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 2exw_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.261 176.300 -0.065 0.000 2.045 1 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 1 D CB 0.000 40.748 40.800 -0.086 0.000 0.688 2 I N 1.086 121.621 120.570 -0.059 0.000 3.384 2 I HA -0.184 3.985 4.170 -0.001 0.000 0.361 2 I C -0.006 176.071 176.117 -0.066 0.000 1.146 2 I CA 1.064 62.330 61.300 -0.057 0.000 1.572 2 I CB 0.041 38.001 38.000 -0.067 0.000 1.239 2 I HN 0.367 nan 8.210 nan 0.000 0.473 3 V N 8.738 128.625 119.914 -0.044 0.000 2.380 3 V HA 0.319 4.439 4.120 -0.001 0.000 0.286 3 V C 0.173 176.253 176.094 -0.023 0.000 1.015 3 V CA -0.572 61.706 62.300 -0.038 0.000 0.834 3 V CB 1.704 33.511 31.823 -0.028 0.000 1.009 3 V HN 0.407 nan 8.190 nan 0.000 0.428 4 L N 4.342 125.547 121.223 -0.030 0.000 2.326 4 L HA 0.596 4.935 4.340 -0.001 0.000 0.278 4 L C 0.375 177.253 176.870 0.014 0.000 1.092 4 L CA 0.276 55.108 54.840 -0.013 0.000 0.810 4 L CB 1.557 43.590 42.059 -0.044 0.000 1.153 4 L HN 0.508 nan 8.230 nan 0.000 0.439 5 T N 2.525 117.103 114.554 0.040 0.000 3.031 5 T HA 0.293 4.642 4.350 -0.001 0.000 0.305 5 T C -0.800 173.956 174.700 0.094 0.000 0.985 5 T CA -0.697 61.437 62.100 0.057 0.000 1.008 5 T CB 1.119 70.013 68.868 0.042 0.000 1.005 5 T HN 0.511 nan 8.240 nan 0.000 0.444 6 Q N 1.990 121.868 119.800 0.129 0.000 2.259 6 Q HA 0.561 4.900 4.340 -0.001 0.000 0.246 6 Q C 0.922 177.017 176.000 0.158 0.000 0.920 6 Q CA -0.695 55.218 55.803 0.183 0.000 0.895 6 Q CB 1.401 30.301 28.738 0.269 0.000 1.220 6 Q HN 0.540 nan 8.270 nan 0.000 0.439 7 S N 1.705 117.506 115.700 0.169 0.000 2.585 7 S HA -0.003 4.466 4.470 -0.001 0.000 0.233 7 S C -1.846 172.823 174.600 0.116 0.000 1.478 7 S CA -0.452 57.827 58.200 0.132 0.000 1.761 7 S CB -0.699 62.581 63.200 0.134 0.000 0.471 7 S HN 0.561 nan 8.310 nan 0.000 0.368 8 P HA -0.011 nan 4.420 nan 0.000 0.260 8 P C -0.608 176.746 177.300 0.090 0.000 1.147 8 P CA 0.788 63.937 63.100 0.082 0.000 0.758 8 P CB 0.132 31.878 31.700 0.076 0.000 0.744 9 A N 4.139 127.001 122.820 0.070 0.000 2.123 9 A HA 0.157 4.477 4.320 -0.001 0.000 0.214 9 A C 0.798 178.413 177.584 0.051 0.000 1.152 9 A CA 1.000 53.078 52.037 0.069 0.000 0.728 9 A CB -0.252 18.779 19.000 0.053 0.000 0.814 9 A HN 0.559 nan 8.150 nan 0.000 0.464 10 I N 0.050 120.644 120.570 0.041 0.000 2.715 10 I HA 0.290 4.459 4.170 -0.001 0.000 0.288 10 I C -0.880 175.256 176.117 0.030 0.000 1.371 10 I CA -0.325 60.989 61.300 0.025 0.000 1.056 10 I CB 2.010 40.020 38.000 0.016 0.000 1.339 10 I HN 0.416 nan 8.210 nan 0.000 0.425 11 M N 3.150 122.767 119.600 0.029 0.000 2.619 11 M HA 0.741 5.221 4.480 -0.001 0.000 0.297 11 M C -1.484 174.834 176.300 0.031 0.000 1.229 11 M CA -0.509 54.811 55.300 0.034 0.000 0.860 11 M CB 2.503 35.128 32.600 0.042 0.000 1.741 11 M HN 0.313 nan 8.290 nan 0.000 0.462 12 S N 1.459 117.181 115.700 0.036 0.000 2.596 12 S HA 0.878 5.347 4.470 -0.001 0.000 0.318 12 S C -1.072 173.550 174.600 0.036 0.000 1.097 12 S CA -0.662 57.564 58.200 0.043 0.000 1.080 12 S CB 1.554 64.792 63.200 0.063 0.000 0.991 12 S HN 0.844 nan 8.310 nan 0.000 0.471 13 A N 2.351 125.185 122.820 0.024 0.000 2.435 13 A HA 0.906 5.226 4.320 -0.001 0.000 0.304 13 A C -0.391 177.193 177.584 0.002 0.000 1.064 13 A CA -0.790 51.255 52.037 0.013 0.000 0.727 13 A CB 1.222 20.224 19.000 0.003 0.000 1.284 13 A HN 0.935 nan 8.150 nan 0.000 0.415 14 A N 2.570 125.391 122.820 0.002 0.000 2.366 14 A HA 0.672 4.992 4.320 -0.001 0.000 0.272 14 A C -2.465 175.104 177.584 -0.026 0.000 1.135 14 A CA -1.347 50.684 52.037 -0.011 0.000 0.804 14 A CB -0.490 18.511 19.000 0.002 0.000 1.064 14 A HN 0.543 nan 8.150 nan 0.000 0.499 15 P HA 0.175 nan 4.420 nan 0.000 0.269 15 P C 1.147 178.424 177.300 -0.039 0.000 1.205 15 P CA 2.030 65.102 63.100 -0.047 0.000 0.780 15 P CB 0.475 32.142 31.700 -0.055 0.000 0.858 16 G N 0.000 108.774 108.800 -0.044 0.000 2.179 16 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.260 16 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.260 16 G C 0.238 175.118 174.900 -0.034 0.000 0.977 16 G CA 0.058 45.136 45.100 -0.037 0.000 0.641 16 G HN 0.566 nan 8.290 nan 0.000 0.533 17 D N 0.173 120.552 120.400 -0.035 0.000 2.348 17 D HA 0.514 5.153 4.640 -0.001 0.000 0.249 17 D C 0.361 176.638 176.300 -0.039 0.000 1.110 17 D CA -0.214 53.770 54.000 -0.028 0.000 0.967 17 D CB 0.861 41.648 40.800 -0.022 0.000 1.139 17 D HN 0.237 nan 8.370 nan 0.000 0.466 18 K N 0.799 121.181 120.400 -0.031 0.000 2.185 18 K HA 0.498 4.818 4.320 -0.001 0.000 0.269 18 K C -1.382 175.199 176.600 -0.031 0.000 0.987 18 K CA -0.682 55.582 56.287 -0.038 0.000 0.865 18 K CB 1.331 33.816 32.500 -0.026 0.000 1.090 18 K HN 0.109 nan 8.250 nan 0.000 0.450 19 V N 3.445 123.332 119.914 -0.044 0.000 2.656 19 V HA 0.499 4.619 4.120 -0.001 0.000 0.307 19 V C -1.399 174.680 176.094 -0.025 0.000 1.051 19 V CA -0.275 62.010 62.300 -0.026 0.000 0.893 19 V CB 2.368 34.177 31.823 -0.025 0.000 0.999 19 V HN 0.905 nan 8.190 nan 0.000 0.426 20 T N 7.280 121.837 114.554 0.004 0.000 3.038 20 T HA 0.386 4.736 4.350 -0.001 0.000 0.344 20 T C -0.180 174.550 174.700 0.050 0.000 1.054 20 T CA -0.467 61.642 62.100 0.014 0.000 1.092 20 T CB 0.657 69.542 68.868 0.028 0.000 1.031 20 T HN 0.762 nan 8.240 nan 0.000 0.482 21 M N 1.076 120.706 119.600 0.050 0.000 2.163 21 M HA 0.611 5.090 4.480 -0.001 0.000 0.305 21 M C -0.473 175.950 176.300 0.205 0.000 1.166 21 M CA -0.015 55.359 55.300 0.123 0.000 1.132 21 M CB 0.071 32.765 32.600 0.155 0.000 1.413 21 M HN 0.212 nan 8.290 nan 0.000 0.478 22 T N 0.023 114.739 114.554 0.270 0.000 2.907 22 T HA 0.600 4.949 4.350 -0.001 0.000 0.290 22 T C -1.338 173.593 174.700 0.384 0.000 1.066 22 T CA -0.587 61.702 62.100 0.316 0.000 1.012 22 T CB 1.793 70.778 68.868 0.196 0.000 1.184 22 T HN 0.877 nan 8.240 nan 0.000 0.522 23 c N 2.111 120.903 118.600 0.321 0.000 2.928 23 c HA 0.657 5.227 4.570 -0.001 0.000 0.396 23 c C -0.899 173.288 174.090 0.162 0.000 1.052 23 c CA -0.439 56.019 56.329 0.216 0.000 1.251 23 c CB -0.584 41.992 42.510 0.109 0.000 1.684 23 c HN 0.836 nan 8.230 nan 0.000 0.501 24 S N 3.245 119.013 115.700 0.114 0.000 2.578 24 S HA 0.950 5.420 4.470 -0.001 0.000 0.301 24 S C -0.090 174.546 174.600 0.060 0.000 1.091 24 S CA -0.258 57.995 58.200 0.088 0.000 1.032 24 S CB 1.834 65.073 63.200 0.066 0.000 1.064 24 S HN 1.355 nan 8.310 nan 0.000 0.508 25 A N 1.058 123.911 122.820 0.055 0.000 2.380 25 A HA 0.694 5.014 4.320 -0.001 0.000 0.315 25 A C 1.090 178.685 177.584 0.018 0.000 1.101 25 A CA -0.417 51.637 52.037 0.028 0.000 0.771 25 A CB 0.858 19.875 19.000 0.028 0.000 1.287 25 A HN 0.861 nan 8.150 nan 0.000 0.436 26 S N 0.861 116.565 115.700 0.005 0.000 2.356 26 S HA -0.074 4.395 4.470 -0.001 0.000 0.223 26 S C 1.287 175.888 174.600 0.002 0.000 1.032 26 S CA 1.925 60.126 58.200 0.002 0.000 1.005 26 S CB -0.372 62.824 63.200 -0.005 0.000 0.867 26 S HN 0.646 nan 8.310 nan 0.000 0.449 27 S N 0.048 115.748 115.700 0.001 0.000 4.337 27 S HA 0.620 5.090 4.470 -0.001 0.000 0.207 27 S C -0.072 174.534 174.600 0.009 0.000 1.031 27 S CA -0.606 57.596 58.200 0.002 0.000 1.792 27 S CB 0.524 63.723 63.200 -0.001 0.000 0.767 27 S HN 0.365 nan 8.310 nan 0.000 0.736 28 S N 0.824 116.529 115.700 0.009 0.000 2.594 28 S HA 0.707 