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 3iv7_1_B DATA FIRST_RESID 3 DATA SEQUENCE NSLAFNHDTL PQKVXFGYGK SSAFLKQEVE RRGSAKVXVI AGEREXSIAH DATA SEQUENCE KVASEIEVAI WHDEVVXHVP IEVAERARAV ATDNEIDLLV CVGGGSTIGL DATA SEQUENCE AKAIAXTTAL PIVAIPTTYA GSEATNVWGL TEAARKTTGV DLKVLPETVI DATA SEQUENCE YDSELTXSLP VEXSVASGLN GLAHCIDSLW GPNADPINAV LAAEGIRALN DATA SEQUENCE QGLPKIVANP HSIEGRDEAL YGAYLAAVSF ASAGSGLHHK ICHTLGGTFN DATA SEQUENCE LPHAQTHATV LPYVLAFNAG DAPEAERRAA AAFGTDTALE GLQRLRLSVN DATA SEQUENCE APKRLSDYGF EASGIAEAVD VTLEKVPANN PRPVTRENLS RLLEAALNGE DATA SEQUENCE DPAVLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.524 175.510 0.024 0.000 1.280 3 N CA 0.000 53.062 53.050 0.020 0.000 0.885 3 N CB 0.000 38.501 38.487 0.024 0.000 1.341 4 S N 0.452 116.168 115.700 0.026 0.000 2.664 4 S HA 0.824 5.294 4.470 -0.000 0.000 0.304 4 S C 0.053 174.681 174.600 0.047 0.000 1.099 4 S CA -0.653 57.566 58.200 0.031 0.000 1.003 4 S CB 1.401 64.614 63.200 0.021 0.000 1.092 4 S HN 1.651 nan 8.310 nan 0.000 0.525 5 L N 1.625 122.886 121.223 0.064 0.000 2.640 5 L HA 0.405 4.745 4.340 -0.000 0.000 0.280 5 L C -0.000 176.933 176.870 0.105 0.000 1.229 5 L CA 1.000 55.908 54.840 0.113 0.000 0.919 5 L CB -0.566 41.579 42.059 0.143 0.000 1.168 5 L HN 1.016 nan 8.230 nan 0.000 0.496 6 A N 6.114 129.026 122.820 0.153 0.000 2.459 6 A HA 0.783 5.103 4.320 -0.000 0.000 0.296 6 A C -1.216 176.494 177.584 0.209 0.000 1.039 6 A CA -0.301 51.783 52.037 0.077 0.000 0.698 6 A CB 0.769 19.790 19.000 0.035 0.000 1.261 6 A HN 0.954 nan 8.150 nan 0.000 0.405 7 F N 0.075 120.035 119.950 0.016 0.000 2.770 7 F HA 0.745 5.272 4.527 -0.000 0.000 0.313 7 F C -1.482 174.337 175.800 0.032 0.000 1.154 7 F CA -0.998 57.017 58.000 0.026 0.000 0.923 7 F CB 1.311 40.330 39.000 0.032 0.000 1.301 7 F HN 0.417 nan 8.300 nan 0.000 0.449 8 N N 1.052 119.877 118.700 0.208 0.000 2.504 8 N HA 0.277 5.017 4.740 -0.000 0.000 0.280 8 N C -2.258 173.411 175.510 0.265 0.000 1.052 8 N CA -0.340 52.777 53.050 0.110 0.000 0.887 8 N CB 1.228 39.736 38.487 0.036 0.000 1.323 8 N HN 0.965 nan 8.380 nan 0.000 0.509 9 H N 1.299 120.497 119.070 0.213 0.000 2.495 9 H HA 0.459 5.015 4.556 -0.000 0.000 0.348 9 H C -1.258 174.118 175.328 0.079 0.000 1.113 9 H CA -0.448 55.705 56.048 0.175 0.000 1.195 9 H CB 1.052 30.968 29.762 0.257 0.000 1.521 9 H HN 0.314 nan 8.280 nan 0.000 0.509 10 D N 3.959 124.089 120.400 -0.450 0.000 2.381 10 D HA 0.186 4.826 4.640 -0.000 0.000 0.235 10 D C -0.537 175.556 176.300 -0.345 0.000 1.068 10 D CA -0.404 53.438 54.000 -0.264 0.000 0.832 10 D CB 1.812 42.499 40.800 -0.188 0.000 1.101 10 D HN 0.481 nan 8.370 nan 0.000 0.515 11 T N 2.707 117.238 114.554 -0.038 0.000 2.749 11 T HA 0.366 4.716 4.350 -0.000 0.000 0.287 11 T C 0.668 175.373 174.700 0.010 0.000 0.970 11 T CA -0.530 61.600 62.100 0.050 0.000 0.980 11 T CB 0.767 69.731 68.868 0.160 0.000 0.924 11 T HN 0.071 nan 8.240 nan 0.000 0.456 12 L N 5.624 126.845 121.223 -0.004 0.000 2.350 12 L HA 0.426 4.766 4.340 -0.000 0.000 0.275 12 L C -1.564 175.324 176.870 0.029 0.000 1.099 12 L CA -2.104 52.735 54.840 -0.001 0.000 0.808 12 L CB 0.405 42.455 42.059 -0.016 0.000 1.149 12 L HN 0.402 nan 8.230 nan 0.000 0.442 13 P HA 0.193 nan 4.420 nan 0.000 0.276 13 P C -1.246 176.082 177.300 0.046 0.000 1.235 13 P CA -0.307 62.814 63.100 0.035 0.000 0.772 13 P CB 1.451 33.164 31.700 0.022 0.000 0.871 14 Q N 0.887 120.723 119.800 0.060 0.000 2.503 14 Q HA 0.296 4.636 4.340 -0.000 0.000 0.268 14 Q C -1.495 174.534 176.000 0.049 0.000 0.982 14 Q CA -0.792 55.049 55.803 0.063 0.000 0.907 14 Q CB 2.371 31.183 28.738 0.125 0.000 1.467 14 Q HN 0.381 nan 8.270 nan 0.000 0.394 15 K N 2.410 122.813 120.400 0.005 0.000 2.159 15 K HA 0.679 4.999 4.320 -0.000 0.000 0.266 15 K C -1.204 175.348 176.600 -0.080 0.000 0.975 15 K CA -0.376 55.896 56.287 -0.024 0.000 0.865 15 K CB 1.283 33.758 32.500 -0.041 0.000 1.087 15 K HN 0.414 nan 8.250 nan 0.000 0.446 19 G N 4.002 112.928 108.800 0.210 0.000 2.387 19 G HA2 0.322 4.282 3.960 -0.000 0.000 0.309 19 G HA3 0.322 4.282 3.960 -0.000 0.000 0.309 19 G C -2.376 172.625 174.900 0.169 0.000 1.641 19 G CA -0.932 44.367 45.100 0.332 0.000 0.904 19 G HN 0.898 nan 8.290 nan 0.000 0.661 20 Y N 2.005 122.344 120.300 0.066 0.000 2.632 20 Y HA 0.339 4.889 4.550 0.000 0.000 0.329 20 Y C 1.488 177.406 175.900 0.030 0.000 1.174 20 Y CA 1.886 60.007 58.100 0.035 0.000 1.469 20 Y CB 0.976 39.470 38.460 0.057 0.000 1.242 20 Y HN 2.020 nan 8.280 nan 0.000 0.540 21 G N 4.760 113.235 108.800 -0.542 0.000 2.168 21 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.263 21 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.263 21 G C 0.798 175.586 174.900 -0.187 0.000 0.977 21 G CA 0.473 45.317 45.100 -0.426 0.000 0.659 21 G HN 0.563 nan 8.290 nan 0.000 0.533 22 K N 0.677 121.008 120.400 -0.114 0.000 2.372 22 K HA 0.235 4.555 4.320 -0.000 0.000 0.200 22 K C 2.321 178.906 176.600 -0.025 0.000 1.022 22 K CA 0.884 57.069 56.287 -0.170 0.000 1.125 22 K CB 0.405 32.667 32.500 -0.397 0.000 0.855 22 K HN 0.594 nan 8.250 nan 0.000 0.524 23 S N 0.915 116.645 115.700 0.050 0.000 2.368 23 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 23 S C 2.204 176.852 174.600 0.081 0.000 1.030 23 S CA 1.712 59.982 58.200 0.115 0.000 0.999 23 S CB -0.436 62.788 63.200 0.039 0.000 0.844 23 S HN 0.324 nan 8.310 nan 0.000 0.459 24 S N 2.751 118.462 115.700 0.019 0.000 2.383 24 S HA 0.155 4.624 4.470 -0.000 0.000 0.227 24 S C 2.065 176.672 174.600 0.011 0.000 1.026 24 S CA 0.730 58.941 58.200 0.018 0.000 0.981 24 S CB -0.853 62.350 63.200 0.006 0.000 0.818 24 S HN 0.759 nan 8.310 nan 0.000 0.472 25 A N 0.965 123.764 122.820 -0.035 0.000 1.897 25 A HA 0.226 4.546 4.320 -0.000 0.000 0.215 25 A C 1.864 179.436 177.584 -0.021 0.000 1.181 25 A CA 0.951 52.944 52.037 -0.073 0.000 0.620 25 A CB -1.002 17.894 19.000 -0.173 0.000 0.821 25 A HN 0.465 nan 8.150 nan 0.000 0.443 26 F N -0.390 119.551 119.950 -0.015 0.000 2.126 26 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 26 F C 2.076 177.862 175.800 -0.023 0.000 1.096 26 F CA 1.420 59.411 58.000 -0.015 0.000 1.255 26 F CB -0.708 38.280 39.000 -0.021 0.000 0.997 26 F HN 0.249 nan 8.300 nan 0.000 0.479 27 L N 0.583 121.905 121.223 0.165 0.000 2.046 27 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 27 L C 2.354 179.251 176.870 0.046 0.000 1.077 27 L CA 1.866 56.748 54.840 0.070 0.000 0.747 27 L CB -0.996 41.086 42.059 0.037 0.000 0.896 27 L HN 0.124 nan 8.230 nan 0.000 0.432 28 K N -0.847 119.578 120.400 0.043 0.000 2.032 28 K HA -0.285 4.035 4.320 -0.000 0.000 0.209 28 K C 2.235 178.854 176.600 0.031 0.000 1.048 28 K CA 2.024 58.326 56.287 0.025 0.000 0.927 28 K CB -0.295 32.215 32.500 0.015 0.000 0.712 28 K HN 0.577 nan 8.250 nan 0.000 0.441 29 Q N 0.248 120.081 119.800 0.055 0.000 2.084 29 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 29 Q C 1.902 177.934 176.000 0.054 0.000 0.978 29 Q CA 1.927 57.767 55.803 0.061 0.000 0.844 29 Q CB -0.027 28.772 28.738 0.103 0.000 0.898 29 Q HN 0.327 nan 8.270 nan 0.000 0.426 30 E N -0.296 119.939 120.200 0.058 0.000 2.072 30 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 30 E C 1.868 178.471 176.600 0.006 0.000 0.985 30 E CA 1.414 57.830 56.400 0.027 0.000 0.801 30 E CB -0.164 29.543 29.700 0.013 0.000 0.750 30 E HN 0.249 nan 8.360 nan 0.000 0.452 31 V N 0.923 120.838 119.914 0.002 0.000 2.515 31 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 31 V C 2.087 178.176 176.094 -0.007 0.000 1.058 31 V CA 2.090 64.383 62.300 -0.012 0.000 1.064 31 V CB -0.481 31.330 31.823 -0.021 0.000 0.675 31 V HN 0.294 nan 8.190 nan 0.000 0.461 32 E N -0.056 120.146 120.200 0.003 0.000 2.028 32 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 32 E C 2.454 179.056 176.600 0.005 0.000 0.988 32 E CA 1.189 57.592 56.400 0.004 0.000 0.799 32 E CB -0.233 29.473 29.700 0.010 0.000 0.755 32 E HN 0.407 nan 8.360 nan 0.000 0.447 33 R N 0.994 121.500 120.500 0.010 0.000 2.103 33 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 33 R C 2.158 178.459 176.300 0.002 0.000 1.142 33 R CA 1.624 57.730 56.100 0.010 0.000 0.960 33 R CB 0.022 30.331 30.300 0.016 0.000 0.858 33 R HN 0.037 nan 8.270 nan 0.000 0.439 34 R N -1.496 119.002 120.500 -0.004 0.000 2.127 34 R HA 0.056 4.396 4.340 -0.000 0.000 0.217 34 R C 1.154 177.447 176.300 -0.012 0.000 1.074 34 R CA 0.743 56.837 56.100 -0.010 0.000 0.991 34 R CB 0.221 30.510 30.300 -0.017 0.000 0.895 34 R HN 0.512 nan 8.270 nan 0.000 0.450 35 G N 0.995 109.788 108.800 -0.011 0.000 2.160 35 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 35 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 35 G C -0.209 174.679 174.900 -0.019 0.000 1.022 35 G CA 0.184 45.277 45.100 -0.013 0.000 0.741 35 G HN 0.281 nan 8.290 nan 0.000 0.508 36 S N -0.128 115.557 115.700 -0.025 0.000 2.537 36 S HA 0.502 4.972 4.470 -0.000 0.000 0.286 36 S C 1.462 176.040 174.600 -0.036 0.000 1.299 36 S CA 0.478 58.658 58.200 -0.035 0.000 1.067 36 S CB 1.607 64.780 63.200 -0.044 0.000 0.864 36 S HN 1.351 nan 8.310 nan 0.000 0.494 37 A N 3.182 125.980 122.820 -0.038 0.000 2.140 37 A HA 0.221 4.541 4.320 -0.000 0.000 0.209 37 A C 0.655 178.211 177.584 -0.047 0.000 1.181 37 A CA 0.001 52.016 52.037 -0.036 0.000 0.824 37 A CB 0.349 19.332 19.000 -0.029 0.000 0.879 37 A HN 0.483 nan 8.150 nan 0.000 0.480 38 K N 0.317 120.681 120.400 -0.059 0.000 2.756 38 K HA 0.511 4.831 4.320 -0.000 0.000 0.218 38 K C -0.756 175.783 176.600 -0.102 0.000 1.057 38 K CA -0.388 55.853 56.287 -0.076 0.000 1.056 38 K CB 0.714 33.177 32.500 -0.063 0.000 1.235 38 K HN 0.222 nan 8.250 nan 0.000 0.547 42 I N 4.076 124.653 120.570 0.012 0.000 2.355 42 I HA 0.870 5.040 4.170 -0.000 0.000 0.288 42 I C 0.240 176.399 176.117 0.071 0.000 0.999 42 I CA -0.313 61.036 61.300 0.083 0.000 1.163 42 I CB 1.732 39.769 38.000 0.062 0.000 1.316 42 I HN 0.780 nan 8.210 nan 0.000 0.454 43 A N 4.490 127.363 122.820 0.088 0.000 2.547 43 A HA 0.751 5.071 4.320 -0.000 0.000 0.297 43 A C -0.148 177.462 177.584 0.044 0.000 1.056 43 A CA -0.596 51.477 52.037 0.060 0.000 0.688 43 A CB 1.238 20.279 19.000 0.067 0.000 1.282 43 A HN 0.752 nan 8.150 nan 0.000 0.400 44 G N 0.138 108.952 108.800 0.023 0.000 2.484 44 G HA2 0.323 4.283 3.960 -0.000 0.000 0.235 44 G HA3 0.323 4.283 3.960 -0.000 0.000 0.235 44 G C 0.695 175.599 174.900 0.006 0.000 1.282 44 G CA 0.627 45.731 45.100 0.007 0.000 0.857 44 G HN 1.025 nan 8.290 nan 0.000 0.571 45 E N 1.519 121.716 120.200 -0.006 0.000 2.164 45 E HA -0.326 4.024 4.350 -0.000 0.000 0.206 45 E C 2.657 179.256 176.600 -0.001 0.000 1.032 45 E CA 2.103 58.500 56.400 -0.006 0.000 0.832 45 E CB -0.028 29.662 29.700 -0.017 0.000 0.742 45 E HN 0.583 nan 8.360 nan 0.000 0.460 46 R N 0.955 121.453 120.500 -0.002 0.000 2.240 46 R HA 0.071 4.411 4.340 -0.000 0.000 0.203 46 R C 0.917 177.219 176.300 0.003 0.000 1.011 46 R CA 1.236 57.335 56.100 -0.002 0.000 1.007 46 R CB -0.533 29.764 30.300 -0.004 0.000 0.911 46 R HN 0.400 nan 8.270 nan 0.000 0.468 50 I N 3.411 124.009 120.570 0.046 0.000 2.179 50 I HA 0.091 4.261 4.170 -0.000 0.000 0.242 50 I C 3.360 179.509 176.117 0.054 0.000 1.088 50 I CA 1.642 62.965 61.300 0.038 0.000 1.357 50 I CB -1.979 36.034 38.000 0.022 0.000 1.051 50 I HN 0.761 nan 8.210 nan 0.000 0.409 51 A N -0.633 122.220 122.820 0.056 0.000 1.948 51 A HA -0.327 3.993 4.320 -0.000 0.000 0.220 51 A C 2.021 179.673 177.584 0.113 0.000 1.177 51 A CA 2.458 54.543 52.037 0.080 0.000 0.636 51 A CB -1.198 17.856 19.000 0.090 0.000 0.815 51 A HN 0.723 nan 8.150 nan 0.000 0.449 52 H N -0.454 118.628 119.070 0.020 0.000 2.353 52 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 52 H C 2.151 177.501 175.328 0.035 0.000 1.090 52 H CA 1.943 57.935 56.048 -0.094 0.000 1.327 52 H CB 0.018 29.567 29.762 -0.354 0.000 1.383 52 H HN 0.485 nan 8.280 nan 0.000 0.508 53 K N -0.090 120.385 120.400 