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 2min_1_A DATA FIRST_RESID 5 DATA SEQUENCE SREEVESLIQ EVLEVYPEKA RKDRNKHLAV NXXXXXXXXX CIISNKKSQP DATA SEQUENCE GLMTIRGCAY AGSKGVVWGP IKDMIHISHG PVGCGQYSRA GRRNYYIGTT DATA SEQUENCE GVNAFVTMNF TSDFQEKDIV FGGDKKLAKL IDEVETLFPL NKGISVQSEC DATA SEQUENCE PIGLIGDDIE SVSKVKGAEL SKTIVPVRCE GFRGVSQSLG HHIANDAVRD DATA SEQUENCE WVLGKRDEDT TFASTPYDVA IIGDYNIGGD AWSSRILLEE MGLRCVAQWS DATA SEQUENCE GDGSISEIEL TPKVKLNLVH CYRSMNYISR HMEEKYGIPW MEYNFFGPTK DATA SEQUENCE TIESLRAIAA KFDESIQKKC EEVIAKYKPE WEAVVAKYRP RLEGKRVMLY DATA SEQUENCE IGGLRPRHVI GAYEDLGMEV VGTGYEFAHN DDYDRTMKEM GDSTLLYDDV DATA SEQUENCE TGYEFEEFVK RIKPDLIGSG IKEKFIFQKM GIPFREMHSW DYSGPYHGFD DATA SEQUENCE GFAIFARDMD MTLNNPCWKK LQAPWE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.590 174.600 -0.017 0.000 1.055 5 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 5 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 6 R N 0.753 121.241 120.500 -0.021 0.000 3.110 6 R HA -0.394 3.915 4.340 -0.051 0.000 0.325 6 R C 1.518 177.810 176.300 -0.014 0.000 0.816 6 R CA 3.558 59.647 56.100 -0.018 0.000 0.429 6 R CB -2.918 27.374 30.300 -0.014 0.000 0.588 6 R HN 0.847 nan 8.270 nan 0.000 0.271 7 E N 0.819 121.015 120.200 -0.008 0.000 2.070 7 E HA -0.134 4.185 4.350 -0.051 0.000 0.197 7 E C 2.056 178.655 176.600 -0.002 0.000 1.004 7 E CA 2.087 58.486 56.400 -0.003 0.000 0.805 7 E CB -0.293 29.407 29.700 -0.001 0.000 0.744 7 E HN 0.955 nan 8.360 nan 0.000 0.451 8 E N 0.519 120.716 120.200 -0.004 0.000 2.085 8 E HA -0.171 4.149 4.350 -0.051 0.000 0.194 8 E C 1.863 178.461 176.600 -0.004 0.000 0.994 8 E CA 1.640 58.039 56.400 -0.002 0.000 0.801 8 E CB -0.542 29.155 29.700 -0.005 0.000 0.743 8 E HN 0.146 nan 8.360 nan 0.000 0.453 9 V N 1.200 121.103 119.914 -0.018 0.000 2.358 9 V HA -0.200 3.889 4.120 -0.051 0.000 0.246 9 V C 2.288 178.369 176.094 -0.022 0.000 1.047 9 V CA 2.192 64.470 62.300 -0.038 0.000 1.035 9 V CB -0.682 31.105 31.823 -0.060 0.000 0.658 9 V HN 0.296 nan 8.190 nan 0.000 0.452 10 E N 0.472 120.667 120.200 -0.008 0.000 2.150 10 E HA -0.132 4.187 4.350 -0.051 0.000 0.193 10 E C 2.394 179.010 176.600 0.027 0.000 0.985 10 E CA 1.366 57.772 56.400 0.010 0.000 0.814 10 E CB -0.146 29.559 29.700 0.008 0.000 0.752 10 E HN 0.580 nan 8.360 nan 0.000 0.466 11 S N 1.352 117.066 115.700 0.023 0.000 2.368 11 S HA -0.153 4.287 4.470 -0.051 0.000 0.224 11 S C 1.964 176.593 174.600 0.048 0.000 1.029 11 S CA 0.731 58.950 58.200 0.031 0.000 0.988 11 S CB -0.234 62.979 63.200 0.022 0.000 0.838 11 S HN 0.158 nan 8.310 nan 0.000 0.462 12 L N 2.112 123.366 121.223 0.051 0.000 2.012 12 L HA -0.041 4.269 4.340 -0.051 0.000 0.210 12 L C 1.953 178.919 176.870 0.160 0.000 1.073 12 L CA 1.611 56.506 54.840 0.092 0.000 0.748 12 L CB -0.651 41.456 42.059 0.080 0.000 0.891 12 L HN 0.273 nan 8.230 nan 0.000 0.431 13 I N -0.408 120.250 120.570 0.145 0.000 2.127 13 I HA -0.349 3.791 4.170 -0.051 0.000 0.241 13 I C 2.630 178.848 176.117 0.169 0.000 1.075 13 I CA 1.709 63.139 61.300 0.216 0.000 1.334 13 I CB -0.444 37.634 38.000 0.129 0.000 1.040 13 I HN 0.498 nan 8.210 nan 0.000 0.405 14 Q N 1.214 121.079 119.800 0.108 0.000 2.119 14 Q HA -0.214 4.095 4.340 -0.051 0.000 0.201 14 Q C 1.733 177.775 176.000 0.070 0.000 0.972 14 Q CA 1.678 57.533 55.803 0.087 0.000 0.847 14 Q CB -0.629 28.147 28.738 0.063 0.000 0.903 14 Q HN 0.472 nan 8.270 nan 0.000 0.433 15 E N 0.382 120.621 120.200 0.065 0.000 2.058 15 E HA -0.153 4.166 4.350 -0.051 0.000 0.194 15 E C 2.081 178.703 176.600 0.036 0.000 0.997 15 E CA 1.582 58.010 56.400 0.046 0.000 0.801 15 E CB -0.121 29.605 29.700 0.043 0.000 0.746 15 E HN 0.239 nan 8.360 nan 0.000 0.450 16 V N 1.654 121.596 119.914 0.046 0.000 2.343 16 V HA -0.253 3.836 4.120 -0.051 0.000 0.247 16 V C 2.258 178.332 176.094 -0.035 0.000 1.051 16 V CA 1.443 63.738 62.300 -0.009 0.000 1.036 16 V CB -0.448 31.326 31.823 -0.080 0.000 0.654 16 V HN 0.320 nan 8.190 nan 0.000 0.451 17 L N -0.223 120.993 121.223 -0.012 0.000 2.353 17 L HA -0.141 4.168 4.340 -0.051 0.000 0.220 17 L C 2.260 179.065 176.870 -0.107 0.000 1.133 17 L CA 1.211 56.010 54.840 -0.069 0.000 0.798 17 L CB -0.735 41.410 42.059 0.143 0.000 0.922 17 L HN 0.461 nan 8.230 nan 0.000 0.445 18 E N -0.409 119.759 120.200 -0.052 0.000 2.515 18 E HA -0.146 4.173 4.350 -0.051 0.000 0.201 18 E C 1.970 178.521 176.600 -0.082 0.000 1.071 18 E CA 0.299 56.679 56.400 -0.034 0.000 0.880 18 E CB 0.176 29.873 29.700 -0.005 0.000 0.828 18 E HN 0.261 nan 8.360 nan 0.000 0.540 19 V N 0.311 120.097 119.914 -0.213 0.000 3.174 19 V HA -0.058 4.031 4.120 -0.051 0.000 0.254 19 V C 0.071 176.057 176.094 -0.181 0.000 1.120 19 V CA 0.401 62.545 62.300 -0.259 0.000 1.114 19 V CB -0.058 31.478 31.823 -0.478 0.000 0.756 19 V HN 0.079 nan 8.190 nan 0.000 0.467 20 Y N 1.687 121.947 120.300 -0.068 0.000 2.397 20 Y HA 0.392 4.911 4.550 -0.051 0.000 0.335 20 Y C -1.550 174.327 175.900 -0.038 0.000 1.213 20 Y CA -3.408 54.654 58.100 -0.063 0.000 1.391 20 Y CB -0.814 37.633 38.460 -0.023 0.000 1.293 20 Y HN 0.180 nan 8.280 nan 0.000 0.557 21 P HA -0.005 nan 4.420 nan 0.000 0.266 21 P C 0.526 177.873 177.300 0.079 0.000 1.193 21 P CA 0.140 63.282 63.100 0.070 0.000 0.770 21 P CB 0.691 32.411 31.700 0.033 0.000 0.836 22 E N 1.832 122.065 120.200 0.056 0.000 2.118 22 E HA -0.272 4.047 4.350 -0.051 0.000 0.195 22 E C 1.700 178.325 176.600 0.041 0.000 0.992 22 E CA 1.289 57.722 56.400 0.056 0.000 0.804 22 E CB -0.073 29.651 29.700 0.040 0.000 0.741 22 E HN 0.497 nan 8.360 nan 0.000 0.458 23 K N 0.812 121.223 120.400 0.017 0.000 2.063 23 K HA -0.171 4.118 4.320 -0.051 0.000 0.208 23 K C 2.142 178.729 176.600 -0.022 0.000 1.048 23 K CA 1.278 57.565 56.287 0.001 0.000 0.928 23 K CB -0.104 32.391 32.500 -0.009 0.000 0.713 23 K HN 0.071 nan 8.250 nan 0.000 0.442 24 A N 1.467 124.251 122.820 -0.060 0.000 1.877 24 A HA -0.173 4.116 4.320 -0.051 0.000 0.216 24 A C 2.180 179.680 177.584 -0.139 0.000 1.186 24 A CA 1.528 53.453 52.037 -0.187 0.000 0.620 24 A CB -0.611 18.187 19.000 -0.337 0.000 0.822 24 A HN 0.391 nan 8.150 nan 0.000 0.443 25 R N -0.063 120.473 120.500 0.061 0.000 2.083 25 R HA -0.167 4.143 4.340 -0.051 0.000 0.237 25 R C 2.093 178.479 176.300 0.143 0.000 1.137 25 R CA 2.013 58.250 56.100 0.228 0.000 0.951 25 R CB -0.249 30.182 30.300 0.219 0.000 0.851 25 R HN 0.521 nan 8.270 nan 0.000 0.434 26 K N -0.264 120.188 120.400 0.086 0.000 2.148 26 K HA -0.165 4.125 4.320 -0.051 0.000 0.204 26 K C 1.699 178.347 176.600 0.080 0.000 1.050 26 K CA 1.663 57.995 56.287 0.075 0.000 0.942 26 K CB -0.126 32.405 32.500 0.052 0.000 0.724 26 K HN 0.289 nan 8.250 nan 0.000 0.446 27 D N 0.442 120.879 120.400 0.061 0.000 2.091 27 D HA -0.110 4.499 4.640 -0.051 0.000 0.199 27 D C 1.977 178.382 176.300 0.175 0.000 0.980 27 D CA 0.885 54.943 54.000 0.095 0.000 0.831 27 D CB 0.306 41.119 40.800 0.021 0.000 0.987 27 D HN -0.102 nan 8.370 nan 0.000 0.460 28 R N 0.766 121.317 120.500 0.085 0.000 2.096 28 R HA -0.135 4.175 4.340 -0.051 0.000 0.235 28 R C 2.107 178.551 176.300 0.240 0.000 1.127 28 R CA 0.845 57.027 56.100 0.137 0.000 0.968 28 R CB -1.623 28.747 30.300 0.116 0.000 0.861 28 R HN 0.521 nan 8.270 nan 0.000 0.440 29 N N 1.551 120.374 118.700 0.206 0.000 2.132 29 N HA -0.210 4.499 4.740 -0.051 0.000 0.191 29 N C 0.913 176.503 175.510 0.134 0.000 1.015 29 N CA 1.403 54.556 53.050 0.171 0.000 0.864 29 N CB 0.070 38.636 38.487 0.132 0.000 1.006 29 N HN 0.275 nan 8.380 nan 0.000 0.430 30 K N -0.989 119.487 120.400 0.127 0.000 2.432 30 K HA -0.057 4.232 4.320 -0.051 0.000 0.196 30 K C 0.521 177.072 176.600 -0.081 0.000 1.038 30 K CA 0.738 57.032 56.287 0.012 0.000 0.986 30 K CB 0.019 32.497 32.500 -0.037 0.000 0.782 30 K HN 0.411 nan 8.250 nan 0.000 0.485 31 H N -0.352 118.739 119.070 0.036 0.000 2.594 31 H HA 0.276 4.802 4.556 -0.051 0.000 0.279 31 H C -0.641 174.735 175.328 0.081 0.000 1.042 31 H CA -0.056 56.011 56.048 0.033 0.000 1.177 31 H CB 0.340 30.143 29.762 0.069 0.000 1.524 31 H HN -0.098 nan 8.280 nan 0.000 0.537 32 L N 0.843 122.177 121.223 0.184 0.000 2.376 32 L HA 0.772 5.082 4.340 -0.051 0.000 0.275 32 L C -0.535 176.376 176.870 0.069 0.000 0.987 32 L CA -0.936 54.013 54.840 0.182 0.000 0.828 32 L CB 1.878 44.100 42.059 0.272 0.000 1.249 32 L HN 0.064 nan 8.230 nan 0.000 0.409 33 A N 3.014 125.841 122.820 0.012 0.000 2.515 33 A HA 0.883 5.172 4.320 -0.051 0.000 0.296 33 A C -1.102 176.456 177.584 -0.044 0.000 1.094 33 A CA -0.559 51.464 52.037 -0.024 0.000 0.718 33 A CB 2.105 21.074 19.000 -0.052 0.000 1.307 33 A HN 0.316 nan 8.150 nan 0.000 0.408 34 V N 1.917 121.807 119.914 -0.040 0.000 2.472 34 V HA 0.308 4.397 4.120 -0.051 0.000 0.290 34 V C 0.457 176.529 176.094 -0.037 0.000 1.037 34 V CA -0.687 61.585 62.300 -0.047 0.000 0.908 34 V CB 1.423 33.222 31.823 -0.039 0.000 0.985 34 V HN 0.971 nan 8.190 nan 0.000 0.454 46 I N 2.554 123.032 120.570 -0.154 0.000 2.752 46 I HA 0.706 4.845 4.170 -0.051 0.000 0.295 46 I C -1.190 174.744 176.117 -0.304 0.000 1.219 46 I CA -1.141 60.011 61.300 -0.247 0.000 1.030 46 I CB 2.107 39.897 38.000 -0.350 0.000 1.259 46 I HN 0.442 nan 8.210 nan 0.000 0.423 47 I N 3.516 123.858 120.570 -0.380 0.000 2.822 47 I HA 0.824 4.963 4.170 -0.051 0.000 0.312 47 I C -0.438 175.429 176.117 -0.418 0.000 1.011 47 I CA -0.248 60.835 61.300 -0.361 0.000 1.105 47 I CB 2.000 39.804 38.000 -0.327 0.000 1.291 47 I HN 0.620 nan 8.210 nan 0.000 0.474 48 S N 1.173 116.763 115.700 -0.183 0.000 2.671 48 S HA 0.392 4.831 4.470 -0.051 0.000 0.277 48 S C -0.149 174.495 174.600 0.073 0.000 1.165 48 S CA -0.549 57.662 58.200 0.019 0.000 0.822 48 S CB 1.260 64.530 63.200 0.117 0.000 1.150 48 S HN 1.073 nan 8.310 nan 0.000 0.479 49 N N 0.312 119.088 118.700 0.126 0.000 2.740 49 N HA -0.147 4.562 4.740 -0.051 0.000 0.248 49 N C -0.788 174.743 175.510 0.034 0.000 1.062 49 N CA 0.554 53.616 53.050 0.019 0.000 0.704 49 N CB -0.588 37.734 38.487 -0.275 0.000 0.968 49 N HN 0.522 nan 8.380 nan 0.000 0.547 50 K N 0.842 121.320 120.400 0.129 0.000 2.245 50 K HA 0.295 4.585 4.320 -0.051 0.000 0.234 50 K C 0.319 176.972 176.600 0.088 0.000 1.021 50 K CA -0.619 55.739 56.287 0.118 0.000 0.898 50 K CB 0.861 33.487 32.500 0.210 0.000 1.163 50 K HN 0.169 nan 8.250 nan 0.000 0.459 51 K N 0.493 120.926 120.400 0.056 0.000 2.258 51 K HA 0.158 4.447 4.320 -0.051 0.000 0.264 51 K C -0.416 176.185 176.600 0.001 0.000 1.007 51 K CA 0.093 56.400 56.287 0.034 0.000 0.941 51 K CB 0.524 33.040 32.500 0.027 0.000 0.966 51 K HN 0.384 nan 8.250 nan 0.000 0.480 52 S N 2.551 118.251 115.700 0.001 0.000 2.565 52 S HA 0.068 4.507 4.470 -0.051 0.000 0.276 52 S C -0.083 174.489 174.600 -0.047 0.000 1.326 52 S CA -0.667 57.516 58.200 -0.029 0.000 1.045 52 S CB 0.699 63.904 63.200 0.007 0.000 0.918 52 S HN 0.479 nan 8.310 nan 0.000 0.505 53 Q N 2.356 122.102 119.800 -0.090 0.000 2.297 53 Q HA 0.229 4.539 4.340 -0.051 0.000 0.267 53 Q C -2.226 173.728 176.000 -0.076 0.000 1.006 53 Q CA -1.683 54.060 55.803 -0.099 0.000 0.896 53 Q CB 0.002 28.637 28.738 -0.171 0.000 1.186 53 Q HN 0.376 nan 8.270 nan 0.000 0.392 54 P HA 0.028 nan 4.420 nan 0.000 0.266 54 P C 0.479 177.754 177.300 -0.043 0.000 1.195 54 P CA 0.598 63.676 63.100 -0.037 0.000 0.768 54 P CB 0.499 32.182 31.700 -0.028 0.000 0.838 55 G N 1.832 110.616 108.800 -0.027 0.000 2.155 55 G HA2 -0.264 3.666 3.960 -0.051 0.000 0.257 55 G HA3 -0.264 3.666 3.960 -0.051 0.000 0.257 55 G C 0.443 175.330 174.900 -0.021 0.000 0.983 55 G CA 0.056 45.143 45.100 -0.022 0.000 0.676 55 G HN 0.519 nan 