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 1bw9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIDSALNWDG EMTVTRFDSM TGAHFVIRLD STQLGPAAGG TRAAQYSNLA DATA SEQUENCE DALTDAGKLA GAMTLKMAVS NLPMGGGKSV IALPAPRHSI DPSTWARILR DATA SEQUENCE IHAENIDKLS GNYWTGPDVN TNSADMDTLN DTTEFVFGRS LERGGAGSSA DATA SEQUENCE FTTAVGVFEA MKATVAHRGL GSLDGLTVLV QGLGAVGGSL ASLAAEAGAQ DATA SEQUENCE LLVADTDTER VAHAVALGHT AVALEDVLST PCDVFAPCAM GGVITTEVAR DATA SEQUENCE TLDCSVVAGA ANNVIADEAA SDILHARGIL YAPDFVANAG GAIHLVGREV DATA SEQUENCE LGWSESVVHE RAVAIGDTLN QVFEISDNDG VTPDEAARTL AGRRAREAST VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.580 174.600 -0.034 0.000 1.055 1 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 2 I N 1.519 122.064 120.570 -0.042 0.000 2.226 2 I HA -0.123 4.047 4.170 0.000 0.000 0.245 2 I C 1.952 178.053 176.117 -0.026 0.000 1.100 2 I CA 1.726 62.997 61.300 -0.047 0.000 1.374 2 I CB -1.597 36.371 38.000 -0.053 0.000 1.057 2 I HN 0.716 nan 8.210 nan 0.000 0.413 3 D N 1.109 121.500 120.400 -0.016 0.000 2.106 3 D HA -0.172 4.468 4.640 0.000 0.000 0.191 3 D C 2.386 178.691 176.300 0.008 0.000 0.997 3 D CA 2.077 56.075 54.000 -0.002 0.000 0.834 3 D CB -0.298 40.501 40.800 -0.002 0.000 0.956 3 D HN 0.372 nan 8.370 nan 0.000 0.448 4 S N 0.525 116.228 115.700 0.005 0.000 2.382 4 S HA -0.115 4.355 4.470 0.000 0.000 0.228 4 S C 2.156 176.771 174.600 0.026 0.000 1.027 4 S CA 1.373 59.583 58.200 0.017 0.000 0.991 4 S CB -0.472 62.735 63.200 0.012 0.000 0.823 4 S HN 0.277 nan 8.310 nan 0.000 0.469 5 A N 1.862 124.682 122.820 0.001 0.000 1.972 5 A HA 0.206 4.526 4.320 0.000 0.000 0.219 5 A C 2.247 179.843 177.584 0.021 0.000 1.169 5 A CA 1.224 53.250 52.037 -0.018 0.000 0.635 5 A CB -0.755 18.203 19.000 -0.071 0.000 0.810 5 A HN 0.571 nan 8.150 nan 0.000 0.446 6 L N -0.262 120.980 121.223 0.032 0.000 2.478 6 L HA -0.005 4.335 4.340 0.000 0.000 0.223 6 L C 1.125 178.064 176.870 0.115 0.000 1.140 6 L CA 0.233 55.114 54.840 0.068 0.000 0.842 6 L CB -0.397 41.684 42.059 0.037 0.000 0.953 6 L HN 0.376 nan 8.230 nan 0.000 0.452 7 N N 0.130 118.894 118.700 0.106 0.000 3.259 7 N HA -0.025 4.715 4.740 0.000 0.000 0.308 7 N C -1.054 174.559 175.510 0.172 0.000 1.334 7 N CA -0.161 52.949 53.050 0.101 0.000 1.202 7 N CB 0.112 38.637 38.487 0.063 0.000 1.485 7 N HN 0.161 nan 8.380 nan 0.000 0.549 8 W N 1.794 123.084 121.300 -0.017 0.000 2.606 8 W HA 0.256 4.916 4.660 0.001 0.000 0.332 8 W C 0.550 177.060 176.519 -0.016 0.000 1.052 8 W CA -0.951 56.384 57.345 -0.017 0.000 1.223 8 W CB 0.879 30.327 29.460 -0.021 0.000 1.383 8 W HN 0.195 nan 8.180 nan 0.000 0.524 9 D N 2.093 122.111 120.400 -0.636 0.000 2.328 9 D HA 0.159 4.799 4.640 0.000 0.000 0.221 9 D C 0.936 176.683 176.300 -0.922 0.000 1.072 9 D CA -0.134 53.507 54.000 -0.598 0.000 0.850 9 D CB -0.466 40.118 40.800 -0.360 0.000 0.922 9 D HN 0.365 nan 8.370 nan 0.000 0.516 10 G N 0.288 107.917 108.800 -1.951 0.000 2.684 10 G HA2 0.040 4.000 3.960 0.000 0.000 0.255 10 G HA3 0.040 4.000 3.960 0.000 0.000 0.255 10 G C 0.564 175.060 174.900 -0.673 0.000 1.219 10 G CA -0.503 43.500 45.100 -1.829 0.000 0.901 10 G HN 0.095 nan 8.290 nan 0.000 0.548 11 E N -1.127 118.893 120.200 -0.299 0.000 2.152 11 E HA 0.060 4.410 4.350 0.000 0.000 0.192 11 E C 0.834 177.435 176.600 0.002 0.000 0.983 11 E CA 0.681 57.017 56.400 -0.107 0.000 0.818 11 E CB 0.146 29.821 29.700 -0.042 0.000 0.758 11 E HN 0.413 nan 8.360 nan 0.000 0.467 12 M N -0.405 119.275 119.600 0.133 0.000 2.523 12 M HA 0.156 4.636 4.480 0.000 0.000 0.287 12 M C -1.876 174.579 176.300 0.258 0.000 1.160 12 M CA -0.179 55.217 55.300 0.159 0.000 0.902 12 M CB 2.488 35.130 32.600 0.071 0.000 1.752 12 M HN -0.274 nan 8.290 nan 0.000 0.504 13 T N 2.948 117.603 114.554 0.169 0.000 2.812 13 T HA 0.654 5.004 4.350 0.000 0.000 0.282 13 T C -1.251 173.461 174.700 0.021 0.000 0.990 13 T CA -0.478 61.667 62.100 0.075 0.000 0.960 13 T CB 1.681 70.591 68.868 0.070 0.000 0.948 13 T HN 0.430 nan 8.240 nan 0.000 0.438 14 V N 4.387 124.290 119.914 -0.018 0.000 2.459 14 V HA 0.767 4.887 4.120 0.000 0.000 0.295 14 V C 0.284 176.388 176.094 0.015 0.000 1.029 14 V CA -0.614 61.682 62.300 -0.007 0.000 0.874 14 V CB 1.772 33.579 31.823 -0.027 0.000 0.985 14 V HN 1.125 nan 8.190 nan 0.000 0.438 15 T N 2.710 117.291 114.554 0.045 0.000 2.896 15 T HA 0.859 5.209 4.350 0.000 0.000 0.297 15 T C -0.767 174.012 174.700 0.131 0.000 1.108 15 T CA -0.974 61.184 62.100 0.098 0.000 1.004 15 T CB 2.640 71.560 68.868 0.087 0.000 1.159 15 T HN 0.703 nan 8.240 nan 0.000 0.499 16 R N 0.508 121.147 120.500 0.232 0.000 2.634 16 R HA 0.615 4.956 4.340 0.000 0.000 0.263 16 R C -2.293 174.250 176.300 0.405 0.000 1.060 16 R CA -0.891 55.345 56.100 0.227 0.000 0.898 16 R CB 1.866 32.191 30.300 0.042 0.000 1.253 16 R HN 0.692 nan 8.270 nan 0.000 0.461 17 F N 2.580 122.590 119.950 0.101 0.000 2.529 17 F HA 0.402 4.929 4.527 -0.000 0.000 0.320 17 F C -1.285 174.512 175.800 -0.005 0.000 1.118 17 F CA -1.046 56.913 58.000 -0.067 0.000 0.915 17 F CB 1.858 40.747 39.000 -0.185 0.000 1.161 17 F HN 0.550 nan 8.300 nan 0.000 0.445 18 D N 3.726 123.712 120.400 -0.690 0.000 2.472 18 D HA 0.186 4.826 4.640 0.000 0.000 0.234 18 D C 0.810 176.496 176.300 -1.022 0.000 1.088 18 D CA 0.043 53.682 54.000 -0.602 0.000 0.882 18 D CB 1.535 42.279 40.800 -0.093 0.000 1.037 18 D HN 0.524 nan 8.370 nan 0.000 0.520 19 S N 3.728 118.760 115.700 -1.113 0.000 2.374 19 S HA -0.247 4.223 4.470 0.000 0.000 0.227 19 S C 1.894 176.334 174.600 -0.267 0.000 1.037 19 S CA 1.286 59.096 58.200 -0.651 0.000 1.024 19 S CB -0.241 62.847 63.200 -0.186 0.000 0.861 19 S HN 0.726 nan 8.310 nan 0.000 0.456 20 M N 0.812 120.285 119.600 -0.211 0.000 2.108 20 M HA -0.129 4.351 4.480 0.000 0.000 0.261 20 M C 2.019 178.274 176.300 -0.075 0.000 1.066 20 M CA 2.166 57.404 55.300 -0.103 0.000 1.107 20 M CB -0.474 32.078 32.600 -0.080 0.000 1.356 20 M HN 0.651 nan 8.290 nan 0.000 0.406 21 T N -4.265 110.229 114.554 -0.100 0.000 3.037 21 T HA 0.323 4.673 4.350 0.000 0.000 0.251 21 T C 1.340 176.016 174.700 -0.041 0.000 1.079 21 T CA 0.605 62.680 62.100 -0.041 0.000 1.067 21 T CB 0.254 69.118 68.868 -0.006 0.000 0.948 21 T HN 0.625 nan 8.240 nan 0.000 0.496 22 G N 1.483 110.217 108.800 -0.110 0.000 2.148 22 G HA2 -0.048 3.912 3.960 0.000 0.000 0.254 22 G HA3 -0.048 3.912 3.960 0.000 0.000 0.254 22 G C 0.262 175.183 174.900 0.035 0.000 0.981 22 G CA -0.001 45.112 45.100 0.021 0.000 0.670 22 G HN 1.180 nan 8.290 nan 0.000 0.528 23 A N 0.245 122.995 122.820 -0.117 0.000 2.302 23 A HA 0.732 5.052 4.320 0.000 0.000 0.285 23 A C 0.147 177.540 177.584 -0.318 0.000 1.105 23 A CA -0.391 51.522 52.037 -0.208 0.000 0.816 23 A CB 0.536 19.307 19.000 -0.381 0.000 1.067 23 A HN 0.452 nan 8.150 nan 0.000 0.489 24 H N 0.028 118.943 119.070 -0.258 0.000 2.492 24 H HA 0.540 5.096 4.556 -0.000 0.000 0.345 24 H C -1.573 173.468 175.328 -0.478 0.000 1.136 24 H CA 0.062 56.041 56.048 -0.115 0.000 1.202 24 H CB 1.507 31.271 29.762 0.003 0.000 1.524 24 H HN 0.538 nan 8.280 nan 0.000 0.506 25 F N 1.045 121.068 119.950 0.121 0.000 2.507 25 F HA 0.396 4.923 4.527 0.000 0.000 0.325 25 F C -0.187 175.618 175.800 0.007 0.000 1.116 25 F CA -0.772 57.243 58.000 0.025 0.000 0.930 25 F CB 1.793 40.805 39.000 0.020 0.000 1.146 25 F HN 0.077 nan 8.300 nan 0.000 0.447 26 V N 4.592 124.564 119.914 0.097 0.000 2.638 26 V HA 0.529 4.649 4.120 0.000 0.000 0.306 26 V C -0.496 175.585 176.094 -0.021 0.000 1.052 26 V CA -0.770 61.530 62.300 0.001 0.000 0.885 26 V CB 2.293 34.042 31.823 -0.122 0.000 0.999 26 V HN 0.572 nan 8.190 nan 0.000 0.424 27 I N 4.500 125.033 120.570 -0.062 0.000 2.447 27 I HA 0.582 4.752 4.170 0.000 0.000 0.287 27 I C -0.186 175.809 176.117 -0.203 0.000 1.023 27 I CA -0.555 60.643 61.300 -0.169 0.000 1.083 27 I CB 1.955 39.804 38.000 -0.253 0.000 1.245 27 I HN 0.426 nan 8.210 nan 0.000 0.434 28 R N 5.486 125.843 120.500 -0.238 0.000 2.437 28 R HA 0.595 4.935 4.340 0.000 0.000 0.310 28 R C -1.486 174.808 176.300 -0.011 0.000 0.955 28 R CA -1.021 54.971 56.100 -0.180 0.000 0.851 28 R CB 1.938 31.939 30.300 -0.499 0.000 1.161 28 R HN 0.347 nan 8.270 nan 0.000 0.446 29 L N 3.306 124.625 121.223 0.160 0.000 2.272 29 L HA 0.168 4.508 4.340 0.000 0.000 0.284 29 L C 0.838 177.899 176.870 0.317 0.000 1.045 29 L CA 0.178 55.124 54.840 0.176 0.000 0.842 29 L CB 1.010 43.126 42.059 0.096 0.000 1.224 29 L HN 0.633 nan 8.230 nan 0.000 0.430 30 D N 0.988 121.582 120.400 0.323 0.000 2.103 30 D HA -0.057 4.583 4.640 0.000 0.000 0.199 30 D C 0.483 176.795 176.300 0.020 0.000 0.978 30 D CA 1.031 55.160 54.000 0.214 0.000 0.829 30 D CB 0.564 41.506 40.800 0.237 0.000 0.981 30 D HN 0.381 nan 8.370 nan 0.000 0.464 31 S N -2.423 113.311 115.700 0.057 0.000 2.533 31 S HA 0.419 4.889 4.470 0.000 0.000 0.271 31 S C -0.286 174.343 174.600 0.048 0.000 1.143 31 S CA -0.242 57.968 58.200 0.016 0.000 0.891 31 S CB 1.444 64.643 63.200 -0.002 0.000 1.105 31 S HN 0.162 nan 8.310 nan 0.000 0.468 32 T N 1.096 115.669 114.554 0.033 0.000 3.252 32 T HA 0.263 4.613 4.350 0.000 0.000 0.286 32 T C 1.154 175.870 174.700 0.027 0.000 1.013 32 T CA -0.173 61.956 62.100 0.048 0.000 0.914 32 T CB 0.313 69.211 68.868 0.049 0.000 1.131 32 T HN 0.598 nan 8.240 nan 0.000 0.529 33 Q N 0.944 120.752 119.800 0.013 0.000 2.050 33 Q HA 0.029 4.369 4.340 0.000 0.000 0.202 33 Q C 1.718 177.722 176.000 0.008 0.000 0.980 33 Q CA 1.405 57.210 55.803 0.003 0.000 0.840 33 Q CB -0.192 28.541 28.738 -0.008 0.000 0.898 33 Q HN 0.610 nan 8.270 nan 0.000 0.424 34 L N -0.628 120.601 121.223 0.011 0.000 2.492 34 L HA 0.211 4.551 4.340 0.000 0.000 0.223 34 L C 0.940 177.816 176.870 0.010 0.000 1.132 34 L CA 0.361 55.206 54.840 0.008 0.000 0.850 34 L CB 0.404 42.467 42.059 0.006 0.000 0.966 34 L HN 0.356 nan 8.230 nan 0.000 0.454 35 G N -1.267 107.547 108.800 0.024 0.000 2.343 35 G HA2 0.106 4.066 3.960 0.000 0.000 0.289 35 G HA3 0.106 4.066 3.960 0.000 0.000 0.289 35 G C -3.108 171.832 174.900 0.067 0.000 1.295 35 G CA -0.985 44.133 45.100 0.030 0.000 0.869 35 G HN -0.340 nan 8.290 nan 0.000 0.522 36 P HA 0.418 nan 4.420 nan 0.000 0.267 36 P C 0.251 177.676 177.300 0.208 0.000 1.200 36 P CA 0.574 63.781 63.100 0.178 0.000 0.772 36 P CB 0.664 32.551 31.700 0.312 0.000 0.855 37 A N 2.313 125.280 122.820 0.245 0.000 2.425 37 A HA 0.531 4.851 4.320 0.000 0.000 0.249 37 A C 0.171 177.994 177.584 0.399 0.000 1.084 37 A CA 0.363 52.576 52.037 0.293 0.000 0.781 37 A CB -0.381 18.805 19.000 0.309 0.000 1.019 37 A HN 0.587 nan 8.150 nan 0.000 0.490 38 A N 1.112 124.143 122.820 0.353 0.000 2.486 38 A HA 0.928 5.248 4.320 0.000 0.000 0.300 38 A C -0.089 177.718 177.584 0.371 0.000 1.048 38 A CA 0.040 52.288 52.037 0.352 0.000 0.696 38 A CB 1.662 20.889 19.000 0.378 0.000 1.278 38 A HN 2.504 nan 8.150 nan 0.000 0.405 39 G N -0.329 108.711 108.800 0.399 0.000 2.411 39 G HA2 0.611 4.571 3.960 0.000 0.000 0.295 39 G HA3 0.611 4.571 3.960 0.000 0.000 0.295 39 G C -0.101 175.021 174.900 0.370 0.000 1.542 39 G CA 0.198 45.515 45.100 0.361 0.000 0.814 39 G HN 1.450 nan 8.290 nan 0.000 0.557 40 G N -0.798 108.175 108.800 0.289 0.000 2.653 40 G HA2 0.497 4.457 3.960 0.000 0.000 0.265 40 G HA3 0.497 4.457 3.960 0.000 0.000 0.265 40 G C -0.164 174.914 174.900 0.298 0.000 1.237 40 G CA 0.131 45.395 45.100 0.274 0.000 0.946 40 G HN 0.760 nan 8.290 nan 0.000 0.522 41 T N 0.323 115.042 114.554 0.276 0.000 2.788 41 T HA 0.394 4.744 4.350 0.000 0.000 0.296 41 T C 0.238 175.050 174.700 0.186 0.000 1.009 41 T CA -0.363 61.890 62.100 0.255 0.000 0.949 41 T CB 0.783 69.840 68.868 0.315 0.000 0.946 41 T HN 0.536 nan 8.240 nan 0.000 0.453 42 R N 2.529 123.118 120.500 0.148 0.000 2.312 42 R HA 0.705 5.045 4.340 0.000 0.000 0.311 42 R C -0.980 175.404 176.300 0.140 0.000 1.004 42 R CA -0.547 55.639 56.100 0.143 0.000 0.902 42 R CB 0.617 31.003 30.300 0.143 0.000 1.073 42 R HN 0.639 nan 8.270 nan 0.000 0.457 43 A N 3.276 126.190 122.820 0.157 0.000 2.319 43 A HA 0.793 5.113 4.320 0.000 0.000 0.310 43 A C -1.212 176.438 177.584 0.110 0.000 1.152 43 A CA -0.218 51.921 52.037 0.170 0.000 0.783 43 A CB 1.518 20.710 19.000 0.319 0.000 1.184 43 A HN 0.959 nan 8.150 nan 0.000 0.474 44 A N 2.127 125.014 122.820 0.112 0.000 2.564 44 A HA 0.712 5.032 