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 3fm3_1_B DATA FIRST_RESID 3 DATA SEQUENCE CILLNQAEEL PIEFLPKDGV YGKGKLFDSR NMEIENFTES DILQDARRAA DATA SEQUENCE EAHRRARYRV QSIVRPGITL LEIVRSIEDS TRTLLKGERN NGIGFPAGMS DATA SEQUENCE MNSCAAHYTV NPGEQDIVLK EDDVLKIDFG THSDGRIMDS AFTVAFKENL DATA SEQUENCE EPLLVAAREG TETGIKSLGV DVRVCDIGRD INEVISSYEV EIGGRMWPIR DATA SEQUENCE PISDLHGHSI SQFRIHGGIS IPAVNNRDTT RIKGDSFYAV ETFATTGKGS DATA SEQUENCE IDDRPPCSHF VLNTYKSRKL FNKDLIKVYE FVKDSLGTLP FSPRHLDYYG DATA SEQUENCE LVKGGSLKSV NLLTMMGLLT PYPPLNDIDG CKVAQFEHTV YLSEHGKEVL DATA SEQUENCE TRGDDY 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 175.018 174.990 0.047 0.000 1.270 3 C CA 0.000 59.034 59.018 0.026 0.000 1.963 3 C CB 0.000 27.764 27.740 0.040 0.000 2.134 4 I N 2.056 122.631 120.570 0.008 0.000 2.764 4 I HA 0.654 4.907 4.170 0.139 0.000 0.294 4 I C 1.208 177.355 176.117 0.050 0.000 1.045 4 I CA -0.085 61.238 61.300 0.039 0.000 1.340 4 I CB 0.695 38.716 38.000 0.035 0.000 1.436 4 I HN 0.825 nan 8.210 nan 0.000 0.567 5 L N 2.672 123.927 121.223 0.053 0.000 3.417 5 L HA -0.281 4.142 4.340 0.139 0.000 0.368 5 L C 0.073 176.983 176.870 0.067 0.000 0.810 5 L CA 1.915 56.788 54.840 0.054 0.000 3.108 5 L CB -1.159 40.937 42.059 0.062 0.000 0.687 5 L HN 0.675 nan 8.230 nan 0.000 0.756 6 L N 1.819 123.100 121.223 0.098 0.000 2.490 6 L HA 0.071 4.495 4.340 0.139 0.000 0.274 6 L C 0.775 177.683 176.870 0.064 0.000 1.201 6 L CA 0.540 55.445 54.840 0.109 0.000 0.869 6 L CB -0.086 42.036 42.059 0.105 0.000 1.123 6 L HN 0.350 nan 8.230 nan 0.000 0.484 7 N N 1.391 120.125 118.700 0.056 0.000 2.508 7 N HA 0.256 5.079 4.740 0.139 0.000 0.264 7 N C 0.107 175.606 175.510 -0.019 0.000 1.216 7 N CA -0.325 52.734 53.050 0.016 0.000 0.943 7 N CB 0.454 38.946 38.487 0.008 0.000 1.113 7 N HN 0.715 nan 8.380 nan 0.000 0.447 8 Q N 0.663 120.443 119.800 -0.033 0.000 2.300 8 Q HA 0.467 4.890 4.340 0.139 0.000 0.280 8 Q C -0.389 175.523 176.000 -0.147 0.000 1.033 8 Q CA -0.317 55.447 55.803 -0.066 0.000 0.903 8 Q CB 0.369 nan 28.738 nan 0.000 1.195 8 Q HN 0.738 nan 8.270 nan 0.000 0.386 9 A N 2.462 125.129 122.820 -0.255 0.000 2.365 9 A HA 0.660 5.063 4.320 0.139 0.000 0.318 9 A C -0.093 177.250 177.584 -0.402 0.000 1.091 9 A CA -0.520 51.215 52.037 -0.504 0.000 0.763 9 A CB 1.117 19.429 19.000 -1.147 0.000 1.248 9 A HN 0.934 nan 8.150 nan 0.000 0.442 10 E N 2.641 122.654 120.200 -0.312 0.000 2.316 10 E HA 0.102 4.535 4.350 0.139 0.000 0.275 10 E C -0.617 175.954 176.600 -0.048 0.000 1.029 10 E CA -0.053 56.269 56.400 -0.130 0.000 0.871 10 E CB 0.586 30.251 29.700 -0.057 0.000 1.022 10 E HN 0.581 nan 8.360 nan 0.000 0.418 11 E N 2.205 122.426 120.200 0.034 0.000 2.417 11 E HA 0.056 4.489 4.350 0.139 0.000 0.261 11 E C -0.465 176.217 176.600 0.138 0.000 1.000 11 E CA -0.293 56.188 56.400 0.135 0.000 0.919 11 E CB 0.560 30.316 29.700 0.093 0.000 0.955 11 E HN 0.311 nan 8.360 nan 0.000 0.455 12 L N 5.313 126.649 121.223 0.189 0.000 2.352 12 L HA 0.402 4.826 4.340 0.139 0.000 0.269 12 L C -2.115 174.805 176.870 0.083 0.000 1.034 12 L CA -2.516 52.400 54.840 0.127 0.000 0.806 12 L CB 0.381 42.523 42.059 0.138 0.000 1.244 12 L HN 0.392 nan 8.230 nan 0.000 0.447 13 P HA 0.157 nan 4.420 nan 0.000 0.271 13 P C -0.644 176.681 177.300 0.041 0.000 1.216 13 P CA -0.183 62.946 63.100 0.048 0.000 0.771 13 P CB 0.288 32.014 31.700 0.043 0.000 0.864 14 I N 4.018 124.610 120.570 0.037 0.000 2.294 14 I HA 0.203 4.456 4.170 0.139 0.000 0.295 14 I C 0.999 177.142 176.117 0.042 0.000 1.098 14 I CA -0.014 61.303 61.300 0.029 0.000 1.277 14 I CB -1.001 37.010 38.000 0.019 0.000 1.434 14 I HN 0.563 nan 8.210 nan 0.000 0.498 15 E N 5.243 125.475 120.200 0.053 0.000 2.430 15 E HA 0.342 4.776 4.350 0.139 0.000 0.279 15 E C -1.042 175.634 176.600 0.127 0.000 1.003 15 E CA -0.899 55.555 56.400 0.090 0.000 0.801 15 E CB 1.479 31.226 29.700 0.079 0.000 1.313 15 E HN 0.040 nan 8.360 nan 0.000 0.459 16 F N 1.703 121.661 119.950 0.013 0.000 2.623 16 F HA 0.134 4.744 4.527 0.138 0.000 0.383 16 F C -0.707 175.116 175.800 0.038 0.000 1.077 16 F CA -0.158 57.851 58.000 0.015 0.000 1.268 16 F CB 0.378 39.387 39.000 0.015 0.000 1.053 16 F HN 0.337 nan 8.300 nan 0.000 0.571 17 L N 9.355 130.176 121.223 -0.670 0.000 2.264 17 L HA 0.395 4.818 4.340 0.139 0.000 0.287 17 L C -2.069 174.279 176.870 -0.870 0.000 1.039 17 L CA -2.659 51.874 54.840 -0.511 0.000 0.829 17 L CB 0.362 42.234 42.059 -0.312 0.000 1.211 17 L HN 0.432 nan 8.230 nan 0.000 0.427 18 P HA 0.072 nan 4.420 nan 0.000 0.271 18 P C 0.773 178.031 177.300 -0.071 0.000 1.218 18 P CA -0.191 62.723 63.100 -0.311 0.000 0.780 18 P CB 0.837 32.536 31.700 -0.002 0.000 0.901 19 K N 1.075 121.471 120.400 -0.008 0.000 2.113 19 K HA -0.132 4.272 4.320 0.139 0.000 0.208 19 K C 1.247 177.904 176.600 0.095 0.000 1.047 19 K CA 2.183 58.496 56.287 0.044 0.000 0.928 19 K CB -1.160 31.381 32.500 0.069 0.000 0.716 19 K HN 0.722 nan 8.250 nan 0.000 0.446 20 D N -0.923 119.518 120.400 0.069 0.000 2.339 20 D HA 0.062 4.785 4.640 0.139 0.000 0.217 20 D C 0.991 177.272 176.300 -0.031 0.000 1.050 20 D CA 0.112 54.132 54.000 0.033 0.000 0.856 20 D CB -0.292 40.523 40.800 0.025 0.000 0.922 20 D HN 0.287 nan 8.370 nan 0.000 0.518 21 G N 0.561 109.323 108.800 -0.063 0.000 2.667 21 G HA2 0.293 4.336 3.960 0.139 0.000 0.250 21 G HA3 0.293 4.336 3.960 0.139 0.000 0.250 21 G C -0.207 174.290 174.900 -0.671 0.000 1.212 21 G CA -0.439 44.409 45.100 -0.420 0.000 0.874 21 G HN 0.093 nan 8.290 nan 0.000 0.561 22 V N 1.551 121.034 119.914 -0.718 0.000 2.318 22 V HA 0.290 4.493 4.120 0.139 0.000 0.271 22 V C -0.954 174.757 176.094 -0.638 0.000 1.030 22 V CA -0.360 61.644 62.300 -0.494 0.000 0.844 22 V CB -0.205 31.464 31.823 -0.257 0.000 1.015 22 V HN 0.501 nan 8.190 nan 0.000 0.460 23 Y N 2.237 122.508 120.300 -0.050 0.000 2.446 23 Y HA 0.655 5.289 4.550 0.140 0.000 0.338 23 Y C 1.029 176.902 175.900 -0.045 0.000 1.055 23 Y CA -0.830 57.239 58.100 -0.052 0.000 1.101 23 Y CB 1.345 39.767 38.460 -0.064 0.000 1.221 23 Y HN 0.657 nan 8.280 nan 0.000 0.460 24 G N 2.469 111.338 108.800 0.116 0.000 2.432 24 G HA2 0.186 4.229 3.960 0.139 0.000 0.239 24 G HA3 0.186 4.229 3.960 0.139 0.000 0.239 24 G C -0.540 174.381 174.900 0.036 0.000 1.291 24 G CA -0.683 44.446 45.100 0.048 0.000 0.863 24 G HN 0.564 nan 8.290 nan 0.000 0.560 25 K N 1.334 121.738 120.400 0.006 0.000 2.144 25 K HA 0.427 4.831 4.320 0.139 0.000 0.270 25 K C 1.006 177.596 176.600 -0.017 0.000 1.005 25 K CA -0.227 56.054 56.287 -0.010 0.000 0.932 25 K CB 1.296 33.776 32.500 -0.033 0.000 1.021 25 K HN 0.520 nan 8.250 nan 0.000 0.462 26 G N 1.619 110.410 108.800 -0.015 0.000 2.651 26 G HA2 0.068 4.111 3.960 0.139 0.000 0.260 26 G HA3 0.068 4.111 3.960 0.139 0.000 0.260 26 G C -0.506 174.372 174.900 -0.036 0.000 1.216 26 G CA -0.544 44.546 45.100 -0.016 0.000 0.913 26 G HN 0.449 nan 8.290 nan 0.000 0.535 27 K N -1.017 119.362 120.400 -0.034 0.000 2.295 27 K HA 0.324 4.728 4.320 0.139 0.000 0.270 27 K C -0.726 175.763 176.600 -0.185 0.000 1.011 27 K CA -0.347 55.850 56.287 -0.149 0.000 0.953 27 K CB 1.093 33.484 32.500 -0.181 0.000 0.956 27 K HN 0.168 nan 8.250 nan 0.000 0.477 28 L N 3.418 124.430 121.223 -0.352 0.000 2.341 28 L HA 0.481 4.905 4.340 0.139 0.000 0.278 28 L C -1.554 175.037 176.870 -0.466 0.000 1.005 28 L CA -0.143 54.549 54.840 -0.246 0.000 0.818 28 L CB 0.749 42.712 42.059 -0.160 0.000 1.259 28 L HN 0.419 nan 8.230 nan 0.000 0.418 29 F N 2.244 122.190 119.950 -0.006 0.000 2.520 29 F HA 0.430 5.041 4.527 0.139 0.000 0.322 29 F C 0.143 175.944 175.800 0.002 0.000 1.103 29 F CA -0.902 57.097 58.000 -0.002 0.000 0.926 29 F CB 1.480 40.473 39.000 -0.012 0.000 1.154 29 F HN 0.600 nan 8.300 nan 0.000 0.453 30 D N -0.353 120.152 120.400 0.176 0.000 2.447 30 D HA 0.121 4.845 4.640 0.139 0.000 0.265 30 D C 1.230 177.585 176.300 0.092 0.000 1.250 30 D CA -0.123 53.943 54.000 0.111 0.000 1.046 30 D CB 0.155 41.006 40.800 0.085 0.000 1.095 30 D HN 0.412 nan 8.370 nan 0.000 0.555 31 S N -2.079 113.650 115.700 0.049 0.000 2.419 31 S HA -0.182 4.371 4.470 0.139 0.000 0.233 31 S C 2.028 176.639 174.600 0.019 0.000 1.016 31 S CA 1.149 59.361 58.200 0.020 0.000 0.974 31 S CB -1.008 62.194 63.200 0.004 0.000 0.786 31 S HN 0.717 nan 8.310 nan 0.000 0.492 32 R N 1.440 121.961 120.500 0.035 0.000 2.319 32 R HA 0.271 4.694 4.340 0.139 0.000 0.204 32 R C 0.808 177.133 176.300 0.041 0.000 0.954 32 R CA 0.510 56.628 56.100 0.029 0.000 1.066 32 R CB -1.561 nan 30.300 nan 0.000 0.991 32 R HN 0.637 nan 8.270 nan 0.000 0.486 33 N N -0.223 118.515 118.700 0.064 0.000 2.741 33 N HA -0.122 4.702 4.740 0.139 0.000 0.250 33 N C -0.576 175.077 175.510 0.238 0.000 1.115 33 N CA 1.383 54.478 53.050 0.074 0.000 0.724 33 N CB -1.108 37.334 38.487 -0.075 0.000 1.090 33 N HN 0.474 nan 8.380 nan 0.000 0.558 34 M N 0.921 120.664 119.600 0.239 0.000 2.188 34 M HA 0.204 4.767 4.480 0.139 0.000 0.357 34 M C 0.916 177.348 176.300 0.220 0.000 1.204 34 M CA -0.073 55.359 55.300 0.220 0.000 1.095 34 M CB 1.232 33.896 32.600 0.107 0.000 1.604 34 M HN 0.019 nan 8.290 nan 0.000 0.464 35 E N 3.919 124.186 120.200 0.112 0.000 2.392 35 E HA 0.402 4.836 4.350 0.139 0.000 0.264 35 E C -0.982 175.517 176.600 -0.169 0.000 1.024 35 E CA -0.133 56.070 56.400 -0.328 0.000 0.903 35 E CB 0.843 30.284 29.700 -0.432 0.000 0.963 35 E HN 0.692 nan 8.360 nan 0.000 0.432 36 I N -1.197 119.249 120.570 -0.207 0.000 3.095 36 I HA 0.377 4.630 4.170 0.139 0.000 0.310 36 I C -0.431 175.647 176.117 -0.065 0.000 1.196 36 I CA -1.081 60.176 61.300 -0.071 0.000 0.985 36 I CB 1.833 39.842 38.000 0.015 0.000 1.250 36 I HN 0.288 nan 8.210 nan 0.000 0.446 37 E N 2.614 122.825 120.200 0.018 0.000 2.415 37 E HA -0.009 4.424 4.350 0.139 0.000 0.263 37 E C -0.469 176.187 176.600 0.092 0.000 0.995 37 E CA -0.077 56.351 56.400 0.048 0.000 0.915 37 E CB 0.517 30.267 29.700 0.083 0.000 0.951 37 E HN 0.635 nan 8.360 nan 0.000 0.449 38 N N 4.011 122.707 118.700 -0.006 0.000 2.719 38 N HA 0.108 4.932 4.740 0.139 0.000 0.243 38 N C 0.286 175.743 175.510 -0.087 0.000 1.104 38 N CA -0.751 52.233 53.050 -0.110 0.000 0.981 38 N CB -0.439 37.971 38.487 -0.129 0.000 1.290 38 N HN 0.633 nan 8.380 nan 0.000 0.513 39 F N 0.382 120.294 119.950 -0.062 0.000 2.780 39 F HA 0.208 4.819 4.527 0.140 0.000 0.299 39 F C 1.144 176.892 175.800 -0.086 0.000 1.146 39 F CA -0.683 57.274 58.000 -0.071 0.000 1.428 39 F CB -1.299 37.654 39.000 -0.079 0.000 1.115 39 F HN 0.087 nan 8.300 nan 0.000 0.583 40 T N 0.712 114.896 114.554 -0.618 0.000 2.902 40 T HA 0.300 4.733 4.350 0.139 0.000 0.301 40 T C -0.317 174.273 174.700 -0.183 0.000 1.012 40 T CA -0.416 61.410 62.100 -0.456 0.000 1.151 40 T CB 0.833 69.434 68.868 -0.445 0.000 0.946 40 T HN 0.357 nan 8.240 nan 0.000 0.542 41 E N 2.011 122.143 120.200 -0.113 0.000 2.308 41 E HA 0.563 4.996 4.350 0.139 0.000 0.275 41 E C -0.836 175.737 176.600 -0.045 0.000 0.890 41 E CA -0.750 55.614 56.400 -0.059 0.000 0.754 41 E CB 2.410 32.097 29.700 -0.022 0.000 1.207 41 E HN 0.929 nan 8.360 nan 0.000 0.426 42 S N 0.679 116.353 115.700 -0.044 0.000 2.636 42 S HA 0.314 4.868 4.470 0.139 0.000 0.268 42 S C -0.194 174.393 174.600 -0.022 0.000 1.159 42 S CA -0.643 57.541 58.200 -0.026 0.000 0.815 42 S CB 1.198 64.378 63.200 -0.033 0.000 1.130 42 S HN 0.190 nan 8.310 nan 0.000 0.471 43 D N 0.657 121.053 120.400 -0.008 0.000 2.183 43 D HA 0.158 4.881 4.640 0.139 0.000 0.203 43 D C 1.612 177.903 176.300 -0.015 0.000 0.969 43 D CA 1.139 55.137 54.000 -0.003 0.000 0.842 43 D CB -0.254 40.551 40.800 0.009 0.000 0.957 43 D HN 0.536 nan 8.370 nan 0.000 0.484 44 I N 0.104 120.664 120.570 -0.017 0.000 2.252 44 I HA -0.199 4.054 4.170 0.139 0.000 0.245 44 I C 2.063 178.165 176.117 -0.026 0.000 1.102 44 I CA 0.726 62.019 61.300 -0.012 0.000 1.385 44 I CB -0.046 37.972 38.000 0.030 0.000 1.064 44 I HN 0.026 nan 8.210 nan 0.000 0.414 45 L N 0.128 121.307 121.223 -0.074 0.000 2.156 45 L HA -0.206 4.218 4.340 0.139 0.000 0.208 45 L C 2.590 179.431 176.870 -0.048 0.000 1.095 45 L CA 0.965 55.749 54.840 -0.093 0.000 0.770 45 L CB -0.363 41.602 42.059 -0.158 0.000 0.914 45 L HN 0.289 nan 8.230 nan 0.000 0.439 46 Q N 0.117 119.899 119.800 -0.030 0.000 2.123 46 Q HA -0.196 4.227 4.340 0.139 0.000 0.199 46 Q C 1.711 177.688 176.000 -0.038 0.000 0.966 46 Q CA 1.634 57.441 55.803 0.007 0.000 0.845 46 Q CB -0.055 28.700 