0.125 0.000 2.025 53 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 53 K C 2.185 178.829 176.600 0.073 0.000 1.049 53 K CA 1.274 57.607 56.287 0.076 0.000 0.933 53 K CB -0.126 32.396 32.500 0.038 0.000 0.714 53 K HN 0.063 nan 8.250 nan 0.000 0.438 54 V N 1.389 121.346 119.914 0.072 0.000 2.332 54 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 54 V C 1.951 178.091 176.094 0.078 0.000 1.055 54 V CA 2.072 64.406 62.300 0.056 0.000 1.038 54 V CB -0.516 31.333 31.823 0.043 0.000 0.651 54 V HN 0.354 nan 8.190 nan 0.000 0.450 55 A N 0.003 122.906 122.820 0.138 0.000 2.370 55 A HA 0.132 4.452 4.320 -0.000 0.000 0.238 55 A C 2.181 179.871 177.584 0.178 0.000 1.289 55 A CA 0.731 52.854 52.037 0.143 0.000 0.885 55 A CB -0.405 18.688 19.000 0.155 0.000 0.961 55 A HN 0.620 nan 8.150 nan 0.000 0.499 56 S N 0.249 116.038 115.700 0.148 0.000 2.419 56 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 56 S C 1.120 175.773 174.600 0.089 0.000 1.016 56 S CA 1.498 59.775 58.200 0.127 0.000 0.974 56 S CB -0.327 62.922 63.200 0.081 0.000 0.786 56 S HN 0.674 nan 8.310 nan 0.000 0.492 57 E N 0.964 121.201 120.200 0.062 0.000 2.465 57 E HA 0.325 4.675 4.350 -0.000 0.000 0.191 57 E C 0.431 177.051 176.600 0.034 0.000 1.053 57 E CA -0.051 56.372 56.400 0.039 0.000 0.869 57 E CB 0.077 29.790 29.700 0.021 0.000 0.977 57 E HN 0.816 nan 8.360 nan 0.000 0.483 58 I N -3.327 117.268 120.570 0.041 0.000 2.892 58 I HA 0.406 4.576 4.170 -0.000 0.000 0.306 58 I C -0.469 175.662 176.117 0.024 0.000 1.078 58 I CA -1.162 60.148 61.300 0.016 0.000 1.032 58 I CB 2.153 40.146 38.000 -0.012 0.000 1.229 58 I HN -0.398 nan 8.210 nan 0.000 0.435 59 E N 2.475 122.676 120.200 0.002 0.000 2.259 59 E HA 0.424 4.774 4.350 -0.000 0.000 0.281 59 E C -0.526 176.034 176.600 -0.068 0.000 1.037 59 E CA -0.523 55.878 56.400 0.002 0.000 0.854 59 E CB 1.724 31.425 29.700 0.001 0.000 1.051 59 E HN 0.444 nan 8.360 nan 0.000 0.409 60 V N 2.358 122.213 119.914 -0.098 0.000 2.417 60 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 60 V C 1.034 176.969 176.094 -0.266 0.000 1.024 60 V CA 0.021 62.121 62.300 -0.333 0.000 0.861 60 V CB 1.363 32.682 31.823 -0.840 0.000 0.985 60 V HN 0.913 nan 8.190 nan 0.000 0.436 61 A N 5.402 128.071 122.820 -0.251 0.000 1.935 61 A HA 0.312 4.632 4.320 -0.000 0.000 0.214 61 A C 0.710 178.199 177.584 -0.159 0.000 1.178 61 A CA 1.099 53.047 52.037 -0.147 0.000 0.640 61 A CB 0.141 19.074 19.000 -0.110 0.000 0.825 61 A HN 0.525 nan 8.150 nan 0.000 0.447 62 I N -1.793 118.605 120.570 -0.286 0.000 2.607 62 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 62 I C -1.883 174.026 176.117 -0.347 0.000 1.129 62 I CA -0.667 60.520 61.300 -0.188 0.000 1.042 62 I CB 1.467 39.422 38.000 -0.075 0.000 1.242 62 I HN 0.369 nan 8.210 nan 0.000 0.421 63 W N 4.808 126.127 121.300 0.032 0.000 2.294 63 W HA 0.409 5.069 4.660 -0.000 0.000 0.314 63 W C 0.079 176.634 176.519 0.059 0.000 1.044 63 W CA -0.458 56.893 57.345 0.010 0.000 1.284 63 W CB 0.649 30.109 29.460 -0.000 0.000 1.231 63 W HN 0.441 nan 8.180 nan 0.000 0.419 64 H N 3.371 122.525 119.070 0.139 0.000 2.551 64 H HA 0.159 4.715 4.556 -0.000 0.000 0.321 64 H C 0.599 175.976 175.328 0.082 0.000 1.028 64 H CA -0.399 55.699 56.048 0.084 0.000 1.215 64 H CB 0.983 30.760 29.762 0.025 0.000 1.414 64 H HN 0.470 nan 8.280 nan 0.000 0.480 65 D N 2.809 123.052 120.400 -0.261 0.000 2.431 65 D HA -0.043 4.597 4.640 -0.000 0.000 0.213 65 D C 0.088 176.273 176.300 -0.192 0.000 1.130 65 D CA -0.202 53.715 54.000 -0.139 0.000 0.834 65 D CB 0.096 40.868 40.800 -0.046 0.000 0.985 65 D HN 0.602 nan 8.370 nan 0.000 0.504 66 E N 1.298 121.257 120.200 -0.403 0.000 1.802 66 E HA 0.260 4.610 4.350 -0.000 0.000 0.265 66 E C -1.034 175.558 176.600 -0.013 0.000 1.168 66 E CA -0.292 56.002 56.400 -0.176 0.000 1.033 66 E CB 0.440 30.050 29.700 -0.149 0.000 1.095 66 E HN -0.078 nan 8.360 nan 0.000 0.436 67 V N 5.096 125.008 119.914 -0.003 0.000 2.384 67 V HA 0.374 4.494 4.120 -0.000 0.000 0.287 67 V C 0.036 176.133 176.094 0.005 0.000 1.020 67 V CA -0.610 61.705 62.300 0.025 0.000 0.850 67 V CB 1.469 33.305 31.823 0.022 0.000 0.987 67 V HN 0.360 nan 8.190 nan 0.000 0.436 71 V N 1.598 121.580 119.914 0.114 0.000 5.919 71 V HA -0.202 3.918 4.120 -0.000 0.000 0.195 71 V C -2.499 173.658 176.094 0.105 0.000 0.690 71 V CA 0.174 62.533 62.300 0.098 0.000 0.572 71 V CB -1.449 30.436 31.823 0.104 0.000 0.449 71 V HN 0.161 nan 8.190 nan 0.000 0.430 72 P HA 0.136 nan 4.420 nan 0.000 0.266 72 P C 0.953 178.288 177.300 0.058 0.000 1.195 72 P CA -0.138 63.009 63.100 0.078 0.000 0.768 72 P CB 0.697 32.437 31.700 0.067 0.000 0.838 73 I N 3.370 123.969 120.570 0.049 0.000 2.361 73 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 73 I C 1.478 177.606 176.117 0.018 0.000 1.133 73 I CA 1.877 63.194 61.300 0.027 0.000 1.413 73 I CB -0.621 37.391 38.000 0.021 0.000 1.073 73 I HN 0.313 nan 8.210 nan 0.000 0.424 74 E N -0.428 119.787 120.200 0.025 0.000 2.150 74 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 74 E C 2.278 178.897 176.600 0.032 0.000 0.985 74 E CA 1.277 57.691 56.400 0.023 0.000 0.814 74 E CB -0.406 29.309 29.700 0.025 0.000 0.752 74 E HN 0.359 nan 8.360 nan 0.000 0.466 75 V N 1.034 120.973 119.914 0.043 0.000 2.307 75 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 75 V C 2.227 178.353 176.094 0.053 0.000 1.045 75 V CA 1.803 64.141 62.300 0.062 0.000 1.024 75 V CB -0.760 31.103 31.823 0.067 0.000 0.651 75 V HN 0.371 nan 8.190 nan 0.000 0.449 76 A N -0.712 122.125 122.820 0.028 0.000 1.933 76 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 76 A C 2.217 179.785 177.584 -0.027 0.000 1.175 76 A CA 1.616 53.650 52.037 -0.004 0.000 0.628 76 A CB -0.393 18.598 19.000 -0.015 0.000 0.814 76 A HN 0.499 nan 8.150 nan 0.000 0.444 77 E N -0.117 120.073 120.200 -0.016 0.000 2.072 77 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 77 E C 2.253 178.843 176.600 -0.017 0.000 0.985 77 E CA 0.783 57.169 56.400 -0.024 0.000 0.801 77 E CB -0.303 29.387 29.700 -0.016 0.000 0.750 77 E HN 0.592 nan 8.360 nan 0.000 0.452 78 R N 0.296 120.801 120.500 0.009 0.000 2.081 78 R HA -0.071 4.268 4.340 -0.000 0.000 0.235 78 R C 2.317 178.613 176.300 -0.008 0.000 1.131 78 R CA 1.222 57.340 56.100 0.029 0.000 0.960 78 R CB -0.264 30.084 30.300 0.080 0.000 0.856 78 R HN 0.080 nan 8.270 nan 0.000 0.436 79 A N 1.131 123.916 122.820 -0.058 0.000 1.898 79 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 79 A C 2.092 179.548 177.584 -0.214 0.000 1.181 79 A CA 1.188 53.059 52.037 -0.277 0.000 0.620 79 A CB -0.329 18.515 19.000 -0.259 0.000 0.819 79 A HN 0.215 nan 8.150 nan 0.000 0.442 80 R N -0.378 120.047 120.500 -0.125 0.000 2.091 80 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 80 R C 2.438 178.686 176.300 -0.087 0.000 1.136 80 R CA 1.279 57.317 56.100 -0.104 0.000 0.959 80 R CB -0.474 29.776 30.300 -0.083 0.000 0.856 80 R HN 0.517 nan 8.270 nan 0.000 0.437 81 A N 0.531 123.310 122.820 -0.067 0.000 1.902 81 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 81 A C 2.344 179.899 177.584 -0.048 0.000 1.181 81 A CA 1.378 53.388 52.037 -0.045 0.000 0.623 81 A CB -0.533 18.453 19.000 -0.023 0.000 0.818 81 A HN 0.118 nan 8.150 nan 0.000 0.443 82 V N -0.069 119.806 119.914 -0.064 0.000 2.295 82 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 82 V C 3.072 179.119 176.094 -0.079 0.000 1.049 82 V CA 1.990 64.255 62.300 -0.057 0.000 1.024 82 V CB -1.292 30.491 31.823 -0.065 0.000 0.648 82 V HN 0.622 nan 8.190 nan 0.000 0.447 83 A N -0.400 122.349 122.820 -0.118 0.000 1.883 83 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 83 A C 2.407 179.947 177.584 -0.074 0.000 1.186 83 A CA 2.689 54.664 52.037 -0.104 0.000 0.624 83 A CB -1.009 17.921 19.000 -0.117 0.000 0.822 83 A HN 0.502 nan 8.150 nan 0.000 0.444 84 T N -0.058 114.457 114.554 -0.066 0.000 2.812 84 T HA -0.087 4.263 4.350 -0.000 0.000 0.264 84 T C 1.470 176.147 174.700 -0.039 0.000 1.042 84 T CA 1.442 63.512 62.100 -0.051 0.000 1.140 84 T CB -0.382 68.457 68.868 -0.048 0.000 0.870 84 T HN 0.443 nan 8.240 nan 0.000 0.445 85 D N 1.364 121.744 120.400 -0.034 0.000 2.219 85 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 85 D C 1.647 177.934 176.300 -0.022 0.000 0.970 85 D CA 0.752 54.738 54.000 -0.023 0.000 0.851 85 D CB -0.264 40.527 40.800 -0.015 0.000 0.943 85 D HN 0.363 nan 8.370 nan 0.000 0.488 86 N N 0.838 119.520 118.700 -0.030 0.000 2.270 86 N HA -0.016 4.724 4.740 -0.000 0.000 0.198 86 N C -0.472 175.016 175.510 -0.037 0.000 1.117 86 N CA 0.099 53.132 53.050 -0.030 0.000 0.845 86 N CB 0.576 39.044 38.487 -0.032 0.000 0.980 86 N HN 0.251 nan 8.380 nan 0.000 0.486 87 E N 0.601 120.778 120.200 -0.038 0.000 2.476 87 E HA -0.187 4.163 4.350 -0.000 0.000 0.251 87 E C -0.308 176.264 176.600 -0.048 0.000 1.130 87 E CA 0.320 56.697 56.400 -0.039 0.000 0.736 87 E CB -1.119 28.563 29.700 -0.031 0.000 1.298 87 E HN 0.316 nan 8.360 nan 0.000 0.400 88 I N 1.862 122.397 120.570 -0.058 0.000 2.692 88 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 88 I C 1.493 177.571 176.117 -0.064 0.000 1.159 88 I CA 0.660 61.918 61.300 -0.070 0.000 1.423 88 I CB 0.428 38.376 38.000 -0.087 0.000 1.380 88 I HN 0.199 nan 8.210 nan 0.000 0.580 89 D N 4.460 124.821 120.400 -0.064 0.000 2.500 89 D HA 0.208 4.847 4.640 -0.000 0.000 0.217 89 D C -0.231 176.034 176.300 -0.058 0.000 1.159 89 D CA -0.085 53.882 54.000 -0.055 0.000 0.828 89 D CB 0.423 41.196 40.800 -0.046 0.000 1.039 89 D HN 0.251 nan 8.370 nan 0.000 0.512 90 L N 0.572 121.752 121.223 -0.071 0.000 2.526 90 L HA 0.440 4.780 4.340 -0.000 0.000 0.263 90 L C -1.940 174.878 176.870 -0.088 0.000 0.943 90 L CA -0.645 54.151 54.840 -0.072 0.000 0.859 90 L CB 2.088 44.105 42.059 -0.070 0.000 1.313 90 L HN -0.068 nan 8.230 nan 0.000 0.406 91 L N 5.331 126.507 121.223 -0.080 0.000 2.289 91 L HA 0.715 5.054 4.340 -0.000 0.000 0.285 91 L C -0.823 175.998 176.870 -0.082 0.000 1.049 91 L CA -0.922 53.867 54.840 -0.085 0.000 0.804 91 L CB 1.754 43.769 42.059 -0.072 0.000 1.195 91 L HN 0.341 nan 8.230 nan 0.000 0.428 92 V N 2.231 122.089 119.914 -0.092 0.000 2.409 92 V HA 0.279 4.399 4.120 -0.000 0.000 0.290 92 V C -0.200 175.856 176.094 -0.064 0.000 1.017 92 V CA -0.706 61.544 62.300 -0.083 0.000 0.841 92 V CB 1.598 33.359 31.823 -0.102 0.000 1.003 92 V HN 0.958 nan 8.190 nan 0.000 0.426 93 C N 3.833 123.104 119.300 -0.048 0.000 2.355 93 C HA 0.914 5.373 4.460 -0.000 0.000 0.332 93 C C -0.167 174.807 174.990 -0.026 0.000 1.255 93 C CA -0.882 58.120 59.018 -0.026 0.000 1.792 93 C CB 0.578 28.308 27.740 -0.018 0.000 2.300 93 C HN 0.551 nan 8.230 nan 0.000 0.515 94 V N 4.300 124.210 119.914 -0.007 0.000 2.380 94 V HA 0.919 5.039 4.120 -0.000 0.000 0.286 94 V C 0.682 176.775 176.094 -0.002 0.000 1.015 94 V CA 1.030 63.326 62.300 -0.006 0.000 0.834 94 V CB 0.382 32.212 31.823 0.012 0.000 1.009 94 V HN 1.669 nan 8.190 nan 0.000 0.428 95 G N 3.368 112.161 108.800 -0.012 0.000 2.356 95 G HA2 0.482 4.442 3.960 -0.000 0.000 0.266 95 G HA3 0.482 4.442 3.960 -0.000 0.000 0.266 95 G C -0.104 174.785 174.900 -0.018 0.000 1.312 95 G CA 0.086 45.178 45.100 -0.014 0.000 0.922 95 G HN 0.938 nan 8.290 nan 0.000 0.480 96 G N -1.080 107.706 108.800 -0.023 0.000 2.543 96 G HA2 0.557 4.517 3.960 -0.000 0.000 0.267 96 G HA3 0.557 4.517 3.960 -0.000 0.000 0.267 96 G C 1.470 176.360 174.900 -0.017 0.000 1.406 96 G CA 0.638 45.723 45.100 -0.025 0.000 1.048 96 G HN 1.720 nan 8.290 nan 0.000 0.548 97 G N -0.375 108.409 108.800 -0.027 0.000 2.440 97 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 97 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 97 G C 1.986 176.872 174.900 -0.024 0.000 1.154 97 G CA 1.678 46.763 45.100 -0.025 0.000 0.767 97 G HN 0.515 nan 8.290 nan 0.000 0.552 98 S N 0.217 115.888 115.700 -0.047 0.000 2.402 98 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 98 S C 