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 2hiy_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXTRYALL VRGINVGGKN KVVXAELRQE LTNLGLEKVE SYINSGNIFF DATA SEQUENCE TSIDSKAQLV EKLETFFAVH YPFIQSFSLL SLEDFEAELE NLPAWWSRDL DATA SEQUENCE ARKDFLFYTE GLDVDQVIAT VESLELKDEV LYFGKLGIFW GKFSEESYSK DATA SEQUENCE TAYHKYLLKV PFYRHITIRN AKTFDKIGQX LKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.641 174.600 0.069 0.000 1.055 -2 S CA 0.000 58.248 58.200 0.080 0.000 1.107 -2 S CB 0.000 63.235 63.200 0.059 0.000 0.593 -1 N N 3.694 122.424 118.700 0.049 0.000 2.405 -1 N HA 0.033 4.773 4.740 0.001 0.000 0.189 -1 N C 0.525 176.055 175.510 0.034 0.000 1.021 -1 N CA 1.378 54.450 53.050 0.037 0.000 0.891 -1 N CB -0.428 38.075 38.487 0.028 0.000 0.955 -1 N HN 0.676 nan 8.380 nan 0.000 0.443 3 R N 1.539 121.820 120.500 -0.365 0.000 2.297 3 R HA 0.668 5.009 4.340 0.001 0.000 0.308 3 R C -1.628 174.337 176.300 -0.558 0.000 1.029 3 R CA -0.256 55.649 56.100 -0.325 0.000 0.929 3 R CB 0.285 30.475 30.300 -0.184 0.000 1.046 3 R HN 0.637 nan 8.270 nan 0.000 0.461 4 Y N 1.624 121.654 120.300 -0.451 0.000 2.485 4 Y HA 0.653 5.203 4.550 0.000 0.000 0.345 4 Y C -0.016 175.629 175.900 -0.424 0.000 0.998 4 Y CA -1.018 56.762 58.100 -0.532 0.000 1.059 4 Y CB 2.409 40.249 38.460 -1.032 0.000 1.234 4 Y HN 0.700 nan 8.280 nan 0.000 0.461 5 A N 2.835 125.586 122.820 -0.115 0.000 2.304 5 A HA 0.677 4.997 4.320 0.001 0.000 0.323 5 A C -1.775 175.686 177.584 -0.206 0.000 1.195 5 A CA -0.571 51.277 52.037 -0.314 0.000 0.826 5 A CB 0.744 19.590 19.000 -0.257 0.000 1.184 5 A HN 0.622 nan 8.150 nan 0.000 0.496 6 L N 3.975 125.045 121.223 -0.254 0.000 2.316 6 L HA 0.650 4.991 4.340 0.001 0.000 0.280 6 L C -1.234 175.551 176.870 -0.142 0.000 1.006 6 L CA -0.156 54.654 54.840 -0.050 0.000 0.836 6 L CB 0.715 42.827 42.059 0.088 0.000 1.221 6 L HN 0.595 nan 8.230 nan 0.000 0.418 7 L N 6.342 127.521 121.223 -0.075 0.000 2.341 7 L HA 0.806 5.146 4.340 0.001 0.000 0.278 7 L C -0.464 176.413 176.870 0.013 0.000 1.005 7 L CA -1.081 53.700 54.840 -0.098 0.000 0.818 7 L CB 1.890 43.818 42.059 -0.219 0.000 1.259 7 L HN 0.490 nan 8.230 nan 0.000 0.418 8 V N 0.603 120.510 119.914 -0.011 0.000 2.914 8 V HA 0.776 4.897 4.120 0.001 0.000 0.314 8 V C -0.519 175.576 176.094 0.001 0.000 1.084 8 V CA -0.951 61.341 62.300 -0.014 0.000 0.963 8 V CB 1.928 33.675 31.823 -0.127 0.000 1.025 8 V HN 0.916 nan 8.190 nan 0.000 0.432 9 R N 1.597 122.098 120.500 0.001 0.000 2.720 9 R HA 0.880 5.220 4.340 0.001 0.000 0.272 9 R C 0.772 177.078 176.300 0.010 0.000 0.991 9 R CA -0.068 56.034 56.100 0.003 0.000 1.010 9 R CB 1.308 31.591 30.300 -0.029 0.000 1.141 9 R HN 2.181 nan 8.270 nan 0.000 0.494 10 G N 0.894 109.704 108.800 0.016 0.000 2.159 10 G HA2 -0.269 3.691 3.960 0.001 0.000 0.256 10 G HA3 -0.269 3.691 3.960 0.001 0.000 0.256 10 G C 0.093 175.000 174.900 0.012 0.000 0.977 10 G CA 0.450 45.563 45.100 0.022 0.000 0.652 10 G HN 0.819 nan 8.290 nan 0.000 0.531 11 I N -3.888 116.693 120.570 0.019 0.000 2.664 11 I HA 0.697 4.868 4.170 0.001 0.000 0.308 11 I C 0.587 176.685 176.117 -0.032 0.000 0.984 11 I CA -0.539 60.764 61.300 0.004 0.000 1.213 11 I CB 1.004 39.045 38.000 0.068 0.000 1.379 11 I HN -0.053 nan 8.210 nan 0.000 0.501 12 N N 1.683 120.344 118.700 -0.065 0.000 2.727 12 N HA -0.136 4.605 4.740 0.001 0.000 0.249 12 N C -0.701 174.783 175.510 -0.043 0.000 1.048 12 N CA 1.195 54.215 53.050 -0.050 0.000 0.714 12 N CB -1.323 37.149 38.487 -0.024 0.000 0.959 12 N HN 0.727 nan 8.380 nan 0.000 0.544 13 V N -5.970 113.909 119.914 -0.059 0.000 3.040 13 V HA 0.924 5.044 4.120 0.001 0.000 0.312 13 V C 1.286 177.350 176.094 -0.051 0.000 1.115 13 V CA -0.244 62.033 62.300 -0.038 0.000 0.998 13 V CB 1.747 33.560 31.823 -0.018 0.000 1.042 13 V HN 0.425 nan 8.190 nan 0.000 0.433 14 G N 0.619 109.399 108.800 -0.033 0.000 2.321 14 G HA2 0.112 4.072 3.960 0.001 0.000 0.287 14 G HA3 0.112 4.072 3.960 0.001 0.000 0.287 14 G C 1.439 176.313 174.900 -0.044 0.000 1.018 14 G CA 0.983 46.063 45.100 -0.033 0.000 0.855 14 G HN 2.922 nan 8.290 nan 0.000 0.507 15 G N -1.199 107.575 108.800 -0.045 0.000 2.179 15 G HA2 -0.130 3.831 3.960 0.001 0.000 0.257 15 G HA3 -0.130 3.831 3.960 0.001 0.000 0.257 15 G C 0.368 175.228 174.900 -0.068 0.000 1.010 15 G CA 1.780 46.853 45.100 -0.045 0.000 0.736 15 G HN 1.963 nan 8.290 nan 0.000 0.513 16 K N -2.619 117.717 120.400 -0.107 0.000 2.367 16 K HA 0.624 4.944 4.320 0.001 0.000 0.272 16 K C 0.165 176.580 176.600 -0.309 0.000 1.046 16 K CA -0.485 55.696 56.287 -0.176 0.000 0.895 16 K CB 0.368 32.770 32.500 -0.163 0.000 1.512 16 K HN 0.124 nan 8.250 nan 0.000 0.433 17 N N 0.571 118.907 118.700 -0.607 0.000 2.725 17 N HA -0.175 4.565 4.740 0.001 0.000 0.251 17 N C -1.332 173.802 175.510 -0.626 0.000 1.031 17 N CA 1.020 53.287 53.050 -1.305 0.000 0.720 17 N CB -1.049 36.890 38.487 -0.913 0.000 0.930 17 N HN 0.607 nan 8.380 nan 0.000 0.543 18 K N 0.478 120.717 120.400 -0.267 0.000 2.297 18 K HA 0.431 4.752 4.320 0.001 0.000 0.286 18 K C -0.600 176.132 176.600 0.221 0.000 1.053 18 K CA -0.291 56.001 56.287 0.008 0.000 0.940 18 K CB 0.741 33.261 32.500 0.034 0.000 1.019 18 K HN -0.006 nan 8.250 nan 0.000 0.475 19 V N 5.345 125.335 119.914 0.126 0.000 2.525 19 V HA 0.250 4.370 4.120 0.001 0.000 0.299 19 V C -0.117 176.006 176.094 0.049 0.000 1.034 19 V CA -0.976 61.364 62.300 0.067 0.000 0.863 19 V CB 1.572 33.319 31.823 -0.127 0.000 0.999 19 V HN 0.584 nan 8.190 nan 0.000 0.423 23 E N 0.022 120.266 120.200 0.074 0.000 2.047 23 E HA -0.143 4.208 4.350 0.001 0.000 0.191 23 E C 1.876 178.549 176.600 0.122 0.000 0.987 23 E CA 1.492 57.955 56.400 0.106 0.000 0.799 23 E CB -0.114 29.679 29.700 0.154 0.000 0.752 23 E HN 0.473 nan 8.360 nan 0.000 0.449 24 L N 1.629 122.924 121.223 0.120 0.000 2.012 24 L HA -0.196 4.144 4.340 0.001 0.000 0.210 24 L C 2.147 179.022 176.870 0.008 0.000 1.073 24 L CA 1.734 56.637 54.840 0.104 0.000 0.748 24 L CB -0.229 41.843 42.059 0.022 0.000 0.891 24 L HN -0.037 nan 8.230 nan 0.000 0.431 25 R N -0.962 119.541 120.500 0.004 