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 2adf_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASLGGKVT ITcKASQDIN KYIAWYQHKP GKGPRLLIHY DATA SEQUENCE TSTLQPGIPS RFSGSGSGRD YSFSISNLEP EDIATYYcLQ YDNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFN 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 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 2 I N 3.124 123.689 120.570 -0.008 0.000 2.342 2 I HA 0.222 4.392 4.170 0.001 0.000 0.291 2 I C -0.024 176.091 176.117 -0.003 0.000 1.010 2 I CA -0.562 60.735 61.300 -0.006 0.000 1.308 2 I CB 0.998 38.989 38.000 -0.016 0.000 1.400 2 I HN -0.102 nan 8.210 nan 0.000 0.488 3 Q N 6.942 126.747 119.800 0.009 0.000 2.214 3 Q HA 0.561 4.901 4.340 0.001 0.000 0.251 3 Q C -0.809 175.204 176.000 0.020 0.000 0.936 3 Q CA -0.692 55.121 55.803 0.018 0.000 0.894 3 Q CB 2.329 31.082 28.738 0.026 0.000 1.252 3 Q HN 0.463 nan 8.270 nan 0.000 0.448 4 M N 1.726 121.342 119.600 0.028 0.000 2.093 4 M HA 0.278 4.758 4.480 0.001 0.000 0.297 4 M C -0.904 175.432 176.300 0.060 0.000 0.938 4 M CA -0.355 54.964 55.300 0.031 0.000 0.920 4 M CB 1.603 34.203 32.600 0.000 0.000 1.517 4 M HN 0.405 nan 8.290 nan 0.000 0.427 5 T N 3.142 117.739 114.554 0.072 0.000 2.811 5 T HA 0.328 4.678 4.350 0.001 0.000 0.309 5 T C 0.024 174.791 174.700 0.111 0.000 1.005 5 T CA -0.226 61.925 62.100 0.084 0.000 0.955 5 T CB 0.648 69.561 68.868 0.075 0.000 0.970 5 T HN 0.533 nan 8.240 nan 0.000 0.496 6 Q N 2.448 122.319 119.800 0.119 0.000 2.257 6 Q HA 0.566 4.906 4.340 0.001 0.000 0.255 6 Q C -0.994 175.090 176.000 0.140 0.000 0.920 6 Q CA -0.397 55.501 55.803 0.158 0.000 0.927 6 Q CB 0.769 29.605 28.738 0.165 0.000 1.229 6 Q HN 0.548 nan 8.270 nan 0.000 0.433 7 S N 4.753 120.548 115.700 0.158 0.000 2.540 7 S HA 0.607 5.077 4.470 0.001 0.000 0.275 7 S C -2.630 172.044 174.600 0.124 0.000 1.123 7 S CA -0.984 57.288 58.200 0.120 0.000 0.907 7 S CB 1.974 65.232 63.200 0.098 0.000 1.081 7 S HN 0.600 nan 8.310 nan 0.000 0.476 8 P HA 0.321 nan 4.420 nan 0.000 0.284 8 P C 0.474 177.819 177.300 0.075 0.000 1.292 8 P CA -0.565 62.580 63.100 0.074 0.000 0.800 8 P CB 0.580 32.315 31.700 0.058 0.000 1.188 9 S N -1.722 114.012 115.700 0.057 0.000 2.470 9 S HA 0.060 4.531 4.470 0.001 0.000 0.225 9 S C 0.818 175.444 174.600 0.044 0.000 1.006 9 S CA 0.320 58.548 58.200 0.047 0.000 0.934 9 S CB -0.790 62.431 63.200 0.036 0.000 0.778 9 S HN 0.668 nan 8.310 nan 0.000 0.517 10 S N 0.019 115.748 115.700 0.049 0.000 2.564 10 S HA 0.788 5.258 4.470 0.001 0.000 0.274 10 S C -1.168 173.469 174.600 0.062 0.000 1.124 10 S CA -1.012 57.220 58.200 0.055 0.000 0.869 10 S CB 1.543 64.766 63.200 0.037 0.000 1.105 10 S HN 0.279 nan 8.310 nan 0.000 0.472 11 L N 1.289 122.558 121.223 0.076 0.000 2.371 11 L HA 0.841 5.181 4.340 0.001 0.000 0.262 11 L C -0.590 176.329 176.870 0.081 0.000 1.006 11 L CA -0.607 54.274 54.840 0.068 0.000 0.818 11 L CB 2.418 44.513 42.059 0.060 0.000 1.354 11 L HN 0.847 nan 8.230 nan 0.000 0.415 12 S N 1.349 117.093 115.700 0.072 0.000 2.720 12 S HA 0.871 5.341 4.470 0.001 0.000 0.278 12 S C -1.331 173.309 174.600 0.066 0.000 1.172 12 S CA -0.211 58.047 58.200 0.096 0.000 1.019 12 S CB 1.367 64.643 63.200 0.126 0.000 1.049 12 S HN 0.795 nan 8.310 nan 0.000 0.483 13 A N 3.167 126.017 122.820 0.049 0.000 2.587 13 A HA 0.840 5.160 4.320 0.001 0.000 0.293 13 A C -0.307 177.275 177.584 -0.004 0.000 1.087 13 A CA -0.699 51.346 52.037 0.014 0.000 0.692 13 A CB 1.527 20.518 19.000 -0.015 0.000 1.291 13 A HN 0.697 nan 8.150 nan 0.000 0.407 14 S N 0.404 116.091 115.700 -0.021 0.000 2.593 14 S HA 0.418 4.889 4.470 0.001 0.000 0.269 14 S C 0.343 174.916 174.600 -0.046 0.000 1.334 14 S CA -0.444 57.732 58.200 -0.039 0.000 1.015 14 S CB 0.204 63.381 63.200 -0.039 0.000 0.912 14 S HN 0.521 nan 8.310 nan 0.000 0.541 15 L N 1.988 123.180 121.223 -0.052 0.000 2.540 15 L HA 0.223 4.563 4.340 0.001 0.000 0.276 15 L C 1.586 178.424 176.870 -0.054 0.000 1.212 15 L CA 0.674 55.483 54.840 -0.051 0.000 0.893 15 L CB -0.445 41.584 42.059 -0.049 0.000 1.138 15 L HN 1.087 nan 8.230 nan 0.000 0.491 16 G N 2.107 110.870 108.800 -0.063 0.000 2.217 16 G HA2 -0.205 3.756 3.960 0.001 0.000 0.246 16 G HA3 -0.205 3.756 3.960 0.001 0.000 0.246 16 G C 0.508 175.361 174.900 -0.077 0.000 0.990 16 G CA -0.155 44.904 45.100 -0.067 0.000 0.627 16 G HN 1.009 nan 8.290 nan 0.000 0.522 17 G N -0.310 108.444 108.800 -0.077 0.000 2.588 17 G HA2 0.583 4.543 3.960 0.001 0.000 0.281 17 G HA3 0.583 4.543 3.960 0.001 0.000 0.281 17 G C -0.186 174.645 174.900 -0.114 0.000 1.236 17 G CA -0.334 44.717 45.100 -0.082 0.000 0.969 17 G HN 0.450 nan 8.290 nan 0.000 0.504 18 K N -0.729 119.601 120.400 -0.115 0.000 2.316 18 K HA 0.567 4.888 4.320 0.001 0.000 0.251 18 K C -0.687 175.826 176.600 -0.144 0.000 0.934 18 K CA -0.741 55.453 56.287 -0.155 0.000 0.802 18 K CB 2.458 34.867 32.500 -0.152 0.000 1.171 18 K HN 0.443 nan 8.250 nan 0.000 0.426 19 V N -1.528 118.272 119.914 -0.189 0.000 2.914 19 V HA 0.697 4.818 4.120 0.001 0.000 0.314 19 V C -0.641 175.329 176.094 -0.206 0.000 1.084 19 V CA -0.562 61.643 62.300 -0.158 0.000 0.963 19 V CB 2.011 33.759 31.823 -0.126 0.000 1.025 19 V HN 0.729 nan 8.190 nan 0.000 0.432 20 T N 3.840 118.312 114.554 -0.136 0.000 2.886 20 T HA 0.739 5.089 4.350 0.001 0.000 0.292 20 T C -0.638 174.040 174.700 -0.037 0.000 1.012 20 T CA -0.188 61.831 62.100 -0.134 0.000 0.982 20 T CB 1.442 70.247 68.868 -0.106 0.000 1.018 20 T HN 0.698 nan 8.240 nan 0.000 0.451 21 I N 1.552 122.123 120.570 0.001 0.000 2.530 21 I HA 0.488 4.659 4.170 0.001 0.000 0.297 21 I C 0.148 176.367 176.117 0.170 0.000 1.011 21 I CA -0.670 60.706 61.300 0.126 0.000 1.107 21 I CB 2.347 40.491 38.000 0.240 0.000 1.285 21 I HN 0.439 nan 8.210 nan 0.000 0.436 22 T N 3.922 118.623 114.554 0.244 0.000 2.855 22 T HA 0.461 4.812 4.350 0.001 0.000 0.281 22 T C -1.191 173.738 174.700 0.382 0.000 1.007 22 T CA -0.233 62.035 62.100 0.280 0.000 1.009 22 T CB 0.974 69.939 68.868 0.161 0.000 0.983 22 T HN 0.533 nan 8.240 nan 0.000 0.455 23 c N 3.503 122.362 118.600 0.431 0.000 2.431 23 c HA 0.621 5.191 4.570 0.001 0.000 0.321 23 c C -0.187 174.065 174.090 0.270 0.000 1.202 23 c CA -1.041 55.475 56.329 0.312 0.000 1.398 23 c CB 1.012 43.644 42.510 0.203 0.000 2.047 23 c HN 0.876 nan 8.230 nan 0.000 0.465 24 K N 2.634 123.142 120.400 0.180 0.000 2.307 24 K HA 0.743 5.064 4.320 0.001 0.000 0.263 24 K C -0.325 176.348 176.600 0.122 0.000 0.973 24 K CA -0.112 56.265 56.287 0.149 0.000 0.846 24 K CB 1.250 33.810 32.500 0.100 0.000 1.100 24 K HN 0.833 nan 8.250 nan 0.000 0.438 25 A N 2.022 124.924 122.820 0.138 0.000 2.293 25 A HA 0.236 4.557 4.320 0.001 0.000 0.302 25 A C 0.917 178.540 177.584 0.066 0.000 1.119 25 A CA -0.266 51.824 52.037 0.088 0.000 0.823 25 A CB 0.845 19.901 19.000 0.093 0.000 1.097 25 A HN 0.912 nan 8.150 nan 0.000 0.491 26 S N 0.115 115.841 115.700 0.043 0.000 2.515 26 S HA 0.038 4.508 4.470 0.001 0.000 0.231 26 S C 0.546 175.165 174.600 0.032 0.000 0.987 26 S CA 0.956 59.177 58.200 0.034 0.000 0.936 26 S CB -0.539 62.676 63.200 0.025 0.000 0.766 26 S HN 0.947 nan 8.310 nan 0.000 0.528 27 Q N -0.694 119.129 119.800 0.038 0.000 