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 2v25_1_B DATA FIRST_RESID 3 DATA SEQUENCE GKLESIKSKG QLIVGVKNDV PHYALLDQAT GEIKGFEVDV AKLLAKSILG DATA SEQUENCE DDKKIKLVAV NAKTRGPLLD NGSVDAVIAT FTITPERKRI YNFSEPYYQD DATA SEQUENCE AIGLLVLKEK KYKSLADMKG ANIGVAQAAT TKKAIGEAAK KIGIDVKFSE DATA SEQUENCE FPDYPSIKAA LDAKRVDAFS VDKSILLGYV DDKSEILPDS FEPQSYGIVT DATA SEQUENCE KKDDPAFAKY VDDFVKEHKN EIDALAKKWG L 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 3 G C 0.000 174.828 174.900 -0.121 0.000 0.946 3 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 4 K N 1.397 121.697 120.400 -0.166 0.000 2.025 4 K HA 0.084 4.404 4.320 -0.001 0.000 0.207 4 K C 2.317 178.645 176.600 -0.454 0.000 1.049 4 K CA 1.776 57.856 56.287 -0.344 0.000 0.933 4 K CB -0.433 31.775 32.500 -0.487 0.000 0.714 4 K HN 0.460 nan 8.250 nan 0.000 0.438 5 L N 0.504 121.512 121.223 -0.358 0.000 2.042 5 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 5 L C 1.528 178.265 176.870 -0.220 0.000 1.076 5 L CA 1.799 56.458 54.840 -0.302 0.000 0.749 5 L CB -0.206 41.756 42.059 -0.161 0.000 0.893 5 L HN 0.201 nan 8.230 nan 0.000 0.432 6 E N -0.093 120.015 120.200 -0.154 0.000 2.152 6 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 6 E C 2.322 178.851 176.600 -0.117 0.000 0.983 6 E CA 1.320 57.654 56.400 -0.109 0.000 0.818 6 E CB -0.237 29.420 29.700 -0.072 0.000 0.758 6 E HN 0.657 nan 8.360 nan 0.000 0.467 7 S N 0.128 115.741 115.700 -0.146 0.000 2.383 7 S HA -0.100 4.370 4.470 -0.001 0.000 0.227 7 S C 2.072 176.584 174.600 -0.147 0.000 1.026 7 S CA 0.694 58.813 58.200 -0.136 0.000 0.981 7 S CB -0.431 62.681 63.200 -0.147 0.000 0.818 7 S HN 0.190 nan 8.310 nan 0.000 0.472 8 I N 1.765 122.217 120.570 -0.197 0.000 2.252 8 I HA -0.155 4.015 4.170 -0.001 0.000 0.245 8 I C 2.686 178.730 176.117 -0.123 0.000 1.102 8 I CA 1.354 62.547 61.300 -0.178 0.000 1.385 8 I CB -0.260 37.600 38.000 -0.233 0.000 1.064 8 I HN 0.268 nan 8.210 nan 0.000 0.414 9 K N 0.666 120.996 120.400 -0.118 0.000 2.097 9 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 9 K C 2.314 178.876 176.600 -0.063 0.000 1.049 9 K CA 1.866 58.105 56.287 -0.080 0.000 0.933 9 K CB -0.252 32.205 32.500 -0.072 0.000 0.717 9 K HN 0.408 nan 8.250 nan 0.000 0.442 10 S N 1.896 117.555 115.700 -0.068 0.000 2.383 10 S HA -0.177 4.293 4.470 -0.001 0.000 0.227 10 S C 1.943 176.512 174.600 -0.051 0.000 1.026 10 S CA 1.319 59.487 58.200 -0.054 0.000 0.981 10 S CB -0.258 62.910 63.200 -0.054 0.000 0.818 10 S HN 0.392 nan 8.310 nan 0.000 0.472 11 K N 0.978 121.342 120.400 -0.061 0.000 2.366 11 K HA 0.277 4.597 4.320 -0.001 0.000 0.198 11 K C 1.407 177.979 176.600 -0.048 0.000 1.044 11 K CA 0.746 57.000 56.287 -0.054 0.000 0.973 11 K CB -0.763 31.700 32.500 -0.062 0.000 0.767 11 K HN 0.609 nan 8.250 nan 0.000 0.475 12 G N 1.288 110.057 108.800 -0.051 0.000 2.160 12 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.244 12 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.244 12 G C -0.441 174.434 174.900 -0.041 0.000 1.022 12 G CA 0.616 45.692 45.100 -0.041 0.000 0.741 12 G HN 0.568 nan 8.290 nan 0.000 0.508 13 Q N -1.014 118.755 119.800 -0.052 0.000 2.403 13 Q HA 0.552 4.891 4.340 -0.001 0.000 0.267 13 Q C -1.424 174.538 176.000 -0.063 0.000 0.991 13 Q CA -0.937 54.836 55.803 -0.050 0.000 0.906 13 Q CB 1.562 30.274 28.738 -0.043 0.000 1.422 13 Q HN 0.481 nan 8.270 nan 0.000 0.400 14 L N 5.694 126.882 121.223 -0.059 0.000 2.282 14 L HA 0.602 4.942 4.340 -0.001 0.000 0.288 14 L C -1.207 175.631 176.870 -0.053 0.000 1.033 14 L CA -0.698 54.105 54.840 -0.063 0.000 0.807 14 L CB 0.795 42.818 42.059 -0.060 0.000 1.209 14 L HN 0.688 nan 8.230 nan 0.000 0.423 15 I N 5.911 126.450 120.570 -0.051 0.000 2.339 15 I HA 0.372 4.542 4.170 -0.001 0.000 0.290 15 I C -0.598 175.498 176.117 -0.034 0.000 0.994 15 I CA -0.696 60.580 61.300 -0.042 0.000 1.191 15 I CB 1.746 39.722 38.000 -0.040 0.000 1.343 15 I HN 0.296 nan 8.210 nan 0.000 0.458 16 V N 4.738 124.629 119.914 -0.038 0.000 2.540 16 V HA 0.531 4.650 4.120 -0.001 0.000 0.302 16 V C 0.531 176.602 176.094 -0.037 0.000 1.035 16 V CA -0.689 61.588 62.300 -0.039 0.000 0.873 16 V CB 1.862 33.648 31.823 -0.063 0.000 0.992 16 V HN 0.883 nan 8.190 nan 0.000 0.428 17 G N 2.977 111.760 108.800 -0.028 0.000 2.355 17 G HA2 0.586 4.546 3.960 -0.001 0.000 0.276 17 G HA3 0.586 4.546 3.960 -0.001 0.000 0.276 17 G C -0.460 174.419 174.900 -0.036 0.000 1.198 17 G CA -0.135 44.948 45.100 -0.029 0.000 0.876 17 G HN 1.062 nan 8.290 nan 0.000 0.478 18 V N -0.520 119.370 119.914 -0.040 0.000 3.078 18 V HA 0.693 4.812 4.120 -0.001 0.000 0.311 18 V C -0.435 175.638 176.094 -0.035 0.000 1.138 18 V CA -1.666 60.607 62.300 -0.045 0.000 1.007 18 V CB 2.027 33.813 31.823 -0.060 0.000 1.045 18 V HN 0.520 nan 8.190 nan 0.000 0.432 19 K N 2.277 122.658 120.400 -0.031 0.000 2.132 19 K HA 0.321 4.641 4.320 -0.001 0.000 0.240 19 K C 0.393 176.988 176.600 -0.008 0.000 1.036 19 K CA 0.347 56.628 56.287 -0.009 0.000 0.888 19 K CB 0.327 32.823 32.500 -0.006 0.000 1.071 19 K HN 1.048 nan 8.250 nan 0.000 0.502 20 N N -0.442 118.266 118.700 0.014 0.000 2.160 20 N HA -0.039 4.701 4.740 -0.001 0.000 0.226 20 N C -0.394 175.115 175.510 -0.001 0.000 1.256 20 N CA -0.097 52.953 53.050 0.001 0.000 0.890 20 N CB 0.301 38.791 38.487 0.005 0.000 1.116 20 N HN 0.489 nan 8.380 nan 0.000 0.517 21 D N -0.668 119.739 120.400 0.012 0.000 2.540 21 D HA 0.136 4.776 4.640 -0.001 0.000 0.229 21 D C -0.717 175.544 176.300 -0.065 0.000 1.250 21 D CA -0.311 53.672 54.000 -0.027 0.000 0.817 21 D CB 0.051 40.895 40.800 0.072 0.000 1.060 21 D HN -0.035 nan 8.370 nan 0.000 0.508 22 V N 2.229 122.123 119.914 -0.034 0.000 2.293 22 V HA 0.362 4.482 4.120 -0.001 0.000 0.275 22 V C -2.389 173.731 176.094 0.042 0.000 1.021 22 V CA -1.713 60.571 62.300 -0.026 0.000 0.815 22 V CB 1.323 33.095 31.823 -0.086 0.000 1.025 22 V HN -0.068 nan 8.190 nan 0.000 0.448 23 P HA 0.108 nan 4.420 nan 0.000 0.265 23 P C 0.524 177.913 177.300 0.148 0.000 1.193 23 P CA 0.648 63.728 63.100 -0.034 0.000 0.765 23 P CB 0.152 31.806 31.700 -0.077 0.000 0.823 24 H N -0.090 119.074 119.070 0.156 0.000 4.291 24 H HA -0.223 4.333 4.556 -0.001 0.000 0.127 24 H C 0.552 175.807 175.328 -0.122 0.000 0.703 24 H CA 1.878 58.010 56.048 0.141 0.000 1.250 24 H CB -1.810 28.052 29.762 0.168 0.000 0.705 24 H HN 0.526 nan 8.280 nan 0.000 0.553 25 Y N 0.280 120.553 120.300 -0.045 0.000 2.382 25 Y HA 0.549 5.099 4.550 -0.001 0.000 0.292 25 Y C 1.334 177.091 175.900 -0.238 0.000 1.151 25 Y CA 0.764 58.812 58.100 -0.087 0.000 1.198 25 Y CB 1.078 39.553 38.460 0.026 0.000 1.195 25 Y HN 0.290 nan 8.280 nan 0.000 0.530 26 A N 0.681 123.499 122.820 -0.004 0.000 2.480 26 A HA 0.492 4.812 4.320 -0.001 0.000 0.302 26 A C -2.128 175.424 177.584 -0.054 0.000 1.151 26 A CA -0.326 51.663 52.037 -0.081 0.000 0.907 26 A CB -0.149 18.818 19.000 -0.055 0.000 1.487 26 A HN 0.146 nan 8.150 nan 0.000 0.396 27 L N 2.488 123.668 121.223 -0.073 0.000 2.409 27 L HA 0.779 5.119 4.340 -0.001 0.000 0.272 27 L C -0.881 175.966 176.870 -0.038 0.000 0.980 27 L CA -0.815 53.993 54.840 -0.053 0.000 0.826 27 L CB 1.761 43.782 42.059 -0.062 0.000 1.268 27 L HN 0.689 nan 8.230 nan 0.000 0.407 28 L N 4.339 125.545 121.223 -0.029 0.000 2.477 28 L HA 0.244 4.583 4.340 -0.001 0.000 0.272 28 L C -0.278 176.585 176.870 -0.011 0.000 1.157 28 L CA 0.507 55.338 54.840 -0.016 0.000 0.889 28 L CB 0.129 42.181 42.059 -0.012 0.000 1.158 28 L HN 0.690 nan 8.230 nan 0.000 0.473 29 D N 3.800 124.202 120.400 0.002 0.000 2.352 29 D HA 0.050 4.690 4.640 -0.001 0.000 0.245 29 D C 0.747 177.050 176.300 0.005 0.000 1.224 29 D CA -0.016 53.990 54.000 0.010 0.000 0.879 29 D CB 0.944 41.760 40.800 0.027 0.000 1.057 29 D HN 0.574 nan 8.370 nan 0.000 0.491 30 Q N 2.963 122.764 119.800 0.001 0.000 2.170 30 Q HA -0.131 4.209 4.340 -0.001 0.000 0.203 30 Q C 1.700 177.703 176.000 0.004 0.000 0.976 30 Q CA 1.188 56.991 55.803 0.001 0.000 0.858 30 Q CB -0.182 28.555 28.738 -0.002 0.000 0.907 30 Q HN 0.662 nan 8.270 nan 0.000 0.433 31 A N 0.964 123.788 122.820 0.006 0.000 1.969 31 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 