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_A 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 -0.000 0.000 0.244 3 G C 0.000 174.829 174.900 -0.118 0.000 0.946 3 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 4 K N -0.316 119.980 120.400 -0.173 0.000 2.202 4 K HA 0.400 4.720 4.320 -0.000 0.000 0.201 4 K C 2.450 178.774 176.600 -0.459 0.000 1.051 4 K CA 0.937 57.031 56.287 -0.321 0.000 0.977 4 K CB -0.497 31.756 32.500 -0.411 0.000 0.792 4 K HN 0.309 nan 8.250 nan 0.000 0.469 5 L N 0.892 121.874 121.223 -0.400 0.000 2.083 5 L HA -0.177 4.162 4.340 -0.000 0.000 0.209 5 L C 1.884 178.609 176.870 -0.242 0.000 1.083 5 L CA 1.428 56.051 54.840 -0.362 0.000 0.752 5 L CB -0.285 41.635 42.059 -0.232 0.000 0.899 5 L HN 0.192 nan 8.230 nan 0.000 0.433 6 E N -0.336 119.762 120.200 -0.170 0.000 2.072 6 E HA -0.182 4.167 4.350 -0.000 0.000 0.191 6 E C 2.360 178.883 176.600 -0.128 0.000 0.985 6 E CA 1.487 57.816 56.400 -0.120 0.000 0.801 6 E CB -0.233 29.418 29.700 -0.081 0.000 0.750 6 E HN 0.496 nan 8.360 nan 0.000 0.452 7 S N 0.277 115.886 115.700 -0.152 0.000 2.383 7 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 7 S C 2.093 176.601 174.600 -0.154 0.000 1.026 7 S CA 0.830 58.947 58.200 -0.139 0.000 0.981 7 S CB -0.500 62.617 63.200 -0.138 0.000 0.818 7 S HN 0.191 nan 8.310 nan 0.000 0.472 8 I N 1.865 122.307 120.570 -0.214 0.000 2.179 8 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 8 I C 2.754 178.784 176.117 -0.145 0.000 1.088 8 I CA 1.535 62.713 61.300 -0.203 0.000 1.357 8 I CB -0.310 37.518 38.000 -0.286 0.000 1.051 8 I HN 0.288 nan 8.210 nan 0.000 0.409 9 K N 0.357 120.674 120.400 -0.138 0.000 2.063 9 K HA -0.144 4.175 4.320 -0.000 0.000 0.208 9 K C 2.311 178.866 176.600 -0.075 0.000 1.048 9 K CA 1.756 57.985 56.287 -0.096 0.000 0.928 9 K CB -0.225 32.224 32.500 -0.085 0.000 0.713 9 K HN 0.184 nan 8.250 nan 0.000 0.442 10 S N 1.100 116.754 115.700 -0.077 0.000 2.368 10 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 10 S C 1.674 176.240 174.600 -0.057 0.000 1.030 10 S CA 1.233 59.396 58.200 -0.061 0.000 0.999 10 S CB -0.052 63.112 63.200 -0.061 0.000 0.844 10 S HN 0.280 nan 8.310 nan 0.000 0.459 11 K N 0.275 120.634 120.400 -0.068 0.000 2.211 11 K HA 0.044 4.363 4.320 -0.000 0.000 0.203 11 K C 1.375 177.943 176.600 -0.054 0.000 1.050 11 K CA 0.673 56.923 56.287 -0.061 0.000 0.945 11 K CB -0.290 32.167 32.500 -0.071 0.000 0.732 11 K HN 0.464 nan 8.250 nan 0.000 0.451 12 G N 2.127 110.892 108.800 -0.059 0.000 2.176 12 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 12 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 12 G C -0.242 174.626 174.900 -0.052 0.000 1.024 12 G CA 0.593 45.663 45.100 -0.051 0.000 0.755 12 G HN 0.411 nan 8.290 nan 0.000 0.507 13 Q N -1.286 118.475 119.800 -0.065 0.000 2.403 13 Q HA 0.561 4.901 4.340 -0.000 0.000 0.267 13 Q C -1.556 174.395 176.000 -0.081 0.000 0.991 13 Q CA -1.025 54.740 55.803 -0.063 0.000 0.906 13 Q CB 1.464 30.170 28.738 -0.052 0.000 1.422 13 Q HN 0.549 nan 8.270 nan 0.000 0.400 14 L N 4.996 126.172 121.223 -0.078 0.000 2.275 14 L HA 0.572 4.912 4.340 -0.000 0.000 0.288 14 L C -1.304 175.527 176.870 -0.066 0.000 1.046 14 L CA -0.047 54.743 54.840 -0.083 0.000 0.805 14 L CB 1.095 43.105 42.059 -0.082 0.000 1.193 14 L HN 0.631 nan 8.230 nan 0.000 0.426 15 I N 6.064 126.597 120.570 -0.062 0.000 2.321 15 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 15 I C -0.762 175.330 176.117 -0.041 0.000 0.998 15 I CA -0.719 60.552 61.300 -0.049 0.000 1.227 15 I CB 1.490 39.462 38.000 -0.047 0.000 1.368 15 I HN 0.269 nan 8.210 nan 0.000 0.466 16 V N 4.969 124.856 119.914 -0.045 0.000 2.540 16 V HA 0.525 4.644 4.120 -0.000 0.000 0.302 16 V C 0.553 176.620 176.094 -0.045 0.000 1.035 16 V CA -0.684 61.588 62.300 -0.047 0.000 0.873 16 V CB 1.810 33.593 31.823 -0.068 0.000 0.992 16 V HN 0.874 nan 8.190 nan 0.000 0.428 17 G N 3.131 111.908 108.800 -0.039 0.000 2.355 17 G HA2 0.586 4.546 3.960 -0.000 0.000 0.276 17 G HA3 0.586 4.546 3.960 -0.000 0.000 0.276 17 G C -0.464 174.410 174.900 -0.043 0.000 1.198 17 G CA -0.150 44.927 45.100 -0.039 0.000 0.876 17 G HN 1.051 nan 8.290 nan 0.000 0.478 18 V N -0.484 119.403 119.914 -0.045 0.000 3.078 18 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 18 V C -0.397 175.674 176.094 -0.039 0.000 1.138 18 V CA -1.668 60.603 62.300 -0.049 0.000 1.007 18 V CB 2.028 33.813 31.823 -0.063 0.000 1.045 18 V HN 0.532 nan 8.190 nan 0.000 0.432 19 K N 2.319 122.698 120.400 -0.035 0.000 2.149 19 K HA 0.307 4.626 4.320 -0.000 0.000 0.245 19 K C 0.353 176.947 176.600 -0.009 0.000 1.024 19 K CA 0.353 56.633 56.287 -0.013 0.000 0.899 19 K CB 0.334 32.827 32.500 -0.011 0.000 1.038 19 K HN 1.052 nan 8.250 nan 0.000 0.496 20 N N -0.355 118.353 118.700 0.013 0.000 2.194 20 N HA -0.036 4.704 4.740 -0.000 0.000 0.231 20 N C -0.442 175.072 175.510 0.006 0.000 1.247 20 N CA -0.125 52.928 53.050 0.004 0.000 0.884 20 N CB 0.305 38.796 38.487 0.007 0.000 1.146 20 N HN 0.493 nan 8.380 nan 0.000 0.516 21 D N -0.775 119.637 120.400 0.020 0.000 2.556 21 D HA 0.133 4.772 4.640 -0.000 0.000 0.237 21 D C -0.736 175.536 176.300 -0.047 0.000 1.296 21 D CA -0.275 53.720 54.000 -0.008 0.000 0.807 21 D CB 0.034 40.893 40.800 0.098 0.000 1.084 21 D HN -0.032 nan 8.370 nan 0.000 0.510 22 V N 2.077 121.977 119.914 -0.022 0.000 2.293 22 V HA 0.373 4.493 4.120 -0.000 0.000 0.275 22 V C -2.393 173.734 176.094 0.054 0.000 1.021 22 V CA -1.708 60.584 62.300 -0.015 0.000 0.815 22 V CB 1.269 33.046 31.823 -0.077 0.000 1.025 22 V HN -0.086 nan 8.190 nan 0.000 0.448 23 P HA 0.101 nan 4.420 nan 0.000 0.265 23 P C 0.563 177.972 177.300 0.181 0.000 1.193 23 P CA 0.619 63.719 63.100 -0.001 0.000 0.765 23 P CB 0.128 31.815 31.700 -0.022 0.000 0.823 24 H N -0.265 118.894 119.070 0.148 0.000 4.339 24 H HA -0.233 4.323 4.556 -0.001 0.000 0.128 24 H C 0.513 175.756 175.328 -0.142 0.000 0.719 24 H CA 1.913 58.034 56.048 0.123 0.000 1.252 24 H CB -1.763 28.086 29.762 0.145 0.000 0.741 24 H HN 0.541 nan 8.280 nan 0.000 0.528 25 Y N 0.190 120.456 120.300 -0.057 0.000 2.472 25 Y HA 0.553 5.103 4.550 -0.000 0.000 0.288 25 Y C 1.315 177.073 175.900 -0.237 0.000 1.154 25 Y CA 0.715 58.758 58.100 -0.095 0.000 1.238 25 Y CB 1.111 39.581 38.460 0.016 0.000 1.287 25 Y HN 0.282 nan 8.280 nan 0.000 0.524 26 A N 0.728 123.551 122.820 0.004 0.000 2.599 26 A HA 0.491 4.811 4.320 -0.000 0.000 0.300 26 A C -2.129 175.426 177.584 -0.049 0.000 1.151 26 A CA -0.313 51.678 52.037 -0.076 0.000 0.883 26 A CB -0.136 18.833 19.000 -0.051 0.000 1.480 26 A HN 0.144 nan 8.150 nan 0.000 0.401 27 L N 2.574 123.757 121.223 -0.067 0.000 2.381 27 L HA 0.762 5.101 4.340 -0.000 0.000 0.274 27 L C -0.815 176.035 176.870 -0.034 0.000 0.988 27 L CA -0.833 53.980 54.840 -0.046 0.000 0.824 27 L CB 1.697 43.723 42.059 -0.055 0.000 1.263 27 L HN 0.676 nan 8.230 nan 0.000 0.410 28 L N 4.447 125.655 121.223 -0.024 0.000 2.534 28 L HA 0.228 4.568 4.340 -0.000 0.000 0.271 28 L C -0.312 176.552 176.870 -0.009 0.000 1.178 28 L CA 0.560 55.392 54.840 -0.013 0.000 0.907 28 L CB 0.079 42.133 42.059 -0.009 0.000 1.164 28 L HN 0.697 nan 8.230 nan 0.000 0.482 29 D N 3.810 124.211 120.400 0.003 0.000 2.393 29 D HA 0.101 4.740 4.640 -0.000 0.000 0.232 29 D C 0.760 177.063 176.300 0.006 0.000 1.192 29 D CA 0.130 54.135 54.000 0.009 0.000 0.882 29 D CB 0.834 41.649 40.800 0.025 0.000 1.038 29 D HN 0.690 nan 8.370 nan 0.000 0.499 30 Q N 2.399 122.200 119.800 0.002 0.000 2.291 30 Q HA -0.087 4.253 4.340 -0.000 0.000 0.205 30 Q C 1.704 177.707 176.000 0.004 0.000 0.970 30 Q CA 1.029 56.833 55.803 0.002 0.000 0.876 30 Q CB 0.159 28.897 28.738 0.000 0.000 0.935 30 Q HN 0.614 nan 8.270 nan 0.000 0.455 31 A N 0.769 123.593 122.820 0.006 0.000 2.067 31 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 31 A C 2.024 179.613 177.584 0.008 0.000 1.158 31 A CA 1.637 53.678 52.037 0.006 0.000 0.661 31 A CB -0.217 18.787 19.000 0.007 0.000 0.801 31 A HN 0.445 nan 8.150 nan 0.000 0.452 32 T N -6.189 108.371 114.554 0.010 0.000 3.004 32 T HA 0.428 4.777 4.350 -0.000 0.000 0.266 32 T C 1.252 175.958 174.700 