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 3ens_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR GLP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.125 176.117 0.013 0.000 1.063 16 I CA 0.000 61.308 61.300 0.013 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 17 V N 5.393 125.311 119.914 0.006 0.000 2.407 17 V HA 0.779 4.903 4.120 0.008 0.000 0.278 17 V C 1.013 177.105 176.094 -0.003 0.000 1.037 17 V CA 1.166 63.461 62.300 -0.008 0.000 0.900 17 V CB 0.809 32.605 31.823 -0.046 0.000 0.983 17 V HN 1.186 nan 8.190 nan 0.000 0.459 18 G N 4.397 113.198 108.800 0.003 0.000 2.528 18 G HA2 0.244 4.208 3.960 0.008 0.000 0.262 18 G HA3 0.244 4.208 3.960 0.008 0.000 0.262 18 G C 0.691 175.592 174.900 0.002 0.000 1.200 18 G CA -0.290 44.813 45.100 0.005 0.000 0.951 18 G HN 2.283 nan 8.290 nan 0.000 0.566 19 G N -1.453 107.348 108.800 0.000 0.000 2.622 19 G HA2 0.222 4.186 3.960 0.008 0.000 0.272 19 G HA3 0.222 4.186 3.960 0.008 0.000 0.272 19 G C -0.042 174.850 174.900 -0.013 0.000 1.308 19 G CA 1.616 46.712 45.100 -0.006 0.000 0.919 19 G HN 1.844 nan 8.290 nan 0.000 0.565 20 Q N -0.847 118.938 119.800 -0.025 0.000 2.458 20 Q HA 0.633 4.977 4.340 0.008 0.000 0.282 20 Q C -0.053 175.915 176.000 -0.053 0.000 1.106 20 Q CA -0.808 54.976 55.803 -0.031 0.000 0.814 20 Q CB 2.036 30.757 28.738 -0.028 0.000 1.425 20 Q HN 0.806 nan 8.270 nan 0.000 0.437 21 E N 0.101 120.268 120.200 -0.054 0.000 2.404 21 E HA 0.074 4.428 4.350 0.008 0.000 0.261 21 E C -0.961 175.584 176.600 -0.092 0.000 1.074 21 E CA -0.348 56.005 56.400 -0.078 0.000 0.917 21 E CB 0.618 30.283 29.700 -0.057 0.000 0.965 21 E HN 0.513 nan 8.360 nan 0.000 0.433 22 c N 4.519 123.042 118.600 -0.128 0.000 2.499 22 c HA 0.236 4.811 4.570 0.008 0.000 0.386 22 c C 0.488 174.510 174.090 -0.114 0.000 1.293 22 c CA -0.502 55.744 56.329 -0.139 0.000 1.884 22 c CB -0.227 42.166 42.510 -0.195 0.000 2.509 22 c HN 0.655 nan 8.230 nan 0.000 0.566 23 K N 1.458 121.797 120.400 -0.101 0.000 2.118 23 K HA 0.136 4.461 4.320 0.008 0.000 0.240 23 K C -0.120 176.420 176.600 -0.099 0.000 1.035 23 K CA -0.480 55.758 56.287 -0.082 0.000 0.899 23 K CB 0.400 32.862 32.500 -0.063 0.000 1.085 23 K HN 0.583 nan 8.250 nan 0.000 0.498 24 D N 0.095 120.448 120.400 -0.077 0.000 2.472 24 D HA 0.061 4.705 4.640 0.008 0.000 0.248 24 D C 0.842 177.079 176.300 -0.105 0.000 1.174 24 D CA 1.647 55.599 54.000 -0.080 0.000 0.883 24 D CB 0.105 40.873 40.800 -0.053 0.000 1.149 24 D HN 0.684 nan 8.370 nan 0.000 0.488 25 G N 3.395 112.109 108.800 -0.143 0.000 2.155 25 G HA2 -0.366 3.599 3.960 0.008 0.000 0.257 25 G HA3 -0.366 3.599 3.960 0.008 0.000 0.257 25 G C 0.916 175.661 174.900 -0.259 0.000 0.983 25 G CA 0.623 45.613 45.100 -0.185 0.000 0.676 25 G HN 0.600 nan 8.290 nan 0.000 0.528 26 E N -1.079 118.962 120.200 -0.266 0.000 2.230 26 E HA 0.122 4.477 4.350 0.008 0.000 0.192 26 E C 0.705 177.003 176.600 -0.504 0.000 0.987 26 E CA 1.089 57.313 56.400 -0.293 0.000 0.841 26 E CB 0.028 29.611 29.700 -0.194 0.000 0.783 26 E HN 0.558 nan 8.360 nan 0.000 0.481 27 c N 1.421 119.662 118.600 -0.599 0.000 3.414 27 c HA 0.345 4.920 4.570 0.008 0.000 0.208 27 c C -2.068 171.397 174.090 -1.041 0.000 1.422 27 c CA -1.145 54.645 56.329 -0.898 0.000 1.437 27 c CB 0.303 42.526 42.510 -0.478 0.000 1.850 27 c HN 0.274 nan 8.230 nan 0.000 0.481 28 P HA -0.004 nan 4.420 nan 0.000 0.236 28 P C 0.813 177.845 177.300 -0.447 0.000 1.177 28 P CA 0.808 63.483 63.100 -0.709 0.000 0.773 28 P CB -0.032 31.326 31.700 -0.570 0.000 0.878 29 W N -1.061 120.195 121.300 -0.073 0.000 3.290 29 W HA 0.350 5.014 4.660 0.007 0.000 0.287 29 W C 0.539 177.056 176.519 -0.004 0.000 1.288 29 W CA -0.476 56.841 57.345 -0.046 0.000 1.725 29 W CB -1.438 27.993 29.460 -0.049 0.000 1.103 29 W HN -0.140 nan 8.180 nan 0.000 0.670 30 Q N 2.527 122.333 119.800 0.010 0.000 2.289 30 Q HA 0.428 4.772 4.340 0.008 0.000 0.273 30 Q C -0.224 175.838 176.000 0.103 0.000 1.029 30 Q CA 0.324 56.175 55.803 0.079 0.000 0.896 30 Q CB 0.855 29.589 28.738 -0.006 0.000 1.182 30 Q HN 0.251 nan 8.270 nan 0.000 0.385 31 A N 3.866 126.759 122.820 0.121 0.000 2.350 31 A HA 0.805 5.130 4.320 0.008 0.000 0.318 31 A C -1.711 175.921 177.584 0.080 0.000 1.132 31 A CA -0.770 51.322 52.037 0.091 0.000 0.811 31 A CB 1.299 20.343 19.000 0.072 0.000 1.313 31 A HN 0.709 nan 8.150 nan 0.000 0.454 32 L N 0.959 122.190 121.223 0.013 0.000 2.409 32 L HA 0.544 4.888 4.340 0.008 0.000 0.272 32 L C -1.307 175.467 176.870 -0.160 0.000 0.980 32 L CA -0.253 54.536 54.840 -0.086 0.000 0.826 32 L CB 1.506 43.444 42.059 -0.200 0.000 1.268 32 L HN 0.605 nan 8.230 nan 0.000 0.407 33 L N 6.497 127.520 121.223 -0.333 0.000 2.281 33 L HA 0.457 4.801 4.340 0.008 0.000 0.285 33 L C 0.025 176.624 176.870 -0.451 0.000 1.074 33 L CA -0.437 54.127 54.840 -0.459 0.000 0.817 33 L CB 0.692 42.193 42.059 -0.931 0.000 1.168 33 L HN 0.642 nan 8.230 nan 0.000 0.434 34 I N 0.577 121.159 120.570 0.019 0.000 2.441 34 I HA 0.480 4.655 4.170 0.008 0.000 0.295 34 I C -0.168 176.233 176.117 0.473 0.000 0.994 34 I CA -0.856 60.568 61.300 0.207 0.000 1.144 34 I CB 1.745 39.795 38.000 0.085 0.000 1.314 34 I HN 0.555 nan 8.210 nan 0.000 0.445 35 N N 3.903 122.885 118.700 0.470 0.000 2.443 35 N HA 0.125 4.870 4.740 0.008 0.000 0.294 35 N C 0.529 176.123 175.510 0.140 0.000 1.289 35 N CA -0.139 53.065 53.050 0.256 0.000 0.966 35 N CB 0.084 38.565 38.487 -0.009 0.000 1.122 35 N HN 0.680 nan 8.380 nan 0.000 0.569 36 E N -0.485 119.752 120.200 0.062 0.000 2.097 36 E HA -0.189 4.165 4.350 0.008 0.000 0.196 36 E C 0.801 177.422 176.600 0.035 0.000 1.000 36 E CA 1.632 58.053 56.400 0.036 0.000 0.804 36 E CB -0.346 29.359 29.700 0.009 0.000 0.740 36 E HN 0.695 nan 8.360 nan 0.000 0.454 37 E N 0.086 120.307 120.200 0.035 0.000 2.365 37 E HA 0.058 4.413 4.350 0.008 0.000 0.188 37 E C -0.530 176.092 176.600 0.037 0.000 1.102 37 E CA -0.040 56.377 56.400 0.030 0.000 0.927 37 E CB -0.388 29.326 29.700 0.024 0.000 1.073 37 E HN 0.159 nan 8.360 nan 0.000 0.467 38 N N 0.889 119.619 118.700 0.050 0.000 2.714 38 N HA -0.210 4.535 4.740 0.008 0.000 0.250 38 N C -1.268 174.266 175.510 0.040 0.000 1.117 38 N CA 0.989 54.064 53.050 0.042 0.000 0.719 38 N CB -0.786 37.711 38.487 0.017 0.000 1.081 38 N HN 0.340 nan 8.380 nan 0.000 0.557 39 E N -0.530 119.716 120.200 0.077 0.000 2.158 39 E HA 0.508 4.863 4.350 0.008 0.000 0.271 39 E C 0.690 177.372 176.600 0.137 0.000 0.911 39 E CA -0.615 55.831 56.400 0.076 0.000 0.767 39 E CB 1.132 30.877 29.700 0.076 0.000 1.120 39 E HN 0.295 nan 8.360 nan 0.000 0.405 40 G N 1.780 110.597 108.800 0.028 0.000 2.398 40 G HA2 0.206 4.171 3.960 0.008 0.000 0.246 40 G HA3 0.206 4.171 3.960 0.008 0.000 0.246 40 G C 0.017 174.972 174.900 0.092 0.000 1.289 40 G CA 0.013 45.090 45.100 -0.038 0.000 0.869 40 G HN 0.648 nan 8.290 nan 0.000 0.543 41 F N -1.191 118.744 119.950 -0.025 0.000 2.897 41 F HA 0.502 5.033 4.527 0.007 0.000 0.364 41 F C 0.224 176.015 175.800 -0.015 0.000 0.940 41 F CA -1.155 56.839 58.000 -0.010 0.000 1.106 41 F CB 0.221 39.212 39.000 -0.016 0.000 1.034 41 F HN 0.532 nan 8.300 nan 0.000 0.583 42 c N 0.976 119.193 118.600 -0.638 0.000 3.173 42 c HA 0.823 5.397 4.570 0.008 0.000 0.310 42 c C 0.736 174.635 174.090 -0.318 0.000 1.306 42 c CA -0.451 55.643 56.329 -0.391 0.000 1.426 42 c CB 1.170 43.405 42.510 -0.458 0.000 1.800 42 c HN 0.704 nan 8.230 nan 0.000 0.470 43 G N 0.043 108.763 108.800 -0.134 0.000 2.531 43 G HA2 0.777 4.742 3.960 0.008 0.000 0.313 43 G HA3 0.777 4.742 3.960 0.008 0.000 0.313 43 G C -0.297 174.570 174.900 -0.054 0.000 1.238 43 G CA 0.186 45.261 45.100 -0.041 0.000 0.994 43 G HN 1.334 nan 8.290 nan 0.000 0.493 44 G N -2.135 106.679 108.800 0.023 0.000 2.623 44 G HA2 0.553 4.517 3.960 0.008 0.000 0.290 44 G HA3 0.553 4.517 3.960 0.008 0.000 0.290 44 G C -1.327 173.642 174.900 0.115 0.000 1.437 44 G CA -0.395 