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 2au9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVTRCRPV GVLKMTDEAG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEKGKWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAKNK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 L N 0.957 122.175 121.223 -0.009 0.000 2.450 2 L HA 0.013 4.353 4.340 -0.000 0.000 0.224 2 L C 1.994 178.860 176.870 -0.006 0.000 1.149 2 L CA 0.775 55.605 54.840 -0.017 0.000 0.816 2 L CB -0.752 41.312 42.059 0.007 0.000 0.932 2 L HN 0.566 nan 8.230 nan 0.000 0.449 3 L N -0.466 120.762 121.223 0.009 0.000 2.353 3 L HA -0.175 4.165 4.340 -0.000 0.000 0.220 3 L C 1.099 177.975 176.870 0.009 0.000 1.133 3 L CA 1.316 56.158 54.840 0.005 0.000 0.798 3 L CB -0.473 41.599 42.059 0.023 0.000 0.922 3 L HN 0.454 nan 8.230 nan 0.000 0.445 4 N N -1.664 117.052 118.700 0.026 0.000 2.205 4 N HA 0.078 4.818 4.740 -0.000 0.000 0.201 4 N C -0.051 175.515 175.510 0.095 0.000 1.128 4 N CA -0.248 52.854 53.050 0.087 0.000 0.867 4 N CB 0.926 39.445 38.487 0.053 0.000 0.996 4 N HN -0.073 nan 8.380 nan 0.000 0.503 5 V N 3.094 123.016 119.914 0.013 0.000 2.540 5 V HA 0.084 4.204 4.120 -0.000 0.000 0.297 5 V C -1.922 174.235 176.094 0.104 0.000 1.024 5 V CA -1.101 61.184 62.300 -0.025 0.000 1.105 5 V CB 0.462 32.216 31.823 -0.115 0.000 0.938 5 V HN 0.023 nan 8.190 nan 0.000 0.482 6 P HA 0.154 nan 4.420 nan 0.000 0.272 6 P C 0.533 178.049 177.300 0.360 0.000 1.230 6 P CA -0.068 63.237 63.100 0.342 0.000 0.788 6 P CB 0.726 32.614 31.700 0.314 0.000 0.949 7 A N 1.855 124.907 122.820 0.386 0.000 1.940 7 A HA 0.246 4.566 4.320 -0.000 0.000 0.219 7 A C 1.080 178.737 177.584 0.123 0.000 1.176 7 A CA 2.037 54.237 52.037 0.271 0.000 0.631 7 A CB -1.204 18.003 19.000 0.346 0.000 0.814 7 A HN 0.703 nan 8.150 nan 0.000 0.446 8 G N -2.722 106.123 108.800 0.074 0.000 2.368 8 G HA2 0.367 4.327 3.960 -0.000 0.000 0.293 8 G HA3 0.367 4.327 3.960 -0.000 0.000 0.293 8 G C 0.062 174.842 174.900 -0.200 0.000 1.467 8 G CA 0.116 45.081 45.100 -0.225 0.000 0.804 8 G HN 0.037 nan 8.290 nan 0.000 0.535 9 K N -1.064 119.096 120.400 -0.400 0.000 2.228 9 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 9 K C -0.105 176.411 176.600 -0.141 0.000 1.051 9 K CA 1.361 57.540 56.287 -0.180 0.000 0.960 9 K CB 0.208 32.584 32.500 -0.206 0.000 0.743 9 K HN 0.349 nan 8.250 nan 0.000 0.458 10 D N 0.285 120.581 120.400 -0.174 0.000 2.934 10 D HA 0.120 4.760 4.640 -0.000 0.000 0.249 10 D C -1.435 174.773 176.300 -0.153 0.000 1.293 10 D CA -0.392 53.530 54.000 -0.131 0.000 0.812 10 D CB 0.105 40.854 40.800 -0.086 0.000 1.439 10 D HN -0.103 nan 8.370 nan 0.000 0.555 11 L N 2.466 123.567 121.223 -0.204 0.000 2.483 11 L HA 0.298 4.638 4.340 -0.000 0.000 0.276 11 L C -0.957 175.808 176.870 -0.174 0.000 1.213 11 L CA -0.560 54.147 54.840 -0.221 0.000 0.843 11 L CB 0.510 42.343 42.059 -0.376 0.000 1.107 11 L HN 0.268 nan 8.230 nan 0.000 0.487 12 P HA 0.004 nan 4.420 nan 0.000 0.255 12 P C 0.659 177.910 177.300 -0.080 0.000 1.248 12 P CA 0.168 63.204 63.100 -0.107 0.000 0.807 12 P CB 0.519 32.177 31.700 -0.071 0.000 1.150 13 E N 0.929 121.085 120.200 -0.073 0.000 2.216 13 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 13 E C 0.101 176.676 176.600 -0.041 0.000 0.988 13 E CA 0.747 57.117 56.400 -0.050 0.000 0.834 13 E CB -0.270 29.407 29.700 -0.038 0.000 0.772 13 E HN -0.053 nan 8.360 nan 0.000 0.479 14 D N 0.327 120.682 120.400 -0.074 0.000 2.440 14 D HA 0.234 4.874 4.640 -0.000 0.000 0.252 14 D C -0.662 175.490 176.300 -0.247 0.000 1.180 14 D CA -0.577 53.364 54.000 -0.099 0.000 0.894 14 D CB 0.299 41.054 40.800 -0.075 0.000 1.111 14 D HN 0.288 nan 8.370 nan 0.000 0.544 15 I N -0.805 119.617 120.570 -0.246 0.000 2.957 15 I HA 0.639 4.809 4.170 -0.000 0.000 0.310 15 I C -1.227 174.667 176.117 -0.372 0.000 1.063 15 I CA -1.017 60.111 61.300 -0.286 0.000 1.033 15 I CB 1.835 39.758 38.000 -0.128 0.000 1.230 15 I HN -0.023 nan 8.210 nan 0.000 0.447 16 Y N 2.377 122.639 120.300 -0.063 0.000 2.360 16 Y HA 0.669 5.219 4.550 -0.000 0.000 0.337 16 Y C -0.184 175.642 175.900 -0.125 0.000 1.039 16 Y CA -1.087 56.959 58.100 -0.089 0.000 1.109 16 Y CB 2.049 40.458 38.460 -0.085 0.000 1.201 16 Y HN 0.265 nan 8.280 nan 0.000 0.458 17 V N 4.210 124.133 119.914 0.016 0.000 2.409 17 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 17 V C -0.550 175.416 176.094 -0.213 0.000 1.020 17 V CA -1.059 61.163 62.300 -0.130 0.000 0.848 17 V CB 1.674 33.431 31.823 -0.110 0.000 0.990 17 V HN 0.516 nan 8.190 nan 0.000 0.430 18 V N 6.253 125.901 119.914 -0.444 0.000 2.432 18 V HA 0.303 4.423 4.120 -0.000 0.000 0.271 18 V C 0.215 176.079 176.094 -0.383 0.000 1.046 18 V CA -0.336 61.668 62.300 -0.493 0.000 0.945 18 V CB 1.059 32.365 31.823 -0.862 0.000 0.992 18 V HN 0.536 nan 8.190 nan 0.000 0.471 19 I N 4.887 125.344 120.570 -0.188 0.000 2.395 19 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 19 I C 1.108 177.206 176.117 -0.031 0.000 1.023 19 I CA 0.270 61.511 61.300 -0.098 0.000 1.350 19 I CB 1.125 39.088 38.000 -0.062 0.000 1.409 19 I HN 0.738 nan 8.210 nan 0.000 0.507 20 E N 5.072 125.292 120.200 0.033 0.000 2.330 20 E HA 0.312 4.662 4.350 -0.000 0.000 0.200 20 E C -0.189 176.492 176.600 0.134 0.000 0.922 20 E CA 0.471 56.937 56.400 0.110 0.000 0.935 20 E CB 0.834 30.659 29.700 0.208 0.000 0.917 20 E HN 0.471 nan 8.360 nan 0.000 0.491 21 I N 2.097 122.725 120.570 0.098 0.000 2.499 21 I HA 0.306 4.475 4.170 -0.000 0.000 0.288 21 I C -2.649 173.492 176.117 0.041 0.000 1.048 21 I CA -2.715 58.631 61.300 0.077 0.000 1.062 21 I CB 2.211 40.138 38.000 -0.121 0.000 1.238 21 I HN -0.232 nan 8.210 nan 0.000 0.426 22 P HA 0.204 nan 4.420 nan 0.000 0.274 22 P C -0.459 176.892 177.300 0.085 0.000 1.237 22 P CA -0.388 62.753 63.100 0.067 0.000 0.793 22 P CB 0.666 32.409 31.700 0.071 0.000 0.977 23 A N 2.179 125.050 122.820 0.085 0.000 2.531 23 A HA 0.124 4.444 4.320 -0.000 0.000 0.236 23 A C 0.935 178.559 177.584 0.067 0.000 1.062 23 A CA 0.452 52.554 52.037 0.108 0.000 