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 1jps_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASRDIK SYLNWYQQKP GKAPKVLIYY DATA SEQUENCE ATSLAEGVPS RFSGSGSGTD YTLTISSLQP EDFATYYcLQ HGESPWTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 0.000 176.315 176.300 0.025 0.000 2.045 1 D CA 0.000 54.017 54.000 0.029 0.000 0.868 1 D CB 0.000 40.822 40.800 0.037 0.000 0.688 2 I N 0.950 121.533 120.570 0.022 0.000 2.307 2 I HA 0.237 4.410 4.170 0.005 0.000 0.289 2 I C -0.000 176.128 176.117 0.019 0.000 1.021 2 I CA -0.709 60.600 61.300 0.015 0.000 1.224 2 I CB 1.155 39.155 38.000 -0.001 0.000 1.376 2 I HN 0.279 nan 8.210 nan 0.000 0.470 3 Q N 6.559 126.375 119.800 0.027 0.000 2.314 3 Q HA 0.471 4.814 4.340 0.005 0.000 0.258 3 Q C -1.016 175.005 176.000 0.035 0.000 0.954 3 Q CA -0.439 55.386 55.803 0.036 0.000 0.890 3 Q CB 1.377 30.140 28.738 0.040 0.000 1.210 3 Q HN 0.414 nan 8.270 nan 0.000 0.410 4 M N 2.731 122.356 119.600 0.042 0.000 2.167 4 M HA 0.328 4.811 4.480 0.005 0.000 0.333 4 M C -0.973 175.368 176.300 0.068 0.000 1.030 4 M CA -0.372 54.952 55.300 0.040 0.000 0.963 4 M CB 1.504 34.115 32.600 0.017 0.000 1.589 4 M HN 0.711 nan 8.290 nan 0.000 0.431 5 T N 3.171 117.769 114.554 0.074 0.000 2.772 5 T HA 0.408 4.761 4.350 0.005 0.000 0.288 5 T C -0.223 174.541 174.700 0.107 0.000 0.994 5 T CA -0.512 61.639 62.100 0.086 0.000 0.951 5 T CB 1.343 70.254 68.868 0.073 0.000 0.933 5 T HN 0.567 nan 8.240 nan 0.000 0.447 6 Q N 2.293 122.166 119.800 0.121 0.000 2.271 6 Q HA 0.606 4.949 4.340 0.005 0.000 0.258 6 Q C -0.864 175.214 176.000 0.130 0.000 0.936 6 Q CA -0.491 55.406 55.803 0.156 0.000 0.909 6 Q CB 1.071 29.918 28.738 0.181 0.000 1.253 6 Q HN 0.624 nan 8.270 nan 0.000 0.440 7 S N 4.794 120.575 115.700 0.135 0.000 2.538 7 S HA 0.696 5.169 4.470 0.005 0.000 0.288 7 S C -2.668 171.978 174.600 0.078 0.000 1.108 7 S CA -1.481 56.775 58.200 0.093 0.000 0.971 7 S CB 1.543 64.789 63.200 0.077 0.000 1.041 7 S HN 0.582 nan 8.310 nan 0.000 0.483 8 P HA 0.393 nan 4.420 nan 0.000 0.284 8 P C 0.140 177.471 177.300 0.052 0.000 1.292 8 P CA -0.530 62.599 63.100 0.048 0.000 0.800 8 P CB 0.848 32.568 31.700 0.034 0.000 1.188 9 S N -1.155 114.573 115.700 0.048 0.000 2.436 9 S HA 0.037 4.510 4.470 0.005 0.000 0.228 9 S C 1.013 175.635 174.600 0.037 0.000 1.014 9 S CA 0.734 58.961 58.200 0.045 0.000 0.950 9 S CB -0.398 62.830 63.200 0.047 0.000 0.784 9 S HN 0.782 nan 8.310 nan 0.000 0.504 10 S N 0.266 115.991 115.700 0.041 0.000 2.567 10 S HA 0.716 5.189 4.470 0.005 0.000 0.270 10 S C -1.484 173.144 174.600 0.047 0.000 1.152 10 S CA -1.204 57.024 58.200 0.046 0.000 0.835 10 S CB 1.494 64.729 63.200 0.059 0.000 1.115 10 S HN 0.293 nan 8.310 nan 0.000 0.459 11 L N -1.706 119.549 121.223 0.054 0.000 2.568 11 L HA 0.991 5.334 4.340 0.005 0.000 0.257 11 L C -0.705 176.210 176.870 0.075 0.000 1.024 11 L CA -0.679 54.191 54.840 0.049 0.000 0.854 11 L CB 1.545 43.615 42.059 0.019 0.000 1.460 11 L HN 0.751 nan 8.230 nan 0.000 0.409 12 S N 0.223 115.968 115.700 0.074 0.000 2.561 12 S HA 0.966 5.439 4.470 0.005 0.000 0.303 12 S C -0.863 173.777 174.600 0.068 0.000 1.110 12 S CA 0.276 58.536 58.200 0.101 0.000 1.034 12 S CB 1.149 64.422 63.200 0.121 0.000 1.010 12 S HN 1.350 nan 8.310 nan 0.000 0.482 13 A N 3.203 126.061 122.820 0.063 0.000 2.539 13 A HA 0.829 5.152 4.320 0.005 0.000 0.296 13 A C -0.408 177.188 177.584 0.020 0.000 1.073 13 A CA -0.671 51.383 52.037 0.028 0.000 0.700 13 A CB 1.646 20.646 19.000 0.001 0.000 1.296 13 A HN 0.675 nan 8.150 nan 0.000 0.405 14 S N -0.285 115.415 115.700 -0.001 0.000 2.632 14 S HA 0.461 4.934 4.470 0.005 0.000 0.271 14 S C 0.321 174.904 174.600 -0.028 0.000 1.260 14 S CA -0.534 57.654 58.200 -0.019 0.000 1.010 14 S CB 1.280 64.467 63.200 -0.022 0.000 0.965 14 S HN 0.702 nan 8.310 nan 0.000 0.534 15 V N 2.102 121.993 119.914 -0.038 0.000 2.617 15 V HA 0.326 4.449 4.120 0.005 0.000 0.304 15 V C 1.498 177.566 176.094 -0.042 0.000 1.040 15 V CA 1.700 63.977 62.300 -0.039 0.000 1.149 15 V CB -0.026 31.771 31.823 -0.043 0.000 0.914 15 V HN 1.275 nan 8.190 nan 0.000 0.487 16 G N 3.700 112.471 108.800 -0.050 0.000 2.217 16 G HA2 -0.190 3.773 3.960 0.005 0.000 0.246 16 G HA3 -0.190 3.773 3.960 0.005 0.000 0.246 16 G C -0.039 174.826 174.900 -0.058 0.000 0.990 16 G CA 0.098 45.166 45.100 -0.053 0.000 0.627 16 G HN 0.676 nan 8.290 nan 0.000 0.522 17 D N 0.099 120.466 120.400 -0.055 0.000 2.344 17 D HA 0.479 5.122 4.640 0.005 0.000 0.244 17 D C 0.840 177.091 176.300 -0.081 0.000 1.134 17 D CA -0.300 53.666 54.000 -0.057 0.000 0.930 17 D CB 0.730 41.504 40.800 -0.044 0.000 1.175 17 D HN 0.434 nan 8.370 nan 0.000 0.437 18 R N 0.658 121.110 120.500 -0.080 0.000 2.410 18 R HA 0.477 4.820 4.340 0.005 0.000 0.288 18 R C -1.274 174.962 176.300 -0.106 0.000 1.051 18 R CA -0.453 55.586 56.100 -0.102 0.000 1.021 18 R CB 0.579 30.826 30.300 -0.087 0.000 1.032 18 R HN 0.163 nan 8.270 nan 0.000 0.481 19 V N 2.943 122.772 119.914 -0.142 0.000 2.709 19 V HA 0.400 4.523 4.120 0.005 0.000 0.308 19 V C -0.666 175.323 176.094 -0.176 0.000 1.062 19 V CA -0.685 61.526 62.300 -0.147 0.000 0.901 19 V CB 2.429 34.147 31.823 -0.175 0.000 1.003 19 V HN 0.879 nan 8.190 nan 0.000 0.425 20 T N 5.583 120.047 114.554 -0.149 0.000 2.848 20 T HA 0.722 5.075 4.350 0.005 0.000 0.285 20 T C -0.650 173.961 174.700 -0.148 0.000 0.995 20 T CA -0.226 61.780 62.100 -0.156 0.000 0.970 20 T CB 1.254 70.061 68.868 -0.102 0.000 0.976 20 T HN 0.403 nan 8.240 nan 0.000 0.441 21 I N 3.007 123.454 120.570 -0.204 0.000 2.545 21 I HA 0.530 4.703 4.170 0.005 0.000 0.292 21 I C 0.278 176.374 176.117 -0.035 0.000 1.040 21 I CA -0.814 60.405 61.300 -0.135 0.000 1.068 21 I CB 2.436 40.298 38.000 -0.231 0.000 1.251 21 I HN 0.692 nan 8.210 nan 0.000 0.424 22 T N 1.500 116.139 114.554 0.141 0.000 2.924 22 T HA 0.643 4.996 4.350 0.005 0.000 0.291 22 T C -0.940 173.988 174.700 0.379 0.000 1.045 22 T CA -0.804 61.453 62.100 0.263 0.000 1.015 22 T CB 1.977 70.929 68.868 0.141 0.000 1.103 22 T HN 0.700 nan 8.240 nan 0.000 0.496 23 c N 2.217 121.053 118.600 0.395 0.000 2.551 23 c HA 0.743 5.316 4.570 0.005 0.000 0.332 23 c C -0.971 173.255 174.090 0.227 0.000 1.139 23 c CA -0.548 55.939 56.329 0.263 0.000 1.328 23 c CB 0.506 43.093 42.510 0.128 0.000 1.903 23 c HN 1.039 nan 8.230 nan 0.000 0.459 24 R N 4.060 124.652 120.500 0.153 0.000 2.534 24 R HA 0.726 5.069 4.340 0.005 0.000 0.301 24 R C -0.343 176.020 176.300 0.104 0.000 0.961 24 R CA -0.307 55.873 56.100 0.132 0.000 0.871 24 R CB 1.971 32.323 30.300 0.087 0.000 1.170 24 R HN 0.839 nan 8.270 nan 0.000 0.446 25 A N 1.098 123.986 122.820 0.113 0.000 2.295 25 A HA 0.284 4.607 4.320 0.005 0.000 0.318 25 A C 1.130 178.748 177.584 0.056 0.000 1.134 25 A CA -0.531 51.548 52.037 0.070 0.000 0.827 25 A CB 0.950 19.991 19.000 0.069 0.000 1.136 25 A HN 0.860 nan 8.150 nan 0.000 0.493 26 S N 0.522 116.246 115.700 0.040 0.000 2.447 26 S HA -0.005 4.468 4.470 0.005 0.000 0.233 26 S C 0.755 175.373 174.600 0.031 0.000 1.006 26 S CA 0.921 59.142 58.200 0.034 0.000 0.957 26 S CB -0.389 62.829 63.200 0.029 0.000 0.773 26 S HN 0.936 nan 8.310 nan 0.000 0.507 27 R N -0.351 120.168 120.500 0.033 0.000 2.752 27 R HA 0.461 4.804 4.340 0.005 0.000 0.271 27 R C -1.957 174.368 176.300 0.041 0.000 1.026 27 R CA -0.922 55.196 56.100 0.031 