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 1yty_1_A DATA FIRST_RESID 6 DATA SEQUENCE DNEKXAALEA KICHQIEYYF GDFNLPRDKF LKEQIKLDEG WVPLEIXIKF DATA SEQUENCE NRLNRLTTDF NVIVEALSKS KAELXEISED KTKIRRSPSK PLPEVTDEYK DATA SEQUENCE NDVKNRSVYI KGFPTDATLD DIKEWLEDKG QVLNIQXRRT LHKAFKGSIF DATA SEQUENCE VVFDSIESAK KFVETPGQKY KETDLLILFK DDYF 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.303 176.300 0.005 0.000 2.045 6 D CA 0.000 54.003 54.000 0.005 0.000 0.868 6 D CB 0.000 40.803 40.800 0.005 0.000 0.688 7 N N 1.363 120.065 118.700 0.004 0.000 2.272 7 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 7 N C 1.343 176.855 175.510 0.003 0.000 1.014 7 N CA 1.093 54.145 53.050 0.003 0.000 0.870 7 N CB 0.204 38.692 38.487 0.003 0.000 0.975 7 N HN 0.453 nan 8.380 nan 0.000 0.433 8 E N 0.461 120.664 120.200 0.004 0.000 2.051 8 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 8 E C 0.680 177.283 176.600 0.005 0.000 0.991 8 E CA 0.897 57.300 56.400 0.004 0.000 0.799 8 E CB 0.149 29.851 29.700 0.004 0.000 0.748 8 E HN 0.324 nan 8.360 nan 0.000 0.449 12 A N 0.046 122.869 122.820 0.005 0.000 1.933 12 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 12 A C 2.002 179.593 177.584 0.011 0.000 1.175 12 A CA 1.933 53.976 52.037 0.011 0.000 0.628 12 A CB -0.557 18.451 19.000 0.013 0.000 0.814 12 A HN 1.188 nan 8.150 nan 0.000 0.444 13 L N 0.233 121.461 121.223 0.008 0.000 2.046 13 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 13 L C 2.134 179.004 176.870 -0.000 0.000 1.077 13 L CA 2.350 57.196 54.840 0.010 0.000 0.747 13 L CB -0.639 41.428 42.059 0.013 0.000 0.896 13 L HN 0.518 nan 8.230 nan 0.000 0.432 14 E N -0.534 119.659 120.200 -0.011 0.000 2.106 14 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 14 E C 2.166 178.725 176.600 -0.069 0.000 0.984 14 E CA 0.930 57.312 56.400 -0.030 0.000 0.806 14 E CB -0.260 29.424 29.700 -0.027 0.000 0.750 14 E HN 0.651 nan 8.360 nan 0.000 0.458 15 A N 2.079 124.857 122.820 -0.069 0.000 1.883 15 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 15 A C 1.995 179.492 177.584 -0.146 0.000 1.186 15 A CA 1.526 53.480 52.037 -0.140 0.000 0.624 15 A CB -0.318 18.664 19.000 -0.030 0.000 0.822 15 A HN 0.051 nan 8.150 nan 0.000 0.444 16 K N -0.510 119.893 120.400 0.005 0.000 2.032 16 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 16 K C 1.863 178.464 176.600 0.002 0.000 1.048 16 K CA 1.604 57.922 56.287 0.052 0.000 0.927 16 K CB -0.435 32.089 32.500 0.041 0.000 0.712 16 K HN 0.550 nan 8.250 nan 0.000 0.441 17 I N 0.916 121.472 120.570 -0.023 0.000 2.163 17 I HA -0.393 3.777 4.170 -0.000 0.000 0.243 17 I C 2.598 178.678 176.117 -0.061 0.000 1.085 17 I CA 1.025 62.309 61.300 -0.026 0.000 1.347 17 I CB -0.461 37.532 38.000 -0.013 0.000 1.044 17 I HN 0.280 nan 8.210 nan 0.000 0.408 18 C N 0.322 119.549 119.300 -0.122 0.000 2.386 18 C HA -0.252 4.208 4.460 -0.000 0.000 0.279 18 C C 2.707 177.616 174.990 -0.135 0.000 1.208 18 C CA 1.486 60.401 59.018 -0.171 0.000 1.747 18 C CB -1.572 25.992 27.740 -0.294 0.000 2.046 18 C HN 0.510 nan 8.230 nan 0.000 0.453 19 H N -0.529 118.527 119.070 -0.025 0.000 2.394 19 H HA -0.236 4.320 4.556 -0.000 0.000 0.297 19 H C 2.250 177.549 175.328 -0.048 0.000 1.113 19 H CA 2.012 58.046 56.048 -0.023 0.000 1.277 19 H CB -0.161 29.581 29.762 -0.033 0.000 1.370 19 H HN 0.441 nan 8.280 nan 0.000 0.506 20 Q N 0.838 120.636 119.800 -0.002 0.000 2.083 20 Q HA -0.056 4.284 4.340 -0.000 0.000 0.198 20 Q C 2.112 177.893 176.000 -0.365 0.000 0.969 20 Q CA 1.292 56.980 55.803 -0.192 0.000 0.838 20 Q CB -0.124 28.497 28.738 -0.195 0.000 0.900 20 Q HN 0.536 nan 8.270 nan 0.000 0.436 21 I N 0.086 120.565 120.570 -0.151 0.000 2.353 21 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 21 I C 1.864 178.072 176.117 0.152 0.000 1.119 21 I CA 1.074 62.389 61.300 0.025 0.000 1.417 21 I CB -0.113 37.916 38.000 0.048 0.000 1.078 21 I HN 0.256 nan 8.210 nan 0.000 0.421 22 E N -0.116 120.132 120.200 0.081 0.000 2.106 22 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 22 E C 1.958 178.660 176.600 0.171 0.000 0.984 22 E CA 1.138 57.609 56.400 0.119 0.000 0.806 22 E CB -0.177 29.574 29.700 0.085 0.000 0.750 22 E HN 0.461 nan 8.360 nan 0.000 0.458 23 Y N 0.613 120.941 120.300 0.046 0.000 2.097 23 Y HA -0.325 4.225 4.550 0.000 0.000 0.282 23 Y C 1.796 177.803 175.900 0.179 0.000 1.152 23 Y CA 1.770 59.913 58.100 0.071 0.000 1.136 23 Y CB -0.518 37.927 38.460 -0.025 0.000 0.975 23 Y HN 0.099 nan 8.280 nan 0.000 0.498 24 Y N -1.817 118.569 120.300 0.144 0.000 2.114 24 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 24 Y C 1.847 177.656 175.900 -0.151 0.000 1.165 24 Y CA 1.020 59.121 58.100 0.003 0.000 1.148 24 Y CB -0.580 37.884 38.460 0.008 0.000 0.972 24 Y HN 0.052 nan 8.280 nan 0.000 0.504 25 F N 0.136 120.125 119.950 0.065 0.000 2.773 25 F HA 0.189 4.716 4.527 -0.000 0.000 0.304 25 F C 1.477 177.235 175.800 -0.070 0.000 1.129 25 F CA -0.147 57.842 58.000 -0.019 0.000 1.378 25 F CB -0.482 38.498 39.000 -0.034 0.000 1.095 25 F HN -0.149 nan 8.300 nan 0.000 0.565 26 G N -0.448 108.367 108.800 0.026 0.000 2.563 26 G HA2 0.047 4.007 3.960 -0.000 0.000 0.283 26 G HA3 0.047 4.007 3.960 -0.000 0.000 0.283 26 G C 0.404 175.239 174.900 -0.108 0.000 1.309 26 G CA -0.347 44.740 45.100 -0.022 0.000 1.022 26 G HN 0.030 nan 8.290 nan 0.000 0.501 27 D N -0.791 119.522 120.400 -0.146 0.000 2.269 27 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 27 D C 1.551 177.531 176.300 -0.534 0.000 0.963 27 D CA 0.910 54.688 54.000 -0.371 0.000 0.864 27 D CB 0.031 40.519 40.800 -0.520 0.000 0.936 27 D HN 0.308 nan 8.370 nan 0.000 0.505 28 F N -0.349 119.565 119.950 -0.059 0.000 2.695 28 F HA 0.225 4.752 4.527 0.000 0.000 0.303 28 F C 1.892 177.623 175.800 -0.116 0.000 1.091 28 F CA -0.146 57.836 58.000 -0.029 0.000 1.300 28 F CB 0.263 39.307 39.000 0.073 0.000 1.071 28 F HN -0.091 nan 8.300 nan 0.000 0.578 29 N N -0.114 118.488 118.700 -0.164 0.000 2.594 29 N HA -0.033 4.707 4.740 -0.000 0.000 0.237 29 N C 1.812 177.271 175.510 -0.086 0.000 1.057 29 N CA 0.295 53.260 