0.000 2.091 25 R HA -0.239 4.101 4.340 0.001 0.000 0.238 25 R C 2.275 178.550 176.300 -0.042 0.000 1.136 25 R CA 1.692 57.780 56.100 -0.020 0.000 0.959 25 R CB -0.526 29.782 30.300 0.013 0.000 0.856 25 R HN 0.458 nan 8.270 nan 0.000 0.437 26 Q N 1.368 121.159 119.800 -0.014 0.000 2.050 26 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 26 Q C 1.580 177.546 176.000 -0.058 0.000 0.980 26 Q CA 1.819 57.608 55.803 -0.023 0.000 0.840 26 Q CB 0.038 28.779 28.738 0.006 0.000 0.898 26 Q HN 0.364 nan 8.270 nan 0.000 0.424 27 E N -0.179 119.995 120.200 -0.043 0.000 2.077 27 E HA -0.148 4.202 4.350 0.001 0.000 0.193 27 E C 1.981 178.392 176.600 -0.315 0.000 0.989 27 E CA 1.361 57.708 56.400 -0.089 0.000 0.800 27 E CB -0.148 29.607 29.700 0.092 0.000 0.746 27 E HN 0.371 nan 8.360 nan 0.000 0.452 28 L N 0.551 121.535 121.223 -0.398 0.000 2.141 28 L HA -0.129 4.212 4.340 0.001 0.000 0.209 28 L C 2.398 179.044 176.870 -0.375 0.000 1.094 28 L CA 0.950 55.451 54.840 -0.564 0.000 0.763 28 L CB -0.448 41.288 42.059 -0.539 0.000 0.908 28 L HN 0.180 nan 8.230 nan 0.000 0.437 29 T N -0.522 113.897 114.554 -0.226 0.000 2.777 29 T HA -0.120 4.230 4.350 0.001 0.000 0.266 29 T C 1.699 176.312 174.700 -0.145 0.000 1.040 29 T CA 1.307 63.318 62.100 -0.149 0.000 1.141 29 T CB -0.212 68.607 68.868 -0.082 0.000 0.868 29 T HN 0.284 nan 8.240 nan 0.000 0.444 30 N N 1.280 119.895 118.700 -0.141 0.000 2.223 30 N HA -0.018 4.722 4.740 0.001 0.000 0.185 30 N C 1.610 177.032 175.510 -0.145 0.000 1.016 30 N CA 0.501 53.482 53.050 -0.114 0.000 0.863 30 N CB -0.572 37.865 38.487 -0.084 0.000 0.983 30 N HN 0.207 nan 8.380 nan 0.000 0.429 31 L N -0.080 121.000 121.223 -0.238 0.000 2.362 31 L HA 0.062 4.403 4.340 0.001 0.000 0.219 31 L C 1.150 177.883 176.870 -0.229 0.000 1.134 31 L CA 1.515 56.191 54.840 -0.274 0.000 0.807 31 L CB -0.441 41.321 42.059 -0.494 0.000 0.927 31 L HN 0.370 nan 8.230 nan 0.000 0.447 32 G N -1.855 106.823 108.800 -0.204 0.000 2.175 32 G HA2 -0.174 3.787 3.960 0.001 0.000 0.182 32 G HA3 -0.174 3.787 3.960 0.001 0.000 0.182 32 G C 0.162 174.969 174.900 -0.155 0.000 1.003 32 G CA 0.040 45.051 45.100 -0.148 0.000 0.666 32 G HN 0.247 nan 8.290 nan 0.000 0.506 33 L N 0.620 121.697 121.223 -0.243 0.000 2.399 33 L HA 0.645 4.985 4.340 0.001 0.000 0.266 33 L C 0.547 177.379 176.870 -0.064 0.000 1.114 33 L CA -0.540 54.168 54.840 -0.221 0.000 0.804 33 L CB 0.942 42.649 42.059 -0.586 0.000 1.146 33 L HN 0.179 nan 8.230 nan 0.000 0.451 34 E N 1.296 121.543 120.200 0.078 0.000 2.221 34 E HA 0.295 4.645 4.350 0.001 0.000 0.268 34 E C -0.831 175.838 176.600 0.116 0.000 0.933 34 E CA -0.957 55.489 56.400 0.076 0.000 0.809 34 E CB 1.527 31.271 29.700 0.074 0.000 1.190 34 E HN 0.340 nan 8.360 nan 0.000 0.406 35 K N 0.035 120.477 120.400 0.071 0.000 3.257 35 K HA -0.162 4.159 4.320 0.001 0.000 0.270 35 K C -0.739 175.927 176.600 0.110 0.000 0.984 35 K CA 0.008 56.338 56.287 0.073 0.000 0.739 35 K CB -1.607 30.930 32.500 0.063 0.000 1.351 35 K HN 0.237 nan 8.250 nan 0.000 0.463 36 V N 1.400 121.372 119.914 0.096 0.000 2.508 36 V HA 0.093 4.213 4.120 0.001 0.000 0.281 36 V C 0.745 176.910 176.094 0.118 0.000 1.041 36 V CA 0.368 62.741 62.300 0.122 0.000 1.016 36 V CB 1.062 32.909 31.823 0.041 0.000 0.984 36 V HN 0.255 nan 8.190 nan 0.000 0.478 37 E N 2.525 122.836 120.200 0.184 0.000 2.369 37 E HA 0.710 5.060 4.350 0.001 0.000 0.270 37 E C -0.958 175.810 176.600 0.279 0.000 0.909 37 E CA -0.708 55.809 56.400 0.194 0.000 0.775 37 E CB 2.450 32.254 29.700 0.174 0.000 1.270 37 E HN 0.758 nan 8.360 nan 0.000 0.445 38 S N 0.492 116.338 115.700 0.242 0.000 2.570 38 S HA 0.521 4.991 4.470 0.001 0.000 0.286 38 S C -1.460 173.335 174.600 0.326 0.000 1.099 38 S CA -0.811 57.546 58.200 0.262 0.000 0.913 38 S CB 1.270 64.544 63.200 0.124 0.000 1.085 38 S HN 0.567 nan 8.310 nan 0.000 0.480 39 Y N 4.797 125.241 120.300 0.239 0.000 2.328 39 Y HA 0.596 5.146 4.550 0.001 0.000 0.336 39 Y C 0.517 176.485 175.900 0.113 0.000 0.960 39 Y CA -0.963 57.241 58.100 0.173 0.000 1.134 39 Y CB 0.047 38.651 38.460 0.241 0.000 1.166 39 Y HN 1.153 nan 8.280 nan 0.000 0.464 40 I N 1.367 121.645 120.570 -0.486 0.000 5.919 40 I HA -0.470 3.700 4.170 0.001 0.000 0.050 40 I C -0.341 175.674 176.117 -0.170 0.000 0.996 40 I CA 1.545 62.591 61.300 -0.425 0.000 1.077 40 I CB -0.705 36.903 38.000 -0.652 0.000 1.737 40 I HN 0.643 nan 8.210 nan 0.000 0.173 41 N N -0.408 118.214 118.700 -0.129 0.000 2.143 41 N HA 0.181 4.921 4.740 0.001 0.000 0.222 41 N C 0.924 176.413 175.510 -0.035 0.000 1.264 41 N CA 0.509 53.523 53.050 -0.060 0.000 0.897 41 N CB 0.347 38.805 38.487 -0.049 0.000 1.092 41 N HN 0.712 nan 8.380 nan 0.000 0.516 42 S N -0.969 114.713 115.700 -0.030 0.000 2.593 42 S HA 0.316 4.786 4.470 0.001 0.000 0.217 42 S C 0.996 175.601 174.600 0.008 0.000 0.966 42 S CA 0.296 58.497 58.200 0.002 0.000 0.914 42 S CB 0.006 63.224 63.200 0.031 0.000 0.776 42 S HN 0.346 nan 8.310 nan 0.000 0.523 43 G N 1.701 110.499 108.800 -0.003 0.000 3.030 43 G HA2 -0.109 3.851 3.960 0.001 0.000 0.233 43 G HA3 -0.109 3.851 3.960 0.001 0.000 0.233 43 G C -0.902 173.979 174.900 -0.032 0.000 1.091 43 G CA -0.745 44.342 45.100 -0.021 0.000 1.113 43 G HN 0.406 nan 8.290 nan 0.000 0.556 44 N N 0.899 119.585 118.700 -0.023 0.000 2.576 44 N HA 0.449 5.190 4.740 0.001 0.000 0.269 44 N C -0.367 175.008 175.510 -0.226 0.000 1.058 44 N CA -0.452 52.537 53.050 -0.102 0.000 0.860 44 N CB 1.649 40.249 38.487 0.187 0.000 1.249 44 N HN 0.241 nan 8.380 nan 0.000 0.525 45 I N 2.173 122.455 120.570 -0.479 0.000 2.530 45 I HA 0.525 4.696 4.170 0.001 0.000 0.297 45 I C -0.591 175.076 176.117 -0.750 0.000 1.011 45 I CA -0.503 60.589 61.300 -0.346 0.000 1.107 45 I CB 1.277 39.224 38.000 -0.087 0.000 1.285 45 I HN 0.213 nan 8.210 nan 0.000 0.436 46 F N 6.113 126.121 119.950 0.098 0.000 2.540 46 F HA 0.632 5.159 4.527 0.000 0.000 0.317 46 F C -0.140 175.748 175.800 0.147 0.000 1.104 46 F CA -0.754 57.266 58.000 0.034 0.000 0.913 46 F CB 1.816 40.790 39.000 -0.045 0.000 1.170 46 F HN 0.334 nan 8.300 nan 0.000 0.450 