0.000 0.901 27 R CB -0.050 30.264 30.300 0.023 0.000 1.243 27 R HN -0.041 nan 8.270 nan 0.000 0.463 28 D N 1.586 122.009 120.400 0.038 0.000 2.581 28 D HA -0.022 4.621 4.640 0.005 0.000 0.238 28 D C 0.846 177.179 176.300 0.055 0.000 1.145 28 D CA 0.097 54.127 54.000 0.050 0.000 0.866 28 D CB 0.586 41.407 40.800 0.034 0.000 1.151 28 D HN 0.561 nan 8.370 nan 0.000 0.500 29 I N -0.506 120.112 120.570 0.079 0.000 4.025 29 I HA 0.196 4.369 4.170 0.005 0.000 0.336 29 I C 0.271 176.420 176.117 0.054 0.000 1.390 29 I CA -0.663 60.658 61.300 0.035 0.000 1.099 29 I CB -0.187 37.779 38.000 -0.055 0.000 1.049 29 I HN 0.266 nan 8.210 nan 0.000 0.394 30 K N 1.566 122.005 120.400 0.064 0.000 3.077 30 K HA -0.215 4.108 4.320 0.005 0.000 0.264 30 K C 0.610 177.086 176.600 -0.206 0.000 1.008 30 K CA 0.632 56.922 56.287 0.005 0.000 0.740 30 K CB -1.851 30.714 32.500 0.108 0.000 1.273 30 K HN 0.595 nan 8.250 nan 0.000 0.477 31 S N -2.578 113.021 115.700 -0.168 0.000 3.146 31 S HA -0.243 4.230 4.470 0.005 0.000 0.285 31 S C -0.045 174.211 174.600 -0.574 0.000 1.293 31 S CA 1.519 59.469 58.200 -0.415 0.000 1.137 31 S CB -0.992 61.739 63.200 -0.783 0.000 1.357 31 S HN 0.451 nan 8.310 nan 0.000 0.678 32 Y N 1.465 121.592 120.300 -0.290 0.000 2.667 32 Y HA 0.544 5.098 4.550 0.005 0.000 0.340 32 Y C 0.390 175.953 175.900 -0.561 0.000 1.303 32 Y CA -0.279 57.536 58.100 -0.475 0.000 1.769 32 Y CB 0.341 38.387 38.460 -0.690 0.000 1.804 32 Y HN 0.306 nan 8.280 nan 0.000 0.451 33 L N 2.958 123.991 121.223 -0.318 0.000 2.441 33 L HA 0.544 4.887 4.340 0.005 0.000 0.270 33 L C -1.605 175.105 176.870 -0.266 0.000 0.973 33 L CA -0.340 54.238 54.840 -0.436 0.000 0.842 33 L CB 1.332 42.789 42.059 -1.002 0.000 1.239 33 L HN 0.338 nan 8.230 nan 0.000 0.406 34 N N 3.733 122.311 118.700 -0.204 0.000 2.404 34 N HA 0.553 5.296 4.740 0.005 0.000 0.297 34 N C -1.567 173.731 175.510 -0.353 0.000 1.163 34 N CA -0.098 52.845 53.050 -0.179 0.000 0.864 34 N CB 1.402 39.804 38.487 -0.142 0.000 1.247 34 N HN 0.472 nan 8.380 nan 0.000 0.510 35 W N 0.696 121.909 121.300 -0.145 0.000 2.587 35 W HA 0.464 5.126 4.660 0.004 0.000 0.324 35 W C -0.795 175.588 176.519 -0.225 0.000 1.040 35 W CA -0.479 56.847 57.345 -0.031 0.000 1.222 35 W CB 0.877 30.361 29.460 0.039 0.000 1.381 35 W HN 0.347 nan 8.180 nan 0.000 0.483 36 Y N 1.362 121.912 120.300 0.416 0.000 2.485 36 Y HA 0.361 4.914 4.550 0.006 0.000 0.345 36 Y C 0.001 176.036 175.900 0.225 0.000 0.998 36 Y CA -1.255 57.005 58.100 0.267 0.000 1.059 36 Y CB 2.206 40.812 38.460 0.243 0.000 1.234 36 Y HN 0.284 nan 8.280 nan 0.000 0.461 37 Q N 2.930 122.834 119.800 0.173 0.000 2.316 37 Q HA 0.372 4.715 4.340 0.005 0.000 0.264 37 Q C -1.505 174.437 176.000 -0.096 0.000 0.987 37 Q CA -0.834 54.868 55.803 -0.169 0.000 0.852 37 Q CB 1.781 30.357 28.738 -0.270 0.000 1.287 37 Q HN 0.792 nan 8.270 nan 0.000 0.448 38 Q N 3.676 123.377 119.800 -0.166 0.000 2.310 38 Q HA 0.367 4.710 4.340 0.005 0.000 0.270 38 Q C -1.453 174.473 176.000 -0.124 0.000 1.025 38 Q CA -0.514 55.252 55.803 -0.062 0.000 0.772 38 Q CB 1.531 30.308 28.738 0.065 0.000 1.253 38 Q HN 0.520 nan 8.270 nan 0.000 0.450 39 K N 3.380 123.736 120.400 -0.074 0.000 2.090 39 K HA 0.460 4.783 4.320 0.005 0.000 0.249 39 K C -2.481 174.127 176.600 0.013 0.000 0.995 39 K CA -1.997 54.267 56.287 -0.038 0.000 0.914 39 K CB 0.803 33.310 32.500 0.012 0.000 1.057 39 K HN 0.422 nan 8.250 nan 0.000 0.462 40 P HA -0.067 nan 4.420 nan 0.000 0.258 40 P C 0.201 177.534 177.300 0.054 0.000 1.187 40 P CA 1.060 64.214 63.100 0.090 0.000 0.767 40 P CB 0.165 31.963 31.700 0.164 0.000 0.770 41 G N 1.649 110.469 108.800 0.034 0.000 2.153 41 G HA2 -0.219 3.744 3.960 0.005 0.000 0.252 41 G HA3 -0.219 3.744 3.960 0.005 0.000 0.252 41 G C 0.094 174.997 174.900 0.005 0.000 0.994 41 G CA -0.049 45.062 45.100 0.018 0.000 0.698 41 G HN 0.474 nan 8.290 nan 0.000 0.521 42 K N -0.380 120.021 120.400 0.001 0.000 2.400 42 K HA 0.849 5.172 4.320 0.005 0.000 0.246 42 K C 0.474 177.060 176.600 -0.024 0.000 0.995 42 K CA -0.143 56.139 56.287 -0.008 0.000 0.840 42 K CB 1.663 34.163 32.500 0.000 0.000 1.293 42 K HN 0.646 nan 8.250 nan 0.000 0.445 43 A N 1.897 124.701 122.820 -0.028 0.000 2.366 43 A HA 0.483 4.806 4.320 0.005 0.000 0.249 43 A C -2.136 175.428 177.584 -0.033 0.000 1.084 43 A CA -0.876 51.132 52.037 -0.048 0.000 0.794 43 A CB -0.600 18.374 19.000 -0.042 0.000 1.034 43 A HN 0.352 nan 8.150 nan 0.000 0.491 44 P HA 0.270 nan 4.420 nan 0.000 0.272 44 P C -0.695 176.663 177.300 0.097 0.000 1.230 44 P CA -0.116 62.992 63.100 0.012 0.000 0.788 44 P CB 0.474 32.128 31.700 -0.077 0.000 0.949 45 K N 1.516 122.027 120.400 0.184 0.000 2.443 45 K HA 0.393 4.716 4.320 0.005 0.000 0.252 45 K C -1.049 175.698 176.600 0.244 0.000 0.933 45 K CA -0.939 55.457 56.287 0.181 0.000 0.792 45 K CB 1.912 34.447 32.500 0.058 0.000 1.185 45 K HN 0.200 nan 8.250 nan 0.000 0.425 46 V N 6.288 126.329 119.914 0.210 0.000 2.673 46 V HA 0.049 4.172 4.120 0.005 0.000 0.303 46 V C 0.541 176.580 176.094 -0.092 0.000 1.046 46 V CA 0.540 62.775 62.300 -0.108 0.000 1.126 46 V CB 0.488 32.254 31.823 -0.095 0.000 0.934 46 V HN 0.891 nan 8.190 nan 0.000 0.487 47 L N 5.961 127.106 121.223 -0.131 0.000 2.588 47 L HA 0.418 4.760 4.340 0.005 0.000 0.194 47 L C -0.136 176.747 176.870 0.021 0.000 1.070 47 L CA 0.035 54.816 54.840 -0.099 0.000 0.852 47 L CB 0.333 42.294 42.059 -0.163 0.000 1.199 47 L HN 0.401 nan 8.230 nan 0.000 0.486 48 I N 0.028 120.644 120.570 0.077 0.000 2.545 48 I HA 0.312 4.485 4.170 0.005 0.000 0.292 48 I C -0.996 175.221 176.117 0.167 0.000 1.040 48 I CA -0.688 60.701 61.300 0.148 0.000 1.068 48 I CB 1.619 39.784 38.000 0.274 0.000 1.251 48 I HN 0.031 nan 8.210 nan 0.000 0.424 49 Y N 3.570 123.906 120.300 0.060 0.000 2.602 49 Y HA 0.538 5.091 4.550 0.004 0.000 0.342 49 Y C 0.046 176.057 175.900 0.186 0.000 1.029 49 Y CA -1.826 56.322 58.100 0.080 0.000 1.080 49 Y CB 0.437 38.934 38.460 0.061 0.000 1.284 49 Y HN 0.505 nan 8.280 nan 0.000 0.485 50 Y N 1.960 122.341 120.300 0.136 0.000 3.225 50 Y HA -0.261 4.291 4.550 0.004 0.000 0.211 50 Y C 1.172 177.011 175.900 -0.101 0.000 1.223 50 Y CA 1.548 59.628 58.100 -0.034 0.000 1.284 50 Y CB -1.355 37.079 38.460 -0.045 0.000 1.367 50 Y HN 1.625 nan 8.280 nan 0.000 0.566 51 A N -1.609 121.146 122.820 -0.108 0.000 2.617 51 A HA -0.408 3.915 4.320 0.005 0.000 0.236 51 A C 1.879 179.497 177.584 0.056 0.000 0.551 51 A CA 3.289 55.313 52.037 -0.023 0.000 1.144 51 A CB -2.179 16.799 19.000 -0.037 0.000 1.384 51 A HN 1.742 nan 8.150 nan 0.000 0.694 52 T N -3.429 111.086 114.554 -0.065 0.000 3.058 52 T HA 0.554 4.907 4.350 0.005 0.000 0.278 52 T C 0.353 174.984 174.700 -0.115 0.000 0.974 52 T CA 1.037 63.105 62.100 -0.053 0.000 0.893 52 T CB 0.181 69.011 68.868 -0.064 0.000 1.138 52 T HN 0.868 nan 8.240 nan 0.000 0.529 53 S N 2.361 117.898 115.700 -0.271 0.000 2.489 53 S HA 0.593 5.066 4.470 0.005 0.000 0.277 53 S C -0.425 173.988 174.600 -0.312 0.000 1.230 53 S CA -0.701 57.234 58.200 -0.441 0.000 1.053 53 S CB 1.047 63.607 63.200 -1.068 0.000 0.955 53 S HN 0.432 nan 8.310 nan 0.000 0.488 54 L N 4.208 125.380 121.223 -0.085 0.000 2.319 54 L HA 0.538 4.880 4.340 0.005 0.000 0.280 54 L C 0.450 177.427 176.870 0.179 0.000 1.099 54 L CA -0.035 54.837 54.840 0.054 0.000 0.828 54 L CB 0.122 42.222 