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 3crx_1_B DATA FIRST_RESID 19 DATA SEQUENCE TSDEVRKNLM DMFRDRQAFS EHTWKMLLSV CRSWAAWCKL NNRKWFPAEP DATA SEQUENCE EDVRDYLLYL QARGLAVKTI QQHLGQLNML HRRSGLPRPS DSNAVSLVMR DATA SEQUENCE RIRKENVDAG ERAKQALAFE RTDFDQVRSL MENSDRCQDI RNLAFLGIAY DATA SEQUENCE NTLLKIAEIA RIRVKDISRT DGGRMLIHIG RTKTLVSTAG VEKALSLGVT DATA SEQUENCE KLVERWISVS GVADDPNNYL FCRVRKNGVA APSATSQLST RALEGIFEAT DATA SEQUENCE HRLIYGAKDD SGQRYLAWSG HSARVGAARD MARAGVSIPE IMQAGGWTNV DATA SEQUENCE NIVMNYIRNL DSETGAMVRL LED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.703 174.700 0.006 0.000 1.109 19 T CA 0.000 62.103 62.100 0.005 0.000 1.349 19 T CB 0.000 68.870 68.868 0.003 0.000 0.612 20 S N -0.409 115.296 115.700 0.008 0.000 2.527 20 S HA 0.177 4.648 4.470 0.000 0.000 0.227 20 S C 1.012 175.624 174.600 0.020 0.000 1.059 20 S CA 0.250 58.456 58.200 0.010 0.000 0.919 20 S CB 0.260 63.463 63.200 0.005 0.000 0.805 20 S HN 0.340 nan 8.310 nan 0.000 0.500 21 D N 1.258 121.670 120.400 0.020 0.000 2.338 21 D HA 0.145 4.785 4.640 0.000 0.000 0.224 21 D C 1.802 178.119 176.300 0.029 0.000 0.967 21 D CA 0.287 54.302 54.000 0.025 0.000 0.896 21 D CB 0.017 40.830 40.800 0.021 0.000 1.028 21 D HN 0.139 nan 8.370 nan 0.000 0.493 22 E N 0.443 120.659 120.200 0.026 0.000 2.277 22 E HA -0.268 4.082 4.350 0.000 0.000 0.216 22 E C 2.020 178.643 176.600 0.040 0.000 1.068 22 E CA 0.944 57.363 56.400 0.031 0.000 0.866 22 E CB -0.172 29.544 29.700 0.027 0.000 0.749 22 E HN 0.174 nan 8.360 nan 0.000 0.465 23 V N 0.405 120.345 119.914 0.044 0.000 2.343 23 V HA -0.263 3.857 4.120 0.000 0.000 0.247 23 V C 2.378 178.507 176.094 0.058 0.000 1.051 23 V CA 1.912 64.250 62.300 0.062 0.000 1.036 23 V CB -0.319 31.555 31.823 0.086 0.000 0.654 23 V HN 0.121 nan 8.190 nan 0.000 0.451 24 R N 0.292 120.821 120.500 0.049 0.000 2.083 24 R HA -0.144 4.196 4.340 0.000 0.000 0.237 24 R C 2.334 178.658 176.300 0.041 0.000 1.137 24 R CA 1.636 57.758 56.100 0.036 0.000 0.951 24 R CB -0.635 29.683 30.300 0.031 0.000 0.851 24 R HN 0.466 nan 8.270 nan 0.000 0.434 25 K N 0.075 120.502 120.400 0.045 0.000 2.057 25 K HA -0.120 4.200 4.320 0.000 0.000 0.206 25 K C 1.491 178.132 176.600 0.067 0.000 1.050 25 K CA 1.764 58.082 56.287 0.052 0.000 0.935 25 K CB -0.083 32.445 32.500 0.046 0.000 0.715 25 K HN 0.077 nan 8.250 nan 0.000 0.439 26 N N 0.875 119.613 118.700 0.064 0.000 2.069 26 N HA -0.158 4.582 4.740 0.000 0.000 0.191 26 N C 1.560 177.126 175.510 0.094 0.000 1.031 26 N CA 0.912 54.008 53.050 0.076 0.000 0.852 26 N CB -0.230 38.297 38.487 0.066 0.000 1.018 26 N HN 0.071 nan 8.380 nan 0.000 0.423 27 L N 0.154 121.421 121.223 0.074 0.000 2.191 27 L HA 0.028 4.368 4.340 0.000 0.000 0.212 27 L C 1.879 178.832 176.870 0.140 0.000 1.103 27 L CA 1.298 56.186 54.840 0.079 0.000 0.769 27 L CB -0.656 41.405 42.059 0.003 0.000 0.908 27 L HN 0.256 nan 8.230 nan 0.000 0.438 28 M N -1.088 118.582 119.600 0.117 0.000 2.200 28 M HA -0.112 4.368 4.480 0.000 0.000 0.265 28 M C 1.658 178.073 176.300 0.192 0.000 1.066 28 M CA 1.225 56.614 55.300 0.148 0.000 1.127 28 M CB -0.886 31.771 32.600 0.096 0.000 1.379 28 M HN 0.146 nan 8.290 nan 0.000 0.420 29 D N -0.625 119.869 120.400 0.157 0.000 2.183 29 D HA -0.095 4.545 4.640 0.000 0.000 0.203 29 D C 2.005 178.426 176.300 0.203 0.000 0.969 29 D CA 0.754 54.844 54.000 0.149 0.000 0.842 29 D CB -0.080 40.788 40.800 0.114 0.000 0.957 29 D HN 0.282 nan 8.370 nan 0.000 0.484 30 M N -0.720 119.036 119.600 0.260 0.000 2.200 30 M HA -0.121 4.359 4.480 0.000 0.000 0.265 30 M C 1.832 178.429 176.300 0.496 0.000 1.066 30 M CA 0.938 56.465 55.300 0.378 0.000 1.127 30 M CB -0.048 32.748 32.600 0.326 0.000 1.379 30 M HN -0.039 nan 8.290 nan 0.000 0.420 31 F N 0.568 120.675 119.950 0.263 0.000 2.206 31 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 31 F C 2.512 178.356 175.800 0.073 0.000 1.090 31 F CA 1.431 59.517 58.000 0.144 0.000 1.323 31 F CB -0.441 38.586 39.000 0.045 0.000 1.028 31 F HN 0.033 nan 8.300 nan 0.000 0.492 32 R N 0.273 120.835 120.500 0.104 0.000 2.080 32 R HA -0.160 4.180 4.340 0.000 0.000 0.236 32 R C 0.465 176.724 176.300 -0.068 0.000 1.137 32 R CA 1.949 58.039 56.100 -0.017 0.000 0.943 32 R CB -0.545 29.794 30.300 0.067 0.000 0.846 32 R HN 0.189 nan 8.270 nan 0.000 0.431 33 D N 0.482 120.902 120.400 0.034 0.000 2.889 33 D HA 0.003 4.643 4.640 0.000 0.000 0.243 33 D C 1.020 177.389 176.300 0.115 0.000 1.270 33 D CA 0.020 54.041 54.000 0.034 0.000 0.838 33 D CB 0.243 41.068 40.800 0.041 0.000 1.040 33 D HN 0.404 nan 8.370 nan 0.000 0.480 34 R N -0.079 120.470 120.500 0.082 0.000 2.241 34 R HA -0.094 4.246 4.340 0.000 0.000 0.224 34 R C 1.157 177.639 176.300 0.304 0.000 1.101 34 R CA 0.661 56.945 56.100 0.307 0.000 0.995 34 R CB -0.139 29.980 30.300 -0.302 0.000 0.870 34 R HN -0.020 nan 8.270 nan 0.000 0.463 35 Q N 0.716 120.555 119.800 0.066 0.000 2.515 35 Q HA 0.083 4.423 4.340 0.000 0.000 0.212 35 Q C 1.742 177.762 176.000 0.033 0.000 0.970 35 Q CA 1.100 56.928 55.803 0.041 0.000 0.941 35 Q CB 0.273 28.996 28.738 -0.025 0.000 0.998 35 Q HN 0.550 nan 8.270 nan 0.000 0.518 36 A N -0.592 122.216 122.820 -0.020 0.000 2.066 36 A HA 0.030 4.350 4.320 0.000 0.000 0.218 36 A C 0.392 177.723 177.584 -0.421 0.000 1.157 36 A CA 0.523 52.386 52.037 -0.288 0.000 0.670 36 A CB 0.045 18.739 19.000 -0.510 0.000 0.804 36 A HN 0.162 nan 8.150 nan 0.000 0.453 37 F N -0.876 119.169 119.950 0.159 0.000 2.507 37 F HA 0.506 5.033 4.527 -0.000 0.000 0.327 37 F C 0.935 176.835 175.800 0.167 0.000 1.068 37 F CA -0.706 57.361 58.000 0.112 0.000 0.965 37 F CB 1.352 40.340 39.000 -0.021 0.000 1.192 37 F HN -0.046 nan 8.300 nan 0.000 0.476 38 S N 0.887 116.764 115.700 0.295 0.000 2.579 38 S HA 0.033 4.503 4.470 0.000 0.000 0.275 38 S C 1.256 175.996 174.600 0.234 0.000 1.345 38 S CA -0.154 58.165 58.200 0.199 0.000 1.031 38 S CB 0.543 63.846 63.200 0.171 0.000 0.892 38 S HN 0.806 nan 8.310 nan 0.000 0.529 39 E N 2.123 122.364 120.200 0.069 0.000 2.153 39 E HA -0.260 4.090 4.350 0.000 0.000 0.194 39 E C 1.340 177.980 176.600 0.067 0.000 0.988 39 E CA 1.816 58.243 56.400 0.044 0.000 0.811 39 E CB -0.705 28.909 29.700 -0.144 0.000 0.746 39 E HN 0.951 nan 8.360 nan 0.000 0.466 40 H N 0.487 119.648 119.070 0.151 0.000 2.428 40 H HA 0.010 4.566 4.556 0.000 0.000 0.296 40 H C 1.991 177.375 175.328 0.092 0.000 1.062 40 H CA 1.568 57.682 56.048 0.109 0.000 1.350 40 H CB 0.178 29.988 29.762 0.079 0.000 1.403 40 H HN 0.121 nan 8.280 nan 0.000 0.533 41 T N -0.311 114.358 114.554 0.191 0.000 2.737 41 T HA -0.181 4.169 4.350 0.000 0.000 0.265 41 T C 1.440 176.119 174.700 -0.036 0.000 1.038 41 T CA 1.237 63.355 62.100 0.030 0.000 1.144 41 T CB -0.332 68.512 68.868 -0.041 0.000 0.866 41 T HN 0.457 nan 8.240 nan 0.000 0.434 42 W N 1.819 123.140 121.300 0.036 0.000 2.388 42 W HA 0.005 4.665 4.660 0.000 0.000 0.294 42 W C 2.540 179.076 176.519 0.029 0.000 1.212 42 W CA 0.859 58.215 57.345 0.018 0.000 1.271 42 W CB -0.067 29.417 29.460 0.040 0.000 1.126 42 W HN 0.180 nan 8.180 nan 0.000 0.535 43 K N -0.392 120.176 120.400 0.279 0.000 2.057 43 K HA -0.239 4.081 4.320 0.000 0.000 0.207 43 K C 1.916 178.593 176.600 0.128 0.000 1.049 43 K CA 1.542 57.943 56.287 0.189 0.000 0.931 43 K CB -0.300 32.310 32.500 0.184 0.000 0.714 43 K HN -0.010 nan 8.250 nan 0.000 0.440 44 M N 1.302 120.960 119.600 0.095 0.000 2.200 44 M HA -0.041 4.439 4.480 0.000 0.000 0.265 44 M C 2.059 178.357 176.300 -0.004 0.000 1.066 44 M CA 0.981 56.298 55.300 0.029 0.000 1.127 44 M CB -0.848 31.757 32.600 0.008 0.000 1.379 44 M HN 0.279 nan 8.290 nan 0.000 0.420 45 L N -0.040 121.178 121.223 -0.008 0.000 1.956 45 L HA -0.274 4.066 4.340 0.000 0.000 0.216 45 L C 2.124 179.025 176.870 0.052 0.000 1.073 45 L CA 1.715 56.536 54.840 -0.032 0.000 0.762 45 L CB -0.500 41.480 42.059 -0.131 0.000 0.889 45 L HN 0.253 nan 8.230 nan 0.000 0.433 46 L N -1.053 120.243 121.223 0.121 0.000 2.127 46 L HA -0.215 4.125 4.340 0.000 0.000 0.211 46 L C 2.751 179.661 176.870 0.066 0.000 1.089 46 L CA 1.193 56.102 54.840 0.114 0.000 0.757 46 L CB -0.757 41.387 42.059 0.142 0.000 0.899 46 L HN 0.293 nan 8.230 nan 0.000 0.434 47 S N 0.004 115.737 115.700 0.055 0.000 2.345 47 S HA -0.125 4.345 4.470 0.000 0.000 0.220 47 S C 2.019 176.634 174.600 0.026 0.000 1.031 47 S CA 1.294 59.517 58.200 0.038 0.000 0.996 47 S CB -0.157 63.059 63.200 0.028 0.000 0.882 47 S HN 0.167 nan 8.310 nan 0.000 0.445 48 V N 1.434 121.324 119.914 -0.040 0.000 2.332 48 V HA -0.230 3.890 4.120 0.000 0.000 0.248 48 V C 2.646 178.826 176.094 0.143 0.000 1.055 48 V CA 1.921 64.175 62.300 -0.077 0.000 1.038 48 V CB -1.168 30.559 31.823 -0.161 0.000 0.651 48 V HN 0.673 nan 8.190 nan 0.000 0.450 49 C N -0.513 118.877 119.300 0.149 0.000 2.410 49 C HA -0.135 4.325 4.460 0.000 0.000 0.281 49 C C 2.889 177.918 174.990 0.065 0.000 1.318 49 C CA 0.888 60.041 59.018 0.226 0.000 1.776 49 C CB -1.293 26.552 27.740 0.175 0.000 1.942 49 C HN 0.496 nan 8.230 nan 0.000 0.508 50 R N 1.168 121.689 120.500 0.036 0.000 2.066 50 R HA -0.102 4.238 4.340 0.000 0.000 0.232 50 R C 2.427 178.772 176.300 0.076 0.000 1.131 50 R CA 1.935 58.031 56.100 -0.007 0.000 0.955 50 R CB -0.303 30.008 30.300 0.018 0.000 0.851 50 R HN 0.596 nan 8.270 nan 0.000 0.432 51 S N 0.647 116.471 115.700 0.207 0.000 2.368 51 S HA -0.185 4.285 4.470 0.000 0.000 0.224 51 S C 1.606 176.436 174.600 0.383 0.000 1.029 51 S CA 1.043 59.459 58.200 0.360 0.000 0.988 51 S CB -0.653 62.880 63.200 0.555 0.000 0.838 51 S HN 0.565 nan 8.310 nan 0.000 0.462 52 W N 2.942 124.280 121.300 0.063 0.000 2.379 52 W HA -0.094 4.566 4.660 0.000 0.000 0.307 52 W C 2.301 178.819 176.519 -0.001 0.000 1.200 52 W CA 1.149 58.307 57.345 -0.312 0.000 1.297 52 W CB -0.535 28.763 29.460 -0.270 0.000 1.140 52 W HN 0.368 nan 8.180 nan 0.000 0.507 53 A N 1.392 124.073 122.820 -0.232 0.000 1.933 53 A HA -0.061 4.259 4.320 0.000 0.000 0.218 53 A C 2.199 179.620 177.584 -0.272 0.000 1.175 53 A CA 2.551 54.339 52.037 -0.415 0.000 0.628 53 A CB -1.262 17.391 19.000 -0.578 0.000 0.814 53 A HN 0.398 nan 8.150 nan 0.000 0.444 54 A N -1.289 121.465 122.820 -0.111 0.000 1.877 54 A HA -0.176 4.144 4.320 0.000 0.000 0.216 54 A C 2.020 179.579 177.584 -0.040 0.000 1.186 54 A CA 1.564 53.575 52.037 -0.043 0.000 0.620 54 A CB -0.998 18.041 19.000 0.066 0.000 0.822 54 A HN 0.882 nan 8.150 nan 0.000 0.443 55 W N 0.089 121.290 121.300 -0.166 0.000 2.363 55 W HA -0.229 4.431 4.660 0.000 0.000 0.296 55 W C 2.237 178.567 176.519 -0.315 0.000 1.212 55 W CA 1.772 58.983 57.345 -0.223 0.000 1.260 55 W CB -0.561 28.846 29.460 -0.088 0.000 1.131 55 W HN 0.354 nan 8.180 nan 0.000 0.530 56 C N 0.602 119.738 119.300 -0.273 0.000 2.429 56 C HA -0.171 4.289 4.460 0.000 0.000 0.277 56 C C 2.779 177.528 174.990 -0.402 0.000 1.262 56 C CA 1.631 60.374 59.018 -0.458 0.000 1.733 56 C CB -1.302 26.142 27.740 -0.494 0.000 2.010 56 C HN 0.403 nan 8.230 nan 0.000 0.483 57 K N 0.480 120.703 120.400 -0.296 0.000 2.026 57 K HA -0.181 4.139 4.320 0.000 0.000 0.208 57 K C 1.863 178.308 176.600 -0.259 0.000 1.048 57 K CA 1.376 57.528 56.287 -0.224 0.000 0.929 57 K CB -0.427 31.971 32.500 -0.169 0.000 0.713 57 K HN 0.378 nan 8.250 nan 0.000 0.439 58 L N 1.451 122.489 121.223 -0.308 0.000 2.450 58 L HA -0.084 4.256 4.340 0.000 0.000 0.224 58 L C 0.502 177.131 176.870 -0.401 