0.760 23 A CB -1.236 17.816 19.000 0.087 0.000 0.995 23 A HN 0.739 nan 8.150 nan 0.000 0.501 24 N N -1.602 117.138 118.700 0.067 0.000 2.735 24 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 24 N C -0.195 175.224 175.510 -0.150 0.000 1.083 24 N CA 1.212 54.085 53.050 -0.296 0.000 0.703 24 N CB -1.375 36.868 38.487 -0.406 0.000 1.005 24 N HN 1.271 nan 8.380 nan 0.000 0.550 25 A N -0.519 122.328 122.820 0.045 0.000 2.282 25 A HA 0.597 4.917 4.320 -0.000 0.000 0.324 25 A C -0.068 177.600 177.584 0.139 0.000 1.119 25 A CA -0.511 51.579 52.037 0.089 0.000 0.880 25 A CB 0.558 19.638 19.000 0.133 0.000 1.294 25 A HN 0.305 nan 8.150 nan 0.000 0.493 26 D N 1.157 121.637 120.400 0.134 0.000 2.419 26 D HA 0.207 4.847 4.640 -0.000 0.000 0.236 26 D C -1.928 174.485 176.300 0.189 0.000 1.165 26 D CA -0.468 53.625 54.000 0.154 0.000 0.882 26 D CB 0.266 41.150 40.800 0.141 0.000 1.201 26 D HN 0.248 nan 8.370 nan 0.000 0.443 27 P HA 0.175 nan 4.420 nan 0.000 0.225 27 P C -0.403 176.993 177.300 0.160 0.000 1.768 27 P CA 0.032 63.261 63.100 0.215 0.000 0.943 27 P CB -0.455 31.369 31.700 0.208 0.000 1.936 28 I N 1.076 121.677 120.570 0.051 0.000 2.312 28 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 28 I C 0.945 176.875 176.117 -0.312 0.000 1.008 28 I CA -0.635 60.510 61.300 -0.259 0.000 1.226 28 I CB 1.396 39.131 38.000 -0.442 0.000 1.371 28 I HN -0.231 nan 8.210 nan 0.000 0.468 29 K N 7.438 127.672 120.400 -0.276 0.000 2.184 29 K HA 0.235 4.555 4.320 -0.000 0.000 0.259 29 K C -1.099 175.419 176.600 -0.136 0.000 1.119 29 K CA -0.438 55.803 56.287 -0.077 0.000 0.991 29 K CB -0.011 32.527 32.500 0.063 0.000 1.522 29 K HN 0.321 nan 8.250 nan 0.000 0.405 30 Y N 1.224 121.543 120.300 0.031 0.000 2.336 30 Y HA 0.145 4.695 4.550 -0.000 0.000 0.331 30 Y C 0.681 176.632 175.900 0.086 0.000 1.211 30 Y CA 0.135 58.262 58.100 0.045 0.000 1.346 30 Y CB 0.882 39.370 38.460 0.046 0.000 1.271 30 Y HN 0.356 nan 8.280 nan 0.000 0.538 31 E N 2.659 123.017 120.200 0.263 0.000 2.292 31 E HA 0.353 4.703 4.350 -0.000 0.000 0.272 31 E C -1.119 175.571 176.600 0.150 0.000 0.881 31 E CA -0.924 55.574 56.400 0.163 0.000 0.754 31 E CB 2.149 31.894 29.700 0.076 0.000 1.201 31 E HN 0.358 nan 8.360 nan 0.000 0.425 32 I N 2.226 122.855 120.570 0.099 0.000 2.618 32 I HA -0.018 4.152 4.170 -0.000 0.000 0.284 32 I C 0.393 176.483 176.117 -0.045 0.000 1.146 32 I CA 0.111 61.460 61.300 0.082 0.000 1.425 32 I CB 0.082 38.165 38.000 0.139 0.000 1.383 32 I HN 0.618 nan 8.210 nan 0.000 0.562 33 D N 5.473 125.849 120.400 -0.041 0.000 2.343 33 D HA 0.042 4.681 4.640 -0.000 0.000 0.255 33 D C 1.301 177.519 176.300 -0.135 0.000 1.187 33 D CA -0.256 53.603 54.000 -0.235 0.000 0.875 33 D CB 0.891 41.381 40.800 -0.517 0.000 1.136 33 D HN 0.563 nan 8.370 nan 0.000 0.469 34 K N 3.539 123.843 120.400 -0.159 0.000 2.209 34 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 34 K C 0.828 177.388 176.600 -0.067 0.000 1.048 34 K CA 1.050 57.272 56.287 -0.109 0.000 0.940 34 K CB 0.074 32.502 32.500 -0.120 0.000 0.729 34 K HN 0.372 nan 8.250 nan 0.000 0.451 35 E N 1.470 121.621 120.200 -0.081 0.000 2.021 35 E HA -0.109 4.241 4.350 -0.000 0.000 0.189 35 E C 2.279 178.876 176.600 -0.005 0.000 0.980 35 E CA 1.729 58.103 56.400 -0.043 0.000 0.803 35 E CB -0.250 29.418 29.700 -0.054 0.000 0.766 35 E HN 0.535 nan 8.360 nan 0.000 0.449 36 S N -0.694 115.014 115.700 0.014 0.000 2.503 36 S HA 0.220 4.690 4.470 -0.000 0.000 0.217 36 S C 1.723 176.366 174.600 0.071 0.000 0.999 36 S CA 0.755 58.997 58.200 0.070 0.000 0.914 36 S CB 0.348 63.643 63.200 0.158 0.000 0.782 36 S HN 0.390 nan 8.310 nan 0.000 0.520 37 G N 1.153 109.988 108.800 0.059 0.000 2.189 37 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.267 37 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.267 37 G C 0.292 175.252 174.900 0.100 0.000 0.975 37 G CA 0.183 45.322 45.100 0.064 0.000 0.644 37 G HN 1.305 nan 8.290 nan 0.000 0.537 38 A N -0.474 122.449 122.820 0.171 0.000 2.322 38 A HA 0.742 5.062 4.320 -0.000 0.000 0.269 38 A C 0.317 178.072 177.584 0.285 0.000 1.094 38 A CA -0.300 51.857 52.037 0.201 0.000 0.807 38 A CB 0.814 19.955 19.000 0.235 0.000 1.047 38 A HN 1.169 nan 8.150 nan 0.000 0.487 39 L N 2.206 123.523 121.223 0.157 0.000 2.385 39 L HA 0.402 4.741 4.340 -0.000 0.000 0.281 39 L C -1.113 175.900 176.870 0.238 0.000 1.106 39 L CA 0.562 55.499 54.840 0.161 0.000 0.856 39 L CB -0.731 41.298 42.059 -0.050 0.000 1.186 39 L HN 0.508 nan 8.230 nan 0.000 0.453 40 F N 3.606 123.621 119.950 0.107 0.000 2.425 40 F HA 0.399 4.925 4.527 -0.000 0.000 0.331 40 F C 0.213 176.104 175.800 0.151 0.000 1.085 40 F CA -0.809 57.257 58.000 0.109 0.000 1.028 40 F CB 1.451 40.480 39.000 0.049 0.000 1.177 40 F HN -0.031 nan 8.300 nan 0.000 0.487 41 V N 2.895 122.926 119.914 0.195 0.000 2.397 41 V HA -0.033 4.087 4.120 -0.000 0.000 0.262 41 V C 0.731 176.803 176.094 -0.038 0.000 1.047 41 V CA 0.055 62.309 62.300 -0.078 0.000 1.003 41 V CB 0.486 32.129 31.823 -0.300 0.000 1.037 41 V HN 0.847 nan 8.190 nan 0.000 0.480 42 D N 4.466 124.841 120.400 -0.041 0.000 2.097 42 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 42 D C 0.971 177.227 176.300 -0.074 0.000 0.984 42 D CA 1.263 55.254 54.000 -0.015 0.000 0.826 42 D CB 0.367 41.179 40.800 0.019 0.000 0.973 42 D HN 0.741 nan 8.370 nan 0.000 0.460 43 R N -2.291 118.096 120.500 -0.188 0.000 2.765 43 R HA 0.227 4.567 4.340 -0.000 0.000 0.277 43 R C -1.596 174.478 176.300 -0.375 0.000 1.028 43 R CA -0.841 55.145 56.100 -0.190 0.000 0.860 43 R CB -0.101 30.179 30.300 -0.034 0.000 1.270 43 R HN -0.107 nan 8.270 nan 0.000 0.484 44 F N 1.838 121.783 119.950 -0.009 0.000 2.371 44 F HA 0.411 4.938 4.527 -0.000 0.000 0.363 44 F C 0.559 176.366 175.800 0.012 0.000 1.122 44 F CA -0.764 57.233 58.000 -0.006 0.000 1.129 44 F CB 1.362 40.358 39.000 -0.007 0.000 1.173 44 F HN 0.273 nan 8.300 nan 0.000 0.489 45 M N 1.985 121.678 119.600 0.156 0.000 2.248 45 M HA 0.073 4.553 4.480 -0.000 0.000 0.337 45 M C 1.360 177.717 176.300 0.096 0.000 