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 1t3b_1_A DATA FIRST_RESID 2 DATA SEQUENCE DAAIKRKLQS FNISNIVIKS SPISGIKTAV TDQGILYVSE DGKYLFEGKL DATA SEQUENCE YELTNNGPVD VAGKILVDKL NSYKDEMIVY PAKNEKHVVT VFMDITCHYC DATA SEQUENCE HLLHQQLKEY NDLGITVRYL AFPRAGMNNQ TAKQMEAIWT AKDPVFALNE DATA SEQUENCE AEKGNLPKEV KTPNIVKKHY ELGIQFGVRG TPSIVTSTGE LIGGYLKPAD DATA SEQUENCE LLRALEETA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.302 176.300 0.004 0.000 2.045 2 D CA 0.000 54.003 54.000 0.005 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 A N 1.424 124.246 122.820 0.003 0.000 1.824 3 A HA 0.275 4.594 4.320 -0.000 0.000 0.215 3 A C 1.642 179.226 177.584 0.001 0.000 1.209 3 A CA 1.605 53.643 52.037 0.002 0.000 0.614 3 A CB -0.922 18.079 19.000 0.001 0.000 0.852 3 A HN 0.314 nan 8.150 nan 0.000 0.447 4 A N -0.407 122.413 122.820 0.001 0.000 2.993 4 A HA 0.466 4.786 4.320 -0.000 0.000 0.281 4 A C 0.633 178.218 177.584 0.001 0.000 1.847 4 A CA 0.308 52.344 52.037 -0.001 0.000 1.470 4 A CB -0.793 18.205 19.000 -0.003 0.000 1.028 4 A HN 0.447 nan 8.150 nan 0.000 0.604 5 I N 0.321 120.893 120.570 0.002 0.000 2.777 5 I HA 0.070 4.240 4.170 -0.000 0.000 0.284 5 I C 2.196 178.316 176.117 0.005 0.000 0.928 5 I CA 0.723 62.026 61.300 0.006 0.000 2.091 5 I CB -1.140 36.867 38.000 0.010 0.000 1.840 5 I HN 0.367 nan 8.210 nan 0.000 0.403 6 K N 1.868 122.270 120.400 0.004 0.000 2.587 6 K HA -0.144 4.176 4.320 -0.000 0.000 0.196 6 K C 2.072 178.674 176.600 0.003 0.000 1.046 6 K CA 2.126 58.415 56.287 0.003 0.000 0.930 6 K CB -1.785 30.716 32.500 0.001 0.000 0.771 6 K HN 0.542 nan 8.250 nan 0.000 0.492 7 R N -0.097 120.404 120.500 0.002 0.000 2.052 7 R HA 0.151 4.491 4.340 -0.000 0.000 0.224 7 R C 2.871 179.172 176.300 0.001 0.000 1.149 7 R CA 1.976 58.077 56.100 0.000 0.000 0.962 7 R CB -1.434 28.865 30.300 -0.002 0.000 0.856 7 R HN 0.746 nan 8.270 nan 0.000 0.433 8 K N 0.750 121.151 120.400 0.000 0.000 2.148 8 K HA 0.157 4.477 4.320 -0.000 0.000 0.204 8 K C 2.314 178.917 176.600 0.006 0.000 1.050 8 K CA 1.551 57.838 56.287 0.001 0.000 0.942 8 K CB -0.713 31.785 32.500 -0.003 0.000 0.724 8 K HN 0.346 nan 8.250 nan 0.000 0.446 9 L N 0.852 122.080 121.223 0.009 0.000 2.093 9 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 9 L C 3.421 180.296 176.870 0.008 0.000 1.085 9 L CA 2.237 57.084 54.840 0.011 0.000 0.755 9 L CB -0.761 41.305 42.059 0.012 0.000 0.904 9 L HN 0.588 nan 8.230 nan 0.000 0.435 10 Q N -0.227 119.577 119.800 0.006 0.000 2.050 10 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 10 Q C 2.004 178.007 176.000 0.005 0.000 0.980 10 Q CA 1.641 57.447 55.803 0.005 0.000 0.840 10 Q CB -1.547 27.193 28.738 0.003 0.000 0.898 10 Q HN 0.645 nan 8.270 nan 0.000 0.424 11 S N -1.277 114.426 115.700 0.004 0.000 3.544 11 S HA 0.493 4.963 4.470 -0.000 0.000 0.227 11 S C 0.390 174.993 174.600 0.006 0.000 1.387 11 S CA 0.349 58.552 58.200 0.004 0.000 1.182 11 S CB -1.382 61.820 63.200 0.002 0.000 1.243 11 S HN 1.704 nan 8.310 nan 0.000 0.467 12 F N -1.451 118.504 119.950 0.007 0.000 2.769 12 F HA 0.486 5.013 4.527 -0.000 0.000 0.310 12 F C 0.681 176.486 175.800 0.010 0.000 1.223 12 F CA 0.124 58.130 58.000 0.010 0.000 0.884 12 F CB -1.490 37.518 39.000 0.013 0.000 1.562 12 F HN 1.131 nan 8.300 nan 0.000 0.486 13 N N 1.168 119.873 118.700 0.008 0.000 2.678 13 N HA 0.003 4.743 4.740 -0.000 0.000 0.268 13 N C -0.386 175.129 175.510 0.008 0.000 1.010 13 N CA 1.389 54.444 53.050 0.008 0.000 0.784 13 N CB -1.998 36.494 38.487 0.007 0.000 0.905 13 N HN 1.225 nan 8.380 nan 0.000 0.552 14 I N 0.497 121.071 120.570 0.008 0.000 2.411 14 I HA 0.390 4.560 4.170 -0.000 0.000 0.284 14 I C 0.635 176.755 176.117 0.005 0.000 1.012 14 I CA -0.851 60.453 61.300 0.007 0.000 1.119 14 I CB 0.842 38.847 38.000 0.009 0.000 1.261 14 I HN 0.422 nan 8.210 nan 0.000 0.448 15 S N 3.314 119.017 115.700 0.005 0.000 2.549 15 S HA 0.114 4.584 4.470 -0.000 0.000 0.260 15 S C 1.398 176.000 174.600 0.003 0.000 1.217 15 S CA 0.250 58.453 58.200 0.005 0.000 1.001 15 S CB -0.029 63.175 63.200 0.007 0.000 1.059 15 S HN 0.846 nan 8.310 nan 0.000 0.537 16 N N 0.035 118.738 118.700 0.005 0.000 2.990 16 N HA -0.116 4.624 4.740 -0.000 0.000 0.290 16 N C 0.029 175.538 175.510 -0.002 0.000 1.036 16 N CA 0.667 53.719 53.050 0.005 0.000 0.874 16 N CB -1.524 36.969 38.487 0.010 0.000 0.921 16 N HN 0.432 nan 8.380 nan 0.000 0.613 17 I N 0.070 120.638 120.570 -0.004 0.000 2.598 17 I HA 0.347 4.517 4.170 -0.000 0.000 0.284 17 I C 0.640 176.750 176.117 -0.013 0.000 1.140 17 I CA -0.659 60.636 61.300 -0.010 0.000 1.420 17 I CB 0.587 38.584 38.000 -0.005 0.000 1.387 17 I HN 0.512 nan 8.210 nan 0.000 0.553 18 V N 7.251 127.151 119.914 -0.023 0.000 2.532 18 V HA 0.419 4.539 4.120 -0.000 0.000 0.294 18 V C -0.155 175.915 176.094 -0.039 0.000 1.036 18 V CA -0.621 61.663 62.300 -0.026 0.000 0.876 18 V CB 1.143 32.951 31.823 -0.025 0.000 1.012 18 V HN 0.628 nan 8.190 nan 0.000 0.432 19 I N 4.058 124.610 120.570 -0.030 0.000 3.269 19 I HA 0.785 4.955 4.170 -0.000 0.000 0.287 19 I C 0.600 176.693 176.117 -0.039 0.000 1.152 19 I CA 0.877 62.157 61.300 -0.034 0.000 1.263 19 I CB 0.640 38.630 38.000 -0.016 0.000 1.439 19 I HN 0.892 nan 8.210 nan 0.000 0.637 20 K N 0.662 121.039 120.400 -0.039 0.000 2.886 20 K HA 0.776 5.096 4.320 -0.000 0.000 0.291 20 K C -0.446 176.143 176.600 -0.019 0.000 1.057 20 K CA -0.215 56.052 56.287 -0.033 0.000 0.797 20 K CB -0.352 32.117 32.500 -0.051 0.000 1.490 20 K HN 0.956 nan 8.250 nan 0.000 0.365 21 S N 1.705 117.399 115.700 -0.011 0.000 2.503 21 S HA 0.483 4.953 4.470 -0.000 0.000 0.317 21 S C 0.531 175.145 174.600 0.023 0.000 1.162 21 S CA 0.423 58.627 58.200 0.005 0.000 1.124 21 S CB -1.185 62.017 63.200 0.003 0.000 1.207 21 S HN 1.863 nan 8.310 nan 0.000 0.538 22 S N 2.744 118.471 115.700 0.045 0.000 2.513 22 S HA 0.529 4.999 4.470 -0.000 0.000 0.276 22 S C -2.311 172.318 174.600 0.049 0.000 1.254 22 S CA -1.156 57.104 58.200 0.100 0.000 1.053 22 S CB 1.153 64.445 63.200 0.154 0.000 0.958 22 S HN 0.322 nan 8.310 nan 0.000 0.491 23 P HA 0.137 nan 4.420 nan 0.000 0.242 23 P C -0.524 176.763 177.300 -0.021 0.000 1.198 23 P CA 0.469 63.569 63.100 -0.001 0.000 0.756 23 P CB -0.101 31.592 31.700 -0.012 0.000 0.911 24 I N -0.734 119.822 120.570 -0.023 0.000 2.468 24 I HA 0.160 4.330 4.170 -0.000 0.000 0.284 24 I C 0.650 176.763 176.117 -0.007 0.000 1.038 24 I CA -1.204 60.073 61.300 -0.038 0.000 1.083 24 I CB 0.774 38.711 38.000 -0.105 0.000 1.223 24 I HN -0.023 nan 8.210 nan 0.000 0.443 25 S N 3.336 119.038 115.700 0.003 0.000 2.572 25 S HA 0.414 4.884 4.470 -0.000 0.000 0.262 25 S C 1.633 176.250 174.600 0.029 0.000 1.375 25 S CA 0.319 58.529 58.200 0.017 0.000 0.996 25 S CB 0.210 63.418 63.200 0.014 0.000 0.892 25 S HN 2.312 nan 8.310 nan 0.000 0.562 26 G N -0.458 108.366 108.800 0.040 0.000 2.302 26 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.263 26 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.263 26 G C 0.079 175.028 174.900 0.081 0.000 0.995 26 G CA 0.667 45.802 45.100 0.059 0.000 0.622 26 G HN 0.673 nan 8.290 nan 0.000 0.538 27 I N -0.545 120.067 120.570 0.071 0.000 3.002 27 I HA 0.634 4.804 4.170 -0.000 0.000 0.310 27 I C -0.077 176.088 176.117 0.081 0.000 1.087 27 I CA -1.150 60.208 61.300 0.096 0.000 1.017 27 I CB 1.963 40.012 38.000 0.082 0.000 1.226 27 I