53.050 -0.142 0.000 0.883 29 N CB -0.111 38.175 38.487 -0.335 0.000 1.538 29 N HN 0.175 nan 8.380 nan 0.000 0.451 30 L N 3.012 124.159 121.223 -0.125 0.000 1.990 30 L HA 0.028 4.368 4.340 -0.000 0.000 0.213 30 L C -1.128 175.690 176.870 -0.086 0.000 1.072 30 L CA 2.232 57.003 54.840 -0.115 0.000 0.755 30 L CB -1.556 40.436 42.059 -0.113 0.000 0.889 30 L HN 0.115 nan 8.230 nan 0.000 0.432 31 P HA -0.140 nan 4.420 nan 0.000 0.222 31 P C 0.494 177.774 177.300 -0.033 0.000 1.147 31 P CA 1.327 64.388 63.100 -0.065 0.000 0.790 31 P CB -0.189 31.462 31.700 -0.081 0.000 0.780 32 R N -1.390 119.101 120.500 -0.014 0.000 2.507 32 R HA 0.213 4.553 4.340 -0.000 0.000 0.298 32 R C -0.315 175.994 176.300 0.014 0.000 0.999 32 R CA -0.071 56.035 56.100 0.011 0.000 1.082 32 R CB -0.328 29.996 30.300 0.039 0.000 1.246 32 R HN -0.089 nan 8.270 nan 0.000 0.553 33 D N 1.957 122.354 120.400 -0.004 0.000 2.458 33 D HA 0.118 4.758 4.640 -0.000 0.000 0.258 33 D C 0.425 176.726 176.300 0.002 0.000 1.134 33 D CA -0.370 53.634 54.000 0.006 0.000 0.915 33 D CB 1.370 42.171 40.800 0.001 0.000 1.028 33 D HN 0.068 nan 8.370 nan 0.000 0.508 34 K N 2.636 123.049 120.400 0.021 0.000 2.032 34 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 34 K C 1.616 178.241 176.600 0.042 0.000 1.048 34 K CA 0.983 57.283 56.287 0.023 0.000 0.927 34 K CB -0.129 32.392 32.500 0.034 0.000 0.712 34 K HN 0.372 nan 8.250 nan 0.000 0.441 35 F N 1.514 121.419 119.950 -0.075 0.000 2.134 35 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 35 F C 1.919 177.697 175.800 -0.037 0.000 1.097 35 F CA 1.046 58.999 58.000 -0.078 0.000 1.264 35 F CB -0.360 38.546 39.000 -0.156 0.000 1.001 35 F HN 0.045 nan 8.300 nan 0.000 0.479 36 L N 0.744 121.907 121.223 -0.099 0.000 2.109 36 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 36 L C 2.226 178.958 176.870 -0.230 0.000 1.086 36 L CA 1.748 56.467 54.840 -0.201 0.000 0.760 36 L CB -0.991 40.977 42.059 -0.151 0.000 0.910 36 L HN 0.029 nan 8.230 nan 0.000 0.437 37 K N -0.360 119.949 120.400 -0.152 0.000 2.063 37 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 37 K C 1.981 178.511 176.600 -0.116 0.000 1.048 37 K CA 1.895 58.112 56.287 -0.116 0.000 0.928 37 K CB -0.109 32.346 32.500 -0.075 0.000 0.713 37 K HN 0.430 nan 8.250 nan 0.000 0.442 38 E N 0.188 120.306 120.200 -0.137 0.000 2.038 38 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 38 E C 2.148 178.665 176.600 -0.140 0.000 1.000 38 E CA 1.154 57.480 56.400 -0.124 0.000 0.803 38 E CB 0.040 29.666 29.700 -0.124 0.000 0.750 38 E HN 0.250 nan 8.360 nan 0.000 0.448 39 Q N 0.224 119.886 119.800 -0.230 0.000 2.135 39 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 39 Q C 2.211 178.168 176.000 -0.072 0.000 0.981 39 Q CA 1.108 56.806 55.803 -0.174 0.000 0.856 39 Q CB -0.268 28.313 28.738 -0.261 0.000 0.902 39 Q HN 0.431 nan 8.270 nan 0.000 0.425 40 I N 0.398 120.922 120.570 -0.077 0.000 2.830 40 I HA -0.193 3.977 4.170 -0.000 0.000 0.263 40 I C 1.862 177.965 176.117 -0.024 0.000 1.230 40 I CA 0.810 62.094 61.300 -0.026 0.000 1.480 40 I CB 0.052 38.028 38.000 -0.039 0.000 1.095 40 I HN 0.131 nan 8.210 nan 0.000 0.455 41 K N 0.293 120.674 120.400 -0.033 0.000 2.262 41 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 41 K C 1.908 178.506 176.600 -0.004 0.000 1.049 41 K CA 0.668 56.941 56.287 -0.023 0.000 0.979 41 K CB 0.201 32.684 32.500 -0.028 0.000 0.773 41 K HN 0.258 nan 8.250 nan 0.000 0.474 42 L N 0.722 121.946 121.223 0.003 0.000 2.156 42 L HA -0.052 4.287 4.340 -0.000 0.000 0.208 42 L C 0.455 177.354 176.870 0.048 0.000 1.095 42 L CA 0.815 55.667 54.840 0.020 0.000 0.770 42 L CB -0.335 41.733 42.059 0.015 0.000 0.914 42 L HN 0.133 nan 8.230 nan 0.000 0.439 43 D N -0.808 119.638 120.400 0.076 0.000 2.553 43 D HA 0.172 4.812 4.640 -0.000 0.000 0.249 43 D C -0.120 176.244 176.300 0.107 0.000 1.062 43 D CA -0.546 53.538 54.000 0.139 0.000 1.085 43 D CB 0.742 41.683 40.800 0.236 0.000 1.350 43 D HN -0.003 nan 8.370 nan 0.000 0.575 44 E N 0.192 120.485 120.200 0.155 0.000 2.975 44 E HA 0.339 4.689 4.350 -0.000 0.000 0.301 44 E C 0.835 177.306 176.600 -0.214 0.000 1.554 44 E CA 0.030 56.433 56.400 0.005 0.000 1.716 44 E CB -0.591 29.155 29.700 0.077 0.000 1.365 44 E HN 0.718 nan 8.360 nan 0.000 0.469 45 G N 0.522 109.237 108.800 -0.140 0.000 2.241 45 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 45 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 45 G C -0.135 174.679 174.900 -0.144 0.000 0.998 45 G CA -0.442 44.545 45.100 -0.189 0.000 0.621 45 G HN 0.444 nan 8.290 nan 0.000 0.519 46 W N 0.727 122.029 121.300 0.004 0.000 2.308 46 W HA 0.488 5.148 4.660 0.000 0.000 0.324 46 W C 0.312 176.838 176.519 0.012 0.000 1.387 46 W CA -0.685 56.656 57.345 -0.008 0.000 1.250 46 W CB 0.954 30.401 29.460 -0.023 0.000 1.257 46 W HN 0.136 nan 8.180 nan 0.000 0.554 47 V N 5.930 126.022 119.914 0.296 0.000 2.448 47 V HA 0.306 4.426 4.120 -0.000 0.000 0.295 47 V C -1.987 174.184 176.094 0.129 0.000 1.025 47 V CA -2.697 59.716 62.300 0.188 0.000 0.859 47 V CB 1.614 33.571 31.823 0.223 0.000 0.988 47 V HN 0.287 nan 8.190 nan 0.000 0.431 48 P HA 0.167 nan 4.420 nan 0.000 0.266 48 P C 1.102 178.364 177.300 -0.064 0.000 1.195 48 P CA 0.036 63.139 63.100 0.004 0.000 0.768 48 P CB 0.686 32.410 31.700 0.041 0.000 0.838 49 L N 2.087 123.150 121.223 -0.266 0.000 2.127 49 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 49 L C 2.008 178.696 176.870 -0.304 0.000 1.089 49 L CA 1.644 56.156 54.840 -0.546 0.000 0.757 49 L CB -0.733 40.528 42.059 -1.331 0.000 0.899 49 L HN 0.511 nan 8.230 nan 0.000 0.434 50 E N 0.119 120.333 120.200 0.022 0.000 2.209 50 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 50 E C 0.994 177.732 176.600 0.231 0.000 0.993 50 E CA 0.725 57.325 56.400 0.333 0.000 0.819 50 E CB 0.082 29.970 29.700 0.313 0.000 0.745 50 E HN 0.488 nan 8.360 nan 0.000 0.477 54 K N 1.152 121.741 120.400 0.314 0.000 2.432 54 K HA 0.205 4.525 4.320 -0.000 0.000 0.196 54 K C -0.211 176.518 176.600 0.215 0.000 1.038 54 K CA 0.775 57.201 56.287 0.231 0.000 0.986 54 K