0.009 0.000 0.986 32 T CA 1.035 63.142 62.100 0.011 0.000 0.902 32 T CB 0.231 69.109 68.868 0.017 0.000 1.118 32 T HN 1.630 nan 8.240 nan 0.000 0.522 33 G N 1.151 109.955 108.800 0.007 0.000 2.179 33 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 33 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 33 G C -0.241 174.661 174.900 0.004 0.000 1.010 33 G CA 0.386 45.488 45.100 0.004 0.000 0.736 33 G HN 0.830 nan 8.290 nan 0.000 0.513 34 E N -0.395 119.809 120.200 0.007 0.000 2.210 34 E HA 0.656 5.006 4.350 -0.000 0.000 0.266 34 E C 0.338 176.941 176.600 0.005 0.000 0.883 34 E CA -0.981 55.424 56.400 0.007 0.000 0.761 34 E CB 0.847 30.558 29.700 0.018 0.000 1.156 34 E HN 0.263 nan 8.360 nan 0.000 0.412 35 I N 4.147 124.712 120.570 -0.008 0.000 2.441 35 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 35 I C 0.164 176.263 176.117 -0.030 0.000 1.049 35 I CA -0.020 61.266 61.300 -0.024 0.000 1.381 35 I CB 0.614 38.593 38.000 -0.036 0.000 1.409 35 I HN 0.285 nan 8.210 nan 0.000 0.523 36 K N 4.508 124.881 120.400 -0.045 0.000 2.422 36 K HA 0.860 5.180 4.320 -0.000 0.000 0.251 36 K C -0.363 176.045 176.600 -0.321 0.000 0.933 36 K CA -0.841 55.415 56.287 -0.053 0.000 0.798 36 K CB 2.618 35.199 32.500 0.135 0.000 1.238 36 K HN 0.851 nan 8.250 nan 0.000 0.428 37 G N 0.732 109.065 108.800 -0.778 0.000 2.356 37 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.300 37 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.300 37 G C -0.507 173.474 174.900 -1.531 0.000 1.331 37 G CA -0.855 43.264 45.100 -1.634 0.000 0.905 37 G HN 0.444 nan 8.290 nan 0.000 0.587 38 F N 0.569 119.520 119.950 -1.665 0.000 2.091 38 F HA -0.036 4.490 4.527 -0.001 0.000 0.299 38 F C 2.343 177.882 175.800 -0.435 0.000 1.103 38 F CA 2.892 60.331 58.000 -0.935 0.000 1.228 38 F CB -0.112 38.492 39.000 -0.660 0.000 0.984 38 F HN 0.615 nan 8.300 nan 0.000 0.477 39 E N -0.299 119.569 120.200 -0.553 0.000 2.106 39 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 39 E C 2.320 178.682 176.600 -0.397 0.000 0.984 39 E CA 1.362 57.444 56.400 -0.529 0.000 0.806 39 E CB -0.236 29.351 29.700 -0.189 0.000 0.750 39 E HN 0.336 nan 8.360 nan 0.000 0.458 40 V N 1.712 121.437 119.914 -0.314 0.000 2.358 40 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 40 V C 1.559 177.556 176.094 -0.163 0.000 1.047 40 V CA 1.850 64.027 62.300 -0.206 0.000 1.035 40 V CB -0.379 31.346 31.823 -0.164 0.000 0.658 40 V HN 0.175 nan 8.190 nan 0.000 0.452 41 D N 0.031 120.335 120.400 -0.160 0.000 2.144 41 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 41 D C 2.129 178.388 176.300 -0.068 0.000 0.984 41 D CA 1.060 55.052 54.000 -0.015 0.000 0.834 41 D CB -0.254 40.662 40.800 0.192 0.000 0.955 41 D HN 0.302 nan 8.370 nan 0.000 0.465 42 V N 1.132 120.902 119.914 -0.241 0.000 2.358 42 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 42 V C 2.496 178.506 176.094 -0.139 0.000 1.047 42 V CA 1.681 63.854 62.300 -0.213 0.000 1.035 42 V CB -0.800 30.712 31.823 -0.519 0.000 0.658 42 V HN 0.185 nan 8.190 nan 0.000 0.452 43 A N -0.103 122.594 122.820 -0.205 0.000 1.908 43 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 43 A C 2.292 179.799 177.584 -0.128 0.000 1.181 43 A CA 2.121 54.053 52.037 -0.175 0.000 0.627 43 A CB -0.453 18.453 19.000 -0.156 0.000 0.818 43 A HN 0.558 nan 8.150 nan 0.000 0.445 44 K N -1.088 119.265 120.400 -0.079 0.000 2.097 44 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 44 K C 1.856 178.445 176.600 -0.018 0.000 1.050 44 K CA 1.180 57.445 56.287 -0.037 0.000 0.938 44 K CB -0.302 32.198 32.500 0.000 0.000 0.718 44 K HN 0.378 nan 8.250 nan 0.000 0.442 45 L N 1.183 122.417 121.223 0.019 0.000 2.093 45 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 45 L C 2.010 178.866 176.870 -0.023 0.000 1.085 45 L CA 1.209 56.108 54.840 0.099 0.000 0.755 45 L CB -0.353 41.852 42.059 0.243 0.000 0.904 45 L HN 0.087 nan 8.230 nan 0.000 0.435 46 L N -0.449 120.595 121.223 -0.299 0.000 2.056 46 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 46 L C 2.505 179.198 176.870 -0.295 0.000 1.078 46 L CA 1.975 56.384 54.840 -0.719 0.000 0.749 46 L CB -1.080 40.484 42.059 -0.826 0.000 0.901 46 L HN 0.237 nan 8.230 nan 0.000 0.433 47 A N -0.443 122.273 122.820 -0.173 0.000 1.908 47 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 47 A C 2.358 179.912 177.584 -0.050 0.000 1.181 47 A CA 2.062 54.041 52.037 -0.096 0.000 0.627 47 A CB -0.658 18.299 19.000 -0.071 0.000 0.818 47 A HN 0.422 nan 8.150 nan 0.000 0.445 48 K N 0.211 120.598 120.400 -0.021 0.000 2.097 48 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 48 K C 2.286 178.920 176.600 0.058 0.000 1.049 48 K CA 1.796 58.099 56.287 0.028 0.000 0.933 48 K CB -0.592 31.943 32.500 0.058 0.000 0.717 48 K HN 0.365 nan 8.250 nan 0.000 0.442 49 S N -0.391 115.345 115.700 0.059 0.000 2.356 49 S HA -0.062 4.408 4.470 -0.000 0.000 0.223 49 S C 1.870 176.575 174.600 0.174 0.000 1.032 49 S CA 1.461 59.750 58.200 0.149 0.000 1.005 49 S CB -0.252 63.037 63.200 0.149 0.000 0.867 49 S HN 0.371 nan 8.310 nan 0.000 0.449 50 I N 0.275 120.887 120.570 0.071 0.000 2.277 50 I HA 0.011 4.181 4.170 -0.000 0.000 0.243 50 I C 1.611 177.717 176.117 -0.018 0.000 1.094 50 I CA 0.968 62.258 61.300 -0.017 0.000 1.393 50 I CB -0.063 37.840 38.000 -0.162 0.000 1.078 50 I HN 0.248 nan 8.210 nan 0.000 0.417 51 L N -0.225 120.986 121.223 -0.019 0.000 2.693 51 L HA 0.363 4.703 4.340 -0.000 0.000 0.235 51 L C 1.460 178.332 176.870 0.004 0.000 1.127 51 L CA 0.407 55.235 54.840 -0.020 0.000 0.914 51 L CB 0.375 42.412 42.059 -0.038 0.000 1.193 51 L HN 0.417 nan 8.230 nan 0.000 0.502 52 G N 0.139 108.954 108.800 0.025 0.000 2.162 52 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 52 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 52 G C -0.109 174.807 174.900 0.027 0.000 0.976 52 G CA 0.411 45.532 45.100 0.035 0.000 0.655 52 G HN 0.511 nan 8.290 nan 0.000 0.533 53 D N -1.617 118.793 120.400 0.017 0.000 2.891 53 D HA 0.758 5.397 4.640 -0.000 0.000 0.224 53 D C 0.299 176.603 176.300 0.007 0.000 1.321 53 D CA 0.987 54.995 54.000 0.014 0.000 0.929 53 D CB 0.047 40.851 40.800 0.007 0.000 1.551 53 D HN 0.852 nan 8.370 nan 0.000 0.574 54 D N -0.508 119.901 120.400 0.015 0.000 2.350 54 D HA 0.194 4.834 4.640 -0.000 0.000 0.216 54 D C 2.008 178.309 176.300 0.002 0.000 0.968 54 D CA 1.944 55.950 54.000 0.010 0.000 0.894 54 D CB -0.444 40.372 40.800 0.027 0.000 0.909 54 D HN 0.804 nan 8.370 nan 0.000 0.520 55 K N 0.399 120.801 120.400 0.003 0.000 2.432 55 K HA 0.088 4.408 4.320 -0.000 0.000 0.196 55 K C 1.544 178.137 176.600 -0.012 0.000 1.038 55 K CA 0.495 56.781 56.287 -0.002 0.000 0.986 55 K CB -0.490 32.012 32.500 0.002 0.000 0.782 55 K HN 0.417 nan 8.250 nan 0.000 0.485 56 K N 0.606 120.996 120.400 -0.017 0.000 3.006 56 K HA 0.362 4.681 4.320 -0.000 0.000 0.262 56 K C -0.843 175.734 176.600 -0.037 0.000 1.289 56 K CA -0.118 56.154 56.287 -0.027 0.000 1.245 56 K CB -0.650 31.833 32.500 -0.028 0.000 1.614 56 K HN 0.492 nan 8.250 nan 0.000 0.322 57 I N -0.165 120.385 120.570 -0.035 0.000 2.769 57 I HA 0.281 4.451 4.170 -0.000 0.000 0.298 57 I C -1.615 174.480 176.117 -0.037 0.000 1.128 57 I CA -0.909 60.366 61.300 -0.042 0.000 1.031 57 I CB 1.908 39.881 38.000 -0.045 0.000 1.235 57 I HN 0.012 nan 8.210 nan 0.000 0.423 58 K N 7.493 127.869 120.400 -0.041 0.000 2.426 58 K HA 0.577 4.896 4.320 -0.000 0.000 0.254 58 K C -1.893 174.684 176.600 -0.038 0.000 0.936 58 K CA -0.654 55.612 56.287 -0.035 0.000 0.801 58 K CB 1.549 34.028 32.500 -0.034 0.000 1.139 58 K HN 0.597 nan 8.250 nan 0.000 0.424 59 L N 4.024 125.226 121.223 -0.035 0.000 2.289 59 L HA 0.490 4.830 4.340 -0.000 0.000 0.285 59 L C -0.617 176.234 176.870 -0.032 0.000 1.049 59 L CA -1.199 53.619 54.840 -0.038 0.000 0.804 59 L CB 1.721 43.757 42.059 -0.039 0.000 1.195 59 L HN 0.293 nan 8.230 nan 0.000 0.428 60 V N 2.535 122.429 119.914 -0.033 0.000 2.444 60 V HA 0.476 4.596 4.120 -0.000 0.000 0.294 60 V C 0.398 176.475 176.094 -0.028 0.000 1.022 60 V CA -0.729 61.554 62.300 -0.028 0.000 0.850 60 V CB 1.674 33.480 31.823 -0.028 0.000 0.992 60 V HN 0.879 