HN 0.032 nan 8.210 nan 0.000 0.443 28 K N 1.361 121.815 120.400 0.091 0.000 2.507 28 K HA 0.355 4.675 4.320 -0.000 0.000 0.251 28 K C -0.881 175.716 176.600 -0.005 0.000 0.943 28 K CA -0.569 55.745 56.287 0.045 0.000 0.794 28 K CB 1.932 34.446 32.500 0.023 0.000 1.188 28 K HN 0.499 nan 8.250 nan 0.000 0.428 29 T N 2.110 116.630 114.554 -0.056 0.000 2.833 29 T HA 0.009 4.359 4.350 -0.000 0.000 0.254 29 T C 0.314 174.849 174.700 -0.274 0.000 0.972 29 T CA -0.049 61.866 62.100 -0.308 0.000 1.246 29 T CB -0.327 68.414 68.868 -0.211 0.000 0.949 29 T HN 0.558 nan 8.240 nan 0.000 0.567 30 A N 4.331 126.982 122.820 -0.282 0.000 2.805 30 A HA 0.384 4.704 4.320 -0.000 0.000 0.301 30 A C 0.622 178.100 177.584 -0.176 0.000 1.557 30 A CA -0.602 51.337 52.037 -0.164 0.000 1.254 30 A CB -0.210 18.739 19.000 -0.086 0.000 1.114 30 A HN 0.646 nan 8.150 nan 0.000 0.553 31 V N 4.529 124.353 119.914 -0.150 0.000 2.377 31 V HA 0.134 4.254 4.120 -0.000 0.000 0.254 31 V C 1.216 177.266 176.094 -0.073 0.000 1.060 31 V CA 0.756 62.983 62.300 -0.122 0.000 1.068 31 V CB -0.654 31.109 31.823 -0.099 0.000 1.113 31 V HN 0.965 nan 8.190 nan 0.000 0.484 32 T N 0.369 114.884 114.554 -0.065 0.000 2.910 32 T HA 0.462 4.812 4.350 -0.000 0.000 0.279 32 T C 0.959 175.646 174.700 -0.022 0.000 0.989 32 T CA 0.074 62.153 62.100 -0.034 0.000 0.968 32 T CB 1.477 70.330 68.868 -0.025 0.000 1.135 32 T HN 0.484 nan 8.240 nan 0.000 0.562 33 D N -0.344 120.051 120.400 -0.008 0.000 2.349 33 D HA 0.080 4.720 4.640 -0.000 0.000 0.224 33 D C 1.646 177.948 176.300 0.003 0.000 1.029 33 D CA 0.053 54.054 54.000 0.002 0.000 0.879 33 D CB -0.273 40.532 40.800 0.008 0.000 0.906 33 D HN 0.567 nan 8.370 nan 0.000 0.528 34 Q N -0.754 119.045 119.800 -0.002 0.000 2.281 34 Q HA 0.427 4.767 4.340 -0.000 0.000 0.215 34 Q C 1.091 177.090 176.000 -0.002 0.000 0.867 34 Q CA 0.634 56.439 55.803 0.003 0.000 0.940 34 Q CB 1.192 29.934 28.738 0.008 0.000 1.111 34 Q HN 0.689 nan 8.270 nan 0.000 0.513 35 G N 1.021 109.812 108.800 -0.016 0.000 2.353 35 G HA2 0.002 3.962 3.960 -0.000 0.000 0.424 35 G HA3 0.002 3.962 3.960 -0.000 0.000 0.424 35 G C -1.376 173.485 174.900 -0.064 0.000 1.320 35 G CA -1.085 43.997 45.100 -0.031 0.000 0.995 35 G HN 0.088 nan 8.290 nan 0.000 0.580 36 I N 2.109 122.625 120.570 -0.090 0.000 2.293 36 I HA 0.198 4.368 4.170 -0.000 0.000 0.299 36 I C 1.023 176.998 176.117 -0.235 0.000 1.153 36 I CA -0.039 61.151 61.300 -0.182 0.000 1.302 36 I CB -0.441 37.450 38.000 -0.181 0.000 1.460 36 I HN 0.234 nan 8.210 nan 0.000 0.552 37 L N 5.950 127.035 121.223 -0.229 0.000 2.543 37 L HA 0.374 4.714 4.340 -0.000 0.000 0.231 37 L C -0.928 175.680 176.870 -0.436 0.000 1.194 37 L CA -0.653 54.109 54.840 -0.130 0.000 0.823 37 L CB 0.389 42.441 42.059 -0.012 0.000 1.374 37 L HN 0.302 nan 8.230 nan 0.000 0.507 38 Y N -0.740 119.628 120.300 0.113 0.000 2.362 38 Y HA 0.504 5.054 4.550 0.000 0.000 0.326 38 Y C -0.581 175.463 175.900 0.240 0.000 1.083 38 Y CA -0.642 57.508 58.100 0.084 0.000 1.073 38 Y CB 1.986 40.386 38.460 -0.099 0.000 1.211 38 Y HN 0.029 nan 8.280 nan 0.000 0.433 39 V N 1.744 121.815 119.914 0.261 0.000 2.914 39 V HA 0.805 4.925 4.120 -0.000 0.000 0.314 39 V C 0.221 176.444 176.094 0.214 0.000 1.084 39 V CA -0.955 61.494 62.300 0.249 0.000 0.963 39 V CB 1.837 33.740 31.823 0.135 0.000 1.025 39 V HN 0.922 nan 8.190 nan 0.000 0.432 40 S N 0.862 116.693 115.700 0.218 0.000 2.576 40 S HA 0.308 4.778 4.470 -0.000 0.000 0.276 40 S C 1.037 175.690 174.600 0.090 0.000 1.339 40 S CA -0.361 57.940 58.200 0.167 0.000 1.039 40 S CB 0.222 63.522 63.200 0.168 0.000 0.902 40 S HN 0.751 nan 8.310 nan 0.000 0.516 41 E N 1.799 122.041 120.200 0.071 0.000 2.114 41 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 41 E C 2.055 178.669 176.600 0.024 0.000 1.008 41 E CA 1.719 58.144 56.400 0.042 0.000 0.810 41 E CB -1.133 28.588 29.700 0.035 0.000 0.739 41 E HN 0.917 nan 8.360 nan 0.000 0.456 42 D N -0.235 120.175 120.400 0.016 0.000 2.078 42 D HA -0.044 4.595 4.640 -0.000 0.000 0.193 42 D C 1.547 177.833 176.300 -0.024 0.000 0.990 42 D CA 2.432 56.422 54.000 -0.017 0.000 0.827 42 D CB -0.548 40.222 40.800 -0.051 0.000 0.975 42 D HN 0.322 nan 8.370 nan 0.000 0.451 43 G N -3.087 105.703 108.800 -0.017 0.000 2.309 43 G HA2 0.349 4.309 3.960 -0.000 0.000 0.183 43 G HA3 0.349 4.309 3.960 -0.000 0.000 0.183 43 G C 0.665 175.532 174.900 -0.055 0.000 1.063 43 G CA 1.137 46.231 45.100 -0.010 0.000 0.768 43 G HN 1.417 nan 8.290 nan 0.000 0.490 44 K N -0.694 119.624 120.400 -0.135 0.000 2.440 44 K HA 0.659 4.979 4.320 -0.000 0.000 0.207 44 K C 0.209 176.682 176.600 -0.211 0.000 1.112 44 K CA 0.605 56.734 56.287 -0.264 0.000 1.036 44 K CB 0.490 32.693 32.500 -0.496 0.000 0.935 44 K HN 0.772 nan 8.250 nan 0.000 0.564 45 Y N -0.403 119.902 120.300 0.009 0.000 2.354 45 Y HA 0.564 5.114 4.550 -0.000 0.000 0.330 45 Y C -0.862 175.035 175.900 -0.005 0.000 1.011 45 Y CA -1.436 56.642 58.100 -0.037 0.000 1.099 45 Y CB 2.246 40.680 38.460 -0.044 0.000 1.179 45 Y HN 0.112 nan 8.280 nan 0.000 0.442 46 L N 3.967 125.247 121.223 0.096 0.000 2.346 46 L HA 0.638 4.978 4.340 -0.000 0.000 0.276 46 L C -1.788 175.060 176.870 -0.036 0.000 1.006 46 L CA -0.492 54.410 54.840 0.104 0.000 0.817 46 L CB 0.800 42.911 42.059 0.088 0.000 1.272 46 L HN 0.378 nan 8.230 nan 0.000 0.421 47 F N 3.240 123.265 119.950 0.125 0.000 2.334 47 F HA 0.343 4.870 4.527 -0.000 0.000 0.367 47 F C 0.863 176.738 175.800 0.125 0.000 1.115 47 F CA -0.331 57.739 58.000 0.117 0.000 1.116 47 F CB 1.241 40.331 39.000 0.151 0.000 1.230 47 F HN 0.596 nan 8.300 nan 0.000 0.484 48 E N 2.128 122.443 120.200 0.192 0.000 2.336 48 E HA 0.309 4.659 4.350 -0.000 0.000 0.214 48 E C 0.788 177.475 176.600 0.145 0.000 1.144 48 E CA -0.210 56.275 56.400 0.141 0.000 1.294 48 E CB -0.146 29.598 29.700 0.073 0.000 1.263 48 E HN 0.830 nan 8.360 nan 0.000 0.439 49 G N 0.452 109.383 108.800 0.218 0.000 3.310 49 G HA2 0.302 4.262 3.960 -0.000 0.000 0.176 49 G HA3 0.302 4.262 3.960 -0.000 0.000 0.176 49 G C -0.902 174.098 174.900 0.167 0.000 1.307 49 G CA -0.582 44.625 45.100 0.178 0.000 0.935 49 G HN 0.133 nan 8.290 nan 0.000 0.628 50 K N -0.280 120.200 120.400 0.134 0.000 2.656 50 K HA 0.393 4.713 4.320 -0.000 0.000 0.253 50 K C -1.863 174.698 176.600 -0.065 0.000 1.002 50 K CA -0.686 55.624 56.287 0.038 0.000 0.880 50 K CB 1.672 34.179 32.500 0.013 0.000 1.232 50 K HN 0.311 nan 8.250 nan 0.000 0.456 51 L N 5.061 126.127 121.223 -0.261 0.000 2.290 51 L HA 0.412 4.752 4.340 -0.000 0.000 0.284 51 L C -1.392 175.311 176.870 -0.279 0.000 1.078 51 L CA 0.344 54.970 54.840 -0.356 0.000 0.815 51 L CB 0.190 41.721 42.059 -0.881 0.000 1.162 51 L HN 0.582 nan 8.230 nan 0.000 0.435 52 Y N 2.626 122.843 120.300 -0.140 0.000 3.012 52 Y HA 0.825 5.375 4.550 0.000 0.000 0.324 52 Y C -0.158 175.693 175.900 -0.081 0.000 1.342 52 Y CA -0.767 57.283 58.100 -0.082 0.000 1.076 52 Y CB 0.656 39.082 38.460 -0.056 0.000 1.372 52 Y HN 0.550 nan 8.280 nan 0.000 0.688 53 E N -0.120 120.190 120.200 0.183 0.000 3.311 53 E HA 0.138 4.487 4.350 -0.000 0.000 0.384 53 E C -1.167 175.475 176.600 0.070 0.000 0.981 53 E CA -0.081 56.362 56.400 0.071 0.000 0.754 53 E CB 0.471 30.190 29.700 0.032 0.000 1.369 53 E HN 0.539 nan 8.360 nan 0.000 0.448 54 L N 3.942 125.184 121.223 0.032 0.000 2.465 54 L HA 0.112 4.451 4.340 -0.000 0.000 