8.290 nan 0.000 0.528 56 L N -0.598 120.609 121.223 -0.027 0.000 2.769 56 L HA 0.474 4.783 4.340 -0.051 0.000 0.240 56 L C 1.494 178.382 176.870 0.029 0.000 1.163 56 L CA 0.156 54.988 54.840 -0.012 0.000 0.962 56 L CB 0.151 42.161 42.059 -0.081 0.000 1.258 56 L HN 0.428 nan 8.230 nan 0.000 0.513 57 M N 1.362 120.979 119.600 0.028 0.000 2.399 57 M HA -0.189 4.260 4.480 -0.051 0.000 0.191 57 M C 0.455 176.793 176.300 0.063 0.000 0.732 57 M CA 0.362 55.689 55.300 0.045 0.000 0.512 57 M CB -0.669 31.962 32.600 0.052 0.000 1.191 57 M HN 0.356 nan 8.290 nan 0.000 0.894 58 T N -0.201 114.389 114.554 0.061 0.000 2.855 58 T HA 0.268 4.588 4.350 -0.051 0.000 0.314 58 T C 1.075 175.853 174.700 0.130 0.000 1.077 58 T CA 0.170 62.325 62.100 0.093 0.000 1.095 58 T CB 0.494 69.414 68.868 0.087 0.000 0.987 58 T HN 0.477 nan 8.240 nan 0.000 0.546 59 I N 1.703 122.393 120.570 0.200 0.000 3.603 59 I HA 0.160 4.299 4.170 -0.051 0.000 0.297 59 I C 1.655 177.917 176.117 0.241 0.000 1.269 59 I CA -0.068 61.382 61.300 0.250 0.000 1.361 59 I CB -0.025 38.223 38.000 0.414 0.000 1.063 59 I HN 0.494 nan 8.210 nan 0.000 0.448 60 R N 1.198 121.839 120.500 0.236 0.000 2.758 60 R HA 0.143 4.453 4.340 -0.051 0.000 0.263 60 R C 0.600 176.990 176.300 0.149 0.000 1.010 60 R CA 0.498 56.732 56.100 0.223 0.000 1.114 60 R CB 0.291 30.711 30.300 0.201 0.000 0.985 60 R HN 0.214 nan 8.270 nan 0.000 0.439 61 G N 0.256 109.133 108.800 0.129 0.000 2.857 61 G HA2 0.465 4.395 3.960 -0.051 0.000 0.217 61 G HA3 0.465 4.395 3.960 -0.051 0.000 0.217 61 G C -0.568 174.348 174.900 0.027 0.000 1.357 61 G CA -0.398 44.743 45.100 0.069 0.000 1.033 61 G HN 0.826 nan 8.290 nan 0.000 0.571 62 C N -3.329 115.973 119.300 0.004 0.000 2.871 62 C HA 0.837 5.267 4.460 -0.051 0.000 0.351 62 C C 2.015 176.957 174.990 -0.082 0.000 1.338 62 C CA 0.179 59.185 59.018 -0.020 0.000 1.686 62 C CB 1.257 29.008 27.740 0.019 0.000 2.135 62 C HN 1.075 nan 8.230 nan 0.000 0.476 63 A N -0.458 122.303 122.820 -0.098 0.000 1.972 63 A HA -0.087 4.202 4.320 -0.051 0.000 0.219 63 A C 1.881 179.401 177.584 -0.105 0.000 1.169 63 A CA 1.982 53.930 52.037 -0.148 0.000 0.635 63 A CB -1.102 17.800 19.000 -0.163 0.000 0.810 63 A HN 1.233 nan 8.150 nan 0.000 0.446 64 Y N 0.635 120.840 120.300 -0.158 0.000 2.181 64 Y HA -0.068 4.464 4.550 -0.030 0.000 0.288 64 Y C 2.542 178.380 175.900 -0.103 0.000 1.146 64 Y CA 1.262 59.286 58.100 -0.126 0.000 1.164 64 Y CB -0.532 37.863 38.460 -0.108 0.000 0.982 64 Y HN 0.293 nan 8.280 nan 0.000 0.515 65 A N 0.489 123.303 122.820 -0.009 0.000 1.908 65 A HA -0.136 4.153 4.320 -0.051 0.000 0.218 65 A C 2.467 179.920 177.584 -0.218 0.000 1.181 65 A CA 1.839 53.812 52.037 -0.105 0.000 0.627 65 A CB -1.770 17.220 19.000 -0.017 0.000 0.818 65 A HN 0.627 nan 8.150 nan 0.000 0.445 66 G N -1.388 107.250 108.800 -0.270 0.000 2.432 66 G HA2 -0.114 3.816 3.960 -0.051 0.000 0.219 66 G HA3 -0.114 3.816 3.960 -0.051 0.000 0.219 66 G C 1.873 176.669 174.900 -0.173 0.000 1.135 66 G CA 1.572 46.456 45.100 -0.361 0.000 0.767 66 G HN 0.579 nan 8.290 nan 0.000 0.550 67 S N -0.802 114.797 115.700 -0.169 0.000 2.370 67 S HA 0.081 4.520 4.470 -0.051 0.000 0.214 67 S C 2.215 176.765 174.600 -0.083 0.000 1.033 67 S CA 1.200 59.377 58.200 -0.038 0.000 0.941 67 S CB -0.190 62.975 63.200 -0.058 0.000 0.886 67 S HN 0.187 nan 8.310 nan 0.000 0.521 68 K N 0.765 120.947 120.400 -0.363 0.000 2.007 68 K HA 0.034 4.323 4.320 -0.051 0.000 0.206 68 K C 2.141 178.539 176.600 -0.337 0.000 1.047 68 K CA 1.495 57.521 56.287 -0.435 0.000 0.937 68 K CB -1.193 30.770 32.500 -0.895 0.000 0.718 68 K HN 0.424 nan 8.250 nan 0.000 0.438 69 G N 0.848 109.422 108.800 -0.376 0.000 2.418 69 G HA2 -0.203 3.726 3.960 -0.051 0.000 0.217 69 G HA3 -0.203 3.726 3.960 -0.051 0.000 0.217 69 G C 1.493 176.287 174.900 -0.176 0.000 1.158 69 G CA 1.374 46.349 45.100 -0.208 0.000 0.771 69 G HN 0.344 nan 8.290 nan 0.000 0.545 70 V N -1.872 117.919 119.914 -0.206 0.000 2.908 70 V HA 0.196 4.285 4.120 -0.051 0.000 0.240 70 V C 2.424 178.311 176.094 -0.347 0.000 1.117 70 V CA 1.201 63.308 62.300 -0.321 0.000 1.133 70 V CB 0.071 31.678 31.823 -0.361 0.000 0.857 70 V HN 0.080 nan 8.190 nan 0.000 0.478 71 V N -0.543 119.276 119.914 -0.159 0.000 2.341 71 V HA 0.007 4.097 4.120 -0.051 0.000 0.240 71 V C 2.229 178.204 176.094 -0.198 0.000 1.035 71 V CA 2.335 64.581 62.300 -0.091 0.000 1.033 71 V CB -0.636 31.147 31.823 -0.066 0.000 0.678 71 V HN 0.640 nan 8.190 nan 0.000 0.464 72 W N 0.746 121.917 121.300 -0.215 0.000 2.441 72 W HA 0.147 4.779 4.660 -0.048 0.000 0.302 72 W C 2.571 178.701 176.519 -0.649 0.000 1.191 72 W CA 1.279 58.389 57.345 -0.392 0.000 1.327 72 W CB -1.139 28.059 29.460 -0.437 0.000 1.128 72 W HN 0.292 nan 8.180 nan 0.000 0.522 73 G N 1.270 109.880 108.800 -0.317 0.000 2.606 73 G HA2 -0.306 3.623 3.960 -0.051 0.000 0.221 73 G HA3 -0.306 3.623 3.960 -0.051 0.000 0.221 73 G C -0.814 174.045 174.900 -0.068 0.000 1.152 73 G CA 1.515 46.474 45.100 -0.234 0.000 0.765 73 G HN 0.168 nan 8.290 nan 0.000 0.595 74 P HA 0.006 nan 4.420 nan 0.000 0.220 74 P C 0.735 178.046 177.300 0.019 0.000 1.148 74 P CA 0.514 63.627 63.100 0.021 0.000 0.803 74 P CB -0.002 31.748 31.700 0.083 0.000 0.782 75 I N 1.400 121.994 120.570 0.040 0.000 2.680 75 I HA -0.084 4.056 4.170 -0.051 0.000 0.286 75 I C 1.853 178.064 176.117 0.157 0.000 1.144 75 I CA 0.280 61.629 61.300 0.081 0.000 1.370 75 I CB 0.333 38.402 38.000 0.115 0.000 1.420 75 I HN 0.076 nan 8.210 nan 0.000 0.540 76 K N 4.547 124.967 120.400 0.033 0.000 2.167 76 K HA -0.117 4.173 4.320 -0.051 0.000 0.203 76 K C 0.720 177.339 176.600 0.032 0.000 1.052 76 K CA 1.108 57.358 56.287 -0.062 0.000 0.956 76 K CB 0.018 32.464 32.500 -0.091 0.000 0.735 76 K HN 0.638 nan 8.250 nan 0.000 0.451 77 D N 0.341 120.797 120.400 0.094 0.000 2.340 77 D HA 0.096 4.706 4.640 -0.051 0.000 0.217 77 D C 0.399 176.827 176.300 0.214 0.000 1.081 77 D CA -0.015 54.095 54.000 0.182 0.000 0.842 77 D CB 0.026 40.896 40.800 0.117 0.000 0.934 77 D HN 0.211 nan 8.370 nan 0.000 0.511 78 M N 0.134 119.774 119.600 0.067 0.000 2.654 78 M HA 0.447 4.896 4.480 -0.051 0.000 0.310 78 M C -0.243 175.721 176.300 -0.561 0.000 1.211 78 M CA -0.899 54.287 55.300 -0.189 0.000 0.947 78 M CB 2.535 35.067 32.600 -0.113 0.000 1.647 78 M HN -0.248 nan 8.290 nan 0.000 0.481 79 I N 1.203 121.271 120.570 -0.836 0.000 2.412 79 I HA 0.287 4.426 4.170 -0.051 0.000 0.296 79 I C -0.754 174.806 176.117 -0.929 0.000 0.987 79 I CA -0.756 59.872 61.300 -1.119 0.000 1.180 79 I CB 1.055 38.181 38.000 -1.456 0.000 1.340 79 I HN 0.508 nan 8.210 nan 0.000 0.455 80 H N 6.643 125.523 119.070 -0.316 0.000 2.539 80 H HA 0.425 4.948 4.556 -0.055 0.000 0.332 80 H C -0.566 174.693 175.328 -0.116 0.000 1.031 80 H CA -0.704 55.233 56.048 -0.186 0.000 1.206 80 H CB 1.891 31.614 29.762 -0.066 0.000 1.446 80 H HN 0.251 nan 8.280 nan 0.000 0.496 81 I N 2.448 122.982 120.570 -0.060 0.000 2.315 81 I HA 0.067 4.206 4.170 -0.051 0.000 0.291 81 I C 0.653 176.809 176.117 0.064 0.000 1.006 81 I CA -0.305 60.994 61.300 -0.001 0.000 1.265 81 I CB 0.927 38.867 38.000 -0.100 0.000 1.387 81 I HN 0.340 nan 8.210 nan 0.000 0.475 82 S N 5.830 121.609 115.700 0.132 0.000 2.405 82 S HA 0.121 4.560 4.470 -0.051 0.000 0.291 82 S C -0.101 174.553 174.600 0.090 0.000 1.137 82 S CA -0.148 58.151 58.200 0.165 0.000 1.061 82 S CB -0.419 62.891 63.200 0.184 0.000 1.001 82 S HN 0.419 nan 8.310 nan 0.000 0.507 83 H N 2.328 121.347 119.070 -0.084 0.000 2.594 83 H HA 0.658 5.182 4.556 -0.053 0.000 0.304 83 H C 0.504 175.580 175.328 -0.420 0.000 1.068 83 H CA 0.948 56.887 56.048 -0.181 0.000 1.308 83 H CB 0.185 29.866 29.762 -0.134 0.000 1.409 83 H HN 0.815 nan 8.280 nan 0.000 0.460 84 G N 4.256 112.570 108.800 -0.809 0.000 2.278 84 G HA2 -0.060 3.869 3.960 -0.051 0.000 0.265 84 G HA3 -0.060 3.869 3.960 -0.051 0.000 0.265 84 G C -2.907 171.656 174.900 -0.560 0.000 1.329 84 G CA -0.805 43.564 45.100 -1.218 0.000 1.017 84 G HN 0.527 nan 8.290 nan 0.000 0.472 85 P HA 0.386 nan 4.420 nan 0.000 0.277 85 P C 1.087 178.314 177.300 -0.121 0.000 1.276 85 P CA -0.140 62.907 63.100 -0.089 0.000 0.788 85 P CB 1.030 32.699 31.700 -0.052 0.000 1.114 86 V N 0.608 120.469 119.914 -0.087 0.000 2.667 86 V HA -0.079 4.010 4.120 -0.051 0.000 0.252 86 V C 2.102 178.045 176.094 -0.252 0.000 1.065 86 V CA 2.525 64.748 62.300 -0.128 0.000 1.083 86 V CB -1.483 30.289 31.823 -0.084 0.000 0.692 86 V HN 0.733 nan 8.190 nan 0.000 0.468 87 G N -0.212 108.420 108.800 -0.280 0.000 2.628 87 G HA2 -0.350 3.580 3.960 -0.051 0.000 0.217 87 G HA3 -0.350 3.580 3.960 -0.051 0.000 0.217 87 G C 1.766 176.252 174.900 -0.690 0.000 1.240 87 G CA 1.598 46.368 45.100 -0.548 0.000 0.792 87 G HN 0.581 nan 8.290 nan 0.000 0.593 88 C N 0.940 120.033 119.300 -0.345 0.000 2.398 88 C HA 0.018 4.448 4.460 -0.051 0.000 0.276 88 C C 3.218 178.111 174.990 -0.161 0.000 1.222 88 C CA 0.652 59.482 59.018 -0.314 0.000 1.746 88 C CB -1.517 25.738 27.740 -0.808 0.000 2.039 88 C HN 0.534 nan 8.230 nan 0.000 0.470 89 G N -0.533 108.183 108.800 -0.139 0.000 2.443 89 G HA2 -0.209 3.721 3.960 -0.051 0.000 0.219 89 G HA3 -0.209 3.721 3.960 -0.051 0.000 0.219 89 G C 1.598 176.472 174.900 -0.043 0.000 1.131 89 G CA 1.103 46.221 45.100 0.030 0.000 0.775 89 G HN 0.580 nan 8.290 nan 0.000 0.547 90 Q N -0.346 119.324 119.800 -0.216 0.000 2.062 90 Q HA -0.015 4.295 4.340 -0.051 0.000 0.196 90 Q C 2.165 178.076 176.000 -0.149 0.000 0.967 90 Q CA 1.156 56.820 55.803 -0.232 0.000 0.832 90 Q CB -0.376 28.135 28.738 -0.379 0.000 0.899 90 Q HN 0.542 nan 8.270 nan 0.000 0.442 91 Y N -0.018 120.305 120.300 0.037 0.000 2.352 91 Y HA -0.027 4.530 4.550 0.012 0.000 0.292 91 Y C 2.418 178.362 175.900 0.074 0.000 1.136 91 Y CA 1.131 59.259 58.100 0.047 0.000 1.227 91 Y CB -0.732 37.750 38.460 0.036 0.000 0.991 91 Y HN 0.270 nan 8.280 nan 0.000 0.545 92 S N 0.012 115.835 115.700 0.206 0.000 2.558 92 S HA 0.017 4.457 4.470 -0.051 0.000 0.217 92 S C 1.027 175.702 174.600 0.125 0.000 0.975 92 S CA -0.505 57.803 58.200 0.181 0.000 0.912 92 S CB -0.397 62.943 63.200 0.233 0.000 0.776 92 S HN 0.281 nan 8.310 nan 0.000 0.526 93 R N 2.119 122.678 120.500 0.098 0.000 2.473 93 R HA 0.339 4.649 4.340 -0.051 0.000 0.315 93 R C 0.886 177.242 176.300 0.093 0.000 0.972 93 R CA 0.842 56.989 56.100 0.078 0.000 1.047 93 R CB -0.721 29.604 30.300 0.041 0.000 0.932 93 R HN 0.495 nan 8.270 nan 0.000 0.411 94 A N 3.144 126.027 122.820 0.105 0.000 2.798 94 A HA -0.225 4.064 4.320 -0.051 0.000 0.282 94 A C 1.314 178.977 177.584 0.130 0.000 1.464 94 A CA 1.306 53.419 52.037 0.126 0.000 0.844 94 A CB -2.116 16.957 19.000 0.122 0.000 1.006 94 A HN 1.010 nan 8.150 nan 0.000 0.577 95 G N -1.227 107.644 108.800 0.118 0.000 2.453 95 G HA2 0.184 4.113 3.960 -0.051 0.000 0.215 95 G HA3 0.184 4.113 3.960 -0.051 0.000 0.215 95 G C 0.736 175.701 174.900 0.110 0.000 1.147 95 G CA 0.810 45.982 45.100 0.120 0.000 0.802 95 G HN 0.750 nan 8.290 nan 0.000 0.535 96 R N 0.411 120.963 120.500 0.087 0.000 2.393 96 R HA 0.389 4.699 4.340 -0.051 0.000 0.310 96 R C -0.080 176.271 176.300 0.086 0.000 0.968 96 R CA -0.677 55.453 56.100 0.051 0.000 0.867 96 R CB 0.716 31.020 30.300 0.007 0.000 1.124 96 R HN -0.006 nan 8.270 nan 0.000 0.450 97 R N 3.534 124.062 120.500 0.047 0.000 4.680 97 R HA 0.060 4.369 4.340 -0.051 0.000 0.222 97 R C -0.394 175.903 176.300 -0.005 0.000 1.803 97 R CA -0.118 56.029 56.100 0.079 0.000 1.560 97 R CB -0.393 29.882 30.300 -0.043 0.000 1.412 97 R HN 0.570 nan 8.270 nan 0.000 0.815 98 N N 1.287 120.060 118.700 0.120 