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 3hpt_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 0.000 176.126 176.117 0.015 0.000 1.063 16 I CA 0.000 61.309 61.300 0.016 0.000 1.566 16 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 17 V N 5.532 125.450 119.914 0.007 0.000 2.432 17 V HA 0.768 4.893 4.120 0.007 0.000 0.275 17 V C 1.063 177.157 176.094 0.000 0.000 1.043 17 V CA 1.010 63.307 62.300 -0.006 0.000 0.925 17 V CB 0.644 32.437 31.823 -0.051 0.000 0.985 17 V HN 1.162 nan 8.190 nan 0.000 0.466 18 G N 4.085 112.890 108.800 0.009 0.000 2.525 18 G HA2 0.278 4.242 3.960 0.007 0.000 0.248 18 G HA3 0.278 4.242 3.960 0.007 0.000 0.248 18 G C 0.655 175.559 174.900 0.007 0.000 1.238 18 G CA -0.252 44.855 45.100 0.011 0.000 0.926 18 G HN 2.314 nan 8.290 nan 0.000 0.574 19 G N -1.072 107.732 108.800 0.006 0.000 2.569 19 G HA2 0.362 4.327 3.960 0.007 0.000 0.259 19 G HA3 0.362 4.327 3.960 0.007 0.000 0.259 19 G C 0.068 174.964 174.900 -0.007 0.000 1.263 19 G CA 1.764 46.864 45.100 -0.001 0.000 0.928 19 G HN 2.620 nan 8.290 nan 0.000 0.572 20 Q N -1.106 118.683 119.800 -0.019 0.000 2.534 20 Q HA 0.646 4.990 4.340 0.007 0.000 0.290 20 Q C -0.882 175.091 176.000 -0.045 0.000 0.991 20 Q CA -0.860 54.928 55.803 -0.024 0.000 0.783 20 Q CB 1.486 30.213 28.738 -0.020 0.000 1.470 20 Q HN 0.679 nan 8.270 nan 0.000 0.406 21 E N 0.438 120.610 120.200 -0.046 0.000 2.413 21 E HA 0.137 4.492 4.350 0.007 0.000 0.263 21 E C -0.600 175.950 176.600 -0.084 0.000 1.015 21 E CA -0.141 56.218 56.400 -0.068 0.000 0.916 21 E CB 0.657 30.327 29.700 -0.050 0.000 0.947 21 E HN 0.414 nan 8.360 nan 0.000 0.440 22 c N 4.115 122.642 118.600 -0.121 0.000 2.629 22 c HA 0.086 4.661 4.570 0.007 0.000 0.410 22 c C 0.798 174.821 174.090 -0.112 0.000 1.339 22 c CA -0.458 55.790 56.329 -0.136 0.000 1.810 22 c CB -0.723 41.671 42.510 -0.193 0.000 2.549 22 c HN 0.608 nan 8.230 nan 0.000 0.589 23 K N 1.453 121.793 120.400 -0.100 0.000 2.138 23 K HA 0.116 4.441 4.320 0.007 0.000 0.251 23 K C 0.099 176.639 176.600 -0.100 0.000 1.015 23 K CA -0.495 55.743 56.287 -0.082 0.000 0.917 23 K CB 0.370 32.831 32.500 -0.064 0.000 1.021 23 K HN 0.586 nan 8.250 nan 0.000 0.485 24 D N 0.485 120.838 120.400 -0.078 0.000 2.581 24 D HA -0.027 4.618 4.640 0.007 0.000 0.238 24 D C 1.034 177.269 176.300 -0.108 0.000 1.145 24 D CA 1.857 55.809 54.000 -0.081 0.000 0.866 24 D CB 0.129 40.897 40.800 -0.054 0.000 1.151 24 D HN 0.714 nan 8.370 nan 0.000 0.500 25 G N 3.455 112.168 108.800 -0.145 0.000 2.184 25 G HA2 -0.383 3.581 3.960 0.007 0.000 0.264 25 G HA3 -0.383 3.581 3.960 0.007 0.000 0.264 25 G C 1.006 175.740 174.900 -0.277 0.000 0.975 25 G CA 0.677 45.664 45.100 -0.189 0.000 0.642 25 G HN 0.580 nan 8.290 nan 0.000 0.536 26 E N -0.925 119.113 120.200 -0.270 0.000 2.112 26 E HA 0.076 4.431 4.350 0.007 0.000 0.190 26 E C 0.989 177.274 176.600 -0.524 0.000 0.979 26 E CA 1.231 57.444 56.400 -0.312 0.000 0.814 26 E CB -0.030 29.547 29.700 -0.206 0.000 0.762 26 E HN 0.532 nan 8.360 nan 0.000 0.460 27 c N 1.929 120.195 118.600 -0.556 0.000 2.987 27 c HA 0.309 4.883 4.570 0.007 0.000 0.262 27 c C -1.725 171.825 174.090 -0.900 0.000 1.531 27 c CA -1.072 54.808 56.329 -0.749 0.000 1.571 27 c CB 0.240 42.506 42.510 -0.407 0.000 2.381 27 c HN 0.382 nan 8.230 nan 0.000 0.519 28 P HA -0.061 nan 4.420 nan 0.000 0.229 28 P C 0.819 177.840 177.300 -0.465 0.000 1.160 28 P CA 1.144 63.829 63.100 -0.691 0.000 0.777 28 P CB -0.006 31.324 31.700 -0.617 0.000 0.814 29 W N -0.412 120.832 121.300 -0.093 0.000 3.256 29 W HA 0.357 5.021 4.660 0.006 0.000 0.269 29 W C 0.721 177.232 176.519 -0.014 0.000 1.310 29 W CA -0.609 56.699 57.345 -0.062 0.000 1.673 29 W CB -1.594 27.828 29.460 -0.064 0.000 1.115 29 W HN -0.117 nan 8.180 nan 0.000 0.686 30 Q N 2.462 122.282 119.800 0.032 0.000 2.300 30 Q HA 0.408 4.752 4.340 0.007 0.000 0.280 30 Q C -0.261 175.812 176.000 0.121 0.000 1.033 30 Q CA 0.443 56.303 55.803 0.095 0.000 0.903 30 Q CB 0.856 29.593 28.738 -0.002 0.000 1.195 30 Q HN 0.258 nan 8.270 nan 0.000 0.386 31 A N 3.822 126.727 122.820 0.141 0.000 2.386 31 A HA 0.794 5.118 4.320 0.007 0.000 0.308 31 A C -1.769 175.879 177.584 0.107 0.000 1.128 31 A CA -0.774 51.333 52.037 0.117 0.000 0.789 31 A CB 1.345 20.401 19.000 0.094 0.000 1.325 31 A HN 0.704 nan 8.150 nan 0.000 0.437 32 L N 1.097 122.343 121.223 0.039 0.000 2.409 32 L HA 0.578 4.922 4.340 0.007 0.000 0.272 32 L C -1.303 175.477 176.870 -0.151 0.000 0.980 32 L CA -0.261 54.539 54.840 -0.066 0.000 0.826 32 L CB 1.485 43.437 42.059 -0.180 0.000 1.268 32 L HN 0.613 nan 8.230 nan 0.000 0.407 33 L N 6.462 127.484 121.223 -0.335 0.000 2.281 33 L HA 0.456 4.801 4.340 0.007 0.000 0.285 33 L C -0.077 176.501 176.870 -0.487 0.000 1.074 33 L CA -0.463 54.090 54.840 -0.479 0.000 0.817 33 L CB 0.722 42.197 42.059 -0.975 0.000 1.168 33 L HN 0.636 nan 8.230 nan 0.000 0.434 34 I N 0.447 121.011 120.570 -0.010 0.000 2.404 34 I HA 0.475 4.649 4.170 0.007 0.000 0.293 34 I C -0.070 176.323 176.117 0.461 0.000 0.992 34 I CA -0.849 60.558 61.300 0.179 0.000 1.149 34 I CB 1.580 39.621 38.000 0.069 0.000 1.315 34 I HN 0.558 nan 8.210 nan 0.000 0.446 35 N N 3.850 122.841 118.700 0.484 0.000 2.381 35 N HA 0.126 4.870 4.740 0.007 0.000 0.289 35 N C 0.521 176.118 175.510 0.145 0.000 1.288 35 N CA -0.163 53.050 53.050 0.272 0.000 0.960 35 N CB 0.109 38.597 38.487 0.002 0.000 1.116 35 N HN 0.675 nan 8.380 nan 0.000 0.557 36 E N -0.613 119.626 120.200 0.065 0.000 2.160 36 E HA -0.144 4.210 4.350 0.007 0.000 0.195 36 E C 0.783 177.404 176.600 0.036 0.000 0.991 36 E CA 1.407 57.830 56.400 0.039 0.000 0.810 36 E CB -0.222 29.485 29.700 0.010 0.000 0.742 36 E HN 0.598 nan 8.360 nan 0.000 0.466 37 E N 0.559 120.782 120.200 0.038 0.000 2.476 37 E HA 0.026 4.380 4.350 0.007 0.000 0.191 37 E C -0.168 176.455 176.600 0.037 0.000 1.064 37 E CA -0.016 56.402 56.400 0.031 0.000 0.866 37 E CB -0.080 29.636 29.700 0.027 0.000 0.952 37 E HN 0.191 nan 8.360 nan 0.000 0.492 38 N N 1.941 120.674 118.700 0.055 0.000 2.714 38 N HA -0.135 4.609 4.740 0.007 0.000 0.250 38 N C -0.684 174.849 175.510 0.040 0.000 1.117 38 N CA 0.943 54.022 53.050 0.048 0.000 0.719 38 N CB -0.898 37.600 38.487 0.020 0.000 1.081 38 N HN 0.367 nan 8.380 nan 0.000 0.557 39 E N 0.040 120.284 120.200 0.073 0.000 2.231 39 E HA 0.482 4.837 4.350 0.007 0.000 0.277 39 E C 1.008 177.674 176.600 0.110 0.000 0.999 39 E CA -0.587 55.852 56.400 0.065 0.000 0.827 39 E CB 1.096 30.841 29.700 0.075 0.000 1.101 39 E HN 0.268 nan 8.360 nan 0.000 0.393 40 G N 1.522 110.326 108.800 0.007 0.000 2.378 40 G HA2 0.246 4.211 3.960 0.007 0.000 0.255 40 G HA3 0.246 4.211 3.960 0.007 0.000 0.255 40 G C 0.078 175.012 174.900 0.056 0.000 1.270 40 G CA -0.281 44.781 45.100 -0.065 0.000 0.876 40 G HN 0.553 nan 8.290 nan 0.000 0.521 41 F N -0.692 119.242 119.950 -0.027 0.000 2.834 41 F HA 0.569 5.100 4.527 0.007 0.000 0.332 41 F C 0.341 176.132 175.800 -0.016 0.000 1.056 41 F CA -1.250 56.742 58.000 -0.013 0.000 1.178 41 F CB 0.203 39.189 39.000 -0.023 0.000 1.037 41 F HN 0.498 nan 8.300 nan 0.000 0.580 42 c N 0.483 118.746 118.600 -0.561 0.000 3.311 42 c HA 0.785 5.359 4.570 0.007 0.000 0.325 42 c C 0.655 174.565 174.090 -0.300 0.000 1.352 42 c CA -0.503 55.615 56.329 -0.352 0.000 1.308 42 c CB 1.199 43.454 42.510 -0.425 0.000 1.619 42 c HN 0.682 nan 8.230 nan 0.000 0.469 43 G N -0.170 108.553 108.800 -0.129 0.000 2.613 43 G HA2 0.815 4.779 3.960 0.007 0.000 0.303 43 G HA3 0.815 4.779 3.960 0.007 0.000 0.303 43 G C -0.343 174.528 174.900 -0.048 0.000 1.312 43 G CA 0.157 45.237 45.100 -0.034 0.000 1.036 43 G HN 1.401 nan 8.290 nan 0.000 0.513 44 G N -2.226 106.592 108.800 0.031 0.000 2.623 44 G HA2 0.543 4.507 3.960 0.007 0.000 0.290 44 G HA3 0.543 4.507 3.960 0.007 0.000 0.290 44 G C -1.353 173.618 174.900 0.119 0.000 1.437 44 G CA -0.391 44.743 45.100 0.056 0.000 