44.734 45.100 0.048 0.000 0.798 44 G HN 0.672 nan 8.290 nan 0.000 0.488 45 T N 0.974 115.610 114.554 0.138 0.000 2.824 45 T HA 0.479 4.834 4.350 0.008 0.000 0.282 45 T C 0.188 174.995 174.700 0.179 0.000 0.993 45 T CA -0.234 61.977 62.100 0.185 0.000 0.967 45 T CB 1.311 70.285 68.868 0.176 0.000 0.960 45 T HN 0.424 nan 8.240 nan 0.000 0.441 46 I N 3.943 124.637 120.570 0.207 0.000 2.452 46 I HA 0.111 4.286 4.170 0.008 0.000 0.287 46 I C 1.049 177.271 176.117 0.174 0.000 1.079 46 I CA -0.016 61.395 61.300 0.185 0.000 1.387 46 I CB 0.662 38.771 38.000 0.181 0.000 1.404 46 I HN 0.598 nan 8.210 nan 0.000 0.522 47 L N 5.065 126.401 121.223 0.189 0.000 2.357 47 L HA 0.121 4.465 4.340 0.008 0.000 0.211 47 L C 0.927 177.921 176.870 0.206 0.000 1.075 47 L CA 0.357 55.302 54.840 0.175 0.000 0.830 47 L CB -0.084 42.089 42.059 0.190 0.000 0.996 47 L HN 0.827 nan 8.230 nan 0.000 0.467 48 S N -1.894 113.980 115.700 0.290 0.000 2.714 48 S HA 0.063 4.538 4.470 0.008 0.000 0.280 48 S C 0.337 175.167 174.600 0.385 0.000 1.200 48 S CA -0.268 58.167 58.200 0.392 0.000 0.900 48 S CB 0.895 64.312 63.200 0.361 0.000 1.235 48 S HN 0.242 nan 8.310 nan 0.000 0.512 49 E N -0.004 120.326 120.200 0.218 0.000 2.338 49 E HA 0.012 4.367 4.350 0.008 0.000 0.197 49 E C 0.493 176.813 176.600 -0.466 0.000 1.007 49 E CA 1.040 57.258 56.400 -0.302 0.000 0.849 49 E CB -0.401 28.917 29.700 -0.636 0.000 0.774 49 E HN 0.547 nan 8.360 nan 0.000 0.506 50 F N -0.729 119.160 119.950 -0.103 0.000 2.752 50 F HA 0.286 4.818 4.527 0.008 0.000 0.310 50 F C -0.094 175.418 175.800 -0.481 0.000 1.097 50 F CA -0.309 57.491 58.000 -0.333 0.000 1.238 50 F CB 0.719 39.425 39.000 -0.490 0.000 1.061 50 F HN -0.142 nan 8.300 nan 0.000 0.591 51 Y N 1.071 121.486 120.300 0.191 0.000 2.364 51 Y HA 0.533 5.087 4.550 0.007 0.000 0.340 51 Y C -0.090 175.878 175.900 0.114 0.000 0.975 51 Y CA -1.540 56.644 58.100 0.139 0.000 1.089 51 Y CB 1.213 39.744 38.460 0.119 0.000 1.192 51 Y HN -0.321 nan 8.280 nan 0.000 0.454 52 I N 4.529 125.252 120.570 0.256 0.000 2.412 52 I HA 0.278 4.453 4.170 0.008 0.000 0.296 52 I C -0.700 175.534 176.117 0.195 0.000 0.987 52 I CA -0.952 60.462 61.300 0.190 0.000 1.180 52 I CB 1.650 39.732 38.000 0.136 0.000 1.340 52 I HN 0.442 nan 8.210 nan 0.000 0.455 53 L N 5.650 126.975 121.223 0.170 0.000 2.282 53 L HA 0.643 4.988 4.340 0.008 0.000 0.288 53 L C -0.003 176.934 176.870 0.112 0.000 1.033 53 L CA 0.669 55.606 54.840 0.161 0.000 0.807 53 L CB 1.470 43.633 42.059 0.173 0.000 1.209 53 L HN 0.800 nan 8.230 nan 0.000 0.423 54 T N 3.114 117.715 114.554 0.080 0.000 2.696 54 T HA 0.833 5.187 4.350 0.008 0.000 0.291 54 T C -1.219 173.456 174.700 -0.042 0.000 1.095 54 T CA -0.084 62.016 62.100 0.000 0.000 1.026 54 T CB 1.219 70.046 68.868 -0.067 0.000 1.390 54 T HN 0.849 nan 8.240 nan 0.000 0.513 55 A N 0.567 123.305 122.820 -0.137 0.000 2.310 55 A HA 0.735 5.060 4.320 0.008 0.000 0.299 55 A C 1.483 178.861 177.584 -0.343 0.000 1.147 55 A CA 0.213 52.127 52.037 -0.205 0.000 0.818 55 A CB 0.352 19.220 19.000 -0.220 0.000 1.096 55 A HN 1.188 nan 8.150 nan 0.000 0.495 56 A N 1.291 123.864 122.820 -0.411 0.000 1.908 56 A HA -0.190 4.135 4.320 0.008 0.000 0.218 56 A C 1.857 179.033 177.584 -0.681 0.000 1.181 56 A CA 1.953 53.618 52.037 -0.620 0.000 0.627 56 A CB -1.095 17.296 19.000 -1.016 0.000 0.818 56 A HN 1.114 nan 8.150 nan 0.000 0.445 57 H N -1.338 117.277 119.070 -0.758 0.000 2.491 57 H HA -0.109 4.452 4.556 0.007 0.000 0.290 57 H C 1.996 177.303 175.328 -0.036 0.000 1.050 57 H CA 1.505 57.320 56.048 -0.389 0.000 1.309 57 H CB -1.011 28.435 29.762 -0.528 0.000 1.392 57 H HN 0.429 nan 8.280 nan 0.000 0.554 58 c N 1.433 119.661 118.600 -0.620 0.000 2.422 58 c HA -0.066 4.509 4.570 0.008 0.000 0.279 58 c C 3.161 177.176 174.090 -0.126 0.000 1.305 58 c CA 0.556 56.708 56.329 -0.295 0.000 1.757 58 c CB -1.102 41.192 42.510 -0.360 0.000 1.962 58 c HN 0.507 nan 8.230 nan 0.000 0.499 59 L N -1.053 120.047 121.223 -0.205 0.000 2.129 59 L HA -0.176 4.168 4.340 0.008 0.000 0.212 59 L C 0.830 177.595 176.870 -0.174 0.000 1.087 59 L CA 1.428 56.144 54.840 -0.206 0.000 0.757 59 L CB -0.656 41.244 42.059 -0.264 0.000 0.896 59 L HN 0.419 nan 8.230 nan 0.000 0.434 60 Y N 0.847 121.137 120.300 -0.018 0.000 2.830 60 Y HA 0.423 4.977 4.550 0.007 0.000 0.371 60 Y C 1.162 177.060 175.900 -0.003 0.000 1.246 60 Y CA -0.855 57.261 58.100 0.028 0.000 1.890 60 Y CB -0.865 37.639 38.460 0.072 0.000 1.995 60 Y HN 0.052 nan 8.280 nan 0.000 0.430 61 A N 1.032 123.666 122.820 -0.311 0.000 2.587 61 A HA -0.247 4.078 4.320 0.008 0.000 0.243 61 A C 1.718 179.269 177.584 -0.055 0.000 0.998 61 A CA 0.746 52.580 52.037 -0.338 0.000 0.872 61 A CB 0.190 18.706 19.000 -0.806 0.000 0.859 61 A HN 0.839 nan 8.150 nan 0.000 0.458 62 K N 1.365 121.743 120.400 -0.037 0.000 2.057 62 K HA -0.070 4.255 4.320 0.008 0.000 0.206 62 K C 0.688 177.295 176.600 0.013 0.000 1.050 62 K CA 1.412 57.699 56.287 -0.000 0.000 0.935 62 K CB -0.008 32.485 32.500 -0.012 0.000 0.715 62 K HN 0.795 nan 8.250 nan 0.000 0.439 63 R N -0.393 120.117 120.500 0.018 0.000 2.750 63 R HA 0.375 4.720 4.340 0.008 0.000 0.281 63 R C -1.208 175.168 176.300 0.126 0.000 0.972 63 R CA -0.864 55.226 56.100 -0.017 0.000 0.912 63 R CB 1.654 31.933 30.300 -0.036 0.000 1.187 63 R HN 0.034 nan 8.270 nan 0.000 0.464 64 F N -1.295 118.693 119.950 0.064 0.000 2.665 64 F HA 0.615 5.147 4.527 0.008 0.000 0.308 64 F C -1.196 174.675 175.800 0.118 0.000 1.112 64 F CA -1.184 56.914 58.000 0.162 0.000 0.972 64 F CB 1.520 40.741 39.000 0.367 0.000 1.295 64 F HN 0.217 nan 8.300 nan 0.000 0.440 65 K N 1.208 121.803 120.400 0.325 0.000 2.312 65 K HA 0.874 5.198 4.320 0.008 0.000 0.236 65 K C -1.664 175.082 176.600 0.244 0.000 1.079 65 K CA -1.393 55.014 56.287 0.200 0.000 0.900 65 K CB 2.550 35.111 32.500 0.101 0.000 1.297 65 K HN 0.490 nan 8.250 nan 0.000 0.498 66 V N 1.455 121.471 119.914 0.169 0.000 2.443 66 V HA 0.387 4.512 4.120 0.008 0.000 0.293 66 V C -0.635 175.527 176.094 0.113 0.000 1.021 66 V CA -0.829 61.548 62.300 0.128 0.000 0.848 66 V CB 1.360 33.262 31.823 0.130 0.000 0.998 66 V HN 0.574 nan 8.190 nan 0.000 0.424 67 R N 3.472 124.006 120.500 0.057 0.000 2.407 67 R HA 0.810 5.155 4.340 0.008 0.000 0.303 67 R C -0.858 175.477 176.300 0.058 0.000 0.981 67 R CA -0.375 55.757 56.100 0.052 0.000 0.905 67 R CB 1.844 32.135 30.300 -0.016 0.000 1.099 67 R HN 0.694 nan 8.270 nan 0.000 0.459 68 V N 0.688 120.656 119.914 0.089 0.000 2.914 68 V HA 0.778 4.903 4.120 0.008 0.000 0.314 68 V C 0.569 176.704 176.094 0.070 0.000 1.084 68 V CA 0.072 62.418 62.300 0.078 0.000 0.963 68 V CB 1.542 33.409 31.823 0.073 0.000 1.025 68 V HN 0.963 nan 8.190 nan 0.000 0.432 69 G N 1.344 110.179 108.800 0.058 0.000 2.143 69 G HA2 -0.217 3.747 3.960 0.008 0.000 0.249 69 G HA3 -0.217 3.747 3.960 0.008 0.000 0.249 69 G C -0.063 174.869 174.900 0.053 0.000 0.981 69 G CA 0.427 45.551 45.100 0.040 0.000 0.665 69 G HN 1.161 nan 8.290 nan 0.000 0.528 70 D N -0.315 120.137 120.400 0.086 0.000 2.308 70 D HA 0.499 5.144 4.640 0.008 0.000 0.251 70 D C 1.498 177.946 176.300 0.246 0.000 1.127 70 D CA -0.447 53.619 54.000 0.111 0.000 0.876 70 D CB 0.522 41.331 40.800 0.015 0.000 1.176 70 D HN 0.303 nan 8.370 nan 0.000 0.446 71 R N 2.533 123.140 120.500 0.178 0.000 2.310 71 R HA 0.145 4.490 4.340 0.008 0.000 0.199 71 R C 0.361 176.790 176.300 0.215 0.000 0.891 71 R CA -0.151 56.046 56.100 0.162 0.000 1.060 71 R CB 0.483 30.807 30.300 0.040 0.000 1.188 71 R HN 0.441 nan 8.270 nan 0.000 0.607 72 N N 0.928 119.728 118.700 0.167 0.000 2.410 72 N HA 0.038 4.783 4.740 0.008 0.000 0.287 72 N C 0.298 175.861 175.510 0.088 0.000 1.044 72 N CA 0.101 53.239 53.050 0.147 0.000 0.881 72 N CB 1.990 40.523 38.487 0.077 0.000 1.405 72 N HN -0.084 nan 8.380 nan 0.000 0.490 73 T N 0.415 115.010 114.554 0.069 0.000 2.951 73 T HA -0.025 4.329 4.350 