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 1ltq_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKIILTIGCP GSGKSTWARE FIAKNPGFYN INRDDYRQSI XAHEERDXXX DATA SEQUENCE YTKKKEGIVT GXQFDTAKSI LYGGDSVKGV IISDTNLNPE RRLAWETFAK DATA SEQUENCE EYGWKVEHKV FDVPWTELVK RNSKRGTKAV PIDVLRSXYK SXREYLGLPV DATA SEQUENCE YNGTPGKPKA VIFDVDGTLA KXNGRGPYDL EKCDTDVINP XVVELSKXYA DATA SEQUENCE LXGYQIVVVS GRESGTKEDP TKYYRXTRKW VEDIAGVPLV XQCQREQGDT DATA SEQUENCE RKDDVVKEEI FWKHIAPHFD VKLAIDDRTQ VVEXWRRIGV ECWQVASGDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.677 176.600 0.129 0.000 0.988 2 K CA 0.000 56.342 56.287 0.091 0.000 0.838 2 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 3 K N 1.692 122.163 120.400 0.119 0.000 2.110 3 K HA 0.592 4.913 4.320 0.001 0.000 0.263 3 K C -0.031 176.670 176.600 0.168 0.000 0.975 3 K CA -0.654 55.756 56.287 0.204 0.000 0.895 3 K CB 1.184 33.877 32.500 0.322 0.000 1.060 3 K HN 0.403 nan 8.250 nan 0.000 0.448 4 I N 3.741 124.409 120.570 0.164 0.000 2.437 4 I HA 0.191 4.361 4.170 0.001 0.000 0.279 4 I C -1.008 175.139 176.117 0.051 0.000 1.028 4 I CA -0.905 60.445 61.300 0.083 0.000 1.142 4 I CB 0.979 39.070 38.000 0.152 0.000 1.266 4 I HN 0.384 nan 8.210 nan 0.000 0.461 5 I N 7.490 128.070 120.570 0.016 0.000 2.297 5 I HA 0.251 4.422 4.170 0.001 0.000 0.291 5 I C -0.022 176.015 176.117 -0.134 0.000 1.033 5 I CA -0.066 61.221 61.300 -0.021 0.000 1.253 5 I CB 0.641 38.631 38.000 -0.016 0.000 1.396 5 I HN 0.278 nan 8.210 nan 0.000 0.476 6 L N 6.198 127.321 121.223 -0.166 0.000 2.265 6 L HA 0.426 4.767 4.340 0.001 0.000 0.288 6 L C 0.573 177.273 176.870 -0.284 0.000 1.058 6 L CA -0.684 53.968 54.840 -0.314 0.000 0.809 6 L CB 0.940 42.752 42.059 -0.412 0.000 1.179 6 L HN 0.632 nan 8.230 nan 0.000 0.429 7 T N 0.632 115.061 114.554 -0.208 0.000 2.856 7 T HA 0.590 4.941 4.350 0.001 0.000 0.292 7 T C -0.326 174.264 174.700 -0.183 0.000 0.980 7 T CA -0.558 61.490 62.100 -0.087 0.000 1.091 7 T CB 1.227 70.093 68.868 -0.003 0.000 0.936 7 T HN 0.210 nan 8.240 nan 0.000 0.503 8 I N 2.740 123.210 120.570 -0.166 0.000 2.382 8 I HA 0.751 4.922 4.170 0.001 0.000 0.286 8 I C 0.561 176.613 176.117 -0.109 0.000 1.002 8 I CA -0.019 61.093 61.300 -0.312 0.000 1.135 8 I CB 1.383 38.956 38.000 -0.711 0.000 1.288 8 I HN 1.174 nan 8.210 nan 0.000 0.448 9 G N 4.102 112.845 108.800 -0.096 0.000 2.473 9 G HA2 0.338 4.299 3.960 0.001 0.000 0.298 9 G HA3 0.338 4.299 3.960 0.001 0.000 0.298 9 G C -1.141 173.746 174.900 -0.022 0.000 1.575 9 G CA -0.732 44.364 45.100 -0.007 0.000 0.846 9 G HN 0.584 nan 8.290 nan 0.000 0.585 10 C N 2.066 121.390 119.300 0.040 0.000 2.700 10 C HA 0.454 4.915 4.460 0.001 0.000 0.397 10 C C -1.324 173.663 174.990 -0.006 0.000 1.301 10 C CA -0.625 58.424 59.018 0.052 0.000 2.219 10 C CB 0.412 28.242 27.740 0.149 0.000 2.699 10 C HN 0.627 nan 8.230 nan 0.000 0.669 11 P HA 0.164 nan 4.420 nan 0.000 0.266 11 P C 0.650 177.912 177.300 -0.062 0.000 1.195 11 P CA 1.646 64.716 63.100 -0.050 0.000 0.768 11 P CB 0.196 31.874 31.700 -0.036 0.000 0.838 12 G N 2.318 111.067 108.800 -0.084 0.000 2.159 12 G HA2 -0.301 3.660 3.960 0.001 0.000 0.256 12 G HA3 -0.301 3.660 3.960 0.001 0.000 0.256 12 G C 0.917 175.769 174.900 -0.080 0.000 0.977 12 G CA 0.466 45.516 45.100 -0.085 0.000 0.652 12 G HN 0.652 nan 8.290 nan 0.000 0.531 13 S N -0.580 115.066 115.700 -0.089 0.000 2.562 13 S HA 0.421 4.892 4.470 0.001 0.000 0.221 13 S C 2.056 176.595 174.600 -0.101 0.000 0.975 13 S CA 1.310 59.479 58.200 -0.051 0.000 0.918 13 S CB 0.323 63.526 63.200 0.006 0.000 0.772 13 S HN 2.344 nan 8.310 nan 0.000 0.531 14 G N 1.230 109.906 108.800 -0.207 0.000 2.154 14 G HA2 -0.225 3.736 3.960 0.001 0.000 0.186 14 G HA3 -0.225 3.736 3.960 0.001 0.000 0.186 14 G C 0.698 175.293 174.900 -0.509 0.000 1.000 14 G CA 0.188 45.155 45.100 -0.220 0.000 0.664 14 G HN 0.472 nan 8.290 nan 0.000 0.513 15 K N 0.599 120.543 120.400 -0.760 0.000 2.032 15 K HA -0.049 4.272 4.320 0.001 0.000 0.209 15 K C 2.635 179.061 176.600 -0.290 0.000 1.048 15 K CA 1.792 57.571 56.287 -0.847 0.000 0.927 15 K CB -0.256 31.890 32.500 -0.589 0.000 0.712 15 K HN 0.319 nan 8.250 nan 0.000 0.441 16 S N 0.335 115.916 115.700 -0.198 0.000 2.368 16 S HA -0.106 4.364 4.470 0.001 0.000 0.224 16 S C 2.045 176.604 174.600 -0.069 0.000 1.029 16 S CA 1.592 59.727 58.200 -0.108 0.000 0.988 16 S CB -0.312 62.828 63.200 -0.099 0.000 0.838 16 S HN 0.341 nan 8.310 nan 0.000 0.462 17 T N 0.794 115.314 114.554 -0.056 0.000 2.652 17 T HA -0.184 4.167 4.350 0.001 0.000 0.267 17 T C 1.290 176.008 174.700 0.029 0.000 1.039 17 T CA 1.573 63.664 62.100 -0.015 0.000 1.153 17 T CB -0.443 68.428 68.868 0.005 0.000 0.863 17 T HN 0.667 nan 8.240 nan 0.000 0.428 18 W N 2.170 123.433 121.300 -0.061 0.000 2.335 18 W HA -0.103 4.558 4.660 0.002 0.000 0.311 18 W C 2.583 179.125 176.519 0.037 0.000 1.213 18 W CA 1.293 58.665 57.345 0.044 0.000 1.274 18 W CB -0.755 28.821 29.460 0.194 0.000 1.148 18 W HN 0.256 nan 8.180 nan 0.000 0.498 19 A N 0.903 123.632 122.820 -0.151 0.000 1.892 19 A HA -0.257 4.064 4.320 0.001 0.000 0.218 19 A C 2.219 179.611 177.584 -0.320 0.000 1.188 19 A CA 2.097 53.911 52.037 -0.371 0.000 0.631 19 A CB -1.100 17.835 19.000 -0.107 0.000 0.822 19 A HN 0.441 nan 8.150 nan 0.000 0.447 20 R N -0.456 119.928 120.500 -0.193 0.000 2.073 20 R HA -0.203 4.138 4.340 0.001 0.000 0.234 20 R C 2.211 178.402 176.300 -0.181 0.000 1.134 20 R CA 2.013 58.022 56.100 -0.152 0.000 0.952 20 R CB -0.297 29.944 30.300 -0.099 0.000 0.850 20 R HN 0.559 nan 8.270 nan 0.000 0.433 21 E N 0.137 120.222 120.200 -0.192 0.000 2.085 21 E HA -0.215 4.136 4.350 0.001 0.000 0.194 21 E C 1.716 178.166 176.600 -0.250 0.000 0.994 21 E CA 1.581 57.875 56.400 -0.178 0.000 0.801 21 E CB -0.580 29.052 29.700 -0.114 0.000 0.743 21 E HN 0.382 nan 8.360 nan 0.000 0.453 22 F N 0.333 119.913 119.950 -0.616 0.000 2.134 22 F HA -0.059 4.469 4.527 0.002 0.000 0.299 22 F C 2.008 177.541 175.800 -0.445 0.000 1.097 22 F CA 1.549 59.151 58.000 -0.664 0.000 1.264 22 F CB -0.090 38.151 39.000 -1.265 0.000 1.001 22 F HN 0.049 nan 8.300 nan 0.000 0.479 23 I N 0.001 120.418 120.570 -0.255 0.000 2.315 23 I HA -0.261 3.910 4.170 0.001 0.000 0.248 23 I C 2.598 178.576 176.117 -0.232 0.000 1.117 23 I CA 1.041 62.216 61.300 -0.209 0.000 1.404 23 I CB -0.784 37.128 38.000 -0.146 0.000 1.071 23 I HN 0.208 nan 8.210 nan 0.000 0.419 24 A N 0.363 123.056 122.820 -0.212 0.000 2.019 24 A HA -0.151 4.170 4.320 0.001 0.000 0.219 24 A C 2.154 179.626 177.584 -0.186 0.000 1.164 24 A CA 1.428 53.363 52.037 -0.169 0.000 0.644 24 A CB -0.161 18.758 19.000 -0.136 0.000 0.805 24 A HN 0.222 nan 8.150 nan 0.000 0.449 25 K N -0.697 119.544 120.400 -0.266 0.000 2.354 25 K HA 0.102 4.422 4.320 0.001 0.000 0.194 25 K C -0.631 175.781 176.600 -0.313 0.000 1.045 25 K CA 0.328 56.457 56.287 -0.264 0.000 1.026 25 K CB 0.022 32.360 32.500 -0.271 0.000 0.866 25 K HN 0.539 nan 8.250 nan 0.000 0.530 26 N N 1.709 120.157 118.700 -0.419 0.000 2.746 26 N HA 0.224 4.965 4.740 0.001 0.000 0.250 26 N C -2.939 172.511 175.510 -0.101 0.000 1.146 26 N CA -1.294 51.568 53.050 -0.315 0.000 0.828 26 N CB 1.497 39.613 38.487 -0.617 0.000 1.158 26 N HN -0.164 nan 8.380 nan 0.000 0.519 27 P HA 0.130 nan 4.420 nan 0.000 0.265 27 P C 0.998 178.265 177.300 -0.056 0.000 1.187 27 P CA 0.678 63.728 63.100 -0.083 0.000 0.766 27 P CB 0.679 32.339 31.700 -0.067 0.000 0.820 28 G N 0.540 109.268 108.800 -0.120 0.000 2.179 28 G HA2 -0.197 3.764 3.960 0.001 0.000 0.220 28 G HA3 -0.197 3.764 3.960 0.001 0.000 0.220 28 G C -0.289 174.467 174.900 -0.241 0.000 0.990 28 G CA -0.665 44.367 45.100 -0.112 0.000 0.646 28 G HN 0.386 nan 8.290 nan 0.000 0.517 29 F N 0.513 120.337 119.950 -0.211 0.000 2.458 29 F HA 0.789 5.317 4.527 0.001 0.000 0.336 29 F C 0.087 175.648 175.800 -0.398 0.000 1.114 29 F CA -1.113 56.824 58.000 -0.104 0.000 0.987 29 F CB 1.405 40.434 39.000 0.049 0.000 1.130 29 F HN 0.035 nan 8.300 nan 0.000 0.458 30 Y N 1.381 121.785 120.300 0.172 0.000 2.562 30 Y HA 0.323 4.874 4.550 0.001 0.000 0.343 30 Y C -0.019 175.922 175.900 0.069 0.000 1.025 30 Y CA -1.278 56.874 58.100 0.086 0.000 1.082 30 Y CB 1.443 39.922 38.460 0.032 0.000 1.264 30 Y HN 0.468 nan 8.280 nan 0.000 0.478 31 N N 1.649 120.441 118.700 0.154 0.000 2.399 31 N HA 0.508 5.248 4.740 0.001 0.000 0.295 31 N C -1.872 173.661 175.510 0.039 0.000 1.048 31 N CA -0.318 52.764 53.050 0.052 0.000 0.886 31 N CB 0.908 39.395 38.487 -0.000 0.000 1.185 31 N HN 0.537 nan 8.380 nan 0.000 0.487 32 I N 2.798 123.336 120.570 -0.053 0.000 2.466 32 I HA 0.323 4.494 4.170 0.001 0.000 0.289 32 I C -0.289 175.649 176.117 -0.298 0.000 1.026 32 I CA -0.635 60.590 61.300 -0.124 0.000 1.078 32 I CB 1.571 39.526 38.000 -0.075 0.000 1.249 32 I HN 0.466 nan 8.210 nan 0.000 0.429 33 N N 5.707 124.076 118.700 -0.552 0.000 2.480 33 N HA 0.315 5.056 4.740 0.001 0.000 0.289 33 N C 0.658 175.755 175.510 -0.688 0.000 1.073 33 N CA -0.489 52.277 53.050 -0.473 0.000 0.885 33 N CB 1.868 40.183 38.487 -0.287 0.000 1.421 33 N HN 0.517 nan 8.380 nan 0.000 0.503 34 R N 1.431 121.692 