2.630 27 Q HA 0.406 4.746 4.340 0.001 0.000 0.295 27 Q C -1.948 174.084 176.000 0.053 0.000 0.944 27 Q CA -1.082 54.743 55.803 0.037 0.000 0.766 27 Q CB 0.235 28.988 28.738 0.025 0.000 1.471 27 Q HN -0.016 nan 8.270 nan 0.000 0.416 28 D N 1.392 121.822 120.400 0.050 0.000 2.472 28 D HA 0.049 4.690 4.640 0.001 0.000 0.248 28 D C 0.533 176.877 176.300 0.073 0.000 1.174 28 D CA 0.207 54.247 54.000 0.067 0.000 0.883 28 D CB 0.604 41.432 40.800 0.046 0.000 1.149 28 D HN 0.598 nan 8.370 nan 0.000 0.488 29 I N -0.229 120.403 120.570 0.104 0.000 3.976 29 I HA 0.249 4.420 4.170 0.001 0.000 0.337 29 I C -0.059 176.096 176.117 0.062 0.000 1.359 29 I CA -0.590 60.741 61.300 0.053 0.000 1.098 29 I CB -0.518 37.461 38.000 -0.036 0.000 1.027 29 I HN 0.249 nan 8.210 nan 0.000 0.394 30 N N 2.524 121.271 118.700 0.078 0.000 2.725 30 N HA -0.227 4.514 4.740 0.001 0.000 0.249 30 N C 0.178 175.536 175.510 -0.253 0.000 1.103 30 N CA 0.914 53.970 53.050 0.010 0.000 0.707 30 N CB -1.002 37.567 38.487 0.137 0.000 1.043 30 N HN 0.562 nan 8.380 nan 0.000 0.553 31 K N -3.807 116.479 120.400 -0.189 0.000 3.547 31 K HA -0.264 4.057 4.320 0.001 0.000 0.309 31 K C -0.871 175.298 176.600 -0.718 0.000 1.324 31 K CA 1.326 57.331 56.287 -0.470 0.000 0.988 31 K CB -1.314 30.693 32.500 -0.822 0.000 1.261 31 K HN 0.430 nan 8.250 nan 0.000 0.444 32 Y N 1.089 121.162 120.300 -0.379 0.000 2.724 32 Y HA 0.334 4.884 4.550 0.001 0.000 0.354 32 Y C 0.522 175.974 175.900 -0.747 0.000 1.270 32 Y CA -0.122 57.545 58.100 -0.722 0.000 1.902 32 Y CB 0.080 37.984 38.460 -0.926 0.000 1.981 32 Y HN 0.164 nan 8.280 nan 0.000 0.428 33 I N 1.012 121.398 120.570 -0.307 0.000 2.569 33 I HA 0.836 5.006 4.170 0.001 0.000 0.296 33 I C -0.830 175.351 176.117 0.107 0.000 1.028 33 I CA -0.820 60.341 61.300 -0.232 0.000 1.082 33 I CB 1.438 39.016 38.000 -0.705 0.000 1.264 33 I HN 0.315 nan 8.210 nan 0.000 0.429 34 A N 5.665 128.494 122.820 0.016 0.000 2.423 34 A HA 0.779 5.099 4.320 0.001 0.000 0.304 34 A C -2.233 175.170 177.584 -0.302 0.000 1.104 34 A CA -0.445 51.582 52.037 -0.017 0.000 0.757 34 A CB 1.019 20.003 19.000 -0.026 0.000 1.313 34 A HN 0.738 nan 8.150 nan 0.000 0.423 35 W N -0.307 120.896 121.300 -0.162 0.000 2.785 35 W HA 0.671 5.331 4.660 0.001 0.000 0.333 35 W C -1.258 175.015 176.519 -0.411 0.000 1.062 35 W CA -0.017 57.207 57.345 -0.201 0.000 1.233 35 W CB 1.565 30.820 29.460 -0.342 0.000 1.413 35 W HN 0.611 nan 8.180 nan 0.000 0.489 36 Y N 1.083 121.526 120.300 0.237 0.000 2.485 36 Y HA 0.391 4.942 4.550 0.001 0.000 0.345 36 Y C -0.057 175.956 175.900 0.188 0.000 0.998 36 Y CA -1.300 56.917 58.100 0.195 0.000 1.059 36 Y CB 2.261 40.844 38.460 0.206 0.000 1.234 36 Y HN 0.291 nan 8.280 nan 0.000 0.461 37 Q N 2.968 122.890 119.800 0.204 0.000 2.316 37 Q HA 0.300 4.641 4.340 0.001 0.000 0.264 37 Q C -1.734 174.309 176.000 0.073 0.000 0.987 37 Q CA -0.625 55.114 55.803 -0.106 0.000 0.852 37 Q CB 1.254 29.942 28.738 -0.083 0.000 1.287 37 Q HN 0.892 nan 8.270 nan 0.000 0.448 38 H N 3.910 122.907 119.070 -0.121 0.000 2.823 38 H HA 0.387 4.943 4.556 0.001 0.000 0.332 38 H C -1.261 174.039 175.328 -0.046 0.000 0.980 38 H CA -0.671 55.368 56.048 -0.014 0.000 1.286 38 H CB 1.181 31.000 29.762 0.095 0.000 1.541 38 H HN 0.553 nan 8.280 nan 0.000 0.521 39 K N 5.488 125.749 120.400 -0.232 0.000 2.138 39 K HA 0.308 4.628 4.320 0.001 0.000 0.263 39 K C -2.626 173.713 176.600 -0.434 0.000 0.965 39 K CA -2.020 54.105 56.287 -0.270 0.000 0.868 39 K CB 1.508 33.951 32.500 -0.096 0.000 1.083 39 K HN 0.430 nan 8.250 nan 0.000 0.443 40 P HA -0.071 nan 4.420 nan 0.000 0.261 40 P C 0.462 177.696 177.300 -0.111 0.000 1.183 40 P CA 0.923 63.889 63.100 -0.222 0.000 0.761 40 P CB 0.318 31.955 31.700 -0.104 0.000 0.785 41 G N 1.751 110.522 108.800 -0.048 0.000 2.143 41 G HA2 -0.245 3.715 3.960 0.001 0.000 0.249 41 G HA3 -0.245 3.715 3.960 0.001 0.000 0.249 41 G C 0.005 174.926 174.900 0.035 0.000 0.981 41 G CA -0.059 45.047 45.100 0.010 0.000 0.665 41 G HN 0.555 nan 8.290 nan 0.000 0.528 42 K N -0.476 119.970 120.400 0.077 0.000 2.400 42 K HA 0.619 4.940 4.320 0.001 0.000 0.246 42 K C 0.572 177.276 176.600 0.174 0.000 0.995 42 K CA -0.480 55.865 56.287 0.096 0.000 0.840 42 K CB 1.849 34.394 32.500 0.074 0.000 1.293 42 K HN 0.291 nan 8.250 nan 0.000 0.445 43 G N 2.003 110.852 108.800 0.082 0.000 2.442 43 G HA2 0.270 4.230 3.960 0.001 0.000 0.249 43 G HA3 0.270 4.230 3.960 0.001 0.000 0.249 43 G C -2.345 172.589 174.900 0.058 0.000 1.263 43 G CA -0.781 44.328 45.100 0.015 0.000 0.846 43 G HN 0.233 nan 8.290 nan 0.000 0.555 44 P HA 0.075 nan 4.420 nan 0.000 0.267 44 P C -0.118 177.267 177.300 0.141 0.000 1.201 44 P CA 0.086 63.197 63.100 0.019 0.000 0.775 44 P CB 0.510 32.090 31.700 -0.200 0.000 0.854 45 R N 2.608 123.229 120.500 0.202 0.000 2.393 45 R HA 0.390 4.730 4.340 0.001 0.000 0.315 45 R C -0.924 175.449 176.300 0.120 0.000 0.952 45 R CA -1.007 55.174 56.100 0.135 0.000 0.842 45 R CB 0.395 30.731 30.300 0.060 0.000 1.163 45 R HN 0.318 nan 8.270 nan 0.000 0.450 46 L N 5.996 127.239 121.223 0.032 0.000 2.477 46 L HA 0.122 4.462 4.340 0.001 0.000 0.272 46 L C -0.047 176.710 176.870 -0.188 0.000 1.157 46 L CA 0.605 55.264 54.840 -0.301 0.000 0.889 46 L CB 0.715 42.659 42.059 -0.192 0.000 1.158 46 L HN 0.869 nan 8.230 nan 0.000 0.473 47 L N 5.323 126.418 121.223 -0.213 0.000 2.349 47 L HA 0.332 4.672 4.340 0.001 0.000 0.200 47 L C 0.252 177.131 176.870 0.016 0.000 1.064 47 L CA 0.270 55.053 54.840 -0.095 0.000 0.821 47 L CB 0.059 42.084 42.059 -0.058 0.000 1.027 47 L HN 0.477 nan 8.230 nan 0.000 0.476 48 I N -0.503 120.102 120.570 0.059 0.000 2.656 48 I HA 0.258 4.428 4.170 0.001 0.000 0.292 48 I C -0.933 175.280 176.117 0.160 0.000 1.144 48 I CA -0.743 60.644 61.300 0.145 0.000 1.038 48 I CB 2.315 40.489 38.000 0.289 0.000 1.244 48 I HN 0.105 nan 8.210 nan 0.000 0.420 49 H N 3.729 122.885 119.070 0.143 0.000 2.797 49 H HA 0.324 4.880 4.556 0.001 0.000 0.362 49 H C -0.504 175.032 175.328 0.347 0.000 1.183 49 H CA -1.075 55.097 56.048 0.207 0.000 1.197 49 H CB 1.044 30.885 29.762 0.132 0.000 1.835 49 H HN 0.668 nan 8.280 nan 0.000 0.567 50 Y N 1.232 121.765 120.300 0.388 0.000 3.001 50 Y HA -0.369 4.181 4.550 0.001 0.000 0.207 50 Y C 0.783 176.722 175.900 0.065 0.000 1.231 50 Y CA 1.741 59.952 58.100 0.185 0.000 1.024 50 Y CB -1.886 36.689 38.460 0.191 0.000 1.267 50 Y HN 1.153 nan 8.280 nan 0.000 0.501 51 T N -2.350 112.202 114.554 -0.003 0.000 12.655 51 T HA -0.346 4.004 4.350 0.001 0.000 0.417 51 T C 1.066 175.870 174.700 0.174 0.000 1.457 51 T CA 2.027 64.175 62.100 0.080 0.000 2.398 51 T CB -1.525 67.317 68.868 -0.044 0.000 2.819 51 T HN 0.494 nan 8.240 nan 0.000 0.750 52 S N -0.052 115.694 115.700 0.076 0.000 2.728 52 S HA 0.248 4.718 4.470 0.001 0.000 0.257 52 S C 0.244 174.855 174.600 0.018 0.000 1.060 52 S CA 0.030 58.269 58.200 0.065 0.000 1.126 52 S CB 1.172 64.398 63.200 0.043 0.000 1.099 52 S HN 0.600 nan 8.310 nan 0.000 0.617 53 T N 3.630 118.135 114.554 -0.081 0.000 2.723 53 T HA 0.401 4.751 4.350 0.001 0.000 0.297 53 T C 0.031 174.629 174.700 -0.169 0.000 0.925 53 T CA -0.064 61.916 62.100 -0.200 0.000 1.030 53 T CB 0.273 68.859 68.868 -0.470 