1.121 45 M CA 0.265 55.628 55.300 0.106 0.000 1.155 45 M CB 0.669 33.351 32.600 0.136 0.000 1.514 45 M HN 0.708 nan 8.290 nan 0.000 0.452 46 S N -1.114 114.608 115.700 0.037 0.000 2.486 46 S HA 0.030 4.500 4.470 -0.000 0.000 0.220 46 S C 0.838 175.446 174.600 0.014 0.000 1.011 46 S CA 0.228 58.443 58.200 0.025 0.000 0.921 46 S CB -0.627 62.573 63.200 -0.001 0.000 0.785 46 S HN 0.828 nan 8.310 nan 0.000 0.517 47 T N 0.144 114.696 114.554 -0.003 0.000 2.899 47 T HA 0.693 5.043 4.350 -0.000 0.000 0.284 47 T C 0.244 174.967 174.700 0.038 0.000 1.004 47 T CA -0.359 61.739 62.100 -0.004 0.000 1.043 47 T CB 1.344 70.184 68.868 -0.047 0.000 1.013 47 T HN 0.301 nan 8.240 nan 0.000 0.518 48 A N 2.971 125.816 122.820 0.041 0.000 3.118 48 A HA 0.524 4.844 4.320 -0.000 0.000 0.256 48 A C 0.264 177.905 177.584 0.095 0.000 1.667 48 A CA -0.607 51.476 52.037 0.077 0.000 1.338 48 A CB -1.107 17.933 19.000 0.066 0.000 1.127 48 A HN 0.821 nan 8.150 nan 0.000 0.634 49 M N 0.696 120.363 119.600 0.112 0.000 2.644 49 M HA 0.717 5.197 4.480 -0.000 0.000 0.304 49 M C -0.868 175.580 176.300 0.247 0.000 1.215 49 M CA -0.679 54.682 55.300 0.102 0.000 0.871 49 M CB 2.307 34.928 32.600 0.035 0.000 1.740 49 M HN 0.535 nan 8.290 nan 0.000 0.464 50 F N -0.986 119.069 119.950 0.174 0.000 2.603 50 F HA 0.674 5.201 4.527 -0.000 0.000 0.317 50 F C -1.522 174.069 175.800 -0.347 0.000 1.066 50 F CA -1.424 56.604 58.000 0.046 0.000 0.941 50 F CB 0.539 39.572 39.000 0.055 0.000 1.291 50 F HN 0.357 nan 8.300 nan 0.000 0.472 51 Y N 2.311 122.437 120.300 -0.290 0.000 2.465 51 Y HA 0.272 4.822 4.550 -0.000 0.000 0.331 51 Y C -1.666 174.096 175.900 -0.231 0.000 1.102 51 Y CA -1.175 56.473 58.100 -0.753 0.000 1.358 51 Y CB 0.566 38.758 38.460 -0.446 0.000 1.213 51 Y HN 0.449 nan 8.280 nan 0.000 0.525 52 P HA -0.040 nan 4.420 nan 0.000 0.226 52 P C -0.507 176.873 177.300 0.133 0.000 1.153 52 P CA 1.044 64.178 63.100 0.057 0.000 0.777 52 P CB 0.323 32.020 31.700 -0.006 0.000 0.794 53 C N -1.849 117.529 119.300 0.131 0.000 3.154 53 C HA 0.345 4.804 4.460 -0.000 0.000 0.312 53 C C -0.001 175.074 174.990 0.141 0.000 1.349 53 C CA -1.250 57.847 59.018 0.133 0.000 1.518 53 C CB 1.208 29.030 27.740 0.136 0.000 1.934 53 C HN 0.083 nan 8.230 nan 0.000 0.462 54 N N 0.698 119.457 118.700 0.098 0.000 2.395 54 N HA 0.116 4.856 4.740 -0.000 0.000 0.246 54 N C -1.165 174.416 175.510 0.118 0.000 1.246 54 N CA 0.507 53.604 53.050 0.079 0.000 0.879 54 N CB 0.365 38.875 38.487 0.037 0.000 1.098 54 N HN 0.743 nan 8.380 nan 0.000 0.444 55 Y N -0.393 119.850 120.300 -0.094 0.000 2.442 55 Y HA 0.574 5.124 4.550 -0.000 0.000 0.344 55 Y C 0.196 176.058 175.900 -0.063 0.000 0.976 55 Y CA -0.328 57.709 58.100 -0.105 0.000 1.040 55 Y CB 1.315 39.555 38.460 -0.366 0.000 1.228 55 Y HN 0.641 nan 8.280 nan 0.000 0.451 56 G N 3.059 111.545 108.800 -0.524 0.000 2.696 56 G HA2 0.387 4.347 3.960 -0.000 0.000 0.151 56 G HA3 0.387 4.347 3.960 -0.000 0.000 0.151 56 G C -1.946 172.793 174.900 -0.269 0.000 1.197 56 G CA -0.012 44.896 45.100 -0.320 0.000 1.053 56 G HN 0.896 nan 8.290 nan 0.000 0.546 57 Y N -1.268 118.896 120.300 -0.227 0.000 2.670 57 Y HA 0.786 5.336 4.550 -0.000 0.000 0.334 57 Y C -1.099 174.748 175.900 -0.088 0.000 1.185 57 Y CA -1.711 56.290 58.100 -0.165 0.000 1.053 57 Y CB 0.885 39.262 38.460 -0.139 0.000 1.298 57 Y HN 0.513 nan 8.280 nan 0.000 0.459 58 I N 3.015 123.623 120.570 0.063 0.000 2.315 58 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 58 I C -0.076 176.148 176.117 0.179 0.000 1.006 58 I CA -0.514 60.809 61.300 0.039 0.000 1.265 58 I CB 0.820 38.861 38.000 0.069 0.000 1.387 58 I HN 0.591 nan 8.210 nan 0.000 0.475 59 N N 4.196 122.938 118.700 0.070 0.000 2.416 59 N HA -0.002 4.738 4.740 -0.000 0.000 0.246 59 N C 0.158 175.717 175.510 0.082 0.000 1.260 59 N CA 0.524 53.609 53.050 0.059 0.000 0.897 59 N CB 0.061 38.449 38.487 -0.166 0.000 1.110 59 N HN 0.597 nan 8.380 nan 0.000 0.439 60 H N -2.338 116.821 119.070 0.148 0.000 2.791 60 H HA -0.171 4.385 4.556 -0.000 0.000 0.302 60 H C -0.374 174.987 175.328 0.056 0.000 1.198 60 H CA 1.002 57.090 56.048 0.067 0.000 1.145 60 H CB -1.970 27.843 29.762 0.085 0.000 1.385 60 H HN 0.662 nan 8.280 nan 0.000 0.409 61 T N -2.071 112.577 114.554 0.156 0.000 2.907 61 T HA 0.698 5.048 4.350 -0.000 0.000 0.290 61 T C -0.762 173.965 174.700 0.045 0.000 1.066 61 T CA -1.146 61.026 62.100 0.120 0.000 1.012 61 T CB 2.925 71.891 68.868 0.164 0.000 1.184 61 T HN 0.133 nan 8.240 nan 0.000 0.522 62 L N 1.123 122.360 121.223 0.024 0.000 2.516 62 L HA 0.659 4.999 4.340 -0.000 0.000 0.267 62 L C -0.277 176.592 176.870 -0.002 0.000 0.957 62 L CA -0.144 54.692 54.840 -0.006 0.000 0.860 62 L CB 2.096 44.140 42.059 -0.024 0.000 1.265 62 L HN 0.942 nan 8.230 nan 0.000 0.403 63 S N 3.584 119.277 115.700 -0.012 0.000 2.655 63 S HA 0.463 4.933 4.470 -0.000 0.000 0.265 63 S C 1.216 175.803 174.600 -0.023 0.000 1.240 63 S CA -0.563 57.628 58.200 -0.015 0.000 0.986 63 S CB 0.865 64.051 63.200 -0.022 0.000 0.985 63 S HN 0.690 nan 8.310 nan 0.000 0.562 64 L N 1.282 122.491 121.223 -0.024 0.000 2.551 64 L HA -0.023 4.317 4.340 -0.000 0.000 0.228 64 L C 1.413 178.262 176.870 -0.036 0.000 1.153 64 L CA 0.612 55.436 54.840 -0.026 0.000 0.851 64 L CB -0.404 41.643 42.059 -0.020 0.000 0.959 64 L HN 0.656 nan 8.230 nan 0.000 0.451 65 D N -0.695 119.679 120.400 -0.045 0.000 2.328 65 D HA 0.025 4.665 4.640 -0.000 0.000 0.221 65 D C 1.381 177.649 176.300 -0.053 0.000 1.072 65 D CA 0.608 54.575 54.000 -0.056 0.000 0.850 65 D CB 0.244 41.005 40.800 -0.066 0.000 0.922 65 D HN 0.160 nan 8.370 nan 0.000 0.516 66 G N 0.255 109.026 108.800 -0.048 0.000 2.148 66 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 66 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 66 G C -0.459 174.401 174.900 -0.067 0.000 0.981 66 G CA 0.315 45.384 45.100 -0.052 0.000 0.670 66 G HN 0.460 nan 8.290 nan 0.000 0.528 67 D N 0.221 120.579 120.400 -0.070 0.000 2.350 67 D HA 0.557 5.197 4.640 -0.000 0.000 0.238 67 D C -2.403 173.844 176.300 -0.089 0.000 0.989 67 D CA -1.674 52.265 54.000 -0.101 0.000 0.921 67 D CB 1.355 42.096 40.800 -0.099 0.000 1.297 67 D HN -0.022 nan 8.370 nan 0.000 0.490 68 P HA -0.060 nan 4.420 nan 0.000 0.267 68 P C 0.023 177.326 177.300 0.005 0.000 1.201 68 P CA -0.306 62.771 63.100 -0.038 0.000 0.775 68 P CB 0.482 32.159 31.700 -0.038 0.000 0.854 69 V N 3.231 123.172 119.914 0.045 0.000 2.694 69 V HA -0.034 4.086 4.120 -0.000 0.000 0.306 69 V C 0.064 176.170 176.094 0.021 0.000 1.054 69 V CA 0.479 62.795 62.300 0.027 0.000 1.161 69 V CB -0.191 31.653 31.823 0.035 0.000 0.916 69 V HN 0.459 nan 8.190 nan 0.000 0.490 70 D N 4.953 125.336 120.400 -0.028 0.000 2.255 70 D HA 0.501 5.141 4.640 -0.000 0.000 0.249 70 D C -0.500 175.733 176.300 -0.113 0.000 1.078 70 D CA 0.075 54.007 54.000 -0.113 0.000 0.896 70 D CB 1.846 42.613 40.800 -0.055 0.000 1.194 70 D HN 0.391 nan 8.370 nan 0.000 0.429 71 V N 2.027 121.812 119.914 -0.215 0.000 2.760 71 V HA 0.372 4.492 4.120 -0.000 0.000 0.309 71 V C -0.158 175.895 176.094 -0.068 0.000 1.077 71 V CA -0.874 61.365 62.300 -0.102 0.000 0.910 71 V CB 2.000 33.770 31.823 -0.088 0.000 1.008 71 V HN 0.324 nan 8.190 nan 0.000 0.424 72 L N 4.004 125.282 121.223 0.093 0.000 2.295 72 L HA 0.716 5.056 4.340 -0.000 0.000 0.285 72 L C -0.711 176.204 176.870 0.075 0.000 1.035 72 L CA -0.643 54.301 54.840 0.174 0.000 0.806 72 L CB 1.903 44.135 42.059 0.287 0.000 1.214 72 L HN 0.433 nan 8.230 nan 0.000 0.426 73 V N 4.172 124.110 119.914 0.040 0.000 2.380 73 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 73 V C -2.238 173.829 176.094 -0.046 0.000 1.015 73 V CA -1.588 60.691 62.300 -0.035 0.000 0.834 73 V CB 1.459 33.247 31.823 -0.059 0.000 1.009 73 V HN 0.559 nan 8.190 nan 0.000 0.428 74 P HA 0.372 nan 4.420 nan 0.000 0.276 74 P C -0.269 176.928 177.300 -0.173 0.000 1.230 74 P CA 0.254 63.315 63.100 -0.065 0.000 0.776 74 P CB 1.251 32.951 31.700 -0.000 0.000 0.888 75 T N -0.951 113.611 114.554 0.014 0.000 2.841 75 T HA 0.515 4.865 4.350 -0.000 0.000 0.296 75 T C -2.102 172.689 174.700 0.151 0.000 1.166 75 T CA -1.673 60.483 62.100 0.094 0.000 1.007 75 T CB 1.244 70.154 68.868 0.070 0.000 1.253 75 T HN 0.111 nan 8.240 nan 0.000 0.511 76 P HA 0.126 nan 4.420 nan 0.000 0.225 76 P C -0.628 176.391 177.300 -0.468 0.000 1.156 76 P CA 0.757 63.766 63.100 -0.152 0.000 0.787 76 P CB -0.078 31.554 31.700 -0.113 0.000 0.802 77 Y N -1.001 119.339 120.300 0.068 0.000 2.492 77 Y HA 0.458 5.008 4.550 -0.000 0.000 0.346 77 Y C -2.428 173.492 175.900 0.033 0.000 0.997 77 Y CA -3.107 55.017 58.100 0.041 0.000 1.025 77 Y CB 0.943 39.422 38.460 0.032 0.000 1.263 77 Y HN -0.269 nan 8.280 nan 0.000 0.454 78 P HA 0.133 nan 4.420 nan 0.000 0.268 78 P C -0.641 176.711 177.300 0.086 0.000 1.205 78 P CA 0.015 63.172 63.100 0.094 0.000 0.771 78 P CB 0.678 32.419 31.700 0.068 0.000 0.858 79 L N 2.204 123.462 121.223 0.058 0.000 2.399 79 L HA 0.249 4.589 4.340 -0.000 0.000 0.265 79 L C 0.991 177.870 176.870 0.016 0.000 1.089 79 L CA -0.896 53.964 54.840 0.034 0.000 0.802 79 L CB 0.402 42.471 42.059 0.017 0.000 1.180 79 L HN 0.263 nan 8.230 nan 0.000 0.454 80 Q N 1.612 121.410 119.800 -0.004 0.000 2.304 80 Q HA 0.232 4.572 4.340 -0.000 0.000 0.260 80 Q C -2.234 173.740 176.000 -0.043 0.000 0.965 80 Q CA -1.708 54.082 55.803 -0.023 0.000 0.898 80 Q CB 0.775 29.494 28.738 -0.033 0.000 1.196 80 Q HN 0.230 nan 8.270 nan 0.000 0.402 81 P HA -0.024 nan 4.420 nan 0.000 0.265 81 P C 0.636 177.872 177.300 -0.108 0.000 1.193 81 P CA 0.889 63.927 63.100 -0.104 0.000 0.765 81 P CB 0.455 32.013 31.700 -0.236 0.000 0.823 82 G N 1.602 110.354 108.800 -0.080 0.000 2.176 82 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 82 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 82 G C 0.398 175.254 174.900 -0.073 0.000 0.979 82 G CA 0.314 45.373 45.100 -0.068 0.000 0.641 82 G HN 0.781 nan 8.290 nan 0.000 0.530 83 S N -0.963 114.692 115.700 -0.074 0.000 2.669 83 S HA 0.786 5.256 4.470 -0.000 0.000 0.270 83 S C -0.039 174.503 174.600 -0.097 0.000 1.225 83 S CA -0.139 58.016 58.200 -0.075 0.000 0.991 83 S CB 2.615 65.782 63.200 -0.055 0.000 0.987 83 S HN 1.092 nan 8.310 nan 0.000 0.552 84 V N 0.772 120.626 119.914 -0.100 0.000 2.656 84 V HA 0.697 4.817 4.120 -0.000 0.000 0.307 84 V C -0.048 176.009 176.094 -0.061 0.000 1.051 84 V CA -0.559 61.673 62.300 -0.114 0.000 0.893 84 V CB 1.721 33.439 31.823 -0.175 0.000 0.999 84 V HN 1.055 nan 8.190 nan 0.000 0.426 85 T N 4.410 118.954 114.554 -0.017 0.000 2.848 85 T HA 0.416 4.766 4.350 -0.000 0.000 0.285 85 T C -0.407 174.358 174.700 0.108 0.000 0.995 85 T CA -0.617 61.500 62.100 0.029 0.000 0.970 85 T CB 1.007 69.874 68.868 -0.002 0.000 0.976 85 T HN 0.746 nan 8.240 nan 0.000 0.441 86 R N 3.453 124.047 120.500 0.157 0.000 2.401 86 R HA 0.540 4.880 4.340 -0.000 0.000 0.299 86 R C -0.202 176.131 176.300 0.056 0.000 1.064 86 R CA -0.207 55.962 56.100 0.114 0.000 1.000 86 R CB -0.449 29.889 30.300 0.063 0.000 0.973 86 R HN 0.851 nan 8.270 nan 0.000 0.438 87 C N 1.983 121.289 119.300 0.011 0.000 3.340 87 C HA 0.682 5.142 4.460 -0.000 0.000 0.333 87 C C -1.023 173.984 174.990 0.027 0.000 1.464 87 C CA -1.256 57.778 59.018 0.027 0.000 1.337 87 C CB 1.891 29.613 27.740 -0.030 0.000 1.740 87 C HN 0.826 nan 8.230 nan 0.000 0.450 88 R N 1.585 122.082 120.500 -0.006 0.000 2.476 88 R HA 0.557 4.897 4.340 -0.000 0.000 0.305 88 R C -2.973 173.306 176.300 -0.035 0.000 0.965 88 R CA -1.414 54.670 56.100 -0.026 0.000 0.867 88 R CB 2.240 32.501 30.300 -0.064 0.000 1.176 88 R HN 0.712 nan 8.270 nan 0.000 0.447 89 P HA 0.019 nan 4.420 nan 0.000 0.271 89 P C 0.453 177.748 177.300 -0.009 0.000 1.216 89 P CA 0.027 63.118 63.100 -0.014 0.000 0.771 89 P CB 1.168 32.862 31.700 -0.010 0.000 0.864 90 V N -0.272 119.645 119.914 0.005 0.000 3.451 90 V HA 0.633 4.753 4.120 -0.000 0.000 0.288 90 V C 0.443 176.557 176.094 0.033 0.000 1.502 90 V CA 0.577 62.879 62.300 0.003 0.000 1.026 90 V CB 0.178 31.988 31.823 -0.021 0.000 0.840 90 V HN 0.744 nan 8.190 nan 0.000 0.437 91 G N -0.871 107.978 