2.499 177.098 174.600 -0.003 0.000 1.021 98 S CA 1.612 59.790 58.200 -0.037 0.000 0.974 98 S CB -0.288 62.871 63.200 -0.068 0.000 0.800 98 S HN 0.470 nan 8.310 nan 0.000 0.484 99 T N 2.552 117.105 114.554 -0.002 0.000 2.770 99 T HA 0.136 4.486 4.350 -0.000 0.000 0.263 99 T C 1.789 176.498 174.700 0.016 0.000 1.039 99 T CA 0.829 62.937 62.100 0.013 0.000 1.142 99 T CB -0.367 68.506 68.868 0.008 0.000 0.868 99 T HN 0.283 nan 8.240 nan 0.000 0.435 100 I N 1.555 122.132 120.570 0.012 0.000 2.264 100 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 100 I C 2.867 179.005 176.117 0.034 0.000 1.111 100 I CA 1.264 62.575 61.300 0.018 0.000 1.382 100 I CB -0.688 37.326 38.000 0.024 0.000 1.060 100 I HN 0.323 nan 8.210 nan 0.000 0.418 101 G N 0.910 109.734 108.800 0.041 0.000 2.442 101 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 101 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 101 G C 1.621 176.557 174.900 0.060 0.000 1.141 101 G CA 0.597 45.736 45.100 0.065 0.000 0.763 101 G HN 0.241 nan 8.290 nan 0.000 0.554 102 L N 1.424 122.672 121.223 0.042 0.000 2.027 102 L HA 0.193 4.533 4.340 -0.000 0.000 0.206 102 L C 3.100 179.975 176.870 0.007 0.000 1.074 102 L CA 2.065 56.926 54.840 0.034 0.000 0.745 102 L CB -0.962 41.128 42.059 0.053 0.000 0.898 102 L HN 0.242 nan 8.230 nan 0.000 0.433 103 A N -0.490 122.333 122.820 0.005 0.000 1.917 103 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 103 A C 2.336 179.913 177.584 -0.010 0.000 1.182 103 A CA 2.228 54.256 52.037 -0.015 0.000 0.633 103 A CB -0.579 18.413 19.000 -0.014 0.000 0.819 103 A HN 0.529 nan 8.150 nan 0.000 0.448 104 K N -0.522 119.890 120.400 0.021 0.000 2.026 104 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 104 K C 2.329 178.933 176.600 0.006 0.000 1.048 104 K CA 1.178 57.490 56.287 0.042 0.000 0.929 104 K CB -0.365 32.200 32.500 0.109 0.000 0.713 104 K HN 0.456 nan 8.250 nan 0.000 0.439 105 A N 1.415 124.236 122.820 0.001 0.000 1.933 105 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 105 A C 2.099 179.625 177.584 -0.097 0.000 1.175 105 A CA 1.325 53.326 52.037 -0.059 0.000 0.628 105 A CB -0.589 18.398 19.000 -0.023 0.000 0.814 105 A HN 0.193 nan 8.150 nan 0.000 0.444 106 I N -0.210 120.314 120.570 -0.076 0.000 2.252 106 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 106 I C 1.939 178.002 176.117 -0.089 0.000 1.102 106 I CA 0.350 61.595 61.300 -0.092 0.000 1.385 106 I CB -0.604 37.337 38.000 -0.098 0.000 1.064 106 I HN 0.352 nan 8.210 nan 0.000 0.414 110 T N -0.112 114.395 114.554 -0.079 0.000 3.015 110 T HA 0.621 4.971 4.350 -0.000 0.000 0.250 110 T C 1.775 176.442 174.700 -0.055 0.000 1.057 110 T CA 1.045 63.106 62.100 -0.065 0.000 1.066 110 T CB -0.047 68.780 68.868 -0.068 0.000 0.959 110 T HN 1.669 nan 8.240 nan 0.000 0.488 111 A N 0.710 123.497 122.820 -0.055 0.000 2.847 111 A HA -0.111 4.209 4.320 -0.000 0.000 0.263 111 A C 0.300 177.860 177.584 -0.039 0.000 1.391 111 A CA 0.747 52.759 52.037 -0.042 0.000 0.866 111 A CB -2.748 16.231 19.000 -0.036 0.000 1.057 111 A HN 0.663 nan 8.150 nan 0.000 0.673 112 L N 0.851 122.046 121.223 -0.046 0.000 2.439 112 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 112 L C -1.329 175.517 176.870 -0.041 0.000 1.179 112 L CA -1.644 53.168 54.840 -0.046 0.000 0.828 112 L CB 0.348 42.373 42.059 -0.057 0.000 1.106 112 L HN 0.256 nan 8.230 nan 0.000 0.467 113 P HA 0.262 nan 4.420 nan 0.000 0.278 113 P C -0.896 176.380 177.300 -0.041 0.000 1.238 113 P CA -0.101 62.979 63.100 -0.034 0.000 0.794 113 P CB 1.062 32.742 31.700 -0.032 0.000 0.955 114 I N 1.679 122.227 120.570 -0.036 0.000 2.433 114 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 114 I C -0.199 175.888 176.117 -0.050 0.000 1.001 114 I CA -1.184 60.090 61.300 -0.042 0.000 1.119 114 I CB 2.220 40.202 38.000 -0.031 0.000 1.289 114 I HN -0.024 nan 8.210 nan 0.000 0.438 115 V N 5.655 125.532 119.914 -0.062 0.000 2.328 115 V HA 0.560 4.680 4.120 -0.000 0.000 0.278 115 V C 0.365 176.407 176.094 -0.087 0.000 1.021 115 V CA -0.487 61.766 62.300 -0.078 0.000 0.838 115 V CB 1.260 33.038 31.823 -0.074 0.000 0.999 115 V HN 0.824 nan 8.190 nan 0.000 0.447 116 A N 6.637 129.390 122.820 -0.111 0.000 2.292 116 A HA 0.849 5.169 4.320 -0.000 0.000 0.319 116 A C -0.372 177.107 177.584 -0.176 0.000 1.206 116 A CA -0.457 51.509 52.037 -0.118 0.000 0.835 116 A CB 0.474 19.413 19.000 -0.102 0.000 1.164 116 A HN 0.797 nan 8.150 nan 0.000 0.505 117 I N 4.187 124.679 120.570 -0.130 0.000 2.555 117 I HA 0.253 4.423 4.170 -0.000 0.000 0.275 117 I C -2.595 173.469 176.117 -0.089 0.000 1.082 117 I CA -1.796 59.424 61.300 -0.132 0.000 1.167 117 I CB 1.473 39.427 38.000 -0.076 0.000 1.312 117 I HN 0.370 nan 8.210 nan 0.000 0.493 118 P HA 0.255 nan 4.420 nan 0.000 0.281 118 P C 0.594 177.906 177.300 0.021 0.000 1.249 118 P CA -0.193 62.901 63.100 -0.009 0.000 0.810 118 P CB 1.009 32.747 31.700 0.065 0.000 1.008 119 T N -3.744 110.801 114.554 -0.014 0.000 3.111 119 T HA 0.266 4.616 4.350 -0.000 0.000 0.284 119 T C 0.421 175.018 174.700 -0.171 0.000 0.983 119 T CA 0.024 62.086 62.100 -0.063 0.000 0.900 119 T CB -0.638 68.198 68.868 -0.054 0.000 1.132 119 T HN 0.551 nan 8.240 nan 0.000 0.531 120 T N -1.371 113.074 114.554 -0.182 0.000 2.716 120 T HA 0.570 4.920 4.350 -0.000 0.000 0.286 120 T C -0.696 173.832 174.700 -0.287 0.000 1.052 120 T CA -0.748 61.132 62.100 -0.367 0.000 1.024 120 T CB 0.944 69.708 68.868 -0.173 0.000 1.349 120 T HN -0.064 nan 8.240 nan 0.000 0.525 121 Y N -0.235 120.104 120.300 0.066 0.000 2.571 121 Y HA 0.627 5.177 4.550 0.000 0.000 0.275 121 Y C 2.156 178.101 175.900 0.075 0.000 1.179 121 Y CA -0.582 57.559 58.100 0.068 0.000 1.242 121 Y CB -0.716 37.760 38.460 0.028 0.000 1.126 121 Y HN 0.828 nan 8.280 nan 0.000 0.524 122 A N 0.116 123.044 122.820 0.180 0.000 2.066 122 A HA 0.263 4.583 4.320 -0.000 0.000 0.218 122 A C 2.301 180.048 177.584 0.271 0.000 1.157 122 A CA 1.181 53.327 52.037 0.181 0.000 0.670 122 A CB -0.932 18.132 19.000 0.107 0.000 0.804 122 A HN 0.674 nan 8.150 nan 0.000 0.453 123 G N -1.017 107.929 108.800 0.243 0.000 2.148 123 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 123 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 123 G C 1.135 176.137 174.900 0.170 0.000 0.981 123 G CA 1.289 46.532 45.100 0.239 0.000 0.670 123 G HN 0.965 nan 8.290 nan 0.000 0.528 124 S N 0.616 116.402 115.700 0.144 0.000 2.419 124 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 124 S C 2.347 177.009 174.600 0.103 0.000 1.019 124 S CA 1.855 60.121 58.200 0.111 0.000 0.982 124 S CB -0.243 63.009 63.200 0.087 0.000 0.789 124 S HN 0.815 nan 8.310 nan 0.000 0.490 125 E N 0.855 121.125 120.200 0.115 0.000 2.333 125 E HA -0.068 4.282 4.350 -0.000 0.000 0.198 125 E C 1.456 178.138 176.600 0.137 0.000 1.007 125 E CA 1.162 57.619 56.400 0.094 0.000 0.845 125 E CB -0.456 29.272 29.700 0.046 0.000 0.766 125 E HN 0.590 nan 8.360 nan 0.000 0.507 126 A N 1.083 124.007 122.820 0.175 0.000 2.387 126 A HA 0.149 4.469 4.320 -0.000 0.000 0.234 126 A C 1.017 178.635 177.584 0.056 0.000 1.253 126 A CA 0.443 52.577 52.037 0.162 0.000 0.894 126 A CB -0.052 19.021 19.000 0.121 0.000 0.963 126 A HN 0.358 nan 8.150 nan 0.000 0.508 127 T N -2.132 112.453 114.554 0.051 0.000 2.932 127 T HA 0.403 4.753 4.350 -0.000 0.000 0.289 127 T C 0.086 174.792 174.700 0.011 0.000 1.039 127 T CA -0.352 61.749 62.100 0.003 0.000 1.024 127 T CB 1.233 70.101 68.868 -0.001 0.000 1.090 127 T HN 0.172 nan 8.240 nan 0.000 0.496 128 N N 0.910 119.597 118.700 -0.022 0.000 2.295 128 N HA 0.148 4.888 4.740 -0.000 0.000 0.221 128 N C -0.496 175.017 175.510 0.004 0.000 1.129 128 N CA -0.397 52.656 53.050 0.006 0.000 0.836 128 N CB -0.082 38.398 38.487 -0.012 0.000 1.040 128 N HN 0.400 nan 8.380 nan 0.000 0.494 129 V N 2.194 122.094 119.914 -0.023 0.000 2.394 129 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 129 V C 0.114 176.216 176.094 0.013 0.000 1.031 129 V CA -1.112 61.131 62.300 -0.095 0.000 0.881 129 V CB 0.664 32.411 31.823 -0.127 0.000 0.982 129 V HN 0.333 nan 8.190 nan 0.000 0.451 130 W N 3.096 124.407 121.300 0.018 0.000 2.578 130 W HA 0.898 5.558 4.660 -0.000 0.000 0.353 130 W C -0.093 176.453 176.519 0.046 0.000 1.088 130 W CA -1.101 56.261 57.345 0.027 0.000 1.235 130 W CB 1.913 31.382 29.460 0.015 0.000 1.362 130 W HN 0.740 nan 8.180 nan 0.000 0.592 131 G N 1.556 110.636 108.800 0.467 0.000 2.701 131 G HA2 0.665 4.625 3.960 -0.000 0.000 0.300 131 G HA3 0.665 4.625 3.960 -0.000 0.000 0.300 131 G C -2.287 172.855 174.900 0.403 0.000 1.410 131 G CA -0.968 44.342 45.100 0.350 0.000 1.014 131 G HN 0.529 nan 8.290 nan 0.000 0.509 132 L N 0.767 122.225 121.223 0.392 0.000 2.409 132 L HA 0.645 4.985 4.340 -0.000 0.000 0.262 132 L C -0.271 176.715 176.870 0.193 0.000 0.992 132 L CA -0.825 54.174 54.840 0.265 0.000 0.817 132 L CB 3.012 45.217 42.059 0.243 0.000 1.350 132 L HN 0.483 nan 8.230 nan 0.000 0.411 133 T N 1.102 115.740 114.554 0.140 0.000 2.823 133 T HA 0.493 4.843 4.350 -0.000 0.000 0.279 133 T C -0.960 173.786 174.700 0.076 0.000 0.998 133 T CA -0.532 61.627 62.100 0.098 0.000 0.994 133 T CB 1.720 70.641 68.868 0.089 0.000 0.960 133 T HN 0.560 nan 8.240 nan 0.000 0.448 134 E N 1.593 121.829 120.200 0.060 0.000 2.334 134 E HA 0.476 4.826 4.350 -0.000 0.000 0.280 134 E C -0.516 176.103 176.600 0.032 0.000 0.899 134 E CA -0.552 55.875 56.400 0.045 0.000 0.813 134 E CB 0.894 30.621 29.700 0.045 0.000 1.318 134 E HN 0.902 nan 8.360 nan 0.000 0.399 135 A N 3.598 126.433 122.820 0.024 0.000 2.876 135 A HA -0.031 4.289 4.320 -0.000 0.000 0.287 135 A C 1.055 178.645 177.584 0.009 0.000 1.455 135 A CA 1.180 53.226 52.037 0.016 0.000 0.744 135 A CB -2.404 16.605 19.000 0.016 0.000 1.041 135 A HN 2.114 nan 8.150 nan 0.000 0.500 136 A N -2.312 120.511 122.820 0.005 0.000 3.132 136 A HA -0.221 4.099 4.320 -0.000 0.000 0.266 136 A C 0.601 178.173 177.584 -0.019 0.000 1.216 136 A CA 2.666 54.695 52.037 -0.013 0.000 0.985 136 A CB -1.468 17.520 19.000 -0.018 0.000 1.102 136 A HN 2.377 nan 8.150 nan 0.000 0.833 137 R N -0.087 120.415 120.500 0.003 0.000 2.310 137 R HA 0.576 4.916 4.340 -0.000 0.000 0.324 137 R C -0.049 176.271 176.300 0.033 0.000 0.955 137 R CA 0.687 56.795 56.100 0.014 0.000 0.830 137 R CB 0.669 30.985 30.300 0.028 0.000 1.154 137 R HN 0.710 nan 8.270 nan 0.000 0.458 138 K N 1.891 122.305 120.400 0.023 0.000 2.249 138 K HA 0.451 4.771 4.320 -0.000 0.000 0.280 138 K C -0.168 176.493 176.600 0.102 0.000 1.033 138 K CA -0.023 56.299 56.287 0.057 0.000 0.946 138 K CB 0.698 33.205 32.500 0.012 0.000 1.005 138 K HN 0.811 nan 8.250 nan 0.000 0.469 139 T N -1.530 113.112 114.554 0.147 0.000 2.893 139 T HA 0.749 5.099 4.350 -0.000 0.000 0.293 139 T C 0.085 174.812 174.700 0.046 0.000 1.027 139 T CA -0.061 62.124 62.100 0.142 0.000 0.988 139 T CB 1.459 70.467 68.868 0.233 0.000 1.043 139 T HN 0.984 nan 8.240 nan 0.000 0.461 140 T N -0.789 113.604 114.554 -0.269 0.000 2.901 140 T HA 0.943 5.292 4.350 -0.000 0.000 0.293 140 T C 0.059 174.009 174.700 -1.250 0.000 1.084 140 T CA -0.554 61.078 62.100 -0.779 0.000 1.008 140 T CB 1.744 70.381 68.868 -0.386 0.000 1.170 140 T HN 1.421 nan 8.240 nan 0.000 0.509 141 G N -0.482 107.217 108.800 -1.834 0.000 2.559 141 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 141 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 141 G C -2.011 172.343 174.900 -0.910 0.000 1.424 141 G CA -0.654 43.721 45.100 -1.208 0.000 0.786 141 G HN 0.885 nan 8.290 nan 0.000 0.485 142 V N 0.996 120.739 119.914 -0.284 0.000 2.495 142 V HA 0.737 4.857 4.120 -0.000 0.000 0.298 142 V C -1.202 174.962 176.094 0.117 0.000 1.031 142 V CA -0.465 61.777 62.300 -0.097 0.000 0.871 142 V CB 1.834 33.594 31.823 -0.105 0.000 0.988 142 V HN 0.803 nan 8.190 nan 0.000 0.432 143 D N 3.245 123.746 120.400 0.168 0.000 2.931 143 D HA 0.143 4.783 4.640 -0.000 0.000 0.215 143 D C 0.317 