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 3nxk_1_F DATA FIRST_RESID 4 DATA SEQUENCE AKSRIAILGT GGTIAXXXXX XXXXXXXXXX XXXXXXXIKA VPQIRDLADI DATA SEQUENCE SWEQIANIDS SNXCDEIWLR LAKKIAKLFA EGIDGVVITH GTDTXEETAY DATA SEQUENCE FLNLTIKSDK PVVLVGAXRP STAISADGPK NLYNAVALVV NKEAKNKGVX DATA SEQUENCE VAINDKILSA RGVVKTHSLN VDAFSSPDFG DLGYIVDGKV FFYNNVIKAH DATA SEQUENCE TKNAPFDVSK LTSLPKVDIL YSYSNDGSGV AAKALFEHGT KGIVVAGSGA DATA SEQUENCE GSIHKNQKDV LKELLKKGLK VVVSSRVVAG CVAVSDSDEK LGFISAEDLN DATA SEQUENCE PQKARVLLXL ALTKTSDPKK IQEYFLKY 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.588 177.584 0.006 0.000 1.274 4 A CA 0.000 52.041 52.037 0.006 0.000 0.836 4 A CB 0.000 19.003 19.000 0.006 0.000 0.831 5 K N 0.946 121.351 120.400 0.009 0.000 2.324 5 K HA 0.617 4.937 4.320 -0.000 0.000 0.253 5 K C -0.362 176.245 176.600 0.012 0.000 0.932 5 K CA -0.503 55.789 56.287 0.008 0.000 0.799 5 K CB 1.843 34.349 32.500 0.011 0.000 1.154 5 K HN 0.176 nan 8.250 nan 0.000 0.425 6 S N 1.603 117.308 115.700 0.009 0.000 2.558 6 S HA -0.013 4.457 4.470 -0.000 0.000 0.291 6 S C 0.088 174.704 174.600 0.026 0.000 1.306 6 S CA 0.208 58.417 58.200 0.015 0.000 1.056 6 S CB 0.227 63.433 63.200 0.010 0.000 0.836 6 S HN 0.362 nan 8.310 nan 0.000 0.504 7 R N 2.317 122.839 120.500 0.038 0.000 2.220 7 R HA 0.303 4.643 4.340 -0.000 0.000 0.340 7 R C -0.694 175.642 176.300 0.060 0.000 1.076 7 R CA -0.178 55.951 56.100 0.048 0.000 0.920 7 R CB 0.199 30.529 30.300 0.050 0.000 1.062 7 R HN 0.371 nan 8.270 nan 0.000 0.469 8 I N 2.494 123.097 120.570 0.055 0.000 2.406 8 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 8 I C 0.127 176.279 176.117 0.058 0.000 0.999 8 I CA -0.990 60.344 61.300 0.056 0.000 1.124 8 I CB 1.629 39.652 38.000 0.037 0.000 1.289 8 I HN 0.553 nan 8.210 nan 0.000 0.441 9 A N 7.807 130.652 122.820 0.042 0.000 2.271 9 A HA 0.741 5.061 4.320 -0.000 0.000 0.317 9 A C -0.280 177.324 177.584 0.033 0.000 1.245 9 A CA -0.465 51.590 52.037 0.031 0.000 0.857 9 A CB 0.383 19.367 19.000 -0.027 0.000 1.175 9 A HN 0.635 nan 8.150 nan 0.000 0.512 10 I N 4.100 124.715 120.570 0.075 0.000 2.291 10 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 10 I C -0.551 175.611 176.117 0.074 0.000 1.050 10 I CA -0.063 61.282 61.300 0.075 0.000 1.245 10 I CB 0.740 38.801 38.000 0.103 0.000 1.405 10 I HN 0.502 nan 8.210 nan 0.000 0.478 11 L N 6.028 127.273 121.223 0.036 0.000 2.305 11 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 11 L C 0.809 177.708 176.870 0.049 0.000 1.085 11 L CA -0.420 54.437 54.840 0.027 0.000 0.813 11 L CB 1.003 43.062 42.059 0.000 0.000 1.157 11 L HN 0.593 nan 8.230 nan 0.000 0.436 12 G N 0.053 108.883 108.800 0.050 0.000 2.356 12 G HA2 0.455 4.415 3.960 -0.000 0.000 0.322 12 G HA3 0.455 4.415 3.960 -0.000 0.000 0.322 12 G C 0.496 175.411 174.900 0.025 0.000 1.125 12 G CA -0.088 45.040 45.100 0.048 0.000 0.885 12 G HN 0.696 nan 8.290 nan 0.000 0.467 13 T N -1.441 113.117 114.554 0.007 0.000 3.043 13 T HA 0.545 4.895 4.350 -0.000 0.000 0.272 13 T C 1.115 175.766 174.700 -0.082 0.000 0.990 13 T CA 0.968 63.045 62.100 -0.039 0.000 0.897 13 T CB 0.146 68.975 68.868 -0.065 0.000 1.111 13 T HN 2.150 nan 8.240 nan 0.000 0.529 14 G N 0.058 108.827 108.800 -0.051 0.000 2.341 14 G HA2 0.445 4.405 3.960 -0.000 0.000 0.196 14 G HA3 0.445 4.405 3.960 -0.000 0.000 0.196 14 G C 0.117 174.997 174.900 -0.034 0.000 1.231 14 G CA -0.045 45.027 45.100 -0.046 0.000 1.155 14 G HN 1.977 nan 8.290 nan 0.000 0.529 15 G N -3.167 105.617 108.800 -0.027 0.000 2.662 15 G HA2 0.340 4.300 3.960 -0.000 0.000 0.686 15 G HA3 0.340 4.300 3.960 -0.000 0.000 0.686 15 G C 0.733 175.650 174.900 0.028 0.000 1.271 15 G CA 0.627 45.734 45.100 0.011 0.000 0.816 15 G HN 1.938 nan 8.290 nan 0.000 0.608 16 T N 0.562 115.143 114.554 0.046 0.000 2.929 16 T HA -0.081 4.269 4.350 -0.000 0.000 0.271 16 T C 2.367 177.090 174.700 0.039 0.000 1.085 16 T CA 1.521 63.647 62.100 0.043 0.000 1.125 16 T CB -0.026 68.875 68.868 0.055 0.000 0.874 16 T HN 0.696 nan 8.240 nan 0.000 0.494 17 I N 0.279 120.875 120.570 0.043 0.000 3.176 17 I HA 0.218 4.388 4.170 -0.000 0.000 0.275 17 I C 0.845 176.980 176.117 0.030 0.000 1.298 17 I CA -0.086 61.236 61.300 0.037 0.000 1.445 17 I CB -0.251 37.773 38.000 0.041 0.000 1.075 17 I HN 0.185 nan 8.210 nan 0.000 0.482 42 K N 1.959 122.298 120.400 -0.102 0.000 2.417 42 K HA 0.396 4.715 4.320 -0.000 0.000 0.196 42 K C 1.378 177.947 176.600 -0.052 0.000 1.023 42 K CA 0.761 56.999 56.287 -0.082 0.000 1.122 42 K CB 0.683 33.127 32.500 -0.094 0.000 0.850 42 K HN 0.378 nan 8.250 nan 0.000 0.521 43 A N 0.466 123.260 122.820 -0.043 0.000 2.229 43 A HA 0.143 4.463 4.320 -0.000 0.000 0.211 43 A C 0.508 178.081 177.584 -0.019 0.000 1.193 43 A CA 0.146 52.166 52.037 -0.027 0.000 0.879 43 A CB 0.881 19.868 19.000 -0.022 0.000 0.911 43 A HN 0.028 nan 8.150 nan 0.000 0.492 44 V N 1.946 121.852 119.914 -0.013 0.000 2.465 44 V HA 0.220 4.340 4.120 -0.000 0.000 0.263 44 V C -1.934 174.169 176.094 0.014 0.000 0.981 44 V CA -0.855 61.449 62.300 0.006 0.000 0.838 44 V CB 1.476 33.325 31.823 0.042 0.000 1.068 44 V HN 0.253 nan 8.190 nan 0.000 0.458 45 P HA -0.149 nan 4.420 nan 0.000 0.218 45 P C 1.184 178.500 177.300 0.027 0.000 1.149 45 P CA 1.068 64.167 63.100 -0.002 0.000 0.817 45 P CB 0.566 32.258 31.700 -0.013 0.000 0.785 46 Q N 0.472 120.302 119.800 0.050 0.000 2.181 46 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 46 Q C 2.286 178.393 176.000 0.178 0.000 0.980 46 Q CA 1.307 57.177 55.803 0.111 0.000 0.862 46 Q CB -1.418 27.372 28.738 0.086 0.000 0.905 46 Q HN 0.480 nan 8.270 nan 0.000 0.429 47 I N -2.309 118.362 120.570 0.168 0.000 2.567 47 I HA -0.214 3.956 4.170 -0.000 0.000 0.257 47 I C 1.693 177.827 176.117 0.030 0.000 1.184 47 I CA 1.219 62.572 61.300 0.089 0.000 1.451 47 I CB -0.276 37.755 38.000 0.053 0.000 1.089 47 I HN 0.028 nan 8.210 nan 0.000 0.441 48 R N 1.330 121.846 120.500 0.026 0.000 2.148 48 R HA -0.094 4.246 4.340 -0.000 0.000 0.227 48 R C 1.775 178.084 176.300 0.016 0.000 1.103 48 R CA 1.480 57.584 56.100 0.008 0.000 0.983 48 R CB -0.348 29.949 30.300 -0.005 0.000 0.874 48 R HN 0.465 nan 8.270 nan 0.000 0.451 49 D N 0.807 121.227 120.400 0.033 0.000 2.149 49 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 49 D C 1.832 178.144 176.300 0.020 0.000 0.990 49 D CA 1.154 55.173 54.000 0.033 0.000 0.839 49 D CB 0.009 40.843 40.800 0.057 0.000 0.948 49 D HN 0.256 nan 8.370 nan 0.000 0.460 50 L N -0.409 120.819 121.223 0.009 0.000 2.270 50 L HA 0.186 4.526 4.340 -0.000 0.000 0.210 50 L C 1.076 177.934 176.870 -0.021 0.000 1.104 50 L CA 0.297 55.122 54.840 -0.024 0.000 0.804 50 L CB -0.042 41.964 42.059 -0.087 0.000 0.937 50 L HN -0.074 nan 8.230 nan 0.000 0.450 51 A N -1.296 121.519 122.820 -0.009 0.000 2.599 51 A HA 0.347 4.667 4.320 -0.000 0.000 0.290 51 A C -1.625 175.968 177.584 0.015 0.000 1.101 51 A CA -0.611 51.426 52.037 0.001 0.000 0.674 51 A CB 1.041 20.039 19.000 -0.004 0.000 1.277 51 A HN -0.067 nan 8.150 nan 0.000 0.419 52 D N 1.549 121.964 120.400 0.025 0.000 2.374 52 D HA 0.397 5.037 4.640 -0.000 0.000 0.240 52 D C -0.491 175.842 176.300 0.056 0.000 1.229 52 D CA 0.343 54.366 54.000 0.039 0.000 0.895 52 D CB -0.111 40.713 40.800 0.040 0.000 1.046 52 D HN 0.383 nan 8.370 nan 0.000 0.498 53 I N 2.455 123.063 120.570 0.064 0.000 2.353 53 I HA 0.187 4.357 4.170 -0.000 0.000 0.293 53 I C 0.434 176.666 176.117 0.192 0.000 0.992 53 I CA -0.591 60.764 61.300 0.091 0.000 1.268 53 I CB 1.537 39.566 38.000 0.049 0.000 1.387 53 I HN 0.278 nan 8.210 nan 0.000 0.478 54 S N 5.319 121.166 115.700 0.244 0.000 2.536 54 S HA 0.673 5.143 4.470 -0.000 0.000 0.287 54 S C -1.218 173.630 174.600 0.413 0.000 1.101 54 S CA -0.833 57.615 58.200 0.413 0.000 0.950 54 S CB 1.333 64.631 63.200 0.162 0.000 1.056 54 S HN 0.704 nan 8.310 nan 0.000 0.481 55 W N 1.163 122.457 121.300 -0.009 0.000 2.706 55 W HA 0.887 5.547 4.660 0.000 0.000 0.346 55 W C -0.738 175.774 176.519 -0.012 0.000 1.071 55 W CA -0.766 56.574 57.345 -0.010 0.000 1.206 55 W CB 1.126 30.583 29.460 -0.005 0.000 1.413 55 W HN 0.883 nan 8.180 nan 0.000 0.542 56 E N 1.834 122.004 120.200 -0.050 0.000 2.388 56 E HA 0.086 4.436 4.350 -0.000 0.000 0.289 56 E C -1.625 174.949 176.600 -0.043 0.000 0.944 56 E CA -0.781 55.521 56.400 -0.163 0.000 0.792 56 E CB 1.946 31.541 29.700 -0.175 0.000 1.239 56 E HN 0.563 nan 8.360 nan 0.000 0.412 57 Q N 5.200 124.975 119.800 -0.042 0.000 2.344 57 Q HA 0.194 4.534 4.340 -0.000 0.000 0.253 57 Q C 0.352 176.340 176.000 -0.020 0.000 1.050 57 Q CA 0.023 55.822 55.803 -0.006 0.000 0.912 57 Q CB 0.575 29.315 28.738 0.004 0.000 1.258 57 Q HN 0.645 nan 8.270 nan 0.000 0.443 58 I N 1.998 122.562 120.570 -0.009 0.000 2.584 58 I HA 0.236 4.406 4.170 -0.000 0.000 0.255 58 I C 0.565 176.676 176.117 -0.009 0.000 1.145 58 I CA 0.875 62.169 61.300 -0.009 0.000 1.462 58 I CB -1.059 36.945 38.000 0.007 0.000 1.102 58 I HN 0.645 nan 8.210 nan 0.000 0.433 59 A N 0.511 123.325 122.820 -0.009 0.000 2.567 59 A HA 0.580 4.900 4.320 -0.000 0.000 0.291 59 A C -1.006 176.566 177.584 -0.020 0.000 1.048 59 A CA -0.545 51.481 52.037 -0.018 0.000 0.661 59 A CB 0.953 19.938 19.000 -0.025 0.000 1.288 59 A HN 0.070 nan 8.150 nan 0.000 0.424 60 N N 0.672 119.359 118.700 -0.023 0.000 2.762 60 N HA 0.534 5.274 4.740 -0.000 0.000 0.252 60 N C -0.894 174.599 175.510 -0.030 0.000 1.269 60 N CA -0.183 52.854 53.050 -0.021 0.000 0.799 60 N CB 0.276 38.758 38.487 -0.007 0.000 1.173 60 N HN 0.815 nan 8.380 nan 0.000 0.516 61 I N -2.518 118.024 120.570 -0.047 0.000 3.002 61 I HA 0.646 4.816 4.170 -0.000 0.000 0.310 61 I C -0.373 175.713 176.117 -0.051 0.000 1.087 61 I CA -1.114 60.158 61.300 -0.047 0.000 1.017 61 I CB 1.896 39.863 38.000 -0.056 0.000 1.226 61 I HN -0.016 nan 8.210 nan 0.000 0.443 62 D N 1.904 122.283 120.400 -0.035 0.000 2.458 62 D HA 0.048 4.688 4.640 -0.000 0.000 0.243 62 D C 1.424 177.705 176.300 -0.031 0.000 1.146 62 D CA 0.711 54.697 54.000 -0.023 0.000 0.877 62 D CB 1.149 41.943 40.800 -0.010 0.000 1.176 62 D HN 0.695 nan 8.370 nan 0.000 0.461 63 S N 1.302 116.989 115.700 -0.021 0.000 2.442 63 S HA -0.202 4.268 4.470 -0.000 0.000 0.236 63 S C 1.858 176.491 174.600 0.056 0.000 1.007 63 S CA 1.114 59.314 58.200 -0.000 0.000 0.965 63 S CB -0.332 