42.059 0.069 0.000 1.150 54 L HN 0.743 nan 8.230 nan 0.000 0.442 55 A N 4.195 127.162 122.820 0.245 0.000 2.425 55 A HA 0.182 4.505 4.320 0.005 0.000 0.242 55 A C 0.235 177.910 177.584 0.152 0.000 1.077 55 A CA -0.372 51.828 52.037 0.271 0.000 0.781 55 A CB -0.100 18.996 19.000 0.161 0.000 1.020 55 A HN 0.803 nan 8.150 nan 0.000 0.494 56 E N 0.301 120.573 120.200 0.120 0.000 2.502 56 E HA 0.285 4.638 4.350 0.005 0.000 0.261 56 E C 1.302 177.940 176.600 0.063 0.000 0.974 56 E CA 1.140 57.589 56.400 0.081 0.000 0.936 56 E CB -0.058 29.676 29.700 0.056 0.000 0.926 56 E HN 1.534 nan 8.360 nan 0.000 0.459 57 G N 2.679 111.516 108.800 0.062 0.000 2.212 57 G HA2 -0.285 3.678 3.960 0.005 0.000 0.266 57 G HA3 -0.285 3.678 3.960 0.005 0.000 0.266 57 G C 0.193 175.133 174.900 0.068 0.000 0.978 57 G CA 0.203 45.337 45.100 0.057 0.000 0.632 57 G HN 0.537 nan 8.290 nan 0.000 0.537 58 V N 2.425 122.384 119.914 0.075 0.000 2.530 58 V HA 0.394 4.517 4.120 0.005 0.000 0.282 58 V C -1.168 175.022 176.094 0.161 0.000 1.048 58 V CA -1.202 61.151 62.300 0.088 0.000 0.997 58 V CB 1.160 33.011 31.823 0.046 0.000 0.987 58 V HN 0.141 nan 8.190 nan 0.000 0.477 59 P HA 0.060 nan 4.420 nan 0.000 0.265 59 P C 0.735 178.170 177.300 0.226 0.000 1.187 59 P CA 0.302 63.541 63.100 0.231 0.000 0.766 59 P CB 0.467 32.337 31.700 0.285 0.000 0.820 60 S N 2.047 117.810 115.700 0.105 0.000 2.469 60 S HA -0.153 4.320 4.470 0.005 0.000 0.238 60 S C 1.565 176.168 174.600 0.005 0.000 0.998 60 S CA 0.811 59.048 58.200 0.062 0.000 0.957 60 S CB -0.505 62.711 63.200 0.026 0.000 0.764 60 S HN 0.564 nan 8.310 nan 0.000 0.514 61 R N 0.218 120.671 120.500 -0.078 0.000 2.285 61 R HA 0.029 4.372 4.340 0.005 0.000 0.213 61 R C -0.397 175.691 176.300 -0.353 0.000 1.068 61 R CA 0.645 56.596 56.100 -0.247 0.000 1.004 61 R CB -0.470 29.611 30.300 -0.364 0.000 0.873 61 R HN 0.240 nan 8.270 nan 0.000 0.467 62 F N 1.830 121.754 119.950 -0.044 0.000 2.408 62 F HA 0.344 4.873 4.527 0.004 0.000 0.344 62 F C 0.419 176.174 175.800 -0.075 0.000 1.112 62 F CA -0.407 57.550 58.000 -0.071 0.000 1.096 62 F CB 1.746 40.728 39.000 -0.030 0.000 1.129 62 F HN 0.073 nan 8.300 nan 0.000 0.486 63 S N 1.097 116.828 115.700 0.051 0.000 2.556 63 S HA 0.904 5.377 4.470 0.005 0.000 0.271 63 S C -0.764 173.803 174.600 -0.055 0.000 1.135 63 S CA -0.879 57.321 58.200 0.001 0.000 0.858 63 S CB 1.673 64.855 63.200 -0.030 0.000 1.114 63 S HN 0.930 nan 8.310 nan 0.000 0.468 64 G N 0.436 109.229 108.800 -0.011 0.000 2.482 64 G HA2 0.737 4.700 3.960 0.005 0.000 0.317 64 G HA3 0.737 4.700 3.960 0.005 0.000 0.317 64 G C -0.687 174.243 174.900 0.051 0.000 1.241 64 G CA -0.563 44.556 45.100 0.032 0.000 0.967 64 G HN 1.497 nan 8.290 nan 0.000 0.482 65 S N -0.724 115.029 115.700 0.088 0.000 2.651 65 S HA 0.972 5.445 4.470 0.005 0.000 0.279 65 S C -0.062 174.576 174.600 0.063 0.000 1.148 65 S CA -0.202 58.022 58.200 0.040 0.000 0.837 65 S CB 1.821 65.011 63.200 -0.016 0.000 1.138 65 S HN 2.557 nan 8.310 nan 0.000 0.478 66 G N -0.074 108.685 108.800 -0.068 0.000 2.392 66 G HA2 0.469 4.432 3.960 0.005 0.000 0.677 66 G HA3 0.469 4.432 3.960 0.005 0.000 0.677 66 G C -0.639 174.020 174.900 -0.403 0.000 1.334 66 G CA 0.033 44.950 45.100 -0.305 0.000 0.961 66 G HN 2.335 nan 8.290 nan 0.000 0.616 67 S N -1.306 113.974 115.700 -0.701 0.000 2.615 67 S HA 0.954 5.427 4.470 0.005 0.000 0.268 67 S C 1.142 175.489 174.600 -0.421 0.000 1.146 67 S CA 0.688 58.650 58.200 -0.397 0.000 0.818 67 S CB 1.136 64.218 63.200 -0.197 0.000 1.111 67 S HN 3.109 nan 8.310 nan 0.000 0.465 68 G N 1.495 110.226 108.800 -0.116 0.000 2.574 68 G HA2 -0.352 3.611 3.960 0.005 0.000 0.301 68 G HA3 -0.352 3.611 3.960 0.005 0.000 0.301 68 G C 0.969 175.894 174.900 0.042 0.000 1.166 68 G CA 1.813 46.884 45.100 -0.048 0.000 0.971 68 G HN 2.288 nan 8.290 nan 0.000 0.542 69 T N -2.144 112.393 114.554 -0.027 0.000 2.990 69 T HA 0.427 4.780 4.350 0.005 0.000 0.250 69 T C 0.219 174.950 174.700 0.052 0.000 1.041 69 T CA 1.223 63.374 62.100 0.084 0.000 1.010 69 T CB 0.474 69.366 68.868 0.041 0.000 1.003 69 T HN 0.423 nan 8.240 nan 0.000 0.499 70 D N 1.113 121.360 120.400 -0.255 0.000 2.303 70 D HA 0.564 5.207 4.640 0.005 0.000 0.236 70 D C -1.330 174.620 176.300 -0.582 0.000 1.068 70 D CA -0.290 53.568 54.000 -0.237 0.000 0.830 70 D CB 0.940 41.649 40.800 -0.151 0.000 1.109 70 D HN 0.346 nan 8.370 nan 0.000 0.496 71 Y N 0.194 120.549 120.300 0.093 0.000 2.512 71 Y HA 0.608 5.160 4.550 0.004 0.000 0.348 71 Y C 0.202 176.282 175.900 0.301 0.000 0.990 71 Y CA -0.821 57.387 58.100 0.181 0.000 1.033 71 Y CB 2.491 41.061 38.460 0.184 0.000 1.259 71 Y HN 0.067 nan 8.280 nan 0.000 0.461 72 T N 3.297 118.079 114.554 0.380 0.000 2.916 72 T HA 0.472 4.825 4.350 0.005 0.000 0.298 72 T C -1.769 172.858 174.700 -0.122 0.000 1.031 72 T CA -0.583 61.608 62.100 0.150 0.000 0.993 72 T CB 1.552 70.427 68.868 0.013 0.000 1.045 72 T HN 0.429 nan 8.240 nan 0.000 0.454 73 L N 2.909 123.748 121.223 -0.640 0.000 2.307 73 L HA 0.768 5.111 4.340 0.005 0.000 0.284 73 L C -0.488 176.083 176.870 -0.498 0.000 1.023 73 L CA 0.243 54.518 54.840 -0.942 0.000 0.810 73 L CB 1.518 42.507 42.059 -1.782 0.000 1.231 73 L HN 0.637 nan 8.230 nan 0.000 0.423 74 T N 6.174 120.534 114.554 -0.324 0.000 2.863 74 T HA 0.617 4.970 4.350 0.005 0.000 0.285 74 T C -0.366 174.190 174.700 -0.240 0.000 1.009 74 T CA -0.205 61.749 62.100 -0.243 0.000 0.989 74 T CB 1.188 69.955 68.868 -0.169 0.000 1.004 74 T HN 0.446 nan 8.240 nan 0.000 0.455 75 I N 2.795 123.197 120.570 -0.280 0.000 2.382 75 I HA 0.187 4.360 4.170 0.005 0.000 0.285 75 I C 1.527 177.474 176.117 -0.285 0.000 1.007 75 I CA -0.585 60.483 61.300 -0.388 0.000 1.142 75 I CB 1.825 39.565 38.000 -0.435 0.000 1.289 75 I HN 0.785 nan 8.210 nan 0.000 0.453 76 S N 2.959 118.503 115.700 -0.260 0.000 2.382 76 S HA -0.083 4.390 4.470 0.005 0.000 0.228 76 S C 0.945 175.450 174.600 -0.158 0.000 1.027 76 S CA 0.555 58.648 58.200 -0.178 0.000 0.991 76 S CB 0.052 63.165 63.200 -0.145 0.000 0.823 76 S HN 0.572 nan 8.310 nan 0.000 0.469 77 S N 0.580 116.168 115.700 -0.186 0.000 2.571 77 S HA 0.471 4.944 4.470 0.005 0.000 0.238 77 S C -0.906 173.600 174.600 -0.158 0.000 1.153 77 S CA -0.831 57.284 58.200 -0.142 0.000 1.141 77 S CB 0.451 63.585 63.200 -0.111 0.000 1.133 77 S HN 0.429 nan 8.310 nan 0.000 0.464 78 L N 4.846 125.988 121.223 -0.135 0.000 2.540 78 L HA 0.331 4.674 4.340 0.005 0.000 0.276 78 L C -0.044 176.788 176.870 -0.063 0.000 1.212 78 L CA 1.252 56.027 54.840 -0.108 0.000 0.893 78 L CB 0.434 42.452 42.059 -0.070 0.000 1.138 78 L HN 0.599 nan 8.230 nan 0.000 0.491 79 Q N 5.936 125.714 119.800 -0.036 0.000 2.297 79 Q HA 0.400 4.743 4.340 0.005 0.000 0.268 79 Q C -1.834 174.191 176.000 0.043 0.000 1.045 79 Q CA -2.072 53.730 55.803 -0.001 0.000 0.861 79 Q CB 1.125 29.868 28.738 0.008 0.000 1.344 79 Q HN 0.362 nan 8.270 nan 0.000 0.452 80 P HA -0.210 nan 4.420 nan 0.000 0.216 80 P C 0.870 178.230 177.300 0.099 0.000 1.153 80 P CA 1.485 64.609 63.100 0.040 0.000 0.858 80 P CB 0.302 32.001 31.700 -0.003 0.000 0.789 81 E N -0.650 119.610 120.200 0.101 0.000 2.515 81 E HA -0.152 4.201 4.350 0.005 0.000 0.201 81 E C 0.374 177.095 176.600 0.203 0.000 1.071 81 E CA 0.939 57.420 56.400 0.136 0.000 0.880 81 E CB -0.853 28.912 29.700 0.109 0.000 0.828 81 E HN 0.288 nan 8.360 