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 2tpi_1_Z DATA FIRST_RESID 19 DATA SEQUENCE GYTcGANTVP YQVSLNXXSG YHFcGGSLIN SQWVVSAAHc YKSGIQVRLX DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTXSc ASXAGTQcLI SGWGNTKSSG TSYPDVLKcL KAPILSDSSc DATA SEQUENCE KSAYPGQITS NMFcAYLEGK DSCQGDSGGP VVcSGKXXXX LQGIVSWGSX DATA SEQUENCE GCQKNKPGVY TKVcNYVSWI KQTIASN 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 19 G C 0.000 174.973 174.900 0.122 0.000 0.946 19 G CA 0.000 45.117 45.100 0.028 0.000 0.502 20 Y N -2.068 118.212 120.300 -0.032 0.000 2.655 20 Y HA 0.802 5.352 4.550 0.000 0.000 0.336 20 Y C -0.080 175.793 175.900 -0.044 0.000 1.154 20 Y CA -1.357 56.723 58.100 -0.033 0.000 1.055 20 Y CB 1.055 39.499 38.460 -0.026 0.000 1.295 20 Y HN 0.468 nan 8.280 nan 0.000 0.465 21 T N 1.747 116.337 114.554 0.061 0.000 2.743 21 T HA 0.106 4.456 4.350 0.000 0.000 0.290 21 T C 0.819 175.511 174.700 -0.013 0.000 0.908 21 T CA -0.278 61.806 62.100 -0.028 0.000 1.092 21 T CB 0.035 68.921 68.868 0.030 0.000 0.882 21 T HN 0.897 nan 8.240 nan 0.000 0.531 22 c N 2.846 121.339 118.600 -0.179 0.000 2.391 22 c HA 0.202 4.773 4.570 0.000 0.000 0.276 22 c C 1.740 175.835 174.090 0.009 0.000 1.217 22 c CA 0.702 56.955 56.329 -0.128 0.000 1.766 22 c CB -1.645 40.742 42.510 -0.206 0.000 2.046 22 c HN 1.232 nan 8.230 nan 0.000 0.475 23 G N -1.089 107.705 108.800 -0.009 0.000 2.770 23 G HA2 0.416 4.377 3.960 0.000 0.000 0.686 23 G HA3 0.416 4.377 3.960 0.000 0.000 0.686 23 G C -0.448 174.451 174.900 -0.003 0.000 1.180 23 G CA -0.447 44.661 45.100 0.013 0.000 0.767 23 G HN 1.170 nan 8.290 nan 0.000 0.646 24 A N 2.293 125.123 122.820 0.015 0.000 2.553 24 A HA 0.450 4.771 4.320 0.000 0.000 0.258 24 A C 1.451 179.044 177.584 0.014 0.000 1.069 24 A CA 1.154 53.206 52.037 0.024 0.000 0.767 24 A CB -0.269 18.750 19.000 0.032 0.000 0.997 24 A HN 2.058 nan 8.150 nan 0.000 0.512 25 N N 1.609 120.317 118.700 0.013 0.000 2.735 25 N HA -0.146 4.594 4.740 0.000 0.000 0.248 25 N C 0.627 176.123 175.510 -0.023 0.000 1.083 25 N CA 1.498 54.550 53.050 0.003 0.000 0.703 25 N CB -1.416 37.084 38.487 0.021 0.000 1.005 25 N HN 0.743 nan 8.380 nan 0.000 0.550 26 T N -0.823 113.703 114.554 -0.047 0.000 3.037 26 T HA 0.177 4.527 4.350 0.000 0.000 0.251 26 T C 0.799 175.435 174.700 -0.106 0.000 1.079 26 T CA 0.442 62.514 62.100 -0.047 0.000 1.067 26 T CB 0.577 69.430 68.868 -0.025 0.000 0.948 26 T HN 0.088 nan 8.240 nan 0.000 0.496 27 V N 3.961 123.752 119.914 -0.205 0.000 2.225 27 V HA 0.268 4.388 4.120 0.000 0.000 0.264 27 V C -1.859 173.913 176.094 -0.538 0.000 1.067 27 V CA -1.331 60.695 62.300 -0.456 0.000 0.903 27 V CB 1.032 32.566 31.823 -0.482 0.000 1.136 27 V HN 0.148 nan 8.190 nan 0.000 0.456 28 P HA -0.080 nan 4.420 nan 0.000 0.230 28 P C 0.918 178.178 177.300 -0.066 0.000 1.158 28 P CA 0.924 63.956 63.100 -0.113 0.000 0.769 28 P CB -0.033 31.677 31.700 0.018 0.000 0.807 29 Y N -1.737 118.592 120.300 0.048 0.000 2.457 29 Y HA 0.415 4.965 4.550 0.000 0.000 0.263 29 Y C 0.939 176.879 175.900 0.066 0.000 1.164 29 Y CA -1.179 56.954 58.100 0.055 0.000 1.274 29 Y CB -1.143 37.345 38.460 0.047 0.000 1.097 29 Y HN -0.157 nan 8.280 nan 0.000 0.523 30 Q N 1.856 121.568 119.800 -0.146 0.000 2.286 30 Q HA 0.504 4.844 4.340 0.000 0.000 0.257 30 Q C -1.374 174.719 176.000 0.155 0.000 0.941 30 Q CA -0.322 55.476 55.803 -0.010 0.000 0.912 30 Q CB 1.356 29.988 28.738 -0.177 0.000 1.192 30 Q HN 0.241 nan 8.270 nan 0.000 0.410 31 V N 3.304 123.344 119.914 0.210 0.000 2.769 31 V HA 0.568 4.688 4.120 0.000 0.000 0.312 31 V C -0.785 175.468 176.094 0.265 0.000 1.061 31 V CA -0.660 61.761 62.300 0.201 0.000 0.931 31 V CB 2.309 34.198 31.823 0.111 0.000 1.010 31 V HN 0.872 nan 8.190 nan 0.000 0.433 32 S N 4.707 120.481 115.700 0.124 0.000 2.462 32 S HA 0.664 5.135 4.470 0.000 0.000 0.294 32 S C -0.808 173.664 174.600 -0.215 0.000 1.144 32 S CA -0.627 57.569 58.200 -0.007 0.000 1.088 32 S CB 0.555 63.598 63.200 -0.262 0.000 1.009 32 S HN 0.532 nan 8.310 nan 0.000 0.484 33 L N 5.391 126.349 121.223 -0.442 0.000 2.264 33 L HA 0.506 4.846 4.340 0.000 0.000 0.289 33 L C 0.673 177.143 176.870 -0.666 0.000 1.044 33 L CA -0.623 53.854 54.840 -0.605 0.000 0.807 33 L CB 0.825 42.302 42.059 -0.970 0.000 1.192 33 L HN 0.670 nan 8.230 nan 0.000 0.425 38 G N 0.892 109.570 108.800 -0.204 0.000 2.238 38 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 38 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 38 G C -0.270 174.682 174.900 0.087 0.000 0.996 38 G CA 0.535 45.613 45.100 -0.037 0.000 0.632 38 G HN 1.751 nan 8.290 nan 0.000 0.503 39 Y N -2.176 118.103 120.300 -0.036 0.000 2.662 39 Y HA 0.698 5.248 4.550 0.000 0.000 0.334 39 Y C -0.440 175.481 175.900 0.035 0.000 1.185 39 Y CA -1.374 56.712 58.100 -0.023 0.000 1.074 39 Y CB 0.154 38.598 38.460 -0.026 0.000 1.330 39 Y HN 0.414 nan 8.280 nan 0.000 0.458 40 H N 2.685 121.757 119.070 0.003 0.000 3.091 40 H HA 0.233 4.789 4.556 0.000 0.000 0.289 40 H C 0.019 175.400 175.328 0.088 0.000 0.995 40 H CA 0.645 56.643 56.048 -0.084 0.000 1.461 40 H CB 0.357 30.044 29.762 -0.124 0.000 1.510 40 H HN 0.653 nan 8.280 nan 0.000 0.546 41 F N 1.458 121.069 119.950 -0.565 0.000 2.752 41 F HA 0.423 4.950 4.527 0.000 0.000 0.310 41 F C -0.280 175.324 175.800 -0.326 0.000 1.097 41 F CA -0.637 57.192 58.000 -0.285 0.000 1.238 41 F CB 0.093 38.943 39.000 -0.250 0.000 1.061 41 F HN 0.426 nan 8.300 nan 0.000 0.591 42 c N 0.295 118.185 118.600 -1.184 0.000 3.321 42 c HA 0.783 5.353 4.570 0.000 0.000 0.329 42 c C 0.558 174.330 174.090 -0.531 0.000 1.394 42 c CA -0.491 55.433 56.329 -0.675 0.000 1.291 42 c CB 1.205 43.341 42.510 -0.624 0.000 1.606 42 c HN 0.673 nan 8.230 nan 0.000 0.463 43 G N -0.431 108.299 108.800 -0.117 0.000 2.820 43 G HA2 0.867 4.827 3.960 0.000 0.000 0.291 43 G HA3 0.867 4.827 3.960 0.000 0.000 0.291 43 G C -0.431 174.470 174.900 0.001 0.000 1.323 43 G CA 0.080 45.224 45.100 0.074 0.000 1.055 43 G HN 1.500 nan 8.290 nan 0.000 0.520 44 G N -1.829 107.017 108.800 0.076 0.000 2.506 44 G HA2 0.513 4.473 3.960 0.000 0.000 0.292 44 G HA3 0.513 4.473 3.960 0.000 0.000 0.292 44 G C -1.404 173.575 174.900 0.132 0.000 1.425 44 G CA -0.297 44.846 45.100 0.072 0.000 0.788 44 G HN 0.894 nan 8.290 nan 0.000 0.490 45 S N -0.548 115.238 115.700 0.143 0.000 2.502 45 S HA 0.524 4.994 4.470 0.000 0.000 0.304 45 S C -0.660 174.041 174.600 0.169 0.000 1.097 45 S CA -0.508 57.810 58.200 0.197 0.000 1.045 45 S CB 1.699 65.006 63.200 0.179 0.000 1.019 45 S HN 0.726 nan 8.310 nan 0.000 0.481 46 L N 5.054 126.394 121.223 0.195 0.000 2.369 46 L HA 0.372 4.713 4.340 0.000 0.000 0.279 46 L C 0.809 177.762 176.870 0.139 0.000 1.108 46 L CA 0.255 55.191 54.840 0.160 0.000 0.852 46 L CB 0.018 42.173 42.059 0.160 0.000 1.169 46 L HN 0.821 nan 8.230 nan 0.000 0.452 47 I N 1.984 122.634 120.570 0.133 0.000 3.645 47 I HA 0.256 4.427 4.170 0.000 0.000 0.300 47 I C 0.354 176.530 176.117 0.099 0.000 1.260 47 I CA 0.036 61.395 61.300 0.098 0.000 1.365 47 I CB -0.212 37.840 38.000 0.086 0.000 1.077 47 I HN 0.728 nan 8.210 nan 0.000 0.439 48 N N 0.337 119.122 118.700 