120.500 -0.398 0.000 2.117 34 R HA -0.140 4.201 4.340 0.001 0.000 0.243 34 R C 0.611 176.833 176.300 -0.130 0.000 1.143 34 R CA 1.480 57.445 56.100 -0.225 0.000 0.968 34 R CB 0.064 30.326 30.300 -0.065 0.000 0.863 34 R HN 0.591 nan 8.270 nan 0.000 0.444 35 D N 0.615 120.942 120.400 -0.122 0.000 2.123 35 D HA -0.143 4.498 4.640 0.001 0.000 0.196 35 D C 1.387 177.682 176.300 -0.008 0.000 0.992 35 D CA 1.227 55.198 54.000 -0.049 0.000 0.833 35 D CB -0.214 40.555 40.800 -0.053 0.000 0.954 35 D HN 0.203 nan 8.370 nan 0.000 0.455 36 D N -0.183 120.184 120.400 -0.055 0.000 2.117 36 D HA -0.121 4.520 4.640 0.001 0.000 0.198 36 D C 2.186 178.631 176.300 0.242 0.000 0.982 36 D CA 0.695 54.748 54.000 0.090 0.000 0.828 36 D CB -0.515 40.332 40.800 0.079 0.000 0.967 36 D HN 0.483 nan 8.370 nan 0.000 0.464 37 Y N 0.660 120.968 120.300 0.014 0.000 2.145 37 Y HA -0.158 4.392 4.550 0.001 0.000 0.286 37 Y C 2.801 178.692 175.900 -0.014 0.000 1.145 37 Y CA 0.482 58.583 58.100 0.002 0.000 1.148 37 Y CB -0.092 38.375 38.460 0.011 0.000 0.981 37 Y HN -0.116 nan 8.280 nan 0.000 0.507 38 R N 0.492 121.086 120.500 0.156 0.000 2.080 38 R HA -0.191 4.150 4.340 0.001 0.000 0.236 38 R C 2.357 178.673 176.300 0.027 0.000 1.137 38 R CA 1.668 57.812 56.100 0.074 0.000 0.943 38 R CB -0.150 30.179 30.300 0.049 0.000 0.846 38 R HN 0.245 nan 8.270 nan 0.000 0.431 39 Q N -0.319 119.500 119.800 0.031 0.000 2.124 39 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 39 Q C 2.193 178.030 176.000 -0.272 0.000 0.977 39 Q CA 1.717 57.510 55.803 -0.017 0.000 0.850 39 Q CB -0.454 28.378 28.738 0.158 0.000 0.901 39 Q HN 0.284 nan 8.270 nan 0.000 0.429 40 S N 0.669 116.261 115.700 -0.181 0.000 2.348 40 S HA -0.078 4.393 4.470 0.001 0.000 0.221 40 S C 1.418 175.899 174.600 -0.199 0.000 1.033 40 S CA 0.643 58.691 58.200 -0.253 0.000 1.010 40 S CB -0.449 62.735 63.200 -0.026 0.000 0.891 40 S HN 0.416 nan 8.310 nan 0.000 0.442 44 H N 0.216 119.296 119.070 0.017 0.000 2.889 44 H HA -0.139 4.417 4.556 0.001 0.000 0.324 44 H C 0.145 175.480 175.328 0.011 0.000 1.274 44 H CA 1.312 57.369 56.048 0.015 0.000 1.176 44 H CB -1.801 27.969 29.762 0.012 0.000 1.479 44 H HN 1.028 nan 8.280 nan 0.000 0.438 45 E N 0.909 121.140 120.200 0.052 0.000 2.360 45 E HA 0.260 4.610 4.350 0.001 0.000 0.269 45 E C 0.037 176.665 176.600 0.048 0.000 1.022 45 E CA -0.717 55.709 56.400 0.042 0.000 0.887 45 E CB 1.090 30.801 29.700 0.018 0.000 0.990 45 E HN 0.105 nan 8.360 nan 0.000 0.426 46 E N 2.883 123.108 120.200 0.041 0.000 2.502 46 E HA -0.107 4.244 4.350 0.001 0.000 0.261 46 E C 0.583 177.200 176.600 0.027 0.000 0.974 46 E CA 0.256 56.677 56.400 0.034 0.000 0.936 46 E CB 0.448 30.162 29.700 0.023 0.000 0.926 46 E HN 0.517 nan 8.360 nan 0.000 0.459 47 R N 2.087 122.602 120.500 0.026 0.000 2.211 47 R HA -0.154 4.187 4.340 0.001 0.000 0.240 47 R C 1.159 177.469 176.300 0.016 0.000 1.144 47 R CA 1.272 57.385 56.100 0.021 0.000 0.992 47 R CB -1.054 29.256 30.300 0.017 0.000 0.869 47 R HN 0.823 nan 8.270 nan 0.000 0.462 53 T N 1.522 116.087 114.554 0.018 0.000 2.882 53 T HA 0.513 4.864 4.350 0.001 0.000 0.287 53 T C 1.480 176.192 174.700 0.019 0.000 0.992 53 T CA 0.229 62.339 62.100 0.017 0.000 1.076 53 T CB 1.739 70.616 68.868 0.014 0.000 0.961 53 T HN 0.916 nan 8.240 nan 0.000 0.490 54 K N 1.437 121.847 120.400 0.018 0.000 2.360 54 K HA 0.003 4.323 4.320 0.001 0.000 0.201 54 K C 2.355 178.966 176.600 0.019 0.000 1.046 54 K CA 1.717 58.015 56.287 0.019 0.000 0.945 54 K CB -1.267 31.243 32.500 0.016 0.000 0.750 54 K HN 0.723 nan 8.250 nan 0.000 0.464 55 K N 1.563 121.973 120.400 0.016 0.000 2.098 55 K HA 0.021 4.341 4.320 0.001 0.000 0.203 55 K C 2.388 179.000 176.600 0.020 0.000 1.051 55 K CA 1.368 57.664 56.287 0.015 0.000 0.957 55 K CB -0.332 32.175 32.500 0.011 0.000 0.738 55 K HN 0.620 nan 8.250 nan 0.000 0.447 56 K N 0.568 120.980 120.400 0.021 0.000 2.032 56 K HA -0.132 4.189 4.320 0.001 0.000 0.209 56 K C 2.121 178.744 176.600 0.039 0.000 1.048 56 K CA 1.410 57.713 56.287 0.026 0.000 0.927 56 K CB 0.003 32.516 32.500 0.023 0.000 0.712 56 K HN 0.327 nan 8.250 nan 0.000 0.441 57 E N 0.193 120.417 120.200 0.040 0.000 2.160 57 E HA -0.141 4.209 4.350 0.001 0.000 0.195 57 E C 2.173 178.807 176.600 0.058 0.000 0.991 57 E CA 1.289 57.720 56.400 0.051 0.000 0.810 57 E CB -0.381 29.346 29.700 0.044 0.000 0.742 57 E HN 0.512 nan 8.360 nan 0.000 0.466 58 G N 1.087 109.913 108.800 0.042 0.000 2.421 58 G HA2 -0.163 3.798 3.960 0.001 0.000 0.217 58 G HA3 -0.163 3.798 3.960 0.001 0.000 0.217 58 G C 1.578 176.507 174.900 0.047 0.000 1.143 58 G CA 0.169 45.291 45.100 0.037 0.000 0.784 58 G HN 0.122 nan 8.290 nan 0.000 0.541 59 I N 0.976 121.573 120.570 0.045 0.000 2.163 59 I HA -0.080 4.091 4.170 0.001 0.000 0.240 59 I C 2.988 179.151 176.117 0.078 0.000 1.081 59 I CA 0.644 61.970 61.300 0.044 0.000 1.353 59 I CB -1.118 36.898 38.000 0.027 0.000 1.054 59 I HN 0.019 nan 8.210 nan 0.000 0.407 60 V N 0.833 120.811 119.914 0.106 0.000 2.332 60 V HA -0.299 3.822 4.120 0.001 0.000 0.248 60 V C 2.567 178.793 176.094 0.219 0.000 1.055 60 V CA 2.282 64.694 62.300 0.187 0.000 1.038 60 V CB -1.183 30.740 31.823 0.168 0.000 0.651 60 V HN 0.442 nan 8.190 nan 0.000 0.450 61 T N -0.074 114.584 114.554 0.173 0.000 2.674 61 T HA -0.015 4.336 4.350 0.001 0.000 0.265 61 T C 1.175 176.050 174.700 0.291 0.000 1.039 61 T CA 1.134 63.372 62.100 0.230 0.000 1.150 61 T CB -0.559 68.416 68.868 0.178 0.000 0.864 61 T HN 0.662 nan 8.240 nan 0.000 0.427 65 F N 2.350 122.257 119.950 -0.071 0.000 2.128 65 F HA -0.109 4.419 4.527 0.001 0.000 0.295 65 F C 1.891 177.669 175.800 -0.037 0.000 1.100 65 F CA 1.557 59.386 58.000 -0.285 0.000 1.260 65 F CB -0.047 38.681 39.000 -0.453 0.000 1.009 65 F HN 0.073 nan 8.300 nan 0.000 0.476 66 D N -0.422 120.100 120.400 0.203 0.000 2.149 66 D HA -0.135 4.506 4.640 0.001 0.000 0.198 66 D C 2.217 178.585 176.300 0.113 0.000 0.990 66 D CA 1.744 55.833 54.000 0.149 0.000 0.839 66 D CB -0.704 40.156 40.800 0.100 0.000 0.948 66 D HN 0.196 nan 8.370 nan 0.000 0.460 67 T N 0.080 114.695 114.554 0.101 0.000 2.904 67 T HA 0.014 4.365 4.350 0.001 0.000 0.267 67 T C 1.944 176.681 174.700 0.063 0.000 1.059 67 T CA 1.035 63.180 62.100 0.076 0.000 1.137 67 T CB -0.055 68.884 68.868 0.119 0.000 0.879 67 T HN 0.174 nan 8.240 nan 0.000 0.467 68 A N 2.022 124.899 122.820 0.095 0.000 1.872 68 A HA -0.047 4.274 4.320 0.001 0.000 0.214 68 A C 2.256 179.844 177.584 0.006 0.000 1.187 68 A CA 1.239 53.316 52.037 0.067 0.000 0.614 68 A CB -0.361 18.752 19.000 0.189 0.000 0.826 68 A HN 0.392 nan 8.150 nan 0.000 0.442 69 K N 0.130 120.623 120.400 0.156 0.000 2.020 69 K HA -0.138 4.183 4.320 0.001 0.000 0.212 69 K C 2.416 179.068 176.600 0.087 0.000 1.050 69 K CA 1.783 58.150 56.287 0.134 0.000 0.929 69 K CB -0.307 32.301 32.500 0.180 0.000 0.714 69 K HN 0.448 nan 8.250 nan 0.000 0.443 70 S N 1.313 117.061 115.700 0.081 0.000 2.353 70 S HA -0.143 4.328 4.470 0.001 0.000 0.222 70 S C 2.081 176.678 174.600 -0.005 0.000 1.035 70 S CA 1.352 59.592 58.200 0.066 0.000 1.025 70 S CB -0.359 62.858 63.200 0.030 0.000 0.902 70 S HN 0.201 nan 8.310 nan 0.000 0.440 71 I N 1.592 122.103 120.570 -0.098 0.000 2.099 71 I HA -0.174 3.997 4.170 0.001 0.000 0.239 71 I C 1.872 177.871 176.117 -0.197 0.000 1.066 71 I CA 1.210 62.378 61.300 -0.219 0.000 1.324 71 I CB -0.538 37.300 38.000 -0.269 0.000 1.037 71 I HN 0.192 nan 8.210 nan 0.000 0.401 72 L N -0.290 120.759 121.223 -0.290 0.000 2.651 72 L HA -0.204 4.137 4.340 0.001 0.000 0.236 72 L C 1.395 178.181 176.870 -0.140 0.000 1.173 72 L CA 0.641 55.195 54.840 -0.476 0.000 0.843 72 L CB -0.412 40.852 42.059 -1.326 0.000 0.964 72 L HN 0.368 nan 8.230 nan 0.000 0.454 73 Y N -0.093 120.181 120.300 -0.043 0.000 2.584 73 Y HA 0.333 4.884 4.550 0.001 0.000 0.254 73 Y C 1.409 177.326 175.900 0.029 0.000 1.177 73 Y CA -1.183 56.970 58.100 0.088 0.000 1.216 73 Y CB -0.215 38.336 38.460 0.152 0.000 1.172 73 Y HN -0.026 nan 8.280 nan 0.000 0.529 74 G N -0.289 108.594 108.800 0.138 0.000 2.631 74 G HA2 0.337 4.298 3.960 0.001 0.000 0.271 74 G HA3 0.337 4.298 3.960 0.001 0.000 0.271 74 G C 0.838 175.786 174.900 0.080 0.000 1.302 74 G CA 0.001 45.130 45.100 0.049 0.000 1.002 74 G HN 0.402 nan 8.290 nan 0.000 0.519 75 G N -1.914 106.911 108.800 0.042 0.000 2.468 75 G HA2 0.336 4.297 3.960 0.001 0.000 0.264 75 G HA3 0.336 4.297 3.960 0.001 0.000 0.264 75 G C 1.102 176.036 174.900 0.057 0.000 1.460 75 G CA 0.892 46.021 45.100 0.048 0.000 1.060 75 G HN 0.817 nan 8.290 nan 0.000 0.543 76 D N -1.490 118.938 120.400 0.047 0.000 2.378 76 D HA 0.074 4.715 4.640 0.001 0.000 0.227 76 D C 2.260 178.575 176.300 0.024 0.000 1.012 76 D CA 1.511 55.536 54.000 0.042 0.000 0.905 76 D CB -0.050 40.773 40.800 0.038 0.000 0.895 76 D HN 0.347 nan 8.370 nan 0.000 0.532 77 S N -0.723 114.993 115.700 0.025 0.000 2.395 77 S HA 0.039 4.510 4.470 0.001 0.000 0.225 77 S C 1.085 175.695 174.600 0.015 0.000 1.027 77 S CA 0.497 58.711 58.200 0.023 0.000 0.965 77 S CB -0.160 63.063 63.200 0.039 0.000 0.812 77 S HN 0.355 nan 8.310 nan 0.000 0.482 78 V N 3.483 