4.320 0.000 0.000 0.291 44 A C -1.122 176.449 177.584 -0.021 0.000 1.102 44 A CA -0.623 51.402 52.037 -0.019 0.000 0.660 44 A CB 0.697 19.615 19.000 -0.138 0.000 1.283 44 A HN 0.755 nan 8.150 nan 0.000 0.430 45 Q N -0.302 119.404 119.800 -0.156 0.000 2.235 45 Q HA 0.592 4.932 4.340 0.000 0.000 0.250 45 Q C -1.728 174.107 176.000 -0.275 0.000 0.909 45 Q CA 0.037 55.780 55.803 -0.100 0.000 0.910 45 Q CB 1.393 30.074 28.738 -0.096 0.000 1.223 45 Q HN 0.594 nan 8.270 nan 0.000 0.432 46 Y N -0.722 119.557 120.300 -0.033 0.000 2.536 46 Y HA 0.169 4.720 4.550 0.000 0.000 0.347 46 Y C 0.890 176.766 175.900 -0.040 0.000 1.000 46 Y CA -0.596 57.480 58.100 -0.040 0.000 1.051 46 Y CB 2.152 40.579 38.460 -0.055 0.000 1.259 46 Y HN 0.631 nan 8.280 nan 0.000 0.468 47 S N 0.513 116.281 115.700 0.114 0.000 2.371 47 S HA -0.021 4.449 4.470 0.000 0.000 0.224 47 S C -0.077 174.543 174.600 0.033 0.000 1.029 47 S CA 0.824 59.053 58.200 0.049 0.000 0.978 47 S CB -0.208 63.010 63.200 0.029 0.000 0.833 47 S HN 0.678 nan 8.310 nan 0.000 0.466 48 N N -0.232 118.491 118.700 0.039 0.000 2.242 48 N HA 0.347 5.087 4.740 0.000 0.000 0.292 48 N C 0.052 175.511 175.510 -0.084 0.000 1.125 48 N CA -0.510 52.520 53.050 -0.033 0.000 0.783 48 N CB 1.736 40.203 38.487 -0.033 0.000 1.558 48 N HN -0.089 nan 8.380 nan 0.000 0.472 49 L N 2.576 123.684 121.223 -0.191 0.000 2.081 49 L HA -0.089 4.251 4.340 0.000 0.000 0.212 49 L C 2.007 178.728 176.870 -0.247 0.000 1.080 49 L CA 1.983 56.643 54.840 -0.300 0.000 0.754 49 L CB -0.833 40.966 42.059 -0.434 0.000 0.893 49 L HN 0.792 nan 8.230 nan 0.000 0.433 50 A N -0.740 121.977 122.820 -0.173 0.000 1.948 50 A HA -0.247 4.073 4.320 0.000 0.000 0.220 50 A C 1.968 179.466 177.584 -0.143 0.000 1.177 50 A CA 1.998 53.951 52.037 -0.139 0.000 0.636 50 A CB -0.839 18.107 19.000 -0.089 0.000 0.815 50 A HN 0.586 nan 8.150 nan 0.000 0.449 51 D N -0.003 120.333 120.400 -0.106 0.000 2.178 51 D HA -0.009 4.631 4.640 0.000 0.000 0.202 51 D C 2.193 178.345 176.300 -0.248 0.000 0.974 51 D CA 1.363 55.339 54.000 -0.041 0.000 0.841 51 D CB -0.427 40.471 40.800 0.164 0.000 0.953 51 D HN 0.456 nan 8.370 nan 0.000 0.478 52 A N 0.770 123.240 122.820 -0.582 0.000 1.898 52 A HA -0.097 4.223 4.320 0.000 0.000 0.216 52 A C 2.381 179.656 177.584 -0.515 0.000 1.181 52 A CA 0.794 52.222 52.037 -1.016 0.000 0.620 52 A CB -0.740 17.692 19.000 -0.946 0.000 0.819 52 A HN 0.168 nan 8.150 nan 0.000 0.442 53 L N -1.073 119.931 121.223 -0.365 0.000 2.017 53 L HA -0.163 4.177 4.340 0.000 0.000 0.208 53 L C 2.935 179.603 176.870 -0.338 0.000 1.073 53 L CA 1.901 56.549 54.840 -0.320 0.000 0.745 53 L CB -0.748 41.162 42.059 -0.248 0.000 0.894 53 L HN 0.511 nan 8.230 nan 0.000 0.432 54 T N -1.117 113.289 114.554 -0.247 0.000 2.746 54 T HA -0.216 4.135 4.350 0.000 0.000 0.267 54 T C 1.535 176.134 174.700 -0.168 0.000 1.039 54 T CA 1.912 63.896 62.100 -0.193 0.000 1.142 54 T CB -0.177 68.636 68.868 -0.091 0.000 0.866 54 T HN 0.260 nan 8.240 nan 0.000 0.444 55 D N 0.855 121.176 120.400 -0.132 0.000 2.097 55 D HA 0.024 4.664 4.640 0.000 0.000 0.195 55 D C 2.399 178.638 176.300 -0.101 0.000 0.989 55 D CA 1.404 55.375 54.000 -0.048 0.000 0.827 55 D CB -0.701 40.146 40.800 0.077 0.000 0.966 55 D HN 0.531 nan 8.370 nan 0.000 0.456 56 A N 0.493 123.192 122.820 -0.202 0.000 1.908 56 A HA -0.056 4.264 4.320 0.000 0.000 0.218 56 A C 2.359 179.770 177.584 -0.288 0.000 1.181 56 A CA 2.193 54.099 52.037 -0.219 0.000 0.627 56 A CB -1.105 17.732 19.000 -0.272 0.000 0.818 56 A HN 0.317 nan 8.150 nan 0.000 0.445 57 G N -0.284 108.220 108.800 -0.494 0.000 2.404 57 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 57 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 57 G C 1.669 176.526 174.900 -0.073 0.000 1.174 57 G CA 1.057 45.767 45.100 -0.649 0.000 0.780 57 G HN 0.596 nan 8.290 nan 0.000 0.537 58 K N -0.024 120.348 120.400 -0.047 0.000 2.097 58 K HA 0.103 4.423 4.320 0.000 0.000 0.205 58 K C 2.469 179.113 176.600 0.074 0.000 1.050 58 K CA 0.648 56.971 56.287 0.061 0.000 0.938 58 K CB -0.271 32.263 32.500 0.057 0.000 0.718 58 K HN 0.249 nan 8.250 nan 0.000 0.442 59 L N 0.641 121.891 121.223 0.045 0.000 2.093 59 L HA -0.151 4.189 4.340 0.000 0.000 0.208 59 L C 2.609 179.536 176.870 0.094 0.000 1.085 59 L CA 1.048 55.933 54.840 0.076 0.000 0.755 59 L CB -0.545 41.555 42.059 0.069 0.000 0.904 59 L HN 0.199 nan 8.230 nan 0.000 0.435 60 A N 0.257 123.128 122.820 0.084 0.000 1.902 60 A HA -0.117 4.203 4.320 0.000 0.000 0.217 60 A C 2.402 180.082 177.584 0.160 0.000 1.181 60 A CA 1.706 53.826 52.037 0.137 0.000 0.623 60 A CB -1.223 17.868 19.000 0.151 0.000 0.818 60 A HN 0.436 nan 8.150 nan 0.000 0.443 61 G N -0.602 108.303 108.800 0.176 0.000 2.408 61 G HA2 0.042 4.002 3.960 0.000 0.000 0.217 61 G HA3 0.042 4.002 3.960 0.000 0.000 0.217 61 G C 1.705 176.608 174.900 0.005 0.000 1.150 61 G CA 1.298 46.466 45.100 0.113 0.000 0.776 61 G HN 0.780 nan 8.290 nan 0.000 0.542 62 A N 0.473 123.313 122.820 0.033 0.000 1.969 62 A HA 0.056 4.376 4.320 0.000 0.000 0.218 62 A C 2.405 179.999 177.584 0.017 0.000 1.169 62 A CA 1.740 53.779 52.037 0.003 0.000 0.635 62 A CB -0.297 18.776 19.000 0.122 0.000 0.810 62 A HN 0.291 nan 8.150 nan 0.000 0.445 63 M N -0.367 119.276 119.600 0.072 0.000 2.117 63 M HA -0.097 4.383 4.480 0.000 0.000 0.262 63 M C 2.184 178.516 176.300 0.055 0.000 1.065 63 M CA 1.943 57.300 55.300 0.095 0.000 1.114 63 M CB -2.005 30.680 32.600 0.143 0.000 1.361 63 M HN 0.432 nan 8.290 nan 0.000 0.408 64 T N 1.617 116.186 114.554 0.025 0.000 2.635 64 T HA -0.145 4.205 4.350 0.000 0.000 0.267 64 T C 2.053 176.716 174.700 -0.062 0.000 1.040 64 T CA 1.316 63.413 62.100 -0.006 0.000 1.156 64 T CB -0.378 68.481 68.868 -0.015 0.000 0.863 64 T HN 0.309 nan 8.240 nan 0.000 0.430 65 L N 0.511 121.624 121.223 -0.184 0.000 2.056 65 L HA -0.061 4.279 4.340 0.000 0.000 0.207 65 L C 2.707 179.539 176.870 -0.063 0.000 1.078 65 L CA 1.288 55.936 54.840 -0.321 0.000 0.749 65 L CB -0.451 40.979 42.059 -1.049 0.000 0.901 65 L HN 0.224 nan 8.230 nan 0.000 0.433 66 K N -0.025 120.403 120.400 0.046 0.000 2.032 66 K HA -0.216 4.104 4.320 0.000 0.000 0.209 66 K C 2.268 178.938 176.600 0.116 0.000 1.048 66 K CA 1.483 57.890 56.287 0.200 0.000 0.927 66 K CB 0.035 32.637 32.500 0.170 0.000 0.712 66 K HN 0.121 nan 8.250 nan 0.000 0.441 67 M N 0.487 120.127 119.600 0.067 0.000 2.086 67 M HA -0.118 4.362 4.480 0.000 0.000 0.261 67 M C 2.473 178.797 176.300 0.040 0.000 1.067 67 M CA 1.679 57.005 55.300 0.043 0.000 1.116 67 M CB -1.159 31.459 32.600 0.030 0.000 1.348 67 M HN 0.301 nan 8.290 nan 0.000 0.407 68 A N -0.174 122.665 122.820 0.032 0.000 1.865 68 A HA -0.131 4.190 4.320 0.000 0.000 0.217 68 A C 2.411 180.025 177.584 0.049 0.000 1.191 68 A CA 2.101 54.154 52.037 0.027 0.000 0.623 68 A CB -1.220 17.782 19.000 0.004 0.000 0.826 68 A HN 0.305 nan 8.150 nan 0.000 0.444 69 V N 0.129 120.095 119.914 0.088 0.000 2.970 69 V HA -0.091 4.029 4.120 0.000 0.000 0.260 69 V C 1.880 178.012 176.094 0.063 0.000 1.100 69 V CA 2.185 64.542 62.300 0.095 0.000 1.122 69 V CB -0.226 31.710 31.823 0.187 0.000 0.721 69 V HN 0.523 nan 8.190 nan 0.000 0.483 70 S N 0.251 115.993 115.700 0.071 0.000 2.605 70 S HA 0.172 4.642 4.470 0.000 0.000 0.217 70 S C 0.644 175.292 174.600 0.081 0.000 0.958 70 S CA 0.304 58.544 58.200 0.066 0.000 0.919 70 S CB -0.436 62.807 63.200 0.072 0.000 0.780 70 S HN 0.817 nan 8.310 nan 0.000 0.507 71 N N 0.814 119.552 118.700 0.064 0.000 2.754 71 N HA -0.140 4.600 4.740 0.000 0.000 0.248 71 N C -1.148 174.404 175.510 0.070 0.000 1.093 71 N CA 0.141 53.234 53.050 0.071 0.000 0.699 71 N CB -1.241 37.298 38.487 0.087 0.000 1.016 71 N HN 0.382 nan 8.380 nan 0.000 0.552 72 L N 0.638 121.877 121.223 0.027 0.000 2.295 72 L HA 0.448 4.788 4.340 0.000 0.000 0.285 72 L C -1.740 175.103 176.870 -0.044 0.000 1.035 72 L CA -1.830 52.985 54.840 -0.041 0.000 0.806 72 L CB 1.034 43.047 42.059 -0.076 0.000 1.214 72 L HN -0.156 nan 8.230 nan 0.000 0.426 73 P HA 0.166 nan 4.420 nan 0.000 0.226 73 P C -0.909 176.358 177.300 -0.054 0.000 1.783 73 P CA 0.162 63.230 63.100 -0.054 0.000 0.980 73 P CB 0.195 31.855 31.700 -0.067 0.000 1.967 74 M N -0.036 119.548 119.600 -0.028 0.000 2.569 74 M HA 0.466 4.946 4.480 0.000 0.000 0.279 74 M C 0.556 176.879 176.300 0.038 0.000 1.253 74 M CA -0.604 54.697 55.300 0.002 0.000 0.867 74 M CB 2.092 34.690 32.600 -0.003 0.000 1.727 74 M HN 0.004 nan 8.290 nan 0.000 0.467 75 G N 0.000 108.845 108.800 0.075 0.000 2.525 75 G HA2 0.691 4.651 3.960 0.000 0.000 0.287 75 G HA3 0.691 4.651 3.960 0.000 0.000 0.287 75 G C -0.366 174.606 174.900 0.120 0.000 1.350 75 G CA -0.447 44.704 45.100 0.085 0.000 1.039 75 G HN 0.808 nan 8.290 nan 0.000 0.513 76 G N -1.652 107.222 108.800 0.123 0.000 2.470 76 G HA2 0.683 4.643 3.960 0.000 0.000 0.320 76 G HA3 0.683 4.643 3.960 0.000 0.000 0.320 76 G C -0.352 174.668 174.900 0.200 0.000 1.245 76 G CA 0.144 45.335 45.100 0.152 0.000 0.935 76 G HN 1.067 nan 8.290 nan 0.000 0.476 77 G N 0.029 108.982 108.800 0.256 0.000 2.684 77 G HA2 0.680 4.640 3.960 0.000 0.000 0.290 77 G HA3 0.680 4.640 3.960 0.000 0.000 0.290 77 G C -1.704 173.343 174.900 0.244 0.000 1.425 77 G CA -0.770 44.469 45.100 0.232 0.000 0.822 77 G HN 0.685 nan 8.290 nan 0.000 0.482 78 K N -0.769 119.673 120.400 0.070 0.000 2.578 78 K HA 0.662 4.982 4.320 0.000 0.000 0.269 78 K C -1.046 175.549 176.600 -0.009 0.000 0.941 78 K CA -0.439 55.918 56.287 0.116 0.000 0.847 78 K CB 2.059 34.612 32.500 0.089 0.000 1.397 78 K HN 0.596 nan 8.250 nan 0.000 0.422 79 S N 0.876 116.652 115.700 0.126 0.000 2.503 79 S HA 0.716 5.186 4.470 0.000 0.000 0.301 79 S C -1.342 173.284 174.600 0.044 0.000 1.087 79 S CA -0.786 57.470 58.200 0.094 0.000 1.042 79 S CB 1.763 65.155 63.200 0.320 0.000 1.043 79 S HN 0.267 nan 8.310 nan 0.000 0.489 80 V N 3.438 123.333 119.914 -0.032 0.000 2.525 80 V HA 0.472 4.592 4.120 0.000 0.000 0.299 80 V C -0.865 175.167 176.094 -0.104 0.000 1.034 80 V CA -0.504 61.764 62.300 -0.053 0.000 0.863 80 V CB 1.501 33.243 31.823 -0.135 0.000 0.999 80 V HN 0.803 nan 8.190 nan 0.000 0.423 81 I N 4.156 124.674 120.570 -0.088 0.000 2.328 81 I HA 0.577 4.747 4.170 0.000 0.000 0.287 81 I C 0.606 176.685 176.117 -0.064 0.000 1.012 81 I CA -0.510 60.672 61.300 -0.196 0.000 1.195 81 I CB 1.705 39.562 38.000 -0.239 0.000 1.350 81 I HN 0.679 nan 8.210 nan 0.000 0.464 82 A N 8.355 131.115 122.820 -0.101 0.000 2.415 82 A HA 0.528 4.848 4.320 0.000 0.000 0.309 82 A C -0.017 177.589 177.584 0.036 0.000 1.356 82 A CA -0.389 51.692 52.037 0.074 0.000 0.998 82 A CB -0.166 18.848 19.000 0.024 0.000 1.145 82 A HN 0.708 nan 8.150 nan 0.000 0.545 83 L N 4.343 125.609 121.223 0.072 0.000 2.426 83 L HA 0.215 4.555 4.340 0.000 0.000 0.271 83 L C -1.041 175.857 176.870 0.047 0.000 1.169 83 L CA -1.345 53.519 54.840 0.040 0.000 0.836 83 L CB 0.763 42.843 42.059 0.035 0.000 1.112 83 L HN 0.535 nan 8.230 nan 0.000 0.465 84 P HA 0.106 nan 4.420 nan 0.000 0.245 84 P C -0.174 177.140 177.300 0.025 0.000 1.206 84 P CA 0.489 63.621 63.100 0.053 0.000 0.781 84 P CB 0.623 32.356 31.700 0.055 0.000 0.994 85 A N -0.495 122.321 122.820 -0.007 0.000 2.599 85 A HA 0.633 4.953 4.320 0.000 0.000 0.290 85 A C -3.112 174.396 177.584 -0.125 0.000 1.101 85 A CA -1.724 50.284 52.037 -0.049 0.000 0.674 85 A CB 0.399 19.377 19.000 -0.036 0.000 1.277 85 A HN -0.277 nan 8.150 nan 0.000 0.419 86 P HA 0.110 nan 4.420 nan 0.000 0.262 86 P C 0.690 177.674 177.300 -0.527 0.000 1.182 86 P CA 0.101 62.919 63.100 -0.470 0.000 0.761 86 P CB 0.574 31.818 31.700 -0.761 0.000 0.795 87 R N 5.050 125.303 120.500 -0.412 0.000 2.174 87 R HA -0.256 4.084 4.340 0.000 0.000 0.253 87 R C 2.068 178.197 176.300 -0.286 0.000 1.165 87 R CA 2.227 58.142 56.100 -0.308 0.000 0.984 87 R CB -1.190 28.955 30.300 -0.258 0.000 0.873 87 R HN 0.646 nan 8.270 nan 0.000 0.456 88 H N -1.551 117.445 119.070 -0.123 0.000 2.423 88 H HA 0.002 4.558 4.556 0.000 0.000 0.297 88 H C 1.724 177.004 175.328 -0.079 0.000 1.075 88 H CA 1.352 57.335 56.048 -0.107 0.000 1.342 88 H CB -0.423 29.294 29.762 -0.076 0.000 1.395 88 H HN 0.444 nan 8.280 nan 0.000 0.530 89 S N 1.375 117.061 115.700 -0.022 0.000 2.461 89 S HA 0.040 4.510 4.470 0.000 0.000 0.228 89 S C 1.110 175.705 