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 2w2f_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKTFKTLDDF LGTHFIYTYD NGWEYEWYAK NDHTVDYRIH GGMVAGQWVT DATA SEQUENCE DQKADIVMLT EGIYKISWTE PTGTDVALDF MPNEKKLHGT IFFPKWVEEH DATA SEQUENCE PEITVTYQNE HIDLMEQSRE KYATYPKLVV PEFANITYMG DAGQNNEDVI DATA SEQUENCE SEAPYKEMPN DIRNGKYFDQ NYHRL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.706 174.700 0.011 0.000 1.109 2 T CA 0.000 62.120 62.100 0.034 0.000 1.349 2 T CB 0.000 68.903 68.868 0.058 0.000 0.612 3 K N 2.087 122.473 120.400 -0.024 0.000 2.143 3 K HA 0.576 4.900 4.320 0.006 0.000 0.272 3 K C -0.502 176.014 176.600 -0.139 0.000 1.001 3 K CA -0.337 55.866 56.287 -0.140 0.000 0.915 3 K CB 0.887 33.208 32.500 -0.299 0.000 1.047 3 K HN 0.483 nan 8.250 nan 0.000 0.458 4 T N 4.675 119.156 114.554 -0.120 0.000 2.749 4 T HA 0.254 4.608 4.350 0.006 0.000 0.295 4 T C -0.651 174.001 174.700 -0.081 0.000 0.936 4 T CA -0.221 61.876 62.100 -0.005 0.000 1.060 4 T CB -0.182 68.702 68.868 0.028 0.000 0.904 4 T HN 0.311 nan 8.240 nan 0.000 0.500 5 F N 3.000 123.050 119.950 0.167 0.000 2.424 5 F HA 0.372 4.902 4.527 0.006 0.000 0.356 5 F C 1.438 177.370 175.800 0.220 0.000 1.110 5 F CA -0.416 57.734 58.000 0.249 0.000 1.161 5 F CB 1.082 40.326 39.000 0.408 0.000 1.115 5 F HN 0.511 nan 8.300 nan 0.000 0.507 6 K N 0.250 120.848 120.400 0.329 0.000 2.443 6 K HA 0.120 4.443 4.320 0.006 0.000 0.200 6 K C 0.475 177.220 176.600 0.242 0.000 1.278 6 K CA 0.372 56.791 56.287 0.221 0.000 0.925 6 K CB 0.806 33.381 32.500 0.125 0.000 1.225 6 K HN 0.671 nan 8.250 nan 0.000 0.514 7 T N -1.578 113.155 114.554 0.299 0.000 2.942 7 T HA 0.249 4.603 4.350 0.006 0.000 0.289 7 T C 0.833 175.783 174.700 0.416 0.000 1.044 7 T CA -0.822 61.447 62.100 0.281 0.000 1.023 7 T CB 1.686 70.657 68.868 0.171 0.000 1.123 7 T HN -0.088 nan 8.240 nan 0.000 0.512 8 L N 0.920 122.361 121.223 0.364 0.000 2.042 8 L HA -0.005 4.339 4.340 0.006 0.000 0.210 8 L C 2.181 179.179 176.870 0.213 0.000 1.076 8 L CA 2.226 57.264 54.840 0.329 0.000 0.749 8 L CB -1.009 41.203 42.059 0.255 0.000 0.893 8 L HN 0.964 nan 8.230 nan 0.000 0.432 9 D N -0.803 119.694 120.400 0.161 0.000 2.133 9 D HA -0.231 4.413 4.640 0.006 0.000 0.195 9 D C 1.705 178.063 176.300 0.096 0.000 0.997 9 D CA 1.487 55.548 54.000 0.102 0.000 0.840 9 D CB -0.062 40.783 40.800 0.074 0.000 0.947 9 D HN 0.424 nan 8.370 nan 0.000 0.452 10 D N -0.749 119.738 120.400 0.145 0.000 2.116 10 D HA -0.192 4.452 4.640 0.006 0.000 0.193 10 D C 1.818 178.267 176.300 0.248 0.000 0.998 10 D CA 0.744 54.828 54.000 0.139 0.000 0.836 10 D CB -0.580 40.335 40.800 0.191 0.000 0.951 10 D HN 0.302 nan 8.370 nan 0.000 0.449 11 F N 1.407 121.400 119.950 0.071 0.000 2.084 11 F HA 0.025 4.555 4.527 0.007 0.000 0.296 11 F C 0.839 176.614 175.800 -0.042 0.000 1.111 11 F CA 0.463 58.396 58.000 -0.111 0.000 1.224 11 F CB -0.294 38.077 39.000 -1.049 0.000 0.991 11 F HN -0.187 nan 8.300 nan 0.000 0.471 12 L N 0.842 122.013 121.223 -0.086 0.000 2.559 12 L HA 0.138 4.482 4.340 0.006 0.000 0.282 12 L C 1.499 178.254 176.870 -0.191 0.000 1.232 12 L CA 0.733 55.461 54.840 -0.187 0.000 0.885 12 L CB -0.603 41.417 42.059 -0.065 0.000 1.131 12 L HN 0.600 nan 8.230 nan 0.000 0.498 13 G N 1.828 110.475 108.800 -0.254 0.000 2.176 13 G HA2 -0.248 3.716 3.960 0.006 0.000 0.253 13 G HA3 -0.248 3.716 3.960 0.006 0.000 0.253 13 G C 0.309 175.155 174.900 -0.090 0.000 0.979 13 G CA 0.162 45.188 45.100 -0.123 0.000 0.641 13 G HN 0.586 nan 8.290 nan 0.000 0.530 14 T N 0.733 115.172 114.554 -0.192 0.000 2.889 14 T HA 0.515 4.868 4.350 0.006 0.000 0.291 14 T C -0.164 174.459 174.700 -0.129 0.000 0.995 14 T CA -0.027 61.911 62.100 -0.269 0.000 1.092 14 T CB 1.554 70.182 68.868 -0.400 0.000 0.954 14 T HN 0.400 nan 8.240 nan 0.000 0.506 15 H N 2.223 121.110 119.070 -0.304 0.000 2.481 15 H HA 0.513 5.073 4.556 0.007 0.000 0.333 15 H C -1.491 173.846 175.328 0.015 0.000 1.066 15 H CA -0.964 55.113 56.048 0.048 0.000 1.209 15 H CB 0.558 30.349 29.762 0.047 0.000 1.445 15 H HN 0.450 nan 8.280 nan 0.000 0.488 16 F N 4.746 124.934 119.950 0.397 0.000 2.551 16 F HA 0.451 4.982 4.527 0.006 0.000 0.316 16 F C -0.308 175.758 175.800 0.443 0.000 1.089 16 F CA -0.788 57.478 58.000 0.443 0.000 0.915 16 F CB 1.797 41.208 39.000 0.685 0.000 1.186 16 F HN 0.345 nan 8.300 nan 0.000 0.456 17 I N 3.227 124.146 120.570 0.583 0.000 2.465 17 I HA 0.472 4.645 4.170 0.006 0.000 0.291 17 I C -1.226 175.151 176.117 0.432 0.000 1.014 17 I CA -0.995 60.537 61.300 0.386 0.000 1.093 17 I CB 1.783 39.866 38.000 0.138 0.000 1.267 17 I HN 0.610 nan 8.210 nan 0.000 0.431 18 Y N 1.853 122.280 120.300 0.211 0.000 2.615 18 Y HA 0.797 5.350 4.550 0.006 0.000 0.341 18 Y C -0.958 174.960 175.900 0.030 0.000 1.089 18 Y CA -1.083 57.058 58.100 0.068 0.000 1.049 18 Y CB 1.626 40.039 38.460 -0.078 0.000 1.296 18 Y HN 0.299 nan 8.280 nan 0.000 0.470 19 T N 1.812 116.428 114.554 0.104 0.000 2.890 19 T HA 0.351 4.704 4.350 0.006 0.000 0.295 19 T C -1.173 173.570 174.700 0.072 0.000 0.993 19 T CA -0.646 61.506 62.100 0.087 0.000 0.979 19 T CB 0.169 69.103 68.868 0.109 0.000 0.967 19 T HN 0.492 nan 8.240 nan 0.000 0.441 20 Y N 1.565 121.970 120.300 0.176 0.000 2.426 20 Y HA 0.071 4.625 4.550 0.006 0.000 0.344 20 Y C 1.771 177.666 175.900 -0.008 0.000 1.256 20 Y CA -0.296 57.827 58.100 0.038 0.000 1.451 20 Y CB 0.378 38.800 38.460 -0.064 0.000 1.342 20 Y HN 0.598 nan 8.280 nan 0.000 0.600 21 D N 0.049 120.533 120.400 0.140 0.000 2.265 21 D HA -0.196 4.448 4.640 0.006 0.000 0.208 21 D C 1.323 177.609 176.300 -0.022 0.000 0.977 21 D CA 1.539 55.567 54.000 0.046 0.000 0.871 21 D CB -0.363 40.456 40.800 0.032 0.000 0.925 21 D HN 0.734 nan 8.370 nan 0.000 0.485 22 N N -0.928 117.697 118.700 -0.124 0.000 2.461 22 N HA 0.005 4.749 4.740 0.006 0.000 0.188 22 N C 1.245 176.720 175.510 -0.059 0.000 1.134 22 N CA 0.610 53.513 53.050 -0.245 0.000 0.878 22 N CB 0.374 38.452 38.487 -0.682 0.000 0.972 22 N HN 0.100 nan 8.380 nan 0.000 0.456 23 G N -0.202 108.656 108.800 0.096 