108.800 0.082 0.000 2.356 91 G HA2 0.538 4.498 3.960 -0.000 0.000 0.294 91 G HA3 0.538 4.498 3.960 -0.000 0.000 0.294 91 G C -2.052 172.988 174.900 0.233 0.000 1.423 91 G CA 0.102 45.300 45.100 0.163 0.000 0.806 91 G HN 1.016 nan 8.290 nan 0.000 0.527 92 V N -0.182 119.921 119.914 0.316 0.000 2.891 92 V HA 0.706 4.826 4.120 -0.000 0.000 0.304 92 V C -1.600 174.512 176.094 0.030 0.000 1.171 92 V CA -0.820 61.581 62.300 0.168 0.000 0.943 92 V CB 1.752 33.613 31.823 0.063 0.000 1.037 92 V HN 1.188 nan 8.190 nan 0.000 0.427 93 L N 6.897 127.920 121.223 -0.334 0.000 2.255 93 L HA 0.623 4.963 4.340 -0.000 0.000 0.289 93 L C -0.026 176.608 176.870 -0.394 0.000 1.046 93 L CA 0.024 54.404 54.840 -0.766 0.000 0.816 93 L CB 0.729 42.054 42.059 -1.223 0.000 1.197 93 L HN 0.547 nan 8.230 nan 0.000 0.427 94 K N 7.138 127.373 120.400 -0.276 0.000 2.322 94 K HA 0.548 4.868 4.320 -0.000 0.000 0.283 94 K C -0.346 176.147 176.600 -0.178 0.000 1.042 94 K CA 0.097 56.283 56.287 -0.169 0.000 0.958 94 K CB 0.893 33.339 32.500 -0.091 0.000 0.984 94 K HN 0.850 nan 8.250 nan 0.000 0.473 95 M N -0.975 118.538 119.600 -0.145 0.000 2.732 95 M HA 0.416 4.895 4.480 -0.000 0.000 0.272 95 M C -1.121 175.131 176.300 -0.080 0.000 1.203 95 M CA -0.744 54.488 55.300 -0.113 0.000 0.841 95 M CB 2.109 34.617 32.600 -0.153 0.000 1.685 95 M HN 0.171 nan 8.290 nan 0.000 0.492 96 T N 1.400 115.934 114.554 -0.035 0.000 2.863 96 T HA 0.709 5.059 4.350 -0.000 0.000 0.285 96 T C -1.285 173.304 174.700 -0.184 0.000 1.009 96 T CA -0.364 61.709 62.100 -0.046 0.000 0.989 96 T CB 1.683 70.604 68.868 0.089 0.000 1.004 96 T HN 0.842 nan 8.240 nan 0.000 0.455 97 D N 0.249 120.396 120.400 -0.422 0.000 2.781 97 D HA 0.241 4.881 4.640 -0.000 0.000 0.295 97 D C 1.113 176.669 176.300 -1.240 0.000 1.143 97 D CA -0.709 52.771 54.000 -0.867 0.000 1.076 97 D CB 0.405 40.930 40.800 -0.458 0.000 1.444 97 D HN 0.385 nan 8.370 nan 0.000 0.567 98 E N -0.105 119.230 120.200 -1.441 0.000 2.333 98 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 98 E C 1.261 177.640 176.600 -0.369 0.000 1.007 98 E CA 1.392 57.210 56.400 -0.970 0.000 0.845 98 E CB -0.650 28.681 29.700 -0.616 0.000 0.766 98 E HN 0.470 nan 8.360 nan 0.000 0.507 99 A N 0.583 123.214 122.820 -0.316 0.000 2.238 99 A HA 0.532 4.852 4.320 -0.000 0.000 0.210 99 A C 1.045 178.559 177.584 -0.117 0.000 1.179 99 A CA 0.642 52.584 52.037 -0.159 0.000 0.827 99 A CB 0.099 19.025 19.000 -0.123 0.000 0.856 99 A HN 0.546 nan 8.150 nan 0.000 0.488 100 G N -0.795 107.921 108.800 -0.139 0.000 2.359 100 G HA2 0.227 4.187 3.960 -0.000 0.000 0.303 100 G HA3 0.227 4.187 3.960 -0.000 0.000 0.303 100 G C -0.811 174.041 174.900 -0.081 0.000 1.293 100 G CA -0.327 44.729 45.100 -0.072 0.000 0.964 100 G HN 0.402 nan 8.290 nan 0.000 0.531 101 E N -0.363 119.812 120.200 -0.041 0.000 2.414 101 E HA 0.417 4.767 4.350 -0.000 0.000 0.263 101 E C -0.554 176.009 176.600 -0.062 0.000 1.000 101 E CA 0.551 56.925 56.400 -0.043 0.000 0.914 101 E CB 0.778 30.465 29.700 -0.022 0.000 0.948 101 E HN 0.546 nan 8.360 nan 0.000 0.444 102 D N 3.140 123.491 120.400 -0.080 0.000 3.118 102 D HA 0.261 4.901 4.640 -0.000 0.000 0.286 102 D C -1.134 175.094 176.300 -0.120 0.000 1.255 102 D CA -0.203 53.743 54.000 -0.090 0.000 0.748 102 D CB 0.104 40.841 40.800 -0.105 0.000 1.332 102 D HN 0.550 nan 8.370 nan 0.000 0.575 103 A N 1.883 124.641 122.820 -0.104 0.000 2.507 103 A HA 0.378 4.698 4.320 -0.000 0.000 0.235 103 A C 0.228 177.724 177.584 -0.147 0.000 1.070 103 A CA 0.136 52.096 52.037 -0.129 0.000 0.768 103 A CB 0.431 19.383 19.000 -0.081 0.000 1.011 103 A HN 0.200 nan 8.150 nan 0.000 0.502 104 K N 2.695 122.974 120.400 -0.201 0.000 2.464 104 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 104 K C -0.802 175.766 176.600 -0.054 0.000 1.000 104 K CA -0.047 56.140 56.287 -0.167 0.000 0.951 104 K CB 1.032 33.314 32.500 -0.363 0.000 1.183 104 K HN 0.629 nan 8.250 nan 0.000 0.445 105 L N 1.681 122.902 121.223 -0.002 0.000 2.452 105 L HA 0.284 4.624 4.340 -0.000 0.000 0.267 105 L C 0.244 177.176 176.870 0.103 0.000 1.188 105 L CA -0.697 54.171 54.840 0.046 0.000 0.821 105 L CB 0.561 42.632 42.059 0.020 0.000 1.102 105 L HN 0.094 nan 8.230 nan 0.000 0.470 106 V N 1.555 121.554 119.914 0.141 0.000 2.448 106 V HA 0.756 4.876 4.120 -0.000 0.000 0.295 106 V C -0.085 176.041 176.094 0.053 0.000 1.025 106 V CA -0.467 61.913 62.300 0.134 0.000 0.859 106 V CB 1.445 33.392 31.823 0.206 0.000 0.988 106 V HN 0.860 nan 8.190 nan 0.000 0.431 107 A N 4.383 127.207 122.820 0.006 0.000 2.422 107 A HA 0.905 5.224 4.320 -0.000 0.000 0.302 107 A C -0.655 176.873 177.584 -0.092 0.000 1.041 107 A CA -0.592 51.425 52.037 -0.034 0.000 0.708 107 A CB 1.987 20.967 19.000 -0.033 0.000 1.257 107 A HN 1.311 nan 8.150 nan 0.000 0.414 108 V N -0.491 119.350 119.914 -0.123 0.000 2.834 108 V HA 0.732 4.852 4.120 -0.000 0.000 0.313 108 V C -2.853 173.119 176.094 -0.204 0.000 1.060 108 V CA -2.806 59.337 62.300 -0.263 0.000 0.989 108 V CB 1.093 32.774 31.823 -0.237 0.000 1.041 108 V HN 0.628 nan 8.190 nan 0.000 0.459 109 P HA 0.010 nan 4.420 nan 0.000 0.262 109 P C -0.125 177.198 177.300 0.037 0.000 1.182 109 P CA 0.488 63.538 63.100 -0.083 0.000 0.761 109 P CB -0.032 31.627 31.700 -0.069 0.000 0.795 110 H N 2.378 121.438 119.070 -0.017 0.000 2.948 110 H HA -0.045 4.511 4.556 -0.000 0.000 0.351 110 H C 1.550 176.899 175.328 0.035 0.000 1.079 110 H CA 0.987 57.034 56.048 -0.001 0.000 1.407 110 H CB 0.820 30.573 29.762 -0.016 0.000 1.373 110 H HN 0.335 nan 8.280 nan 0.000 0.605 111 S N 2.980 118.569 115.700 -0.184 0.000 2.402 111 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 111 S C 2.063 176.723 174.600 0.100 0.000 1.030 111 S CA 1.211 59.392 58.200 -0.033 0.000 1.003 111 S CB -0.058 63.072 63.200 -0.117 0.000 0.813 111 S HN 0.581 nan 8.310 nan 0.000 0.477 112 K N 0.191 120.737 120.400 0.244 0.000 2.209 112 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 112 K C 1.676 178.362 176.600 0.142 0.000 1.048 112 K CA 0.838 57.246 56.287 0.202 0.000 