174.600 -0.008 0.000 1.005 89 S CA -0.339 57.873 58.200 0.019 0.000 0.942 89 S CB -0.720 62.478 63.200 -0.002 0.000 0.776 89 S HN 0.244 nan 8.310 nan 0.000 0.514 90 I N 4.407 124.951 120.570 -0.044 0.000 2.581 90 I HA 0.057 4.227 4.170 0.000 0.000 0.285 90 I C 0.177 176.313 176.117 0.032 0.000 1.129 90 I CA -0.341 60.964 61.300 0.007 0.000 1.397 90 I CB 0.054 38.074 38.000 0.032 0.000 1.399 90 I HN 0.348 nan 8.210 nan 0.000 0.537 91 D N 8.133 128.569 120.400 0.061 0.000 2.368 91 D HA 0.079 4.719 4.640 0.000 0.000 0.240 91 D C -1.942 174.428 176.300 0.116 0.000 1.169 91 D CA -2.020 52.020 54.000 0.066 0.000 0.906 91 D CB 0.303 41.136 40.800 0.055 0.000 1.187 91 D HN 0.164 nan 8.370 nan 0.000 0.435 92 P HA -0.123 nan 4.420 nan 0.000 0.218 92 P C 1.257 178.661 177.300 0.172 0.000 1.148 92 P CA 1.193 64.388 63.100 0.158 0.000 0.822 92 P CB 0.120 31.885 31.700 0.109 0.000 0.784 93 S N -1.127 114.641 115.700 0.113 0.000 2.355 93 S HA -0.110 4.360 4.470 0.000 0.000 0.222 93 S C 1.929 176.586 174.600 0.095 0.000 1.031 93 S CA 1.792 60.043 58.200 0.086 0.000 0.993 93 S CB -1.283 61.950 63.200 0.055 0.000 0.859 93 S HN 0.258 nan 8.310 nan 0.000 0.453 94 T N 1.250 115.873 114.554 0.116 0.000 2.746 94 T HA -0.129 4.221 4.350 0.000 0.000 0.267 94 T C 1.355 176.162 174.700 0.179 0.000 1.039 94 T CA 0.980 63.152 62.100 0.120 0.000 1.142 94 T CB -0.329 68.608 68.868 0.115 0.000 0.866 94 T HN 0.599 nan 8.240 nan 0.000 0.444 95 W N 1.897 123.212 121.300 0.025 0.000 2.335 95 W HA -0.181 4.479 4.660 0.000 0.000 0.311 95 W C 2.522 179.071 176.519 0.051 0.000 1.213 95 W CA 1.158 58.524 57.345 0.035 0.000 1.274 95 W CB -0.354 29.124 29.460 0.030 0.000 1.148 95 W HN 0.299 nan 8.180 nan 0.000 0.498 96 A N 1.041 123.888 122.820 0.046 0.000 1.908 96 A HA -0.269 4.051 4.320 0.000 0.000 0.218 96 A C 2.036 179.559 177.584 -0.103 0.000 1.181 96 A CA 2.082 54.078 52.037 -0.069 0.000 0.627 96 A CB -1.088 17.928 19.000 0.028 0.000 0.818 96 A HN 0.466 nan 8.150 nan 0.000 0.445 97 R N -0.186 120.290 120.500 -0.040 0.000 2.075 97 R HA -0.046 4.294 4.340 0.000 0.000 0.232 97 R C 1.905 178.181 176.300 -0.041 0.000 1.126 97 R CA 1.600 57.677 56.100 -0.038 0.000 0.963 97 R CB -0.426 29.869 30.300 -0.009 0.000 0.858 97 R HN 0.518 nan 8.270 nan 0.000 0.435 98 I N 1.015 121.565 120.570 -0.034 0.000 2.163 98 I HA -0.328 3.842 4.170 0.000 0.000 0.243 98 I C 2.266 178.366 176.117 -0.028 0.000 1.085 98 I CA 1.365 62.694 61.300 0.050 0.000 1.347 98 I CB -0.279 37.690 38.000 -0.052 0.000 1.044 98 I HN 0.276 nan 8.210 nan 0.000 0.408 99 L N 0.175 121.216 121.223 -0.302 0.000 2.046 99 L HA -0.217 4.123 4.340 0.000 0.000 0.208 99 L C 2.806 179.615 176.870 -0.103 0.000 1.077 99 L CA 1.243 55.937 54.840 -0.243 0.000 0.747 99 L CB -0.629 41.189 42.059 -0.402 0.000 0.896 99 L HN 0.278 nan 8.230 nan 0.000 0.432 100 R N 0.853 121.282 120.500 -0.120 0.000 2.081 100 R HA -0.174 4.166 4.340 0.000 0.000 0.235 100 R C 2.249 178.470 176.300 -0.133 0.000 1.131 100 R CA 1.513 57.548 56.100 -0.108 0.000 0.960 100 R CB -0.245 29.997 30.300 -0.096 0.000 0.856 100 R HN 0.311 nan 8.270 nan 0.000 0.436 101 I N -0.048 120.422 120.570 -0.167 0.000 2.226 101 I HA -0.271 3.899 4.170 0.000 0.000 0.245 101 I C 2.504 178.408 176.117 -0.355 0.000 1.100 101 I CA 1.438 62.540 61.300 -0.330 0.000 1.374 101 I CB -0.473 37.222 38.000 -0.509 0.000 1.057 101 I HN 0.313 nan 8.210 nan 0.000 0.413 102 H N 1.421 120.290 119.070 -0.335 0.000 2.319 102 H HA -0.156 4.400 4.556 0.000 0.000 0.299 102 H C 2.147 177.411 175.328 -0.107 0.000 1.092 102 H CA 1.742 57.696 56.048 -0.157 0.000 1.302 102 H CB -0.231 29.560 29.762 0.048 0.000 1.373 102 H HN 0.294 nan 8.280 nan 0.000 0.497 103 A N 0.774 123.497 122.820 -0.161 0.000 1.908 103 A HA -0.210 4.110 4.320 0.000 0.000 0.218 103 A C 2.326 179.806 177.584 -0.173 0.000 1.181 103 A CA 1.901 53.812 52.037 -0.210 0.000 0.627 103 A CB -0.528 18.382 19.000 -0.150 0.000 0.818 103 A HN 0.685 nan 8.150 nan 0.000 0.445 104 E N -0.162 119.943 120.200 -0.158 0.000 2.110 104 E HA -0.188 4.162 4.350 0.000 0.000 0.193 104 E C 1.762 178.287 176.600 -0.125 0.000 0.988 104 E CA 1.140 57.459 56.400 -0.136 0.000 0.804 104 E CB -0.222 29.387 29.700 -0.152 0.000 0.745 104 E HN 0.580 nan 8.360 nan 0.000 0.458 105 N N 0.927 119.537 118.700 -0.149 0.000 2.120 105 N HA -0.125 4.615 4.740 0.000 0.000 0.188 105 N C 1.919 177.381 175.510 -0.080 0.000 1.024 105 N CA 0.930 53.915 53.050 -0.108 0.000 0.852 105 N CB -0.253 38.184 38.487 -0.083 0.000 1.003 105 N HN 0.173 nan 8.380 nan 0.000 0.424 106 I N 0.832 121.335 120.570 -0.112 0.000 2.226 106 I HA -0.248 3.922 4.170 0.000 0.000 0.245 106 I C 1.870 177.956 176.117 -0.051 0.000 1.100 106 I CA 1.207 62.473 61.300 -0.057 0.000 1.374 106 I CB -0.221 37.696 38.000 -0.139 0.000 1.057 106 I HN 0.032 nan 8.210 nan 0.000 0.413 107 D N 0.950 121.333 120.400 -0.029 0.000 2.144 107 D HA -0.181 4.459 4.640 0.000 0.000 0.199 107 D C 2.096 178.388 176.300 -0.014 0.000 0.984 107 D CA 1.218 55.249 54.000 0.052 0.000 0.834 107 D CB 0.088 40.895 40.800 0.011 0.000 0.955 107 D HN 0.172 nan 8.370 nan 0.000 0.465 108 K N -0.300 120.066 120.400 -0.056 0.000 2.283 108 K HA -0.040 4.280 4.320 0.000 0.000 0.202 108 K C 1.825 178.365 176.600 -0.099 0.000 1.048 108 K CA 0.420 56.668 56.287 -0.065 0.000 0.948 108 K CB 0.026 32.492 32.500 -0.058 0.000 0.742 108 K HN 0.303 nan 8.250 nan 0.000 0.458 109 L N 1.458 122.597 121.223 -0.141 0.000 2.552 109 L HA -0.049 4.291 4.340 0.000 0.000 0.227 109 L C 0.535 177.208 176.870 -0.328 0.000 1.146 109 L CA 0.184 54.915 54.840 -0.181 0.000 0.858 109 L CB -0.582 41.401 42.059 -0.126 0.000 0.969 109 L HN 0.220 nan 8.230 nan 0.000 0.451 110 S N 0.032 115.476 115.700 -0.427 0.000 3.378 110 S HA -0.229 4.241 4.470 0.000 0.000 0.365 110 S C 1.101 175.139 174.600 -0.937 0.000 0.951 110 S CA 0.587 58.456 58.200 -0.551 0.000 1.274 110 S CB -2.118 60.963 63.200 -0.199 0.000 0.915 110 S HN 0.918 nan 8.310 nan 0.000 0.513 111 G N 1.312 108.961 108.800 -1.918 0.000 2.176 111 G HA2 -0.330 3.630 3.960 0.000 0.000 0.253 111 G HA3 -0.330 3.630 3.960 0.000 0.000 0.253 111 G C 0.594 175.240 174.900 -0.424 0.000 0.979 111 G CA 0.333 44.637 45.100 -1.327 0.000 0.641 111 G HN 0.672 nan 8.290 nan 0.000 0.530 112 N N -0.688 117.817 118.700 -0.325 0.000 2.467 112 N HA 0.107 4.847 4.740 0.000 0.000 0.184 112 N C -0.109 175.447 175.510 0.078 0.000 1.106 112 N CA 0.886 53.902 53.050 -0.057 0.000 0.892 112 N CB 0.206 38.664 38.487 -0.048 0.000 0.969 112 N HN 0.635 nan 8.380 nan 0.000 0.454 113 Y N -0.439 119.733 120.300 -0.213 0.000 2.401 113 Y HA 0.329 4.879 4.550 -0.000 0.000 0.330 113 Y C -2.000 173.768 175.900 -0.219 0.000 1.071 113 Y CA -1.375 56.674 58.100 -0.085 0.000 1.049 113 Y CB 0.420 38.828 38.460 -0.086 0.000 1.239 113 Y HN -0.158 nan 8.280 nan 0.000 0.437 114 W N 5.191 126.037 121.300 -0.758 0.000 2.532 114 W HA 0.615 5.275 4.660 -0.000 0.000 0.321 114 W C 0.191 176.129 176.519 -0.967 0.000 1.037 114 W CA -0.595 56.280 57.345 -0.783 0.000 1.220 114 W CB 2.174 31.272 29.460 -0.603 0.000 1.361 114 W HN 0.580 nan 8.180 nan 0.000 0.468 115 T N 1.189 115.363 114.554 -0.634 0.000 2.880 115 T HA 0.865 5.215 4.350 0.000 0.000 0.279 115 T C 0.105 174.849 174.700 0.073 0.000 0.990 115 T CA 0.022 61.971 62.100 -0.252 0.000 0.938 115 T CB 0.821 69.647 68.868 -0.070 0.000 1.206 115 T HN 0.656 nan 8.240 nan 0.000 0.573 116 G N 0.752 109.672 108.800 0.200 0.000 2.488 116 G HA2 0.577 4.537 3.960 0.000 0.000 0.301 116 G HA3 0.577 4.537 3.960 0.000 0.000 0.301 116 G C -3.306 171.733 174.900 0.231 0.000 1.339 116 G CA -0.898 44.355 45.100 0.256 0.000 0.803 116 G HN 0.567 nan 8.290 nan 0.000 0.482 117 P HA 0.425 nan 4.420 nan 0.000 0.279 117 P C -0.767 176.640 177.300 0.178 0.000 1.252 117 P CA -0.137 63.078 63.100 0.191 0.000 0.811 117 P CB 1.984 33.784 31.700 0.166 0.000 1.035 118 D N -0.695 119.805 120.400 0.167 0.000 3.103 118 D HA 0.115 4.755 4.640 0.000 0.000 0.337 118 D C -0.901 175.475 176.300 0.127 0.000 1.356 118 D CA -0.466 53.620 54.000 0.145 0.000 0.951 118 D CB 1.497 42.390 40.800 0.154 0.000 1.438 118 D HN -0.057 nan 8.370 nan 0.000 0.562 119 V N 2.944 122.923 119.914 0.108 0.000 2.584 119 V HA 0.018 4.138 4.120 0.000 0.000 0.303 119 V C 0.672 176.823 176.094 0.095 0.000 1.035 119 V CA 0.724 63.074 62.300 0.084 0.000 1.172 119 V CB -0.122 31.742 31.823 0.067 0.000 0.896 119 V HN 0.656 nan 8.190 nan 0.000 0.486 120 N N 1.533 120.273 118.700 0.066 0.000 2.878 120 N HA -0.152 4.588 4.740 0.000 0.000 0.247 120 N C 0.325 175.916 175.510 0.136 0.000 1.021 120 N CA 1.529 54.605 53.050 0.044 0.000 0.873 120 N CB -1.123 37.361 38.487 -0.006 0.000 1.128 120 N HN 1.020 nan 8.380 nan 0.000 0.571 121 T N -1.833 112.833 114.554 0.187 0.000 2.876 121 T HA 0.711 5.061 4.350 0.000 0.000 0.289 121 T C -0.043 174.775 174.700 0.198 0.000 1.014 121 T CA -0.688 61.576 62.100 0.273 0.000 0.986 121 T CB 2.819 71.868 68.868 0.302 0.000 1.021 121 T HN 0.284 nan 8.240 nan 0.000 0.458 122 N N -0.013 118.811 118.700 0.207 0.000 3.229 122 N HA 0.426 5.166 4.740 0.000 0.000 0.315 122 N C 1.243 176.846 175.510 0.156 0.000 1.520 122 N CA -0.367 52.776 53.050 0.155 0.000 0.769 122 N CB 0.517 39.077 38.487 0.122 0.000 1.766 122 N HN 0.565 nan 8.380 nan 0.000 0.618 123 S N -1.487 114.291 115.700 0.129 0.000 2.399 123 S HA -0.124 4.346 4.470 0.000 0.000 0.231 123 S C 1.844 176.514 174.600 0.116 0.000 1.022 123 S CA 0.973 59.246 58.200 0.123 0.000 0.983 123 S CB -1.107 62.159 63.200 0.110 0.000 0.803 123 S HN 0.767 nan 8.310 nan 0.000 0.480 124 A N 2.690 125.581 122.820 0.120 0.000 1.902 124 A HA -0.131 4.189 4.320 0.000 0.000 0.217 124 A C 1.982 179.649 177.584 0.139 0.000 1.181 124 A CA 1.687 53.795 52.037 0.118 0.000 0.623 124 A CB -0.879 18.195 19.000 0.123 0.000 0.818 124 A HN 0.555 nan 8.150 nan 0.000 0.443 125 D N -0.272 120.242 120.400 0.190 0.000 2.144 125 D HA -0.139 4.501 4.640 0.000 0.000 0.199 125 D C 1.956 178.329 176.300 0.120 0.000 0.984 125 D CA 1.192 55.312 54.000 0.200 0.000 0.834 125 D CB -0.354 40.639 40.800 0.322 0.000 0.955 125 D HN 0.302 nan 8.370 nan 0.000 0.465 126 M N 0.969 120.643 119.600 0.124 0.000 2.159 126 M HA -0.110 4.370 4.480 0.000 0.000 0.263 126 M C 1.446 177.778 176.300 0.052 0.000 1.063 126 M CA 1.117 56.473 55.300 0.093 0.000 1.110 126 M CB -0.843 31.827 32.600 0.116 0.000 1.374 126 M HN -0.082 nan 8.290 nan 0.000 0.411 127 D N 0.148 120.584 120.400 0.060 0.000 2.117 127 D HA -0.101 4.539 4.640 0.000 0.000 0.197 127 D C 1.996 178.303 176.300 0.012 0.000 0.987 127 D CA 1.532 55.553 54.000 0.035 0.000 0.829 127 D CB -0.383 40.444 40.800 0.045 0.000 0.961 127 D HN 0.298 nan 8.370 nan 0.000 0.460 128 T N 1.116 115.684 114.554 0.023 0.000 2.708 128 T HA -0.081 4.269 4.350 0.000 0.000 0.266 128 T C 2.205 176.883 174.700 -0.036 0.000 1.037 128 T CA 0.581 62.679 62.100 -0.003 0.000 1.146 128 T CB -0.328 68.541 68.868 0.002 0.000 0.865 128 T HN 0.119 nan 8.240 nan 0.000 0.435 129 L N 1.432 122.635 121.223 -0.034 0.000 2.042 129 L HA -0.138 4.202 4.340 0.000 0.000 0.210 129 L C 2.619 179.431 176.870 -0.097 0.000 1.076 129 L CA 1.279 56.078 54.840 -0.067 0.000 0.749 129 L CB -0.641 41.386 42.059 -0.052 0.000 0.893 129 L HN 0.386 nan 8.230 nan 0.000 0.432 130 N N -0.101 118.550 118.700 -0.081 0.000 2.520 130 N HA -0.186 4.554 4.740 0.000 0.000 0.185 130 N C 1.026 176.474 175.510 -0.103 0.000 1.068 130 N CA 0.677 53.661 53.050 -0.109 0.000 0.911 130 N CB 0.077 38.519 38.487 -0.075 0.000 0.961 130 N HN 0.334 nan 8.380 nan 0.000 0.446 131 D N -0.443 119.911 120.400 -0.078 0.000 2.178 131 D HA -0.067 4.573 4.640 0.000 0.000 0.202 131 D C 1.361 177.607 176.300 -0.090 0.000 0.974 131 D CA 1.214 55.172 54.000 -0.070 0.000 0.841 131 D CB -0.044 40.726 40.800 -0.050 0.000 0.953 131 D HN 0.276 nan 8.370 nan 0.000 0.478 132 T N -1.425 113.065 114.554 -0.107 0.000 3.042 132 T HA 0.052 4.402 4.350 0.000 0.000 0.245 132 T C 1.016 175.622 174.700 -0.156 0.000 1.029 132 T CA 0.405 62.434 62.100 -0.118 0.000 1.120 132 T CB 0.746 69.547 68.868 -0.112 0.000 0.917 132 T HN 0.007 nan 8.240 nan 0.000 0.467 133 T N 0.586 115.020 114.554 -0.200 0.000 2.900 133 T HA 0.327 4.677 4.350 0.000 0.000 0.295 133 T C 0.537 174.965 174.700 -0.454 0.000 1.044 133 T CA -0.645 61.276 