0.141 0.000 3.378 48 N HA 0.046 4.786 4.740 0.000 0.000 0.294 48 N C 0.439 176.028 175.510 0.131 0.000 1.544 48 N CA 0.116 53.242 53.050 0.126 0.000 0.872 48 N CB 0.790 39.351 38.487 0.124 0.000 1.670 48 N HN -0.034 nan 8.380 nan 0.000 0.551 49 S N -0.597 115.167 115.700 0.107 0.000 2.407 49 S HA -0.253 4.217 4.470 0.000 0.000 0.235 49 S C 1.073 175.708 174.600 0.058 0.000 1.036 49 S CA 1.483 59.728 58.200 0.076 0.000 1.013 49 S CB -0.498 62.739 63.200 0.062 0.000 0.820 49 S HN 0.646 nan 8.310 nan 0.000 0.476 50 Q N -1.515 118.336 119.800 0.085 0.000 2.185 50 Q HA 0.261 4.601 4.340 0.000 0.000 0.234 50 Q C -1.072 174.801 176.000 -0.212 0.000 0.819 50 Q CA -0.243 55.525 55.803 -0.059 0.000 0.961 50 Q CB 0.652 29.329 28.738 -0.103 0.000 1.140 50 Q HN 0.610 nan 8.270 nan 0.000 0.492 51 W N 0.714 122.018 121.300 0.008 0.000 2.702 51 W HA 0.532 5.192 4.660 0.000 0.000 0.331 51 W C -0.617 175.913 176.519 0.019 0.000 1.049 51 W CA -0.577 56.770 57.345 0.004 0.000 1.230 51 W CB 1.396 30.847 29.460 -0.014 0.000 1.408 51 W HN -0.337 nan 8.180 nan 0.000 0.492 52 V N 3.870 123.915 119.914 0.218 0.000 2.555 52 V HA 0.494 4.615 4.120 0.000 0.000 0.302 52 V C -0.702 175.504 176.094 0.186 0.000 1.038 52 V CA -1.190 61.205 62.300 0.159 0.000 0.887 52 V CB 1.796 33.666 31.823 0.077 0.000 0.991 52 V HN 0.318 nan 8.190 nan 0.000 0.434 53 V N 4.375 124.381 119.914 0.154 0.000 2.472 53 V HA 0.817 4.938 4.120 0.000 0.000 0.290 53 V C 0.080 176.231 176.094 0.096 0.000 1.037 53 V CA 0.572 62.956 62.300 0.140 0.000 0.908 53 V CB 1.867 33.773 31.823 0.138 0.000 0.985 53 V HN 1.038 nan 8.190 nan 0.000 0.454 54 S N 4.210 119.952 115.700 0.070 0.000 2.998 54 S HA 0.888 5.358 4.470 0.000 0.000 0.321 54 S C -0.498 174.080 174.600 -0.035 0.000 1.171 54 S CA 0.023 58.229 58.200 0.010 0.000 0.882 54 S CB 1.586 64.770 63.200 -0.027 0.000 1.301 54 S HN 1.354 nan 8.310 nan 0.000 0.629 55 A N 0.416 123.159 122.820 -0.128 0.000 2.303 55 A HA 0.772 5.092 4.320 0.000 0.000 0.317 55 A C 1.071 178.479 177.584 -0.292 0.000 1.149 55 A CA 0.143 52.040 52.037 -0.233 0.000 0.822 55 A CB 0.553 19.283 19.000 -0.451 0.000 1.131 55 A HN 1.275 nan 8.150 nan 0.000 0.493 56 A N 0.771 123.371 122.820 -0.366 0.000 1.972 56 A HA -0.127 4.194 4.320 0.000 0.000 0.219 56 A C 1.636 178.925 177.584 -0.491 0.000 1.169 56 A CA 1.694 53.401 52.037 -0.550 0.000 0.635 56 A CB -0.888 17.406 19.000 -1.177 0.000 0.810 56 A HN 1.045 nan 8.150 nan 0.000 0.446 57 H N -2.573 116.315 119.070 -0.302 0.000 2.547 57 H HA 0.086 4.642 4.556 0.000 0.000 0.266 57 H C 1.144 176.515 175.328 0.072 0.000 0.988 57 H CA 0.908 56.936 56.048 -0.033 0.000 1.147 57 H CB -0.641 29.180 29.762 0.099 0.000 1.365 57 H HN 0.383 nan 8.280 nan 0.000 0.589 58 c N 0.657 119.113 118.600 -0.239 0.000 2.697 58 c HA 0.070 4.641 4.570 0.000 0.000 0.267 58 c C 0.894 175.081 174.090 0.163 0.000 1.278 58 c CA -0.582 55.751 56.329 0.007 0.000 1.708 58 c CB -2.020 40.417 42.510 -0.121 0.000 1.860 58 c HN 0.595 nan 8.230 nan 0.000 0.589 59 Y N 3.660 123.955 120.300 -0.009 0.000 2.745 59 Y HA 0.109 4.660 4.550 0.000 0.000 0.335 59 Y C 0.541 176.438 175.900 -0.005 0.000 1.212 59 Y CA 1.137 59.240 58.100 0.006 0.000 1.535 59 Y CB -0.101 38.347 38.460 -0.020 0.000 1.220 59 Y HN 0.275 nan 8.280 nan 0.000 0.531 60 K N 3.869 123.881 120.400 -0.647 0.000 2.433 60 K HA 0.368 4.689 4.320 0.000 0.000 0.252 60 K C -0.822 175.323 176.600 -0.759 0.000 1.015 60 K CA -1.186 54.685 56.287 -0.693 0.000 0.860 60 K CB 2.028 34.149 32.500 -0.632 0.000 1.359 60 K HN 0.511 nan 8.250 nan 0.000 0.452 61 S N -0.823 114.573 115.700 -0.508 0.000 2.652 61 S HA 0.433 4.904 4.470 0.000 0.000 0.270 61 S C 0.706 175.168 174.600 -0.231 0.000 1.243 61 S CA 0.842 58.859 58.200 -0.304 0.000 0.999 61 S CB 0.421 63.507 63.200 -0.190 0.000 0.973 61 S HN 0.836 nan 8.310 nan 0.000 0.544 62 G N 2.392 111.100 108.800 -0.154 0.000 2.249 62 G HA2 -0.216 3.744 3.960 0.000 0.000 0.273 62 G HA3 -0.216 3.744 3.960 0.000 0.000 0.273 62 G C 0.051 174.877 174.900 -0.123 0.000 1.036 62 G CA 0.353 45.378 45.100 -0.126 0.000 0.824 62 G HN 0.749 nan 8.290 nan 0.000 0.504 63 I N 0.253 120.761 120.570 -0.103 0.000 2.533 63 I HA 0.166 4.336 4.170 0.000 0.000 0.284 63 I C 0.812 176.892 176.117 -0.061 0.000 1.109 63 I CA 0.225 61.500 61.300 -0.042 0.000 1.412 63 I CB 1.129 39.127 38.000 -0.003 0.000 1.396 63 I HN 0.349 nan 8.210 nan 0.000 0.543 64 Q N 6.257 126.012 119.800 -0.076 0.000 2.307 64 Q HA 0.430 4.771 4.340 0.000 0.000 0.262 64 Q C -1.398 174.526 176.000 -0.125 0.000 0.961 64 Q CA -0.707 55.035 55.803 -0.101 0.000 0.882 64 Q CB 1.797 30.451 28.738 -0.139 0.000 1.264 64 Q HN 0.502 nan 8.270 nan 0.000 0.446 65 V N 4.999 124.860 119.914 -0.089 0.000 2.498 65 V HA 0.389 4.509 4.120 0.000 0.000 0.279 65 V C -0.071 175.986 176.094 -0.061 0.000 1.048 65 V CA -0.331 61.919 62.300 -0.082 0.000 0.967 65 V CB 1.211 33.007 31.823 -0.045 0.000 0.988 65 V HN 0.764 nan 8.190 nan 0.000 0.473 66 R N 4.841 125.287 120.500 -0.089 0.000 2.310 66 R HA 0.646 4.986 4.340 0.000 0.000 0.324 66 R C -1.237 175.105 176.300 0.070 0.000 0.955 66 R CA -0.608 55.489 56.100 -0.005 0.000 0.830 66 R CB 1.316 31.497 30.300 -0.199 0.000 1.154 66 R HN 0.485 nan 8.270 nan 0.000 0.458 70 E N 0.385 120.684 120.200 0.166 0.000 2.366 70 E HA 0.375 4.726 4.350 0.000 0.000 0.266 70 E C 0.126 176.905 176.600 0.300 0.000 1.051 70 E CA -0.066 56.446 56.400 0.187 0.000 0.884 70 E CB 2.468 32.205 29.700 0.062 0.000 1.006 70 E HN 0.223 nan 8.360 nan 0.000 0.417 71 D N 0.479 121.034 120.400 0.258 0.000 3.106 71 D HA -0.062 4.578 4.640 0.000 0.000 0.216 71 D C -0.083 176.434 176.300 0.360 0.000 1.540 71 D CA -0.158 54.031 54.000 0.315 0.000 1.389 71 D CB 0.238 41.134 40.800 0.159 0.000 1.080 71 D HN 0.211 nan 8.370 nan 0.000 0.270 72 N N 1.319 120.131 118.700 0.186 0.000 2.402 72 N HA 0.053 4.793 4.740 0.000 0.000 0.259 72 N C 1.120 176.630 175.510 0.001 0.000 1.167 72 N CA 0.001 53.122 53.050 0.118 0.000 0.949 72 N CB 0.270 38.803 38.487 0.076 0.000 1.212 72 N HN 0.437 nan 8.380 nan 0.000 0.493 73 I N 0.048 120.527 120.570 -0.152 0.000 3.176 73 I HA 0.013 4.183 4.170 0.000 0.000 0.275 73 I C 0.490 176.513 176.117 -0.156 0.000 1.298 73 I CA 0.602 61.706 61.300 -0.325 0.000 1.445 73 I CB -0.083 37.479 38.000 -0.730 0.000 1.075 73 I HN 0.164 nan 8.210 nan 0.000 0.482 74 N N 1.085 119.744 118.700 -0.068 0.000 2.282 74 N HA 0.153 4.893 4.740 0.000 0.000 0.185 74 N C 0.348 175.864 175.510 0.009 0.000 1.099 74 N CA 0.604 53.641 53.050 -0.023 0.000 0.878 74 N CB 1.359 39.844 38.487 -0.004 0.000 0.993 74 N HN 0.459 nan 8.380 nan 0.000 0.481 75 V N -2.200 117.727 119.914 0.021 0.000 3.040 75 V HA 0.575 4.695 4.120 0.000 0.000 0.312 75 V C -0.331 175.793 176.094 0.051 0.000 1.115 75 V CA -0.850 61.471 62.300 0.035 0.000 0.998 75 V CB 2.341 34.182 31.823 0.030 0.000 1.042 75 V HN -0.282 nan 8.190 nan 0.000 0.433 76 V N 3.692 123.635 119.914 0.048 0.000 2.353 76 V HA 0.386 4.506 4.120 0.000 0.000 0.264 76 V C 0.893 176.994 176.094 0.012 0.000 1.049 76 V CA 0.152 62.474 62.300 0.037 0.000 0.896 76 V CB 0.345 32.179 31.823 0.017 0.000 1.025 76 