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 1yi7_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLIKNPILRG FNPDPSICRA DTDYYIATST FEWFPGVQIH HSKDLVNWHL DATA SEQUENCE VAHPLNRTSL LDXKGNPNSG GIWAPDLSYH DGKFWLIYTD VKVTDGXWKD DATA SEQUENCE CHNYLTTCES VDGVWSDPIT LNGSGFDASL FHDNDGKKYL VNXYWDQRTY DATA SEQUENCE NHNFYGIVLQ EYSDKEKKLI GKAKIIYKGT DIKYTEGPHI YHIGDYYYLF DATA SEQUENCE TAEGGTTYEH SETVARSKNI DGPYEIDPEY PLLTSWHDPR NSLQKCGHAS DATA SEQUENCE LVHTHTDEWY LAHLVGRPLP VGNQPVLEQR GYCPLGRETS IQRIEWVDNW DATA SEQUENCE PRVVGGKQGS VNVEAPKIPE VKWEKTYDEK DNFDSDKLNI NFQSLRIPLT DATA SEQUENCE ENIASLKAKK GNLRLYGKES LTSTFTQAFI ARRWQSFKFD ASTSVSFSPD DATA SEQUENCE TFQQAAGLTC YYNTENWSTI QVTWNEDKGR VIDIVCCDNF HFDXPLKSNV DATA SEQUENCE IPIPKDVEYI HLKVEVRVET YQYSYSFDGI NWSKVPAIFE SRKLSDDYVQ DATA SEQUENCE GGGFFTGAFV GINCIDITGN NKPADFDYFC YKEE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.011 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 L N 1.740 122.974 121.223 0.017 0.000 2.386 3 L HA 0.669 5.009 4.340 0.000 0.000 0.271 3 L C -0.694 176.204 176.870 0.046 0.000 0.993 3 L CA -0.542 54.322 54.840 0.040 0.000 0.819 3 L CB 1.464 43.549 42.059 0.043 0.000 1.294 3 L HN 0.699 nan 8.230 nan 0.000 0.414 4 I N 2.311 122.923 120.570 0.070 0.000 2.575 4 I HA 0.178 4.349 4.170 0.000 0.000 0.285 4 I C 0.156 176.325 176.117 0.086 0.000 1.085 4 I CA -0.218 61.134 61.300 0.087 0.000 1.403 4 I CB 0.677 38.747 38.000 0.118 0.000 1.409 4 I HN 0.485 nan 8.210 nan 0.000 0.557 5 K N 6.406 126.857 120.400 0.084 0.000 2.449 5 K HA 0.327 4.647 4.320 0.000 0.000 0.257 5 K C -0.893 175.747 176.600 0.066 0.000 0.989 5 K CA -0.449 55.882 56.287 0.073 0.000 0.916 5 K CB 0.547 33.087 32.500 0.066 0.000 1.136 5 K HN 0.395 nan 8.250 nan 0.000 0.439 6 N N 4.450 123.187 118.700 0.062 0.000 2.515 6 N HA 0.369 5.110 4.740 0.000 0.000 0.279 6 N C -2.488 173.045 175.510 0.038 0.000 1.164 6 N CA -1.612 51.459 53.050 0.034 0.000 0.982 6 N CB 0.970 39.482 38.487 0.041 0.000 1.170 6 N HN 0.458 nan 8.380 nan 0.000 0.474 7 P HA 0.209 nan 4.420 nan 0.000 0.278 7 P C 0.904 178.162 177.300 -0.070 0.000 1.238 7 P CA -0.331 62.737 63.100 -0.054 0.000 0.794 7 P CB 0.641 32.300 31.700 -0.067 0.000 0.955 8 I N -0.326 120.157 120.570 -0.145 0.000 2.584 8 I HA 0.082 4.253 4.170 0.000 0.000 0.255 8 I C 0.244 176.197 176.117 -0.275 0.000 1.145 8 I CA 0.996 62.195 61.300 -0.168 0.000 1.462 8 I CB -0.323 37.499 38.000 -0.297 0.000 1.102 8 I HN 0.064 nan 8.210 nan 0.000 0.433 9 L N 2.967 123.965 121.223 -0.376 0.000 2.316 9 L HA 0.540 4.880 4.340 0.000 0.000 0.280 9 L C -0.274 176.450 176.870 -0.244 0.000 1.006 9 L CA -0.424 54.169 54.840 -0.413 0.000 0.836 9 L CB 1.188 42.848 42.059 -0.666 0.000 1.221 9 L HN 0.148 nan 8.230 nan 0.000 0.418 10 R N 1.446 121.854 120.500 -0.154 0.000 2.596 10 R HA 0.731 5.071 4.340 0.000 0.000 0.267 10 R C 0.548 176.782 176.300 -0.111 0.000 1.026 10 R CA -0.099 55.937 56.100 -0.106 0.000 1.087 10 R CB 1.350 31.611 30.300 -0.066 0.000 1.132 10 R HN 0.780 nan 8.270 nan 0.000 0.531 11 G N 1.225 109.972 108.800 -0.088 0.000 2.740 11 G HA2 -0.346 3.614 3.960 0.000 0.000 0.250 11 G HA3 -0.346 3.614 3.960 0.000 0.000 0.250 11 G C -0.456 174.432 174.900 -0.020 0.000 1.358 11 G CA -0.023 45.036 45.100 -0.067 0.000 0.897 11 G HN 0.617 nan 8.290 nan 0.000 0.567 12 F N 2.409 122.250 119.950 -0.182 0.000 2.452 12 F HA 0.336 4.863 4.527 0.000 0.000 0.358 12 F C 0.585 176.348 175.800 -0.062 0.000 1.141 12 F CA -0.130 57.803 58.000 -0.111 0.000 1.004 12 F CB -0.464 38.452 39.000 -0.139 0.000 1.046 12 F HN 0.353 nan 8.300 nan 0.000 0.575 13 N N 6.956 125.558 118.700 -0.164 0.000 2.732 13 N HA 0.191 4.931 4.740 0.000 0.000 0.230 13 N C -3.004 172.427 175.510 -0.131 0.000 1.487 13 N CA -0.716 52.171 53.050 -0.272 0.000 0.765 13 N CB 1.438 39.770 38.487 -0.258 0.000 1.384 13 N HN 0.261 nan 8.380 nan 0.000 0.530 14 P HA 0.314 nan 4.420 nan 0.000 0.279 14 P C -0.522 176.765 177.300 -0.022 0.000 1.276 14 P CA 0.054 63.175 63.100 0.035 0.000 0.801 14 P CB 0.699 32.498 31.700 0.165 0.000 1.127 15 D N -2.390 117.987 120.400 -0.038 0.000 2.697 15 D HA -0.113 4.528 4.640 0.000 0.000 0.238 15 D C -1.994 174.339 176.300 0.055 0.000 1.152 15 D CA 0.414 54.345 54.000 -0.115 0.000 0.666 15 D CB -1.669 38.938 40.800 -0.321 0.000 1.037 15 D HN 0.347 nan 8.370 nan 0.000 0.423 16 P HA 0.046 nan 4.420 nan 0.000 0.267 16 P C -0.178 177.222 177.300 0.166 0.000 1.209 16 P CA 0.153 63.292 63.100 0.065 0.000 0.763 16 P CB 1.285 32.978 31.700 -0.011 0.000 0.816 17 S N 4.334 120.123 115.700 0.148 0.000 2.520 17 S HA 0.407 4.877 4.470 0.000 0.000 0.324 17 S C -0.220 174.493 174.600 0.188 0.000 1.069 17 S CA -0.888 57.416 58.200 0.174 0.000 1.121 17 S CB -0.437 62.877 63.200 0.190 0.000 0.971 17 S HN 0.415 nan 8.310 nan 0.000 0.463 18 I N 4.793 125.483 120.570 0.199 0.000 2.440 18 I HA 0.596 4.767 4.170 0.000 0.000 0.294 18 I C -0.593 175.730 176.117 0.342 0.000 0.995 18 I CA -0.341 61.124 61.300 0.275 0.000 1.306 18 I CB 0.912 39.069 38.000 0.262 0.000 1.407 18 I HN 0.764 nan 8.210 nan 0.000 0.501 19 C N 8.080 127.642 119.300 0.437 0.000 2.642 19 C HA 0.466 4.926 4.460 0.000 0.000 0.344 19 C C -0.547 174.723 174.990 0.468 0.000 1.110 19 C CA -0.709 58.589 59.018 0.467 0.000 1.298 19 C CB 1.224 29.282 27.740 0.530 0.000 1.827 19 C HN 0.947 nan 8.230 nan 0.000 0.467 20 R N 4.288 124.997 120.500 0.349 0.000 2.265 20 R HA 0.701 5.041 4.340 0.000 0.000 0.319 20 R C -0.544 175.771 176.300 0.025 0.000 1.006 20 R CA -0.004 56.152 56.100 0.093 0.000 0.880 20 R CB 1.147 31.504 30.300 0.094 0.000 1.077 20 R HN 0.922 nan 8.270 nan 0.000 0.454 21 A N 5.156 127.876 122.820 -0.168 0.000 2.483 21 A HA 0.327 4.647 4.320 0.000 0.000 0.308 21 A C -0.220 177.138 177.584 -0.376 0.000 1.291 21 A CA -0.617 51.124 52.037 -0.494 0.000 0.774 21 A CB 0.426 18.997 19.000 -0.716 0.000 1.134 21 A HN 1.033 nan 8.150 nan 0.000 0.471 22 D N 1.116 121.361 120.400 -0.258 0.000 4.372 22 D HA -0.261 4.379 4.640 0.000 0.000 0.169 22 D C 1.246 177.342 176.300 -0.340 0.000 0.680 22 D CA 3.084 56.956 54.000 -0.213 0.000 1.152 22 D CB -1.013 39.684 40.800 -0.172 0.000 0.585 22 D HN 0.990 nan 8.370 nan 0.000 0.493 23 T N -1.499 112.818 114.554 -0.395 0.000 3.129 23 T HA 0.238 4.588 4.350 0.000 0.000 0.267 23 T C -0.077 174.359 174.700 -0.439 0.000 1.018 23 T CA -0.306 61.467 62.100 -0.544 0.000 0.903 23 T CB 0.509 69.004 68.868 -0.621 0.000 1.067 23 T HN 0.086 nan 8.240 nan 0.000 0.549 24 D N 1.365 121.505 120.400 -0.433 0.000 2.210 24 D HA 0.377 5.017 4.640 0.000 0.000 0.249 24 D C -1.089 174.762 176.300 -0.748 0.000 1.062 24 D CA -0.135 53.644 54.000 -0.368 0.000 0.891 24 D CB 1.173 41.919 40.800 -0.090 0.000 1.186 24 D HN 0.316 nan 8.370 nan 0.000 0.432 25 Y N 0.878 120.942 120.300 -0.393 0.000 2.376 25 Y HA 0.370 4.920 4.550 0.000 0.000 0.340 25 Y C -0.578 175.126 175.900 -0.328 0.000 0.965 25 Y CA -0.880 57.089 58.100 -0.219 0.000 1.078 25 Y CB 1.347 39.719 38.460 -0.148 0.000 1.193 25 Y HN 0.229 nan 8.280 nan 0.000 0.452 26 Y N 2.794 123.364 120.300 0.449 0.000 2.499 26 Y HA 0.686 5.237 4.550 0.000 0.000 0.347 26 Y C -0.551 175.599 175.900 0.417 0.000 0.987 26 Y CA -1.247 57.106 58.100 0.423 0.000 1.044 26 Y CB 1.855 40.472 38.460 0.262 0.000 1.245 26 Y HN 0.374 nan 8.280 nan 0.000 0.461 27 I N 2.486 123.344 120.570 0.479 0.000 2.436 27 I HA 0.642 4.812 4.170 0.000 0.000 0.289 27 I C -0.524 175.693 176.117 0.166 0.000 1.010 27 I CA -0.959 60.467 61.300 0.211 0.000 1.098 27 I CB 1.692 39.632 38.000 -0.099 0.000 1.266 27 I HN 0.716 nan 8.210 nan 0.000 0.434 28 A N 4.490 127.387 122.820 0.129 0.000 2.301 28 A HA 0.797 5.117 4.320 0.000 0.000 0.312 28 A C 0.030 177.621 177.584 0.013 0.000 1.182 28 A CA -0.327 51.739 52.037 0.049 0.000 0.826 28 A CB 0.652 19.679 19.000 0.046 0.000 1.134 28 A HN 0.725 nan 8.150 nan 0.000 0.501 29 T N -0.496 114.032 114.554 -0.043 0.000 2.924 29 T HA 0.689 5.040 4.350 0.000 0.000 0.291 29 T C 0.117 174.744 174.700 -0.121 0.000 1.045 29 T CA -0.209 61.842 62.100 -0.083 0.000 1.015 29 T CB 1.174 69.960 68.868 -0.136 0.000 1.103 29 T HN 1.021 nan 8.240 nan 0.000 0.496 30 S N 0.630 116.257 115.700 -0.122 0.000 2.580 30 S HA 0.429 4.899 4.470 0.000 0.000 0.274 30 S C 1.012 175.552 174.600 -0.099 0.000 1.329 30 S CA -0.113 57.978 58.200 -0.182 0.000 1.036 30 S CB 0.652 63.643 63.200 -0.349 0.000 0.919 30 S HN 1.090 nan 8.310 nan 0.000 0.515 31 T N -2.111 112.433 114.554 -0.016 0.000 3.016 31 T HA 0.334 4.684 4.350 0.000 0.000 0.271 31 T C 0.496 175.626 174.700 0.717 0.000 0.968 31 T CA -0.288 62.027 62.100 0.359 0.000 0.891 31 T CB -0.830 68.149 68.868 0.185 0.000 1.149 31 T HN 0.536 nan 8.240 nan 0.000 0.524 32 F N 2.741 122.935 119.950 0.407 0.000 2.756 32 F HA -0.345 4.182 4.527 0.000 0.000 0.240 32 F C 1.799 177.750 175.800 0.251 0.000 1.487 32 F CA 1.963 60.180 58.000 0.362 0.000 1.859 32 F CB -1.091 38.113 39.000 0.340 0.000 1.319 32 F HN 0.329 nan 8.300 nan 0.000 0.230 33 E N 0.618 121.019 120.200 0.335 0.000 2.502 33 E HA -0.016 4.334 4.350 0.000 0.000 0.194 33 E C -0.248 176.294 176.600 -0.096 0.000 1.062 33 E CA 0.477 56.890 56.400 0.022 0.000 0.867 33 E CB -0.395 29.201 29.700 -0.172 0.000 0.888 33 E HN 0.507 nan 8.360 nan 0.000 0.510 34 W N 0.851 122.243 121.300 0.153 0.000 2.351 34 W HA 0.439 5.099 4.660 0.001 0.000 0.311 34 W C -0.432 176.137 176.519 0.084 0.000 1.168 34 W CA -0.841 56.549 57.345 0.074 0.000 1.200 34 W CB 0.683 30.222 29.460 0.132 0.000 1.221 34 W HN -0.126 nan 8.180 nan 0.000 0.519 35 F N 6.215 126.247 119.950 0.136 0.000 2.508 35 F HA 0.553 5.081 4.527 0.000 0.000 0.325 35 F C -1.870 173.891 175.800 -0.065 0.000 1.090 35 F CA -2.857 55.145 58.000 0.002 0.000 0.945 35 F CB 1.437 40.404 39.000 -0.055 0.000 1.156 35 F HN 0.071 nan 8.300 nan 0.000 0.463 36 P HA 0.263 nan 4.420 nan 0.000 0.276 36 P C -0.687 176.231 177.300 -0.637 0.000 1.261 36 P CA -0.303 62.089 63.100 -1.180 0.000 0.800 36 P CB 0.919 32.146 31.700 -0.787 0.000 1.066 37 G N -0.509 107.883 108.800 -0.680 0.000 2.395 37 G HA2 0.468 4.428 3.960 0.000 0.000 0.283 37 G HA3 0.468 4.428 3.960 0.000 0.000 0.283 37 G C -0.600 174.137 174.900 -0.272 0.000 1.178 37 G CA -0.635 44.255 45.100 -0.350 0.000 0.837 37 G HN 0.429 nan 8.290 nan 0.000 0.518 38 V N 1.021 120.831 119.914 -0.173 0.000 3.457 38 V HA -0.185 3.935 4.120 0.000 0.000 0.472 38 V C 0.159 176.119 176.094 -0.223 0.000 0.682 38 V CA 0.125 62.303 62.300 -0.203 0.000 1.992 38 V CB -1.403 30.241 31.823 -0.299 0.000 2.437 38 V HN 0.953 nan 8.190 nan 0.000 0.499 39 Q N 4.368 124.045 119.800 -0.204 0.000 2.304 39 Q HA 0.576 4.916 4.340 0.000 0.000 0.260 39 Q C -0.120 175.697 176.000 -0.304 0.000 0.965 39 Q CA -0.007 55.567 55.803 -0.382 0.000 0.898 39 Q CB 1.857 30.455 28.738 -0.233 0.000 1.196 39 Q HN 0.742 nan 8.270 nan 0.000 0.402 40 I N 3.067 123.380 120.570 -0.430 0.000 2.389 40 I HA 0.252 4.423 4.170 0.000 0.000 0.288 40 I C -0.616 175.360 176.117 -0.235 0.000 0.999 40 I CA -0.693 60.489 61.300 -0.197 0.000 1.129 40 I CB 1.157 39.050 38.000 -0.179 0.000 1.288 40 I HN 0.558 nan 8.210 nan 0.000 0.444 41 H N 3.902 122.969 119.070 -0.005 0.000 2.533 41 H HA 0.476 5.032 4.556 0.000 0.000 0.343 41 H C -0.637 174.875 175.328 0.306 0.000 1.160 41 H CA -0.391 55.705 56.048 0.079 0.000 1.218 41 H CB 1.464 31.299 29.762 0.122 0.000 1.566 41 H HN 0.485 nan 8.280 nan 0.000 0.522 42 H N 0.658 119.815 119.070 0.145 0.000 2.679 42 H HA 0.612 5.168 4.556 0.000 0.000 0.367 42 H C -1.153 174.100 175.328 -0.126 0.000 1.162 42 H CA -0.572 55.435 56.048 -0.069 0.000 1.181 42 H CB 1.991 31.550 29.762 -0.337 0.000 1.693 42 H HN 0.560 nan 8.280 nan 0.000 0.538 43 S N 2.084 117.100 115.700 -1.140 0.000 2.550 43 S HA 0.270 4.741 4.470 0.000 0.000 0.270 43 S C -0.026 174.148 174.600 -0.709 0.000 1.145 43 S CA -0.746 56.851 58.200 -1.005 0.000 0.852 43 S CB 1.619 63.623 63.200 -1.992 0.000 1.119 43 S HN 0.705 nan 8.310 nan 0.000 0.465 44 K N 1.445 121.683 120.400 -0.270 0.000 2.308 44 K HA 0.155 4.476 4.320 0.000 0.000 0.197 44 K C 0.344 176.881 176.600 -0.105 0.000 1.049 44 K CA 0.980 57.218 56.287 -0.081 0.000 0.991 44 K CB -0.013 32.465 32.500 -0.037 0.000 0.836 44 K HN 0.796 nan 8.250 nan 0.000 0.500 45 D N -0.766 119.450 120.400 -0.306 0.000 2.500 45 D HA 0.082 4.722 4.640 0.000 0.000 0.217 45 D C 0.806 176.856 176.300 -0.416 0.000 1.159 45 D CA -0.217 53.594 54.000 -0.316 0.000 0.828 45 D CB -0.081 40.566 40.800 -0.254 0.000 1.039 45 D HN 0.002 nan 8.370 nan 0.000 0.512 46 L N -0.804 120.084 121.223 -0.560 0.000 4.988 46 L HA -0.302 4.038 4.340 0.000 0.000 0.439 46 L C 1.048 177.905 176.870 -0.022 0.000 1.080 46 L CA 0.731 55.372 54.840 -0.332 0.000 1.018 46 L CB -1.726 40.109 42.059 -0.373 0.000 1.945 46 L HN 0.121 nan 8.230 nan 0.000 0.782 47 V N -1.652 118.163 119.914 -0.164 0.000 2.581 47 V HA 0.139 4.259 4.120 0.000 0.000 0.240 47 V C 1.108 177.238 176.094 0.060 0.000 1.054 47 V CA 1.321 63.621 62.300 -0.000 0.000 1.076 47 V CB 0.079 31.863 31.823 -0.065 0.000 0.748 47 V HN 0.352 nan 8.190 nan 0.000 0.474 48 N N -0.491 118.124 118.700 -0.142 0.000 2.372 48 N HA 0.352 5.092 4.740 0.000 0.000 0.291 48 N C -1.673 173.857 175.510 0.033 0.000 1.024 48 N CA -0.245 52.818 53.050 0.021 0.000 0.873 48 N CB 1.849 40.264 38.487 -0.121 0.000 1.206 48 N HN 0.246 nan 8.380 nan 0.000 0.486 49 W N 0.277 121.789 121.300 0.353 0.000 2.950 49 W HA 0.375 5.035 4.660 0.000 0.000 0.340 49 W C 0.068 176.753 176.519 0.276 0.000 1.139 49 W CA -0.559 56.952 57.345 0.277 0.000 1.188 49 W CB 1.028 30.554 29.460 0.110 0.000 1.426 49 W HN 0.536 nan 8.180 nan 0.000 0.531 50 H N -0.204 118.900 119.070 0.056 0.000 2.974 50 H HA 0.637 5.193 4.556 0.000 0.000 0.366 50 H C -1.562 173.743 175.328 -0.038 0.000 1.155 50 H CA -1.511 54.509 56.048 -0.047 0.000 1.186 50 H CB 1.552 31.096 29.762 -0.364 0.000 1.799 50 H HN 0.392 nan 8.280 nan 0.000 0.541 51 L N 4.106 125.244 121.223 -0.142 0.000 2.361 51 L HA 0.154 4.494 4.340 0.000 0.000 0.278 51 L C 0.500 177.093 176.870 -0.461 0.000 1.113 51 L CA 0.248 54.784 54.840 -0.507 0.000 0.849 51 L CB 0.903 42.698 42.059 -0.440 0.000 1.155 51 L HN 0.813 nan 8.230 nan 0.000 0.452 52 V N 2.185 121.798 119.914 -0.501 0.000 3.497 52 V HA 0.824 4.944 4.120 0.000 0.000 0.272 52 V C 0.368 176.280 176.094 -0.303 0.000 1.474 52 V CA 0.505 62.562 62.300 -0.405 0.000 1.025 52 V CB -0.191 31.349 31.823 -0.472 0.000 0.820 52 V HN 0.964 nan 8.190 nan 0.000 0.437 53 A N -0.250 122.335 122.820 -0.392 0.000 2.612 53 A HA 0.857 5.178 4.320 0.000 0.000 0.293 53 A C -1.607 175.621 177.584 -0.592 0.000 1.075 53 A CA -0.520 51.325 52.037 -0.320 0.000 0.680 53 A CB 1.124 20.001 19.000 -0.206 0.000 1.279 53 A HN 0.582 nan 8.150 nan 0.000 0.411 54 H N 1.171 120.110 119.070 -0.217 0.000 2.917 54 H HA 0.362 4.918 4.556 0.000 0.000 0.279 54 H C -2.324 172.794 175.328 -0.349 0.000 1.211 54 H CA -1.261 54.612 56.048 -0.292 0.000 1.534 54 H CB 1.372 30.966 29.762 -0.280 0.000 1.581 54 H HN 0.384 nan 8.280 nan 0.000 0.510 55 P HA -0.168 nan 4.420 nan 0.000 0.216 55 P C 0.028 177.001 177.300 -0.545 0.000 1.153 55 P CA 1.198 63.866 63.100 -0.720 0.000 0.858 55 P CB 0.407 31.165 31.700 -1.570 0.000 0.789 56 L N 0.727 121.611 121.223 -0.564 0.000 2.387 56 L HA 0.201 4.541 4.340 0.000 0.000 0.267 56 L C 0.683 177.234 176.870 -0.531 0.000 1.197 56 L CA -0.198 54.318 54.840 -0.539 0.000 1.070 56 L CB -0.638 41.015 42.059 -0.677 0.000 1.349 56 L HN 0.067 nan 8.230 nan 0.000 0.422 57 N N 2.093 120.617 118.700 -0.293 0.000 2.238 57 N HA 0.076 4.817 4.740 0.000 0.000 0.235 57 N C -0.038 175.577 175.510 0.174 0.000 1.209 57 N CA -0.610 52.322 53.050 -0.198 0.000 0.879 57 N CB 0.594 39.009 38.487 -0.119 0.000 1.136 57 N HN 0.561 nan 8.380 nan 0.000 0.517 58 R N -2.385 118.233 120.500 0.197 0.000 2.668 58 R HA 0.471 4.812 4.340 0.000 0.000 0.272 58 R C -0.467 175.933 176.300 0.167 0.000 1.019 58 R CA -0.664 55.549 56.100 0.189 0.000 0.894 58 R CB 0.404 30.754 30.300 0.084 0.000 1.228 58 R HN -0.247 nan 8.270 nan 0.000 0.460 59 T N 0.714 115.320 114.554 0.087 0.000 2.778 59 T HA -0.202 4.148 4.350 0.000 0.000 0.269 59 T C 1.690 176.400 174.700 0.016 0.000 1.050 59 T CA 2.412 64.528 62.100 0.027 0.000 1.137 59 T CB -0.223 68.624 68.868 -0.034 0.000 0.860 59 T HN 0.760 nan 8.240 nan 0.000 0.468 60 S N 0.828 116.537 115.700 0.014 0.000 2.453 60 S HA 0.090 4.560 4.470 0.000 0.000 0.231 60 S C 1.942 176.532 174.600 -0.017 0.000 1.005 60 S CA 0.577 58.775 58.200 -0.004 0.000 0.949 60 S CB -0.444 62.760 63.200 0.007 0.000 0.774 60 S HN 0.414 nan 8.310 nan 0.000 0.510 61 L N -0.447 120.773 121.223 -0.004 0.000 2.202 61 L HA 0.422 4.763 4.340 0.000 0.000 0.205 61 L C 0.174 177.014 176.870 -0.050 0.000 1.083 61 L CA 0.362 55.184 54.840 -0.030 0.000 0.790 61 L CB 0.222 42.226 42.059 -0.091 0.000 0.942 61 L HN 0.303 nan 8.230 nan 0.000 0.452 62 L N -0.209 121.017 121.223 0.005 0.000 2.541 62 L HA 0.450 4.790 4.340 0.000 0.000 0.266 62 L C -1.325 175.622 176.870 0.127 0.000 0.966 62 L CA -0.246 54.632 54.840 0.063 0.000 0.871 62 L CB 1.261 43.331 42.059 0.018 0.000 1.232 62 L HN -0.163 nan 8.230 nan 0.000 0.408 66 G N 1.905 110.141 108.800 -0.940 0.000 2.184 66 G HA2 -0.296 3.665 3.960 0.000 0.000 0.264 66 G HA3 -0.296 3.665 3.960 0.000 0.000 0.264 66 G C -0.121 174.546 174.900 -0.388 0.000 0.975 66 G CA 0.492 44.983 45.100 -1.016 0.000 0.642 66 G HN 0.582 nan 8.290 nan 0.000 0.536 67 N N 2.260 120.809 118.700 -0.253 0.000 2.407 67 N HA 0.373 5.113 4.740 0.000 0.000 0.250 67 N C -1.771 173.695 175.510 -0.073 0.000 1.236 67 N CA -0.484 52.504 53.050 -0.104 0.000 0.879 67 N CB 0.653 39.115 38.487 -0.042 0.000 1.088 67 N HN 0.259 nan 8.380 nan 0.000 0.450 68 P HA 0.049 nan 4.420 nan 0.000 0.272 68 P C -0.585 176.745 177.300 0.050 0.000 1.230 68 P CA -0.275 62.839 63.100 0.023 0.000 0.788 68 P CB 0.484 32.214 31.700 0.050 0.000 0.949 69 N N 0.520 119.248 118.700 0.047 0.000 2.412 69 N HA -0.037 4.703 4.740 0.000 0.000 0.258 69 N C 0.604 176.171 175.510 0.095 0.000 1.236 69 N CA 0.676 53.755 53.050 0.050 0.000 0.882 69 N CB -0.555 37.965 38.487 0.054 0.000 1.066 69 N HN 0.349 nan 8.380 nan 0.000 0.465 70 S N -1.331 114.444 115.700 0.124 0.000 3.380 70 S HA -0.152 