123.406 119.914 0.016 0.000 2.508 78 V HA 0.226 4.347 4.120 0.001 0.000 0.281 78 V C 0.869 176.886 176.094 -0.128 0.000 1.041 78 V CA -0.115 62.178 62.300 -0.013 0.000 1.016 78 V CB 1.255 33.062 31.823 -0.028 0.000 0.984 78 V HN 0.299 nan 8.190 nan 0.000 0.478 79 K N 3.028 123.231 120.400 -0.328 0.000 2.287 79 K HA 0.393 4.714 4.320 0.001 0.000 0.199 79 K C 0.750 176.982 176.600 -0.613 0.000 1.061 79 K CA 0.948 56.936 56.287 -0.499 0.000 0.976 79 K CB 0.833 32.882 32.500 -0.752 0.000 0.898 79 K HN 0.877 nan 8.250 nan 0.000 0.492 80 G N 0.269 108.600 108.800 -0.782 0.000 2.320 80 G HA2 0.347 4.308 3.960 0.001 0.000 0.296 80 G HA3 0.347 4.308 3.960 0.001 0.000 0.296 80 G C -1.666 173.246 174.900 0.020 0.000 1.306 80 G CA -0.326 44.582 45.100 -0.321 0.000 0.836 80 G HN -0.001 nan 8.290 nan 0.000 0.517 81 V N -2.237 117.778 119.914 0.168 0.000 2.914 81 V HA 0.898 5.019 4.120 0.001 0.000 0.314 81 V C -0.787 175.394 176.094 0.145 0.000 1.084 81 V CA -1.236 61.171 62.300 0.178 0.000 0.963 81 V CB 1.685 33.513 31.823 0.008 0.000 1.025 81 V HN 0.728 nan 8.190 nan 0.000 0.432 82 I N 4.115 124.735 120.570 0.084 0.000 2.404 82 I HA 0.489 4.659 4.170 0.001 0.000 0.293 82 I C -0.309 175.726 176.117 -0.136 0.000 0.992 82 I CA -0.458 60.833 61.300 -0.015 0.000 1.149 82 I CB 1.795 39.798 38.000 0.004 0.000 1.315 82 I HN 0.446 nan 8.210 nan 0.000 0.446 83 I N 5.534 125.945 120.570 -0.266 0.000 2.377 83 I HA 0.132 4.302 4.170 0.001 0.000 0.282 83 I C 0.873 176.831 176.117 -0.264 0.000 1.091 83 I CA -0.148 60.916 61.300 -0.393 0.000 1.207 83 I CB 0.338 37.869 38.000 -0.781 0.000 1.429 83 I HN 0.631 nan 8.210 nan 0.000 0.491 84 S N 2.241 117.832 115.700 -0.182 0.000 2.967 84 S HA 0.156 4.627 4.470 0.001 0.000 0.254 84 S C 0.250 174.750 174.600 -0.166 0.000 1.089 84 S CA -0.599 57.517 58.200 -0.140 0.000 1.183 84 S CB -0.449 62.691 63.200 -0.101 0.000 0.848 84 S HN 0.434 nan 8.310 nan 0.000 0.477 85 D N 1.970 122.261 120.400 -0.182 0.000 2.506 85 D HA 0.258 4.899 4.640 0.001 0.000 0.272 85 D C 1.726 177.940 176.300 -0.144 0.000 1.214 85 D CA -0.109 53.802 54.000 -0.148 0.000 1.067 85 D CB 0.632 41.359 40.800 -0.122 0.000 1.117 85 D HN 0.334 nan 8.370 nan 0.000 0.578 86 T N -2.317 112.172 114.554 -0.109 0.000 2.821 86 T HA -0.149 4.202 4.350 0.001 0.000 0.267 86 T C 0.675 175.294 174.700 -0.135 0.000 1.046 86 T CA 0.426 62.462 62.100 -0.106 0.000 1.139 86 T CB -0.236 68.596 68.868 -0.060 0.000 0.871 86 T HN 0.387 nan 8.240 nan 0.000 0.454 87 N N 0.915 119.551 118.700 -0.108 0.000 2.727 87 N HA -0.127 4.614 4.740 0.001 0.000 0.249 87 N C 0.285 175.720 175.510 -0.124 0.000 1.048 87 N CA 0.570 53.555 53.050 -0.109 0.000 0.714 87 N CB -1.532 36.831 38.487 -0.208 0.000 0.959 87 N HN 0.523 nan 8.380 nan 0.000 0.544 88 L N -0.977 120.203 121.223 -0.072 0.000 2.585 88 L HA 0.094 4.435 4.340 0.001 0.000 0.226 88 L C 1.130 178.007 176.870 0.012 0.000 1.113 88 L CA 0.078 54.886 54.840 -0.054 0.000 0.876 88 L CB 0.031 42.069 42.059 -0.035 0.000 1.072 88 L HN 0.164 nan 8.230 nan 0.000 0.468 89 N N 1.558 120.278 118.700 0.033 0.000 2.406 89 N HA 0.088 4.829 4.740 0.001 0.000 0.251 89 N C -1.654 173.908 175.510 0.086 0.000 1.069 89 N CA -1.558 51.528 53.050 0.060 0.000 0.947 89 N CB 1.578 40.102 38.487 0.063 0.000 1.111 89 N HN -0.087 nan 8.380 nan 0.000 0.497 90 P HA -0.185 nan 4.420 nan 0.000 0.216 90 P C 1.064 178.438 177.300 0.123 0.000 1.153 90 P CA 1.802 64.975 63.100 0.121 0.000 0.858 90 P CB 0.188 31.952 31.700 0.107 0.000 0.789 91 E N 0.587 120.847 120.200 0.100 0.000 2.110 91 E HA -0.218 4.133 4.350 0.001 0.000 0.193 91 E C 2.159 178.830 176.600 0.119 0.000 0.988 91 E CA 1.520 57.977 56.400 0.095 0.000 0.804 91 E CB -1.057 28.684 29.700 0.069 0.000 0.745 91 E HN 0.063 nan 8.360 nan 0.000 0.458 92 R N 0.112 120.692 120.500 0.134 0.000 2.115 92 R HA 0.111 4.451 4.340 0.001 0.000 0.226 92 R C 2.286 178.757 176.300 0.284 0.000 1.100 92 R CA 1.472 57.679 56.100 0.178 0.000 0.980 92 R CB -0.477 29.930 30.300 0.177 0.000 0.875 92 R HN 0.423 nan 8.270 nan 0.000 0.445 93 R N -0.495 120.160 120.500 0.257 0.000 2.075 93 R HA -0.077 4.264 4.340 0.001 0.000 0.232 93 R C 2.046 178.546 176.300 0.334 0.000 1.126 93 R CA 1.460 57.746 56.100 0.309 0.000 0.963 93 R CB -0.495 29.947 30.300 0.236 0.000 0.858 93 R HN 0.181 nan 8.270 nan 0.000 0.435 94 L N 0.319 121.689 121.223 0.244 0.000 2.046 94 L HA -0.062 4.278 4.340 0.001 0.000 0.208 94 L C 2.094 179.099 176.870 0.226 0.000 1.077 94 L CA 2.067 57.034 54.840 0.212 0.000 0.747 94 L CB -0.677 41.469 42.059 0.146 0.000 0.896 94 L HN 0.183 nan 8.230 nan 0.000 0.432 95 A N -1.400 121.536 122.820 0.194 0.000 1.978 95 A HA -0.260 4.061 4.320 0.001 0.000 0.220 95 A C 2.076 179.804 177.584 0.240 0.000 1.170 95 A CA 1.903 54.029 52.037 0.148 0.000 0.636 95 A CB -1.297 17.741 19.000 0.062 0.000 0.810 95 A HN 0.690 nan 8.150 nan 0.000 0.448 96 W N -0.606 120.883 121.300 0.315 0.000 2.418 96 W HA 0.016 4.676 4.660 0.001 0.000 0.292 96 W C 2.352 179.112 176.519 0.402 0.000 1.213 96 W CA 1.148 58.689 57.345 0.325 0.000 1.283 96 W CB 0.060 29.609 29.460 0.149 0.000 1.119 96 W HN 0.429 nan 8.180 nan 0.000 0.542 97 E N -0.402 120.109 120.200 0.518 0.000 2.072 97 E HA -0.188 4.163 4.350 0.001 0.000 0.190 97 E C 2.240 179.036 176.600 0.327 0.000 0.982 97 E CA 1.973 58.607 56.400 0.391 0.000 0.803 97 E CB -0.086 29.783 29.700 0.281 0.000 0.755 97 E HN 0.188 nan 8.360 nan 0.000 0.453 98 T N -1.345 113.382 114.554 0.288 0.000 2.995 98 T HA -0.131 4.220 4.350 0.001 0.000 0.269 98 T C 1.676 176.536 174.700 0.266 0.000 1.091 98 T CA 0.629 62.854 62.100 0.209 0.000 1.128 98 T CB -0.369 68.585 68.868 0.144 0.000 0.891 98 T HN 0.231 nan 8.240 nan 0.000 0.492 99 F N 2.543 122.639 119.950 0.243 0.000 2.163 99 F HA 0.309 4.837 4.527 0.001 0.000 0.297 99 F C 2.484 178.549 175.800 0.442 0.000 1.094 99 F CA 0.805 59.007 58.000 0.337 0.000 1.290 99 F CB -0.626 38.607 39.000 0.388 0.000 1.017 99 F HN 0.232 nan 8.300 nan 0.000 0.483 100 A N 0.518 123.627 122.820 0.483 0.000 2.014 100 A HA -0.014 4.306 4.320 0.001 0.000 0.218 100 A C 2.243 179.901 177.584 0.124 0.000 1.163 100 A CA 1.796 54.056 52.037 0.372 0.000 0.652 100 A CB -1.163 18.162 19.000 0.542 0.000 0.808 100 A HN 0.446 nan 8.150 nan 0.000 0.449 101 K N 0.963 121.424 120.400 0.102 0.000 2.062 101 K HA -0.123 4.197 4.320 0.001 0.000 0.205 101 K C 1.742 178.274 176.600 -0.114 0.000 1.051 101 K CA 1.664 57.957 56.287 0.010 0.000 0.941 101 K CB -0.922 31.601 32.500 0.038 0.000 0.719 101 K HN 0.892 nan 8.250 nan 0.000 0.440 102 E N -1.515 118.591 120.200 -0.156 0.000 2.274 102 E HA -0.137 4.214 4.350 0.001 0.000 0.194 102 E C 1.310 177.569 176.600 -0.570 0.000 0.996 102 E CA 1.073 57.279 56.400 -0.324 0.000 0.840 102 E CB -0.261 29.234 29.700 -0.342 0.000 0.772 102 E HN 0.724 nan 8.360 nan 0.000 0.491 103 Y N 0.275 120.201 120.300 -0.625 0.000 2.458 103 Y HA 0.323 4.873 4.550 0.001 0.000 0.256 103 Y C 1.346 176.533 175.900 -1.189 0.000 1.159 103 Y CA 0.268 57.740 58.100 -1.046 0.000 1.261 103 Y CB 1.295 38.700 38.460 -1.759 0.000 1.119 103 Y HN 0.220 nan 8.280 nan 0.000 0.524 104 G N -0.607 107.839 108.800 -0.589 0.000 2.182 104 G HA2 -0.234 3.727 3.960 0.001 0.000 0.248 104 G HA3 -0.234 3.727 3.960 0.001 0.000 0.248 104 G C -0.370 174.347 174.900 -0.305 0.000 1.042 104 G CA -0.238 44.618 45.100 -0.407 0.000 0.775 104 G HN 0.191 nan 8.290 nan 0.000 0.501 105 W N 0.248 121.567 121.300 0.031 0.000 2.647 105 W HA 0.638 5.299 4.660 0.001 0.000 0.353 105 W C 0.628 177.204 176.519 0.094 0.000 1.080 105 W CA -1.375 56.005 57.345 0.059 0.000 1.208 105 W CB 1.198 30.701 29.460 0.072 0.000 1.396 105 W HN 0.371 nan 8.180 nan 0.000 0.573 106 K N -0.009 120.596 120.400 0.342 0.000 2.110 106 K HA 0.685 5.005 4.320 0.001 0.000 0.263 106 K C -1.137 175.609 176.600 0.244 0.000 0.975 106 K CA -0.663 55.766 56.287 0.238 0.000 0.895 106 K CB 1.751 34.357 32.500 0.177 0.000 1.060 106 K HN 0.134 nan 8.250 nan 0.000 0.448 107 V N 2.983 123.024 119.914 0.212 0.000 2.370 107 V HA 0.244 4.364 4.120 0.001 0.000 0.283 107 V C -0.479 175.703 176.094 0.147 0.000 1.023 107 V CA -0.585 61.840 62.300 0.209 0.000 0.857 107 V CB 1.062 33.038 31.823 0.256 0.000 0.985 107 V HN 0.850 nan 8.190 nan 0.000 0.443 108 E N 2.949 123.238 120.200 0.150 0.000 2.263 108 E HA 0.559 4.910 4.350 0.001 0.000 0.264 108 E C -1.125 175.606 176.600 0.218 0.000 0.923 108 E CA -0.837 55.631 56.400 0.112 0.000 0.802 108 E CB 2.411 32.156 29.700 0.074 0.000 1.228 108 E HN 0.710 nan 8.360 nan 0.000 0.417 109 H N 0.790 119.830 119.070 -0.050 0.000 2.495 109 H HA 0.330 4.887 4.556 0.001 0.000 0.348 109 H C -0.752 174.449 175.328 -0.211 0.000 1.113 109 H CA -1.013 54.978 56.048 -0.095 0.000 1.195 109 H CB 1.925 31.688 29.762 0.002 0.000 1.521 109 H HN 0.051 nan 8.280 nan 0.000 0.509 110 K N 3.059 123.311 120.400 -0.246 0.000 2.521 110 K HA 0.233 4.553 4.320 0.001 0.000 0.248 110 K C -1.552 174.661 176.600 -0.645 0.000 0.978 110 K CA -0.509 55.425 56.287 -0.588 0.000 0.947 110 K CB 0.495 32.411 32.500 -0.973 0.000 1.165 110 K HN 0.277 nan 8.250 nan 0.000 0.445 111 V N 4.932 