V HN 1.079 nan 8.190 nan 0.000 0.475 77 E N 3.546 123.755 120.200 0.015 0.000 2.481 77 E HA 0.261 4.611 4.350 0.000 0.000 0.198 77 E C 1.565 178.163 176.600 -0.003 0.000 1.027 77 E CA 0.539 56.946 56.400 0.013 0.000 0.900 77 E CB 0.693 30.410 29.700 0.030 0.000 0.993 77 E HN 1.014 nan 8.360 nan 0.000 0.482 78 G N 1.945 110.730 108.800 -0.026 0.000 2.144 78 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 78 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 78 G C 0.413 175.291 174.900 -0.036 0.000 0.988 78 G CA 0.315 45.391 45.100 -0.041 0.000 0.659 78 G HN 0.311 nan 8.290 nan 0.000 0.522 79 N N 0.039 118.725 118.700 -0.023 0.000 2.171 79 N HA 0.306 5.046 4.740 0.000 0.000 0.212 79 N C 0.350 175.852 175.510 -0.014 0.000 1.184 79 N CA -0.087 52.956 53.050 -0.010 0.000 0.888 79 N CB 0.502 38.998 38.487 0.015 0.000 1.038 79 N HN 0.495 nan 8.380 nan 0.000 0.517 80 E N 1.210 121.385 120.200 -0.042 0.000 2.415 80 E HA 0.102 4.452 4.350 0.000 0.000 0.262 80 E C -0.347 176.190 176.600 -0.105 0.000 1.038 80 E CA 0.499 56.871 56.400 -0.046 0.000 0.921 80 E CB 0.482 30.116 29.700 -0.110 0.000 0.950 80 E HN 0.170 nan 8.360 nan 0.000 0.438 81 Q N 1.913 121.712 119.800 -0.001 0.000 2.290 81 Q HA 0.341 4.681 4.340 0.000 0.000 0.269 81 Q C -1.031 175.094 176.000 0.207 0.000 1.016 81 Q CA -0.205 55.601 55.803 0.005 0.000 0.754 81 Q CB 1.393 30.147 28.738 0.027 0.000 1.247 81 Q HN 0.489 nan 8.270 nan 0.000 0.451 82 F N 4.123 124.055 119.950 -0.030 0.000 2.371 82 F HA 0.507 5.034 4.527 0.001 0.000 0.363 82 F C 0.175 175.951 175.800 -0.039 0.000 1.122 82 F CA -0.863 57.113 58.000 -0.039 0.000 1.129 82 F CB 0.804 39.779 39.000 -0.042 0.000 1.173 82 F HN 0.284 nan 8.300 nan 0.000 0.489 83 I N 2.538 123.185 120.570 0.129 0.000 2.466 83 I HA 0.206 4.376 4.170 0.000 0.000 0.289 83 I C -0.230 175.887 176.117 -0.000 0.000 1.026 83 I CA -0.564 60.763 61.300 0.045 0.000 1.078 83 I CB 2.043 40.052 38.000 0.015 0.000 1.249 83 I HN 0.424 nan 8.210 nan 0.000 0.429 84 S N 3.655 119.348 115.700 -0.013 0.000 2.593 84 S HA 0.479 4.949 4.470 0.000 0.000 0.269 84 S C 0.295 174.857 174.600 -0.063 0.000 1.334 84 S CA -0.666 57.511 58.200 -0.039 0.000 1.015 84 S CB 1.218 64.398 63.200 -0.033 0.000 0.912 84 S HN 0.705 nan 8.310 nan 0.000 0.541 85 A N 1.393 124.171 122.820 -0.071 0.000 2.328 85 A HA 0.469 4.789 4.320 0.000 0.000 0.284 85 A C 1.268 178.799 177.584 -0.089 0.000 1.160 85 A CA -0.416 51.565 52.037 -0.093 0.000 0.818 85 A CB 0.552 19.506 19.000 -0.076 0.000 1.087 85 A HN 0.782 nan 8.150 nan 0.000 0.504 86 S N 2.229 117.855 115.700 -0.123 0.000 2.345 86 S HA 0.038 4.509 4.470 0.000 0.000 0.219 86 S C 0.844 175.399 174.600 -0.076 0.000 1.031 86 S CA 1.218 59.356 58.200 -0.104 0.000 0.984 86 S CB -0.195 62.920 63.200 -0.142 0.000 0.874 86 S HN 0.700 nan 8.310 nan 0.000 0.451 87 K N 0.324 120.660 120.400 -0.107 0.000 2.464 87 K HA 0.478 4.798 4.320 0.000 0.000 0.253 87 K C -1.794 174.802 176.600 -0.007 0.000 0.933 87 K CA -0.380 55.882 56.287 -0.042 0.000 0.801 87 K CB 2.091 34.558 32.500 -0.056 0.000 1.271 87 K HN 0.090 nan 8.250 nan 0.000 0.430 88 S N 3.495 119.256 115.700 0.102 0.000 2.789 88 S HA 0.475 4.946 4.470 0.000 0.000 0.286 88 S C -0.950 173.768 174.600 0.196 0.000 1.153 88 S CA -0.674 57.634 58.200 0.179 0.000 1.084 88 S CB 0.260 63.623 63.200 0.271 0.000 1.036 88 S HN 0.456 nan 8.310 nan 0.000 0.484 89 I N 5.118 125.808 120.570 0.200 0.000 2.337 89 I HA 0.361 4.531 4.170 0.000 0.000 0.285 89 I C -0.152 176.088 176.117 0.205 0.000 1.041 89 I CA -0.841 60.570 61.300 0.184 0.000 1.199 89 I CB 1.401 39.532 38.000 0.219 0.000 1.370 89 I HN 0.223 nan 8.210 nan 0.000 0.470 90 V N 5.320 125.284 119.914 0.082 0.000 2.649 90 V HA 0.061 4.182 4.120 0.000 0.000 0.292 90 V C 0.742 176.917 176.094 0.135 0.000 1.055 90 V CA -0.452 61.877 62.300 0.049 0.000 1.023 90 V CB 1.025 32.776 31.823 -0.119 0.000 0.992 90 V HN 0.605 nan 8.190 nan 0.000 0.480 91 H N 7.449 126.500 119.070 -0.032 0.000 3.034 91 H HA 0.037 4.593 4.556 0.000 0.000 0.324 91 H C -1.572 173.706 175.328 -0.084 0.000 1.015 91 H CA -1.199 54.695 56.048 -0.256 0.000 1.429 91 H CB 1.589 31.004 29.762 -0.578 0.000 1.429 91 H HN 0.397 nan 8.280 nan 0.000 0.585 92 P HA -0.097 nan 4.420 nan 0.000 0.220 92 P C 0.536 177.878 177.300 0.069 0.000 1.144 92 P CA 1.074 64.138 63.100 -0.060 0.000 0.800 92 P CB 0.386 32.025 31.700 -0.103 0.000 0.772 93 S N -2.351 113.511 115.700 0.270 0.000 2.601 93 S HA 0.115 4.586 4.470 0.000 0.000 0.244 93 S C 0.066 174.770 174.600 0.172 0.000 1.001 93 S CA -0.630 57.703 58.200 0.221 0.000 0.984 93 S CB -0.858 62.467 63.200 0.209 0.000 0.842 93 S HN 0.175 nan 8.310 nan 0.000 0.474 94 Y N 3.452 123.795 120.300 0.071 0.000 2.650 94 Y HA 0.141 4.691 4.550 0.000 0.000 0.331 94 Y C 0.178 176.067 175.900 -0.019 0.000 1.165 94 Y CA -0.069 58.024 58.100 -0.012 0.000 1.473 94 Y CB 0.141 38.598 38.460 -0.005 0.000 1.224 94 Y HN 0.085 nan 8.280 nan 0.000 0.533 95 N N 3.793 122.176 118.700 -0.528 0.000 2.457 95 N HA 0.138 4.878 4.740 0.000 0.000 0.250 95 N C 0.095 175.102 175.510 -0.839 0.000 0.982 95 N CA -0.118 52.608 53.050 -0.540 0.000 0.941 95 N CB 1.364 39.681 38.487 -0.284 0.000 1.120 95 N HN 0.668 nan 8.380 nan 0.000 0.505 96 S N 2.470 117.712 115.700 -0.763 0.000 2.442 96 S HA -0.072 4.398 4.470 0.000 0.000 0.236 96 S C 1.189 175.589 174.600 -0.332 0.000 1.007 96 S CA 0.973 58.833 58.200 -0.568 0.000 0.965 96 S CB -0.200 62.862 63.200 -0.229 0.000 0.773 96 S HN 0.701 nan 8.310 nan 0.000 0.504 97 N N 0.301 118.817 118.700 -0.306 0.000 2.428 97 N HA -0.031 4.709 4.740 0.000 0.000 0.181 97 N C 1.775 177.121 175.510 -0.274 0.000 1.028 97 N CA 1.388 54.297 53.050 -0.234 0.000 0.877 97 N CB 0.030 38.413 38.487 -0.173 0.000 1.064 97 N HN 0.469 nan 8.380 nan 0.000 0.434 98 T N -0.994 113.394 114.554 -0.276 0.000 3.081 98 T HA 0.149 4.499 4.350 0.000 0.000 0.250 98 T C 0.712 175.212 174.700 -0.334 0.000 1.100 98 T CA -0.060 61.872 62.100 -0.281 0.000 1.038 98 T CB 0.193 68.949 68.868 -0.186 0.000 0.962 98 T HN 0.011 nan 8.240 nan 0.000 0.516 99 L N 0.682 121.712 121.223 -0.322 0.000 4.496 99 L HA -0.154 4.186 4.340 0.000 0.000 0.419 99 L C 0.307 177.155 176.870 -0.037 0.000 1.139 99 L CA 0.268 54.993 54.840 -0.192 0.000 0.975 99 L CB -3.295 38.553 42.059 -0.352 0.000 2.099 99 L HN 0.673 nan 8.230 nan 0.000 0.818 100 N N 0.982 119.629 118.700 -0.088 0.000 2.513 100 N HA 0.166 4.906 4.740 0.000 0.000 0.268 100 N C 0.551 176.071 175.510 0.016 0.000 1.180 100 N CA 0.474 53.515 53.050 -0.014 0.000 0.948 100 N CB 0.153 38.612 38.487 -0.046 0.000 1.083 100 N HN 0.415 nan 8.380 nan 0.000 0.455 101 N N 1.227 119.935 118.700 0.013 0.000 2.780 101 N HA -0.185 4.555 4.740 0.000 0.000 0.247 101 N C -1.540 173.919 175.510 -0.085 0.000 1.076 101 N CA 0.249 53.197 53.050 -0.171 0.000 0.688 101 N CB -0.844 37.382 38.487 -0.435 0.000 0.957 101 N HN 0.591 nan 8.380 nan 0.000 0.551 102 D N 1.211 121.626 120.400 0.026 0.000 2.608 102 D HA 0.329 4.970 4.640 0.000 0.000 0.224 102 D C -0.453 175.764 176.300 -0.138 0.000 1.123 102 D CA 0.197 54.227 54.000 0.050 0.000 1.030 102 D CB -0.028 40.903 