0.008 0.000 0.268 73 T C 1.258 175.952 174.700 -0.010 0.000 1.073 73 T CA 0.886 62.964 62.100 -0.037 0.000 1.134 73 T CB 0.054 68.862 68.868 -0.101 0.000 0.884 73 T HN 0.549 nan 8.240 nan 0.000 0.479 74 E N 1.336 121.547 120.200 0.019 0.000 2.072 74 E HA 0.004 4.359 4.350 0.008 0.000 0.191 74 E C 1.515 178.120 176.600 0.009 0.000 0.985 74 E CA 1.168 57.577 56.400 0.015 0.000 0.801 74 E CB -0.051 29.663 29.700 0.024 0.000 0.750 74 E HN 0.769 nan 8.360 nan 0.000 0.452 75 Q N 1.658 121.466 119.800 0.014 0.000 2.325 75 Q HA 0.142 4.487 4.340 0.008 0.000 0.262 75 Q C -0.561 175.442 176.000 0.005 0.000 0.968 75 Q CA -0.404 55.405 55.803 0.009 0.000 0.877 75 Q CB 0.574 29.320 28.738 0.012 0.000 1.253 75 Q HN 0.070 nan 8.270 nan 0.000 0.448 76 E N 2.018 122.218 120.200 0.000 0.000 2.127 76 E HA -0.040 4.315 4.350 0.008 0.000 0.295 76 E C -0.353 176.247 176.600 0.000 0.000 1.155 76 E CA 0.078 56.476 56.400 -0.003 0.000 1.201 76 E CB -0.051 29.646 29.700 -0.006 0.000 1.083 76 E HN 0.804 nan 8.360 nan 0.000 0.472 77 E N 0.909 121.112 120.200 0.005 0.000 2.505 77 E HA 0.052 4.407 4.350 0.008 0.000 0.197 77 E C 1.036 177.638 176.600 0.003 0.000 1.111 77 E CA 0.106 56.510 56.400 0.006 0.000 0.887 77 E CB -0.021 29.686 29.700 0.011 0.000 0.913 77 E HN 0.586 nan 8.360 nan 0.000 0.517 78 G N -0.008 108.793 108.800 0.001 0.000 2.804 78 G HA2 -0.265 3.700 3.960 0.008 0.000 0.230 78 G HA3 -0.265 3.700 3.960 0.008 0.000 0.230 78 G C 0.810 175.713 174.900 0.004 0.000 1.386 78 G CA -0.403 44.697 45.100 -0.000 0.000 0.875 78 G HN 0.566 nan 8.290 nan 0.000 0.557 79 G N -1.256 107.547 108.800 0.005 0.000 2.382 79 G HA2 -0.271 3.693 3.960 0.008 0.000 0.259 79 G HA3 -0.271 3.693 3.960 0.008 0.000 0.259 79 G C 0.513 175.424 174.900 0.019 0.000 1.009 79 G CA 1.960 47.066 45.100 0.011 0.000 0.625 79 G HN 1.495 nan 8.290 nan 0.000 0.541 80 E N 0.684 120.893 120.200 0.015 0.000 2.404 80 E HA 0.599 4.954 4.350 0.008 0.000 0.261 80 E C 0.404 177.017 176.600 0.022 0.000 1.074 80 E CA 0.756 57.168 56.400 0.021 0.000 0.917 80 E CB 1.030 30.734 29.700 0.007 0.000 0.965 80 E HN 1.168 nan 8.360 nan 0.000 0.433 81 A N 1.605 124.452 122.820 0.045 0.000 2.517 81 A HA 0.534 4.858 4.320 0.008 0.000 0.297 81 A C -1.403 176.228 177.584 0.078 0.000 1.050 81 A CA -0.682 51.379 52.037 0.040 0.000 0.694 81 A CB 1.354 20.413 19.000 0.098 0.000 1.277 81 A HN 0.320 nan 8.150 nan 0.000 0.400 82 V N 3.775 123.670 119.914 -0.032 0.000 2.459 82 V HA 0.503 4.627 4.120 0.008 0.000 0.295 82 V C -0.494 175.524 176.094 -0.126 0.000 1.029 82 V CA -0.436 61.865 62.300 0.002 0.000 0.874 82 V CB 1.535 33.348 31.823 -0.017 0.000 0.985 82 V HN 0.917 nan 8.190 nan 0.000 0.438 83 H N 2.724 121.792 119.070 -0.003 0.000 2.572 83 H HA 0.454 5.014 4.556 0.008 0.000 0.359 83 H C -0.669 174.660 175.328 0.002 0.000 1.134 83 H CA -0.675 55.367 56.048 -0.009 0.000 1.187 83 H CB 2.446 32.197 29.762 -0.017 0.000 1.597 83 H HN 0.648 nan 8.280 nan 0.000 0.524 84 E N 1.590 121.837 120.200 0.078 0.000 2.343 84 E HA 0.185 4.540 4.350 0.008 0.000 0.269 84 E C -0.365 176.262 176.600 0.045 0.000 1.047 84 E CA -0.615 55.804 56.400 0.033 0.000 0.874 84 E CB 1.716 31.413 29.700 -0.004 0.000 1.033 84 E HN 0.172 nan 8.360 nan 0.000 0.409 85 V N 3.019 122.927 119.914 -0.009 0.000 2.432 85 V HA -0.014 4.110 4.120 0.008 0.000 0.271 85 V C 1.221 177.297 176.094 -0.029 0.000 1.046 85 V CA 0.260 62.554 62.300 -0.010 0.000 0.945 85 V CB 1.047 32.825 31.823 -0.076 0.000 0.992 85 V HN 0.813 nan 8.190 nan 0.000 0.471 86 E N 4.346 124.546 120.200 0.000 0.000 2.102 86 E HA 0.052 4.407 4.350 0.008 0.000 0.190 86 E C -0.073 176.518 176.600 -0.014 0.000 0.971 86 E CA 0.661 57.054 56.400 -0.012 0.000 0.821 86 E CB 0.634 30.330 29.700 -0.007 0.000 0.777 86 E HN 0.529 nan 8.360 nan 0.000 0.460 87 V N 1.839 121.758 119.914 0.008 0.000 2.612 87 V HA 0.217 4.342 4.120 0.008 0.000 0.301 87 V C -0.790 175.342 176.094 0.063 0.000 1.059 87 V CA -0.946 61.369 62.300 0.025 0.000 0.886 87 V CB 1.630 33.471 31.823 0.031 0.000 1.007 87 V HN 0.082 nan 8.190 nan 0.000 0.426 88 V N 7.010 126.959 119.914 0.059 0.000 2.364 88 V HA 0.587 4.712 4.120 0.008 0.000 0.272 88 V C -0.216 175.941 176.094 0.105 0.000 1.036 88 V CA 0.021 62.384 62.300 0.106 0.000 0.880 88 V CB 0.934 32.831 31.823 0.124 0.000 0.991 88 V HN 0.729 nan 8.190 nan 0.000 0.460 89 I N 7.353 128.005 120.570 0.137 0.000 2.347 89 I HA 0.422 4.596 4.170 0.008 0.000 0.283 89 I C 0.273 176.550 176.117 0.267 0.000 1.058 89 I CA -0.298 61.090 61.300 0.147 0.000 1.202 89 I CB 0.764 38.798 38.000 0.057 0.000 1.386 89 I HN 0.608 nan 8.210 nan 0.000 0.475 90 K N 5.000 125.538 120.400 0.229 0.000 2.174 90 K HA 0.204 4.529 4.320 0.008 0.000 0.275 90 K C 0.029 176.821 176.600 0.319 0.000 1.015 90 K CA -0.622 55.801 56.287 0.227 0.000 0.933 90 K CB 0.831 33.407 32.500 0.128 0.000 1.025 90 K HN 0.446 nan 8.250 nan 0.000 0.463 91 H N 4.353 123.484 119.070 0.103 0.000 3.046 91 H HA -0.056 4.505 4.556 0.008 0.000 0.303 91 H C 0.925 176.285 175.328 0.053 0.000 1.002 91 H CA 0.645 56.645 56.048 -0.079 0.000 1.460 91 H CB 0.775 30.190 29.762 -0.579 0.000 1.493 91 H HN 0.744 nan 8.280 nan 0.000 0.559 92 N N 5.066 123.872 118.700 0.175 0.000 2.453 92 N HA -0.130 4.615 4.740 0.008 0.000 0.183 92 N C 0.844 176.407 175.510 0.088 0.000 1.041 92 N CA 0.652 53.789 53.050 0.146 0.000 0.900 92 N CB 0.044 38.587 38.487 0.094 0.000 0.961 92 N HN 0.516 nan 8.380 nan 0.000 0.443 93 R N -0.259 120.272 120.500 0.050 0.000 2.310 93 R HA 0.078 4.422 4.340 0.008 0.000 0.202 93 R C -0.080 176.070 176.300 -0.250 0.000 0.933 93 R CA -0.475 55.391 56.100 -0.391 0.000 1.054 93 R CB -0.423 29.079 30.300 -1.329 0.000 0.985 93 R HN 0.181 nan 8.270 nan 0.000 0.489 94 F N 2.223 122.128 119.950 -0.074 0.000 2.623 94 F HA -0.062 4.470 4.527 0.007 0.000 0.383 94 F C -0.240 175.560 175.800 -0.001 0.000 1.077 94 F CA 0.524 58.533 58.000 0.015 0.000 1.268 94 F CB 0.603 39.627 39.000 0.041 0.000 1.053 94 F HN -0.246 nan 8.300 nan 0.000 0.571 95 T N 7.669 121.751 114.554 -0.787 0.000 2.833 95 T HA 0.223 4.577 4.350 0.008 0.000 0.297 95 T C 0.916 175.111 174.700 -0.841 0.000 1.015 95 T CA -0.746 60.960 62.100 -0.656 0.000 0.963 95 T CB 1.451 70.175 68.868 -0.240 0.000 0.955 95 T HN 0.632 nan 8.240 nan 0.000 0.449 96 K N 1.709 121.632 120.400 -0.794 0.000 2.103 96 K HA -0.149 4.175 4.320 0.008 0.000 0.207 96 K C 2.153 178.637 176.600 -0.192 0.000 1.048 96 K CA 1.262 57.257 56.287 -0.487 0.000 0.930 96 K CB 0.179 32.487 32.500 -0.321 0.000 0.716 96 K HN 0.589 nan 8.250 nan 0.000 0.444 97 E N 0.227 120.294 120.200 -0.222 0.000 2.208 97 E HA -0.124 4.231 4.350 0.008 0.000 0.193 97 E C 1.734 178.170 176.600 -0.274 0.000 0.988 97 E CA 1.701 57.971 56.400 -0.217 0.000 0.828 97 E CB -0.381 29.220 29.700 -0.165 0.000 0.763 97 E HN 0.460 nan 8.360 nan 0.000 0.478 98 T N -3.856 110.576 114.554 -0.204 0.000 3.000 98 T HA 0.023 4.378 4.350 0.008 0.000 0.248 98 T C 0.285 174.917 174.700 -0.113 0.000 1.034 98 T CA 0.036 62.018 62.100 -0.196 0.000 1.060 98 T CB -0.242 68.585 68.868 -0.068 0.000 0.983 98 T HN 0.008 nan 8.240 nan 0.000 0.482 99 Y N 1.043 121.185 120.300 -0.264 0.000 4.490 99 Y HA -0.112 4.442 4.550 0.008 0.000 0.233 99 Y C 0.255 176.249 175.900 0.157 0.000 1.101 99 Y CA -0.161 57.931 58.100 -0.013 0.000 2.010 99 Y CB -2.577 35.823 38.460 -0.100 0.000 1.622 99 Y HN 0.425 nan 8.280 nan 0.000 0.675 100 D N -0.285 120.245 120.400 0.217 0.000 2.399 100 D HA 0.259 4.904 4.640 0.008 0.000 0.241 100 D C 0.587 177.121 176.300 0.390 0.000 1.133 100 D CA 0.490 54.648 54.000 0.262 0.000 0.890 100 D CB 0.060 41.026 40.800 0.276 0.000 1.201 100 D HN 0.072 nan 8.370 nan 0.000 0.432 101 F N 0.425 120.429 119.950 0.091 0.000 3.074 101 F HA -0.238 4.294 4.527 0.008 0.000 0.287 101 F C 0.503 176.241 175.800 -0.102 0.000 0.932 101 F CA 0.387 58.271 58.000 -0.193 0.000 0.995 101 F CB -1.401 