124.497 119.914 -0.581 0.000 2.546 111 V HA 0.441 4.562 4.120 0.001 0.000 0.284 111 V C -0.383 175.265 176.094 -0.742 0.000 1.050 111 V CA -0.370 61.666 62.300 -0.439 0.000 0.981 111 V CB 0.536 32.282 31.823 -0.130 0.000 0.990 111 V HN 0.544 nan 8.190 nan 0.000 0.474 112 F N 1.985 121.832 119.950 -0.171 0.000 2.550 112 F HA 0.320 4.848 4.527 0.001 0.000 0.348 112 F C 0.154 175.925 175.800 -0.048 0.000 1.219 112 F CA -0.935 56.991 58.000 -0.124 0.000 1.203 112 F CB 0.762 39.681 39.000 -0.134 0.000 1.436 112 F HN 0.468 nan 8.300 nan 0.000 0.541 113 D N 2.511 122.948 120.400 0.061 0.000 2.435 113 D HA 0.283 4.924 4.640 0.001 0.000 0.230 113 D C -0.589 175.783 176.300 0.121 0.000 1.215 113 D CA 0.214 54.276 54.000 0.103 0.000 0.947 113 D CB 0.668 41.512 40.800 0.074 0.000 1.048 113 D HN 0.102 nan 8.370 nan 0.000 0.512 114 V N 5.329 125.334 119.914 0.152 0.000 2.472 114 V HA 0.399 4.520 4.120 0.001 0.000 0.290 114 V C -1.800 174.379 176.094 0.142 0.000 1.037 114 V CA -1.783 60.586 62.300 0.115 0.000 0.908 114 V CB 1.577 33.446 31.823 0.077 0.000 0.985 114 V HN 0.536 nan 8.190 nan 0.000 0.454 115 P HA -0.037 nan 4.420 nan 0.000 0.268 115 P C 0.675 177.964 177.300 -0.019 0.000 1.204 115 P CA -0.060 63.091 63.100 0.085 0.000 0.768 115 P CB 0.469 32.199 31.700 0.049 0.000 0.842 116 W N 3.385 124.465 121.300 -0.366 0.000 2.290 116 W HA -0.301 4.360 4.660 0.002 0.000 0.318 116 W C 1.608 177.952 176.519 -0.293 0.000 1.248 116 W CA 2.580 59.573 57.345 -0.586 0.000 1.263 116 W CB -1.000 27.994 29.460 -0.777 0.000 1.147 116 W HN 0.296 nan 8.180 nan 0.000 0.494 117 T N 0.592 115.031 114.554 -0.192 0.000 2.803 117 T HA -0.216 4.135 4.350 0.001 0.000 0.269 117 T C 1.680 176.220 174.700 -0.266 0.000 1.052 117 T CA 1.876 63.827 62.100 -0.247 0.000 1.136 117 T CB -0.290 68.529 68.868 -0.082 0.000 0.864 117 T HN 0.104 nan 8.240 nan 0.000 0.467 118 E N 0.498 120.581 120.200 -0.194 0.000 2.112 118 E HA 0.052 4.403 4.350 0.001 0.000 0.190 118 E C 2.321 178.794 176.600 -0.213 0.000 0.979 118 E CA 0.485 56.792 56.400 -0.154 0.000 0.814 118 E CB -0.289 29.363 29.700 -0.079 0.000 0.762 118 E HN 0.514 nan 8.360 nan 0.000 0.460 119 L N 0.106 121.155 121.223 -0.290 0.000 2.017 119 L HA -0.186 4.155 4.340 0.001 0.000 0.208 119 L C 2.545 179.162 176.870 -0.423 0.000 1.073 119 L CA 0.915 55.563 54.840 -0.320 0.000 0.745 119 L CB -0.582 41.269 42.059 -0.346 0.000 0.894 119 L HN 0.006 nan 8.230 nan 0.000 0.432 120 V N 0.126 119.643 119.914 -0.662 0.000 2.255 120 V HA -0.309 3.812 4.120 0.001 0.000 0.247 120 V C 2.578 178.480 176.094 -0.320 0.000 1.051 120 V CA 2.063 64.015 62.300 -0.581 0.000 1.018 120 V CB -0.573 30.828 31.823 -0.704 0.000 0.641 120 V HN 0.407 nan 8.190 nan 0.000 0.445 121 K N 0.987 121.226 120.400 -0.269 0.000 2.001 121 K HA -0.216 4.104 4.320 0.001 0.000 0.214 121 K C 2.198 178.715 176.600 -0.139 0.000 1.050 121 K CA 1.902 58.088 56.287 -0.168 0.000 0.934 121 K CB -0.550 31.868 32.500 -0.136 0.000 0.718 121 K HN 0.384 nan 8.250 nan 0.000 0.443 122 R N 0.289 120.704 120.500 -0.142 0.000 2.081 122 R HA -0.084 4.257 4.340 0.001 0.000 0.235 122 R C 2.411 178.645 176.300 -0.109 0.000 1.131 122 R CA 1.512 57.546 56.100 -0.109 0.000 0.960 122 R CB -0.641 29.599 30.300 -0.100 0.000 0.856 122 R HN 0.482 nan 8.270 nan 0.000 0.436 123 N N 0.845 119.461 118.700 -0.141 0.000 2.166 123 N HA -0.156 4.585 4.740 0.001 0.000 0.186 123 N C 1.543 176.994 175.510 -0.099 0.000 1.019 123 N CA 1.683 54.659 53.050 -0.123 0.000 0.856 123 N CB 0.055 38.447 38.487 -0.158 0.000 0.993 123 N HN 0.211 nan 8.380 nan 0.000 0.426 124 S N -0.337 115.299 115.700 -0.107 0.000 2.474 124 S HA 0.006 4.477 4.470 0.001 0.000 0.235 124 S C 1.453 176.017 174.600 -0.060 0.000 0.997 124 S CA 0.621 58.774 58.200 -0.079 0.000 0.949 124 S CB 0.004 63.156 63.200 -0.081 0.000 0.766 124 S HN 0.307 nan 8.310 nan 0.000 0.517 125 K N -0.065 120.298 120.400 -0.062 0.000 2.355 125 K HA 0.314 4.635 4.320 0.001 0.000 0.198 125 K C 1.602 178.175 176.600 -0.045 0.000 1.039 125 K CA -0.417 55.841 56.287 -0.049 0.000 1.075 125 K CB 0.156 32.627 32.500 -0.048 0.000 0.870 125 K HN 0.033 nan 8.250 nan 0.000 0.540 126 R N 1.123 121.593 120.500 -0.051 0.000 2.303 126 R HA -0.051 4.290 4.340 0.001 0.000 0.225 126 R C 1.088 177.366 176.300 -0.036 0.000 1.114 126 R CA 1.104 57.176 56.100 -0.046 0.000 1.007 126 R CB -0.829 29.440 30.300 -0.051 0.000 0.861 126 R HN 0.451 nan 8.270 nan 0.000 0.471 127 G N -0.353 108.428 108.800 -0.032 0.000 2.550 127 G HA2 -0.437 3.524 3.960 0.001 0.000 0.277 127 G HA3 -0.437 3.524 3.960 0.001 0.000 0.277 127 G C 0.812 175.700 174.900 -0.021 0.000 1.190 127 G CA 0.720 45.805 45.100 -0.025 0.000 0.971 127 G HN 0.273 nan 8.290 nan 0.000 0.559 128 T N 0.761 115.305 114.554 -0.017 0.000 3.025 128 T HA 0.023 4.374 4.350 0.001 0.000 0.270 128 T C 1.867 176.560 174.700 -0.011 0.000 1.126 128 T CA 2.153 64.246 62.100 -0.011 0.000 1.105 128 T CB -0.389 68.475 68.868 -0.007 0.000 0.884 128 T HN 0.473 nan 8.240 nan 0.000 0.522 129 K N 0.786 121.175 120.400 -0.018 0.000 2.374 129 K HA 0.385 4.706 4.320 0.001 0.000 0.196 129 K C 0.770 177.355 176.600 -0.025 0.000 1.023 129 K CA -0.197 56.078 56.287 -0.020 0.000 1.103 129 K CB 0.445 32.930 32.500 -0.026 0.000 0.848 129 K HN 0.325 nan 8.250 nan 0.000 0.528 130 A N 1.506 124.310 122.820 -0.026 0.000 2.483 130 A HA 0.211 4.532 4.320 0.001 0.000 0.238 130 A C 0.061 177.632 177.584 -0.023 0.000 1.070 130 A CA -0.085 51.932 52.037 -0.032 0.000 0.770 130 A CB 0.566 19.546 19.000 -0.033 0.000 1.008 130 A HN 0.032 nan 8.150 nan 0.000 0.497 131 V N 3.874 123.772 119.914 -0.026 0.000 2.667 131 V HA 0.467 4.587 4.120 0.001 0.000 0.308 131 V C -2.015 174.076 176.094 -0.004 0.000 1.048 131 V CA -1.761 60.533 62.300 -0.010 0.000 0.928 131 V CB 1.992 33.811 31.823 -0.006 0.000 1.004 131 V HN 0.909 nan 8.190 nan 0.000 0.444 132 P HA 0.095 nan 4.420 nan 0.000 0.267 132 P C 1.034 178.357 177.300 0.038 0.000 1.200 132 P CA 0.260 63.373 63.100 0.021 0.000 0.772 132 P CB 0.870 32.586 31.700 0.028 0.000 0.855 133 I N 1.881 122.477 120.570 0.044 0.000 2.264 133 I HA -0.276 3.895 4.170 0.001 0.000 0.248 133 I C 1.863 178.066 176.117 0.142 0.000 1.111 133 I CA 1.893 63.243 61.300 0.084 0.000 1.382 133 I CB -0.186 37.865 38.000 0.086 0.000 1.060 133 I HN 0.432 nan 8.210 nan 0.000 0.418 134 D N 0.494 120.957 120.400 0.104 0.000 2.178 134 D HA -0.185 4.455 4.640 0.001 0.000 0.202 134 D C 2.057 178.422 176.300 0.108 0.000 0.974 134 D CA 1.815 55.877 54.000 0.104 0.000 0.841 134 D CB -0.732 40.110 40.800 0.070 0.000 0.953 134 D HN 0.453 nan 8.370 nan 0.000 0.478 135 V N -0.667 119.301 119.914 0.091 0.000 2.591 135 V HA -0.085 4.036 4.120 0.001 0.000 0.249 135 V C 2.569 178.736 176.094 0.123 0.000 1.053 135 V CA 0.722 63.074 62.300 0.087 0.000 1.068 135 V CB -0.843 31.015 31.823 0.058 0.000 0.689 135 V HN 0.109 nan 8.190 nan 0.000 0.462 136 L N 1.325 122.635 121.223 0.144 0.000 2.056 136 L HA -0.049 4.292 4.340 0.001 0.000 0.207 136 L C 2.821 179.933 176.870 0.404 0.000 1.078 136 L CA 2.597 57.554 54.840 0.196 0.000 0.749 136 L CB -0.795 41.320 42.059 0.093 0.000 0.901 136 L HN 0.508 nan 8.230 nan 0.000 0.433 137 R N -0.659 120.106 120.500 0.442 0.000 2.120 137 R HA -0.068 4.273 4.340 0.001 0.000 0.234 137 R C 1.520 177.943 176.300 0.206 0.000 1.123 137 R CA 0.977 57.289 56.100 0.353 0.000 0.975 137 R CB -0.344 30.061 30.300 0.175 0.000 0.866 137 R HN 0.443 nan 8.270 nan 0.000 0.446 141 K N 1.249 121.654 120.400 0.007 0.000 2.057 141 K HA 0.027 4.348 4.320 0.001 0.000 0.206 141 K C 0.714 177.274 176.600 -0.066 0.000 1.050 141 K CA 1.403 57.652 56.287 -0.065 0.000 0.935 141 K CB -0.092 32.409 32.500 0.002 0.000 0.715 141 K HN 0.198 nan 8.250 nan 0.000 0.439 145 E N 0.528 120.714 120.200 -0.024 0.000 2.107 145 E HA -0.175 4.176 4.350 0.001 0.000 0.191 145 E C 1.230 177.853 176.600 0.038 0.000 0.982 145 E CA 1.380 57.785 56.400 0.008 0.000 0.809 145 E CB -0.015 29.699 29.700 0.024 0.000 0.756 145 E HN 0.248 nan 8.360 nan 0.000 0.459 146 Y N 1.555 121.832 120.300 -0.037 0.000 2.145 146 Y HA -0.171 4.380 4.550 0.001 0.000 0.286 146 Y C 1.836 177.724 175.900 -0.020 0.000 1.145 146 Y CA 1.398 59.489 58.100 -0.014 0.000 1.148 146 Y CB -0.133 38.321 38.460 -0.011 0.000 0.981 146 Y HN -0.076 nan 8.280 nan 0.000 0.507 147 L N -0.113 121.093 121.223 -0.028 0.000 2.465 147 L HA 0.077 4.417 4.340 0.001 0.000 0.224 147 L C 1.699 178.487 176.870 -0.137 0.000 1.145 147 L CA 0.812 55.584 54.840 -0.115 0.000 0.834 147 L CB -0.884 41.170 42.059 -0.007 0.000 0.944 147 L HN 0.534 nan 8.230 nan 0.000 0.451 148 G N 0.735 109.468 108.800 -0.112 0.000 2.198 148 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 148 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 148 G C 0.154 175.001 174.900 -0.089 0.000 1.042 148 G CA -0.196 44.844 45.100 -0.100 0.000 0.791 148 G HN 0.221 nan 8.290 nan 0.000 0.502 149 L N 1.286 122.467 121.223 -0.070 0.000 2.439 149 L HA 0.356 4.696 4.340 0.001 0.000 0.269 149 L C -0.677 176.159 176.870 -0.057 0.000 1.179 149 L CA -1.635 53.166 54.840 -0.064 0.000 0.828 149 L CB 0.366 