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 2vws_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNALLSNPFK ERLRKGEVQI GLWLSSTTAY MAEIAATSGY DWLLIDGEHA DATA SEQUENCE PNTIQDLYHQ LQAVAPYASQ PVIRPVEGSK PLIKQVLDIG AQTLLIPMVD DATA SEQUENCE TAEQARQVVS ATRYPPYGER GVGASVARAA RWGRIENYMA QVNDSLCLLV DATA SEQUENCE QVESKTALDN LDEILDVEGI DGVFIGPADL SASLGYPDNA GHPEVQRIIE DATA SEQUENCE TSIRRIRAAG KAAGFLAVAP DMAQQCLAWG ANFVAVGVDT MLYSDALDQR DATA SEQUENCE LAMFKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 N N 0.936 119.654 118.700 0.030 0.000 2.454 2 N HA 0.327 5.067 4.740 0.000 0.000 0.260 2 N C 0.405 175.936 175.510 0.035 0.000 1.218 2 N CA 0.998 54.065 53.050 0.028 0.000 0.904 2 N CB 1.677 40.179 38.487 0.025 0.000 1.065 2 N HN 0.774 nan 8.380 nan 0.000 0.462 3 A N 4.610 127.450 122.820 0.034 0.000 2.251 3 A HA 0.193 4.513 4.320 0.000 0.000 0.209 3 A C 0.698 178.308 177.584 0.043 0.000 1.187 3 A CA 0.148 52.209 52.037 0.040 0.000 0.823 3 A CB 0.057 19.078 19.000 0.036 0.000 0.846 3 A HN 0.619 nan 8.150 nan 0.000 0.486 4 L N 0.509 121.753 121.223 0.036 0.000 2.325 4 L HA 0.429 4.769 4.340 0.000 0.000 0.278 4 L C -0.353 176.539 176.870 0.037 0.000 1.023 4 L CA -0.741 54.119 54.840 0.033 0.000 0.811 4 L CB 1.660 43.732 42.059 0.021 0.000 1.249 4 L HN 0.137 nan 8.230 nan 0.000 0.431 5 L N 2.287 123.534 121.223 0.040 0.000 2.439 5 L HA 0.312 4.652 4.340 0.000 0.000 0.269 5 L C 0.314 177.195 176.870 0.019 0.000 1.179 5 L CA 0.118 54.980 54.840 0.037 0.000 0.828 5 L CB 1.136 43.213 42.059 0.031 0.000 1.106 5 L HN 0.755 nan 8.230 nan 0.000 0.467 6 S N 0.993 116.704 115.700 0.020 0.000 2.546 6 S HA 0.462 4.932 4.470 0.000 0.000 0.274 6 S C -0.919 173.692 174.600 0.019 0.000 1.121 6 S CA -0.989 57.220 58.200 0.015 0.000 0.887 6 S CB 2.153 65.364 63.200 0.018 0.000 1.094 6 S HN 0.565 nan 8.310 nan 0.000 0.474 7 N N 1.711 120.422 118.700 0.019 0.000 2.716 7 N HA 0.431 5.171 4.740 0.000 0.000 0.253 7 N C -2.436 173.104 175.510 0.050 0.000 1.170 7 N CA -2.083 50.989 53.050 0.036 0.000 0.807 7 N CB 1.522 40.025 38.487 0.027 0.000 1.183 7 N HN 0.258 nan 8.380 nan 0.000 0.524 8 P HA -0.088 nan 4.420 nan 0.000 0.216 8 P C 1.298 178.642 177.300 0.073 0.000 1.150 8 P CA 0.803 63.940 63.100 0.062 0.000 0.837 8 P CB 0.091 31.838 31.700 0.078 0.000 0.786 9 F N 1.247 121.178 119.950 -0.031 0.000 2.095 9 F HA -0.189 4.338 4.527 0.000 0.000 0.298 9 F C 2.249 177.984 175.800 -0.109 0.000 1.104 9 F CA 1.715 59.673 58.000 -0.069 0.000 1.232 9 F CB -0.365 38.572 39.000 -0.105 0.000 0.987 9 F HN -0.251 nan 8.300 nan 0.000 0.475 10 K N 0.285 120.718 120.400 0.054 0.000 2.057 10 K HA -0.208 4.112 4.320 0.000 0.000 0.207 10 K C 1.977 178.502 176.600 -0.125 0.000 1.049 10 K CA 1.925 58.178 56.287 -0.057 0.000 0.931 10 K CB -0.218 32.284 32.500 0.005 0.000 0.714 10 K HN 0.388 nan 8.250 nan 0.000 0.440 11 E N 0.057 120.210 120.200 -0.078 0.000 2.058 11 E HA -0.202 4.148 4.350 0.000 0.000 0.194 11 E C 2.190 178.728 176.600 -0.104 0.000 0.997 11 E CA 1.396 57.753 56.400 -0.071 0.000 0.801 11 E CB 0.003 29.681 29.700 -0.036 0.000 0.746 11 E HN 0.255 nan 8.360 nan 0.000 0.450 12 R N 0.239 120.654 120.500 -0.142 0.000 2.075 12 R HA -0.116 4.224 4.340 0.000 0.000 0.232 12 R C 2.432 178.603 176.300 -0.215 0.000 1.126 12 R CA 0.768 56.773 56.100 -0.158 0.000 0.963 12 R CB -0.381 29.823 30.300 -0.159 0.000 0.858 12 R HN 0.090 nan 8.270 nan 0.000 0.435 13 L N 1.160 122.166 121.223 -0.361 0.000 2.013 13 L HA -0.213 4.127 4.340 0.000 0.000 0.212 13 L C 2.220 178.986 176.870 -0.174 0.000 1.073 13 L CA 1.804 56.437 54.840 -0.345 0.000 0.753 13 L CB -0.197 41.559 42.059 -0.505 0.000 0.890 13 L HN 0.024 nan 8.230 nan 0.000 0.432 14 R N -0.739 119.675 120.500 -0.143 0.000 2.120 14 R HA -0.146 4.194 4.340 0.000 0.000 0.234 14 R C 1.923 178.185 176.300 -0.063 0.000 1.123 14 R CA 1.341 57.389 56.100 -0.086 0.000 0.975 14 R CB -0.195 30.061 30.300 -0.073 0.000 0.866 14 R HN 0.333 nan 8.270 nan 0.000 0.446 15 K N -0.606 119.753 120.400 -0.068 0.000 2.487 15 K HA 0.070 4.390 4.320 0.000 0.000 0.192 15 K C 0.788 177.366 176.600 -0.036 0.000 1.027 15 K CA 0.530 56.789 56.287 -0.045 0.000 1.054 15 K CB 0.601 33.077 32.500 -0.041 0.000 0.824 15 K HN 0.362 nan 8.250 nan 0.000 0.510 16 G N 2.016 110.790 108.800 -0.044 0.000 2.153 16 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 16 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 16 G C -0.364 174.528 174.900 -0.014 0.000 0.994 16 G CA 0.089 45.176 45.100 -0.021 0.000 0.698 16 G HN 0.407 nan 8.290 nan 0.000 0.521 17 E N -0.487 119.692 120.200 -0.034 0.000 2.398 17 E HA 0.370 4.720 4.350 0.000 0.000 0.263 17 E C 0.612 177.217 176.600 0.008 0.000 1.046 17 E CA -0.398 55.993 56.400 -0.014 0.000 0.908 17 E CB 1.286 30.970 29.700 -0.027 0.000 0.963 17 E HN 0.108 nan 8.360 nan 0.000 0.431 18 V N 3.530 123.472 119.914 0.047 0.000 2.488 18 V HA 0.024 4.144 4.120 0.000 0.000 0.277 18 V C 0.019 176.197 176.094 0.141 0.000 1.046 18 V CA 0.104 62.464 62.300 0.100 0.000 0.986 18 V CB 0.814 32.696 31.823 0.099 0.000 0.989 18 V HN 0.604 nan 8.190 nan 0.000 0.475 19 Q N 4.691 124.629 119.800 0.231 0.000 2.341 19 Q HA 0.508 4.848 4.340 0.000 0.000 0.268 19 Q C -1.135 175.267 176.000 0.670 0.000 1.013 19 Q CA -0.696 55.336 55.803 0.381 0.000 0.798 19 Q CB 2.377 31.269 28.738 0.257 0.000 1.253 19 Q HN 0.516 nan 8.270 nan 0.000 0.457 20 I N 2.023 122.910 120.570 0.528 0.000 2.353 20 I HA 0.503 4.673 4.170 0.000 0.000 0.293 20 I C 0.686 176.986 176.117 0.305 0.000 0.992 20 I CA 0.016 61.571 61.300 0.425 0.000 1.268 20 I CB 0.968 39.110 38.000 0.236 0.000 1.387 20 I HN 0.645 nan 8.210 nan 0.000 0.478 21 G N 5.581 114.333 108.800 -0.080 0.000 2.630 21 G HA2 0.721 4.681 3.960 0.000 0.000 0.296 21 G HA3 0.721 4.681 3.960 0.000 0.000 0.296 21 G C -1.870 172.705 174.900 -0.542 0.000 1.285 21 G CA -0.466 44.073 45.100 -0.934 0.000 0.958 21 G HN 0.412 nan 8.290 nan 0.000 0.479 22 L N -0.262 120.519 121.223 -0.737 0.000 2.431 22 L HA 0.563 4.903 4.340 0.000 0.000 0.266 22 L C -0.927 175.759 176.870 -0.306 0.000 0.978 22 L CA -0.928 53.558 54.840 -0.589 0.000 0.822 22 L CB 1.908 43.313 42.059 -1.089 0.000 1.310 22 L HN 0.661 nan 8.230 nan 0.000 0.409 23 W N 6.281 127.368 121.300 -0.355 0.000 2.238 23 W HA 0.352 5.012 4.660 0.000 0.000 0.321 23 W C -0.911 175.495 176.519 -0.189 0.000 1.293 23 W CA -0.516 56.696 57.345 -0.222 0.000 1.204 23 W CB 1.210 30.590 29.460 -0.134 0.000 1.167 23 W HN 0.368 nan 8.180 nan 0.000 0.553 24 L N 4.338 125.498 121.223 -0.105 0.000 2.276 24 L HA 0.174 4.514 4.340 0.000 0.000 0.286 24 L C 0.620 177.472 176.870 -0.030 0.000 1.024 24 L CA -0.119 54.674 54.840 -0.078 0.000 0.826 24 L CB 1.397 43.381 42.059 -0.125 0.000 1.211 24 L HN 0.351 nan 8.230 nan 0.000 0.422 25 S N -0.818 114.900 115.700 0.029 0.000 2.730 25 S HA -0.008 4.462 4.470 0.000 0.000 0.244 25 S C 1.332 175.944 174.600 0.019 0.000 1.022 25 S CA 0.077 58.317 58.200 0.067 0.000 1.014 25 S CB 0.552 63.837 63.200 0.142 0.000 0.963 25 S HN 0.772 nan 8.310 nan 0.000 0.540 26 S N 1.334 117.023 115.700 -0.017 0.000 2.517 26 S HA 0.030 4.500 4.470 0.000 0.000 0.214 26 S C 1.399 175.989 174.600 -0.017 0.000 0.991 26 S CA 1.042 59.221 58.200 -0.035 0.000 0.906 26 S CB -0.457 62.698 63.200 -0.076 0.000 0.789 26 S HN 0.754 nan 8.310 nan 0.000 0.513 27 T N -1.212 113.337 114.554 -0.008 0.000 7.679 27 T HA -0.249 4.101 4.350 0.000 0.000 0.300 27 T C 0.242 174.955 174.700 0.022 0.000 2.098 27 T CA 1.688 63.790 62.100 0.003 0.000 3.313 27 T CB -3.094 65.779 68.868 0.009 0.000 1.898 27 T HN 1.314 nan 8.240 nan 0.000 1.144 28 T N -1.017 113.550 114.554 0.021 0.000 2.837 28 T HA 0.846 5.196 4.350 0.000 0.000 0.285 28 T C 1.548 176.292 174.700 0.072 0.000 0.984 28 T CA -0.043 62.090 62.100 0.056 0.000 1.049 28 T CB 1.764 70.663 68.868 0.052 0.000 0.947 28 T HN 0.948 nan 8.240 nan 0.000 0.472 29 A N 2.294 125.178 122.820 0.106 0.000 2.015 29 A HA 0.026 4.346 4.320 0.000 0.000 0.219 29 A C 1.832 179.459 177.584 0.072 0.000 1.163 29 A CA 0.829 52.920 52.037 0.089 0.000 0.646 29 A CB -1.184 17.884 19.000 0.113 0.000 0.806 29 A HN 0.955 nan 8.150 nan 0.000 0.448 30 Y N -0.053 120.249 120.300 0.002 0.000 2.145 30 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 30 Y C 2.381 178.268 175.900 -0.021 0.000 1.145 30 Y CA 2.165 60.262 58.100 -0.006 0.000 1.148 30 Y CB -0.102 38.353 38.460 -0.008 0.000 0.981 30 Y HN 0.219 nan 8.280 nan 0.000 0.507 31 M N -0.731 118.975 119.600 0.176 0.000 2.319 31 M HA -0.041 4.439 4.480 0.000 0.000 0.265 31 M C 2.401 178.695 176.300 -0.010 0.000 1.068 31 M CA 1.282 56.626 55.300 0.073 0.000 1.118 31 M CB -1.757 30.851 32.600 0.013 0.000 1.395 31 M HN 0.386 nan 8.290 nan 0.000 0.435 32 A N 0.318 123.127 122.820 -0.020 0.000 1.902 32 A HA -0.210 4.110 4.320 0.000 0.000 0.217 32 A C 2.190 179.711 177.584 -0.105 0.000 1.181 32 A CA 2.030 54.034 52.037 -0.056 0.000 0.623 32 A CB -0.760 18.221 19.000 -0.032 0.000 0.818 32 A HN 0.576 nan 8.150 nan 0.000 0.443 33 E N -0.120 120.008 120.200 -0.119 0.000 2.051 33 E HA -0.177 4.173 4.350 0.000 0.000 0.192 33 E C 1.886 178.298 176.600 -0.314 0.000 0.991 33 E CA 1.358 57.627 56.400 -0.219 0.000 0.799 33 E CB -0.258 29.349 29.700 -0.155 0.000 0.748 33 E HN 0.663 nan 8.360 nan 0.000 0.449 34 I N 1.072 121.530 120.570 -0.186 0.000 2.163 34 I HA -0.296 3.874 4.170 0.000 0.000 0.243 34 I C 2.636 178.676 176.117 -0.128 0.000 1.085 34 I CA 1.147 62.369 61.300 -0.130 0.000 1.347 34 I CB -0.458 37.532 38.000 -0.016 0.000 1.044 34 I HN 0.205 nan 8.210 nan 0.000 0.408 35 A N 0.791 123.551 122.820 -0.101 0.000 1.940 35 A HA -0.174 4.146 4.320 0.000 0.000 0.219 35 A C 2.522 180.054 177.584 -0.088 0.000 1.176 35 A CA 1.856 53.851 52.037 -0.069 0.000 0.631 35 A CB -0.809 18.138 19.000 -0.089 0.000 0.814 35 A HN 0.459 nan 8.150 nan 0.000 0.446 36 A N -0.244 122.448 122.820 -0.213 0.000 2.070 36 A HA -0.075 4.245 4.320 0.000 0.000 0.220 36 A C 2.289 179.695 177.584 -0.297 0.000 1.159 36 A CA 2.223 54.105 52.037 -0.257 0.000 0.656 36 A CB -1.272 17.472 19.000 -0.427 0.000 0.800 36 A HN 0.825 nan 8.150 nan 0.000 0.453 37 T N -3.663 110.674 114.554 -0.363 0.000 3.072 37 T HA 0.001 4.351 4.350 0.000 0.000 0.266 37 T C 1.713 176.401 174.700 -0.021 0.000 1.127 37 T CA 1.422 63.412 62.100 -0.184 0.000 1.107 37 T CB -0.272 68.511 68.868 -0.141 0.000 0.910 37 T HN 0.225 nan 8.240 nan 0.000 0.513 38 S N 0.704 116.418 115.700 0.022 0.000 2.461 38 S HA 0.331 4.801 4.470 0.000 0.000 0.228 38 S C 1.700 176.315 174.600 0.026 0.000 1.005 38 S CA 0.630 58.867 58.200 0.062 0.000 0.942 38 S CB -0.623 62.687 63.200 0.184 0.000 0.776 38 S HN 1.043 nan 8.310 nan 0.000 0.514 39 G N 0.741 109.585 108.800 0.074 0.000 2.182 39 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 39 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 39 G C -0.127 174.792 174.900 0.032 0.000 1.042 39 G CA -0.257 44.882 45.100 0.064 0.000 0.775 39 G HN 0.454 nan 8.290 nan 0.000 0.501 40 Y N 0.485 120.809 120.300 0.040 0.000 2.652 40 Y HA 0.121 4.671 4.550 0.000 0.000 0.344 40 Y C 1.899 177.872 175.900 0.123 0.000 1.254 40 Y CA 0.645 58.776 58.100 0.052 0.000 1.480 40 Y CB 0.512 38.964 38.460 -0.014 0.000 1.345 40 Y HN 0.193 nan 8.280 nan 0.000 0.617 41 D N 1.248 121.850 120.400 0.336 0.000 2.144 41 D HA -0.137 4.503 4.640 0.000 0.000 0.200 41 D C 0.111 176.742 176.300 0.552 0.000 0.978 41 D CA 1.368 55.611 54.000 0.404 0.000 0.833 41 D CB 0.053 41.128 40.800 0.458 0.000 0.961 41 D HN 0.561 nan 8.370 nan 0.000 0.470 42 W N 0.029 121.504 121.300 0.291 0.000 3.083 42 W HA 0.614 5.275 4.660 0.000 0.000 0.333 42 W C -1.922 174.655 176.519 0.097 0.000 1.217 42 W CA -1.030 56.426 57.345 0.185 0.000 1.170 42 W CB 0.577 30.162 29.460 0.208 0.000 1.437 42 W HN -0.365 nan 8.180 nan 0.000 0.557 43 L N 4.044 125.336 121.223 0.115 0.000 2.376 43 L HA 0.352 4.693 4.340 0.000 0.000 0.275 43 L C -0.405 176.388 176.870 -0.129 0.000 0.987 43 L CA -0.995 53.769 54.840 -0.127 0.000 0.828 43 L CB 2.063 44.068 42.059 -0.090 0.000 1.249 43 L HN 0.321 nan 8.230 nan 0.000 0.409 44 L N 5.577 126.601 121.223 -0.331 0.000 2.261 44 L HA 0.452 4.792 4.340 0.000 0.000 0.289 44 L C -0.270 176.292 176.870 -0.513 0.000 1.059 44 L CA -0.129 54.425 54.840 -0.477 0.000 0.816 44 L CB 1.019 42.436 42.059 -1.070 0.000 1.191 44 L HN 0.569 nan 8.230 nan 0.000 0.431 45 I N 4.971 125.337 120.570 -0.340 0.000 2.308 45 I HA 0.041 4.211 4.170 0.000 0.000 0.293 45 I C 0.187 176.137 176.117 -0.279 0.000 1.078 45 I CA -0.123 61.024 61.300 -0.255 0.000 1.292 45 I CB 0.628 38.532 38.000 -0.159 0.000 1.423 45 I HN 0.504 nan 8.210 nan 0.000 0.493 46 D N 5.856 126.091 120.400 -0.276 0.000 2.453 46 D HA 0.141 4.781 4.640 0.000 0.000 0.223 46 D C 1.217 177.466 176.300 -0.085 0.000 1.183 46 D CA -0.193 53.679 54.000 -0.214 0.000 0.933 46 D CB 1.109 41.855 40.800 -0.091 0.000 1.038 46 D HN 0.651 nan 8.370 nan 0.000 0.513 47 G N 2.853 111.593 108.800 -0.099 0.000 2.848 47 G HA2 -0.144 3.816 3.960 0.000 0.000 0.208 47 G HA3 -0.144 3.816 3.960 0.000 0.000 0.208 47 G C 1.071 175.927 174.900 -0.073 0.000 1.152 47 G CA -0.013 45.044 45.100 -0.072 0.000 0.789 47 G HN 0.524 nan 8.290 nan 0.000 0.531 48 E N -0.595 119.560 120.200 -0.075 0.000 2.099 48 E HA -0.000 4.350 4.350 0.000 0.000 0.191 48 E C 1.267 177.683 176.600 -0.306 0.000 0.962 48 E CA 0.132 56.423 56.400 -0.182 0.000 0.826 48 E CB 0.165 29.766 29.700 -0.165 0.000 0.788 48 E HN 0.435 nan 8.360 nan 0.000 0.461 49 H N -0.961 118.153 119.070 0.072 0.000 2.755 49 H HA 0.412 4.968 4.556 0.000 0.000 0.273 49 H C -0.339 175.026 175.328 0.062 0.000 1.055 49 H CA 0.377 56.470 56.048 0.076 0.000 1.191 49 H CB 1.202 31.028 29.762 0.108 0.000 1.536 49 H HN 0.056 nan 8.280 nan 0.000 0.529 50 A N 1.984 124.872 122.820 0.114 0.000 2.356 50 A HA 0.471 4.791 4.320 0.000 0.000 0.323 50 A C -2.275 175.324 177.584 0.025 0.000 1.119 50 A CA -1.672 50.407 52.037 0.070 0.000 0.790 50 A CB 1.308 20.344 19.000 0.059 0.000 1.273 50 A HN -0.107 nan 8.150 nan 0.000 0.452 51 P HA 0.101 nan 4.420 nan 0.000 0.220 51 P C -0.866 176.432 177.300 -0.003 0.000 1.806 51 P CA -0.141 62.962 63.100 0.005 0.000 0.976 51 P CB -0.397 31.309 31.700 0.010 0.000 1.952 52 N N 1.298 119.991 118.700 -0.012 0.000 2.472 52 N HA 0.133 4.873 4.740 0.000 0.000 0.277 52 N C 0.894 176.388 175.510 -0.025 0.000 1.081 52 N CA 0.237 53.276 53.050 -0.019 0.000 0.973 52 N CB 1.423 39.892 38.487 -0.030 0.000 1.105 52 N HN 0.271 nan 8.380 nan 0.000 0.470 53 T N -1.073 113.466 114.554 -0.025 0.000 2.824 53 T HA 0.205 4.555 4.350 0.000 0.000 0.277 53 T C 1.581 176.252 174.700 -0.049 0.000 0.975 53 T CA -0.617 61.462 62.100 -0.034 0.000 0.966 53 T CB 0.757 69.607 68.868 -0.030 0.000 1.054 53 T HN 0.263 nan 8.240 nan 0.000 0.533 54 I N 0.702 121.240 120.570 -0.053 0.000 2.361 54 I HA -0.108 4.062 4.170 0.000 0.000 0.251 54 I C 2.461 178.525 176.117 -0.088 0.000 1.133 54 I CA 1.447 62.715 61.300 -0.054 0.000 1.413 54 I CB -0.661 37.310 38.000 -0.048 0.000 1.073 54 I HN 0.585 nan 8.210 nan 0.000 0.424 55 Q N 0.131 119.846 119.800 -0.142 0.000 2.123 55 Q HA -0.164 4.176 4.340 0.000 0.000 0.199 55 Q C 1.810 177.535 176.000 -0.457 0.000 0.966 55 Q CA 1.482 57.096 55.803 -0.315 0.000 0.845 55 Q CB -0.369 28.237 28.738 -0.220 0.000 0.907 55 Q HN 0.563 nan 8.270 nan 0.000 0.439 56 D N 0.705 120.997 120.400 -0.179 0.000 2.144 56 D HA -0.106 4.534 4.640 0.000 0.000 0.199 56 D C 2.142 178.407 176.300 -0.058 0.000 0.984 56 D CA 0.700 54.658 54.000 -0.070 0.000 0.834 56 D CB -0.092 40.705 40.800 -0.006 0.000 0.955 56 D HN 0.218 nan 8.370 nan 0.000 0.465 57 L N -0.279 120.910 121.223 -0.057 0.000 2.046 57 L HA -0.205 4.135 4.340 0.000 0.000 0.208 57 L C 2.520 179.387 176.870 -0.005 0.000 1.077 57 L CA 1.013 55.833 54.840 -0.032 0.000 0.747 57 L CB -0.580 41.460 42.059 -0.032 0.000 0.896 57 L HN 0.032 nan 8.230 nan 0.000 0.432 58 Y N 0.672 120.876 120.300 -0.161 0.000 2.128 58 Y HA -0.328 4.222 4.550 0.000 0.000 0.284 58 Y C 2.695 178.592 175.900 -0.004 0.000 1.154 58 Y CA 2.069 60.103 58.100 -0.109 0.000 1.149 58 Y CB -0.364 37.995 38.460 -0.170 0.000 0.976 58 Y HN 0.232 nan 8.280 nan 0.000 0.505 59 H N -1.389 117.789 119.070 0.181 0.000 2.387 59 H HA -0.161 4.395 4.556 0.000 0.000 0.299 59 H C 2.143 177.485 175.328 0.023 0.000 1.090 59 H CA 1.207 57.314 56.048 0.099 0.000 1.332 59 H CB -0.050 29.778 29.762 0.111 0.000 1.386 59 H HN 0.460 nan 8.280 nan 0.000 0.516 60 Q N 0.486 120.351 119.800 0.108 0.000 2.119 60 Q HA -0.083 4.258 4.340 0.000 0.000 0.201 60 Q C 2.285 178.284 176.000 -0.002 0.000 0.972 60 Q CA 0.802 56.628 55.803 0.038 0.000 0.847 60 Q CB 0.121 28.860 28.738 0.003 0.000 0.903 60 Q HN 0.485 nan 8.270 nan 0.000 0.433 61 L N 0.399 121.596 121.223 -0.044 0.000 2.046 61 L HA -0.250 4.090 4.340 0.000 0.000 0.208 61 L C 2.412 179.241 176.870 -0.069 0.000 1.077 61 L CA 1.342 56.134 54.840 -0.080 0.000 0.747 61 L CB -0.427 41.540 42.059 -0.152 0.000 0.896 61 L HN 0.306 nan 8.230 nan 0.000 0.432 62 Q N -0.355 119.397 119.800 -0.081 0.000 2.124 62 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 62 Q C 2.441 178.455 176.000 0.024 0.000 0.977 62 Q CA 1.520 57.301 55.803 -0.037 0.000 0.850 62 Q CB -0.230 28.508 28.738 -0.000 0.000 0.901 62 Q HN 0.566 nan 8.270 nan 0.000 0.429 63 A N 0.744 123.591 122.820 0.045 0.000 1.902 63 A HA -0.137 4.183 4.320 0.000 0.000 0.217 63 A C 2.246 179.913 177.584 0.139 0.000 1.181 63 A CA 1.694 53.772 52.037 0.069 0.000 0.623 63 A CB -0.699 18.324 19.000 0.037 0.000 0.818 63 A HN 0.339 nan 8.150 nan 0.000 0.443 64 V N -3.160 116.819 119.914 0.107 0.000 3.306 64 V HA 0.271 4.391 4.120 0.000 0.000 0.264 64 V C 2.294 178.522 176.094 0.223 0.000 1.149 64 V CA 1.101 63.509 62.300 0.181 0.000 1.143 64 V CB -1.058 30.810 31.823 