0.224 54 L C 1.922 178.801 176.870 0.015 0.000 1.145 54 L CA 2.297 57.147 54.840 0.015 0.000 0.834 54 L CB -0.782 41.266 42.059 -0.018 0.000 0.944 54 L HN 1.057 nan 8.230 nan 0.000 0.451 55 T N -0.864 113.698 114.554 0.014 0.000 13.084 55 T HA -0.473 3.877 4.350 -0.000 0.000 0.413 55 T C 1.403 176.106 174.700 0.005 0.000 1.448 55 T CA 2.581 64.687 62.100 0.010 0.000 2.331 55 T CB -0.921 67.956 68.868 0.016 0.000 2.773 55 T HN 0.373 nan 8.240 nan 0.000 0.614 56 N N -0.573 118.131 118.700 0.007 0.000 2.209 56 N HA 0.087 4.827 4.740 -0.000 0.000 0.249 56 N C 2.068 177.581 175.510 0.004 0.000 1.146 56 N CA 1.207 54.259 53.050 0.003 0.000 0.800 56 N CB -0.552 37.937 38.487 0.003 0.000 1.521 56 N HN 0.858 nan 8.380 nan 0.000 0.498 57 N N 1.153 119.859 118.700 0.009 0.000 2.331 57 N HA 0.299 5.039 4.740 -0.000 0.000 0.180 57 N C 1.034 176.550 175.510 0.011 0.000 1.019 57 N CA 1.474 54.530 53.050 0.010 0.000 0.881 57 N CB 0.133 38.628 38.487 0.015 0.000 0.972 57 N HN 0.488 nan 8.380 nan 0.000 0.435 58 G N -2.027 106.782 108.800 0.015 0.000 2.350 58 G HA2 0.293 4.253 3.960 -0.000 0.000 0.282 58 G HA3 0.293 4.253 3.960 -0.000 0.000 0.282 58 G C -3.109 171.811 174.900 0.034 0.000 1.314 58 G CA -0.215 44.892 45.100 0.012 0.000 0.915 58 G HN 0.101 nan 8.290 nan 0.000 0.499 59 P HA 0.295 nan 4.420 nan 0.000 0.238 59 P C 0.138 177.628 177.300 0.317 0.000 1.679 59 P CA -0.100 63.058 63.100 0.096 0.000 1.080 59 P CB 0.069 31.702 31.700 -0.111 0.000 1.961 60 V N 2.475 122.510 119.914 0.202 0.000 2.415 60 V HA 0.024 4.144 4.120 -0.000 0.000 0.267 60 V C 0.929 177.076 176.094 0.089 0.000 1.042 60 V CA -0.238 62.141 62.300 0.133 0.000 1.000 60 V CB 0.170 32.034 31.823 0.068 0.000 1.015 60 V HN 0.294 nan 8.190 nan 0.000 0.478 61 D N 4.381 124.753 120.400 -0.048 0.000 2.417 61 D HA 0.033 4.673 4.640 -0.000 0.000 0.250 61 D C 1.017 177.233 176.300 -0.140 0.000 1.166 61 D CA 0.147 53.970 54.000 -0.296 0.000 0.881 61 D CB 1.834 42.406 40.800 -0.381 0.000 1.164 61 D HN 0.224 nan 8.370 nan 0.000 0.467 62 V N 4.330 124.169 119.914 -0.125 0.000 2.392 62 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 62 V C 2.258 178.340 176.094 -0.020 0.000 1.059 62 V CA 2.242 64.519 62.300 -0.038 0.000 1.051 62 V CB -0.657 31.162 31.823 -0.006 0.000 0.658 62 V HN 0.756 nan 8.190 nan 0.000 0.455 63 A N 0.141 122.941 122.820 -0.034 0.000 2.239 63 A HA 0.091 4.411 4.320 -0.000 0.000 0.209 63 A C 2.260 179.783 177.584 -0.103 0.000 1.171 63 A CA 1.185 53.186 52.037 -0.060 0.000 0.768 63 A CB -0.801 18.155 19.000 -0.073 0.000 0.790 63 A HN 0.523 nan 8.150 nan 0.000 0.478 64 G N -0.033 108.714 108.800 -0.088 0.000 2.433 64 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 64 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 64 G C 1.721 176.603 174.900 -0.030 0.000 1.186 64 G CA 1.709 46.767 45.100 -0.070 0.000 0.779 64 G HN 0.724 nan 8.290 nan 0.000 0.543 65 K N 0.145 120.538 120.400 -0.012 0.000 2.211 65 K HA 0.219 4.539 4.320 -0.000 0.000 0.203 65 K C 2.460 179.053 176.600 -0.011 0.000 1.050 65 K CA 1.303 57.594 56.287 0.006 0.000 0.945 65 K CB -0.748 31.756 32.500 0.007 0.000 0.732 65 K HN 0.297 nan 8.250 nan 0.000 0.451 66 I N 0.451 120.997 120.570 -0.039 0.000 2.315 66 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 66 I C 2.444 178.519 176.117 -0.069 0.000 1.117 66 I CA 0.905 62.172 61.300 -0.055 0.000 1.404 66 I CB -0.669 37.285 38.000 -0.077 0.000 1.071 66 I HN 0.472 nan 8.210 nan 0.000 0.419 67 L N 0.120 121.277 121.223 -0.109 0.000 2.005 67 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 67 L C 2.635 179.515 176.870 0.017 0.000 1.072 67 L CA 1.643 56.381 54.840 -0.170 0.000 0.744 67 L CB -0.844 40.926 42.059 -0.482 0.000 0.895 67 L HN 0.171 nan 8.230 nan 0.000 0.433 68 V N 0.020 120.013 119.914 0.132 0.000 2.317 68 V HA -0.380 3.740 4.120 -0.000 0.000 0.251 68 V C 2.139 178.297 176.094 0.106 0.000 1.065 68 V CA 2.412 64.857 62.300 0.243 0.000 1.049 68 V CB -0.455 31.470 31.823 0.170 0.000 0.651 68 V HN 0.553 nan 8.190 nan 0.000 0.450 69 D N -0.355 120.065 120.400 0.033 0.000 2.123 69 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 69 D C 2.073 178.333 176.300 -0.067 0.000 0.992 69 D CA 1.781 55.773 54.000 -0.014 0.000 0.833 69 D CB -0.324 40.461 40.800 -0.025 0.000 0.954 69 D HN 0.491 nan 8.370 nan 0.000 0.455 70 K N 1.231 121.587 120.400 -0.074 0.000 2.020 70 K HA -0.151 4.168 4.320 -0.000 0.000 0.212 70 K C 2.160 178.554 176.600 -0.344 0.000 1.050 70 K CA 0.971 57.149 56.287 -0.181 0.000 0.929 70 K CB -0.804 31.650 32.500 -0.077 0.000 0.714 70 K HN 0.190 nan 8.250 nan 0.000 0.443 71 L N 0.674 121.871 121.223 -0.043 0.000 1.943 71 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 71 L C 1.816 178.646 176.870 -0.066 0.000 1.074 71 L CA 2.103 56.969 54.840 0.042 0.000 0.759 71 L CB -0.782 41.413 42.059 0.226 0.000 0.888 71 L HN 0.301 nan 8.230 nan 0.000 0.433 72 N N 0.314 118.999 118.700 -0.024 0.000 2.096 72 N HA -0.247 4.493 4.740 -0.000 0.000 0.195 72 N C 1.957 177.443 175.510 -0.041 0.000 1.017 72 N CA 1.752 54.790 53.050 -0.019 0.000 0.870 72 N CB -0.697 37.784 38.487 -0.009 0.000 1.024 72 N HN 0.658 nan 8.380 nan 0.000 0.434 73 S N -0.675 114.939 115.700 -0.144 0.000 2.571 73 S HA -0.122 4.348 4.470 -0.000 0.000 0.245 73 S C 1.005 175.589 174.600 -0.026 0.000 0.976 73 S CA 0.606 58.722 58.200 -0.140 0.000 0.954 73 S CB -0.396 62.661 63.200 -0.238 0.000 0.756 73 S HN 0.307 nan 8.310 nan 0.000 0.535 74 Y N 1.145 121.493 120.300 0.080 0.000 2.467 74 Y HA 0.411 4.961 4.550 -0.000 0.000 0.250 74 Y C 1.830 177.782 175.900 0.087 0.000 1.155 74 Y CA -1.188 56.977 58.100 0.108 0.000 1.249 74 Y CB -0.439 38.097 38.460 0.127 0.000 1.146 74 Y HN 0.290 nan 8.280 nan 0.000 0.524 75 K N 0.887 121.395 120.400 0.181 0.000 2.137 75 K HA -0.286 4.034 4.320 -0.000 0.000 0.216 75 K C 0.370 177.038 176.600 0.113 0.000 1.052 75 K CA 2.481 58.833 56.287 0.107 0.000 0.939 75 K CB -0.199 32.338 32.500 0.062 0.000 0.724 75 K HN 0.186 nan 8.250 nan 0.000 0.465 76 D N 0.140 120.617 120.400 0.129 0.000 2.332 76 D HA -0.029 4.611 4.640 -0.000 0.000 0.244 76 D C 0.526 176.912 176.300 0.144 0.000 1.136 76 D CA 0.675 54.741 54.000 0.110 0.000 0.884 76 D CB 0.349 41.205 40.800 0.093 0.000 0.906 76 D HN 0.495 nan 8.370 nan 0.000 0.520 77 E N -0.772 119.554 120.200 0.211 0.000 2.541 77 E HA 0.160 4.510 4.350 -0.000 0.000 0.219 77 E C 0.415 177.248 176.600 0.387 0.000 0.922 77 E CA -0.148 56.438 56.400 0.310 0.000 1.095 77 E CB 0.771 30.711 29.700 0.400 0.000 1.112 77 E HN 0.155 nan 8.360 nan 0.000 0.516 78 M N 1.452 121.195 119.600 0.238 0.000 2.242 78 M HA 0.221 4.701 4.480 -0.000 0.000 0.344 78 M C 0.046 176.398 176.300 0.086 0.000 1.140 78 M CA 0.261 55.677 55.300 0.193 0.000 1.160 78 M CB 1.087 33.733 32.600 0.077 0.000 1.491 78 M HN -0.077 nan 8.290 nan 0.000 0.459 79 I N 3.632 124.241 120.570 0.066 0.000 2.276 79 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 79 I C -0.503 175.572 176.117 -0.071 0.000 1.109 79 I CA -0.653 60.597 61.300 -0.083 0.000 1.229 79 I CB 0.061 37.949 38.000 -0.187 0.000 1.452 79 I HN 0.350 nan 8.210 nan 0.000 0.497 80 V N 6.317 126.127 119.914 -0.172 0.000 2.732 80 V HA 0.097 4.217 4.120 -0.000 0.000 0.297 80 V C -0.513 175.356 176.094 -0.376 0.000 1.060 80 V CA -0.174 62.017 62.300 -0.181 0.000 1.038 80 V CB 0.698 32.453 31.823 -0.114 0.000 