47 F N -1.435 118.608 119.950 0.154 0.000 2.711 47 F HA 0.849 5.376 4.527 0.001 0.000 0.313 47 F C -1.299 174.587 175.800 0.144 0.000 1.141 47 F CA -1.050 57.009 58.000 0.099 0.000 0.941 47 F CB 1.436 40.443 39.000 0.013 0.000 1.349 47 F HN 0.266 nan 8.300 nan 0.000 0.464 48 T N 1.247 115.989 114.554 0.312 0.000 2.856 48 T HA 0.687 5.038 4.350 0.001 0.000 0.283 48 T C -1.199 173.718 174.700 0.362 0.000 1.008 48 T CA -0.703 61.521 62.100 0.207 0.000 0.997 48 T CB 1.487 70.417 68.868 0.105 0.000 0.992 48 T HN 0.846 nan 8.240 nan 0.000 0.454 49 S N 1.271 117.177 115.700 0.342 0.000 2.537 49 S HA 0.491 4.961 4.470 0.001 0.000 0.271 49 S C -0.074 174.675 174.600 0.247 0.000 1.148 49 S CA -0.674 57.711 58.200 0.308 0.000 0.868 49 S CB 1.267 64.701 63.200 0.391 0.000 1.115 49 S HN 0.757 nan 8.310 nan 0.000 0.461 50 I N 1.865 122.528 120.570 0.155 0.000 3.956 50 I HA 0.260 4.430 4.170 0.001 0.000 0.333 50 I C 0.219 176.403 176.117 0.112 0.000 1.302 50 I CA 0.009 61.381 61.300 0.120 0.000 1.122 50 I CB 0.020 38.064 38.000 0.073 0.000 1.013 50 I HN 0.608 nan 8.210 nan 0.000 0.405 51 D N 1.236 121.703 120.400 0.111 0.000 2.368 51 D HA 0.015 4.655 4.640 0.001 0.000 0.240 51 D C 0.231 176.585 176.300 0.090 0.000 1.169 51 D CA 0.209 54.253 54.000 0.072 0.000 0.906 51 D CB 1.031 41.852 40.800 0.036 0.000 1.187 51 D HN 0.243 nan 8.370 nan 0.000 0.435 52 S N 1.561 117.300 115.700 0.065 0.000 2.572 52 S HA 0.027 4.498 4.470 0.001 0.000 0.279 52 S C 1.176 175.816 174.600 0.067 0.000 1.341 52 S CA -0.437 57.808 58.200 0.075 0.000 1.043 52 S CB 1.328 64.561 63.200 0.055 0.000 0.887 52 S HN 0.560 nan 8.310 nan 0.000 0.516 53 K N 1.865 122.322 120.400 0.095 0.000 2.103 53 K HA -0.145 4.175 4.320 0.001 0.000 0.207 53 K C 2.225 178.858 176.600 0.054 0.000 1.048 53 K CA 1.352 57.681 56.287 0.069 0.000 0.930 53 K CB -0.821 31.761 32.500 0.138 0.000 0.716 53 K HN 0.819 nan 8.250 nan 0.000 0.444 54 A N 0.944 123.800 122.820 0.059 0.000 1.908 54 A HA -0.225 4.095 4.320 0.001 0.000 0.218 54 A C 1.989 179.600 177.584 0.044 0.000 1.181 54 A CA 1.590 53.659 52.037 0.054 0.000 0.627 54 A CB -0.481 18.547 19.000 0.046 0.000 0.818 54 A HN 0.475 nan 8.150 nan 0.000 0.445 55 Q N -0.657 119.161 119.800 0.031 0.000 2.123 55 Q HA 0.003 4.343 4.340 0.001 0.000 0.199 55 Q C 2.066 178.063 176.000 -0.005 0.000 0.966 55 Q CA 1.049 56.861 55.803 0.014 0.000 0.845 55 Q CB -0.247 28.496 28.738 0.008 0.000 0.907 55 Q HN 0.683 nan 8.270 nan 0.000 0.439 56 L N -0.217 120.995 121.223 -0.018 0.000 2.017 56 L HA -0.196 4.144 4.340 0.001 0.000 0.208 56 L C 2.321 179.188 176.870 -0.006 0.000 1.073 56 L CA 0.854 55.655 54.840 -0.065 0.000 0.745 56 L CB -0.484 41.505 42.059 -0.117 0.000 0.894 56 L HN 0.096 nan 8.230 nan 0.000 0.432 57 V N -0.143 119.827 119.914 0.094 0.000 2.343 57 V HA -0.309 3.811 4.120 0.001 0.000 0.247 57 V C 2.485 178.713 176.094 0.223 0.000 1.051 57 V CA 2.070 64.524 62.300 0.256 0.000 1.036 57 V CB -0.488 31.461 31.823 0.211 0.000 0.654 57 V HN 0.517 nan 8.190 nan 0.000 0.451 58 E N 0.173 120.441 120.200 0.113 0.000 2.077 58 E HA -0.252 4.098 4.350 0.001 0.000 0.193 58 E C 2.281 178.918 176.600 0.061 0.000 0.989 58 E CA 1.346 57.800 56.400 0.090 0.000 0.800 58 E CB -0.027 29.705 29.700 0.053 0.000 0.746 58 E HN 0.567 nan 8.360 nan 0.000 0.452 59 K N 0.114 120.515 120.400 0.002 0.000 2.057 59 K HA -0.105 4.215 4.320 0.001 0.000 0.206 59 K C 2.268 178.812 176.600 -0.093 0.000 1.050 59 K CA 1.051 57.306 56.287 -0.054 0.000 0.935 59 K CB -0.046 32.379 32.500 -0.125 0.000 0.715 59 K HN 0.186 nan 8.250 nan 0.000 0.439 60 L N 0.835 121.968 121.223 -0.149 0.000 2.056 60 L HA -0.169 4.172 4.340 0.001 0.000 0.207 60 L C 2.194 179.010 176.870 -0.090 0.000 1.078 60 L CA 1.254 55.879 54.840 -0.358 0.000 0.749 60 L CB -0.289 41.389 42.059 -0.635 0.000 0.901 60 L HN 0.203 nan 8.230 nan 0.000 0.433 61 E N -0.450 119.903 120.200 0.255 0.000 2.058 61 E HA -0.207 4.143 4.350 0.001 0.000 0.194 61 E C 2.095 178.822 176.600 0.211 0.000 0.997 61 E CA 1.898 58.528 56.400 0.384 0.000 0.801 61 E CB -0.127 29.770 29.700 0.327 0.000 0.746 61 E HN 0.426 nan 8.360 nan 0.000 0.450 62 T N 0.829 115.456 114.554 0.122 0.000 2.746 62 T HA -0.159 4.191 4.350 0.001 0.000 0.267 62 T C 1.483 176.227 174.700 0.075 0.000 1.039 62 T CA 1.047 63.196 62.100 0.080 0.000 1.142 62 T CB -0.365 68.537 68.868 0.057 0.000 0.866 62 T HN 0.177 nan 8.240 nan 0.000 0.444 63 F N 1.429 121.314 119.950 -0.108 0.000 2.069 63 F HA -0.089 4.438 4.527 0.000 0.000 0.298 63 F C 1.685 177.473 175.800 -0.020 0.000 1.113 63 F CA 1.233 59.152 58.000 -0.135 0.000 1.214 63 F CB -0.501 38.240 39.000 -0.432 0.000 0.978 63 F HN 0.071 nan 8.300 nan 0.000 0.474 64 F N 0.795 120.749 119.950 0.006 0.000 2.186 64 F HA -0.037 4.490 4.527 0.000 0.000 0.299 64 F C 2.649 178.354 175.800 -0.158 0.000 1.090 64 F CA 0.973 58.915 58.000 -0.096 0.000 1.307 64 F CB -1.693 37.342 39.000 0.058 0.000 1.019 64 F HN 0.086 nan 8.300 nan 0.000 0.489 65 A N -0.270 122.611 122.820 0.101 0.000 1.978 65 A HA -0.123 4.197 4.320 0.001 0.000 0.220 65 A C 2.358 179.875 177.584 -0.111 0.000 1.170 65 A CA 2.086 54.130 52.037 0.011 0.000 0.636 65 A CB -1.082 17.941 19.000 0.037 0.000 0.810 65 A HN 0.215 nan 8.150 nan 0.000 0.448 66 V N -1.433 118.361 119.914 -0.200 0.000 2.426 66 V HA -0.078 4.042 4.120 0.001 0.000 0.242 66 V C 2.206 177.941 176.094 -0.598 0.000 1.036 66 V CA 1.565 63.639 62.300 -0.378 0.000 1.044 66 V CB -0.762 30.796 31.823 -0.441 0.000 0.688 66 V HN 0.666 nan 8.190 nan 0.000 0.462 67 H N -2.003 116.715 119.070 -0.587 0.000 2.516 67 H HA 0.176 4.732 4.556 0.000 0.000 0.284 67 H C -0.083 174.574 175.328 -1.118 0.000 0.999 67 H CA 0.854 56.372 56.048 -0.882 0.000 1.303 67 H CB 0.740 29.753 29.762 -1.248 0.000 1.452 67 H HN 0.430 nan 8.280 nan 0.000 0.530 68 Y N 0.275 120.397 120.300 -0.296 0.000 2.513 68 Y HA 0.243 4.793 4.550 0.000 0.000 0.341 68 Y C -2.050 173.411 175.900 -0.731 0.000 1.075 68 Y CA -2.209 55.515 58.100 -0.628 0.000 1.190 68 Y CB 1.135 39.263 38.460 -0.554 0.000 1.111 68 Y HN 0.028 nan 8.280 nan 0.000 