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_D 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 0.000 176.286 176.300 -0.023 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 1 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 2 I N 0.723 121.278 120.570 -0.026 0.000 2.872 2 I HA 0.027 4.197 4.170 -0.001 0.000 0.291 2 I C 0.867 176.969 176.117 -0.026 0.000 1.216 2 I CA -0.172 61.116 61.300 -0.021 0.000 1.424 2 I CB 0.989 38.972 38.000 -0.028 0.000 1.351 2 I HN 0.031 nan 8.210 nan 0.000 0.592 3 V N 7.091 126.997 119.914 -0.013 0.000 2.277 3 V HA 0.242 4.362 4.120 -0.001 0.000 0.269 3 V C 0.479 176.570 176.094 -0.005 0.000 1.036 3 V CA -0.485 61.810 62.300 -0.008 0.000 0.821 3 V CB 0.677 32.501 31.823 0.002 0.000 1.052 3 V HN 0.405 nan 8.190 nan 0.000 0.462 4 L N 4.234 125.445 121.223 -0.020 0.000 2.416 4 L HA 0.387 4.727 4.340 -0.001 0.000 0.272 4 L C 0.467 177.347 176.870 0.016 0.000 1.161 4 L CA 0.368 55.195 54.840 -0.021 0.000 0.845 4 L CB 0.683 42.698 42.059 -0.072 0.000 1.119 4 L HN 0.469 nan 8.230 nan 0.000 0.464 5 T N 3.050 117.623 114.554 0.032 0.000 2.930 5 T HA 0.234 4.584 4.350 -0.001 0.000 0.313 5 T C -0.247 174.499 174.700 0.077 0.000 1.019 5 T CA -0.670 61.463 62.100 0.055 0.000 1.004 5 T CB 1.132 70.031 68.868 0.051 0.000 0.987 5 T HN 0.461 nan 8.240 nan 0.000 0.456 6 Q N 1.348 121.205 119.800 0.096 0.000 2.417 6 Q HA 0.276 4.615 4.340 -0.001 0.000 0.241 6 Q C 1.154 177.229 176.000 0.125 0.000 1.008 6 Q CA -0.247 55.635 55.803 0.132 0.000 0.901 6 Q CB 1.226 30.060 28.738 0.159 0.000 1.259 6 Q HN 0.636 nan 8.270 nan 0.000 0.489 7 S N 1.528 117.314 115.700 0.144 0.000 2.294 7 S HA 0.093 4.563 4.470 -0.001 0.000 0.182 7 S C -1.762 172.898 174.600 0.100 0.000 1.053 7 S CA -0.181 58.088 58.200 0.114 0.000 1.161 7 S CB -0.779 62.491 63.200 0.116 0.000 0.890 7 S HN 0.467 nan 8.310 nan 0.000 0.448 8 P HA 0.234 nan 4.420 nan 0.000 0.264 8 P C -0.128 177.225 177.300 0.089 0.000 1.193 8 P CA 0.345 63.497 63.100 0.086 0.000 0.763 8 P CB 0.604 32.357 31.700 0.089 0.000 0.810 9 A N 4.132 126.993 122.820 0.069 0.000 1.855 9 A HA 0.026 4.345 4.320 -0.001 0.000 0.215 9 A C 0.821 178.442 177.584 0.062 0.000 1.191 9 A CA 1.343 53.417 52.037 0.062 0.000 0.613 9 A CB -0.548 18.477 19.000 0.043 0.000 0.829 9 A HN 0.560 nan 8.150 nan 0.000 0.442 10 I N -1.038 119.566 120.570 0.058 0.000 2.769 10 I HA 0.537 4.706 4.170 -0.001 0.000 0.298 10 I C -0.587 175.574 176.117 0.074 0.000 1.128 10 I CA -0.559 60.778 61.300 0.062 0.000 1.031 10 I CB 2.266 40.290 38.000 0.041 0.000 1.235 10 I HN 0.559 nan 8.210 nan 0.000 0.423 11 M N 2.046 121.701 119.600 0.092 0.000 2.426 11 M HA 0.601 5.081 4.480 -0.001 0.000 0.289 11 M C -1.902 174.465 176.300 0.111 0.000 1.168 11 M CA -0.392 54.965 55.300 0.095 0.000 0.933 11 M CB 2.270 34.923 32.600 0.089 0.000 1.750 11 M HN 0.353 nan 8.290 nan 0.000 0.494 12 S N 1.376 117.144 115.700 0.112 0.000 2.578 12 S HA 1.008 5.478 4.470 -0.001 0.000 0.301 12 S C -1.022 173.631 174.600 0.089 0.000 1.091 12 S CA -0.416 57.858 58.200 0.123 0.000 1.032 12 S CB 1.919 65.221 63.200 0.170 0.000 1.064 12 S HN 0.971 nan 8.310 nan 0.000 0.508 13 A N 1.387 124.251 122.820 0.074 0.000 2.513 13 A HA 0.744 5.064 4.320 -0.001 0.000 0.296 13 A C -0.643 176.955 177.584 0.022 0.000 1.052 13 A CA -0.585 51.477 52.037 0.043 0.000 0.714 13 A CB 0.779 19.802 19.000 0.038 0.000 1.279 13 A HN 1.035 nan 8.150 nan 0.000 0.397 14 A N 3.393 126.214 122.820 0.002 0.000 2.401 14 A HA 0.683 5.002 4.320 -0.001 0.000 0.259 14 A C -2.349 175.225 177.584 -0.017 0.000 1.103 14 A CA -1.204 50.821 52.037 -0.019 0.000 0.789 14 A CB -0.598 18.384 19.000 -0.030 0.000 1.035 14 A HN 0.550 nan 8.150 nan 0.000 0.491 15 P HA 0.112 nan 4.420 nan 0.000 0.264 15 P C 1.157 178.441 177.300 -0.028 0.000 1.173 15 P CA 2.202 65.289 63.100 -0.021 0.000 0.761 15 P CB 0.407 32.095 31.700 -0.021 0.000 0.794 16 G N 1.002 109.780 108.800 -0.036 0.000 2.205 16 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.261 16 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.261 16 G C 0.407 175.280 174.900 -0.045 0.000 0.980 16 G CA 0.167 45.241 45.100 -0.043 0.000 0.632 16 G HN 0.609 nan 8.290 nan 0.000 0.533 17 D N 0.376 120.753 120.400 -0.039 0.000 2.384 17 D HA 0.417 5.056 4.640 -0.001 0.000 0.244 17 D C 0.292 176.563 176.300 -0.049 0.000 1.251 17 D CA 0.126 54.105 54.000 -0.035 0.000 0.961 17 D CB 0.541 41.328 40.800 -0.021 0.000 1.116 17 D HN 0.250 nan 8.370 nan 0.000 0.484 18 K N 0.984 121.358 120.400 -0.043 0.000 2.394 18 K HA 0.436 4.755 4.320 -0.001 0.000 0.260 18 K C -1.469 175.106 176.600 -0.042 0.000 0.967 18 K CA -0.704 55.550 56.287 -0.055 0.000 0.855 18 K CB 1.484 33.953 32.500 -0.052 0.000 1.101 18 K HN 0.137 nan 8.250 nan 0.000 0.433 19 V N 3.385 123.267 119.914 -0.052 0.000 2.680 19 V HA 0.600 4.720 4.120 -0.001 0.000 0.309 19 V C -1.222 174.843 176.094 -0.048 0.000 1.052 19 V CA -0.178 62.102 62.300 -0.033 0.000 0.908 19 V CB 2.356 34.172 31.823 -0.011 0.000 1.001 19 V HN 0.898 nan 8.190 nan 0.000 0.431 20 T N 7.346 121.885 114.554 -0.025 0.000 2.893 20 T HA 0.652 5.001 4.350 -0.001 0.000 0.293 20 T C -0.528 174.179 174.700 0.011 0.000 1.027 20 T CA -0.563 61.520 62.100 -0.029 0.000 0.988 20 T CB 1.508 70.369 68.868 -0.012 0.000 1.043 20 T HN 0.891 nan 8.240 nan 0.000 0.461 21 M N 0.467 120.080 119.600 0.022 0.000 2.518 21 M HA 0.740 5.219 4.480 -0.001 0.000 0.300 21 M C -1.062 175.358 176.300 0.200 0.000 1.175 21 M CA -0.707 54.662 55.300 0.116 0.000 0.890 21 M CB 2.163 34.858 32.600 0.159 0.000 1.710 21 M HN 0.443 nan 8.290 nan 0.000 0.453 22 T N 0.340 115.032 114.554 0.230 0.000 2.892 22 T HA 0.622 4.971 4.350 -0.001 0.000 0.280 22 T C -0.859 174.037 174.700 0.326 0.000 1.004 22 T CA -0.533 61.727 62.100 0.268 0.000 0.950 22 T CB 1.483 70.453 68.868 0.170 0.000 1.309 22 T HN 0.887 nan 8.240 nan 0.000 0.592 23 c N 2.405 121.161 118.600 0.260 0.000 3.033 23 c HA 0.388 4.958 4.570 -0.001 0.000 0.385 23 c C -0.842 173.342 174.090 0.157 0.000 0.945 23 c CA -0.785 55.646 56.329 0.170 0.000 1.252 23 c CB -1.180 41.385 42.510 0.092 0.000 1.553 23 c HN 0.792 nan 8.230 nan 0.000 0.563 24 S N 3.713 119.484 115.700 0.119 0.000 2.399 24 S HA 0.648 5.118 4.470 -0.001 0.000 0.301 24 S C 0.616 175.260 174.600 0.073 0.000 1.093 24 S CA 0.149 58.413 58.200 0.107 0.000 1.077 24 S CB 1.250 64.500 63.200 0.083 0.000 0.980 24 S HN 1.339 nan 8.310 nan 0.000 0.494 25 A N 2.825 125.693 122.820 0.081 0.000 2.429 25 A HA 0.426 4.745 4.320 -0.001 0.000 0.242 25 A C 1.414 179.022 177.584 0.039 0.000 1.088 25 A CA -0.010 52.051 52.037 0.041 0.000 0.784 25 A CB 0.029 19.056 19.000 0.045 0.000 1.038 25 A HN 0.977 nan 8.150 nan 0.000 0.501 26 S N -0.583 115.131 115.700 0.023 0.000 2.503 26 S HA 0.219 4.689 4.470 -0.001 0.000 0.217 26 S C 0.878 175.491 174.600 0.022 0.000 0.999 26 S CA 0.895 59.108 58.200 0.021 0.000 0.914 26 S CB -0.141 63.068 63.200 0.014 0.000 0.782 26 S HN 0.682 nan 8.310 nan 0.000 0.520 27 S N 0.393 116.107 115.700 0.024 0.000 4.163 27 S HA 0.593 5.062 4.470 -0.001 0.000 0.246 27 S C -0.690 173.932 174.600 0.036 0.000 1.069 27 S CA -0.550 57.665 58.200 0.025 0.000 1.544 27 S CB 0.880 64.092 63.200 0.020 0.000 1.166 27 S HN 0.305 nan 8.310 nan 0.000 0.747 28 S N 1.540 117.261 115.700 0.035 0.000 2.437 28 S HA 0.697 