0.000 2.508 98 N HA -0.012 4.697 4.740 -0.051 0.000 0.253 98 N C -0.612 175.093 175.510 0.325 0.000 1.145 98 N CA -0.088 53.036 53.050 0.124 0.000 0.973 98 N CB 0.437 38.994 38.487 0.117 0.000 1.305 98 N HN 0.032 nan 8.380 nan 0.000 0.506 99 Y N 2.143 122.422 120.300 -0.036 0.000 2.457 99 Y HA 0.127 4.645 4.550 -0.053 0.000 0.341 99 Y C 0.380 176.317 175.900 0.062 0.000 1.240 99 Y CA -0.752 57.325 58.100 -0.038 0.000 1.437 99 Y CB 0.178 38.480 38.460 -0.264 0.000 1.328 99 Y HN 0.515 nan 8.280 nan 0.000 0.588 100 Y N -0.369 120.067 120.300 0.226 0.000 2.641 100 Y HA 0.610 5.129 4.550 -0.051 0.000 0.333 100 Y C -1.905 174.206 175.900 0.351 0.000 1.174 100 Y CA -1.861 56.437 58.100 0.331 0.000 1.057 100 Y CB 0.652 39.220 38.460 0.179 0.000 1.322 100 Y HN 0.234 nan 8.280 nan 0.000 0.457 101 I N 2.698 123.479 120.570 0.352 0.000 2.336 101 I HA 0.810 4.949 4.170 -0.051 0.000 0.292 101 I C 0.444 176.669 176.117 0.181 0.000 0.991 101 I CA -0.086 61.276 61.300 0.103 0.000 1.227 101 I CB 0.694 38.724 38.000 0.051 0.000 1.366 101 I HN 0.989 nan 8.210 nan 0.000 0.466 102 G N 4.108 112.957 108.800 0.081 0.000 2.451 102 G HA2 0.371 4.300 3.960 -0.051 0.000 0.292 102 G HA3 0.371 4.300 3.960 -0.051 0.000 0.292 102 G C -1.466 173.466 174.900 0.054 0.000 1.427 102 G CA -0.482 44.702 45.100 0.139 0.000 0.792 102 G HN 0.331 nan 8.290 nan 0.000 0.498 103 T N 1.818 116.385 114.554 0.022 0.000 2.947 103 T HA 0.512 4.832 4.350 -0.051 0.000 0.337 103 T C 0.233 174.912 174.700 -0.035 0.000 1.139 103 T CA -0.161 61.937 62.100 -0.002 0.000 0.992 103 T CB 0.747 69.611 68.868 -0.007 0.000 1.043 103 T HN 0.554 nan 8.240 nan 0.000 0.498 104 T N 2.509 117.076 114.554 0.021 0.000 2.888 104 T HA 0.428 4.748 4.350 -0.051 0.000 0.301 104 T C 1.550 176.264 174.700 0.024 0.000 1.001 104 T CA 0.747 62.854 62.100 0.011 0.000 1.147 104 T CB 0.677 69.625 68.868 0.134 0.000 0.931 104 T HN 0.915 nan 8.240 nan 0.000 0.541 105 G N 1.843 110.656 108.800 0.022 0.000 2.225 105 G HA2 -0.283 3.646 3.960 -0.051 0.000 0.254 105 G HA3 -0.283 3.646 3.960 -0.051 0.000 0.254 105 G C 0.714 175.830 174.900 0.360 0.000 0.988 105 G CA 0.341 45.617 45.100 0.294 0.000 0.625 105 G HN 0.623 nan 8.290 nan 0.000 0.527 106 V N 0.531 120.487 119.914 0.071 0.000 2.870 106 V HA 0.205 4.294 4.120 -0.051 0.000 0.232 106 V C 1.896 177.999 176.094 0.015 0.000 1.161 106 V CA 2.209 64.581 62.300 0.119 0.000 1.204 106 V CB 0.235 32.092 31.823 0.058 0.000 1.003 106 V HN 0.660 nan 8.190 nan 0.000 0.499 107 N N 0.045 118.608 118.700 -0.229 0.000 2.257 107 N HA 0.395 5.105 4.740 -0.051 0.000 0.200 107 N C 0.124 175.263 175.510 -0.619 0.000 1.163 107 N CA 0.598 53.515 53.050 -0.222 0.000 0.891 107 N CB 0.822 39.283 38.487 -0.042 0.000 1.067 107 N HN 0.435 nan 8.380 nan 0.000 0.497 108 A N -0.242 122.080 122.820 -0.831 0.000 2.380 108 A HA 0.689 4.978 4.320 -0.051 0.000 0.315 108 A C -1.175 175.783 177.584 -1.044 0.000 1.101 108 A CA -0.669 50.943 52.037 -0.709 0.000 0.771 108 A CB 0.775 19.714 19.000 -0.102 0.000 1.287 108 A HN 0.286 nan 8.150 nan 0.000 0.436 109 F N 0.838 120.750 119.950 -0.063 0.000 2.960 109 F HA 0.142 4.638 4.527 -0.052 0.000 0.345 109 F C 1.471 177.262 175.800 -0.015 0.000 1.147 109 F CA -0.082 57.923 58.000 0.009 0.000 1.099 109 F CB 0.038 39.027 39.000 -0.020 0.000 1.219 109 F HN 0.317 nan 8.300 nan 0.000 0.525 110 V N 0.501 120.325 119.914 -0.150 0.000 2.282 110 V HA -0.321 3.768 4.120 -0.051 0.000 0.249 110 V C 2.396 178.528 176.094 0.064 0.000 1.057 110 V CA 2.879 65.097 62.300 -0.138 0.000 1.032 110 V CB -1.104 30.350 31.823 -0.615 0.000 0.645 110 V HN 0.568 nan 8.190 nan 0.000 0.447 111 T N -3.174 111.459 114.554 0.131 0.000 3.148 111 T HA 0.234 4.553 4.350 -0.051 0.000 0.253 111 T C 0.577 175.333 174.700 0.094 0.000 1.134 111 T CA 0.151 62.345 62.100 0.157 0.000 1.051 111 T CB -0.226 68.769 68.868 0.212 0.000 0.959 111 T HN 0.298 nan 8.240 nan 0.000 0.525 112 M N 2.130 121.775 119.600 0.074 0.000 2.227 112 M HA 0.368 4.818 4.480 -0.051 0.000 0.316 112 M C 0.150 176.382 176.300 -0.112 0.000 1.144 112 M CA -0.667 54.583 55.300 -0.084 0.000 1.121 112 M CB 0.473 32.934 32.600 -0.232 0.000 1.440 112 M HN -0.046 nan 8.290 nan 0.000 0.473 113 N N 1.413 119.954 118.700 -0.266 0.000 2.626 113 N HA 0.345 5.054 4.740 -0.051 0.000 0.249 113 N C -2.066 173.276 175.510 -0.281 0.000 1.021 113 N CA -0.226 52.733 53.050 -0.151 0.000 0.886 113 N CB 0.248 38.680 38.487 -0.091 0.000 1.149 113 N HN 0.366 nan 8.380 nan 0.000 0.517 114 F N 1.218 121.140 119.950 -0.045 0.000 2.411 114 F HA 0.453 4.948 4.527 -0.052 0.000 0.350 114 F C 1.281 177.064 175.800 -0.028 0.000 1.114 114 F CA -0.231 57.728 58.000 -0.068 0.000 1.135 114 F CB 1.809 40.721 39.000 -0.147 0.000 1.120 114 F HN 0.176 nan 8.300 nan 0.000 0.495 115 T N 0.139 114.770 114.554 0.127 0.000 2.894 115 T HA 0.325 4.645 4.350 -0.051 0.000 0.309 115 T C 0.363 175.134 174.700 0.118 0.000 1.208 115 T CA -0.416 61.742 62.100 0.097 0.000 1.016 115 T CB 1.295 70.182 68.868 0.032 0.000 1.192 115 T HN 0.550 nan 8.240 nan 0.000 0.491 116 S N 1.773 117.569 115.700 0.160 0.000 2.575 116 S HA 0.162 4.601 4.470 -0.051 0.000 0.215 116 S C 0.544 175.297 174.600 0.255 0.000 0.966 116 S CA 0.525 58.871 58.200 0.244 0.000 0.911 116 S CB -0.472 63.009 63.200 0.468 0.000 0.780 116 S HN 0.925 nan 8.310 nan 0.000 0.514 117 D N 1.338 121.832 120.400 0.157 0.000 2.894 117 D HA -0.213 4.396 4.640 -0.051 0.000 0.216 117 D C -1.077 175.352 176.300 0.215 0.000 1.245 117 D CA 0.296 54.372 54.000 0.125 0.000 0.728 117 D CB -1.798 39.042 40.800 0.067 0.000 0.924 117 D HN 0.287 nan 8.370 nan 0.000 0.395 118 F N 1.511 121.442 119.950 -0.032 0.000 2.590 118 F HA 0.117 4.594 4.527 -0.083 0.000 0.389 118 F C 1.476 177.258 175.800 -0.031 0.000 1.049 118 F CA 0.209 58.187 58.000 -0.036 0.000 1.199 118 F CB 0.415 39.378 39.000 -0.062 0.000 1.058 118 F HN 0.181 nan 8.300 nan 0.000 0.556 119 Q N 2.109 121.932 119.800 0.038 0.000 2.252 119 Q HA 0.167 4.477 4.340 -0.051 0.000 0.256 119 Q C 1.330 177.306 176.000 -0.041 0.000 1.020 119 Q CA -0.582 55.220 55.803 -0.002 0.000 0.913 119 Q CB 0.774 29.492 28.738 -0.034 0.000 1.286 119 Q HN 0.694 nan 8.270 nan 0.000 0.480 120 E N 0.702 120.889 120.200 -0.022 0.000 2.153 120 E HA -0.217 4.102 4.350 -0.051 0.000 0.194 120 E C 1.263 177.842 176.600 -0.036 0.000 0.988 120 E CA 1.590 57.981 56.400 -0.015 0.000 0.811 120 E CB 0.234 29.935 29.700 0.002 0.000 0.746 120 E HN 0.497 nan 8.360 nan 0.000 0.466 121 K N 0.294 120.650 120.400 -0.074 0.000 2.152 121 K HA -0.164 4.126 4.320 -0.051 0.000 0.206 121 K C 1.378 177.908 176.600 -0.115 0.000 1.048 121 K CA 1.671 57.904 56.287 -0.090 0.000 0.933 121 K CB -0.023 32.346 32.500 -0.218 0.000 0.721 121 K HN 0.076 nan 8.250 nan 0.000 0.447 122 D N 1.185 121.426 120.400 -0.265 0.000 2.224 122 D HA -0.051 4.558 4.640 -0.051 0.000 0.205 122 D C 1.958 178.021 176.300 -0.396 0.000 0.965 122 D CA 0.733 54.428 54.000 -0.508 0.000 0.852 122 D CB 0.026 40.145 40.800 -1.134 0.000 0.947 122 D HN 0.186 nan 8.370 nan 0.000 0.494 123 I N 0.835 121.299 120.570 -0.176 0.000 2.353 123 I HA -0.140 4.000 4.170 -0.051 0.000 0.248 123 I C 2.406 178.536 176.117 0.022 0.000 1.119 123 I CA 0.589 61.889 61.300 -0.000 0.000 1.417 123 I CB -0.627 37.407 38.000 0.056 0.000 1.078 123 I HN -0.104 nan 8.210 nan 0.000 0.421 124 V N 0.295 120.239 119.914 0.049 0.000 2.256 124 V HA -0.190 3.899 4.120 -0.051 0.000 0.240 124 V C 2.225 178.376 176.094 0.094 0.000 1.036 124 V CA 1.656 64.007 62.300 0.085 0.000 1.008 124 V CB -0.596 31.325 31.823 0.163 0.000 0.648 124 V HN 0.117 nan 8.190 nan 0.000 0.453 125 F N 0.601 120.504 119.950 -0.079 0.000 2.367 125 F HA 0.428 4.924 4.527 -0.051 0.000 0.298 125 F C 1.338 177.097 175.800 -0.068 0.000 1.094 125 F CA 0.950 58.910 58.000 -0.067 0.000 1.409 125 F CB -0.463 38.493 39.000 -0.073 0.000 1.064 125 F HN 0.350 nan 8.300 nan 0.000 0.528 126 G N -0.954 107.894 108.800 0.080 0.000 2.587 126 G HA2 0.188 4.117 3.960 -0.051 0.000 0.686 126 G HA3 0.188 4.117 3.960 -0.051 0.000 0.686 126 G C 0.405 175.273 174.900 -0.055 0.000 1.236 126 G CA -0.636 44.478 45.100 0.024 0.000 0.820 126 G HN 0.465 nan 8.290 nan 0.000 0.645 127 G N -0.920 107.870 108.800 -0.016 0.000 3.393 127 G HA2 0.408 4.337 3.960 -0.051 0.000 0.255 127 G HA3 0.408 4.337 3.960 -0.051 0.000 0.255 127 G C 0.735 175.743 174.900 0.180 0.000 1.097 127 G CA 1.153 46.251 45.100 -0.004 0.000 0.780 127 G HN 0.575 nan 8.290 nan 0.000 0.540 128 D N 1.093 121.571 120.400 0.130 0.000 2.149 128 D HA -0.030 4.580 4.640 -0.051 0.000 0.201 128 D C 2.200 178.533 176.300 0.056 0.000 0.972 128 D CA 0.771 54.835 54.000 0.106 0.000 0.835 128 D CB 0.238 41.086 40.800 0.080 0.000 0.966 128 D HN 0.264 nan 8.370 nan 0.000 0.476 129 K N 0.669 121.093 120.400 0.039 0.000 2.148 129 K HA -0.072 4.218 4.320 -0.051 0.000 0.204 129 K C 2.059 178.664 176.600 0.008 0.000 1.050 129 K CA 0.575 56.871 56.287 0.016 0.000 0.942 129 K CB 0.138 32.645 32.500 0.011 0.000 0.724 129 K HN -0.031 nan 8.250 nan 0.000 0.446 130 K N 1.237 121.647 120.400 0.017 0.000 2.057 130 K HA -0.087 4.202 4.320 -0.051 0.000 0.207 130 K C 2.067 178.691 176.600 0.039 0.000 1.049 130 K CA 0.832 57.133 56.287 0.023 0.000 0.931 130 K CB -0.005 32.508 32.500 0.022 0.000 0.714 130 K HN 0.098 nan 8.250 nan 0.000 0.440 131 L N 0.423 121.675 121.223 0.049 0.000 2.046 131 L HA -0.197 4.112 4.340 -0.051 0.000 0.208 131 L C 2.388 179.215 176.870 -0.071 0.000 1.077 131 L CA 1.571 56.373 54.840 -0.064 0.000 0.747 131 L CB -0.493 41.468 42.059 -0.163 0.000 0.896 131 L HN 0.306 nan 8.230 nan 0.000 0.432 132 A N -0.073 122.722 122.820 -0.041 0.000 1.877 132 A HA -0.281 4.008 4.320 -0.051 0.000 0.216 132 A C 2.228 179.793 177.584 -0.032 0.000 1.186 132 A CA 2.046 54.059 52.037 -0.041 0.000 0.620 132 A CB -0.456 18.530 19.000 -0.023 0.000 0.822 132 A HN 0.310 nan 8.150 nan 0.000 0.443 133 K N 0.054 120.443 120.400 -0.019 0.000 2.097 133 K HA -0.103 4.186 4.320 -0.051 0.000 0.205 133 K C 1.754 178.348 176.600 -0.009 0.000 1.050 133 K CA 1.579 57.858 56.287 -0.013 0.000 0.938 133 K CB -0.553 31.941 32.500 -0.010 0.000 0.718 133 K HN 0.507 nan 8.250 nan 0.000 0.442 134 L N -0.980 120.238 121.223 -0.008 0.000 2.156 134 L HA 0.129 4.438 4.340 -0.051 0.000 0.208 134 L C 1.867 178.723 176.870 -0.024 0.000 1.095 134 L CA 1.462 56.304 54.840 0.003 0.000 0.770 134 L CB -0.587 41.483 42.059 0.018 0.000 0.914 134 L HN 0.099 nan 8.230 nan 0.000 0.439 135 I N 0.598 121.131 120.570 -0.062 0.000 2.208 135 I HA -0.275 3.865 4.170 -0.051 0.000 0.245 135 I C 2.115 178.200 176.117 -0.054 0.000 1.097 135 I CA 1.525 62.774 61.300 -0.085 0.000 1.363 135 I CB -0.494 37.444 38.000 -0.103 0.000 1.051 135 I HN 0.373 nan 8.210 nan 0.000 0.413 136 D N 0.585 120.964 120.400 -0.035 0.000 2.117 136 D HA -0.181 4.428 4.640 -0.051 0.000 0.197 136 D C 2.052 178.346 176.300 -0.009 0.000 0.987 136 D CA 1.238 55.224 54.000 -0.023 0.000 0.829 136 D CB -0.226 40.563 40.800 -0.018 0.000 0.961 136 D HN 0.431 nan 8.370 nan 0.000 0.460 137 E N 0.325 120.528 120.200 0.005 0.000 2.118 137 E HA -0.117 4.202 4.350 -0.051 0.000 0.195 137 E C 2.272 178.914 176.600 0.069 0.000 0.992 137 E CA 0.429 56.846 56.400 0.029 0.000 0.804 137 E CB 0.151 29.880 29.700 0.048 0.000 0.741 137 E HN 0.061 nan 8.360 nan 0.000 0.458 138 V N 1.595 121.555 119.914 0.078 0.000 2.343 138 V HA -0.221 3.868 4.120 -0.051 0.000 0.247 138 V C 2.193 178.341 176.094 0.090 0.000 1.051 138 V CA 1.622 64.005 62.300 0.138 0.000 1.036 138 V CB -0.317 31.463 31.823 -0.071 0.000 0.654 138 V HN 0.207 