0.000 1.149 58 L CA 1.593 56.246 54.840 -0.312 0.000 0.816 58 L CB -0.153 41.724 42.059 -0.304 0.000 0.932 58 L HN 0.223 nan 8.230 nan 0.000 0.449 59 N N -0.039 118.342 118.700 -0.531 0.000 2.194 59 N HA 0.018 4.758 4.740 0.000 0.000 0.231 59 N C -0.270 175.030 175.510 -0.351 0.000 1.247 59 N CA 0.073 52.808 53.050 -0.524 0.000 0.884 59 N CB 0.144 38.089 38.487 -0.904 0.000 1.146 59 N HN 0.243 nan 8.380 nan 0.000 0.516 60 N N 2.277 120.815 118.700 -0.270 0.000 2.642 60 N HA -0.200 4.540 4.740 0.000 0.000 0.269 60 N C -1.168 174.254 175.510 -0.147 0.000 1.073 60 N CA 0.834 53.782 53.050 -0.171 0.000 0.748 60 N CB -0.575 37.837 38.487 -0.124 0.000 0.894 60 N HN 0.318 nan 8.380 nan 0.000 0.548 61 R N 0.687 121.092 120.500 -0.159 0.000 2.837 61 R HA 0.370 4.710 4.340 0.000 0.000 0.271 61 R C -0.157 176.131 176.300 -0.020 0.000 0.993 61 R CA -1.049 55.002 56.100 -0.082 0.000 0.931 61 R CB 0.894 31.138 30.300 -0.094 0.000 1.206 61 R HN 0.141 nan 8.270 nan 0.000 0.474 62 K N 1.952 122.381 120.400 0.049 0.000 2.368 62 K HA 0.023 4.343 4.320 0.000 0.000 0.282 62 K C 0.929 177.640 176.600 0.184 0.000 1.035 62 K CA 0.018 56.367 56.287 0.103 0.000 0.973 62 K CB 0.600 33.146 32.500 0.076 0.000 0.957 62 K HN 0.625 nan 8.250 nan 0.000 0.474 63 W N 5.447 126.794 121.300 0.079 0.000 2.704 63 W HA 0.128 4.788 4.660 -0.000 0.000 0.266 63 W C -0.724 176.169 176.519 0.623 0.000 1.266 63 W CA -0.030 57.401 57.345 0.144 0.000 1.377 63 W CB 0.225 29.663 29.460 -0.037 0.000 1.082 63 W HN 0.391 nan 8.180 nan 0.000 0.608 64 F N 3.124 122.737 119.950 -0.562 0.000 2.623 64 F HA 0.493 5.020 4.527 0.000 0.000 0.323 64 F C -2.623 172.969 175.800 -0.346 0.000 1.158 64 F CA -2.186 55.423 58.000 -0.652 0.000 1.030 64 F CB 0.779 38.898 39.000 -1.469 0.000 1.280 64 F HN -0.351 nan 8.300 nan 0.000 0.474 65 P HA 0.463 nan 4.420 nan 0.000 0.275 65 P C -1.015 176.216 177.300 -0.116 0.000 1.228 65 P CA -0.412 62.138 63.100 -0.916 0.000 0.786 65 P CB 0.904 32.184 31.700 -0.699 0.000 0.927 66 A N 1.903 124.844 122.820 0.201 0.000 2.386 66 A HA 0.267 4.587 4.320 0.000 0.000 0.248 66 A C 0.172 177.793 177.584 0.062 0.000 1.082 66 A CA -0.229 51.944 52.037 0.228 0.000 0.789 66 A CB 0.005 18.932 19.000 -0.122 0.000 1.025 66 A HN 0.469 nan 8.150 nan 0.000 0.490 67 E N 1.656 121.961 120.200 0.175 0.000 2.156 67 E HA 0.275 4.625 4.350 0.000 0.000 0.279 67 E C -1.874 174.761 176.600 0.058 0.000 0.965 67 E CA -2.056 54.401 56.400 0.095 0.000 0.789 67 E CB 1.303 31.090 29.700 0.146 0.000 1.098 67 E HN 0.296 nan 8.360 nan 0.000 0.397 68 P HA -0.212 nan 4.420 nan 0.000 0.217 68 P C 0.979 178.292 177.300 0.021 0.000 1.158 68 P CA 1.321 64.400 63.100 -0.036 0.000 0.887 68 P CB 0.503 32.177 31.700 -0.043 0.000 0.792 69 E N -0.625 119.611 120.200 0.059 0.000 2.110 69 E HA -0.168 4.182 4.350 0.000 0.000 0.193 69 E C 1.638 178.334 176.600 0.160 0.000 0.988 69 E CA 1.108 57.563 56.400 0.091 0.000 0.804 69 E CB -0.805 28.949 29.700 0.091 0.000 0.745 69 E HN 0.336 nan 8.360 nan 0.000 0.458 70 D N 0.132 120.671 120.400 0.233 0.000 2.123 70 D HA -0.086 4.554 4.640 0.000 0.000 0.200 70 D C 2.095 178.572 176.300 0.296 0.000 0.976 70 D CA 0.531 54.780 54.000 0.416 0.000 0.831 70 D CB -0.083 41.064 40.800 0.578 0.000 0.974 70 D HN -0.000 nan 8.370 nan 0.000 0.469 71 V N 0.915 120.928 119.914 0.165 0.000 2.515 71 V HA -0.176 3.944 4.120 0.000 0.000 0.250 71 V C 2.530 178.632 176.094 0.013 0.000 1.058 71 V CA 1.221 63.517 62.300 -0.006 0.000 1.064 71 V CB -0.330 31.373 31.823 -0.201 0.000 0.675 71 V HN 0.131 nan 8.190 nan 0.000 0.461 72 R N 0.029 120.542 120.500 0.021 0.000 2.073 72 R HA -0.174 4.166 4.340 0.000 0.000 0.234 72 R C 2.102 178.410 176.300 0.014 0.000 1.134 72 R CA 1.959 58.066 56.100 0.011 0.000 0.952 72 R CB -0.350 29.967 30.300 0.029 0.000 0.850 72 R HN 0.495 nan 8.270 nan 0.000 0.433 73 D N -0.592 119.843 120.400 0.059 0.000 2.182 73 D HA -0.202 4.438 4.640 0.000 0.000 0.201 73 D C 1.547 177.788 176.300 -0.099 0.000 0.986 73 D CA 1.048 55.112 54.000 0.106 0.000 0.847 73 D CB -0.293 40.735 40.800 0.379 0.000 0.942 73 D HN 0.279 nan 8.370 nan 0.000 0.467 74 Y N 1.439 121.391 120.300 -0.580 0.000 2.163 74 Y HA -0.085 4.465 4.550 0.000 0.000 0.288 74 Y C 2.173 177.937 175.900 -0.226 0.000 1.136 74 Y CA 1.140 58.784 58.100 -0.759 0.000 1.147 74 Y CB -0.471 37.635 38.460 -0.591 0.000 0.987 74 Y HN -0.111 nan 8.280 nan 0.000 0.509 75 L N -0.447 120.630 121.223 -0.243 0.000 2.083 75 L HA -0.242 4.098 4.340 0.000 0.000 0.209 75 L C 2.407 179.141 176.870 -0.226 0.000 1.083 75 L CA 1.247 55.917 54.840 -0.283 0.000 0.752 75 L CB -0.725 41.254 42.059 -0.134 0.000 0.899 75 L HN 0.275 nan 8.230 nan 0.000 0.433 76 L N -1.421 119.733 121.223 -0.115 0.000 2.217 76 L HA -0.218 4.122 4.340 0.000 0.000 0.211 76 L C 2.588 179.442 176.870 -0.027 0.000 1.107 76 L CA 0.809 55.617 54.840 -0.053 0.000 0.783 76 L CB -0.459 41.607 42.059 0.012 0.000 0.919 76 L HN 0.258 nan 8.230 nan 0.000 0.442 77 Y N 0.595 120.791 120.300 -0.174 0.000 2.263 77 Y HA -0.149 4.401 4.550 0.000 0.000 0.292 77 Y C 2.143 177.929 175.900 -0.190 0.000 1.130 77 Y CA 1.227 59.260 58.100 -0.112 0.000 1.179 77 Y CB -0.161 38.252 38.460 -0.079 0.000 0.998 77 Y HN -0.006 nan 8.280 nan 0.000 0.532 78 L N 0.277 121.180 121.223 -0.535 0.000 2.027 78 L HA -0.223 4.117 4.340 0.000 0.000 0.206 78 L C 2.705 179.335 176.870 -0.400 0.000 1.074 78 L CA 1.870 56.337 54.840 -0.622 0.000 0.745 78 L CB -0.850 40.814 42.059 -0.659 0.000 0.898 78 L HN 0.277 nan 8.230 nan 0.000 0.433 79 Q N 0.496 120.128 119.800 -0.279 0.000 2.077 79 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 79 Q C 2.286 178.191 176.000 -0.158 0.000 0.989 79 Q CA 2.155 57.850 55.803 -0.181 0.000 0.853 79 Q CB -0.117 28.547 28.738 -0.123 0.000 0.907 79 Q HN 0.511 nan 8.270 nan 0.000 0.418 80 A N 1.157 123.887 122.820 -0.149 0.000 1.940 80 A HA -0.171 4.149 4.320 0.000 0.000 0.219 80 A C 1.988 179.484 177.584 -0.147 0.000 1.176 80 A CA 1.380 53.355 52.037 -0.104 0.000 0.631 80 A CB -0.512 18.468 19.000 -0.033 0.000 0.814 80 A HN 0.353 nan 8.150 nan 0.000 0.446 81 R N -1.225 119.115 120.500 -0.267 0.000 2.328 81 R HA -0.004 4.336 4.340 0.000 0.000 0.207 81 R C 1.380 177.579 176.300 -0.170 0.000 1.056 81 R CA 0.764 56.712 56.100 -0.254 0.000 1.016 81 R CB -0.423 29.634 30.300 -0.406 0.000 0.872 81 R HN 0.849 nan 8.270 nan 0.000 0.471 82 G N 0.853 109.560 108.800 -0.154 0.000 2.157 82 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 82 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 82 G C 0.221 175.051 174.900 -0.117 0.000 0.979 82 G CA -0.265 44.768 45.100 -0.112 0.000 0.650 82 G HN 0.176 nan 8.290 nan 0.000 0.529 83 L N 0.674 121.800 121.223 -0.161 0.000 2.499 83 L HA 0.418 4.758 4.340 0.000 0.000 0.281 83 L C 1.493 178.294 176.870 -0.116 0.000 1.234 83 L CA 0.303 55.053 54.840 -0.152 0.000 0.839 83 L CB 0.363 42.284 42.059 -0.230 0.000 1.104 83 L HN 0.437 nan 8.230 nan 0.000 0.500 84 A N 2.670 125.440 122.820 -0.083 0.000 2.346 84 A HA 0.253 4.573 4.320 0.000 0.000 0.252 84 A C 1.120 178.666 177.584 -0.063 0.000 1.089 84 A CA -0.508 51.494 52.037 -0.058 0.000 0.797 84 A CB 0.654 19.634 19.000 -0.033 0.000 1.047 84 A HN 0.585 nan 8.150 nan 0.000 0.494 85 V N 1.112 120.997 119.914 -0.048 0.000 2.427 85 V HA -0.185 3.935 4.120 0.000 0.000 0.248 85 V C 2.437 178.511 176.094 -0.032 0.000 1.051 85 V CA 2.428 64.700 62.300 -0.047 0.000 1.048 85 V CB -0.837 30.964 31.823 -0.037 0.000 0.666 85 V HN 0.976 nan 8.190 nan 0.000 0.456 86 K N 0.107 120.496 120.400 -0.018 0.000 2.148 86 K HA -0.156 4.164 4.320 0.000 0.000 0.204 86 K C 2.285 178.892 176.600 0.013 0.000 1.050 86 K CA 1.724 58.009 56.287 -0.003 0.000 0.942 86 K CB -0.258 32.244 32.500 0.003 0.000 0.724 86 K HN 0.678 nan 8.250 nan 0.000 0.446 87 T N -1.373 113.187 114.554 0.011 0.000 2.978 87 T HA 0.020 4.370 4.350 0.000 0.000 0.262 87 T C 1.801 176.549 174.700 0.081 0.000 1.063 87 T CA 0.522 62.658 62.100 0.061 0.000 1.140 87 T CB -0.122 68.771 68.868 0.042 0.000 0.886 87 T HN 0.083 nan 8.240 nan 0.000 0.470 88 I N 1.267 121.812 120.570 -0.042 0.000 2.315 88 I HA -0.132 4.038 4.170 0.000 0.000 0.248 88 I C 2.935 179.052 176.117 0.001 0.000 1.117 88 I CA 1.349 62.587 61.300 -0.104 0.000 1.404 88 I CB -0.277 37.636 38.000 -0.144 0.000 1.071 88 I HN 0.334 nan 8.210 nan 0.000 0.419 89 Q N -0.200 119.604 119.800 0.008 0.000 2.167 89 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 89 Q C 2.114 178.139 176.000 0.043 0.000 0.970 89 Q CA 1.285 57.096 55.803 0.014 0.000 0.855 89 Q CB -0.135 28.602 28.738 -0.001 0.000 0.911 89 Q HN 0.448 nan 8.270 nan 0.000 0.438 90 Q N 0.368 120.216 119.800 0.080 0.000 2.046 90 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 90 Q C 1.669 177.717 176.000 0.080 0.000 0.975 90 Q CA 1.571 57.416 55.803 0.070 0.000 0.836 90 Q CB -0.130 28.657 28.738 0.081 0.000 0.896 90 Q HN 0.501 nan 8.270 nan 0.000 0.428 91 H N -0.337 118.751 119.070 0.030 0.000 2.422 91 H HA -0.105 4.451 4.556 0.000 0.000 0.298 91 H C 1.937 177.294 175.328 0.050 0.000 1.098 91 H CA 1.370 57.473 56.048 0.092 0.000 1.315 91 H CB 0.173 30.027 29.762 0.152 0.000 1.382 91 H HN 0.306 nan 8.280 nan 0.000 0.523 92 L N 0.129 121.424 121.223 0.119 0.000 2.131 92 L HA -0.025 4.315 4.340 0.000 0.000 0.206 92 L C 2.612 179.469 176.870 -0.022 0.000 1.087 92 L CA 1.019 55.868 54.840 0.015 0.000 0.767 92 L CB -0.496 41.558 42.059 -0.008 0.000 0.917 92 L HN 0.248 nan 8.230 nan 0.000 0.441 93 G N -0.850 107.945 108.800 -0.007 0.000 2.418 93 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 93 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 93 G C 1.371 176.243 174.900 -0.046 0.000 1.158 93 G CA 0.195 45.279 45.100 -0.026 0.000 0.771 93 G HN 0.311 nan 8.290 nan 0.000 0.545 94 Q N -0.270 119.501 119.800 -0.048 0.000 2.079 94 Q HA 0.025 4.365 4.340 0.000 0.000 0.200 94 Q C 2.691 178.665 176.000 -0.044 0.000 0.974 94 Q CA 0.543 56.304 55.803 -0.070 0.000 0.840 94 Q CB -0.615 28.080 28.738 -0.071 0.000 0.898 94 Q HN 0.356 nan 8.270 nan 0.000 0.430 95 L N 1.622 122.815 121.223 -0.049 0.000 2.079 95 L HA -0.165 4.175 4.340 0.000 0.000 0.210 95 L C 1.849 178.719 176.870 0.001 0.000 1.081 95 L CA 1.545 56.346 54.840 -0.065 0.000 0.752 95 L CB -1.073 40.839 42.059 -0.244 0.000 0.896 95 L HN 0.208 nan 8.230 nan 0.000 0.433 96 N N -1.289 117.379 118.700 -0.052 0.000 2.142 96 N HA -0.178 4.562 4.740 0.000 0.000 0.186 96 N C 1.871 177.390 175.510 0.014 0.000 1.023 96 N CA 1.118 54.145 53.050 -0.039 0.000 0.852 96 N CB -0.230 38.226 38.487 -0.053 0.000 0.998 96 N HN 0.302 nan 8.380 nan 0.000 0.424 97 M N 0.261 119.847 119.600 -0.023 0.000 2.086 97 M HA -0.127 4.353 4.480 0.000 0.000 0.261 97 M C 1.914 178.187 176.300 -0.045 0.000 1.067 97 M CA 1.189 56.452 55.300 -0.061 0.000 1.116 97 M CB -0.260 32.248 32.600 -0.153 0.000 1.348 97 M HN 0.095 nan 8.290 nan 0.000 0.407 98 L N -0.062 121.148 121.223 -0.022 0.000 2.187 98 L HA -0.221 4.119 4.340 0.000 0.000 0.213 98 L C 1.774 178.669 176.870 0.040 0.000 1.100 98 L CA 2.025 56.850 54.840 -0.025 0.000 0.765 98 L CB -0.674 41.386 42.059 0.003 0.000 0.904 98 L HN 0.358 nan 8.230 nan 0.000 0.437 99 H N -1.890 117.213 119.070 0.055 0.000 2.451 99 H HA 0.133 4.689 4.556 0.000 0.000 0.294 99 H C 2.301 177.647 175.328 0.029 0.000 1.028 99 H CA 0.995 57.086 56.048 0.072 0.000 1.349 99 H CB 0.141 