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 3khc_1_A DATA FIRST_RESID 10 DATA SEQUENCE PWQEPLAAGA VILRRFAFNA AEQLIRDIND VASQSPFRQM VTPGGYTMSV DATA SEQUENCE AMTNCGHLGW TTHRQGYLYS PIDPQTNKPW PAMPQSFHNL CQRAATAAGY DATA SEQUENCE PDFQPDACLI NRYAPGAKLS LHQDKAEPDL RAPIVSVSLG LPAIFQFGGL DATA SEQUENCE KRNDPLKRLL LEHGDVVVWG GESRLFYHGI QPLKAGFHPL TIDCRYNLTF DATA SEQUENCE RQAGKKE 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.556 177.300 0.427 0.000 1.155 10 P CA 0.000 63.212 63.100 0.187 0.000 0.800 10 P CB 0.000 31.757 31.700 0.096 0.000 0.726 11 W N -0.037 121.301 121.300 0.062 0.000 3.094 11 W HA 0.419 5.083 4.660 0.008 0.000 0.359 11 W C -2.265 174.280 176.519 0.043 0.000 0.954 11 W CA -0.721 56.653 57.345 0.047 0.000 1.002 11 W CB 0.336 29.807 29.460 0.019 0.000 1.479 11 W HN 0.451 nan 8.180 nan 0.000 0.544 12 Q N 1.379 121.316 119.800 0.229 0.000 2.266 12 Q HA 0.583 4.927 4.340 0.007 0.000 0.261 12 Q C -1.020 175.093 176.000 0.188 0.000 0.985 12 Q CA -0.953 54.888 55.803 0.064 0.000 0.873 12 Q CB 2.709 31.484 28.738 0.061 0.000 1.306 12 Q HN 0.451 nan 8.270 nan 0.000 0.447 13 E N 2.314 122.543 120.200 0.047 0.000 2.256 13 E HA 0.339 4.693 4.350 0.007 0.000 0.268 13 E C -2.557 174.060 176.600 0.029 0.000 0.877 13 E CA -2.156 54.304 56.400 0.099 0.000 0.757 13 E CB 2.259 32.026 29.700 0.112 0.000 1.183 13 E HN 0.327 nan 8.360 nan 0.000 0.418 14 P HA 0.016 nan 4.420 nan 0.000 0.271 14 P C -0.299 177.005 177.300 0.006 0.000 1.216 14 P CA -0.186 62.925 63.100 0.019 0.000 0.776 14 P CB 1.367 33.086 31.700 0.032 0.000 0.881 15 L N 2.517 123.730 121.223 -0.017 0.000 2.586 15 L HA 0.601 4.945 4.340 0.007 0.000 0.204 15 L C 0.397 177.299 176.870 0.053 0.000 1.053 15 L CA 0.895 55.712 54.840 -0.039 0.000 0.856 15 L CB -0.224 41.712 42.059 -0.206 0.000 1.192 15 L HN 0.570 nan 8.230 nan 0.000 0.484 16 A N -0.877 121.990 122.820 0.078 0.000 2.540 16 A HA 0.752 5.076 4.320 0.007 0.000 0.291 16 A C -1.052 176.589 177.584 0.095 0.000 1.083 16 A CA -0.305 51.830 52.037 0.164 0.000 0.650 16 A CB -0.205 19.015 19.000 0.367 0.000 1.292 16 A HN 0.383 nan 8.150 nan 0.000 0.435 17 A N -0.321 122.552 122.820 0.088 0.000 2.545 17 A HA 0.494 4.819 4.320 0.007 0.000 0.253 17 A C 1.638 179.229 177.584 0.011 0.000 1.074 17 A CA 1.287 53.346 52.037 0.036 0.000 0.760 17 A CB -1.155 17.866 19.000 0.035 0.000 1.005 17 A HN 2.847 nan 8.150 nan 0.000 0.506 18 G N 0.871 109.684 108.800 0.022 0.000 2.162 18 G HA2 0.174 4.139 3.960 0.007 0.000 0.260 18 G HA3 0.174 4.139 3.960 0.007 0.000 0.260 18 G C 0.350 175.346 174.900 0.160 0.000 0.976 18 G CA 0.564 45.714 45.100 0.083 0.000 0.655 18 G HN 2.338 nan 8.290 nan 0.000 0.533 19 A N -0.766 122.110 122.820 0.093 0.000 2.374 19 A HA 0.914 5.238 4.320 0.007 0.000 0.305 19 A C -0.363 177.217 177.584 -0.007 0.000 1.053 19 A CA -0.038 52.044 52.037 0.074 0.000 0.726 19 A CB 2.386 21.404 19.000 0.030 0.000 1.229 19 A HN 1.360 nan 8.150 nan 0.000 0.431 20 V N 2.043 121.940 119.914 -0.029 0.000 3.078 20 V HA 0.558 4.682 4.120 0.007 0.000 0.311 20 V C -0.615 175.411 176.094 -0.114 0.000 1.138 20 V CA -0.498 61.763 62.300 -0.066 0.000 1.007 20 V CB 2.085 33.873 31.823 -0.059 0.000 1.045 20 V HN 0.775 nan 8.190 nan 0.000 0.432 21 I N 2.929 123.421 120.570 -0.131 0.000 2.362 21 I HA 0.406 4.580 4.170 0.007 0.000 0.289 21 I C -0.645 175.335 176.117 -0.228 0.000 0.994 21 I CA -0.388 60.805 61.300 -0.179 0.000 1.158 21 I CB 1.551 39.446 38.000 -0.175 0.000 1.315 21 I HN 0.385 nan 8.210 nan 0.000 0.451 22 L N 6.447 127.524 121.223 -0.243 0.000 2.397 22 L HA 0.385 4.729 4.340 0.007 0.000 0.263 22 L C 0.284 177.001 176.870 -0.256 0.000 1.136 22 L CA -0.691 54.007 54.840 -0.236 0.000 1.019 22 L CB -0.279 41.597 42.059 -0.306 0.000 1.352 22 L HN 0.492 nan 8.230 nan 0.000 0.420 23 R N 2.129 122.299 120.500 -0.550 0.000 2.485 23 R HA -0.037 4.307 4.340 0.007 0.000 0.304 23 R C 0.640 176.688 176.300 -0.419 0.000 0.934 23 R CA 0.290 55.947 56.100 -0.738 0.000 1.102 23 R CB -0.152 29.016 30.300 -1.885 0.000 0.906 23 R HN 0.290 nan 8.270 nan 0.000 0.407 24 R N 2.142 122.520 120.500 -0.202 0.000 3.951 24 R HA -0.245 4.100 4.340 0.007 0.000 0.352 24 R C 0.639 176.967 176.300 0.047 0.000 1.178 24 R CA 1.047 57.121 56.100 -0.043 0.000 0.949 24 R CB -2.645 27.601 30.300 -0.090 0.000 1.452 24 R HN 0.706 nan 8.270 nan 0.000 0.540 25 F N -0.358 119.534 119.950 -0.097 0.000 2.216 25 F HA -0.037 4.494 4.527 0.007 0.000 0.300 25 F C 1.831 177.614 175.800 -0.027 0.000 1.085 25 F CA 1.854 59.817 58.000 -0.061 0.000 1.326 25 F CB 0.109 39.053 39.000 -0.093 0.000 1.027 25 F HN 0.190 nan 8.300 nan 0.000 0.497 26 A N -1.411 121.461 122.820 0.086 0.000 2.460 26 A HA 0.109 4.433 4.320 0.007 0.000 0.258 26 A C 1.451 179.006 177.584 -0.049 0.000 1.300 26 A CA -0.397 51.636 52.037 -0.007 0.000 0.913 26 A CB -1.391 17.608 19.000 -0.003 0.000 1.031 26 A HN 0.466 nan 8.150 nan 0.000 0.512 27 F N 1.033 120.903 119.950 -0.134 0.000 2.102 27 F HA -0.185 4.346 4.527 0.007 0.000 0.298 27 F C 2.148 177.938 175.800 -0.017 0.000 1.105 27 F CA 2.072 60.025 58.000 -0.078 0.000 1.239 27 F CB 0.017 39.014 39.000 -0.006 0.000 0.991 27 F HN 0.414 nan 8.300 nan 0.000 0.474 28 N N 0.614 119.386 118.700 0.121 0.000 2.188 28 N HA -0.133 4.611 4.740 0.007 0.000 0.184 28 N C 1.587 177.078 175.510 -0.031 0.000 1.018 28 N CA 1.342 54.421 53.050 0.049 0.000 0.858 28 N CB -0.156 38.347 38.487 0.026 0.000 0.989 28 N HN 0.370 nan 8.380 nan 0.000 0.426 29 A N -0.134 122.655 122.820 -0.050 0.000 2.275 29 A HA 0.421 4.745 4.320 0.007 0.000 0.212 29 A C 2.145 179.710 177.584 -0.032 0.000 1.201 29 A CA 0.703 52.721 52.037 -0.032 0.000 0.843 29 A CB -0.190 18.796 19.000 -0.024 0.000 0.873 29 A HN 0.344 nan 8.150 nan 0.000 0.492 30 A N 0.385 123.157 122.820 -0.080 0.000 1.908 30 A HA -0.224 4.100 4.320 0.007 0.000 0.218 30 A C 1.947 179.539 177.584 0.013 0.000 1.181 30 A CA 1.805 53.803 52.037 -0.065 0.000 0.627 30 A CB -0.458 18.462 19.000 -0.133 0.000 0.818 30 A HN 0.624 nan 8.150 nan 0.000 0.445 31 E N -0.964 119.239 120.200 0.004 0.000 2.110 31 E HA -0.284 4.070 4.350 0.007 0.000 0.193 31 E C 2.186 178.811 176.600 0.041 0.000 0.988 31 E CA 1.504 57.919 56.400 0.026 0.000 0.804 31 E CB -0.077 29.626 29.700 0.005 0.000 0.745 31 E HN 0.670 nan 8.360 nan 0.000 0.458 32 Q N 0.560 120.385 119.800 0.041 0.000 2.123 32 Q HA -0.085 4.259 4.340 0.007 0.000 0.199 32 Q C 2.091 178.160 176.000 0.114 0.000 0.966 32 Q CA 1.191 57.032 55.803 0.064 0.000 0.845 32 Q CB -0.198 28.575 28.738 0.058 0.000 0.907 32 Q HN 0.353 nan 8.270 nan 0.000 0.439 33 L N -0.226 121.072 121.223 0.126 0.000 2.042 33 L HA -0.172 4.172 4.340 0.007 0.000 0.210 33 L C 2.333 179.318 176.870 0.192 0.000 1.076 33 L CA 1.190 56.160 54.840 0.217 0.000 0.749 33 L CB -0.463 41.620 42.059 0.039 0.000 0.893 33 L HN 0.287 nan 8.230 nan 0.000 0.432 34 I N -0.786 119.829 120.570 0.075 0.000 2.252 34 I HA -0.255 3.919 4.170 0.007 0.000 0.245 34 I C 2.762 178.901 176.117 0.036 0.000 1.102 34 I CA 1.095 62.404 61.300 0.015 0.000 1.385 34 I CB -0.298 37.735 38.000 0.055 0.000 1.064 34 I HN 