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 1jtg_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE YAYATFGFTS AAADAKVDSK SQEKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSST GFYRGSAHLW DATA SEQUENCE FTDGVLQGKR QWDLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 G N -0.805 107.996 108.800 0.002 0.000 2.712 2 G HA2 0.306 4.265 3.960 -0.000 0.000 0.686 2 G HA3 0.306 4.265 3.960 -0.000 0.000 0.686 2 G C 0.176 175.080 174.900 0.007 0.000 1.321 2 G CA -0.161 44.943 45.100 0.008 0.000 0.813 2 G HN 1.883 nan 8.290 nan 0.000 0.599 3 V N 0.259 120.181 119.914 0.013 0.000 3.697 3 V HA 0.794 4.914 4.120 -0.000 0.000 0.285 3 V C 1.386 177.489 176.094 0.015 0.000 1.041 3 V CA 0.300 62.602 62.300 0.003 0.000 1.045 3 V CB 0.928 32.760 31.823 0.015 0.000 1.227 3 V HN 1.717 nan 8.190 nan 0.000 0.448 4 M N 2.819 122.419 119.600 0.001 0.000 2.245 4 M HA 0.472 4.952 4.480 -0.000 0.000 0.344 4 M C 0.048 176.379 176.300 0.052 0.000 1.170 4 M CA 0.931 56.250 55.300 0.032 0.000 1.135 4 M CB 0.116 32.723 32.600 0.011 0.000 1.574 4 M HN 1.290 nan 8.290 nan 0.000 0.452 5 T N 1.060 115.662 114.554 0.080 0.000 2.865 5 T HA 0.678 5.027 4.350 -0.000 0.000 0.294 5 T C 0.805 175.570 174.700 0.108 0.000 1.119 5 T CA -0.538 61.612 62.100 0.083 0.000 1.007 5 T CB 1.174 70.084 68.868 0.070 0.000 1.225 5 T HN 0.660 nan 8.240 nan 0.000 0.515 6 G N 0.019 108.869 108.800 0.083 0.000 2.432 6 G HA2 0.066 4.025 3.960 -0.000 0.000 0.219 6 G HA3 0.066 4.025 3.960 -0.000 0.000 0.219 6 G C 1.627 176.623 174.900 0.159 0.000 1.135 6 G CA 0.860 46.023 45.100 0.105 0.000 0.767 6 G HN 1.145 nan 8.290 nan 0.000 0.550 7 A N 0.857 123.739 122.820 0.105 0.000 1.902 7 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 7 A C 2.305 179.945 177.584 0.095 0.000 1.181 7 A CA 1.901 53.989 52.037 0.086 0.000 0.623 7 A CB -0.314 18.716 19.000 0.052 0.000 0.818 7 A HN 0.379 nan 8.150 nan 0.000 0.443 8 K N -1.618 118.847 120.400 0.107 0.000 2.057 8 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 8 K C 1.756 178.435 176.600 0.133 0.000 1.050 8 K CA 1.400 57.741 56.287 0.091 0.000 0.935 8 K CB -0.333 32.222 32.500 0.091 0.000 0.715 8 K HN 0.469 nan 8.250 nan 0.000 0.439 9 F N 2.190 122.186 119.950 0.078 0.000 2.126 9 F HA -0.251 4.275 4.527 -0.001 0.000 0.299 9 F C 2.099 177.943 175.800 0.073 0.000 1.096 9 F CA 1.655 59.736 58.000 0.135 0.000 1.255 9 F CB -0.433 38.634 39.000 0.112 0.000 0.997 9 F HN -0.074 nan 8.300 nan 0.000 0.479 10 T N -0.447 114.194 114.554 0.144 0.000 2.867 10 T HA -0.195 4.154 4.350 -0.000 0.000 0.268 10 T C 1.891 176.555 174.700 -0.060 0.000 1.057 10 T CA 1.325 63.443 62.100 0.030 0.000 1.136 10 T CB -0.242 68.687 68.868 0.101 0.000 0.874 10 T HN 0.399 nan 8.240 nan 0.000 0.466 11 Q N -0.136 119.633 119.800 -0.051 0.000 2.172 11 Q HA 0.084 4.424 4.340 -0.000 0.000 0.200 11 Q C 0.348 176.260 176.000 -0.147 0.000 0.964 11 Q CA 0.497 56.256 55.803 -0.075 0.000 0.855 11 Q CB -0.031 28.678 28.738 -0.049 0.000 0.918 11 Q HN 0.494 nan 8.270 nan 0.000 0.444 12 I N 2.204 122.633 120.570 -0.234 0.000 2.556 12 I HA -0.037 4.133 4.170 -0.000 0.000 0.284 12 I C 0.021 175.907 176.117 -0.385 0.000 1.114 12 I CA 0.071 61.157 61.300 -0.356 0.000 1.418 12 I CB 0.734 38.394 38.000 -0.566 0.000 1.394 12 I HN 0.121 nan 8.210 nan 0.000 0.552 13 Q N 5.448 125.051 119.800 -0.329 0.000 2.348 13 Q HA 0.467 4.807 4.340 -0.000 0.000 0.271 13 Q C -0.746 175.052 176.000 -0.336 0.000 1.067 13 Q CA -0.922 54.712 55.803 -0.282 0.000 0.839 13 Q CB 1.959 30.632 28.738 -0.107 0.000 1.354 13 Q HN 0.349 nan 8.270 nan 0.000 0.447 14 F N 0.296 120.187 119.950 -0.098 0.000 2.563 14 F HA 0.244 4.771 4.527 -0.000 0.000 0.363 14 F C 1.679 177.401 175.800 -0.130 0.000 1.123 14 F CA 1.961 59.873 58.000 -0.147 0.000 1.307 14 F CB 0.442 39.391 39.000 -0.085 0.000 1.115 14 F HN 0.850 nan 8.300 nan 0.000 0.592 15 G N 2.248 110.980 108.800 -0.114 0.000 2.217 15 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.246 15 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.246 15 G C 0.255 175.157 174.900 0.002 0.000 0.990 15 G CA -0.191 44.914 45.100 0.008 0.000 0.627 15 G HN 0.480 nan 8.290 nan 0.000 0.522 16 M N 2.066 121.630 119.600 -0.059 0.000 2.226 16 M HA 0.409 4.889 4.480 -0.000 0.000 0.324 16 M C 1.500 177.836 176.300 0.059 0.000 1.112 16 M CA 0.710 55.991 55.300 -0.031 0.000 1.176 16 M CB 0.566 33.103 32.600 -0.104 0.000 1.430 16 M HN 0.441 nan 8.290 nan 0.000 0.462 17 T N -1.054 113.545 114.554 0.075 0.000 2.824 17 T HA 0.326 4.676 4.350 -0.000 0.000 0.277 17 T C 0.984 175.772 174.700 0.147 0.000 0.975 17 T CA -0.705 61.468 62.100 0.122 0.000 0.966 17 T CB 0.922 69.813 68.868 0.038 0.000 1.054 17 T HN 0.645 nan 8.240 nan 0.000 0.533 18 R N -0.102 120.398 120.500 -0.000 0.000 2.091 18 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 18 R C 2.605 178.868 176.300 -0.062 0.000 1.136 18 R CA 1.582 57.586 56.100 -0.160 0.000 0.959 18 R CB -0.421 29.623 30.300 -0.427 0.000 0.856 18 R HN 0.625 nan 8.270 nan 0.000 0.437 19 Q N 0.934 120.700 119.800 -0.056 0.000 2.119 19 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 19 Q C 1.887 177.863 176.000 -0.040 0.000 0.972 19 Q CA 1.650 57.426 55.803 -0.045 0.000 0.847 19 Q CB 0.066 28.781 28.738 -0.038 0.000 0.903 19 Q HN 0.363 nan 8.270 nan 0.000 0.433 20 Q N -1.087 118.693 119.800 -0.034 0.000 2.084 20 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 20 Q C 2.057 178.002 176.000 -0.092 0.000 0.978 20 Q CA 1.604 57.375 55.803 -0.053 0.000 0.844 20 Q CB 0.025 28.733 28.738 -0.049 0.000 0.898 20 Q HN 0.261 nan 8.270 nan 0.000 0.426 21 V N 1.133 120.986 119.914 -0.101 0.000 2.295 21 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 21 V C 2.209 178.220 176.094 -0.139 0.000 1.049 21 V CA 1.568 63.743 62.300 -0.208 0.000 1.024 21 V CB -0.516 31.200 31.823 -0.178 0.000 0.648 21 V HN 0.344 nan 8.190 nan 0.000 0.447 22 L N -0.202 120.983 121.223 -0.063 0.000 2.046 22 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 22 L C 2.370 179.216 176.870 -0.040 0.000 1.077 22 L CA 1.583 56.401 54.840 -0.036 0.000 0.747 22 L CB -0.769 41.274 42.059 -0.027 0.000 0.896 22 L HN 0.346 nan 8.230 nan 0.000 0.432 23 D N 0.068 120.440 120.400 -0.047 0.000 2.178 23 D HA -0.126 4.513 4.640 -0.000 0.000 0.201 23 D C 2.250 178.525 176.300 -0.043 0.000 0.980 23 D CA 1.249 55.225 54.000 -0.039 0.000 0.842 23 D CB 0.065 40.842 40.800 -0.038 0.000 0.948 23 D HN 0.356 nan 8.370 nan 0.000 0.472 24 I N 0.731 121.262 120.570 -0.064 0.000 2.339 24 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 24 I C 2.414 178.508 176.117 -0.038 0.000 1.096 24 I CA 0.700 61.964 61.300 -0.062 0.000 1.408 24 I CB -0.103 37.837 38.000 -0.101 0.000 1.092 24 I HN -0.106 nan 8.210 nan 0.000 0.423 25 A N 0.548 123.343 122.820 -0.042 0.000 1.969 25 A HA 0.218 4.538 4.320 -0.000 0.000 0.218 25 A C 1.370 178.960 177.584 0.011 0.000 1.169 25 A CA 1.129 53.173 52.037 0.012 0.000 0.635 25 A CB -0.719 18.313 19.000 0.052 0.000 0.810 25 A HN 0.578 nan 8.150 nan 0.000 0.445 26 G N -2.116 106.681 108.800 -0.005 0.000 3.383 26 G HA2 0.278 4.237 3.960 -0.000 0.000 0.685 26 G HA3 0.278 4.237 3.960 -0.000 0.000 0.685 26 G C 0.625 175.520 174.900 -0.007 0.000 1.104 26 G CA 0.190 45.286 45.100 -0.007 0.000 0.957 26 G HN 1.319 nan 8.290 nan 0.000 0.461 27 A N 1.846 124.660 122.820 -0.010 0.000 1.986 27 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 27 A C 2.179 179.755 177.584 -0.014 0.000 1.171 27 A CA 2.280 54.311 52.037 -0.010 0.000 0.640 27 A CB -0.191 18.802 19.000 -0.012 0.000 0.811 27 A HN 0.765 nan 8.150 nan 0.000 0.451 28 E N 0.534 120.723 120.200 -0.018 0.000 2.265 28 E HA -0.130 4.219 4.350 -0.000 0.000 0.196 28 E C 1.060 177.635 176.600 -0.043 0.000 0.996 28 E CA 0.816 57.201 56.400 -0.025 0.000 0.832 28 E CB -0.393 29.294 29.700 -0.023 0.000 0.756 28 E HN 0.674 nan 8.360 nan 0.000 0.491 29 N N -0.248 118.425 118.700 -0.045 0.000 2.373 29 N HA -0.013 4.726 4.740 -0.000 0.000 0.181 29 N C 0.254 175.710 175.510 -0.089 0.000 1.082 29 N CA 0.192 53.195 53.050 -0.079 0.000 0.885 29 N CB 0.299 38.749 38.487 -0.061 0.000 0.977 29 N HN 0.069 nan 8.380 nan 0.000 0.462 30 c N 1.055 119.629 118.600 -0.044 0.000 2.470 30 c HA 0.603 5.172 4.570 -0.000 0.000 0.341 30 c C 0.392 174.476 174.090 -0.010 0.000 1.190 30 c CA -0.991 55.322 56.329 -0.027 0.000 1.904 30 c CB 1.661 44.188 42.510 0.028 0.000 2.354 30 c HN 0.403 nan 8.230 nan 0.000 0.509 31 E N -0.095 120.107 120.200 0.002 0.000 2.429 31 E HA 0.753 5.103 4.350 -0.000 0.000 0.276 31 E C -1.260 175.372 176.600 0.053 0.000 0.953 31 E CA -0.388 56.033 56.400 0.035 0.000 0.787 31 E CB 2.112 31.852 29.700 0.066 0.000 1.307 31 E HN 0.569 nan 8.360 nan 0.000 0.458 32 T N -0.415 114.189 114.554 0.084 0.000 2.812 32 T HA 0.661 5.011 4.350 -0.000 0.000 0.294 32 T C -0.009 174.769 174.700 0.130 0.000 1.159 32 T CA 0.574 62.742 62.100 0.113 0.000 1.008 32 T CB 1.089 69.996 68.868 0.065 0.000 1.289 32 T HN 1.364 nan 8.240 nan 0.000 0.514 33 G N 0.298 109.179 108.800 0.136 0.000 2.741 33 G HA2 0.337 4.297 3.960 -0.000 0.000 0.222 33 G HA3 0.337 4.297 3.960 -0.000 0.000 0.222 33 G C 0.898 175.864 174.900 0.110 0.000 1.364 33 G CA 0.359 45.518 45.100 0.099 0.000 0.866 33 G HN 2.354 nan 8.290 nan 0.000 0.555 34 G N -1.358 107.472 108.800 0.049 0.000 2.583 34 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.292 34 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.292 34 G C 1.574 176.436 174.900 -0.063 0.000 1.203 34 G CA 1.662 46.766 45.100 0.007 0.000 0.987 34 G HN 2.206 nan 8.290 nan 0.000 0.554 35 S N 0.262 115.854 115.700 -0.180 0.000 2.507 35 S HA 0.121 4.591 4.470 -0.000 0.000 0.235 35 S C 1.582 175.839 174.600 -0.572 0.000 0.988 35 S CA 1.851 59.801 58.200 -0.417 0.000 0.944 35 S CB -0.212 62.604 63.200 -0.639 0.000 0.762 35 S HN 0.427 nan 8.310 nan 0.000 0.526 36 F N 1.106 121.012 119.950 -0.072 0.000 2.695 36 F HA 0.322 4.849 4.527 0.000 0.000 0.303 36 F C 1.840 177.638 175.800 -0.003 0.000 1.091 36 F CA -0.004 57.964 58.000 -0.053 0.000 1.300 36 F CB -0.250 38.725 39.000 -0.043 0.000 1.071 36 F HN 0.286 nan 8.300 nan 0.000 0.578 37 G N 1.926 110.784 108.800 0.097 0.000 2.611 37 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.301 37 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.301 37 G C 0.548 175.518 174.900 0.118 0.000 1.233 37 G CA 0.795 45.944 45.100 0.082 0.000 0.993 37 G HN 0.422 nan 8.290 nan 0.000 0.553 38 D N 0.550 121.021 120.400 0.118 0.000 2.325 38 D HA 0.381 5.021 4.640 -0.000 0.000 0.225 38 D C 1.183 177.598 176.300 0.192 0.000 1.096 38 D CA 0.764 54.832 54.000 0.113 0.000 0.844 38 D CB 0.049 40.899 40.800 0.084 0.000 0.925 38 D HN 0.434 nan 8.370 nan 0.000 0.513 39 S N -0.210 115.643 115.700 0.256 0.000 2.645 39 S HA 0.433 4.903 4.470 -0.000 0.000 0.266 39 S C 0.382 175.169 174.600 0.312 0.000 1.258 39 S CA -0.562 57.853 58.200 0.358 0.000 0.990 39 S CB 0.948 64.325 63.200 0.296 0.000 0.967 39 S HN 0.170 nan 8.310 nan 0.000 0.556 40 I N 1.571 122.383 120.570 0.403 0.000 2.362 40 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 40 I C -0.614 175.623 176.117 0.199 0.000 0.994 40 I CA -0.399 61.081 61.300 0.298 0.000 1.158 40 I CB 1.294 39.542 38.000 0.413 0.000 1.315 40 I HN 0.623 nan 8.210 nan 0.000 0.451 41 H N 5.698 124.666 119.070 -0.170 0.000 2.511 41 H HA 0.535 5.091 4.556 -0.000 0.000 0.328 41 H C -1.404 173.807 175.328 -0.194 0.000 1.044 41 H CA -0.362 55.447 56.048 -0.397 0.000 1.212 41 H CB 1.148 30.154 29.762 -1.260 0.000 1.428 41 H HN 0.595 nan 8.280 nan 0.000 0.483 42 c