28.738 0.029 0.000 0.907 46 Q HN 0.342 nan 8.270 nan 0.000 0.439 47 D N 0.040 120.397 120.400 -0.073 0.000 2.097 47 D HA -0.138 4.585 4.640 0.139 0.000 0.195 47 D C 1.696 177.884 176.300 -0.187 0.000 0.989 47 D CA 1.598 55.519 54.000 -0.133 0.000 0.827 47 D CB -0.287 40.438 40.800 -0.125 0.000 0.966 47 D HN 0.425 nan 8.370 nan 0.000 0.456 48 A N 1.197 123.916 122.820 -0.168 0.000 1.883 48 A HA -0.213 4.190 4.320 0.139 0.000 0.217 48 A C 2.210 179.710 177.584 -0.140 0.000 1.186 48 A CA 1.485 53.413 52.037 -0.181 0.000 0.624 48 A CB -0.514 18.437 19.000 -0.081 0.000 0.822 48 A HN 0.143 nan 8.150 nan 0.000 0.444 49 R N -1.098 119.338 120.500 -0.106 0.000 2.115 49 R HA -0.086 4.337 4.340 0.139 0.000 0.230 49 R C 2.514 178.657 176.300 -0.262 0.000 1.111 49 R CA 1.430 57.473 56.100 -0.095 0.000 0.976 49 R CB -0.274 30.032 30.300 0.009 0.000 0.870 49 R HN 0.642 nan 8.270 nan 0.000 0.445 50 R N 0.733 120.945 120.500 -0.479 0.000 2.062 50 R HA -0.062 4.361 4.340 0.139 0.000 0.231 50 R C 2.120 178.099 176.300 -0.536 0.000 1.136 50 R CA 1.513 57.033 56.100 -0.967 0.000 0.948 50 R CB -0.276 29.476 30.300 -0.915 0.000 0.845 50 R HN 0.200 nan 8.270 nan 0.000 0.430 51 A N 0.775 123.389 122.820 -0.344 0.000 1.972 51 A HA -0.084 4.319 4.320 0.139 0.000 0.219 51 A C 2.307 179.802 177.584 -0.147 0.000 1.169 51 A CA 1.657 53.559 52.037 -0.225 0.000 0.635 51 A CB -0.631 18.257 19.000 -0.187 0.000 0.810 51 A HN 0.579 nan 8.150 nan 0.000 0.446 52 A N -0.424 122.303 122.820 -0.155 0.000 1.968 52 A HA -0.035 4.368 4.320 0.139 0.000 0.217 52 A C 1.934 179.467 177.584 -0.084 0.000 1.169 52 A CA 1.873 53.850 52.037 -0.099 0.000 0.638 52 A CB -0.326 18.617 19.000 -0.094 0.000 0.812 52 A HN 0.541 nan 8.150 nan 0.000 0.446 53 E N 0.487 120.603 120.200 -0.140 0.000 2.107 53 E HA 0.005 4.438 4.350 0.139 0.000 0.191 53 E C 1.948 178.479 176.600 -0.116 0.000 0.982 53 E CA 1.435 57.766 56.400 -0.115 0.000 0.809 53 E CB -0.444 29.195 29.700 -0.103 0.000 0.756 53 E HN 0.423 nan 8.360 nan 0.000 0.459 54 A N 0.647 123.388 122.820 -0.132 0.000 1.902 54 A HA -0.239 4.164 4.320 0.139 0.000 0.217 54 A C 2.306 179.886 177.584 -0.006 0.000 1.181 54 A CA 1.779 53.765 52.037 -0.085 0.000 0.623 54 A CB -1.025 17.913 19.000 -0.104 0.000 0.818 54 A HN 0.512 nan 8.150 nan 0.000 0.443 55 H N -0.114 118.919 119.070 -0.061 0.000 2.293 55 H HA -0.074 4.564 4.556 0.137 0.000 0.300 55 H C 2.363 177.671 175.328 -0.032 0.000 1.082 55 H CA 1.962 58.008 56.048 -0.003 0.000 1.308 55 H CB -0.110 29.566 29.762 -0.143 0.000 1.375 55 H HN 0.454 nan 8.280 nan 0.000 0.495 56 R N 0.119 120.591 120.500 -0.047 0.000 2.094 56 R HA -0.138 4.285 4.340 0.139 0.000 0.239 56 R C 2.762 178.646 176.300 -0.694 0.000 1.137 56 R CA 1.666 57.505 56.100 -0.435 0.000 0.943 56 R CB -0.099 29.911 30.300 -0.483 0.000 0.850 56 R HN 0.374 nan 8.270 nan 0.000 0.433 57 R N -0.119 120.155 120.500 -0.377 0.000 2.075 57 R HA -0.061 4.363 4.340 0.139 0.000 0.232 57 R C 2.362 178.601 176.300 -0.101 0.000 1.126 57 R CA 1.251 57.213 56.100 -0.231 0.000 0.963 57 R CB -0.389 29.853 30.300 -0.097 0.000 0.858 57 R HN 0.221 nan 8.270 nan 0.000 0.435 58 A N 2.329 125.109 122.820 -0.067 0.000 1.883 58 A HA -0.227 4.177 4.320 0.139 0.000 0.217 58 A C 2.204 179.788 177.584 -0.000 0.000 1.186 58 A CA 1.765 53.766 52.037 -0.060 0.000 0.624 58 A CB -0.534 18.395 19.000 -0.118 0.000 0.822 58 A HN 0.394 nan 8.150 nan 0.000 0.444 59 R N -2.204 118.358 120.500 0.103 0.000 2.090 59 R HA -0.128 4.296 4.340 0.139 0.000 0.228 59 R C 1.799 178.240 176.300 0.236 0.000 1.110 59 R CA 1.571 57.815 56.100 0.241 0.000 0.973 59 R CB -0.764 29.773 30.300 0.395 0.000 0.869 59 R HN 0.421 nan 8.270 nan 0.000 0.440 60 Y N 1.957 122.295 120.300 0.064 0.000 2.114 60 Y HA -0.208 4.425 4.550 0.139 0.000 0.282 60 Y C 2.759 178.683 175.900 0.040 0.000 1.165 60 Y CA 1.500 59.621 58.100 0.034 0.000 1.148 60 Y CB -1.040 37.437 38.460 0.029 0.000 0.972 60 Y HN 0.173 nan 8.280 nan 0.000 0.504 61 R N 0.188 120.812 120.500 0.206 0.000 2.091 61 R HA -0.131 4.293 4.340 0.139 0.000 0.238 61 R C 2.157 178.519 176.300 0.104 0.000 1.136 61 R CA 1.750 57.921 56.100 0.119 0.000 0.959 61 R CB -0.843 29.496 30.300 0.065 0.000 0.856 61 R HN 0.138 nan 8.270 nan 0.000 0.437 62 V N 1.104 121.084 119.914 0.110 0.000 2.407 62 V HA -0.259 3.944 4.120 0.139 0.000 0.248 62 V C 2.266 178.460 176.094 0.167 0.000 1.055 62 V CA 2.127 64.501 62.300 0.123 0.000 1.049 62 V CB -0.427 31.488 31.823 0.153 0.000 0.662 62 V HN 0.498 nan 8.190 nan 0.000 0.455 63 Q N -0.137 119.772 119.800 0.183 0.000 2.224 63 Q HA -0.139 4.284 4.340 0.139 0.000 0.203 63 Q C 2.232 178.309 176.000 0.129 0.000 0.970 63 Q CA 1.706 57.607 55.803 0.163 0.000 0.865 63 Q CB -0.174 28.630 28.738 0.109 0.000 0.922 63 Q HN 0.792 nan 8.270 nan 0.000 0.445 64 S N -0.262 115.503 115.700 0.107 0.000 2.603 64 S HA 0.008 4.562 4.470 0.139 0.000 0.220 64 S C 1.639 176.287 174.600 0.079 0.000 0.967 64 S CA 0.243 58.492 58.200 0.083 0.000 0.920 64 S CB -0.239 63.000 63.200 0.064 0.000 0.773 64 S HN 0.539 nan 8.310 nan 0.000 0.529 65 I N -2.142 118.482 120.570 0.090 0.000 4.139 65 I HA 0.483 4.736 4.170 0.139 0.000 0.320 65 I C 0.585 176.760 176.117 0.096 0.000 1.290 65 I CA -0.467 60.879 61.300 0.076 0.000 1.253 65 I CB 0.313 38.349 38.000 0.061 0.000 1.122 65 I HN 0.099 nan 8.210 nan 0.000 0.421 66 V N 4.091 124.090 119.914 0.141 0.000 2.637 66 V HA 0.429 4.632 4.120 0.139 0.000 0.296 66 V C -0.082 176.153 176.094 0.235 0.000 1.046 66 V CA 0.272 62.688 62.300 0.193 0.000 1.066 66 V CB 0.352 32.316 31.823 0.235 0.000 0.968 66 V HN 0.812 nan 8.190 nan 0.000 0.483 67 R N 4.148 124.758 120.500 0.183 0.000 2.828 67 R HA 0.486 4.910 4.340 0.139 0.000 0.280 67 R C -3.260 172.905 176.300 -0.224 0.000 1.020 67 R CA -1.524 54.539 56.100 -0.062 0.000 0.855 67 R CB 0.612 30.867 30.300 -0.074 0.000 1.278 67 R HN 0.342 nan 8.270 nan 0.000 0.495 68 P HA 0.079 nan 4.420 nan 0.000 0.264 68 P C 0.572 177.782 177.300 -0.151 0.000 1.183 68 P CA 1.890 64.779 63.100 -0.351 0.000 0.763 68 P CB 0.731 32.181 31.700 -0.417 0.000 0.807 69 G N 2.650 111.407 108.800 -0.071 0.000 2.232 69 G HA2 -0.238 3.805 3.960 0.139 0.000 0.226 69 G HA3 -0.238 3.805 3.960 0.139 0.000 0.226 69 G C 0.219 175.114 174.900 -0.008 0.000 0.996 69 G CA -0.308 44.770 45.100 -0.036 0.000 0.626 69 G HN 0.589 nan 8.290 nan 0.000 0.509 70 I N 2.874 123.447 120.570 0.005 0.000 2.638 70 I HA 0.482 4.735 4.170 0.139 0.000 0.286 70 I C 1.360 177.500 176.117 0.037 0.000 1.088 70 I CA 0.345 61.661 61.300 0.027 0.000 1.397 70 I CB 1.105 39.133 38.000 0.047 0.000 1.414 70 I HN 0.368 nan 8.210 nan 0.000 0.566 71 T N 4.499 119.074 114.554 0.035 0.000 2.899 71 T HA 0.303 4.736 4.350 0.139 0.000 0.284 71 T C 1.254 175.983 174.700 0.049 0.000 1.004 71 T CA -0.786 61.338 62.100 0.040 0.000 1.043 71 T CB 1.368 70.256 68.868 0.033 0.000 1.013 71 T HN 0.574 nan 8.240 nan 0.000 0.518 72 L N 0.970 122.229 121.223 0.061 0.000 2.083 72 L HA -0.020 4.403 4.340 0.139 0.000 0.209 72 L C 2.510 179.411 176.870 0.050 0.000 1.083 72 L CA 0.721 55.603 54.840 0.071 0.000 0.752 72 L CB -0.734 41.397 42.059 0.119 0.000 0.899 72 L HN 0.589 nan 8.230 nan 0.000 0.433 73 L N 0.386 121.634 121.223 0.042 0.000 2.012 73 L HA -0.239 4.184 4.340 0.139 0.000 0.210 73 L C 2.446 179.324 176.870 0.013 0.000 1.073 73 L CA 1.844 56.698 54.840 0.023 0.000 0.748 73 L CB -0.532 41.540 42.059 0.022 0.000 0.891 73 L HN 0.240 nan 8.230 nan 0.000 0.431 74 E N -0.508 119.702 120.200 0.017 0.000 2.085 74 E HA -0.257 4.177 4.350 0.139 0.000 0.194 74 E C 2.223 178.826 176.600 0.005 0.000 0.994 74 E CA 1.807 58.215 56.400 0.012 0.000 0.801 74 E CB -0.306 29.405 29.700 0.019 0.000 0.743 74 E HN 0.582 nan 8.360 nan 0.000 0.453 75 I N 0.671 121.247 120.570 0.011 0.000 2.163 75 I HA -0.239 4.014 4.170 0.139 0.000 0.240 75 I C 2.414 178.505 176.117 -0.043 0.000 1.081 75 I CA 0.741 62.040 61.300 -0.001 0.000 1.353 75 I CB -0.345 37.667 38.000 0.021 0.000 1.054 75 I HN -0.034 nan 8.210 nan 0.000 0.407 76 V N 0.931 120.826 119.914 -0.033 0.000 2.324 76 V HA -0.325 3.878 4.120 0.139 0.000 0.250 76 V C 2.607 178.658 176.094 -0.072 0.000 1.060 76 V CA 1.978 64.243 62.300 -0.057 0.000 1.042 76 V CB -0.842 30.965 31.823 -0.027 0.000 0.650 76 V HN 0.369 nan 8.190 nan 0.000 0.450 77 R N -0.268 120.205 120.500 -0.045 0.000 2.081 77 R HA -0.151 4.272 4.340 0.139 0.000 0.235 77 R C 2.716 178.976 176.300 -0.066 0.000 1.131 77 R CA 1.588 57.662 56.100 -0.043 0.000 0.960 77 R CB -0.531 29.758 30.300 -0.019 0.000 0.856 77 R HN 0.539 nan 8.270 nan 0.000 0.436 78 S N 0.788 116.449 115.700 -0.066 0.000 2.353 78 S HA -0.150 4.403 4.470 0.139 0.000 0.222 78 S C 1.945 176.465 174.600 -0.134 0.000 1.035 78 S CA 1.277 59.433 58.200 -0.073 0.000 1.025 78 S CB -0.174 62.996 63.200 -0.049 0.000 0.902 78 S HN 0.229 nan 8.310 nan 0.000 0.440 79 I N 1.286 121.727 120.570 -0.215 0.000 2.163 79 I HA -0.183 4.070 4.170 0.139 0.000 0.243 79 I C 2.696 178.625 176.117 -0.314 0.000 1.085 79 I CA 1.748 62.813 61.300 -0.391 0.000 1.347 79 I CB -0.437 37.172 38.000 -0.652 0.000 1.044 79 I HN 0.427 nan 8.210 nan 0.000 0.408 80 E N 0.679 120.746 120.200 -0.222 0.000 2.051 80 E HA -0.226 4.207 4.350 0.139 0.000 0.192 80 E C 1.788 178.286 176.600 -0.169 0.000 0.991 80 E CA 1.466 57.757 56.400 -0.181 0.000 0.799 80 E CB -0.106 29.515 29.700 -0.131 0.000 0.748 80 E HN 0.466 nan 8.360 nan 0.000 0.449 81 D N 0.333 120.657 120.400 -0.126 0.000 2.104 81 D HA -0.120 4.603 4.640 0.139 0.000 0.194 81 D C 2.114 178.366 176.300 -0.079 0.000 0.994 81 D CA 1.049 54.995 54.000 -0.088 0.000 0.830 81 D CB -0.443 40.327 40.800 -0.050 0.000 0.959 81 D HN -0.038 nan 8.370 nan 0.000 0.452 82 S N 0.064 115.710 115.700 -0.090 0.000 2.359 82 S HA -0.144 4.409 4.470 0.139 0.000 0.224 82 S C 2.145 176.699 174.600 -0.076 0.000 1.035 82 S CA 1.637 59.792 58.200 -0.075 0.000 1.018 82 S CB -0.525 62.619 63.200 -0.094 0.000 0.876 82 S HN 0.318 nan 8.310 nan 0.000 0.448 83 T N 2.128 116.613 114.554 -0.114 0.000 2.746 83 T HA -0.061 4.372 4.350 0.139 0.000 0.267 83 T C 1.852 176.506 174.700 -0.077 0.000 1.039 83 T CA 1.029 63.073 62.100 -0.093 0.000 1.142 83 T CB -0.198 68.605 68.868 -0.108 0.000 0.866 83 T HN 0.347 nan 8.240 nan 0.000 0.444 84 R N 0.499 120.937 120.500 -0.103 0.000 2.148 84 R HA -0.032 4.391 4.340 0.139 0.000 0.227 84 R C 2.537 178.836 176.300 -0.002 0.000 1.103 84 R CA 1.341 57.389 56.100 -0.086 0.000 0.983 84 R CB -0.454 29.745 30.300 -0.168 0.000 0.874 84 R HN 0.341 nan 8.270 nan 0.000 0.451 85 T N 1.241 115.801 114.554 0.010 0.000 2.851 85 T HA 0.024 4.457 4.350 0.139 0.000 0.262 85 T C 1.875 176.660 174.700 0.142 0.000 1.043 85 T CA 0.711 62.852 62.100 0.068 0.000 1.140 85 T CB 0.002 68.897 68.868 0.045 0.000 0.872 85 T HN 0.092 nan 8.240 nan 0.000 0.446 86 L N 0.129 121.390 121.223 0.063 0.000 2.141 86 L HA 0.122 4.545 4.340 0.139 0.000 0.209 86 L C 1.258 178.126 176.870 -0.004 0.000 1.094 86 L CA 1.151 56.001 54.840 0.016 0.000 0.763 86 L CB -0.172 41.858 42.059 -0.048 0.000 0.908 86 L HN 0.195 nan 8.230 nan 0.000 0.437 87 L N -0.766 120.488 121.223 0.050 0.000 3.347 87 L HA 0.211 4.634 4.340 0.139 0.000 0.306 87 L C 0.260 177.226 176.870 0.160 0.000 1.301 87 L CA -0.319 54.544 54.840 0.038 0.000 0.985 87 L CB 0.405 42.397 42.059 -0.111 0.000 1.400 87 L HN -0.022 nan 8.230 nan 0.000 0.601 88 K N 0.915 121.483 120.400 0.279 0.000 2.550 88 K HA 0.136 4.540 4.320 0.139 0.000 0.280 88 K C 1.356 178.040 176.600 0.141 0.000 0.987 88 K CA 1.498 57.873 56.287 0.146 0.000 1.048 88 K CB 0.335 32.852 32.500 0.029 0.000 0.879 88 K HN 0.348 nan 8.250 nan 0.000 0.491 89 G N 2.328 111.180 108.800 0.087 0.000 2.268 89 G HA2 -0.218 3.826 3.960 0.139 0.000 0.240 89 G HA3 -0.218 3.826 3.960 0.139 0.000 0.240 89 G C -0.174 174.781 174.900 0.092 0.000 1.010 89 G CA 0.083 45.232 45.100 0.082 0.000 0.618 89 G HN 0.641 nan 8.290 nan 0.000 0.516 90 E N 0.837 121.080 120.200 0.072 0.000 2.422 90 E HA 0.237 4.670 4.350 0.139 0.000 0.260 90 E C 0.980 177.667 176.600 0.145 0.000 1.108 90 E CA -0.530 55.898 56.400 0.046 0.000 0.943 90 E CB 0.331 29.905 29.700 -0.210 0.000 0.961 90 E HN 0.518 nan 8.360 nan 0.000 0.443 91 R N 2.110 122.792 120.500 0.303 0.000 2.504 91 R HA -0.154 4.269 4.340 0.139 0.000 0.291 91 R C 0.195 176.696 176.300 0.335 0.000 0.974 91 R CA 0.353 56.628 56.100 0.291 0.000 1.077 91 R CB -0.126 30.348 30.300 