0.175 nan 8.210 nan 0.000 0.414 35 R N 0.586 121.121 120.500 0.058 0.000 2.096 35 R HA -0.177 4.167 4.340 0.007 0.000 0.235 35 R C 1.808 178.129 176.300 0.034 0.000 1.127 35 R CA 1.547 57.675 56.100 0.046 0.000 0.968 35 R CB -0.293 30.032 30.300 0.041 0.000 0.861 35 R HN 0.372 nan 8.270 nan 0.000 0.440 36 D N 0.446 120.881 120.400 0.057 0.000 2.149 36 D HA -0.080 4.565 4.640 0.007 0.000 0.201 36 D C 1.905 178.168 176.300 -0.061 0.000 0.972 36 D CA 0.861 54.843 54.000 -0.030 0.000 0.835 36 D CB -0.070 40.700 40.800 -0.050 0.000 0.966 36 D HN 0.206 nan 8.370 nan 0.000 0.476 37 I N 1.389 122.018 120.570 0.099 0.000 2.118 37 I HA -0.315 3.859 4.170 0.007 0.000 0.241 37 I C 1.997 178.137 176.117 0.038 0.000 1.070 37 I CA 0.954 62.294 61.300 0.066 0.000 1.327 37 I CB -0.323 37.607 38.000 -0.117 0.000 1.034 37 I HN -0.039 nan 8.210 nan 0.000 0.405 38 N N 0.760 119.486 118.700 0.044 0.000 2.069 38 N HA -0.240 4.505 4.740 0.007 0.000 0.191 38 N C 1.558 177.095 175.510 0.046 0.000 1.031 38 N CA 1.763 54.861 53.050 0.079 0.000 0.852 38 N CB -0.685 37.846 38.487 0.073 0.000 1.018 38 N HN 0.374 nan 8.380 nan 0.000 0.423 39 D N 0.552 120.955 120.400 0.005 0.000 2.104 39 D HA -0.082 4.563 4.640 0.007 0.000 0.194 39 D C 1.886 178.163 176.300 -0.037 0.000 0.994 39 D CA 0.593 54.582 54.000 -0.019 0.000 0.830 39 D CB -0.052 40.723 40.800 -0.042 0.000 0.959 39 D HN -0.034 nan 8.370 nan 0.000 0.452 40 V N 0.674 120.543 119.914 -0.074 0.000 2.332 40 V HA -0.237 3.887 4.120 0.007 0.000 0.248 40 V C 2.509 178.570 176.094 -0.055 0.000 1.055 40 V CA 1.850 64.099 62.300 -0.085 0.000 1.038 40 V CB -0.885 30.854 31.823 -0.139 0.000 0.651 40 V HN 0.340 nan 8.190 nan 0.000 0.450 41 A N 0.496 123.293 122.820 -0.038 0.000 2.015 41 A HA -0.143 4.181 4.320 0.007 0.000 0.219 41 A C 2.414 180.016 177.584 0.029 0.000 1.163 41 A CA 1.700 53.724 52.037 -0.022 0.000 0.646 41 A CB -0.569 18.518 19.000 0.145 0.000 0.806 41 A HN 0.692 nan 8.150 nan 0.000 0.448 42 S N -1.107 114.611 115.700 0.029 0.000 2.555 42 S HA -0.071 4.403 4.470 0.007 0.000 0.230 42 S C 1.520 176.125 174.600 0.010 0.000 0.978 42 S CA 1.129 59.346 58.200 0.029 0.000 0.934 42 S CB -0.109 63.107 63.200 0.026 0.000 0.766 42 S HN 0.709 nan 8.310 nan 0.000 0.533 43 Q N 0.486 120.285 119.800 -0.002 0.000 2.606 43 Q HA 0.334 4.678 4.340 0.007 0.000 0.215 43 Q C 0.022 176.010 176.000 -0.021 0.000 0.908 43 Q CA 0.318 56.113 55.803 -0.014 0.000 0.908 43 Q CB 0.415 29.144 28.738 -0.015 0.000 1.120 43 Q HN 0.346 nan 8.270 nan 0.000 0.628 44 S N 3.095 118.793 115.700 -0.004 0.000 2.528 44 S HA 0.340 4.814 4.470 0.007 0.000 0.303 44 S C -2.498 172.098 174.600 -0.006 0.000 1.123 44 S CA -1.159 57.047 58.200 0.010 0.000 1.138 44 S CB 1.030 64.312 63.200 0.136 0.000 0.984 44 S HN 0.078 nan 8.310 nan 0.000 0.474 45 P HA 0.158 nan 4.420 nan 0.000 0.272 45 P C -0.325 176.996 177.300 0.034 0.000 1.230 45 P CA -0.460 62.666 63.100 0.044 0.000 0.788 45 P CB 0.382 32.131 31.700 0.081 0.000 0.949 46 F N 1.669 121.681 119.950 0.103 0.000 2.563 46 F HA 0.122 4.654 4.527 0.008 0.000 0.363 46 F C 1.783 177.631 175.800 0.080 0.000 1.123 46 F CA 0.971 59.032 58.000 0.101 0.000 1.307 46 F CB 0.335 39.394 39.000 0.098 0.000 1.115 46 F HN 0.291 nan 8.300 nan 0.000 0.592 47 R N 2.648 123.302 120.500 0.256 0.000 2.739 47 R HA 0.389 4.733 4.340 0.007 0.000 0.271 47 R C -1.694 174.682 176.300 0.126 0.000 1.010 47 R CA -1.000 55.195 56.100 0.158 0.000 0.897 47 R CB 0.983 31.352 30.300 0.115 0.000 1.236 47 R HN 0.687 nan 8.270 nan 0.000 0.466 48 Q N 1.206 121.055 119.800 0.081 0.000 2.299 48 Q HA 0.457 4.801 4.340 0.007 0.000 0.246 48 Q C -0.373 175.646 176.000 0.030 0.000 0.935 48 Q CA -0.151 55.683 55.803 0.052 0.000 0.887 48 Q CB 1.419 30.180 28.738 0.037 0.000 1.223 48 Q HN 0.465 nan 8.270 nan 0.000 0.439 49 M N 1.441 121.049 119.600 0.013 0.000 2.535 49 M HA 0.461 4.945 4.480 0.007 0.000 0.314 49 M C -1.046 175.241 176.300 -0.021 0.000 1.153 49 M CA -0.954 54.326 55.300 -0.035 0.000 0.924 49 M CB 2.252 34.803 32.600 -0.081 0.000 1.710 49 M HN 0.251 nan 8.290 nan 0.000 0.451 50 V N 1.152 121.045 119.914 -0.035 0.000 2.435 50 V HA 0.482 4.606 4.120 0.007 0.000 0.290 50 V C 0.408 176.490 176.094 -0.020 0.000 1.030 50 V CA -0.696 61.599 62.300 -0.009 0.000 0.881 50 V CB 1.528 33.357 31.823 0.010 0.000 0.983 50 V HN 0.992 nan 8.190 nan 0.000 0.445 51 T N 2.452 117.011 114.554 0.007 0.000 2.824 51 T HA 0.345 4.699 4.350 0.007 0.000 0.277 51 T C -1.869 172.849 174.700 0.031 0.000 0.975 51 T CA -1.861 60.252 62.100 0.021 0.000 0.966 51 T CB 1.243 70.140 68.868 0.048 0.000 1.054 51 T HN 0.417 nan 8.240 nan 0.000 0.533 52 P HA 0.064 nan 4.420 nan 0.000 0.223 52 P C 1.564 178.888 177.300 0.040 0.000 1.144 52 P CA 0.903 64.031 63.100 0.047 0.000 0.783 52 P CB -0.386 31.352 31.700 0.064 0.000 0.771 53 G N -1.327 107.498 108.800 0.040 0.000 2.511 53 G HA2 0.150 4.114 3.960 0.007 0.000 0.217 53 G HA3 0.150 4.114 3.960 0.007 0.000 0.217 53 G C 1.216 176.132 174.900 0.027 0.000 1.133 53 G CA 0.675 45.795 45.100 0.034 0.000 0.792 53 G HN 0.397 nan 8.290 nan 0.000 0.539 54 G N -2.913 105.903 108.800 0.026 0.000 2.201 54 G HA2 0.124 4.089 3.960 0.007 0.000 0.212 54 G HA3 0.124 4.089 3.960 0.007 0.000 0.212 54 G C 0.286 175.198 174.900 0.020 0.000 0.994 54 G CA 0.170 45.283 45.100 0.021 0.000 0.644 54 G HN 1.354 nan 8.290 nan 0.000 0.508 55 Y N 1.491 121.805 120.300 0.022 0.000 2.316 55 Y HA 0.675 5.229 4.550 0.007 0.000 0.331 55 Y C 0.970 176.882 175.900 0.020 0.000 1.083 55 Y CA 0.182 58.294 58.100 0.021 0.000 1.206 55 Y CB 0.400 38.874 38.460 0.023 0.000 1.195 55 Y HN 0.358 nan 8.280 nan 0.000 0.497 56 T N 6.002 120.567 114.554 0.018 0.000 2.851 56 T HA 0.362 4.716 4.350 0.007 0.000 0.298 56 T C 0.379 175.090 174.700 0.018 0.000 0.977 56 T CA -0.159 61.951 62.100 0.017 0.000 1.126 56 T CB 0.015 68.893 68.868 0.016 0.000 0.916 56 T HN 0.697 nan 8.240 nan 0.000 0.529 57 M N 2.537 122.148 119.600 0.018 0.000 2.238 57 M HA 0.098 4.582 4.480 0.007 0.000 0.347 57 M C 1.705 178.009 176.300 0.007 0.000 1.173 57 M CA -0.316 54.993 55.300 0.016 0.000 1.147 57 M CB 0.795 33.407 32.600 0.020 0.000 1.547 57 M HN 0.818 nan 8.290 nan 0.000 0.455 58 S N 1.215 116.919 115.700 0.007 0.000 2.461 58 S HA 0.041 4.515 4.470 0.007 0.000 0.228 58 S C 0.691 175.268 174.600 -0.038 0.000 1.005 58 S CA -0.134 58.068 58.200 0.003 0.000 0.942 58 S CB -0.856 62.362 63.200 0.030 0.000 0.776 58 S HN 0.669 nan 8.310 nan 0.000 0.514 59 V N 0.126 119.984 119.914 -0.094 0.000 2.649 59 V HA 0.827 4.951 4.120 0.007 0.000 0.292 59 V C 0.195 176.223 176.094 -0.110 0.000 1.055 59 V CA -0.979 61.179 62.300 -0.235 0.000 1.023 59 V CB 0.387 31.924 31.823 -0.478 0.000 0.992 59 V HN 0.444 nan 8.190 nan 0.000 0.480 60 A N 5.653 128.419 122.820 -0.090 0.000 2.295 60 A HA 0.945 5.270 4.320 0.007 0.000 0.318 60 A C -0.300 177.430 177.584 0.242 0.000 1.134 60 A CA -0.843 51.239 52.037 0.076 0.000 0.827 60 A CB 1.100 20.141 19.000 0.067 0.000 1.136 60 A HN 0.991 nan 8.150 nan 0.000 0.493 61 M N 0.408 120.212 119.600 0.340 0.000 2.531 61 M HA 0.565 5.050 4.480 