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 2hh1_1_H DATA FIRST_RESID 8 DATA SEQUENCE GNFDLASLAI YSFWIFLAGL IYYLQTENMR EGYPLENEDG TPAANQGPFP DATA SEQUENCE LPKPKTFILP HGRGTLTVPG PESEDRPIAL ARTAVSEGFP HAPTGDPMKD DATA SEQUENCE GVGPASWVAR RDLPELDGHG HNKIKPMKAA AGFHVSAGKN PIGLPVRGCD DATA SEQUENCE LEIAGKVVDI WVDIPEQMAR FLEVELKDGS TRLLPMQMVK VQSNRVHVNA DATA SEQUENCE LSSDLFAGIP TIKSPTEVTL LEEDKICGYV AGGLMYAAPK RKSV 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G C 0.000 174.864 174.900 -0.060 0.000 0.946 8 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 9 N N -1.571 117.069 118.700 -0.100 0.000 1.893 9 N HA 0.013 4.753 4.740 0.000 0.000 0.232 9 N C 1.296 176.874 175.510 0.114 0.000 1.392 9 N CA 0.028 53.062 53.050 -0.027 0.000 0.801 9 N CB 0.296 38.688 38.487 -0.158 0.000 1.084 9 N HN 0.445 nan 8.380 nan 0.000 0.479 10 F N 2.017 121.954 119.950 -0.021 0.000 2.738 10 F HA 0.323 4.850 4.527 0.000 0.000 0.301 10 F C -0.169 175.630 175.800 -0.002 0.000 1.269 10 F CA -1.031 56.963 58.000 -0.010 0.000 1.441 10 F CB -1.725 37.269 39.000 -0.010 0.000 1.101 10 F HN -0.102 nan 8.300 nan 0.000 0.545 11 D N -0.201 120.393 120.400 0.324 0.000 2.629 11 D HA 0.290 4.930 4.640 0.000 0.000 0.250 11 D C 0.623 176.992 176.300 0.114 0.000 1.126 11 D CA -0.717 53.380 54.000 0.161 0.000 0.852 11 D CB 1.428 42.335 40.800 0.178 0.000 1.335 11 D HN -0.045 nan 8.370 nan 0.000 0.518 12 L N 4.143 125.410 121.223 0.072 0.000 2.079 12 L HA 0.020 4.360 4.340 0.000 0.000 0.210 12 L C 2.071 178.982 176.870 0.068 0.000 1.081 12 L CA 2.406 57.283 54.840 0.062 0.000 0.752 12 L CB -0.608 41.474 42.059 0.037 0.000 0.896 12 L HN 0.717 nan 8.230 nan 0.000 0.433 13 A N -2.138 120.721 122.820 0.064 0.000 1.930 13 A HA -0.142 4.178 4.320 0.000 0.000 0.217 13 A C 2.414 180.057 177.584 0.098 0.000 1.175 13 A CA 1.739 53.815 52.037 0.065 0.000 0.627 13 A CB -0.722 18.309 19.000 0.052 0.000 0.815 13 A HN 0.458 nan 8.150 nan 0.000 0.443 14 S N -0.561 115.205 115.700 0.111 0.000 2.383 14 S HA -0.108 4.362 4.470 0.000 0.000 0.227 14 S C 1.846 176.545 174.600 0.164 0.000 1.026 14 S CA 1.338 59.618 58.200 0.133 0.000 0.981 14 S CB -0.346 62.919 63.200 0.108 0.000 0.818 14 S HN 0.509 nan 8.310 nan 0.000 0.472 15 L N 1.864 123.171 121.223 0.140 0.000 2.093 15 L HA 0.052 4.392 4.340 0.000 0.000 0.208 15 L C 2.244 179.243 176.870 0.215 0.000 1.085 15 L CA 1.797 56.740 54.840 0.173 0.000 0.755 15 L CB -0.925 41.208 42.059 0.123 0.000 0.904 15 L HN 0.229 nan 8.230 nan 0.000 0.435 16 A N -0.651 122.261 122.820 0.152 0.000 1.898 16 A HA -0.163 4.157 4.320 0.000 0.000 0.216 16 A C 2.252 179.936 177.584 0.166 0.000 1.181 16 A CA 1.837 53.950 52.037 0.126 0.000 0.620 16 A CB -0.819 18.222 19.000 0.067 0.000 0.819 16 A HN 0.461 nan 8.150 nan 0.000 0.442 17 I N -1.864 118.821 120.570 0.191 0.000 2.353 17 I HA -0.125 4.045 4.170 0.000 0.000 0.248 17 I C 2.175 178.519 176.117 0.378 0.000 1.119 17 I CA 1.222 62.655 61.300 0.222 0.000 1.417 17 I CB -0.473 37.666 38.000 0.230 0.000 1.078 17 I HN 0.490 nan 8.210 nan 0.000 0.421 18 Y N 0.843 121.307 120.300 0.274 0.000 2.128 18 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 18 Y C 2.597 178.643 175.900 0.243 0.000 1.154 18 Y CA 2.156 60.429 58.100 0.288 0.000 1.149 18 Y CB -0.701 37.864 38.460 0.175 0.000 0.976 18 Y HN 0.178 nan 8.280 nan 0.000 0.505 19 S N 0.408 116.203 115.700 0.159 0.000 2.370 19 S HA -0.227 4.243 4.470 0.000 0.000 0.226 19 S C 1.770 176.388 174.600 0.030 0.000 1.033 19 S CA 1.456 59.676 58.200 0.033 0.000 1.011 19 S CB -0.971 62.296 63.200 0.112 0.000 0.852 19 S HN 0.594 nan 8.310 nan 0.000 0.457 20 F N 0.959 120.886 119.950 -0.038 0.000 2.126 20 F HA -0.131 4.396 4.527 0.000 0.000 0.299 20 F C 1.807 177.539 175.800 -0.114 0.000 1.096 20 F CA 1.247 59.187 58.000 -0.099 0.000 1.255 20 F CB -0.474 38.364 39.000 -0.271 0.000 0.997 20 F HN 0.224 nan 8.300 nan 0.000 0.479 21 W N 0.334 121.657 121.300 0.039 0.000 2.363 21 W HA -0.148 4.512 4.660 0.000 0.000 0.296 21 W C 2.372 178.779 176.519 -0.188 0.000 1.212 21 W CA 1.163 58.471 57.345 -0.061 0.000 1.260 21 W CB -0.487 28.979 29.460 0.009 0.000 1.131 21 W HN 0.000 nan 8.180 nan 0.000 0.530 22 I N -0.970 119.581 120.570 -0.031 0.000 2.202 22 I HA -0.313 3.857 4.170 0.000 0.000 0.242 22 I C 2.307 178.363 176.117 -0.103 0.000 1.091 22 I CA 1.290 62.526 61.300 -0.106 0.000 1.368 22 I CB -0.721 37.156 38.000 -0.204 0.000 1.058 22 I HN -0.065 nan 8.210 nan 0.000 0.410 23 F N 1.347 121.142 119.950 -0.259 0.000 2.126 23 F HA -0.267 4.260 4.527 0.000 0.000 0.299 23 F C 2.156 177.758 175.800 -0.329 0.000 1.096 23 F CA 1.636 59.461 58.000 -0.291 0.000 1.255 23 F CB -0.319 38.468 39.000 -0.354 0.000 0.997 23 F HN -0.042 nan 8.300 nan 0.000 0.479 24 L N 0.736 121.562 121.223 -0.662 0.000 2.093 24 L HA 0.033 4.373 4.340 0.000 0.000 0.208 24 L C 2.482 179.174 176.870 -0.297 0.000 1.085 24 L CA 1.874 56.344 54.840 -0.616 0.000 0.755 24 L CB -1.330 40.430 42.059 -0.499 0.000 0.904 24 L HN 0.181 nan 8.230 nan 0.000 0.435 25 A N -0.437 122.299 122.820 -0.141 0.000 1.908 25 A HA -0.140 4.180 4.320 0.000 0.000 0.218 25 A C 2.336 179.885 177.584 -0.059 0.000 1.181 25 A CA 1.734 53.746 52.037 -0.043 0.000 0.627 25 A CB -1.607 17.386 19.000 -0.013 0.000 0.818 25 A HN 0.521 nan 8.150 nan 0.000 0.445 26 G N -0.556 108.149 108.800 -0.159 0.000 2.408 26 G HA2 -0.080 3.880 3.960 0.000 0.000 0.217 26 G HA3 -0.080 3.880 3.960 0.000 0.000 0.217 26 G C 1.479 176.335 174.900 -0.074 0.000 1.150 26 G CA 1.131 46.170 45.100 -0.101 0.000 0.776 26 G HN 0.483 nan 8.290 nan 0.000 0.542 27 L N 0.639 121.656 121.223 -0.343 0.000 2.027 27 L HA 0.126 4.466 4.340 0.000 0.000 0.206 27 L C 2.646 179.505 176.870 -0.019 0.000 1.074 27 L CA 1.359 56.034 54.840 -0.276 0.000 0.745 27 L CB -0.400 41.279 42.059 -0.634 0.000 0.898 27 L HN 0.237 nan 8.230 nan 0.000 0.433 28 I N -1.666 118.882 120.570 -0.036 0.000 2.226 28 I HA -0.333 3.837 4.170 0.000 0.000 0.245 28 I C 2.346 178.505 176.117 0.070 0.000 1.100 28 I CA 1.555 62.867 61.300 0.019 0.000 1.374 28 I CB -0.458 37.571 38.000 0.048 0.000 1.057 28 I HN 0.346 nan 8.210 nan 0.000 0.413 29 Y N 0.876 121.216 120.300 0.067 0.000 2.097 29 Y HA -0.411 4.139 4.550 0.000 0.000 0.282 29 Y C 2.634 178.564 175.900 0.050 0.000 1.152 29 Y CA 2.121 60.327 58.100 0.176 0.000 1.136 29 Y CB -0.818 37.752 38.460 0.184 0.000 0.975 29 Y HN 0.271 nan 8.280 nan 0.000 0.498 30 Y N 0.211 120.532 120.300 0.036 0.000 2.097 30 Y HA -0.303 4.247 4.550 0.000 0.000 0.282 30 Y C 2.113 177.916 175.900 -0.162 0.000 1.152 30 Y CA 2.229 60.285 58.100 -0.072 0.000 1.136 30 Y CB -0.841 37.613 38.460 -0.010 0.000 0.975 30 Y HN 0.173 nan 8.280 nan 0.000 0.498 31 L N 0.139 121.175 121.223 -0.311 0.000 2.042 31 L HA -0.260 4.080 4.340 0.000 0.000 0.210 31 L C 2.645 179.259 176.870 -0.426 0.000 1.076 31 L CA 1.843 56.448 54.840 -0.391 0.000 0.749 31 L CB -0.708 41.262 42.059 -0.149 0.000 0.893 31 L HN 0.310 nan 8.230 nan 0.000 0.432 32 Q N 0.134 119.648 119.800 -0.476 0.000 2.079 32 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 32 Q C 2.224 177.839 176.000 -0.643 0.000 0.974 32 Q CA 2.493 57.908 55.803 -0.648 0.000 0.840 32 Q CB -0.429 27.631 28.738 -1.130 0.000 0.898 32 Q HN 0.597 nan 8.270 nan 0.000 0.430 33 T N -1.639 112.538 114.554 -0.629 0.000 2.821 33 T HA -0.096 4.254 4.350 0.000 0.000 0.267 33 T C 1.518 175.968 174.700 -0.418 0.000 1.046 33 T CA 1.148 62.946 62.100 -0.504 0.000 1.139 33 T CB -0.335 68.259 68.868 -0.456 0.000 0.871 33 T HN 0.185 nan 8.240 nan 0.000 0.454 34 E N 1.889 121.802 120.200 -0.478 0.000 2.118 34 E HA -0.086 4.264 4.350 0.000 0.000 0.195 34 E C 1.879 178.319 176.600 -0.266 0.000 0.992 34 E CA 0.794 56.962 56.400 -0.387 0.000 0.804 34 E CB -0.467 28.916 29.700 -0.528 0.000 0.741 34 E HN 0.617 nan 8.360 nan 0.000 0.458 35 N N -0.014 118.511 118.700 -0.292 0.000 2.515 35 N HA 0.013 4.753 4.740 0.000 0.000 0.191 35 N C 0.807 176.202 175.510 -0.190 0.000 1.182 35 N CA 0.285 53.213 53.050 -0.203 0.000 0.879 35 N CB 0.123 38.493 38.487 -0.194 0.000 0.984 35 N HN 0.230 nan 8.380 nan 0.000 0.453 36 M N -0.456 118.968 119.600 -0.294 0.000 2.475 36 M HA 0.200 4.680 4.480 0.000 0.000 0.283 36 M C 1.078 177.303 176.300 -0.125 0.000 1.165 36 M CA -0.045 55.025 55.300 -0.383 0.000 0.976 36 M CB 0.498 32.614 32.600 -0.807 0.000 1.428 36 M