31 A C 2.103 179.692 177.584 0.008 0.000 1.169 31 A CA 2.001 54.042 52.037 0.007 0.000 0.635 31 A CB -0.297 18.708 19.000 0.008 0.000 0.810 31 A HN 0.489 nan 8.150 nan 0.000 0.445 32 T N -6.305 108.255 114.554 0.010 0.000 3.004 32 T HA 0.431 4.780 4.350 -0.001 0.000 0.266 32 T C 1.270 175.975 174.700 0.009 0.000 0.986 32 T CA 1.065 63.172 62.100 0.011 0.000 0.902 32 T CB 0.282 69.160 68.868 0.016 0.000 1.118 32 T HN 1.713 nan 8.240 nan 0.000 0.522 33 G N 1.333 110.137 108.800 0.007 0.000 2.153 33 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.252 33 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.252 33 G C -0.249 174.653 174.900 0.004 0.000 0.994 33 G CA 0.436 45.539 45.100 0.004 0.000 0.698 33 G HN 0.861 nan 8.290 nan 0.000 0.521 34 E N -0.373 119.831 120.200 0.008 0.000 2.199 34 E HA 0.595 4.945 4.350 -0.001 0.000 0.269 34 E C 0.277 176.880 176.600 0.004 0.000 0.899 34 E CA -1.130 55.275 56.400 0.008 0.000 0.772 34 E CB 0.909 30.620 29.700 0.018 0.000 1.155 34 E HN 0.263 nan 8.360 nan 0.000 0.408 35 I N 4.161 124.727 120.570 -0.008 0.000 2.441 35 I HA 0.196 4.366 4.170 -0.001 0.000 0.287 35 I C 0.002 176.100 176.117 -0.032 0.000 1.049 35 I CA 0.085 61.370 61.300 -0.024 0.000 1.381 35 I CB 0.704 38.683 38.000 -0.036 0.000 1.409 35 I HN 0.312 nan 8.210 nan 0.000 0.523 36 K N 4.362 124.732 120.400 -0.050 0.000 2.426 36 K HA 0.865 5.184 4.320 -0.001 0.000 0.251 36 K C -0.370 176.023 176.600 -0.344 0.000 0.941 36 K CA -0.841 55.407 56.287 -0.066 0.000 0.808 36 K CB 2.646 35.222 32.500 0.126 0.000 1.265 36 K HN 0.849 nan 8.250 nan 0.000 0.432 37 G N 0.657 108.974 108.800 -0.806 0.000 2.359 37 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.293 37 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.293 37 G C -0.519 173.472 174.900 -1.514 0.000 1.300 37 G CA -0.838 43.258 45.100 -1.673 0.000 0.888 37 G HN 0.445 nan 8.290 nan 0.000 0.541 38 F N 0.624 119.593 119.950 -1.635 0.000 2.091 38 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 38 F C 2.356 177.895 175.800 -0.434 0.000 1.103 38 F CA 2.877 60.335 58.000 -0.903 0.000 1.228 38 F CB -0.110 38.507 39.000 -0.637 0.000 0.984 38 F HN 0.612 nan 8.300 nan 0.000 0.477 39 E N -0.266 119.614 120.200 -0.533 0.000 2.106 39 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 39 E C 2.339 178.708 176.600 -0.384 0.000 0.984 39 E CA 1.376 57.469 56.400 -0.511 0.000 0.806 39 E CB -0.278 29.306 29.700 -0.195 0.000 0.750 39 E HN 0.334 nan 8.360 nan 0.000 0.458 40 V N 1.851 121.582 119.914 -0.306 0.000 2.343 40 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 40 V C 1.603 177.601 176.094 -0.159 0.000 1.051 40 V CA 1.921 64.100 62.300 -0.201 0.000 1.036 40 V CB -0.399 31.326 31.823 -0.162 0.000 0.654 40 V HN 0.171 nan 8.190 nan 0.000 0.451 41 D N -0.047 120.260 120.400 -0.155 0.000 2.144 41 D HA -0.112 4.528 4.640 -0.001 0.000 0.200 41 D C 2.127 178.381 176.300 -0.077 0.000 0.978 41 D CA 1.029 55.019 54.000 -0.017 0.000 0.833 41 D CB -0.241 40.668 40.800 0.182 0.000 0.961 41 D HN 0.302 nan 8.370 nan 0.000 0.470 42 V N 1.129 120.894 119.914 -0.249 0.000 2.358 42 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 42 V C 2.489 178.487 176.094 -0.161 0.000 1.047 42 V CA 1.647 63.806 62.300 -0.234 0.000 1.035 42 V CB -0.772 30.729 31.823 -0.536 0.000 0.658 42 V HN 0.180 nan 8.190 nan 0.000 0.452 43 A N -0.096 122.597 122.820 -0.211 0.000 1.908 43 A HA -0.282 4.038 4.320 -0.001 0.000 0.218 43 A C 2.293 179.802 177.584 -0.125 0.000 1.181 43 A CA 2.203 54.136 52.037 -0.173 0.000 0.627 43 A CB -0.472 18.437 19.000 -0.152 0.000 0.818 43 A HN 0.546 nan 8.150 nan 0.000 0.445 44 K N -1.101 119.251 120.400 -0.080 0.000 2.097 44 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 44 K C 1.877 178.465 176.600 -0.020 0.000 1.049 44 K CA 1.246 57.511 56.287 -0.037 0.000 0.933 44 K CB -0.299 32.200 32.500 -0.002 0.000 0.717 44 K HN 0.382 nan 8.250 nan 0.000 0.442 45 L N 1.100 122.326 121.223 0.005 0.000 2.093 45 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 45 L C 1.986 178.856 176.870 0.001 0.000 1.085 45 L CA 1.269 56.151 54.840 0.069 0.000 0.755 45 L CB -0.408 41.741 42.059 0.149 0.000 0.904 45 L HN 0.095 nan 8.230 nan 0.000 0.435 46 L N -0.283 120.792 121.223 -0.247 0.000 2.056 46 L HA -0.057 4.283 4.340 -0.001 0.000 0.207 46 L C 2.520 179.220 176.870 -0.283 0.000 1.078 46 L CA 2.008 56.429 54.840 -0.698 0.000 0.749 46 L CB -1.108 40.464 42.059 -0.813 0.000 0.901 46 L HN 0.257 nan 8.230 nan 0.000 0.433 47 A N -0.487 122.239 122.820 -0.157 0.000 1.892 47 A HA -0.314 4.006 4.320 -0.001 0.000 0.218 47 A C 2.475 180.041 177.584 -0.031 0.000 1.188 47 A CA 2.213 54.204 52.037 -0.078 0.000 0.631 47 A CB -0.712 18.253 19.000 -0.057 0.000 0.822 47 A HN 0.507 nan 8.150 nan 0.000 0.447 48 K N -0.515 119.882 120.400 -0.006 0.000 2.063 48 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 48 K C 2.394 179.041 176.600 0.078 0.000 1.048 48 K CA 1.535 57.847 56.287 0.042 0.000 0.928 48 K CB -0.215 32.325 32.500 0.066 0.000 0.713 48 K HN 0.464 nan 8.250 nan 0.000 0.442 49 S N 0.297 116.052 115.700 0.092 0.000 2.368 49 S HA -0.091 4.378 4.470 -0.001 0.000 0.225 49 S C 1.834 176.555 174.600 0.201 0.000 1.030 49 S CA 1.192 59.510 58.200 0.197 0.000 0.999 49 S CB -0.139 63.208 63.200 0.245 0.000 0.844 49 S HN 0.327 nan 8.310 nan 0.000 0.459 50 I N 0.144 120.773 120.570 0.098 0.000 2.494 50 I HA 0.054 4.223 4.170 -0.001 0.000 0.250 50 I C 1.667 177.786 176.117 0.004 0.000 1.112 50 I CA 0.851 62.163 61.300 0.020 0.000 1.438 50 I CB -0.043 37.910 38.000 -0.077 0.000 1.111 50 I HN 0.244 nan 8.210 nan 0.000 0.431 51 L N -0.175 121.050 121.223 0.004 0.000 2.638 51 L HA 0.358 4.698 4.340 -0.001 0.000 0.232 51 L C 1.462 178.341 176.870 0.015 0.000 1.099 51 L CA 0.451 55.288 54.840 -0.004 0.000 0.883 51 L CB 0.261 42.309 42.059 -0.019 0.000 1.136 51 L HN 0.411 nan 8.230 nan 0.000 0.492 52 G N 0.395 109.216 108.800 0.035 0.000 2.148 52 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.254 52 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.254 52 G C -0.142 174.777 174.900 0.033 0.000 0.981 52 G CA 0.430 45.555 45.100 0.042 0.000 0.670 52 G HN 0.377 nan 8.290 nan 0.000 0.528 53 D N -0.286 120.128 120.400 0.024 0.000 2.738 53 D HA 0.318 4.957 4.640 -0.001 0.000 0.218 53 D C 0.698 177.005 176.300 0.013 0.000 1.345 53 D CA 0.121 54.132 54.000 0.019 0.000 0.943 53 D CB 0.892 41.699 40.800 0.011 0.000 1.514 53 D HN 0.033 nan 8.370 nan 0.000 0.585 54 D N 1.431 121.842 120.400 0.019 0.000 2.363 54 D HA -0.090 4.550 4.640 -0.001 0.000 0.220 54 D C 1.003 177.306 176.300 0.006 0.000 0.994 54 D CA 0.327 54.335 54.000 0.013 0.000 0.890 54 D CB 0.180 40.996 40.800 0.026 0.000 0.906 54 D HN 0.051 nan 8.370 nan 0.000 0.530 55 K N 0.036 120.440 120.400 0.007 0.000 2.432 55 K HA 0.069 4.388 4.320 -0.001 0.000 0.196 55 K C 1.150 177.747 176.600 -0.006 0.000 1.038 55 K CA 0.233 56.522 56.287 0.003 0.000 0.986 55 K CB -0.340 32.163 32.500 0.005 0.000 0.782 55 K HN 0.369 nan 8.250 nan 0.000 0.485 56 K N 0.926 121.320 120.400 -0.010 0.000 3.006 56 K HA 0.338 4.657 4.320 -0.001 0.000 0.262 56 K C -0.529 176.055 176.600 -0.027 0.000 1.289 56 K CA 0.003 56.279 56.287 -0.018 0.000 1.245 56 K CB -0.277 32.212 32.500 -0.019 0.000 1.614 56 K HN 0.211 nan 8.250 nan 0.000 0.322 57 I N 0.332 120.886 120.570 -0.026 0.000 2.722 57 I HA 0.251 4.421 4.170 -0.001 0.000 0.295 57 I C -1.667 174.432 176.117 -0.030 0.000 1.161 57 I CA -0.907 60.373 61.300 -0.034 0.000 1.032 57 I CB 1.996 39.973 38.000 -0.038 0.000 1.244 57 I HN 0.054 nan 8.210 nan 0.000 0.421 58 K N 7.723 128.102 120.400 -0.034 0.000 2.376 58 K HA 0.603 4.922 4.320 -0.001 0.000 0.257 58 K C -1.889 174.690 176.600 -0.033 0.000 0.939 58 K CA -0.621 55.648 56.287 -0.030 0.000 0.809 58 K CB 1.487 33.970 32.500 -0.029 0.000 1.121 58 K HN 0.592 nan 8.250 nan 0.000 0.425 59 L N 4.135 125.339 121.223 -0.031 0.000 2.307 59 L HA 0.500 4.840 4.340 -0.001 0.000 0.282 59 L C -0.675 176.178 176.870 -0.028 0.000 1.051 59 L CA -1.220 53.599 54.840 -0.034 0.000 0.804 59 L CB 1.696 43.733 42.059 -0.037 0.000 1.197 59 L