0.000 0.905 53 T HN 0.196 nan 8.240 nan 0.000 0.502 54 L N 3.665 124.881 121.223 -0.012 0.000 2.456 54 L HA 0.157 4.497 4.340 0.001 0.000 0.272 54 L C 1.015 177.943 176.870 0.096 0.000 1.189 54 L CA -0.799 54.074 54.840 0.055 0.000 0.846 54 L CB 0.361 42.465 42.059 0.075 0.000 1.111 54 L HN 0.434 nan 8.230 nan 0.000 0.475 55 Q N 2.922 122.791 119.800 0.115 0.000 2.421 55 Q HA 0.208 4.548 4.340 0.001 0.000 0.255 55 Q C -2.098 173.950 176.000 0.079 0.000 1.013 55 Q CA -1.882 53.994 55.803 0.122 0.000 0.895 55 Q CB -0.071 28.708 28.738 0.069 0.000 1.271 55 Q HN 0.297 nan 8.270 nan 0.000 0.460 56 P HA 0.003 nan 4.420 nan 0.000 0.264 56 P C 0.579 177.904 177.300 0.042 0.000 1.183 56 P CA 1.244 64.376 63.100 0.053 0.000 0.763 56 P CB 0.325 32.051 31.700 0.043 0.000 0.807 57 G N 2.577 111.403 108.800 0.044 0.000 2.199 57 G HA2 -0.208 3.753 3.960 0.001 0.000 0.254 57 G HA3 -0.208 3.753 3.960 0.001 0.000 0.254 57 G C 0.174 175.103 174.900 0.048 0.000 0.982 57 G CA -0.475 44.650 45.100 0.042 0.000 0.632 57 G HN 0.474 nan 8.290 nan 0.000 0.529 58 I N 2.492 123.090 120.570 0.047 0.000 2.416 58 I HA 0.280 4.450 4.170 0.001 0.000 0.288 58 I C -1.582 174.616 176.117 0.135 0.000 1.051 58 I CA -2.565 58.764 61.300 0.049 0.000 1.375 58 I CB 0.314 38.311 38.000 -0.005 0.000 1.407 58 I HN -0.097 nan 8.210 nan 0.000 0.516 59 P HA 0.041 nan 4.420 nan 0.000 0.267 59 P C 0.807 178.250 177.300 0.238 0.000 1.200 59 P CA -0.051 63.189 63.100 0.233 0.000 0.772 59 P CB 0.434 32.308 31.700 0.290 0.000 0.855 60 S N 2.149 117.918 115.700 0.114 0.000 2.555 60 S HA -0.130 4.340 4.470 0.001 0.000 0.230 60 S C 1.376 175.977 174.600 0.001 0.000 0.978 60 S CA 0.156 58.395 58.200 0.064 0.000 0.934 60 S CB -0.652 62.565 63.200 0.027 0.000 0.766 60 S HN 0.547 nan 8.310 nan 0.000 0.533 61 R N 0.006 120.475 120.500 -0.051 0.000 2.280 61 R HA 0.143 4.483 4.340 0.001 0.000 0.207 61 R C -0.492 175.569 176.300 -0.398 0.000 1.043 61 R CA 0.216 56.177 56.100 -0.231 0.000 1.006 61 R CB -0.557 29.567 30.300 -0.294 0.000 0.885 61 R HN 0.412 nan 8.270 nan 0.000 0.467 62 F N 2.165 122.047 119.950 -0.114 0.000 2.410 62 F HA 0.277 4.805 4.527 0.001 0.000 0.348 62 F C 0.660 176.353 175.800 -0.178 0.000 1.106 62 F CA -0.229 57.663 58.000 -0.179 0.000 1.163 62 F CB 1.547 40.553 39.000 0.011 0.000 1.129 62 F HN 0.074 nan 8.300 nan 0.000 0.516 63 S N 1.322 116.919 115.700 -0.172 0.000 2.607 63 S HA 0.951 5.421 4.470 0.001 0.000 0.273 63 S C -0.775 173.730 174.600 -0.158 0.000 1.148 63 S CA -0.743 57.386 58.200 -0.118 0.000 0.833 63 S CB 1.841 64.957 63.200 -0.140 0.000 1.130 63 S HN 0.989 nan 8.310 nan 0.000 0.470 64 G N 0.117 108.898 108.800 -0.032 0.000 2.659 64 G HA2 0.754 4.714 3.960 0.001 0.000 0.296 64 G HA3 0.754 4.714 3.960 0.001 0.000 0.296 64 G C -0.899 174.041 174.900 0.068 0.000 1.369 64 G CA -0.292 44.821 45.100 0.020 0.000 0.937 64 G HN 1.663 nan 8.290 nan 0.000 0.485 65 S N -0.962 114.808 115.700 0.117 0.000 2.656 65 S HA 0.983 5.453 4.470 0.001 0.000 0.273 65 S C -0.036 174.660 174.600 0.160 0.000 1.168 65 S CA -0.015 58.243 58.200 0.095 0.000 0.817 65 S CB 1.736 64.945 63.200 0.016 0.000 1.146 65 S HN 2.674 nan 8.310 nan 0.000 0.475 66 G N -0.158 108.658 108.800 0.028 0.000 2.354 66 G HA2 0.491 4.452 3.960 0.001 0.000 0.582 66 G HA3 0.491 4.452 3.960 0.001 0.000 0.582 66 G C -0.660 174.048 174.900 -0.319 0.000 1.316 66 G CA 0.218 45.197 45.100 -0.202 0.000 0.995 66 G HN 2.392 nan 8.290 nan 0.000 0.573 67 S N -1.651 113.638 115.700 -0.686 0.000 2.627 67 S HA 0.929 5.400 4.470 0.001 0.000 0.268 67 S C 1.076 175.399 174.600 -0.462 0.000 1.130 67 S CA 0.718 58.660 58.200 -0.430 0.000 0.819 67 S CB 1.103 64.199 63.200 -0.172 0.000 1.100 67 S HN 3.124 nan 8.310 nan 0.000 0.465 68 G N 2.047 110.761 108.800 -0.143 0.000 2.574 68 G HA2 -0.320 3.641 3.960 0.001 0.000 0.301 68 G HA3 -0.320 3.641 3.960 0.001 0.000 0.301 68 G C 0.474 175.391 174.900 0.028 0.000 1.166 68 G CA 0.564 45.631 45.100 -0.056 0.000 0.971 68 G HN 0.995 nan 8.290 nan 0.000 0.542 69 R N 1.100 121.585 120.500 -0.025 0.000 2.308 69 R HA 0.229 4.569 4.340 0.001 0.000 0.202 69 R C -0.345 175.986 176.300 0.050 0.000 0.898 69 R CA 0.471 56.623 56.100 0.086 0.000 1.046 69 R CB 0.446 30.775 30.300 0.049 0.000 1.026 69 R HN 0.451 nan 8.270 nan 0.000 0.512 70 D N 0.145 120.381 120.400 -0.274 0.000 2.344 70 D HA 0.245 4.886 4.640 0.001 0.000 0.239 70 D C -0.931 175.058 176.300 -0.519 0.000 1.064 70 D CA -0.092 53.772 54.000 -0.226 0.000 0.829 70 D CB 1.516 42.234 40.800 -0.136 0.000 1.129 70 D HN -0.073 nan 8.370 nan 0.000 0.506 71 Y N 0.089 120.467 120.300 0.130 0.000 2.576 71 Y HA 0.417 4.967 4.550 0.001 0.000 0.346 71 Y C 0.461 176.534 175.900 0.287 0.000 1.018 71 Y CA -0.783 57.445 58.100 0.214 0.000 1.050 71 Y CB 2.200 40.831 38.460 0.285 0.000 1.280 71 Y HN 0.286 nan 8.280 nan 0.000 0.474 72 S N 1.046 116.994 115.700 0.413 0.000 2.579 72 S HA 0.804 5.274 4.470 0.001 0.000 0.272 72 S C -1.780 172.814 174.600 -0.010 0.000 1.141 72 S CA -0.748 57.583 58.200 0.218 0.000 0.843 72 S CB 2.296 65.540 63.200 0.073 0.000 1.122 72 S HN 0.606 nan 8.310 nan 0.000 0.468 73 F N 0.887 120.509 119.950 -0.547 0.000 2.569 73 F HA 0.789 5.316 4.527 0.001 0.000 0.312 73 F C -1.031 174.469 175.800 -0.499 0.000 1.109 73 F CA -0.056 57.415 58.000 -0.881 0.000 0.919 73 F CB 2.074 39.819 39.000 -2.092 0.000 1.211 73 F HN 0.749 nan 8.300 nan 0.000 0.446 74 S N 5.574 120.611 115.700 -1.106 0.000 2.548 74 S HA 0.733 5.203 4.470 0.001 0.000 0.286 74 S C -1.097 172.880 174.600 -1.038 0.000 1.098 74 S CA -0.657 57.027 58.200 -0.859 0.000 0.930 74 S CB 1.859 64.779 63.200 -0.466 0.000 1.070 74 S HN 0.535 nan 8.310 nan 0.000 0.480 75 I N 2.479 122.586 120.570 -0.771 0.000 2.418 75 I HA 0.405 4.575 4.170 0.001 0.000 0.287 75 I C 0.215 176.042 176.117 -0.483 0.000 1.008 75 I CA -0.408 60.460 61.300 -0.720 0.000 1.104 75 I CB 1.889 39.487 38.000 -0.669 0.000 1.264 75 I HN 0.651 nan 8.210 nan 0.000 0.438 76 S N 3.989 119.426 115.700 -0.439 0.000 2.722 76 S HA 0.381 4.852 4.470 0.001 0.000 0.292 76 S C 0.326 174.768 174.600 -0.263 0.000 1.135 76 S CA -0.672 57.353 58.200 -0.292 0.000 1.003 76 S CB 1.381 64.443 63.200 -0.230 0.000 1.067 76 S HN 0.864 nan 8.310 nan 0.000 0.546 77 N N 0.051 118.642 118.700 -0.181 0.000 2.686 77 N HA -0.144 4.596 4.740 0.001 0.000 0.261 77 N C -0.792 174.629 175.510 -0.147 0.000 1.001 77 N CA -0.095 52.871 53.050 -0.140 0.000 0.764 77 N CB -1.078 37.337 38.487 -0.120 0.000 0.898 77 N HN 0.657 nan 8.380 nan 0.000 0.544 78 L N 1.125 122.262 121.223 -0.143 0.000 2.615 78 L HA -0.063 4.277 4.340 0.001 0.000 0.284 78 L C 0.800 177.628 176.870 -0.070 0.000 1.237 78 L CA 1.223 55.992 54.840 -0.118 0.000 0.905 78 L CB 0.236 42.241 42.059 -0.090 0.000 1.149 78 L HN 0.354 nan 8.230 nan 0.000 0.499 79 E N 4.527 124.702 120.200 -0.042 0.000 2.320 79 E HA 0.270 4.620 4.350 0.001 0.000 0.264 79 E C -1.868 174.743 176.600 0.018 0.000 0.923 79 E CA -1.782 54.612 56.400 -0.010 0.000 0.796 79 E CB 1.652 31.354 29.700 0.004 0.000 1.262 79 E HN 0.303 nan 8.360 nan 0.000 0.428 80 P HA -0.213 nan 4.420 nan 0.000 0.218 80 P C 0.960 178.286 177.300 0.045 0.000 1.149 80 P CA 1.133 64.242 63.100 0.015 