4.318 4.470 0.000 0.000 0.300 70 S C 0.927 175.911 174.600 0.639 0.000 1.255 70 S CA 1.030 59.358 58.200 0.214 0.000 0.963 70 S CB -1.304 61.808 63.200 -0.147 0.000 1.106 70 S HN 0.902 nan 8.310 nan 0.000 0.629 71 G N 0.052 109.142 108.800 0.483 0.000 2.582 71 G HA2 0.678 4.638 3.960 0.000 0.000 0.232 71 G HA3 0.678 4.638 3.960 0.000 0.000 0.232 71 G C 0.922 176.120 174.900 0.497 0.000 1.458 71 G CA 0.319 45.708 45.100 0.481 0.000 1.062 71 G HN 1.514 nan 8.290 nan 0.000 0.566 72 G N -0.736 108.206 108.800 0.237 0.000 2.550 72 G HA2 -0.221 3.740 3.960 0.000 0.000 0.277 72 G HA3 -0.221 3.740 3.960 0.000 0.000 0.277 72 G C 0.176 175.198 174.900 0.203 0.000 1.190 72 G CA 0.100 45.319 45.100 0.199 0.000 0.971 72 G HN 0.877 nan 8.290 nan 0.000 0.559 73 I N 1.431 122.081 120.570 0.132 0.000 2.471 73 I HA 0.211 4.381 4.170 0.000 0.000 0.294 73 I C 0.701 176.648 176.117 -0.284 0.000 1.123 73 I CA -0.346 60.958 61.300 0.007 0.000 1.336 73 I CB -0.977 36.996 38.000 -0.045 0.000 1.430 73 I HN 0.396 nan 8.210 nan 0.000 0.533 74 W N 4.506 125.531 121.300 -0.458 0.000 1.779 74 W HA 0.469 5.129 4.660 0.001 0.000 0.531 74 W C 0.755 177.062 176.519 -0.355 0.000 2.111 74 W CA -0.753 56.239 57.345 -0.587 0.000 2.396 74 W CB -0.293 29.025 29.460 -0.237 0.000 1.997 74 W HN 0.487 nan 8.180 nan 0.000 0.791 75 A N 3.998 126.842 122.820 0.040 0.000 2.561 75 A HA 0.213 4.533 4.320 0.000 0.000 0.251 75 A C -2.019 175.660 177.584 0.159 0.000 1.062 75 A CA -0.480 51.581 52.037 0.040 0.000 0.761 75 A CB -1.313 17.715 19.000 0.048 0.000 0.986 75 A HN 0.179 nan 8.150 nan 0.000 0.510 76 P HA 0.453 nan 4.420 nan 0.000 0.285 76 P C -1.236 176.199 177.300 0.225 0.000 1.269 76 P CA -0.412 62.782 63.100 0.156 0.000 0.844 76 P CB 1.520 33.258 31.700 0.063 0.000 1.094 77 D N 0.702 121.246 120.400 0.240 0.000 2.505 77 D HA 0.417 5.057 4.640 0.000 0.000 0.250 77 D C -1.517 174.945 176.300 0.269 0.000 1.164 77 D CA -0.446 53.716 54.000 0.270 0.000 0.870 77 D CB 0.523 41.502 40.800 0.298 0.000 1.160 77 D HN 0.043 nan 8.370 nan 0.000 0.549 78 L N 3.870 125.259 121.223 0.276 0.000 2.305 78 L HA 0.707 5.047 4.340 0.000 0.000 0.284 78 L C -0.754 176.370 176.870 0.423 0.000 1.013 78 L CA -0.136 54.918 54.840 0.357 0.000 0.819 78 L CB 1.235 43.480 42.059 0.309 0.000 1.227 78 L HN 0.504 nan 8.230 nan 0.000 0.417 79 S N 3.639 119.657 115.700 0.529 0.000 2.667 79 S HA 0.710 5.181 4.470 0.000 0.000 0.292 79 S C -1.275 173.686 174.600 0.600 0.000 1.126 79 S CA -0.682 57.830 58.200 0.519 0.000 0.881 79 S CB 1.655 65.140 63.200 0.474 0.000 1.132 79 S HN 0.556 nan 8.310 nan 0.000 0.492 80 Y N 0.374 120.830 120.300 0.259 0.000 2.386 80 Y HA 0.694 5.244 4.550 0.001 0.000 0.334 80 Y C -1.137 174.774 175.900 0.018 0.000 1.002 80 Y CA -0.261 57.860 58.100 0.035 0.000 1.068 80 Y CB 1.538 39.869 38.460 -0.214 0.000 1.203 80 Y HN 1.131 nan 8.280 nan 0.000 0.443 81 H N 3.767 122.461 119.070 -0.627 0.000 3.094 81 H HA 0.272 4.829 4.556 0.000 0.000 0.335 81 H C -1.074 174.064 175.328 -0.318 0.000 1.254 81 H CA -0.387 55.311 56.048 -0.583 0.000 1.240 81 H CB 1.197 30.328 29.762 -1.051 0.000 1.936 81 H HN 0.698 nan 8.280 nan 0.000 0.536 82 D N 3.142 123.297 120.400 -0.409 0.000 2.772 82 D HA -0.160 4.480 4.640 0.000 0.000 0.233 82 D C 1.020 177.179 176.300 -0.236 0.000 1.143 82 D CA 1.798 55.693 54.000 -0.175 0.000 0.700 82 D CB -1.435 39.438 40.800 0.123 0.000 1.076 82 D HN 1.171 nan 8.370 nan 0.000 0.430 83 G N 0.135 108.655 108.800 -0.466 0.000 2.168 83 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 83 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 83 G C 0.242 174.912 174.900 -0.383 0.000 0.997 83 G CA 1.351 46.221 45.100 -0.384 0.000 0.708 83 G HN 0.842 nan 8.290 nan 0.000 0.520 84 K N -1.465 118.597 120.400 -0.564 0.000 2.533 84 K HA 0.757 5.077 4.320 0.000 0.000 0.272 84 K C -0.828 175.523 176.600 -0.416 0.000 0.985 84 K CA -1.422 54.612 56.287 -0.420 0.000 0.876 84 K CB 1.192 33.436 32.500 -0.426 0.000 1.452 84 K HN -0.043 nan 8.250 nan 0.000 0.439 85 F N 0.701 120.596 119.950 -0.092 0.000 2.384 85 F HA 0.389 4.916 4.527 0.001 0.000 0.338 85 F C -0.545 175.282 175.800 0.045 0.000 1.103 85 F CA 0.118 58.198 58.000 0.133 0.000 1.157 85 F CB 0.756 39.802 39.000 0.076 0.000 1.167 85 F HN 0.373 nan 8.300 nan 0.000 0.529 86 W N 4.780 126.365 121.300 0.475 0.000 2.600 86 W HA 0.605 5.265 4.660 0.000 0.000 0.325 86 W C -1.451 175.358 176.519 0.483 0.000 1.034 86 W CA -0.810 56.799 57.345 0.440 0.000 1.226 86 W CB 1.360 31.030 29.460 0.349 0.000 1.379 86 W HN 0.139 nan 8.180 nan 0.000 0.466 87 L N 5.597 127.210 121.223 0.650 0.000 2.319 87 L HA 0.603 4.943 4.340 0.000 0.000 0.281 87 L C -1.061 176.025 176.870 0.361 0.000 1.005 87 L CA -0.829 54.238 54.840 0.378 0.000 0.828 87 L CB 0.528 42.583 42.059 -0.007 0.000 1.227 87 L HN 0.221 nan 8.230 nan 0.000 0.415 88 I N 6.444 127.193 120.570 0.297 0.000 2.331 88 I HA 0.316 4.486 4.170 0.000 0.000 0.292 88 I C -0.393 175.890 176.117 0.277 0.000 0.998 88 I CA -0.353 61.081 61.300 0.223 0.000 1.267 88 I CB 0.662 38.756 38.000 0.156 0.000 1.386 88 I HN 0.664 nan 8.210 nan 0.000 0.476 89 Y N 2.930 123.305 120.300 0.125 0.000 2.576 89 Y HA 0.787 5.337 4.550 0.001 0.000 0.346 89 Y C -0.563 175.433 175.900 0.159 0.000 1.018 89 Y CA -1.248 56.920 58.100 0.114 0.000 1.050 89 Y CB 1.225 39.717 38.460 0.054 0.000 1.280 89 Y HN 0.380 nan 8.280 nan 0.000 0.474 90 T N 2.173 116.877 114.554 0.251 0.000 2.824 90 T HA 0.258 4.609 4.350 0.000 0.000 0.282 90 T C -1.745 173.064 174.700 0.181 0.000 0.993 90 T CA -0.536 61.643 62.100 0.133 0.000 0.967 90 T CB 1.113 70.039 68.868 0.096 0.000 0.960 90 T HN 0.673 nan 8.240 nan 0.000 0.441 91 D N 3.046 123.559 120.400 0.190 0.000 2.427 91 D HA 0.345 4.985 4.640 0.000 0.000 0.226 91 D C -0.474 175.817 176.300 -0.014 0.000 1.076 91 D CA -0.465 53.638 54.000 0.171 0.000 0.849 91 D CB 0.821 41.814 40.800 0.322 0.000 1.052 91 D HN 0.161 nan 8.370 nan 0.000 0.515 92 V N 5.868 125.674 119.914 -0.179 0.000 2.461 92 V HA 0.185 4.306 4.120 0.000 0.000 0.275 92 V C 1.288 177.285 176.094 -0.162 0.000 1.047 92 V CA -0.305 61.769 62.300 -0.378 0.000 0.955 92 V CB 1.456 32.699 31.823 -0.967 0.000 0.988 92 V HN 0.458 nan 8.190 nan 0.000 0.471 93 K N 3.137 123.443 120.400 -0.155 0.000 2.348 93 K HA 0.269 4.590 4.320 0.000 0.000 0.194 93 K C -0.065 176.491 176.600 -0.074 0.000 1.052 93 K CA 0.530 56.774 56.287 -0.071 0.000 1.004 93 K CB 0.986 33.467 32.500 -0.031 0.000 0.873 93 K HN 0.446 nan 8.250 nan 0.000 0.523 94 V N 2.301 122.137 119.914 -0.129 0.000 2.483 94 V HA 0.156 4.276 4.120 0.000 0.000 0.297 94 V C 0.521 176.566 176.094 -0.082 0.000 1.027 94 V CA -0.452 61.799 62.300 -0.082 0.000 0.855 94 V CB 1.651 33.419 31.823 -0.092 0.000 0.995 94 V HN 0.271 nan 8.190 nan 0.000 0.424 95 T N -1.147 113.426 114.554 0.032 0.000 3.092 95 T HA 0.315 4.665 4.350 0.000 0.000 0.258 95 T C -0.004 174.803 174.700 0.178 0.000 1.031 95 T CA -0.078 62.111 62.100 0.148 0.000 0.925 95 T CB 0.180 69.194 68.868 0.243 0.000 1.036 95 T HN 0.526 nan 8.240 nan 0.000 0.544 96 D N -0.745 119.731 120.400 0.126 0.000 2.622 96 D HA 0.589 5.229 4.640 0.000 0.000 0.255 96 D C 0.068 176.463 176.300 0.159 0.000 1.246 96 D CA 0.912 55.010 54.000 0.165 0.000 0.795 96 D CB 1.719 42.597 40.800 0.131 0.000 1.369 96 D HN 0.466 nan 8.370 nan 0.000 0.425 100 K N 1.514 121.407 120.400 -0.844 0.000 3.206 100 K HA 0.254 4.575 4.320 0.000 0.000 0.180 100 K C -0.946 175.314 176.600 -0.566 0.000 1.088 100 K CA -0.143 55.678 56.287 -0.776 0.000 0.872 100 K CB -0.160 31.653 32.500 -1.144 0.000 0.976 100 K HN 0.185 nan 8.250 nan 0.000 0.564 101 D N 0.954 121.119 120.400 -0.391 0.000 2.586 101 D HA -0.024 4.617 4.640 0.000 0.000 0.234 101 D C 0.097 176.126 176.300 -0.451 0.000 1.132 101 D CA 0.945 54.704 54.000 -0.400 0.000 0.860 101 D CB 0.214 40.824 40.800 -0.318 0.000 1.159 101 D HN 0.526 nan 8.370 nan 0.000 0.490 102 C N 1.357 120.307 119.300 -0.583 0.000 3.321 102 C HA 0.641 5.101 4.460 0.000 0.000 0.329 102 C C -1.489 173.018 174.990 -0.804 0.000 1.394 102 C CA -0.922 57.766 59.018 -0.550 0.000 1.291 102 C CB 1.789 29.277 27.740 -0.420 0.000 1.606 102 C HN 0.667 nan 8.230 nan 0.000 0.463 103 H N 1.181 120.134 119.070 -0.195 0.000 2.865 103 H HA 0.527 5.083 4.556 0.000 0.000 0.362 103 H C -1.206 173.825 175.328 -0.495 0.000 1.114 103 H CA -0.316 55.529 56.048 -0.340 0.000 1.208 103 H CB 2.001 31.591 29.762 -0.287 0.000 1.727 103 H HN 0.682 nan 8.280 nan 0.000 0.534 104 N N 2.094 120.478 118.700 -0.528 0.000 2.405 104 N HA 0.346 5.086 4.740 0.000 0.000 0.299 104 N C -0.915 174.107 175.510 -0.813 0.000 1.075 104 N CA -0.271 52.495 53.050 -0.474 0.000 0.884 104 N CB 1.820 40.166 38.487 -0.235 0.000 1.194 104 N HN 0.448 nan 8.380 nan 0.000 0.491 105 Y N -0.133 119.916 120.300 -0.418 0.000 2.615 105 Y HA 0.527 5.077 4.550 0.000 0.000 0.341 105 Y C -0.644 175.039 175.900 -0.362 0.000 1.089 105 Y CA -1.140 56.678 58.100 -0.470 0.000 1.049 105 Y CB 1.581 39.529 38.460 -0.853 0.000 1.296 105 Y HN 0.270 nan 8.280 nan 0.000 0.470 106 L N 1.432 122.686 121.223 0.053 0.000 2.381 106 L HA 0.830 5.170 4.340 0.000 0.000 0.274 106 L C -0.607 176.428 176.870 0.275 0.000 0.988 106 L CA -0.079 54.851 54.840 0.150 0.000 0.824 106 L CB 1.813 43.903 42.059 0.052 0.000 1.263 106 L HN 0.707 nan 8.230 nan 0.000 0.410 107 T N 2.477 117.265 114.554 0.391 0.000 2.906 107 T HA 0.894 5.244 4.350 0.000 0.000 0.295 107 T C -0.579 174.408 174.700 0.478 0.000 1.075 107 T CA 0.302 62.647 62.100 0.409 0.000 1.005 107 T CB 1.350 70.490 68.868 0.454 0.000 1.136 107 T HN 0.963 nan 8.240 nan 0.000 0.498 108 T N -0.587 114.145 114.554 0.297 0.000 2.887 108 T HA 0.769 5.119 4.350 0.000 0.000 0.292 108 T C -0.809 173.654 174.700 -0.393 0.000 1.087 108 T CA -0.803 61.273 62.100 -0.041 0.000 1.009 108 T CB 1.328 69.915 68.868 -0.467 0.000 1.203 108 T HN 0.926 nan 8.240 nan 0.000 0.518 109 C N 0.315 119.140 119.300 -0.791 0.000 3.283 109 C HA 0.453 4.913 4.460 0.000 0.000 0.359 109 C C 1.067 175.748 174.990 -0.515 0.000 1.160 109 C CA -0.384 58.075 59.018 -0.931 0.000 1.232 109 C CB 1.091 27.618 27.740 -2.021 0.000 1.571 109 C HN 1.167 nan 8.230 nan 0.000 0.522 110 E N 1.132 121.135 120.200 -0.329 0.000 2.274 110 E HA 0.007 4.357 4.350 0.000 0.000 0.194 110 E C 0.578 177.215 176.600 0.062 0.000 0.996 110 E CA 1.092 57.424 56.400 -0.112 0.000 0.840 110 E CB 0.288 29.924 29.700 -0.108 0.000 0.772 110 E HN 0.761 nan 8.360 nan 0.000 0.491 111 S N -1.498 114.126 115.700 -0.126 0.000 2.564 111 S HA 0.222 4.692 4.470 0.000 0.000 0.274 111 S C 0.824 175.141 174.600 -0.472 0.000 1.124 111 S CA -0.494 57.609 58.200 -0.161 0.000 0.869 111 S CB 1.694 64.815 63.200 -0.132 0.000 1.105 111 S HN -0.022 nan 8.310 nan 0.000 0.472 112 V N -1.173 118.332 119.914 -0.683 0.000 2.626 112 V HA -0.028 4.093 4.120 0.000 0.000 0.252 112 V C 1.411 177.485 176.094 -0.033 0.000 1.067 112 V CA 1.910 63.961 62.300 -0.416 0.000 1.081 112 V CB -1.076 30.307 31.823 -0.732 0.000 0.686 112 V HN 0.969 nan 8.190 nan 0.000 0.468 113 D N 0.695 121.012 120.400 -0.137 0.000 2.328 113 D HA 0.210 4.850 4.640 0.000 0.000 0.221 113 D C 1.082 177.366 176.300 -0.027 0.000 1.072 113 D CA 0.645 54.613 54.000 -0.054 0.000 0.850 113 D CB -0.014 40.728 40.800 -0.097 0.000 0.922 113 D HN 0.537 nan 8.370 nan 0.000 0.516 114 G N 0.085 108.829 108.800 -0.094 0.000 2.494 114 G HA2 0.387 4.348 3.960 0.000 0.000 0.270 114 G HA3 0.387 4.348 3.960 0.000 0.000 0.270 114 G C -0.431 174.448 174.900 -0.035 0.000 1.423 114 G CA -0.565 44.464 45.100 -0.120 0.000 1.055 114 G HN 0.076 nan 8.290 nan 0.000 0.536 115 V N 0.369 120.243 119.914 -0.068 0.000 2.348 115 V HA 0.228 4.348 4.120 0.000 0.000 0.270 115 V C -0.678 175.416 176.094 -0.001 0.000 1.037 115 V CA -0.577 61.740 62.300 0.029 0.000 0.872 115 V CB 0.457 32.284 31.823 0.007 0.000 1.002 115 V HN 0.511 nan 8.190 nan 0.000 0.464 116 W N 3.048 124.313 121.300 -0.057 0.000 2.237 116 W HA 0.452 5.112 4.660 0.000 0.000 0.335 116 W C 1.119 177.620 176.519 -0.031 0.000 1.230 116 W CA -0.093 57.222 57.345 -0.050 0.000 1.253 116 W CB 0.840 30.264 29.460 -0.061 0.000 1.129 116 W HN 0.683 nan 8.180 nan 0.000 0.590 117 S N 1.292 117.095 115.700 0.171 0.000 2.584 117 S HA 0.061 4.531 4.470 0.000 0.000 0.270 117 S C -0.093 174.589 174.600 0.136 0.000 1.346 117 S CA -0.919 57.342 58.200 0.100 0.000 1.018 117 S CB 0.546 63.769 63.200 0.038 0.000 0.899 117 S HN 0.395 nan 8.310 nan 0.000 0.542 118 D N 3.275 123.730 120.400 0.091 0.000 2.525 118 D HA 0.173 4.813 4.640 0.000 0.000 0.235 118 D C -1.884 174.488 176.300 0.121 0.000 1.137 118 D CA -0.622 53.431 54.000 0.088 0.000 0.868 118 D CB 0.202 41.039 40.800 0.062 0.000 1.180 118 D HN 0.430 nan 8.370 nan 0.000 0.465 119 P HA 0.126 nan 4.420 nan 0.000 0.271 119 P C -0.283 177.122 177.300 0.175 0.000 1.218 119 P CA -0.422 62.782 63.100 0.173 0.000 0.780 119 P CB 0.850 32.612 31.700 0.103 0.000 0.901 120 I N 2.073 122.766 120.570 0.205 0.000 2.353 120 I HA 0.154 4.324 4.170 0.000 0.000 0.293 120 I C 0.884 177.132 176.117 0.218 0.000 0.992 120 I CA -0.264 61.156 61.300 0.201 0.000 1.268 120 I CB 0.582 38.715 38.000 0.223 0.000 1.387 120 I HN 0.207 nan 8.210 nan 0.000 0.478 121 T N 7.469 122.139 114.554 0.192 0.000 2.834 121 T HA 0.388 4.738 4.350 0.000 0.000 0.298 121 T C 1.150 175.860 174.700 0.016 0.000 0.966 121 T CA -0.000 62.159 62.100 0.098 0.000 1.141 121 T CB 0.763 69.683 68.868 0.087 0.000 0.905 121 T HN 0.326 nan 8.240 nan 0.000 0.535 122 L N 2.774 123.927 121.223 -0.118 0.000 2.613 122 L HA 0.484 4.825 4.340 0.000 0.000 0.200 122 L C 1.026 177.847 176.870 -0.081 0.000 1.467 122 L CA -0.819 53.983 54.840 -0.064 0.000 2.933 122 L CB -0.018 41.982 42.059 -0.097 0.000 2.750 122 L HN 0.590 nan 8.230 nan 0.000 0.990 123 N N -0.878 117.757 118.700 -0.108 0.000 3.201 123 N HA 0.417 5.157 4.740 0.000 0.000 0.344 123 N C -0.237 175.187 175.510 -0.143 0.000 1.465 123 N CA -0.094 52.905 53.050 -0.085 0.000 0.731 123 N CB 1.223 39.689 38.487 -0.035 0.000 1.677 123 N HN 0.344 nan 8.380 nan 0.000 0.631 124 G N -1.674 107.039 108.800 -0.144 0.000 4.765 124 G HA2 0.091 4.051 3.960 0.000 0.000 0.276 124 G HA3 0.091 4.051 3.960 0.000 0.000 0.276 124 G C 0.353 175.109 174.900 -0.240 0.000 0.986 124 G CA 0.259 45.221 45.100 -0.230 0.000 0.755 124 G HN 0.636 nan 8.290 nan 0.000 0.391 125 S N -0.529 115.048 115.700 -0.204 0.000 2.507 125 S HA 0.446 4.916 4.470 0.000 0.000 0.235 125 S C 1.157 175.549 174.600 -0.347 0.000 0.988 125 S CA 0.670 58.674 58.200 -0.327 0.000 0.944 125 S CB 0.400 63.422 63.200 -0.296 0.000 0.762 125 S HN 1.276 nan 8.310 nan 0.000 0.526 126 G N 0.176 108.825 108.800 -0.251 0.000 2.356 126 G HA2 0.461 4.421 3.960 0.000 0.000 0.294 126 G HA3 0.461 4.421 3.960 0.000 0.000 0.294 126 G C -0.687 174.074 174.900 -0.233 0.000 1.423 126 G CA -0.782 44.134 45.100 -0.307 0.000 0.806 126 G HN 0.276 nan 8.290 nan 0.000 0.527 127 F N -1.176 118.734 119.950 -0.066 0.000 2.213 127 F HA 0.723 5.250 4.527 0.001 0.000 0.297 127 F C 0.610 176.484 175.800 0.123 0.000 1.094 127 F CA -0.242 57.754 58.000 -0.008 0.000 1.121 127 F CB 0.166 39.168 39.000 0.004 0.000 1.622 127 F HN 0.401 nan 8.300 nan 0.000 0.521 128 D N -0.523 120.170 120.400 0.490 0.000 2.723 128 D HA -0.131 4.510 4.640 0.000 0.000 0.236 128 D C -0.272 176.151 176.300 0.206 0.000 1.138 128 D CA 0.811 55.044 54.000 0.389 0.000 0.676 128 D CB -1.450 39.609 40.800 0.431 0.000 1.069 128 D HN 0.931 nan 8.370 nan 0.000 0.430 129 A N 0.069 122.991 122.820 0.170 0.000 2.388 129 A HA 0.578 4.898 4.320 0.000 0.000 0.257 129 A C 0.657 178.339 177.584 0.164 0.000 1.095 129 A CA 0.382 52.488 52.037 0.115 0.000 0.791 129 A CB 1.113 20.148 19.000 0.057 0.000 1.029 129 A HN 0.273 nan 8.150 nan 0.000 0.489 130 S N 1.186 116.978 115.700 0.154 0.000 2.540 130 S HA 0.561 5.031 4.470 0.000 0.000 0.275 130 S C -1.417 173.271 174.600 0.147 0.000 1.123 130 S CA -0.555 57.778 58.200 0.222 0.000 0.907 130 S CB 1.072 64.484 63.200 0.353 0.000 1.081 130 S HN 1.091 nan 8.310 nan 0.000 0.476 131 L N 4.980 126.268 121.223 0.109 0.000 2.272 131 L HA 0.707 5.048 4.340 0.000 0.000 0.289 131 L C -1.207 175.618 176.870 -0.074 0.000 1.032 131 L CA -0.447 54.364 54.840 -0.048 0.000 0.810 131 L CB 0.878 42.819 42.059 -0.197 0.000 1.205 131 L HN 0.688 nan 8.230 nan 0.000 0.422 132 F N 5.056 124.890 119.950 -0.192 0.000 2.411 132 F HA 0.465 4.992 4.527 0.000 0.000 0.352 132 F C -0.476 175.182 175.800 -0.237 0.000 1.123 132 F CA -0.407 57.521 58.000 -0.119 0.000 1.044 132 F CB 0.554 39.586 39.000 0.053 0.000 1.135 132 F HN 0.489 nan 8.300 nan 0.000 0.461 133 H N 4.920 123.467 119.070 -0.873 0.000 2.641 133 H HA 0.184 4.740 4.556 0.000 0.000 0.295 133 H C -0.625 174.022 175.328 -1.136 0.000 1.070 133 H CA -0.584 54.866 56.048 -0.997 0.000 1.257 133 H CB 1.107 30.069 29.762 -1.333 0.000 1.393 133 H HN 0.586 nan 8.280 nan 0.000 0.464 134 D N 1.052 121.006 120.400 -0.743 0.000 2.348 134 D HA -0.022 4.618 4.640 0.000 0.000 0.249 134 D C 1.237 177.532 176.300 -0.008 0.000 1.110 134 D CA -0.460 53.357 54.000 -0.305 0.000 0.967 134 D CB 0.881 41.817 40.800 0.227 0.000 1.139 134 D HN 0.658 nan 8.370 nan 0.000 0.466 135 N N 0.206 118.991 118.700 0.142 0.000 2.521 135 N HA -0.120 4.620 4.740 0.000 0.000 0.188 135 N C -0.132 175.441 175.510 0.104 0.000 1.146 135 N CA 0.058 53.173 53.050 0.108 0.000 0.893 135 N CB 0.141 38.653 38.487 0.042 0.000 0.975 135 N HN 0.265 nan 8.380 nan 0.000 0.451 136 D N -0.667 119.812 120.400 0.132 0.000 2.358 136 D HA 0.163 4.803 4.640 0.000 0.000 0.224 136 D C 1.254 177.598 176.300 0.073 0.000 1.123 136 D CA 0.041 54.106 54.000 0.109 0.000 0.833 136 D CB -0.060 40.826 40.800 0.144 0.000 0.946 136 D HN 0.298 nan 8.370 nan 0.000 0.505 137 G N 0.084 108.920 108.800 0.060 0.000 2.205 137 G HA2 -0.328 3.632 3.960 0.000 0.000 0.261 137 G HA3 -0.328 3.632 3.960 0.000 0.000 0.261 137 G C 0.323 175.206 174.900 -0.028 0.000 0.980 137 G CA 0.287 45.407 45.100 0.033 0.000 0.632 137 G HN 0.475 nan 8.290 nan 0.000 0.533 138 K N 0.338 120.712 120.400 -0.043 0.000 2.090 138 K HA 0.639 4.959 4.320 0.000 0.000 0.250 138 K C 0.202 176.616 176.600 -0.309 0.000 1.004 138 K CA -0.157 56.024 56.287 -0.177 