HN 0.333 nan 8.230 nan 0.000 0.431 60 V N 2.362 122.258 119.914 -0.029 0.000 2.444 60 V HA 0.472 4.591 4.120 -0.001 0.000 0.294 60 V C 0.345 176.423 176.094 -0.025 0.000 1.022 60 V CA -0.764 61.521 62.300 -0.024 0.000 0.850 60 V CB 1.704 33.513 31.823 -0.023 0.000 0.992 60 V HN 0.874 nan 8.190 nan 0.000 0.426 61 A N 5.159 127.967 122.820 -0.020 0.000 2.454 61 A HA 0.634 4.954 4.320 -0.001 0.000 0.260 61 A C -0.007 177.564 177.584 -0.021 0.000 1.106 61 A CA 0.004 52.030 52.037 -0.018 0.000 0.780 61 A CB 0.267 19.262 19.000 -0.008 0.000 1.044 61 A HN 1.462 nan 8.150 nan 0.000 0.498 62 V N 1.058 120.956 119.914 -0.028 0.000 3.074 62 V HA 0.898 5.017 4.120 -0.001 0.000 0.314 62 V C -0.579 175.487 176.094 -0.046 0.000 1.117 62 V CA -0.748 61.526 62.300 -0.044 0.000 1.014 62 V CB 2.064 33.851 31.823 -0.061 0.000 1.057 62 V HN 1.105 nan 8.190 nan 0.000 0.438 63 N N 1.220 119.877 118.700 -0.073 0.000 3.167 63 N HA 0.717 5.457 4.740 -0.001 0.000 0.323 63 N C 0.717 176.136 175.510 -0.152 0.000 1.478 63 N CA -0.230 52.771 53.050 -0.082 0.000 0.753 63 N CB 1.111 39.545 38.487 -0.090 0.000 1.721 63 N HN 0.936 nan 8.380 nan 0.000 0.618 64 A N -0.344 122.378 122.820 -0.164 0.000 1.972 64 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 64 A C 1.935 179.412 177.584 -0.179 0.000 1.169 64 A CA 1.761 53.678 52.037 -0.200 0.000 0.635 64 A CB -0.777 18.151 19.000 -0.120 0.000 0.810 64 A HN 0.756 nan 8.150 nan 0.000 0.446 65 K N -0.590 119.722 120.400 -0.145 0.000 2.076 65 K HA -0.102 4.218 4.320 -0.001 0.000 0.204 65 K C 2.015 178.573 176.600 -0.069 0.000 1.051 65 K CA 1.754 57.985 56.287 -0.093 0.000 0.949 65 K CB -0.167 32.277 32.500 -0.092 0.000 0.726 65 K HN 0.591 nan 8.250 nan 0.000 0.443 66 T N -1.187 113.318 114.554 -0.083 0.000 3.051 66 T HA 0.004 4.353 4.350 -0.001 0.000 0.255 66 T C 1.812 176.477 174.700 -0.058 0.000 1.085 66 T CA 0.145 62.212 62.100 -0.055 0.000 1.109 66 T CB -0.156 68.683 68.868 -0.049 0.000 0.921 66 T HN 0.341 nan 8.240 nan 0.000 0.488 67 R N 1.406 121.837 120.500 -0.115 0.000 2.096 67 R HA 0.103 4.442 4.340 -0.001 0.000 0.235 67 R C 2.557 178.822 176.300 -0.059 0.000 1.127 67 R CA 1.520 57.548 56.100 -0.120 0.000 0.968 67 R CB -1.341 28.810 30.300 -0.248 0.000 0.861 67 R HN 0.394 nan 8.270 nan 0.000 0.440 68 G N 1.948 110.726 108.800 -0.035 0.000 2.414 68 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.215 68 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.215 68 G C -0.753 174.251 174.900 0.174 0.000 1.188 68 G CA 0.409 45.573 45.100 0.106 0.000 0.783 68 G HN 0.321 nan 8.290 nan 0.000 0.537 69 P HA -0.054 nan 4.420 nan 0.000 0.216 69 P C 1.796 179.133 177.300 0.061 0.000 1.150 69 P CA 0.644 63.797 63.100 0.088 0.000 0.837 69 P CB -0.031 31.700 31.700 0.052 0.000 0.786 70 L N -1.840 119.404 121.223 0.036 0.000 2.141 70 L HA -0.099 4.241 4.340 -0.001 0.000 0.209 70 L C 2.278 179.166 176.870 0.030 0.000 1.094 70 L CA 1.409 56.261 54.840 0.020 0.000 0.763 70 L CB -1.690 40.369 42.059 -0.001 0.000 0.908 70 L HN -0.037 nan 8.230 nan 0.000 0.437 71 L N -0.583 120.669 121.223 0.048 0.000 2.027 71 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 71 L C 1.962 178.884 176.870 0.087 0.000 1.074 71 L CA 1.763 56.641 54.840 0.063 0.000 0.745 71 L CB -0.652 41.446 42.059 0.066 0.000 0.898 71 L HN 0.213 nan 8.230 nan 0.000 0.433 72 D N -0.467 120.007 120.400 0.123 0.000 2.224 72 D HA -0.123 4.517 4.640 -0.001 0.000 0.205 72 D C 1.479 177.814 176.300 0.058 0.000 0.965 72 D CA 1.132 55.198 54.000 0.109 0.000 0.852 72 D CB -0.307 40.572 40.800 0.132 0.000 0.947 72 D HN 0.591 nan 8.370 nan 0.000 0.494 73 N N -0.512 118.215 118.700 0.044 0.000 2.336 73 N HA 0.070 4.810 4.740 -0.001 0.000 0.189 73 N C 1.272 176.787 175.510 0.009 0.000 1.113 73 N CA 0.859 53.922 53.050 0.022 0.000 0.858 73 N CB 0.298 38.795 38.487 0.017 0.000 0.970 73 N HN 0.083 nan 8.380 nan 0.000 0.471 74 G N -0.954 107.852 108.800 0.010 0.000 2.159 74 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.256 74 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.256 74 G C 0.965 175.855 174.900 -0.016 0.000 0.977 74 G CA 0.441 45.536 45.100 -0.009 0.000 0.652 74 G HN 0.354 nan 8.290 nan 0.000 0.531 75 S N -1.250 114.446 115.700 -0.007 0.000 2.423 75 S HA 0.263 4.732 4.470 -0.001 0.000 0.231 75 S C 1.068 175.658 174.600 -0.017 0.000 1.014 75 S CA 1.277 59.469 58.200 -0.013 0.000 0.965 75 S CB 0.311 63.506 63.200 -0.008 0.000 0.785 75 S HN 0.662 nan 8.310 nan 0.000 0.495 76 V N 1.542 121.449 119.914 -0.011 0.000 2.914 76 V HA 0.316 4.435 4.120 -0.001 0.000 0.314 76 V C 0.010 176.099 176.094 -0.008 0.000 1.084 76 V CA -0.764 61.528 62.300 -0.013 0.000 0.963 76 V CB 2.108 33.926 31.823 -0.009 0.000 1.025 76 V HN 0.053 nan 8.190 nan 0.000 0.432 77 D N 1.382 121.775 120.400 -0.011 0.000 2.271 77 D HA 0.337 4.977 4.640 -0.001 0.000 0.206 77 D C 0.441 176.811 176.300 0.117 0.000 0.967 77 D CA 1.201 55.201 54.000 -0.000 0.000 0.867 77 D CB 0.942 41.709 40.800 -0.056 0.000 0.960 77 D HN 0.676 nan 8.370 nan 0.000 0.509 78 A N -0.157 122.708 122.820 0.076 0.000 2.612 78 A HA 0.562 4.882 4.320 -0.001 0.000 0.293 78 A C -1.458 176.133 177.584 0.012 0.000 1.075 78 A CA -0.564 51.510 52.037 0.063 0.000 0.680 78 A CB 1.668 20.704 19.000 0.059 0.000 1.279 78 A HN -0.117 nan 8.150 nan 0.000 0.411 79 V N 1.537 121.454 119.914 0.005 0.000 2.487 79 V HA 0.516 4.636 4.120 -0.001 0.000 0.298 79 V C -0.685 175.442 176.094 0.054 0.000 1.028 79 V CA -0.133 62.189 62.300 0.036 0.000 0.860 79 V CB 1.399 33.290 31.823 0.114 0.000 0.991 79 V HN 0.655 nan 8.190 nan 0.000 0.427 80 I N 4.529 125.110 120.570 0.018 0.000 2.595 80 I HA 0.655 4.825 4.170 -0.001 0.000 0.275 80 I C 0.118 176.254 176.117 0.031 0.000 1.092 80 I CA -0.268 61.038 61.300 0.010 0.000 1.145 80 I CB 1.355 39.250 38.000 -0.175 0.000 1.276 80 I HN 0.679 nan 8.210 nan 0.000 0.497 81 A N 3.731 126.614 122.820 0.104 0.000 3.464 81 A HA 0.404 4.723 4.320 -0.001 0.000 0.243 81 A C 0.733 178.279 177.584 -0.063 0.000 1.100 81 A CA 0.001 52.040 52.037 0.003 0.000 0.957 81 A CB -0.104 18.875 19.000 -0.036 0.000 1.340 81 A HN 0.837 nan 8.150 nan 0.000 0.645 82 T N -2.017 112.420 114.554 -0.195 0.000 3.708 82 T HA -0.275 4.075 4.350 -0.001 0.000 0.375 82 T C -0.107 174.470 174.700 -0.204 0.000 0.763 82 T CA 1.497 63.139 62.100 -0.763 0.000 1.915 82 T CB -2.623 65.774 68.868 -0.785 0.000 1.783 82 T HN 1.113 nan 8.240 nan 0.000 0.734 83 F N 2.009 121.969 119.950 0.017 0.000 2.368 83 F HA 0.357 4.884 4.527 -0.001 0.000 0.362 83 F C 0.873 176.928 175.800 0.424 0.000 1.137 83 F CA -1.114 57.016 58.000 0.217 0.000 1.161 83 F CB 0.670 39.771 39.000 0.168 0.000 1.265 83 F HN 0.225 nan 8.300 nan 0.000 0.530 84 T N 6.961 121.945 114.554 0.716 0.000 2.853 84 T HA 0.186 4.536 4.350 -0.001 0.000 0.298 84 T C 0.352 175.157 174.700 0.174 0.000 0.978 84 T CA -0.002 62.360 62.100 0.437 0.000 1.152 84 T CB 0.325 69.373 68.868 0.300 0.000 0.914 84 T HN 0.359 nan 8.240 nan 0.000 0.539 85 I N 4.305 124.809 120.570 -0.111 0.000 2.471 85 I HA 0.257 4.426 4.170 -0.001 0.000 0.286 85 I C 1.069 176.965 176.117 -0.369 0.000 1.079 85 I CA -0.007 60.925 61.300 -0.614 0.000 1.398 85 I CB 0.426 38.165 38.000 -0.434 0.000 1.403 85 I HN 0.691 nan 8.210 nan 0.000 0.530 86 T N 2.784 117.088 114.554 -0.417 0.000 2.903 86 T HA 0.417 4.767 4.350 -0.001 0.000 0.299 86 T C -2.341 172.258 174.700 -0.169 0.000 1.093 86 T CA -1.940 60.048 62.100 -0.188 0.000 1.002 86 T CB 2.211 71.044 68.868 -0.059 0.000 1.127 86 T HN 0.132 nan 8.240 nan 0.000 0.488 87 P HA -0.131 nan 4.420 nan 0.000 0.216 87 P C 1.454 178.741 177.300 -0.022 0.000 1.153 87 P CA 1.152 64.218 63.100 -0.056 0.000 0.858 87 P CB 0.158 31.836 31.700 -0.036 0.000 0.789 88 E N 0.193 120.390 120.200 -0.005 0.000 2.049 88 E HA -0.260 4.090 4.350 -0.001 0.000 0.198 88 E C 2.064 178.699 176.600 0.059 0.000 1.007 88 E CA 1.378 57.793 56.400 0.024 0.000 0.809 88 E CB -0.219 29.502 29.700 0.036 0.000 0.749 88 E HN 0.109 nan 8.360 nan 0.000 0.450 89 R N 0.144 120.700 120.500 0.094 0.000 2.115 89 R HA -0.056 4.284 4.340 -0.001 0.000 0.230 89 R C 2.468 178.961 176.300 0.321 0.000 