62.916 63.200 0.080 0.000 0.773 63 S HN 0.470 nan 8.310 nan 0.000 0.504 64 S N 1.726 117.452 115.700 0.043 0.000 2.469 64 S HA 0.014 4.484 4.470 -0.000 0.000 0.238 64 S C 0.749 175.350 174.600 0.002 0.000 0.998 64 S CA 0.265 58.486 58.200 0.035 0.000 0.957 64 S CB -0.614 62.601 63.200 0.024 0.000 0.764 64 S HN 0.564 nan 8.310 nan 0.000 0.514 68 D N 1.001 121.031 120.400 -0.617 0.000 2.133 68 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 68 D C 2.002 178.124 176.300 -0.297 0.000 0.997 68 D CA 2.313 55.996 54.000 -0.527 0.000 0.840 68 D CB -0.180 40.442 40.800 -0.297 0.000 0.947 68 D HN 0.951 nan 8.370 nan 0.000 0.452 69 E N 0.699 120.776 120.200 -0.205 0.000 2.150 69 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 69 E C 2.275 178.839 176.600 -0.061 0.000 0.985 69 E CA 0.639 56.980 56.400 -0.099 0.000 0.814 69 E CB -0.429 29.224 29.700 -0.078 0.000 0.752 69 E HN 0.275 nan 8.360 nan 0.000 0.466 70 I N 0.183 120.693 120.570 -0.100 0.000 2.202 70 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 70 I C 2.166 178.362 176.117 0.133 0.000 1.091 70 I CA 1.025 62.322 61.300 -0.006 0.000 1.368 70 I CB -0.358 37.627 38.000 -0.024 0.000 1.058 70 I HN 0.189 nan 8.210 nan 0.000 0.410 71 W N 0.866 122.079 121.300 -0.146 0.000 2.318 71 W HA -0.192 4.467 4.660 -0.000 0.000 0.313 71 W C 2.452 178.960 176.519 -0.019 0.000 1.221 71 W CA 0.923 58.145 57.345 -0.206 0.000 1.266 71 W CB -1.350 27.619 29.460 -0.819 0.000 1.150 71 W HN 0.118 nan 8.180 nan 0.000 0.496 72 L N -0.431 120.904 121.223 0.187 0.000 2.012 72 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 72 L C 2.720 179.678 176.870 0.148 0.000 1.073 72 L CA 1.741 56.697 54.840 0.194 0.000 0.748 72 L CB -0.795 41.328 42.059 0.105 0.000 0.891 72 L HN -0.082 nan 8.230 nan 0.000 0.431 73 R N -0.323 120.235 120.500 0.097 0.000 2.081 73 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 73 R C 2.233 178.576 176.300 0.072 0.000 1.131 73 R CA 1.450 57.588 56.100 0.063 0.000 0.960 73 R CB -0.280 30.041 30.300 0.035 0.000 0.856 73 R HN 0.153 nan 8.270 nan 0.000 0.436 74 L N 0.197 121.486 121.223 0.110 0.000 2.046 74 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 74 L C 2.102 179.020 176.870 0.080 0.000 1.077 74 L CA 2.142 57.040 54.840 0.097 0.000 0.747 74 L CB -0.708 41.441 42.059 0.150 0.000 0.896 74 L HN 0.221 nan 8.230 nan 0.000 0.432 75 A N -1.027 121.879 122.820 0.143 0.000 1.969 75 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 75 A C 2.295 179.908 177.584 0.047 0.000 1.169 75 A CA 1.677 53.775 52.037 0.101 0.000 0.635 75 A CB -0.396 18.705 19.000 0.168 0.000 0.810 75 A HN 0.497 nan 8.150 nan 0.000 0.445 76 K N -0.490 119.943 120.400 0.054 0.000 2.076 76 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 76 K C 2.118 178.712 176.600 -0.010 0.000 1.051 76 K CA 1.403 57.705 56.287 0.025 0.000 0.949 76 K CB -0.066 32.454 32.500 0.032 0.000 0.726 76 K HN 0.303 nan 8.250 nan 0.000 0.443 77 K N 1.669 122.057 120.400 -0.020 0.000 2.097 77 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 77 K C 1.671 178.200 176.600 -0.119 0.000 1.050 77 K CA 1.175 57.428 56.287 -0.057 0.000 0.938 77 K CB -0.149 32.322 32.500 -0.049 0.000 0.718 77 K HN 0.059 nan 8.250 nan 0.000 0.442 78 I N 0.415 120.898 120.570 -0.144 0.000 2.252 78 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 78 I C 2.275 178.205 176.117 -0.311 0.000 1.102 78 I CA 1.119 62.230 61.300 -0.315 0.000 1.385 78 I CB -0.418 37.418 38.000 -0.273 0.000 1.064 78 I HN 0.235 nan 8.210 nan 0.000 0.414 79 A N 0.754 123.515 122.820 -0.099 0.000 1.902 79 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 79 A C 2.392 179.978 177.584 0.003 0.000 1.181 79 A CA 1.972 54.014 52.037 0.008 0.000 0.623 79 A CB -0.517 18.500 19.000 0.027 0.000 0.818 79 A HN 0.371 nan 8.150 nan 0.000 0.443 80 K N -0.464 119.913 120.400 -0.038 0.000 2.148 80 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 80 K C 1.825 178.402 176.600 -0.039 0.000 1.050 80 K CA 0.961 57.232 56.287 -0.027 0.000 0.942 80 K CB -0.248 32.232 32.500 -0.033 0.000 0.724 80 K HN 0.475 nan 8.250 nan 0.000 0.446 81 L N 0.001 121.155 121.223 -0.114 0.000 2.056 81 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 81 L C 2.101 178.961 176.870 -0.016 0.000 1.078 81 L CA 0.873 55.636 54.840 -0.129 0.000 0.749 81 L CB -0.343 41.556 42.059 -0.267 0.000 0.901 81 L HN 0.130 nan 8.230 nan 0.000 0.433 82 F N 0.077 120.022 119.950 -0.007 0.000 2.365 82 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 82 F C 2.410 178.205 175.800 -0.009 0.000 1.090 82 F CA 0.667 58.662 58.000 -0.008 0.000 1.408 82 F CB -0.960 38.034 39.000 -0.010 0.000 1.060 82 F HN 0.013 nan 8.300 nan 0.000 0.534 83 A N -0.771 122.147 122.820 0.164 0.000 2.218 83 A HA 0.018 4.338 4.320 -0.000 0.000 0.209 83 A C 1.689 179.308 177.584 0.059 0.000 1.168 83 A CA 0.463 52.553 52.037 0.089 0.000 0.804 83 A CB -0.502 18.533 19.000 0.059 0.000 0.834 83 A HN 0.360 nan 8.150 nan 0.000 0.482 84 E N -1.138 119.097 120.200 0.059 0.000 2.465 84 E HA 0.300 4.650 4.350 -0.000 0.000 0.195 84 E C 0.912 177.540 176.600 0.047 0.000 1.028 84 E CA 0.197 56.619 56.400 0.036 0.000 0.899 84 E CB 0.149 29.858 29.700 0.014 0.000 1.032 84 E HN 0.639 nan 8.360 nan 0.000 0.468 85 G N 1.547 110.391 108.800 0.073 0.000 2.141 85 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 85 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 85 G C 0.154 175.109 174.900 0.092 0.000 0.982 85 G CA -0.326 44.815 45.100 0.069 0.000 0.662 85 G HN 0.149 nan 8.290 nan 0.000 0.527 86 I N 1.531 122.182 120.570 0.135 0.000 2.692 86 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 86 I C 1.298 177.561 176.117 0.242 0.000 1.159 86 I CA 0.009 61.405 61.300 0.160 0.000 1.423 86 I CB 0.785 38.855 38.000 0.117 0.000 1.380 86 I HN 0.064 nan 8.210 nan 0.000 0.580 87 D N 3.506 124.006 120.400 0.167 0.000 2.240 87 D HA 0.177 4.817 4.640 -0.000 0.000 0.206 87 D C 0.699 177.092 176.300 0.156 0.000 0.963 87 D CA 0.741 54.807 54.000 0.110 0.000 0.863 87 D CB 0.447 41.279 40.800 0.052 0.000 0.973 87 D HN 0.655 nan 8.370 nan 0.000 0.501 88 G N -0.607 108.353 108.800 0.266 0.000 2.646 88 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 88 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 88 G C -1.701 173.342 174.900 0.238 0.000 1.445 88 G CA -0.444 44.840 45.100 0.306 0.000 0.814 88 G HN -0.067 nan 8.290 nan 0.000 0.495 89 V N -0.100 119.934 119.914 0.201 0.000 2.735 89 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 89 V C -0.414 175.703 176.094 0.038 0.000 1.061 89 V CA -0.775 61.553 62.300 0.046 0.000 0.913 89 V CB 1.916 33.683 31.823 -0.093 0.000 1.005 89 V HN 0.659 nan 8.190 nan 0.000 0.428 90 V N 5.227 125.152 119.914 0.018 0.000 2.495 90 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 90 V C -0.441 175.664 176.094 0.018 0.000 1.031 90 V CA -0.414 61.894 62.300 0.013 0.000 0.871 90 V CB 1.888 33.716 31.823 0.009 0.000 0.988 90 V HN 0.683 nan 8.190 nan 0.000 0.432 91 I N 4.218 124.801 120.570 0.021 0.000 2.382 91 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 91 I C 0.478 176.637 176.117 0.070 0.000 1.002 91 I CA -0.394 60.935 61.300 0.049 0.000 1.135 91 I CB 2.013 40.051 38.000 0.063 0.000 1.288 91 I HN 0.678 nan 8.210 nan 0.000 0.448 92 T N 2.278 116.877 114.554 0.076 0.000 2.869 92 T HA 0.377 4.727 4.350 -0.000 0.000 0.295 92 T C -0.395 174.383 174.700 0.129 0.000 0.987 92 T CA -0.317 61.833 62.100 0.084 0.000 1.109 92 T CB 1.243 70.147 68.868 0.059 0.000 0.932 92 T HN 0.568 nan 8.240 nan 0.000 0.518 93 H N 0.528 119.612 119.070 0.023 0.000 3.042 93 H HA 0.459 5.015 4.556 -0.000 0.000 0.346 93 H C 0.023 175.380 175.328 0.048 0.000 1.294 93 H CA -0.384 55.688 56.048 0.039 0.000 1.141 93 H CB 1.803 31.585 29.762 0.034 0.000 1.872 93 H HN 1.018 nan 8.280 nan 0.000 0.541 94 G N 0.097 108.957 108.800 0.101 0.000 2.539 94 G HA2 0.238 4.198 3.960 -0.000 0.000 0.258 94 G HA3 0.238 4.198 3.960 -0.000 0.000 0.258 94 G C 1.053 176.177 174.900 0.373 0.000 1.202 94 G CA 0.249 45.462 45.100 0.188 0.000 0.851 94 G HN 0.643 nan 8.290 nan 0.000 0.556 95 T N -1.794 112.932 114.554 0.287 0.000 3.014 95 T HA -0.043 4.307 4.350 -0.000 0.000 0.263 95 T C 1.442 176.376 174.700 0.390 0.000 1.078 95 T CA 1.295 63.635 62.100 0.401 0.000 1.135 95 T CB -0.035 69.101 68.868 0.446 0.000 0.895 95 T HN 0.321 nan 8.240 nan 0.000 0.480 96 D N 2.519 123.071 120.400 0.253 0.000 2.116 96 D HA -0.031 4.609 4.640 -0.000 0.000 0.193 96 D C 1.552 177.978 176.300 0.210 0.000 0.998 96 D CA 1.845 55.953 54.000 0.180 0.000 0.836 96 D CB -0.385 40.491 40.800 0.126 0.000 0.951 96 D HN 0.711 nan 8.370 nan 0.000 0.449 100 E N 1.684 121.965 120.200 0.136 0.000 2.016 100 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 100 E C 1.674 178.203 176.600 -0.118 0.000 0.985 100 E CA 2.037 58.538 56.400 0.168 0.000 0.802 100 E CB -0.064 29.884 29.700 0.414 0.000 0.762 100 E HN 0.232 nan 8.360 nan 0.000 0.448 101 T N 1.390 115.877 114.554 -0.112 0.000 2.759 101 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 101 T C 2.027 176.540 174.700 -0.311 0.000 1.042 101 T CA 1.258 63.108 62.100 -0.417 0.000 1.140 101 T CB -0.301 68.511 68.868 -0.093 0.000 0.864 101 T HN 0.247 nan 8.240 nan 0.000 0.455 102 A N 0.833 123.537 122.820 -0.193 0.000 1.858 102 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 102 A C 2.156 179.706 177.584 -0.057 0.000 1.190 102 A CA 1.577 53.539 52.037 -0.125 0.000 0.617 102 A CB -1.086 17.850 19.000 -0.107 0.000 0.827 102 A HN 0.510 nan 8.150 nan 0.000 0.443 103 Y N -0.722 119.470 120.300 -0.180 0.000 2.181 103 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 103 Y C 2.002 177.774 175.900 -0.214 0.000 1.146 103 Y CA 1.141 59.144 58.100 -0.162 0.000 1.164 103 Y CB -0.915 37.480 38.460 -0.108 0.000 0.982 103 Y HN 0.362 nan 8.280 nan 0.000 0.515 104 F N 0.200 119.836 119.950 -0.523 0.000 2.120 104 F HA -0.276 4.251 4.527 -0.000 0.000 0.300 104 F C 1.952 177.475 175.800 -0.461 0.000 1.095 104 F CA 1.882 59.474 58.000 -0.680 0.000 1.249 104 F CB -0.543 37.755 39.000 -1.170 0.000 0.995 104 F HN 0.031 nan 8.300 nan 0.000 0.480 105 L N -0.075 120.947 121.223 -0.336 0.000 2.217 105 L HA -0.173 4.166 4.340 -0.000 0.000 0.211 105 L C 2.002 178.732 176.870 -0.233 0.000 1.107 105 L CA 1.207 55.887 