0.000 0.919 138 K CB 0.772 33.176 32.500 -0.160 0.000 1.045 138 K HN 0.196 nan 8.250 nan 0.000 0.471 139 K N 1.468 121.560 120.400 -0.514 0.000 2.469 139 K HA 0.412 4.732 4.320 0.000 0.000 0.254 139 K C -1.493 174.741 176.600 -0.610 0.000 0.939 139 K CA -0.819 55.183 56.287 -0.475 0.000 0.812 139 K CB 1.651 33.955 32.500 -0.326 0.000 1.301 139 K HN 0.387 nan 8.250 nan 0.000 0.433 140 Y N 0.623 120.905 120.300 -0.030 0.000 2.534 140 Y HA 0.430 4.981 4.550 0.000 0.000 0.345 140 Y C -0.912 175.023 175.900 0.058 0.000 1.031 140 Y CA -1.096 57.051 58.100 0.078 0.000 1.022 140 Y CB 1.584 40.138 38.460 0.158 0.000 1.292 140 Y HN 0.346 nan 8.280 nan 0.000 0.459 141 L N 4.090 125.445 121.223 0.219 0.000 2.295 141 L HA 0.817 5.157 4.340 0.000 0.000 0.285 141 L C -0.762 176.193 176.870 0.141 0.000 1.035 141 L CA -0.712 54.206 54.840 0.131 0.000 0.806 141 L CB 1.234 43.343 42.059 0.083 0.000 1.214 141 L HN 0.494 nan 8.230 nan 0.000 0.426 142 V N 3.158 123.139 119.914 0.111 0.000 2.715 142 V HA 0.786 4.907 4.120 0.000 0.000 0.310 142 V C -0.641 175.491 176.094 0.065 0.000 1.054 142 V CA -0.597 61.749 62.300 0.075 0.000 0.928 142 V CB 1.594 33.438 31.823 0.034 0.000 1.007 142 V HN 0.970 nan 8.190 nan 0.000 0.437 146 W N 7.361 128.382 121.300 -0.465 0.000 2.287 146 W HA 0.364 5.024 4.660 0.000 0.000 0.313 146 W C -0.927 175.420 176.519 -0.287 0.000 1.267 146 W CA 0.205 57.321 57.345 -0.381 0.000 1.201 146 W CB 1.347 30.588 29.460 -0.365 0.000 1.196 146 W HN 0.718 nan 8.180 nan 0.000 0.536 147 D N 5.481 125.470 120.400 -0.685 0.000 2.414 147 D HA -0.007 4.634 4.640 0.000 0.000 0.232 147 D C 1.200 177.080 176.300 -0.699 0.000 1.070 147 D CA -0.154 53.554 54.000 -0.486 0.000 0.839 147 D CB 1.342 41.990 40.800 -0.254 0.000 1.079 147 D HN 0.451 nan 8.370 nan 0.000 0.521 148 Q N 3.647 123.207 119.800 -0.400 0.000 2.472 148 Q HA -0.004 4.336 4.340 0.000 0.000 0.208 148 Q C -0.096 175.611 176.000 -0.489 0.000 0.958 148 Q CA 0.221 55.778 55.803 -0.410 0.000 0.932 148 Q CB -0.022 28.309 28.738 -0.679 0.000 1.007 148 Q HN 0.387 nan 8.270 nan 0.000 0.508 149 R N 1.721 121.951 120.500 -0.451 0.000 2.522 149 R HA 0.027 4.367 4.340 0.000 0.000 0.284 149 R C 1.391 177.293 176.300 -0.664 0.000 1.032 149 R CA 0.813 56.557 56.100 -0.594 0.000 1.049 149 R CB 0.488 30.433 30.300 -0.592 0.000 0.956 149 R HN 0.327 nan 8.270 nan 0.000 0.422 150 T N -0.490 113.639 114.554 -0.709 0.000 2.951 150 T HA -0.158 4.192 4.350 0.000 0.000 0.268 150 T C 1.380 175.916 174.700 -0.273 0.000 1.073 150 T CA 0.979 62.843 62.100 -0.393 0.000 1.134 150 T CB -0.194 68.532 68.868 -0.237 0.000 0.884 150 T HN 0.740 nan 8.240 nan 0.000 0.479 151 Y N 0.611 120.880 120.300 -0.051 0.000 2.490 151 Y HA 0.515 5.065 4.550 0.000 0.000 0.281 151 Y C 0.103 175.985 175.900 -0.029 0.000 1.174 151 Y CA -1.976 56.105 58.100 -0.031 0.000 1.295 151 Y CB -0.838 37.608 38.460 -0.024 0.000 1.062 151 Y HN 0.039 nan 8.280 nan 0.000 0.522 152 N N 0.312 118.993 118.700 -0.031 0.000 2.370 152 N HA 0.097 4.838 4.740 0.000 0.000 0.303 152 N C -1.134 174.351 175.510 -0.042 0.000 1.103 152 N CA -0.938 52.125 53.050 0.021 0.000 0.848 152 N CB 0.548 39.034 38.487 -0.001 0.000 1.235 152 N HN 0.280 nan 8.380 nan 0.000 0.496 153 H N 0.292 119.306 119.070 -0.093 0.000 2.972 153 H HA 0.051 4.607 4.556 0.000 0.000 0.343 153 H C 0.590 175.813 175.328 -0.174 0.000 1.054 153 H CA 0.981 56.949 56.048 -0.134 0.000 1.412 153 H CB 0.419 30.088 29.762 -0.156 0.000 1.385 153 H HN 0.581 nan 8.280 nan 0.000 0.600 154 N N 2.780 121.038 118.700 -0.737 0.000 2.494 154 N HA -0.029 4.711 4.740 0.000 0.000 0.182 154 N C -0.686 174.281 175.510 -0.905 0.000 1.076 154 N CA 0.114 52.550 53.050 -1.024 0.000 0.908 154 N CB 0.259 37.751 38.487 -1.657 0.000 0.967 154 N HN 0.322 nan 8.380 nan 0.000 0.449 155 F N 0.358 119.866 119.950 -0.736 0.000 2.351 155 F HA 0.176 4.704 4.527 0.000 0.000 0.362 155 F C 0.529 176.309 175.800 -0.033 0.000 1.131 155 F CA -1.002 56.842 58.000 -0.259 0.000 1.187 155 F CB -0.011 38.938 39.000 -0.084 0.000 1.434 155 F HN 0.035 nan 8.300 nan 0.000 0.553 156 Y N 1.905 122.174 120.300 -0.050 0.000 2.571 156 Y HA 0.316 4.866 4.550 0.000 0.000 0.294 156 Y C 1.335 177.239 175.900 0.007 0.000 1.141 156 Y CA 0.797 58.894 58.100 -0.004 0.000 1.308 156 Y CB -0.190 38.306 38.460 0.060 0.000 1.002 156 Y HN 0.625 nan 8.280 nan 0.000 0.551 157 G N -0.158 108.697 108.800 0.092 0.000 2.298 157 G HA2 -0.010 3.950 3.960 0.000 0.000 0.309 157 G HA3 -0.010 3.950 3.960 0.000 0.000 0.309 157 G C -1.724 173.238 174.900 0.104 0.000 1.279 157 G CA -0.519 44.585 45.100 0.006 0.000 1.042 157 G HN -0.064 nan 8.290 nan 0.000 0.480 158 I N 0.829 121.449 120.570 0.083 0.000 2.406 158 I HA 0.607 4.777 4.170 0.000 0.000 0.290 158 I C 0.414 176.576 176.117 0.075 0.000 0.999 158 I CA -1.005 60.352 61.300 0.095 0.000 1.124 158 I CB 0.796 38.850 38.000 0.090 0.000 1.289 158 I HN 0.566 nan 8.210 nan 0.000 0.441 159 V N 7.894 127.869 119.914 0.101 0.000 2.532 159 V HA 0.590 4.710 4.120 0.000 0.000 0.295 159 V C -0.877 175.262 176.094 0.075 0.000 1.041 159 V CA -0.568 61.786 62.300 0.090 0.000 0.926 159 V CB 2.292 34.230 31.823 0.192 0.000 0.992 159 V HN 0.592 nan 8.190 nan 0.000 0.457 160 L N 5.671 126.931 121.223 0.061 0.000 2.386 160 L HA 0.686 5.026 4.340 0.000 0.000 0.271 160 L C -0.755 176.183 176.870 0.114 0.000 0.993 160 L CA 0.194 55.078 54.840 0.073 0.000 0.819 160 L CB 1.808 43.877 42.059 0.017 0.000 1.294 160 L HN 0.829 nan 8.230 nan 0.000 0.414 161 Q N 2.781 122.685 119.800 0.173 0.000 2.309 161 Q HA 0.297 4.637 4.340 0.000 0.000 0.273 161 Q C -1.399 174.752 176.000 0.252 0.000 1.040 161 Q CA -0.668 55.247 55.803 0.186 0.000 0.834 161 Q CB 1.991 30.807 28.738 0.131 0.000 1.345 161 Q HN 0.756 nan 8.270 nan 0.000 0.414 162 E N 2.120 122.450 120.200 0.217 0.000 2.414 162 E HA -0.002 4.348 4.350 0.000 0.000 0.263 162 E C -1.601 175.006 176.600 0.011 0.000 1.000 162 E CA 0.037 56.438 56.400 0.001 0.000 0.914 162 E CB 0.576 30.212 29.700 -0.106 0.000 0.948 162 E HN 0.452 nan 8.360 nan 0.000 0.444 163 Y N 2.969 123.164 120.300 -0.175 0.000 2.352 163 Y HA 0.301 4.851 4.550 0.001 0.000 0.339 163 Y C -0.787 175.037 175.900 -0.128 0.000 0.992 163 Y CA -0.808 57.228 58.100 -0.107 0.000 1.100 163 Y CB 1.764 40.169 38.460 -0.091 0.000 1.192 163 Y HN 0.363 nan 8.280 nan 0.000 0.458 164 S N 4.654 119.769 115.700 -0.975 0.000 2.461 164 S HA 0.143 4.613 4.470 0.000 0.000 0.322 164 S C 0.539 174.613 174.600 -0.877 0.000 1.063 164 S CA -0.581 57.192 58.200 -0.711 0.000 1.120 164 S CB 0.398 63.374 63.200 -0.372 0.000 0.968 164 S HN 0.950 nan 8.310 nan 0.000 0.467 165 D N 4.686 124.833 120.400 -0.421 0.000 2.144 165 D HA -0.178 4.463 4.640 0.000 0.000 0.199 165 D C 1.832 178.134 176.300 0.003 0.000 0.984 165 D CA 1.621 55.642 54.000 0.034 0.000 0.834 165 D CB 0.002 41.000 40.800 0.331 0.000 0.955 165 D HN 0.716 nan 8.370 nan 0.000 0.465 166 K N 0.298 120.669 120.400 -0.049 0.000 2.026 166 K HA -0.173 4.148 4.320 0.000 0.000 0.208 166 K C 1.657 178.229 176.600 -0.046 0.000 1.048 166 K CA 1.481 57.750 56.287 -0.029 0.000 0.929 166 K CB -0.109 32.370 32.500 -0.035 0.000 0.713 166 K HN 0.178 nan 8.250 nan 0.000 0.439 167 E N 0.121 120.259 120.200 -0.103 0.000 2.479 167 E HA 0.012 4.362 4.350 0.000 0.000 0.193 167 E C -0.462 176.103 176.600 -0.059 0.000 1.049 167 E CA -0.099 56.254 56.400 -0.078 0.000 0.870 167 E CB 0.499 30.142 29.700 -0.094 0.000 0.944 167 E HN 0.162 nan 8.360 nan 0.000 0.492 168 K N 0.925 121.282 120.400 -0.072 0.000 3.035 168 K HA -0.213 4.108 4.320 0.000 0.000 0.262 168 K C -0.496 176.159 176.600 0.090 0.000 1.024 168 K CA 1.193 57.519 56.287 0.065 0.000 0.748 168 K CB -2.076 30.494 32.500 0.116 0.000 1.247 168 K HN 0.439 nan 8.250 nan 0.000 0.482 169 K N -1.673 118.676 120.400 -0.084 0.000 2.578 169 K HA 0.507 4.827 4.320 0.000 0.000 0.287 169 K C -0.373 176.213 176.600 -0.023 0.000 1.010 169 K CA -1.203 55.115 56.287 0.051 0.000 0.889 169 K CB 1.091 33.606 32.500 0.026 0.000 1.514 169 K HN -0.061 nan 8.250 nan 0.000 0.424 170 L N 2.399 123.704 121.223 0.137 0.000 2.416 170 L HA 0.370 4.711 4.340 0.000 0.000 0.272 170 L C 0.233 177.114 176.870 0.019 0.000 1.161 170 L CA -0.475 54.434 54.840 0.115 0.000 0.845 170 L CB 0.206 42.345 42.059 0.134 0.000 1.119 170 L HN 0.600 nan 8.230 nan 0.000 0.464 171 I N -0.540 120.025 120.570 -0.009 0.000 3.002 171 I HA 0.968 5.138 4.170 0.000 0.000 0.310 171 I C 0.466 176.588 176.117 0.009 0.000 1.087 171 I CA -0.562 60.726 61.300 -0.019 0.000 1.017 171 I CB 1.925 39.887 38.000 -0.064 0.000 1.226 171 I HN 0.699 nan 8.210 nan 0.000 0.443 172 G N 2.896 111.702 108.800 0.010 0.000 2.645 172 G HA2 -0.166 3.794 3.960 0.000 0.000 0.239 172 G HA3 -0.166 3.794 3.960 0.000 0.000 0.239 172 G C -0.663 174.258 174.900 0.035 0.000 1.331 172 G CA -0.401 44.714 45.100 0.023 0.000 0.890 172 G HN 0.917 nan 8.290 nan 0.000 0.572 173 K N 0.347 120.771 120.400 0.040 0.000 2.110 173 K HA 0.652 4.972 4.320 0.000 0.000 0.263 173 K C 0.543 177.174 176.600 0.052 0.000 0.975 173 K CA 0.064 56.375 56.287 0.040 0.000 0.895 173 K CB 1.752 34.269 32.500 0.029 0.000 1.060 173 K HN 0.987 nan 8.250 nan 0.000 0.448 174 A N 2.760 125.611 122.820 0.052 0.000 2.316 174 A HA 0.382 4.702 4.320 0.000 0.000 0.284 174 A C -0.653 176.942 177.584 0.019 0.000 1.115 174 A CA -0.338 51.733 52.037 0.056 0.000 0.812 174 A CB 0.391 19.439 19.000 0.081 0.000 1.064 174 A HN 0.681 nan 8.150 nan 0.000 0.489 175 K N 1.745 122.153 120.400 0.013 0.000 2.468 175 K HA 0.416 4.736 4.320 0.000 0.000 0.252 175 K C -1.118 175.467 176.600 -0.026 0.000 0.932 175 K CA -0.722 55.557 56.287 -0.014 0.000 0.794 175 K CB 1.931 34.432 32.500 0.002 0.000 1.241 175 K HN 0.526 nan 8.250 nan 0.000 0.428 176 I N 5.152 125.687 120.570 -0.058 0.000 2.517 176 I HA 0.025 4.195 4.170 0.000 0.000 0.285 176 I C 1.309 177.424 176.117 -0.003 0.000 1.106 176 I CA 0.375 61.650 61.300 -0.043 0.000 1.402 176 I CB 0.083 38.044 38.000 -0.065 0.000 1.399 176 I HN 0.715 nan 8.210 nan 0.000 0.535 177 I N 4.338 124.927 120.570 0.031 0.000 4.070 177 I HA 0.269 4.439 4.170 0.000 0.000 0.328 177 I C -0.260 175.963 176.117 0.176 0.000 1.298 177 I CA -0.010 61.344 61.300 0.090 0.000 1.173 177 I CB 0.439 38.493 38.000 0.090 0.000 1.051 177 I HN 0.405 nan 8.210 nan 0.000 0.409 178 Y N 1.377 121.632 120.300 -0.076 0.000 2.474 178 Y HA 0.394 4.945 4.550 0.000 0.000 0.326 178 Y C -0.386 175.449 175.900 -0.108 0.000 1.160 178 Y CA -1.230 56.808 58.100 -0.102 0.000 1.056 178 Y CB 1.431 39.757 38.460 -0.224 0.000 1.330 178 Y HN -0.195 nan 8.280 nan 0.000 0.447 179 K N 3.396 123.401 120.400 -0.658 0.000 2.360 179 K HA 0.469 4.790 4.320 0.000 0.000 0.196 179 K C 0.640 176.843 176.600 -0.662 0.000 1.049 179 K CA 0.676 56.641 56.287 -0.538 0.000 1.049 179 K CB 0.621 32.882 32.500 -0.400 0.000 0.881 179 K HN 1.046 nan 8.250 nan 0.000 0.542 180 G N 1.367 109.387 108.800 -1.299 0.000 2.660 180 G HA2 -0.267 3.693 3.960 0.000 0.000 0.247 180 G HA3 -0.267 3.693 3.960 0.000 0.000 0.247 180 G C -0.014 174.574 174.900 -0.521 0.000 1.328 180 G CA -0.239 44.369 45.100 -0.820 0.000 0.884 180 G HN 0.231 nan 8.290 nan 0.000 0.531 181 T N -3.107 111.261 114.554 -0.311 0.000 2.893 181 T HA 0.568 4.918 4.350 0.000 0.000 0.279 181 T C 1.357 175.930 174.700 -0.211 0.000 0.991 181 T CA 0.862 62.771 62.100 -0.318 0.000 0.950 181 T CB 1.466 70.052 68.868 -0.469 0.000 1.223 181 T HN 1.235 nan 8.240 nan 0.000 0.585 182 D N -0.320 119.991 120.400 -0.149 0.000 2.371 182 D HA -0.039 4.601 4.640 0.000 0.000 0.221 182 D C 1.630 177.863 176.300 -0.113 0.000 0.986 182 D CA 0.468 54.398 54.000 -0.118 0.000 0.899 182 D CB -0.637 40.121 40.800 -0.071 0.000 0.902 182 D HN 0.630 nan 8.370 nan 0.000 0.530 183 I N -0.038 120.495 120.570 -0.063 0.000 2.439 183 I HA -0.134 4.037 4.170 0.000 0.000 0.251 183 I C 0.985 177.039 176.117 -0.105 0.000 1.139 183 I CA 0.461 61.726 61.300 -0.058 0.000 1.438 183 I CB -0.263 37.754 38.000 0.028 0.000 1.085 183 I HN -0.048 nan 8.210 nan 0.000 0.427 184 K N -1.053 119.263 120.400 -0.140 0.000 1.279 184 K HA -0.332 3.988 4.320 0.000 0.000 0.731 184 K C -0.071 176.500 176.600 -0.048 0.000 1.968 184 K CA 0.839 56.991 56.287 -0.226 0.000 1.135 184 K CB -1.113 30.985 32.500 -0.671 0.000 2.074 184 K HN 0.086 nan 8.250 nan 0.000 0.473 185 Y N -1.200 119.070 120.300 -0.049 0.000 3.491 185 Y HA -0.226 4.325 4.550 0.001 0.000 0.215 185 Y C 0.241 176.065 175.900 -0.128 0.000 1.219 185 Y CA 1.320 59.112 58.100 -0.513 0.000 1.485 185 Y CB -2.451 35.758 38.460 -0.418 0.000 1.450 185 Y HN 0.432 nan 8.280 nan 0.000 0.603 186 T N 1.673 116.367 114.554 0.234 0.000 2.784 186 T HA 0.354 4.705 4.350 0.000 0.000 0.291 186 T C 0.506 175.457 174.700 0.418 0.000 0.942 186 T CA 0.532 62.792 62.100 0.266 0.000 1.161 186 T CB 0.578 69.531 68.868 0.142 0.000 0.885 186 T HN 0.578 nan 8.240 nan 0.000 0.534 187 E N 1.521 121.927 120.200 0.343 0.000 2.368 187 E HA 0.569 4.919 4.350 0.000 0.000 0.257 187 E C 0.313 176.994 176.600 0.135 0.000 1.022 187 E CA -1.232 55.374 56.400 0.343 0.000 0.886 187 E CB 0.311 30.397 29.700 0.644 0.000 1.740 187 E HN 0.517 nan 8.360 nan 0.000 0.456 188 G N 1.450 110.302 108.800 0.086 0.000 2.356 188 G HA2 -0.184 3.776 3.960 0.000 0.000 0.296 188 G HA3 -0.184 3.776 3.960 0.000 0.000 0.296 188 G C -2.254 172.411 174.900 -0.392 0.000 1.022 188 G CA 0.240 45.160 45.100 -0.299 0.000 0.961 188 G HN 0.394 nan 8.290 nan 0.000 0.510 189 P HA 0.236 nan 4.420 nan 0.000 0.271 189 P C -0.300 176.789 177.300 -0.352 0.000 1.226 189 P CA 0.429 63.411 63.100 -0.196 0.000 0.765 189 P CB 0.742 32.399 31.700 -0.072 0.000 0.835 190 H N 2.745 121.839 119.070 0.040 0.000 2.600 190 H HA 0.465 5.021 4.556 0.000 0.000 0.357 190 H C 0.107 175.266 175.328 -0.283 0.000 1.106 190 H CA -0.688 55.287 56.048 -0.122 0.000 1.193 190 H CB 1.616 31.311 29.762 -0.112 0.000 1.594 190 H HN 0.325 nan 8.280 nan 0.000 0.526 191 I N 3.281 123.643 120.570 -0.346 0.000 2.377 191 I HA 0.220 4.390 4.170 0.000 0.000 0.293 191 I C -0.822 174.853 176.117 -0.736 0.000 0.987 191 I CA -0.652 60.365 61.300 -0.472 0.000 1.185 191 I CB 0.894 38.501 38.000 -0.655 0.000 1.341 191 I HN 0.370 nan 8.210 nan 0.000 0.455 192 Y N 3.700 124.061 120.300 0.103 0.000 2.361 192 Y HA 0.315 4.865 4.550 0.000 0.000 0.337 192 Y C -0.121 175.981 175.900 0.337 0.000 0.965 192 Y CA -0.738 57.534 58.100 0.287 0.000 1.091 192 Y CB 1.189 39.865 38.460 0.360 0.000 1.182 192 Y HN 0.480 nan 8.280 nan 0.000 0.450 193 H N 4.731 124.038 119.070 0.396 0.000 2.741 193 H HA 0.574 5.130 4.556 0.000 0.000 0.282 193 H C -1.134 174.329 175.328 0.225 0.000 1.122 193 H CA -0.399 55.720 56.048 0.120 0.000 1.293 193 H CB 0.208 30.015 29.762 0.075 0.000 1.415 193 H HN 0.617 nan 8.280 nan 0.000 0.472 194 I N 5.708 126.571 120.570 0.488 0.000 2.410 194 I HA 0.262 4.432 4.170 0.000 0.000 0.286 194 I C 1.045 177.296 176.117 0.223 0.000 1.009 194 I CA -0.282 61.213 61.300 0.325 0.000 1.111 194 I CB 1.600 39.756 38.000 0.261 0.000 1.262 194 I HN 0.971 nan 8.210 nan 0.000 0.443 195 G N 5.767 114.612 108.800 0.076 0.000 2.622 195 G HA2 -0.294 3.666 3.960 0.000 0.000 0.307 195 G HA3 -0.294 3.666 3.960 0.000 0.000 0.307 195 G C 0.400 175.300 174.900 0.000 0.000 1.226 195 G CA 0.508 45.612 45.100 0.007 0.000 0.997 195 G HN 0.628 nan 8.290 nan 0.000 0.551 196 D N 0.451 120.775 120.400 -0.128 0.000 2.340 196 D HA 0.279 4.919 4.640 0.000 0.000 0.220 196 D C 0.077 176.075 176.300 -0.504 0.000 1.039 196 D CA 0.790 54.595 54.000 -0.325 0.000 0.866 196 D CB 0.146 40.625 40.800 -0.536 0.000 0.913 196 D HN 0.320 nan 8.370 nan 0.000 0.523 197 Y N -0.675 119.524 120.300 -0.169 0.000 2.499 197 Y HA 0.314 4.865 4.550 0.000 0.000 0.347 197 Y C -0.405 175.221 175.900 -0.456 0.000 0.987 197 Y CA -1.231 56.633 58.100 -0.394 0.000 1.044 197 Y CB 0.952 38.961 38.460 -0.752 0.000 1.245 197 Y HN -0.211 nan 8.280 nan 0.000 0.461 198 Y N 1.844 122.018 120.300 -0.209 0.000 2.393 198 Y HA 0.253 4.804 4.550 0.000 0.000 0.338 198 Y C -0.802 175.051 175.900 -0.078 0.000 1.029 198 Y CA -0.410 57.611 58.100 -0.132 0.000 1.239 198 Y CB 0.176 38.516 38.460 -0.201 0.000 1.170 198 Y HN 0.438 nan 8.280 nan 0.000 0.515 199 Y N 3.907 124.420 120.300 0.355 0.000 2.335 199 Y HA 0.345 4.895 4.550 0.001 0.000 0.339 199 Y C -0.445 175.687 175.900 0.387 0.000 0.987 199 Y CA -0.888 57.450 58.100 0.397 0.000 1.140 199 Y CB 1.046 39.846 38.460 0.568 0.000 1.173 199 Y HN 0.431 nan 8.280 nan 0.000 0.486 200 L N 5.463 126.851 121.223 0.275 0.000 2.262 200 L HA 0.515 4.856 4.340 0.000 0.000 0.288 200 L C -1.537 175.374 176.870 0.068 0.000 1.035 200 L CA -0.545 54.276 54.840 -0.032 0.000 0.820 200 L CB -0.386 41.219 42.059 -0.757 0.000 1.204 200 L HN 0.318 nan 8.230 nan 0.000 0.424 201 F N 3.091 123.085 119.950 0.073 0.000 2.404 201 F HA 0.655 5.182 4.527 0.000 0.000 0.345 201 F C 0.767 176.564 175.800 -0.005 0.000 1.110 201 F CA -0.224 57.843 58.000 0.112 0.000 1.130 201 F CB 1.674 40.859 39.000 0.310 0.000 1.129 201 F HN 0.580 nan 8.300 nan 0.000 0.500 202 T N 0.187 114.806 114.554 0.109 0.000 2.909 202 T HA 0.840 5.191 4.350 0.000 0.000 0.299 202 T C -0.584 174.150 174.700 0.058 0.000 1.073 202 T CA -1.090 61.050 62.100 0.065 0.000 0.999 202 T CB 1.629 70.567 68.868 0.117 0.000 1.098 202 T HN 0.727 nan 8.240 nan 0.000 0.477 203 A N 1.665 124.498 122.820 0.020 0.000 2.340 203 A HA 0.739 5.059 4.320 0.000 0.000 0.268 203 A C 0.094 177.770 177.584 0.153 0.000 1.100 203 A CA -0.504 51.570 52.037 0.062 0.000 0.803 203 A CB 0.294 19.362 19.000 0.114 0.000 1.043 203 A HN 0.910 nan 8.150 nan 0.000 0.488 204 E N -0.810 119.487 120.200 0.162 0.000 2.433 204 E HA 0.516 4.867 4.350 0.000 0.000 0.278 204 E C 0.415 177.139 176.600 0.205 0.000 0.976 204 E CA -0.208 56.297 56.400 0.174 0.000 0.793 204 E CB 1.914 31.682 29.700 0.113 0.000 1.311 204 E HN 1.424 nan 8.360 nan 0.000 0.460 205 G N 0.487 109.405 108.800 0.196 0.000 2.241 205 G HA2 -0.142 3.818 3.960 0.000 0.000 0.244 205 G HA3 -0.142 3.818 3.960 0.000 0.000 0.244 205 G C 0.547 175.427 174.900 -0.033 0.000 0.998 205 G CA 0.107 45.293 45.100 0.143 0.000 0.621 205 G HN 1.401 nan 8.290 nan 0.000 0.519 206 G N -1.864 106.861 108.800 -0.126 0.000 2.705 206 G