000 0.283 151 L C -0.787 176.180 176.870 0.161 0.000 1.013 151 L CA 0.096 55.097 54.840 0.269 0.000 0.816 151 L CB 1.393 43.608 42.059 0.260 0.000 1.236 151 L HN 0.627 nan 8.230 nan 0.000 0.419 152 E N 5.047 125.331 120.200 0.140 0.000 2.280 152 E HA 0.369 4.719 4.350 -0.000 0.000 0.264 152 E C -2.078 174.576 176.600 0.089 0.000 1.064 152 E CA -2.282 54.183 56.400 0.109 0.000 0.900 152 E CB 0.550 30.316 29.700 0.110 0.000 1.123 152 E HN 0.417 nan 8.360 nan 0.000 0.418 153 P HA -0.128 nan 4.420 nan 0.000 0.223 153 P C 1.069 178.420 177.300 0.085 0.000 1.144 153 P CA 1.303 64.467 63.100 0.106 0.000 0.783 153 P CB 0.211 31.972 31.700 0.102 0.000 0.771 154 S N -2.236 113.499 115.700 0.057 0.000 2.562 154 S HA 0.213 4.683 4.470 -0.000 0.000 0.221 154 S C 1.721 176.334 174.600 0.021 0.000 0.975 154 S CA 0.662 58.877 58.200 0.027 0.000 0.918 154 S CB -1.001 62.208 63.200 0.015 0.000 0.772 154 S HN 0.266 nan 8.310 nan 0.000 0.531 155 G N 0.621 109.446 108.800 0.042 0.000 2.194 155 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.236 155 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.236 155 G C 0.164 175.072 174.900 0.013 0.000 0.987 155 G CA 0.165 45.291 45.100 0.042 0.000 0.635 155 G HN 0.904 nan 8.290 nan 0.000 0.520 156 S N 0.524 116.202 115.700 -0.037 0.000 2.564 156 S HA 0.651 5.121 4.470 -0.000 0.000 0.278 156 S C -0.176 174.363 174.600 -0.103 0.000 1.333 156 S CA 0.542 58.629 58.200 -0.188 0.000 1.048 156 S CB 0.332 63.470 63.200 -0.102 0.000 0.900 156 S HN 1.682 nan 8.310 nan 0.000 0.505 157 Y N 1.377 121.448 120.300 -0.382 0.000 2.592 157 Y HA 0.771 5.321 4.550 -0.000 0.000 0.334 157 Y C -1.748 173.955 175.900 -0.329 0.000 1.136 157 Y CA -1.849 56.166 58.100 -0.142 0.000 1.042 157 Y CB 0.178 38.672 38.460 0.057 0.000 1.325 157 Y HN 0.683 nan 8.280 nan 0.000 0.457 158 W N 0.560 122.273 121.300 0.688 0.000 3.018 158 W HA 0.718 5.378 4.660 -0.000 0.000 0.352 158 W C -0.160 176.664 176.519 0.508 0.000 1.230 158 W CA -1.398 56.241 57.345 0.490 0.000 1.162 158 W CB 1.946 31.486 29.460 0.134 0.000 1.483 158 W HN 0.943 nan 8.180 nan 0.000 0.584 159 G N 0.487 109.520 108.800 0.387 0.000 2.395 159 G HA2 0.551 4.511 3.960 -0.000 0.000 0.283 159 G HA3 0.551 4.511 3.960 -0.000 0.000 0.283 159 G C -1.964 172.928 174.900 -0.014 0.000 1.178 159 G CA -0.011 45.025 45.100 -0.108 0.000 0.837 159 G HN 0.308 nan 8.290 nan 0.000 0.518 160 Y N -0.245 119.953 120.300 -0.170 0.000 2.602 160 Y HA 0.416 4.966 4.550 -0.000 0.000 0.342 160 Y C 1.266 177.103 175.900 -0.104 0.000 1.029 160 Y CA -1.105 56.944 58.100 -0.085 0.000 1.080 160 Y CB 2.686 41.122 38.460 -0.040 0.000 1.284 160 Y HN 0.509 nan 8.280 nan 0.000 0.485 161 K N 0.609 121.048 120.400 0.066 0.000 2.242 161 K HA 0.346 4.666 4.320 -0.000 0.000 0.200 161 K C 0.325 176.941 176.600 0.026 0.000 1.050 161 K CA 0.684 56.974 56.287 0.006 0.000 0.981 161 K CB 0.525 33.014 32.500 -0.018 0.000 0.795 161 K HN 0.779 nan 8.250 nan 0.000 0.477 