54.840 -0.266 0.000 0.783 105 L CB -0.802 41.190 42.059 -0.111 0.000 0.919 105 L HN 0.207 nan 8.230 nan 0.000 0.442 106 N N 0.312 118.891 118.700 -0.202 0.000 2.309 106 N HA -0.110 4.630 4.740 -0.000 0.000 0.182 106 N C 1.575 177.009 175.510 -0.127 0.000 1.018 106 N CA 1.039 54.028 53.050 -0.102 0.000 0.876 106 N CB 0.117 38.613 38.487 0.016 0.000 0.972 106 N HN 0.265 nan 8.380 nan 0.000 0.434 107 L N -1.267 119.764 121.223 -0.321 0.000 2.590 107 L HA 0.195 4.535 4.340 -0.000 0.000 0.227 107 L C 1.284 177.985 176.870 -0.282 0.000 1.099 107 L CA 0.768 55.426 54.840 -0.302 0.000 0.872 107 L CB 0.154 41.892 42.059 -0.534 0.000 1.088 107 L HN 0.255 nan 8.230 nan 0.000 0.479 108 T N -3.762 110.556 114.554 -0.394 0.000 2.959 108 T HA 0.324 4.674 4.350 -0.000 0.000 0.254 108 T C 0.666 175.259 174.700 -0.178 0.000 1.003 108 T CA -0.115 61.772 62.100 -0.355 0.000 0.950 108 T CB 0.255 68.729 68.868 -0.656 0.000 1.090 108 T HN -0.051 nan 8.240 nan 0.000 0.503 109 I N 2.447 122.944 120.570 -0.121 0.000 2.342 109 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 109 I C 0.835 176.959 176.117 0.012 0.000 1.010 109 I CA -0.851 60.440 61.300 -0.015 0.000 1.308 109 I CB 1.519 39.543 38.000 0.041 0.000 1.400 109 I HN -0.122 nan 8.210 nan 0.000 0.488 110 K N 3.395 123.813 120.400 0.031 0.000 2.404 110 K HA 0.150 4.470 4.320 -0.000 0.000 0.194 110 K C 0.516 177.118 176.600 0.002 0.000 1.023 110 K CA 0.118 56.409 56.287 0.007 0.000 1.094 110 K CB 0.241 32.741 32.500 -0.000 0.000 0.841 110 K HN 0.510 nan 8.250 nan 0.000 0.523 111 S N 0.671 116.381 115.700 0.017 0.000 2.654 111 S HA 0.191 4.661 4.470 -0.000 0.000 0.283 111 S C 0.297 174.815 174.600 -0.136 0.000 1.180 111 S CA -0.527 57.603 58.200 -0.118 0.000 1.021 111 S CB 1.114 64.116 63.200 -0.330 0.000 1.018 111 S HN 0.028 nan 8.310 nan 0.000 0.532 112 D N 1.398 121.683 120.400 -0.192 0.000 2.360 112 D HA 0.177 4.817 4.640 -0.000 0.000 0.210 112 D C -0.033 176.144 176.300 -0.205 0.000 1.047 112 D CA 0.318 54.238 54.000 -0.133 0.000 0.854 112 D CB 0.258 41.001 40.800 -0.097 0.000 0.936 112 D HN 0.471 nan 8.370 nan 0.000 0.514 113 K N 1.590 121.747 120.400 -0.405 0.000 2.380 113 K HA 0.166 4.486 4.320 -0.000 0.000 0.267 113 K C -2.460 174.003 176.600 -0.228 0.000 0.990 113 K CA -1.256 54.769 56.287 -0.436 0.000 0.946 113 K CB 0.135 32.104 32.500 -0.885 0.000 0.937 113 K HN -0.118 nan 8.250 nan 0.000 0.491 114 P HA 0.011 nan 4.420 nan 0.000 0.267 114 P C -1.079 176.303 177.300 0.137 0.000 1.205 114 P CA -0.098 63.014 63.100 0.020 0.000 0.765 114 P CB 0.600 32.314 31.700 0.023 0.000 0.828 115 V N 4.952 124.927 119.914 0.101 0.000 2.483 115 V HA 0.336 4.456 4.120 -0.000 0.000 0.297 115 V C -0.107 176.002 176.094 0.025 0.000 1.027 115 V CA -0.589 61.773 62.300 0.103 0.000 0.855 115 V CB 2.120 34.010 31.823 0.110 0.000 0.995 115 V HN 0.203 nan 8.190 nan 0.000 0.424 116 V N 6.171 126.091 119.914 0.011 0.000 2.487 116 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 116 V C -0.519 175.551 176.094 -0.039 0.000 1.028 116 V CA -0.638 61.647 62.300 -0.025 0.000 0.860 116 V CB 1.763 33.569 31.823 -0.028 0.000 0.991 116 V HN 0.619 nan 8.190 nan 0.000 0.427 117 L N 5.068 126.246 121.223 -0.075 0.000 2.307 117 L HA 0.751 5.091 4.340 -0.000 0.000 0.282 117 L C -0.163 176.640 176.870 -0.113 0.000 1.051 117 L CA -0.006 54.781 54.840 -0.088 0.000 0.804 117 L CB 1.703 43.671 42.059 -0.152 0.000 1.197 117 L HN 0.525 nan 8.230 nan 0.000 0.431 118 V N 2.182 122.056 119.914 -0.067 0.000 2.971 118 V HA 1.002 5.121 4.120 -0.000 0.000 0.309 118 V C -0.334 175.746 176.094 -0.022 0.000 1.130 118 V CA 0.174 62.429 62.300 -0.075 0.000 0.964 118 V CB 1.994 33.787 31.823 -0.049 0.000 1.029 118 V HN 0.787 nan 8.190 nan 0.000 0.427 119 G N 2.773 111.555 108.800 -0.030 0.000 2.782 119 G HA2 0.983 4.943 3.960 -0.000 0.000 0.304 119 G HA3 0.983 4.943 3.960 -0.000 0.000 0.304 119 G C -1.000 173.925 174.900 0.042 0.000 1.315 119 G CA -0.066 45.054 45.100 0.034 0.000 0.791 119 G HN 1.570 nan 8.290 nan 0.000 0.519 123 P HA -0.029 nan 4.420 nan 0.000 0.269 123 P C 0.574 177.887 177.300 0.021 0.000 1.209 123 P CA -0.037 63.078 63.100 0.026 0.000 0.776 123 P CB 0.966 32.678 31.700 0.021 0.000 0.876 124 S N 0.647 116.358 115.700 0.019 0.000 2.469 124 S HA -0.130 4.340 4.470 -0.000 0.000 0.238 124 S C 1.354 175.960 174.600 0.010 0.000 0.998 124 S CA 1.555 59.764 58.200 0.015 0.000 0.957 124 S CB -1.479 61.729 63.200 0.013 0.000 0.764 124 S HN 0.631 nan 8.310 nan 0.000 0.514 125 T N -1.202 113.357 114.554 0.010 0.000 3.107 125 T HA 0.619 4.969 4.350 -0.000 0.000 0.249 125 T C 0.619 175.324 174.700 0.007 0.000 1.096 125 T CA 0.110 62.214 62.100 0.007 0.000 1.012 125 T CB -0.102 68.770 68.868 0.006 0.000 0.977 125 T HN 0.558 nan 8.240 nan 0.000 0.527 126 A N 2.248 125.074 122.820 0.010 0.000 2.287 126 A HA 0.700 5.020 4.320 -0.000 0.000 0.273 126 A C 0.541 178.129 177.584 0.008 0.000 1.091 126 A CA -1.115 50.928 52.037 0.010 0.000 0.817 126 A CB 0.043 19.051 19.000 0.014 0.000 1.069 126 A HN 0.740 nan 8.150 nan 0.000 0.492 127 I N -1.624 118.951 120.570 0.007 0.000 2.696 127 I HA 0.369 4.539 4.170 -0.000 0.000 0.284 127 I C 0.355 176.476 176.117 0.007 0.000 1.129 127 I CA 0.396 61.699 61.300 0.005 0.000 1.410 127 I CB 0.541 38.543 38.000 0.004 0.000 1.399 127 I HN 0.699 nan 8.210 nan 0.000 0.579 128 S N 2.560 118.263 115.700 0.004 0.000 3.581 128 S HA -0.180 4.289 4.470 -0.000 0.000 0.354 128 S C 0.463 175.069 174.600 0.010 0.000 1.059 128 S CA 0.572 58.776 58.200 0.005 0.000 1.060 128 S CB -1.819 61.384 63.200 0.006 0.000 0.908 128 S HN 1.225 nan 8.310 nan 0.000 0.475 129 A N 1.330 124.156 122.820 0.010 0.000 2.511 129 A HA 0.360 4.680 4.320 -0.000 0.000 0.242 129 A C 1.222 178.815 177.584 0.015 0.000 1.069 129 A CA 0.307 52.353 52.037 0.015 0.000 0.763 129 A CB 0.252 19.260 19.000 0.013 0.000 1.001 129 A HN 0.537 nan 8.150 nan 0.000 0.498 130 D N 2.563 122.976 120.400 0.022 0.000 2.346 130 D HA 0.001 4.641 4.640 -0.000 0.000 0.206 130 D C 1.505 177.820 176.300 0.025 0.000 1.001 130 D CA 0.907 54.921 54.000 0.024 0.000 0.871 130 D CB -0.775 40.044 40.800 0.031 0.000 0.943 130 D HN 0.555 nan 8.370 nan 0.000 0.518 131 G N 2.109 110.925 108.800 0.027 0.000 2.476 131 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 131 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 131 G C -0.560 174.357 174.900 0.028 0.000 1.164 131 G CA 0.803 45.920 45.100 0.028 0.000 0.768 131 G HN 0.340 nan 8.290 nan 0.000 0.560 132 P HA -0.072 nan 4.420 nan 0.000 0.214 132 P C 1.746 179.077 177.300 0.051 0.000 1.163 132 P CA 1.816 64.933 63.100 0.028 0.000 0.883 132 P CB -0.031 31.674 31.700 0.009 0.000 0.788 133 K N -0.602 119.821 120.400 0.037 0.000 2.057 133 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 133 K C 1.925 178.578 176.600 0.089 0.000 1.050 133 K CA 1.513 57.834 56.287 0.057 0.000 0.935 133 K CB -0.730 31.782 32.500 0.020 0.000 0.715 133 K HN -0.113 nan 8.250 nan 0.000 0.439 134 N N 0.721 119.449 118.700 0.046 0.000 2.104 134 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 134 N C 1.589 177.113 175.510 0.023 0.000 1.024 134 N CA 1.314 54.376 53.050 0.021 0.000 0.853 134 N CB -0.373 38.118 38.487 0.006 0.000 1.008 134 N HN 0.199 nan 8.380 nan 0.000 0.424 135 L N -0.017 121.231 121.223 0.042 0.000 2.056 135 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 135 L C 2.147 179.040 176.870 0.037 0.000 1.078 135 L CA 1.443 56.301 54.840 0.031 0.000 0.749 135 L CB -0.972 41.109 42.059 0.037 0.000 0.901 135 L HN 0.163 nan 8.230 nan 0.000 0.433 136 Y N 0.650 120.934 120.300 -0.027 0.000 2.053 136 Y HA -0.345 4.205 4.550 0.000 0.000 0.277 136 Y C 2.482 178.360 175.900 -0.037 0.000 1.159 136 Y CA 2.315 60.398 58.100 -0.028 0.000 1.125 136 Y CB -0.477 37.967 38.460 -0.026 0.000 0.969 136 Y HN 0.345 nan 8.280 nan 0.000 0.492 137 N N 0.444 119.151 118.700 0.012 0.000 2.094 137 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 137 N C 1.962 177.373 175.510 -0.166 0.000 1.023 137 N CA 1.594 54.587 53.050 -0.095 0.000 0.857 137 N CB -0.858 37.616 38.487 -0.021 0.000 1.013 137 N HN 0.564 nan 8.380 nan 0.000 0.426 138 A N 0.514 123.264 122.820 -0.117 0.000 1.933 138 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 138 A C 2.500 180.011 177.584 -0.121 0.000 1.175 138 A CA 1.265 53.240 52.037 -0.103 0.000 0.628 138 A CB -0.632 18.328 19.000 -0.066 0.000 0.814 138 A HN 0.130 nan 8.150 nan 0.000 0.444 139 V N -0.396 119.419 119.914 -0.164 0.000 2.548 139 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 139 V C 2.989 178.951 176.094 -0.220 0.000 1.055 139 V CA 1.608 63.807 62.300 -0.167 0.000 1.065 139 V CB -1.002 30.721 31.823 -0.168 0.000 0.681 139 V HN 0.607 nan 8.190 nan 0.000 0.462 140 A N 0.040 122.651 122.820 -0.347 0.000 1.877 140 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 140 A C 2.153 179.629 177.584 -0.180 0.000 1.186 140 A CA 2.029 53.881 52.037 -0.309 0.000 0.620 140 A CB -0.573 18.189 19.000 -0.397 0.000 0.822 140 A HN 0.435 nan 8.150 nan 0.000 0.443 141 L N -0.275 120.853 121.223 -0.159 0.000 1.989 141 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 141 L C 2.367 179.213 176.870 -0.039 0.000 1.071 141 L CA 2.099 56.880 54.840 -0.099 0.000 0.749 141 L CB -0.686 41.316 42.059 -0.095 0.000 0.890 141 L HN 0.141 nan 8.230 nan 0.000 0.431 142 V N -1.198 118.689 119.914 -0.044 0.000 2.594 142 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 142 V C 2.290 178.377 176.094 -0.010 0.000 1.069 142 V CA 1.449 63.743 62.300 -0.010 0.000 1.082 142 V CB 0.127 31.949 31.823 -0.002 0.000 0.680 142 V HN 0.365 nan 8.190 nan 0.000 0.469 143 V N -0.276 119.616 119.914 -0.037 0.000 3.406 143 V HA 0.062 4.182 4.120 -0.000 0.000 0.263 143 V C 1.041 177.118 176.094 -0.028 0.000 1.172 143 V CA 0.418 62.698 62.300 -0.033 0.000 1.140 143 V CB -0.648 31.144 31.823 -0.051 0.000 0.784 143 V HN 0.652 nan 8.190 nan 0.000 0.467 144 N N 0.536 119.221 118.700 -0.024 0.000 2.458 144 N HA -0.040 4.700 4.740 -0.000 0.000 0.258 144 N C 1.075 176.591 175.510 0.010 0.000 1.219 144 N CA -0.014 53.031 53.050 -0.009 0.000 0.902 144 N CB 0.666 39.159 38.487 0.010 0.000 1.076 144 N HN -0.134 nan 8.380 nan 0.000 0.455 145 K N 1.566 121.965 120.400 -0.001 0.000 2.286 145 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 