37.395 39.000 -0.339 0.000 0.966 101 F HN 0.337 nan 8.300 nan 0.000 0.721 102 D N 2.137 122.618 120.400 0.134 0.000 2.551 102 D HA 0.448 5.093 4.640 0.008 0.000 0.223 102 D C 0.031 176.251 176.300 -0.134 0.000 1.144 102 D CA 0.399 54.446 54.000 0.077 0.000 1.025 102 D CB -0.030 40.898 40.800 0.213 0.000 1.085 102 D HN 0.459 nan 8.370 nan 0.000 0.506 103 I N 0.614 121.021 120.570 -0.272 0.000 2.841 103 I HA 0.681 4.855 4.170 0.008 0.000 0.298 103 I C -1.963 174.064 176.117 -0.150 0.000 1.304 103 I CA -0.619 60.525 61.300 -0.260 0.000 1.019 103 I CB 1.805 39.500 38.000 -0.508 0.000 1.282 103 I HN 0.229 nan 8.210 nan 0.000 0.432 104 A N 5.587 128.435 122.820 0.048 0.000 2.594 104 A HA 0.772 5.096 4.320 0.008 0.000 0.295 104 A C -2.012 175.748 177.584 0.294 0.000 1.071 104 A CA -0.501 51.672 52.037 0.227 0.000 0.685 104 A CB 1.847 20.896 19.000 0.082 0.000 1.285 104 A HN 0.423 nan 8.150 nan 0.000 0.405 105 V N 1.728 121.841 119.914 0.330 0.000 2.555 105 V HA 0.558 4.683 4.120 0.008 0.000 0.302 105 V C -0.481 175.750 176.094 0.229 0.000 1.038 105 V CA -0.412 62.027 62.300 0.231 0.000 0.887 105 V CB 1.473 33.349 31.823 0.089 0.000 0.991 105 V HN 0.717 nan 8.190 nan 0.000 0.434 106 L N 4.546 125.920 121.223 0.251 0.000 2.313 106 L HA 0.641 4.986 4.340 0.008 0.000 0.283 106 L C 0.032 177.041 176.870 0.233 0.000 1.013 106 L CA -0.524 54.452 54.840 0.227 0.000 0.816 106 L CB 1.679 43.866 42.059 0.213 0.000 1.236 106 L HN 0.598 nan 8.230 nan 0.000 0.419 107 R N 3.509 124.101 120.500 0.153 0.000 2.312 107 R HA 0.614 4.958 4.340 0.008 0.000 0.311 107 R C -1.096 175.197 176.300 -0.011 0.000 1.004 107 R CA -0.538 55.525 56.100 -0.061 0.000 0.902 107 R CB 0.896 31.145 30.300 -0.085 0.000 1.073 107 R HN 0.598 nan 8.270 nan 0.000 0.457 108 L N 4.806 126.034 121.223 0.009 0.000 2.357 108 L HA 0.275 4.619 4.340 0.008 0.000 0.273 108 L C 1.408 178.379 176.870 0.169 0.000 1.080 108 L CA -0.565 54.328 54.840 0.089 0.000 0.803 108 L CB 1.545 43.629 42.059 0.042 0.000 1.174 108 L HN 0.708 nan 8.230 nan 0.000 0.443 109 K N 0.397 120.871 120.400 0.123 0.000 2.057 109 K HA -0.063 4.261 4.320 0.008 0.000 0.207 109 K C 0.572 177.289 176.600 0.195 0.000 1.049 109 K CA 1.338 57.694 56.287 0.116 0.000 0.931 109 K CB -0.022 32.510 32.500 0.053 0.000 0.714 109 K HN 0.808 nan 8.250 nan 0.000 0.440 110 T N -0.317 114.346 114.554 0.181 0.000 2.908 110 T HA 0.393 4.747 4.350 0.008 0.000 0.290 110 T C -2.938 171.736 174.700 -0.044 0.000 1.034 110 T CA -2.622 59.555 62.100 0.129 0.000 1.010 110 T CB 2.134 71.031 68.868 0.049 0.000 1.068 110 T HN -0.244 nan 8.240 nan 0.000 0.481 111 P HA 0.272 nan 4.420 nan 0.000 0.268 111 P C -0.319 176.752 177.300 -0.383 0.000 1.205 111 P CA -0.388 62.219 63.100 -0.821 0.000 0.771 111 P CB 0.243 31.556 31.700 -0.646 0.000 0.858 112 I N 1.915 122.137 120.570 -0.580 0.000 2.529 112 I HA 0.049 4.224 4.170 0.008 0.000 0.284 112 I C 0.712 176.562 176.117 -0.446 0.000 1.082 112 I CA 0.392 61.421 61.300 -0.452 0.000 1.406 112 I CB 0.334 38.092 38.000 -0.403 0.000 1.405 112 I HN 0.202 nan 8.210 nan 0.000 0.548 113 T N 7.072 121.503 114.554 -0.205 0.000 2.727 113 T HA 0.323 4.677 4.350 0.008 0.000 0.298 113 T C -0.100 174.556 174.700 -0.074 0.000 0.942 113 T CA -0.356 61.619 62.100 -0.208 0.000 0.997 113 T CB -0.160 68.663 68.868 -0.074 0.000 0.917 113 T HN 0.068 nan 8.240 nan 0.000 0.487 114 F N 4.526 124.461 119.950 -0.025 0.000 2.506 114 F HA 0.494 5.026 4.527 0.008 0.000 0.351 114 F C 1.367 177.162 175.800 -0.009 0.000 1.136 114 F CA -0.838 57.154 58.000 -0.014 0.000 1.298 114 F CB 0.295 39.294 39.000 -0.002 0.000 1.145 114 F HN 0.581 nan 8.300 nan 0.000 0.593 115 R N 1.079 121.695 120.500 0.194 0.000 2.921 115 R HA 0.520 4.865 4.340 0.008 0.000 0.268 115 R C -1.339 174.987 176.300 0.043 0.000 1.008 115 R CA -1.234 54.921 56.100 0.090 0.000 0.876 115 R CB 0.671 31.008 30.300 0.062 0.000 1.395 115 R HN 0.376 nan 8.270 nan 0.000 0.443 116 M N 2.666 122.274 119.600 0.015 0.000 2.284 116 M HA 0.143 4.627 4.480 0.008 0.000 0.351 116 M C -0.216 176.064 176.300 -0.034 0.000 1.443 116 M CA 0.969 56.258 55.300 -0.018 0.000 1.031 116 M CB -0.593 31.997 32.600 -0.017 0.000 1.893 116 M HN 0.731 nan 8.290 nan 0.000 0.456 117 N N 2.074 120.725 118.700 -0.082 0.000 2.948 117 N HA -0.140 4.605 4.740 0.008 0.000 0.239 117 N C -1.304 174.146 175.510 -0.100 0.000 0.954 117 N CA 0.970 53.949 53.050 -0.118 0.000 0.941 117 N CB -1.168 37.273 38.487 -0.077 0.000 1.101 117 N HN 0.487 nan 8.380 nan 0.000 0.579 118 V N 0.150 120.033 119.914 -0.051 0.000 2.501 118 V HA 0.809 4.933 4.120 0.008 0.000 0.277 118 V C -0.266 175.841 176.094 0.023 0.000 1.004 118 V CA -0.194 62.121 62.300 0.024 0.000 0.862 118 V CB 1.550 33.439 31.823 0.111 0.000 1.035 118 V HN 0.367 nan 8.190 nan 0.000 0.448 119 A N 6.434 129.188 122.820 -0.110 0.000 2.589 119 A HA 0.969 5.293 4.320 0.008 0.000 0.296 119 A C -3.285 174.195 177.584 -0.174 0.000 1.062 119 A CA -1.348 50.479 52.037 -0.350 0.000 0.686 119 A CB 2.434 21.317 19.000 -0.196 0.000 1.282 119 A HN 0.415 nan 8.150 nan 0.000 0.404 120 P HA 0.456 nan 4.420 nan 0.000 0.275 120 P C -0.050 177.272 177.300 0.038 0.000 1.228 120 P CA 0.171 63.210 63.100 -0.101 0.000 0.786 120 P CB 1.358 32.941 31.700 -0.195 0.000 0.927 121 A N 2.636 125.445 122.820 -0.020 0.000 2.286 121 A HA 0.378 4.702 4.320 0.008 0.000 0.286 121 A C 0.047 177.475 177.584 -0.261 0.000 1.097 121 A CA -0.408 51.382 52.037 -0.413 0.000 0.821 121 A CB 0.068 18.642 19.000 -0.710 0.000 1.076 121 A HN 0.624 nan 8.150 nan 0.000 0.490 122 C N 1.424 120.502 119.300 -0.370 0.000 2.435 122 C HA 0.469 4.934 4.460 0.008 0.000 0.375 122 C C 0.890 175.888 174.990 0.013 0.000 1.281 122 C CA -0.357 58.523 59.018 -0.229 0.000 1.963 122 C CB -1.120 26.295 27.740 -0.541 0.000 2.490 122 C HN 0.713 nan 8.230 nan 0.000 0.557 123 L N 2.010 123.292 121.223 0.098 0.000 2.543 123 L HA 0.374 4.719 4.340 0.008 0.000 0.231 123 L C 0.677 177.705 176.870 0.264 0.000 1.194 123 L CA -0.339 54.606 54.840 0.175 0.000 0.823 123 L CB 0.278 42.413 42.059 0.127 0.000 1.374 123 L HN 0.619 nan 8.230 nan 0.000 0.507 124 E N -0.050 120.221 120.200 0.118 0.000 2.231 124 E HA 0.175 4.530 4.350 0.008 0.000 0.277 124 E C 0.310 176.986 176.600 0.127 0.000 0.999 124 E CA -0.491 55.963 56.400 0.090 0.000 0.827 124 E CB 2.126 31.841 29.700 0.026 0.000 1.101 124 E HN 0.375 nan 8.360 nan 0.000 0.393 125 R N 2.145 122.690 120.500 0.075 0.000 2.070 125 R HA -0.176 4.169 4.340 0.008 0.000 0.232 125 R C 0.914 177.217 176.300 0.006 0.000 1.138 125 R CA 1.938 58.061 56.100 0.038 0.000 0.936 125 R CB 0.007 30.320 30.300 0.023 0.000 0.839 125 R HN 0.533 nan 8.270 nan 0.000 0.429 126 D N -0.557 119.854 120.400 0.017 0.000 2.117 126 D HA -0.198 4.447 4.640 0.008 0.000 0.197 126 D C 1.444 177.732 176.300 -0.021 0.000 0.987 126 D CA 1.061 55.053 54.000 -0.013 0.000 0.829 126 D CB -0.545 40.256 40.800 0.001 0.000 0.961 126 D HN 0.385 nan 8.370 nan 0.000 0.460 127 W N 2.021 123.226 121.300 -0.160 0.000 2.355 127 W HA -0.144 4.521 4.660 0.008 0.000 0.309 127 W C 2.367 178.719 176.519 -0.277 0.000 1.206 127 W CA 2.392 59.604 57.345 -0.222 0.000 1.284 127 W CB -0.369 28.947 29.460 -0.240 0.000 1.145 127 W HN -0.037 nan 8.180 nan 0.000 0.502 128 A N 0.215 122.922 122.820 -0.189 0.000 1.972 128 A HA -0.202 4.123 4.320 0.008 0.000 0.219 128 A C 1.817 179.136 177.584 -0.441 0.000 1.169 128 A CA 1.833 53.616 52.037 -0.423 0.000 0.635 128 A CB -0.733 18.187 19.000 -0.134 0.000 0.810 128 A HN 0.526 nan 8.150 nan 0.000 0.446 129 E N 0.445 120.458 120.200 -0.312 0.000 2.047 129 E HA -0.122 4.233 4.350 0.008 0.000 0.191 129 E C 1.645 178.027 176.600 -0.364 0.000 0.987 129 E CA 1.350 57.570 56.400 -0.300 0.000 0.799 129 E CB -0.279 29.299 29.700 -0.203 0.000 0.752 129 E HN 0.694 nan 8.360 nan 0.000 0.449 130 S N 0.874 116.346 115.700 -0.380 0.000 2.967 130 S HA 0.048 4.523 4.470 