162 G N -0.183 108.673 108.800 0.094 0.000 2.720 162 G HA2 0.666 4.626 3.960 -0.000 0.000 0.295 162 G HA3 0.666 4.626 3.960 -0.000 0.000 0.295 162 G C -1.921 173.050 174.900 0.118 0.000 1.437 162 G CA -0.460 44.676 45.100 0.060 0.000 0.886 162 G HN 0.128 nan 8.290 nan 0.000 0.509 163 A N -0.507 122.322 122.820 0.015 0.000 2.572 163 A HA 1.088 5.408 4.320 -0.000 0.000 0.295 163 A C -0.517 177.042 177.584 -0.040 0.000 1.072 163 A CA -0.032 51.967 52.037 -0.063 0.000 0.691 163 A CB 1.721 20.520 19.000 -0.335 0.000 1.291 163 A HN 2.529 nan 8.150 nan 0.000 0.404 164 A N 0.055 122.855 122.820 -0.032 0.000 2.589 164 A HA 0.936 5.256 4.320 -0.000 0.000 0.296 164 A C -0.554 177.036 177.584 0.009 0.000 1.062 164 A CA 0.182 52.219 52.037 -0.000 0.000 0.686 164 A CB 1.438 20.448 19.000 0.016 0.000 1.282 164 A HN 2.139 nan 8.150 nan 0.000 0.404 165 T N -0.493 114.075 114.554 0.023 0.000 2.792 165 T HA 0.829 5.179 4.350 -0.000 0.000 0.303 165 T C 0.029 174.753 174.700 0.040 0.000 1.310 165 T CA 1.073 63.196 62.100 0.038 0.000 1.007 165 T CB 1.257 70.155 68.868 0.050 0.000 1.335 165 T HN 2.908 nan 8.240 nan 0.000 0.504 166 G N 2.307 111.134 108.800 0.045 0.000 2.549 166 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.404 166 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.404 166 G C 0.266 175.181 174.900 0.025 0.000 1.292 166 G CA 0.458 45.581 45.100 0.039 0.000 0.935 166 G HN 0.985 nan 8.290 nan 0.000 0.512 167 K N -0.258 120.151 120.400 0.015 0.000 2.052 167 K HA -0.067 4.253 4.320 -0.000 0.000 0.215 167 K C 2.247 178.843 176.600 -0.006 0.000 1.053 167 K CA 2.997 59.285 56.287 0.002 0.000 0.934 167 K CB -0.809 31.684 32.500 -0.012 0.000 0.717 167 K HN 1.330 nan 8.250 nan 0.000 0.450 168 G N -0.115 108.677 108.800 -0.014 0.000 3.814 168 G HA2 0.025 3.985 3.960 -0.000 0.000 0.293 168 G HA3 0.025 3.985 3.960 -0.000 0.000 0.293 168 G C 0.756 175.656 174.900 0.000 0.000 1.243 168 G CA -0.148 44.944 45.100 -0.015 0.000 1.053 168 G HN 0.347 nan 8.290 nan 0.000 0.562 169 R N -0.203 120.304 120.500 0.012 0.000 2.120 169 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 169 R C 1.641 177.956 176.300 0.025 0.000 1.123 169 R CA 1.532 57.645 56.100 0.022 0.000 0.975 169 R CB -0.184 30.136 30.300 0.032 0.000 0.866 169 R HN 0.346 nan 8.270 nan 0.000 0.446 170 Q N 1.250 121.063 119.800 0.022 0.000 2.046 170 Q HA -0.018 4.322 4.340 -0.000 0.000 0.200 170 Q C 2.326 178.338 176.000 0.020 0.000 0.975 170 Q CA 2.235 58.051 55.803 0.023 0.000 0.836 170 Q CB -0.141 28.608 28.738 0.019 0.000 0.896 170 Q HN 0.326 nan 8.270 nan 0.000 0.428 171 S N 1.137 116.846 115.700 0.015 0.000 2.359 171 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 171 S C 2.096 176.710 174.600 0.023 0.000 1.035 171 S CA 1.059 59.269 58.200 0.017 0.000 1.018 171 S CB -0.727 62.480 63.200 0.012 0.000 0.876 171 S HN 0.518 nan 8.310 nan 0.000 0.448 172 A N 2.245 125.078 122.820 0.022 0.000 1.841 172 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 