nan 0.000 0.540 82 D N 0.724 121.261 120.400 0.229 0.000 2.340 82 D HA 0.005 4.648 4.640 0.005 0.000 0.220 82 D C 0.075 176.568 176.300 0.322 0.000 1.039 82 D CA -0.093 54.102 54.000 0.326 0.000 0.866 82 D CB -0.501 40.477 40.800 0.297 0.000 0.913 82 D HN 0.182 nan 8.370 nan 0.000 0.523 83 F N 1.968 122.001 119.950 0.138 0.000 2.590 83 F HA 0.281 4.811 4.527 0.005 0.000 0.389 83 F C 0.206 176.057 175.800 0.084 0.000 1.049 83 F CA -0.261 57.806 58.000 0.111 0.000 1.199 83 F CB 0.231 39.255 39.000 0.038 0.000 1.058 83 F HN -0.010 nan 8.300 nan 0.000 0.556 84 A N 3.689 126.091 122.820 -0.696 0.000 2.415 84 A HA 0.541 4.864 4.320 0.005 0.000 0.294 84 A C -1.036 176.225 177.584 -0.538 0.000 1.019 84 A CA -0.789 50.857 52.037 -0.652 0.000 0.603 84 A CB 0.540 19.199 19.000 -0.567 0.000 1.382 84 A HN 0.574 nan 8.150 nan 0.000 0.483 85 T N 1.113 115.378 114.554 -0.482 0.000 2.797 85 T HA 0.641 4.994 4.350 0.005 0.000 0.279 85 T C -1.400 173.017 174.700 -0.471 0.000 0.991 85 T CA 0.248 62.139 62.100 -0.349 0.000 0.979 85 T CB 0.296 69.005 68.868 -0.265 0.000 0.943 85 T HN 0.361 nan 8.240 nan 0.000 0.444 86 Y N 1.860 122.025 120.300 -0.225 0.000 2.360 86 Y HA 0.581 5.133 4.550 0.004 0.000 0.337 86 Y C -0.504 175.328 175.900 -0.113 0.000 1.039 86 Y CA -0.982 57.102 58.100 -0.028 0.000 1.109 86 Y CB 1.175 39.675 38.460 0.067 0.000 1.201 86 Y HN 0.576 nan 8.280 nan 0.000 0.458 87 Y N 1.248 121.821 120.300 0.455 0.000 2.442 87 Y HA 0.520 5.073 4.550 0.005 0.000 0.344 87 Y C -0.105 176.017 175.900 0.369 0.000 0.976 87 Y CA -1.452 56.885 58.100 0.395 0.000 1.040 87 Y CB 1.423 40.069 38.460 0.310 0.000 1.228 87 Y HN 0.758 nan 8.280 nan 0.000 0.451 88 c N 2.310 121.030 118.600 0.199 0.000 2.351 88 c HA 0.893 5.466 4.570 0.005 0.000 0.359 88 c C -0.641 173.415 174.090 -0.056 0.000 1.193 88 c CA -0.998 55.093 56.329 -0.396 0.000 2.270 88 c CB 0.716 42.614 42.510 -1.020 0.000 2.369 88 c HN 0.807 nan 8.230 nan 0.000 0.553 89 L N 2.130 123.232 121.223 -0.202 0.000 2.438 89 L HA 0.439 4.782 4.340 0.005 0.000 0.270 89 L C -0.589 176.110 176.870 -0.286 0.000 0.972 89 L CA -0.082 54.589 54.840 -0.281 0.000 0.831 89 L CB 1.627 43.516 42.059 -0.282 0.000 1.273 89 L HN 0.920 nan 8.230 nan 0.000 0.405 90 Q N 3.629 123.240 119.800 -0.316 0.000 2.296 90 Q HA 0.267 4.610 4.340 0.005 0.000 0.257 90 Q C -0.772 174.953 176.000 -0.458 0.000 0.942 90 Q CA 0.101 55.712 55.803 -0.319 0.000 0.939 90 Q CB 0.765 29.363 28.738 -0.233 0.000 1.198 90 Q HN 0.969 nan 8.270 nan 0.000 0.429 91 H N 1.261 119.882 119.070 -0.749 0.000 3.007 91 H HA 0.404 4.963 4.556 0.004 0.000 0.251 91 H C 0.859 175.582 175.328 -1.008 0.000 1.188 91 H CA 0.121 55.234 56.048 -1.558 0.000 1.017 91 H CB 0.290 28.780 29.762 -2.121 0.000 1.805 91 H HN 0.660 nan 8.280 nan 0.000 0.659 92 G N 0.562 108.924 108.800 -0.730 0.000 2.572 92 G HA2 0.018 3.981 3.960 0.005 0.000 0.216 92 G HA3 0.018 3.981 3.960 0.005 0.000 0.216 92 G C 0.249 174.928 174.900 -0.369 0.000 1.133 92 G CA 0.529 45.213 45.100 -0.693 0.000 0.791 92 G HN 0.683 nan 8.290 nan 0.000 0.538 93 E N -0.628 119.452 120.200 -0.200 0.000 2.390 93 E HA 0.456 4.809 4.350 0.005 0.000 0.280 93 E C -1.020 175.680 176.600 0.166 0.000 0.992 93 E CA -0.894 55.506 56.400 -0.001 0.000 0.790 93 E CB 0.926 30.617 29.700 -0.016 0.000 1.248 93 E HN 0.046 nan 8.360 nan 0.000 0.447 94 S N 1.584 117.414 115.700 0.216 0.000 2.584 94 S HA 0.515 4.988 4.470 0.005 0.000 0.273 94 S C -1.718 172.953 174.600 0.118 0.000 1.311 94 S CA -0.975 57.364 58.200 0.232 0.000 1.034 94 S CB 0.397 63.656 63.200 0.099 0.000 0.939 94 S HN 0.540 nan 8.310 nan 0.000 0.513 95 P HA 0.234 nan 4.420 nan 0.000 0.278 95 P C -0.996 176.460 177.300 0.260 0.000 1.238 95 P CA -0.522 62.662 63.100 0.140 0.000 0.794 95 P CB 0.325 32.069 31.700 0.073 0.000 0.955 96 W N 1.672 122.930 121.300 -0.071 0.000 2.181 96 W HA 0.295 4.958 4.660 0.005 0.000 0.335 96 W C 0.622 177.052 176.519 -0.149 0.000 1.310 96 W CA 0.264 57.535 57.345 -0.123 0.000 1.226 96 W CB -0.078 29.288 29.460 -0.157 0.000 1.155 96 W HN 0.290 nan 8.180 nan 0.000 0.565 97 T N 0.702 115.238 114.554 -0.030 0.000 2.879 97 T HA 0.597 4.950 4.350 0.005 0.000 0.290 97 T C -0.899 173.720 174.700 -0.134 0.000 0.993 97 T CA -0.863 61.218 62.100 -0.033 0.000 0.975 97 T CB 0.812 69.686 68.868 0.011 0.000 0.981 97 T HN 0.022 nan 8.240 nan 0.000 0.439 98 F N 1.597 121.577 119.950 0.050 0.000 2.379 98 F HA 0.637 5.167 4.527 0.005 0.000 0.332 98 F C 1.471 177.320 175.800 0.081 0.000 1.096 98 F CA -0.046 57.985 58.000 0.052 0.000 1.105 98 F CB 1.020 40.030 39.000 0.018 0.000 1.189 98 F HN 0.946 nan 8.300 nan 0.000 0.515 99 G N 0.909 109.900 108.800 0.318 0.000 2.651 99 G HA2 0.164 4.127 3.960 0.005 0.000 0.260 99 G HA3 0.164 4.127 3.960 0.005 0.000 0.260 99 G C 0.190 175.290 174.900 0.335 0.000 1.216 99 G CA -0.465 44.780 45.100 0.241 0.000 0.913 99 G HN 0.759 nan 8.290 nan 0.000 0.535 100 Q N -0.394 119.548 119.800 0.237 0.000 2.472 100 Q HA 0.281 4.624 4.340 0.005 0.000 0.208 100 Q C 1.199 177.321 176.000 0.204 0.000 0.958 100 Q CA 0.587 56.526 55.803 0.228 0.000 0.932 100 Q CB 0.178 29.002 28.738 0.143 0.000 1.007 100 Q HN 1.032 nan 8.270 nan 0.000 0.508 101 G N 0.164 109.020 108.800 0.094 0.000 2.675 101 G HA2 -0.152 3.811 3.960 0.005 0.000 0.686 101 G HA3 -0.152 3.811 3.960 0.005 0.000 0.686 101 G C -0.670 174.148 174.900 -0.137 0.000 1.215 101 G CA -0.729 44.168 45.100 -0.337 0.000 0.777 101 G HN 0.010 nan 8.290 nan 0.000 0.638 102 T N 1.586 116.059 114.554 -0.136 0.000 2.890 102 T HA 0.496 4.849 4.350 0.005 0.000 0.295 102 T C 0.117 174.818 174.700 0.001 0.000 0.993 102 T CA -0.608 61.490 62.100 -0.005 0.000 0.979 102 T CB 1.568 70.475 68.868 0.066 0.000 0.967 102 T HN 0.702 nan 8.240 nan 0.000 0.441 103 K N 3.171 123.565 120.400 -0.011 0.000 2.276 103 K HA 0.503 4.826 4.320 0.005 0.000 0.285 103 K C -0.713 175.906 176.600 0.032 0.000 1.062 103 K CA -0.458 55.816 56.287 -0.023 0.000 0.918 103 K CB 0.543 33.039 32.500 -0.007 0.000 1.055 103 K HN 0.320 nan 8.250 nan 0.000 0.477 104 V N 5.280 125.216 119.914 0.036 0.000 2.350 104 V HA 0.182 4.305 4.120 0.005 0.000 0.276 104 V C -0.340 175.837 176.094 0.139 0.000 1.028 104 V CA -0.567 61.786 62.300 0.090 0.000 0.860 104 V CB 1.177 33.093 31.823 0.154 0.000 0.990 104 V HN 0.815 nan 8.190 nan 0.000 0.453 105 E N 4.929 125.260 120.200 0.219 0.000 2.204 105 E HA 0.524 4.877 4.350 0.005 0.000 0.276 105 E C -1.041 175.719 176.600 0.267 0.000 0.974 105 E CA -0.852 55.761 56.400 0.356 0.000 0.815 105 E CB 2.203 32.086 29.700 0.306 0.000 1.119 105 E HN 0.387 nan 8.360 nan 0.000 0.393 106 I N 2.521 123.246 120.570 0.259 0.000 2.336 106 I HA 0.222 4.395 4.170 0.005 0.000 0.292 106 I C 0.196 176.350 176.117 0.061 0.000 0.991 106 I CA -0.576 60.794 61.300 0.117 0.000 1.227 106 I CB 0.854 38.884 38.000 0.050 0.000 1.366 106 I HN 0.338 nan 8.210 nan 0.000 0.466 107 K N 6.949 127.367 120.400 0.030 0.000 2.205 107 K HA 0.584 4.907 4.320 0.005 0.000 0.279 107 K C -0.046 176.425 176.600 -0.215 0.000 1.027 107 K CA -0.458 55.829 56.287 0.000 0.000 0.932 107 K CB 1.513 34.049 32.500 0.060 0.000 1.032 107 K HN 0.670 nan 8.250 nan 0.000 0.466 108 R N -0.826 119.374 120.500 -0.499 0.000 2.844 108 R HA 0.340 4.683 4.340 0.005 0.000 0.264 108 R C -0.809 175.296 176.300 -0.325 0.000 1.077 108 R CA -1.042 54.788 56.100 -0.450 0.000 0.953 108 R CB 0.239 30.204 30.300 -0.559 0.000 1.272 108 R HN 0.567 nan 8.270 nan 0.000 0.447 109 T N -0.970 113.489 114.554 -0.158 0.000 2.813 109 T HA 0.304 4.657 4.350 0.005 0.000 0.297 109 T C 0.615 175.393 174.700 0.131 0.000 1.036 109 T CA -0.776 61.326 62.100 0.003 0.000 1.044 109 T CB 0.870 69.744 68.868 0.010 0.000 0.993 109 T HN 0.312 nan 8.240 nan 0.000 0.535 110 V N 1.505 121.546 119.914 0.212 0.000 2.740 110 V HA 0.473 4.596 4.120 0.005 0.000 0.303 110 V C 0.702 176.949 176.094 0.254 0.000 1.054 110 V CA 0.032 62.517 62.300 0.308 0.000 1.106 110 V CB 0.120 32.074 31.823 0.218 0.000 0.957 110 V HN 1.253 nan 8.190 nan 0.000 0.486 111 A N 4.291 127.307 122.820 0.328 0.000 2.375 111 A HA 0.823 5.146 4.320 0.005 0.000 0.295 111 A C -0.079 177.627 177.584 0.203 0.000 1.066 111 A CA -0.199 51.971 52.037 0.221 0.000 0.722 111 A CB 1.251 20.367 19.000 0.192 0.000 1.206 111 A HN 1.303 nan 8.150 nan 0.000 0.435 112 A N 4.159 127.053 122.820 0.123 0.000 2.407 112 A HA 0.723 5.046 4.320 0.005 0.000 0.248 112 A C -2.206 175.357 177.584 -0.035 0.000 1.082 112 A CA -1.179 50.873 52.037 0.025 0.000 0.785 112 A CB -0.257 18.770 19.000 0.044 0.000 1.020 112 A HN 0.605 nan 8.150 nan 0.000 0.489 113 P HA 0.265 nan 4.420 nan 0.000 0.276 113 P C -0.643 176.632 177.300 -0.042 0.000 1.244 113 P CA -0.280 62.788 63.100 -0.052 0.000 0.801 113 P CB 1.145 32.682 31.700 -0.273 0.000 1.006 114 S N 0.484 116.202 115.700 0.031 0.000 2.442 114 S HA 0.384 4.857 4.470 0.005 0.000 0.297 114 S C 0.009 174.530 174.600 -0.132 0.000 1.131 114 S CA -0.589 57.572 58.200 -0.066 0.000 1.092 114 S CB 0.677 63.917 63.200 0.067 0.000 0.998 114 S HN 0.176 nan 8.310 nan 0.000 0.478 115 V N 4.339 124.031 119.914 -0.371 0.000 2.472 115 V HA 0.634 4.757 4.120 0.005 0.000 0.290 115 V C -0.868 174.844 176.094 -0.636 0.000 1.037 115 V CA -0.537 61.572 62.300 -0.319 0.000 0.908 115 V CB 0.733 32.411 31.823 -0.241 0.000 0.985 115 V HN 0.763 nan 8.190 nan 0.000 0.454 116 F N 3.649 123.534 119.950 -0.109 0.000 2.588 116 F HA 0.683 5.213 4.527 0.005 0.000 0.310 116 F C -0.317 175.289 175.800 -0.324 0.000 1.082 116 F CA -0.633 57.220 58.000 -0.244 0.000 0.929 116 F CB 1.995 40.810 39.000 -0.308 0.000 1.254 116 F HN 0.320 nan 8.300 nan 0.000 0.455 117 I N 2.388 122.819 120.570 -0.231 0.000 2.545 117 I HA 0.596 4.769 4.170 0.005 0.000 0.292 117 I C -1.784 174.145 176.117 -0.312 0.000 1.040 117 I CA -0.661 60.580 61.300 -0.099 0.000 1.068 117 I CB 1.430 39.531 38.000 0.168 0.000 1.251 117 I HN 0.459 nan 8.210 nan 0.000 0.424 118 F N 7.093 127.171 119.950 0.212 0.000 2.507 118 F HA 0.600 5.130 4.527 0.005 0.000 0.325 118 F C -2.351 173.400 175.800 -0.080 0.000 1.116 118 F CA -2.230 55.789 58.000 0.032 0.000 0.930 118 F CB 1.358 40.375 39.000 0.028 0.000 1.146 118 F HN 0.239 nan 8.300 nan 0.000 0.447 119 P HA 0.236 nan 4.420 nan 0.000 0.276 119 P C -2.534 174.644 177.300 -0.204 0.000 1.252 119 P CA -1.301 61.476 63.100 -0.537 0.000 0.802 119 P CB 0.131 31.284 31.700 -0.913 0.000 1.035 120 P HA 0.043 nan 4.420 nan 0.000 0.272 120 P C -0.340 176.852 177.300 -0.180 0.000 1.223 120 P CA -0.014 62.933 63.100 -0.256 0.000 0.784 120 P CB 0.372 31.782 31.700 -0.483 0.000 0.923 121 S N 0.575 116.195 115.700 -0.134 0.000 2.603 121 S HA 0.117 4.590 4.470 0.005 0.000 0.268 121 S C 0.860 175.415 174.600 -0.075 0.000 1.317 121 S CA -0.444 57.702 58.200 -0.090 0.000 1.012 121 S CB 0.439 63.593 63.200 -0.077 0.000 0.926 121 S HN 0.351 nan 8.310 nan 0.000 0.539 122 D N 0.852 121.226 120.400 -0.043 0.000 2.144 122 D HA -0.102 4.541 4.640 0.005 0.000 0.199 122 D C 1.730 178.013 176.300 -0.028 0.000 0.984 122 D CA 1.367 55.354 54.000 -0.022 0.000 0.834 122 D CB -0.294 40.503 40.800 -0.006 0.000 0.955 122 D HN 0.777 nan 8.370 nan 0.000 0.465 123 E N 1.348 121.528 120.200 -0.034 0.000 2.058 123 E HA -0.222 4.131 4.350 0.005 0.000 0.194 123 E C 1.987 178.563 176.600 -0.041 0.000 0.997 123 E CA 1.351 57.731 56.400 -0.033 0.000 0.801 123 E CB -0.297 29.382 29.700 -0.035 0.000 0.746 123 E HN 0.321 nan 8.360 nan 0.000 0.450 124 Q N -0.297 119.467 119.800 -0.059 0.000 2.124 124 Q HA -0.118 4.225 4.340 0.005 0.000 0.202 124 Q C 2.301 178.261 176.000 -0.067 0.000 0.977 124 Q CA 1.324 57.086 55.803 -0.069 0.000 0.850 124 Q CB -0.153 28.528 28.738 -0.095 0.000 0.901 124 Q HN 0.383 nan 8.270 nan 0.000 0.429 125 L N 0.525 121.707 121.223 -0.069 0.000 2.127 125 L HA -0.213 4.130 4.340 0.005 0.000 0.211 125 L C 2.393 179.254 176.870 -0.015 0.000 1.089 125 L CA 1.279 56.092 54.840 -0.046 0.000 0.757 125 L CB -0.337 41.710 42.059 -0.021 0.000 0.899 125 L HN 0.209 nan 8.230 nan 0.000 0.434 126 K N -0.356 120.035 120.400 -0.015 0.000 2.152 126 K HA -0.091 4.232 4.320 0.005 0.000 0.206 126 K C 1.214 177.809 176.600 -0.008 0.000 1.048 126 K CA 0.814 57.097 56.287 -0.006 0.000 0.933 126 K CB -0.080 32.414 32.500 -0.009 0.000 0.721 126 K HN 0.289 nan 8.250 nan 0.000 0.447 127 S N -0.747 114.943 115.700 -0.018 0.000 2.625 127 S HA 0.184 4.657 4.470 0.005 0.000 0.262 127 S C 1.179 175.771 174.600 -0.013 0.000 1.223 127 S CA -0.369 57.820 58.200 -0.017 0.000 0.993 127 S CB 0.961 64.145 63.200 -0.026 0.000 1.051 127 S HN 0.382 nan 8.310 nan 0.000 0.562 128 G N 0.022 108.815 108.800 -0.011 0.000 3.448 128 G HA2 0.392 4.355 3.960 0.005 0.000 0.261 128 G HA3 0.392 4.355 3.960 0.005 0.000 0.261 128 G C -0.217 174.677 174.900 -0.010 0.000 1.173 128 G CA -0.141 44.957 45.100 -0.003 0.000 0.835 128 G HN 0.496 nan 8.290 nan 0.000 0.534 129 T N 0.067 114.601 114.554 -0.033 0.000 2.906 129 T HA 0.684 5.037 4.350 0.005 0.000 0.295 129 T C -0.724 173.907 174.700 -0.115 0.000 1.061 129 T CA -0.270 61.797 62.100 -0.056 0.000 1.000 129 T CB 2.149 70.984 68.868 -0.054 0.000 1.103 129 T HN 0.263 nan 8.240 nan 0.000 0.486 130 A N 1.636 124.359 122.820 -0.163 0.000 2.335 130 A HA 0.736 5.059 4.320 0.005 0.000 0.304 130 A C -0.354 177.065 177.584 -0.275 0.000 1.118 130 A CA -0.669 51.174 52.037 -0.324 0.000 0.757 130 A CB 1.058 19.708 19.000 -0.583 0.000 1.188 130 A HN 0.636 nan 8.150 nan 0.000 0.460 131 S N 1.178 116.729 115.700 -0.249 0.000 2.456 131 S HA 0.557 5.030 4.470 0.005 0.000 0.316 131 S C -0.304 174.193 174.600 -0.172 0.000 1.089 131 S CA -0.459 57.631 58.200 -0.183 0.000 1.101 131 S CB 1.264 64.394 63.200 -0.116 0.000 0.995 131 S HN 0.604 nan 8.310 nan 0.000 0.468 132 V N 3.980 123.787 119.914 -0.179 0.000 2.435 132 V HA 0.560 4.683 4.120 0.005 0.000 0.290 132 V C -0.237 175.933 176.094 0.126 0.000 1.030 132 V CA -0.669 61.613 62.300 -0.029 0.000 0.881 132 V CB 1.613 33.391 31.823 -0.074 0.000 0.983 132 V HN 0.631 nan 8.190 nan 0.000 0.445 133 V N 3.497 123.650 119.914 0.399 0.000 2.555 133 V HA 0.483 4.606 4.120 0.005 0.000 0.302 133 V C -0.367 176.142 176.094 0.691 0.000 1.038 133 V CA -0.492 62.125 62.300 0.529 0.000 0.887 133 V CB 1.917 33.955 31.823 0.358 0.000 0.991 133 V HN 1.032 nan 8.190 nan 0.000 0.434 134 c N 6.609 125.570 118.600 0.602 0.000 2.369 134 c HA 0.811 5.384 4.570 0.005 0.000 0.322 134 c C -0.725 173.530 174.090 0.275 0.000 1.258 134 c CA -0.609 55.899 56.329 0.299 0.000 1.487 134 c CB 0.576 43.011 42.510 -0.125 0.000 2.165 134 c HN 0.857 nan 8.230 nan 0.000 0.483 135 L N 6.662 128.058 121.223 0.288 0.000 2.313 135 L HA 0.787 5.130 4.340 0.005 0.000 0.283 135 L C -1.328 175.697 176.870 