0.000 0.817 80 P CB 0.159 31.856 31.700 -0.005 0.000 0.785 81 E N -0.392 119.847 120.200 0.064 0.000 2.472 81 E HA -0.172 4.178 4.350 0.001 0.000 0.200 81 E C 0.492 177.185 176.600 0.154 0.000 1.046 81 E CA 1.003 57.459 56.400 0.092 0.000 0.871 81 E CB -0.859 28.898 29.700 0.095 0.000 0.806 81 E HN 0.275 nan 8.360 nan 0.000 0.533 82 D N 1.219 121.727 120.400 0.180 0.000 2.347 82 D HA 0.091 4.731 4.640 0.001 0.000 0.213 82 D C 0.705 177.192 176.300 0.312 0.000 0.985 82 D CA 0.103 54.285 54.000 0.303 0.000 0.879 82 D CB -0.041 40.894 40.800 0.225 0.000 0.919 82 D HN 0.274 nan 8.370 nan 0.000 0.526 83 I N 1.476 122.153 120.570 0.180 0.000 2.872 83 I HA 0.076 4.246 4.170 0.001 0.000 0.287 83 I C 0.634 176.817 176.117 0.110 0.000 1.197 83 I CA 0.291 61.677 61.300 0.144 0.000 1.390 83 I CB -0.118 37.923 38.000 0.069 0.000 1.400 83 I HN -0.057 nan 8.210 nan 0.000 0.544 84 A N 4.521 127.411 122.820 0.116 0.000 2.456 84 A HA 0.630 4.950 4.320 0.001 0.000 0.294 84 A C -0.705 176.836 177.584 -0.072 0.000 1.057 84 A CA -0.682 51.312 52.037 -0.072 0.000 0.623 84 A CB 0.954 19.773 19.000 -0.301 0.000 1.338 84 A HN 0.397 nan 8.150 nan 0.000 0.464 85 T N 1.064 115.517 114.554 -0.168 0.000 2.794 85 T HA 0.635 4.985 4.350 0.001 0.000 0.280 85 T C -1.263 173.280 174.700 -0.261 0.000 0.987 85 T CA 0.312 62.342 62.100 -0.117 0.000 0.993 85 T CB 0.266 69.094 68.868 -0.066 0.000 0.939 85 T HN 0.355 nan 8.240 nan 0.000 0.449 86 Y N 1.550 121.808 120.300 -0.070 0.000 2.446 86 Y HA 0.598 5.148 4.550 0.001 0.000 0.338 86 Y C -0.527 175.291 175.900 -0.137 0.000 1.055 86 Y CA -0.906 57.214 58.100 0.034 0.000 1.101 86 Y CB 1.383 39.910 38.460 0.112 0.000 1.221 86 Y HN 0.581 nan 8.280 nan 0.000 0.460 87 Y N 0.835 121.354 120.300 0.364 0.000 2.492 87 Y HA 0.500 5.051 4.550 0.001 0.000 0.346 87 Y C -0.124 175.893 175.900 0.196 0.000 0.997 87 Y CA -1.454 56.821 58.100 0.292 0.000 1.025 87 Y CB 1.404 40.020 38.460 0.259 0.000 1.263 87 Y HN 0.770 nan 8.280 nan 0.000 0.454 88 c N 1.883 120.489 118.600 0.010 0.000 2.362 88 c HA 0.894 5.464 4.570 0.001 0.000 0.363 88 c C -0.582 173.381 174.090 -0.212 0.000 1.220 88 c CA -0.986 54.957 56.329 -0.643 0.000 2.379 88 c CB 0.797 42.583 42.510 -1.207 0.000 2.351 88 c HN 0.811 nan 8.230 nan 0.000 0.582 89 L N 2.056 123.076 121.223 -0.338 0.000 2.516 89 L HA 0.481 4.822 4.340 0.001 0.000 0.267 89 L C -0.516 176.219 176.870 -0.225 0.000 0.957 89 L CA -0.145 54.490 54.840 -0.342 0.000 0.860 89 L CB 1.682 43.502 42.059 -0.398 0.000 1.265 89 L HN 0.988 nan 8.230 nan 0.000 0.403 90 Q N 3.737 123.404 119.800 -0.223 0.000 2.288 90 Q HA 0.415 4.756 4.340 0.001 0.000 0.254 90 Q C -0.779 175.204 176.000 -0.029 0.000 0.932 90 Q CA 0.301 56.016 55.803 -0.146 0.000 0.902 90 Q CB 0.886 29.531 28.738 -0.155 0.000 1.203 90 Q HN 0.690 nan 8.270 nan 0.000 0.415 91 Y N -0.698 119.534 120.300 -0.114 0.000 2.738 91 Y HA 0.437 4.988 4.550 0.001 0.000 0.249 91 Y C 0.187 176.032 175.900 -0.092 0.000 1.153 91 Y CA -0.723 57.313 58.100 -0.107 0.000 1.165 91 Y CB 0.220 38.626 38.460 -0.090 0.000 1.235 91 Y HN 0.700 nan 8.280 nan 0.000 0.559 92 D N 1.626 121.896 120.400 -0.216 0.000 2.103 92 D HA -0.111 4.529 4.640 0.001 0.000 0.199 92 D C 0.079 176.303 176.300 -0.128 0.000 0.978 92 D CA 1.444 55.331 54.000 -0.188 0.000 0.829 92 D CB 0.243 41.023 40.800 -0.033 0.000 0.981 92 D HN 0.307 nan 8.370 nan 0.000 0.464 93 N N -0.127 118.527 118.700 -0.077 0.000 2.549 93 N HA 0.237 4.977 4.740 0.001 0.000 0.281 93 N C -0.127 175.354 175.510 -0.047 0.000 1.084 93 N CA -0.315 52.702 53.050 -0.055 0.000 0.862 93 N CB 0.623 39.088 38.487 -0.036 0.000 1.333 93 N HN 0.152 nan 8.380 nan 0.000 0.523 94 L N 0.468 121.665 121.223 -0.044 0.000 7.540 94 L HA -0.376 3.965 4.340 0.001 0.000 0.063 94 L C -0.391 176.449 176.870 -0.050 0.000 1.331 94 L CA 0.866 55.681 54.840 -0.041 0.000 1.527 94 L CB -0.726 41.312 42.059 -0.036 0.000 2.835 94 L HN 0.573 nan 8.230 nan 0.000 1.154 95 R N -1.190 119.266 120.500 -0.073 0.000 2.651 95 R HA 0.709 5.049 4.340 0.001 0.000 0.278 95 R C -1.474 174.727 176.300 -0.166 0.000 1.010 95 R CA -0.420 55.597 56.100 -0.138 0.000 0.896 95 R CB 2.242 32.428 30.300 -0.189 0.000 1.211 95 R HN 0.508 nan 8.270 nan 0.000 0.456 96 T N 2.276 116.686 114.554 -0.239 0.000 3.011 96 T HA 0.459 4.809 4.350 0.001 0.000 0.303 96 T C -0.989 173.545 174.700 -0.276 0.000 0.997 96 T CA -0.626 61.371 62.100 -0.173 0.000 1.007 96 T CB 0.560 69.383 68.868 -0.076 0.000 1.017 96 T HN 0.195 nan 8.240 nan 0.000 0.443 97 F N 1.734 121.642 119.950 -0.070 0.000 2.399 97 F HA 0.564 5.091 4.527 0.001 0.000 0.342 97 F C 1.500 177.308 175.800 0.012 0.000 1.106 97 F CA -0.154 57.812 58.000 -0.057 0.000 1.196 97 F CB 0.710 39.634 39.000 -0.126 0.000 1.163 97 F HN 0.707 nan 8.300 nan 0.000 0.547 98 G N 0.752 109.691 108.800 0.231 0.000 2.634 98 G HA2 0.345 4.305 3.960 0.001 0.000 0.255 98 G HA3 0.345 4.305 3.960 0.001 0.000 0.255 98 G C 1.030 176.113 174.900 0.304 0.000 1.205 98 G CA -0.293 44.923 45.100 0.194 0.000 0.884 98 G HN 0.939 nan 8.290 nan 0.000 0.549 99 G N -1.098 107.825 108.800 0.206 0.000 2.559 99 G HA2 0.454 4.414 3.960 0.001 0.000 0.216 99 G HA3 0.454 4.414 3.960 0.001 0.000 0.216 99 G C 1.019 176.015 174.900 0.161 0.000 1.126 99 G CA 0.973 46.189 45.100 0.194 0.000 0.778 99 G HN 1.994 nan 8.290 nan 0.000 0.543 100 G N -2.054 106.760 108.800 0.024 0.000 2.675 100 G HA2 0.175 4.136 3.960 0.001 0.000 0.686 100 G HA3 0.175 4.136 3.960 0.001 0.000 0.686 100 G C -0.607 174.190 174.900 -0.172 0.000 1.215 100 G CA -0.369 44.457 45.100 -0.457 0.000 0.777 100 G HN 0.665 nan 8.290 nan 0.000 0.638 101 T N 2.221 116.686 114.554 -0.150 0.000 2.890 101 T HA 0.494 4.845 4.350 0.001 0.000 0.295 101 T C 0.077 174.822 174.700 0.074 0.000 0.993 101 T CA -0.746 61.374 62.100 0.033 0.000 0.979 101 T CB 1.280 70.233 68.868 0.142 0.000 0.967 101 T HN 0.641 nan 8.240 nan 0.000 0.441 102 K N 2.555 122.990 120.400 0.059 0.000 2.312 102 K HA 0.429 4.749 4.320 0.001 0.000 0.287 102 K C -0.600 176.086 176.600 0.144 0.000 1.062 102 K CA -0.778 55.561 56.287 0.087 0.000 0.934 102 K CB 0.863 33.393 32.500 0.050 0.000 1.027 102 K HN 0.259 nan 8.250 nan 0.000 0.478 103 L N 3.627 124.979 121.223 0.215 0.000 2.296 103 L HA 0.251 4.592 4.340 0.001 0.000 0.286 103 L C -0.546 176.434 176.870 0.184 0.000 1.023 103 L CA -0.056 54.913 54.840 0.216 0.000 0.812 103 L CB 1.033 43.283 42.059 0.318 0.000 1.223 103 L HN 0.699 nan 8.230 nan 0.000 0.421 104 E N 4.666 124.964 120.200 0.163 0.000 2.299 104 E HA 0.563 4.913 4.350 0.001 0.000 0.265 104 E C -1.180 175.507 176.600 0.144 0.000 0.911 104 E CA -0.933 55.575 56.400 0.180 0.000 0.789 104 E CB 1.633 31.495 29.700 0.269 0.000 1.246 104 E HN 0.363 nan 8.360 nan 0.000 0.427 105 I N 1.915 122.553 120.570 0.112 0.000 2.371 105 I HA 0.185 4.355 4.170 0.001 0.000 0.290 105 I C 0.312 176.455 176.117 0.042 0.000 1.028 105 I CA -0.400 60.926 61.300 0.045 0.000 1.345 105 I CB 0.760 38.750 38.000 -0.016 0.000 1.407 105 I HN 0.673 nan 8.210 nan 0.000 0.501 106 K N 7.780 128.191 120.400 0.018 0.000 2.249 106 K HA 0.486 4.806 4.320 0.001 0.000 0.280 106 K C -0.247 176.210 176.600 -0.239 0.000 1.033 106 K CA -0.383 55.896 