42.406 42.059 -0.032 0.000 1.106 149 L HN 0.109 nan 8.230 nan 0.000 0.467 150 P HA 0.138 nan 4.420 nan 0.000 0.271 150 P C -1.068 176.335 177.300 0.172 0.000 1.218 150 P CA -0.186 62.847 63.100 -0.112 0.000 0.780 150 P CB 1.454 32.805 31.700 -0.583 0.000 0.901 151 V N 3.864 123.913 119.914 0.226 0.000 2.531 151 V HA 0.197 4.318 4.120 0.001 0.000 0.301 151 V C -0.236 176.142 176.094 0.473 0.000 1.034 151 V CA -0.895 61.605 62.300 0.333 0.000 0.865 151 V CB 1.530 33.454 31.823 0.169 0.000 0.995 151 V HN 0.529 nan 8.190 nan 0.000 0.424 152 Y N 3.953 124.520 120.300 0.445 0.000 2.336 152 Y HA 0.272 4.823 4.550 0.003 0.000 0.331 152 Y C 0.913 176.943 175.900 0.218 0.000 1.211 152 Y CA 0.568 58.913 58.100 0.408 0.000 1.346 152 Y CB 0.841 39.486 38.460 0.309 0.000 1.271 152 Y HN 0.756 nan 8.280 nan 0.000 0.538 153 N N 2.565 121.008 118.700 -0.428 0.000 2.390 153 N HA 0.273 5.014 4.740 0.001 0.000 0.259 153 N C -0.893 174.299 175.510 -0.530 0.000 1.395 153 N CA 0.697 53.544 53.050 -0.338 0.000 0.852 153 N CB 0.586 38.999 38.487 -0.124 0.000 1.371 153 N HN 1.063 nan 8.380 nan 0.000 0.491 154 G N -0.369 107.691 108.800 -1.234 0.000 2.662 154 G HA2 -0.115 3.846 3.960 0.001 0.000 0.686 154 G HA3 -0.115 3.846 3.960 0.001 0.000 0.686 154 G C -0.962 173.740 174.900 -0.332 0.000 1.271 154 G CA -0.464 44.237 45.100 -0.664 0.000 0.816 154 G HN 0.136 nan 8.290 nan 0.000 0.608 155 T N 3.414 117.971 114.554 0.004 0.000 3.064 155 T HA 0.577 4.928 4.350 0.001 0.000 0.367 155 T C -2.378 172.346 174.700 0.039 0.000 1.202 155 T CA -0.659 61.484 62.100 0.072 0.000 1.133 155 T CB 1.769 70.739 68.868 0.171 0.000 1.074 155 T HN 0.498 nan 8.240 nan 0.000 0.519 156 P HA 0.269 nan 4.420 nan 0.000 0.267 156 P C 1.170 178.474 177.300 0.007 0.000 1.200 156 P CA 0.827 63.929 63.100 0.003 0.000 0.772 156 P CB 0.388 32.083 31.700 -0.008 0.000 0.855 157 G N 0.113 108.916 108.800 0.006 0.000 2.184 157 G HA2 -0.243 3.718 3.960 0.001 0.000 0.264 157 G HA3 -0.243 3.718 3.960 0.001 0.000 0.264 157 G C 0.181 175.085 174.900 0.006 0.000 0.975 157 G CA 0.308 45.410 45.100 0.003 0.000 0.642 157 G HN 0.533 nan 8.290 nan 0.000 0.536 158 K N 0.927 121.339 120.400 0.019 0.000 2.203 158 K HA 0.637 4.958 4.320 0.001 0.000 0.251 158 K C -2.109 174.529 176.600 0.063 0.000 0.944 158 K CA -2.306 53.996 56.287 0.025 0.000 0.829 158 K CB 1.808 34.320 32.500 0.019 0.000 1.125 158 K HN 0.047 nan 8.250 nan 0.000 0.430 159 P HA 0.043 nan 4.420 nan 0.000 0.268 159 P C -0.921 176.485 177.300 0.177 0.000 1.205 159 P CA -0.048 63.124 63.100 0.121 0.000 0.771 159 P CB 0.548 32.345 31.700 0.162 0.000 0.858 160 K N 1.341 121.778 120.400 0.061 0.000 2.326 160 K HA 0.562 4.883 4.320 0.001 0.000 0.275 160 K C 0.157 176.834 176.600 0.129 0.000 1.018 160 K CA -0.242 56.079 56.287 0.056 0.000 0.962 160 K CB 0.684 33.100 32.500 -0.140 0.000 0.953 160 K HN 0.582 nan 8.250 nan 0.000 0.475 161 A N 1.772 124.694 122.820 0.170 0.000 2.594 161 A HA 0.621 4.942 4.320 0.001 0.000 0.291 161 A C -1.341 176.199 177.584 -0.073 0.000 1.105 161 A CA -0.754 51.316 52.037 0.055 0.000 0.694 161 A CB 1.558 20.422 19.000 -0.225 0.000 1.291 161 A HN 0.356 nan 8.150 nan 0.000 0.410 162 V N 1.424 121.215 119.914 -0.205 0.000 2.604 162 V HA 0.464 4.585 4.120 0.001 0.000 0.305 162 V C -0.441 175.487 176.094 -0.275 0.000 1.043 162 V CA -0.283 61.768 62.300 -0.415 0.000 0.888 162 V CB 1.547 32.984 31.823 -0.643 0.000 0.995 162 V HN 0.701 nan 8.190 nan 0.000 0.429 163 I N 4.287 124.596 120.570 -0.434 0.000 2.353 163 I HA 0.469 4.640 4.170 0.001 0.000 0.293 163 I C -0.978 174.935 176.117 -0.341 0.000 0.992 163 I CA -0.107 60.999 61.300 -0.322 0.000 1.268 163 I CB 1.191 38.893 38.000 -0.495 0.000 1.387 163 I HN 0.418 nan 8.210 nan 0.000 0.478 164 F N 3.654 123.500 119.950 -0.174 0.000 2.507 164 F HA 0.310 4.838 4.527 0.001 0.000 0.325 164 F C 0.194 175.991 175.800 -0.005 0.000 1.116 164 F CA -0.669 57.279 58.000 -0.086 0.000 0.930 164 F CB 1.584 40.558 39.000 -0.044 0.000 1.146 164 F HN 0.397 nan 8.300 nan 0.000 0.447 165 D N 1.252 121.764 120.400 0.187 0.000 2.388 165 D HA 0.498 5.139 4.640 0.001 0.000 0.254 165 D C 0.318 176.719 176.300 0.169 0.000 1.111 165 D CA -0.305 53.797 54.000 0.170 0.000 0.993 165 D CB 1.685 42.578 40.800 0.155 0.000 1.118 165 D HN 0.209 nan 8.370 nan 0.000 0.502 166 V N 0.127 120.106 119.914 0.107 0.000 2.695 166 V HA 0.072 4.193 4.120 0.001 0.000 0.230 166 V C 0.292 176.379 176.094 -0.012 0.000 1.110 166 V CA 0.318 62.648 62.300 0.049 0.000 1.159 166 V CB -0.469 31.344 31.823 -0.017 0.000 0.875 166 V HN 0.581 nan 8.190 nan 0.000 0.502 167 D N 1.025 121.407 120.400 -0.031 0.000 2.502 167 D HA 0.277 4.918 4.640 0.001 0.000 0.249 167 D C 1.239 177.568 176.300 0.050 0.000 1.188 167 D CA 1.632 55.611 54.000 -0.034 0.000 0.890 167 D CB 0.739 41.534 40.800 -0.008 0.000 1.140 167 D HN 0.630 nan 8.370 nan 0.000 0.505 168 G N 2.552 111.368 108.800 0.028 0.000 2.267 168 G HA2 -0.347 3.614 3.960 0.001 0.000 0.257 168 G HA3 -0.347 3.614 3.960 0.001 0.000 0.257 168 G C 1.143 176.105 174.900 0.103 0.000 0.998 168 G CA 0.832 45.984 45.100 0.086 0.000 0.620 168 G HN 0.547 nan 8.290 nan 0.000 0.529 169 T N 0.075 114.693 114.554 0.107 0.000 3.348 169 T HA 0.333 4.684 4.350 0.001 0.000 0.233 169 T C 2.331 177.142 174.700 0.185 0.000 0.960 169 T CA 0.945 63.135 62.100 0.149 0.000 1.343 169 T CB -0.136 68.831 68.868 0.165 0.000 1.068 169 T HN 0.135 nan 8.240 nan 0.000 0.410 170 L N 0.696 122.042 121.223 0.205 0.000 2.179 170 L HA 0.347 4.688 4.340 0.001 0.000 0.208 170 L C 1.092 178.140 176.870 0.296 0.000 1.096 170 L CA 0.185 55.187 54.840 0.271 0.000 0.779 170 L CB -0.195 42.056 42.059 0.320 0.000 0.922 170 L HN 0.211 nan 8.230 nan 0.000 0.443 171 A N -0.855 122.008 122.820 0.072 0.000 2.384 171 A HA 0.639 4.960 4.320 0.001 0.000 0.312 171 A C -0.499 177.059 177.584 -0.044 0.000 1.113 171 A CA -0.683 51.310 52.037 -0.072 0.000 0.779 171 A CB 1.521 20.088 19.000 -0.721 0.000 1.307 171 A HN -0.170 nan 8.150 nan 0.000 0.436 175 G N 0.743 109.526 108.800 -0.027 0.000 2.314 175 G HA2 -0.227 3.734 3.960 0.001 0.000 0.292 175 G HA3 -0.227 3.734 3.960 0.001 0.000 0.292 175 G C 0.835 175.715 174.900 -0.034 0.000 1.059 175 G CA 1.252 46.335 45.100 -0.028 0.000 0.982 175 G HN 1.404 nan 8.290 nan 0.000 0.505 176 R N -0.220 120.251 120.500 -0.049 0.000 1.889 176 R HA 0.712 5.053 4.340 0.001 0.000 0.134 176 R C 0.819 177.082 176.300 -0.062 0.000 2.065 176 R CA 0.819 56.888 56.100 -0.052 0.000 1.705 176 R CB 0.241 30.504 30.300 -0.062 0.000 1.387 176 R HN 1.751 nan 8.270 nan 0.000 0.484 177 G N 1.455 110.206 108.800 -0.082 0.000 2.226 177 G HA2 0.209 4.170 3.960 0.001 0.000 0.257 177 G HA3 0.209 4.170 3.960 0.001 0.000 0.257 177 G C -3.113 171.728 174.900 -0.099 0.000 1.732 177 G CA -1.061 43.987 45.100 -0.087 0.000 0.914 177 G HN 0.165 nan 8.290 nan 0.000 0.742 178 P HA 0.368 nan 4.420 nan 0.000 0.260 178 P C 0.747 178.001 177.300 -0.077 0.000 1.172 178 P CA 2.677 65.716 63.100 -0.101 0.000 0.760 178 P CB -0.161 31.473 31.700 -0.110 0.000 0.773 179 Y N 0.456 120.704 120.300 -0.086 0.000 4.950 179 Y HA -0.244 4.306 4.550 0.001 0.000 0.263 179 Y C 0.374 176.199 175.900 -0.125 0.000 0.909 179 Y CA 0.345 58.389 58.100 -0.093 0.000 1.862 179 Y CB -2.891 35.538 38.460 -0.052 0.000 1.328 179 Y HN 0.470 nan 8.280 nan 0.000 0.547 180 D N 0.934 121.253 120.400 -0.135 0.000 2.590 180 D HA 0.573 5.214 4.640 0.001 0.000 0.280 180 D C 1.130 177.317 176.300 -0.188 0.000 1.197 180 D CA -0.070 53.851 54.000 -0.131 0.000 0.967 180 D CB -0.420 40.331 40.800 -0.082 0.000 0.987 180 D HN 0.556 nan 8.370 nan 0.000 0.508 181 L N 1.171 122.185 121.223 -0.349 0.000 2.275 181 L HA -0.016 4.324 4.340 0.001 0.000 0.215 181 L C 2.576 179.295 176.870 -0.251 0.000 1.119 181 L CA 1.204 55.751 54.840 -0.487 0.000 0.790 181 L CB -0.624 40.736 42.059 -1.165 0.000 0.919 181 L HN 0.415 nan 8.230 nan 0.000 0.443 182 E N 1.539 121.682 120.200 -0.094 0.000 2.267 182 E HA -0.224 4.126 4.350 0.001 0.000 0.197 182 E C 1.687 178.327 176.600 0.067 0.000 0.998 182 E CA 1.473 57.946 56.400 0.123 0.000 0.830 182 E CB -0.489 29.274 29.700 0.106 0.000 0.751 182 E HN 0.617 nan 8.360 nan 0.000 0.491 183 K N -0.581 119.818 120.400 -0.002 0.000 2.564 183 K HA 0.203 4.524 4.320 0.001 0.000 0.205 183 K C 1.509 178.090 176.600 -0.032 0.000 1.053 183 K CA 0.383 56.670 56.287 -0.001 0.000 1.072 183 K CB 0.097 32.591 32.500 -0.010 0.000 0.822 183 K HN 0.542 nan 8.250 nan 0.000 0.497 184 C N 0.223 119.490 119.300 -0.055 0.000 2.491 184 C HA 0.006 4.467 4.460 0.001 0.000 0.277 184 C C 1.713 176.638 174.990 -0.109 0.000 1.455 184 C CA 0.136 59.080 59.018 -0.123 0.000 1.758 184 C CB -0.690 26.955 27.740 -0.158 0.000 1.745 184 C HN 0.480 nan 8.230 nan 0.000 0.558 185 D N 1.630 122.041 120.400 0.018 0.000 2.355 185 D HA -0.120 4.521 4.640 0.001 0.000 0.218 185 D C 1.641 178.046 176.300 0.175 0.000 1.004 185 D CA 1.455 55.536 54.000 0.134 0.000 0.880 185 D CB -0.555 40.328 40.800 0.138 0.000 0.911 185 D HN 0.673 nan 8.370 nan 0.000 0.528 186 T N -2.645 111.956 114.554 0.079 0.000 3.081 186 T HA -0.013 4.338 4.350 