172 A C 2.080 179.682 177.584 0.030 0.000 1.199 172 A CA 1.880 53.932 52.037 0.025 0.000 0.621 172 A CB -0.707 18.305 19.000 0.020 0.000 0.835 172 A HN 0.473 nan 8.150 nan 0.000 0.445 173 K N -0.380 120.041 120.400 0.034 0.000 2.074 173 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 173 K C 2.314 178.934 176.600 0.034 0.000 1.048 173 K CA 1.274 57.586 56.287 0.042 0.000 0.926 173 K CB -0.443 32.087 32.500 0.050 0.000 0.713 173 K HN 0.485 nan 8.250 nan 0.000 0.444 174 A N 1.966 124.803 122.820 0.029 0.000 1.859 174 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 174 A C 2.018 179.617 177.584 0.025 0.000 1.198 174 A CA 1.817 53.868 52.037 0.024 0.000 0.629 174 A CB -0.439 18.574 19.000 0.021 0.000 0.830 174 A HN 0.216 nan 8.150 nan 0.000 0.446 175 E N -0.233 119.984 120.200 0.029 0.000 2.110 175 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 175 E C 2.031 178.648 176.600 0.029 0.000 0.988 175 E CA 0.718 57.137 56.400 0.033 0.000 0.804 175 E CB -0.476 29.249 29.700 0.042 0.000 0.745 175 E HN 0.442 nan 8.360 nan 0.000 0.458 176 L N 1.379 122.619 121.223 0.028 0.000 2.046 176 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 176 L C 2.170 179.052 176.870 0.020 0.000 1.077 176 L CA 1.593 56.448 54.840 0.025 0.000 0.747 176 L CB -1.224 40.854 42.059 0.032 0.000 0.896 176 L HN 0.197 nan 8.230 nan 0.000 0.432 177 E N -0.413 119.800 120.200 0.021 0.000 2.153 177 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 177 E C 2.128 178.733 176.600 0.009 0.000 0.988 177 E CA 0.962 57.370 56.400 0.013 0.000 0.811 177 E CB -0.001 29.706 29.700 0.012 0.000 0.746 177 E HN 0.480 nan 8.360 nan 0.000 0.466 178 K N 0.719 121.127 120.400 0.013 0.000 2.002 178 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 178 K C 2.246 178.853 176.600 0.011 0.000 1.048 178 K CA 1.017 57.312 56.287 0.013 0.000 0.930 178 K CB -0.187 32.324 32.500 0.018 0.000 0.714 178 K HN 0.077 nan 8.250 nan 0.000 0.438 179 L N 1.192 122.423 121.223 0.014 0.000 2.079 179 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 179 L C 1.339 178.209 176.870 0.001 0.000 1.081 179 L CA 0.615 55.461 54.840 0.010 0.000 0.752 179 L CB -0.585 41.480 42.059 0.010 0.000 0.896 179 L HN -0.022 nan 8.230 nan 0.000 0.433 185 S N -0.053 115.635 115.700 -0.020 0.000 2.600 185 S HA 0.830 5.300 4.470 -0.000 0.000 0.300 185 S C 0.802 175.415 174.600 0.022 0.000 1.087 185 S CA -0.100 58.097 58.200 -0.005 0.000 0.965 185 S CB 1.598 64.797 63.200 -0.001 0.000 1.089 185 S HN 1.278 nan 8.310 nan 0.000 0.496 186 A N 2.023 124.880 122.820 0.063 0.000 1.869 186 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 186 A C 2.259 179.989 177.584 0.243 0.000 1.203 186 A CA 2.062 54.215 52.037 0.194 0.000 0.638 186 A CB -1.112 18.000 19.000 0.186 0.000 0.831 186 A HN 0.821 nan 8.150 nan 0.000 0.450 187 R N -0.470 120.156 120.500 0.210 0.000 2.096 187 R HA -0.123 4.217 4.340 -0.000 0.000 0.240 187 R C 2.213 178.473 