1.003 80 V HN 0.447 nan 8.190 nan 0.000 0.481 81 Y N 3.420 123.645 120.300 -0.125 0.000 2.584 81 Y HA 0.375 4.925 4.550 0.000 0.000 0.358 81 Y C -2.347 173.500 175.900 -0.089 0.000 1.028 81 Y CA -2.270 55.768 58.100 -0.103 0.000 1.148 81 Y CB 0.853 39.222 38.460 -0.152 0.000 1.126 81 Y HN 0.542 nan 8.280 nan 0.000 0.658 82 P HA 0.091 nan 4.420 nan 0.000 0.270 82 P C -0.364 176.952 177.300 0.026 0.000 1.221 82 P CA 0.099 63.203 63.100 0.007 0.000 0.788 82 P CB 0.886 32.578 31.700 -0.013 0.000 0.904 83 A N 0.501 123.330 122.820 0.015 0.000 2.355 83 A HA 0.582 4.902 4.320 -0.000 0.000 0.324 83 A C 1.430 179.018 177.584 0.007 0.000 1.117 83 A CA 0.036 52.084 52.037 0.019 0.000 0.785 83 A CB 0.547 19.561 19.000 0.022 0.000 1.254 83 A HN 0.459 nan 8.150 nan 0.000 0.453 84 K N 1.231 121.636 120.400 0.007 0.000 2.017 84 K HA -0.245 4.075 4.320 -0.000 0.000 0.229 84 K C 0.569 177.165 176.600 -0.006 0.000 1.004 84 K CA 2.609 58.897 56.287 0.001 0.000 0.991 84 K CB -0.809 31.690 32.500 -0.001 0.000 0.773 84 K HN 0.920 nan 8.250 nan 0.000 0.453 85 N N 0.694 119.387 118.700 -0.013 0.000 2.571 85 N HA 0.143 4.883 4.740 -0.000 0.000 0.286 85 N C -1.590 173.899 175.510 -0.034 0.000 1.138 85 N CA -0.083 52.953 53.050 -0.022 0.000 0.859 85 N CB 1.354 39.827 38.487 -0.023 0.000 1.414 85 N HN 0.701 nan 8.380 nan 0.000 0.529 86 E N 1.286 121.464 120.200 -0.036 0.000 2.437 86 E HA 0.040 4.390 4.350 -0.000 0.000 0.263 86 E C -0.106 176.428 176.600 -0.110 0.000 1.030 86 E CA 0.281 56.649 56.400 -0.054 0.000 0.934 86 E CB 1.228 30.907 29.700 -0.034 0.000 0.943 86 E HN 0.433 nan 8.360 nan 0.000 0.444 87 K N 0.844 121.121 120.400 -0.205 0.000 2.464 87 K HA 0.158 4.478 4.320 -0.000 0.000 0.206 87 K C -0.303 175.886 176.600 -0.686 0.000 1.186 87 K CA -0.171 55.860 56.287 -0.427 0.000 0.990 87 K CB 0.596 32.788 32.500 -0.513 0.000 1.003 87 K HN 0.505 nan 8.250 nan 0.000 0.562 88 H N -0.688 118.378 119.070 -0.007 0.000 3.012 88 H HA 0.352 4.907 4.556 -0.000 0.000 0.367 88 H C -1.234 174.080 175.328 -0.022 0.000 1.211 88 H CA -0.832 55.209 56.048 -0.012 0.000 1.139 88 H CB 2.218 31.977 29.762 -0.006 0.000 1.838 88 H HN -0.309 nan 8.280 nan 0.000 0.550 89 V N 2.562 122.537 119.914 0.102 0.000 2.538 89 V HA 0.142 4.262 4.120 -0.000 0.000 0.265 89 V C -0.058 176.028 176.094 -0.013 0.000 0.977 89 V CA -0.783 61.529 62.300 0.021 0.000 0.852 89 V CB 1.286 33.111 31.823 0.004 0.000 1.058 89 V HN 0.558 nan 8.190 nan 0.000 0.462 90 V N 1.162 121.047 119.914 -0.048 0.000 2.472 90 V HA 0.756 4.876 4.120 -0.000 0.000 0.290 90 V C 0.167 176.176 176.094 -0.141 0.000 1.037 90 V CA -0.089 62.157 62.300 -0.090 0.000 0.908 90 V CB 1.680 33.442 31.823 -0.102 0.000 0.985 90 V HN 0.607 nan 8.190 nan 0.000 0.454 91 T N 4.733 119.198 114.554 -0.149 0.000 2.767 91 T HA 0.606 4.956 4.350 -0.000 0.000 0.288 91 T C -0.208 174.371 174.700 -0.203 0.000 0.963 91 T CA -0.256 61.722 62.100 -0.203 0.000 1.019 91 T CB 1.248 69.972 68.868 -0.240 0.000 0.923 91 T HN 0.715 nan 8.240 nan 0.000 0.468 92 V N 4.170 123.974 119.914 -0.184 0.000 2.459 92 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 92 V C -0.619 175.473 176.094 -0.005 0.000 1.029 92 V CA -0.939 61.342 62.300 -0.032 0.000 0.874 92 V CB 1.148 33.002 31.823 0.052 0.000 0.985 92 V HN 0.776 nan 8.190 nan 0.000 0.438 93 F N 5.291 125.265 119.950 0.041 0.000 2.411 93 F HA 0.597 5.124 4.527 -0.000 0.000 0.355 93 F C 0.316 176.194 175.800 0.130 0.000 1.117 93 F CA 0.018 58.055 58.000 0.062 0.000 1.139 93 F CB 1.157 40.077 39.000 -0.135 0.000 1.120 93 F HN 0.346 nan 8.300 nan 0.000 0.493 94 M N 3.677 123.478 119.600 0.335 0.000 2.619 94 M HA 0.432 4.912 4.480 -0.000 0.000 0.297 94 M C -2.101 174.350 176.300 0.252 0.000 1.229 94 M CA -0.533 54.924 55.300 0.261 0.000 0.860 94 M CB 2.461 35.154 32.600 0.156 0.000 1.741 94 M HN 0.506 nan 8.290 nan 0.000 0.462 95 D N 2.375 122.899 120.400 0.206 0.000 2.619 95 D HA 0.371 5.011 4.640 -0.000 0.000 0.241 95 D C 0.728 177.105 176.300 0.128 0.000 1.087 95 D CA -0.433 53.675 54.000 0.179 0.000 0.851 95 D CB 1.635 42.556 40.800 0.202 0.000 1.474 95 D HN 0.768 nan 8.370 nan 0.000 0.478 96 I N 0.098 120.736 120.570 0.113 0.000 3.111 96 I HA 0.017 4.187 4.170 -0.000 0.000 0.272 96 I C 1.133 177.278 176.117 0.046 0.000 1.268 96 I CA 0.533 61.876 61.300 0.073 0.000 1.467 96 I CB -0.278 37.769 38.000 0.077 0.000 1.087 96 I HN 0.223 nan 8.210 nan 0.000 0.467 97 T N -1.407 113.182 114.554 0.058 0.000 3.258 97 T HA 0.299 4.649 4.350 -0.000 0.000 0.263 97 T C 0.094 174.831 174.700 0.062 0.000 0.983 97 T CA -0.511 61.613 62.100 0.040 0.000 0.907 97 T CB -0.844 68.046 68.868 0.037 0.000 1.096 97 T HN 0.464 nan 8.240 nan 0.000 0.556 98 C N 1.817 121.168 119.300 0.084 0.000 2.322 98 C HA 0.477 4.937 4.460 -0.000 0.000 0.324 98 C C 1.782 176.839 174.990 0.112 0.000 1.249 98 C CA -0.766 58.322 59.018 0.116 0.000 1.453 98 C CB -0.198 27.629 27.740 0.146 0.000 2.145 98 C HN 0.767 nan 8.230 nan 0.000 0.466 99 H N 2.727 121.787 119.070 -0.017 0.000 2.321 99 H HA -0.204 4.352 4.556 -0.000 0.000 0.295 99 H C 0.688 175.916 175.328 -0.166 0.000 1.102 99 H CA 2.762 58.737 56.048 -0.121 0.000 1.266 99 H CB 0.010 29.619 29.762 -0.254 0.000 1.363 99 H HN 0.904 nan 8.280 nan 0.000 0.492 100 Y N -0.100 120.082 120.300 -0.198 0.000 2.395 100 Y HA -0.108 4.442 4.550 -0.000 0.000 0.293 100 Y C 3.154 178.886 175.900 -0.281 0.000 1.123 100 Y CA 0.913 58.765 58.100 -0.414 0.000 1.227 100 Y CB -0.343 37.961 38.460 -0.261 0.000 1.012 100 Y HN 0.310 nan 8.280 nan 0.000 0.552 101 C N -1.232 118.104 119.300 0.061 0.000 2.446 101 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 101 C C 2.617 177.630 174.990 0.039 0.000 1.275 101 C CA 1.418 60.488 59.018 0.087 0.000 1.727 101 C CB -1.287 26.518 27.740 0.108 0.000 2.010 101 C HN 0.617 nan 8.230 nan 0.000 0.486 102 H N 0.904 119.921 119.070 -0.088 0.000 2.267 102 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 102 H C 1.976 177.245 175.328 -0.098 0.000 1.080 102 H CA 2.110 58.095 56.048 -0.105 0.000 1.278 102 H CB -0.564 29.117 29.762 -0.135 0.000 1.365 102 H HN 0.234 nan 8.280 nan 0.000 0.489 103 L N 0.195 121.211 121.223 -0.344 0.000 2.013 103 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 103 L C 2.393 179.174 176.870 -0.148 0.000 1.073 103 L CA 1.910 56.531 54.840 -0.366 0.000 0.753 103 L CB -1.121 40.599 42.059 -0.564 0.000 0.890 103 L HN 0.533 nan 8.230 nan 0.000 0.432 104 L N -1.034 120.154 121.223 -0.059 0.000 2.043 104 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 104 L C 2.533 179.516 176.870 0.187 0.000 1.075 104 L CA 2.213 57.211 54.840 0.263 0.000 0.752 104 L CB -1.570 40.648 42.059 0.264 0.000 0.891 104 L HN 0.519 nan 8.230 nan 0.000 0.432 105 H N 0.075 119.125 119.070 -0.034 0.000 2.389 105 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 105 H C 1.872 177.120 175.328 -0.133 0.000 1.081 105 H CA 1.833 57.830 56.048 -0.086 0.000 1.345 105 H CB 0.131 29.792 29.762 -0.167 0.000 1.393 105 H HN 0.590 nan 8.280 nan 0.000 0.520 106 Q N 0.053 119.823 119.800 -0.051 0.000 2.561 106 Q HA -0.096 4.244 4.340 -0.000 0.000 0.217 106 Q C 0.661 176.653 176.000 -0.013 0.000 0.980 106 Q CA 0.687 56.450 55.803 -0.066 0.000 0.927 106 Q CB 0.196 28.836 28.738 -0.163 0.000 0.980 106 Q HN 0.627 nan 8.270 nan 0.000 0.525 107 Q N -0.752 119.076 119.800 0.046 0.000 2.110 107 Q HA 0.110 