0.001 0.000 0.250 186 T C 0.549 175.311 174.700 0.102 0.000 1.100 186 T CA -0.418 61.737 62.100 0.092 0.000 1.038 186 T CB -0.026 68.867 68.868 0.042 0.000 0.962 186 T HN -0.154 nan 8.240 nan 0.000 0.516 187 D N 1.936 122.346 120.400 0.017 0.000 2.472 187 D HA 0.150 4.791 4.640 0.001 0.000 0.237 187 D C -0.058 176.422 176.300 0.301 0.000 1.141 187 D CA 0.128 54.113 54.000 -0.025 0.000 0.875 187 D CB 1.637 42.180 40.800 -0.429 0.000 1.192 187 D HN 0.160 nan 8.370 nan 0.000 0.450 188 V N 3.416 123.465 119.914 0.225 0.000 2.837 188 V HA 0.249 4.370 4.120 0.001 0.000 0.310 188 V C 0.100 176.419 176.094 0.375 0.000 1.059 188 V CA -0.889 61.579 62.300 0.279 0.000 1.004 188 V CB 1.668 33.574 31.823 0.138 0.000 1.045 188 V HN 0.388 nan 8.190 nan 0.000 0.465 189 I N 2.828 123.594 120.570 0.327 0.000 2.720 189 I HA 0.339 4.510 4.170 0.001 0.000 0.287 189 I C -0.095 176.137 176.117 0.192 0.000 1.090 189 I CA -0.069 61.417 61.300 0.310 0.000 1.384 189 I CB 0.345 38.415 38.000 0.117 0.000 1.420 189 I HN 0.667 nan 8.210 nan 0.000 0.575 190 N N 7.540 126.355 118.700 0.192 0.000 2.801 190 N HA 0.375 5.116 4.740 0.001 0.000 0.235 190 N C -2.429 173.149 175.510 0.114 0.000 1.069 190 N CA -2.093 51.037 53.050 0.134 0.000 0.946 190 N CB 0.126 38.697 38.487 0.141 0.000 1.212 190 N HN 0.458 nan 8.380 nan 0.000 0.509 194 V N 1.155 121.140 119.914 0.118 0.000 2.287 194 V HA -0.293 3.828 4.120 0.001 0.000 0.248 194 V C 2.364 178.453 176.094 -0.008 0.000 1.053 194 V CA 2.961 65.278 62.300 0.028 0.000 1.027 194 V CB -0.375 31.459 31.823 0.017 0.000 0.646 194 V HN 0.755 nan 8.190 nan 0.000 0.447 195 E N -0.123 120.090 120.200 0.021 0.000 2.085 195 E HA -0.289 4.062 4.350 0.001 0.000 0.194 195 E C 2.188 178.796 176.600 0.014 0.000 0.994 195 E CA 1.697 58.100 56.400 0.005 0.000 0.801 195 E CB -0.171 29.537 29.700 0.012 0.000 0.743 195 E HN 0.453 nan 8.360 nan 0.000 0.453 196 L N 1.162 122.435 121.223 0.083 0.000 2.012 196 L HA -0.226 4.114 4.340 0.001 0.000 0.210 196 L C 2.496 179.468 176.870 0.170 0.000 1.073 196 L CA 2.624 57.547 54.840 0.138 0.000 0.748 196 L CB -0.894 41.366 42.059 0.334 0.000 0.891 196 L HN 0.260 nan 8.230 nan 0.000 0.431 197 S N -1.254 114.483 115.700 0.060 0.000 2.383 197 S HA -0.179 4.292 4.470 0.001 0.000 0.229 197 S C 1.279 175.824 174.600 -0.092 0.000 1.030 197 S CA 0.677 58.715 58.200 -0.271 0.000 1.002 197 S CB -0.628 62.022 63.200 -0.918 0.000 0.829 197 S HN 0.518 nan 8.310 nan 0.000 0.467 201 A N 1.319 124.274 122.820 0.223 0.000 1.865 201 A HA -0.059 4.262 4.320 0.001 0.000 0.217 201 A C 1.278 178.940 177.584 0.129 0.000 1.191 201 A CA 1.100 53.225 52.037 0.147 0.000 0.623 201 A CB -1.013 18.021 19.000 0.057 0.000 0.826 201 A HN 0.286 nan 8.150 nan 0.000 0.444 205 Y N 1.871 122.220 120.300 0.082 0.000 2.301 205 Y HA 0.499 5.050 4.550 0.002 0.000 0.328 205 Y C 0.778 176.687 175.900 0.015 0.000 1.242 205 Y CA -0.151 57.975 58.100 0.043 0.000 1.323 205 Y CB 0.792 39.266 38.460 0.022 0.000 1.266 205 Y HN -0.026 nan 8.280 nan 0.000 0.527 206 Q N 2.500 122.379 119.800 0.131 0.000 2.261 206 Q HA 0.295 4.636 4.340 0.001 0.000 0.252 206 Q C -1.058 174.900 176.000 -0.070 0.000 0.915 206 Q CA -0.509 55.300 55.803 0.011 0.000 0.915 206 Q CB 1.602 30.313 28.738 -0.045 0.000 1.204 206 Q HN 0.487 nan 8.270 nan 0.000 0.421 207 I N 2.265 122.790 120.570 -0.075 0.000 2.307 207 I HA 0.162 4.332 4.170 0.001 0.000 0.289 207 I C -0.294 175.741 176.117 -0.136 0.000 1.021 207 I CA -0.378 60.875 61.300 -0.079 0.000 1.224 207 I CB 1.337 39.279 38.000 -0.097 0.000 1.376 207 I HN 0.166 nan 8.210 nan 0.000 0.470 208 V N 7.423 127.245 119.914 -0.154 0.000 2.398 208 V HA 0.437 4.557 4.120 0.001 0.000 0.286 208 V C 0.014 176.104 176.094 -0.006 0.000 1.026 208 V CA -0.733 61.474 62.300 -0.154 0.000 0.868 208 V CB 1.845 33.493 31.823 -0.293 0.000 0.982 208 V HN 0.371 nan 8.190 nan 0.000 0.443 209 V N 6.105 126.034 119.914 0.025 0.000 2.472 209 V HA 0.570 4.691 4.120 0.001 0.000 0.290 209 V C -0.116 176.037 176.094 0.099 0.000 1.037 209 V CA -0.353 61.994 62.300 0.079 0.000 0.908 209 V CB 1.927 33.782 31.823 0.053 0.000 0.985 209 V HN 0.613 nan 8.190 nan 0.000 0.454 210 V N 3.343 123.336 119.914 0.132 0.000 2.823 210 V HA 0.787 4.908 4.120 0.001 0.000 0.312 210 V C -0.316 175.859 176.094 0.135 0.000 1.072 210 V CA -0.375 62.016 62.300 0.153 0.000 0.937 210 V CB 2.291 34.247 31.823 0.222 0.000 1.013 210 V HN 0.875 nan 8.190 nan 0.000 0.430 211 S N 1.359 117.130 115.700 0.119 0.000 2.533 211 S HA 0.595 5.066 4.470 0.001 0.000 0.271 211 S C 0.577 175.227 174.600 0.083 0.000 1.143 211 S CA 0.196 58.451 58.200 0.091 0.000 0.891 211 S CB 1.814 65.055 63.200 0.069 0.000 1.105 211 S HN 1.115 nan 8.310 nan 0.000 0.468 212 G N 2.504 111.340 108.800 0.060 0.000 3.042 212 G HA2 0.152 4.112 3.960 0.001 0.000 0.212 212 G HA3 0.152 4.112 3.960 0.001 0.000 0.212 212 G C 0.320 175.247 174.900 0.046 0.000 1.166 212 G CA -0.278 44.850 45.100 0.046 0.000 0.767 212 G HN 0.646 nan 8.290 nan 0.000 0.546 213 R N 1.377 121.905 120.500 0.047 0.000 2.449 213 R HA 0.139 4.480 4.340 0.001 0.000 0.296 213 R C 0.158 176.514 176.300 0.093 0.000 1.047 213 R CA -0.174 55.947 56.100 0.035 0.000 1.018 213 R CB 0.875 31.185 30.300 0.016 0.000 0.962 213 R HN 0.291 nan 8.270 nan 0.000 0.428 214 E N 1.279 121.535 120.200 0.094 0.000 2.502 214 E HA -0.098 4.253 4.350 0.001 0.000 0.261 214 E C 0.408 177.160 176.600 0.253 0.000 0.974 214 E CA 0.064 56.556 56.400 0.153 0.000 0.936 214 E CB 0.754 30.550 29.700 0.159 0.000 0.926 214 E HN 0.533 nan 8.360 nan 0.000 0.459 215 S N 1.763 117.582 115.700 0.200 0.000 2.383 215 S HA -0.067 4.404 4.470 0.001 0.000 0.229 215 S C 0.609 175.321 174.600 0.187 0.000 1.030 215 S CA 1.081 59.409 58.200 0.213 0.000 1.002 215 S CB 0.058 63.316 63.200 0.096 0.000 0.829 215 S HN 0.742 nan 8.310 nan 0.000 0.467 216 G N -0.597 108.285 108.800 0.137 0.000 2.435 216 G HA2 0.428 4.389 3.960 0.001 0.000 0.296 216 G HA3 0.428 4.389 3.960 0.001 0.000 0.296 216 G C -0.726 174.173 174.900 -0.002 0.000 1.240 216 G CA -0.114 44.927 45.100 -0.097 0.000 0.872 216 G HN 0.305 nan 8.290 nan 0.000 0.480 217 T N -1.311 113.182 114.554 -0.102 0.000 2.923 217 T HA 0.482 4.833 4.350 0.001 0.000 0.281 217 T C 1.352 176.045 174.700 -0.012 0.000 0.995 217 T CA 0.072 62.168 62.100 -0.008 0.000 0.985 217 T CB 1.750 70.606 68.868 -0.020 0.000 1.114 217 T HN 0.601 nan 8.240 nan 0.000 0.548 218 K N 0.349 120.754 120.400 0.008 0.000 2.103 218 K HA -0.100 4.221 4.320 0.001 0.000 0.207 218 K C 2.255 178.850 176.600 -0.008 0.000 1.048 218 K CA 1.942 58.231 56.287 0.003 0.000 0.930 218 K CB -1.401 31.105 32.500 0.011 0.000 0.716 218 K HN 0.877 nan 8.250 nan 0.000 0.444 219 E N 1.783 121.975 120.200 -0.014 0.000 2.318 219 E HA -0.062 4.289 4.350 0.001 0.000 0.193 219 E C 0.067 176.648 176.600 -0.032 0.000 0.998 219 E CA 0.901 57.290 56.400 -0.018 0.000 0.859 219 E CB -0.119 29.573 29.700 -0.013 0.000 0.812 219 E HN 0.365 nan 8.360 nan 0.000 0.492 220 D N -0.938 119.431 120.400 -0.053 0.000 2.429 220 D HA 0.180 4.821 4.640 0.001 0.000 0.255 220 D C -2.183 174.059 176.300 -0.097 0.000 1.257 220 D CA -1.974 51.981 54.000 -0.076 0.000 0.890 220 D CB 1.684 42.423 40.800 -0.101 0.000 1.267 220 D HN -0.054 nan 8.370 nan 0.000 0.521 221 P HA -0.098 nan 4.420 nan 0.000 0.229 221 P C 0.651 177.917 177.300 -0.056 0.000 1.150 221 P CA 1.031 64.100 63.100 -0.052 0.000 0.765 221 P CB 0.093 31.770 31.700 -0.039 0.000 0.783 222 T N -5.528 108.988 114.554 -0.063 0.000 3.275 222 T HA 0.222 4.573 4.350 0.001 0.000 0.298 222 T C 1.404 176.099 174.700 -0.009 0.000 0.988 222 T CA -0.489 61.608 62.100 -0.005 0.000 0.936 222 T CB -0.018 68.849 68.868 -0.001 0.000 1.159 222 T HN -0.018 nan 8.240 nan 0.000 0.519 223 K N 1.021 121.311 120.400 -0.184 0.000 2.044 223 K HA -0.184 4.137 4.320 0.001 0.000 0.210 223 K C 1.206 177.667 176.600 -0.232 0.000 1.049 223 K CA 1.859 57.963 56.287 -0.304 0.000 0.927 223 K CB -0.326 31.814 32.500 -0.601 0.000 0.713 223 K HN 0.616 nan 8.250 nan 0.000 0.443 224 Y N -1.504 118.848 120.300 0.087 0.000 2.337 224 Y HA -0.150 4.401 4.550 0.001 0.000 0.293 224 Y C 2.240 178.198 175.900 0.097 0.000 1.123 224 Y CA 0.584 58.727 58.100 0.073 0.000 1.201 224 Y CB -0.243 38.250 38.460 0.055 0.000 1.011 224 Y HN 0.182 nan 8.280 nan 0.000 0.545 225 Y N 1.551 121.921 120.300 0.117 0.000 2.181 225 Y HA -0.116 4.435 4.550 0.001 0.000 0.288 225 Y C 1.382 177.326 175.900 0.073 0.000 1.146 225 Y CA 0.754 58.904 58.100 0.083 0.000 1.164 225 Y CB -0.116 38.371 38.460 0.046 0.000 0.982 225 Y HN -0.124 nan 8.280 nan 0.000 0.515 229 R N 1.810 122.250 120.500 -0.099 0.000 2.081 229 R HA 0.002 4.343 4.340 0.001 0.000 0.235 229 R C 2.155 178.451 176.300 -0.006 0.000 1.131 229 R CA 1.905 57.934 56.100 -0.119 0.000 0.960 229 R CB -0.121 30.035 30.300 -0.240 0.000 0.856 229 R HN 0.289 nan 8.270 nan 0.000 0.436 230 K N -0.538 119.882 120.400 0.032 0.000 2.057 230 K HA -0.197 4.124 4.320 0.001 0.000 0.206 230 K C 1.919 178.554 176.600 0.058 0.000 1.050 230 K CA 1.547 57.856 56.287 0.038 0.000 0.935 230 K CB -0.389 32.142 32.500 0.051 0.000 0.715 