0.075 0.000 0.767 64 V HN 0.489 nan 8.190 nan 0.000 0.476 65 A N 2.035 124.920 122.820 0.107 0.000 1.917 65 A HA -0.078 4.242 4.320 0.000 0.000 0.219 65 A C 0.934 178.527 177.584 0.015 0.000 1.182 65 A CA 2.212 54.277 52.037 0.047 0.000 0.633 65 A CB -1.969 17.035 19.000 0.007 0.000 0.819 65 A HN 0.715 nan 8.150 nan 0.000 0.448 66 P HA 0.056 nan 4.420 nan 0.000 0.241 66 P C -0.317 176.804 177.300 -0.299 0.000 1.191 66 P CA 0.491 63.447 63.100 -0.240 0.000 0.771 66 P CB -0.096 31.365 31.700 -0.400 0.000 0.929 67 Y N -0.587 119.723 120.300 0.016 0.000 2.458 67 Y HA 0.509 5.059 4.550 0.000 0.000 0.322 67 Y C 2.083 178.007 175.900 0.041 0.000 1.259 67 Y CA -0.652 57.465 58.100 0.027 0.000 1.302 67 Y CB 0.355 38.831 38.460 0.028 0.000 1.314 67 Y HN -0.250 nan 8.280 nan 0.000 0.509 68 A N 0.091 123.046 122.820 0.225 0.000 2.014 68 A HA -0.020 4.300 4.320 0.000 0.000 0.218 68 A C 0.985 178.671 177.584 0.170 0.000 1.163 68 A CA 0.509 52.639 52.037 0.156 0.000 0.652 68 A CB -0.720 18.358 19.000 0.131 0.000 0.808 68 A HN 0.579 nan 8.150 nan 0.000 0.449 69 S N 1.706 117.521 115.700 0.191 0.000 2.537 69 S HA 0.205 4.675 4.470 0.000 0.000 0.286 69 S C -0.077 174.630 174.600 0.180 0.000 1.299 69 S CA -0.130 58.187 58.200 0.195 0.000 1.067 69 S CB 0.354 63.655 63.200 0.170 0.000 0.864 69 S HN 0.461 nan 8.310 nan 0.000 0.494 70 Q N 3.597 123.528 119.800 0.219 0.000 2.256 70 Q HA 0.368 4.708 4.340 0.000 0.000 0.254 70 Q C -2.333 173.724 176.000 0.096 0.000 0.916 70 Q CA -2.412 53.488 55.803 0.161 0.000 0.932 70 Q CB 0.955 29.822 28.738 0.215 0.000 1.207 70 Q HN 0.392 nan 8.270 nan 0.000 0.426 71 P HA 0.255 nan 4.420 nan 0.000 0.284 71 P C -0.700 176.517 177.300 -0.139 0.000 1.253 71 P CA -0.369 62.705 63.100 -0.044 0.000 0.800 71 P CB 1.213 32.883 31.700 -0.050 0.000 0.961 72 V N 4.338 124.162 119.914 -0.150 0.000 2.588 72 V HA 0.382 4.502 4.120 0.000 0.000 0.304 72 V C 0.296 176.267 176.094 -0.206 0.000 1.042 72 V CA -0.716 61.440 62.300 -0.241 0.000 0.877 72 V CB 2.106 33.762 31.823 -0.279 0.000 0.996 72 V HN 0.427 nan 8.190 nan 0.000 0.425 73 I N 4.181 124.633 120.570 -0.197 0.000 2.377 73 I HA 0.522 4.692 4.170 0.000 0.000 0.293 73 I C 0.078 176.087 176.117 -0.179 0.000 0.987 73 I CA -0.502 60.693 61.300 -0.175 0.000 1.185 73 I CB 1.833 39.756 38.000 -0.128 0.000 1.341 73 I HN 0.636 nan 8.210 nan 0.000 0.455 74 R N 8.460 128.845 120.500 -0.191 0.000 2.265 74 R HA 0.457 4.797 4.340 0.000 0.000 0.328 74 R C -2.568 173.666 176.300 -0.110 0.000 0.969 74 R CA -1.368 54.640 56.100 -0.154 0.000 0.832 74 R CB 1.585 31.779 30.300 -0.176 0.000 1.139 74 R HN 0.315 nan 8.270 nan 0.000 0.457 75 P HA 0.022 nan 4.420 nan 0.000 0.277 75 P C 0.579 177.838 177.300 -0.070 0.000 1.271 75 P CA -0.377 62.681 63.100 -0.071 0.000 0.795 75 P CB 1.017 32.681 31.700 -0.059 0.000 1.101 76 V N -1.207 118.666 119.914 -0.068 0.000 2.626 76 V HA -0.080 4.040 4.120 0.000 0.000 0.252 76 V C 1.285 177.337 176.094 -0.069 0.000 1.067 76 V CA 1.702 63.952 62.300 -0.083 0.000 1.081 76 V CB -1.156 30.623 31.823 -0.074 0.000 0.686 76 V HN 0.684 nan 8.190 nan 0.000 0.468 77 E N -0.947 119.224 120.200 -0.047 0.000 2.392 77 E HA 0.485 4.835 4.350 0.000 0.000 0.279 77 E C -0.009 176.576 176.600 -0.025 0.000 0.964 77 E CA -0.098 56.283 56.400 -0.031 0.000 0.777 77 E CB 1.781 31.466 29.700 -0.025 0.000 1.249 77 E HN 0.110 nan 8.360 nan 0.000 0.449 78 G N 1.958 110.749 108.800 -0.015 0.000 3.455 78 G HA2 0.142 4.102 3.960 0.000 0.000 0.250 78 G HA3 0.142 4.102 3.960 0.000 0.000 0.250 78 G C 0.118 175.010 174.900 -0.013 0.000 1.071 78 G CA 0.217 45.308 45.100 -0.015 0.000 1.812 78 G HN 0.340 nan 8.290 nan 0.000 0.643 79 S N -0.127 115.564 115.700 -0.016 0.000 2.632 79 S HA 0.355 4.825 4.470 0.000 0.000 0.271 79 S C 1.448 176.038 174.600 -0.016 0.000 1.260 79 S CA -0.760 57.433 58.200 -0.013 0.000 1.010 79 S CB 1.987 65.180 63.200 -0.012 0.000 0.965 79 S HN 0.115 nan 8.310 nan 0.000 0.534 80 K N 1.523 121.915 120.400 -0.013 0.000 2.034 80 K HA -0.083 4.237 4.320 0.000 0.000 0.214 80 K C -0.673 175.917 176.600 -0.016 0.000 1.051 80 K CA 1.657 57.935 56.287 -0.015 0.000 0.931 80 K CB -2.278 30.217 32.500 -0.008 0.000 0.715 80 K HN 0.593 nan 8.250 nan 0.000 0.446 81 P HA -0.067 nan 4.420 nan 0.000 0.219 81 P C 1.733 179.022 177.300 -0.018 0.000 1.150 81 P CA 1.147 64.239 63.100 -0.013 0.000 0.814 81 P CB -0.038 31.656 31.700 -0.010 0.000 0.787 82 L N -1.170 120.040 121.223 -0.022 0.000 2.179 82 L HA -0.026 4.315 4.340 0.000 0.000 0.208 82 L C 2.715 179.566 176.870 -0.031 0.000 1.096 82 L CA 0.849 55.673 54.840 -0.027 0.000 0.779 82 L CB -0.640 41.401 42.059 -0.030 0.000 0.922 82 L HN -0.163 nan 8.230 nan 0.000 0.443 83 I N 0.163 120.713 120.570 -0.032 0.000 2.252 83 I HA -0.313 3.857 4.170 0.000 0.000 0.245 83 I C 2.688 178.782 176.117 -0.039 0.000 1.102 83 I CA 1.240 62.517 61.300 -0.040 0.000 1.385 83 I CB -0.249 37.726 38.000 -0.041 0.000 1.064 83 I HN 0.251 nan 8.210 nan 0.000 0.414 84 K N 1.063 121.444 120.400 -0.031 0.000 2.020 84 K HA -0.281 4.039 4.320 0.000 0.000 0.212 84 K C 2.128 178.717 176.600 -0.018 0.000 1.050 84 K CA 1.843 58.116 56.287 -0.024 0.000 0.929 84 K CB -0.129 32.364 32.500 -0.013 0.000 0.714 84 K HN 0.348 nan 8.250 nan 0.000 0.443 85 Q N 0.080 119.869 119.800 -0.018 0.000 2.084 85 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 85 Q C 2.199 178.193 176.000 -0.010 0.000 0.978 85 Q CA 1.976 57.770 55.803 -0.015 0.000 0.844 85 Q CB -0.085 28.642 28.738 -0.019 0.000 0.898 85 Q HN 0.457 nan 8.270 nan 0.000 0.426 86 V N -2.277 117.625 119.914 -0.021 0.000 2.719 86 V HA -0.102 4.018 4.120 0.000 0.000 0.252 86 V C 1.968 178.047 176.094 -0.025 0.000 1.065 86 V CA 0.988 63.274 62.300 -0.023 0.000 1.086 86 V CB -0.617 31.181 31.823 -0.043 0.000 0.700 86 V HN 0.222 nan 8.190 nan 0.000 0.467 87 L N 0.170 121.376 121.223 -0.028 0.000 2.093 87 L HA -0.064 4.276 4.340 0.000 0.000 0.208 87 L C 2.476 179.341 176.870 -0.009 0.000 1.085 87 L CA 1.745 56.573 54.840 -0.021 0.000 0.755 87 L CB -0.689 41.351 42.059 -0.031 0.000 0.904 87 L HN 0.288 nan 8.230 nan 0.000 0.435 88 D N 0.388 120.781 120.400 -0.012 0.000 2.178 88 D HA -0.110 4.530 4.640 0.000 0.000 0.202 88 D C 2.008 178.283 176.300 -0.041 0.000 0.974 88 D CA 1.099 55.080 54.000 -0.031 0.000 0.841 88 D CB 0.006 40.795 40.800 -0.019 0.000 0.953 88 D HN 0.492 nan 8.370 nan 0.000 0.478 89 I N -3.328 117.255 120.570 0.022 0.000 3.444 89 I HA 0.234 4.404 4.170 0.000 0.000 0.287 89 I C 1.148 177.247 176.117 -0.030 0.000 1.302 89 I CA 0.614 61.974 61.300 0.100 0.000 1.368 89 I CB -0.216 37.937 38.000 0.255 0.000 1.048 89 I HN -0.002 nan 8.210 nan 0.000 0.487 90 G N 1.378 110.141 108.800 -0.061 0.000 2.131 90 G HA2 -0.178 3.782 3.960 0.000 0.000 0.223 90 G HA3 -0.178 3.782 3.960 0.000 0.000 0.223 90 G C 0.341 175.206 174.900 -0.057 0.000 0.990 90 G CA -0.125 44.930 45.100 -0.074 0.000 0.671 90 G HN 0.928 nan 8.290 nan 0.000 0.521 91 A N -0.080 122.709 122.820 -0.053 0.000 2.451 91 A HA 0.607 4.927 4.320 0.000 0.000 0.266 91 A C 1.150 178.699 177.584 -0.059 0.000 1.119 91 A CA 0.897 52.894 52.037 -0.066 0.000 0.786 91 A CB 0.246 19.201 19.000 -0.075 0.000 1.061 91 A HN 0.545 nan 8.150 nan 0.000 0.503 92 Q N 1.113 120.875 119.800 -0.063 0.000 2.384 92 Q HA 0.060 4.400 4.340 0.000 0.000 0.207 92 Q C -0.374 175.574 176.000 -0.086 0.000 0.904 92 Q CA 0.712 56.483 55.803 -0.053 0.000 0.933 92 Q CB 0.542 29.264 28.738 -0.028 0.000 1.077 92 Q HN 0.722 nan 8.270 nan 0.000 0.522 93 T N 1.273 115.743 114.554 -0.140 0.000 2.881 93 T HA 0.515 4.865 4.350 0.000 0.000 0.291 93 T C -0.801 173.764 174.700 -0.224 0.000 0.990 93 T CA -0.435 61.536 62.100 -0.214 0.000 0.976 93 T CB 1.144 69.778 68.868 -0.389 0.000 0.970 93 T HN 0.009 nan 8.240 nan 0.000 0.438 94 L N 3.314 124.424 121.223 -0.188 0.000 2.346 94 L HA 0.675 5.015 4.340 0.000 0.000 0.274 94 L C -0.907 175.865 176.870 -0.163 0.000 1.007 94 L CA -1.280 53.463 54.840 -0.160 0.000 0.818 94 L CB 1.850 43.843 42.059 -0.110 0.000 1.284 94 L HN 0.378 nan 8.230 nan 0.000 0.424 95 L N 4.440 125.568 121.223 -0.157 0.000 2.294 95 L HA 0.513 4.853 4.340 0.000 0.000 0.283 95 L C -0.711 176.111 176.870 -0.080 0.000 1.015 95 L CA -0.119 54.647 54.840 -0.123 0.000 0.831 95 L CB 0.927 42.873 42.059 -0.187 0.000 1.217 95 L HN 0.300 nan 8.230 nan 0.000 0.420 96 I N 7.719 128.272 120.570 -0.028 0.000 2.321 96 I HA 0.432 4.602 4.170 0.000 0.000 0.291 96 I C -2.120 174.014 176.117 0.029 0.000 0.998 96 I CA -2.279 59.016 61.300 -0.009 0.000 1.227 96 I CB 1.214 39.213 38.000 -0.001 0.000 1.368 96 I HN 0.442 nan 8.210 nan 0.000 0.466 97 P HA 0.291 nan 4.420 nan 0.000 0.276 97 P C -0.182 177.160 177.300 0.071 0.000 1.244 97 P CA -0.477 62.665 63.100 0.070 0.000 0.801 97 P CB 0.779 32.517 31.700 0.063 0.000 1.006 98 M N -2.144 117.513 119.600 0.095 0.000 2.297 98 M HA -0.147 4.333 4.480 0.000 0.000 0.200 98 