N 5.995 124.357 118.600 -0.396 0.000 2.408 42 c HA 0.523 5.093 4.570 -0.000 0.000 0.321 42 c C -0.015 173.869 174.090 -0.344 0.000 1.245 42 c CA -0.918 55.270 56.329 -0.235 0.000 1.523 42 c CB 0.738 43.272 42.510 0.040 0.000 2.178 42 c HN 0.851 nan 8.230 nan 0.000 0.488 43 R N 1.254 121.555 120.500 -0.332 0.000 2.404 43 R HA 0.590 4.930 4.340 -0.000 0.000 0.291 43 R C 0.740 176.902 176.300 -0.230 0.000 1.025 43 R CA -0.065 55.819 56.100 -0.361 0.000 0.991 43 R CB 1.390 31.303 30.300 -0.646 0.000 1.053 43 R HN 0.942 nan 8.270 nan 0.000 0.479 44 G N 1.022 109.711 108.800 -0.185 0.000 2.945 44 G HA2 0.099 4.058 3.960 -0.000 0.000 0.156 44 G HA3 0.099 4.058 3.960 -0.000 0.000 0.156 44 G C -0.387 174.462 174.900 -0.084 0.000 1.375 44 G CA -0.442 44.592 45.100 -0.111 0.000 1.039 44 G HN 0.729 nan 8.290 nan 0.000 0.586 45 H N -0.238 118.847 119.070 0.025 0.000 2.679 45 H HA 0.553 5.108 4.556 -0.000 0.000 0.369 45 H C 0.413 175.802 175.328 0.102 0.000 1.178 45 H CA -0.197 55.884 56.048 0.054 0.000 1.419 45 H CB 0.280 30.043 29.762 0.002 0.000 1.458 45 H HN 0.498 nan 8.280 nan 0.000 0.605 46 A N 0.912 123.809 122.820 0.129 0.000 2.483 46 A HA 0.496 4.816 4.320 -0.000 0.000 0.238 46 A C 0.072 177.584 177.584 -0.120 0.000 1.070 46 A CA 0.308 52.267 52.037 -0.131 0.000 0.770 46 A CB -0.498 18.416 19.000 -0.144 0.000 1.008 46 A HN 1.096 nan 8.150 nan 0.000 0.497 47 A N 1.712 124.366 122.820 -0.275 0.000 2.491 47 A HA 0.712 5.032 4.320 -0.000 0.000 0.293 47 A C 0.688 178.097 177.584 -0.292 0.000 1.047 47 A CA 0.436 52.338 52.037 -0.224 0.000 0.735 47 A CB 0.364 19.219 19.000 -0.242 0.000 1.281 47 A HN 2.879 nan 8.150 nan 0.000 0.398 48 G N 1.895 110.517 108.800 -0.297 0.000 2.611 48 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.301 48 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.301 48 G C 0.481 175.289 174.900 -0.153 0.000 1.233 48 G CA 1.241 46.150 45.100 -0.318 0.000 0.993 48 G HN 1.286 nan 8.290 nan 0.000 0.553 49 D N -1.066 119.278 120.400 -0.092 0.000 2.388 49 D HA 0.466 5.106 4.640 -0.000 0.000 0.221 49 D C 0.411 176.695 176.300 -0.027 0.000 1.133 49 D CA 0.376 54.353 54.000 -0.039 0.000 0.831 49 D CB 0.094 40.916 40.800 0.037 0.000 0.962 49 D HN 0.415 nan 8.370 nan 0.000 0.502 50 Y N -1.027 119.099 120.300 -0.289 0.000 2.966 50 Y HA 0.433 4.983 4.550 -0.000 0.000 0.235 50 Y C -1.428 174.098 175.900 -0.623 0.000 2.373 50 Y CA -0.705 57.202 58.100 -0.322 0.000 0.920 50 Y CB 0.641 39.071 38.460 -0.050 0.000 1.791 50 Y HN -0.246 nan 8.280 nan 0.000 0.441 51 Y N -0.355 119.674 120.300 -0.453 0.000 2.670 51 Y HA 0.687 5.237 4.550 -0.001 0.000 0.334 51 Y C -0.224 175.565 175.900 -0.185 0.000 1.185 51 Y CA -1.425 56.430 58.100 -0.409 0.000 1.053 51 Y CB 0.837 38.967 38.460 -0.549 0.000 1.298 51 Y HN 0.549 nan 8.280 nan 0.000 0.459 52 A N 1.058 123.747 122.820 -0.217 0.000 2.386 52 A HA 0.643 4.963 4.320 -0.000 0.000 0.248 52 A C -1.244 176.290 177.584 -0.083 0.000 1.082 52 A CA 0.057 51.935 52.037 -0.266 0.000 0.789 52 A CB -0.252 18.411 19.000 -0.561 0.000 1.025 52 A HN 0.892 nan 8.150 nan 0.000 0.490 53 Y N -2.767 117.436 120.300 -0.162 0.000 2.750 53 Y HA 0.702 5.252 4.550 -0.000 0.000 0.335 53 Y C -0.605 175.161 175.900 -0.223 0.000 1.252 53 Y CA -0.891 57.075 58.100 -0.223 0.000 1.064 53 Y CB 0.629 38.967 38.460 -0.204 0.000 1.321 53 Y HN 1.158 nan 8.280 nan 0.000 0.451 54 A N 0.693 123.444 122.820 -0.115 0.000 2.435 54 A HA 0.858 5.177 4.320 -0.000 0.000 0.304 54 A C -1.299 176.136 177.584 -0.249 0.000 1.064 54 A CA -0.770 51.128 52.037 -0.231 0.000 0.727 54 A CB 1.718 20.605 19.000 -0.188 0.000 1.284 54 A HN 0.795 nan 8.150 nan 0.000 0.415 55 T N 1.574 115.953 114.554 -0.291 0.000 2.848 55 T HA 0.625 4.975 4.350 -0.000 0.000 0.285 55 T C -1.341 173.070 174.700 -0.482 0.000 0.995 55 T CA 0.046 62.028 62.100 -0.197 0.000 0.970 55 T CB 0.390 69.365 68.868 0.178 0.000 0.976 55 T HN 0.338 nan 8.240 nan 0.000 0.441 56 F N 1.519 121.542 119.950 0.122 0.000 2.444 56 F HA 0.651 5.178 4.527 -0.000 0.000 0.342 56 F C 0.904 176.656 175.800 -0.081 0.000 1.121 56 F CA -0.883 57.089 58.000 -0.047 0.000 0.997 56 F CB 1.574 40.503 39.000 -0.118 0.000 1.130 56 F HN 0.670 nan 8.300 nan 0.000 0.454 57 G N 2.098 110.870 108.800 -0.047 0.000 2.410 57 G HA2 0.665 4.624 3.960 -0.000 0.000 0.330 57 G HA3 0.665 4.624 3.960 -0.000 0.000 0.330 57 G C -1.595 173.116 174.900 -0.314 0.000 1.142 57 G CA -0.356 44.740 45.100 -0.007 0.000 0.902 57 G HN 0.368 nan 8.290 nan 0.000 0.491 58 F N -1.006 119.020 119.950 0.126 0.000 2.593 58 F HA 0.358 4.885 4.527 -0.001 0.000 0.320 58 F C 1.799 177.666 175.800 0.111 0.000 1.060 58 F CA -0.458 57.600 58.000 0.096 0.000 0.940 58 F CB 2.110 41.152 39.000 0.070 0.000 1.268 58 F HN 0.565 nan 8.300 nan 0.000 0.475 59 T N -2.611 112.108 114.554 0.274 0.000 2.881 59 T HA 0.050 4.400 4.350 -0.000 0.000 0.270 59 T C 0.568 175.391 174.700 0.205 0.000 1.068 59 T CA 1.233 63.469 62.100 0.226 0.000 1.131 59 T CB -0.351 68.643 68.868 0.211 0.000 0.871 59 T HN 0.649 nan 8.240 nan 0.000 0.479 60 S N -0.975 114.852 115.700 0.210 0.000 2.703 60 S HA 0.720 5.189 4.470 -0.000 0.000 0.273 60 S C 0.757 175.425 174.600 0.113 0.000 1.178 60 S CA -0.434 57.853 58.200 0.144 0.000 0.838 60 S CB 0.999 64.263 63.200 0.106 0.000 1.178 60 S HN 0.338 nan 8.310 nan 0.000 0.494 61 A N 0.134 122.993 122.820 0.065 0.000 2.208 61 A HA 0.688 5.007 4.320 -0.000 0.000 0.209 61 A C 1.289 178.860 177.584 -0.021 0.000 1.161 61 A CA 0.615 52.663 52.037 0.019 0.000 0.782 61 A CB -1.318 17.696 19.000 0.023 0.000 0.816 61 A HN 1.601 nan 8.150 nan 0.000 0.477 62 A N -0.678 122.141 122.820 -0.002 0.000 2.507 62 A HA 0.442 4.762 4.320 -0.000 0.000 0.235 62 A C 1.570 179.117 177.584 -0.061 0.000 1.070 62 A CA 0.351 52.379 52.037 -0.016 0.000 