0.644 69 P HA -0.133 nan 4.420 nan 0.000 0.230 69 P C 1.164 178.401 177.300 -0.105 0.000 1.158 69 P CA 1.070 64.071 63.100 -0.165 0.000 0.769 69 P CB -0.222 31.439 31.700 -0.066 0.000 0.807 70 F N -1.707 118.284 119.950 0.067 0.000 2.748 70 F HA 0.190 4.717 4.527 0.001 0.000 0.299 70 F C 0.935 176.734 175.800 -0.000 0.000 1.154 70 F CA -0.432 57.589 58.000 0.035 0.000 1.446 70 F CB -1.392 37.629 39.000 0.036 0.000 1.112 70 F HN -0.265 nan 8.300 nan 0.000 0.584 71 I N 2.255 122.681 120.570 -0.240 0.000 2.278 71 I HA 0.105 4.275 4.170 0.001 0.000 0.296 71 I C 0.463 176.519 176.117 -0.101 0.000 1.121 71 I CA 0.310 61.470 61.300 -0.234 0.000 1.267 71 I CB 0.605 38.191 38.000 -0.690 0.000 1.447 71 I HN 0.289 nan 8.210 nan 0.000 0.509 72 Q N 3.521 123.319 119.800 -0.005 0.000 2.217 72 Q HA 0.154 4.494 4.340 0.001 0.000 0.217 72 Q C 0.023 176.071 176.000 0.081 0.000 0.844 72 Q CA -0.136 55.704 55.803 0.062 0.000 0.957 72 Q CB 0.870 29.646 28.738 0.062 0.000 1.127 72 Q HN 0.774 nan 8.270 nan 0.000 0.503 73 S N -0.273 115.458 115.700 0.052 0.000 2.570 73 S HA 0.778 5.248 4.470 0.001 0.000 0.270 73 S C -1.037 173.636 174.600 0.123 0.000 1.149 73 S CA -0.936 57.291 58.200 0.045 0.000 0.837 73 S CB 1.410 64.629 63.200 0.031 0.000 1.124 73 S HN 0.236 nan 8.310 nan 0.000 0.465 74 F N -1.458 118.532 119.950 0.067 0.000 2.693 74 F HA 0.839 5.366 4.527 0.001 0.000 0.309 74 F C -0.939 174.923 175.800 0.104 0.000 1.129 74 F CA -0.953 57.079 58.000 0.053 0.000 0.948 74 F CB 1.120 40.166 39.000 0.077 0.000 1.315 74 F HN 0.530 nan 8.300 nan 0.000 0.447 75 S N 2.167 118.045 115.700 0.298 0.000 2.489 75 S HA 0.744 5.214 4.470 0.001 0.000 0.291 75 S C -1.313 173.468 174.600 0.302 0.000 1.151 75 S CA -0.523 57.817 58.200 0.233 0.000 1.082 75 S CB 1.519 64.801 63.200 0.136 0.000 1.019 75 S HN 0.718 nan 8.310 nan 0.000 0.492 76 L N 4.661 126.064 121.223 0.300 0.000 2.441 76 L HA 0.725 5.065 4.340 0.001 0.000 0.270 76 L C -1.549 175.480 176.870 0.265 0.000 0.973 76 L CA -0.489 54.526 54.840 0.291 0.000 0.842 76 L CB 1.114 43.398 42.059 0.376 0.000 1.239 76 L HN 0.683 nan 8.230 nan 0.000 0.406 77 L N 2.339 123.709 121.223 0.245 0.000 2.424 77 L HA 0.972 5.312 4.340 0.001 0.000 0.258 77 L C -0.230 176.747 176.870 0.178 0.000 0.995 77 L CA -0.546 54.441 54.840 0.245 0.000 0.821 77 L CB 1.934 44.135 42.059 0.236 0.000 1.383 77 L HN 0.528 nan 8.230 nan 0.000 0.410 78 S N 0.843 116.580 115.700 0.062 0.000 2.713 78 S HA 0.483 4.953 4.470 0.001 0.000 0.283 78 S C 0.843 175.386 174.600 -0.095 0.000 1.161 78 S CA -0.431 57.634 58.200 -0.225 0.000 0.999 78 S CB 1.467 64.471 63.200 -0.327 0.000 1.039 78 S HN 0.924 nan 8.310 nan 0.000 0.548 79 L N 1.002 122.124 121.223 -0.169 0.000 2.042 79 L HA -0.068 4.272 4.340 0.001 0.000 0.210 79 L C 2.533 179.405 176.870 0.002 0.000 1.076 79 L CA 2.458 57.257 54.840 -0.069 0.000 0.749 79 L CB -1.140 40.851 42.059 -0.114 0.000 0.893 79 L HN 1.033 nan 8.230 nan 0.000 0.432 80 E N -0.781 119.394 120.200 -0.042 0.000 2.058 80 E HA -0.280 4.070 4.350 0.001 0.000 0.194 80 E C 1.765 178.386 176.600 0.034 0.000 0.997 80 E CA 1.698 58.094 56.400 -0.007 0.000 0.801 80 E CB -0.124 29.561 29.700 -0.025 0.000 0.746 80 E HN 0.582 nan 8.360 nan 0.000 0.450 81 D N -0.216 120.217 120.400 0.054 0.000 2.104 81 D HA -0.177 4.463 4.640 0.001 0.000 0.194 81 D C 1.667 178.026 176.300 0.099 0.000 0.994 81 D CA 0.918 54.973 54.000 0.092 0.000 0.830 81 D CB -0.426 40.457 40.800 0.138 0.000 0.959 81 D HN 0.221 nan 8.370 nan 0.000 0.452 82 F N 1.629 121.570 119.950 -0.016 0.000 2.146 82 F HA -0.090 4.437 4.527 0.001 0.000 0.298 82 F C 2.264 178.038 175.800 -0.044 0.000 1.096 82 F CA 1.226 59.197 58.000 -0.049 0.000 1.275 82 F CB 0.082 39.023 39.000 -0.099 0.000 1.008 82 F HN -0.092 nan 8.300 nan 0.000 0.480 83 E N -0.146 120.117 120.200 0.105 0.000 2.110 83 E HA -0.198 4.153 4.350 0.001 0.000 0.193 83 E C 2.337 178.925 176.600 -0.020 0.000 0.988 83 E CA 0.885 57.308 56.400 0.038 0.000 0.804 83 E CB -0.351 29.375 29.700 0.043 0.000 0.745 83 E HN 0.466 nan 8.360 nan 0.000 0.458 84 A N 1.329 124.141 122.820 -0.013 0.000 1.902 84 A HA -0.247 4.074 4.320 0.001 0.000 0.217 84 A C 2.042 179.603 177.584 -0.037 0.000 1.181 84 A CA 1.667 53.697 52.037 -0.011 0.000 0.623 84 A CB -0.383 18.626 19.000 0.015 0.000 0.818 84 A HN 0.118 nan 8.150 nan 0.000 0.443 85 E N 0.219 120.362 120.200 -0.096 0.000 2.058 85 E HA -0.140 4.211 4.350 0.001 0.000 0.194 85 E C 1.774 178.306 176.600 -0.113 0.000 0.997 85 E CA 1.213 57.542 56.400 -0.118 0.000 0.801 85 E CB -0.404 29.111 29.700 -0.307 0.000 0.746 85 E HN 0.603 nan 8.360 nan 0.000 0.450 86 L N 0.726 121.842 121.223 -0.178 0.000 2.353 86 L HA -0.128 4.212 4.340 0.001 0.000 0.220 86 L C 1.694 178.525 176.870 -0.064 0.000 1.133 86 L CA 0.773 55.557 54.840 -0.093 0.000 0.798 86 L CB -0.309 41.719 42.059 -0.050 0.000 0.922 86 L HN 0.105 nan 8.230 nan 0.000 0.445 87 E N -0.058 120.106 120.200 -0.059 0.000 2.481 87 E HA 0.026 4.376 4.350 0.001 0.000 0.195 87 E C 0.346 176.899 176.600 -0.078 0.000 1.047 87 E CA 0.368 56.737 56.400 -0.053 0.000 0.867 87 E CB 0.088 29.770 29.700 -0.030 0.000 0.858 87 E HN 0.510 nan 8.360 nan 0.000 0.513 88 N N 0.531 119.168 118.700 -0.105 0.000 2.588 88 N HA 0.151 4.892 4.740 0.001 0.000 0.298 88 N C -0.427 174.873 175.510 -0.350 0.000 1.718 88 N CA -0.028 52.929 53.050 -0.154 0.000 0.888 88 N CB 1.238 39.705 38.487 -0.033 0.000 1.389 88 N HN 0.017 nan 8.380 nan 0.000 0.491 89 L N 1.525 122.493 121.223 -0.425 0.000 2.349 89 L HA 0.396 4.736 4.340 0.001 0.000 0.275 89 L C -1.865 174.473 176.870 -0.887 0.000 1.115 89 L CA -1.454 52.922 54.840 -0.774 0.000 0.820 89 L CB 0.101 41.887 42.059 -0.454 0.000 1.135 89 L HN -0.182 nan 8.230 nan 0.000 0.445 90 P HA 0.023 nan 4.420 nan 0.000 0.269 90 P C 0.167 176.985 177.300 -0.804 0.000 1.209 90 P CA -0.132 62.230 63.100 -1.230 0.000 0.776 90 P CB 0.858 31.364 31.700 -1.989 0.000 0.876 91 A N 3.302 125.832 122.820 -0.484 0.000 1.972 91 A HA -0.134 4.186 4.320 0.001 0.000 0.219 91 A C 1.695 179.225 177.584 -0.090 0.000 1.169 91 A CA 1.137 