29.894 29.762 -0.016 0.000 1.444 99 H HN 0.173 nan 8.280 nan 0.000 0.538 100 R N 0.518 121.088 120.500 0.117 0.000 2.062 100 R HA 0.010 4.350 4.340 0.000 0.000 0.229 100 R C 1.530 177.861 176.300 0.051 0.000 1.128 100 R CA 0.866 57.005 56.100 0.064 0.000 0.960 100 R CB 0.115 30.437 30.300 0.038 0.000 0.855 100 R HN 0.063 nan 8.270 nan 0.000 0.432 101 R N -0.081 120.439 120.500 0.033 0.000 2.339 101 R HA -0.022 4.318 4.340 0.000 0.000 0.199 101 R C 1.510 177.836 176.300 0.043 0.000 1.018 101 R CA 0.929 57.050 56.100 0.035 0.000 1.036 101 R CB 0.178 30.468 30.300 -0.017 0.000 0.899 101 R HN 0.156 nan 8.270 nan 0.000 0.473 102 S N -2.533 113.198 115.700 0.051 0.000 2.603 102 S HA 0.216 4.686 4.470 0.000 0.000 0.232 102 S C 1.277 175.917 174.600 0.066 0.000 1.016 102 S CA 0.297 58.537 58.200 0.065 0.000 0.976 102 S CB 0.990 64.252 63.200 0.105 0.000 0.921 102 S HN 0.354 nan 8.310 nan 0.000 0.516 103 G N 1.018 109.852 108.800 0.056 0.000 2.217 103 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 103 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 103 G C -0.036 174.886 174.900 0.035 0.000 0.990 103 G CA 0.329 45.455 45.100 0.044 0.000 0.627 103 G HN 0.541 nan 8.290 nan 0.000 0.522 104 L N 1.493 122.741 121.223 0.042 0.000 2.439 104 L HA 0.513 4.853 4.340 0.000 0.000 0.259 104 L C -1.823 175.083 176.870 0.060 0.000 1.129 104 L CA -2.270 52.590 54.840 0.032 0.000 0.803 104 L CB 0.714 42.770 42.059 -0.005 0.000 1.161 104 L HN -0.101 nan 8.230 nan 0.000 0.462 105 P HA 0.168 nan 4.420 nan 0.000 0.276 105 P C -1.299 175.987 177.300 -0.023 0.000 1.230 105 P CA -0.410 62.691 63.100 0.001 0.000 0.776 105 P CB 0.451 32.136 31.700 -0.024 0.000 0.888 106 R N 4.765 125.238 120.500 -0.044 0.000 2.594 106 R HA 0.176 4.516 4.340 0.000 0.000 0.272 106 R C -1.618 174.563 176.300 -0.199 0.000 1.074 106 R CA -1.211 54.820 56.100 -0.115 0.000 1.105 106 R CB -0.764 29.497 30.300 -0.065 0.000 1.008 106 R HN 0.345 nan 8.270 nan 0.000 0.472 107 P HA -0.142 nan 4.420 nan 0.000 0.216 107 P C 0.777 177.981 177.300 -0.160 0.000 1.150 107 P CA 1.264 64.199 63.100 -0.275 0.000 0.837 107 P CB 0.189 31.677 31.700 -0.353 0.000 0.786 108 S N -0.775 114.845 115.700 -0.133 0.000 2.500 108 S HA -0.113 4.357 4.470 0.000 0.000 0.239 108 S C 1.084 175.644 174.600 -0.067 0.000 0.989 108 S CA 0.907 59.055 58.200 -0.087 0.000 0.951 108 S CB -1.006 62.152 63.200 -0.070 0.000 0.759 108 S HN 0.196 nan 8.310 nan 0.000 0.523 109 D N 1.071 121.427 120.400 -0.073 0.000 2.338 109 D HA 0.140 4.780 4.640 0.000 0.000 0.239 109 D C 0.086 176.356 176.300 -0.049 0.000 1.095 109 D CA 0.326 54.294 54.000 -0.053 0.000 0.888 109 D CB 0.180 40.950 40.800 -0.050 0.000 0.899 109 D HN 0.127 nan 8.370 nan 0.000 0.525 110 S N -0.087 115.579 115.700 -0.055 0.000 2.503 110 S HA 0.187 4.657 4.470 0.000 0.000 0.301 110 S C 1.051 175.630 174.600 -0.036 0.000 1.087 110 S CA -0.726 57.447 58.200 -0.045 0.000 1.042 110 S CB 1.710 64.879 63.200 -0.052 0.000 1.043 110 S HN -0.092 nan 8.310 nan 0.000 0.489 111 N N 2.595 121.280 118.700 -0.026 0.000 2.104 111 N HA -0.106 4.634 4.740 0.000 0.000 0.190 111 N C 1.859 177.357 175.510 -0.019 0.000 1.024 111 N CA 1.638 54.676 53.050 -0.020 0.000 0.853 111 N CB -0.480 37.999 38.487 -0.014 0.000 1.008 111 N HN 0.681 nan 8.380 nan 0.000 0.424 112 A N 0.330 123.140 122.820 -0.016 0.000 1.859 112 A HA -0.157 4.163 4.320 0.000 0.000 0.217 112 A C 2.476 180.048 177.584 -0.019 0.000 1.198 112 A CA 2.087 54.117 52.037 -0.011 0.000 0.629 112 A CB -1.039 17.959 19.000 -0.003 0.000 0.830 112 A HN 0.117 nan 8.150 nan 0.000 0.446 113 V N 0.726 120.621 119.914 -0.033 0.000 2.270 113 V HA -0.236 3.884 4.120 0.000 0.000 0.245 113 V C 3.012 179.081 176.094 -0.041 0.000 1.043 113 V CA 2.430 64.704 62.300 -0.044 0.000 1.014 113 V CB -1.186 30.595 31.823 -0.070 0.000 0.645 113 V HN 0.842 nan 8.190 nan 0.000 0.447 114 S N 0.315 115.991 115.700 -0.040 0.000 2.370 114 S HA -0.197 4.273 4.470 0.000 0.000 0.226 114 S C 1.984 176.567 174.600 -0.028 0.000 1.033 114 S CA 1.904 60.083 58.200 -0.035 0.000 1.011 114 S CB -0.622 62.559 63.200 -0.032 0.000 0.852 114 S HN 0.520 nan 8.310 nan 0.000 0.457 115 L N 0.496 121.705 121.223 -0.024 0.000 2.095 115 L HA 0.095 4.435 4.340 0.000 0.000 0.204 115 L C 2.827 179.685 176.870 -0.021 0.000 1.080 115 L CA 0.955 55.783 54.840 -0.020 0.000 0.759 115 L CB -0.606 41.444 42.059 -0.014 0.000 0.914 115 L HN 0.324 nan 8.230 nan 0.000 0.439 116 V N -0.044 119.857 119.914 -0.022 0.000 2.490 116 V HA -0.294 3.826 4.120 0.000 0.000 0.250 116 V C 2.414 178.488 176.094 -0.033 0.000 1.061 116 V CA 1.666 63.951 62.300 -0.024 0.000 1.064 116 V CB 0.093 31.902 31.823 -0.022 0.000 0.670 116 V HN 0.407 nan 8.190 nan 0.000 0.461 117 M N -0.232 119.346 119.600 -0.036 0.000 2.200 117 M HA -0.047 4.433 4.480 0.000 0.000 0.265 117 M C 2.158 178.437 176.300 -0.034 0.000 1.066 117 M CA 1.777 57.053 55.300 -0.039 0.000 1.127 117 M CB -0.630 31.947 32.600 -0.039 0.000 1.379 117 M HN 0.138 nan 8.290 nan 0.000 0.420 118 R N -0.711 119.772 120.500 -0.029 0.000 2.075 118 R HA -0.118 4.222 4.340 0.000 0.000 0.232 118 R C 2.479 178.764 176.300 -0.025 0.000 1.126 118 R CA 1.473 57.558 56.100 -0.025 0.000 0.963 118 R CB -0.318 29.969 30.300 -0.022 0.000 0.858 118 R HN 0.418 nan 8.270 nan 0.000 0.435 119 R N 0.953 121.438 120.500 -0.024 0.000 2.070 119 R HA -0.140 4.200 4.340 0.000 0.000 0.232 119 R C 2.231 178.515 176.300 -0.027 0.000 1.138 119 R CA 1.700 57.787 56.100 -0.022 0.000 0.936 119 R CB -0.500 29.789 30.300 -0.019 0.000 0.839 119 R HN 0.155 nan 8.270 nan 0.000 0.429 120 I N 0.771 121.320 120.570 -0.034 0.000 2.185 120 I HA -0.355 3.815 4.170 0.000 0.000 0.246 120 I C 2.940 179.033 176.117 -0.040 0.000 1.088 120 I CA 1.689 62.963 61.300 -0.042 0.000 1.347 120 I CB -0.374 37.591 38.000 -0.058 0.000 1.041 120 I HN 0.326 nan 8.210 nan 0.000 0.415 121 R N 1.089 121.567 120.500 -0.037 0.000 2.083 121 R HA -0.208 4.132 4.340 0.000 0.000 0.237 121 R C 2.331 178.614 176.300 -0.028 0.000 1.137 121 R CA 1.669 57.749 56.100 -0.033 0.000 0.951 121 R CB -0.064 30.219 30.300 -0.029 0.000 0.851 121 R HN 0.274 nan 8.270 nan 0.000 0.434 122 K N 0.393 120.778 120.400 -0.025 0.000 1.965 122 K HA -0.182 4.138 4.320 0.000 0.000 0.218 122 K C 2.010 178.597 176.600 -0.022 0.000 1.048 122 K CA 2.140 58.414 56.287 -0.022 0.000 0.960 122 K CB -0.269 32.219 32.500 -0.019 0.000 0.732 122 K HN 0.320 nan 8.250 nan 0.000 0.444 123 E N 0.756 120.943 120.200 -0.022 0.000 2.113 123 E HA -0.276 4.074 4.350 0.000 0.000 0.210 123 E C 1.914 178.500 176.600 -0.024 0.000 1.040 123 E CA 1.784 58.171 56.400 -0.021 0.000 0.847 123 E CB -0.351 29.336 29.700 -0.022 0.000 0.755 123 E HN 0.275 nan 8.360 nan 0.000 0.459 124 N N 0.299 118.982 118.700 -0.029 0.000 2.058 124 N HA -0.123 4.617 4.740 0.000 0.000 0.191 124 N C 1.936 177.431 175.510 -0.025 0.000 1.037 124 N CA 0.967 53.998 53.050 -0.031 0.000 0.848 124 N CB -0.513 37.951 38.487 -0.038 0.000 1.021 124 N HN -0.036 nan 8.380 nan 0.000 0.422 125 V N 1.478 121.377 119.914 -0.024 0.000 2.255 125 V HA -0.241 3.879 4.120 0.000 0.000 0.247 125 V C 1.422 177.506 176.094 -0.018 0.000 1.051 125 V CA 1.889 64.177 62.300 -0.020 0.000 1.018 125 V CB -0.574 31.237 31.823 -0.020 0.000 0.641 125 V HN 0.276 nan 8.190 nan 0.000 0.445 126 D N 0.261 120.651 120.400 -0.017 0.000 2.221 126 D HA -0.104 4.536 4.640 0.000 0.000 0.204 126 D C 2.002 178.294 176.300 -0.014 0.000 0.982 126 D CA 1.417 55.408 54.000 -0.015 0.000 0.857 126 D CB -0.311 40.480 40.800 -0.014 0.000 0.934 126 D HN 0.479 nan 8.370 nan 0.000 0.475 127 A N -0.633 122.177 122.820 -0.016 0.000 2.209 127 A HA 0.344 4.664 4.320 0.000 0.000 0.212 127 A C 1.913 179.488 177.584 -0.014 0.000 1.158 127 A CA 1.495 53.522 52.037 -0.015 0.000 0.742 127 A CB -0.121 18.868 19.000 -0.019 0.000 0.790 127 A HN 0.303 nan 8.150 nan 0.000 0.472 128 G N -1.375 107.417 108.800 -0.014 0.000 2.278 128 G HA2 -0.191 3.769 3.960 0.000 0.000 0.210 128 G HA3 -0.191 3.769 3.960 0.000 0.000 0.210 128 G C 0.109 175.002 174.900 -0.012 0.000 1.000 128 G CA 0.152 45.245 45.100 -0.012 0.000 0.635 128 G HN 0.520 nan 8.290 nan 0.000 0.495 129 E N 0.830 121.021 120.200 -0.014 0.000 2.508 129 E HA 0.327 4.677 4.350 0.000 0.000 0.266 129 E C 0.411 177.005 176.600 -0.011 0.000 1.010 129 E CA 0.622 57.013 56.400 -0.014 0.000 0.955 129 E CB 0.371 30.059 29.700 -0.020 0.000 0.946 129 E HN 0.555 nan 8.360 nan 0.000 0.454 130 R N 1.193 121.690 120.500 -0.005 0.000 2.663 130 R HA 0.457 4.797 4.340 0.000 0.000 0.267 130 R C -1.566 174.738 176.300 0.008 0.000 1.038 130 R CA -0.390 55.709 56.100 -0.003 0.000 0.886 130 R CB 1.220 31.519 30.300 -0.002 0.000 1.249 130 R HN 0.503 nan 8.270 nan 0.000 0.463 131 A N 2.722 125.546 122.820 0.008 0.000 2.445 131 A HA 0.331 4.651 4.320 0.000 0.000 0.242 131 A C -0.574 177.034 177.584 0.041 0.000 1.075 131 A CA 0.049 52.100 52.037 0.024 0.000 0.777 131 A CB 0.379 19.387 19.000 0.013 0.000 1.013 131 A HN 0.676 nan 8.150 nan 0.000 0.493 132 K N 0.330 120.780 120.400 0.084 0.000 2.166 132 K HA 0.515 4.835 4.320 0.000 0.000 0.245 132 K C -0.402 176.210 176.600 0.020 0.000 0.967 132 K CA -0.587 55.762 56.287 0.103 0.000 0.863 132 K CB 1.619 34.275 32.500 0.259 0.000 1.107 132 K HN 0.874 nan 8.250 nan 0.000 0.436 133 Q N 0.035 119.712 119.800 -0.206 0.000 2.389 133 Q HA 0.611 4.951 4.340 0.000 0.000 0.277 133 Q C -1.220 174.182 176.000 -0.997 0.000 1.082 133 Q CA -1.131 54.426 55.803 -0.410 0.000 0.810 133 Q CB 1.810 30.504 28.738 -0.074 0.000 1.374 133 Q HN 0.629 nan 8.270 nan 0.000 0.422 134 A N 2.177 124.334 122.820 -1.105 0.000 2.565 134 A HA 0.150 4.470 4.320 0.000 0.000 0.237 134 A C -0.019 177.317 177.584 -0.412 0.000 1.053 134 A CA -0.358 51.119 52.037 -0.933 0.000 0.755 134 A CB -0.089 18.716 19.000 -0.326 0.000 0.980 134 A HN 0.717 nan 8.150 nan 0.000 0.506 135 L N 2.867 123.983 121.223 -0.178 0.000 2.559 135 L HA 0.350 4.690 4.340 0.000 0.000 0.274 135 L C 0.897 177.842 176.870 0.125 0.000 1.205 135 L CA 0.838 55.685 54.840 0.012 0.000 0.907 135 L CB -0.222 41.871 42.059 0.057 0.000 1.153 135 L HN 0.893 nan 8.230 nan 0.000 0.490 136 A N 5.264 128.139 122.820 0.092 0.000 2.483 136 A HA 0.252 4.572 4.320 0.000 0.000 0.238 136 A C -0.506 177.203 177.584 0.209 0.000 1.070 136 A CA -0.029 52.056 52.037 0.080 0.000 0.770 136 A CB -0.235 18.785 19.000 0.034 0.000 1.008 136 A HN 0.729 nan 8.150 nan 0.000 0.497 137 F N 2.491 122.335 119.950 -0.177 0.000 2.552 137 F HA 0.316 4.843 4.527 0.000 0.000 0.369 137 F C 0.369 176.073 175.800 -0.159 0.000 1.112 137 F CA -0.631 57.123 58.000 -0.410 0.000 1.129 137 F CB 0.673 39.209 39.000 -0.774 0.000 1.360 137 F HN 0.762 nan 8.300 nan 0.000 0.473 138 E N 3.164 123.162 120.200 -0.337 0.000 2.790 138 E HA 0.308 4.659 4.350 0.000 0.000 0.256 138 E C 0.680 176.927 176.600 -0.589 0.000 1.246 138 E CA -0.892 55.374 56.400 -0.224 0.000 1.041 138 E CB 0.621 30.284 29.700 -0.062 0.000 1.272 138 E HN 0.327 nan 8.360 nan 0.000 0.603 139 R N 0.314 120.596 120.500 -0.362 0.000 2.094 139 R HA -0.116 4.224 4.340 0.000 0.000 0.239 139 R C 2.217 178.325 176.300 -0.319 0.000 1.137 139 R CA 2.137 57.991 56.100 -0.411 0.000 0.943 139 R CB -1.261 29.000 30.300 -0.065 0.000 0.850 139 R HN 0.636 nan 8.270 nan 0.000 0.433 140 T N 1.657 116.093 114.554 -0.196 0.000 2.685 140 T HA -0.169 4.181 4.350 0.000 0.000 