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 2a3x_1_D DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.327 175.328 -0.001 0.000 0.993 1 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 1 H CB 0.000 29.765 29.762 0.005 0.000 1.292 2 T N 1.193 115.841 114.554 0.157 0.000 2.887 2 T HA 0.146 4.496 4.350 0.000 0.000 0.288 2 T C -0.592 174.061 174.700 -0.079 0.000 1.021 2 T CA -0.730 61.407 62.100 0.062 0.000 1.000 2 T CB 2.172 71.137 68.868 0.162 0.000 1.034 2 T HN 0.571 nan 8.240 nan 0.000 0.467 3 D N 1.934 122.275 120.400 -0.099 0.000 2.380 3 D HA 0.237 4.877 4.640 0.000 0.000 0.230 3 D C -0.200 175.950 176.300 -0.249 0.000 1.154 3 D CA -0.611 53.297 54.000 -0.153 0.000 0.859 3 D CB 0.666 41.419 40.800 -0.078 0.000 1.045 3 D HN 0.162 nan 8.370 nan 0.000 0.495 4 L N 2.832 123.766 121.223 -0.482 0.000 2.848 4 L HA 0.203 4.543 4.340 0.000 0.000 0.240 4 L C 0.292 177.001 176.870 -0.267 0.000 1.232 4 L CA -0.012 54.423 54.840 -0.674 0.000 1.031 4 L CB -0.450 40.640 42.059 -1.616 0.000 1.338 4 L HN 0.205 nan 8.230 nan 0.000 0.509 5 S N 0.365 116.028 115.700 -0.062 0.000 2.516 5 S HA 0.400 4.870 4.470 0.000 0.000 0.282 5 S C 1.341 175.983 174.600 0.071 0.000 1.286 5 S CA 0.412 58.680 58.200 0.113 0.000 1.066 5 S CB 0.370 63.618 63.200 0.079 0.000 0.884 5 S HN 0.657 nan 8.310 nan 0.000 0.491 6 G N 2.663 111.524 108.800 0.101 0.000 2.143 6 G HA2 -0.238 3.722 3.960 0.000 0.000 0.249 6 G HA3 -0.238 3.722 3.960 0.000 0.000 0.249 6 G C -0.117 174.787 174.900 0.007 0.000 0.981 6 G CA 0.268 45.379 45.100 0.018 0.000 0.665 6 G HN 0.589 nan 8.290 nan 0.000 0.528 7 K N -0.861 119.588 120.400 0.081 0.000 2.400 7 K HA 0.808 5.128 4.320 0.000 0.000 0.246 7 K C -0.106 176.586 176.600 0.153 0.000 0.995 7 K CA -0.455 55.856 56.287 0.041 0.000 0.840 7 K CB 3.008 35.466 32.500 -0.070 0.000 1.293 7 K HN 0.629 nan 8.250 nan 0.000 0.445 8 V N -1.456 118.510 119.914 0.087 0.000 3.007 8 V HA 0.561 4.682 4.120 0.000 0.000 0.311 8 V C -0.994 175.149 176.094 0.082 0.000 1.120 8 V CA -1.169 61.234 62.300 0.171 0.000 0.980 8 V CB 1.159 33.150 31.823 0.280 0.000 1.033 8 V HN 0.478 nan 8.190 nan 0.000 0.429 9 F N 1.629 121.739 119.950 0.267 0.000 2.456 9 F HA 0.588 5.115 4.527 0.000 0.000 0.358 9 F C 0.483 176.286 175.800 0.006 0.000 1.095 9 F CA -0.543 57.471 58.000 0.025 0.000 1.216 9 F CB 1.386 40.405 39.000 0.032 0.000 1.125 9 F HN 0.309 nan 8.300 nan 0.000 0.549 10 V N 5.422 125.331 119.914 -0.008 0.000 2.334 10 V HA 0.263 4.383 4.120 0.000 0.000 0.281 10 V C -0.601 175.296 176.094 -0.328 0.000 1.016 10 V CA -0.768 61.504 62.300 -0.048 0.000 0.832 10 V CB 0.673 32.474 31.823 -0.036 0.000 0.999 10 V HN 0.415 nan 8.190 nan 0.000 0.439 11 F N 6.985 126.923 119.950 -0.019 0.000 2.351 11 F HA 0.408 4.935 4.527 0.000 0.000 0.362 11 F C -1.662 174.014 175.800 -0.206 0.000 1.131 11 F CA -2.278 55.656 58.000 -0.110 0.000 1.187 11 F CB 1.131 40.120 39.000 -0.018 0.000 1.434 11 F HN 0.390 nan 8.300 nan 0.000 0.553 12 P HA 0.050 nan 4.420 nan 0.000 0.251 12 P C -0.626 176.657 177.300 -0.028 0.000 1.223 12 P CA 0.383 63.397 63.100 -0.144 0.000 0.796 12 P CB 0.390 31.901 31.700 -0.314 0.000 1.068 13 R N -1.780 118.734 120.500 0.024 0.000 2.710 13 R HA 0.461 4.801 4.340 0.000 0.000 0.270 13 R C -0.869 175.445 176.300 0.023 0.000 1.021 13 R CA -0.950 55.178 56.100 0.046 0.000 0.889 13 R CB 0.626 31.005 30.300 0.132 0.000 1.243 13 R HN -0.265 nan 8.270 nan 0.000 0.464 14 E N 1.551 121.751 120.200 -0.001 0.000 2.366 14 E HA 0.278 4.628 4.350 0.000 0.000 0.266 14 E C -0.948 175.672 176.600 0.034 0.000 1.015 14 E CA 0.175 56.574 56.400 -0.001 0.000 0.906 14 E CB 0.548 30.242 29.700 -0.010 0.000 0.979 14 E HN 0.690 nan 8.360 nan 0.000 0.443 15 S N 1.794 117.520 115.700 0.042 0.000 2.611 15 S HA 0.186 4.656 4.470 0.000 0.000 0.268 15 S C -0.453 174.187 174.600 0.067 0.000 1.156 15 S CA -0.904 57.334 58.200 0.063 0.000 0.817 15 S CB 1.555 64.809 63.200 0.089 0.000 1.122 15 S HN 0.314 nan 8.310 nan 0.000 0.466 16 V N 0.905 120.873 119.914 0.090 0.000 3.444 16 V HA 0.342 4.462 4.120 0.000 0.000 0.308 16 V C 0.613 176.816 176.094 0.183 0.000 1.371 16 V CA 1.170 63.548 62.300 0.130 0.000 1.141 16 V CB -0.401 31.501 31.823 0.131 0.000 1.037 16 V HN 1.076 nan 8.190 nan 0.000 0.433 17 T N -1.048 113.591 114.554 0.143 0.000 3.048 17 T HA 0.210 4.560 4.350 0.000 0.000 0.254 17 T C 0.030 174.845 174.700 0.192 0.000 0.942 17 T CA -0.155 62.062 62.100 0.194 0.000 0.931 17 T CB 0.323 69.275 68.868 0.139 0.000 1.220 17 T HN 0.346 nan 8.240 nan 0.000 0.503 18 D N 3.556 124.035 120.400 0.132 0.000 2.325 18 D HA 0.300 4.940 4.640 0.000 0.000 0.251 18 D C -0.051 176.345 176.300 0.160 0.000 1.196 18 D CA 0.086 54.158 54.000 0.120 0.000 0.866 18 D CB 0.314 41.222 40.800 0.179 0.000 1.101 18 D HN 0.586 nan 8.370 nan 0.000 0.476 19 H N -1.316 117.759 119.070 0.008 0.000 3.016 19 H HA 0.553 5.109 4.556 0.000 0.000 0.362 19 H C -1.550 173.777 175.328 -0.001 0.000 1.233 19 H CA -1.048 54.997 56.048 -0.006 0.000 1.124 19 H CB 0.496 30.076 29.762 -0.303 0.000 1.850 19 H HN -0.001 nan 8.280 nan 0.000 0.549 20 V N 2.398 122.357 119.914 0.075 0.000 2.384 20 V HA 0.181 4.301 4.120 0.000 0.000 0.287 20 V C -0.146 175.963 176.094 0.025 0.000 1.020 20 V CA -0.903 61.328 62.300 -0.115 0.000 0.850 20 V CB 1.253 32.788 31.823 -0.480 0.000 0.987 20 V HN 0.655 nan 8.190 nan 0.000 0.436 21 N N 4.411 123.146 118.700 0.058 0.000 2.414 21 N HA 0.385 5.125 4.740 0.000 0.000 0.256 21 N C -0.897 174.646 175.510 0.056 0.000 1.029 21 N CA -0.522 52.567 53.050 0.066 0.000 0.948 21 N CB 1.861 40.393 38.487 0.074 0.000 1.102 21 N HN 0.348 nan 8.380 nan 0.000 0.496 22 L N 3.771 125.018 121.223 0.039 0.000 2.260 22 L HA 0.418 4.758 4.340 0.000 0.000 0.289 22 L C 0.168 177.066 176.870 0.046 0.000 1.057 22 L CA -0.462 54.430 54.840 0.087 0.000 0.811 22 L CB 0.438 42.562 42.059 0.108 0.000 1.184 22 L HN 0.370 nan 8.230 nan 0.000 0.429 23 I N 2.647 123.254 120.570 0.062 0.000 2.365 23 I HA 0.414 4.584 4.170 0.000 0.000 0.291 23 I C 0.592 176.743 176.117 0.057 0.000 1.004 23 I CA 0.186 61.506 61.300 0.032 0.000 1.311 23 I CB 1.592 39.600 38.000 0.012 0.000 1.401 23 I HN 0.569 nan 8.210 nan 0.000 0.491 24 T N 5.936 120.518 114.554 0.046 0.000 2.900 24 T HA 0.568 4.918 4.350 0.000 0.000 0.295 24 T C -2.255 172.481 174.700 0.061 0.000 1.044 24 T CA -1.446 60.696 62.100 0.070 0.000 0.995 24 T CB 1.681 70.605 68.868 0.092 0.000 1.072 24 T HN 0.469 nan 8.240 nan 0.000 0.473 25 P HA 0.274 nan 4.420 nan 0.000 0.254 25 P C -0.106 177.239 177.300 0.075 0.000 1.494 25 P CA -0.359 62.780 63.100 0.065 0.000 0.961 25 P CB -0.256 31.485 31.700 0.068 0.000 1.493 26 L N 0.926 122.202 121.223 0.088 0.000 2.407 26 L HA 0.125 4.465 4.340 0.000 0.000 0.282 26 L C 0.958 177.887 176.870 0.097 0.000 1.110 26 L CA 0.633 55.538 54.840 0.108 0.000 0.863 26 L CB -0.129 42.017 42.059 0.145 0.000 1.207 26 L HN -0.085 nan 8.230 nan 0.000 0.454 27 E N 3.061 123.315 120.200 0.090 0.000 2.481 27 E HA 0.117 4.467 