HN -0.125 nan 8.290 nan 0.000 0.495 37 R N 0.740 121.206 120.500 -0.057 0.000 2.307 37 R HA 0.091 4.431 4.340 0.000 0.000 0.199 37 R C -0.099 176.237 176.300 0.059 0.000 1.000 37 R CA 0.701 56.804 56.100 0.005 0.000 1.023 37 R CB 0.272 30.584 30.300 0.020 0.000 0.908 37 R HN 0.352 nan 8.270 nan 0.000 0.473 38 E N -0.821 119.434 120.200 0.091 0.000 2.292 38 E HA 0.288 4.638 4.350 0.000 0.000 0.272 38 E C 0.004 176.698 176.600 0.156 0.000 0.881 38 E CA -0.188 56.268 56.400 0.094 0.000 0.754 38 E CB 2.088 31.819 29.700 0.052 0.000 1.201 38 E HN 0.150 nan 8.360 nan 0.000 0.425 39 G N 1.747 110.596 108.800 0.081 0.000 2.213 39 G HA2 -0.261 3.699 3.960 0.000 0.000 0.236 39 G HA3 -0.261 3.699 3.960 0.000 0.000 0.236 39 G C -0.469 174.357 174.900 -0.123 0.000 0.991 39 G CA -0.050 45.029 45.100 -0.035 0.000 0.629 39 G HN 0.403 nan 8.290 nan 0.000 0.517 40 Y N 0.954 121.241 120.300 -0.022 0.000 2.509 40 Y HA 0.610 5.160 4.550 0.000 0.000 0.341 40 Y C -1.995 173.898 175.900 -0.013 0.000 1.038 40 Y CA -2.313 55.776 58.100 -0.018 0.000 1.089 40 Y CB 1.613 40.061 38.460 -0.021 0.000 1.241 40 Y HN -0.049 nan 8.280 nan 0.000 0.468 41 P HA 0.106 nan 4.420 nan 0.000 0.269 41 P C -0.638 176.666 177.300 0.006 0.000 1.209 41 P CA -0.200 62.984 63.100 0.140 0.000 0.776 41 P CB 0.519 32.268 31.700 0.082 0.000 0.876 42 L N 1.589 122.790 121.223 -0.036 0.000 2.506 42 L HA 0.052 4.392 4.340 0.000 0.000 0.281 42 L C 1.079 177.911 176.870 -0.064 0.000 1.228 42 L CA 0.745 55.506 54.840 -0.132 0.000 0.850 42 L CB -0.258 41.742 42.059 -0.099 0.000 1.110 42 L HN 0.393 nan 8.230 nan 0.000 0.496 43 E N 1.454 121.605 120.200 -0.082 0.000 2.277 43 E HA 0.330 4.680 4.350 0.000 0.000 0.266 43 E C -0.898 175.673 176.600 -0.047 0.000 0.901 43 E CA -0.997 55.370 56.400 -0.056 0.000 0.782 43 E CB 1.601 31.261 29.700 -0.067 0.000 1.228 43 E HN 0.510 nan 8.360 nan 0.000 0.424 44 N N 1.157 119.839 118.700 -0.031 0.000 2.354 44 N HA -0.006 4.734 4.740 0.000 0.000 0.246 44 N C 0.681 176.170 175.510 -0.036 0.000 1.285 44 N CA 0.154 53.191 53.050 -0.022 0.000 0.925 44 N CB 0.514 38.997 38.487 -0.007 0.000 1.174 44 N HN 0.528 nan 8.380 nan 0.000 0.478 45 E N -0.015 120.174 120.200 -0.020 0.000 2.204 45 E HA -0.198 4.152 4.350 0.000 0.000 0.195 45 E C 0.338 176.898 176.600 -0.067 0.000 0.990 45 E CA 1.098 57.468 56.400 -0.049 0.000 0.821 45 E CB -0.057 29.673 29.700 0.049 0.000 0.750 45 E HN 0.563 nan 8.360 nan 0.000 0.477 46 D N -0.766 119.615 120.400 -0.030 0.000 2.349 46 D HA 0.007 4.647 4.640 0.000 0.000 0.224 46 D C 1.276 177.552 176.300 -0.041 0.000 1.029 46 D CA 0.747 54.729 54.000 -0.031 0.000 0.879 46 D CB 0.162 40.955 40.800 -0.011 0.000 0.906 46 D HN 0.199 nan 8.370 nan 0.000 0.528 47 G N -0.066 108.704 108.800 -0.051 0.000 2.176 47 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 47 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 47 G C 0.537 175.416 174.900 -0.034 0.000 0.979 47 G CA 0.586 45.656 45.100 -0.050 0.000 0.641 47 G HN 0.817 nan 8.290 nan 0.000 0.530 48 T N -0.797 113.742 114.554 -0.024 0.000 2.849 48 T HA 0.629 4.979 4.350 0.000 0.000 0.284 48 T C -2.597 172.095 174.700 -0.014 0.000 1.004 48 T CA -1.465 60.626 62.100 -0.015 0.000 1.021 48 T CB 2.049 70.912 68.868 -0.008 0.000 1.013 48 T HN 0.058 nan 8.240 nan 0.000 0.527 49 P HA 0.378 nan 4.420 nan 0.000 0.271 49 P C -0.446 176.855 177.300 0.001 0.000 1.226 49 P CA -0.339 62.761 63.100 -0.001 0.000 0.765 49 P CB 0.154 31.859 31.700 0.007 0.000 0.835 50 A N 3.613 126.433 122.820 0.000 0.000 2.406 50 A HA 0.419 4.739 4.320 0.000 0.000 0.243 50 A C 1.615 179.208 177.584 0.014 0.000 1.082 50 A CA 0.395 52.435 52.037 0.004 0.000 0.786 50 A CB -0.168 18.831 19.000 -0.000 0.000 1.029 50 A HN 0.558 nan 8.150 nan 0.000 0.495 51 A N 1.199 124.027 122.820 0.014 0.000 1.897 51 A HA -0.023 4.297 4.320 0.000 0.000 0.215 51 A C 1.176 178.773 177.584 0.022 0.000 1.181 51 A CA 1.584 53.630 52.037 0.016 0.000 0.620 51 A CB -0.516 18.491 19.000 0.012 0.000 0.821 51 A HN 0.916 nan 8.150 nan 0.000 0.443 52 N N 0.222 118.936 118.700 0.024 0.000 2.589 52 N HA 0.187 4.927 4.740 0.000 0.000 0.232 52 N C 0.444 175.985 175.510 0.050 0.000 1.015 52 N CA -0.308 52.761 53.050 0.032 0.000 0.931 52 N CB 0.542 39.045 38.487 0.026 0.000 1.150 52 N HN 0.106 nan 8.380 nan 0.000 0.512 53 Q N 2.318 122.156 119.800 0.063 0.000 2.472 53 Q HA 0.180 4.520 4.340 0.000 0.000 0.208 53 Q C 0.780 176.860 176.000 0.132 0.000 0.958 53 Q CA 0.649 56.516 55.803 0.106 0.000 0.932 53 Q CB -0.064 28.734 28.738 0.100 0.000 1.007 53 Q HN 0.839 nan 8.270 nan 0.000 0.508 54 G N 1.687 110.544 108.800 0.094 0.000 2.712 54 G HA2 -0.157 3.804 3.960 0.000 0.000 0.683 54 G HA3 -0.157 3.804 3.960 0.000 0.000 0.683 54 G C -2.120 172.802 174.900 0.036 0.000 1.320 54 G CA -0.284 44.874 45.100 0.098 0.000 0.847 54 G HN 0.128 nan 8.290 nan 0.000 0.553 55 P HA 0.297 nan 4.420 nan 0.000 0.255 55 P C 0.031 177.175 177.300 -0.260 0.000 1.248 55 P CA 0.314 63.304 63.100 -0.184 0.000 0.807 55 P CB 0.108 31.627 31.700 -0.302 0.000 1.150 56 F N 3.259 123.207 119.950 -0.004 0.000 2.410 56 F HA 0.413 4.940 4.527 0.000 0.000 0.349 56 F C -1.631 174.104 175.800 -0.108 0.000 1.117 56 F CA -2.495 55.456 58.000 -0.083 0.000 1.104 56 F CB 0.621 39.489 39.000 -0.219 0.000 1.122 56 F HN -0.124 nan 8.300 nan 0.000 0.483 57 P HA 0.289 nan 4.420 nan 0.000 0.281 57 P C -0.674 176.598 177.300 -0.048 0.000 1.264 57 P CA -0.581 62.534 63.100 0.025 0.000 0.824 57 P CB 1.259 32.993 31.700 0.057 0.000 1.092 58 L N 2.199 123.395 121.223 -0.045 0.000 2.453 58 L HA 0.187 4.527 4.340 0.000 0.000 0.272 58 L C -1.449 175.382 176.870 -0.065 0.000 1.182 58 L CA -1.460 53.334 54.840 -0.077 0.000 0.858 58 L CB -0.119 41.922 42.059 -0.030 0.000 1.120 58 L HN 0.341 nan 8.230 nan 0.000 0.474 59 P HA 0.045 nan 4.420 nan 0.000 0.274 59 P C -0.829 176.452 177.300 -0.032 0.000 1.246 59 P CA -0.638 62.422 63.100 -0.066 0.000 0.795 59 P CB 0.601 32.240 31.700 -0.101 0.000 1.006 60 K N 1.987 122.379 120.400 -0.013 0.000 2.511 60 K HA 0.057 4.377 4.320 0.000 0.000 0.280 60 K C -1.792 174.796 176.600 -0.021 0.000 1.008 60 K CA -0.970 55.312 56.287 -0.008 0.000 1.050 60 K CB -0.376 32.125 32.500 0.002 0.000 0.889 60 K HN 0.349 nan 8.250 nan 0.000 0.484 61 P HA -0.027 nan 4.420 nan 0.000 0.269 61 P C -1.240 176.030 177.300 -0.050 0.000 1.215 61 P CA 0.185 63.271 63.100 -0.024 0.000 0.780 61 P CB 0.508 32.202 31.700 -0.010 0.000 0.898 62 K N -0.118 120.232 120.400 -0.083 0.000 2.340 62 K HA 0.652 4.972 4.320 0.000 0.000 0.244 62 K C -1.106 175.388 176.600 -0.176 0.000 0.973 62 K CA -0.736 55.452 56.287 -0.165 0.000 0.828 62 K CB 1.291 33.625 32.500 -0.276 0.000 1.226 62 K HN 0.210 nan 8.250 nan 0.000 0.437 63 T N 2.369 116.800 114.554 -0.206 0.000 2.786 63 T HA 0.387 4.737 4.350 0.000 0.000 0.283 63 T C -0.914 173.669 174.700 -0.194 0.000 0.992 63 T CA -0.513 61.511 62.100 -0.126 0.000 0.954 63 T CB 0.016 68.857 68.868 -0.045 0.000 0.934 63 T HN 0.346 nan 8.240 nan 0.000 0.440 64 F N 2.768 122.718 119.950 -0.001 0.000 2.420 64 F HA 0.437 4.964 4.527 0.000 0.000 0.352 64 F C 0.804 176.601 175.800 -0.005 0.000 1.108 64 F CA -1.026 56.972 58.000 -0.003 0.000 1.162 64 F CB 0.452 39.451 39.000 -0.001 0.000 1.118 64 F HN 0.356 nan 8.300 nan 0.000 0.510 65 I N 5.370 126.032 120.570 0.153 0.000 2.312 65 I HA 0.191 4.361 4.170 0.000 0.000 0.291 65 I C -0.324 175.836 176.117 0.071 0.000 1.031 65 I CA -0.349 60.998 61.300 0.080 0.000 1.293 65 I CB 0.476 38.495 38.000 0.031 0.000 1.403 65 I HN 0.380 nan 8.210 nan 0.000 0.484 66 L N 8.245 129.499 121.223 0.052 0.000 2.375 66 L HA 0.447 4.787 4.340 0.000 0.000 0.271 66 L C -1.931 174.920 176.870 -0.032 0.000 1.107 66 L CA -1.887 52.966 54.840 0.023 0.000 0.806 66 L CB 0.116 42.194 42.059 0.031 0.000 1.146 66 L HN 0.357 nan 8.230 nan 0.000 0.447 67 P HA 0.021 nan 4.420 nan 0.000 0.273 67 P C -0.517 176.634 177.300 -0.249 0.000 1.250 67 P CA -0.061 62.849 63.100 -0.318 0.000 0.793 67 P CB 0.231 31.599 31.700 -0.553 0.000 1.011 68 H N -0.586 118.480 119.070 -0.007 0.000 2.791 68 H HA -0.184 4.372 4.556 0.000 0.000 0.302 68 H C 1.181 176.505 175.328 -0.007 0.000 1.198 68 H CA 1.096 57.137 56.048 -0.013 0.000 1.145 68 H CB -2.359 27.392 29.762 -0.017 0.000 1.385 68 H HN 0.950 nan 8.280 nan 0.000 0.409 69 G N 0.156 108.984 108.800 0.048 0.000 