0.000 2.176 23 G HA2 -0.225 3.739 3.960 0.006 0.000 0.253 23 G HA3 -0.225 3.739 3.960 0.006 0.000 0.253 23 G C -0.613 174.534 174.900 0.412 0.000 0.979 23 G CA -0.277 44.955 45.100 0.220 0.000 0.641 23 G HN 0.286 nan 8.290 nan 0.000 0.530 24 W N 1.709 123.147 121.300 0.230 0.000 2.356 24 W HA 0.619 5.282 4.660 0.006 0.000 0.311 24 W C 0.569 177.291 176.519 0.338 0.000 1.328 24 W CA -1.395 56.137 57.345 0.311 0.000 1.251 24 W CB 0.408 30.159 29.460 0.485 0.000 1.280 24 W HN 0.301 nan 8.180 nan 0.000 0.524 25 E N 2.925 123.364 120.200 0.398 0.000 2.134 25 E HA 0.283 4.636 4.350 0.006 0.000 0.278 25 E C -1.434 175.278 176.600 0.187 0.000 0.959 25 E CA -0.466 56.070 56.400 0.227 0.000 0.783 25 E CB 0.658 30.421 29.700 0.106 0.000 1.095 25 E HN 0.304 nan 8.360 nan 0.000 0.399 26 Y N 1.901 122.069 120.300 -0.219 0.000 2.509 26 Y HA 0.354 4.907 4.550 0.006 0.000 0.341 26 Y C -0.022 175.753 175.900 -0.209 0.000 1.038 26 Y CA -0.871 57.075 58.100 -0.256 0.000 1.089 26 Y CB 1.966 40.112 38.460 -0.524 0.000 1.241 26 Y HN 0.523 nan 8.280 nan 0.000 0.468 27 E N 1.432 121.831 120.200 0.332 0.000 2.266 27 E HA 0.442 4.795 4.350 0.006 0.000 0.268 27 E C -2.087 174.991 176.600 0.797 0.000 0.879 27 E CA -0.717 55.992 56.400 0.515 0.000 0.762 27 E CB 1.840 31.851 29.700 0.517 0.000 1.199 27 E HN 0.651 nan 8.360 nan 0.000 0.422 28 W N 4.672 126.393 121.300 0.702 0.000 3.479 28 W HA 0.406 5.071 4.660 0.008 0.000 0.304 28 W C -2.331 174.639 176.519 0.751 0.000 1.243 28 W CA -0.589 57.198 57.345 0.736 0.000 1.202 28 W CB 1.322 31.297 29.460 0.859 0.000 1.346 28 W HN 0.488 nan 8.180 nan 0.000 0.539 29 Y N 4.695 124.837 120.300 -0.264 0.000 2.354 29 Y HA 0.677 5.230 4.550 0.004 0.000 0.330 29 Y C -0.652 174.660 175.900 -0.981 0.000 1.011 29 Y CA -1.460 56.430 58.100 -0.350 0.000 1.099 29 Y CB 1.543 39.911 38.460 -0.154 0.000 1.179 29 Y HN 0.620 nan 8.280 nan 0.000 0.442 30 A N 6.830 128.945 122.820 -1.175 0.000 2.915 30 A HA 0.228 4.552 4.320 0.006 0.000 0.292 30 A C 1.328 178.231 177.584 -1.135 0.000 1.632 30 A CA -0.141 51.230 52.037 -1.111 0.000 1.337 30 A CB -0.416 18.143 19.000 -0.735 0.000 1.111 30 A HN 0.963 nan 8.150 nan 0.000 0.569 31 K N 1.380 121.003 120.400 -1.296 0.000 2.057 31 K HA -0.151 4.173 4.320 0.006 0.000 0.207 31 K C 0.649 176.922 176.600 -0.545 0.000 1.049 31 K CA 1.902 57.513 56.287 -1.126 0.000 0.931 31 K CB -0.036 32.025 32.500 -0.733 0.000 0.714 31 K HN 0.950 nan 8.250 nan 0.000 0.440 32 N N -1.982 116.448 118.700 -0.450 0.000 3.378 32 N HA -0.020 4.724 4.740 0.006 0.000 0.294 32 N C -0.738 174.638 175.510 -0.224 0.000 1.544 32 N CA -0.224 52.653 53.050 -0.289 0.000 0.872 32 N CB 0.218 38.540 38.487 -0.274 0.000 1.670 32 N HN -0.101 nan 8.380 nan 0.000 0.551 33 D N -1.803 118.553 120.400 -0.074 0.000 2.378 33 D HA -0.131 4.513 4.640 0.006 0.000 0.227 33 D C 0.438 176.817 176.300 0.132 0.000 1.012 33 D CA 1.223 55.262 54.000 0.065 0.000 0.905 33 D CB -0.554 40.326 40.800 0.132 0.000 0.895 33 D HN 0.747 nan 8.370 nan 0.000 0.532 34 H N -2.933 116.140 119.070 0.005 0.000 3.297 34 H HA 0.311 4.869 4.556 0.004 0.000 0.254 34 H C -0.834 174.491 175.328 -0.006 0.000 1.192 34 H CA -0.444 55.621 56.048 0.027 0.000 1.058 34 H CB -0.178 29.602 29.762 0.030 0.000 1.777 34 H HN -0.123 nan 8.280 nan 0.000 0.696 35 T N 2.158 116.515 114.554 -0.329 0.000 2.952 35 T HA 0.487 4.841 4.350 0.006 0.000 0.305 35 T C -0.408 174.062 174.700 -0.384 0.000 1.064 35 T CA -0.520 61.381 62.100 -0.332 0.000 1.008 35 T CB 2.619 71.227 68.868 -0.434 0.000 1.078 35 T HN 0.328 nan 8.240 nan 0.000 0.459 36 V N -0.475 119.211 119.914 -0.379 0.000 2.876 36 V HA 0.883 5.007 4.120 0.006 0.000 0.312 36 V C -1.562 174.296 176.094 -0.394 0.000 1.085 36 V CA -0.946 61.017 62.300 -0.561 0.000 0.945 36 V CB 2.381 33.799 31.823 -0.676 0.000 1.017 36 V HN 0.726 nan 8.190 nan 0.000 0.428 37 D N 2.641 122.831 120.400 -0.350 0.000 2.342 37 D HA 0.719 5.363 4.640 0.006 0.000 0.243 37 D C -0.989 175.351 176.300 0.067 0.000 1.019 37 D CA 0.255 54.211 54.000 -0.074 0.000 0.864 37 D CB 2.016 42.885 40.800 0.114 0.000 1.315 37 D HN 0.927 nan 8.370 nan 0.000 0.468 38 Y N -1.413 118.975 120.300 0.146 0.000 2.638 38 Y HA 0.719 5.272 4.550 0.006 0.000 0.335 38 Y C -1.321 174.778 175.900 0.331 0.000 1.155 38 Y CA -1.298 56.991 58.100 0.315 0.000 1.046 38 Y CB 1.799 40.548 38.460 0.482 0.000 1.303 38 Y HN 0.293 nan 8.280 nan 0.000 0.460 39 R N 2.772 123.562 120.500 0.484 0.000 2.515 39 R HA 0.632 4.975 4.340 0.006 0.000 0.278 39 R C -2.296 173.976 176.300 -0.046 0.000 1.107 39 R CA -0.543 55.660 56.100 0.171 0.000 0.945 39 R CB 1.559 31.856 30.300 -0.005 0.000 1.219 39 R HN 0.889 nan 8.270 nan 0.000 0.434 40 I N 4.653 125.118 120.570 -0.175 0.000 2.339 40 I HA 0.270 4.444 4.170 0.006 0.000 0.290 40 I C 0.622 176.449 176.117 -0.483 0.000 0.994 40 I CA -0.766 60.286 61.300 -0.413 0.000 1.191 40 I CB 1.647 39.424 38.000 -0.372 0.000 1.343 40 I HN 0.710 nan 8.210 nan 0.000 0.458 41 H N 4.278 123.209 119.070 -0.232 0.000 2.639 41 H HA 0.318 4.878 4.556 0.006 0.000 0.267 41 H C 0.809 176.050 175.328 -0.144 0.000 0.958 41 H CA 0.166 56.118 56.048 -0.160 0.000 1.221 41 H CB 1.529 31.208 29.762 -0.138 0.000 1.446 41 H HN 0.720 nan 8.280 nan 0.000 0.512 42 G N -1.067 107.685 108.800 -0.079 0.000 2.690 42 G HA2 0.491 4.455 3.960 0.006 0.000 0.291 42 G HA3 0.491 4.455 3.960 0.006 0.000 0.291 42 G C -0.215 174.484 174.900 -0.335 0.000 1.403 42 G CA -0.101 44.940 45.100 -0.098 0.000 0.864 42 G HN 0.463 nan 8.290 nan 0.000 0.480 43 G N -0.479 108.006 108.800 -0.525 0.000 2.512 43 G HA2 -0.076 3.888 3.960 0.006 0.000 0.210 43 G HA3 -0.076 3.888 3.960 0.006 0.000 0.210 43 G C 1.122 175.433 174.900 -0.981 0.000 1.295 43 G CA 0.576 44.845 45.100 -1.384 0.000 0.934 43 G HN 1.266 nan 8.290 nan 0.000 0.554 44 M N -0.076 118.731 119.600 -1.321 0.000 2.159 44 M HA -0.014 4.470 4.480 0.006 0.000 0.263 44 M C 2.122 178.123 176.300 -0.498 0.000 1.063 44 M CA 2.951 57.812 55.300 -0.732 0.000 1.110 44 M CB -0.205 31.937 32.600 -0.762 0.000 1.374 44 M HN 1.176 