0.008 0.000 0.254 130 S C 1.003 175.294 174.600 -0.515 0.000 1.089 130 S CA -0.113 57.860 58.200 -0.379 0.000 1.183 130 S CB -0.130 62.890 63.200 -0.300 0.000 0.848 130 S HN 0.147 nan 8.310 nan 0.000 0.477 131 M N 0.327 119.554 119.600 -0.622 0.000 2.785 131 M HA -0.216 4.269 4.480 0.008 0.000 0.151 131 M C 1.206 177.002 176.300 -0.839 0.000 0.687 131 M CA 2.008 56.765 55.300 -0.905 0.000 0.550 131 M CB -3.315 28.872 32.600 -0.689 0.000 2.023 131 M HN 0.820 nan 8.290 nan 0.000 0.337 132 T N -3.628 110.589 114.554 -0.562 0.000 3.040 132 T HA 0.199 4.553 4.350 0.008 0.000 0.250 132 T C 0.871 175.411 174.700 -0.265 0.000 1.058 132 T CA -0.158 61.711 62.100 -0.386 0.000 0.988 132 T CB 0.552 69.238 68.868 -0.303 0.000 0.993 132 T HN 0.476 nan 8.240 nan 0.000 0.519 133 Q N 1.283 120.939 119.800 -0.241 0.000 2.471 133 Q HA 0.297 4.641 4.340 0.008 0.000 0.223 133 Q C 0.743 176.794 176.000 0.084 0.000 1.045 133 Q CA -0.030 55.746 55.803 -0.045 0.000 0.956 133 Q CB 0.998 29.757 28.738 0.035 0.000 1.249 133 Q HN 0.241 nan 8.270 nan 0.000 0.549 134 K N -0.001 120.459 120.400 0.101 0.000 2.062 134 K HA -0.064 4.261 4.320 0.008 0.000 0.205 134 K C 1.117 177.820 176.600 0.172 0.000 1.051 134 K CA 1.418 57.774 56.287 0.116 0.000 0.941 134 K CB 0.129 32.663 32.500 0.056 0.000 0.719 134 K HN 0.801 nan 8.250 nan 0.000 0.440 135 T N -2.841 111.792 114.554 0.132 0.000 2.901 135 T HA 0.721 5.075 4.350 0.008 0.000 0.293 135 T C -0.062 174.590 174.700 -0.081 0.000 1.084 135 T CA -0.777 61.314 62.100 -0.014 0.000 1.008 135 T CB 2.237 71.097 68.868 -0.013 0.000 1.170 135 T HN 0.131 nan 8.240 nan 0.000 0.509 136 G N -0.033 108.597 108.800 -0.283 0.000 2.798 136 G HA2 0.699 4.663 3.960 0.008 0.000 0.286 136 G HA3 0.699 4.663 3.960 0.008 0.000 0.286 136 G C -1.732 172.951 174.900 -0.363 0.000 1.389 136 G CA -1.015 43.870 45.100 -0.360 0.000 0.894 136 G HN 0.799 nan 8.290 nan 0.000 0.488 137 I N -0.036 120.312 120.570 -0.371 0.000 2.465 137 I HA 0.540 4.714 4.170 0.008 0.000 0.291 137 I C -0.238 175.732 176.117 -0.244 0.000 1.014 137 I CA -0.981 60.194 61.300 -0.210 0.000 1.093 137 I CB 2.013 39.999 38.000 -0.024 0.000 1.267 137 I HN 0.307 nan 8.210 nan 0.000 0.431 138 V N 5.788 125.639 119.914 -0.104 0.000 2.715 138 V HA 0.900 5.024 4.120 0.008 0.000 0.310 138 V C -0.568 175.556 176.094 0.049 0.000 1.054 138 V CA -0.028 62.301 62.300 0.050 0.000 0.928 138 V CB 2.093 34.044 31.823 0.212 0.000 1.007 138 V HN 0.908 nan 8.190 nan 0.000 0.437 139 S N 3.612 119.353 115.700 0.068 0.000 2.588 139 S HA 1.038 5.513 4.470 0.008 0.000 0.275 139 S C -0.377 174.220 174.600 -0.004 0.000 1.130 139 S CA -0.189 58.011 58.200 -0.000 0.000 0.855 139 S CB 1.740 64.926 63.200 -0.024 0.000 1.116 139 S HN 2.063 nan 8.310 nan 0.000 0.472 140 G N -0.305 108.436 108.800 -0.099 0.000 2.316 140 G HA2 0.432 4.396 3.960 0.008 0.000 0.296 140 G HA3 0.432 4.396 3.960 0.008 0.000 0.296 140 G C -1.213 173.576 174.900 -0.185 0.000 1.399 140 G CA -0.900 44.155 45.100 -0.075 0.000 0.833 140 G HN 0.552 nan 8.290 nan 0.000 0.565 141 F N 1.632 121.583 119.950 0.000 0.000 2.660 141 F HA 0.383 4.915 4.527 0.008 0.000 0.297 141 F C 1.874 177.683 175.800 0.016 0.000 1.132 141 F CA 0.305 58.307 58.000 0.003 0.000 1.372 141 F CB 0.532 39.529 39.000 -0.005 0.000 1.003 141 F HN 0.636 nan 8.300 nan 0.000 0.524 142 G N 0.354 109.237 108.800 0.138 0.000 2.683 142 G HA2 0.163 4.127 3.960 0.008 0.000 0.260 142 G HA3 0.163 4.127 3.960 0.008 0.000 0.260 142 G C 0.104 175.061 174.900 0.096 0.000 1.238 142 G CA -0.768 44.400 45.100 0.112 0.000 0.934 142 G HN 0.160 nan 8.290 nan 0.000 0.534 143 R N -0.722 119.831 120.500 0.089 0.000 2.583 143 R HA 0.023 4.368 4.340 0.008 0.000 0.274 143 R C 1.607 177.953 176.300 0.078 0.000 0.998 143 R CA 0.874 57.026 56.100 0.088 0.000 1.081 143 R CB 0.281 30.635 30.300 0.089 0.000 0.940 143 R HN 0.687 nan 8.270 nan 0.000 0.413 144 T N -1.127 113.480 114.554 0.089 0.000 3.129 144 T HA 0.009 4.364 4.350 0.008 0.000 0.251 144 T C 0.610 175.384 174.700 0.124 0.000 1.117 144 T CA 0.462 62.612 62.100 0.082 0.000 1.034 144 T CB -0.039 68.874 68.868 0.075 0.000 0.968 144 T HN 0.589 nan 8.240 nan 0.000 0.526 148 K N 1.005 121.653 120.400 0.412 0.000 2.417 148 K HA 0.223 4.548 4.320 0.008 0.000 0.196 148 K C 0.751 177.423 176.600 0.120 0.000 1.023 148 K CA 0.411 56.833 56.287 0.224 0.000 1.122 148 K CB 1.235 33.831 32.500 0.160 0.000 0.850 148 K HN 0.100 nan 8.250 nan 0.000 0.521 149 G N 0.954 109.868 108.800 0.189 0.000 2.773 149 G HA2 0.363 4.327 3.960 0.008 0.000 0.186 149 G HA3 0.363 4.327 3.960 0.008 0.000 0.186 149 G C -0.927 174.021 174.900 0.079 0.000 1.411 149 G CA -0.432 44.724 45.100 0.093 0.000 1.054 149 G HN 0.090 nan 8.290 nan 0.000 0.579 150 R N -0.625 119.922 120.500 0.078 0.000 2.621 150 R HA 0.278 4.622 4.340 0.008 0.000 0.284 150 R C -0.573 175.774 176.300 0.078 0.000 0.998 150 R CA -0.579 55.561 56.100 0.067 0.000 0.895 150 R CB 1.625 31.953 30.300 0.047 0.000 1.195 150 R HN 0.522 nan 8.270 nan 0.000 0.450 151 Q N 1.540 121.390 119.800 0.082 0.000 2.308 151 Q HA -0.049 4.295 4.340 0.008 0.000 0.313 151 Q C -0.357 175.707 176.000 0.106 0.000 1.075 151 Q CA 0.845 56.708 55.803 0.099 0.000 0.995 151 Q CB 0.891 29.691 28.738 0.103 0.000 1.107 151 Q HN 0.462 nan 8.270 nan 0.000 0.380 152 S N 1.310 117.082 115.700 0.120 0.000 2.549 152 S HA 0.005 4.479 4.470 0.008 0.000 0.286 152 S C 1.277 175.995 174.600 0.196 0.000 1.314 152 S CA 0.081 58.354 58.200 0.122 0.000 1.062 152 S CB 0.586 63.834 63.200 0.081 0.000 0.865 152 S HN 0.719 nan 8.310 nan 0.000 0.498 153 T N 2.896 117.545 114.554 0.158 0.000 3.113 153 T HA 0.229 4.584 4.350 0.008 0.000 0.256 153 T C 0.505 175.372 174.700 0.278 0.000 1.131 153 T CA 0.064 62.274 62.100 0.183 0.000 1.074 153 T CB -0.042 68.886 68.868 0.099 0.000 0.944 153 T HN 0.491 nan 8.240 nan 0.000 0.516 154 R N 0.741 121.364 120.500 0.205 0.000 2.670 154 R HA 0.515 4.860 4.340 0.008 0.000 0.289 154 R C -1.076 175.100 176.300 -0.207 0.000 0.965 154 R CA -1.148 55.007 56.100 0.091 0.000 0.899 154 R CB 1.769 32.083 30.300 0.022 0.000 1.173 154 R HN 0.184 nan 8.270 nan 0.000 0.456 155 L N 2.489 123.412 121.223 -0.500 0.000 2.462 155 L HA 0.140 4.485 4.340 0.008 0.000 0.272 155 L C -0.339 176.279 176.870 -0.419 0.000 1.166 155 L CA 1.018 55.326 54.840 -0.886 0.000 0.880 155 L CB 0.110 41.718 42.059 -0.752 0.000 1.142 155 L HN 0.438 nan 8.230 nan 0.000 0.473 156 K N 6.089 126.272 120.400 -0.360 0.000 2.328 156 K HA 0.705 5.029 4.320 0.008 0.000 0.246 156 K C -0.843 175.667 176.600 -0.151 0.000 0.955 156 K CA -0.781 55.391 56.287 -0.191 0.000 0.817 156 K CB 2.111 34.539 32.500 -0.120 0.000 1.208 156 K HN 0.710 nan 8.250 nan 0.000 0.432 157 M N 0.883 120.422 119.600 -0.102 0.000 2.727 157 M HA 0.673 5.158 4.480 0.008 0.000 0.300 157 M C -1.274 175.002 176.300 -0.039 0.000 1.246 157 M CA -1.131 54.129 55.300 -0.068 0.000 0.835 157 M CB 2.087 34.642 32.600 -0.076 0.000 1.755 157 M HN 0.451 nan 8.290 nan 0.000 0.473 158 L N 1.255 122.464 121.223 -0.023 0.000 2.676 158 L HA 0.400 4.744 4.340 0.008 0.000 0.262 158 L C -1.503 175.355 176.870 -0.019 0.000 0.932 158 L CA -0.228 54.606 54.840 -0.011 0.000 0.932 158 L CB 2.368 44.432 42.059 0.008 0.000 1.355 158 L HN 1.049 nan 8.230 nan 0.000 0.421 159 E N 3.869 124.059 120.200 -0.016 0.000 2.257 159 E HA 0.429 4.784 4.350 0.008 0.000 0.278 159 E C -1.035 175.545 176.600 -0.033 0.000 1.049 159 E CA -0.477 55.906 56.400 -0.029 0.000 0.876 159 E CB 1.145 30.840 29.700 -0.007 0.000 1.035 159 E HN 0.401 nan 8.360 nan 0.000 0.419 160 V N 2.446 122.313 119.914 -0.078 0.000 2.531 160 V HA 0.577 4.702 4.120 0.008 0.000 0.301 160 V C -2.653 173.370 176.094 -0.120 0.000 1.034 160 V CA -2.852 59.411 62.300 -0.062 0.000 0.865 160 V CB 1.301 33.107 31.823 -0.029 0.000 0.995 160 V HN 0.601 nan 8.190 nan 0.000 0.424 161 P HA 0.254 nan 4.420 nan 0.000 0.268 