HA2 0.275 4.235 3.960 0.000 0.000 0.686 206 G HA3 0.275 4.235 3.960 0.000 0.000 0.686 206 G C 0.273 174.972 174.900 -0.335 0.000 1.285 206 G CA 0.804 45.631 45.100 -0.455 0.000 0.800 206 G HN 1.729 nan 8.290 nan 0.000 0.611 207 T N 0.838 115.118 114.554 -0.457 0.000 3.500 207 T HA 0.467 4.817 4.350 0.000 0.000 0.244 207 T C 1.498 176.001 174.700 -0.327 0.000 0.962 207 T CA 1.659 63.285 62.100 -0.790 0.000 0.932 207 T CB -1.278 67.220 68.868 -0.617 0.000 1.096 207 T HN 1.436 nan 8.240 nan 0.000 0.617 208 T N -2.004 112.448 114.554 -0.171 0.000 2.849 208 T HA 0.331 4.681 4.350 0.000 0.000 0.272 208 T C 0.825 175.452 174.700 -0.121 0.000 1.046 208 T CA -0.594 61.440 62.100 -0.110 0.000 0.983 208 T CB 0.044 68.923 68.868 0.017 0.000 1.721 208 T HN 0.092 nan 8.240 nan 0.000 0.594 209 Y N 0.791 121.173 120.300 0.137 0.000 2.574 209 Y HA 0.133 4.684 4.550 0.000 0.000 0.294 209 Y C 2.322 178.422 175.900 0.334 0.000 1.142 209 Y CA 0.755 58.974 58.100 0.199 0.000 1.314 209 Y CB -0.562 37.987 38.460 0.148 0.000 0.991 209 Y HN 0.641 nan 8.280 nan 0.000 0.555 210 E N -1.434 118.972 120.200 0.344 0.000 2.479 210 E HA -0.021 4.330 4.350 0.000 0.000 0.193 210 E C 0.051 176.764 176.600 0.188 0.000 1.049 210 E CA -0.152 56.373 56.400 0.209 0.000 0.870 210 E CB -0.047 29.652 29.700 -0.002 0.000 0.944 210 E HN 0.476 nan 8.360 nan 0.000 0.492 211 H N 0.869 119.997 119.070 0.097 0.000 2.972 211 H HA 0.057 4.613 4.556 0.000 0.000 0.343 211 H C 0.020 175.415 175.328 0.112 0.000 1.054 211 H CA 0.337 56.435 56.048 0.082 0.000 1.412 211 H CB 0.569 30.377 29.762 0.078 0.000 1.385 211 H HN 0.119 nan 8.280 nan 0.000 0.600 212 S N 2.880 118.585 115.700 0.007 0.000 2.625 212 S HA 0.334 4.805 4.470 0.000 0.000 0.271 212 S C -1.231 173.297 174.600 -0.121 0.000 1.161 212 S CA -1.202 56.975 58.200 -0.038 0.000 0.820 212 S CB 2.681 65.915 63.200 0.057 0.000 1.137 212 S HN 0.678 nan 8.310 nan 0.000 0.470 213 E N -0.190 119.970 120.200 -0.066 0.000 2.222 213 E HA 0.732 5.082 4.350 0.000 0.000 0.267 213 E C -1.279 175.311 176.600 -0.015 0.000 0.884 213 E CA -0.234 56.154 56.400 -0.021 0.000 0.764 213 E CB 2.225 31.937 29.700 0.021 0.000 1.169 213 E HN 0.705 nan 8.360 nan 0.000 0.413 214 T N 2.127 116.671 114.554 -0.016 0.000 2.908 214 T HA 0.612 4.962 4.350 0.000 0.000 0.290 214 T C -1.091 173.491 174.700 -0.196 0.000 1.034 214 T CA -0.592 61.474 62.100 -0.056 0.000 1.010 214 T CB 1.324 70.207 68.868 0.025 0.000 1.068 214 T HN 0.257 nan 8.240 nan 0.000 0.481 215 V N 1.572 121.327 119.914 -0.265 0.000 2.680 215 V HA 0.904 5.024 4.120 0.000 0.000 0.309 215 V C -0.114 175.943 176.094 -0.061 0.000 1.052 215 V CA -0.785 61.309 62.300 -0.345 0.000 0.908 215 V CB 1.515 33.061 31.823 -0.461 0.000 1.001 215 V HN 1.099 nan 8.190 nan 0.000 0.431 216 A N 4.705 127.512 122.820 -0.022 0.000 2.479 216 A HA 1.052 5.372 4.320 0.000 0.000 0.296 216 A C -0.596 177.132 177.584 0.240 0.000 1.121 216 A CA -0.897 51.217 52.037 0.129 0.000 0.743 216 A CB 2.053 20.942 19.000 -0.185 0.000 1.323 216 A HN 1.009 nan 8.150 nan 0.000 0.415 217 R N -0.449 120.177 120.500 0.211 0.000 2.740 217 R HA 0.856 5.197 4.340 0.000 0.000 0.273 217 R C -1.056 175.117 176.300 -0.211 0.000 0.998 217 R CA -0.400 55.624 56.100 -0.125 0.000 0.900 217 R CB 1.757 31.534 30.300 -0.873 0.000 1.223 217 R HN 0.823 nan 8.270 nan 0.000 0.466 218 S N -0.399 115.095 115.700 -0.343 0.000 2.550 218 S HA 0.307 4.777 4.470 0.000 0.000 0.270 218 S C -0.193 174.324 174.600 -0.138 0.000 1.145 218 S CA -0.893 57.055 58.200 -0.420 0.000 0.852 218 S CB 1.876 64.365 63.200 -1.184 0.000 1.119 218 S HN 0.729 nan 8.310 nan 0.000 0.465 219 K N 1.557 121.893 120.400 -0.106 0.000 2.366 219 K HA 0.059 4.379 4.320 0.000 0.000 0.198 219 K C 0.338 176.928 176.600 -0.016 0.000 1.044 219 K CA 0.543 56.771 56.287 -0.099 0.000 0.973 219 K CB -0.220 32.201 32.500 -0.133 0.000 0.767 219 K HN 0.727 nan 8.250 nan 0.000 0.475 220 N N 0.139 118.762 118.700 -0.128 0.000 2.265 220 N HA 0.108 4.849 4.740 0.000 0.000 0.300 220 N C 0.475 175.656 175.510 -0.549 0.000 1.148 220 N CA -0.496 52.428 53.050 -0.210 0.000 0.772 220 N CB 1.770 40.157 38.487 -0.167 0.000 1.434 220 N HN -0.187 nan 8.380 nan 0.000 0.481 221 I N 0.166 120.170 120.570 -0.943 0.000 2.454 221 I HA -0.228 3.942 4.170 0.000 0.000 0.254 221 I C 0.527 176.399 176.117 -0.408 0.000 1.156 221 I CA 1.475 62.141 61.300 -1.057 0.000 1.433 221 I CB 0.101 37.381 38.000 -1.200 0.000 1.082 221 I HN 0.488 nan 8.210 nan 0.000 0.432 222 D N 0.978 121.190 120.400 -0.312 0.000 2.363 222 D HA 0.160 4.800 4.640 0.000 0.000 0.220 222 D C 0.873 177.141 176.300 -0.053 0.000 0.994 222 D CA 1.072 54.993 54.000 -0.131 0.000 0.890 222 D CB 0.208 40.936 40.800 -0.120 0.000 0.906 222 D HN 0.606 nan 8.370 nan 0.000 0.530 223 G N 0.269 108.921 108.800 -0.247 0.000 2.587 223 G HA2 -0.185 3.775 3.960 0.000 0.000 0.212 223 G HA3 -0.185 3.775 3.960 0.000 0.000 0.212 223 G C -2.495 172.269 174.900 -0.226 0.000 1.327 223 G CA -0.677 44.223 45.100 -0.332 0.000 0.898 223 G HN 0.021 nan 8.290 nan 0.000 0.551 224 P HA 0.417 nan 4.420 nan 0.000 0.275 224 P C -1.088 176.147 177.300 -0.108 0.000 1.228 224 P CA 0.087 63.168 63.100 -0.031 0.000 0.786 224 P CB 0.425 32.130 31.700 0.007 0.000 0.927 225 Y N 0.495 120.813 120.300 0.031 0.000 2.323 225 Y HA 0.188 4.739 4.550 0.000 0.000 0.331 225 Y C 1.346 177.284 175.900 0.063 0.000 1.092 225 Y CA -0.220 57.882 58.100 0.003 0.000 1.150 225 Y CB 1.081 39.485 38.460 -0.094 0.000 1.200 225 Y HN 0.409 nan 8.280 nan 0.000 0.472 226 E N 3.343 123.652 120.200 0.181 0.000 2.227 226 E HA 0.440 4.790 4.350 0.000 0.000 0.282 226 E C -1.118 175.644 176.600 0.270 0.000 1.015 226 E CA -0.580 55.941 56.400 0.202 0.000 0.823 226 E CB 1.081 30.893 29.700 0.187 0.000 1.081 226 E HN 0.557 nan 8.360 nan 0.000 0.396 227 I N 2.814 123.472 120.570 0.146 0.000 2.496 227 I HA -0.017 4.153 4.170 0.000 0.000 0.285 227 I C 0.563 176.575 176.117 -0.175 0.000 1.080 227 I CA -0.425 60.876 61.300 0.002 0.000 1.404 227 I CB 0.532 38.447 38.000 -0.143 0.000 1.403 227 I HN 0.669 nan 8.210 nan 0.000 0.539 228 D N 9.774 129.865 120.400 -0.514 0.000 2.662 228 D HA -0.064 4.577 4.640 0.000 0.000 0.233 228 D C -1.300 174.688 176.300 -0.519 0.000 1.129 228 D CA -1.296 51.998 54.000 -1.177 0.000 0.851 228 D CB 0.969 41.190 40.800 -0.965 0.000 1.152 228 D HN 0.264 nan 8.370 nan 0.000 0.507 229 P HA -0.149 nan 4.420 nan 0.000 0.218 229 P C 0.312 177.514 177.300 -0.162 0.000 1.146 229 P CA 1.069 64.052 63.100 -0.195 0.000 0.813 229 P CB 0.338 31.935 31.700 -0.172 0.000 0.778 230 E N -0.492 119.537 120.200 -0.286 0.000 2.394 230 E HA 0.038 4.388 4.350 0.000 0.000 0.191 230 E C 0.419 176.877 176.600 -0.236 0.000 1.044 230 E CA -0.706 55.544 56.400 -0.249 0.000 0.939 230 E CB -0.849 28.703 29.700 -0.247 0.000 1.089 230 E HN 0.466 nan 8.360 nan 0.000 0.456 231 Y N 1.152 121.287 120.300 -0.275 0.000 2.683 231 Y HA 0.275 4.825 4.550 0.000 0.000 0.340 231 Y C -2.285 173.530 175.900 -0.143 0.000 1.245 231 Y CA -2.164 55.809 58.100 -0.213 0.000 1.485 231 Y CB -0.319 38.027 38.460 -0.189 0.000 1.328 231 Y HN -0.151 nan 8.280 nan 0.000 0.603 232 P HA 0.094 nan 4.420 nan 0.000 0.278 232 P C 0.335 177.593 177.300 -0.069 0.000 1.266 232 P CA -0.627 62.480 63.100 0.012 0.000 0.807 232 P CB 1.157 32.880 31.700 0.039 0.000 1.094 233 L N 0.469 121.644 121.223 -0.080 0.000 2.093 233 L HA 0.163 4.503 4.340 0.000 0.000 0.208 233 L C 0.367 177.186 176.870 -0.085 0.000 1.085 233 L CA 1.830 56.600 54.840 -0.116 0.000 0.755 233 L CB -0.453 41.515 42.059 -0.152 0.000 0.904 233 L HN 0.291 nan 8.230 nan 0.000 0.435 234 L N -0.876 120.309 121.223 -0.062 0.000 2.464 234 L HA 0.639 4.979 4.340 0.000 0.000 0.266 234 L C -1.002 175.855 176.870 -0.022 0.000 0.965 234 L CA 0.325 55.120 54.840 -0.074 0.000 0.833 234 L CB 1.904 43.872 42.059 -0.151 0.000 1.296 234 L HN 0.037 nan 8.230 nan 0.000 0.405 235 T N 1.565 116.143 114.554 0.040 0.000 3.094 235 T HA 0.276 4.626 4.350 0.000 0.000 0.373 235 T C -0.922 173.855 174.700 0.128 0.000 1.806 235 T CA 0.097 62.266 62.100 0.114 0.000 1.107 235 T CB 1.248 70.233 68.868 0.195 0.000 1.632 235 T HN 0.570 nan 8.240 nan 0.000 0.488 236 S N 2.048 117.789 115.700 0.068 0.000 2.754 236 S HA 0.181 4.651 4.470 0.000 0.000 0.247 236 S C 0.941 175.460 174.600 -0.136 0.000 1.031 236 S CA -0.039 58.074 58.200 -0.145 0.000 1.014 236 S CB -0.330 62.837 63.200 -0.057 0.000 0.918 236 S HN 0.678 nan 8.310 nan 0.000 0.519 237 W N 3.045 124.316 121.300 -0.048 0.000 2.338 237 W HA -0.196 4.464 4.660 0.001 0.000 0.304 237 W C 2.002 178.507 176.519 -0.024 0.000 1.212 237 W CA 2.337 59.705 57.345 0.038 0.000 1.264 237 W CB -0.487 29.040 29.460 0.111 0.000 1.142 237 W HN 0.678 nan 8.180 nan 0.000 0.512 238 H N -1.814 117.139 119.070 -0.194 0.000 2.555 238 H HA 0.046 4.603 4.556 0.001 0.000 0.269 238 H C -0.344 174.781 175.328 -0.339 0.000 0.988 238 H CA 1.095 56.856 56.048 -0.478 0.000 1.178 238 H CB -0.472 29.230 29.762 -0.099 0.000 1.373 238 H HN 0.089 nan 8.280 nan 0.000 0.588 239 D N 2.185 122.177 120.400 -0.679 0.000 2.438 239 D HA 0.154 4.795 4.640 0.000 0.000 0.257 239 D C -1.882 174.255 176.300 -0.272 0.000 1.148 239 D CA -2.510 51.252 54.000 -0.397 0.000 0.902 239 D CB 1.612 42.184 40.800 -0.379 0.000 1.062 239 D HN 0.046 nan 8.370 nan 0.000 0.518 240 P HA -0.003 nan 4.420 nan 0.000 0.237 240 P C 0.757 177.980 177.300 -0.129 0.000 1.178 240 P CA 0.332 63.312 63.100 -0.200 0.000 0.766 240 P CB 0.471 32.035 31.700 -0.225 0.000 0.876 241 R N -1.309 119.128 120.500 -0.105 0.000 2.312 241 R HA 0.121 4.461 4.340 0.000 0.000 0.205 241 R C 0.772 177.051 176.300 -0.034 0.000 0.904 241 R CA -0.350 55.712 56.100 -0.064 0.000 1.052 241 R CB -0.394 29.872 30.300 -0.057 0.000 1.014 241 R HN 0.105 nan 8.270 nan 0.000 0.503 242 N N 0.634 119.312 118.700 -0.037 0.000 2.454 242 N HA -0.039 4.701 4.740 0.000 0.000 0.254 242 N C 0.591 176.123 175.510 0.037 0.000 1.228 242 N CA 0.377 53.425 53.050 -0.003 0.000 0.900 242 N CB 0.993 39.470 38.487 -0.017 0.000 1.089 242 N HN -0.157 nan 8.380 nan 0.000 0.449 243 S N 1.382 117.115 115.700 0.055 0.000 2.402 243 S HA 0.030 4.500 4.470 0.000 0.000 0.229 243 S C 0.467 175.137 174.600 0.116 0.000 1.021 243 S CA 0.649 58.900 58.200 0.084 0.000 0.974 243 S CB -0.134 63.117 63.200 0.085 0.000 0.800 243 S HN 0.446 nan 8.310 nan 0.000 0.484 244 L N 2.278 123.569 121.223 0.115 0.000 2.287 244 L HA 0.456 4.797 4.340 0.000 0.000 0.287 244 L C -0.073 176.887 176.870 0.149 0.000 1.022 244 L CA -0.585 54.343 54.840 0.146 0.000 0.814 244 L CB 1.007 43.166 42.059 0.166 0.000 1.217 244 L HN 0.095 nan 8.230 nan 0.000 0.420 245 Q N 2.145 122.054 119.800 0.180 0.000 2.378 245 Q HA 0.382 4.722 4.340 0.000 0.000 0.276 245 Q C -0.327 175.774 176.000 0.168 0.000 1.083 245 Q CA -0.849 55.078 55.803 0.207 0.000 0.856 245 Q CB 2.018 30.969 28.738 0.355 0.000 1.383 245 Q HN 0.403 nan 8.270 nan 0.000 0.458 246 K N -0.803 119.688 120.400 0.153 0.000 3.071 246 K HA -0.162 4.159 4.320 0.000 0.000 0.265 246 K C -0.782 176.015 176.600 0.328 0.000 1.060 246 K CA 0.277 56.672 56.287 0.180 0.000 0.767 246 K CB -2.391 30.116 32.500 0.012 0.000 1.241 246 K HN 0.572 nan 8.250 nan 0.000 0.486 247 C N 1.188 120.615 119.300 0.212 0.000 2.540 247 C HA 0.552 5.012 4.460 0.000 0.000 0.377 247 C C 1.353 176.287 174.990 -0.093 0.000 1.274 247 C CA 0.260 59.364 59.018 0.143 0.000 1.718 247 C CB -0.345 27.395 27.740 -0.001 0.000 2.391 247 C HN 0.709 nan 8.230 nan 0.000 0.565 248 G N 0.800 109.506 108.800 -0.158 0.000 2.340 248 G HA2 0.468 4.429 3.960 0.000 0.000 0.299 248 G HA3 0.468 4.429 3.960 0.000 0.000 0.299 248 G C -0.754 174.090 174.900 -0.092 0.000 1.291 248 G CA -0.647 44.107 45.100 -0.577 0.000 0.841 248 G HN 0.791 nan 8.290 nan 0.000 0.500 249 H N -1.159 117.863 119.070 -0.079 0.000 2.702 249 H HA 0.061 4.617 4.556 0.000 0.000 0.328 249 H C 0.357 175.839 175.328 0.257 0.000 1.111 249 H CA 1.172 57.347 56.048 0.212 0.000 1.109 249 H CB -0.972 28.984 29.762 0.325 0.000 1.606 249 H HN 1.458 nan 8.280 nan 0.000 0.399 250 A N 2.101 125.100 122.820 0.299 0.000 2.311 250 A HA 0.818 5.138 4.320 0.000 0.000 0.334 250 A C -0.084 177.742 177.584 0.404 0.000 1.139 250 A CA 0.087 52.337 52.037 0.354 0.000 0.830 250 A CB 1.471 20.659 19.000 0.312 0.000 1.234 250 A HN 0.804 nan 8.150 nan 0.000 0.483 251 S N -0.098 115.776 115.700 0.291 0.000 2.569 251 S HA 0.690 5.160 4.470 0.000 0.000 0.280 251 S C -1.141 173.493 174.600 0.056 0.000 1.111 251 S CA -0.627 57.691 58.200 0.198 0.000 0.887 251 S CB 1.289 64.555 63.200 0.109 0.000 1.095 251 S HN 1.141 nan 8.310 nan 0.000 0.476 252 L N 1.986 123.111 121.223 -0.163 0.000 2.317 252 L HA 0.859 5.200 4.340 0.000 0.000 0.281 252 L C -0.866 175.987 176.870 -0.029 0.000 1.024 252 L CA -0.613 54.056 54.840 -0.284 0.000 0.810 252 L CB 1.688 43.173 42.059 -0.956 0.000 1.240 252 L HN 0.763 nan 8.230 nan 0.000 0.427 253 V N 4.790 124.807 119.914 0.171 0.000 2.735 253 V HA 0.414 4.535 4.120 0.000 0.000 0.310 253 V C -1.055 175.193 176.094 0.256 0.000 1.061 253 V CA -0.515 61.941 62.300 0.260 0.000 0.913 253 V CB 1.788 33.804 31.823 0.321 0.000 1.005 253 V HN 0.901 nan 8.190 nan 0.000 0.428 254 H N 4.503 123.548 119.070 -0.041 0.000 2.641 254 H HA 0.428 4.984 4.556 0.000 0.000 0.295 254 H C 0.352 175.581 175.328 -0.165 0.000 1.070 254 H CA -0.224 55.513 56.048 -0.519 0.000 1.257 254 H CB 0.981 30.274 29.762 -0.782 0.000 1.393 254 H HN 0.900 nan 8.280 nan 0.000 0.464 255 T N 1.200 115.726 114.554 -0.047 0.000 2.802 255 T HA -0.114 4.237 4.350 0.000 0.000 0.305 255 T C 1.735 176.353 174.700 -0.137 0.000 1.053 255 T CA -0.370 61.756 62.100 0.043 0.000 1.058 255 T CB 0.684 69.496 68.868 -0.093 0.000 0.988 255 T HN 0.811 nan 8.240 nan 0.000 0.539 256 H N 0.055 119.138 119.070 0.021 0.000 2.518 256 H HA -0.053 4.503 4.556 0.000 0.000 0.289 256 H C 1.449 176.724 175.328 -0.088 0.000 1.051 256 H CA 1.492 57.492 56.048 -0.080 0.000 1.280 256 H CB -1.156 28.592 29.762 -0.024 0.000 1.380 256 H HN 0.780 nan 8.280 nan 0.000 0.566 257 T N -1.857 112.389 114.554 -0.513 0.000 3.272 257 T HA 0.037 4.387 4.350 0.000 0.000 0.250 257 T C 0.256 174.865 174.700 -0.152 0.000 1.082 257 T CA 0.332 62.246 62.100 -0.311 0.000 0.968 257 T CB -0.507 68.162 68.868 -0.332 0.000 1.015 257 T HN 0.296 nan 8.240 nan 0.000 0.563 258 D N 0.860 121.145 120.400 -0.192 0.000 2.723 258 D HA -0.149 4.491 4.640 0.000 0.000 0.236 258 D C -0.339 175.968 176.300 0.011 0.000 1.138 258 D CA 0.836 54.797 54.000 -0.066 0.000 0.676 258 D CB -1.283 39.548 40.800 0.053 0.000 1.069 258 D HN 0.810 nan 8.370 nan 0.000 0.430 259 E N -1.091 119.084 120.200 -0.042 0.000 2.299 259 E HA 0.701 5.051 4.350 0.000 0.000 0.260 259 E C -0.477 176.123 176.600 -0.000 0.000 0.944 259 E CA -0.886 55.569 56.400 0.092 0.000 0.815 259 E CB 1.014 30.860 29.700 0.243 0.000 1.252 259 E HN 0.145 nan 8.360 nan 0.000 0.418 260 W N 0.738 122.154 121.300 0.193 0.000 2.715 260 W HA 0.422 5.082 4.660 0.000 0.000 0.331 260 W C -1.245 175.176 176.519 -0.164 0.000 1.031 260 W CA -0.418 57.009 57.345 0.137 0.000 1.237 260 W CB 0.941 30.494 29.460 0.155 0.000 1.378 260 W HN 0.390 nan 8.180 nan 0.000 0.454 261 Y N 2.650 123.111 120.300 0.268 0.000 2.536 261 Y HA 0.662 5.212 4.550 0.000 0.000 0.347 261 Y C -0.759 175.235 175.900 0.155 0.000 1.000 261 Y CA -1.376 56.827 58.100 0.171 0.000 1.051 261 Y CB 2.082 40.608 38.460 0.110 0.000 1.259 261 Y HN 0.202 nan 8.280 nan 0.000 0.468 262 L N 2.701 124.079 121.223 0.258 0.000 2.377 262 L HA 0.852 5.192 4.340 0.000 0.000 0.270 262 L C -0.579 176.453 176.870 0.270 0.000 0.991 262 L CA -0.433 54.534 54.840 0.212 0.000 0.851 262 L CB 0.728 42.885 42.059 0.163 0.000 1.218 262 L HN 0.705 nan 8.230 nan 0.000 0.420 263 A N 3.714 126.666 122.820 0.221 0.000 2.340 263 A HA 0.688 5.009 4.320 0.000 0.000 0.268 263 A C -0.777 176.947 177.584 0.233 0.000 1.100 263 A CA 0.196 52.325 52.037 0.153 0.000 0.803 263 A CB 0.048 19.093 19.000 0.075 0.000 1.043 263 A HN 1.017 nan 8.150 nan 0.000 0.488 264 H N -1.132 117.988 119.070 0.084 0.000 3.014 264 H HA 0.571 5.128 4.556 0.000 0.000 0.337 264 H C -0.984 174.399 175.328 0.091 0.000 1.320 264 H CA -1.003 55.114 56.048 0.115 0.000 1.128 264 H CB 0.224 30.050 29.762 0.106 0.000 1.862 264 H HN 0.807 nan 8.280 nan 0.000 0.536 265 L N 1.108 122.444 121.223 0.189 0.000 2.421 265 L HA 0.823 5.163 4.340 0.000 0.000 0.263 265 L C -0.343 176.650 176.870 0.206 0.000 1.122 265 L CA -0.722 54.188 54.840 0.117 0.000 0.804 265 L CB 1.359 43.518 42.059 0.166 0.000 1.150 265 L HN 0.854 nan 8.230 nan 0.000 0.457 266 V N -1.863 118.121 119.914 0.117 0.000 3.181 266 V HA 1.037 5.157 4.120 0.000 0.000 0.308 266 V C -0.085 176.081 176.094 0.120 0.000 1.214 266 V CA -0.069 62.327 62.300 0.160 0.000 1.053 266 V CB 1.176 33.079 31.823 0.134 0.000 1.069 266 V HN 1.188 nan 8.190 nan 0.000 0.441 267 G N 0.420 109.292 108.800 0.121 0.000 2.482 267 G HA2 0.713 4.673 3.960 0.000 0.000 0.317 267 G HA3 0.713 4.673 3.960 0.000 0.000 0.317 267 G C -1.013 174.001 174.900 0.190 0.000 1.241 267 G CA -1.105 44.073 45.100 0.129 0.000 0.967 267 G HN 0.780 nan 8.290 nan 0.000 0.482 268 R N 2.442 123.089 120.500 0.246 0.000 2.312 268 R HA 0.292 4.632 4.340 0.000 0.000 0.310 268 R C -2.572 173.960 176.300 0.388 0.000 1.064 268 R CA -1.447 54.844 56.100 0.318 0.000 0.983 268 R CB 1.904 32.431 30.300 0.378 0.000 1.139 268 R HN 0.336 nan 8.270 nan 0.000 0.536 269 P HA -0.009 nan 4.420 nan 0.000 0.269 269 P C 0.036 177.374 177.300 0.063 0.000 1.209 269 P CA -0.129 63.106 63.100 0.225 0.000 0.776 269 P CB 0.651 32.454 31.700 0.170 0.000 0.876 270 L N 3.885 125.126 121.223 0.031 0.000 2.482 270 L HA 0.110 4.450 4.340 0.000 0.000 0.273 270 L C -1.657 175.155 176.870 -0.096 0.000 1.228 270 L CA -1.483 53.254 54.840 -0.173 0.000 0.827 270 L CB -0.843 41.206 42.059 -0.017 0.000 1.099 270 L HN 0.287 nan 8.230 nan 0.000 0.494 271 P HA -0.070 nan 4.420 nan 0.000 0.261 271 P C 0.462 177.748 177.300 -0.023 0.000 1.183 271 P CA 0.183 63.239 63.100 -0.074 0.000 0.761 271 P CB 0.669 32.321 31.700 -0.079 0.000 0.785 272 V N 2.849 122.753 119.914 -0.017 0.000 2.951 272 V HA 0.123 4.243 4.120 0.000 0.000 0.255 272 V C 1.228 177.320 