5.177 4.470 -0.001 0.000 0.296 28 S C -0.730 173.881 174.600 0.018 0.000 1.124 28 S CA -0.634 57.577 58.200 0.018 0.000 1.011 28 S CB 1.031 64.233 63.200 0.004 0.000 1.016 28 S HN 0.507 nan 8.310 nan 0.000 0.485 29 V N 1.405 121.352 119.914 0.055 0.000 3.182 29 V HA 1.055 5.175 4.120 -0.001 0.000 0.311 29 V C -0.657 175.450 176.094 0.022 0.000 1.221 29 V CA -0.975 61.329 62.300 0.006 0.000 1.060 29 V CB 1.527 33.321 31.823 -0.048 0.000 1.164 29 V HN 0.956 nan 8.190 nan 0.000 0.466 30 S N -1.951 113.667 115.700 -0.136 0.000 2.580 30 S HA 0.593 5.062 4.470 -0.001 0.000 0.281 30 S C -0.981 173.411 174.600 -0.347 0.000 1.129 30 S CA -0.491 57.554 58.200 -0.258 0.000 0.862 30 S CB 0.218 63.184 63.200 -0.389 0.000 1.090 30 S HN 1.551 nan 8.310 nan 0.000 0.451 31 Y N 0.306 120.519 120.300 -0.145 0.000 3.234 31 Y HA -0.194 4.356 4.550 -0.000 0.000 0.207 31 Y C 0.416 176.093 175.900 -0.371 0.000 1.316 31 Y CA -0.313 57.688 58.100 -0.164 0.000 1.309 31 Y CB -1.459 36.964 38.460 -0.061 0.000 1.408 31 Y HN 0.610 nan 8.280 nan 0.000 0.544 32 I N 1.013 121.312 120.570 -0.452 0.000 2.882 32 I HA 0.064 4.234 4.170 -0.001 0.000 0.286 32 I C 0.979 176.903 176.117 -0.321 0.000 1.139 32 I CA 0.238 61.173 61.300 -0.609 0.000 1.379 32 I CB 0.396 37.880 38.000 -0.860 0.000 1.410 32 I HN 0.242 nan 8.210 nan 0.000 0.594 33 H N 2.076 121.062 119.070 -0.139 0.000 2.771 33 H HA 0.490 5.046 4.556 -0.000 0.000 0.367 33 H C -1.310 174.023 175.328 0.008 0.000 1.172 33 H CA -0.749 55.319 56.048 0.033 0.000 1.186 33 H CB 1.322 31.174 29.762 0.149 0.000 1.790 33 H HN 0.495 nan 8.280 nan 0.000 0.556 34 W N 0.120 121.579 121.300 0.266 0.000 2.950 34 W HA 0.511 5.170 4.660 -0.001 0.000 0.340 34 W C -1.137 175.502 176.519 0.200 0.000 1.139 34 W CA -0.530 57.019 57.345 0.339 0.000 1.188 34 W CB 1.255 30.858 29.460 0.239 0.000 1.426 34 W HN 0.333 nan 8.180 nan 0.000 0.531 35 Y N 0.423 121.076 120.300 0.588 0.000 2.602 35 Y HA 0.461 5.011 4.550 -0.001 0.000 0.342 35 Y C -0.307 175.735 175.900 0.238 0.000 1.029 35 Y CA -1.578 56.760 58.100 0.396 0.000 1.080 35 Y CB 2.054 40.735 38.460 0.367 0.000 1.284 35 Y HN 0.249 nan 8.280 nan 0.000 0.485 36 Q N 1.820 121.748 119.800 0.213 0.000 2.327 36 Q HA 0.330 4.670 4.340 -0.001 0.000 0.270 36 Q C -1.599 174.319 176.000 -0.137 0.000 1.022 36 Q CA -0.700 55.051 55.803 -0.087 0.000 0.773 36 Q CB 1.718 30.044 28.738 -0.686 0.000 1.251 36 Q HN 0.754 nan 8.270 nan 0.000 0.457 37 Q N 3.495 123.138 119.800 -0.262 0.000 2.341 37 Q HA 0.359 4.698 4.340 -0.001 0.000 0.268 37 Q C -1.334 174.507 176.000 -0.265 0.000 1.013 37 Q CA -0.350 55.316 55.803 -0.229 0.000 0.798 37 Q CB 1.419 30.007 28.738 -0.250 0.000 1.253 37 Q HN 0.409 nan 8.270 nan 0.000 0.457 38 K N 0.955 121.240 120.400 -0.191 0.000 2.123 38 K HA 0.423 4.743 4.320 -0.001 0.000 0.248 38 K C -0.395 176.131 176.600 -0.123 0.000 0.969 38 K CA -0.555 55.628 56.287 -0.173 0.000 0.882 38 K CB 1.498 33.915 32.500 -0.139 0.000 1.080 38 K HN 0.515 nan 8.250 nan 0.000 0.441 39 S N 0.534 116.169 115.700 -0.108 0.000 2.558 39 S HA 0.107 4.576 4.470 -0.001 0.000 0.291 39 S C 1.085 175.652 174.600 -0.054 0.000 1.306 39 S CA 0.873 59.028 58.200 -0.074 0.000 1.056 39 S CB 0.407 63.569 63.200 -0.063 0.000 0.836 39 S HN 0.920 nan 8.310 nan 0.000 0.504 40 G N 2.108 110.885 108.800 -0.039 0.000 2.166 40 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.260 40 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.260 40 G C 0.142 175.027 174.900 -0.025 0.000 0.986 40 G CA 0.462 45.545 45.100 -0.028 0.000 0.683 40 G HN 1.172 nan 8.290 nan 0.000 0.527 41 T N -1.874 112.662 114.554 -0.030 0.000 2.912 41 T HA 0.731 5.080 4.350 -0.001 0.000 0.299 41 T C 0.177 174.869 174.700 -0.013 0.000 1.052 41 T CA 0.186 62.275 62.100 -0.020 0.000 0.996 41 T CB 1.879 70.734 68.868 -0.022 0.000 1.070 41 T HN 1.015 nan 8.240 nan 0.000 0.465 42 S N 2.748 118.451 115.700 0.005 0.000 2.576 42 S HA 0.421 4.890 4.470 -0.001 0.000 0.272 42 S C -2.266 172.357 174.600 0.038 0.000 1.352 42 S CA -0.967 57.244 58.200 0.017 0.000 1.021 42 S CB -0.688 62.528 63.200 0.026 0.000 0.887 42 S HN 0.753 nan 8.310 nan 0.000 0.542 43 P HA 0.377 nan 4.420 nan 0.000 0.271 43 P C -0.880 176.541 177.300 0.202 0.000 1.244 43 P CA -0.431 62.745 63.100 0.128 0.000 0.793 43 P CB 0.324 32.138 31.700 0.189 0.000 0.984 44 K N 0.345 120.895 120.400 0.250 0.000 2.507 44 K HA 0.303 4.622 4.320 -0.001 0.000 0.252 44 K C -0.357 176.428 176.600 0.307 0.000 0.943 44 K CA -0.737 55.702 56.287 0.253 0.000 0.808 44 K CB 1.135 33.762 32.500 0.213 0.000 1.142 44 K HN 0.223 nan 8.250 nan 0.000 0.426 45 R N 3.517 124.118 120.500 0.169 0.000 2.488 45 R HA -0.100 4.240 4.340 -0.001 0.000 0.317 45 R C 0.165 176.450 176.300 -0.025 0.000 0.941 45 R CA 0.671 56.663 56.100 -0.180 0.000 1.076 45 R CB 0.230 30.373 30.300 -0.261 0.000 0.917 45 R HN 0.779 nan 8.270 nan 0.000 0.407 46 W N 5.020 126.137 121.300 -0.304 0.000 2.728 46 W HA 0.198 4.857 4.660 -0.001 0.000 0.270 46 W C -0.019 176.357 176.519 -0.239 0.000 1.150 46 W CA 0.257 57.436 57.345 -0.277 0.000 1.518 46 W CB 0.576 29.865 29.460 -0.285 0.000 1.069 46 W HN 0.400 nan 8.180 nan 0.000 0.590 47 I N -0.045 120.560 120.570 0.058 0.000 2.769 47 I HA 0.270 4.440 4.170 -0.001 0.000 0.298 47 I C -0.764 175.557 176.117 0.340 0.000 1.128 47 I CA -1.135 60.256 61.300 0.151 0.000 1.031 47 I CB 2.520 40.677 38.000 0.261 0.000 1.235 47 I HN -0.093 nan 8.210 nan 0.000 0.423 48 Y N 0.468 120.791 120.300 0.039 0.000 2.705 48 Y HA 0.482 5.032 4.550 -0.001 0.000 0.332 48 Y C -0.691 175.317 175.900 0.181 0.000 1.157 48 Y CA -1.405 56.735 58.100 0.067 0.000 1.091 48 Y CB 0.856 39.112 38.460 -0.340 0.000 1.301 48 Y HN 0.474 nan 8.280 nan 0.000 0.488 49 D N 1.384 121.912 120.400 0.213 0.000 2.755 49 D HA -0.196 4.444 4.640 -0.001 0.000 0.227 49 D C 0.742 177.099 176.300 0.096 0.000 1.211 49 D CA 1.841 55.837 54.000 -0.007 0.000 0.663 49 D CB -1.320 39.186 40.800 -0.490 0.000 0.983 49 D HN 0.897 nan 8.370 nan 0.000 0.407 50 T N -2.531 112.151 114.554 0.213 0.000 10.479 50 T HA -0.345 4.004 4.350 -0.001 0.000 0.411 50 T C 0.921 175.789 174.700 0.280 0.000 1.504 50 T CA 2.553 64.799 62.100 0.244 0.000 2.475 50 T CB -1.114 67.964 68.868 0.350 0.000 2.895 50 T HN 0.873 nan 8.240 nan 0.000 1.096 51 S N -1.185 114.618 115.700 0.172 0.000 2.865 51 S HA 0.336 4.805 4.470 -0.001 0.000 0.229 51 S C -0.733 173.907 174.600 0.065 0.000 0.759 51 S CA -0.832 57.457 58.200 0.149 0.000 1.142 51 S CB 0.315 63.602 63.200 0.145 0.000 1.380 51 S HN 0.485 nan 8.310 nan 0.000 0.525 52 K N 2.437 122.851 120.400 0.023 0.000 2.334 52 K HA 0.495 4.815 4.320 -0.001 0.000 0.265 52 K C -0.472 176.256 176.600 0.213 0.000 1.039 52 K CA -0.498 55.805 56.287 0.026 0.000 0.920 52 K CB 1.216 33.550 32.500 -0.277 0.000 1.160 52 K HN 0.378 nan 8.250 nan 0.000 0.451 53 L N 2.748 124.002 121.223 0.052 0.000 2.499 53 L HA 0.025 4.364 4.340 -0.001 0.000 0.273 53 L C 0.892 177.681 176.870 -0.135 0.000 1.195 53 L CA -0.044 54.733 54.840 -0.106 0.000 0.882 53 L CB -0.238 41.718 42.059 -0.171 0.000 1.133 53 L HN 0.629 nan 8.230 nan 0.000 0.483 54 T N 0.970 115.321 114.554 -0.337 0.000 2.652 54 T HA -0.054 4.296 4.350 -0.001 0.000 0.345 54 T C 0.586 175.091 174.700 -0.325 0.000 1.051 54 T CA -0.549 61.307 62.100 -0.406 0.000 1.021 54 T CB 0.428 