62.100 -0.297 0.000 0.995 133 T CB 2.306 71.047 68.868 -0.212 0.000 1.072 133 T HN 0.209 nan 8.240 nan 0.000 0.473 134 E N 2.491 122.209 120.200 -0.803 0.000 2.106 134 E HA -0.033 4.317 4.350 0.000 0.000 0.192 134 E C -0.115 175.856 176.600 -1.048 0.000 0.984 134 E CA 0.993 56.827 56.400 -0.943 0.000 0.806 134 E CB -0.111 28.781 29.700 -1.347 0.000 0.750 134 E HN 0.699 nan 8.360 nan 0.000 0.458 135 F N 1.842 121.317 119.950 -0.792 0.000 2.626 135 F HA 0.191 4.718 4.527 0.000 0.000 0.374 135 F C -0.641 174.674 175.800 -0.807 0.000 1.184 135 F CA -0.261 56.889 58.000 -1.416 0.000 1.339 135 F CB -0.051 37.968 39.000 -1.635 0.000 1.730 135 F HN -0.246 nan 8.300 nan 0.000 0.650 136 V N 1.406 121.105 119.914 -0.359 0.000 2.623 136 V HA 0.426 4.546 4.120 0.000 0.000 0.304 136 V C -0.306 175.751 176.094 -0.062 0.000 1.054 136 V CA -1.013 61.171 62.300 -0.194 0.000 0.882 136 V CB 1.601 33.358 31.823 -0.110 0.000 1.002 136 V HN 0.072 nan 8.190 nan 0.000 0.424 137 F N 1.358 121.424 119.950 0.194 0.000 2.457 137 F HA 0.780 5.307 4.527 -0.000 0.000 0.330 137 F C 1.355 177.222 175.800 0.113 0.000 1.069 137 F CA -0.230 57.853 58.000 0.140 0.000 1.009 137 F CB 1.347 40.410 39.000 0.105 0.000 1.276 137 F HN 0.764 nan 8.300 nan 0.000 0.492 138 G N 1.106 110.113 108.800 0.344 0.000 2.147 138 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 138 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 138 G C 0.433 175.441 174.900 0.179 0.000 1.005 138 G CA -0.341 44.903 45.100 0.240 0.000 0.713 138 G HN 0.594 nan 8.290 nan 0.000 0.515 139 R N 0.618 121.213 120.500 0.158 0.000 2.827 139 R HA 0.438 4.778 4.340 0.000 0.000 0.269 139 R C 1.546 177.910 176.300 0.106 0.000 1.048 139 R CA 0.471 56.639 56.100 0.113 0.000 1.173 139 R CB 0.271 30.625 30.300 0.089 0.000 1.070 139 R HN 0.586 nan 8.270 nan 0.000 0.498 140 S N 0.725 116.476 115.700 0.086 0.000 2.584 140 S HA 0.030 4.500 4.470 0.000 0.000 0.270 140 S C 1.590 176.232 174.600 0.071 0.000 1.346 140 S CA -0.673 57.574 58.200 0.079 0.000 1.018 140 S CB 0.499 63.738 63.200 0.065 0.000 0.899 140 S HN 0.545 nan 8.310 nan 0.000 0.542 141 L N 0.865 122.129 121.223 0.068 0.000 2.013 141 L HA -0.188 4.152 4.340 0.000 0.000 0.212 141 L C 2.824 179.721 176.870 0.045 0.000 1.073 141 L CA 1.978 56.853 54.840 0.059 0.000 0.753 141 L CB -0.871 41.220 42.059 0.054 0.000 0.890 141 L HN 0.789 nan 8.230 nan 0.000 0.432 142 E N -0.433 119.792 120.200 0.040 0.000 2.118 142 E HA -0.201 4.149 4.350 0.000 0.000 0.195 142 E C 2.191 178.809 176.600 0.030 0.000 0.992 142 E CA 0.843 57.261 56.400 0.031 0.000 0.804 142 E CB -0.035 29.681 29.700 0.028 0.000 0.741 142 E HN 0.248 nan 8.360 nan 0.000 0.458 143 R N -0.662 119.859 120.500 0.036 0.000 2.307 143 R HA 0.019 4.359 4.340 0.000 0.000 0.199 143 R C 1.190 177.510 176.300 0.033 0.000 1.000 143 R CA 0.919 57.038 56.100 0.031 0.000 1.023 143 R CB 0.376 30.697 30.300 0.034 0.000 0.908 143 R HN 0.401 nan 8.270 nan 0.000 0.473 144 G N -0.825 107.999 108.800 0.039 0.000 2.179 144 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 144 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 144 G C 0.460 175.394 174.900 0.057 0.000 0.990 144 G CA -0.096 45.029 45.100 0.040 0.000 0.646 144 G HN 0.606 nan 8.290 nan 0.000 0.517 145 G N -0.836 108.007 108.800 0.072 0.000 2.537 145 G HA2 0.694 4.654 3.960 0.000 0.000 0.297 145 G HA3 0.694 4.654 3.960 0.000 0.000 0.297 145 G C 0.992 175.945 174.900 0.087 0.000 1.310 145 G CA 0.312 45.471 45.100 0.100 0.000 1.027 145 G HN 1.277 nan 8.290 nan 0.000 0.505 146 A N -1.142 121.738 122.820 0.099 0.000 2.345 146 A HA 0.574 4.894 4.320 0.000 0.000 0.225 146 A C 1.550 179.287 177.584 0.254 0.000 1.243 146 A CA 1.181 53.276 52.037 0.097 0.000 0.875 146 A CB -1.008 17.919 19.000 -0.121 0.000 0.929 146 A HN 2.447 nan 8.150 nan 0.000 0.502 147 G N -0.275 108.643 108.800 0.197 0.000 2.569 147 G HA2 -0.180 3.780 3.960 0.000 0.000 0.259 147 G HA3 -0.180 3.780 3.960 0.000 0.000 0.259 147 G C 0.378 175.392 174.900 0.191 0.000 1.263 147 G CA -0.014 45.191 45.100 0.175 0.000 0.928 147 G HN 1.159 nan 8.290 nan 0.000 0.572 148 S N -0.096 115.667 115.700 0.105 0.000 2.549 148 S HA 0.415 4.885 4.470 0.000 0.000 0.286 148 S C 1.648 176.150 174.600 -0.163 0.000 1.314 148 S CA 0.915 59.131 58.200 0.027 0.000 1.062 148 S CB 0.454 63.669 63.200 0.024 0.000 0.865 148 S HN 2.030 nan 8.310 nan 0.000 0.498 149 S N 3.799 119.398 115.700 -0.168 0.000 2.539 149 S HA 0.273 4.743 4.470 0.000 0.000 0.221 149 S C 1.725 176.215 174.600 -0.184 0.000 0.987 149 S CA 0.155 58.114 58.200 -0.403 0.000 0.929 149 S CB 0.038 63.187 63.200 -0.086 0.000 0.832 149 S HN 0.795 nan 8.310 nan 0.000 0.492 150 A N 2.034 124.812 122.820 -0.070 0.000 1.892 150 A HA -0.040 4.280 4.320 0.000 0.000 0.218 150 A C 1.803 179.389 177.584 0.004 0.000 1.188 150 A CA 1.696 53.725 52.037 -0.013 0.000 0.631 150 A CB -1.185 17.828 19.000 0.022 0.000 0.822 150 A HN 0.604 nan 8.150 nan 0.000 0.447 151 F N 1.329 121.221 119.950 -0.098 0.000 2.134 151 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 151 F C 2.530 178.297 175.800 -0.055 0.000 1.097 151 F CA 2.247 60.207 58.000 -0.066 0.000 1.264 151 F CB -0.526 38.449 39.000 -0.042 0.000 1.001 151 F HN 0.229 nan 8.300 nan 0.000 0.479 152 T N -0.751 113.818 114.554 0.025 0.000 2.788 152 T HA -0.188 4.162 4.350 0.000 0.000 0.268 152 T C 1.863 176.506 174.700 -0.094 0.000 1.044 152 T CA 1.952 64.043 62.100 -0.015 0.000 1.139 152 T CB -0.698 68.212 68.868 0.070 0.000 0.867 152 T HN 0.298 nan 8.240 nan 0.000 0.454 153 T N 2.054 116.557 114.554 -0.084 0.000 2.708 153 T HA -0.036 4.314 4.350 0.000 0.000 0.266 153 T C 2.452 177.080 174.700 -0.119 0.000 1.037 153 T CA 1.177 63.235 62.100 -0.071 0.000 1.146 153 T CB -0.624 68.219 68.868 -0.042 0.000 0.865 153 T HN 0.453 nan 8.240 nan 0.000 0.435 154 A N 1.117 123.821 122.820 -0.193 0.000 1.883 154 A HA -0.101 4.219 4.320 0.000 0.000 0.217 154 A C 2.607 180.033 177.584 -0.262 0.000 1.186 154 A CA 1.664 53.550 52.037 -0.251 0.000 0.624 154 A CB -1.205 17.575 19.000 -0.366 0.000 0.822 154 A HN 0.344 nan 8.150 nan 0.000 0.444 155 V N -0.086 119.592 119.914 -0.393 0.000 2.282 155 V HA -0.247 3.873 4.120 0.000 0.000 0.249 155 V C 2.823 178.877 176.094 -0.067 0.000 1.057 155 V CA 2.201 64.350 62.300 -0.251 0.000 1.032 155 V CB -1.508 30.123 31.823 -0.320 0.000 0.645 155 V HN 0.643 nan 8.190 nan 0.000 0.447 156 G N -0.540 108.199 108.800 -0.101 0.000 2.418 156 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 156 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 156 G C 1.661 176.536 174.900 -0.042 0.000 1.158 156 G CA 1.184 46.242 45.100 -0.070 0.000 0.771 156 G HN 0.394 nan 8.290 nan 0.000 0.545 157 V N 0.345 120.240 119.914 -0.032 0.000 2.407 157 V HA -0.115 4.005 4.120 0.000 0.000 0.248 157 V C 2.320 178.442 176.094 0.045 0.000 1.055 157 V CA 1.663 63.953 62.300 -0.017 0.000 1.049 157 V CB -0.603 31.202 31.823 -0.030 0.000 0.662 157 V HN 0.352 nan 8.190 nan 0.000 0.455 158 F N 1.409 121.285 119.950 -0.123 0.000 2.102 158 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 158 F C 2.487 178.241 175.800 -0.076 0.000 1.105 158 F CA 1.780 59.719 58.000 -0.101 0.000 1.239 158 F CB -0.326 38.600 39.000 -0.124 0.000 0.991 158 F HN 0.145 nan 8.300 nan 0.000 0.474 159 E N 0.471 120.630 120.200 -0.069 0.000 2.110 159 E HA -0.161 4.189 4.350 0.000 0.000 0.193 159 E C 2.416 178.930 176.600 -0.143 0.000 0.988 159 E CA 1.075 57.365 56.400 -0.185 0.000 0.804 159 E CB -0.793 28.844 29.700 -0.105 0.000 0.745 159 E HN 0.476 nan 8.360 nan 0.000 0.458 160 A N 1.541 124.305 122.820 -0.093 0.000 1.877 160 A HA -0.183 4.137 4.320 0.000 0.000 0.216 160 A C 2.249 179.804 177.584 -0.049 0.000 1.186 160 A CA 1.758 53.748 52.037 -0.078 0.000 0.620 160 A CB -0.575 18.375 19.000 -0.084 0.000 0.822 160 A HN 0.252 nan 8.150 nan 0.000 0.443 161 M N -0.666 118.898 119.600 -0.061 0.000 2.080 161 M HA -0.226 4.254 4.480 0.000 0.000 0.260 161 M C 2.024 178.276 176.300 -0.081 0.000 1.068 161 M CA 2.218 57.490 55.300 -0.048 0.000 1.109 161 M CB -0.203 32.381 32.600 -0.027 0.000 1.342 161 M HN 0.353 nan 8.290 nan 0.000 0.405 162 K N 0.247 120.536 120.400 -0.184 0.000 2.032 162 K HA -0.126 4.194 4.320 0.000 0.000 0.209 162 K C 1.985 178.537 176.600 -0.079 0.000 1.048 162 K CA 1.737 57.911 56.287 -0.188 0.000 0.927 162 K CB -0.427 31.880 32.500 -0.322 0.000 0.712 162 K HN 0.477 nan 8.250 nan 0.000 0.441 163 A N 0.638 123.430 122.820 -0.046 0.000 1.902 163 A HA -0.165 4.155 4.320 0.000 0.000 0.217 163 A C 2.207 179.870 177.584 0.132 0.000 1.181 163 A CA 2.137 54.198 52.037 0.039 0.000 0.623 163 A CB -1.015 18.004 19.000 0.032 0.000 0.818 163 A HN 0.302 nan 8.150 nan 0.000 0.443 164 T N -0.578 114.058 114.554 0.138 0.000 2.777 164 T HA -0.092 4.258 4.350 0.000 0.000 0.266 164 T C 1.844 176.546 174.700 0.002 0.000 1.040 164 T CA 1.399 63.568 62.100 0.115 0.000 1.141 164 T CB -0.392 68.548 68.868 0.120 0.000 0.868 164 T HN 0.122 nan 8.240 nan 0.000 0.444 165 V N 1.547 121.460 119.914 -0.001 0.000 2.343 165 V HA -0.160 3.960 4.120 0.000 0.000 0.247 165 V C 2.850 178.932 176.094 -0.021 0.000 1.051 165 V CA 1.729 64.017 62.300 -0.019 0.000 1.036 165 V CB -1.074 30.735 31.823 -0.025 0.000 0.654 165 V HN 0.539 nan 8.190 nan 0.000 0.451 166 A N -0.842 121.977 122.820 -0.002 0.000 1.873 166 A HA -0.293 4.027 4.320 0.000 0.000 0.215 166 A C 2.077 179.662 177.584 0.003 0.000 1.186 166 A CA 2.205 54.242 52.037 0.001 0.000 0.616 166 A CB -0.873 18.136 19.000 0.015 0.000 0.823 166 A HN 0.715 nan 8.150 nan 0.000 0.442 167 H N -0.752 118.286 119.070 -0.055 0.000 2.421 167 H HA -0.063 4.493 4.556 0.000 0.000 0.298 167 H C 1.999 177.243 175.328 -0.141 0.000 1.087 167 H CA 1.759 57.754 56.048 -0.088 0.000 1.330 167 H CB 0.034 29.724 29.762 -0.120 0.000 1.388 167 H HN 0.321 nan 8.280 nan 0.000 0.526 168 R N 0.289 120.712 120.500 -0.128 0.000 2.307 168 R HA 0.064 4.404 4.340 0.000 0.000 0.199 168 R C 0.983 177.204 176.300 -0.132 0.000 1.000 168 R CA 0.819 56.832 56.100 -0.146 0.000 1.023 168 R CB -0.458 29.783 30.300 -0.099 0.000 0.908 168 R HN 0.509 nan 8.270 nan 0.000 0.473 169 G N -0.053 108.671 108.800 -0.128 0.000 2.137 169 G HA2 -0.233 3.727 3.960 0.000 0.000 0.237 169 G HA3 -0.233 3.727 3.960 0.000 0.000 0.237 169 G C 0.397 175.260 174.900 -0.062 0.000 1.002 169 G CA 0.434 45.475 45.100 -0.099 0.000 0.702 169 G HN 0.367 nan 8.290 nan 0.000 0.515 170 L N -0.188 121.005 121.223 -0.051 0.000 2.592 170 L HA 0.454 4.794 4.340 0.000 0.000 0.227 170 L C 2.019 178.873 176.870 -0.027 0.000 1.127 170 L CA 0.492 55.312 54.840 -0.034 0.000 0.884 170 L CB -0.400 41.644 42.059 -0.025 0.000 1.065 170 L HN 1.055 nan 8.230 nan 0.000 0.457 171 G N 0.872 109.654 108.800 -0.030 0.000 2.498 171 G HA2 -0.306 3.655 3.960 0.000 0.000 0.251 171 G HA3 -0.306 3.655 3.960 0.000 0.000 0.251 171 G C 0.038 174.924 174.900 -0.024 0.000 1.170 171 G CA -0.012 45.073 45.100 -0.024 0.000 0.944 171 G HN 0.452 nan 8.290 nan 0.000 0.567 172 S N -0.461 115.227 115.700 -0.020 0.000 2.713 172 S HA 0.690 5.160 4.470 0.000 0.000 0.283 172 S C 1.677 176.266 174.600 -0.018 0.000 1.161 172 S CA 0.050 58.235 58.200 -0.025 0.000 0.999 172 S CB 1.574 64.762 63.200 -0.019 0.000 1.039 172 S HN 1.021 nan 8.310 nan 0.000 0.548 173 L N 0.237 121.446 121.223 -0.023 0.000 2.127 173 L HA -0.039 4.301 4.340 0.000 0.000 0.211 173 L C 0.894 177.777 176.870 0.022 0.000 1.089 173 L CA 1.006 55.846 54.840 0.000 0.000 0.757 173 L CB -0.713 41.352 42.059 0.011 0.000 0.899 173 L HN 0.741 nan 8.230 nan 0.000 0.434 174 D N 0.385 120.798 120.400 0.023 0.000 2.502 174 D HA 0.126 4.766 4.640 0.000 0.000 0.249 174 D C 1.179 177.493 176.300 0.024 0.000 1.188 174 D CA 1.328 55.346 54.000 0.030 0.000 0.890 174 D CB 0.612 41.427 40.800 0.026 0.000 1.140 174 D HN 0.363 nan 8.370 nan 0.000 0.505 175 G N 3.030 111.848 108.800 0.030 0.000 2.225 175 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 175 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 175 G C 0.545 175.459 174.900 0.023 0.000 0.988 175 G CA 0.276 45.391 45.100 0.025 0.000 0.625 175 G HN 0.531 nan 8.290 nan 0.000 0.527 176 L N 1.359 122.595 121.223 0.022 0.000 2.436 176 L HA 0.492 4.832 4.340 0.000 0.000 0.265 176 L C 0.658 177.543 176.870 0.025 