40.800 0.219 0.000 1.093 102 D HN 0.505 nan 8.370 nan 0.000 0.497 103 I N 1.835 122.261 120.570 -0.241 0.000 2.656 103 I HA 0.407 4.578 4.170 0.000 0.000 0.292 103 I C -1.711 174.380 176.117 -0.044 0.000 1.144 103 I CA -0.877 60.306 61.300 -0.196 0.000 1.038 103 I CB 1.709 39.471 38.000 -0.397 0.000 1.244 103 I HN 0.093 nan 8.210 nan 0.000 0.420 104 M N 7.896 127.534 119.600 0.063 0.000 2.433 104 M HA 0.555 5.036 4.480 0.000 0.000 0.290 104 M C -2.210 174.226 176.300 0.226 0.000 1.173 104 M CA -0.592 54.805 55.300 0.162 0.000 0.905 104 M CB 2.225 34.860 32.600 0.059 0.000 1.692 104 M HN 0.509 nan 8.290 nan 0.000 0.462 105 L N 4.885 126.283 121.223 0.291 0.000 2.325 105 L HA 0.633 4.973 4.340 0.000 0.000 0.278 105 L C -0.999 176.057 176.870 0.310 0.000 1.023 105 L CA -0.695 54.338 54.840 0.321 0.000 0.811 105 L CB 1.971 44.222 42.059 0.320 0.000 1.249 105 L HN 0.667 nan 8.230 nan 0.000 0.431 106 I N 2.809 123.523 120.570 0.240 0.000 2.418 106 I HA 0.314 4.484 4.170 0.000 0.000 0.287 106 I C -0.261 175.674 176.117 -0.304 0.000 1.008 106 I CA -0.583 60.728 61.300 0.018 0.000 1.104 106 I CB 1.830 39.836 38.000 0.010 0.000 1.264 106 I HN 0.515 nan 8.210 nan 0.000 0.438 107 K N 7.172 127.172 120.400 -0.665 0.000 2.227 107 K HA 0.524 4.844 4.320 0.000 0.000 0.280 107 K C -0.795 175.474 176.600 -0.551 0.000 1.041 107 K CA -0.540 55.045 56.287 -1.170 0.000 0.905 107 K CB 0.942 32.625 32.500 -1.361 0.000 1.068 107 K HN 0.568 nan 8.250 nan 0.000 0.470 108 L N 4.965 125.913 121.223 -0.457 0.000 2.417 108 L HA 0.122 4.462 4.340 0.000 0.000 0.268 108 L C 1.464 178.211 176.870 -0.204 0.000 1.158 108 L CA -0.195 54.501 54.840 -0.240 0.000 0.819 108 L CB 0.856 42.819 42.059 -0.159 0.000 1.112 108 L HN 0.765 nan 8.230 nan 0.000 0.458 109 K N 0.777 121.098 120.400 -0.131 0.000 2.074 109 K HA -0.080 4.240 4.320 0.000 0.000 0.209 109 K C 0.221 176.775 176.600 -0.078 0.000 1.048 109 K CA 1.143 57.374 56.287 -0.094 0.000 0.926 109 K CB 0.012 32.476 32.500 -0.061 0.000 0.713 109 K HN 0.540 nan 8.250 nan 0.000 0.444 110 S N -0.629 115.031 115.700 -0.066 0.000 2.542 110 S HA 0.515 4.985 4.470 0.000 0.000 0.293 110 S C -0.924 173.649 174.600 -0.045 0.000 1.089 110 S CA -1.039 57.134 58.200 -0.045 0.000 0.961 110 S CB 2.031 65.215 63.200 -0.027 0.000 1.062 110 S HN 0.318 nan 8.310 nan 0.000 0.483 111 A N 1.740 124.542 122.820 -0.030 0.000 2.498 111 A HA 0.609 4.929 4.320 0.000 0.000 0.239 111 A C 0.623 178.205 177.584 -0.004 0.000 1.068 111 A CA -0.127 51.902 52.037 -0.015 0.000 0.766 111 A CB -0.267 18.735 19.000 0.004 0.000 1.003 111 A HN 1.078 nan 8.150 nan 0.000 0.497 112 A N 2.065 124.889 122.820 0.006 0.000 2.366 112 A HA 0.536 4.856 4.320 0.000 0.000 0.249 112 A C 0.615 178.211 177.584 0.020 0.000 1.084 112 A CA -0.061 51.986 52.037 0.016 0.000 0.794 112 A CB 0.006 19.025 19.000 0.031 0.000 1.034 112 A HN 1.165 nan 8.150 nan 0.000 0.491 113 S N 1.267 116.978 115.700 0.018 0.000 2.399 113 S HA 0.397 4.867 4.470 0.000 0.000 0.301 113 S C -0.477 174.139 174.600 0.026 0.000 1.093 113 S CA -0.476 57.735 58.200 0.018 0.000 1.077 113 S CB 0.092 63.298 63.200 0.010 0.000 0.980 113 S HN 0.450 nan 8.310 nan 0.000 0.494 114 L N 5.356 126.598 121.223 0.032 0.000 2.418 114 L HA 0.288 4.628 4.340 0.000 0.000 0.274 114 L C 0.801 177.691 176.870 0.034 0.000 1.135 114 L CA 0.374 55.237 54.840 0.040 0.000 0.870 114 L CB -0.412 41.674 42.059 0.045 0.000 1.154 114 L HN 0.750 nan 8.230 nan 0.000 0.462 115 N N 0.411 119.132 118.700 0.035 0.000 3.470 115 N HA 0.289 5.030 4.740 0.000 0.000 0.361 115 N C 0.703 176.234 175.510 0.035 0.000 1.536 115 N CA 0.001 53.069 53.050 0.030 0.000 0.642 115 N CB 0.036 38.536 38.487 0.022 0.000 2.002 115 N HN 0.229 nan 8.380 nan 0.000 0.620 116 S N -1.215 114.503 115.700 0.030 0.000 2.496 116 S HA 0.144 4.615 4.470 0.000 0.000 0.224 116 S C 1.172 175.791 174.600 0.032 0.000 0.996 116 S CA 0.181 58.400 58.200 0.032 0.000 0.927 116 S CB -0.203 63.012 63.200 0.025 0.000 0.774 116 S HN 0.531 nan 8.310 nan 0.000 0.524 117 R N 0.229 120.747 120.500 0.031 0.000 2.365 117 R HA 0.397 4.737 4.340 0.000 0.000 0.223 117 R C -0.773 175.550 176.300 0.038 0.000 0.899 117 R CA 0.106 56.224 56.100 0.030 0.000 1.059 117 R CB 0.932 31.250 30.300 0.029 0.000 1.086 117 R HN 0.253 nan 8.270 nan 0.000 0.522 118 V N 1.051 120.992 119.914 0.046 0.000 2.398 118 V HA 0.688 4.809 4.120 0.000 0.000 0.282 118 V C -0.744 175.394 176.094 0.074 0.000 1.014 118 V CA -0.817 61.520 62.300 0.061 0.000 0.838 118 V CB 1.257 33.114 31.823 0.056 0.000 1.018 118 V HN 0.210 nan 8.190 nan 0.000 0.432 119 A N 3.385 126.266 122.820 0.101 0.000 2.515 119 A HA 0.991 5.311 4.320 0.000 0.000 0.296 119 A C -0.111 177.575 177.584 0.170 0.000 1.094 119 A CA -0.218 51.889 52.037 0.118 0.000 0.718 119 A CB 2.180 21.250 19.000 0.116 0.000 1.307 119 A HN 0.944 nan 8.150 nan 0.000 0.408 120 S N -0.100 115.682 115.700 0.138 0.000 2.745 120 S HA 0.790 5.261 4.470 0.000 0.000 0.292 120 S C -0.463 174.182 174.600 0.075 0.000 1.133 120 S CA -0.414 57.867 58.200 0.135 0.000 0.998 120 S CB 1.121 64.378 63.200 0.094 0.000 1.087 120 S HN 1.231 nan 8.310 nan 0.000 0.551 121 I N 1.264 121.825 120.570 -0.016 0.000 2.441 121 I HA 0.481 4.651 4.170 0.000 0.000 0.295 121 I C -0.174 175.876 176.117 -0.111 0.000 0.994 121 I CA -0.227 60.948 61.300 -0.209 0.000 1.144 121 I CB 1.796 39.474 38.000 -0.536 0.000 1.314 121 I HN 0.799 nan 8.210 nan 0.000 0.445 122 S N 6.580 122.216 115.700 -0.107 0.000 2.564 122 S HA 0.375 4.845 4.470 0.000 0.000 0.278 122 S C -0.293 174.275 174.600 -0.054 0.000 1.333 122 S CA -0.422 57.743 58.200 -0.058 0.000 1.048 122 S CB 0.503 63.674 63.200 -0.047 0.000 0.900 122 S HN 0.450 nan 8.310 nan 0.000 0.505 123 L N 4.476 125.685 121.223 -0.023 0.000 2.371 123 L HA 0.413 4.753 4.340 0.000 0.000 0.272 123 L C -2.004 174.864 176.870 -0.004 0.000 1.124 123 L CA -1.820 53.019 54.840 -0.002 0.000 0.816 123 L CB -0.002 42.065 42.059 0.013 0.000 1.129 123 L HN 0.390 nan 8.230 nan 0.000 0.448 124 P HA 0.207 nan 4.420 nan 0.000 0.271 124 P C -0.619 176.680 177.300 -0.001 0.000 1.218 124 P CA -0.443 62.653 63.100 -0.006 0.000 0.780 124 P CB 0.287 31.984 31.700 -0.005 0.000 0.901 128 c N 2.059 120.631 118.600 -0.047 0.000 2.536 128 c HA 0.831 5.401 4.570 0.000 0.000 0.396 128 c C 1.325 175.354 174.090 -0.101 0.000 1.279 128 c CA 0.081 56.366 56.329 -0.074 0.000 2.148 128 c CB -0.134 42.337 42.510 -0.065 0.000 2.584 128 c HN 1.064 nan 8.230 nan 0.000 0.579 129 A N 3.344 126.070 122.820 -0.157 0.000 2.363 129 A HA 0.572 4.893 4.320 0.000 0.000 0.270 129 A C 0.569 178.045 177.584 -0.180 0.000 1.121 129 A CA -0.175 51.759 52.037 -0.173 0.000 0.800 129 A CB 0.264 19.129 19.000 -0.224 0.000 1.052 129 A HN 1.063 nan 8.150 nan 0.000 0.493 133 G N 0.923 109.687 108.800 -0.059 0.000 2.194 133 G HA2 -0.081 3.879 3.960 0.000 0.000 0.236 133 G HA3 -0.081 3.879 3.960 0.000 0.000 0.236 133 G C 0.450 175.317 174.900 -0.055 0.000 0.987 133 G CA 0.468 45.537 45.100 -0.051 0.000 0.635 133 G HN 1.732 nan 8.290 nan 0.000 0.520 134 T N 2.798 117.308 114.554 -0.073 0.000 2.867 134 T HA 0.374 4.724 4.350 0.000 