176.677 176.300 0.099 0.000 1.297 143 D CA -0.586 53.511 54.000 0.161 0.000 0.892 143 D CB 2.295 43.236 40.800 0.235 0.000 1.642 143 D HN 0.349 nan 8.370 nan 0.000 0.560 144 L N 4.705 125.959 121.223 0.051 0.000 2.189 144 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 144 L C 1.949 178.838 176.870 0.032 0.000 1.097 144 L CA 1.885 56.742 54.840 0.030 0.000 0.764 144 L CB -0.297 41.770 42.059 0.013 0.000 0.900 144 L HN 0.430 nan 8.230 nan 0.000 0.436 145 K N -0.987 119.434 120.400 0.034 0.000 2.209 145 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 145 K C 1.836 178.451 176.600 0.026 0.000 1.048 145 K CA 1.565 57.863 56.287 0.018 0.000 0.940 145 K CB -0.221 32.279 32.500 0.001 0.000 0.729 145 K HN 0.527 nan 8.250 nan 0.000 0.451 146 V N -0.837 119.115 119.914 0.064 0.000 3.406 146 V HA 0.080 4.200 4.120 -0.000 0.000 0.263 146 V C 0.605 176.737 176.094 0.063 0.000 1.172 146 V CA -0.135 62.211 62.300 0.078 0.000 1.140 146 V CB -0.405 31.518 31.823 0.167 0.000 0.784 146 V HN 0.047 nan 8.190 nan 0.000 0.467 147 L N 3.184 124.437 121.223 0.049 0.000 2.418 147 L HA 0.486 4.825 4.340 -0.000 0.000 0.274 147 L C -2.362 174.523 176.870 0.024 0.000 1.135 147 L CA -1.573 53.290 54.840 0.038 0.000 0.870 147 L CB 0.105 42.181 42.059 0.029 0.000 1.154 147 L HN 0.090 nan 8.230 nan 0.000 0.462 148 P HA 0.042 nan 4.420 nan 0.000 0.264 148 P C -0.031 177.267 177.300 -0.004 0.000 1.193 148 P CA 0.167 63.265 63.100 -0.003 0.000 0.763 148 P CB 0.520 32.209 31.700 -0.018 0.000 0.810 149 E N 0.420 120.610 120.200 -0.016 0.000 2.152 149 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 149 E C -0.074 176.509 176.600 -0.029 0.000 0.983 149 E CA 1.055 57.446 56.400 -0.015 0.000 0.818 149 E CB 0.157 29.846 29.700 -0.018 0.000 0.758 149 E HN 0.478 nan 8.360 nan 0.000 0.467 150 T N 0.432 114.953 114.554 -0.056 0.000 2.916 150 T HA 0.405 4.754 4.350 -0.000 0.000 0.298 150 T C -0.855 173.755 174.700 -0.148 0.000 1.031 150 T CA -0.622 61.422 62.100 -0.095 0.000 0.993 150 T CB 2.542 71.355 68.868 -0.092 0.000 1.045 150 T HN -0.249 nan 8.240 nan 0.000 0.454 151 V N 3.935 123.713 119.914 -0.227 0.000 2.487 151 V HA 0.525 4.644 4.120 -0.000 0.000 0.298 151 V C -0.424 175.395 176.094 -0.460 0.000 1.028 151 V CA -0.792 61.279 62.300 -0.381 0.000 0.860 151 V CB 1.547 33.062 31.823 -0.513 0.000 0.991 151 V HN 0.806 nan 8.190 nan 0.000 0.427 152 I N 5.289 125.599 120.570 -0.433 0.000 2.328 152 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 152 I C -1.128 174.772 176.117 -0.361 0.000 1.012 152 I CA -0.476 60.605 61.300 -0.366 0.000 1.195 152 I CB 0.957 38.837 38.000 -0.199 0.000 1.350 152 I HN 0.504 nan 8.210 nan 0.000 0.464 153 Y N 4.346 124.506 120.300 -0.233 0.000 2.353 153 Y HA 0.318 4.868 4.550 0.000 0.000 0.340 153 Y C 0.060 175.723 175.900 -0.395 0.000 0.972 153 Y CA -0.721 57.204 58.100 -0.292 0.000 1.157 153 Y CB 0.799 39.045 38.460 -0.356 0.000 1.157 153 Y HN 0.399 nan 8.280 nan 0.000 0.495 154 D N 1.395 121.753 120.400 -0.068 0.000 2.440 154 D HA 0.123 4.763 4.640 -0.000 0.000 0.252 154 D C 0.731 177.002 176.300 -0.048 0.000 1.180 154 D CA -0.254 53.694 54.000 -0.086 0.000 0.894 154 D CB 1.251 42.027 40.800 -0.039 0.000 1.111 154 D HN 0.509 nan 8.370 nan 0.000 0.544 155 S N 2.597 118.280 115.700 -0.028 0.000 2.440 155 S HA -0.221 4.249 4.470 -0.000 0.000 0.238 155 S C 1.556 176.244 174.600 0.146 0.000 1.010 155 S CA 1.034 59.294 58.200 0.101 0.000 0.972 155 S CB -0.123 63.188 63.200 0.185 0.000 0.774 155 S HN 0.637 nan 8.310 nan 0.000 0.501 156 E N 1.353 121.602 120.200 0.080 0.000 2.153 156 E HA -0.100 4.249 4.350 -0.000 0.000 0.194 156 E C 1.708 178.318 176.600 0.017 0.000 0.988 156 E CA 1.127 57.541 56.400 0.023 0.000 0.811 156 E CB -0.306 29.186 29.700 -0.347 0.000 0.746 156 E HN 0.666 nan 8.360 nan 0.000 0.466 157 L N 0.961 122.179 121.223 -0.009 0.000 2.465 157 L HA 0.007 4.347 4.340 -0.000 0.000 0.224 157 L C 1.532 178.395 176.870 -0.013 0.000 1.145 157 L CA 0.682 55.516 54.840 -0.010 0.000 0.834 157 L CB -0.658 41.391 42.059 -0.016 0.000 0.944 157 L HN 0.207 nan 8.230 nan 0.000 0.451 161 L N 4.584 125.774 121.223 -0.056 0.000 2.500 161 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 161 L C -2.506 174.348 176.870 -0.025 0.000 1.149 161 L CA -1.165 53.645 54.840 -0.049 0.000 0.897 161 L CB -0.114 41.889 42.059 -0.092 0.000 1.178 161 L HN 0.027 nan 8.230 nan 0.000 0.473 162 P HA -0.027 nan 4.420 nan 0.000 0.268 162 P C 0.989 178.304 177.300 0.025 0.000 1.208 162 P CA -0.270 62.837 63.100 0.012 0.000 0.777 162 P CB 0.579 32.291 31.700 0.020 0.000 0.875 163 V N 0.839 120.772 119.914 0.032 0.000 2.282 163 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 163 V C 1.263 177.390 176.094 0.055 0.000 1.057 163 V CA 1.810 64.137 62.300 0.045 0.000 1.032 163 V CB -0.922 30.926 31.823 0.042 0.000 0.645 163 V HN 0.618 nan 8.190 nan 0.000 0.447 167 V N 3.050 123.040 119.914 0.127 0.000 2.307 167 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 167 V C 2.768 178.907 176.094 0.076 0.000 1.045 167 V CA 2.318 64.670 62.300 0.087 0.000 1.024 167 V CB -0.982 30.878 31.823 0.062 0.000 0.651 167 V HN 0.595 nan 8.190 nan 0.000 0.449 168 A N -0.828 122.034 122.820 0.069 0.000 1.865 168 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 168 A C 2.561 180.174 177.584 0.047 0.000 1.191 168 A CA 2.500 54.563 52.037 0.043 0.000 0.623 168 A CB -0.965 18.048 19.000 0.022 0.000 0.826 168 A HN 0.470 nan 8.150 nan 0.000 0.444 169 S N -0.879 114.879 115.700 0.096 0.000 2.382 169 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 169 S C 2.002 176.714 174.600 0.187 0.000 1.027 169 S CA 1.607 59.888 58.200 0.135 0.000 0.991 169 S CB -0.645 62.644 63.200 0.148 0.000 0.823 169 S HN 0.740 nan 8.310 nan 0.000 0.469 170 G N 1.121 110.050 108.800 0.215 0.000 2.422 170 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 170 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 170 G C 1.335 176.202 174.900 -0.055 0.000 1.146 170 G CA 0.708 45.807 45.100 -0.001 0.000 0.769 170 G HN 0.525 nan 8.290 nan 0.000 0.547 171 L N 0.426 121.632 121.223 -0.029 0.000 2.240 171 L HA 0.018 4.358 4.340 -0.000 0.000 0.211 171 L C 2.618 179.416 176.870 -0.119 0.000 1.106 171 L CA 0.541 55.349 54.840 -0.053 0.000 0.793 171 L CB -0.303 41.748 42.059 -0.013 0.000 0.927 171 L HN 0.171 nan 8.230 nan 0.000 0.446 172 N N 0.909 119.521 118.700 -0.147 0.000 2.084 172 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 172 N C 1.859 177.042 175.510 -0.546 0.000 1.030 172 N CA 1.794 54.632 53.050 -0.353 0.000 0.849 172 N CB -0.314 37.961 38.487 -0.354 0.000 1.012 172 N HN 0.224 nan 8.380 nan 0.000 0.423 173 G N 0.748 109.364 108.800 -0.307 0.000 2.418 173 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 173 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 173 G C 1.532 176.314 174.900 -0.197 0.000 1.158 173 G CA 0.782 45.751 45.100 -0.218 0.000 0.771 173 G HN 0.367 nan 8.290 nan 0.000 0.545 174 L N 1.268 122.386 121.223 -0.174 0.000 2.131 174 L HA 0.136 4.476 4.340 -0.000 0.000 0.210 174 L C 2.996 179.759 176.870 -0.179 0.000 1.092 174 L CA 1.874 56.628 54.840 -0.142 0.000 0.759 174 L CB -0.465 41.546 42.059 -0.081 0.000 0.903 174 L HN 0.241 nan 8.230 nan 0.000 0.435 175 A N -1.887 120.766 122.820 -0.279 0.000 1.968 175 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 175 A C 2.075 179.534 177.584 -0.208 0.000 1.169 175 A CA 1.235 53.029 52.037 -0.404 0.000 0.638 175 A CB -0.774 17.827 19.000 -0.665 0.000 0.812 175 A HN 0.583 nan 8.150 nan 0.000 0.446 176 H N -0.251 118.742 119.070 -0.128 0.000 2.352 176 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 176 H C 2.372 177.669 175.328 -0.053 0.000 1.097 176 H CA 1.344 57.331 56.048 -0.103 0.000 1.311 176 H CB -0.879 28.735 29.762 -0.246 0.000 1.377 176 H HN 0.557 nan 8.280 nan 0.000 0.504 177 C N 0.397 119.692 119.300 -0.009 0.000 2.473 177 C HA -0.051 4.409 4.460 -0.000 0.000 0.279 177 C C 3.060 177.943 174.990 -0.179 0.000 1.250 177 C CA 0.461 59.422 59.018 -0.094 0.000 1.713 177 C CB -1.043 26.610 27.740 -0.145 0.000 2.066 177 C HN 0.407 nan 8.230 nan 0.000 0.474 178 I N 1.011 121.450 120.570 -0.217 0.000 2.202 178 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 178 I C 2.281 177.978 176.117 -0.700 0.000 1.091 178 I CA 1.828 62.913 61.300 -0.358 0.000 1.368 178 I CB -0.580 37.304 38.000 -0.192 0.000 1.058 178 I HN 0.297 nan 8.210 nan 0.000 0.410 179 D N 0.531 120.701 120.400 -0.383 0.000 2.178 179 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 179 D C 2.216 178.232 176.300 -0.473 0.000 0.980 179 D CA 1.152 54.971 54.000 -0.301 0.000 0.842 179 D CB 0.105 41.108 40.800 0.339 0.000 0.948 179 D HN 0.096 nan 8.370 nan 0.000 0.472 180 S N -0.583 114.977 115.700 -0.233 0.000 2.447 180 S HA -0.010 4.460 4.470 -0.000 0.000 0.233 180 S C 1.976 176.418 174.600 -0.263 0.000 1.006 180 S CA 0.139 58.254 58.200 -0.142 0.000 0.957 180 S CB -0.091 63.100 63.200 -0.014 0.000 0.773 180 S HN 0.347 nan 8.310 nan 0.000 0.507 181 L N -0.044 120.894 121.223 -0.475 0.000 2.265 181 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 181 L C 1.407 178.173 176.870 -0.175 0.000 1.117 181 L CA 0.896 55.521 54.840 -0.357 0.000 0.782 181 L CB -0.254 41.558 42.059 -0.412 0.000 0.914 181 L HN 0.667 nan 8.230 nan 0.000 0.441 182 W N -1.396 119.944 121.300 0.068 0.000 2.075 182 W HA 0.576 5.236 4.660 -0.000 0.000 0.332 182 W C 0.456 177.021 176.519 0.077 0.000 0.905 182 W CA -1.328 56.057 57.345 0.066 0.000 2.126 182 W CB -1.322 28.184 29.460 0.077 0.000 1.143 182 W HN -0.187 nan 8.180 nan 0.000 0.542 183 G N 2.325 111.199 108.800 0.123 0.000 2.636 183 G HA2 0.261 4.221 3.960 -0.000 0.000 0.246 183 G HA3 0.261 4.221 3.960 -0.000 0.000 0.246 183 G C -0.862 174.112 174.900 0.123 0.000 1.216 183 G CA -0.705 44.479 45.100 0.140 0.000 0.854 183 G HN -0.060 nan 8.290 nan 0.000 0.572 184 P HA -0.127 nan 4.420 nan 0.000 0.217 184 P C 0.513 177.836 177.300 0.039 0.000 1.148 184 P CA 1.299 64.437 63.100 0.063 0.000 0.828 184 P CB 0.150 31.867 31.700 0.029 0.000 0.783 185 N N -0.923 117.784 118.700 0.013 0.000 2.480 185 N HA 0.345 5.085 4.740 -0.000 0.000 0.281 185 N C -0.266 175.254 175.510 0.016 0.000 1.381 185 N CA -0.394 52.663 53.050 0.011 0.000 0.903 185 N CB 0.430 38.903 38.487 -0.023 0.000 1.274 185 N HN 0.035 nan 8.380 nan 0.000 0.505 186 A N 1.524 124.358 122.820 0.023 0.000 2.540 186 A HA 0.256 4.575 4.320 -0.000 0.000 0.239 186 A C 0.183 177.761 177.584 -0.010 0.000 1.061 186 A CA 0.462 52.501 52.037 0.003 0.000 0.758 186 A CB 0.053 19.066 19.000 0.021 0.000 0.991 186 A HN 0.515 nan 8.150 nan 0.000 0.502 187 D N 0.521 120.877 120.400 -0.074 0.000 2.643 187 D HA 0.519 5.159 4.640 -0.000 0.000 0.283 187 D C -2.801 173.306 176.300 -0.321 0.000 1.242 187 D CA -1.336 52.538 54.000 -0.209 0.000 0.863 187 D CB 0.519 41.186 40.800 -0.221 0.000 1.382 187 D HN 0.071 nan 8.370 nan 0.000 0.444 188 P HA 0.098 nan 4.420 nan 0.000 0.221 188 P C 1.243 178.331 177.300 -0.354 0.000 1.150 188 P CA 0.882 63.749 63.100 -0.388 0.000 0.800 188 P CB 0.239 31.687 31.700 -0.420 0.000 0.787 189 I N 0.176 120.457 120.570 -0.481 0.000 2.235 189 I HA -0.214 3.956 4.170 -0.000 0.000 0.241 189 I C 2.064 178.021 176.117 -0.266 0.000 1.085 189 I CA 1.693 62.740 61.300 -0.423 0.000 1.378 189 I CB -0.919 36.648 38.000 -0.723 0.000 1.076 189 I HN 0.013 nan 8.210 nan 0.000 0.415 190 N N 2.262 120.853 118.700 -0.182 0.000 2.289 190 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 190 N C 1.652 177.096 175.510 -0.110 0.000 1.016 190 N CA 1.474 54.484 53.050 -0.066 0.000 0.872 190 N CB -0.556 37.946 38.487 0.025 0.000 0.973 190 N HN 0.318 nan 8.380 nan 0.000 0.433 191 A N 0.889 123.626 122.820 -0.139 0.000 1.898 191 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 191 A C 2.458 179.964 177.584 -0.129 0.000 1.181 191 A CA 2.001 53.959 52.037 -0.132 0.000 0.620 191 A CB -1.130 17.794 