M C -0.704 175.635 176.300 0.065 0.000 0.414 98 M CA 0.360 55.708 55.300 0.079 0.000 0.449 98 M CB -2.290 30.347 32.600 0.062 0.000 1.436 98 M HN 0.002 nan 8.290 nan 0.000 0.912 99 V N 1.153 121.113 119.914 0.076 0.000 2.353 99 V HA 0.118 4.238 4.120 0.000 0.000 0.264 99 V C 0.818 176.951 176.094 0.064 0.000 1.049 99 V CA 0.077 62.416 62.300 0.064 0.000 0.896 99 V CB 1.234 33.098 31.823 0.068 0.000 1.025 99 V HN 0.325 nan 8.190 nan 0.000 0.475 100 D N 2.136 122.566 120.400 0.050 0.000 2.423 100 D HA 0.103 4.743 4.640 0.000 0.000 0.208 100 D C 1.035 177.358 176.300 0.039 0.000 1.068 100 D CA 0.682 54.710 54.000 0.046 0.000 0.860 100 D CB 0.996 41.820 40.800 0.040 0.000 0.992 100 D HN 0.698 nan 8.370 nan 0.000 0.504 101 T N -3.500 111.075 114.554 0.035 0.000 2.883 101 T HA 0.650 5.000 4.350 0.000 0.000 0.296 101 T C 1.008 175.725 174.700 0.028 0.000 1.117 101 T CA -0.356 61.762 62.100 0.029 0.000 1.006 101 T CB 2.099 70.981 68.868 0.024 0.000 1.191 101 T HN -0.180 nan 8.240 nan 0.000 0.508 102 A N 0.424 123.259 122.820 0.025 0.000 1.933 102 A HA -0.003 4.317 4.320 0.000 0.000 0.218 102 A C 2.130 179.725 177.584 0.020 0.000 1.175 102 A CA 2.081 54.131 52.037 0.023 0.000 0.628 102 A CB -1.095 17.917 19.000 0.020 0.000 0.814 102 A HN 0.980 nan 8.150 nan 0.000 0.444 103 E N 0.328 120.539 120.200 0.018 0.000 2.077 103 E HA -0.218 4.132 4.350 0.000 0.000 0.193 103 E C 2.076 178.685 176.600 0.016 0.000 0.989 103 E CA 1.929 58.339 56.400 0.016 0.000 0.800 103 E CB -0.407 29.302 29.700 0.015 0.000 0.746 103 E HN 0.712 nan 8.360 nan 0.000 0.452 104 Q N -0.379 119.432 119.800 0.018 0.000 2.084 104 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 104 Q C 2.208 178.219 176.000 0.018 0.000 0.978 104 Q CA 1.538 57.352 55.803 0.018 0.000 0.844 104 Q CB -0.266 28.485 28.738 0.023 0.000 0.898 104 Q HN 0.414 nan 8.270 nan 0.000 0.426 105 A N 1.146 123.979 122.820 0.022 0.000 1.933 105 A HA -0.188 4.132 4.320 0.000 0.000 0.218 105 A C 1.982 179.573 177.584 0.012 0.000 1.175 105 A CA 1.213 53.262 52.037 0.020 0.000 0.628 105 A CB -0.354 18.662 19.000 0.027 0.000 0.814 105 A HN 0.201 nan 8.150 nan 0.000 0.444 106 R N -0.887 119.621 120.500 0.013 0.000 2.096 106 R HA -0.118 4.222 4.340 0.000 0.000 0.235 106 R C 2.346 178.651 176.300 0.008 0.000 1.127 106 R CA 1.381 57.487 56.100 0.011 0.000 0.968 106 R CB -0.226 30.083 30.300 0.014 0.000 0.861 106 R HN 0.514 nan 8.270 nan 0.000 0.440 107 Q N 0.149 119.954 119.800 0.008 0.000 2.119 107 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 107 Q C 2.287 178.286 176.000 -0.002 0.000 0.972 107 Q CA 1.104 56.909 55.803 0.004 0.000 0.847 107 Q CB -0.284 28.458 28.738 0.006 0.000 0.903 107 Q HN 0.197 nan 8.270 nan 0.000 0.433 108 V N 0.419 120.332 119.914 -0.003 0.000 2.295 108 V HA -0.218 3.902 4.120 0.000 0.000 0.246 108 V C 2.500 178.581 176.094 -0.021 0.000 1.049 108 V CA 1.443 63.737 62.300 -0.011 0.000 1.024 108 V CB -0.662 31.158 31.823 -0.005 0.000 0.648 108 V HN 0.096 nan 8.190 nan 0.000 0.447 109 V N -0.425 119.479 119.914 -0.016 0.000 2.287 109 V HA -0.283 3.837 4.120 0.000 0.000 0.248 109 V C 2.665 178.744 176.094 -0.025 0.000 1.053 109 V CA 2.417 64.702 62.300 -0.025 0.000 1.027 109 V CB -0.816 30.995 31.823 -0.019 0.000 0.646 109 V HN 0.616 nan 8.190 nan 0.000 0.447 110 S N -0.079 115.616 115.700 -0.009 0.000 2.383 110 S HA -0.204 4.266 4.470 0.000 0.000 0.229 110 S C 2.067 176.653 174.600 -0.023 0.000 1.030 110 S CA 1.563 59.762 58.200 -0.002 0.000 1.002 110 S CB -0.365 62.840 63.200 0.008 0.000 0.829 110 S HN 0.639 nan 8.310 nan 0.000 0.467 111 A N 0.377 123.178 122.820 -0.031 0.000 2.070 111 A HA -0.034 4.286 4.320 0.000 0.000 0.220 111 A C 2.224 179.758 177.584 -0.083 0.000 1.159 111 A CA 1.959 53.970 52.037 -0.044 0.000 0.656 111 A CB -0.988 17.991 19.000 -0.035 0.000 0.800 111 A HN 0.755 nan 8.150 nan 0.000 0.453 112 T N -3.516 110.982 114.554 -0.093 0.000 3.086 112 T HA 0.292 4.642 4.350 0.000 0.000 0.250 112 T C 0.677 175.252 174.700 -0.208 0.000 1.074 112 T CA -0.276 61.740 62.100 -0.139 0.000 0.988 112 T CB -0.031 68.773 68.868 -0.107 0.000 0.988 112 T HN 0.352 nan 8.240 nan 0.000 0.530 113 R N 0.472 120.872 120.500 -0.165 0.000 2.494 113 R HA 0.533 4.873 4.340 0.000 0.000 0.305 113 R C -1.212 175.018 176.300 -0.118 0.000 0.959 113 R CA -0.824 55.194 56.100 -0.136 0.000 0.864 113 R CB 1.156 31.460 30.300 0.006 0.000 1.159 113 R HN 0.213 nan 8.270 nan 0.000 0.446 114 Y N 2.250 122.585 120.300 0.058 0.000 2.357 114 Y HA 0.133 4.683 4.550 0.000 0.000 0.340 114 Y C -1.677 174.254 175.900 0.051 0.000 1.260 114 Y CA -1.970 56.160 58.100 0.050 0.000 1.425 114 Y CB -0.083 38.404 38.460 0.045 0.000 1.326 114 Y HN 0.387 nan 8.280 nan 0.000 0.580 115 P HA -0.053 nan 4.420 nan 0.000 0.265 115 P C -1.896 175.404 177.300 0.000 0.000 1.187 115 P CA -0.552 62.583 63.100 0.059 0.000 0.766 115 P CB 0.285 32.007 31.700 0.037 0.000 0.820 116 P HA 0.039 nan 4.420 nan 0.000 0.257 116 P C 0.536 177.684 177.300 -0.253 0.000 1.241 116 P CA 0.799 63.738 63.100 -0.268 0.000 0.816 116 P CB 0.221 31.669 31.700 -0.420 0.000 1.150 117 Y N 0.691 121.007 120.300 0.026 0.000 2.365 117 Y HA 0.243 4.793 4.550 -0.000 0.000 0.293 117 Y C 1.998 177.898 175.900 0.001 0.000 1.119 117 Y CA 1.118 59.223 58.100 0.009 0.000 1.203 117 Y CB -0.575 37.886 38.460 0.002 0.000 1.026 117 Y HN -0.018 nan 8.280 nan 0.000 0.549 118 G N -0.597 108.284 108.800 0.134 0.000 3.166 118 G HA2 0.459 4.419 3.960 0.000 0.000 0.267 118 G HA3 0.459 4.419 3.960 0.000 0.000 0.267 118 G C -0.606 174.322 174.900 0.047 0.000 1.256 118 G CA -0.646 44.493 45.100 0.065 0.000 0.859 118 G HN 0.126 nan 8.290 nan 0.000 0.590 119 E N -0.543 119.671 120.200 0.024 0.000 2.734 119 E HA 0.199 4.549 4.350 0.000 0.000 0.211 119 E C 0.606 177.225 176.600 0.031 0.000 0.991 119 E CA -0.488 55.930 56.400 0.031 0.000 1.065 119 E CB 1.143 30.854 29.700 0.019 0.000 1.047 119 E HN 0.291 nan 8.360 nan 0.000 0.470 120 R N 1.580 122.079 120.500 -0.001 0.000 2.489 120 R HA 0.196 4.536 4.340 0.000 0.000 0.287 120 R C 0.197 176.591 176.300 0.156 0.000 1.053 120 R CA 0.069 56.145 56.100 -0.040 0.000 1.036 120 R CB 0.448 30.534 30.300 -0.358 0.000 0.966 120 R HN 0.180 nan 8.270 nan 0.000 0.432 121 G N 2.948 111.835 108.800 0.145 0.000 2.444 121 G HA2 0.326 4.286 3.960 0.000 0.000 0.268 121 G HA3 0.326 4.286 3.960 0.000 0.000 0.268 121 G C 0.052 175.129 174.900 0.294 0.000 1.203 121 G CA -0.559 44.650 45.100 0.182 0.000 0.835 121 G HN 0.625 nan 8.290 nan 0.000 0.543 122 V N 1.063 121.099 119.914 0.203 0.000 3.287 122 V HA 0.737 4.857 4.120 0.000 0.000 0.306 122 V C 1.166 177.317 176.094 0.095 0.000 1.103 122 V CA 0.689 63.062 62.300 0.121 0.000 1.159 122 V CB 1.107 32.905 31.823 -0.041 0.000 1.036 122 V HN 1.796 nan 8.190 nan 0.000 0.487 123 G N 1.154 109.988 108.800 0.056 0.000 3.468 123 G HA2 0.043 4.003 3.960 0.000 0.000 0.219 123 G HA3 0.043 4.003 3.960 0.000 0.000 0.219 123 G C 0.975 175.849 174.900 -0.042 0.000 0.968 123 G CA 0.402 45.510 45.100 0.013 0.000 0.851 123 G HN 1.589 nan 8.290 nan 0.000 0.524 124 A N 1.392 124.189 122.820 -0.039 0.000 2.076 124 A HA 0.188 4.508 4.320 0.000 0.000 0.220 124 A C 2.459 179.804 177.584 -0.398 0.000 1.160 124 A CA 2.544 54.439 52.037 -0.237 0.000 0.653 124 A CB -0.597 18.239 19.000 -0.273 0.000 0.801 124 A HN 0.937 nan 8.150 nan 0.000 0.455 125 S N -0.381 115.164 115.700 -0.258 0.000 2.419 125 S HA -0.116 4.354 4.470 0.000 0.000 0.235 125 S C 1.348 175.853 174.600 -0.158 0.000 1.019 125 S CA 1.491 59.568 58.200 -0.206 0.000 0.982 125 S CB -0.530 62.613 63.200 -0.095 0.000 0.789 125 S HN 1.072 nan 8.310 nan 0.000 0.490 126 V N -2.271 117.572 119.914 -0.118 0.000 3.043 126 V HA 0.835 4.955 4.120 0.000 0.000 0.357 126 V C 0.055 176.117 176.094 -0.053 0.000 1.372 126 V CA -0.302 62.004 62.300 0.010 0.000 1.214 126 V CB -0.694 31.170 31.823 0.070 0.000 1.224 126 V HN 0.367 nan 8.190 nan 0.000 0.507 127 A N 0.461 123.034 122.820 -0.412 0.000 2.483 127 A HA 0.747 5.067 4.320 0.000 0.000 0.286 127 A C 0.935 177.777 177.584 -1.238 0.000 1.207 127 A CA -0.395 51.323 52.037 -0.532 0.000 0.764 127 A CB 1.283 20.130 19.000 -0.255 0.000 1.341 127 A HN 0.167 nan 8.150 nan 0.000 0.428 128 R N -0.650 119.280 120.500 -0.950 0.000 2.120 128 R HA -0.117 4.223 4.340 0.000 0.000 0.234 128 R C 1.949 177.841 176.300 -0.680 0.000 1.123 128 R CA 1.912 57.351 56.100 -1.103 0.000 0.975 128 R CB -0.422 29.692 30.300 -0.310 0.000 0.866 128 R HN 0.814 nan 8.270 nan 0.000 0.446 129 A N 0.614 123.149 122.820 -0.474 0.000 1.917 129 A HA -0.140 4.180 4.320 0.000 0.000 0.219 129 A C 2.034 179.336 177.584 -0.470 0.000 1.182 129 A CA 1.877 53.700 52.037 -0.356 0.000 0.633 129 A CB -0.568 18.250 19.000 -0.305 0.000 0.819 129 A HN 0.486 nan 8.150 nan 0.000 0.448 130 A N -1.835 120.566 122.820 -0.698 0.000 2.460 130 A HA 0.389 4.709 4.320 0.000 0.000 0.258 130 A C 