nan 8.190 nan 0.000 0.426 61 A N 5.250 128.056 122.820 -0.023 0.000 2.488 61 A HA 0.647 4.967 4.320 -0.000 0.000 0.249 61 A C -0.016 177.554 177.584 -0.023 0.000 1.083 61 A CA 0.025 52.050 52.037 -0.020 0.000 0.768 61 A CB 0.361 19.355 19.000 -0.010 0.000 1.017 61 A HN 1.480 nan 8.150 nan 0.000 0.496 62 V N 0.834 120.730 119.914 -0.030 0.000 3.102 62 V HA 0.886 5.006 4.120 -0.000 0.000 0.312 62 V C -0.616 175.452 176.094 -0.044 0.000 1.135 62 V CA -0.735 61.538 62.300 -0.044 0.000 1.022 62 V CB 2.055 33.839 31.823 -0.065 0.000 1.056 62 V HN 1.130 nan 8.190 nan 0.000 0.436 63 N N 1.127 119.787 118.700 -0.065 0.000 3.091 63 N HA 0.730 5.469 4.740 -0.000 0.000 0.329 63 N C 0.736 176.164 175.510 -0.136 0.000 1.430 63 N CA -0.228 52.780 53.050 -0.071 0.000 0.755 63 N CB 1.112 39.553 38.487 -0.075 0.000 1.626 63 N HN 0.951 nan 8.380 nan 0.000 0.614 64 A N -0.468 122.265 122.820 -0.145 0.000 1.972 64 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 64 A C 1.934 179.425 177.584 -0.156 0.000 1.169 64 A CA 1.647 53.575 52.037 -0.181 0.000 0.635 64 A CB -0.750 18.188 19.000 -0.103 0.000 0.810 64 A HN 0.743 nan 8.150 nan 0.000 0.446 65 K N -0.655 119.669 120.400 -0.126 0.000 2.137 65 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 65 K C 1.962 178.527 176.600 -0.058 0.000 1.052 65 K CA 1.632 57.872 56.287 -0.079 0.000 0.961 65 K CB -0.089 32.363 32.500 -0.080 0.000 0.741 65 K HN 0.597 nan 8.250 nan 0.000 0.452 66 T N -1.367 113.144 114.554 -0.072 0.000 3.057 66 T HA 0.016 4.366 4.350 -0.000 0.000 0.254 66 T C 1.754 176.422 174.700 -0.052 0.000 1.094 66 T CA 0.007 62.078 62.100 -0.048 0.000 1.088 66 T CB -0.103 68.739 68.868 -0.044 0.000 0.934 66 T HN 0.307 nan 8.240 nan 0.000 0.497 67 R N 1.439 121.880 120.500 -0.100 0.000 2.092 67 R HA 0.131 4.470 4.340 -0.000 0.000 0.231 67 R C 2.552 178.814 176.300 -0.064 0.000 1.119 67 R CA 1.421 57.454 56.100 -0.112 0.000 0.970 67 R CB -1.371 28.790 30.300 -0.231 0.000 0.864 67 R HN 0.372 nan 8.270 nan 0.000 0.440 68 G N 2.125 110.914 108.800 -0.019 0.000 2.453 68 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 68 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 68 G C -0.742 174.240 174.900 0.137 0.000 1.201 68 G CA 0.593 45.760 45.100 0.112 0.000 0.784 68 G HN 0.327 nan 8.290 nan 0.000 0.545 69 P HA -0.055 nan 4.420 nan 0.000 0.216 69 P C 1.970 179.301 177.300 0.051 0.000 1.150 69 P CA 0.764 63.909 63.100 0.075 0.000 0.843 69 P CB -0.100 31.626 31.700 0.043 0.000 0.787 70 L N -2.082 119.156 121.223 0.024 0.000 2.156 70 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 70 L C 2.275 179.154 176.870 0.015 0.000 1.095 70 L CA 0.751 55.596 54.840 0.009 0.000 0.770 70 L CB -0.792 41.261 42.059 -0.011 0.000 0.914 70 L HN -0.014 nan 8.230 nan 0.000 0.439 71 L N -0.138 121.094 121.223 0.016 0.000 2.056 71 L HA -0.197 4.142 4.340 -0.000 0.000 0.207 71 L C 2.068 178.996 176.870 0.096 0.000 1.078 71 L CA 1.795 56.651 54.840 0.026 0.000 0.749 71 L CB -0.647 41.372 42.059 -0.066 0.000 0.901 71 L HN 0.200 nan 8.230 nan 0.000 0.433 72 D N -0.232 120.255 120.400 0.145 0.000 2.123 72 D HA -0.180 4.459 4.640 -0.000 0.000 0.196 72 D C 1.503 177.850 176.300 0.079 0.000 0.992 72 D CA 1.502 55.590 54.000 0.146 0.000 0.833 72 D CB -0.415 40.470 40.800 0.141 0.000 0.954 72 D HN 0.543 nan 8.370 nan 0.000 0.455 73 N N -0.598 118.134 118.700 0.054 0.000 2.322 73 N HA 0.092 4.832 4.740 -0.000 0.000 0.194 73 N C 1.202 176.722 175.510 0.017 0.000 1.126 73 N CA 0.828 53.896 53.050 0.030 0.000 0.845 73 N CB 0.287 38.787 38.487 0.022 0.000 0.976 73 N HN 0.133 nan 8.380 nan 0.000 0.475 74 G N -0.290 108.522 108.800 0.020 0.000 2.148 74 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.254 74 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.254 74 G C 1.013 175.906 174.900 -0.012 0.000 0.981 74 G CA 0.732 45.833 45.100 0.002 0.000 0.670 74 G HN 0.569 nan 8.290 nan 0.000 0.528 75 S N -1.392 114.304 115.700 -0.007 0.000 2.383 75 S HA 0.242 4.712 4.470 -0.000 0.000 0.227 75 S C 1.270 175.857 174.600 -0.022 0.000 1.026 75 S CA 1.349 59.540 58.200 -0.015 0.000 0.981 75 S CB -0.223 62.971 63.200 -0.011 0.000 0.818 75 S HN 1.894 nan 8.310 nan 0.000 0.472 76 V N -0.757 119.147 119.914 -0.017 0.000 2.815 76 V HA 0.560 4.680 4.120 -0.000 0.000 0.314 76 V C -0.100 175.987 176.094 -0.012 0.000 1.064 76 V CA -0.884 61.404 62.300 -0.021 0.000 0.952 76 V CB 1.804 33.614 31.823 -0.021 0.000 1.020 76 V HN -0.063 nan 8.190 nan 0.000 0.439 77 D N 1.976 122.369 120.400 -0.011 0.000 2.240 77 D HA 0.376 5.016 4.640 -0.000 0.000 0.206 77 D C 0.713 177.101 176.300 0.147 0.000 0.963 77 D CA 1.733 55.745 54.000 0.020 0.000 0.863 77 D CB 0.926 41.695 40.800 -0.053 0.000 0.973 77 D HN 0.969 nan 8.370 nan 0.000 0.501 78 A N 0.002 122.867 122.820 0.076 0.000 2.587 78 A HA 0.578 4.898 4.320 -0.000 0.000 0.293 78 A C -1.335 176.237 177.584 -0.020 0.000 1.087 78 A CA -0.552 51.504 52.037 0.032 0.000 0.692 78 A CB 1.903 20.914 19.000 0.020 0.000 1.291 78 A HN -0.108 nan 8.150 nan 0.000 0.407 79 V N 1.610 121.501 119.914 -0.038 0.000 2.487 79 V HA 0.483 4.602 4.120 -0.000 0.000 0.298 79 V C -0.684 175.430 176.094 0.033 0.000 1.028 79 V CA -0.096 62.208 62.300 0.006 0.000 0.860 79 V CB 1.339 33.208 31.823 0.077 0.000 0.991 79 V HN 0.659 nan 8.190 nan 0.000 0.427 80 I N 4.598 125.172 120.570 0.008 0.000 2.595 80 I HA 0.644 4.814 4.170 -0.000 0.000 0.275 80 I C 0.172 176.305 176.117 0.027 0.000 1.092 80 I CA -0.235 61.071 61.300 0.010 0.000 1.145 80 I CB 1.285 39.188 38.000 -0.162 0.000 1.276 80 I HN 0.673 nan 8.210 nan 0.000 0.497 81 A N 3.696 126.570 122.820 0.090 0.000 3.422 81 A HA 0.406 4.726 4.320 -0.000 0.000 0.271 81 A C 0.754 178.290 177.584 -0.079 0.000 1.104 81 A CA -0.050 51.981 52.037 -0.010 0.000 0.899 81 A CB -0.090 18.883 19.000 -0.046 0.000 1.309 81 A HN 0.814 nan 8.150 nan 0.000 0.580 82 T N -1.937 112.480 114.554 -0.227 0.000 3.622 82 T HA -0.275 4.074 4.350 -0.000 0.000 0.380 82 T C -0.117 174.462 174.700 -0.202 0.000 0.764 82 T CA 1.484 63.120 62.100 -0.774 0.000 1.908 82 T CB -2.580 65.827 68.868 -0.769 0.000 1.771 82 T HN 1.031 nan 8.240 nan 0.000 0.706 83 F N 1.974 121.936 119.950 0.019 0.000 2.368 83 F HA 0.354 4.881 4.527 -0.001 0.000 0.362 83 F C 0.888 176.956 175.800 0.447 0.000 1.137 83 F CA -1.128 57.012 58.000 0.234 0.000 1.161 83 F CB 0.703 39.818 39.000 0.190 0.000 1.265 83 F HN 0.226 nan 8.300 nan 0.000 0.530 84 T N 6.907 121.898 114.554 0.728 0.000 2.888 84 T HA 0.188 4.537 4.350 -0.000 0.000 0.301 84 T C 0.363 175.190 174.700 0.212 0.000 1.001 84 T CA -0.012 62.363 62.100 0.459 0.000 1.147 84 T CB 0.336 69.392 68.868 0.312 0.000 0.931 84 T HN 0.357 nan 8.240 nan 0.000 0.541 85 I N 4.313 124.853 120.570 -0.049 0.000 2.471 85 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 85 I C 1.080 176.993 176.117 -0.339 0.000 1.079 85 I CA -0.035 60.943 61.300 -0.536 0.000 1.398 85 I CB 0.381 38.166 38.000 -0.359 0.000 1.403 85 I HN 0.695 nan 8.210 nan 0.000 0.530 86 T N 2.737 117.048 114.554 -0.405 0.000 2.903 86 T HA 0.422 4.772 4.350 -0.000 0.000 0.299 86 T C -2.302 172.283 174.700 -0.192 0.000 1.093 86 T CA -1.883 60.100 62.100 -0.195 0.000 1.002 86 T CB 2.157 70.980 68.868 -0.075 0.000 1.127 86 T HN 0.146 nan 8.240 nan 0.000 0.488 87 P HA -0.074 nan 4.420 nan 0.000 0.215 87 P C 1.355 178.626 177.300 -0.049 0.000 1.153 87 P CA 1.025 64.079 63.100 -0.076 0.000 0.853 87 P CB 0.186 31.858 31.700 -0.048 0.000 0.788 88 E N -0.188 119.993 120.200 -0.031 0.000 2.077 88 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 88 E C 2.050 178.663 176.600 0.023 0.000 0.989 88 E CA 1.037 57.436 56.400 -0.001 0.000 0.800 88 E CB -0.089 29.619 29.700 0.013 0.000 0.746 88 E HN 0.109 nan 8.360 nan 0.000 0.452 89 R N 0.059 120.578 120.500 0.031 0.000 2.119 89 R HA -0.001 4.338 4.340 -0.000 0.000 0.222 89 R C 2.274 178.694 176.300 0.200 0.000 1.088 89 R CA 0.926 57.119 56.100 0.155 0.000 0.984 89 R CB 0.032 30.462 30.300 0.215 0.000 0.884 89 R HN 0.029 nan 8.270 nan 0.000 0.447 90 K N 0.318 120.734 120.400 0.027 0.000 2.360 90 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 90 K