nan 8.290 nan 0.000 0.411 45 V N -2.362 117.272 119.914 -0.466 0.000 3.085 45 V HA 0.513 4.636 4.120 0.006 0.000 0.345 45 V C 0.541 176.530 176.094 -0.175 0.000 1.397 45 V CA -0.410 61.757 62.300 -0.222 0.000 1.165 45 V CB -1.463 30.325 31.823 -0.058 0.000 1.153 45 V HN 0.279 nan 8.190 nan 0.000 0.495 46 A N 0.980 123.646 122.820 -0.257 0.000 2.580 46 A HA 0.468 4.792 4.320 0.006 0.000 0.244 46 A C 1.645 179.166 177.584 -0.105 0.000 1.045 46 A CA 1.268 53.183 52.037 -0.203 0.000 0.761 46 A CB -0.680 18.205 19.000 -0.192 0.000 0.962 46 A HN 2.007 nan 8.150 nan 0.000 0.512 47 G N 0.758 109.513 108.800 -0.076 0.000 2.391 47 G HA2 -0.201 3.763 3.960 0.006 0.000 0.204 47 G HA3 -0.201 3.763 3.960 0.006 0.000 0.204 47 G C 0.485 175.470 174.900 0.141 0.000 1.012 47 G CA 0.250 45.359 45.100 0.016 0.000 0.651 47 G HN 1.107 nan 8.290 nan 0.000 0.494 48 Q N 1.019 120.891 119.800 0.121 0.000 2.330 48 Q HA 0.402 4.746 4.340 0.006 0.000 0.279 48 Q C -0.012 176.171 176.000 0.304 0.000 1.024 48 Q CA 0.021 55.948 55.803 0.206 0.000 0.900 48 Q CB 0.203 29.067 28.738 0.210 0.000 1.221 48 Q HN 0.679 nan 8.270 nan 0.000 0.396 49 W N 2.253 123.563 121.300 0.016 0.000 3.167 49 W HA 0.664 5.326 4.660 0.004 0.000 0.324 49 W C -2.390 174.077 176.519 -0.086 0.000 1.230 49 W CA -0.945 56.340 57.345 -0.100 0.000 1.184 49 W CB 0.449 29.849 29.460 -0.100 0.000 1.414 49 W HN 0.322 nan 8.180 nan 0.000 0.551 50 V N 2.113 121.873 119.914 -0.257 0.000 2.851 50 V HA 0.546 4.669 4.120 0.006 0.000 0.307 50 V C -0.094 175.928 176.094 -0.120 0.000 1.129 50 V CA -0.563 61.546 62.300 -0.319 0.000 0.932 50 V CB 2.050 33.535 31.823 -0.563 0.000 1.024 50 V HN 0.712 nan 8.190 nan 0.000 0.426 51 T N -0.896 113.669 114.554 0.018 0.000 2.932 51 T HA 0.636 4.989 4.350 0.006 0.000 0.289 51 T C -0.265 174.419 174.700 -0.028 0.000 1.039 51 T CA -0.433 61.699 62.100 0.054 0.000 1.024 51 T CB 1.671 70.652 68.868 0.188 0.000 1.090 51 T HN 0.659 nan 8.240 nan 0.000 0.496 52 D N -0.322 120.050 120.400 -0.046 0.000 2.837 52 D HA -0.142 4.502 4.640 0.006 0.000 0.230 52 D C 0.045 176.303 176.300 -0.070 0.000 1.152 52 D CA 1.060 55.022 54.000 -0.064 0.000 0.736 52 D CB -0.920 39.861 40.800 -0.032 0.000 1.084 52 D HN 0.820 nan 8.370 nan 0.000 0.429 53 Q N 1.093 120.828 119.800 -0.108 0.000 2.281 53 Q HA 0.095 4.438 4.340 0.006 0.000 0.267 53 Q C -0.201 175.749 176.000 -0.082 0.000 1.053 53 Q CA 0.007 55.751 55.803 -0.099 0.000 0.905 53 Q CB 0.635 29.258 28.738 -0.192 0.000 1.195 53 Q HN -0.117 nan 8.270 nan 0.000 0.398 54 K N 2.819 123.234 120.400 0.025 0.000 2.416 54 K HA 0.462 4.785 4.320 0.006 0.000 0.283 54 K C -0.812 175.877 176.600 0.149 0.000 1.037 54 K CA 0.206 56.548 56.287 0.092 0.000 0.995 54 K CB 0.621 33.196 32.500 0.124 0.000 0.938 54 K HN 0.695 nan 8.250 nan 0.000 0.475 55 A N 2.570 125.489 122.820 0.165 0.000 2.572 55 A HA 0.323 4.647 4.320 0.006 0.000 0.295 55 A C -1.292 176.447 177.584 0.259 0.000 1.072 55 A CA -0.866 51.334 52.037 0.271 0.000 0.691 55 A CB 1.359 20.535 19.000 0.293 0.000 1.291 55 A HN 0.619 nan 8.150 nan 0.000 0.404 56 D N 0.546 121.116 120.400 0.282 0.000 2.277 56 D HA 0.577 5.221 4.640 0.006 0.000 0.249 56 D C -0.753 175.707 176.300 0.267 0.000 1.134 56 D CA 0.282 54.421 54.000 0.232 0.000 0.863 56 D CB 0.400 41.312 40.800 0.186 0.000 1.143 56 D HN 0.361 nan 8.370 nan 0.000 0.458 57 I N 4.841 125.555 120.570 0.240 0.000 2.468 57 I HA 0.300 4.474 4.170 0.006 0.000 0.285 57 I C -0.549 175.696 176.117 0.213 0.000 1.039 57 I CA -1.038 60.424 61.300 0.270 0.000 1.074 57 I CB 1.588 39.777 38.000 0.315 0.000 1.228 57 I HN 0.204 nan 8.210 nan 0.000 0.436 58 V N 3.162 123.186 119.914 0.183 0.000 3.001 58 V HA 0.625 4.748 4.120 0.006 0.000 0.314 58 V C -0.472 175.705 176.094 0.139 0.000 1.099 58 V CA -0.969 61.416 62.300 0.142 0.000 0.989 58 V CB 2.161 34.036 31.823 0.087 0.000 1.040 58 V HN 0.800 nan 8.190 nan 0.000 0.434 59 M N 2.979 122.653 119.600 0.123 0.000 2.080 59 M HA 0.437 4.921 4.480 0.006 0.000 0.350 59 M C 0.216 176.461 176.300 -0.092 0.000 1.173 59 M CA -0.434 54.855 55.300 -0.017 0.000 1.052 59 M CB 1.072 33.693 32.600 0.036 0.000 1.577 59 M HN 0.858 nan 8.290 nan 0.000 0.455 60 L N 2.512 123.636 121.223 -0.164 0.000 2.017 60 L HA -0.016 4.327 4.340 0.006 0.000 0.208 60 L C 1.205 178.005 176.870 -0.117 0.000 1.073 60 L CA 1.058 55.826 54.840 -0.120 0.000 0.745 60 L CB -0.424 41.556 42.059 -0.132 0.000 0.894 60 L HN 0.748 nan 8.230 nan 0.000 0.432 61 T N -2.078 112.372 114.554 -0.175 0.000 2.802 61 T HA 0.084 4.438 4.350 0.006 0.000 0.311 61 T C -1.387 173.202 174.700 -0.185 0.000 1.405 61 T CA -0.751 61.269 62.100 -0.134 0.000 1.016 61 T CB 1.499 70.307 68.868 -0.101 0.000 1.352 61 T HN 0.203 nan 8.240 nan 0.000 0.498 62 E N 0.802 120.937 120.200 -0.109 0.000 3.025 62 E HA 0.173 4.527 4.350 0.006 0.000 0.248 62 E C 1.212 177.731 176.600 -0.135 0.000 0.938 62 E CA 1.602 57.954 56.400 -0.081 0.000 0.958 62 E CB -0.683 29.006 29.700 -0.018 0.000 0.898 62 E HN 1.096 nan 8.360 nan 0.000 0.537 63 G N 4.276 112.960 108.800 -0.194 0.000 2.184 63 G HA2 -0.222 3.742 3.960 0.006 0.000 0.264 63 G HA3 -0.222 3.742 3.960 0.006 0.000 0.264 63 G C 0.090 174.639 174.900 -0.585 0.000 0.975 63 G CA 0.269 45.262 45.100 -0.179 0.000 0.642 63 G HN 0.508 nan 8.290 nan 0.000 0.536 64 I N 0.343 120.394 120.570 -0.864 0.000 2.406 64 I HA 0.546 4.720 4.170 0.006 0.000 0.290 64 I C -0.568 174.990 176.117 -0.931 0.000 0.999 64 I CA -1.492 59.393 61.300 -0.692 0.000 1.124 64 I CB 1.143 38.946 38.000 -0.328 0.000 1.289 64 I HN 0.064 nan 8.210 nan 0.000 0.441 65 Y N 4.195 124.296 120.300 -0.331 0.000 2.391 65 Y HA 0.469 5.024 4.550 0.007 0.000 0.341 65 Y C 0.188 175.942 175.900 -0.244 0.000 0.965 65 Y CA -0.810 57.023 58.100 -0.444 0.000 1.067 65 Y CB 2.249 39.978 38.460 -1.220 0.000 1.199 65 Y HN 0.414 nan 8.280 nan 0.000 0.450 66 K N 4.008 124.411 120.400 0.006 0.000 2.307 66 K HA 0.682 5.005 4.320 0.006 0.000 0.263 66 K C -1.758 174.933 176.600 0.150 0.000 0.973 66 K CA -0.567 55.746 56.287 0.043 0.000 0.846 66 K CB 0.756 