0.289 0.000 0.926 91 R HN 0.422 nan 8.270 nan 0.000 0.407 92 N N 3.394 122.225 118.700 0.218 0.000 2.725 92 N HA -0.267 4.557 4.740 0.139 0.000 0.249 92 N C -1.034 174.534 175.510 0.097 0.000 1.103 92 N CA 1.345 54.515 53.050 0.200 0.000 0.707 92 N CB -1.152 37.414 38.487 0.130 0.000 1.043 92 N HN 0.881 nan 8.380 nan 0.000 0.553 93 N N -1.264 117.501 118.700 0.108 0.000 2.710 93 N HA -0.220 4.604 4.740 0.139 0.000 0.249 93 N C 1.007 176.492 175.510 -0.041 0.000 1.059 93 N CA 1.925 54.990 53.050 0.024 0.000 0.720 93 N CB -1.468 37.002 38.487 -0.027 0.000 0.983 93 N HN 1.027 nan 8.380 nan 0.000 0.544 94 G N -0.871 107.885 108.800 -0.074 0.000 2.176 94 G HA2 -0.319 3.724 3.960 0.139 0.000 0.253 94 G HA3 -0.319 3.724 3.960 0.139 0.000 0.253 94 G C 0.176 175.083 174.900 0.010 0.000 0.979 94 G CA 0.242 45.195 45.100 -0.246 0.000 0.641 94 G HN 0.484 nan 8.290 nan 0.000 0.530 95 I N 2.215 122.828 120.570 0.071 0.000 2.347 95 I HA 0.371 4.624 4.170 0.139 0.000 0.294 95 I C 1.835 178.055 176.117 0.172 0.000 1.090 95 I CA 0.624 61.943 61.300 0.030 0.000 1.314 95 I CB 1.007 38.895 38.000 -0.188 0.000 1.423 95 I HN 0.106 nan 8.210 nan 0.000 0.503 96 G N 7.115 116.011 108.800 0.160 0.000 2.408 96 G HA2 0.031 4.074 3.960 0.139 0.000 0.215 96 G HA3 0.031 4.074 3.960 0.139 0.000 0.215 96 G C 0.255 175.315 174.900 0.267 0.000 1.156 96 G CA 0.471 45.682 45.100 0.184 0.000 0.793 96 G HN 0.614 nan 8.290 nan 0.000 0.535 97 F N -3.002 117.045 119.950 0.162 0.000 2.770 97 F HA 0.632 5.256 4.527 0.161 0.000 0.313 97 F C -3.188 172.731 175.800 0.199 0.000 1.154 97 F CA -2.948 55.142 58.000 0.150 0.000 0.923 97 F CB 0.444 39.492 39.000 0.079 0.000 1.301 97 F HN -0.274 nan 8.300 nan 0.000 0.449 98 P HA 0.217 nan 4.420 nan 0.000 0.265 98 P C -0.671 176.729 177.300 0.166 0.000 1.187 98 P CA 0.205 63.347 63.100 0.070 0.000 0.766 98 P CB 0.574 31.949 31.700 -0.542 0.000 0.820 99 A N 3.612 126.495 122.820 0.105 0.000 2.457 99 A HA 0.473 4.876 4.320 0.139 0.000 0.298 99 A C 0.966 178.671 177.584 0.201 0.000 1.288 99 A CA 0.042 52.167 52.037 0.147 0.000 0.956 99 A CB -0.771 18.224 19.000 -0.008 0.000 1.135 99 A HN 0.602 nan 8.150 nan 0.000 0.535 100 G N 2.391 111.393 108.800 0.337 0.000 2.403 100 G HA2 0.493 4.536 3.960 0.139 0.000 0.259 100 G HA3 0.493 4.536 3.960 0.139 0.000 0.259 100 G C -0.018 175.002 174.900 0.201 0.000 1.244 100 G CA -0.388 44.911 45.100 0.332 0.000 0.849 100 G HN 0.542 nan 8.290 nan 0.000 0.532 101 M N 2.400 122.131 119.600 0.218 0.000 2.182 101 M HA 0.244 4.807 4.480 0.139 0.000 0.285 101 M C -0.205 176.208 176.300 0.188 0.000 0.956 101 M CA -0.629 54.768 55.300 0.162 0.000 0.878 101 M CB 0.659 33.370 32.600 0.186 0.000 1.373 101 M HN 0.261 nan 8.290 nan 0.000 0.393 102 S N 2.727 118.477 115.700 0.083 0.000 2.423 102 S HA 0.562 5.115 4.470 0.139 0.000 0.317 102 S C -0.156 174.408 174.600 -0.060 0.000 1.065 102 S CA -0.436 57.780 58.200 0.026 0.000 1.111 102 S CB 1.017 64.243 63.200 0.044 0.000 0.968 102 S HN 0.634 nan 8.310 nan 0.000 0.474 103 M N 4.562 124.088 119.600 -0.122 0.000 2.238 103 M HA 0.328 4.891 4.480 0.139 0.000 0.350 103 M C 0.400 176.628 176.300 -0.121 0.000 1.138 103 M CA 0.165 55.395 55.300 -0.118 0.000 1.040 103 M CB 0.384 32.905 32.600 -0.131 0.000 1.639 103 M HN 0.712 nan 8.290 nan 0.000 0.451 104 N N 0.390 119.032 118.700 -0.097 0.000 1.504 104 N HA -0.275 4.548 4.740 0.139 0.000 0.155 104 N C 0.815 176.266 175.510 -0.098 0.000 0.736 104 N CA 2.056 55.049 53.050 -0.095 0.000 1.095 104 N CB -1.435 36.995 38.487 -0.096 0.000 1.315 104 N HN 0.830 nan 8.380 nan 0.000 0.467 105 S N -0.315 115.319 115.700 -0.110 0.000 2.515 105 S HA 0.051 4.605 4.470 0.139 0.000 0.231 105 S C 1.219 175.753 174.600 -0.111 0.000 0.987 105 S CA 0.716 58.851 58.200 -0.110 0.000 0.936 105 S CB -0.452 62.680 63.200 -0.113 0.000 0.766 105 S HN 0.701 nan 8.310 nan 0.000 0.528 106 C N 2.643 121.870 119.300 -0.121 0.000 2.624 106 C HA 0.704 5.247 4.460 0.139 0.000 0.397 106 C C 1.799 176.731 174.990 -0.096 0.000 1.331 106 C CA -0.135 58.812 59.018 -0.119 0.000 1.716 106 C CB -0.807 26.839 27.740 -0.156 0.000 2.452 106 C HN 0.619 nan 8.230 nan 0.000 0.586 107 A N 4.820 127.561 122.820 -0.131 0.000 1.903 107 A HA 0.575 4.978 4.320 0.139 0.000 0.213 107 A C 1.064 178.580 177.584 -0.113 0.000 1.185 107 A CA 1.195 53.136 52.037 -0.159 0.000 0.628 107 A CB -0.192 18.586 19.000 -0.371 0.000 0.830 107 A HN 1.684 nan 8.150 nan 0.000 0.446 108 A N -3.739 118.965 122.820 -0.192 0.000 2.601 108 A HA 0.585 4.989 4.320 0.139 0.000 0.291 108 A C 0.038 177.516 177.584 -0.176 0.000 1.075 108 A CA 0.150 52.059 52.037 -0.213 0.000 0.671 108 A CB -0.137 18.566 19.000 -0.495 0.000 1.277 108 A HN 0.787 nan 8.150 nan 0.000 0.417 109 H N -2.393 116.596 119.070 -0.135 0.000 3.022 109 H HA -0.208 4.383 4.556 0.059 0.000 0.258 109 H C -0.711 174.423 175.328 -0.324 0.000 1.212 109 H CA 1.208 56.968 56.048 -0.480 0.000 1.126 109 H CB -1.503 27.986 29.762 -0.456 0.000 1.267 109 H HN 0.708 nan 8.280 nan 0.000 0.345 110 Y N 0.899 121.185 120.300 -0.023 0.000 2.342 110 Y HA 0.540 5.168 4.550 0.130 0.000 0.334 110 Y C 0.267 176.272 175.900 0.176 0.000 1.067 110 Y CA 0.346 58.480 58.100 0.057 0.000 1.128 110 Y CB 1.906 40.379 38.460 0.021 0.000 1.200 110 Y HN 0.186 nan 8.280 nan 0.000 0.464 111 T N 3.715 118.050 114.554 -0.364 0.000 2.731 111 T HA 0.457 4.890 4.350 0.139 0.000 0.300 111 T C -1.692 172.735 174.700 -0.454 0.000 1.283 111 T CA -0.601 61.364 62.100 -0.225 0.000 1.005 111 T CB 0.696 69.562 68.868 -0.004 0.000 1.420 111 T HN 0.383 nan 8.240 nan 0.000 0.503 112 V N 3.801 123.599 119.914 -0.194 0.000 2.555 112 V HA 0.413 4.616 4.120 0.139 0.000 0.286 112 V C 0.350 176.375 176.094 -0.114 0.000 1.044 112 V CA -0.468 61.754 62.300 -0.130 0.000 1.026 112 V CB 0.934 32.739 31.823 -0.030 0.000 0.981 112 V HN 0.690 nan 8.190 nan 0.000 0.480 113 N N 4.440 123.089 118.700 -0.085 0.000 2.443 113 N HA 0.519 5.343 4.740 0.139 0.000 0.293 113 N C -2.743 172.760 175.510 -0.012 0.000 1.159 113 N CA -1.901 51.125 53.050 -0.041 0.000 0.904 113 N CB 1.849 40.325 38.487 -0.019 0.000 1.214 113 N HN 0.315 nan 8.380 nan 0.000 0.513 114 P HA 0.142 nan 4.420 nan 0.000 0.266 114 P C 0.645 177.951 177.300 0.010 0.000 1.195 114 P CA 0.571 63.675 63.100 0.006 0.000 0.768 114 P CB 0.463 32.168 31.700 0.009 0.000 0.838 115 G N 1.318 110.125 108.800 0.011 0.000 2.241 115 G HA2 -0.228 3.815 3.960 0.139 0.000 0.244 115 G HA3 -0.228 3.815 3.960 0.139 0.000 0.244 115 G C 0.092 175.004 174.900 0.019 0.000 0.998 115 G CA -0.255 44.854 45.100 0.014 0.000 0.621 115 G HN 0.558 nan 8.290 nan 0.000 0.519 116 E N 0.853 121.066 120.200 0.022 0.000 2.390 116 E HA 0.483 4.916 4.350 0.139 0.000 0.261 116 E C 0.566 177.185 176.600 0.032 0.000 1.076 116 E CA -0.046 56.373 56.400 0.032 0.000 0.905 116 E CB 0.504 30.228 29.700 0.040 0.000 0.984 116 E HN 0.571 nan 8.360 nan 0.000 0.427 117 Q N 0.885 120.707 119.800 0.037 0.000 2.169 117 Q HA 0.178 4.601 4.340 0.139 0.000 0.234 117 Q C -0.731 175.293 176.000 0.040 0.000 0.980 117 Q CA -0.900 54.923 55.803 0.032 0.000 0.941 117 Q CB 0.845 29.598 28.738 0.026 0.000 1.199 117 Q HN 0.405 nan 8.270 nan 0.000 0.496 118 D N 0.912 121.332 120.400 0.033 0.000 2.443 118 D HA 0.094 4.818 4.640 0.139 0.000 0.239 118 D C -0.486 175.839 176.300 0.043 0.000 1.136 118 D CA 0.493 54.515 54.000 0.037 0.000 0.879 118 D CB 0.625 41.441 40.800 0.027 0.000 1.195 118 D HN 0.234 nan 8.370 nan 0.000 0.443 119 I N 2.832 123.435 120.570 0.054 0.000 2.354 119 I HA 0.132 4.385 4.170 0.139 0.000 0.286 119 I C 0.046 176.188 176.117 0.042 0.000 1.007 119 I CA -0.668 60.663 61.300 0.051 0.000 1.167 119 I CB 1.217 39.262 38.000 0.075 0.000 1.320 119 I HN -0.048 nan 8.210 nan 0.000 0.458 120 V N 6.987 126.918 119.914 0.028 0.000 2.432 120 V HA 0.193 4.397 4.120 0.139 0.000 0.275 120 V C 0.247 176.358 176.094 0.029 0.000 1.043 120 V CA -0.741 61.574 62.300 0.025 0.000 0.925 120 V CB 1.733 33.564 31.823 0.013 0.000 0.985 120 V HN 0.482 nan 8.190 nan 0.000 0.466 121 L N 7.978 129.228 121.223 0.044 0.000 2.418 121 L HA 0.320 4.744 4.340 0.139 0.000 0.274 121 L C 0.449 177.352 176.870 0.054 0.000 1.135 121 L CA 0.530 55.413 54.840 0.073 0.000 0.870 121 L CB -0.062 42.072 42.059 0.125 0.000 1.154 121 L HN 0.722 nan 8.230 nan 0.000 0.462 122 K N 2.897 123.335 120.400 0.063 0.000 2.303 122 K HA 0.302 4.705 4.320 0.139 0.000 0.233 122 K C 0.365 177.017 176.600 0.088 0.000 1.046 122 K CA -0.673 55.633 56.287 0.032 0.000 0.895 122 K CB 0.702 33.211 32.500 0.015 0.000 1.220 122 K HN 0.563 nan 8.250 nan 0.000 0.470 123 E N 0.415 120.632 120.200 0.028 0.000 2.118 123 E HA -0.212 4.222 4.350 0.139 0.000 0.195 123 E C 0.302 177.024 176.600 0.203 0.000 0.992 123 E CA 2.061 58.500 56.400 0.065 0.000 0.804 123 E CB 0.056 29.758 29.700 0.004 0.000 0.741 123 E HN 0.638 nan 8.360 nan 0.000 0.458 124 D N -0.325 120.150 120.400 0.125 0.000 2.340 124 D HA 0.019 4.742 4.640 0.139 0.000 0.217 124 D C -0.252 176.094 176.300 0.076 0.000 1.081 124 D CA -0.164 53.896 54.000 0.100 0.000 0.842 124 D CB -0.041 40.792 40.800 0.055 0.000 0.934 124 D HN -0.044 nan 8.370 nan 0.000 0.511 125 D N 0.325 120.786 120.400 0.102 0.000 2.382 125 D HA 0.144 4.867 4.640 0.139 0.000 0.240 125 D C -0.137 176.167 176.300 0.006 0.000 1.146 125 D CA -0.069 53.962 54.000 0.050 0.000 0.897 125 D CB 1.718 42.561 40.800 0.073 0.000 1.197 125 D HN -0.143 nan 8.370 nan 0.000 0.432 126 V N 2.777 122.664 119.914 -0.045 0.000 2.349 126 V HA 0.191 4.394 4.120 0.139 0.000 0.284 126 V C -0.349 175.681 176.094 -0.107 0.000 1.014 126 V CA -0.802 61.443 62.300 -0.091 0.000 0.826 126 V CB 1.329 33.102 31.823 -0.083 0.000 1.009 126 V HN 0.265 nan 8.190 nan 0.000 0.431 127 L N 6.063 127.204 121.223 -0.137 0.000 2.265 127 L HA 0.561 4.984 4.340 0.139 0.000 0.289 127 L C 0.010 176.749 176.870 -0.219 0.000 1.033 127 L CA -0.056 54.703 54.840 -0.135 0.000 0.814 127 L CB 1.038 43.041 42.059 -0.093 0.000 1.203 127 L HN 0.502 nan 8.230 nan 0.000 0.423 128 K N 6.701 126.983 120.400 -0.196 0.000 2.262 128 K HA 0.454 4.858 4.320 0.139 0.000 0.282 128 K C -0.858 175.581 176.600 -0.268 0.000 1.066 128 K CA -0.091 56.028 56.287 -0.279 0.000 0.901 128 K CB 1.020 33.410 32.500 -0.183 0.000 1.089 128 K HN 0.562 nan 8.250 nan 0.000 0.476 129 I N 2.843 123.112 120.570 -0.502 0.000 2.307 129 I HA 0.109 4.362 4.170 0.139 0.000 0.289 129 I C -0.474 175.510 176.117 -0.220 0.000 1.021 129 I CA -0.360 60.702 61.300 -0.398 0.000 1.224 129 I CB 0.910 38.514 38.000 -0.662 0.000 1.376 129 I HN 0.528 nan 8.210 nan 0.000 0.470 130 D N 8.235 128.684 120.400 0.081 0.000 2.549 130 D HA 0.479 5.202 4.640 0.139 0.000 0.251 130 D C -1.245 175.308 176.300 0.422 0.000 1.153 130 D CA -0.188 53.951 54.000 0.232 0.000 0.861 130 D CB 1.209 42.171 40.800 0.269 0.000 1.207 130 D HN 0.260 nan 8.370 nan 0.000 0.543 131 F N 0.787 120.833 119.950 0.159 0.000 2.645 131 F HA 0.836 5.444 4.527 0.136 0.000 0.310 131 F C -0.594 174.947 175.800 -0.432 0.000 1.102 131 F CA -1.069 56.777 58.000 -0.256 0.000 0.952 131 F CB 1.394 40.285 39.000 -0.182 0.000 1.326 131 F HN 0.237 nan 8.300 nan 0.000 0.456 132 G N 0.574 108.786 108.800 -0.980 0.000 2.461 132 G HA2 0.591 4.634 3.960 0.139 0.000 0.323 132 G HA3 0.591 4.634 3.960 0.139 0.000 0.323 132 G C -1.265 173.591 174.900 -0.074 0.000 1.229 132 G CA -0.626 44.123 45.100 -0.585 0.000 0.941 132 G HN 1.009 nan 8.290 nan 0.000 0.477 133 T N -1.028 113.569 114.554 0.071 0.000 2.932 133 T HA 0.786 5.219 4.350 0.139 0.000 0.289 133 T C -0.483 174.268 174.700 0.085 0.000 1.039 133 T CA -0.830 61.320 62.100 0.084 0.000 1.024 133 T CB 1.885 70.797 68.868 0.073 0.000 1.090 133 T HN 1.104 nan 8.240 nan 0.000 0.496 134 H N -1.578 117.455 119.070 -0.061 0.000 2.996 134 H HA 0.750 5.391 4.556 0.141 0.000 0.368 134 H C -1.474 173.778 175.328 -0.127 0.000 1.185 134 H CA -0.840 55.136 56.048 -0.121 0.000 1.160 134 H CB 1.680 31.369 29.762 -0.121 0.000 1.820 134 H HN 0.689 nan 8.280 nan 0.000 0.547 135 S N 1.862 117.412 115.700 -0.251 0.000 2.605 135 S HA 0.309 4.862 4.470 0.139 0.000 0.308 135 S C -0.572 173.944 174.600 -0.140 0.000 1.113 135 S CA -0.134 57.914 58.200 -0.253 0.000 1.049 135 S CB 0.478 63.540 63.200 -0.230 0.000 1.001 135 S HN 0.980 nan 8.310 nan 0.000 0.480 136 D N 3.430 123.803 120.400 -0.045 0.000 2.811 136 D HA -0.175 4.548 4.640 0.139 0.000 0.231 136 D C 0.969 177.008 