nan 8.190 nan 0.000 0.451 139 E N 0.451 120.654 120.200 0.005 0.000 2.106 139 E HA -0.160 4.160 4.350 -0.051 0.000 0.192 139 E C 2.435 179.029 176.600 -0.010 0.000 0.984 139 E CA 1.915 58.309 56.400 -0.010 0.000 0.806 139 E CB -0.556 29.129 29.700 -0.025 0.000 0.750 139 E HN 0.834 nan 8.360 nan 0.000 0.458 140 T N -0.744 113.796 114.554 -0.023 0.000 2.812 140 T HA -0.027 4.292 4.350 -0.051 0.000 0.264 140 T C 2.184 176.822 174.700 -0.103 0.000 1.042 140 T CA 0.664 62.737 62.100 -0.047 0.000 1.140 140 T CB -0.400 68.443 68.868 -0.041 0.000 0.870 140 T HN 0.042 nan 8.240 nan 0.000 0.445 141 L N -1.065 120.055 121.223 -0.173 0.000 2.341 141 L HA 0.329 4.638 4.340 -0.051 0.000 0.214 141 L C 0.282 176.690 176.870 -0.770 0.000 1.115 141 L CA 0.506 55.066 54.840 -0.467 0.000 0.820 141 L CB 0.033 41.738 42.059 -0.590 0.000 0.944 141 L HN 0.196 nan 8.230 nan 0.000 0.452 142 F N -0.472 119.497 119.950 0.031 0.000 2.584 142 F HA 0.304 4.799 4.527 -0.052 0.000 0.328 142 F C -1.516 174.300 175.800 0.026 0.000 1.407 142 F CA -1.980 56.058 58.000 0.062 0.000 1.145 142 F CB 0.213 39.186 39.000 -0.046 0.000 1.440 142 F HN -0.167 nan 8.300 nan 0.000 0.580 143 P HA -0.184 nan 4.420 nan 0.000 0.218 143 P C 1.487 178.853 177.300 0.110 0.000 1.148 143 P CA 1.178 64.324 63.100 0.077 0.000 0.822 143 P CB 0.584 32.310 31.700 0.044 0.000 0.784 144 L N 0.070 121.404 121.223 0.186 0.000 2.610 144 L HA 0.013 4.322 4.340 -0.051 0.000 0.232 144 L C 1.048 178.071 176.870 0.254 0.000 1.149 144 L CA 0.247 55.207 54.840 0.200 0.000 0.872 144 L CB -1.971 40.212 42.059 0.207 0.000 0.992 144 L HN 0.099 nan 8.230 nan 0.000 0.447 145 N N -0.425 118.398 118.700 0.206 0.000 2.479 145 N HA -0.029 4.680 4.740 -0.051 0.000 0.257 145 N C 0.332 175.856 175.510 0.023 0.000 1.232 145 N CA 0.298 53.380 53.050 0.053 0.000 0.920 145 N CB 0.385 38.635 38.487 -0.395 0.000 1.105 145 N HN -0.048 nan 8.380 nan 0.000 0.444 146 K N 0.768 121.184 120.400 0.026 0.000 2.514 146 K HA 0.308 4.597 4.320 -0.051 0.000 0.207 146 K C -0.156 176.434 176.600 -0.017 0.000 1.035 146 K CA -0.263 56.036 56.287 0.021 0.000 1.113 146 K CB 0.335 32.867 32.500 0.054 0.000 0.846 146 K HN 0.852 nan 8.250 nan 0.000 0.491 147 G N 0.996 109.747 108.800 -0.080 0.000 2.337 147 G HA2 0.153 4.082 3.960 -0.051 0.000 0.310 147 G HA3 0.153 4.082 3.960 -0.051 0.000 0.310 147 G C -1.610 173.174 174.900 -0.194 0.000 1.534 147 G CA -1.031 44.016 45.100 -0.090 0.000 0.982 147 G HN 0.050 nan 8.290 nan 0.000 0.672 148 I N 0.800 121.247 120.570 -0.204 0.000 2.647 148 I HA 0.660 4.799 4.170 -0.051 0.000 0.295 148 I C 0.255 176.203 176.117 -0.283 0.000 1.078 148 I CA -0.962 60.158 61.300 -0.300 0.000 1.048 148 I CB 2.559 40.379 38.000 -0.299 0.000 1.239 148 I HN 0.803 nan 8.210 nan 0.000 0.421 149 S N 4.327 119.843 115.700 -0.308 0.000 2.542 149 S HA 0.724 5.164 4.470 -0.051 0.000 0.293 149 S C -0.963 173.422 174.600 -0.359 0.000 1.089 149 S CA -0.765 57.181 58.200 -0.424 0.000 0.961 149 S CB 2.221 65.041 63.200 -0.634 0.000 1.062 149 S HN 0.489 nan 8.310 nan 0.000 0.483 150 V N 2.699 122.374 119.914 -0.398 0.000 2.350 150 V HA 0.482 4.572 4.120 -0.051 0.000 0.285 150 V C -1.158 174.778 176.094 -0.263 0.000 1.014 150 V CA -0.401 61.724 62.300 -0.292 0.000 0.831 150 V CB 1.304 32.931 31.823 -0.325 0.000 1.000 150 V HN 0.946 nan 8.190 nan 0.000 0.433 151 Q N 4.565 124.268 119.800 -0.162 0.000 2.349 151 Q HA 0.414 4.723 4.340 -0.051 0.000 0.254 151 Q C 0.004 176.015 176.000 0.018 0.000 0.980 151 Q CA -0.022 55.711 55.803 -0.116 0.000 0.924 151 Q CB 1.538 30.224 28.738 -0.086 0.000 1.209 151 Q HN 0.800 nan 8.270 nan 0.000 0.445 152 S N 2.758 118.444 115.700 -0.024 0.000 2.505 152 S HA 0.145 4.584 4.470 -0.051 0.000 0.276 152 S C 0.274 174.847 174.600 -0.044 0.000 1.274 152 S CA -0.352 57.826 58.200 -0.037 0.000 1.053 152 S CB 0.860 64.019 63.200 -0.068 0.000 0.919 152 S HN 0.379 nan 8.310 nan 0.000 0.490 153 E N 0.971 121.077 120.200 -0.158 0.000 2.280 153 E HA 0.212 4.532 4.350 -0.051 0.000 0.261 153 E C 0.827 177.318 176.600 -0.181 0.000 1.088 153 E CA -0.844 55.411 56.400 -0.241 0.000 0.915 153 E CB 0.459 29.927 29.700 -0.388 0.000 1.141 153 E HN 0.600 nan 8.360 nan 0.000 0.433 154 C N 1.319 120.555 119.300 -0.105 0.000 2.336 154 C HA -0.183 4.246 4.460 -0.051 0.000 0.272 154 C C -0.410 174.686 174.990 0.177 0.000 1.160 154 C CA 1.171 60.261 59.018 0.121 0.000 1.783 154 C CB -1.762 26.078 27.740 0.165 0.000 2.050 154 C HN 0.739 nan 8.230 nan 0.000 0.443 155 P HA -0.102 nan 4.420 nan 0.000 0.217 155 P C 1.491 178.815 177.300 0.040 0.000 1.148 155 P CA 1.293 64.403 63.100 0.017 0.000 0.828 155 P CB -0.286 31.401 31.700 -0.022 0.000 0.783 156 I N -0.688 119.852 120.570 -0.050 0.000 2.194 156 I HA -0.177 3.962 4.170 -0.051 0.000 0.246 156 I C 2.344 178.511 176.117 0.084 0.000 1.093 156 I CA 2.293 63.582 61.300 -0.019 0.000 1.355 156 I CB -2.100 35.832 38.000 -0.112 0.000 1.046 156 I HN 0.047 nan 8.210 nan 0.000 0.413 157 G N 0.658 109.558 108.800 0.167 0.000 2.396 157 G HA2 -0.053 3.877 3.960 -0.051 0.000 0.214 157 G HA3 -0.053 3.877 3.960 -0.051 0.000 0.214 157 G C 1.830 176.814 174.900 0.140 0.000 1.166 157 G CA 0.092 45.319 45.100 0.212 0.000 0.793 157 G HN 0.306 nan 8.290 nan 0.000 0.533 158 L N 0.282 121.562 121.223 0.095 0.000 2.042 158 L HA 0.000 4.310 4.340 -0.051 0.000 0.210 158 L C 2.645 179.513 176.870 -0.004 0.000 1.076 158 L CA 0.843 55.651 54.840 -0.054 0.000 0.749 158 L CB -0.354 41.630 42.059 -0.126 0.000 0.893 158 L HN 0.147 nan 8.230 nan 0.000 0.432 159 I N 0.046 120.642 120.570 0.042 0.000 2.830 159 I HA -0.110 4.029 4.170 -0.051 0.000 0.263 159 I C 1.253 177.398 176.117 0.047 0.000 1.230 159 I CA 0.884 62.216 61.300 0.053 0.000 1.480 159 I CB -0.246 37.820 38.000 0.111 0.000 1.095 159 I HN 0.538 nan 8.210 nan 0.000 0.455 160 G N 1.636 110.467 108.800 0.051 0.000 2.182 160 G HA2 -0.219 3.710 3.960 -0.051 0.000 0.248 160 G HA3 -0.219 3.710 3.960 -0.051 0.000 0.248 160 G C -0.259 174.676 174.900 0.058 0.000 1.042 160 G CA 0.132 45.259 45.100 0.045 0.000 0.775 160 G HN 0.392 nan 8.290 nan 0.000 0.501 161 D N 0.012 120.461 120.400 0.080 0.000 2.313 161 D HA 0.485 5.094 4.640 -0.051 0.000 0.247 161 D C -0.051 176.295 176.300 0.077 0.000 1.094 161 D CA 0.088 54.145 54.000 0.094 0.000 0.925 161 D CB 1.133 42.020 40.800 0.145 0.000 1.188 161 D HN 0.198 nan 8.370 nan 0.000 0.430 162 D N 0.200 120.641 120.400 0.068 0.000 2.408 162 D HA 0.196 4.806 4.640 -0.051 0.000 0.261 162 D C 1.318 177.639 176.300 0.036 0.000 1.190 162 D CA -0.313 53.717 54.000 0.050 0.000 0.910 162 D CB 0.484 41.310 40.800 0.043 0.000 1.097 162 D HN 0.322 nan 8.370 nan 0.000 0.522 163 I N -0.718 119.868 120.570 0.027 0.000 2.614 163 I HA -0.068 4.071 4.170 -0.051 0.000 0.258 163 I C 1.366 177.430 176.117 -0.089 0.000 1.189 163 I CA 0.830 62.114 61.300 -0.027 0.000 1.462 163 I CB 0.049 38.029 38.000 -0.033 0.000 1.092 163 I HN 0.096 nan 8.210 nan 0.000 0.442 164 E N 2.062 122.232 120.200 -0.050 0.000 2.051 164 E HA -0.142 4.177 4.350 -0.051 0.000 0.192 164 E C 2.396 179.007 176.600 0.017 0.000 0.991 164 E CA 1.945 58.329 56.400 -0.027 0.000 0.799 164 E CB -0.339 29.423 29.700 0.103 0.000 0.748 164 E HN 0.578 nan 8.360 nan 0.000 0.449 165 S N 0.115 115.834 115.700 0.032 0.000 2.356 165 S HA -0.149 4.290 4.470 -0.051 0.000 0.223 165 S C 2.209 176.815 174.600 0.011 0.000 1.032 165 S CA 1.265 59.488 58.200 0.038 0.000 1.005 165 S CB -0.492 62.729 63.200 0.035 0.000 0.867 165 S HN 0.057 nan 8.310 nan 0.000 0.449 166 V N 2.085 121.989 119.914 -0.018 0.000 2.295 166 V HA -0.170 3.920 4.120 -0.051 0.000 0.246 166 V C 2.536 178.586 176.094 -0.073 0.000 1.049 166 V CA 2.000 64.275 62.300 -0.041 0.000 1.024 166 V CB -1.089 30.701 31.823 -0.054 0.000 0.648 166 V HN 0.444 nan 8.190 nan 0.000 0.447 167 S N -0.250 115.374 115.700 -0.127 0.000 2.356 167 S HA -0.224 4.215 4.470 -0.051 0.000 0.223 167 S C 1.976 176.535 174.600 -0.069 0.000 1.032 167 S CA 1.697 59.786 58.200 -0.186 0.000 1.005 167 S CB -0.279 62.677 63.200 -0.408 0.000 0.867 167 S HN 0.615 nan 8.310 nan 0.000 0.449 168 K N 0.765 121.185 120.400 0.034 0.000 2.002 168 K HA -0.036 4.253 4.320 -0.051 0.000 0.209 168 K C 2.114 178.755 176.600 0.069 0.000 1.048 168 K CA 1.254 57.624 56.287 0.139 0.000 0.930 168 K CB -0.549 32.060 32.500 0.181 0.000 0.714 168 K HN 0.120 nan 8.250 nan 0.000 0.438 169 V N 2.074 122.010 119.914 0.037 0.000 2.237 169 V HA -0.258 3.831 4.120 -0.051 0.000 0.245 169 V C 2.143 178.241 176.094 0.007 0.000 1.046 169 V CA 1.698 64.011 62.300 0.021 0.000 1.007 169 V CB -0.362 31.469 31.823 0.013 0.000 0.638 169 V HN 0.253 nan 8.190 nan 0.000 0.445 170 K N 0.542 120.934 120.400 -0.013 0.000 2.148 170 K HA -0.052 4.238 4.320 -0.051 0.000 0.204 170 K C 2.213 178.800 176.600 -0.021 0.000 1.050 170 K CA 1.360 57.632 56.287 -0.026 0.000 0.942 170 K CB -1.076 31.392 32.500 -0.052 0.000 0.724 170 K HN 0.544 nan 8.250 nan 0.000 0.446 171 G N 1.472 110.265 108.800 -0.012 0.000 2.459 171 G HA2 -0.262 3.667 3.960 -0.051 0.000 0.217 171 G HA3 -0.262 3.667 3.960 -0.051 0.000 0.217 171 G C 1.739 176.653 174.900 0.023 0.000 1.183 171 G CA 1.396 46.501 45.100 0.007 0.000 0.776 171 G HN 0.373 nan 8.290 nan 0.000 0.552 172 A N 0.738 123.579 122.820 0.034 0.000 1.865 172 A HA -0.101 4.189 4.320 -0.051 0.000 0.217 172 A C 2.188 179.783 177.584 0.018 0.000 1.191 172 A CA 2.145 54.202 52.037 0.032 0.000 0.623 172 A CB -0.687 18.334 19.000 0.035 0.000 0.826 172 A HN 0.485 nan 8.150 nan 0.000 0.444 173 E N -0.286 119.921 120.200 0.011 0.000 2.097 173 E HA -0.184 4.136 4.350 -0.051 0.000 0.196 173 E C 1.406 178.007 176.600 0.001 0.000 1.000 173 E CA 1.433 57.836 56.400 0.004 0.000 0.804 173 E CB -0.164 29.535 29.700 -0.001 0.000 0.740 173 E HN 0.637 nan 8.360 nan 0.000 0.454 174 L N -0.001 121.220 121.223 -0.003 0.000 2.640 174 L HA 0.182 4.491 4.340 -0.051 0.000 0.230 174 L C 0.518 177.388 176.870 0.000 0.000 1.123 174 L CA -0.186 54.650 54.840 -0.006 0.000 0.900 174 L CB 0.465 42.512 42.059 -0.019 0.000 1.146 174 L HN -0.084 nan 8.230 nan 0.000 0.484 175 S N 0.675 116.380 115.700 0.009 0.000 3.614 175 S HA -0.146 4.294 4.470 -0.051 0.000 0.360 175 S C 0.266 174.875 174.600 0.015 0.000 1.023 175 S CA 0.967 59.176 58.200 0.016 0.000 1.114 175 S CB -1.076 62.133 63.200 0.016 0.000 0.907 175 S HN 0.342 nan 8.310 nan 0.000 0.470 176 K N 1.169 121.574 120.400 0.008 0.000 2.259 176 K HA 0.429 4.718 4.320 -0.051 0.000 0.249 176 K C -0.012 176.594 176.600 0.010 0.000 0.942 176 K CA -0.458 55.827 56.287 -0.003 0.000 0.816 176 K CB 1.629 34.108 32.500 -0.034 0.000 1.155 176 K HN 0.141 nan 8.250 nan 0.000 0.428 177 T N 3.511 118.073 114.554 0.014 0.000 2.737 177 T HA 0.386 4.706 4.350 -0.051 0.000 0.296 177 T C 0.399 175.080 174.700 -0.032 0.000 0.922 177 T CA -0.083 62.042 62.100 0.042 0.000 1.079 177 T CB -0.122 68.789 68.868 0.071 0.000 0.892 177 T HN 0.291 nan 8.240 nan 0.000 0.514 178 I N 3.631 124.157 120.570 -0.073 0.000 2.439 178 I HA 0.323 4.462 4.170 -0.051 0.000 0.285 178 I C -0.475 175.421 176.117 -0.368 0.000 1.021 178 I CA -1.067 60.109 61.300 -0.207 0.000 1.091 178 I CB 1.928 39.807 38.000 -0.201 0.000 1.242 178 I HN 0.266 nan 8.210 nan 0.000 0.439 179 V N 8.330 127.969 119.914 -0.458 0.000 2.333 179 V HA 0.306 4.395 4.120 -0.051 0.000 0.274 179 V C -2.056 173.557 176.094 -0.801 0.000 1.028 179 V CA -1.691 60.181 62.300 -0.714 0.000 0.851 179 V CB 1.130 32.613 31.823 -0.567 0.000 1.000 179 V HN 0.539 nan 8.190 nan 0.000 0.456 180 P HA 0.261 nan 4.420 nan 0.000 0.282 180 P C -0.870 176.143 