0.768 62 A CB 0.018 19.025 19.000 0.013 0.000 1.011 62 A HN 1.214 nan 8.150 nan 0.000 0.502 63 A N 0.972 123.757 122.820 -0.057 0.000 2.125 63 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 63 A C 1.175 178.716 177.584 -0.072 0.000 1.156 63 A CA 1.745 53.733 52.037 -0.082 0.000 0.671 63 A CB -0.317 18.650 19.000 -0.054 0.000 0.794 63 A HN 0.885 nan 8.150 nan 0.000 0.459 64 D N -0.892 119.490 120.400 -0.030 0.000 2.501 64 D HA 0.445 5.085 4.640 -0.000 0.000 0.226 64 D C 0.457 176.783 176.300 0.044 0.000 1.198 64 D CA 0.353 54.354 54.000 0.002 0.000 0.830 64 D CB -0.532 40.277 40.800 0.015 0.000 1.014 64 D HN 0.286 nan 8.370 nan 0.000 0.496 65 A N 0.738 123.582 122.820 0.041 0.000 2.366 65 A HA 0.427 4.747 4.320 -0.000 0.000 0.250 65 A C 0.441 178.188 177.584 0.271 0.000 1.099 65 A CA -0.169 51.955 52.037 0.145 0.000 0.794 65 A CB 0.590 19.685 19.000 0.158 0.000 1.056 65 A HN 0.080 nan 8.150 nan 0.000 0.499 66 K N 0.033 120.603 120.400 0.283 0.000 2.267 66 K HA 0.468 4.788 4.320 -0.000 0.000 0.246 66 K C -0.992 175.599 176.600 -0.015 0.000 0.954 66 K CA -0.850 55.537 56.287 0.166 0.000 0.824 66 K CB 1.699 34.218 32.500 0.031 0.000 1.167 66 K HN 0.341 nan 8.250 nan 0.000 0.431 67 V N 3.252 123.003 119.914 -0.271 0.000 2.485 67 V HA -0.057 4.063 4.120 -0.000 0.000 0.287 67 V C 0.763 176.648 176.094 -0.348 0.000 1.022 67 V CA 0.473 62.432 62.300 -0.568 0.000 1.067 67 V CB 0.085 31.593 31.823 -0.525 0.000 0.967 67 V HN 0.832 nan 8.190 nan 0.000 0.479 68 D N 1.903 122.217 120.400 -0.143 0.000 2.500 68 D HA 0.151 4.791 4.640 -0.000 0.000 0.217 68 D C 0.382 177.021 176.300 0.564 0.000 1.159 68 D CA 0.003 54.085 54.000 0.137 0.000 0.828 68 D CB 0.815 41.701 40.800 0.143 0.000 1.039 68 D HN 0.410 nan 8.370 nan 0.000 0.512 69 S N -0.753 115.207 115.700 0.433 0.000 2.543 69 S HA 0.569 5.039 4.470 -0.000 0.000 0.271 69 S C -1.745 173.023 174.600 0.278 0.000 1.148 69 S CA -0.789 57.697 58.200 0.477 0.000 0.914 69 S CB 1.150 64.478 63.200 0.213 0.000 1.096 69 S HN 0.062 nan 8.310 nan 0.000 0.471 70 K N 2.280 122.881 120.400 0.335 0.000 2.471 70 K HA 0.682 5.002 4.320 -0.000 0.000 0.252 70 K C -1.356 175.447 176.600 0.338 0.000 0.938 70 K CA -0.694 55.713 56.287 0.199 0.000 0.796 70 K CB 2.102 34.578 32.500 -0.040 0.000 1.161 70 K HN 0.494 nan 8.250 nan 0.000 0.425 71 S N 1.879 117.737 115.700 0.264 0.000 2.549 71 S HA 0.477 4.946 4.470 -0.000 0.000 0.280 71 S C -1.627 173.021 174.600 0.080 0.000 1.109 71 S CA -0.897 57.460 58.200 0.262 0.000 0.905 71 S CB 1.966 65.293 63.200 0.211 0.000 1.081 71 S HN 0.623 nan 8.310 nan 0.000 0.477 72 Q N 0.397 120.163 119.800 -0.055 0.000 2.426 72 Q HA 0.659 4.998 4.340 -0.000 0.000 0.278 72 Q C -1.872 173.834 176.000 -0.490 0.000 1.007 72 Q CA -0.754 54.746 55.803 -0.503 0.000 0.850 72 Q CB 1.227 29.340 28.738 -1.043 0.000 1.427 72 Q HN 0.503 nan 8.270 nan 0.000 0.391 73 E N 1.158 120.867 120.200 -0.817 0.000 2.234 73 E HA 0.411 4.761 4.350 -0.000 0.000 0.266 73 E C -1.054 175.296 176.600 -0.416 0.000 0.877 73 E CA -0.987 55.060 56.400 -0.588 0.000 0.758 73 E CB 1.596 30.974 29.700 -0.538 0.000 1.170 73 E HN 0.737 nan 8.360 nan 0.000 0.415 74 K N 1.106 121.413 120.400 -0.156 0.000 3.281 74 K HA -0.224 4.096 4.320 -0.000 0.000 0.295 74 K C 0.665 177.276 176.600 0.019 0.000 1.233 74 K CA 0.472 56.753 56.287 -0.010 0.000 0.866 74 K CB -1.193 31.228 32.500 -0.131 0.000 1.265 74 K HN 0.551 nan 8.250 nan 0.000 0.482 75 L N -0.252 120.911 121.223 -0.100 0.000 2.425 75 L HA 0.200 4.540 4.340 -0.000 0.000 0.215 75 L C 0.676 177.518 176.870 -0.046 0.000 1.065 75 L CA 0.195 54.989 54.840 -0.077 0.000 0.842 75 L CB 0.244 42.173 42.059 -0.217 0.000 1.033 75 L HN 0.091 nan 8.230 nan 0.000 0.474 76 L N 0.256 121.415 121.223 -0.107 0.000 2.307 76 L HA 0.614 4.953 4.340 -0.000 0.000 0.284 76 L C -0.101 176.575 176.870 -0.324 0.000 1.023 76 L CA -0.473 54.288 54.840 -0.132 0.000 0.810 76 L CB 1.724 43.721 42.059 -0.104 0.000 1.231 76 L HN -0.089 nan 8.230 nan 0.000 0.423 77 A N 4.739 127.331 122.820 -0.380 0.000 2.312 77 A HA 0.810 5.129 4.320 -0.000 0.000 0.326 77 A C -2.361 174.929 177.584 -0.489 0.000 1.172 77 A CA -1.472 50.099 52.037 -0.776 0.000 0.821 77 A CB 0.386 19.113 19.000 -0.456 0.000 1.166 77 A HN 0.479 nan 8.150 nan 0.000 0.493 78 P HA 0.083 nan 4.420 nan 0.000 0.271 78 P C 0.729 177.953 177.300 -0.127 0.000 1.218 78 P CA 0.127 63.115 63.100 -0.186 0.000 0.780 78 P CB 1.200 32.873 31.700 -0.045 0.000 0.901 79 S N 1.717 117.385 115.700 -0.052 0.000 2.395 79 S HA 0.138 4.608 4.470 -0.000 0.000 0.225 79 S C 1.001 175.592 174.600 -0.015 0.000 1.027 79 S CA 0.563 58.744 58.200 -0.032 0.000 0.965 79 S CB -0.273 62.921 63.200 -0.010 0.000 0.812 79 S HN 0.700 nan 8.310 nan 0.000 0.482 80 A N 2.089 124.912 122.820 0.004 0.000 3.124 80 A HA 0.521 4.840 4.320 -0.000 0.000 0.295 80 A C -3.144 174.463 177.584 0.038 0.000 1.199 80 A CA -1.183 50.865 52.037 0.018 0.000 0.845 80 A CB 0.636 19.648 19.000 0.019 0.000 1.381 80 A HN 0.298 nan 8.150 nan 0.000 0.537 81 P HA 0.161 nan 4.420 nan 0.000 0.270 81 P C 0.507 177.855 177.300 0.079 0.000 1.242 81 P CA 0.595 63.748 63.100 0.089 0.000 0.768 81 P CB 0.858 32.630 31.700 0.122 0.000 0.820 82 T N 0.093 114.693 114.554 0.078 0.000 3.209 82 T HA 0.155 4.504 4.350 -0.000 0.000 0.295 82 T C 0.422 175.166 174.700 0.073 0.000 0.977 82 T CA -0.393 61.747 62.100 0.067 0.000 0.922 82 T CB -0.346 68.553 68.868 0.052 0.000 1.152 82 T HN 0.131 nan 8.240 nan 0.000 0.527 83 L N 4.031 125.307 121.223 0.088 0.000 2.483 83 L HA 0.583 4.923 4.340 -0.000 0.000 0.276 83 L C 0.171 177.093 176.870 0.087 0.000 1.213 83 L CA 1.048 55.943 54.840 0.092 0.000 0.843 83 L CB 0.673 42.790 42.059 0.097 0.000 1.107 83 L HN 0.570 nan 8.230 nan 0.000 0.487 84 T N 1.416 116.025 114.554 0.091 