0.007 0.000 0.286 61 M C -0.278 176.081 176.300 0.099 0.000 1.232 61 M CA -0.247 55.219 55.300 0.276 0.000 0.877 61 M CB 2.792 35.482 32.600 0.151 0.000 1.726 61 M HN 0.786 nan 8.290 nan 0.000 0.463 62 T N 0.027 114.489 114.554 -0.153 0.000 2.754 62 T HA 0.623 4.977 4.350 0.007 0.000 0.296 62 T C -1.798 172.762 174.700 -0.233 0.000 1.205 62 T CA -0.730 61.249 62.100 -0.203 0.000 1.009 62 T CB 1.670 70.263 68.868 -0.458 0.000 1.368 62 T HN 0.770 nan 8.240 nan 0.000 0.509 63 N N -0.379 118.145 118.700 -0.293 0.000 2.455 63 N HA 0.694 5.438 4.740 0.007 0.000 0.278 63 N C -1.238 174.176 175.510 -0.159 0.000 1.291 63 N CA -0.524 52.240 53.050 -0.477 0.000 0.780 63 N CB 2.006 39.743 38.487 -1.251 0.000 1.520 63 N HN 0.949 nan 8.380 nan 0.000 0.486 64 C N -1.717 117.505 119.300 -0.129 0.000 3.173 64 C HA 0.975 5.439 4.460 0.007 0.000 0.310 64 C C 0.421 175.419 174.990 0.014 0.000 1.306 64 C CA -0.230 58.794 59.018 0.011 0.000 1.426 64 C CB 0.869 28.588 27.740 -0.034 0.000 1.800 64 C HN 1.037 nan 8.230 nan 0.000 0.470 65 G N 0.141 108.987 108.800 0.078 0.000 2.592 65 G HA2 -0.004 3.960 3.960 0.007 0.000 0.684 65 G HA3 -0.004 3.960 3.960 0.007 0.000 0.684 65 G C 0.125 175.123 174.900 0.163 0.000 1.291 65 G CA 0.353 45.514 45.100 0.102 0.000 0.891 65 G HN 1.545 nan 8.290 nan 0.000 0.544 66 H N -0.565 118.544 119.070 0.064 0.000 2.353 66 H HA 0.092 4.650 4.556 0.003 0.000 0.300 66 H C 0.890 176.311 175.328 0.153 0.000 1.090 66 H CA 1.464 57.570 56.048 0.096 0.000 1.327 66 H CB 0.063 29.856 29.762 0.052 0.000 1.383 66 H HN 0.306 nan 8.280 nan 0.000 0.508 67 L N 1.083 122.313 121.223 0.011 0.000 2.333 67 L HA 0.416 4.760 4.340 0.007 0.000 0.280 67 L C 0.234 177.049 176.870 -0.092 0.000 1.004 67 L CA -0.707 54.127 54.840 -0.011 0.000 0.820 67 L CB 2.147 44.207 42.059 0.001 0.000 1.247 67 L HN 0.119 nan 8.230 nan 0.000 0.416 68 G N 1.245 109.876 108.800 -0.282 0.000 2.416 68 G HA2 0.386 4.350 3.960 0.007 0.000 0.329 68 G HA3 0.386 4.350 3.960 0.007 0.000 0.329 68 G C -2.131 172.686 174.900 -0.138 0.000 1.173 68 G CA -0.398 44.210 45.100 -0.821 0.000 0.929 68 G HN 0.609 nan 8.290 nan 0.000 0.475 69 W N 3.078 124.156 121.300 -0.370 0.000 2.361 69 W HA 0.587 5.251 4.660 0.006 0.000 0.309 69 W C 0.340 176.729 176.519 -0.217 0.000 1.122 69 W CA -0.362 56.747 57.345 -0.394 0.000 1.208 69 W CB 1.608 30.753 29.460 -0.524 0.000 1.246 69 W HN 0.689 nan 8.180 nan 0.000 0.490 70 T N 2.254 116.418 114.554 -0.649 0.000 2.906 70 T HA 0.644 4.998 4.350 0.007 0.000 0.295 70 T C -0.784 173.138 174.700 -1.297 0.000 1.075 70 T CA -0.761 60.911 62.100 -0.712 0.000 1.005 70 T CB 1.793 70.549 68.868 -0.187 0.000 1.136 70 T HN 0.364 nan 8.240 nan 0.000 0.498 71 T N 0.482 114.319 114.554 -1.196 0.000 2.924 71 T HA 0.675 5.029 4.350 0.007 0.000 0.291 71 T C -1.459 172.693 174.700 -0.913 0.000 1.045 71 T CA -0.492 61.078 62.100 -0.885 0.000 1.015 71 T CB 0.949 69.499 68.868 -0.531 0.000 1.103 71 T HN 0.784 nan 8.240 nan 0.000 0.496 72 H N 1.219 120.199 119.070 -0.149 0.000 2.960 72 H HA 0.373 4.933 4.556 0.007 0.000 0.323 72 H C 0.173 175.469 175.328 -0.053 0.000 1.326 72 H CA -0.828 55.166 56.048 -0.090 0.000 1.124 72 H CB 1.326 31.028 29.762 -0.101 0.000 1.853 72 H HN 0.470 nan 8.280 nan 0.000 0.536 73 R N 0.278 120.839 120.500 0.101 0.000 2.328 73 R HA -0.005 4.339 4.340 0.007 0.000 0.200 73 R C 0.946 177.269 176.300 0.039 0.000 0.983 73 R CA 0.540 56.671 56.100 0.051 0.000 1.062 73 R CB 0.213 30.534 30.300 0.036 0.000 0.956 73 R HN 0.518 nan 8.270 nan 0.000 0.479 74 Q N -0.721 119.112 119.800 0.054 0.000 2.384 74 Q HA 0.145 4.489 4.340 0.007 0.000 0.207 74 Q C 0.027 176.024 176.000 -0.006 0.000 0.904 74 Q CA 0.259 56.063 55.803 0.000 0.000 0.933 74 Q CB 1.304 30.008 28.738 -0.057 0.000 1.077 74 Q HN 0.382 nan 8.270 nan 0.000 0.522 75 G N 0.470 109.285 108.800 0.024 0.000 2.640 75 G HA2 -0.203 3.761 3.960 0.007 0.000 0.686 75 G HA3 -0.203 3.761 3.960 0.007 0.000 0.686 75 G C -0.813 174.057 174.900 -0.050 0.000 1.229 75 G CA -0.558 44.535 45.100 -0.011 0.000 0.796 75 G HN 0.251 nan 8.290 nan 0.000 0.654 76 Y N 0.180 120.414 120.300 -0.110 0.000 2.385 76 Y HA 0.765 5.320 4.550 0.008 0.000 0.346 76 Y C 0.079 175.821 175.900 -0.263 0.000 1.270 76 Y CA -0.972 56.927 58.100 -0.336 0.000 1.472 76 Y CB 0.929 39.233 38.460 -0.260 0.000 1.354 76 Y HN 1.131 nan 8.280 nan 0.000 0.611 77 L N 3.070 124.025 121.223 -0.447 0.000 2.543 77 L HA 0.407 4.751 4.340 0.007 0.000 0.265 77 L C -2.081 174.666 176.870 -0.205 0.000 0.945 77 L CA -0.728 53.937 54.840 -0.293 0.000 0.869 77 L CB 1.474 43.453 42.059 -0.132 0.000 1.294 77 L HN 0.757 nan 8.230 nan 0.000 0.405 78 Y N 3.115 123.467 120.300 0.087 0.000 2.327 78 Y HA 0.647 5.201 4.550 0.007 0.000 0.336 78 Y C 0.454 176.409 175.900 0.092 0.000 1.035 78 Y CA 0.163 58.347 58.100 0.139 0.000 1.165 78 Y CB 1.688 40.266 38.460 0.196 0.000 1.181 78 Y HN 0.665 nan 8.280 nan 0.000 0.494 79 S N 3.327 119.213 115.700 0.310 0.000 2.564 79 S HA 0.430 4.904 4.470 0.007 0.000 0.274 79 S C -2.653 172.121 174.600 0.290 0.000 1.124 79 S CA -1.592 56.750 58.200 0.237 0.000 0.869 79 S CB 2.544 65.857 63.200 0.189 0.000 1.105 79 S HN 0.352 nan 8.310 nan 0.000 0.472 80 P HA 0.261 nan 4.420 nan 0.000 0.245 80 P C -0.215 177.135 177.300 0.084 0.000 1.206 80 P CA 0.312 63.443 63.100 0.052 0.000 0.781 80 P CB 0.062 31.693 31.700 -0.115 0.000 0.994 81 I N 0.887 121.449 120.570 -0.014 0.000 2.441 81 I HA 0.251 4.425 4.170 0.007 0.000 0.295 81 I C 0.187 175.960 176.117 -0.573 0.000 0.994 81 I CA -1.238 59.897 61.300 -0.275 0.000 1.144 81 I CB 1.438 39.339 38.000 -0.165 0.000 1.314 81 I HN -0.183 nan 8.210 nan 0.000 0.445 82 D N 8.423 128.151 120.400 -1.120 0.000 2.325 82 D HA 0.217 4.861 4.640 0.007 0.000 0.251 82 D C -1.803 174.161 176.300 -0.559 0.000 1.196 82 D CA -1.995 51.166 54.000 -1.399 0.000 0.866 82 D CB 1.782 41.588 40.800 -1.656 0.000 1.101 82 D HN 0.155 nan 8.370 nan 0.000 0.476 83 P HA -0.144 nan 4.420 nan 0.000 0.219 83 P C 1.085 178.309 177.300 -0.126 0.000 1.146 83 P CA 1.002 64.018 63.100 -0.140 0.000 0.808 83 P CB 0.307 32.004 31.700 -0.005 0.000 0.779 84 Q N -1.383 118.333 119.800 -0.140 0.000 2.311 84 Q HA -0.020 4.324 4.340 0.007 0.000 0.203 84 Q C 1.695 177.625 176.000 -0.116 0.000 0.954 84 Q CA 1.821 57.569 55.803 -0.092 0.000 0.885 84 Q CB -0.648 28.059 28.738 -0.052 0.000 0.963 84 Q HN 0.407 nan 8.270 nan 0.000 0.471 85 T N -4.321 110.123 114.554 -0.184 0.000 2.959 85 T HA 0.109 4.463 4.350 0.007 0.000 0.254 85 T C 0.465 175.072 174.700 -0.155 0.000 1.003 85 T CA 0.052 62.056 62.100 -0.160 0.000 0.950 85 T CB 0.212 68.970 68.868 -0.184 0.000 1.090 85 T HN 0.012 nan 8.240 nan 0.000 0.503 86 N N 1.403 119.992 118.700 -0.185 0.000 2.708 86 N HA -0.131 4.613 4.740 0.007 0.000 0.249 86 N C -0.708 174.707 175.510 -0.158 0.000 1.097 86 N CA 0.959 53.913 53.050 -0.160 0.000 0.710 86 N CB -1.080 37.341 38.487 -0.110 0.000 1.032 86 N HN 0.675 nan 8.380 nan 0.000 0.551 87 K N -0.563 119.710 120.400 -0.211 0.000 2.444 87 K HA 0.510 4.834 4.320 0.007 0.000 0.252 87 K C -2.556 173.891 176.600 -0.255 