2.168 69 G HA2 -0.407 3.553 3.960 0.000 0.000 0.257 69 G HA3 -0.407 3.553 3.960 0.000 0.000 0.257 69 G C 1.233 176.158 174.900 0.042 0.000 0.997 69 G CA 0.521 45.644 45.100 0.038 0.000 0.708 69 G HN 0.497 nan 8.290 nan 0.000 0.520 70 R N 0.327 120.857 120.500 0.050 0.000 2.323 70 R HA 0.309 4.649 4.340 0.000 0.000 0.198 70 R C 1.841 178.162 176.300 0.036 0.000 0.988 70 R CA 1.319 57.447 56.100 0.047 0.000 1.041 70 R CB -0.387 29.950 30.300 0.061 0.000 0.926 70 R HN 1.562 nan 8.270 nan 0.000 0.476 71 G N 0.480 109.299 108.800 0.030 0.000 2.481 71 G HA2 -0.291 3.669 3.960 0.000 0.000 0.230 71 G HA3 -0.291 3.669 3.960 0.000 0.000 0.230 71 G C -0.265 174.658 174.900 0.040 0.000 1.210 71 G CA -0.137 44.982 45.100 0.031 0.000 0.936 71 G HN 0.357 nan 8.290 nan 0.000 0.583 72 T N -2.466 112.117 114.554 0.049 0.000 2.864 72 T HA 0.730 5.080 4.350 0.000 0.000 0.299 72 T C -1.143 173.609 174.700 0.087 0.000 1.166 72 T CA -0.012 62.132 62.100 0.073 0.000 1.007 72 T CB 2.180 71.085 68.868 0.061 0.000 1.219 72 T HN 1.972 nan 8.240 nan 0.000 0.506 73 L N 0.851 122.160 121.223 0.142 0.000 2.381 73 L HA 0.737 5.077 4.340 0.000 0.000 0.274 73 L C -0.815 176.173 176.870 0.197 0.000 0.988 73 L CA -0.055 54.877 54.840 0.153 0.000 0.824 73 L CB 2.130 44.281 42.059 0.154 0.000 1.263 73 L HN 0.946 nan 8.230 nan 0.000 0.410 74 T N 5.168 119.795 114.554 0.121 0.000 2.791 74 T HA 0.690 5.041 4.350 0.000 0.000 0.288 74 T C -0.873 173.878 174.700 0.086 0.000 0.999 74 T CA -0.361 61.791 62.100 0.087 0.000 0.952 74 T CB 1.052 69.946 68.868 0.043 0.000 0.938 74 T HN 0.575 nan 8.240 nan 0.000 0.444 75 V N 2.433 122.403 119.914 0.093 0.000 2.709 75 V HA 0.744 4.864 4.120 0.000 0.000 0.308 75 V C -3.082 173.036 176.094 0.040 0.000 1.062 75 V CA -3.291 59.058 62.300 0.082 0.000 0.901 75 V CB 1.755 33.657 31.823 0.133 0.000 1.003 75 V HN 0.453 nan 8.190 nan 0.000 0.425 76 P HA 0.544 nan 4.420 nan 0.000 0.271 76 P C 0.184 177.505 177.300 0.034 0.000 1.218 76 P CA 0.578 63.698 63.100 0.034 0.000 0.780 76 P CB 1.066 32.779 31.700 0.021 0.000 0.901 77 G N 1.592 110.416 108.800 0.039 0.000 2.788 77 G HA2 0.575 4.535 3.960 0.000 0.000 0.293 77 G HA3 0.575 4.535 3.960 0.000 0.000 0.293 77 G C -3.021 171.898 174.900 0.030 0.000 1.392 77 G CA -1.373 43.746 45.100 0.033 0.000 0.810 77 G HN 0.204 nan 8.290 nan 0.000 0.508 78 P HA 0.184 nan 4.420 nan 0.000 0.258 78 P C -0.476 176.834 177.300 0.015 0.000 1.187 78 P CA 0.309 63.420 63.100 0.018 0.000 0.767 78 P CB 0.539 32.248 31.700 0.015 0.000 0.770 79 E N 1.608 121.815 120.200 0.011 0.000 2.301 79 E HA 0.460 4.810 4.350 0.000 0.000 0.275 79 E C -0.173 176.422 176.600 -0.009 0.000 1.030 79 E CA -0.096 56.305 56.400 0.002 0.000 0.852 79 E CB 1.580 31.278 29.700 -0.004 0.000 1.060 79 E HN 0.261 nan 8.360 nan 0.000 0.401 80 S N 1.714 117.406 115.700 -0.014 0.000 2.570 80 S HA 0.104 4.574 4.470 0.000 0.000 0.286 80 S C 0.252 174.835 174.600 -0.029 0.000 1.143 80 S CA -0.557 57.631 58.200 -0.021 0.000 0.921 80 S CB 0.896 64.091 63.200 -0.009 0.000 1.108 80 S HN 0.330 nan 8.310 nan 0.000 0.456 81 E N 1.765 121.935 120.200 -0.049 0.000 2.150 81 E HA -0.043 4.307 4.350 0.000 0.000 0.193 81 E C -0.151 176.415 176.600 -0.057 0.000 0.985 81 E CA 0.973 57.328 56.400 -0.074 0.000 0.814 81 E CB -0.235 29.398 29.700 -0.111 0.000 0.752 81 E HN 0.811 nan 8.360 nan 0.000 0.466 82 D N 0.357 120.739 120.400 -0.029 0.000 2.811 82 D HA -0.224 4.416 4.640 0.000 0.000 0.231 82 D C -0.063 176.242 176.300 0.009 0.000 1.157 82 D CA 1.261 55.262 54.000 0.001 0.000 0.716 82 D CB -1.361 39.455 40.800 0.028 0.000 1.077 82 D HN 0.430 nan 8.370 nan 0.000 0.428 83 R N -2.068 118.407 120.500 -0.042 0.000 2.687 83 R HA 0.599 4.939 4.340 0.000 0.000 0.265 83 R C -3.201 173.046 176.300 -0.088 0.000 1.048 83 R CA -1.440 54.629 56.100 -0.052 0.000 0.884 83 R CB 0.748 30.943 30.300 -0.176 0.000 1.258 83 R HN -0.237 nan 8.270 nan 0.000 0.469 84 P HA 0.273 nan 4.420 nan 0.000 0.275 84 P C -0.591 176.650 177.300 -0.099 0.000 1.227 84 P CA -0.446 62.621 63.100 -0.055 0.000 0.781 84 P CB 0.689 32.381 31.700 -0.014 0.000 0.906 85 I N 2.099 122.611 120.570 -0.096 0.000 2.405 85 I HA 0.192 4.362 4.170 0.000 0.000 0.280 85 I C 0.748 176.823 176.117 -0.070 0.000 1.027 85 I CA -1.250 59.982 61.300 -0.113 0.000 1.161 85 I CB 0.591 38.512 38.000 -0.131 0.000 1.300 85 I HN 0.397 nan 8.210 nan 0.000 0.463 86 A N 8.419 131.206 122.820 -0.055 0.000 3.052 86 A HA 0.466 4.786 4.320 0.000 0.000 0.266 86 A C 0.110 177.680 177.584 -0.023 0.000 1.855 86 A CA 0.266 52.285 52.037 -0.031 0.000 1.473 86 A CB -0.559 18.428 19.000 -0.021 0.000 1.038 86 A HN 0.665 nan 8.150 nan 0.000 0.619 87 L N -0.034 121.179 121.223 -0.017 0.000 2.376 87 L HA 0.857 5.197 4.340 0.000 0.000 0.258 87 L C -0.023 176.868 176.870 0.034 0.000 1.013 87 L CA -0.718 54.132 54.840 0.017 0.000 0.822 87 L CB 2.357 44.430 42.059 0.025 0.000 1.388 87 L HN 0.413 nan 8.230 nan 0.000 0.413 88 A N 1.260 124.127 122.820 0.077 0.000 2.572 88 A HA 0.674 4.994 4.320 0.000 0.000 0.295 88 A C -0.974 176.694 177.584 0.141 0.000 1.072 88 A CA -0.697 51.393 52.037 0.088 0.000 0.691 88 A CB 1.794 20.820 19.000 0.043 0.000 1.291 88 A HN 0.719 nan 8.150 nan 0.000 0.404 89 R N 0.062 120.658 120.500 0.159 0.000 2.756 89 R HA 0.260 4.600 4.340 0.000 0.000 0.264 89 R C 0.935 177.232 176.300 -0.006 0.000 1.026 89 R CA 1.073 57.238 56.100 0.108 0.000 1.121 89 R CB 0.358 30.718 30.300 0.100 0.000 0.999 89 R HN 0.865 nan 8.270 nan 0.000 0.449 90 T N -2.068 112.437 114.554 -0.082 0.000 3.040 90 T HA 0.437 4.787 4.350 0.000 0.000 0.266 90 T C 0.040 174.638 174.700 -0.169 0.000 1.005 90 T CA -0.145 61.895 62.100 -0.100 0.000 0.906 90 T CB 0.713 69.525 68.868 -0.094 0.000 1.082 90 T HN 0.551 nan 8.240 nan 0.000 0.531 91 A N 0.831 123.549 122.820 -0.169 0.000 2.566 91 A HA 0.707 5.027 4.320 0.000 0.000 0.292 91 A C 0.596 178.117 177.584 -0.105 0.000 1.112 91 A CA -0.301 51.579 52.037 -0.263 0.000 0.707 91 A CB 1.280 19.969 19.000 -0.518 0.000 1.302 91 A HN 0.687 nan 8.150 nan 0.000 0.409 92 V N -0.879 118.976 119.914 -0.098 0.000 3.633 92 V HA 0.385 4.505 4.120 0.000 0.000 0.283 92 V C 0.488 176.598 176.094 0.027 0.000 1.305 92 V CA 1.105 63.389 62.300 -0.026 0.000 1.153 92 V CB -1.491 30.312 31.823 -0.034 0.000 0.950 92 V HN 1.343 nan 8.190 nan 0.000 0.432 93 S N -0.978 114.770 115.700 0.080 0.000 2.720 93 S HA 0.692 5.162 4.470 0.000 0.000 0.287 93 S C -0.835 173.902 174.600 0.228 0.000 1.168 93 S CA -0.798 57.490 58.200 0.146 0.000 0.832 93 S CB 1.780 65.073 63.200 0.156 0.000 1.166 93 S HN 0.199 nan 8.310 nan 0.000 0.493 94 E N 0.251 120.544 120.200 0.154 0.000 2.373 94 E HA 0.524 4.874 4.350 0.000 0.000 0.267 94 E C 1.116 177.726 176.600 0.018 0.000 1.032 94 E CA 1.286 57.744 56.400 0.097 0.000 0.889 94 E CB 0.313 30.039 29.700 0.044 0.000 0.984 94 E HN 1.354 nan 8.360 nan 0.000 0.425 95 G N 1.113 109.891 108.800 -0.036 0.000 2.179 95 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 95 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 95 G C -0.199 174.426 174.900 -0.458 0.000 0.990 95 G CA -0.526 44.421 45.100 -0.256 0.000 0.646 95 G HN 0.302 nan 8.290 nan 0.000 0.517 96 F N 0.863 120.752 119.950 -0.102 0.000 2.509 96 F HA 0.672 5.199 4.527 0.000 0.000 0.334 96 F C -1.598 174.014 175.800 -0.312 0.000 1.060 96 F CA -2.439 55.464 58.000 -0.163 0.000 0.997 96 F CB 0.827 39.736 39.000 -0.152 0.000 1.271 96 F HN -0.181 nan 8.300 nan 0.000 0.488 97 P HA 0.074 nan 4.420 nan 0.000 0.271 97 P C -1.221 175.863 177.300 -0.361 0.000 1.233 97 P CA 0.069 63.102 63.100 -0.112 0.000 0.789 97 P CB 0.354 32.057 31.700 0.006 0.000 0.951 98 H N -0.109 118.993 119.070 0.053 0.000 2.539 98 H HA 0.499 5.055 4.556 0.000 0.000 0.332 98 H C -0.307 175.038 175.328 0.029 0.000 1.031 98 H CA -0.767 55.302 56.048 0.035 0.000 1.206 98 H CB 1.509 31.283 29.762 0.019 0.000 1.446 98 H HN 0.423 nan 8.280 nan 0.000 0.496 99 A N 5.437 128.309 122.820 0.086 0.000 2.363 99 A HA 0.376 4.696 4.320 0.000 0.000 0.270 99 A C -2.323 175.290 177.584 0.047 0.000 1.121 99 A CA -1.490 50.580 52.037 0.056 0.000 0.800 99 A CB 0.040 19.055 19.000 0.025 0.000 1.052 99 A HN 0.376 nan 8.150 nan 0.000 0.493 100 P HA 0.076 nan 4.420 nan 0.000 0.265 100 P C 0.963 178.254 177.300 -0.015 0.000 1.193 100 P CA 0.381 63.474 63.100 -0.011 0.000 0.765 100 P CB 