0.000 2.841 84 T HA 0.310 4.660 4.350 -0.000 0.000 0.296 84 T C 0.502 175.262 174.700 0.100 0.000 1.166 84 T CA -0.394 61.753 62.100 0.078 0.000 1.007 84 T CB 0.715 69.621 68.868 0.065 0.000 1.253 84 T HN 0.593 nan 8.240 nan 0.000 0.511 85 L N 1.561 122.830 121.223 0.075 0.000 2.083 85 L HA 0.179 4.519 4.340 -0.000 0.000 0.209 85 L C 2.730 179.682 176.870 0.137 0.000 1.083 85 L CA 2.571 57.467 54.840 0.093 0.000 0.752 85 L CB -1.261 40.824 42.059 0.044 0.000 0.899 85 L HN 0.945 nan 8.230 nan 0.000 0.433 86 A N -0.404 122.469 122.820 0.089 0.000 1.883 86 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 86 A C 2.333 179.958 177.584 0.068 0.000 1.186 86 A CA 2.103 54.181 52.037 0.068 0.000 0.624 86 A CB -0.518 18.509 19.000 0.045 0.000 0.822 86 A HN 0.521 nan 8.150 nan 0.000 0.444 87 K N -1.634 118.813 120.400 0.078 0.000 2.097 87 K HA -0.091 4.228 4.320 -0.000 0.000 0.205 87 K C 1.801 178.436 176.600 0.059 0.000 1.050 87 K CA 1.453 57.775 56.287 0.058 0.000 0.938 87 K CB -0.345 32.195 32.500 0.065 0.000 0.718 87 K HN 0.513 nan 8.250 nan 0.000 0.442 88 F N 2.647 122.585 119.950 -0.020 0.000 2.126 88 F HA -0.192 4.335 4.527 -0.001 0.000 0.299 88 F C 1.407 177.173 175.800 -0.056 0.000 1.096 88 F CA 1.619 59.596 58.000 -0.039 0.000 1.255 88 F CB -0.270 38.708 39.000 -0.037 0.000 0.997 88 F HN 0.043 nan 8.300 nan 0.000 0.479 89 N N -0.487 118.232 118.700 0.030 0.000 2.453 89 N HA -0.143 4.596 4.740 -0.000 0.000 0.183 89 N C 1.387 176.812 175.510 -0.143 0.000 1.041 89 N CA 0.699 53.710 53.050 -0.066 0.000 0.900 89 N CB -0.095 38.420 38.487 0.047 0.000 0.961 89 N HN 0.515 nan 8.380 nan 0.000 0.443 90 Q N 0.092 119.817 119.800 -0.125 0.000 2.398 90 Q HA 0.107 4.447 4.340 -0.000 0.000 0.204 90 Q C -0.045 175.858 176.000 -0.162 0.000 0.932 90 Q CA 0.130 55.867 55.803 -0.111 0.000 0.916 90 Q CB 0.680 29.382 28.738 -0.060 0.000 1.024 90 Q HN 0.095 nan 8.270 nan 0.000 0.504 91 V N 2.254 122.016 119.914 -0.254 0.000 2.572 91 V HA 0.082 4.202 4.120 -0.000 0.000 0.291 91 V C 0.393 176.303 176.094 -0.306 0.000 1.039 91 V CA 0.240 62.370 62.300 -0.284 0.000 1.055 91 V CB 0.899 32.482 31.823 -0.400 0.000 0.969 91 V HN 0.290 nan 8.190 nan 0.000 0.482 92 T N 1.699 116.110 114.554 -0.239 0.000 2.893 92 T HA 0.627 4.977 4.350 -0.000 0.000 0.291 92 T C -0.563 173.994 174.700 -0.238 0.000 1.028 92 T CA -0.809 61.155 62.100 -0.226 0.000 0.995 92 T CB 1.563 70.339 68.868 -0.154 0.000 1.051 92 T HN 0.248 nan 8.240 nan 0.000 0.470 93 V N 2.433 122.196 119.914 -0.251 0.000 2.694 93 V HA 0.424 4.544 4.120 -0.000 0.000 0.306 93 V C 1.740 177.730 176.094 -0.172 0.000 1.054 93 V CA 1.733 63.880 62.300 -0.255 0.000 1.161 93 V CB 0.177 31.860 31.823 -0.234 0.000 0.916 93 V HN 1.524 nan 8.190 nan 0.000 0.490 94 G N 3.892 112.599 108.800 -0.156 0.000 2.213 94 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.226 94 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.226 94 G C 0.155 175.021 174.900 -0.056 0.000 0.992 94 G CA 0.022 45.070 45.100 -0.087 0.000 0.632 94 G HN 0.524 nan 8.290 nan 0.000 0.511 95 M N 2.402 121.958 119.600 -0.074 0.000 2.243 95 M HA 0.404 4.884 4.480 -0.000 0.000 0.341 95 M C 1.511 177.853 176.300 0.070 0.000 1.130 95 M CA 0.636 55.925 55.300 -0.019 0.000 1.162 95 M CB 0.721 33.298 32.600 -0.038 0.000 1.497 95 M HN 0.450 nan 8.290 nan 0.000 0.456 96 T N -1.085 113.520 114.554 0.084 0.000 2.816 96 T HA 0.224 4.574 4.350 -0.000 0.000 0.282 96 T C 1.013 175.823 174.700 0.184 0.000 0.993 96 T CA -0.684 61.490 62.100 0.123 0.000 0.994 96 T CB 1.031 69.930 68.868 0.052 0.000 1.025 96 T HN 0.800 nan 8.240 nan 0.000 0.529 97 R N 0.320 120.870 120.500 0.084 0.000 2.105 97 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 97 R C 2.443 178.749 176.300 0.009 0.000 1.135 97 R CA 1.520 57.576 56.100 -0.074 0.000 0.967 97 R CB -1.024 29.047 30.300 -0.381 0.000 0.861 97 R HN 0.832 nan 8.270 nan 0.000 0.442 98 A N 0.693 123.515 122.820 0.005 0.000 1.902 98 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 98 A C 2.042 179.644 177.584 0.029 0.000 1.181 98 A CA 1.337 53.381 52.037 0.011 0.000 0.623 98 A CB -0.382 18.620 19.000 0.004 0.000 0.818 98 A HN 0.494 nan 8.150 nan 0.000 0.443 99 Q N -0.555 119.267 119.800 0.038 0.000 2.079 99 Q HA -0.094 4.245 4.340 -0.000 0.000 0.200 99 Q C 2.146 178.167 176.000 0.036 0.000 0.974 99 Q CA 1.513 57.333 55.803 0.028 0.000 0.840 99 Q CB -0.330 28.419 28.738 0.018 0.000 0.898 99 Q HN 0.484 nan 8.270 nan 0.000 0.430 100 V N 1.259 121.220 119.914 0.079 0.000 2.287 100 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 100 V C 2.173 178.313 176.094 0.077 0.000 1.053 100 V CA 1.640 63.994 62.300 0.090 0.000 1.027 100 V CB -0.499 31.468 31.823 0.240 0.000 0.646 100 V HN 0.364 nan 8.190 nan 0.000 0.447 101 L N -0.015 121.255 121.223 0.078 0.000 2.141 101 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 101 L C 2.632 179.527 176.870 0.041 0.000 1.094 101 L CA 1.331 56.207 54.840 0.060 0.000 0.763 101 L CB -0.735 41.351 42.059 0.045 0.000 0.908 101 L HN 0.368 nan 8.230 nan 0.000 0.437 102 A N -0.590 122.249 122.820 0.031 0.000 2.015 102 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 102 A C 2.301 179.897 177.584 0.019 0.000 1.163 102 A CA 1.987 54.037 52.037 0.022 0.000 0.646 102 A CB -0.543 18.466 19.000 0.015 0.000 0.806 102 A HN 0.375 nan 8.150 nan 0.000 0.448 103 T N -0.692 113.872 114.554 0.017 0.000 2.901 103 T HA -0.006 4.344 4.350 -0.000 0.000 0.252 103 T C 1.797 176.510 174.700 0.022 0.000 1.035 103 T CA 1.544 63.649 62.100 0.008 0.000 1.142 103 T CB -0.301 68.557 68.868 -0.016 0.000 0.869 103 T HN 0.594 nan 8.240 nan 0.000 0.442 104 V N -1.045 118.891 119.914 0.037 0.000 3.608 104 V HA 0.622 4.742 4.120 -0.000 0.000 0.269 104 V C 0.818 176.949 176.094 0.061 0.000 1.245 