145 K C 0.224 176.816 176.600 -0.014 0.000 1.045 145 K CA 1.447 57.728 56.287 -0.009 0.000 0.935 145 K CB 0.107 32.600 32.500 -0.012 0.000 0.737 145 K HN 0.680 nan 8.250 nan 0.000 0.460 146 E N -1.581 118.627 120.200 0.013 0.000 2.548 146 E HA 0.169 4.519 4.350 -0.000 0.000 0.206 146 E C 0.440 176.947 176.600 -0.155 0.000 1.005 146 E CA 0.135 56.502 56.400 -0.055 0.000 0.951 146 E CB 0.802 30.491 29.700 -0.019 0.000 1.035 146 E HN 0.179 nan 8.360 nan 0.000 0.470 147 A N 1.325 124.125 122.820 -0.033 0.000 2.278 147 A HA 0.048 4.368 4.320 -0.000 0.000 0.212 147 A C 0.750 178.277 177.584 -0.096 0.000 1.213 147 A CA 0.066 52.087 52.037 -0.027 0.000 0.840 147 A CB -0.061 18.991 19.000 0.086 0.000 0.866 147 A HN -0.046 nan 8.150 nan 0.000 0.489 148 K N 0.298 120.627 120.400 -0.117 0.000 2.249 148 K HA 0.210 4.530 4.320 -0.000 0.000 0.280 148 K C 0.014 176.542 176.600 -0.119 0.000 1.033 148 K CA -0.118 56.102 56.287 -0.112 0.000 0.946 148 K CB 0.299 32.740 32.500 -0.099 0.000 1.005 148 K HN 0.459 nan 8.250 nan 0.000 0.469 149 N N 1.255 119.906 118.700 -0.083 0.000 2.776 149 N HA -0.159 4.580 4.740 -0.000 0.000 0.250 149 N C 0.094 175.593 175.510 -0.020 0.000 1.112 149 N CA 0.225 53.268 53.050 -0.011 0.000 0.733 149 N CB -0.073 38.404 38.487 -0.018 0.000 1.097 149 N HN 0.394 nan 8.380 nan 0.000 0.558 150 K N 0.459 120.780 120.400 -0.131 0.000 2.379 150 K HA 0.251 4.571 4.320 -0.000 0.000 0.194 150 K C 1.184 177.554 176.600 -0.384 0.000 1.031 150 K CA 1.086 57.249 56.287 -0.206 0.000 1.037 150 K CB 0.030 32.408 32.500 -0.204 0.000 0.824 150 K HN 0.534 nan 8.250 nan 0.000 0.516 151 G N 0.835 109.332 108.800 -0.505 0.000 2.781 151 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.683 151 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.683 151 G C -0.016 174.730 174.900 -0.257 0.000 1.390 151 G CA -0.434 44.270 45.100 -0.660 0.000 0.850 151 G HN -0.051 nan 8.290 nan 0.000 0.557 155 A N 6.331 129.055 122.820 -0.160 0.000 2.360 155 A HA 0.918 5.237 4.320 -0.000 0.000 0.309 155 A C -0.868 176.624 177.584 -0.152 0.000 1.311 155 A CA -0.333 51.618 52.037 -0.144 0.000 0.805 155 A CB 0.455 19.382 19.000 -0.122 0.000 1.144 155 A HN 0.668 nan 8.150 nan 0.000 0.486 156 I N 1.523 122.004 120.570 -0.150 0.000 2.730 156 I HA 0.290 4.460 4.170 -0.000 0.000 0.298 156 I C 0.268 176.349 176.117 -0.060 0.000 1.089 156 I CA -0.703 60.533 61.300 -0.106 0.000 1.041 156 I CB 2.180 40.102 38.000 -0.129 0.000 1.235 156 I HN 0.809 nan 8.210 nan 0.000 0.423 157 N N 3.938 122.617 118.700 -0.034 0.000 2.716 157 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 157 N C 0.045 175.483 175.510 -0.119 0.000 1.033 157 N CA 1.366 54.398 53.050 -0.029 0.000 0.727 157 N CB -0.688 37.817 38.487 0.029 0.000 0.950 157 N HN 0.800 nan 8.380 nan 0.000 0.541 158 D N -3.208 117.074 120.400 -0.197 0.000 2.946 158 D HA -0.213 4.427 4.640 -0.000 0.000 0.202 158 D C -0.399 175.488 176.300 -0.689 0.000 1.068 158 D CA 1.472 55.217 54.000 -0.425 0.000 1.011 158 D CB -1.002 39.510 40.800 -0.480 0.000 1.105 158 D HN 0.698 nan 8.370 nan 0.000 0.425 159 K N 0.291 120.469 120.400 -0.370 0.000 2.138 159 K HA 0.674 4.994 4.320 -0.000 0.000 0.263 159 K C 0.295 176.802 176.600 -0.154 0.000 0.965 159 K CA -0.596 55.551 56.287 -0.232 0.000 0.868 159 K CB 1.818 34.304 32.500 -0.024 0.000 1.083 159 K HN 0.011 nan 8.250 nan 0.000 0.443 160 I N 4.043 124.547 120.570 -0.110 0.000 2.362 160 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 160 I C -0.748 175.365 176.117 -0.006 0.000 0.994 160 I CA -0.724 60.524 61.300 -0.087 0.000 1.158 160 I CB 0.881 38.793 38.000 -0.147 0.000 1.315 160 I HN 0.277 nan 8.210 nan 0.000 0.451 161 L N 5.257 126.469 121.223 -0.018 0.000 2.381 161 L HA 0.494 4.834 4.340 -0.000 0.000 0.268 161 L C 0.127 176.975 176.870 -0.037 0.000 0.997 161 L CA -0.597 54.242 54.840 -0.001 0.000 0.818 161 L CB 2.273 44.336 42.059 0.006 0.000 1.310 161 L HN 0.618 nan 8.230 nan 0.000 0.416 162 S N 0.895 116.559 115.700 -0.060 0.000 2.565 162 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 162 S C 1.153 175.661 174.600 -0.154 0.000 1.309 162 S CA -0.109 58.022 58.200 -0.115 0.000 1.043 162 S CB 1.704 64.812 63.200 -0.152 0.000 0.939 162 S HN 0.765 nan 8.310 nan 0.000 0.504 163 A N 2.559 125.304 122.820 -0.127 0.000 1.986 163 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 163 A C 2.193 179.670 177.584 -0.178 0.000 1.171 163 A CA 1.977 53.959 52.037 -0.091 0.000 0.640 163 A CB -0.803 18.189 19.000 -0.013 0.000 0.811 163 A HN 0.891 nan 8.150 nan 0.000 0.451 164 R N -0.388 119.951 120.500 -0.269 0.000 2.153 164 R HA 0.038 4.378 4.340 -0.000 0.000 0.218 164 R C 1.815 177.708 176.300 -0.677 0.000 1.072 164 R CA 1.648 57.458 56.100 -0.482 0.000 0.990 164 R CB -0.705 29.392 30.300 -0.339 0.000 0.889 164 R HN 0.368 nan 8.270 nan 0.000 0.452 165 G N -0.866 107.547 108.800 -0.646 0.000 2.850 165 G HA2 0.072 4.032 3.960 -0.000 0.000 0.211 165 G HA3 0.072 4.032 3.960 -0.000 0.000 0.211 165 G C -0.317 174.481 174.900 -0.169 0.000 1.124 165 G CA 0.047 44.835 45.100 -0.521 0.000 0.769 165 G HN 0.167 nan 8.290 nan 0.000 0.535 166 V N 1.586 121.425 119.914 -0.125 0.000 2.585 166 V HA 0.456 4.576 4.120 -0.000 0.000 0.296 166 V C -0.517 175.624 176.094 0.080 0.000 1.035 166 V CA 0.096 62.410 62.300 0.023 0.000 1.084 166 V CB 1.264 33.106 31.823 0.033 0.000 0.953 166 V HN -0.017 nan 8.190 nan 0.000 0.483 167 V N 6.505 126.507 119.914 0.147 0.000 2.808 167 V HA 0.369 4.489 4.120 -0.000 0.000 0.308 167 V C -0.193 175.915 176.094 0.024 0.000 1.099 167 V CA -1.169 61.192 62.300 0.102 0.000 0.920 167 V CB 1.977 33.831 31.823 0.052 0.000 1.014 167 V HN 0.908 nan 8.190 nan 0.000 0.425 168 K N 1.927 122.228 120.400 -0.164 0.000 2.378 168 K HA 0.229 4.549 4.320 -0.000 0.000 0.288 168 K C 0.870 177.284 176.600 -0.309 0.000 1.057 168 K CA 0.598 56.484 56.287 -0.669 0.000 0.971 168 K CB 0.714 32.809 32.500 -0.674 0.000 0.975 168 K HN 0.961 nan 8.250 nan 0.000 0.475 169 T N 0.538 114.942 114.554 -0.251 0.000 3.010 169 T HA 0.087 4.437 4.350 -0.000 0.000 0.257 169 T C 0.188 174.870 174.700 -0.031 0.000 1.020 169 T CA -0.197 61.851 62.100 -0.086 0.000 0.938 169 T CB -0.044 68.819 68.868 -0.009 0.000 1.049 169 T HN 0.535 nan 8.240 nan 0.000 0.522 170 H N 1.095 120.072 119.070 -0.156 0.000 2.771 170 H HA 0.443 4.999 4.556 -0.000 0.000 0.361 170 H C 0.507 175.772 175.328 -0.105 0.000 1.108 170 H CA 0.003 55.995 56.048 -0.095 0.000 1.201 170 H CB 2.726 32.456 29.762 -0.054 0.000 1.681 170 H HN 0.160 nan 8.280 nan 0.000 0.534 171 S N 3.324 118.911 115.700 -0.188 0.000 2.527 171 S HA 0.077 4.547 4.470 -0.000 0.000 0.222 171 S C 1.243 175.881 174.600 0.063 0.000 0.985 171 S CA 0.200 58.357 58.200 -0.072 0.000 0.921 171 S CB 0.343 63.466 63.200 -0.128 0.000 0.772 171 S HN 0.600 nan 8.310 nan 0.000 0.529 172 L N -0.307 121.074 121.223 0.264 0.000 2.815 172 L HA 0.335 4.675 4.340 -0.000 0.000 0.241 172 L C 0.725 177.699 176.870 0.173 0.000 1.047 172 L CA -0.185 54.780 54.840 0.209 0.000 0.939 172 L CB -0.282 41.889 42.059 0.187 0.000 1.490 172 L HN 0.238 nan 8.230 nan 0.000 0.510 173 N N 1.318 120.112 118.700 0.156 0.000 2.492 173 N HA 0.004 4.744 4.740 -0.000 0.000 0.260 173 N C 1.279 176.773 175.510 -0.027 0.000 1.215 173 N CA 0.228 53.190 53.050 -0.148 0.000 0.923 173 N CB 2.330 40.436 38.487 -0.635 0.000 1.092 173 N HN 0.026 nan 8.380 nan 0.000 0.448 174 V N 0.097 120.003 119.914 -0.013 0.000 2.469 174 V HA -0.133 3.987 4.120 -0.000 0.000 0.251 174 V C 0.865 176.993 176.094 0.057 0.000 1.064 174 V CA 1.476 63.798 62.300 0.037 0.000 1.066 174 V CB -0.487 31.353 31.823 0.029 0.000 0.667 174 V HN 0.575 nan 8.190 nan 0.000 0.461 175 D N 0.854 121.261 120.400 0.013 0.000 2.558 175 D HA 0.536 5.176 4.640 -0.000 0.000 0.221 175 D C 0.937 177.267 176.300 0.050 0.000 1.143 175 D CA 0.577 54.603 54.000 0.044 0.000 1.010 175 D CB 0.612 41.421 40.800 0.015 0.000 1.068 175 D HN 0.453 nan 8.370 nan 0.000 0.511 176 A N 2.690 125.582 122.820 0.119 0.000 2.252 176 A HA 0.222 4.542 4.320 -0.000 0.000 0.213 176 A C 0.252 177.731 177.584 -0.175 0.000 1.188 176 A CA 0.001 52.045 52.037 0.011 0.000 0.863 176 A CB 0.142 19.136 19.000 -0.009 0.000 0.893 176 A HN 0.371 nan 8.150 nan 0.000 0.495 177 F N -0.641 119.343 119.950 0.057 0.000 2.538 177 F HA 0.645 5.172 4.527 -0.000 0.000 0.325 177 F C 0.485 176.315 175.800 0.050 0.000 1.066 177 F CA -0.213 57.816 58.000 0.047 0.000 0.946 177 F CB 2.133 41.150 39.000 0.027 0.000 1.199 177 F HN -0.014 nan 8.300 nan 0.000 0.473 178 S N 0.688 116.521 115.700 0.222 0.000 2.567 178 S HA 0.452 4.922 4.470 -0.000 0.000 0.270 178 S C -1.454 173.227 174.600 0.136 0.000 1.152 178 S CA -0.668 57.622 58.200 0.149 0.000 0.835 178 S CB 1.607 64.868 63.200 0.101 0.000 1.115 178 S HN 0.588 nan 8.310 nan 0.000 0.459 179 S N 3.175 118.950 115.700 0.125 0.000 2.457 179 S HA 0.513 4.983 4.470 -0.000 0.000 0.216 179 S C -1.929 172.760 174.600 0.147 0.000 1.392 179 S CA -1.653 56.619 58.200 0.121 0.000 1.102 179 S CB 0.418 63.689 63.200 0.119 0.000 1.114 179 S HN 0.559 nan 8.310 nan 0.000 0.484 180 P HA -0.125 nan 4.420 nan 0.000 0.216 180 P C 0.614 177.991 177.300 0.129 0.000 1.154 180 P CA 1.404 64.572 63.100 0.112 0.000 0.865 180 P CB 0.211 31.968 31.700 0.095 0.000 0.789 181 D N -3.030 117.487 120.400 0.196 0.000 2.394 181 D HA 0.110 4.750 4.640 -0.000 0.000 0.226 181 D C 1.844 178.223 176.300 0.132 0.000 0.990 181 D CA 0.646 54.739 54.000 0.155 0.000 0.902 181 D CB -0.210 40.686 40.800 0.160 0.000 1.038 181 D HN 0.200 nan 8.370 nan 0.000 0.499 182 F N 1.116 121.089 119.950 0.040 0.000 2.243 182 F HA 0.259 4.786 4.527 -0.000 0.000 0.287 182 F C 1.461 177.297 175.800 0.059 0.000 1.067 182 F CA 0.777 58.805 58.000 0.047 0.000 1.304 182 F CB 0.290 39.319 39.000 0.047 0.000 1.087 182 F HN -0.048 nan 8.300 nan 0.000 0.513 183 G N 1.179 110.159 108.800 0.301 0.000 2.785 183 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 183 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 183 G C -1.314 173.715 174.900 0.214 0.000 1.155 183 G CA -1.097 44.127 45.100 0.207 0.000 0.760 183 G HN 0.106 nan 8.290 nan 0.000 0.624 184 D N 0.410 120.931 120.400 0.201 0.000 2.622 184 D HA 0.018 4.658 4.640 -0.000 0.000 0.227 184 D C 1.925 178.370 176.300 0.241 0.000 