0.268 140 T C 1.308 175.903 174.700 -0.174 0.000 1.034 140 T CA 1.848 63.868 62.100 -0.133 0.000 1.149 140 T CB -0.305 68.532 68.868 -0.052 0.000 0.860 140 T HN 0.370 nan 8.240 nan 0.000 0.449 141 D N 0.378 120.607 120.400 -0.286 0.000 2.084 141 D HA -0.081 4.559 4.640 0.000 0.000 0.194 141 D C 1.877 177.940 176.300 -0.396 0.000 0.990 141 D CA 0.945 54.758 54.000 -0.310 0.000 0.826 141 D CB -0.443 39.958 40.800 -0.666 0.000 0.971 141 D HN 0.335 nan 8.370 nan 0.000 0.453 142 F N 2.450 121.857 119.950 -0.904 0.000 2.095 142 F HA -0.189 4.338 4.527 0.000 0.000 0.298 142 F C 1.708 177.367 175.800 -0.235 0.000 1.104 142 F CA 1.444 59.129 58.000 -0.526 0.000 1.232 142 F CB -0.402 38.171 39.000 -0.711 0.000 0.987 142 F HN -0.227 nan 8.300 nan 0.000 0.475 143 D N -0.227 119.921 120.400 -0.419 0.000 2.178 143 D HA -0.169 4.471 4.640 0.000 0.000 0.201 143 D C 2.290 178.433 176.300 -0.262 0.000 0.980 143 D CA 1.291 55.056 54.000 -0.392 0.000 0.842 143 D CB -0.284 40.386 40.800 -0.217 0.000 0.948 143 D HN 0.483 nan 8.370 nan 0.000 0.472 144 Q N -0.222 119.480 119.800 -0.164 0.000 2.049 144 Q HA -0.053 4.287 4.340 0.000 0.000 0.198 144 Q C 2.323 178.294 176.000 -0.049 0.000 0.971 144 Q CA 0.758 56.516 55.803 -0.075 0.000 0.833 144 Q CB 0.056 28.790 28.738 -0.007 0.000 0.896 144 Q HN 0.151 nan 8.270 nan 0.000 0.434 145 V N 1.084 121.000 119.914 0.003 0.000 2.343 145 V HA -0.297 3.823 4.120 0.000 0.000 0.247 145 V C 2.342 178.418 176.094 -0.029 0.000 1.051 145 V CA 2.107 64.450 62.300 0.071 0.000 1.036 145 V CB -0.581 31.381 31.823 0.233 0.000 0.654 145 V HN 0.312 nan 8.190 nan 0.000 0.451 146 R N 1.005 121.395 120.500 -0.184 0.000 2.073 146 R HA -0.188 4.152 4.340 0.000 0.000 0.234 146 R C 2.555 178.771 176.300 -0.140 0.000 1.134 146 R CA 1.983 57.940 56.100 -0.238 0.000 0.952 146 R CB -0.538 29.433 30.300 -0.549 0.000 0.850 146 R HN 0.615 nan 8.270 nan 0.000 0.433 147 S N -0.349 115.266 115.700 -0.141 0.000 2.465 147 S HA -0.112 4.358 4.470 0.000 0.000 0.241 147 S C 1.747 176.316 174.600 -0.051 0.000 1.000 147 S CA 1.084 59.230 58.200 -0.089 0.000 0.964 147 S CB -0.139 63.010 63.200 -0.085 0.000 0.763 147 S HN 0.435 nan 8.310 nan 0.000 0.512 148 L N -0.977 120.223 121.223 -0.039 0.000 2.425 148 L HA 0.393 4.733 4.340 0.000 0.000 0.215 148 L C 2.444 179.313 176.870 -0.001 0.000 1.065 148 L CA 0.439 55.269 54.840 -0.016 0.000 0.842 148 L CB -0.042 42.013 42.059 -0.007 0.000 1.033 148 L HN 0.316 nan 8.230 nan 0.000 0.474 149 M N -0.784 118.819 119.600 0.005 0.000 2.461 149 M HA -0.017 4.463 4.480 0.000 0.000 0.255 149 M C 1.846 178.160 176.300 0.023 0.000 1.137 149 M CA 0.365 55.679 55.300 0.023 0.000 1.086 149 M CB 0.241 32.867 32.600 0.042 0.000 1.356 149 M HN 0.156 nan 8.290 nan 0.000 0.487 150 E N 0.437 120.640 120.200 0.004 0.000 2.333 150 E HA -0.178 4.172 4.350 0.000 0.000 0.198 150 E C 0.979 177.589 176.600 0.017 0.000 1.007 150 E CA 1.068 57.474 56.400 0.010 0.000 0.845 150 E CB -0.222 29.467 29.700 -0.018 0.000 0.766 150 E HN 0.452 nan 8.360 nan 0.000 0.507 151 N N 0.708 119.416 118.700 0.012 0.000 2.392 151 N HA -0.018 4.722 4.740 0.000 0.000 0.177 151 N C 0.277 175.801 175.510 0.023 0.000 1.066 151 N CA 0.343 53.401 53.050 0.014 0.000 0.895 151 N CB 0.560 39.050 38.487 0.006 0.000 0.988 151 N HN 0.065 nan 8.380 nan 0.000 0.457 152 S N 0.484 116.202 115.700 0.030 0.000 2.580 152 S HA 0.092 4.562 4.470 0.000 0.000 0.274 152 S C 0.507 175.137 174.600 0.048 0.000 1.329 152 S CA -0.259 57.964 58.200 0.037 0.000 1.036 152 S CB 0.934 64.159 63.200 0.042 0.000 0.919 152 S HN 0.063 nan 8.310 nan 0.000 0.515 153 D N 2.312 122.740 120.400 0.047 0.000 2.407 153 D HA 0.122 4.762 4.640 0.000 0.000 0.208 153 D C 0.262 176.601 176.300 0.065 0.000 1.083 153 D CA 0.065 54.096 54.000 0.053 0.000 0.844 153 D CB 0.270 41.093 40.800 0.039 0.000 0.967 153 D HN 0.503 nan 8.370 nan 0.000 0.506 154 R N 0.499 121.037 120.500 0.064 0.000 2.640 154 R HA 0.015 4.355 4.340 0.000 0.000 0.270 154 R C 1.269 177.634 176.300 0.109 0.000 1.024 154 R CA -0.243 55.901 56.100 0.073 0.000 1.085 154 R CB 0.961 31.298 30.300 0.062 0.000 0.963 154 R HN 0.065 nan 8.270 nan 0.000 0.426 155 C N 2.377 121.754 119.300 0.127 0.000 2.440 155 C HA -0.134 4.326 4.460 0.000 0.000 0.278 155 C C 2.703 177.833 174.990 0.233 0.000 1.295 155 C CA 0.999 60.143 59.018 0.209 0.000 1.738 155 C CB -0.643 27.218 27.740 0.202 0.000 1.987 155 C HN 0.890 nan 8.230 nan 0.000 0.492 156 Q N 0.640 120.526 119.800 0.143 0.000 2.096 156 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 156 Q C 1.710 177.744 176.000 0.057 0.000 0.982 156 Q CA 2.410 58.263 55.803 0.083 0.000 0.850 156 Q CB -0.377 28.391 28.738 0.051 0.000 0.901 156 Q HN 0.597 nan 8.270 nan 0.000 0.422 157 D N -0.085 120.359 120.400 0.073 0.000 2.144 157 D HA -0.102 4.538 4.640 0.000 0.000 0.200 157 D C 1.860 178.214 176.300 0.089 0.000 0.978 157 D CA 1.190 55.230 54.000 0.066 0.000 0.833 157 D CB -0.040 40.798 40.800 0.064 0.000 0.961 157 D HN 0.407 nan 8.370 nan 0.000 0.470 158 I N 0.565 121.221 120.570 0.143 0.000 2.493 158 I HA -0.179 3.991 4.170 0.000 0.000 0.254 158 I C 2.601 178.846 176.117 0.213 0.000 1.160 158 I CA 0.625 62.048 61.300 0.206 0.000 1.445 158 I CB -0.071 38.096 38.000 0.277 0.000 1.086 158 I HN -0.082 nan 8.210 nan 0.000 0.433 159 R N 1.107 121.666 120.500 0.098 0.000 2.066 159 R HA -0.092 4.248 4.340 0.000 0.000 0.224 159 R C 2.049 178.227 176.300 -0.203 0.000 1.122 159 R CA 1.276 57.191 56.100 -0.309 0.000 0.974 159 R CB -0.054 29.833 30.300 -0.688 0.000 0.871 159 R HN 0.272 nan 8.270 nan 0.000 0.435 160 N N 1.262 119.887 118.700 -0.126 0.000 2.149 160 N HA -0.188 4.552 4.740 0.000 0.000 0.188 160 N C 1.551 177.071 175.510 0.016 0.000 1.019 160 N CA 0.875 53.873 53.050 -0.086 0.000 0.857 160 N CB -0.323 38.128 38.487 -0.059 0.000 0.997 160 N HN 0.165 nan 8.380 nan 0.000 0.426 161 L N 0.580 121.838 121.223 0.059 0.000 2.156 161 L HA 0.139 4.479 4.340 0.000 0.000 0.208 161 L C 1.918 178.888 176.870 0.167 0.000 1.095 161 L CA 1.182 56.097 54.840 0.124 0.000 0.770 161 L CB -0.959 41.170 42.059 0.118 0.000 0.914 161 L HN 0.130 nan 8.230 nan 0.000 0.439 162 A N -1.229 121.683 122.820 0.152 0.000 1.968 162 A HA -0.176 4.144 4.320 0.000 0.000 0.217 162 A C 2.182 179.877 177.584 0.185 0.000 1.169 162 A CA 1.312 53.473 52.037 0.207 0.000 0.638 162 A CB -0.941 18.211 19.000 0.254 0.000 0.812 162 A HN 0.513 nan 8.150 nan 0.000 0.446 163 F N 0.922 120.794 119.950 -0.130 0.000 2.084 163 F HA -0.110 4.417 4.527 0.000 0.000 0.296 163 F C 1.796 177.396 175.800 -0.334 0.000 1.111 163 F CA 1.718 59.451 58.000 -0.445 0.000 1.224 163 F CB -0.484 37.997 39.000 -0.865 0.000 0.991 163 F HN 0.123 nan 8.300 nan 0.000 0.471 164 L N 0.349 121.242 121.223 -0.550 0.000 2.079 164 L HA -0.154 4.186 4.340 0.000 0.000 0.210 164 L C 2.802 179.426 176.870 -0.410 0.000 1.081 164 L CA 1.353 55.817 54.840 -0.627 0.000 0.752 164 L CB -1.644 40.267 42.059 -0.246 0.000 0.896 164 L HN 0.408 nan 8.230 nan 0.000 0.433 165 G N 0.032 108.715 108.800 -0.195 0.000 2.408 165 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 165 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 165 G C 1.620 176.353 174.900 -0.279 0.000 1.150 165 G CA 0.507 45.395 45.100 -0.353 0.000 0.776 165 G HN 0.269 nan 8.290 nan 0.000 0.542 166 I N 1.083 121.544 120.570 -0.182 0.000 2.286 166 I HA -0.101 4.069 4.170 0.000 0.000 0.245 166 I C 3.244 179.219 176.117 -0.237 0.000 1.104 166 I CA 0.801 62.025 61.300 -0.126 0.000 1.397 166 I CB -0.076 37.940 38.000 0.027 0.000 1.072 166 I HN 0.248 nan 8.210 nan 0.000 0.417 167 A N 0.158 122.721 122.820 -0.429 0.000 1.877 167 A HA -0.293 4.027 4.320 0.000 0.000 0.216 167 A C 2.254 179.712 177.584 -0.210 0.000 1.186 167 A CA 1.685 53.486 52.037 -0.393 0.000 0.620 167 A CB -0.988 17.640 19.000 -0.621 0.000 0.822 167 A HN 0.498 nan 8.150 nan 0.000 0.443 168 Y N 0.620 120.727 120.300 -0.321 0.000 2.109 168 Y HA -0.191 4.359 4.550 0.000 0.000 0.285 168 Y C 2.270 178.028 175.900 -0.235 0.000 1.131 168 Y CA 1.943 59.892 58.100 -0.252 0.000 1.121 168 Y CB -0.783 37.439 38.460 -0.396 0.000 0.987 168 Y HN 0.477 nan 8.280 nan 0.000 0.495 169 N N -1.249 117.291 118.700 -0.266 0.000 2.061 169 N HA -0.231 4.509 4.740 0.000 0.000 0.193 169 N C 1.606 176.977 175.510 -0.232 0.000 1.030 169 N CA 2.240 55.146 53.050 -0.241 0.000 0.856 169 N CB -0.232 38.187 38.487 -0.113 0.000 1.023 169 N HN 0.561 nan 8.380 nan 0.000 0.424 170 T N -2.112 112.325 114.554 -0.194 0.000 3.065 170 T HA 0.117 4.467 4.350 0.000 0.000 0.252 170 T C 1.195 175.767 174.700 -0.212 0.000 1.099 170 T CA 0.259 62.257 62.100 -0.170 0.000 1.063 170 T CB 0.096 68.893 68.868 -0.117 0.000 0.948 170 T HN 0.235 nan 8.240 nan 0.000 0.506 171 L N -0.840 120.235 121.223 -0.247 0.000 4.813 171 L HA -0.152 4.188 4.340 0.000 0.000 0.434 171 L C 0.452 177.157 176.870 -0.274 0.000 1.106 171 L CA 0.520 55.199 54.840 -0.268 0.000 0.991 171 L CB -1.833 40.048 42.059 -0.297 0.000 2.005 171 L HN 0.448 nan 8.230 nan 0.000 0.817 172 L N 0.244 121.338 121.223 -0.216 0.000 2.483 172 L HA 0.020 4.360 4.340 0.000 0.000 0.275 172 L C 1.227 177.999 176.870 -0.162 0.000 1.220 172 L CA 0.324 55.058 54.840 -0.176 0.000 0.833 172 L CB 0.166 42.163 42.059 -0.104 0.000 1.102 172 L HN 0.058 nan 8.230 nan 0.000 0.490 173 K N 2.100 122.424 120.400 -0.127 0.000 2.138 173 K HA 0.134 4.454 4.320 0.000 0.000 0.251 173 K C 1.331 177.947 176.600 0.027 0.000 1.015 173 K CA -0.339 55.904 56.287 -0.073 0.000 0.917 173 K CB 0.904 33.404 32.500 -0.000 0.000 1.021 173 K HN 0.567 nan 8.250 nan 0.000 0.485 174 I N -1.368 119.262 120.570 0.099 0.000 2.361 174 I HA -0.201 3.969 4.170 0.000 0.000 0.251 174 I C 1.948 178.122 176.117 0.096 0.000 1.133 174 I CA 1.516 62.907 61.300 0.152 0.000 1.413 174 I CB -0.417 37.694 38.000 0.183 0.000 1.073 174 I HN 0.542 nan 8.210 nan 0.000 0.424 175 A N 1.577 124.446 122.820 0.082 0.000 1.969 175 A HA -0.133 4.187 4.320 0.000 0.000 0.218 175 A C 2.239 179.859 177.584 0.059 0.000 1.169 175 A CA 1.559 53.638 52.037 0.069 0.000 0.635 175 A CB -0.538 18.517 19.000 0.092 0.000 0.810 175 A HN 0.655 nan 8.150 nan 0.000 0.445 176 E N -0.186 120.046 120.200 0.054 0.000 2.076 176 E HA -0.042 4.308 4.350 0.000 0.000 0.190 176 E C 1.797 178.443 176.600 0.077 0.000 0.979 176 E CA 0.901 57.328 56.400 0.045 0.000 0.807 176 E CB -0.283 29.421 29.700 0.006 0.000 0.761 176 E HN 0.649 nan 8.360 nan 0.000 0.454 177 I N 1.611 122.239 120.570 0.097 0.000 2.361 177 I HA -0.218 3.952 4.170 0.000 0.000 0.251 177 I C 2.427 178.676 176.117 0.221 0.000 1.133 177 I CA 0.885 62.289 61.300 0.174 0.000 1.413 177 I CB -0.201 37.916 38.000 0.195 0.000 1.073 177 I HN 0.068 nan 8.210 nan 0.000 0.424 178 A N 0.054 122.943 122.820 0.115 0.000 2.167 178 A HA -0.053 4.267 4.320 0.000 0.000 0.214 178 A C 2.287 179.860 177.584 -0.018 0.000 1.151 178 A CA 0.773 52.835 52.037 0.042 0.000 0.735 178 A CB -0.332 18.638 19.000 -0.050 0.000 0.802 178 A HN 0.293 nan 8.150 nan 0.000 0.467 179 R N -0.673 119.868 120.500 0.067 0.000 2.280 179 R HA 0.254 4.594 4.340 0.000 0.000 0.195 179 R C -0.285 176.182 176.300 0.278 0.000 0.935 179 R CA -0.163 56.015 56.100 0.129 0.000 1.033 179 R CB -0.034 30.334 30.300 0.113 0.000 0.964 179 R HN 0.461 nan 8.270 nan 0.000 0.489 180 I N 2.582 123.296 120.570 0.241 0.000 2.742 180 I HA -0.096 4.074 4.170 0.000 