5.167 4.470 -0.001 0.000 0.305 28 S C -0.745 173.883 174.600 0.047 0.000 1.109 28 S CA -0.610 57.619 58.200 0.047 0.000 1.099 28 S CB 0.137 63.358 63.200 0.036 0.000 1.004 28 S HN 0.650 nan 8.310 nan 0.000 0.475 29 V N 2.419 122.379 119.914 0.076 0.000 3.001 29 V HA 0.943 5.063 4.120 -0.001 0.000 0.314 29 V C -0.608 175.523 176.094 0.062 0.000 1.099 29 V CA -0.771 61.541 62.300 0.020 0.000 0.989 29 V CB 1.904 33.678 31.823 -0.082 0.000 1.040 29 V HN 0.761 nan 8.190 nan 0.000 0.434 30 S N 1.769 117.448 115.700 -0.034 0.000 2.750 30 S HA 0.719 5.189 4.470 -0.001 0.000 0.276 30 S C -1.159 173.381 174.600 -0.101 0.000 1.165 30 S CA -0.471 57.677 58.200 -0.088 0.000 1.047 30 S CB 0.377 63.504 63.200 -0.122 0.000 1.056 30 S HN 1.215 nan 8.310 nan 0.000 0.481 31 Y N 0.371 120.672 120.300 0.002 0.000 3.402 31 Y HA -0.166 4.384 4.550 -0.001 0.000 0.211 31 Y C 0.088 175.780 175.900 -0.348 0.000 1.681 31 Y CA -0.646 57.416 58.100 -0.064 0.000 1.562 31 Y CB -1.868 36.583 38.460 -0.015 0.000 1.579 31 Y HN 0.557 nan 8.280 nan 0.000 0.539 32 I N 1.810 122.135 120.570 -0.408 0.000 2.993 32 I HA -0.130 4.039 4.170 -0.001 0.000 0.301 32 I C 1.014 177.007 176.117 -0.206 0.000 1.229 32 I CA 0.144 61.130 61.300 -0.524 0.000 1.435 32 I CB -0.011 37.550 38.000 -0.731 0.000 1.328 32 I HN 0.232 nan 8.210 nan 0.000 0.584 33 H N 4.020 122.985 119.070 -0.175 0.000 2.670 33 H HA 0.455 5.010 4.556 -0.001 0.000 0.361 33 H C -1.169 173.987 175.328 -0.287 0.000 1.169 33 H CA -0.771 55.241 56.048 -0.060 0.000 1.198 33 H CB 1.094 30.837 29.762 -0.031 0.000 1.700 33 H HN 0.491 nan 8.280 nan 0.000 0.542 34 W N 1.273 122.574 121.300 0.001 0.000 2.785 34 W HA 0.440 5.100 4.660 0.000 0.000 0.333 34 W C -1.095 175.343 176.519 -0.133 0.000 1.062 34 W CA -0.524 56.858 57.345 0.061 0.000 1.233 34 W CB 1.028 30.584 29.460 0.159 0.000 1.413 34 W HN 0.377 nan 8.180 nan 0.000 0.489 35 Y N 1.157 121.744 120.300 0.478 0.000 2.446 35 Y HA 0.410 4.960 4.550 -0.000 0.000 0.345 35 Y C 0.027 176.005 175.900 0.130 0.000 0.984 35 Y CA -1.335 56.952 58.100 0.312 0.000 1.058 35 Y CB 2.161 40.810 38.460 0.315 0.000 1.220 35 Y HN 0.319 nan 8.280 nan 0.000 0.455 36 Q N 2.633 122.404 119.800 -0.049 0.000 2.282 36 Q HA 0.403 4.742 4.340 -0.001 0.000 0.260 36 Q C -1.399 174.402 176.000 -0.331 0.000 0.964 36 Q CA -0.827 54.666 55.803 -0.518 0.000 0.880 36 Q CB 1.636 29.698 28.738 -1.126 0.000 1.286 36 Q HN 0.791 nan 8.270 nan 0.000 0.445 37 Q N 3.675 123.252 119.800 -0.373 0.000 2.414 37 Q HA 0.285 4.624 4.340 -0.001 0.000 0.256 37 Q C -1.540 174.336 176.000 -0.207 0.000 0.974 37 Q CA -0.425 55.262 55.803 -0.194 0.000 0.723 37 Q CB 1.184 29.906 28.738 -0.026 0.000 1.281 37 Q HN 0.503 nan 8.270 nan 0.000 0.470 38 K N 1.765 122.062 120.400 -0.171 0.000 2.297 38 K HA 0.266 4.586 4.320 -0.001 0.000 0.286 38 K C -0.244 176.315 176.600 -0.067 0.000 1.053 38 K CA -0.281 55.934 56.287 -0.120 0.000 0.940 38 K CB 1.068 33.510 32.500 -0.097 0.000 1.019 38 K HN 0.564 nan 8.250 nan 0.000 0.475 39 S N 1.899 117.570 115.700 -0.047 0.000 3.545 39 S HA -0.083 4.387 4.470 -0.001 0.000 0.421 39 S C 1.376 175.966 174.600 -0.017 0.000 1.160 39 S CA 0.856 59.044 58.200 -0.020 0.000 1.002 39 S CB -0.243 62.956 63.200 -0.002 0.000 0.703 39 S HN 1.022 nan 8.310 nan 0.000 0.505 40 G N 2.657 111.449 108.800 -0.014 0.000 2.258 40 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.233 40 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.233 40 G C 0.127 175.016 174.900 -0.018 0.000 1.006 40 G CA 0.010 45.102 45.100 -0.013 0.000 0.620 40 G HN 1.191 nan 8.290 nan 0.000 0.511 41 T N 0.403 114.941 114.554 -0.026 0.000 2.855 41 T HA 0.682 5.032 4.350 -0.001 0.000 0.281 41 T C 0.381 175.062 174.700 -0.031 0.000 1.007 41 T CA 0.357 62.440 62.100 -0.028 0.000 1.009 41 T CB 1.879 70.727 68.868 -0.033 0.000 0.983 41 T HN 1.323 nan 8.240 nan 0.000 0.455 42 S N 2.407 118.092 115.700 -0.026 0.000 2.560 42 S HA 0.267 4.737 4.470 -0.001 0.000 0.284 42 S C -2.493 172.097 174.600 -0.018 0.000 1.327 42 S CA -1.062 57.121 58.200 -0.029 0.000 1.055 42 S CB -0.739 62.445 63.200 -0.026 0.000 0.868 42 S HN 0.567 nan 8.310 nan 0.000 0.506 43 P HA 0.134 nan 4.420 nan 0.000 0.264 43 P C -0.504 176.853 177.300 0.096 0.000 1.173 43 P CA 0.232 63.358 63.100 0.044 0.000 0.761 43 P CB 0.296 32.009 31.700 0.021 0.000 0.794 44 K N 2.097 122.560 120.400 0.103 0.000 2.207 44 K HA 0.343 4.662 4.320 -0.001 0.000 0.255 44 K C -0.143 176.622 176.600 0.274 0.000 0.941 44 K CA -0.900 55.460 56.287 0.122 0.000 0.825 44 K CB 1.024 33.488 32.500 -0.061 0.000 1.119 44 K HN 0.152 nan 8.250 nan 0.000 0.430 45 R N 3.943 124.624 120.500 0.303 0.000 2.441 45 R HA 0.048 4.388 4.340 -0.001 0.000 0.300 45 R C 0.159 176.632 176.300 0.288 0.000 1.284 45 R CA 0.088 56.285 56.100 0.162 0.000 1.069 45 R CB -0.104 30.261 30.300 0.108 0.000 1.087 45 R HN 0.763 nan 8.270 nan 0.000 0.519 46 W N 3.365 124.639 121.300 -0.043 0.000 2.345 46 W HA -0.003 4.656 4.660 -0.001 0.000 0.315 46 W C 0.309 176.833 176.519 0.009 0.000 1.116 46 W CA -0.195 57.127 57.345 -0.039 0.000 1.239 46 W CB 0.121 29.532 29.460 -0.082 0.000 1.217 46 W HN 0.353 nan 8.180 nan 0.000 0.455 47 I N -0.093 120.656 120.570 0.300 0.000 2.488 47 I HA 0.165 4.335 4.170 -0.001 0.000 0.299 47 I C -0.786 175.533 176.117 0.336 0.000 0.984 47 I CA -0.616 60.805 61.300 0.201 0.000 1.250 47 I CB 1.170 39.223 38.000 0.088 0.000 1.389 47 I HN 0.014 nan 8.210 nan 0.000 0.488 48 Y N 1.951 122.332 120.300 0.135 0.000 2.504 48 Y HA 0.564 5.114 4.550 -0.001 0.000 0.344 48 Y C -0.823 175.233 175.900 0.260 0.000 1.023 48 Y CA -1.690 56.513 58.100 0.170 0.000 1.020 48 Y CB 1.351 39.734 38.460 -0.128 0.000 1.282 48 Y HN 0.571 nan 8.280 nan 0.000 0.454 49 D N 2.714 123.425 120.400 0.518 0.000 2.737 49 D HA -0.169 4.471 4.640 -0.001 0.000 0.243 49 D C 0.657 177.156 176.300 0.332 0.000 1.109 49 D CA 1.706 55.894 54.000 0.313 0.000 0.702 49 D CB -1.470 39.329 40.800 -0.001 0.000 1.068 49 D HN 1.029 nan 8.370 nan 0.000 0.432 50 T N -3.593 111.186 114.554 0.375 0.000 10.123 50 T HA -0.359 3.990 4.350 -0.001 0.000 0.405 50 T C 1.229 176.075 174.700 0.244 0.000 1.550 50 T CA 2.700 65.026 62.100 0.377 0.000 2.509 50 T CB -1.449 67.673 68.868 0.423 0.000 2.883 50 T HN 0.804 nan 8.240 nan 0.000 1.132 51 S N -1.329 114.435 115.700 0.108 0.000 2.546 51 S HA 0.268 4.737 4.470 -0.001 0.000 0.282 51 S C 0.084 174.624 174.600 -0.101 0.000 1.074 51 S CA -0.660 57.546 58.200 0.010 0.000 1.254 51 S CB 0.538 63.752 63.200 0.023 0.000 1.103 51 S HN 0.564 nan 8.310 nan 0.000 0.589 52 K N 1.846 122.099 120.400 -0.246 0.000 2.382 52 K HA 0.376 4.696 4.320 -0.001 0.000 0.275 52 K C -0.724 175.701 176.600 -0.292 0.000 1.009 52 K CA 0.062 56.105 56.287 -0.406 0.000 0.970 52 K CB 0.629 32.553 32.500 -0.959 0.000 0.934 52 K HN 0.275 nan 8.250 nan 0.000 0.479 53 L N 2.614 123.746 121.223 -0.153 0.000 2.289 53 L HA 0.181 4.520 4.340 -0.001 0.000 0.285 53 L C 0.151 177.058 176.870 0.062 0.000 1.049 53 L CA -0.593 54.199 54.840 -0.080 0.000 0.804 53 L CB 1.587 43.578 42.059 -0.114 0.000 1.195 53 L HN 0.691 nan 8.230 nan 0.000 0.428 54 T N 1.169 115.796 114.554 0.121 0.000 2.901 54 T HA -0.027 4.322 4.350 -0.001 0.000 0.301 54 T C 0.598 175.334 174.700 0.060 0.000 1.012 54 T CA -0.239 61.973 62.100 0.185 0.000 1.135 54 T CB 0.954 