53.051 52.037 -0.205 0.000 0.635 91 A CB -1.273 17.686 19.000 -0.069 0.000 0.810 91 A HN 0.843 nan 8.150 nan 0.000 0.446 92 W N -2.223 119.072 121.300 -0.007 0.000 2.800 92 W HA -0.056 4.604 4.660 0.000 0.000 0.249 92 W C 1.761 178.322 176.519 0.071 0.000 1.294 92 W CA 0.069 57.445 57.345 0.052 0.000 1.402 92 W CB -0.917 28.600 29.460 0.096 0.000 1.126 92 W HN 0.597 nan 8.180 nan 0.000 0.652 93 W N 2.629 123.626 121.300 -0.506 0.000 2.421 93 W HA -0.121 4.539 4.660 0.000 0.000 0.270 93 W C 0.653 177.084 176.519 -0.147 0.000 1.233 93 W CA 1.546 58.642 57.345 -0.415 0.000 1.226 93 W CB -0.171 28.818 29.460 -0.785 0.000 1.121 93 W HN -0.187 nan 8.180 nan 0.000 0.579 94 S N 0.548 116.220 115.700 -0.048 0.000 2.597 94 S HA 0.194 4.665 4.470 0.001 0.000 0.224 94 S C 0.285 174.865 174.600 -0.033 0.000 0.955 94 S CA -0.185 57.970 58.200 -0.075 0.000 0.933 94 S CB 0.212 63.395 63.200 -0.028 0.000 0.788 94 S HN 0.132 nan 8.310 nan 0.000 0.488 95 R N 1.078 121.591 120.500 0.021 0.000 2.691 95 R HA 0.307 4.648 4.340 0.001 0.000 0.259 95 R C -0.633 175.685 176.300 0.029 0.000 1.048 95 R CA -0.748 55.386 56.100 0.057 0.000 1.086 95 R CB 0.380 30.767 30.300 0.144 0.000 1.166 95 R HN -0.074 nan 8.270 nan 0.000 0.526 96 D N 1.553 121.978 120.400 0.040 0.000 2.994 96 D HA 0.117 4.758 4.640 0.001 0.000 0.240 96 D C -0.634 175.692 176.300 0.044 0.000 1.195 96 D CA -0.225 53.786 54.000 0.019 0.000 0.957 96 D CB -0.276 40.535 40.800 0.018 0.000 1.105 96 D HN 0.126 nan 8.370 nan 0.000 0.477 97 L N 0.787 122.034 121.223 0.040 0.000 2.452 97 L HA 0.300 4.640 4.340 0.001 0.000 0.267 97 L C 1.848 178.710 176.870 -0.013 0.000 1.188 97 L CA -0.013 54.848 54.840 0.035 0.000 0.821 97 L CB 0.656 42.678 42.059 -0.062 0.000 1.102 97 L HN 0.215 nan 8.230 nan 0.000 0.470 98 A N 2.949 125.769 122.820 -0.001 0.000 1.902 98 A HA -0.027 4.293 4.320 0.001 0.000 0.217 98 A C 0.892 178.428 177.584 -0.079 0.000 1.181 98 A CA 1.318 53.337 52.037 -0.029 0.000 0.623 98 A CB -0.134 18.860 19.000 -0.010 0.000 0.818 98 A HN 0.659 nan 8.150 nan 0.000 0.443 99 R N -1.082 119.361 120.500 -0.095 0.000 2.604 99 R HA 0.542 4.883 4.340 0.001 0.000 0.281 99 R C -1.568 174.663 176.300 -0.114 0.000 1.020 99 R CA -0.508 55.518 56.100 -0.123 0.000 0.899 99 R CB 1.948 32.148 30.300 -0.166 0.000 1.205 99 R HN 0.152 nan 8.270 nan 0.000 0.450 100 K N 2.033 122.368 120.400 -0.108 0.000 2.507 100 K HA 0.372 4.692 4.320 0.001 0.000 0.252 100 K C -1.393 175.237 176.600 0.051 0.000 0.943 100 K CA -0.781 55.472 56.287 -0.056 0.000 0.808 100 K CB 2.259 34.550 32.500 -0.349 0.000 1.142 100 K HN 0.456 nan 8.250 nan 0.000 0.426 101 D N 1.725 122.275 120.400 0.250 0.000 2.527 101 D HA 0.319 4.959 4.640 0.001 0.000 0.233 101 D C -1.278 175.337 176.300 0.524 0.000 1.063 101 D CA -0.448 53.750 54.000 0.329 0.000 0.880 101 D CB 2.029 42.919 40.800 0.149 0.000 1.457 101 D HN 0.231 nan 8.370 nan 0.000 0.475 102 F N 1.357 121.458 119.950 0.252 0.000 2.467 102 F HA 0.366 4.893 4.527 0.000 0.000 0.336 102 F C -1.031 174.733 175.800 -0.060 0.000 1.123 102 F CA -0.848 57.085 58.000 -0.112 0.000 0.964 102 F CB 0.973 39.723 39.000 -0.417 0.000 1.136 102 F HN 0.069 nan 8.300 nan 0.000 0.447 103 L N 7.533 128.432 121.223 -0.541 0.000 2.287 103 L HA 0.311 4.651 4.340 0.001 0.000 0.280 103 L C -0.801 175.788 176.870 -0.468 0.000 1.055 103 L CA -0.069 54.638 54.840 -0.222 0.000 0.863 103 L CB -0.328 41.730 42.059 -0.003 0.000 1.245 103 L HN 0.400 nan 8.230 nan 0.000 0.432 104 F N 2.341 122.270 119.950 -0.035 0.000 2.456 104 F HA 0.237 4.764 4.527 0.001 0.000 0.358 104 F C 0.516 176.348 175.800 0.053 0.000 1.095 104 F CA -0.027 58.001 58.000 0.047 0.000 1.216 104 F CB 0.196 39.357 39.000 0.270 0.000 1.125 104 F HN 0.266 nan 8.300 nan 0.000 0.549 105 Y N 0.945 121.393 120.300 0.248 0.000 2.511 105 Y HA 0.226 4.776 4.550 0.000 0.000 0.347 105 Y C 1.002 177.011 175.900 0.181 0.000 1.257 105 Y CA -1.068 57.124 58.100 0.154 0.000 1.469 105 Y CB 0.002 38.517 38.460 0.092 0.000 1.353 105 Y HN 0.569 nan 8.280 nan 0.000 0.617 106 T N -1.105 113.621 114.554 0.286 0.000 2.949 106 T HA 0.384 4.734 4.350 0.001 0.000 0.287 106 T C -0.394 174.329 174.700 0.037 0.000 1.034 106 T CA -1.309 60.874 62.100 0.139 0.000 1.018 106 T CB 1.415 70.344 68.868 0.101 0.000 1.135 106 T HN 0.343 nan 8.240 nan 0.000 0.532 107 E N 0.456 120.587 120.200 -0.115 0.000 2.417 107 E HA 0.355 4.705 4.350 0.001 0.000 0.261 107 E C 1.383 177.908 176.600 -0.126 0.000 1.000 107 E CA 1.338 57.650 56.400 -0.147 0.000 0.919 107 E CB 0.552 30.049 29.700 -0.337 0.000 0.955 107 E HN 1.154 nan 8.360 nan 0.000 0.455 108 G N 2.401 111.160 108.800 -0.070 0.000 2.195 108 G HA2 -0.297 3.664 3.960 0.001 0.000 0.246 108 G HA3 -0.297 3.664 3.960 0.001 0.000 0.246 108 G C 0.144 174.999 174.900 -0.074 0.000 0.984 108 G CA 0.225 45.285 45.100 -0.067 0.000 0.633 108 G HN 0.432 nan 8.290 nan 0.000 0.525 109 L N 1.814 122.996 121.223 -0.067 0.000 2.453 109 L HA 0.568 4.909 4.340 0.001 0.000 0.272 109 L C 0.262 177.044 176.870 -0.145 0.000 1.182 109 L CA -0.439 54.346 54.840 -0.091 0.000 0.858 109 L CB 0.959 42.985 42.059 -0.055 0.000 1.120 109 L HN 0.157 nan 8.230 nan 0.000 0.474 110 D N 3.777 124.090 120.400 -0.145 0.000 2.435 110 D HA 0.046 4.686 4.640 0.001 0.000 0.230 110 D C 1.066 177.221 176.300 -0.242 0.000 1.215 110 D CA 0.013 53.917 54.000 -0.159 0.000 0.947 110 D CB 0.631 41.363 40.800 -0.114 0.000 1.048 110 D HN 0.432 nan 8.370 nan 0.000 0.512 111 V N 3.410 123.120 119.914 -0.341 0.000 2.407 111 V HA -0.227 3.893 4.120 0.001 0.000 0.248 111 V C 1.724 177.586 176.094 -0.387 0.000 1.055 111 V CA 1.553 63.533 62.300 -0.533 0.000 1.049 111 V CB -0.282 31.125 31.823 -0.694 0.000 0.662 111 V HN 0.470 nan 8.190 nan 0.000 0.455 112 D N -0.530 119.706 120.400 -0.273 0.000 2.144 112 D HA -0.186 4.454 4.640 0.001 0.000 0.199 112 D C 2.196 178.379 176.300 -0.196 0.000 0.984 112 D CA 1.289 55.150 54.000 -0.231 0.000 0.834 112 D CB -0.186 40.514 40.800 -0.168 0.000 0.955 112 D HN 0.450 nan 8.370 nan 0.000 0.465 113 Q N 0.551 120.257 119.800 -0.157 0.000 2.079 