176.094 -0.004 0.000 1.088 272 V CA 1.961 64.261 62.300 0.000 0.000 1.109 272 V CB -1.085 30.720 31.823 -0.029 0.000 0.724 272 V HN 1.044 nan 8.190 nan 0.000 0.471 273 G N 0.825 109.615 108.800 -0.017 0.000 2.593 273 G HA2 -0.309 3.651 3.960 0.000 0.000 0.237 273 G HA3 -0.309 3.651 3.960 0.000 0.000 0.237 273 G C -0.013 174.876 174.900 -0.020 0.000 1.312 273 G CA 0.152 45.242 45.100 -0.017 0.000 0.896 273 G HN 0.458 nan 8.290 nan 0.000 0.574 274 N N 1.816 120.505 118.700 -0.018 0.000 3.245 274 N HA 0.319 5.060 4.740 0.000 0.000 0.296 274 N C -0.147 175.352 175.510 -0.019 0.000 1.254 274 N CA 0.307 53.346 53.050 -0.019 0.000 1.190 274 N CB -0.188 38.289 38.487 -0.018 0.000 1.460 274 N HN 0.503 nan 8.380 nan 0.000 0.538 275 Q N 0.670 120.456 119.800 -0.023 0.000 2.456 275 Q HA 0.465 4.805 4.340 0.000 0.000 0.283 275 Q C -2.558 173.420 176.000 -0.037 0.000 1.084 275 Q CA -1.749 54.040 55.803 -0.024 0.000 0.801 275 Q CB 1.544 30.273 28.738 -0.015 0.000 1.434 275 Q HN 0.330 nan 8.270 nan 0.000 0.419 276 P HA -0.039 nan 4.420 nan 0.000 0.260 276 P C 0.824 178.081 177.300 -0.072 0.000 1.207 276 P CA 0.251 63.322 63.100 -0.050 0.000 0.780 276 P CB 0.528 32.203 31.700 -0.043 0.000 0.789 277 V N 4.720 124.587 119.914 -0.080 0.000 2.594 277 V HA -0.208 3.912 4.120 0.000 0.000 0.253 277 V C 1.967 177.976 176.094 -0.142 0.000 1.069 277 V CA 1.638 63.874 62.300 -0.107 0.000 1.082 277 V CB -0.562 31.203 31.823 -0.097 0.000 0.680 277 V HN 0.447 nan 8.190 nan 0.000 0.469 278 L N -0.476 120.671 121.223 -0.126 0.000 2.270 278 L HA 0.017 4.357 4.340 0.000 0.000 0.210 278 L C 2.464 179.258 176.870 -0.126 0.000 1.104 278 L CA 1.523 56.278 54.840 -0.143 0.000 0.804 278 L CB -0.418 41.572 42.059 -0.115 0.000 0.937 278 L HN 0.414 nan 8.230 nan 0.000 0.450 279 E N 0.669 120.807 120.200 -0.102 0.000 2.086 279 E HA -0.101 4.249 4.350 0.000 0.000 0.190 279 E C 0.647 177.171 176.600 -0.127 0.000 0.975 279 E CA 0.461 56.809 56.400 -0.086 0.000 0.813 279 E CB 0.389 30.056 29.700 -0.055 0.000 0.768 279 E HN 0.444 nan 8.360 nan 0.000 0.457 280 Q N 0.843 120.556 119.800 -0.145 0.000 2.626 280 Q HA 0.233 4.573 4.340 0.000 0.000 0.239 280 Q C 0.283 176.120 176.000 -0.272 0.000 1.101 280 Q CA -0.482 55.214 55.803 -0.178 0.000 0.918 280 Q CB 1.085 29.769 28.738 -0.091 0.000 1.151 280 Q HN 0.016 nan 8.270 nan 0.000 0.531 281 R N 0.580 120.808 120.500 -0.453 0.000 2.189 281 R HA 0.100 4.440 4.340 0.000 0.000 0.218 281 R C 0.713 176.619 176.300 -0.657 0.000 1.074 281 R CA 0.806 56.455 56.100 -0.753 0.000 0.991 281 R CB 0.176 29.582 30.300 -1.489 0.000 0.883 281 R HN 0.711 nan 8.270 nan 0.000 0.457 282 G N -0.665 107.873 108.800 -0.438 0.000 2.334 282 G HA2 -0.030 3.930 3.960 0.000 0.000 0.566 282 G HA3 -0.030 3.930 3.960 0.000 0.000 0.566 282 G C -1.800 173.023 174.900 -0.129 0.000 1.413 282 G CA -0.994 44.016 45.100 -0.150 0.000 0.993 282 G HN 0.039 nan 8.290 nan 0.000 0.642 283 Y N -0.884 119.508 120.300 0.152 0.000 2.377 283 Y HA 0.571 5.121 4.550 0.001 0.000 0.339 283 Y C 0.672 176.697 175.900 0.208 0.000 1.011 283 Y CA -0.599 57.605 58.100 0.173 0.000 1.093 283 Y CB 2.177 40.708 38.460 0.117 0.000 1.201 283 Y HN 0.654 nan 8.280 nan 0.000 0.455 284 C N 5.618 125.138 119.300 0.367 0.000 2.621 284 C HA 0.212 4.672 4.460 0.000 0.000 0.272 284 C C -1.211 173.960 174.990 0.301 0.000 1.119 284 C CA -1.394 57.827 59.018 0.339 0.000 1.593 284 C CB 0.084 27.983 27.740 0.265 0.000 1.749 284 C HN 0.675 nan 8.230 nan 0.000 0.420 285 P HA -0.070 nan 4.420 nan 0.000 0.223 285 P C 0.886 178.254 177.300 0.114 0.000 1.151 285 P CA 1.184 64.385 63.100 0.169 0.000 0.787 285 P CB 0.268 32.092 31.700 0.205 0.000 0.788 286 L N -1.482 119.852 121.223 0.184 0.000 2.612 286 L HA 0.236 4.576 4.340 0.000 0.000 0.230 286 L C 1.546 178.481 176.870 0.108 0.000 1.140 286 L CA 0.266 55.160 54.840 0.090 0.000 0.896 286 L CB -1.197 40.846 42.059 -0.027 0.000 1.065 286 L HN 0.085 nan 8.230 nan 0.000 0.447 287 G N 1.417 110.311 108.800 0.156 0.000 2.552 287 G HA2 -0.308 3.652 3.960 0.000 0.000 0.265 287 G HA3 -0.308 3.652 3.960 0.000 0.000 0.265 287 G C -0.109 174.887 174.900 0.161 0.000 1.234 287 G CA -0.345 44.859 45.100 0.174 0.000 0.944 287 G HN 0.383 nan 8.290 nan 0.000 0.568 288 R N 1.264 121.868 120.500 0.173 0.000 2.207 288 R HA 0.484 4.824 4.340 0.000 0.000 0.334 288 R C 0.285 176.641 176.300 0.093 0.000 1.013 288 R CA -0.288 55.889 56.100 0.127 0.000 0.858 288 R CB 1.168 31.535 30.300 0.113 0.000 1.094 288 R HN 0.624 nan 8.270 nan 0.000 0.457 289 E N 0.792 121.017 120.200 0.042 0.000 2.267 289 E HA 0.293 4.643 4.350 0.000 0.000 0.258 289 E C -0.411 176.134 176.600 -0.091 0.000 1.074 289 E CA -0.704 55.675 56.400 -0.036 0.000 0.915 289 E CB 1.375 31.053 29.700 -0.037 0.000 1.186 289 E HN 0.286 nan 8.360 nan 0.000 0.439 290 T N 0.849 115.293 114.554 -0.184 0.000 2.797 290 T HA 0.440 4.790 4.350 0.000 0.000 0.279 290 T C -0.596 173.919 174.700 -0.309 0.000 0.991 290 T CA -0.502 61.443 62.100 -0.259 0.000 0.979 290 T CB 1.250 69.916 68.868 -0.335 0.000 0.943 290 T HN 0.232 nan 8.240 nan 0.000 0.444 291 S N 2.071 117.517 115.700 -0.424 0.000 2.671 291 S HA 0.797 5.267 4.470 0.000 0.000 0.299 291 S C -1.019 173.381 174.600 -0.334 0.000 1.116 291 S CA -0.741 57.236 58.200 -0.373 0.000 0.912 291 S CB 1.544 64.526 63.200 -0.363 0.000 1.130 291 S HN 0.703 nan 8.310 nan 0.000 0.501 292 I N 1.316 121.845 120.570 -0.068 0.000 2.656 292 I HA 0.432 4.602 4.170 0.000 0.000 0.292 292 I C -1.644 174.623 176.117 0.250 0.000 1.144 292 I CA -0.455 60.916 61.300 0.119 0.000 1.038 292 I CB 1.742 39.819 38.000 0.129 0.000 1.244 292 I HN 0.407 nan 8.210 nan 0.000 0.420 293 Q N 5.564 125.547 119.800 0.305 0.000 2.348 293 Q HA 0.471 4.811 4.340 0.000 0.000 0.271 293 Q C -0.874 175.187 176.000 0.102 0.000 1.067 293 Q CA -0.747 55.183 55.803 0.213 0.000 0.839 293 Q CB 2.269 31.096 28.738 0.148 0.000 1.354 293 Q HN 0.599 nan 8.270 nan 0.000 0.447 294 R N 1.520 121.987 120.500 -0.055 0.000 2.390 294 R HA 0.347 4.687 4.340 0.000 0.000 0.291 294 R C -0.409 175.735 176.300 -0.260 0.000 1.070 294 R CA -0.230 55.620 56.100 -0.416 0.000 1.014 294 R CB 0.490 30.613 30.300 -0.296 0.000 1.007 294 R HN 0.433 nan 8.270 nan 0.000 0.466 295 I N 4.312 124.702 120.570 -0.300 0.000 2.412 295 I HA 0.206 4.376 4.170 0.000 0.000 0.296 295 I C 0.153 176.152 176.117 -0.197 0.000 0.987 295 I CA -0.381 60.782 61.300 -0.229 0.000 1.180 295 I CB 1.613 39.484 38.000 -0.215 0.000 1.340 295 I HN 0.787 nan 8.210 nan 0.000 0.455 296 E N 4.905 124.955 120.200 -0.250 0.000 2.299 296 E HA 0.503 4.853 4.350 0.000 0.000 0.265 296 E C -1.938 174.470 176.600 -0.320 0.000 0.911 296 E CA -0.788 55.527 56.400 -0.141 0.000 0.789 296 E CB 1.606 31.280 29.700 -0.043 0.000 1.246 296 E HN 0.327 nan 8.360 nan 0.000 0.427 297 W N 1.264 122.486 121.300 -0.131 0.000 2.478 297 W HA 0.502 5.162 4.660 0.000 0.000 0.318 297 W C -1.109 175.379 176.519 -0.051 0.000 1.062 297 W CA -0.548 56.710 57.345 -0.146 0.000 1.210 297 W CB 2.005 31.322 29.460 -0.238 0.000 1.325 297 W HN 0.250 nan 8.180 nan 0.000 0.496 298 V N 3.747 123.773 119.914 0.187 0.000 2.525 298 V HA 0.210 4.330 4.120 0.000 0.000 0.299 298 V C -0.525 175.701 176.094 0.220 0.000 1.034 298 V CA -1.174 61.221 62.300 0.158 0.000 0.863 298 V CB 1.593 33.473 31.823 0.095 0.000 0.999 298 V HN 0.675 nan 8.190 nan 0.000 0.423 299 D N 3.709 124.217 120.400 0.181 0.000 2.751 299 D HA -0.194 4.446 4.640 0.000 0.000 0.233 299 D C 0.734 177.105 176.300 0.117 0.000 1.149 299 D CA 1.205 55.308 54.000 0.171 0.000 0.682 299 D CB -0.965 39.978 40.800 0.239 0.000 1.068 299 D HN 0.847 nan 8.370 nan 0.000 0.429 300 N N -2.147 116.642 118.700 0.149 0.000 2.741 300 N HA -0.253 4.488 4.740 0.000 0.000 0.250 300 N C -0.721 174.822 175.510 0.055 0.000 1.115 300 N CA 1.324 54.449 53.050 0.125 0.000 0.724 300 N CB -1.482 37.010 38.487 0.008 0.000 1.090 300 N HN 0.573 nan 8.380 nan 0.000 0.558 301 W N 0.646 122.085 121.300 0.232 0.000 2.702 301 W HA 0.436 5.097 4.660 0.000 0.000 0.331 301 W C -2.036 174.268 176.519 -0.358 0.000 1.049 301 W CA -1.817 55.537 57.345 0.015 0.000 1.230 301 W CB 1.503 30.932 29.460 -0.052 0.000 1.408 301 W HN -0.164 nan 8.180 nan 0.000 0.492 302 P HA 0.212 nan 4.420 nan 0.000 0.271 302 P C -0.540 176.467 177.300 -0.489 0.000 1.216 302 P CA -0.048 62.385 63.100 -1.113 0.000 0.776 302 P CB 0.958 32.003 31.700 -1.092 0.000 0.881 303 R N 1.349 121.581 120.500 -0.446 0.000 2.673 303 R HA 0.393 4.733 4.340 0.000 0.000 0.281 303 R C -1.013 175.160 176.300 -0.211 0.000 0.991 303 R CA -1.165 54.786 56.100 -0.248 0.000 0.896 303 R CB 1.739 31.942 30.300 -0.162 0.000 1.201 303 R HN 0.212 nan 8.270 nan 0.000 0.457 304 V N 3.323 123.149 119.914 -0.146 0.000 2.439 304 V HA 0.068 4.188 4.120 0.000 0.000 0.271 304 V C 0.732 176.781 176.094 -0.076 0.000 1.040 304 V CA -0.454 61.783 62.300 -0.104 0.000 1.002 304 V CB 1.052 32.828 31.823 -0.078 0.000 1.000 304 V HN 0.386 nan 8.190 nan 0.000 0.477 305 V N 5.397 125.267 119.914 -0.073 0.000 2.673 305 V HA 0.398 4.519 4.120 0.000 0.000 0.303 305 V C 1.485 177.570 176.094 -0.015 0.000 1.046 305 V CA 1.342 63.616 62.300 -0.043 0.000 1.126 305 V CB 0.321 32.119 31.823 -0.041 0.000 0.934 305 V HN 1.250 nan 8.190 nan 0.000 0.487 306 G N 2.903 111.700 108.800 -0.006 0.000 2.176 306 G HA2 0.166 4.126 3.960 0.000 0.000 0.253 306 G HA3 0.166 4.126 3.960 0.000 0.000 0.253 306 G C 0.759 175.665 174.900 0.010 0.000 0.979 306 G CA -0.040 45.066 45.100 0.009 0.000 0.641 306 G HN 2.476 nan 8.290 nan 0.000 0.530 307 G N -0.700 108.099 108.800 -0.003 0.000 2.674 307 G HA2 0.352 4.312 3.960 0.000 0.000 0.686 307 G HA3 0.352 4.312 3.960 0.000 0.000 0.686 307 G C 0.437 175.341 174.900 0.008 0.000 1.195 307 G CA 0.439 45.541 45.100 0.004 0.000 0.776 307 G HN 1.498 nan 8.290 nan 0.000 0.654 308 K N 0.171 120.579 120.400 0.012 0.000 2.442 308 K HA -0.137 4.183 4.320 0.000 0.000 0.198 308 K C 2.070 178.699 176.600 0.049 0.000 1.044 308 K CA 1.805 58.099 56.287 0.013 0.000 0.948 308 K CB 0.023 32.524 32.500 0.001 0.000 0.762 308 K HN 0.613 nan 8.250 nan 0.000 0.472 309 Q N 1.734 121.585 119.800 0.084 0.000 2.291 309 Q HA -0.045 4.295 4.340 0.000 0.000 0.205 309 Q C 0.579 176.590 176.000 0.018 0.000 0.970 309 Q CA 1.439 57.264 55.803 0.037 0.000 0.876 309 Q CB -0.614 28.125 28.738 0.001 0.000 0.935 309 Q HN 0.404 nan 8.270 nan 0.000 0.455 310 G N 0.634 109.444 108.800 0.018 0.000 3.019 310 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 310 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 310 G C -0.810 174.142 174.900 0.086 0.000 1.056 310 G CA -0.068 45.061 45.100 0.048 0.000 0.774 310 G HN 0.351 nan 8.290 nan 0.000 0.583 311 S N 0.637 116.397 115.700 0.101 0.000 2.638 311 S HA 0.641 5.111 4.470 0.000 0.000 0.298 311 S C 1.363 176.027 174.600 0.106 0.000 1.111 311 S CA -0.237 58.017 58.200 0.090 0.000 1.027 311 S CB 2.162 65.405 63.200 0.073 0.000 1.064 311 S HN 1.042 nan 8.310 nan 0.000 0.525 312 V N 1.194 121.161 119.914 0.088 0.000 2.535 312 V HA 0.030 4.150 4.120 0.000 0.000 0.246 312 V C 0.388 176.531 176.094 0.081 0.000 1.045 312 V CA 1.005 63.356 62.300 0.085 0.000 1.058 312 V CB -0.324 31.545 31.823 0.076 0.000 0.689 312 V HN 0.692 nan 8.190 nan 0.000 0.461 313 N N 1.043 119.788 118.700 0.075 0.000 2.546 313 N HA 0.409 5.149 4.740 0.000 0.000 0.238 313 N C -1.003 174.555 175.510 0.081 0.000 0.984 313 N CA 0.127 53.219 53.050 0.071 0.000 0.935 313 N CB 2.160 40.681 38.487 0.057 0.000 1.122 313 N HN 0.070 nan 8.380 nan 0.000 0.510 314 V N 1.038 121.012 119.914 0.100 0.000 2.555 314 V HA 0.199 4.319 4.120 0.000 0.000 0.302 314 V C 0.547 176.725 176.094 0.139 0.000 1.038 314 V CA -1.001 61.375 62.300 0.126 0.000 0.887 314 V CB 2.419 34.345 31.823 0.171 0.000 0.991 314 V HN 0.556 nan 8.190 nan 0.000 0.434 315 E N 3.065 123.348 120.200 0.138 0.000 2.493 315 E HA 0.267 4.617 4.350 0.000 0.000 0.255 315 E C 0.185 176.920 176.600 0.224 0.000 0.999 315 E CA -0.151 56.335 56.400 0.143 0.000 0.934 315 E CB 0.770 30.541 29.700 0.118 0.000 0.940 315 E HN 0.850 nan 8.360 nan 0.000 0.473 316 A N 6.281 129.176 122.820 0.125 0.000 2.332 316 A HA 0.393 4.714 4.320 0.000 0.000 0.258 316 A C -2.157 175.457 177.584 0.049 0.000 1.087 316 A CA -1.271 50.790 52.037 0.040 0.000 0.802 316 A CB 0.250 19.236 19.000 -0.024 0.000 1.042 316 A HN 0.601 nan 8.150 nan 0.000 0.489 317 P HA 0.149 nan 4.420 nan 0.000 0.274 317 P C -0.887 176.371 177.300 -0.071 0.000 1.246 317 P CA -0.361 62.699 63.100 -0.066 0.000 0.795 317 P CB 0.451 31.970 31.700 -0.302 0.000 1.006 318 K N 2.135 122.507 120.400 -0.047 0.000 2.243 318 K HA 0.352 4.672 4.320 0.000 0.000 0.232 318 K C 0.023 176.580 176.600 -0.072 0.000 1.237 318 K CA 0.080 56.341 56.287 -0.044 0.000 1.161 318 K CB -1.183 31.303 32.500 -0.023 0.000 1.505 318 K HN 0.470 nan 8.250 nan 0.000 0.271 319 I N 2.152 122.675 120.570 -0.078 0.000 2.607 319 I HA 0.225 4.395 4.170 0.000 0.000 0.290 319 I C -2.328 173.751 176.117 -0.064 0.000 1.129 319 I CA -2.438 58.827 61.300 -0.059 0.000 1.042 319 I CB 2.421 40.374 38.000 -0.078 0.000 1.242 319 I HN 0.076 nan 8.210 nan 0.000 0.421 320 P HA 0.086 nan 4.420 nan 0.000 0.267 320 P C -0.383 176.848 177.300 -0.115 0.000 1.205 320 P CA -0.189 62.868 63.100 -0.072 0.000 0.765 320 P CB 0.498 32.164 31.700 -0.057 0.000 0.828 321 E N 1.685 121.802 120.200 -0.138 0.000 2.502 321 E HA 0.102 4.453 4.350 0.000 0.000 0.261 321 E C -0.895 175.540 176.600 -0.275 0.000 0.974 321 E CA 0.050 56.332 56.400 -0.196 0.000 0.936 321 E CB 0.346 29.942 29.700 -0.173 0.000 0.926 321 E HN 0.128 nan 8.360 nan 0.000 0.459 322 V N 5.993 125.662 119.914 -0.408 0.000 2.380 322 V HA 0.221 4.341 4.120 0.000 0.000 0.286 322 V C -0.156 175.348 176.094 -0.984 0.000 1.015 322 V CA -0.781 61.121 62.300 -0.663 0.000 0.834 322 V CB 1.368 32.744 31.823 -0.745 0.000 1.009 322 V HN 0.617 nan 8.190 nan 0.000 0.428 323 K N 3.247 123.194 120.400 -0.755 0.000 2.126 323 K HA 0.508 4.828 4.320 0.000 0.000 0.257 323 K C -1.104 175.003 176.600 -0.821 0.000 1.007 323 K CA -0.291 55.596 56.287 -0.666 0.000 0.928 323 K CB 1.439 33.750 32.500 -0.315 0.000 1.013 323 K HN 0.557 nan 8.250 nan 0.000 0.473 324 W N 0.737 121.943 121.300 -0.157 0.000 2.761 324 W HA 0.264 4.924 4.660 0.000 0.000 0.340 324 W C -0.083 176.379 176.519 -0.096 0.000 1.072 324 W CA -0.882 56.346 57.345 -0.195 0.000 1.215 324 W CB 0.941 30.209 29.460 -0.320 0.000 1.420 324 W HN 0.435 nan 8.180 nan 0.000 0.519 325 E N 1.641 121.949 120.200 0.181 0.000 2.404 325 E HA 0.071 4.421 4.350 0.000 0.000 0.261 325 E C -0.057 176.604 176.600 0.102 0.000 1.074 325 E CA -0.398 56.058 56.400 0.094 0.000 0.917 325 E CB 0.604 30.346 29.700 0.069 0.000 0.965 325 E HN 0.184 nan 8.360 nan 0.000 0.433 326 K N 0.903 121.313 120.400 0.015 0.000 2.561 326 K HA -0.069 4.252 4.320 0.000 0.000 0.280 326 K C 1.006 177.599 176.600 -0.013 0.000 0.975 326 K CA 0.658 56.916 56.287 -0.049 0.000 1.024 326 K CB 0.305 32.637 32.500 -0.280 0.000 0.883 326 K HN 0.616 nan 8.250 nan 0.000 0.496 327 T N -0.143 114.459 114.554 0.079 0.000 3.188 327 T HA 0.081 4.431 4.350 0.000 0.000 0.250 327 T C -0.218 174.579 174.700 0.163 0.000 1.077 327 T CA -0.105 62.067 62.100 0.121 0.000 0.967 327 T CB -0.403 68.540 68.868 0.124 0.000 1.006 327 T HN 0.555 nan 8.240 nan 0.000 0.552 328 Y N -1.893 118.397 120.300 -0.017 0.000 2.638 328 Y HA 0.715 5.265 4.550 0.000 0.000 0.335 328 Y C -1.573 174.326 175.900 -0.002 0.000 1.155 328 Y CA -2.109 55.967 58.100 -0.040 0.000 1.046 328 Y CB 0.575 38.968 38.460 -0.111 0.000 1.303 328 Y HN -0.185 nan 8.280 nan 0.000 0.460 329 D N 1.756 122.172 120.400 0.026 0.000 2.255 329 D HA 0.143 4.783 4.640 0.000 0.000 0.249 329 D C 0.397 176.762 176.300 0.108 0.000 1.078 329 D CA -0.187 53.793 54.000 -0.032 0.000 0.896 329 D CB 1.887 42.701 40.800 0.024 0.000 1.194 329 D HN 0.861 nan 8.370 nan 0.000 0.429 330 E N 0.890 121.100 120.200 0.017 0.000 2.085 330 E HA -0.180 4.171 4.350 0.000 0.000 0.194 330 E C 0.517 177.210 176.600 0.154 0.000 0.994 330 E CA 1.093 57.589 56.400 0.160 0.000 0.801 330 E CB 0.237 29.967 29.700 0.050 0.000 0.743 330 E HN 0.215 nan 8.360 nan 0.000 0.453 331 K N 1.629 122.071 120.400 0.070 0.000 2.334 331 K HA 0.039 4.359 4.320 0.000 0.000 0.265 331 K C -1.322 175.312 176.600 0.056 0.000 1.039 331 K CA -0.385 55.928 56.287 0.044 0.000 0.920 331 K CB 0.964 33.428 32.500 -0.060 0.000 1.160 331 K HN -0.191 nan 8.250 nan 0.000 0.451 332 D N 3.431 123.884 120.400 0.089 0.000 2.339 332 D HA 0.082 4.722 4.640 0.000 0.000 0.241 332 D C -0.153 176.050 176.300 -0.162 0.000 1.183 332 D CA -0.023 53.956 54.000 -0.034 0.000 0.859 332 D CB 0.775 41.547 40.800 -0.048 0.000 1.067 332 D HN 0.575 nan 8.370 nan 0.000 0.484 333 N N 2.784 121.455 118.700 -0.048 0.000 2.322 333 N HA 0.037 4.778 4.740 0.000 0.000 0.194 333 N C -0.304 175.309 175.510 0.172 0.000 1.126 333 N CA -0.231 52.858 53.050 0.065 0.000 0.845 333 N CB -0.071 38.469 38.487 0.088 0.000 0.976 333 N HN 0.332 nan 8.380 nan 0.000 0.475 334 F N 0.133 120.210 119.950 0.212 0.000 3.091 334 F HA -0.249 4.278 4.527 0.000 0.000 0.288 334 F C 0.298 176.174 175.800 0.127 0.000 0.907 334 F CA 0.150 58.252 58.000 0.169 0.000 1.028 334 F CB -1.891 37.209 39.000 0.165 0.000 1.022 334 F HN 0.250 nan 8.300 nan 0.000 0.665 335 D N -0.964 119.581 120.400 0.242 0.000 2.339 335 D HA 0.085 4.726 4.640 0.000 0.000 0.217 335 D C 1.155 177.542 176.300 0.146 0.000 1.050 335 D CA 0.826 54.927 54.000 0.168 0.000 0.856 335 D CB 0.502 41.374 40.800 0.120 0.000 0.922 335 D HN 0.318 nan 8.370 nan 0.000 0.518 336 S N 0.715 116.518 115.700 0.172 0.000 2.578 336 S HA 0.209 4.679 4.470 0.000 0.000 0.301 336 S C 0.374 175.059 174.600 0.142 0.000 1.091 336 S CA -0.726 57.557 58.200 0.138 0.000 1.032 336 S CB 1.781 65.059 63.200 0.130 0.000 1.064 336 S HN -0.057 nan 8.310 nan 0.000 0.508 337 D N 1.890 122.352 120.400 0.105 0.000 2.340 337 D HA 0.118 4.758 4.640 0.000 0.000 0.220 337 D C 0.042 176.394 176.300 0.087 0.000 1.039 337 D CA 0.385 54.438 54.000 0.088 0.000 0.866 337 D CB 0.039 40.880 40.800 0.067 0.000 0.913 337 D HN 0.258 nan 8.370 nan 0.000 0.523 338 K N 0.871 121.333 120.400 0.104 0.000 2.307 338 K HA 0.310 4.630 4.320 