C 1.836 178.487 176.600 0.085 0.000 1.046 90 K CA 0.906 57.255 56.287 0.102 0.000 0.945 90 K CB 0.058 32.548 32.500 -0.017 0.000 0.750 90 K HN 0.153 nan 8.250 nan 0.000 0.464 91 R N 0.121 120.640 120.500 0.031 0.000 2.193 91 R HA 0.047 4.387 4.340 -0.000 0.000 0.213 91 R C 1.895 178.167 176.300 -0.046 0.000 1.055 91 R CA 0.786 56.884 56.100 -0.002 0.000 0.995 91 R CB 0.043 30.336 30.300 -0.013 0.000 0.893 91 R HN 0.205 nan 8.270 nan 0.000 0.459 92 I N -1.432 119.083 120.570 -0.093 0.000 2.810 92 I HA 0.028 4.198 4.170 -0.000 0.000 0.262 92 I C 0.011 175.837 176.117 -0.484 0.000 1.131 92 I CA 0.429 61.526 61.300 -0.338 0.000 1.453 92 I CB 0.328 38.030 38.000 -0.496 0.000 1.161 92 I HN -0.083 nan 8.210 nan 0.000 0.444 93 Y N 0.301 120.658 120.300 0.095 0.000 2.570 93 Y HA 0.364 4.914 4.550 -0.000 0.000 0.345 93 Y C -0.278 175.636 175.900 0.023 0.000 1.014 93 Y CA -1.519 56.570 58.100 -0.017 0.000 1.063 93 Y CB 0.605 38.920 38.460 -0.242 0.000 1.272 93 Y HN -0.125 nan 8.280 nan 0.000 0.477 94 N N 0.956 119.721 118.700 0.107 0.000 2.514 94 N HA 0.444 5.183 4.740 -0.000 0.000 0.277 94 N C -1.710 173.744 175.510 -0.093 0.000 1.126 94 N CA -0.189 52.906 53.050 0.074 0.000 0.978 94 N CB 0.687 39.191 38.487 0.029 0.000 1.106 94 N HN 0.312 nan 8.380 nan 0.000 0.461 95 F N 0.646 120.586 119.950 -0.017 0.000 2.507 95 F HA 0.308 4.835 4.527 -0.000 0.000 0.325 95 F C 0.874 176.679 175.800 0.008 0.000 1.116 95 F CA -0.985 56.998 58.000 -0.029 0.000 0.930 95 F CB 1.452 40.430 39.000 -0.037 0.000 1.146 95 F HN 0.400 nan 8.300 nan 0.000 0.447 96 S N 1.372 117.180 115.700 0.181 0.000 2.606 96 S HA 0.149 4.618 4.470 -0.000 0.000 0.257 96 S C -0.088 174.626 174.600 0.191 0.000 1.327 96 S CA -0.946 57.352 58.200 0.164 0.000 0.984 96 S CB 0.505 63.810 63.200 0.176 0.000 0.941 96 S HN 0.723 nan 8.310 nan 0.000 0.576 97 E N 0.440 120.727 120.200 0.145 0.000 2.422 97 E HA 0.245 4.595 4.350 -0.000 0.000 0.260 97 E C -2.577 174.119 176.600 0.159 0.000 1.108 97 E CA -1.579 54.893 56.400 0.120 0.000 0.943 97 E CB -0.661 29.090 29.700 0.085 0.000 0.961 97 E HN 0.348 nan 8.360 nan 0.000 0.443 98 P HA -0.068 nan 4.420 nan 0.000 0.268 98 P C -0.810 176.582 177.300 0.154 0.000 1.205 98 P CA 0.239 63.384 63.100 0.076 0.000 0.771 98 P CB -0.014 31.677 31.700 -0.015 0.000 0.858 99 Y N 1.132 121.587 120.300 0.260 0.000 2.481 99 Y HA 0.465 5.015 4.550 -0.000 0.000 0.258 99 Y C -0.036 176.164 175.900 0.500 0.000 1.103 99 Y CA -0.286 58.005 58.100 0.320 0.000 1.287 99 Y CB 0.028 38.665 38.460 0.296 0.000 1.108 99 Y HN 0.244 nan 8.280 nan 0.000 0.529 100 Y N 0.649 120.907 120.300 -0.070 0.000 2.713 100 Y HA 0.464 5.014 4.550 -0.000 0.000 0.335 100 Y C -1.662 174.152 175.900 -0.143 0.000 1.222 100 Y CA -1.794 56.348 58.100 0.071 0.000 1.061 100 Y CB 1.439 40.149 38.460 0.416 0.000 1.314 100 Y HN 0.026 nan 8.280 nan 0.000 0.453 101 Q N 2.490 121.948 119.800 -0.571 0.000 2.345 101 Q HA 0.477 4.817 4.340 -0.000 0.000 0.275 101 Q C -2.136 173.638 176.000 -0.377 0.000 1.063 101 Q CA -0.596 54.888 55.803 -0.532 0.000 0.819 101 Q CB 2.644 31.130 28.738 -0.420 0.000 1.356 101 Q HN 0.766 nan 8.270 nan 0.000 0.418 102 D N 0.660 120.857 120.400 -0.338 0.000 2.837 102 D HA 0.858 5.498 4.640 -0.000 0.000 0.294 102 D C -1.868 174.377 176.300 -0.092 0.000 1.158 102 D CA -0.249 53.709 54.000 -0.069 0.000 1.073 102 D CB 2.117 43.009 40.800 0.154 0.000 1.419 102 D HN 0.626 nan 8.370 nan 0.000 0.584 103 A N 0.031 122.844 122.820 -0.012 0.000 2.572 103 A HA 0.627 4.947 4.320 -0.000 0.000 0.295 103 A C -1.048 176.567 177.584 0.052 0.000 1.072 103 A CA -0.640 51.396 52.037 -0.001 0.000 0.691 103 A CB 0.782 19.764 19.000 -0.030 0.000 1.291 103 A HN 0.515 nan 8.150 nan 0.000 0.404 104 I N 1.355 121.988 120.570 0.106 0.000 2.575 104 I HA 0.460 4.629 4.170 -0.000 0.000 0.285 104 I C 1.063 177.324 176.117 0.240 0.000 1.085 104 I CA 0.643 62.043 61.300 0.167 0.000 1.403 104 I CB 1.290 39.413 38.000 0.206 0.000 1.409 104 I HN 0.773 nan 8.210 nan 0.000 0.557 105 G N 5.787 114.697 108.800 0.183 0.000 3.015 105 G HA2 0.791 4.751 3.960 -0.000 0.000 0.281 105 G HA3 0.791 4.751 3.960 -0.000 0.000 0.281 105 G C -1.386 173.620 174.900 0.176 0.000 1.386 105 G CA -0.712 44.507 45.100 0.197 0.000 0.959 105 G HN 0.407 nan 8.290 nan 0.000 0.522 106 L N 0.152 121.471 121.223 0.160 0.000 2.381 106 L HA 0.515 4.855 4.340 -0.000 0.000 0.274 106 L C -1.106 175.796 176.870 0.052 0.000 0.988 106 L CA -0.791 54.113 54.840 0.106 0.000 0.824 106 L CB 2.130 44.279 42.059 0.149 0.000 1.263 106 L HN 0.363 nan 8.230 nan 0.000 0.410 107 L N 5.621 126.849 121.223 0.008 0.000 2.296 107 L HA 0.806 5.146 4.340 -0.000 0.000 0.286 107 L C -0.517 176.420 176.870 0.112 0.000 1.023 107 L CA -0.340 54.510 54.840 0.017 0.000 0.812 107 L CB 1.687 43.684 42.059 -0.104 0.000 1.223 107 L HN 0.392 nan 8.230 nan 0.000 0.421 108 V N 2.660 122.650 119.914 0.127 0.000 3.078 108 V HA 0.569 4.689 4.120 -0.000 0.000 0.311 108 V C -0.307 175.851 176.094 0.108 0.000 1.138 108 V CA -1.149 61.252 62.300 0.168 0.000 1.007 108 V CB 1.754 33.752 31.823 0.292 0.000 1.045 108 V HN 0.676 nan 8.190 nan 0.000 0.432 109 L N 2.167 123.435 121.223 0.075 0.000 2.453 109 L HA 0.326 4.665 4.340 -0.000 0.000 0.272 109 L C 1.681 178.547 176.870 -0.007 0.000 1.182 109 L CA -0.152 54.704 54.840 0.027 0.000 0.858 109 L CB 0.577 42.639 42.059 0.004 0.000 1.120 109 L HN 0.832 nan 8.230 nan 0.000 0.474 110 K N 1.755 122.155 120.400 -0.000 0.000 2.152 110 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 110 K C 1.678 178.248 176.600 -0.049 0.000 1.048 110 K CA 1.822 58.102 56.287 -0.012 0.000 0.933 110 K CB 0.013 32.513 32.500 0.001 0.000 0.721 110 K HN 0.708 nan 8.250 nan 0.000 0.447 111 E N 0.929 121.094 120.200 -0.058 0.000 2.338 111 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 111 E C 1.220 177.735 176.600 -0.143 0.000 1.007 111 E CA 0.742 57.096 56.400 -0.076 0.000 0.849 111 E CB 0.091 29.759 29.700 -0.054 0.000 0.774 111 E HN 0.033 nan 8.360 nan 0.000 0.506 112 K N 0.929 121.184 120.400 -0.242 0.000 2.283 112 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 112 K C 0.469 176.800 176.600 -0.449 0.000 1.048 112 K CA 0.504 56.495 56.287 -0.494 0.000 0.948 112 K CB 0.010 31.894 32.500 -1.027 0.000 0.742 112 K HN 0.055 nan 8.250 nan 0.000 0.458 113 K N 0.217 120.474 120.400 -0.239 0.000 3.069 113 K HA -0.185 4.134 4.320 -0.000 0.000 0.267 113 K C -0.750 175.844 176.600 -0.010 0.000 1.082 113 K CA 0.636 56.866 56.287 -0.094 0.000 0.782 113 K CB -2.582 29.881 32.500 -0.062 0.000 1.230 113 K HN 0.176 nan 8.250 nan 0.000 0.488 114 Y N 0.446 120.758 120.300 0.020 0.000 2.442 114 Y HA 0.207 4.756 4.550 -0.000 0.000 0.330 114 Y C 1.928 177.844 175.900 0.026 0.000 1.129 114 Y CA 0.564 58.678 58.100 0.024 0.000 1.365 114 Y CB 0.396 38.874 38.460 0.030 0.000 1.233 114 Y HN 0.247 nan 8.280 nan 0.000 0.529 115 K N 0.979 121.494 120.400 0.191 0.000 2.335 115 K HA 0.407 4.727 4.320 -0.000 0.000 0.195 115 K C 0.628 177.283 176.600 0.090 0.000 1.058 115 K CA 1.116 57.470 56.287 0.110 0.000 0.988 115 K CB 0.125 32.671 32.500 0.076 0.000 0.880 115 K HN 0.723 nan 8.250 nan 0.000 0.513 116 S N -2.157 113.595 115.700 0.087 0.000 2.636 116 S HA 0.395 4.865 4.470 -0.000 0.000 0.268 116 S C 0.431 175.053 174.600 0.036 0.000 1.159 116 S CA -0.012 58.230 58.200 0.070 0.000 0.815 116 S CB 0.545 63.779 63.200 0.057 0.000 1.130 116 S HN 0.384 nan 8.310 nan 0.000 0.471 117 L N 1.540 122.813 121.223 0.082 0.000 2.187 117 L HA 0.187 4.526 4.340 -0.000 0.000 0.213 117 L C 2.562 179.406 176.870 -0.043 0.000 1.100 117 L CA 2.576 57.420 54.840 0.008 0.000 0.765 117 L CB -1.245 40.872 42.059 0.096 0.000 0.904 117 L HN 0.955 nan 8.230 nan 0.000 0.437 118 A N -1.288 121.535 122.820 0.004 0.000 2.125 118 A HA -0.159 4.160 4.320 -0.000 0.000 0.219 118 A C 1.689 179.265 177.584 -0.014 0.000 1.156 118 A CA 1.632 53.668 52.037 -0.001 0.000 0.671 118 A CB -0.556 18.457 19.000 0.021 0.000 0.794 118 A HN 0.547 nan 8.150 nan 0.000 0.459 119 D N -0.939 119.447 120.400 -0.023 0.000 2.339 119 D HA 0.123 4.762 4.640 -0.000 0.000 0.217 119 D C 0.856 177.116 176.300 -0.066 0.000 1.050 119 D CA 0.424 54.434 54.000 0.017 0.000 0.856 119 D CB 0.140 41.017 40.800 0.129 0.000 0.922 119 D HN 0.485 nan 8.370 nan 0.000 0.518 120 M N 1.053 120.524 119.600 -0.215 0.000 2.655 120 M HA 0.078 4.558 4.480 -0.000 0.000 0.311 120 M C 0.092 176.285 176.300 -0.179 0.000 1.229 120 M CA -0.311 54.769 55.300 -0.367 0.000 0.972 120 M CB 0.397 32.658 32.600 -0.565 0.000 1.366 120 M HN -0.189 nan 8.290 nan 0.000 0.500 121 K N 0.410 120.759 120.400 -0.086 0.000 2.484 121 K HA 0.216 4.536 4.320 -0.000 0.000 0.280 121 K C 0.943 177.516 176.600 -0.046 0.000 1.013 121 K CA 0.898 57.150 56.287 -0.059 0.000 1.029 121 K CB 0.028 32.513 32.500 -0.026 0.000 0.902 121 K HN 0.408 nan 8.250 nan 0.000 0.481 122 G N 1.365 110.128 108.800 -0.061 0.000 2.184 122 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.264 122 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.264 122 G C 0.329 175.194 174.900 -0.058 0.000 0.975 122 G CA 0.093 45.164 45.100 -0.048 0.000 0.642 122 G HN 1.114 nan 8.290 nan 0.000 0.536 123 A N -0.096 122.670 122.820 -0.090 0.000 2.498 123 A HA 0.519 4.839 4.320 -0.000 0.000 0.239 123 A C 0.513 178.019 177.584 -0.131 0.000 1.068 123 A CA 0.561 52.548 52.037 -0.083 0.000 0.766 123 A CB 0.284 19.194 19.000 -0.151 0.000 1.003 123 A HN 0.716 nan 8.150 nan 0.000 0.497 124 N N 2.109 120.768 118.700 -0.068 0.000 2.420 124 N HA 0.279 5.019 4.740 -0.000 0.000 0.249 124 N C -0.823 174.655 175.510 -0.053 0.000 1.033 124 N CA -0.392 52.614 53.050 -0.075 0.000 0.944 124 N CB 0.170 38.657 38.487 -0.000 0.000 1.113 124 N HN 0.389 nan 8.380 nan 0.000 0.502 125 I N 1.999 122.479 120.570 -0.151 0.000 2.331 125 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 125 I C 1.209 177.432 176.117 0.176 0.000 0.998 125 I CA -0.893 60.385 61.300 -0.037 0.000 1.267 125 I CB 0.562 38.449 38.000 -0.188 0.000 1.386 125 I HN 0.443 nan 8.210 nan 0.000 0.476 126 G N 6.040 114.974 108.800 0.224 0.000 2.339 126 G HA2 0.555 4.515 3.960 -0.000 0.000 0.287 126 G HA3 0.555 4.515 3.960 -0.000 0.000 0.287 126 G C -0.269 174.820 174.900 0.315 0.000 1.163 126 G CA -0.246 45.033 45.100 0.298 0.000 0.872 126 G HN 0.575 nan 8.290 nan 0.000 0.464 127 V N -0.349 119.790 119.914 0.374 0.000 3.130 127 V HA 0.922 5.042 4.120 -0.000 0.000 0.310 127 V C 0.210 176.456 176.094 0.253 0.000 1.158 127 V CA -1.210 61.281 62.300 0.318 0.000 1.029 127 V CB 1.414 33.393 31.823 0.260 0.000 1.057 127 V HN 1.224 nan 8.190 nan 0.000 0.436 128 A N 1.563 124.501 122.820 0.196 0.000 2.354 128 A HA 0.531 4.851 4.320 -0.000 0.000 0.269 128 A C 0.246 177.837 177.584 0.011 0.000 1.109 128 A CA -0.470 51.578 52.037 0.019 0.000 0.800 128 A CB 0.077 18.964 19.000 -0.188 0.000 1.045 128 A HN 0.947 nan 8.150 nan 0.000 0.489 129 Q N 0.575 120.357 119.800 -0.030 0.000 2.286 129 Q HA 0.291 4.631 4.340 -0.000 0.000 0.290 129 Q C 1.016 176.993 176.000 -0.038 0.000 1.049 129 Q CA 1.083 56.864 55.803 -0.037 0.000 0.923 129 Q CB 0.375 29.083 28.738 -0.051 0.000 1.183 129 Q HN 1.758 nan 8.270 nan 0.000 0.383 130 A N 0.544 123.358 122.820 -0.011 0.000 3.384 130 A HA -0.208 4.112 4.320 -0.000 0.000 0.260 130 A C 0.430 178.035 177.584 0.034 0.000 1.168 130 A CA 0.789 52.833 52.037 0.011 0.000 1.253 130 A CB -1.890 17.104 19.000 -0.009 0.000 1.122 130 A HN 0.905 nan 8.150 nan 0.000 0.934 131 A N -0.230 122.615 122.820 0.041 0.000 2.271 131 A HA 0.665 4.985 4.320 -0.000 0.000 0.288 131 A C 1.464 179.097 177.584 0.081 0.000 1.094 131 A CA 0.929 53.020 52.037 0.090 0.000 0.828 131 A CB 0.165 19.257 19.000 0.153 0.000 1.091 131 A HN 1.665 nan 8.150 nan 0.000 0.493 132 T N -1.916 112.702 114.554 0.106 0.000 3.113 132 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 132 T C 1.310 176.034 174.700 0.040 0.000 1.143 132 T CA 1.636 63.781 62.100 0.076 0.000 1.090 132 T CB -0.623 68.305 68.868 0.101 0.000 0.922 132 T HN 0.559 nan 8.240 nan 0.000 0.521 133 T N 1.768 116.355 114.554 0.055 0.000 2.737 133 T HA -0.006 4.343 4.350 -0.000 0.000 0.265 133 T C 1.790 176.463 174.700 -0.046 0.000 1.038 133 T CA 1.234 63.366 62.100 0.052 0.000 1.144 133 T CB -0.198 68.747 68.868 0.129 0.000 0.866 133 T HN 0.483 nan 8.240 nan 0.000 0.434 134 K N 1.396 121.692 120.400 -0.173 0.000 2.032 134 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 134 K C 2.396 178.738 176.600 -0.432 0.000 1.048 134 K CA 1.545 57.493 56.287 -0.565 0.000 0.927 134 K CB -0.129 31.972 32.500 -0.665 0.000 0.712 134 K HN 0.221 nan 8.250 nan 0.000 0.441 135 K N -0.097 120.171 120.400 -0.220 0.000 2.057 135 K HA -0.142 4.177 4.320 -0.000 0.000 0.207 135 K C 1.943 178.501 176.600 -0.072 0.000 1.049 135 K CA 1.337 57.547 56.287 -0.128 0.000 0.931 135 K CB -0.179 32.279 32.500 -0.070 0.000 0.714 135 K HN 0.251 nan 8.250 nan 0.000 0.440 136 A N 1.167 123.960 122.820 -0.044 0.000 1.897 136 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 136 A C 2.033 179.600 177.584 -0.029 0.000 1.181 136 A CA 1.054 53.086 52.037 -0.008 0.000 0.620 136 A CB -0.353 18.663 19.000 0.027 0.000 0.821 136 A HN 0.282 nan 8.150 nan 0.000 0.443 137 I N -0.060 120.491 120.570 -0.031 0.000 2.353 137 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 137 I C 2.644 178.796 176.117 0.057 0.000 1.119 137 I CA 1.340 62.607 61.300 -0.055 0.000 1.417 137 I CB -1.767 36.281 38.000 0.081 0.000 1.078 137 I HN 0.362 nan 8.210 nan 0.000 0.421 138 G N 0.803 109.697 108.800 0.157 0.000 2.476 138 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.218 138 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.218 138 G C 1.592 176.526 174.900 0.057 0.000 1.164 138 G CA 1.191 46.395 45.100 0.173 0.000 0.768 138 G HN 0.393 nan 8.290 nan 0.000 0.560 139 E N 0.918 121.128 120.200 0.016 0.000 2.106 139 E HA 0.108 4.458 4.350 -0.000 0.000 0.192 139 E C 2.652 179.256 176.600 0.006 0.000 0.984 139 E CA 1.407 57.813 56.400 0.010 0.000 0.806 139 E CB -0.572 29.133 29.700 0.009 0.000 0.750 139 E HN 0.282 nan 8.360 nan 0.000 0.458 140 A N 0.976 123.781 122.820 -0.024 0.000 1.908 140 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 140 A C 2.472 180.034 177.584 -0.037 0.000 1.181 140 A CA 2.239 54.258 52.037 -0.031 0.000 0.627 140 A CB -1.133 17.729 19.000 -0.230 0.000 0.818 140 A HN 0.414 nan 8.150 nan 0.000 0.445 141 A N -0.425 122.353 122.820 -0.070 0.000 1.898 141 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 141 A C 2.125 179.701 177.584 -0.014 0.000 1.181 141 A CA 1.687 53.692 52.037 -0.052 0.000 0.620 141 A CB -0.413 18.551 19.000 -0.059 0.000 0.819 141 A HN 0.487 nan 8.150 nan 0.000 0.442 142 K N -0.171 120.231 120.400 0.002 0.000 2.097 142 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 142 K C 1.861 178.467 176.600 0.011 0.000 1.049 142 K CA 1.532 57.824 56.287 0.009 0.000 0.933 142 K CB -0.182 32.327 32.500 0.015 0.000 0.717 142 K HN 0.419 nan 8.250 nan 0.000 0.442 143 K N 0.833 121.244 120.400 0.017 0.000 2.362 143 K HA -0.056 4.263 4.320 -0.000 0.000 0.200 143 K C 1.782 178.398 176.600 0.026 0.000 1.046 143 K CA 0.845 57.147 56.287 0.024 0.000 0.952 143 K CB 0.041 32.563 32.500 0.037 0.000 0.753 143 K HN 0.318 nan 8.250 nan 0.000 0.466 144 I N -4.611 115.973 120.570 0.023 0.000 4.025 144 I HA 0.361 4.531 4.170 -0.000 0.000 0.336 144 I C 0.515 176.638 176.117 0.009 0.000 1.390 144 I CA -0.164 61.149 61.300 0.021 0.000 1.099 144 I CB 0.770 38.789 38.000 0.033 0.000 1.049 144 I HN 0.051 nan 8.210 nan 0.000 0.394 145 G N 3.173 111.976 108.800 0.005 0.000 2.182 145 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 145 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 145 G C -0.068 174.828 174.900 -0.006 0.000 1.042 145 G CA 0.530 45.631 45.100 0.001 0.000 0.775 145 G HN 0.792 nan 8.290 nan 0.000 0.501 146 I N -3.747 116.814 120.570 -0.015 0.000 2.740 146 I HA 0.876 5.046 4.170 -0.000 0.000 0.303 146 I C -0.024 176.072 176.117 -0.035 0.000 1.044 146 I CA -0.630 60.653 61.300 -0.028 0.000 1.064 146 I CB 2.148 40.122 38.000 -0.044 0.000 1.249 146 I HN 0.175 nan 8.210 nan 0.000 0.433 147 D N 4.588 124.964 120.400 -0.040 0.000 2.193 147 D HA 0.652 5.292 4.640 -0.000 0.000 0.244 147 D C -0.231 176.017 176.300 -0.088 