1.111 89 R CA 1.265 57.520 56.100 0.259 0.000 0.976 89 R CB -0.071 30.447 30.300 0.363 0.000 0.870 89 R HN 0.113 nan 8.270 nan 0.000 0.445 90 K N 0.318 120.805 120.400 0.146 0.000 2.280 90 K HA -0.112 4.207 4.320 -0.001 0.000 0.202 90 K C 1.832 178.503 176.600 0.118 0.000 1.047 90 K CA 0.984 57.386 56.287 0.191 0.000 0.942 90 K CB 0.023 32.557 32.500 0.056 0.000 0.739 90 K HN 0.178 nan 8.250 nan 0.000 0.457 91 R N 0.533 121.067 120.500 0.057 0.000 2.236 91 R HA 0.015 4.354 4.340 -0.001 0.000 0.208 91 R C 1.987 178.258 176.300 -0.048 0.000 1.036 91 R CA 0.916 57.020 56.100 0.008 0.000 1.001 91 R CB -0.022 30.277 30.300 -0.003 0.000 0.896 91 R HN 0.357 nan 8.270 nan 0.000 0.464 92 I N -4.932 115.570 120.570 -0.114 0.000 4.403 92 I HA 0.286 4.455 4.170 -0.001 0.000 0.331 92 I C -0.505 175.234 176.117 -0.629 0.000 1.327 92 I CA -0.458 60.620 61.300 -0.369 0.000 1.175 92 I CB 0.633 38.340 38.000 -0.490 0.000 1.165 92 I HN -0.233 nan 8.210 nan 0.000 0.413 93 Y N 0.994 121.333 120.300 0.066 0.000 2.609 93 Y HA 0.468 5.018 4.550 -0.000 0.000 0.342 93 Y C -0.632 175.241 175.900 -0.045 0.000 1.058 93 Y CA -1.215 56.841 58.100 -0.074 0.000 1.055 93 Y CB 0.968 39.224 38.460 -0.339 0.000 1.292 93 Y HN -0.127 nan 8.280 nan 0.000 0.476 94 N N 0.746 119.467 118.700 0.035 0.000 2.456 94 N HA 0.543 5.282 4.740 -0.001 0.000 0.288 94 N C -1.794 173.626 175.510 -0.151 0.000 1.059 94 N CA -0.403 52.668 53.050 0.035 0.000 0.946 94 N CB 0.930 39.437 38.487 0.033 0.000 1.150 94 N HN 0.310 nan 8.380 nan 0.000 0.479 95 F N 0.721 120.666 119.950 -0.009 0.000 2.507 95 F HA 0.324 4.851 4.527 -0.001 0.000 0.325 95 F C 0.938 176.746 175.800 0.014 0.000 1.116 95 F CA -0.941 57.046 58.000 -0.023 0.000 0.930 95 F CB 1.471 40.449 39.000 -0.036 0.000 1.146 95 F HN 0.392 nan 8.300 nan 0.000 0.447 96 S N 0.444 116.259 115.700 0.191 0.000 2.606 96 S HA 0.235 4.705 4.470 -0.001 0.000 0.257 96 S C 0.060 174.771 174.600 0.185 0.000 1.327 96 S CA -0.671 57.627 58.200 0.164 0.000 0.984 96 S CB 0.753 64.058 63.200 0.175 0.000 0.941 96 S HN 0.652 nan 8.310 nan 0.000 0.576 97 E N -0.030 120.254 120.200 0.139 0.000 2.436 97 E HA 0.249 4.598 4.350 -0.001 0.000 0.262 97 E C -2.920 173.775 176.600 0.159 0.000 1.063 97 E CA -1.441 55.029 56.400 0.117 0.000 0.944 97 E CB -1.564 28.187 29.700 0.084 0.000 0.950 97 E HN 0.703 nan 8.360 nan 0.000 0.444 98 P HA 0.083 nan 4.420 nan 0.000 0.268 98 P C -0.168 177.231 177.300 0.165 0.000 1.205 98 P CA 0.042 63.190 63.100 0.081 0.000 0.771 98 P CB -0.012 31.680 31.700 -0.013 0.000 0.858 99 Y N 0.765 121.221 120.300 0.260 0.000 2.498 99 Y HA 0.462 5.011 4.550 -0.001 0.000 0.259 99 Y C 0.021 176.226 175.900 0.508 0.000 1.086 99 Y CA -0.170 58.125 58.100 0.324 0.000 1.287 99 Y CB 0.030 38.664 38.460 0.289 0.000 1.146 99 Y HN 0.255 nan 8.280 nan 0.000 0.523 100 Y N 1.178 121.440 120.300 -0.063 0.000 2.788 100 Y HA 0.464 5.014 4.550 -0.001 0.000 0.335 100 Y C -1.874 173.960 175.900 -0.110 0.000 1.287 100 Y CA -1.579 56.580 58.100 0.099 0.000 1.068 100 Y CB 1.184 39.912 38.460 0.447 0.000 1.340 100 Y HN 0.097 nan 8.280 nan 0.000 0.449 101 Q N 1.957 121.414 119.800 -0.572 0.000 2.482 101 Q HA 0.559 4.899 4.340 -0.001 0.000 0.286 101 Q C -2.081 173.654 176.000 -0.442 0.000 1.007 101 Q CA -0.729 54.708 55.803 -0.610 0.000 0.801 101 Q CB 3.094 31.550 28.738 -0.469 0.000 1.455 101 Q HN 0.749 nan 8.270 nan 0.000 0.398 102 D N -0.450 119.716 120.400 -0.390 0.000 3.158 102 D HA 0.834 5.474 4.640 -0.001 0.000 0.314 102 D C -1.698 174.537 176.300 -0.109 0.000 1.308 102 D CA -0.038 53.902 54.000 -0.100 0.000 1.001 102 D CB 1.889 42.781 40.800 0.154 0.000 1.389 102 D HN 0.868 nan 8.370 nan 0.000 0.595 103 A N -0.020 122.789 122.820 -0.018 0.000 2.606 103 A HA 0.616 4.935 4.320 -0.001 0.000 0.293 103 A C -1.212 176.405 177.584 0.055 0.000 1.082 103 A CA -0.624 51.412 52.037 -0.002 0.000 0.685 103 A CB 0.772 19.756 19.000 -0.027 0.000 1.284 103 A HN 0.495 nan 8.150 nan 0.000 0.408 104 I N 1.325 121.959 120.570 0.107 0.000 2.575 104 I HA 0.467 4.636 4.170 -0.001 0.000 0.285 104 I C 1.050 177.319 176.117 0.253 0.000 1.085 104 I CA 0.620 62.018 61.300 0.164 0.000 1.403 104 I CB 1.290 39.403 38.000 0.188 0.000 1.409 104 I HN 0.790 nan 8.210 nan 0.000 0.557 105 G N 5.815 114.727 108.800 0.186 0.000 2.949 105 G HA2 0.789 4.748 3.960 -0.001 0.000 0.285 105 G HA3 0.789 4.748 3.960 -0.001 0.000 0.285 105 G C -1.435 173.552 174.900 0.145 0.000 1.395 105 G CA -0.692 44.536 45.100 0.213 0.000 0.901 105 G HN 0.406 nan 8.290 nan 0.000 0.519 106 L N 0.209 121.512 121.223 0.132 0.000 2.385 106 L HA 0.559 4.899 4.340 -0.001 0.000 0.273 106 L C -0.807 176.081 176.870 0.029 0.000 0.990 106 L CA -0.597 54.284 54.840 0.069 0.000 0.821 106 L CB 2.326 44.442 42.059 0.096 0.000 1.279 106 L HN 0.384 nan 8.230 nan 0.000 0.412 107 L N 5.497 126.711 121.223 -0.015 0.000 2.305 107 L HA 0.821 5.161 4.340 -0.001 0.000 0.284 107 L C -0.754 176.171 176.870 0.093 0.000 1.013 107 L CA -0.581 54.255 54.840 -0.005 0.000 0.819 107 L CB 1.507 43.478 42.059 -0.147 0.000 1.227 107 L HN 0.512 nan 8.230 nan 0.000 0.417 108 V N 2.502 122.487 119.914 0.119 0.000 3.102 108 V HA 0.533 4.653 4.120 -0.001 0.000 0.312 108 V C -0.357 175.819 176.094 0.135 0.000 1.135 108 V CA -1.090 61.317 62.300 0.179 0.000 1.022 108 V CB 1.918 33.922 31.823 0.302 0.000 1.056 108 V HN 0.681 nan 8.190 nan 0.000 0.436 109 L N 1.962 123.259 121.223 0.122 0.000 2.416 109 L HA 0.367 4.706 4.340 -0.001 0.000 0.272 109 L C 1.624 178.511 176.870 0.028 0.000 1.161 109 L CA -0.215 54.664 54.840 0.064 0.000 0.845 109 L CB 0.614 42.698 42.059 0.042 0.000 1.119 109 L HN 0.815 nan 8.230 nan 0.000 0.464 110 K N 1.724 122.136 120.400 0.019 0.000 2.147 110 K HA -0.201 4.119 4.320 -0.001 0.000 0.205 110 K C 1.719 178.297 176.600 -0.037 0.000 1.049 110 K CA 1.756 58.044 56.287 0.002 0.000 0.936 110 K CB 0.020 32.525 32.500 0.009 0.000 0.722 110 K HN 0.718 nan 8.250 nan 0.000 0.446 111 E N 1.001 121.175 120.200 -0.043 0.000 2.265 111 E HA -0.169 4.181 4.350 -0.001 0.000 0.196 111 E C 1.285 177.805 176.600 -0.133 0.000 0.996 111 E CA 0.876 57.237 56.400 -0.066 0.000 0.832 111 E CB 0.092 29.766 29.700 -0.044 0.000 0.756 111 E HN 0.018 nan 8.360 nan 0.000 0.491 112 K N 0.722 120.991 120.400 -0.218 0.000 2.288 112 K HA -0.033 4.287 4.320 -0.001 0.000 0.201 112 K C 0.416 176.715 176.600 -0.501 0.000 1.048 112 K CA 0.486 56.483 56.287 -0.485 0.000 0.956 112 K CB 0.104 32.071 32.500 -0.889 0.000 0.746 112 K HN 0.061 nan 8.250 nan 0.000 0.461 113 K N 0.020 120.263 120.400 -0.262 0.000 3.160 113 K HA -0.188 4.132 4.320 -0.001 0.000 0.280 113 K C -0.704 175.859 176.600 -0.062 0.000 1.154 113 K CA 0.690 56.900 56.287 -0.128 0.000 0.822 113 K CB -2.678 29.765 32.500 -0.095 0.000 1.239 113 K HN 0.175 nan 8.250 nan 0.000 0.489 114 Y N 0.869 121.182 120.300 0.022 0.000 2.425 114 Y HA 0.118 4.668 4.550 -0.001 0.000 0.331 114 Y C 1.761 177.679 175.900 0.030 0.000 1.157 114 Y CA -0.285 57.831 58.100 0.026 0.000 1.372 114 Y CB 0.631 39.109 38.460 0.030 0.000 1.253 114 Y HN -0.098 nan 8.280 nan 0.000 0.536 115 K N 0.671 121.193 120.400 0.202 0.000 2.464 115 K HA 0.198 4.518 4.320 -0.001 0.000 0.206 115 K C -0.090 176.572 176.600 0.102 0.000 1.186 115 K CA 0.385 56.744 56.287 0.121 0.000 0.990 115 K CB 0.783 33.332 32.500 0.082 0.000 1.003 115 K HN 0.647 nan 8.250 nan 0.000 0.562 116 S N -0.613 115.152 115.700 0.108 0.000 2.625 116 S HA 0.246 4.716 4.470 -0.001 0.000 0.271 116 S C 0.430 175.083 174.600 0.089 0.000 1.161 116 S CA -0.795 57.465 58.200 0.100 0.000 0.820 116 S CB 1.092 64.338 63.200 0.078 0.000 1.137 116 S HN -0.057 nan 8.310 nan 0.000 0.470 117 L N 1.602 122.908 121.223 0.139 0.000 2.131 117 L HA 0.183 4.522 4.340 -0.001 0.000 0.210 117 L C 2.654 179.526 176.870 0.004 0.000 1.092 117 L CA 2.587 57.468 54.840 0.068 0.000 0.759 117 L CB -1.326 40.818 42.059 0.142 0.000 0.903 117 L HN 0.976 nan 8.230 nan 0.000 0.435 118 A N -0.946 121.897 122.820 0.038 0.000 1.978 118 A HA -0.227 4.093 4.320 -0.001 0.000 0.220 118 A C 1.894 179.486 177.584 0.013 0.000 1.170 118 A CA 1.865 53.915 52.037 0.022 0.000 0.636 118 A CB -0.743 18.278 19.000 0.036 0.000 0.810 118 A HN 0.526 nan 8.150 nan 0.000 0.448 119 D N -0.412 120.006 120.400 0.030 0.000 2.350 119 D HA -0.046 4.593 4.640 -0.001 0.000 0.216 119 D C 1.367 177.661 176.300 -0.011 0.000 0.968 119 D CA 0.813 54.858 54.000 0.075 0.000 0.894 119 D CB -0.170 40.746 40.800 0.194 0.000 0.909 119 D HN 0.535 nan 8.370 nan 0.000 0.520 120 M N 0.128 119.629 119.600 -0.164 0.000 2.475 120 M HA 0.079 4.559 4.480 -0.001 0.000 0.261 120 M C 0.547 176.743 176.300 -0.174 0.000 1.177 120 M CA -0.235 54.872 55.300 -0.322 0.000 0.979 120 M CB 0.220 32.572 32.600 -0.413 0.000 1.482 120 M HN -0.254 nan 8.290 nan 0.000 0.484 121 K N 1.607 121.956 120.400 -0.085 0.000 2.491 121 K HA 0.066 4.386 4.320 -0.001 0.000 0.279 121 K C 1.130 177.697 176.600 -0.054 0.000 1.026 121 K CA 1.289 57.540 56.287 -0.059 0.000 1.070 121 K CB 0.161 32.648 32.500 -0.022 0.000 0.887 121 K HN 0.553 nan 8.250 nan 0.000 0.481 122 G N 1.998 110.754 108.800 -0.072 0.000 2.176 122 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.253 122 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.253 122 G C 0.161 175.014 174.900 -0.078 0.000 0.979 122 G CA 0.108 45.172 45.100 -0.060 0.000 0.641 122 G HN 0.939 nan 8.290 nan 0.000 0.530 123 A N -0.071 122.675 122.820 -0.124 0.000 2.445 123 A HA 0.533 4.853 4.320 -0.001 0.000 0.242 123 A C 0.485 177.971 177.584 -0.164 0.000 1.075 123 A CA 0.579 52.533 52.037 -0.139 0.000 0.777 123 A CB 0.308 19.168 19.000 -0.234 0.000 1.013 123 A HN 0.716 nan 8.150 nan 0.000 0.493 124 N N 1.676 120.317 118.700 -0.099 0.000 2.439 124 N HA 0.369 5.108 4.740 -0.001 0.000 0.249 124 N C -1.052 174.419 175.510 -0.065 0.000 1.003 124 N CA -0.169 52.827 53.050 -0.090 0.000 0.942 124 N CB 0.098 38.576 38.487 -0.015 0.000 1.115 124 N HN 0.491 nan 8.380 nan 0.000 0.505 125 I N 1.763 122.253 120.570 -0.134 0.000 2.336 125 I HA 0.348 4.518 4.170 -0.001 0.000 0.292 125 I C 1.075 177.305 176.117 0.188 0.000 0.991 125 I CA -1.071 60.219 61.300 -0.016 0.000 1.227 125 I CB 1.670 39.599 38.000 -0.119 0.000 1.366 125 I HN 0.444 nan 8.210 nan 0.000 0.466 126 G N 6.042 114.973 108.800 0.219 0.000 2.353 126 G HA2 0.539 4.498 3.960 -0.001 0.000 0.284 126 G HA3 0.539 4.498 3.960 -0.001 0.000 0.284 126 G C -0.402 174.675 174.900 0.295 0.000 1.172 126 G CA -0.246 45.031 45.100 0.295 0.000 0.854 126 G HN 0.532 nan 8.290 nan 0.000 0.485 127 V N -0.383 119.742 119.914 0.351 0.000 3.130 127 V HA 0.922 5.041 4.120 -0.001 0.000 0.310 127 V C 0.189 176.421 176.094 0.230 0.000 1.158 127 V CA -1.182 61.289 62.300 0.286 0.000 1.029 127 V CB 1.415 33.366 31.823 0.213 0.000 1.057 127 V HN 1.240 nan 8.190 nan 0.000 0.436 128 A N 1.493 124.419 122.820 0.176 0.000 2.354 128 A HA 0.556 4.876 4.320 -0.001 0.000 0.269 128 A C 0.214 177.793 177.584 -0.008 0.000 1.109 128 A CA -0.469 51.568 52.037 -0.000 0.000 0.800 128 A CB 0.108 18.976 19.000 -0.220 0.000 1.045 128 A HN 0.961 nan 8.150 nan 0.000 0.489 129 Q N 0.587 120.359 119.800 -0.046 0.000 2.283 129 Q HA 0.298 4.637 4.340 -0.001 0.000 0.301 129 Q C 1.002 176.973 176.000 -0.050 0.000 1.063 129 Q CA 1.158 56.932 55.803 -0.048 0.000 0.952 129 Q CB 0.347 29.049 28.738 -0.059 0.000 1.166 129 Q HN 1.778 nan 8.270 nan 0.000 0.381 130 A N 0.594 123.402 122.820 -0.019 0.000 3.383 130 A HA -0.207 4.113 4.320 -0.001 0.000 0.264 130 A C 0.406 178.005 177.584 0.024 0.000 1.154 130 A CA 0.781 52.821 52.037 0.005 0.000 1.179 130 A CB -1.937 17.057 19.000 -0.010 0.000 1.133 130 A HN 0.894 nan 8.150 nan 0.000 0.933 131 A N -0.358 122.479 122.820 0.029 0.000 2.264 131 A HA 0.687 5.007 4.320 -0.001 0.000 0.304 131 A C 1.439 179.063 177.584 0.067 0.000 1.100 131 A CA 0.880 52.962 52.037 0.075 0.000 0.839 131 A CB 0.192 19.274 19.000 0.138 0.000 1.121 131 A HN 1.654 nan 8.150 nan 0.000 0.496 132 T N -2.120 112.490 114.554 0.093 0.000 3.160 132 T HA -0.039 4.311 4.350 -0.001 0.000 0.257 132 T C 1.260 175.975 174.700 0.025 0.000 1.147 132 T CA 1.535 63.675 62.100 0.067 0.000 1.064 132 T CB -0.586 68.338 68.868 0.094 0.000 0.949 132 T HN 0.549 nan 8.240 nan 0.000 0.526 133 T N 1.761 116.333 114.554 0.030 0.000 2.812 133 T HA 0.011 4.361 4.350 -0.001 0.000 0.264 133 T C 1.789 176.432 174.700 -0.095 0.000 1.042 133 T CA 1.164 63.275 62.100 0.018 0.000 1.140 133 T CB -0.171 68.751 68.868 0.090 0.000 0.870 133 T HN 0.486 nan 8.240 nan 0.000 0.445 134 K N 1.440 121.699 120.400 -0.234 0.000 2.032 134 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 134 K C 2.393 178.715 176.600 -0.463 0.000 1.048 134 K CA 1.485 57.379 56.287 -0.655 0.000 0.927 134 K CB -0.124 31.957 32.500 -0.698 0.000 0.712 134 K HN 0.193 nan 8.250 nan 0.000 0.441 135 K N -0.108 120.153 120.400 -0.232 0.000 2.063 135 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 135 K C 1.966 178.523 176.600 -0.071 0.000 1.048 135 K CA 1.391 57.602 56.287 -0.126 0.000 0.928 135 K CB -0.182 32.278 32.500 -0.066 0.000 0.713 135 K HN 0.271 nan 8.250 nan 0.000 0.442 136 A N 1.078 123.868 122.820 -0.049 0.000 1.897 136 A HA -0.088 4.232 4.320 -0.001 0.000 0.215 136 A C 1.980 179.554 177.584 -0.016 0.000 1.181 136 A CA 1.062 53.096 52.037 -0.006 0.000 0.620 136 A CB -0.353 18.661 19.000 0.024 0.000 0.821 136 A HN 0.258 nan 8.150 nan 0.000 0.443 137 I N 0.165 120.716 120.570 -0.031 0.000 2.439 137 I HA -0.134 4.035 4.170 -0.001 0.000 0.251 137 I C 2.646 178.822 176.117 0.099 0.000 1.139 137 I CA 1.296 62.578 61.300 -0.029 0.000 1.438 137 I CB -1.970 36.076 38.000 0.077 0.000 1.085 137 I HN 0.343 nan 8.210 nan 0.000 0.427 138 G N 0.893 109.793 108.800 0.167 0.000 2.476 138 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.218 138 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.218 138 G C 1.613 176.560 174.900 0.079 0.000 1.164 138 G CA 1.195 46.409 45.100 0.190 0.000 0.768 138 G HN 0.400 nan 8.290 nan 0.000 0.560 139 E N 0.963 121.185 120.200 0.037 0.000 2.072 139 E HA 0.100 4.450 4.350 -0.001 0.000 0.191 139 E C 2.653 179.273 176.600 0.034 0.000 0.985 139 E CA 1.431 57.849 56.400 0.031 0.000 0.801 139 E CB -0.594 29.121 29.700 0.025 0.000 0.750 139 E HN 0.281 nan 8.360 nan 0.000 0.452 140 A N 0.971 123.804 122.820 0.022 0.000 1.902 140 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 140 A C 2.475 180.067 177.584 0.014 0.000 1.181 140 A CA 2.187 54.245 52.037 0.035 0.000 0.623 140 A CB -1.126 17.849 19.000 -0.043 0.000 0.818 140 A HN 0.408 nan 8.150 nan 0.000 0.443 141 A N -0.550 122.258 122.820 -0.020 0.000 1.902 141 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 141 A C 2.245 179.832 177.584 0.006 0.000 1.181 141 A CA 2.376 54.402 52.037 -0.019 0.000 0.623 141 A CB -0.668 18.313 19.000 -0.032 0.000 0.818 141 A HN 0.428 nan 8.150 nan 0.000 0.443 142 K N 0.074 120.486 120.400 0.020 0.000 2.097 142 K HA -0.081 4.239 4.320 -0.001 0.000 0.206 142 K C 1.987 178.600 176.600 0.022 0.000 1.049 142 K CA 1.834 58.134 56.287 0.022 0.000 0.933 142 K CB -0.521 31.995 32.500 0.027 0.000 0.717 142 K HN 0.698 nan 8.250 nan 0.000 0.442 143 K N 0.127 120.545 120.400 0.029 0.000 2.365 143 K HA 0.069 4.388 4.320 -0.001 0.000 0.199 143 K C 1.784 178.403 176.600 0.032 0.000 1.045 143 K CA 1.449 57.755 56.287 0.033 0.000 0.962 143 K CB -0.110 32.417 32.500 0.044 0.000 0.759 143 K HN 0.616 nan 8.250 nan 0.000 0.469 144 I N -4.475 116.114 120.570 0.031 0.000 4.082 144 I HA 0.346 4.515 4.170 -0.001 0.000 0.337 144 I C 0.627 176.753 176.117 0.016 0.000 1.352 144 I CA -0.081 61.236 61.300 0.027 0.000 1.097 144 I CB 0.718 38.740 38.000 0.038 0.000 1.048 144 I HN 0.059 nan 8.210 nan 0.000 0.393 145 G N 3.183 111.990 108.800 0.011 0.000 2.160 145 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 145 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 145 G C 0.084 174.983 174.900 -0.002 0.000 1.022 145 G CA 0.502 45.605 45.100 0.006 0.000 0.741 145 G HN 0.778 nan 8.290 nan 0.000 0.508 146 I N -1.815 118.750 120.570 -0.010 0.000 2.498 146 I HA 0.697 4.867 4.170 -0.001 0.000 0.301 146 I C -0.053 176.043 176.117 -0.036 0.000 0.984 146 I CA -1.341 59.944 61.300 -0.025 0.000 1.204 146 I CB 1.525 39.503 38.000 -0.038 0.000 1.362 146 I HN 0.105 nan 