0.000 0.297 134 T C 0.356 175.014 174.700 -0.069 0.000 0.989 134 T CA 0.377 62.433 62.100 -0.074 0.000 1.159 134 T CB 1.127 69.933 68.868 -0.104 0.000 0.928 134 T HN 0.330 nan 8.240 nan 0.000 0.538 135 Q N 1.817 121.591 119.800 -0.043 0.000 2.267 135 Q HA 0.356 4.696 4.340 0.000 0.000 0.255 135 Q C -0.624 175.362 176.000 -0.023 0.000 0.923 135 Q CA -0.247 55.540 55.803 -0.026 0.000 0.925 135 Q CB 1.032 29.773 28.738 0.005 0.000 1.195 135 Q HN 0.734 nan 8.270 nan 0.000 0.417 136 c N 2.300 120.886 118.600 -0.024 0.000 2.779 136 c HA 0.559 5.130 4.570 0.000 0.000 0.314 136 c C -0.537 173.559 174.090 0.011 0.000 1.231 136 c CA -0.902 55.415 56.329 -0.021 0.000 1.652 136 c CB 1.289 43.761 42.510 -0.062 0.000 2.198 136 c HN 0.720 nan 8.230 nan 0.000 0.483 137 L N 2.806 124.045 121.223 0.027 0.000 2.272 137 L HA 0.668 5.009 4.340 0.000 0.000 0.289 137 L C -0.696 176.187 176.870 0.021 0.000 1.032 137 L CA 0.069 54.936 54.840 0.044 0.000 0.810 137 L CB 0.248 42.353 42.059 0.076 0.000 1.205 137 L HN 0.547 nan 8.230 nan 0.000 0.422 138 I N 4.429 124.997 120.570 -0.003 0.000 2.406 138 I HA 0.536 4.706 4.170 0.000 0.000 0.290 138 I C -0.319 175.769 176.117 -0.049 0.000 0.999 138 I CA -0.391 60.904 61.300 -0.009 0.000 1.124 138 I CB 1.753 39.752 38.000 -0.001 0.000 1.289 138 I HN 0.688 nan 8.210 nan 0.000 0.441 139 S N 3.687 119.350 115.700 -0.062 0.000 2.549 139 S HA 1.004 5.474 4.470 0.000 0.000 0.280 139 S C -0.479 174.009 174.600 -0.186 0.000 1.109 139 S CA -0.800 57.292 58.200 -0.181 0.000 0.905 139 S CB 2.557 65.612 63.200 -0.242 0.000 1.081 139 S HN 1.059 nan 8.310 nan 0.000 0.477 140 G N 0.069 108.675 108.800 -0.323 0.000 2.368 140 G HA2 0.421 4.381 3.960 0.000 0.000 0.293 140 G HA3 0.421 4.381 3.960 0.000 0.000 0.293 140 G C -1.288 173.381 174.900 -0.384 0.000 1.467 140 G CA -0.800 44.140 45.100 -0.267 0.000 0.804 140 G HN 0.641 nan 8.290 nan 0.000 0.535 141 W N 1.212 122.454 121.300 -0.096 0.000 3.067 141 W HA 0.382 5.042 4.660 0.000 0.000 0.417 141 W C 0.992 177.478 176.519 -0.055 0.000 1.029 141 W CA -0.063 57.156 57.345 -0.210 0.000 1.992 141 W CB 0.972 30.065 29.460 -0.612 0.000 1.122 141 W HN 0.787 nan 8.180 nan 0.000 0.681 142 G N 1.007 109.925 108.800 0.197 0.000 2.563 142 G HA2 -0.020 3.940 3.960 0.000 0.000 0.283 142 G HA3 -0.020 3.940 3.960 0.000 0.000 0.283 142 G C -0.061 174.875 174.900 0.060 0.000 1.309 142 G CA -0.484 44.780 45.100 0.273 0.000 1.022 142 G HN -0.072 nan 8.290 nan 0.000 0.501 143 N N -0.683 117.952 118.700 -0.109 0.000 2.356 143 N HA -0.013 4.727 4.740 0.000 0.000 0.252 143 N C 1.468 176.858 175.510 -0.201 0.000 1.241 143 N CA 0.795 53.578 53.050 -0.445 0.000 0.861 143 N CB 0.950 39.205 38.487 -0.387 0.000 1.075 143 N HN 0.479 nan 8.380 nan 0.000 0.461 144 T N -0.645 113.785 114.554 -0.207 0.000 3.069 144 T HA 0.231 4.582 4.350 0.000 0.000 0.252 144 T C 0.009 174.660 174.700 -0.081 0.000 1.053 144 T CA 0.010 62.047 62.100 -0.106 0.000 0.964 144 T CB 0.109 68.930 68.868 -0.079 0.000 1.005 144 T HN 0.173 nan 8.240 nan 0.000 0.532 145 K N 1.337 121.677 120.400 -0.100 0.000 2.323 145 K HA 0.559 4.880 4.320 0.000 0.000 0.259 145 K C 0.772 177.348 176.600 -0.040 0.000 0.947 145 K CA -0.504 55.747 56.287 -0.059 0.000 0.819 145 K CB 1.906 34.370 32.500 -0.060 0.000 1.109 145 K HN -0.002 nan 8.250 nan 0.000 0.429 146 S N 0.911 116.600 115.700 -0.018 0.000 2.374 146 S HA -0.081 4.389 4.470 0.000 0.000 0.227 146 S C 0.318 174.919 174.600 0.002 0.000 1.037 146 S CA 1.151 59.350 58.200 -0.002 0.000 1.024 146 S CB 0.096 63.300 63.200 0.006 0.000 0.861 146 S HN 0.575 nan 8.310 nan 0.000 0.456 147 S N -0.145 115.553 115.700 -0.002 0.000 2.736 147 S HA 0.645 5.115 4.470 0.000 0.000 0.285 147 S C -0.060 174.539 174.600 -0.002 0.000 1.163 147 S CA -0.221 57.981 58.200 0.003 0.000 1.025 147 S CB 1.586 64.792 63.200 0.009 0.000 1.030 147 S HN 0.771 nan 8.310 nan 0.000 0.486 148 G N 1.823 110.622 108.800 -0.001 0.000 2.408 148 G HA2 0.186 4.146 3.960 0.000 0.000 0.682 148 G HA3 0.186 4.146 3.960 0.000 0.000 0.682 148 G C -1.128 173.756 174.900 -0.027 0.000 1.303 148 G CA -0.796 44.300 45.100 -0.008 0.000 0.966 148 G HN 0.755 nan 8.290 nan 0.000 0.560 149 T N 0.004 114.540 114.554 -0.030 0.000 2.949 149 T HA 0.699 5.049 4.350 0.000 0.000 0.300 149 T C -0.509 174.144 174.700 -0.079 0.000 0.988 149 T CA 0.101 62.166 62.100 -0.059 0.000 0.993 149 T CB 1.603 70.498 68.868 0.045 0.000 0.984 149 T HN 1.469 nan 8.240 nan 0.000 0.442 150 S N 2.622 118.188 115.700 -0.223 0.000 2.536 150 S HA 0.420 4.890 4.470 0.000 0.000 0.246 150 S C -1.641 172.810 174.600 -0.249 0.000 1.077 150 S CA -0.604 57.512 58.200 -0.141 0.000 1.091 150 S CB 0.229 63.384 63.200 -0.074 0.000 1.148 150 S HN 0.565 nan 8.310 nan 0.000 0.447 151 Y N 4.563 124.888 120.300 0.043 0.000 2.383 151 Y HA 0.416 4.966 4.550 0.000 0.000 0.344 151 Y C -1.690 174.242 175.900 0.054 0.000 0.986 151 Y CA -1.613 56.520 58.100 0.054 0.000 1.175 151 Y CB 0.624 39.121 38.460 0.061 0.000 1.152 151 Y HN 0.461 nan 8.280 nan 0.000 0.511 152 P HA 0.098 nan 4.420 nan 0.000 0.274 152 P C -0.136 177.276 177.300 0.187 0.000 1.231 152 P CA -0.186 62.995 63.100 0.135 0.000 0.790 152 P CB 1.398 33.155 31.700 0.095 0.000 0.951 153 D N -0.180 120.307 120.400 0.146 0.000 2.103 153 D HA -0.048 4.592 4.640 0.000 0.000 0.199 153 D C 0.929 177.374 176.300 0.241 0.000 0.978 153 D CA 1.094 55.178 54.000 0.141 0.000 0.829 153 D CB -0.283 40.571 40.800 0.091 0.000 0.981 153 D HN 0.297 nan 8.370 nan 0.000 0.464 154 V N -1.036 119.005 119.914 0.211 0.000 3.134 154 V HA 0.312 4.433 4.120 0.000 0.000 0.313 154 V C 0.461 176.605 176.094 0.084 0.000 1.069 154 V CA -1.086 61.345 62.300 0.218 0.000 1.048 154 V CB 1.227 33.106 31.823 0.093 0.000 1.119 154 V HN -0.033 nan 8.190 nan 0.000 0.461 155 L N 1.483 122.630 121.223 -0.126 0.000 2.416 155 L HA 0.384 4.725 4.340 0.000 0.000 0.272 155 L C 0.118 176.738 176.870 -0.416 0.000 1.161 155 L CA -0.014 54.443 54.840 -0.637 0.000 0.845 155 L CB 1.002 42.712 42.059 -0.582 0.000 1.119 155 L HN 0.771 nan 8.230 nan 0.000 0.464 156 K N 2.183 122.301 120.400 -0.470 0.000 2.207 156 K HA 0.464 4.784 4.320 0.000 0.000 0.255 156 K C -1.199 175.146 176.600 -0.424 0.000 0.941 156 K CA -0.215 55.852 56.287 -0.367 0.000 0.825 156 K CB 1.691 34.042 32.500 -0.249 0.000 1.119 156 K HN 0.492 nan 8.250 nan 0.000 0.430 157 c N 2.377 120.627 118.600 -0.583 0.000 2.667 157 c HA 0.761 5.332 4.570 0.000 0.000 0.323 157 c C -1.331 172.419 174.090 -0.567 0.000 1.214 157 c CA -0.843 55.107 56.329 -0.632 0.000 1.721 157 c CB 0.932 42.939 42.510 -0.838 0.000 2.275 157 c HN 0.753 nan 8.230 nan 0.000 0.491 158 L N 2.281 123.385 121.223 -0.199 0.000 2.580 158 L HA 0.442 4.782 4.340 0.000 0.000 0.266 158 L C -1.008 175.941 176.870 0.132 0.000 0.955 158 L CA -0.132 54.739 54.840 0.052 0.000 0.886 158 L CB 0.903 42.992 42.059 0.050 0.000 1.263 158 L HN 0.633 nan 8.230 nan 0.000 0.406 159 K N 4.180 124.721 120.400 0.236 0.000 2.285 159 K HA 0.825 5.145 4.320 0.000 0.000 0.286 159 K C -0.686 176.042 176.600 0.213 0.000 1.072 159 K CA -0.028 56.372 56.287 0.188 0.000 0.913 159 K CB 1.323 33.934 