0.000 1.064 147 D CA -0.306 53.668 54.000 -0.045 0.000 0.845 147 D CB 1.782 42.565 40.800 -0.029 0.000 1.148 147 D HN 0.920 nan 8.370 nan 0.000 0.464 148 V N -1.871 117.967 119.914 -0.127 0.000 3.102 148 V HA 0.907 5.027 4.120 -0.000 0.000 0.312 148 V C -0.398 175.520 176.094 -0.293 0.000 1.135 148 V CA -1.213 60.938 62.300 -0.248 0.000 1.022 148 V CB 1.648 33.243 31.823 -0.380 0.000 1.056 148 V HN 0.844 nan 8.190 nan 0.000 0.436 149 K N 1.110 121.290 120.400 -0.366 0.000 2.350 149 K HA 0.813 5.133 4.320 -0.000 0.000 0.241 149 K C -1.750 174.539 176.600 -0.520 0.000 0.994 149 K CA -0.594 55.522 56.287 -0.286 0.000 0.839 149 K CB 2.205 34.647 32.500 -0.098 0.000 1.244 149 K HN 0.517 nan 8.250 nan 0.000 0.443 150 F N 0.098 120.053 119.950 0.008 0.000 2.546 150 F HA 0.405 4.932 4.527 -0.001 0.000 0.320 150 F C -0.372 175.436 175.800 0.014 0.000 1.076 150 F CA -0.699 57.315 58.000 0.023 0.000 0.928 150 F CB 2.702 41.712 39.000 0.017 0.000 1.189 150 F HN 0.432 nan 8.300 nan 0.000 0.465 151 S N 1.318 117.158 115.700 0.233 0.000 2.519 151 S HA 0.410 4.879 4.470 -0.000 0.000 0.309 151 S C -0.868 173.769 174.600 0.062 0.000 1.100 151 S CA -0.907 57.338 58.200 0.076 0.000 1.059 151 S CB 1.320 64.569 63.200 0.081 0.000 1.008 151 S HN 0.502 nan 8.310 nan 0.000 0.478 152 E N 1.806 121.919 120.200 -0.145 0.000 2.231 152 E HA 0.541 4.891 4.350 -0.000 0.000 0.277 152 E C -1.247 175.127 176.600 -0.377 0.000 0.999 152 E CA -0.340 56.001 56.400 -0.098 0.000 0.827 152 E CB 1.175 30.832 29.700 -0.071 0.000 1.101 152 E HN 0.427 nan 8.360 nan 0.000 0.393 153 F N 1.680 121.582 119.950 -0.079 0.000 2.588 153 F HA 0.285 4.812 4.527 -0.000 0.000 0.314 153 F C -1.580 174.127 175.800 -0.155 0.000 1.069 153 F CA -1.932 55.995 58.000 -0.121 0.000 0.931 153 F CB 1.906 40.806 39.000 -0.167 0.000 1.260 153 F HN 0.328 nan 8.300 nan 0.000 0.465 154 P HA 0.025 nan 4.420 nan 0.000 0.231 154 P C -0.912 176.307 177.300 -0.135 0.000 1.168 154 P CA 1.030 64.097 63.100 -0.055 0.000 0.779 154 P CB 0.184 31.861 31.700 -0.038 0.000 0.844 155 D N -3.802 116.495 120.400 -0.171 0.000 2.639 155 D HA 0.106 4.745 4.640 -0.000 0.000 0.271 155 D C 0.196 176.261 176.300 -0.392 0.000 1.254 155 D CA -0.885 52.929 54.000 -0.310 0.000 0.810 155 D CB -0.190 40.521 40.800 -0.149 0.000 1.351 155 D HN -0.320 nan 8.370 nan 0.000 0.427 156 Y N -0.716 119.489 120.300 -0.159 0.000 2.220 156 Y HA 0.137 4.687 4.550 -0.000 0.000 0.291 156 Y C -0.927 174.635 175.900 -0.564 0.000 1.129 156 Y CA 0.544 58.406 58.100 -0.395 0.000 1.161 156 Y CB -1.867 36.424 38.460 -0.281 0.000 0.997 156 Y HN 0.372 nan 8.280 nan 0.000 0.522 157 P HA -0.142 nan 4.420 nan 0.000 0.216 157 P C 1.639 178.835 177.300 -0.173 0.000 1.150 157 P CA 2.239 65.317 63.100 -0.036 0.000 0.843 157 P CB 0.014 31.775 31.700 0.101 0.000 0.787 158 S N -1.006 114.565 115.700 -0.215 0.000 2.423 158 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 158 S C 1.800 176.032 174.600 -0.613 0.000 1.014 158 S CA 0.928 58.986 58.200 -0.236 0.000 0.965 158 S CB -0.923 62.252 63.200 -0.041 0.000 0.785 158 S HN 0.168 nan 8.310 nan 0.000 0.495 159 I N 1.038 121.049 120.570 -0.931 0.000 2.286 159 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 159 I C 2.454 178.039 176.117 -0.887 0.000 1.104 159 I CA 0.935 61.415 61.300 -1.367 0.000 1.397 159 I CB -0.305 36.690 38.000 -1.675 0.000 1.072 159 I HN 0.146 nan 8.210 nan 0.000 0.417 160 K N 2.088 122.090 120.400 -0.663 0.000 2.057 160 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 160 K C 2.074 178.601 176.600 -0.121 0.000 1.049 160 K CA 1.815 57.987 56.287 -0.192 0.000 0.931 160 K CB -0.475 32.059 32.500 0.057 0.000 0.714 160 K HN 0.266 nan 8.250 nan 0.000 0.440 161 A N 0.452 123.181 122.820 -0.152 0.000 1.933 161 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 161 A C 2.369 179.901 177.584 -0.087 0.000 1.175 161 A CA 2.029 54.019 52.037 -0.079 0.000 0.628 161 A CB -1.027 17.938 19.000 -0.058 0.000 0.814 161 A HN 0.417 nan 8.150 nan 0.000 0.444 162 A N -0.597 122.115 122.820 -0.181 0.000 1.902 162 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 162 A C 2.136 179.681 177.584 -0.065 0.000 1.181 162 A CA 1.694 53.662 52.037 -0.114 0.000 0.623 162 A CB -0.582 18.282 19.000 -0.226 0.000 0.818 162 A HN 0.616 nan 8.150 nan 0.000 0.443 163 L N 0.052 121.219 121.223 -0.094 0.000 2.017 163 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 163 L C 1.657 178.539 176.870 0.021 0.000 1.073 163 L CA 2.455 57.294 54.840 -0.002 0.000 0.745 163 L CB -0.540 41.551 42.059 0.053 0.000 0.894 163 L HN 0.330 nan 8.230 nan 0.000 0.432 164 D N -0.120 120.289 120.400 0.015 0.000 2.144 164 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 164 D C 2.025 178.336 176.300 0.017 0.000 0.984 164 D CA 1.433 55.447 54.000 0.023 0.000 0.834 164 D CB -0.159 40.657 40.800 0.026 0.000 0.955 164 D HN 0.492 nan 8.370 nan 0.000 0.465 165 A N 0.175 123.002 122.820 0.012 0.000 2.238 165 A HA -0.013 4.307 4.320 -0.000 0.000 0.208 165 A C 0.780 178.378 177.584 0.022 0.000 1.177 165 A CA 0.321 52.368 52.037 0.017 0.000 0.804 165 A CB -0.305 18.707 19.000 0.019 0.000 0.823 165 A HN 0.222 nan 8.150 nan 0.000 0.482 166 K N -1.688 118.727 120.400 0.024 0.000 3.281 166 K HA -0.226 4.093 4.320 -0.000 0.000 0.295 166 K C 0.796 177.421 176.600 0.041 0.000 1.233 166 K CA 1.050 57.355 56.287 0.031 0.000 0.866 166 K CB -1.279 31.234 32.500 0.022 0.000 1.265 166 K HN 0.608 nan 8.250 nan 0.000 0.482 167 R N 0.516 121.046 120.500 0.050 0.000 2.193 167 R HA 0.000 4.340 4.340 -0.000 0.000 0.213 167 R C 1.144 177.503 176.300 0.098 0.000 1.055 167 R CA 1.368 57.512 56.100 0.074 0.000 0.995 167 R CB 0.193 30.553 30.300 0.100 0.000 0.893 167 R HN 0.265 nan 8.270 nan 0.000 0.459 168 V N -2.844 117.123 119.914 0.088 0.000 3.001 168 V HA 0.334 4.454 4.120 -0.000 0.000 0.314 168 V C -0.165 175.980 176.094 0.086 0.000 1.099 168 V CA -0.949 61.408 62.300 0.095 0.000 0.989 168 V CB 2.408 34.299 31.823 0.113 0.000 1.040 168 V HN -0.144 nan 8.190 nan 0.000 0.434 169 D N 1.261 121.721 120.400 0.100 0.000 2.346 169 D HA 0.478 5.118 4.640 -0.000 0.000 0.206 169 D C 0.598 177.018 176.300 0.200 0.000 1.001 169 D CA 1.465 55.558 54.000 0.156 0.000 0.871 169 D CB 1.348 42.261 40.800 0.188 0.000 0.943 169 D HN 0.994 nan 8.370 nan 0.000 0.518 170 A N 0.346 123.254 122.820 0.147 0.000 2.612 170 A HA 0.505 4.825 4.320 -0.000 0.000 0.293 170 A C -1.962 175.750 177.584 0.214 0.000 1.075 170 A CA -0.657 51.481 52.037 0.168 0.000 0.680 170 A CB 1.747 20.810 19.000 0.106 0.000 1.279 170 A HN -0.032 nan 8.150 nan 0.000 0.411 171 F N 1.797 121.766 119.950 0.033 0.000 2.460 171 F HA 0.746 5.272 4.527 -0.000 0.000 0.341 171 F C -0.279 175.545 175.800 0.040 0.000 1.130 171 F CA -1.313 56.693 58.000 0.010 0.000 0.962 171 F CB 1.539 40.513 39.000 -0.043 0.000 1.171 171 F HN 0.503 nan 8.300 nan 0.000 0.436 172 S N 5.569 121.520 115.700 0.418 0.000 2.472 172 S HA 0.925 5.395 4.470 -0.000 0.000 0.303 172 S C -1.220 173.503 174.600 0.206 0.000 1.099 172 S CA -0.308 58.007 58.200 0.192 0.000 1.077 172 S CB 1.185 64.493 63.200 0.180 0.000 1.031 172 S HN 0.911 nan 8.310 nan 0.000 0.487 173 V N 3.124 123.054 119.914 0.026 0.000 3.304 173 V HA 0.289 4.409 4.120 -0.000 0.000 0.287 173 V C -1.693 174.388 176.094 -0.021 0.000 1.640 173 V CA -0.975 61.344 62.300 0.032 0.000 1.051 173 V CB 1.705 33.518 31.823 -0.018 0.000 1.175 173 V HN 0.940 nan 8.190 nan 0.000 0.475 174 D N 1.907 122.312 120.400 0.009 0.000 2.571 174 D HA 0.076 4.716 4.640 -0.000 0.000 0.231 174 D C 0.923 177.205 176.300 -0.030 0.000 1.133 174 D CA 0.524 54.544 54.000 0.033 0.000 0.862 174 D CB 0.544 41.403 40.800 0.099 0.000 1.179 174 D HN 0.510 nan 8.370 nan 0.000 0.474 175 K N 1.005 121.410 120.400 0.008 0.000 2.152 175 K HA -0.155 4.164 4.320 -0.000 0.000 0.206 175 K C 2.035 178.634 176.600 -0.002 0.000 1.048 175 K CA 1.257 57.539 56.287 -0.009 0.000 0.933 175 K CB -0.085 32.426 32.500 0.018 0.000 0.721 175 K HN 0.486 nan 8.250 nan 0.000 0.447 176 S N 1.243 116.956 115.700 0.021 0.000 2.374 176 S HA -0.175 4.294 4.470 -0.000 0.000 0.227 176 S C 1.984 176.533 174.600 -0.084 