68.999 68.868 -0.496 0.000 1.141 54 T HN 0.607 nan 8.240 nan 0.000 0.518 55 S N -0.114 115.420 115.700 -0.276 0.000 2.399 55 S HA 0.501 4.970 4.470 -0.001 0.000 0.301 55 S C 0.954 175.427 174.600 -0.211 0.000 1.093 55 S CA 0.346 58.426 58.200 -0.200 0.000 1.077 55 S CB -0.793 62.324 63.200 -0.138 0.000 0.980 55 S HN 1.052 nan 8.310 nan 0.000 0.494 56 G N 3.554 112.222 108.800 -0.219 0.000 3.131 56 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.198 56 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.198 56 G C -0.051 174.678 174.900 -0.284 0.000 1.435 56 G CA -0.274 44.712 45.100 -0.190 0.000 1.016 56 G HN 0.951 nan 8.290 nan 0.000 0.499 57 V N 4.431 123.988 119.914 -0.594 0.000 2.899 57 V HA 0.102 4.221 4.120 -0.001 0.000 0.293 57 V C -1.211 174.660 176.094 -0.373 0.000 1.114 57 V CA 0.595 62.328 62.300 -0.945 0.000 1.270 57 V CB -0.122 30.872 31.823 -1.381 0.000 0.814 57 V HN 0.388 nan 8.190 nan 0.000 0.457 58 P HA -0.015 nan 4.420 nan 0.000 0.267 58 P C 0.618 178.010 177.300 0.153 0.000 1.195 58 P CA 0.102 63.285 63.100 0.139 0.000 0.773 58 P CB 0.411 32.309 31.700 0.330 0.000 0.837 59 V N 2.945 122.906 119.914 0.078 0.000 3.490 59 V HA 0.051 4.170 4.120 -0.001 0.000 0.315 59 V C 2.050 178.180 176.094 0.061 0.000 1.284 59 V CA 0.655 62.988 62.300 0.055 0.000 1.233 59 V CB -1.335 30.497 31.823 0.015 0.000 1.101 59 V HN 0.565 nan 8.190 nan 0.000 0.425 60 R N -0.038 120.513 120.500 0.086 0.000 2.127 60 R HA 0.063 4.403 4.340 -0.001 0.000 0.217 60 R C 0.525 176.758 176.300 -0.112 0.000 1.074 60 R CA 0.589 56.662 56.100 -0.046 0.000 0.991 60 R CB 0.136 30.374 30.300 -0.103 0.000 0.895 60 R HN 0.413 nan 8.270 nan 0.000 0.450 61 F N 0.385 120.319 119.950 -0.027 0.000 2.370 61 F HA 0.229 4.755 4.527 -0.001 0.000 0.324 61 F C 0.332 176.097 175.800 -0.059 0.000 1.116 61 F CA -0.054 57.917 58.000 -0.048 0.000 1.123 61 F CB 1.667 40.632 39.000 -0.058 0.000 1.238 61 F HN -0.047 nan 8.300 nan 0.000 0.536 62 S N 0.097 115.894 115.700 0.162 0.000 2.548 62 S HA 0.742 5.211 4.470 -0.001 0.000 0.278 62 S C -0.890 173.763 174.600 0.089 0.000 1.150 62 S CA -0.885 57.372 58.200 0.094 0.000 0.907 62 S CB 1.152 64.387 63.200 0.059 0.000 1.108 62 S HN 1.011 nan 8.310 nan 0.000 0.459 63 G N 0.206 109.082 108.800 0.127 0.000 2.481 63 G HA2 0.792 4.752 3.960 -0.001 0.000 0.315 63 G HA3 0.792 4.752 3.960 -0.001 0.000 0.315 63 G C -0.744 174.303 174.900 0.245 0.000 1.231 63 G CA -0.460 44.768 45.100 0.213 0.000 0.968 63 G HN 1.230 nan 8.290 nan 0.000 0.482 64 S N -0.709 115.181 115.700 0.318 0.000 2.776 64 S HA 0.962 5.431 4.470 -0.001 0.000 0.292 64 S C -0.061 174.772 174.600 0.388 0.000 1.187 64 S CA 0.622 58.988 58.200 0.277 0.000 0.834 64 S CB 1.432 64.734 63.200 0.170 0.000 1.199 64 S HN 2.457 nan 8.310 nan 0.000 0.514 65 G N 0.253 109.180 108.800 0.211 0.000 2.362 65 G HA2 0.474 4.434 3.960 -0.001 0.000 0.288 65 G HA3 0.474 4.434 3.960 -0.001 0.000 0.288 65 G C -1.163 173.483 174.900 -0.423 0.000 1.305 65 G CA 0.241 45.265 45.100 -0.126 0.000 0.910 65 G HN 2.120 nan 8.290 nan 0.000 0.518 66 S N -1.957 112.971 115.700 -1.287 0.000 2.484 66 S HA 0.585 5.055 4.470 -0.001 0.000 0.330 66 S C 1.068 175.358 174.600 -0.516 0.000 0.882 66 S CA 0.677 58.506 58.200 -0.618 0.000 0.851 66 S CB 0.826 63.876 63.200 -0.251 0.000 1.146 66 S HN 2.965 nan 8.310 nan 0.000 0.466 67 G N 3.122 111.832 108.800 -0.149 0.000 5.218 67 G HA2 -0.474 3.486 3.960 -0.001 0.000 0.342 67 G HA3 -0.474 3.486 3.960 -0.001 0.000 0.342 67 G C 1.202 176.131 174.900 0.048 0.000 1.391 67 G CA 1.907 47.005 45.100 -0.003 0.000 1.096 67 G HN 1.852 nan 8.290 nan 0.000 0.831 68 T N -0.865 113.650 114.554 -0.065 0.000 3.045 68 T HA 0.427 4.776 4.350 -0.001 0.000 0.239 68 T C 1.159 175.851 174.700 -0.014 0.000 1.008 68 T CA 1.761 63.853 62.100 -0.014 0.000 1.143 68 T CB -0.083 68.769 68.868 -0.027 0.000 0.894 68 T HN 0.930 nan 8.240 nan 0.000 0.451 69 S N 0.405 116.020 115.700 -0.141 0.000 2.449 69 S HA 0.685 5.154 4.470 -0.001 0.000 0.310 69 S C -1.774 172.667 174.600 -0.264 0.000 1.096 69 S CA -0.675 57.468 58.200 -0.096 0.000 1.095 69 S CB 0.345 63.511 63.200 -0.057 0.000 1.007 69 S HN 0.421 nan 8.310 nan 0.000 0.474 70 Y N 1.565 121.908 120.300 0.072 0.000 2.570 70 Y HA 0.650 5.200 4.550 -0.001 0.000 0.345 70 Y C 0.457 176.516 175.900 0.265 0.000 1.014 70 Y CA -0.504 57.674 58.100 0.130 0.000 1.063 70 Y CB 2.232 40.727 38.460 0.058 0.000 1.272 70 Y HN 0.711 nan 8.280 nan 0.000 0.477 71 S N 1.687 117.717 115.700 0.549 0.000 2.661 71 S HA 0.805 5.274 4.470 -0.001 0.000 0.285 71 S C -2.049 172.881 174.600 0.551 0.000 1.138 71 S CA -0.795 57.716 58.200 0.518 0.000 0.855 71 S CB 1.868 65.225 63.200 0.261 0.000 1.136 71 S HN 0.755 nan 8.310 nan 0.000 0.484 72 L N 1.547 122.845 121.223 0.124 0.000 2.438 72 L HA 0.722 5.061 4.340 -0.001 0.000 0.270 72 L C -1.121 175.649 176.870 -0.168 0.000 0.972 72 L CA 0.002 54.640 54.840 -0.336 0.000 0.831 72 L CB 2.050 43.291 42.059 -1.364 0.000 1.273 72 L HN 0.946 nan 8.230 nan 0.000 0.405 73 T N 5.002 119.502 114.554 -0.090 0.000 2.930 73 T HA 0.634 4.984 4.350 -0.001 0.000 0.290 73 T C -0.601 174.029 174.700 -0.117 0.000 1.052 73 T CA -0.391 61.667 62.100 -0.070 0.000 1.017 73 T CB 1.854 70.709 68.868 -0.021 0.000 1.137 73 T HN 0.417 nan 8.240 nan 0.000 0.511 74 I N 2.817 123.283 120.570 -0.175 0.000 2.583 74 I HA 0.248 4.418 4.170 -0.001 0.000 0.276 74 I C -0.219 175.780 176.117 -0.197 0.000 1.089 74 I CA -0.723 60.383 61.300 -0.324 0.000 1.103 74 I CB 1.129 38.874 38.000 -0.426 0.000 1.209 74 I HN 0.450 nan 8.210 nan 0.000 0.484 75 N N 4.976 123.589 118.700 -0.146 0.000 2.400 75 N HA 0.056 4.796 4.740 -0.001 0.000 0.267 75 N C -0.419 175.031 175.510 -0.101 0.000 1.208 75 N CA 1.029 54.025 53.050 -0.091 0.000 0.951 75 N CB 0.395 38.849 38.487 -0.055 0.000 1.227 75 N HN 0.643 nan 8.380 nan 0.000 0.488 76 T N 1.939 116.440 114.554 -0.090 0.000 2.422 76 T HA -0.209 4.140 4.350 -0.001 0.000 0.524 76 T C 0.171 174.802 174.700 -0.115 0.000 0.835 76 T CA 0.269 62.321 62.100 -0.080 0.000 2.787 76 T CB -1.008 67.824 68.868 -0.060 0.000 1.749 76 T HN 0.689 nan 8.240 nan 0.000 0.524 77 M N 3.256 122.787 119.600 -0.114 0.000 2.240 77 M HA 0.461 4.940 4.480 -0.001 0.000 0.333 77 M C -0.085 176.158 176.300 -0.096 0.000 1.110 77 M CA 0.357 55.575 55.300 -0.136 0.000 1.173 77 M CB 0.637 33.175 32.600 -0.102 0.000 1.458 77 M HN 0.327 nan 8.290 nan 0.000 0.458 78 E N 2.527 122.673 120.200 -0.090 0.000 2.248 78 E HA 0.368 4.717 4.350 -0.001 0.000 0.267 78 E C 0.273 176.847 176.600 -0.044 0.000 0.877 78 E CA -0.058 56.310 56.400 -0.054 0.000 0.759 78 E CB 1.847 31.528 29.700 -0.032 0.000 1.182 78 E HN 0.887 nan 8.360 nan 0.000 0.418 79 A N 2.816 125.604 122.820 -0.054 0.000 2.104 79 A HA -0.280 4.040 4.320 -0.001 0.000 0.223 79 A C 1.522 179.073 177.584 -0.056 0.000 1.164 79 A CA 2.283 54.278 52.037 -0.070 0.000 0.659 79 A CB -0.631 18.316 19.000 -0.088 0.000 0.808 79 A HN 0.676 nan 8.150 nan 0.000 0.465 80 E N -0.718 119.469 120.200 -0.022 0.000 2.511 80 E HA -0.043 4.306 4.350 -0.001 0.000 0.196 80 E C -0.097 176.519 176.600 0.025 0.000 1.066 80 E CA 0.609 57.008 56.400 -0.002 0.000 0.871 80 E CB -0.109 29.610 29.700 0.031 0.000 0.863 80 E HN 0.396 nan 8.360 nan 0.000 0.520 81 D N 1.505 121.924 120.400 0.032 0.000 2.370 81 D HA 