56.287 -0.013 0.000 0.946 106 K CB 1.059 33.597 32.500 0.062 0.000 1.005 106 K HN 0.791 nan 8.250 nan 0.000 0.469 107 R N 1.548 121.691 120.500 -0.596 0.000 2.810 107 R HA 0.587 4.928 4.340 0.001 0.000 0.266 107 R C -1.305 174.757 176.300 -0.397 0.000 1.061 107 R CA -1.068 54.733 56.100 -0.498 0.000 0.943 107 R CB 0.573 30.560 30.300 -0.522 0.000 1.237 107 R HN 0.465 nan 8.270 nan 0.000 0.459 108 A N 1.036 123.747 122.820 -0.181 0.000 2.483 108 A HA 0.167 4.487 4.320 0.001 0.000 0.238 108 A C -0.530 177.107 177.584 0.090 0.000 1.070 108 A CA -0.061 51.965 52.037 -0.020 0.000 0.770 108 A CB -0.201 18.798 19.000 -0.001 0.000 1.008 108 A HN 0.651 nan 8.150 nan 0.000 0.497 109 D N 0.365 120.897 120.400 0.219 0.000 2.449 109 D HA 0.417 5.057 4.640 0.001 0.000 0.236 109 D C 0.162 176.607 176.300 0.241 0.000 1.149 109 D CA 1.598 55.791 54.000 0.321 0.000 0.878 109 D CB 0.805 41.753 40.800 0.246 0.000 1.198 109 D HN 0.770 nan 8.370 nan 0.000 0.446 110 A N 0.945 123.943 122.820 0.297 0.000 2.427 110 A HA 0.684 5.005 4.320 0.001 0.000 0.298 110 A C -0.537 177.207 177.584 0.266 0.000 1.036 110 A CA -0.667 51.513 52.037 0.238 0.000 0.701 110 A CB 1.516 20.649 19.000 0.221 0.000 1.250 110 A HN 0.538 nan 8.150 nan 0.000 0.412 111 A N 3.527 126.460 122.820 0.188 0.000 2.340 111 A HA 0.782 5.102 4.320 0.001 0.000 0.268 111 A C -2.304 175.390 177.584 0.183 0.000 1.100 111 A CA -1.487 50.642 52.037 0.153 0.000 0.803 111 A CB -0.202 18.852 19.000 0.089 0.000 1.043 111 A HN 0.611 nan 8.150 nan 0.000 0.488 112 P HA 0.148 nan 4.420 nan 0.000 0.271 112 P C -0.444 176.933 177.300 0.129 0.000 1.216 112 P CA 0.108 63.327 63.100 0.199 0.000 0.776 112 P CB 0.484 32.206 31.700 0.037 0.000 0.881 113 T N 2.480 117.126 114.554 0.154 0.000 2.738 113 T HA 0.254 4.605 4.350 0.001 0.000 0.294 113 T C 0.288 175.061 174.700 0.120 0.000 0.914 113 T CA -0.149 62.019 62.100 0.113 0.000 1.052 113 T CB -0.127 68.806 68.868 0.108 0.000 0.897 113 T HN 0.098 nan 8.240 nan 0.000 0.522 114 V N 4.153 124.113 119.914 0.077 0.000 2.483 114 V HA 0.702 4.823 4.120 0.001 0.000 0.295 114 V C 0.133 176.259 176.094 0.053 0.000 1.035 114 V CA -0.825 61.514 62.300 0.065 0.000 0.896 114 V CB 1.780 33.598 31.823 -0.007 0.000 0.986 114 V HN 0.995 nan 8.190 nan 0.000 0.447 115 S N 4.613 120.364 115.700 0.085 0.000 2.547 115 S HA 0.763 5.234 4.470 0.001 0.000 0.281 115 S C -0.951 173.573 174.600 -0.127 0.000 1.118 115 S CA -0.622 57.557 58.200 -0.034 0.000 0.947 115 S CB 1.917 65.153 63.200 0.059 0.000 1.053 115 S HN 0.683 nan 8.310 nan 0.000 0.482 116 I N 2.426 122.809 120.570 -0.311 0.000 2.493 116 I HA 0.690 4.861 4.170 0.001 0.000 0.298 116 I C -1.839 173.949 176.117 -0.548 0.000 0.998 116 I CA -1.316 59.869 61.300 -0.191 0.000 1.137 116 I CB 1.006 39.049 38.000 0.070 0.000 1.310 116 I HN 0.742 nan 8.210 nan 0.000 0.445 117 F N 7.228 127.100 119.950 -0.131 0.000 2.507 117 F HA 0.509 5.037 4.527 0.001 0.000 0.328 117 F C -2.282 173.320 175.800 -0.330 0.000 1.136 117 F CA -2.155 55.698 58.000 -0.246 0.000 0.930 117 F CB 1.327 40.199 39.000 -0.212 0.000 1.166 117 F HN 0.271 nan 8.300 nan 0.000 0.436 118 P HA 0.168 nan 4.420 nan 0.000 0.272 118 P C -2.548 174.625 177.300 -0.212 0.000 1.230 118 P CA -1.192 61.627 63.100 -0.468 0.000 0.788 118 P CB -0.043 31.276 31.700 -0.634 0.000 0.949 119 P HA -0.006 nan 4.420 nan 0.000 0.265 119 P C 0.164 177.386 177.300 -0.131 0.000 1.193 119 P CA 0.256 63.213 63.100 -0.238 0.000 0.765 119 P CB 0.024 31.486 31.700 -0.396 0.000 0.823 120 S N 1.487 117.130 115.700 -0.095 0.000 2.580 120 S HA 0.032 4.503 4.470 0.001 0.000 0.266 120 S C 1.543 176.118 174.600 -0.042 0.000 1.354 120 S CA 0.334 58.502 58.200 -0.054 0.000 1.008 120 S CB 0.148 63.320 63.200 -0.046 0.000 0.898 120 S HN 0.487 nan 8.310 nan 0.000 0.555 121 S N 0.751 116.439 115.700 -0.020 0.000 2.402 121 S HA -0.138 4.332 4.470 0.001 0.000 0.229 121 S C 1.423 176.015 174.600 -0.013 0.000 1.021 121 S CA 0.980 59.175 58.200 -0.008 0.000 0.974 121 S CB -0.818 62.383 63.200 0.001 0.000 0.800 121 S HN 0.835 nan 8.310 nan 0.000 0.484 122 E N 1.200 121.388 120.200 -0.020 0.000 2.110 122 E HA -0.205 4.145 4.350 0.001 0.000 0.193 122 E C 2.271 178.855 176.600 -0.027 0.000 0.988 122 E CA 1.191 57.578 56.400 -0.020 0.000 0.804 122 E CB -0.250 29.437 29.700 -0.022 0.000 0.745 122 E HN 0.749 nan 8.360 nan 0.000 0.458 123 Q N 0.908 120.683 119.800 -0.041 0.000 2.096 123 Q HA -0.071 4.269 4.340 0.001 0.000 0.197 123 Q C 2.350 178.323 176.000 -0.046 0.000 0.964 123 Q CA 0.452 56.224 55.803 -0.052 0.000 0.838 123 Q CB 0.084 28.774 28.738 -0.080 0.000 0.906 123 Q HN 0.247 nan 8.270 nan 0.000 0.444 124 L N 0.263 121.461 121.223 -0.041 0.000 2.187 124 L HA -0.188 4.152 4.340 0.001 0.000 0.213 124 L C 2.311 179.180 176.870 -0.002 0.000 1.100 124 L CA 1.314 56.145 54.840 -0.015 0.000 0.765 124 L CB -0.443 41.622 42.059 0.010 0.000 0.904 124 L HN 0.247 nan 8.230 nan 0.000 0.437 125 T N -1.339 113.211 114.554 -0.006 0.000 2.904 125 T HA -0.102 4.249 4.350 0.001 0.000 0.267 125 T C 2.114 176.811 174.700 -0.005 0.000 1.059 125 T CA 1.395 63.494 62.100 -0.002 0.000 1.137 125 T CB 0.029 68.895 68.868 -0.004 0.000 0.879 125 T HN 0.307 nan 8.240 nan 0.000 0.467 126 S N 0.050 115.743 115.700 -0.012 0.000 2.402 126 S HA 0.178 4.648 4.470 0.001 0.000 0.229 126 S C 1.895 176.489 174.600 -0.010 0.000 1.021 126 S CA 1.045 59.237 58.200 -0.013 0.000 0.974 126 S CB -0.134 63.054 63.200 -0.020 0.000 0.800 126 S HN 0.730 nan 8.310 nan 0.000 0.484 127 G N 0.156 108.950 108.800 -0.009 0.000 2.205 127 G HA2 0.013 3.973 3.960 0.001 0.000 0.180 127 G HA3 0.013 3.973 3.960 0.001 0.000 0.180 127 G C 0.100 174.995 174.900 -0.009 0.000 1.004 127 G CA -0.374 44.724 45.100 -0.003 0.000 0.670 127 G HN 0.829 nan 8.290 nan 0.000 0.496 128 G N -0.707 108.077 108.800 -0.027 0.000 2.568 128 G HA2 0.913 4.874 3.960 0.001 0.000 0.313 128 G HA3 0.913 4.874 3.960 0.001 0.000 0.313 128 G C -0.490 174.357 174.900 -0.088 0.000 1.227 128 G CA -0.117 44.954 45.100 -0.048 0.000 0.979 128 G HN 1.601 nan 8.290 nan 0.000 0.486 129 A N 0.157 122.896 122.820 -0.136 0.000 2.442 129 A HA 0.721 5.041 4.320 0.001 0.000 0.284 129 A C -0.507 176.898 177.584 -0.299 0.000 1.058 129 A CA -0.449 51.423 52.037 -0.275 0.000 0.738 129 A CB 1.390 20.155 19.000 -0.391 0.000 1.242 129 A HN 0.783 nan 8.150 nan 0.000 0.421 130 S N 0.991 116.513 115.700 -0.297 0.000 2.519 130 S HA 0.595 5.065 4.470 0.001 0.000 0.309 130 S C -0.381 174.052 174.600 -0.280 0.000 1.100 130 S CA -0.510 57.531 58.200 -0.265 0.000 1.059 130 S CB 1.568 64.660 63.200 -0.180 0.000 1.008 130 S HN 0.691 nan 8.310 nan 0.000 0.478 131 V N 3.849 123.585 119.914 -0.296 0.000 2.370 131 V HA 0.476 4.597 4.120 0.001 0.000 0.279 131 V C -0.220 175.847 176.094 -0.044 0.000 1.029 131 V CA -0.633 61.575 62.300 -0.153 0.000 0.870 131 V CB 1.315 33.067 31.823 -0.119 0.000 0.984 131 V HN 0.660 nan 8.190 nan 0.000 0.451 132 V N 3.717 123.684 119.914 0.088 0.000 2.513 132 V HA 0.438 4.559 4.120 0.001 0.000 0.299 132 V C -0.183 176.013 176.094 0.169 0.000 1.035 132 V CA -0.403 61.933 62.300 0.060 0.000 0.889 132 V CB 1.834 33.501 31.823 -0.260 0.000 0.988 132 V HN 0.974 nan 8.190 nan 0.000 