104 V CA 0.249 62.584 62.300 0.058 0.000 1.138 104 V CB -0.931 30.939 31.823 0.079 0.000 0.841 104 V HN 0.582 nan 8.190 nan 0.000 0.451 105 G N 0.440 109.271 108.800 0.051 0.000 3.233 105 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.686 105 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.686 105 G C -0.328 174.603 174.900 0.051 0.000 1.153 105 G CA 0.065 45.194 45.100 0.049 0.000 0.853 105 G HN 0.264 nan 8.290 nan 0.000 0.582 106 Q N 0.740 120.565 119.800 0.041 0.000 2.234 106 Q HA 0.048 4.387 4.340 -0.000 0.000 0.206 106 Q C 2.359 178.384 176.000 0.042 0.000 0.980 106 Q CA 2.924 58.750 55.803 0.038 0.000 0.869 106 Q CB -0.115 28.640 28.738 0.029 0.000 0.912 106 Q HN 1.319 nan 8.270 nan 0.000 0.436 107 G N -1.982 106.844 108.800 0.043 0.000 3.774 107 G HA2 0.166 4.126 3.960 -0.000 0.000 0.287 107 G HA3 0.166 4.126 3.960 -0.000 0.000 0.287 107 G C 0.478 175.412 174.900 0.056 0.000 1.030 107 G CA -0.004 45.120 45.100 0.040 0.000 0.824 107 G HN 0.157 nan 8.290 nan 0.000 0.518 108 S N -0.358 115.387 115.700 0.075 0.000 2.524 108 S HA 0.125 4.594 4.470 -0.000 0.000 0.216 108 S C 0.748 175.430 174.600 0.136 0.000 0.987 108 S CA -0.073 58.191 58.200 0.107 0.000 0.909 108 S CB 0.158 63.415 63.200 0.096 0.000 0.781 108 S HN 0.455 nan 8.310 nan 0.000 0.521 109 c N 1.728 120.396 118.600 0.113 0.000 2.667 109 c HA 0.841 5.411 4.570 -0.000 0.000 0.323 109 c C 0.526 174.694 174.090 0.130 0.000 1.214 109 c CA -1.037 55.368 56.329 0.126 0.000 1.721 109 c CB 1.435 44.019 42.510 0.125 0.000 2.275 109 c HN 0.477 nan 8.230 nan 0.000 0.491 110 T N -1.759 112.893 114.554 0.163 0.000 2.916 110 T HA 0.591 4.940 4.350 -0.000 0.000 0.292 110 T C -0.624 174.193 174.700 0.195 0.000 1.064 110 T CA -0.374 61.810 62.100 0.141 0.000 1.011 110 T CB 1.235 70.159 68.868 0.094 0.000 1.152 110 T HN 0.559 nan 8.240 nan 0.000 0.510 111 T N 2.334 117.014 114.554 0.209 0.000 2.749 111 T HA 0.153 4.503 4.350 -0.000 0.000 0.295 111 T C 0.003 174.901 174.700 0.330 0.000 0.936 111 T CA -0.529 61.744 62.100 0.288 0.000 1.060 111 T CB 0.518 69.575 68.868 0.315 0.000 0.904 111 T HN 0.673 nan 8.240 nan 0.000 0.500 112 W N 3.837 125.235 121.300 0.163 0.000 2.501 112 W HA 0.314 4.974 4.660 -0.000 0.000 0.309 112 W C 0.731 177.330 176.519 0.133 0.000 1.165 112 W CA 0.316 57.724 57.345 0.107 0.000 1.381 112 W CB -0.293 29.229 29.460 0.103 0.000 1.142 112 W HN 0.525 nan 8.180 nan 0.000 0.509 113 S N -0.109 115.820 115.700 0.382 0.000 2.540 113 S HA 0.451 4.920 4.470 -0.000 0.000 0.275 113 S C -1.555 173.204 174.600 0.264 0.000 1.123 113 S CA -0.598 57.743 58.200 0.235 0.000 0.907 113 S CB 1.600 64.785 63.200 -0.025 0.000 1.081 113 S HN 0.126 nan 8.310 nan 0.000 0.476 114 E N 2.990 123.374 120.200 0.306 0.000 2.274 114 E HA 0.453 4.803 4.350 -0.000 0.000 0.269 114 E C -2.095 174.674 176.600 0.282 0.000 0.891 114 E CA -0.627 55.924 56.400 0.253 0.000 0.784 114 E CB 1.377 31.304 29.700 0.377 0.000 1.225 114 E HN 0.707 nan 8.360 nan 0.000 0.412 115 Y N 4.066 124.280 120.300 -0.143 0.000 2.457 115 Y HA 0.460 5.010 4.550 -0.001 0.000 0.343 115 Y C -1.910 173.755 175.900 -0.392 0.000 0.994 115 Y CA -0.936 57.099 58.100 -0.108 0.000 1.031 115 Y CB 1.463 39.920 38.460 -0.004 0.000 1.246 115 Y HN 0.520 nan 8.280 nan 0.000 0.449 116 Y N 7.598 127.690 120.300 -0.346 0.000 2.721 116 Y HA 0.296 4.846 4.550 -0.000 0.000 0.328 116 Y C -1.820 173.700 175.900 -0.633 0.000 1.003 116 Y CA -2.310 55.550 58.100 -0.400 0.000 1.275 116 Y CB 0.946 39.341 38.460 -0.110 0.000 1.097 116 Y HN 0.520 nan 8.280 nan 0.000 0.514 117 P HA -0.142 nan 4.420 nan 0.000 0.225 117 P C 0.754 177.983 177.300 -0.118 0.000 1.148 117 P CA 1.250 64.004 63.100 -0.576 0.000 0.779 117 P CB 0.500 31.963 31.700 -0.396 0.000 0.780 118 A N -2.003 120.784 122.820 -0.055 0.000 2.564 118 A HA 0.177 4.496 4.320 -0.000 0.000 0.279 118 A C 0.180 177.787 177.584 0.038 0.000 1.232 118 A CA -0.691 51.353 52.037 0.011 0.000 0.950 118 A CB -1.009 17.982 19.000 -0.015 0.000 1.138 118 A HN 0.024 nan 8.150 nan 0.000 0.526 119 Y N 2.075 122.378 120.300 0.005 0.000 3.059 119 Y HA -0.002 4.548 4.550 -0.000 0.000 0.343 119 Y C -0.599 175.304 175.900 0.004 0.000 1.273 119 Y CA 0.166 58.265 58.100 -0.001 0.000 1.572 119 Y CB 0.760 39.250 38.460 0.049 0.000 1.228 119 Y HN 0.304 nan 8.280 nan 0.000 0.610 120 P HA -0.062 nan 4.420 nan 0.000 0.237 120 P C 0.118 177.031 177.300 -0.646 0.000 1.178 120 P CA 0.475 62.840 63.100 -1.224 0.000 0.766 120 P CB 0.149 31.366 31.700 -0.806 0.000 0.876 121 S N 0.730 116.240 115.700 -0.318 0.000 2.572 121 S HA 0.151 4.621 4.470 -0.000 0.000 0.279 121 S C 1.337 175.869 174.600 -0.113 0.000 1.341 121 S CA 0.173 58.265 58.200 -0.179 0.000 1.043 121 S CB 0.301 63.445 63.200 -0.094 0.000 0.887 121 S HN 0.267 nan 8.310 nan 0.000 0.516 122 T N 1.724 116.242 114.554 -0.059 0.000 3.107 122 T HA 0.427 4.777 4.350 -0.000 0.000 0.249 122 T C 0.572 175.327 174.700 0.091 0.000 1.096 122 T CA 0.132 62.292 62.100 0.101 0.000 1.012 122 T CB -0.209 68.695 68.868 0.061 0.000 0.977 122 T HN 0.771 nan 8.240 nan 0.000 0.527 123 A N 0.739 123.570 122.820 0.019 0.000 2.488 123 A HA 0.565 4.884 4.320 -0.000 0.000 0.249 123 A C 1.647 179.220 177.584 -0.018 0.000 1.083 123 A CA 0.172 52.209 52.037 -0.000 0.000 0.768 123 A CB -0.926 18.067 19.000 -0.012 0.000 1.017 123 A HN 1.386 nan 8.150 nan 0.000 0.496 124 G N 0.954 109.737 108.800 -0.029 0.000 2.157 124 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.248 124 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.248 124 G C 0.521 175.352 174.900 -0.115 0.000 0.979 124 G CA 0.193 45.262 45.100 -0.053 0.000 0.650 124 G HN 2.093 nan 8.290 nan 0.000 0.529 125 V N 2.490 122.312 119.914 -0.154 0.000 2.644 125 V HA 0.474 4.593 4.120 -0.000 0.000 0.305 125 V C 0.990 