161 P C -1.018 176.228 177.300 -0.090 0.000 1.205 161 P CA 0.195 63.266 63.100 -0.048 0.000 0.771 161 P CB 0.111 31.816 31.700 0.008 0.000 0.858 162 Y N 0.806 121.100 120.300 -0.010 0.000 2.425 162 Y HA 0.176 4.731 4.550 0.009 0.000 0.331 162 Y C 0.790 176.636 175.900 -0.090 0.000 1.157 162 Y CA 0.352 58.429 58.100 -0.037 0.000 1.372 162 Y CB 0.302 38.703 38.460 -0.099 0.000 1.253 162 Y HN 0.054 nan 8.280 nan 0.000 0.536 163 V N 5.040 124.970 119.914 0.026 0.000 2.435 163 V HA 0.121 4.245 4.120 0.008 0.000 0.290 163 V C -0.061 175.993 176.094 -0.065 0.000 1.030 163 V CA -1.261 60.947 62.300 -0.153 0.000 0.881 163 V CB 1.304 32.805 31.823 -0.536 0.000 0.983 163 V HN 0.809 nan 8.190 nan 0.000 0.445 164 D N 4.665 125.026 120.400 -0.066 0.000 2.419 164 D HA -0.049 4.596 4.640 0.008 0.000 0.236 164 D C 1.037 177.316 176.300 -0.035 0.000 1.165 164 D CA -0.402 53.569 54.000 -0.048 0.000 0.882 164 D CB 1.432 42.207 40.800 -0.043 0.000 1.201 164 D HN 0.494 nan 8.370 nan 0.000 0.443 165 R N 1.728 122.216 120.500 -0.020 0.000 2.083 165 R HA -0.202 4.142 4.340 0.008 0.000 0.237 165 R C 1.671 177.978 176.300 0.012 0.000 1.137 165 R CA 1.632 57.734 56.100 0.004 0.000 0.951 165 R CB -0.102 30.199 30.300 0.001 0.000 0.851 165 R HN 0.484 nan 8.270 nan 0.000 0.434 166 N N 0.170 118.873 118.700 0.005 0.000 2.043 166 N HA -0.139 4.606 4.740 0.008 0.000 0.193 166 N C 1.834 177.363 175.510 0.031 0.000 1.037 166 N CA 1.785 54.845 53.050 0.017 0.000 0.851 166 N CB -0.600 37.892 38.487 0.008 0.000 1.027 166 N HN 0.129 nan 8.380 nan 0.000 0.422 167 S N 0.527 116.241 115.700 0.023 0.000 2.368 167 S HA -0.215 4.260 4.470 0.008 0.000 0.226 167 S C 2.291 176.946 174.600 0.092 0.000 1.044 167 S CA 1.313 59.545 58.200 0.053 0.000 1.062 167 S CB -0.777 62.432 63.200 0.014 0.000 0.931 167 S HN 0.580 nan 8.310 nan 0.000 0.440 168 c N 2.183 120.803 118.600 0.034 0.000 2.388 168 c HA -0.182 4.393 4.570 0.008 0.000 0.277 168 c C 2.507 176.667 174.090 0.116 0.000 1.210 168 c CA 1.557 57.927 56.329 0.069 0.000 1.743 168 c CB -1.313 41.209 42.510 0.020 0.000 2.047 168 c HN 0.607 nan 8.230 nan 0.000 0.458 169 K N 0.698 121.150 120.400 0.087 0.000 2.009 169 K HA -0.194 4.130 4.320 0.008 0.000 0.210 169 K C 1.793 178.443 176.600 0.084 0.000 1.049 169 K CA 2.024 58.365 56.287 0.091 0.000 0.929 169 K CB -0.578 31.963 32.500 0.068 0.000 0.714 169 K HN 0.675 nan 8.250 nan 0.000 0.440 170 L N 0.391 121.657 121.223 0.072 0.000 2.201 170 L HA -0.039 4.306 4.340 0.008 0.000 0.212 170 L C 2.067 178.975 176.870 0.063 0.000 1.105 170 L CA 1.960 56.833 54.840 0.056 0.000 0.775 170 L CB -1.085 41.002 42.059 0.046 0.000 0.913 170 L HN 0.112 nan 8.230 nan 0.000 0.440 171 S N -1.625 114.140 115.700 0.107 0.000 2.515 171 S HA 0.029 4.504 4.470 0.008 0.000 0.231 171 S C 1.145 175.787 174.600 0.069 0.000 0.987 171 S CA 0.299 58.559 58.200 0.099 0.000 0.936 171 S CB -0.723 62.599 63.200 0.203 0.000 0.766 171 S HN 0.569 nan 8.310 nan 0.000 0.528 172 S N 0.119 115.872 115.700 0.089 0.000 2.475 172 S HA 0.522 4.997 4.470 0.008 0.000 0.298 172 S C 0.721 175.327 174.600 0.011 0.000 1.119 172 S CA -0.696 57.571 58.200 0.111 0.000 1.085 172 S CB 1.523 64.852 63.200 0.214 0.000 1.028 172 S HN 0.322 nan 8.310 nan 0.000 0.489 173 S N 3.243 118.882 115.700 -0.102 0.000 2.522 173 S HA 0.231 4.706 4.470 0.008 0.000 0.227 173 S C -0.339 173.837 174.600 -0.706 0.000 0.986 173 S CA 0.505 58.431 58.200 -0.456 0.000 0.929 173 S CB -0.226 62.548 63.200 -0.711 0.000 0.769 173 S HN 0.639 nan 8.310 nan 0.000 0.529 174 F N 0.268 120.273 119.950 0.091 0.000 2.611 174 F HA 0.482 5.013 4.527 0.007 0.000 0.324 174 F C 0.179 176.041 175.800 0.103 0.000 1.061 174 F CA -1.713 56.301 58.000 0.024 0.000 0.954 174 F CB 0.471 39.374 39.000 -0.161 0.000 1.301 174 F HN -0.167 nan 8.300 nan 0.000 0.482 175 I N 3.923 124.639 120.570 0.245 0.000 2.742 175 I HA -0.047 4.128 4.170 0.008 0.000 0.287 175 I C -0.046 176.236 176.117 0.275 0.000 1.186 175 I CA 0.354 61.765 61.300 0.186 0.000 1.417 175 I CB -0.250 37.817 38.000 0.112 0.000 1.377 175 I HN 0.240 nan 8.210 nan 0.000 0.556 176 I N 7.122 127.841 120.570 0.249 0.000 2.287 176 I HA 0.079 4.253 4.170 0.008 0.000 0.290 176 I C 1.120 177.336 176.117 0.164 0.000 1.069 176 I CA -0.254 61.196 61.300 0.251 0.000 1.237 176 I CB 0.486 38.597 38.000 0.186 0.000 1.418 176 I HN 0.548 nan 8.210 nan 0.000 0.481 177 T N 2.955 117.608 114.554 0.165 0.000 2.754 177 T HA 0.122 4.476 4.350 0.008 0.000 0.286 177 T C 1.170 175.910 174.700 0.067 0.000 0.997 177 T CA -0.437 61.724 62.100 0.101 0.000 0.982 177 T CB 0.781 69.704 68.868 0.091 0.000 1.027 177 T HN 0.670 nan 8.240 nan 0.000 0.529 178 Q N 0.472 120.284 119.800 0.020 0.000 2.488 178 Q HA -0.027 4.318 4.340 0.008 0.000 0.211 178 Q C 0.796 176.762 176.000 -0.057 0.000 0.967 178 Q CA 0.762 56.556 55.803 -0.015 0.000 0.926 178 Q CB -0.307 28.409 28.738 -0.038 0.000 0.992 178 Q HN 0.555 nan 8.270 nan 0.000 0.506 179 N N 0.270 118.927 118.700 -0.071 0.000 2.313 179 N HA 0.230 4.975 4.740 0.008 0.000 0.207 179 N C -0.491 175.066 175.510 0.078 0.000 1.141 179 N CA 0.408 53.394 53.050 -0.107 0.000 0.830 179 N CB 0.356 38.694 38.487 -0.248 0.000 1.008 179 N HN 0.369 nan 8.380 nan 0.000 0.481 180 M N 0.012 119.679 119.600 0.111 0.000 2.593 180 M HA 0.490 4.974 4.480 0.008 0.000 0.290 180 M C -1.188 175.229 176.300 0.195 0.000 1.244 180 M CA -1.079 54.302 55.300 0.136 0.000 0.857 180 M CB 2.627 35.307 32.600 0.133 0.000 1.738 180 M HN -0.045 nan 8.290 nan 0.000 0.461 181 F N -1.240 118.726 119.950 0.027 0.000 2.645 181 F HA 0.819 5.350 4.527 0.007 0.000 0.310 181 F C -1.519 174.291 175.800 0.016 0.000 1.102 181 F CA -1.177 56.826 58.000 0.004 0.000 0.952 181 F CB 0.849 39.845 39.000 -0.007 0.000 1.326 181 F HN 0.521 nan 8.300 nan 0.000 0.456 182 c N 2.501 121.170 118.600 0.115 0.000 2.405 182 c HA 0.952 5.526 4.570 0.008 0.000 0.365 182 c C 0.203 174.333 174.090 0.067 0.000 1.233 182 c CA 0.314 56.639 56.329 -0.007 0.000 2.230 182 c CB 0.233 42.678 42.510 -0.109 0.000 2.443 182 c HN 1.076 nan 8.230 nan 0.000 0.556 183 A N 2.269 125.116 122.820 0.045 0.000 2.574 183 A HA 0.922 5.247 4.320 0.008 0.000 0.297 183 A C -0.157 177.517 177.584 0.150 0.000 1.062 183 A CA 0.402 52.447 52.037 0.014 0.000 0.686 183 A CB 1.039 19.920 19.000 -0.198 0.000 1.285 183 A HN 2.181 nan 8.150 nan 0.000 0.403 184 G N -0.051 108.817 108.800 0.113 0.000 2.250 184 G HA2 0.309 4.273 3.960 0.008 0.000 0.189 184 G HA3 0.309 4.273 3.960 0.008 0.000 0.189 184 G C 1.069 176.124 174.900 0.258 0.000 1.298 184 G CA 0.742 45.961 45.100 0.200 0.000 1.246 184 G HN 2.212 nan 8.290 nan 0.000 0.513 185 T N -0.467 114.070 114.554 -0.029 0.000 2.856 185 T HA -0.257 4.098 4.350 0.008 0.000 0.260 185 T C 1.255 175.945 174.700 -0.017 0.000 1.043 185 T CA 2.395 64.476 62.100 -0.031 0.000 1.155 185 T CB -0.411 68.448 68.868 -0.016 0.000 0.825 185 T HN 0.741 nan 8.240 nan 0.000 0.503 186 K N 1.452 121.853 120.400 0.001 0.000 2.485 186 K HA -0.033 4.292 4.320 0.008 0.000 0.277 186 K C 0.254 176.850 176.600 -0.007 0.000 0.990 186 K CA -0.035 56.255 56.287 0.005 0.000 0.994 186 K CB 0.308 32.820 32.500 0.019 0.000 0.906 186 K HN 0.164 nan 8.250 nan 0.000 0.488 187 Q N 3.787 123.580 119.800 -0.012 0.000 3.254 187 Q HA 0.082 4.427 4.340 0.008 0.000 0.315 187 Q C -1.009 174.978 176.000 -0.022 0.000 1.405 187 Q CA 0.584 56.370 55.803 -0.029 0.000 0.966 187 Q CB 0.024 28.742 28.738 -0.033 0.000 1.706 187 Q HN 0.488 nan 8.270 nan 0.000 0.525 188 E N 0.733 120.928 120.200 -0.008 0.000 2.290 188 E HA 0.474 4.828 4.350 0.008 0.000 0.274 188 E C -1.317 175.294 176.600 0.020 0.000 0.889 188 E CA -0.499 55.904 56.400 0.004 0.000 0.760 188 E CB 1.819 31.528 29.700 0.015 0.000 1.206 188 E HN 0.049 nan 8.360 nan 0.000 0.419 189 D N 0.597 121.010 120.400 0.021 0.000 2.742 189 D HA 0.393 5.037 4.640 0.008 0.000 0.262 189 D C -1.462 174.861 