0.656 32.315 31.700 -0.067 0.000 0.823 101 T N -0.498 114.046 114.554 -0.016 0.000 3.065 101 T HA 0.290 4.640 4.350 0.000 0.000 0.252 101 T C 0.958 175.645 174.700 -0.021 0.000 1.099 101 T CA 0.612 62.705 62.100 -0.013 0.000 1.063 101 T CB -0.136 68.727 68.868 -0.007 0.000 0.948 101 T HN 0.444 nan 8.240 nan 0.000 0.506 102 G N 0.394 109.174 108.800 -0.034 0.000 3.214 102 G HA2 0.440 4.400 3.960 0.000 0.000 0.188 102 G HA3 0.440 4.400 3.960 0.000 0.000 0.188 102 G C -1.656 173.201 174.900 -0.071 0.000 1.126 102 G CA -0.431 44.646 45.100 -0.038 0.000 0.796 102 G HN 0.181 nan 8.290 nan 0.000 0.631 103 D N 1.257 121.614 120.400 -0.072 0.000 2.339 103 D HA 0.302 4.942 4.640 0.000 0.000 0.241 103 D C -1.148 175.045 176.300 -0.179 0.000 1.183 103 D CA -2.006 51.922 54.000 -0.120 0.000 0.859 103 D CB 1.908 42.670 40.800 -0.064 0.000 1.067 103 D HN -0.058 nan 8.370 nan 0.000 0.484 104 P HA -0.136 nan 4.420 nan 0.000 0.220 104 P C 1.650 178.786 177.300 -0.274 0.000 1.148 104 P CA 0.778 63.631 63.100 -0.412 0.000 0.803 104 P CB 0.266 31.430 31.700 -0.894 0.000 0.782 105 M N -0.048 119.378 119.600 -0.290 0.000 2.099 105 M HA -0.085 4.395 4.480 0.000 0.000 0.262 105 M C 2.045 178.415 176.300 0.117 0.000 1.067 105 M CA 1.737 56.966 55.300 -0.119 0.000 1.124 105 M CB -1.175 31.289 32.600 -0.227 0.000 1.353 105 M HN 0.001 nan 8.290 nan 0.000 0.410 106 K N 0.123 120.585 120.400 0.102 0.000 2.097 106 K HA -0.133 4.187 4.320 0.000 0.000 0.205 106 K C 1.373 178.061 176.600 0.147 0.000 1.050 106 K CA 1.096 57.470 56.287 0.145 0.000 0.938 106 K CB -0.032 32.517 32.500 0.081 0.000 0.718 106 K HN 0.242 nan 8.250 nan 0.000 0.442 107 D N -0.496 119.957 120.400 0.090 0.000 2.347 107 D HA 0.021 4.661 4.640 0.000 0.000 0.213 107 D C 0.567 176.947 176.300 0.134 0.000 0.985 107 D CA 0.704 54.760 54.000 0.092 0.000 0.879 107 D CB 0.334 41.142 40.800 0.014 0.000 0.919 107 D HN 0.329 nan 8.370 nan 0.000 0.526 108 G N 1.088 109.990 108.800 0.170 0.000 2.324 108 G HA2 -0.152 3.808 3.960 0.000 0.000 0.292 108 G HA3 -0.152 3.808 3.960 0.000 0.000 0.292 108 G C 0.328 175.222 174.900 -0.009 0.000 1.079 108 G CA 0.524 45.753 45.100 0.214 0.000 1.026 108 G HN 0.414 nan 8.290 nan 0.000 0.506 109 V N -2.497 117.423 119.914 0.010 0.000 3.158 109 V HA 1.033 5.153 4.120 0.000 0.000 0.315 109 V C 1.504 177.651 176.094 0.088 0.000 1.148 109 V CA 0.191 62.485 62.300 -0.011 0.000 1.042 109 V CB 1.337 33.143 31.823 -0.027 0.000 1.101 109 V HN 2.378 nan 8.190 nan 0.000 0.448 110 G N 1.201 110.049 108.800 0.081 0.000 2.552 110 G HA2 -0.180 3.780 3.960 0.000 0.000 0.265 110 G HA3 -0.180 3.780 3.960 0.000 0.000 0.265 110 G C -1.291 173.665 174.900 0.092 0.000 1.234 110 G CA 0.270 45.450 45.100 0.134 0.000 0.944 110 G HN 0.992 nan 8.290 nan 0.000 0.568 111 P HA 0.218 nan 4.420 nan 0.000 0.242 111 P C 1.108 178.447 177.300 0.066 0.000 1.197 111 P CA 1.688 64.793 63.100 0.009 0.000 0.765 111 P CB -0.106 31.531 31.700 -0.105 0.000 0.936 112 A N -0.639 122.282 122.820 0.168 0.000 2.302 112 A HA 0.190 4.510 4.320 0.000 0.000 0.219 112 A C 1.087 178.775 177.584 0.174 0.000 1.243 112 A CA 0.006 52.141 52.037 0.162 0.000 0.856 112 A CB -0.662 18.440 19.000 0.171 0.000 0.893 112 A HN 0.088 nan 8.150 nan 0.000 0.491 113 S N 1.434 117.196 115.700 0.103 0.000 2.572 113 S HA 0.342 4.812 4.470 0.000 0.000 0.279 113 S C -0.175 174.501 174.600 0.127 0.000 1.341 113 S CA -0.096 58.117 58.200 0.022 0.000 1.043 113 S CB 0.131 63.305 63.200 -0.043 0.000 0.887 113 S HN 0.631 nan 8.310 nan 0.000 0.516 114 W N 1.119 122.436 121.300 0.028 0.000 2.882 114 W HA 0.731 5.391 4.660 0.000 0.000 0.345 114 W C -1.680 174.845 176.519 0.011 0.000 1.125 114 W CA -1.084 56.274 57.345 0.022 0.000 1.167 114 W CB 0.121 29.596 29.460 0.026 0.000 1.431 114 W HN 0.226 nan 8.180 nan 0.000 0.543 115 V N 2.086 122.189 119.914 0.314 0.000 2.713 115 V HA 0.520 4.640 4.120 0.000 0.000 0.307 115 V C 0.610 176.952 176.094 0.413 0.000 1.052 115 V CA -0.763 61.649 62.300 0.187 0.000 0.967 115 V CB 1.347 33.230 31.823 0.099 0.000 1.019 115 V HN 0.721 nan 8.190 nan 0.000 0.459 116 A N 4.080 127.067 122.820 0.279 0.000 3.118 116 A HA 0.309 4.629 4.320 0.000 0.000 0.256 116 A C 0.742 178.426 177.584 0.167 0.000 1.667 116 A CA -0.288 51.942 52.037 0.322 0.000 1.338 116 A CB -0.738 18.400 19.000 0.230 0.000 1.127 116 A HN 0.799 nan 8.150 nan 0.000 0.634 117 R N 0.449 121.039 120.500 0.151 0.000 2.774 117 R HA 0.166 4.506 4.340 0.000 0.000 0.269 117 R C 0.044 176.382 176.300 0.063 0.000 1.068 117 R CA -0.464 55.687 56.100 0.085 0.000 1.180 117 R CB 0.523 30.868 30.300 0.075 0.000 1.077 117 R HN 0.553 nan 8.270 nan 0.000 0.513 118 R N 1.341 121.867 120.500 0.042 0.000 2.481 118 R HA -0.155 4.185 4.340 0.000 0.000 0.291 118 R C 0.022 176.332 176.300 0.017 0.000 0.934 118 R CA 0.418 56.535 56.100 0.030 0.000 1.116 118 R CB 0.061 30.377 30.300 0.025 0.000 0.895 118 R HN 0.506 nan 8.270 nan 0.000 0.410 119 D N 4.270 124.675 120.400 0.007 0.000 2.948 119 D HA 0.105 4.745 4.640 0.000 0.000 0.241 119 D C -0.576 175.720 176.300 -0.008 0.000 1.198 119 D CA 0.400 54.392 54.000 -0.012 0.000 0.926 119 D CB -0.185 40.603 40.800 -0.020 0.000 1.151 119 D HN 0.273 nan 8.370 nan 0.000 0.441 120 L N 0.430 121.653 121.223 0.001 0.000 2.376 120 L HA 0.551 4.891 4.340 0.000 0.000 0.258 120 L C -2.332 174.544 176.870 0.010 0.000 1.013 120 L CA -2.219 52.623 54.840 0.004 0.000 0.822 120 L CB 2.637 44.703 42.059 0.010 0.000 1.388 120 L HN -0.136 nan 8.230 nan 0.000 0.413 121 P HA 0.120 nan 4.420 nan 0.000 0.279 121 P C -1.090 176.227 177.300 0.027 0.000 1.252 121 P CA -0.472 62.643 63.100 0.025 0.000 0.811 121 P CB 0.714 32.432 31.700 0.030 0.000 1.035 122 E N 1.009 121.233 120.200 0.041 0.000 2.376 122 E HA 0.175 4.525 4.350 0.000 0.000 0.266 122 E C -0.694 175.926 176.600 0.032 0.000 1.009 122 E CA -0.216 56.210 56.400 0.043 0.000 0.902 122 E CB 0.087 29.820 29.700 0.054 0.000 0.972 122 E HN 0.330 nan 8.360 nan 0.000 0.439 123 L N 3.864 125.101 121.223 0.025 0.000 2.331 123 L HA 0.310 4.650 4.340 0.000 0.000 0.275 123 L C 0.226 177.112 176.870 0.026 0.000 1.022 123 L CA -1.064 53.758 54.840 -0.031 0.000 0.812 123 L CB 1.346 43.310 42.059 -0.159 0.000 1.257 123 L HN 0.713 nan 8.230 nan 0.000 0.435 124 D N 0.808 121.225 120.400 0.029 0.000 2.511 124 D HA 0.131 4.771 4.640 0.000 0.000 0.276 124 D C 1.218 177.616 176.300 0.164 0.000 1.220 124 D CA -0.172 53.892 54.000 0.106 0.000 1.077 124 D CB 0.471 41.350 40.800 0.131 0.000 1.126 124 D HN 0.522 nan 8.370 nan 0.000 0.583 125 G N -1.569 107.350 108.800 0.198 0.000 2.450 125 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 125 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 125 G C 0.940 175.888 174.900 0.080 0.000 1.130 125 G CA 0.917 46.109 45.100 0.152 0.000 0.760 125 G HN 0.608 nan 8.290 nan 0.000 0.557 126 H N -0.661 118.494 119.070 0.141 0.000 2.517 126 H HA 0.382 4.938 4.556 0.000 0.000 0.282 126 H C 1.886 177.147 175.328 -0.112 0.000 1.023 126 H CA 0.158 56.269 56.048 0.105 0.000 1.169 126 H CB 0.299 30.179 29.762 0.196 0.000 1.454 126 H HN 0.364 nan 8.280 nan 0.000 0.556 127 G N 0.476 109.107 108.800 -0.280 0.000 2.143 127 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 127 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 127 G C -0.138 174.482 174.900 -0.468 0.000 0.991 127 G CA -0.102 44.538 45.100 -0.766 0.000 0.689 127 G HN 0.469 nan 8.290 nan 0.000 0.522 128 H N 0.229 119.231 119.070 -0.113 0.000 2.483 128 H HA 0.306 4.862 4.556 0.000 0.000 0.338 128 H C 0.551 175.836 175.328 -0.073 0.000 1.152 128 H CA -0.798 55.207 56.048 -0.072 0.000 1.264 128 H CB 0.756 30.496 29.762 -0.036 0.000 1.510 128 H HN 0.115 nan 8.280 nan 0.000 0.530 129 N N 1.803 120.546 118.700 0.071 0.000 2.359 129 N HA -0.098 4.642 4.740 0.000 0.000 0.261 129 N C 1.302 176.824 175.510 0.020 0.000 1.267 129 N CA 0.331 53.395 53.050 0.023 0.000 0.864 129 N CB 0.902 39.393 38.487 0.007 0.000 1.063 129 N HN 0.611 nan 8.380 nan 0.000 0.474 130 K N 2.593 123.009 120.400 0.027 0.000 2.097 130 K HA 0.063 4.383 4.320 0.000 0.000 0.205 130 K C 0.100 176.701 176.600 0.003 0.000 1.050 130 K CA 0.921 57.223 56.287 0.025 0.000 0.938 130 K CB 0.228 32.757 32.500 0.047 0.000 0.718 130 K HN 0.530 nan 8.250 nan 0.000 0.442 131 I N 1.801 122.393 120.570 0.037 0.000 2.406 131 I HA 0.269 4.439 4.170 