176.969 176.094 -0.191 0.000 1.053 125 V CA 1.462 63.553 62.300 -0.347 0.000 1.186 125 V CB 0.690 32.244 31.823 -0.448 0.000 0.895 125 V HN 1.182 nan 8.190 nan 0.000 0.490 126 T N 5.854 120.309 114.554 -0.165 0.000 2.823 126 T HA 0.680 5.030 4.350 -0.000 0.000 0.279 126 T C -0.818 173.917 174.700 0.059 0.000 0.998 126 T CA -0.800 61.320 62.100 0.033 0.000 0.994 126 T CB 1.577 70.519 68.868 0.123 0.000 0.960 126 T HN 0.903 nan 8.240 nan 0.000 0.448 127 L N 1.813 123.145 121.223 0.182 0.000 2.438 127 L HA 0.739 5.079 4.340 -0.000 0.000 0.270 127 L C -0.868 176.250 176.870 0.414 0.000 0.972 127 L CA -0.253 54.720 54.840 0.221 0.000 0.831 127 L CB 2.449 44.571 42.059 0.105 0.000 1.273 127 L HN 0.810 nan 8.230 nan 0.000 0.405 128 S N 5.165 121.104 115.700 0.400 0.000 2.454 128 S HA 0.759 5.229 4.470 -0.000 0.000 0.306 128 S C -0.751 174.204 174.600 0.591 0.000 1.100 128 S CA -0.503 58.038 58.200 0.569 0.000 1.087 128 S CB 1.048 64.517 63.200 0.449 0.000 1.019 128 S HN 0.556 nan 8.310 nan 0.000 0.480 129 L N 2.817 124.434 121.223 0.657 0.000 2.334 129 L HA 0.595 4.934 4.340 -0.000 0.000 0.276 129 L C 0.006 177.187 176.870 0.517 0.000 1.014 129 L CA -0.701 54.443 54.840 0.506 0.000 0.815 129 L CB 1.989 44.298 42.059 0.417 0.000 1.268 129 L HN 0.642 nan 8.230 nan 0.000 0.428 130 S N 0.622 116.510 115.700 0.313 0.000 2.437 130 S HA 0.657 5.127 4.470 -0.000 0.000 0.305 130 S C -0.593 173.831 174.600 -0.293 0.000 1.109 130 S CA -0.769 57.443 58.200 0.020 0.000 1.099 130 S CB 1.150 64.291 63.200 -0.099 0.000 1.004 130 S HN 0.551 nan 8.310 nan 0.000 0.475 131 c N 2.895 121.186 118.600 -0.514 0.000 2.614 131 c HA 0.846 5.416 4.570 -0.000 0.000 0.320 131 c C -0.686 172.866 174.090 -0.896 0.000 1.200 131 c CA -0.807 55.245 56.329 -0.461 0.000 1.700 131 c CB 0.220 42.694 42.510 -0.061 0.000 2.275 131 c HN 0.899 nan 8.230 nan 0.000 0.492 132 F N 0.748 120.704 119.950 0.009 0.000 2.588 132 F HA 0.474 5.001 4.527 -0.000 0.000 0.314 132 F C 0.199 176.016 175.800 0.027 0.000 1.069 132 F CA -0.718 57.276 58.000 -0.009 0.000 0.931 132 F CB 1.142 40.119 39.000 -0.038 0.000 1.260 132 F HN 0.645 nan 8.300 nan 0.000 0.465 133 D N -0.076 120.457 120.400 0.222 0.000 2.478 133 D HA 0.126 4.766 4.640 -0.000 0.000 0.269 133 D C 1.180 177.569 176.300 0.149 0.000 1.232 133 D CA -0.528 53.562 54.000 0.150 0.000 1.059 133 D CB 0.286 41.153 40.800 0.111 0.000 1.104 133 D HN 0.342 nan 8.370 nan 0.000 0.566 134 V N -0.021 119.955 119.914 0.104 0.000 2.370 134 V HA -0.240 3.879 4.120 -0.000 0.000 0.252 134 V C 0.915 177.059 176.094 0.083 0.000 1.068 134 V CA 2.929 65.279 62.300 0.084 0.000 1.061 134 V CB -0.699 31.161 31.823 0.062 0.000 0.656 134 V HN 0.792 nan 8.190 nan 0.000 0.455 135 D N -2.176 118.279 120.400 0.091 0.000 2.513 135 D HA 0.193 4.833 4.640 -0.000 0.000 0.222 135 D C 1.601 177.964 176.300 0.105 0.000 1.210 135 D CA 0.654 54.703 54.000 0.082 0.000 0.825 135 D CB -0.067 40.771 40.800 0.064 0.000 1.037 135 D HN 0.353 nan 8.370 nan 0.000 0.506 136 G N -0.189 108.704 108.800 0.156 0.000 2.448 136 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 136 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 136 G C 0.240 175.253 174.900 0.188 0.000 1.135 136 G CA 0.102 45.332 45.100 0.218 0.000 0.784 136 G HN 0.344 nan 8.290 nan 0.000 0.543 137 Y N 1.449 121.651 120.300 -0.163 0.000 2.359 137 Y HA 0.504 5.053 4.550 -0.001 0.000 0.330 137 Y C -0.101 175.693 175.900 -0.176 0.000 1.143 137 Y CA -0.938 56.816 58.100 -0.578 0.000 1.318 137 Y CB 1.265 39.142 38.460 -0.972 0.000 1.234 137 Y HN -0.028 nan 8.280 nan 0.000 0.522 138 S N 3.152 118.347 115.700 -0.842 0.000 2.619 138 S HA 0.302 4.772 4.470 -0.000 0.000 0.280 138 S C 0.033 174.134 174.600 -0.831 0.000 1.150 138 S CA -0.155 57.691 58.200 -0.591 0.000 0.978 138 S CB 0.650 63.721 63.200 -0.214 0.000 1.041 138 S HN 0.830 nan 8.310 nan 0.000 0.485 139 S N 2.409 117.736 115.700 -0.622 0.000 2.575 139 S HA 0.069 4.539 4.470 -0.000 0.000 0.215 139 S C 1.192 175.778 174.600 -0.025 0.000 0.966 139 S CA 0.739 58.765 58.200 -0.291 0.000 0.911 139 S CB -0.227 62.969 63.200 -0.006 0.000 0.780 139 S HN 0.918 nan 8.310 nan 0.000 0.514 140 T N -3.733 110.740 114.554 -0.134 0.000 2.986 140 T HA 0.534 4.884 4.350 -0.000 0.000 0.264 140 T C 0.935 175.527 174.700 -0.180 0.000 0.964 140 T CA 0.294 62.346 62.100 -0.080 0.000 0.895 140 T CB 0.400 69.237 68.868 -0.052 0.000 1.163 140 T HN 0.403 nan 8.240 nan 0.000 0.517 141 G N 0.683 109.345 108.800 -0.229 0.000 3.286 141 G HA2 0.646 4.606 3.960 -0.000 0.000 0.166 141 G HA3 0.646 4.606 3.960 -0.000 0.000 0.166 141 G C -1.402 173.229 174.900 -0.449 0.000 1.155 141 G CA -0.956 44.015 45.100 -0.216 0.000 0.871 141 G HN 0.209 nan 8.290 nan 0.000 0.637 142 F N -0.290 119.550 119.950 -0.183 0.000 2.492 142 F HA 0.576 5.103 4.527 -0.000 0.000 0.327 142 F C -0.374 175.360 175.800 -0.110 0.000 1.079 142 F CA -0.847 57.010 58.000 -0.238 0.000 0.967 142 F CB 1.476 40.377 39.000 -0.165 0.000 1.169 142 F HN 0.174 nan 8.300 nan 0.000 0.472 143 Y N 1.173 121.508 120.300 0.059 0.000 2.511 143 Y HA 0.269 4.818 4.550 -0.001 0.000 0.347 143 Y C 0.661 176.630 175.900 0.114 0.000 1.257 143 Y CA -0.683 57.462 58.100 0.074 0.000 1.469 143 Y CB 0.328 38.875 38.460 0.144 0.000 1.353 143 Y HN 0.378 nan 8.280 nan 0.000 0.617 144 R N 0.814 121.498 120.500 0.306 0.000 2.674 144 R HA 0.483 4.823 4.340 -0.000 0.000 0.270 144 R C -0.537 175.881 176.300 0.196 0.000 1.492 144 R CA -0.218 56.004 56.100 0.203 0.000 1.624 144 R CB 0.598 30.982 30.300 0.139 0.000 1.307 144 R HN 0.892 nan 8.270 nan 0.000 0.683 145 G N 0.975 109.912 108.800 0.229 0.000 2.673 145 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.566 145 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.566 145 G C -0.578 