0.798 44 G HN 0.669 nan 8.290 nan 0.000 0.488 45 T N 1.096 115.733 114.554 0.139 0.000 2.812 45 T HA 0.483 4.838 4.350 0.007 0.000 0.282 45 T C 0.291 175.097 174.700 0.176 0.000 0.990 45 T CA -0.228 61.980 62.100 0.179 0.000 0.960 45 T CB 1.236 70.201 68.868 0.162 0.000 0.948 45 T HN 0.432 nan 8.240 nan 0.000 0.438 46 I N 3.822 124.512 120.570 0.200 0.000 2.533 46 I HA 0.111 4.286 4.170 0.007 0.000 0.284 46 I C 0.930 177.151 176.117 0.174 0.000 1.109 46 I CA 0.060 61.472 61.300 0.186 0.000 1.412 46 I CB 0.656 38.764 38.000 0.179 0.000 1.396 46 I HN 0.602 nan 8.210 nan 0.000 0.543 47 L N 4.957 126.297 121.223 0.195 0.000 2.609 47 L HA 0.183 4.528 4.340 0.007 0.000 0.230 47 L C 0.715 177.718 176.870 0.220 0.000 1.064 47 L CA 0.224 55.171 54.840 0.178 0.000 0.873 47 L CB 0.159 42.330 42.059 0.187 0.000 1.139 47 L HN 0.829 nan 8.230 nan 0.000 0.490 48 S N -2.407 113.482 115.700 0.315 0.000 2.694 48 S HA 0.190 4.665 4.470 0.007 0.000 0.273 48 S C 0.081 174.915 174.600 0.390 0.000 1.180 48 S CA -0.680 57.770 58.200 0.417 0.000 0.864 48 S CB 1.223 64.648 63.200 0.374 0.000 1.198 48 S HN -0.045 nan 8.310 nan 0.000 0.499 49 E N 0.178 120.490 120.200 0.187 0.000 2.160 49 E HA 0.102 4.456 4.350 0.007 0.000 0.195 49 E C 0.669 177.016 176.600 -0.422 0.000 0.991 49 E CA 1.764 57.974 56.400 -0.317 0.000 0.810 49 E CB -0.328 29.041 29.700 -0.551 0.000 0.742 49 E HN 0.569 nan 8.360 nan 0.000 0.466 50 F N -2.052 117.839 119.950 -0.098 0.000 2.724 50 F HA 0.231 4.762 4.527 0.007 0.000 0.306 50 F C -0.183 175.336 175.800 -0.468 0.000 1.100 50 F CA -0.143 57.665 58.000 -0.320 0.000 1.255 50 F CB 0.620 39.347 39.000 -0.455 0.000 1.072 50 F HN -0.147 nan 8.300 nan 0.000 0.589 51 Y N 0.875 121.282 120.300 0.177 0.000 2.376 51 Y HA 0.530 5.084 4.550 0.007 0.000 0.340 51 Y C -0.184 175.786 175.900 0.117 0.000 0.965 51 Y CA -1.529 56.654 58.100 0.138 0.000 1.078 51 Y CB 1.277 39.810 38.460 0.122 0.000 1.193 51 Y HN -0.322 nan 8.280 nan 0.000 0.452 52 I N 4.627 125.352 120.570 0.259 0.000 2.441 52 I HA 0.274 4.449 4.170 0.007 0.000 0.295 52 I C -0.730 175.510 176.117 0.204 0.000 0.994 52 I CA -0.993 60.425 61.300 0.196 0.000 1.144 52 I CB 1.614 39.699 38.000 0.142 0.000 1.314 52 I HN 0.436 nan 8.210 nan 0.000 0.445 53 L N 5.771 127.102 121.223 0.180 0.000 2.289 53 L HA 0.649 4.993 4.340 0.007 0.000 0.285 53 L C 0.069 177.012 176.870 0.121 0.000 1.049 53 L CA 0.784 55.727 54.840 0.172 0.000 0.804 53 L CB 1.398 43.564 42.059 0.178 0.000 1.195 53 L HN 0.805 nan 8.230 nan 0.000 0.428 54 T N 3.055 117.664 114.554 0.091 0.000 2.647 54 T HA 0.828 5.183 4.350 0.007 0.000 0.295 54 T C -1.326 173.355 174.700 -0.032 0.000 1.126 54 T CA -0.080 62.026 62.100 0.011 0.000 1.040 54 T CB 1.224 70.061 68.868 -0.051 0.000 1.472 54 T HN 0.834 nan 8.240 nan 0.000 0.500 55 A N 0.518 123.258 122.820 -0.133 0.000 2.301 55 A HA 0.740 5.064 4.320 0.007 0.000 0.312 55 A C 1.439 178.829 177.584 -0.324 0.000 1.182 55 A CA 0.204 52.119 52.037 -0.203 0.000 0.826 55 A CB 0.467 19.319 19.000 -0.247 0.000 1.134 55 A HN 1.158 nan 8.150 nan 0.000 0.501 56 A N 1.321 123.915 122.820 -0.376 0.000 1.908 56 A HA -0.212 4.113 4.320 0.007 0.000 0.218 56 A C 1.868 179.050 177.584 -0.671 0.000 1.181 56 A CA 2.030 53.724 52.037 -0.572 0.000 0.627 56 A CB -1.144 17.324 19.000 -0.888 0.000 0.818 56 A HN 1.127 nan 8.150 nan 0.000 0.445 57 H N -1.543 117.078 119.070 -0.748 0.000 2.456 57 H HA -0.126 4.434 4.556 0.007 0.000 0.296 57 H C 2.004 177.283 175.328 -0.081 0.000 1.079 57 H CA 1.550 57.307 56.048 -0.484 0.000 1.322 57 H CB -0.849 28.508 29.762 -0.675 0.000 1.388 57 H HN 0.426 nan 8.280 nan 0.000 0.538 58 c N 1.322 119.583 118.600 -0.565 0.000 2.422 58 c HA -0.051 4.524 4.570 0.007 0.000 0.279 58 c C 3.137 177.160 174.090 -0.111 0.000 1.305 58 c CA 0.513 56.673 56.329 -0.282 0.000 1.757 58 c CB -1.055 41.239 42.510 -0.360 0.000 1.962 58 c HN 0.515 nan 8.230 nan 0.000 0.499 59 L N -1.099 120.012 121.223 -0.187 0.000 2.127 59 L HA -0.155 4.189 4.340 0.007 0.000 0.211 59 L C 0.919 177.685 176.870 -0.173 0.000 1.089 59 L CA 1.374 56.098 54.840 -0.193 0.000 0.757 59 L CB -0.639 41.279 42.059 -0.235 0.000 0.899 59 L HN 0.402 nan 8.230 nan 0.000 0.434 60 Y N 1.009 121.291 120.300 -0.030 0.000 2.930 60 Y HA 0.384 4.938 4.550 0.007 0.000 0.386 60 Y C 1.244 177.138 175.900 -0.010 0.000 1.185 60 Y CA -0.805 57.305 58.100 0.016 0.000 1.922 60 Y CB -1.065 37.429 38.460 0.056 0.000 2.006 60 Y HN 0.060 nan 8.280 nan 0.000 0.431 61 A N 0.771 123.371 122.820 -0.367 0.000 2.587 61 A HA -0.022 4.302 4.320 0.007 0.000 0.243 61 A C 1.748 179.287 177.584 -0.076 0.000 0.998 61 A CA 1.035 52.840 52.037 -0.387 0.000 0.872 61 A CB -0.028 18.460 19.000 -0.853 0.000 0.859 61 A HN 0.751 nan 8.150 nan 0.000 0.458 62 K N 3.196 123.563 120.400 -0.056 0.000 1.991 62 K HA -0.083 4.241 4.320 0.007 0.000 0.212 62 K C 1.143 177.745 176.600 0.004 0.000 1.049 62 K CA 2.078 58.357 56.287 -0.014 0.000 0.932 62 K CB -0.180 32.307 32.500 -0.022 0.000 0.717 62 K HN 0.894 nan 8.250 nan 0.000 0.441 63 R N -1.313 119.194 120.500 0.012 0.000 2.807 63 R HA 0.693 5.037 4.340 0.007 0.000 0.276 63 R C -1.070 175.305 176.300 0.124 0.000 0.979 63 R CA -0.694 55.393 56.100 -0.021 0.000 0.928 63 R CB 1.740 32.013 30.300 -0.045 0.000 1.191 63 R HN 0.515 nan 8.270 nan 0.000 0.471 64 F N -1.464 118.518 119.950 0.052 0.000 2.645 64 F HA 0.666 5.198 4.527 0.008 0.000 0.310 64 F C -1.144 174.722 175.800 0.110 0.000 1.102 64 F CA -1.166 56.923 58.000 0.148 0.000 0.952 64 F CB 1.544 40.757 39.000 0.354 0.000 1.326 64 F HN 0.180 nan 8.300 nan 0.000 0.456 65 K N 0.760 121.370 120.400 0.349 0.000 2.372 65 K HA 0.828 5.152 4.320 0.007 0.000 0.251 65 K C -1.834 174.910 176.600 0.239 0.000 1.055 65 K CA -1.345 55.067 56.287 0.208 0.000 0.879 65 K CB 2.874 35.437 32.500 0.106 0.000 1.384 65 K HN 0.497 nan 8.250 nan 0.000 0.465 66 V N 1.551 121.569 119.914 0.173 0.000 2.444 66 V HA 0.399 4.523 4.120 0.007 0.000 0.294 66 V C -0.517 175.650 176.094 0.121 0.000 1.022 66 V CA -0.807 61.575 62.300 0.137 0.000 0.850 66 V CB 1.423 33.333 31.823 0.145 0.000 0.992 66 V HN 0.575 nan 8.190 nan 0.000 0.426 67 R N 3.497 124.034 120.500 0.062 0.000 2.346 67 R HA 0.774 5.118 4.340 0.007 0.000 0.311 67 R C -0.881 175.462 176.300 0.073 0.000 0.983 67 R CA -0.367 55.764 56.100 0.052 0.000 0.880 67 R CB 1.782 32.067 30.300 -0.026 0.000 1.100 67 R HN 0.691 nan 8.270 nan 0.000 0.453 68 V N 0.870 120.850 119.914 0.110 0.000 2.864 68 V HA 0.773 4.898 4.120 0.007 0.000 0.314 68 V C 0.607 176.752 176.094 0.085 0.000 1.073 68 V CA 0.099 62.462 62.300 0.104 0.000 0.956 68 V CB 1.552 33.443 31.823 0.114 0.000 1.023 68 V HN 0.955 nan 8.190 nan 0.000 0.435 69 G N 1.636 110.479 108.800 0.072 0.000 2.148 69 G HA2 -0.226 3.739 3.960 0.007 0.000 0.254 69 G HA3 -0.226 3.739 3.960 0.007 0.000 0.254 69 G C -0.070 174.868 174.900 0.063 0.000 0.981 69 G CA 0.473 45.602 45.100 0.049 0.000 0.670 69 G HN 1.211 nan 8.290 nan 0.000 0.528 70 D N -0.456 120.006 120.400 0.103 0.000 2.308 70 D HA 0.546 5.190 4.640 0.007 0.000 0.251 70 D C 1.527 178.004 176.300 0.294 0.000 1.127 70 D CA -0.540 53.537 54.000 0.129 0.000 0.876 70 D CB 0.561 41.362 40.800 0.001 0.000 1.176 70 D HN 0.175 nan 8.370 nan 0.000 0.446 71 R N 2.585 123.210 120.500 0.210 0.000 2.320 71 R HA 0.156 4.501 4.340 0.007 0.000 0.193 71 R C 0.270 176.714 176.300 0.239 0.000 0.885 71 R CA -0.075 56.134 56.100 0.182 0.000 1.085 71 R CB 0.055 30.388 30.300 0.054 0.000 1.253 71 R HN 0.468 nan 8.270 nan 0.000 0.636 72 N N 1.314 120.114 118.700 0.167 0.000 2.399 72 N HA 0.038 4.783 4.740 0.007 0.000 0.284 72 N C 0.367 175.921 175.510 0.072 0.000 1.025 72 N CA 0.210 53.342 53.050 0.137 0.000 0.885 72 N CB 2.076 40.608 38.487 0.074 0.000 1.339 72 N HN -0.021 nan 8.380 nan 0.000 0.487 73 T N -0.195 114.386 114.554 0.046 0.000 3.023 73 T HA -0.007 4.348 4.350 0.007 0.000 0.266 73 T C 