0.000 0.000 0.290 131 I C -0.827 175.282 176.117 -0.013 0.000 0.999 131 I CA -0.819 60.525 61.300 0.074 0.000 1.124 131 I CB 1.945 40.091 38.000 0.243 0.000 1.289 131 I HN -0.011 nan 8.210 nan 0.000 0.441 132 K N 6.587 126.879 120.400 -0.180 0.000 2.477 132 K HA 0.505 4.825 4.320 0.000 0.000 0.255 132 K C -2.738 173.394 176.600 -0.780 0.000 0.952 132 K CA -1.776 54.231 56.287 -0.467 0.000 0.826 132 K CB 2.502 34.777 32.500 -0.376 0.000 1.331 132 K HN 0.228 nan 8.250 nan 0.000 0.437 133 P HA -0.023 nan 4.420 nan 0.000 0.268 133 P C 0.273 177.248 177.300 -0.540 0.000 1.204 133 P CA 0.191 62.525 63.100 -1.277 0.000 0.768 133 P CB 0.642 31.663 31.700 -1.131 0.000 0.842 134 M N 3.339 122.756 119.600 -0.305 0.000 2.267 134 M HA -0.229 4.251 4.480 0.000 0.000 0.263 134 M C 1.979 178.224 176.300 -0.092 0.000 1.063 134 M CA 1.995 57.214 55.300 -0.136 0.000 1.090 134 M CB -0.287 32.306 32.600 -0.012 0.000 1.392 134 M HN 0.320 nan 8.290 nan 0.000 0.422 135 K N -0.400 119.930 120.400 -0.117 0.000 2.097 135 K HA -0.085 4.235 4.320 0.000 0.000 0.206 135 K C 1.460 178.007 176.600 -0.090 0.000 1.049 135 K CA 1.620 57.863 56.287 -0.072 0.000 0.933 135 K CB -0.462 32.003 32.500 -0.059 0.000 0.717 135 K HN 0.313 nan 8.250 nan 0.000 0.442 136 A N 0.816 123.539 122.820 -0.161 0.000 2.251 136 A HA 0.381 4.701 4.320 0.000 0.000 0.209 136 A C 0.984 178.491 177.584 -0.127 0.000 1.187 136 A CA 0.187 52.137 52.037 -0.145 0.000 0.823 136 A CB -0.031 18.855 19.000 -0.190 0.000 0.846 136 A HN 0.408 nan 8.150 nan 0.000 0.486 137 A N 0.888 123.639 122.820 -0.116 0.000 2.621 137 A HA 0.625 4.945 4.320 0.000 0.000 0.329 137 A C 0.739 178.414 177.584 0.152 0.000 1.458 137 A CA 0.100 52.096 52.037 -0.069 0.000 1.052 137 A CB -0.883 17.954 19.000 -0.270 0.000 1.142 137 A HN 1.190 nan 8.150 nan 0.000 0.523 138 A N 1.773 124.653 122.820 0.101 0.000 2.583 138 A HA 0.394 4.714 4.320 0.000 0.000 0.249 138 A C 1.741 179.418 177.584 0.155 0.000 1.035 138 A CA 1.074 53.167 52.037 0.094 0.000 0.777 138 A CB -0.694 18.323 19.000 0.028 0.000 0.942 138 A HN 2.591 nan 8.150 nan 0.000 0.516 139 G N 1.616 110.467 108.800 0.086 0.000 2.212 139 G HA2 -0.272 3.688 3.960 0.000 0.000 0.266 139 G HA3 -0.272 3.688 3.960 0.000 0.000 0.266 139 G C 0.071 174.942 174.900 -0.048 0.000 0.978 139 G CA 0.479 45.582 45.100 0.005 0.000 0.632 139 G HN 0.748 nan 8.290 nan 0.000 0.537 140 F N 3.058 123.019 119.950 0.019 0.000 2.443 140 F HA 0.618 5.145 4.527 0.000 0.000 0.353 140 F C 1.211 177.041 175.800 0.051 0.000 1.101 140 F CA 0.447 58.425 58.000 -0.035 0.000 1.226 140 F CB 0.741 39.702 39.000 -0.066 0.000 1.140 140 F HN 0.436 nan 8.300 nan 0.000 0.557 141 H N -0.229 118.904 119.070 0.105 0.000 3.042 141 H HA 0.435 4.991 4.556 0.000 0.000 0.346 141 H C -1.509 173.861 175.328 0.070 0.000 1.294 141 H CA -1.183 54.906 56.048 0.068 0.000 1.141 141 H CB 0.440 30.212 29.762 0.016 0.000 1.872 141 H HN 0.279 nan 8.280 nan 0.000 0.541 142 V N 2.441 122.456 119.914 0.168 0.000 2.585 142 V HA -0.016 4.104 4.120 0.000 0.000 0.296 142 V C 1.330 177.527 176.094 0.172 0.000 1.035 142 V CA 1.053 63.419 62.300 0.111 0.000 1.084 142 V CB 0.980 32.866 31.823 0.104 0.000 0.953 142 V HN 0.924 nan 8.190 nan 0.000 0.483 143 S N 2.488 118.235 115.700 0.079 0.000 2.520 143 S HA 0.648 5.118 4.470 0.000 0.000 0.219 143 S C 0.390 175.031 174.600 0.068 0.000 1.028 143 S CA 0.303 58.561 58.200 0.096 0.000 0.921 143 S CB 0.672 63.872 63.200 -0.000 0.000 0.844 143 S HN 1.356 nan 8.310 nan 0.000 0.495 144 A N -0.207 122.644 122.820 0.051 0.000 2.582 144 A HA 0.726 5.046 4.320 0.000 0.000 0.297 144 A C 0.105 177.712 177.584 0.037 0.000 1.059 144 A CA -0.157 51.904 52.037 0.039 0.000 0.705 144 A CB 0.488 19.505 19.000 0.028 0.000 1.279 144 A HN 1.776 nan 8.150 nan 0.000 0.404 145 G N 0.325 109.145 108.800 0.033 0.000 2.603 145 G HA2 0.412 4.372 3.960 0.000 0.000 0.686 145 G HA3 0.412 4.372 3.960 0.000 0.000 0.686 145 G C -0.507 174.414 174.900 0.036 0.000 1.286 145 G CA -0.122 44.998 45.100 0.032 0.000 0.871 145 G HN 1.894 nan 8.290 nan 0.000 0.568 146 K N 0.467 120.888 120.400 0.034 0.000 2.379 146 K HA 0.350 4.670 4.320 0.000 0.000 0.284 146 K C 0.550 177.176 176.600 0.044 0.000 1.044 146 K CA -0.320 55.989 56.287 0.036 0.000 0.974 146 K CB 0.517 33.037 32.500 0.034 0.000 0.962 146 K HN 0.643 nan 8.250 nan 0.000 0.474 147 N N 5.961 124.689 118.700 0.046 0.000 2.431 147 N HA 0.080 4.820 4.740 0.000 0.000 0.265 147 N C -1.905 173.637 175.510 0.054 0.000 1.184 147 N CA -1.944 51.138 53.050 0.054 0.000 0.943 147 N CB 0.962 39.482 38.487 0.055 0.000 1.080 147 N HN 0.468 nan 8.380 nan 0.000 0.477 148 P HA 0.044 nan 4.420 nan 0.000 0.233 148 P C 0.333 177.671 177.300 0.063 0.000 1.167 148 P CA 0.493 63.630 63.100 0.062 0.000 0.770 148 P CB 0.283 32.025 31.700 0.071 0.000 0.837 149 I N 0.218 120.828 120.570 0.066 0.000 2.598 149 I HA 0.185 4.356 4.170 0.000 0.000 0.284 149 I C 1.653 177.801 176.117 0.052 0.000 1.140 149 I CA 1.177 62.516 61.300 0.066 0.000 1.420 149 I CB -0.147 37.894 38.000 0.069 0.000 1.387 149 I HN 0.165 nan 8.210 nan 0.000 0.553 150 G N 5.238 114.066 108.800 0.048 0.000 2.259 150 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 150 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 150 G C 0.203 175.123 174.900 0.032 0.000 1.001 150 G CA -0.647 44.475 45.100 0.036 0.000 0.627 150 G HN 0.431 nan 8.290 nan 0.000 0.501 151 L N 3.354 124.600 121.223 0.037 0.000 2.426 151 L HA 0.366 4.706 4.340 0.000 0.000 0.271 151 L C -1.441 175.445 176.870 0.027 0.000 1.169 151 L CA -1.737 53.123 54.840 0.034 0.000 0.836 151 L CB 0.607 42.691 42.059 0.042 0.000 1.112 151 L HN 0.065 nan 8.230 nan 0.000 0.465 152 P HA 0.107 nan 4.420 nan 0.000 0.275 152 P C -0.854 176.445 177.300 -0.001 0.000 1.228 152 P CA -0.242 62.856 63.100 -0.003 0.000 0.786 152 P CB 1.267 32.962 31.700 -0.008 0.000 0.927 153 V N 4.027 123.919 119.914 -0.036 0.000 2.417 153 V HA 0.403 4.523 4.120 0.000 0.000 0.291 153 V C 0.702 176.723 176.094 -0.123 0.000 1.024 153 V CA -0.550 61.727 62.300 -0.038 0.000 0.861 153 V CB 1.183 32.999 31.823 -0.010 0.000 0.985 153 V HN 0.504 nan 8.190 nan 0.000 0.436 154 R N 2.306 122.761 120.500 -0.074 0.000 2.514 154 R HA 0.684 5.024 4.340 0.000 0.000 0.301 154 R C 0.238 176.419 176.300 -0.198 0.000 0.962 154 R CA -0.285 55.754 56.100 -0.102 0.000 0.882 154 R CB 1.847 32.181 30.300 0.056 0.000 1.143 154 R HN 0.904 nan 8.270 nan 0.000 0.452 155 G N 0.423 109.134 108.800 -0.150 0.000 2.511 155 G HA2 0.176 4.136 3.960 0.000 0.000 0.316 155 G HA3 0.176 4.136 3.960 0.000 0.000 0.316 155 G C 0.873 175.730 174.900 -0.072 0.000 1.210 155 G CA -0.608 44.470 45.100 -0.037 0.000 0.969 155 G HN 0.939 nan 8.290 nan 0.000 0.492 156 C N -0.606 118.696 119.300 0.003 0.000 2.491 156 C HA 0.071 4.531 4.460 0.000 0.000 0.277 156 C C 1.469 176.520 174.990 0.101 0.000 1.455 156 C CA 0.456 59.531 59.018 0.094 0.000 1.758 156 C CB -1.060 26.738 27.740 0.098 0.000 1.745 156 C HN 0.635 nan 8.230 nan 0.000 0.558 157 D N 0.829 121.274 120.400 0.076 0.000 2.324 157 D HA 0.008 4.648 4.640 0.000 0.000 0.235 157 D C 1.131 177.467 176.300 0.061 0.000 1.095 157 D CA -0.164 53.874 54.000 0.063 0.000 0.871 157 D CB -0.805 40.025 40.800 0.051 0.000 0.906 157 D HN 0.656 nan 8.370 nan 0.000 0.522 158 L N -1.055 120.223 121.223 0.092 0.000 4.001 158 L HA -0.213 4.127 4.340 0.000 0.000 0.413 158 L C -0.453 176.443 176.870 0.043 0.000 1.185 158 L CA 0.924 55.821 54.840 0.094 0.000 0.963 158 L CB -1.433 40.672 42.059 0.078 0.000 1.976 158 L HN 0.184 nan 8.230 nan 0.000 0.939 159 E N 0.502 120.708 120.200 0.010 0.000 2.227 159 E HA 0.508 4.859 4.350 0.000 0.000 0.268 159 E C 0.072 176.622 176.600 -0.083 0.000 0.907 159 E CA -0.988 55.395 56.400 -0.027 0.000 0.786 159 E CB 2.222 31.904 29.700 -0.030 0.000 1.191 159 E HN -0.061 nan 8.360 nan 0.000 0.411 160 I N 1.894 122.409 120.570 -0.091 0.000 2.452 160 I HA 0.042 4.212 4.170 0.000 0.000 0.287 160 I C 1.197 177.173 176.117 -0.235 0.000 1.079 160 I CA 0.146 61.362 61.300 -0.140 0.000 1.387 160 I CB 0.303 38.250 38.000 -0.089 0.000 1.404 160 I HN 0.598 nan 8.210 nan 0.000 0.522 161 A N 4.630 127.191 122.820 -0.431 0.000 2.220 161 A HA 0.612 4.932 4.320 0.000 0.000 0.211 161 A C 1.041 178.370 177.584 -0.424 0.000 1.176 161 A CA 0.797 52.446 52.037 -0.647 0.000 0.834 161 A CB 0.114 