4.450 4.340 -0.000 0.000 0.232 107 Q C 0.851 176.941 176.000 0.151 0.000 0.810 107 Q CA -0.340 55.501 55.803 0.064 0.000 1.083 107 Q CB 0.733 29.498 28.738 0.045 0.000 1.193 107 Q HN 0.170 nan 8.270 nan 0.000 0.471 108 L N 1.161 122.406 121.223 0.037 0.000 2.079 108 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 108 L C 2.769 179.664 176.870 0.041 0.000 1.081 108 L CA 2.505 57.338 54.840 -0.013 0.000 0.752 108 L CB -1.340 40.504 42.059 -0.359 0.000 0.896 108 L HN 0.379 nan 8.230 nan 0.000 0.433 109 K N -0.026 120.376 120.400 0.003 0.000 2.032 109 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 109 K C 2.050 178.647 176.600 -0.005 0.000 1.048 109 K CA 1.846 58.137 56.287 0.007 0.000 0.927 109 K CB -0.806 31.693 32.500 -0.001 0.000 0.712 109 K HN 0.343 nan 8.250 nan 0.000 0.441 110 E N -0.502 119.670 120.200 -0.048 0.000 2.028 110 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 110 E C 2.006 178.531 176.600 -0.125 0.000 0.988 110 E CA 1.569 57.895 56.400 -0.124 0.000 0.799 110 E CB -0.489 29.070 29.700 -0.235 0.000 0.755 110 E HN 0.741 nan 8.360 nan 0.000 0.447 111 Y N 0.967 121.246 120.300 -0.035 0.000 2.165 111 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 111 Y C 2.178 178.064 175.900 -0.023 0.000 1.155 111 Y CA 1.183 59.263 58.100 -0.033 0.000 1.164 111 Y CB -0.311 38.114 38.460 -0.058 0.000 0.978 111 Y HN 0.069 nan 8.280 nan 0.000 0.513 112 N N 0.114 118.892 118.700 0.130 0.000 2.069 112 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 112 N C 1.101 176.637 175.510 0.042 0.000 1.031 112 N CA 1.592 54.685 53.050 0.071 0.000 0.852 112 N CB -0.472 38.047 38.487 0.054 0.000 1.018 112 N HN 0.359 nan 8.380 nan 0.000 0.423 113 D N 0.234 120.647 120.400 0.022 0.000 2.378 113 D HA 0.007 4.647 4.640 -0.000 0.000 0.227 113 D C 1.171 177.472 176.300 0.003 0.000 1.012 113 D CA 0.212 54.214 54.000 0.004 0.000 0.905 113 D CB 0.221 41.014 40.800 -0.010 0.000 0.895 113 D HN 0.284 nan 8.370 nan 0.000 0.532 114 L N -0.761 120.473 121.223 0.019 0.000 2.728 114 L HA 0.212 4.552 4.340 -0.000 0.000 0.238 114 L C 1.063 177.968 176.870 0.060 0.000 1.143 114 L CA -0.029 54.830 54.840 0.031 0.000 0.937 114 L CB 0.454 42.531 42.059 0.030 0.000 1.225 114 L HN 0.028 nan 8.230 nan 0.000 0.507 115 G N 1.295 110.119 108.800 0.040 0.000 2.160 115 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 115 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 115 G C -0.018 174.911 174.900 0.048 0.000 1.022 115 G CA -0.138 44.969 45.100 0.011 0.000 0.741 115 G HN 0.302 nan 8.290 nan 0.000 0.508 116 I N 1.169 121.803 120.570 0.107 0.000 2.382 116 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 116 I C 0.282 176.438 176.117 0.064 0.000 1.002 116 I CA -0.676 60.705 61.300 0.134 0.000 1.135 116 I CB 1.890 40.003 38.000 0.189 0.000 1.288 116 I HN -0.014 nan 8.210 nan 0.000 0.448 117 T N 5.985 120.554 114.554 0.026 0.000 2.737 117 T HA 0.256 4.606 4.350 -0.000 0.000 0.296 117 T C 0.117 174.772 174.700 -0.075 0.000 0.922 117 T CA -0.234 61.858 62.100 -0.013 0.000 1.079 117 T CB 0.775 69.633 68.868 -0.016 0.000 0.892 117 T HN 0.186 nan 8.240 nan 0.000 0.514 118 V N 6.590 126.427 119.914 -0.129 0.000 2.432 118 V HA 0.401 4.521 4.120 -0.000 0.000 0.275 118 V C 0.409 176.325 176.094 -0.297 0.000 1.043 118 V CA -0.625 61.496 62.300 -0.297 0.000 0.925 118 V CB 0.777 32.300 31.823 -0.500 0.000 0.985 118 V HN 0.729 nan 8.190 nan 0.000 0.466 119 R N 4.454 124.771 120.500 -0.305 0.000 2.409 119 R HA 0.502 4.842 4.340 -0.000 0.000 0.313 119 R C -1.629 174.555 176.300 -0.192 0.000 0.953 119 R CA -0.702 55.276 56.100 -0.204 0.000 0.849 119 R CB 1.372 31.601 30.300 -0.118 0.000 1.171 119 R HN 0.551 nan 8.270 nan 0.000 0.458 120 Y N 2.604 122.950 120.300 0.076 0.000 2.308 120 Y HA 0.385 4.935 4.550 -0.000 0.000 0.329 120 Y C 0.484 176.522 175.900 0.231 0.000 1.111 120 Y CA -0.515 57.677 58.100 0.153 0.000 1.179 120 Y CB 1.013 39.663 38.460 0.316 0.000 1.201 120 Y HN 0.325 nan 8.280 nan 0.000 0.483 121 L N 2.234 123.580 121.223 0.206 0.000 2.341 121 L HA 0.824 5.164 4.340 -0.000 0.000 0.267 121 L C -0.250 176.591 176.870 -0.049 0.000 1.009 121 L CA -1.331 53.399 54.840 -0.183 0.000 0.819 121 L CB 1.927 43.458 42.059 -0.879 0.000 1.323 121 L HN 0.715 nan 8.230 nan 0.000 0.425 122 A N 1.477 124.090 122.820 -0.346 0.000 2.304 122 A HA 0.609 4.929 4.320 -0.000 0.000 0.301 122 A C -1.074 176.577 177.584 0.112 0.000 1.132 122 A CA -0.059 51.648 52.037 -0.549 0.000 0.819 122 A CB 0.512 18.736 19.000 -1.293 0.000 1.094 122 A HN 0.549 nan 8.150 nan 0.000 0.492 123 F N 3.387 123.353 119.950 0.027 0.000 2.971 123 F HA 0.352 4.879 4.527 -0.000 0.000 0.373 123 F C -2.503 173.415 175.800 0.196 0.000 1.288 123 F CA -2.054 56.063 58.000 0.195 0.000 1.204 123 F CB 1.984 41.117 39.000 0.222 0.000 1.852 123 F HN 0.333 nan 8.300 nan 0.000 0.624 124 P HA 0.170 nan 4.420 nan 0.000 0.273 124 P C 0.340 177.597 177.300 -0.072 0.000 1.319 124 P CA 0.092 63.161 63.100 -0.052 0.000 0.885 124 P CB 0.841 32.464 31.700 -0.127 0.000 1.015 125 R N 3.467 123.999 120.500 0.052 0.000 2.080 125 R HA -0.112 4.228 4.340 -0.000 0.000 0.236 125 R C 1.625 177.959 176.300 0.057 0.000 1.137 125 R CA 1.786 57.961 56.100 0.126 0.000 0.943 125 R CB -0.789 29.642 30.300 0.219 0.000 0.846 125 R HN 0.423 nan 8.270 nan 0.000 0.431 126 A N 1.553 124.383 122.820 0.016 0.000 2.711 126 A HA 0.317 4.637 4.320 -0.000 0.000 0.242 126 A C 0.625 178.156 177.584 -0.089 0.000 1.607 126 A CA 0.534 52.561 52.037 -0.017 0.000 1.370 126 A CB -1.341 17.655 19.000 -0.006 0.000 0.934 126 A HN 0.512 nan 8.150 nan 0.000 0.628 127 G N -0.306 108.393 108.800 -0.169 0.000 2.907 127 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.242 127 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.242 127 G C 0.403 175.117 174.900 -0.309 0.000 1.448 127 G CA 0.070 44.981 45.100 -0.314 0.000 0.911 127 G HN 0.540 nan 8.290 nan 0.000 0.553 128 M N 0.648 120.046 119.600 -0.336 0.000 2.608 128 M HA 0.176 4.655 4.480 -0.000 0.000 0.224 128 M C 0.937 177.143 176.300 -0.156 0.000 1.204 128 M CA 0.148 55.297 55.300 -0.251 0.000 0.984 128 M CB -0.948 31.496 32.600 -0.261 0.000 1.691 128 M HN 0.455 nan 8.290 nan 0.000 0.469 129 N N 3.541 122.162 118.700 -0.132 0.000 2.914 129 N HA 0.163 4.903 4.740 -0.000 0.000 0.304 129 N C -1.344 174.127 175.510 -0.065 0.000 1.727 129 N CA -0.186 52.811 53.050 -0.089 0.000 0.986 129 N CB 0.320 38.760 38.487 -0.080 0.000 1.297 129 N HN 0.356 nan 8.380 nan 0.000 0.490 130 N N -1.107 117.557 118.700 -0.059 0.000 3.322 130 N HA -0.027 4.713 4.740 -0.000 0.000 0.233 130 N C 0.133 175.624 175.510 -0.032 0.000 1.399 130 N CA -0.524 52.502 53.050 -0.040 0.000 0.894 130 N CB 0.753 39.218 38.487 -0.036 0.000 1.440 130 N HN 0.035 nan 8.380 nan 0.000 0.503 131 Q N 0.092 119.879 119.800 -0.020 0.000 2.156 131 Q HA -0.196 4.144 4.340 -0.000 0.000 0.211 131 Q C 0.818 176.814 176.000 -0.007 0.000 0.995 131 Q CA 3.057 58.852 55.803 -0.012 0.000 0.877 131 Q CB -0.250 28.483 28.738 -0.008 0.000 0.920 131 Q HN 0.766 nan 8.270 nan 0.000 0.416 132 T N 0.060 114.609 114.554 -0.008 0.000 2.746 132 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 132 T C 1.646 176.344 174.700 -0.004 0.000 1.039 132 T CA 1.262 63.363 62.100 0.001 0.000 1.142 132 T CB -0.272 68.597 68.868 0.001 0.000 0.866 132 T HN 0.475 nan 8.240 nan 0.000 0.444 