69.918 68.868 0.160 0.000 0.936 54 T HN 0.667 nan 8.240 nan 0.000 0.539 55 S N 2.579 118.321 115.700 0.071 0.000 3.689 55 S HA 0.137 4.607 4.470 -0.001 0.000 0.439 55 S C 1.518 176.130 174.600 0.021 0.000 1.025 55 S CA 0.780 59.001 58.200 0.035 0.000 1.576 55 S CB -1.293 61.927 63.200 0.033 0.000 0.965 55 S HN 1.269 nan 8.310 nan 0.000 0.578 56 G N 2.902 111.695 108.800 -0.012 0.000 2.545 56 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.195 56 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.195 56 G C 0.031 174.873 174.900 -0.098 0.000 1.009 56 G CA -0.284 44.809 45.100 -0.012 0.000 0.703 56 G HN 1.203 nan 8.290 nan 0.000 0.479 57 V N 2.591 122.351 119.914 -0.258 0.000 2.673 57 V HA 0.356 4.476 4.120 -0.001 0.000 0.303 57 V C -1.510 174.431 176.094 -0.255 0.000 1.046 57 V CA -0.655 61.293 62.300 -0.586 0.000 1.126 57 V CB 0.670 31.952 31.823 -0.903 0.000 0.934 57 V HN 0.196 nan 8.190 nan 0.000 0.487 58 P HA 0.118 nan 4.420 nan 0.000 0.271 58 P C 0.730 177.990 177.300 -0.066 0.000 1.220 58 P CA -0.208 62.867 63.100 -0.042 0.000 0.768 58 P CB 0.611 32.320 31.700 0.015 0.000 0.848 59 V N 3.304 123.168 119.914 -0.083 0.000 3.398 59 V HA -0.186 3.934 4.120 -0.001 0.000 0.275 59 V C 2.142 178.155 176.094 -0.135 0.000 1.207 59 V CA 1.207 63.452 62.300 -0.091 0.000 1.189 59 V CB -1.590 30.189 31.823 -0.074 0.000 0.838 59 V HN 0.600 nan 8.190 nan 0.000 0.546 60 R N -0.054 120.314 120.500 -0.220 0.000 2.115 60 R HA -0.033 4.307 4.340 -0.001 0.000 0.230 60 R C 0.612 176.642 176.300 -0.449 0.000 1.111 60 R CA 0.749 56.634 56.100 -0.360 0.000 0.976 60 R CB -0.001 29.992 30.300 -0.511 0.000 0.870 60 R HN 0.492 nan 8.270 nan 0.000 0.445 61 F N 0.312 120.154 119.950 -0.181 0.000 2.375 61 F HA 0.168 4.695 4.527 -0.000 0.000 0.333 61 F C 0.224 175.897 175.800 -0.212 0.000 1.104 61 F CA -0.319 57.547 58.000 -0.224 0.000 1.149 61 F CB 1.681 40.485 39.000 -0.326 0.000 1.190 61 F HN -0.074 nan 8.300 nan 0.000 0.533 62 S N 0.829 116.515 115.700 -0.023 0.000 2.750 62 S HA 0.610 5.080 4.470 -0.001 0.000 0.276 62 S C -0.466 174.060 174.600 -0.124 0.000 1.165 62 S CA -1.016 57.138 58.200 -0.077 0.000 1.047 62 S CB 0.847 63.999 63.200 -0.080 0.000 1.056 62 S HN 0.946 nan 8.310 nan 0.000 0.481 63 G N 1.159 109.887 108.800 -0.120 0.000 2.507 63 G HA2 0.667 4.627 3.960 -0.001 0.000 0.271 63 G HA3 0.667 4.627 3.960 -0.001 0.000 0.271 63 G C -0.252 174.644 174.900 -0.007 0.000 1.189 63 G CA -0.135 44.890 45.100 -0.124 0.000 0.859 63 G HN 1.523 nan 8.290 nan 0.000 0.542 64 S N -0.583 115.167 115.700 0.083 0.000 2.643 64 S HA 0.815 5.285 4.470 -0.001 0.000 0.266 64 S C -0.331 174.360 174.600 0.153 0.000 1.130 64 S CA 0.789 59.044 58.200 0.092 0.000 0.817 64 S CB 1.175 64.380 63.200 0.008 0.000 1.107 64 S HN 2.715 nan 8.310 nan 0.000 0.471 65 G N 0.487 109.253 108.800 -0.056 0.000 2.355 65 G HA2 0.494 4.453 3.960 -0.001 0.000 0.619 65 G HA3 0.494 4.453 3.960 -0.001 0.000 0.619 65 G C -0.637 173.750 174.900 -0.855 0.000 1.337 65 G CA 0.421 45.272 45.100 -0.415 0.000 0.993 65 G HN 2.400 nan 8.290 nan 0.000 0.599 66 S N -1.633 113.354 115.700 -1.189 0.000 2.567 66 S HA 0.801 5.271 4.470 -0.001 0.000 0.270 66 S C 1.394 175.673 174.600 -0.533 0.000 1.152 66 S CA 0.655 58.372 58.200 -0.805 0.000 0.835 66 S CB 1.217 64.203 63.200 -0.357 0.000 1.115 66 S HN 2.877 nan 8.310 nan 0.000 0.459 67 G N 1.818 110.498 108.800 -0.199 0.000 3.567 67 G HA2 -0.485 3.474 3.960 -0.001 0.000 0.379 67 G HA3 -0.485 3.474 3.960 -0.001 0.000 0.379 67 G C 1.206 176.155 174.900 0.080 0.000 2.015 67 G CA 2.577 47.663 45.100 -0.023 0.000 2.228 67 G HN 2.111 nan 8.290 nan 0.000 0.903 68 T N -2.411 112.156 114.554 0.023 0.000 2.955 68 T HA 0.507 4.857 4.350 -0.001 0.000 0.251 68 T C 0.659 175.435 174.700 0.125 0.000 1.002 68 T CA 1.446 63.597 62.100 0.085 0.000 0.970 68 T CB 0.228 69.120 68.868 0.040 0.000 1.091 68 T HN 1.050 nan 8.240 nan 0.000 0.495 69 S N 0.298 116.020 115.700 0.036 0.000 2.594 69 S HA 0.731 5.201 4.470 -0.001 0.000 0.296 69 S C -1.885 172.709 174.600 -0.011 0.000 1.124 69 S CA -0.646 57.607 58.200 0.088 0.000 1.011 69 S CB 0.698 63.920 63.200 0.037 0.000 1.016 69 S HN 0.351 nan 8.310 nan 0.000 0.485 70 Y N 1.435 121.796 120.300 0.102 0.000 2.686 70 Y HA 0.805 5.355 4.550 -0.000 0.000 0.330 70 Y C 0.563 176.611 175.900 0.248 0.000 1.082 70 Y CA -0.506 57.695 58.100 0.168 0.000 1.158 70 Y CB 1.970 40.560 38.460 0.218 0.000 1.333 70 Y HN 0.798 nan 8.280 nan 0.000 0.519 71 S N 0.246 116.224 115.700 0.463 0.000 2.595 71 S HA 0.677 5.146 4.470 -0.001 0.000 0.270 71 S C -2.137 172.429 174.600 -0.057 0.000 1.145 71 S CA -0.950 57.418 58.200 0.279 0.000 0.825 71 S CB 1.514 64.789 63.200 0.126 0.000 1.107 71 S HN 0.838 nan 8.310 nan 0.000 0.461 72 L N 0.670 121.665 121.223 -0.380 0.000 2.381 72 L HA 0.924 5.264 4.340 -0.001 0.000 0.268 72 L C -1.246 175.438 176.870 -0.310 0.000 0.997 72 L CA 0.071 54.524 54.840 -0.645 0.000 0.818 72 L CB 2.230 43.428 42.059 -1.434 0.000 1.310 72 L HN 0.968 nan 8.230 nan 0.000 0.416 73 T N 4.858 119.287 114.554 -0.209 0.000 2.903 73 T HA 0.596 4.946 4.350 -0.001 0.000 0.299 73 T C -0.757 173.865 174.700 -0.130 0.000 1.093 73 T CA -0.350 61.670 62.100 -0.134 0.000 1.002 73 T CB 1.693 70.496 68.868 -0.108 0.000 1.127 73 T HN 0.452 nan 8.240 nan 0.000 0.488 74 I N 2.658 123.122 120.570 -0.176 0.000 2.437 74 I HA 0.316 4.485 4.170 -0.001 0.000 0.279 74 I C -0.059 175.919 176.117 -0.232 0.000 1.028 74 I CA -0.843 60.259 61.300 -0.330 0.000 1.142 74 I CB 1.080 38.862 38.000 -0.362 0.000 1.266 74 I HN 0.433 nan 8.210 nan 0.000 0.461 75 N N 5.061 123.627 118.700 -0.223 0.000 2.421 75 N HA 0.062 4.802 4.740 -0.001 0.000 0.260 75 N C -0.368 175.047 175.510 -0.159 0.000 1.173 75 N CA 0.757 53.715 53.050 -0.153 0.000 0.960 75 N CB 0.395 38.804 38.487 -0.130 0.000 1.273 75 N HN 0.662 nan 8.380 nan 0.000 0.497 76 T N 1.339 115.816 114.554 -0.127 0.000 2.995 76 T HA -0.206 4.144 4.350 -0.001 0.000 0.456 76 T C 0.309 174.926 174.700 -0.138 0.000 0.777 76 T CA 0.401 62.437 62.100 -0.108 0.000 2.404 76 T CB -1.270 67.544 68.868 -0.090 0.000 1.682 76 T HN 0.687 nan 8.240 nan 0.000 0.624 77 M N 1.780 121.306 119.600 -0.123 0.000 2.226 77 M HA 0.713 5.193 4.480 -0.001 0.000 0.324 77 M C 0.473 176.735 176.300 -0.063 0.000 1.112 77 M CA 0.160 55.388 55.300 -0.120 0.000 1.176 77 M CB 0.832 33.397 32.600 -0.059 0.000 1.430 77 M HN 0.195 nan 8.290 nan 0.000 0.462 78 E N 1.444 121.625 120.200 -0.031 0.000 2.754 78 E HA 0.568 4.917 4.350 -0.001 0.000 0.224 78 E C 0.617 177.236 176.600 0.031 0.000 0.851 78 E CA -0.071 56.328 56.400 -0.002 0.000 1.047 78 E CB 0.500 30.207 29.700 0.012 0.000 1.584 78 E HN 0.806 nan 8.360 nan 0.000 0.429 79 A N 0.134 122.978 122.820 0.038 0.000 2.014 79 A HA -0.055 4.264 4.320 -0.001 0.000 0.210 79 A C 1.387 179.018 177.584 0.079 0.000 1.188 79 A CA 0.940 53.005 52.037 0.046 0.000 0.731 79 A CB -0.462 18.552 19.000 0.022 0.000 0.858 79 A HN 0.564 nan 8.150 nan 0.000 0.464 80 E N 0.123 120.379 120.200 0.094 0.000 2.405 80 E HA -0.050 4.300 4.350 -0.001 0.000 0.194 80 E C -0.632 176.097 176.600 0.214 0.000 1.149 80 E CA 0.570 57.049 56.400 0.130 0.000 0.933 80 E CB -0.176 29.604 29.700 0.133 0.000 1.028 80 E HN 0.351 nan 8.360 nan 0.000 0.487 81 D N 0.939 121.474 120.400 0.225 0.000 2.538 81 D HA 0.158 