1.711 176.400 174.700 -0.018 0.000 1.093 73 T CA 1.450 63.522 62.100 -0.047 0.000 1.129 73 T CB -0.120 68.677 68.868 -0.118 0.000 0.899 73 T HN 0.558 nan 8.240 nan 0.000 0.491 74 E N 0.652 120.859 120.200 0.011 0.000 2.274 74 E HA 0.298 4.652 4.350 0.007 0.000 0.194 74 E C 1.323 177.926 176.600 0.005 0.000 0.996 74 E CA 1.159 57.565 56.400 0.010 0.000 0.840 74 E CB -0.853 28.858 29.700 0.019 0.000 0.772 74 E HN 1.036 nan 8.360 nan 0.000 0.491 75 Q N -1.248 118.557 119.800 0.007 0.000 2.394 75 Q HA 0.666 5.010 4.340 0.007 0.000 0.273 75 Q C -0.042 175.958 176.000 -0.001 0.000 1.089 75 Q CA -0.110 55.696 55.803 0.004 0.000 0.812 75 Q CB 0.792 29.534 28.738 0.007 0.000 1.353 75 Q HN 0.827 nan 8.270 nan 0.000 0.438 76 E N 0.860 121.058 120.200 -0.004 0.000 1.802 76 E HA 0.256 4.611 4.350 0.007 0.000 0.265 76 E C 0.252 176.850 176.600 -0.003 0.000 1.168 76 E CA 0.113 56.509 56.400 -0.006 0.000 1.033 76 E CB -0.623 29.072 29.700 -0.010 0.000 1.095 76 E HN 0.754 nan 8.360 nan 0.000 0.436 77 E N 0.995 121.196 120.200 0.002 0.000 2.472 77 E HA 0.219 4.573 4.350 0.007 0.000 0.200 77 E C 1.157 177.758 176.600 0.001 0.000 1.046 77 E CA 0.348 56.750 56.400 0.003 0.000 0.871 77 E CB -0.063 29.642 29.700 0.009 0.000 0.806 77 E HN 0.925 nan 8.360 nan 0.000 0.533 78 G N -0.616 108.184 108.800 -0.001 0.000 2.814 78 G HA2 -0.099 3.866 3.960 0.007 0.000 0.677 78 G HA3 -0.099 3.866 3.960 0.007 0.000 0.677 78 G C 0.687 175.588 174.900 0.002 0.000 1.429 78 G CA -0.505 44.593 45.100 -0.002 0.000 0.868 78 G HN 0.597 nan 8.290 nan 0.000 0.553 79 G N -0.878 107.924 108.800 0.003 0.000 2.245 79 G HA2 -0.181 3.784 3.960 0.007 0.000 0.264 79 G HA3 -0.181 3.784 3.960 0.007 0.000 0.264 79 G C 0.369 175.280 174.900 0.018 0.000 0.985 79 G CA 1.711 46.817 45.100 0.010 0.000 0.625 79 G HN 1.535 nan 8.290 nan 0.000 0.536 80 E N 0.558 120.766 120.200 0.013 0.000 2.366 80 E HA 0.661 5.015 4.350 0.007 0.000 0.266 80 E C 0.380 176.987 176.600 0.012 0.000 1.051 80 E CA 0.530 56.941 56.400 0.017 0.000 0.884 80 E CB 1.324 31.026 29.700 0.003 0.000 1.006 80 E HN 1.026 nan 8.360 nan 0.000 0.417 81 A N 1.879 124.718 122.820 0.032 0.000 2.449 81 A HA 0.574 4.899 4.320 0.007 0.000 0.302 81 A C -1.237 176.350 177.584 0.004 0.000 1.048 81 A CA -0.734 51.300 52.037 -0.004 0.000 0.708 81 A CB 1.379 20.408 19.000 0.048 0.000 1.274 81 A HN 0.357 nan 8.150 nan 0.000 0.410 82 V N 3.839 123.681 119.914 -0.120 0.000 2.417 82 V HA 0.428 4.552 4.120 0.007 0.000 0.291 82 V C -0.496 175.457 176.094 -0.234 0.000 1.024 82 V CA -0.438 61.816 62.300 -0.076 0.000 0.861 82 V CB 1.255 33.048 31.823 -0.049 0.000 0.985 82 V HN 0.897 nan 8.190 nan 0.000 0.436 83 H N 3.018 122.088 119.070 -0.000 0.000 2.495 83 H HA 0.461 5.021 4.556 0.007 0.000 0.348 83 H C -0.523 174.809 175.328 0.006 0.000 1.113 83 H CA -0.627 55.416 56.048 -0.007 0.000 1.195 83 H CB 2.306 32.056 29.762 -0.019 0.000 1.521 83 H HN 0.649 nan 8.280 nan 0.000 0.509 84 E N 1.667 121.914 120.200 0.079 0.000 2.343 84 E HA 0.197 4.551 4.350 0.007 0.000 0.269 84 E C -0.327 176.298 176.600 0.043 0.000 1.047 84 E CA -0.657 55.764 56.400 0.036 0.000 0.874 84 E CB 1.758 31.457 29.700 -0.001 0.000 1.033 84 E HN 0.190 nan 8.360 nan 0.000 0.409 85 V N 2.892 122.800 119.914 -0.011 0.000 2.461 85 V HA -0.010 4.114 4.120 0.007 0.000 0.275 85 V C 1.216 177.289 176.094 -0.035 0.000 1.047 85 V CA 0.228 62.517 62.300 -0.017 0.000 0.955 85 V CB 1.126 32.898 31.823 -0.085 0.000 0.988 85 V HN 0.814 nan 8.190 nan 0.000 0.471 86 E N 4.109 124.303 120.200 -0.010 0.000 2.060 86 E HA 0.042 4.396 4.350 0.007 0.000 0.189 86 E C -0.041 176.544 176.600 -0.026 0.000 0.974 86 E CA 0.702 57.090 56.400 -0.021 0.000 0.808 86 E CB 0.591 30.281 29.700 -0.017 0.000 0.768 86 E HN 0.555 nan 8.360 nan 0.000 0.453 87 V N 1.922 121.830 119.914 -0.009 0.000 2.623 87 V HA 0.278 4.402 4.120 0.007 0.000 0.304 87 V C -0.578 175.543 176.094 0.046 0.000 1.054 87 V CA -1.026 61.279 62.300 0.010 0.000 0.882 87 V CB 1.549 33.383 31.823 0.020 0.000 1.002 87 V HN 0.122 nan 8.190 nan 0.000 0.424 88 V N 5.774 125.716 119.914 0.045 0.000 2.370 88 V HA 0.649 4.774 4.120 0.007 0.000 0.279 88 V C -0.359 175.797 176.094 0.103 0.000 1.029 88 V CA -0.041 62.315 62.300 0.094 0.000 0.870 88 V CB 1.072 32.960 31.823 0.109 0.000 0.984 88 V HN 0.746 nan 8.190 nan 0.000 0.451 89 I N 6.729 127.385 120.570 0.144 0.000 2.442 89 I HA 0.408 4.582 4.170 0.007 0.000 0.279 89 I C 0.347 176.640 176.117 0.293 0.000 1.081 89 I CA -0.238 61.161 61.300 0.166 0.000 1.197 89 I CB 0.700 38.744 38.000 0.074 0.000 1.394 89 I HN 0.654 nan 8.210 nan 0.000 0.488 90 K N 4.410 124.952 120.400 0.236 0.000 2.270 90 K HA 0.137 4.461 4.320 0.007 0.000 0.276 90 K C 0.090 176.887 176.600 0.328 0.000 1.023 90 K CA -0.538 55.887 56.287 0.229 0.000 0.955 90 K CB 0.663 33.242 32.500 0.132 0.000 0.975 90 K HN 0.420 nan 8.250 nan 0.000 0.471 91 H N 4.245 123.384 119.070 0.114 0.000 3.091 91 H HA -0.013 4.547 4.556 0.007 0.000 0.289 91 H C 0.476 175.838 175.328 0.057 0.000 0.995 91 H CA 0.479 56.481 56.048 -0.077 0.000 1.461 91 H CB 0.660 30.059 29.762 -0.604 0.000 1.510 91 H HN 0.652 nan 8.280 nan 0.000 0.546 92 N N 4.245 123.061 118.700 0.192 0.000 2.348 92 N HA -0.126 4.618 4.740 0.007 0.000 0.185 92 N C 1.276 176.862 175.510 0.128 0.000 1.019 92 N CA 0.858 54.007 53.050 0.166 0.000 0.880 92 N CB 0.059 38.607 38.487 0.102 0.000 0.965 92 N HN 0.599 nan 8.380 nan 0.000 0.437 93 R N -0.341 120.241 120.500 0.137 0.000 2.310 93 R HA 0.084 4.428 4.340 0.007 0.000 0.202 93 R C 0.034 176.230 176.300 -0.174 0.000 0.933 93 R CA -0.464 55.457 56.100 -0.298 0.000 1.054 93 R CB -0.195 29.430 30.300 -1.125 0.000 0.985 93 R HN 0.072 nan 8.270 nan 0.000 0.489 94 F N 2.091 122.020 119.950 -0.036 0.000 2.612 94 F HA -0.072 4.459 4.527 0.007 0.000 0.389 94 F C -0.266 175.538 175.800 0.006 0.000 1.055 94 F CA 0.534 58.549 58.000 0.026 0.000 1.232 94 F CB 0.559 39.589 39.000 0.049 0.000 1.044 94 F HN -0.222 nan 8.300 nan 0.000 0.560 95 T N 7.712 121.791 114.554 -0.790 0.000 2.791 95 T HA 0.229 4.583 4.350 0.007 0.000 0.288 95 T C 0.915 175.065 174.700 -0.918 0.000 0.999 95 T CA -0.761 60.930 62.100 -0.681 0.000 0.952 95 T CB 1.542 70.261 68.868 -0.248 0.000 0.938 95 T HN 0.633 nan 8.240 nan 0.000 0.444 96 K N 1.669 121.574 120.400 -0.826 0.000 2.097 96 K HA -0.107 4.217 4.320 0.007 0.000 0.206 96 K C 2.100 178.583 176.600 -0.196 0.000 1.049 96 K CA 1.021 56.992 56.287 -0.526 0.000 0.933 96 K CB 0.199 32.494 32.500 -0.342 0.000 0.717 96 K HN 0.576 nan 8.250 nan 0.000 0.442 97 E N 0.349 120.414 120.200 -0.225 0.000 2.285 97 E HA -0.105 4.249 4.350 0.007 0.000 0.194 97 E C 1.531 177.969 176.600 -0.270 0.000 0.997 97 E CA 1.521 57.793 56.400 -0.213 0.000 0.845 97 E CB -0.224 29.375 29.700 -0.168 0.000 0.782 97 E HN 0.425 nan 8.360 nan 0.000 0.491 98 T N -4.089 110.341 114.554 -0.207 0.000 2.971 98 T HA 0.048 4.402 4.350 0.007 0.000 0.252 98 T C 0.197 174.817 174.700 -0.134 0.000 1.022 98 T CA -0.147 61.825 62.100 -0.214 0.000 0.980 98 T CB -0.248 68.570 68.868 -0.083 0.000 1.044 98 T HN -0.017 nan 8.240 nan 0.000 0.501 99 Y N 1.120 121.255 120.300 -0.275 0.000 4.490 99 Y HA -0.119 4.435 4.550 0.008 0.000 0.233 99 Y C 0.279 176.261 175.900 0.137 0.000 1.101 99 Y CA -0.103 57.986 58.100 -0.019 0.000 2.010 99 Y CB -2.577 35.849 38.460 -0.056 0.000 1.622 99 Y HN 0.448 nan 8.280 nan 0.000 0.675 100 D N -0.417 120.097 120.400 0.189 0.000 2.372 100 D HA 0.294 4.938 4.640 0.007 0.000 0.243 100 D C 0.534 177.032 176.300 0.329 0.000 1.121 100 D CA 0.363 54.495 54.000 0.221 0.000 0.898 100 D CB 0.078 41.010 40.800 0.220 0.000 1.202 100 D HN 0.065 nan 8.370 nan 0.000 0.428 101 F N 0.463 120.457 119.950 0.073 0.000 3.074 101 F HA -0.233 4.299 4.527 0.008 0.000 0.287 101 F C 0.442 176.173 175.800 -0.116 0.000 0.932 101 F CA 0.381 58.260 58.000 -0.203 0.000 0.995 101 F CB -1.370 37.403 39.000 -0.379 0.000 0.966 101 F HN 0.346 nan 8.300 nan 0.000 0.721 102 D N 2.157 122.627 120.400 0.118 0.000 2.551 102 D HA 0.461 5.106 4.640 0.007 0.000 0.223 102 D C 0.006 176.235 176.300 -0.118 0.000 1.144 102 D CA 0.400 54.459 54.000 0.099 0.000 1.025 102 D CB -0.002 40.939 40.800 0.236 0.000 1.085 102 D HN 0.453 nan 8.370 nan 0.000 0.506 103 I N 0.693 121.119 120.570 -0.241 0.000 2.841 103 I HA 0.664 4.839 4.170 0.007 0.000 0.298 103 I C -1.969 174.070 176.117 -0.131 0.000 1.304 103 I CA -0.574 60.577 61.300 -0.249 0.000 1.019 103 I CB 1.746 39.423 38.000 -0.538 0.000 1.282 103 I HN 0.233 nan 8.210 nan 0.000 0.432 104 A N 5.695 128.550 122.820 0.059 0.000 2.594 104 A HA 0.809 5.133 4.320 0.007 0.000 0.295 104 A C -2.038 175.733 177.584 0.312 0.000 1.071 104 A CA -0.504 51.673 52.037 0.233 0.000 0.685 104 A CB 1.938 20.992 19.000 0.091 0.000 1.285 104 A HN 0.441 nan 8.150 nan 0.000 0.405 105 V N 1.459 121.585 119.914 0.353 0.000 2.680 105 V HA 0.587 4.712 4.120 0.007 0.000 0.309 105 V C -0.706 175.533 176.094 0.242 0.000 1.052 105 V CA -0.439 62.019 62.300 0.263 0.000 0.908 105 V CB 1.651 33.570 31.823 0.160 0.000 1.001 105 V HN 0.725 nan 8.190 nan 0.000 0.431 106 L N 4.382 125.754 121.223 0.249 0.000 2.333 106 L HA 0.637 4.982 4.340 0.007 0.000 0.280 106 L C -0.023 176.948 176.870 0.168 0.000 1.004 106 L CA -0.507 54.455 54.840 0.204 0.000 0.820 106 L CB 1.623 43.804 42.059 0.202 0.000 1.247 106 L HN 0.551 nan 8.230 nan 0.000 0.416 107 R N 3.492 124.038 120.500 0.076 0.000 2.254 107 R HA 0.582 4.926 4.340 0.007 0.000 0.318 107 R C -0.967 175.300 176.300 -0.054 0.000 1.031 107 R CA -0.525 55.472 56.100 -0.171 0.000 0.905 107 R CB 0.794 30.958 30.300 -0.227 0.000 1.050 107 R HN 0.604 nan 8.270 nan 0.000 0.456 108 L N 4.898 126.109 121.223 -0.020 0.000 2.375 108 L HA 0.242 4.586 4.340 0.007 0.000 0.271 108 L C 1.486 178.453 176.870 0.161 0.000 1.107 108 L CA -0.535 54.344 54.840 0.066 0.000 0.806 108 L CB 1.380 43.443 42.059 0.006 0.000 1.146 108 L HN 0.671 nan 8.230 nan 0.000 0.447 109 K N 0.453 120.925 120.400 0.119 0.000 2.057 109 K HA -0.073 4.252 4.320 0.007 0.000 0.207 109 K C 0.588 177.312 176.600 0.207 0.000 1.049 109 K CA 1.440 57.801 56.287 0.123 0.000 0.931 109 K CB -0.108 32.428 32.500 0.060 0.000 0.714 109 K HN 0.808 nan 8.250 nan 0.000 0.440 110 T N 0.206 114.863 114.554 0.171 0.000 2.841 110 T HA 0.355 4.709 4.350 0.007 0.000 0.283 110 T C -2.844 171.783 174.700 -0.122 0.000 1.000 110 T CA -2.447 59.717 62.100 0.106 0.000 0.977 110 T CB 2.329 71.241 68.868 0.074 0.000 0.979 110 T HN -0.162 nan 8.240 nan 0.000 0.446 111 P HA 0.294 nan 4.420 nan 0.000 0.271 111 P C -0.183 176.807 177.300 -0.516 0.000 1.218 111 P CA -0.546 61.946 63.100 -1.014 0.000 0.780 111 P CB 0.648 31.713 31.700 -1.059 0.000 0.901 112 I N 1.619 121.794 120.570 -0.659 0.000 2.556 112 I HA 0.036 4.211 4.170 0.007 0.000 0.284 112 I C 0.868 176.728 176.117 -0.429 0.000 1.114 112 I CA 0.355 61.365 61.300 -0.483 0.000 1.418 112 I CB 0.036 37.823 38.000 -0.356 0.000 1.394 112 I HN 0.192 nan 8.210 nan 0.000 0.552 113 T N 7.252 121.704 114.554 -0.171 0.000 2.738 113 T HA 0.268 4.622 4.350 0.007 0.000 0.294 113 T C -0.047 174.652 174.700 -0.001 0.000 0.914 113 T CA -0.339 61.672 62.100 -0.149 0.000 1.052 113 T CB -0.336 68.506 68.868 -0.043 0.000 0.897 113 T HN 0.078 nan 8.240 nan 0.000 0.522 114 F N 4.982 124.917 119.950 -0.024 0.000 2.529 114 F HA 0.402 4.934 4.527 0.008 0.000 0.365 114 F C 1.365 177.160 175.800 -0.009 0.000 1.102 114 F CA -0.829 57.163 58.000 -0.013 0.000 1.271 114 F CB 0.178 39.177 39.000 -0.001 0.000 1.120 114 F HN 0.541 nan 8.300 nan 0.000 0.579 115 R N 1.831 122.444 120.500 0.189 0.000 2.829 115 R HA 0.566 4.910 4.340 0.007 0.000 0.267 115 R C -1.132 175.190 176.300 0.037 0.000 1.051 115 R CA -1.297 54.855 56.100 0.088 0.000 0.927 115 R CB 0.814 31.153 30.300 0.064 0.000 1.292 115 R HN 0.382 nan 8.270 nan 0.000 0.445 116 M N 2.633 122.239 119.600 0.010 0.000 2.286 116 M HA 0.039 4.524 4.480 0.007 0.000 0.365 116 M C -0.183 176.092 176.300 -0.041 0.000 1.443 116 M CA 1.119 56.405 55.300 -0.024 0.000 0.951 116 M CB -0.655 31.932 32.600 -0.020 0.000 1.961 116 M HN 0.767 nan 8.290 nan 0.000 0.468 117 N N 1.940 120.584 118.700 -0.093 0.000 2.878 117 N HA -0.146 4.598 4.740 0.007 0.000 0.247 117 N C -1.377 174.063 175.510 -0.116 0.000 1.021 117 N CA 1.031 54.003 53.050 -0.130 0.000 0.873 117 N CB -1.216 37.219 38.487 -0.085 0.000 1.128 117 N HN 0.489 nan 8.380 nan 0.000 0.571 118 V N -0.196 119.671 119.914 -0.079 0.000 2.568 118 V HA 0.807 4.931 4.120 0.007 0.000 0.276 118 V C -0.281 175.777 176.094 -0.059 0.000 1.002 118 V CA -0.241 62.052 62.300 -0.012 0.000 0.879 118 V CB 1.613 33.495 31.823 0.099 0.000 1.040 118 V HN 0.366 nan 8.190 nan 0.000 0.457 119 A N 6.421 129.122 122.820 -0.197 0.000 2.589 119 A HA 0.998 5.323 4.320 0.007 0.000 0.296 119 A C -3.293 174.140 177.584 -0.251 0.000 1.062 119 A CA -1.360 50.403 52.037 -0.456 0.000 0.686 119 A CB 2.489 21.340 19.000 -0.249 0.000 1.282 119 A HN 0.428 nan 8.150 nan 0.000 0.404 120 P HA 0.479 nan 4.420 nan 0.000 0.278 120 P C -0.114 177.217 177.300 0.051 0.000 1.238 120 P CA 0.109 63.149 63.100 -0.100 0.000 0.794 120 P CB 1.404 33.012 31.700 -0.153 0.000 0.955 121 A N 2.359 125.158 122.820 -0.034 0.000 2.286 121 A HA 0.395 4.720 4.320 0.007 0.000 0.286 121 A C 0.090 177.515 177.584 -0.265 0.000 1.097 121 A CA -0.408 51.358 52.037 -0.453 0.000 0.821 121 A CB 0.014 18.567 19.000 -0.745 0.000 1.076 121 A HN 0.629 nan 8.150 nan 0.000 0.490 122 C N 1.384 120.467 119.300 -0.363 0.000 2.527 122 C HA 0.473 4.937 4.460 0.007 0.000 0.396 122 C C 0.957 175.965 174.990 0.030 0.000 1.289 122 C CA -0.378 58.513 59.018 -0.213 0.000 2.047 122 C CB -0.977 26.447 27.740 -0.527 0.000 2.568 122 C HN 0.731 nan 8.230 nan 0.000 0.573 123 L N 1.511 122.803 121.223 0.115 0.000 2.642 123 L HA 0.388 4.733 4.340 0.007 0.000 0.229 123 L C 0.598 177.642 176.870 0.290 0.000 1.179 123 L CA -0.354 54.600 54.840 0.190 0.000 0.834 123 L CB 0.278 42.419 42.059 0.135 0.000 1.515 123 L HN 0.631 nan 8.230 nan 0.000 0.512 124 E N -0.237 120.039 120.200 0.127 0.000 2.191 124 E HA 0.164 4.518 4.350 0.007 0.000 0.278 124 E C 0.319 176.995 176.600 0.127 0.000 0.972 124 E CA -0.401 56.054 56.400 0.091 0.000 0.804 124 E CB 1.952 31.661 29.700 0.015 0.000 1.110 124 E HN 0.338 nan 8.360 nan 0.000 0.394 125 R N 2.750 123.296 120.500 0.076 0.000 2.103 125 R HA -0.219 4.125 4.340 0.007 0.000 0.234 125 R C 0.830 177.135 176.300 0.010 0.000 1.132 125 R CA 2.294 58.419 56.100 0.040 0.000 0.925 125 R CB -0.039 30.277 30.300 0.026 0.000 0.842 125 R HN 0.564 nan 8.270 nan 0.000 0.430 126 D N -0.661 119.750 120.400 0.018 0.000 2.123 126 D HA -0.203 4.442 4.640 0.007 0.000 0.196 126 D C 1.428 177.718 176.300 -0.016 0.000 0.992 126 D CA 1.266 55.260 54.000 -0.010 0.000 0.833 126 D CB -0.544 40.258 40.800 0.004 0.000 0.954 126 D HN 0.438 nan 8.370 nan 0.000 0.455 127 W N 1.849 123.049 121.300 -0.167 0.000 2.358 127 W HA -0.092 4.573 4.660 0.008 0.000 0.303 127 W C 2.325 178.669 176.519 -0.291 0.000 1.208 127 W CA 2.176 59.380 57.345 -0.234 0.000 1.274 127 W CB -0.266 29.042 29.460 -0.253 0.000 1.138 127 W HN -0.038 nan 8.180 nan 0.000 0.515 128 A N 0.527 123.239 122.820 -0.180 0.000 1.877 128 A HA -0.251 4.073 4.320 0.007 0.000 0.216 128 A C 1.810 179.131 177.584 -0.437 0.000 1.186 128 A CA 2.036 53.833 52.037 -0.401 0.000 0.620 128 A CB -0.943 17.982 19.000 -0.124 0.000 0.822 128 A HN 0.497 nan 8.150 nan 0.000 0.443 129 E N 0.398 120.419 120.200 -0.299 0.000 2.058 129 E HA -0.149 4.205 4.350 0.007 0.000 0.194 129 E C 1.657 178.044 176.600 -0.356 0.000 0.997 129 E CA 1.492 57.716 56.400 -0.294 0.000 0.801 129 E CB -0.272 29.308 29.700 -0.200 0.000 0.746 129 E HN 0.703 nan 8.360 nan 0.000 0.450 130 S N 0.615 116.096 115.700 -0.365 0.000 2.871 130 S HA 0.078 4.552 4.470 0.007 