4.350 0.000 0.000 0.198 27 E C -0.233 176.420 176.600 0.089 0.000 1.027 27 E CA 0.067 56.514 56.400 0.078 0.000 0.900 27 E CB 0.482 30.219 29.700 0.062 0.000 0.993 27 E HN 0.530 nan 8.360 nan 0.000 0.482 28 K N 1.709 122.176 120.400 0.111 0.000 2.182 28 K HA 0.323 4.644 4.320 0.000 0.000 0.262 28 K C -2.669 174.027 176.600 0.160 0.000 0.957 28 K CA -2.299 54.063 56.287 0.125 0.000 0.842 28 K CB 1.553 34.128 32.500 0.125 0.000 1.099 28 K HN -0.198 nan 8.250 nan 0.000 0.438 29 P HA -0.048 nan 4.420 nan 0.000 0.267 29 P C -0.964 176.472 177.300 0.228 0.000 1.200 29 P CA -0.334 62.899 63.100 0.222 0.000 0.772 29 P CB 0.412 32.286 31.700 0.289 0.000 0.855 30 L N 2.936 124.279 121.223 0.200 0.000 2.289 30 L HA 0.254 4.594 4.340 0.000 0.000 0.285 30 L C 1.275 178.222 176.870 0.127 0.000 1.049 30 L CA 0.461 55.414 54.840 0.190 0.000 0.804 30 L CB 0.828 43.015 42.059 0.213 0.000 1.195 30 L HN 0.441 nan 8.230 nan 0.000 0.428 31 Q N 1.395 121.201 119.800 0.009 0.000 2.581 31 Q HA 0.257 4.597 4.340 0.000 0.000 0.222 31 Q C -0.293 175.608 176.000 -0.164 0.000 0.904 31 Q CA 0.181 55.832 55.803 -0.254 0.000 0.923 31 Q CB 0.741 29.259 28.738 -0.367 0.000 1.117 31 Q HN 0.614 nan 8.270 nan 0.000 0.618 32 N N 0.090 118.766 118.700 -0.040 0.000 2.370 32 N HA 0.457 5.198 4.740 0.000 0.000 0.303 32 N C -1.087 174.550 175.510 0.211 0.000 1.103 32 N CA -0.251 52.773 53.050 -0.044 0.000 0.848 32 N CB 1.731 40.168 38.487 -0.083 0.000 1.235 32 N HN 0.100 nan 8.380 nan 0.000 0.496 33 F N -2.190 117.820 119.950 0.100 0.000 2.703 33 F HA 0.577 5.105 4.527 0.000 0.000 0.308 33 F C -1.396 174.491 175.800 0.145 0.000 1.126 33 F CA -0.709 57.382 58.000 0.151 0.000 0.959 33 F CB 1.103 40.203 39.000 0.165 0.000 1.297 33 F HN 0.151 nan 8.300 nan 0.000 0.441 34 T N 3.756 118.583 114.554 0.456 0.000 2.861 34 T HA 0.697 5.047 4.350 0.000 0.000 0.287 34 T C -1.803 173.269 174.700 0.621 0.000 1.003 34 T CA -0.491 61.833 62.100 0.373 0.000 0.977 34 T CB 1.656 70.634 68.868 0.184 0.000 0.996 34 T HN 0.827 nan 8.240 nan 0.000 0.448 35 L N 2.938 124.437 121.223 0.460 0.000 2.381 35 L HA 0.772 5.112 4.340 0.000 0.000 0.274 35 L C -1.344 175.697 176.870 0.284 0.000 0.988 35 L CA -0.304 54.739 54.840 0.338 0.000 0.824 35 L CB 1.066 43.184 42.059 0.099 0.000 1.263 35 L HN 0.786 nan 8.230 nan 0.000 0.410 36 c N 4.944 123.752 118.600 0.347 0.000 2.507 36 c HA 0.930 5.501 4.570 0.000 0.000 0.319 36 c C -0.624 173.586 174.090 0.201 0.000 1.208 36 c CA -0.642 55.791 56.329 0.174 0.000 1.619 36 c CB 0.809 43.561 42.510 0.403 0.000 2.230 36 c HN 0.813 nan 8.230 nan 0.000 0.492 37 F N -0.369 119.501 119.950 -0.133 0.000 2.858 37 F HA 0.683 5.210 4.527 0.000 0.000 0.319 37 F C -1.026 174.701 175.800 -0.122 0.000 1.166 37 F CA -1.235 56.694 58.000 -0.117 0.000 0.899 37 F CB 1.001 39.960 39.000 -0.069 0.000 1.332 37 F HN 0.357 nan 8.300 nan 0.000 0.461 38 R N 1.224 121.882 120.500 0.263 0.000 2.439 38 R HA 0.848 5.188 4.340 0.000 0.000 0.310 38 R C -1.339 175.271 176.300 0.517 0.000 0.955 38 R CA -0.886 55.443 56.100 0.382 0.000 0.853 38 R CB 1.786 32.372 30.300 0.477 0.000 1.171 38 R HN 1.019 nan 8.270 nan 0.000 0.449 39 A N 3.088 126.147 122.820 0.399 0.000 2.350 39 A HA 0.548 4.868 4.320 0.000 0.000 0.324 39 A C -1.885 175.759 177.584 0.101 0.000 1.118 39 A CA -0.449 51.795 52.037 0.345 0.000 0.783 39 A CB 1.273 20.518 19.000 0.409 0.000 1.236 39 A HN 0.636 nan 8.150 nan 0.000 0.457 40 Y N 1.260 121.462 120.300 -0.164 0.000 2.354 40 Y HA 0.664 5.215 4.550 0.000 0.000 0.330 40 Y C -0.421 175.392 175.900 -0.145 0.000 1.011 40 Y CA -1.065 56.783 58.100 -0.420 0.000 1.099 40 Y CB 1.778 39.503 38.460 -1.225 0.000 1.179 40 Y HN 0.910 nan 8.280 nan 0.000 0.442 41 S N 3.754 119.406 115.700 -0.080 0.000 2.542 41 S HA 0.364 4.834 4.470 0.000 0.000 0.276 41 S C -1.209 173.287 174.600 -0.174 0.000 1.148 41 S CA -0.595 57.430 58.200 -0.291 0.000 0.886 41 S CB 0.882 63.894 63.200 -0.314 0.000 1.109 41 S HN 0.696 nan 8.310 nan 0.000 0.458 42 D N 3.006 123.246 120.400 -0.266 0.000 2.463 42 D HA 0.196 4.837 4.640 0.000 0.000 0.224 42 D C 0.021 176.389 176.300 0.112 0.000 1.174 42 D CA -0.314 53.582 54.000 -0.173 0.000 0.829 42 D CB -0.156 40.447 40.800 -0.328 0.000 0.993 42 D HN 0.266 nan 8.370 nan 0.000 0.497 43 L N 1.491 122.756 121.223 0.068 0.000 2.410 43 L HA 0.091 4.431 4.340 0.000 0.000 0.273 43 L C 1.761 178.781 176.870 0.251 0.000 1.144 43 L CA 0.150 55.032 54.840 0.070 0.000 0.863 43 L CB 1.215 43.153 42.059 -0.201 0.000 1.140 43 L HN -0.000 nan 8.230 nan 0.000 0.463 44 S N 3.976 119.775 115.700 0.165 0.000 2.395 44 S HA 0.012 4.482 4.470 0.000 0.000 0.225 44 S C 1.125 175.704 174.600 -0.035 0.000 1.027 44 S CA 0.293 58.491 58.200 -0.004 0.000 0.965 44 S CB 0.113 63.332 63.200 0.031 0.000 0.812 44 S HN 0.717 nan 8.310 nan 0.000 0.482 45 R N 0.877 121.404 120.500 0.045 0.000 2.571 45 R HA 0.711 5.051 4.340 0.000 0.000 0.259 45 R C 0.110 176.447 176.300 0.061 0.000 1.226 45 R CA -0.068 56.054 56.100 0.038 0.000 1.157 45 R CB -0.104 30.227 30.300 0.052 0.000 1.220 45 R HN 0.125 nan 8.270 nan 0.000 0.605 46 A N 0.488 123.307 122.820 -0.001 0.000 2.401 46 A HA 0.451 4.772 4.320 0.000 0.000 0.259 46 A C -1.017 176.512 177.584 -0.092 0.000 1.103 46 A CA -0.462 51.477 52.037 -0.163 0.000 0.789 46 A CB -0.255 18.697 19.000 -0.080 0.000 1.035 46 A HN 0.686 nan 8.150 nan 0.000 0.491 47 Y N 0.064 120.132 120.300 -0.386 0.000 2.588 47 Y HA 0.707 5.257 4.550 0.000 0.000 0.343 47 Y C -0.021 175.640 175.900 -0.397 0.000 1.065 47 Y CA -0.986 56.965 58.100 -0.248 0.000 1.038 47 Y CB 0.925 39.378 38.460 -0.012 0.000 1.297 47 Y HN 0.587 nan 8.280 nan 0.000 0.467 48 S N 1.963 117.700 115.700 0.062 0.000 2.537 48 S HA 0.332 4.802 4.470 0.000 0.000 0.275 48 S C 0.057 174.728 174.600 0.118 0.000 1.272 48 S CA -0.578 57.708 58.200 0.143 0.000 1.050 48 S CB 0.625 63.969 63.200 0.240 0.000 0.961 48 S HN 0.749 nan 8.310 nan 0.000 0.496 49 L N 3.406 124.683 121.223 0.090 0.000 2.357 49 L HA 0.531 4.871 4.340 0.000 0.000 0.211 49 L C -0.084 176.704 176.870 -0.137 0.000 1.075 49 L CA 0.912 55.708 54.840 -0.072 0.000 0.830 49 L CB -0.492 41.640 42.059 0.122 0.000 0.996 49 L HN 0.830 nan 8.230 nan 0.000 0.467 50 F N -0.494 119.380 119.950 -0.127 0.000 2.749 50 F HA 0.352 4.879 4.527 0.000 0.000 0.339 50 F C -0.749 175.073 175.800 0.036 0.000 1.211 50 F CA -0.649 57.284 58.000 -0.113 0.000 1.099 50 F CB 1.266 40.175 39.000 -0.151 0.000 1.359 50 F HN -0.292 nan 8.300 nan 0.000 0.549 51 S N 6.100 121.609 115.700 -0.319 0.000 2.596 51 S HA 0.529 4.999 4.470 0.000 0.000 0.318 51 S C -2.032 172.443 174.600 -0.207 0.000 1.097 51 S CA -0.319 57.803 58.200 -0.129 0.000 1.080 51 S CB 0.546 63.711 63.200 -0.059 0.000 0.991 51 S HN 0.608 nan 8.310 nan 0.000 0.471 52 Y N 5.297 125.497 120.300 -0.167 0.000 2.326 52 Y HA 0.664 5.214 4.550 0.000 0.000 0.331 52 Y C -1.081 174.817 175.900 -0.004 0.000 0.962 52 Y CA -0.882 57.150 58.100 -0.113 0.000 1.167 52 Y CB 0.945 39.407 38.460 0.003 0.000 1.148 