0.667 178.061 177.584 -0.316 0.000 1.300 130 A CA -0.228 51.490 52.037 -0.531 0.000 0.913 130 A CB -0.079 18.541 19.000 -0.632 0.000 1.031 130 A HN 0.313 nan 8.150 nan 0.000 0.512 131 R N -0.859 119.386 120.500 -0.425 0.000 3.301 131 R HA -0.198 4.142 4.340 0.000 0.000 0.249 131 R C -0.652 175.672 176.300 0.040 0.000 0.964 131 R CA 0.848 56.800 56.100 -0.246 0.000 0.653 131 R CB -2.671 27.653 30.300 0.040 0.000 1.043 131 R HN 0.890 nan 8.270 nan 0.000 0.454 132 W N -1.621 119.653 121.300 -0.044 0.000 4.849 132 W HA -0.297 4.363 4.660 0.000 0.000 0.358 132 W C 1.184 177.685 176.519 -0.029 0.000 1.331 132 W CA 1.455 58.780 57.345 -0.032 0.000 0.844 132 W CB -2.182 27.272 29.460 -0.011 0.000 2.434 132 W HN 0.845 nan 8.180 nan 0.000 1.458 133 G N -1.422 107.394 108.800 0.026 0.000 2.194 133 G HA2 -0.378 3.582 3.960 0.000 0.000 0.236 133 G HA3 -0.378 3.582 3.960 0.000 0.000 0.236 133 G C 1.015 175.945 174.900 0.051 0.000 0.987 133 G CA 0.498 45.617 45.100 0.032 0.000 0.635 133 G HN 0.242 nan 8.290 nan 0.000 0.520 134 R N 0.069 120.614 120.500 0.074 0.000 2.148 134 R HA 0.226 4.566 4.340 0.000 0.000 0.223 134 R C 1.384 177.717 176.300 0.054 0.000 1.088 134 R CA 0.710 56.853 56.100 0.071 0.000 0.985 134 R CB -0.096 30.262 30.300 0.097 0.000 0.880 134 R HN 0.458 nan 8.270 nan 0.000 0.451 135 I N 2.774 123.370 120.570 0.043 0.000 2.347 135 I HA 0.048 4.218 4.170 0.000 0.000 0.294 135 I C 0.061 176.227 176.117 0.082 0.000 1.090 135 I CA -0.187 61.154 61.300 0.068 0.000 1.314 135 I CB -0.067 37.995 38.000 0.103 0.000 1.423 135 I HN 0.162 nan 8.210 nan 0.000 0.503 136 E N 5.794 126.035 120.200 0.069 0.000 2.301 136 E HA 0.203 4.553 4.350 0.000 0.000 0.275 136 E C -0.048 176.594 176.600 0.071 0.000 1.030 136 E CA -0.449 55.987 56.400 0.061 0.000 0.852 136 E CB 0.470 30.195 29.700 0.042 0.000 1.060 136 E HN 0.473 nan 8.360 nan 0.000 0.401 137 N N 1.058 119.798 118.700 0.067 0.000 2.738 137 N HA -0.288 4.452 4.740 0.000 0.000 0.249 137 N C 0.076 175.634 175.510 0.081 0.000 1.047 137 N CA 0.244 53.329 53.050 0.057 0.000 0.707 137 N CB -1.340 37.164 38.487 0.029 0.000 0.937 137 N HN 0.578 nan 8.380 nan 0.000 0.545 138 Y N 0.614 120.910 120.300 -0.006 0.000 2.114 138 Y HA -0.229 4.321 4.550 0.000 0.000 0.282 138 Y C 2.160 178.085 175.900 0.042 0.000 1.165 138 Y CA 2.171 60.278 58.100 0.010 0.000 1.148 138 Y CB -0.090 38.370 38.460 0.000 0.000 0.972 138 Y HN 0.372 nan 8.280 nan 0.000 0.504 139 M N -0.581 119.028 119.600 0.016 0.000 2.149 139 M HA -0.267 4.213 4.480 0.000 0.000 0.261 139 M C 2.353 178.630 176.300 -0.038 0.000 1.064 139 M CA 1.770 57.045 55.300 -0.043 0.000 1.102 139 M CB -0.490 32.059 32.600 -0.086 0.000 1.369 139 M HN 0.504 nan 8.290 nan 0.000 0.408 140 A N -0.520 122.280 122.820 -0.033 0.000 1.968 140 A HA -0.147 4.173 4.320 0.000 0.000 0.217 140 A C 1.928 179.481 177.584 -0.052 0.000 1.169 140 A CA 1.163 53.188 52.037 -0.020 0.000 0.638 140 A CB -0.388 18.609 19.000 -0.004 0.000 0.812 140 A HN 0.567 nan 8.150 nan 0.000 0.446 141 Q N -1.030 118.711 119.800 -0.097 0.000 2.302 141 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 141 Q C 2.055 177.951 176.000 -0.173 0.000 0.936 141 Q CA 0.916 56.654 55.803 -0.108 0.000 0.886 141 Q CB -0.102 28.589 28.738 -0.079 0.000 0.986 141 Q HN 0.482 nan 8.270 nan 0.000 0.487 142 V N 1.823 121.554 119.914 -0.305 0.000 2.295 142 V HA -0.268 3.852 4.120 0.000 0.000 0.246 142 V C 1.537 177.509 176.094 -0.204 0.000 1.049 142 V CA 1.940 64.006 62.300 -0.389 0.000 1.024 142 V CB -0.329 31.062 31.823 -0.720 0.000 0.648 142 V HN 0.360 nan 8.190 nan 0.000 0.447 143 N N 0.549 119.158 118.700 -0.151 0.000 2.104 143 N HA -0.204 4.536 4.740 0.000 0.000 0.190 143 N C 1.583 177.026 175.510 -0.112 0.000 1.024 143 N CA 2.051 55.025 53.050 -0.127 0.000 0.853 143 N CB -0.688 37.722 38.487 -0.129 0.000 1.008 143 N HN 0.676 nan 8.380 nan 0.000 0.424 144 D N -0.448 119.892 120.400 -0.100 0.000 2.310 144 D HA -0.027 4.613 4.640 0.000 0.000 0.212 144 D C 1.433 177.693 176.300 -0.067 0.000 0.965 144 D CA 0.801 54.753 54.000 -0.080 0.000 0.879 144 D CB 0.026 40.787 40.800 -0.066 0.000 0.921 144 D HN 0.288 nan 8.370 nan 0.000 0.510 145 S N -1.186 114.470 115.700 -0.073 0.000 2.524 145 S HA 0.163 4.633 4.470 0.000 0.000 0.215 145 S C 0.651 175.223 174.600 -0.047 0.000 0.986 145 S CA -0.505 57.664 58.200 -0.051 0.000 0.911 145 S CB -0.021 63.152 63.200 -0.045 0.000 0.805 145 S HN 0.088 nan 8.310 nan 0.000 0.501 146 L N 1.864 123.047 121.223 -0.067 0.000 2.292 146 L HA 0.486 4.826 4.340 0.000 0.000 0.284 146 L C -0.346 176.486 176.870 -0.063 0.000 1.065 146 L CA -0.820 53.980 54.840 -0.066 0.000 0.806 146 L CB 1.391 43.399 42.059 -0.084 0.000 1.175 146 L HN 0.301 nan 8.230 nan 0.000 0.431 147 C N 6.155 125.419 119.300 -0.060 0.000 2.301 147 C HA 0.589 5.049 4.460 0.000 0.000 0.323 147 C C -0.215 174.722 174.990 -0.088 0.000 1.265 147 C CA -0.596 58.388 59.018 -0.056 0.000 1.503 147 C CB -0.163 27.580 27.740 0.005 0.000 2.195 147 C HN 0.697 nan 8.230 nan 0.000 0.477 148 L N 7.156 128.331 121.223 -0.079 0.000 2.305 148 L HA 0.606 4.946 4.340 0.000 0.000 0.284 148 L C -0.626 176.208 176.870 -0.061 0.000 1.013 148 L CA -0.416 54.380 54.840 -0.073 0.000 0.819 148 L CB 1.304 43.332 42.059 -0.052 0.000 1.227 148 L HN 0.526 nan 8.230 nan 0.000 0.417 149 L N 4.782 125.969 121.223 -0.062 0.000 2.362 149 L HA 0.704 5.044 4.340 0.000 0.000 0.275 149 L C -0.282 176.639 176.870 0.084 0.000 0.998 149 L CA -1.017 53.829 54.840 0.010 0.000 0.820 149 L CB 2.064 44.079 42.059 -0.073 0.000 1.270 149 L HN 0.368 nan 8.230 nan 0.000 0.415 150 V N 0.017 120.027 119.914 0.161 0.000 2.715 150 V HA 0.538 4.658 4.120 0.000 0.000 0.310 150 V C -0.517 175.723 176.094 0.243 0.000 1.054 150 V CA -0.743 61.647 62.300 0.151 0.000 0.928 150 V CB 1.754 33.640 31.823 0.105 0.000 1.007 150 V HN 0.810 nan 8.190 nan 0.000 0.437 151 Q N 2.342 122.276 119.800 0.223 0.000 2.256 151 Q HA 0.601 4.941 4.340 0.000 0.000 0.254 151 Q C -0.440 175.691 176.000 0.218 0.000 0.916 151 Q CA -0.694 55.294 55.803 0.308 0.000 0.932 151 Q CB 2.119 31.035 28.738 0.297 0.000 1.207 151 Q HN 0.993 nan 8.270 nan 0.000 0.426 152 V N 0.072 120.113 119.914 0.212 0.000 2.328 152 V HA 0.390 4.510 4.120 0.000 0.000 0.278 152 V C -0.011 176.159 176.094 0.128 0.000 1.021 152 V CA -0.424 61.960 62.300 0.140 0.000 0.838 152 V CB 1.281 33.172 31.823 0.114 0.000 0.999 152 V HN 0.764 nan 8.190 nan 0.000 0.447 153 E N 2.832 123.099 120.200 0.111 0.000 2.715 153 E HA 0.218 4.568 4.350 0.000 0.000 0.224 153 E C 0.431 177.076 176.600 0.075 0.000 0.962 153 E CA 0.478 56.937 56.400 0.099 0.000 1.145 153 E CB 1.275 31.047 29.700 0.119 0.000 1.083 153 E HN 0.921 nan 8.360 nan 0.000 0.506 154 S N -0.877 114.863 115.700 0.067 0.000 2.661 154 S HA 0.449 4.919 4.470 0.000 0.000 0.285 154 S C 0.810 175.439 174.600 0.048 0.000 1.138 154 S CA -0.705 57.528 58.200 0.054 0.000 0.855 154 S CB 2.879 66.109 63.200 0.049 0.000 1.136 154 S HN -0.246 nan 8.310 nan 0.000 0.484 155 K N 0.814 121.239 120.400 0.041 0.000 2.097 155 K HA -0.066 4.255 4.320 0.000 0.000 0.206 155 K C 1.838 178.457 176.600 0.032 0.000 1.049 155 K CA 2.081 58.389 56.287 0.036 0.000 0.933 155 K CB -1.161 31.357 32.500 0.029 0.000 0.717 155 K HN 0.787 nan 8.250 nan 0.000 0.442 156 T N 0.985 115.558 114.554 0.031 0.000 2.684 156 T HA -0.147 4.203 4.350 0.000 0.000 0.267 156 T C 1.850 176.570 174.700 0.034 0.000 1.036 156 T CA 1.652 63.769 62.100 0.029 0.000 1.148 156 T CB -0.282 68.603 68.868 0.028 0.000 0.863 156 T HN 0.371 nan 8.240 nan 0.000 0.436 157 A N 1.219 124.064 122.820 0.042 0.000 1.908 157 A HA -0.047 4.273 4.320 0.000 0.000 0.218 157 A C 2.320 179.931 177.584 0.045 0.000 1.181 157 A CA 1.369 53.435 52.037 0.049 0.000 0.627 157 A CB -0.908 18.130 19.000 0.064 0.000 0.818 157 A HN 0.493 nan 8.150 nan 0.000 0.445 158 L N -0.680 120.568 121.223 0.042 0.000 2.093 158 L HA -0.180 4.160 4.340 0.000 0.000 0.208 158 L C 2.056 178.941 176.870 0.025 0.000 1.085 158 L CA 1.315 56.175 54.840 0.034 0.000 0.755 158 L CB -0.729 41.348 42.059 0.031 0.000 0.904 158 L HN 0.298 nan 8.230 nan 0.000 0.435 159 D N 0.243 120.658 120.400 0.024 0.000 2.149 159 D HA -0.160 4.480 4.640 0.000 0.000 0.198 159 D C 1.407 177.718 176.300 0.019 0.000 0.990 159 D CA 1.154 55.166 54.000 0.019 0.000 0.839 159 D CB -0.196 40.615 40.800 0.019 0.000 0.948 159 D HN 0.288 nan 8.370 nan 0.000 0.460 160 N N 0.278 118.993 118.700 0.024 0.000 2.251 160 N HA 0.020 4.760 4.740 0.000 0.000 0.217 160 N C 1.520 177.047 175.510 0.028 0.000 1.124 160 N CA -0.142 52.922 53.050 0.025 0.000 0.843 160 N CB 0.588 39.092 38.487 0.027 0.000 1.024 160 N HN 0.124 nan 8.380 nan 0.000 0.501 161 L N 1.276 122.517 121.223 0.029 0.000 2.012 161 L HA -0.148 4.192 4.340 0.000 0.000 0.210 161 L C 1.505 178.392 176.870 0.029 0.000 1.073 161 L CA 1.967 56.827 54.840 0.033 0.000 0.748 161 L CB -0.364 41.712 42.059 0.030 0.000 0.891 161 L HN 0.035 nan 8.230 nan 0.000 0.431 162 D N -0.684 119.729 120.400 0.021 0.000 2.144 162 D HA -0.218 4.422 4.640 0.000 0.000 0.199 162 D C 2.063 178.374 176.300 0.019 0.000 0.984 162 D CA 1.331 55.342 54.000 0.018 0.000 0.834 162 D CB 0.100 40.907 40.800 0.011 0.000 0.955 162 D HN 0.570 nan 8.370 nan 0.000 0.465 163 E N 0.214 120.425 120.200 0.019 0.000 2.072 163 E HA -0.121 4.229 4.350 0.000 0.000 0.191 163 E C 2.327 178.941 176.600 0.023 0.000 0.985 163 E CA 0.439 56.851 56.400 0.019 0.000 0.801 163 E CB 0.048 29.759 29.700 0.018 0.000 0.750 163 E HN 0.243 nan 8.360 nan 0.000 0.452 164 I N 0.706 121.293 120.570 0.029 0.000 2.252 164 I HA -0.283 3.887 4.170 0.000 0.000 0.245 164 I C 2.233 178.371 176.117 0.036 0.000 1.102 164 I CA 0.827 62.148 61.300 0.035 0.000 1.385 164 I CB -0.116 37.912 38.000 0.046 0.000 1.064 164 I HN 0.174 nan 8.210 nan 0.000 0.414 165 L N 0.219 121.464 121.223 0.036 0.000 2.265 165 L HA -0.214 4.126 4.340 0.000 0.000 0.215 165 L C 1.430 178.314 176.870 0.023 0.000 1.117 165 L CA 0.970 55.831 54.840 0.035 0.000 0.782 165 L CB -0.514 41.566 42.059 0.035 0.000 0.914 165 L HN 0.248 nan 8.230 nan 0.000 0.441 166 D N -0.704 119.708 120.400 0.019 0.000 2.349 166 D HA 0.032 4.672 4.640 0.000 0.000 0.224 166 D C 0.430 176.736 176.300 0.010 0.000 1.029 166 D CA 0.316 54.324 54.000 0.012 0.000 0.879 166 D CB 0.203 41.010 40.800 0.011 0.000 0.906 166 D HN 0.016 nan 8.370 nan 0.000 0.528 167 V N 2.111 122.032 119.914 0.013 0.000 2.470 167 V HA -0.019 4.101 4.120 0.000 0.000 0.276 167 V C 0.833 176.927 176.094 -0.000 0.000 1.040 167 V CA -0.563 61.742 62.300 0.009 0.000 1.008 167 V CB 1.195 33.026 31.823 0.013 0.000 0.990 167 V HN 0.028 nan 8.190 nan 0.000 0.477 168 E N 3.581 123.776 120.200 -0.008 0.000 2.415 168 E HA 0.223 4.573 4.350 0.000 0.000 0.263 168 E C 1.157 177.737 176.600 -0.032 0.000 0.995 168 E CA 1.115 57.501 56.400 -0.023 0.000 0.915 168 E CB 0.884 30.566 29.700 -0.030 0.000 0.951 168 E HN 0.999 nan 8.360 nan 0.000 0.449 169 G N 4.363 113.137 108.800 -0.043 0.000 2.218 169 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 169 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 169 G C 0.427 175.305 174.900 -0.036 0.000 0.994 169 G CA 0.035 45.105 45.100 -0.050 0.000 0.637 169 G HN 0.535 nan 8.290 nan 0.000 0.505 170 I N 2.113 122.672 120.570 -0.018 0.000 2.352 170 I HA 0.255 4.425 4.170 0.000 0.000 0.290 170 I C 0.455 176.570 176.117 -0.004 0.000 1.036 170 I CA -0.334 60.965 61.300 -0.002 0.000 1.336 170 I CB 1.006 39.018 38.000 0.021 0.000 1.407 170 I HN 0.006 nan 8.210 nan 0.000 0.497 171 D N 4.706 125.097 120.400 -0.015 0.000 2.355 171 D HA 0.171 4.811 4.640 0.000 0.000 0.206 171 D C 0.756 177.053 176.300 -0.005 0.000 1.010 171 D CA 0.463 54.446 54.000 -0.029 0.000 0.875 171 D CB 1.177 41.938 40.800 -0.065 0.000 0.966 171 D HN 0.698 nan 8.370 nan 0.000 0.512 172 G N -0.002 108.822 108.800 0.040 0.000 2.720 172 G HA2 0.466 4.426 3.960 0.000 0.000 0.295 172 G HA3 0.466 4.426 3.960 0.000 0.000 0.295 172 G C -1.609 173.472 174.900 0.301 0.000 1.437 172 G CA -0.387 44.823 45.100 0.183 0.000 0.886 172 G HN -0.078 nan 8.290 nan 0.000 0.509 173 V N 1.204 121.353 119.914 0.392 0.000 2.487 173 V HA 0.625 4.745 4.120 0.000 0.000 0.298 173 V C -1.041 175.294 176.094 0.402 0.000 1.028 173 V CA -0.702 61.805 62.300 0.346 0.000 0.860 173 V CB 1.495 33.440 31.823 0.202 0.000 0.991 173 V HN 0.712 nan 8.190 nan 0.000 0.427 174 F N 5.947 126.047 119.950 0.250 0.000 2.443 174 F HA 0.716 5.243 4.527 0.000 0.000 0.335 174 F C -0.366 175.504 175.800 0.117 0.000 1.104 174 F CA -0.701 57.380 58.000 0.135 0.000 1.013 174 F CB 1.164 40.328 39.000 0.273 0.000 1.136 174 F HN 0.340 nan 8.300 nan 0.000 0.470 175 I N 5.282 125.585 120.570 -0.444 0.000 2.362 175 I HA 0.360 4.530 4.170 0.000 0.000 0.289 175 I C 0.303 175.930 176.117 -0.818 0.000 0.994 175 I CA -0.817 60.295 61.300 -0.314 0.000 1.158 175 I CB 1.489 39.483 38.000 -0.010 0.000 1.315 175 I HN 0.803 nan 8.210 nan 0.000 0.451 176 G N 7.347 115.944 108.800 -0.338 0.000 2.356 176 G HA2 0.360 4.320 3.960 0.000 0.000 0.312 176 G HA3 0.360 4.320 3.960 0.000 0.000 0.312 176 G C -1.626 173.101 174.900 -0.288 0.000 1.096 176 G CA -1.154 43.756 45.100 -0.316 0.000 0.950 176 G HN 0.405 nan 8.290 nan 0.000 0.428 177 P HA -0.115 nan 4.420 nan 0.000 0.218 177 P C 1.789 179.043 177.300 -0.077 0.000 1.149 177 P CA 1.278 64.275 63.100 -0.173 0.000 0.817 177 P CB 0.465 32.098 31.700 -0.112 0.000 0.785 178 A N -0.300 122.451 122.820 -0.115 0.000 2.016 178 A HA -0.124 4.196 4.320 0.000 0.000 0.217 178 A C 2.142 179.708 177.584 -0.030 0.000 1.162 178 A CA 1.458 53.457 52.037 -0.063 0.000 0.662 178 A CB -1.027 17.913 19.000 -0.099 0.000 0.812 178 A HN 0.035 nan 8.150 nan 0.000 0.450 179 D N -0.434 119.950 120.400 -0.026 0.000 2.110 179 D HA -0.083 4.557 4.640 0.000 0.000 0.202 179 D C 1.879 178.200 176.300 0.036 0.000 0.975 179 D CA 0.922 54.932 54.000 0.016 0.000 0.839 179 D CB -0.191 40.642 40.800 0.054 0.000 0.996 179 D HN 0.251 nan 8.370 nan 0.000 0.464 180 L N 0.814 122.058 121.223 0.035 0.000 2.042 180 L HA -0.129 4.211 4.340 0.000 0.000 0.210 180 L C 2.309 179.223 176.870 0.072 0.000 1.076 180 L CA 1.590 56.463 54.840 0.054 0.000 0.749 180 L CB -0.889 41.202 42.059 0.053 0.000 0.893 180 L HN -0.128 nan 8.230 nan 0.000 0.432 181 S N -0.548 115.194 115.700 0.071 0.000 2.359 181 S HA -0.204 4.266 4.470 0.000 0.000 0.224 181 S C 2.072 176.746 174.600 0.124 0.000 1.035 181 S CA 1.244 59.514 58.200 0.118 0.000 1.018 181 S CB -0.541 62.717 63.200 0.097 0.000 0.876 181 S HN 0.689 nan 8.310 nan 0.000 0.448 182 A N 0.479 123.338 122.820 0.066 0.000 1.902 182 A HA -0.089 4.231 4.320 0.000 0.000 0.217 182 A C 2.285 179.887 177.584 0.030 0.000 1.181 182 A CA 2.010 54.071 52.037 0.039 0.000 0.623 182 A CB -1.095 17.918 19.000 0.021 0.000 0.818 182 A HN 0.482 nan 8.150 nan 0.000 0.443 183 S N -0.638 115.086 115.700 0.041 0.000 2.399 183 S HA -0.041 4.429 4.470 0.000 0.000 0.231 183 S C 1.684 176.303 174.600 0.031 0.000 1.022 183 S CA 1.265 59.485 58.200 0.034 0.000 0.983 183 S CB -0.429 62.798 63.200 0.045 0.000 0.803 183 S HN 0.485 nan 8.310 nan 0.000 0.480 184 L N 0.400 121.664 121.223 0.068 0.000 2.554 184 L HA 0.228 4.568 4.340 0.000 0.000 0.226 184 L C 1.621 178.463 176.870 -0.046 0.000 1.137 184 L CA 0.509 55.404 54.840 0.092 0.000 0.863 184 L CB -0.349 41.850 42.059 0.233 0.000 0.985 184 L HN 0.553 nan 8.230 nan 0.000 0.451 185 G N -0.756 107.978 108.800 -0.109 0.000 2.130 185 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 185 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 185 G C -0.140 174.464 174.900 -0.493 0.000 0.999 185 G CA -0.405 44.520 45.100 -0.291 0.000 0.686 185 G HN 0.352 nan 8.290 nan 0.000 0.515 186 Y N 0.718 120.979 120.300 -0.065 0.000 2.525 186 Y HA 0.357 4.907 4.550 0.000 0.000 0.365 186 Y C -1.968 173.916 175.900 -0.027 0.000 0.929 186 Y CA -2.283 55.776 58.100 -0.069 0.000 1.196 186 Y CB 1.077 39.478 38.460 -0.098 0.000 1.232 186 Y HN 0.113 nan 8.280 nan 0.000 0.613 187 P HA -0.019 nan 4.420 nan 0.000 0.267 187 P C 0.223 177.551 177.300 0.048 0.000 1.205 187 P CA 0.645 63.770 63.100 0.041 0.000 0.765 187 P CB 1.131 32.836 31.700 0.008 0.000 0.828 188 D N 1.069 121.491 120.400 0.037 0.000 3.076 188 D HA -0.188 4.452 4.640 0.000 0.000 0.218 188 D C -0.099 176.232 176.300 0.052 0.000 1.156 188 D CA 1.116 55.133 54.000 0.028 0.000 0.921 188 D CB -1.942 38.869 40.800 0.019 0.000 1.113 188 D HN 0.660 nan 8.370 nan 0.000 0.418 189 N N -1.110 117.642 118.700 0.086 0.000 2.664 189 N HA 0.416 5.156 4.740 0.000 0.000 0.287 189 N C 0.912 176.487 175.510 0.109 0.000 1.869 189 N CA 0.439 53.557 53.050 0.113 0.000 0.832 189 N CB 0.185 38.776 38.487 0.173 0.000 1.293 189 N HN 0.096 nan 8.380 nan 0.000 0.498 190 A N -0.202 122.661 122.820 0.071 0.000 2.119 190 A HA 0.078 4.398 4.320 0.000 0.000 0.217 190 A C 1.922 179.547 177.584 0.069 0.000 1.153 190 A CA 1.338 53.414 52.037 0.065 0.000 0.692 190 A CB -0.283 18.750 19.000 0.055 0.000 0.799 190 A HN 0.504 nan 8.150 nan 0.000 0.458 191 G N -1.621 107.215 108.800 0.060 0.000 2.650 191 G HA2 -0.078 3.883 3.960 0.000 0.000 0.214 191 G HA3 -0.078 3.883 3.960 0.000 0.000 0.214 191 G C 0.708 175.618 174.900 0.016 0.000 1.136 191 G CA 0.126 45.251 45.100 0.041 0.000 0.789 191 G HN 0.675 nan 8.290 nan 0.000 0.536 192 H N 1.850 120.871 119.070 -0.082 0.000 3.064 192 H HA 0.015 4.571 4.556 0.000 0.000 0.329 192 H C -1.012 174.211 175.328 -0.175 0.000 1.020 192 H CA -0.953 54.999 56.048 -0.160 0.000 1.402 192 H CB 1.755 31.308 29.762 -0.348 0.000 1.379 192 H HN 0.029 nan 8.280 nan 0.000 0.594 193 P HA -0.194 nan 4.420 nan 0.000 0.217 193 P C 1.255 178.534 177.300 -0.036 0.000 1.148 193 P CA 1.368 64.365 63.100 -0.172 0.000 0.828 193 P CB 0.412 31.974 31.700 -0.229 0.000 0.783 