0.000 0.993 87 K CA -1.893 54.286 56.287 -0.181 0.000 0.847 87 K CB 2.114 34.527 32.500 -0.145 0.000 1.340 87 K HN -0.197 nan 8.250 nan 0.000 0.446 88 P HA -0.052 nan 4.420 nan 0.000 0.268 88 P C -0.828 176.376 177.300 -0.161 0.000 1.208 88 P CA 0.065 63.085 63.100 -0.132 0.000 0.777 88 P CB 0.261 31.960 31.700 -0.001 0.000 0.875 89 W N 2.263 123.556 121.300 -0.011 0.000 2.148 89 W HA 0.175 4.837 4.660 0.003 0.000 0.347 89 W C -1.609 174.898 176.519 -0.020 0.000 1.288 89 W CA -1.255 56.080 57.345 -0.017 0.000 1.252 89 W CB -1.453 28.004 29.460 -0.005 0.000 1.156 89 W HN 0.333 nan 8.180 nan 0.000 0.580 90 P HA 0.101 nan 4.420 nan 0.000 0.267 90 P C -0.351 176.995 177.300 0.077 0.000 1.200 90 P CA -0.087 63.064 63.100 0.085 0.000 0.772 90 P CB 0.384 32.103 31.700 0.032 0.000 0.855 91 A N 3.395 126.232 122.820 0.029 0.000 2.466 91 A HA 0.240 4.564 4.320 0.007 0.000 0.238 91 A C 0.487 178.050 177.584 -0.034 0.000 1.074 91 A CA -0.249 51.797 52.037 0.014 0.000 0.774 91 A CB -0.444 18.549 19.000 -0.011 0.000 1.015 91 A HN 0.641 nan 8.150 nan 0.000 0.498 92 M N 3.056 122.647 119.600 -0.015 0.000 2.356 92 M HA 0.256 4.740 4.480 0.007 0.000 0.348 92 M C -2.217 174.036 176.300 -0.079 0.000 1.595 92 M CA -0.813 54.479 55.300 -0.013 0.000 1.095 92 M CB -0.130 32.514 32.600 0.073 0.000 1.963 92 M HN 0.329 nan 8.290 nan 0.000 0.459 93 P HA 0.058 nan 4.420 nan 0.000 0.269 93 P C -0.246 177.052 177.300 -0.002 0.000 1.209 93 P CA -0.069 62.903 63.100 -0.213 0.000 0.776 93 P CB 0.574 31.953 31.700 -0.535 0.000 0.876 94 Q N 1.053 120.864 119.800 0.018 0.000 2.135 94 Q HA -0.187 4.157 4.340 0.007 0.000 0.204 94 Q C 2.038 178.130 176.000 0.153 0.000 0.981 94 Q CA 2.129 57.982 55.803 0.083 0.000 0.856 94 Q CB -0.371 28.392 28.738 0.042 0.000 0.902 94 Q HN 0.642 nan 8.270 nan 0.000 0.425 95 S N 0.123 115.922 115.700 0.165 0.000 2.356 95 S HA -0.175 4.299 4.470 0.007 0.000 0.223 95 S C 1.741 176.538 174.600 0.328 0.000 1.032 95 S CA 0.931 59.262 58.200 0.217 0.000 1.005 95 S CB -0.552 62.790 63.200 0.236 0.000 0.867 95 S HN 0.232 nan 8.310 nan 0.000 0.449 96 F N 2.270 122.292 119.950 0.120 0.000 2.065 96 F HA -0.068 4.463 4.527 0.006 0.000 0.298 96 F C 2.808 178.621 175.800 0.022 0.000 1.112 96 F CA 1.397 59.531 58.000 0.223 0.000 1.212 96 F CB -1.403 37.810 39.000 0.354 0.000 0.975 96 F HN 0.435 nan 8.300 nan 0.000 0.476 97 H N 0.204 119.367 119.070 0.156 0.000 2.357 97 H HA -0.105 4.456 4.556 0.007 0.000 0.301 97 H C 1.785 177.046 175.328 -0.111 0.000 1.082 97 H CA 1.816 57.838 56.048 -0.044 0.000 1.342 97 H CB -0.216 29.540 29.762 -0.011 0.000 1.389 97 H HN 0.368 nan 8.280 nan 0.000 0.511 98 N N 0.215 118.898 118.700 -0.028 0.000 2.106 98 N HA -0.135 4.609 4.740 0.007 0.000 0.188 98 N C 2.144 177.591 175.510 -0.104 0.000 1.029 98 N CA 0.835 53.840 53.050 -0.075 0.000 0.848 98 N CB 0.047 38.543 38.487 0.016 0.000 1.007 98 N HN 0.144 nan 8.380 nan 0.000 0.423 99 L N 1.198 122.379 121.223 -0.070 0.000 2.017 99 L HA -0.144 4.200 4.340 0.007 0.000 0.208 99 L C 2.516 179.302 176.870 -0.139 0.000 1.073 99 L CA 1.498 56.317 54.840 -0.034 0.000 0.745 99 L CB -0.830 41.228 42.059 -0.002 0.000 0.894 99 L HN 0.303 nan 8.230 nan 0.000 0.432 100 C N -0.253 118.770 119.300 -0.463 0.000 2.413 100 C HA -0.209 4.255 4.460 0.007 0.000 0.277 100 C C 2.750 177.519 174.990 -0.369 0.000 1.228 100 C CA 1.584 60.187 59.018 -0.692 0.000 1.731 100 C CB -0.941 25.935 27.740 -1.439 0.000 2.042 100 C HN 0.691 nan 8.230 nan 0.000 0.468 101 Q N -0.308 119.263 119.800 -0.382 0.000 2.084 101 Q HA -0.149 4.196 4.340 0.007 0.000 0.202 101 Q C 2.544 178.480 176.000 -0.107 0.000 0.978 101 Q CA 1.392 57.041 55.803 -0.256 0.000 0.844 101 Q CB -0.298 28.228 28.738 -0.353 0.000 0.898 101 Q HN 0.697 nan 8.270 nan 0.000 0.426 102 R N 0.244 120.717 120.500 -0.045 0.000 2.081 102 R HA -0.113 4.231 4.340 0.007 0.000 0.235 102 R C 2.299 178.632 176.300 0.055 0.000 1.131 102 R CA 1.141 57.304 56.100 0.105 0.000 0.960 102 R CB -0.400 30.043 30.300 0.237 0.000 0.856 102 R HN 0.195 nan 8.270 nan 0.000 0.436 103 A N 1.455 124.205 122.820 -0.116 0.000 1.858 103 A HA -0.143 4.181 4.320 0.007 0.000 0.216 103 A C 2.419 179.806 177.584 -0.330 0.000 1.190 103 A CA 1.832 53.514 52.037 -0.592 0.000 0.617 103 A CB -0.737 17.981 19.000 -0.471 0.000 0.827 103 A HN 0.399 nan 8.150 nan 0.000 0.443 104 A N -1.014 121.722 122.820 -0.140 0.000 1.933 104 A HA -0.091 4.233 4.320 0.007 0.000 0.218 104 A C 2.279 179.883 177.584 0.033 0.000 1.175 104 A CA 2.346 54.377 52.037 -0.010 0.000 0.628 104 A CB -1.245 17.846 19.000 0.153 0.000 0.814 104 A HN 0.474 nan 8.150 nan 0.000 0.444 105 T N 0.189 114.738 114.554 -0.008 0.000 2.821 105 T HA 0.071 4.425 4.350 0.007 0.000 0.267 105 T C 2.149 176.826 174.700 -0.038 0.000 1.046 105 T CA 1.272 63.368 62.100 -0.007 0.000 1.139 105 T CB -0.358 68.511 68.868 0.002 0.000 0.871 105 T HN 0.575 nan 8.240 nan 0.000 0.454 106 A N 1.203 123.978 122.820 -0.074 0.000 2.015 106 A HA 0.339 4.664 4.320 0.007 0.000 0.219 106 A C 2.371 179.888 177.584 -0.111 0.000 1.163 106 A CA 1.381 53.365 52.037 -0.088 0.000 0.646 106 A CB -0.627 18.279 19.000 -0.155 0.000 0.806 106 A HN 0.499 nan 8.150 nan 0.000 0.448 107 A N -2.091 120.663 122.820 -0.110 0.000 2.275 107 A HA 0.448 4.772 4.320 0.007 0.000 0.212 107 A C 1.576 179.082 177.584 -0.129 0.000 1.201 107 A CA 1.083 53.080 52.037 -0.066 0.000 0.843 107 A CB -0.543 18.462 19.000 0.009 0.000 0.873 107 A HN 1.781 nan 8.150 nan 0.000 0.492 108 G N -2.085 106.608 108.800 -0.178 0.000 2.134 108 G HA2 -0.234 3.730 3.960 0.007 0.000 0.209 108 G HA3 -0.234 3.730 3.960 0.007 0.000 0.209 108 G C -0.222 174.356 174.900 -0.537 0.000 0.993 108 G CA 0.110 45.001 45.100 -0.348 0.000 0.669 108 G HN 0.460 nan 8.290 nan 0.000 0.519 109 Y N -0.093 120.153 120.300 -0.090 0.000 2.915 109 Y HA 0.422 4.976 4.550 0.007 0.000 0.350 109 Y C -1.436 174.446 175.900 -0.030 0.000 1.061 109 Y CA -2.052 56.001 58.100 -0.079 0.000 1.179 109 Y CB 1.538 39.909 38.460 -0.147 0.000 1.180 109 Y HN 0.066 nan 8.280 nan 0.000 0.605 110 P HA -0.072 nan 4.420 nan 0.000 0.226 110 P C 0.464 177.801 177.300 0.062 0.000 1.153 110 P CA 1.331 64.455 63.100 0.040 0.000 0.777 110 P CB 0.558 32.261 31.700 0.005 0.000 0.794 111 D N -1.951 118.510 120.400 0.101 0.000 2.440 111 D HA 0.083 4.727 4.640 0.007 0.000 0.216 111 D C -0.076 176.312 176.300 0.146 0.000 1.150 111 D CA -0.447 53.608 54.000 0.092 0.000 0.832 111 D CB -0.089 40.753 40.800 0.070 0.000 0.992 111 D HN 0.041 nan 8.370 nan 0.000 0.502 112 F N 2.804 122.742 119.950 -0.021 0.000 2.571 112 F HA 0.059 4.590 4.527 0.006 0.000 0.384 112 F C 0.361 176.122 175.800 -0.065 0.000 1.058 112 F CA 0.075 58.038 58.000 -0.061 0.000 1.200 112 F CB 0.342 39.275 39.000 -0.112 0.000 1.077 112 F HN -0.191 nan 8.300 nan 0.000 0.558 113 Q N 8.704 128.357 119.800 -0.245 0.000 2.523 113 Q HA 0.263 4.607 4.340 0.007 0.000 0.251 113 Q C -2.446 173.249 176.000 -0.508 0.000 1.033 113 Q CA -1.941 53.658 55.803 -0.340 0.000 0.746 113 Q CB 1.422 30.106 28.738 -0.090 0.000 1.189 113 Q HN 0.432 nan 8.270 nan 0.000 0.508 114 