176.300 -0.066 0.000 1.139 187 R CA 1.794 57.946 56.100 0.086 0.000 0.952 187 R CB -0.415 29.922 30.300 0.061 0.000 0.854 187 R HN 0.600 nan 8.270 nan 0.000 0.436 188 E N -0.442 119.718 120.200 -0.066 0.000 2.072 188 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 188 E C 1.900 178.401 176.600 -0.164 0.000 0.985 188 E CA 1.370 57.685 56.400 -0.141 0.000 0.801 188 E CB -0.326 29.321 29.700 -0.090 0.000 0.750 188 E HN 0.353 nan 8.360 nan 0.000 0.452 189 A N 0.880 123.645 122.820 -0.092 0.000 1.978 189 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 189 A C 2.575 180.082 177.584 -0.128 0.000 1.170 189 A CA 1.476 53.459 52.037 -0.090 0.000 0.636 189 A CB -0.619 18.350 19.000 -0.052 0.000 0.810 189 A HN 0.142 nan 8.150 nan 0.000 0.448 190 V N 0.153 119.971 119.914 -0.160 0.000 2.295 190 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 190 V C 2.445 178.399 176.094 -0.234 0.000 1.049 190 V CA 2.455 64.611 62.300 -0.240 0.000 1.024 190 V CB -0.736 30.847 31.823 -0.400 0.000 0.648 190 V HN 0.580 nan 8.190 nan 0.000 0.447 191 K N -0.450 119.757 120.400 -0.322 0.000 2.001 191 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 191 K C 2.339 178.753 176.600 -0.311 0.000 1.048 191 K CA 1.480 57.486 56.287 -0.468 0.000 0.932 191 K CB -0.316 31.553 32.500 -1.052 0.000 0.715 191 K HN 0.243 nan 8.250 nan 0.000 0.437 192 Q N 0.835 120.467 119.800 -0.280 0.000 2.077 192 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 192 Q C 2.024 178.032 176.000 0.014 0.000 0.989 192 Q CA 2.240 58.008 55.803 -0.058 0.000 0.853 192 Q CB -0.540 28.163 28.738 -0.059 0.000 0.907 192 Q HN 0.385 nan 8.270 nan 0.000 0.418 193 A N -0.092 122.708 122.820 -0.033 0.000 1.908 193 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 193 A C 2.228 179.846 177.584 0.058 0.000 1.181 193 A CA 2.022 54.056 52.037 -0.005 0.000 0.627 193 A CB -1.063 17.907 19.000 -0.049 0.000 0.818 193 A HN 0.457 nan 8.150 nan 0.000 0.445 194 A N -0.475 122.384 122.820 0.066 0.000 1.972 194 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 194 A C 2.094 179.858 177.584 0.299 0.000 1.169 194 A CA 1.980 54.124 52.037 0.179 0.000 0.635 194 A CB -0.372 18.705 19.000 0.128 0.000 0.810 194 A HN 0.604 nan 8.150 nan 0.000 0.446 195 K N -0.126 120.414 120.400 0.235 0.000 1.991 195 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 195 K C 1.813 178.544 176.600 0.218 0.000 1.045 195 K CA 1.333 57.769 56.287 0.247 0.000 0.937 195 K CB -0.280 32.378 32.500 0.263 0.000 0.720 195 K HN 0.334 nan 8.250 nan 0.000 0.438 196 I N 2.140 122.798 120.570 0.147 0.000 2.185 196 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 196 I C 2.345 178.518 176.117 0.092 0.000 1.088 196 I CA 1.338 62.698 61.300 0.099 0.000 1.347 196 I CB -1.120 36.916 38.000 0.060 0.000 1.041 196 I HN 0.269 nan 8.210 nan 0.000 0.415 197 I N 0.154 120.785 120.570 0.102 0.000 2.179 197 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 197 I C 2.719 178.821 