0.000 0.000 0.263 338 K C -0.334 176.354 176.600 0.147 0.000 0.973 338 K CA -0.771 55.577 56.287 0.102 0.000 0.846 338 K CB 2.071 34.621 32.500 0.084 0.000 1.100 338 K HN 0.113 nan 8.250 nan 0.000 0.438 339 L N 3.316 124.626 121.223 0.145 0.000 2.416 339 L HA 0.044 4.384 4.340 0.000 0.000 0.272 339 L C 0.991 178.007 176.870 0.244 0.000 1.161 339 L CA 0.026 55.004 54.840 0.229 0.000 0.845 339 L CB 0.380 42.533 42.059 0.157 0.000 1.119 339 L HN 0.657 nan 8.230 nan 0.000 0.464 340 N N 3.176 122.085 118.700 0.348 0.000 2.407 340 N HA -0.119 4.621 4.740 0.000 0.000 0.250 340 N C 1.038 176.579 175.510 0.053 0.000 1.236 340 N CA 0.164 53.303 53.050 0.148 0.000 0.879 340 N CB 0.790 39.281 38.487 0.007 0.000 1.088 340 N HN 0.676 nan 8.380 nan 0.000 0.450 341 I N 3.328 123.901 120.570 0.006 0.000 2.700 341 I HA -0.233 3.937 4.170 0.000 0.000 0.261 341 I C 1.285 177.362 176.117 -0.066 0.000 1.219 341 I CA 0.932 62.232 61.300 0.001 0.000 1.463 341 I CB -0.062 37.951 38.000 0.022 0.000 1.092 341 I HN 0.540 nan 8.210 nan 0.000 0.452 342 N N 0.218 118.789 118.700 -0.215 0.000 2.467 342 N HA -0.022 4.718 4.740 0.000 0.000 0.184 342 N C -0.172 175.089 175.510 -0.416 0.000 1.106 342 N CA 0.399 53.232 53.050 -0.362 0.000 0.892 342 N CB 0.153 38.318 38.487 -0.538 0.000 0.969 342 N HN 0.155 nan 8.380 nan 0.000 0.454 343 F N 1.604 121.445 119.950 -0.183 0.000 2.396 343 F HA 0.329 4.856 4.527 0.000 0.000 0.343 343 F C 0.804 176.498 175.800 -0.176 0.000 1.104 343 F CA -0.406 57.473 58.000 -0.201 0.000 1.161 343 F CB 0.948 39.844 39.000 -0.173 0.000 1.146 343 F HN -0.246 nan 8.300 nan 0.000 0.522 344 Q N 0.842 120.692 119.800 0.083 0.000 2.458 344 Q HA 0.668 5.008 4.340 0.000 0.000 0.282 344 Q C -0.901 175.155 176.000 0.092 0.000 1.106 344 Q CA -1.072 54.774 55.803 0.073 0.000 0.814 344 Q CB 2.715 31.536 28.738 0.138 0.000 1.425 344 Q HN 0.734 nan 8.270 nan 0.000 0.437 345 S N -0.227 115.551 115.700 0.129 0.000 2.715 345 S HA 0.649 5.120 4.470 0.000 0.000 0.307 345 S C -0.650 173.921 174.600 -0.048 0.000 1.119 345 S CA -0.877 57.315 58.200 -0.013 0.000 0.937 345 S CB 0.709 63.866 63.200 -0.071 0.000 1.150 345 S HN 0.496 nan 8.310 nan 0.000 0.521 346 L N 2.111 123.150 121.223 -0.307 0.000 2.281 346 L HA 0.492 4.832 4.340 0.000 0.000 0.285 346 L C 1.240 177.951 176.870 -0.265 0.000 1.074 346 L CA -0.340 54.217 54.840 -0.472 0.000 0.817 346 L CB 0.337 42.064 42.059 -0.554 0.000 1.168 346 L HN 0.939 nan 8.230 nan 0.000 0.434 347 R N 1.375 121.764 120.500 -0.185 0.000 2.991 347 R HA -0.256 4.084 4.340 0.000 0.000 0.236 347 R C 0.079 176.229 176.300 -0.250 0.000 0.788 347 R CA 2.114 58.130 56.100 -0.139 0.000 1.764 347 R CB -1.325 28.846 30.300 -0.214 0.000 1.289 347 R HN 0.730 nan 8.270 nan 0.000 0.583 348 I N -1.912 118.382 120.570 -0.459 0.000 2.934 348 I HA 0.635 4.805 4.170 0.000 0.000 0.306 348 I C -2.762 172.723 176.117 -1.053 0.000 1.110 348 I CA -3.003 57.823 61.300 -0.790 0.000 1.019 348 I CB 2.414 40.175 38.000 -0.399 0.000 1.227 348 I HN -0.289 nan 8.210 nan 0.000 0.434 349 P HA 0.263 nan 4.420 nan 0.000 0.271 349 P C -0.605 176.540 177.300 -0.259 0.000 1.216 349 P CA -0.034 62.727 63.100 -0.564 0.000 0.776 349 P CB 0.571 32.098 31.700 -0.289 0.000 0.881 350 L N 2.211 123.366 121.223 -0.114 0.000 2.452 350 L HA 0.306 4.646 4.340 0.000 0.000 0.267 350 L C 1.297 178.134 176.870 -0.055 0.000 1.188 350 L CA 0.397 55.190 54.840 -0.077 0.000 0.821 350 L CB 0.209 42.240 42.059 -0.046 0.000 1.102 350 L HN 0.492 nan 8.230 nan 0.000 0.470 351 T N -2.847 111.681 114.554 -0.042 0.000 2.907 351 T HA 0.274 4.624 4.350 0.000 0.000 0.290 351 T C 0.616 175.316 174.700 -0.000 0.000 1.066 351 T CA -0.898 61.186 62.100 -0.028 0.000 1.012 351 T CB 1.666 70.508 68.868 -0.043 0.000 1.184 351 T HN 0.467 nan 8.240 nan 0.000 0.522 352 E N 0.678 120.879 120.200 0.000 0.000 2.333 352 E HA -0.099 4.251 4.350 0.000 0.000 0.198 352 E C 1.334 177.938 176.600 0.007 0.000 1.007 352 E CA 0.721 57.138 56.400 0.028 0.000 0.845 352 E CB -0.183 29.522 29.700 0.008 0.000 0.766 352 E HN 0.506 nan 8.360 nan 0.000 0.507 353 N N 0.101 118.763 118.700 -0.064 0.000 2.494 353 N HA 0.009 4.749 4.740 0.000 0.000 0.182 353 N C 1.732 177.235 175.510 -0.011 0.000 1.076 353 N CA 0.471 53.419 53.050 -0.170 0.000 0.908 353 N CB 0.297 38.697 38.487 -0.145 0.000 0.967 353 N HN 0.283 nan 8.380 nan 0.000 0.449 354 I N -0.372 120.258 120.570 0.101 0.000 2.947 354 I HA 0.174 4.344 4.170 0.000 0.000 0.263 354 I C 0.488 176.722 176.117 0.196 0.000 1.130 354 I CA 0.132 61.516 61.300 0.140 0.000 1.448 354 I CB 0.280 38.293 38.000 0.022 0.000 1.222 354 I HN -0.097 nan 8.210 nan 0.000 0.453 355 A N 0.053 122.949 122.820 0.126 0.000 2.427 355 A HA 0.719 5.039 4.320 0.000 0.000 0.298 355 A C -0.775 176.835 177.584 0.044 0.000 1.036 355 A CA -0.309 51.733 52.037 0.009 0.000 0.701 355 A CB 1.618 20.564 19.000 -0.090 0.000 1.250 355 A HN 0.003 nan 8.150 nan 0.000 0.412 356 S N 1.764 117.465 115.700 0.002 0.000 2.557 356 S HA 0.575 5.045 4.470 0.000 0.000 0.291 356 S C 0.107 174.684 174.600 -0.038 0.000 1.116 356 S CA -0.574 57.648 58.200 0.037 0.000 0.992 356 S CB 0.888 64.183 63.200 0.159 0.000 1.028 356 S HN 0.634 nan 8.310 nan 0.000 0.484 357 L N 4.307 125.522 121.223 -0.013 0.000 2.567 357 L HA 0.301 4.641 4.340 0.000 0.000 0.225 357 L C 1.935 178.829 176.870 0.039 0.000 1.119 357 L CA 0.270 55.110 54.840 0.000 0.000 0.871 357 L CB -0.010 42.069 42.059 0.033 0.000 1.036 357 L HN 0.609 nan 8.230 nan 0.000 0.459 358 K N 0.115 120.543 120.400 0.047 0.000 2.202 358 K HA 0.121 4.441 4.320 0.000 0.000 0.201 358 K C 2.278 178.915 176.600 0.061 0.000 1.051 358 K CA 0.829 57.150 56.287 0.055 0.000 0.977 358 K CB -0.033 32.499 32.500 0.052 0.000 0.792 358 K HN 0.165 nan 8.250 nan 0.000 0.469 359 A N 2.008 124.872 122.820 0.074 0.000 1.927 359 A HA -0.189 4.132 4.320 0.000 0.000 0.220 359 A C 1.158 178.781 177.584 0.066 0.000 1.185 359 A CA 1.486 53.575 52.037 0.088 0.000 0.639 359 A CB -0.158 18.924 19.000 0.135 0.000 0.820 359 A HN 0.203 nan 8.150 nan 0.000 0.451 360 K N -0.552 119.881 120.400 0.055 0.000 2.716 360 K HA 0.320 4.640 4.320 0.000 0.000 0.249 360 K C -1.011 175.635 176.600 0.075 0.000 1.004 360 K CA -0.708 55.617 56.287 0.063 0.000 0.968 360 K CB 0.885 33.422 32.500 0.062 0.000 1.214 360 K HN 0.036 nan 8.250 nan 0.000 0.476 361 K N 2.142 122.589 120.400 0.077 0.000 2.530 361 K HA 0.017 4.338 4.320 0.000 0.000 0.280 361 K C 0.914 177.581 176.600 0.111 0.000 1.004 361 K CA 2.207 58.547 56.287 0.089 0.000 1.071 361 K CB 0.072 32.618 32.500 0.077 0.000 0.876 361 K HN 0.803 nan 8.250 nan 0.000 0.487 362 G N 2.780 111.664 108.800 0.141 0.000 2.162 362 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 362 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 362 G C -0.211 174.831 174.900 0.236 0.000 0.976 362 G CA 0.327 45.536 45.100 0.181 0.000 0.655 362 G HN 0.705 nan 8.290 nan 0.000 0.533 363 N N -0.765 118.051 118.700 0.194 0.000 2.262 363 N HA 0.557 5.297 4.740 0.000 0.000 0.295 363 N C -1.326 174.180 175.510 -0.006 0.000 1.161 363 N CA -0.795 52.360 53.050 0.175 0.000 0.767 363 N CB 2.180 40.759 38.487 0.153 0.000 1.499 363 N HN 0.159 nan 8.380 nan 0.000 0.476 364 L N 1.835 122.903 121.223 -0.258 0.000 2.257 364 L HA 0.364 4.704 4.340 0.000 0.000 0.290 364 L C 0.093 176.845 176.870 -0.196 0.000 1.044 364 L CA -0.271 54.277 54.840 -0.486 0.000 0.810 364 L CB 0.352 41.674 42.059 -1.228 0.000 1.193 364 L HN 0.466 nan 8.230 nan 0.000 0.425 365 R N 5.508 125.886 120.500 -0.203 0.000 2.221 365 R HA 0.554 4.894 4.340 0.000 0.000 0.327 365 R C -1.450 174.609 176.300 -0.402 0.000 1.033 365 R CA -0.445 55.485 56.100 -0.282 0.000 0.887 365 R CB 0.486 30.564 30.300 -0.371 0.000 1.057 365 R HN 0.754 nan 8.270 nan 0.000 0.455 366 L N 5.760 126.811 121.223 -0.288 0.000 2.296 366 L HA 0.380 4.720 4.340 0.000 0.000 0.286 366 L C -0.953 175.746 176.870 -0.284 0.000 1.023 366 L CA -0.971 53.730 54.840 -0.231 0.000 0.812 366 L CB 1.201 43.226 42.059 -0.056 0.000 1.223 366 L HN 0.599 nan 8.230 nan 0.000 0.421 367 Y N 1.225 121.524 120.300 -0.001 0.000 2.350 367 Y HA 0.358 4.908 4.550 0.001 0.000 0.340 367 Y C 1.195 177.096 175.900 0.002 0.000 1.006 367 Y CA -0.532 57.573 58.100 0.008 0.000 1.166 367 Y CB 1.158 39.614 38.460 -0.006 0.000 1.168 367 Y HN 0.646 nan 8.280 nan 0.000 0.502 368 G N 4.407 113.294 108.800 0.144 0.000 2.265 368 G HA2 0.189 4.149 3.960 0.000 0.000 0.240 368 G HA3 0.189 4.149 3.960 0.000 0.000 0.240 368 G C 0.151 175.086 174.900 0.058 0.000 1.270 368 G CA -0.371 44.775 45.100 0.077 0.000 0.901 368 G HN 0.500 nan 8.290 nan 0.000 0.507 369 K N 1.557 121.970 120.400 0.022 0.000 1.908 369 K HA 0.296 4.616 4.320 0.000 0.000 0.286 369 K C 0.432 177.029 176.600 -0.004 0.000 0.951 369 K CA -0.635 55.659 56.287 0.011 0.000 0.966 369 K CB 0.249 32.755 32.500 0.010 0.000 3.230 369 K HN 0.632 nan 8.250 nan 0.000 1.118 370 E N 1.483 121.680 120.200 -0.005 0.000 2.342 370 E HA 0.132 4.482 4.350 0.000 0.000 0.257 370 E C 0.041 176.622 176.600 -0.032 0.000 1.150 370 E CA -0.351 56.047 56.400 -0.004 0.000 0.926 370 E CB 0.717 30.432 29.700 0.024 0.000 1.074 370 E HN 0.486 nan 8.360 nan 0.000 0.449 371 S N 0.400 116.085 115.700 -0.024 0.000 2.606 371 S HA 0.019 4.489 4.470 0.000 0.000 0.257 371 S C 1.098 175.625 174.600 -0.121 0.000 1.327 371 S CA -0.444 57.715 58.200 -0.068 0.000 0.984 371 S CB 0.296 63.486 63.200 -0.016 0.000 0.941 371 S HN 0.526 nan 8.310 nan 0.000 0.576 372 L N 0.801 121.860 121.223 -0.273 0.000 2.450 372 L HA -0.051 4.290 4.340 0.000 0.000 0.224 372 L C 2.594 179.427 176.870 -0.062 0.000 1.149 372 L CA 1.377 55.956 54.840 -0.435 0.000 0.816 372 L CB -0.906 40.435 42.059 -1.197 0.000 0.932 372 L HN 1.031 nan 8.230 nan 0.000 0.449 373 T N -5.464 109.171 114.554 0.136 0.000 3.107 373 T HA 0.033 4.384 4.350 0.000 0.000 0.249 373 T C 0.900 175.749 174.700 0.249 0.000 1.096 373 T CA -0.056 62.249 62.100 0.342 0.000 1.012 373 T CB 0.113 69.248 68.868 0.445 0.000 0.977 373 T HN 0.109 nan 8.240 nan 0.000 0.527 374 S N 2.195 117.991 115.700 0.160 0.000 2.513 374 S HA 0.349 4.819 4.470 0.000 0.000 0.276 374 S C 1.178 175.865 174.600 0.145 0.000 1.254 374 S CA -0.302 58.002 58.200 0.174 0.000 1.053 374 S CB 0.845 64.130 63.200 0.141 0.000 0.958 374 S HN 0.528 nan 8.310 nan 0.000 0.491 375 T N 2.802 117.455 114.554 0.164 0.000 3.206 375 T HA 0.314 4.664 4.350 0.000 0.000 0.253 375 T C 0.583 175.095 174.700 -0.313 0.000 1.042 375 T CA -0.103 61.962 62.100 -0.059 0.000 0.931 375 T CB -0.466 68.332 68.868 -0.116 0.000 1.029 375 T HN 0.513 nan 8.240 nan 0.000 0.564 376 F N 1.720 121.655 119.950 -0.026 0.000 2.453 376 F HA 0.396 4.923 4.527 0.000 0.000 0.239 376 F C 0.989 176.748 175.800 -0.068 0.000 1.013 376 F CA -0.286 57.687 58.000 -0.044 0.000 1.025 376 F CB -0.079 38.902 39.000 -0.031 0.000 1.214 376 F HN -0.026 nan 8.300 nan 0.000 0.681 377 T N 1.983 116.622 114.554 0.141 0.000 2.934 377 T HA 0.363 4.713 4.350 0.000 0.000 0.328 377 T C -0.833 173.873 174.700 0.010 0.000 1.068 377 T CA -0.544 61.575 62.100 0.032 0.000 1.018 377 T CB 0.923 69.811 68.868 0.033 0.000 1.009 377 T HN 0.064 nan 8.240 nan 0.000 0.471 378 Q N 1.680 121.467 119.800 -0.021 0.000 2.316 378 Q HA 0.616 4.957 4.340 0.000 0.000 0.264 378 Q C -0.390 175.608 176.000 -0.003 0.000 0.987 378 Q CA -0.882 54.911 55.803 -0.016 0.000 0.852 378 Q CB 2.204 30.938 28.738 -0.008 0.000 1.287 378 Q HN 0.748 nan 8.270 nan 0.000 0.448 379 A N 3.684 126.501 122.820 -0.004 0.000 2.915 379 A HA 0.346 4.666 4.320 0.000 0.000 0.292 379 A C -1.059 176.543 177.584 0.029 0.000 1.632 379 A CA 0.184 52.217 52.037 -0.005 0.000 1.337 379 A CB -0.595 18.403 19.000 -0.003 0.000 1.111 379 A HN 0.502 nan 8.150 nan 0.000 0.569 380 F N 3.444 123.272 119.950 -0.204 0.000 2.689 380 F HA 0.550 5.077 4.527 0.000 0.000 0.332 380 F C -1.058 174.612 175.800 -0.217 0.000 1.209 380 F CA -2.131 55.724 58.000 -0.241 0.000 1.028 380 F CB 1.197 40.032 39.000 -0.275 0.000 1.291 380 F HN 0.513 nan 8.300 nan 0.000 0.500 381 I N 3.201 123.571 120.570 -0.333 0.000 2.646 381 I HA 1.052 5.223 4.170 0.000 0.000 0.299 381 I C -1.007 174.790 176.117 -0.534 0.000 1.036 381 I CA -0.707 60.289 61.300 -0.506 0.000 1.074 381 I CB 1.977 39.645 38.000 -0.553 0.000 1.258 381 I HN 0.789 nan 8.210 nan 0.000 0.430 382 A N 4.106 126.725 122.820 -0.334 0.000 2.609 382 A HA 0.931 5.251 4.320 0.000 0.000 0.291 382 A C -1.129 176.532 177.584 0.128 0.000 1.096 382 A CA -0.981 50.994 52.037 -0.103 0.000 0.684 382 A CB 1.846 20.726 19.000 -0.200 0.000 1.282 382 A HN 0.965 nan 8.150 nan 0.000 0.412 383 R N -0.010 120.527 120.500 0.062 0.000 2.837 383 R HA 0.783 5.123 4.340 0.000 0.000 0.271 383 R C -0.868 175.085 176.300 -0.578 0.000 0.993 383 R CA -0.870 55.056 56.100 -0.291 0.000 0.931 383 R CB 0.937 30.901 30.300 -0.560 0.000 1.206 383 R HN 0.616 nan 8.270 nan 0.000 0.474 384 R N 0.721 120.651 120.500 -0.950 0.000 2.543 384 R HA 0.116 4.456 4.340 0.000 0.000 0.277 384 R C -0.604 175.404 176.300 -0.486 0.000 1.074 384 R CA -0.202 55.304 56.100 -0.990 0.000 1.076 384 R CB 0.365 30.192 30.300 -0.788 0.000 0.993 384 R HN 0.469 nan 8.270 nan 0.000 0.459 385 W N 2.454 123.471 121.300 -0.471 0.000 2.381 385 W HA 0.045 4.706 4.660 0.001 0.000 0.321 385 W C 0.669 177.033 176.519 -0.258 0.000 1.407 385 W CA 0.017 57.200 57.345 -0.270 0.000 1.274 385 W CB 0.145 29.663 29.460 0.096 0.000 1.310 385 W HN 0.572 nan 8.180 nan 0.000 0.551 386 Q N 1.697 121.483 119.800 -0.022 0.000 2.135 386 Q HA 0.204 4.544 4.340 0.000 0.000 0.222 386 Q C 0.137 176.134 176.000 -0.006 0.000 0.808 386 Q CA -0.047 55.735 55.803 -0.035 0.000 1.049 386 Q CB 1.145 29.830 28.738 -0.089 0.000 1.168 386 Q HN 0.334 nan 8.270 nan 0.000 0.483 387 S N -1.390 114.341 115.700 0.052 0.000 2.588 387 S HA 0.402 4.873 4.470 0.000 0.000 0.269 387 S C -0.887 173.787 174.600 0.123 0.000 1.157 387 S CA -0.557 57.651 58.200 0.013 0.000 0.824 387 S CB 0.515 63.784 63.200 0.115 0.000 1.126 387 S HN 0.149 nan 8.310 nan 0.000 0.464 388 F N 1.711 121.814 119.950 0.255 0.000 2.710 388 F HA 0.433 4.961 4.527 0.000 0.000 0.298 388 F C 1.099 176.936 175.800 0.061 0.000 1.137 388 F CA 0.406 58.535 58.000 0.216 0.000 1.444 388 F CB 0.245 39.344 39.000 0.165 0.000 1.111 388 F HN 0.249 nan 8.300 nan 0.000 0.580 389 K N 0.845 121.363 120.400 0.197 0.000 2.545 389 K HA 0.484 4.805 4.320 0.000 0.000 0.252 389 K C -1.184 175.410 176.600 -0.009 0.000 0.948 389 K CA -0.474 55.807 56.287 -0.009 0.000 0.827 389 K CB 2.073 34.590 32.500 0.029 0.000 1.128 389 K HN -0.006 nan 8.250 nan 0.000 0.429 390 F N -1.343 118.462 119.950 -0.242 0.000 2.817 390 F HA 0.521 5.048 4.527 0.000 0.000 0.317 390 F C -1.712 173.889 175.800 -0.333 0.000 1.168 390 F CA -1.233 56.556 58.000 -0.351 0.000 0.911 390 F CB 1.168 39.831 39.000 -0.562 0.000 1.337 390 F HN 0.124 nan 8.300 nan 0.000 0.464 391 D N 1.100 121.473 120.400 -0.046 0.000 2.498 391 D HA 0.721 5.361 4.640 0.000 0.000 0.247 391 D C -1.074 175.272 176.300 0.077 0.000 1.070 391 D CA -0.214 53.735 54.000 -0.086 0.000 0.842 391 D CB 2.038 42.748 40.800 -0.151 0.000 1.361 391 D HN 0.980 nan 8.370 nan 0.000 0.484 392 A N 1.041 123.918 122.820 0.094 0.000 2.435 392 A HA 0.824 5.144 4.320 0.000 0.000 0.304 392 A C -0.574 176.980 177.584 -0.050 0.000 1.064 392 A CA -0.537 51.521 52.037 0.036 0.000 0.727 392 A CB 1.373 20.508 19.000 0.224 0.000 1.284 392 A HN 0.557 nan 8.150 nan 0.000 0.415 393 S N 0.066 115.669 115.700 -0.162 0.000 2.615 393 S HA 0.908 5.379 4.470 0.000 0.000 0.269 393 S C -0.563 174.093 174.600 0.094 0.000 1.161 393 S CA -0.089 58.154 58.200 0.070 0.000 0.817 393 S CB 1.664 64.996 63.200 0.220 0.000 1.131 393 S HN 1.731 nan 8.310 nan 0.000 0.467 394 T N 0.090 114.766 114.554 0.204 0.000 2.739 394 T HA 0.778 5.129 4.350 0.000 0.000 0.303 394 T C -1.814 172.738 174.700 -0.248 0.000 1.389 394 T CA 0.072 62.102 62.100 -0.116 0.000 1.001 394 T CB 1.328 70.357 68.868 0.269 0.000 1.436 394 T HN 1.830 nan 8.240 nan 0.000 0.500 395 S N 0.688 116.075 115.700 -0.522 0.000 2.541 395 S HA 0.823 5.293 4.470 0.000 0.000 0.280 395 S C -1.397 173.175 174.600 -0.047 0.000 1.112 395 S CA -0.672 57.351 58.200 -0.296 0.000 0.925 395 S CB 1.604 64.406 63.200 -0.664 0.000 1.067 395 S HN 0.985 nan 8.310 nan 0.000 0.479 396 V N 1.628 121.494 119.914 -0.080 0.000 2.760 396 V HA 0.816 4.937 4.120 0.000 0.000 0.309 396 V C -0.748 175.117 176.094 -0.382 0.000 1.077 396 V CA -0.272 61.801 62.300 -0.379 0.000 0.910 396 V CB 2.156 33.505 31.823 -0.791 0.000 1.008 396 V HN 1.165 nan 8.190 nan 0.000 0.424 397 S N 6.360 121.697 115.700 -0.605 0.000 2.433 397 S HA 0.818 5.288 4.470 0.000 0.000 0.310 397 S C -1.367 173.079 174.600 -0.257 0.000 1.097 397 S CA -0.369 57.458 58.200 -0.622 0.000 1.103 397 S CB 0.722 63.256 63.200 -1.110 0.000 0.992 397 S HN 0.825 nan 8.310 nan 0.000 0.469 398 F N 3.173 122.923 119.950 -0.334 0.000 2.622 398 F HA 0.493 5.020 4.527 0.000 0.000 0.318 398 F C -0.759 174.946 175.800 -0.159 0.000 1.135 398 F CA -0.694 57.164 58.000 -0.237 0.000 1.015 398 F CB 1.932 40.802 39.000 -0.217 0.000 1.275 398 F HN 0.423 nan 8.300 nan 0.000 0.457 399 S N 6.607 121.972 115.700 -0.558 0.000 2.080 399 S HA 0.344 4.815 4.470 0.000 0.000 0.162 399 S C -2.794 171.414 174.600 -0.653 0.000 1.618 399 S CA -1.050 56.872 58.200 -0.465 0.000 1.200 399 S CB 0.320 63.350 63.200 -0.283 0.000 1.135 399 S HN 0.340 nan 8.310 nan 0.000 0.455 400 P HA 0.319 nan 4.420 nan 0.000 0.275 400 P C -0.550 176.488 177.300 -0.436 0.000 1.228 400 P CA -0.207 62.519 63.100 -0.623 0.000 0.786 400 P CB 0.878 32.380 31.700 -0.331 0.000 0.927 401 D N -0.917 119.094 120.400 -0.648 0.000 2.563 401 D HA 0.162 4.803 4.640 0.000 0.000 0.237 401 D C -0.081 175.177 176.300 -1.736 0.000 1.282 401 D CA -0.316 53.007 54.000 -1.129 0.000 0.816 401 D CB 0.029 40.420 40.800 -0.680 0.000 1.066 401 D HN 0.346 nan 8.370 nan 0.000 0.501 402 T N -1.289 112.587 114.554 -1.130 0.000 2.840 402 T HA 0.359 4.709 4.350 0.000 0.000 0.317 402 T C -0.306 174.271 174.700 -0.204 0.000 1.401 402 T CA -0.847 60.689 62.100 -0.941 0.000 1.028 402 T CB 0.273 68.628 68.868 -0.854 0.000 1.317 402 T HN -0.096 nan 8.240 nan 0.000 0.495 403 F N 0.922 