1.159 184 D CA 0.243 54.369 54.000 0.210 0.000 0.865 184 D CB 0.482 41.435 40.800 0.254 0.000 1.207 184 D HN 0.404 nan 8.370 nan 0.000 0.492 185 L N 0.505 121.841 121.223 0.188 0.000 2.072 185 L HA 0.082 4.422 4.340 -0.000 0.000 0.205 185 L C 1.541 178.532 176.870 0.200 0.000 1.079 185 L CA 1.526 56.503 54.840 0.229 0.000 0.752 185 L CB -0.327 41.871 42.059 0.232 0.000 0.906 185 L HN 0.619 nan 8.230 nan 0.000 0.436 186 G N -3.103 105.705 108.800 0.013 0.000 2.500 186 G HA2 0.314 4.274 3.960 -0.000 0.000 0.299 186 G HA3 0.314 4.274 3.960 -0.000 0.000 0.299 186 G C -2.369 172.417 174.900 -0.190 0.000 1.242 186 G CA -0.378 44.486 45.100 -0.393 0.000 0.859 186 G HN -0.191 nan 8.290 nan 0.000 0.481 187 Y N -0.845 119.197 120.300 -0.431 0.000 2.571 187 Y HA 0.717 5.267 4.550 -0.000 0.000 0.341 187 Y C -1.005 174.848 175.900 -0.079 0.000 1.076 187 Y CA -0.982 57.037 58.100 -0.136 0.000 1.029 187 Y CB 2.073 40.551 38.460 0.030 0.000 1.308 187 Y HN 0.491 nan 8.280 nan 0.000 0.461 188 I N 5.885 126.302 120.570 -0.254 0.000 2.439 188 I HA 0.436 4.606 4.170 -0.000 0.000 0.285 188 I C -1.066 175.099 176.117 0.080 0.000 1.021 188 I CA -1.155 60.106 61.300 -0.065 0.000 1.091 188 I CB 1.642 39.540 38.000 -0.169 0.000 1.242 188 I HN 0.397 nan 8.210 nan 0.000 0.439 189 V N 2.404 122.494 119.914 0.293 0.000 2.313 189 V HA 0.501 4.621 4.120 -0.000 0.000 0.278 189 V C -0.344 175.873 176.094 0.206 0.000 1.017 189 V CA -0.273 62.199 62.300 0.287 0.000 0.823 189 V CB 0.965 32.992 31.823 0.340 0.000 1.010 189 V HN 0.840 nan 8.190 nan 0.000 0.443 190 D N 4.491 124.979 120.400 0.147 0.000 2.697 190 D HA -0.100 4.540 4.640 -0.000 0.000 0.238 190 D C 1.375 177.779 176.300 0.173 0.000 1.152 190 D CA 2.230 56.305 54.000 0.125 0.000 0.666 190 D CB -1.256 39.602 40.800 0.096 0.000 1.037 190 D HN 1.894 nan 8.370 nan 0.000 0.423 191 G N -0.877 108.055 108.800 0.221 0.000 2.245 191 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.264 191 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.264 191 G C 0.417 175.326 174.900 0.015 0.000 0.985 191 G CA 0.673 45.895 45.100 0.204 0.000 0.625 191 G HN 0.515 nan 8.290 nan 0.000 0.536 192 K N 0.512 120.916 120.400 0.007 0.000 2.201 192 K HA 0.550 4.870 4.320 -0.000 0.000 0.278 192 K C 0.015 176.425 176.600 -0.318 0.000 1.027 192 K CA -0.562 55.630 56.287 -0.157 0.000 0.909 192 K CB 2.223 34.651 32.500 -0.120 0.000 1.062 192 K HN 0.032 nan 8.250 nan 0.000 0.465 193 V N 4.862 124.487 119.914 -0.482 0.000 2.439 193 V HA 0.347 4.467 4.120 -0.000 0.000 0.282 193 V C -0.713 174.914 176.094 -0.779 0.000 1.039 193 V CA -0.515 61.474 62.300 -0.517 0.000 0.913 193 V CB 0.345 31.924 31.823 -0.406 0.000 0.983 193 V HN 0.518 nan 8.190 nan 0.000 0.460 194 F N 4.529 124.252 119.950 -0.378 0.000 2.477 194 F HA 0.613 5.140 4.527 -0.000 0.000 0.335 194 F C -0.341 175.078 175.800 -0.635 0.000 1.130 194 F CA -0.562 57.235 58.000 -0.338 0.000 0.948 194 F CB 1.442 40.322 39.000 -0.199 0.000 1.154 194 F HN 0.274 nan 8.300 nan 0.000 0.439 195 F N 2.680 122.575 119.950 -0.092 0.000 2.404 195 F HA 0.367 4.894 4.527 0.000 0.000 0.339 195 F C 0.182 175.957 175.800 -0.042 0.000 1.105 195 F CA -0.393 57.523 58.000 -0.140 0.000 1.087 195 F CB 0.953 39.928 39.000 -0.042 0.000 1.143 195 F HN 0.446 nan 8.300 nan 0.000 0.491 196 Y N -0.232 120.249 120.300 0.302 0.000 2.607 196 Y HA 0.254 4.804 4.550 -0.000 0.000 0.276 196 Y C 0.520 176.522 175.900 0.171 0.000 1.117 196 Y CA -0.225 57.992 58.100 0.195 0.000 1.273 196 Y CB 0.044 38.593 38.460 0.149 0.000 1.282 196 Y HN 0.354 nan 8.280 nan 0.000 0.514 197 N N 0.176 119.079 118.700 0.339 0.000 2.284 197 N HA 0.231 4.971 4.740 -0.000 0.000 0.289 197 N C -1.525 174.083 175.510 0.165 0.000 1.179 197 N CA -0.633 52.555 53.050 0.229 0.000 0.774 197 N CB 1.538 40.162 38.487 0.229 0.000 1.548 197 N HN 0.078 nan 8.380 nan 0.000 0.473 198 N N -0.467 118.300 118.700 0.113 0.000 2.400 198 N HA 0.317 5.057 4.740 -0.000 0.000 0.288 198 N C -0.575 175.007 175.510 0.120 0.000 1.024 198 N CA -0.571 52.525 53.050 0.075 0.000 0.894 198 N CB 2.519 41.033 38.487 0.044 0.000 1.173 198 N HN 0.159 nan 8.380 nan 0.000 0.487 199 V N 3.462 123.451 119.914 0.124 0.000 2.775 199 V HA 0.158 4.278 4.120 -0.000 0.000 0.299 199 V C 0.815 177.024 176.094 0.192 0.000 1.062 199 V CA 0.310 62.720 62.300 0.184 0.000 1.063 199 V CB 0.632 32.528 31.823 0.122 0.000 0.994 199 V HN 0.721 nan 8.190 nan 0.000 0.483 200 I N 3.935 124.633 120.570 0.214 0.000 3.462 200 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 200 I C 0.799 177.003 176.117 0.143 0.000 1.236 200 I CA -0.130 61.258 61.300 0.148 0.000 1.418 200 I CB -0.064 37.998 38.000 0.104 0.000 1.102 200 I HN 0.505 nan 8.210 nan 0.000 0.441 201 K N 2.741 123.269 120.400 0.213 0.000 2.451 201 K HA 0.198 4.518 4.320 -0.000 0.000 0.280 201 K C 0.095 176.802 176.600 0.178 0.000 1.020 201 K CA -0.014 56.382 56.287 0.183 0.000 1.008 201 K CB 0.459 33.110 32.500 0.251 0.000 0.917 201 K HN 0.063 nan 8.250 nan 0.000 0.478 202 A N 3.811 126.661 122.820 0.049 0.000 2.531 202 A HA 0.217 4.537 4.320 -0.000 0.000 0.236 202 A C 0.084 177.785 177.584 0.196 0.000 1.062 202 A CA 0.326 52.366 52.037 0.004 0.000 0.760 202 A CB -0.388 18.569 19.000 -0.071 0.000 0.995 202 A HN 0.955 nan 8.150 nan 0.000 0.501 203 H N -1.799 117.355 119.070 0.140 0.000 2.948 203 H HA 0.616 5.172 4.556 -0.000 0.000 0.315 203 H C 0.489 175.837 175.328 0.033 0.000 1.360 203 H CA 0.310 56.417 56.048 0.098 0.000 1.125 203 H CB -0.184 29.617 29.762 0.066 0.000 1.844 203 H HN 1.566 nan 8.280 nan 0.000 0.529 204 T N -1.382 113.303 114.554 0.218 0.000 13.618 204 T HA -0.418 3.932 4.350 -0.000 0.000 0.415 204 T C 1.406 176.109 174.700 0.005 0.000 1.445 204 T CA 1.779 63.947 62.100 0.113 0.000 2.324 204 T CB -1.597 67.386 68.868 0.193 0.000 2.756 204 T HN 0.788 nan 8.240 nan 0.000 0.458 205 K N 2.077 122.466 120.400 -0.018 0.000 2.280 205 K HA -0.005 4.314 4.320 -0.000 0.000 0.202 205 K C 1.763 178.322 176.600 -0.068 0.000 1.047 205 K CA 1.466 57.723 56.287 -0.050 0.000 0.942 205 K CB -0.406 32.062 32.500 -0.054 0.000 0.739 205 K HN 0.568 nan 8.250 nan 0.000 0.457 206 N N 0.262 118.912 118.700 -0.083 0.000 2.322 206 N HA 0.039 4.778 4.740 -0.000 0.000 0.194 206 N C -0.246 175.287 175.510 0.039 0.000 1.126 206 N CA 0.083 53.104 53.050 -0.048 0.000 0.845 206 N CB 0.684 39.115 38.487 -0.094 0.000 0.976 206 N HN 0.049 nan 8.380 nan 0.000 0.475 207 A N 1.712 124.503 122.820 -0.047 0.000 2.292 207 A HA 0.444 4.764 4.320 -0.000 0.000 0.319 207 A C -1.659 175.674 177.584 -0.418 0.000 1.206 207 A CA -1.307 50.583 52.037 -0.244 0.000 0.835 207 A CB 1.103 20.004 19.000 -0.165 0.000 1.164 207 A HN -0.091 nan 8.150 nan 0.000 0.505 208 P HA 0.107 nan 4.420 nan 0.000 0.255 208 P C -0.595 176.255 177.300 -0.750 0.000 1.301 208 P CA 0.192 62.885 63.100 -0.679 0.000 0.817 208 P CB -0.243 31.050 31.700 -0.678 0.000 1.259 209 F N 1.103 120.854 119.950 -0.332 0.000 2.411 209 F HA 0.381 4.908 4.527 -0.000 0.000 0.350 209 F C 0.847 176.527 175.800 -0.199 0.000 1.114 209 F CA -0.732 57.099 58.000 -0.282 0.000 1.135 209 F CB 0.575 39.354 39.000 -0.370 0.000 1.120 209 F HN -0.218 nan 8.300 nan 0.000 0.495 210 D N 2.773 123.188 120.400 0.025 0.000 2.453 210 D HA 0.309 4.949 4.640 -0.000 0.000 0.238 210 D C 0.202 176.522 176.300 0.032 0.000 1.088 210 D CA -0.473 53.529 54.000 0.003 0.000 0.854 210 D CB 1.526 42.320 40.800 -0.010 0.000 1.076 210 D HN 0.319 nan 8.370 nan 0.000 0.533 211 V N 1.756 121.687 119.914 0.028 0.000 3.542 211 V HA 0.130 4.250 4.120 -0.000 0.000 0.296 211 V C 1.972 178.107 176.094 0.068 0.000 1.364 211 V CA 0.436 62.780 62.300 0.073 0.000 1.118 211 V CB -0.039 31.869 31.823 0.141 0.000 0.972 211 V HN 0.445 nan 8.190 nan 0.000 0.430 212 S N 1.995 117.719 115.700 0.040 0.000 2.381 212 S HA -0.264 4.206 4.470 -0.000 0.000 0.230 212 S C 1.786 176.408 174.600 0.036 0.000 1.052 212 S CA 2.187 60.407 58.200 0.034 0.000 1.068 212 S CB -0.189 63.023 63.200 0.020 0.000 0.918 212 S HN 0.661 nan 8.310 nan 0.000 0.448 213 K N 0.707 121.128 120.400 0.035 0.000 2.358 213 K HA 0.353 4.673 4.320 -0.000 0.000 0.197 213 K C 0.095 176.717 176.600 0.037 0.000 1.025 213 K CA -0.067 56.238 56.287 0.031 0.000 1.104 213 K CB -0.099 32.415 32.500 0.024 0.000 0.855 213 K HN 0.440 nan 8.250 nan 0.000 0.531 214 L N 1.669 122.922 121.223 0.051 0.000 2.349 214 L HA 0.146 4.486 4.340 -0.000 0.000 0.275 214 L C 1.407 178.307 176.870 0.050 0.000 1.115 214 L CA -0.051 54.822 54.840 0.055 0.000 0.820 214 L CB 1.074 43.180 42.059 0.078 0.000 1.135 214 L HN 0.093 nan 8.230 nan 0.000 0.445 215 T N -2.997 111.579 114.554 0.035 0.000 3.044 215 T HA 0.170 4.520 4.350 -0.000 0.000 0.260 215 T C 0.416 175.124 174.700 0.015 0.000 1.019 215 T CA 0.175 62.288 62.100 0.023 0.000 0.921 215 T CB 0.240 69.115 68.868 0.013 0.000 1.053 215 T HN 0.634 nan 8.240 nan 0.000 0.533 216 S N 0.223 115.936 115.700 0.023 0.000 2.615 216 S HA 0.736 5.206 4.470 -0.000 0.000 0.269 216 S C -1.777 172.841 174.600 0.030 0.000 1.161 216 S CA -1.095 57.112 58.200 0.011 0.000 0.817 216 S CB 1.260 64.460 63.200 -0.001 0.000 1.131 216 S HN 0.272 nan 8.310 nan 0.000 0.467 217 L N 0.957 122.191 121.223 0.019 0.000 2.370 217 L HA 0.629 4.969 4.340 -0.000 0.000 0.266 217 L C -2.484 174.406 176.870 0.033 0.000 1.002 217 L CA -2.329 52.538 54.840 0.045 0.000 0.818 217 L CB 1.790 43.886 42.059 0.063 0.000 1.325 217 L HN 0.538 nan 8.230 nan 0.000 0.418 218 P HA -0.024 nan 4.420 nan 0.000 0.264 218 P C -0.829 176.497 177.300 0.044 0.000 1.179 218 P CA -0.061 63.069 63.100 0.050 0.000 0.763 218 P CB 0.422 32.164 31.700 0.070 0.000 0.806 219 K N 2.376 122.798 120.400 0.037 0.000 2.349 219 K HA 0.303 4.623 4.320 -0.000 0.000 0.289 219 K C -1.117 175.518 176.600 0.058 0.000 1.064 219 K CA -0.298 56.009 56.287 0.032 0.000 0.947 219 K CB 0.174 32.688 32.500 0.022 0.000 1.007 219 K HN 0.174 nan 8.250 nan 0.000 0.478 220 V N 4.851 124.803 119.914 0.063 0.000 2.531 220 V HA 0.288 4.408 4.120 -0.000 0.000 0.301 220 V C -0.486 175.657 176.094 0.081 0.000 1.034 220 V CA -0.945 61.408 62.300 0.089 0.000 0.865 220 V CB 1.814 33.707 31.823 0.116 0.000 0.995 220 V HN 0.822 nan 8.190 nan 0.000 0.424 221 D N 3.559 124.011 120.400 0.088 0.000 2.467 221 D HA 0.651 5.291 4.640 -0.000 0.000 0.245 221 D