0.440 133 c N 4.943 123.634 118.600 0.150 0.000 2.340 133 c HA 0.624 5.195 4.570 0.001 0.000 0.323 133 c C -0.191 173.866 174.090 -0.055 0.000 1.260 133 c CA -0.877 55.458 56.329 0.011 0.000 1.464 133 c CB 0.264 42.710 42.510 -0.106 0.000 2.156 133 c HN 0.754 nan 8.230 nan 0.000 0.476 134 F N 3.542 123.611 119.950 0.199 0.000 2.404 134 F HA 0.539 5.066 4.527 0.000 0.000 0.339 134 F C 0.105 175.956 175.800 0.085 0.000 1.105 134 F CA -0.802 57.276 58.000 0.130 0.000 1.087 134 F CB 0.838 39.938 39.000 0.166 0.000 1.143 134 F HN 0.180 nan 8.300 nan 0.000 0.491 135 L N 4.535 125.922 121.223 0.273 0.000 2.337 135 L HA 0.347 4.688 4.340 0.001 0.000 0.269 135 L C -0.686 176.418 176.870 0.390 0.000 1.018 135 L CA -0.455 54.510 54.840 0.209 0.000 0.876 135 L CB 0.372 42.432 42.059 0.003 0.000 1.236 135 L HN 0.463 nan 8.230 nan 0.000 0.436 136 N N 3.184 122.068 118.700 0.307 0.000 2.443 136 N HA 0.368 5.108 4.740 0.001 0.000 0.295 136 N C -0.231 175.410 175.510 0.219 0.000 1.076 136 N CA -0.449 52.736 53.050 0.224 0.000 0.919 136 N CB 1.269 39.828 38.487 0.120 0.000 1.176 136 N HN 0.350 nan 8.380 nan 0.000 0.487 137 N N 0.867 119.614 118.700 0.078 0.000 2.681 137 N HA -0.199 4.542 4.740 0.001 0.000 0.259 137 N C -1.075 174.513 175.510 0.130 0.000 1.066 137 N CA 0.684 53.750 53.050 0.025 0.000 0.717 137 N CB -1.293 37.217 38.487 0.038 0.000 0.885 137 N HN 0.463 nan 8.380 nan 0.000 0.547 138 F N -0.958 119.088 119.950 0.161 0.000 2.618 138 F HA 0.841 5.368 4.527 0.000 0.000 0.332 138 F C -0.495 175.490 175.800 0.308 0.000 1.061 138 F CA -1.333 56.779 58.000 0.186 0.000 0.974 138 F CB 1.192 40.272 39.000 0.133 0.000 1.310 138 F HN 0.033 nan 8.300 nan 0.000 0.491 139 Y N 1.719 122.248 120.300 0.382 0.000 2.480 139 Y HA 0.537 5.088 4.550 0.001 0.000 0.329 139 Y C -2.968 173.093 175.900 0.269 0.000 1.127 139 Y CA -2.182 56.100 58.100 0.303 0.000 1.037 139 Y CB 2.438 41.010 38.460 0.186 0.000 1.320 139 Y HN 0.541 nan 8.280 nan 0.000 0.446 140 P HA 0.166 nan 4.420 nan 0.000 0.289 140 P C -0.081 176.972 177.300 -0.412 0.000 1.299 140 P CA -0.168 62.297 63.100 -1.058 0.000 0.766 140 P CB 1.393 32.594 31.700 -0.831 0.000 1.226 141 K N -0.538 119.469 120.400 -0.655 0.000 2.057 141 K HA -0.150 4.170 4.320 0.001 0.000 0.207 141 K C 0.479 176.979 176.600 -0.166 0.000 1.049 141 K CA 1.155 57.038 56.287 -0.675 0.000 0.931 141 K CB -0.592 31.111 32.500 -1.328 0.000 0.714 141 K HN 0.410 nan 8.250 nan 0.000 0.440 142 D N 0.823 121.005 120.400 -0.364 0.000 2.401 142 D HA 0.118 4.758 4.640 0.001 0.000 0.254 142 D C -0.834 175.274 176.300 -0.321 0.000 1.192 142 D CA 0.444 54.276 54.000 -0.280 0.000 0.885 142 D CB 0.312 40.990 40.800 -0.203 0.000 1.147 142 D HN 0.206 nan 8.370 nan 0.000 0.478 143 I N 3.047 123.645 120.570 0.047 0.000 2.918 143 I HA 0.295 4.465 4.170 0.001 0.000 0.301 143 I C -1.498 174.699 176.117 0.134 0.000 1.312 143 I CA -0.879 60.417 61.300 -0.006 0.000 1.007 143 I CB 1.778 39.559 38.000 -0.366 0.000 1.281 143 I HN 0.244 nan 8.210 nan 0.000 0.440 144 N N 5.159 123.897 118.700 0.064 0.000 2.362 144 N HA 0.512 5.252 4.740 0.001 0.000 0.298 144 N C -1.332 174.161 175.510 -0.029 0.000 1.048 144 N CA -0.373 52.714 53.050 0.062 0.000 0.858 144 N CB 2.614 41.134 38.487 0.056 0.000 1.218 144 N HN 0.191 nan 8.380 nan 0.000 0.488 145 V N 1.813 121.711 119.914 -0.026 0.000 2.409 145 V HA 0.351 4.472 4.120 0.001 0.000 0.291 145 V C 0.125 176.167 176.094 -0.086 0.000 1.020 145 V CA -0.748 61.475 62.300 -0.128 0.000 0.848 145 V CB 1.713 33.432 31.823 -0.173 0.000 0.990 145 V HN 0.526 nan 8.190 nan 0.000 0.430 146 K N 3.973 124.282 120.400 -0.152 0.000 2.323 146 K HA 0.454 4.774 4.320 0.001 0.000 0.259 146 K C -1.569 174.946 176.600 -0.142 0.000 0.947 146 K CA -0.522 55.724 56.287 -0.067 0.000 0.819 146 K CB 1.207 33.684 32.500 -0.038 0.000 1.109 146 K HN 0.613 nan 8.250 nan 0.000 0.429 147 W N 3.558 124.856 121.300 -0.004 0.000 2.417 147 W HA 0.382 5.042 4.660 0.001 0.000 0.317 147 W C -0.166 176.336 176.519 -0.029 0.000 1.121 147 W CA -0.492 56.852 57.345 -0.001 0.000 1.208 147 W CB 1.395 30.868 29.460 0.020 0.000 1.253 147 W HN 0.267 nan 8.180 nan 0.000 0.533 148 K N 3.929 124.453 120.400 0.206 0.000 2.397 148 K HA 0.546 4.867 4.320 0.001 0.000 0.253 148 K C -1.034 175.536 176.600 -0.050 0.000 0.932 148 K CA -0.810 55.503 56.287 0.044 0.000 0.795 148 K CB 2.021 34.508 32.500 -0.023 0.000 1.159 148 K HN 0.342 nan 8.250 nan 0.000 0.424 149 I N 3.080 123.541 120.570 -0.182 0.000 2.354 149 I HA 0.103 4.274 4.170 0.001 0.000 0.286 149 I C -0.466 175.410 176.117 -0.402 0.000 1.007 149 I CA -0.379 60.650 61.300 -0.451 0.000 1.167 149 I CB 1.376 39.068 38.000 -0.514 0.000 1.320 149 I HN 0.677 nan 8.210 nan 0.000 0.458 150 D N 5.379 125.551 120.400 -0.381 0.000 2.811 150 D HA -0.212 4.429 4.640 0.001 0.000 0.231 150 D C 1.141 177.355 176.300 -0.143 0.000 1.157 150 D CA 1.734 55.604 54.000 -0.216 0.000 0.716 150 D CB -0.864 39.857 40.800 -0.132 0.000 1.077 150 D HN 1.129 nan 8.370 nan 0.000 0.428 151 G N -1.443 107.274 108.800 -0.137 0.000 2.258 151 G HA2 -0.267 3.693 3.960 0.001 0.000 0.233 151 G HA3 -0.267 3.693 3.960 0.001 0.000 0.233 151 G C 0.308 175.162 174.900 -0.076 0.000 1.006 151 G CA 0.612 45.658 45.100 -0.089 0.000 0.620 151 G HN 1.207 nan 8.290 nan 0.000 0.511 152 S N 0.389 116.031 115.700 -0.097 0.000 2.525 152 S HA 0.623 5.094 4.470 0.001 0.000 0.278 152 S C -0.047 174.518 174.600 -0.059 0.000 1.234 152 S CA 0.057 58.213 58.200 -0.074 0.000 1.058 152 S CB 2.380 65.532 63.200 -0.080 0.000 0.983 152 S HN 0.584 nan 8.310 nan 0.000 0.495 153 E N 1.173 121.359 120.200 -0.023 0.000 2.414 153 E HA 0.125 4.476 4.350 0.001 0.000 0.263 153 E C -0.369 176.242 176.600 0.018 0.000 1.000 153 E CA -0.268 56.141 56.400 0.014 0.000 0.914 153 E CB 0.472 30.184 29.700 0.019 0.000 0.948 153 E HN 0.531 nan 8.360 nan 0.000 0.444 154 R N 2.678 123.215 120.500 0.061 0.000 2.437 154 R HA 0.147 4.488 4.340 0.001 0.000 0.310 154 R C 0.250 176.599 176.300 0.081 0.000 0.955 154 R CA -0.060 56.067 56.100 0.046 0.000 0.851 154 R CB 1.003 31.318 30.300 0.024 0.000 1.161 154 R HN 0.632 nan 8.270 nan 0.000 0.446 155 Q N 1.450 121.281 119.800 0.052 0.000 2.442 155 Q HA 0.123 4.463 4.340 0.001 0.000 0.228 155 Q C -0.156 175.872 176.000 0.047 0.000 0.902 155 Q CA 0.142 55.984 55.803 0.065 0.000 0.933 155 Q CB 0.309 29.078 28.738 0.052 0.000 1.071 155 Q HN 0.569 nan 8.270 nan 0.000 0.562 156 N N -0.142 118.571 118.700 0.022 0.000 2.498 156 N HA 0.338 5.078 4.740 0.001 0.000 0.287 156 N C 0.618 176.116 175.510 -0.019 0.000 1.097 156 N CA 0.420 53.475 53.050 0.009 0.000 0.973 156 N CB 1.420 39.913 38.487 0.010 0.000 1.153 156 N HN 0.218 nan 8.380 nan 0.000 0.472 157 G N -0.835 107.950 108.800 -0.026 0.000 2.148 157 G HA2 -0.183 3.777 3.960 0.001 0.000 0.203 157 G HA3 -0.183 3.777 3.960 0.001 0.000 0.203 157 G C -0.744 174.097 174.900 -0.098 0.000 0.993 157 G CA 0.108 45.172 45.100 -0.061 0.000 0.661 157 G HN 0.623 nan 8.290 nan 0.000 0.518 158 V N 2.081 121.964 119.914 -0.052 0.000 2.427 158 V HA 0.738 4.859 4.120 0.001 0.000 0.286 158 V C 0.115 176.228 176.094 0.031 0.000 1.034 158 V CA -0.925 61.357 62.300 -0.030 0.000 0.893 158 V CB 