176.300 0.038 0.000 1.240 189 D CA -0.352 53.673 54.000 0.040 0.000 0.752 189 D CB 1.512 42.319 40.800 0.012 0.000 1.290 189 D HN 0.449 nan 8.370 nan 0.000 0.420 190 A N 0.192 123.044 122.820 0.053 0.000 2.296 190 A HA 0.682 5.007 4.320 0.008 0.000 0.264 190 A C 0.008 177.597 177.584 0.009 0.000 1.097 190 A CA -0.124 51.934 52.037 0.034 0.000 0.811 190 A CB 0.595 19.608 19.000 0.022 0.000 1.072 190 A HN 0.645 nan 8.150 nan 0.000 0.495 191 c N -1.364 117.248 118.600 0.021 0.000 3.332 191 c HA 0.475 5.050 4.570 0.008 0.000 0.329 191 c C -0.207 173.916 174.090 0.055 0.000 1.434 191 c CA -0.533 55.814 56.329 0.030 0.000 1.314 191 c CB 1.349 43.879 42.510 0.033 0.000 1.664 191 c HN 1.009 nan 8.230 nan 0.000 0.457 192 Q N 0.621 120.462 119.800 0.068 0.000 2.308 192 Q HA 0.354 4.698 4.340 0.008 0.000 0.313 192 Q C 1.102 177.162 176.000 0.101 0.000 1.075 192 Q CA 1.894 57.754 55.803 0.094 0.000 0.995 192 Q CB 0.129 28.922 28.738 0.091 0.000 1.107 192 Q HN 1.424 nan 8.270 nan 0.000 0.380 193 G N 3.850 112.719 108.800 0.115 0.000 2.284 193 G HA2 -0.209 3.756 3.960 0.008 0.000 0.216 193 G HA3 -0.209 3.756 3.960 0.008 0.000 0.216 193 G C 0.456 175.411 174.900 0.092 0.000 1.009 193 G CA 0.183 45.349 45.100 0.110 0.000 0.625 193 G HN 0.716 nan 8.290 nan 0.000 0.501 194 D N 0.982 121.433 120.400 0.085 0.000 2.317 194 D HA 0.169 4.814 4.640 0.008 0.000 0.211 194 D C 1.510 177.847 176.300 0.061 0.000 0.966 194 D CA 0.991 55.034 54.000 0.072 0.000 0.876 194 D CB 0.086 40.920 40.800 0.058 0.000 0.927 194 D HN 0.376 nan 8.370 nan 0.000 0.519 195 S N -0.866 114.881 115.700 0.079 0.000 2.573 195 S HA 0.214 4.688 4.470 0.008 0.000 0.297 195 S C 1.499 176.103 174.600 0.007 0.000 1.280 195 S CA 1.056 59.319 58.200 0.104 0.000 1.061 195 S CB 0.348 63.705 63.200 0.261 0.000 0.812 195 S HN 0.501 nan 8.310 nan 0.000 0.500 196 G N 3.028 111.831 108.800 0.005 0.000 2.225 196 G HA2 -0.203 3.761 3.960 0.008 0.000 0.254 196 G HA3 -0.203 3.761 3.960 0.008 0.000 0.254 196 G C 0.564 175.480 174.900 0.027 0.000 0.988 196 G CA 0.270 45.346 45.100 -0.040 0.000 0.625 196 G HN 1.230 nan 8.290 nan 0.000 0.527 197 G N 0.496 109.332 108.800 0.061 0.000 2.651 197 G HA2 0.548 4.512 3.960 0.008 0.000 0.260 197 G HA3 0.548 4.512 3.960 0.008 0.000 0.260 197 G C -2.193 172.810 174.900 0.171 0.000 1.216 197 G CA -0.390 44.774 45.100 0.107 0.000 0.913 197 G HN 0.295 nan 8.290 nan 0.000 0.535 198 P HA 0.149 nan 4.420 nan 0.000 0.275 198 P C -0.680 176.790 177.300 0.283 0.000 1.227 198 P CA 0.042 63.283 63.100 0.235 0.000 0.781 198 P CB 0.828 32.690 31.700 0.270 0.000 0.906 199 H N 3.001 122.189 119.070 0.195 0.000 2.727 199 H HA 0.466 5.026 4.556 0.007 0.000 0.330 199 H C -1.226 174.177 175.328 0.126 0.000 0.986 199 H CA -0.710 55.429 56.048 0.152 0.000 1.251 199 H CB 1.137 30.983 29.762 0.140 0.000 1.493 199 H HN 0.203 nan 8.280 nan 0.000 0.515 200 V N 2.719 122.619 119.914 -0.024 0.000 2.960 200 V HA 0.728 4.852 4.120 0.008 0.000 0.315 200 V C -0.450 175.701 176.094 0.095 0.000 1.087 200 V CA -0.678 61.669 62.300 0.079 0.000 0.982 200 V CB 1.997 33.815 31.823 -0.007 0.000 1.039 200 V HN 0.731 nan 8.190 nan 0.000 0.437 201 T N 2.895 117.580 114.554 0.218 0.000 2.881 201 T HA 0.466 4.820 4.350 0.008 0.000 0.291 201 T C -0.373 174.454 174.700 0.213 0.000 0.990 201 T CA -0.442 61.785 62.100 0.211 0.000 0.976 201 T CB 1.236 70.239 68.868 0.224 0.000 0.970 201 T HN 0.947 nan 8.240 nan 0.000 0.438 202 R N 2.897 123.434 120.500 0.062 0.000 2.438 202 R HA 0.427 4.772 4.340 0.008 0.000 0.287 202 R C -1.400 174.964 176.300 0.107 0.000 1.077 202 R CA -0.166 55.807 56.100 -0.212 0.000 1.034 202 R CB 0.311 30.371 30.300 -0.400 0.000 0.993 202 R HN 0.564 nan 8.270 nan 0.000 0.459 203 F N 4.605 124.575 119.950 0.035 0.000 2.671 203 F HA 0.243 4.774 4.527 0.007 0.000 0.332 203 F C -0.594 175.274 175.800 0.114 0.000 1.189 203 F CA -0.678 57.381 58.000 0.097 0.000 0.988 203 F CB 0.992 40.093 39.000 0.169 0.000 1.258 203 F HN 0.713 nan 8.300 nan 0.000 0.471 204 K N 5.678 125.754 120.400 -0.541 0.000 3.257 204 K HA -0.249 4.076 4.320 0.008 0.000 0.270 204 K C -0.351 176.163 176.600 -0.143 0.000 0.984 204 K CA 1.162 57.227 56.287 -0.370 0.000 0.739 204 K CB -1.025 31.231 32.500 -0.405 0.000 1.351 204 K HN 0.904 nan 8.250 nan 0.000 0.463 205 D N -1.928 118.381 120.400 -0.152 0.000 3.076 205 D HA -0.131 4.514 4.640 0.008 0.000 0.218 205 D C -0.453 175.798 176.300 -0.081 0.000 1.156 205 D CA 1.880 55.820 54.000 -0.101 0.000 0.921 205 D CB -0.829 39.956 40.800 -0.026 0.000 1.113 205 D HN 0.455 nan 8.370 nan 0.000 0.418 206 T N 0.225 114.710 114.554 -0.115 0.000 2.841 206 T HA 0.495 4.850 4.350 0.008 0.000 0.283 206 T C -0.432 174.083 174.700 -0.309 0.000 1.000 206 T CA -0.419 61.603 62.100 -0.131 0.000 0.977 206 T CB 1.415 70.251 68.868 -0.053 0.000 0.979 206 T HN -0.098 nan 8.240 nan 0.000 0.446 207 Y N 1.876 121.969 120.300 -0.345 0.000 2.331 207 Y HA 0.592 5.146 4.550 0.007 0.000 0.338 207 Y C -0.382 175.133 175.900 -0.641 0.000 0.992 207 Y CA -0.944 56.938 58.100 -0.363 0.000 1.121 207 Y CB 0.839 39.005 38.460 -0.490 0.000 1.184 207 Y HN 0.542 nan 8.280 nan 0.000 0.469 208 F N 1.599 121.537 119.950 -0.020 0.000 2.495 208 F HA 0.511 5.042 4.527 0.007 0.000 0.327 208 F C -0.327 175.470 175.800 -0.005 0.000 1.103 208 F CA -1.423 56.574 58.000 -0.005 0.000 0.949 208 F CB 1.241 40.312 39.000 0.117 0.000 1.142 208 F HN 0.044 nan 8.300 nan 0.000 0.457 209 V N 1.917 121.913 119.914 0.137 0.000 2.529 209 V HA 0.109 4.234 4.120 0.008 0.000 0.292 209 V C 0.668 176.899 176.094 0.229 0.000 1.028 209 V CA 0.758 63.144 62.300 0.143 0.000 1.074 209 V CB 0.461 32.356 31.823 0.121 0.000 0.958 209 V HN 1.061 nan 8.190 nan 0.000 0.481 210 T N 0.358 115.085 114.554 0.288 0.000 2.993 210 T HA 0.457 4.811 4.350 0.008 0.000 0.260 210 T C 0.536 175.435 174.700 0.332 0.000 0.939 210 T CA 0.416 62.682 62.100 0.278 0.000 0.886 210 T CB 0.752 69.796 68.868 0.292 0.000 1.209 210 T HN 1.029 nan 8.240 nan 0.000 0.518 211 G N 0.558 109.600 108.800 0.403 0.000 2.660 211 G HA2 0.665 4.630 3.960 0.008 0.000 0.290 211 G HA3 0.665 4.630 3.960 0.008 0.000 0.290 211 G C -2.025 173.093 174.900 0.365 0.000 1.432 211 G CA -0.955 44.385 45.100 0.399 0.000 0.807 211 G HN 0.319 nan 8.290 nan 0.000 0.485 212 I N 0.474 121.226 120.570 0.302 0.000 2.509 212 I HA 0.324 4.499 4.170 0.008 0.000 0.293 212 I C 0.104 176.320 176.117 0.164 0.000 1.020 212 I CA -1.138 60.299 61.300 0.229 0.000 1.088 212 I CB 2.341 40.431 38.000 0.151 0.000 1.267 212 I HN 0.167 nan 8.210 nan 0.000 0.430 213 V N 4.926 124.908 119.914 0.113 0.000 2.493 213 V HA 0.000 4.125 4.120 0.008 0.000 0.292 213 V C 0.790 176.861 176.094 -0.039 0.000 1.016 213 V CA 0.716 62.943 62.300 -0.122 0.000 1.097 213 V CB 0.877 32.673 31.823 -0.045 0.000 0.947 213 V HN 0.975 nan 8.190 nan 0.000 0.479 214 S N 4.874 120.489 115.700 -0.141 0.000 3.066 214 S HA 0.358 4.833 4.470 0.008 0.000 0.235 214 S C -0.044 174.736 174.600 0.300 0.000 0.995 214 S CA 0.057 58.361 58.200 0.173 0.000 0.835 214 S CB 0.496 63.806 63.200 0.185 0.000 0.814 214 S HN 0.878 nan 8.310 nan 0.000 0.594 215 W N -0.388 120.863 121.300 -0.083 0.000 2.895 215 W HA 0.613 5.277 4.660 0.008 0.000 0.377 215 W C -0.642 175.799 176.519 -0.130 0.000 1.191 215 W CA -0.521 56.757 57.345 -0.112 0.000 1.179 215 W CB 0.314 29.662 29.460 -0.186 0.000 1.469 215 W HN 0.560 nan 8.180 nan 0.000 0.577 216 G N 0.223 109.153 108.800 0.216 0.000 2.519 216 G HA2 0.372 4.336 3.960 0.008 0.000 0.292 216 G HA3 0.372 4.336 3.960 0.008 0.000 0.292 216 G C -2.073 172.957 174.900 0.216 0.000 1.507 216 G CA -0.981 44.160 45.100 0.067 0.000 0.806 216 G HN 0.406 nan 8.290 nan 0.000 0.523 217 E N 0.801 121.117 120.200 0.193 0.000 1.861 217 E HA 0.463 4.818 4.350 0.008 0.000 0.263 217 E C 0.886 177.534 176.600 0.079 0.000 1.137 217 E CA 0.682 57.187 56.400 0.175 0.000 0.944 217 E CB 0.683 