C -0.796 175.564 176.300 0.100 0.000 1.038 221 D CA -0.413 53.636 54.000 0.081 0.000 1.038 221 D CB 3.055 43.895 40.800 0.068 0.000 1.278 221 D HN 0.308 nan 8.370 nan 0.000 0.564 222 I N 1.493 122.123 120.570 0.100 0.000 2.418 222 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 222 I C -0.310 175.888 176.117 0.135 0.000 1.008 222 I CA -0.548 60.825 61.300 0.122 0.000 1.104 222 I CB 1.637 39.717 38.000 0.132 0.000 1.264 222 I HN 0.042 nan 8.210 nan 0.000 0.438 223 L N 5.263 126.574 121.223 0.147 0.000 2.331 223 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 223 L C -1.130 175.886 176.870 0.243 0.000 1.015 223 L CA -0.937 54.012 54.840 0.182 0.000 0.807 223 L CB 1.874 44.021 42.059 0.148 0.000 1.293 223 L HN 0.427 nan 8.230 nan 0.000 0.451 224 Y N -0.445 119.941 120.300 0.143 0.000 2.524 224 Y HA 0.505 5.055 4.550 -0.000 0.000 0.344 224 Y C -0.178 175.871 175.900 0.247 0.000 1.012 224 Y CA -0.319 57.890 58.100 0.182 0.000 1.068 224 Y CB 2.303 40.870 38.460 0.177 0.000 1.249 224 Y HN 0.469 nan 8.280 nan 0.000 0.468 225 S N 3.349 119.096 115.700 0.078 0.000 2.566 225 S HA 0.835 5.304 4.470 -0.000 0.000 0.298 225 S C -1.826 172.929 174.600 0.258 0.000 1.083 225 S CA -0.242 58.011 58.200 0.089 0.000 0.978 225 S CB 0.758 63.934 63.200 -0.040 0.000 1.073 225 S HN 0.644 nan 8.310 nan 0.000 0.491 226 Y N -0.461 119.905 120.300 0.110 0.000 2.814 226 Y HA 0.585 5.135 4.550 -0.000 0.000 0.348 226 Y C -0.342 175.637 175.900 0.131 0.000 1.245 226 Y CA -1.182 56.998 58.100 0.133 0.000 1.086 226 Y CB 0.381 38.958 38.460 0.194 0.000 1.373 226 Y HN 0.491 nan 8.280 nan 0.000 0.451 227 S N 1.212 117.066 115.700 0.257 0.000 2.552 227 S HA 0.096 4.566 4.470 -0.000 0.000 0.289 227 S C 0.428 175.071 174.600 0.072 0.000 1.304 227 S CA 0.926 59.237 58.200 0.185 0.000 1.063 227 S CB -0.588 62.713 63.200 0.168 0.000 0.848 227 S HN 0.994 nan 8.310 nan 0.000 0.499 228 N N 1.884 120.580 118.700 -0.006 0.000 2.725 228 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 228 N C -1.019 174.233 175.510 -0.430 0.000 1.103 228 N CA 0.886 53.833 53.050 -0.172 0.000 0.707 228 N CB -1.121 37.371 38.487 0.009 0.000 1.043 228 N HN 0.766 nan 8.380 nan 0.000 0.553 229 D N -0.453 119.411 120.400 -0.892 0.000 2.662 229 D HA 0.032 4.672 4.640 -0.000 0.000 0.233 229 D C 1.162 177.143 176.300 -0.533 0.000 1.129 229 D CA 1.492 54.869 54.000 -1.038 0.000 0.851 229 D CB 0.132 40.397 40.800 -0.891 0.000 1.152 229 D HN 0.478 nan 8.370 nan 0.000 0.507 230 G N 2.094 110.744 108.800 -0.250 0.000 3.575 230 G HA2 0.021 3.981 3.960 -0.000 0.000 0.273 230 G HA3 0.021 3.981 3.960 -0.000 0.000 0.273 230 G C 1.218 176.122 174.900 0.006 0.000 1.053 230 G CA -0.269 44.793 45.100 -0.063 0.000 0.803 230 G HN 0.405 nan 8.290 nan 0.000 0.528 231 S N 0.423 116.121 115.700 -0.004 0.000 2.515 231 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 231 S C 2.534 177.157 174.600 0.037 0.000 0.987 231 S CA 0.697 58.938 58.200 0.068 0.000 0.936 231 S CB 0.021 63.289 63.200 0.114 0.000 0.766 231 S HN 0.514 nan 8.310 nan 0.000 0.528 232 G N 2.090 110.891 108.800 0.002 0.000 2.529 232 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 232 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 232 G C 1.426 176.341 174.900 0.025 0.000 1.177 232 G CA 1.384 46.490 45.100 0.010 0.000 0.773 232 G HN 0.444 nan 8.290 nan 0.000 0.573 233 V N 1.545 121.474 119.914 0.024 0.000 2.332 233 V HA -0.169 3.950 4.120 -0.000 0.000 0.248 233 V C 3.335 179.453 176.094 0.039 0.000 1.055 233 V CA 2.172 64.490 62.300 0.031 0.000 1.038 233 V CB -0.975 30.863 31.823 0.026 0.000 0.651 233 V HN 0.528 nan 8.190 nan 0.000 0.450 234 A N -0.142 122.704 122.820 0.043 0.000 1.933 234 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 234 A C 2.411 180.031 177.584 0.060 0.000 1.175 234 A CA 2.034 54.098 52.037 0.045 0.000 0.628 234 A CB -0.700 18.335 19.000 0.057 0.000 0.814 234 A HN 0.576 nan 8.150 nan 0.000 0.444 235 A N -0.457 122.403 122.820 0.066 0.000 1.898 235 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 235 A C 2.105 179.752 177.584 0.105 0.000 1.181 235 A CA 1.863 53.947 52.037 0.078 0.000 0.620 235 A CB -0.408 18.625 19.000 0.056 0.000 0.819 235 A HN 0.506 nan 8.150 nan 0.000 0.442 236 K N -0.401 120.052 120.400 0.088 0.000 2.032 236 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 236 K C 2.238 178.949 176.600 0.185 0.000 1.048 236 K CA 1.333 57.695 56.287 0.125 0.000 0.927 236 K CB -0.297 32.255 32.500 0.087 0.000 0.712 236 K HN 0.433 nan 8.250 nan 0.000 0.441 237 A N 0.800 123.696 122.820 0.127 0.000 1.898 237 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 237 A C 2.066 179.729 177.584 0.131 0.000 1.181 237 A CA 1.156 53.263 52.037 0.117 0.000 0.620 237 A CB -0.571 18.422 19.000 -0.010 0.000 0.819 237 A HN 0.209 nan 8.150 nan 0.000 0.442 238 L N -2.020 119.265 121.223 0.103 0.000 2.012 238 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 238 L C 2.480 179.464 176.870 0.189 0.000 1.073 238 L CA 1.893 56.803 54.840 0.116 0.000 0.748 238 L CB -0.623 41.501 42.059 0.108 0.000 0.891 238 L HN 0.496 nan 8.230 nan 0.000 0.431 239 F N 1.040 121.034 119.950 0.072 0.000 2.126 239 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 239 F C 2.393 178.242 175.800 0.081 0.000 1.096 239 F CA 1.738 59.777 58.000 0.064 0.000 1.255 239 F CB -0.167 38.859 39.000 0.044 0.000 0.997 239 F HN 0.073 nan 8.300 nan 0.000 0.479 240 E N -1.423 118.871 120.200 0.156 0.000 2.338 240 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 240 E C 0.686 177.276 176.600 -0.017 0.000 1.007 240 E CA 0.821 57.246 56.400 0.041 0.000 0.849 240 E CB -0.279 29.519 29.700 0.164 0.000 0.774 240 E HN 0.597 nan 8.360 nan 0.000 0.506 241 H N -0.867 118.168 119.070 -0.058 0.000 2.524 241 H HA 0.236 4.792 4.556 -0.000 0.000 0.297 241 H C 0.795 176.080 175.328 -0.073 0.000 1.115 241 H CA 0.149 56.163 56.048 -0.056 0.000 1.027 241 H CB 0.820 30.569 29.762 -0.022 0.000 1.591 241 H HN 0.305 nan 8.280 nan 0.000 0.543 242 G N 1.161 109.928 108.800 -0.056 0.000 2.194 242 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.236 242 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.236 242 G C 0.542 175.415 174.900 -0.045 0.000 0.987 242 G CA 0.068 45.121 45.100 -0.078 0.000 0.635 242 G HN 0.350 nan 8.290 nan 0.000 0.520 243 T N 2.350 116.907 114.554 0.006 0.000 2.784 243 T HA 0.349 4.699 4.350 -0.000 0.000 0.291 243 T C 1.479 176.237 174.700 0.097 0.000 0.942 243 T CA 0.412 62.552 62.100 0.066 0.000 1.161 243 T CB 1.078 70.014 68.868 0.113 0.000 0.885 243 T HN 0.198 nan 8.240 nan 0.000 0.534 244 K N 2.200 122.652 120.400 0.088 0.000 2.211 244 K HA 0.186 4.506 4.320 -0.000 0.000 0.201 244 K C 1.215 177.899 176.600 0.141 0.000 1.052 244 K CA 0.258 56.613 56.287 0.113 0.000 0.973 244 K CB 0.197 32.744 32.500 0.080 0.000 0.766 244 K HN 0.645 nan 8.250 nan 0.000 0.466 245 G N 0.755 109.630 108.800 0.125 0.000 2.571 245 G HA2 0.672 4.632 3.960 -0.000 0.000 0.304 245 G HA3 0.672 4.632 3.960 -0.000 0.000 0.304 245 G C -1.079 173.892 174.900 0.117 0.000 1.314 245 G CA -0.595 44.578 45.100 0.121 0.000 0.975 245 G HN -0.018 nan 8.290 nan 0.000 0.485 246 I N 1.273 121.907 120.570 0.106 0.000 2.465 246 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 246 I C -0.488 175.692 176.117 0.105 0.000 1.014 246 I CA -1.054 60.309 61.300 0.105 0.000 1.093 246 I CB 2.359 40.418 38.000 0.099 0.000 1.267 246 I HN 0.059 nan 8.210 nan 0.000 0.431 247 V N 6.818 126.801 119.914 0.115 0.000 2.427 247 V HA 0.329 4.449 4.120 -0.000 0.000 0.286 247 V C 0.015 176.171 176.094 0.103 0.000 1.034 247 V CA -0.635 61.731 62.300 0.111 0.000 0.893 247 V CB 1.795 33.699 31.823 0.135 0.000 0.982 247 V HN 0.391 nan 8.190 nan 0.000 0.452 248 V N 4.036 124.000 119.914 0.083 0.000 2.370 248 V HA 0.553 4.673 4.120 -0.000 0.000 0.283 248 V C 0.623 176.725 176.094 0.013 0.000 1.023 248 V CA -0.657 61.681 62.300 0.063 0.000 0.857 248 V CB 1.512 33.373 31.823 0.063 0.000 0.985 248 V HN 0.963 nan 8.190 nan 0.000 0.443 249 A N 4.423 127.231 122.820 -0.021 0.000 2.805 249 A HA 0.610 4.930 4.320 -0.000 0.000 0.301 249 A C 0.930 178.366 177.584 -0.246 0.000 1.557 249 A CA 0.236 52.192 52.037 -0.135 0.000 1.254 249 A CB -0.583 18.296 19.000 -0.202 0.000 1.114 249 A HN 1.019 nan 8.150 nan 0.000 0.553 250 G N 1.437 110.151 108.800 -0.142 0.000 2.599 250 G HA2 0.434 4.394 3.960 -0.000 0.000 0.264 250 G HA3 0.434 4.394 3.960 -0.000 0.000 0.264 250 G C 0.500 175.314 174.900 -0.144 0.000 1.200 250 G CA 0.284 45.305 45.100 -0.132 0.000 0.896 250 G HN 1.089 nan 8.290 nan 0.000 0.536 251 S N -0.359 115.279 115.700 -0.104 0.000 2.601 251 S HA 0.630 5.100 4.470 -0.000 0.000 0.271 251 S C 1.269 175.836 174.600 -0.056 0.000 1.305 251 S CA 0.333 58.490 58.200 -0.071 0.000 1.022 251 S CB 0.941 64.123 63.200 -0.030 0.000 0.940 251 S HN 2.333 nan 8.310 nan 0.000 0.525 252 G N 1.667 110.444 108.800 -0.037 0.000 2.652 252 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.318 252 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.318 252 G C 0.593 175.473 174.900 -0.034 0.000 1.295 252 G CA 0.453 45.535 45.100 -0.030 0.000 0.999 252 G HN 2.083 nan 8.290 nan 0.000 0.548 253 A N 0.653 123.452 122.820 -0.035 0.000 3.117 253 A HA 0.632 4.952 4.320 -0.000 0.000 0.255 253 A C 1.817 179.372 177.584 -0.048 0.000 1.583 253 A CA 1.379 53.396 52.037 -0.033 0.000 1.234 253 A CB -1.293 17.690 19.000 -0.029 0.000 1.076 253 A HN 2.825 nan 8.150 nan 0.000 0.653 254 G N -0.258 108.508 108.800 -0.058 0.000 2.165 254 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.226 254 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.226 254 G C 0.156 174.992 174.900 -0.106 0.000 1.035 254 G CA 0.147 45.202 45.100 -0.075 0.000 0.744 254 G HN 0.733 nan 8.290 nan 0.000 0.501 255 S N -0.253 115.389 115.700 -0.098 0.000 2.545 255 S HA 0.677 5.147 4.470 -0.000 0.000 0.275 255 S C 0.479 175.014 174.600 -0.107 0.000 1.299 255 S CA -0.123 58.009 58.200 -0.112 0.000 1.048 255 S CB 1.315 64.461 63.200 -0.091 0.000 0.938 255 S HN 0.413 nan 8.310 nan 0.000 0.496 256 I N 3.059 123.554 120.570 -0.124 0.000 2.410 256 I HA 0.205 4.375 4.170 -0.000 0.000 0.286 256 I C 0.327 176.417 176.117 -0.046 0.000 1.009 256 I CA -0.732 60.518 61.300 -0.082 0.000 1.111 256 I CB 1.005 38.946 38.000 -0.098 