113 Q HA -0.076 4.264 4.340 0.001 0.000 0.200 113 Q C 1.977 177.924 176.000 -0.089 0.000 0.974 113 Q CA 0.977 56.724 55.803 -0.093 0.000 0.840 113 Q CB -0.306 28.401 28.738 -0.051 0.000 0.898 113 Q HN 0.108 nan 8.270 nan 0.000 0.430 114 V N 0.462 120.259 119.914 -0.195 0.000 2.343 114 V HA -0.264 3.857 4.120 0.001 0.000 0.247 114 V C 2.253 178.223 176.094 -0.206 0.000 1.051 114 V CA 1.866 63.967 62.300 -0.332 0.000 1.036 114 V CB -0.558 30.918 31.823 -0.578 0.000 0.654 114 V HN 0.394 nan 8.190 nan 0.000 0.451 115 I N 0.375 120.772 120.570 -0.290 0.000 2.226 115 I HA -0.249 3.921 4.170 0.001 0.000 0.245 115 I C 2.660 178.647 176.117 -0.216 0.000 1.100 115 I CA 1.540 62.562 61.300 -0.462 0.000 1.374 115 I CB -0.576 36.970 38.000 -0.758 0.000 1.057 115 I HN 0.297 nan 8.210 nan 0.000 0.413 116 A N 0.222 122.954 122.820 -0.147 0.000 1.902 116 A HA -0.191 4.129 4.320 0.001 0.000 0.217 116 A C 2.380 179.981 177.584 0.028 0.000 1.181 116 A CA 2.382 54.382 52.037 -0.062 0.000 0.623 116 A CB -1.041 17.926 19.000 -0.056 0.000 0.818 116 A HN 0.374 nan 8.150 nan 0.000 0.443 117 T N -0.342 114.264 114.554 0.088 0.000 2.708 117 T HA -0.114 4.236 4.350 0.001 0.000 0.266 117 T C 1.887 176.736 174.700 0.249 0.000 1.037 117 T CA 1.617 63.832 62.100 0.191 0.000 1.146 117 T CB -0.426 68.646 68.868 0.340 0.000 0.865 117 T HN 0.146 nan 8.240 nan 0.000 0.435 118 V N 1.501 121.598 119.914 0.306 0.000 2.343 118 V HA -0.156 3.964 4.120 0.001 0.000 0.247 118 V C 2.426 178.656 176.094 0.228 0.000 1.051 118 V CA 1.642 64.148 62.300 0.345 0.000 1.036 118 V CB -0.580 31.480 31.823 0.396 0.000 0.654 118 V HN 0.548 nan 8.190 nan 0.000 0.451 119 E N 0.476 120.790 120.200 0.191 0.000 2.268 119 E HA -0.160 4.190 4.350 0.001 0.000 0.195 119 E C 2.251 178.901 176.600 0.083 0.000 0.995 119 E CA 1.304 57.780 56.400 0.128 0.000 0.836 119 E CB -0.152 29.587 29.700 0.065 0.000 0.763 119 E HN 0.758 nan 8.360 nan 0.000 0.491 120 S N 0.236 115.982 115.700 0.078 0.000 2.515 120 S HA -0.018 4.452 4.470 0.001 0.000 0.231 120 S C 0.894 175.512 174.600 0.030 0.000 0.987 120 S CA 0.025 58.249 58.200 0.041 0.000 0.936 120 S CB -0.230 62.984 63.200 0.024 0.000 0.766 120 S HN 0.048 nan 8.310 nan 0.000 0.528 121 L N 1.964 123.236 121.223 0.080 0.000 2.349 121 L HA 0.378 4.718 4.340 0.001 0.000 0.275 121 L C 0.544 177.492 176.870 0.129 0.000 1.115 121 L CA -0.336 54.559 54.840 0.092 0.000 0.820 121 L CB 0.666 42.883 42.059 0.264 0.000 1.135 121 L HN 0.287 nan 8.230 nan 0.000 0.445 122 E N 3.938 124.222 120.200 0.141 0.000 2.070 122 E HA 0.249 4.599 4.350 0.001 0.000 0.282 122 E C -0.735 176.001 176.600 0.227 0.000 1.104 122 E CA -0.495 56.000 56.400 0.158 0.000 0.876 122 E CB 0.550 30.327 29.700 0.129 0.000 1.055 122 E HN 0.433 nan 8.360 nan 0.000 0.401 123 L N 4.538 125.865 121.223 0.174 0.000 2.439 123 L HA 0.153 4.493 4.340 0.001 0.000 0.269 123 L C 1.140 178.096 176.870 0.144 0.000 1.179 123 L CA -0.166 54.782 54.840 0.180 0.000 0.828 123 L CB 0.472 42.598 42.059 0.112 0.000 1.106 123 L HN 0.548 nan 8.230 nan 0.000 0.467 124 K N 0.808 121.297 120.400 0.149 0.000 4.563 124 K HA 0.161 4.481 4.320 0.001 0.000 0.275 124 K C -0.460 176.221 176.600 0.134 0.000 1.045 124 K CA -0.360 55.995 56.287 0.114 0.000 1.901 124 K CB -0.165 32.388 32.500 0.088 0.000 3.095 124 K HN 0.401 nan 8.250 nan 0.000 0.770 125 D N 2.594 123.081 120.400 0.144 0.000 2.741 125 D HA 0.069 4.709 4.640 0.001 0.000 0.233 125 D C -0.853 175.641 176.300 0.325 0.000 1.160 125 D CA 0.087 54.226 54.000 0.232 0.000 1.003 125 D CB -0.339 40.573 40.800 0.187 0.000 1.064 125 D HN 0.324 nan 8.370 nan 0.000 0.503 126 E N -0.647 119.721 120.200 0.279 0.000 2.416 126 E HA 0.491 4.841 4.350 0.001 0.000 0.280 126 E C -1.397 175.176 176.600 -0.045 0.000 1.055 126 E CA -1.079 55.348 56.400 0.045 0.000 0.825 126 E CB 1.179 31.014 29.700 0.226 0.000 1.312 126 E HN -0.051 nan 8.360 nan 0.000 0.452 127 V N -1.263 118.417 119.914 -0.389 0.000 3.007 127 V HA 0.868 4.988 4.120 0.001 0.000 0.311 127 V C -0.845 174.904 176.094 -0.574 0.000 1.120 127 V CA -0.944 61.046 62.300 -0.517 0.000 0.980 127 V CB 1.201 32.506 31.823 -0.863 0.000 1.033 127 V HN 0.838 nan 8.190 nan 0.000 0.429 128 L N 0.745 121.720 121.223 -0.412 0.000 2.415 128 L HA 0.911 5.252 4.340 0.001 0.000 0.256 128 L C -1.275 175.583 176.870 -0.020 0.000 1.010 128 L CA -0.870 53.779 54.840 -0.319 0.000 0.826 128 L CB 2.006 43.424 42.059 -1.069 0.000 1.405 128 L HN 0.881 nan 8.230 nan 0.000 0.410 129 Y N 1.021 121.282 120.300 -0.065 0.000 2.433 129 Y HA 0.692 5.243 4.550 0.000 0.000 0.337 129 Y C -1.634 174.176 175.900 -0.150 0.000 1.026 129 Y CA -0.911 57.162 58.100 -0.045 0.000 1.037 129 Y CB 1.831 40.358 38.460 0.112 0.000 1.245 129 Y HN 0.568 nan 8.280 nan 0.000 0.443 130 F N 5.150 124.837 119.950 -0.438 0.000 2.404 130 F HA 0.487 5.014 4.527 0.000 0.000 0.359 130 F C 0.989 176.686 175.800 -0.172 0.000 1.134 130 F CA 0.069 57.914 58.000 -0.257 0.000 1.160 130 F CB 0.474 39.334 39.000 -0.233 0.000 1.186 130 F HN 0.617 nan 8.300 nan 0.000 0.526 131 G N 2.259 111.176 108.800 0.194 0.000 2.531 131 G HA2 0.209 4.169 3.960 0.001 0.000 0.281 131 G HA3 0.209 4.169 3.960 0.001 0.000 0.281 131 G C 0.766 175.791 174.900 0.209 0.000 1.382 131 G CA -0.452 44.841 45.100 0.321 0.000 1.045 131 G HN 0.505 nan 8.290 nan 0.000 0.533 132 K N -1.194 119.329 120.400 0.205 0.000 2.116 132 K HA 0.186 4.506 4.320 0.001 0.000 0.203 132 K C 2.130 178.877 176.600 0.245 0.000 1.052 132 K CA 1.098 57.506 56.287 0.202 0.000 0.952 132 K CB -0.357 32.236 32.500 0.155 0.000 0.729 132 K HN 0.333 nan 8.250 nan 0.000 0.446 133 L N -0.765 120.566 121.223 0.179 0.000 2.585 133 L HA 0.339 4.679 4.340 0.001 0.000 0.226 133 L C 0.845 177.621 176.870 -0.156 0.000 1.113 133 L CA 0.001 54.975 54.840 0.223 0.000 0.876 133 L CB 0.582 42.840 42.059 0.332 0.000 1.072 133 L HN 0.374 nan 8.230 nan 0.000 0.468 134 G N -0.135 108.228 108.800 -0.728 0.000 2.336 134 G HA2 0.278 4.239 3.960 0.001 0.000 0.286 134 G HA3 0.278 4.239 3.960 0.001 0.000 0.286 134 G C -1.668 172.362 174.900 -1.449 0.000 