8.210 nan 0.000 0.471 147 D N 6.052 126.426 120.400 -0.043 0.000 2.264 147 D HA 0.400 5.040 4.640 -0.001 0.000 0.250 147 D C -0.051 176.187 176.300 -0.103 0.000 1.113 147 D CA -0.283 53.684 54.000 -0.055 0.000 0.871 147 D CB 2.121 42.897 40.800 -0.040 0.000 1.167 147 D HN 0.605 nan 8.370 nan 0.000 0.447 148 V N -1.756 118.068 119.914 -0.150 0.000 3.078 148 V HA 0.686 4.806 4.120 -0.001 0.000 0.311 148 V C -0.967 174.931 176.094 -0.328 0.000 1.138 148 V CA -1.058 61.077 62.300 -0.275 0.000 1.007 148 V CB 2.573 34.141 31.823 -0.424 0.000 1.045 148 V HN 0.410 nan 8.190 nan 0.000 0.432 149 K N 1.436 121.602 120.400 -0.390 0.000 2.281 149 K HA 0.704 5.024 4.320 -0.001 0.000 0.242 149 K C -1.667 174.617 176.600 -0.527 0.000 0.971 149 K CA -0.277 55.822 56.287 -0.313 0.000 0.834 149 K CB 2.321 34.743 32.500 -0.130 0.000 1.181 149 K HN 0.704 nan 8.250 nan 0.000 0.435 150 F N -0.146 119.802 119.950 -0.004 0.000 2.522 150 F HA 0.360 4.886 4.527 -0.000 0.000 0.324 150 F C 0.296 176.095 175.800 -0.001 0.000 1.077 150 F CA -0.575 57.430 58.000 0.010 0.000 0.944 150 F CB 2.182 41.186 39.000 0.006 0.000 1.175 150 F HN 0.177 nan 8.300 nan 0.000 0.468 151 S N 1.455 117.289 115.700 0.222 0.000 2.519 151 S HA 0.395 4.864 4.470 -0.001 0.000 0.309 151 S C -0.819 173.797 174.600 0.028 0.000 1.100 151 S CA -0.879 57.352 58.200 0.052 0.000 1.059 151 S CB 1.255 64.495 63.200 0.067 0.000 1.008 151 S HN 0.506 nan 8.310 nan 0.000 0.478 152 E N 1.826 121.920 120.200 -0.177 0.000 2.204 152 E HA 0.545 4.894 4.350 -0.001 0.000 0.276 152 E C -1.261 175.103 176.600 -0.393 0.000 0.974 152 E CA -0.366 55.964 56.400 -0.118 0.000 0.815 152 E CB 1.234 30.886 29.700 -0.080 0.000 1.119 152 E HN 0.428 nan 8.360 nan 0.000 0.393 153 F N 1.657 121.553 119.950 -0.091 0.000 2.588 153 F HA 0.286 4.813 4.527 -0.001 0.000 0.314 153 F C -1.581 174.120 175.800 -0.164 0.000 1.069 153 F CA -1.911 56.012 58.000 -0.129 0.000 0.931 153 F CB 1.889 40.784 39.000 -0.175 0.000 1.260 153 F HN 0.327 nan 8.300 nan 0.000 0.465 154 P HA 0.023 nan 4.420 nan 0.000 0.236 154 P C -0.953 176.261 177.300 -0.144 0.000 1.177 154 P CA 1.007 64.070 63.100 -0.062 0.000 0.773 154 P CB 0.104 31.779 31.700 -0.043 0.000 0.878 155 D N -3.912 116.379 120.400 -0.182 0.000 2.653 155 D HA 0.108 4.748 4.640 -0.001 0.000 0.258 155 D C 0.109 176.177 176.300 -0.386 0.000 1.252 155 D CA -0.863 52.953 54.000 -0.307 0.000 0.777 155 D CB -0.168 40.545 40.800 -0.145 0.000 1.339 155 D HN -0.324 nan 8.370 nan 0.000 0.422 156 Y N -0.637 119.560 120.300 -0.171 0.000 2.263 156 Y HA 0.145 4.695 4.550 -0.000 0.000 0.292 156 Y C -0.945 174.608 175.900 -0.579 0.000 1.130 156 Y CA 0.468 58.313 58.100 -0.424 0.000 1.179 156 Y CB -1.816 36.458 38.460 -0.309 0.000 0.998 156 Y HN 0.375 nan 8.280 nan 0.000 0.532 157 P HA -0.151 nan 4.420 nan 0.000 0.216 157 P C 1.662 178.859 177.300 -0.171 0.000 1.150 157 P CA 2.276 65.359 63.100 -0.028 0.000 0.843 157 P CB 0.015 31.777 31.700 0.104 0.000 0.787 158 S N -0.763 114.809 115.700 -0.214 0.000 2.382 158 S HA -0.117 4.353 4.470 -0.001 0.000 0.228 158 S C 1.839 176.074 174.600 -0.609 0.000 1.027 158 S CA 1.108 59.164 58.200 -0.239 0.000 0.991 158 S CB -1.021 62.149 63.200 -0.051 0.000 0.823 158 S HN 0.171 nan 8.310 nan 0.000 0.469 159 I N 1.094 121.095 120.570 -0.949 0.000 2.286 159 I HA -0.115 4.054 4.170 -0.001 0.000 0.245 159 I C 2.458 178.050 176.117 -0.875 0.000 1.104 159 I CA 1.013 61.488 61.300 -1.374 0.000 1.397 159 I CB -0.313 36.705 38.000 -1.637 0.000 1.072 159 I HN 0.159 nan 8.210 nan 0.000 0.417 160 K N 2.022 122.026 120.400 -0.660 0.000 2.097 160 K HA -0.083 4.237 4.320 -0.001 0.000 0.206 160 K C 2.063 178.599 176.600 -0.107 0.000 1.049 160 K CA 1.708 57.888 56.287 -0.179 0.000 0.933 160 K CB -0.404 32.138 32.500 0.071 0.000 0.717 160 K HN 0.266 nan 8.250 nan 0.000 0.442 161 A N 0.413 123.146 122.820 -0.145 0.000 1.933 161 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 161 A C 2.355 179.892 177.584 -0.079 0.000 1.175 161 A CA 1.905 53.898 52.037 -0.073 0.000 0.628 161 A CB -0.967 18.000 19.000 -0.056 0.000 0.814 161 A HN 0.409 nan 8.150 nan 0.000 0.444 162 A N -0.606 122.112 122.820 -0.171 0.000 1.930 162 A HA 0.008 4.328 4.320 -0.001 0.000 0.217 162 A C 2.125 179.677 177.584 -0.053 0.000 1.175 162 A CA 1.615 53.591 52.037 -0.102 0.000 0.627 162 A CB -0.563 18.324 19.000 -0.189 0.000 0.815 162 A HN 0.599 nan 8.150 nan 0.000 0.443 163 L N 0.071 121.246 121.223 -0.080 0.000 2.017 163 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 163 L C 1.656 178.546 176.870 0.033 0.000 1.073 163 L CA 2.450 57.297 54.840 0.011 0.000 0.745 163 L CB -0.533 41.564 42.059 0.063 0.000 0.894 163 L HN 0.320 nan 8.230 nan 0.000 0.432 164 D N -0.131 120.284 120.400 0.026 0.000 2.178 164 D HA -0.119 4.521 4.640 -0.001 0.000 0.201 164 D C 1.996 178.312 176.300 0.027 0.000 0.980 164 D CA 1.424 55.444 54.000 0.034 0.000 0.842 164 D CB -0.125 40.696 40.800 0.034 0.000 0.948 164 D HN 0.501 nan 8.370 nan 0.000 0.472 165 A N 0.119 122.951 122.820 0.020 0.000 2.238 165 A HA 0.002 4.321 4.320 -0.001 0.000 0.208 165 A C 0.729 178.330 177.584 0.030 0.000 1.177 165 A CA 0.201 52.252 52.037 0.023 0.000 0.804 165 A CB -0.265 18.748 19.000 0.023 0.000 0.823 165 A HN 0.196 nan 8.150 nan 0.000 0.482 166 K N -1.510 118.910 120.400 0.035 0.000 3.129 166 K HA -0.219 4.101 4.320 -0.001 0.000 0.273 166 K C 0.684 177.314 176.600 0.049 0.000 1.123 166 K CA 1.015 57.328 56.287 0.043 0.000 0.800 166 K CB -1.243 31.278 32.500 0.035 0.000 1.238 166 K HN 0.622 nan 8.250 nan 0.000 0.492 167 R N 0.330 120.863 120.500 0.055 0.000 2.246 167 R HA 0.037 4.376 4.340 -0.001 0.000 0.199 167 R C 1.013 177.371 176.300 0.096 0.000 0.984 167 R CA 1.119 57.263 56.100 0.074 0.000 1.015 167 R CB 0.433 30.789 30.300 0.093 0.000 0.930 167 R HN 0.247 nan 8.270 nan 0.000 0.475 168 V N -2.847 117.120 119.914 0.088 0.000 3.040 168 V HA 0.354 4.474 4.120 -0.001 0.000 0.312 168 V C -0.234 175.912 176.094 0.087 0.000 1.115 168 V CA -0.948 61.407 62.300 0.092 0.000 0.998 168 V CB 2.471 34.360 31.823 0.110 0.000 1.042 168 V HN -0.148 nan 8.190 nan 0.000 0.433 169 D N 1.405 121.858 120.400 0.088 0.000 2.346 169 D HA 0.472 5.112 4.640 -0.001 0.000 0.206 169 D C 0.614 177.002 176.300 0.146 0.000 1.001 169 D CA 1.546 55.630 54.000 0.139 0.000 0.871 169 D CB 1.308 42.178 40.800 0.116 0.000 0.943 169 D HN 1.018 nan 8.370 nan 0.000 0.518 170 A N 0.275 123.153 122.820 0.096 0.000 2.612 170 A HA 0.491 4.811 4.320 -0.001 0.000 0.293 170 A C -1.948 175.748 177.584 0.186 0.000 1.075 170 A CA -0.658 51.450 52.037 0.118 0.000 0.680 170 A CB 1.672 20.690 19.000 0.029 0.000 1.279 170 A HN -0.035 nan 8.150 nan 0.000 0.411 171 F N 1.858 121.812 119.950 0.007 0.000 2.427 171 F HA 0.744 5.270 4.527 -0.001 0.000 0.348 171 F C -0.247 175.561 175.800 0.015 0.000 1.125 171 F CA -1.306 56.688 58.000 -0.011 0.000 0.989 171 F CB 1.476 40.440 39.000 -0.060 0.000 1.165 171 F HN 0.505 nan 8.300 nan 0.000 0.442 172 S N 5.554 121.496 115.700 0.404 0.000 2.472 172 S HA 0.921 5.391 4.470 -0.001 0.000 0.303 172 S C -1.208 173.514 174.600 0.204 0.000 1.099 172 S CA -0.315 57.993 58.200 0.179 0.000 1.077 172 S CB 1.194 64.482 63.200 0.147 0.000 1.031 172 S HN 0.890 nan 8.310 nan 0.000 0.487 173 V N 3.140 123.071 119.914 0.030 0.000 3.304 173 V HA 0.284 4.404 4.120 -0.001 0.000 0.287 173 V C -1.699 174.379 176.094 -0.027 0.000 1.640 173 V CA -0.971 61.345 62.300 0.027 0.000 1.051 173 V CB 1.739 33.555 31.823 -0.012 0.000 1.175 173 V HN 0.945 nan 8.190 nan 0.000 0.475 174 D N 1.895 122.296 120.400 0.002 0.000 2.571 174 D HA 0.090 4.729 4.640 -0.001 0.000 0.231 174 D C 0.911 177.192 176.300 -0.031 0.000 1.133 174 D CA 0.489 54.507 54.000 0.030 0.000 0.862 174 D CB 0.559 41.416 40.800 0.094 0.000 1.179 174 D HN 0.510 nan 8.370 nan 0.000 0.474 175 K N 0.938 121.343 120.400 0.009 0.000 2.147 175 K HA -0.146 4.174 4.320 -0.001 0.000 0.205 175 K C 2.050 178.650 176.600 0.001 0.000 1.049 175 K CA 1.199 57.482 56.287 -0.006 0.000 0.936 175 K CB -0.082 32.432 32.500 0.024 0.000 0.722 175 K HN 0.482 nan 8.250 nan 0.000 0.446 176 S N 1.396 117.112 115.700 0.026 