0.000 0.287 180 I C 0.454 176.729 176.117 0.263 0.000 1.186 180 I CA 0.823 62.256 61.300 0.221 0.000 1.417 180 I CB 0.209 38.325 38.000 0.192 0.000 1.377 180 I HN -0.053 nan 8.210 nan 0.000 0.556 181 R N 4.354 124.961 120.500 0.177 0.000 2.598 181 R HA 0.347 4.687 4.340 0.000 0.000 0.279 181 R C 1.021 177.348 176.300 0.045 0.000 0.984 181 R CA -0.857 55.295 56.100 0.086 0.000 0.999 181 R CB 1.705 32.001 30.300 -0.007 0.000 1.114 181 R HN 0.406 nan 8.270 nan 0.000 0.493 182 V N 2.486 122.403 119.914 0.005 0.000 2.282 182 V HA -0.357 3.763 4.120 0.000 0.000 0.249 182 V C 2.242 178.333 176.094 -0.004 0.000 1.057 182 V CA 2.385 64.680 62.300 -0.008 0.000 1.032 182 V CB -0.731 31.072 31.823 -0.033 0.000 0.645 182 V HN 0.807 nan 8.190 nan 0.000 0.447 183 K N 0.200 120.592 120.400 -0.013 0.000 2.211 183 K HA -0.224 4.096 4.320 0.000 0.000 0.204 183 K C 1.530 178.135 176.600 0.007 0.000 1.047 183 K CA 2.065 58.344 56.287 -0.012 0.000 0.935 183 K CB -0.430 32.056 32.500 -0.023 0.000 0.728 183 K HN 0.378 nan 8.250 nan 0.000 0.452 184 D N 1.063 121.486 120.400 0.039 0.000 2.178 184 D HA 0.002 4.642 4.640 0.000 0.000 0.202 184 D C 0.670 177.016 176.300 0.076 0.000 0.974 184 D CA 0.656 54.706 54.000 0.084 0.000 0.841 184 D CB -0.099 40.780 40.800 0.132 0.000 0.953 184 D HN 0.252 nan 8.370 nan 0.000 0.478 185 I N 1.064 121.664 120.570 0.049 0.000 2.588 185 I HA -0.028 4.142 4.170 0.000 0.000 0.283 185 I C 0.930 177.062 176.117 0.026 0.000 1.119 185 I CA 0.210 61.534 61.300 0.041 0.000 1.419 185 I CB 0.838 38.854 38.000 0.027 0.000 1.394 185 I HN -0.097 nan 8.210 nan 0.000 0.562 186 S N 5.317 121.034 115.700 0.028 0.000 2.720 186 S HA 0.830 5.300 4.470 0.000 0.000 0.287 186 S C -0.681 173.930 174.600 0.019 0.000 1.168 186 S CA -1.100 57.110 58.200 0.017 0.000 0.832 186 S CB 2.129 65.337 63.200 0.013 0.000 1.166 186 S HN 0.462 nan 8.310 nan 0.000 0.493 187 R N -0.003 120.504 120.500 0.013 0.000 2.919 187 R HA 0.843 5.183 4.340 0.000 0.000 0.260 187 R C -0.039 176.269 176.300 0.013 0.000 1.067 187 R CA -0.027 56.082 56.100 0.014 0.000 1.003 187 R CB 1.776 32.082 30.300 0.011 0.000 1.192 187 R HN 1.072 nan 8.270 nan 0.000 0.488 188 T N -3.088 111.474 114.554 0.014 0.000 2.804 188 T HA 0.349 4.699 4.350 0.000 0.000 0.272 188 T C 0.195 174.901 174.700 0.011 0.000 0.986 188 T CA -0.590 61.517 62.100 0.013 0.000 0.999 188 T CB 0.910 69.787 68.868 0.015 0.000 1.307 188 T HN 0.393 nan 8.240 nan 0.000 0.586 189 D N -0.024 120.382 120.400 0.010 0.000 2.219 189 D HA 0.141 4.781 4.640 0.000 0.000 0.205 189 D C 2.088 178.395 176.300 0.010 0.000 0.970 189 D CA 1.288 55.293 54.000 0.009 0.000 0.851 189 D CB -0.365 40.440 40.800 0.008 0.000 0.943 189 D HN 0.741 nan 8.370 nan 0.000 0.488 190 G N -1.202 107.606 108.800 0.013 0.000 2.744 190 G HA2 0.303 4.263 3.960 0.000 0.000 0.211 190 G HA3 0.303 4.263 3.960 0.000 0.000 0.211 190 G C 1.251 176.161 174.900 0.017 0.000 1.146 190 G CA 0.352 45.461 45.100 0.015 0.000 0.787 190 G HN 0.418 nan 8.290 nan 0.000 0.534 191 G N -0.143 108.667 108.800 0.017 0.000 2.184 191 G HA2 -0.213 3.747 3.960 0.000 0.000 0.206 191 G HA3 -0.213 3.747 3.960 0.000 0.000 0.206 191 G C 0.474 175.388 174.900 0.024 0.000 0.995 191 G CA -0.129 44.982 45.100 0.019 0.000 0.651 191 G HN 0.729 nan 8.290 nan 0.000 0.511 192 R N 0.612 121.127 120.500 0.025 0.000 2.441 192 R HA 0.692 5.032 4.340 0.000 0.000 0.284 192 R C 1.031 177.349 176.300 0.029 0.000 1.070 192 R CA -0.559 55.559 56.100 0.031 0.000 1.047 192 R CB 0.715 31.034 30.300 0.030 0.000 1.016 192 R HN 0.280 nan 8.270 nan 0.000 0.477 193 M N 2.128 121.749 119.600 0.035 0.000 2.219 193 M HA 0.110 4.590 4.480 0.000 0.000 0.307 193 M C -0.059 176.261 176.300 0.033 0.000 1.116 193 M CA 0.534 55.855 55.300 0.035 0.000 1.181 193 M CB 0.323 32.949 32.600 0.044 0.000 1.410 193 M HN 0.462 nan 8.290 nan 0.000 0.454 194 L N 2.699 123.944 121.223 0.036 0.000 2.518 194 L HA 0.453 4.793 4.340 0.000 0.000 0.262 194 L C -1.143 175.760 176.870 0.056 0.000 0.982 194 L CA -0.346 54.518 54.840 0.040 0.000 0.873 194 L CB 1.457 43.539 42.059 0.038 0.000 1.198 194 L HN 0.602 nan 8.230 nan 0.000 0.427 195 I N 2.072 122.674 120.570 0.053 0.000 2.371 195 I HA 0.145 4.315 4.170 0.000 0.000 0.290 195 I C 0.058 176.224 176.117 0.081 0.000 1.028 195 I CA -0.398 60.942 61.300 0.068 0.000 1.345 195 I CB 0.803 38.836 38.000 0.054 0.000 1.407 195 I HN 0.497 nan 8.210 nan 0.000 0.501 196 H N 6.814 125.895 119.070 0.019 0.000 2.594 196 H HA 0.440 4.996 4.556 0.000 0.000 0.304 196 H C -0.876 174.465 175.328 0.022 0.000 1.068 196 H CA -0.535 55.522 56.048 0.014 0.000 1.308 196 H CB 0.778 30.547 29.762 0.012 0.000 1.409 196 H HN 0.424 nan 8.280 nan 0.000 0.460 197 I N 5.192 125.484 120.570 -0.464 0.000 2.301 197 I HA 0.206 4.376 4.170 0.000 0.000 0.292 197 I C 0.948 176.783 176.117 -0.469 0.000 1.046 197 I CA 0.182 61.288 61.300 -0.323 0.000 1.282 197 I CB 1.304 39.189 38.000 -0.191 0.000 1.409 197 I HN 0.892 nan 8.210 nan 0.000 0.484 198 G N 6.890 115.558 108.800 -0.220 0.000 3.444 198 G HA2 0.500 4.460 3.960 0.000 0.000 0.315 198 G HA3 0.500 4.460 3.960 0.000 0.000 0.315 198 G C 0.131 175.025 174.900 -0.010 0.000 1.079 198 G CA -0.351 44.710 45.100 -0.065 0.000 1.500 198 G HN 0.513 nan 8.290 nan 0.000 0.518 199 R N 0.846 121.324 120.500 -0.037 0.000 3.358 199 R HA 0.033 4.373 4.340 0.000 0.000 0.309 199 R C -1.141 175.145 176.300 -0.023 0.000 0.834 199 R CA -0.222 55.873 56.100 -0.008 0.000 0.993 199 R CB 0.101 30.408 30.300 0.012 0.000 1.424 199 R HN 0.605 nan 8.270 nan 0.000 0.398 200 T N -0.277 114.266 114.554 -0.017 0.000 2.856 200 T HA 0.455 4.805 4.350 0.000 0.000 0.283 200 T C 0.627 175.325 174.700 -0.003 0.000 1.008 200 T CA -0.821 61.267 62.100 -0.020 0.000 0.997 200 T CB 1.642 70.496 68.868 -0.024 0.000 0.992 200 T HN 0.279 nan 8.240 nan 0.000 0.454 201 K N 1.616 122.017 120.400 0.000 0.000 2.393 201 K HA 0.113 4.433 4.320 0.000 0.000 0.193 201 K C 1.151 177.759 176.600 0.013 0.000 1.026 201 K CA 0.241 56.536 56.287 0.013 0.000 1.064 201 K CB 0.151 32.664 32.500 0.023 0.000 0.833 201 K HN 0.749 nan 8.250 nan 0.000 0.521 202 T N 3.245 117.804 114.554 0.009 0.000 3.364 202 T HA 0.172 4.522 4.350 0.000 0.000 0.323 202 T C -0.203 174.502 174.700 0.008 0.000 1.323 202 T CA -0.550 61.557 62.100 0.012 0.000 1.073 202 T CB -0.387 68.488 68.868 0.012 0.000 1.150 202 T HN -0.186 nan 8.240 nan 0.000 0.727 203 L N 5.948 127.176 121.223 0.008 0.000 2.462 203 L HA 0.361 4.701 4.340 0.000 0.000 0.272 203 L C 0.822 177.696 176.870 0.006 0.000 1.166 203 L CA 0.604 55.448 54.840 0.006 0.000 0.880 203 L CB 0.342 42.403 42.059 0.003 0.000 1.142 203 L HN 0.618 nan 8.230 nan 0.000 0.473 204 V N 3.223 123.141 119.914 0.006 0.000 6.736 204 V HA 0.199 4.319 4.120 0.000 0.000 0.054 204 V C -0.209 175.890 176.094 0.009 0.000 0.794 204 V CA 0.366 62.670 62.300 0.007 0.000 0.895 204 V CB 1.062 32.890 31.823 0.008 0.000 1.694 204 V HN 0.637 nan 8.190 nan 0.000 0.631 205 S N 0.601 116.308 115.700 0.012 0.000 2.828 205 S HA 0.359 4.829 4.470 0.000 0.000 0.240 205 S C -0.168 174.445 174.600 0.021 0.000 0.912 205 S CA 0.366 58.576 58.200 0.016 0.000 1.100 205 S CB -0.061 63.148 63.200 0.015 0.000 1.271 205 S HN 0.799 nan 8.310 nan 0.000 0.476 206 T N 2.558 117.122 114.554 0.018 0.000 2.840 206 T HA 0.227 4.577 4.350 0.000 0.000 0.276 206 T C 1.711 176.430 174.700 0.031 0.000 0.912 206 T CA 0.501 62.612 62.100 0.018 0.000 1.116 206 T CB 0.479 69.351 68.868 0.007 0.000 0.895 206 T HN 0.560 nan 8.240 nan 0.000 0.570 207 A N 3.382 126.233 122.820 0.051 0.000 2.016 207 A HA 0.088 4.408 4.320 0.000 0.000 0.225 207 A C 1.456 179.126 177.584 0.142 0.000 1.230 207 A CA 1.701 53.799 52.037 0.101 0.000 0.678 207 A CB -1.019 18.043 19.000 0.103 0.000 0.826 207 A HN 1.535 nan 8.150 nan 0.000 0.484 208 G N -3.805 105.025 108.800 0.051 0.000 2.406 208 G HA2 0.397 4.357 3.960 0.000 0.000 0.680 208 G HA3 0.397 4.357 3.960 0.000 0.000 0.680 208 G C -0.490 174.370 174.900 -0.068 0.000 1.338 208 G CA -0.204 44.852 45.100 -0.072 0.000 0.941 208 G HN 1.628 nan 8.290 nan 0.000 0.633 209 V N -1.945 117.891 119.914 -0.129 0.000 2.607 209 V HA 0.778 4.898 4.120 0.000 0.000 0.289 209 V C 0.239 176.293 176.094 -0.066 0.000 1.053 209 V CA -0.752 61.501 62.300 -0.077 0.000 0.996 209 V CB 1.868 33.638 31.823 -0.089 0.000 0.995 209 V HN 0.666 nan 8.190 nan 0.000 0.476 210 E N 3.120 123.323 120.200 0.005 0.000 2.136 210 E HA 0.243 4.593 4.350 0.000 0.000 0.246 210 E C -0.454 176.152 176.600 0.011 0.000 1.017 210 E CA -0.479 55.949 56.400 0.046 0.000 0.883 210 E CB 0.705 30.451 29.700 0.078 0.000 1.199 210 E HN 0.582 nan 8.360 nan 0.000 0.447 211 K N 0.926 121.318 120.400 -0.012 0.000 2.472 211 K HA 0.130 4.450 4.320 0.000 0.000 0.280 211 K C 0.019 176.617 176.600 -0.003 0.000 1.028 211 K CA 0.037 56.310 56.287 -0.024 0.000 1.045 211 K CB 0.788 33.265 32.500 -0.039 0.000 0.902 211 K HN 0.298 nan 8.250 nan 0.000 0.478 212 A N 4.836 127.651 122.820 -0.008 0.000 2.312 212 A HA 0.591 4.911 4.320 0.000 0.000 0.326 212 A C -0.139 177.446 177.584 0.001 0.000 1.172 212 A CA -0.768 51.272 52.037 0.004 0.000 0.821 212 A CB 0.605 19.608 19.000 0.005 0.000 1.166 212 A HN 0.647 nan 8.150 nan 0.000 0.493 213 L N 1.559 122.793 121.223 0.017 0.000 2.334 213 L HA 0.538 4.878 4.340 0.000 0.000 0.270 213 L C 1.007 177.900 176.870 0.037 0.000 1.018 213 L CA -0.703 54.152 54.840 0.025 0.000 0.811 213 L CB 1.877 43.962 42.059 0.042 0.000 1.271 213 L HN 0.853 nan 8.230 nan 0.000 0.443 214 S N 0.840 116.570 115.700 0.051 0.000 2.592 214 S HA 0.264 4.734 4.470 0.000 0.000 0.271 214 S C 1.136 175.779 174.600 0.071 0.000 1.326 214 S CA -0.610 57.628 58.200 0.064 0.000 1.024 214 S CB 0.813 64.067 63.200 0.090 0.000 0.921 214 S HN 0.595 nan 8.310 nan 0.000 0.527 215 L N 2.705 123.965 121.223 0.062 0.000 2.043 215 L HA -0.050 4.290 4.340 0.000 0.000 0.212 215 L C 2.862 179.775 176.870 0.073 0.000 1.075 215 L CA 1.745 56.620 54.840 0.059 0.000 0.752 215 L CB -1.277 40.810 42.059 0.047 0.000 0.891 215 L HN 0.986 nan 8.230 nan 0.000 0.432 216 G N -0.869 107.983 108.800 0.086 0.000 2.422 216 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 216 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 216 G C 1.578 176.561 174.900 0.137 0.000 1.146 216 G CA 0.832 45.992 45.100 0.100 0.000 0.769 216 G HN 0.208 nan 8.290 nan 0.000 0.547 217 V N 1.659 121.670 119.914 0.162 0.000 2.453 217 V HA -0.138 3.982 4.120 0.000 0.000 0.247 217 V C 3.321 179.500 176.094 0.141 0.000 1.048 217 V CA 2.303 64.715 62.300 0.186 0.000 1.049 217 V CB -0.526 31.389 31.823 0.153 0.000 0.672 217 V HN 0.662 nan 8.190 nan 0.000 0.457 218 T N -2.012 112.606 114.554 0.107 0.000 2.833 218 T HA -0.258 4.092 4.350 0.000 0.000 0.269 218 T C 1.872 176.630 174.700 0.097 0.000 1.054 218 T CA 1.545 63.700 62.100 0.092 0.000 1.135 218 T CB -0.283 68.626 68.868 0.068 0.000 0.869 218 T HN 0.361 nan 8.240 nan 0.000 0.466 219 K N 0.606 121.063 120.400 0.095 0.000 2.097 219 K HA 0.109 4.429 4.320 0.000 0.000 0.206 219 K C 2.264 178.932 176.600 0.114 0.000 1.049 219 K CA 1.073 57.412 56.287 0.088 0.000 0.933 219 K CB -0.392 32.153 32.500 0.075 0.000 0.717 219 K HN 0.363 nan 8.250 nan 0.000 0.442 220 L N -0.041 121.266 121.223 0.141 0.000 2.017 220 L HA -0.202 4.138 4.340 0.000 0.000 0.208 220 L C 2.234 179.234 176.870 0.216 0.000 1.073 220 L CA 