33.259 32.500 0.004 0.000 1.100 66 K HN 0.684 nan 8.250 nan 0.000 0.438 67 I N 2.309 123.005 120.570 0.210 0.000 2.433 67 I HA 0.249 4.423 4.170 0.006 0.000 0.292 67 I C -0.645 175.672 176.117 0.332 0.000 1.001 67 I CA -0.303 61.227 61.300 0.382 0.000 1.119 67 I CB 2.198 40.585 38.000 0.646 0.000 1.289 67 I HN 0.405 nan 8.210 nan 0.000 0.438 68 S N 5.303 121.219 115.700 0.360 0.000 2.561 68 S HA 0.743 5.217 4.470 0.006 0.000 0.303 68 S C -1.387 173.467 174.600 0.424 0.000 1.110 68 S CA -0.682 57.660 58.200 0.238 0.000 1.034 68 S CB 0.994 64.276 63.200 0.137 0.000 1.010 68 S HN 0.653 nan 8.310 nan 0.000 0.482 69 W N 0.829 122.212 121.300 0.140 0.000 3.025 69 W HA 0.772 5.437 4.660 0.008 0.000 0.343 69 W C -1.274 175.316 176.519 0.118 0.000 1.246 69 W CA -0.767 56.664 57.345 0.144 0.000 1.178 69 W CB 0.846 30.424 29.460 0.197 0.000 1.463 69 W HN 0.462 nan 8.180 nan 0.000 0.578 70 T N 1.348 116.124 114.554 0.371 0.000 2.876 70 T HA 0.439 4.792 4.350 0.006 0.000 0.289 70 T C -0.869 174.069 174.700 0.397 0.000 1.014 70 T CA -0.401 61.849 62.100 0.249 0.000 0.986 70 T CB 1.183 70.134 68.868 0.139 0.000 1.021 70 T HN 0.579 nan 8.240 nan 0.000 0.458 71 E N 3.606 124.016 120.200 0.349 0.000 2.254 71 E HA 0.287 4.641 4.350 0.006 0.000 0.261 71 E C -1.645 175.119 176.600 0.272 0.000 1.051 71 E CA -2.180 54.453 56.400 0.387 0.000 0.902 71 E CB 1.027 30.985 29.700 0.430 0.000 1.168 71 E HN 0.350 nan 8.360 nan 0.000 0.423 72 P HA -0.191 nan 4.420 nan 0.000 0.217 72 P C 1.220 178.678 177.300 0.263 0.000 1.148 72 P CA 1.608 64.831 63.100 0.205 0.000 0.828 72 P CB -0.030 31.767 31.700 0.163 0.000 0.783 73 T N -5.434 109.313 114.554 0.323 0.000 3.072 73 T HA 0.173 4.527 4.350 0.006 0.000 0.266 73 T C 1.633 176.597 174.700 0.439 0.000 1.127 73 T CA 0.862 63.246 62.100 0.474 0.000 1.107 73 T CB -0.844 68.194 68.868 0.284 0.000 0.910 73 T HN 0.258 nan 8.240 nan 0.000 0.513 74 G N 0.617 109.586 108.800 0.281 0.000 2.176 74 G HA2 -0.228 3.736 3.960 0.006 0.000 0.232 74 G HA3 -0.228 3.736 3.960 0.006 0.000 0.232 74 G C 0.209 175.186 174.900 0.129 0.000 0.986 74 G CA -0.016 45.209 45.100 0.208 0.000 0.643 74 G HN 0.680 nan 8.290 nan 0.000 0.522 75 T N 2.321 116.946 114.554 0.118 0.000 2.902 75 T HA 0.431 4.785 4.350 0.006 0.000 0.301 75 T C -0.202 174.486 174.700 -0.020 0.000 1.012 75 T CA 0.451 62.563 62.100 0.020 0.000 1.151 75 T CB 1.034 69.906 68.868 0.007 0.000 0.946 75 T HN 0.249 nan 8.240 nan 0.000 0.542 76 D N 2.114 122.476 120.400 -0.065 0.000 2.192 76 D HA 0.539 5.182 4.640 0.006 0.000 0.246 76 D C -0.588 175.599 176.300 -0.188 0.000 1.042 76 D CA -0.307 53.633 54.000 -0.101 0.000 0.847 76 D CB 1.853 42.594 40.800 -0.099 0.000 1.186 76 D HN 0.186 nan 8.370 nan 0.000 0.461 77 V N 0.579 120.215 119.914 -0.464 0.000 2.577 77 V HA 0.732 4.856 4.120 0.006 0.000 0.303 77 V C -0.486 175.272 176.094 -0.559 0.000 1.042 77 V CA -0.945 60.920 62.300 -0.725 0.000 0.872 77 V CB 1.786 32.710 31.823 -1.498 0.000 0.998 77 V HN 0.695 nan 8.190 nan 0.000 0.423 78 A N 6.102 128.718 122.820 -0.340 0.000 2.363 78 A HA 0.853 5.177 4.320 0.006 0.000 0.296 78 A C -0.991 176.461 177.584 -0.220 0.000 1.237 78 A CA -0.371 51.551 52.037 -0.191 0.000 0.773 78 A CB 0.642 19.612 19.000 -0.050 0.000 1.153 78 A HN 0.777 nan 8.150 nan 0.000 0.473 79 L N 1.774 122.886 121.223 -0.184 0.000 2.317 79 L HA 0.516 4.860 4.340 0.006 0.000 0.281 79 L C -1.093 175.663 176.870 -0.190 0.000 1.024 79 L CA -0.764 53.924 54.840 -0.252 0.000 0.810 79 L CB 2.108 43.998 42.059 -0.282 0.000 1.240 79 L HN 0.629 nan 8.230 nan 0.000 0.427 80 D N 2.685 122.902 120.400 -0.304 0.000 2.454 80 D HA 0.364 5.007 4.640 0.006 0.000 0.247 80 D C -0.875 175.219 176.300 -0.343 0.000 1.129 80 D CA -0.130 53.734 54.000 -0.227 0.000 0.877 80 D CB 0.966 41.655 40.800 -0.184 0.000 1.082 80 D HN 0.077 nan 8.370 nan 0.000 0.537 81 F N 1.752 121.499 119.950 -0.339 0.000 2.438 81 F HA 0.340 4.872 4.527 0.008 0.000 0.356 81 F C 0.864 176.521 175.800 -0.239 0.000 1.099 81 F CA -0.286 57.498 58.000 -0.359 0.000 1.185 81 F CB 0.858 39.602 39.000 -0.428 0.000 1.115 81 F HN 0.151 nan 8.300 nan 0.000 0.526 82 M N 6.749 126.321 119.600 -0.048 0.000 2.634 82 M HA 0.190 4.673 4.480 0.006 0.000 0.211 82 M C -1.828 174.495 176.300 0.038 0.000 1.019 82 M CA -1.452 53.838 55.300 -0.017 0.000 0.834 82 M CB 1.030 33.615 32.600 -0.025 0.000 1.376 82 M HN 0.244 nan 8.290 nan 0.000 0.465 83 P HA -0.096 nan 4.420 nan 0.000 0.221 83 P C 0.560 177.971 177.300 0.186 0.000 1.150 83 P CA 1.373 64.505 63.100 0.053 0.000 0.800 83 P CB 0.089 31.527 31.700 -0.437 0.000 0.787 84 N N 0.497 119.332 118.700 0.224 0.000 2.364 84 N HA -0.118 4.626 4.740 0.006 0.000 0.183 84 N C 1.219 176.817 175.510 0.147 0.000 1.022 84 N CA 1.009 54.204 53.050 0.241 0.000 0.883 84 N CB -0.324 38.289 38.487 0.210 0.000 0.965 84 N HN 0.439 nan 8.380 nan 0.000 0.438 85 E N 0.221 120.484 120.200 0.105 0.000 2.501 85 E HA 0.148 4.501 4.350 0.006 0.000 0.200 85 E C -0.423 176.219 176.600 0.070 0.000 1.016 85 E CA -0.165 56.276 56.400 0.069 0.000 0.921 85 E CB 0.297 30.019 29.700 0.037 0.000 1.034 85 E HN 0.121 nan 8.360 nan 0.000 0.468 86 K N 1.438 121.901 120.400 0.104 0.000 3.035 86 K HA -0.251 4.072 4.320 0.006 0.000 0.262 86 K C -0.520 176.121 176.600 0.069 0.000 1.024 86 K CA 0.997 57.352 56.287 0.114 0.000 0.748 86 K CB -1.502 31.064 32.500 0.111 0.000 1.247 86 K HN 0.268 nan 8.250 nan 0.000 0.482 87 K N -0.495 119.921 120.400 0.027 0.000 2.512 87 K HA 0.730 5.054 4.320 0.006 0.000 0.263 87 K C -1.253 175.260 176.600 -0.144 0.000 0.966 87 K CA -1.285 54.988 56.287 -0.024 0.000 0.851 87 K CB 2.127 34.642 32.500 0.026 0.000 1.395 87 K HN 0.055 nan 8.250 nan 0.000 0.440 88 L N 0.639 121.716 121.223 -0.242 0.000 2.350 88 L HA 0.526 4.870 4.340 0.006 0.000 0.260 88 L C -1.551 175.161 176.870 -0.264 0.000 1.015 88 L CA -0.683 53.855 54.840 -0.503 0.000 0.821 88 L CB 2.303 43.717 42.059 -1.075 0.000 1.370 88 L HN 0.896 nan 8.230 nan 0.000 0.416 89 H N 1.854 120.651 119.070 -0.454 0.000 2.547 89 H HA 0.621 5.181 4.556 