32.500 0.185 0.000 1.067 159 K HN 0.666 nan 8.250 nan 0.000 0.479 160 A N 4.684 127.563 122.820 0.098 0.000 2.486 160 A HA 0.633 4.954 4.320 0.000 0.000 0.300 160 A C -2.792 174.721 177.584 -0.118 0.000 1.048 160 A CA -1.736 50.283 52.037 -0.030 0.000 0.696 160 A CB 1.301 20.285 19.000 -0.028 0.000 1.278 160 A HN 0.392 nan 8.150 nan 0.000 0.405 161 P HA 0.450 nan 4.420 nan 0.000 0.281 161 P C -0.507 176.722 177.300 -0.119 0.000 1.249 161 P CA -0.270 62.738 63.100 -0.154 0.000 0.810 161 P CB 0.674 32.269 31.700 -0.176 0.000 1.008 162 I N 2.237 122.753 120.570 -0.090 0.000 2.556 162 I HA 0.049 4.219 4.170 0.000 0.000 0.284 162 I C 0.546 176.648 176.117 -0.025 0.000 1.114 162 I CA -0.248 61.022 61.300 -0.050 0.000 1.418 162 I CB 0.134 38.026 38.000 -0.181 0.000 1.394 162 I HN 0.110 nan 8.210 nan 0.000 0.552 163 L N 5.442 126.691 121.223 0.043 0.000 2.399 163 L HA 0.278 4.618 4.340 0.000 0.000 0.265 163 L C 0.584 177.481 176.870 0.045 0.000 1.089 163 L CA -0.123 54.736 54.840 0.031 0.000 0.802 163 L CB 1.379 43.466 42.059 0.047 0.000 1.180 163 L HN 0.676 nan 8.230 nan 0.000 0.454 164 S N -0.490 115.227 115.700 0.028 0.000 2.576 164 S HA 0.047 4.518 4.470 0.000 0.000 0.276 164 S C 0.866 175.497 174.600 0.053 0.000 1.339 164 S CA -0.345 57.872 58.200 0.029 0.000 1.039 164 S CB 0.646 63.855 63.200 0.016 0.000 0.902 164 S HN 0.645 nan 8.310 nan 0.000 0.516 165 D N 2.549 122.981 120.400 0.053 0.000 2.133 165 D HA -0.151 4.489 4.640 0.000 0.000 0.195 165 D C 1.799 178.136 176.300 0.061 0.000 0.997 165 D CA 2.097 56.138 54.000 0.068 0.000 0.840 165 D CB -0.462 40.370 40.800 0.054 0.000 0.947 165 D HN 0.582 nan 8.370 nan 0.000 0.452 166 S N -0.772 114.954 115.700 0.043 0.000 2.368 166 S HA -0.159 4.311 4.470 0.000 0.000 0.225 166 S C 2.128 176.750 174.600 0.036 0.000 1.030 166 S CA 1.433 59.654 58.200 0.036 0.000 0.999 166 S CB -0.457 62.758 63.200 0.024 0.000 0.844 166 S HN 0.523 nan 8.310 nan 0.000 0.459 167 S N 0.332 116.053 115.700 0.034 0.000 2.428 167 S HA -0.066 4.404 4.470 0.000 0.000 0.230 167 S C 2.020 176.646 174.600 0.043 0.000 1.014 167 S CA 0.765 58.981 58.200 0.028 0.000 0.957 167 S CB -0.954 62.258 63.200 0.019 0.000 0.784 167 S HN 0.582 nan 8.310 nan 0.000 0.499 168 c N 2.071 120.716 118.600 0.074 0.000 2.446 168 c HA 0.154 4.724 4.570 0.000 0.000 0.277 168 c C 2.631 176.813 174.090 0.153 0.000 1.275 168 c CA 0.881 57.284 56.329 0.122 0.000 1.727 168 c CB -1.136 41.453 42.510 0.132 0.000 2.010 168 c HN 0.626 nan 8.230 nan 0.000 0.486 169 K N 0.660 121.131 120.400 0.117 0.000 2.362 169 K HA -0.088 4.233 4.320 0.000 0.000 0.200 169 K C 2.141 178.791 176.600 0.083 0.000 1.046 169 K CA 1.527 57.884 56.287 0.117 0.000 0.952 169 K CB -0.131 32.420 32.500 0.085 0.000 0.753 169 K HN 0.668 nan 8.250 nan 0.000 0.466 170 S N 0.139 115.867 115.700 0.047 0.000 2.470 170 S HA 0.092 4.563 4.470 0.000 0.000 0.222 170 S C 2.126 176.702 174.600 -0.040 0.000 1.024 170 S CA 0.414 58.621 58.200 0.012 0.000 0.931 170 S CB 0.220 63.422 63.200 0.003 0.000 0.791 170 S HN 0.224 nan 8.310 nan 0.000 0.513 171 A N 0.371 123.146 122.820 -0.076 0.000 1.930 171 A HA 0.188 4.508 4.320 0.000 0.000 0.217 171 A C 0.408 177.716 177.584 -0.460 0.000 1.175 171 A CA 0.753 52.620 52.037 -0.283 0.000 0.627 171 A CB -0.522 18.279 19.000 -0.332 0.000 0.815 171 A HN 0.700 nan 8.150 nan 0.000 0.443 172 Y N -0.308 120.018 120.300 0.043 0.000 2.705 172 Y HA 0.330 4.881 4.550 0.000 0.000 0.355 172 Y C -2.677 173.278 175.900 0.093 0.000 1.039 172 Y CA -2.919 55.236 58.100 0.092 0.000 1.233 172 Y CB 0.775 39.332 38.460 0.161 0.000 1.103 172 Y HN 0.091 nan 8.280 nan 0.000 0.624 173 P HA 0.071 nan 4.420 nan 0.000 0.262 173 P C 0.983 178.354 177.300 0.118 0.000 1.199 173 P CA 1.173 64.340 63.100 0.112 0.000 0.763 173 P CB 0.736 32.474 31.700 0.065 0.000 0.790 174 G N 3.342 112.203 108.800 0.101 0.000 2.160 174 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 174 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 174 G C 0.556 175.502 174.900 0.078 0.000 1.008 174 G CA 0.205 45.349 45.100 0.073 0.000 0.724 174 G HN 0.557 nan 8.290 nan 0.000 0.514 175 Q N -1.196 118.684 119.800 0.133 0.000 2.157 175 Q HA 0.354 4.694 4.340 0.000 0.000 0.235 175 Q C 0.565 176.675 176.000 0.183 0.000 0.803 175 Q CA -0.196 55.687 55.803 0.133 0.000 0.967 175 Q CB 1.064 29.939 28.738 0.227 0.000 1.150 175 Q HN 0.484 nan 8.270 nan 0.000 0.482 176 I N 2.367 123.045 120.570 0.179 0.000 2.312 176 I HA 0.202 4.372 4.170 0.000 0.000 0.290 176 I C 0.662 176.848 176.117 0.115 0.000 1.008 176 I CA -0.090 61.313 61.300 0.172 0.000 1.226 176 I CB 0.748 38.848 38.000 0.167 0.000 1.371 176 I HN 0.054 nan 8.210 nan 0.000 0.468 177 T N 1.450 116.069 114.554 0.108 0.000 2.912 177 T HA 0.239 4.589 4.350 0.000 0.000 0.280 177 T C 1.289 176.036 174.700 0.078 0.000 0.989 177 T CA -0.268 61.876 62.100 0.073 0.000 0.995 177 T CB 1.243 70.144 68.868 0.056 0.000 1.077 177 T HN 0.574 nan 8.240 nan 0.000 0.531 178 S N 0.485 116.217 115.700 0.053 0.000 2.500 178 S HA -0.094 4.376 4.470 0.000 0.000 0.239 178 S C 1.118 175.753 174.600 0.059 0.000 0.989 178 S CA 0.416 58.644 58.200 0.047 0.000 0.951 178 S CB -0.639 62.569 63.200 0.013 0.000 0.759 178 S HN 0.723 nan 8.310 nan 0.000 0.523 179 N N 0.722 119.469 118.700 0.079 0.000 2.270 179 N HA 0.357 5.097 4.740 0.000 0.000 0.198 179 N C -0.304 175.323 175.510 0.195 0.000 1.117 179 N CA 0.256 53.385 53.050 0.132 0.000 0.845 179 N CB 0.172 38.757 38.487 0.163 0.000 0.980 179 N HN 0.533 nan 8.380 nan 0.000 0.486 180 M N 0.257 119.959 119.600 0.170 0.000 2.602 180 M HA 0.475 4.955 4.480 0.000 0.000 0.312 180 M C -0.986 175.441 176.300 0.211 0.000 1.181 180 M CA -1.060 54.324 55.300 0.140 0.000 0.910 180 M CB 2.264 34.933 32.600 0.116 0.000 1.723 180 M HN -0.051 nan 8.290 nan 0.000 0.459 181 F N -1.010 118.995 119.950 0.093 0.000 2.613 181 F HA 0.828 5.355 4.527 0.000 0.000 0.314 181 F C -1.432 174.423 175.800 0.092 0.000 1.075 181 F CA -1.242 56.805 58.000 0.078 0.000 0.945 181 F CB 0.829 39.869 39.000 0.067 0.000 1.310 181 F HN 0.465 nan 8.300 nan 0.000 0.467 182 c N 2.114 120.869 118.600 0.258 0.000 2.366 182 c HA 0.926 5.496 4.570 0.000 0.000 0.345 182 c C 0.017 174.296 174.090 0.314 0.000 1.209 182 c CA -0.094 56.340 56.329 0.175 0.000 2.050 182 c CB 0.601 43.184 42.510 0.122 0.000 2.359 182 c HN 1.045 nan 8.230 nan 0.000 0.527 183 A N 2.386 125.375 122.820 0.281 0.000 2.530 183 A HA 0.617 4.937 4.320 0.000 0.000 0.279 183 A C -1.439 176.196 177.584 0.086 0.000 1.109 183 A CA -0.375 51.759 52.037 0.161 0.000 0.763 183 A CB 0.230 19.273 19.000 0.071 0.000 1.257 183 A HN 0.788 nan 8.150 nan 0.000 0.424 184 Y N 3.261 123.593 120.300 0.054 0.000 2.365 184 Y HA 0.229 4.779 4.550 0.000 0.000 0.340 184 Y C 1.304 177.219 175.900 0.025 0.000 1.016 184 Y CA -0.734 57.387 58.100 0.035 0.000 1.196 184 Y CB 0.912 39.391 38.460 0.030 0.000 1.167 184 Y HN 0.550 nan 8.280 nan 0.000 0.509 185 L N 2.059 123.359 121.223 0.128 0.000 2.265 185 L HA -0.168 4.172 4.340 0.000 0.000 0.215 185 L C 2.058 178.970 176.870 0.070 0.000 1.117 185 L CA 1.518 56.399 54.840 0.068 0.000 0.782 