4.798 4.640 -0.001 0.000 0.231 81 D C -0.441 176.050 176.300 0.318 0.000 1.229 81 D CA -0.151 54.075 54.000 0.377 0.000 0.828 81 D CB 0.953 41.974 40.800 0.367 0.000 1.035 81 D HN 0.309 nan 8.370 nan 0.000 0.495 82 A N 0.918 123.846 122.820 0.179 0.000 2.310 82 A HA 0.680 5.000 4.320 -0.001 0.000 0.300 82 A C 0.309 177.916 177.584 0.039 0.000 1.269 82 A CA 0.001 52.108 52.037 0.118 0.000 0.909 82 A CB 0.341 19.385 19.000 0.074 0.000 1.144 82 A HN 0.217 nan 8.150 nan 0.000 0.540 83 A N 1.967 124.773 122.820 -0.023 0.000 2.573 83 A HA 0.852 5.172 4.320 -0.001 0.000 0.310 83 A C -0.427 176.940 177.584 -0.362 0.000 1.142 83 A CA -0.370 51.508 52.037 -0.265 0.000 0.620 83 A CB 0.477 19.167 19.000 -0.516 0.000 1.382 83 A HN 0.787 nan 8.150 nan 0.000 0.545 84 T N 0.758 114.956 114.554 -0.593 0.000 2.881 84 T HA 0.616 4.966 4.350 -0.001 0.000 0.291 84 T C -1.838 172.388 174.700 -0.790 0.000 0.990 84 T CA 0.112 61.896 62.100 -0.527 0.000 0.976 84 T CB 0.365 68.993 68.868 -0.399 0.000 0.970 84 T HN 0.364 nan 8.240 nan 0.000 0.438 85 Y N 2.059 122.247 120.300 -0.188 0.000 2.330 85 Y HA 0.523 5.073 4.550 -0.001 0.000 0.336 85 Y C -0.290 175.567 175.900 -0.072 0.000 1.036 85 Y CA -0.941 57.150 58.100 -0.016 0.000 1.125 85 Y CB 0.963 39.574 38.460 0.252 0.000 1.194 85 Y HN 0.595 nan 8.280 nan 0.000 0.469 86 Y N 2.445 122.968 120.300 0.373 0.000 2.328 86 Y HA 0.425 4.975 4.550 0.000 0.000 0.336 86 Y C 0.206 176.177 175.900 0.119 0.000 0.960 86 Y CA -1.270 56.988 58.100 0.264 0.000 1.134 86 Y CB 1.105 39.752 38.460 0.312 0.000 1.166 86 Y HN 0.770 nan 8.280 nan 0.000 0.464 87 c N 2.896 121.443 118.600 -0.089 0.000 2.459 87 c HA 0.708 5.278 4.570 -0.001 0.000 0.374 87 c C -0.386 173.511 174.090 -0.322 0.000 1.241 87 c CA -0.416 55.517 56.329 -0.659 0.000 2.352 87 c CB 1.173 43.032 42.510 -1.085 0.000 2.490 87 c HN 0.859 nan 8.230 nan 0.000 0.583 88 Q N 1.663 121.220 119.800 -0.405 0.000 2.353 88 Q HA 0.524 4.863 4.340 -0.001 0.000 0.275 88 Q C -1.651 174.130 176.000 -0.364 0.000 1.029 88 Q CA -0.048 55.491 55.803 -0.441 0.000 0.848 88 Q CB 2.475 30.895 28.738 -0.530 0.000 1.390 88 Q HN 1.040 nan 8.270 nan 0.000 0.401 89 Q N 1.496 121.099 119.800 -0.328 0.000 2.484 89 Q HA 0.705 5.045 4.340 -0.001 0.000 0.285 89 Q C -1.222 174.760 176.000 -0.031 0.000 1.097 89 Q CA -0.595 55.059 55.803 -0.248 0.000 0.802 89 Q CB 1.745 30.341 28.738 -0.237 0.000 1.444 89 Q HN 0.642 nan 8.270 nan 0.000 0.429 90 W N 1.635 122.812 121.300 -0.204 0.000 0.515 90 W HA 0.281 4.940 4.660 -0.002 0.000 0.311 90 W C -0.766 175.720 176.519 -0.055 0.000 0.820 90 W CA -0.101 57.172 57.345 -0.121 0.000 1.116 90 W CB 0.315 29.725 29.460 -0.084 0.000 1.047 90 W HN 0.897 nan 8.180 nan 0.000 0.510 91 S N -0.694 115.127 115.700 0.201 0.000 2.502 91 S HA 0.310 4.779 4.470 -0.001 0.000 0.215 91 S C 0.480 175.182 174.600 0.170 0.000 1.009 91 S CA 0.214 58.497 58.200 0.139 0.000 0.908 91 S CB 0.518 63.762 63.200 0.073 0.000 0.801 91 S HN 0.002 nan 8.310 nan 0.000 0.505 92 S N 1.745 117.555 115.700 0.183 0.000 2.524 92 S HA 0.337 4.806 4.470 -0.001 0.000 0.227 92 S C -0.752 173.938 174.600 0.150 0.000 1.304 92 S CA -0.682 57.608 58.200 0.150 0.000 1.185 92 S CB 0.320 63.565 63.200 0.075 0.000 1.104 92 S HN 0.602 nan 8.310 nan 0.000 0.475 93 H N 4.495 123.648 119.070 0.138 0.000 3.173 93 H HA 0.103 4.660 4.556 0.001 0.000 0.311 93 H C -2.066 173.227 175.328 -0.058 0.000 0.972 93 H CA 0.382 56.436 56.048 0.011 0.000 1.384 93 H CB 0.566 30.378 29.762 0.083 0.000 1.349 93 H HN 0.264 nan 8.280 nan 0.000 0.582 94 P HA 0.106 nan 4.420 nan 0.000 0.296 94 P C -1.135 175.831 177.300 -0.557 0.000 1.310 94 P CA -1.014 61.709 63.100 -0.629 0.000 0.900 94 P CB 1.613 33.092 31.700 -0.367 0.000 1.111 95 Q N 1.261 120.499 119.800 -0.937 0.000 2.568 95 Q HA 0.053 4.392 4.340 -0.001 0.000 0.367 95 Q C -0.086 175.716 176.000 -0.329 0.000 1.138 95 Q CA 0.979 56.402 55.803 -0.634 0.000 1.109 95 Q CB -1.371 26.892 28.738 -0.793 0.000 1.138 95 Q HN 0.598 nan 8.270 nan 0.000 0.419 96 T N -0.603 113.791 114.554 -0.268 0.000 2.903 96 T HA 0.783 5.133 4.350 -0.001 0.000 0.299 96 T C -0.653 173.885 174.700 -0.271 0.000 1.093 96 T CA -0.772 61.242 62.100 -0.144 0.000 1.002 96 T CB 1.024 69.832 68.868 -0.100 0.000 1.127 96 T HN 0.405 nan 8.240 nan 0.000 0.488 97 F N -0.028 119.850 119.950 -0.119 0.000 2.556 97 F HA 0.713 5.240 4.527 -0.001 0.000 0.327 97 F C 1.186 176.946 175.800 -0.066 0.000 1.059 97 F CA -0.639 57.297 58.000 -0.107 0.000 0.953 97 F CB 1.975 40.857 39.000 -0.196 0.000 1.227 97 F HN 1.012 nan 8.300 nan 0.000 0.478 98 G N 0.033 108.934 108.800 0.167 0.000 2.621 98 G HA2 0.375 4.335 3.960 -0.001 0.000 0.271 98 G HA3 0.375 4.335 3.960 -0.001 0.000 0.271 98 G C 0.965 175.999 174.900 0.223 0.000 1.236 98 G CA -0.203 44.983 45.100 0.143 0.000 0.958 98 G HN 0.907 nan 8.290 nan 0.000 0.512 99 G N -1.330 107.576 108.800 0.176 0.000 2.471 99 G HA2 0.427 4.387 3.960 -0.001 0.000 0.219 99 G HA3 0.427 4.387 3.960 -0.001 0.000 0.219 99 G C 1.011 176.078 174.900 0.278 0.000 1.125 99 G CA 1.024 46.230 45.100 0.178 0.000 0.775 99 G HN 2.047 nan 8.290 nan 0.000 0.548 100 G N -1.579 107.393 108.800 0.287 0.000 3.039 100 G HA2 0.116 4.076 3.960 -0.001 0.000 0.686 100 G HA3 0.116 4.076 3.960 -0.001 0.000 0.686 100 G C -0.486 174.445 174.900 0.052 0.000 1.066 100 G CA -0.339 44.828 45.100 0.111 0.000 0.774 100 G HN 0.552 nan 8.290 nan 0.000 0.591 101 T N 3.369 117.957 114.554 0.057 0.000 2.758 101 T HA 0.501 4.851 4.350 -0.001 0.000 0.285 101 T C 0.404 175.156 174.700 0.087 0.000 0.981 101 T CA -0.475 61.700 62.100 0.125 0.000 0.965 101 T CB 1.577 70.586 68.868 0.235 0.000 0.927 101 T HN 0.584 nan 8.240 nan 0.000 0.448 102 K N 3.174 123.613 120.400 0.064 0.000 2.248 102 K HA 0.367 4.687 4.320 -0.001 0.000 0.281 102 K C -0.943 175.723 176.600 0.111 0.000 1.054 102 K CA -0.773 55.541 56.287 0.046 0.000 0.903 102 K CB 0.612 33.128 32.500 0.026 0.000 1.077 102 K HN 0.307 nan 8.250 nan 0.000 0.474 103 L N 4.610 125.920 121.223 0.145 0.000 2.272 103 L HA 0.296 4.636 4.340 -0.001 0.000 0.289 103 L C -0.959 175.999 176.870 0.146 0.000 1.032 103 L CA 0.197 55.153 54.840 0.193 0.000 0.810 103 L CB 1.070 43.341 42.059 0.354 0.000 1.205 103 L HN 0.575 nan 8.230 nan 0.000 0.422 104 E N 5.780 126.065 120.200 0.142 0.000 2.218 104 E HA 0.347 4.697 4.350 -0.001 0.000 0.263 104 E C -0.692 175.988 176.600 0.134 0.000 0.879 104 E CA -0.673 55.812 56.400 0.143 0.000 0.762 104 E CB 1.875 31.685 29.700 0.183 0.000 1.166 104 E HN 0.568 nan 8.360 nan 0.000 0.415 105 I N 3.808 124.437 120.570 0.099 0.000 2.845 105 I HA -0.121 4.048 4.170 -0.001 0.000 0.290 105 I C 0.387 176.534 176.117 0.051 0.000 1.202 105 I CA 0.467 61.802 61.300 0.059 0.000 1.406 105 I CB -0.004 38.008 38.000 0.021 0.000 1.383 105 I HN 0.400 nan 8.210 nan 0.000 0.549 106 L N 8.422 129.659 121.223 0.024 0.000 2.367 106 L HA 0.356 4.696 4.340 -0.001 0.000 0.275 106 L C 0.327 177.055 176.870 -0.237 0.000 1.129 106 L CA -0.077 54.741 54.840 -0.038 0.000 0.839 106 L CB 0.269 42.334 42.059 0.009 0.000 1.133 106 L HN 0.706 nan 8.230 nan 0.000 0.453 107 R N 3.806 123.925 120.500 -0.635 0.000 2.817 107 R HA 0.800 5.139 4.340 -0.001 0.000 0.268 107 R C -1.271 174.595 176.300 -0.723 0.000 1.027 107 R CA -0.886 54.853 56.100 -0.601 0.000 0.928 107 R CB 1.166 