CB -0.042 32.574 32.500 0.193 0.000 0.782 54 K HN 0.131 nan 8.250 nan 0.000 0.485 55 F N 2.258 122.239 119.950 0.052 0.000 2.506 55 F HA 0.034 4.561 4.527 -0.000 0.000 0.371 55 F C 1.351 177.213 175.800 0.103 0.000 1.078 55 F CA -0.527 57.474 58.000 0.002 0.000 1.195 55 F CB 0.342 39.265 39.000 -0.129 0.000 1.099 55 F HN -0.062 nan 8.300 nan 0.000 0.548 56 N N 2.774 121.580 118.700 0.178 0.000 2.104 56 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 56 N C 1.935 177.555 175.510 0.182 0.000 1.024 56 N CA 1.299 54.432 53.050 0.139 0.000 0.853 56 N CB -0.095 38.425 38.487 0.056 0.000 1.008 56 N HN 0.555 nan 8.380 nan 0.000 0.424 57 R N 0.133 120.790 120.500 0.261 0.000 2.066 57 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 57 R C 2.050 178.472 176.300 0.203 0.000 1.131 57 R CA 0.582 56.808 56.100 0.210 0.000 0.955 57 R CB -0.595 29.826 30.300 0.201 0.000 0.851 57 R HN 0.140 nan 8.270 nan 0.000 0.432 58 L N 2.130 123.543 121.223 0.317 0.000 2.042 58 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 58 L C 1.894 178.876 176.870 0.187 0.000 1.076 58 L CA 1.778 56.764 54.840 0.243 0.000 0.749 58 L CB -0.935 41.322 42.059 0.331 0.000 0.893 58 L HN 0.191 nan 8.230 nan 0.000 0.432 59 N N -0.090 118.731 118.700 0.201 0.000 2.223 59 N HA -0.205 4.535 4.740 -0.000 0.000 0.185 59 N C 1.979 177.555 175.510 0.111 0.000 1.016 59 N CA 1.269 54.412 53.050 0.154 0.000 0.863 59 N CB 0.028 38.602 38.487 0.144 0.000 0.983 59 N HN 0.456 nan 8.380 nan 0.000 0.429 60 R N 0.140 120.699 120.500 0.100 0.000 2.090 60 R HA 0.058 4.398 4.340 -0.000 0.000 0.228 60 R C 2.402 178.740 176.300 0.063 0.000 1.110 60 R CA 0.559 56.701 56.100 0.070 0.000 0.973 60 R CB -0.097 30.238 30.300 0.057 0.000 0.869 60 R HN 0.235 nan 8.270 nan 0.000 0.440 61 L N -0.612 120.654 121.223 0.071 0.000 1.976 61 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 61 L C 1.196 178.103 176.870 0.062 0.000 1.071 61 L CA 1.126 56.002 54.840 0.059 0.000 0.746 61 L CB -0.209 41.884 42.059 0.055 0.000 0.890 61 L HN 0.129 nan 8.230 nan 0.000 0.432 62 T N -2.320 112.283 114.554 0.082 0.000 2.942 62 T HA 0.254 4.604 4.350 -0.000 0.000 0.327 62 T C 0.193 174.965 174.700 0.120 0.000 1.360 62 T CA -0.069 62.084 62.100 0.088 0.000 1.055 62 T CB 1.505 70.421 68.868 0.080 0.000 1.261 62 T HN 0.235 nan 8.240 nan 0.000 0.485 63 T N -0.339 114.287 114.554 0.119 0.000 3.092 63 T HA 0.289 4.639 4.350 -0.000 0.000 0.258 63 T C 0.125 174.939 174.700 0.191 0.000 1.031 63 T CA -0.264 61.932 62.100 0.160 0.000 0.925 63 T CB 0.089 69.027 68.868 0.116 0.000 1.036 63 T HN 0.467 nan 8.240 nan 0.000 0.544 64 D N 0.660 121.157 120.400 0.161 0.000 2.313 64 D HA 0.216 4.856 4.640 -0.000 0.000 0.239 64 D C 0.429 176.896 176.300 0.279 0.000 1.142 64 D CA -1.067 53.022 54.000 0.149 0.000 0.847 64 D CB 0.428 41.277 40.800 0.082 0.000 1.082 64 D HN -0.051 nan 8.370 nan 0.000 0.480 65 F N 2.985 122.949 119.950 0.023 0.000 2.095 65 F HA -0.206 4.321 4.527 0.000 0.000 0.298 65 F C 2.117 177.923 175.800 0.011 0.000 1.104 65 F CA 0.851 58.863 58.000 0.019 0.000 1.232 65 F CB -0.883 38.126 39.000 0.015 0.000 0.987 65 F HN 0.479 nan 8.300 nan 0.000 0.475 66 N N 0.398 119.222 118.700 0.208 0.000 2.094 66 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 66 N C 2.084 177.637 175.510 0.073 0.000 1.023 66 N CA 1.535 54.649 53.050 0.106 0.000 0.857 66 N CB -0.834 37.694 38.487 0.068 0.000 1.013 66 N HN 0.172 nan 8.380 nan 0.000 0.426 67 V N 1.609 121.569 119.914 0.077 0.000 2.515 67 V HA -0.124 3.996 4.120 -0.000 0.000 0.250 67 V C 2.252 178.370 176.094 0.039 0.000 1.058 67 V CA 1.031 63.362 62.300 0.051 0.000 1.064 67 V CB -0.324 31.530 31.823 0.052 0.000 0.675 67 V HN 0.192 nan 8.190 nan 0.000 0.461 68 I N -0.889 119.711 120.570 0.050 0.000 2.277 68 I HA -0.138 4.032 4.170 -0.000 0.000 0.243 68 I C 2.376 178.488 176.117 -0.010 0.000 1.094 68 I CA 0.895 62.203 61.300 0.015 0.000 1.393 68 I CB -0.374 37.627 38.000 0.002 0.000 1.078 68 I HN 0.082 nan 8.210 nan 0.000 0.417 69 V N 1.044 120.957 119.914 -0.003 0.000 2.332 69 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 69 V C 2.530 178.619 176.094 -0.008 0.000 1.055 69 V CA 2.388 64.682 62.300 -0.011 0.000 1.038 69 V CB -0.610 31.216 31.823 0.004 0.000 0.651 69 V HN 0.524 nan 8.190 nan 0.000 0.450 70 E N -0.048 120.154 120.200 0.003 0.000 2.106 70 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 70 E C 2.196 178.787 176.600 -0.015 0.000 0.984 70 E CA 1.200 57.599 56.400 -0.003 0.000 0.806 70 E CB -0.224 29.480 29.700 0.005 0.000 0.750 70 E HN 0.571 nan 8.360 nan 0.000 0.458 71 A N 1.169 123.978 122.820 -0.019 0.000 1.865 71 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 71 A C 2.195 179.748 177.584 -0.052 0.000 1.191 71 A CA 1.509 53.524 52.037 -0.037 0.000 0.623 71 A CB -0.777 18.201 19.000 -0.038 0.000 0.826 71 A HN 0.331 nan 8.150 nan 0.000 0.444 72 L N 0.648 121.841 121.223 -0.051 0.000 2.201 72 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 72 L C 2.858 179.699 176.870 -0.048 0.000 1.105 72 L CA 1.274 56.077 54.840 -0.062 0.000 0.775 72 L CB -0.502 41.514 42.059 -0.071 0.000 0.913 72 L HN 0.596 nan 8.230 nan 0.000 0.440 73 S N -0.023 115.656 115.700 -0.034 0.000 2.419 73 S HA -0.184 4.285 4.470 -0.000 0.000 0.233 73 S C 1.778 176.362 174.600 -0.026 0.000 1.016 73 S CA 0.968 59.153 58.200 -0.025 0.000 0.974 73 S CB -0.207 62.984 63.200 -0.016 0.000 0.786 73 S HN 0.437 nan 8.310 nan 0.000 0.492 74 K N 1.392 121.773 120.400 -0.032 0.000 2.358 74 K HA 0.272 4.592 4.320 -0.000 0.000 0.197 74 K C 0.517 177.093 176.600 -0.041 0.000 1.025 74 K CA -0.007 56.261 56.287 -0.031 0.000 1.104 74 K CB 0.556 33.039 32.500 -0.028 0.000 0.855 74 K HN 0.349 nan 8.250 nan 0.000 0.531 75 S N 0.960 116.629 115.700 -0.052 0.000 2.564 75 S HA 0.082 4.552 4.470 -0.000 0.000 0.278 75 S C 0.622 175.198 174.600 -0.041 0.000 1.333 75 S CA -0.168 57.993 58.200 -0.065 0.000 1.048 75 S CB 0.864 64.017 63.200 -0.078 0.000 0.900 75 S HN 0.136 nan 8.310 nan 0.000 0.505 76 K N 3.042 123.422 120.400 -0.032 0.000 2.374 76 K HA 0.309 4.629 4.320 -0.000 