P HA -0.025 nan 4.420 nan 0.000 0.268 114 P C -0.271 176.960 177.300 -0.116 0.000 1.205 114 P CA 0.195 62.991 63.100 -0.506 0.000 0.771 114 P CB 0.817 32.274 31.700 -0.406 0.000 0.858 115 D N 0.306 120.696 120.400 -0.016 0.000 2.513 115 D HA 0.398 5.042 4.640 0.007 0.000 0.222 115 D C -0.222 176.126 176.300 0.080 0.000 1.210 115 D CA -0.510 53.520 54.000 0.050 0.000 0.825 115 D CB 0.278 41.117 40.800 0.065 0.000 1.037 115 D HN 0.384 nan 8.370 nan 0.000 0.506 116 A N -0.324 122.545 122.820 0.080 0.000 2.513 116 A HA 0.588 4.912 4.320 0.007 0.000 0.296 116 A C -1.533 176.097 177.584 0.076 0.000 1.052 116 A CA -0.813 51.262 52.037 0.065 0.000 0.714 116 A CB 1.343 20.378 19.000 0.059 0.000 1.279 116 A HN 0.297 nan 8.150 nan 0.000 0.397 117 C N 3.853 123.147 119.300 -0.010 0.000 2.432 117 C HA 0.712 5.177 4.460 0.007 0.000 0.334 117 C C -0.864 174.014 174.990 -0.185 0.000 1.155 117 C CA -0.563 58.358 59.018 -0.163 0.000 1.335 117 C CB -0.200 27.445 27.740 -0.159 0.000 1.964 117 C HN 1.105 nan 8.230 nan 0.000 0.444 118 L N 7.307 128.413 121.223 -0.195 0.000 2.292 118 L HA 0.687 5.031 4.340 0.007 0.000 0.284 118 L C -0.481 176.307 176.870 -0.137 0.000 1.065 118 L CA 0.170 54.915 54.840 -0.158 0.000 0.806 118 L CB 0.808 42.791 42.059 -0.126 0.000 1.175 118 L HN 0.649 nan 8.230 nan 0.000 0.431 119 I N 5.410 125.940 120.570 -0.067 0.000 2.339 119 I HA 0.359 4.533 4.170 0.007 0.000 0.290 119 I C -0.382 175.860 176.117 0.209 0.000 0.994 119 I CA -0.478 60.857 61.300 0.060 0.000 1.191 119 I CB 0.944 38.998 38.000 0.091 0.000 1.343 119 I HN 0.587 nan 8.210 nan 0.000 0.458 120 N N 6.355 125.186 118.700 0.218 0.000 2.443 120 N HA 0.425 5.169 4.740 0.007 0.000 0.295 120 N C -0.734 174.913 175.510 0.228 0.000 1.076 120 N CA -0.602 52.536 53.050 0.147 0.000 0.919 120 N CB 2.429 40.906 38.487 -0.018 0.000 1.176 120 N HN 0.519 nan 8.380 nan 0.000 0.487 121 R N 2.368 122.866 120.500 -0.003 0.000 2.451 121 R HA 0.289 4.633 4.340 0.007 0.000 0.307 121 R C -1.395 174.733 176.300 -0.287 0.000 0.965 121 R CA -0.500 55.468 56.100 -0.220 0.000 0.865 121 R CB 0.519 30.465 30.300 -0.591 0.000 1.174 121 R HN 0.469 nan 8.270 nan 0.000 0.455 122 Y N 2.226 122.421 120.300 -0.176 0.000 2.328 122 Y HA 0.505 5.060 4.550 0.007 0.000 0.337 122 Y C 0.585 176.397 175.900 -0.147 0.000 1.008 122 Y CA -0.457 57.576 58.100 -0.112 0.000 1.129 122 Y CB 1.995 40.419 38.460 -0.061 0.000 1.185 122 Y HN 0.637 nan 8.280 nan 0.000 0.476 123 A N 4.994 127.828 122.820 0.024 0.000 2.264 123 A HA 0.696 5.021 4.320 0.007 0.000 0.304 123 A C -2.626 174.977 177.584 0.032 0.000 1.100 123 A CA -2.078 49.955 52.037 -0.008 0.000 0.839 123 A CB 0.132 19.115 19.000 -0.028 0.000 1.121 123 A HN 0.489 nan 8.150 nan 0.000 0.496 124 P HA 0.215 nan 4.420 nan 0.000 0.265 124 P C 1.043 178.363 177.300 0.033 0.000 1.187 124 P CA 2.078 65.193 63.100 0.025 0.000 0.766 124 P CB 0.539 32.252 31.700 0.020 0.000 0.820 125 G N 1.418 110.241 108.800 0.038 0.000 2.284 125 G HA2 -0.241 3.723 3.960 0.007 0.000 0.247 125 G HA3 -0.241 3.723 3.960 0.007 0.000 0.247 125 G C 0.482 175.421 174.900 0.064 0.000 1.012 125 G CA 0.114 45.239 45.100 0.042 0.000 0.618 125 G HN 0.870 nan 8.290 nan 0.000 0.521 126 A N 0.395 123.272 122.820 0.095 0.000 2.407 126 A HA 0.681 5.005 4.320 0.007 0.000 0.248 126 A C 0.454 178.181 177.584 0.239 0.000 1.082 126 A CA 1.261 53.388 52.037 0.150 0.000 0.785 126 A CB 0.376 19.472 19.000 0.160 0.000 1.020 126 A HN 1.519 nan 8.150 nan 0.000 0.489 127 K N 0.106 120.647 120.400 0.236 0.000 2.522 127 K HA 0.768 5.093 4.320 0.007 0.000 0.275 127 K C -1.792 174.975 176.600 0.278 0.000 1.006 127 K CA -0.866 55.568 56.287 0.245 0.000 0.890 127 K CB 1.460 34.035 32.500 0.125 0.000 1.475 127 K HN 0.496 nan 8.250 nan 0.000 0.441 128 L N 1.313 122.708 121.223 0.287 0.000 2.415 128 L HA 0.401 4.745 4.340 0.007 0.000 0.268 128 L C -1.069 175.897 176.870 0.160 0.000 0.984 128 L CA -0.005 54.963 54.840 0.214 0.000 0.853 128 L CB 1.899 44.141 42.059 0.305 0.000 1.215 128 L HN 0.806 nan 8.230 nan 0.000 0.419 129 S N 4.437 120.198 115.700 0.102 0.000 2.563 129 S HA 0.215 4.689 4.470 0.007 0.000 0.284 129 S C 0.127 174.817 174.600 0.150 0.000 1.331 129 S CA -0.406 57.848 58.200 0.089 0.000 1.047 129 S CB 0.346 63.581 63.200 0.058 0.000 0.859 129 S HN 0.626 nan 8.310 nan 0.000 0.514 130 L N 5.530 126.797 121.223 0.073 0.000 2.615 130 L HA 0.018 4.362 4.340 0.007 0.000 0.284 130 L C 0.384 177.344 176.870 0.149 0.000 1.237 130 L CA 1.158 56.015 54.840 0.028 0.000 0.905 130 L CB -0.551 41.481 42.059 -0.044 0.000 1.149 130 L HN 0.880 nan 8.230 nan 0.000 0.499 131 H N 3.085 122.116 119.070 -0.065 0.000 2.967 131 H HA 0.359 4.919 4.556 0.007 0.000 0.318 131 H C -1.638 173.457 175.328 -0.389 0.000 1.375 131 H CA -1.028 54.953 56.048 -0.111 0.000 1.132 131 H CB 1.244 30.907 29.762 -0.164 0.000 1.848 131 H HN 0.543 nan 8.280 nan 0.000 0.524 132 Q N 0.460 119.995 119.800 -0.442 0.000 2.266 132 Q HA 0.257 4.601 4.340 0.007 0.000 0.261 132 Q C -1.081 174.927 176.000 0.014 0.000 0.985 132 Q CA -0.960 54.609 55.803 -0.389 0.000 0.873 132 Q CB 1.604 30.047 28.738 -0.492 0.000 1.306 132 Q HN 0.410 nan 8.270 nan 0.000 0.447 133 D N 2.400 122.920 120.400 0.201 0.000 2.435 133 D HA 0.043 4.687 4.640 0.007 0.000 0.230 133 D C 0.363 176.714 176.300 0.085 0.000 1.215 133 D CA 0.205 54.319 54.000 0.191 0.000 0.947 133 D CB 0.360 41.316 40.800 0.259 0.000 1.048 133 D HN 0.445 nan 8.370 nan 0.000 0.512 134 K N 0.336 120.755 120.400 0.032 0.000 2.438 134 K HA 0.364 4.688 4.320 0.007 0.000 0.206 134 K C 1.129 177.762 176.600 0.055 0.000 1.081 134 K CA -0.378 55.926 56.287 0.028 0.000 1.053 134 K CB 0.732 33.233 32.500 0.001 0.000 0.908 134 K HN 0.092 nan 8.250 nan 0.000 0.556 135 A N 1.254 124.108 122.820 0.058 0.000 2.119 135 A HA 0.026 4.350 4.320 0.007 0.000 0.216 135 A C 0.038 177.805 177.584 0.304 0.000 1.152 135 A CA 0.579 52.709 52.037 0.154 0.000 0.708 135 A CB -0.207 18.810 19.000 0.028 0.000 0.805 135 A HN 0.345 nan 8.150 nan 0.000 0.460 136 E N 0.467 120.786 120.200 0.198 0.000 2.289 136 E HA 0.266 4.620 4.350 0.007 0.000 0.278 136 E C -1.606 175.034 176.600 0.067 0.000 1.032 136 E CA -1.950 54.501 56.400 0.086 0.000 0.854 136 E CB 0.723 30.430 29.700 0.012 0.000 1.046 136 E HN 0.203 nan 8.360 nan 0.000 0.409 137 P HA -0.069 nan 4.420 nan 0.000 0.222 137 P C -0.257 177.063 177.300 0.032 0.000 1.153 137 P CA 0.723 63.855 63.100 0.054 0.000 0.798 137 P CB 0.441 32.173 31.700 0.054 0.000 0.796 138 D N 0.311 120.720 120.400 0.016 0.000 2.485 138 D HA 0.166 4.810 4.640 0.007 0.000 0.221 138 D C 1.087 177.384 176.300 -0.005 0.000 1.112 138 D CA -0.365 53.641 54.000 0.011 0.000 0.911 138 D CB 0.201 41.010 40.800 0.014 0.000 1.019 138 D HN -0.054 nan 8.370 nan 0.000 0.516 139 L N 2.866 124.086 121.223 -0.004 0.000 2.610 139 L HA 0.070 4.414 4.340 0.007 0.000 0.232 139 L C 2.154 178.997 176.870 -0.046 0.000 1.149 139 L CA 0.247 55.072 54.840 -0.024 0.000 0.872 139 L CB 0.043 42.100 42.059 -0.004 0.000 0.992 139 L HN 0.173 nan 8.230 nan 0.000 0.447 140 R N 0.715 121.199 120.500 -0.027 0.000 