0.000 1.262 256 I HN 0.639 nan 8.210 nan 0.000 0.443 257 H N 6.620 125.620 119.070 -0.116 0.000 3.152 257 H HA -0.086 4.470 4.556 -0.000 0.000 0.319 257 H C 0.996 176.270 175.328 -0.090 0.000 0.994 257 H CA 1.267 57.247 56.048 -0.112 0.000 1.370 257 H CB 1.023 30.689 29.762 -0.159 0.000 1.322 257 H HN 0.661 nan 8.280 nan 0.000 0.590 258 K N 4.218 124.635 120.400 0.028 0.000 2.074 258 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 258 K C 1.528 178.231 176.600 0.171 0.000 1.048 258 K CA 1.897 58.228 56.287 0.074 0.000 0.926 258 K CB -0.002 32.484 32.500 -0.023 0.000 0.713 258 K HN 0.714 nan 8.250 nan 0.000 0.444 259 N N 0.212 119.106 118.700 0.322 0.000 2.137 259 N HA -0.251 4.489 4.740 -0.000 0.000 0.190 259 N C 2.010 177.531 175.510 0.018 0.000 1.017 259 N CA 1.510 54.601 53.050 0.067 0.000 0.859 259 N CB -0.068 38.350 38.487 -0.116 0.000 1.002 259 N HN 0.371 nan 8.380 nan 0.000 0.428 260 Q N 1.153 120.964 119.800 0.017 0.000 2.250 260 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 260 Q C 1.918 177.954 176.000 0.059 0.000 0.941 260 Q CA 0.732 56.545 55.803 0.015 0.000 0.872 260 Q CB 0.237 28.971 28.738 -0.008 0.000 0.965 260 Q HN 0.185 nan 8.270 nan 0.000 0.480 261 K N 0.186 120.627 120.400 0.069 0.000 2.097 261 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 261 K C 1.339 178.010 176.600 0.119 0.000 1.050 261 K CA 1.505 57.853 56.287 0.102 0.000 0.938 261 K CB 0.130 32.641 32.500 0.017 0.000 0.718 261 K HN 0.229 nan 8.250 nan 0.000 0.442 262 D N 0.302 120.745 120.400 0.071 0.000 2.133 262 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 262 D C 1.871 178.193 176.300 0.037 0.000 0.997 262 D CA 1.129 55.160 54.000 0.052 0.000 0.840 262 D CB -0.133 40.688 40.800 0.035 0.000 0.947 262 D HN 0.031 nan 8.370 nan 0.000 0.452 263 V N 0.827 120.759 119.914 0.030 0.000 2.323 263 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 263 V C 2.658 178.740 176.094 -0.019 0.000 1.041 263 V CA 0.900 63.201 62.300 0.002 0.000 1.025 263 V CB -0.426 31.400 31.823 0.005 0.000 0.656 263 V HN 0.175 nan 8.190 nan 0.000 0.451 264 L N -0.372 120.867 121.223 0.026 0.000 2.081 264 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 264 L C 2.556 179.373 176.870 -0.088 0.000 1.080 264 L CA 1.799 56.636 54.840 -0.004 0.000 0.754 264 L CB -0.705 41.441 42.059 0.144 0.000 0.893 264 L HN 0.295 nan 8.230 nan 0.000 0.433 265 K N 0.113 120.517 120.400 0.007 0.000 2.032 265 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 265 K C 2.045 178.589 176.600 -0.095 0.000 1.048 265 K CA 1.654 57.917 56.287 -0.041 0.000 0.927 265 K CB -0.145 32.392 32.500 0.062 0.000 0.712 265 K HN 0.333 nan 8.250 nan 0.000 0.441 266 E N 0.626 120.781 120.200 -0.075 0.000 2.118 266 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 266 E C 1.973 178.464 176.600 -0.182 0.000 0.992 266 E CA 1.095 57.436 56.400 -0.099 0.000 0.804 266 E CB -0.084 29.572 29.700 -0.073 0.000 0.741 266 E HN 0.265 nan 8.360 nan 0.000 0.458 267 L N 0.387 121.463 121.223 -0.246 0.000 2.179 267 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 267 L C 2.363 179.014 176.870 -0.366 0.000 1.096 267 L CA 0.401 54.980 54.840 -0.435 0.000 0.779 267 L CB -0.278 41.500 42.059 -0.469 0.000 0.922 267 L HN 0.154 nan 8.230 nan 0.000 0.443 268 L N 0.046 121.102 121.223 -0.279 0.000 2.012 268 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 268 L C 2.530 179.297 176.870 -0.172 0.000 1.073 268 L CA 1.551 56.239 54.840 -0.253 0.000 0.748 268 L CB -0.476 41.383 42.059 -0.334 0.000 0.891 268 L HN 0.202 nan 8.230 nan 0.000 0.431 269 K N 0.031 120.343 120.400 -0.147 0.000 2.360 269 K HA -0.161 4.158 4.320 -0.000 0.000 0.201 269 K C 1.627 178.184 176.600 -0.071 0.000 1.046 269 K CA 1.058 57.290 56.287 -0.092 0.000 0.945 269 K CB -0.011 32.447 32.500 -0.071 0.000 0.750 269 K HN 0.319 nan 8.250 nan 0.000 0.464 270 K N -0.917 119.414 120.400 -0.115 0.000 2.374 270 K HA 0.092 4.411 4.320 -0.000 0.000 0.196 270 K C 0.744 177.386 176.600 0.071 0.000 1.023 270 K CA 0.450 56.716 56.287 -0.035 0.000 1.103 270 K CB 1.153 33.593 32.500 -0.100 0.000 0.848 270 K HN 0.285 nan 8.250 nan 0.000 0.528 271 G N 1.490 110.298 108.800 0.013 0.000 2.184 271 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.206 271 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.206 271 G C -0.201 174.769 174.900 0.116 0.000 0.995 271 G CA -0.503 44.647 45.100 0.083 0.000 0.651 271 G HN 0.165 nan 8.290 nan 0.000 0.511 272 L N 1.936 123.193 121.223 0.056 0.000 2.490 272 L HA 0.500 4.840 4.340 -0.000 0.000 0.274 272 L C 0.457 177.326 176.870 -0.002 0.000 1.201 272 L CA -0.171 54.710 54.840 0.069 0.000 0.869 272 L CB 0.378 42.377 42.059 -0.099 0.000 1.123 272 L HN 0.048 nan 8.230 nan 0.000 0.484 273 K N 4.597 125.023 120.400 0.043 0.000 2.249 273 K HA 0.400 4.720 4.320 -0.000 0.000 0.280 273 K C -1.040 175.558 176.600 -0.004 0.000 1.033 273 K CA -0.365 55.932 56.287 0.016 0.000 0.946 273 K CB 1.443 33.985 32.500 0.070 0.000 1.005 273 K HN 0.433 nan 8.250 nan 0.000 0.469 274 V N 3.353 123.230 119.914 -0.061 0.000 2.407 274 V HA 0.225 4.345 4.120 -0.000 0.000 0.291 274 V C -0.247 175.869 176.094 0.036 0.000 1.018 274 V CA -1.012 61.274 62.300 -0.022 0.000 0.842 274 V CB 1.885 33.643 31.823 -0.109 0.000 0.996 274 V HN 0.392 nan 8.190 nan 0.000 0.426 275 V N 5.743 125.682 119.914 0.043 0.000 2.427 275 V HA 0.398 4.518 4.120 -0.000 0.000 0.286 275 V C -0.019 176.085 176.094 0.016 0.000 1.034 275 V CA -0.538 61.741 62.300 -0.035 0.000 0.893 275 V CB 2.052 33.813 31.823 -0.102 0.000 0.982 275 V HN 0.612 nan 8.190 nan 0.000 0.452 276 V N 4.915 124.823 119.914 -0.011 0.000 2.318 276 V HA 0.420 4.540 4.120 -0.000 0.000 0.271 276 V C 0.414 176.490 176.094 -0.029 0.000 1.030 276 V CA 0.294 62.593 62.300 -0.002 0.000 0.844 276 V CB 1.015 32.824 31.823 -0.023 0.000 1.015 276 V HN 0.949 nan 8.190 nan 0.000 0.460 277 S N 3.683 119.380 115.700 -0.005 0.000 2.721 277 S HA 0.804 5.274 4.470 -0.000 0.000 0.296 277 S C -0.199 174.393 174.600 -0.014 0.000 1.093 277 S CA -0.251 57.956 58.200 0.012 0.000 0.959 277 S CB 1.989 65.222 63.200 0.055 0.000 1.301 277 S HN 0.732 nan 8.310 nan 0.000 0.550 278 S N -0.807 114.888 115.700 -0.008 0.000 2.536 278 S HA 0.402 4.872 4.470 -0.000 0.000 0.271 278 S C 0.184 174.755 174.600 -0.049 0.000 1.134 278 S CA -0.724 57.452 58.200 -0.040 0.000 0.897 278 S CB 1.246 64.436 63.200 -0.016 0.000 1.094 278 S HN 0.781 nan 8.310 nan 0.000 0.473 279 R N 2.109 122.539 120.500 -0.116 0.000 2.313 279 R HA 0.252 4.592 4.340 -0.000 0.000 0.199 279 R C -0.246 176.053 176.300 -0.002 0.000 0.958 279 R CA 0.087 56.128 56.100 -0.098 0.000 1.047 279 R CB -0.396 29.726 30.300 -0.298 0.000 0.955 279 R HN 0.342 nan 8.270 nan 0.000 0.481 280 V N 1.310 121.221 119.914 -0.005 0.000 2.567 280 V HA 0.011 4.131 4.120 -0.000 0.000 0.289 280 V C 1.485 177.596 176.094 0.029 0.000 1.049 280 V CA -0.347 61.962 62.300 0.016 0.000 0.969 280 V CB 1.761 33.589 31.823 0.008 0.000 0.995 280 V HN 0.066 nan 8.190 nan 0.000 0.471 281 V N 4.077 124.012 119.914 0.035 0.000 2.358 281 V HA 0.108 4.228 4.120 -0.000 0.000 0.246 281 V C 0.985 177.107 176.094 0.047 0.000 1.047 281 V CA 1.871 64.196 62.300 0.041 0.000 1.035 281 V CB 0.216 32.060 31.823 0.036 0.000 0.658 281 V HN 0.954 nan 8.190 nan 0.000 0.452 282 A N -1.518 121.327 122.820 0.042 0.000 2.355 282 A HA 0.802 5.122 4.320 -0.000 0.000 0.324 282 A C 0.218 177.824 177.584 0.036 0.000 1.117 282 A CA 0.216 52.281 52.037 0.047 0.000 0.785 282 A CB 1.247 20.273 19.000 0.044 0.000 1.254 282 A HN 1.674 nan 8.150 nan 0.000 0.453 283 G N -1.133 107.691 108.800 0.039 0.000 2.525 283 G HA2 0.194 4.154 3.960 -0.000 0.000 0.685 283 G HA3 0.194 4.154 3.960 -0.000 0.000 0.685 283 G C -0.412 174.507 174.900 0.031 0.000 1.290 283 G CA -0.265 44.850 45.100 0.025 0.000 0.915 283 G HN 1.671 nan 8.290 nan 0.000 0.548 284 C N -0.530 118.782 119.300 0.019 0.000 2.391 284 C HA 0.751 5.211 4.460 -0.000 0.000 0.339 284 C C 1.083 176.081 174.990 0.013 0.000 1.205 284 C CA -0.244 58.789 59.018 0.025 0.000 1.937 284 C CB 0.997 28.746 27.740 0.016 0.000 2.341 284 C HN 0.894 nan 8.230 nan 0.000 0.516 285 V N 3.704 123.628 119.914 0.016 0.000 2.732 285 V HA 0.584 4.704 4.120 -0.000 0.000 0.297 285 V C 0.519 176.607 176.094 -0.011 0.000 1.060 285 V CA 0.009 62.306 62.300 -0.004 0.000 1.038 285 V CB 1.631 33.451 31.823 -0.005 0.000 1.003 285 V HN 1.039 nan 8.190 nan 0.000 0.481 286 A N 5.226 128.029 122.820 -0.028 0.000 2.291 286 A HA 0.737 5.057 4.320 -0.000 0.000 0.311 286 A C -0.993 176.561 177.584 -0.049 0.000 1.224 286 A CA -0.440 51.579 52.037 -0.030 0.000 0.821 286 A CB 1.252 20.235 19.000 -0.030 0.000 1.172 286 A HN 0.624 nan 8.150 nan 0.000 0.494 287 V N 3.236 123.126 119.914 -0.039 0.000 2.357 287 V HA 0.388 4.508 4.120 -0.000 0.000 0.284 287 V C 0.814 176.886 176.094 -0.036 0.000 1.018 287 V CA -0.373 61.895 62.300 -0.054 0.000 0.841 287 V CB 1.317 33.121 31.823 -0.032 0.000 0.991 287 V HN 1.087 nan 8.190 nan 0.000 0.437 288 S N 1.954 117.622 115.700 -0.053 0.000 2.558 288 S HA -0.011 4.459 4.470 -0.000 0.000 0.291 288 S C 0.736 175.332 174.600 -0.006 0.000 1.306 288 S CA 0.005 58.185 58.200 -0.033 0.000 1.056 288 S CB 0.434 63.607 63.200 -0.045 0.000 0.836 288 S HN 0.749 nan 8.310 nan 0.000 0.504 289 D N 1.826 122.226 120.400 0.001 0.000 2.182 289 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 289 D C 2.167 178.480 176.300 0.023 0.000 0.986 289 D CA 1.823 55.830 54.000 0.013 0.000 0.847 289 D CB -0.194 40.611 40.800 0.008 0.000 0.942 289 D HN 0.757 nan 8.370 nan 0.000 0.467 290 S N -0.204 115.507 115.700 0.018 0.000 2.406 290 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 290 S C 1.481 176.119 174.600 0.064 0.000 1.020 290 S CA 0.761 58.979 58.200 0.030 0.000 0.965 290 S CB 0.017 63.228 63.200 0.017 0.000 0.798 290 S HN 0.037 nan 8.310 nan 0.000 0.488 291 D N 1.366 121.808 120.400 0.070 0.000 2.234 291 D HA 0.070 4.709 4.640 -0.000 0.000 0.205 291 D C 1.900 178.344 176.300 0.239 0.000 0.962 291 D CA 0.733 54.841 54.000 0.180 0.000 0.855 291 D CB -0.255 40.553 40.800 0.014 0.000 0.951 291 D HN 0.598 nan 8.370 nan 0.000 0.500 292 E N 0.576 120.851 120.200 0.125 0.000 2.106 292 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 292 E C 1.878 178.523 176.600 0.075 