0.006 0.000 0.342 89 H C -1.190 173.871 175.328 -0.444 0.000 1.048 89 H CA -0.232 55.499 56.048 -0.529 0.000 1.204 89 H CB 1.943 31.233 29.762 -0.786 0.000 1.493 89 H HN 0.829 nan 8.280 nan 0.000 0.511 90 G N 2.606 111.061 108.800 -0.575 0.000 2.566 90 G HA2 0.405 4.368 3.960 0.006 0.000 0.311 90 G HA3 0.405 4.368 3.960 0.006 0.000 0.311 90 G C -1.056 173.507 174.900 -0.562 0.000 1.322 90 G CA -0.497 44.365 45.100 -0.396 0.000 0.969 90 G HN 0.523 nan 8.290 nan 0.000 0.490 91 T N 2.146 116.434 114.554 -0.444 0.000 2.786 91 T HA 0.488 4.842 4.350 0.006 0.000 0.283 91 T C -0.079 174.237 174.700 -0.639 0.000 0.992 91 T CA -0.073 61.688 62.100 -0.565 0.000 0.954 91 T CB 0.890 69.460 68.868 -0.498 0.000 0.934 91 T HN 0.352 nan 8.240 nan 0.000 0.440 92 I N 3.429 123.553 120.570 -0.744 0.000 2.362 92 I HA 0.415 4.588 4.170 0.006 0.000 0.289 92 I C -0.857 174.763 176.117 -0.828 0.000 0.994 92 I CA -0.811 60.028 61.300 -0.767 0.000 1.158 92 I CB 1.126 38.617 38.000 -0.849 0.000 1.315 92 I HN 0.543 nan 8.210 nan 0.000 0.451 93 F N 6.258 125.913 119.950 -0.491 0.000 2.303 93 F HA 0.410 4.940 4.527 0.006 0.000 0.368 93 F C -0.221 175.397 175.800 -0.303 0.000 1.105 93 F CA -0.488 57.335 58.000 -0.295 0.000 1.153 93 F CB 0.172 39.066 39.000 -0.177 0.000 1.362 93 F HN 0.213 nan 8.300 nan 0.000 0.511 94 F N 4.106 124.078 119.950 0.036 0.000 2.420 94 F HA 0.404 4.935 4.527 0.006 0.000 0.352 94 F C -1.955 173.804 175.800 -0.068 0.000 1.108 94 F CA -2.909 55.066 58.000 -0.042 0.000 1.162 94 F CB 0.338 39.293 39.000 -0.075 0.000 1.118 94 F HN 0.249 nan 8.300 nan 0.000 0.510 95 P HA -0.043 nan 4.420 nan 0.000 0.268 95 P C 0.618 177.870 177.300 -0.080 0.000 1.208 95 P CA -0.123 62.951 63.100 -0.043 0.000 0.777 95 P CB 0.770 32.437 31.700 -0.055 0.000 0.875 96 K N 4.040 124.442 120.400 0.003 0.000 2.044 96 K HA -0.174 4.150 4.320 0.006 0.000 0.210 96 K C 1.677 178.271 176.600 -0.009 0.000 1.049 96 K CA 2.030 58.331 56.287 0.023 0.000 0.927 96 K CB -1.140 31.411 32.500 0.086 0.000 0.713 96 K HN 0.676 nan 8.250 nan 0.000 0.443 97 W N 0.073 121.368 121.300 -0.008 0.000 2.392 97 W HA -0.088 4.576 4.660 0.006 0.000 0.279 97 W C 1.260 177.739 176.519 -0.068 0.000 1.225 97 W CA 0.809 58.134 57.345 -0.034 0.000 1.233 97 W CB -0.805 28.725 29.460 0.115 0.000 1.122 97 W HN -0.097 nan 8.180 nan 0.000 0.561 98 V N 1.557 120.969 119.914 -0.837 0.000 2.453 98 V HA -0.273 3.851 4.120 0.006 0.000 0.247 98 V C 2.612 178.442 176.094 -0.440 0.000 1.048 98 V CA 2.442 64.264 62.300 -0.797 0.000 1.049 98 V CB -0.899 30.486 31.823 -0.730 0.000 0.672 98 V HN 0.194 nan 8.190 nan 0.000 0.457 99 E N 0.067 120.055 120.200 -0.354 0.000 2.072 99 E HA -0.271 4.083 4.350 0.006 0.000 0.191 99 E C 2.188 178.623 176.600 -0.275 0.000 0.985 99 E CA 1.381 57.602 56.400 -0.299 0.000 0.801 99 E CB 0.077 29.658 29.700 -0.198 0.000 0.750 99 E HN 0.560 nan 8.360 nan 0.000 0.452 100 E N -0.004 119.999 120.200 -0.328 0.000 2.046 100 E HA -0.099 4.254 4.350 0.006 0.000 0.190 100 E C 0.101 176.348 176.600 -0.589 0.000 0.982 100 E CA 1.294 57.384 56.400 -0.516 0.000 0.800 100 E CB 0.085 29.342 29.700 -0.738 0.000 0.756 100 E HN 0.387 nan 8.360 nan 0.000 0.449 101 H N -0.780 118.229 119.070 -0.102 0.000 2.429 101 H HA 0.218 4.777 4.556 0.006 0.000 0.237 101 H C -1.894 173.393 175.328 -0.069 0.000 1.378 101 H CA -1.454 54.547 56.048 -0.079 0.000 1.170 101 H CB 0.966 30.667 29.762 -0.101 0.000 1.671 101 H HN 0.170 nan 8.280 nan 0.000 0.541 102 P HA -0.247 nan 4.420 nan 0.000 0.218 102 P C 1.572 178.855 177.300 -0.029 0.000 1.149 102 P CA 1.220 64.253 63.100 -0.112 0.000 0.817 102 P CB 0.538 32.126 31.700 -0.186 0.000 0.785 103 E N 1.321 121.523 120.200 0.003 0.000 2.147 103 E HA -0.211 4.143 4.350 0.006 0.000 0.199 103 E C 2.004 178.634 176.600 0.049 0.000 1.005 103 E CA 1.372 57.783 56.400 0.019 0.000 0.810 103 E CB -1.459 28.254 29.700 0.022 0.000 0.736 103 E HN 0.311 nan 8.360 nan 0.000 0.460 104 I N 1.982 122.615 120.570 0.104 0.000 2.264 104 I HA -0.230 3.944 4.170 0.006 0.000 0.248 104 I C 2.772 178.974 176.117 0.141 0.000 1.111 104 I CA 1.994 63.383 61.300 0.148 0.000 1.382 104 I CB -0.782 37.399 38.000 0.301 0.000 1.060 104 I HN 0.287 nan 8.210 nan 0.000 0.418 105 T N -1.778 112.858 114.554 0.137 0.000 3.100 105 T HA 0.131 4.484 4.350 0.006 0.000 0.253 105 T C 0.816 175.569 174.700 0.087 0.000 1.118 105 T CA -0.055 62.123 62.100 0.130 0.000 1.058 105 T CB -0.400 68.523 68.868 0.091 0.000 0.953 105 T HN 0.032 nan 8.240 nan 0.000 0.515 106 V N 2.587 122.534 119.914 0.055 0.000 2.302 106 V HA 0.456 4.580 4.120 0.006 0.000 0.244 106 V C 0.466 176.599 176.094 0.065 0.000 1.160 106 V CA 0.245 62.579 62.300 0.056 0.000 1.127 106 V CB -1.025 30.813 31.823 0.025 0.000 1.253 106 V HN 0.690 nan 8.190 nan 0.000 0.496 107 T N 2.701 117.314 114.554 0.097 0.000 2.700 107 T HA 0.269 4.623 4.350 0.006 0.000 0.307 107 T C -1.520 173.228 174.700 0.081 0.000 1.580 107 T CA -0.509 61.651 62.100 0.100 0.000 0.992 107 T CB 1.032 69.859 68.868 -0.067 0.000 1.577 107 T HN 0.262 nan 8.240 nan 0.000 0.496 108 Y N 3.416 123.618 120.300 -0.164 0.000 2.644 108 Y HA 0.244 4.797 4.550 0.005 0.000 0.354 108 Y C 1.806 177.523 175.900 -0.305 0.000 1.166 108 Y CA -0.643 57.018 58.100 -0.731 0.000 1.591 108 Y CB -0.075 37.932 38.460 -0.755 0.000 1.346 108 Y HN 0.552 nan 8.280 nan 0.000 0.497 109 Q N 3.090 122.737 119.800 -0.254 0.000 2.135 109 Q HA -0.253 4.090 4.340 0.006 0.000 0.204 109 Q C 1.315 177.121 176.000 -0.323 0.000 0.981 109 Q CA 1.820 57.531 55.803 -0.153 0.000 0.856 109 Q CB -0.082 28.627 28.738 -0.048 0.000 0.902 109 Q HN 0.697 nan 8.270 nan 0.000 0.425 110 N N 1.210 119.502 118.700 -0.681 0.000 2.192 110 N HA -0.165 4.579 4.740 0.006 0.000 0.188 110 N C 1.011 176.141 175.510 -0.634 0.000 1.013 110 N CA 1.187 53.820 53.050 -0.695 0.000 0.863 110 N CB -0.089 37.820 38.487 -0.963 0.000 0.990 110 N HN 0.410 nan 8.380 nan 0.000 0.430 111 E N -0.846 118.883 120.200 -0.785 0.000 2.479 111 E HA 0.046 4.400 4.350 0.006 0.000 0.193 111 E C -0.125 175.926 176.600 -0.916 