0.000 1.168 176 L CA -0.192 54.660 54.840 0.020 0.000 0.815 176 L CB 1.013 43.082 42.059 0.016 0.000 1.109 176 L HN 0.095 nan 8.230 nan 0.000 0.462 177 T N 1.865 116.435 114.554 0.026 0.000 2.767 177 T HA 0.425 4.776 4.350 0.000 0.000 0.288 177 T C -0.233 174.488 174.700 0.034 0.000 0.963 177 T CA -0.357 61.761 62.100 0.029 0.000 1.019 177 T CB 1.337 70.222 68.868 0.030 0.000 0.923 177 T HN 0.199 nan 8.240 nan 0.000 0.468 178 V N 4.743 124.671 119.914 0.024 0.000 2.487 178 V HA 0.433 4.553 4.120 0.000 0.000 0.298 178 V C -0.499 175.609 176.094 0.024 0.000 1.028 178 V CA -0.943 61.372 62.300 0.026 0.000 0.860 178 V CB 1.712 33.539 31.823 0.007 0.000 0.991 178 V HN 0.672 nan 8.190 nan 0.000 0.427 179 L N 7.118 128.385 121.223 0.073 0.000 2.264 179 L HA 0.564 4.904 4.340 0.000 0.000 0.287 179 L C -0.368 176.534 176.870 0.053 0.000 1.039 179 L CA 0.197 55.099 54.840 0.104 0.000 0.829 179 L CB 1.301 43.494 42.059 0.223 0.000 1.211 179 L HN 0.447 nan 8.230 nan 0.000 0.427 180 V N 5.753 125.664 119.914 -0.004 0.000 2.348 180 V HA 0.302 4.422 4.120 0.000 0.000 0.270 180 V C 0.157 176.242 176.094 -0.014 0.000 1.037 180 V CA -0.459 61.810 62.300 -0.051 0.000 0.872 180 V CB 1.017 32.792 31.823 -0.080 0.000 1.002 180 V HN 0.807 nan 8.190 nan 0.000 0.464 181 Q N 4.266 124.050 119.800 -0.026 0.000 2.390 181 Q HA 0.558 4.898 4.340 0.000 0.000 0.249 181 Q C 0.170 176.165 176.000 -0.009 0.000 0.996 181 Q CA 0.223 56.045 55.803 0.033 0.000 0.899 181 Q CB 1.000 29.811 28.738 0.121 0.000 1.216 181 Q HN 1.086 nan 8.270 nan 0.000 0.465 182 G N 3.693 112.495 108.800 0.003 0.000 3.380 182 G HA2 -0.133 3.827 3.960 0.000 0.000 0.685 182 G HA3 -0.133 3.827 3.960 0.000 0.000 0.685 182 G C -0.549 174.341 174.900 -0.018 0.000 1.136 182 G CA -0.699 44.398 45.100 -0.004 0.000 1.011 182 G HN 0.702 nan 8.290 nan 0.000 0.471 183 L N 2.839 124.055 121.223 -0.012 0.000 3.064 183 L HA 0.439 4.779 4.340 0.000 0.000 0.233 183 L C 1.663 178.524 176.870 -0.016 0.000 1.333 183 L CA 0.108 54.935 54.840 -0.022 0.000 1.140 183 L CB -0.045 42.002 42.059 -0.020 0.000 1.519 183 L HN 0.714 nan 8.230 nan 0.000 0.493 184 G N -0.356 108.437 108.800 -0.011 0.000 2.546 184 G HA2 0.351 4.311 3.960 0.000 0.000 0.239 184 G HA3 0.351 4.311 3.960 0.000 0.000 0.239 184 G C 1.138 176.038 174.900 -0.000 0.000 1.476 184 G CA 0.337 45.437 45.100 -0.000 0.000 1.064 184 G HN 0.264 nan 8.290 nan 0.000 0.561 185 A N -1.519 121.307 122.820 0.011 0.000 1.883 185 A HA -0.020 4.300 4.320 0.000 0.000 0.217 185 A C 2.487 180.076 177.584 0.008 0.000 1.186 185 A CA 2.476 54.525 52.037 0.019 0.000 0.624 185 A CB -0.776 18.240 19.000 0.028 0.000 0.822 185 A HN 0.453 nan 8.150 nan 0.000 0.444 186 V N -0.556 119.353 119.914 -0.007 0.000 2.331 186 V HA -0.026 4.094 4.120 0.000 0.000 0.242 186 V C 2.856 178.918 176.094 -0.053 0.000 1.034 186 V CA 1.571 63.851 62.300 -0.033 0.000 1.027 186 V CB -1.573 30.230 31.823 -0.033 0.000 0.667 186 V HN 0.578 nan 8.190 nan 0.000 0.457 187 G N 0.506 109.279 108.800 -0.045 0.000 2.469 187 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 187 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 187 G C 1.634 176.495 174.900 -0.065 0.000 1.150 187 G CA 1.170 46.235 45.100 -0.058 0.000 0.763 187 G HN 0.585 nan 8.290 nan 0.000 0.561 188 G N 0.501 109.271 108.800 -0.050 0.000 2.446 188 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 188 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 188 G C 2.153 177.020 174.900 -0.055 0.000 1.168 188 G CA 1.477 46.543 45.100 -0.055 0.000 0.771 188 G HN 0.437 nan 8.290 nan 0.000 0.551 189 S N 0.254 115.929 115.700 -0.041 0.000 2.383 189 S HA -0.077 4.393 4.470 0.000 0.000 0.227 189 S C 2.158 176.657 174.600 -0.168 0.000 1.026 189 S CA 1.018 59.188 58.200 -0.050 0.000 0.981 189 S CB -0.267 62.923 63.200 -0.017 0.000 0.818 189 S HN 0.263 nan 8.310 nan 0.000 0.472 190 L N 2.149 123.268 121.223 -0.173 0.000 2.042 190 L HA -0.062 4.278 4.340 0.000 0.000 0.210 190 L C 2.320 179.085 176.870 -0.174 0.000 1.076 190 L CA 1.922 56.646 54.840 -0.194 0.000 0.749 190 L CB -1.031 40.959 42.059 -0.114 0.000 0.893 190 L HN 0.243 nan 8.230 nan 0.000 0.432 191 A N -1.544 121.195 122.820 -0.135 0.000 1.877 191 A HA -0.205 4.115 4.320 0.000 0.000 0.216 191 A C 2.426 179.944 177.584 -0.110 0.000 1.186 191 A CA 2.023 53.973 52.037 -0.144 0.000 0.620 191 A CB -1.077 17.833 19.000 -0.150 0.000 0.822 191 A HN 0.521 nan 8.150 nan 0.000 0.443 192 S N -0.257 115.393 115.700 -0.083 0.000 2.359 192 S HA -0.142 4.328 4.470 0.000 0.000 0.224 192 S C 1.869 176.393 174.600 -0.126 0.000 1.035 192 S CA 1.607 59.779 58.200 -0.046 0.000 1.018 192 S CB -0.508 62.674 63.200 -0.030 0.000 0.876 192 S HN 0.501 nan 8.310 nan 0.000 0.448 193 L N 0.924 121.952 121.223 -0.326 0.000 2.012 193 L HA -0.177 4.163 4.340 0.000 0.000 0.210 193 L C 2.766 179.405 176.870 -0.385 0.000 1.073 193 L CA 1.394 55.806 54.840 -0.714 0.000 0.748 193 L CB -0.662 40.388 42.059 -1.682 0.000 0.891 193 L HN 0.326 nan 8.230 nan 0.000 0.431 194 A N -0.202 122.542 122.820 -0.127 0.000 1.898 194 A HA -0.136 4.184 4.320 0.000 0.000 0.216 194 A C 2.513 180.168 177.584 0.118 0.000 1.181 194 A CA 1.636 53.794 52.037 0.202 0.000 0.620 194 A CB -0.742 18.331 19.000 0.122 0.000 0.819 194 A HN 0.404 nan 8.150 nan 0.000 0.442 195 A N -0.331 122.514 122.820 0.042 0.000 1.933 195 A HA -0.187 4.133 4.320 0.000 0.000 0.218 195 A C 2.030 179.672 177.584 0.096 0.000 1.175 195 A CA 1.780 53.869 52.037 0.087 0.000 0.628 195 A CB -0.496 18.604 19.000 0.168 0.000 0.814 195 A HN 0.691 nan 8.150 nan 0.000 0.444 196 E N -0.085 120.160 120.200 0.075 0.000 2.150 196 E HA -0.044 4.307 4.350 0.000 0.000 0.193 196 E C 1.720 178.390 176.600 0.117 0.000 0.985 196 E CA 0.791 57.239 56.400 0.080 0.000 0.814 196 E CB -0.190 29.542 29.700 0.054 0.000 0.752 196 E HN 0.518 nan 8.360 nan 0.000 0.466 197 A N -0.026 122.899 122.820 0.175 0.000 2.238 197 A HA 0.243 4.563 4.320 0.000 0.000 0.208 197 A C 1.589 179.239 177.584 0.111 0.000 1.177 197 A CA 0.897 53.042 52.037 0.181 0.000 0.804 197 A CB -0.385 18.783 19.000 0.280 0.000 0.823 197 A HN 0.476 nan 8.150 nan 0.000 0.482 198 G N -2.209 106.650 108.800 0.098 0.000 2.175 198 G HA2 0.097 4.057 3.960 0.000 0.000 0.244 198 G HA3 0.097 4.057 3.960 0.000 0.000 0.244 198 G C 0.459 175.400 174.900 0.067 0.000 0.982 198 G CA 0.217 45.360 45.100 0.073 0.000 0.641 198 G HN 1.553 nan 8.290 nan 0.000 0.527 199 A N -0.038 122.827 122.820 0.075 0.000 2.386 199 A HA 0.643 4.963 4.320 0.000 0.000 0.248 199 A C 0.487 178.101 177.584 0.051 0.000 1.082 199 A CA 0.177 52.247 52.037 0.055 0.000 0.789 199 A CB 0.380 19.410 19.000 0.051 0.000 1.025 199 A HN 0.309 nan 8.150 nan 0.000 0.490 200 Q N 0.730 120.554 119.800 0.041 0.000 2.278 200 Q HA 0.467 4.807 4.340 0.000 0.000 0.257 200 Q C -1.119 174.889 176.000 0.013 0.000 0.928 200 Q CA 0.039 55.873 55.803 0.051 0.000 0.932 200 Q CB 1.442 30.209 28.738 0.049 0.000 1.221 200 Q HN 0.604 nan 8.270 nan 0.000 0.434 201 L N 3.317 124.528 121.223 -0.020 0.000 2.295 201 L HA 0.486 4.826 4.340 0.000 0.000 0.285 201 L C -0.209 176.637 176.870 -0.040 0.000 1.035 201 L CA -0.452 54.307 54.840 -0.135 0.000 0.806 201 L CB 0.980 42.724 42.059 -0.525 0.000 1.214 201 L HN 0.309 nan 8.230 nan 0.000 0.426 202 L N 4.434 125.644 121.223 -0.022 0.000 2.317 202 L HA 0.742 5.082 4.340 0.000 0.000 0.281 202 L C -0.342 176.532 176.870 0.007 0.000 1.024 202 L CA -0.920 53.932 54.840 0.019 0.000 0.810 202 L CB 1.809 43.891 42.059 0.039 0.000 1.240 202 L HN 0.402 nan 8.230 nan 0.000 0.427 203 V N -0.102 119.829 119.914 0.028 0.000 3.007 203 V HA 1.027 5.147 4.120 0.000 0.000 0.311 203 V C -0.681 175.437 176.094 0.039 0.000 1.120 203 V CA -0.617 61.696 62.300 0.022 0.000 0.980 203 V CB 1.834 33.667 31.823 0.017 0.000 1.033 203 V HN 0.883 nan 8.190 nan 0.000 0.429 204 A N 1.737 124.580 122.820 0.038 0.000 2.520 204 A HA 0.904 5.224 4.320 0.000 0.000 0.298 204 A C -1.373 176.231 177.584 0.033 0.000 1.051 204 A CA -0.293 51.769 52.037 0.042 0.000 0.690 204 A CB 1.949 20.982 19.000 0.056 0.000 1.281 204 A HN 1.128 nan 8.150 nan 0.000 0.402 205 D N 0.139 120.557 120.400 0.030 0.000 2.663 205 D HA 0.295 4.935 4.640 0.000 0.000 0.233 205 D C 0.817 177.130 176.300 0.021 0.000 1.240 205 D CA 0.524 54.539 54.000 0.024 0.000 0.774 205 D CB 1.992 42.803 40.800 0.020 0.000 1.443 205 D HN 0.557 nan 8.370 nan 0.000 0.441 206 T N -1.252 113.312 114.554 0.017 0.000 3.055 206 T HA -0.019 4.331 4.350 0.000 0.000 0.265 206 T C 0.651 175.355 174.700 0.006 0.000 1.111 206 T CA 0.268 62.374 62.100 0.011 0.000 1.118 206 T CB 0.100 68.973 68.868 0.009 0.000 0.909 206 T HN 0.220 nan 8.240 nan 0.000 0.501 207 D N 2.835 123.241 120.400 0.009 0.000 2.352 207 D HA 0.103 4.743 4.640 0.000 0.000 0.245 207 D C 1.469 177.779 176.300 0.017 0.000 1.224 207 D CA 0.161 54.166 54.000 0.009 0.000 0.879 207 D CB 1.545 42.354 40.800 0.014 0.000 1.057 207 D HN 0.367 nan 8.370 nan 0.000 0.491 208 T N 0.947 115.508 114.554 0.012 0.000 2.833 208 T HA -0.165 4.185 4.350 0.000 0.000 0.269 208 T C 1.520 176.237 174.700 0.029 0.000 1.054 208 T CA 0.817 62.928 62.100 0.018 0.000 1.135 208 T CB -0.006 68.868 68.868 0.009 0.000 0.869 208 T HN 0.473 nan 8.240 nan 0.000 0.466 209 E N 1.052 121.268 120.200 0.028 0.000 2.051 209 E HA -0.165 4.185 4.350 0.000 0.000 0.192 209 E C 2.581 179.229 176.600 0.081 0.000 0.991 209 E CA 0.936 57.361 56.400 0.042 0.000 0.799 209 E CB -0.050 29.669 29.700 0.031 0.000 0.748 209 E HN 0.454 nan 8.360 nan 0.000 0.449 210 R N -0.156 120.387 120.500 0.072 0.000 2.096 210 R HA -0.161 4.180 4.340 0.000 0.000 0.240 210 R C 2.405 178.752 176.300 0.080 0.000 1.139 210 R CA 1.459 57.606 56.100 0.080 0.000 0.952 210 R CB -0.413 29.913 30.300 0.043 0.000 0.854 210 R HN 0.079 nan 8.270 nan 0.000 0.436 211 V N 0.588 120.539 119.914 0.062 0.000 2.343 211 V HA -0.256 3.864 4.120 0.000 0.000 0.247 211 V C 2.329 178.471 176.094 0.080 0.000 1.051 211 V CA 1.968 64.305 62.300 0.062 0.000 1.036 211 V CB -0.796 31.055 31.823 0.046 0.000 0.654 211 V HN 0.473 nan 8.190 nan 0.000 0.451 212 A N -0.913 121.955 122.820 0.080 0.000 1.908 212 A HA -0.314 4.006 4.320 0.000 0.000 0.218 212 A C 2.150 179.810 177.584 0.127 0.000 1.181 212 A CA 2.262 54.345 52.037 0.077 0.000 0.627 212 A CB -0.984 18.047 19.000 0.050 0.000 0.818 212 A HN 0.767 nan 8.150 nan 0.000 0.445 213 H N -0.610 118.468 119.070 0.013 0.000 2.319 213 H HA -0.092 4.464 4.556 0.000 0.000 0.299 213 H C 2.335 177.671 175.328 0.014 0.000 1.092 213 H CA 1.240 57.294 56.048 0.010 0.000 1.302 213 H CB -0.045 29.727 29.762 0.016 0.000 1.373 213 H HN 0.464 nan 8.280 nan 0.000 0.497 214 A N 0.329 123.218 122.820 0.116 0.000 1.908 214 A HA -0.155 4.165 4.320 0.000 0.000 0.218 214 A C 2.660 180.277 177.584 0.054 0.000 1.181 214 A CA 1.706 53.798 52.037 0.093 0.000 0.627 214 A CB -0.917 18.174 19.000 0.151 0.000 0.818 214 A HN 0.344 nan 8.150 nan 0.000 0.445 215 V N -0.122 119.835 119.914 0.072 0.000 2.343 215 V HA -0.271 3.849 4.120 0.000 0.000 0.247 215 V C 3.047 179.138 176.094 -0.005 0.000 1.051 215 V CA 1.918 64.241 62.300 0.038 0.000 1.036 215 V CB -1.265 30.586 31.823 0.046 0.000 0.654 215 V HN 0.630 nan 8.190 nan 0.000 0.451 216 A N -0.298 122.539 122.820 0.028 0.000 1.986 216 A HA -0.158 4.162 4.320 0.000 0.000 0.220 216 A C 2.032 179.600 177.584 -0.027 0.000 1.171 216 A CA 1.688 53.735 52.037 0.016 0.000 0.640 216 A CB -0.538 18.493 19.000 0.052 0.000 0.811 216 A HN 0.567 nan 8.150 nan 0.000 0.451 217 L N -1.553 119.622 121.223 -0.081 0.000 2.591 217 L HA 0.236 4.576 4.340 0.000 0.000 0.228 217 L C 1.608 178.230 176.870 -0.415 0.000 1.133 217 L CA 0.483 55.189 54.840 -0.224 0.000 0.880 217 L CB -0.195 41.708 42.059 -0.260 0.000 1.033 217 L HN 0.579 nan 8.230 nan 0.000 0.450 218 G N -1.272 107.358 108.800 -0.283 0.000 2.176 218 G HA2 -0.206 3.754 3.960 0.000 0.000 0.232 218 G HA3 -0.206 3.754 3.960 0.000 0.000 0.232 218 G C 0.177 175.003 174.900 -0.124 0.000 0.986 218 G CA -0.433 44.548 45.100 -0.199 0.000 0.643 218 G HN 0.346 nan 8.290 nan 0.000 0.522 219 H N 0.569 119.651 119.070 0.020 0.000 2.546 219 H HA 0.603 5.159 4.556 0.000 0.000 0.365 219 H C 0.206 175.546 175.328 0.020 0.000 1.220 219 H CA 0.471 56.529 56.048 0.017 0.000 1.386 219 H CB 