0.000 0.196 76 K C 1.598 178.199 176.600 0.001 0.000 1.023 76 K CA 0.514 56.795 56.287 -0.009 0.000 1.103 76 K CB 0.169 32.671 32.500 0.004 0.000 0.848 76 K HN 0.639 nan 8.250 nan 0.000 0.528 77 A N 1.066 123.884 122.820 -0.003 0.000 2.081 77 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 77 A C 0.223 177.805 177.584 -0.004 0.000 1.158 77 A CA 0.350 52.395 52.037 0.012 0.000 0.724 77 A CB -0.096 18.921 19.000 0.028 0.000 0.826 77 A HN 0.383 nan 8.150 nan 0.000 0.463 78 E N -1.643 118.544 120.200 -0.021 0.000 2.328 78 E HA -0.219 4.131 4.350 -0.000 0.000 0.233 78 E C -0.215 176.359 176.600 -0.042 0.000 1.219 78 E CA 0.418 56.799 56.400 -0.031 0.000 0.717 78 E CB -1.635 28.053 29.700 -0.021 0.000 1.210 78 E HN 0.559 nan 8.360 nan 0.000 0.381 82 I N 1.557 122.235 120.570 0.181 0.000 2.474 82 I HA 0.288 4.458 4.170 -0.000 0.000 0.294 82 I C 0.385 176.579 176.117 0.129 0.000 1.005 82 I CA -0.684 60.714 61.300 0.163 0.000 1.113 82 I CB 1.875 39.894 38.000 0.032 0.000 1.289 82 I HN 0.500 nan 8.210 nan 0.000 0.436 83 S N 3.880 119.484 115.700 -0.159 0.000 2.600 83 S HA 0.178 4.648 4.470 -0.000 0.000 0.265 83 S C 0.924 175.359 174.600 -0.275 0.000 1.325 83 S CA -0.462 57.381 58.200 -0.595 0.000 1.002 83 S CB 1.175 63.740 63.200 -1.058 0.000 0.921 83 S HN 0.604 nan 8.310 nan 0.000 0.554 84 E N 1.283 121.326 120.200 -0.261 0.000 2.118 84 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 84 E C 1.312 177.839 176.600 -0.122 0.000 0.992 84 E CA 1.664 57.980 56.400 -0.140 0.000 0.804 84 E CB -0.393 29.237 29.700 -0.117 0.000 0.741 84 E HN 0.934 nan 8.360 nan 0.000 0.458 85 D N -0.322 119.983 120.400 -0.158 0.000 2.339 85 D HA -0.041 4.599 4.640 -0.000 0.000 0.217 85 D C 0.092 176.343 176.300 -0.082 0.000 1.050 85 D CA 0.079 54.015 54.000 -0.106 0.000 0.856 85 D CB -0.043 40.694 40.800 -0.104 0.000 0.922 85 D HN -0.007 nan 8.370 nan 0.000 0.518 86 K N -1.585 118.749 120.400 -0.110 0.000 3.281 86 K HA -0.150 4.170 4.320 -0.000 0.000 0.295 86 K C 0.563 177.122 176.600 -0.067 0.000 1.233 86 K CA 1.042 57.285 56.287 -0.073 0.000 0.866 86 K CB -2.377 30.108 32.500 -0.025 0.000 1.265 86 K HN 0.150 nan 8.250 nan 0.000 0.482 87 T N -0.549 113.942 114.554 -0.105 0.000 3.022 87 T HA 0.105 4.455 4.350 -0.000 0.000 0.250 87 T C 0.050 174.660 174.700 -0.151 0.000 1.060 87 T CA 0.545 62.594 62.100 -0.084 0.000 1.013 87 T CB 0.261 69.105 68.868 -0.040 0.000 0.982 87 T HN 0.161 nan 8.240 nan 0.000 0.508 88 K N 0.942 121.251 120.400 -0.152 0.000 2.508 88 K HA 0.650 4.970 4.320 -0.000 0.000 0.260 88 K C -1.269 175.385 176.600 0.089 0.000 0.949 88 K CA -0.854 55.403 56.287 -0.051 0.000 0.834 88 K CB 2.613 35.065 32.500 -0.081 0.000 1.365 88 K HN 0.143 nan 8.250 nan 0.000 0.437 89 I N -1.539 119.155 120.570 0.206 0.000 2.934 89 I HA 0.715 4.885 4.170 -0.000 0.000 0.306 89 I C -0.991 175.169 176.117 0.072 0.000 1.110 89 I CA -1.060 60.345 61.300 0.175 0.000 1.019 89 I CB 2.314 40.245 38.000 -0.114 0.000 1.227 89 I HN 0.691 nan 8.210 nan 0.000 0.434 90 R N 2.194 122.524 120.500 -0.283 0.000 2.752 90 R HA 0.524 4.864 4.340 -0.000 0.000 0.271 90 R C -1.323 174.625 176.300 -0.587 0.000 1.026 90 R CA -1.109 54.671 56.100 -0.533 0.000 0.901 90 R CB 1.422 31.216 30.300 -0.843 0.000 1.243 90 R HN 0.789 nan 8.270 nan 0.000 0.463 91 R N 1.365 121.599 120.500 -0.442 0.000 2.316 91 R HA 0.107 4.447 4.340 -0.000 0.000 0.314 91 R C -0.371 175.767 176.300 -0.270 0.000 1.069 91 R CA -0.009 55.921 56.100 -0.283 0.000 0.959 91 R CB 0.910 31.176 30.300 -0.057 0.000 0.987 91 R HN 0.666 nan 8.270 nan 0.000 0.446 92 S N 5.360 120.921 115.700 -0.231 0.000 2.642 92 S HA 0.003 4.473 4.470 -0.000 0.000 0.308 92 S C -1.283 173.222 174.600 -0.158 0.000 1.255 92 S CA -1.147 56.938 58.200 -0.192 0.000 1.057 92 S CB 0.698 63.820 63.200 -0.129 0.000 0.785 92 S HN 0.638 nan 8.310 nan 0.000 0.500 93 P HA -0.018 nan 4.420 nan 0.000 0.225 93 P C 1.098 178.347 177.300 -0.085 0.000 1.148 93 P CA 0.688 63.716 63.100 -0.120 0.000 0.779 93 P CB -0.053 31.579 31.700 -0.114 0.000 0.780 94 S N -0.344 115.309 115.700 -0.077 0.000 2.423 94 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 94 S C 1.051 175.619 174.600 -0.053 0.000 1.014 94 S CA 1.004 59.170 58.200 -0.056 0.000 0.965 94 S CB -0.282 62.889 63.200 -0.048 0.000 0.785 94 S HN 0.165 nan 8.310 nan 0.000 0.495 95 K N 2.286 122.647 120.400 -0.064 0.000 2.459 95 K HA 0.320 4.640 4.320 -0.000 0.000 0.218 95 K C -2.851 173.709 176.600 -0.066 0.000 1.067 95 K CA -1.989 54.265 56.287 -0.056 0.000 1.045 95 K CB 0.845 33.315 32.500 -0.050 0.000 1.623 95 K HN 0.235 nan 8.250 nan 0.000 0.509 96 P HA 0.187 nan 4.420 nan 0.000 0.276 96 P C 0.099 177.341 177.300 -0.096 0.000 1.252 96 P CA -0.569 62.484 63.100 -0.080 0.000 0.802 96 P CB 0.999 32.653 31.700 -0.076 0.000 1.035 97 L N 2.367 123.522 121.223 -0.113 0.000 2.410 97 L HA 0.223 4.563 4.340 -0.000 0.000 0.273 97 L C -1.470 175.275 176.870 -0.208 0.000 1.152 97 L CA -1.703 53.042 54.840 -0.158 0.000 0.855 97 L CB -0.264 41.704 42.059 -0.151 0.000 1.129 97 L HN 0.304 nan 8.230 nan 0.000 0.463 98 P HA 0.044 nan 4.420 nan 0.000 0.268 98 P C -0.851 176.187 177.300 -0.436 0.000 1.204 98 P CA -0.312 62.546 63.100 -0.403 0.000 0.768 98 P CB 0.384 31.678 31.700 -0.677 0.000 0.842 99 E N 0.866 120.892 120.200 -0.289 0.000 2.414 99 E HA 0.115 4.465 4.350 -0.000 0.000 0.263 99 E C -0.212 176.218 176.600 -0.283 0.000 1.000 99 E CA -0.497 55.775 56.400 -0.214 0.000 0.914 99 E CB 0.253 29.884 29.700 -0.115 0.000 0.948 99 E HN 0.166 nan 8.360 nan 0.000 0.444 100 V N 4.319 124.118 119.914 -0.192 0.000 2.223 100 V HA 0.044 4.164 4.120 -0.000 0.000 0.249 100 V C 0.558 176.674 176.094 0.036 0.000 1.233 100 V CA -0.132 62.117 62.300 -0.085 0.000 1.131 100 V CB -0.642 31.163 31.823 -0.030 0.000 1.298 100 V HN 0.768 nan 8.190 nan 0.000 0.498 101 T N -0.876 113.730 114.554 0.088 0.000 2.897 101 T HA 0.294 4.644 4.350 -0.000 0.000 0.278 101 T C 0.874 175.648 174.700 0.124 0.000 0.981 101 T CA -0.677 61.476 62.100 0.088 0.000 0.973 101 T CB 1.511 70.419 68.868 0.067 0.000 1.092 101 T HN 0.331 