0.940 112 K CB -0.278 32.360 32.500 0.230 0.000 0.729 112 K HN 0.359 nan 8.250 nan 0.000 0.451 113 L N -0.760 120.559 121.223 0.160 0.000 2.249 113 L HA 0.096 4.436 4.340 -0.000 0.000 0.207 113 L C 0.921 177.863 176.870 0.121 0.000 1.090 113 L CA 0.604 55.517 54.840 0.120 0.000 0.802 113 L CB 0.071 42.201 42.059 0.120 0.000 0.947 113 L HN -0.103 nan 8.230 nan 0.000 0.453 114 S N -2.003 113.778 115.700 0.136 0.000 2.558 114 S HA 0.289 4.758 4.470 -0.000 0.000 0.277 114 S C 0.066 174.740 174.600 0.123 0.000 1.143 114 S CA -0.683 57.599 58.200 0.138 0.000 0.865 114 S CB 0.949 64.271 63.200 0.202 0.000 1.102 114 S HN -0.057 nan 8.310 nan 0.000 0.454 115 K N 1.931 122.382 120.400 0.086 0.000 2.426 115 K HA 0.081 4.400 4.320 -0.000 0.000 0.193 115 K C 1.603 178.237 176.600 0.057 0.000 1.028 115 K CA 0.354 56.679 56.287 0.063 0.000 1.047 115 K CB -0.143 32.380 32.500 0.038 0.000 0.821 115 K HN 0.784 nan 8.250 nan 0.000 0.513 116 E N 0.337 120.552 120.200 0.026 0.000 2.118 116 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 116 E C 0.554 177.024 176.600 -0.217 0.000 0.992 116 E CA 1.362 57.674 56.400 -0.147 0.000 0.804 116 E CB 0.013 29.519 29.700 -0.323 0.000 0.741 116 E HN 0.384 nan 8.360 nan 0.000 0.458 117 Y N 0.008 120.344 120.300 0.061 0.000 2.458 117 Y HA 0.116 4.666 4.550 -0.000 0.000 0.256 117 Y C 1.283 177.115 175.900 -0.112 0.000 1.159 117 Y CA -0.122 57.945 58.100 -0.056 0.000 1.261 117 Y CB 0.486 38.909 38.460 -0.062 0.000 1.119 117 Y HN 0.020 nan 8.280 nan 0.000 0.524 118 D N -0.207 120.243 120.400 0.084 0.000 2.149 118 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 118 D C 2.087 178.390 176.300 0.005 0.000 0.990 118 D CA 1.608 55.626 54.000 0.030 0.000 0.839 118 D CB -0.368 40.456 40.800 0.042 0.000 0.948 118 D HN 0.576 nan 8.370 nan 0.000 0.460 119 H N 0.025 119.090 119.070 -0.009 0.000 2.521 119 H HA -0.010 4.546 4.556 -0.000 0.000 0.286 119 H C 0.636 175.963 175.328 -0.003 0.000 1.034 119 H CA 0.289 56.328 56.048 -0.016 0.000 1.278 119 H CB -0.438 29.303 29.762 -0.034 0.000 1.386 119 H HN 0.147 nan 8.280 nan 0.000 0.567 120 I N 2.950 123.217 120.570 -0.506 0.000 2.278 120 I HA 0.026 4.195 4.170 -0.000 0.000 0.296 120 I C 0.537 176.573 176.117 -0.134 0.000 1.121 120 I CA -0.241 60.865 61.300 -0.323 0.000 1.267 120 I CB 0.972 38.797 38.000 -0.291 0.000 1.447 120 I HN -0.014 nan 8.210 nan 0.000 0.509 121 K N 2.699 123.049 120.400 -0.084 0.000 2.276 121 K HA 0.234 4.554 4.320 -0.000 0.000 0.198 121 K C 0.321 176.897 176.600 -0.038 0.000 1.052 121 K CA 0.557 56.814 56.287 -0.050 0.000 0.984 121 K CB 0.294 32.777 32.500 -0.029 0.000 0.836 121 K HN 0.485 nan 8.250 nan 0.000 0.490 122 D N -1.545 118.831 120.400 -0.039 0.000 2.664 122 D HA 0.043 4.683 4.640 -0.000 0.000 0.292 122 D C 0.366 176.641 176.300 -0.041 0.000 1.214 122 D CA -0.440 53.545 54.000 -0.025 0.000 0.932 122 D CB 1.868 42.660 40.800 -0.013 0.000 1.420 122 D HN -0.259 nan 8.370 nan 0.000 0.471 123 V N 1.597 121.493 119.914 -0.031 0.000 2.490 123 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 123 V C 1.398 177.420 176.094 -0.119 0.000 1.061 123 V CA 1.769 64.026 62.300 -0.072 0.000 1.064 123 V CB -0.467 31.350 31.823 -0.009 0.000 0.670 123 V HN 0.410 nan 8.190 nan 0.000 0.461 124 N N 0.544 119.200 118.700 -0.073 0.000 2.453 124 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 124 N C 1.248 176.718 175.510 -0.067 0.000 1.041 124 N CA 1.400 54.407 53.050 -0.071 0.000 0.900 124 N CB -0.291 38.175 38.487 -0.035 0.000 0.961 124 N HN 0.583 nan 8.380 nan 0.000 0.443 125 D N 0.365 120.728 120.400 -0.061 0.000 2.347 125 D HA 0.047 4.687 4.640 -0.000 0.000 0.213 125 D C 0.641 176.906 176.300 -0.058 0.000 0.985 125 D CA 0.079 54.053 54.000 -0.043 0.000 0.879 125 D CB 0.446 41.215 40.800 -0.051 0.000 0.919 125 D HN 0.223 nan 8.370 nan 0.000 0.526 126 L N 1.980 123.141 121.223 -0.102 0.000 2.456 126 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 126 L C -2.013 174.799 176.870 -0.095 0.000 1.189 126 L CA -1.596 53.179 54.840 -0.109 0.000 0.846 126 L CB 0.121 42.063 42.059 -0.194 0.000 1.111 126 L HN -0.277 nan 8.230 nan 0.000 0.475 127 P HA -0.056 nan 4.420 nan 0.000 0.265 127 P C 0.350 177.603 177.300 -0.077 0.000 1.193 127 P CA 0.075 63.153 63.100 -0.036 0.000 0.765 127 P CB 0.560 32.259 31.700 -0.001 0.000 0.823 128 E N 2.478 122.638 120.200 -0.066 0.000 2.085 128 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 128 E C 1.473 178.051 176.600 -0.037 0.000 0.994 128 E CA 1.067 57.424 56.400 -0.071 0.000 0.801 128 E CB -0.257 29.419 29.700 -0.039 0.000 0.743 128 E HN 0.221 nan 8.360 nan 0.000 0.453 129 L N 0.579 121.795 121.223 -0.012 0.000 2.017 129 L HA -0.149 4.190 4.340 -0.000 0.000 0.208 129 L C 2.374 179.261 176.870 0.028 0.000 1.073 129 L CA 1.314 56.160 54.840 0.011 0.000 0.745 129 L CB -0.675 41.392 42.059 0.014 0.000 0.894 129 L HN 0.306 nan 8.230 nan 0.000 0.432 130 L N -0.585 120.649 121.223 0.018 0.000 2.017 130 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 130 L C 2.446 179.360 176.870 0.075 0.000 1.073 130 L CA 1.839 56.707 54.840 0.048 0.000 0.745 130 L CB -0.634 41.448 42.059 0.037 0.000 0.894 130 L HN 0.205 nan 8.230 nan 0.000 0.432 131 K N -0.696 119.683 120.400 -0.034 0.000 2.057 131 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 131 K C 2.075 178.858 176.600 0.305 0.000 1.049 131 K CA 1.330 57.582 56.287 -0.058 0.000 0.931 131 K CB -0.391 31.696 32.500 -0.689 0.000 0.714 131 K HN 0.490 nan 8.250 nan 0.000 0.440 132 A N 1.271 124.199 122.820 0.181 0.000 1.902 132 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 132 A C 2.119 179.843 177.584 0.234 0.000 1.181 132 A CA 1.366 53.534 52.037 0.219 0.000 0.623 132 A CB -0.487 18.585 19.000 0.119 0.000 0.818 132 A HN 0.325 nan 8.150 nan 0.000 0.443 133 Q N -0.541 119.360 119.800 0.168 0.000 2.124 133 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 133 Q C 1.980 178.100 176.000 0.201 0.000 0.977 133 Q CA 1.590 57.477 55.803 0.139 0.000 0.850 133 Q CB -0.216 28.562 28.738 0.068 0.000 0.901 133 