230 K HN 0.265 nan 8.250 nan 0.000 0.439 231 W N 1.028 122.308 121.300 -0.034 0.000 2.335 231 W HA -0.253 4.408 4.660 0.001 0.000 0.311 231 W C 1.633 178.130 176.519 -0.037 0.000 1.213 231 W CA 1.588 58.917 57.345 -0.027 0.000 1.274 231 W CB -0.356 29.093 29.460 -0.018 0.000 1.148 231 W HN -0.168 nan 8.180 nan 0.000 0.498 232 V N 0.811 120.855 119.914 0.217 0.000 2.407 232 V HA -0.304 3.817 4.120 0.001 0.000 0.248 232 V C 2.034 178.042 176.094 -0.143 0.000 1.055 232 V CA 2.386 64.714 62.300 0.046 0.000 1.049 232 V CB -0.864 31.028 31.823 0.115 0.000 0.662 232 V HN 0.253 nan 8.190 nan 0.000 0.455 233 E N 0.031 120.168 120.200 -0.104 0.000 2.008 233 E HA -0.170 4.181 4.350 0.001 0.000 0.191 233 E C 1.991 178.497 176.600 -0.157 0.000 0.986 233 E CA 1.484 57.818 56.400 -0.111 0.000 0.807 233 E CB -0.193 29.468 29.700 -0.065 0.000 0.766 233 E HN 0.565 nan 8.360 nan 0.000 0.450 234 D N 0.271 120.573 120.400 -0.163 0.000 2.162 234 D HA -0.042 4.599 4.640 0.001 0.000 0.203 234 D C 1.963 178.104 176.300 -0.267 0.000 0.967 234 D CA 0.867 54.764 54.000 -0.172 0.000 0.840 234 D CB 0.077 40.807 40.800 -0.117 0.000 0.972 234 D HN 0.177 nan 8.370 nan 0.000 0.482 235 I N 0.360 120.652 120.570 -0.463 0.000 2.512 235 I HA 0.019 4.189 4.170 0.001 0.000 0.247 235 I C 2.281 178.015 176.117 -0.640 0.000 1.094 235 I CA 0.613 61.540 61.300 -0.621 0.000 1.427 235 I CB -0.222 37.161 38.000 -1.030 0.000 1.149 235 I HN -0.094 nan 8.210 nan 0.000 0.438 236 A N 0.520 122.833 122.820 -0.844 0.000 1.898 236 A HA 0.187 4.507 4.320 0.001 0.000 0.214 236 A C 1.942 179.346 177.584 -0.301 0.000 1.183 236 A CA 1.301 53.006 52.037 -0.554 0.000 0.622 236 A CB -0.785 17.898 19.000 -0.529 0.000 0.824 236 A HN 0.604 nan 8.150 nan 0.000 0.444 237 G N -1.433 107.206 108.800 -0.269 0.000 2.137 237 G HA2 -0.166 3.795 3.960 0.001 0.000 0.237 237 G HA3 -0.166 3.795 3.960 0.001 0.000 0.237 237 G C 0.087 174.901 174.900 -0.144 0.000 1.002 237 G CA 0.078 45.074 45.100 -0.174 0.000 0.702 237 G HN 0.909 nan 8.290 nan 0.000 0.515 238 V N 2.224 122.045 119.914 -0.156 0.000 2.446 238 V HA 0.322 4.443 4.120 0.001 0.000 0.276 238 V C -0.830 175.196 176.094 -0.115 0.000 1.030 238 V CA -0.519 61.690 62.300 -0.151 0.000 1.033 238 V CB 1.075 32.798 31.823 -0.168 0.000 0.993 238 V HN 0.321 nan 8.190 nan 0.000 0.477 239 P HA 0.210 nan 4.420 nan 0.000 0.238 239 P C -0.265 177.000 177.300 -0.059 0.000 1.794 239 P CA -0.197 62.865 63.100 -0.064 0.000 1.088 239 P CB 0.095 31.768 31.700 -0.045 0.000 1.923 240 L N 0.829 122.017 121.223 -0.060 0.000 2.395 240 L HA 0.558 4.898 4.340 0.001 0.000 0.269 240 L C -0.062 176.799 176.870 -0.016 0.000 1.133 240 L CA -0.768 54.042 54.840 -0.051 0.000 0.812 240 L CB 0.714 42.745 42.059 -0.047 0.000 1.125 240 L HN -0.136 nan 8.230 nan 0.000 0.452 244 C N 2.692 122.087 119.300 0.159 0.000 2.454 244 C HA 0.865 5.326 4.460 0.001 0.000 0.336 244 C C -0.388 174.708 174.990 0.177 0.000 1.189 244 C CA -0.285 58.819 59.018 0.143 0.000 1.877 244 C CB 1.662 29.464 27.740 0.103 0.000 2.348 244 C HN 0.919 nan 8.230 nan 0.000 0.508 245 Q N 0.832 120.734 119.800 0.170 0.000 2.472 245 Q HA 0.340 4.681 4.340 0.001 0.000 0.281 245 Q C -0.816 175.257 176.000 0.122 0.000 0.997 245 Q CA -0.692 55.219 55.803 0.180 0.000 0.828 245 Q CB 1.378 30.305 28.738 0.315 0.000 1.443 245 Q HN 0.811 nan 8.270 nan 0.000 0.390 246 R N 2.172 122.737 120.500 0.109 0.000 2.537 246 R HA -0.010 4.331 4.340 0.001 0.000 0.281 246 R C -0.783 175.565 176.300 0.080 0.000 0.988 246 R CA 0.541 56.691 56.100 0.084 0.000 1.077 246 R CB 0.493 30.838 30.300 0.075 0.000 0.932 246 R HN 0.606 nan 8.270 nan 0.000 0.409 247 E N 2.118 122.353 120.200 0.057 0.000 2.390 247 E HA -0.066 4.285 4.350 0.001 0.000 0.261 247 E C -0.283 176.347 176.600 0.050 0.000 1.076 247 E CA -0.167 56.256 56.400 0.039 0.000 0.905 247 E CB 0.722 30.440 29.700 0.031 0.000 0.984 247 E HN 0.437 nan 8.360 nan 0.000 0.427 248 Q N 1.296 121.120 119.800 0.040 0.000 2.330 248 Q HA -0.005 4.336 4.340 0.001 0.000 0.279 248 Q C 0.695 176.719 176.000 0.041 0.000 1.024 248 Q CA 1.324 57.156 55.803 0.049 0.000 0.900 248 Q CB 0.852 29.607 28.738 0.028 0.000 1.221 248 Q HN 0.814 nan 8.270 nan 0.000 0.396 249 G N 4.235 113.064 108.800 0.048 0.000 2.336 249 G HA2 -0.307 3.654 3.960 0.001 0.000 0.233 249 G HA3 -0.307 3.654 3.960 0.001 0.000 0.233 249 G C 0.011 174.934 174.900 0.038 0.000 1.053 249 G CA 0.266 45.389 45.100 0.039 0.000 0.625 249 G HN 0.720 nan 8.290 nan 0.000 0.511 250 D N 1.692 122.117 120.400 0.041 0.000 2.412 250 D HA 0.416 5.057 4.640 0.001 0.000 0.257 250 D C 1.729 178.051 176.300 0.037 0.000 1.217 250 D CA 1.117 55.140 54.000 0.039 0.000 0.897 250 D CB 0.750 41.576 40.800 0.044 0.000 1.132 250 D HN 0.475 nan 8.370 nan 0.000 0.493 251 T N 0.867 115.440 114.554 0.031 0.000 3.105 251 T HA 0.203 4.553 4.350 0.001 0.000 0.253 251 T C 0.960 175.673 174.700 0.022 0.000 1.047 251 T CA -0.430 61.686 62.100 0.026 0.000 0.944 251 T CB 0.067 68.949 68.868 0.023 0.000 1.016 251 T HN 0.208 nan 8.240 nan 0.000 0.544 252 R N 1.540 122.054 120.500 0.023 0.000 2.801 252 R HA 0.352 4.692 4.340 0.001 0.000 0.273 252 R C 0.264 176.572 176.300 0.012 0.000 1.080 252 R CA -0.590 55.521 56.100 0.019 0.000 1.197 252 R CB 0.396 30.711 30.300 0.024 0.000 1.109 252 R HN 0.162 nan 8.270 nan 0.000 0.535 253 K N 1.528 121.931 120.400 0.006 0.000 2.355 253 K HA -0.060 4.261 4.320 0.001 0.000 0.270 253 K C 0.447 177.034 176.600 -0.021 0.000 1.003 253 K CA 0.088 56.370 56.287 -0.008 0.000 0.957 253 K CB 0.533 33.026 32.500 -0.011 0.000 0.939 253 K HN 0.504 nan 8.250 nan 0.000 0.482 254 D N 1.876 122.255 120.400 -0.034 0.000 2.172 254 D HA -0.207 4.433 4.640 0.001 0.000 0.196 254 D C 1.282 177.524 176.300 -0.098 0.000 0.999 254 D CA 1.230 55.197 54.000 -0.055 0.000 0.856 254 D CB 0.127 40.887 40.800 -0.068 0.000 0.934 254 D HN 0.515 nan 8.370 nan 0.000 0.453 255 D N -0.158 120.182 120.400 -0.099 0.000 2.242 255 D HA -0.166 4.475 4.640 0.001 0.000 0.193 255 D C 2.182 178.416 176.300 -0.111 0.000 1.005 255 D CA 1.338 55.265 54.000 -0.121 0.000 0.856 255 D CB -0.256 40.512 40.800 -0.053 0.000 1.001 255 D HN 0.037 nan 8.370 nan 0.000 0.452 256 V N 0.559 120.450 119.914 -0.040 0.000 2.295 256 V HA -0.220 3.901 4.120 0.001 0.000 0.246 256 V C 2.741 178.837 176.094 0.004 0.000 1.049 256 V CA 1.231 63.532 62.300 0.001 0.000 1.024 256 V CB -0.495 31.344 31.823 0.026 0.000 0.648 256 V HN 0.089 nan 8.190 nan 0.000 0.447 257 V N -0.079 119.833 119.914 -0.003 0.000 2.287 257 V HA -0.315 3.806 4.120 0.001 0.000 0.248 257 V C 2.436 178.536 176.094 0.011 0.000 1.053 257 V CA 2.203 64.514 62.300 0.019 0.000 1.027 257 V CB -0.753 31.081 31.823 0.019 0.000 0.646 257 V HN 0.544 nan 8.190 nan 0.000 0.447 258 K N -0.504 119.856 120.400 -0.067 0.000 2.211 258 K HA -0.178 4.142 4.320 0.001 0.000 0.203 258 K C 2.187 178.703 176.600 -0.141 0.000 1.050 258 K CA 1.283 57.503 56.287 -0.112 0.000 0.945 258 K CB -0.083 32.252 32.500 -0.276 0.000 0.732 258 K HN 0.566 nan 8.250 nan 0.000 0.451 259 E N 1.350 121.456 120.200 -0.158 0.000 2.112 259 E HA -0.186 4.165 4.350 0.001 0.000 0.190 259 E C 1.971 178.664 176.600 0.154 0.000 0.979 259 E CA 0.719 57.064 56.400 -0.092 0.000 0.814 259 E CB 0.230 29.920 29.700 -0.016 0.000 0.762 259 E HN 0.259 nan 8.360 nan 0.000 0.460 260 E N 0.238 120.548 120.200 0.184 0.000 2.051 260 E HA -0.213 4.138 4.350 0.001 0.000 0.192 260 E C 1.997 178.742 176.600 0.241 0.000 0.991 260 E CA 1.170 57.718 56.400 0.246 0.000 0.799 260 E CB -0.012 29.788 29.700 0.166 0.000 0.748 260 E HN 0.188 nan 8.360 nan 0.000 0.449 261 I N 0.756 121.453 120.570 0.212 0.000 2.194 261 I HA -0.241 3.929 4.170 0.001 0.000 0.246 261 I C 2.148 178.427 176.117 0.270 0.000 1.093 261 I CA 1.207 62.677 61.300 0.283 0.000 1.355 261 I CB -0.788 37.341 38.000 0.215 0.000 1.046 261 I HN 0.247 nan 8.210 nan 0.000 0.413 262 F N -0.130 119.837 119.950 0.028 0.000 2.075 262 F HA -0.269 4.259 4.527 0.001 0.000 0.297 262 F C 2.243 177.960 175.800 -0.137 0.000 1.113 262 F CA 1.696 59.636 58.000 -0.100 0.000 1.218 262 F CB -0.540 38.287 39.000 -0.288 0.000 0.984 262 F HN 0.040 nan 8.300 nan 0.000 0.472 263 W N 0.501 121.808 121.300 0.010 0.000 2.388 263 W HA -0.082 4.578 4.660 0.000 0.000 0.294 263 W C 2.669 179.082 176.519 -0.177 0.000 1.212 263 W CA 1.585 58.855 57.345 -0.125 0.000 1.271 263 W CB -0.847 28.635 29.460 0.037 0.000 1.126 263 W HN -0.036 nan 8.180 nan 0.000 0.535 264 K N 0.273 120.724 120.400 0.085 0.000 2.021 264 K HA -0.096 4.224 4.320 0.001 0.000 0.205 264 K C 1.396 177.815 176.600 -0.301 0.000 1.047 264 K CA 1.793 57.988 56.287 -0.154 0.000 0.943 264 K CB -1.316 31.025 32.500 -0.266 0.000 0.725 264 K HN 0.443 nan 8.250 nan 0.000 0.439 265 H N -1.562 117.543 119.070 0.058 0.000 2.654 265 H HA 0.338 4.895 4.556 0.001 0.000 0.264 265 H C 1.490 176.913 175.328 0.158 0.000 0.954 265 H CA 0.668 56.794 56.048 0.129 0.000 1.199 265 H CB 0.550 30.405 29.762 0.155 0.000 1.446 265 H HN 0.337 nan 8.280 nan 0.000 0.516 266 I N 0.012 120.621 120.570 0.064 0.000 3.196 266 I HA 0.145 4.316 4.170 0.001 0.000 0.248 266 I C 