0.132 4.772 4.640 -0.001 0.000 0.230 81 D C -0.297 176.007 176.300 0.006 0.000 1.143 81 D CA 0.085 54.141 54.000 0.093 0.000 0.834 81 D CB 0.415 41.270 40.800 0.092 0.000 0.944 81 D HN 0.279 nan 8.370 nan 0.000 0.504 82 A N 0.754 123.530 122.820 -0.073 0.000 2.376 82 A HA 0.613 4.933 4.320 -0.001 0.000 0.298 82 A C 0.360 177.812 177.584 -0.219 0.000 1.271 82 A CA -0.009 51.943 52.037 -0.140 0.000 0.926 82 A CB 0.099 19.016 19.000 -0.137 0.000 1.141 82 A HN 0.205 nan 8.150 nan 0.000 0.539 83 A N 2.070 124.669 122.820 -0.367 0.000 2.483 83 A HA 0.817 5.136 4.320 -0.001 0.000 0.306 83 A C -0.415 176.738 177.584 -0.719 0.000 1.137 83 A CA -0.404 51.341 52.037 -0.487 0.000 0.626 83 A CB 0.357 19.059 19.000 -0.496 0.000 1.352 83 A HN 0.844 nan 8.150 nan 0.000 0.508 84 T N 1.047 115.173 114.554 -0.713 0.000 2.786 84 T HA 0.596 4.946 4.350 -0.001 0.000 0.283 84 T C -1.263 172.967 174.700 -0.784 0.000 0.992 84 T CA 0.126 61.814 62.100 -0.687 0.000 0.954 84 T CB 0.350 68.924 68.868 -0.491 0.000 0.934 84 T HN 0.367 nan 8.240 nan 0.000 0.440 85 Y N 1.713 121.871 120.300 -0.236 0.000 2.341 85 Y HA 0.342 4.892 4.550 -0.001 0.000 0.340 85 Y C -0.024 176.013 175.900 0.228 0.000 0.997 85 Y CA -1.209 56.853 58.100 -0.063 0.000 1.149 85 Y CB 0.879 39.345 38.460 0.010 0.000 1.171 85 Y HN 0.659 nan 8.280 nan 0.000 0.494 86 Y N 3.419 124.047 120.300 0.547 0.000 2.841 86 Y HA 0.248 4.797 4.550 -0.001 0.000 0.329 86 Y C 0.478 176.695 175.900 0.530 0.000 1.062 86 Y CA -1.404 56.968 58.100 0.452 0.000 1.281 86 Y CB 0.417 39.015 38.460 0.230 0.000 1.147 86 Y HN 0.691 nan 8.280 nan 0.000 0.521 87 c N 2.496 121.396 118.600 0.500 0.000 2.633 87 c HA 0.266 4.835 4.570 -0.001 0.000 0.415 87 c C 0.026 174.117 174.090 0.001 0.000 1.393 87 c CA -0.311 55.886 56.329 -0.220 0.000 1.700 87 c CB 0.023 41.930 42.510 -1.005 0.000 2.541 87 c HN 0.789 nan 8.230 nan 0.000 0.603 88 Q N 2.829 122.636 119.800 0.012 0.000 2.423 88 Q HA 0.627 4.967 4.340 -0.001 0.000 0.278 88 Q C -1.173 174.683 176.000 -0.241 0.000 1.097 88 Q CA -0.157 55.590 55.803 -0.093 0.000 0.809 88 Q CB 2.436 31.116 28.738 -0.097 0.000 1.391 88 Q HN 1.000 nan 8.270 nan 0.000 0.428 89 Q N 0.838 120.444 119.800 -0.323 0.000 2.528 89 Q HA 0.566 4.905 4.340 -0.001 0.000 0.289 89 Q C -1.009 174.887 176.000 -0.174 0.000 1.091 89 Q CA -0.583 55.050 55.803 -0.284 0.000 0.797 89 Q CB 1.464 30.052 28.738 -0.250 0.000 1.466 89 Q HN 0.713 nan 8.270 nan 0.000 0.436 90 W N 0.527 121.690 121.300 -0.228 0.000 0.946 90 W HA 0.245 4.904 4.660 -0.001 0.000 0.183 90 W C 0.553 177.029 176.519 -0.071 0.000 0.724 90 W CA -0.007 57.265 57.345 -0.121 0.000 1.066 90 W CB 0.524 29.953 29.460 -0.052 0.000 0.789 90 W HN 0.857 nan 8.180 nan 0.000 0.380 91 S N 0.621 116.401 115.700 0.132 0.000 2.474 91 S HA 0.049 4.518 4.470 -0.001 0.000 0.235 91 S C 0.516 175.174 174.600 0.096 0.000 0.997 91 S CA 1.514 59.749 58.200 0.059 0.000 0.949 91 S CB 0.121 63.296 63.200 -0.041 0.000 0.766 91 S HN 0.020 nan 8.310 nan 0.000 0.517 92 S N -0.467 115.326 115.700 0.155 0.000 2.537 92 S HA 0.392 4.862 4.470 -0.001 0.000 0.270 92 S C -1.349 173.399 174.600 0.246 0.000 1.142 92 S CA -0.842 57.451 58.200 0.155 0.000 0.870 92 S CB 1.398 64.635 63.200 0.063 0.000 1.112 92 S HN 0.554 nan 8.310 nan 0.000 0.466 93 H N 1.666 120.829 119.070 0.155 0.000 2.473 93 H HA 0.621 5.177 4.556 -0.001 0.000 0.327 93 H C -2.521 172.821 175.328 0.024 0.000 1.105 93 H CA -1.204 54.937 56.048 0.154 0.000 1.280 93 H CB 0.620 30.526 29.762 0.241 0.000 1.450 93 H HN 0.315 nan 8.280 nan 0.000 0.492 94 P HA 0.106 nan 4.420 nan 0.000 0.278 94 P C -0.867 176.057 177.300 -0.628 0.000 1.258 94 P CA -0.908 61.707 63.100 -0.808 0.000 0.811 94 P CB 0.708 31.975 31.700 -0.721 0.000 1.063 95 Q N 0.405 119.555 119.800 -1.084 0.000 2.432 95 Q HA 0.242 4.582 4.340 -0.001 0.000 0.264 95 Q C -0.599 174.973 176.000 -0.713 0.000 1.035 95 Q CA 0.213 55.370 55.803 -1.076 0.000 0.908 95 Q CB -0.439 27.279 28.738 -1.700 0.000 1.280 95 Q HN 0.561 nan 8.270 nan 0.000 0.455 96 T N -0.632 113.571 114.554 -0.585 0.000 2.971 96 T HA 0.634 4.983 4.350 -0.001 0.000 0.304 96 T C -0.702 173.770 174.700 -0.380 0.000 1.038 96 T CA -0.732 61.130 62.100 -0.397 0.000 1.007 96 T CB 0.457 69.181 68.868 -0.239 0.000 1.055 96 T HN 0.362 nan 8.240 nan 0.000 0.451 97 F N 1.319 121.139 119.950 -0.218 0.000 2.380 97 F HA 0.723 5.249 4.527 -0.001 0.000 0.319 97 F C 1.507 177.212 175.800 -0.160 0.000 1.113 97 F CA -0.078 57.802 58.000 -0.201 0.000 1.056 97 F CB 0.830 39.657 39.000 -0.287 0.000 1.289 97 F HN 0.968 nan 8.300 nan 0.000 0.515 98 G N -0.462 108.417 108.800 0.130 0.000 2.557 98 G HA2 0.414 4.373 3.960 -0.001 0.000 0.292 98 G HA3 0.414 4.373 3.960 -0.001 0.000 0.292 98 G C 0.863 175.786 174.900 0.038 0.000 1.237 98 G CA -0.295 44.860 45.100 0.091 0.000 0.978 98 G HN 0.853 nan 8.290 nan 0.000 0.498 99 G N -1.493 107.362 108.800 0.092 0.000 2.430 99 G HA2 0.453 4.412 3.960 -0.001 0.000 0.216 99 G HA3 0.453 4.412 3.960 -0.001 0.000 0.216 99 G C 0.942 175.951 174.900 0.182 0.000 1.146 99 G CA 1.059 46.204 45.100 0.075 0.000 0.793 99 G HN 2.009 nan 8.290 nan 0.000 0.537 100 G N -2.466 106.534 108.800 0.334 0.000 2.515 100 G HA2 0.304 4.263 3.960 -0.001 0.000 0.686 100 G HA3 0.304 4.263 3.960 -0.001 0.000 0.686 100 G C -0.780 174.274 174.900 0.256 0.000 1.274 100 G CA -0.286 45.090 45.100 0.459 0.000 0.874 100 G HN 0.651 nan 8.290 nan 0.000 0.631 101 T N 1.570 116.226 114.554 0.170 0.000 3.066 101 T HA 0.426 4.776 4.350 -0.001 0.000 0.318 101 T C -0.060 174.614 174.700 -0.044 0.000 0.979 101 T CA -0.664 61.499 62.100 0.104 0.000 1.025 101 T CB 1.189 70.168 68.868 0.184 0.000 1.002 101 T HN 0.614 nan 8.240 nan 0.000 0.453 102 K N 2.510 122.880 120.400 -0.050 0.000 2.297 102 K HA 0.417 4.737 4.320 -0.001 0.000 0.286 102 K C -0.588 175.955 176.600 -0.096 0.000 1.053 102 K CA -0.761 55.453 56.287 -0.121 0.000 0.940 102 K CB 0.811 33.270 32.500 -0.069 0.000 1.019 102 K HN 0.284 nan 8.250 nan 0.000 0.475 103 L N 4.156 125.281 121.223 -0.164 0.000 2.272 103 L HA 0.231 4.570 4.340 -0.001 0.000 0.289 103 L C -0.709 176.119 176.870 -0.071 0.000 1.032 103 L CA 0.220 55.008 54.840 -0.086 0.000 0.810 103 L CB 0.935 42.949 42.059 -0.074 0.000 1.205 103 L HN 0.556 nan 8.230 nan 0.000 0.422 104 E N 5.210 125.400 120.200 -0.017 0.000 2.195 104 E HA 0.473 4.823 4.350 -0.001 0.000 0.271 104 E C -1.000 175.609 176.600 0.015 0.000 0.923 104 E CA -0.726 55.681 56.400 0.012 0.000 0.790 104 E CB 2.303 32.047 29.700 0.075 0.000 1.155 104 E HN 0.510 nan 8.360 nan 0.000 0.402 105 I N 2.338 122.900 120.570 -0.013 0.000 2.498 105 I HA 0.217 4.386 4.170 -0.001 0.000 0.301 105 I C -0.230 175.859 176.117 -0.046 0.000 0.984 105 I CA -0.596 60.674 61.300 -0.050 0.000 1.204 105 I CB 0.918 38.846 38.000 -0.119 0.000 1.362 105 I HN 0.282 nan 8.210 nan 0.000 0.471 106 L N 6.093 127.286 121.223 -0.050 0.000 2.371 106 L HA 0.473 4.812 4.340 -0.001 0.000 0.262 106 L C 0.073 176.846 176.870 -0.162 0.000 1.054 106 L CA -0.615 54.218 54.840 -0.011 0.000 0.924 106 L CB -0.023 42.096 42.059 0.100 0.000 1.295 106 L HN 0.680 nan 8.230 nan 0.000 0.441 107 R N 1.647 121.823 120.500 -0.540 0.000 2.541 107 R HA 0.833 5.172 4.340 -0.001 0.000 0.254 107 R C 0.089 176.301 176.300 -0.148 0.000 1.130 107 R CA -0.762 55.113 56.100 -0.375 