52 Y HN 0.672 nan 8.280 nan 0.000 0.463 53 N N 2.584 121.293 118.700 0.013 0.000 2.249 53 N HA 0.507 5.247 4.740 0.000 0.000 0.296 53 N C -0.996 174.591 175.510 0.128 0.000 1.051 53 N CA -0.540 52.577 53.050 0.113 0.000 0.815 53 N CB 2.092 40.636 38.487 0.095 0.000 1.487 53 N HN 0.649 nan 8.380 nan 0.000 0.475 54 T N -1.874 112.754 114.554 0.123 0.000 2.949 54 T HA 0.412 4.762 4.350 0.000 0.000 0.287 54 T C -0.004 174.542 174.700 -0.256 0.000 1.034 54 T CA -0.832 61.256 62.100 -0.020 0.000 1.018 54 T CB 0.991 69.865 68.868 0.010 0.000 1.135 54 T HN 0.307 nan 8.240 nan 0.000 0.532 55 Q N 0.036 119.404 119.800 -0.720 0.000 2.274 55 Q HA 0.359 4.699 4.340 0.000 0.000 0.280 55 Q C 1.482 177.328 176.000 -0.256 0.000 1.047 55 Q CA 1.380 56.782 55.803 -0.668 0.000 0.907 55 Q CB -0.010 28.303 28.738 -0.709 0.000 1.171 55 Q HN 1.217 nan 8.270 nan 0.000 0.381 56 G N 3.668 112.377 108.800 -0.151 0.000 2.284 56 G HA2 -0.282 3.678 3.960 0.000 0.000 0.261 56 G HA3 -0.282 3.678 3.960 0.000 0.000 0.261 56 G C -0.095 174.783 174.900 -0.038 0.000 0.997 56 G CA 0.056 45.111 45.100 -0.075 0.000 0.621 56 G HN 0.568 nan 8.290 nan 0.000 0.534 57 R N 1.236 121.720 120.500 -0.027 0.000 2.272 57 R HA 0.433 4.773 4.340 0.000 0.000 0.323 57 R C -0.925 175.391 176.300 0.027 0.000 1.002 57 R CA -0.530 55.580 56.100 0.016 0.000 0.900 57 R CB 1.223 31.563 30.300 0.065 0.000 1.151 57 R HN 0.427 nan 8.270 nan 0.000 0.507 58 D N 1.996 122.397 120.400 0.002 0.000 2.304 58 D HA 0.051 4.691 4.640 0.000 0.000 0.247 58 D C -0.032 176.259 176.300 -0.014 0.000 1.089 58 D CA -0.027 53.968 54.000 -0.007 0.000 0.910 58 D CB 0.650 41.428 40.800 -0.037 0.000 1.199 58 D HN 0.311 nan 8.370 nan 0.000 0.426 59 N N 1.851 120.541 118.700 -0.016 0.000 2.714 59 N HA -0.206 4.534 4.740 0.000 0.000 0.253 59 N C 0.279 175.821 175.510 0.053 0.000 1.024 59 N CA 0.833 53.867 53.050 -0.028 0.000 0.726 59 N CB -0.941 37.449 38.487 -0.161 0.000 0.908 59 N HN 0.624 nan 8.380 nan 0.000 0.542 60 E N 0.218 120.496 120.200 0.130 0.000 2.072 60 E HA 0.020 4.370 4.350 0.000 0.000 0.190 60 E C 0.559 177.212 176.600 0.089 0.000 0.982 60 E CA 0.985 57.486 56.400 0.167 0.000 0.803 60 E CB 0.198 30.077 29.700 0.299 0.000 0.755 60 E HN 0.494 nan 8.360 nan 0.000 0.453 61 L N 0.056 121.343 121.223 0.106 0.000 2.541 61 L HA 0.519 4.859 4.340 0.000 0.000 0.266 61 L C -2.081 174.923 176.870 0.223 0.000 0.966 61 L CA -0.955 53.899 54.840 0.024 0.000 0.871 61 L CB 1.715 43.560 42.059 -0.355 0.000 1.232 61 L HN -0.005 nan 8.230 nan 0.000 0.408 62 L N 5.528 126.919 121.223 0.279 0.000 2.438 62 L HA 0.783 5.123 4.340 0.000 0.000 0.270 62 L C -1.393 175.757 176.870 0.466 0.000 0.972 62 L CA -0.402 54.650 54.840 0.353 0.000 0.831 62 L CB 2.318 44.485 42.059 0.180 0.000 1.273 62 L HN 0.416 nan 8.230 nan 0.000 0.405 63 V N 5.508 125.727 119.914 0.508 0.000 2.385 63 V HA 0.372 4.492 4.120 0.000 0.000 0.269 63 V C -0.946 175.450 176.094 0.503 0.000 1.043 63 V CA -0.281 62.345 62.300 0.544 0.000 0.906 63 V CB 0.759 32.925 31.823 0.570 0.000 0.995 63 V HN 0.711 nan 8.190 nan 0.000 0.467 64 Y N 4.556 125.055 120.300 0.332 0.000 2.421 64 Y HA 0.601 5.151 4.550 0.000 0.000 0.339 64 Y C -0.257 175.675 175.900 0.054 0.000 0.996 64 Y CA -1.234 56.977 58.100 0.185 0.000 1.046 64 Y CB 1.907 40.523 38.460 0.260 0.000 1.226 64 Y HN 0.611 nan 8.280 nan 0.000 0.445 65 K N 4.894 124.968 120.400 -0.542 0.000 2.334 65 K HA 0.294 4.615 4.320 0.000 0.000 0.265 65 K C 0.048 176.202 176.600 -0.743 0.000 1.039 65 K CA -0.126 55.767 56.287 -0.655 0.000 0.920 65 K CB 0.791 32.767 32.500 -0.873 0.000 1.160 65 K HN 0.788 nan 8.250 nan 0.000 0.451 66 E N 4.140 124.120 120.200 -0.365 0.000 2.112 66 E HA -0.068 4.282 4.350 0.000 0.000 0.190 66 E C 0.281 176.751 176.600 -0.217 0.000 0.979 66 E CA 0.770 57.071 56.400 -0.165 0.000 0.814 66 E CB 0.079 29.824 29.700 0.076 0.000 0.762 66 E HN 0.663 nan 8.360 nan 0.000 0.460 67 R N -0.987 119.340 120.500 -0.288 0.000 2.741 67 R HA 0.341 4.681 4.340 0.000 0.000 0.274 67 R C -0.966 175.127 176.300 -0.345 0.000 1.029 67 R CA -0.791 55.146 56.100 -0.272 0.000 0.880 67 R CB 0.772 30.961 30.300 -0.185 0.000 1.264 67 R HN -0.184 nan 8.270 nan 0.000 0.465 68 V N 1.459 121.171 119.914 -0.337 0.000 2.584 68 V HA 0.202 4.322 4.120 0.000 0.000 0.303 68 V C 1.514 177.453 176.094 -0.260 0.000 1.035 68 V CA 2.003 64.102 62.300 -0.335 0.000 1.172 68 V CB 0.459 32.036 31.823 -0.409 0.000 0.896 68 V HN 1.080 nan 8.190 nan 0.000 0.486 69 G N 3.837 112.484 108.800 -0.255 0.000 2.148 69 G HA2 -0.249 3.712 3.960 0.000 0.000 0.254 69 G HA3 -0.249 3.712 3.960 0.000 0.000 0.254 69 G C -0.003 174.760 174.900 -0.228 0.000 0.981 69 G CA 0.406 45.411 45.100 -0.158 0.000 0.670 69 G HN 0.739 nan 8.290 nan 0.000 0.528 70 E N -0.532 119.395 120.200 -0.456 0.000 2.216 70 E HA 0.594 4.944 4.350 0.000 0.000 0.260 70 E C -1.176 175.063 176.600 -0.603 0.000 0.880 70 E CA -0.796 55.385 56.400 -0.365 0.000 0.765 70 E CB 1.019 30.579 29.700 -0.232 0.000 1.174 70 E HN 0.265 nan 8.360 nan 0.000 0.417 71 Y N 0.951 121.081 120.300 -0.283 0.000 2.364 71 Y HA 0.403 4.953 4.550 0.000 0.000 0.340 71 Y C 0.010 175.770 175.900 -0.234 0.000 0.975 71 Y CA -0.621 57.212 58.100 -0.446 0.000 1.089 71 Y CB 2.206 40.046 38.460 -1.032 0.000 1.192 71 Y HN 0.283 nan 8.280 nan 0.000 0.454 72 S N 3.738 119.544 115.700 0.176 0.000 2.473 72 S HA 0.592 5.063 4.470 0.000 0.000 0.307 72 S C -1.436 173.488 174.600 0.540 0.000 1.094 72 S CA -0.638 57.757 58.200 0.324 0.000 1.070 72 S CB 1.221 64.573 63.200 0.253 0.000 1.019 72 S HN 0.540 nan 8.310 nan 0.000 0.480 73 L N 3.830 125.306 121.223 0.422 0.000 2.313 73 L HA 0.621 4.961 4.340 0.000 0.000 0.283 73 L C -1.914 174.998 176.870 0.070 0.000 1.013 73 L CA -0.352 54.662 54.840 0.290 0.000 0.816 73 L CB 0.708 42.812 42.059 0.075 0.000 1.236 73 L HN 0.607 nan 8.230 nan 0.000 0.419 74 Y N 5.900 126.262 120.300 0.105 0.000 2.331 74 Y HA 0.553 5.104 4.550 0.000 0.000 0.338 74 Y C -0.234 175.631 175.900 -0.059 0.000 0.976 74 Y CA -0.652 57.460 58.100 0.019 0.000 1.137 74 Y CB 1.299 39.765 38.460 0.011 0.000 1.172 74 Y HN 0.342 nan 8.280 nan 0.000 0.478 75 I N 2.606 123.148 120.570 -0.047 0.000 2.378 75 I HA 0.301 4.471 4.170 0.000 0.000 0.291 75 I C 0.897 176.906 176.117 -0.180 0.000 0.992 75 I CA -1.050 60.120 61.300 -0.216 0.000 1.154 75 I CB 1.006 38.615 38.000 -0.651 0.000 1.315 75 I HN 0.847 nan 8.210 nan 0.000 0.448 76 G N 6.314 115.040 108.800 -0.124 0.000 2.395 76 G HA2 -0.337 3.623 3.960 0.000 0.000 0.292 76 G HA3 -0.337 3.623 3.960 0.000 0.000 0.292 76 G C 1.054 175.754 174.900 -0.334 0.000 0.953 76 G CA 1.193 46.153 45.100 -0.234 0.000 1.207 76 G HN 0.898 nan 8.290 nan 0.000 0.503 77 R N -2.303 118.110 120.500 -0.144 0.000 3.733 77 R HA -0.218 4.123 4.340 0.000 0.000 0.375 77 R C 1.008 177.307 176.300 -0.002 0.000 0.588 77 R CA 2.029 58.060 56.100 -0.116 0.000 1.567 77 R CB -1.462 28.698 30.300 -0.234 0.000 1.933 77 R HN 0.774 nan 8.270 nan 0.000 0.396 78 H N 1.374 120.435 