176.117 -0.025 0.000 1.088 197 I CA 1.669 62.977 61.300 0.014 0.000 1.357 197 I CB -1.406 36.604 38.000 0.016 0.000 1.051 197 I HN 0.153 nan 8.210 nan 0.000 0.409 198 Y N 0.582 120.920 120.300 0.064 0.000 2.128 198 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 198 Y C 1.543 177.506 175.900 0.105 0.000 1.154 198 Y CA 0.641 58.825 58.100 0.141 0.000 1.149 198 Y CB -0.526 38.046 38.460 0.186 0.000 0.976 198 Y HN 0.023 nan 8.280 nan 0.000 0.505 202 H N 0.738 119.696 119.070 -0.187 0.000 2.559 202 H HA 0.162 4.718 4.556 -0.000 0.000 0.273 202 H C 1.523 176.776 175.328 -0.126 0.000 1.000 202 H CA 1.789 57.665 56.048 -0.286 0.000 1.195 202 H CB 0.186 29.615 29.762 -0.555 0.000 1.368 202 H HN 0.456 nan 8.280 nan 0.000 0.592 203 E N 0.499 120.611 120.200 -0.148 0.000 2.110 203 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 203 E C 0.863 177.360 176.600 -0.171 0.000 0.988 203 E CA 1.383 57.698 56.400 -0.142 0.000 0.804 203 E CB -0.175 29.500 29.700 -0.041 0.000 0.745 203 E HN 0.619 nan 8.360 nan 0.000 0.458 204 D N -0.796 119.519 120.400 -0.143 0.000 2.348 204 D HA 0.005 4.645 4.640 -0.000 0.000 0.248 204 D C 0.212 176.424 176.300 -0.147 0.000 1.142 204 D CA 0.435 54.370 54.000 -0.109 0.000 0.904 204 D CB -0.183 40.577 40.800 -0.068 0.000 0.901 204 D HN 0.170 nan 8.370 nan 0.000 0.523 205 N N -0.097 118.441 118.700 -0.270 0.000 2.093 205 N HA -0.064 4.676 4.740 -0.000 0.000 0.226 205 N C -0.804 174.422 175.510 -0.472 0.000 1.388 205 N CA -0.243 52.638 53.050 -0.282 0.000 0.752 205 N CB 0.324 38.683 38.487 -0.213 0.000 1.240 205 N HN -0.030 nan 8.380 nan 0.000 0.529 206 K N 1.132 121.254 120.400 -0.463 0.000 2.161 206 K HA -0.028 4.292 4.320 -0.000 0.000 0.260 206 K C -0.976 175.576 176.600 -0.079 0.000 1.158 206 K CA 0.405 56.495 56.287 -0.330 0.000 1.172 206 K CB 0.053 32.469 32.500 -0.140 0.000 0.917 206 K HN 0.041 nan 8.250 nan 0.000 0.410 207 D N 3.270 123.783 120.400 0.188 0.000 2.299 207 D HA 0.527 5.167 4.640 -0.000 0.000 0.243 207 D C -0.715 175.679 176.300 0.155 0.000 0.982 207 D CA -0.737 53.354 54.000 0.152 0.000 0.924 207 D CB 0.876 41.697 40.800 0.034 0.000 1.238 207 D HN 0.447 nan 8.370 nan 0.000 0.484 208 F N -0.646 119.201 119.950 -0.171 0.000 2.706 208 F HA 0.675 5.202 4.527 -0.000 0.000 0.328 208 F C -1.032 174.660 175.800 -0.181 0.000 1.123 208 F CA -1.003 56.873 58.000 -0.207 0.000 0.978 208 F CB 1.344 40.107 39.000 -0.395 0.000 1.404 208 F HN 0.196 nan 8.300 nan 0.000 0.497 209 E N 1.673 121.886 120.200 0.020 0.000 2.241 209 E HA 0.447 4.797 4.350 -0.000 0.000 0.263 209 E C -2.001 174.682 176.600 0.138 0.000 0.882 209 E CA -1.023 55.338 56.400 -0.065 0.000 0.769 209 E CB 2.240 31.932 29.700 -0.013 0.000 1.185 209 E HN 0.787 nan 8.360 nan 0.000 0.415 210 L N 3.385 124.657 121.223 0.082 0.000 2.395 210 L HA 0.440 4.780 4.340 -0.000 0.000 0.269 210 L C -0.736 176.200 176.870 0.110 0.000 1.133 210 L CA 0.331 55.275 54.840 0.175 0.000 0.812 210 L CB 1.193 43.382 