0.952 55.896 54.840 0.174 0.000 0.745 220 L CB -0.417 41.765 42.059 0.204 0.000 0.894 220 L HN 0.015 nan 8.230 nan 0.000 0.432 221 V N -0.345 119.693 119.914 0.206 0.000 2.358 221 V HA -0.269 3.851 4.120 0.000 0.000 0.246 221 V C 2.384 178.611 176.094 0.220 0.000 1.047 221 V CA 1.704 64.152 62.300 0.246 0.000 1.035 221 V CB -0.366 31.563 31.823 0.176 0.000 0.658 221 V HN 0.408 nan 8.190 nan 0.000 0.452 222 E N -0.165 120.117 120.200 0.137 0.000 2.085 222 E HA -0.258 4.092 4.350 0.000 0.000 0.194 222 E C 2.462 179.106 176.600 0.075 0.000 0.994 222 E CA 1.421 57.870 56.400 0.080 0.000 0.801 222 E CB -0.178 29.558 29.700 0.059 0.000 0.743 222 E HN 0.401 nan 8.360 nan 0.000 0.453 223 R N 0.147 120.716 120.500 0.116 0.000 2.115 223 R HA -0.151 4.189 4.340 0.000 0.000 0.230 223 R C 2.256 178.642 176.300 0.143 0.000 1.111 223 R CA 1.481 57.646 56.100 0.109 0.000 0.976 223 R CB -0.346 30.028 30.300 0.124 0.000 0.870 223 R HN 0.455 nan 8.270 nan 0.000 0.445 224 W N 0.978 122.305 121.300 0.045 0.000 2.407 224 W HA -0.161 4.499 4.660 -0.000 0.000 0.305 224 W C 1.431 177.958 176.519 0.013 0.000 1.196 224 W CA 0.813 58.187 57.345 0.048 0.000 1.311 224 W CB -0.492 29.020 29.460 0.087 0.000 1.135 224 W HN 0.046 nan 8.180 nan 0.000 0.514 225 I N 1.478 121.790 120.570 -0.430 0.000 2.151 225 I HA -0.406 3.764 4.170 0.000 0.000 0.243 225 I C 2.982 178.841 176.117 -0.429 0.000 1.080 225 I CA 2.064 63.027 61.300 -0.561 0.000 1.339 225 I CB -0.754 37.120 38.000 -0.210 0.000 1.039 225 I HN 0.029 nan 8.210 nan 0.000 0.409 226 S N 0.407 115.969 115.700 -0.229 0.000 2.378 226 S HA -0.205 4.265 4.470 0.000 0.000 0.221 226 S C 2.122 176.609 174.600 -0.188 0.000 1.037 226 S CA 2.211 60.316 58.200 -0.158 0.000 1.069 226 S CB -0.570 62.587 63.200 -0.072 0.000 1.006 226 S HN 0.392 nan 8.310 nan 0.000 0.423 227 V N 1.325 121.145 119.914 -0.156 0.000 3.026 227 V HA 0.005 4.125 4.120 0.000 0.000 0.265 227 V C 1.973 177.928 176.094 -0.233 0.000 1.121 227 V CA 2.086 64.311 62.300 -0.124 0.000 1.142 227 V CB -1.006 30.810 31.823 -0.012 0.000 0.730 227 V HN 0.700 nan 8.190 nan 0.000 0.503 228 S N -0.466 114.933 115.700 -0.502 0.000 2.497 228 S HA 0.373 4.843 4.470 0.000 0.000 0.221 228 S C 1.779 176.129 174.600 -0.415 0.000 1.037 228 S CA 0.711 58.514 58.200 -0.662 0.000 0.920 228 S CB 0.043 62.209 63.200 -1.723 0.000 0.800 228 S HN 1.872 nan 8.310 nan 0.000 0.505 229 G N 1.617 110.203 108.800 -0.357 0.000 2.305 229 G HA2 -0.275 3.685 3.960 0.000 0.000 0.287 229 G HA3 -0.275 3.685 3.960 0.000 0.000 0.287 229 G C 0.696 175.475 174.900 -0.200 0.000 1.036 229 G CA 0.518 45.485 45.100 -0.223 0.000 0.887 229 G HN 1.375 nan 8.290 nan 0.000 0.505 230 V N -3.400 116.355 119.914 -0.265 0.000 3.041 230 V HA 0.406 4.526 4.120 0.000 0.000 0.260 230 V C 2.594 178.619 176.094 -0.115 0.000 1.105 230 V CA 1.877 64.081 62.300 -0.161 0.000 1.125 230 V CB -0.321 31.415 31.823 -0.145 0.000 0.730 230 V HN 1.283 nan 8.190 nan 0.000 0.479 231 A N 0.141 122.882 122.820 -0.132 0.000 2.239 231 A HA -0.065 4.255 4.320 0.000 0.000 0.209 231 A C 1.683 179.222 177.584 -0.075 0.000 1.171 231 A CA 1.075 53.056 52.037 -0.093 0.000 0.768 231 A CB -0.712 18.232 19.000 -0.094 0.000 0.790 231 A HN 0.492 nan 8.150 nan 0.000 0.478 232 D N 0.241 120.595 120.400 -0.077 0.000 2.263 232 D HA -0.055 4.585 4.640 0.000 0.000 0.208 232 D C -0.111 176.158 176.300 -0.051 0.000 0.971 232 D CA 1.122 55.086 54.000 -0.060 0.000 0.867 232 D CB 0.167 40.933 40.800 -0.057 0.000 0.929 232 D HN 0.435 nan 8.370 nan 0.000 0.492 233 D N -1.572 118.794 120.400 -0.055 0.000 2.616 233 D HA 0.094 4.734 4.640 0.000 0.000 0.238 233 D C -2.251 174.013 176.300 -0.061 0.000 1.354 233 D CA -1.634 52.334 54.000 -0.054 0.000 0.970 233 D CB 2.180 42.947 40.800 -0.055 0.000 1.369 233 D HN -0.167 nan 8.370 nan 0.000 0.585 234 P HA -0.018 nan 4.420 nan 0.000 0.236 234 P C 0.485 177.745 177.300 -0.068 0.000 1.172 234 P CA 0.426 63.494 63.100 -0.053 0.000 0.759 234 P CB 0.473 32.147 31.700 -0.043 0.000 0.843 235 N N -0.713 117.933 118.700 -0.090 0.000 2.236 235 N HA 0.043 4.783 4.740 0.000 0.000 0.196 235 N C 0.413 175.791 175.510 -0.221 0.000 1.114 235 N CA 0.012 52.981 53.050 -0.134 0.000 0.859 235 N CB -0.101 38.316 38.487 -0.117 0.000 0.982 235 N HN 0.097 nan 8.380 nan 0.000 0.493 236 N N 0.603 119.208 118.700 -0.158 0.000 2.482 236 N HA 0.025 4.765 4.740 0.000 0.000 0.260 236 N C -0.527 174.903 175.510 -0.133 0.000 1.236 236 N CA 0.138 53.098 53.050 -0.150 0.000 0.938 236 N CB 0.335 38.790 38.487 -0.053 0.000 1.128 236 N HN 0.002 nan 8.380 nan 0.000 0.448 237 Y N 1.493 121.825 120.300 0.054 0.000 2.377 237 Y HA 0.023 4.573 4.550 -0.000 0.000 0.330 237 Y C 1.426 177.372 175.900 0.078 0.000 1.108 237 Y CA -0.395 57.751 58.100 0.077 0.000 1.308 237 Y CB 0.577 39.100 38.460 0.106 0.000 1.216 237 Y HN 0.409 nan 8.280 nan 0.000 0.518 238 L N 3.057 124.394 121.223 0.190 0.000 2.064 238 L HA -0.185 4.155 4.340 0.000 0.000 0.216 238 L C -0.125 176.745 176.870 -0.000 0.000 1.077 238 L CA 1.816 56.654 54.840 -0.004 0.000 0.766 238 L CB -0.570 41.371 42.059 -0.197 0.000 0.890 238 L HN 0.405 nan 8.230 nan 0.000 0.435 239 F N -0.684 119.459 119.950 0.322 0.000 2.458 239 F HA 0.481 5.008 4.527 -0.000 0.000 0.336 239 F C 0.672 176.602 175.800 0.217 0.000 1.114 239 F CA -0.656 57.476 58.000 0.219 0.000 0.987 239 F CB 0.868 39.837 39.000 -0.052 0.000 1.130 239 F HN 0.162 nan 8.300 nan 0.000 0.458 240 C N 1.833 121.416 119.300 0.472 0.000 3.307 240 C HA 0.876 5.336 4.460 0.000 0.000 0.350 240 C C -0.424 174.707 174.990 0.235 0.000 1.549 240 C CA -1.409 57.798 59.018 0.314 0.000 1.396 240 C CB 1.944 29.874 27.740 0.317 0.000 1.970 240 C HN 0.967 nan 8.230 nan 0.000 0.441 241 R N 0.683 121.280 120.500 0.163 0.000 2.543 241 R HA 0.807 5.147 4.340 0.000 0.000 0.268 241 R C -1.451 174.940 176.300 0.152 0.000 1.067 241 R CA -0.441 55.724 56.100 0.109 0.000 1.142 241 R CB 0.608 30.946 30.300 0.062 0.000 1.110 241 R HN 0.603 nan 8.270 nan 0.000 0.549 242 V N 1.928 121.911 119.914 0.116 0.000 2.447 242 V HA 0.332 4.452 4.120 0.000 0.000 0.292 242 V C 0.075 176.214 176.094 0.076 0.000 1.021 242 V CA -0.923 61.453 62.300 0.127 0.000 0.850 242 V CB 1.302 33.225 31.823 0.166 0.000 1.005 242 V HN 0.714 nan 8.190 nan 0.000 0.426 243 R N 2.246 122.785 120.500 0.065 0.000 2.747 243 R HA 0.206 4.546 4.340 0.000 0.000 0.278 243 R C 1.602 177.927 176.300 0.041 0.000 1.153 243 R CA -0.071 56.056 56.100 0.045 0.000 1.206 243 R CB 0.500 30.823 30.300 0.039 0.000 1.161 243 R HN 0.772 nan 8.270 nan 0.000 0.589 244 K N 0.511 120.930 120.400 0.031 0.000 2.059 244 K HA -0.249 4.071 4.320 0.000 0.000 0.212 244 K C 0.996 177.615 176.600 0.030 0.000 1.050 244 K CA 2.213 58.517 56.287 0.028 0.000 0.927 244 K CB -0.504 32.009 32.500 0.022 0.000 0.714 244 K HN 0.559 nan 8.250 nan 0.000 0.447 245 N N 0.653 119.371 118.700 0.030 0.000 2.485 245 N HA 0.044 4.784 4.740 0.000 0.000 0.199 245 N C 0.755 176.287 175.510 0.036 0.000 1.236 245 N CA 0.588 53.655 53.050 0.029 0.000 0.852 245 N CB 0.018 38.519 38.487 0.024 0.000 1.018 245 N HN 0.460 nan 8.380 nan 0.000 0.457 246 G N -1.100 107.728 108.800 0.046 0.000 2.225 246 G HA2 -0.261 3.699 3.960 0.000 0.000 0.267 246 G HA3 -0.261 3.699 3.960 0.000 0.000 0.267 246 G C -0.420 174.517 174.900 0.063 0.000 1.024 246 G CA 0.457 45.593 45.100 0.061 0.000 0.784 246 G HN 0.345 nan 8.290 nan 0.000 0.507 247 V N 0.803 120.750 119.914 0.055 0.000 2.370 247 V HA 0.706 4.826 4.120 0.000 0.000 0.279 247 V C 0.974 177.107 176.094 0.064 0.000 1.029 247 V CA -0.347 61.981 62.300 0.046 0.000 0.870 247 V CB 1.210 33.052 31.823 0.031 0.000 0.984 247 V HN 0.967 nan 8.190 nan 0.000 0.451 248 A N 4.339 127.196 122.820 0.062 0.000 2.425 248 A HA 0.671 4.991 4.320 0.000 0.000 0.242 248 A C 0.598 178.223 177.584 0.068 0.000 1.077 248 A CA 0.347 52.438 52.037 0.090 0.000 0.781 248 A CB 0.461 19.470 19.000 0.015 0.000 1.020 248 A HN 1.500 nan 8.150 nan 0.000 0.494 249 A N 3.030 125.910 122.820 0.101 0.000 3.258 249 A HA 0.618 4.938 4.320 0.000 0.000 0.318 249 A C -2.607 175.036 177.584 0.098 0.000 0.990 249 A CA -1.309 50.776 52.037 0.079 0.000 0.885 249 A CB -0.207 18.839 19.000 0.077 0.000 1.090 249 A HN 0.592 nan 8.150 nan 0.000 0.479 250 P HA 0.327 nan 4.420 nan 0.000 0.270 250 P C 0.090 177.443 177.300 0.088 0.000 1.227 250 P CA 0.260 63.413 63.100 0.088 0.000 0.788 250 P CB 0.819 32.533 31.700 0.024 0.000 0.926 251 S N -0.621 115.148 115.700 0.114 0.000 2.558 251 S HA 0.564 5.034 4.470 0.000 0.000 0.277 251 S C -0.291 174.344 174.600 0.057 0.000 1.143 251 S CA -0.047 58.214 58.200 0.101 0.000 0.865 251 S CB 0.593 63.883 63.200 0.150 0.000 1.102 251 S HN 0.353 nan 8.310 nan 0.000 0.454 252 A N 2.258 125.050 122.820 -0.047 0.000 2.343 252 A HA 0.288 4.608 4.320 0.000 0.000 0.223 252 A C 1.543 179.012 177.584 -0.192 0.000 1.214 252 A CA 1.183 53.070 52.037 -0.249 0.000 0.900 252 A CB -0.523 18.371 19.000 -0.177 0.000 0.942 252 A HN 1.060 nan 8.150 nan 0.000 0.507 253 T N -1.689 112.894 114.554 0.048 0.000 3.031 253 T HA 0.147 4.497 4.350 0.000 0.000 0.236 253 T C 1.263 176.167 174.700 0.340 0.000 1.005 253 T CA 0.750 62.934 62.100 0.140 0.000 1.230 253 T CB -0.966 67.953 68.868 0.085 0.000 0.913 253 T HN 0.550 nan 8.240 nan 0.000 0.419 254 S N 2.292 118.153 115.700 0.270 0.000 2.610 254 S HA 0.497 4.967 4.470 0.000 0.000 0.273 254 S C -0.371 174.354 174.600 0.207 0.000 1.274 254 S CA -0.965 57.355 58.200 0.201 0.000 1.023 254 S CB 0.731 63.994 63.200 0.105 0.000 0.962 254 S HN 0.840 nan 8.310 nan 0.000 0.523 255 Q N 1.184 120.913 119.800 -0.118 0.000 2.433 255 Q HA 0.622 4.962 4.340 0.000 0.000 0.279 255 Q C -1.013 174.884 176.000 -0.170 0.000 1.105 255 Q CA -1.290 54.273 55.803 -0.400 0.000 0.815 255 Q CB 1.005 29.079 28.738 -1.107 0.000 1.403 255 Q HN 0.555 nan 8.270 nan 0.000 0.435 256 L N 2.600 123.757 121.223 -0.110 0.000 2.601 256 L HA 0.035 4.375 4.340 0.000 0.000 0.277 256 L C -0.108 176.697 176.870 -0.109 0.000 1.219 256 L CA 0.907 55.700 54.840 -0.080 0.000 0.915 256 L CB 0.608 42.619 42.059 -0.081 0.000 1.160 256 L HN 0.839 nan 8.230 nan 0.000 0.494 257 S N 1.997 117.648 115.700 -0.081 0.000 2.560 257 S HA 0.055 4.525 4.470 0.000 0.000 0.284 257 S C 1.409 175.963 174.600 -0.077 0.000 1.327 257 S CA 0.028 58.191 58.200 -0.062 0.000 1.055 257 S CB 0.517 63.695 63.200 -0.036 0.000 0.868 257 S HN 0.849 nan 8.310 nan 0.000 0.506 258 T N 0.687 115.216 114.554 -0.042 0.000 2.929 258 T HA -0.140 4.210 4.350 0.000 0.000 0.271 258 T C 1.655 176.338 174.700 -0.028 0.000 1.085 258 T CA 1.060 63.142 62.100 -0.029 0.000 1.125 258 T CB -0.370 68.513 68.868 0.025 0.000 0.874 258 T HN 0.655 nan 8.240 nan 0.000 0.494 259 R N 1.827 122.314 120.500 -0.022 0.000 2.148 259 R HA 0.244 4.584 4.340 0.000 0.000 0.227 259 R C 2.446 178.720 176.300 -0.045 0.000 1.103 259 R CA 1.300 57.391 56.100 -0.015 0.000 0.983 259 R CB -0.988 29.308 30.300 -0.007 0.000 0.874 259 R HN 0.499 nan 8.270 nan 0.000 0.451 260 A N 0.066 122.833 122.820 -0.088 0.000 1.929 260 A HA 0.002 4.322 4.320 0.000 0.000 0.216 260 A C 2.096 179.536 177.584 -0.240 0.000 1.176 260 A CA 1.020 52.973 52.037 -0.139 0.000 0.628 260 A CB -0.397 18.512 19.000 -0.151 0.000 0.816 260 A HN 0.322 nan 8.150 nan 0.000 0.444 261 L N -0.881 120.160 121.223 -0.304 0.000 2.093 261 L HA -0.151 4.189 4.340 0.000 0.000 0.208 261 L C 