0.772 30.539 29.762 0.008 0.000 1.510 219 H HN 0.089 nan 8.280 nan 0.000 0.591 220 T N 1.286 115.941 114.554 0.169 0.000 2.758 220 T HA 0.520 4.870 4.350 0.000 0.000 0.285 220 T C 0.333 175.079 174.700 0.078 0.000 0.981 220 T CA -0.713 61.443 62.100 0.094 0.000 0.965 220 T CB 0.777 69.686 68.868 0.070 0.000 0.927 220 T HN 0.680 nan 8.240 nan 0.000 0.448 221 A N 3.335 126.193 122.820 0.064 0.000 2.371 221 A HA 0.658 4.978 4.320 0.000 0.000 0.257 221 A C -0.159 177.449 177.584 0.041 0.000 1.089 221 A CA -0.446 51.622 52.037 0.052 0.000 0.794 221 A CB 0.390 19.418 19.000 0.046 0.000 1.029 221 A HN 0.675 nan 8.150 nan 0.000 0.488 222 V N 1.321 121.259 119.914 0.039 0.000 2.588 222 V HA 0.588 4.708 4.120 0.000 0.000 0.304 222 V C 0.609 176.721 176.094 0.029 0.000 1.042 222 V CA -0.430 61.890 62.300 0.033 0.000 0.877 222 V CB 1.419 33.265 31.823 0.039 0.000 0.996 222 V HN 1.246 nan 8.190 nan 0.000 0.425 223 A N 4.014 126.847 122.820 0.021 0.000 2.425 223 A HA 0.513 4.833 4.320 0.000 0.000 0.249 223 A C 1.215 178.809 177.584 0.017 0.000 1.084 223 A CA -0.247 51.800 52.037 0.017 0.000 0.781 223 A CB 0.145 19.152 19.000 0.011 0.000 1.019 223 A HN 0.936 nan 8.150 nan 0.000 0.490 224 L N 1.151 122.385 121.223 0.018 0.000 2.021 224 L HA -0.269 4.071 4.340 0.000 0.000 0.215 224 L C 2.633 179.510 176.870 0.011 0.000 1.074 224 L CA 1.995 56.847 54.840 0.019 0.000 0.760 224 L CB -0.712 41.357 42.059 0.016 0.000 0.889 224 L HN 0.904 nan 8.230 nan 0.000 0.433 225 E N -0.157 120.046 120.200 0.004 0.000 2.160 225 E HA -0.234 4.116 4.350 0.000 0.000 0.195 225 E C 1.155 177.750 176.600 -0.009 0.000 0.991 225 E CA 1.483 57.881 56.400 -0.003 0.000 0.810 225 E CB -0.520 29.178 29.700 -0.003 0.000 0.742 225 E HN 0.595 nan 8.360 nan 0.000 0.466 226 D N 0.888 121.285 120.400 -0.005 0.000 2.348 226 D HA 0.032 4.672 4.640 0.000 0.000 0.211 226 D C 2.073 178.361 176.300 -0.020 0.000 0.998 226 D CA 0.154 54.147 54.000 -0.012 0.000 0.873 226 D CB 0.253 41.051 40.800 -0.004 0.000 0.925 226 D HN 0.017 nan 8.370 nan 0.000 0.524 227 V N 1.482 121.392 119.914 -0.008 0.000 2.250 227 V HA -0.259 3.861 4.120 0.000 0.000 0.250 227 V C 2.372 178.411 176.094 -0.092 0.000 1.060 227 V CA 1.481 63.779 62.300 -0.004 0.000 1.030 227 V CB -0.413 31.438 31.823 0.048 0.000 0.643 227 V HN 0.263 nan 8.190 nan 0.000 0.445 228 L N -0.229 120.918 121.223 -0.127 0.000 2.599 228 L HA 0.044 4.384 4.340 0.000 0.000 0.230 228 L C 1.615 178.374 176.870 -0.184 0.000 1.141 228 L CA 0.574 55.275 54.840 -0.233 0.000 0.877 228 L CB -0.204 41.741 42.059 -0.190 0.000 1.009 228 L HN 0.293 nan 8.230 nan 0.000 0.447 229 S N -2.176 113.455 115.700 -0.115 0.000 2.559 229 S HA 0.092 4.562 4.470 0.000 0.000 0.226 229 S C 0.711 175.271 174.600 -0.066 0.000 1.000 229 S CA -0.257 57.893 58.200 -0.083 0.000 0.948 229 S CB 0.451 63.618 63.200 -0.055 0.000 0.870 229 S HN 0.180 nan 8.310 nan 0.000 0.497 230 T N 5.550 120.063 114.554 -0.068 0.000 2.729 230 T HA 0.317 4.667 4.350 0.000 0.000 0.296 230 T C -2.628 172.053 174.700 -0.032 0.000 0.928 230 T CA -1.177 60.903 62.100 -0.035 0.000 1.045 230 T CB 0.696 69.559 68.868 -0.009 0.000 0.902 230 T HN 0.047 nan 8.240 nan 0.000 0.500 231 P HA 0.339 nan 4.420 nan 0.000 0.268 231 P C -0.473 176.834 177.300 0.010 0.000 1.204 231 P CA -0.473 62.621 63.100 -0.010 0.000 0.768 231 P CB 0.151 31.847 31.700 -0.007 0.000 0.842 232 C N 0.434 119.746 119.300 0.020 0.000 3.306 232 C HA 0.397 4.857 4.460 0.000 0.000 0.335 232 C C 0.898 175.914 174.990 0.044 0.000 1.382 232 C CA -0.622 58.421 59.018 0.042 0.000 1.254 232 C CB 1.278 29.064 27.740 0.077 0.000 1.555 232 C HN 0.448 nan 8.230 nan 0.000 0.463 233 D N 0.297 120.724 120.400 0.045 0.000 2.144 233 D HA 0.096 4.736 4.640 0.000 0.000 0.207 233 D C 0.425 176.762 176.300 0.061 0.000 0.970 233 D CA 1.668 55.691 54.000 0.039 0.000 0.853 233 D CB 0.353 41.169 40.800 0.027 0.000 1.007 233 D HN 0.483 nan 8.370 nan 0.000 0.469 234 V N 1.356 121.316 119.914 0.076 0.000 2.555 234 V HA 0.271 4.391 4.120 0.000 0.000 0.302 234 V C -0.796 175.398 176.094 0.168 0.000 1.038 234 V CA -0.919 61.441 62.300 0.100 0.000 0.887 234 V CB 2.190 34.046 31.823 0.054 0.000 0.991 234 V HN -0.044 nan 8.190 nan 0.000 0.434 235 F N 4.439 124.406 119.950 0.029 0.000 2.388 235 F HA 0.771 5.298 4.527 0.000 0.000 0.358 235 F C 0.230 176.055 175.800 0.043 0.000 1.122 235 F CA -1.149 56.869 58.000 0.029 0.000 1.056 235 F CB 1.132 40.149 39.000 0.028 0.000 1.155 235 F HN 0.528 nan 8.300 nan 0.000 0.461 236 A N 8.597 131.071 122.820 -0.576 0.000 2.644 236 A HA 0.542 4.862 4.320 0.000 0.000 0.343 236 A C -2.835 174.354 177.584 -0.657 0.000 1.324 236 A CA -1.601 50.145 52.037 -0.485 0.000 0.846 236 A CB -0.381 18.494 19.000 -0.208 0.000 1.128 236 A HN 0.463 nan 8.150 nan 0.000 0.484 237 P HA 0.234 nan 4.420 nan 0.000 0.275 237 P C -0.045 177.134 177.300 -0.201 0.000 1.276 237 P CA 0.031 62.840 63.100 -0.485 0.000 0.782 237 P CB 0.649 32.155 31.700 -0.323 0.000 0.851 238 C N 3.317 122.542 119.300 -0.125 0.000 3.098 238 C HA 0.559 5.019 4.460 0.000 0.000 0.265 238 C C 1.387 176.362 174.990 -0.026 0.000 1.572 238 C CA 0.216 59.194 59.018 -0.067 0.000 1.788 238 C CB -0.745 26.953 27.740 -0.070 0.000 2.982 238 C HN 0.571 nan 8.230 nan 0.000 0.532 239 A N 1.424 124.238 122.820 -0.010 0.000 3.324 239 A HA 0.815 5.135 4.320 0.000 0.000 0.196 239 A C 0.525 178.122 177.584 0.022 0.000 1.506 239 A CA -0.090 51.953 52.037 0.011 0.000 1.687 239 A CB -0.258 18.754 19.000 0.020 0.000 1.570 239 A HN 0.305 nan 8.150 nan 0.000 0.533 240 M N 0.469 120.086 119.600 0.028 0.000 2.198 240 M HA 0.507 4.987 4.480 0.000 0.000 0.315 240 M C 0.416 176.744 176.300 0.047 0.000 1.134 240 M CA 0.286 55.605 55.300 0.032 0.000 1.171 240 M CB -0.958 31.654 32.600 0.020 0.000 1.413 240 M HN 0.584 nan 8.290 nan 0.000 0.467 241 G N -0.544 108.287 108.800 0.052 0.000 2.543 241 G HA2 0.479 4.439 3.960 0.000 0.000 0.290 241 G HA3 0.479 4.439 3.960 0.000 0.000 0.290 241 G C 0.607 175.545 174.900 0.062 0.000 1.310 241 G CA -0.407 44.733 45.100 0.067 0.000 1.025 241 G HN 1.627 nan 8.290 nan 0.000 0.502 242 G N -2.179 106.661 108.800 0.066 0.000 2.258 242 G HA2 -0.184 3.776 3.960 0.000 0.000 0.274 242 G HA3 -0.184 3.776 3.960 0.000 0.000 0.274 242 G C 1.145 176.076 174.900 0.051 0.000 1.021 242 G CA 1.423 46.555 45.100 0.053 0.000 0.798 242 G HN 1.713 nan 8.290 nan 0.000 0.507 243 V N -2.242 117.716 119.914 0.074 0.000 2.453 243 V HA 0.236 4.356 4.120 0.000 0.000 0.247 243 V C 1.731 177.862 176.094 0.062 0.000 1.048 243 V CA 1.536 63.890 62.300 0.091 0.000 1.049 243 V CB -0.243 31.689 31.823 0.182 0.000 0.672 243 V HN 0.454 nan 8.190 nan 0.000 0.457 244 I N 3.553 124.155 120.570 0.054 0.000 2.241 244 I HA 0.231 4.401 4.170 0.000 0.000 0.294 244 I C 0.875 176.984 176.117 -0.013 0.000 1.145 244 I CA 0.002 61.306 61.300 0.008 0.000 1.261 244 I CB 0.274 38.266 38.000 -0.015 0.000 1.475 244 I HN 0.386 nan 8.210 nan 0.000 0.533 245 T N -0.074 114.473 114.554 -0.011 0.000 2.788 245 T HA 0.143 4.493 4.350 0.000 0.000 0.280 245 T C 1.343 176.034 174.700 -0.016 0.000 0.984 245 T CA -0.494 61.601 62.100 -0.009 0.000 0.972 245 T CB 1.256 70.121 68.868 -0.006 0.000 1.039 245 T HN 0.405 nan 8.240 nan 0.000 0.530 246 T N 0.874 115.423 114.554 -0.009 0.000 2.665 246 T HA -0.121 4.229 4.350 0.000 0.000 0.268 246 T C 1.851 176.542 174.700 -0.015 0.000 1.035 246 T CA 2.081 64.176 62.100 -0.009 0.000 1.151 246 T CB -0.531 68.337 68.868 -0.001 0.000 0.862 246 T HN 0.759 nan 8.240 nan 0.000 0.438 247 E N 0.368 120.559 120.200 -0.015 0.000 2.077 247 E HA -0.062 4.288 4.350 0.000 0.000 0.193 247 E C 2.311 178.892 176.600 -0.032 0.000 0.989 247 E CA 0.704 57.092 56.400 -0.020 0.000 0.800 247 E CB -0.467 29.222 29.700 -0.018 0.000 0.746 247 E HN 0.228 nan 8.360 nan 0.000 0.452 248 V N 0.862 120.753 119.914 -0.038 0.000 2.427 248 V HA -0.230 3.890 4.120 0.000 0.000 0.248 248 V C 2.173 178.228 176.094 -0.065 0.000 1.051 248 V CA 1.651 63.914 62.300 -0.061 0.000 1.048 248 V CB -0.726 31.056 31.823 -0.067 0.000 0.666 248 V HN 0.355 nan 8.190 nan 0.000 0.456 249 A N -0.177 122.614 122.820 -0.048 0.000 1.978 249 A HA -0.224 4.097 4.320 0.000 0.000 0.220 249 A C 2.371 179.934 177.584 -0.034 0.000 1.170 249 A CA 1.609 53.620 52.037 -0.042 0.000 0.636 249 A CB -0.471 18.509 19.000 -0.032 0.000 0.810 249 A HN 0.498 nan 8.150 nan 0.000 0.448 250 R N -0.850 119.631 120.500 -0.030 0.000 2.115 250 R HA -0.081 4.259 4.340 0.000 0.000 0.230 250 R C 1.952 178.233 176.300 -0.032 0.000 1.111 250 R CA 1.770 57.855 56.100 -0.025 0.000 0.976 250 R CB -0.327 29.960 30.300 -0.021 0.000 0.870 250 R HN 0.743 nan 8.270 nan 0.000 0.445 251 T N -2.286 112.242 114.554 -0.044 0.000 3.023 251 T HA 0.141 4.491 4.350 0.000 0.000 0.253 251 T C 0.605 175.264 174.700 -0.069 0.000 1.038 251 T CA -0.448 61.622 62.100 -0.050 0.000 0.962 251 T CB 0.103 68.941 68.868 -0.050 0.000 1.018 251 T HN -0.094 nan 8.240 nan 0.000 0.521 252 L N 3.317 124.489 121.223 -0.086 0.000 2.601 252 L HA 0.255 4.595 4.340 0.000 0.000 0.277 252 L C -0.029 176.792 176.870 -0.081 0.000 1.219 252 L CA 0.503 55.270 54.840 -0.121 0.000 0.915 252 L CB 0.261 42.242 42.059 -0.130 0.000 1.160 252 L HN 0.124 nan 8.230 nan 0.000 0.494 253 D N 4.698 125.047 120.400 -0.086 0.000 2.622 253 D HA 0.322 4.962 4.640 0.000 0.000 0.262 253 D C -0.873 175.410 176.300 -0.028 0.000 1.189 253 D CA -0.170 53.800 54.000 -0.049 0.000 0.985 253 D CB -0.022 40.751 40.800 -0.045 0.000 0.994 253 D HN 0.628 nan 8.370 nan 0.000 0.513 254 C N -1.035 118.260 119.300 -0.008 0.000 3.332 254 C HA 0.669 5.129 4.460 0.000 0.000 0.329 254 C C 1.265 176.274 174.990 0.031 0.000 1.434 254 C CA -0.629 58.406 59.018 0.028 0.000 1.314 254 C CB 1.576 29.364 27.740 0.079 0.000 1.664 254 C HN 0.161 nan 8.230 nan 0.000 0.457 255 S N -0.481 115.241 115.700 0.038 0.000 2.497 255 S HA 0.314 4.784 4.470 0.000 0.000 0.221 255 S C 0.278 174.900 174.600 0.037 0.000 1.037 255 S CA 0.309 58.523 58.200 0.023 0.000 0.920 255 S CB 0.195 63.398 63.200 0.004 0.000 0.800 255 S HN 0.732 nan 8.310 nan 0.000 0.505 256 V N 1.669 121.624 119.914 0.067 0.000 2.841 256 V HA 0.523 4.643 4.120 0.000 0.000 0.310 256 V C -1.065 175.121 176.094 0.154 0.000 1.090 256 V CA -0.702 61.648 62.300 0.084 0.000 0.930 256 V CB 2.223 34.073 31.823 0.045 0.000 1.014 256 V HN -0.015 nan 8.190 nan 0.000 0.425 257 V N 2.935 122.973 119.914 0.207 0.000 2.444 257 V HA 0.896 5.016 4.120 0.000 0.000 0.294 257 V C -0.024 176.193 176.094 0.204 0.000 1.022 257 V CA -0.253 62.212 62.300 0.274 0.000 0.850 257 V CB 1.484 33.550 31.823 0.405 0.000 0.992 257 V HN 1.081 nan 8.190 nan 0.000 0.426 258 A N 3.793 126.654 122.820 0.068 0.000 2.550 258 A HA 0.866 5.186 4.320 0.000 0.000 0.282 258 A C -0.179 177.370 177.584 -0.059 0.000 1.071 258 A CA 0.204 52.246 52.037 0.009 0.000 0.838 258 A CB 1.231 20.234 19.000 0.005 0.000 1.361 258 A HN 1.138 nan 8.150 nan 0.000 0.408 259 G N -0.365 108.398 108.800 -0.061 0.000 2.921 259 G HA2 0.715 4.675 3.960 0.000 0.000 0.291 259 G HA3 0.715 4.675 3.960 0.000 0.000 0.291 259 G C 0.482 175.348 174.900 -0.056 0.000 1.370 259 G CA 0.222 45.262 45.100 -0.100 0.000 0.847 259 G HN 1.455 nan 8.290 nan 0.000 0.532 260 A N -1.130 121.657 122.820 -0.056 0.000 2.115 260 A HA 0.701 5.021 4.320 0.000 0.000 0.211 260 A C 1.584 179.170 177.584 0.002 0.000 1.169 260 A CA 1.293 53.314 52.037 -0.027 0.000 0.787 260 A CB -0.571 18.410 19.000 -0.032 0.000 0.858 260 A HN 1.816 nan 8.150 nan 0.000 0.474 261 A N 1.382 124.202 122.820 -0.001 0.000 2.555 261 A HA 0.348 4.668 4.320 0.000 0.000 0.233 261 A C -0.071 177.553 177.584 0.066 0.000 1.060 261 A CA -0.208 51.846 52.037 0.030 0.000 0.759 261 A CB -0.082 18.932 19.000 0.024 0.000 0.995 261 A HN 0.524 nan 8.150 nan 0.000 0.506 262 N N 1.913 120.660 118.700 0.078 0.000 2.530 262 N HA 0.123 4.863 4.740 0.000 0.000 0.277 262 N C -0.315 175.264 175.510 0.116 0.000 1.168 262 N CA -0.245 52.868 53.050 0.106 0.000 0.979 262 N CB 0.357 38.909 38.487 0.109 0.000 1.141 262 N HN 0.591 nan 8.380 nan 0.000 0.459 263 N N -0.028 118.761 118.700 0.147 0.000 2.686 263 N HA -0.142 4.598 4.740 0.000 0.000 0.261 263 N C 0.946 176.530 175.510 0.123 0.000 1.001 263 N CA 0.173 53.310 53.050 0.146 0.000 0.764 263 N CB -1.219 