133 A N 1.444 124.245 122.820 -0.032 0.000 2.014 133 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 133 A C 2.233 179.793 177.584 -0.040 0.000 1.163 133 A CA 0.874 52.875 52.037 -0.059 0.000 0.652 133 A CB -0.154 18.783 19.000 -0.106 0.000 0.808 133 A HN 0.299 nan 8.150 nan 0.000 0.449 134 K N -0.067 120.319 120.400 -0.023 0.000 2.167 134 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 134 K C 1.919 178.532 176.600 0.021 0.000 1.052 134 K CA 1.105 57.387 56.287 -0.009 0.000 0.956 134 K CB -0.245 32.248 32.500 -0.011 0.000 0.735 134 K HN 0.665 nan 8.250 nan 0.000 0.451 135 Q N 0.394 120.213 119.800 0.032 0.000 2.123 135 Q HA 0.050 4.390 4.340 -0.000 0.000 0.199 135 Q C 2.130 178.196 176.000 0.110 0.000 0.966 135 Q CA 1.066 56.904 55.803 0.057 0.000 0.845 135 Q CB -0.113 28.654 28.738 0.048 0.000 0.907 135 Q HN 0.258 nan 8.270 nan 0.000 0.439 136 M N 0.194 119.869 119.600 0.124 0.000 2.319 136 M HA -0.124 4.356 4.480 -0.000 0.000 0.265 136 M C 1.960 178.425 176.300 0.276 0.000 1.068 136 M CA 0.893 56.344 55.300 0.251 0.000 1.118 136 M CB 0.058 32.737 32.600 0.133 0.000 1.395 136 M HN 0.120 nan 8.290 nan 0.000 0.435 137 E N 0.637 120.907 120.200 0.117 0.000 2.047 137 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 137 E C 2.037 178.723 176.600 0.143 0.000 0.987 137 E CA 1.481 57.937 56.400 0.093 0.000 0.799 137 E CB -0.088 29.621 29.700 0.014 0.000 0.752 137 E HN 0.448 nan 8.360 nan 0.000 0.449 138 A N 1.305 124.192 122.820 0.112 0.000 1.865 138 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 138 A C 2.374 180.033 177.584 0.124 0.000 1.191 138 A CA 1.621 53.715 52.037 0.096 0.000 0.623 138 A CB -0.818 18.224 19.000 0.071 0.000 0.826 138 A HN 0.255 nan 8.150 nan 0.000 0.444 139 I N -2.155 118.514 120.570 0.164 0.000 2.163 139 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 139 I C 2.501 178.667 176.117 0.082 0.000 1.085 139 I CA 1.209 62.581 61.300 0.119 0.000 1.347 139 I CB -0.338 37.739 38.000 0.128 0.000 1.044 139 I HN 0.547 nan 8.210 nan 0.000 0.408 140 W N 1.145 122.472 121.300 0.044 0.000 2.595 140 W HA -0.091 4.569 4.660 -0.000 0.000 0.257 140 W C 2.192 178.733 176.519 0.036 0.000 1.267 140 W CA 1.685 59.063 57.345 0.055 0.000 1.300 140 W CB -0.116 29.375 29.460 0.053 0.000 1.120 140 W HN 0.311 nan 8.180 nan 0.000 0.618 141 T N -3.492 111.171 114.554 0.182 0.000 3.044 141 T HA 0.454 4.804 4.350 -0.000 0.000 0.260 141 T C 0.899 175.634 174.700 0.059 0.000 1.019 141 T CA 0.198 62.360 62.100 0.104 0.000 0.921 141 T CB 0.022 68.939 68.868 0.083 0.000 1.053 141 T HN -0.064 nan 8.240 nan 0.000 0.533 142 A N 2.003 124.853 122.820 0.051 0.000 2.339 142 A HA 0.307 4.627 4.320 -0.000 0.000 0.272 142 A C 1.573 179.167 177.584 0.016 0.000 1.182 142 A CA 0.054 52.111 52.037 0.034 0.000 0.819 142 A CB 0.123 19.148 19.000 0.040 0.000 1.115 142 A HN 0.364 nan 8.150 nan 0.000 0.512 143 K N -1.108 119.296 120.400 0.006 0.000 2.296 143 K HA -0.038 4.282 4.320 -0.000 0.000 0.200 143 K C -0.429 176.160 176.600 -0.019 0.000 1.048 143 K CA 1.141 57.422 56.287 -0.011 0.000 0.966 143 K CB 0.223 32.706 32.500 -0.028 0.000 0.754 143 K HN 0.667 nan 8.250 nan 0.000 0.466 144 D N -0.637 119.758 120.400 -0.008 0.000 2.527 144 D HA 0.134 4.774 4.640 -0.000 0.000 0.242 144 D C -2.392 173.920 176.300 0.019 0.000 1.285 144 D CA -1.751 52.246 54.000 -0.004 0.000 0.886 144 D CB 1.359 42.154 40.800 -0.008 0.000 1.402 144 D HN -0.227 nan 8.370 nan 0.000 0.528 145 P HA -0.172 nan 4.420 nan 0.000 0.217 145 P C 1.669 178.903 177.300 -0.109 0.000 1.148 145 P CA 0.704 63.734 63.100 -0.116 0.000 0.834 145 P CB 0.562 32.134 31.700 -0.213 0.000 0.783 146 V N -1.458 118.403 119.914 -0.088 0.000 2.343 146 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 146 V C 2.101 178.238 176.094 0.072 0.000 1.051 146 V CA 1.732 63.989 62.300 -0.072 0.000 1.036 146 V CB -1.155 30.568 31.823 -0.167 0.000 0.654 146 V HN 0.055 nan 8.190 nan 0.000 0.451 147 F N 1.169 121.100 119.950 -0.033 0.000 2.113 147 F HA -0.052 4.475 4.527 0.000 0.000 0.297 147 F C 2.325 178.120 175.800 -0.007 0.000 1.103 147 F CA 1.376 59.374 58.000 -0.003 0.000 1.248 147 F CB -0.474 38.519 39.000 -0.012 0.000 0.999 147 F HN 0.066 nan 8.300 nan 0.000 0.475 148 A N 0.331 123.261 122.820 0.184 0.000 1.883 148 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 148 A C 2.092 179.645 177.584 -0.052 0.000 1.186 148 A CA 1.999 54.081 52.037 0.075 0.000 0.624 148 A CB -1.290 17.747 19.000 0.062 0.000 0.822 148 A HN 0.508 nan 8.150 nan 0.000 0.444 149 L N 0.144 121.320 121.223 -0.079 0.000 2.044 149 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 149 L C 1.870 178.673 176.870 -0.112 0.000 1.075 149 L CA 2.132 56.907 54.840 -0.108 0.000 0.747 149 L CB -0.784 41.208 42.059 -0.113 0.000 0.903 149 L HN 0.310 nan 8.230 nan 0.000 0.435 150 N N 0.029 118.705 118.700 -0.040 0.000 2.094 150 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 150 N C 1.739 177.128 175.510 -0.201 0.000 1.023 150 N CA 1.481 54.491 53.050 -0.067 0.000 0.857 150 N CB -0.217 38.265 38.487 -0.008 0.000 1.013 150 N HN 0.449 nan 8.380 nan 0.000 0.426 151 E N 0.693 120.722 120.200 -0.285 0.000 2.107 151 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 151 E C 1.904 178.413 176.600 -0.152 0.000 0.982 151 E CA 0.608 56.849 56.400 -0.265 0.000 0.809 151 E CB -0.244 29.246 29.700 -0.351 0.000 0.756 151 E HN 0.319 nan 8.360 nan 0.000 0.459 152 A N 1.705 124.450 122.820 -0.125 0.000 1.933 152 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 152 A C 1.952 179.478 177.584 -0.098 0.000 1.175 152 A CA 1.245 53.233 52.037 -0.082 0.000 0.628 152 A CB -0.246 18.724 19.000 -0.051 0.000 0.814 152 A HN 0.053 nan 8.150 nan 0.000 0.444 153 E N 0.034 120.139 120.200 -0.159 0.000 2.274 153 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 153 E C 1.398 177.971 176.600 -0.043 0.000 0.996 153 E CA 0.830 57.148 56.400 -0.138 0.000 0.840 153 E CB -0.147 29.309 29.700 -0.406 0.000 0.772 153 E HN 0.645 nan 8.360 nan 0.000 0.491 154 K N -0.665 119.690 120.400 -0.075 0.000 2.444 154 K HA 0.101 4.421 4.320 -0.000 0.000 0.193 154 K C 0.995 177.563 176.600 -0.052 0.000 1.024 154 K CA 0.497 56.758 56.287 -0.043 0.000 1.077 154 K CB 0.691 33.154 32.500 -0.062 0.000 0.833 154 K HN 0.188 nan 8.250 nan 0.000 0.517 155 G N 1.388 110.149 108.800 -0.064 0.000 2.218 155 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 155 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 155 G C -0.328 174.545 174.900 -0.044 0.000 0.994 155 G CA -0.582 44.483 45.100 -0.058 0.000 0.637 155 G HN 0.221 nan 8.290 nan 0.000 0.505 156 N N 1.657 120.328 118.700 -0.049 0.000 2.663 156 N HA 0.411 5.151 4.740 -0.000 0.000 0.250 156 N C 0.497 175.993 175.510 -0.024 0.000 1.129 156 N CA 0.201 53.231 53.050 -0.034 0.000 0.995 156 N CB 0.648 39.110 38.487 -0.040 0.000 1.324 156 N HN 0.442 nan 8.380 nan 0.000 0.512 157 L N 2.340 123.556 121.223 -0.012 0.000 2.436 157 L HA 0.335 4.675 4.340 -0.000 0.000 0.265 157 L C -1.422 175.457 176.870 0.014 0.000 1.168 157 L CA -1.566 53.274 54.840 0.001 0.000 0.815 157 L CB 0.219 42.280 42.059 0.003 0.000 1.109 157 L HN 0.190 nan 8.230 nan 0.000 0.462 158 P HA 0.116 nan 4.420 nan 0.000 0.271 158 P C 0.035 177.350 177.300 0.026 0.000 1.216 158 P CA -0.167 62.954 63.100 0.034 0.000 0.771 158 P CB 0.981 32.708 31.700 0.045 0.000 0.864 159 K N 