176.300 -0.435 0.000 1.157 136 D CA 2.480 56.470 54.000 -0.017 0.000 0.716 136 D CB -1.205 39.587 40.800 -0.014 0.000 1.077 136 D HN 1.387 nan 8.370 nan 0.000 0.428 137 G N -0.832 107.594 108.800 -0.624 0.000 2.179 137 G HA2 -0.343 3.700 3.960 0.139 0.000 0.260 137 G HA3 -0.343 3.700 3.960 0.139 0.000 0.260 137 G C 0.154 174.611 174.900 -0.739 0.000 0.977 137 G CA 0.222 44.316 45.100 -1.677 0.000 0.641 137 G HN 0.388 nan 8.290 nan 0.000 0.533 138 R N 0.619 120.858 120.500 -0.434 0.000 2.248 138 R HA 0.515 4.938 4.340 0.139 0.000 0.337 138 R C 0.600 176.699 176.300 -0.336 0.000 1.106 138 R CA -0.832 55.001 56.100 -0.444 0.000 0.959 138 R CB -0.384 29.647 30.300 -0.448 0.000 1.075 138 R HN 0.446 nan 8.270 nan 0.000 0.480 139 I N 3.716 124.114 120.570 -0.286 0.000 2.371 139 I HA 0.198 4.451 4.170 0.139 0.000 0.290 139 I C 0.411 176.463 176.117 -0.107 0.000 1.028 139 I CA -0.217 61.027 61.300 -0.095 0.000 1.345 139 I CB 0.818 38.827 38.000 0.014 0.000 1.407 139 I HN 0.105 nan 8.210 nan 0.000 0.501 140 M N 5.624 125.190 119.600 -0.057 0.000 2.129 140 M HA 0.265 4.828 4.480 0.139 0.000 0.348 140 M C -0.738 175.542 176.300 -0.033 0.000 1.116 140 M CA -0.513 54.739 55.300 -0.081 0.000 1.022 140 M CB 0.877 33.402 32.600 -0.126 0.000 1.599 140 M HN 0.365 nan 8.290 nan 0.000 0.449 141 D N 2.181 122.589 120.400 0.014 0.000 2.440 141 D HA 0.483 5.206 4.640 0.139 0.000 0.239 141 D C -1.315 174.978 176.300 -0.012 0.000 1.084 141 D CA 0.206 54.301 54.000 0.158 0.000 0.843 141 D CB 1.117 42.104 40.800 0.313 0.000 1.097 141 D HN 0.538 nan 8.370 nan 0.000 0.531 142 S N 2.047 117.653 115.700 -0.157 0.000 2.564 142 S HA 0.915 5.468 4.470 0.139 0.000 0.274 142 S C -1.644 173.008 174.600 0.086 0.000 1.124 142 S CA -0.408 57.714 58.200 -0.130 0.000 0.869 142 S CB 1.315 64.261 63.200 -0.424 0.000 1.105 142 S HN 0.603 nan 8.310 nan 0.000 0.472 143 A N 2.307 125.189 122.820 0.104 0.000 2.594 143 A HA 0.925 5.329 4.320 0.139 0.000 0.295 143 A C -1.372 176.020 177.584 -0.321 0.000 1.071 143 A CA -0.704 51.305 52.037 -0.047 0.000 0.685 143 A CB 0.956 19.875 19.000 -0.135 0.000 1.285 143 A HN 1.575 nan 8.150 nan 0.000 0.405 144 F N -1.428 118.122 119.950 -0.667 0.000 2.711 144 F HA 0.852 5.464 4.527 0.143 0.000 0.313 144 F C -0.621 174.640 175.800 -0.899 0.000 1.141 144 F CA -0.719 56.537 58.000 -1.241 0.000 0.941 144 F CB 1.363 39.609 39.000 -1.256 0.000 1.349 144 F HN 0.404 nan 8.300 nan 0.000 0.464 145 T N 1.854 115.860 114.554 -0.913 0.000 2.807 145 T HA 0.604 5.037 4.350 0.139 0.000 0.279 145 T C -1.064 173.514 174.700 -0.204 0.000 0.993 145 T CA -0.629 61.153 62.100 -0.531 0.000 0.970 145 T CB 1.756 70.350 68.868 -0.457 0.000 0.950 145 T HN 0.583 nan 8.240 nan 0.000 0.441 146 V N 2.936 122.715 119.914 -0.225 0.000 2.370 146 V HA 0.798 5.001 4.120 0.139 0.000 0.279 146 V C 0.154 176.012 176.094 -0.394 0.000 1.029 146 V CA -0.385 61.771 62.300 -0.239 0.000 0.870 146 V CB 0.733 32.440 31.823 -0.194 0.000 0.984 146 V HN 1.120 nan 8.190 nan 0.000 0.451 147 A N 3.817 126.352 122.820 -0.475 0.000 2.566 147 A HA 0.903 5.306 4.320 0.139 0.000 0.292 147 A C -0.738 176.486 177.584 -0.600 0.000 1.112 147 A CA -0.337 51.406 52.037 -0.490 0.000 0.707 147 A CB 1.405 20.297 19.000 -0.180 0.000 1.302 147 A HN 0.589 nan 8.150 nan 0.000 0.409 148 F N -0.164 119.806 119.950 0.034 0.000 2.784 148 F HA 0.304 4.914 4.527 0.140 0.000 0.323 148 F C 0.659 176.478 175.800 0.033 0.000 1.085 148 F CA 0.108 58.129 58.000 0.035 0.000 1.196 148 F CB 0.584 39.601 39.000 0.029 0.000 1.053 148 F HN 0.344 nan 8.300 nan 0.000 0.578 149 K N 1.271 121.766 120.400 0.159 0.000 2.185 149 K HA 0.187 4.590 4.320 0.139 0.000 0.269 149 K C 0.753 177.400 176.600 0.079 0.000 0.987 149 K CA -0.469 55.887 56.287 0.114 0.000 0.865 149 K CB 1.560 34.117 32.500 0.095 0.000 1.090 149 K HN -0.113 nan 8.250 nan 0.000 0.450 150 E N 1.830 122.075 120.200 0.074 0.000 2.204 150 E HA -0.178 4.256 4.350 0.139 0.000 0.194 150 E C 1.331 177.966 176.600 0.059 0.000 0.989 150 E CA 0.878 57.315 56.400 0.062 0.000 0.824 150 E CB 0.033 29.767 29.700 0.058 0.000 0.756 150 E HN 0.651 nan 8.360 nan 0.000 0.477 151 N N 1.098 119.835 118.700 0.062 0.000 2.272 151 N HA -0.181 4.642 4.740 0.139 0.000 0.185 151 N C 1.783 177.335 175.510 0.070 0.000 1.014 151 N CA 0.817 53.907 53.050 0.067 0.000 0.870 151 N CB -0.508 38.022 38.487 0.070 0.000 0.975 151 N HN 0.239 nan 8.380 nan 0.000 0.433 152 L N 0.325 121.584 121.223 0.059 0.000 2.554 152 L HA 0.088 4.512 4.340 0.139 0.000 0.226 152 L C 2.473 179.369 176.870 0.044 0.000 1.137 152 L CA 0.235 55.104 54.840 0.049 0.000 0.863 152 L CB -0.378 41.698 42.059 0.028 0.000 0.985 152 L HN 0.174 nan 8.230 nan 0.000 0.451 153 E N 1.304 121.534 120.200 0.049 0.000 2.114 153 E HA -0.234 4.199 4.350 0.139 0.000 0.199 153 E C -0.700 175.924 176.600 0.041 0.000 1.008 153 E CA 1.682 58.109 56.400 0.044 0.000 0.810 153 E CB -0.435 29.295 29.700 0.050 0.000 0.739 153 E HN 0.313 nan 8.360 nan 0.000 0.456 154 P HA -0.107 nan 4.420 nan 0.000 0.223 154 P C 1.220 178.516 177.300 -0.007 0.000 1.151 154 P CA 0.656 63.815 63.100 0.098 0.000 0.787 154 P CB 0.029 31.843 31.700 0.190 0.000 0.788 155 L N -1.136 120.092 121.223 0.008 0.000 2.027 155 L HA -0.106 4.317 4.340 0.139 0.000 0.206 155 L C 1.943 178.784 176.870 -0.049 0.000 1.074 155 L CA 1.828 56.654 54.840 -0.022 0.000 0.745 155 L CB -1.305 40.759 42.059 0.008 0.000 0.898 155 L HN -0.168 nan 8.230 nan 0.000 0.433 156 L N -1.283 119.938 121.223 -0.002 0.000 2.046 156 L HA -0.165 4.259 4.340 0.139 0.000 0.208 156 L C 2.458 179.309 176.870 -0.032 0.000 1.077 156 L CA 1.382 56.276 54.840 0.088 0.000 0.747 156 L CB -1.032 41.110 42.059 0.138 0.000 0.896 156 L HN 0.075 nan 8.230 nan 0.000 0.432 157 V N -0.351 119.477 119.914 -0.144 0.000 2.343 157 V HA -0.300 3.903 4.120 0.139 0.000 0.247 157 V C 2.717 178.480 176.094 -0.552 0.000 1.051 157 V CA 1.550 63.687 62.300 -0.271 0.000 1.036 157 V CB -1.267 30.475 31.823 -0.135 0.000 0.654 157 V HN 0.492 nan 8.190 nan 0.000 0.451 158 A N 0.332 122.664 122.820 -0.815 0.000 1.873 158 A HA -0.236 4.167 4.320 0.139 0.000 0.218 158 A C 2.446 179.801 177.584 -0.381 0.000 1.193 158 A CA 2.677 54.139 52.037 -0.958 0.000 0.629 158 A CB -0.984 17.669 19.000 -0.578 0.000 0.826 158 A HN 0.599 nan 8.150 nan 0.000 0.447 159 A N -0.857 121.854 122.820 -0.182 0.000 1.898 159 A HA -0.137 4.266 4.320 0.139 0.000 0.216 159 A C 2.284 179.846 177.584 -0.036 0.000 1.181 159 A CA 1.695 53.714 52.037 -0.030 0.000 0.620 159 A CB -0.528 18.526 19.000 0.089 0.000 0.819 159 A HN 0.554 nan 8.150 nan 0.000 0.442 160 R N -0.448 119.929 120.500 -0.206 0.000 2.083 160 R HA -0.159 4.265 4.340 0.139 0.000 0.237 160 R C 1.813 177.957 176.300 -0.259 0.000 1.137 160 R CA 1.725 57.507 56.100 -0.529 0.000 0.951 160 R CB -0.205 29.536 30.300 -0.931 0.000 0.851 160 R HN 0.446 nan 8.270 nan 0.000 0.434 161 E N -0.569 119.506 120.200 -0.208 0.000 2.152 161 E HA -0.079 4.355 4.350 0.139 0.000 0.192 161 E C 1.862 178.436 176.600 -0.043 0.000 0.983 161 E CA 1.135 57.480 56.400 -0.093 0.000 0.818 161 E CB -0.330 29.363 29.700 -0.012 0.000 0.758 161 E HN 0.582 nan 8.360 nan 0.000 0.467 162 G N 0.583 109.351 108.800 -0.053 0.000 2.418 162 G HA2 -0.250 3.793 3.960 0.139 0.000 0.217 162 G HA3 -0.250 3.793 3.960 0.139 0.000 0.217 162 G C 1.726 176.620 174.900 -0.011 0.000 1.158 162 G CA 1.361 46.452 45.100 -0.014 0.000 0.771 162 G HN 0.239 nan 8.290 nan 0.000 0.545 163 T N 0.711 115.255 114.554 -0.016 0.000 2.857 163 T HA -0.022 4.412 4.350 0.139 0.000 0.266 163 T C 2.298 177.006 174.700 0.013 0.000 1.048 163 T CA 1.218 63.324 62.100 0.010 0.000 1.139 163 T CB -0.083 68.808 68.868 0.039 0.000 0.874 163 T HN 0.182 nan 8.240 nan 0.000 0.455 164 E N 1.067 121.262 120.200 -0.009 0.000 2.110 164 E HA -0.085 4.348 4.350 0.139 0.000 0.193 164 E C 2.435 179.011 176.600 -0.041 0.000 0.988 164 E CA 1.217 57.603 56.400 -0.023 0.000 0.804 164 E CB -0.747 28.929 29.700 -0.040 0.000 0.745 164 E HN 0.449 nan 8.360 nan 0.000 0.458 165 T N 0.292 114.828 114.554 -0.029 0.000 2.821 165 T HA -0.089 4.344 4.350 0.139 0.000 0.267 165 T C 1.888 176.568 174.700 -0.033 0.000 1.046 165 T CA 1.347 63.430 62.100 -0.028 0.000 1.139 165 T CB -0.499 68.365 68.868 -0.006 0.000 0.871 165 T HN 0.373 nan 8.240 nan 0.000 0.454 166 G N 1.200 109.987 108.800 -0.021 0.000 2.422 166 G HA2 -0.130 3.913 3.960 0.139 0.000 0.218 166 G HA3 -0.130 3.913 3.960 0.139 0.000 0.218 166 G C 1.497 176.370 174.900 -0.045 0.000 1.146 166 G CA 0.447 45.532 45.100 -0.024 0.000 0.769 166 G HN 0.496 nan 8.290 nan 0.000 0.547 167 I N -0.026 120.519 120.570 -0.042 0.000 2.353 167 I HA -0.055 4.198 4.170 0.139 0.000 0.248 167 I C 2.712 178.763 176.117 -0.110 0.000 1.119 167 I CA 0.868 62.131 61.300 -0.061 0.000 1.417 167 I CB -0.043 37.930 38.000 -0.045 0.000 1.078 167 I HN 0.090 nan 8.210 nan 0.000 0.421 168 K N 0.323 120.652 120.400 -0.118 0.000 2.103 168 K HA -0.042 4.362 4.320 0.139 0.000 0.204 168 K C 2.190 178.730 176.600 -0.100 0.000 1.052 168 K CA 1.329 57.534 56.287 -0.136 0.000 0.945 168 K CB -0.064 32.360 32.500 -0.126 0.000 0.722 168 K HN 0.167 nan 8.250 nan 0.000 0.443 169 S N 1.112 116.764 115.700 -0.081 0.000 2.436 169 S HA -0.027 4.527 4.470 0.139 0.000 0.228 169 S C 0.587 175.132 174.600 -0.093 0.000 1.014 169 S CA -0.078 58.078 58.200 -0.073 0.000 0.950 169 S CB -0.078 63.089 63.200 -0.056 0.000 0.784 169 S HN 0.147 nan 8.310 nan 0.000 0.504 170 L N 2.212 123.366 121.223 -0.115 0.000 2.559 170 L HA 0.409 4.832 4.340 0.139 0.000 0.274 170 L C 0.384 177.164 176.870 -0.150 0.000 1.205 170 L CA 0.812 55.551 54.840 -0.168 0.000 0.907 170 L CB -0.302 41.642 42.059 -0.191 0.000 1.153 170 L HN 0.161 nan 8.230 nan 0.000 0.490 171 G N 3.236 111.936 108.800 -0.166 0.000 2.601 171 G HA2 0.436 4.479 3.960 0.139 0.000 0.291 171 G HA3 0.436 4.479 3.960 0.139 0.000 0.291 171 G C -1.543 173.282 174.900 -0.125 0.000 1.456 171 G CA -0.741 44.285 45.100 -0.124 0.000 0.804 171 G HN 0.430 nan 8.290 nan 0.000 0.499 172 V N 1.506 121.363 119.914 -0.096 0.000 2.599 172 V HA 0.215 4.418 4.120 0.139 0.000 0.300 172 V C 0.930 176.988 176.094 -0.060 0.000 1.034 172 V CA 1.378 63.632 62.300 -0.076 0.000 1.115 172 V CB 0.847 32.631 31.823 -0.065 0.000 0.934 172 V HN 0.975 nan 8.190 nan 0.000 0.485 173 D N 1.559 121.929 120.400 -0.050 0.000 2.946 173 D HA -0.149 4.574 4.640 0.139 0.000 0.202 173 D C 0.014 176.289 176.300 -0.041 0.000 1.068 173 D CA 1.002 54.980 54.000 -0.037 0.000 1.011 173 D CB -1.095 39.688 40.800 -0.029 0.000 1.105 173 D HN 0.402 nan 8.370 nan 0.000 0.425 174 V N 1.263 121.141 119.914 -0.060 0.000 2.555 174 V HA 0.114 4.318 4.120 0.139 0.000 0.286 174 V C 1.244 177.306 176.094 -0.053 0.000 1.044 174 V CA -0.042 62.223 62.300 -0.059 0.000 1.026 174 V CB 1.126 32.902 31.823 -0.078 0.000 0.981 174 V HN 0.030 nan 8.190 nan 0.000 0.480 175 R N 3.227 123.706 120.500 -0.036 0.000 2.590 175 R HA 0.114 4.537 4.340 0.139 0.000 0.274 175 R C 1.029 177.311 176.300 -0.029 0.000 1.061 175 R CA -0.381 55.703 56.100 -0.025 0.000 1.081 175 R CB 0.646 30.937 30.300 -0.015 0.000 0.984 175 R HN 0.565 nan 8.270 nan 0.000 0.448 176 V N 2.763 122.665 119.914 -0.020 0.000 2.407 176 V HA -0.290 3.913 4.120 0.139 0.000 0.248 176 V C 2.396 178.493 176.094 0.005 0.000 1.055 176 V CA 2.182 64.475 62.300 -0.011 0.000 1.049 176 V CB -0.444 31.382 31.823 0.005 0.000 0.662 176 V HN 1.063 nan 8.190 nan 0.000 0.455 177 C N -0.719 118.587 119.300 0.009 0.000 2.432 177 C HA -0.096 4.447 4.460 0.139 0.000 0.280 177 C C 2.180 177.174 174.990 0.007 0.000 1.353 177 C CA 0.504 59.531 59.018 0.015 0.000 1.766 177 C CB -1.171 26.577 27.740 0.013 0.000 1.924 177 C HN 0.527 nan 8.230 nan 0.000 0.509 178 D N 1.491 121.888 120.400 -0.004 0.000 2.194 178 D HA 0.053 4.777 4.640 0.139 0.000 0.204 178 D C 2.153 178.445 176.300 -0.012 0.000 0.964 178 D CA 1.023 55.017 54.000 -0.009 0.000 0.846 178 D CB -0.274 40.517 40.800 -0.016 0.000 0.962 178 D HN 0.587 nan 8.370 nan 0.000 0.490 179 I N 0.726 121.285 120.570 -0.017 0.000 2.252 179 I HA -0.111 4.142 4.170 0.139 0.000 0.245 179 I C 2.560 178.677 176.117 -0.000 0.000 1.102 179 I CA 1.177 62.465 61.300 -0.019 0.000 1.385 179 I CB -0.675 37.304 38.000 -0.034 0.000 1.064 179 I HN -0.015 nan 8.210 nan 0.000 0.414 180 G N 0.995 109.803 108.800 0.013 0.000 2.440 180 G HA2 -0.284 3.759 3.960 0.139 0.000 0.218 180 G HA3 -0.284 3.759 3.960 0.139 0.000 0.218 180 G C 1.835 176.745 174.900 0.018 0.000 1.154 180 G CA 0.657 45.771 45.100 0.024 0.000 0.767 180 G HN 0.272 nan 8.290 nan 0.000 0.552 181 R N 0.381 120.888 120.500 0.012 0.000 2.073 181 R HA -0.107 4.317 4.340 0.139 0.000 0.234 181 R C 2.140 178.446 176.300 0.009 0.000 1.134 181 R CA 1.853 57.960 56.100 0.010 0.000 0.952 181 R CB -0.363 29.941 30.300 0.006 0.000 0.850 181 R HN 0.229 nan 8.270 nan 0.000 0.433 182 D N 0.526 120.928 120.400 0.004 0.000 2.104 182 D HA -0.174 4.549 4.640 0.139 0.000 0.194 182 D C 1.978 178.284 176.300 0.011 0.000 0.994 182 D CA 1.356 55.358 54.000 0.003 0.000 0.830 182 D CB -0.272 40.524 40.800 -0.008 0.000 0.959 182 D HN 0.331 nan 8.370 nan 0.000 0.452 183 I N 0.827 121.404 120.570 0.013 0.000 2.179 183 I HA -0.286 3.967 4.170 0.139 0.000 0.242 183 I C 2.161 178.298 176.117 0.033 0.000 1.088 183 I CA 1.086 62.398 61.300 0.021 0.000 1.357 183 I CB -0.276 37.736 38.000 0.020 0.000 1.051 183 I HN -0.031 nan 8.210 nan 0.000 0.409 184 N N 0.977 119.695 118.700 0.030 0.000 2.166 184 N HA -0.275 4.548 4.740 0.139 0.000 0.186 184 N C 1.811 177.348 175.510 0.044 0.000 1.019 184 N CA 1.527 54.598 53.050 0.036 0.000 0.856 184 N CB -0.091 38.413 38.487 0.027 0.000 0.993 184 N HN 0.338 nan 8.380 nan 0.000 0.426 185 E N -0.622 119.599 120.200 0.035 0.000 2.110 185 E HA -0.142 4.292 4.350 0.139 0.000 0.193 185 E C 1.635 178.266 176.600 0.052 0.000 0.988 185 E CA 1.139 57.559 56.400 0.033 0.000 0.804 185 E CB 0.042 29.753 29.700 0.019 0.000 0.745 185 E HN 0.231 nan 8.360 nan 0.000 0.458 186 V N 0.859 120.816 119.914 0.071 0.000 2.255 186 V HA -0.236 3.967 4.120 0.139 0.000 0.243 186 V C 2.345 178.580 176.094 0.235 0.000 1.038 186 V CA 1.723 64.102 62.300 0.131 0.000 1.008 186 V CB -0.344 31.547 31.823 0.115 0.000 0.645 186 V HN 0.339 nan 8.190 nan 0.000 0.449 187 I N 0.054 120.721 120.570 0.162 0.000 2.315 187 I HA -0.179 4.074 4.170 0.139 0.000 0.248 187 I C 2.242 178.492 176.117 0.222 0.000 1.117 187 I CA 1.361 62.760 61.300 0.166 0.000 1.404 187 I CB -0.298 37.742 38.000 0.066 0.000 1.071 187 I HN 0.217 nan 8.210 nan 0.000 0.419 188 S N 0.119 115.908 115.700 0.147 0.000 2.603 188 S HA -0.055 4.498 4.470 0.139 0.000 0.229 188 S C 1.749 176.409 174.600 0.100 0.000 0.972 188 S CA 0.994 59.262 58.200 0.113 0.000 0.935 188 S CB -0.236 63.005 63.200 0.068 0.000 0.769 188 S HN 0.571 nan 8.310 nan 0.000 0.536 189 S N -0.023 115.744 115.700 0.111 0.000 2.597 189 S HA 0.274 4.828 4.470 0.139 0.000 0.224 189 S C -0.060 174.442 174.600 -0.163 0.000 0.955 189 S CA -0.575 57.600 58.200 -0.042 0.000 0.933 189 S CB -0.205 62.924 63.200 -0.119 0.000 0.788 189 S HN 0.376 nan 8.310 nan 0.000 0.488 190 Y N 1.942 122.255 120.300 0.022 0.000 2.549 190 Y HA 0.640 5.274 4.550 0.140 0.000 0.339 190 Y C 0.275 176.199 175.900 0.041 0.000 1.053 190 Y CA -1.049 57.068 58.100 0.028 0.000 1.105 190 Y CB 1.455 39.933 38.460 0.030 0.000 1.258 190 Y HN 0.364 nan 8.280 nan 0.000 0.478 191 E N -0.114 120.211 120.200 0.208 0.000 2.413 191 E HA 0.699 5.132 4.350 0.139 0.000 0.277 191 E C -2.150 174.548 176.600 0.164 0.000 0.958 191 E CA -1.139 55.357 56.400 0.161 0.000 0.779 191 E CB 2.656 32.412 29.700 0.093 0.000 1.278 191 E HN 0.379 nan 8.360 nan 0.000 0.456 192 V N 0.571 120.594 119.914 0.180 0.000 2.841 192 V HA 0.397 4.600 4.120 0.139 0.000 0.310 192 V C -1.466 174.759 176.094 0.217 0.000 1.090 192 V CA -0.595 61.813 62.300 0.179 0.000 0.930 192 V CB 2.027 33.949 31.823 0.164 0.000 1.014 192 V HN 0.846 nan 8.190 nan 0.000 0.425 193 E N 4.894 125.194 120.200 0.167 0.000 2.194 193 E HA 0.628 5.062 4.350 0.139 0.000 0.284 193 E C -1.154 175.581 176.600 0.225 0.000 1.035 193 E CA 0.063 56.565 56.400 0.168 0.000 0.836 193 E CB 0.866 30.623 29.700 0.095 0.000 1.070 193 E HN 0.600 nan 8.360 nan 0.000 0.401 194 I N 3.716 124.499 120.570 0.355 0.000 2.571 194 I HA 0.370 4.623 4.170 0.139 0.000 0.289 194 I C 0.543 176.860 176.117 0.332 0.000 1.115 194 I CA -0.862 60.613 61.300 0.291 0.000 1.045 194 I CB 2.269 40.374 38.000 0.175 0.000 1.238 194 I HN 0.738 nan 8.210 nan 0.000 0.424 195 G N 4.111 113.023 108.800 0.187 0.000 2.395 195 G HA2 -0.024 4.019 3.960 0.139 0.000 0.300 195 G HA3 -0.024 4.019 3.960 0.139 0.000 0.300 195 G C 1.023 176.011 174.900 0.148 0.000 0.998 195 G CA 0.846 46.039 45.100 0.156 0.000 1.046 195 G HN 1.665 nan 8.290 nan 0.000 0.513 196 G N -1.580 107.286 108.800 0.110 0.000 2.268 196 G HA2 -0.264 3.779 3.960 0.139 0.000 0.240 196 G HA3 -0.264 3.779 3.960 0.139 0.000 0.240 196 G C 0.520 175.424 174.900 0.007 0.000 1.010 196 G CA 0.938 46.071 45.100 0.055 0.000 0.618 196 G HN 1.013 nan 8.290 nan 0.000 0.516 197 R N -0.047 120.458 120.500 0.008 0.000 2.668 197 R HA 0.712 5.135 4.340 0.139 0.000 0.279 197 R C 0.269 176.354 176.300 -0.359 0.000 0.976 197 R CA -0.879 55.070 56.100 -0.252 0.000 0.978 197 R CB 0.770 30.771 30.300 -0.499 0.000 1.133 197 R HN 0.130 nan 8.270 nan 0.000 0.484 198 M N 2.141 121.483 119.600 -0.430 0.000 2.188 198 M HA 0.196 4.759 4.480 0.139 0.000 0.357 198 M C -1.151 174.826 176.300 -0.537 0.000 1.204 198 M CA -0.152 54.964 55.300 -0.308 0.000 1.095 198 M CB 0.863 33.370 32.600 -0.154 0.000 1.604 198 M HN 0.460 nan 8.290 nan 0.000 0.464 199 W N 4.916 126.229 121.300 0.022 0.000 2.417 199 W HA 0.447 5.193 4.660 0.142 0.000 0.315 199 W C -2.072 174.464 176.519 0.029 0.000 1.045 199 W CA -1.668 55.690 57.345 0.021 0.000 1.221 199 W CB 0.586 30.058 29.460 0.019 0.000 1.309 199 W HN 0.404 nan 8.180 nan 0.000 0.453 200 P HA 0.093 nan 4.420 nan 0.000 0.269 200 P C -0.366 177.039 177.300 0.175 0.000 1.209 200 P CA 0.333 63.524 63.100 0.152 0.000 0.776 200 P CB 0.885 32.648 31.700 0.106 0.000 0.876 201 I N 3.016 123.674 120.570 0.147 0.000 2.530 201 I HA 0.537 4.790 4.170 0.139 0.000 0.297 201 I C 0.737 176.916 176.117 0.103 0.000 1.011 201 I CA -0.701 60.675 61.300 0.127 0.000 1.107 201 I CB 1.759 39.840 38.000 0.136 0.000 1.285 201 I HN 0.403 nan 8.210 nan 0.000 0.436 202 R N 4.692 125.238 120.500 0.076 0.000 2.831 202 R HA 0.714 5.137 4.340 0.139 0.000 0.266 202 R C -3.131 173.198 176.300 0.049 0.000 1.051 202 R CA -1.891 54.246 56.100 0.062 0.000 0.943 202 R CB 0.927 31.256 30.300 0.049 0.000 1.228 202 R HN 0.108 nan 8.270 nan 0.000 0.467 203 P HA 0.221 nan 4.420 nan 0.000 0.276 203 P C -0.457 176.853 177.300 0.017 0.000 1.252 203 P CA -0.497 62.629 63.100 0.042 0.000 0.802 203 P CB 0.532 32.252 31.700 0.033 0.000 1.035 204 I N 1.377 121.957 120.570 0.016 0.000 2.379 204 I HA -0.004 4.249 4.170 0.139 0.000 0.290 204 I C 1.625 177.677 176.117 -0.109 0.000 1.063 204 I CA 0.230 61.487 61.300 -0.071 0.000 1.351 204 I CB 0.626 38.526 38.000 -0.165 0.000 1.410 204 I HN 0.403 nan 8.210 nan 0.000 0.505 205 S N 3.189 118.826 115.700 -0.106 0.000 2.453 205 S HA -0.121 4.433 4.470 0.139 0.000 0.231 205 S C 0.922 175.393 174.600 -0.215 0.000 1.005 205 S CA 0.625 58.754 58.200 -0.117 0.000 0.949 205 S CB -0.190 62.976 63.200 -0.056 0.000 0.774 205 S HN 0.776 nan 8.310 nan 0.000 0.510 206 D N 0.836 121.101 120.400 -0.225 0.000 2.463 206 D HA 0.288 5.012 4.640 0.139 0.000 0.224 206 D C -0.086 176.010 176.300 -0.340 0.000 1.174 206 D CA -0.284 53.578 54.000 -0.230 0.000 0.829 206 D CB -0.266 40.492 40.800 -0.070 0.000 0.993 206 D HN 0.382 nan 8.370 nan 0.000 0.497 207 L N 0.615 121.545 121.223 -0.489 0.000 2.362 207 L HA 0.485 4.908 4.340 0.139 0.000 0.275 207 L C -0.885 175.776 176.870 -0.348 0.000 0.998 207 L CA -0.856 53.762 54.840 -0.370 0.000 0.820 207 L CB 1.630 43.379 42.059 -0.517 0.000 1.270 207 L HN -0.051 nan 8.230 nan 0.000 0.415 208 H N 0.570 119.668 119.070 0.046 0.000 2.622 208 H HA 0.527 5.150 4.556 0.110 0.000 0.363 208 H C 0.421 175.853 175.328 0.173 0.000 1.151 208 H CA -0.381 55.717 56.048 0.083 0.000 1.184 208 H CB 1.730 31.507 29.762 0.026 0.000 1.643 208 H HN 0.688 nan 8.280 nan 0.000 0.531 209 G N 0.102 109.063 108.800 0.268 0.000 2.750 209 G HA2 0.365 4.409 3.960 0.139 0.000 0.250 209 G HA3 0.365 4.409 3.960 0.139 0.000 0.250 209 G C -0.799 174.265 174.900 0.274 0.000 1.230 209 G CA -0.053 45.175 45.100 0.214 0.000 0.883 209 G HN 0.966 nan 8.290 nan 0.000 0.573 210 H N -3.191 115.973 119.070 0.157 0.000 3.094 210 H HA 0.535 5.184 4.556 0.155 0.000 0.335 210 H C -0.151 175.297 175.328 0.200 0.000 1.254 210 H CA -0.493 55.633 56.048 0.131 0.000 1.240 210 H CB 0.310 30.080 29.762 0.014 0.000 1.936 210 H HN 0.690 nan 8.280 nan 0.000 0.536 211 S N 1.706 117.533 115.700 0.213 0.000 2.576 211 S HA 0.390 4.943 4.470 0.139 0.000 0.272 211 S C 0.070 174.726 174.600 0.094 0.000 1.352 211 S CA -0.454 57.701 58.200 -0.075 0.000 1.021 211 S CB 0.204 63.338 63.200 -0.110 0.000 0.887 211 S HN 0.554 nan 8.310 nan 0.000 0.542 212 I N 1.425 122.005 120.570 0.017 0.000 2.498 212 I HA 0.357 4.610 4.170 0.139 0.000 0.290 212 I C -0.024 176.146 176.117 0.087 0.000 1.032 212 I CA -0.519 60.856 61.300 0.125 0.000 1.073 212 I CB 2.160 40.227 38.000 0.112 0.000 1.251 212 I HN 0.588 nan 8.210 nan 0.000 0.426 213 S N 3.383 119.126 115.700 0.071 0.000 2.747 213 S HA 0.304 4.858 4.470 0.139 0.000 0.300 213 S C -0.442 174.157 174.600 -0.002 0.000 1.121 213 S CA -0.586 57.648 58.200 0.058 0.000 0.995 213 S CB 1.735 64.975 63.200 0.068 0.000 1.113 213 S HN 0.627 nan 8.310 nan 0.000 0.547 214 Q N 0.366 120.163 119.800 -0.006 0.000 2.255 214 Q HA 0.088 4.511 4.340 0.139 0.000 0.280 214 Q C -0.799 175.209 176.000 0.013 0.000 1.068 214 Q CA 0.424 56.163 55.803 -0.106 0.000 0.911 214 Q CB -0.340 28.373 28.738 -0.041 0.000 1.157 214 Q HN 0.636 nan 8.270 nan 0.000 0.380 215 F N 1.510 121.419 119.950 -0.068 0.000 2.871 215 F HA -0.303 4.305 4.527 0.135 0.000 0.326 215 F C -0.068 175.690 175.800 -0.070 0.000 0.675 215 F CA 1.194 59.132 58.000 -0.105 0.000 1.188 215 F CB -1.006 37.939 39.000 -0.091 0.000 1.567 215 F HN 0.636 nan 8.300 nan 0.000 0.325 216 R N 0.234 120.778 120.500 0.074 0.000 2.412 216 R HA 0.413 4.837 4.340 0.139 0.000 0.304 216 R C 0.928 177.236 176.300 0.012 0.000 1.066 216 R CA -0.716 55.410 56.100 0.044 0.000 0.923 216 R CB 1.092 31.430 30.300 0.064 0.000 1.156 216 R HN 0.055 nan 8.270 nan 0.000 0.513 217 I N 1.654 122.186 120.570 -0.062 0.000 2.151 217 I HA -0.221 4.032 4.170 0.139 0.000 0.243 217 I C 0.259 176.388 176.117 0.020 0.000 1.080 217 I CA 1.749 62.993 61.300 -0.093 0.000 1.339 217 I CB -0.048 37.739 38.000 -0.355 0.000 1.039 217 I HN 0.528 nan 8.210 nan 0.000 0.409 218 H N -1.095 117.920 119.070 -0.091 0.000 2.519 218 H HA 0.452 5.075 4.556 0.112 0.000 0.316 218 H C 0.936 176.281 175.328 0.028 0.000 1.065 218 H CA -0.092 55.922 56.048 -0.056 0.000 1.264 218 H CB 1.192 30.848 29.762 -0.177 0.000 1.413 218 H HN 0.212 nan 8.280 nan 0.000 0.465 219 G N 1.570 110.489 108.800 0.199 0.000 3.126 219 G HA2 0.327 4.370 3.960 0.139 0.000 0.224 219 G HA3 0.327 4.370 3.960 0.139 0.000 0.224 219 G C 1.062 176.015 174.900 0.087 0.000 1.142 219 G CA 0.375 45.543 45.100 0.115 0.000 0.759 219 G HN 0.883 nan 8.290 nan 0.000 0.550 220 G N -0.118 108.736 108.800 0.090 0.000 2.797 220 G HA2 -0.164 3.880 3.960 0.139 0.000 0.195 220 G HA3 -0.164 3.880 3.960 0.139 0.000 0.195 220 G C 0.194 175.126 174.900 0.054 0.000 1.026 220 G CA -0.287 44.849 45.100 0.060 0.000 0.759 220 G HN 0.320 nan 8.290 nan 0.000 0.475 221 I N 2.275 122.898 120.570 0.088 0.000 2.353 221 I HA 0.570 4.823 4.170 0.139 0.000 0.293 221 I C -0.109 176.071 176.117 0.106 0.000 0.992 221 I CA -0.536 60.829 61.300 0.107 0.000 1.268 221 I CB 1.875 39.992 38.000 0.195 0.000 1.387 221 I HN 0.056 nan 8.210 nan 0.000 0.478 222 S N 6.580 122.302 115.700 0.036 0.000 2.449 222 S HA 0.591 5.144 4.470 0.139 0.000 0.310 222 S C -0.316 174.324 174.600 0.068 0.000 1.096 222 S CA -0.515 57.684 58.200 -0.001 0.000 1.095 222 S CB 0.876 63.922 63.200 -0.257 0.000 1.007 222 S HN 0.333 nan 8.310 nan 0.000 0.474 223 I N 6.592 127.251 120.570 0.149 0.000 2.307 223 I HA 0.342 4.596 4.170 0.139 0.000 0.289 223 I C -2.112 174.130 176.117 0.208 0.000 1.021 223 I CA -2.181 59.199 61.300 0.134 0.000 1.224 223 I CB 1.503 39.553 38.000 0.083 0.000 1.376 223 I HN 0.350 nan 8.210 nan 0.000 0.470 224 P HA 0.221 nan 4.420 nan 0.000 0.282 224 P C -0.156 177.187 177.300 0.071 0.000 1.259 224 P CA -0.541 62.683 63.100 0.207 0.000 0.826 224 P CB 1.891 33.730 31.700 0.231 0.000 1.064 225 A N 1.302 124.130 122.820 0.013 0.000 2.379 225 A HA 0.404 4.807 4.320 0.139 