Q HN 0.749 nan 8.270 nan 0.000 0.429 134 I N 0.166 120.904 120.570 0.280 0.000 2.202 134 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 134 I C 2.397 178.757 176.117 0.406 0.000 1.091 134 I CA 0.998 62.507 61.300 0.349 0.000 1.368 134 I CB -0.364 37.964 38.000 0.546 0.000 1.058 134 I HN 0.206 nan 8.210 nan 0.000 0.410 135 A N -0.133 122.940 122.820 0.422 0.000 1.902 135 A HA -0.278 4.041 4.320 -0.000 0.000 0.217 135 A C 2.356 180.088 177.584 0.248 0.000 1.181 135 A CA 1.687 53.898 52.037 0.290 0.000 0.623 135 A CB -1.031 18.144 19.000 0.292 0.000 0.818 135 A HN 0.523 nan 8.150 nan 0.000 0.443 136 H N -1.660 117.517 119.070 0.178 0.000 2.387 136 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 136 H C 1.936 177.334 175.328 0.117 0.000 1.090 136 H CA 1.925 58.077 56.048 0.174 0.000 1.332 136 H CB -0.340 29.514 29.762 0.154 0.000 1.386 136 H HN 0.485 nan 8.280 nan 0.000 0.516 137 F N 0.859 120.758 119.950 -0.084 0.000 2.046 137 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 137 F C 2.014 177.512 175.800 -0.504 0.000 1.123 137 F CA 1.791 59.547 58.000 -0.407 0.000 1.199 137 F CB -0.857 37.727 39.000 -0.693 0.000 0.972 137 F HN 0.026 nan 8.300 nan 0.000 0.474 138 F N 0.991 120.859 119.950 -0.137 0.000 2.234 138 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 138 F C 2.339 178.075 175.800 -0.107 0.000 1.087 138 F CA 1.533 59.413 58.000 -0.201 0.000 1.340 138 F CB -0.939 38.008 39.000 -0.090 0.000 1.031 138 F HN 0.070 nan 8.300 nan 0.000 0.500 139 E N -1.235 118.911 120.200 -0.091 0.000 2.153 139 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 139 E C 1.460 177.686 176.600 -0.624 0.000 0.988 139 E CA 1.244 57.432 56.400 -0.353 0.000 0.811 139 E CB -0.096 29.317 29.700 -0.477 0.000 0.746 139 E HN 0.492 nan 8.360 nan 0.000 0.466 140 H N -2.053 116.865 119.070 -0.254 0.000 3.255 140 H HA 0.014 4.570 4.556 -0.000 0.000 0.256 140 H C 1.419 176.581 175.328 -0.277 0.000 1.049 140 H CA 0.342 56.222 56.048 -0.281 0.000 1.202 140 H CB 0.306 29.817 29.762 -0.418 0.000 1.497 140 H HN 0.289 nan 8.280 nan 0.000 0.503 141 Y N 1.842 121.804 120.300 -0.564 0.000 2.421 141 Y HA 0.052 4.602 4.550 -0.000 0.000 0.292 141 Y C 1.258 176.948 175.900 -0.350 0.000 1.136 141 Y CA 0.498 58.199 58.100 -0.664 0.000 1.255 141 Y CB -0.334 37.285 38.460 -1.402 0.000 0.991 141 Y HN -0.146 nan 8.280 nan 0.000 0.552 142 K N 0.315 120.300 120.400 -0.692 0.000 2.387 142 K HA 0.021 4.341 4.320 -0.000 0.000 0.198 142 K C 0.656 177.114 176.600 -0.236 0.000 1.022 142 K CA 0.293 56.252 56.287 -0.546 0.000 1.128 142 K CB 0.145 32.294 32.500 -0.585 0.000 0.853 142 K HN 0.180 nan 8.250 nan 0.000 0.523 143 D N 1.019 121.324 120.400 -0.157 0.000 2.221 143 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 143 D C 1.084 177.353 176.300 -0.051 0.000 0.982 143 D CA 1.130 55.092 54.000 -0.063 0.000 0.857 143 D CB 0.252 41.052 40.800 -0.000 0.000 0.934 143 D HN 0.221 nan 8.370 nan 0.000 0.475 144 L N 0.090 121.272 121.223 -0.068 0.000 2.769 144 L HA 0.245 4.585 4.340 -0.000 0.000 0.240 144 L C -0.109 176.734 176.870 -0.045 0.000 1.163 144 L CA 0.015 54.828 54.840 -0.044 0.000 0.962 144 L CB 0.456 42.495 42.059 -0.033 0.000 1.258 144 L HN -0.256 nan 8.230 nan 0.000 0.513 145 E N 1.296 121.455 120.200 -0.067 0.000 2.141 145 E HA 0.241 4.591 4.350 -0.000 0.000 0.259 145 E C -0.548 176.031 176.600 -0.035 0.000 0.883 145 E CA -0.399 55.965 56.400 -0.059 0.000 0.744 145 E CB 1.382 31.023 29.700 -0.099 0.000 1.150 145 E HN 0.031 nan 8.360 nan 0.000 0.420 146 K N 0.939 121.332 120.400 -0.012 0.000 2.451 146 K HA 0.098 4.418 4.320 -0.000 0.000 0.280 146 K C 1.010 177.627 176.600 0.028 0.000 1.020 146 K CA 0.979 57.272 56.287 0.009 0.000 1.008 146 K CB 0.612 33.116 32.500 0.007 0.000 0.917 146 K HN 0.846 nan 8.250 nan 0.000 0.478 147 G N 2.609 111.453 108.800 0.072 0.000 2.199 147 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 147 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 147 G C -0.227 174.735 174.900 0.102 0.000 0.982 147 G CA 0.065 45.228 45.100 0.106 0.000 0.632 147 G HN 0.535 nan 8.290 nan 0.000 0.529 148 K N 0.411 120.837 120.400 0.043 0.000 2.182 148 K HA 0.646 4.966 4.320 -0.000 0.000 0.262 148 K C -0.012 176.592 176.600 0.008 0.000 0.957 148 K CA -0.480 55.760 56.287 -0.078 0.000 0.842 148 K CB 1.729 34.130 32.500 -0.165 0.000 1.099 148 K HN 0.547 nan 8.250 nan 0.000 0.438 149 W N -0.040 121.195 121.300 -0.109 0.000 2.989 149 W HA 0.557 5.217 4.660 -0.000 0.000 0.344 149 W C -2.117 174.363 176.519 -0.065 0.000 1.233 149 W CA -0.874 56.410 57.345 -0.101 0.000 1.187 149 W CB 0.272 29.687 29.460 -0.075 0.000 1.443 149 W HN 0.194 nan 8.180 nan 0.000 0.573 150 V N 2.001 122.121 119.914 0.343 0.000 2.888 150 V HA 0.401 4.521 4.120 -0.000 0.000 0.309 150 V C -0.929 175.370 176.094 0.342 0.000 1.114 150 V CA -0.719 61.714 62.300 0.221 0.000 0.940 150 V CB 2.026 33.925 31.823 0.128 0.000 1.021 150 V HN 0.441 nan 8.190 nan 0.000 0.426 151 K N 3.159 123.742 120.400 0.305 0.000 2.507 151 K HA 0.586 4.906 4.320 -0.000 0.000 0.253 151 K C -1.207 175.438 176.600 0.075 0.000 0.969 151 K CA -0.396 56.003 56.287 0.187 0.000 0.908 151 K CB 1.391 34.013 32.500 0.202 0.000 1.127 151 K HN 0.408 nan 8.250 nan 0.000 0.437 152 V N 5.175 125.105 119.914 0.026 0.000 2.488 152 V HA 0.149 4.269 4.120 -0.000 0.000 0.277 152 V C 0.639 176.712 176.094 -0.035 0.000 1.046 152 V CA 0.012 62.293 62.300 -0.031 0.000 0.986 152 V CB 1.193 32.992 31.823 -0.040 0.000 0.989 152 V HN 0.822 nan 8.190 nan 0.000 0.475 153 E N 2.911 123.074 120.200 -0.061 0.000 2.489 153 E HA 0.450 4.800 4.350 -0.000 0.000 0.204 153 E C 0.768 177.336 176.600 -0.053 0.000 1.006 153 E CA 0.572 56.947 56.400 -0.041 0.000 0.936 153 E CB 0.911 30.592 29.700 -0.031 0.000 1.002 153 E HN 1.002 nan 8.360 nan 0.000 0.488 154 G N 0.501 109.231 108.800 -0.116 0.000 2.459 154 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.685 154 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.685 154 G C -1.501 173.316 174.900 -0.138 0.000 1.303 154 G