119.070 -0.015 0.000 2.707 78 H HA 0.288 4.844 4.556 0.000 0.000 0.359 78 H C 0.427 175.677 175.328 -0.131 0.000 1.113 78 H CA 0.424 56.437 56.048 -0.058 0.000 1.422 78 H CB 0.817 30.512 29.762 -0.111 0.000 1.443 78 H HN 0.187 nan 8.280 nan 0.000 0.591 79 K N 1.460 121.780 120.400 -0.134 0.000 2.328 79 K HA 0.619 4.939 4.320 0.000 0.000 0.246 79 K C -1.405 175.055 176.600 -0.234 0.000 0.955 79 K CA -0.937 55.062 56.287 -0.481 0.000 0.817 79 K CB 1.856 33.679 32.500 -1.129 0.000 1.208 79 K HN 0.410 nan 8.250 nan 0.000 0.432 80 V N -1.574 118.230 119.914 -0.183 0.000 2.962 80 V HA 0.676 4.796 4.120 0.000 0.000 0.313 80 V C -1.039 175.069 176.094 0.022 0.000 1.099 80 V CA -0.602 61.670 62.300 -0.047 0.000 0.971 80 V CB 1.803 33.636 31.823 0.017 0.000 1.028 80 V HN 0.870 nan 8.190 nan 0.000 0.430 81 T N 2.248 116.830 114.554 0.047 0.000 2.937 81 T HA 0.596 4.946 4.350 0.000 0.000 0.297 81 T C -0.467 174.278 174.700 0.076 0.000 0.991 81 T CA -0.274 61.867 62.100 0.069 0.000 0.990 81 T CB 1.504 70.379 68.868 0.010 0.000 0.991 81 T HN 0.853 nan 8.240 nan 0.000 0.440 82 S N 2.899 118.660 115.700 0.101 0.000 2.482 82 S HA 0.529 4.999 4.470 0.000 0.000 0.303 82 S C -0.233 174.374 174.600 0.011 0.000 1.091 82 S CA -1.001 57.239 58.200 0.066 0.000 1.057 82 S CB 1.102 64.387 63.200 0.141 0.000 1.031 82 S HN 0.496 nan 8.310 nan 0.000 0.485 83 K N 1.121 121.520 120.400 -0.002 0.000 2.132 83 K HA 0.788 5.108 4.320 0.000 0.000 0.241 83 K C -0.959 175.641 176.600 0.001 0.000 1.000 83 K CA -0.833 55.446 56.287 -0.012 0.000 0.911 83 K CB 1.600 34.084 32.500 -0.026 0.000 1.093 83 K HN 0.336 nan 8.250 nan 0.000 0.460 84 V N 1.690 121.610 119.914 0.011 0.000 3.036 84 V HA 0.236 4.356 4.120 0.000 0.000 0.288 84 V C -1.442 174.664 176.094 0.020 0.000 1.407 84 V CA -0.821 61.489 62.300 0.017 0.000 0.983 84 V CB 1.964 33.815 31.823 0.046 0.000 1.128 84 V HN 0.657 nan 8.190 nan 0.000 0.439 85 I N 5.845 126.422 120.570 0.011 0.000 2.517 85 I HA 0.378 4.548 4.170 0.000 0.000 0.285 85 I C 0.272 176.415 176.117 0.043 0.000 1.106 85 I CA 0.712 62.024 61.300 0.020 0.000 1.402 85 I CB 0.476 38.483 38.000 0.011 0.000 1.399 85 I HN 0.775 nan 8.210 nan 0.000 0.535 86 E N 5.680 125.916 120.200 0.060 0.000 2.366 86 E HA 0.469 4.819 4.350 0.000 0.000 0.278 86 E C -1.414 175.254 176.600 0.114 0.000 0.923 86 E CA -1.234 55.221 56.400 0.093 0.000 0.761 86 E CB 1.376 31.157 29.700 0.134 0.000 1.231 86 E HN 0.260 nan 8.360 nan 0.000 0.443 87 K N 1.448 121.920 120.400 0.120 0.000 2.326 87 K HA 0.308 4.628 4.320 0.000 0.000 0.275 87 K C -1.191 175.542 176.600 0.221 0.000 1.018 87 K CA -0.181 56.187 56.287 0.135 0.000 0.962 87 K CB 0.505 33.059 32.500 0.091 0.000 0.953 87 K HN 0.401 nan 8.250 nan 0.000 0.475 88 F N 4.456 124.434 119.950 0.048 0.000 2.518 88 F HA 0.453 4.980 4.527 0.000 0.000 0.323 88 F C -2.180 173.651 175.800 0.052 0.000 1.129 88 F CA -2.383 55.649 58.000 0.054 0.000 0.920 88 F CB 0.895 39.917 39.000 0.037 0.000 1.160 88 F HN 0.450 nan 8.300 nan 0.000 0.440 89 P HA 0.799 nan 4.420 nan 0.000 0.282 89 P C -1.896 175.395 177.300 -0.014 0.000 1.259 89 P CA -0.618 62.180 63.100 -0.505 0.000 0.826 89 P CB 1.830 33.111 31.700 -0.698 0.000 1.064 90 A N 1.509 124.417 122.820 0.146 0.000 2.594 90 A HA 0.676 4.996 4.320 0.000 0.000 0.295 90 A C -3.038 174.558 177.584 0.021 0.000 1.071 90 A CA -1.340 50.743 52.037 0.077 0.000 0.685 90 A CB 0.881 19.928 19.000 0.079 0.000 1.285 90 A HN 0.369 nan 8.150 nan 0.000 0.405 91 P HA 0.446 nan 4.420 nan 0.000 0.271 91 P C -0.844 176.462 177.300 0.010 0.000 1.218 91 P CA -0.203 62.678 63.100 -0.366 0.000 0.780 91 P CB 1.163 32.589 31.700 -0.456 0.000 0.901 92 V N 2.504 122.483 119.914 0.107 0.000 2.888 92 V HA 0.298 4.418 4.120 0.000 0.000 0.309 92 V C -1.221 175.007 176.094 0.223 0.000 1.114 92 V CA -0.675 61.729 62.300 0.173 0.000 0.940 92 V CB 1.876 33.799 31.823 0.167 0.000 1.021 92 V HN 0.600 nan 8.190 nan 0.000 0.426 93 H N 6.316 125.458 119.070 0.119 0.000 2.517 93 H HA 0.576 5.132 4.556 0.000 0.000 0.317 93 H C -1.125 174.134 175.328 -0.115 0.000 1.080 93 H CA -0.293 55.803 56.048 0.080 0.000 1.301 93 H CB 1.399 31.321 29.762 0.268 0.000 1.425 93 H HN 0.562 nan 8.280 nan 0.000 0.471 94 I N 5.108 125.286 120.570 -0.654 0.000 2.436 94 I HA 0.190 4.360 4.170 0.000 0.000 0.289 94 I C -0.576 175.174 176.117 -0.613 0.000 1.010 94 I CA -0.560 60.358 61.300 -0.636 0.000 1.098 94 I CB 1.613 39.105 38.000 -0.847 0.000 1.266 94 I HN 0.452 nan 8.210 nan 0.000 0.434 95 c N 5.822 124.318 118.600 -0.172 0.000 2.364 95 c HA 0.610 5.180 4.570 0.000 0.000 0.324 95 c C -0.098 174.062 174.090 0.116 0.000 1.234 95 c CA -0.698 55.614 56.329 -0.028 0.000 1.417 95 c CB 1.533 44.051 42.510 0.014 0.000 2.101 95 c HN 0.572 nan 8.230 nan 0.000 0.466 96 V N 4.946 124.892 119.914 0.053 0.000 2.495 96 V HA 0.865 4.985 4.120 0.000 0.000 0.298 96 V C -0.148 175.903 176.094 -0.071 0.000 1.031 96 V CA 0.178 62.407 62.300 -0.119 0.000 0.871 96 V CB 2.115 33.746 31.823 -0.321 0.000 0.988 96 V HN 1.023 nan 8.190 nan 0.000 0.432 97 S N 5.738 121.330 115.700 -0.179 0.000 2.542 97 S HA 0.788 5.258 4.470 0.000 0.000 0.293 97 S C -1.362 173.013 174.600 -0.374 0.000 1.089 97 S CA -0.688 57.326 58.200 -0.309 0.000 0.961 97 S CB 1.807 64.897 63.200 -0.183 0.000 1.062 97 S HN 1.031 nan 8.310 nan 0.000 0.483 98 W N 1.425 122.179 121.300 -0.912 0.000 2.950 98 W HA 0.689 5.349 4.660 0.000 0.000 0.340 98 W C -1.430 174.824 176.519 -0.442 0.000 1.139 98 W CA -0.577 56.389 57.345 -0.631 0.000 1.188 98 W CB 1.571 30.659 29.460 -0.621 0.000 1.426 98 W HN 0.890 nan 8.180 nan 0.000 0.531 99 E N 3.243 122.637 120.200 -1.344 0.000 2.343 99 E HA 0.164 4.514 4.350 0.000 0.000 0.260 99 E C 0.062 175.832 176.600 -1.383 0.000 0.908 99 E CA -0.078 55.668 56.400 -1.090 0.000 0.814 99 E CB 2.112 31.475 29.700 -0.562 0.000 1.302 99 E HN 0.438 nan 8.360 nan 0.000 0.408 100 S N 2.461 117.296 115.700 -1.442 0.000 2.387 100 S HA -0.209 4.261 4.470 0.000 0.000 0.230 100 S C 1.829 176.175 174.600 -0.423 0.000 1.035 100 S CA 2.298 59.940 58.200 -0.930 0.000 1.014 100 S CB -0.050 62.766 63.200 -0.640 0.000 0.836 100 S HN 0.576 nan 8.310 nan 0.000 0.466 101 S N 0.717 116.196 115.700 -0.368 0.000 2.348 101 S HA -0.102 4.368 4.470 0.000 0.000 0.221 101 S C 2.000 176.502 174.600 -0.164 0.000 1.033 101 S CA 2.105 60.186 58.200 -0.199 0.000 1.010 101 S CB -0.661 62.437 63.200 -0.170 0.000 0.891 101 S HN 0.780 nan 8.310 nan 0.000 0.442 102 S N -0.893 114.675 115.700 -0.219 0.000 2.503 102 S HA 0.439 4.909 4.470 0.000 0.000 0.215 102 S C 1.709 176.228 174.600 -0.135 0.000 1.003 102 S CA 0.741 58.848 58.200 -0.154 0.000 0.910 102 S CB -0.213 62.895 63.200 -0.153 0.000 0.790 102 S HN 1.485 nan 8.310 nan 0.000 0.514 103 G N 1.429 110.100 108.800 -0.214 0.000 2.184 103 G HA2 -0.205 3.755 3.960 0.000 0.000 0.264 103 G HA3 -0.205 3.755 3.960 0.000 0.000 0.264 103 G C 0.026 174.916 174.900 -0.018 0.000 0.975 103 G CA 0.183 45.250 45.100 -0.055 0.000 0.642 103 G HN 