37.338 38.487 0.116 0.000 0.898 263 N HN 0.336 nan 8.380 nan 0.000 0.544 264 V N -0.242 119.757 119.914 0.143 0.000 2.332 264 V HA -0.182 3.938 4.120 0.000 0.000 0.248 264 V C 1.498 177.624 176.094 0.052 0.000 1.055 264 V CA 1.264 63.631 62.300 0.111 0.000 1.038 264 V CB -0.075 31.848 31.823 0.166 0.000 0.651 264 V HN 0.442 nan 8.190 nan 0.000 0.450 265 I N 0.570 121.154 120.570 0.023 0.000 2.396 265 I HA 0.210 4.380 4.170 0.000 0.000 0.289 265 I C 1.293 177.423 176.117 0.021 0.000 1.056 265 I CA 0.380 61.660 61.300 -0.035 0.000 1.365 265 I CB 0.434 38.381 38.000 -0.089 0.000 1.407 265 I HN 0.126 nan 8.210 nan 0.000 0.509 266 A N 5.984 128.812 122.820 0.013 0.000 1.930 266 A HA -0.046 4.274 4.320 0.000 0.000 0.215 266 A C 0.421 178.023 177.584 0.029 0.000 1.176 266 A CA 1.018 53.071 52.037 0.027 0.000 0.632 266 A CB -0.262 18.751 19.000 0.021 0.000 0.819 266 A HN 0.827 nan 8.150 nan 0.000 0.445 267 D N -3.432 116.980 120.400 0.020 0.000 2.645 267 D HA 0.362 5.002 4.640 0.000 0.000 0.228 267 D C 0.271 176.586 176.300 0.025 0.000 1.148 267 D CA -0.337 53.678 54.000 0.025 0.000 0.860 267 D CB 0.913 41.725 40.800 0.020 0.000 1.548 267 D HN 0.086 nan 8.370 nan 0.000 0.460 268 E N 0.695 120.916 120.200 0.035 0.000 2.085 268 E HA -0.283 4.067 4.350 0.000 0.000 0.194 268 E C 1.870 178.490 176.600 0.033 0.000 0.994 268 E CA 1.462 57.885 56.400 0.040 0.000 0.801 268 E CB -0.196 29.530 29.700 0.045 0.000 0.743 268 E HN 0.558 nan 8.360 nan 0.000 0.453 269 A N 1.095 123.931 122.820 0.027 0.000 1.978 269 A HA -0.157 4.163 4.320 0.000 0.000 0.220 269 A C 2.381 179.977 177.584 0.019 0.000 1.170 269 A CA 1.822 53.874 52.037 0.025 0.000 0.636 269 A CB -0.777 18.235 19.000 0.019 0.000 0.810 269 A HN 0.444 nan 8.150 nan 0.000 0.448 270 A N -0.640 122.183 122.820 0.006 0.000 1.883 270 A HA -0.141 4.179 4.320 0.000 0.000 0.217 270 A C 2.491 180.064 177.584 -0.019 0.000 1.186 270 A CA 2.265 54.294 52.037 -0.014 0.000 0.624 270 A CB -1.077 17.904 19.000 -0.032 0.000 0.822 270 A HN 0.634 nan 8.150 nan 0.000 0.444 271 S N -0.183 115.510 115.700 -0.012 0.000 2.359 271 S HA -0.226 4.244 4.470 0.000 0.000 0.224 271 S C 1.719 176.362 174.600 0.072 0.000 1.035 271 S CA 1.880 60.086 58.200 0.009 0.000 1.018 271 S CB -0.601 62.627 63.200 0.045 0.000 0.876 271 S HN 0.577 nan 8.310 nan 0.000 0.448 272 D N 1.120 121.564 120.400 0.073 0.000 2.123 272 D HA -0.074 4.566 4.640 0.000 0.000 0.196 272 D C 1.936 178.306 176.300 0.116 0.000 0.992 272 D CA 1.330 55.395 54.000 0.109 0.000 0.833 272 D CB -0.483 40.364 40.800 0.078 0.000 0.954 272 D HN 0.482 nan 8.370 nan 0.000 0.455 273 I N 0.667 121.276 120.570 0.064 0.000 2.179 273 I HA -0.244 3.926 4.170 0.000 0.000 0.242 273 I C 2.520 178.666 176.117 0.048 0.000 1.088 273 I CA 0.709 62.035 61.300 0.042 0.000 1.357 273 I CB -0.184 37.826 38.000 0.016 0.000 1.051 273 I HN -0.026 nan 8.210 nan 0.000 0.409 274 L N -0.237 121.018 121.223 0.053 0.000 2.042 274 L HA -0.285 4.055 4.340 0.000 0.000 0.210 274 L C 2.759 179.697 176.870 0.114 0.000 1.076 274 L CA 1.614 56.492 54.840 0.063 0.000 0.749 274 L CB -0.902 41.188 42.059 0.052 0.000 0.893 274 L HN 0.354 nan 8.230 nan 0.000 0.432 275 H N 0.110 119.209 119.070 0.048 0.000 2.321 275 H HA -0.135 4.421 4.556 0.000 0.000 0.300 275 H C 2.112 177.462 175.328 0.036 0.000 1.087 275 H CA 1.640 57.723 56.048 0.058 0.000 1.319 275 H CB 0.010 29.817 29.762 0.073 0.000 1.379 275 H HN 0.273 nan 8.280 nan 0.000 0.501 276 A N 0.830 123.645 122.820 -0.007 0.000 1.933 276 A HA -0.121 4.199 4.320 0.000 0.000 0.218 276 A C 2.291 179.827 177.584 -0.079 0.000 1.175 276 A CA 1.468 53.453 52.037 -0.087 0.000 0.628 276 A CB -0.325 18.668 19.000 -0.011 0.000 0.814 276 A HN 0.489 nan 8.150 nan 0.000 0.444 277 R N -1.264 119.215 120.500 -0.035 0.000 2.323 277 R HA 0.141 4.481 4.340 0.000 0.000 0.198 277 R C 1.208 177.485 176.300 -0.038 0.000 0.988 277 R CA 0.534 56.616 56.100 -0.030 0.000 1.041 277 R CB -0.190 30.102 30.300 -0.013 0.000 0.926 277 R HN 0.709 nan 8.270 nan 0.000 0.476 278 G N 1.540 110.305 108.800 -0.058 0.000 2.136 278 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 278 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 278 G C 0.128 175.019 174.900 -0.014 0.000 0.989 278 G CA -0.252 44.817 45.100 -0.053 0.000 0.682 278 G HN 0.269 nan 8.290 nan 0.000 0.522 279 I N 0.974 121.557 120.570 0.021 0.000 2.297 279 I HA 0.314 4.484 4.170 0.000 0.000 0.291 279 I C 0.461 176.631 176.117 0.088 0.000 1.033 279 I CA -0.944 60.384 61.300 0.047 0.000 1.253 279 I CB 1.153 39.186 38.000 0.055 0.000 1.396 279 I HN 0.064 nan 8.210 nan 0.000 0.476 280 L N 9.153 130.405 121.223 0.049 0.000 2.369 280 L HA 0.148 4.488 4.340 0.000 0.000 0.279 280 L C -0.760 176.191 176.870 0.135 0.000 1.108 280 L CA 0.183 55.036 54.840 0.021 0.000 0.852 280 L CB -0.018 41.936 42.059 -0.176 0.000 1.169 280 L HN 0.374 nan 8.230 nan 0.000 0.452 281 Y N 5.232 125.579 120.300 0.079 0.000 2.341 281 Y HA 0.670 5.220 4.550 0.000 0.000 0.337 281 Y C -0.217 175.808 175.900 0.207 0.000 1.014 281 Y CA -1.302 56.870 58.100 0.120 0.000 1.111 281 Y CB 1.296 39.822 38.460 0.110 0.000 1.194 281 Y HN 0.723 nan 8.280 nan 0.000 0.462 282 A N 8.963 131.599 122.820 -0.307 0.000 2.316 282 A HA 0.513 4.833 4.320 0.000 0.000 0.311 282 A C -2.684 174.324 177.584 -0.961 0.000 1.339 282 A CA -1.840 49.985 52.037 -0.353 0.000 0.960 282 A CB -0.563 18.374 19.000 -0.105 0.000 1.152 282 A HN 0.631 nan 8.150 nan 0.000 0.547 283 P HA -0.017 nan 4.420 nan 0.000 0.262 283 P C 0.099 177.038 177.300 -0.603 0.000 1.182 283 P CA 0.262 62.777 63.100 -0.975 0.000 0.761 283 P CB 0.661 31.850 31.700 -0.851 0.000 0.795 284 D N 4.138 124.413 120.400 -0.208 0.000 2.133 284 D HA -0.289 4.351 4.640 0.000 0.000 0.192 284 D C 1.434 177.707 176.300 -0.045 0.000 1.001 284 D CA 1.716 55.698 54.000 -0.030 0.000 0.844 284 D CB -1.538 39.355 40.800 0.156 0.000 0.944 284 D HN 0.507 nan 8.370 nan 0.000 0.447 285 F N 0.068 120.026 119.950 0.013 0.000 2.408 285 F HA 0.042 4.569 4.527 0.000 0.000 0.300 285 F C 1.750 177.535 175.800 -0.025 0.000 1.090 285 F CA 0.363 58.369 58.000 0.010 0.000 1.427 285 F CB -0.587 38.432 39.000 0.031 0.000 1.070 285 F HN -0.047 nan 8.300 nan 0.000 0.549 286 V N 0.622 120.266 119.914 -0.450 0.000 2.521 286 V HA 0.101 4.221 4.120 0.000 0.000 0.239 286 V C 2.810 178.787 176.094 -0.194 0.000 1.053 286 V CA 1.155 63.269 62.300 -0.310 0.000 1.073 286 V CB -0.861 30.666 31.823 -0.494 0.000 0.746 286 V HN 0.430 nan 8.190 nan 0.000 0.476 287 A N 2.015 124.696 122.820 -0.232 0.000 1.933 287 A HA -0.208 4.113 4.320 0.000 0.000 0.218 287 A C 1.792 179.326 177.584 -0.083 0.000 1.175 287 A CA 2.175 54.120 52.037 -0.155 0.000 0.628 287 A CB -0.685 18.216 19.000 -0.165 0.000 0.814 287 A HN 0.754 nan 8.150 nan 0.000 0.444 288 N N -0.362 118.309 118.700 -0.048 0.000 2.268 288 N HA 0.330 5.070 4.740 0.000 0.000 0.204 288 N C 0.886 176.403 175.510 0.012 0.000 1.124 288 N CA 0.769 53.812 53.050 -0.012 0.000 0.838 288 N CB -0.359 38.136 38.487 0.013 0.000 0.994 288 N HN 0.245 nan 8.380 nan 0.000 0.489 289 A N -0.027 122.799 122.820 0.010 0.000 2.259 289 A HA 0.165 4.485 4.320 0.000 0.000 0.212 289 A C 2.080 179.686 177.584 0.037 0.000 1.178 289 A CA 0.892 52.951 52.037 0.037 0.000 0.734 289 A CB -1.170 17.855 19.000 0.040 0.000 0.774 289 A HN 0.427 nan 8.150 nan 0.000 0.481 290 G N -0.174 108.636 108.800 0.017 0.000 2.448 290 G HA2 0.006 3.966 3.960 0.000 0.000 0.219 290 G HA3 0.006 3.966 3.960 0.000 0.000 0.219 290 G C 1.420 176.359 174.900 0.065 0.000 1.127 290 G CA 1.107 46.223 45.100 0.027 0.000 0.766 290 G HN 0.611 nan 8.290 nan 0.000 0.552 291 G N 1.130 109.961 108.800 0.052 0.000 2.433 291 G HA2 0.045 4.005 3.960 0.000 0.000 0.216 291 G HA3 0.045 4.005 3.960 0.000 0.000 0.216 291 G C 2.052 177.012 174.900 0.100 0.000 1.186 291 G CA 1.509 46.652 45.100 0.072 0.000 0.779 291 G HN 0.595 nan 8.290 nan 0.000 0.543 292 A N 0.612 123.473 122.820 0.067 0.000 1.898 292 A HA 0.090 4.410 4.320 0.000 0.000 0.216 292 A C 2.405 179.980 177.584 -0.015 0.000 1.181 292 A CA 1.208 53.258 52.037 0.022 0.000 0.620 292 A CB -0.367 18.653 19.000 0.033 0.000 0.819 292 A HN 0.366 nan 8.150 nan 0.000 0.442 293 I N -1.166 119.433 120.570 0.049 0.000 2.264 293 I HA -0.304 3.866 4.170 0.000 0.000 0.248 293 I C 2.479 178.645 176.117 0.081 0.000 1.111 293 I CA 1.912 63.263 61.300 0.086 0.000 1.382 293 I CB -0.398 37.697 38.000 0.159 0.000 1.060 293 I HN 0.637 nan 8.210 nan 0.000 0.418 294 H N 1.075 120.156 119.070 0.018 0.000 2.270 294 H HA -0.134 4.422 4.556 0.000 0.000 0.299 294 H C 2.193 177.477 175.328 -0.072 0.000 1.077 294 H CA 1.868 57.928 56.048 0.021 0.000 1.294 294 H CB -0.112 29.679 29.762 0.049 0.000 1.371 294 H HN 0.140 nan 8.280 nan 0.000 0.491 295 L N -0.378 120.818 121.223 -0.045 0.000 1.994 295 L HA -0.168 4.172 4.340 0.000 0.000 0.208 295 L C 2.618 179.142 176.870 -0.576 0.000 1.071 295 L CA 1.307 55.994 54.840 -0.255 0.000 0.745 295 L CB -0.474 41.490 42.059 -0.159 0.000 0.892 295 L HN 0.239 nan 8.230 nan 0.000 0.431 296 V N 0.090 119.654 119.914 -0.583 0.000 2.358 296 V HA -0.172 3.948 4.120 0.000 0.000 0.246 296 V C 2.631 178.323 176.094 -0.671 0.000 1.047 296 V CA 1.901 63.779 62.300 -0.702 0.000 1.035 296 V CB -1.341 30.162 31.823 -0.533 0.000 0.658 296 V HN 0.571 nan 8.190 nan 0.000 0.452 297 G N 0.147 108.579 108.800 -0.614 0.000 2.459 297 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 297 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 297 G C 1.744 176.345 174.900 -0.499 0.000 1.183 297 G CA 0.681 45.298 45.100 -0.805 0.000 0.776 297 G HN 0.321 nan 8.290 nan 0.000 0.552 298 R N 0.662 120.957 120.500 -0.342 0.000 2.061 298 R HA -0.015 4.325 4.340 0.000 0.000 0.230 298 R C 2.494 178.646 176.300 -0.246 0.000 1.140 298 R CA 1.490 57.433 56.100 -0.262 0.000 0.940 298 R CB -0.809 29.284 30.300 -0.346 0.000 0.839 298 R HN 0.542 nan 8.270 nan 0.000 0.429 299 E N 0.170 120.188 120.200 -0.304 0.000 2.216 299 E HA -0.035 4.315 4.350 0.000 0.000 0.192 299 E C 1.851 178.314 176.600 -0.229 0.000 0.988 299 E CA 0.774 57.051 56.400 -0.206 0.000 0.834 299 E CB 0.287 29.926 29.700 -0.103 0.000 0.772 299 E HN 0.078 nan 8.360 nan 0.000 0.479 300 V N 0.490 120.173 119.914 -0.385 0.000 2.911 300 V HA -0.022 4.098 4.120 0.000 0.000 0.237 300 V C 1.853 177.735 176.094 -0.352 0.000 1.156 300 V CA 0.428 62.514 62.300 -0.357 0.000 1.180 300 V CB 0.067 31.624 31.823 -0.444 0.000 0.932 300 V HN 0.132 nan 8.190 nan 0.000 0.483 301 L N 0.998 121.904 121.223 -0.528 0.000 2.554 301 L HA 0.322 4.662 4.340 0.000 0.000 0.226 301 L C 1.764 178.426 176.870 -0.346 0.000 1.137 301 L CA 0.987 55.479 54.840 -0.580 0.000 0.863 301 L CB -0.490 40.823 42.059 -1.242 0.000 0.985 301 L HN 0.584 nan 8.230 nan 0.000 0.451 302 G N -1.509 107.154 108.800 -0.229 0.000 2.148 302 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 302 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 302 G C -0.103 174.878 174.900 0.135 0.000 0.981 302 G CA -0.392 44.686 45.100 -0.036 0.000 0.670 302 G HN 0.156 nan 8.290 nan 0.000 0.528 303 W N 1.792 123.054 121.300 -0.062 0.000 2.170 303 W HA 0.608 5.268 4.660 -0.001 0.000 0.336 303 W C 1.246 177.741 176.519 -0.039 0.000 1.283 303 W CA -0.718 56.600 57.345 -0.046 0.000 1.224 303 W CB 0.417 29.847 29.460 -0.050 0.000 1.132 303 W HN 0.542 nan 8.180 nan 0.000 0.571 304 S N 0.689 116.510 115.700 0.202 0.000 2.624 304 S HA 0.119 4.589 4.470 0.000 0.000 0.263 304 S C 0.870 175.541 174.600 0.119 0.000 1.287 304 S CA -0.264 58.002 58.200 0.110 0.000 0.990 304 S CB 1.221 64.457 63.200 0.059 0.000 0.950 304 S HN 0.542 nan 8.310 nan 0.000 0.561 305 E N 0.699 120.956 120.200 0.095 0.000 2.110 305 E HA -0.130 4.220 4.350 0.000 0.000 0.193 305 E C 2.304 178.989 176.600 0.141 0.000 0.988 305 E CA 1.432 57.907 56.400 0.124 0.000 0.804 305 E CB -0.231 29.532 29.700 0.106 0.000 0.745 305 E HN 0.861 nan 8.360 nan 0.000 0.458 306 S N 0.450 116.202 115.700 0.086 0.000 2.368 306 S HA -0.117 4.353 4.470 0.000 0.000 0.224 306 S C 2.230 176.878 174.600 0.080 0.000 1.029 306 S CA 0.911 59.153 58.200 0.070 0.000 0.988 306 S CB -0.552 62.657 63.200 0.015 0.000 0.838 306 S HN 0.032 nan 8.310 nan 0.000 0.462 307 V N 1.718 121.644 119.914 0.022 0.000 2.343 307 V HA -0.118 4.002 4.120 0.000 0.000 0.247 307 V C 2.647 178.706 176.094 -0.058 0.000 1.051 307 V CA 1.483 63.725 62.300 -0.096 0.000 1.036 307 V CB -0.778 30.909 31.823 -0.227 0.000 0.654 307 V HN 0.428 nan 8.190 nan 0.000 0.451 308 V N -0.201 119.784 119.914 0.118 0.000 2.287 308 V HA -0.310 3.810 4.120 0.000 0.000 0.248 308 V C 2.487 178.678 176.094 0.162 0.000 1.053 308 V CA 2.440 64.873 62.300 0.222 0.000 1.027 308 V CB -0.874 31.109 31.823 0.268 0.000 0.646 308 V HN 0.689 nan 8.190 nan 0.000 0.447 309 H N 0.214 119.343 119.070 0.099 0.000 2.319 309 H HA -0.196 4.360 4.556 0.000 0.000 0.299 309 H C 2.384 177.737 175.328 0.042 0.000 1.092 309 H CA 2.347 58.452 56.048 0.094 0.000 1.302 309 H CB 0.105 29.930 29.762 0.106 0.000 1.373 309 H HN 0.550 nan 8.280 nan 0.000 0.497 310 E N -0.254 120.033 120.200 0.145 0.000 2.058 310 E HA -0.161 4.189 4.350 0.000 0.000 0.194 310 E C 2.568 179.130 176.600 -0.064 0.000 0.997 310 E CA 0.705 57.131 56.400 0.042 0.000 0.801 310 E CB 0.190 29.872 29.700 -0.031 0.000 0.746 310 E HN 0.269 nan 8.360 nan 0.000 0.450 311 R N -0.001 120.443 120.500 -0.094 0.000 2.105 311 R HA -0.096 4.244 4.340 0.000 0.000 0.239 311 R C 2.121 178.396 176.300 -0.042 0.000 1.135 311 R CA 1.207 57.255 56.100 -0.086 0.000 0.967 311 R CB -0.830 29.418 30.300 -0.086 0.000 0.861 311 R HN 0.188 nan 8.270 nan 0.000 0.442 312 A N 0.517 123.304 122.820 -0.054 0.000 1.898 312 A HA -0.077 4.243 4.320 0.000 0.000 0.216 312 A C 2.470 179.980 177.584 -0.124 0.000 1.181 312 A CA 1.319 53.306 52.037 -0.083 0.000 0.620 312 A CB -0.495 18.429 19.000 -0.127 0.000 0.819 312 A HN 0.095 nan 8.150 nan 0.000 0.442 313 V N 0.020 119.832 119.914 -0.170 0.000 2.407 313 V HA -0.250 3.870 4.120 0.000 0.000 0.248 313 V C 2.901 178.945 176.094 -0.083 0.000 1.055 313 V CA 1.743 63.968 62.300 -0.124 0.000 1.049 313 V CB -1.119 30.655 31.823 -0.083 0.000 0.662 313 V HN 0.596 nan 8.190 nan 0.000 0.455 314 A N -0.543 122.232 122.820 -0.075 0.000 2.225 314 A HA -0.106 4.214 4.320 0.000 0.000 0.215 314 A C 2.078 179.617 177.584 -0.076 0.000 1.164 314 A CA 1.144 53.140 52.037 -0.069 0.000 0.710 314 A CB -0.664 18.296 19.000 -0.066 0.000 0.780 314 A HN 0.564 nan 8.150 nan 0.000 0.473 315 I N -0.524 119.998 120.570 -0.081 0.000 2.361 315 I HA -0.210 3.960 4.170 0.000 0.000 0.251 315 I C 2.633 178.677 176.117 -0.122 0.000 1.133 315 I CA 1.045 62.287 61.300 -0.097 0.000 1.413 315 I CB -0.383 37.562 38.000 -0.092 0.000 1.073 315 I HN 0.414 nan 8.210 nan 0.000 0.424 316 G N 0.421 109.159 108.800 -0.103 0.000 2.418 316 G HA2 -0.353 3.608 3.960 0.000 0.000 0.217 316 G HA3 -0.353 3.608 3.960 0.000 0.000 0.217 316 G C 1.268 176.106 174.900 -0.103 0.000 1.158 316 G CA 1.291 46.332 45.100 -0.098 0.000 0.771 316 G HN 0.419 nan 8.290 nan 0.000 0.545 317 D N -0.166 120.180 120.400 -0.089 0.000 2.117 317 D HA -0.095 4.545 4.640 0.000 0.000 0.197 317 D C 2.504 178.732 176.300 -0.121 0.000 0.987 317 D CA 1.749 55.699 54.000 -0.084 0.000 0.829 317 D CB -0.242 40.520 40.800 -0.064 0.000 0.961 317 D HN 0.221 nan 8.370 nan 0.000 0.460 318 T N 0.099 114.573 114.554 -0.134 0.000 2.720 318 T HA -0.118 4.232 4.350 0.000 0.000 0.268 318 T C 1.974 176.509 174.700 -0.275 0.000 1.037 318 T CA 0.889 62.891 62.100 -0.164 0.000 1.144 318 T CB -0.304 68.479 68.868 -0.142 0.000 0.864 318 T HN 0.178 nan 8.240 nan 0.000 0.444 319 L N 1.017 122.032 121.223 -0.346 0.000 2.083 319 L HA -0.110 4.230 4.340 0.000 0.000 0.209 319 L C 2.586 179.039 176.870 -0.695 0.000 1.083 319 L CA 0.899 55.355 54.840 -0.640 0.000 0.752 319 L CB -0.560 41.182 42.059 -0.528 0.000 0.899 319 L HN 0.219 nan 8.230 nan 0.000 0.433 320 N N -0.027 118.489 118.700 -0.307 0.000 2.120 320 N HA -0.201 4.539 4.740 0.000 0.000 0.188 320 N C 1.852 177.247 175.510 -0.192 0.000 1.024 320 N CA 1.224 54.175 53.050 -0.165 0.000 0.852 320 N CB -0.180 38.275 38.487 -0.053 0.000 1.003 320 N HN 0.466 nan 8.380 nan 0.000 0.424 321 Q N 0.158 119.841 119.800 -0.195 0.000 2.119 321 Q HA -0.039 4.301 4.340 0.000 0.000 0.201 321 Q C 2.120 178.011 176.000 -0.181 0.000 0.972 321 Q CA 0.908 56.624 55.803 -0.144 0.000 0.847 321 Q CB -0.033 28.637 28.738 -0.113 0.000 0.903 321 Q HN 0.152 nan 8.270 nan 0.000 0.433 322 V N 0.637 120.355 119.914 -0.326 0.000 2.255 322 V HA -0.260 3.860 4.120 0.000 0.000 0.247 322 V C 1.980 177.918 176.094 -0.259 0.000 1.051 322 V CA 1.864 63.947 62.300 -0.361 0.000 1.018 322 V CB -0.643 30.813 31.823 -0.612 0.000 0.641 322 V HN 0.251 nan 8.190 nan 0.000 0.445 323 F N 0.586 120.401 119.950 -0.226 0.000 2.216 323 F HA -0.130 4.397 4.527 0.001 0.000 0.300 323 F C 2.465 178.166 175.800 -0.165 0.000 1.085 323 F CA 1.454 59.278 58.000 -0.294 0.000 1.326 323 F CB -0.908 37.622 39.000 -0.783 0.000 1.027 323 F HN 0.304 nan 8.300 nan 0.000 0.497 324 E N 0.738 120.948 120.200 0.017 0.000 2.077 324 E HA -0.197 4.153 4.350 0.000 0.000 0.193 324 E C 2.224 178.856 176.600 0.054 0.000 0.989 324 E CA 1.435 57.868 56.400 0.055 0.000 0.800 324 E CB -0.303 29.412 29.700 0.025 0.000 0.746 324 E HN 0.426 nan 8.360 nan 0.000 0.452 325 I N 0.573 121.154 120.570 0.019 0.000 2.353 325 I HA -0.199 3.971 4.170 0.000 0.000 0.248 325 I C 2.656 178.803 176.117 0.049 0.000 1.119 325 I CA 0.861 62.175 61.300 0.023 0.000 1.417 325 I CB -0.193 37.805 38.000 -0.004 0.000 1.078 325 I HN 0.164 nan 8.210 nan 0.000 0.421 326 S N 0.686 116.429 115.700 0.071 0.000 2.368 326 S HA -0.224 4.246 4.470 0.000 0.000 0.225 326 S C 1.720 176.404 174.600 0.140 0.000 1.030 326 S CA 1.857 60.115 58.200 0.097 0.000 0.999 326 S CB -0.237 63.050 63.200 0.145 0.000 0.844 326 S HN 0.368 nan 8.310 nan 0.000 0.459 327 D N 1.260 121.755 120.400 0.157 0.000 2.123 327 D HA -0.009 4.631 4.640 0.000 0.000 0.200 327 D C 1.898 178.262 176.300 0.106 0.000 0.976 327 D CA 0.863 54.954 54.000 0.153 0.000 0.831 327 D CB -0.551 40.354 40.800 0.174 0.000 0.974 327 D HN 0.424 nan 8.370 nan 0.000 0.469 328 N N 0.909 119.660 118.700 0.085 0.000 2.171 328 N HA -0.094 4.646 4.740 0.000 0.000 0.184 328 N C 0.951 176.494 175.510 0.055 0.000 1.021 328 N CA 0.924 54.011 53.050 0.062 0.000 0.854 328 N CB -0.143 38.374 38.487 0.049 0.000 0.994 328 N HN 0.169 nan 8.380 nan 0.000 0.426 329 D N -0.461 119.973 120.400 0.056 0.000 2.350 329 D HA 0.150 4.790 4.640 0.000 0.000 0.213 329 D C 0.584 176.921 176.300 0.062 0.000 1.031 329 D CA 0.245 54.274 54.000 0.049 0.000 0.861 329 D CB -0.088 40.734 40.800 0.037 0.000 0.926 329 D HN 0.253 nan 8.370 nan 0.000 0.520 330 G N 1.253 110.105 108.800 0.088 0.000 2.351 330 G HA2 -0.138 3.822 3.960 0.000 0.000 0.297 330 G HA3 -0.138 3.822 3.960 0.000 0.000 0.297 330 G C 0.312 175.279 174.900 0.111 0.000 1.054 330 G CA 0.617 45.793 45.100 0.126 0.000 1.123 330 G HN 0.440 nan 8.290 nan 0.000 0.512 331 V N -2.893 117.049 119.914 0.046 0.000 3.155 331 V HA 0.971 5.091 4.120 0.000 0.000 0.313 331 V C 0.768 176.674 176.094 -0.313 0.000 1.162 331 V CA -0.178 62.088 62.300 -0.057 0.000 1.048 331 V CB 1.516 33.325 31.823 -0.023 0.000 1.092 331 V HN 1.268 nan 8.190 nan 0.000 0.447 332 T N -1.396 112.935 114.554 -0.370 0.000 2.813 332 T HA 0.391 4.741 4.350 0.000 0.000 0.297 332 T C -1.732 172.867 174.700 -0.168 0.000 1.036 332 T CA -0.822 60.968 62.100 -0.518 0.000 1.044 332 T CB 0.782 69.534 68.868 -0.194 0.000 0.993 332 T HN 0.618 nan 8.240 nan 0.000 0.535 333 P HA -0.022 nan 4.420 nan 0.000 0.217 333 P C 1.092 178.404 177.300 0.020 0.000 1.150 333 P CA 1.066 64.208 63.100 0.070 0.000 0.832 333 P CB -0.073 31.763 31.700 0.227 0.000 0.787 334 D N -0.727 119.735 120.400 0.103 0.000 2.117 334 D HA -0.187 4.454 4.640 0.000 0.000 0.197 334 D C 1.921 178.316 176.300 0.157 0.000 0.987 334 D CA 1.042 55.139 54.000 0.161 0.000 0.829 334 D CB -0.131 40.832 40.800 0.272 0.000 0.961 334 D HN -0.065 nan 8.370 nan 0.000 0.460 335 E N 0.023 120.274 120.200 0.085 0.000 2.072 335 E HA -0.114 4.236 4.350 0.000 0.000 0.191 335 E C 2.127 178.759 176.600 0.053 0.000 0.985 335 E CA 0.996 57.435 56.400 0.065 0.000 0.801 335 E CB -0.547 29.166 29.700 0.022 0.000 0.750 335 E HN 0.387 nan 8.360 nan 0.000 0.452 336 A N 1.251 124.083 122.820 0.020 0.000 1.972 336 A HA -0.104 4.216 4.320 0.000 0.000 0.219 336 A C 2.375 179.962 177.584 0.006 0.000 1.169 336 A CA 2.008 54.047 52.037 0.003 0.000 0.635 336 A CB -0.475 18.515 19.000 -0.017 0.000 0.810 336 A HN 0.261 nan 8.150 nan 0.000 0.446 337 A N -0.272 122.561 122.820 0.021 0.000 1.898 337 A HA -0.119 4.201 4.320 0.000 0.000 0.216 337 A C 2.227 179.968 177.584 0.263 0.000 1.181 337 A CA 1.455 53.532 52.037 0.066 0.000 0.620 337 A CB -0.411 18.536 19.000 -0.087 0.000 0.819 337 A HN 0.533 nan 8.150 nan 0.000 0.442 338 R N -0.951 119.717 120.500 0.280 0.000 2.081 338 R HA -0.080 4.260 4.340 0.000 0.000 0.235 338 R C 2.279 178.623 176.300 0.074 0.000 1.131 338 R CA 1.814 58.005 56.100 0.153 0.000 0.960 338 R CB -0.662 29.693 30.300 0.091 0.000 0.856 338 R HN 0.511 nan 8.270 nan 0.000 0.436 339 T N 1.484 116.074 114.554 0.060 0.000 2.708 339 T HA -0.142 4.208 4.350 0.000 0.000 0.266 339 T C 1.669 176.384 174.700 0.024 0.000 1.037 339 T CA 1.160 63.277 62.100 0.030 0.000 1.146 339 T CB -0.213 68.667 68.868 0.020 0.000 0.865 339 T HN 0.069 nan 8.240 nan 0.000 0.435 340 L N 1.340 122.578 121.223 0.026 0.000 2.046 340 L HA 0.039 4.379 4.340 0.000 0.000 0.208 340 L C 2.630 179.518 176.870 0.030 0.000 1.077 340 L CA 1.913 56.761 54.840 0.013 0.000 0.747 340 L CB -1.055 40.993 42.059 -0.017 0.000 0.896 340 L HN 0.231 nan 8.230 nan 0.000 0.432 341 A N -0.536 122.324 122.820 0.066 0.000 1.892 341 A HA -0.167 4.153 4.320 0.000 0.000 0.218 341 A C 2.354 179.951 177.584 0.021 0.000 1.188 341 A CA 1.857 53.929 52.037 0.059 0.000 0.631 341 A CB -1.669 17.369 19.000 0.062 0.000 0.822 341 A HN 0.536 nan 8.150 nan 0.000 0.447 342 G N -0.942 107.865 108.800 0.012 0.000 2.422 342 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 342 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 342 G C 1.766 176.668 174.900 0.003 0.000 1.146 342 G CA 0.914 46.014 45.100 0.001 0.000 0.769 342 G HN 0.578 nan 8.290 nan 0.000 0.547 343 R N -0.044 120.459 120.500 0.006 0.000 2.070 343 R HA 0.019 4.359 4.340 0.000 0.000 0.233 343 R C 2.846 179.148 176.300 0.005 0.000 1.137 343 R CA 1.242 57.344 56.100 0.004 0.000 0.945 343 R CB -0.303 29.998 30.300 0.002 0.000 0.845 343 R HN 0.250 nan 8.270 nan 0.000 0.430 344 R N 0.280 120.785 120.500 0.008 0.000 2.091 344 R HA -0.122 4.218 4.340 0.000 0.000 0.238 344 R C 2.374 178.681 176.300 0.011 0.000 1.136 344 R CA 1.487 57.594 56.100 0.011 0.000 0.959 344 R CB -0.456 29.854 30.300 0.016 0.000 0.856 344 R HN 0.236 nan 8.270 nan 0.000 0.437 345 A N 1.301 124.126 122.820 0.009 0.000 1.908 345 A HA -0.194 4.126 4.320 0.000 0.000 0.218 345 A C 2.123 179.709 177.584 0.003 0.000 1.181 345 A CA 1.321 53.362 52.037 0.006 0.000 0.627 345 A CB -0.396 18.604 19.000 -0.000 0.000 0.818 345 A HN 0.231 nan 8.150 nan 0.000 0.445 346 R N -0.299 120.202 120.500 0.002 0.000 2.082 346 R HA -0.166 4.175 4.340 0.000 0.000 0.234 346 R C 2.181 178.483 176.300 0.003 0.000 1.136 346 R CA 1.776 57.876 56.100 0.001 0.000 0.935 346 R CB -0.518 29.782 30.300 -0.000 0.000 0.842 346 R HN 0.714 nan 8.270 nan 0.000 0.430 347 E N 0.536 120.739 120.200 0.004 0.000 2.114 347 E HA -0.244 4.106 4.350 0.000 0.000 0.199 347 E C 1.931 178.535 176.600 0.008 0.000 1.008 347 E CA 1.434 57.837 56.400 0.005 0.000 0.810 347 E CB -0.233 29.471 29.700 0.005 0.000 0.739 347 E HN 0.405 nan 8.360 nan 0.000 0.456 348 A N 0.570 123.396 122.820 0.010 0.000 2.067 348 A HA -0.064 4.256 4.320 0.000 0.000 0.219 348 A C 2.107 179.696 177.584 0.009 0.000 1.158 348 A CA 1.180 53.224 52.037 0.012 0.000 0.661 348 A CB 0.045 19.053 19.000 0.014 0.000 0.801 348 A HN 0.091 nan 8.150 nan 0.000 0.452 349 S N -1.967 113.737 115.700 0.006 0.000 2.523 349 S HA 0.170 4.640 4.470 0.000 0.000 0.217 349 S C 0.688 175.290 174.600 0.003 0.000 0.996 349 S CA 0.535 58.737 58.200 0.004 0.000 0.921 349 S CB 0.212 63.413 63.200 0.001 0.000 0.829 349 S HN 0.619 nan 8.310 nan 0.000 0.495 350 T N 0.000 114.556 114.554 0.004 0.000 3.816 350 T HA 0.000 4.350 4.350 0.000 0.000 0.228 350 T CA 0.000 62.102 62.100 0.004 0.000 1.349 350 T CB 0.000 68.869 68.868 0.002 0.000 0.612 350 T HN 0.000 nan 8.240 nan 0.000 0.658