0.000 0.984 292 E CA 0.708 57.169 56.400 0.102 0.000 0.806 292 E CB 0.209 29.944 29.700 0.058 0.000 0.750 292 E HN 0.046 nan 8.360 nan 0.000 0.458 293 K N -0.070 120.367 120.400 0.062 0.000 2.148 293 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 293 K C 1.625 178.244 176.600 0.031 0.000 1.050 293 K CA 0.496 56.807 56.287 0.039 0.000 0.942 293 K CB 0.138 32.657 32.500 0.031 0.000 0.724 293 K HN 0.081 nan 8.250 nan 0.000 0.446 294 L N -0.433 120.824 121.223 0.057 0.000 2.201 294 L HA -0.021 4.319 4.340 -0.000 0.000 0.212 294 L C 1.678 178.500 176.870 -0.081 0.000 1.105 294 L CA 2.088 56.934 54.840 0.010 0.000 0.775 294 L CB -0.402 41.702 42.059 0.075 0.000 0.913 294 L HN 0.573 nan 8.230 nan 0.000 0.440 295 G N -3.066 105.705 108.800 -0.048 0.000 2.296 295 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.188 295 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.188 295 G C 0.255 175.094 174.900 -0.103 0.000 1.000 295 G CA -0.490 44.550 45.100 -0.099 0.000 0.672 295 G HN 0.095 nan 8.290 nan 0.000 0.483 296 F N 1.793 121.730 119.950 -0.022 0.000 2.590 296 F HA 0.438 4.965 4.527 -0.000 0.000 0.389 296 F C 1.186 176.958 175.800 -0.047 0.000 1.049 296 F CA 0.320 58.299 58.000 -0.034 0.000 1.199 296 F CB 0.342 39.322 39.000 -0.035 0.000 1.058 296 F HN -0.004 nan 8.300 nan 0.000 0.556 297 I N 2.540 123.173 120.570 0.104 0.000 2.412 297 I HA 0.166 4.336 4.170 -0.000 0.000 0.296 297 I C 0.187 176.242 176.117 -0.103 0.000 0.987 297 I CA -0.630 60.658 61.300 -0.021 0.000 1.180 297 I CB 1.691 39.631 38.000 -0.101 0.000 1.340 297 I HN 0.432 nan 8.210 nan 0.000 0.455 298 S N 4.504 120.144 115.700 -0.101 0.000 2.448 298 S HA 0.338 4.808 4.470 -0.000 0.000 0.279 298 S C 1.070 175.532 174.600 -0.230 0.000 1.195 298 S CA -0.538 57.598 58.200 -0.107 0.000 1.051 298 S CB 0.849 64.038 63.200 -0.018 0.000 0.948 298 S HN 0.735 nan 8.310 nan 0.000 0.493 299 A N 4.706 127.379 122.820 -0.246 0.000 2.248 299 A HA 0.094 4.414 4.320 -0.000 0.000 0.210 299 A C 1.341 179.034 177.584 0.181 0.000 1.174 299 A CA 0.772 52.722 52.037 -0.145 0.000 0.750 299 A CB -0.607 18.392 19.000 -0.002 0.000 0.780 299 A HN 0.980 nan 8.150 nan 0.000 0.478 300 E N -0.057 120.211 120.200 0.114 0.000 3.296 300 E HA -0.290 4.060 4.350 -0.000 0.000 0.422 300 E C 0.569 177.241 176.600 0.119 0.000 1.557 300 E CA 1.941 58.420 56.400 0.133 0.000 1.302 300 E CB -1.404 28.414 29.700 0.197 0.000 1.497 300 E HN 0.872 nan 8.360 nan 0.000 0.467 301 D N 1.507 121.998 120.400 0.152 0.000 2.398 301 D HA 0.111 4.751 4.640 -0.000 0.000 0.210 301 D C 0.915 177.303 176.300 0.147 0.000 1.094 301 D CA -0.068 54.011 54.000 0.131 0.000 0.839 301 D CB 0.027 40.906 40.800 0.133 0.000 0.963 301 D HN 0.154 nan 8.370 nan 0.000 0.506 302 L N 2.680 124.012 121.223 0.180 0.000 2.499 302 L HA 0.026 4.366 4.340 -0.000 0.000 0.273 302 L C 0.877 177.831 176.870 0.139 0.000 1.195 302 L CA -0.482 54.450 54.840 0.154 0.000 0.882 302 L CB 0.156 42.363 42.059 0.247 0.000 1.133 302 L HN 0.075 nan 8.230 nan 0.000 0.483 303 N N 4.214 122.977 118.700 0.105 0.000 2.317 303 N HA 0.163 4.903 4.740 -0.000 0.000 0.245 303 N C -2.202 173.389 175.510 0.134 0.000 1.294 303 N CA -1.509 51.603 53.050 0.103 0.000 0.924 303 N CB -0.034 38.504 38.487 0.086 0.000 1.186 303 N HN 0.146 nan 8.380 nan 0.000 0.495 304 P HA -0.209 nan 4.420 nan 0.000 0.214 304 P C 1.385 178.791 177.300 0.176 0.000 1.163 304 P CA 1.866 65.052 63.100 0.143 0.000 0.883 304 P CB -0.035 31.746 31.700 0.135 0.000 0.788 305 Q N 0.379 120.281 119.800 0.171 0.000 2.167 305 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 305 Q C 1.601 177.745 176.000 0.240 0.000 0.970 305 Q CA 1.688 57.609 55.803 0.197 0.000 0.855 305 Q CB -0.868 27.979 28.738 0.182 0.000 0.911 305 Q HN 0.281 nan 8.270 nan 0.000 0.438 306 K N 0.788 121.319 120.400 0.218 0.000 2.116 306 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 306 K C 2.279 179.095 176.600 0.361 0.000 1.052 306 K CA 0.897 57.345 56.287 0.268 0.000 0.952 306 K CB -0.109 32.441 32.500 0.083 0.000 0.729 306 K HN 0.271 nan 8.250 nan 0.000 0.446 307 A N 2.003 125.024 122.820 0.334 0.000 1.933 307 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 307 A C 2.117 179.958 177.584 0.429 0.000 1.175 307 A CA 1.506 53.827 52.037 0.475 0.000 0.628 307 A CB -0.514 18.725 19.000 0.399 0.000 0.814 307 A HN 0.263 nan 8.150 nan 0.000 0.444 308 R N -0.181 120.504 120.500 0.309 0.000 2.096 308 R HA -0.147 4.193 4.340 -0.000 0.000 0.240 308 R C 1.868 178.315 176.300 0.246 0.000 1.139 308 R CA 2.139 58.395 56.100 0.260 0.000 0.952 308 R CB -0.642 29.791 30.300 0.223 0.000 0.854 308 R HN 0.262 nan 8.270 nan 0.000 0.436 309 V N 1.346 121.416 119.914 0.260 0.000 2.282 309 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 309 V C 2.321 178.399 176.094 -0.026 0.000 1.057 309 V CA 1.845 64.252 62.300 0.179 0.000 1.032 309 V CB -0.574 31.325 31.823 0.126 0.000 0.645 309 V HN 0.392 nan 8.190 nan 0.000 0.447 310 L N -0.811 120.385 121.223 -0.044 0.000 2.072 310 L HA 0.129 4.469 4.340 -0.000 0.000 0.205 310 L C 1.279 178.061 176.870 -0.146 0.000 1.079 310 L CA 1.229 55.883 54.840 -0.309 0.000 0.752 310 L CB -0.520 41.237 42.059 -0.503 0.000 0.906 310 L HN 0.301 nan 8.230 nan 0.000 0.436 314 A N 0.622 123.333 122.820 -0.181 0.000 1.933 314 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 314 A C 1.939 179.693 177.584 0.284 0.000 1.175 314 A CA 1.469 53.656 52.037 0.250 0.000 0.628 314 A CB -0.459 18.807 19.000 0.444 0.000 0.814 314 A HN 0.345 nan 8.150 nan 0.000 0.444 315 L N -0.885 120.446 121.223 0.179 0.000 2.362 315 L HA -0.119 4.221 4.340 -0.000 0.000 0.219 315 L C 2.539 179.492 176.870 0.138 0.000 1.134 315 L CA 1.340 56.273 54.840 0.157 0.000 0.807 315 L CB -0.565 41.569 42.059 0.125 0.000 0.927 315 L HN 0.326 nan 8.230 nan 0.000 0.447 316 T N -0.632 114.001 114.554 0.132 0.000 2.962 316 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 316 T C 1.829 176.619 174.700 0.150 0.000 1.088 316 T CA 1.202 63.378 62.100 0.126 0.000 1.127 316 T CB 0.110 69.049 68.868 0.117 0.000 0.883 316 T HN 0.334 nan 8.240 nan 0.000 0.493 317 K N -0.718 119.808 120.400 0.210 0.000 2.387 317 K HA 0.201 4.521 4.320 -0.000 0.000 0.197 317 K C 0.702 177.417 176.600 0.192 0.000 1.127 317 K CA 0.275 56.686 56.287 0.206 0.000 0.950 317 K CB 0.983 33.642 32.500 0.264 0.000 1.017 317 K HN 0.104 nan 8.250 nan 0.000 0.519 318 T N -1.489 113.195 114.554 0.216 0.000 2.840 318 T HA 0.246 4.596 4.350 -0.000 0.000 0.317 318 T C -0.626 174.157 174.700 0.138 0.000 1.401 318 T CA -0.505 61.689 62.100 0.157 0.000 1.028 318 T CB 1.954 70.905 68.868 0.139 0.000 1.317 318 T HN -0.153 nan 8.240 nan 0.000 0.495 319 S N 1.160 116.917 115.700 0.095 0.000 2.603 319 S HA 0.236 4.706 4.470 -0.000 0.000 0.232 319 S C -0.217 174.422 174.600 0.064 0.000 1.016 319 S CA -0.299 57.951 58.200 0.083 0.000 0.976 319 S CB 0.172 63.413 63.200 0.067 0.000 0.921 319 S HN 0.744 nan 8.310 nan 0.000 0.516 320 D N 2.280 122.711 120.400 0.052 0.000 2.316 320 D HA 0.257 4.897 4.640 -0.000 0.000 0.245 320 D C -1.876 174.443 176.300 0.031 0.000 1.171 320 D CA -2.179 51.839 54.000 0.030 0.000 0.856 320 D CB 1.458 42.265 40.800 0.012 0.000 1.090 320 D HN -0.054 nan 8.370 nan 0.000 0.476 321 P HA -0.171 nan 4.420 nan 0.000 0.217 321 P C 1.008 178.327 177.300 0.033 0.000 1.148 321 P CA 1.359 64.479 63.100 0.035 0.000 0.828 321 P CB 0.243 31.949 31.700 0.010 0.000 0.783 322 K N -0.099 120.309 120.400 0.014 0.000 2.097 322 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 322 K C 1.829 178.419 176.600 -0.017 0.000 1.049 322 K CA 1.305 57.596 56.287 0.006 0.000 0.933 322 K CB -0.209 32.290 32.500 -0.001 0.000 0.717 322 K HN 0.307 nan 8.250 nan 0.000 0.442 323 K N 0.526 120.891 120.400 -0.059 0.000 2.137 323 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 323 K C 2.188 178.619 176.600 -0.281 0.000 1.052 323 K CA 0.653 56.821 56.287 -0.198 0.000 0.961 323 K CB -0.100 32.263 32.500 -0.229 0.000 0.741 323 K HN 0.044 nan 8.250 nan 0.000 0.452 324 I N 1.797 122.347 120.570 -0.034 0.000 2.194 324 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 324 I C 2.746 179.085 176.117 0.371 0.000 1.093 324 I CA 1.309 62.752 61.300 0.240 0.000 1.355 324 I CB -0.311 37.863 38.000 0.290 0.000 1.046 324 I HN 0.168 nan 8.210 nan 0.000 0.413 325 Q N 1.525 121.452 119.800 0.211 0.000 2.096 325 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 325 Q C 1.961 178.106 176.000 0.243 0.000 0.982 325 Q CA 2.356 58.290 55.803 0.218 0.000 0.850 325 Q CB -0.231 28.570 28.738 0.105 0.000 0.901 325 Q HN 0.712 nan 8.270 nan 0.000 0.422 326 E N -1.656 118.619 120.200 0.126 0.000 2.106 326 E HA -0.224 4.125 4.350 -0.000 0.000 0.192 326 E C 1.521 178.284 176.600 0.272 0.000 0.984 326 E CA 1.153 57.624 56.400 0.118 0.000 0.806 326 E CB -0.636 29.070 29.700 0.010 0.000 0.750 326 E HN 0.365 nan 8.360 nan 0.000 0.458 327 Y N 0.218 120.697 120.300 0.298 0.000 2.165 327 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 327 Y C 1.940 178.036 175.900 0.327 0.000 1.155 327 Y CA 0.757 59.092 58.100 0.392 0.000 1.164 327 Y CB -0.824 37.847 38.460 0.353 0.000 0.978 327 Y HN 0.092 nan 8.280 nan 0.000 0.513 328 F N -1.576 118.619 119.950 0.408 0.000 2.502 328 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 328 F C 1.843 177.775 175.800 0.219 0.000 1.111 328 F CA 0.525 58.705 58.000 0.300 0.000 1.445 328 F CB -0.222 38.916 39.000 0.230 0.000 1.081 328 F HN -0.012 nan 8.300 nan 0.000 0.558 329 L N -0.396 121.018 121.223 0.319 0.000 2.446 329 L HA -0.014 4.326 4.340 -0.000 0.000 0.219 329 L C 2.056 178.988 176.870 0.103 0.000 1.116 329 L CA 1.351 56.302 54.840 0.186 0.000 0.844 329 L CB -0.607 41.530 42.059 0.130 0.000 0.970 329 L HN 0.022 nan 8.230 nan 0.000 0.457 330 K N -2.234 118.201 120.400 0.058 0.000 2.306 330 K HA 0.071 4.391 4.320 -0.000 0.000 0.200 330 K C 0.074 176.510 176.600 -0.273 0.000 1.083 330 K CA 0.169 56.336 56.287 -0.200 0.000 0.959 330 K CB 0.297 32.520 32.500 -0.462 0.000 0.994 330 K HN 0.004 nan 8.250 nan 0.000 0.492 331 Y N 0.000 120.395 120.300 0.158 0.000 2.660 331 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 331 Y CA 0.000 58.194 58.100 0.157 0.000 1.940 331 Y CB 0.000 38.533 38.460 0.121 0.000 1.050 331 Y HN 0.000 nan 8.280 nan 0.000 0.758