0.505 nan 8.290 nan 0.000 0.536 104 I N 1.752 122.221 120.570 -0.169 0.000 2.396 104 I HA 0.515 4.685 4.170 0.000 0.000 0.289 104 I C 0.978 177.074 176.117 -0.036 0.000 1.056 104 I CA -0.092 61.159 61.300 -0.081 0.000 1.365 104 I CB 0.679 38.615 38.000 -0.106 0.000 1.407 104 I HN 0.348 nan 8.210 nan 0.000 0.509 105 A N 6.331 129.188 122.820 0.061 0.000 2.306 105 A HA 0.545 4.865 4.320 0.000 0.000 0.314 105 A C 0.006 177.549 177.584 -0.069 0.000 1.164 105 A CA -0.481 51.563 52.037 0.013 0.000 0.822 105 A CB 0.799 19.804 19.000 0.009 0.000 1.130 105 A HN 0.766 nan 8.150 nan 0.000 0.496 106 E N 1.648 121.770 120.200 -0.130 0.000 2.460 106 E HA 0.419 4.769 4.350 0.000 0.000 0.249 106 E C -1.848 174.746 176.600 -0.010 0.000 0.962 106 E CA -0.205 56.175 56.400 -0.034 0.000 0.787 106 E CB 0.624 30.378 29.700 0.089 0.000 1.341 106 E HN 0.520 nan 8.360 nan 0.000 0.407 107 F N 2.453 122.394 119.950 -0.015 0.000 2.404 107 F HA 0.420 4.947 4.527 0.000 0.000 0.345 107 F C -0.542 175.176 175.800 -0.137 0.000 1.110 107 F CA -0.200 57.787 58.000 -0.021 0.000 1.130 107 F CB 0.706 39.661 39.000 -0.075 0.000 1.129 107 F HN 0.371 nan 8.300 nan 0.000 0.500 108 W N 5.873 127.222 121.300 0.080 0.000 2.475 108 W HA 0.519 5.179 4.660 0.000 0.000 0.320 108 W C -1.253 175.189 176.519 -0.129 0.000 1.022 108 W CA -0.628 56.692 57.345 -0.042 0.000 1.240 108 W CB 1.053 30.480 29.460 -0.055 0.000 1.328 108 W HN 0.027 nan 8.180 nan 0.000 0.439 109 I N 5.406 125.956 120.570 -0.034 0.000 2.330 109 I HA 0.151 4.321 4.170 0.000 0.000 0.286 109 I C 0.066 176.101 176.117 -0.137 0.000 1.025 109 I CA -1.130 60.077 61.300 -0.155 0.000 1.197 109 I CB 0.434 38.277 38.000 -0.262 0.000 1.358 109 I HN 0.542 nan 8.210 nan 0.000 0.467 110 N N 4.936 123.534 118.700 -0.171 0.000 2.738 110 N HA -0.181 4.559 4.740 0.000 0.000 0.249 110 N C 1.052 175.974 175.510 -0.979 0.000 1.047 110 N CA 1.026 53.736 53.050 -0.566 0.000 0.707 110 N CB -1.246 37.103 38.487 -0.229 0.000 0.937 110 N HN 1.063 nan 8.380 nan 0.000 0.545 111 G N -1.412 107.007 108.800 -0.636 0.000 2.203 111 G HA2 -0.336 3.624 3.960 0.000 0.000 0.263 111 G HA3 -0.336 3.624 3.960 0.000 0.000 0.263 111 G C 0.060 175.023 174.900 0.106 0.000 1.012 111 G CA 1.006 45.969 45.100 -0.228 0.000 0.749 111 G HN 0.572 nan 8.290 nan 0.000 0.512 112 T N 2.564 117.142 114.554 0.041 0.000 2.792 112 T HA 0.567 4.918 4.350 0.000 0.000 0.280 112 T C -2.349 172.171 174.700 -0.300 0.000 0.990 112 T CA -0.972 61.085 62.100 -0.071 0.000 0.960 112 T CB 2.865 71.668 68.868 -0.108 0.000 0.939 112 T HN 0.119 nan 8.240 nan 0.000 0.439 113 P HA 0.194 nan 4.420 nan 0.000 0.271 113 P C -0.300 176.667 177.300 -0.556 0.000 1.226 113 P CA -0.307 62.100 63.100 -1.155 0.000 0.765 113 P CB 0.755 31.762 31.700 -1.155 0.000 0.835 114 L N 3.064 124.018 121.223 -0.448 0.000 2.469 114 L HA 0.291 4.632 4.340 0.000 0.000 0.253 114 L C 0.777 177.534 176.870 -0.188 0.000 1.143 114 L CA -1.215 53.498 54.840 -0.212 0.000 0.804 114 L CB 0.630 42.647 42.059 -0.070 0.000 1.214 114 L HN 0.115 nan 8.230 nan 0.000 0.476 115 V N 1.478 121.332 119.914 -0.099 0.000 2.585 115 V HA -0.007 4.113 4.120 0.000 0.000 0.296 115 V C 0.545 176.612 176.094 -0.046 0.000 1.035 115 V CA -0.247 62.007 62.300 -0.076 0.000 1.084 115 V CB 0.306 32.101 31.823 -0.046 0.000 0.953 115 V HN 0.604 nan 8.190 nan 0.000 0.483 116 K N 5.097 125.460 120.400 -0.062 0.000 2.382 116 K HA 0.277 4.598 4.320 0.000 0.000 0.275 116 K C -0.132 176.461 176.600 -0.011 0.000 1.009 116 K CA -0.178 56.085 56.287 -0.039 0.000 0.970 116 K CB 0.501 32.971 32.500 -0.050 0.000 0.934 116 K HN 0.525 nan 8.250 nan 0.000 0.479 117 K N 0.492 120.897 120.400 0.008 0.000 2.349 117 K HA 0.588 4.908 4.320 0.000 0.000 0.243 117 K C -0.276 176.341 176.600 0.028 0.000 1.058 117 K CA -1.017 55.281 56.287 0.018 0.000 0.871 117 K CB 2.171 34.694 32.500 0.038 0.000 1.337 117 K HN 0.777 nan 8.250 nan 0.000 0.469 118 G N 0.895 109.715 108.800 0.033 0.000 2.731 118 G HA2 0.662 4.622 3.960 0.000 0.000 0.298 118 G HA3 0.662 4.622 3.960 0.000 0.000 0.298 118 G C -1.298 173.644 174.900 0.069 0.000 1.424 118 G CA -0.694 44.443 45.100 0.061 0.000 1.029 118 G HN 0.521 nan 8.290 nan 0.000 0.518 119 L N -0.792 120.527 121.223 0.161 0.000 2.582 119 L HA 0.764 5.105 4.340 0.000 0.000 0.257 119 L C 0.139 177.183 176.870 0.291 0.000 0.974 119 L CA -1.348 53.567 54.840 0.125 0.000 0.851 119 L CB 1.936 44.025 42.059 0.050 0.000 1.424 119 L HN 0.622 nan 8.230 nan 0.000 0.412 120 R N 1.057 121.668 120.500 0.184 0.000 3.264 120 R HA -0.180 4.160 4.340 0.000 0.000 0.251 120 R C -0.202 176.387 176.300 0.482 0.000 0.971 120 R CA 0.856 57.135 56.100 0.298 0.000 0.658 120 R CB -1.194 29.227 30.300 0.202 0.000 1.095 120 R HN 0.904 nan 8.270 nan 0.000 0.443 121 Q N 0.123 120.092 119.800 0.281 0.000 2.311 121 Q HA 0.234 4.574 4.340 0.000 0.000 0.272 121 Q C 1.308 177.441 176.000 0.221 0.000 1.012 121 Q CA 1.346 57.264 55.803 0.191 0.000 0.891 121 Q CB 0.600 29.390 28.738 0.085 0.000 1.201 121 Q HN 0.528 nan 8.270 nan 0.000 0.391 122 G N 3.056 111.966 108.800 0.184 0.000 2.199 122 G HA2 -0.346 3.615 3.960 0.000 0.000 0.254 122 G HA3 -0.346 3.615 3.960 0.000 0.000 0.254 122 G C -0.432 174.713 174.900 0.408 0.000 0.982 122 G CA 0.283 45.526 45.100 0.237 0.000 0.632 122 G HN 0.697 nan 8.290 nan 0.000 0.529 123 Y N 0.583 121.090 120.300 0.344 0.000 2.359 123 Y HA 0.579 5.129 4.550 0.000 0.000 0.330 123 Y C -0.301 175.877 175.900 0.463 0.000 1.143 123 Y CA -1.109 57.245 58.100 0.424 0.000 1.318 123 Y CB 0.268 38.959 38.460 0.386 0.000 1.234 123 Y HN 0.030 nan 8.280 nan 0.000 0.522 124 F N 6.189 125.924 119.950 -0.358 0.000 2.332 124 F HA 0.297 4.824 4.527 0.000 0.000 0.368 124 F C -0.253 175.236 175.800 -0.518 0.000 1.110 124 F CA -0.999 56.860 58.000 -0.235 0.000 1.087 124 F CB 0.959 39.880 39.000 -0.132 0.000 1.235 124 F HN 0.365 nan 8.300 nan 0.000 0.470 125 V N 2.864 122.722 119.914 -0.094 0.000 2.479 125 V HA 0.274 4.394 4.120 0.000 0.000 0.281 125 V C 0.272 176.416 176.094 0.084 0.000 1.031 125 V CA -0.517 61.763 62.300 -0.034 0.000 1.038 125 V CB 0.321 32.166 31.823 0.036 0.000 0.981 125 V HN 0.741 nan 8.190 nan 0.000 0.478 126 E N 4.260 124.522 120.200 0.105 0.000 2.408 126 E HA 0.539 4.889 4.350 0.000 0.000 0.259 126 E C 0.570 177.295 176.600 0.209 0.000 1.110 126 E CA 0.317 56.794 56.400 0.129 0.000 0.929 126 E CB 1.005 30.757 29.700 0.088 0.000 0.971 126 E HN 1.098 nan 8.360 nan 0.000 0.438 127 A N 1.749 124.660 122.820 0.153 0.000 2.450 127 A HA 0.279 4.599 4.320 0.000 0.000 0.281 127 A C -0.355 177.285 177.584 0.094 0.000 1.372 127 A CA -0.417 51.713 52.037 0.156 0.000 0.886 127 A CB 0.279 19.353 19.000 0.124 0.000 1.462 127 A HN 0.707 nan 8.150 nan 0.000 0.514 128 Q N -1.184 118.660 119.800 0.074 0.000 2.447 128 Q HA -0.126 4.214 4.340 0.000 0.000 0.348 128 Q C -2.327 173.707 176.000 0.058 0.000 1.421 128 Q CA 0.508 56.346 55.803 0.059 0.000 0.978 128 Q CB -1.454 27.318 28.738 0.056 0.000 1.191 128 Q HN 0.604 nan 8.270 