2.512 179.288 176.870 -0.157 0.000 1.085 261 L CA 1.428 55.954 54.840 -0.523 0.000 0.755 261 L CB -0.560 41.209 42.059 -0.483 0.000 0.904 261 L HN 0.450 nan 8.230 nan 0.000 0.435 262 E N 0.168 120.382 120.200 0.024 0.000 2.150 262 E HA -0.153 4.197 4.350 0.000 0.000 0.193 262 E C 2.203 178.888 176.600 0.142 0.000 0.985 262 E CA 0.915 57.421 56.400 0.177 0.000 0.814 262 E CB -0.173 29.594 29.700 0.113 0.000 0.752 262 E HN 0.527 nan 8.360 nan 0.000 0.466 263 G N 0.953 109.768 108.800 0.025 0.000 2.432 263 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 263 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 263 G C 1.538 176.449 174.900 0.018 0.000 1.135 263 G CA 0.394 45.505 45.100 0.018 0.000 0.767 263 G HN 0.142 nan 8.290 nan 0.000 0.550 264 I N -0.436 120.089 120.570 -0.075 0.000 2.252 264 I HA -0.093 4.077 4.170 0.000 0.000 0.245 264 I C 2.380 178.521 176.117 0.039 0.000 1.102 264 I CA 0.736 61.972 61.300 -0.107 0.000 1.385 264 I CB -0.227 37.570 38.000 -0.338 0.000 1.064 264 I HN 0.038 nan 8.210 nan 0.000 0.414 265 F N 1.196 121.217 119.950 0.120 0.000 2.134 265 F HA -0.222 4.305 4.527 0.000 0.000 0.299 265 F C 2.654 178.622 175.800 0.280 0.000 1.097 265 F CA 1.715 59.827 58.000 0.186 0.000 1.264 265 F CB -0.544 38.542 39.000 0.143 0.000 1.001 265 F HN 0.153 nan 8.300 nan 0.000 0.479 266 E N 0.199 120.616 120.200 0.361 0.000 2.072 266 E HA -0.178 4.172 4.350 0.000 0.000 0.191 266 E C 2.283 179.023 176.600 0.235 0.000 0.985 266 E CA 1.110 57.655 56.400 0.241 0.000 0.801 266 E CB -0.176 29.608 29.700 0.139 0.000 0.750 266 E HN 0.295 nan 8.360 nan 0.000 0.452 267 A N 0.572 123.503 122.820 0.185 0.000 1.898 267 A HA -0.109 4.211 4.320 0.000 0.000 0.216 267 A C 2.379 180.080 177.584 0.194 0.000 1.181 267 A CA 1.859 53.984 52.037 0.145 0.000 0.620 267 A CB -0.906 18.144 19.000 0.083 0.000 0.819 267 A HN 0.346 nan 8.150 nan 0.000 0.442 268 T N -1.150 113.564 114.554 0.267 0.000 2.929 268 T HA -0.144 4.206 4.350 0.000 0.000 0.271 268 T C 1.774 176.757 174.700 0.470 0.000 1.085 268 T CA 1.399 63.708 62.100 0.349 0.000 1.125 268 T CB -0.386 68.719 68.868 0.396 0.000 0.874 268 T HN 0.675 nan 8.240 nan 0.000 0.494 269 H N 1.084 120.347 119.070 0.322 0.000 2.384 269 H HA 0.164 4.720 4.556 0.000 0.000 0.300 269 H C 2.545 177.936 175.328 0.105 0.000 1.057 269 H CA 0.926 56.999 56.048 0.042 0.000 1.370 269 H CB 0.056 29.664 29.762 -0.257 0.000 1.417 269 H HN 0.215 nan 8.280 nan 0.000 0.527 270 R N 0.912 121.501 120.500 0.149 0.000 2.148 270 R HA -0.056 4.284 4.340 0.000 0.000 0.227 270 R C 2.269 178.579 176.300 0.016 0.000 1.103 270 R CA 0.463 56.607 56.100 0.073 0.000 0.983 270 R CB -0.119 30.239 30.300 0.097 0.000 0.874 270 R HN 0.301 nan 8.270 nan 0.000 0.451 271 L N 0.942 122.189 121.223 0.040 0.000 2.376 271 L HA -0.029 4.311 4.340 0.000 0.000 0.219 271 L C 1.279 178.110 176.870 -0.064 0.000 1.133 271 L CA 1.522 56.369 54.840 0.012 0.000 0.816 271 L CB -0.058 42.037 42.059 0.059 0.000 0.933 271 L HN 0.307 nan 8.230 nan 0.000 0.449 272 I N -2.380 118.098 120.570 -0.154 0.000 4.244 272 I HA -0.087 4.083 4.170 0.000 0.000 0.318 272 I C 0.952 176.647 176.117 -0.703 0.000 1.282 272 I CA 0.220 61.265 61.300 -0.424 0.000 1.276 272 I CB 0.293 37.968 38.000 -0.542 0.000 1.183 272 I HN 0.052 nan 8.210 nan 0.000 0.431 273 Y N 1.121 121.246 120.300 -0.291 0.000 2.527 273 Y HA 0.508 5.058 4.550 0.000 0.000 0.247 273 Y C 1.251 177.044 175.900 -0.180 0.000 1.138 273 Y CA 0.078 58.005 58.100 -0.289 0.000 1.228 273 Y CB 0.507 38.651 38.460 -0.527 0.000 1.252 273 Y HN 0.124 nan 8.280 nan 0.000 0.531 274 G N 1.312 110.096 108.800 -0.026 0.000 2.782 274 G HA2 -0.021 3.939 3.960 0.000 0.000 0.228 274 G HA3 -0.021 3.939 3.960 0.000 0.000 0.228 274 G C -0.045 174.875 174.900 0.034 0.000 1.372 274 G CA -0.786 44.316 45.100 0.003 0.000 0.862 274 G HN 0.632 nan 8.290 nan 0.000 0.547 275 A N 0.101 122.941 122.820 0.033 0.000 2.483 275 A HA 0.537 4.857 4.320 0.000 0.000 0.238 275 A C 1.028 178.639 177.584 0.046 0.000 1.070 275 A CA 1.223 53.285 52.037 0.041 0.000 0.770 275 A CB 0.022 19.038 19.000 0.026 0.000 1.008 275 A HN 1.343 nan 8.150 nan 0.000 0.497 276 K N 2.293 122.723 120.400 0.050 0.000 2.185 276 K HA 0.297 4.617 4.320 0.000 0.000 0.271 276 K C -0.642 175.969 176.600 0.018 0.000 1.013 276 K CA -0.627 55.683 56.287 0.038 0.000 0.943 276 K CB 0.619 33.135 32.500 0.026 0.000 0.998 276 K HN 0.742 nan 8.250 nan 0.000 0.468 277 D N 1.467 121.874 120.400 0.011 0.000 2.390 277 D HA -0.135 4.505 4.640 0.000 0.000 0.236 277 D C 0.177 176.476 176.300 -0.001 0.000 1.189 277 D CA -0.110 53.893 54.000 0.005 0.000 0.887 277 D CB 0.411 41.212 40.800 0.002 0.000 1.198 277 D HN 0.685 nan 8.370 nan 0.000 0.444 278 D N -0.590 119.809 120.400 -0.001 0.000 2.413 278 D HA -0.091 4.549 4.640 0.000 0.000 0.237 278 D C 1.102 177.397 176.300 -0.008 0.000 1.171 278 D CA -0.009 53.989 54.000 -0.005 0.000 0.839 278 D CB -0.218 40.581 40.800 -0.002 0.000 0.950 278 D HN 0.351 nan 8.370 nan 0.000 0.499 279 S N 0.373 116.067 115.700 -0.009 0.000 2.442 279 S HA -0.008 4.462 4.470 0.000 0.000 0.236 279 S C 1.999 176.589 174.600 -0.017 0.000 1.007 279 S CA 1.307 59.500 58.200 -0.012 0.000 0.965 279 S CB -0.566 62.628 63.200 -0.011 0.000 0.773 279 S HN 0.526 nan 8.310 nan 0.000 0.504 280 G N 0.227 109.014 108.800 -0.022 0.000 2.267 280 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 280 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 280 G C 0.046 174.921 174.900 -0.042 0.000 0.998 280 G CA 0.382 45.465 45.100 -0.029 0.000 0.620 280 G HN 0.703 nan 8.290 nan 0.000 0.529 281 Q N 0.315 120.094 119.800 -0.036 0.000 2.469 281 Q HA 0.382 4.722 4.340 0.000 0.000 0.279 281 Q C 0.929 176.886 176.000 -0.073 0.000 1.097 281 Q CA 0.262 56.040 55.803 -0.042 0.000 0.951 281 Q CB 0.327 29.052 28.738 -0.021 0.000 1.297 281 Q HN 0.535 nan 8.270 nan 0.000 0.465 282 R N 0.488 120.927 120.500 -0.102 0.000 2.549 282 R HA 0.107 4.447 4.340 0.000 0.000 0.267 282 R C -0.820 175.402 176.300 -0.131 0.000 1.045 282 R CA -0.303 55.655 56.100 -0.236 0.000 1.115 282 R CB 0.547 30.600 30.300 -0.412 0.000 1.121 282 R HN 0.678 nan 8.270 nan 0.000 0.543 283 Y N 0.380 120.644 120.300 -0.060 0.000 3.389 283 Y HA -0.234 4.316 4.550 0.000 0.000 0.213 283 Y C 0.548 176.374 175.900 -0.123 0.000 1.272 283 Y CA 0.165 58.216 58.100 -0.082 0.000 1.444 283 Y CB -1.915 36.512 38.460 -0.055 0.000 1.445 283 Y HN 0.588 nan 8.280 nan 0.000 0.583 284 L N -1.348 119.851 121.223 -0.039 0.000 2.554 284 L HA 0.350 4.690 4.340 0.000 0.000 0.226 284 L C 1.375 178.081 176.870 -0.274 0.000 1.137 284 L CA 0.809 55.591 54.840 -0.096 0.000 0.863 284 L CB -0.022 41.999 42.059 -0.063 0.000 0.985 284 L HN 0.465 nan 8.230 nan 0.000 0.451 285 A N -2.179 120.416 122.820 -0.375 0.000 2.568 285 A HA 0.492 4.812 4.320 0.000 0.000 0.291 285 A C -1.834 175.481 177.584 -0.448 0.000 1.159 285 A CA -0.631 50.854 52.037 -0.919 0.000 0.679 285 A CB 0.539 19.171 19.000 -0.614 0.000 1.285 285 A HN 0.009 nan 8.150 nan 0.000 0.428 286 W N 1.886 122.973 121.300 -0.355 0.000 2.251 286 W HA 0.464 5.124 4.660 -0.000 0.000 0.327 286 W C 0.494 176.938 176.519 -0.124 0.000 1.361 286 W CA -0.025 57.218 57.345 -0.171 0.000 1.234 286 W CB 0.529 29.983 29.460 -0.011 0.000 1.212 286 W HN 0.792 nan 8.180 nan 0.000 0.557 287 S N 0.613 116.313 115.700 -0.001 0.000 2.806 287 S HA 0.612 5.082 4.470 0.000 0.000 0.315 287 S C 1.122 175.589 174.600 -0.221 0.000 1.127 287 S CA -0.349 57.864 58.200 0.022 0.000 0.918 287 S CB 1.222 64.513 63.200 0.152 0.000 1.240 287 S HN 0.540 nan 8.310 nan 0.000 0.552 288 G N -0.766 108.078 108.800 0.074 0.000 2.537 288 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 288 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 288 G C 0.706 175.619 174.900 0.021 0.000 1.111 288 G CA 1.001 46.196 45.100 0.159 0.000 0.748 288 G HN 0.810 nan 8.290 nan 0.000 0.564 289 H N -1.191 117.763 119.070 -0.194 0.000 2.755 289 H HA 0.336 4.892 4.556 0.000 0.000 0.273 289 H C 2.456 177.589 175.328 -0.325 0.000 1.055 289 H CA 0.312 56.248 56.048 -0.188 0.000 1.191 289 H CB 0.653 30.365 29.762 -0.084 0.000 1.536 289 H HN 0.217 nan 8.280 nan 0.000 0.529 290 S N 0.196 115.621 115.700 -0.459 0.000 2.365 290 S HA -0.248 4.222 4.470 0.000 0.000 0.225 290 S C 2.400 176.827 174.600 -0.288 0.000 1.039 290 S CA 1.289 59.230 58.200 -0.432 0.000 1.033 290 S CB -0.324 62.476 63.200 -0.667 0.000 0.887 290 S HN 0.615 nan 8.310 nan 0.000 0.447 291 A N 1.278 123.908 122.820 -0.318 0.000 1.972 291 A HA -0.082 4.238 4.320 0.000 0.000 0.219 291 A C 2.125 179.673 177.584 -0.060 0.000 1.169 291 A CA 1.192 53.256 52.037 0.046 0.000 0.635 291 A CB -0.407 18.666 19.000 0.121 0.000 0.810 291 A HN 0.373 nan 8.150 nan 0.000 0.446 292 R N -0.539 119.843 120.500 -0.197 0.000 2.064 292 R HA -0.118 4.222 4.340 0.000 0.000 0.228 292 R C 2.330 178.545 176.300 -0.142 0.000 1.144 292 R CA 1.873 57.863 56.100 -0.183 0.000 0.932 292 R CB -0.670 29.438 30.300 -0.320 0.000 0.833 292 R HN 0.562 nan 8.270 nan 0.000 0.429 293 V N -0.995 118.693 119.914 -0.377 0.000 2.490 293 V HA -0.059 4.061 4.120 0.000 0.000 0.250 293 V C 1.859 177.816 176.094 -0.229 0.000 1.061 293 V CA 2.273 64.184 62.300 -0.648 0.000 1.064 293 V CB -0.925 30.392 31.823 -0.845 0.000 0.670 293 V HN 0.429 nan 8.190 nan 0.000 0.461 294 G N -0.503 108.234 108.800 -0.106 0.000 2.403 294 G HA2 0.017 3.977 3.960 0.000 0.000 0.216 294 G HA3 0.017 3.977 3.960 0.000 0.000 0.216 294 G C 1.697 176.647 174.900 0.083 0.000 1.154 294 G CA 0.876 45.988 45.100 0.019 0.000 0.784 294 G HN 0.885 nan 8.290 nan 0.000 0.538 295 A N 1.100 123.930 122.820 0.018 0.000 1.929 295 A HA 0.419 4.739 4.320 0.000 0.000 0.216 295 A C 2.761 180.333 177.584 -0.021 0.000 1.176 295 A CA 1.836 53.794 52.037 -0.130 0.000 0.628 295 A CB -0.625 18.148 19.000 -0.378 0.000 0.816 295 A HN 0.634 nan 8.150 nan 0.000 0.444 296 A N 0.085 122.948 122.820 0.072 0.000 1.902 296 A HA -0.181 4.139 4.320 0.000 0.000 0.217 296 A C 2.261 179.885 177.584 0.066 0.000 1.181 296 A CA 1.614 53.730 52.037 0.132 0.000 0.623 296 A CB -0.461 18.673 19.000 0.224 0.000 0.818 296 A HN 0.534 nan 8.150 nan 0.000 0.443 297 R N -0.564 119.967 120.500 0.053 0.000 2.075 297 R HA -0.100 4.240 4.340 0.000 0.000 0.232 297 R C 1.674 177.999 176.300 0.041 0.000 1.126 297 R CA 1.331 57.456 56.100 0.042 0.000 0.963 297 R CB -0.381 29.940 30.300 0.035 0.000 0.858 297 R HN 0.475 nan 8.270 nan 0.000 0.435 298 D N 0.398 120.831 120.400 0.056 0.000 2.149 298 D HA -0.175 4.465 4.640 0.000 0.000 0.198 298 D C 1.875 178.203 176.300 0.046 0.000 0.990 298 D CA 1.371 55.412 54.000 0.069 0.000 0.839 298 D CB 0.023 40.905 40.800 0.137 0.000 0.948 298 D HN 0.252 nan 8.370 nan 0.000 0.460 299 M N 0.199 119.817 119.600 0.030 0.000 2.098 299 M HA -0.063 4.417 4.480 0.000 0.000 0.262 299 M C 2.411 178.724 176.300 0.022 0.000 1.072 299 M CA 1.028 56.341 55.300 0.023 0.000 1.133 299 M CB -0.142 32.471 32.600 0.021 0.000 1.344 299 M HN -0.065 nan 8.290 nan 0.000 0.414 300 A N 0.868 123.701 122.820 0.021 0.000 1.865 300 A HA -0.249 4.071 4.320 0.000 0.000 0.217 300 A C 2.078 179.670 177.584 0.012 0.000 1.191 300 A CA 2.312 54.355 52.037 0.011 0.000 0.623 300 A CB -0.896 18.107 19.000 0.004 0.000 0.826 300 A HN 0.518 nan 8.150 nan 0.000 0.444 301 R N -0.058 120.453 120.500 0.018 0.000 2.200 301 R HA -0.013 4.327 4.340 