31.198 30.300 -0.447 0.000 1.228 107 R HN 0.498 nan 8.270 nan 0.000 0.469 108 A N 1.402 124.015 122.820 -0.344 0.000 2.404 108 A HA 0.245 4.564 4.320 -0.001 0.000 0.273 108 A C -0.695 176.872 177.584 -0.028 0.000 1.144 108 A CA -0.295 51.648 52.037 -0.156 0.000 0.806 108 A CB -0.319 18.638 19.000 -0.072 0.000 1.080 108 A HN 0.708 nan 8.150 nan 0.000 0.509 109 D N 0.872 121.345 120.400 0.123 0.000 3.360 109 D HA 0.184 4.824 4.640 -0.001 0.000 0.192 109 D C 0.311 176.734 176.300 0.205 0.000 1.037 109 D CA 2.316 56.484 54.000 0.279 0.000 0.720 109 D CB 0.210 41.152 40.800 0.236 0.000 1.140 109 D HN 0.839 nan 8.370 nan 0.000 0.529 110 A N 1.508 124.479 122.820 0.253 0.000 2.393 110 A HA 0.751 5.071 4.320 -0.001 0.000 0.306 110 A C -0.429 177.192 177.584 0.062 0.000 1.050 110 A CA -0.410 51.715 52.037 0.147 0.000 0.724 110 A CB 1.697 20.792 19.000 0.158 0.000 1.248 110 A HN 0.609 nan 8.150 nan 0.000 0.424 111 A N 3.738 126.573 122.820 0.024 0.000 2.354 111 A HA 0.716 5.035 4.320 -0.001 0.000 0.269 111 A C -2.224 175.367 177.584 0.011 0.000 1.109 111 A CA -1.394 50.617 52.037 -0.043 0.000 0.800 111 A CB -0.298 18.699 19.000 -0.006 0.000 1.045 111 A HN 0.612 nan 8.150 nan 0.000 0.489 112 P HA 0.158 nan 4.420 nan 0.000 0.272 112 P C -0.391 176.956 177.300 0.077 0.000 1.230 112 P CA 0.134 63.288 63.100 0.089 0.000 0.788 112 P CB 0.566 32.227 31.700 -0.066 0.000 0.949 113 T N 0.964 115.588 114.554 0.117 0.000 3.332 113 T HA 0.214 4.563 4.350 -0.001 0.000 0.385 113 T C 0.123 174.883 174.700 0.101 0.000 1.695 113 T CA -0.401 61.750 62.100 0.085 0.000 1.397 113 T CB -0.375 68.537 68.868 0.073 0.000 1.100 113 T HN 0.085 nan 8.240 nan 0.000 0.669 114 V N 2.644 122.606 119.914 0.079 0.000 2.475 114 V HA 0.136 4.256 4.120 -0.001 0.000 0.292 114 V C 0.743 176.914 176.094 0.129 0.000 1.003 114 V CA 0.282 62.634 62.300 0.086 0.000 1.120 114 V CB 0.549 32.389 31.823 0.029 0.000 0.937 114 V HN 0.693 nan 8.190 nan 0.000 0.476 115 S N 5.703 121.537 115.700 0.223 0.000 2.605 115 S HA 0.639 5.109 4.470 -0.001 0.000 0.308 115 S C -0.705 174.180 174.600 0.474 0.000 1.113 115 S CA -0.558 57.845 58.200 0.338 0.000 1.049 115 S CB 0.956 64.452 63.200 0.494 0.000 1.001 115 S HN 0.663 nan 8.310 nan 0.000 0.480 116 I N 5.060 125.835 120.570 0.341 0.000 2.378 116 I HA 0.560 4.730 4.170 -0.001 0.000 0.291 116 I C -1.720 174.626 176.117 0.383 0.000 0.992 116 I CA -0.867 60.682 61.300 0.415 0.000 1.154 116 I CB 0.528 38.695 38.000 0.278 0.000 1.315 116 I HN 0.475 nan 8.210 nan 0.000 0.448 117 F N 8.053 128.049 119.950 0.076 0.000 2.444 117 F HA 0.596 5.123 4.527 -0.000 0.000 0.342 117 F C -2.238 173.477 175.800 -0.140 0.000 1.121 117 F CA -3.052 54.918 58.000 -0.050 0.000 0.997 117 F CB 0.847 39.825 39.000 -0.036 0.000 1.130 117 F HN 0.278 nan 8.300 nan 0.000 0.454 118 P HA 0.220 nan 4.420 nan 0.000 0.276 118 P C -2.455 174.729 177.300 -0.194 0.000 1.252 118 P CA -1.237 61.546 63.100 -0.528 0.000 0.802 118 P CB -0.042 30.988 31.700 -1.117 0.000 1.035 119 P HA -0.055 nan 4.420 nan 0.000 0.266 119 P C -0.528 176.701 177.300 -0.118 0.000 1.186 119 P CA 0.421 63.394 63.100 -0.212 0.000 0.767 119 P CB 0.173 31.627 31.700 -0.410 0.000 0.820 120 S N 1.050 116.700 115.700 -0.084 0.000 2.576 120 S HA 0.082 4.552 4.470 -0.001 0.000 0.276 120 S C 1.586 176.164 174.600 -0.037 0.000 1.339 120 S CA -0.202 57.972 58.200 -0.044 0.000 1.039 120 S CB 0.129 63.310 63.200 -0.031 0.000 0.902 120 S HN 0.596 nan 8.310 nan 0.000 0.516 121 S N 1.138 116.827 115.700 -0.018 0.000 2.428 121 S HA -0.115 4.355 4.470 -0.001 0.000 0.230 121 S C 1.343 175.939 174.600 -0.006 0.000 1.014 121 S CA 0.718 58.916 58.200 -0.004 0.000 0.957 121 S CB -0.486 62.715 63.200 0.001 0.000 0.784 121 S HN 0.737 nan 8.310 nan 0.000 0.499 122 E N 1.429 121.623 120.200 -0.011 0.000 2.110 122 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 122 E C 2.262 178.852 176.600 -0.016 0.000 0.988 122 E CA 1.298 57.691 56.400 -0.010 0.000 0.804 122 E CB -0.194 29.500 29.700 -0.010 0.000 0.745 122 E HN 0.715 nan 8.360 nan 0.000 0.458 123 Q N 0.069 119.853 119.800 -0.028 0.000 2.020 123 Q HA -0.096 4.243 4.340 -0.001 0.000 0.198 123 Q C 2.133 178.115 176.000 -0.030 0.000 0.974 123 Q CA 0.881 56.661 55.803 -0.038 0.000 0.829 123 Q CB -0.028 28.672 28.738 -0.064 0.000 0.894 123 Q HN 0.294 nan 8.270 nan 0.000 0.433 124 L N 0.319 121.527 121.223 -0.026 0.000 2.261 124 L HA -0.128 4.212 4.340 -0.001 0.000 0.216 124 L C 1.554 178.432 176.870 0.013 0.000 1.114 124 L CA 0.822 55.664 54.840 0.003 0.000 0.777 124 L CB -0.176 41.906 42.059 0.039 0.000 0.910 124 L HN 0.131 nan 8.230 nan 0.000 0.440 125 T N 0.023 114.581 114.554 0.005 0.000 3.667 125 T HA 0.086 4.436 4.350 -0.001 0.000 0.240 125 T C 0.351 175.052 174.700 0.001 0.000 0.919 125 T CA 0.649 62.753 62.100 0.006 0.000 0.928 125 T CB -0.523 68.347 68.868 0.004 0.000 1.151 125 T HN 0.487 nan 8.240 nan 0.000 0.644 126 S N -1.683 114.017 115.700 0.001 0.000 3.685 126 S HA 0.309 4.779 4.470 -0.001 0.000 0.106 126 S C 1.120 175.717 174.600 -0.004 0.000 0.859 126 S CA -0.256 57.942 58.200 -0.002 0.000 0.823 126 S CB -0.894 62.301 63.200 -0.007 0.000 1.208 126 S HN 0.549 nan 8.310 nan 0.000 0.695 127 G N 0.711 109.514 108.800 0.004 0.000 2.366 127 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.263 127 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.263 127 G C 0.828 175.726 174.900 -0.004 0.000 0.986 127 G CA 0.622 45.726 45.100 0.007 0.000 0.632 127 G HN 1.841 nan 8.290 nan 0.000 0.555 128 G N -0.557 108.229 108.800 -0.023 0.000 2.415 128 G HA2 0.695 4.654 3.960 -0.001 0.000 0.269 128 G HA3 0.695 4.654 3.960 -0.001 0.000 0.269 128 G C -0.025 174.822 174.900 -0.087 0.000 1.209 128 G CA 0.401 45.471 45.100 -0.050 0.000 0.835 128 G HN 1.577 nan 8.290 nan 0.000 0.534 129 A N 1.754 124.492 122.820 -0.136 0.000 3.127 129 A HA 0.615 4.934 4.320 -0.001 0.000 0.319 129 A C 0.115 177.517 177.584 -0.302 0.000 1.104 129 A CA -0.439 51.431 52.037 -0.279 0.000 0.802 129 A CB 0.608 19.399 19.000 -0.347 0.000 1.193 129 A HN 0.567 nan 8.150 nan 0.000 0.479 130 S N 0.540 116.094 115.700 -0.244 0.000 2.465 130 S HA 0.413 4.883 4.470 -0.001 0.000 0.279 130 S C 0.029 174.489 174.600 -0.234 0.000 1.201 130 S CA -0.204 57.860 58.200 -0.227 0.000 1.053 130 S CB 1.061 64.158 63.200 -0.171 0.000 0.953 130 S HN 0.497 nan 8.310 nan 0.000 0.488 131 V N 5.772 125.534 119.914 -0.252 0.000 2.275 131 V HA 0.236 4.356 4.120 -0.001 0.000 0.272 131 V C -0.044 176.048 176.094 -0.003 0.000 1.028 131 V CA -0.562 61.677 62.300 -0.101 0.000 0.810 131 V CB 0.979 32.771 31.823 -0.052 0.000 1.043 131 V HN 0.674 nan 8.190 nan 0.000 0.453 132 V N 3.643 123.572 119.914 0.025 0.000 2.649 132 V HA 0.190 4.310 4.120 -0.001 0.000 0.292 132 V C 0.520 176.699 176.094 0.142 0.000 1.055 132 V CA -0.270 62.003 62.300 -0.046 0.000 1.023 132 V CB 1.419 32.983 31.823 -0.433 0.000 0.992 132 V HN 0.939 nan 8.190 nan 0.000 0.480 133 c N 6.556 125.231 118.600 0.126 0.000 3.495 133 c HA 0.488 5.058 4.570 -0.001 0.000 0.201 133 c C 0.095 174.194 174.090 0.016 0.000 1.408 133 c CA -1.000 55.384 56.329 0.091 0.000 1.367 133 c CB -1.819 40.620 42.510 -0.119 0.000 1.845 133 c HN 0.674 nan 8.230 nan 0.000 0.500 134 F N 2.155 122.112 119.950 0.011 0.000 2.628 134 F HA 0.124 4.650 4.527 -0.001 0.000 0.362 