nan 0.000 0.371 129 P HA 0.333 nan 4.420 nan 0.000 0.281 129 P C -0.844 176.357 177.300 -0.165 0.000 1.281 129 P CA -0.505 62.437 63.100 -0.264 0.000 0.811 129 P CB 0.924 32.011 31.700 -1.023 0.000 1.154 130 K N 0.504 120.765 120.400 -0.232 0.000 2.507 130 K HA 0.500 4.821 4.320 0.000 0.000 0.253 130 K C -0.826 175.597 176.600 -0.295 0.000 0.969 130 K CA -0.233 55.884 56.287 -0.283 0.000 0.908 130 K CB 0.049 32.297 32.500 -0.419 0.000 1.127 130 K HN 0.343 nan 8.250 nan 0.000 0.437 131 I N 4.143 124.549 120.570 -0.274 0.000 2.359 131 I HA 0.411 4.581 4.170 0.000 0.000 0.294 131 I C -0.471 175.505 176.117 -0.235 0.000 0.987 131 I CA -1.155 59.956 61.300 -0.316 0.000 1.225 131 I CB 1.563 39.384 38.000 -0.297 0.000 1.366 131 I HN 0.234 nan 8.210 nan 0.000 0.466 132 V N 6.480 126.229 119.914 -0.274 0.000 2.760 132 V HA 0.602 4.722 4.120 0.000 0.000 0.309 132 V C -1.315 174.642 176.094 -0.229 0.000 1.077 132 V CA -0.647 61.549 62.300 -0.174 0.000 0.910 132 V CB 2.003 33.768 31.823 -0.096 0.000 1.008 132 V HN 0.469 nan 8.190 nan 0.000 0.424 133 L N 4.882 126.012 121.223 -0.155 0.000 2.344 133 L HA 0.973 5.313 4.340 0.000 0.000 0.272 133 L C 1.407 178.069 176.870 -0.347 0.000 1.035 133 L CA 1.128 55.830 54.840 -0.230 0.000 0.807 133 L CB 0.978 42.994 42.059 -0.071 0.000 1.237 133 L HN 1.267 nan 8.230 nan 0.000 0.442 134 G N 0.638 109.061 108.800 -0.629 0.000 2.299 134 G HA2 -0.177 3.783 3.960 0.000 0.000 0.237 134 G HA3 -0.177 3.783 3.960 0.000 0.000 0.237 134 G C 0.299 175.021 174.900 -0.296 0.000 1.027 134 G CA -0.156 44.539 45.100 -0.675 0.000 0.619 134 G HN 0.479 nan 8.290 nan 0.000 0.513 135 Q N -0.160 119.451 119.800 -0.316 0.000 2.421 135 Q HA 0.578 4.918 4.340 0.000 0.000 0.280 135 Q C -1.256 174.664 176.000 -0.133 0.000 1.085 135 Q CA -0.758 54.843 55.803 -0.336 0.000 0.807 135 Q CB 1.900 30.018 28.738 -1.033 0.000 1.405 135 Q HN 0.299 nan 8.270 nan 0.000 0.419 136 E N 1.766 121.994 120.200 0.047 0.000 2.146 136 E HA 0.204 4.554 4.350 0.000 0.000 0.282 136 E C -0.947 175.786 176.600 0.222 0.000 0.989 136 E CA -0.376 56.097 56.400 0.122 0.000 0.799 136 E CB 0.984 30.770 29.700 0.144 0.000 1.088 136 E HN 0.441 nan 8.360 nan 0.000 0.397 137 Q N 2.499 122.398 119.800 0.165 0.000 2.314 137 Q HA 0.095 4.435 4.340 0.000 0.000 0.258 137 Q C -0.192 175.810 176.000 0.005 0.000 0.954 137 Q CA 0.055 55.919 55.803 0.103 0.000 0.890 137 Q CB 0.895 29.660 28.738 0.046 0.000 1.210 137 Q HN 0.360 nan 8.270 nan 0.000 0.410 138 D N -0.311 120.057 120.400 -0.053 0.000 2.449 138 D HA 0.039 4.679 4.640 0.000 0.000 0.210 138 D C 0.258 176.517 176.300 -0.068 0.000 1.094 138 D CA 0.404 54.367 54.000 -0.061 0.000 0.846 138 D CB 0.655 41.421 40.800 -0.058 0.000 1.003 138 D HN 0.438 nan 8.370 nan 0.000 0.504 139 S N -0.911 114.728 115.700 -0.102 0.000 2.798 139 S HA 0.289 4.760 4.470 0.000 0.000 0.312 139 S C -0.547 174.050 174.600 -0.004 0.000 1.122 139 S CA -0.685 57.476 58.200 -0.064 0.000 0.949 139 S CB 1.025 64.159 63.200 -0.110 0.000 1.235 139 S HN -0.023 nan 8.310 nan 0.000 0.552 140 Y N 1.648 121.880 120.300 -0.113 0.000 2.529 140 Y HA 0.409 4.959 4.550 0.000 0.000 0.342 140 Y C 1.421 177.247 175.900 -0.123 0.000 1.249 140 Y CA 0.190 58.230 58.100 -0.101 0.000 1.810 140 Y CB -0.931 37.483 38.460 -0.077 0.000 1.653 140 Y HN 1.190 nan 8.280 nan 0.000 0.451 141 G N 2.522 111.172 108.800 -0.250 0.000 2.176 141 G HA2 -0.195 3.765 3.960 0.000 0.000 0.253 141 G HA3 -0.195 3.765 3.960 0.000 0.000 0.253 141 G C 0.444 175.118 174.900 -0.376 0.000 0.979 141 G CA 0.084 45.002 45.100 -0.302 0.000 0.641 141 G HN 1.176 nan 8.290 nan 0.000 0.530 142 G N -1.442 107.061 108.800 -0.496 0.000 3.166 142 G HA2 0.652 4.612 3.960 0.000 0.000 0.267 142 G HA3 0.652 4.612 3.960 0.000 0.000 0.267 142 G C 0.040 174.404 174.900 -0.893 0.000 1.256 142 G CA 0.108 44.688 45.100 -0.867 0.000 0.859 142 G HN 0.899 nan 8.290 nan 0.000 0.590 143 K N -0.151 119.845 120.400 -0.672 0.000 4.007 143 K HA -0.160 4.161 4.320 0.000 0.000 0.279 143 K C -0.829 175.595 176.600 -0.293 0.000 0.919 143 K CA 0.151 56.215 56.287 -0.372 0.000 0.800 143 K CB -1.185 31.194 32.500 -0.202 0.000 1.572 143 K HN 0.199 nan 8.250 nan 0.000 0.443 144 F N 0.708 120.625 119.950 -0.056 0.000 2.380 144 F HA 0.294 4.821 4.527 0.000 0.000 0.325 144 F C 1.051 176.843 175.800 -0.013 0.000 1.136 144 F CA -0.981 56.993 58.000 -0.045 0.000 1.171 144 F CB 0.563 39.532 39.000 -0.052 0.000 1.230 144 F HN 0.141 nan 8.300 nan 0.000 0.554 145 D N 0.634 121.168 120.400 0.223 0.000 2.593 145 D HA 0.217 4.857 4.640 0.000 0.000 0.251 145 D C 0.768 177.137 176.300 0.114 0.000 1.140 145 D CA -0.580 53.498 54.000 0.130 0.000 0.855 145 D CB 1.361 42.222 40.800 0.102 0.000 1.267 145 D HN 0.534 nan 8.370 nan 0.000 0.532 146 R N 2.159 122.714 120.500 0.091 0.000 2.070 146 R HA -0.133 4.207 4.340 0.000 0.000 0.233 146 R C 1.492 177.831 176.300 0.064 0.000 1.137 146 R CA 1.810 57.953 56.100 0.071 0.000 0.945 146 R CB -0.295 30.041 30.300 0.059 0.000 0.845 146 R HN 0.451 nan 8.270 nan 0.000 0.430 147 S N -0.499 115.241 115.700 0.066 0.000 2.641 147 S HA -0.089 4.381 4.470 0.000 0.000 0.239 147 S C 1.257 175.915 174.600 0.096 0.000 0.972 147 S CA 0.817 59.058 58.200 0.068 0.000 0.954 147 S CB 0.146 63.384 63.200 0.063 0.000 0.767 147 S HN 0.508 nan 8.310 nan 0.000 0.539 148 Q N 0.674 120.540 119.800 0.111 0.000 2.157 148 Q HA 0.189 4.529 4.340 0.000 0.000 0.235 148 Q C 0.033 176.116 176.000 0.139 0.000 0.803 148 Q CA -0.001 55.896 55.803 0.156 0.000 0.967 148 Q CB 1.081 29.936 28.738 0.194 0.000 1.150 148 Q HN 0.729 nan 8.270 nan 0.000 0.482 149 S N 0.097 115.846 115.700 0.082 0.000 2.560 149 S HA 0.096 4.566 4.470 0.000 0.000 0.284 149 S C -0.273 174.344 174.600 0.029 0.000 1.327 149 S CA -0.535 57.685 58.200 0.033 0.000 1.055 149 S CB 0.412 63.614 63.200 0.004 0.000 0.868 149 S HN 0.208 nan 8.310 nan 0.000 0.506 150 F N 3.531 123.367 119.950 -0.191 0.000 2.427 150 F HA 0.527 5.055 4.527 0.000 0.000 0.352 150 F C -0.080 175.559 175.800 -0.269 0.000 1.100 150 F CA -0.791 57.025 58.000 -0.306 0.000 1.191 150 F CB 1.075 39.836 39.000 -0.398 0.000 1.128 150 F HN 0.610 nan 8.300 nan 0.000 0.533 151 V N 6.793 126.096 119.914 -1.019 0.000 2.525 151 V HA 0.984 5.104 4.120 0.000 0.000 0.299 151 V C -0.455 174.965 176.094 -1.123 0.000 1.034 151 V CA 0.594 62.424 62.300 -0.784 0.000 0.863 151 V CB 0.728 32.336 31.823 -0.359 0.000 0.999 151 V HN 1.390 nan 8.190 nan 0.000 0.423 152 G N 5.198 113.523 108.800 -0.792 0.000 2.347 152 G HA2 0.191 4.151 3.960 0.000 0.000 0.224 152 G HA3 0.191 4.151 3.960 0.000 0.000 0.224 152 G C -1.216 173.732 174.900 0.080 0.000 1.318 152 G CA -0.247 44.543 45.100 -0.517 0.000 1.016 152 G HN 0.882 nan 8.290 nan 0.000 0.469 153 E N -0.484 119.914 120.200 0.330 0.000 2.222 153 E HA 0.705 5.055 4.350 0.000 0.000 0.267 153 E C -1.046 175.979 176.600 0.708 0.000 0.884 153 E CA -0.639 56.104 56.400 0.572 0.000 0.764 153 E CB 2.806 32.838 29.700 0.553 0.000 1.169 153 E HN 0.422 nan 8.360 