3.142 123.556 120.400 0.024 0.000 2.001 159 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 159 K C 1.217 177.827 176.600 0.016 0.000 1.048 159 K CA 1.859 58.156 56.287 0.017 0.000 0.932 159 K CB -1.202 31.308 32.500 0.017 0.000 0.715 159 K HN 0.805 nan 8.250 nan 0.000 0.437 160 E N -1.016 119.195 120.200 0.019 0.000 3.056 160 E HA 0.496 4.846 4.350 -0.000 0.000 0.275 160 E C -0.052 176.559 176.600 0.018 0.000 1.468 160 E CA -0.303 56.107 56.400 0.016 0.000 1.219 160 E CB 0.461 30.171 29.700 0.016 0.000 1.119 160 E HN 0.179 nan 8.360 nan 0.000 0.710 161 V N -1.181 118.742 119.914 0.016 0.000 3.088 161 V HA 0.240 4.360 4.120 -0.000 0.000 0.272 161 V C -1.239 174.862 176.094 0.012 0.000 1.611 161 V CA -0.977 61.333 62.300 0.017 0.000 0.990 161 V CB 2.140 33.969 31.823 0.011 0.000 1.234 161 V HN 0.687 nan 8.190 nan 0.000 0.453 162 K N 0.799 121.207 120.400 0.014 0.000 2.280 162 K HA 0.744 5.064 4.320 -0.000 0.000 0.234 162 K C -0.771 175.825 176.600 -0.007 0.000 1.028 162 K CA -0.787 55.504 56.287 0.006 0.000 0.882 162 K CB 1.745 34.253 32.500 0.014 0.000 1.194 162 K HN 0.641 nan 8.250 nan 0.000 0.458 163 T N 3.294 117.839 114.554 -0.016 0.000 2.767 163 T HA 0.237 4.587 4.350 -0.000 0.000 0.288 163 T C -2.515 172.158 174.700 -0.044 0.000 0.963 163 T CA -1.464 60.618 62.100 -0.030 0.000 1.019 163 T CB 1.036 69.886 68.868 -0.029 0.000 0.923 163 T HN 0.238 nan 8.240 nan 0.000 0.468 164 P HA -0.012 nan 4.420 nan 0.000 0.261 164 P C 0.348 177.593 177.300 -0.093 0.000 1.165 164 P CA 0.618 63.662 63.100 -0.093 0.000 0.759 164 P CB 0.458 32.087 31.700 -0.119 0.000 0.772 165 N N 2.365 120.999 118.700 -0.111 0.000 2.707 165 N HA 0.052 4.792 4.740 -0.000 0.000 0.330 165 N C 1.153 176.565 175.510 -0.163 0.000 0.667 165 N CA -0.111 52.875 53.050 -0.107 0.000 1.417 165 N CB -0.267 38.175 38.487 -0.075 0.000 1.416 165 N HN 0.114 nan 8.380 nan 0.000 1.551 166 I N 2.560 123.004 120.570 -0.209 0.000 2.500 166 I HA -0.107 4.063 4.170 -0.000 0.000 0.252 166 I C 2.300 178.050 176.117 -0.611 0.000 1.142 166 I CA 0.881 61.949 61.300 -0.386 0.000 1.451 166 I CB 0.041 37.846 38.000 -0.325 0.000 1.093 166 I HN 0.197 nan 8.210 nan 0.000 0.430 167 V N -0.979 118.683 119.914 -0.421 0.000 2.515 167 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 167 V C 2.410 178.380 176.094 -0.206 0.000 1.058 167 V CA 1.594 63.657 62.300 -0.394 0.000 1.064 167 V CB -0.969 30.678 31.823 -0.293 0.000 0.675 167 V HN 0.359 nan 8.190 nan 0.000 0.461 168 K N 1.045 121.336 120.400 -0.181 0.000 2.025 168 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 168 K C 2.402 179.001 176.600 -0.002 0.000 1.049 168 K CA 1.877 58.105 56.287 -0.098 0.000 0.933 168 K CB -0.228 32.203 32.500 -0.114 0.000 0.714 168 K HN 0.519 nan 8.250 nan 0.000 0.438 169 K N -0.197 120.151 120.400 -0.087 0.000 2.097 169 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 169 K C 1.756 178.421 176.600 0.108 0.000 1.049 169 K CA 1.729 57.996 56.287 -0.033 0.000 0.933 169 K CB -0.115 32.275 32.500 -0.183 0.000 0.717 169 K HN 0.423 nan 8.250 nan 0.000 0.442 170 H N -1.836 117.209 119.070 -0.041 0.000 2.389 170 H HA -0.146 4.410 4.556 0.000 0.000 0.299 170 H C 1.844 177.367 175.328 0.325 0.000 1.081 170 H CA 1.187 57.295 56.048 0.100 0.000 1.345 170 H CB -0.000 29.726 29.762 -0.060 0.000 1.393 170 H HN 0.258 nan 8.280 nan 0.000 0.520 171 Y N 2.127 122.539 120.300 0.186 0.000 2.089 171 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 171 Y C 2.258 178.247 175.900 0.149 0.000 1.139 171 Y CA 1.782 59.917 58.100 0.058 0.000 1.123 171 Y CB -0.058 38.290 38.460 -0.187 0.000 0.980 171 Y HN 0.145 nan 8.280 nan 0.000 0.493 172 E N -0.134 120.264 120.200 0.329 0.000 2.130 172 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 172 E C 2.005 178.720 176.600 0.193 0.000 0.998 172 E CA 1.437 57.975 56.400 0.231 0.000 0.806 172 E CB -0.416 29.406 29.700 0.204 0.000 0.738 172 E HN 0.473 nan 8.360 nan 0.000 0.459 173 L N 0.526 121.927 121.223 0.298 0.000 2.201 173 L HA 0.018 4.358 4.340 -0.000 0.000 0.212 173 L C 2.067 179.136 176.870 0.332 0.000 1.105 173 L CA 1.865 56.930 54.840 0.376 0.000 0.775 173 L CB -0.479 41.940 42.059 0.600 0.000 0.913 173 L HN 0.059 nan 8.230 nan 0.000 0.440 174 G N -0.058 108.834 108.800 0.153 0.000 2.402 174 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 174 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 174 G C 1.589 176.374 174.900 -0.193 0.000 1.162 174 G CA 1.005 45.862 45.100 -0.404 0.000 0.777 174 G HN 0.452 nan 8.290 nan 0.000 0.539 175 I N 0.390 120.927 120.570 -0.055 0.000 2.179 175 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 175 I C 3.003 179.101 176.117 -0.031 0.000 1.088 175 I CA 1.216 62.488 61.300 -0.047 0.000 1.357 175 I CB -0.391 37.595 38.000 -0.024 0.000 1.051 175 I HN 0.251 nan 8.210 nan 0.000 0.409 176 Q N 0.086 119.879 119.800 -0.011 0.000 2.152 176 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 176 Q C 2.140 178.046 176.000 -0.156 0.000 0.985 176 Q CA 1.799 57.555 55.803 -0.079 0.000 0.863 176 Q CB -0.202 28.476 28.738 -0.099 0.000 0.904 176 Q HN 0.433 nan 8.270 nan 0.000 0.422 177 F N -0.804 119.079 119.950 -0.111 0.000 2.558 177 F HA 0.068 4.595 4.527 -0.000 0.000 0.298 177 F C 1.502 177.212 175.800 -0.150 0.000 1.119 177 F CA 1.136 59.059 58.000 -0.128 0.000 1.451 177 F CB 0.357 39.248 39.000 -0.183 0.000 1.091 177 F HN 0.207 nan 8.300 nan 0.000 0.563 178 G N 0.428 109.217 108.800 -0.018 0.000 2.140 178 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.211 178 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.211 178 G C -0.135 174.686 174.900 -0.132 0.000 1.013 178 G CA -0.064 45.004 45.100 -0.054 0.000 0.705 178 G HN 0.108 nan 8.290 nan 0.000 0.508 179 V N 0.111 119.860 119.914 -0.276 0.000 2.521 179 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 179 V C 1.417 177.308 176.094 -0.339 0.000 1.034 179 V CA 0.558 62.565 62.300 -0.487 0.000 1.045 179 V CB 1.106 32.272 31.823 -1.095 0.000 0.974 179 V HN 0.463 nan 8.190 nan 0.000 0.480 180 R N 2.670 123.029 120.500 -0.236 0.000 2.572 180 R HA 0.494 4.834 4.340 -0.000 0.000 0.370 180 R C 0.512 176.791 176.300 -0.035 0.000 1.005 180 R CA 0.228 56.281 56.100 -0.078 0.000 1.146 180 R CB 1.341 31.619 30.300 -0.037 0.000 1.390 180 R HN 0.901 nan 8.270 nan 0.000 0.553 181 G N 0.057 108.781 108.800 -0.126 0.000 2.349 181 G HA2 0.265 4.225 3.960 -0.000 0.000 0.294 181 G HA3 0.265 4.225 3.960 -0.000 0.000 0.294 181 G C -1.235 173.618 174.900 -0.079 0.000 1.380 181 G CA -0.505 44.586 45.100 -0.016 0.000 0.811 181 G HN -0.016 nan 8.290 nan 0.000 0.519 182 T N -0.815 113.767 114.554 0.047 0.000 2.903 182 T HA 0.846 5.196 4.350 -0.000 0.000 0.299 182 T C -3.007 171.769 174.700 0.126 0.000 1.093 182 T CA -1.536 60.608 62.100 0.075 0.000 1.002 182 T CB 2.844 71.809 68.868 0.162 0.000 1.127 182 T HN 0.569 nan 8.240 nan 0.000 0.488 183 P HA 0.493 nan 4.420 nan 0.000 0.276 183 P C -0.896 176.447 177.300 0.072 0.000 1.252 183 P CA -0.547 62.635 63.100 0.136 0.000 0.802 183 P CB 0.813 32.627 31.700 0.189 0.000 1.035 184 S N 0.710 116.450 115.700 0.067 0.000 2.776 184 S HA 0.394 4.864 4.470 -0.000 0.000 0.284 184 S C -0.246 174.392 174.600 0.063 0.000 1.160 184 S CA -0.364 57.842 58.200 0.010 0.000 1.051 184 S CB 0.197 63.326 63.200 -0.119 0.000 1.037 184 S HN 0.233 nan 8.310 nan 0.000 0.485 185 I N 