177.300 -0.480 0.000 1.262 180 P CA -0.106 62.629 63.100 -0.609 0.000 0.773 180 P CB 1.592 32.971 31.700 -0.535 0.000 0.879 181 V N 5.836 125.527 119.914 -0.373 0.000 2.376 181 V HA 0.285 4.375 4.120 -0.051 0.000 0.287 181 V C 0.751 176.738 176.094 -0.179 0.000 1.015 181 V CA -0.643 61.483 62.300 -0.289 0.000 0.834 181 V CB 1.558 33.127 31.823 -0.423 0.000 1.001 181 V HN 0.380 nan 8.190 nan 0.000 0.428 182 R N 3.022 123.448 120.500 -0.124 0.000 4.138 182 R HA 0.166 4.476 4.340 -0.051 0.000 0.206 182 R C 0.588 176.802 176.300 -0.143 0.000 1.667 182 R CA -0.179 55.855 56.100 -0.111 0.000 1.481 182 R CB -0.212 30.043 30.300 -0.076 0.000 1.388 182 R HN 0.914 nan 8.270 nan 0.000 0.776 183 C N -1.306 117.909 119.300 -0.142 0.000 2.336 183 C HA 0.351 4.780 4.460 -0.051 0.000 0.332 183 C C 0.131 175.018 174.990 -0.172 0.000 1.375 183 C CA -1.165 57.766 59.018 -0.145 0.000 1.785 183 C CB -1.369 26.307 27.740 -0.107 0.000 2.407 183 C HN 0.364 nan 8.230 nan 0.000 0.562 184 E N 1.119 121.134 120.200 -0.309 0.000 2.452 184 E HA 0.333 4.652 4.350 -0.051 0.000 0.261 184 E C 1.561 177.853 176.600 -0.513 0.000 0.987 184 E CA 0.903 57.034 56.400 -0.447 0.000 0.926 184 E CB 0.513 29.738 29.700 -0.793 0.000 0.934 184 E HN 0.589 nan 8.360 nan 0.000 0.452 185 G N 2.443 111.085 108.800 -0.263 0.000 2.501 185 G HA2 -0.254 3.675 3.960 -0.051 0.000 0.220 185 G HA3 -0.254 3.675 3.960 -0.051 0.000 0.220 185 G C 0.949 175.786 174.900 -0.104 0.000 1.114 185 G CA 0.708 45.729 45.100 -0.132 0.000 0.757 185 G HN 0.633 nan 8.290 nan 0.000 0.559 186 F N 0.276 120.211 119.950 -0.024 0.000 2.710 186 F HA 0.449 4.942 4.527 -0.058 0.000 0.298 186 F C 1.172 176.961 175.800 -0.019 0.000 1.137 186 F CA -1.158 56.829 58.000 -0.021 0.000 1.444 186 F CB -0.115 38.871 39.000 -0.024 0.000 1.111 186 F HN -0.149 nan 8.300 nan 0.000 0.580 187 R N 1.545 121.832 120.500 -0.355 0.000 2.490 187 R HA 0.459 4.768 4.340 -0.051 0.000 0.280 187 R C 0.949 177.194 176.300 -0.092 0.000 1.077 187 R CA 0.293 56.281 56.100 -0.186 0.000 1.065 187 R CB 0.227 30.344 30.300 -0.305 0.000 1.003 187 R HN 0.494 nan 8.270 nan 0.000 0.470 188 G N 0.315 109.094 108.800 -0.035 0.000 2.645 188 G HA2 -0.298 3.632 3.960 -0.051 0.000 0.246 188 G HA3 -0.298 3.632 3.960 -0.051 0.000 0.246 188 G C 0.338 175.243 174.900 0.008 0.000 1.322 188 G CA -0.104 44.985 45.100 -0.019 0.000 0.898 188 G HN 0.792 nan 8.290 nan 0.000 0.573 189 V N -3.504 116.419 119.914 0.015 0.000 3.398 189 V HA 0.717 4.806 4.120 -0.051 0.000 0.298 189 V C 0.657 176.780 176.094 0.048 0.000 1.496 189 V CA 1.654 63.977 62.300 0.038 0.000 1.044 189 V CB -0.268 31.585 31.823 0.051 0.000 0.880 189 V HN 2.559 nan 8.190 nan 0.000 0.443 190 S N -0.941 114.768 115.700 0.014 0.000 2.671 190 S HA 0.335 4.775 4.470 -0.051 0.000 0.270 190 S C 0.154 174.655 174.600 -0.165 0.000 1.166 190 S CA -0.043 58.154 58.200 -0.003 0.000 0.868 190 S CB 1.364 64.635 63.200 0.119 0.000 1.190 190 S HN 0.044 nan 8.310 nan 0.000 0.494 191 Q N 1.012 120.603 119.800 -0.348 0.000 2.234 191 Q HA 0.005 4.314 4.340 -0.051 0.000 0.206 191 Q C 2.101 177.573 176.000 -0.881 0.000 0.980 191 Q CA 1.697 57.118 55.803 -0.637 0.000 0.869 191 Q CB -0.489 27.701 28.738 -0.914 0.000 0.912 191 Q HN 0.630 nan 8.270 nan 0.000 0.436 192 S N 0.029 115.341 115.700 -0.646 0.000 2.359 192 S HA -0.157 4.283 4.470 -0.051 0.000 0.224 192 S C 1.634 176.135 174.600 -0.166 0.000 1.035 192 S CA 1.092 59.107 58.200 -0.308 0.000 1.018 192 S CB -0.216 63.117 63.200 0.222 0.000 0.876 192 S HN 0.398 nan 8.310 nan 0.000 0.448 193 L N 1.578 122.738 121.223 -0.106 0.000 2.201 193 L HA 0.185 4.494 4.340 -0.051 0.000 0.212 193 L C 2.227 179.018 176.870 -0.131 0.000 1.105 193 L CA 1.663 56.465 54.840 -0.064 0.000 0.775 193 L CB -1.183 40.835 42.059 -0.068 0.000 0.913 193 L HN 0.382 nan 8.230 nan 0.000 0.440 194 G N -1.602 107.060 108.800 -0.230 0.000 2.422 194 G HA2 -0.294 3.635 3.960 -0.051 0.000 0.218 194 G HA3 -0.294 3.635 3.960 -0.051 0.000 0.218 194 G C 1.297 176.130 174.900 -0.112 0.000 1.146 194 G CA 1.139 46.119 45.100 -0.200 0.000 0.769 194 G HN 0.602 nan 8.290 nan 0.000 0.547 195 H N -1.396 117.640 119.070 -0.057 0.000 2.321 195 H HA -0.103 4.423 4.556 -0.050 0.000 0.300 195 H C 2.509 177.823 175.328 -0.024 0.000 1.087 195 H CA 1.232 57.282 56.048 0.003 0.000 1.319 195 H CB -0.080 29.735 29.762 0.090 0.000 1.379 195 H HN 0.276 nan 8.280 nan 0.000 0.501 196 H N 1.037 119.975 119.070 -0.220 0.000 2.321 196 H HA -0.094 4.431 4.556 -0.052 0.000 0.300 196 H C 2.237 177.395 175.328 -0.283 0.000 1.087 196 H CA 1.547 57.203 56.048 -0.653 0.000 1.319 196 H CB -0.284 29.028 29.762 -0.749 0.000 1.379 196 H HN 0.318 nan 8.280 nan 0.000 0.501 197 I N 0.129 120.689 120.570 -0.017 0.000 2.226 197 I HA -0.264 3.875 4.170 -0.051 0.000 0.245 197 I C 2.771 178.953 176.117 0.108 0.000 1.100 197 I CA 1.091 62.384 61.300 -0.012 0.000 1.374 197 I CB -0.395 37.570 38.000 -0.059 0.000 1.057 197 I HN 0.251 nan 8.210 nan 0.000 0.413 198 A N 0.587 123.507 122.820 0.167 0.000 1.930 198 A HA -0.193 4.096 4.320 -0.051 0.000 0.217 198 A C 2.087 179.849 177.584 0.296 0.000 1.175 198 A CA 1.698 53.956 52.037 0.369 0.000 0.627 198 A CB -0.807 18.379 19.000 0.309 0.000 0.815 198 A HN 0.469 nan 8.150 nan 0.000 0.443 199 N N -0.199 118.611 118.700 0.183 0.000 2.106 199 N HA -0.148 4.562 4.740 -0.051 0.000 0.188 199 N C 0.919 176.532 175.510 0.171 0.000 1.029 199 N CA 1.438 54.592 53.050 0.173 0.000 0.848 199 N CB -0.228 38.363 38.487 0.173 0.000 1.007 199 N HN 0.371 nan 8.380 nan 0.000 0.423 200 D N 0.925 121.418 120.400 0.155 0.000 2.178 200 D HA -0.056 4.554 4.640 -0.051 0.000 0.201 200 D C 1.804 178.226 176.300 0.203 0.000 0.980 200 D CA 0.544 54.620 54.000 0.127 0.000 0.842 200 D CB -0.209 40.641 40.800 0.083 0.000 0.948 200 D HN 0.238 nan 8.370 nan 0.000 0.472 201 A N 0.268 123.270 122.820 0.302 0.000 1.930 201 A HA -0.095 4.194 4.320 -0.051 0.000 0.217 201 A C 2.444 180.366 177.584 0.562 0.000 1.175 201 A CA 0.899 53.207 52.037 0.452 0.000 0.627 201 A CB -0.617 18.602 19.000 0.365 0.000 0.815 201 A HN 0.132 nan 8.150 nan 0.000 0.443 202 V N 0.442 120.645 119.914 0.481 0.000 2.295 202 V HA -0.264 3.825 4.120 -0.051 0.000 0.246 202 V C 2.694 178.929 176.094 0.235 0.000 1.049 202 V CA 2.230 64.712 62.300 0.304 0.000 1.024 202 V CB -0.825 31.034 31.823 0.061 0.000 0.648 202 V HN 0.636 nan 8.190 nan 0.000 0.447 203 R N 0.367 120.955 120.500 0.147 0.000 2.097 203 R HA -0.220 4.089 4.340 -0.051 0.000 0.236 203 R C 2.005 178.298 176.300 -0.011 0.000 1.135 203 R CA 2.479 58.567 56.100 -0.019 0.000 0.934 203 R CB -0.697 29.474 30.300 -0.215 0.000 0.846 203 R HN 0.539 nan 8.270 nan 0.000 0.431 204 D N -1.496 118.904 120.400 -0.001 0.000 2.224 204 D HA -0.147 4.462 4.640 -0.051 0.000 0.205 204 D C 1.319 177.402 176.300 -0.363 0.000 0.965 204 D CA 1.090 54.964 54.000 -0.211 0.000 0.852 204 D CB -0.076 40.560 40.800 -0.273 0.000 0.947 204 D HN 0.415 nan 8.370 nan 0.000 0.494 205 W N -0.477 120.870 121.300 0.078 0.000 2.868 205 W HA 0.171 4.804 4.660 -0.045 0.000 0.320 205 W C 1.717 178.291 176.519 0.091 0.000 1.076 205 W CA -0.131 57.258 57.345 0.074 0.000 1.576 205 W CB 0.501 29.998 29.460 0.061 0.000 1.030 205 W HN -0.253 nan 8.180 nan 0.000 0.558 206 V N -0.815 119.268 119.914 0.281 0.000 3.103 206 V HA 0.001 4.090 4.120 -0.051 0.000 0.229 206 V C 1.557 177.735 176.094 0.139 0.000 1.304 206 V CA 0.237 62.655 62.300 0.197 0.000 1.298 206 V CB -0.570 31.360 31.823 0.179 0.000 1.093 206 V HN -0.125 nan 8.190 nan 0.000 0.489 207 L N 1.955 123.275 121.223 0.161 0.000 2.187 207 L HA 0.020 4.329 4.340 -0.051 0.000 0.213 207 L C 1.970 178.965 176.870 0.209 0.000 1.100 207 L CA 2.313 57.270 54.840 0.195 0.000 0.765 207 L CB -0.787 41.448 42.059 0.293 0.000 0.904 207 L HN 0.358 nan 8.230 nan 0.000 0.437 208 G N -1.957 106.955 108.800 0.188 0.000 3.042 208 G HA2 -0.120 3.810 3.960 -0.051 0.000 0.212 208 G HA3 -0.120 3.810 3.960 -0.051 0.000 0.212 208 G C 1.545 176.520 174.900 0.125 0.000 1.166 208 G CA 0.148 45.365 45.100 0.195 0.000 0.767 208 G HN 0.330 nan 8.290 nan 0.000 0.546 209 K N 0.741 121.199 120.400 0.096 0.000 2.152 209 K HA -0.067 4.223 4.320 -0.051 0.000 0.206 209 K C 1.529 178.166 176.600 0.062 0.000 1.048 209 K CA 0.749 57.079 56.287 0.072 0.000 0.933 209 K CB 0.073 32.614 32.500 0.068 0.000 0.721 209 K HN 0.119 nan 8.250 nan 0.000 0.447 210 R N 0.388 120.922 120.500 0.056 0.000 2.609 210 R HA 0.070 4.379 4.340 -0.051 0.000 0.326 210 R C 0.093 176.429 176.300 0.060 0.000 1.090 210 R CA 0.001 56.127 56.100 0.044 0.000 1.072 210 R CB 0.417 30.724 30.300 0.011 0.000 1.330 210 R HN 0.171 nan 8.270 nan 0.000 0.572 211 D N 2.124 122.583 120.400 0.098 0.000 2.144 211 D HA -0.175 4.435 4.640 -0.051 0.000 0.200 211 D C 1.504 177.865 176.300 0.103 0.000 0.978 211 D CA 1.402 55.485 54.000 0.138 0.000 0.833 211 D CB 0.227 41.137 40.800 0.183 0.000 0.961 211 D HN 0.573 nan 8.370 nan 0.000 0.470 212 E N 0.252 120.499 120.200 0.077 0.000 2.479 212 E HA -0.011 4.308 4.350 -0.051 0.000 0.193 212 E C 0.005 176.640 176.600 0.059 0.000 1.049 212 E CA -0.232 56.206 56.400 0.063 0.000 0.870 212 E CB 0.161 29.891 29.700 0.051 0.000 0.944 212 E HN -0.083 nan 8.360 nan 0.000 0.492 213 D N 1.733 122.170 120.400 0.062 0.000 2.295 213 D HA 0.035 4.644 4.640 -0.051 0.000 0.248 213 D C 0.282 176.627 176.300 0.075 0.000 1.154 213 D CA -0.102 53.935 54.000 0.063 0.000 0.857 213 D CB 1.585 42.421 40.800 0.061 0.000 1.117 213 D HN 0.120 nan 8.370 nan 0.000 0.468 214 T N -0.973 113.625 114.554 0.074 0.000 3.132 214 T HA 0.036 4.355 4.350 -0.051 0.000 0.274 214 T C 1.347 176.099 174.700 0.087 0.000 1.011 214 T CA 0.045 62.193 62.100 0.081 0.000 0.899 214 T CB -0.188 68.716 68.868 0.060 0.000 1.089 214 T HN 0.345 nan 8.240 nan 0.000 0.543 215 T N -0.719 113.892 114.554 0.095 0.000 3.085 215 T HA 0.190 4.509 4.350 -0.051 0.000 0.263 215 T C 0.358 175.118 174.700 0.100 0.000 1.127 215 T CA -0.384 61.765 62.100 0.081 0.000 1.103 215 T CB -0.710 68.201 68.868 0.072 0.000 0.921 215 T HN 0.374 nan 8.240 nan 0.000 0.510 216 F N 3.401 123.360 119.950 0.016 0.000 2.533 216 F HA 0.499 4.996 4.527 -0.050 0.000 0.378 216 F C 0.544 176.353 175.800 0.014 0.000 1.070 216 F CA -1.846 56.163 58.000 0.016 0.000 1.172 216 F CB -0.072 38.937 39.000 0.014 0.000 1.085 216 F HN 0.208 nan 8.300 nan 0.000 0.552 217 A N 5.907 128.363 122.820 -0.606 0.000 2.350 217 A HA 0.466 4.756 4.320 -0.051 0.000 0.293 217 A C 0.048 177.257 177.584 -0.626 0.000 1.231 217 A CA -0.166 51.609 52.037 -0.437 0.000 0.883 217 A CB -0.625 18.193 19.000 -0.302 0.000 1.133 217 A HN 0.825 nan 8.150 nan 0.000 0.533 218 S N 2.127 117.671 115.700 -0.261 0.000 2.632 218 S HA 0.706 5.145 4.470 -0.051 0.000 0.267 218 S C 0.367 174.924 174.600 -0.071 0.000 1.276 218 S CA 0.094 58.249 58.200 -0.075 0.000 0.998 218 S CB 1.179 64.444 63.200 0.108 0.000 0.953 218 S HN 1.297 nan 8.310 nan 0.000 0.547 219 T N -2.964 111.580 114.554 -0.016 0.000 2.901 219 T HA 0.556 4.875 4.350 -0.051 0.000 0.293 219 T C -2.497 172.141 174.700 -0.104 0.000 1.084 219 T CA -2.042 60.026 62.100 -0.054 0.000 1.008 219 T CB 1.573 70.442 68.868 0.002 0.000 1.170 219 T HN 0.368 nan 8.240 nan 0.000 0.509 220 P HA -0.033 nan 4.420 nan 0.000 0.231 220 P C -0.013 177.080 177.300 -0.346 0.000 1.158 220 P CA 0.818 63.681 63.100 -0.396 0.000 0.763 220 P CB -0.224 31.118 31.700 -0.597 0.000 0.805 221 Y N -0.699 119.663 120.300 0.104 0.000 2.584 221 Y HA 0.255 4.775 4.550 -0.051 0.000 0.254 221 Y C 0.426 176.319 175.900 -0.012 0.000 1.177 221 Y CA -1.403 56.674 