1.269 134 G CA -0.789 43.269 45.100 -1.738 0.000 0.873 134 G HN -0.124 nan 8.290 nan 0.000 0.494 135 I N 0.821 120.493 120.570 -1.496 0.000 2.362 135 I HA 0.413 4.583 4.170 0.001 0.000 0.289 135 I C -0.688 174.884 176.117 -0.909 0.000 0.994 135 I CA -0.520 60.280 61.300 -0.834 0.000 1.158 135 I CB 1.407 39.199 38.000 -0.347 0.000 1.315 135 I HN 0.247 nan 8.210 nan 0.000 0.451 136 F N 5.531 125.229 119.950 -0.419 0.000 2.456 136 F HA 0.225 4.752 4.527 0.001 0.000 0.358 136 F C -0.094 175.883 175.800 0.295 0.000 1.095 136 F CA 0.019 57.917 58.000 -0.169 0.000 1.216 136 F CB 0.701 39.454 39.000 -0.412 0.000 1.125 136 F HN 0.461 nan 8.300 nan 0.000 0.549 137 W N 3.703 125.267 121.300 0.440 0.000 2.802 137 W HA 0.554 5.215 4.660 0.001 0.000 0.331 137 W C -0.829 175.778 176.519 0.147 0.000 1.021 137 W CA -1.580 55.906 57.345 0.236 0.000 1.259 137 W CB 1.755 31.279 29.460 0.107 0.000 1.323 137 W HN 0.591 nan 8.180 nan 0.000 0.432 138 G N 3.919 112.904 108.800 0.308 0.000 2.388 138 G HA2 0.616 4.576 3.960 0.001 0.000 0.330 138 G HA3 0.616 4.576 3.960 0.001 0.000 0.330 138 G C -1.381 173.351 174.900 -0.281 0.000 1.142 138 G CA -0.599 44.476 45.100 -0.041 0.000 0.908 138 G HN 0.139 nan 8.290 nan 0.000 0.473 139 K N 1.535 121.779 120.400 -0.259 0.000 2.323 139 K HA 0.456 4.776 4.320 0.001 0.000 0.259 139 K C -0.002 176.481 176.600 -0.195 0.000 0.947 139 K CA -0.761 55.415 56.287 -0.185 0.000 0.819 139 K CB 1.695 34.227 32.500 0.054 0.000 1.109 139 K HN 0.353 nan 8.250 nan 0.000 0.429 140 F N -0.283 119.682 119.950 0.026 0.000 2.259 140 F HA 0.041 4.569 4.527 0.001 0.000 0.298 140 F C 1.033 176.844 175.800 0.018 0.000 1.088 140 F CA 0.464 58.468 58.000 0.007 0.000 1.358 140 F CB 0.404 39.396 39.000 -0.014 0.000 1.040 140 F HN 0.373 nan 8.300 nan 0.000 0.505 141 S N -0.947 114.876 115.700 0.205 0.000 2.536 141 S HA 0.246 4.716 4.470 0.001 0.000 0.271 141 S C 0.607 175.274 174.600 0.111 0.000 1.134 141 S CA -0.723 57.557 58.200 0.132 0.000 0.897 141 S CB 1.200 64.473 63.200 0.122 0.000 1.094 141 S HN 0.021 nan 8.310 nan 0.000 0.473 142 E N 2.135 122.367 120.200 0.053 0.000 2.153 142 E HA -0.122 4.228 4.350 0.001 0.000 0.194 142 E C 1.391 178.027 176.600 0.060 0.000 0.988 142 E CA 1.042 57.459 56.400 0.030 0.000 0.811 142 E CB 0.009 29.695 29.700 -0.024 0.000 0.746 142 E HN 0.647 nan 8.360 nan 0.000 0.466 143 E N 0.593 120.824 120.200 0.052 0.000 2.070 143 E HA -0.143 4.207 4.350 0.001 0.000 0.197 143 E C 2.010 178.642 176.600 0.054 0.000 1.004 143 E CA 1.678 58.104 56.400 0.042 0.000 0.805 143 E CB -0.214 29.506 29.700 0.034 0.000 0.744 143 E HN 0.267 nan 8.360 nan 0.000 0.451 144 S N -0.777 114.969 115.700 0.077 0.000 2.556 144 S HA 0.006 4.476 4.470 0.001 0.000 0.216 144 S C 1.737 176.375 174.600 0.064 0.000 0.970 144 S CA -0.312 57.927 58.200 0.065 0.000 0.912 144 S CB -0.261 62.984 63.200 0.076 0.000 0.790 144 S HN 0.255 nan 8.310 nan 0.000 0.504 145 Y N 3.935 124.216 120.300 -0.031 0.000 2.165 145 Y HA -0.196 4.354 4.550 0.001 0.000 0.286 145 Y C 2.473 178.307 175.900 -0.111 0.000 1.155 145 Y CA 1.779 59.844 58.100 -0.058 0.000 1.164 145 Y CB -0.588 37.818 38.460 -0.091 0.000 0.978 145 Y HN 0.484 nan 8.280 nan 0.000 0.513 146 S N -0.767 114.827 115.700 -0.176 0.000 2.507 146 S HA -0.101 4.369 4.470 0.001 0.000 0.235 146 S C 1.457 175.991 174.600 -0.109 0.000 0.988 146 S CA 0.972 58.982 58.200 -0.317 0.000 0.944 146 S CB -0.379 62.719 63.200 -0.169 0.000 0.762 146 S HN 0.547 nan 8.310 nan 0.000 0.526 147 K N 1.864 122.205 120.400 -0.098 0.000 2.374 147 K HA 0.107 4.427 4.320 0.001 0.000 0.196 147 K C 0.540 177.090 176.600 -0.084 0.000 1.023 147 K CA 0.336 56.587 56.287 -0.061 0.000 1.103 147 K CB 0.402 32.892 32.500 -0.016 0.000 0.848 147 K HN 0.617 nan 8.250 nan 0.000 0.528 148 T N -2.179 112.289 114.554 -0.142 0.000 2.899 148 T HA 0.283 4.633 4.350 0.001 0.000 0.295 148 T C 1.399 176.024 174.700 -0.126 0.000 1.033 148 T CA -0.313 61.737 62.100 -0.083 0.000 1.084 148 T CB 1.752 70.556 68.868 -0.107 0.000 0.979 148 T HN 0.050 nan 8.240 nan 0.000 0.532 149 A N 1.321 124.174 122.820 0.056 0.000 1.933 149 A HA -0.027 4.293 4.320 0.001 0.000 0.218 149 A C 1.980 179.594 177.584 0.051 0.000 1.175 149 A CA 1.394 53.493 52.037 0.104 0.000 0.628 149 A CB -1.450 17.871 19.000 0.536 0.000 0.814 149 A HN 0.994 nan 8.150 nan 0.000 0.444 150 Y N -0.081 120.155 120.300 -0.106 0.000 2.081 150 Y HA -0.345 4.205 4.550 0.000 0.000 0.280 150 Y C 2.467 178.134 175.900 -0.388 0.000 1.163 150 Y CA 2.700 60.459 58.100 -0.568 0.000 1.135 150 Y CB -0.529 37.392 38.460 -0.898 0.000 0.970 150 Y HN 0.606 nan 8.280 nan 0.000 0.498 151 H N -0.212 118.632 119.070 -0.376 0.000 2.326 151 H HA -0.044 4.512 4.556 0.000 0.000 0.301 151 H C 2.026 177.126 175.328 -0.380 0.000 1.081 151 H CA 2.223 58.024 56.048 -0.412 0.000 1.334 151 H CB -0.095 29.289 29.762 -0.629 0.000 1.385 151 H HN 0.266 nan 8.280 nan 0.000 0.504 152 K N -0.947 119.096 120.400 -0.595 0.000 2.217 152 K HA -0.077 4.244 4.320 0.001 0.000 0.202 152 K C 0.778 177.027 176.600 -0.586 0.000 1.051 152 K CA 1.219 57.062 56.287 -0.738 0.000 0.952 152 K CB 0.268 32.165 32.500 -1.006 0.000 0.736 152 K HN 0.396 nan 8.250 nan 0.000 0.453 153 Y N -1.265 118.914 120.300 -0.201 0.000 2.432 153 Y HA 0.135 4.685 4.550 0.001 0.000 0.252 153 Y C 1.415 177.188 175.900 -0.213 0.000 1.097 153 Y CA -0.759 57.249 58.100 -0.154 0.000 1.250 153 Y CB -0.126 38.314 38.460 -0.033 0.000 1.245 153 Y HN -0.133 nan 8.280 nan 0.000 0.522 154 L N 0.462 121.566 121.223 -0.198 0.000 2.042 154 L HA -0.161 4.179 4.340 0.001 0.000 0.210 154 L C 1.867 178.509 176.870 -0.378 0.000 1.076 154 L CA 1.806 56.490 54.840 -0.259 0.000 0.749 154 L CB -0.783 41.042 42.059 -0.391 0.000 0.893 154 L HN 0.232 nan 8.230 nan 0.000 0.432 155 L N -1.087 119.838 121.223 -0.496 0.000 2.450 155 L HA -0.200 4.140 4.340 0.001 0.000 0.224 155 L C 2.089 178.737 176.870 -0.370 0.000 1.149 155 L CA 0.879 55.342 54.840 -0.629 0.000 0.816 155 L CB -0.422 41.329 42.059 -0.513 0.000 0.932 155 L HN 0.268 nan 8.230 nan 0.000 0.449 156 K N -0.239 120.022 