19.000 -0.128 0.000 0.819 191 A HN 0.378 nan 8.150 nan 0.000 0.442 192 V N -1.636 118.197 119.914 -0.135 0.000 2.427 192 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 192 V C 2.222 178.248 176.094 -0.113 0.000 1.051 192 V CA 1.976 64.207 62.300 -0.115 0.000 1.048 192 V CB -0.913 30.845 31.823 -0.109 0.000 0.666 192 V HN 0.448 nan 8.190 nan 0.000 0.456 193 L N 0.609 121.759 121.223 -0.122 0.000 2.093 193 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 193 L C 3.079 179.863 176.870 -0.143 0.000 1.085 193 L CA 1.488 56.250 54.840 -0.129 0.000 0.755 193 L CB -0.940 41.041 42.059 -0.129 0.000 0.904 193 L HN 0.434 nan 8.230 nan 0.000 0.435 194 A N 0.291 123.031 122.820 -0.134 0.000 1.902 194 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 194 A C 2.550 180.034 177.584 -0.166 0.000 1.181 194 A CA 1.777 53.728 52.037 -0.142 0.000 0.623 194 A CB -0.655 18.261 19.000 -0.140 0.000 0.818 194 A HN 0.395 nan 8.150 nan 0.000 0.443 195 A N -0.241 122.486 122.820 -0.156 0.000 1.902 195 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 195 A C 1.978 179.465 177.584 -0.162 0.000 1.181 195 A CA 2.154 54.091 52.037 -0.166 0.000 0.623 195 A CB -0.506 18.416 19.000 -0.130 0.000 0.818 195 A HN 0.572 nan 8.150 nan 0.000 0.443 196 E N 0.067 120.192 120.200 -0.127 0.000 2.110 196 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 196 E C 1.953 178.481 176.600 -0.119 0.000 0.988 196 E CA 1.602 57.947 56.400 -0.091 0.000 0.804 196 E CB -0.792 28.873 29.700 -0.058 0.000 0.745 196 E HN 0.399 nan 8.360 nan 0.000 0.458 197 G N 0.842 109.537 108.800 -0.175 0.000 2.446 197 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 197 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 197 G C 1.696 176.484 174.900 -0.186 0.000 1.168 197 G CA 1.113 46.098 45.100 -0.191 0.000 0.771 197 G HN 0.343 nan 8.290 nan 0.000 0.551 198 I N 0.118 120.545 120.570 -0.237 0.000 2.163 198 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 198 I C 2.839 178.757 176.117 -0.333 0.000 1.085 198 I CA 1.302 62.386 61.300 -0.360 0.000 1.347 198 I CB -0.273 37.397 38.000 -0.550 0.000 1.044 198 I HN 0.122 nan 8.210 nan 0.000 0.408 199 R N 1.188 121.542 120.500 -0.244 0.000 2.083 199 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 199 R C 2.350 178.598 176.300 -0.086 0.000 1.137 199 R CA 1.931 57.939 56.100 -0.154 0.000 0.951 199 R CB -0.282 29.962 30.300 -0.093 0.000 0.851 199 R HN 0.383 nan 8.270 nan 0.000 0.434 200 A N 0.866 123.657 122.820 -0.047 0.000 1.873 200 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 200 A C 2.239 179.800 177.584 -0.038 0.000 1.186 200 A CA 1.053 53.098 52.037 0.013 0.000 0.616 200 A CB -0.501 18.587 19.000 0.147 0.000 0.823 200 A HN 0.341 nan 8.150 nan 0.000 0.442 201 L N -0.425 120.744 121.223 -0.089 0.000 2.093 201 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 201 L C 2.485 179.315 176.870 -0.067 0.000 1.085 201 L CA 1.554 56.325 54.840 -0.115 0.000 0.755 201 L CB -0.498 41.476 42.059 -0.141 0.000 0.904 201 L HN 0.515 nan 8.230 nan 0.000 0.435 202 N N -0.737 117.934 118.700 -0.048 0.000 2.166 202 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 202 N C 1.943 177.467 175.510 0.024 0.000 1.019 202 N CA 1.168 54.239 53.050 0.035 0.000 0.856 202 N CB 0.127 38.653 38.487 0.066 0.000 0.993 202 N HN 0.205 nan 8.380 nan 0.000 0.426 203 Q N -0.627 119.170 119.800 -0.005 0.000 2.049 203 Q HA 0.055 4.395 4.340 -0.000 0.000 0.198 203 Q C 2.087 178.083 176.000 -0.008 0.000 0.971 203 Q CA 1.498 57.299 55.803 -0.003 0.000 0.833 203 Q CB -0.787 27.945 28.738 -0.011 0.000 0.896 203 Q HN 0.500 nan 8.270 nan 0.000 0.434 204 G N 0.734 109.520 108.800 -0.023 0.000 2.394 204 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 204 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 204 G C 1.605 176.486 174.900 -0.032 0.000 1.165 204 G CA 0.229 45.312 45.100 -0.029 0.000 0.784 204 G HN 0.202 nan 8.290 nan 0.000 0.535 205 L N 0.852 122.047 121.223 -0.047 0.000 2.046 205 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 205 L C 0.015 176.886 176.870 0.001 0.000 1.077 205 L CA 1.109 55.929 54.840 -0.034 0.000 0.747 205 L CB -1.128 40.907 42.059 -0.041 0.000 0.896 205 L HN 0.186 nan 8.230 nan 0.000 0.432 206 P HA -0.161 nan 4.420 nan 0.000 0.217 206 P C 1.294 178.604 177.300 0.017 0.000 1.150 206 P CA 1.340 64.448 63.100 0.015 0.000 0.832 206 P CB 0.032 31.742 31.700 0.016 0.000 0.787 207 K N -0.684 119.724 120.400 0.014 0.000 2.097 207 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 207 K C 2.054 178.670 176.600 0.027 0.000 1.049 207 K CA 1.115 57.413 56.287 0.018 0.000 0.933 207 K CB -0.542 31.967 32.500 0.014 0.000 0.717 207 K HN 0.163 nan 8.250 nan 0.000 0.442 208 I N 0.571 121.158 120.570 0.029 0.000 2.179 208 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 208 I C 2.159 178.300 176.117 0.040 0.000 1.088 208 I CA 1.011 62.336 61.300 0.041 0.000 1.357 208 I CB -0.315 37.719 38.000 0.057 0.000 1.051 208 I HN -0.071 nan 8.210 nan 0.000 0.409 209 V N 1.162 121.097 119.914 0.036 0.000 2.332 209 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 209 V C 2.668 178.783 176.094 0.035 0.000 1.055 209 V CA 2.136 64.457 62.300 0.036 0.000 1.038 209 V CB -0.997 30.845 31.823 0.031 0.000 0.651 209 V HN 0.514 nan 8.190 nan 0.000 0.450 210 A N -0.342 122.497 122.820 0.032 0.000 1.970 210 A HA -0.035 4.284 4.320 -0.000 0.000 0.216 210 A C 1.312 178.921 177.584 0.042 0.000 1.170 210 A CA 1.519 53.575 52.037 0.032 0.000 0.645 210 A CB -0.196 18.819 19.000 0.026 0.000 0.816 210 A HN 0.573 nan 8.150 nan 0.000 0.447 211 N N -1.600 117.129 118.700 0.048 0.000 2.701 211 N HA 0.281 5.021 4.740 -0.000 0.000 0.258 211 N C -2.888 172.664 175.510 0.070 0.000 1.262 211 N CA -1.665 51.427 53.050 0.069 0.000 0.780 211 N CB 1.333 39.858 38.487 0.062 0.000 1.380 211 N HN -0.221 nan 8.380 nan 0.000 0.548 212 P HA -0.043 nan 4.420 nan 0.000 0.223 212 P C -0.137 177.073 177.300 -0.151 0.000 1.144 212 P CA 1.279 64.359 63.100 -0.034 0.000 0.783 212 P CB 0.105 31.765 31.700 -0.067 0.000 0.771 213 H N -2.363 116.741 119.070 0.056 0.000 2.487 213 H HA 0.246 4.802 4.556 -0.000 0.000 0.290 213 H C 0.326 175.672 175.328 0.031 0.000 1.081 213 H CA -0.225 55.860 56.048 0.061 0.000 1.116 213 H CB -0.205 29.592 29.762 0.058 0.000 1.560 213 H HN -0.067 nan 8.280 nan 0.000 0.548 214 S N 0.731 116.488 115.700 0.095 0.000 2.465 214 S HA 0.054 4.523 4.470 -0.000 0.000 0.280 214 S C 1.468 176.080 174.600 0.020 0.000 1.232 214 S CA -0.352 57.875 58.200 0.044 0.000 1.066 214 S CB -0.064 63.158 63.200 0.037 0.000 0.929 214 S HN 0.381 nan 8.310 nan 0.000 0.494 215 I N 4.387 124.923 120.570 -0.057 0.000 2.142 215 I HA -0.133 4.037 4.170 -0.000 0.000 0.240 215 I C 2.583 178.695 176.117 -0.009 0.000 1.078 215 I CA 1.408 62.640 61.300 -0.114 0.000 1.343 215 I CB -0.318 37.483 38.000 -0.332 0.000 1.046 215 I HN 0.759 nan 8.210 nan 0.000 0.405 216 E N 1.090 121.280 120.200 -0.016 0.000 2.038 216 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 216 E C 2.265 178.883 176.600 0.030 0.000 1.000 216 E CA 1.651 58.055 56.400 0.007 0.000 0.803 216 E CB -0.294 29.400 29.700 -0.009 0.000 0.750 216 E HN 0.508 nan 8.360 nan 0.000 0.448 217 G N 0.610 109.427 108.800 0.028 0.000 2.402 217 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 217 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 217 G C 1.680 176.614 174.900 0.056 0.000 1.162 217 G CA 0.284 45.403 45.100 0.031 0.000 0.777 217 G HN 0.082 nan 8.290 nan 0.000 0.539 218 R N 0.674 121.228 120.500 0.090 0.000 2.115 218 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 218 R C 2.040 178.456 176.300 0.193 0.000 1.111 218 R CA 1.074 57.265 56.100 0.150 0.000 0.976 218 R CB -0.527 29.871 30.300 0.163 0.000 0.870 218 R HN 0.279 nan 8.270 nan 0.000 0.445 219 D N 0.786 121.308 120.400 0.203 0.000 2.097 219 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 219 D C 1.792 178.271 176.300 0.298 0.000 0.984 219 D CA 1.067 55.282 54.000 0.359 0.000 0.826 219 D CB -0.054 40.954 40.800 0.348 0.000 0.973 219 D HN 0.334 nan 8.370 nan 0.000 0.460 220 E N 0.494 120.772 120.200 0.130 0.000 2.085 220 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 220 E C 2.058 178.698 176.600 0.068 0.000 0.994 220 E CA 1.064 57.511 56.400 0.079 0.000 0.801 220 E CB -0.047 29.663 29.700 0.017 0.000 0.743 220 E HN 0.193 nan 8.360 nan 0.000 0.453 221 A N 0.884 123.691 122.820 -0.021 0.000 1.898 221 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 221 A C 2.113 179.587 177.584 -0.184 0.000 1.181 221 A CA 0.939 52.822 52.037 -0.257 0.000 0.620 221 A CB -0.382 18.296 19.000 -0.537 0.000 0.819 221 A HN 0.184 nan 8.150 nan 0.000 0.442 222 L N -1.798 119.489 121.223 0.107 0.000 2.072 222 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 222 L C 2.290 179.175 176.870 0.024 0.000 1.079 222 L CA 2.026 56.972 54.840 0.178 0.000 0.752 222 L CB -0.919 41.264 42.059 0.206 0.000 0.906 222 L HN 0.555 nan 8.230 nan 0.000 0.436 223 Y N -0.048 120.286 120.300 0.058 0.000 2.145 223 Y HA -0.123 4.427 4.550 -0.000 0.000 0.286 223 Y C 2.247 178.123 175.900 -0.040 0.000 1.145 223 Y CA 1.901 59.964 58.100 -0.062 0.000 1.148 223 Y CB -0.821 37.497 38.460 -0.237 0.000 0.981 223 Y HN 0.165 nan 8.280 nan 0.000 0.507 224 G N -0.029 108.729 108.800 -0.070 0.000 2.440 224 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 224 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 224 G C 1.810 176.619 174.900 -0.152 0.000 1.154 224 G CA 1.022 46.016 45.100 -0.177 0.000 0.767 224 G HN 0.638 nan 8.290 nan 0.000 0.552 225 A N -0.198 122.579 122.820 -0.071 0.000 1.972 225 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 225 A C 2.177 179.816 177.584 0.092 0.000 1.169 225 A CA 1.711 53.775 52.037 0.045 0.000 0.635 225 A CB -0.593 18.523 19.000 0.195 0.000 0.810 225 A HN 0.465 nan 8.150 nan 0.000 0.446 226 Y N 0.562 120.800 120.300 -0.103 0.000 2.114 226 Y HA -0.151 4.398 4.550 -0.000 0.000 0.284 226 Y C 1.976 177.834 175.900 -0.069 0.000 1.143 226 Y CA 1.779 59.866 58.100 -0.021 0.000 1.135 226 Y CB -0.485 37.940 38.460 -0.060 0.000 0.980 226 Y HN 0.206 nan 8.280 nan 0.000 0.499 227 L N -0.391 120.629 121.223 -0.338 0.000 2.083 227 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 227 L C 2.740 179.457 176.870 -0.256 0.000 1.083 227 L CA 1.054 55.651 54.840 -0.405 0.000 0.752 227 L CB -1.076 40.733 42.059 -0.416 0.000 0.899 227 L HN 0.349 nan 8.230 nan 0.000 0.433 228 A N 0.313 123.037 122.820 -0.160 0.000 1.883 228 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 228 A C 2.531 180.113 177.584 -0.004 0.000 1.186 228 A CA 2.008 54.013 52.037 -0.053 0.000 0.624 228 A CB -0.687 18.316 19.000 0.005 0.000 0.822 228 A HN 0.414 nan 8.150 nan 0.000 0.444 229 A N -0.838 121.967 122.820 -0.025 0.000 1.898 229 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 229 A C 2.207 179.749 177.584 -0.071 0.000 1.181 229 A CA 1.617 53.634 52.037 -0.032 0.000 0.620 229 A CB -0.845 18.174 19.000 0.032 0.000 0.819 229 A HN 0.395 nan 8.150 nan 0.000 0.442 230 V N -0.310 119.463 119.914 -0.235 0.000 2.407 230 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 230 V C 2.809 178.825 176.094 -0.131 0.000 1.055 230 V CA 2.252 64.404 62.300 -0.247 0.000 1.049 230 V CB -0.652 30.910 31.823 -0.434 0.000 0.662 230 V HN 0.669 nan 8.190 nan 0.000 0.455 231 S N -0.423 115.215 115.700 -0.104 0.000 2.355 231 S HA -0.204 4.265 4.470 -0.000 0.000 0.222 231 S C 1.937 176.532 174.600 -0.009 0.000 1.031 231 S CA 1.770 59.939 58.200 -0.052 0.000 0.993 231 S CB -0.422 62.741 63.200 -0.062 0.000 0.859 231 S HN 0.581 nan 8.310 nan 0.000 0.453 232 F N 2.507 122.357 119.950 -0.167 0.000 2.171 232 F HA 0.096 4.623 4.527 -0.000 0.000 0.300 232 F C 2.248 177.921 175.800 -0.212 0.000 1.090 232 F CA 1.163 59.039 58.000 -0.207 0.000 1.293 232 F CB -0.946 37.869 39.000 -0.308 0.000 1.013 232 F HN 0.260 nan 8.300 