2.967 123.542 120.570 0.009 0.000 2.325 185 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 185 I C -0.230 175.859 176.117 -0.047 0.000 1.019 185 I CA -0.272 61.013 61.300 -0.026 0.000 1.302 185 I CB 1.022 38.988 38.000 -0.057 0.000 1.401 185 I HN 0.281 nan 8.210 nan 0.000 0.485 186 V N 5.932 125.803 119.914 -0.071 0.000 2.350 186 V HA 0.257 4.377 4.120 -0.000 0.000 0.276 186 V C 0.688 176.723 176.094 -0.099 0.000 1.028 186 V CA -0.557 61.667 62.300 -0.125 0.000 0.860 186 V CB 1.288 32.945 31.823 -0.278 0.000 0.990 186 V HN 0.768 nan 8.190 nan 0.000 0.453 187 T N 3.428 117.946 114.554 -0.060 0.000 2.855 187 T HA 0.025 4.375 4.350 -0.000 0.000 0.314 187 T C 1.455 176.143 174.700 -0.020 0.000 1.077 187 T CA 0.537 62.614 62.100 -0.038 0.000 1.095 187 T CB 0.779 69.635 68.868 -0.021 0.000 0.987 187 T HN 1.012 nan 8.240 nan 0.000 0.546 188 S N 0.634 116.331 115.700 -0.005 0.000 2.481 188 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 188 S C 1.624 176.240 174.600 0.027 0.000 0.996 188 S CA 0.970 59.176 58.200 0.011 0.000 0.942 188 S CB -0.447 62.767 63.200 0.024 0.000 0.768 188 S HN 0.870 nan 8.310 nan 0.000 0.520 189 T N -2.359 112.213 114.554 0.030 0.000 3.273 189 T HA 0.557 4.907 4.350 -0.000 0.000 0.254 189 T C 1.412 176.148 174.700 0.060 0.000 1.002 189 T CA 0.295 62.419 62.100 0.040 0.000 0.913 189 T CB -0.356 68.532 68.868 0.032 0.000 1.056 189 T HN 0.874 nan 8.240 nan 0.000 0.576 190 G N 0.891 109.741 108.800 0.082 0.000 2.220 190 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.269 190 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.269 190 G C 0.183 175.187 174.900 0.174 0.000 0.977 190 G CA 0.571 45.769 45.100 0.164 0.000 0.634 190 G HN 0.729 nan 8.290 nan 0.000 0.539 191 E N -0.824 119.429 120.200 0.088 0.000 4.252 191 E HA 0.450 4.800 4.350 -0.000 0.000 0.504 191 E C 0.094 176.734 176.600 0.068 0.000 1.537 191 E CA 0.500 56.943 56.400 0.072 0.000 3.138 191 E CB 0.101 29.819 29.700 0.030 0.000 1.223 191 E HN 0.862 nan 8.360 nan 0.000 0.580 192 L N 0.745 121.985 121.223 0.030 0.000 3.007 192 L HA 0.211 4.551 4.340 -0.000 0.000 0.237 192 L C -1.180 175.682 176.870 -0.012 0.000 0.965 192 L CA 0.290 55.134 54.840 0.007 0.000 1.116 192 L CB 0.469 42.559 42.059 0.052 0.000 1.491 192 L HN 0.477 nan 8.230 nan 0.000 0.565 193 I N 3.151 123.703 120.570 -0.030 0.000 3.862 193 I HA 0.314 4.484 4.170 -0.000 0.000 0.328 193 I C 1.507 177.600 176.117 -0.040 0.000 1.474 193 I CA -0.131 61.147 61.300 -0.036 0.000 1.215 193 I CB -0.150 37.822 38.000 -0.047 0.000 1.183 193 I HN 0.799 nan 8.210 nan 0.000 0.413 194 G N 1.892 110.666 108.800 -0.043 0.000 2.337 194 G HA2 0.265 4.224 3.960 -0.000 0.000 0.265 194 G HA3 0.265 4.224 3.960 -0.000 0.000 0.265 194 G C 0.463 175.338 174.900 -0.043 0.000 0.745 194 G CA 0.728 45.795 45.100 -0.054 0.000 1.005 194 G HN 0.748 nan 8.290 nan 0.000 0.323 195 G N 1.463 110.250 108.800 -0.022 0.000 2.317 195 G HA2 0.354 4.314 3.960 -0.000 0.000 0.445 195 G HA3 0.354 4.314 3.960 -0.000 0.000 0.445 195 G C -0.764 174.157 174.900 0.036 0.000 1.486 195 G CA -0.529 44.565 45.100 -0.010 0.000 0.991 195 G HN 1.262 nan 8.290 nan 0.000 0.660 196 Y N 0.458 120.690 120.300 -0.113 0.000 2.497 196 Y HA 0.686 5.236 4.550 -0.000 0.000 0.334 196 Y C 0.133 176.007 175.900 -0.042 0.000 1.199 196 Y CA -0.477 57.581 58.100 -0.070 0.000 1.425 196 Y CB 0.591 38.959 38.460 -0.152 0.000 1.291 196 Y HN 0.557 nan 8.280 nan 0.000 0.562 197 L N 7.343 128.167 121.223 -0.664 0.000 2.580 197 L HA 0.263 4.603 4.340 -0.000 0.000 0.266 197 L C -0.701 175.791 176.870 -0.629 0.000 0.955 197 L CA -1.115 53.378 54.840 -0.579 0.000 0.886 197 L CB 1.830 43.763 42.059 -0.211 0.000 1.263 197 L HN 0.671 nan 8.230 nan 0.000 0.406 198 K N 2.036 122.025 120.400 -0.686 0.000 2.344 198 K HA 0.152 4.472 4.320 -0.000 0.000 0.260 198 K C -2.197 174.264 176.600 -0.232 0.000 0.988 198 K CA -1.098 54.983 56.287 -0.343 0.000 0.909 198 K CB 0.229 32.613 32.500 -0.195 0.000 0.968 198 K HN 0.099 nan 8.250 nan 0.000 0.505 199 P HA -0.355 nan 4.420 nan 0.000 0.206 199 P C 1.370 178.544 177.300 -0.210 0.000 1.142 199 P CA 2.515 65.255 63.100 -0.600 0.000 0.946 199 P CB -0.227 31.088 31.700 -0.642 0.000 0.777 200 A N -0.314 122.405 122.820 -0.169 0.000 1.873 200 A HA -0.358 3.962 4.320 -0.000 0.000 0.219 200 A C 2.015 179.552 177.584 -0.079 0.000 1.269 200 A CA 3.132 55.111 52.037 -0.097 0.000 0.671 200 A CB -1.994 16.957 19.000 -0.082 0.000 0.842 200 A HN 0.216 nan 8.150 nan 0.000 0.460 201 D N -0.742 119.602 120.400 -0.093 0.000 2.149 201 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 201 D C 1.725 177.978 176.300 -0.079 0.000 1.001 201 D CA 1.487 55.434 54.000 -0.088 0.000 0.849 201 D CB -0.385 40.345 40.800 -0.116 0.000 0.939 201 D HN 0.372 nan 8.370 nan 0.000 0.449 202 L N 0.081 121.269 121.223 -0.059 0.000 2.127 202 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 202 L C 1.832 178.658 176.870 -0.072 0.000 1.089 202 L CA 1.282 56.105 54.840 -0.028 0.000 0.757 202 L CB -0.541 41.589 42.059 0.119 0.000 0.899 202 L HN 0.076 nan 8.230 nan 0.000 0.434 203 L N -0.321 120.866 121.223 -0.060 0.000 1.988 203 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 203 L C 2.698 179.501 176.870 -0.112 0.000 1.071 203 L CA 1.726 56.514 54.840 -0.087 0.000 0.744 203 L CB -0.680 41.377 42.059 -0.005 0.000 0.893 203 L HN 0.221 nan 8.230 nan 0.000 0.433 204 R N -0.303 120.157 120.500 -0.066 0.000 2.122 204 R HA -0.232 4.108 4.340 -0.000 0.000 0.236 204 R C 2.245 178.501 176.300 -0.074 0.000 1.129 204 R CA 1.777 57.844 56.100 -0.054 0.000 0.925 204 R CB -1.172 29.102 30.300 -0.043 0.000 0.850 204 R HN 0.556 nan 8.270 nan 0.000 0.431 205 A N 0.960 123.733 122.820 -0.079 0.000 1.985 205 A HA -0.236 4.084 4.320 -0.000 0.000 0.223 205 A C 2.190 179.715 177.584 -0.098 0.000 1.189 205 A CA 1.730 53.720 52.037 -0.078 0.000 0.658 205 A CB -0.660 18.293 19.000 -0.079 0.000 0.820 205 A HN 0.266 nan 8.150 nan 0.000 0.464 206 L N -1.427 119.697 121.223 -0.164 0.000 2.102 206 L HA -0.104 4.236 4.340 -0.000 0.000 0.202 206 L C 2.652 179.432 176.870 -0.151 0.000 1.076 206 L CA 1.391 56.091 54.840 -0.233 0.000 0.761 206 L CB -0.409 41.320 42.059 -0.549 0.000 0.921 206 L HN 0.453 nan 8.230 nan 0.000 0.444 207 E N -0.339 119.791 120.200 -0.116 0.000 2.072 207 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 207 E C 2.020 178.620 176.600 -0.001 0.000 0.985 207 E CA 0.902 57.303 56.400 0.002 0.000 0.801 207 E CB -0.022 29.700 29.700 0.036 0.000 0.750 207 E HN 0.386 nan 8.360 nan 0.000 0.452 208 E N 0.726 120.914 120.200 -0.020 0.000 2.033 208 E HA -0.129 4.221 4.350 -0.000 0.000 0.199 208 E C 1.408 178.003 176.600 -0.009 0.000 1.011 208 E CA 1.423 57.815 56.400 -0.013 0.000 0.815 208 E CB -1.006 28.682 29.700 -0.021 0.000 0.755 208 E HN 0.299 nan 8.360 nan 0.000 0.451 209 T N -0.097 114.447 114.554 -0.016 0.000 2.738 209 T HA 0.598 4.948 4.350 -0.000 0.000 0.294 209 T C 0.270 174.971 174.700 0.001 0.000 0.914 209 T CA -0.226 61.869 62.100 -0.008 0.000 1.052 209 T CB 1.007 69.868 68.868 -0.012 0.000 0.897 209 T HN 0.215 nan 8.240 nan 0.000 0.522 210 A N 0.000 122.826 122.820 0.010 0.000 2.254 210 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 210 A CA 0.000 52.049 52.037 0.020 0.000 0.836 210 A CB 0.000 19.011 19.000 0.019 0.000 0.831 210 A HN 0.000 nan 8.150 nan 0.000 0.486