120.400 -0.231 0.000 2.400 156 K HA 0.049 4.369 4.320 0.001 0.000 0.194 156 K C 0.485 177.002 176.600 -0.137 0.000 1.033 156 K CA 0.091 56.296 56.287 -0.137 0.000 1.021 156 K CB 0.238 32.705 32.500 -0.055 0.000 0.808 156 K HN 0.205 nan 8.250 nan 0.000 0.505 157 V N -0.942 118.843 119.914 -0.216 0.000 2.567 157 V HA 0.213 4.334 4.120 0.001 0.000 0.289 157 V C -2.057 173.918 176.094 -0.198 0.000 1.049 157 V CA -1.794 60.348 62.300 -0.263 0.000 0.969 157 V CB 1.418 32.864 31.823 -0.628 0.000 0.995 157 V HN -0.110 nan 8.190 nan 0.000 0.471 158 P HA -0.044 nan 4.420 nan 0.000 0.222 158 P C 1.097 178.501 177.300 0.173 0.000 1.147 158 P CA 1.261 64.397 63.100 0.061 0.000 0.790 158 P CB -0.109 31.645 31.700 0.089 0.000 0.780 159 F N -3.591 116.480 119.950 0.201 0.000 2.811 159 F HA 0.145 4.672 4.527 0.001 0.000 0.301 159 F C 1.967 177.933 175.800 0.277 0.000 1.151 159 F CA -0.622 57.524 58.000 0.243 0.000 1.412 159 F CB -1.473 37.634 39.000 0.178 0.000 1.113 159 F HN -0.182 nan 8.300 nan 0.000 0.579 160 Y N 2.263 122.494 120.300 -0.115 0.000 2.151 160 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 160 Y C 2.151 178.078 175.900 0.044 0.000 1.166 160 Y CA 1.949 60.002 58.100 -0.078 0.000 1.163 160 Y CB -0.303 38.050 38.460 -0.178 0.000 0.974 160 Y HN 0.037 nan 8.280 nan 0.000 0.511 161 R N -1.005 119.514 120.500 0.031 0.000 2.313 161 R HA -0.019 4.321 4.340 0.001 0.000 0.199 161 R C 0.078 176.102 176.300 -0.461 0.000 0.958 161 R CA 0.662 56.627 56.100 -0.224 0.000 1.047 161 R CB -0.190 29.985 30.300 -0.208 0.000 0.955 161 R HN 0.522 nan 8.270 nan 0.000 0.481 162 H N -0.430 118.701 119.070 0.102 0.000 2.512 162 H HA 0.233 4.789 4.556 0.001 0.000 0.276 162 H C -0.113 175.314 175.328 0.166 0.000 1.126 162 H CA -0.349 55.772 56.048 0.121 0.000 1.060 162 H CB 0.372 30.213 29.762 0.132 0.000 1.646 162 H HN 0.126 nan 8.280 nan 0.000 0.571 163 I N -2.549 118.138 120.570 0.195 0.000 2.892 163 I HA 0.639 4.809 4.170 0.001 0.000 0.306 163 I C -0.798 175.392 176.117 0.121 0.000 1.078 163 I CA -1.024 60.407 61.300 0.217 0.000 1.032 163 I CB 2.703 40.878 38.000 0.292 0.000 1.229 163 I HN -0.249 nan 8.210 nan 0.000 0.435 164 T N 5.000 119.682 114.554 0.214 0.000 2.809 164 T HA 0.569 4.920 4.350 0.001 0.000 0.296 164 T C -0.177 174.724 174.700 0.335 0.000 1.015 164 T CA -0.199 62.028 62.100 0.213 0.000 0.954 164 T CB 0.697 69.692 68.868 0.211 0.000 0.950 164 T HN 0.361 nan 8.240 nan 0.000 0.450 165 I N 4.058 124.769 120.570 0.235 0.000 2.365 165 I HA 0.474 4.645 4.170 0.001 0.000 0.291 165 I C 0.309 176.642 176.117 0.360 0.000 1.004 165 I CA -0.760 60.715 61.300 0.293 0.000 1.311 165 I CB 0.688 38.815 38.000 0.212 0.000 1.401 165 I HN 0.240 nan 8.210 nan 0.000 0.491 166 R N 4.163 124.949 120.500 0.476 0.000 2.686 166 R HA 0.338 4.679 4.340 0.001 0.000 0.283 166 R C -0.817 175.747 176.300 0.439 0.000 0.978 166 R CA -1.076 55.311 56.100 0.478 0.000 0.897 166 R CB 1.755 32.457 30.300 0.670 0.000 1.192 166 R HN 0.694 nan 8.270 nan 0.000 0.457 167 N N 0.346 119.247 118.700 0.336 0.000 2.326 167 N HA 0.065 4.805 4.740 0.001 0.000 0.239 167 N C 0.910 176.607 175.510 0.312 0.000 1.301 167 N CA 0.177 53.385 53.050 0.262 0.000 0.909 167 N CB 0.416 38.995 38.487 0.155 0.000 1.156 167 N HN 0.539 nan 8.380 nan 0.000 0.462 168 A N 0.304 123.209 122.820 0.141 0.000 1.972 168 A HA -0.184 4.136 4.320 0.001 0.000 0.219 168 A C 1.912 179.606 177.584 0.185 0.000 1.169 168 A CA 1.305 53.374 52.037 0.053 0.000 0.635 168 A CB -0.684 17.976 19.000 -0.566 0.000 0.810 168 A HN 0.764 nan 8.150 nan 0.000 0.446 169 K N -0.965 119.510 120.400 0.124 0.000 2.057 169 K HA -0.090 4.231 4.320 0.001 0.000 0.206 169 K C 2.006 178.730 176.600 0.207 0.000 1.050 169 K CA 1.735 58.103 56.287 0.135 0.000 0.935 169 K CB -0.324 32.232 32.500 0.093 0.000 0.715 169 K HN 0.488 nan 8.250 nan 0.000 0.439 170 T N 1.000 115.722 114.554 0.280 0.000 2.857 170 T HA -0.106 4.245 4.350 0.001 0.000 0.266 170 T C 1.422 176.336 174.700 0.357 0.000 1.048 170 T CA 0.764 63.053 62.100 0.316 0.000 1.139 170 T CB -0.292 68.806 68.868 0.384 0.000 0.874 170 T HN 0.200 nan 8.240 nan 0.000 0.455 171 F N 2.486 122.642 119.950 0.343 0.000 2.091 171 F HA -0.207 4.320 4.527 0.000 0.000 0.299 171 F C 2.064 178.073 175.800 0.349 0.000 1.103 171 F CA 1.902 60.169 58.000 0.445 0.000 1.228 171 F CB -0.337 38.957 39.000 0.490 0.000 0.984 171 F HN 0.129 nan 8.300 nan 0.000 0.477 172 D N -0.095 120.590 120.400 0.475 0.000 2.144 172 D HA -0.232 4.408 4.640 0.001 0.000 0.199 172 D C 2.127 178.422 176.300 -0.010 0.000 0.984 172 D CA 1.341 55.495 54.000 0.256 0.000 0.834 172 D CB -0.154 40.783 40.800 0.229 0.000 0.955 172 D HN 0.144 nan 8.370 nan 0.000 0.465 173 K N 0.306 120.657 120.400 -0.081 0.000 2.057 173 K HA -0.027 4.293 4.320 0.001 0.000 0.206 173 K C 1.985 178.335 176.600 -0.417 0.000 1.050 173 K CA 1.017 57.107 56.287 -0.330 0.000 0.935 173 K CB -0.510 31.640 32.500 -0.582 0.000 0.715 173 K HN 0.261 nan 8.250 nan 0.000 0.439 174 I N 0.208 120.603 120.570 -0.291 0.000 2.151 174 I HA -0.253 3.917 4.170 0.001 0.000 0.243 174 I C 2.277 177.980 176.117 -0.690 0.000 1.080 174 I CA 1.696 62.806 61.300 -0.317 0.000 1.339 174 I CB -0.652 37.212 38.000 -0.227 0.000 1.039 174 I HN 0.417 nan 8.210 nan 0.000 0.409 175 G N -0.310 107.943 108.800 -0.911 0.000 2.422 175 G HA2 -0.153 3.807 3.960 0.001 0.000 0.218 175 G HA3 -0.153 3.807 3.960 0.001 0.000 0.218 175 G C 0.969 175.620 174.900 -0.415 0.000 1.146 175 G CA 0.171 44.762 45.100 -0.848 0.000 0.769 175 G HN 0.359 nan 8.290 nan 0.000 0.547 179 K N 1.653 121.922 120.400 -0.218 0.000 2.186 179 K HA -0.014 4.307 4.320 0.001 0.000 0.202 179 K C 0.801 177.323 176.600 -0.130 0.000 1.052 179 K CA 0.566 56.767 56.287 -0.144 0.000 0.965 179 K CB 0.261 32.690 32.500 -0.119 0.000 0.746 179 K HN 0.302 nan 8.250 nan 0.000 0.457 180 K N 0.000 120.303 120.400 -0.162 0.000 2.780 180 K HA 0.000 4.320 4.320 0.001 0.000 0.191 180 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 180 K CB 0.000 32.414 32.500 -0.144 0.000 1.064 180 K HN 0.000 nan 8.250 nan 0.000 0.543