134 F C 0.844 176.658 175.800 0.023 0.000 1.106 134 F CA 1.002 58.991 58.000 -0.018 0.000 1.333 134 F CB 0.471 39.443 39.000 -0.048 0.000 0.996 134 F HN 0.328 nan 8.300 nan 0.000 0.608 135 L N 3.621 125.007 121.223 0.272 0.000 2.502 135 L HA 0.273 4.612 4.340 -0.001 0.000 0.249 135 L C -0.603 176.444 176.870 0.294 0.000 1.446 135 L CA -0.328 54.638 54.840 0.210 0.000 0.887 135 L CB 0.323 42.459 42.059 0.128 0.000 1.126 135 L HN 0.576 nan 8.230 nan 0.000 0.509 136 N N 2.641 121.457 118.700 0.194 0.000 2.520 136 N HA 0.190 4.930 4.740 -0.001 0.000 0.273 136 N C -0.504 175.075 175.510 0.114 0.000 1.155 136 N CA -0.424 52.689 53.050 0.106 0.000 0.967 136 N CB 0.387 38.872 38.487 -0.004 0.000 1.092 136 N HN 0.423 nan 8.380 nan 0.000 0.457 137 N N 1.420 120.100 118.700 -0.034 0.000 3.101 137 N HA -0.229 4.510 4.740 -0.001 0.000 0.291 137 N C -1.318 174.209 175.510 0.028 0.000 1.752 137 N CA 0.967 53.949 53.050 -0.114 0.000 1.854 137 N CB -0.714 37.743 38.487 -0.050 0.000 0.851 137 N HN 0.446 nan 8.380 nan 0.000 0.576 138 F N -1.122 118.869 119.950 0.068 0.000 2.858 138 F HA 0.452 4.978 4.527 -0.001 0.000 0.319 138 F C -0.265 175.640 175.800 0.176 0.000 1.166 138 F CA -1.124 56.901 58.000 0.042 0.000 0.899 138 F CB 0.406 39.358 39.000 -0.081 0.000 1.332 138 F HN 0.266 nan 8.300 nan 0.000 0.461 139 Y N 1.471 122.040 120.300 0.447 0.000 2.414 139 Y HA 0.447 4.997 4.550 -0.001 0.000 0.248 139 Y C -1.830 174.482 175.900 0.686 0.000 1.054 139 Y CA -0.178 58.164 58.100 0.403 0.000 1.156 139 Y CB -0.149 38.451 38.460 0.233 0.000 1.051 139 Y HN 0.308 nan 8.280 nan 0.000 0.485 140 P HA -0.032 nan 4.420 nan 0.000 0.262 140 P C -0.644 176.792 177.300 0.227 0.000 1.199 140 P CA 0.629 63.629 63.100 -0.166 0.000 0.763 140 P CB 0.546 32.199 31.700 -0.078 0.000 0.790 141 K N 1.852 122.298 120.400 0.078 0.000 2.589 141 K HA -0.111 4.209 4.320 -0.001 0.000 0.195 141 K C -0.181 176.438 176.600 0.032 0.000 1.042 141 K CA 0.759 57.007 56.287 -0.067 0.000 0.940 141 K CB -0.390 31.467 32.500 -1.072 0.000 0.776 141 K HN 0.351 nan 8.250 nan 0.000 0.487 142 D N 1.797 122.167 120.400 -0.051 0.000 2.344 142 D HA 0.199 4.839 4.640 -0.001 0.000 0.253 142 D C -0.459 175.781 176.300 -0.099 0.000 1.255 142 D CA 0.258 54.196 54.000 -0.103 0.000 0.894 142 D CB 0.715 41.421 40.800 -0.157 0.000 1.067 142 D HN 0.256 nan 8.370 nan 0.000 0.492 143 I N 1.866 122.452 120.570 0.026 0.000 2.994 143 I HA 0.287 4.456 4.170 -0.001 0.000 0.306 143 I C -1.485 174.688 176.117 0.093 0.000 1.195 143 I CA -0.748 60.549 61.300 -0.005 0.000 1.001 143 I CB 2.341 40.237 38.000 -0.173 0.000 1.244 143 I HN 0.045 nan 8.210 nan 0.000 0.437 144 N N 4.712 123.427 118.700 0.025 0.000 2.500 144 N HA 0.325 5.064 4.740 -0.001 0.000 0.291 144 N C -1.555 173.947 175.510 -0.014 0.000 1.092 144 N CA -0.251 52.824 53.050 0.043 0.000 0.890 144 N CB 2.837 41.339 38.487 0.025 0.000 1.466 144 N HN 0.316 nan 8.380 nan 0.000 0.507 145 V N 2.184 122.088 119.914 -0.017 0.000 2.539 145 V HA 0.494 4.614 4.120 -0.001 0.000 0.292 145 V C -0.343 175.712 176.094 -0.065 0.000 1.045 145 V CA -0.239 62.002 62.300 -0.098 0.000 0.945 145 V CB 1.272 33.017 31.823 -0.131 0.000 0.993 145 V HN 0.560 nan 8.190 nan 0.000 0.464 146 K N 5.916 126.226 120.400 -0.150 0.000 2.507 146 K HA 0.366 4.686 4.320 -0.001 0.000 0.251 146 K C -1.871 174.654 176.600 -0.125 0.000 0.943 146 K CA -0.596 55.658 56.287 -0.056 0.000 0.794 146 K CB 1.387 33.867 32.500 -0.035 0.000 1.188 146 K HN 0.716 nan 8.250 nan 0.000 0.428 147 W N 2.988 124.278 121.300 -0.017 0.000 2.516 147 W HA 0.450 5.110 4.660 -0.001 0.000 0.343 147 W C -0.207 176.278 176.519 -0.056 0.000 1.094 147 W CA -0.514 56.817 57.345 -0.023 0.000 1.250 147 W CB 1.443 30.896 29.460 -0.010 0.000 1.308 147 W HN 0.258 nan 8.180 nan 0.000 0.588 148 K N 3.334 123.851 120.400 0.194 0.000 2.565 148 K HA 0.442 4.761 4.320 -0.001 0.000 0.249 148 K C -1.207 175.331 176.600 -0.103 0.000 0.958 148 K CA -0.710 55.588 56.287 0.018 0.000 0.806 148 K CB 1.950 34.434 32.500 -0.027 0.000 1.194 148 K HN 0.343 nan 8.250 nan 0.000 0.434 149 I N 3.095 123.518 120.570 -0.245 0.000 2.312 149 I HA 0.081 4.250 4.170 -0.001 0.000 0.290 149 I C -0.204 175.627 176.117 -0.477 0.000 1.008 149 I CA -0.211 60.753 61.300 -0.560 0.000 1.226 149 I CB 1.064 38.643 38.000 -0.702 0.000 1.371 149 I HN 0.699 nan 8.210 nan 0.000 0.468 150 D N 5.720 125.860 120.400 -0.433 0.000 2.697 150 D HA -0.162 4.478 4.640 -0.001 0.000 0.238 150 D C 0.724 176.924 176.300 -0.166 0.000 1.152 150 D CA 1.418 55.272 54.000 -0.244 0.000 0.666 150 D CB -0.749 39.937 40.800 -0.190 0.000 1.037 150 D HN 1.118 nan 8.370 nan 0.000 0.423 151 G N 0.245 108.958 108.800 -0.145 0.000 2.387 151 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.270 151 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.270 151 G C -0.106 174.741 174.900 -0.089 0.000 0.957 151 G CA 0.888 45.931 45.100 -0.094 0.000 1.352 151 G HN 1.064 nan 8.290 nan 0.000 0.457 152 S N 0.095 115.741 115.700 -0.091 0.000 2.605 152 S HA 0.379 4.848 4.470 -0.001 0.000 0.324 152 S C -0.186 174.380 174.600 -0.056 0.000 0.978 152 S CA 0.316 58.472 58.200 -0.073 0.000 0.864 152 S CB 0.830 63.975 63.200 -0.092 0.000 1.095 152 S HN 1.529 nan 8.310 nan 0.000 0.460 153 E N 2.274 122.458 120.200 -0.026 0.000 2.598 153 E HA 0.229 4.578 4.350 -0.001 0.000 0.273 153 E C -0.176 176.425 176.600 0.002 0.000 1.029 153 E CA 0.913 57.313 56.400 0.001 0.000 0.985 153 E CB 0.375 30.077 29.700 0.004 0.000 0.988 153 E HN 0.573 nan 8.360 nan 0.000 0.460 154 R N 1.713 122.237 120.500 0.039 0.000 2.678 154 R HA 0.168 4.508 4.340 -0.001 0.000 0.267 154 R C -1.183 175.154 176.300 0.061 0.000 1.173 154 R CA -0.009 56.108 56.100 0.028 0.000 1.061 154 R CB 0.469 30.772 30.300 0.006 0.000 1.262 154 R HN 0.660 nan 8.270 nan 0.000 0.427 155 Q N 1.485 121.305 119.800 0.034 0.000 2.211 155 Q HA 0.326 4.665 4.340 -0.001 0.000 0.242 155 Q C -0.601 175.406 176.000 0.012 0.000 0.825 155 Q CA -0.178 55.651 55.803 0.043 0.000 0.951 155 Q CB 0.779 29.543 28.738 0.044 0.000 1.130 155 Q HN 0.519 nan 8.270 nan 0.000 0.496 156 N N 0.703 119.398 118.700 -0.008 0.000 2.401 156 N HA 0.403 5.143 4.740 -0.001 0.000 0.255 156 N C 0.474 175.953 175.510 -0.050 0.000 1.110 156 N CA 0.683 53.721 53.050 -0.020 0.000 0.949 156 N CB 1.230 39.709 38.487 -0.013 0.000 1.110 156 N HN 0.273 nan 8.380 nan 0.000 0.490 157 G N 0.052 108.820 108.800 -0.055 0.000 2.211 157 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.201 157 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.201 157 G C -0.064 174.759 174.900 -0.129 0.000 0.997 157 G CA -0.358 44.689 45.100 -0.089 0.000 0.652 157 G HN 0.464 nan 8.290 nan 0.000 0.500 158 V N 2.001 121.851 119.914 -0.106 0.000 2.715 158 V HA 0.499 4.619 4.120 -0.001 0.000 0.299 158 V C 0.776 176.851 176.094 -0.030 0.000 1.054 158 V CA 0.216 62.461 62.300 -0.091 0.000 1.077 158 V CB 1.594 33.438 31.823 0.034 0.000 0.972 158 V HN 0.296 nan 8.190 nan 0.000 0.484 159 L N 5.103 126.310 121.223 -0.027 0.000 2.514 159 L HA 0.391 4.731 4.340 -0.001 0.000 0.257 159 L C -0.602 176.251 176.870 -0.027 0.000 1.101 159 L CA -0.409 54.421 54.840 -0.016 0.000 0.911 159 L CB 1.411 43.447 42.059 -0.038 0.000 1.162 159 L HN 0.679 nan 8.230 nan 0.000 0.477 160 N N 1.335 120.015 118.700 -0.034 0.000 