0.000 0.254 130 S C 0.992 175.302 174.600 -0.483 0.000 1.088 130 S CA -0.135 57.850 58.200 -0.358 0.000 1.166 130 S CB -0.080 62.961 63.200 -0.266 0.000 0.826 130 S HN 0.168 nan 8.310 nan 0.000 0.471 131 M N 0.069 119.301 119.600 -0.613 0.000 2.801 131 M HA -0.222 4.262 4.480 0.007 0.000 0.148 131 M C 1.260 177.038 176.300 -0.871 0.000 0.695 131 M CA 2.210 56.968 55.300 -0.904 0.000 0.559 131 M CB -3.361 28.837 32.600 -0.670 0.000 2.057 131 M HN 0.824 nan 8.290 nan 0.000 0.278 132 T N -2.439 111.776 114.554 -0.566 0.000 3.163 132 T HA 0.252 4.606 4.350 0.007 0.000 0.252 132 T C 0.766 175.293 174.700 -0.287 0.000 1.056 132 T CA -0.094 61.770 62.100 -0.394 0.000 0.947 132 T CB 0.479 69.166 68.868 -0.302 0.000 1.016 132 T HN 0.486 nan 8.240 nan 0.000 0.554 133 Q N 0.977 120.603 119.800 -0.290 0.000 2.317 133 Q HA 0.360 4.704 4.340 0.007 0.000 0.229 133 Q C 0.789 176.816 176.000 0.044 0.000 0.984 133 Q CA -0.368 55.390 55.803 -0.075 0.000 0.911 133 Q CB 1.351 30.104 28.738 0.025 0.000 1.217 133 Q HN 0.279 nan 8.270 nan 0.000 0.501 134 K N 0.025 120.473 120.400 0.080 0.000 2.057 134 K HA -0.073 4.251 4.320 0.007 0.000 0.206 134 K C 1.015 177.730 176.600 0.192 0.000 1.050 134 K CA 1.431 57.781 56.287 0.107 0.000 0.935 134 K CB 0.125 32.658 32.500 0.055 0.000 0.715 134 K HN 0.754 nan 8.250 nan 0.000 0.439 135 T N -2.766 111.898 114.554 0.183 0.000 2.864 135 T HA 0.657 5.011 4.350 0.007 0.000 0.299 135 T C -0.155 174.547 174.700 0.003 0.000 1.166 135 T CA -0.878 61.258 62.100 0.060 0.000 1.007 135 T CB 2.281 71.160 68.868 0.018 0.000 1.219 135 T HN 0.120 nan 8.240 nan 0.000 0.506 136 G N 0.035 108.688 108.800 -0.246 0.000 2.816 136 G HA2 0.705 4.670 3.960 0.007 0.000 0.288 136 G HA3 0.705 4.670 3.960 0.007 0.000 0.288 136 G C -1.569 173.110 174.900 -0.368 0.000 1.334 136 G CA -1.080 43.808 45.100 -0.354 0.000 0.978 136 G HN 0.803 nan 8.290 nan 0.000 0.493 137 I N 0.157 120.505 120.570 -0.370 0.000 2.406 137 I HA 0.445 4.620 4.170 0.007 0.000 0.290 137 I C -0.068 175.910 176.117 -0.232 0.000 0.999 137 I CA -0.912 60.273 61.300 -0.191 0.000 1.124 137 I CB 1.868 39.870 38.000 0.004 0.000 1.289 137 I HN 0.255 nan 8.210 nan 0.000 0.441 138 V N 6.206 126.060 119.914 -0.099 0.000 2.547 138 V HA 0.864 4.989 4.120 0.007 0.000 0.299 138 V C -0.206 175.920 176.094 0.053 0.000 1.040 138 V CA 0.065 62.400 62.300 0.057 0.000 0.913 138 V CB 1.864 33.828 31.823 0.234 0.000 0.992 138 V HN 0.933 nan 8.190 nan 0.000 0.449 139 S N 3.894 119.636 115.700 0.070 0.000 2.651 139 S HA 1.043 5.518 4.470 0.007 0.000 0.279 139 S C -0.345 174.246 174.600 -0.014 0.000 1.148 139 S CA -0.163 58.036 58.200 -0.002 0.000 0.837 139 S CB 1.794 64.971 63.200 -0.038 0.000 1.138 139 S HN 2.043 nan 8.310 nan 0.000 0.478 140 G N -0.421 108.306 108.800 -0.122 0.000 2.320 140 G HA2 0.400 4.365 3.960 0.007 0.000 0.297 140 G HA3 0.400 4.365 3.960 0.007 0.000 0.297 140 G C -1.160 173.591 174.900 -0.248 0.000 1.344 140 G CA -0.830 44.193 45.100 -0.128 0.000 0.851 140 G HN 0.581 nan 8.290 nan 0.000 0.567 141 F N 1.619 121.570 119.950 0.002 0.000 2.660 141 F HA 0.397 4.929 4.527 0.008 0.000 0.302 141 F C 1.909 177.717 175.800 0.015 0.000 1.103 141 F CA 0.279 58.280 58.000 0.003 0.000 1.340 141 F CB 0.595 39.591 39.000 -0.007 0.000 1.048 141 F HN 0.646 nan 8.300 nan 0.000 0.551 142 G N 0.453 109.340 108.800 0.145 0.000 2.683 142 G HA2 0.173 4.137 3.960 0.007 0.000 0.260 142 G HA3 0.173 4.137 3.960 0.007 0.000 0.260 142 G C 0.093 175.049 174.900 0.094 0.000 1.238 142 G CA -0.772 44.396 45.100 0.113 0.000 0.934 142 G HN 0.145 nan 8.290 nan 0.000 0.534 143 R N -0.646 119.906 120.500 0.087 0.000 2.537 143 R HA 0.032 4.376 4.340 0.007 0.000 0.281 143 R C 1.543 177.888 176.300 0.076 0.000 0.988 143 R CA 0.832 56.983 56.100 0.085 0.000 1.077 143 R CB 0.202 30.554 30.300 0.087 0.000 0.932 143 R HN 0.681 nan 8.270 nan 0.000 0.409 144 T N -1.435 113.172 114.554 0.088 0.000 3.129 144 T HA -0.006 4.348 4.350 0.007 0.000 0.251 144 T C 0.644 175.419 174.700 0.125 0.000 1.117 144 T CA 0.487 62.637 62.100 0.082 0.000 1.034 144 T CB -0.068 68.846 68.868 0.076 0.000 0.968 144 T HN 0.610 nan 8.240 nan 0.000 0.526 148 K N 1.117 121.748 120.400 0.385 0.000 2.374 148 K HA 0.421 4.745 4.320 0.007 0.000 0.196 148 K C 0.615 177.302 176.600 0.145 0.000 1.023 148 K CA 0.572 57.005 56.287 0.243 0.000 1.103 148 K CB 0.756 33.371 32.500 0.192 0.000 0.848 148 K HN 0.243 nan 8.250 nan 0.000 0.528 149 G N -0.433 108.489 108.800 0.203 0.000 2.695 149 G HA2 0.570 4.534 3.960 0.007 0.000 0.213 149 G HA3 0.570 4.534 3.960 0.007 0.000 0.213 149 G C -0.058 174.891 174.900 0.081 0.000 1.406 149 G CA 0.224 45.377 45.100 0.089 0.000 1.049 149 G HN 0.805 nan 8.290 nan 0.000 0.573 150 R N -0.838 119.706 120.500 0.072 0.000 2.803 150 R HA 0.644 4.989 4.340 0.007 0.000 0.276 150 R C 0.105 176.451 176.300 0.077 0.000 0.978 150 R CA -0.722 55.417 56.100 0.065 0.000 0.939 150 R CB 0.106 30.435 30.300 0.047 0.000 1.179 150 R HN 0.696 nan 8.270 nan 0.000 0.472 151 Q N 0.962 120.810 119.800 0.080 0.000 2.315 151 Q HA 0.086 4.430 4.340 0.007 0.000 0.289 151 Q C 0.002 176.063 176.000 0.102 0.000 1.044 151 Q CA 0.378 56.239 55.803 0.096 0.000 0.920 151 Q CB 0.897 29.695 28.738 0.099 0.000 1.214 151 Q HN 0.714 nan 8.270 nan 0.000 0.392 152 S N 0.845 116.617 115.700 0.121 0.000 2.549 152 S HA 0.024 4.499 4.470 0.007 0.000 0.283 152 S C 1.224 175.936 174.600 0.187 0.000 1.320 152 S CA -0.065 58.209 58.200 0.124 0.000 1.058 152 S CB 0.601 63.856 63.200 0.092 0.000 0.882 152 S HN 0.721 nan 8.310 nan 0.000 0.498 153 T N 1.418 116.059 114.554 0.146 0.000 3.088 153 T HA 0.256 4.610 4.350 0.007 0.000 0.259 153 T C 0.820 175.666 174.700 0.243 0.000 1.122 153 T CA 0.487 62.684 62.100 0.162 0.000 1.095 153 T CB -0.294 68.626 68.868 0.087 0.000 0.930 153 T HN 0.747 nan 8.240 nan 0.000 0.508 154 R N 0.667 121.278 120.500 0.185 0.000 2.562 154 R HA 0.775 5.119 4.340 0.007 0.000 0.298 154 R C -0.621 175.625 176.300 -0.090 0.000 0.961 154 R CA -1.119 55.043 56.100 0.103 0.000 0.881 154 R CB 0.253 30.571 30.300 0.031 0.000 1.159 154 R HN 0.341 nan 8.270 nan 0.000 0.450 155 L N 1.850 122.871 121.223 -0.337 0.000 2.477 155 L HA 0.310 4.655 4.340 0.007 0.000 0.272 155 L C -0.080 176.571 176.870 -0.365 0.000 1.157 155 L CA 0.463 54.847 54.840 -0.759 0.000 0.889 155 L CB 0.309 41.900 42.059 -0.781 0.000 1.158 155 L HN 0.778 nan 8.230 nan 0.000 0.473 156 K N 5.981 126.194 120.400 -0.311 0.000 2.221 156 K HA 0.742 5.066 4.320 0.007 0.000 0.243 156 K C -0.700 175.814 176.600 -0.144 0.000 0.968 156 K CA -0.792 55.394 56.287 -0.169 0.000 0.846 156 K CB 1.988 34.429 32.500 -0.099 0.000 1.141 156 K HN 0.738 nan 8.250 nan 0.000 0.434 157 M N 0.407 119.951 119.600 -0.093 0.000 2.658 157 M HA 0.647 5.131 4.480 0.007 0.000 0.295 157 M C -1.459 174.823 176.300 -0.030 0.000 1.248 157 M CA -1.069 54.194 55.300 -0.061 0.000 0.843 157 M CB 2.097 34.656 32.600 -0.068 0.000 1.749 157 M HN 0.448 nan 8.290 nan 0.000 0.464 158 L N 1.337 122.553 121.223 -0.013 0.000 2.588 158 L HA 0.430 4.775 4.340 0.007 0.000 0.263 158 L C -1.400 175.467 176.870 -0.005 0.000 0.935 158 L CA -0.230 54.610 54.840 0.001 0.000 0.891 158 L CB 2.431 44.501 42.059 0.018 0.000 1.318 158 L HN 1.059 nan 8.230 nan 0.000 0.409 159 E N 3.920 124.119 120.200 -0.002 0.000 2.290 159 E HA 0.415 4.769 4.350 0.007 0.000 0.277 159 E C -1.141 175.454 176.600 -0.010 0.000 1.035 159 E CA -0.487 55.906 56.400 -0.012 0.000 0.873 159 E CB 1.223 30.928 29.700 0.007 0.000 1.029 159 E HN 0.410 nan 8.360 nan 0.000 0.419 160 V N 2.389 122.277 119.914 -0.044 0.000 2.483 160 V HA 0.517 4.641 4.120 0.007 0.000 0.297 160 V C -2.643 173.417 176.094 -0.057 0.000 1.027 160 V CA -2.847 59.443 62.300 -0.017 0.000 0.855 160 V CB 1.201 33.042 31.823 0.029 0.000 0.995 160 V HN 0.593 nan 8.190 nan 0.000 0.424 161 P HA 0.192 nan 4.420 nan 0.000 0.268 161 P C -0.833 