42.059 0.217 0.000 1.125 210 L HN 0.646 nan 8.230 nan 0.000 0.452 211 E N 4.357 124.619 120.200 0.103 0.000 2.278 211 E HA 0.543 4.893 4.350 -0.000 0.000 0.272 211 E C -1.621 175.015 176.600 0.060 0.000 0.890 211 E CA -0.474 55.984 56.400 0.097 0.000 0.770 211 E CB 1.484 31.255 29.700 0.118 0.000 1.212 211 E HN 0.632 nan 8.360 nan 0.000 0.415 212 I N 2.054 122.638 120.570 0.025 0.000 2.730 212 I HA 0.472 4.642 4.170 -0.000 0.000 0.298 212 I C -0.443 175.595 176.117 -0.132 0.000 1.089 212 I CA -0.752 60.518 61.300 -0.050 0.000 1.041 212 I CB 2.204 40.137 38.000 -0.113 0.000 1.235 212 I HN 0.498 nan 8.210 nan 0.000 0.423 213 S N 3.201 118.820 115.700 -0.135 0.000 2.579 213 S HA 0.820 5.290 4.470 -0.000 0.000 0.272 213 S C -1.861 172.777 174.600 0.062 0.000 1.141 213 S CA -0.693 57.375 58.200 -0.221 0.000 0.843 213 S CB 2.571 65.462 63.200 -0.515 0.000 1.122 213 S HN 0.779 nan 8.310 nan 0.000 0.468 214 W N -0.580 120.570 121.300 -0.251 0.000 3.074 214 W HA 0.781 5.441 4.660 -0.000 0.000 0.332 214 W C -1.948 174.505 176.519 -0.109 0.000 1.253 214 W CA -2.250 55.015 57.345 -0.134 0.000 1.180 214 W CB 0.659 30.041 29.460 -0.129 0.000 1.445 214 W HN 1.082 nan 8.180 nan 0.000 0.573 215 C N 3.074 122.401 119.300 0.045 0.000 2.660 215 C HA 0.702 5.162 4.460 -0.000 0.000 0.336 215 C C -0.862 174.035 174.990 -0.154 0.000 1.058 215 C CA -0.013 58.969 59.018 -0.061 0.000 1.368 215 C CB -0.086 27.750 27.740 0.160 0.000 1.884 215 C HN 0.673 nan 8.230 nan 0.000 0.454 216 S N 3.959 119.445 115.700 -0.358 0.000 2.532 216 S HA 0.449 4.919 4.470 -0.000 0.000 0.299 216 S C 0.548 175.004 174.600 -0.241 0.000 1.105 216 S CA -0.608 57.406 58.200 -0.309 0.000 1.018 216 S CB 1.239 64.153 63.200 -0.477 0.000 1.021 216 S HN 0.889 nan 8.310 nan 0.000 0.483 217 L N 5.255 126.394 121.223 -0.139 0.000 2.349 217 L HA 0.070 4.410 4.340 -0.000 0.000 0.220 217 L C 1.523 178.326 176.870 -0.111 0.000 1.130 217 L CA 2.228 57.010 54.840 -0.096 0.000 0.791 217 L CB -0.501 41.524 42.059 -0.057 0.000 0.918 217 L HN 0.768 nan 8.230 nan 0.000 0.444 218 S N -2.295 113.317 115.700 -0.147 0.000 2.526 218 S HA 0.519 4.989 4.470 -0.000 0.000 0.245 218 S C 0.929 175.422 174.600 -0.179 0.000 1.103 218 S CA -0.109 58.014 58.200 -0.128 0.000 1.095 218 S CB 0.129 63.273 63.200 -0.093 0.000 0.826 218 S HN 0.331 nan 8.310 nan 0.000 0.468 219 G N 0.956 109.711 108.800 -0.075 0.000 3.979 219 G HA2 0.407 4.367 3.960 -0.000 0.000 0.287 219 G HA3 0.407 4.367 3.960 -0.000 0.000 0.287 219 G C -0.183 174.736 174.900 0.033 0.000 1.011 219 G CA -0.319 44.772 45.100 -0.015 0.000 0.818 219 G HN 0.473 nan 8.290 nan 0.000 0.470 220 L N 1.185 122.408 121.223 -0.001 0.000 2.317 220 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 220 L C -0.027 176.884 176.870 0.069 0.000 1.024 220 L CA -1.263 53.613 54.840 0.059 0.000 0.810 220 L CB 1.806 43.888 42.059 0.039 0.000 1.240 220 L HN 0.154 nan 8.230 nan 0.000 0.427 221 H N 4.515 123.618 119.070 