0.258 0.000 1.013 135 L CA -0.138 54.891 54.840 0.315 0.000 0.816 135 L CB 1.356 43.676 42.059 0.436 0.000 1.236 135 L HN 0.589 nan 8.230 nan 0.000 0.419 136 L N 5.786 127.145 121.223 0.227 0.000 2.294 136 L HA 0.499 4.842 4.340 0.005 0.000 0.283 136 L C -0.075 177.025 176.870 0.384 0.000 1.015 136 L CA 0.099 55.049 54.840 0.184 0.000 0.831 136 L CB 0.970 43.023 42.059 -0.011 0.000 1.217 136 L HN 0.667 nan 8.230 nan 0.000 0.420 137 N N 2.974 121.886 118.700 0.353 0.000 2.399 137 N HA 0.224 4.967 4.740 0.005 0.000 0.295 137 N C -0.674 175.000 175.510 0.274 0.000 1.048 137 N CA -0.542 52.697 53.050 0.314 0.000 0.886 137 N CB 0.869 39.545 38.487 0.315 0.000 1.185 137 N HN 0.521 nan 8.380 nan 0.000 0.487 138 N N 2.085 120.873 118.700 0.148 0.000 2.614 138 N HA -0.223 4.520 4.740 0.005 0.000 0.276 138 N C -1.268 174.321 175.510 0.131 0.000 1.119 138 N CA 1.033 54.118 53.050 0.059 0.000 0.742 138 N CB -1.411 37.113 38.487 0.062 0.000 0.900 138 N HN 0.443 nan 8.380 nan 0.000 0.549 139 F N -1.320 118.666 119.950 0.060 0.000 2.618 139 F HA 0.865 5.395 4.527 0.005 0.000 0.332 139 F C -0.503 175.440 175.800 0.238 0.000 1.061 139 F CA -1.423 56.583 58.000 0.011 0.000 0.974 139 F CB 1.485 40.311 39.000 -0.289 0.000 1.310 139 F HN 0.056 nan 8.300 nan 0.000 0.491 140 Y N 1.638 122.188 120.300 0.417 0.000 2.465 140 Y HA 0.450 5.003 4.550 0.005 0.000 0.323 140 Y C -3.012 173.188 175.900 0.500 0.000 1.191 140 Y CA -2.111 56.249 58.100 0.433 0.000 1.082 140 Y CB 2.164 40.756 38.460 0.219 0.000 1.334 140 Y HN 0.553 nan 8.280 nan 0.000 0.449 141 P HA 0.172 nan 4.420 nan 0.000 0.286 141 P C 0.066 177.273 177.300 -0.155 0.000 1.293 141 P CA -0.020 62.612 63.100 -0.780 0.000 0.770 141 P CB 1.128 32.522 31.700 -0.511 0.000 1.206 142 R N 0.155 120.380 120.500 -0.459 0.000 2.115 142 R HA -0.091 4.252 4.340 0.005 0.000 0.230 142 R C 0.710 177.002 176.300 -0.013 0.000 1.111 142 R CA 0.714 56.508 56.100 -0.510 0.000 0.976 142 R CB -0.438 29.225 30.300 -1.061 0.000 0.870 142 R HN 0.563 nan 8.270 nan 0.000 0.445 143 E N 0.722 120.877 120.200 -0.075 0.000 2.585 143 E HA 0.182 4.535 4.350 0.005 0.000 0.252 143 E C -1.049 175.540 176.600 -0.019 0.000 0.981 143 E CA 0.300 56.662 56.400 -0.063 0.000 0.943 143 E CB 0.777 30.405 29.700 -0.120 0.000 0.923 143 E HN 0.331 nan 8.360 nan 0.000 0.486 144 A N 3.562 126.358 122.820 -0.039 0.000 2.589 144 A HA 0.509 4.832 4.320 0.005 0.000 0.296 144 A C -1.314 176.213 177.584 -0.095 0.000 1.062 144 A CA -0.985 50.994 52.037 -0.096 0.000 0.686 144 A CB 1.976 20.788 19.000 -0.313 0.000 1.282 144 A HN 0.590 nan 8.150 nan 0.000 0.404 145 K N 1.657 121.992 120.400 -0.108 0.000 2.376 145 K HA 0.680 5.003 4.320 0.005 0.000 0.257 145 K C -1.748 174.782 176.600 -0.117 0.000 0.939 145 K CA -0.428 55.807 56.287 -0.087 0.000 0.809 145 K CB 1.878 34.335 32.500 -0.072 0.000 1.121 145 K HN 0.487 nan 8.250 nan 0.000 0.425 146 V N 3.852 123.703 119.914 -0.106 0.000 2.417 146 V HA 0.256 4.379 4.120 0.005 0.000 0.291 146 V C -0.779 175.228 176.094 -0.145 0.000 1.024 146 V CA -0.653 61.543 62.300 -0.175 0.000 0.861 146 V CB 1.463 33.176 31.823 -0.182 0.000 0.985 146 V HN 0.770 nan 8.190 nan 0.000 0.436 147 Q N 4.229 123.912 119.800 -0.194 0.000 2.339 147 Q HA 0.395 4.738 4.340 0.005 0.000 0.268 147 Q C -1.487 174.438 176.000 -0.125 0.000 1.027 147 Q CA -0.267 55.480 55.803 -0.093 0.000 0.759 147 Q CB 1.082 29.783 28.738 -0.061 0.000 1.244 147 Q HN 0.634 nan 8.270 nan 0.000 0.464 148 W N 3.510 124.811 121.300 0.003 0.000 2.251 148 W HA 0.481 5.144 4.660 0.005 0.000 0.329 148 W C 0.057 176.562 176.519 -0.023 0.000 1.234 148 W CA -0.263 57.088 57.345 0.010 0.000 1.228 148 W CB 1.084 30.566 29.460 0.037 0.000 1.135 148 W HN 0.369 nan 8.180 nan 0.000 0.576 149 K N 1.851 122.406 120.400 0.259 0.000 2.468 149 K HA 0.594 4.917 4.320 0.005 0.000 0.252 149 K C -1.597 174.991 176.600 -0.020 0.000 0.932 149 K CA -1.040 55.288 56.287 0.069 0.000 0.794 149 K CB 2.499 34.997 32.500 -0.005 0.000 1.241 149 K HN 0.106 nan 8.250 nan 0.000 0.428 150 V N 2.781 122.596 119.914 -0.165 0.000 2.409 150 V HA 0.134 4.257 4.120 0.005 0.000 0.290 150 V C -0.562 175.317 176.094 -0.359 0.000 1.017 150 V CA -0.674 61.364 62.300 -0.436 0.000 0.841 150 V CB 1.290 32.799 31.823 -0.523 0.000 1.003 150 V HN 0.871 nan 8.190 nan 0.000 0.426 151 D N 4.105 124.303 120.400 -0.336 0.000 2.708 151 D HA -0.219 4.424 4.640 0.005 0.000 0.236 151 D C 1.047 177.277 176.300 -0.118 0.000 1.146 151 D CA 1.459 55.354 54.000 -0.174 0.000 0.662 151 D CB -0.920 39.838 40.800 -0.070 0.000 1.059 151 D HN 0.957 nan 8.370 nan 0.000 0.428 152 N N -2.334 116.295 118.700 -0.118 0.000 2.929 152 N HA -0.271 4.472 4.740 0.005 0.000 0.234 152 N C -0.066 175.406 175.510 -0.062 0.000 0.908 152 N CA 1.609 54.613 53.050 -0.077 0.000 0.993 152 N CB -0.831 37.622 38.487 -0.058 0.000 1.075 152 N HN 0.604 nan 8.380 nan 0.000 0.603 153 A N 0.544 123.317 122.820 -0.077 0.000 2.366 153 A HA 0.506 4.829 4.320 0.005 0.000 0.272 153 A C 0.366 177.928 177.584 -0.037 0.000 1.135 153 A CA -0.388 51.616 52.037 -0.056 0.000 0.804 153 A CB 0.291 19.251 19.000 -0.068 0.000 1.064 153 A HN 0.304 nan 8.150 nan 0.000 0.499 154 L N 3.046 124.260 121.223 -0.015 0.000 2.462 154 L HA 0.094 4.437 4.340 0.005 0.000 0.272 154 L C 0.378 177.261 176.870 0.023 0.000 1.166 154 L CA -0.287 54.560 54.840 0.011 0.000 0.880 154 L CB 0.095 42.159 42.059 0.009 0.000 1.142 154 L HN 0.656 nan 8.230 nan 0.000 0.473 155 Q N 2.616 122.454 119.800 0.064 0.000 2.227 155 Q HA 0.545 4.888 4.340 0.005 0.000 0.245 155 Q C -0.258 175.786 176.000 0.073 0.000 0.926 155 Q CA -0.320 55.522 55.803 0.064 0.000 0.895 155 Q CB 2.099 30.900 28.738 0.104 0.000 1.230 155 Q HN 0.764 nan 8.270 nan 0.000 0.450 156 S N -2.066 113.662 115.700 0.047 0.000 2.533 156 S HA 0.616 5.089 4.470 0.005 0.000 0.271 156 S C 0.412 175.031 174.600 0.032 0.000 1.143 156 S CA -0.103 58.125 58.200 0.047 0.000 0.891 156 S CB 1.617 64.837 63.200 0.034 0.000 1.105 156 S HN 0.949 nan 8.310 nan 0.000 0.468 157 G N 2.421 111.243 108.800 0.036 0.000 2.184 157 G HA2 -0.307 3.656 3.960 0.005 0.000 0.264 157 G HA3 -0.307 3.656 3.960 0.005 0.000 0.264 157 G C 0.139 175.046 174.900 0.013 0.000 0.975 157 G CA 0.567 45.681 45.100 0.024 0.000 0.642 157 G HN 1.539 nan 8.290 nan 0.000 0.536 158 N N -0.044 118.658 118.700 0.003 0.000 2.351 158 N HA 0.397 5.140 4.740 0.005 0.000 0.254 158 N C 0.156 175.629 175.510 -0.061 0.000 1.241 158 N CA 0.525 53.557 53.050 -0.030 0.000 0.883 158 N CB 0.323 38.782 38.487 -0.047 0.000 1.202 158 N HN 0.899 nan 8.380 nan 0.000 0.512 159 S N -1.099 114.597 115.700 -0.007 0.000 2.595 159 S HA 0.642 5.115 4.470 0.005 0.000 0.281 159 S C -1.016 173.626 174.600 0.070 0.000 1.117 159 S CA -0.758 57.450 58.200 0.012 0.000 0.873 159 S CB 2.448 65.710 63.200 0.104 0.000 1.108 159 S HN 0.125 nan 8.310 nan 0.000 0.477 160 Q N 0.410 120.263 119.800 0.089 0.000 2.389 160 Q HA 0.534 4.877 4.340 0.005 0.000 0.277 160 Q C -1.391 174.685 176.000 0.127 0.000 1.082 160 Q CA -0.732 55.125 55.803 0.091 0.000 0.810 160 Q CB 2.725 31.498 28.738 0.058 0.000 1.374 160 Q HN 0.897 nan 8.270 nan 0.000 0.422 161 E N -0.232 120.038 120.200 0.117 0.000 2.416 161 E HA 0.767 5.120 4.350 0.005 0.000 0.273 161 E C -1.242 175.421 176.600 0.105 0.000 0.935 161 E CA -0.888 55.591 56.400 0.131 0.000 0.784 