18.080 19.000 -1.724 0.000 0.868 161 A HN 0.893 nan 8.150 nan 0.000 0.488 162 G N -0.370 108.265 108.800 -0.276 0.000 2.455 162 G HA2 0.407 4.367 3.960 0.000 0.000 0.223 162 G HA3 0.407 4.367 3.960 0.000 0.000 0.223 162 G C -1.472 173.385 174.900 -0.072 0.000 1.226 162 G CA -0.173 44.847 45.100 -0.133 0.000 0.948 162 G HN 0.733 nan 8.290 nan 0.000 0.478 163 K N -0.763 119.623 120.400 -0.024 0.000 2.498 163 K HA 0.715 5.035 4.320 0.000 0.000 0.254 163 K C -1.011 175.609 176.600 0.034 0.000 0.933 163 K CA -0.922 55.367 56.287 0.004 0.000 0.806 163 K CB 2.617 35.120 32.500 0.004 0.000 1.301 163 K HN 0.473 nan 8.250 nan 0.000 0.432 164 V N 2.874 122.816 119.914 0.047 0.000 2.521 164 V HA 0.023 4.143 4.120 0.000 0.000 0.286 164 V C 1.084 177.221 176.094 0.071 0.000 1.034 164 V CA -0.186 62.156 62.300 0.070 0.000 1.045 164 V CB 0.869 32.737 31.823 0.076 0.000 0.974 164 V HN 0.775 nan 8.190 nan 0.000 0.480 165 V N -0.386 119.581 119.914 0.089 0.000 3.605 165 V HA 0.528 4.648 4.120 0.000 0.000 0.284 165 V C 0.213 176.377 176.094 0.118 0.000 1.386 165 V CA 0.390 62.744 62.300 0.090 0.000 1.053 165 V CB 0.535 32.407 31.823 0.081 0.000 0.857 165 V HN 0.805 nan 8.190 nan 0.000 0.436 166 D N -0.957 119.540 120.400 0.161 0.000 2.755 166 D HA 0.469 5.109 4.640 0.000 0.000 0.277 166 D C -1.639 174.810 176.300 0.249 0.000 1.261 166 D CA -0.405 53.705 54.000 0.182 0.000 0.759 166 D CB 2.140 43.055 40.800 0.192 0.000 1.279 166 D HN 0.143 nan 8.370 nan 0.000 0.420 167 I N 1.019 121.722 120.570 0.222 0.000 2.441 167 I HA 0.377 4.547 4.170 0.000 0.000 0.295 167 I C -0.582 175.727 176.117 0.320 0.000 0.994 167 I CA -0.732 60.724 61.300 0.260 0.000 1.144 167 I CB 1.414 39.505 38.000 0.152 0.000 1.314 167 I HN 0.169 nan 8.210 nan 0.000 0.445 168 W N 6.511 127.863 121.300 0.086 0.000 2.361 168 W HA 0.523 5.183 4.660 -0.000 0.000 0.309 168 W C -0.237 176.316 176.519 0.057 0.000 1.122 168 W CA -0.691 56.702 57.345 0.080 0.000 1.208 168 W CB 1.266 30.818 29.460 0.154 0.000 1.246 168 W HN 0.143 nan 8.180 nan 0.000 0.490 169 V N 0.498 120.446 119.914 0.057 0.000 2.769 169 V HA 0.482 4.602 4.120 0.000 0.000 0.312 169 V C -0.385 175.651 176.094 -0.096 0.000 1.058 169 V CA -1.045 61.224 62.300 -0.052 0.000 0.952 169 V CB 2.081 33.773 31.823 -0.219 0.000 1.019 169 V HN 0.451 nan 8.190 nan 0.000 0.445 170 D N 2.929 123.287 120.400 -0.070 0.000 2.365 170 D HA 0.251 4.891 4.640 0.000 0.000 0.237 170 D C 1.106 177.317 176.300 -0.149 0.000 1.190 170 D CA -0.323 53.640 54.000 -0.061 0.000 0.867 170 D CB 1.226 42.024 40.800 -0.004 0.000 1.050 170 D HN 0.466 nan 8.370 nan 0.000 0.491 171 I N 6.164 126.597 120.570 -0.229 0.000 2.113 171 I HA -0.167 4.003 4.170 0.000 0.000 0.238 171 I C -0.522 175.615 176.117 0.034 0.000 1.070 171 I CA 0.968 62.101 61.300 -0.279 0.000 1.332 171 I CB -2.456 35.398 38.000 -0.243 0.000 1.044 171 I HN 0.443 nan 8.210 nan 0.000 0.402 172 P HA -0.147 nan 4.420 nan 0.000 0.220 172 P C 0.935 178.286 177.300 0.085 0.000 1.148 172 P CA 1.486 64.638 63.100 0.088 0.000 0.803 172 P CB -0.114 31.637 31.700 0.085 0.000 0.782 173 E N -0.516 119.722 120.200 0.064 0.000 2.501 173 E HA 0.066 4.417 4.350 0.000 0.000 0.201 173 E C -0.099 176.546 176.600 0.075 0.000 1.016 173 E CA -0.241 56.194 56.400 0.059 0.000 0.920 173 E CB -0.061 29.662 29.700 0.038 0.000 1.023 173 E HN 0.259 nan 8.360 nan 0.000 0.474 174 Q N 0.649 120.524 119.800 0.124 0.000 2.437 174 Q HA -0.210 4.130 4.340 0.000 0.000 0.354 174 Q C -0.343 175.720 176.000 0.105 0.000 1.402 174 Q CA 0.850 56.774 55.803 0.201 0.000 1.020 174 Q CB -1.546 27.307 28.738 0.191 0.000 1.220 174 Q HN 0.448 nan 8.270 nan 0.000 0.368 175 M N -1.781 117.854 119.600 0.059 0.000 2.520 175 M HA 0.717 5.197 4.480 0.000 0.000 0.283 175 M C -1.549 174.762 176.300 0.020 0.000 1.237 175 M CA -0.549 54.770 55.300 0.033 0.000 0.885 175 M CB 2.017 34.627 32.600 0.017 0.000 1.727 175 M HN 0.097 nan 8.290 nan 0.000 0.468 176 A N 3.034 125.867 122.820 0.021 0.000 2.362 176 A HA 0.541 4.861 4.320 0.000 0.000 0.276 176 A C 0.246 177.822 177.584 -0.013 0.000 1.153 176 A CA -0.540 51.515 52.037 0.031 0.000 0.813 176 A CB 0.386 19.411 19.000 0.041 0.000 1.081 176 A HN 1.039 nan 8.150 nan 0.000 0.507 177 R N 1.019 121.519 120.500 0.001 0.000 2.225 177 R HA 0.278 4.618 4.340 0.000 0.000 0.194 177 R C -0.855 175.159 176.300 -0.477 0.000 0.949 177 R CA 0.735 56.711 56.100 -0.206 0.000 1.088 177 R CB 0.370 30.595 30.300 -0.125 0.000 1.106 177 R HN 0.694 nan 8.270 nan 0.000 0.566 178 F N -0.033 119.965 119.950 0.079 0.000 2.643 178 F HA 0.458 4.985 4.527 0.000 0.000 0.314 178 F C -0.510 175.325 175.800 0.060 0.000 1.096 178 F CA -0.980 57.029 58.000 0.014 0.000 0.953 178 F CB 1.359 40.285 39.000 -0.124 0.000 1.345 178 F HN -0.313 nan 8.300 nan 0.000 0.468 179 L N 1.326 122.683 121.223 0.222 0.000 2.307 179 L HA 0.467 4.807 4.340 0.000 0.000 0.284 179 L C -0.366 176.558 176.870 0.090 0.000 1.023 179 L CA -0.610 54.332 54.840 0.170 0.000 0.810 179 L CB 1.788 43.924 42.059 0.127 0.000 1.231 179 L HN 0.641 nan 8.230 nan 0.000 0.423 180 E N 2.843 123.111 120.200 0.113 0.000 2.174 180 E HA 0.449 4.799 4.350 0.000 0.000 0.282 180 E C -1.547 175.093 176.600 0.068 0.000 0.992 180 E CA -0.593 55.819 56.400 0.021 0.000 0.803 180 E CB 1.614 31.408 29.700 0.156 0.000 1.090 180 E HN 0.324 nan 8.360 nan 0.000 0.396 181 V N 4.769 124.705 119.914 0.037 0.000 2.444 181 V HA 0.213 4.333 4.120 0.000 0.000 0.294 181 V C -0.202 175.923 176.094 0.051 0.000 1.022 181 V CA -0.806 61.535 62.300 0.069 0.000 0.850 181 V CB 1.468 33.368 31.823 0.128 0.000 0.992 181 V HN 0.761 nan 8.190 nan 0.000 0.426 182 E N 4.662 124.886 120.200 0.040 0.000 2.229 182 E HA 0.500 4.850 4.350 0.000 0.000 0.283 182 E C -0.847 175.758 176.600 0.009 0.000 1.030 182 E CA -0.427 55.987 56.400 0.024 0.000 0.836 182 E CB 0.916 30.629 29.700 0.022 0.000 1.068 182 E HN 0.586 nan 8.360 nan 0.000 0.401 183 L N 4.001 125.229 121.223 0.008 0.000 2.448 183 L HA 0.243 4.583 4.340 0.000 0.000 0.258 183 L C 1.780 178.641 176.870 -0.015 0.000 1.104 183 L CA -0.554 54.283 54.840 -0.005 0.000 0.800 183 L CB 0.465 42.533 42.059 0.016 0.000 1.241 183 L HN 0.654 nan 8.230 nan 0.000 0.472 184 K N 0.633 121.019 120.400 -0.024 0.000 2.152 184 K HA -0.195 4.125 4.320 0.000 0.000 0.206 184 K C 1.142 177.734 176.600 -0.012 0.000 1.048 184 K CA 1.948 58.222 56.287 -0.022 0.000 0.933 184 K CB -0.011 32.474 32.500 -0.025 0.000 0.721 184 K HN 0.791 nan 8.250 nan 0.000 0.447 185 D N -1.515 118.880 120.400 -0.009 0.000 2.349 185 D HA 0.014 4.654 4.640 0.000 0.000 0.224 185 D C 1.103 177.400 176.300 -0.006 0.000 1.029 185 D CA 0.899 54.895 54.000 -0.007 0.000 0.879 185 D CB 0.234 41.030 40.800 -0.007 0.000 0.906 185 D HN 0.416 nan 8.370 nan 0.000 0.528 186 G N 0.190 108.987 108.800 -0.004 0.000 2.217 186 G HA2 -0.301 3.659 3.960 0.000 0.000 0.246 186 G HA3 -0.301 3.659 3.960 0.000 0.000 0.246 186 G C 0.496 175.396 174.900 0.000 0.000 0.990 186 G CA 0.491 45.591 45.100 -0.001 0.000 0.627 186 G HN 0.830 nan 8.290 nan 0.000 0.522 187 S N 0.036 115.734 115.700 -0.005 0.000 2.624 187 S HA 0.740 5.210 4.470 0.000 0.000 0.263 187 S C 0.306 174.902 174.600 -0.007 0.000 1.287 187 S CA 0.824 59.018 58.200 -0.010 0.000 0.990 187 S CB 1.777 64.964 63.200 -0.022 0.000 0.950 187 S HN 1.729 nan 8.310 nan 0.000 0.561 188 T N -1.240 113.303 114.554 -0.019 0.000 2.930 188 T HA 0.794 5.144 4.350 0.000 0.000 0.290 188 T C -0.835 173.822 174.700 -0.071 0.000 1.052 188 T CA -1.124 60.963 62.100 -0.022 0.000 1.017 188 T CB 1.311 70.177 68.868 -0.002 0.000 1.137 188 T HN 0.693 nan 8.240 nan 0.000 0.511 189 R N 0.546 120.998 120.500 -0.080 0.000 2.836 189 R HA 0.568 4.908 4.340 0.000 0.000 0.269 189 R C -1.016 175.158 176.300 -0.210 0.000 1.010 189 R CA -0.923 55.083 56.100 -0.157 0.000 0.930 189 R CB 1.720 31.952 30.300 -0.113 0.000 1.218 189 R HN 0.680 nan 8.270 nan 0.000 0.473 190 L N 2.094 123.121 121.223 -0.326 0.000 2.309 190 L HA 0.484 4.824 4.340 0.000 0.000 0.282 190 L C -0.405 176.401 176.870 -0.106 0.000 1.036 190 L CA -0.973 53.654 54.840 -0.355 0.000 0.806 190 L CB 0.972 42.550 42.059 -0.802 0.000 1.220 190 L HN 0.123 nan 8.230 nan 0.000 0.429 191 L N 4.124 125.381 121.223 0.058 0.000 2.333 191 L HA 0.486 4.826 4.340 0.000 0.000 0.280 191 L C -2.243 174.765 176.870 0.230 0.000 1.004 191 L CA -1.845 53.059 54.840 0.107 0.000 0.820 191 L CB 1.734 43.833 42.059 0.065 0.000 1.247 191 L HN 0.229 nan 8.230 nan 0.000 0.416 192 P HA 0.034 nan 4.420 nan 0.000 0.264 192 P C 0.637 177.873 177.300 -0.107 0.000 1.183 192 P CA -0.084 62.948 63.100 -0.113 0.000 0.763 192 P CB 0.662 32.309 31.700 -0.088 0.000 0.807 193 M N 3.200 122.682 119.600 -0.196 0.000 2.254 193 M HA -0.112 4.368 4.480 0.000 0.000 0.265 193 M C 1.353 177.615 176.300 -0.064 0.000 1.066 193 M CA 1.855 57.103 55.300 -0.087 0.000 1.123 193 M CB -0.826 31.713 32.600 -0.101 0.000 1.388 193 M HN 0.229 nan 8.290 nan 0.000 0.425 194 Q N -0.804 118.938 119.800 -0.096 0.000 2.500 194 Q HA 0.038 4.378 4.340 0.000 0.000 0.213 194 Q C 0.633 176.614 176.000 -0.032 0.000 0.974 194 Q CA 0.875 56.642 55.803 -0.060 0.000 0.918 194 Q CB -0.172 28.523 28.738 -0.071 0.000 0.980 194 Q HN 0.408 nan 8.270 nan 0.000 0.505 195 M N 0.034 119.619 119.600 -0.025 0.000 2.589 195 M HA 0.266 4.746 4.480 0.000 0.000 0.344 195 M C -0.359 175.953 176.300 0.019 0.000 1.168 195 M CA -0.110 55.188 55.300 -0.004 0.000 0.956 195 M CB 0.502 33.096 32.600 -0.010 0.000 1.370 195 M HN -0.015 nan 8.290 nan 0.000 0.518 196 V N -1.102 118.829 119.914 0.028 0.000 3.040 196 V HA 0.759 4.879 4.120 0.000 0.000 0.312 196 V C -0.971 175.161 176.094 0.062 0.000 1.115 196 V CA -1.008 61.325 62.300 0.056 0.000 0.998 196 V CB 2.902 34.763 31.823 0.062 0.000 1.042 196 V HN 0.282 nan 8.190 nan 0.000 0.433 197 K N 2.434 122.889 120.400 0.092 0.000 2.425 197 K HA 0.680 5.000 4.320 0.000 0.000 0.259 197 K C -1.299 175.354 176.600 0.088 0.000 0.978 197 K CA -0.497 55.842 56.287 0.087 0.000 0.883 197 K CB 1.651 34.216 32.500 0.108 0.000 1.110 197 K HN 0.759 nan 8.250 nan 0.000 0.436 198 V N 5.568 125.520 119.914 0.064 0.000 2.427 198 V HA 0.174 4.294 4.120 0.000 0.000 0.268 198 V C 0.003 176.128 176.094 0.053 0.000 1.046 198 V CA -0.204 62.132 62.300 0.061 0.000 0.970 198 V CB 0.826 32.680 31.823 0.052 0.000 1.001 198 V HN 0.792 nan 8.190 nan 0.000 0.476 199 Q N 2.321 122.154 119.800 0.056 0.000 2.306 199 Q HA 0.334 4.674 4.340 0.000 0.000 0.269 199 Q C 1.284 177.306 176.000 0.037 0.000 1.053 199 Q CA -0.164 55.664 55.803 0.042 0.000 0.879 199 Q CB 1.739 30.503 28.738 0.043 0.000 1.344 199 Q HN 0.783 nan 8.270 nan 0.000 0.464 200 S N 0.599 116.316 115.700 0.028 0.000 2.419 200 S HA -0.160 4.310 4.470 0.000 0.000 0.235 200 S C 0.889 175.505 174.600 0.026 0.000 1.019 200 S CA 1.904 60.119 58.200 0.025 0.000 0.982 200 S CB -0.164 63.047 63.200 0.018 0.000 0.789 200 S HN 0.784 nan 8.310 nan 0.000 0.490 201 N N 0.917 119.634 118.700 0.028 0.000 2.160 201 N HA 0.180 4.920 4.740 0.000 0.000 0.226 201 N C -0.030 175.501 175.510 0.034 0.000 1.256 201 N CA -0.385 52.681 53.050 0.027 0.000 0.890 201 N CB 0.200 38.700 38.487 0.021 0.000 1.116 201 N HN 0.806 nan 8.380 nan 0.000 0.517 202 R N -1.911 118.616 120.500 0.045 0.000 2.741 202 R HA 0.554 4.894 4.340 0.000 0.000 0.276 202 R C -2.129 174.215 176.300 0.072 0.000 1.028 202 R CA -0.886 55.248 56.100 0.056 0.000 0.865 202 R CB 0.560 30.901 30.300 0.070 0.000 1.268 202 R HN -0.200 nan 8.270 nan 0.000 0.475 203 V N 1.272 121.233 119.914 0.079 0.000 2.417 203 V HA 0.346 4.466 4.120 0.000 0.000 0.291 203 V C -0.869 175.300 176.094 0.124 0.000 1.024 203 V CA -0.691 61.667 62.300 0.098 0.000 0.861 203 V CB 1.106 32.981 31.823 0.086 0.000 0.985 203 V HN 0.719 nan 8.190 nan 0.000 0.436 204 H N 3.513 122.618 119.070 0.058 0.000 2.467 204 H HA 0.641 5.197 4.556 0.000 0.000 0.326 204 H C -0.775 174.607 175.328 0.090 0.000 1.094 204 H CA -0.319 55.769 56.048 0.068 0.000 1.253 204 H CB 1.679 31.469 29.762 0.048 0.000 1.439 204 H HN 0.410 nan 8.280 nan 0.000 0.479 205 V N 6.070 125.798 119.914 -0.310 0.000 2.284 205 V HA 0.042 4.162 4.120 0.000 0.000 0.274 205 V C 1.021 177.013 176.094 -0.170 0.000 1.023 205 V CA -0.699 61.541 62.300 -0.102 0.000 0.808 205 V CB 0.682 32.558 31.823 0.089 0.000 1.035 205 V HN 0.856 nan 8.190 nan 0.000 0.445 206 N N 4.764 123.467 118.700 0.005 0.000 2.166 206 N HA -0.161 4.579 4.740 0.000 0.000 0.186 206 N C 1.841 177.373 175.510 0.036 0.000 1.019 206 N CA 1.927 55.031 53.050 0.090 0.000 0.856 206 N CB 0.176 38.753 38.487 0.151 0.000 0.993 206 N HN 0.707 nan 8.380 nan 0.000 0.426 207 A N -0.148 122.675 122.820 0.005 0.000 1.969 207 A HA 0.116 4.436 4.320 0.000 0.000 0.218 207 A C 0.621 178.185 177.584 -0.033 0.000 1.169 207 A CA 0.762 52.786 52.037 -0.022 0.000 0.635 207 A CB -0.172 18.804 19.000 -0.040 0.000 0.810 207 A HN 0.290 nan 8.150 nan 0.000 0.445 208 L N 0.329 121.539 121.223 -0.023 0.000 2.365 208 L HA 0.375 4.715 4.340 0.000 0.000 0.273 208 L C 0.071 177.039 176.870 0.163 0.000 1.000 208 L CA -0.802 54.040 54.840 0.004 0.000 0.819 208 L CB 2.240 44.184 42.059 -0.192 0.000 1.284 208 L HN 0.252 nan 8.230 nan 0.000 0.418 209 S N -0.235 115.562 115.700 0.161 0.000 2.632 209 S HA 0.177 4.647 4.470 0.000 0.000 0.267 209 S C 1.169 175.954 174.600 0.308 0.000 1.276 209 S CA -0.180 58.130 58.200 0.183 0.000 0.998 209 S CB 1.534 64.801 63.200 0.111 0.000 0.953 209 S HN 0.740 nan 8.310 nan 0.000 0.547 210 S N 1.018 116.818 115.700 0.166 0.000 2.370 210 S HA -0.237 4.233 4.470 0.000 0.000 0.226 210 S C 1.484 176.185 174.600 0.168 0.000 1.033 210 S CA 1.314 59.539 58.200 0.041 0.000 1.011 210 S CB -1.078 62.061 63.200 -0.102 0.000 0.852 210 S HN 0.924 nan 8.310 nan 0.000 0.457 211 D N 1.906 122.388 120.400 0.137 0.000 2.311 211 D HA -0.127 4.513 4.640 0.000 0.000 0.212 211 D C 1.671 178.084 176.300 0.188 0.000 0.972 211 D CA 0.739 54.816 54.000 0.128 0.000 0.887 211 D CB -0.431 40.420 40.800 0.086 0.000 0.915 211 D HN 0.475 nan 8.370 nan 0.000 0.497 212 L N -1.058 120.325 121.223 0.267 0.000 2.592 212 L HA 0.117 4.457 4.340 0.000 0.000 0.227 212 L C 1.672 178.716 176.870 0.289 0.000 1.127 212 L CA -0.232 54.764 54.840 0.261 0.000 0.884 212 L CB -0.202 41.970 42.059 0.190 0.000 1.065 212 L HN -0.173 nan 8.230 nan 0.000 0.457 213 F N 0.582 120.580 119.950 0.080 0.000 2.234 213 F HA -0.131 4.396 4.527 0.000 0.000 0.299 213 F C 2.576 178.357 175.800 -0.032 0.000 1.087 213 F CA 1.074 59.095 58.000 0.035 0.000 1.340 213 F CB -0.594 38.411 39.000 0.008 0.000 1.031 213 F HN 0.055 nan 8.300 nan 0.000 0.500 214 A N -0.020 122.894 122.820 0.157 0.000 1.940 214 A HA -0.092 4.228 4.320 0.000 0.000 0.219 214 A C 2.502 180.051 177.584 -0.059 0.000 1.176 214 A CA 1.790 53.852 52.037 0.041 0.000 0.631 214 A CB -1.485 17.541 19.000 0.043 0.000 0.814 214 A HN 0.388 nan 8.150 nan 0.000 0.446 215 G N -0.705 108.050 108.800 -0.074 0.000 2.712 215 G HA2 0.239 4.199 3.960 0.000 0.000 0.212 215 G HA3 0.239 4.199 3.960 0.000 0.000 0.212 215 G C 0.602 175.055 174.900 -0.746 0.000 1.142 215 G CA -0.189 44.786 45.100 -0.208 0.000 0.789 215 G HN 0.474 nan 8.290 nan 0.000 0.535 216 I N 2.136 122.195 120.570 -0.852 0.000 2.919 216 I HA 0.013 4.183 4.170 0.000 0.000 0.299 216 I C -1.907 173.863 176.117 -0.579 0.000 1.221 216 I CA -1.267 59.461 61.300 -0.954 0.000 1.424 216 I CB 0.493 38.207 38.000 -0.478 0.000 1.358 216 I HN -0.061 nan 8.210 nan 0.000 0.551 217 P HA -0.040 nan 4.420 nan 0.000 0.260 217 P C -0.164 176.956 177.300 -0.301 0.000 1.172 217 P CA 0.175 63.062 63.100 -0.356 0.000 0.760 217 P CB 0.257 31.755 31.700 -0.338 0.000 0.773 218 T N 1.313 115.719 114.554 -0.247 0.000 2.874 218 T HA 0.607 4.957 4.350 0.000 0.000 0.281 218 T C 0.507 175.079 174.700 -0.213 0.000 0.994 218 T CA -0.896 61.075 62.100 -0.215 0.000 1.015 218 T CB 0.569 69.341 68.868 -0.159 0.000 1.028 218 T HN 0.317 nan 8.240 nan 0.000 0.523 219 I N -0.523 119.924 120.570 -0.205 0.000 2.437 219 I HA 0.524 4.694 4.170 0.000 0.000 0.298 219 I C 0.992 177.040 176.117 -0.115 0.000 0.984 219 I CA -1.336 59.855 61.300 -0.183 0.000 1.214 219 I CB 1.820 39.685 38.000 -0.226 0.000 1.365 219 I HN 0.828 nan 8.210 nan 0.000 0.469 220 K N 2.845 123.191 120.400 -0.091 0.000 2.305 220 K HA 0.105 4.425 4.320 0.000 0.000 0.199 220 K C 0.638 177.218 176.600 -0.034 0.000 1.047 220 K CA 0.396 56.645 56.287 -0.063 0.000 0.976 220 K CB 0.048 32.512 32.500 -0.060 0.000 0.765 220 K HN 0.641 nan 8.250 nan 0.000 0.474 221 S N 0.724 116.414 115.700 -0.017 0.000 2.532 221 S HA 0.383 4.853 4.470 0.000 0.000 0.299 221 S C -2.196 172.439 174.600 0.058 0.000 1.105 221 S CA -1.726 56.482 58.200 0.013 0.000 1.018 221 S