2.503 160 N HA 0.348 5.088 4.740 -0.001 0.000 0.267 160 N C -0.173 175.254 175.510 -0.138 0.000 1.214 160 N CA -0.090 52.843 53.050 -0.196 0.000 0.959 160 N CB 1.904 40.149 38.487 -0.403 0.000 1.142 160 N HN 0.329 nan 8.380 nan 0.000 0.455 161 S N 0.119 115.658 115.700 -0.268 0.000 2.566 161 S HA 0.442 4.911 4.470 -0.001 0.000 0.273 161 S C -1.735 172.836 174.600 -0.048 0.000 1.157 161 S CA -0.813 57.397 58.200 0.016 0.000 0.938 161 S CB 0.531 63.759 63.200 0.046 0.000 1.087 161 S HN 0.454 nan 8.310 nan 0.000 0.474 162 W N 2.814 124.161 121.300 0.078 0.000 2.578 162 W HA 0.420 5.080 4.660 -0.001 0.000 0.346 162 W C 0.120 176.684 176.519 0.075 0.000 1.075 162 W CA -0.776 56.624 57.345 0.092 0.000 1.233 162 W CB 1.911 31.406 29.460 0.059 0.000 1.358 162 W HN 0.677 nan 8.180 nan 0.000 0.574 163 T N -0.634 114.103 114.554 0.305 0.000 2.907 163 T HA 0.106 4.455 4.350 -0.001 0.000 0.284 163 T C -0.416 174.419 174.700 0.225 0.000 1.004 163 T CA -0.713 61.507 62.100 0.200 0.000 1.063 163 T CB 1.915 70.855 68.868 0.120 0.000 0.992 163 T HN 0.180 nan 8.240 nan 0.000 0.483 164 D N 1.005 121.503 120.400 0.164 0.000 2.341 164 D HA 0.029 4.669 4.640 -0.001 0.000 0.245 164 D C 0.320 176.735 176.300 0.193 0.000 1.106 164 D CA -0.276 53.828 54.000 0.174 0.000 0.905 164 D CB 0.678 41.541 40.800 0.105 0.000 1.202 164 D HN 0.574 nan 8.370 nan 0.000 0.426 165 Q N 2.003 121.975 119.800 0.288 0.000 2.568 165 Q HA -0.160 4.180 4.340 -0.001 0.000 0.367 165 Q C -0.193 175.801 176.000 -0.010 0.000 1.138 165 Q CA 0.592 56.442 55.803 0.077 0.000 1.109 165 Q CB 0.416 29.179 28.738 0.041 0.000 1.138 165 Q HN 0.516 nan 8.270 nan 0.000 0.419 166 D N 1.365 121.713 120.400 -0.087 0.000 2.443 166 D HA -0.064 4.575 4.640 -0.001 0.000 0.239 166 D C 0.994 177.267 176.300 -0.044 0.000 1.136 166 D CA 0.663 54.626 54.000 -0.062 0.000 0.879 166 D CB 1.026 41.772 40.800 -0.090 0.000 1.195 166 D HN 0.694 nan 8.370 nan 0.000 0.443 167 S N 4.399 120.085 115.700 -0.023 0.000 2.348 167 S HA -0.163 4.306 4.470 -0.001 0.000 0.221 167 S C 1.335 175.924 174.600 -0.018 0.000 1.033 167 S CA 0.753 58.946 58.200 -0.011 0.000 1.010 167 S CB 0.048 63.246 63.200 -0.004 0.000 0.891 167 S HN 0.453 nan 8.310 nan 0.000 0.442 168 K N 2.328 122.712 120.400 -0.025 0.000 2.174 168 K HA -0.035 4.284 4.320 -0.001 0.000 0.186 168 K C 1.664 178.239 176.600 -0.042 0.000 1.082 168 K CA 0.927 57.197 56.287 -0.028 0.000 1.067 168 K CB -1.240 31.244 32.500 -0.028 0.000 1.449 168 K HN 0.634 nan 8.250 nan 0.000 0.474 169 D N 0.930 121.300 120.400 -0.049 0.000 2.426 169 D HA -0.176 4.463 4.640 -0.001 0.000 0.218 169 D C -0.335 175.916 176.300 -0.082 0.000 0.978 169 D CA 0.995 54.960 54.000 -0.059 0.000 0.983 169 D CB -0.345 40.421 40.800 -0.056 0.000 0.862 169 D HN 0.263 nan 8.370 nan 0.000 0.498 170 S N -0.685 114.959 115.700 -0.094 0.000 3.587 170 S HA -0.195 4.275 4.470 -0.001 0.000 0.337 170 S C 0.561 175.037 174.600 -0.207 0.000 1.119 170 S CA 1.082 59.207 58.200 -0.125 0.000 0.976 170 S CB -2.116 61.028 63.200 -0.093 0.000 0.922 170 S HN 0.904 nan 8.310 nan 0.000 0.503 171 T N -1.673 112.733 114.554 -0.247 0.000 2.948 171 T HA 0.765 5.115 4.350 -0.001 0.000 0.285 171 T C -0.053 174.312 174.700 -0.557 0.000 1.019 171 T CA -0.730 61.154 62.100 -0.361 0.000 1.013 171 T CB 1.237 69.979 68.868 -0.211 0.000 1.117 171 T HN 0.208 nan 8.240 nan 0.000 0.533 172 Y N -0.228 119.781 120.300 -0.484 0.000 2.565 172 Y HA 0.662 5.211 4.550 -0.001 0.000 0.325 172 Y C 0.657 176.009 175.900 -0.913 0.000 1.221 172 Y CA -0.806 56.891 58.100 -0.671 0.000 1.316 172 Y CB 2.096 40.105 38.460 -0.752 0.000 1.404 172 Y HN 0.867 nan 8.280 nan 0.000 0.527 173 S N 1.691 117.223 115.700 -0.281 0.000 2.580 173 S HA 0.432 4.902 4.470 -0.001 0.000 0.281 173 S C -1.574 173.144 174.600 0.197 0.000 1.129 173 S CA -0.951 57.242 58.200 -0.011 0.000 0.862 173 S CB 1.815 64.996 63.200 -0.031 0.000 1.090 173 S HN 0.585 nan 8.310 nan 0.000 0.451 174 M N 2.751 122.474 119.600 0.204 0.000 2.371 174 M HA 0.552 5.031 4.480 -0.001 0.000 0.287 174 M C -1.576 174.726 176.300 0.002 0.000 1.149 174 M CA -0.296 54.963 55.300 -0.067 0.000 0.929 174 M CB 2.131 34.447 32.600 -0.472 0.000 1.683 174 M HN 0.837 nan 8.290 nan 0.000 0.470 175 S N 2.844 118.521 115.700 -0.038 0.000 2.451 175 S HA 0.635 5.105 4.470 -0.001 0.000 0.301 175 S C -0.887 173.626 174.600 -0.144 0.000 1.116 175 S CA -0.386 57.810 58.200 -0.007 0.000 1.093 175 S CB 1.521 64.748 63.200 0.046 0.000 1.017 175 S HN 0.716 nan 8.310 nan 0.000 0.482 176 S N 3.453 119.101 115.700 -0.087 0.000 2.669 176 S HA 0.540 5.010 4.470 -0.001 0.000 0.315 176 S C -0.782 173.931 174.600 0.189 0.000 1.106 176 S CA -0.535 57.695 58.200 0.049 0.000 1.107 176 S CB 0.475 63.755 63.200 0.133 0.000 0.990 176 S HN 0.807 nan 8.310 nan 0.000 0.471 177 T N 5.954 120.519 114.554 0.018 0.000 2.770 177 T HA 0.382 4.732 4.350 -0.001 0.000 0.297 177 T C -0.390 174.153 174.700 -0.262 0.000 0.997 177 T CA -0.488 61.553 62.100 -0.098 0.000 0.949 177 T CB 0.685 69.464 68.868 -0.149 0.000 0.941 177 T HN 0.595 nan 8.240 nan 0.000 0.457 178 L N 4.206 125.062 121.223 -0.611 0.000 2.305 178 L HA 0.596 4.936 4.340 -0.001 0.000 0.281 178 L C -0.132 176.470 176.870 -0.447 0.000 1.085 178 L CA 0.349 54.738 54.840 -0.752 0.000 0.813 178 L CB 0.685 41.869 42.059 -1.458 0.000 1.157 178 L HN 0.574 nan 8.230 nan 0.000 0.436 179 T N 5.913 120.294 114.554 -0.287 0.000 2.912 179 T HA 0.774 5.124 4.350 -0.001 0.000 0.288 179 T C -0.157 174.467 174.700 -0.126 0.000 1.030 179 T CA -0.499 61.486 62.100 -0.192 0.000 1.020 179 T CB 1.537 70.322 68.868 -0.138 0.000 1.056 179 T HN 0.585 nan 8.240 nan 0.000 0.480 180 L N 0.508 121.679 121.223 -0.087 0.000 2.441 180 L HA 0.685 5.025 4.340 -0.001 0.000 0.240 180 L C -0.379 176.491 176.870 -0.000 0.000 1.145 180 L CA -1.394 53.441 54.840 -0.009 0.000 1.025 180 L CB 1.665 43.770 42.059 0.077 0.000 1.585 180 L HN 0.674 nan 8.230 nan 0.000 0.410 181 T N -2.874 111.711 114.554 0.050 0.000 2.855 181 T HA 0.263 4.613 4.350 -0.001 0.000 0.281 181 T C 0.465 175.222 174.700 0.096 0.000 1.007 181 T CA -0.811 61.316 62.100 0.047 0.000 1.009 181 T CB 2.409 71.303 68.868 0.042 0.000 0.983 181 T HN 0.621 nan 8.240 nan 0.000 0.455 182 K N 1.446 121.894 120.400 0.080 0.000 2.127 182 K HA -0.318 4.002 4.320 -0.001 0.000 0.212 182 K C 0.937 177.636 176.600 0.165 0.000 1.050 182 K CA 2.685 59.055 56.287 0.139 0.000 0.929 182 K CB -0.325 32.226 32.500 0.085 0.000 0.715 182 K HN 0.748 nan 8.250 nan 0.000 0.457 183 D N -0.451 120.005 120.400 0.093 0.000 2.137 183 D HA -0.144 4.495 4.640 -0.001 0.000 0.202 183 D C 1.824 178.156 176.300 0.054 0.000 0.970 183 D CA 1.089 55.120 54.000 0.053 0.000 0.837 183 D CB -0.082 40.732 40.800 0.024 0.000 0.981 183 D HN 0.328 nan 8.370 nan 0.000 0.475 184 E N 0.242 120.500 120.200 0.097 0.000 2.085 184 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 184 E C 1.867 178.620 176.600 0.255 0.000 0.994 184 E CA 1.084 57.563 56.400 0.131 0.000 0.801 184 E CB -0.457 29.329 29.700 0.142 0.000 0.743 184 E HN 0.509 nan 8.360 nan 0.000 0.453 185 Y N 0.924 121.317 120.300 0.156 0.000 2.200 185 Y HA -0.010 4.540 4.550 -0.000 0.000 0.290 185 Y C 1.919 177.943 175.900 0.206 0.000 1.137 185 Y CA 2.074 60.320 58.100 0.243 0.000 1.163 185 Y CB -0.249 38.248 38.460 0.062 0.000 