2.148 140 R HA 0.054 4.398 4.340 0.007 0.000 0.227 140 R C 1.078 177.332 176.300 -0.077 0.000 1.103 140 R CA 0.571 56.658 56.100 -0.022 0.000 0.983 140 R CB -0.236 30.071 30.300 0.012 0.000 0.874 140 R HN 0.225 nan 8.270 nan 0.000 0.451 141 A N 3.279 126.034 122.820 -0.109 0.000 2.409 141 A HA 0.265 4.589 4.320 0.007 0.000 0.262 141 A C -2.052 175.202 177.584 -0.550 0.000 1.113 141 A CA -1.463 50.434 52.037 -0.234 0.000 0.790 141 A CB 0.078 19.070 19.000 -0.014 0.000 1.046 141 A HN -0.012 nan 8.150 nan 0.000 0.496 142 P HA 0.307 nan 4.420 nan 0.000 0.277 142 P C -0.638 175.960 177.300 -1.170 0.000 1.271 142 P CA -0.291 62.080 63.100 -1.214 0.000 0.795 142 P CB 0.677 31.297 31.700 -1.800 0.000 1.101 143 I N 0.599 120.495 120.570 -1.123 0.000 2.359 143 I HA 0.237 4.411 4.170 0.007 0.000 0.294 143 I C 0.181 175.737 176.117 -0.936 0.000 0.987 143 I CA -0.784 59.883 61.300 -1.055 0.000 1.225 143 I CB 1.149 38.203 38.000 -1.577 0.000 1.366 143 I HN 0.028 nan 8.210 nan 0.000 0.466 144 V N 5.169 124.808 119.914 -0.458 0.000 2.417 144 V HA 0.398 4.523 4.120 0.007 0.000 0.291 144 V C 0.191 176.244 176.094 -0.069 0.000 1.024 144 V CA -0.383 61.790 62.300 -0.212 0.000 0.861 144 V CB 1.713 33.548 31.823 0.019 0.000 0.985 144 V HN 0.828 nan 8.190 nan 0.000 0.436 145 S N 4.228 119.860 115.700 -0.113 0.000 2.756 145 S HA 0.644 5.119 4.470 0.007 0.000 0.303 145 S C -0.863 173.698 174.600 -0.065 0.000 1.135 145 S CA -0.419 57.738 58.200 -0.072 0.000 1.066 145 S CB 1.141 64.331 63.200 -0.017 0.000 1.008 145 S HN 0.461 nan 8.310 nan 0.000 0.482 146 V N 4.355 124.247 119.914 -0.037 0.000 2.398 146 V HA 0.539 4.663 4.120 0.007 0.000 0.286 146 V C 0.189 176.245 176.094 -0.063 0.000 1.026 146 V CA -0.655 61.621 62.300 -0.040 0.000 0.868 146 V CB 1.697 33.523 31.823 0.005 0.000 0.982 146 V HN 0.821 nan 8.190 nan 0.000 0.443 147 S N 5.858 121.508 115.700 -0.084 0.000 2.489 147 S HA 0.796 5.270 4.470 0.007 0.000 0.291 147 S C -0.512 174.038 174.600 -0.084 0.000 1.151 147 S CA -0.481 57.674 58.200 -0.075 0.000 1.082 147 S CB 0.820 63.962 63.200 -0.097 0.000 1.019 147 S HN 0.521 nan 8.310 nan 0.000 0.492 148 L N 2.092 123.305 121.223 -0.016 0.000 2.422 148 L HA 0.750 5.094 4.340 0.007 0.000 0.264 148 L C 0.701 177.599 176.870 0.047 0.000 0.984 148 L CA -0.562 54.294 54.840 0.027 0.000 0.819 148 L CB 1.820 43.938 42.059 0.099 0.000 1.330 148 L HN 0.922 nan 8.230 nan 0.000 0.410 149 G N 1.875 110.670 108.800 -0.007 0.000 2.496 149 G HA2 -0.214 3.750 3.960 0.007 0.000 0.243 149 G HA3 -0.214 3.750 3.960 0.007 0.000 0.243 149 G C -0.352 174.323 174.900 -0.376 0.000 1.176 149 G CA -0.558 44.274 45.100 -0.446 0.000 0.940 149 G HN 0.489 nan 8.290 nan 0.000 0.573 150 L N 3.369 124.488 121.223 -0.173 0.000 2.506 150 L HA 0.284 4.628 4.340 0.007 0.000 0.281 150 L C -1.225 175.618 176.870 -0.045 0.000 1.228 150 L CA -0.998 53.805 54.840 -0.061 0.000 0.850 150 L CB 0.127 42.161 42.059 -0.042 0.000 1.110 150 L HN 0.497 nan 8.230 nan 0.000 0.496 151 P HA 0.296 nan 4.420 nan 0.000 0.278 151 P C -1.271 176.012 177.300 -0.027 0.000 1.238 151 P CA -0.362 62.739 63.100 0.002 0.000 0.794 151 P CB 1.502 33.225 31.700 0.039 0.000 0.955 152 A N 3.175 125.973 122.820 -0.038 0.000 2.515 152 A HA 0.590 4.914 4.320 0.007 0.000 0.298 152 A C -0.577 177.010 177.584 0.005 0.000 1.059 152 A CA -0.766 51.240 52.037 -0.052 0.000 0.698 152 A CB 1.100 20.009 19.000 -0.151 0.000 1.289 152 A HN 0.372 nan 8.150 nan 0.000 0.404 153 I N 2.007 122.587 120.570 0.017 0.000 2.379 153 I HA 0.157 4.331 4.170 0.007 0.000 0.290 153 I C -0.601 175.582 176.117 0.110 0.000 1.063 153 I CA 0.148 61.480 61.300 0.054 0.000 1.351 153 I CB 0.079 38.095 38.000 0.027 0.000 1.410 153 I HN 0.587 nan 8.210 nan 0.000 0.505 154 F N 7.081 127.017 119.950 -0.024 0.000 2.391 154 F HA 0.333 4.864 4.527 0.006 0.000 0.359 154 F C 0.421 176.237 175.800 0.027 0.000 1.122 154 F CA -0.540 57.460 58.000 0.001 0.000 1.120 154 F CB 0.721 39.715 39.000 -0.010 0.000 1.142 154 F HN 0.449 nan 8.300 nan 0.000 0.483 155 Q N 5.562 125.121 119.800 -0.401 0.000 2.288 155 Q HA 0.358 4.702 4.340 0.007 0.000 0.254 155 Q C -1.537 174.088 176.000 -0.625 0.000 0.932 155 Q CA -0.185 55.393 55.803 -0.374 0.000 0.902 155 Q CB 1.703 30.294 28.738 -0.245 0.000 1.203 155 Q HN 0.675 nan 8.270 nan 0.000 0.415 156 F N 1.132 120.772 119.950 -0.517 0.000 2.617 156 F HA 0.580 5.111 4.527 0.006 0.000 0.325 156 F C -0.098 175.557 175.800 -0.242 0.000 1.179 156 F CA -0.356 57.371 58.000 -0.455 0.000 0.965 156 F CB 1.234 40.005 39.000 -0.381 0.000 1.232 156 F HN 0.587 nan 8.300 nan 0.000 0.461 157 G N 2.418 110.883 108.800 -0.558 0.000 3.247 157 G HA2 0.655 4.620 3.960 0.007 0.000 0.163 157 G HA3 0.655 4.620 3.960 0.007 0.000 0.163 157 G C -0.275 174.238 174.900 -0.645 0.000 1.206 157 G CA -0.181 44.666 45.100 -0.421 0.000 0.918 157 G HN 0.950 nan 8.290 nan 0.000 0.625 158 G N -1.711 106.671 108.800 -0.698 0.000 3.209 158 G HA2 0.448 4.412 3.960 0.007 0.000 0.236 158 G HA3 0.448 4.412 3.960 0.007 0.000 0.236 158 G C 0.690 175.061 174.900 -0.882 0.000 1.329 158 G CA -0.582 43.785 45.100 -1.222 0.000 1.015 158 G HN 0.391 nan 8.290 nan 0.000 0.571 159 L N -0.414 120.397 121.223 -0.686 0.000 2.141 159 L HA 0.076 4.421 4.340 0.007 0.000 0.209 159 L C 1.025 177.955 176.870 0.101 0.000 1.094 159 L CA 1.111 55.876 54.840 -0.125 0.000 0.763 159 L CB -0.273 41.791 42.059 0.008 0.000 0.908 159 L HN 0.388 nan 8.230 nan 0.000 0.437 160 K N -0.782 119.608 120.400 -0.018 0.000 2.123 160 K HA 0.256 4.580 4.320 0.007 0.000 0.259 160 K C 0.435 176.833 176.600 -0.336 0.000 0.960 160 K CA -0.739 55.525 56.287 -0.037 0.000 0.872 160 K CB 1.758 34.209 32.500 -0.083 0.000 1.079 160 K HN -0.185 nan 8.250 nan 0.000 0.440 161 R N 1.621 121.740 120.500 -0.636 0.000 2.140 161 R HA -0.240 4.104 4.340 0.007 0.000 0.250 161 R C 1.363 177.317 176.300 -0.576 0.000 1.150 161 R CA 2.555 58.036 56.100 -1.032 0.000 0.966 161 R CB -0.160 29.753 30.300 -0.645 0.000 0.869 161 R HN 0.862 nan 8.270 nan 0.000 0.445 162 N N -0.043 118.449 118.700 -0.347 0.000 2.336 162 N HA -0.044 4.700 4.740 0.007 0.000 0.189 162 N C -0.726 174.659 175.510 -0.209 0.000 1.113 162 N CA 0.097 53.004 53.050 -0.240 0.000 0.858 162 N CB -0.126 38.260 38.487 -0.168 0.000 0.970 162 N HN 0.051 nan 8.380 nan 0.000 0.471 163 D N 2.950 123.207 120.400 -0.238 0.000 2.472 163 D HA 0.108 4.752 4.640 0.007 0.000 0.237 163 D C -1.950 174.232 176.300 -0.196 0.000 1.141 163 D CA -0.772 53.101 54.000 -0.211 0.000 0.875 163 D CB 0.506 41.147 40.800 -0.265 0.000 1.192 163 D HN 0.215 nan 8.370 nan 0.000 0.450 164 P HA -0.008 nan 4.420 nan 0.000 0.264 164 P C -0.406 176.814 177.300 -0.132 0.000 1.179 164 P CA 0.299 63.328 63.100 -0.119 0.000 0.763 164 P CB 0.459 32.109 31.700 -0.084 0.000 0.806 165 L N 3.018 124.172 121.223 -0.115 0.000 2.317 165 L HA 0.404 4.748 4.340 0.007 0.000 0.281 165 L C 0.821 177.654 176.870 -0.062 0.000 1.024 165 L CA -0.782 53.990 54.840 -0.114 0.000 0.810 165 L CB 1.329 43.308 42.059 -0.132 0.000 1.240 165 L HN 0.188 nan 8.230 nan 0.000 0.427 166 K N 2.977 123.359 