0.000 2.374 176 S HA -0.188 4.282 4.470 -0.001 0.000 0.227 176 S C 2.004 176.552 174.600 -0.087 0.000 1.037 176 S CA 1.223 59.419 58.200 -0.007 0.000 1.024 176 S CB -0.582 62.501 63.200 -0.195 0.000 0.861 176 S HN 0.217 nan 8.310 nan 0.000 0.456 177 I N 1.391 121.877 120.570 -0.140 0.000 2.333 177 I HA -0.040 4.130 4.170 -0.001 0.000 0.246 177 I C 2.372 178.438 176.117 -0.085 0.000 1.106 177 I CA 0.803 62.012 61.300 -0.151 0.000 1.411 177 I CB -0.395 37.423 38.000 -0.304 0.000 1.082 177 I HN 0.231 nan 8.210 nan 0.000 0.420 178 L N 0.366 121.480 121.223 -0.182 0.000 2.127 178 L HA -0.224 4.116 4.340 -0.001 0.000 0.211 178 L C 2.455 179.291 176.870 -0.057 0.000 1.089 178 L CA 1.229 55.937 54.840 -0.220 0.000 0.757 178 L CB -0.528 41.363 42.059 -0.280 0.000 0.899 178 L HN 0.304 nan 8.230 nan 0.000 0.434 179 L N -0.366 120.843 121.223 -0.024 0.000 2.265 179 L HA -0.136 4.203 4.340 -0.001 0.000 0.215 179 L C 2.365 179.220 176.870 -0.026 0.000 1.117 179 L CA 1.031 55.878 54.840 0.012 0.000 0.782 179 L CB -0.753 41.349 42.059 0.073 0.000 0.914 179 L HN 0.312 nan 8.230 nan 0.000 0.441 180 G N -2.094 106.658 108.800 -0.079 0.000 2.813 180 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.209 180 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.209 180 G C 0.882 175.437 174.900 -0.574 0.000 1.150 180 G CA 0.163 45.089 45.100 -0.289 0.000 0.785 180 G HN 0.352 nan 8.290 nan 0.000 0.535 181 Y N -1.288 119.007 120.300 -0.009 0.000 2.425 181 Y HA 0.331 4.881 4.550 -0.001 0.000 0.261 181 Y C 1.272 177.189 175.900 0.028 0.000 1.084 181 Y CA -0.953 57.173 58.100 0.044 0.000 1.248 181 Y CB 0.474 39.018 38.460 0.139 0.000 1.270 181 Y HN -0.034 nan 8.280 nan 0.000 0.524 182 V N 3.117 123.086 119.914 0.092 0.000 2.763 182 V HA 0.132 4.251 4.120 -0.001 0.000 0.306 182 V C -0.224 175.902 176.094 0.054 0.000 1.059 182 V CA 0.554 62.892 62.300 0.063 0.000 1.138 182 V CB 0.477 32.318 31.823 0.030 0.000 0.940 182 V HN 0.524 nan 8.190 nan 0.000 0.489 183 D N 3.133 123.567 120.400 0.057 0.000 2.812 183 D HA 0.260 4.900 4.640 -0.001 0.000 0.318 183 D C 0.466 176.789 176.300 0.039 0.000 1.234 183 D CA 0.114 54.141 54.000 0.045 0.000 0.989 183 D CB 0.441 41.272 40.800 0.052 0.000 1.442 183 D HN 0.455 nan 8.370 nan 0.000 0.537 184 D N -0.191 120.228 120.400 0.032 0.000 2.263 184 D HA -0.174 4.465 4.640 -0.001 0.000 0.208 184 D C 0.898 177.215 176.300 0.028 0.000 0.971 184 D CA 0.974 54.990 54.000 0.027 0.000 0.867 184 D CB -0.066 40.747 40.800 0.022 0.000 0.929 184 D HN 0.410 nan 8.370 nan 0.000 0.492 185 K N 0.069 120.489 120.400 0.034 0.000 2.404 185 K HA 0.102 4.422 4.320 -0.001 0.000 0.194 185 K C 0.585 177.209 176.600 0.040 0.000 1.023 185 K CA 0.001 56.307 56.287 0.032 0.000 1.094 185 K CB 0.561 33.081 32.500 0.033 0.000 0.841 185 K HN 0.225 nan 8.250 nan 0.000 0.523 186 S N 0.779 116.508 115.700 0.048 0.000 2.709 186 S HA 0.490 4.959 4.470 -0.001 0.000 0.302 186 S C -1.003 173.627 174.600 0.050 0.000 1.127 186 S CA -0.964 57.271 58.200 0.058 0.000 0.905 186 S CB 2.072 65.319 63.200 0.078 0.000 1.151 186 S HN 0.222 nan 8.310 nan 0.000 0.510 187 E N -0.169 120.065 120.200 0.056 0.000 2.390 187 E HA 0.525 4.875 4.350 -0.001 0.000 0.280 187 E C -1.607 175.021 176.600 0.047 0.000 0.992 187 E CA -1.008 55.420 56.400 0.047 0.000 0.790 187 E CB 1.158 30.886 29.700 0.047 0.000 1.248 187 E HN 0.608 nan 8.360 nan 0.000 0.447 188 I N 2.681 123.271 120.570 0.033 0.000 2.342 188 I HA 0.202 4.372 4.170 -0.001 0.000 0.291 188 I C 0.324 176.466 176.117 0.043 0.000 1.010 188 I CA -0.828 60.488 61.300 0.027 0.000 1.308 188 I CB 0.785 38.789 38.000 0.008 0.000 1.400 188 I HN 0.377 nan 8.210 nan 0.000 0.488 189 L N 8.326 129.588 121.223 0.064 0.000 2.467 189 L HA 0.108 4.448 4.340 -0.001 0.000 0.270 189 L C -0.984 175.907 176.870 0.035 0.000 1.205 189 L CA -1.188 53.694 54.840 0.071 0.000 0.828 189 L CB 0.243 42.370 42.059 0.113 0.000 1.101 189 L HN 0.451 nan 8.230 nan 0.000 0.479 190 P HA -0.078 nan 4.420 nan 0.000 0.218 190 P C 0.014 177.270 177.300 -0.073 0.000 1.149 190 P CA 1.003 64.091 63.100 -0.020 0.000 0.817 190 P CB 0.159 31.850 31.700 -0.015 0.000 0.785 191 D N -0.094 120.239 120.400 -0.113 0.000 2.313 191 D HA 0.254 4.893 4.640 -0.001 0.000 0.247 191 D C 0.140 176.152 176.300 -0.479 0.000 1.094 191 D CA 0.314 54.140 54.000 -0.291 0.000 0.925 191 D CB 1.000 41.605 40.800 -0.326 0.000 1.188 191 D HN -0.049 nan 8.370 nan 0.000 0.430 192 S N 0.373 115.710 115.700 -0.605 0.000 2.532 192 S HA 0.606 5.075 4.470 -0.001 0.000 0.301 192 S C -0.562 173.572 174.600 -0.776 0.000 1.083 192 S CA -0.613 57.280 58.200 -0.512 0.000 1.025 192 S CB 1.001 64.066 63.200 -0.225 0.000 1.056 192 S HN 0.265 nan 8.310 nan 0.000 0.494 193 F N 0.625 120.571 119.950 -0.007 0.000 2.840 193 F HA 0.454 4.981 4.527 -0.001 0.000 0.382 193 F C 0.811 176.603 175.800 -0.012 0.000 1.304 193 F CA -1.269 56.729 58.000 -0.003 0.000 1.120 193 F CB 0.016 39.023 39.000 0.011 0.000 1.607 193 F HN 0.495 nan 8.300 nan 0.000 0.482 194 E N 2.628 122.953 120.200 0.209 0.000 3.025 194 E HA -0.054 4.295 4.350 -0.001 0.000 0.248 194 E C -2.401 174.219 176.600 0.033 0.000 0.938 194 E CA -0.996 55.456 56.400 0.088 0.000 0.958 194 E CB 0.011 29.757 29.700 0.077 0.000 0.898 194 E HN 0.007 nan 8.360 nan 0.000 0.537 195 P HA -0.061 nan 4.420 nan 0.000 0.266 195 P C -1.131 176.113 177.300 -0.093 0.000 1.195 195 P CA 0.391 63.449 63.100 -0.071 0.000 0.768 195 P CB 0.577 32.222 31.700 -0.092 0.000 0.838 196 Q N 1.168 120.870 119.800 -0.164 0.000 2.341 196 Q HA 0.346 4.686 4.340 -0.001 0.000 0.268 196 Q C -0.460 175.256 176.000 -0.474 0.000 1.013 196 Q CA -0.255 55.419 55.803 -0.214 0.000 0.798 196 Q CB 1.945 30.608 28.738 -0.124 0.000 1.253 196 Q HN 0.259 nan 8.270 nan 0.000 0.457 197 S N 3.101 118.614 115.700 -0.313 0.000 2.429 197 S HA 0.548 5.018 4.470 -0.001 0.000 0.302 197 S C -1.123 173.375 174.600 -0.171 0.000 1.115 197 S CA -0.347 57.666 58.200 -0.313 0.000 1.095 197 S CB 0.192 63.287 63.200 -0.175 0.000 0.987 197 S HN 0.276 nan 8.310 nan 0.000 0.474 198 Y N 2.366 122.600 120.300 -0.110 0.000 2.330 198 Y HA 0.660 5.210 4.550 -0.001 0.000 0.336 198 Y C 0.920 176.683 175.900 -0.228 0.000 1.036 198 Y CA -1.118 56.902 58.100 -0.134 0.000 1.125 198 Y CB 1.492 39.789 38.460 -0.273 0.000 1.194 198 Y HN 0.748 nan 8.280 nan 0.000 0.469 199 G N 2.283 111.289 108.800 0.343 0.000 2.533 199 G HA2 0.641 4.601 3.960 -0.001 0.000 0.304 199 G HA3 0.641 4.601 3.960 -0.001 0.000 0.304 199 G C -1.142 174.082 174.900 0.539 0.000 1.263 199 G CA -1.022 44.349 45.100 0.451 0.000 0.964 199 G HN 0.571 nan 8.290 nan 0.000 0.479 200 I N 0.826 121.650 120.570 0.423 0.000 2.496 200 I HA 0.197 4.366 4.170 -0.001 0.000 0.285 200 I C -0.154 175.936 176.117 -0.044 0.000 1.080 200 I CA -0.305 61.097 61.300 0.169 0.000 1.404 200 I CB 1.316 39.361 38.000 0.076 0.000 1.403 200 I HN -0.079 nan 8.210 nan 0.000 0.539 201 V N 5.239 125.047 119.914 -0.177 0.000 2.459 201 V HA 0.541 4.661 4.120 -0.001 0.000 0.295 201 V C 0.230 176.185 176.094 -0.231 0.000 1.029 201 V CA -0.443 61.580 62.300 -0.461 0.000 0.874 201 V CB 1.723 33.013 31.823 -0.889 0.000 0.985 201 V HN 0.909 nan 8.190 nan 0.000 0.438 202 T N 0.903 115.346 114.554 -0.185 0.000 2.901 202 T HA 0.556 4.906 4.350 -0.001 0.000 0.293 202 T C -0.550 174.184 174.700 0.056 0.000 1.084 202 T CA -0.985 61.117 62.100 0.004 0.000 1.008 202 T CB 1.812 70.723 68.868 0.071 0.000 1.170 202 T HN 0.542 nan 8.240 nan 0.000 0.509 203 K N 0.654 121.130 120.400 0.126 0.000 2.448 203 K HA 0.133 4.453 4.320 -0.001 0.000 0.278 203 K C 1.186 177.848 176.600 0.103 0.000 1.009 203 K CA -0.376 55.991 56.287 0.133 0.000 0.995 203 K CB 0.677 33.240 32.500 0.105 0.000 0.917 203 K HN 0.695 nan 8.250 nan 0.000 0.481 204 K N 2.591 123.038 120.400 0.079 0.000 2.209 204 K HA -0.154 4.165 4.320 -0.001 0.000 0.204 204 K C 0.788 177.413 176.600 0.043 0.000 1.048 204 K CA 2.095 58.408 56.287 0.044 0.000 0.940 204 K CB 0.023 32.517 32.500 -0.010 0.000 0.729 204 K HN 0.738 nan 8.250 nan 0.000 0.451 205 D N -0.813 119.612 120.400 0.041 0.000 2.336 205 D HA -0.072 4.567 4.640 -0.001 0.000 0.229 