185 L CB -0.617 41.465 42.059 0.038 0.000 0.914 185 L HN 0.791 nan 8.230 nan 0.000 0.441 186 E N -0.057 120.205 120.200 0.103 0.000 2.150 186 E HA -0.003 4.348 4.350 0.000 0.000 0.193 186 E C 0.532 177.166 176.600 0.056 0.000 0.985 186 E CA 0.609 57.050 56.400 0.068 0.000 0.814 186 E CB 0.222 29.958 29.700 0.061 0.000 0.752 186 E HN 0.477 nan 8.360 nan 0.000 0.466 187 G N 1.201 110.053 108.800 0.086 0.000 3.380 187 G HA2 -0.171 3.789 3.960 0.000 0.000 0.685 187 G HA3 -0.171 3.789 3.960 0.000 0.000 0.685 187 G C -1.073 173.855 174.900 0.045 0.000 1.136 187 G CA -0.180 44.960 45.100 0.066 0.000 1.011 187 G HN 0.165 nan 8.290 nan 0.000 0.471 188 K N 0.596 121.029 120.400 0.056 0.000 6.490 188 K HA -0.003 4.317 4.320 0.000 0.000 0.811 188 K C -0.661 176.043 176.600 0.175 0.000 2.112 188 K CA 1.193 57.537 56.287 0.094 0.000 1.664 188 K CB -0.376 32.154 32.500 0.051 0.000 2.161 188 K HN 0.974 nan 8.250 nan 0.000 0.289 189 D N 0.061 120.538 120.400 0.127 0.000 2.713 189 D HA 0.346 4.986 4.640 0.000 0.000 0.306 189 D C -1.247 175.116 176.300 0.104 0.000 1.299 189 D CA 0.004 54.082 54.000 0.130 0.000 0.823 189 D CB 1.578 42.435 40.800 0.097 0.000 1.353 189 D HN 0.305 nan 8.370 nan 0.000 0.447 190 S N -0.505 115.265 115.700 0.117 0.000 2.565 190 S HA 0.838 5.308 4.470 0.000 0.000 0.290 190 S C -0.097 174.539 174.600 0.060 0.000 1.150 190 S CA -0.469 57.789 58.200 0.097 0.000 1.058 190 S CB 0.983 64.277 63.200 0.156 0.000 1.032 190 S HN 0.580 nan 8.310 nan 0.000 0.510 191 C N 1.550 120.891 119.300 0.069 0.000 3.235 191 C HA 0.607 5.067 4.460 0.000 0.000 0.351 191 C C -0.509 174.554 174.990 0.122 0.000 1.520 191 C CA -1.129 57.930 59.018 0.068 0.000 1.474 191 C CB 1.466 29.232 27.740 0.043 0.000 2.019 191 C HN 0.926 nan 8.230 nan 0.000 0.446 192 Q N 0.980 120.870 119.800 0.150 0.000 2.274 192 Q HA 0.406 4.747 4.340 0.000 0.000 0.280 192 Q C 0.847 177.061 176.000 0.358 0.000 1.047 192 Q CA 0.957 56.901 55.803 0.236 0.000 0.907 192 Q CB -0.488 28.390 28.738 0.234 0.000 1.171 192 Q HN 1.521 nan 8.270 nan 0.000 0.381 193 G N 2.925 111.940 108.800 0.357 0.000 2.278 193 G HA2 -0.208 3.752 3.960 0.000 0.000 0.210 193 G HA3 -0.208 3.752 3.960 0.000 0.000 0.210 193 G C 0.379 175.543 174.900 0.441 0.000 1.000 193 G CA 0.114 45.493 45.100 0.465 0.000 0.635 193 G HN 0.559 nan 8.290 nan 0.000 0.495 194 D N 1.008 121.580 120.400 0.286 0.000 2.271 194 D HA 0.170 4.810 4.640 0.000 0.000 0.206 194 D C 1.453 177.861 176.300 0.180 0.000 0.967 194 D CA 0.774 54.904 54.000 0.217 0.000 0.867 194 D CB 0.029 40.919 40.800 0.151 0.000 0.960 194 D HN 0.333 nan 8.370 nan 0.000 0.509 195 S N -0.581 115.227 115.700 0.181 0.000 2.571 195 S HA 0.202 4.673 4.470 0.000 0.000 0.298 195 S C 1.564 176.186 174.600 0.037 0.000 1.280 195 S CA 1.022 59.310 58.200 0.146 0.000 1.052 195 S CB 0.713 64.060 63.200 0.245 0.000 0.799 195 S HN 0.509 nan 8.310 nan 0.000 0.501 196 G N 2.219 111.026 108.800 0.011 0.000 2.284 196 G HA2 -0.220 3.740 3.960 0.000 0.000 0.247 196 G HA3 -0.220 3.740 3.960 0.000 0.000 0.247 196 G C 0.484 175.417 174.900 0.055 0.000 1.012 196 G CA 0.149 45.238 45.100 -0.018 0.000 0.618 196 G HN 1.197 nan 8.290 nan 0.000 0.521 197 G N 1.321 110.175 108.800 0.091 0.000 2.614 197 G HA2 0.506 4.466 3.960 0.000 0.000 0.239 197 G HA3 0.506 4.466 3.960 0.000 0.000 0.239 197 G C -1.739 173.245 174.900 0.139 0.000 1.240 197 G CA 0.019 45.189 45.100 0.118 0.000 0.842 197 G HN 0.378 nan 8.290 nan 0.000 0.584 198 P HA 0.264 nan 4.420 nan 0.000 0.274 198 P C -0.530 176.841 177.300 0.119 0.000 1.231 198 P CA -0.396 62.802 63.100 0.163 0.000 0.790 198 P CB 1.359 33.228 31.700 0.281 0.000 0.951 199 V N 3.041 123.009 119.914 0.090 0.000 2.357 199 V HA 0.189 4.310 4.120 0.000 0.000 0.281 199 V C -0.010 176.101 176.094 0.028 0.000 1.015 199 V CA -0.600 61.710 62.300 0.016 0.000 0.827 199 V CB 1.644 33.425 31.823 -0.071 0.000 1.018 199 V HN 0.218 nan 8.190 nan 0.000 0.432 200 V N 3.908 123.838 119.914 0.028 0.000 2.347 200 V HA 0.394 4.514 4.120 0.000 0.000 0.280 200 V C -0.124 175.962 176.094 -0.013 0.000 1.021 200 V CA -0.285 62.012 62.300 -0.005 0.000 0.847 200 V CB 1.498 33.327 31.823 0.009 0.000 0.990 200 V HN 0.944 nan 8.190 nan 0.000 0.444 201 c N 3.153 121.728 118.600 -0.041 0.000 2.316 201 c HA 0.497 5.067 4.570 0.000 0.000 0.324 201 c C 0.933 174.996 174.090 -0.045 0.000 1.226 201 c CA -0.799 55.501 56.329 -0.048 0.000 1.450 201 c CB 0.095 42.553 42.510 -0.085 0.000 2.123 201 c HN 1.005 nan 8.230 nan 0.000 0.454 202 S N 1.861 117.544 115.700 -0.028 0.000 3.628 202 S HA -0.103 4.367 4.470 0.000 0.000 0.373 202 S C 1.266 175.848 174.600 -0.029 0.000 0.968 202 S CA 1.531 59.718 58.200 -0.023 0.000 1.215 202 S CB -1.382 61.801 63.200 -0.028 0.000 0.912 202 S HN 2.250 nan 8.310 nan 0.000 0.495 203 G N -0.929 107.853 108.800 -0.031 0.000 2.184 203 G HA2 -0.336 3.624 3.960 0.000 0.000 0.264 203 G HA3 -0.336 3.624 3.960 0.000 0.000 0.264 203 G C 0.022 174.865 174.900 -0.094 0.000 0.975 203 G CA 1.106 46.176 45.100 -0.050 0.000 0.642 203 G HN 0.680 nan 8.290 nan 0.000 0.536 210 Q N 2.038 121.858 119.800 0.033 0.000 2.396 210 Q HA 0.497 4.837 4.340 0.000 0.000 0.209 210 Q C 0.647 176.800 176.000 0.254 0.000 0.906 210 Q CA 0.839 56.675 55.803 0.055 0.000 0.927 210 Q CB 1.662 30.344 28.738 -0.094 0.000 1.069 210 Q HN 0.749 nan 8.270 nan 0.000 0.523 211 G N 0.025 108.996 108.800 0.285 0.000 2.708 211 G HA2 0.665 4.625 3.960 0.000 0.000 0.289 211 G HA3 0.665 4.625 3.960 0.000 0.000 0.289 211 G C -1.445 173.592 174.900 0.227 0.000 1.416 211 G CA -0.637 44.691 45.100 0.380 0.000 0.829 211 G HN 0.023 nan 8.290 nan 0.000 0.480 212 I N 0.693 121.395 120.570 0.219 0.000 2.466 212 I HA 0.261 4.432 4.170 0.000 0.000 0.289 212 I C 0.008 176.275 176.117 0.251 0.000 1.026 212 I CA -1.048 60.365 61.300 0.188 0.000 1.078 212 I CB 2.306 40.374 38.000 0.113 0.000 1.249 212 I HN 0.174 nan 8.210 nan 0.000 0.429 213 V N 5.046 125.131 119.914 0.284 0.000 2.539 213 V HA -0.034 4.086 4.120 0.000 0.000 0.300 213 V C 0.787 176.930 176.094 0.083 0.000 1.019 213 V CA 0.776 63.188 62.300 0.186 0.000 1.160 213 V CB 0.581 32.527 31.823 0.204 0.000 0.901 213 V HN 0.988 nan 8.190 nan 0.000 0.481 214 S N 4.774 120.435 115.700 -0.065 0.000 3.597 214 S HA 0.373 4.843 4.470 0.000 0.000 0.206 214 S C -0.046 174.655 174.600 0.167 0.000 0.948 214 S CA 0.018 58.323 58.200 0.175 0.000 0.863 214 S CB 0.588 63.877 63.200 0.148 0.000 1.015 214 S HN 0.885 nan 8.310 nan 0.000 0.616 215 W N 0.522 121.668 121.300 -0.256 0.000 3.018 215 W HA 0.704 5.365 4.660 0.000 0.000 0.382 215 W C -0.441 175.905 176.519 -0.288 0.000 1.161 215 W CA -0.483 56.708 57.345 -0.257 0.000 1.144 215 W CB 0.392 29.696 29.460 -0.260 0.000 1.499 215 W HN 0.684 nan 8.180 nan 0.000 0.596 216 G N 0.211 108.987 108.800 -0.040 0.000 2.368 216 G HA2 0.388 4.348 3.960 0.000 0.000 0.293 216 G HA3 0.388 4.348 3.960 0.000 0.000 0.293 216 G C -1.879 173.120 174.900 0.165 0.000 1.467 216 G CA -0.367 44.617 45.100 -0.193 0.000 0.804 216 G HN 0.637 nan 8.290 nan 0.000 0.535 220 C N 0.652 119.984 119.300 0.052 0.000 3.253 220 C HA 0.794 5.254 4.460 0.000 0.000 