0.000 1.049 111 E CA 0.250 56.205 56.400 -0.743 0.000 0.870 111 E CB 0.275 29.548 29.700 -0.712 0.000 0.944 111 E HN 0.556 nan 8.360 nan 0.000 0.492 112 H N -0.317 118.648 119.070 -0.175 0.000 2.907 112 H HA 0.139 4.699 4.556 0.007 0.000 0.233 112 H C 1.140 176.435 175.328 -0.055 0.000 1.285 112 H CA -0.266 55.732 56.048 -0.083 0.000 0.981 112 H CB 0.611 30.345 29.762 -0.046 0.000 2.255 112 H HN 0.075 nan 8.280 nan 0.000 0.601 113 I N 0.681 121.234 120.570 -0.028 0.000 2.226 113 I HA -0.211 3.963 4.170 0.006 0.000 0.245 113 I C 1.606 177.736 176.117 0.023 0.000 1.100 113 I CA 1.216 62.515 61.300 -0.002 0.000 1.374 113 I CB -0.452 37.524 38.000 -0.039 0.000 1.057 113 I HN 0.140 nan 8.210 nan 0.000 0.413 114 D N 0.747 121.150 120.400 0.006 0.000 2.123 114 D HA -0.192 4.451 4.640 0.006 0.000 0.196 114 D C 2.136 178.445 176.300 0.014 0.000 0.992 114 D CA 0.924 54.927 54.000 0.004 0.000 0.833 114 D CB -0.343 40.453 40.800 -0.007 0.000 0.954 114 D HN 0.177 nan 8.370 nan 0.000 0.455 115 L N 0.188 121.438 121.223 0.046 0.000 2.017 115 L HA -0.139 4.205 4.340 0.006 0.000 0.208 115 L C 1.995 178.894 176.870 0.049 0.000 1.073 115 L CA 1.505 56.373 54.840 0.046 0.000 0.745 115 L CB -0.444 41.663 42.059 0.081 0.000 0.894 115 L HN -0.053 nan 8.230 nan 0.000 0.432 116 M N -0.658 119.007 119.600 0.108 0.000 2.080 116 M HA -0.208 4.276 4.480 0.006 0.000 0.260 116 M C 2.193 178.550 176.300 0.095 0.000 1.068 116 M CA 1.671 57.081 55.300 0.182 0.000 1.109 116 M CB -1.370 31.366 32.600 0.228 0.000 1.342 116 M HN 0.369 nan 8.290 nan 0.000 0.405 117 E N -0.161 120.070 120.200 0.051 0.000 2.107 117 E HA -0.173 4.181 4.350 0.006 0.000 0.191 117 E C 2.101 178.662 176.600 -0.066 0.000 0.982 117 E CA 0.837 57.247 56.400 0.017 0.000 0.809 117 E CB -0.127 29.585 29.700 0.020 0.000 0.756 117 E HN 0.638 nan 8.360 nan 0.000 0.459 118 Q N 0.292 120.037 119.800 -0.091 0.000 2.167 118 Q HA -0.073 4.270 4.340 0.006 0.000 0.202 118 Q C 2.275 178.104 176.000 -0.286 0.000 0.970 118 Q CA 1.078 56.789 55.803 -0.154 0.000 0.855 118 Q CB 0.037 28.701 28.738 -0.122 0.000 0.911 118 Q HN 0.055 nan 8.270 nan 0.000 0.438 119 S N 1.048 116.549 115.700 -0.331 0.000 2.368 119 S HA -0.139 4.334 4.470 0.006 0.000 0.224 119 S C 1.899 175.928 174.600 -0.952 0.000 1.029 119 S CA 1.322 59.158 58.200 -0.605 0.000 0.988 119 S CB -0.169 62.674 63.200 -0.596 0.000 0.838 119 S HN 0.437 nan 8.310 nan 0.000 0.462 120 R N 1.310 121.391 120.500 -0.697 0.000 2.115 120 R HA 0.029 4.372 4.340 0.006 0.000 0.230 120 R C 1.501 177.657 176.300 -0.240 0.000 1.111 120 R CA 1.230 57.079 56.100 -0.418 0.000 0.976 120 R CB -0.323 30.075 30.300 0.162 0.000 0.870 120 R HN 0.235 nan 8.270 nan 0.000 0.445 121 E N 1.593 121.663 120.200 -0.217 0.000 2.051 121 E HA -0.141 4.212 4.350 0.006 0.000 0.189 121 E C 1.768 178.251 176.600 -0.195 0.000 0.979 121 E CA 1.176 57.487 56.400 -0.148 0.000 0.803 121 E CB -0.102 29.530 29.700 -0.115 0.000 0.761 121 E HN 0.454 nan 8.360 nan 0.000 0.451 122 K N -0.378 119.823 120.400 -0.333 0.000 2.062 122 K HA -0.081 4.243 4.320 0.006 0.000 0.205 122 K C 0.465 176.860 176.600 -0.342 0.000 1.051 122 K CA 0.698 56.745 56.287 -0.400 0.000 0.941 122 K CB 0.062 32.178 32.500 -0.640 0.000 0.719 122 K HN -0.091 nan 8.250 nan 0.000 0.440 123 Y N 0.261 120.413 120.300 -0.247 0.000 2.436 123 Y HA 0.414 4.967 4.550 0.006 0.000 0.336 123 Y C 0.320 176.225 175.900 0.008 0.000 1.318 123 Y CA -1.196 56.839 58.100 -0.108 0.000 1.493 123 Y CB 0.290 38.686 38.460 -0.106 0.000 1.547 123 Y HN 0.022 nan 8.280 nan 0.000 0.549 124 A N 0.149 123.187 122.820 0.364 0.000 2.409 124 A HA 0.337 4.661 4.320 0.006 0.000 0.262 124 A C 0.678 178.428 177.584 0.275 0.000 1.113 124 A CA 0.026 52.219 52.037 0.260 0.000 0.790 124 A CB -0.105 19.028 19.000 0.221 0.000 1.046 124 A HN 0.850 nan 8.150 nan 0.000 0.496 125 T N 1.366 115.971 114.554 0.084 0.000 3.010 125 T HA 0.150 4.504 4.350 0.006 0.000 0.252 125 T C -0.232 174.247 174.700 -0.368 0.000 1.047 125 T CA 1.310 63.297 62.100 -0.189 0.000 1.140 125 T CB -0.209 68.334 68.868 -0.542 0.000 0.885 125 T HN 0.590 nan 8.240 nan 0.000 0.464 126 Y N 1.506 121.893 120.300 0.144 0.000 2.468 126 Y HA 0.516 5.070 4.550 0.006 0.000 0.342 126 Y C -2.272 173.680 175.900 0.088 0.000 1.021 126 Y CA -3.267 54.895 58.100 0.104 0.000 1.079 126 Y CB 0.518 39.027 38.460 0.081 0.000 1.226 126 Y HN -0.085 nan 8.280 nan 0.000 0.460 127 P HA 0.159 nan 4.420 nan 0.000 0.277 127 P C -0.867 176.546 177.300 0.188 0.000 1.240 127 P CA -0.638 62.609 63.100 0.245 0.000 0.798 127 P CB 1.067 32.856 31.700 0.149 0.000 0.979 128 K N 1.214 121.747 120.400 0.222 0.000 2.355 128 K HA 0.128 4.452 4.320 0.006 0.000 0.270 128 K C 0.068 176.756 176.600 0.147 0.000 1.003 128 K CA -0.484 55.907 56.287 0.174 0.000 0.957 128 K CB 0.220 32.860 32.500 0.233 0.000 0.939 128 K HN 0.399 nan 8.250 nan 0.000 0.482 129 L N 3.035 124.353 121.223 0.159 0.000 2.257 129 L HA 0.187 4.531 4.340 0.006 0.000 0.290 129 L C -0.987 175.992 176.870 0.181 0.000 1.044 129 L CA -0.325 54.610 54.840 0.158 0.000 0.810 129 L CB 1.149 43.293 42.059 0.142 0.000 1.193 129 L HN 0.213 nan 8.230 nan 0.000 0.425 130 V N 6.380 126.318 119.914 0.041 0.000 2.347 130 V HA 0.374 4.498 4.120 0.006 0.000 0.280 130 V C -0.257 175.708 176.094 -0.214 0.000 1.021 130 V CA -0.586 61.618 62.300 -0.160 0.000 0.847 130 V CB 1.530 33.251 31.823 -0.169 0.000 0.990 130 V HN 0.506 nan 8.190 nan 0.000 0.444 131 V N 8.106 127.834 119.914 -0.310 0.000 2.275 131 V HA 0.366 4.489 4.120 0.006 0.000 0.272 131 V C -2.389 173.384 176.094 -0.535 0.000 1.028 131 V CA -1.578 60.506 62.300 -0.360 0.000 0.810 131 V CB 1.457 33.118 31.823 -0.270 0.000 1.043 131 V HN 0.743 nan 8.190 nan 0.000 0.453 132 P HA 0.547 nan 4.420 nan 0.000 0.294 132 P C -0.674 176.320 177.300 -0.510 0.000 1.389 132 P CA -0.249 62.576 63.100 -0.458 0.000 0.875 132 P CB 1.233 32.783 31.700 -0.251 0.000 1.018 133 E N 2.498 122.218 120.200 -0.801 0.000 2.340 133 E HA 0.371 4.725 4.350 0.006 0.000 0.273 133 E C -0.506 175.700 176.600 -0.657 0.000 