161 E CB 2.140 31.925 29.700 0.141 0.000 1.301 161 E HN 0.501 nan 8.360 nan 0.000 0.454 162 S N 0.145 115.912 115.700 0.112 0.000 2.588 162 S HA 0.682 5.155 4.470 0.005 0.000 0.275 162 S C -1.075 173.595 174.600 0.116 0.000 1.130 162 S CA -0.711 57.548 58.200 0.098 0.000 0.855 162 S CB 1.686 64.935 63.200 0.081 0.000 1.116 162 S HN 0.423 nan 8.310 nan 0.000 0.472 163 V N 2.039 122.019 119.914 0.110 0.000 2.823 163 V HA 0.692 4.815 4.120 0.005 0.000 0.312 163 V C 0.621 176.783 176.094 0.114 0.000 1.072 163 V CA -0.510 61.866 62.300 0.127 0.000 0.937 163 V CB 1.940 33.835 31.823 0.120 0.000 1.013 163 V HN 1.183 nan 8.190 nan 0.000 0.430 164 T N 0.259 114.874 114.554 0.103 0.000 2.816 164 T HA 0.471 4.824 4.350 0.005 0.000 0.282 164 T C -0.103 174.652 174.700 0.093 0.000 0.993 164 T CA -0.660 61.482 62.100 0.070 0.000 0.994 164 T CB 1.105 69.982 68.868 0.015 0.000 1.025 164 T HN 0.571 nan 8.240 nan 0.000 0.529 165 E N 0.788 121.014 120.200 0.044 0.000 2.345 165 E HA 0.161 4.514 4.350 0.005 0.000 0.259 165 E C 0.306 176.685 176.600 -0.368 0.000 1.117 165 E CA -0.410 55.996 56.400 0.009 0.000 0.913 165 E CB 0.543 30.351 29.700 0.181 0.000 1.057 165 E HN 0.630 nan 8.360 nan 0.000 0.432 166 Q N 0.936 120.204 119.800 -0.887 0.000 2.304 166 Q HA -0.085 4.258 4.340 0.005 0.000 0.301 166 Q C -0.351 175.153 176.000 -0.828 0.000 1.063 166 Q CA 0.585 55.686 55.803 -1.170 0.000 0.947 166 Q CB 0.241 28.123 28.738 -1.426 0.000 1.201 166 Q HN 0.337 nan 8.270 nan 0.000 0.389 167 D N 0.248 120.330 120.400 -0.531 0.000 2.424 167 D HA -0.034 4.609 4.640 0.005 0.000 0.244 167 D C 0.862 177.026 176.300 -0.227 0.000 1.134 167 D CA 0.281 54.107 54.000 -0.291 0.000 0.881 167 D CB 0.838 41.514 40.800 -0.206 0.000 1.191 167 D HN 0.488 nan 8.370 nan 0.000 0.445 168 S N 2.751 118.391 115.700 -0.100 0.000 2.507 168 S HA -0.098 4.375 4.470 0.005 0.000 0.235 168 S C 1.237 175.828 174.600 -0.015 0.000 0.988 168 S CA 0.727 58.923 58.200 -0.007 0.000 0.944 168 S CB 0.004 63.233 63.200 0.049 0.000 0.762 168 S HN 0.501 nan 8.310 nan 0.000 0.526 169 K N 0.952 121.324 120.400 -0.046 0.000 2.286 169 K HA 0.102 4.425 4.320 0.005 0.000 0.203 169 K C 1.006 177.572 176.600 -0.058 0.000 1.078 169 K CA 1.004 57.269 56.287 -0.037 0.000 0.957 169 K CB 0.049 32.532 32.500 -0.028 0.000 1.018 169 K HN 0.521 nan 8.250 nan 0.000 0.484 170 D N -0.978 119.371 120.400 -0.086 0.000 2.433 170 D HA 0.083 4.726 4.640 0.005 0.000 0.211 170 D C -0.144 176.066 176.300 -0.150 0.000 1.114 170 D CA -0.059 53.883 54.000 -0.096 0.000 0.837 170 D CB 0.661 41.419 40.800 -0.069 0.000 0.984 170 D HN -0.095 nan 8.370 nan 0.000 0.505 171 S N -0.954 114.627 115.700 -0.200 0.000 3.380 171 S HA -0.211 4.262 4.470 0.005 0.000 0.300 171 S C 0.703 175.101 174.600 -0.336 0.000 1.255 171 S CA 1.154 59.179 58.200 -0.292 0.000 0.963 171 S CB -2.717 60.330 63.200 -0.255 0.000 1.106 171 S HN 0.837 nan 8.310 nan 0.000 0.629 172 T N -1.233 113.151 114.554 -0.282 0.000 2.849 172 T HA 0.709 5.062 4.350 0.005 0.000 0.276 172 T C -0.151 174.222 174.700 -0.544 0.000 0.971 172 T CA -0.536 61.410 62.100 -0.257 0.000 0.949 172 T CB 0.757 69.560 68.868 -0.109 0.000 1.093 172 T HN 0.193 nan 8.240 nan 0.000 0.545 173 Y N -1.003 119.022 120.300 -0.458 0.000 2.549 173 Y HA 0.663 5.217 4.550 0.005 0.000 0.339 173 Y C 0.460 175.901 175.900 -0.764 0.000 1.053 173 Y CA -0.950 56.778 58.100 -0.620 0.000 1.105 173 Y CB 2.501 40.460 38.460 -0.835 0.000 1.258 173 Y HN 0.733 nan 8.280 nan 0.000 0.478 174 S N 1.623 117.192 115.700 -0.218 0.000 2.570 174 S HA 0.720 5.193 4.470 0.005 0.000 0.286 174 S C -1.741 172.980 174.600 0.201 0.000 1.099 174 S CA -0.769 57.446 58.200 0.025 0.000 0.913 174 S CB 1.857 65.098 63.200 0.069 0.000 1.085 174 S HN 0.575 nan 8.310 nan 0.000 0.480 175 L N 1.544 123.003 121.223 0.394 0.000 2.422 175 L HA 0.807 5.150 4.340 0.005 0.000 0.264 175 L C -0.915 176.097 176.870 0.236 0.000 0.984 175 L CA -0.157 54.871 54.840 0.314 0.000 0.819 175 L CB 2.111 44.400 42.059 0.384 0.000 1.330 175 L HN 0.658 nan 8.230 nan 0.000 0.410 176 S N 2.234 118.050 115.700 0.192 0.000 2.502 176 S HA 0.659 5.132 4.470 0.005 0.000 0.304 176 S C -1.110 173.613 174.600 0.205 0.000 1.097 176 S CA -0.390 57.928 58.200 0.196 0.000 1.045 176 S CB 1.582 64.877 63.200 0.159 0.000 1.019 176 S HN 0.679 nan 8.310 nan 0.000 0.481 177 S N 3.167 119.028 115.700 0.268 0.000 2.502 177 S HA 0.719 5.192 4.470 0.005 0.000 0.304 177 S C -0.952 173.933 174.600 0.476 0.000 1.097 177 S CA -0.370 58.042 58.200 0.354 0.000 1.045 177 S CB 1.323 64.754 63.200 0.386 0.000 1.019 177 S HN 0.709 nan 8.310 nan 0.000 0.481 178 T N 4.910 119.649 114.554 0.309 0.000 2.792 178 T HA 0.461 4.814 4.350 0.005 0.000 0.280 178 T C -0.925 173.713 174.700 -0.104 0.000 0.990 178 T CA -0.406 61.776 62.100 0.137 0.000 0.960 178 T CB 1.066 69.969 68.868 0.059 0.000 0.939 178 T HN 0.564 nan 8.240 nan 0.000 0.439 179 L N 3.990 124.917 121.223 -0.492 0.000 2.282 179 L HA 0.617 4.960 4.340 0.005 0.000 0.288 179 L C -0.300 176.343 176.870 -0.378 0.000 1.033 179 L CA 0.227 54.627 54.840 -0.733 0.000 0.807 179 L CB 1.074 42.209 42.059 -1.541 0.000 1.209 179 L HN 0.580 nan 8.230 nan 0.000 0.423 180 T N 6.668 121.083 114.554 -0.231 0.000 2.792 180 T HA 0.702 5.055 4.350 0.005 0.000 0.280 180 T C -0.476 174.166 174.700 -0.096 0.000 0.990 180 T CA -0.355 61.658 62.100 -0.145 0.000 0.960 180 T CB 0.847 69.659 68.868 -0.093 0.000 0.939 180 T HN 0.478 nan 8.240 nan 0.000 0.439 181 L N 1.742 122.923 121.223 -0.070 0.000 2.376 181 L HA 0.634 4.977 4.340 0.005 0.000 0.258 181 L C 0.550 177.429 176.870 0.014 0.000 1.013 181 L CA -1.314 53.529 54.840 0.006 0.000 0.822 181 L CB 2.170 44.286 42.059 0.095 0.000 1.388 181 L HN 0.676 nan 8.230 nan 0.000 0.413 182 S N -0.492 115.235 115.700 0.046 0.000 2.593 182 S HA 0.114 4.587 4.470 0.005 0.000 0.269 182 S C 0.808 175.458 174.600 0.084 0.000 1.334 182 S CA -0.420 57.806 58.200 0.043 0.000 1.015 182 S CB 1.316 64.544 63.200 0.047 0.000 0.912 182 S HN 0.795 nan 8.310 nan 0.000 0.541 183 K N 0.994 121.435 120.400 0.067 0.000 2.097 183 K HA -0.134 4.189 4.320 0.005 0.000 0.206 183 K C 2.180 178.873 176.600 0.156 0.000 1.049 183 K CA 1.281 57.638 56.287 0.116 0.000 0.933 183 K CB -0.869 31.674 32.500 0.072 0.000 0.717 183 K HN 0.758 nan 8.250 nan 0.000 0.442 184 A N 1.700 124.582 122.820 0.103 0.000 1.865 184 A HA -0.222 4.101 4.320 0.005 0.000 0.217 184 A C 1.740 179.391 177.584 0.111 0.000 1.191 184 A CA 2.131 54.219 52.037 0.086 0.000 0.623 184 A CB -0.715 18.319 19.000 0.058 0.000 0.826 184 A HN 0.419 nan 8.150 nan 0.000 0.444 185 D N -1.859 118.629 120.400 0.146 0.000 2.117 185 D HA -0.141 4.502 4.640 0.005 0.000 0.198 185 D C 1.700 178.197 176.300 0.329 0.000 0.982 185 D CA 1.492 55.618 54.000 0.210 0.000 0.828 185 D CB -0.519 40.403 40.800 0.204 0.000 0.967 185 D HN 0.568 nan 8.370 nan 0.000 0.464 186 Y N 2.096 122.509 120.300 0.189 0.000 2.151 186 Y HA -0.208 4.345 4.550 0.005 0.000 0.284 186 Y C 1.759 177.815 175.900 0.259 0.000 1.166 186 Y CA 1.681 59.920 58.100 0.231 0.000 1.163 186 Y CB -0.177 38.313 38.460 0.050 0.000 0.974 186 Y HN 0.020 nan 8.280 nan 0.000 0.511 187 E N -0.268 119.983 120.200 0.084 0.000 2.478 187 E HA -0.124 4.229 4.350 0.005 0.000 0.198 187 E C 1.505 178.057 176.600 -0.079 0.000 1.046 187 E CA 0.599 56.979 56.400 -0.033 