1.843 33.712 31.823 0.078 0.000 0.982 158 V HN 0.383 nan 8.190 nan 0.000 0.452 159 L N 5.853 127.097 121.223 0.035 0.000 2.343 159 L HA 0.599 4.940 4.340 0.001 0.000 0.278 159 L C -0.668 176.254 176.870 0.086 0.000 0.996 159 L CA -0.102 54.774 54.840 0.059 0.000 0.831 159 L CB 1.043 43.119 42.059 0.028 0.000 1.232 159 L HN 0.723 nan 8.230 nan 0.000 0.413 160 N N 2.732 121.502 118.700 0.117 0.000 2.362 160 N HA 0.583 5.324 4.740 0.001 0.000 0.298 160 N C -1.113 174.478 175.510 0.135 0.000 1.048 160 N CA -0.353 52.739 53.050 0.070 0.000 0.858 160 N CB 1.929 40.481 38.487 0.108 0.000 1.218 160 N HN 0.577 nan 8.380 nan 0.000 0.488 161 S N 1.726 117.440 115.700 0.023 0.000 2.619 161 S HA 0.403 4.873 4.470 0.001 0.000 0.280 161 S C -1.681 172.995 174.600 0.127 0.000 1.150 161 S CA -0.672 57.635 58.200 0.179 0.000 0.978 161 S CB 0.726 64.008 63.200 0.137 0.000 1.041 161 S HN 0.488 nan 8.310 nan 0.000 0.485 162 W N 3.445 124.813 121.300 0.113 0.000 2.551 162 W HA 0.341 5.002 4.660 0.001 0.000 0.330 162 W C 0.776 177.358 176.519 0.105 0.000 1.063 162 W CA -0.749 56.673 57.345 0.129 0.000 1.222 162 W CB 1.890 31.414 29.460 0.107 0.000 1.349 162 W HN 0.775 nan 8.180 nan 0.000 0.536 163 T N -0.887 113.851 114.554 0.307 0.000 2.788 163 T HA 0.130 4.480 4.350 0.001 0.000 0.287 163 T C 0.102 174.959 174.700 0.261 0.000 1.007 163 T CA -0.587 61.633 62.100 0.200 0.000 1.005 163 T CB 1.216 70.141 68.868 0.095 0.000 1.012 163 T HN 0.172 nan 8.240 nan 0.000 0.530 164 D N 0.262 120.757 120.400 0.158 0.000 2.398 164 D HA 0.152 4.792 4.640 0.001 0.000 0.247 164 D C 0.334 176.657 176.300 0.038 0.000 1.227 164 D CA -0.342 53.752 54.000 0.157 0.000 0.980 164 D CB 0.401 41.245 40.800 0.074 0.000 1.106 164 D HN 0.687 nan 8.370 nan 0.000 0.493 165 Q N 0.701 120.452 119.800 -0.081 0.000 2.330 165 Q HA -0.033 4.308 4.340 0.001 0.000 0.279 165 Q C -0.291 175.545 176.000 -0.274 0.000 1.024 165 Q CA 0.036 55.540 55.803 -0.498 0.000 0.900 165 Q CB 0.610 29.099 28.738 -0.415 0.000 1.221 165 Q HN 0.301 nan 8.270 nan 0.000 0.396 166 D N 1.602 121.817 120.400 -0.308 0.000 2.390 166 D HA -0.033 4.607 4.640 0.001 0.000 0.249 166 D C 0.570 176.789 176.300 -0.135 0.000 1.144 166 D CA 0.235 54.130 54.000 -0.176 0.000 0.880 166 D CB 1.071 41.773 40.800 -0.164 0.000 1.182 166 D HN 0.712 nan 8.370 nan 0.000 0.451 167 S N 3.500 119.149 115.700 -0.085 0.000 2.489 167 S HA -0.056 4.415 4.470 0.001 0.000 0.228 167 S C 1.356 175.925 174.600 -0.053 0.000 0.995 167 S CA 0.473 58.639 58.200 -0.057 0.000 0.934 167 S CB 0.201 63.382 63.200 -0.032 0.000 0.771 167 S HN 0.483 nan 8.310 nan 0.000 0.522 168 K N 0.999 121.364 120.400 -0.058 0.000 2.242 168 K HA 0.048 4.368 4.320 0.001 0.000 0.200 168 K C 0.737 177.302 176.600 -0.058 0.000 1.050 168 K CA 1.262 57.519 56.287 -0.049 0.000 0.981 168 K CB 0.061 32.537 32.500 -0.041 0.000 0.795 168 K HN 0.619 nan 8.250 nan 0.000 0.477 169 D N -1.881 118.473 120.400 -0.077 0.000 2.525 169 D HA 0.059 4.699 4.640 0.001 0.000 0.231 169 D C -0.065 176.165 176.300 -0.117 0.000 1.216 169 D CA -0.079 53.871 54.000 -0.082 0.000 0.813 169 D CB 0.543 41.305 40.800 -0.063 0.000 1.108 169 D HN -0.149 nan 8.370 nan 0.000 0.524 170 S N -0.680 114.933 115.700 -0.146 0.000 3.382 170 S HA -0.181 4.289 4.470 0.001 0.000 0.293 170 S C 0.637 175.102 174.600 -0.226 0.000 1.262 170 S CA 1.128 59.212 58.200 -0.193 0.000 0.969 170 S CB -2.615 60.474 63.200 -0.185 0.000 1.136 170 S HN 0.865 nan 8.310 nan 0.000 0.635 171 T N -1.301 113.120 114.554 -0.222 0.000 2.849 171 T HA 0.740 5.091 4.350 0.001 0.000 0.276 171 T C -0.233 174.168 174.700 -0.499 0.000 0.971 171 T CA -0.531 61.457 62.100 -0.186 0.000 0.949 171 T CB 0.909 69.718 68.868 -0.099 0.000 1.093 171 T HN 0.193 nan 8.240 nan 0.000 0.545 172 Y N -0.999 119.105 120.300 -0.326 0.000 2.562 172 Y HA 0.652 5.203 4.550 0.001 0.000 0.343 172 Y C 0.363 175.811 175.900 -0.754 0.000 1.025 172 Y CA -0.878 56.949 58.100 -0.456 0.000 1.082 172 Y CB 2.692 40.872 38.460 -0.467 0.000 1.264 172 Y HN 0.767 nan 8.280 nan 0.000 0.478 173 S N 1.959 117.528 115.700 -0.218 0.000 2.569 173 S HA 0.802 5.272 4.470 0.001 0.000 0.280 173 S C -1.232 173.425 174.600 0.095 0.000 1.111 173 S CA -0.830 57.331 58.200 -0.065 0.000 0.887 173 S CB 1.773 64.966 63.200 -0.013 0.000 1.095 173 S HN 0.576 nan 8.310 nan 0.000 0.476 174 M N 0.274 119.985 119.600 0.186 0.000 2.575 174 M HA 0.823 5.303 4.480 0.001 0.000 0.284 174 M C -0.921 175.385 176.300 0.009 0.000 1.253 174 M CA -0.623 54.605 55.300 -0.121 0.000 0.861 174 M CB 1.802 33.895 32.600 -0.844 0.000 1.733 174 M HN 0.442 nan 8.290 nan 0.000 0.462 175 S N 0.603 116.300 115.700 -0.005 0.000 2.513 175 S HA 0.864 5.335 4.470 0.001 0.000 0.299 175 S C -0.957 173.655 174.600 0.021 0.000 1.087 175 S CA -0.477 57.812 58.200 0.148 0.000 1.012 175 S CB 1.705 65.135 63.200 0.384 0.000 1.044 175 S HN 1.069 nan 8.310 nan 0.000 0.485 176 S N 1.814 117.560 115.700 0.075 0.000 2.519 176 S HA 0.671 5.141 4.470 0.001 0.000 0.309 176 S C -0.962 173.811 174.600 0.287 0.000 1.100 176 S CA -0.415 57.896 58.200 0.185 0.000 1.059 176 S CB 1.030 64.384 63.200 0.257 0.000 1.008 176 S HN 0.816 nan 8.310 nan 0.000 0.478 177 T N 5.362 120.001 114.554 0.142 0.000 2.791 177 T HA 0.405 4.756 4.350 0.001 0.000 0.288 177 T C -0.819 173.749 174.700 -0.219 0.000 0.999 177 T CA -0.392 61.696 62.100 -0.020 0.000 0.952 177 T CB 0.909 69.751 68.868 -0.044 0.000 0.938 177 T HN 0.545 nan 8.240 nan 0.000 0.444 178 L N 4.300 125.172 121.223 -0.585 0.000 2.265 178 L HA 0.560 4.901 4.340 0.001 0.000 0.288 178 L C -0.143 176.472 176.870 -0.426 0.000 1.058 178 L CA 0.315 54.703 54.840 -0.754 0.000 0.809 178 L CB 0.803 41.970 42.059 -1.487 0.000 1.179 178 L HN 0.532 nan 8.230 nan 0.000 0.429 179 T N 6.543 120.935 114.554 -0.269 0.000 2.797 179 T HA 0.725 5.075 4.350 0.001 0.000 0.279 179 T C -0.412 174.213 174.700 -0.125 0.000 0.991 179 T CA -0.291 61.701 62.100 -0.179 0.000 0.979 179 T CB 0.925 69.719 68.868 -0.122 0.000 0.943 179 T HN 0.489 nan 8.240 nan 0.000 0.444 180 L N 1.679 122.844 121.223 -0.097 0.000 2.409 180 L HA 0.580 4.921 4.340 0.001 0.000 0.255 180 L C 0.526 177.392 176.870 -0.007 0.000 1.027 180 L CA -1.351 53.476 54.840 -0.022 0.000 0.834 180 L CB 2.279 44.367 42.059 0.049 0.000 1.426 180 L HN 0.645 nan 8.230 nan 0.000 0.411 181 T N -2.902 111.670 114.554 0.031 0.000 2.918 181 T HA 0.089 4.439 4.350 0.001 0.000 0.302 181 T C 0.827 175.572 174.700 0.075 0.000 1.045 181 T CA -0.499 61.623 62.100 0.036 0.000 1.114 181 T CB 1.229 70.121 68.868 0.040 0.000 0.965 181 T HN 0.716 nan 8.240 nan 0.000 0.540 182 K N 0.935 121.373 120.400 0.063 0.000 2.160 182 K HA -0.213 4.107 4.320 0.001 0.000 0.206 182 K C 1.148 177.838 176.600 0.150 0.000 1.047 182 K CA 1.877 58.233 56.287 0.115 0.000 0.930 182 K CB -0.208 32.336 32.500 0.073 0.000 0.720 182 K HN 0.639 nan 8.250 nan 0.000 0.450 183 D N 0.425 120.882 120.400 0.096 0.000 2.097 183 D HA -0.175 4.465 4.640 0.001 0.000 0.197 183 D C 1.764 178.116 176.300 0.086 0.000 0.984 183 D CA 1.085 55.128 54.000 0.072 0.000 0.826 183 D CB -0.127 40.699 40.800 0.044 0.000 0.973 183 D HN 0.386 nan 8.370 nan 0.000 0.460 184 E N -0.590 119.685 120.200 0.125 