58.100 -0.040 0.000 1.216 221 Y CB -0.483 37.872 38.460 -0.176 0.000 1.172 221 Y HN -0.142 nan 8.280 nan 0.000 0.529 222 D N 0.754 121.266 120.400 0.187 0.000 2.390 222 D HA 0.307 4.916 4.640 -0.051 0.000 0.249 222 D C -0.167 176.240 176.300 0.179 0.000 1.144 222 D CA 0.449 54.555 54.000 0.177 0.000 0.880 222 D CB 2.144 43.068 40.800 0.206 0.000 1.182 222 D HN -0.062 nan 8.370 nan 0.000 0.451 223 V N 0.518 120.510 119.914 0.129 0.000 3.160 223 V HA 0.842 4.931 4.120 -0.051 0.000 0.310 223 V C -1.185 174.946 176.094 0.062 0.000 1.181 223 V CA -0.729 61.636 62.300 0.108 0.000 1.047 223 V CB 2.303 34.180 31.823 0.090 0.000 1.068 223 V HN 0.694 nan 8.190 nan 0.000 0.441 224 A N 2.620 125.456 122.820 0.026 0.000 2.455 224 A HA 0.808 5.098 4.320 -0.051 0.000 0.300 224 A C -1.171 176.403 177.584 -0.018 0.000 1.040 224 A CA -0.509 51.539 52.037 0.019 0.000 0.697 224 A CB 1.208 20.201 19.000 -0.012 0.000 1.265 224 A HN 0.673 nan 8.150 nan 0.000 0.407 225 I N 3.403 123.982 120.570 0.014 0.000 2.396 225 I HA 0.198 4.337 4.170 -0.051 0.000 0.289 225 I C -0.520 175.580 176.117 -0.028 0.000 1.056 225 I CA -0.146 61.156 61.300 0.003 0.000 1.365 225 I CB 0.599 38.606 38.000 0.013 0.000 1.407 225 I HN 0.368 nan 8.210 nan 0.000 0.509 226 I N 5.732 126.248 120.570 -0.090 0.000 2.339 226 I HA 0.317 4.456 4.170 -0.051 0.000 0.290 226 I C 0.878 176.893 176.117 -0.170 0.000 0.994 226 I CA -0.403 60.763 61.300 -0.223 0.000 1.191 226 I CB 0.662 38.441 38.000 -0.367 0.000 1.343 226 I HN 0.870 nan 8.210 nan 0.000 0.458 227 G N 4.705 113.366 108.800 -0.232 0.000 2.341 227 G HA2 -0.176 3.754 3.960 -0.051 0.000 0.278 227 G HA3 -0.176 3.754 3.960 -0.051 0.000 0.278 227 G C -0.449 174.213 174.900 -0.395 0.000 1.111 227 G CA -0.230 44.656 45.100 -0.357 0.000 0.982 227 G HN 0.702 nan 8.290 nan 0.000 0.502 228 D N -0.783 119.262 120.400 -0.592 0.000 2.736 228 D HA 0.435 5.045 4.640 -0.051 0.000 0.243 228 D C 0.336 176.321 176.300 -0.525 0.000 1.304 228 D CA -0.782 53.012 54.000 -0.342 0.000 0.934 228 D CB 0.790 41.493 40.800 -0.160 0.000 1.382 228 D HN 0.103 nan 8.370 nan 0.000 0.571 229 Y N 2.461 122.742 120.300 -0.031 0.000 2.493 229 Y HA 0.171 4.692 4.550 -0.049 0.000 0.275 229 Y C 1.151 176.967 175.900 -0.140 0.000 1.183 229 Y CA -0.445 57.612 58.100 -0.073 0.000 1.258 229 Y CB -0.358 38.064 38.460 -0.063 0.000 1.108 229 Y HN 0.434 nan 8.280 nan 0.000 0.521 230 N N 0.896 119.515 118.700 -0.135 0.000 2.725 230 N HA -0.182 4.528 4.740 -0.051 0.000 0.251 230 N C -1.049 174.275 175.510 -0.311 0.000 1.031 230 N CA 0.119 52.993 53.050 -0.294 0.000 0.720 230 N CB -0.972 37.245 38.487 -0.450 0.000 0.930 230 N HN 0.105 nan 8.380 nan 0.000 0.543 231 I N 0.536 120.953 120.570 -0.256 0.000 2.581 231 I HA 0.177 4.316 4.170 -0.051 0.000 0.285 231 I C 1.968 177.865 176.117 -0.367 0.000 1.129 231 I CA 1.335 62.428 61.300 -0.345 0.000 1.397 231 I CB -0.550 37.184 38.000 -0.444 0.000 1.399 231 I HN 0.548 nan 8.210 nan 0.000 0.537 232 G N 5.213 113.556 108.800 -0.763 0.000 2.168 232 G HA2 -0.160 3.769 3.960 -0.051 0.000 0.257 232 G HA3 -0.160 3.769 3.960 -0.051 0.000 0.257 232 G C 0.999 175.712 174.900 -0.311 0.000 0.997 232 G CA 0.588 45.273 45.100 -0.691 0.000 0.708 232 G HN 1.683 nan 8.290 nan 0.000 0.520 233 G N -1.183 107.413 108.800 -0.341 0.000 2.141 233 G HA2 -0.237 3.693 3.960 -0.051 0.000 0.231 233 G HA3 -0.237 3.693 3.960 -0.051 0.000 0.231 233 G C 0.790 175.628 174.900 -0.104 0.000 0.984 233 G CA 0.909 45.935 45.100 -0.123 0.000 0.660 233 G HN 0.573 nan 8.290 nan 0.000 0.525 234 D N 0.506 120.782 120.400 -0.206 0.000 2.172 234 D HA -0.085 4.524 4.640 -0.051 0.000 0.196 234 D C 2.568 178.821 176.300 -0.077 0.000 0.999 234 D CA 1.873 55.717 54.000 -0.260 0.000 0.856 234 D CB -0.332 40.060 40.800 -0.681 0.000 0.934 234 D HN 0.788 nan 8.370 nan 0.000 0.453 235 A N -0.075 122.665 122.820 -0.133 0.000 2.016 235 A HA -0.096 4.194 4.320 -0.051 0.000 0.217 235 A C 1.933 179.601 177.584 0.140 0.000 1.162 235 A CA 0.424 52.447 52.037 -0.024 0.000 0.662 235 A CB -0.659 18.265 19.000 -0.127 0.000 0.812 235 A HN 0.200 nan 8.150 nan 0.000 0.450 236 W N 0.625 121.980 121.300 0.091 0.000 2.381 236 W HA -0.010 4.619 4.660 -0.051 0.000 0.301 236 W C 2.280 178.859 176.519 0.100 0.000 1.205 236 W CA 0.987 58.390 57.345 0.096 0.000 1.285 236 W CB -1.367 28.156 29.460 0.106 0.000 1.133 236 W HN 0.309 nan 8.180 nan 0.000 0.521 237 S N -0.034 115.853 115.700 0.312 0.000 2.507 237 S HA -0.084 4.355 4.470 -0.051 0.000 0.235 237 S C 1.877 176.584 174.600 0.178 0.000 0.988 237 S CA 1.222 59.549 58.200 0.211 0.000 0.944 237 S CB -0.054 63.248 63.200 0.170 0.000 0.762 237 S HN 0.101 nan 8.310 nan 0.000 0.526 238 S N 1.070 116.917 115.700 0.245 0.000 2.444 238 S HA 0.098 4.537 4.470 -0.051 0.000 0.223 238 S C 1.836 176.603 174.600 0.278 0.000 1.054 238 S CA 0.024 58.439 58.200 0.358 0.000 0.947 238 S CB -0.142 63.224 63.200 0.277 0.000 0.850 238 S HN 0.488 nan 8.310 nan 0.000 0.527 239 R N 1.492 122.115 120.500 0.205 0.000 2.096 239 R HA -0.093 4.217 4.340 -0.051 0.000 0.240 239 R C 2.268 178.654 176.300 0.143 0.000 1.139 239 R CA 1.718 57.916 56.100 0.164 0.000 0.952 239 R CB -0.597 29.826 30.300 0.205 0.000 0.854 239 R HN 0.427 nan 8.270 nan 0.000 0.436 240 I N 0.772 121.434 120.570 0.155 0.000 2.248 240 I HA -0.312 3.827 4.170 -0.051 0.000 0.248 240 I C 1.868 178.055 176.117 0.116 0.000 1.107 240 I CA 1.402 62.780 61.300 0.129 0.000 1.373 240 I CB 0.024 38.112 38.000 0.148 0.000 1.055 240 I HN 0.331 nan 8.210 nan 0.000 0.418 241 L N -0.002 121.277 121.223 0.093 0.000 2.027 241 L HA -0.208 4.101 4.340 -0.051 0.000 0.206 241 L C 2.529 179.443 176.870 0.073 0.000 1.074 241 L CA 1.166 56.034 54.840 0.047 0.000 0.745 241 L CB -0.698 41.286 42.059 -0.124 0.000 0.898 241 L HN 0.272 nan 8.230 nan 0.000 0.433 242 L N -0.293 120.991 121.223 0.101 0.000 2.042 242 L HA -0.219 4.091 4.340 -0.051 0.000 0.210 242 L C 2.567 179.436 176.870 -0.001 0.000 1.076 242 L CA 1.426 56.291 54.840 0.042 0.000 0.749 242 L CB -0.525 41.539 42.059 0.010 0.000 0.893 242 L HN 0.308 nan 8.230 nan 0.000 0.432 243 E N -0.183 120.032 120.200 0.024 0.000 2.208 243 E HA -0.191 4.129 4.350 -0.051 0.000 0.193 243 E C 1.999 178.601 176.600 0.003 0.000 0.988 243 E CA 0.682 57.086 56.400 0.006 0.000 0.828 243 E CB 0.017 29.736 29.700 0.032 0.000 0.763 243 E HN 0.531 nan 8.360 nan 0.000 0.478 244 E N 0.541 120.765 120.200 0.039 0.000 2.204 244 E HA -0.124 4.195 4.350 -0.051 0.000 0.194 244 E C 1.736 178.344 176.600 0.012 0.000 0.989 244 E CA 0.590 57.020 56.400 0.049 0.000 0.824 244 E CB -0.011 29.764 29.700 0.125 0.000 0.756 244 E HN 0.145 nan 8.360 nan 0.000 0.477 245 M N -0.632 118.964 119.600 -0.007 0.000 2.628 245 M HA 0.056 4.505 4.480 -0.051 0.000 0.232 245 M C 0.780 176.993 176.300 -0.146 0.000 1.128 245 M CA 0.849 56.118 55.300 -0.051 0.000 1.040 245 M CB 0.357 32.937 32.600 -0.032 0.000 1.608 245 M HN 0.233 nan 8.290 nan 0.000 0.507 246 G N 0.764 109.471 108.800 -0.154 0.000 2.176 246 G HA2 -0.238 3.691 3.960 -0.051 0.000 0.253 246 G HA3 -0.238 3.691 3.960 -0.051 0.000 0.253 246 G C 0.001 174.717 174.900 -0.305 0.000 0.979 246 G CA 0.170 45.117 45.100 -0.255 0.000 0.641 246 G HN 0.458 nan 8.290 nan 0.000 0.530 247 L N -0.432 120.653 121.223 -0.231 0.000 2.439 247 L HA 0.623 4.932 4.340 -0.051 0.000 0.259 247 L C 1.062 177.901 176.870 -0.051 0.000 1.129 247 L CA -0.883 53.843 54.840 -0.191 0.000 0.803 247 L CB 1.074 42.994 42.059 -0.232 0.000 1.161 247 L HN 0.171 nan 8.230 nan 0.000 0.462 248 R N 0.654 121.166 120.500 0.020 0.000 2.288 248 R HA 0.371 4.680 4.340 -0.051 0.000 0.326 248 R C -1.409 174.938 176.300 0.078 0.000 0.959 248 R CA -0.550 55.590 56.100 0.066 0.000 0.834 248 R CB 0.855 31.221 30.300 0.111 0.000 1.157 248 R HN 0.640 nan 8.270 nan 0.000 0.470 249 C N 5.093 124.436 119.300 0.072 0.000 2.322 249 C HA 0.138 4.568 4.460 -0.051 0.000 0.343 249 C C 1.859 176.911 174.990 0.103 0.000 1.190 249 C CA -0.804 58.260 59.018 0.078 0.000 1.704 249 C CB 0.018 27.801 27.740 0.073 0.000 2.293 249 C HN 0.740 nan 8.230 nan 0.000 0.523 250 V N 2.600 122.579 119.914 0.108 0.000 2.591 250 V HA 0.044 4.134 4.120 -0.051 0.000 0.249 250 V C 1.291 177.432 176.094 0.079 0.000 1.053 250 V CA 1.836 64.196 62.300 0.101 0.000 1.068 250 V CB -0.471 31.390 31.823 0.062 0.000 0.689 250 V HN 0.977 nan 8.190 nan 0.000 0.462 251 A N -0.859 122.025 122.820 0.108 0.000 2.556 251 A HA 0.751 5.040 4.320 -0.051 0.000 0.294 251 A C -0.894 176.806 177.584 0.193 0.000 1.091 251 A CA -0.526 51.607 52.037 0.159 0.000 0.704 251 A CB 1.778 20.948 19.000 0.283 0.000 1.300 251 A HN 0.206 nan 8.150 nan 0.000 0.406 252 Q N 0.541 120.451 119.800 0.184 0.000 2.320 252 Q HA 0.321 4.630 4.340 -0.051 0.000 0.268 252 Q C -1.973 174.109 176.000 0.136 0.000 1.023 252 Q CA -0.192 55.697 55.803 0.145 0.000 0.744 252 Q CB 1.414 30.211 28.738 0.099 0.000 1.246 252 Q HN 0.682 nan 8.270 nan 0.000 0.462 253 W N 2.879 124.081 121.300 -0.164 0.000 2.433 253 W HA 0.220 4.850 4.660 -0.050 0.000 0.331 253 W C 0.853 177.175 176.519 -0.328 0.000 1.110 253 W CA 0.096 57.313 57.345 -0.213 0.000 1.450 253 W CB 0.505 29.839 29.460 -0.211 0.000 1.348 253 W HN 0.872 nan 8.180 nan 0.000 0.415 254 S N 1.127 116.741 115.700 -0.144 0.000 1.356 254 S HA -0.189 4.250 4.470 -0.051 0.000 0.247 254 S C 1.045 175.627 174.600 -0.029 0.000 0.644 254 S CA 1.364 59.506 58.200 -0.098 0.000 1.137 254 S CB -1.598 61.660 63.200 0.097 0.000 1.260 254 S HN 0.756 nan 8.310 nan 0.000 0.500 255 G N 1.551 110.318 108.800 -0.054 0.000 2.298 255 G HA2 0.360 4.289 3.960 -0.051 0.000 0.263 255 G HA3 0.360 4.289 3.960 -0.051 0.000 0.263 255 G C 0.178 175.061 174.900 -0.028 0.000 1.229 255 G CA 1.026 46.103 45.100 -0.038 0.000 0.976 255 G HN 0.784 nan 8.290 nan 0.000 0.459 256 D N 0.347 120.787 120.400 0.067 0.000 2.911 256 D HA -0.134 4.475 4.640 -0.051 0.000 0.227 256 D C 1.052 177.446 176.300 0.157 0.000 1.164 256 D CA 1.606 55.734 54.000 0.213 0.000 0.782 256 D CB -1.101 39.915 40.800 0.360 0.000 1.094 256 D HN 0.810 nan 8.370 nan 0.000 0.425 257 G N -0.475 108.358 108.800 0.055 0.000 2.444 257 G HA2 0.525 4.454 3.960 -0.051 0.000 0.268 257 G HA3 0.525 4.454 3.960 -0.051 0.000 0.268 257 G C 0.059 174.952 174.900 -0.011 0.000 1.203 257 G CA 0.201 45.292 45.100 -0.015 0.000 0.835 257 G HN 0.569 nan 8.290 nan 0.000 0.543 258 S N 1.017 116.698 115.700 -0.031 0.000 2.648 258 S HA 0.406 4.845 4.470 -0.051 0.000 0.305 258 S C 1.230 175.784 174.600 -0.076 0.000 1.094 258 S CA -0.805 57.386 58.200 -0.015 0.000 0.983 258 S CB 1.820 65.033 63.200 0.021 0.000 1.101 258 S HN 0.576 nan 8.310 nan 0.000 0.514 259 I N 1.410 121.954 120.570 -0.043 0.000 2.315 259 I HA -0.161 3.978 4.170 -0.051 0.000 0.248 259 I C 2.311 178.388 176.117 -0.068 0.000 1.117 259 I CA 1.742 63.003 61.300 -0.065 0.000 1.404 259 I CB -0.267 37.733 38.000 0.001 0.000 1.071 259 I HN 0.896 nan 8.210 nan 0.000 0.419 260 S N -0.289 115.391 115.700 -0.033 0.000 2.423 260 S HA -0.173 4.267 4.470 -0.051 0.000 0.231 260 S C 1.746 176.310 174.600 -0.059 0.000 1.014 260 S CA 1.009 59.191 58.200 -0.030 0.000 0.965 260 S CB -0.472 62.729 63.200 0.002 0.000 0.785 260 S HN 0.558 nan 8.310 nan 0.000 0.495 261 E N 1.096 121.258 120.200 -0.063 0.000 2.077 261 E HA -0.026 4.293 4.350 -0.051 0.000 0.193 261 E C 1.958 178.515 176.600 -0.072 0.000 0.989 261 E CA 1.384 57.749 56.400 -0.059 0.000 0.800 261 E CB -0.297 29.378 29.700 -0.041 0.000 0.746 261 E HN 0.577 nan 8.360 nan 0.000 0.452 262 I N 0.995 121.452 120.570 -0.190 0.000 2.202 262 I HA -0.238 3.901 4.170 -0.051 0.000 0.242 262 I C 2.127 178.221 176.117 -0.039 0.000 1.091 262 I CA 1.152 62.301 61.300 -0.251 0.000 1.368 262 I CB -0.184 37.423 38.000 -0.656 0.000 1.058 262 I HN 0.084 nan 8.210 nan 0.000 0.410 263 E N 0.325 120.485 120.200 -0.067 0.000 2.204 263 E HA -0.215 4.105 4.350 -0.051 0.000 0.195 263 E C 1.859 178.408 176.600 -0.085 0.000 0.990 263 E CA 0.910 57.289 56.400 -0.036 0.000 0.821 263 E CB 0.049 29.733 29.700 -0.025 0.000 0.750 263 E HN 0.254 nan 8.360 nan 0.000 0.477 264 L N 0.301 121.441 121.223 -0.140 0.000 2.418 264 L HA -0.031 4.279 4.340 -0.051 0.000 0.218 264 L C 2.028 178.738 176.870 -0.267 0.000 1.125 264 L CA 1.412 56.070 54.840 -0.303 0.000 0.835 264 L CB -0.641 41.156 42.059 -0.437 0.000 0.953 264 L HN 0.062 nan 8.230 nan 0.000 0.454 265 T N 0.343 114.851 114.554 -0.076 0.000 2.759 265 T HA -0.115 4.204 4.350 -0.051 0.000 0.269 265 T C -0.453 174.152 174.700 -0.160 0.000 1.042 265 T CA 1.212 63.301 62.100 -0.018 0.000 1.140 265 T CB -0.871 68.152 68.868 0.258 0.000 0.864 265 T HN 0.215 nan 8.240 nan 0.000 0.455 266 P HA -0.093 nan 4.420 nan 0.000 0.220 266 P C 1.266 178.348 177.300 -0.364 0.000 1.144 266 P CA 1.026 63.735 63.100 -0.653 0.000 0.800 266 P CB -0.024 31.027 31.700 -1.080 0.000 0.772 267 K N -0.797 119.465 120.400 -0.230 0.000 2.418 267 K HA 0.071 4.360 4.320 -0.051 0.000 0.195 267 K C 1.063 177.663 176.600 0.000 0.000 1.035 267 K CA 0.274 56.510 56.287 -0.085 0.000 1.003 267 K CB -0.827 31.627 32.500 -0.076 0.000 0.793 267 K HN 0.200 nan 8.250 nan 0.000 0.494 268 V N -0.431 119.467 119.914 -0.026 0.000 3.133 268 V HA 0.180 4.269 4.120 -0.051 0.000 0.305 268 V C 1.134 177.263 176.094 0.058 0.000 1.084 268 V CA -0.471 61.857 62.300 0.047 0.000 1.089 268 V CB 0.960 32.802 31.823 0.033 0.000 1.073 268 V HN -0.099 nan 8.190 nan 0.000 0.477 269 K N 0.785 121.245 120.400 0.101 0.000 2.262 269 K HA 0.375 4.665 4.320 -0.051 0.000 0.200 269 K C -0.061 176.579 176.600 0.066 0.000 1.049 269 K CA 0.657 56.998 56.287 0.089 0.000 0.979 269 K CB -0.071 32.519 32.500 0.150 0.000 0.773 269 K HN 0.653 nan 8.250 nan 0.000 0.474 270 L N 0.399 121.686 121.223 0.106 0.000 2.505 270 L HA 0.313 4.622 4.340 -0.051 0.000 0.259 270 L C -1.863 175.051 176.870 0.074 0.000 0.952 270 L CA -0.404 54.486 54.840 0.083 0.000 0.840 270 L CB 2.107 44.228 42.059 0.104 0.000 1.358 270 L HN -0.050 nan 8.230 nan 0.000 0.409 271 N N 4.646 123.387 118.700 0.068 0.000 2.437 271 N HA 0.546 5.256 4.740 -0.051 0.000 0.259 271 N C -1.232 174.329 175.510 0.083 0.000 0.983 271 N CA -0.509 52.554 53.050 0.022 0.000 0.937 271 N CB 1.192 39.662 38.487 -0.028 0.000 1.122 271 N HN 0.479 nan 8.380 nan 0.000 0.499 272 L N 3.363 124.613 121.223 0.046 0.000 2.282 272 L HA 0.322 4.631 4.340 -0.051 0.000 0.287 272 L C -0.428 176.605 176.870 0.271 0.000 1.075 272 L CA -0.736 54.175 54.840 0.117 0.000 0.839 272 L CB 0.633 42.622 42.059 -0.116 0.000 1.219 272 L HN 0.246 nan 8.230 nan 0.000 0.434 273 V N 3.537 123.616 119.914 0.274 0.000 2.408 273 V HA 0.050 4.139 4.120 -0.051 0.000 0.267 273 V C 0.954 177.029 176.094 -0.031 0.000 1.047 273 V CA -0.138 62.221 62.300 0.099 0.000 0.937 273 V CB 0.962 32.828 31.823 0.072 0.000 0.999 273 V HN 0.732 nan 8.190 nan 0.000 0.472 274 H N 3.408 122.296 119.070 -0.302 0.000 2.297 274 H HA 0.060 4.585 4.556 -0.052 0.000 0.317 274 H C 1.185 176.328 175.328 -0.308 0.000 1.062 274 H CA 0.881 56.585 56.048 -0.574 0.000 1.431 274 H CB 0.703 30.131 29.762 -0.558 0.000 1.452 274 H HN 0.615 nan 8.280 nan 0.000 0.565 275 C N 2.740 121.955 119.300 -0.141 0.000 2.383 275 C HA 0.034 4.463 4.460 -0.051 0.000 0.350 275 C C 1.690 176.572 174.990 -0.179 0.000 1.173 275 C CA -0.493 58.434 59.018 -0.152 0.000 1.645 275 C CB -2.290 25.462 27.740 0.020 0.000 2.221 275 C HN 0.611 nan 8.230 nan 0.000 0.528 276 Y N 4.724 124.839 120.300 -0.308 0.000 2.133 276 Y HA -0.088 4.431 4.550 -0.050 0.000 0.287 276 Y C 2.429 178.109 175.900 -0.367 0.000 1.134 276 Y CA 2.211 60.123 58.100 -0.314 0.000 1.133 276 Y CB -0.346 37.967 38.460 -0.244 0.000 0.987 276 Y HN 0.684 nan 8.280 nan 0.000 0.502 277 R N 1.119 121.435 120.500 -0.306 0.000 2.094 277 R HA -0.186 4.123 4.340 -0.051 0.000 0.239 277 R C 2.396 178.439 176.300 -0.429 0.000 1.137 277 R CA 2.492 58.372 56.100 -0.366 0.000 0.943 277 R CB -1.342 28.911 30.300 -0.078 0.000 0.850 277 R HN 0.528 nan 8.270 nan 0.000 0.433 278 S N -1.443 114.018 115.700 -0.398 0.000 2.461 278 S HA 0.022 4.461 4.470 -0.051 0.000 0.228 278 S C 1.606 176.080 174.600 -0.210 0.000 1.005 278 S CA 0.953 58.888 58.200 -0.442 0.000 0.942 278 S CB 0.155 63.004 63.200 -0.585 0.000 0.776 278 S HN 0.256 nan 8.310 nan 0.000 0.514 279 M N 1.929 121.310 119.600 -0.364 0.000 2.300 279 M HA 0.252 4.701 4.480 -0.051 0.000 0.313 279 M C 1.139 177.063 176.300 -0.627 0.000 0.988 279 M CA 0.288 55.381 55.300 -0.344 0.000 1.012 279 M CB -0.378 32.058 32.600 -0.274 0.000 1.586 279 M HN 0.595 nan 8.290 nan 0.000 0.562 280 N N 0.406 118.504 118.700 -1.004 0.000 2.289 280 N HA -0.196 4.514 4.740 -0.051 0.000 0.184 280 N C 1.260 176.212 175.510 -0.930 0.000 1.016 280 N CA 1.609 53.940 53.050 -1.197 0.000 0.872 280 N CB -0.565 36.974 38.487 -1.580 0.000 0.973 280 N HN 0.250 nan 8.380 nan 0.000 0.433 281 Y N 0.026 120.027 120.300 -0.497 0.000 2.133 281 Y HA 0.004 4.523 4.550 -0.051 0.000 0.287 281 Y C 2.210 177.969 175.900 -0.235 0.000 1.134 281 Y CA 0.475 58.362 58.100 -0.355 0.000 1.133 281 Y CB -0.656 37.569 38.460 -0.392 0.000 0.987 281 Y HN 0.113 nan 8.280 nan 0.000 0.502 282 I N -0.411 120.121 120.570 -0.064 0.000 2.439 282 I HA -0.208 3.931 4.170 -0.051 0.000 0.251 282 I C 2.156 178.161 176.117 -0.186 0.000 1.139 282 I CA 1.126 62.397 61.300 -0.048 0.000 1.438 282 I CB -0.509 37.468 38.000 -0.039 0.000 1.085 282 I HN 0.050 nan 8.210 nan 0.000 0.427 283 S N 0.417 115.837 115.700 -0.467 0.000 2.368 283 S HA -0.173 4.267 4.470 -0.051 0.000 0.225 283 S C 2.095 176.415 174.600 -0.465 0.000 1.030 283 S CA 1.234 59.041 58.200 -0.656 0.000 0.999 283 S CB -0.342 62.098 63.200 -1.266 0.000 0.844 283 S HN 0.437 nan 8.310 nan 0.000 0.459 284 R N 0.319 120.590 120.500 -0.381 0.000 2.091 284 R HA -0.120 4.190 4.340 -0.051 0.000 0.238 284 R C 2.441 178.781 176.300 0.066 0.000 1.136 284 R CA 1.520 57.627 56.100 0.011 0.000 0.959 284 R CB -0.519 29.791 30.300 0.017 0.000 0.856 284 R HN 0.574 nan 8.270 nan 0.000 0.437 285 H N 0.753 119.810 119.070 -0.021 0.000 2.321 285 H HA -0.087 4.439 4.556 -0.050 0.000 0.300 285 H C 1.912 177.264 175.328 0.040 0.000 1.087 285 H CA 1.821 57.878 56.048 0.015 0.000 1.319 285 H CB 0.021 29.801 29.762 0.030 0.000 1.379 285 H HN 0.156 nan 8.280 nan 0.000 0.501 286 M N 0.376 119.927 119.600 -0.082 0.000 2.296 286 M HA -0.125 4.325 4.480 -0.051 0.000 0.265 286 M C 2.354 178.676 176.300 0.036 0.000 1.064 286 M CA 1.475 56.792 55.300 0.028 0.000 1.109 286 M CB -0.132 32.542 32.600 0.123 0.000 1.396 286 M HN 0.371 nan 8.290 nan 0.000 0.430 287 E N 0.529 120.765 120.200 0.060 0.000 2.072 287 E HA -0.182 4.138 4.350 -0.051 0.000 0.190 287 E C 1.839 178.439 176.600 -0.001 0.000 0.982 287 E CA 1.011 57.468 56.400 0.094 0.000 0.803 287 E CB 0.300 30.129 29.700 0.214 0.000 0.755 287 E HN 0.334 nan 8.360 nan 0.000 0.453 288 E N 0.773 120.937 120.200 -0.059 0.000 2.028 288 E HA -0.181 4.138 4.350 -0.051 0.000 0.191 288 E C 1.938 178.425 176.600 -0.187 0.000 0.988 288 E CA 1.080 57.423 56.400 -0.095 0.000 0.799 288 E CB -0.254 29.401 29.700 -0.075 0.000 0.755 288 E HN 0.219 nan 8.360 nan 0.000 0.447 289 K N -0.391 119.776 120.400 -0.389 0.000 2.076 289 K HA -0.070 4.219 4.320 -0.051 0.000 0.204 289 K C 1.434 177.728 176.600 -0.510 0.000 1.051 289 K CA 0.851 56.810 56.287 -0.546 0.000 0.949 289 K CB 0.054 31.992 32.500 -0.936 0.000 0.726 289 K HN 0.076 nan 8.250 nan 0.000 0.443 290 Y N -0.720 119.508 120.300 -0.120 0.000 2.458 290 Y HA 0.286 4.805 4.550 -0.052 0.000 0.256 290 Y C 1.183 177.062 175.900 -0.036 0.000 1.159 290 Y CA 0.165 58.231 58.100 -0.057 0.000 1.261 290 Y CB 1.017 39.452 38.460 -0.043 0.000 1.119 290 Y HN 0.322 nan 8.280 nan 0.000 0.524 291 G N 1.118 109.958 108.800 0.066 0.000 2.155 291 G HA2 -0.324 3.605 3.960 -0.051 0.000 0.257 291 G HA3 -0.324 3.605 3.960 -0.051 0.000 0.257 291 G C 0.137 175.071 174.900 0.057 0.000 0.983 291 G CA 0.211 45.337 45.100 0.043 0.000 0.676 291 G HN 0.350 nan 8.290 nan 0.000 0.528 292 I N 3.020 123.645 120.570 0.092 0.000 2.471 292 I HA 0.247 4.387 4.170 -0.051 0.000 0.286 292 I C -1.136 175.034 176.117 0.088 0.000 1.079 292 I CA -1.954 59.391 61.300 0.075 0.000 1.398 292 I CB 0.839 38.883 38.000 0.073 0.000 1.403 292 I HN -0.022 nan 8.210 nan 0.000 0.530 293 P HA 0.133 nan 4.420 nan 0.000 0.276 293 P C -1.364 176.009 177.300 0.121 0.000 1.252 293 P CA -0.270 62.841 63.100 0.018 0.000 0.802 293 P CB 0.830 32.487 31.700 -0.072 0.000 1.035 294 W N 2.098 123.368 121.300 -0.049 0.000 3.033 294 W HA 0.667 5.297 4.660 -0.049 0.000 0.336 294 W C -1.435 175.070 176.519 -0.024 0.000 1.173 294 W CA -1.358 55.960 57.345 -0.045 0.000 1.185 294 W CB 1.063 30.487 29.460 -0.060 0.000 1.425 294 W HN 0.338 nan 8.180 nan 0.000 0.536 295 M N 0.690 120.442 119.600 0.254 0.000 2.501 295 M HA 0.577 5.026 4.480 -0.051 0.000 0.293 295 M C -1.393 175.084 176.300 0.294 0.000 1.192 295 M CA -0.659 54.722 55.300 0.135 0.000 0.886 295 M CB 3.260 35.882 32.600 0.037 0.000 1.710 295 M HN 0.447 nan 8.290 nan 0.000 0.457 296 E N 1.981 122.326 120.200 0.241 0.000 2.313 296 E HA 0.543 4.862 4.350 -0.051 0.000 0.272 296 E C -1.563 175.167 176.600 0.216 0.000 1.038 296 E CA -0.201 56.333 56.400 0.223 0.000 0.863 296 E CB 1.168 30.949 29.700 0.135 0.000 1.060 296 E HN 0.611 nan 8.360 nan 0.000 0.402 297 Y N -0.000 120.323 120.300 0.039 0.000 2.818 297 Y HA 0.639 5.159 4.550 -0.051 0.000 0.322 297 Y C -1.257 174.666 175.900 0.038 0.000 1.323 297 Y CA -1.543 56.561 58.100 0.007 0.000 1.090 297 Y CB 1.295 39.717 38.460 -0.062 0.000 1.328 297 Y HN 0.316 nan 8.280 nan 0.000 0.482 298 N N 0.710 119.414 118.700 0.007 0.000 2.549 298 N HA 0.249 4.958 4.740 -0.051 0.000 0.290 298 N C -2.067 173.572 175.510 0.215 0.000 1.122 298 N CA -0.670 52.298 53.050 -0.137 0.000 0.885 298 N CB 0.566 38.769 38.487 -0.473 0.000 1.455 298 N HN 0.638 nan 8.380 nan 0.000 0.521 299 F N 2.741 122.653 119.950 -0.063 0.000 2.916 299 F HA 0.437 4.934 4.527 -0.051 0.000 0.294 299 F C -0.422 175.115 175.800 -0.438 0.000 1.189 299 F CA -0.798 57.032 58.000 -0.283 0.000 1.369 299 F CB -0.601 38.187 39.000 -0.352 0.000 0.961 299 F HN 0.318 nan 8.300 nan 0.000 0.508 300 F N 0.583 120.469 119.950 -0.106 0.000 2.361 300 F HA 0.584 5.080 4.527 -0.052 0.000 0.364 300 F C 0.804 176.396 175.800 -0.347 0.000 1.117 300 F CA -0.750 57.129 58.000 -0.202 0.000 1.071 300 F CB 0.856 39.745 39.000 -0.184 0.000 1.188 300 F HN 0.239 nan 8.300 nan 0.000 0.464 301 G N 5.201 113.854 108.800 -0.245 0.000 2.733 301 G HA2 -0.162 3.768 3.960 -0.051 0.000 0.686 301 G HA3 -0.162 3.768 3.960 -0.051 0.000 0.686 301 G C -2.151 172.301 174.900 -0.746 0.000 1.373 301 G CA -0.800 43.972 45.100 -0.548 0.000 0.838 301 G HN 0.414 nan 8.290 nan 0.000 0.588 302 P HA -0.135 nan 4.420 nan 0.000 0.215 302 P C 1.867 178.728 177.300 -0.732 0.000 1.157 302 P CA 2.501 64.990 63.100 -1.018 0.000 0.868 302 P CB -0.165 30.468 31.700 -1.778 0.000 0.788 303 T N 0.809 114.990 114.554 -0.622 0.000 2.635 303 T HA -0.140 4.179 4.350 -0.051 0.000 0.267 303 T C 1.875 176.409 174.700 -0.276 0.000 1.040 303 T CA 1.569 63.444 62.100 -0.375 0.000 1.156 303 T CB -0.407 68.289 68.868 -0.286 0.000 0.863 303 T