121.041 119.950 0.281 0.000 2.546 403 F HA 0.246 4.773 4.527 0.000 0.000 0.298 403 F C 2.019 177.890 175.800 0.120 0.000 1.120 403 F CA 0.244 58.391 58.000 0.244 0.000 1.456 403 F CB -0.762 38.371 39.000 0.222 0.000 1.088 403 F HN 0.534 nan 8.300 nan 0.000 0.572 404 Q N 0.515 120.238 119.800 -0.129 0.000 2.482 404 Q HA 0.054 4.394 4.340 0.000 0.000 0.209 404 Q C -0.139 175.873 176.000 0.020 0.000 0.961 404 Q CA 0.445 56.240 55.803 -0.014 0.000 0.945 404 Q CB -0.056 28.605 28.738 -0.128 0.000 1.012 404 Q HN 0.593 nan 8.270 nan 0.000 0.515 405 Q N -0.338 119.495 119.800 0.055 0.000 2.321 405 Q HA 0.684 5.024 4.340 0.000 0.000 0.270 405 Q C -1.437 174.764 176.000 0.335 0.000 1.032 405 Q CA -0.552 55.356 55.803 0.175 0.000 0.784 405 Q CB 2.395 31.178 28.738 0.075 0.000 1.264 405 Q HN 0.115 nan 8.270 nan 0.000 0.448 406 A N 1.381 124.388 122.820 0.313 0.000 2.547 406 A HA 0.918 5.238 4.320 0.000 0.000 0.297 406 A C -1.766 175.721 177.584 -0.162 0.000 1.056 406 A CA -0.396 51.761 52.037 0.199 0.000 0.688 406 A CB 1.689 20.755 19.000 0.111 0.000 1.282 406 A HN 0.681 nan 8.150 nan 0.000 0.400 407 A N 0.496 123.116 122.820 -0.334 0.000 2.486 407 A HA 1.014 5.334 4.320 0.000 0.000 0.300 407 A C 0.030 177.551 177.584 -0.106 0.000 1.048 407 A CA 0.077 51.866 52.037 -0.414 0.000 0.696 407 A CB 1.551 19.947 19.000 -1.007 0.000 1.278 407 A HN 2.652 nan 8.150 nan 0.000 0.405 408 G N -0.587 108.263 108.800 0.083 0.000 2.428 408 G HA2 0.574 4.534 3.960 0.000 0.000 0.305 408 G HA3 0.574 4.534 3.960 0.000 0.000 0.305 408 G C -2.128 172.912 174.900 0.233 0.000 1.260 408 G CA -0.195 45.001 45.100 0.160 0.000 0.853 408 G HN 1.566 nan 8.290 nan 0.000 0.480 409 L N 0.553 121.894 121.223 0.198 0.000 2.317 409 L HA 0.876 5.216 4.340 0.000 0.000 0.281 409 L C -0.384 176.624 176.870 0.231 0.000 1.024 409 L CA -0.100 54.908 54.840 0.281 0.000 0.810 409 L CB 2.085 44.356 42.059 0.354 0.000 1.240 409 L HN 0.633 nan 8.230 nan 0.000 0.427 410 T N 3.388 118.152 114.554 0.349 0.000 2.971 410 T HA 0.401 4.751 4.350 0.000 0.000 0.304 410 T C -1.148 173.893 174.700 0.568 0.000 1.038 410 T CA -0.364 61.951 62.100 0.358 0.000 1.007 410 T CB 1.047 69.970 68.868 0.093 0.000 1.055 410 T HN 0.613 nan 8.240 nan 0.000 0.451 411 C N 3.501 123.168 119.300 0.611 0.000 2.295 411 C HA 0.733 5.193 4.460 0.000 0.000 0.331 411 C C -0.625 174.747 174.990 0.638 0.000 1.280 411 C CA -0.784 58.614 59.018 0.633 0.000 1.746 411 C CB -0.973 27.030 27.740 0.439 0.000 2.328 411 C HN 0.924 nan 8.230 nan 0.000 0.521 412 Y N 2.076 122.673 120.300 0.494 0.000 2.470 412 Y HA 0.471 5.021 4.550 0.000 0.000 0.341 412 Y C -0.427 175.741 175.900 0.446 0.000 1.021 412 Y CA -0.592 57.822 58.100 0.524 0.000 1.025 412 Y CB 0.954 39.792 38.460 0.631 0.000 1.266 412 Y HN 0.717 nan 8.280 nan 0.000 0.448 413 Y N 3.968 124.236 120.300 -0.053 0.000 2.583 413 Y HA 0.286 4.837 4.550 0.000 0.000 0.270 413 Y C -0.052 175.749 175.900 -0.166 0.000 1.113 413 Y CA 1.085 59.174 58.100 -0.018 0.000 1.307 413 Y CB 0.413 38.847 38.460 -0.043 0.000 1.369 413 Y HN 0.754 nan 8.280 nan 0.000 0.506 414 N N -2.345 116.280 118.700 -0.124 0.000 3.418 414 N HA 0.114 4.854 4.740 0.000 0.000 0.316 414 N C 0.366 175.776 175.510 -0.166 0.000 1.601 414 N CA 0.238 53.202 53.050 -0.142 0.000 0.805 414 N CB 0.234 38.816 38.487 0.159 0.000 1.873 414 N HN 0.018 nan 8.380 nan 0.000 0.615 415 T N -2.985 111.674 114.554 0.175 0.000 3.007 415 T HA -0.099 4.251 4.350 0.000 0.000 0.270 415 T C 0.583 175.618 174.700 0.557 0.000 1.107 415 T CA 1.513 63.858 62.100 0.409 0.000 1.118 415 T CB -0.560 68.512 68.868 0.341 0.000 0.889 415 T HN 0.775 nan 8.240 nan 0.000 0.506 416 E N 0.432 120.802 120.200 0.283 0.000 2.651 416 E HA 0.243 4.593 4.350 0.000 0.000 0.208 416 E C -0.470 176.015 176.600 -0.192 0.000 0.997 416 E CA -0.706 55.758 56.400 0.107 0.000 1.020 416 E CB 0.236 30.052 29.700 0.194 0.000 1.052 416 E HN 0.236 nan 8.360 nan 0.000 0.465 417 N N 2.051 120.651 118.700 -0.168 0.000 2.629 417 N HA 0.164 4.904 4.740 0.000 0.000 0.277 417 N C -1.607 173.872 175.510 -0.052 0.000 1.188 417 N CA -0.382 52.557 53.050 -0.186 0.000 0.835 417 N CB 1.066 39.527 38.487 -0.042 0.000 1.420 417 N HN 0.320 nan 8.380 nan 0.000 0.542 418 W N 0.295 121.603 121.300 0.013 0.000 2.929 418 W HA 0.516 5.177 4.660 0.000 0.000 0.363 418 W C -1.316 175.266 176.519 0.106 0.000 1.168 418 W CA -0.921 56.477 57.345 0.088 0.000 1.163 418 W CB 0.393 29.929 29.460 0.127 0.000 1.455 418 W HN 0.289 nan 8.180 nan 0.000 0.568 419 S N 0.360 116.388 115.700 0.548 0.000 2.607 419 S HA 0.808 5.278 4.470 0.000 0.000 0.273 419 S C -1.248 173.591 174.600 0.398 0.000 1.148 419 S CA -0.468 57.915 58.200 0.304 0.000 0.833 419 S CB 2.656 65.615 63.200 -0.401 0.000 1.130 419 S HN 0.878 nan 8.310 nan 0.000 0.470 420 T N 0.478 115.144 114.554 0.186 0.000 2.885 420 T HA 0.572 4.922 4.350 0.000 0.000 0.322 420 T C -1.927 172.593 174.700 -0.299 0.000 1.387 420 T CA -0.654 61.421 62.100 -0.042 0.000 1.041 420 T CB 1.273 70.168 68.868 0.045 0.000 1.287 420 T HN 0.947 nan 8.240 nan 0.000 0.491 421 I N 3.156 123.423 120.570 -0.506 0.000 2.378 421 I HA 0.597 4.767 4.170 0.000 0.000 0.291 421 I C -0.699 175.377 176.117 -0.068 0.000 0.992 421 I CA -0.403 60.721 61.300 -0.293 0.000 1.154 421 I CB 1.352 39.135 38.000 -0.361 0.000 1.315 421 I HN 0.693 nan 8.210 nan 0.000 0.448 422 Q N 5.252 125.057 119.800 0.009 0.000 2.413 422 Q HA 0.513 4.853 4.340 0.000 0.000 0.276 422 Q C -1.419 174.630 176.000 0.081 0.000 1.099 422 Q CA -0.978 54.852 55.803 0.045 0.000 0.814 422 Q CB 3.179 31.950 28.738 0.055 0.000 1.379 422 Q HN 0.456 nan 8.270 nan 0.000 0.436 423 V N 1.730 121.705 119.914 0.101 0.000 2.385 423 V HA 0.434 4.555 4.120 0.000 0.000 0.269 423 V C 0.127 176.374 176.094 0.254 0.000 1.043 423 V CA 0.183 62.580 62.300 0.162 0.000 0.906 423 V CB 1.093 33.024 31.823 0.180 0.000 0.995 423 V HN 0.870 nan 8.190 nan 0.000 0.467 424 T N 3.958 118.644 114.554 0.220 0.000 2.587 424 T HA 0.613 4.963 4.350 0.000 0.000 0.282 424 T C -2.166 172.702 174.700 0.281 0.000 1.018 424 T CA -0.546 61.718 62.100 0.272 0.000 1.120 424 T CB 1.383 70.395 68.868 0.240 0.000 1.538 424 T HN 0.641 nan 8.240 nan 0.000 0.480 425 W N 1.640 122.985 121.300 0.075 0.000 3.032 425 W HA 0.704 5.364 4.660 0.001 0.000 0.335 425 W C -1.414 175.167 176.519 0.103 0.000 1.154 425 W CA -0.550 56.820 57.345 0.041 0.000 1.204 425 W CB 1.334 30.779 29.460 -0.026 0.000 1.416 425 W HN 0.696 nan 8.180 nan 0.000 0.521 426 N N 2.901 121.205 118.700 -0.660 0.000 2.229 426 N HA 0.142 4.883 4.740 0.000 0.000 0.298 426 N C 0.092 174.770 175.510 -1.388 0.000 1.114 426 N CA -0.267 52.400 53.050 -0.638 0.000 0.776 426 N CB 2.230 40.514 38.487 -0.339 0.000 1.501 426 N HN 0.652 nan 8.380 nan 0.000 0.474 427 E N 0.776 120.475 120.200 -0.834 0.000 2.110 427 E HA -0.122 4.228 4.350 0.000 0.000 0.193 427 E C 0.256 176.617 176.600 -0.398 0.000 0.988 427 E CA 1.680 57.716 56.400 -0.606 0.000 0.804 427 E CB 0.203 29.865 29.700 -0.063 0.000 0.745 427 E HN 0.548 nan 8.360 nan 0.000 0.458 428 D N -0.516 119.699 120.400 -0.307 0.000 2.301 428 D HA 0.036 4.676 4.640 0.000 0.000 0.206 428 D C 1.007 177.183 176.300 -0.207 0.000 0.979 428 D CA 0.685 54.571 54.000 -0.190 0.000 0.874 428 D CB 0.221 40.948 40.800 -0.123 0.000 0.968 428 D HN 0.096 nan 8.370 nan 0.000 0.510 429 K N 0.026 120.254 120.400 -0.287 0.000 2.374 429 K HA 0.348 4.669 4.320 0.000 0.000 0.202 429 K C 1.062 177.507 176.600 -0.260 0.000 1.040 429 K CA 0.248 56.404 56.287 -0.218 0.000 1.085 429 K CB 1.917 34.322 32.500 -0.158 0.000 0.873 429 K HN 0.067 nan 8.250 nan 0.000 0.539 430 G N 2.596 111.117 108.800 -0.465 0.000 2.547 430 G HA2 -0.340 3.620 3.960 0.000 0.000 0.271 430 G HA3 -0.340 3.620 3.960 0.000 0.000 0.271 430 G C -0.656 174.051 174.900 -0.321 0.000 1.209 430 G CA -0.413 44.420 45.100 -0.444 0.000 0.959 430 G HN 0.292 nan 8.290 nan 0.000 0.563 431 R N 0.328 120.801 120.500 -0.045 0.000 2.484 431 R HA 0.388 4.728 4.340 0.000 0.000 0.293 431 R C 0.489 176.774 176.300 -0.024 0.000 1.023 431 R CA 0.703 56.818 56.100 0.024 0.000 1.037 431 R CB 0.495 30.808 30.300 0.022 0.000 0.951 431 R HN 1.208 nan 8.270 nan 0.000 0.418 432 V N 0.659 120.580 119.914 0.012 0.000 3.078 432 V HA 0.584 4.704 4.120 0.000 0.000 0.311 432 V C -0.167 175.947 176.094 0.033 0.000 1.138 432 V CA -1.204 61.096 62.300 0.000 0.000 1.007 432 V CB 2.089 33.897 31.823 -0.026 0.000 1.045 432 V HN 0.544 nan 8.190 nan 0.000 0.432 433 I N 2.267 122.835 120.570 -0.003 0.000 2.385 433 I HA 0.666 4.836 4.170 0.000 0.000 0.294 433 I C -0.437 175.684 176.117 0.007 0.000 0.988 433 I CA 0.321 61.615 61.300 -0.010 0.000 1.265 433 I CB 1.511 39.430 38.000 -0.135 0.000 1.388 433 I HN 0.835 nan 8.210 nan 0.000 0.480 434 D N 5.294 125.720 120.400 0.045 0.000 2.579 434 D HA 0.540 5.181 4.640 0.000 0.000 0.257 434 D C -1.392 174.959 176.300 0.085 0.000 1.176 434 D CA -0.357 53.683 54.000 0.067 0.000 0.914 434 D CB 2.237 43.085 40.800 0.079 0.000 1.431 434 D HN 0.067 nan 8.370 nan 0.000 0.454 435 I N 1.667 122.311 120.570 0.123 0.000 2.465 435 I HA 0.436 4.606 4.170 0.000 0.000 0.291 435 I C -0.512 175.731 176.117 0.210 0.000 1.014 435 I CA -0.750 60.653 61.300 0.172 0.000 1.093 435 I CB 1.408 39.564 38.000 0.261 0.000 1.267 435 I HN 0.191 nan 8.210 nan 0.000 0.431 436 V N 5.013 125.078 119.914 0.251 0.000 2.876 436 V HA 0.734 4.854 4.120 0.000 0.000 0.312 436 V C -0.240 176.091 176.094 0.395 0.000 1.085 436 V CA -0.600 61.899 62.300 0.331 0.000 0.945 436 V CB 2.326 34.389 31.823 0.400 0.000 1.017 436 V HN 0.999 nan 8.190 nan 0.000 0.428 437 C N 0.957 120.391 119.300 0.224 0.000 3.288 437 C HA 0.886 5.347 4.460 0.000 0.000 0.318 437 C C -0.697 173.939 174.990 -0.591 0.000 1.356 437 C CA -1.048 57.920 59.018 -0.085 0.000 1.359 437 C CB 0.827 28.681 27.740 0.190 0.000 1.688 437 C HN 1.146 nan 8.230 nan 0.000 0.467 438 C N 2.326 121.008 119.300 -1.030 0.000 2.481 438 C HA 0.765 5.225 4.460 0.000 0.000 0.324 438 C C -1.334 173.273 174.990 -0.639 0.000 1.170 438 C CA 0.210 58.550 59.018 -1.131 0.000 1.361 438 C CB 0.680 27.351 27.740 -1.781 0.000 1.977 438 C HN 1.034 nan 8.230 nan 0.000 0.459 439 D N 4.737 124.907 120.400 -0.384 0.000 2.461 439 D HA 0.269 4.909 4.640 0.000 0.000 0.240 439 D C 0.092 176.356 176.300 -0.061 0.000 1.094 439 D CA 0.178 54.121 54.000 -0.094 0.000 0.868 439 D CB 0.280 41.105 40.800 0.043 0.000 1.062 439 D HN 0.641 nan 8.370 nan 0.000 0.530 440 N N 3.785 122.454 118.700 -0.052 0.000 2.699 440 N HA -0.288 4.452 4.740 0.000 0.000 0.256 440 N C 0.174 175.696 175.510 0.020 0.000 0.993 440 N CA 0.694 53.712 53.050 -0.053 0.000 0.759 440 N CB -1.135 37.284 38.487 -0.113 0.000 0.906 440 N HN 0.645 nan 8.380 nan 0.000 0.541 441 F N -2.039 117.706 119.950 -0.342 0.000 2.794 441 F HA -0.320 4.208 4.527 0.001 0.000 0.335 441 F C 0.410 175.942 175.800 -0.446 0.000 0.653 441 F CA 1.284 59.022 58.000 -0.437 0.000 1.266 441 F CB -1.528 37.395 39.000 -0.128 0.000 1.666 441 F HN 0.570 nan 8.300 nan 0.000 0.314 442 H N 1.223 120.021 119.070 -0.453 0.000 2.652 442 H HA 0.525 5.081 4.556 0.000 0.000 0.298 442 H C -0.534 174.494 175.328 -0.499 0.000 1.076 442 H CA -0.328 55.503 56.048 -0.362 0.000 1.360 442 H CB 0.086 29.759 29.762 -0.148 0.000 1.421 442 H HN 0.029 nan 8.280 nan 0.000 0.464 443 F N 3.646 123.212 119.950 -0.640 0.000 2.399 443 F HA 0.314 4.841 4.527 0.000 0.000 0.334 443 F C 0.485 175.977 175.800 -0.512 0.000 1.097 443 F CA -0.259 57.444 58.000 -0.495 0.000 1.076 443 F CB 1.285 40.087 39.000 -0.329 0.000 1.162 443 F HN 0.620 nan 8.300 nan 0.000 0.495 447 L N 0.328 121.589 121.223 0.064 0.000 2.418 447 L HA 0.075 4.415 4.340 0.000 0.000 0.218 447 L C 1.255 178.145 176.870 0.034 0.000 1.125 447 L CA 0.786 55.658 54.840 0.053 0.000 0.835 447 L CB -0.430 41.669 42.059 0.066 0.000 0.953 447 L HN 0.066 nan 8.230 nan 0.000 0.454 448 K N -0.079 120.340 120.400 0.031 0.000 1.699 448 K HA -0.370 3.950 4.320 0.000 0.000 0.127 448 K C 1.537 178.140 176.600 0.006 0.000 1.157 448 K CA 2.067 58.362 56.287 0.014 0.000 0.341 448 K CB -1.442 31.063 32.500 0.009 0.000 0.645 448 K HN 0.336 nan 8.250 nan 0.000 0.848 449 S N 1.135 116.834 115.700 -0.001 0.000 2.489 449 S HA -0.003 4.467 4.470 0.000 0.000 0.228 449 S C 0.892 175.490 174.600 -0.004 0.000 0.995 449 S CA 0.864 59.058 58.200 -0.010 0.000 0.934 449 S CB -0.109 63.083 63.200 -0.013 0.000 0.771 449 S HN 0.372 nan 8.310 nan 0.000 0.522 450 N N 3.273 121.978 118.700 0.009 0.000 2.542 450 N HA 0.124 4.864 4.740 0.000 0.000 0.234 450 N C 0.452 175.975 175.510 0.022 0.000 1.257 450 N CA 0.213 53.273 53.050 0.017 0.000 0.883 450 N CB 0.151 38.654 38.487 0.026 0.000 1.197 450 N HN 0.618 nan 8.380 nan 0.000 0.488 451 V N -1.396 118.524 119.914 0.010 0.000 3.096 451 V HA 0.221 4.341 4.120 0.000 0.000 0.306 451 V C 0.650 176.741 176.094 -0.005 0.000 1.088 451 V CA -0.541 61.762 62.300 0.005 0.000 1.129 451 V CB 0.539 32.360 31.823 -0.004 0.000 1.014 451 V HN -0.001 nan 8.190 nan 0.000 0.486 452 I N 3.919 124.471 120.570 -0.029 0.000 2.330 452 I HA 0.439 4.609 4.170 0.000 0.000 0.289 452 I C -2.320 173.788 176.117 -0.015 0.000 1.001 452 I CA -1.949 59.326 61.300 -0.042 0.000 1.193 452 I CB 1.484 39.370 38.000 -0.191 0.000 1.345 452 I HN 0.535 nan 8.210 nan 0.000 0.461 453 P HA 0.223 nan 4.420 nan 0.000 0.271 453 P C -0.645 176.676 177.300 0.036 0.000 1.216 453 P CA -0.012 63.091 63.100 0.005 0.000 0.776 453 P CB 0.573 32.273 31.700 -0.001 0.000 0.881 454 I N 4.678 125.217 120.570 -0.051 0.000 2.339 454 I HA 0.291 4.461 4.170 0.000 0.000 0.290 454 I C -2.054 173.909 176.117 -0.256 0.000 0.994 454 I CA -2.628 58.539 61.300 -0.222 0.000 1.191 454 I CB 1.383 39.284 38.000 -0.165 0.000 1.343 454 I HN 0.154 nan 8.210 nan 0.000 0.458 455 P HA 0.056 nan 4.420 nan 0.000 0.266 455 P C 0.294 177.476 177.300 -0.196 0.000 1.195 455 P CA -0.189 62.776 63.100 -0.225 0.000 0.768 455 P CB 0.604 32.167 31.700 -0.227 0.000 0.838 456 K N 1.651 121.981 120.400 -0.117 0.000 2.211 456 K HA -0.152 4.168 4.320 0.000 0.000 0.204 456 K C 0.924 177.471 176.600 -0.088 0.000 1.047 456 K CA 1.590 57.823 56.287 -0.090 0.000 0.935 456 K CB -0.229 32.237 32.500 -0.056 0.000 0.728 456 K HN 0.623 nan 8.250 nan 0.000 0.452 457 D N -0.003 120.344 120.400 -0.089 0.000 2.339 457 D HA -0.025 4.615 4.640 0.000 0.000 0.217 457 D C 0.254 176.515 176.300 -0.066 0.000 1.050 457 D CA -0.055 53.908 54.000 -0.061 0.000 0.856 457 D CB -0.056 40.722 40.800 -0.037 0.000 0.922 457 D HN -0.211 nan 8.370 nan 0.000 0.518 458 V N 1.467 121.305 119.914 -0.126 0.000 2.455 458 V HA 0.062 4.182 4.120 0.000 0.000 0.273 458 V C 1.493 177.546 176.094 -0.068 0.000 1.045 458 V CA -0.178 62.057 62.300 -0.107 0.000 0.976 458 V CB 1.246 32.902 31.823 -0.278 0.000 0.993 458 V HN 0.135 nan 8.190 nan 0.000 0.475 459 E N 3.896 124.099 120.200 0.004 0.000 2.057 459 E HA 0.013 4.364 4.350 0.000 0.000 0.190 459 E C -0.371 176.126 176.600 -0.171 0.000 0.969 459 E CA 0.430 56.798 56.400 -0.053 0.000 0.812 459 E CB 0.265 30.005 29.700 0.066 0.000 0.777 459 E HN 0.671 nan 8.360 nan 0.000 0.455 460 Y N 0.356 120.661 120.300 0.009 0.000 2.328 460 Y HA 0.333 4.883 4.550 0.000 0.000 0.337 460 Y C -0.645 175.258 175.900 0.006 0.000 0.966 460 Y CA -0.882 57.189 58.100 -0.047 0.000 1.136 460 Y CB 1.204 39.605 38.460 -0.099 0.000 1.170 460 Y HN 0.004 nan 8.280 nan 0.000 0.470 461 I N 4.196 124.835 120.570 0.116 0.000 2.342 461 I HA 0.139 4.309 4.170 0.000 0.000 0.291 461 I C 0.114 176.324 176.117 0.155 0.000 1.010 461 I CA -0.317 61.136 61.300 0.254 0.000 1.308 461 I CB 0.277 38.435 38.000 0.265 0.000 1.400 461 I HN 0.479 nan 8.210 nan 0.000 0.488 462 H N 7.137 126.344 119.070 0.228 0.000 2.580 462 H HA 0.516 5.072 4.556 0.001 0.000 0.322 462 H C -0.631 174.941 175.328 0.406 0.000 1.082 462 H CA -0.403 55.786 56.048 0.236 0.000 1.383 462 H CB 1.143 30.889 29.762 -0.025 0.000 1.450 462 H HN 0.360 nan 8.280 nan 0.000 0.505 463 L N 3.082 124.673 121.223 0.613 0.000 2.386 463 L HA 0.458 4.798 4.340 0.000 0.000 0.271 463 L C -0.184 177.019 176.870 0.556 0.000 0.993 463 L CA -0.600 54.593 54.840 0.588 0.000 0.819 463 L CB 2.329 44.621 42.059 0.388 0.000 1.294 463 L HN 0.428 nan 8.230 nan 0.000 0.414 464 K N 1.902 122.577 120.400 0.459 0.000 2.469 464 K HA 0.722 5.042 4.320 0.000 0.000 0.254 464 K C -1.998 174.743 176.600 0.236 0.000 0.939 464 K CA -0.596 55.780 56.287 0.147 0.000 0.812 464 K CB 3.122 35.361 32.500 -0.435 0.000 1.301 464 K HN 0.326 nan 8.250 nan 0.000 0.433 465 V N 3.122 123.114 119.914 0.130 0.000 2.604 465 V HA 0.429 4.549 4.120 0.000 0.000 0.305 465 V C -1.480 174.511 176.094 -0.172 0.000 1.043 465 V CA -0.416 61.880 62.300 -0.005 0.000 0.888 465 V CB 1.793 33.596 31.823 -0.034 0.000 0.995 465 V HN 0.872 nan 8.190 nan 0.000 0.429 466 E N 5.131 125.206 120.200 -0.209 0.000 2.114 466 E HA 0.451 4.802 4.350 0.000 0.000 0.266 466 E C -1.140 175.259 176.600 -0.335 0.000 0.896 466 E CA -0.526 55.707 56.400 -0.278 0.000 0.750 466 E CB 2.131 31.711 29.700 -0.201 0.000 1.121 466 E HN 0.502 nan 8.360 nan 0.000 0.413 467 V N 4.468 123.995 119.914 -0.646 0.000 2.383 467 V HA 0.257 4.378 4.120 0.000 0.000 0.275 467 V C 0.251 176.088 176.094 -0.429 0.000 1.036 467 V CA -0.570 61.300 62.300 -0.717 0.000 0.889 467 V CB 0.761 31.563 31.823 -1.701 0.000 0.985 467 V HN 0.582 nan 8.190 nan 0.000 0.459 468 R N 4.256 124.650 120.500 -0.177 0.000 2.748 468 R HA 0.502 4.842 4.340 0.000 0.000 0.283 468 R C 0.306 176.606 176.300 0.001 0.000 1.507 468 R CA -0.294 55.755 56.100 -0.084 0.000 1.666 468 R CB 0.636 30.893 30.300 -0.072 0.000 1.237 468 R HN 0.626 nan 8.270 nan 0.000 0.633 469 V N 0.546 120.497 119.914 0.061 0.000 0.683 469 V HA -0.473 3.648 4.120 0.000 0.000 0.092 469 V C 2.074 178.245 176.094 0.128 0.000 0.907 469 V CA 2.266 64.634 62.300 0.112 0.000 3.123 469 V CB -0.851 30.984 31.823 0.021 0.000 0.264 469 V HN 0.613 nan 8.190 nan 0.000 0.215 470 E N 2.565 122.800 120.200 0.058 0.000 2.358 470 E HA 0.017 4.368 4.350 0.000 0.000 0.195 470 E C 0.808 177.455 176.600 0.078 0.000 1.010 470 E CA 1.498 57.933 56.400 0.059 0.000 0.856 470 E CB -0.224 29.478 29.700 0.003 0.000 0.795 470 E HN 1.074 nan 8.360 nan 0.000 0.504 471 T N -1.286 113.311 114.554 0.073 0.000 2.887 471 T HA 0.607 4.957 4.350 0.000 0.000 0.292 471 T C -0.649 174.128 174.700 0.128 0.000 1.087 471 T CA -0.941 61.190 62.100 0.051 0.000 1.009 471 T CB 1.571 70.413 68.868 -0.044 0.000 1.203 471 T HN 0.261 nan 8.240 nan 0.000 0.518 472 Y N -1.549 118.761 120.300 0.017 0.000 2.638 472 Y HA 0.807 5.357 4.550 0.000 0.000 0.335 472 Y C -1.131 174.751 175.900 -0.030 0.000 1.155 472 Y CA -1.175 56.878 58.100 -0.078 0.000 1.046 472 Y CB 1.682 40.057 38.460 -0.142 0.000 1.303 472 Y HN 0.998 nan 8.280 nan 0.000 0.460 473 Q N 1.357 121.162 119.800 0.009 0.000 2.391 473 Q HA 0.467 4.808 4.340 0.000 0.000 0.279 473 Q C -2.276 173.709 176.000 -0.026 0.000 1.028 473 Q CA -0.789 55.017 55.803 0.005 0.000 0.836 473 Q CB 2.409 31.158 28.738 0.018 0.000 1.414 473 Q HN 0.796 nan 8.270 nan 0.000 0.397 474 Y N 0.198 120.666 120.300 0.281 0.000 2.419 474 Y HA 0.637 5.187 4.550 0.000 0.000 0.328 474 Y C 0.133 176.175 175.900 0.237 0.000 1.162 474 Y CA -0.270 57.986 58.100 0.261 0.000 1.174 474 Y CB 2.364 41.012 38.460 0.313 0.000 1.228 474 Y HN 0.482 nan 8.280 nan 0.000 0.473 475 S N 0.739 116.697 115.700 0.430 0.000 2.627 475 S HA 0.649 5.119 4.470 0.000 0.000 0.283 475 S C -1.727 173.236 174.600 0.605 0.000 1.127 475 S CA -0.830 57.610 58.200 0.400 0.000 0.863 475 S CB 1.512 64.854 63.200 0.237 0.000 1.121 475 S HN 0.540 nan 8.310 nan 0.000 0.479 476 Y N -0.896 119.657 120.300 0.420 0.000 2.605 476 Y HA 0.888 5.438 4.550 0.001 0.000 0.343 476 Y C -0.500 175.380 175.900 -0.034 0.000 1.036 476 Y CA -1.113 57.168 58.100 0.302 0.000 1.065 476 Y CB 1.271 39.786 38.460 0.091 0.000 1.288 476 Y HN 0.556 nan 8.280 nan 0.000 0.481 477 S N 0.755 116.231 115.700 -0.373 0.000 2.533 477 S HA 0.523 4.993 4.470 0.000 0.000 0.271 477 S C -1.162 173.297 174.600 -0.234 0.000 1.143 477 S CA -0.632 57.113 58.200 -0.758 0.000 0.891 477 S CB 0.479 62.718 63.200 -1.601 0.000 1.105 477 S HN 0.579 nan 8.310 nan 0.000 0.468 478 F N 2.244 122.169 119.950 -0.041 0.000 2.776 478 F HA 0.247 4.774 4.527 0.000 0.000 0.300 478 F C 1.618 177.439 175.800 0.036 0.000 1.116 478 F CA -0.002 58.048 58.000 0.084 0.000 1.375 478 F CB 0.111 39.170 39.000 0.099 0.000 1.109 478 F HN 0.712 nan 8.300 nan 0.000 0.585 479 D N -2.511 117.881 120.400 -0.013 0.000 2.520 479 D HA 0.206 4.847 4.640 0.000 0.000 0.223 479 D C 1.672 177.774 176.300 -0.331 0.000 1.186 479 D CA 0.599 54.554 54.000 -0.074 0.000 0.821 479 D CB -0.124 40.647 40.800 -0.049 0.000 1.072 479 D HN 0.147 nan 8.370 nan 0.000 0.518 480 G N 0.663 108.970 108.800 -0.823 0.000 2.153 480 G HA2 -0.308 3.652 3.960 0.000 0.000 0.252 480 G HA3 -0.308 3.652 3.960 0.000 0.000 0.252 480 G C 0.688 175.287 174.900 -0.501 0.000 0.994 480 G CA 0.863 45.291 45.100 -1.120 0.000 0.698 480 G HN 0.466 nan 8.290 nan 0.000 0.521 481 I N -1.001 119.294 120.570 -0.458 0.000 4.193 481 I HA 0.205 4.375 4.170 0.000 0.000 0.287 481 I C 0.410 176.423 176.117 -0.172 0.000 1.175 481 I CA -0.187 61.002 61.300 -0.185 0.000 1.320 481 I CB 0.251 38.183 38.000 -0.112 0.000 1.523 481 I HN 0.028 nan 8.210 nan 0.000 0.450 482 N N 0.835 119.353 118.700 -0.304 0.000 2.408 482 N HA 0.260 5.001 4.740 0.000 0.000 0.280 482 N C -1.751 173.512 175.510 -0.413 0.000 1.002 482 N CA -0.174 52.749 53.050 -0.212 0.000 0.907 482 N CB 1.283 39.690 38.487 -0.134 0.000 1.161 482 N HN 0.029 nan 8.380 nan 0.000 0.488 483 W N 0.538 121.734 121.300 -0.173 0.000 2.573 483 W HA 0.391 5.051 4.660 0.000 0.000 0.326 483 W C 0.050 176.388 176.519 -0.302 0.000 1.049 483 W CA -0.500 56.700 57.345 -0.242 0.000 1.220 483 W CB 1.426 30.805 29.460 -0.135 0.000 1.373 483 W HN 0.207 nan 8.180 nan 0.000 0.507 484 S N 2.346 117.860 115.700 -0.311 0.000 2.454 484 S HA 0.394 4.864 4.470 0.000 0.000 0.306 484 S C -0.299 174.239 174.600 -0.104 0.000 1.100 484 S CA -0.982 57.035 58.200 -0.306 0.000 1.087 484 S CB 0.943 63.791 63.200 -0.586 0.000 1.019 484 S HN 0.276 nan 8.310 nan 0.000 0.480 485 K N 1.698 122.119 120.400 0.035 0.000 2.326 485 K HA 0.330 4.650 4.320 0.000 0.000 0.275 485 K C -0.674 176.041 176.600 0.193 0.000 1.018 485 K CA -0.261 56.097 56.287 0.118 0.000 0.962 485 K CB 0.562 33.109 32.500 0.077 0.000 0.953 485 K HN 0.308 nan 8.250 nan 0.000 0.475 486 V N 5.312 125.385 119.914 0.265 0.000 2.407 486 V HA 0.185 4.305 4.120 0.000 0.000 0.278 486 V C -1.946 174.264 176.094 0.192 0.000 1.037 486 V CA -1.731 60.732 62.300 0.272 0.000 0.900 486 V CB 1.278 33.307 31.823 0.343 0.000 0.983 486 V HN 0.741 nan 8.190 nan 0.000 0.459 487 P HA 0.370 nan 4.420 nan 0.000 0.237 487 P C -0.608 176.711 177.300 0.031 0.000 1.788 487 P CA 0.112 63.252 63.100 0.067 0.000 1.061 487 P CB 0.381 32.111 31.700 0.050 0.000 1.967 488 A N 4.281 127.118 122.820 0.027 0.000 2.530 488 A HA 0.535 4.855 4.320 0.000 0.000 0.279 488 A C -0.588 176.838 177.584 -0.263 0.000 1.109 488 A CA -0.557 51.402 52.037 -0.130 0.000 0.763 488 A CB 0.974 19.976 19.000 0.003 0.000 1.257 488 A HN 0.159 nan 8.150 nan 0.000 0.424 489 I N 2.436 122.765 120.570 -0.402 0.000 2.336 489 I HA 0.459 4.629 4.170 0.000 0.000 0.292 489 I C -0.754 174.966 176.117 -0.662 0.000 0.991 489 I CA -0.256 60.823 61.300 -0.369 0.000 1.227 489 I CB 0.678 38.542 38.000 -0.227 0.000 1.366 489 I HN 0.499 nan 8.210 nan 0.000 0.466 490 F N 3.384 123.053 119.950 -0.467 0.000 2.458 490 F HA 0.378 4.905 4.527 0.000 0.000 0.330 490 F C 0.832 176.337 175.800 -0.493 0.000 1.082 490 F CA -0.740 56.896 58.000 -0.607 0.000 0.995 490 F CB 1.181 39.512 39.000 -1.115 0.000 1.170 490 F HN 0.387 nan 8.300 nan 0.000 0.478 491 E N 0.650 120.781 120.200 -0.115 0.000 2.200 491 E HA 0.188 4.538 4.350 0.000 0.000 0.283 491 E C 0.198 176.868 176.600 0.117 0.000 1.015 491 E CA -0.223 56.140 56.400 -0.062 0.000 0.819 491 E CB 1.279 30.877 29.700 -0.170 0.000 1.081 491 E HN 0.590 nan 8.360 nan 0.000 0.397 492 S N 2.953 118.812 115.700 0.264 0.000 2.423 492 S HA -0.167 4.303 4.470 0.000 0.000 0.231 492 S C 1.799 176.485 174.600 0.144 0.000 1.014 492 S CA 0.929 59.390 58.200 0.434 0.000 0.965 492 S CB -0.123 63.410 63.200 0.554 0.000 0.785 492 S HN 0.535 nan 8.310 nan 0.000 0.495 493 R N 1.796 122.273 120.500 -0.040 0.000 2.189 493 R HA 0.064 4.404 4.340 0.000 0.000 0.223 493 R C 1.484 177.571 176.300 -0.356 0.000 1.092 493 R CA 1.062 57.039 56.100 -0.204 0.000 0.989 493 R CB -0.355 29.594 30.300 -0.586 0.000 0.876 493 R HN 0.239 nan 8.270 nan 0.000 0.457 494 K N 0.918 121.041 120.400 -0.461 0.000 2.439 494 K HA 0.062 4.382 4.320 0.000 0.000 0.197 494 K C 0.714 177.208 176.600 -0.176 0.000 1.041 494 K CA 0.580 56.455 56.287 -0.687 0.000 0.970 494 K CB 0.146 32.229 32.500 -0.695 0.000 0.773 494 K HN 0.276 nan 8.250 nan 0.000 0.479 495 L N 1.766 122.944 121.223 -0.074 0.000 3.084 495 L HA 0.117 4.457 4.340 0.000 0.000 0.238 495 L C 0.028 176.901 176.870 0.005 0.000 1.327 495 L CA -0.522 54.300 54.840 -0.029 0.000 1.094 495 L CB 0.218 42.213 42.059 -0.106 0.000 1.477 495 L HN -0.000 nan 8.230 nan 0.000 0.514 496 S N -3.890 111.781 115.700 -0.047 0.000 2.600 496 S HA 0.367 4.838 4.470 0.000 0.000 0.300 496 S C 0.423 174.982 174.600 -0.068 0.000 1.087 496 S CA -0.816 57.431 58.200 0.078 0.000 0.965 496 S CB 2.171 65.509 63.200 0.230 0.000 1.089 496 S HN 0.101 nan 8.310 nan 0.000 0.496 497 D N 1.394 121.881 120.400 0.146 0.000 2.158 497 D HA -0.109 4.532 4.640 0.000 0.000 0.197 497 D C 0.873 177.214 176.300 0.067 0.000 0.995 497 D CA 1.880 55.978 54.000 0.163 0.000 0.846 497 D CB -0.409 40.562 40.800 0.284 0.000 0.941 497 D HN 0.774 nan 8.370 nan 0.000 0.456 498 D N -1.530 118.943 120.400 0.122 0.000 2.289 498 D HA -0.076 4.565 4.640 0.000 0.000 0.207 498 D C 1.507 177.886 176.300 0.131 0.000 0.966 498 D CA 0.323 54.364 54.000 0.068 0.000 0.868 498 D CB -0.026 40.813 40.800 0.066 0.000 0.943 498 D HN 0.252 nan 8.370 nan 0.000 0.514 499 Y N 1.412 121.775 120.300 0.105 0.000 2.389 499 Y HA 0.098 4.649 4.550 0.001 0.000 0.292 499 Y C 0.779 176.608 175.900 -0.118 0.000 1.117 499 Y CA -0.052 58.090 58.100 0.069 0.000 1.195 499 Y CB 0.137 38.591 38.460 -0.009 0.000 1.076 499 Y HN -0.150 nan 8.280 nan 0.000 0.548 500 V N 2.416 122.187 119.914 -0.239 0.000 2.740 500 V HA 0.139 4.259 4.120 0.000 0.000 0.303 500 V C -0.079 175.822 176.094 -0.322 0.000 1.054 500 V CA -0.800 61.295 62.300 -0.340 0.000 1.106 500 V CB 0.486 32.025 31.823 -0.473 0.000 0.957 500 V HN 0.449 nan 8.190 nan 0.000 0.486 501 Q N 3.485 123.117 119.800 -0.280 0.000 2.256 501 Q HA 0.720 5.060 4.340 0.000 0.000 0.232 501 Q C 0.208 176.125 176.000 -0.138 0.000 0.965 501 Q CA -0.110 55.562 55.803 -0.219 0.000 0.908 501 Q CB 1.358 29.982 28.738 -0.190 0.000 1.209 501 Q HN 2.063 nan 8.270 nan 0.000 0.489 502 G N -0.619 108.121 108.800 -0.100 0.000 2.497 502 G HA2 -0.039 3.922 3.960 0.000 0.000 0.686 502 G HA3 -0.039 3.922 3.960 0.000 0.000 0.686 502 G C 0.287 175.208 174.900 0.034 0.000 1.288 502 G CA -0.364 44.716 45.100 -0.032 0.000 0.899 502 G HN 0.881 nan 8.290 nan 0.000 0.608 503 G N -0.426 108.424 108.800 0.082 0.000 2.471 503 G HA2 0.451 4.411 3.960 0.000 0.000 0.219 503 G HA3 0.451 4.411 3.960 0.000 0.000 0.219 503 G C 1.034 175.969 174.900 0.058 0.000 1.125 503 G CA 1.389 46.594 45.100 0.174 0.000 0.775 503 G HN 1.757 nan 8.290 nan 0.000 0.548 504 G N 0.106 108.835 108.800 -0.117 0.000 2.415 504 G HA2 0.491 4.452 3.960 0.000 0.000 0.317 504 G HA3 0.491 4.452 3.960 0.000 0.000 0.317 504 G C -0.534 173.946 174.900 -0.700 0.000 1.152 504 G CA -0.811 43.918 45.100 -0.618 0.000 0.956 504 G HN 0.363 nan 8.290 nan 0.000 0.458 505 F N 0.672 119.727 119.950 -1.491 0.000 2.576 505 F HA 0.503 5.030 4.527 0.000 0.000 0.365 505 F C -0.797 174.736 175.800 -0.444 0.000 1.506 505 F CA -2.057 55.546 58.000 -0.661 0.000 1.113 505 F CB 0.248 38.971 39.000 -0.461 0.000 1.293 505 F HN 0.190 nan 8.300 nan 0.000 0.540 506 F N 0.324 120.009 119.950 -0.442 0.000 2.724 506 F HA 0.266 4.793 4.527 0.000 0.000 0.310 506 F C 1.488 176.783 175.800 -0.842 0.000 1.107 506 F CA -0.377 57.119 58.000 -0.840 0.000 1.218 506 F CB -0.224 37.851 39.000 -1.541 0.000 1.042 506 F HN 0.280 nan 8.300 nan 0.000 0.540 507 T N -2.438 111.799 114.554 -0.528 0.000 2.818 507 T HA 0.807 5.157 4.350 0.000 0.000 0.177 507 T C 0.845 175.094 174.700 -0.752 0.000 0.760 507 T CA 0.192 61.643 62.100 -1.082 0.000 1.490 507 T CB 0.390 68.569 68.868 -1.148 0.000 2.555 507 T HN 0.212 nan 8.240 nan 0.000 0.410 508 G N 0.083 108.406 108.800 -0.794 0.000 2.336 508 G HA2 0.534 4.494 3.960 0.000 0.000 0.300 508 G HA3 0.534 4.494 3.960 0.000 0.000 0.300 508 G C -1.194 173.557 174.900 -0.247 0.000 1.375 508 G CA -0.522 44.429 45.100 -0.248 0.000 0.885 508 G HN 0.900 nan 8.290 nan 0.000 0.599 509 A N -0.477 122.229 122.820 -0.189 0.000 2.440 509 A HA 0.737 5.057 4.320 0.000 0.000 0.251 509 A C -0.748 176.672 177.584 -0.274 0.000 1.089 509 A CA 0.337 52.119 52.037 -0.426 0.000 0.779 509 A CB -0.029 18.101 19.000 -1.451 0.000 1.022 509 A HN 0.922 nan 8.150 nan 0.000 0.492 510 F N 0.508 120.387 119.950 -0.119 0.000 2.598 510 F HA 0.641 5.168 4.527 0.000 0.000 0.327 510 F C 0.178 176.293 175.800 0.525 0.000 1.057 510 F CA -0.702 57.380 58.000 0.136 0.000 0.957 510 F CB 2.255 41.231 39.000 -0.040 0.000 1.278 510 F HN 0.430 nan 8.300 nan 0.000 0.484 511 V N 1.072 121.396 119.914 0.684 0.000 2.709 511 V HA 0.972 5.092 4.120 0.000 0.000 0.308 511 V C -0.647 175.801 176.094 0.590 0.000 1.062 511 V CA 0.143 62.867 62.300 0.706 0.000 0.901 511 V CB 1.284 33.519 31.823 0.686 0.000 1.003 511 V HN 0.962 nan 8.190 nan 0.000 0.425 512 G N 5.239 114.415 108.800 0.628 0.000 2.650 512 G HA2 0.629 4.589 3.960 0.000 0.000 0.310 512 G HA3 0.629 4.589 3.960 0.000 0.000 0.310 512 G C -1.433 173.745 174.900 0.463 0.000 1.270 512 G CA -0.159 45.188 45.100 0.413 0.000 0.810 512 G HN 1.427 nan 8.290 nan 0.000 0.493 513 I N -0.948 119.732 120.570 0.184 0.000 2.647 513 I HA 0.751 4.921 4.170 0.000 0.000 0.295 513 I C -1.244 174.811 176.117 -0.105 0.000 1.078 513 I CA -1.117 60.136 61.300 -0.079 0.000 1.048 513 I CB 2.516 40.136 38.000 -0.633 0.000 1.239 513 I HN 0.655 nan 8.210 nan 0.000 0.421 514 N N 4.490 123.124 118.700 -0.110 0.000 2.525 514 N HA 0.504 5.245 4.740 0.000 0.000 0.270 514 N C -1.933 173.548 175.510 -0.050 0.000 1.321 514 N CA -0.594 52.392 53.050 -0.107 0.000 0.797 514 N CB 2.237 40.516 38.487 -0.348 0.000 1.529 514 N HN 0.852 nan 8.380 nan 0.000 0.491 515 C N 1.483 120.728 119.300 -0.091 0.000 2.446 515 C HA 0.667 5.127 4.460 0.000 0.000 0.329 515 C C -0.811 174.113 174.990 -0.109 0.000 1.166 515 C CA -0.612 58.316 59.018 -0.152 0.000 1.341 515 C CB -0.910 26.747 27.740 -0.138 0.000 1.970 515 C HN 0.656 nan 8.230 nan 0.000 0.452 516 I N 5.021 125.530 120.570 -0.102 0.000 2.377 516 I HA 0.409 4.579 4.170 0.000 0.000 0.293 516 I C -0.688 175.452 176.117 0.040 0.000 0.987 516 I CA 0.199 61.475 61.300 -0.040 0.000 1.185 516 I CB 1.535 39.503 38.000 -0.053 0.000 1.341 516 I HN 0.565 nan 8.210 nan 0.000 0.455 517 D N 6.799 127.223 120.400 0.040 0.000 2.358 517 D HA 0.266 4.906 4.640 0.000 0.000 0.253 517 D C 0.675 176.982 176.300 0.012 0.000 1.288 517 D CA -0.392 53.638 54.000 0.051 0.000 0.950 517 D CB 1.146 41.989 40.800 0.071 0.000 1.197 517 D HN 0.232 nan 8.370 nan 0.000 0.550 518 I N 2.087 122.659 120.570 0.003 0.000 2.493 518 I HA -0.170 4.000 4.170 0.000 0.000 0.254 518 I C 2.395 178.496 176.117 -0.028 0.000 1.160 518 I CA 1.128 62.423 61.300 -0.007 0.000 1.445 518 I CB -1.422 36.584 38.000 0.009 0.000 1.086 518 I HN 0.485 nan 8.210 nan 0.000 0.433 519 T N -1.404 113.120 114.554 -0.050 0.000 2.962 519 T HA 0.019 4.370 4.350 0.000 0.000 0.270 519 T C 1.706 176.374 174.700 -0.054 0.000 1.088 519 T CA 1.197 63.254 62.100 -0.071 0.000 1.127 519 T CB -0.276 68.527 68.868 -0.109 0.000 0.883 519 T HN 0.501 nan 8.240 nan 0.000 0.493 520 G N 1.335 110.112 108.800 -0.039 0.000 2.176 520 G HA2 -0.252 3.708 3.960 0.000 0.000 0.232 520 G HA3 -0.252 3.708 3.960 0.000 0.000 0.232 520 G C 0.751 175.630 174.900 -0.035 0.000 0.986 520 G CA 0.169 45.248 45.100 -0.035 0.000 0.643 520 G HN 0.506 nan 8.290 nan 0.000 0.522 521 N N 1.465 120.142 118.700 -0.038 0.000 2.461 521 N HA 0.022 4.762 4.740 0.000 0.000 0.188 521 N C 1.036 176.545 175.510 -0.002 0.000 1.134 521 N CA 0.712 53.741 53.050 -0.036 0.000 0.878 521 N CB -0.300 38.151 38.487 -0.061 0.000 0.972 521 N HN 0.511 nan 8.380 nan 0.000 0.456 522 N N 0.720 119.435 118.700 0.024 0.000 2.740 522 N HA -0.210 4.530 4.740 0.000 0.000 0.248 522 N C -0.192 175.408 175.510 0.149 0.000 1.062 522 N CA 0.619 53.717 53.050 0.081 0.000 0.704 522 N CB -1.364 37.148 38.487 0.042 0.000 0.968 522 N HN 0.469 nan 8.380 nan 0.000 0.547 523 K N 1.518 121.991 120.400 0.121 0.000 2.484 523 K HA 0.050 4.370 4.320 0.000 0.000 0.280 523 K C -2.132 174.616 176.600 0.246 0.000 1.013 523 K CA -0.627 55.749 56.287 0.149 0.000 1.029 523 K CB 0.644 33.196 32.500 0.088 0.000 0.902 523 K HN 0.014 nan 8.250 nan 0.000 0.481 524 P HA 0.168 nan 4.420 nan 0.000 0.284 524 P C -1.612 175.765 177.300 0.128 0.000 1.253 524 P CA -0.537 62.585 63.100 0.037 0.000 0.800 524 P CB 1.655 33.325 31.700 -0.049 0.000 0.961 525 A N 2.624 125.414 122.820 -0.050 0.000 2.343 525 A HA 0.526 4.847 4.320 0.000 0.000 0.316 525 A C -0.790 176.637 177.584 -0.263 0.000 1.104 525 A CA -0.544 51.383 52.037 -0.184 0.000 0.768 525 A CB 0.664 19.308 19.000 -0.593 0.000 1.213 525 A HN 0.389 nan 8.150 nan 0.000 0.456 526 D N 1.917 122.131 120.400 -0.310 0.000 2.349 526 D HA 0.466 5.106 4.640 0.000 0.000 0.232 526 D C -1.173 175.014 176.300 -0.188 0.000 1.071 526 D CA 0.455 54.362 54.000 -0.156 0.000 0.832 526 D CB 0.809 41.576 40.800 -0.056 0.000 1.086 526 D HN 0.306 nan 8.370 nan 0.000 0.504 527 F N 1.217 121.178 119.950 0.019 0.000 2.405 527 F HA 0.127 4.655 4.527 0.000 0.000 0.355 527 F C 1.648 177.595 175.800 0.245 0.000 1.121 527 F CA -0.772 57.293 58.000 0.109 0.000 1.112 527 F CB 1.411 40.437 39.000 0.044 0.000 1.126 527 F HN 0.184 nan 8.300 nan 0.000 0.481 528 D N 2.368 122.983 120.400 0.357 0.000 2.194 528 D HA -0.071 4.570 4.640 0.000 0.000 0.204 528 D C -0.414 176.177 176.300 0.485 0.000 0.964 528 D CA 1.430 55.588 54.000 0.263 0.000 0.846 528 D CB 0.228 40.941 40.800 -0.144 0.000 0.962 528 D HN 0.436 nan 8.370 nan 0.000 0.490 529 Y N -3.406 117.172 120.300 0.464 0.000 2.725 529 Y HA 0.508 5.058 4.550 0.000 0.000 0.333 529 Y C -1.930 174.183 175.900 0.355 0.000 1.242 529 Y CA -1.984 56.263 58.100 0.245 0.000 1.059 529 Y CB 0.568 39.103 38.460 0.126 0.000 1.306 529 Y HN -0.202 nan 8.280 nan 0.000 0.454 530 F N 1.981 122.046 119.950 0.192 0.000 2.579 530 F HA 0.707 5.235 4.527 0.001 0.000 0.325 530 F C -1.259 174.760 175.800 0.364 0.000 1.162 530 F CA -1.036 57.165 58.000 0.335 0.000 0.946 530 F CB 1.023 40.233 39.000 0.350 0.000 1.211 530 F HN 0.886 nan 8.300 nan 0.000 0.447 531 C N 4.954 124.249 119.300 -0.009 0.000 2.358 531 C HA 0.578 5.038 4.460 0.000 0.000 0.342 531 C C -0.990 173.953 174.990 -0.078 0.000 1.234 531 C CA -0.872 58.163 59.018 0.028 0.000 1.969 531 C CB 0.447 28.217 27.740 0.049 0.000 2.346 531 C HN 0.772 nan 8.230 nan 0.000 0.525 532 Y N 1.994 122.289 120.300 -0.008 0.000 2.332 532 Y HA 0.532 5.082 4.550 0.001 0.000 0.325 532 Y C -0.573 175.368 175.900 0.068 0.000 1.054 532 Y CA -0.527 57.563 58.100 -0.017 0.000 1.119 532 Y CB 0.670 39.100 38.460 -0.050 0.000 1.168 532 Y HN 0.756 nan 8.280 nan 0.000 0.439 533 K N 5.498 125.686 120.400 -0.353 0.000 2.579 533 K HA 0.377 4.697 4.320 0.000 0.000 0.250 533 K C -1.284 175.104 176.600 -0.354 0.000 0.952 533 K CA -0.467 55.666 56.287 -0.255 0.000 0.857 533 K CB 1.180 33.615 32.500 -0.109 0.000 1.123 533 K HN 0.762 nan 8.250 nan 0.000 0.433 534 E N 2.445 122.442 120.200 -0.337 0.000 2.331 534 E HA 0.071 4.421 4.350 0.000 0.000 0.272 534 E C -0.549 176.005 176.600 -0.076 0.000 1.036 534 E CA -0.317 55.970 56.400 -0.188 0.000 0.864 534 E CB 1.276 30.911 29.700 -0.108 0.000 1.035 534 E HN 0.475 nan 8.360 nan 0.000 0.408 535 E N 0.000 120.178 120.200 -0.036 0.000 2.725 535 E HA 0.000 4.350 4.350 0.000 0.000 0.291 535 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 535 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 535 E HN 0.000 nan 8.360 nan 0.000 0.440