0.000 1.152 107 R CB 0.581 30.597 30.300 -0.472 0.000 1.222 107 R HN 0.355 nan 8.270 nan 0.000 0.579 108 A N 0.558 123.362 122.820 -0.028 0.000 2.332 108 A HA 0.131 4.451 4.320 -0.001 0.000 0.258 108 A C -0.274 177.437 177.584 0.212 0.000 1.087 108 A CA -0.536 51.563 52.037 0.104 0.000 0.802 108 A CB 0.056 19.091 19.000 0.059 0.000 1.042 108 A HN 0.758 nan 8.150 nan 0.000 0.489 109 D N -0.401 120.152 120.400 0.255 0.000 2.631 109 D HA 0.134 4.773 4.640 -0.001 0.000 0.225 109 D C 0.495 176.955 176.300 0.267 0.000 1.189 109 D CA 1.991 56.163 54.000 0.288 0.000 0.871 109 D CB 0.355 41.266 40.800 0.185 0.000 1.224 109 D HN 0.717 nan 8.370 nan 0.000 0.510 110 A N 1.370 124.377 122.820 0.312 0.000 2.958 110 A HA 0.511 4.831 4.320 -0.001 0.000 0.214 110 A C 0.307 177.966 177.584 0.124 0.000 0.902 110 A CA 0.409 52.587 52.037 0.234 0.000 1.136 110 A CB -0.074 19.117 19.000 0.318 0.000 1.250 110 A HN 0.737 nan 8.150 nan 0.000 0.497 111 A N 1.813 124.579 122.820 -0.090 0.000 2.142 111 A HA 0.150 4.469 4.320 -0.001 0.000 0.324 111 A C -1.149 176.395 177.584 -0.067 0.000 0.809 111 A CA 0.754 52.662 52.037 -0.215 0.000 1.411 111 A CB -0.719 18.213 19.000 -0.115 0.000 0.644 111 A HN 0.520 nan 8.150 nan 0.000 0.258 112 P HA 0.203 nan 4.420 nan 0.000 0.281 112 P C 0.149 177.477 177.300 0.046 0.000 1.274 112 P CA 0.179 63.306 63.100 0.045 0.000 0.794 112 P CB 0.316 31.950 31.700 -0.109 0.000 1.201 113 T N -0.733 113.867 114.554 0.077 0.000 3.305 113 T HA 0.215 4.564 4.350 -0.001 0.000 0.309 113 T C -0.414 174.336 174.700 0.083 0.000 0.889 113 T CA -0.423 61.717 62.100 0.066 0.000 1.386 113 T CB -0.163 68.751 68.868 0.077 0.000 0.929 113 T HN 0.058 nan 8.240 nan 0.000 0.538 114 V N 2.443 122.381 119.914 0.040 0.000 2.763 114 V HA 0.494 4.614 4.120 -0.001 0.000 0.306 114 V C 0.481 176.619 176.094 0.074 0.000 1.059 114 V CA 0.097 62.417 62.300 0.035 0.000 1.138 114 V CB 1.151 32.951 31.823 -0.038 0.000 0.940 114 V HN 0.842 nan 8.190 nan 0.000 0.489 115 S N 4.189 119.962 115.700 0.123 0.000 2.603 115 S HA 0.569 5.038 4.470 -0.001 0.000 0.274 115 S C -0.756 173.936 174.600 0.154 0.000 1.168 115 S CA -0.412 57.891 58.200 0.171 0.000 0.963 115 S CB 1.613 65.061 63.200 0.414 0.000 1.078 115 S HN 0.651 nan 8.310 nan 0.000 0.477 116 I N 2.787 123.336 120.570 -0.034 0.000 2.525 116 I HA 0.758 4.928 4.170 -0.001 0.000 0.301 116 I C -1.730 174.174 176.117 -0.355 0.000 0.992 116 I CA -0.625 60.636 61.300 -0.065 0.000 1.162 116 I CB 0.807 38.756 38.000 -0.085 0.000 1.332 116 I HN 0.525 nan 8.210 nan 0.000 0.458 117 F N 6.164 125.892 119.950 -0.372 0.000 2.563 117 F HA 0.576 5.102 4.527 -0.001 0.000 0.316 117 F C -2.296 173.093 175.800 -0.685 0.000 1.076 117 F CA -2.380 55.356 58.000 -0.440 0.000 0.921 117 F CB 1.464 40.268 39.000 -0.326 0.000 1.209 117 F HN 0.246 nan 8.300 nan 0.000 0.462 118 P HA 0.291 nan 4.420 nan 0.000 0.283 118 P C -2.580 174.655 177.300 -0.109 0.000 1.412 118 P CA -1.508 61.361 63.100 -0.383 0.000 0.912 118 P CB 0.328 32.000 31.700 -0.046 0.000 1.132 119 P HA -0.171 nan 4.420 nan 0.000 0.251 119 P C 0.197 177.442 177.300 -0.092 0.000 1.105 119 P CA 0.902 63.857 63.100 -0.242 0.000 0.775 119 P CB -0.282 31.087 31.700 -0.552 0.000 0.689 120 S N 2.242 117.904 115.700 -0.063 0.000 2.626 120 S HA -0.041 4.428 4.470 -0.001 0.000 0.303 120 S C 1.777 176.381 174.600 0.008 0.000 1.256 120 S CA 0.087 58.281 58.200 -0.010 0.000 1.069 120 S CB 0.467 63.658 63.200 -0.015 0.000 0.807 120 S HN 0.600 nan 8.310 nan 0.000 0.500 121 S N 3.306 119.028 115.700 0.038 0.000 2.407 121 S HA -0.374 4.095 4.470 -0.001 0.000 0.244 121 S C 1.385 176.006 174.600 0.035 0.000 1.077 121 S CA 2.076 60.305 58.200 0.050 0.000 1.159 121 S CB -0.997 62.233 63.200 0.050 0.000 1.045 121 S HN 0.870 nan 8.310 nan 0.000 0.438 122 E N 0.890 121.102 120.200 0.021 0.000 2.106 122 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 122 E C 2.387 178.989 176.600 0.003 0.000 0.984 122 E CA 1.148 57.556 56.400 0.014 0.000 0.806 122 E CB -0.338 29.368 29.700 0.009 0.000 0.750 122 E HN 0.782 nan 8.360 nan 0.000 0.458 123 Q N 0.678 120.471 119.800 -0.011 0.000 2.135 123 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 123 Q C 2.087 178.076 176.000 -0.019 0.000 0.981 123 Q CA 1.121 56.907 55.803 -0.028 0.000 0.856 123 Q CB -0.032 28.671 28.738 -0.059 0.000 0.902 123 Q HN 0.351 nan 8.270 nan 0.000 0.425 124 L N -0.030 121.191 121.223 -0.003 0.000 2.093 124 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 124 L C 1.812 178.704 176.870 0.036 0.000 1.085 124 L CA 1.208 56.066 54.840 0.030 0.000 0.755 124 L CB -0.456 41.651 42.059 0.079 0.000 0.904 124 L HN 0.127 nan 8.230 nan 0.000 0.435 125 T N -0.259 114.313 114.554 0.029 0.000 3.699 125 T HA -0.024 4.326 4.350 -0.001 0.000 0.257 125 T C 0.997 175.708 174.700 0.018 0.000 1.155 125 T CA 0.970 63.086 62.100 0.026 0.000 0.987 125 T CB -0.473 68.408 68.868 0.022 0.000 1.028 125 T HN 0.545 nan 8.240 nan 0.000 0.583 126 S N -1.720 113.989 115.700 0.016 0.000 2.857 126 S HA 0.432 4.902 4.470 -0.001 0.000 0.238 126 S C 1.199 175.806 174.600 0.010 0.000 0.875 126 S CA -0.115 58.091 58.200 0.010 0.000 1.368 126 S CB -0.064 63.138 63.200 0.003 0.000 1.238 126 S HN 0.642 nan 8.310 nan 0.000 0.635 127 G N 0.147 108.958 108.800 0.019 0.000 2.131 127 G HA2 0.120 4.079 3.960 -0.001 0.000 0.223 127 G HA3 0.120 4.079 3.960 -0.001 0.000 0.223 127 G C 0.322 175.229 174.900 0.012 0.000 0.990 127 G CA -0.112 45.002 45.100 0.023 0.000 0.671 127 G HN 1.406 nan 8.290 nan 0.000 0.521 128 G N -1.054 107.744 108.800 -0.004 0.000 2.481 128 G HA2 0.963 4.923 3.960 -0.001 0.000 0.315 128 G HA3 0.963 4.923 3.960 -0.001 0.000 0.315 128 G C -0.509 174.347 174.900 -0.074 0.000 1.231 128 G CA -0.072 45.006 45.100 -0.037 0.000 0.968 128 G HN 1.707 nan 8.290 nan 0.000 0.482 129 A N 0.565 123.302 122.820 -0.138 0.000 2.429 129 A HA 0.747 5.067 4.320 -0.001 0.000 0.289 129 A C -0.565 176.824 177.584 -0.325 0.000 1.043 129 A CA -0.497 51.357 52.037 -0.305 0.000 0.722 129 A CB 1.515 20.273 19.000 -0.403 0.000 1.243 129 A HN 0.852 nan 8.150 nan 0.000 0.415 130 S N 1.141 116.633 115.700 -0.346 0.000 2.659 130 S HA 0.461 4.930 4.470 -0.001 0.000 0.312 130 S C -0.579 173.787 174.600 -0.390 0.000 1.114 130 S CA -0.429 57.573 58.200 -0.330 0.000 1.063 130 S CB 1.509 64.569 63.200 -0.233 0.000 0.996 130 S HN 0.683 nan 8.310 nan 0.000 0.478 131 V N 4.953 124.573 119.914 -0.489 0.000 2.339 131 V HA 0.235 4.355 4.120 -0.001 0.000 0.261 131 V C 0.150 176.037 176.094 -0.344 0.000 1.058 131 V CA -0.379 61.640 62.300 -0.468 0.000 0.897 131 V CB 0.733 32.183 31.823 -0.622 0.000 1.052 131 V HN 0.698 nan 8.190 nan 0.000 0.480 132 V N 4.061 123.845 119.914 -0.216 0.000 2.775 132 V HA 0.322 4.442 4.120 -0.001 0.000 0.299 132 V C 0.271 176.343 176.094 -0.036 0.000 1.062 132 V CA -0.324 61.846 62.300 -0.216 0.000 1.063 132 V CB 1.477 32.990 31.823 -0.516 0.000 0.994 132 V HN 0.929 nan 8.190 nan 0.000 0.483 133 c N 5.641 124.194 118.600 -0.078 0.000 2.982 133 c HA 0.529 5.099 4.570 -0.001 0.000 0.372 133 c C -0.505 173.537 174.090 -0.079 0.000 1.061 133 c CA -0.902 55.398 56.329 -0.047 0.000 1.309 133 c CB -0.834 41.689 42.510 0.021 0.000 1.766 133 c HN 0.644 nan 8.230 nan 0.000 0.504 134 F N 4.295 124.280 119.950 0.059 0.000 2.403 134 F HA 0.659 5.186 4.527 -0.001 0.000 0.320 134 F C 0.681 176.486 175.800 0.009 0.000 1.176 134 F CA -0.857 57.154 58.000 0.017 0.000 1.206 134 F CB 0.540 39.553 39.000 0.021 0.000 1.235 134 F HN 0.341 nan 8.300 nan 0.000 0.565 135 L N 2.000 123.375 121.223 0.253 0.000 2.440 135 L HA 0.272 4.612 4.340 -0.001 0.000 0.261 135 L C -1.051 176.010 176.870 0.318 0.000 1.382 135 L CA -0.354 54.588 54.840 0.170 0.000 0.871 135 L CB 0.451 42.516 42.059 0.010 0.000 1.052 135 L HN 0.565 nan 8.230 nan 0.000 0.509 136 N N 2.569 121.412 118.700 0.238 0.000 2.514 136 N HA 0.256 4.995 4.740 -0.001 0.000 0.277 136 N C -0.466 175.177 175.510 0.221 0.000 1.126 136 N CA -0.597 52.565 53.050 0.187 0.000 0.978 136 N CB 0.448 38.973 38.487 0.064 0.000 1.106 136 N HN 0.462 nan 8.380 nan 0.000 0.461 137 N N 1.533 120.306 118.700 0.123 0.000 2.467 137 N HA -0.200 4.540 4.740 -0.001 0.000 0.294 137 N C -1.468 174.177 175.510 0.225 0.000 1.361 137 N CA 0.808 53.901 53.050 0.072 0.000 0.665 137 N CB -0.920 37.596 38.487 0.048 0.000 0.939 137 N HN 0.431 nan 8.380 nan 0.000 0.520 138 F N -0.653 119.423 119.950 0.209 0.000 2.685 138 F HA 0.660 5.186 4.527 -0.001 0.000 0.315 138 F C -0.277 175.803 175.800 0.466 0.000 1.126 138 F CA -1.108 57.058 58.000 0.276 0.000 0.950 138 F CB 0.861 40.032 39.000 0.284 0.000 1.360 138 F HN 0.129 nan 8.300 nan 0.000 0.469 139 Y N 0.585 121.259 120.300 0.622 0.000 3.056 139 Y HA 0.554 5.104 4.550 -0.001 0.000 0.294 139 Y C -2.174 173.984 175.900 0.429 0.000 1.275 139 Y CA -1.763 56.606 58.100 0.449 0.000 1.148 139 Y CB 0.206 38.826 38.460 0.268 0.000 1.085 139 Y HN 0.434 nan 8.280 nan 0.000 0.747 140 P HA -0.225 nan 4.420 nan 0.000 0.261 140 P C -0.665 176.576 177.300 -0.099 0.000 1.101 140 P CA 1.527 64.258 63.100 -0.614 0.000 0.751 140 P CB 0.285 31.714 31.700 -0.451 0.000 0.683 141 K N 2.331 122.538 120.400 -0.321 0.000 2.148 141 K HA -0.079 4.241 4.320 -0.001 0.000 0.204 141 K C 0.194 176.857 176.600 0.106 0.000 1.050 141 K CA 0.829 56.896 56.287 -0.367 0.000 0.942 141 K CB -0.355 31.591 32.500 -0.922 0.000 0.724 141 K HN 0.438 nan 8.250 nan 0.000 0.446 142 D N 2.016 122.366 120.400 -0.084 0.000 2.402 142 D HA 0.069 4.709 4.640 -0.001 0.000 0.268 142 D C -0.165 176.059 176.300 -0.126 0.000 1.294 142 D CA 0.841 54.793 54.000 -0.081 0.000 0.945 142 D CB 0.454 41.155 40.800 -0.166 0.000 1.112 142 D HN 0.207 nan 8.370 nan 0.000 0.517 143 I N 2.045 122.617 120.570 0.003 0.000 3.006 143 I HA 0.218 4.388 4.170 -0.001 0.000 0.306 143 I C -1.204 174.893 176.117 -0.032 0.000 1.250 143 I CA -0.766 60.446 61.300 -0.147 0.000 0.996 143 I CB 2.496 40.242 38.000 -0.423 0.000 1.261 143 I HN 0.077 nan 8.210 nan 0.000 0.442 144 N N 4.042 122.687 118.700 -0.092 0.000 2.558 144 N HA 0.280 5.020 4.740 -0.001 0.000 0.285 144 N C -1.177 174.271 175.510 -0.103 0.000 1.112 144 N CA -0.148 52.872 53.050 -0.050 0.000 0.857 144 N CB 2.688 41.159 38.487 -0.026 0.000 1.376 144 N HN 0.255 nan 8.380 nan 0.000 0.526 145 V N 1.945 121.787 119.914 -0.121 0.000 2.863 145 V HA 0.537 4.656 4.120 -0.001 0.000 0.307 145 V C -0.228 175.780 176.094 -0.144 0.000 1.061 145 V CA -0.157 62.023 62.300 -0.199 0.000 1.024 145 V CB 1.506 33.172 31.823 -0.261 0.000 1.049 145 V HN 0.606 nan 8.190 nan 0.000 0.471 146 K N 4.599 124.858 120.400 -0.235 0.000 2.535 146 K HA 0.313 4.632 4.320 -0.001 0.000 0.251 146 K C -2.084 174.400 176.600 -0.193 0.000 0.942 146 K CA -0.617 55.606 56.287 -0.107 0.000 0.798 146 K CB 1.380 33.846 32.500 -0.056 0.000 1.267 146 K HN 0.677 nan 8.250 nan 0.000 0.434 147 W N 2.791 124.101 121.300 0.017 0.000 2.516 147 W HA 0.462 5.121 4.660 -0.001 0.000 0.343 147 W C -0.190 176.360 176.519 0.052 0.000 1.094 147 W CA -0.552 56.817 57.345 0.039 0.000 1.250 147 W CB 1.451 30.934 29.460 0.038 0.000 1.308 147 W HN 0.293 nan 8.180 nan 0.000 0.588 148 K N 3.187 123.786 120.400 0.332 0.000 2.604 148 K HA 0.410 4.730 4.320 -0.001 0.000 0.247 148 K C -1.007 175.735 176.600 0.237 0.000 0.956 148 K CA -0.537 55.877 56.287 0.211 0.000 0.896 148 K CB 1.272 33.843 32.500 0.120 0.000 1.131 148 K HN 0.337 nan 8.250 nan 0.000 0.440 149 I N 3.180 123.854 120.570 0.172 0.000 2.342 149 I HA 0.031 4.201 4.170 -0.001 0.000 0.291 149 I C -0.060 176.059 176.117 0.004 0.000 1.010 149 I CA -0.167 61.179 61.300 0.077 0.000 1.308 149 I CB 1.029 39.031 38.000 0.003 0.000 1.400 149 I HN 0.667 nan 8.210 nan 0.000 0.488 150 D N 5.893 126.251 120.400 -0.070 0.000 2.692 150 D HA -0.217 4.423 4.640 -0.001 0.000 0.233 150 D C 1.116 177.417 176.300 0.001 0.000 1.172 150 D CA 1.504 55.481 54.000 -0.037 0.000 0.636 150 D CB -0.857 39.972 40.800 0.049 0.000 1.028 150 D HN 1.126 nan 8.370 nan 0.000 0.419 151 G N -1.376 107.431 108.800 0.011 0.000 2.179 151 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.260 151 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.260 151 G C 0.302 175.223 174.900 0.035 0.000 0.977 151 G CA 0.607 45.720 45.100 0.022 0.000 0.641 151 G HN 0.778 nan 8.290 nan 0.000 0.533 152 S N -0.390 115.338 115.700 0.047 0.000 2.513 152 S HA 0.587 5.056 4.470 -0.001 0.000 0.299 152 S C 0.274 174.915 174.600 0.070 0.000 1.087 152 S CA 0.297 58.527 58.200 0.051 0.000 1.012 152 S CB 1.619 64.846 63.200 0.046 0.000 1.044 152 S HN 0.757 nan 8.310 nan 0.000 0.485 153 E N 1.797 122.035 120.200 0.065 0.000 2.556 153 E HA 0.062 4.412 4.350 -0.001 0.000 0.273 153 E C -0.392 176.263 176.600 0.093 0.000 1.175 153 E CA 0.803 57.250 56.400 0.079 0.000 1.066 153 E CB 0.383 30.118 29.700 0.058 0.000 1.036 153 E HN 0.426 nan 8.360 nan 0.000 0.471 154 R N 0.411 120.979 120.500 0.114 0.000 2.808 154 R HA 0.166 4.506 4.340 -0.001 0.000 0.254 154 R C -1.228 175.141 176.300 0.114 0.000 1.145 154 R CA -0.042 56.121 56.100 0.104 0.000 1.066 154 R CB 0.458 30.831 30.300 0.122 0.000 1.268 154 R HN 0.700 nan 8.270 nan 0.000 0.447 155 Q N 1.151 120.990 119.800 0.067 0.000 2.126 155 Q HA 0.318 4.658 4.340 -0.001 0.000 0.233 155 Q C -0.660 175.357 176.000 0.029 0.000 0.788 155 Q CA -0.179 55.662 55.803 0.063 0.000 0.968 155 Q CB 0.990 29.762 28.738 0.057 0.000 1.163 155 Q HN 0.532 nan 8.270 nan 0.000 0.471 156 N N 0.212 118.915 118.700 0.005 0.000 2.434 156 N HA 0.414 5.154 4.740 -0.001 0.000 0.272 156 N C 0.404 175.885 175.510 -0.048 0.000 1.040 156 N CA 0.461 53.504 53.050 -0.013 0.000 0.956 156 N CB 1.405 39.887 38.487 -0.009 0.000 1.108 156 N HN 0.219 nan 8.380 nan 0.000 0.481 157 G N 0.360 109.133 108.800 -0.046 0.000 2.143 157 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.249 157 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.249 157 G C -0.194 174.637 174.900 -0.115 0.000 0.981 157 G CA -0.256 44.798 45.100 -0.077 0.000 0.665 157 G HN 0.488 nan 8.290 nan 0.000 0.528 158 V N 1.456 121.319 119.914 -0.085 0.000 2.407 158 V HA 0.678 4.798 4.120 -0.001 0.000 0.278 158 V C 0.557 176.654 176.094 0.006 0.000 1.037 158 V CA -0.357 61.895 62.300 -0.080 0.000 0.900 158 V CB 1.509 33.330 31.823 -0.004 0.000 0.983 158 V HN 0.309 nan 8.190 nan 0.000 0.459 159 L N 5.379 126.608 121.223 0.010 0.000 2.381 159 L HA 0.643 4.983 4.340 -0.001 0.000 0.268 159 L C -0.591 176.328 176.870 0.082 0.000 0.997 159 L CA -0.700 54.173 54.840 0.055 0.000 0.818 159 L CB 2.367 44.443 42.059 0.028 0.000 1.310 159 L HN 0.548 nan 8.230 nan 0.000 0.416 160 N N 0.631 119.407 118.700 0.126 0.000 2.402 160 