174.431 174.900 0.181 0.000 1.170 145 G CA -0.314 44.893 45.100 0.177 0.000 1.242 145 G HN 0.396 nan 8.290 nan 0.000 0.568 146 S N -0.151 115.648 115.700 0.165 0.000 2.638 146 S HA 1.072 5.541 4.470 -0.000 0.000 0.274 146 S C -0.182 174.491 174.600 0.122 0.000 1.157 146 S CA 0.010 58.212 58.200 0.004 0.000 0.826 146 S CB 2.385 65.526 63.200 -0.097 0.000 1.139 146 S HN 2.398 nan 8.310 nan 0.000 0.474 147 A N 0.589 123.427 122.820 0.030 0.000 2.572 147 A HA 0.755 5.075 4.320 -0.000 0.000 0.295 147 A C -1.439 176.394 177.584 0.415 0.000 1.072 147 A CA -0.655 51.511 52.037 0.216 0.000 0.691 147 A CB 1.233 20.312 19.000 0.132 0.000 1.291 147 A HN 1.080 nan 8.150 nan 0.000 0.404 148 H N 2.271 121.644 119.070 0.505 0.000 2.539 148 H HA 0.613 5.169 4.556 -0.000 0.000 0.332 148 H C -1.682 173.969 175.328 0.538 0.000 1.031 148 H CA -0.848 55.587 56.048 0.644 0.000 1.206 148 H CB 0.709 31.028 29.762 0.928 0.000 1.446 148 H HN 0.409 nan 8.280 nan 0.000 0.496 149 L N 6.305 127.798 121.223 0.450 0.000 2.356 149 L HA 0.287 4.626 4.340 -0.000 0.000 0.277 149 L C -0.935 176.011 176.870 0.126 0.000 0.996 149 L CA -0.657 54.193 54.840 0.017 0.000 0.822 149 L CB 0.770 42.847 42.059 0.030 0.000 1.256 149 L HN 0.707 nan 8.230 nan 0.000 0.413 150 W N 3.113 124.203 121.300 -0.350 0.000 2.761 150 W HA 0.831 5.491 4.660 -0.001 0.000 0.340 150 W C -1.685 174.655 176.519 -0.299 0.000 1.072 150 W CA -0.932 56.328 57.345 -0.141 0.000 1.215 150 W CB 0.905 30.269 29.460 -0.161 0.000 1.420 150 W HN 0.135 nan 8.180 nan 0.000 0.519 151 F N 0.944 120.999 119.950 0.175 0.000 2.603 151 F HA 0.744 5.271 4.527 -0.000 0.000 0.317 151 F C -0.042 175.809 175.800 0.086 0.000 1.066 151 F CA -1.311 56.728 58.000 0.065 0.000 0.941 151 F CB 2.551 41.572 39.000 0.035 0.000 1.291 151 F HN 0.257 nan 8.300 nan 0.000 0.472 152 T N 0.898 115.600 114.554 0.246 0.000 2.881 152 T HA 0.297 4.646 4.350 -0.000 0.000 0.290 152 T C -1.028 173.734 174.700 0.103 0.000 1.000 152 T CA -0.715 61.468 62.100 0.138 0.000 0.978 152 T CB 1.268 70.197 68.868 0.102 0.000 0.997 152 T HN 0.628 nan 8.240 nan 0.000 0.443 153 D N 2.100 122.530 120.400 0.050 0.000 2.751 153 D HA -0.199 4.440 4.640 -0.000 0.000 0.233 153 D C 1.248 177.576 176.300 0.046 0.000 1.149 153 D CA 1.920 55.938 54.000 0.029 0.000 0.682 153 D CB -1.157 39.657 40.800 0.024 0.000 1.068 153 D HN 1.288 nan 8.370 nan 0.000 0.429 154 G N -2.014 106.821 108.800 0.059 0.000 2.148 154 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 154 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 154 G C 0.306 175.319 174.900 0.188 0.000 0.981 154 G CA 0.413 45.535 45.100 0.037 0.000 0.670 154 G HN 0.601 nan 8.290 nan 0.000 0.528 155 V N 0.887 120.958 119.914 0.263 0.000 2.495 155 V HA 0.643 4.763 4.120 -0.000 0.000 0.298 155 V C 0.542 176.741 176.094 0.174 0.000 1.031 155 V CA -1.001 61.434 62.300 0.225 0.000 0.871 155 V CB 1.802 33.673 31.823 0.081 0.000 0.988 155 V HN 0.427 nan 8.190 nan 0.000 0.432 156 L N 4.631 125.821 121.223 -0.054 0.000 2.513 156 L HA 0.169 4.508 4.340 -0.000 0.000 0.272 156 L C 1.166 177.767 176.870 -0.448 0.000 1.187 156 L CA 1.052 55.511 54.840 -0.636 0.000 0.895 156 L CB 0.600 42.242 42.059 -0.694 0.000 1.147 156 L HN 0.695 nan 8.230 nan 0.000 0.483 157 Q N 4.045 123.514 119.800 -0.552 0.000 2.378 157 Q HA 0.425 4.765 4.340 -0.000 0.000 0.229 157 Q C 0.491 176.097 176.000 -0.656 0.000 0.882 157 Q CA 0.671 56.239 55.803 -0.393 0.000 0.936 157 Q CB 1.208 29.889 28.738 -0.096 0.000 1.092 157 Q HN 0.848 nan 8.270 nan 0.000 0.535 158 G N 0.881 108.865 108.800 -1.361 0.000 2.506 158 G HA2 0.531 4.491 3.960 -0.000 0.000 0.292 158 G HA3 0.531 4.491 3.960 -0.000 0.000 0.292 158 G C -1.736 171.996 174.900 -1.947 0.000 1.425 158 G CA -0.755 43.406 45.100 -1.564 0.000 0.788 158 G HN 0.023 nan 8.290 nan 0.000 0.490 159 K N -0.958 118.686 120.400 -1.260 0.000 2.568 159 K HA 0.826 5.145 4.320 -0.000 0.000 0.273 159 K C -1.161 175.413 176.600 -0.043 0.000 0.951 159 K CA -1.169 54.740 56.287 -0.630 0.000 0.854 159 K CB 2.834 35.058 32.500 -0.461 0.000 1.424 159 K HN 0.740 nan 8.250 nan 0.000 0.427 160 R N 1.135 121.774 120.500 0.231 0.000 2.643 160 R HA 0.201 4.541 4.340 -0.000 0.000 0.269 160 R C -1.812 174.225 176.300 -0.438 0.000 1.037 160 R CA -0.410 55.677 56.100 -0.021 0.000 0.894 160 R CB 2.207 32.484 30.300 -0.039 0.000 1.238 160 R HN 0.917 nan 8.270 nan 0.000 0.459 161 Q N 2.166 121.418 119.800 -0.913 0.000 2.495 161 Q HA 0.569 4.909 4.340 -0.000 0.000 0.287 161 Q C -1.645 173.849 176.000 -0.844 0.000 1.078 161 Q CA -0.697 54.549 55.803 -0.929 0.000 0.793 161 Q CB 1.853 29.773 28.738 -1.363 0.000 1.459 161 Q HN 0.478 nan 8.270 nan 0.000 0.422 162 W N 1.333 122.561 121.300 -0.119 0.000 2.900 162 W HA 0.298 4.958 4.660 -0.000 0.000 0.336 162 W C -0.741 175.764 176.519 -0.023 0.000 1.064 162 W CA -0.520 56.810 57.345 -0.026 0.000 1.237 162 W CB 1.705 31.203 29.460 0.064 0.000 1.391 162 W HN 0.920 nan 8.180 nan 0.000 0.468 163 D N 1.403 121.899 120.400 0.161 0.000 2.911 163 D HA -0.202 4.438 4.640 -0.000 0.000 0.227 163 D C -0.012 176.326 176.300 0.064 0.000 1.164 163 D CA 1.045 55.111 54.000 0.110 0.000 0.782 163 D CB -1.398 39.493 40.800 0.152 0.000 1.094 163 D HN 0.263 nan 8.370 nan 0.000 0.425 164 L N 0.154 121.377 121.223 -0.001 0.000 2.436 164 L HA 0.402 4.742 4.340 -0.000 0.000 0.265 164 L C 1.243 178.114 176.870 0.003 0.000 1.168 164 L CA -0.445 54.388 54.840 -0.012 0.000 0.815 164 L CB 1.257 43.260 42.059 -0.094 0.000 1.109 164 L HN -0.051 nan 8.230 nan 0.000 0.462 165 V N 0.000 119.928 119.914 0.024 0.000 2.409 165 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 165 V CA 0.000 62.316 62.300 0.027 0.000 1.235 165 V CB 0.000 31.842 31.823 0.032 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556