nan 0.000 0.413 154 I N 1.479 122.460 120.570 0.684 0.000 2.569 154 I HA 0.599 4.769 4.170 0.000 0.000 0.290 154 I C -0.111 176.184 176.117 0.295 0.000 1.088 154 I CA -0.460 61.127 61.300 0.478 0.000 1.047 154 I CB 2.196 40.419 38.000 0.372 0.000 1.237 154 I HN 0.683 nan 8.210 nan 0.000 0.421 155 G N 2.453 111.255 108.800 0.003 0.000 2.606 155 G HA2 0.403 4.364 3.960 0.000 0.000 0.300 155 G HA3 0.403 4.364 3.960 0.000 0.000 0.300 155 G C -1.185 173.136 174.900 -0.966 0.000 1.360 155 G CA -0.471 44.218 45.100 -0.684 0.000 0.783 155 G HN 0.483 nan 8.290 nan 0.000 0.484 156 D N -0.832 118.538 120.400 -1.716 0.000 2.708 156 D HA -0.136 4.504 4.640 0.000 0.000 0.236 156 D C 0.297 176.232 176.300 -0.609 0.000 1.146 156 D CA 0.541 53.968 54.000 -0.954 0.000 0.662 156 D CB -0.477 40.245 40.800 -0.130 0.000 1.059 156 D HN 0.312 nan 8.370 nan 0.000 0.428 157 L N 1.093 121.741 121.223 -0.959 0.000 2.315 157 L HA 0.301 4.642 4.340 0.000 0.000 0.283 157 L C -0.677 175.988 176.870 -0.342 0.000 1.089 157 L CA 0.016 54.696 54.840 -0.266 0.000 0.833 157 L CB -0.253 41.795 42.059 -0.018 0.000 1.170 157 L HN 0.001 nan 8.230 nan 0.000 0.442 158 Y N 5.235 125.539 120.300 0.006 0.000 2.442 158 Y HA 0.554 5.104 4.550 0.000 0.000 0.344 158 Y C 0.074 175.744 175.900 -0.383 0.000 0.976 158 Y CA -0.729 57.197 58.100 -0.290 0.000 1.040 158 Y CB 2.103 40.239 38.460 -0.539 0.000 1.228 158 Y HN 0.627 nan 8.280 nan 0.000 0.451 159 M N 3.961 123.363 119.600 -0.329 0.000 2.204 159 M HA 0.496 4.976 4.480 0.000 0.000 0.293 159 M C -2.156 174.043 176.300 -0.167 0.000 0.994 159 M CA -0.242 55.004 55.300 -0.091 0.000 0.925 159 M CB 1.793 34.441 32.600 0.080 0.000 1.577 159 M HN 0.664 nan 8.290 nan 0.000 0.439 160 W N 2.630 124.053 121.300 0.205 0.000 2.655 160 W HA 0.317 4.978 4.660 0.000 0.000 0.358 160 W C 0.164 176.799 176.519 0.193 0.000 1.100 160 W CA -0.424 57.023 57.345 0.169 0.000 1.195 160 W CB 1.283 30.812 29.460 0.116 0.000 1.403 160 W HN 0.704 nan 8.180 nan 0.000 0.589 161 D N -0.293 120.341 120.400 0.390 0.000 2.395 161 D HA 0.037 4.678 4.640 0.000 0.000 0.226 161 D C 0.056 176.490 176.300 0.224 0.000 1.146 161 D CA 0.078 54.251 54.000 0.289 0.000 0.830 161 D CB -0.083 40.846 40.800 0.214 0.000 0.958 161 D HN 0.183 nan 8.370 nan 0.000 0.501 162 S N -1.768 114.064 115.700 0.220 0.000 2.570 162 S HA 0.452 4.923 4.470 0.000 0.000 0.270 162 S C -0.715 173.886 174.600 0.001 0.000 1.149 162 S CA -0.978 57.269 58.200 0.077 0.000 0.837 162 S CB 1.646 64.873 63.200 0.045 0.000 1.124 162 S HN -0.094 nan 8.310 nan 0.000 0.465 163 V N 2.521 122.384 119.914 -0.085 0.000 2.387 163 V HA 0.236 4.356 4.120 0.000 0.000 0.260 163 V C -0.075 175.907 176.094 -0.187 0.000 1.054 163 V CA -0.373 61.841 62.300 -0.143 0.000 0.967 163 V CB -0.160 31.567 31.823 -0.160 0.000 1.036 163 V HN 0.725 nan 8.190 nan 0.000 0.481 164 L N 9.519 130.579 121.223 -0.271 0.000 2.490 164 L HA 0.270 4.611 4.340 0.000 0.000 0.274 164 L C -1.801 174.875 176.870 -0.323 0.000 1.201 164 L CA -0.486 54.121 54.840 -0.388 0.000 0.869 164 L CB 0.205 41.901 42.059 -0.605 0.000 1.123 164 L HN 0.454 nan 8.230 nan 0.000 0.484 165 P HA 0.261 nan 4.420 nan 0.000 0.276 165 P C -2.205 174.886 177.300 -0.349 0.000 1.261 165 P CA -1.461 61.497 63.100 -0.237 0.000 0.800 165 P CB 0.116 31.710 31.700 -0.176 0.000 1.066 166 P HA -0.220 nan 4.420 nan 0.000 0.216 166 P C 1.039 178.097 177.300 -0.402 0.000 1.150 166 P CA 1.683 64.501 63.100 -0.469 0.000 0.843 166 P CB -0.031 31.642 31.700 -0.047 0.000 0.787 167 E N -0.648 119.408 120.200 -0.240 0.000 2.031 167 E HA -0.182 4.168 4.350 0.000 0.000 0.193 167 E C 1.831 178.290 176.600 -0.236 0.000 0.994 167 E CA 1.277 57.565 56.400 -0.187 0.000 0.800 167 E CB -1.165 28.455 29.700 -0.133 0.000 0.752 167 E HN 0.239 nan 8.360 nan 0.000 0.447 168 N N 0.357 118.885 118.700 -0.286 0.000 2.223 168 N HA -0.115 4.626 4.740 0.000 0.000 0.185 168 N C 1.527 176.806 175.510 -0.385 0.000 1.016 168 N CA 0.755 53.607 53.050 -0.331 0.000 0.863 168 N CB -0.113 38.133 38.487 -0.400 0.000 0.983 168 N HN 0.133 nan 8.380 nan 0.000 0.429 169 I N 0.933 121.212 120.570 -0.484 0.000 2.202 169 I HA -0.146 4.024 4.170 0.000 0.000 0.242 169 I C 2.212 178.159 176.117 -0.283 0.000 1.091 169 I CA 0.691 61.691 61.300 -0.501 0.000 1.368 169 I CB -1.017 36.380 38.000 -1.005 0.000 1.058 169 I HN 0.137 nan 8.210 nan 0.000 0.410 170 L N 0.010 121.073 121.223 -0.267 0.000 2.191 170 L HA -0.194 4.146 4.340 0.000 0.000 0.212 170 L C 2.578 179.418 176.870 -0.051 0.000 1.103 170 L CA 0.861 55.657 54.840 -0.072 0.000 0.769 170 L CB -0.187 41.843 42.059 -0.048 0.000 0.908 170 L HN 0.198 nan 8.230 nan 0.000 0.438 171 S N -0.375 115.254 115.700 -0.119 0.000 2.368 171 S HA -0.156 4.314 4.470 0.000 0.000 0.224 171 S C 2.123 176.658 174.600 -0.107 0.000 1.029 171 S CA 1.172 59.304 58.200 -0.112 0.000 0.988 171 S CB -0.170 62.952 63.200 -0.130 0.000 0.838 171 S HN 0.552 nan 8.310 nan 0.000 0.462 172 A N 0.498 123.265 122.820 -0.088 0.000 1.898 172 A HA -0.112 4.208 4.320 0.000 0.000 0.216 172 A C 1.992 179.500 177.584 -0.127 0.000 1.181 172 A CA 1.627 53.655 52.037 -0.015 0.000 0.620 172 A CB -0.933 18.170 19.000 0.172 0.000 0.819 172 A HN 0.623 nan 8.150 nan 0.000 0.442 173 Y N 0.168 120.193 120.300 -0.458 0.000 2.242 173 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 173 Y C 2.208 177.885 175.900 -0.372 0.000 1.137 173 Y CA 2.132 59.734 58.100 -0.830 0.000 1.181 173 Y CB -0.397 37.699 38.460 -0.607 0.000 0.989 173 Y HN 0.373 nan 8.280 nan 0.000 0.527 174 Q N -0.259 119.309 119.800 -0.387 0.000 2.472 174 Q HA 0.161 4.501 4.340 0.000 0.000 0.208 174 Q C 1.284 177.130 176.000 -0.257 0.000 0.958 174 Q CA 0.973 56.551 55.803 -0.374 0.000 0.932 174 Q CB 0.117 28.738 28.738 -0.195 0.000 1.007 174 Q HN 0.722 nan 8.270 nan 0.000 0.508 175 G N -0.714 107.964 108.800 -0.203 0.000 2.192 175 G HA2 -0.173 3.787 3.960 0.000 0.000 0.193 175 G HA3 -0.173 3.787 3.960 0.000 0.000 0.193 175 G C 0.092 174.945 174.900 -0.078 0.000 0.999 175 G CA 0.106 45.132 45.100 -0.124 0.000 0.659 175 G HN 0.262 nan 8.290 nan 0.000 0.503 176 T N 1.687 116.187 114.554 -0.091 0.000 3.327 176 T HA 0.584 4.934 4.350 0.000 0.000 0.373 176 T C -2.945 171.700 174.700 -0.092 0.000 1.589 176 T CA -1.271 60.785 62.100 -0.074 0.000 1.497 176 T CB 2.436 71.267 68.868 -0.061 0.000 1.032 176 T HN 0.226 nan 8.240 nan 0.000 0.640 177 P HA 0.462 nan 4.420 nan 0.000 0.290 177 P C -0.182 177.098 177.300 -0.033 0.000 1.276 177 P CA -0.927 62.084 63.100 -0.149 0.000 0.808 177 P CB 0.795 32.187 31.700 -0.514 0.000 0.966 178 L N 5.526 126.804 121.223 0.091 0.000 2.559 178 L HA 0.079 4.419 4.340 0.000 0.000 0.282 178 L C -1.625 175.463 176.870 0.364 0.000 1.232 178 L CA -0.481 54.468 54.840 0.183 0.000 0.885 178 L CB -1.008 41.117 42.059 0.110 0.000 1.131 178 L HN 0.344 nan 8.230 nan 0.000 0.498 179 P HA 0.017 nan 4.420 nan 0.000 0.258 179 P C -0.896 176.547 177.300 0.238 0.000 1.187 179 P CA -0.006 63.209 63.100 0.192 0.000 0.767 