0.000 0.236 225 A C 0.686 178.280 177.584 0.016 0.000 1.272 225 A CA 0.091 52.140 52.037 0.020 0.000 0.886 225 A CB -0.751 18.265 19.000 0.027 0.000 0.962 225 A HN 0.477 nan 8.150 nan 0.000 0.504 226 V N -3.834 116.091 119.914 0.017 0.000 3.181 226 V HA 0.527 4.731 4.120 0.139 0.000 0.308 226 V C -0.726 175.385 176.094 0.029 0.000 1.214 226 V CA -1.419 60.893 62.300 0.019 0.000 1.053 226 V CB 1.532 33.362 31.823 0.011 0.000 1.069 226 V HN 0.096 nan 8.190 nan 0.000 0.441 227 N N 3.047 121.761 118.700 0.023 0.000 2.400 227 N HA 0.182 5.005 4.740 0.139 0.000 0.267 227 N C 0.400 175.927 175.510 0.028 0.000 1.208 227 N CA 0.305 53.369 53.050 0.023 0.000 0.951 227 N CB 0.131 38.627 38.487 0.016 0.000 1.227 227 N HN 0.895 nan 8.380 nan 0.000 0.488 228 N N 3.028 121.751 118.700 0.039 0.000 2.235 228 N HA 0.065 4.888 4.740 0.139 0.000 0.209 228 N C -0.269 175.260 175.510 0.031 0.000 1.122 228 N CA -0.183 52.892 53.050 0.043 0.000 0.845 228 N CB -0.024 38.507 38.487 0.074 0.000 1.004 228 N HN 0.517 nan 8.380 nan 0.000 0.499 229 R N -1.114 119.400 120.500 0.023 0.000 3.946 229 R HA -0.183 4.240 4.340 0.139 0.000 0.329 229 R C -0.895 175.413 176.300 0.013 0.000 1.209 229 R CA 1.173 57.282 56.100 0.015 0.000 0.909 229 R CB -2.270 28.038 30.300 0.013 0.000 1.355 229 R HN 0.352 nan 8.270 nan 0.000 0.539 230 D N 1.252 121.662 120.400 0.017 0.000 2.352 230 D HA 0.052 4.775 4.640 0.139 0.000 0.245 230 D C 1.147 177.451 176.300 0.007 0.000 1.224 230 D CA 0.441 54.447 54.000 0.010 0.000 0.879 230 D CB 0.976 41.781 40.800 0.009 0.000 1.057 230 D HN 0.248 nan 8.370 nan 0.000 0.491 231 T N 0.121 114.678 114.554 0.004 0.000 3.169 231 T HA 0.041 4.474 4.350 0.139 0.000 0.250 231 T C 0.750 175.451 174.700 0.001 0.000 1.111 231 T CA -0.399 61.703 62.100 0.002 0.000 1.010 231 T CB -0.516 68.353 68.868 0.001 0.000 0.984 231 T HN 0.243 nan 8.240 nan 0.000 0.537 232 T N 3.485 118.041 114.554 0.004 0.000 2.891 232 T HA 0.108 4.541 4.350 0.139 0.000 0.296 232 T C 0.401 175.104 174.700 0.005 0.000 1.025 232 T CA 0.197 62.302 62.100 0.008 0.000 1.149 232 T CB 0.263 69.139 68.868 0.013 0.000 1.007 232 T HN 0.379 nan 8.240 nan 0.000 0.528 233 R N 2.170 122.674 120.500 0.006 0.000 2.459 233 R HA 0.344 4.767 4.340 0.139 0.000 0.281 233 R C 0.338 176.641 176.300 0.005 0.000 1.050 233 R CA -0.745 55.353 56.100 -0.003 0.000 1.055 233 R CB 0.491 30.788 30.300 -0.005 0.000 1.045 233 R HN 0.500 nan 8.270 nan 0.000 0.495 234 I N 3.377 123.927 120.570 -0.034 0.000 2.587 234 I HA -0.003 4.250 4.170 0.139 0.000 0.284 234 I C 0.364 176.490 176.117 0.015 0.000 1.134 234 I CA 0.227 61.493 61.300 -0.056 0.000 1.410 234 I CB 0.397 38.261 38.000 -0.227 0.000 1.392 234 I HN 0.371 nan 8.210 nan 0.000 0.545 235 K N 4.139 124.620 120.400 0.134 0.000 2.144 235 K HA 0.461 4.864 4.320 0.139 0.000 0.270 235 K C 0.521 177.180 176.600 0.099 0.000 1.005 235 K CA -0.205 56.143 56.287 0.101 0.000 0.932 235 K CB 1.075 33.639 32.500 0.106 0.000 1.021 235 K HN 0.765 nan 8.250 nan 0.000 0.462 236 G N 0.754 109.558 108.800 0.006 0.000 2.616 236 G HA2 0.150 4.193 3.960 0.139 0.000 0.268 236 G HA3 0.150 4.193 3.960 0.139 0.000 0.268 236 G C -0.775 174.072 174.900 -0.089 0.000 1.213 236 G CA -0.454 44.608 45.100 -0.062 0.000 0.926 236 G HN 0.784 nan 8.290 nan 0.000 0.523 237 D N -1.302 118.972 120.400 -0.210 0.000 2.800 237 D HA -0.139 4.584 4.640 0.139 0.000 0.232 237 D C 0.255 176.470 176.300 -0.142 0.000 1.137 237 D CA 1.443 55.338 54.000 -0.175 0.000 0.718 237 D CB -1.499 39.297 40.800 -0.007 0.000 1.084 237 D HN 0.383 nan 8.370 nan 0.000 0.432 238 S N -0.962 114.550 115.700 -0.314 0.000 2.595 238 S HA 0.752 5.305 4.470 0.139 0.000 0.281 238 S C -0.180 174.154 174.600 -0.443 0.000 1.117 238 S CA -0.878 57.149 58.200 -0.288 0.000 0.873 238 S CB 1.549 64.525 63.200 -0.375 0.000 1.108 238 S HN 0.073 nan 8.310 nan 0.000 0.477 239 F N 1.175 121.035 119.950 -0.149 0.000 2.379 239 F HA 0.590 5.199 4.527 0.137 0.000 0.332 239 F C -0.468 175.075 175.800 -0.428 0.000 1.096 239 F CA -0.267 57.683 58.000 -0.084 0.000 1.105 239 F CB 0.700 39.707 39.000 0.011 0.000 1.189 239 F HN 0.440 nan 8.300 nan 0.000 0.515 240 Y N 0.556 120.958 120.300 0.170 0.000 2.396 240 Y HA 0.562 5.193 4.550 0.135 0.000 0.332 240 Y C -0.295 175.590 175.900 -0.025 0.000 1.034 240 Y CA -1.477 56.640 58.100 0.029 0.000 1.057 240 Y CB 1.724 40.181 38.460 -0.006 0.000 1.220 240 Y HN 0.670 nan 8.280 nan 0.000 0.440 241 A N 3.093 125.856 122.820 -0.096 0.000 2.302 241 A HA 0.596 4.999 4.320 0.139 0.000 0.295 241 A C -0.768 176.778 177.584 -0.063 0.000 1.235 241 A CA -0.494 51.454 52.037 -0.148 0.000 0.876 241 A CB -0.110 18.637 19.000 -0.422 0.000 1.133 241 A HN 0.523 nan 8.150 nan 0.000 0.533 242 V N 4.730 124.668 119.914 0.040 0.000 2.348 242 V HA 0.312 4.515 4.120 0.139 0.000 0.270 242 V C 0.111 176.228 176.094 0.038 0.000 1.037 242 V CA -0.198 62.129 62.300 0.045 0.000 0.872 242 V CB 0.323 32.177 31.823 0.052 0.000 1.002 242 V HN 0.998 nan 8.190 nan 0.000 0.464 243 E N 3.129 123.351 120.200 0.037 0.000 2.266 243 E HA 0.794 5.228 4.350 0.139 0.000 0.268 243 E C -0.695 175.890 176.600 -0.025 0.000 0.879 243 E CA -0.870 55.517 56.400 -0.022 0.000 0.762 243 E CB 2.392 32.083 29.700 -0.016 0.000 1.199 243 E HN 0.556 nan 8.360 nan 0.000 0.422 244 T N -0.325 114.144 114.554 -0.141 0.000 2.900 244 T HA 0.640 5.074 4.350 0.139 0.000 0.295 244 T C -0.958 173.574 174.700 -0.279 0.000 1.044 244 T CA -0.791 61.270 62.100 -0.066 0.000 0.995 244 T CB 0.664 69.525 68.868 -0.012 0.000 1.072 244 T HN 0.377 nan 8.240 nan 0.000 0.473 245 F N 0.956 120.883 119.950 -0.037 0.000 2.482 245 F HA 0.720 5.348 4.527 0.168 0.000 0.331 245 F C 0.481 176.255 175.800 -0.045 0.000 1.115 245 F CA -0.976 56.992 58.000 -0.053 0.000 0.955 245 F CB 2.050 41.001 39.000 -0.081 0.000 1.136 245 F HN 0.960 nan 8.300 nan 0.000 0.452 246 A N 2.088 124.959 122.820 0.086 0.000 2.304 246 A HA 0.728 5.131 4.320 0.139 0.000 0.323 246 A C -0.427 177.185 177.584 0.046 0.000 1.195 246 A CA -0.516 51.548 52.037 0.045 0.000 0.826 246 A CB 1.355 20.346 19.000 -0.014 0.000 1.184 246 A HN 0.673 nan 8.150 nan 0.000 0.496 247 T N -0.065 114.511 114.554 0.038 0.000 2.900 247 T HA 0.495 4.928 4.350 0.139 0.000 0.295 247 T C 1.018 175.728 174.700 0.015 0.000 1.044 247 T CA 0.345 62.452 62.100 0.012 0.000 0.995 247 T CB 1.325 70.190 68.868 -0.005 0.000 1.072 247 T HN 1.010 nan 8.240 nan 0.000 0.473 248 T N 0.590 115.133 114.554 -0.019 0.000 3.107 248 T HA 0.347 4.780 4.350 0.139 0.000 0.249 248 T C 1.155 175.838 174.700 -0.028 0.000 1.096 248 T CA 0.286 62.384 62.100 -0.004 0.000 1.012 248 T CB -0.129 68.672 68.868 -0.111 0.000 0.977 248 T HN 0.651 nan 8.240 nan 0.000 0.527 249 G N 1.989 110.758 108.800 -0.051 0.000 2.531 249 G HA2 0.359 4.403 3.960 0.139 0.000 0.253 249 G HA3 0.359 4.403 3.960 0.139 0.000 0.253 249 G C 0.730 175.621 174.900 -0.014 0.000 1.439 249 G CA -0.376 44.691 45.100 -0.056 0.000 1.056 249 G HN 0.463 nan 8.290 nan 0.000 0.555 250 K N -1.464 118.922 120.400 -0.023 0.000 2.486 250 K HA 0.306 4.710 4.320 0.139 0.000 0.194 250 K C 1.296 177.888 176.600 -0.014 0.000 1.033 250 K CA 0.769 57.051 56.287 -0.008 0.000 1.004 250 K CB 0.207 32.699 32.500 -0.014 0.000 0.798 250 K HN 1.210 nan 8.250 nan 0.000 0.495 251 G N 1.162 109.945 108.800 -0.028 0.000 2.137 251 G HA2 -0.285 3.758 3.960 0.139 0.000 0.237 251 G HA3 -0.285 3.758 3.960 0.139 0.000 0.237 251 G C -0.065 174.799 174.900 -0.059 0.000 1.002 251 G CA 0.306 45.386 45.100 -0.034 0.000 0.702 251 G HN 0.737 nan 8.290 nan 0.000 0.515 252 S N -1.308 114.350 115.700 -0.070 0.000 2.607 252 S HA 0.873 5.427 4.470 0.139 0.000 0.273 252 S C -0.628 173.911 174.600 -0.102 0.000 1.148 252 S CA -0.354 57.794 58.200 -0.086 0.000 0.833 252 S CB 2.506 65.670 63.200 -0.059 0.000 1.130 252 S HN 1.628 nan 8.310 nan 0.000 0.470 253 I N -1.236 119.265 120.570 -0.115 0.000 2.957 253 I HA 0.789 5.042 4.170 0.139 0.000 0.310 253 I C -1.004 175.061 176.117 -0.087 0.000 1.063 253 I CA -0.614 60.612 61.300 -0.123 0.000 1.033 253 I CB 1.538 39.426 38.000 -0.186 0.000 1.230 253 I HN 0.629 nan 8.210 nan 0.000 0.447 254 D N 1.391 121.744 120.400 -0.079 0.000 2.738 254 D HA 0.238 4.961 4.640 0.139 0.000 0.237 254 D C -1.324 174.944 176.300 -0.052 0.000 1.123 254 D CA -0.356 53.611 54.000 -0.056 0.000 0.856 254 D CB 2.112 42.885 40.800 -0.046 0.000 1.552 254 D HN 0.548 nan 8.370 nan 0.000 0.480 255 D N 1.245 121.621 120.400 -0.040 0.000 2.472 255 D HA 0.120 4.843 4.640 0.139 0.000 0.237 255 D C 0.143 176.427 176.300 -0.026 0.000 1.141 255 D CA 0.804 54.784 54.000 -0.032 0.000 0.875 255 D CB 0.829 41.610 40.800 -0.032 0.000 1.192 255 D HN 0.219 nan 8.370 nan 0.000 0.450 256 R N 1.866 122.356 120.500 -0.017 0.000 2.566 256 R HA 0.302 4.726 4.340 0.139 0.000 0.271 256 R C -2.792 173.516 176.300 0.013 0.000 1.071 256 R CA -1.470 54.627 56.100 -0.005 0.000 0.915 256 R CB 2.108 32.403 30.300 -0.008 0.000 1.228 256 R HN 0.200 nan 8.270 nan 0.000 0.449 257 P HA 0.178 nan 4.420 nan 0.000 0.272 257 P C -2.590 174.757 177.300 0.079 0.000 1.240 257 P CA -1.113 62.008 63.100 0.036 0.000 0.791 257 P CB 0.020 31.740 31.700 0.032 0.000 0.978 258 P HA 0.162 nan 4.420 nan 0.000 0.290 258 P C -0.510 176.798 177.300 0.013 0.000 1.276 258 P CA -0.350 62.785 63.100 0.058 0.000 0.808 258 P CB 0.558 32.296 31.700 0.062 0.000 0.966 259 C N 3.162 122.458 119.300 -0.007 0.000 2.585 259 C HA 0.331 4.874 4.460 0.139 0.000 0.406 259 C C 1.708 176.645 174.990 -0.087 0.000 1.312 259 C CA 0.657 59.599 59.018 -0.126 0.000 1.924 259 C CB -0.915 26.675 27.740 -0.251 0.000 2.578 259 C HN 0.746 nan 8.230 nan 0.000 0.580 260 S N 2.503 118.114 115.700 -0.149 0.000 2.628 260 S HA 0.224 4.778 4.470 0.139 0.000 0.246 260 S C -0.192 174.371 174.600 -0.061 0.000 1.062 260 S CA -0.081 58.130 58.200 0.018 0.000 1.028 260 S CB -0.178 63.016 63.200 -0.011 0.000 0.985 260 S HN 0.854 nan 8.310 nan 0.000 0.551 261 H N 0.599 119.371 119.070 -0.495 0.000 2.476 261 H HA 0.728 5.379 4.556 0.157 0.000 0.328 261 H C -1.305 173.590 175.328 -0.721 0.000 1.073 261 H CA -0.784 55.011 56.048 -0.422 0.000 1.229 261 H CB 0.547 30.107 29.762 -0.338 0.000 1.432 261 H HN 0.242 nan 8.280 nan 0.000 0.477 262 F N 1.318 121.067 119.950 -0.335 0.000 2.599 262 F HA 0.594 5.222 4.527 0.167 0.000 0.311 262 F C -0.612 174.922 175.800 -0.443 0.000 1.076 262 F CA -0.996 56.742 58.000 -0.437 0.000 0.937 262 F CB 1.764 40.321 39.000 -0.739 0.000 1.282 262 F HN 0.179 nan 8.300 nan 0.000 0.460 263 V N 2.652 122.645 119.914 0.132 0.000 2.789 263 V HA 0.359 4.562 4.120 0.139 0.000 0.311 263 V C -0.785 175.508 176.094 0.331 0.000 1.073 263 V CA -0.989 61.465 62.300 0.256 0.000 0.921 263 V CB 2.278 34.257 31.823 0.260 0.000 1.009 263 V HN 0.612 nan 8.190 nan 0.000 0.426 264 L N 4.046 125.489 121.223 0.365 0.000 2.540 264 L HA 0.197 4.620 4.340 0.139 0.000 0.276 264 L C 0.478 177.467 176.870 0.199 0.000 1.212 264 L CA 0.801 55.788 54.840 0.247 0.000 0.893 264 L CB 0.154 42.272 42.059 0.099 0.000 1.138 264 L HN 0.770 nan 8.230 nan 0.000 0.491 265 N N 2.718 121.545 118.700 0.212 0.000 2.458 265 N HA 0.071 4.894 4.740 0.139 0.000 0.270 265 N C 0.746 176.371 175.510 0.191 0.000 1.102 265 N CA 0.491 53.652 53.050 0.184 0.000 0.967 265 N CB 1.231 39.816 38.487 0.164 0.000 1.078 265 N HN 0.806 nan 8.380 nan 0.000 0.471 266 T N 2.308 116.961 114.554 0.166 0.000 2.652 266 T HA -0.214 4.219 4.350 0.139 0.000 0.267 266 T C 0.848 175.683 174.700 0.226 0.000 1.039 266 T CA 1.115 63.308 62.100 0.156 0.000 1.153 266 T CB -0.448 68.490 68.868 0.116 0.000 0.863 266 T HN 0.546 nan 8.240 nan 0.000 0.428 267 Y N 4.115 124.456 120.300 0.068 0.000 2.644 267 Y HA 0.309 4.940 4.550 0.135 0.000 0.354 267 Y C 0.559 176.491 175.900 0.052 0.000 1.166 267 Y CA -1.707 56.423 58.100 0.051 0.000 1.591 267 Y CB -0.745 37.737 38.460 0.036 0.000 1.346 267 Y HN 0.084 nan 8.280 nan 0.000 0.497 268 K N 3.367 123.885 120.400 0.197 0.000 2.228 268 K HA 0.106 4.509 4.320 0.139 0.000 0.284 268 K C 0.487 176.989 176.600 -0.163 0.000 1.088 268 K CA 0.368 56.655 56.287 0.000 0.000 0.941 268 K CB 0.064 32.592 32.500 0.047 0.000 1.158 268 K HN 0.646 nan 8.250 nan 0.000 0.438 269 S N 3.944 119.437 115.700 -0.345 0.000 2.575 269 S HA 0.269 4.822 4.470 0.139 0.000 0.237 269 S C 0.072 174.522 174.600 -0.250 0.000 0.975 269 S CA -0.744 57.213 58.200 -0.405 0.000 0.960 269 S CB 0.287 63.086 