205 D C -0.424 175.904 176.300 0.047 0.000 1.061 205 D CA 0.198 54.219 54.000 0.035 0.000 0.875 205 D CB -0.038 40.776 40.800 0.022 0.000 0.904 205 D HN 0.057 nan 8.370 nan 0.000 0.525 206 D N 0.775 121.218 120.400 0.073 0.000 2.441 206 D HA 0.135 4.774 4.640 -0.001 0.000 0.287 206 D C -1.718 174.653 176.300 0.120 0.000 1.198 206 D CA -1.745 52.312 54.000 0.096 0.000 0.894 206 D CB 1.756 42.627 40.800 0.118 0.000 1.070 206 D HN -0.074 nan 8.370 nan 0.000 0.499 207 P HA -0.101 nan 4.420 nan 0.000 0.218 207 P C 1.211 178.573 177.300 0.104 0.000 1.149 207 P CA 0.630 63.780 63.100 0.083 0.000 0.817 207 P CB 0.418 32.155 31.700 0.062 0.000 0.785 208 A N -0.516 122.376 122.820 0.120 0.000 1.873 208 A HA -0.154 4.166 4.320 -0.001 0.000 0.215 208 A C 2.205 179.921 177.584 0.221 0.000 1.186 208 A CA 1.191 53.314 52.037 0.143 0.000 0.616 208 A CB -1.776 17.296 19.000 0.121 0.000 0.823 208 A HN 0.177 nan 8.150 nan 0.000 0.442 209 F N 0.585 120.567 119.950 0.054 0.000 2.186 209 F HA -0.039 4.488 4.527 -0.001 0.000 0.299 209 F C 2.539 178.404 175.800 0.110 0.000 1.090 209 F CA 0.967 59.003 58.000 0.061 0.000 1.307 209 F CB -0.018 38.982 39.000 -0.000 0.000 1.019 209 F HN 0.283 nan 8.300 nan 0.000 0.489 210 A N 0.264 123.112 122.820 0.047 0.000 1.940 210 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 210 A C 2.224 179.799 177.584 -0.015 0.000 1.176 210 A CA 1.937 53.950 52.037 -0.040 0.000 0.631 210 A CB -0.782 18.237 19.000 0.031 0.000 0.814 210 A HN 0.460 nan 8.150 nan 0.000 0.446 211 K N -1.829 118.601 120.400 0.051 0.000 2.057 211 K HA -0.189 4.131 4.320 -0.001 0.000 0.206 211 K C 1.929 178.565 176.600 0.060 0.000 1.050 211 K CA 1.588 57.910 56.287 0.059 0.000 0.935 211 K CB -0.370 32.178 32.500 0.080 0.000 0.715 211 K HN 0.535 nan 8.250 nan 0.000 0.439 212 Y N 1.067 121.352 120.300 -0.024 0.000 2.128 212 Y HA -0.261 4.289 4.550 -0.001 0.000 0.284 212 Y C 1.879 177.747 175.900 -0.054 0.000 1.154 212 Y CA 1.671 59.762 58.100 -0.015 0.000 1.149 212 Y CB -0.173 38.296 38.460 0.014 0.000 0.976 212 Y HN -0.158 nan 8.280 nan 0.000 0.505 213 V N 0.293 120.175 119.914 -0.053 0.000 2.427 213 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 213 V C 1.965 178.081 176.094 0.037 0.000 1.051 213 V CA 2.181 64.429 62.300 -0.087 0.000 1.048 213 V CB -0.723 30.916 31.823 -0.307 0.000 0.666 213 V HN 0.431 nan 8.190 nan 0.000 0.456 214 D N 0.105 120.510 120.400 0.008 0.000 2.097 214 D HA -0.198 4.442 4.640 -0.001 0.000 0.195 214 D C 1.794 178.109 176.300 0.025 0.000 0.989 214 D CA 1.415 55.440 54.000 0.042 0.000 0.827 214 D CB -0.092 40.729 40.800 0.036 0.000 0.966 214 D HN 0.377 nan 8.370 nan 0.000 0.456 215 D N -0.574 119.814 120.400 -0.021 0.000 2.123 215 D HA -0.189 4.451 4.640 -0.001 0.000 0.196 215 D C 1.822 178.097 176.300 -0.042 0.000 0.992 215 D CA 0.618 54.586 54.000 -0.055 0.000 0.833 215 D CB -0.598 40.138 40.800 -0.107 0.000 0.954 215 D HN 0.330 nan 8.370 nan 0.000 0.455 216 F N 1.592 121.413 119.950 -0.215 0.000 2.095 216 F HA -0.250 4.276 4.527 -0.000 0.000 0.298 216 F C 2.150 178.001 175.800 0.085 0.000 1.104 216 F CA 1.228 59.168 58.000 -0.099 0.000 1.232 216 F CB -0.370 38.489 39.000 -0.234 0.000 0.987 216 F HN -0.197 nan 8.300 nan 0.000 0.475 217 V N 1.017 120.895 119.914 -0.060 0.000 2.343 217 V HA -0.303 3.817 4.120 -0.001 0.000 0.247 217 V C 2.402 178.440 176.094 -0.093 0.000 1.051 217 V CA 2.353 64.583 62.300 -0.117 0.000 1.036 217 V CB -0.750 31.143 31.823 0.117 0.000 0.654 217 V HN 0.320 nan 8.190 nan 0.000 0.451 218 K N -0.052 120.321 120.400 -0.044 0.000 2.057 218 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 218 K C 1.976 178.522 176.600 -0.089 0.000 1.049 218 K CA 1.619 57.881 56.287 -0.042 0.000 0.931 218 K CB -0.182 32.304 32.500 -0.025 0.000 0.714 218 K HN 0.553 nan 8.250 nan 0.000 0.440 219 E N -0.294 119.829 120.200 -0.128 0.000 2.482 219 E HA -0.084 4.266 4.350 -0.001 0.000 0.196 219 E C 0.399 176.735 176.600 -0.439 0.000 1.047 219 E CA 0.605 56.866 56.400 -0.230 0.000 0.869 219 E CB 0.152 29.720 29.700 -0.220 0.000 0.836 219 E HN 0.417 nan 8.360 nan 0.000 0.520 220 H N -1.415 117.469 119.070 -0.308 0.000 2.567 220 H HA 0.085 4.641 4.556 -0.001 0.000 0.267 220 H C 1.330 176.548 175.328 -0.183 0.000 1.148 220 H CA -0.124 55.740 56.048 -0.308 0.000 1.031 220 H CB 0.658 30.051 29.762 -0.615 0.000 1.691 220 H HN -0.175 nan 8.280 nan 0.000 0.588 221 K N 0.809 121.179 120.400 -0.050 0.000 2.063 221 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 221 K C 1.619 178.241 176.600 0.038 0.000 1.048 221 K CA 1.789 58.084 56.287 0.013 0.000 0.928 221 K CB -0.293 32.213 32.500 0.010 0.000 0.713 221 K HN 0.453 nan 8.250 nan 0.000 0.442 222 N N 0.593 119.298 118.700 0.008 0.000 2.188 222 N HA -0.077 4.662 4.740 -0.001 0.000 0.184 222 N C 1.792 177.331 175.510 0.049 0.000 1.018 222 N CA 1.663 54.727 53.050 0.022 0.000 0.858 222 N CB -0.364 38.122 38.487 -0.002 0.000 0.989 222 N HN 0.467 nan 8.380 nan 0.000 0.426 223 E N 0.874 121.106 120.200 0.053 0.000 2.072 223 E HA 0.028 4.378 4.350 -0.001 0.000 0.191 223 E C 2.048 178.728 176.600 0.134 0.000 0.985 223 E CA 0.453 56.908 56.400 0.092 0.000 0.801 223 E CB -0.205 29.570 29.700 0.126 0.000 0.750 223 E HN 0.363 nan 8.360 nan 0.000 0.452 224 I N 0.741 121.395 120.570 0.140 0.000 2.252 224 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 224 I C 1.847 178.143 176.117 0.298 0.000 1.102 224 I CA 1.413 62.854 61.300 0.236 0.000 1.385 224 I CB -0.288 37.836 38.000 0.207 0.000 1.064 224 I HN 0.030 nan 8.210 nan 0.000 0.414 225 D N 0.541 121.055 120.400 0.189 0.000 2.144 225 D HA -0.106 4.534 4.640 -0.001 0.000 0.199 225 D C 2.311 178.665 176.300 0.090 0.000 0.984 225 D CA 1.106 55.188 54.000 0.136 0.000 0.834 225 D CB -0.224 40.633 40.800 0.096 0.000 0.955 225 D HN 0.545 nan 8.370 nan 0.000 0.465 226 A N 0.209 123.087 122.820 0.096 0.000 1.930 226 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 226 A C 2.227 179.872 177.584 0.102 0.000 1.175 226 A CA 0.904 52.985 52.037 0.073 0.000 0.627 226 A CB -0.528 18.511 19.000 0.066 0.000 0.815 226 A HN 0.399 nan 8.150 nan 0.000 0.443 227 L N -0.864 120.479 121.223 0.201 0.000 2.056 227 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 227 L C 3.102 180.152 176.870 0.300 0.000 1.078 227 L CA 0.952 55.998 54.840 0.344 0.000 0.749 227 L CB -0.546 41.806 42.059 0.487 0.000 0.901 227 L HN 0.431 nan 8.230 nan 0.000 0.433 228 A N 0.235 123.037 122.820 -0.031 0.000 1.908 228 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 228 A C 2.299 179.733 177.584 -0.250 0.000 1.181 228 A CA 2.116 53.777 52.037 -0.626 0.000 0.627 228 A CB -0.427 18.129 19.000 -0.739 0.000 0.818 228 A HN 0.227 nan 8.150 nan 0.000 0.445 229 K N 0.580 120.920 120.400 -0.101 0.000 2.057 229 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 229 K C 2.019 178.572 176.600 -0.077 0.000 1.049 229 K CA 2.120 58.364 56.287 -0.071 0.000 0.931 229 K CB -0.360 32.117 32.500 -0.037 0.000 0.714 229 K HN 0.498 nan 8.250 nan 0.000 0.440 230 K N -0.841 119.516 120.400 -0.072 0.000 2.089 230 K HA -0.192 4.127 4.320 -0.001 0.000 0.210 230 K C 1.296 177.700 176.600 -0.325 0.000 1.048 230 K CA 1.985 58.148 56.287 -0.208 0.000 0.926 230 K CB -0.374 31.981 32.500 -0.243 0.000 0.714 230 K HN 0.305 nan 8.250 nan 0.000 0.448 231 W N 0.027 121.285 121.300 -0.069 0.000 3.345 231 W HA 0.247 4.907 4.660 -0.000 0.000 0.282 231 W C 0.945 177.400 176.519 -0.107 0.000 1.302 231 W CA 0.425 57.748 57.345 -0.037 0.000 1.724 231 W CB 0.479 29.914 29.460 -0.041 0.000 1.104 231 W HN 0.475 nan 8.180 nan 0.000 0.694 232 G N 0.427 109.206 108.800 -0.035 0.000 2.136 232 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.242 232 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.242 232 G C -0.007 174.780 174.900 -0.188 0.000 0.989 232 G CA -0.035 44.989 45.100 -0.127 0.000 0.682 232 G HN 0.193 nan 8.290 nan 0.000 0.522 233 L N 0.000 121.085 121.223 -0.230 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 233 L CA 0.000 54.671 54.840 -0.282 0.000 0.813 233 L CB 0.000 41.570 42.059 -0.814 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502