0.230 220 C C -0.841 174.174 174.990 0.042 0.000 1.124 220 C CA -0.029 59.016 59.018 0.044 0.000 1.143 220 C CB -1.537 26.226 27.740 0.038 0.000 1.794 220 C HN 0.796 nan 8.230 nan 0.000 0.617 221 Q N 1.998 121.823 119.800 0.042 0.000 2.985 221 Q HA 0.105 4.445 4.340 0.000 0.000 0.218 221 Q C -1.519 174.495 176.000 0.024 0.000 1.013 221 Q CA -0.577 55.244 55.803 0.030 0.000 0.946 221 Q CB 0.766 29.522 28.738 0.029 0.000 2.194 221 Q HN 0.598 nan 8.270 nan 0.000 0.539 222 K N 1.813 122.222 120.400 0.015 0.000 2.436 222 K HA 0.134 4.454 4.320 0.000 0.000 0.275 222 K C 0.285 176.875 176.600 -0.016 0.000 0.999 222 K CA -0.049 56.244 56.287 0.009 0.000 0.980 222 K CB 0.187 32.691 32.500 0.006 0.000 0.919 222 K HN 0.620 nan 8.250 nan 0.000 0.484 223 N N 0.907 119.593 118.700 -0.022 0.000 2.815 223 N HA -0.192 4.548 4.740 0.000 0.000 0.247 223 N C -1.140 174.287 175.510 -0.138 0.000 1.030 223 N CA 1.411 54.422 53.050 -0.065 0.000 0.881 223 N CB -0.790 37.652 38.487 -0.074 0.000 1.134 223 N HN 0.540 nan 8.380 nan 0.000 0.582 224 K N 0.451 120.793 120.400 -0.098 0.000 2.624 224 K HA 0.321 4.641 4.320 0.000 0.000 0.200 224 K C -2.492 174.126 176.600 0.030 0.000 1.036 224 K CA -1.271 54.937 56.287 -0.130 0.000 1.029 224 K CB 1.845 34.312 32.500 -0.055 0.000 1.317 224 K HN 0.011 nan 8.250 nan 0.000 0.555 225 P HA 0.006 nan 4.420 nan 0.000 0.273 225 P C 0.374 177.703 177.300 0.049 0.000 1.250 225 P CA -0.304 62.844 63.100 0.080 0.000 0.793 225 P CB 0.564 32.309 31.700 0.076 0.000 1.011 226 G N -0.368 108.425 108.800 -0.011 0.000 2.483 226 G HA2 0.416 4.377 3.960 0.000 0.000 0.248 226 G HA3 0.416 4.377 3.960 0.000 0.000 0.248 226 G C -0.689 173.874 174.900 -0.561 0.000 1.248 226 G CA -0.361 44.566 45.100 -0.289 0.000 0.838 226 G HN 0.335 nan 8.290 nan 0.000 0.566 227 V N 1.805 121.093 119.914 -1.044 0.000 2.417 227 V HA 0.428 4.548 4.120 0.000 0.000 0.291 227 V C -0.991 174.428 176.094 -1.125 0.000 1.024 227 V CA -0.765 60.853 62.300 -1.137 0.000 0.861 227 V CB 0.792 31.581 31.823 -1.722 0.000 0.985 227 V HN 0.614 nan 8.190 nan 0.000 0.436 228 Y N 0.923 120.830 120.300 -0.655 0.000 2.446 228 Y HA 0.494 5.044 4.550 0.000 0.000 0.345 228 Y C 0.872 176.456 175.900 -0.526 0.000 0.984 228 Y CA -0.794 56.910 58.100 -0.661 0.000 1.058 228 Y CB 1.944 39.735 38.460 -1.115 0.000 1.220 228 Y HN 0.547 nan 8.280 nan 0.000 0.455 229 T N 3.028 117.549 114.554 -0.054 0.000 2.834 229 T HA 0.055 4.406 4.350 0.000 0.000 0.298 229 T C 0.188 175.032 174.700 0.240 0.000 0.966 229 T CA -0.501 61.651 62.100 0.088 0.000 1.141 229 T CB 0.117 69.036 68.868 0.084 0.000 0.905 229 T HN 0.393 nan 8.240 nan 0.000 0.535 230 K N 4.064 124.686 120.400 0.369 0.000 2.083 230 K HA 0.147 4.468 4.320 0.000 0.000 0.246 230 K C 1.111 177.967 176.600 0.426 0.000 1.160 230 K CA -0.291 56.296 56.287 0.500 0.000 1.060 230 K CB -0.352 32.388 32.500 0.400 0.000 1.417 230 K HN 0.403 nan 8.250 nan 0.000 0.329 231 V N 2.471 122.624 119.914 0.398 0.000 2.568 231 V HA -0.344 3.776 4.120 0.000 0.000 0.253 231 V C 2.279 178.538 176.094 0.274 0.000 1.072 231 V CA 1.822 64.340 62.300 0.363 0.000 1.084 231 V CB -1.056 30.914 31.823 0.246 0.000 0.676 231 V HN 0.960 nan 8.190 nan 0.000 0.469 232 c N 0.114 118.810 118.600 0.161 0.000 2.422 232 c HA -0.029 4.541 4.570 0.000 0.000 0.286 232 c C 2.111 176.210 174.090 0.016 0.000 1.412 232 c CA 0.550 56.921 56.329 0.070 0.000 1.786 232 c CB -1.639 40.880 42.510 0.015 0.000 1.835 232 c HN 0.561 nan 8.230 nan 0.000 0.533 233 N N -0.440 118.227 118.700 -0.055 0.000 2.412 233 N HA 0.111 4.851 4.740 0.000 0.000 0.184 233 N C 0.593 175.851 175.510 -0.420 0.000 1.101 233 N CA 0.747 53.619 53.050 -0.296 0.000 0.881 233 N CB -0.259 37.914 38.487 -0.523 0.000 0.969 233 N HN 0.743 nan 8.380 nan 0.000 0.459 234 Y N -1.377 118.994 120.300 0.118 0.000 2.500 234 Y HA 0.259 4.809 4.550 0.000 0.000 0.246 234 Y C 1.769 177.815 175.900 0.244 0.000 1.146 234 Y CA -0.243 57.983 58.100 0.209 0.000 1.230 234 Y CB 0.253 38.855 38.460 0.238 0.000 1.214 234 Y HN -0.198 nan 8.280 nan 0.000 0.526 235 V N -0.686 119.371 119.914 0.239 0.000 2.392 235 V HA -0.303 3.817 4.120 0.000 0.000 0.249 235 V C 2.075 178.248 176.094 0.131 0.000 1.059 235 V CA 2.474 64.871 62.300 0.162 0.000 1.051 235 V CB -0.683 31.193 31.823 0.088 0.000 0.658 235 V HN 0.350 nan 8.190 nan 0.000 0.455 236 S N -1.549 114.232 115.700 0.136 0.000 2.368 236 S HA -0.234 4.236 4.470 0.000 0.000 0.224 236 S C 1.498 176.178 174.600 0.133 0.000 1.029 236 S CA 1.625 59.887 58.200 0.103 0.000 0.988 236 S CB -0.481 62.774 63.200 0.092 0.000 0.838 236 S HN 0.779 nan 8.310 nan 0.000 0.462 237 W N 2.402 123.742 121.300 0.067 0.000 2.335 237 W HA -0.090 4.571 4.660 0.000 0.000 0.311 237 W C 1.700 178.228 176.519 0.014 0.000 1.213 237 W CA 1.146 58.533 57.345 0.071 0.000 1.274 237 W CB -0.461 29.122 29.460 0.206 0.000 1.148 237 W HN 0.193 nan 8.180 nan 0.000 0.498 238 I N 0.578 121.180 120.570 0.055 0.000 2.252 238 I HA -0.318 3.852 4.170 0.000 0.000 0.245 238 I C 2.385 178.288 176.117 -0.357 0.000 1.102 238 I CA 1.594 62.752 61.300 -0.237 0.000 1.385 238 I CB -0.598 37.418 38.000 0.027 0.000 1.064 238 I HN -0.054 nan 8.210 nan 0.000 0.414 239 K N 0.214 120.494 120.400 -0.199 0.000 2.026 239 K HA -0.248 4.072 4.320 0.000 0.000 0.208 239 K C 2.186 178.626 176.600 -0.266 0.000 1.048 239 K CA 1.434 57.597 56.287 -0.207 0.000 0.929 239 K CB -0.210 32.227 32.500 -0.104 0.000 0.713 239 K HN 0.108 nan 8.250 nan 0.000 0.439 240 Q N 0.671 120.327 119.800 -0.239 0.000 2.172 240 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 240 Q C 1.684 177.483 176.000 -0.336 0.000 0.964 240 Q CA 1.748 57.416 55.803 -0.225 0.000 0.855 240 Q CB -0.125 28.530 28.738 -0.138 0.000 0.918 240 Q HN 0.190 nan 8.270 nan 0.000 0.444 241 T N 0.295 114.521 114.554 -0.546 0.000 2.857 241 T HA -0.054 4.296 4.350 0.000 0.000 0.266 241 T C 1.416 175.685 174.700 -0.718 0.000 1.048 241 T CA 0.994 62.692 62.100 -0.669 0.000 1.139 241 T CB -0.118 68.093 68.868 -1.095 0.000 0.874 241 T HN 0.145 nan 8.240 nan 0.000 0.455 242 I N 1.847 121.880 120.570 -0.894 0.000 2.286 242 I HA -0.047 4.123 4.170 0.000 0.000 0.248 242 I C 2.632 178.397 176.117 -0.586 0.000 1.115 242 I CA 0.418 60.977 61.300 -1.236 0.000 1.392 242 I CB -0.993 36.357 38.000 -1.083 0.000 1.065 242 I HN 0.176 nan 8.210 nan 0.000 0.418 243 A N -0.424 122.173 122.820 -0.371 0.000 1.969 243 A HA -0.094 4.226 4.320 0.000 0.000 0.218 243 A C 2.044 179.558 177.584 -0.116 0.000 1.169 243 A CA 1.654 53.579 52.037 -0.187 0.000 0.635 243 A CB -0.648 18.261 19.000 -0.153 0.000 0.810 243 A HN 0.483 nan 8.150 nan 0.000 0.445 244 S N -0.907 114.707 115.700 -0.142 0.000 2.562 244 S HA 0.358 4.828 4.470 0.000 0.000 0.246 244 S C -0.002 174.583 174.600 -0.025 0.000 1.056 244 S CA -0.804 57.353 58.200 -0.071 0.000 1.042 244 S CB -0.209 62.943 63.200 -0.080 0.000 0.822 244 S HN 0.422 nan 8.310 nan 0.000 0.465 245 N N 0.000 118.716 118.700 0.027 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.148 53.050 0.163 0.000 0.885 245 N CB 0.000 38.656 38.487 0.282 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667