120.400 -0.030 0.000 2.227 166 K HA 0.430 4.754 4.320 0.007 0.000 0.280 166 K C -0.615 175.980 176.600 -0.008 0.000 1.041 166 K CA -0.573 55.718 56.287 0.007 0.000 0.905 166 K CB 1.300 33.837 32.500 0.062 0.000 1.068 166 K HN 0.402 nan 8.250 nan 0.000 0.470 167 R N 2.811 123.309 120.500 -0.003 0.000 2.202 167 R HA 0.254 4.598 4.340 0.007 0.000 0.334 167 R C -0.910 175.412 176.300 0.036 0.000 1.036 167 R CA -0.659 55.443 56.100 0.003 0.000 0.878 167 R CB 0.390 30.688 30.300 -0.003 0.000 1.067 167 R HN 0.164 nan 8.270 nan 0.000 0.457 168 L N 4.064 125.329 121.223 0.069 0.000 2.322 168 L HA 0.361 4.706 4.340 0.007 0.000 0.281 168 L C -0.739 176.189 176.870 0.097 0.000 1.014 168 L CA -0.799 54.097 54.840 0.094 0.000 0.815 168 L CB 1.467 43.611 42.059 0.142 0.000 1.247 168 L HN 0.446 nan 8.230 nan 0.000 0.421 169 L N 4.965 126.227 121.223 0.066 0.000 2.282 169 L HA 0.409 4.753 4.340 0.007 0.000 0.287 169 L C -0.703 176.189 176.870 0.036 0.000 1.075 169 L CA 0.259 55.131 54.840 0.053 0.000 0.839 169 L CB -0.009 42.079 42.059 0.049 0.000 1.219 169 L HN 0.405 nan 8.230 nan 0.000 0.434 170 L N 5.225 126.462 121.223 0.023 0.000 2.292 170 L HA 0.480 4.824 4.340 0.007 0.000 0.284 170 L C 0.152 177.013 176.870 -0.015 0.000 1.065 170 L CA -0.362 54.463 54.840 -0.025 0.000 0.806 170 L CB 1.074 43.086 42.059 -0.078 0.000 1.175 170 L HN 0.608 nan 8.230 nan 0.000 0.431 171 E N 0.059 120.255 120.200 -0.007 0.000 2.339 171 E HA 0.229 4.583 4.350 0.007 0.000 0.262 171 E C -1.010 175.626 176.600 0.060 0.000 0.934 171 E CA -1.119 55.309 56.400 0.046 0.000 0.802 171 E CB 1.743 31.494 29.700 0.087 0.000 1.275 171 E HN 0.448 nan 8.360 nan 0.000 0.427 172 H N -0.044 119.032 119.070 0.009 0.000 3.231 172 H HA 0.019 4.579 4.556 0.007 0.000 0.280 172 H C 1.030 176.433 175.328 0.125 0.000 0.901 172 H CA 2.107 58.153 56.048 -0.003 0.000 1.414 172 H CB -0.213 29.535 29.762 -0.023 0.000 1.433 172 H HN 0.732 nan 8.280 nan 0.000 0.549 173 G N 3.809 112.407 108.800 -0.337 0.000 2.234 173 G HA2 -0.270 3.694 3.960 0.007 0.000 0.235 173 G HA3 -0.270 3.694 3.960 0.007 0.000 0.235 173 G C -0.061 174.804 174.900 -0.058 0.000 0.997 173 G CA 0.044 45.040 45.100 -0.173 0.000 0.623 173 G HN 0.699 nan 8.290 nan 0.000 0.514 174 D N 0.715 121.070 120.400 -0.075 0.000 2.425 174 D HA 0.454 5.098 4.640 0.007 0.000 0.247 174 D C 0.362 176.601 176.300 -0.102 0.000 1.147 174 D CA 0.376 54.312 54.000 -0.106 0.000 0.879 174 D CB 1.727 42.449 40.800 -0.130 0.000 1.179 174 D HN 0.245 nan 8.370 nan 0.000 0.456 175 V N 3.027 122.879 119.914 -0.103 0.000 2.487 175 V HA 0.323 4.447 4.120 0.007 0.000 0.298 175 V C 0.137 176.130 176.094 -0.167 0.000 1.028 175 V CA -0.838 61.392 62.300 -0.118 0.000 0.860 175 V CB 2.032 33.795 31.823 -0.100 0.000 0.991 175 V HN 0.230 nan 8.190 nan 0.000 0.427 176 V N 5.248 125.071 119.914 -0.150 0.000 2.483 176 V HA 0.636 4.760 4.120 0.007 0.000 0.295 176 V C -0.339 175.737 176.094 -0.030 0.000 1.035 176 V CA -0.580 61.660 62.300 -0.100 0.000 0.896 176 V CB 1.958 33.694 31.823 -0.145 0.000 0.986 176 V HN 0.603 nan 8.190 nan 0.000 0.447 177 V N 4.229 124.138 119.914 -0.009 0.000 2.525 177 V HA 0.599 4.723 4.120 0.007 0.000 0.299 177 V C -0.957 175.175 176.094 0.063 0.000 1.034 177 V CA -0.572 61.657 62.300 -0.119 0.000 0.863 177 V CB 1.589 33.316 31.823 -0.161 0.000 0.999 177 V HN 1.060 nan 8.190 nan 0.000 0.423 178 W N 3.269 124.417 121.300 -0.253 0.000 3.033 178 W HA 0.994 5.659 4.660 0.008 0.000 0.336 178 W C -0.041 176.293 176.519 -0.309 0.000 1.173 178 W CA -0.411 56.827 57.345 -0.179 0.000 1.185 178 W CB 1.805 31.255 29.460 -0.016 0.000 1.425 178 W HN 0.939 nan 8.180 nan 0.000 0.536 179 G N -0.109 108.668 108.800 -0.039 0.000 2.321 179 G HA2 0.540 4.504 3.960 0.007 0.000 0.296 179 G HA3 0.540 4.504 3.960 0.007 0.000 0.296 179 G C 0.217 175.142 174.900 0.042 0.000 1.287 179 G CA 0.068 45.054 45.100 -0.190 0.000 0.846 179 G HN 1.995 nan 8.290 nan 0.000 0.508 180 G N -0.177 108.653 108.800 0.049 0.000 2.629 180 G HA2 -0.312 3.652 3.960 0.007 0.000 0.313 180 G HA3 -0.312 3.652 3.960 0.007 0.000 0.313 180 G C 1.133 176.011 174.900 -0.036 0.000 1.217 180 G CA 1.228 46.355 45.100 0.046 0.000 0.994 180 G HN 0.976 nan 8.290 nan 0.000 0.549 181 E N 1.093 121.256 120.200 -0.061 0.000 2.150 181 E HA -0.070 4.285 4.350 0.007 0.000 0.193 181 E C 2.803 179.147 176.600 -0.427 0.000 0.985 181 E CA 1.632 57.959 56.400 -0.123 0.000 0.814 181 E CB -0.325 29.343 29.700 -0.055 0.000 0.752 181 E HN 0.668 nan 8.360 nan 0.000 0.466 182 S N 0.591 115.960 115.700 -0.552 0.000 2.671 182 S HA 0.087 4.562 4.470 0.007 0.000 0.220 182 S C 1.561 175.914 174.600 -0.412 0.000 0.951 182 S CA -0.122 57.371 58.200 -1.179 0.000 0.932 182 S CB 0.316 63.178 63.200 -0.564 0.000 0.777 182 S HN -0.024 nan 8.310 nan 0.000 0.508 183 R N 1.905 122.318 120.500 -0.145 0.000 2.096 183 R HA 0.161 4.505 4.340 0.007 0.000 0.235 183 R C 1.351 177.749 176.300 0.163 0.000 1.127 183 R CA 1.468 57.597 56.100 0.049 0.000 0.968 183 R CB -0.809 29.462 30.300 -0.048 0.000 0.861 183 R HN 0.538 nan 8.270 nan 0.000 0.440 184 L N 0.457 121.751 121.223 0.118 0.000 2.791 184 L HA 0.296 4.640 4.340 0.007 0.000 0.239 184 L C -0.182 176.802 176.870 0.190 0.000 1.203 184 L CA -0.602 54.321 54.840 0.137 0.000 1.002 184 L CB -0.084 42.026 42.059 0.085 0.000 1.295 184 L HN 0.053 nan 8.230 nan 0.000 0.504 185 F N -0.630 119.261 119.950 -0.099 0.000 2.471 185 F HA 0.063 4.594 4.527 0.007 0.000 0.353 185 F C 0.650 176.207 175.800 -0.404 0.000 1.113 185 F CA -0.848 56.949 58.000 -0.338 0.000 1.262 185 F CB 0.464 39.091 39.000 -0.621 0.000 1.146 185 F HN -0.080 nan 8.300 nan 0.000 0.578 186 Y N 2.946 123.059 120.300 -0.311 0.000 2.497 186 Y HA 0.119 4.674 4.550 0.008 0.000 0.334 186 Y C 0.703 176.300 175.900 -0.505 0.000 1.199 186 Y CA 0.236 58.112 58.100 -0.372 0.000 1.425 186 Y CB 0.278 38.529 38.460 -0.349 0.000 1.291 186 Y HN 0.417 nan 8.280 nan 0.000 0.562 187 H N -0.123 118.679 119.070 -0.448 0.000 2.950 187 H HA 0.754 5.314 4.556 0.006 0.000 0.307 187 H C -0.901 174.185 175.328 -0.402 0.000 1.403 187 H CA -0.918 54.779 56.048 -0.584 0.000 1.145 187 H CB 1.366 30.739 29.762 -0.649 0.000 1.844 187 H HN 0.826 nan 8.280 nan 0.000 0.515 188 G N 0.085 108.692 108.800 -0.321 0.000 2.349 188 G HA2 0.391 4.355 3.960 0.007 0.000 0.294 188 G HA3 0.391 4.355 3.960 0.007 0.000 0.294 188 G C -2.049 172.903 174.900 0.086 0.000 1.380 188 G CA -0.686 44.409 45.100 -0.009 0.000 0.811 188 G HN 0.453 nan 8.290 nan 0.000 0.519 189 I N 1.012 121.686 120.570 0.173 0.000 2.436 189 I HA 0.355 4.529 4.170 0.007 0.000 0.289 189 I C 0.267 176.425 176.117 0.068 0.000 1.010 189 I CA -0.488 60.890 61.300 0.130 0.000 1.098 189 I CB 1.495 39.538 38.000 0.071 0.000 1.266 189 I HN 0.575 nan 8.210 nan 0.000 0.434 190 Q N 6.123 125.939 119.800 0.027 0.000 2.368 190 Q HA 0.284 4.628 4.340 0.007 0.000 0.237 190 Q C -2.177 173.835 176.000 0.019 0.000 0.987 190 Q CA -1.497 54.318 55.803 0.019 0.000 0.896 190 Q CB 0.500 29.241 28.738 0.006 0.000 1.241 190 Q HN 0.292 nan 8.270 nan 0.000 0.485 191 P HA -0.127 nan 4.420 nan 