176.462 177.300 -0.008 0.000 1.204 161 P CA 0.309 63.417 63.100 0.014 0.000 0.768 161 P CB 0.049 31.778 31.700 0.048 0.000 0.842 162 Y N 1.352 121.662 120.300 0.017 0.000 2.497 162 Y HA 0.146 4.701 4.550 0.008 0.000 0.334 162 Y C 0.900 176.758 175.900 -0.070 0.000 1.199 162 Y CA 0.609 58.701 58.100 -0.013 0.000 1.425 162 Y CB 0.288 38.696 38.460 -0.085 0.000 1.291 162 Y HN 0.082 nan 8.280 nan 0.000 0.562 163 V N 4.695 124.640 119.914 0.052 0.000 2.459 163 V HA 0.152 4.276 4.120 0.007 0.000 0.295 163 V C -0.240 175.810 176.094 -0.074 0.000 1.029 163 V CA -1.317 60.896 62.300 -0.145 0.000 0.874 163 V CB 1.599 33.096 31.823 -0.543 0.000 0.985 163 V HN 0.800 nan 8.190 nan 0.000 0.438 164 D N 4.451 124.802 120.400 -0.081 0.000 2.423 164 D HA -0.031 4.613 4.640 0.007 0.000 0.238 164 D C 1.005 177.277 176.300 -0.047 0.000 1.142 164 D CA -0.425 53.541 54.000 -0.058 0.000 0.884 164 D CB 1.422 42.190 40.800 -0.052 0.000 1.199 164 D HN 0.523 nan 8.370 nan 0.000 0.438 165 R N 2.513 122.997 120.500 -0.027 0.000 2.105 165 R HA -0.200 4.144 4.340 0.007 0.000 0.239 165 R C 1.562 177.864 176.300 0.003 0.000 1.135 165 R CA 1.833 57.932 56.100 -0.002 0.000 0.967 165 R CB -0.159 30.141 30.300 -0.001 0.000 0.861 165 R HN 0.596 nan 8.270 nan 0.000 0.442 166 N N -0.495 118.202 118.700 -0.004 0.000 2.106 166 N HA -0.110 4.634 4.740 0.007 0.000 0.188 166 N C 1.682 177.204 175.510 0.019 0.000 1.029 166 N CA 1.658 54.713 53.050 0.008 0.000 0.848 166 N CB -0.026 38.463 38.487 0.002 0.000 1.007 166 N HN 0.092 nan 8.380 nan 0.000 0.423 167 S N 0.158 115.862 115.700 0.007 0.000 2.382 167 S HA -0.181 4.293 4.470 0.007 0.000 0.228 167 S C 2.224 176.858 174.600 0.057 0.000 1.027 167 S CA 0.653 58.871 58.200 0.032 0.000 0.991 167 S CB -0.508 62.690 63.200 -0.004 0.000 0.823 167 S HN 0.512 nan 8.310 nan 0.000 0.469 168 c N 2.254 120.849 118.600 -0.008 0.000 2.413 168 c HA -0.130 4.445 4.570 0.007 0.000 0.278 168 c C 2.536 176.684 174.090 0.096 0.000 1.224 168 c CA 1.219 57.563 56.329 0.026 0.000 1.732 168 c CB -1.131 41.377 42.510 -0.003 0.000 2.050 168 c HN 0.554 nan 8.230 nan 0.000 0.463 169 K N 0.286 120.730 120.400 0.073 0.000 2.032 169 K HA -0.151 4.173 4.320 0.007 0.000 0.209 169 K C 2.000 178.647 176.600 0.078 0.000 1.048 169 K CA 2.224 58.560 56.287 0.082 0.000 0.927 169 K CB -0.471 32.066 32.500 0.061 0.000 0.712 169 K HN 0.627 nan 8.250 nan 0.000 0.441 170 L N -0.765 120.499 121.223 0.068 0.000 2.291 170 L HA 0.023 4.367 4.340 0.007 0.000 0.214 170 L C 2.381 179.290 176.870 0.065 0.000 1.120 170 L CA 1.677 56.550 54.840 0.055 0.000 0.799 170 L CB -1.702 40.383 42.059 0.044 0.000 0.925 170 L HN 0.358 nan 8.230 nan 0.000 0.446 171 S N -0.921 114.846 115.700 0.112 0.000 2.453 171 S HA -0.016 4.459 4.470 0.007 0.000 0.231 171 S C 1.303 175.944 174.600 0.068 0.000 1.005 171 S CA 0.706 58.972 58.200 0.110 0.000 0.949 171 S CB -0.538 62.808 63.200 0.244 0.000 0.774 171 S HN 0.738 nan 8.310 nan 0.000 0.510 172 S N 0.343 116.098 115.700 0.091 0.000 2.541 172 S HA 0.483 4.958 4.470 0.007 0.000 0.283 172 S C 0.863 175.462 174.600 -0.002 0.000 1.196 172 S CA -0.582 57.681 58.200 0.106 0.000 1.062 172 S CB 1.347 64.682 63.200 0.225 0.000 1.009 172 S HN 0.358 nan 8.310 nan 0.000 0.502 173 S N 3.260 118.870 115.700 -0.151 0.000 2.453 173 S HA 0.171 4.645 4.470 0.007 0.000 0.231 173 S C -0.187 174.055 174.600 -0.597 0.000 1.005 173 S CA 0.699 58.610 58.200 -0.483 0.000 0.949 173 S CB -0.270 62.416 63.200 -0.856 0.000 0.774 173 S HN 0.658 nan 8.310 nan 0.000 0.510 174 F N 0.524 120.528 119.950 0.089 0.000 2.575 174 F HA 0.485 5.016 4.527 0.007 0.000 0.330 174 F C 0.332 176.199 175.800 0.112 0.000 1.056 174 F CA -1.833 56.178 58.000 0.018 0.000 0.964 174 F CB 0.411 39.293 39.000 -0.197 0.000 1.258 174 F HN -0.156 nan 8.300 nan 0.000 0.484 175 I N 3.976 124.696 120.570 0.251 0.000 2.741 175 I HA -0.061 4.114 4.170 0.007 0.000 0.288 175 I C -0.031 176.259 176.117 0.289 0.000 1.192 175 I CA 0.416 61.832 61.300 0.193 0.000 1.426 175 I CB -0.200 37.870 38.000 0.116 0.000 1.367 175 I HN 0.255 nan 8.210 nan 0.000 0.563 176 I N 6.691 127.409 120.570 0.247 0.000 2.287 176 I HA 0.098 4.272 4.170 0.007 0.000 0.290 176 I C 1.106 177.317 176.117 0.156 0.000 1.069 176 I CA -0.322 61.122 61.300 0.239 0.000 1.237 176 I CB 0.386 38.488 38.000 0.170 0.000 1.418 176 I HN 0.574 nan 8.210 nan 0.000 0.481 177 T N 2.844 117.492 114.554 0.156 0.000 2.726 177 T HA 0.092 4.446 4.350 0.007 0.000 0.294 177 T C 1.187 175.923 174.700 0.059 0.000 1.013 177 T CA -0.360 61.795 62.100 0.092 0.000 0.996 177 T CB 0.701 69.615 68.868 0.078 0.000 1.016 177 T HN 0.678 nan 8.240 nan 0.000 0.529 178 Q N 0.487 120.294 119.800 0.013 0.000 2.500 178 Q HA -0.024 4.320 4.340 0.007 0.000 0.213 178 Q C 0.686 176.651 176.000 -0.059 0.000 0.974 178 Q CA 0.781 56.572 55.803 -0.020 0.000 0.918 178 Q CB -0.314 28.398 28.738 -0.043 0.000 0.980 178 Q HN 0.547 nan 8.270 nan 0.000 0.505 179 N N 0.091 118.750 118.700 -0.069 0.000 2.251 179 N HA 0.270 5.014 4.740 0.007 0.000 0.217 179 N C -0.635 174.932 175.510 0.095 0.000 1.124 179 N CA 0.327 53.324 53.050 -0.088 0.000 0.843 179 N CB 0.516 38.863 38.487 -0.233 0.000 1.024 179 N HN 0.322 nan 8.380 nan 0.000 0.501 180 M N 0.168 119.837 119.600 0.114 0.000 2.550 180 M HA 0.461 4.945 4.480 0.007 0.000 0.292 180 M C -1.260 175.149 176.300 0.182 0.000 1.221 180 M CA -1.036 54.337 55.300 0.123 0.000 0.873 180 M CB 2.634 35.309 32.600 0.124 0.000 1.727 180 M HN -0.025 nan 8.290 nan 0.000 0.459 181 F N -0.942 119.026 119.950 0.029 0.000 2.629 181 F HA 0.854 5.385 4.527 0.007 0.000 0.316 181 F C -1.412 174.397 175.800 0.015 0.000 1.081 181 F CA -1.179 56.826 58.000 0.007 0.000 0.954 181 F CB 0.890 39.892 39.000 0.004 0.000 1.337 181 F HN 0.474 nan 8.300 nan 0.000 0.474 182 c N 2.328 121.009 118.600 0.134 0.000 2.365 182 c HA 0.947 5.522 4.570 0.007 0.000 0.351 182 c C 0.143 174.306 174.090 0.122 0.000 1.240 182 c CA 0.082 56.423 56.329 0.021 0.000 2.062 182 c CB 0.252 42.696 42.510 -0.110 0.000 2.387 182 c HN 1.052 nan 8.230 nan 0.000 0.537 183 A N 2.333 125.228 122.820 0.124 0.000 2.520 183 A HA 0.953 5.278 4.320 0.007 0.000 0.298 183 A C -0.112 177.595 177.584 0.206 0.000 1.051 183 A CA 0.410 52.502 52.037 0.092 0.000 0.690 183 A CB 1.188 20.130 19.000 -0.097 0.000 1.281 183 A HN 2.090 nan 8.150 nan 0.000 0.402 184 G N -0.016 108.882 108.800 0.163 0.000 2.217 184 G HA2 0.321 4.286 3.960 0.007 0.000 0.173 184 G HA3 0.321 4.286 3.960 0.007 0.000 0.173 184 G C 1.038 176.105 174.900 0.278 0.000 1.324 184 G CA 0.688 45.922 45.100 0.223 0.000 1.225 184 G HN 2.142 nan 8.290 nan 0.000 0.494 185 T N -0.437 114.092 114.554 -0.041 0.000 2.858 185 T HA -0.220 4.134 4.350 0.007 0.000 0.263 185 T C 1.218 175.904 174.700 -0.023 0.000 1.072 185 T CA 2.337 64.413 62.100 -0.041 0.000 1.141 185 T CB -0.389 68.464 68.868 -0.024 0.000 0.821 185 T HN 0.741 nan 8.240 nan 0.000 0.517 186 K N 1.463 121.861 120.400 -0.003 0.000 2.489 186 K HA -0.036 4.289 4.320 0.007 0.000 0.278 186 K C 0.231 176.826 176.600 -0.008 0.000 1.000 186 K CA -0.007 56.282 56.287 0.003 0.000 1.012 186 K CB 0.313 32.825 32.500 0.020 0.000 0.903 186 K HN 0.177 nan 8.250 nan 0.000 0.485 187 Q N 3.894 123.687 119.800 -0.011 0.000 3.247 187 Q HA 0.097 4.441 4.340 0.007 0.000 0.326 187 Q C -1.008 174.979 176.000 -0.021 0.000 1.402 187 Q CA 0.484 56.270 55.803 -0.028 0.000 0.994 187 Q CB 0.177 28.897 28.738 -0.029 0.000 1.647 187 Q HN 0.517 nan 8.270 nan 0.000 0.523 188 E N 0.718 120.913 120.200 -0.009 0.000 2.290 188 E HA 0.455 4.809 4.350 0.007 0.000 0.274 188 E C -1.265 175.345 176.600 0.017 0.000 0.889 188 E CA -0.471 55.932 56.400 0.004 0.000 0.760 188 E CB 1.870 31.581 29.700 0.018 0.000 1.206 188 E HN 0.055 nan 8.360 nan 0.000 0.419 189 D N 0.472 120.882 120.400 0.017 0.000 2.710 189 D HA 0.466 5.111 4.640 0.007 0.000 0.276 189 D C -1.374 174.947 176.300 