nan 0.000 0.486 233 A N -1.008 121.641 122.820 -0.284 0.000 1.972 233 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 233 A C 2.363 179.757 177.584 -0.316 0.000 1.169 233 A CA 1.936 53.756 52.037 -0.362 0.000 0.635 233 A CB -1.216 17.672 19.000 -0.185 0.000 0.810 233 A HN 0.488 nan 8.150 nan 0.000 0.446 234 S N -0.832 114.729 115.700 -0.232 0.000 2.387 234 S HA 0.192 4.662 4.470 -0.000 0.000 0.221 234 S C 2.140 176.632 174.600 -0.179 0.000 1.041 234 S CA 1.130 59.203 58.200 -0.212 0.000 0.959 234 S CB -0.414 62.699 63.200 -0.144 0.000 0.843 234 S HN 0.762 nan 8.310 nan 0.000 0.488 235 A N 0.498 123.228 122.820 -0.149 0.000 2.014 235 A HA 0.491 4.811 4.320 -0.000 0.000 0.218 235 A C 1.468 178.960 177.584 -0.154 0.000 1.163 235 A CA 1.081 53.054 52.037 -0.107 0.000 0.652 235 A CB -1.447 17.517 19.000 -0.060 0.000 0.808 235 A HN 1.550 nan 8.150 nan 0.000 0.449 236 G N -1.479 107.126 108.800 -0.325 0.000 2.781 236 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.683 236 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.683 236 G C -0.202 174.519 174.900 -0.298 0.000 1.390 236 G CA -0.287 44.585 45.100 -0.380 0.000 0.850 236 G HN 0.801 nan 8.290 nan 0.000 0.557 237 S N 0.827 116.390 115.700 -0.229 0.000 2.481 237 S HA 0.575 5.045 4.470 -0.000 0.000 0.276 237 S C 1.114 175.817 174.600 0.172 0.000 1.247 237 S CA 0.433 58.659 58.200 0.044 0.000 1.053 237 S CB 1.075 64.338 63.200 0.105 0.000 0.925 237 S HN 1.422 nan 8.310 nan 0.000 0.491 238 G N 1.275 110.285 108.800 0.350 0.000 2.671 238 G HA2 0.435 4.395 3.960 -0.000 0.000 0.275 238 G HA3 0.435 4.395 3.960 -0.000 0.000 0.275 238 G C 0.826 175.964 174.900 0.397 0.000 1.368 238 G CA -0.735 44.601 45.100 0.393 0.000 1.044 238 G HN 0.590 nan 8.290 nan 0.000 0.543 239 L N -0.419 121.028 121.223 0.373 0.000 1.997 239 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 239 L C 2.526 179.530 176.870 0.223 0.000 1.074 239 L CA 3.074 58.056 54.840 0.238 0.000 0.763 239 L CB -1.125 41.036 42.059 0.170 0.000 0.890 239 L HN 0.797 nan 8.230 nan 0.000 0.434 240 H N -1.490 117.723 119.070 0.237 0.000 2.289 240 H HA -0.238 4.318 4.556 -0.000 0.000 0.296 240 H C 2.248 177.567 175.328 -0.015 0.000 1.091 240 H CA 2.541 58.635 56.048 0.076 0.000 1.274 240 H CB -0.242 29.555 29.762 0.059 0.000 1.364 240 H HN 0.597 nan 8.280 nan 0.000 0.490 241 H N -0.011 119.194 119.070 0.225 0.000 2.421 241 H HA -0.057 4.499 4.556 -0.000 0.000 0.298 241 H C 2.109 177.488 175.328 0.086 0.000 1.087 241 H CA 1.347 57.505 56.048 0.184 0.000 1.330 241 H CB 0.174 30.184 29.762 0.413 0.000 1.388 241 H HN 0.223 nan 8.280 nan 0.000 0.526 242 K N 0.557 121.071 120.400 0.189 0.000 2.057 242 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 242 K C 2.252 178.875 176.600 0.037 0.000 1.050 242 K CA 0.867 57.215 56.287 0.102 0.000 0.935 242 K CB -0.455 32.088 32.500 0.072 0.000 0.715 242 K HN 0.348 nan 8.250 nan 0.000 0.439 243 I N 0.666 121.195 120.570 -0.070 0.000 2.163 243 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 243 I C 2.383 178.367 176.117 -0.223 0.000 1.085 243 I CA 1.123 62.326 61.300 -0.161 0.000 1.347 243 I CB -0.346 37.507 38.000 -0.245 0.000 1.044 243 I HN 0.084 nan 8.210 nan 0.000 0.408 244 C N -0.410 118.673 119.300 -0.362 0.000 2.440 244 C HA -0.181 4.279 4.460 -0.000 0.000 0.278 244 C C 2.797 177.701 174.990 -0.144 0.000 1.295 244 C CA 0.600 59.356 59.018 -0.437 0.000 1.738 244 C CB -1.455 25.712 27.740 -0.955 0.000 1.987 244 C HN 0.540 nan 8.230 nan 0.000 0.492 245 H N 0.973 120.000 119.070 -0.071 0.000 2.352 245 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 245 H C 2.000 177.344 175.328 0.027 0.000 1.097 245 H CA 2.237 58.310 56.048 0.041 0.000 1.311 245 H CB -0.218 29.591 29.762 0.078 0.000 1.377 245 H HN 0.382 nan 8.280 nan 0.000 0.504 246 T N 1.455 116.071 114.554 0.104 0.000 2.770 246 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 246 T C 2.487 177.251 174.700 0.106 0.000 1.039 246 T CA 0.987 63.150 62.100 0.104 0.000 1.142 246 T CB -0.246 68.701 68.868 0.131 0.000 0.868 246 T HN 0.213 nan 8.240 nan 0.000 0.435 247 L N 0.639 121.858 121.223 -0.007 0.000 2.083 247 L HA -0.023 4.316 4.340 -0.000 0.000 0.209 247 L C 2.913 179.810 176.870 0.044 0.000 1.083 247 L CA 1.350 56.163 54.840 -0.046 0.000 0.752 247 L CB -0.780 41.078 42.059 -0.335 0.000 0.899 247 L HN 0.367 nan 8.230 nan 0.000 0.433 248 G N -0.818 107.973 108.800 -0.015 0.000 2.396 248 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 248 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 248 G C 1.561 176.434 174.900 -0.044 0.000 1.166 248 G CA 0.620 45.730 45.100 0.017 0.000 0.793 248 G HN 0.462 nan 8.290 nan 0.000 0.533 249 G N -0.119 108.599 108.800 -0.136 0.000 2.396 249 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.214 249 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.214 249 G C 1.746 176.565 174.900 -0.134 0.000 1.166 249 G CA 1.675 46.653 45.100 -0.204 0.000 0.793 249 G HN 0.371 nan 8.290 nan 0.000 0.533 250 T N 0.110 114.613 114.554 -0.084 0.000 3.010 250 T HA 0.161 4.511 4.350 -0.000 0.000 0.252 250 T C 1.432 175.885 174.700 -0.411 0.000 1.047 250 T CA 0.368 62.315 62.100 -0.255 0.000 1.140 250 T CB -0.053 68.634 68.868 -0.302 0.000 0.885 250 T HN 0.211 nan 8.240 nan 0.000 0.464 251 F N 1.129 121.090 119.950 0.019 0.000 2.682 251 F HA 0.323 4.850 4.527 -0.000 0.000 0.308 251 F C 1.635 177.468 175.800 0.056 0.000 1.093 251 F CA -0.079 57.965 58.000 0.074 0.000 1.244 251 F CB -1.056 38.043 39.000 0.165 0.000 1.052 251 F HN 0.219 nan 8.300 nan 0.000 0.573 252 N N 1.109 119.889 118.700 0.134 0.000 2.696 252 N HA -0.237 4.502 4.740 -0.000 0.000 0.249 252 N C 0.122 175.714 175.510 0.136 0.000 1.090 252 N CA 1.027 54.140 53.050 0.105 0.000 0.716 252 N CB -2.514 36.022 38.487 0.081 0.000 1.020 252 N HN 0.322 nan 8.380 nan 0.000 0.548 253 L N -0.727 120.574 121.223 0.131 0.000 2.436 253 L HA 0.425 4.765 4.340 -0.000 0.000 0.265 253 L C -1.463 175.438 176.870 0.051 0.000 1.168 253 L CA -1.689 53.208 54.840 0.094 0.000 0.815 253 L CB 0.506 42.582 42.059 0.028 0.000 1.109 253 L HN 0.202 nan 8.230 nan 0.000 0.462 254 P HA -0.024 nan 4.420 nan 0.000 0.267 254 P C 0.065 177.350 177.300 -0.026 0.000 1.209 254 P CA 0.153 63.240 63.100 -0.021 0.000 0.763 254 P CB 0.596 32.224 31.700 -0.121 0.000 0.816 255 H N 4.787 123.854 119.070 -0.006 0.000 2.257 255 H HA -0.228 4.328 4.556 -0.000 0.000 0.292 255 H C 1.944 177.319 175.328 0.078 0.000 1.075 255 H CA 3.040 59.127 56.048 0.065 0.000 1.212 255 H CB -0.473 29.333 29.762 0.073 0.000 1.354 255 H HN 0.462 nan 8.280 nan 0.000 0.497 256 A N -0.080 122.773 122.820 0.055 0.000 1.902 256 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 256 A C 2.316 179.848 177.584 -0.087 0.000 1.181 256 A CA 1.939 53.962 52.037 -0.024 0.000 0.623 256 A CB -0.579 18.441 19.000 0.035 0.000 0.818 256 A HN 0.593 nan 8.150 nan 0.000 0.443 257 Q N -0.677 119.010 119.800 -0.188 0.000 2.224 257 Q HA -0.042 4.298 4.340 -0.000 0.000 0.203 257 Q C 2.077 177.910 176.000 -0.278 0.000 0.970 257 Q CA 1.863 57.476 55.803 -0.316 0.000 0.865 257 Q CB -0.595 27.654 28.738 -0.814 0.000 0.922 257 Q HN 0.666 nan 8.270 nan 0.000 0.445 258 T N -0.438 113.959 114.554 -0.263 0.000 2.770 258 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 258 T C 1.356 175.944 174.700 -0.187 0.000 1.039 258 T CA 0.925 62.888 62.100 -0.228 0.000 1.142 258 T CB -0.229 68.480 68.868 -0.265 0.000 0.868 258 T HN 0.389 nan 8.240 nan 0.000 0.435 259 H N 1.091 120.026 119.070 -0.225 0.000 2.290 259 H HA -0.048 4.507 4.556 -0.000 0.000 0.298 259 H C 2.666 178.004 175.328 0.016 0.000 1.087 259 H CA 1.586 57.581 56.048 -0.088 0.000 1.291 259 H CB -0.426 29.222 29.762 -0.191 0.000 1.369 259 H HN 0.371 nan 8.280 nan 0.000 0.492 260 A N 0.482 123.348 122.820 0.076 0.000 1.892 260 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 260 A C 2.638 180.274 177.584 0.087 0.000 1.188 260 A CA 2.524 54.593 52.037 0.053 0.000 0.631 260 A CB -0.945 18.073 19.000 0.030 0.000 0.822 260 A HN 0.424 nan 8.150 nan 0.000 0.447 261 T N -0.803 113.807 114.554 0.094 0.000 2.851 261 T HA -0.037 4.313 4.350 -0.000 0.000 0.262 261 T C 1.859 176.694 174.700 0.225 0.000 1.043 261 T CA 1.349 63.546 62.100 0.161 0.000 1.140 261 T CB -0.325 68.641 68.868 0.164 0.000 0.872 261 T HN 0.148 nan 8.240 nan 0.000 0.446 262 V N 1.875 121.872 119.914 0.140 0.000 2.515 262 V HA -0.080 4.040 4.120 -0.000 0.000 0.250 262 V C 2.374 178.661 176.094 0.321 0.000 1.058 262 V CA 0.904 63.303 62.300 0.164 0.000 1.064 262 V CB -0.753 30.997 31.823 -0.122 0.000 0.675 262 V HN 0.295 nan 8.190 nan 0.000 0.461 263 L N 1.961 123.364 121.223 0.300 0.000 1.978 263 L HA -0.144 4.196 4.340 -0.000 0.000 0.218 263 L C 0.140 177.068 176.870 0.097 0.000 1.075 263 L CA 2.794 57.704 54.840 0.117 0.000 0.767 263 L CB -1.830 40.187 42.059 -0.070 0.000 0.890 263 L HN 0.285 nan 8.230 nan 0.000 0.434 264 P HA -0.195 nan 4.420 nan 0.000 0.220 264 P C 1.241 178.413 177.300 -0.213 0.000 1.148 264 P CA 1.689 64.698 63.100 -0.152 0.000 0.803 264 P CB -0.229 31.284 31.700 -0.312 0.000 0.782 265 Y N -0.229 120.118 120.300 0.078 0.000 2.220 265 Y HA -0.103 4.447 4.550 0.000 0.000 0.291 265 Y C 2.666 178.635 175.900 0.116 0.000 1.129 265 Y CA 0.742 58.887 58.100 0.075 0.000 1.161 265 Y CB -1.500 36.978 38.460 0.031 0.000 0.997 265 Y HN -0.273 nan 8.280 nan 0.000 0.522 266 V N -0.053 120.019 119.914 0.263 0.000 2.343 266 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 266 V C 2.318 178.561 176.094 0.248 0.000 1.051 266 V CA 1.566 64.017 62.300 0.252 0.000 1.036 266 V CB -0.835 31.188 31.823 0.333 0.000 0.654 266 V HN 0.341 nan 8.190 nan 0.000 0.451 267 L N 1.143 122.530 121.223 0.272 0.000 2.012 267 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 267 L C 2.416 179.363 176.870 0.127 0.000 1.073 267 L CA 2.503 57.521 54.840 0.296 0.000 0.748 267 L CB -1.080 41.129 42.059 0.250 0.000 0.891 267 L HN 0.218 nan 8.230 nan 0.000 0.431 268 A N -1.224 121.650 122.820 0.089 0.000 1.930 268 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 268 A C 2.269 179.887 177.584 0.057 0.000 1.175 268 A CA 1.601 53.667 52.037 0.049 0.000 0.627 268 A CB -1.127 17.890 19.000 0.029 0.000 0.815 268 A HN 0.544 nan 8.150 nan 0.000 0.443 269 F N 1.184 121.111 119.950 -0.039 0.000 2.102 269 F HA -0.174 4.353 4.527 0.000 0.000 0.298 269 F C 1.875 177.576 175.800 -0.166 0.000 1.105 269 F CA 2.153 60.111 58.000 -0.070 0.000 1.239 269 F CB -0.065 38.907 39.000 -0.046 0.000 0.991 269 F HN 0.200 nan 8.300 nan 0.000 0.474 270 N N 0.195 118.771 118.700 -0.205 0.000 2.405 270 N HA 0.091 4.831 4.740 -0.000 0.000 0.175 270 N C 1.860 177.131 175.510 -0.398 0.000 1.051 270 N CA 0.866 53.606 53.050 -0.517 0.000 0.899 270 N CB -0.358 37.439 38.487 -1.149 0.000 1.000 270 N HN 0.367 nan 8.380 nan 0.000 0.451 271 A N 0.783 123.479 122.820 -0.207 0.000 1.892 271 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 271 A C 2.322 179.872 177.584 -0.056 0.000 1.188 271 A CA 2.082 54.093 52.037 -0.043 0.000 0.631 271 A CB -1.316 17.701 19.000 0.028 0.000 0.822 271 A HN 0.318 nan 8.150 nan 0.000 0.447 272 G N -0.837 107.902 108.800 -0.101 0.000 2.469 272 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 272 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 272 G C 1.112 175.959 174.900 -0.088 0.000 1.136 272 G CA 1.238 46.285 45.100 -0.088 0.000 0.759 272 G HN 0.547 nan 8.290 nan 0.000 0.562 273 D N 0.214 120.534 120.400 -0.133 0.000 2.350 273 D HA 0.241 4.881 4.640 -0.000 0.000 0.213 273 D C 1.251 177.519 176.300 -0.054 0.000 1.031 273 D CA 0.449 54.384 54.000 -0.108 0.000 0.861 273 D CB 0.524 41.227 40.800 -0.161 0.000 0.926 273 D HN 0.287 nan 8.370 nan 0.000 0.520 274 A N 1.834 124.640 122.820 -0.024 0.000 3.218 274 A HA 0.308 4.628 4.320 -0.000 0.000 0.321 274 A C -1.603 176.048 177.584 0.111 0.000 1.012 274 A CA -0.923 51.166 52.037 0.088 