0.054 0.000 2.803 221 H HA 0.290 4.846 4.556 -0.000 0.000 0.330 221 H C -1.217 174.188 175.328 0.127 0.000 1.057 221 H CA 0.310 56.402 56.048 0.073 0.000 1.458 221 H CB 0.735 30.525 29.762 0.046 0.000 1.470 221 H HN 0.586 nan 8.280 nan 0.000 0.560 222 K N 4.260 124.482 120.400 -0.296 0.000 2.508 222 K HA 0.258 4.578 4.320 -0.000 0.000 0.260 222 K C -1.210 175.393 176.600 0.005 0.000 0.949 222 K CA -0.788 55.521 56.287 0.037 0.000 0.834 222 K CB 1.766 34.371 32.500 0.175 0.000 1.365 222 K HN 0.186 nan 8.250 nan 0.000 0.437 223 F N 0.922 120.894 119.950 0.038 0.000 2.384 223 F HA 0.221 4.748 4.527 -0.000 0.000 0.338 223 F C 0.401 176.206 175.800 0.008 0.000 1.103 223 F CA -0.770 57.248 58.000 0.029 0.000 1.157 223 F CB 1.152 40.180 39.000 0.048 0.000 1.167 223 F HN 0.044 nan 8.300 nan 0.000 0.529 224 V N 4.109 124.033 119.914 0.017 0.000 2.408 224 V HA 0.287 4.407 4.120 -0.000 0.000 0.267 224 V C -0.156 175.938 176.094 -0.001 0.000 1.047 224 V CA -0.517 61.701 62.300 -0.136 0.000 0.937 224 V CB 0.313 31.917 31.823 -0.365 0.000 0.999 224 V HN 0.679 nan 8.190 nan 0.000 0.472 225 K N 2.790 123.199 120.400 0.016 0.000 2.378 225 K HA 0.821 5.141 4.320 -0.000 0.000 0.244 225 K C 0.914 177.516 176.600 0.003 0.000 1.039 225 K CA -0.188 56.116 56.287 0.028 0.000 0.863 225 K CB 1.644 34.176 32.500 0.053 0.000 1.326 225 K HN 0.736 nan 8.250 nan 0.000 0.460 226 G N 1.357 110.160 108.800 0.005 0.000 2.672 226 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.324 226 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.324 226 G C 0.515 175.408 174.900 -0.012 0.000 1.286 226 G CA 1.035 46.135 45.100 -0.001 0.000 1.004 226 G HN 0.740 nan 8.290 nan 0.000 0.548 227 D N -0.149 120.246 120.400 -0.009 0.000 2.137 227 D HA -0.099 4.541 4.640 -0.000 0.000 0.189 227 D C 2.528 178.806 176.300 -0.035 0.000 0.998 227 D CA 1.707 55.698 54.000 -0.015 0.000 0.839 227 D CB -0.554 40.243 40.800 -0.005 0.000 0.962 227 D HN 0.382 nan 8.370 nan 0.000 0.446 228 L N 0.270 121.463 121.223 -0.050 0.000 2.089 228 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 228 L C 2.115 178.906 176.870 -0.130 0.000 1.079 228 L CA 1.361 56.138 54.840 -0.105 0.000 0.758 228 L CB -0.646 41.322 42.059 -0.153 0.000 0.891 228 L HN 0.094 nan 8.230 nan 0.000 0.433 229 L N -0.850 120.313 121.223 -0.100 0.000 1.988 229 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 229 L C 2.558 179.401 176.870 -0.045 0.000 1.071 229 L CA 2.060 56.852 54.840 -0.080 0.000 0.744 229 L CB -0.957 41.077 42.059 -0.043 0.000 0.893 229 L HN 0.402 nan 8.230 nan 0.000 0.433 230 Q N 0.119 119.902 119.800 -0.029 0.000 2.135 230 Q HA -0.290 4.050 4.340 -0.000 0.000 0.204 230 Q C 2.189 178.179 176.000 -0.017 0.000 0.981 230 Q CA 2.204 57.997 55.803 -0.016 0.000 0.856 230 Q CB -0.407 28.323 28.738 -0.014 0.000 0.902 230 Q HN 0.712 nan 8.270 nan 0.000 0.425 231 E N -1.189 118.995 120.200 -0.027 0.000 2.110 231 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 