CA -1.110 43.932 45.100 -0.096 0.000 0.907 154 G HN 0.087 nan 8.290 nan 0.000 0.632 155 W N 0.953 122.276 121.300 0.037 0.000 2.238 155 W HA 0.583 5.242 4.660 -0.000 0.000 0.321 155 W C 0.914 177.448 176.519 0.025 0.000 1.293 155 W CA 0.041 57.406 57.345 0.034 0.000 1.204 155 W CB 0.873 30.356 29.460 0.040 0.000 1.167 155 W HN 0.655 nan 8.180 nan 0.000 0.553 156 E N 1.381 121.762 120.200 0.302 0.000 2.410 156 E HA 0.204 4.553 4.350 -0.000 0.000 0.269 156 E C -0.340 176.368 176.600 0.180 0.000 0.937 156 E CA -1.213 55.297 56.400 0.183 0.000 0.793 156 E CB 1.358 31.119 29.700 0.101 0.000 1.314 156 E HN 0.408 nan 8.360 nan 0.000 0.447 157 N N -0.116 118.650 118.700 0.109 0.000 2.418 157 N HA 0.199 4.939 4.740 -0.000 0.000 0.283 157 N C 0.585 176.134 175.510 0.064 0.000 1.267 157 N CA 0.068 53.165 53.050 0.079 0.000 0.975 157 N CB 0.087 38.604 38.487 0.050 0.000 1.167 157 N HN 0.484 nan 8.380 nan 0.000 0.581 158 A N -0.722 122.122 122.820 0.039 0.000 1.933 158 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 158 A C 1.977 179.574 177.584 0.021 0.000 1.175 158 A CA 1.392 53.445 52.037 0.026 0.000 0.628 158 A CB -0.941 18.064 19.000 0.008 0.000 0.814 158 A HN 0.835 nan 8.150 nan 0.000 0.444 159 E N -0.492 119.720 120.200 0.019 0.000 2.107 159 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 159 E C 2.221 178.833 176.600 0.019 0.000 0.982 159 E CA 0.701 57.109 56.400 0.014 0.000 0.809 159 E CB -0.165 29.543 29.700 0.013 0.000 0.756 159 E HN 0.599 nan 8.360 nan 0.000 0.459 160 A N 1.129 123.967 122.820 0.030 0.000 1.933 160 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 160 A C 2.317 179.918 177.584 0.029 0.000 1.175 160 A CA 1.568 53.624 52.037 0.031 0.000 0.628 160 A CB -0.507 18.518 19.000 0.042 0.000 0.814 160 A HN 0.335 nan 8.150 nan 0.000 0.444 161 A N 0.082 122.924 122.820 0.036 0.000 1.877 161 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 161 A C 2.094 179.688 177.584 0.016 0.000 1.186 161 A CA 1.868 53.924 52.037 0.032 0.000 0.620 161 A CB -0.455 18.571 19.000 0.044 0.000 0.822 161 A HN 0.542 nan 8.150 nan 0.000 0.443 162 K N -0.187 120.218 120.400 0.009 0.000 2.063 162 K HA -0.075 4.244 4.320 -0.000 0.000 0.208 162 K C 2.272 178.873 176.600 0.001 0.000 1.048 162 K CA 1.177 57.462 56.287 -0.003 0.000 0.928 162 K CB -0.357 32.137 32.500 -0.010 0.000 0.713 162 K HN 0.449 nan 8.250 nan 0.000 0.442 163 A N 1.426 124.251 122.820 0.008 0.000 1.902 163 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 163 A C 2.123 179.718 177.584 0.019 0.000 1.181 163 A CA 1.886 53.931 52.037 0.013 0.000 0.623 163 A CB -0.423 18.586 19.000 0.014 0.000 0.818 163 A HN 0.286 nan 8.150 nan 0.000 0.443 164 E N 0.370 120.581 120.200 0.018 0.000 2.072 164 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 164 E C 1.684 178.304 176.600 0.032 0.000 0.985 164 E CA 1.356 57.768 56.400 0.020 0.000 0.801 164 E CB -0.442 29.265 29.700 0.012 0.000 0.750 164 E HN 0.640 nan 8.360 nan 0.000 0.452 165 I N -0.354 120.232 120.570 0.027 0.000 2.163 165 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 165 I C 2.256 178.412 176.117 0.064 0.000 1.085 165 I CA 1.046 62.368 61.300 0.036 0.000 1.347 165 I CB -0.366 37.635 38.000 0.001 0.000 1.044 165 I HN 0.036 nan 8.210 nan 0.000 0.408 166 V N 1.103 121.039 119.914 0.037 0.000 2.287 166 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 166 V C 2.719 178.887 176.094 0.122 0.000 1.053 166 V CA 2.116 64.455 62.300 0.064 0.000 1.027 166 V CB -1.112 30.727 31.823 0.027 0.000 0.646 166 V HN 0.527 nan 8.190 nan 0.000 0.447 167 A N 0.639 123.507 122.820 0.079 0.000 1.933 167 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 167 A C 2.544 180.177 177.584 0.082 0.000 1.175 167 A CA 2.339 54.418 52.037 0.070 0.000 0.628 167 A CB -0.706 18.318 19.000 0.041 0.000 0.814 167 A HN 0.701 nan 8.150 nan 0.000 0.444 168 S N -1.493 114.264 115.700 0.095 0.000 2.387 168 S HA -0.103 4.366 4.470 -0.000 0.000 0.226 168 S C 1.830 176.509 174.600 0.132 0.000 1.026 168 S CA 1.179 59.432 58.200 0.089 0.000 0.972 168 S CB -0.688 62.561 63.200 0.081 0.000 0.814 168 S HN 0.474 nan 8.310 nan 0.000 0.477 169 F N 2.903 122.866 119.950 0.023 0.000 2.102 169 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 169 F C 2.521 178.335 175.800 0.022 0.000 1.105 169 F CA 1.790 59.810 58.000 0.032 0.000 1.239 169 F CB -0.276 38.741 39.000 0.028 0.000 0.991 169 F HN 0.104 nan 8.300 nan 0.000 0.474 170 E N 0.151 120.447 120.200 0.161 0.000 2.153 170 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 170 E C 2.320 178.898 176.600 -0.037 0.000 0.988 170 E CA 0.830 57.257 56.400 0.045 0.000 0.811 170 E CB -0.455 29.302 29.700 0.095 0.000 0.746 170 E HN 0.458 nan 8.360 nan 0.000 0.466 171 R N 0.464 120.956 120.500 -0.013 0.000 2.115 171 R HA -0.005 4.335 4.340 -0.000 0.000 0.226 171 R C 2.103 178.364 176.300 -0.064 0.000 1.100 171 R CA 1.055 57.138 56.100 -0.029 0.000 0.980 171 R CB -0.046 30.249 30.300 -0.008 0.000 0.875 171 R HN 0.084 nan 8.270 nan 0.000 0.445 172 A N 0.859 123.620 122.820 -0.098 0.000 2.067 172 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 172 A C 1.966 179.456 177.584 -0.158 0.000 1.158 172 A CA 1.081 53.050 52.037 -0.114 0.000 0.661 172 A CB -0.276 18.659 19.000 -0.107 0.000 0.801 172 A HN 0.295 nan 8.150 nan 0.000 0.452 173 K N -0.127 120.139 120.400 -0.222 0.000 2.007 173 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 173 K C 0.426 176.956 176.600 -0.116 0.000 1.047 173 K CA 1.264 57.420 56.287 -0.218 0.000 0.937 173 K CB -0.072 32.258 32.500 -0.284 0.000 0.718 173 K HN 0.429 nan 8.250 nan 0.000 0.438 174 N N 1.150 119.800 118.700 -0.083 0.000 2.320 174 N HA 0.062 4.802 4.740 -0.000 0.000 0.237 174 N C -0.613 174.872 175.510 -0.041 0.000 1.129 174 N CA 0.228 53.247 53.050 -0.051 0.000 0.854 174 N CB 0.998 39.465 38.487 -0.034 0.000 1.083 174 N HN 0.134 nan 8.380 nan 0.000 0.504 175 K N 0.000 120.372 120.400 -0.047 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 175 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543