0.035 0.000 1.267 189 D CA -0.365 53.655 54.000 0.033 0.000 0.772 189 D CB 1.699 42.500 40.800 0.002 0.000 1.299 189 D HN 0.444 nan 8.370 nan 0.000 0.421 190 A N -0.066 122.783 122.820 0.048 0.000 2.296 190 A HA 0.666 4.991 4.320 0.007 0.000 0.264 190 A C 0.168 177.752 177.584 0.000 0.000 1.097 190 A CA -0.081 51.973 52.037 0.029 0.000 0.811 190 A CB 0.516 19.528 19.000 0.020 0.000 1.072 190 A HN 0.651 nan 8.150 nan 0.000 0.495 191 c N -1.706 116.902 118.600 0.013 0.000 3.292 191 c HA 0.485 5.059 4.570 0.007 0.000 0.369 191 c C -0.663 173.456 174.090 0.048 0.000 1.664 191 c CA -0.536 55.806 56.329 0.021 0.000 1.204 191 c CB 0.566 43.091 42.510 0.024 0.000 1.978 191 c HN 0.926 nan 8.230 nan 0.000 0.435 192 Q N 0.423 120.262 119.800 0.064 0.000 2.300 192 Q HA 0.382 4.727 4.340 0.007 0.000 0.280 192 Q C 0.989 177.049 176.000 0.099 0.000 1.033 192 Q CA 1.547 57.405 55.803 0.092 0.000 0.903 192 Q CB 0.569 29.361 28.738 0.089 0.000 1.195 192 Q HN 1.298 nan 8.270 nan 0.000 0.386 193 G N 3.054 111.923 108.800 0.115 0.000 2.259 193 G HA2 -0.213 3.752 3.960 0.007 0.000 0.217 193 G HA3 -0.213 3.752 3.960 0.007 0.000 0.217 193 G C 0.452 175.408 174.900 0.093 0.000 1.001 193 G CA 0.125 45.290 45.100 0.108 0.000 0.627 193 G HN 0.672 nan 8.290 nan 0.000 0.501 194 D N 1.101 121.552 120.400 0.086 0.000 2.305 194 D HA 0.171 4.815 4.640 0.007 0.000 0.206 194 D C 1.382 177.721 176.300 0.065 0.000 0.974 194 D CA 0.769 54.812 54.000 0.073 0.000 0.871 194 D CB 0.026 40.861 40.800 0.059 0.000 0.947 194 D HN 0.354 nan 8.370 nan 0.000 0.516 195 S N -0.430 115.321 115.700 0.085 0.000 2.573 195 S HA 0.238 4.713 4.470 0.007 0.000 0.297 195 S C 1.553 176.151 174.600 -0.002 0.000 1.280 195 S CA 0.918 59.181 58.200 0.105 0.000 1.061 195 S CB 0.766 64.122 63.200 0.259 0.000 0.812 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 2.358 111.154 108.800 -0.008 0.000 2.268 196 G HA2 -0.193 3.771 3.960 0.007 0.000 0.240 196 G HA3 -0.193 3.771 3.960 0.007 0.000 0.240 196 G C 0.459 175.378 174.900 0.031 0.000 1.010 196 G CA 0.020 45.092 45.100 -0.046 0.000 0.618 196 G HN 1.134 nan 8.290 nan 0.000 0.516 197 G N 0.661 109.500 108.800 0.066 0.000 2.653 197 G HA2 0.568 4.533 3.960 0.007 0.000 0.265 197 G HA3 0.568 4.533 3.960 0.007 0.000 0.265 197 G C -2.302 172.700 174.900 0.170 0.000 1.237 197 G CA -0.415 44.751 45.100 0.111 0.000 0.946 197 G HN 0.308 nan 8.290 nan 0.000 0.522 198 P HA 0.154 nan 4.420 nan 0.000 0.279 198 P C -0.711 176.746 177.300 0.261 0.000 1.239 198 P CA -0.024 63.207 63.100 0.218 0.000 0.789 198 P CB 0.867 32.715 31.700 0.247 0.000 0.933 199 H N 3.086 122.257 119.070 0.168 0.000 2.646 199 H HA 0.466 5.026 4.556 0.007 0.000 0.328 199 H C -1.260 174.125 175.328 0.095 0.000 0.998 199 H CA -0.729 55.382 56.048 0.106 0.000 1.225 199 H CB 1.036 30.809 29.762 0.019 0.000 1.457 199 H HN 0.179 nan 8.280 nan 0.000 0.505 200 V N 2.760 122.629 119.914 -0.074 0.000 2.864 200 V HA 0.679 4.804 4.120 0.007 0.000 0.314 200 V C -0.284 175.842 176.094 0.052 0.000 1.073 200 V CA -0.750 61.578 62.300 0.046 0.000 0.956 200 V CB 1.861 33.670 31.823 -0.022 0.000 1.023 200 V HN 0.738 nan 8.190 nan 0.000 0.435 201 T N 3.253 117.916 114.554 0.183 0.000 2.812 201 T HA 0.496 4.851 4.350 0.007 0.000 0.282 201 T C -0.311 174.496 174.700 0.177 0.000 0.990 201 T CA -0.449 61.758 62.100 0.178 0.000 0.960 201 T CB 1.321 70.316 68.868 0.212 0.000 0.948 201 T HN 0.935 nan 8.240 nan 0.000 0.438 202 R N 2.875 123.385 120.500 0.017 0.000 2.340 202 R HA 0.484 4.828 4.340 0.007 0.000 0.300 202 R C -1.427 174.917 176.300 0.074 0.000 1.069 202 R CA -0.342 55.608 56.100 -0.251 0.000 0.984 202 R CB 0.343 30.324 30.300 -0.532 0.000 1.003 202 R HN 0.571 nan 8.270 nan 0.000 0.459 203 F N 4.491 124.474 119.950 0.055 0.000 2.562 203 F HA 0.268 4.799 4.527 0.007 0.000 0.319 203 F C -0.589 175.294 175.800 0.138 0.000 1.154 203 F CA -0.689 57.374 58.000 0.106 0.000 0.931 203 F CB 1.181 40.273 39.000 0.154 0.000 1.198 203 F HN 0.674 nan 8.300 nan 0.000 0.444 204 K N 6.120 126.180 120.400 -0.566 0.000 4.040 204 K HA -0.245 4.080 4.320 0.007 0.000 0.279 204 K C -0.432 176.100 176.600 -0.113 0.000 0.890 204 K CA 1.162 57.240 56.287 -0.349 0.000 0.782 204 K CB -0.999 31.302 32.500 -0.331 0.000 1.613 204 K HN 0.865 nan 8.250 nan 0.000 0.440 205 D N -1.778 118.544 120.400 -0.130 0.000 2.983 205 D HA -0.148 4.497 4.640 0.007 0.000 0.225 205 D C -0.457 175.822 176.300 -0.035 0.000 1.174 205 D CA 1.965 55.923 54.000 -0.069 0.000 0.831 205 D CB -1.010 39.785 40.800 -0.007 0.000 1.104 205 D HN 0.509 nan 8.370 nan 0.000 0.421 206 T N 0.164 114.668 114.554 -0.083 0.000 2.881 206 T HA 0.468 4.823 4.350 0.007 0.000 0.290 206 T C -0.476 174.074 174.700 -0.249 0.000 1.000 206 T CA -0.536 61.511 62.100 -0.088 0.000 0.978 206 T CB 1.369 70.210 68.868 -0.045 0.000 0.997 206 T HN -0.106 nan 8.240 nan 0.000 0.443 207 Y N 1.843 121.957 120.300 -0.309 0.000 2.328 207 Y HA 0.624 5.178 4.550 0.007 0.000 0.337 207 Y C -0.345 175.176 175.900 -0.632 0.000 1.008 207 Y CA -0.994 56.901 58.100 -0.341 0.000 1.129 207 Y CB 0.844 39.035 38.460 -0.448 0.000 1.185 207 Y HN 0.548 nan 8.280 nan 0.000 0.476 208 F N 1.408 121.345 119.950 -0.021 0.000 2.508 208 F HA 0.509 5.040 4.527 0.007 0.000 0.325 208 F C -0.402 175.389 175.800 -0.015 0.000 1.090 208 F CA -1.406 56.591 58.000 -0.005 0.000 0.945 208 F CB 1.316 40.391 39.000 0.125 0.000 1.156 208 F HN 0.045 nan 8.300 nan 0.000 0.463 209 V N 2.024 122.019 119.914 0.134 0.000 2.485 209 V HA 0.101 4.225 4.120 0.007 0.000 0.287 209 V C 0.611 176.841 176.094 0.227 0.000 1.022 209 V CA 0.584 62.965 62.300 0.134 0.000 1.067 209 V CB 0.364 32.257 31.823 0.116 0.000 0.967 209 V HN 1.052 nan 8.190 nan 0.000 0.479 210 T N 0.560 115.287 114.554 0.288 0.000 2.958 210 T HA 0.463 4.817 4.350 0.007 0.000 0.256 210 T C 0.630 175.548 174.700 0.364 0.000 0.983 210 T CA 0.415 62.691 62.100 0.294 0.000 0.924 210 T CB 0.829 69.890 68.868 0.321 0.000 1.136 210 T HN 0.980 nan 8.240 nan 0.000 0.506 211 G N 0.513 109.557 108.800 0.407 0.000 2.660 211 G HA2 0.669 4.633 3.960 0.007 0.000 0.290 211 G HA3 0.669 4.633 3.960 0.007 0.000 0.290 211 G C -2.056 173.048 174.900 0.340 0.000 1.432 211 G CA -0.954 44.373 45.100 0.379 0.000 0.807 211 G HN 0.293 nan 8.290 nan 0.000 0.485 212 I N 0.469 121.213 120.570 0.290 0.000 2.465 212 I HA 0.307 4.481 4.170 0.007 0.000 0.291 212 I C 0.070 176.303 176.117 0.194 0.000 1.014 212 I CA -1.106 60.332 61.300 0.229 0.000 1.093 212 I CB 2.389 40.478 38.000 0.149 0.000 1.267 212 I HN 0.185 nan 8.210 nan 0.000 0.431 213 V N 5.060 125.066 119.914 0.154 0.000 2.458 213 V HA -0.012 4.112 4.120 0.007 0.000 0.287 213 V C 0.817 176.909 176.094 -0.003 0.000 1.009 213 V CA 0.675 62.939 62.300 -0.060 0.000 1.091 213 V CB 0.670 32.496 31.823 0.005 0.000 0.960 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.217 120.857 115.700 -0.099 0.000 2.942 214 S HA 0.347 4.821 4.470 0.007 0.000 0.220 214 S C 0.029 174.825 174.600 0.327 0.000 0.945 214 S CA 0.042 58.368 58.200 0.209 0.000 0.851 214 S CB 0.502 63.836 63.200 0.222 0.000 0.820 214 S HN 0.879 nan 8.310 nan 0.000 0.624 215 W N -0.281 120.979 121.300 -0.066 0.000 2.959 215 W HA 0.629 5.294 4.660 0.008 0.000 0.358 215 W C -0.678 175.758 176.519 -0.138 0.000 1.228 215 W CA -0.594 56.682 57.345 -0.114 0.000 1.183 215 W CB 0.392 29.724 29.460 -0.213 0.000 1.467 215 W HN 0.572 nan 8.180 nan 0.000 0.578 216 G N 0.355 109.287 108.800 0.220 0.000 2.519 216 G HA2 0.386 4.350 3.960 0.007 0.000 0.292 216 G HA3 0.386 4.350 3.960 0.007 0.000 0.292 216 G C -2.104 172.928 174.900 0.219 0.000 1.507 216 G CA -0.973 44.176 45.100 0.082 0.000 0.806 216 G HN 0.418 nan 8.290 nan 0.000 0.523 217 E N 0.656 120.977 120.200 0.201 0.000 2.001 217 E HA 0.487 4.841 4.350 0.007 0.000 0.279 217 E C 0.762 177.408 176.600 0.077 0.000 1.045 217 E CA 0.506 57.017 56.400 0.184 0.000 0.833 217 E