2.461 178.458 176.117 -0.199 0.000 1.105 266 I CA 0.845 62.182 61.300 0.061 0.000 1.482 266 I CB -0.798 37.195 38.000 -0.011 0.000 1.400 266 I HN 0.156 nan 8.210 nan 0.000 0.464 267 A N 2.067 124.452 122.820 -0.725 0.000 1.940 267 A HA -0.174 4.146 4.320 0.001 0.000 0.221 267 A C -0.140 177.324 177.584 -0.200 0.000 1.190 267 A CA 2.531 54.203 52.037 -0.608 0.000 0.647 267 A CB -2.277 16.299 19.000 -0.707 0.000 0.821 267 A HN 0.398 nan 8.150 nan 0.000 0.457 268 P HA -0.064 nan 4.420 nan 0.000 0.236 268 P C 0.376 177.375 177.300 -0.502 0.000 1.177 268 P CA 1.070 63.938 63.100 -0.386 0.000 0.773 268 P CB -0.107 31.293 31.700 -0.500 0.000 0.878 269 H N -1.941 116.994 119.070 -0.225 0.000 2.874 269 H HA 0.318 4.875 4.556 0.001 0.000 0.264 269 H C 0.238 175.101 175.328 -0.776 0.000 1.007 269 H CA 0.127 55.858 56.048 -0.528 0.000 1.207 269 H CB 0.215 29.533 29.762 -0.739 0.000 1.487 269 H HN 0.125 nan 8.280 nan 0.000 0.505 270 F N 0.355 120.347 119.950 0.070 0.000 2.599 270 F HA 0.241 4.769 4.527 0.001 0.000 0.311 270 F C -0.069 175.790 175.800 0.098 0.000 1.076 270 F CA -1.351 56.691 58.000 0.069 0.000 0.937 270 F CB 1.687 40.718 39.000 0.053 0.000 1.282 270 F HN -0.257 nan 8.300 nan 0.000 0.460 271 D N 1.924 122.516 120.400 0.320 0.000 2.524 271 D HA 0.163 4.804 4.640 0.001 0.000 0.222 271 D C -0.903 175.560 176.300 0.271 0.000 1.142 271 D CA -0.006 54.157 54.000 0.272 0.000 0.973 271 D CB 0.716 41.609 40.800 0.155 0.000 1.025 271 D HN 0.342 nan 8.370 nan 0.000 0.519 272 V N 4.573 124.678 119.914 0.318 0.000 2.446 272 V HA 0.127 4.248 4.120 0.001 0.000 0.276 272 V C 0.919 177.095 176.094 0.137 0.000 1.030 272 V CA 0.257 62.646 62.300 0.148 0.000 1.033 272 V CB 0.826 32.674 31.823 0.040 0.000 0.993 272 V HN 0.329 nan 8.190 nan 0.000 0.477 273 K N 5.740 126.147 120.400 0.012 0.000 2.352 273 K HA 0.402 4.723 4.320 0.001 0.000 0.194 273 K C -0.093 176.357 176.600 -0.249 0.000 1.038 273 K CA 0.359 56.624 56.287 -0.037 0.000 1.023 273 K CB 0.516 33.058 32.500 0.069 0.000 0.840 273 K HN 0.649 nan 8.250 nan 0.000 0.519 274 L N -0.691 120.272 121.223 -0.433 0.000 2.710 274 L HA 0.503 4.844 4.340 0.001 0.000 0.260 274 L C -2.039 174.353 176.870 -0.797 0.000 0.993 274 L CA -0.658 53.772 54.840 -0.684 0.000 0.877 274 L CB 2.195 43.673 42.059 -0.968 0.000 1.461 274 L HN -0.091 nan 8.230 nan 0.000 0.413 275 A N 3.550 125.828 122.820 -0.904 0.000 2.422 275 A HA 0.796 5.117 4.320 0.001 0.000 0.302 275 A C -1.484 175.611 177.584 -0.815 0.000 1.041 275 A CA -0.487 50.942 52.037 -1.014 0.000 0.708 275 A CB 1.669 19.709 19.000 -1.601 0.000 1.257 275 A HN 0.400 nan 8.150 nan 0.000 0.414 276 I N 2.380 122.504 120.570 -0.743 0.000 2.406 276 I HA 0.552 4.723 4.170 0.001 0.000 0.290 276 I C -0.620 175.366 176.117 -0.218 0.000 0.999 276 I CA 0.004 61.013 61.300 -0.485 0.000 1.124 276 I CB 1.415 38.953 38.000 -0.770 0.000 1.289 276 I HN 0.733 nan 8.210 nan 0.000 0.441 277 D N 3.844 124.224 120.400 -0.033 0.000 2.643 277 D HA 0.210 4.850 4.640 0.001 0.000 0.283 277 D C -0.498 175.859 176.300 0.096 0.000 1.242 277 D CA -0.092 53.957 54.000 0.083 0.000 0.863 277 D CB 3.052 43.980 40.800 0.213 0.000 1.382 277 D HN 0.606 nan 8.370 nan 0.000 0.444 278 D N -0.233 120.226 120.400 0.099 0.000 2.448 278 D HA -0.008 4.633 4.640 0.001 0.000 0.256 278 D C 0.242 176.561 176.300 0.033 0.000 1.108 278 D CA -0.175 53.882 54.000 0.096 0.000 0.848 278 D CB 0.815 41.702 40.800 0.144 0.000 1.281 278 D HN 0.132 nan 8.370 nan 0.000 0.509 279 R N 1.543 122.012 120.500 -0.052 0.000 2.248 279 R HA 0.184 4.524 4.340 0.001 0.000 0.328 279 R C 0.708 176.902 176.300 -0.177 0.000 1.067 279 R CA 0.128 56.061 56.100 -0.279 0.000 0.924 279 R CB 0.640 30.710 30.300 -0.384 0.000 1.013 279 R HN -0.141 nan 8.270 nan 0.000 0.454 280 T N 3.444 117.895 114.554 -0.171 0.000 2.680 280 T HA -0.329 4.022 4.350 0.001 0.000 0.268 280 T C 1.609 176.286 174.700 -0.038 0.000 1.033 280 T CA 2.201 64.263 62.100 -0.065 0.000 1.152 280 T CB -0.111 68.734 68.868 -0.037 0.000 0.859 280 T HN 0.775 nan 8.240 nan 0.000 0.452 281 Q N 0.514 120.269 119.800 -0.074 0.000 2.224 281 Q HA -0.020 4.321 4.340 0.001 0.000 0.203 281 Q C 2.134 178.062 176.000 -0.119 0.000 0.970 281 Q CA 1.140 56.929 55.803 -0.022 0.000 0.865 281 Q CB -0.403 28.316 28.738 -0.032 0.000 0.922 281 Q HN 0.382 nan 8.270 nan 0.000 0.445 282 V N 0.572 120.386 119.914 -0.167 0.000 2.446 282 V HA -0.143 3.977 4.120 0.001 0.000 0.244 282 V C 2.298 178.245 176.094 -0.245 0.000 1.039 282 V CA 1.043 63.173 62.300 -0.282 0.000 1.045 282 V CB 0.029 31.724 31.823 -0.213 0.000 0.681 282 V HN 0.246 nan 8.190 nan 0.000 0.459 283 V N -0.327 119.563 119.914 -0.040 0.000 2.407 283 V HA -0.154 3.967 4.120 0.001 0.000 0.248 283 V C 1.500 177.599 176.094 0.009 0.000 1.055 283 V CA 1.333 63.688 62.300 0.091 0.000 1.049 283 V CB -0.345 31.523 31.823 0.075 0.000 0.662 283 V HN 0.515 nan 8.190 nan 0.000 0.455 287 R N 1.352 121.911 120.500 0.099 0.000 2.091 287 R HA -0.125 4.216 4.340 0.001 0.000 0.238 287 R C 2.054 178.354 176.300 0.001 0.000 1.136 287 R CA 1.887 58.005 56.100 0.029 0.000 0.959 287 R CB -0.430 29.876 30.300 0.011 0.000 0.856 287 R HN 0.089 nan 8.270 nan 0.000 0.437 288 R N 1.890 122.364 120.500 -0.042 0.000 2.096 288 R HA -0.123 4.217 4.340 0.001 0.000 0.235 288 R C 1.969 178.281 176.300 0.021 0.000 1.127 288 R CA 1.724 57.799 56.100 -0.041 0.000 0.968 288 R CB -0.261 29.981 30.300 -0.098 0.000 0.861 288 R HN 0.413 nan 8.270 nan 0.000 0.440 289 I N -3.160 117.429 120.570 0.032 0.000 3.735 289 I HA 0.361 4.532 4.170 0.001 0.000 0.310 289 I C 0.737 176.948 176.117 0.157 0.000 1.270 289 I CA 0.671 62.042 61.300 0.118 0.000 1.207 289 I CB 0.642 38.702 38.000 0.100 0.000 1.013 289 I HN 0.310 nan 8.210 nan 0.000 0.452 290 G N 1.039 109.901 108.800 0.102 0.000 2.179 290 G HA2 -0.177 3.783 3.960 0.001 0.000 0.220 290 G HA3 -0.177 3.783 3.960 0.001 0.000 0.220 290 G C -0.014 174.953 174.900 0.113 0.000 0.990 290 G CA -0.055 45.123 45.100 0.131 0.000 0.646 290 G HN 0.263 nan 8.290 nan 0.000 0.517 291 V N 1.477 121.405 119.914 0.023 0.000 2.370 291 V HA 0.462 4.583 4.120 0.001 0.000 0.279 291 V C 0.737 176.769 176.094 -0.104 0.000 1.029 291 V CA -0.763 61.490 62.300 -0.079 0.000 0.870 291 V CB 1.689 33.328 31.823 -0.306 0.000 0.984 291 V HN 0.428 nan 8.190 nan 0.000 0.451 292 E N 3.069 123.197 120.200 -0.120 0.000 2.452 292 E HA 0.115 4.466 4.350 0.001 0.000 0.261 292 E C -0.770 175.689 176.600 -0.235 0.000 0.987 292 E CA 0.007 56.341 56.400 -0.110 0.000 0.926 292 E CB 0.660 30.296 29.700 -0.106 0.000 0.934 292 E HN 0.800 nan 8.360 nan 0.000 0.452 293 C N 7.131 126.378 119.300 -0.088 0.000 2.535 293 C HA 0.508 4.969 4.460 0.001 0.000 0.319 293 C C -1.599 173.497 174.990 0.178 0.000 1.171 293 C CA -0.706 58.245 59.018 -0.112 0.000 1.394 293 C CB 0.141 27.877 27.740 -0.008 0.000 1.990 293 C HN 0.775 nan 8.230 nan 0.000 0.466 294 W N 4.120 125.332 121.300 -0.147 0.000 2.376 294 W HA 0.480 5.140 4.660 0.001 0.000 0.312 294 W C 0.079 176.557 176.519 -0.069 0.000 1.060 294 W CA -0.475 56.812 57.345 -0.097 0.000 1.221 294 W CB 0.746 30.140 29.460 -0.111 0.000 1.281 294 W HN 0.695 nan 8.180 nan 0.000 0.456 295 Q N 2.134 122.033 119.800 0.166 0.000 2.322 295 Q HA 0.291 4.631 4.340 0.001 0.000 0.256 295 Q C 0.750 176.804 176.000 0.091 0.000 0.960 295 Q CA -0.078 55.789 55.803 0.107 0.000 0.934 295 Q CB 1.516 30.301 28.738 0.078 0.000 1.200 295 Q HN 0.524 nan 8.270 nan 0.000 0.435 296 V N 0.996 120.969 119.914 0.098 0.000 3.608 296 V HA 0.591 4.712 4.120 0.001 0.000 0.269 296 V C 0.263 176.402 176.094 0.076 0.000 1.245 296 V CA 0.789 63.143 62.300 0.089 0.000 1.138 296 V CB -0.376 31.515 31.823 0.113 0.000 0.841 296 V HN 0.647 nan 8.190 nan 0.000 0.451 297 A N -0.841 122.028 122.820 0.082 0.000 2.566 297 A HA 0.684 5.005 4.320 0.001 0.000 0.290 297 A C -0.234 177.407 177.584 0.096 0.000 1.071 297 A CA -0.156 51.930 52.037 0.082 0.000 0.658 297 A CB 0.559 19.613 19.000 0.090 0.000 1.285 297 A HN 0.195 nan 8.150 nan 0.000 0.427 298 S N -0.095 115.662 115.700 0.096 0.000 2.546 298 S HA 0.417 4.888 4.470 0.001 0.000 0.290 298 S C 0.767 175.484 174.600 0.194 0.000 1.290 298 S CA 0.620 58.887 58.200 0.111 0.000 1.069 298 S CB 0.612 63.870 63.200 0.097 0.000 0.846 298 S HN 1.633 nan 8.310 nan 0.000 0.495 299 G N 1.771 110.664 108.800 0.154 0.000 4.803 299 G HA2 0.235 4.196 3.960 0.001 0.000 0.266 299 G HA3 0.235 4.196 3.960 0.001 0.000 0.266 299 G C -0.599 174.243 174.900 -0.095 0.000 1.111 299 G CA -0.539 44.638 45.100 0.127 0.000 0.874 299 G HN 0.635 nan 8.290 nan 0.000 0.555 300 D N 1.885 122.367 120.400 0.137 0.000 2.631 300 D HA 0.351 4.992 4.640 0.001 0.000 0.227 300 D C -0.130 176.279 176.300 0.181 0.000 1.146 300 D CA 0.160 54.200 54.000 0.065 0.000 1.009 300 D CB 0.106 40.951 40.800 0.075 0.000 1.057 300 D HN 0.448 nan 8.370 nan 0.000 0.509 301 F N 0.000 119.949 119.950 -0.001 0.000 2.286 301 F HA 0.000 4.528 4.527 0.001 0.000 0.279 301 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 301 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 301 F HN 0.000 nan 8.300 nan 0.000 0.574