231 E C 1.551 178.149 176.600 -0.004 0.000 0.988 231 E CA 1.140 57.529 56.400 -0.017 0.000 0.804 231 E CB -0.197 29.481 29.700 -0.036 0.000 0.745 231 E HN 0.438 nan 8.360 nan 0.000 0.458 232 A N 0.814 123.612 122.820 -0.037 0.000 1.970 232 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 232 A C 2.120 179.722 177.584 0.030 0.000 1.170 232 A CA 0.592 52.613 52.037 -0.026 0.000 0.645 232 A CB -0.339 18.607 19.000 -0.090 0.000 0.816 232 A HN 0.313 nan 8.150 nan 0.000 0.447 233 I N 0.097 120.674 120.570 0.012 0.000 2.286 233 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 233 I C 1.778 177.827 176.117 -0.115 0.000 1.115 233 I CA 1.317 62.610 61.300 -0.011 0.000 1.392 233 I CB -0.387 37.632 38.000 0.030 0.000 1.065 233 I HN 0.281 nan 8.210 nan 0.000 0.418 234 D N 0.851 121.224 120.400 -0.045 0.000 2.077 234 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 234 D C 1.972 178.241 176.300 -0.051 0.000 0.986 234 D CA 1.279 55.246 54.000 -0.055 0.000 0.829 234 D CB -0.657 40.135 40.800 -0.014 0.000 0.983 234 D HN 0.243 nan 8.370 nan 0.000 0.453 235 F N 1.657 121.533 119.950 -0.124 0.000 2.176 235 F HA -0.313 4.214 4.527 -0.000 0.000 0.301 235 F C 2.048 177.759 175.800 -0.148 0.000 1.071 235 F CA 1.732 59.666 58.000 -0.110 0.000 1.289 235 F CB 0.087 39.036 39.000 -0.084 0.000 1.028 235 F HN -0.058 nan 8.300 nan 0.000 0.494 236 A N -0.408 122.372 122.820 -0.068 0.000 1.850 236 A HA -0.109 4.211 4.320 -0.000 0.000 0.212 236 A C 2.091 179.414 177.584 -0.436 0.000 1.208 236 A CA 1.003 52.867 52.037 -0.287 0.000 0.609 236 A CB -0.861 17.805 19.000 -0.557 0.000 0.860 236 A HN 0.373 nan 8.150 nan 0.000 0.448 237 Q N -0.066 119.415 119.800 -0.532 0.000 2.268 237 Q HA -0.235 4.105 4.340 -0.000 0.000 0.210 237 Q C 1.979 177.862 176.000 -0.195 0.000 0.988 237 Q CA 2.012 57.618 55.803 -0.329 0.000 0.883 237 Q CB -0.285 28.317 28.738 -0.226 0.000 0.911 237 Q HN 0.787 nan 8.270 nan 0.000 0.430 238 K N 0.751 121.022 120.400 -0.216 0.000 2.031 238 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 238 K C 1.141 177.616 176.600 -0.208 0.000 1.049 238 K CA 0.978 57.150 56.287 -0.192 0.000 0.939 238 K CB 0.150 32.521 32.500 -0.215 0.000 0.717 238 K HN 0.114 nan 8.250 nan 0.000 0.438 239 E N 0.335 120.361 120.200 -0.289 0.000 2.445 239 E HA -0.042 4.308 4.350 -0.000 0.000 0.189 239 E C 0.828 177.351 176.600 -0.128 0.000 1.069 239 E CA -0.078 56.176 56.400 -0.244 0.000 0.871 239 E CB 0.272 29.753 29.700 -0.366 0.000 0.991 239 E HN 0.245 nan 8.360 nan 0.000 0.481 240 I N 0.652 121.162 120.570 -0.099 0.000 3.883 240 I HA 0.063 4.233 4.170 -0.000 0.000 0.326 240 I C -0.231 175.884 176.117 -0.005 0.000 1.283 240 I CA 0.199 61.491 61.300 -0.013 0.000 1.161 240 I CB 0.096 38.119 38.000 0.038 0.000 1.012 240 I HN -0.080 nan 8.210 nan 0.000 0.421 241 N N 0.000 118.677 118.700 -0.038 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 241 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667