nan 8.240 nan 0.000 0.543 102 D N 0.276 120.723 120.400 0.077 0.000 2.097 102 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 102 D C 2.078 178.415 176.300 0.063 0.000 0.989 102 D CA 1.117 55.153 54.000 0.061 0.000 0.827 102 D CB -0.098 40.725 40.800 0.039 0.000 0.966 102 D HN 0.573 nan 8.370 nan 0.000 0.456 103 E N 0.232 120.475 120.200 0.071 0.000 2.058 103 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 103 E C 2.119 178.769 176.600 0.083 0.000 0.997 103 E CA 0.668 57.108 56.400 0.067 0.000 0.801 103 E CB -0.709 29.032 29.700 0.068 0.000 0.746 103 E HN 0.452 nan 8.360 nan 0.000 0.450 104 Y N 1.875 122.183 120.300 0.014 0.000 2.097 104 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 104 Y C 2.115 178.035 175.900 0.033 0.000 1.152 104 Y CA 2.155 60.266 58.100 0.018 0.000 1.136 104 Y CB -0.085 38.373 38.460 -0.003 0.000 0.975 104 Y HN -0.062 nan 8.280 nan 0.000 0.498 105 K N -0.238 120.126 120.400 -0.060 0.000 2.103 105 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 105 K C 1.815 178.354 176.600 -0.103 0.000 1.052 105 K CA 1.161 57.373 56.287 -0.126 0.000 0.945 105 K CB -0.171 32.344 32.500 0.026 0.000 0.722 105 K HN 0.280 nan 8.250 nan 0.000 0.443 106 N N 1.480 120.153 118.700 -0.046 0.000 2.120 106 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 106 N C 1.441 176.923 175.510 -0.047 0.000 1.024 106 N CA 1.206 54.237 53.050 -0.032 0.000 0.852 106 N CB -0.333 38.149 38.487 -0.009 0.000 1.003 106 N HN 0.273 nan 8.380 nan 0.000 0.424 107 D N 0.646 121.004 120.400 -0.070 0.000 2.117 107 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 107 D C 1.764 178.022 176.300 -0.069 0.000 0.987 107 D CA 0.750 54.716 54.000 -0.057 0.000 0.829 107 D CB 0.308 41.083 40.800 -0.042 0.000 0.961 107 D HN -0.035 nan 8.370 nan 0.000 0.460 108 V N 1.323 121.129 119.914 -0.179 0.000 2.295 108 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 108 V C 2.698 178.797 176.094 0.008 0.000 1.049 108 V CA 1.464 63.710 62.300 -0.089 0.000 1.024 108 V CB -0.527 31.193 31.823 -0.171 0.000 0.648 108 V HN 0.188 nan 8.190 nan 0.000 0.447 109 K N 0.211 120.603 120.400 -0.013 0.000 2.032 109 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 109 K C 2.009 178.660 176.600 0.085 0.000 1.048 109 K CA 1.790 58.092 56.287 0.024 0.000 0.927 109 K CB -0.279 32.219 32.500 -0.003 0.000 0.712 109 K HN 0.425 nan 8.250 nan 0.000 0.441 110 N N 1.047 119.777 118.700 0.050 0.000 2.430 110 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 110 N C 1.074 176.706 175.510 0.204 0.000 1.032 110 N CA 1.050 54.130 53.050 0.050 0.000 0.893 110 N CB -0.085 38.388 38.487 -0.024 0.000 0.957 110 N HN 0.404 nan 8.380 nan 0.000 0.442 111 R N -1.027 119.606 120.500 0.222 0.000 2.546 111 R HA 0.341 4.681 4.340 -0.000 0.000 0.320 111 R C -0.327 176.170 176.300 0.328 0.000 1.021 111 R CA -0.269 56.019 56.100 0.313 0.000 1.088 111 R CB 0.141 30.581 30.300 0.232 0.000 1.278 111 R HN -0.169 nan 8.270 nan 0.000 0.557 112 S N 0.872 116.747 115.700 0.291 0.000 2.489 112 S HA 0.503 4.973 4.470 -0.000 0.000 0.291 112 S C -0.488 174.276 174.600 0.273 0.000 1.151 112 S CA -0.560 57.773 58.200 0.220 0.000 1.082 112 S CB 2.350 65.614 63.200 0.107 0.000 1.019 112 S HN 0.056 nan 8.310 nan 0.000 0.492 113 V N 3.339 123.411 119.914 0.264 0.000 2.656 113 V HA 0.386 4.506 4.120 -0.000 0.000 0.307 113 V C -1.189 175.123 176.094 0.364 0.000 1.051 113 V CA -0.865 61.585 62.300 0.249 0.000 0.893 113 V CB 1.664 33.665 31.823 0.297 0.000 0.999 113 V HN 0.875 nan 8.190 nan 0.000 0.426 114 Y N 5.422 125.847 120.300 0.208 0.000 2.326 114 Y HA 0.756 5.306 4.550 0.000 0.000 0.337 114 Y C -0.526 175.400 175.900 0.043 0.000 1.023 114 Y CA -0.561 57.595 58.100 0.093 0.000 1.143 114 Y CB 1.137 39.592 38.460 -0.009 0.000 1.183 114 Y HN 0.540 nan 8.280 nan 0.000 0.485 115 I N 7.007 127.291 120.570 -0.476 0.000 2.478 115 I HA 0.377 4.547 4.170 -0.000 0.000 0.287 115 I C -0.989 174.698 176.117 -0.717 0.000 1.042 115 I CA -0.778 60.293 61.300 -0.383 0.000 1.067 115 I CB 1.880 39.916 38.000 0.060 0.000 1.233 115 I HN 0.522 nan 8.210 nan 0.000 0.431 116 K N 4.396 124.357 120.400 -0.732 0.000 2.324 116 K HA 0.775 5.095 4.320 -0.000 0.000 0.253 116 K C 0.249 176.552 176.600 -0.495 0.000 0.932 116 K CA -0.448 55.488 56.287 -0.585 0.000 0.799 116 K CB 1.852 34.054 32.500 -0.496 0.000 1.154 116 K HN 0.831 nan 8.250 nan 0.000 0.425 117 G N 3.280 111.777 108.800 -0.505 0.000 2.407 117 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.210 117 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.210 117 G C -0.704 173.858 174.900 -0.563 0.000 1.015 117 G CA -0.715 44.106 45.100 -0.466 0.000 0.807 117 G HN 0.445 nan 8.290 nan 0.000 0.539 118 F N 2.017 121.759 119.950 -0.347 0.000 2.389 118 F HA 0.509 5.036 4.527 -0.000 0.000 0.337 118 F C -1.048 174.601 175.800 -0.251 0.000 1.112 118 F CA -1.993 55.748 58.000 -0.431 0.000 1.192 118 F CB 0.823 39.628 39.000 -0.324 0.000 1.185 118 F HN -0.114 nan 8.300 nan 0.000 0.552 119 P HA 0.044 nan 4.420 nan 0.000 0.272 119 P C 0.503 177.891 177.300 0.146 0.000 1.223 119 P CA -0.209 62.911 63.100 0.034 0.000 0.784 119 P CB 0.689 32.424 31.700 0.059 0.000 0.923 120 T N -2.765 111.844 114.554 0.091 0.000 3.072 120 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 120 T C 0.826 175.668 174.700 0.236 0.000 1.127 120 T CA 1.042 63.246 62.100 0.173 0.000 1.107 120 T CB -0.772 68.112 68.868 0.026 0.000 0.910 120 T HN 0.451 nan 8.240 nan 0.000 0.513 121 D N 1.300 121.776 120.400 0.127 0.000 2.340 121 D HA 0.317 4.957 4.640 -0.000 0.000 0.217 121 D C 0.625 176.937 176.300 0.020 0.000 1.081 121 D CA -0.337 53.704 54.000 0.068 0.000 0.842 121 D CB -0.425 40.403 40.800 0.047 0.000 0.934 121 D HN 0.558 nan 8.370 nan 0.000 0.511 122 A N 0.861 123.687 122.820 0.009 0.000 2.477 122 A HA 0.470 4.790 4.320 -0.000 0.000 0.246 122 A C 0.885 178.293 177.584 -0.293 0.000 1.078 122 A CA 0.035 51.990 52.037 -0.138 0.000 0.770 122 A CB -0.022 18.838 19.000 -0.234 0.000 1.011 122 A HN 0.367 nan 8.150 nan 0.000 0.494 123 T N 0.409 114.826 114.554 -0.229 0.000 2.897 