194 E N 0.255 120.522 120.200 0.111 0.000 2.072 194 E HA -0.111 4.239 4.350 0.000 0.000 0.191 194 E C 1.933 178.482 176.600 -0.085 0.000 0.985 194 E CA 1.022 57.423 56.400 0.002 0.000 0.801 194 E CB -1.152 28.517 29.700 -0.053 0.000 0.750 194 E HN -0.034 nan 8.360 nan 0.000 0.452 195 V N 1.072 120.890 119.914 -0.160 0.000 2.427 195 V HA -0.222 3.898 4.120 0.000 0.000 0.248 195 V C 2.382 178.473 176.094 -0.005 0.000 1.051 195 V CA 1.754 64.000 62.300 -0.089 0.000 1.048 195 V CB -0.557 31.210 31.823 -0.095 0.000 0.666 195 V HN 0.296 nan 8.190 nan 0.000 0.456 196 Q N 0.075 119.886 119.800 0.020 0.000 2.084 196 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 196 Q C 2.433 178.392 176.000 -0.069 0.000 0.978 196 Q CA 1.509 57.364 55.803 0.088 0.000 0.844 196 Q CB -0.345 28.490 28.738 0.161 0.000 0.898 196 Q HN 0.607 nan 8.270 nan 0.000 0.426 197 R N 0.095 120.537 120.500 -0.096 0.000 2.081 197 R HA -0.045 4.295 4.340 0.000 0.000 0.235 197 R C 2.433 178.612 176.300 -0.202 0.000 1.131 197 R CA 1.035 57.029 56.100 -0.178 0.000 0.960 197 R CB -0.332 29.905 30.300 -0.105 0.000 0.856 197 R HN 0.241 nan 8.270 nan 0.000 0.436 198 I N 0.600 121.101 120.570 -0.115 0.000 2.226 198 I HA -0.288 3.882 4.170 0.000 0.000 0.245 198 I C 2.257 178.309 176.117 -0.108 0.000 1.100 198 I CA 1.320 62.568 61.300 -0.088 0.000 1.374 198 I CB -0.224 37.759 38.000 -0.028 0.000 1.057 198 I HN 0.143 nan 8.210 nan 0.000 0.413 199 I N 0.559 121.074 120.570 -0.091 0.000 2.142 199 I HA -0.328 3.842 4.170 0.000 0.000 0.240 199 I C 2.668 178.633 176.117 -0.254 0.000 1.078 199 I CA 1.622 62.886 61.300 -0.061 0.000 1.343 199 I CB -0.405 37.651 38.000 0.094 0.000 1.046 199 I HN 0.302 nan 8.210 nan 0.000 0.405 200 E N 0.553 120.367 120.200 -0.644 0.000 2.038 200 E HA -0.238 4.112 4.350 0.000 0.000 0.195 200 E C 2.077 178.340 176.600 -0.561 0.000 1.000 200 E CA 2.169 57.902 56.400 -1.111 0.000 0.803 200 E CB 0.014 28.600 29.700 -1.857 0.000 0.750 200 E HN 0.399 nan 8.360 nan 0.000 0.448 201 T N 0.215 114.534 114.554 -0.390 0.000 2.746 201 T HA -0.111 4.239 4.350 0.000 0.000 0.267 201 T C 2.080 176.690 174.700 -0.150 0.000 1.039 201 T CA 1.319 63.279 62.100 -0.233 0.000 1.142 201 T CB -0.226 68.539 68.868 -0.172 0.000 0.866 201 T HN 0.107 nan 8.240 nan 0.000 0.444 202 S N 1.247 116.873 115.700 -0.124 0.000 2.370 202 S HA -0.036 4.434 4.470 0.000 0.000 0.226 202 S C 2.042 176.617 174.600 -0.042 0.000 1.033 202 S CA 0.955 59.121 58.200 -0.058 0.000 1.011 202 S CB -0.473 62.712 63.200 -0.025 0.000 0.852 202 S HN 0.425 nan 8.310 nan 0.000 0.457 203 I N 1.181 121.714 120.570 -0.062 0.000 2.163 203 I HA -0.241 3.929 4.170 0.000 0.000 0.243 203 I C 2.759 178.863 176.117 -0.022 0.000 1.085 203 I CA 1.382 62.666 61.300 -0.027 0.000 1.347 203 I CB -0.319 37.673 38.000 -0.014 0.000 1.044 203 I HN 0.217 nan 8.210 nan 0.000 0.408 204 R N 1.049 121.514 120.500 -0.060 0.000 2.096 204 R HA -0.158 4.182 4.340 0.000 0.000 0.235 204 R C 2.479 178.764 176.300 -0.025 0.000 1.127 204 R CA 1.394 57.469 56.100 -0.043 0.000 0.968 204 R CB -0.085 30.170 30.300 -0.075 0.000 0.861 204 R HN 0.282 nan 8.270 nan 0.000 0.440 205 R N 0.001 120.483 120.500 -0.030 0.000 2.081 205 R HA -0.093 4.247 4.340 0.000 0.000 0.235 205 R C 2.326 178.630 176.300 0.007 0.000 1.131 205 R CA 1.661 57.752 56.100 -0.013 0.000 0.960 205 R CB -0.326 29.964 30.300 -0.017 0.000 0.856 205 R HN 0.278 nan 8.270 nan 0.000 0.436 206 I N 0.471 121.052 120.570 0.018 0.000 2.179 206 I HA -0.272 3.898 4.170 0.000 0.000 0.242 206 I C 2.345 178.488 176.117 0.043 0.000 1.088 206 I CA 1.170 62.495 61.300 0.043 0.000 1.357 206 I CB -0.166 37.873 38.000 0.064 0.000 1.051 206 I HN 0.053 nan 8.210 nan 0.000 0.409 207 R N 0.893 121.415 120.500 0.036 0.000 2.120 207 R HA -0.049 4.291 4.340 0.000 0.000 0.234 207 R C 2.245 178.558 176.300 0.022 0.000 1.123 207 R CA 1.388 57.508 56.100 0.034 0.000 0.975 207 R CB -1.071 29.248 30.300 0.031 0.000 0.866 207 R HN 0.383 nan 8.270 nan 0.000 0.446 208 A N 0.917 123.745 122.820 0.013 0.000 2.070 208 A HA 0.007 4.327 4.320 0.000 0.000 0.220 208 A C 2.045 179.635 177.584 0.009 0.000 1.159 208 A CA 1.491 53.532 52.037 0.007 0.000 0.656 208 A CB -0.271 18.729 19.000 0.000 0.000 0.800 208 A HN 0.299 nan 8.150 nan 0.000 0.453 209 A N -1.652 121.177 122.820 0.015 0.000 2.251 209 A HA 0.423 4.743 4.320 0.000 0.000 0.209 209 A C 1.709 179.301 177.584 0.015 0.000 1.187 209 A CA 1.054 53.100 52.037 0.015 0.000 0.823 209 A CB -0.929 18.084 19.000 0.021 0.000 0.846 209 A HN 1.811 nan 8.150 nan 0.000 0.486 210 G N -0.572 108.238 108.800 0.016 0.000 2.160 210 G HA2 -0.228 3.732 3.960 0.000 0.000 0.251 210 G HA3 -0.228 3.732 3.960 0.000 0.000 0.251 210 G C 0.041 174.951 174.900 0.017 0.000 1.008 210 G CA 0.620 45.727 45.100 0.012 0.000 0.724 210 G HN 0.412 nan 8.290 nan 0.000 0.514 211 K N -0.168 120.252 120.400 0.034 0.000 2.238 211 K HA 0.841 5.161 4.320 0.000 0.000 0.239 211 K C 0.510 177.163 176.600 0.088 0.000 0.987 211 K CA -0.099 56.219 56.287 0.051 0.000 0.857 211 K CB 1.671 34.211 32.500 0.065 0.000 1.154 211 K HN 0.623 nan 8.250 nan 0.000 0.439 212 A N 0.598 123.493 122.820 0.124 0.000 2.340 212 A HA 0.615 4.935 4.320 0.000 0.000 0.268 212 A C -0.472 177.346 177.584 0.389 0.000 1.100 212 A CA -0.320 51.856 52.037 0.232 0.000 0.803 212 A CB 0.329 19.455 19.000 0.210 0.000 1.043 212 A HN 0.633 nan 8.150 nan 0.000 0.488 213 A N 1.299 124.299 122.820 0.300 0.000 2.318 213 A HA 0.724 5.044 4.320 0.000 0.000 0.317 213 A C 0.292 177.746 177.584 -0.217 0.000 1.159 213 A CA 0.111 52.219 52.037 0.120 0.000 0.799 213 A CB 0.809 19.844 19.000 0.058 0.000 1.194 213 A HN 1.682 nan 8.150 nan 0.000 0.479 214 G N 0.083 108.489 108.800 -0.656 0.000 2.473 214 G HA2 0.733 4.693 3.960 0.000 0.000 0.321 214 G HA3 0.733 4.693 3.960 0.000 0.000 0.321 214 G C -1.444 173.109 174.900 -0.578 0.000 1.200 214 G CA -0.558 43.740 45.100 -1.336 0.000 0.963 214 G HN 0.748 nan 8.290 nan 0.000 0.483 215 F N -0.235 119.360 119.950 -0.591 0.000 2.678 215 F HA 0.573 5.101 4.527 0.000 0.000 0.308 215 F C -1.738 173.967 175.800 -0.160 0.000 1.118 215 F CA -1.009 56.625 58.000 -0.610 0.000 0.959 215 F CB 2.221 41.053 39.000 -0.281 0.000 1.305 215 F HN 0.492 nan 8.300 nan 0.000 0.443 216 L N 4.329 125.184 121.223 -0.612 0.000 2.319 216 L HA 0.886 5.226 4.340 0.000 0.000 0.281 216 L C -1.287 175.357 176.870 -0.376 0.000 1.005 216 L CA -0.389 54.293 54.840 -0.263 0.000 0.828 216 L CB 1.075 42.898 42.059 -0.393 0.000 1.227 216 L HN 0.666 nan 8.230 nan 0.000 0.415 217 A N 4.666 127.481 122.820 -0.008 0.000 2.360 217 A HA 0.527 4.847 4.320 0.000 0.000 0.309 217 A C 0.753 178.344 177.584 0.012 0.000 1.311 217 A CA -0.033 52.062 52.037 0.097 0.000 0.805 217 A CB 0.717 19.895 19.000 0.296 0.000 1.144 217 A HN 1.163 nan 8.150 nan 0.000 0.486 218 V N -0.201 119.681 119.914 -0.055 0.000 2.970 218 V HA 0.270 4.390 4.120 0.000 0.000 0.260 218 V C 0.997 177.082 176.094 -0.015 0.000 1.100 218 V CA 1.311 63.580 62.300 -0.051 0.000 1.122 218 V CB -0.929 30.841 31.823 -0.088 0.000 0.721 218 V HN 1.101 nan 8.190 nan 0.000 0.483 219 A N 0.793 123.612 122.820 -0.002 0.000 2.260 219 A HA 0.713 5.033 4.320 0.000 0.000 0.308 219 A C -1.142 176.444 177.584 0.002 0.000 1.254 219 A CA -1.399 50.638 52.037 -0.001 0.000 0.874 219 A CB 0.956 19.953 19.000 -0.004 0.000 1.153 219 A HN 0.288 nan 8.150 nan 0.000 0.527 220 P HA -0.165 nan 4.420 nan 0.000 0.216 220 P C 0.493 177.773 177.300 -0.034 0.000 1.150 220 P CA 1.340 64.436 63.100 -0.006 0.000 0.843 220 P CB 0.291 31.988 31.700 -0.004 0.000 0.787 221 D N -1.500 118.873 120.400 -0.045 0.000 2.117 221 D HA -0.148 4.492 4.640 0.000 0.000 0.197 221 D C 1.775 178.003 176.300 -0.121 0.000 0.987 221 D CA 1.165 55.117 54.000 -0.079 0.000 0.829 221 D CB -0.644 40.114 40.800 -0.070 0.000 0.961 221 D HN 0.090 nan 8.370 nan 0.000 0.460 222 M N 0.730 120.278 119.600 -0.087 0.000 2.175 222 M HA 0.008 4.488 4.480 0.000 0.000 0.264 222 M C 1.841 178.062 176.300 -0.132 0.000 1.063 222 M CA 1.168 56.401 55.300 -0.111 0.000 1.119 222 M CB -0.263 32.343 32.600 0.009 0.000 1.377 222 M HN -0.027 nan 8.290 nan 0.000 0.415 223 A N -0.234 122.561 122.820 -0.043 0.000 1.877 223 A HA -0.192 4.128 4.320 0.000 0.000 0.216 223 A C 2.055 179.577 177.584 -0.105 0.000 1.186 223 A CA 1.669 53.694 52.037 -0.019 0.000 0.620 223 A CB -0.772 18.253 19.000 0.042 0.000 0.822 223 A HN 0.621 nan 8.150 nan 0.000 0.443 224 Q N -0.852 118.875 119.800 -0.121 0.000 2.124 224 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 224 Q C 2.149 177.987 176.000 -0.269 0.000 0.977 224 Q CA 1.880 57.595 55.803 -0.147 0.000 0.850 224 Q CB -0.414 28.252 28.738 -0.120 0.000 0.901 224 Q HN 0.801 nan 8.270 nan 0.000 0.429 225 Q N 0.342 119.903 119.800 -0.400 0.000 2.046 225 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 225 Q C 2.126 177.589 176.000 -0.896 0.000 0.975 