0.000 1.037 176 S CA 1.181 59.374 58.200 -0.011 0.000 1.024 176 S CB -0.518 62.551 63.200 -0.217 0.000 0.861 176 S HN 0.222 nan 8.310 nan 0.000 0.456 177 I N 1.201 121.689 120.570 -0.136 0.000 2.400 177 I HA 0.001 4.170 4.170 -0.000 0.000 0.248 177 I C 2.316 178.383 176.117 -0.083 0.000 1.109 177 I CA 0.685 61.895 61.300 -0.150 0.000 1.425 177 I CB -0.348 37.462 38.000 -0.315 0.000 1.094 177 I HN 0.221 nan 8.210 nan 0.000 0.425 178 L N 0.399 121.516 121.223 -0.176 0.000 2.127 178 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 178 L C 2.426 179.269 176.870 -0.044 0.000 1.089 178 L CA 1.189 55.906 54.840 -0.205 0.000 0.757 178 L CB -0.488 41.409 42.059 -0.270 0.000 0.899 178 L HN 0.296 nan 8.230 nan 0.000 0.434 179 L N -0.378 120.836 121.223 -0.016 0.000 2.265 179 L HA -0.124 4.215 4.340 -0.000 0.000 0.215 179 L C 2.343 179.203 176.870 -0.018 0.000 1.117 179 L CA 0.963 55.813 54.840 0.017 0.000 0.782 179 L CB -0.722 41.382 42.059 0.074 0.000 0.914 179 L HN 0.310 nan 8.230 nan 0.000 0.441 180 G N -2.079 106.679 108.800 -0.071 0.000 2.920 180 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.208 180 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.208 180 G C 0.846 175.383 174.900 -0.605 0.000 1.159 180 G CA 0.192 45.119 45.100 -0.288 0.000 0.784 180 G HN 0.360 nan 8.290 nan 0.000 0.535 181 Y N -1.455 118.848 120.300 0.004 0.000 2.441 181 Y HA 0.321 4.871 4.550 -0.000 0.000 0.266 181 Y C 1.231 177.155 175.900 0.040 0.000 1.093 181 Y CA -0.930 57.203 58.100 0.056 0.000 1.246 181 Y CB 0.484 39.039 38.460 0.159 0.000 1.262 181 Y HN -0.027 nan 8.280 nan 0.000 0.518 182 V N 3.058 123.034 119.914 0.102 0.000 2.872 182 V HA 0.181 4.300 4.120 -0.000 0.000 0.307 182 V C -0.287 175.842 176.094 0.058 0.000 1.072 182 V CA 0.500 62.842 62.300 0.071 0.000 1.148 182 V CB 0.589 32.434 31.823 0.036 0.000 0.954 182 V HN 0.520 nan 8.190 nan 0.000 0.490 183 D N 2.629 123.064 120.400 0.059 0.000 2.752 183 D HA 0.368 5.008 4.640 -0.000 0.000 0.313 183 D C 0.533 176.856 176.300 0.038 0.000 1.225 183 D CA 0.201 54.228 54.000 0.045 0.000 0.976 183 D CB 0.726 41.556 40.800 0.051 0.000 1.443 183 D HN 0.365 nan 8.370 nan 0.000 0.515 184 D N -0.616 119.803 120.400 0.031 0.000 2.218 184 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 184 D C 1.416 177.731 176.300 0.025 0.000 0.976 184 D CA 1.347 55.362 54.000 0.025 0.000 0.853 184 D CB -0.508 40.304 40.800 0.020 0.000 0.939 184 D HN 0.391 nan 8.370 nan 0.000 0.481 185 K N -0.242 120.176 120.400 0.030 0.000 2.426 185 K HA 0.157 4.477 4.320 -0.000 0.000 0.193 185 K C 0.548 177.167 176.600 0.032 0.000 1.028 185 K CA 0.535 56.838 56.287 0.027 0.000 1.047 185 K CB 0.600 33.116 32.500 0.027 0.000 0.821 185 K HN 0.505 nan 8.250 nan 0.000 0.513 186 S N 0.710 116.436 115.700 0.042 0.000 2.709 186 S HA 0.467 4.937 4.470 -0.000 0.000 0.302 186 S C -1.052 173.575 174.600 0.046 0.000 1.127 186 S CA -1.039 57.192 58.200 0.051 0.000 0.905 186 S CB 1.942 65.186 63.200 0.073 0.000 1.151 186 S HN 0.210 nan 8.310 nan 0.000 0.510 187 E N -0.070 120.161 120.200 0.052 0.000 2.372 187 E HA 0.530 4.879 4.350 -0.000 0.000 0.279 187 E C -1.528 175.100 176.600 0.047 0.000 0.946 187 E CA -0.978 55.449 56.400 0.045 0.000 0.769 187 E CB 1.259 30.986 29.700 0.044 0.000 1.230 187 E HN 0.607 nan 8.360 nan 0.000 0.442 188 I N 3.041 123.630 120.570 0.031 0.000 2.325 188 I HA 0.185 4.354 4.170 -0.000 0.000 0.291 188 I C 0.322 176.460 176.117 0.035 0.000 1.019 188 I CA -0.763 60.552 61.300 0.024 0.000 1.302 188 I CB 0.641 38.644 38.000 0.004 0.000 1.401 188 I HN 0.386 nan 8.210 nan 0.000 0.485 189 L N 8.243 129.499 121.223 0.054 0.000 2.467 189 L HA 0.104 4.443 4.340 -0.000 0.000 0.270 189 L C -1.159 175.717 176.870 0.009 0.000 1.205 189 L CA -1.217 53.655 54.840 0.053 0.000 0.828 189 L CB 0.187 42.300 42.059 0.091 0.000 1.101 189 L HN 0.424 nan 8.230 nan 0.000 0.479 190 P HA -0.077 nan 4.420 nan 0.000 0.220 190 P C -0.333 176.898 177.300 -0.115 0.000 1.148 190 P CA 0.691 63.763 63.100 -0.045 0.000 0.803 190 P CB -0.029 31.651 31.700 -0.034 0.000 0.782 191 D N -0.384 119.928 120.400 -0.148 0.000 2.506 191 D HA 0.145 4.784 4.640 -0.000 0.000 0.234 191 D C 0.329 176.257 176.300 -0.620 0.000 1.143 191 D CA 0.826 54.594 54.000 -0.386 0.000 0.871 191 D CB 0.065 40.659 40.800 -0.345 0.000 1.190 191 D HN -0.122 nan 8.370 nan 0.000 0.459 192 S N 1.041 116.254 115.700 -0.811 0.000 2.594 192 S HA 0.620 5.090 4.470 -0.000 0.000 0.296 192 S C -1.150 173.012 174.600 -0.730 0.000 1.124 192 S CA -0.704 57.131 58.200 -0.608 0.000 1.011 192 S CB 0.168 63.199 63.200 -0.281 0.000 1.016 192 S HN 0.294 nan 8.310 nan 0.000 0.485 193 F N 1.471 121.418 119.950 -0.006 0.000 2.695 193 F HA 0.504 5.031 4.527 -0.000 0.000 0.392 193 F C 0.822 176.615 175.800 -0.010 0.000 1.209 193 F CA -1.195 56.803 58.000 -0.003 0.000 1.138 193 F CB 0.146 39.153 39.000 0.011 0.000 1.557 193 F HN 0.521 nan 8.300 nan 0.000 0.496 194 E N 2.505 122.832 120.200 0.211 0.000 3.250 194 E HA -0.080 4.270 4.350 -0.000 0.000 0.244 194 E C -2.359 174.265 176.600 0.040 0.000 0.931 194 E CA -0.977 55.477 56.400 0.090 0.000 0.954 194 E CB -0.004 29.742 29.700 0.076 0.000 0.894 194 E HN 0.014 nan 8.360 nan 0.000 0.560 195 P HA -0.079 nan 4.420 nan 0.000 0.264 195 P C -1.092 176.158 177.300 -0.082 0.000 1.183 195 P CA 0.503 63.565 63.100 -0.064 0.000 0.763 195 P CB 0.533 32.181 31.700 -0.086 0.000 0.807 196 Q N 1.326 121.038 119.800 -0.147 0.000 2.348 196 Q HA 0.320 4.660 4.340 -0.000 0.000 0.265 196 Q C -0.373 175.364 176.000 -0.438 0.000 0.998 196 Q CA -0.237 55.453 55.803 -0.188 0.000 0.831 196 Q CB 1.821 30.500 28.738 -0.097 0.000 1.251 196 Q HN 0.249 nan 8.270 nan 0.000 0.456 197 S N 2.948 118.481 115.700 -0.278 0.000 2.438 197 S HA 0.496 4.965 4.470 -0.000 0.000 0.293 197 S C -1.049 173.471 174.600 -0.134 0.000 1.141 197 S CA -0.352 57.681 58.200 -0.279 0.000 1.080 197 S CB 0.143 63.254 63.200 -0.148 0.000 0.978 197 S HN 0.249 nan 8.310 nan 0.000 0.479 198 Y N 2.218 122.464 120.300 -0.090 0.000 2.330 198 Y HA 0.644 5.194 4.550 -0.001 0.000 0.336 198 Y C 0.918 176.705 175.900 -0.189 0.000 1.036 198 Y CA -1.178 56.854 58.100 -0.114 0.000 1.125 198 Y CB 1.315 39.617 38.460 -0.263 0.000 1.194 198 Y HN 0.713 nan 8.280 nan 0.000 0.469 199 G N 2.267 111.296 108.800 0.381 0.000 2.569 199 G HA2 0.654 4.614 3.960 -0.000 0.000 0.300 199 G HA3 0.654 4.614 3.960 -0.000 0.000 0.300 199 G C -1.199 174.001 174.900 0.500 0.000 1.269 199 G CA -1.021 44.360 45.100 0.469 0.000 0.959 199 G HN 0.563 nan 8.290 nan 0.000 0.478 200 I N 0.867 121.656 120.570 0.365 0.000 2.416 200 I HA 0.241 4.410 4.170 -0.000 0.000 0.288 200 I C -0.232 175.815 176.117 -0.117 0.000 1.051 200 I CA -0.443 60.926 61.300 0.115 0.000 1.375 200 I CB 1.410 39.436 38.000 0.044 0.000 1.407 200 I HN -0.081 nan 8.210 nan 0.000 0.516 201 V N 5.178 124.935 119.914 -0.263 0.000 2.459 201 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 201 V C 0.186 176.083 176.094 -0.329 0.000 1.029 201 V CA -0.426 61.529 62.300 -0.575 0.000 0.874 201 V CB 1.823 33.031 31.823 -1.025 0.000 0.985 201 V HN 0.904 nan 8.190 nan 0.000 0.438 202 T N 0.962 115.358 114.554 -0.263 0.000 2.906 202 T HA 0.553 4.903 4.350 -0.000 0.000 0.295 202 T C -0.629 174.094 174.700 0.037 0.000 1.075 202 T CA -0.947 61.113 62.100 -0.066 0.000 1.005 202 T CB 1.948 70.783 68.868 -0.054 0.000 1.136 202 T HN 0.575 nan 8.240 nan 0.000 0.498 203 K N 0.655 121.131 120.400 0.127 0.000 2.326 203 K HA 0.207 4.526 4.320 -0.000 0.000 0.275 203 K C 0.940 177.626 176.600 0.145 0.000 1.018 203 K CA -0.420 55.980 56.287 0.189 0.000 0.962 203 K CB 0.570 33.160 32.500 0.150 0.000 0.953 203 K HN 0.718 nan 8.250 nan 0.000 0.475 204 K N 2.218 122.692 120.400 0.123 0.000 2.504 204 K HA -0.110 4.209 4.320 -0.000 0.000 0.195 204 K C 0.573 177.212 176.600 0.064 0.000 1.036 204 K CA 0.671 57.004 56.287 0.075 0.000 0.984 204 K CB 0.131 32.651 32.500 0.034 0.000 0.788 204 K HN 0.604 nan 8.250 nan 0.000 0.488 205 D N 1.284 121.725 120.400 0.068 0.000 2.248 205 D HA -0.220 4.420 4.640 -0.000 0.000 0.191 205 D C 0.290 176.626 176.300 0.061 0.000 1.013 205 D CA 1.411 