0.000 0.000 0.234 301 R C 1.110 177.421 176.300 0.018 0.000 1.127 301 R CA 1.467 57.577 56.100 0.017 0.000 0.989 301 R CB -0.351 29.962 30.300 0.022 0.000 0.869 301 R HN 0.377 nan 8.270 nan 0.000 0.459 302 A N -0.307 122.525 122.820 0.021 0.000 3.003 302 A HA 0.529 4.849 4.320 0.000 0.000 0.301 302 A C 0.859 178.453 177.584 0.016 0.000 1.280 302 A CA 0.034 52.084 52.037 0.020 0.000 0.973 302 A CB -0.309 18.708 19.000 0.027 0.000 1.110 302 A HN 0.610 nan 8.150 nan 0.000 0.590 303 G N -0.336 108.472 108.800 0.012 0.000 2.779 303 G HA2 -0.153 3.807 3.960 0.000 0.000 0.284 303 G HA3 -0.153 3.807 3.960 0.000 0.000 0.284 303 G C 0.504 175.410 174.900 0.009 0.000 1.326 303 G CA 0.392 45.498 45.100 0.009 0.000 0.983 303 G HN 1.702 nan 8.290 nan 0.000 0.555 304 V N 0.540 120.461 119.914 0.011 0.000 4.364 304 V HA -0.057 4.063 4.120 0.000 0.000 0.463 304 V C 1.256 177.356 176.094 0.011 0.000 0.683 304 V CA 1.354 63.662 62.300 0.013 0.000 1.829 304 V CB -1.826 30.006 31.823 0.016 0.000 2.191 304 V HN 2.292 nan 8.190 nan 0.000 0.495 305 S N 5.606 121.312 115.700 0.010 0.000 2.558 305 S HA 0.261 4.731 4.470 0.000 0.000 0.287 305 S C 1.311 175.918 174.600 0.011 0.000 1.321 305 S CA -0.262 57.943 58.200 0.008 0.000 1.048 305 S CB 0.920 64.125 63.200 0.009 0.000 0.844 305 S HN 0.558 nan 8.310 nan 0.000 0.512 306 I N 2.728 123.299 120.570 0.003 0.000 2.208 306 I HA -0.104 4.066 4.170 0.000 0.000 0.245 306 I C -0.300 175.829 176.117 0.021 0.000 1.097 306 I CA 0.986 62.285 61.300 -0.001 0.000 1.363 306 I CB -2.959 35.029 38.000 -0.020 0.000 1.051 306 I HN 0.532 nan 8.210 nan 0.000 0.413 307 P HA -0.197 nan 4.420 nan 0.000 0.215 307 P C 1.554 178.883 177.300 0.048 0.000 1.157 307 P CA 1.603 64.722 63.100 0.033 0.000 0.874 307 P CB -0.131 31.582 31.700 0.022 0.000 0.790 308 E N -0.529 119.694 120.200 0.039 0.000 2.110 308 E HA -0.123 4.227 4.350 0.000 0.000 0.193 308 E C 2.241 178.882 176.600 0.067 0.000 0.988 308 E CA 0.795 57.219 56.400 0.041 0.000 0.804 308 E CB -0.386 29.330 29.700 0.027 0.000 0.745 308 E HN 0.279 nan 8.360 nan 0.000 0.458 309 I N 0.377 120.998 120.570 0.086 0.000 2.179 309 I HA -0.312 3.858 4.170 0.000 0.000 0.242 309 I C 2.492 178.783 176.117 0.290 0.000 1.088 309 I CA 1.022 62.415 61.300 0.154 0.000 1.357 309 I CB -0.222 37.843 38.000 0.108 0.000 1.051 309 I HN 0.165 nan 8.210 nan 0.000 0.409 310 M N 0.138 119.887 119.600 0.247 0.000 2.073 310 M HA -0.289 4.191 4.480 0.000 0.000 0.258 310 M C 2.381 178.816 176.300 0.225 0.000 1.070 310 M CA 1.998 57.504 55.300 0.342 0.000 1.103 310 M CB -0.530 32.183 32.600 0.189 0.000 1.321 310 M HN 0.160 nan 8.290 nan 0.000 0.405 311 Q N -0.677 119.190 119.800 0.112 0.000 2.045 311 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 311 Q C 2.132 178.124 176.000 -0.013 0.000 0.991 311 Q CA 2.156 57.981 55.803 0.037 0.000 0.851 311 Q CB -0.335 28.418 28.738 0.025 0.000 0.911 311 Q HN 0.629 nan 8.270 nan 0.000 0.418 312 A N 0.202 123.026 122.820 0.007 0.000 1.873 312 A HA -0.171 4.149 4.320 0.000 0.000 0.218 312 A C 2.124 179.598 177.584 -0.183 0.000 1.193 312 A CA 2.020 54.023 52.037 -0.056 0.000 0.629 312 A CB -1.091 17.902 19.000 -0.011 0.000 0.826 312 A HN 0.545 nan 8.150 nan 0.000 0.447 313 G N -2.366 106.271 108.800 -0.271 0.000 2.985 313 G HA2 0.374 4.334 3.960 0.000 0.000 0.209 313 G HA3 0.374 4.334 3.960 0.000 0.000 0.209 313 G C 1.138 175.467 174.900 -0.952 0.000 1.165 313 G CA 0.577 45.105 45.100 -0.954 0.000 0.776 313 G HN 1.730 nan 8.290 nan 0.000 0.541 314 G N -1.028 107.512 108.800 -0.435 0.000 2.176 314 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 314 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 314 G C 0.285 175.049 174.900 -0.225 0.000 1.024 314 G CA -0.073 44.852 45.100 -0.290 0.000 0.755 314 G HN 0.267 nan 8.290 nan 0.000 0.507 315 W N -0.044 121.253 121.300 -0.005 0.000 2.313 315 W HA 0.538 5.198 4.660 0.000 0.000 0.328 315 W C 1.393 177.906 176.519 -0.009 0.000 1.197 315 W CA 0.324 57.666 57.345 -0.005 0.000 1.235 315 W CB 1.091 30.546 29.460 -0.009 0.000 1.158 315 W HN 0.376 nan 8.180 nan 0.000 0.578 316 T N -1.722 112.968 114.554 0.226 0.000 3.044 316 T HA 0.171 4.521 4.350 0.000 0.000 0.260 316 T C 0.208 174.963 174.700 0.092 0.000 1.019 316 T CA -0.016 62.157 62.100 0.121 0.000 0.921 316 T CB 0.209 69.123 68.868 0.077 0.000 1.053 316 T HN 0.363 nan 8.240 nan 0.000 0.533 317 N N -0.294 118.467 118.700 0.101 0.000 3.357 317 N HA 0.568 5.308 4.740 0.000 0.000 0.359 317 N C 0.501 175.991 175.510 -0.034 0.000 1.477 317 N CA -0.176 52.888 53.050 0.023 0.000 0.645 317 N CB 2.043 40.534 38.487 0.006 0.000 1.703 317 N HN 0.034 nan 8.380 nan 0.000 0.597 318 V N -3.331 116.526 119.914 -0.094 0.000 3.221 318 V HA 0.257 4.377 4.120 0.000 0.000 0.254 318 V C 1.219 177.183 176.094 -0.216 0.000 1.586 318 V CA 0.112 62.323 62.300 -0.147 0.000 1.074 318 V CB -0.368 31.397 31.823 -0.096 0.000 0.912 318 V HN 0.509 nan 8.190 nan 0.000 0.426 319 N N 1.241 119.828 118.700 -0.188 0.000 2.007 319 N HA -0.185 4.556 4.740 0.000 0.000 0.197 319 N C 1.810 177.117 175.510 -0.338 0.000 1.050 319 N CA 2.958 55.882 53.050 -0.210 0.000 0.856 319 N CB -0.177 38.217 38.487 -0.155 0.000 1.050 319 N HN 0.404 nan 8.380 nan 0.000 0.423 320 I N 0.993 121.306 120.570 -0.427 0.000 2.151 320 I HA -0.246 3.924 4.170 0.000 0.000 0.243 320 I C 2.491 178.022 176.117 -0.976 0.000 1.080 320 I CA 1.272 62.155 61.300 -0.695 0.000 1.339 320 I CB -1.751 35.871 38.000 -0.630 0.000 1.039 320 I HN 0.281 nan 8.210 nan 0.000 0.409 321 V N -1.120 118.216 119.914 -0.964 0.000 2.287 321 V HA -0.291 3.829 4.120 0.000 0.000 0.248 321 V C 2.490 178.319 176.094 -0.441 0.000 1.053 321 V CA 1.640 63.431 62.300 -0.849 0.000 1.027 321 V CB -0.816 30.580 31.823 -0.712 0.000 0.646 321 V HN 0.261 nan 8.190 nan 0.000 0.447 322 M N 0.745 120.135 119.600 -0.350 0.000 2.067 322 M HA -0.160 4.320 4.480 0.000 0.000 0.260 322 M C 2.345 178.535 176.300 -0.184 0.000 1.069 322 M CA 2.518 57.692 55.300 -0.210 0.000 1.117 322 M CB -1.292 31.205 32.600 -0.172 0.000 1.334 322 M HN 0.572 nan 8.290 nan 0.000 0.407 323 N N 0.118 118.662 118.700 -0.259 0.000 2.132 323 N HA -0.213 4.527 4.740 0.000 0.000 0.191 323 N C 1.333 176.796 175.510 -0.079 0.000 1.015 323 N CA 1.668 54.595 53.050 -0.204 0.000 0.864 323 N CB -0.227 38.079 38.487 -0.301 0.000 1.006 323 N HN 0.260 nan 8.380 nan 0.000 0.430 324 Y N 0.077 120.298 120.300 -0.133 0.000 2.421 324 Y HA -0.014 4.536 4.550 0.000 0.000 0.292 324 Y C 1.751 177.606 175.900 -0.075 0.000 1.136 324 Y CA 0.230 58.270 58.100 -0.099 0.000 1.255 324 Y CB -0.123 38.272 38.460 -0.109 0.000 0.991 324 Y HN 0.111 nan 8.280 nan 0.000 0.552 325 I N 0.022 120.629 120.570 0.063 0.000 3.716 325 I HA -0.033 4.137 4.170 0.000 0.000 0.229 325 I C 0.808 176.929 176.117 0.008 0.000 1.022 325 I CA 0.169 61.484 61.300 0.025 0.000 1.503 325 I CB -1.512 36.484 38.000 -0.006 0.000 1.378 325 I HN -0.029 nan 8.210 nan 0.000 0.449 326 R N 3.372 123.863 120.500 -0.014 0.000 2.114 326 R HA -0.255 4.085 4.340 0.000 0.000 0.164 326 R C 0.233 176.529 176.300 -0.006 0.000 0.443 326 R CA 0.982 57.072 56.100 -0.017 0.000 0.438 326 R CB -1.593 28.690 30.300 -0.029 0.000 1.627 326 R HN 0.733 nan 8.270 nan 0.000 0.550 327 N N -0.513 118.186 118.700 -0.002 0.000 2.034 327 N HA -0.054 4.686 4.740 0.000 0.000 0.286 327 N C 0.021 175.533 175.510 0.004 0.000 1.316 327 N CA -0.009 53.042 53.050 0.002 0.000 0.854 327 N CB 0.109 38.600 38.487 0.007 0.000 1.582 327 N HN 0.188 nan 8.380 nan 0.000 0.719 328 L N 1.713 122.939 121.223 0.004 0.000 2.157 328 L HA 0.168 4.508 4.340 0.000 0.000 0.201 328 L C 0.238 177.110 176.870 0.004 0.000 1.221 328 L CA 1.239 56.083 54.840 0.006 0.000 0.915 328 L CB -0.588 41.476 42.059 0.009 0.000 1.013 328 L HN 0.119 nan 8.230 nan 0.000 0.522 329 D N -0.545 119.856 120.400 0.002 0.000 2.801 329 D HA 0.082 4.722 4.640 0.000 0.000 0.232 329 D C 0.708 177.007 176.300 -0.002 0.000 1.128 329 D CA 0.008 54.008 54.000 0.001 0.000 1.003 329 D CB -0.033 40.767 40.800 0.001 0.000 1.110 329 D HN 0.127 nan 8.370 nan 0.000 0.477 330 S N 0.121 115.820 115.700 -0.002 0.000 2.288 330 S HA -0.031 4.439 4.470 0.000 0.000 0.198 330 S C 1.033 175.631 174.600 -0.003 0.000 1.021 330 S CA 0.161 58.358 58.200 -0.004 0.000 0.973 330 S CB -0.207 62.990 63.200 -0.004 0.000 0.946 330 S HN 0.323 nan 8.310 nan 0.000 0.470 331 E N 1.090 121.289 120.200 -0.002 0.000 4.517 331 E HA 0.359 4.709 4.350 0.000 0.000 0.408 331 E C -0.595 176.004 176.600 -0.000 0.000 1.456 331 E CA 0.423 56.822 56.400 -0.001 0.000 2.449 331 E CB -0.143 29.557 29.700 -0.001 0.000 1.556 331 E HN 0.428 nan 8.360 nan 0.000 0.781 332 T N -0.466 114.088 114.554 0.000 0.000 0.564 332 T HA 0.118 4.468 4.350 0.000 0.000 0.771 332 T C 0.529 175.229 174.700 0.000 0.000 0.992 332 T CA 0.700 62.800 62.100 0.001 0.000 4.064 332 T CB -1.665 67.204 68.868 0.002 0.000 2.295 332 T HN 1.094 nan 8.240 nan 0.000 0.396 333 G N 2.942 111.742 108.800 0.000 0.000 2.620 333 G HA2 0.135 4.095 3.960 0.000 0.000 0.315 333 G HA3 0.135 4.095 3.960 0.000 0.000 0.315 333 G C 1.257 176.157 174.900 -0.001 0.000 1.179 333 G CA 2.215 47.315 45.100 -0.000 0.000 0.971 333 G HN 2.607 nan 8.290 nan 0.000 0.544 334 A N -2.217 120.603 122.820 -0.001 0.000 5.251 334 A HA -0.335 3.985 4.320 0.000 0.000 0.334 334 A C 2.127 179.710 177.584 -0.002 0.000 1.764 334 A CA 3.882 55.918 52.037 -0.002 0.000 0.708 334 A CB -1.457 17.541 19.000 -0.003 0.000 1.420 334 A HN 1.718 nan 8.150 nan 0.000 0.394 335 M N -1.184 118.414 119.600 -0.003 0.000 2.132 335 M HA -0.115 4.365 4.480 0.000 0.000 0.263 335 M C 2.283 178.581 176.300 -0.002 0.000 1.065 335 M CA 2.221 57.519 55.300 -0.003 0.000 1.122 335 M CB -1.144 31.454 32.600 -0.003 0.000 1.365 335 M HN 0.584 nan 8.290 nan 0.000 0.411 336 V N 1.190 121.103 119.914 -0.002 0.000 2.219 336 V HA -0.347 3.773 4.120 0.000 0.000 0.248 336 V C 2.434 178.528 176.094 -0.001 0.000 1.053 336 V CA 2.607 64.906 62.300 -0.001 0.000 1.009 336 V CB -1.185 30.637 31.823 -0.001 0.000 0.636 336 V HN 0.545 nan 8.190 nan 0.000 0.445 337 R N 0.485 120.985 120.500 -0.001 0.000 2.139 337 R HA -0.181 4.159 4.340 0.000 0.000 0.243 337 R C 2.161 178.461 176.300 -0.001 0.000 1.145 337 R CA 2.105 58.205 56.100 -0.000 0.000 0.976 337 R CB -0.683 29.617 30.300 -0.000 0.000 0.866 337 R HN 0.508 nan 8.270 nan 0.000 0.449 338 L N 0.115 121.337 121.223 -0.001 0.000 2.131 338 L HA -0.003 4.337 4.340 0.000 0.000 0.206 338 L C 2.337 179.206 176.870 -0.001 0.000 1.087 338 L CA 0.813 55.652 54.840 -0.001 0.000 0.767 338 L CB -0.056 42.002 42.059 -0.002 0.000 0.917 338 L HN 0.285 nan 8.230 nan 0.000 0.441 339 L N -0.416 120.806 121.223 -0.001 0.000 2.056 339 L HA -0.214 4.126 4.340 0.000 0.000 0.207 339 L C 2.247 179.117 176.870 -0.001 0.000 1.078 339 L CA 1.082 55.921 54.840 -0.001 0.000 0.749 339 L CB -0.093 41.965 42.059 -0.001 0.000 0.901 339 L HN 0.221 nan 8.230 nan 0.000 0.433 340 E N -0.271 119.929 120.200 -0.001 0.000 1.983 340 E HA -0.128 4.222 4.350 0.000 0.000 0.208 340 E C 0.335 176.934 176.600 -0.000 0.000 1.006 340 E CA 1.336 57.736 56.400 -0.000 0.000 0.872 340 E CB 0.126 29.826 29.700 -0.000 0.000 0.806 340 E HN 0.290 nan 8.360 nan 0.000 0.510 341 D N 0.000 120.400 120.400 -0.000 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 341 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683