123 T HA 0.408 4.758 4.350 -0.000 0.000 0.278 123 T C 1.083 175.594 174.700 -0.314 0.000 0.981 123 T CA -0.232 61.715 62.100 -0.254 0.000 0.973 123 T CB 0.651 69.437 68.868 -0.137 0.000 1.092 123 T HN 0.695 nan 8.240 nan 0.000 0.543 124 L N 0.571 121.622 121.223 -0.286 0.000 2.046 124 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 124 L C 1.900 178.648 176.870 -0.204 0.000 1.077 124 L CA 2.001 56.672 54.840 -0.280 0.000 0.747 124 L CB -1.226 40.697 42.059 -0.226 0.000 0.896 124 L HN 0.706 nan 8.230 nan 0.000 0.432 125 D N -0.090 120.226 120.400 -0.140 0.000 2.123 125 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 125 D C 1.785 178.058 176.300 -0.045 0.000 0.992 125 D CA 1.468 55.418 54.000 -0.083 0.000 0.833 125 D CB -0.238 40.529 40.800 -0.054 0.000 0.954 125 D HN 0.429 nan 8.370 nan 0.000 0.455 126 D N 0.311 120.687 120.400 -0.040 0.000 2.104 126 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 126 D C 2.314 178.672 176.300 0.096 0.000 0.994 126 D CA 0.575 54.610 54.000 0.058 0.000 0.830 126 D CB -0.340 40.506 40.800 0.076 0.000 0.959 126 D HN 0.300 nan 8.370 nan 0.000 0.452 127 I N 0.798 121.300 120.570 -0.112 0.000 2.252 127 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 127 I C 2.333 178.453 176.117 0.005 0.000 1.102 127 I CA 0.987 62.180 61.300 -0.179 0.000 1.385 127 I CB -0.128 37.539 38.000 -0.554 0.000 1.064 127 I HN -0.067 nan 8.210 nan 0.000 0.414 128 K N 0.606 120.964 120.400 -0.070 0.000 2.032 128 K HA -0.267 4.052 4.320 -0.000 0.000 0.209 128 K C 2.073 178.673 176.600 -0.000 0.000 1.048 128 K CA 1.748 57.996 56.287 -0.064 0.000 0.927 128 K CB -0.315 32.117 32.500 -0.112 0.000 0.712 128 K HN 0.360 nan 8.250 nan 0.000 0.441 129 E N 0.141 120.365 120.200 0.040 0.000 2.097 129 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 129 E C 1.863 178.533 176.600 0.117 0.000 1.000 129 E CA 1.403 57.840 56.400 0.062 0.000 0.804 129 E CB -0.165 29.582 29.700 0.077 0.000 0.740 129 E HN 0.417 nan 8.360 nan 0.000 0.454 130 W N 0.849 122.185 121.300 0.060 0.000 2.388 130 W HA -0.088 4.572 4.660 -0.000 0.000 0.294 130 W C 1.677 178.257 176.519 0.101 0.000 1.212 130 W CA 1.118 58.541 57.345 0.130 0.000 1.271 130 W CB -0.107 29.553 29.460 0.334 0.000 1.126 130 W HN 0.047 nan 8.180 nan 0.000 0.535 131 L N 0.744 122.040 121.223 0.122 0.000 2.610 131 L HA -0.035 4.305 4.340 -0.000 0.000 0.232 131 L C 2.083 178.857 176.870 -0.160 0.000 1.149 131 L CA 0.585 55.373 54.840 -0.087 0.000 0.872 131 L CB -0.579 41.462 42.059 -0.031 0.000 0.992 131 L HN 0.044 nan 8.230 nan 0.000 0.447 132 E N 0.365 120.486 120.200 -0.131 0.000 2.049 132 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 132 E C 0.771 177.303 176.600 -0.113 0.000 1.007 132 E CA 1.423 57.755 56.400 -0.114 0.000 0.809 132 E CB 0.078 29.727 29.700 -0.085 0.000 0.749 132 E HN 0.397 nan 8.360 nan 0.000 0.450 133 D N -0.503 119.814 120.400 -0.138 0.000 2.336 133 D HA 0.033 4.673 4.640 -0.000 0.000 0.228 133 D C 0.479 176.729 176.300 -0.082 0.000 1.120 133 D CA 0.324 54.263 54.000 -0.101 0.000 0.839 133 D CB 0.329 41.068 40.800 -0.101 0.000 0.932 133 D HN 0.037 nan 8.370 nan 0.000 0.509 134 K N 0.040 120.388 120.400 -0.087 0.000 2.373 134 K HA 0.389 4.709 4.320 -0.000 0.000 0.202 134 K C 0.706 177.374 176.600 0.113 0.000 1.025 134 K CA -0.135 56.156 56.287 0.005 0.000 1.115 134 K CB 1.664 34.139 32.500 -0.041 0.000 0.858 134 K HN 0.093 nan 8.250 nan 0.000 0.525 135 G N 1.761 110.607 108.800 0.076 0.000 2.484 135 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.685 135 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.685 135 G C -1.407 173.550 174.900 0.095 0.000 1.294 135 G CA -0.975 44.214 45.100 0.148 0.000 0.879 135 G HN 0.150 nan 8.290 nan 0.000 0.646 136 Q N -0.089 119.769 119.800 0.096 0.000 2.281 136 Q HA 0.461 4.800 4.340 -0.000 0.000 0.267 136 Q C -0.233 175.726 176.000 -0.067 0.000 1.053 136 Q CA -0.238 55.569 55.803 0.008 0.000 0.905 136 Q CB 0.767 29.523 28.738 0.031 0.000 1.195 136 Q HN 0.565 nan 8.270 nan 0.000 0.398 137 V N 6.624 126.403 119.914 -0.225 0.000 2.459 137 V HA 0.170 4.290 4.120 -0.000 0.000 0.295 137 V C 0.771 176.703 176.094 -0.270 0.000 1.029 137 V CA -0.356 61.697 62.300 -0.412 0.000 0.874 137 V CB 1.685 33.185 31.823 -0.539 0.000 0.985 137 V HN 0.891 nan 8.190 nan 0.000 0.438 138 L N 2.974 124.020 121.223 -0.295 0.000 2.515 138 L HA 0.365 4.705 4.340 -0.000 0.000 0.223 138 L C 0.489 177.235 176.870 -0.207 0.000 1.079 138 L CA 0.494 55.217 54.840 -0.195 0.000 0.857 138 L CB 0.249 42.173 42.059 -0.225 0.000 1.050 138 L HN 0.724 nan 8.230 nan 0.000 0.476 139 N N -0.411 118.082 118.700 -0.346 0.000 2.446 139 N HA 0.455 5.195 4.740 -0.000 0.000 0.272 139 N C -1.595 173.781 175.510 -0.223 0.000 1.127 139 N CA -0.386 52.548 53.050 -0.194 0.000 0.896 139 N CB 1.831 40.152 38.487 -0.277 0.000 1.658 139 N HN -0.065 nan 8.380 nan 0.000 0.483 140 I N 1.916 122.386 120.570 -0.167 0.000 2.418 140 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 140 I C -0.132 175.945 176.117 -0.067 0.000 1.008 140 I CA -0.545 60.659 61.300 -0.160 0.000 1.104 140 I CB 1.876 39.736 38.000 -0.233 0.000 1.264 140 I HN 0.501 nan 8.210 nan 0.000 0.438 144 R N 0.501 121.053 120.500 0.088 0.000 2.750 144 R HA 0.427 4.767 4.340 -0.000 0.000 0.281 144 R C -0.018 176.307 176.300 0.042 0.000 0.972 144 R CA -0.795 55.354 56.100 0.081 0.000 0.912 144 R CB 2.333 32.693 30.300 0.100 0.000 1.187 144 R HN 0.734 nan 8.270 nan 0.000 0.464 145 T N -0.981 113.589 114.554 0.025 0.000 2.748 145 T HA 0.093 4.443 4.350 -0.000 0.000 0.304 145 T C 1.715 176.398 174.700 -0.027 0.000 1.041 145 T CA -0.532 61.568 62.100 -0.001 0.000 1.033 145 T CB 0.471 69.343 68.868 0.007 0.000 0.995 145 T HN 0.468 nan 8.240 nan 0.000 0.536 146 L N 0.430 121.587 121.223 -0.110 0.000 2.051 146 L HA -0.187 4.153 4.340 -0.000 0.000 0.214 146 L C 2.575 179.321 176.870 -0.208 0.000 1.076 146 L CA 1.683 56.400 54.840 -0.207 0.000 0.758 146 L CB -0.700 41.145 42.059 -0.356 0.000 0.890 146 L HN 0.762 nan 8.230 nan 0.000 0.433 147 H N 0.007 119.091 119.070 0.023 0.000 2.539 