N HA 0.595 5.335 4.740 -0.001 0.000 0.294 160 N C -1.213 174.414 175.510 0.195 0.000 1.203 160 N CA -0.553 52.533 53.050 0.059 0.000 0.838 160 N CB 2.204 40.690 38.487 -0.001 0.000 1.306 160 N HN 0.366 nan 8.380 nan 0.000 0.510 161 S N 0.306 116.060 115.700 0.090 0.000 2.545 161 S HA 0.299 4.768 4.470 -0.001 0.000 0.259 161 S C -1.638 173.160 174.600 0.331 0.000 1.092 161 S CA -0.666 57.725 58.200 0.318 0.000 1.054 161 S CB 0.122 63.425 63.200 0.173 0.000 1.146 161 S HN 0.387 nan 8.310 nan 0.000 0.447 162 W N 3.476 124.830 121.300 0.089 0.000 2.381 162 W HA 0.339 4.998 4.660 -0.001 0.000 0.329 162 W C 1.036 177.605 176.519 0.082 0.000 1.157 162 W CA -0.917 56.491 57.345 0.105 0.000 1.240 162 W CB 1.337 30.851 29.460 0.090 0.000 1.199 162 W HN 0.615 nan 8.180 nan 0.000 0.579 163 T N -1.301 113.435 114.554 0.304 0.000 2.810 163 T HA 0.177 4.526 4.350 -0.001 0.000 0.277 163 T C -0.587 174.246 174.700 0.221 0.000 0.973 163 T CA -0.573 61.632 62.100 0.175 0.000 0.949 163 T CB 1.709 70.623 68.868 0.076 0.000 1.075 163 T HN 0.207 nan 8.240 nan 0.000 0.537 164 D N -0.747 119.724 120.400 0.120 0.000 2.228 164 D HA 0.197 4.836 4.640 -0.001 0.000 0.247 164 D C -0.259 176.012 176.300 -0.048 0.000 0.995 164 D CA -0.644 53.429 54.000 0.121 0.000 0.903 164 D CB 1.492 42.326 40.800 0.056 0.000 1.205 164 D HN 0.647 nan 8.370 nan 0.000 0.459 165 Q N 1.361 121.032 119.800 -0.216 0.000 2.873 165 Q HA -0.136 4.204 4.340 -0.001 0.000 0.385 165 Q C -0.285 175.537 176.000 -0.297 0.000 1.117 165 Q CA 0.787 56.256 55.803 -0.556 0.000 1.167 165 Q CB 0.397 28.863 28.738 -0.453 0.000 1.105 165 Q HN 0.433 nan 8.270 nan 0.000 0.444 166 D N 1.626 121.844 120.400 -0.302 0.000 2.304 166 D HA 0.018 4.658 4.640 -0.001 0.000 0.247 166 D C 0.677 176.873 176.300 -0.174 0.000 1.089 166 D CA 0.465 54.351 54.000 -0.190 0.000 0.910 166 D CB 1.190 41.889 40.800 -0.168 0.000 1.199 166 D HN 0.646 nan 8.370 nan 0.000 0.426 167 S N 4.182 119.806 115.700 -0.128 0.000 2.359 167 S HA -0.248 4.222 4.470 -0.001 0.000 0.222 167 S C 1.587 176.129 174.600 -0.095 0.000 1.038 167 S CA 1.044 59.181 58.200 -0.106 0.000 1.051 167 S CB -0.251 62.902 63.200 -0.079 0.000 0.944 167 S HN 0.632 nan 8.310 nan 0.000 0.433 168 K N 1.588 121.937 120.400 -0.084 0.000 2.044 168 K HA -0.033 4.286 4.320 -0.001 0.000 0.204 168 K C 1.855 178.402 176.600 -0.087 0.000 1.049 168 K CA 1.518 57.763 56.287 -0.071 0.000 0.945 168 K CB -0.378 32.091 32.500 -0.052 0.000 0.724 168 K HN 0.686 nan 8.250 nan 0.000 0.440 169 D N -0.717 119.620 120.400 -0.105 0.000 2.367 169 D HA 0.025 4.664 4.640 -0.001 0.000 0.207 169 D C -0.146 176.052 176.300 -0.169 0.000 1.034 169 D CA 0.004 53.935 54.000 -0.115 0.000 0.861 169 D CB 0.383 41.128 40.800 -0.092 0.000 0.943 169 D HN -0.086 nan 8.370 nan 0.000 0.515 170 S N -0.811 114.762 115.700 -0.212 0.000 3.698 170 S HA -0.162 4.308 4.470 -0.001 0.000 0.338 170 S C 0.212 174.594 174.600 -0.363 0.000 1.089 170 S CA 0.889 58.907 58.200 -0.303 0.000 0.991 170 S CB -2.737 60.281 63.200 -0.303 0.000 0.909 170 S HN 0.851 nan 8.310 nan 0.000 0.485 171 T N -1.489 112.879 114.554 -0.310 0.000 2.908 171 T HA 0.782 5.132 4.350 -0.001 0.000 0.290 171 T C -0.341 174.130 174.700 -0.380 0.000 1.034 171 T CA -0.787 61.179 62.100 -0.223 0.000 1.010 171 T CB 1.335 70.157 68.868 -0.077 0.000 1.068 171 T HN 0.138 nan 8.240 nan 0.000 0.481 172 Y N 0.206 120.319 120.300 -0.310 0.000 2.480 172 Y HA 0.751 5.301 4.550 -0.000 0.000 0.323 172 Y C 1.109 176.618 175.900 -0.652 0.000 1.267 172 Y CA -0.735 57.094 58.100 -0.451 0.000 1.336 172 Y CB 1.702 39.866 38.460 -0.494 0.000 1.361 172 Y HN 0.814 nan 8.280 nan 0.000 0.518 173 S N 0.560 116.153 115.700 -0.179 0.000 2.732 173 S HA 0.740 5.210 4.470 -0.001 0.000 0.293 173 S C -1.547 173.136 174.600 0.139 0.000 1.159 173 S CA -0.828 57.354 58.200 -0.029 0.000 0.847 173 S CB 1.967 65.163 63.200 -0.007 0.000 1.169 173 S HN 0.551 nan 8.310 nan 0.000 0.501 174 M N 2.398 122.101 119.600 0.172 0.000 2.366 174 M HA 0.277 4.757 4.480 -0.001 0.000 0.287 174 M C -1.903 174.438 176.300 0.068 0.000 1.083 174 M CA -0.269 55.045 55.300 0.025 0.000 0.934 174 M CB 1.896 34.409 32.600 -0.146 0.000 1.852 174 M HN 0.749 nan 8.290 nan 0.000 0.502 175 S N 2.622 118.350 115.700 0.048 0.000 2.473 175 S HA 0.740 5.209 4.470 -0.001 0.000 0.307 175 S C -1.044 173.563 174.600 0.012 0.000 1.094 175 S CA -0.382 57.918 58.200 0.167 0.000 1.070 175 S CB 1.901 65.259 63.200 0.263 0.000 1.019 175 S HN 0.684 nan 8.310 nan 0.000 0.480 176 S N 3.062 118.784 115.700 0.037 0.000 2.552 176 S HA 0.714 5.184 4.470 -0.001 0.000 0.314 176 S C -1.096 173.613 174.600 0.182 0.000 1.099 176 S CA -0.387 57.865 58.200 0.086 0.000 1.070 176 S CB 0.964 64.222 63.200 0.097 0.000 0.998 176 S HN 0.844 nan 8.310 nan 0.000 0.474 177 T N 5.381 119.980 114.554 0.074 0.000 2.937 177 T HA 0.380 4.730 4.350 -0.001 0.000 0.297 177 T C -1.171 173.385 174.700 -0.239 0.000 0.991 177 T CA -0.532 61.526 62.100 -0.070 0.000 0.990 177 T CB 1.198 70.006 68.868 -0.099 0.000 0.991 177 T HN 0.520 nan 8.240 nan 0.000 0.440 178 L N 4.116 125.011 121.223 -0.546 0.000 2.290 178 L HA 0.625 4.964 4.340 -0.001 0.000 0.284 178 L C -0.104 176.491 176.870 -0.459 0.000 1.078 178 L CA 0.381 54.823 54.840 -0.663 0.000 0.815 178 L CB 0.419 41.721 42.059 -1.263 0.000 1.162 178 L HN 0.759 nan 8.230 nan 0.000 0.435 179 T N 5.947 120.313 114.554 -0.313 0.000 2.863 179 T HA 0.819 5.168 4.350 -0.001 0.000 0.285 179 T C -0.391 174.208 174.700 -0.168 0.000 1.009 179 T CA -0.613 61.351 62.100 -0.226 0.000 0.989 179 T CB 1.640 70.415 68.868 -0.156 0.000 1.004 179 T HN 0.485 nan 8.240 nan 0.000 0.455 180 L N 0.646 121.792 121.223 -0.130 0.000 2.630 180 L HA 0.586 4.926 4.340 -0.001 0.000 0.258 180 L C 0.183 177.043 176.870 -0.016 0.000 1.072 180 L CA -1.502 53.306 54.840 -0.053 0.000 0.885 180 L CB 2.006 44.062 42.059 -0.005 0.000 1.502 180 L HN 0.702 nan 8.230 nan 0.000 0.406 181 T N -2.534 112.036 114.554 0.027 0.000 2.813 181 T HA 0.087 4.436 4.350 -0.001 0.000 0.297 181 T C 0.788 175.542 174.700 0.090 0.000 1.036 181 T CA -0.560 61.565 62.100 0.042 0.000 1.044 181 T CB 1.410 70.306 68.868 0.047 0.000 0.993 181 T HN 0.718 nan 8.240 nan 0.000 0.535 182 K N 0.475 120.930 120.400 0.092 0.000 2.097 182 K HA -0.187 4.133 4.320 -0.001 0.000 0.206 182 K C 1.143 177.871 176.600 0.213 0.000 1.049 182 K CA 1.688 58.073 56.287 0.162 0.000 0.933 182 K CB -0.220 32.350 32.500 0.117 0.000 0.717 182 K HN 0.573 nan 8.250 nan 0.000 0.442 183 D N 0.927 121.405 120.400 0.130 0.000 2.081 183 D HA -0.198 4.442 4.640 -0.001 0.000 0.194 183 D C 1.711 178.089 176.300 0.129 0.000 0.986 183 D CA 1.387 55.446 54.000 0.100 0.000 0.837 183 D CB -0.603 40.236 40.800 0.065 0.000 0.985 183 D HN 0.296 nan 8.370 nan 0.000 0.448 184 E N -0.190 120.092 120.200 0.136 0.000 2.352 184 E HA -0.258 4.092 4.350 -0.001 0.000 0.203 184 E C 1.801 178.564 176.600 0.272 0.000 1.024 184 E CA 1.035 57.539 56.400 0.174 0.000 0.842 184 E CB -0.415 29.357 29.700 0.119 0.000 0.753 184 E HN 0.544 nan 8.360 nan 0.000 0.508 185 Y N 0.171 120.565 120.300 0.156 0.000 2.343 185 Y HA 0.233 4.783 4.550 -0.001 0.000 0.294 185 Y C 1.637 177.693 175.900 0.261 0.000 1.122 185 Y CA 1.325 59.569 58.100 0.240 0.000 1.173 185 Y CB -0.132 38.411 38.460 0.138 0.000 1.077 185 Y HN 0.040 