55.446 54.000 0.057 0.000 0.883 205 D CB 0.087 40.921 40.800 0.057 0.000 0.915 205 D HN 0.204 nan 8.370 nan 0.000 0.448 206 D N -2.251 118.202 120.400 0.089 0.000 2.346 206 D HA 0.123 4.762 4.640 -0.000 0.000 0.255 206 D C -2.053 174.321 176.300 0.124 0.000 1.276 206 D CA -1.615 52.448 54.000 0.105 0.000 0.941 206 D CB 1.592 42.469 40.800 0.129 0.000 1.199 206 D HN -0.141 nan 8.370 nan 0.000 0.537 207 P HA -0.126 nan 4.420 nan 0.000 0.216 207 P C 1.231 178.597 177.300 0.110 0.000 1.153 207 P CA 1.090 64.242 63.100 0.087 0.000 0.858 207 P CB 0.370 32.109 31.700 0.066 0.000 0.789 208 A N -1.226 121.669 122.820 0.126 0.000 1.902 208 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 208 A C 2.118 179.848 177.584 0.242 0.000 1.181 208 A CA 1.440 53.571 52.037 0.156 0.000 0.623 208 A CB -1.743 17.334 19.000 0.128 0.000 0.818 208 A HN 0.126 nan 8.150 nan 0.000 0.443 209 F N 0.879 120.859 119.950 0.051 0.000 2.186 209 F HA 0.045 4.571 4.527 -0.001 0.000 0.299 209 F C 2.530 178.385 175.800 0.093 0.000 1.090 209 F CA 0.578 58.605 58.000 0.044 0.000 1.307 209 F CB -0.707 38.281 39.000 -0.020 0.000 1.019 209 F HN 0.250 nan 8.300 nan 0.000 0.489 210 A N 0.253 123.093 122.820 0.033 0.000 1.908 210 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 210 A C 2.369 179.951 177.584 -0.003 0.000 1.181 210 A CA 1.991 53.998 52.037 -0.050 0.000 0.627 210 A CB -0.878 18.134 19.000 0.020 0.000 0.818 210 A HN 0.445 nan 8.150 nan 0.000 0.445 211 K N -1.890 118.550 120.400 0.067 0.000 2.057 211 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 211 K C 1.937 178.592 176.600 0.092 0.000 1.049 211 K CA 1.677 58.011 56.287 0.077 0.000 0.931 211 K CB -0.395 32.160 32.500 0.092 0.000 0.714 211 K HN 0.527 nan 8.250 nan 0.000 0.440 212 Y N 0.934 121.244 120.300 0.017 0.000 2.128 212 Y HA -0.260 4.290 4.550 -0.001 0.000 0.284 212 Y C 1.952 177.851 175.900 -0.003 0.000 1.154 212 Y CA 1.700 59.822 58.100 0.037 0.000 1.149 212 Y CB -0.068 38.448 38.460 0.094 0.000 0.976 212 Y HN -0.139 nan 8.280 nan 0.000 0.505 213 V N 0.141 120.100 119.914 0.075 0.000 2.427 213 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 213 V C 1.909 178.062 176.094 0.098 0.000 1.051 213 V CA 2.170 64.469 62.300 -0.002 0.000 1.048 213 V CB -0.666 30.975 31.823 -0.303 0.000 0.666 213 V HN 0.431 nan 8.190 nan 0.000 0.456 214 D N 0.094 120.526 120.400 0.052 0.000 2.097 214 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 214 D C 1.776 178.119 176.300 0.073 0.000 0.989 214 D CA 1.363 55.407 54.000 0.073 0.000 0.827 214 D CB -0.100 40.733 40.800 0.055 0.000 0.966 214 D HN 0.356 nan 8.370 nan 0.000 0.456 215 D N -0.716 119.710 120.400 0.043 0.000 2.149 215 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 215 D C 1.751 178.086 176.300 0.058 0.000 0.990 215 D CA 0.547 54.557 54.000 0.017 0.000 0.839 215 D CB -0.524 40.248 40.800 -0.047 0.000 0.948 215 D HN 0.319 nan 8.370 nan 0.000 0.460 216 F N 1.359 121.262 119.950 -0.078 0.000 2.095 216 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 216 F C 2.129 177.976 175.800 0.079 0.000 1.104 216 F CA 1.155 59.140 58.000 -0.026 0.000 1.232 216 F CB -0.369 38.547 39.000 -0.141 0.000 0.987 216 F HN -0.195 nan 8.300 nan 0.000 0.475 217 V N 0.835 120.731 119.914 -0.029 0.000 2.407 217 V HA -0.299 3.820 4.120 -0.000 0.000 0.248 217 V C 2.363 178.419 176.094 -0.062 0.000 1.055 217 V CA 2.316 64.560 62.300 -0.094 0.000 1.049 217 V CB -0.724 31.176 31.823 0.128 0.000 0.662 217 V HN 0.320 nan 8.190 nan 0.000 0.455 218 K N -0.117 120.278 120.400 -0.009 0.000 2.062 218 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 218 K C 2.046 178.624 176.600 -0.037 0.000 1.051 218 K CA 1.540 57.823 56.287 -0.007 0.000 0.941 218 K CB -0.135 32.370 32.500 0.007 0.000 0.719 218 K HN 0.515 nan 8.250 nan 0.000 0.440 219 E N -0.426 119.749 120.200 -0.040 0.000 2.435 219 E HA -0.040 4.309 4.350 -0.000 0.000 0.195 219 E C 0.735 177.184 176.600 -0.252 0.000 1.029 219 E CA 0.487 56.824 56.400 -0.105 0.000 0.865 219 E CB 0.278 29.931 29.700 -0.079 0.000 0.833 219 E HN 0.388 nan 8.360 nan 0.000 0.510 220 H N -0.731 118.178 119.070 -0.268 0.000 2.581 220 H HA 0.138 4.693 4.556 -0.001 0.000 0.275 220 H C 1.295 176.500 175.328 -0.206 0.000 1.126 220 H CA -0.069 55.806 56.048 -0.288 0.000 1.097 220 H CB 0.748 30.164 29.762 -0.576 0.000 1.626 220 H HN -0.062 nan 8.280 nan 0.000 0.565 221 K N 1.659 122.031 120.400 -0.046 0.000 2.059 221 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 221 K C 1.585 178.207 176.600 0.036 0.000 1.050 221 K CA 1.633 57.924 56.287 0.007 0.000 0.927 221 K CB 0.148 32.653 32.500 0.009 0.000 0.714 221 K HN 0.137 nan 8.250 nan 0.000 0.447 222 N N 0.525 119.231 118.700 0.011 0.000 2.188 222 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 222 N C 1.556 177.096 175.510 0.051 0.000 1.018 222 N CA 1.543 54.608 53.050 0.024 0.000 0.858 222 N CB -0.196 38.291 38.487 0.000 0.000 0.989 222 N HN 0.365 nan 8.380 nan 0.000 0.426 223 E N 0.777 121.008 120.200 0.052 0.000 2.072 223 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 223 E C 2.049 178.729 176.600 0.134 0.000 0.985 223 E CA 0.562 57.016 56.400 0.089 0.000 0.801 223 E CB -0.145 29.621 29.700 0.110 0.000 0.750 223 E HN 0.342 nan 8.360 nan 0.000 0.452 224 I N 1.217 121.866 120.570 0.133 0.000 2.226 224 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 224 I C 1.502 177.809 176.117 0.317 0.000 1.100 224 I CA 1.090 62.532 61.300 0.237 0.000 1.374 224 I CB -0.215 37.900 38.000 0.193 0.000 1.057 224 I HN 0.059 nan 8.210 nan 0.000 0.413 225 D N 1.129 121.651 120.400 0.204 0.000 2.144 225 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 225 D C 2.245 178.609 176.300 0.107 0.000 0.984 225 D CA 1.519 55.611 54.000 0.153 0.000 0.834 225 D CB -0.202 40.661 40.800 0.104 0.000 0.955 225 D HN 0.349 nan 8.370 nan 0.000 0.465 226 A N 0.470 123.353 122.820 0.106 0.000 1.933 226 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 226 A C 2.350 180.003 177.584 0.115 0.000 1.175 226 A CA 0.797 52.883 52.037 0.082 0.000 0.628 226 A CB -0.685 18.357 19.000 0.071 0.000 0.814 226 A HN 0.205 nan 8.150 nan 0.000 0.444 227 L N -0.852 120.499 121.223 0.212 0.000 2.056 227 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 227 L C 3.110 180.173 176.870 0.322 0.000 1.078 227 L CA 0.969 56.023 54.840 0.356 0.000 0.749 227 L CB -0.539 41.819 42.059 0.499 0.000 0.901 227 L HN 0.439 nan 8.230 nan 0.000 0.433 228 A N 0.111 122.934 122.820 0.006 0.000 1.908 228 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 228 A C 2.516 179.975 177.584 -0.208 0.000 1.181 228 A CA 2.106 53.801 52.037 -0.569 0.000 0.627 228 A CB -0.457 18.155 19.000 -0.646 0.000 0.818 228 A HN 0.265 nan 8.150 nan 0.000 0.445 229 K N -0.233 120.126 120.400 -0.068 0.000 2.057 229 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 229 K C 2.200 178.769 176.600 -0.052 0.000 1.049 229 K CA 1.556 57.814 56.287 -0.047 0.000 0.931 229 K CB -0.601 31.887 32.500 -0.021 0.000 0.714 229 K HN 0.770 nan 8.250 nan 0.000 0.440 230 K N -0.772 119.600 120.400 -0.045 0.000 2.059 230 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 230 K C 1.572 178.005 176.600 -0.277 0.000 1.050 230 K CA 2.226 58.410 56.287 -0.172 0.000 0.927 230 K CB -0.265 32.115 32.500 -0.199 0.000 0.714 230 K HN 0.468 nan 8.250 nan 0.000 0.447 231 W N -0.040 121.232 121.300 -0.047 0.000 3.345 231 W HA 0.223 4.883 4.660 0.000 0.000 0.282 231 W C 0.999 177.482 176.519 -0.060 0.000 1.302 231 W CA 0.479 57.816 57.345 -0.013 0.000 1.724 231 W CB 0.473 29.919 29.460 -0.023 0.000 1.104 231 W HN 0.487 nan 8.180 nan 0.000 0.694 232 G N 0.173 108.975 108.800 0.003 0.000 2.141 232 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 232 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 232 G C 0.041 174.841 174.900 -0.167 0.000 0.982 232 G CA -0.053 44.987 45.100 -0.100 0.000 0.662 232 G HN 0.180 nan 8.290 nan 0.000 0.527 233 L N 0.000 121.105 121.223 -0.197 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.696 54.840 -0.240 0.000 0.813 233 L CB 0.000 41.625 42.059 -0.723 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502