0.000 0.948 274 A CB 0.734 19.867 19.000 0.221 0.000 1.050 274 A HN -0.126 nan 8.150 nan 0.000 0.492 275 P HA -0.200 nan 4.420 nan 0.000 0.218 275 P C 0.988 178.328 177.300 0.067 0.000 1.148 275 P CA 1.323 64.457 63.100 0.055 0.000 0.822 275 P CB 0.391 32.109 31.700 0.030 0.000 0.784 276 E N 0.130 120.370 120.200 0.068 0.000 2.046 276 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 276 E C 2.310 178.950 176.600 0.066 0.000 0.982 276 E CA 1.071 57.504 56.400 0.055 0.000 0.800 276 E CB -0.533 29.193 29.700 0.043 0.000 0.756 276 E HN 0.159 nan 8.360 nan 0.000 0.449 277 A N 1.830 124.716 122.820 0.109 0.000 1.908 277 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 277 A C 2.161 179.822 177.584 0.128 0.000 1.181 277 A CA 1.431 53.538 52.037 0.117 0.000 0.627 277 A CB -0.400 18.746 19.000 0.243 0.000 0.818 277 A HN 0.139 nan 8.150 nan 0.000 0.445 278 E N 0.305 120.607 120.200 0.169 0.000 2.051 278 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 278 E C 2.240 178.902 176.600 0.104 0.000 0.991 278 E CA 1.242 57.736 56.400 0.156 0.000 0.799 278 E CB -0.250 29.528 29.700 0.130 0.000 0.748 278 E HN 0.636 nan 8.360 nan 0.000 0.449 279 R N -0.009 120.535 120.500 0.073 0.000 2.092 279 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 279 R C 2.711 179.035 176.300 0.039 0.000 1.119 279 R CA 1.151 57.282 56.100 0.052 0.000 0.970 279 R CB -0.292 30.030 30.300 0.036 0.000 0.864 279 R HN 0.094 nan 8.270 nan 0.000 0.440 280 R N 0.770 121.285 120.500 0.025 0.000 2.081 280 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 280 R C 2.128 178.416 176.300 -0.019 0.000 1.131 280 R CA 1.505 57.600 56.100 -0.008 0.000 0.960 280 R CB -0.204 30.078 30.300 -0.030 0.000 0.856 280 R HN 0.192 nan 8.270 nan 0.000 0.436 281 A N 0.915 123.739 122.820 0.007 0.000 1.902 281 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 281 A C 2.385 180.047 177.584 0.129 0.000 1.181 281 A CA 1.725 53.769 52.037 0.012 0.000 0.623 281 A CB -0.834 18.231 19.000 0.108 0.000 0.818 281 A HN 0.549 nan 8.150 nan 0.000 0.443 282 A N 0.012 122.933 122.820 0.168 0.000 1.873 282 A HA 0.048 4.367 4.320 -0.000 0.000 0.218 282 A C 2.551 180.214 177.584 0.132 0.000 1.193 282 A CA 2.586 54.733 52.037 0.184 0.000 0.629 282 A CB -1.215 17.848 19.000 0.104 0.000 0.826 282 A HN 1.191 nan 8.150 nan 0.000 0.447 283 A N -0.437 122.418 122.820 0.059 0.000 1.940 283 A HA 0.139 4.459 4.320 -0.000 0.000 0.219 283 A C 2.475 180.057 177.584 -0.003 0.000 1.176 283 A CA 2.197 54.248 52.037 0.024 0.000 0.631 283 A CB -0.953 18.048 19.000 0.002 0.000 0.814 283 A HN 1.149 nan 8.150 nan 0.000 0.446 284 A N -1.506 121.278 122.820 -0.061 0.000 1.969 284 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 284 A C 1.835 179.311 177.584 -0.179 0.000 1.169 284 A CA 1.319 53.257 52.037 -0.165 0.000 0.635 284 A CB -0.617 18.207 19.000 -0.293 0.000 0.810 284 A HN 0.456 nan 8.150 nan 0.000 0.445 285 F N -0.670 119.266 119.950 -0.023 0.000 2.456 285 F HA 0.266 4.793 4.527 -0.000 0.000 0.298 285 F C 1.976 177.765 175.800 -0.018 0.000 1.104 285 F CA 0.815 58.802 58.000 -0.022 0.000 1.435 285 F CB -0.207 38.780 39.000 -0.022 0.000 1.078 285 F HN 0.375 nan 8.300 nan 0.000 0.546 286 G N 0.918 109.808 108.800 0.150 0.000 2.149 286 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.235 286 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.235 286 G C 0.141 175.089 174.900 0.079 0.000 1.018 286 G CA 0.307 45.458 45.100 0.084 0.000 0.728 286 G HN 0.517 nan 8.290 nan 0.000 0.508 287 T N -3.527 111.087 114.554 0.099 0.000 2.916 287 T HA 0.646 4.996 4.350 -0.000 0.000 0.292 287 T C 0.536 175.265 174.700 0.048 0.000 1.064 287 T CA 0.032 62.164 62.100 0.054 0.000 1.011 287 T CB 2.028 70.910 68.868 0.024 0.000 1.152 287 T HN -0.184 nan 8.240 nan 0.000 0.510 288 D N 1.268 121.682 120.400 0.024 0.000 2.178 288 D HA 0.074 4.714 4.640 -0.000 0.000 0.202 288 D C 1.258 177.574 176.300 0.026 0.000 0.974 288 D CA 1.478 55.491 54.000 0.022 0.000 0.841 288 D CB -0.062 40.744 40.800 0.010 0.000 0.953 288 D HN 0.851 nan 8.370 nan 0.000 0.478 289 T N -3.863 110.702 114.554 0.019 0.000 2.916 289 T HA 0.699 5.049 4.350 -0.000 0.000 0.292 289 T C 0.902 175.620 174.700 0.029 0.000 1.055 289 T CA -0.402 61.711 62.100 0.023 0.000 1.009 289 T CB 2.200 71.067 68.868 -0.001 0.000 1.118 289 T HN -0.146 nan 8.240 nan 0.000 0.497 290 A N 0.927 123.786 122.820 0.066 0.000 1.930 290 A HA 0.160 4.479 4.320 -0.000 0.000 0.215 290 A C 2.045 179.580 177.584 -0.082 0.000 1.176 290 A CA 0.984 53.087 52.037 0.112 0.000 0.632 290 A CB -0.891 18.233 19.000 0.207 0.000 0.819 290 A HN 0.788 nan 8.150 nan 0.000 0.445 291 L N 0.278 121.466 121.223 -0.059 0.000 2.083 291 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 291 L C 2.248 179.003 176.870 -0.192 0.000 1.083 291 L CA 2.516 57.288 54.840 -0.114 0.000 0.752 291 L CB -0.554 41.466 42.059 -0.065 0.000 0.899 291 L HN 0.610 nan 8.230 nan 0.000 0.433 292 E N -0.807 119.298 120.200 -0.159 0.000 2.038 292 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 292 E C 2.084 178.513 176.600 -0.285 0.000 1.000 292 E CA 1.262 57.562 56.400 -0.166 0.000 0.803 292 E CB -0.507 29.134 29.700 -0.099 0.000 0.750 292 E HN 0.594 nan 8.360 nan 0.000 0.448 293 G N 1.652 110.199 108.800 -0.421 0.000 2.491 293 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 293 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 293 G C 1.523 175.719 174.900 -1.174 0.000 1.180 293 G CA 1.100 45.704 45.100 -0.827 0.000 0.774 293 G HN 0.324 nan 8.290 nan 0.000 0.562 294 L N 0.202 120.692 121.223 -1.222 0.000 2.017 294 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 294 L C 2.877 179.548 176.870 -0.331 0.000 1.073 294 L CA 1.943 56.373 54.840 -0.683 0.000 0.745 294 L CB -0.601 41.248 42.059 -0.350 0.000 0.894 294 L HN 0.163 nan 8.230 nan 0.000 0.432 295 Q N -0.364 119.272 119.800 -0.274 0.000 2.084 295 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 295 Q C 2.422 178.341 176.000 -0.134 0.000 0.978 295 Q CA 1.819 57.521 55.803 -0.169 0.000 0.844 295 Q CB -0.502 28.150 28.738 -0.143 0.000 0.898 295 Q HN 0.565 nan 8.270 nan 0.000 0.426 296 R N 0.389 120.795 120.500 -0.156 0.000 2.081 296 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 296 R C 2.309 178.564 176.300 -0.075 0.000 1.131 296 R CA 1.051 57.089 56.100 -0.102 0.000 0.960 296 R CB -0.265 29.974 30.300 -0.101 0.000 0.856 296 R HN 0.202 nan 8.270 nan 0.000 0.436 297 L N 1.294 122.459 121.223 -0.097 0.000 2.017 297 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 297 L C 2.243 179.099 176.870 -0.023 0.000 1.073 297 L CA 1.751 56.573 54.840 -0.030 0.000 0.745 297 L CB -0.444 41.626 42.059 0.018 0.000 0.894 297 L HN 0.093 nan 8.230 nan 0.000 0.432 298 R N -0.652 119.820 120.500 -0.045 0.000 2.083 298 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 298 R C 2.348 178.639 176.300 -0.014 0.000 1.137 298 R CA 1.949 58.034 56.100 -0.025 0.000 0.951 298 R CB -0.810 29.467 30.300 -0.040 0.000 0.851 298 R HN 0.452 nan 8.270 nan 0.000 0.434 299 L N 0.975 122.183 121.223 -0.026 0.000 1.994 299 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 299 L C 2.364 179.231 176.870 -0.005 0.000 1.071 299 L CA 2.119 56.950 54.840 -0.015 0.000 0.745 299 L CB -0.365 41.679 42.059 -0.024 0.000 0.892 299 L HN 0.227 nan 8.230 nan 0.000 0.431 300 S N -1.862 113.834 115.700 -0.007 0.000 2.469 300 S HA -0.090 4.380 4.470 -0.000 0.000 0.238 300 S C 1.433 176.039 174.600 0.010 0.000 0.998 300 S CA 1.073 59.274 58.200 0.002 0.000 0.957 300 S CB -0.261 62.940 63.200 0.002 0.000 0.764 300 S HN 0.284 nan 8.310 nan 0.000 0.514 301 V N 1.752 121.673 119.914 0.012 0.000 3.528 301 V HA 0.276 4.396 4.120 -0.000 0.000 0.294 301 V C 0.574 176.684 176.094 0.027 0.000 1.404 301 V CA 0.165 62.477 62.300 0.020 0.000 1.065 301 V CB -0.924 30.911 31.823 0.020 0.000 0.904 301 V HN 0.614 nan 8.190 nan 0.000 0.435 302 N N 1.539 120.253 118.700 0.023 0.000 2.714 302 N HA -0.202 4.538 4.740 -0.000 0.000 0.252 302 N C 0.103 175.638 175.510 0.042 0.000 1.014 302 N CA 0.789 53.857 53.050 0.030 0.000 0.735 302 N CB -0.806 37.700 38.487 0.032 0.000 0.924 302 N HN 0.647 nan 8.380 nan 0.000 0.540 303 A N 0.417 123.260 122.820 0.039 0.000 2.448 303 A HA 0.462 4.781 4.320 -0.000 0.000 0.239 303 A C -1.650 175.981 177.584 0.077 0.000 1.080 303 A CA -0.616 51.452 52.037 0.052 0.000 0.779 303 A CB -0.019 19.003 19.000 0.037 0.000 1.026 303 A HN 0.359 nan 8.150 nan 0.000 0.499 304 P HA 0.350 nan 4.420 nan 0.000 0.266 304 P C 0.551 177.942 177.300 0.152 0.000 1.195 304 P CA 0.711 63.915 63.100 0.173 0.000 0.768 304 P CB 0.617 32.459 31.700 0.235 0.000 0.838 305 K N 1.970 122.455 120.400 0.142 0.000 2.435 305 K HA 0.216 4.536 4.320 -0.000 0.000 0.199 305 K C 0.867 177.550 176.600 0.138 0.000 1.153 305 K CA 0.565 56.929 56.287 0.128 0.000 0.974 305 K CB 0.293 32.841 32.500 0.080 0.000 0.997 305 K HN 0.437 nan 8.250 nan 0.000 0.547 306 R N -0.290 120.267 120.500 0.095 0.000 2.564 306 R HA 0.496 4.836 4.340 -0.000 0.000 0.284 306 R C 0.224 176.545 176.300 0.034 0.000 1.031 306 R CA -0.529 55.592 56.100 0.036 0.000 0.904 306 R CB 1.702 31.982 30.300 -0.032 0.000 1.199 306 R HN 0.068 nan 8.270 nan 0.000 0.443 307 L N 0.979 122.249 121.223 0.078 0.000 2.291 307 L HA -0.116 4.224 4.340 -0.000 0.000 0.214 307 L C 2.122 179.063 176.870 0.117 0.000 1.120 307 L CA 1.296 56.236 54.840 0.167 0.000 0.799 307 L CB -0.194 41.907 42.059 0.070 0.000 0.925 307 L HN 0.725 nan 8.230 nan 0.000 0.446 308 S N -1.314 114.403 115.700 0.029 0.000 2.442 308 S HA -0.167 4.303 4.470 -0.000 0.000 0.236 308 S C 1.310 175.838 174.600 -0.120 0.000 1.007 308 S CA 1.089 59.280 58.200 -0.015 0.000 0.965 308 S CB -0.332 62.846 63.200 -0.036 0.000 0.773 308 S HN 0.375 nan 8.310 nan 0.000 0.504 309 D N 0.412 120.622 120.400 -0.316 0.000 2.363 309 D HA 0.052 4.692 4.640 -0.000 0.000 0.220 309 D C 0.068 175.962 176.300 -0.675 0.000 0.994 309 D CA 0.675 54.357 54.000 -0.530 0.000 0.890 309 D CB -0.166 40.210 40.800 -0.707 0.000 0.906 309 D HN 0.633 nan 8.370 nan 0.000 0.530 310 Y N -1.038 119.295 120.300 0.055 0.000 2.660 310 Y HA 0.424 4.974 4.550 -0.000 0.000 0.254 310 Y C 1.784 177.737 175.900 0.089 0.000 1.176 310 Y CA -0.330 57.808 58.100 0.062 0.000 1.195 310 Y CB 0.733 39.222 38.460 0.048 0.000 1.190 310 Y HN -0.030 nan 8.280 nan 0.000 0.535 311 G N -0.074 108.805 108.800 0.131 0.000 2.213 311 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.236 311 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.236 311 G C 0.114 175.110 174.900 0.160 0.000 0.991 311 G CA -0.327 44.850 45.100 0.129 0.000 0.629 311 G HN 0.227 nan 8.290 nan 0.000 0.517 312 F N 3.020 122.980 119.950 0.017 0.000 2.578 312 F HA 0.525 5.052 4.527 -0.000 0.000 0.376 312 F C 0.718 176.479 175.800 -0.065 0.000 1.085 312 F CA -0.031 57.940 58.000 -0.049 0.000 1.260 312 F CB 0.505 39.440 39.000 -0.108 0.000 1.095 312 F HN 0.305 nan 8.300 nan 0.000 0.573 313 E N 3.413 123.240 120.200 -0.621 0.000 2.263 313 E HA 0.536 4.886 4.350 -0.000 0.000 0.264 313 E C 0.446 176.648 176.600 -0.663 0.000 0.923 313 E CA -0.510 55.614 56.400 -0.460 0.000 0.802 313 E CB 1.612 31.159 29.700 -0.255 0.000 1.228 313 E HN 0.660 nan 8.360 nan 0.000 0.417 314 A N 1.171 123.773 122.820 -0.362 0.000 1.978 314 A HA -0.219 4.100 4.320 -0.000 0.000 0.220 314 A C 2.083 179.506 177.584 -0.268 0.000 1.170 314 A CA 2.225 54.093 52.037 -0.282 0.000 0.636 314 A CB -0.856 18.052 19.000 -0.153 0.000 0.810 314 A HN 0.596 nan 8.150 nan 0.000 0.448 315 S N -0.797 114.763 115.700 -0.233 0.000 2.442 315 S HA 0.046 4.516 4.470 -0.000 0.000 0.236 315 S C 1.676 176.187 174.600 -0.149 0.000 1.007 315 S CA 1.170 59.280 58.200 -0.150 0.000 0.965 315 S CB -0.693 62.446 63.200 -0.102 0.000 0.773 315 S HN 0.698 nan 8.310 nan 0.000 0.504 316 G N 0.641 109.244 108.800 -0.329 0.000 3.042 316 G HA2 0.299 4.259 3.960 -0.000 0.000 0.212 316 G