0.988 185 Y HN 0.103 nan 8.280 nan 0.000 0.518 186 E N 0.463 120.596 120.200 -0.111 0.000 2.072 186 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 186 E C 1.603 178.095 176.600 -0.179 0.000 0.985 186 E CA 1.129 57.384 56.400 -0.242 0.000 0.801 186 E CB -0.240 29.398 29.700 -0.105 0.000 0.750 186 E HN 0.529 nan 8.360 nan 0.000 0.452 187 R N 0.870 121.253 120.500 -0.194 0.000 2.858 187 R HA 0.005 4.345 4.340 -0.001 0.000 0.228 187 R C -0.420 175.552 176.300 -0.547 0.000 1.471 187 R CA 0.474 56.390 56.100 -0.307 0.000 1.342 187 R CB -0.281 29.837 30.300 -0.303 0.000 1.152 187 R HN 0.109 nan 8.270 nan 0.000 0.521 188 H N -0.871 118.187 119.070 -0.020 0.000 3.037 188 H HA 0.167 4.722 4.556 -0.001 0.000 0.355 188 H C -0.664 174.679 175.328 0.026 0.000 1.263 188 H CA -0.995 55.044 56.048 -0.014 0.000 1.129 188 H CB 1.719 31.465 29.762 -0.026 0.000 1.861 188 H HN 0.120 nan 8.280 nan 0.000 0.546 189 N N -0.043 118.744 118.700 0.146 0.000 2.742 189 N HA -0.040 4.700 4.740 -0.001 0.000 0.233 189 N C 0.236 175.832 175.510 0.142 0.000 1.033 189 N CA 0.150 53.272 53.050 0.119 0.000 0.993 189 N CB 0.746 39.264 38.487 0.052 0.000 1.544 189 N HN 0.332 nan 8.380 nan 0.000 0.459 190 S N -0.500 115.180 115.700 -0.033 0.000 2.576 190 S HA 0.151 4.621 4.470 -0.001 0.000 0.276 190 S C -1.273 173.108 174.600 -0.365 0.000 1.339 190 S CA -0.034 58.095 58.200 -0.118 0.000 1.039 190 S CB 0.192 63.314 63.200 -0.130 0.000 0.902 190 S HN 0.334 nan 8.310 nan 0.000 0.516 191 Y N 2.065 122.184 120.300 -0.301 0.000 2.542 191 Y HA 0.205 4.755 4.550 -0.001 0.000 0.316 191 Y C 0.673 176.506 175.900 -0.113 0.000 1.107 191 Y CA -0.648 57.298 58.100 -0.255 0.000 1.233 191 Y CB 0.622 38.739 38.460 -0.571 0.000 1.111 191 Y HN 0.822 nan 8.280 nan 0.000 0.613 192 T N -1.337 113.224 114.554 0.011 0.000 2.766 192 T HA 0.353 4.703 4.350 -0.001 0.000 0.295 192 T C -0.159 174.514 174.700 -0.045 0.000 1.024 192 T CA -0.141 61.962 62.100 0.005 0.000 1.018 192 T CB 1.330 70.178 68.868 -0.033 0.000 1.002 192 T HN 0.646 nan 8.240 nan 0.000 0.532 193 c N 3.693 122.186 118.600 -0.178 0.000 2.919 193 c HA 0.492 5.062 4.570 -0.001 0.000 0.337 193 c C -0.487 173.407 174.090 -0.326 0.000 1.039 193 c CA -0.549 55.493 56.329 -0.479 0.000 1.373 193 c CB -0.715 41.367 42.510 -0.713 0.000 1.843 193 c HN 1.013 nan 8.230 nan 0.000 0.493 194 E N 3.165 123.201 120.200 -0.274 0.000 2.249 194 E HA 0.622 4.972 4.350 -0.001 0.000 0.280 194 E C -0.093 176.406 176.600 -0.168 0.000 1.016 194 E CA -0.156 56.142 56.400 -0.171 0.000 0.830 194 E CB 1.782 31.417 29.700 -0.109 0.000 1.081 194 E HN 0.829 nan 8.360 nan 0.000 0.395 195 A N 2.598 125.348 122.820 -0.117 0.000 2.343 195 A HA 0.550 4.870 4.320 -0.001 0.000 0.316 195 A C -0.601 176.949 177.584 -0.057 0.000 1.104 195 A CA -0.621 51.357 52.037 -0.098 0.000 0.768 195 A CB 1.558 20.498 19.000 -0.101 0.000 1.213 195 A HN 0.485 nan 8.150 nan 0.000 0.456 196 T N 3.036 117.566 114.554 -0.041 0.000 2.809 196 T HA 0.587 4.937 4.350 -0.001 0.000 0.284 196 T C -1.035 173.677 174.700 0.021 0.000 0.992 196 T CA -0.153 61.941 62.100 -0.010 0.000 0.957 196 T CB 0.451 69.308 68.868 -0.017 0.000 0.942 196 T HN 0.719 nan 8.240 nan 0.000 0.439 197 H N 2.307 121.327 119.070 -0.084 0.000 2.974 197 H HA 0.304 4.859 4.556 -0.001 0.000 0.366 197 H C 0.818 176.124 175.328 -0.038 0.000 1.155 197 H CA -0.744 55.248 56.048 -0.093 0.000 1.186 197 H CB 1.807 31.464 29.762 -0.174 0.000 1.799 197 H HN 0.610 nan 8.280 nan 0.000 0.541 198 K N 1.701 121.985 120.400 -0.193 0.000 2.248 198 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 198 K C 0.860 177.573 176.600 0.188 0.000 1.044 198 K CA 2.534 58.805 56.287 -0.028 0.000 0.933 198 K CB -0.254 32.148 32.500 -0.163 0.000 0.723 198 K HN 0.640 nan 8.250 nan 0.000 0.475 199 T N -1.871 112.959 114.554 0.460 0.000 3.308 199 T HA 0.066 4.416 4.350 -0.001 0.000 0.255 199 T C 0.427 175.204 174.700 0.129 0.000 1.162 199 T CA 0.222 62.467 62.100 0.241 0.000 1.031 199 T CB 0.002 68.960 68.868 0.150 0.000 0.973 199 T HN 0.159 nan 8.240 nan 0.000 0.544 200 S N -1.012 114.758 115.700 0.116 0.000 2.548 200 S HA 0.420 4.890 4.470 -0.001 0.000 0.278 200 S C 0.610 175.238 174.600 0.045 0.000 1.150 200 S CA -0.094 58.144 58.200 0.063 0.000 0.907 200 S CB 1.550 64.778 63.200 0.045 0.000 1.108 200 S HN 0.205 nan 8.310 nan 0.000 0.459 201 T N 2.398 116.970 114.554 0.030 0.000 2.735 201 T HA 0.150 4.499 4.350 -0.001 0.000 0.256 201 T C 0.818 175.524 174.700 0.011 0.000 1.042 201 T CA 1.607 63.718 62.100 0.019 0.000 1.147 201 T CB -0.541 68.336 68.868 0.015 0.000 0.865 201 T HN 0.843 nan 8.240 nan 0.000 0.421 202 S N 3.489 119.194 115.700 0.009 0.000 2.601 202 S HA 0.551 5.021 4.470 -0.001 0.000 0.271 202 S C -2.478 172.122 174.600 0.001 0.000 1.305 202 S CA -1.380 56.822 58.200 0.003 0.000 1.022 202 S CB 1.087 64.288 63.200 0.002 0.000 0.940 202 S HN 0.452 nan 8.310 nan 0.000 0.525 203 P HA 0.358 nan 4.420 nan 0.000 0.276 203 P C -0.806 176.483 177.300 -0.018 0.000 1.252 203 P CA -0.683 62.408 63.100 -0.015 0.000 0.802 203 P CB 0.534 32.218 31.700 -0.027 0.000 1.035 204 I N 1.586 122.141 120.570 -0.026 0.000 2.269 204 I HA 0.105 4.274 4.170 -0.001 0.000 0.293 204 I C 0.967 177.059 176.117 -0.042 0.000 1.106 204 I CA -0.751 60.533 61.300 -0.026 0.000 1.248 204 I CB 0.763 38.747 38.000 -0.026 0.000 1.444 204 I HN 0.134 nan 8.210 nan 0.000 0.497 205 V N 4.701 124.594 119.914 -0.035 0.000 3.036 205 V HA 0.568 4.687 4.120 -0.001 0.000 0.308 205 V C 0.025 176.101 176.094 -0.030 0.000 1.070 205 V CA -0.430 61.842 62.300 -0.047 0.000 1.056 205 V CB 1.611 33.413 31.823 -0.036 0.000 1.084 205 V HN 0.702 nan 8.190 nan 0.000 0.471 206 K N 2.487 122.868 120.400 -0.032 0.000 2.792 206 K HA 0.230 4.550 4.320 -0.001 0.000 0.264 206 K C -0.468 176.165 176.600 0.055 0.000 1.373 206 K CA 0.185 56.479 56.287 0.012 0.000 0.940 206 K CB 1.318 33.827 32.500 0.014 0.000 1.377 206 K HN 1.121 nan 8.250 nan 0.000 0.527 207 S N 0.716 116.462 115.700 0.077 0.000 2.623 207 S HA 0.823 5.293 4.470 -0.001 0.000 0.278 207 S C -0.054 174.713 174.600 0.278 0.000 1.148 207 S CA -0.462 57.817 58.200 0.133 0.000 1.028 207 S CB 0.804 64.038 63.200 0.056 0.000 1.145 207 S HN 0.403 nan 8.310 nan 0.000 0.523 208 F N -1.934 118.100 119.950 0.139 0.000 2.799 208 F HA 0.650 5.176 4.527 -0.001 0.000 0.316 208 F C -2.155 173.751 175.800 0.178 0.000 1.155 208 F CA -1.078 57.000 58.000 0.130 0.000 0.916 208 F CB 0.775 39.846 39.000 0.118 0.000 1.294 208 F HN 0.527 nan 8.300 nan 0.000 0.447 209 N N 1.896 120.853 118.700 0.429 0.000 2.249 209 N HA 0.404 5.143 4.740 -0.001 0.000 0.296 209 N C 0.249 175.991 175.510 0.387 0.000 1.051 209 N CA -0.752 52.451 53.050 0.255 0.000 0.815 209 N CB 2.866 41.440 38.487 0.144 0.000 1.487 209 N HN 0.749 nan 8.380 nan 0.000 0.475 210 R N 0.873 121.550 120.500 0.295 0.000 2.094 210 R HA -0.068 4.272 4.340 -0.001 0.000 0.239 210 R C 1.096 177.484 176.300 0.147 0.000 1.137 210 R CA 1.455 57.695 56.100 0.233 0.000 0.943 210 R CB -0.291 30.026 30.300 0.029 0.000 0.850 210 R HN 0.613 nan 8.270 nan 0.000 0.433 211 A N 0.000 122.880 122.820 0.101 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 211 A CA 0.000 52.078 52.037 0.069 0.000 0.836 211 A CB 0.000 19.029 19.000 0.048 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486