63.200 -0.668 0.000 0.822 269 S HN 0.411 nan 8.310 nan 0.000 0.472 270 R N 1.285 121.644 120.500 -0.236 0.000 2.807 270 R HA 0.532 4.955 4.340 0.139 0.000 0.276 270 R C -1.023 175.115 176.300 -0.270 0.000 0.979 270 R CA -0.621 55.346 56.100 -0.221 0.000 0.928 270 R CB 1.481 31.650 30.300 -0.218 0.000 1.191 270 R HN 0.239 nan 8.270 nan 0.000 0.471 271 K N 1.878 122.106 120.400 -0.287 0.000 2.156 271 K HA 0.491 4.894 4.320 0.139 0.000 0.271 271 K C -0.727 175.438 176.600 -0.725 0.000 0.995 271 K CA -0.391 55.630 56.287 -0.444 0.000 0.890 271 K CB 0.834 33.108 32.500 -0.376 0.000 1.073 271 K HN 0.406 nan 8.250 nan 0.000 0.454 272 L N 5.078 125.855 121.223 -0.743 0.000 2.334 272 L HA 0.445 4.868 4.340 0.139 0.000 0.276 272 L C -0.284 176.120 176.870 -0.777 0.000 1.014 272 L CA -0.567 53.877 54.840 -0.659 0.000 0.815 272 L CB 1.164 43.014 42.059 -0.349 0.000 1.268 272 L HN 0.775 nan 8.230 nan 0.000 0.428 273 F N -1.287 118.641 119.950 -0.037 0.000 2.581 273 F HA 0.154 4.765 4.527 0.140 0.000 0.278 273 F C 1.221 177.010 175.800 -0.018 0.000 1.000 273 F CA -0.548 57.437 58.000 -0.024 0.000 1.230 273 F CB 0.003 38.989 39.000 -0.023 0.000 1.008 273 F HN 0.428 nan 8.300 nan 0.000 0.695 274 N N 1.914 120.702 118.700 0.146 0.000 2.411 274 N HA -0.075 4.748 4.740 0.139 0.000 0.261 274 N C 1.118 176.652 175.510 0.041 0.000 1.248 274 N CA 0.250 53.348 53.050 0.079 0.000 0.885 274 N CB 1.187 39.707 38.487 0.054 0.000 1.062 274 N HN -0.054 nan 8.380 nan 0.000 0.471 275 K N 3.064 123.487 120.400 0.039 0.000 2.063 275 K HA -0.133 4.270 4.320 0.139 0.000 0.208 275 K C 1.092 177.703 176.600 0.018 0.000 1.048 275 K CA 1.739 58.042 56.287 0.027 0.000 0.928 275 K CB -0.358 32.156 32.500 0.024 0.000 0.713 275 K HN 0.631 nan 8.250 nan 0.000 0.442 276 D N 0.316 120.724 120.400 0.014 0.000 2.144 276 D HA -0.018 4.705 4.640 0.139 0.000 0.200 276 D C 1.869 178.176 176.300 0.011 0.000 0.978 276 D CA 0.948 54.952 54.000 0.007 0.000 0.833 276 D CB -0.160 40.640 40.800 0.001 0.000 0.961 276 D HN 0.206 nan 8.370 nan 0.000 0.470 277 L N 0.302 121.532 121.223 0.012 0.000 2.056 277 L HA -0.101 4.323 4.340 0.139 0.000 0.207 277 L C 2.482 179.375 176.870 0.037 0.000 1.078 277 L CA 0.710 55.559 54.840 0.014 0.000 0.749 277 L CB -0.349 41.701 42.059 -0.014 0.000 0.901 277 L HN 0.030 nan 8.230 nan 0.000 0.433 278 I N 0.502 121.084 120.570 0.020 0.000 2.226 278 I HA -0.312 3.941 4.170 0.139 0.000 0.245 278 I C 2.773 178.936 176.117 0.077 0.000 1.100 278 I CA 1.534 62.858 61.300 0.039 0.000 1.374 278 I CB -0.323 37.685 38.000 0.013 0.000 1.057 278 I HN 0.343 nan 8.210 nan 0.000 0.413 279 K N 1.126 121.557 120.400 0.051 0.000 2.103 279 K HA -0.086 4.317 4.320 0.139 0.000 0.204 279 K C 1.960 178.597 176.600 0.063 0.000 1.052 279 K CA 1.286 57.603 56.287 0.050 0.000 0.945 279 K CB -0.285 32.228 32.500 0.022 0.000 0.722 279 K HN 0.127 nan 8.250 nan 0.000 0.443 280 V N 0.978 120.921 119.914 0.048 0.000 2.307 280 V HA -0.236 3.967 4.120 0.139 0.000 0.245 280 V C 2.298 178.436 176.094 0.073 0.000 1.045 280 V CA 1.831 64.153 62.300 0.036 0.000 1.024 280 V CB -0.749 31.086 31.823 0.020 0.000 0.651 280 V HN 0.347 nan 8.190 nan 0.000 0.449 281 Y N 1.142 121.438 120.300 -0.008 0.000 2.181 281 Y HA -0.253 4.378 4.550 0.136 0.000 0.288 281 Y C 2.586 178.473 175.900 -0.021 0.000 1.146 281 Y CA 2.293 60.385 58.100 -0.014 0.000 1.164 281 Y CB -0.061 38.385 38.460 -0.024 0.000 0.982 281 Y HN 0.305 nan 8.280 nan 0.000 0.515 282 E N -0.266 119.980 120.200 0.077 0.000 2.072 282 E HA -0.216 4.218 4.350 0.139 0.000 0.191 282 E C 2.010 178.544 176.600 -0.111 0.000 0.985 282 E CA 1.405 57.793 56.400 -0.021 0.000 0.801 282 E CB -0.742 28.984 29.700 0.044 0.000 0.750 282 E HN 0.519 nan 8.360 nan 0.000 0.452 283 F N 0.405 120.248 119.950 -0.178 0.000 2.095 283 F HA -0.229 4.380 4.527 0.136 0.000 0.298 283 F C 2.182 177.791 175.800 -0.319 0.000 1.104 283 F CA 1.930 59.791 58.000 -0.233 0.000 1.232 283 F CB -0.443 38.426 39.000 -0.220 0.000 0.987 283 F HN 0.070 nan 8.300 nan 0.000 0.475 284 V N -0.734 119.083 119.914 -0.163 0.000 2.343 284 V HA -0.275 3.928 4.120 0.139 0.000 0.247 284 V C 2.364 178.197 176.094 -0.435 0.000 1.051 284 V CA 2.282 64.356 62.300 -0.377 0.000 1.036 284 V CB -1.173 30.318 31.823 -0.553 0.000 0.654 284 V HN 0.457 nan 8.190 nan 0.000 0.451 285 K N -0.052 120.067 120.400 -0.467 0.000 2.074 285 K HA -0.258 4.145 4.320 0.139 0.000 0.209 285 K C 1.839 178.232 176.600 -0.346 0.000 1.048 285 K CA 2.368 58.409 56.287 -0.410 0.000 0.926 285 K CB -0.264 31.981 32.500 -0.424 0.000 0.713 285 K HN 0.596 nan 8.250 nan 0.000 0.444 286 D N -1.086 119.075 120.400 -0.399 0.000 2.301 286 D HA 0.021 4.744 4.640 0.139 0.000 0.206 286 D C 1.361 177.380 176.300 -0.469 0.000 0.979 286 D CA 0.719 54.491 54.000 -0.381 0.000 0.874 286 D CB 0.504 41.094 40.800 -0.350 0.000 0.968 286 D HN 0.084 nan 8.370 nan 0.000 0.510 287 S N -0.754 114.542 115.700 -0.674 0.000 2.524 287 S HA 0.256 4.809 4.470 0.139 0.000 0.222 287 S C 1.792 176.126 174.600 -0.442 0.000 1.040 287 S CA -0.193 57.591 58.200 -0.694 0.000 0.915 287 S CB 1.095 63.478 63.200 -1.360 0.000 0.831 287 S HN 0.085 nan 8.310 nan 0.000 0.492 288 L N 0.622 121.609 121.223 -0.393 0.000 2.500 288 L HA 0.319 4.742 4.340 0.139 0.000 0.219 288 L C 1.764 178.516 176.870 -0.197 0.000 1.057 288 L CA 0.488 55.196 54.840 -0.220 0.000 0.854 288 L CB -0.579 41.363 42.059 -0.195 0.000 1.078 288 L HN 0.469 nan 8.230 nan 0.000 0.480 289 G N 1.369 110.023 108.800 -0.243 0.000 2.629 289 G HA2 -0.474 3.569 3.960 0.139 0.000 0.313 289 G HA3 -0.474 3.569 3.960 0.139 0.000 0.313 289 G C 0.868 175.717 174.900 -0.084 0.000 1.217 289 G CA 0.996 45.976 45.100 -0.199 0.000 0.994 289 G HN 0.342 nan 8.290 nan 0.000 0.549 290 T N -0.326 114.199 114.554 -0.048 0.000 3.107 290 T HA 0.557 4.990 4.350 0.139 0.000 0.249 290 T C 1.201 175.951 174.700 0.083 0.000 1.096 290 T CA 0.518 62.641 62.100 0.038 0.000 1.012 290 T CB -0.082 68.812 68.868 0.043 0.000 0.977 290 T HN 0.540 nan 8.240 nan 0.000 0.527 291 L N 2.365 123.641 121.223 0.088 0.000 2.416 291 L HA 0.345 4.768 4.340 0.139 0.000 0.272 291 L C -2.209 174.809 176.870 0.247 0.000 1.161 291 L CA -2.234 52.686 54.840 0.133 0.000 0.845 291 L CB 0.329 42.451 42.059 0.104 0.000 1.119 291 L HN 0.008 nan 8.230 nan 0.000 0.464 292 P HA 0.247 nan 4.420 nan 0.000 0.272 292 P C -1.061 176.466 177.300 0.378 0.000 1.230 292 P CA -0.048 63.179 63.100 0.212 0.000 0.788 292 P CB 0.617 32.342 31.700 0.041 0.000 0.949 293 F N -1.992 118.083 119.950 0.209 0.000 2.779 293 F HA 0.765 5.384 4.527 0.153 0.000 0.316 293 F C -1.076 174.814 175.800 0.150 0.000 1.164 293 F CA -1.057 57.120 58.000 0.294 0.000 0.924 293 F CB 0.792 39.977 39.000 0.309 0.000 1.348 293 F HN 0.345 nan 8.300 nan 0.000 0.467 294 S N -0.769 115.008 115.700 0.129 0.000 2.667 294 S HA 0.671 5.224 4.470 0.139 0.000 0.292 294 S C -2.735 171.967 174.600 0.169 0.000 1.126 294 S CA -1.660 56.522 58.200 -0.030 0.000 0.881 294 S CB 2.246 65.217 63.200 -0.381 0.000 1.132 294 S HN 0.423 nan 8.310 nan 0.000 0.492 295 P HA -0.023 nan 4.420 nan 0.000 0.215 295 P C 1.453 178.801 177.300 0.081 0.000 1.153 295 P CA 1.158 64.317 63.100 0.098 0.000 0.853 295 P CB 0.020 31.745 31.700 0.042 0.000 0.788 296 R N -1.187 119.324 120.500 0.019 0.000 2.103 296 R HA -0.190 4.233 4.340 0.139 0.000 0.242 296 R C 2.344 178.732 176.300 0.148 0.000 1.142 296 R CA 1.600 57.722 56.100 0.037 0.000 0.960 296 R CB -1.061 29.228 30.300 -0.019 0.000 0.858 296 R HN 0.470 nan 8.270 nan 0.000 0.439 297 H N 0.059 119.202 119.070 0.123 0.000 2.387 297 H HA -0.123 4.517 4.556 0.139 0.000 0.299 297 H C 2.105 177.579 175.328 0.244 0.000 1.099 297 H CA 1.072 57.215 56.048 0.159 0.000 1.315 297 H CB 0.017 29.916 29.762 0.227 0.000 1.380 297 H HN 0.156 nan 8.280 nan 0.000 0.513 298 L N 0.124 121.538 121.223 0.318 0.000 2.209 298 L HA -0.106 4.318 4.340 0.139 0.000 0.207 298 L C 1.587 178.519 176.870 0.103 0.000 1.094 298 L CA 0.511 55.457 54.840 0.177 0.000 0.790 298 L CB -0.076 42.007 42.059 0.041 0.000 0.932 298 L HN 0.220 nan 8.230 nan 0.000 0.447 299 D N -0.604 119.855 120.400 0.099 0.000 2.219 299 D HA -0.212 4.511 4.640 0.139 0.000 0.205 299 D C 1.821 178.145 176.300 0.041 0.000 0.970 299 D CA 0.879 54.907 54.000 0.045 0.000 0.851 299 D CB -0.122 40.703 40.800 0.042 0.000 0.943 299 D HN 0.298 nan 8.370 nan 0.000 0.488 300 Y N 0.026 120.284 120.300 -0.071 0.000 2.256 300 Y HA -0.277 4.357 4.550 0.139 0.000 0.288 300 Y C 1.280 177.013 175.900 -0.278 0.000 1.155 300 Y CA 1.483 59.464 58.100 -0.198 0.000 1.203 300 Y CB -0.304 37.978 38.460 -0.295 0.000 0.980 300 Y HN -0.003 nan 8.280 nan 0.000 0.530 301 Y N 0.053 120.300 120.300 -0.088 0.000 2.523 301 Y HA 0.259 4.891 4.550 0.137 0.000 0.279 301 Y C 1.801 177.559 175.900 -0.237 0.000 1.139 301 Y CA 0.334 58.302 58.100 -0.219 0.000 1.296 301 Y CB -0.198 38.095 38.460 -0.279 0.000 1.045 301 Y HN 0.150 nan 8.280 nan 0.000 0.538 302 G N 0.959 109.717 108.800 -0.071 0.000 2.333 302 G HA2 -0.275 3.768 3.960 0.139 0.000 0.296 302 G HA3 -0.275 3.768 3.960 0.139 0.000 0.296 302 G C 0.766 175.609 174.900 -0.094 0.000 1.059 302 G CA 0.493 45.544 45.100 -0.081 0.000 1.050 302 G HN 0.441 nan 8.290 nan 0.000 0.508 303 L N -1.468 119.673 121.223 -0.135 0.000 2.023 303 L HA 0.069 4.492 4.340 0.139 0.000 0.205 303 L C 1.322 178.136 176.870 -0.093 0.000 1.073 303 L CA 1.298 56.036 54.840 -0.170 0.000 0.745 303 L CB -0.179 41.723 42.059 -0.262 0.000 0.900 303 L HN 0.270 nan 8.230 nan 0.000 0.435 304 V N 0.109 119.980 119.914 -0.072 0.000 2.495 304 V HA 0.187 4.391 4.120 0.139 0.000 0.298 304 V C 0.065 176.138 176.094 -0.035 0.000 1.031 304 V CA -1.102 61.171 62.300 -0.045 0.000 0.871 304 V CB 1.681 33.482 31.823 -0.037 0.000 0.988 304 V HN 0.116 nan 8.190 nan 0.000 0.432 305 K N 2.786 123.170 120.400 -0.027 0.000 2.472 305 K HA 0.334 4.737 4.320 0.139 0.000 0.280 305 K C 1.214 177.804 176.600 -0.017 0.000 1.028 305 K CA 1.236 57.510 56.287 -0.021 0.000 1.045 305 K CB 0.075 32.565 32.500 -0.017 0.000 0.902 305 K HN 1.157 nan 8.250 nan 0.000 0.478 306 G N 2.260 111.050 108.800 -0.016 0.000 2.199 306 G HA2 -0.194 3.849 3.960 0.139 0.000 0.254 306 G HA3 -0.194 3.849 3.960 0.139 0.000 0.254 306 G C 0.441 175.334 174.900 -0.011 0.000 0.982 306 G CA -0.015 45.078 45.100 -0.011 0.000 0.632 306 G HN 1.490 nan 8.290 nan 0.000 0.529 307 G N -1.841 106.950 108.800 -0.015 0.000 2.539 307 G HA2 0.415 4.458 3.960 0.139 0.000 0.686 307 G HA3 0.415 4.458 3.960 0.139 0.000 0.686 307 G C 0.603 175.493 174.900 -0.017 0.000 1.258 307 G CA 0.798 45.890 45.100 -0.013 0.000 0.846 307 G HN 1.863 nan 8.290 nan 0.000 0.647 308 S N -0.294 115.396 115.700 -0.017 0.000 2.535 308 S HA 0.196 4.749 4.470 0.139 0.000 0.214 308 S C 2.243 176.825 174.600 -0.030 0.000 0.980 308 S CA 1.185 59.370 58.200 -0.024 0.000 0.907 308 S CB 0.283 63.469 63.200 -0.024 0.000 0.790 308 S HN 1.597 nan 8.310 nan 0.000 0.510 309 L N 2.280 123.490 121.223 -0.021 0.000 1.990 309 L HA -0.075 4.348 4.340 0.139 0.000 0.213 309 L C 2.277 179.123 176.870 -0.040 0.000 1.072 309 L CA 1.915 56.738 54.840 -0.029 0.000 0.755 309 L CB -0.616 41.442 42.059 -0.001 0.000 0.889 309 L HN 0.182 nan 8.230 nan 0.000 0.432 310 K N -0.928 119.459 120.400 -0.022 0.000 2.057 310 K HA -0.121 4.282 4.320 0.139 0.000 0.207 310 K C 2.090 178.673 176.600 -0.029 0.000 1.049 310 K CA 1.613 57.890 56.287 -0.017 0.000 0.931 310 K CB -0.323 32.173 32.500 -0.007 0.000 0.714 310 K HN 0.362 nan 8.250 nan 0.000 0.440 311 S N 0.975 116.656 115.700 -0.032 0.000 2.368 311 S HA -0.111 4.442 4.470 0.139 0.000 0.225 311 S C 2.184 176.749 174.600 -0.058 0.000 1.030 311 S CA 1.186 59.367 58.200 -0.031 0.000 0.999 311 S CB -0.246 62.942 63.200 -0.020 0.000 0.844 311 S HN 0.046 nan 8.310 nan 0.000 0.459 312 V N 3.074 122.918 119.914 -0.116 0.000 2.295 312 V HA -0.195 4.009 4.120 0.139 0.000 0.246 312 V C 2.156 178.072 176.094 -0.297 0.000 1.049 312 V CA 1.649 63.788 62.300 -0.269 0.000 1.024 312 V CB -0.818 30.706 31.823 -0.499 0.000 0.648 312 V HN 0.429 nan 8.190 nan 0.000 0.447 313 N N 0.021 118.614 118.700 -0.178 0.000 2.120 313 N HA -0.135 4.688 4.740 0.139 0.000 0.188 313 N C 1.668 177.172 175.510 -0.009 0.000 1.024 313 N CA 1.272 54.298 53.050 -0.040 0.000 0.852 313 N CB -0.514 37.982 38.487 0.015 0.000 1.003 313 N HN 0.363 nan 8.380 nan 0.000 0.424 314 L N 1.210 122.421 121.223 -0.019 0.000 2.056 314 L HA 0.024 4.447 4.340 0.139 0.000 0.207 314 L C 2.059 178.925 176.870 -0.007 0.000 1.078 314 L CA 1.097 55.933 54.840 -0.006 0.000 0.749 314 L CB -0.497 41.559 42.059 -0.006 0.000 0.901 314 L HN 0.113 nan 8.230 nan 0.000 0.433 315 L N -1.379 119.837 121.223 -0.012 0.000 2.083 315 L HA -0.223 4.200 4.340 0.139 0.000 0.209 315 L C 2.293 179.182 176.870 0.033 0.000 1.083 315 L CA 1.676 56.522 54.840 0.009 0.000 0.752 315 L CB -0.896 41.194 42.059 0.052 0.000 0.899 315 L HN 0.297 nan 8.230 nan 0.000 0.433 316 T N -0.614 113.965 114.554 0.040 0.000 2.737 316 T HA -0.231 4.203 4.350 0.139 0.000 0.265 316 T C 1.885 176.622 174.700 0.060 0.000 1.038 316 T CA 1.204 63.365 62.100 0.101 0.000 1.144 316 T CB -0.159 68.845 68.868 0.227 0.000 0.866 316 T HN 0.233 nan 8.240 nan 0.000 0.434 317 M N 0.514 120.139 119.600 0.043 0.000 2.108 317 M HA -0.134 4.429 4.480 0.139 0.000 0.257 317 M C 1.990 178.292 176.300 0.003 0.000 1.071 317 M CA 1.822 57.135 55.300 0.021 0.000 1.093 317 M CB -0.294 32.316 32.600 0.016 0.000 1.345 317 M HN 0.280 nan 8.290 nan 0.000 0.403 318 M N -1.402 118.194 119.600 -0.007 0.000 2.562 318 M HA 0.059 4.622 4.480 0.139 0.000 0.257 318 M C 1.210 177.486 176.300 -0.041 0.000 1.099 318 M CA 0.967 56.248 55.300 -0.032 0.000 1.099 318 M CB 0.050 32.618 32.600 -0.053 0.000 1.427 318 M HN 0.604 nan 8.290 nan 0.000 0.489 319 G N 0.485 109.277 108.800 -0.014 0.000 2.141 319 G HA2 -0.234 3.809 3.960 0.139 0.000 0.242 319 G HA3 -0.234 3.809 3.960 0.139 0.000 0.242 319 G C 0.591 175.492 174.900 0.002 0.000 0.982 319 G CA -0.055 45.038 45.100 -0.012 0.000 0.662 319 G HN 0.446 nan 8.290 nan 0.000 0.527 320 L N -0.658 120.576 121.223 0.018 0.000 2.341 320 L HA 0.393 4.816 4.340 0.139 0.000 0.214 320 L C 1.302 178.307 176.870 0.224 0.000 1.115 320 L CA 0.639 55.527 54.840 0.079 0.000 0.820 320 L CB -0.022 42.021 42.059 -0.027 0.000 0.944 320 L HN 0.226 nan 8.230 nan 0.000 0.452 321 L N -0.947 120.389 121.223 0.189 0.000 2.342 321 L HA 0.409 4.832 4.340 0.139 0.000 0.271 321 L C -0.400 176.574 176.870 0.174 0.000 1.008 321 L CA -0.483 54.498 54.840 0.236 0.000 0.818 321 L CB 2.052 44.274 42.059 0.271 0.000 1.296 321 L HN -0.209 nan 8.230 nan 0.000 0.427 322 T N 3.202 117.844 114.554 0.147 0.000 2.744 322 T HA 0.357 4.791 4.350 0.139 0.000 0.291 322 T C -2.471 172.159 174.700 -0.117 0.000 0.957 322 T CA -1.164 60.927 62.100 -0.015 0.000 1.002 322 T CB 1.219 70.057 68.868 -0.050 0.000 0.919 322 T HN 0.331 nan 8.240 nan 0.000 0.468 323 P HA 0.315 nan 4.420 nan 0.000 0.282 323 P C -1.402 175.485 177.300 -0.688 0.000 1.249 323 P CA -0.644 62.193 63.100 -0.439 0.000 0.806 323 P CB 0.690 32.227 31.700 -0.270 0.000 0.984 324 Y N 2.344 122.394 120.300 -0.416 0.000 2.705 324 Y HA 0.294 4.857 4.550 0.022 0.000 0.355 324 Y C -1.955 173.752 175.900 -0.321 0.000 1.039 324 Y CA -2.143 55.760 58.100 -0.329 0.000 1.233 324 Y CB 1.206 39.393 38.460 -0.455 0.000 1.103 324 Y HN 0.289 nan 8.280 nan 0.000 0.624 325 P HA 0.181 nan 4.420 nan 0.000 0.274 325 P C -2.703 174.599 177.300 0.003 0.000 1.256 325 P CA -1.902 61.143 63.100 -0.093 0.000 0.795 325 P CB 0.557 32.210 31.700 -0.079 0.000 1.038 326 P HA 0.087 nan 4.420 nan 0.000 0.264 326 P C -0.621 176.676 177.300 -0.006 0.000 1.183 326 P CA 0.922 64.053 63.100 0.052 0.000 0.763 326 P CB 0.110 31.893 31.700 0.139 0.000 0.807 327 L N 4.061 125.242 121.223 -0.069 0.000 2.325 327 L HA 0.412 4.836 4.340 0.139 0.000 0.281 327 L C 0.404 177.190 176.870 -0.140 0.000 1.004 327 L CA -0.259 54.509 54.840 -0.119 0.000 0.823 327 L CB 1.260 43.202 42.059 -0.196 0.000 1.236 327 L HN 0.301 nan 8.230 nan 0.000 0.415 328 N N 1.822 120.455 118.700 -0.112 0.000 2.342 328 N HA 0.212 5.035 4.740 0.139 0.000 0.293 328 N C -0.935 174.507 175.510 -0.113 0.000 1.026 328 N CA -0.634 52.350 53.050 -0.109 0.000 0.857 328 N CB 2.562 40.998 38.487 -0.084 0.000 1.256 328 N HN 0.599 nan 8.380 nan 0.000 0.484 329 D N 1.321 121.649 120.400 -0.119 0.000 2.348 329 D HA 0.185 4.908 4.640 0.139 0.000 0.272 329 D C 0.377 176.624 176.300 -0.088 0.000 1.237 329 D CA -0.272 53.666 54.000 -0.102 0.000 1.042 329 D CB 0.724 41.463 40.800 -0.102 0.000 1.117 329 D HN 0.444 nan 8.370 nan 0.000 0.548 330 I N -0.891 119.629 120.570 -0.083 0.000 2.634 330 I HA 0.182 4.435 4.170 0.139 0.000 0.284 330 I C -0.136 175.926 176.117 -0.092 0.000 1.124 330 I CA -0.756 60.498 61.300 -0.077 0.000 1.417 330 I CB 0.361 38.321 38.000 -0.067 0.000 1.396 330 I HN 0.001 nan 8.210 nan 0.000 0.571 331 D N 4.404 124.756 120.400 -0.080 0.000 2.533 331 D HA 0.274 4.997 4.640 0.139 0.000 0.236 331 D C 1.157 177.394 176.300 -0.106 0.000 1.137 331 D CA 1.771 55.720 54.000 -0.084 0.000 0.867 331 D CB 0.868 41.629 40.800 -0.064 0.000 1.170 331 D HN 0.996 nan 8.370 nan 0.000 0.474 332 G N 1.146 109.875 108.800 -0.118 0.000 2.241 332 G HA2 -0.310 3.733 3.960 0.139 0.000 0.244 332 G HA3 -0.310 3.733 3.960 0.139 0.000 0.244 332 G C 0.800 175.570 174.900 -0.217 0.000 0.998 332 G CA 0.233 45.243 45.100 -0.150 0.000 0.621 332 G HN 0.926 nan 8.290 nan 0.000 0.519 333 C N 0.677 119.849 119.300 -0.213 0.000 2.553 333 C HA 0.852 5.395 4.460 0.139 0.000 0.345 333 C C 0.357 175.234 174.990 -0.187 0.000 1.369 333 C CA -1.041 57.827 59.018 -0.249 0.000 2.447 333 C CB 1.304 28.924 27.740 -0.201 0.000 2.358 333 C HN 0.450 nan 8.230 nan 0.000 0.676 334 K N 1.272 121.568 120.400 -0.174 0.000 2.316 334 K HA 0.732 5.135 4.320 0.139 0.000 0.251 334 K C -1.263 175.292 176.600 -0.076 0.000 0.934 334 K CA -0.393 55.824 56.287 -0.115 0.000 0.802 334 K CB 1.998 34.434 32.500 -0.105 0.000 1.171 334 K HN 0.668 nan 8.250 nan 0.000 0.426 335 V N 1.043 120.924 119.914 -0.055 0.000 2.656 335 V HA 0.684 4.887 4.120 0.139 0.000 0.307 335 V C -0.429 175.655 176.094 -0.017 0.000 1.051 335 V CA -1.035 61.259 62.300 -0.011 0.000 0.893 335 V CB 1.732 33.564 31.823 0.015 0.000 0.999 335 V HN 0.905 nan 8.190 nan 0.000 0.426 336 A N 3.631 126.446 122.820 -0.008 0.000 2.354 336 A HA 0.931 5.334 4.320 0.139 0.000 0.321 336 A C -0.806 176.697 177.584 -0.136 0.000 1.125 336 A CA -0.636 51.357 52.037 -0.074 0.000 0.799 336 A CB 2.075 21.056 19.000 -0.031 0.000 1.293 336 A HN 0.807 nan 8.150 nan 0.000 0.452 337 Q N 0.750 120.352 119.800 -0.331 0.000 2.284 337 Q HA 0.624 5.047 4.340 0.139 0.000 0.269 337 Q C -2.276 173.339 176.000 -0.641 0.000 1.026 337 Q CA -0.322 55.153 55.803 -0.546 0.000 0.831 337 Q CB 1.547 29.805 28.738 -0.800 0.000 1.322 337 Q HN 0.641 nan 8.270 nan 0.000 0.419 338 F N 1.173 120.906 119.950 -0.362 0.000 2.576 338 F HA 0.547 5.158 4.527 0.140 0.000 0.313 338 F C -0.327 175.314 175.800 -0.264 0.000 1.078 338 F CA -0.599 57.224 58.000 -0.295 0.000 0.921 338 F CB 2.410 41.282 39.000 -0.213 0.000 1.232 338 F HN 0.555 nan 8.300 nan 0.000 0.459 339 E N 1.694 121.860 120.200 -0.057 0.000 2.321 339 E HA 0.349 4.783 4.350 0.139 0.000 0.281 339 E C -1.980 174.562 176.600 -0.097 0.000 0.910 339 E CA -0.674 55.694 56.400 -0.054 0.000 0.770 339 E CB 1.360 31.032 29.700 -0.047 0.000 1.225 339 E HN 0.614 nan 8.360 nan 0.000 0.417 340 H N 1.463 120.602 119.070 0.115 0.000 2.768 340 H HA 0.381 5.022 4.556 0.140 0.000 0.371 340 H C -0.835 174.516 175.328 0.039 0.000 1.151 340 H CA -0.541 55.550 56.048 0.071 0.000 1.165 340 H CB 2.342 32.145 29.762 0.069 0.000 1.722 340 H HN 0.418 nan 8.280 nan 0.000 0.543 341 T N 2.391 117.049 114.554 0.173 0.000 2.845 341 T HA 0.409 4.842 4.350 0.139 0.000 0.288 341 T C 0.011 174.818 174.700 0.178 0.000 0.980 341 T CA -0.520 61.667 62.100 0.146 0.000 1.071 341 T CB 0.659 69.586 68.868 0.098 0.000 0.941 341 T HN 0.161 nan 8.240 nan 0.000 0.487 342 V N 3.544 123.594 119.914 0.226 0.000 2.588 342 V HA 0.365 4.568 4.120 0.139 0.000 0.304 342 V C -1.138 175.113 176.094 0.262 0.000 1.042 342 V CA -1.107 61.318 62.300 0.209 0.000 0.877 342 V CB 1.707 33.617 31.823 0.146 0.000 0.996 342 V HN 0.813 nan 8.190 nan 0.000 0.425 343 Y N 5.219 125.542 120.300 0.039 0.000 2.320 343 Y HA 0.727 5.359 4.550 0.137 0.000 0.334 343 Y C -0.709 175.129 175.900 -0.103 0.000 1.055 343 Y CA -0.926 57.046 58.100 -0.213 0.000 1.143 343 Y CB 1.548 39.793 38.460 -0.359 0.000 1.193 343 Y HN 0.598 nan 8.280 nan 0.000 0.477 344 L N 6.785 127.553 121.223 -0.758 0.000 2.376 344 L HA 0.684 5.107 4.340 0.139 0.000 0.275 344 L C -0.788 175.654 176.870 -0.713 0.000 0.987 344 L CA -0.037 54.503 54.840 -0.499 0.000 0.828 344 L CB 1.307 43.276 42.059 -0.151 0.000 1.249 344 L HN 0.736 nan 8.230 nan 0.000 0.409 345 S N 1.855 117.261 115.700 -0.489 0.000 2.911 345 S HA 0.510 5.063 4.470 0.139 0.000 0.319 345 S C 0.422 174.903 174.600 -0.199 0.000 1.154 345 S CA -0.652 57.357 58.200 -0.319 0.000 0.857 345 S CB 1.027 64.099 63.200 -0.213 0.000 1.279 345 S HN 0.615 nan 8.310 nan 0.000 0.593 346 E N -0.339 119.719 120.200 -0.237 0.000 2.435 346 E HA 0.015 4.448 4.350 0.139 0.000 0.195 346 E C 1.078 177.588 176.600 -0.151 0.000 1.029 346 E CA 0.422 56.706 56.400 -0.194 0.000 0.865 346 E CB -0.255 29.326 29.700 -0.199 0.000 0.833 346 E HN 0.658 nan 8.360 nan 0.000 0.510 347 H N -0.382 118.701 119.070 0.021 0.000 2.495 347 H HA 0.101 4.740 4.556 0.139 0.000 0.287 347 H C 1.011 176.342 175.328 0.006 0.000 1.033 347 H CA 0.352 56.434 56.048 0.057 0.000 1.307 347 H CB 0.495 30.240 29.762 -0.029 0.000 1.401 347 H HN 0.172 nan 8.280 nan 0.000 0.555 348 G N -0.436 108.400 108.800 0.060 0.000 2.357 348 G HA2 0.022 4.065 3.960 0.139 0.000 0.289 348 G HA3 0.022 4.065 3.960 0.139 0.000 0.289 348 G C -1.707 173.193 174.900 -0.001 0.000 1.302 348 G CA -1.040 44.081 45.100 0.036 0.000 0.936 348 G HN 0.110 nan 8.290 nan 0.000 0.513 349 K N 0.334 120.765 120.400 0.053 0.000 2.358 349 K HA 0.574 4.977 4.320 0.139 0.000 0.260 349 K C -0.906 175.776 176.600 0.138 0.000 0.956 349 K CA -0.532 55.791 56.287 0.060 0.000 0.834 349 K CB 1.586 34.128 32.500 0.069 0.000 1.102 349 K HN 0.572 nan 8.250 nan 0.000 0.431 350 E N 3.845 124.115 120.200 0.116 0.000 2.191 350 E HA 0.216 4.649 4.350 0.139 0.000 0.263 350 E C -1.276 175.398 176.600 0.124 0.000 0.881 350 E CA -0.871 55.605 56.400 0.126 0.000 0.757 350 E CB 1.515 31.282 29.700 0.110 0.000 1.147 350 E HN 0.293 nan 8.360 nan 0.000 0.414 351 V N 7.163 127.139 119.914 0.102 0.000 2.356 351 V HA 0.076 4.280 4.120 0.139 0.000 0.258 351 V C 1.168 177.247 176.094 -0.025 0.000 1.065 351 V CA 0.004 62.318 62.300 0.023 0.000 0.935 351 V CB 0.453 32.245 31.823 -0.050 0.000 1.061 351 V HN 0.847 nan 8.190 nan 0.000 0.484 352 L N 3.571 124.801 121.223 0.012 0.000 2.131 352 L HA -0.044 4.379 4.340 0.139 0.000 0.206 352 L C 2.430 179.258 176.870 -0.070 0.000 1.087 352 L CA 1.569 56.410 54.840 0.001 0.000 0.767 352 L CB -0.332 41.768 42.059 0.068 0.000 0.917 352 L HN 0.832 nan 8.230 nan 0.000 0.441 353 T N -3.167 111.326 114.554 -0.102 0.000 3.107 353 T HA 0.068 4.501 4.350 0.139 0.000 0.249 353 T C 0.917 175.486 174.700 -0.219 0.000 1.096 353 T CA -0.455 61.574 62.100 -0.118 0.000 1.012 353 T CB -0.180 68.650 68.868 -0.063 0.000 0.977 353 T HN -0.038 nan 8.240 nan 0.000 0.527 354 R N 1.481 121.729 120.500 -0.419 0.000 2.638 354 R HA 0.465 4.888 4.340 0.139 0.000 0.268 354 R C 0.503 176.684 176.300 -0.200 0.000 1.006 354 R CA 0.816 56.641 56.100 -0.458 0.000 1.088 354 R CB -0.270 29.826 30.300 -0.339 0.000 0.950 354 R HN 0.434 nan 8.270 nan 0.000 0.419 355 G N 1.077 109.784 108.800 -0.156 0.000 2.975 355 G HA2 0.166 4.210 3.960 0.139 0.000 0.291 355 G HA3 0.166 4.210 3.960 0.139 0.000 0.291 355 G C -0.696 174.232 174.900 0.047 0.000 1.334 355 G CA -0.477 44.628 45.100 0.007 0.000 0.843 355 G HN 0.567 nan 8.290 nan 0.000 0.548 356 D N -0.178 120.298 120.400 0.128 0.000 2.347 356 D HA -0.002 4.721 4.640 0.139 0.000 0.215 356 D C 1.611 177.897 176.300 -0.023 0.000 0.976 356 D CA 1.222 55.220 54.000 -0.003 0.000 0.884 356 D CB 0.328 41.054 40.800 -0.122 0.000 0.915 356 D HN 0.479 nan 8.370 nan 0.000 0.526 357 D N -0.814 119.610 120.400 0.040 0.000 2.369 357 D HA -0.047 4.676 4.640 0.139 0.000 0.231 357 D C 0.923 177.363 176.300 0.234 0.000 0.967 357 D CA 0.579 54.639 54.000 0.100 0.000 0.905 357 D CB -0.146 40.751 40.800 0.162 0.000 1.044 357 D HN 0.367 nan 8.370 nan 0.000 0.487 358 Y N 0.000 120.379 120.300 0.132 0.000 2.660 358 Y HA 0.000 4.633 4.550 0.139 0.000 0.201 358 Y CA 0.000 58.204 58.100 0.174 0.000 1.940 358 Y CB 0.000 38.613 38.460 0.256 0.000 1.050 358 Y HN 0.000 nan 8.280 nan 0.000 0.758