0.891 133 E CA -0.759 55.296 56.400 -0.575 0.000 0.757 133 E CB 1.714 31.144 29.700 -0.449 0.000 1.231 133 E HN 0.214 nan 8.360 nan 0.000 0.439 134 F N 1.070 120.873 119.950 -0.246 0.000 2.444 134 F HA 0.443 4.973 4.527 0.006 0.000 0.331 134 F C 0.829 176.615 175.800 -0.023 0.000 1.167 134 F CA 0.174 58.111 58.000 -0.105 0.000 1.262 134 F CB 0.844 39.840 39.000 -0.006 0.000 1.196 134 F HN 0.437 nan 8.300 nan 0.000 0.583 135 A N 1.893 124.775 122.820 0.103 0.000 2.539 135 A HA 0.418 4.741 4.320 0.006 0.000 0.296 135 A C -1.221 176.357 177.584 -0.009 0.000 1.073 135 A CA -0.881 51.137 52.037 -0.032 0.000 0.700 135 A CB 1.384 20.175 19.000 -0.349 0.000 1.296 135 A HN 0.770 nan 8.150 nan 0.000 0.405 136 N N 1.678 120.398 118.700 0.034 0.000 2.426 136 N HA 0.436 5.180 4.740 0.006 0.000 0.275 136 N C -1.012 174.567 175.510 0.114 0.000 1.019 136 N CA -0.368 52.717 53.050 0.059 0.000 0.941 136 N CB 0.571 39.097 38.487 0.064 0.000 1.123 136 N HN 0.565 nan 8.380 nan 0.000 0.486 137 I N 2.937 123.584 120.570 0.128 0.000 2.352 137 I HA 0.027 4.201 4.170 0.006 0.000 0.290 137 I C 1.626 177.871 176.117 0.214 0.000 1.036 137 I CA -0.153 61.286 61.300 0.232 0.000 1.336 137 I CB 1.432 39.594 38.000 0.271 0.000 1.407 137 I HN 0.669 nan 8.210 nan 0.000 0.497 138 T N 2.583 117.280 114.554 0.237 0.000 3.022 138 T HA 0.100 4.454 4.350 0.006 0.000 0.250 138 T C -0.111 174.739 174.700 0.249 0.000 1.060 138 T CA 0.098 62.313 62.100 0.192 0.000 1.013 138 T CB 0.060 69.013 68.868 0.141 0.000 0.982 138 T HN 0.444 nan 8.240 nan 0.000 0.508 139 Y N 0.812 121.193 120.300 0.136 0.000 2.441 139 Y HA 0.646 5.200 4.550 0.005 0.000 0.334 139 Y C -1.935 174.023 175.900 0.096 0.000 1.061 139 Y CA -1.656 56.496 58.100 0.086 0.000 1.032 139 Y CB 1.868 40.337 38.460 0.016 0.000 1.266 139 Y HN 0.045 nan 8.280 nan 0.000 0.441 140 M N 5.656 124.854 119.600 -0.670 0.000 2.165 140 M HA 0.563 5.046 4.480 0.006 0.000 0.283 140 M C -0.558 175.218 176.300 -0.873 0.000 0.978 140 M CA -0.663 54.234 55.300 -0.671 0.000 0.948 140 M CB 2.163 34.620 32.600 -0.238 0.000 1.599 140 M HN 0.894 nan 8.290 nan 0.000 0.450 141 G N 0.810 109.159 108.800 -0.750 0.000 2.571 141 G HA2 0.487 4.451 3.960 0.006 0.000 0.304 141 G HA3 0.487 4.451 3.960 0.006 0.000 0.304 141 G C -1.782 172.975 174.900 -0.238 0.000 1.314 141 G CA -0.333 44.586 45.100 -0.301 0.000 0.975 141 G HN 0.595 nan 8.290 nan 0.000 0.485 142 D N 1.408 121.674 120.400 -0.224 0.000 2.422 142 D HA 0.443 5.086 4.640 0.006 0.000 0.227 142 D C 1.196 177.092 176.300 -0.674 0.000 1.190 142 D CA -0.023 53.779 54.000 -0.329 0.000 0.905 142 D CB 1.153 41.834 40.800 -0.199 0.000 1.034 142 D HN 0.351 nan 8.370 nan 0.000 0.507 143 A N 3.086 125.350 122.820 -0.927 0.000 2.123 143 A HA 0.477 4.801 4.320 0.006 0.000 0.214 143 A C 1.344 178.590 177.584 -0.564 0.000 1.152 143 A CA 0.698 51.921 52.037 -1.357 0.000 0.728 143 A CB -0.692 17.540 19.000 -1.279 0.000 0.814 143 A HN 0.917 nan 8.150 nan 0.000 0.464 144 G N -1.051 107.561 108.800 -0.313 0.000 2.860 144 G HA2 -0.161 3.802 3.960 0.006 0.000 0.553 144 G HA3 -0.161 3.802 3.960 0.006 0.000 0.553 144 G C -0.542 174.333 174.900 -0.042 0.000 1.439 144 G CA -0.195 44.818 45.100 -0.146 0.000 0.879 144 G HN 0.630 nan 8.290 nan 0.000 0.545 145 Q N 0.317 120.098 119.800 -0.032 0.000 2.227 145 Q HA 0.490 4.834 4.340 0.006 0.000 0.245 145 Q C 0.814 176.822 176.000 0.013 0.000 0.926 145 Q CA -0.423 55.361 55.803 -0.033 0.000 0.895 145 Q CB 0.681 29.372 28.738 -0.078 0.000 1.230 145 Q HN 0.688 nan 8.270 nan 0.000 0.450 146 N N 1.325 120.021 118.700 -0.006 0.000 2.725 146 N HA -0.192 4.551 4.740 0.006 0.000 0.249 146 N C -0.863 174.702 175.510 0.091 0.000 1.103 146 N CA 0.597 53.659 53.050 0.019 0.000 0.707 146 N CB -1.134 37.349 38.487 -0.007 0.000 1.043 146 N HN 0.596 nan 8.380 nan 0.000 0.553 147 N N 1.691 120.497 118.700 0.178 0.000 2.402 147 N HA 0.040 4.783 4.740 0.006 0.000 0.252 147 N C 0.834 176.412 175.510 0.114 0.000 1.118 147 N CA 0.074 53.201 53.050 0.128 0.000 0.945 147 N CB 0.625 39.114 38.487 0.005 0.000 1.147 147 N HN 0.020 nan 8.380 nan 0.000 0.495 148 E N 2.085 122.328 120.200 0.072 0.000 2.478 148 E HA -0.079 4.275 4.350 0.006 0.000 0.198 148 E C 0.154 176.783 176.600 0.048 0.000 1.046 148 E CA 0.591 57.026 56.400 0.058 0.000 0.870 148 E CB 0.272 29.986 29.700 0.024 0.000 0.818 148 E HN 0.617 nan 8.360 nan 0.000 0.527 149 D N -0.697 119.733 120.400 0.050 0.000 2.305 149 D HA -0.033 4.610 4.640 0.006 0.000 0.206 149 D C 1.861 178.290 176.300 0.214 0.000 0.974 149 D CA 0.153 54.220 54.000 0.113 0.000 0.871 149 D CB 0.412 41.318 40.800 0.177 0.000 0.947 149 D HN -0.093 nan 8.370 nan 0.000 0.516 150 V N 1.154 121.116 119.914 0.081 0.000 2.215 150 V HA -0.197 3.927 4.120 0.006 0.000 0.249 150 V C 1.066 177.208 176.094 0.080 0.000 1.054 150 V CA 1.068 63.349 62.300 -0.031 0.000 1.012 150 V CB -0.310 31.025 31.823 -0.814 0.000 0.639 150 V HN 0.205 nan 8.190 nan 0.000 0.448 151 I N 1.126 121.714 120.570 0.030 0.000 2.337 151 I HA 0.328 4.501 4.170 0.006 0.000 0.285 151 I C 0.373 176.545 176.117 0.091 0.000 1.041 151 I CA 0.524 61.863 61.300 0.065 0.000 1.199 151 I CB 0.510 38.608 38.000 0.164 0.000 1.370 151 I HN 0.437 nan 8.210 nan 0.000 0.470 152 S N 3.685 119.353 115.700 -0.053 0.000 3.067 152 S HA 0.349 4.823 4.470 0.006 0.000 0.253 152 S C -0.131 174.292 174.600 -0.295 0.000 0.942 152 S CA -0.601 57.586 58.200 -0.022 0.000 1.197 152 S CB 0.133 63.360 63.200 0.045 0.000 1.143 152 S HN 0.711 nan 8.310 nan 0.000 0.638 153 E N 0.137 119.833 120.200 -0.841 0.000 2.407 153 E HA 0.744 5.098 4.350 0.006 0.000 0.279 153 E C -0.615 175.030 176.600 -1.592 0.000 1.012 153 E CA -1.384 54.448 56.400 -0.946 0.000 0.800 153 E CB 0.864 30.367 29.700 -0.328 0.000 1.276 153 E HN 0.228 nan 8.360 nan 0.000 0.452 154 A N 1.953 124.103 122.820 -1.116 0.000 2.520 154 A HA 0.367 4.691 4.320 0.006 0.000 0.235 154 A C -1.962 175.338 177.584 -0.473 0.000 1.065 154 A CA -0.775 50.746 52.037 -0.859 0.000 0.764 154 A CB -0.607 18.317 19.000 -0.125 0.000 1.002 154 