147 H HA 0.069 4.625 4.556 0.000 0.000 0.267 147 H C 0.739 176.080 175.328 0.023 0.000 0.982 147 H CA 0.253 56.313 56.048 0.020 0.000 1.146 147 H CB 0.244 30.015 29.762 0.015 0.000 1.382 147 H HN 0.306 nan 8.280 nan 0.000 0.577 148 K N -1.350 119.110 120.400 0.100 0.000 3.456 148 K HA -0.098 4.222 4.320 -0.000 0.000 0.297 148 K C 0.240 176.895 176.600 0.091 0.000 1.371 148 K CA 0.515 56.851 56.287 0.082 0.000 0.916 148 K CB -1.469 31.073 32.500 0.070 0.000 1.413 148 K HN 0.289 nan 8.250 nan 0.000 0.474 149 A N 1.295 124.173 122.820 0.097 0.000 2.440 149 A HA 0.379 4.699 4.320 -0.000 0.000 0.251 149 A C -0.035 177.620 177.584 0.120 0.000 1.089 149 A CA -0.136 51.959 52.037 0.097 0.000 0.779 149 A CB 0.005 19.049 19.000 0.073 0.000 1.022 149 A HN 0.270 nan 8.150 nan 0.000 0.492 150 F N 2.098 122.033 119.950 -0.025 0.000 2.456 150 F HA 0.297 4.824 4.527 -0.000 0.000 0.358 150 F C 1.029 176.801 175.800 -0.047 0.000 1.095 150 F CA -0.216 57.754 58.000 -0.050 0.000 1.216 150 F CB 0.868 39.822 39.000 -0.077 0.000 1.125 150 F HN 0.704 nan 8.300 nan 0.000 0.549 151 K N 3.803 123.813 120.400 -0.649 0.000 2.365 151 K HA 0.184 4.504 4.320 -0.000 0.000 0.197 151 K C 1.279 177.357 176.600 -0.870 0.000 1.042 151 K CA 0.697 56.639 56.287 -0.575 0.000 0.987 151 K CB -0.118 32.181 32.500 -0.336 0.000 0.779 151 K HN 1.041 nan 8.250 nan 0.000 0.484 152 G N 1.652 109.290 108.800 -1.937 0.000 2.141 152 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 152 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 152 G C -0.023 174.539 174.900 -0.563 0.000 0.982 152 G CA 0.377 44.759 45.100 -1.196 0.000 0.662 152 G HN 0.390 nan 8.290 nan 0.000 0.527 153 S N -0.418 114.927 115.700 -0.591 0.000 2.600 153 S HA 0.886 5.356 4.470 -0.000 0.000 0.300 153 S C -0.178 174.293 174.600 -0.216 0.000 1.087 153 S CA -0.325 57.654 58.200 -0.369 0.000 0.965 153 S CB 2.939 65.849 63.200 -0.483 0.000 1.089 153 S HN 1.602 nan 8.310 nan 0.000 0.496 154 I N -2.108 118.275 120.570 -0.311 0.000 3.095 154 I HA 0.723 4.892 4.170 -0.000 0.000 0.310 154 I C -1.824 174.071 176.117 -0.369 0.000 1.196 154 I CA -1.604 59.547 61.300 -0.249 0.000 0.985 154 I CB 1.900 39.831 38.000 -0.116 0.000 1.250 154 I HN 0.642 nan 8.210 nan 0.000 0.446 155 F N 2.811 122.768 119.950 0.012 0.000 2.458 155 F HA 0.704 5.231 4.527 0.000 0.000 0.336 155 F C -0.213 175.552 175.800 -0.058 0.000 1.114 155 F CA -1.094 56.920 58.000 0.022 0.000 0.987 155 F CB 2.229 41.263 39.000 0.056 0.000 1.130 155 F HN 0.125 nan 8.300 nan 0.000 0.458 156 V N 4.036 124.018 119.914 0.113 0.000 2.656 156 V HA 0.434 4.554 4.120 -0.000 0.000 0.307 156 V C -0.749 175.236 176.094 -0.182 0.000 1.051 156 V CA -0.829 61.381 62.300 -0.150 0.000 0.893 156 V CB 2.291 33.923 31.823 -0.318 0.000 0.999 156 V HN 0.450 nan 8.190 nan 0.000 0.426 157 V N 5.499 125.212 119.914 -0.336 0.000 2.347 157 V HA 0.475 4.595 4.120 -0.000 0.000 0.280 157 V C -0.317 175.543 176.094 -0.390 0.000 1.021 157 V CA -0.452 61.662 62.300 -0.311 0.000 0.847 157 V CB 1.087 32.583 31.823 -0.544 0.000 0.990 157 V HN 0.622 nan 8.190 nan 0.000 0.444 158 F N 3.327 123.204 119.950 -0.122 0.000 2.370 158 F HA 0.252 4.779 4.527 -0.000 0.000 0.324 158 F C 1.837 177.615 175.800 -0.035 0.000 1.116 158 F CA -0.332 57.615 58.000 -0.088 0.000 1.123 158 F CB 0.788 39.757 39.000 -0.051 0.000 1.238 158 F HN 0.711 nan 8.300 nan 0.000 0.536 159 D N -0.392 120.123 120.400 0.192 0.000 2.149 159 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 159 D C 0.173 176.561 176.300 0.147 0.000 0.990 159 D CA 1.366 55.453 54.000 0.144 0.000 0.839 159 D CB -0.177 40.692 40.800 0.115 0.000 0.948 159 D HN 0.352 nan 8.370 nan 0.000 0.460 160 S N -1.659 114.135 115.700 0.158 0.000 2.570 160 S HA 0.432 4.902 4.470 -0.000 0.000 0.270 160 S C 0.953 175.626 174.600 0.122 0.000 1.149 160 S CA -0.881 57.390 58.200 0.119 0.000 0.837 160 S CB 0.927 64.180 63.200 0.087 0.000 1.124 160 S HN -0.004 nan 8.310 nan 0.000 0.465 161 I N 0.986 121.619 120.570 0.104 0.000 2.286 161 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 161 I C 2.428 178.598 176.117 0.088 0.000 1.115 161 I CA 1.513 62.883 61.300 0.117 0.000 1.392 161 I CB -0.598 37.445 38.000 0.072 0.000 1.065 161 I HN 0.717 nan 8.210 nan 0.000 0.418 162 E N 1.059 121.292 120.200 0.054 0.000 2.065 162 E HA -0.265 4.085 4.350 -0.000 0.000 0.201 162 E C 2.343 178.940 176.600 -0.005 0.000 1.016 162 E CA 2.230 58.649 56.400 0.031 0.000 0.818 162 E CB -0.336 29.381 29.700 0.029 0.000 0.749 162 E HN 0.563 nan 8.360 nan 0.000 0.453 163 S N 0.139 115.827 115.700 -0.021 0.000 2.387 163 S HA -0.002 4.468 4.470 -0.000 0.000 0.226 163 S C 2.188 176.516 174.600 -0.454 0.000 1.026 163 S CA 0.839 58.977 58.200 -0.104 0.000 0.972 163 S CB -0.243 62.975 63.200 0.029 0.000 0.814 163 S HN 0.284 nan 8.310 nan 0.000 0.477 164 A N 2.332 124.850 122.820 -0.503 0.000 1.877 164 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 164 A C 2.296 179.711 177.584 -0.283 0.000 1.186 164 A CA 1.616 53.227 52.037 -0.710 0.000 0.620 164 A CB -0.675 18.255 19.000 -0.116 0.000 0.822 164 A HN 0.593 nan 8.150 nan 0.000 0.443 165 K N -0.420 120.011 120.400 0.053 0.000 2.026 165 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 165 K C 2.245 178.856 176.600 0.018 0.000 1.048 165 K CA 1.675 58.064 56.287 0.171 0.000 0.929 165 K CB -0.220 32.386 32.500 0.177 0.000 0.713 165 K HN 0.508 nan 8.250 nan 0.000 0.439 166 K N 0.543 120.925 120.400 -0.029 0.000 2.015 166 K HA -0.239 4.081 4.320 -0.000 0.000 0.216 166 K C 2.083 178.657 176.600 -0.043 0.000 1.052 166 K CA 1.919 58.186 56.287 -0.032 0.000 0.937 166 K CB -0.320 32.163 32.500 -0.030 0.000 0.719 166 K HN 0.049 nan 8.250 nan 0.000 0.446 167 F N 1.137 120.937 119.950 -0.251 0.000 2.095 167 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 167 F C 1.831 177.539 175.800 -0.155 0.000 1.104 167 F CA 1.486 59.354 58.000 -0.220 0.000 1.232 167 F CB -0.351 38.424 39.000 -0.375 0.000 0.987 167 F HN -0.154 nan 8.300 nan 0.000 0.475 168 V N 0.356 120.118 119.914 -0.254 0.000 2.594 168 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 