0.000 0.258 191 P C -0.900 176.411 177.300 0.019 0.000 1.172 191 P CA 0.238 63.361 63.100 0.038 0.000 0.762 191 P CB 0.200 31.919 31.700 0.032 0.000 0.764 192 L N 5.077 126.312 121.223 0.020 0.000 2.462 192 L HA 0.040 4.384 4.340 0.007 0.000 0.272 192 L C 0.639 177.515 176.870 0.010 0.000 1.166 192 L CA 0.492 55.329 54.840 -0.005 0.000 0.880 192 L CB -0.071 41.984 42.059 -0.006 0.000 1.142 192 L HN 0.244 nan 8.230 nan 0.000 0.473 193 K N 4.970 125.374 120.400 0.007 0.000 2.326 193 K HA 0.412 4.737 4.320 0.007 0.000 0.275 193 K C 0.002 176.615 176.600 0.022 0.000 1.018 193 K CA -0.260 56.037 56.287 0.017 0.000 0.962 193 K CB 0.542 33.054 32.500 0.020 0.000 0.953 193 K HN 0.759 nan 8.250 nan 0.000 0.475 194 A N 1.784 124.621 122.820 0.028 0.000 2.483 194 A HA 0.493 4.818 4.320 0.007 0.000 0.238 194 A C 0.571 178.186 177.584 0.052 0.000 1.070 194 A CA 0.719 52.778 52.037 0.037 0.000 0.770 194 A CB 0.212 19.234 19.000 0.037 0.000 1.008 194 A HN 0.854 nan 8.150 nan 0.000 0.497 195 G N -0.758 108.084 108.800 0.071 0.000 2.489 195 G HA2 0.505 4.469 3.960 0.007 0.000 0.305 195 G HA3 0.505 4.469 3.960 0.007 0.000 0.305 195 G C -1.554 173.450 174.900 0.174 0.000 1.311 195 G CA -0.432 44.734 45.100 0.111 0.000 0.813 195 G HN 1.177 nan 8.290 nan 0.000 0.480 196 F N 0.682 120.654 119.950 0.036 0.000 2.551 196 F HA 0.783 5.314 4.527 0.007 0.000 0.316 196 F C -0.721 175.121 175.800 0.072 0.000 1.089 196 F CA -0.730 57.292 58.000 0.037 0.000 0.915 196 F CB 2.250 41.255 39.000 0.009 0.000 1.186 196 F HN 0.611 nan 8.300 nan 0.000 0.456 197 H N 6.407 124.935 119.070 -0.904 0.000 2.771 197 H HA 0.333 4.894 4.556 0.007 0.000 0.361 197 H C -2.437 172.236 175.328 -1.093 0.000 1.108 197 H CA -1.995 53.631 56.048 -0.703 0.000 1.201 197 H CB 2.944 32.483 29.762 -0.371 0.000 1.681 197 H HN 0.326 nan 8.280 nan 0.000 0.534 198 P HA -0.133 nan 4.420 nan 0.000 0.218 198 P C 1.305 178.457 177.300 -0.248 0.000 1.148 198 P CA 0.678 63.508 63.100 -0.450 0.000 0.822 198 P CB 0.495 32.037 31.700 -0.263 0.000 0.784 199 L N -1.425 119.742 121.223 -0.094 0.000 2.416 199 L HA 0.105 4.449 4.340 0.007 0.000 0.216 199 L C 1.664 178.576 176.870 0.069 0.000 1.098 199 L CA 1.700 56.563 54.840 0.039 0.000 0.840 199 L CB -0.959 41.147 42.059 0.078 0.000 0.981 199 L HN 0.050 nan 8.230 nan 0.000 0.462 200 T N -5.387 109.190 114.554 0.039 0.000 3.043 200 T HA 0.301 4.655 4.350 0.007 0.000 0.272 200 T C 1.327 175.960 174.700 -0.112 0.000 0.990 200 T CA 0.528 62.623 62.100 -0.008 0.000 0.897 200 T CB 0.339 69.178 68.868 -0.049 0.000 1.111 200 T HN 0.105 nan 8.240 nan 0.000 0.529 201 I N 1.543 121.959 120.570 -0.257 0.000 4.713 201 I HA -0.380 3.794 4.170 0.007 0.000 0.044 201 I C 0.475 176.448 176.117 -0.240 0.000 0.627 201 I CA 2.156 63.269 61.300 -0.312 0.000 0.714 201 I CB -1.332 36.647 38.000 -0.035 0.000 0.668 201 I HN 0.600 nan 8.210 nan 0.000 0.156 202 D N -0.476 119.859 120.400 -0.109 0.000 2.615 202 D HA 0.421 5.065 4.640 0.007 0.000 0.274 202 D C -0.420 175.837 176.300 -0.072 0.000 1.512 202 D CA -0.084 53.892 54.000 -0.040 0.000 0.803 202 D CB 0.200 41.013 40.800 0.022 0.000 1.182 202 D HN 0.455 nan 8.370 nan 0.000 0.473 203 C N 0.267 119.486 119.300 -0.134 0.000 3.154 203 C HA 0.793 5.258 4.460 0.007 0.000 0.312 203 C C -1.466 173.392 174.990 -0.220 0.000 1.349 203 C CA -0.761 58.142 59.018 -0.193 0.000 1.518 203 C CB 1.720 29.271 27.740 -0.314 0.000 1.934 203 C HN 0.398 nan 8.230 nan 0.000 0.462 204 R N 1.920 122.293 120.500 -0.210 0.000 2.561 204 R HA 0.578 4.922 4.340 0.007 0.000 0.297 204 R C -2.049 174.176 176.300 -0.124 0.000 0.969 204 R CA -0.283 55.733 56.100 -0.139 0.000 0.879 204 R CB 1.063 31.314 30.300 -0.082 0.000 1.178 204 R HN 0.810 nan 8.270 nan 0.000 0.445 205 Y N 2.086 122.423 120.300 0.062 0.000 2.387 205 Y HA 0.330 4.884 4.550 0.007 0.000 0.330 205 Y C 0.462 176.415 175.900 0.088 0.000 1.133 205 Y CA -0.542 57.615 58.100 0.094 0.000 1.152 205 Y CB 1.745 40.242 38.460 0.063 0.000 1.215 205 Y HN 0.548 nan 8.280 nan 0.000 0.466 206 N N 3.194 122.081 118.700 0.311 0.000 2.295 206 N HA 0.350 5.094 4.740 0.007 0.000 0.293 206 N C -2.126 173.406 175.510 0.037 0.000 1.040 206 N CA -0.434 52.709 53.050 0.154 0.000 0.840 206 N CB 1.327 39.947 38.487 0.222 0.000 1.468 206 N HN 0.703 nan 8.380 nan 0.000 0.478 207 L N 2.362 123.514 121.223 -0.118 0.000 2.272 207 L HA 0.378 4.722 4.340 0.007 0.000 0.289 207 L C 0.033 176.683 176.870 -0.367 0.000 1.032 207 L CA -0.523 54.096 54.840 -0.369 0.000 0.810 207 L CB 1.621 43.301 42.059 -0.632 0.000 1.205 207 L HN 0.461 nan 8.230 nan 0.000 0.422 208 T N 3.416 117.747 114.554 -0.372 0.000 2.874 208 T HA 0.462 4.816 4.350 0.007 0.000 0.321 208 T C -0.312 174.204 174.700 -0.306 0.000 1.075 208 T CA -0.281 61.673 62.100 -0.244 0.000 0.966 208 T CB -0.049 68.754 68.868 -0.109 0.000 1.001 208 T HN 0.091 nan 8.240 nan 0.000 0.476 209 F N 2.926 122.853 119.950 -0.038 0.000 2.396 209 F HA 0.586 5.116 4.527 0.006 0.000 0.343 209 F C 1.215 177.087 175.800 0.120 0.000 1.104 209 F CA -0.733 57.292 58.000 0.042 0.000 1.161 209 F CB 0.933 39.975 39.000 0.071 0.000 1.146 209 F HN 0.182 nan 8.300 nan 0.000 0.522 210 R N 1.158 121.848 120.500 0.317 0.000 2.740 210 R HA 0.257 4.601 4.340 0.007 0.000 0.273 210 R C -1.248 175.200 176.300 0.246 0.000 0.998 210 R CA -1.153 55.109 56.100 0.270 0.000 0.900 210 R CB 2.322 32.680 30.300 0.097 0.000 1.223 210 R HN 0.584 nan 8.270 nan 0.000 0.466 211 Q N 1.367 121.342 119.800 0.292 0.000 2.377 211 Q HA 0.308 4.653 4.340 0.007 0.000 0.249 211 Q C -0.331 175.652 176.000 -0.029 0.000 1.005 211 Q CA -0.030 55.849 55.803 0.127 0.000 0.912 211 Q CB 1.391 30.244 28.738 0.191 0.000 1.223 211 Q HN 0.839 nan 8.270 nan 0.000 0.459 212 A N 3.484 126.213 122.820 -0.152 0.000 2.140 212 A HA 0.335 4.659 4.320 0.007 0.000 0.209 212 A C 0.785 178.189 177.584 -0.300 0.000 1.181 212 A CA 0.724 52.493 52.037 -0.447 0.000 0.824 212 A CB 0.383 18.828 19.000 -0.924 0.000 0.879 212 A HN 0.753 nan 8.150 nan 0.000 0.480 213 G N -0.364 108.364 108.800 -0.120 0.000 2.890 213 G HA2 0.497 4.461 3.960 0.007 0.000 0.189 213 G HA3 0.497 4.461 3.960 0.007 0.000 0.189 213 G C -0.732 174.169 174.900 0.001 0.000 1.342 213 G CA -0.582 44.501 45.100 -0.029 0.000 1.026 213 G HN 0.052 nan 8.290 nan 0.000 0.579 214 K N 0.736 121.150 120.400 0.024 0.000 2.143 214 K HA 0.326 4.650 4.320 0.007 0.000 0.272 214 K C -0.168 176.444 176.600 0.021 0.000 1.001 214 K CA -0.516 55.785 56.287 0.023 0.000 0.915 214 K CB 1.993 34.509 32.500 0.026 0.000 1.047 214 K HN 0.442 nan 8.250 nan 0.000 0.458 215 K N 2.054 122.466 120.400 0.021 0.000 2.185 215 K HA 0.116 4.440 4.320 0.007 0.000 0.271 215 K C -0.256 176.352 176.600 0.013 0.000 1.013 215 K CA -0.097 56.203 56.287 0.020 0.000 0.943 215 K CB 0.786 33.305 32.500 0.031 0.000 0.998 215 K HN 0.489 nan 8.250 nan 0.000 0.468 216 E N 0.000 120.204 120.200 0.006 0.000 2.725 216 E HA 0.000 4.354 4.350 0.007 0.000 0.291 216 E CA 0.000 56.401 56.400 0.001 0.000 0.976 216 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 216 E HN 0.000 nan 8.360 nan 0.000 0.440