CB 1.742 64.951 63.200 0.015 0.000 1.021 221 S HN -0.016 nan 8.310 nan 0.000 0.483 222 P HA 0.058 nan 4.420 nan 0.000 0.233 222 P C 0.930 178.384 177.300 0.257 0.000 1.167 222 P CA 0.818 64.007 63.100 0.148 0.000 0.770 222 P CB -0.266 31.488 31.700 0.091 0.000 0.837 223 T N -3.134 111.499 114.554 0.131 0.000 3.129 223 T HA 0.258 4.608 4.350 0.000 0.000 0.267 223 T C 0.210 174.896 174.700 -0.024 0.000 1.018 223 T CA -0.430 61.654 62.100 -0.028 0.000 0.903 223 T CB -0.314 68.502 68.868 -0.085 0.000 1.067 223 T HN 0.321 nan 8.240 nan 0.000 0.549 224 E N -0.762 119.565 120.200 0.211 0.000 2.407 224 E HA 0.655 5.005 4.350 0.000 0.000 0.279 224 E C -2.079 174.680 176.600 0.265 0.000 1.012 224 E CA -1.232 55.301 56.400 0.221 0.000 0.800 224 E CB 1.920 31.666 29.700 0.076 0.000 1.276 224 E HN 0.004 nan 8.360 nan 0.000 0.452 225 V N 1.410 121.441 119.914 0.195 0.000 2.656 225 V HA 0.577 4.697 4.120 0.000 0.000 0.307 225 V C -0.472 175.618 176.094 -0.007 0.000 1.051 225 V CA 0.177 62.474 62.300 -0.005 0.000 0.893 225 V CB 2.025 33.734 31.823 -0.190 0.000 0.999 225 V HN 0.939 nan 8.190 nan 0.000 0.426 226 T N 3.900 118.425 114.554 -0.048 0.000 2.902 226 T HA 0.425 4.775 4.350 0.000 0.000 0.280 226 T C 1.279 175.965 174.700 -0.022 0.000 0.992 226 T CA -0.501 61.583 62.100 -0.026 0.000 1.015 226 T CB 1.253 70.099 68.868 -0.038 0.000 1.044 226 T HN 0.526 nan 8.240 nan 0.000 0.520 227 L N 0.835 122.060 121.223 0.004 0.000 2.079 227 L HA -0.054 4.286 4.340 0.000 0.000 0.210 227 L C 2.534 179.408 176.870 0.007 0.000 1.081 227 L CA 1.019 55.872 54.840 0.022 0.000 0.752 227 L CB -0.721 41.357 42.059 0.032 0.000 0.896 227 L HN 0.619 nan 8.230 nan 0.000 0.433 228 L N -0.046 121.166 121.223 -0.019 0.000 2.046 228 L HA -0.203 4.137 4.340 0.000 0.000 0.208 228 L C 2.373 179.160 176.870 -0.139 0.000 1.077 228 L CA 1.775 56.584 54.840 -0.052 0.000 0.747 228 L CB -0.449 41.564 42.059 -0.077 0.000 0.896 228 L HN 0.201 nan 8.230 nan 0.000 0.432 229 E N -0.556 119.553 120.200 -0.151 0.000 2.077 229 E HA -0.230 4.120 4.350 0.000 0.000 0.193 229 E C 2.037 178.533 176.600 -0.174 0.000 0.989 229 E CA 1.410 57.687 56.400 -0.206 0.000 0.800 229 E CB -0.139 29.436 29.700 -0.207 0.000 0.746 229 E HN 0.613 nan 8.360 nan 0.000 0.452 230 E N 0.688 120.831 120.200 -0.096 0.000 2.118 230 E HA -0.217 4.133 4.350 0.000 0.000 0.195 230 E C 1.589 178.221 176.600 0.054 0.000 0.992 230 E CA 1.251 57.657 56.400 0.010 0.000 0.804 230 E CB -0.039 29.740 29.700 0.132 0.000 0.741 230 E HN 0.183 nan 8.360 nan 0.000 0.458 231 D N 0.253 120.677 120.400 0.038 0.000 2.123 231 D HA -0.084 4.556 4.640 0.000 0.000 0.200 231 D C 1.718 178.082 176.300 0.108 0.000 0.976 231 D CA 0.976 55.040 54.000 0.107 0.000 0.831 231 D CB 0.162 41.061 40.800 0.166 0.000 0.974 231 D HN 0.012 nan 8.370 nan 0.000 0.469 232 K N -0.112 120.241 120.400 -0.079 0.000 2.025 232 K HA -0.070 4.250 4.320 0.000 0.000 0.207 232 K C 2.170 178.747 176.600 -0.039 0.000 1.049 232 K CA 0.779 56.945 56.287 -0.202 0.000 0.933 232 K CB -0.073 32.103 32.500 -0.539 0.000 0.714 232 K HN 0.190 nan 8.250 nan 0.000 0.438 233 I N 0.868 121.394 120.570 -0.073 0.000 2.179 233 I HA -0.345 3.825 4.170 0.000 0.000 0.242 233 I C 2.476 178.648 176.117 0.092 0.000 1.088 233 I CA 1.091 62.371 61.300 -0.034 0.000 1.357 233 I CB -0.319 37.617 38.000 -0.107 0.000 1.051 233 I HN 0.226 nan 8.210 nan 0.000 0.409 234 C N 0.718 120.090 119.300 0.120 0.000 2.446 234 C HA -0.051 4.409 4.460 0.000 0.000 0.277 234 C C 2.998 178.060 174.990 0.119 0.000 1.275 234 C CA 0.805 59.898 59.018 0.125 0.000 1.727 234 C CB -1.773 26.038 27.740 0.118 0.000 2.010 234 C HN 0.678 nan 8.230 nan 0.000 0.486 235 G N -0.868 108.025 108.800 0.155 0.000 2.491 235 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 235 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 235 G C 1.415 176.420 174.900 0.175 0.000 1.180 235 G CA 1.284 46.492 45.100 0.180 0.000 0.774 235 G HN 0.591 nan 8.290 nan 0.000 0.562 236 Y N 1.019 121.363 120.300 0.073 0.000 2.114 236 Y HA -0.151 4.399 4.550 0.000 0.000 0.284 236 Y C 2.939 178.843 175.900 0.008 0.000 1.143 236 Y CA 1.926 60.053 58.100 0.044 0.000 1.135 236 Y CB -0.280 38.175 38.460 -0.009 0.000 0.980 236 Y HN 0.045 nan 8.280 nan 0.000 0.499 237 V N 0.465 120.483 119.914 0.172 0.000 2.295 237 V HA -0.342 3.778 4.120 0.000 0.000 0.246 237 V C 2.679 178.754 176.094 -0.031 0.000 1.049 237 V CA 1.835 64.158 62.300 0.039 0.000 1.024 237 V CB -1.664 30.181 31.823 0.037 0.000 0.648 237 V HN 0.576 nan 8.190 nan 0.000 0.447 238 A N 0.759 123.578 122.820 -0.000 0.000 1.908 238 A HA -0.150 4.170 4.320 0.000 0.000 0.218 238 A C 2.415 179.965 177.584 -0.056 0.000 1.181 238 A CA 2.015 54.039 52.037 -0.022 0.000 0.627 238 A CB -1.339 17.661 19.000 -0.000 0.000 0.818 238 A HN 0.567 nan 8.150 nan 0.000 0.445 239 G N -0.824 107.947 108.800 -0.048 0.000 2.479 239 G HA2 0.015 3.975 3.960 0.000 0.000 0.220 239 G HA3 0.015 3.975 3.960 0.000 0.000 0.220 239 G C 1.359 176.207 174.900 -0.087 0.000 1.115 239 G CA 1.209 46.287 45.100 -0.038 0.000 0.757 239 G HN 0.741 nan 8.290 nan 0.000 0.560 240 G N 0.707 109.432 108.800 -0.125 0.000 2.448 240 G HA2 -0.046 3.914 3.960 0.000 0.000 0.218 240 G HA3 -0.046 3.914 3.960 0.000 0.000 0.218 240 G C 1.725 176.573 174.900 -0.087 0.000 1.135 240 G CA 0.473 45.510 45.100 -0.105 0.000 0.784 240 G HN 0.438 nan 8.290 nan 0.000 0.543 241 L N -0.290 120.874 121.223 -0.098 0.000 2.013 241 L HA -0.164 4.176 4.340 0.000 0.000 0.212 241 L C 2.872 179.664 176.870 -0.130 0.000 1.073 241 L CA 1.931 56.717 54.840 -0.090 0.000 0.753 241 L CB -0.309 41.702 42.059 -0.080 0.000 0.890 241 L HN 0.309 nan 8.230 nan 0.000 0.432 242 M N -1.704 117.751 119.600 -0.243 0.000 2.134 242 M HA -0.171 4.309 4.480 0.000 0.000 0.262 242 M C 2.074 178.204 176.300 -0.283 0.000 1.076 242 M CA 1.708 56.798 55.300 -0.350 0.000 1.143 242 M CB 0.015 32.226 32.600 -0.647 0.000 1.346 242 M HN 0.073 nan 8.290 nan 0.000 0.421 243 Y N -0.390 119.874 120.300 -0.060 0.000 2.517 243 Y HA 0.285 4.835 4.550 0.000 0.000 0.281 243 Y C 2.118 177.986 175.900 -0.054 0.000 1.125 243 Y CA 0.572 58.635 58.100 -0.061 0.000 1.283 243 Y CB -0.579 37.829 38.460 -0.087 0.000 1.042 243 Y HN 0.333 nan 8.280 nan 0.000 0.547 244 A N -0.513 122.341 122.820 0.057 0.000 2.345 244 A HA 0.475 4.795 4.320 0.000 0.000 0.225 244 A C 2.194 179.796 177.584 0.030 0.000 1.243 244 A CA 0.629 52.690 52.037 0.040 0.000 0.875 244 A CB -0.679 18.334 19.000 0.021 0.000 0.929 244 A HN 0.266 nan 8.150 nan 0.000 0.502 245 A N 1.657 124.486 122.820 0.015 0.000 1.917 245 A HA -0.074 4.246 4.320 0.000 0.000 0.219 245 A C 0.207 177.804 177.584 0.021 0.000 1.182 245 A CA 1.956 53.998 52.037 0.008 0.000 0.633 245 A CB -1.542 17.451 19.000 -0.012 0.000 0.819 245 A HN 0.447 nan 8.150 nan 0.000 0.448 246 P HA -0.142 nan 4.420 nan 0.000 0.216 246 P C 0.719 178.038 177.300 0.032 0.000 1.150 246 P CA 1.439 64.556 63.100 0.030 0.000 0.837 246 P CB -0.089 31.632 31.700 0.034 0.000 0.786 247 K N -0.974 119.448 120.400 0.037 0.000 2.458 247 K HA 0.043 4.363 4.320 0.000 0.000 0.194 247 K C 0.921 177.549 176.600 0.046 0.000 1.024 247 K CA -0.050 56.262 56.287 0.042 0.000 1.108 247 K CB -0.063 32.467 32.500 0.049 0.000 0.846 247 K HN 0.005 nan 8.250 nan 0.000 0.518 248 R N 2.134 122.659 120.500 0.041 0.000 2.391 248 R HA 0.105 4.445 4.340 0.000 0.000 0.310 248 R C -0.854 175.473 176.300 0.045 0.000 1.174 248 R CA -0.334 55.795 56.100 0.049 0.000 1.118 248 R CB 0.175 30.499 30.300 0.041 0.000 1.134 248 R HN -0.078 nan 8.270 nan 0.000 0.524 249 K N 1.777 122.208 120.400 0.050 0.000 2.485 249 K HA -0.022 4.298 4.320 0.000 0.000 0.277 249 K C 0.190 176.813 176.600 0.037 0.000 0.990 249 K CA 0.379 56.690 56.287 0.041 0.000 0.994 249 K CB 0.545 33.071 32.500 0.043 0.000 0.906 249 K HN 0.644 nan 8.250 nan 0.000 0.488 250 S N 1.102 116.816 115.700 0.024 0.000 2.564 250 S HA 0.303 4.773 4.470 0.000 0.000 0.278 250 S C 0.015 174.621 174.600 0.010 0.000 1.333 250 S CA -1.018 57.192 58.200 0.017 0.000 1.048 250 S CB 1.306 64.513 63.200 0.011 0.000 0.900 250 S HN 0.393 nan 8.310 nan 0.000 0.505 251 V N 0.000 119.916 119.914 0.003 0.000 2.409 251 V HA 0.000 4.120 4.120 0.000 0.000 0.244 251 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 251 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556