168 V C 1.817 177.799 176.094 -0.187 0.000 1.069 168 V CA 2.218 64.341 62.300 -0.294 0.000 1.082 168 V CB -0.723 30.886 31.823 -0.357 0.000 0.680 168 V HN 0.410 nan 8.190 nan 0.000 0.469 169 E N -0.905 119.224 120.200 -0.119 0.000 2.452 169 E HA 0.040 4.390 4.350 -0.000 0.000 0.197 169 E C 0.612 177.159 176.600 -0.088 0.000 1.022 169 E CA -0.041 56.322 56.400 -0.062 0.000 0.890 169 E CB 0.090 29.786 29.700 -0.007 0.000 0.918 169 E HN 0.438 nan 8.360 nan 0.000 0.496 170 T N 3.666 118.134 114.554 -0.142 0.000 2.793 170 T HA -0.008 4.342 4.350 -0.000 0.000 0.289 170 T C -1.750 172.875 174.700 -0.124 0.000 0.956 170 T CA -0.990 61.032 62.100 -0.129 0.000 1.177 170 T CB 0.678 69.451 68.868 -0.158 0.000 0.897 170 T HN -0.011 nan 8.240 nan 0.000 0.533 171 P HA -0.047 nan 4.420 nan 0.000 0.203 171 P C 0.845 178.112 177.300 -0.055 0.000 0.967 171 P CA 0.774 63.842 63.100 -0.054 0.000 0.946 171 P CB 0.010 31.689 31.700 -0.034 0.000 0.690 172 G N 0.231 109.010 108.800 -0.036 0.000 3.288 172 G HA2 0.241 4.200 3.960 -0.000 0.000 0.337 172 G HA3 0.241 4.200 3.960 -0.000 0.000 0.337 172 G C -0.563 174.336 174.900 -0.002 0.000 1.142 172 G CA -0.262 44.824 45.100 -0.023 0.000 1.304 172 G HN 0.199 nan 8.290 nan 0.000 0.475 173 Q N 1.068 120.867 119.800 -0.001 0.000 2.261 173 Q HA 0.431 4.771 4.340 -0.000 0.000 0.252 173 Q C -0.320 175.746 176.000 0.110 0.000 0.915 173 Q CA 0.095 55.952 55.803 0.091 0.000 0.915 173 Q CB 1.995 30.796 28.738 0.105 0.000 1.204 173 Q HN 0.354 nan 8.270 nan 0.000 0.421 174 K N 1.498 122.025 120.400 0.211 0.000 2.435 174 K HA 0.335 4.655 4.320 -0.000 0.000 0.251 174 K C -1.670 175.035 176.600 0.174 0.000 0.954 174 K CA -0.830 55.526 56.287 0.115 0.000 0.820 174 K CB 1.904 34.449 32.500 0.075 0.000 1.292 174 K HN 0.491 nan 8.250 nan 0.000 0.436 175 Y N 3.486 123.678 120.300 -0.180 0.000 2.478 175 Y HA 0.145 4.695 4.550 -0.000 0.000 0.329 175 Y C 0.201 176.064 175.900 -0.062 0.000 0.967 175 Y CA 0.147 58.108 58.100 -0.231 0.000 1.255 175 Y CB 0.177 38.316 38.460 -0.535 0.000 1.103 175 Y HN 0.701 nan 8.280 nan 0.000 0.497 176 K N 1.609 121.841 120.400 -0.279 0.000 2.331 176 K HA -0.420 3.900 4.320 -0.000 0.000 0.159 176 K C 1.255 177.834 176.600 -0.034 0.000 0.830 176 K CA 2.234 58.429 56.287 -0.153 0.000 0.383 176 K CB -0.686 31.707 32.500 -0.178 0.000 0.742 176 K HN 0.735 nan 8.250 nan 0.000 0.782 177 E N 0.846 121.046 120.200 -0.000 0.000 2.031 177 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 177 E C 0.819 177.420 176.600 0.002 0.000 0.994 177 E CA 1.577 57.982 56.400 0.008 0.000 0.800 177 E CB -0.111 29.601 29.700 0.019 0.000 0.752 177 E HN 0.616 nan 8.360 nan 0.000 0.447 178 T N 0.142 114.698 114.554 0.004 0.000 2.882 178 T HA 0.161 4.511 4.350 -0.000 0.000 0.287 178 T C -0.176 174.482 174.700 -0.068 0.000 0.992 178 T CA -1.057 61.021 62.100 -0.037 0.000 1.076 178 T CB 1.393 70.224 68.868 -0.062 0.000 0.961 178 T HN -0.227 nan 8.240 nan 0.000 0.490 179 D N 2.292 122.651 120.400 -0.070 0.000 2.389 179 D HA 0.281 4.921 4.640 -0.000 0.000 0.247 179 D C 0.051 176.268 176.300 -0.138 0.000 1.128 179 D CA -0.048 53.906 54.000 -0.078 0.000 0.884 179 D CB 0.863 41.631 40.800 -0.053 0.000 1.194 179 D HN 0.508 nan 8.370 nan 0.000 0.441 180 L N 2.106 123.233 121.223 -0.160 0.000 2.309 180 L HA 0.295 4.635 4.340 -0.000 0.000 0.282 180 L C 0.046 176.822 176.870 -0.157 0.000 1.036 180 L CA -1.104 53.590 54.840 -0.243 0.000 0.806 180 L CB 1.269 43.127 42.059 -0.335 0.000 1.220 180 L HN 0.138 nan 8.230 nan 0.000 0.429 181 L N 4.917 126.048 121.223 -0.153 0.000 2.315 181 L HA 0.378 4.718 4.340 -0.000 0.000 0.283 181 L C -0.467 176.356 176.870 -0.079 0.000 1.089 181 L CA 0.610 55.410 54.840 -0.068 0.000 0.833 181 L CB 0.098 42.158 42.059 0.002 0.000 1.170 181 L HN 0.367 nan 8.230 nan 0.000 0.442 182 I N 6.930 127.483 120.570 -0.028 0.000 2.382 182 I HA 0.393 4.563 4.170 -0.000 0.000 0.286 182 I C -0.835 175.321 176.117 0.065 0.000 1.002 182 I CA -0.488 60.810 61.300 -0.004 0.000 1.135 182 I CB 1.290 39.224 38.000 -0.110 0.000 1.288 182 I HN 0.500 nan 8.210 nan 0.000 0.448 183 L N 5.540 126.859 121.223 0.160 0.000 2.422 183 L HA 0.502 4.842 4.340 -0.000 0.000 0.264 183 L C -0.616 176.357 176.870 0.172 0.000 0.984 183 L CA -0.719 54.241 54.840 0.200 0.000 0.819 183 L CB 2.430 44.669 42.059 0.300 0.000 1.330 183 L HN 0.312 nan 8.230 nan 0.000 0.410 184 F N 1.612 121.662 119.950 0.166 0.000 2.602 184 F HA -0.050 4.478 4.527 0.000 0.000 0.367 184 F C 1.650 177.534 175.800 0.140 0.000 1.126 184 F CA 0.408 58.497 58.000 0.148 0.000 1.321 184 F CB 0.568 39.618 39.000 0.084 0.000 1.094 184 F HN 0.549 nan 8.300 nan 0.000 0.594 185 K N 1.409 122.016 120.400 0.345 0.000 2.211 185 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 185 K C 1.220 177.863 176.600 0.071 0.000 1.047 185 K CA 1.839 58.263 56.287 0.228 0.000 0.935 185 K CB -0.048 32.531 32.500 0.131 0.000 0.728 185 K HN 0.648 nan 8.250 nan 0.000 0.452 186 D N 1.160 121.615 120.400 0.091 0.000 2.133 186 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 186 D C 1.137 177.321 176.300 -0.193 0.000 0.997 186 D CA 1.287 55.270 54.000 -0.028 0.000 0.840 186 D CB -0.376 40.431 40.800 0.011 0.000 0.947 186 D HN 0.269 nan 8.370 nan 0.000 0.452 187 D N -1.331 119.019 120.400 -0.084 0.000 2.349 187 D HA -0.026 4.614 4.640 -0.000 0.000 0.215 187 D C 0.023 176.135 176.300 -0.313 0.000 1.016 187 D CA 0.033 53.951 54.000 -0.137 0.000 0.870 187 D CB -0.090 40.763 40.800 0.089 0.000 0.917 187 D HN 0.278 nan 8.370 nan 0.000 0.524 188 Y N 0.283 120.285 120.300 -0.497 0.000 2.334 188 Y HA 0.415 4.965 4.550 -0.000 0.000 0.328 188 Y C -0.770 174.669 175.900 -0.769 0.000 1.130 188 Y CA -0.743 57.039 58.100 -0.530 0.000 1.163 188 Y CB 0.436 38.579 38.460 -0.527 0.000 1.207 188 Y HN -0.332 nan 8.280 nan 0.000 0.471 189 F N 0.000 119.368 119.950 -0.970 0.000 2.286 189 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 189 F CA 0.000 57.572 58.000 -0.713 0.000 1.383 189 F CB 0.000 38.799 39.000 -0.335 0.000 1.145 189 F HN 0.000 nan 8.300 nan 0.000 0.574