A HN 0.513 nan 8.150 nan 0.000 0.502 155 P HA 0.276 nan 4.420 nan 0.000 0.269 155 P C -1.126 176.162 177.300 -0.021 0.000 1.215 155 P CA 0.597 63.557 63.100 -0.234 0.000 0.780 155 P CB 0.190 31.711 31.700 -0.298 0.000 0.898 156 Y N -1.656 118.610 120.300 -0.057 0.000 2.576 156 Y HA 0.485 5.038 4.550 0.006 0.000 0.346 156 Y C 1.581 177.472 175.900 -0.016 0.000 1.018 156 Y CA -1.370 56.707 58.100 -0.038 0.000 1.050 156 Y CB 0.994 39.424 38.460 -0.050 0.000 1.280 156 Y HN 0.276 nan 8.280 nan 0.000 0.474 157 K N 0.235 120.696 120.400 0.101 0.000 2.089 157 K HA -0.204 4.120 4.320 0.006 0.000 0.210 157 K C 0.957 177.519 176.600 -0.063 0.000 1.048 157 K CA 2.319 58.614 56.287 0.013 0.000 0.926 157 K CB 0.043 32.568 32.500 0.042 0.000 0.714 157 K HN 0.831 nan 8.250 nan 0.000 0.448 158 E N 0.479 120.694 120.200 0.025 0.000 2.481 158 E HA -0.103 4.250 4.350 0.006 0.000 0.195 158 E C 1.592 178.045 176.600 -0.245 0.000 1.047 158 E CA 0.312 56.700 56.400 -0.019 0.000 0.867 158 E CB -0.067 29.718 29.700 0.142 0.000 0.858 158 E HN 0.483 nan 8.360 nan 0.000 0.513 159 M N 1.106 120.253 119.600 -0.756 0.000 2.082 159 M HA -0.152 4.332 4.480 0.006 0.000 0.258 159 M C -0.980 174.942 176.300 -0.631 0.000 1.071 159 M CA 2.118 56.814 55.300 -1.007 0.000 1.103 159 M CB -0.918 30.857 32.600 -1.376 0.000 1.307 159 M HN -0.063 nan 8.290 nan 0.000 0.409 160 P HA -0.117 nan 4.420 nan 0.000 0.216 160 P C 0.730 177.823 177.300 -0.345 0.000 1.150 160 P CA 1.376 64.157 63.100 -0.530 0.000 0.837 160 P CB -0.352 31.006 31.700 -0.570 0.000 0.786 161 N N -0.467 118.082 118.700 -0.253 0.000 2.069 161 N HA -0.147 4.597 4.740 0.006 0.000 0.191 161 N C 1.335 176.767 175.510 -0.130 0.000 1.031 161 N CA 1.343 54.304 53.050 -0.148 0.000 0.852 161 N CB -1.065 37.366 38.487 -0.092 0.000 1.018 161 N HN 0.133 nan 8.380 nan 0.000 0.423 162 D N 0.773 121.093 120.400 -0.133 0.000 2.133 162 D HA -0.109 4.535 4.640 0.006 0.000 0.195 162 D C 2.120 178.346 176.300 -0.123 0.000 0.997 162 D CA 0.629 54.586 54.000 -0.071 0.000 0.840 162 D CB -0.278 40.542 40.800 0.034 0.000 0.947 162 D HN 0.326 nan 8.370 nan 0.000 0.452 163 I N 0.562 120.955 120.570 -0.295 0.000 2.142 163 I HA -0.226 3.947 4.170 0.006 0.000 0.240 163 I C 2.567 178.480 176.117 -0.341 0.000 1.078 163 I CA 1.032 62.096 61.300 -0.394 0.000 1.343 163 I CB -0.133 37.487 38.000 -0.633 0.000 1.046 163 I HN -0.110 nan 8.210 nan 0.000 0.405 164 R N 0.611 120.946 120.500 -0.275 0.000 2.115 164 R HA -0.097 4.247 4.340 0.006 0.000 0.230 164 R C 1.666 177.984 176.300 0.030 0.000 1.111 164 R CA 1.090 57.158 56.100 -0.053 0.000 0.976 164 R CB -0.301 29.992 30.300 -0.012 0.000 0.870 164 R HN 0.399 nan 8.270 nan 0.000 0.445 165 N N -0.311 118.382 118.700 -0.012 0.000 2.467 165 N HA -0.005 4.739 4.740 0.006 0.000 0.184 165 N C 0.745 176.274 175.510 0.031 0.000 1.106 165 N CA 1.036 54.096 53.050 0.016 0.000 0.892 165 N CB 0.750 39.237 38.487 0.001 0.000 0.969 165 N HN 0.374 nan 8.380 nan 0.000 0.454 166 G N 1.138 109.960 108.800 0.037 0.000 2.198 166 G HA2 -0.302 3.662 3.960 0.006 0.000 0.257 166 G HA3 -0.302 3.662 3.960 0.006 0.000 0.257 166 G C 0.598 175.515 174.900 0.029 0.000 1.042 166 G CA 0.178 45.314 45.100 0.060 0.000 0.791 166 G HN 0.368 nan 8.290 nan 0.000 0.502 167 K N -1.406 119.000 120.400 0.010 0.000 2.372 167 K HA 0.314 4.637 4.320 0.006 0.000 0.200 167 K C 1.202 177.784 176.600 -0.029 0.000 1.022 167 K CA -0.054 56.229 56.287 -0.006 0.000 1.125 167 K CB 0.373 32.874 32.500 0.001 0.000 0.855 167 K HN 0.495 nan 8.250 nan 0.000 0.524 168 Y N -0.492 119.676 120.300 -0.220 0.000 2.609 168 Y HA 0.247 4.800 4.550 0.005 0.000 0.281 168 Y C -0.147 175.434 175.900 -0.532 0.000 1.132 168 Y CA -0.208 57.639 58.100 -0.421 0.000 1.264 168 Y CB 0.769 38.853 38.460 -0.625 0.000 1.325 168 Y HN -0.233 nan 8.280 nan 0.000 0.514 169 F N 1.945 121.836 119.950 -0.098 0.000 2.458 169 F HA 0.306 4.837 4.527 0.008 0.000 0.330 169 F C 0.295 175.984 175.800 -0.186 0.000 1.082 169 F CA -1.527 56.334 58.000 -0.232 0.000 0.995 169 F CB 0.624 39.320 39.000 -0.507 0.000 1.170 169 F HN 0.064 nan 8.300 nan 0.000 0.478 170 D N 0.206 120.639 120.400 0.056 0.000 2.425 170 D HA 0.050 4.694 4.640 0.006 0.000 0.274 170 D C 0.786 177.087 176.300 0.001 0.000 1.242 170 D CA -0.336 53.672 54.000 0.013 0.000 1.060 170 D CB 0.150 40.955 40.800 0.009 0.000 1.112 170 D HN 0.625 nan 8.370 nan 0.000 0.561 171 Q N -1.389 118.408 119.800 -0.005 0.000 2.437 171 Q HA -0.040 4.304 4.340 0.006 0.000 0.210 171 Q C 0.447 176.426 176.000 -0.036 0.000 0.972 171 Q CA 0.761 56.559 55.803 -0.007 0.000 0.903 171 Q CB 0.017 28.753 28.738 -0.004 0.000 0.967 171 Q HN 0.336 nan 8.270 nan 0.000 0.486 172 N N -0.902 117.744 118.700 -0.090 0.000 2.236 172 N HA -0.038 4.706 4.740 0.006 0.000 0.196 172 N C -0.689 174.585 175.510 -0.393 0.000 1.114 172 N CA 0.087 52.990 53.050 -0.245 0.000 0.859 172 N CB 0.485 38.811 38.487 -0.269 0.000 0.982 172 N HN 0.196 nan 8.380 nan 0.000 0.493 173 Y N 0.943 121.065 120.300 -0.297 0.000 3.689 173 Y HA -0.327 4.227 4.550 0.006 0.000 0.221 173 Y C -0.627 175.195 175.900 -0.130 0.000 1.247 173 Y CA 0.435 58.356 58.100 -0.299 0.000 1.671 173 Y CB -2.042 36.161 38.460 -0.428 0.000 1.521 173 Y HN 0.243 nan 8.280 nan 0.000 0.632 174 H N -0.188 118.989 119.070 0.179 0.000 2.710 174 H HA 0.602 5.160 4.556 0.003 0.000 0.361 174 H C 0.272 175.685 175.328 0.142 0.000 1.175 174 H CA -1.161 54.999 56.048 0.187 0.000 1.206 174 H CB 0.832 30.640 29.762 0.077 0.000 1.750 174 H HN 0.183 nan 8.280 nan 0.000 0.553 175 R N 1.043 121.623 120.500 0.134 0.000 2.442 175 R HA 0.204 4.548 4.340 0.006 0.000 0.291 175 R C 0.376 176.534 176.300 -0.237 0.000 1.069 175 R CA -0.300 55.648 56.100 -0.254 0.000 1.022 175 R CB 0.496 30.591 30.300 -0.342 0.000 0.976 175 R HN 0.326 nan 8.270 nan 0.000 0.443 176 L N 0.000 121.011 121.223 -0.353 0.000 2.949 176 L HA 0.000 4.344 4.340 0.006 0.000 0.249 176 L CA 0.000 54.701 54.840 -0.232 0.000 0.813 176 L CB 0.000 41.925 42.059 -0.224 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502