179 P CB 0.356 32.134 31.700 0.131 0.000 0.770 180 A N 4.157 126.991 122.820 0.023 0.000 2.310 180 A HA 0.329 4.649 4.320 0.000 0.000 0.299 180 A C 1.135 178.654 177.584 -0.109 0.000 1.147 180 A CA -0.595 51.211 52.037 -0.386 0.000 0.818 180 A CB 0.272 18.648 19.000 -1.041 0.000 1.096 180 A HN 0.584 nan 8.150 nan 0.000 0.495 181 N N 1.514 120.197 118.700 -0.027 0.000 2.236 181 N HA 0.088 4.828 4.740 0.000 0.000 0.196 181 N C 0.482 176.034 175.510 0.069 0.000 1.114 181 N CA 0.535 53.623 53.050 0.063 0.000 0.859 181 N CB -0.092 38.469 38.487 0.124 0.000 0.982 181 N HN 0.578 nan 8.380 nan 0.000 0.493 182 I N -1.069 119.528 120.570 0.045 0.000 3.345 182 I HA 0.211 4.382 4.170 0.000 0.000 0.258 182 I C -0.481 175.682 176.117 0.077 0.000 1.134 182 I CA 0.121 61.474 61.300 0.088 0.000 1.457 182 I CB 0.317 38.397 38.000 0.134 0.000 1.425 182 I HN -0.061 nan 8.210 nan 0.000 0.461 183 L N 1.438 122.682 121.223 0.035 0.000 2.406 183 L HA 0.453 4.793 4.340 0.000 0.000 0.272 183 L C -1.134 175.724 176.870 -0.021 0.000 0.980 183 L CA -0.157 54.717 54.840 0.056 0.000 0.831 183 L CB 1.347 43.486 42.059 0.134 0.000 1.253 183 L HN -0.003 nan 8.230 nan 0.000 0.406 184 D N 2.256 122.660 120.400 0.006 0.000 2.492 184 D HA 0.072 4.712 4.640 0.000 0.000 0.248 184 D C 0.403 176.681 176.300 -0.037 0.000 1.101 184 D CA -0.405 53.596 54.000 0.001 0.000 0.840 184 D CB 1.400 42.227 40.800 0.045 0.000 1.209 184 D HN 0.584 nan 8.370 nan 0.000 0.524 185 W N 3.450 124.437 121.300 -0.523 0.000 2.358 185 W HA -0.174 4.487 4.660 0.000 0.000 0.303 185 W C 1.075 177.468 176.519 -0.211 0.000 1.208 185 W CA 0.895 57.959 57.345 -0.468 0.000 1.274 185 W CB 0.432 29.404 29.460 -0.814 0.000 1.138 185 W HN 0.574 nan 8.180 nan 0.000 0.515 186 Q N -0.238 119.569 119.800 0.012 0.000 2.482 186 Q HA 0.095 4.435 4.340 0.000 0.000 0.209 186 Q C 0.413 176.365 176.000 -0.080 0.000 0.961 186 Q CA 0.616 56.407 55.803 -0.021 0.000 0.945 186 Q CB 0.078 28.884 28.738 0.114 0.000 1.012 186 Q HN 0.107 nan 8.270 nan 0.000 0.515 187 A N 1.023 123.790 122.820 -0.088 0.000 3.307 187 A HA 0.411 4.731 4.320 0.000 0.000 0.289 187 A C -1.356 176.218 177.584 -0.017 0.000 1.138 187 A CA -0.550 51.422 52.037 -0.109 0.000 0.860 187 A CB 0.293 19.168 19.000 -0.209 0.000 1.318 187 A HN 0.193 nan 8.150 nan 0.000 0.551 188 L N 0.531 121.744 121.223 -0.017 0.000 2.317 188 L HA 0.604 4.945 4.340 0.000 0.000 0.281 188 L C -0.336 176.651 176.870 0.195 0.000 1.024 188 L CA -0.323 54.545 54.840 0.047 0.000 0.810 188 L CB 1.541 43.521 42.059 -0.130 0.000 1.240 188 L HN 0.452 nan 8.230 nan 0.000 0.427 189 N N 3.057 121.871 118.700 0.191 0.000 2.609 189 N HA 0.362 5.102 4.740 0.000 0.000 0.234 189 N C -1.585 174.033 175.510 0.179 0.000 1.001 189 N CA -0.347 52.787 53.050 0.141 0.000 0.926 189 N CB 0.338 38.868 38.487 0.073 0.000 1.130 189 N HN 0.471 nan 8.380 nan 0.000 0.510 190 Y N -0.126 120.196 120.300 0.037 0.000 2.587 190 Y HA 0.762 5.312 4.550 0.000 0.000 0.337 190 Y C -0.581 175.323 175.900 0.006 0.000 1.065 190 Y CA -1.131 57.001 58.100 0.053 0.000 1.126 190 Y CB 1.227 39.791 38.460 0.173 0.000 1.279 190 Y HN 0.063 nan 8.280 nan 0.000 0.489 191 E N 2.591 122.797 120.200 0.010 0.000 2.244 191 E HA 0.371 4.721 4.350 0.000 0.000 0.260 191 E C -1.191 175.380 176.600 -0.048 0.000 0.884 191 E CA -0.463 55.882 56.400 -0.092 0.000 0.777 191 E CB 2.600 32.254 29.700 -0.076 0.000 1.197 191 E HN 0.782 nan 8.360 nan 0.000 0.416 192 I N 3.128 123.668 120.570 -0.050 0.000 2.474 192 I HA 0.199 4.370 4.170 0.000 0.000 0.287 192 I C 0.254 176.270 176.117 -0.167 0.000 1.048 192 I CA -0.230 61.010 61.300 -0.099 0.000 1.383 192 I CB 0.501 38.493 38.000 -0.013 0.000 1.412 192 I HN 0.008 nan 8.210 nan 0.000 0.531 193 R N 4.546 124.867 120.500 -0.298 0.000 2.532 193 R HA 0.580 4.920 4.340 0.000 0.000 0.297 193 R C 0.121 176.276 176.300 -0.243 0.000 0.984 193 R CA -0.325 55.578 56.100 -0.328 0.000 0.884 193 R CB 1.305 31.228 30.300 -0.627 0.000 1.182 193 R HN 0.906 nan 8.270 nan 0.000 0.442 194 G N 2.200 110.945 108.800 -0.092 0.000 2.539 194 G HA2 -0.365 3.595 3.960 0.000 0.000 0.256 194 G HA3 -0.365 3.595 3.960 0.000 0.000 0.256 194 G C -0.992 173.948 174.900 0.066 0.000 1.233 194 G CA -0.091 45.010 45.100 0.002 0.000 0.936 194 G HN 0.522 nan 8.290 nan 0.000 0.571 195 Y N 1.215 121.482 120.300 -0.055 0.000 2.636 195 Y HA 0.552 5.103 4.550 0.000 0.000 0.341 195 Y C 0.478 176.318 175.900 -0.100 0.000 1.169 195 Y CA -0.509 57.558 58.100 -0.055 0.000 1.498 195 Y CB 0.228 38.673 38.460 -0.026 0.000 1.362 195 Y HN 1.020 nan 8.280 nan 0.000 0.494 196 V N 7.346 127.134 119.914 -0.210 0.000 2.733 196 V HA 0.583 4.703 4.120 0.000 0.000 0.306 196 V C -1.572 174.357 176.094 -0.274 0.000 1.084 196 V CA -0.776 61.259 62.300 -0.442 0.000 0.905 196 V CB 1.658 33.076 31.823 -0.674 0.000 1.010 196 V HN 0.369 nan 8.190 nan 0.000 0.424 197 I N 6.756 127.160 120.570 -0.276 0.000 2.493 197 I HA 0.522 4.693 4.170 0.000 0.000 0.298 197 I C -0.011 176.095 176.117 -0.018 0.000 0.998 197 I CA -0.846 60.386 61.300 -0.113 0.000 1.137 197 I CB 1.799 39.719 38.000 -0.134 0.000 1.310 197 I HN 0.530 nan 8.210 nan 0.000 0.445 198 I N 5.748 126.331 120.570 0.023 0.000 2.315 198 I HA 0.310 4.481 4.170 0.000 0.000 0.291 198 I C 0.316 176.428 176.117 -0.009 0.000 1.006 198 I CA -0.234 61.065 61.300 -0.002 0.000 1.265 198 I CB 0.489 38.463 38.000 -0.044 0.000 1.387 198 I HN 0.339 nan 8.210 nan 0.000 0.475 199 K N 7.109 127.510 120.400 0.003 0.000 2.482 199 K HA 0.529 4.850 4.320 0.000 0.000 0.257 199 K C -2.698 173.909 176.600 0.012 0.000 0.969 199 K CA -1.807 54.490 56.287 0.016 0.000 0.842 199 K CB 2.360 34.886 32.500 0.042 0.000 1.359 199 K HN 0.161 nan 8.250 nan 0.000 0.441 200 P HA -0.002 nan 4.420 nan 0.000 0.266 200 P C -0.342 176.931 177.300 -0.045 0.000 1.195 200 P CA -0.232 62.855 63.100 -0.021 0.000 0.768 200 P CB 0.488 32.177 31.700 -0.018 0.000 0.838 201 L N 4.766 125.913 121.223 -0.128 0.000 2.325 201 L HA 0.127 4.467 4.340 0.000 0.000 0.284 201 L C 0.924 177.579 176.870 -0.359 0.000 1.089 201 L CA -0.079 54.555 54.840 -0.345 0.000 0.836 201 L CB 0.448 42.231 42.059 -0.460 0.000 1.184 201 L HN 0.244 nan 8.230 nan 0.000 0.444 202 V N 2.160 121.879 119.914 -0.326 0.000 3.556 202 V HA 0.110 4.230 4.120 0.000 0.000 0.287 202 V C 0.944 177.001 176.094 -0.061 0.000 1.422 202 V CA -0.120 62.101 62.300 -0.132 0.000 1.038 202 V CB -0.251 31.582 31.823 0.017 0.000 0.850 202 V HN 0.934 nan 8.190 nan 0.000 0.437 203 W N 0.424 121.742 121.300 0.030 0.000 3.433 203 W HA 0.714 5.374 4.660 0.000 0.000 0.376 203 W C -0.323 176.161 176.519 -0.058 0.000 1.160 203 W CA -0.432 56.891 57.345 -0.037 0.000 1.832 203 W CB -0.648 28.740 29.460 -0.120 0.000 1.011 203 W HN 0.111 nan 8.180 nan 0.000 0.766 204 V N 0.000 119.831 119.914 -0.138 0.000 2.409 204 V HA 0.000 4.120 4.120 0.000 0.000 0.244 204 V CA 0.000 62.228 62.300 -0.120 0.000 1.235 204 V CB 0.000 31.671 31.823 -0.254 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556