0.000 0.870 187 E CB -0.074 29.649 29.700 0.037 0.000 0.818 187 E HN 0.524 nan 8.360 nan 0.000 0.527 188 K N 0.010 120.340 120.400 -0.116 0.000 2.404 188 K HA 0.083 4.406 4.320 0.005 0.000 0.194 188 K C -0.146 176.060 176.600 -0.658 0.000 1.023 188 K CA 0.285 56.350 56.287 -0.370 0.000 1.094 188 K CB 0.316 32.538 32.500 -0.465 0.000 0.841 188 K HN 0.157 nan 8.250 nan 0.000 0.523 189 H N -1.367 117.671 119.070 -0.054 0.000 2.894 189 H HA 0.231 4.790 4.556 0.005 0.000 0.368 189 H C 0.436 175.689 175.328 -0.125 0.000 1.181 189 H CA -0.848 55.123 56.048 -0.128 0.000 1.146 189 H CB 2.095 31.711 29.762 -0.244 0.000 1.839 189 H HN -0.244 nan 8.280 nan 0.000 0.557 190 K N 0.606 120.975 120.400 -0.053 0.000 2.273 190 K HA 0.233 4.556 4.320 0.005 0.000 0.206 190 K C -0.410 176.124 176.600 -0.111 0.000 1.072 190 K CA 0.419 56.680 56.287 -0.043 0.000 0.953 190 K CB 0.729 33.206 32.500 -0.038 0.000 1.043 190 K HN 0.288 nan 8.250 nan 0.000 0.477 191 V N 2.829 122.589 119.914 -0.258 0.000 2.383 191 V HA 0.240 4.363 4.120 0.005 0.000 0.275 191 V C -1.103 174.645 176.094 -0.577 0.000 1.036 191 V CA -0.556 61.562 62.300 -0.304 0.000 0.889 191 V CB 0.511 32.221 31.823 -0.189 0.000 0.985 191 V HN 0.133 nan 8.190 nan 0.000 0.459 192 Y N 3.058 123.097 120.300 -0.434 0.000 2.335 192 Y HA 0.756 5.309 4.550 0.005 0.000 0.338 192 Y C 0.341 176.123 175.900 -0.197 0.000 0.977 192 Y CA -0.356 57.536 58.100 -0.348 0.000 1.114 192 Y CB 2.035 40.108 38.460 -0.644 0.000 1.182 192 Y HN 0.755 nan 8.280 nan 0.000 0.463 193 A N 1.780 124.675 122.820 0.124 0.000 2.539 193 A HA 0.801 5.124 4.320 0.005 0.000 0.296 193 A C -1.282 176.291 177.584 -0.018 0.000 1.073 193 A CA -0.794 51.277 52.037 0.055 0.000 0.700 193 A CB 0.637 19.616 19.000 -0.036 0.000 1.296 193 A HN 0.922 nan 8.150 nan 0.000 0.405 194 c N 0.391 118.842 118.600 -0.249 0.000 2.396 194 c HA 0.837 5.410 4.570 0.005 0.000 0.321 194 c C -0.377 173.512 174.090 -0.335 0.000 1.233 194 c CA -0.668 55.321 56.329 -0.566 0.000 1.440 194 c CB 0.557 42.428 42.510 -1.064 0.000 2.110 194 c HN 0.972 nan 8.230 nan 0.000 0.473 195 E N 2.357 122.387 120.200 -0.284 0.000 2.151 195 E HA 0.614 4.967 4.350 0.005 0.000 0.275 195 E C -1.206 175.272 176.600 -0.203 0.000 0.936 195 E CA -0.375 55.909 56.400 -0.193 0.000 0.777 195 E CB 1.615 31.236 29.700 -0.133 0.000 1.108 195 E HN 0.715 nan 8.360 nan 0.000 0.401 196 V N 3.883 123.689 119.914 -0.180 0.000 2.459 196 V HA 0.360 4.483 4.120 0.005 0.000 0.295 196 V C -0.165 175.853 176.094 -0.125 0.000 1.029 196 V CA -0.591 61.604 62.300 -0.174 0.000 0.874 196 V CB 1.855 33.559 31.823 -0.199 0.000 0.985 196 V HN 0.726 nan 8.190 nan 0.000 0.438 197 T N 4.670 119.158 114.554 -0.110 0.000 2.812 197 T HA 0.566 4.919 4.350 0.005 0.000 0.282 197 T C -0.890 173.786 174.700 -0.040 0.000 0.990 197 T CA -0.340 61.717 62.100 -0.072 0.000 0.960 197 T CB 0.642 69.466 68.868 -0.073 0.000 0.948 197 T HN 0.798 nan 8.240 nan 0.000 0.438 198 H N 1.687 120.675 119.070 -0.138 0.000 3.079 198 H HA 0.201 4.760 4.556 0.005 0.000 0.356 198 H C 0.555 175.837 175.328 -0.076 0.000 1.221 198 H CA -0.449 55.515 56.048 -0.139 0.000 1.185 198 H CB 2.074 31.716 29.762 -0.200 0.000 1.882 198 H HN 0.692 nan 8.280 nan 0.000 0.543 199 Q N 2.377 121.831 119.800 -0.576 0.000 2.197 199 Q HA -0.102 4.241 4.340 0.005 0.000 0.207 199 Q C 1.336 177.313 176.000 -0.038 0.000 0.984 199 Q CA 2.134 57.767 55.803 -0.282 0.000 0.869 199 Q CB -0.271 28.270 28.738 -0.328 0.000 0.906 199 Q HN 0.819 nan 8.270 nan 0.000 0.426 200 G N 0.170 109.098 108.800 0.213 0.000 2.744 200 G HA2 0.069 4.032 3.960 0.005 0.000 0.211 200 G HA3 0.069 4.032 3.960 0.005 0.000 0.211 200 G C 0.305 175.287 174.900 0.138 0.000 1.143 200 G CA -0.103 45.144 45.100 0.245 0.000 0.788 200 G HN 0.196 nan 8.290 nan 0.000 0.534 201 L N 1.311 122.598 121.223 0.107 0.000 2.282 201 L HA 0.232 4.575 4.340 0.005 0.000 0.288 201 L C 1.806 178.682 176.870 0.010 0.000 1.033 201 L CA -0.492 54.371 54.840 0.038 0.000 0.807 201 L CB 1.959 44.026 42.059 0.015 0.000 1.209 201 L HN 0.180 nan 8.230 nan 0.000 0.423 202 S N 0.973 116.674 115.700 0.002 0.000 2.382 202 S HA -0.067 4.406 4.470 0.005 0.000 0.228 202 S C 0.753 175.343 174.600 -0.016 0.000 1.027 202 S CA 0.700 58.896 58.200 -0.006 0.000 0.991 202 S CB -0.125 63.071 63.200 -0.006 0.000 0.823 202 S HN 0.730 nan 8.310 nan 0.000 0.469 203 S N 0.247 115.934 115.700 -0.021 0.000 2.588 203 S HA 0.708 5.181 4.470 0.005 0.000 0.275 203 S C -3.482 171.095 174.600 -0.039 0.000 1.130 203 S CA -1.734 56.449 58.200 -0.030 0.000 0.855 203 S CB 1.004 64.186 63.200 -0.029 0.000 1.116 203 S HN 0.047 nan 8.310 nan 0.000 0.472 204 P HA 0.230 nan 4.420 nan 0.000 0.265 204 P C -1.050 176.207 177.300 -0.071 0.000 1.187 204 P CA -0.249 62.813 63.100 -0.062 0.000 0.766 204 P CB 0.370 32.031 31.700 -0.065 0.000 0.820 205 V N 3.899 123.759 119.914 -0.090 0.000 2.472 205 V HA 0.367 4.490 4.120 0.005 0.000 0.290 205 V C 0.271 176.293 176.094 -0.119 0.000 1.037 205 V CA -0.012 62.228 62.300 -0.101 0.000 0.908 205 V CB 1.826 33.580 31.823 -0.115 0.000 0.985 205 V HN 0.520 nan 8.190 nan 0.000 0.454 206 T N 5.404 119.893 114.554 -0.108 0.000 2.824 206 T HA 0.520 4.873 4.350 0.005 0.000 0.282 206 T C -0.586 174.052 174.700 -0.104 0.000 0.993 206 T CA -0.824 61.208 62.100 -0.113 0.000 0.967 206 T CB 1.287 70.102 68.868 -0.089 0.000 0.960 206 T HN 0.402 nan 8.240 nan 0.000 0.441 207 K N 2.216 122.550 120.400 -0.110 0.000 2.259 207 K HA 0.813 5.136 4.320 0.005 0.000 0.252 207 K C -0.337 176.255 176.600 -0.013 0.000 0.936 207 K CA -0.722 55.521 56.287 -0.073 0.000 0.810 207 K CB 2.089 34.526 32.500 -0.104 0.000 1.143 207 K HN 0.835 nan 8.250 nan 0.000 0.427 208 S N 0.729 116.456 115.700 0.044 0.000 2.656 208 S HA 0.827 5.300 4.470 0.005 0.000 0.273 208 S C -1.040 173.680 174.600 0.200 0.000 1.168 208 S CA -0.952 57.297 58.200 0.082 0.000 0.817 208 S CB 1.192 64.384 63.200 -0.013 0.000 1.146 208 S HN 0.498 nan 8.310 nan 0.000 0.475 209 F N -0.967 119.068 119.950 0.142 0.000 2.645 209 F HA 0.756 5.286 4.527 0.005 0.000 0.310 209 F C -1.455 174.450 175.800 0.174 0.000 1.102 209 F CA -1.068 57.014 58.000 0.138 0.000 0.952 209 F CB 1.024 40.112 39.000 0.147 0.000 1.326 209 F HN 0.491 nan 8.300 nan 0.000 0.456 210 N N 1.824 120.696 118.700 0.287 0.000 2.408 210 N HA 0.267 5.010 4.740 0.005 0.000 0.280 210 N C -0.875 174.856 175.510 0.369 0.000 1.002 210 N CA -0.675 52.484 53.050 0.182 0.000 0.907 210 N CB 2.043 40.600 38.487 0.118 0.000 1.161 210 N HN 0.750 nan 8.380 nan 0.000 0.488 211 R N 1.046 121.744 120.500 0.330 0.000 2.504 211 R HA 0.115 4.458 4.340 0.005 0.000 0.291 211 R C 1.075 177.500 176.300 0.207 0.000 0.974 211 R CA 1.514 57.815 56.100 0.335 0.000 1.077 211 R CB -0.218 30.130 30.300 0.079 0.000 0.926 211 R HN 0.843 nan 8.270 nan 0.000 0.407 212 G N 2.971 111.895 108.800 0.207 0.000 2.527 212 G HA2 -0.311 3.652 3.960 0.005 0.000 0.218 212 G HA3 -0.311 3.652 3.960 0.005 0.000 0.218 212 G C 0.118 175.087 174.900 0.116 0.000 1.177 212 G CA 0.247 45.425 45.100 0.130 0.000 0.695 212 G HN 0.624 nan 8.290 nan 0.000 0.517 213 E N 0.000 120.279 120.200 0.132 0.000 2.725 213 E HA 0.000 4.353 4.350 0.005 0.000 0.291 213 E CA 0.000 56.465 56.400 0.109 0.000 0.976 213 E CB 0.000 29.771 29.700 0.119 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440