CB 1.131 30.961 29.700 0.217 0.000 1.077 217 E HN 1.497 nan 8.360 nan 0.000 0.397 221 A N 1.765 124.544 122.820 -0.069 0.000 2.826 221 A HA -0.202 4.123 4.320 0.007 0.000 0.274 221 A C 1.391 178.923 177.584 -0.087 0.000 1.443 221 A CA 1.714 53.706 52.037 -0.075 0.000 0.833 221 A CB -1.054 17.895 19.000 -0.084 0.000 1.023 221 A HN 0.847 nan 8.150 nan 0.000 0.600 222 R N -0.686 119.764 120.500 -0.085 0.000 0.604 222 R HA 0.174 4.518 4.340 0.007 0.000 0.044 222 R C 2.147 178.379 176.300 -0.113 0.000 0.427 222 R CA 0.997 57.048 56.100 -0.083 0.000 2.173 222 R CB -1.194 29.068 30.300 -0.064 0.000 0.474 222 R HN 1.521 nan 8.270 nan 0.000 0.809 223 G N 1.329 110.011 108.800 -0.198 0.000 2.340 223 G HA2 -0.303 3.661 3.960 0.007 0.000 0.302 223 G HA3 -0.303 3.661 3.960 0.007 0.000 0.302 223 G C 0.095 174.787 174.900 -0.347 0.000 1.027 223 G CA 1.469 46.433 45.100 -0.226 0.000 0.695 223 G HN 0.201 nan 8.290 nan 0.000 0.541 224 K N -1.062 119.085 120.400 -0.422 0.000 2.328 224 K HA 0.677 5.001 4.320 0.007 0.000 0.246 224 K C -0.829 175.431 176.600 -0.567 0.000 0.955 224 K CA -0.773 55.288 56.287 -0.378 0.000 0.817 224 K CB 1.687 34.095 32.500 -0.152 0.000 1.208 224 K HN 0.133 nan 8.250 nan 0.000 0.432 225 Y N -1.229 119.046 120.300 -0.043 0.000 2.659 225 Y HA 0.515 5.071 4.550 0.009 0.000 0.333 225 Y C 1.004 176.829 175.900 -0.124 0.000 1.064 225 Y CA -1.033 57.037 58.100 -0.050 0.000 1.141 225 Y CB 1.284 39.727 38.460 -0.028 0.000 1.316 225 Y HN 0.672 nan 8.280 nan 0.000 0.509 226 G N 1.336 110.185 108.800 0.081 0.000 2.395 226 G HA2 0.513 4.477 3.960 0.007 0.000 0.283 226 G HA3 0.513 4.477 3.960 0.007 0.000 0.283 226 G C -0.948 173.740 174.900 -0.353 0.000 1.178 226 G CA -0.400 44.595 45.100 -0.175 0.000 0.837 226 G HN 0.320 nan 8.290 nan 0.000 0.518 227 I N 1.557 121.684 120.570 -0.739 0.000 2.354 227 I HA 0.360 4.535 4.170 0.007 0.000 0.292 227 I C -0.895 174.682 176.117 -0.900 0.000 0.989 227 I CA -1.260 59.516 61.300 -0.874 0.000 1.188 227 I CB 0.941 37.968 38.000 -1.621 0.000 1.342 227 I HN 0.347 nan 8.210 nan 0.000 0.457 228 Y N 2.655 122.538 120.300 -0.696 0.000 2.446 228 Y HA 0.360 4.914 4.550 0.006 0.000 0.345 228 Y C 0.837 176.488 175.900 -0.416 0.000 0.984 228 Y CA -0.831 56.882 58.100 -0.646 0.000 1.058 228 Y CB 1.708 39.437 38.460 -1.219 0.000 1.220 228 Y HN 0.437 nan 8.280 nan 0.000 0.455 229 T N 3.149 117.714 114.554 0.018 0.000 2.853 229 T HA 0.035 4.389 4.350 0.007 0.000 0.298 229 T C 0.042 174.904 174.700 0.270 0.000 0.978 229 T CA -0.409 61.785 62.100 0.156 0.000 1.152 229 T CB 0.095 69.058 68.868 0.159 0.000 0.914 229 T HN 0.373 nan 8.240 nan 0.000 0.539 230 K N 3.828 124.434 120.400 0.344 0.000 2.262 230 K HA 0.182 4.506 4.320 0.007 0.000 0.288 230 K C 0.955 177.750 176.600 0.325 0.000 1.090 230 K CA -0.340 56.193 56.287 0.411 0.000 0.918 230 K CB 0.174 32.838 32.500 0.272 0.000 1.139 230 K HN 0.378 nan 8.250 nan 0.000 0.462 231 V N 3.221 123.340 119.914 0.341 0.000 2.490 231 V HA -0.254 3.870 4.120 0.007 0.000 0.250 231 V C 2.347 178.570 176.094 0.214 0.000 1.061 231 V CA 2.311 64.810 62.300 0.331 0.000 1.064 231 V CB -0.673 31.325 31.823 0.292 0.000 0.670 231 V HN 0.974 nan 8.190 nan 0.000 0.461 232 T N -0.718 113.891 114.554 0.092 0.000 2.737 232 T HA -0.230 4.124 4.350 0.007 0.000 0.269 232 T C 1.880 176.539 174.700 -0.069 0.000 1.040 232 T CA 1.554 63.660 62.100 0.010 0.000 1.142 232 T CB -0.564 68.268 68.868 -0.060 0.000 0.861 232 T HN 0.490 nan 8.240 nan 0.000 0.456 233 A N 0.421 123.105 122.820 -0.227 0.000 2.070 233 A HA 0.217 4.542 4.320 0.007 0.000 0.220 233 A C 1.536 178.764 177.584 -0.595 0.000 1.159 233 A CA 0.862 52.576 52.037 -0.539 0.000 0.656 233 A CB -0.734 17.696 19.000 -0.950 0.000 0.800 233 A HN 0.594 nan 8.150 nan 0.000 0.453 234 F N -1.542 118.480 119.950 0.120 0.000 2.688 234 F HA 0.329 4.860 4.527 0.007 0.000 0.310 234 F C 1.366 177.349 175.800 0.305 0.000 1.098 234 F CA -0.639 57.502 58.000 0.234 0.000 1.228 234 F CB -0.185 38.936 39.000 0.200 0.000 1.042 234 F HN 0.018 nan 8.300 nan 0.000 0.557 235 L N 0.227 121.637 121.223 0.311 0.000 2.042 235 L HA -0.248 4.096 4.340 0.007 0.000 0.210 235 L C 2.625 179.632 176.870 0.228 0.000 1.076 235 L CA 1.659 56.647 54.840 0.246 0.000 0.749 235 L CB -0.404 41.749 42.059 0.158 0.000 0.893 235 L HN 0.121 nan 8.230 nan 0.000 0.432 236 K N -0.640 119.896 120.400 0.226 0.000 2.057 236 K HA -0.249 4.076 4.320 0.007 0.000 0.206 236 K C 2.102 178.848 176.600 0.242 0.000 1.050 236 K CA 1.547 57.948 56.287 0.190 0.000 0.935 236 K CB -0.291 32.310 32.500 0.168 0.000 0.715 236 K HN 0.293 nan 8.250 nan 0.000 0.439 237 W N 1.307 122.719 121.300 0.187 0.000 2.388 237 W HA -0.104 4.561 4.660 0.007 0.000 0.294 237 W C 1.390 177.979 176.519 0.117 0.000 1.212 237 W CA 1.316 58.773 57.345 0.187 0.000 1.271 237 W CB -0.038 29.639 29.460 0.361 0.000 1.126 237 W HN -0.005 nan 8.180 nan 0.000 0.535 238 I N 0.590 121.348 120.570 0.313 0.000 2.179 238 I HA -0.317 3.857 4.170 0.007 0.000 0.242 238 I C 2.142 178.172 176.117 -0.145 0.000 1.088 238 I CA 1.717 63.044 61.300 0.045 0.000 1.357 238 I CB -0.700 37.436 38.000 0.227 0.000 1.051 238 I HN -0.105 nan 8.210 nan 0.000 0.409 239 D N 0.840 121.213 120.400 -0.046 0.000 2.116 239 D HA -0.182 4.462 4.640 0.007 0.000 0.193 239 D C 2.330 178.535 176.300 -0.158 0.000 0.998 239 D CA 1.296 55.246 54.000 -0.084 0.000 0.836 239 D CB -0.299 40.493 40.800 -0.013 0.000 0.951 239 D HN 0.266 nan 8.370 nan 0.000 0.449 240 R N 0.397 120.797 120.500 -0.167 0.000 2.091 240 R HA -0.051 4.294 4.340 0.007 0.000 0.238 240 R C 2.452 178.563 176.300 -0.315 0.000 1.136 240 R CA 1.195 57.171 56.100 -0.206 0.000 0.959 240 R CB -0.178 30.012 30.300 -0.184 0.000 0.856 240 R HN 0.065 nan 8.270 nan 0.000 0.437 241 S N 0.573 115.969 115.700 -0.507 0.000 2.402 241 S HA -0.066 4.408 4.470 0.007 0.000 0.229 241 S C 1.807 176.133 174.600 -0.457 0.000 1.021 241 S CA 1.122 58.997 58.200 -0.542 0.000 0.974 241 S CB 0.017 62.723 63.200 -0.824 0.000 0.800 241 S HN 0.277 nan 8.310 nan 0.000 0.484 242 M N 0.152 119.426 119.600 -0.544 0.000 2.514 242 M HA 0.113 4.597 4.480 0.007 0.000 0.258 242 M C 1.883 177.979 176.300 -0.339 0.000 1.119 242 M CA 0.644 55.474 55.300 -0.782 0.000 1.111 242 M CB 0.005 32.185 32.600 -0.700 0.000 1.390 242 M HN 0.008 nan 8.290 nan 0.000 0.475 243 K N 0.314 120.585 120.400 -0.214 0.000 2.103 243 K HA -0.032 4.292 4.320 0.007 0.000 0.204 243 K C 1.690 178.250 176.600 -0.066 0.000 1.052 243 K CA 1.401 57.623 56.287 -0.107 0.000 0.945 243 K CB -0.488 31.957 32.500 -0.093 0.000 0.722 243 K HN 0.191 nan 8.250 nan 0.000 0.443 244 T N 0.718 115.227 114.554 -0.076 0.000 2.653 244 T HA -0.257 4.097 4.350 0.007 0.000 0.267 244 T C 0.675 175.373 174.700 -0.003 0.000 1.037 244 T CA 1.649 63.728 62.100 -0.034 0.000 1.159 244 T CB -0.322 68.532 68.868 -0.022 0.000 0.859 244 T HN 0.340 nan 8.240 nan 0.000 0.449 245 R N -0.408 120.128 120.500 0.060 0.000 3.819 245 R HA -0.116 4.228 4.340 0.007 0.000 0.488 245 R C 0.805 177.066 176.300 -0.064 0.000 0.241 245 R CA 0.506 56.628 56.100 0.038 0.000 1.530 245 R CB -1.596 28.690 30.300 -0.024 0.000 1.019 245 R HN 0.560 nan 8.270 nan 0.000 0.557 246 G N -0.092 108.597 108.800 -0.185 0.000 2.683 246 G HA2 0.379 4.344 3.960 0.007 0.000 0.260 246 G HA3 0.379 4.344 3.960 0.007 0.000 0.260 246 G C -0.622 174.206 174.900 -0.120 0.000 1.238 246 G CA -0.674 44.294 45.100 -0.220 0.000 0.934 246 G HN 0.266 nan 8.290 nan 0.000 0.534 247 L N 1.733 122.891 121.223 -0.107 0.000 2.485 247 L HA 0.213 4.557 4.340 0.007 0.000 0.275 247 L C -0.688 176.148 176.870 -0.057 0.000 1.207 247 L CA -1.186 53.613 54.840 -0.067 0.000 0.855 247 L CB -0.483 41.542 42.059 -0.058 0.000 1.114 247 L HN 0.455 nan 8.230 nan 0.000 0.485 248 P HA 0.000 nan 4.420 nan 0.000 0.216 248 P CA 0.000 63.080 63.100 -0.034 0.000 0.800 248 P CB 0.000 31.684 31.700 -0.026 0.000 0.726