0.000 2.077 184 E HA -0.226 4.124 4.350 0.001 0.000 0.193 184 E C 2.062 178.835 176.600 0.288 0.000 0.989 184 E CA 0.613 57.122 56.400 0.182 0.000 0.800 184 E CB -0.188 29.630 29.700 0.197 0.000 0.746 184 E HN 0.319 nan 8.360 nan 0.000 0.452 185 Y N 1.556 121.958 120.300 0.170 0.000 2.207 185 Y HA -0.171 4.380 4.550 0.001 0.000 0.287 185 Y C 1.309 177.326 175.900 0.195 0.000 1.156 185 Y CA 1.917 60.137 58.100 0.201 0.000 1.182 185 Y CB 0.091 38.565 38.460 0.022 0.000 0.979 185 Y HN 0.055 nan 8.280 nan 0.000 0.521 186 E N -0.378 119.803 120.200 -0.032 0.000 2.444 186 E HA 0.085 4.436 4.350 0.001 0.000 0.191 186 E C 1.202 177.736 176.600 -0.111 0.000 1.041 186 E CA -0.117 56.200 56.400 -0.137 0.000 0.883 186 E CB 0.181 29.861 29.700 -0.033 0.000 1.024 186 E HN 0.457 nan 8.360 nan 0.000 0.470 187 R N 0.185 120.605 120.500 -0.132 0.000 2.432 187 R HA 0.169 4.510 4.340 0.001 0.000 0.260 187 R C 0.057 176.026 176.300 -0.552 0.000 0.935 187 R CA 0.131 56.053 56.100 -0.297 0.000 1.080 187 R CB 0.546 30.651 30.300 -0.325 0.000 1.155 187 R HN 0.106 nan 8.270 nan 0.000 0.531 188 H N -1.416 117.628 119.070 -0.042 0.000 2.928 188 H HA 0.199 4.755 4.556 0.001 0.000 0.371 188 H C -0.175 175.107 175.328 -0.077 0.000 1.186 188 H CA -0.699 55.294 56.048 -0.092 0.000 1.134 188 H CB 1.999 31.657 29.762 -0.173 0.000 1.824 188 H HN -0.074 nan 8.280 nan 0.000 0.554 189 N N 0.159 118.852 118.700 -0.011 0.000 2.622 189 N HA 0.005 4.746 4.740 0.001 0.000 0.213 189 N C -0.311 175.147 175.510 -0.088 0.000 1.037 189 N CA 0.085 53.121 53.050 -0.023 0.000 0.999 189 N CB 0.611 39.078 38.487 -0.033 0.000 1.342 189 N HN 0.270 nan 8.380 nan 0.000 0.465 190 S N 0.538 116.103 115.700 -0.225 0.000 2.499 190 S HA 0.281 4.751 4.470 0.001 0.000 0.275 190 S C -1.289 172.990 174.600 -0.535 0.000 1.257 190 S CA -0.153 57.885 58.200 -0.271 0.000 1.050 190 S CB 0.318 63.408 63.200 -0.185 0.000 0.937 190 S HN 0.229 nan 8.310 nan 0.000 0.490 191 Y N 1.156 121.239 120.300 -0.362 0.000 2.350 191 Y HA 0.460 5.010 4.550 0.000 0.000 0.338 191 Y C 0.492 176.313 175.900 -0.132 0.000 0.961 191 Y CA -0.620 57.329 58.100 -0.252 0.000 1.100 191 Y CB 2.115 40.315 38.460 -0.432 0.000 1.179 191 Y HN 0.453 nan 8.280 nan 0.000 0.454 192 T N 2.894 117.531 114.554 0.137 0.000 2.916 192 T HA 0.450 4.801 4.350 0.001 0.000 0.298 192 T C -1.128 173.511 174.700 -0.102 0.000 1.031 192 T CA -0.715 61.399 62.100 0.023 0.000 0.993 192 T CB 0.582 69.426 68.868 -0.041 0.000 1.045 192 T HN 0.756 nan 8.240 nan 0.000 0.454 193 c N 2.241 120.638 118.600 -0.338 0.000 2.417 193 c HA 0.849 5.420 4.570 0.001 0.000 0.324 193 c C -0.414 173.442 174.090 -0.390 0.000 1.240 193 c CA -0.849 55.060 56.329 -0.701 0.000 1.632 193 c CB 0.317 42.093 42.510 -1.223 0.000 2.241 193 c HN 0.914 nan 8.230 nan 0.000 0.499 194 E N 1.829 121.820 120.200 -0.349 0.000 2.191 194 E HA 0.604 4.954 4.350 0.001 0.000 0.263 194 E C -0.668 175.809 176.600 -0.206 0.000 0.881 194 E CA -0.352 55.921 56.400 -0.212 0.000 0.757 194 E CB 2.128 31.743 29.700 -0.140 0.000 1.147 194 E HN 0.968 nan 8.360 nan 0.000 0.414 195 A N 2.628 125.344 122.820 -0.174 0.000 2.271 195 A HA 0.634 4.954 4.320 0.001 0.000 0.317 195 A C -0.159 177.360 177.584 -0.109 0.000 1.245 195 A CA -0.506 51.430 52.037 -0.169 0.000 0.857 195 A CB 0.648 19.525 19.000 -0.205 0.000 1.175 195 A HN 0.570 nan 8.150 nan 0.000 0.512 196 T N -0.356 114.153 114.554 -0.076 0.000 2.909 196 T HA 0.759 5.109 4.350 0.001 0.000 0.299 196 T C -0.261 174.471 174.700 0.053 0.000 1.073 196 T CA -0.339 61.748 62.100 -0.022 0.000 0.999 196 T CB 1.824 70.677 68.868 -0.024 0.000 1.098 196 T HN 0.943 nan 8.240 nan 0.000 0.477 197 H N 1.574 120.614 119.070 -0.051 0.000 5.342 197 H HA 0.435 4.991 4.556 0.001 0.000 0.087 197 H C -0.244 175.077 175.328 -0.012 0.000 1.318 197 H CA -0.149 55.880 56.048 -0.031 0.000 0.325 197 H CB 0.273 30.016 29.762 -0.033 0.000 1.669 197 H HN 0.483 nan 8.280 nan 0.000 0.097 198 K N 0.003 120.402 120.400 -0.000 0.000 2.501 198 K HA 0.190 4.510 4.320 0.001 0.000 0.204 198 K C 0.325 176.993 176.600 0.113 0.000 1.067 198 K CA 0.676 56.963 56.287 0.001 0.000 1.060 198 K CB 1.079 33.570 32.500 -0.014 0.000 0.873 198 K HN 0.504 nan 8.250 nan 0.000 0.540 199 T N -2.239 112.402 114.554 0.146 0.000 3.252 199 T HA 0.198 4.548 4.350 0.001 0.000 0.250 199 T C 0.432 175.169 174.700 0.063 0.000 1.123 199 T CA -0.050 62.120 62.100 0.116 0.000 1.006 199 T CB -0.083 68.842 68.868 0.096 0.000 0.992 199 T HN -0.013 nan 8.240 nan 0.000 0.547 200 S N -0.507 115.219 115.700 0.042 0.000 2.710 200 S HA 0.310 4.781 4.470 0.001 0.000 0.274 200 S C 0.771 175.373 174.600 0.004 0.000 1.029 200 S CA 0.055 58.267 58.200 0.020 0.000 0.864 200 S CB 0.603 63.809 63.200 0.011 0.000 1.103 200 S HN 0.403 nan 8.310 nan 0.000 0.460 201 T N 0.039 114.594 114.554 0.001 0.000 3.043 201 T HA 0.395 4.745 4.350 0.001 0.000 0.263 201 T C 0.673 175.366 174.700 -0.011 0.000 1.094 201 T CA 1.117 63.213 62.100 -0.006 0.000 1.127 201 T CB -0.104 68.763 68.868 -0.003 0.000 0.905 201 T HN 0.421 nan 8.240 nan 0.000 0.490 202 S N 1.606 117.300 115.700 -0.010 0.000 2.709 202 S HA 0.685 5.155 4.470 0.001 0.000 0.302 202 S C -2.773 171.815 174.600 -0.019 0.000 1.127 202 S CA -1.371 56.820 58.200 -0.016 0.000 0.905 202 S CB 2.207 65.398 63.200 -0.014 0.000 1.151 202 S HN 0.253 nan 8.310 nan 0.000 0.510 203 P HA 0.394 nan 4.420 nan 0.000 0.277 203 P C -1.092 176.184 177.300 -0.039 0.000 1.271 203 P CA -0.456 62.620 63.100 -0.040 0.000 0.795 203 P CB 0.356 32.023 31.700 -0.055 0.000 1.101 204 I N 0.627 121.165 120.570 -0.053 0.000 2.321 204 I HA 0.252 4.422 4.170 0.001 0.000 0.291 204 I C 0.029 176.102 176.117 -0.074 0.000 0.998 204 I CA -0.705 60.566 61.300 -0.049 0.000 1.227 204 I CB 0.976 38.950 38.000 -0.043 0.000 1.368 204 I HN 0.020 nan 8.210 nan 0.000 0.466 205 V N 7.182 127.058 119.914 -0.062 0.000 2.487 205 V HA 0.497 4.617 4.120 0.001 0.000 0.298 205 V C 0.043 176.101 176.094 -0.060 0.000 1.028 205 V CA -0.838 61.416 62.300 -0.077 0.000 0.860 205 V CB 2.169 33.955 31.823 -0.062 0.000 0.991 205 V HN 0.559 nan 8.190 nan 0.000 0.427 206 K N 2.259 122.614 120.400 -0.075 0.000 2.318 206 K HA 0.843 5.164 4.320 0.001 0.000 0.249 206 K C -0.581 176.021 176.600 0.003 0.000 0.942 206 K CA -0.472 55.794 56.287 -0.034 0.000 0.808 206 K CB 2.233 34.709 32.500 -0.041 0.000 1.189 206 K HN 0.692 nan 8.250 nan 0.000 0.428 207 S N 1.264 117.003 115.700 0.065 0.000 2.596 207 S HA 0.841 5.311 4.470 0.001 0.000 0.270 207 S C -1.840 172.898 174.600 0.230 0.000 1.155 207 S CA -0.763 57.500 58.200 0.104 0.000 0.827 207 S CB 0.720 63.930 63.200 0.017 0.000 1.130 207 S HN 0.480 nan 8.310 nan 0.000 0.467 208 F N 0.692 120.701 119.950 0.099 0.000 2.713 208 F HA 0.721 5.248 4.527 0.000 0.000 0.311 208 F C -0.862 175.025 175.800 0.145 0.000 1.141 208 F CA -1.020 57.036 58.000 0.093 0.000 0.939 208 F CB 0.523 39.568 39.000 0.076 0.000 1.325 208 F HN 0.447 nan 8.300 nan 0.000 0.453 209 N N 0.000 118.827 118.700 0.211 0.000 1.763 209 N HA 0.000 4.740 4.740 0.001 0.000 0.220 209 N CA 0.000 53.116 53.050 0.110 0.000 0.885 209 N CB 0.000 38.543 38.487 0.093 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667