nan 8.280 nan 0.000 0.542 186 E N 0.951 121.049 120.200 -0.171 0.000 2.204 186 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 186 E C 1.407 177.898 176.600 -0.183 0.000 0.990 186 E CA 0.998 57.217 56.400 -0.301 0.000 0.821 186 E CB -0.240 29.397 29.700 -0.105 0.000 0.750 186 E HN 0.469 nan 8.360 nan 0.000 0.477 187 R N 1.017 121.480 120.500 -0.061 0.000 2.823 187 R HA 0.042 4.382 4.340 -0.001 0.000 0.250 187 R C -0.379 175.688 176.300 -0.388 0.000 1.332 187 R CA 0.319 56.329 56.100 -0.150 0.000 1.259 187 R CB -0.162 30.078 30.300 -0.101 0.000 1.225 187 R HN 0.122 nan 8.270 nan 0.000 0.545 188 H N -1.174 117.771 119.070 -0.207 0.000 3.014 188 H HA 0.142 4.697 4.556 -0.001 0.000 0.337 188 H C -0.747 174.336 175.328 -0.409 0.000 1.320 188 H CA -0.789 55.093 56.048 -0.277 0.000 1.128 188 H CB 1.822 31.414 29.762 -0.282 0.000 1.862 188 H HN 0.107 nan 8.280 nan 0.000 0.536 189 N N -0.347 118.154 118.700 -0.332 0.000 2.677 189 N HA -0.054 4.685 4.740 -0.001 0.000 0.242 189 N C 0.124 175.327 175.510 -0.511 0.000 1.044 189 N CA 0.184 53.005 53.050 -0.383 0.000 0.934 189 N CB 0.822 39.162 38.487 -0.246 0.000 1.595 189 N HN 0.310 nan 8.380 nan 0.000 0.459 190 S N 0.181 115.647 115.700 -0.391 0.000 2.510 190 S HA 0.140 4.609 4.470 -0.001 0.000 0.279 190 S C -1.236 173.168 174.600 -0.326 0.000 1.284 190 S CA -0.109 57.922 58.200 -0.283 0.000 1.059 190 S CB -0.228 62.897 63.200 -0.126 0.000 0.901 190 S HN 0.253 nan 8.310 nan 0.000 0.491 191 Y N 3.081 123.403 120.300 0.036 0.000 2.402 191 Y HA 0.311 4.861 4.550 -0.001 0.000 0.325 191 Y C 0.443 176.545 175.900 0.338 0.000 1.009 191 Y CA -0.966 57.294 58.100 0.265 0.000 1.278 191 Y CB 1.846 40.591 38.460 0.475 0.000 1.105 191 Y HN 0.757 nan 8.280 nan 0.000 0.476 192 T N -0.041 114.761 114.554 0.413 0.000 2.807 192 T HA 0.453 4.803 4.350 -0.001 0.000 0.279 192 T C -0.697 174.057 174.700 0.090 0.000 0.993 192 T CA -0.700 61.532 62.100 0.221 0.000 0.970 192 T CB 1.130 70.066 68.868 0.114 0.000 0.950 192 T HN 0.643 nan 8.240 nan 0.000 0.441 193 c N 3.490 122.014 118.600 -0.127 0.000 2.341 193 c HA 0.678 5.248 4.570 -0.001 0.000 0.338 193 c C -0.246 173.628 174.090 -0.360 0.000 1.257 193 c CA -0.275 55.715 56.329 -0.564 0.000 1.883 193 c CB -0.027 42.075 42.510 -0.681 0.000 2.334 193 c HN 1.037 nan 8.230 nan 0.000 0.524 194 E N 3.408 123.364 120.200 -0.407 0.000 2.316 194 E HA 0.527 4.877 4.350 -0.001 0.000 0.254 194 E C -1.048 175.418 176.600 -0.223 0.000 0.902 194 E CA -0.128 56.130 56.400 -0.238 0.000 0.801 194 E CB 1.745 31.353 29.700 -0.154 0.000 1.270 194 E HN 0.880 nan 8.360 nan 0.000 0.414 195 A N 2.698 125.406 122.820 -0.186 0.000 2.304 195 A HA 0.610 4.929 4.320 -0.001 0.000 0.323 195 A C -0.273 177.245 177.584 -0.110 0.000 1.195 195 A CA -0.451 51.485 52.037 -0.168 0.000 0.826 195 A CB 1.167 20.049 19.000 -0.196 0.000 1.184 195 A HN 0.397 nan 8.150 nan 0.000 0.496 196 T N 3.275 117.775 114.554 -0.090 0.000 2.809 196 T HA 0.445 4.794 4.350 -0.001 0.000 0.296 196 T C -0.642 174.049 174.700 -0.014 0.000 1.015 196 T CA -0.132 61.941 62.100 -0.044 0.000 0.954 196 T CB 0.090 68.934 68.868 -0.039 0.000 0.950 196 T HN 0.708 nan 8.240 nan 0.000 0.450 197 H N 2.287 121.286 119.070 -0.118 0.000 2.679 197 H HA 0.408 4.963 4.556 -0.001 0.000 0.367 197 H C 0.951 176.242 175.328 -0.062 0.000 1.162 197 H CA -1.029 54.948 56.048 -0.118 0.000 1.181 197 H CB 1.809 31.464 29.762 -0.179 0.000 1.693 197 H HN 0.497 nan 8.280 nan 0.000 0.538 198 K N 1.402 121.910 120.400 0.180 0.000 2.189 198 K HA -0.195 4.125 4.320 -0.001 0.000 0.207 198 K C 1.248 178.018 176.600 0.283 0.000 1.046 198 K CA 2.311 58.706 56.287 0.182 0.000 0.928 198 K CB -0.114 32.386 32.500 0.001 0.000 0.720 198 K HN 0.763 nan 8.250 nan 0.000 0.458 199 T N -2.053 112.760 114.554 0.432 0.000 2.833 199 T HA -0.070 4.280 4.350 -0.001 0.000 0.269 199 T C 1.238 175.955 174.700 0.028 0.000 1.054 199 T CA 0.992 63.137 62.100 0.075 0.000 1.135 199 T CB -0.029 68.721 68.868 -0.198 0.000 0.869 199 T HN 0.133 nan 8.240 nan 0.000 0.466 200 S N -0.513 115.204 115.700 0.029 0.000 2.548 200 S HA 0.499 4.969 4.470 -0.001 0.000 0.286 200 S C 0.775 175.385 174.600 0.017 0.000 1.098 200 S CA -0.464 57.740 58.200 0.006 0.000 0.930 200 S CB 1.912 65.096 63.200 -0.026 0.000 1.070 200 S HN 0.280 nan 8.310 nan 0.000 0.480 201 T N 1.598 116.157 114.554 0.008 0.000 2.976 201 T HA 0.080 4.429 4.350 -0.001 0.000 0.257 201 T C 0.847 175.545 174.700 -0.004 0.000 1.051 201 T CA 0.615 62.718 62.100 0.005 0.000 1.141 201 T CB -0.369 68.501 68.868 0.003 0.000 0.881 201 T HN 0.759 nan 8.240 nan 0.000 0.461 202 S N 3.076 118.771 115.700 -0.008 0.000 2.494 202 S HA 0.344 4.814 4.470 -0.001 0.000 0.312 202 S C -2.648 171.938 174.600 -0.023 0.000 1.121 202 S CA -1.551 56.640 58.200 -0.014 0.000 1.068 202 S CB -0.247 62.945 63.200 -0.013 0.000 1.141 202 S HN 0.131 nan 8.310 nan 0.000 0.527 203 P HA -0.069 nan 4.420 nan 0.000 0.267 203 P C -0.398 176.872 177.300 -0.050 0.000 1.158 203 P CA 0.419 63.493 63.100 -0.042 0.000 0.756 203 P CB 0.320 31.993 31.700 -0.045 0.000 0.766 204 I N 2.456 122.986 120.570 -0.067 0.000 2.315 204 I HA 0.203 4.372 4.170 -0.001 0.000 0.291 204 I C 0.705 176.772 176.117 -0.083 0.000 1.006 204 I CA -0.756 60.503 61.300 -0.069 0.000 1.265 204 I CB 1.323 39.276 38.000 -0.079 0.000 1.387 204 I HN 0.125 nan 8.210 nan 0.000 0.475 205 V N 4.568 124.442 119.914 -0.066 0.000 2.815 205 V HA 0.690 4.809 4.120 -0.001 0.000 0.314 205 V C -0.672 175.389 176.094 -0.055 0.000 1.064 205 V CA -0.600 61.657 62.300 -0.072 0.000 0.952 205 V CB 2.165 33.959 31.823 -0.048 0.000 1.020 205 V HN 0.633 nan 8.190 nan 0.000 0.439 206 K N 2.890 123.252 120.400 -0.062 0.000 2.619 206 K HA 0.571 4.891 4.320 -0.001 0.000 0.251 206 K C -1.091 175.529 176.600 0.034 0.000 0.987 206 K CA -0.091 56.181 56.287 -0.025 0.000 0.844 206 K CB 2.137 34.609 32.500 -0.046 0.000 1.237 206 K HN 1.189 nan 8.250 nan 0.000 0.447 207 S N 2.057 117.818 115.700 0.102 0.000 2.627 207 S HA 0.851 5.321 4.470 -0.001 0.000 0.283 207 S C -0.571 174.221 174.600 0.320 0.000 1.127 207 S CA -0.881 57.467 58.200 0.247 0.000 0.863 207 S CB 1.721 65.041 63.200 0.201 0.000 1.121 207 S HN 0.520 nan 8.310 nan 0.000 0.479 208 F N -0.749 119.265 119.950 0.106 0.000 2.664 208 F HA 0.790 5.317 4.527 -0.001 0.000 0.317 208 F C -1.394 174.491 175.800 0.141 0.000 1.108 208 F CA -1.081 56.974 58.000 0.092 0.000 0.957 208 F CB 1.567 40.615 39.000 0.081 0.000 1.365 208 F HN 0.539 nan 8.300 nan 0.000 0.475 209 N N 1.342 119.835 118.700 -0.346 0.000 2.287 209 N HA 0.313 5.052 4.740 -0.001 0.000 0.289 209 N C -0.106 175.197 175.510 -0.345 0.000 1.066 209 N CA -0.779 51.992 53.050 -0.466 0.000 0.841 209 N CB 2.772 41.128 38.487 -0.218 0.000 1.599 209 N HN 0.724 nan 8.380 nan 0.000 0.476 210 R N 0.989 121.283 120.500 -0.343 0.000 2.143 210 R HA -0.148 4.192 4.340 -0.001 0.000 0.239 210 R C 1.181 177.440 176.300 -0.068 0.000 1.126 210 R CA 2.017 58.033 56.100 -0.140 0.000 0.927 210 R CB -0.475 29.714 30.300 -0.184 0.000 0.860 210 R HN 0.660 nan 8.270 nan 0.000 0.433 211 A N 0.000 122.764 122.820 -0.094 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 211 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 211 A CB 0.000 18.958 19.000 -0.069 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486