HA3 0.299 4.259 3.960 -0.000 0.000 0.212 316 G C 1.143 175.920 174.900 -0.205 0.000 1.166 316 G CA -0.019 44.940 45.100 -0.235 0.000 0.767 316 G HN 0.558 nan 8.290 nan 0.000 0.546 317 I N 1.026 121.467 120.570 -0.215 0.000 2.353 317 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 317 I C 3.155 179.297 176.117 0.041 0.000 1.119 317 I CA 0.777 62.064 61.300 -0.021 0.000 1.417 317 I CB -0.078 37.896 38.000 -0.043 0.000 1.078 317 I HN 0.227 nan 8.210 nan 0.000 0.421 318 A N 0.795 123.634 122.820 0.031 0.000 1.865 318 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 318 A C 2.328 179.971 177.584 0.099 0.000 1.191 318 A CA 2.137 54.203 52.037 0.050 0.000 0.623 318 A CB -0.720 18.299 19.000 0.033 0.000 0.826 318 A HN 0.491 nan 8.150 nan 0.000 0.444 319 E N -0.231 120.068 120.200 0.165 0.000 2.077 319 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 319 E C 2.132 178.914 176.600 0.303 0.000 0.989 319 E CA 1.029 57.566 56.400 0.227 0.000 0.800 319 E CB -0.287 29.579 29.700 0.277 0.000 0.746 319 E HN 0.519 nan 8.360 nan 0.000 0.452 320 A N 0.668 123.712 122.820 0.374 0.000 1.873 320 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 320 A C 2.444 180.109 177.584 0.136 0.000 1.193 320 A CA 1.833 54.038 52.037 0.279 0.000 0.629 320 A CB -0.956 18.087 19.000 0.071 0.000 0.826 320 A HN 0.237 nan 8.150 nan 0.000 0.447 321 V N 0.572 120.537 119.914 0.084 0.000 2.287 321 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 321 V C 2.418 178.543 176.094 0.052 0.000 1.053 321 V CA 2.495 64.818 62.300 0.039 0.000 1.027 321 V CB -0.895 30.941 31.823 0.022 0.000 0.646 321 V HN 0.688 nan 8.190 nan 0.000 0.447 322 D N 0.116 120.558 120.400 0.071 0.000 2.116 322 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 322 D C 1.995 178.332 176.300 0.062 0.000 0.998 322 D CA 1.676 55.712 54.000 0.061 0.000 0.836 322 D CB -0.155 40.684 40.800 0.065 0.000 0.951 322 D HN 0.251 nan 8.370 nan 0.000 0.449 323 V N -0.200 119.765 119.914 0.086 0.000 2.453 323 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 323 V C 2.488 178.626 176.094 0.072 0.000 1.048 323 V CA 1.983 64.332 62.300 0.081 0.000 1.049 323 V CB -0.611 31.276 31.823 0.107 0.000 0.672 323 V HN 0.258 nan 8.190 nan 0.000 0.457 324 T N 0.198 114.794 114.554 0.069 0.000 2.896 324 T HA -0.057 4.293 4.350 -0.000 0.000 0.263 324 T C 1.901 176.616 174.700 0.026 0.000 1.050 324 T CA 0.826 62.953 62.100 0.046 0.000 1.140 324 T CB -0.244 68.638 68.868 0.022 0.000 0.877 324 T HN 0.181 nan 8.240 nan 0.000 0.457 325 L N 2.403 123.640 121.223 0.022 0.000 2.021 325 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 325 L C 2.529 179.411 176.870 0.020 0.000 1.074 325 L CA 2.001 56.850 54.840 0.016 0.000 0.760 325 L CB -0.769 41.301 42.059 0.019 0.000 0.889 325 L HN 0.514 nan 8.230 nan 0.000 0.433 326 E N -1.436 118.777 120.200 0.022 0.000 2.268 326 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 326 E C 1.850 178.458 176.600 0.012 0.000 0.995 326 E CA 1.011 57.422 56.400 0.018 0.000 0.836 326 E CB -0.319 29.391 29.700 0.017 0.000 0.763 326 E HN 0.485 nan 8.360 nan 0.000 0.491 327 K N 0.980 121.388 120.400 0.012 0.000 2.296 327 K HA 0.065 4.385 4.320 -0.000 0.000 0.200 327 K C 0.386 176.995 176.600 0.014 0.000 1.048 327 K CA 0.294 56.581 56.287 -0.000 0.000 0.966 327 K CB 0.268 32.764 32.500 -0.007 0.000 0.754 327 K HN -0.026 nan 8.250 nan 0.000 0.466 328 V N 3.995 123.925 119.914 0.026 0.000 2.599 328 V HA 0.006 4.126 4.120 -0.000 0.000 0.300 328 V C -2.116 174.007 176.094 0.049 0.000 1.034 328 V CA -1.258 61.069 62.300 0.045 0.000 1.115 328 V CB 0.150 31.997 31.823 0.040 0.000 0.934 328 V HN 0.109 nan 8.190 nan 0.000 0.485 329 P HA 0.150 nan 4.420 nan 0.000 0.268 329 P C 0.606 177.941 177.300 0.058 0.000 1.204 329 P CA 0.024 63.161 63.100 0.062 0.000 0.768 329 P CB 0.795 32.548 31.700 0.088 0.000 0.842 330 A N 3.783 126.630 122.820 0.044 0.000 1.986 330 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 330 A C 1.457 179.069 177.584 0.046 0.000 1.171 330 A CA 1.912 53.973 52.037 0.039 0.000 0.640 330 A CB -1.088 17.929 19.000 0.029 0.000 0.811 330 A HN 0.715 nan 8.150 nan 0.000 0.451 331 N N 0.117 118.850 118.700 0.056 0.000 2.322 331 N HA 0.015 4.755 4.740 -0.000 0.000 0.216 331 N C -0.196 175.363 175.510 0.081 0.000 1.144 331 N CA -0.065 53.023 53.050 0.064 0.000 0.830 331 N CB -1.178 37.350 38.487 0.068 0.000 1.034 331 N HN 0.434 nan 8.380 nan 0.000 0.484 332 N N 1.520 120.268 118.700 0.079 0.000 2.454 332 N HA 0.084 4.824 4.740 -0.000 0.000 0.260 332 N C -1.460 174.054 175.510 0.008 0.000 1.218 332 N CA -1.147 51.943 53.050 0.066 0.000 0.904 332 N CB 0.952 39.482 38.487 0.072 0.000 1.065 332 N HN -0.076 nan 8.380 nan 0.000 0.462 333 P HA -0.194 nan 4.420 nan 0.000 0.216 333 P C -0.319 176.918 177.300 -0.106 0.000 1.153 333 P CA 1.333 64.388 63.100 -0.075 0.000 0.858 333 P CB 0.171 31.783 31.700 -0.148 0.000 0.789 334 R N -0.238 120.172 120.500 -0.149 0.000 2.338 334 R HA 0.364 4.704 4.340 -0.000 0.000 0.317 334 R C -2.644 173.636 176.300 -0.033 0.000 0.968 334 R CA -2.473 53.517 56.100 -0.182 0.000 0.849 334 R CB 0.904 30.910 30.300 -0.489 0.000 1.128 334 R HN -0.126 nan 8.270 nan 0.000 0.448 335 P HA -0.051 nan 4.420 nan 0.000 0.262 335 P C -0.869 176.505 177.300 0.124 0.000 1.199 335 P CA -0.001 63.124 63.100 0.042 0.000 0.763 335 P CB 0.662 32.372 31.700 0.016 0.000 0.790 336 V N 4.468 124.469 119.914 0.147 0.000 2.498 336 V HA 0.417 4.537 4.120 -0.000 0.000 0.279 336 V C 0.817 176.968 176.094 0.096 0.000 1.048 336 V CA 0.030 62.432 62.300 0.171 0.000 0.967 336 V CB 1.087 32.967 31.823 0.095 0.000 0.988 336 V HN 0.662 nan 8.190 nan 0.000 0.473 337 T N 1.392 116.002 114.554 0.093 0.000 2.916 337 T HA 0.444 4.794 4.350 -0.000 0.000 0.292 337 T C 0.813 175.534 174.700 0.034 0.000 1.064 337 T CA -0.771 61.362 62.100 0.056 0.000 1.011 337 T CB 1.970 70.872 68.868 0.056 0.000 1.152 337 T HN 0.511 nan 8.240 nan 0.000 0.510 338 R N 0.372 120.887 120.500 0.025 0.000 2.103 338 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 338 R C 1.632 177.940 176.300 0.014 0.000 1.142 338 R CA 2.203 58.312 56.100 0.016 0.000 0.960 338 R CB -0.330 29.980 30.300 0.017 0.000 0.858 338 R HN 0.779 nan 8.270 nan 0.000 0.439 339 E N 0.379 120.594 120.200 0.024 0.000 2.072 339 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 339 E C 1.562 178.183 176.600 0.036 0.000 0.982 339 E CA 1.598 58.013 56.400 0.025 0.000 0.803 339 E CB -0.193 29.524 29.700 0.027 0.000 0.755 339 E HN 0.616 nan 8.360 nan 0.000 0.453 340 N N 0.237 118.977 118.700 0.066 0.000 2.457 340 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 340 N C 1.492 177.018 175.510 0.027 0.000 1.050 340 N CA 0.497 53.621 53.050 0.123 0.000 0.906 340 N CB -0.188 38.452 38.487 0.255 0.000 0.968 340 N HN 0.155 nan 8.380 nan 0.000 0.445 341 L N 0.085 121.278 121.223 -0.050 0.000 2.209 341 L HA 0.232 4.572 4.340 -0.000 0.000 0.207 341 L C 1.847 178.656 176.870 -0.101 0.000 1.094 341 L CA 1.117 55.862 54.840 -0.158 0.000 0.790 341 L CB -0.802 41.183 42.059 -0.124 0.000 0.932 341 L HN 0.085 nan 8.230 nan 0.000 0.447 342 S N -0.313 115.361 115.700 -0.044 0.000 2.368 342 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 342 S C 2.065 176.644 174.600 -0.035 0.000 1.030 342 S CA 1.344 59.526 58.200 -0.030 0.000 0.999 342 S CB -0.305 62.888 63.200 -0.011 0.000 0.844 342 S HN 0.392 nan 8.310 nan 0.000 0.459 343 R N 1.560 122.049 120.500 -0.018 0.000 2.115 343 R HA 0.124 4.464 4.340 -0.000 0.000 0.230 343 R C 2.086 178.370 176.300 -0.027 0.000 1.111 343 R CA 0.981 57.078 56.100 -0.005 0.000 0.976 343 R CB -0.786 29.537 30.300 0.037 0.000 0.870 343 R HN 0.470 nan 8.270 nan 0.000 0.445 344 L N -0.230 120.957 121.223 -0.060 0.000 1.994 344 L HA -0.112 4.227 4.340 -0.000 0.000 0.208 344 L C 1.909 178.674 176.870 -0.176 0.000 1.071 344 L CA 1.509 56.288 54.840 -0.102 0.000 0.745 344 L CB -0.234 41.682 42.059 -0.239 0.000 0.892 344 L HN 0.272 nan 8.230 nan 0.000 0.431 345 L N -0.402 120.731 121.223 -0.151 0.000 2.131 345 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 345 L C 2.518 179.328 176.870 -0.101 0.000 1.092 345 L CA 1.258 56.018 54.840 -0.133 0.000 0.759 345 L CB -0.538 41.490 42.059 -0.052 0.000 0.903 345 L HN 0.364 nan 8.230 nan 0.000 0.435 346 E N 0.085 120.233 120.200 -0.087 0.000 2.077 346 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 346 E C 2.296 178.815 176.600 -0.134 0.000 0.989 346 E CA 1.170 57.522 56.400 -0.080 0.000 0.800 346 E CB -0.097 29.571 29.700 -0.053 0.000 0.746 346 E HN 0.513 nan 8.360 nan 0.000 0.452 347 A N 1.290 123.989 122.820 -0.202 0.000 1.898 347 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 347 A C 2.343 179.500 177.584 -0.712 0.000 1.181 347 A CA 1.497 53.356 52.037 -0.297 0.000 0.620 347 A CB -0.452 18.455 19.000 -0.156 0.000 0.819 347 A HN 0.282 nan 8.150 nan 0.000 0.442 348 A N -0.607 121.637 122.820 -0.960 0.000 1.968 348 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 348 A C 2.082 179.488 177.584 -0.296 0.000 1.169 348 A CA 1.501 53.010 52.037 -0.880 0.000 0.638 348 A CB -0.518 18.126 19.000 -0.594 0.000 0.812 348 A HN 0.665 nan 8.150 nan 0.000 0.446 349 L N 0.236 121.362 121.223 -0.162 0.000 2.017 349 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 349 L C 1.270 178.122 176.870 -0.029 0.000 1.073 349 L CA 2.528 57.371 54.840 0.006 0.000 0.745 349 L CB -0.545 41.545 42.059 0.051 0.000 0.894 349 L HN 0.445 nan 8.230 nan 0.000 0.432 350 N N -0.789 117.872 118.700 -0.064 0.000 2.205 350 N HA 0.302 5.042 4.740 -0.000 0.000 0.201 350 N C 0.499 176.005 175.510 -0.006 0.000 1.128 350 N CA 0.547 53.576 53.050 -0.035 0.000 0.867 350 N CB 0.661 39.128 38.487 -0.033 0.000 0.996 350 N HN 0.416 nan 8.380 nan 0.000 0.503 351 G N 1.464 110.265 108.800 0.001 0.000 2.289 351 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.280 351 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.280 351 G C -0.358 174.637 174.900 0.160 0.000 1.089 351 G CA -0.121 45.053 45.100 0.123 0.000 0.939 351 G HN 0.352 nan 8.290 nan 0.000 0.499 352 E N -0.186 120.112 120.200 0.164 0.000 2.391 352 E HA 0.246 4.596 4.350 -0.000 0.000 0.255 352 E C 0.263 177.004 176.600 0.236 0.000 1.187 352 E CA -0.646 55.852 56.400 0.164 0.000 0.941 352 E CB 0.653 30.429 29.700 0.128 0.000 1.010 352 E HN 0.244 nan 8.360 nan 0.000 0.458 353 D N 1.331 121.808 120.400 0.128 0.000 2.472 353 D HA -0.020 4.620 4.640 -0.000 0.000 0.248 353 D C -1.765 174.590 176.300 0.093 0.000 1.174 353 D CA -1.623 52.419 54.000 0.069 0.000 0.883 353 D CB 0.948 41.769 40.800 0.034 0.000 1.149 353 D HN 0.057 nan 8.370 nan 0.000 0.488 354 P HA -0.079 nan 4.420 nan 0.000 0.222 354 P C 0.917 178.219 177.300 0.003 0.000 1.147 354 P CA 1.149 64.175 63.100 -0.123 0.000 0.790 354 P CB 0.109 31.539 31.700 -0.450 0.000 0.780 355 A N 0.013 122.825 122.820 -0.013 0.000 2.084 355 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 355 A C 2.176 179.778 177.584 0.030 0.000 1.161 355 A CA 1.946 53.984 52.037 0.001 0.000 0.653 355 A CB -1.811 17.183 19.000 -0.010 0.000 0.802 355 A HN 0.248 nan 8.150 nan 0.000 0.457 356 V N -2.492 117.458 119.914 0.060 0.000 2.594 356 V HA -0.103 4.017 4.120 -0.000 0.000 0.253 356 V C 1.827 177.970 176.094 0.082 0.000 1.069 356 V CA 1.927 64.268 62.300 0.068 0.000 1.082 356 V CB -0.752 31.120 31.823 0.083 0.000 0.680 356 V HN 0.461 nan 8.190 nan 0.000 0.469 357 L N 0.652 121.945 121.223 0.117 0.000 2.592 357 L HA 0.216 4.556 4.340 -0.000 0.000 0.227 357 L C 1.527 178.439 176.870 0.071 0.000 1.127 357 L CA -0.152 54.777 54.840 0.148 0.000 0.884 357 L CB -0.350 41.867 42.059 0.263 0.000 1.065 357 L HN 0.234 nan 8.230 nan 0.000 0.457 358 S N 0.000 115.715 115.700 0.025 0.000 2.498 358 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 358 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 358 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517