30.508 29.700 0.208 0.000 1.092 217 E HN 1.466 nan 8.360 nan 0.000 0.420 221 A N 1.907 124.694 122.820 -0.054 0.000 2.783 221 A HA -0.243 4.082 4.320 0.008 0.000 0.292 221 A C 1.113 178.652 177.584 -0.075 0.000 1.495 221 A CA 2.020 54.019 52.037 -0.063 0.000 0.787 221 A CB -1.160 17.795 19.000 -0.075 0.000 1.017 221 A HN 0.931 nan 8.150 nan 0.000 0.516 222 R N -0.683 119.773 120.500 -0.073 0.000 0.930 222 R HA 0.381 4.726 4.340 0.008 0.000 0.070 222 R C 2.039 178.278 176.300 -0.102 0.000 0.839 222 R CA 0.306 56.364 56.100 -0.071 0.000 2.097 222 R CB -0.669 29.601 30.300 -0.050 0.000 0.677 222 R HN 1.348 nan 8.270 nan 0.000 0.749 223 G N 1.671 110.355 108.800 -0.194 0.000 2.389 223 G HA2 -0.301 3.664 3.960 0.008 0.000 0.319 223 G HA3 -0.301 3.664 3.960 0.008 0.000 0.319 223 G C -0.164 174.535 174.900 -0.336 0.000 0.972 223 G CA 1.270 46.234 45.100 -0.227 0.000 0.740 223 G HN 0.124 nan 8.290 nan 0.000 0.516 224 K N -1.092 119.058 120.400 -0.417 0.000 2.375 224 K HA 0.675 4.999 4.320 0.008 0.000 0.249 224 K C -0.817 175.461 176.600 -0.537 0.000 0.942 224 K CA -0.844 55.221 56.287 -0.370 0.000 0.806 224 K CB 1.698 34.111 32.500 -0.145 0.000 1.227 224 K HN 0.115 nan 8.250 nan 0.000 0.430 225 Y N -1.153 119.131 120.300 -0.027 0.000 2.659 225 Y HA 0.550 5.105 4.550 0.009 0.000 0.333 225 Y C 1.033 176.875 175.900 -0.098 0.000 1.064 225 Y CA -1.057 57.022 58.100 -0.034 0.000 1.141 225 Y CB 1.372 39.822 38.460 -0.018 0.000 1.316 225 Y HN 0.666 nan 8.280 nan 0.000 0.509 226 G N 1.380 110.252 108.800 0.120 0.000 2.372 226 G HA2 0.500 4.465 3.960 0.008 0.000 0.283 226 G HA3 0.500 4.465 3.960 0.008 0.000 0.283 226 G C -0.942 173.785 174.900 -0.288 0.000 1.177 226 G CA -0.378 44.651 45.100 -0.119 0.000 0.842 226 G HN 0.307 nan 8.290 nan 0.000 0.503 227 I N 1.916 122.065 120.570 -0.702 0.000 2.336 227 I HA 0.329 4.504 4.170 0.008 0.000 0.292 227 I C -0.747 174.841 176.117 -0.881 0.000 0.991 227 I CA -1.304 59.472 61.300 -0.873 0.000 1.227 227 I CB 0.664 37.603 38.000 -1.770 0.000 1.366 227 I HN 0.331 nan 8.210 nan 0.000 0.466 228 Y N 3.057 122.920 120.300 -0.729 0.000 2.468 228 Y HA 0.366 4.920 4.550 0.006 0.000 0.342 228 Y C 0.887 176.534 175.900 -0.422 0.000 1.021 228 Y CA -0.816 56.877 58.100 -0.679 0.000 1.079 228 Y CB 1.587 39.277 38.460 -1.284 0.000 1.226 228 Y HN 0.418 nan 8.280 nan 0.000 0.460 229 T N 3.202 117.768 114.554 0.019 0.000 2.834 229 T HA 0.059 4.414 4.350 0.008 0.000 0.298 229 T C 0.024 174.905 174.700 0.302 0.000 0.966 229 T CA -0.497 61.706 62.100 0.172 0.000 1.141 229 T CB 0.088 69.064 68.868 0.180 0.000 0.905 229 T HN 0.361 nan 8.240 nan 0.000 0.535 230 K N 3.854 124.464 120.400 0.350 0.000 2.278 230 K HA 0.177 4.502 4.320 0.008 0.000 0.289 230 K C 0.921 177.681 176.600 0.267 0.000 1.080 230 K CA -0.314 56.199 56.287 0.376 0.000 0.934 230 K CB 0.167 32.798 32.500 0.218 0.000 1.093 230 K HN 0.371 nan 8.250 nan 0.000 0.459 231 V N 3.267 123.358 119.914 0.295 0.000 2.626 231 V HA -0.238 3.886 4.120 0.008 0.000 0.252 231 V C 2.318 178.519 176.094 0.178 0.000 1.067 231 V CA 2.245 64.722 62.300 0.295 0.000 1.081 231 V CB -0.592 31.397 31.823 0.276 0.000 0.686 231 V HN 0.973 nan 8.190 nan 0.000 0.468 232 T N -0.650 113.941 114.554 0.062 0.000 2.737 232 T HA -0.249 4.105 4.350 0.008 0.000 0.269 232 T C 1.895 176.552 174.700 -0.071 0.000 1.040 232 T CA 1.592 63.687 62.100 -0.008 0.000 1.142 232 T CB -0.600 68.220 68.868 -0.080 0.000 0.861 232 T HN 0.489 nan 8.240 nan 0.000 0.456 233 A N 0.439 123.127 122.820 -0.219 0.000 2.125 233 A HA 0.213 4.538 4.320 0.008 0.000 0.219 233 A C 1.492 178.733 177.584 -0.571 0.000 1.156 233 A CA 0.856 52.590 52.037 -0.504 0.000 0.671 233 A CB -0.755 17.728 19.000 -0.861 0.000 0.794 233 A HN 0.602 nan 8.150 nan 0.000 0.459 234 F N -1.575 118.440 119.950 0.107 0.000 2.724 234 F HA 0.335 4.866 4.527 0.007 0.000 0.310 234 F C 1.291 177.268 175.800 0.295 0.000 1.107 234 F CA -0.617 57.519 58.000 0.226 0.000 1.218 234 F CB -0.140 38.979 39.000 0.199 0.000 1.042 234 F HN 0.016 nan 8.300 nan 0.000 0.540 235 L N 0.049 121.454 121.223 0.303 0.000 2.131 235 L HA -0.218 4.127 4.340 0.008 0.000 0.210 235 L C 2.529 179.530 176.870 0.218 0.000 1.092 235 L CA 1.538 56.520 54.840 0.236 0.000 0.759 235 L CB -0.311 41.839 42.059 0.151 0.000 0.903 235 L HN 0.121 nan 8.230 nan 0.000 0.435 236 K N -0.698 119.839 120.400 0.229 0.000 2.103 236 K HA -0.220 4.105 4.320 0.008 0.000 0.204 236 K C 2.022 178.766 176.600 0.239 0.000 1.052 236 K CA 1.158 57.558 56.287 0.189 0.000 0.945 236 K CB -0.216 32.387 32.500 0.171 0.000 0.722 236 K HN 0.281 nan 8.250 nan 0.000 0.443 237 W N 1.004 122.417 121.300 0.189 0.000 2.436 237 W HA -0.045 4.620 4.660 0.008 0.000 0.284 237 W C 1.231 177.814 176.519 0.106 0.000 1.225 237 W CA 1.080 58.536 57.345 0.185 0.000 1.271 237 W CB 0.051 29.732 29.460 0.368 0.000 1.114 237 W HN -0.025 nan 8.180 nan 0.000 0.559 238 I N 0.466 121.191 120.570 0.258 0.000 2.252 238 I HA -0.283 3.892 4.170 0.008 0.000 0.245 238 I C 1.895 177.903 176.117 -0.183 0.000 1.102 238 I CA 1.870 63.174 61.300 0.007 0.000 1.385 238 I CB -0.600 37.513 38.000 0.188 0.000 1.064 238 I HN -0.133 nan 8.210 nan 0.000 0.414 239 D N 0.617 120.970 120.400 -0.078 0.000 2.117 239 D HA -0.139 4.506 4.640 0.008 0.000 0.197 239 D C 2.369 178.563 176.300 -0.177 0.000 0.987 239 D CA 1.095 55.031 54.000 -0.107 0.000 0.829 239 D CB 0.002 40.785 40.800 -0.027 0.000 0.961 239 D HN 0.118 nan 8.370 nan 0.000 0.460 240 R N -0.053 120.334 120.500 -0.188 0.000 2.120 240 R HA -0.037 4.307 4.340 0.008 0.000 0.234 240 R C 2.133 178.240 176.300 -0.321 0.000 1.123 240 R CA 1.169 57.141 56.100 -0.213 0.000 0.975 240 R CB -0.119 30.072 30.300 -0.183 0.000 0.866 240 R HN 0.115 nan 8.270 nan 0.000 0.446 241 S N 0.505 115.899 115.700 -0.511 0.000 2.461 241 S HA -0.000 4.474 4.470 0.008 0.000 0.228 241 S C 1.784 176.087 174.600 -0.496 0.000 1.005 241 S CA 0.910 58.781 58.200 -0.549 0.000 0.942 241 S CB 0.092 62.794 63.200 -0.830 0.000 0.776 241 S HN 0.268 nan 8.310 nan 0.000 0.514 242 M N 0.587 119.858 119.600 -0.548 0.000 2.501 242 M HA 0.147 4.632 4.480 0.008 0.000 0.261 242 M C 1.875 178.008 176.300 -0.278 0.000 1.129 242 M CA 0.635 55.490 55.300 -0.742 0.000 1.126 242 M CB -0.106 32.093 32.600 -0.670 0.000 1.359 242 M HN 0.094 nan 8.290 nan 0.000 0.471 243 K N 0.019 120.306 120.400 -0.188 0.000 2.211 243 K HA -0.065 4.259 4.320 0.008 0.000 0.203 243 K C 1.779 178.347 176.600 -0.053 0.000 1.050 243 K CA 1.327 57.562 56.287 -0.088 0.000 0.945 243 K CB -0.174 32.278 32.500 -0.080 0.000 0.732 243 K HN 0.274 nan 8.250 nan 0.000 0.451 244 T N 0.770 115.284 114.554 -0.067 0.000 2.737 244 T HA -0.169 4.186 4.350 0.008 0.000 0.269 244 T C 0.489 175.188 174.700 -0.001 0.000 1.040 244 T CA 1.058 63.138 62.100 -0.033 0.000 1.142 244 T CB -0.143 68.705 68.868 -0.032 0.000 0.861 244 T HN 0.341 nan 8.240 nan 0.000 0.456 245 R N -0.563 119.975 120.500 0.063 0.000 3.819 245 R HA -0.121 4.223 4.340 0.008 0.000 0.488 245 R C 0.779 177.040 176.300 -0.065 0.000 0.241 245 R CA 0.521 56.639 56.100 0.030 0.000 1.530 245 R CB -1.572 28.708 30.300 -0.033 0.000 1.019 245 R HN 0.517 nan 8.270 nan 0.000 0.557 246 G N -0.292 108.394 108.800 -0.189 0.000 2.653 246 G HA2 0.427 4.392 3.960 0.008 0.000 0.265 246 G HA3 0.427 4.392 3.960 0.008 0.000 0.265 246 G C -0.532 174.302 174.900 -0.109 0.000 1.237 246 G CA -0.677 44.302 45.100 -0.203 0.000 0.946 246 G HN 0.337 nan 8.290 nan 0.000 0.522 247 L N 0.878 122.046 121.223 -0.092 0.000 2.483 247 L HA 0.225 4.570 4.340 0.008 0.000 0.275 247 L C -1.038 175.801 176.870 -0.051 0.000 1.220 247 L CA -0.414 54.391 54.840 -0.058 0.000 0.833 247 L CB -0.308 41.723 42.059 -0.047 0.000 1.102 247 L HN 0.403 nan 8.230 nan 0.000 0.490 248 P HA 0.000 nan 4.420 nan 0.000 0.216 248 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 248 P CB 0.000 31.686 31.700 -0.023 0.000 0.726