225 Q CA 1.689 57.045 55.803 -0.745 0.000 0.836 225 Q CB -0.488 27.722 28.738 -0.880 0.000 0.896 225 Q HN 0.388 nan 8.270 nan 0.000 0.428 226 C N -0.218 118.697 119.300 -0.642 0.000 2.435 226 C HA -0.012 4.448 4.460 0.000 0.000 0.279 226 C C 2.548 177.409 174.990 -0.214 0.000 1.321 226 C CA 0.390 59.124 59.018 -0.474 0.000 1.752 226 C CB -1.155 26.147 27.740 -0.731 0.000 1.959 226 C HN 0.530 nan 8.230 nan 0.000 0.500 227 L N 1.164 122.283 121.223 -0.174 0.000 2.046 227 L HA -0.168 4.172 4.340 0.000 0.000 0.208 227 L C 2.885 179.719 176.870 -0.061 0.000 1.077 227 L CA 1.691 56.489 54.840 -0.069 0.000 0.747 227 L CB -0.737 41.295 42.059 -0.044 0.000 0.896 227 L HN 0.322 nan 8.230 nan 0.000 0.432 228 A N -0.840 121.894 122.820 -0.143 0.000 1.940 228 A HA -0.221 4.099 4.320 0.000 0.000 0.219 228 A C 1.872 179.489 177.584 0.054 0.000 1.176 228 A CA 1.337 53.315 52.037 -0.098 0.000 0.631 228 A CB -0.758 18.120 19.000 -0.203 0.000 0.814 228 A HN 0.551 nan 8.150 nan 0.000 0.446 229 W N -1.344 119.899 121.300 -0.095 0.000 2.800 229 W HA 0.319 4.979 4.660 0.000 0.000 0.249 229 W C 1.609 178.080 176.519 -0.080 0.000 1.294 229 W CA 0.692 57.978 57.345 -0.099 0.000 1.402 229 W CB -0.817 28.555 29.460 -0.146 0.000 1.126 229 W HN 0.619 nan 8.180 nan 0.000 0.652 230 G N -1.146 107.735 108.800 0.136 0.000 2.175 230 G HA2 -0.014 3.946 3.960 0.000 0.000 0.182 230 G HA3 -0.014 3.946 3.960 0.000 0.000 0.182 230 G C 0.374 175.310 174.900 0.060 0.000 1.003 230 G CA -0.377 44.770 45.100 0.078 0.000 0.666 230 G HN 0.375 nan 8.290 nan 0.000 0.506 231 A N 0.665 123.510 122.820 0.041 0.000 2.477 231 A HA 0.566 4.886 4.320 0.000 0.000 0.246 231 A C 1.140 178.769 177.584 0.074 0.000 1.078 231 A CA 0.932 52.986 52.037 0.027 0.000 0.770 231 A CB 0.215 19.200 19.000 -0.026 0.000 1.011 231 A HN 1.084 nan 8.150 nan 0.000 0.494 232 N N 0.433 119.206 118.700 0.121 0.000 2.143 232 N HA 0.102 4.842 4.740 0.000 0.000 0.222 232 N C -0.655 175.040 175.510 0.309 0.000 1.264 232 N CA -0.059 53.097 53.050 0.176 0.000 0.897 232 N CB 0.197 38.760 38.487 0.126 0.000 1.092 232 N HN 0.524 nan 8.380 nan 0.000 0.516 233 F N 0.095 120.155 119.950 0.184 0.000 2.434 233 F HA 0.763 5.290 4.527 0.000 0.000 0.367 233 F C -1.292 174.891 175.800 0.639 0.000 1.093 233 F CA -1.653 56.526 58.000 0.299 0.000 1.085 233 F CB 0.914 39.907 39.000 -0.012 0.000 1.322 233 F HN -0.272 nan 8.300 nan 0.000 0.452 234 V N 3.799 124.179 119.914 0.777 0.000 2.407 234 V HA 0.766 4.886 4.120 0.000 0.000 0.291 234 V C 0.204 176.650 176.094 0.588 0.000 1.018 234 V CA -0.925 61.724 62.300 0.581 0.000 0.842 234 V CB 1.204 33.226 31.823 0.332 0.000 0.996 234 V HN 1.041 nan 8.190 nan 0.000 0.426 235 A N 4.041 127.176 122.820 0.525 0.000 2.328 235 A HA 0.598 4.918 4.320 0.000 0.000 0.284 235 A C 0.678 178.345 177.584 0.137 0.000 1.160 235 A CA 0.002 52.138 52.037 0.165 0.000 0.818 235 A CB 1.082 20.227 19.000 0.241 0.000 1.087 235 A HN 1.520 nan 8.150 nan 0.000 0.504 236 V N 0.494 120.464 119.914 0.092 0.000 3.427 236 V HA 0.646 4.766 4.120 0.000 0.000 0.305 236 V C 0.541 176.668 176.094 0.055 0.000 1.412 236 V CA 0.504 62.865 62.300 0.102 0.000 1.086 236 V CB -0.648 31.265 31.823 0.150 0.000 0.964 236 V HN 1.524 nan 8.190 nan 0.000 0.439 237 G N -0.811 107.989 108.800 -0.001 0.000 2.466 237 G HA2 0.521 4.481 3.960 0.000 0.000 0.291 237 G HA3 0.521 4.481 3.960 0.000 0.000 0.291 237 G C -1.864 173.009 174.900 -0.044 0.000 1.460 237 G CA -0.234 44.852 45.100 -0.025 0.000 0.791 237 G HN 0.283 nan 8.290 nan 0.000 0.505 238 V N 1.619 121.512 119.914 -0.036 0.000 2.448 238 V HA 0.319 4.439 4.120 0.000 0.000 0.295 238 V C 1.009 177.114 176.094 0.017 0.000 1.025 238 V CA 0.024 62.332 62.300 0.014 0.000 0.859 238 V CB 1.671 33.472 31.823 -0.037 0.000 0.988 238 V HN 0.998 nan 8.190 nan 0.000 0.431 239 D N 3.168 123.578 120.400 0.016 0.000 2.144 239 D HA -0.210 4.430 4.640 0.000 0.000 0.199 239 D C 1.730 178.057 176.300 0.045 0.000 0.984 239 D CA 1.996 55.998 54.000 0.004 0.000 0.834 239 D CB -0.264 40.513 40.800 -0.037 0.000 0.955 239 D HN 0.654 nan 8.370 nan 0.000 0.465 240 T N -1.886 112.688 114.554 0.032 0.000 2.915 240 T HA -0.030 4.320 4.350 0.000 0.000 0.269 240 T C 2.239 177.005 174.700 0.110 0.000 1.071 240 T CA 0.836 62.965 62.100 0.047 0.000 1.132 240 T CB -0.389 68.486 68.868 0.011 0.000 0.878 240 T HN 0.114 nan 8.240 nan 0.000 0.479 241 M N 0.536 120.177 119.600 0.068 0.000 2.156 241 M HA 0.181 4.661 4.480 0.000 0.000 0.264 241 M C 2.297 178.641 176.300 0.073 0.000 1.067 241 M CA 1.329 56.662 55.300 0.056 0.000 1.131 241 M CB -0.490 32.118 32.600 0.013 0.000 1.368 241 M HN 0.198 nan 8.290 nan 0.000 0.416 242 L N -1.314 119.956 121.223 0.077 0.000 2.093 242 L HA -0.219 4.121 4.340 0.000 0.000 0.208 242 L C 2.575 179.515 176.870 0.116 0.000 1.085 242 L CA 1.321 56.209 54.840 0.080 0.000 0.755 242 L CB -0.846 41.259 42.059 0.077 0.000 0.904 242 L HN 0.258 nan 8.230 nan 0.000 0.435 243 Y N 0.839 121.147 120.300 0.013 0.000 2.089 243 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 243 Y C 2.861 178.770 175.900 0.016 0.000 1.139 243 Y CA 2.049 60.159 58.100 0.017 0.000 1.123 243 Y CB -0.219 38.250 38.460 0.016 0.000 0.980 243 Y HN 0.040 nan 8.280 nan 0.000 0.493 244 S N 0.314 116.122 115.700 0.181 0.000 2.370 244 S HA -0.205 4.265 4.470 0.000 0.000 0.226 244 S C 1.509 176.100 174.600 -0.014 0.000 1.033 244 S CA 1.488 59.722 58.200 0.057 0.000 1.011 244 S CB -0.450 62.812 63.200 0.103 0.000 0.852 244 S HN 0.545 nan 8.310 nan 0.000 0.457 245 D N 1.577 121.983 120.400 0.009 0.000 2.117 245 D HA 0.026 4.666 4.640 0.000 0.000 0.197 245 D C 2.133 178.417 176.300 -0.027 0.000 0.987 245 D CA 1.199 55.196 54.000 -0.004 0.000 0.829 245 D CB -0.462 40.344 40.800 0.009 0.000 0.961 245 D HN 0.385 nan 8.370 nan 0.000 0.460 246 A N 0.270 123.064 122.820 -0.043 0.000 1.898 246 A HA -0.113 4.207 4.320 0.000 0.000 0.216 246 A C 2.150 179.678 177.584 -0.093 0.000 1.181 246 A CA 0.861 52.864 52.037 -0.057 0.000 0.620 246 A CB -0.617 18.351 19.000 -0.054 0.000 0.819 246 A HN 0.143 nan 8.150 nan 0.000 0.442 247 L N 0.152 121.272 121.223 -0.172 0.000 2.046 247 L HA -0.174 4.166 4.340 0.000 0.000 0.208 247 L C 1.928 178.755 176.870 -0.072 0.000 1.077 247 L CA 2.025 56.762 54.840 -0.170 0.000 0.747 247 L CB -0.608 41.288 42.059 -0.272 0.000 0.896 247 L HN 0.312 nan 8.230 nan 0.000 0.432 248 D N -1.024 119.345 120.400 -0.052 0.000 2.117 248 D HA -0.188 4.452 4.640 0.000 0.000 0.197 248 D C 2.279 178.576 176.300 -0.006 0.000 0.987 248 D CA 0.995 54.984 54.000 -0.018 0.000 0.829 248 D CB -0.077 40.716 40.800 -0.013 0.000 0.961 248 D HN 0.410 nan 8.370 nan 0.000 0.460 249 Q N -0.195 119.597 119.800 -0.013 0.000 2.119 249 Q HA -0.115 4.226 4.340 0.000 0.000 0.201 249 Q C 2.164 178.167 176.000 0.004 0.000 0.972 249 Q CA 0.976 56.773 55.803 -0.010 0.000 0.847 249 Q CB 0.077 28.808 28.738 -0.013 0.000 0.903 249 Q HN -0.012 nan 8.270 nan 0.000 0.433 250 R N 0.835 121.350 120.500 0.025 0.000 2.075 250 R HA -0.131 4.209 4.340 0.000 0.000 0.232 250 R C 1.924 178.335 176.300 0.185 0.000 1.126 250 R CA 1.058 57.214 56.100 0.093 0.000 0.963 250 R CB -0.739 29.610 30.300 0.081 0.000 0.858 250 R HN 0.257 nan 8.270 nan 0.000 0.435 251 L N 0.395 121.695 121.223 0.129 0.000 2.083 251 L HA 0.034 4.374 4.340 0.000 0.000 0.209 251 L C 2.029 178.989 176.870 0.150 0.000 1.083 251 L CA 2.224 57.167 54.840 0.172 0.000 0.752 251 L CB -0.971 41.132 42.059 0.075 0.000 0.899 251 L HN 0.277 nan 8.230 nan 0.000 0.433 252 A N -0.878 121.972 122.820 0.050 0.000 2.070 252 A HA -0.201 4.119 4.320 0.000 0.000 0.220 252 A C 2.180 179.715 177.584 -0.081 0.000 1.159 252 A CA 1.797 53.831 52.037 -0.004 0.000 0.656 252 A CB -0.667 18.321 19.000 -0.020 0.000 0.800 252 A HN 0.578 nan 8.150 nan 0.000 0.453 253 M N -1.937 117.556 119.600 -0.179 0.000 2.460 253 M HA 0.017 4.497 4.480 0.000 0.000 0.263 253 M C 0.507 176.345 176.300 -0.770 0.000 1.071 253 M CA 1.103 56.097 55.300 -0.510 0.000 1.096 253 M CB -0.106 32.053 32.600 -0.734 0.000 1.408 253 M HN 0.475 nan 8.290 nan 0.000 0.463 254 F N -1.031 118.912 119.950 -0.012 0.000 2.706 254 F HA 0.217 4.744 4.527 0.000 0.000 0.313 254 F C 1.534 177.328 175.800 -0.009 0.000 1.096 254 F CA -0.088 57.906 58.000 -0.010 0.000 1.219 254 F CB 0.348 39.342 39.000 -0.011 0.000 1.051 254 F HN -0.149 nan 8.300 nan 0.000 0.568 255 K N -0.020 120.431 120.400 0.085 0.000 2.440 255 K HA 0.366 4.686 4.320 0.000 0.000 0.207 255 K C 0.212 176.819 176.600 0.010 0.000 1.112 255 K CA 0.440 56.760 56.287 0.054 0.000 1.036 255 K CB 0.876 33.408 32.500 0.054 0.000 0.935 255 K HN 0.244 nan 8.250 nan 0.000 0.564 256 S N 0.000 115.685 115.700 -0.024 0.000 2.498 256 S HA 0.000 4.470 4.470 0.000 0.000 0.327 256 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 256 S CB 0.000 63.181 63.200 -0.033 0.000 0.593 256 S HN 0.000 nan 8.310 nan 0.000 0.517