HN 0.154 nan 8.240 nan 0.000 0.430 304 K N 0.712 120.944 120.400 -0.280 0.000 2.103 304 K HA 0.028 4.318 4.320 -0.051 0.000 0.204 304 K C 2.588 179.087 176.600 -0.169 0.000 1.052 304 K CA 1.097 57.270 56.287 -0.191 0.000 0.945 304 K CB -0.888 31.506 32.500 -0.178 0.000 0.722 304 K HN 0.329 nan 8.250 nan 0.000 0.443 305 T N 2.244 116.590 114.554 -0.346 0.000 2.746 305 T HA -0.063 4.256 4.350 -0.051 0.000 0.267 305 T C 2.077 176.563 174.700 -0.356 0.000 1.039 305 T CA 0.992 62.773 62.100 -0.531 0.000 1.142 305 T CB -0.150 67.996 68.868 -1.204 0.000 0.866 305 T HN 0.112 nan 8.240 nan 0.000 0.444 306 I N 0.736 121.151 120.570 -0.257 0.000 2.179 306 I HA -0.167 3.973 4.170 -0.051 0.000 0.242 306 I C 2.795 178.893 176.117 -0.032 0.000 1.088 306 I CA 1.377 62.634 61.300 -0.072 0.000 1.357 306 I CB -0.321 37.654 38.000 -0.041 0.000 1.051 306 I HN 0.347 nan 8.210 nan 0.000 0.409 307 E N 0.663 120.833 120.200 -0.051 0.000 2.070 307 E HA -0.237 4.083 4.350 -0.051 0.000 0.197 307 E C 2.255 178.874 176.600 0.032 0.000 1.004 307 E CA 1.954 58.344 56.400 -0.016 0.000 0.805 307 E CB 0.088 29.763 29.700 -0.041 0.000 0.744 307 E HN 0.379 nan 8.360 nan 0.000 0.451 308 S N 0.648 116.395 115.700 0.078 0.000 2.356 308 S HA -0.116 4.323 4.470 -0.051 0.000 0.223 308 S C 2.025 176.723 174.600 0.162 0.000 1.032 308 S CA 0.917 59.226 58.200 0.182 0.000 1.005 308 S CB -0.258 63.190 63.200 0.413 0.000 0.867 308 S HN 0.262 nan 8.310 nan 0.000 0.449 309 L N 0.965 122.272 121.223 0.139 0.000 2.079 309 L HA -0.123 4.187 4.340 -0.051 0.000 0.210 309 L C 2.748 179.665 176.870 0.078 0.000 1.081 309 L CA 1.245 56.145 54.840 0.100 0.000 0.752 309 L CB -0.383 41.698 42.059 0.035 0.000 0.896 309 L HN 0.234 nan 8.230 nan 0.000 0.433 310 R N -0.527 120.011 120.500 0.063 0.000 2.090 310 R HA -0.051 4.259 4.340 -0.051 0.000 0.228 310 R C 2.366 178.701 176.300 0.059 0.000 1.110 310 R CA 1.134 57.269 56.100 0.057 0.000 0.973 310 R CB -0.297 30.029 30.300 0.043 0.000 0.869 310 R HN 0.333 nan 8.270 nan 0.000 0.440 311 A N 1.146 124.000 122.820 0.056 0.000 1.929 311 A HA -0.080 4.210 4.320 -0.051 0.000 0.216 311 A C 2.095 179.717 177.584 0.064 0.000 1.176 311 A CA 0.960 53.026 52.037 0.047 0.000 0.628 311 A CB -0.308 18.717 19.000 0.041 0.000 0.816 311 A HN 0.134 nan 8.150 nan 0.000 0.444 312 I N -0.163 120.458 120.570 0.084 0.000 2.252 312 I HA -0.231 3.908 4.170 -0.051 0.000 0.245 312 I C 2.930 179.199 176.117 0.254 0.000 1.102 312 I CA 0.993 62.372 61.300 0.131 0.000 1.385 312 I CB -0.304 37.737 38.000 0.069 0.000 1.064 312 I HN 0.324 nan 8.210 nan 0.000 0.414 313 A N 0.835 123.768 122.820 0.189 0.000 1.933 313 A HA -0.158 4.131 4.320 -0.051 0.000 0.218 313 A C 2.500 180.220 177.584 0.227 0.000 1.175 313 A CA 1.758 53.927 52.037 0.219 0.000 0.628 313 A CB -0.823 18.244 19.000 0.111 0.000 0.814 313 A HN 0.429 nan 8.150 nan 0.000 0.444 314 A N -0.606 122.290 122.820 0.127 0.000 2.125 314 A HA -0.097 4.192 4.320 -0.051 0.000 0.219 314 A C 1.844 179.443 177.584 0.026 0.000 1.156 314 A CA 1.486 53.566 52.037 0.070 0.000 0.671 314 A CB -0.250 18.770 19.000 0.032 0.000 0.794 314 A HN 0.346 nan 8.150 nan 0.000 0.459 315 K N -1.328 119.069 120.400 -0.005 0.000 2.459 315 K HA 0.150 4.439 4.320 -0.051 0.000 0.193 315 K C 0.116 176.434 176.600 -0.470 0.000 1.030 315 K CA 0.419 56.553 56.287 -0.255 0.000 1.026 315 K CB -0.224 32.037 32.500 -0.399 0.000 0.809 315 K HN 0.566 nan 8.250 nan 0.000 0.504 316 F N 0.721 120.706 119.950 0.058 0.000 2.929 316 F HA 0.119 4.615 4.527 -0.051 0.000 0.150 316 F C 0.620 176.478 175.800 0.097 0.000 1.482 316 F CA -0.594 57.468 58.000 0.105 0.000 0.962 316 F CB -0.030 39.079 39.000 0.183 0.000 2.000 316 F HN -0.075 nan 8.300 nan 0.000 0.408 317 D N -1.618 118.996 120.400 0.356 0.000 2.732 317 D HA 0.207 4.816 4.640 -0.051 0.000 0.292 317 D C 0.377 176.765 176.300 0.146 0.000 1.135 317 D CA -0.509 53.614 54.000 0.206 0.000 1.071 317 D CB 0.190 41.120 40.800 0.218 0.000 1.457 317 D HN 0.151 nan 8.370 nan 0.000 0.547 318 E N -0.034 120.225 120.200 0.098 0.000 2.130 318 E HA -0.187 4.132 4.350 -0.051 0.000 0.196 318 E C 1.869 178.494 176.600 0.042 0.000 0.998 318 E CA 1.986 58.423 56.400 0.062 0.000 0.806 318 E CB -0.396 29.333 29.700 0.047 0.000 0.738 318 E HN 0.580 nan 8.360 nan 0.000 0.459 319 S N 0.812 116.535 115.700 0.038 0.000 2.368 319 S HA -0.080 4.359 4.470 -0.051 0.000 0.224 319 S C 2.054 176.614 174.600 -0.066 0.000 1.029 319 S CA 0.605 58.794 58.200 -0.019 0.000 0.988 319 S CB -0.180 62.997 63.200 -0.037 0.000 0.838 319 S HN 0.062 nan 8.310 nan 0.000 0.462 320 I N 2.458 122.984 120.570 -0.072 0.000 2.315 320 I HA -0.092 4.047 4.170 -0.051 0.000 0.248 320 I C 2.714 178.821 176.117 -0.017 0.000 1.117 320 I CA 1.150 62.385 61.300 -0.108 0.000 1.404 320 I CB -1.628 36.309 38.000 -0.104 0.000 1.071 320 I HN 0.403 nan 8.210 nan 0.000 0.419 321 Q N 0.317 120.138 119.800 0.036 0.000 2.124 321 Q HA -0.167 4.142 4.340 -0.051 0.000 0.202 321 Q C 2.180 178.194 176.000 0.023 0.000 0.977 321 Q CA 1.128 56.958 55.803 0.044 0.000 0.850 321 Q CB 0.054 28.826 28.738 0.056 0.000 0.901 321 Q HN 0.331 nan 8.270 nan 0.000 0.429 322 K N 0.932 121.337 120.400 0.009 0.000 2.031 322 K HA -0.061 4.228 4.320 -0.051 0.000 0.205 322 K C 1.852 178.450 176.600 -0.003 0.000 1.049 322 K CA 1.080 57.369 56.287 0.003 0.000 0.939 322 K CB -0.085 32.413 32.500 -0.003 0.000 0.717 322 K HN 0.148 nan 8.250 nan 0.000 0.438 323 K N 0.538 120.924 120.400 -0.022 0.000 2.147 323 K HA -0.137 4.152 4.320 -0.051 0.000 0.205 323 K C 2.354 178.957 176.600 0.004 0.000 1.049 323 K CA 1.139 57.412 56.287 -0.024 0.000 0.936 323 K CB -0.378 32.084 32.500 -0.063 0.000 0.722 323 K HN 0.165 nan 8.250 nan 0.000 0.446 324 C N 1.978 121.284 119.300 0.011 0.000 2.413 324 C HA -0.122 4.307 4.460 -0.051 0.000 0.276 324 C C 2.397 177.421 174.990 0.057 0.000 1.236 324 C CA 1.152 60.194 59.018 0.039 0.000 1.735 324 C CB -0.561 27.205 27.740 0.042 0.000 2.031 324 C HN 0.399 nan 8.230 nan 0.000 0.474 325 E N 0.627 120.852 120.200 0.042 0.000 2.204 325 E HA -0.120 4.200 4.350 -0.051 0.000 0.194 325 E C 2.058 178.681 176.600 0.037 0.000 0.989 325 E CA 1.105 57.530 56.400 0.043 0.000 0.824 325 E CB -0.507 29.211 29.700 0.029 0.000 0.756 325 E HN 0.755 nan 8.360 nan 0.000 0.477 326 E N 0.300 120.516 120.200 0.027 0.000 2.072 326 E HA -0.101 4.218 4.350 -0.051 0.000 0.191 326 E C 2.204 178.827 176.600 0.039 0.000 0.985 326 E CA 0.973 57.382 56.400 0.016 0.000 0.801 326 E CB 0.054 29.756 29.700 0.003 0.000 0.750 326 E HN 0.015 nan 8.360 nan 0.000 0.452 327 V N 1.657 121.623 119.914 0.087 0.000 2.261 327 V HA -0.265 3.824 4.120 -0.051 0.000 0.246 327 V C 2.287 178.515 176.094 0.224 0.000 1.047 327 V CA 1.579 63.994 62.300 0.192 0.000 1.015 327 V CB -0.406 31.538 31.823 0.202 0.000 0.642 327 V HN 0.269 nan 8.190 nan 0.000 0.446 328 I N 0.443 121.111 120.570 0.163 0.000 2.208 328 I HA -0.291 3.848 4.170 -0.051 0.000 0.245 328 I C 2.626 178.783 176.117 0.067 0.000 1.097 328 I CA 1.637 63.025 61.300 0.147 0.000 1.363 328 I CB -0.566 37.522 38.000 0.148 0.000 1.051 328 I HN 0.317 nan 8.210 nan 0.000 0.413 329 A N 0.622 123.460 122.820 0.030 0.000 1.930 329 A HA -0.240 4.049 4.320 -0.051 0.000 0.217 329 A C 2.407 179.935 177.584 -0.093 0.000 1.175 329 A CA 1.770 53.789 52.037 -0.030 0.000 0.627 329 A CB -0.484 18.499 19.000 -0.029 0.000 0.815 329 A HN 0.382 nan 8.150 nan 0.000 0.443 330 K N -1.590 118.746 120.400 -0.107 0.000 2.057 330 K HA -0.179 4.111 4.320 -0.051 0.000 0.207 330 K C 1.622 177.998 176.600 -0.375 0.000 1.049 330 K CA 1.793 57.931 56.287 -0.248 0.000 0.931 330 K CB -0.330 31.984 32.500 -0.310 0.000 0.714 330 K HN 0.517 nan 8.250 nan 0.000 0.440 331 Y N 1.029 121.165 120.300 -0.273 0.000 2.519 331 Y HA 0.016 4.535 4.550 -0.051 0.000 0.287 331 Y C 2.241 177.894 175.900 -0.412 0.000 1.128 331 Y CA 0.791 58.641 58.100 -0.418 0.000 1.282 331 Y CB 0.034 37.908 38.460 -0.977 0.000 1.027 331 Y HN 0.089 nan 8.280 nan 0.000 0.551 332 K N 1.066 121.303 120.400 -0.270 0.000 2.034 332 K HA -0.208 4.081 4.320 -0.051 0.000 0.214 332 K C -0.783 175.387 176.600 -0.717 0.000 1.051 332 K CA 2.040 57.977 56.287 -0.584 0.000 0.931 332 K CB -1.125 31.194 32.500 -0.301 0.000 0.715 332 K HN 0.169 nan 8.250 nan 0.000 0.446 333 P HA -0.172 nan 4.420 nan 0.000 0.216 333 P C 0.567 177.721 177.300 -0.244 0.000 1.150 333 P CA 1.580 64.492 63.100 -0.314 0.000 0.837 333 P CB -0.028 31.546 31.700 -0.210 0.000 0.786 334 E N -0.024 120.072 120.200 -0.172 0.000 2.015 334 E HA -0.143 4.177 4.350 -0.051 0.000 0.191 334 E C 2.327 178.998 176.600 0.118 0.000 0.991 334 E CA 1.268 57.665 56.400 -0.005 0.000 0.802 334 E CB -0.719 29.027 29.700 0.076 0.000 0.759 334 E HN 0.504 nan 8.360 nan 0.000 0.447 335 W N 1.544 122.897 121.300 0.088 0.000 2.425 335 W HA -0.040 4.590 4.660 -0.051 0.000 0.277 335 W C 1.104 177.727 176.519 0.173 0.000 1.231 335 W CA 0.550 58.016 57.345 0.200 0.000 1.248 335 W CB -0.374 29.171 29.460 0.143 0.000 1.117 335 W HN 0.029 nan 8.180 nan 0.000 0.568 336 E N 1.230 121.229 120.200 -0.335 0.000 2.150 336 E HA -0.110 4.209 4.350 -0.051 0.000 0.193 336 E C 2.636 179.213 176.600 -0.038 0.000 0.985 336 E CA 1.336 57.555 56.400 -0.302 0.000 0.814 336 E CB -0.218 29.143 29.700 -0.565 0.000 0.752 336 E HN 0.303 nan 8.360 nan 0.000 0.466 337 A N 0.856 123.660 122.820 -0.026 0.000 1.930 337 A HA -0.108 4.181 4.320 -0.051 0.000 0.217 337 A C 2.445 180.077 177.584 0.080 0.000 1.175 337 A CA 0.867 52.907 52.037 0.006 0.000 0.627 337 A CB -0.428 18.567 19.000 -0.008 0.000 0.815 337 A HN 0.091 nan 8.150 nan 0.000 0.443 338 V N -0.679 119.362 119.914 0.213 0.000 2.307 338 V HA -0.210 3.879 4.120 -0.051 0.000 0.245 338 V C 2.519 178.816 176.094 0.337 0.000 1.045 338 V CA 1.946 64.434 62.300 0.313 0.000 1.024 338 V CB -0.759 31.321 31.823 0.428 0.000 0.651 338 V HN 0.426 nan 8.190 nan 0.000 0.449 339 V N 0.304 120.476 119.914 0.429 0.000 2.427 339 V HA -0.183 3.906 4.120 -0.051 0.000 0.248 339 V C 2.556 178.768 176.094 0.197 0.000 1.051 339 V CA 2.177 64.707 62.300 0.383 0.000 1.048 339 V CB -0.445 31.668 31.823 0.484 0.000 0.666 339 V HN 0.488 nan 8.190 nan 0.000 0.456 340 A N -0.386 122.502 122.820 0.114 0.000 1.933 340 A HA -0.261 4.029 4.320 -0.051 0.000 0.218 340 A C 2.355 179.920 177.584 -0.032 0.000 1.175 340 A CA 2.278 54.334 52.037 0.032 0.000 0.628 340 A CB -0.577 18.419 19.000 -0.006 0.000 0.814 340 A HN 0.636 nan 8.150 nan 0.000 0.444 341 K N -2.144 118.189 120.400 -0.113 0.000 2.044 341 K HA -0.083 4.206 4.320 -0.051 0.000 0.204 341 K C 1.638 178.027 176.600 -0.351 0.000 1.049 341 K CA 1.443 57.538 56.287 -0.320 0.000 0.945 341 K CB -0.194 31.957 32.500 -0.582 0.000 0.724 341 K HN 0.513 nan 8.250 nan 0.000 0.440 342 Y N 0.052 120.360 120.300 0.014 0.000 2.479 342 Y HA 0.162 4.682 4.550 -0.050 0.000 0.283 342 Y C 2.263 178.169 175.900 0.010 0.000 1.109 342 Y CA 0.321 58.414 58.100 -0.013 0.000 1.239 342 Y CB -0.100 38.317 38.460 -0.073 0.000 1.108 342 Y HN 0.003 nan 8.280 nan 0.000 0.548 343 R N 0.833 121.444 120.500 0.185 0.000 2.083 343 R HA -0.142 4.167 4.340 -0.051 0.000 0.237 343 R C -0.924 175.435 176.300 0.098 0.000 1.137 343 R CA 1.805 57.994 56.100 0.148 0.000 0.951 343 R CB -1.310 29.085 30.300 0.159 0.000 0.851 343 R HN 0.173 nan 8.270 nan 0.000 0.434 344 P HA -0.138 nan 4.420 nan 0.000 0.220 344 P C 0.358 177.686 177.300 0.046 0.000 1.144 344 P CA 1.456 64.583 63.100 0.045 0.000 0.800 344 P CB -0.068 31.646 31.700 0.023 0.000 0.772 345 R N -1.515 119.023 120.500 0.063 0.000 2.280 345 R HA 0.223 4.532 4.340 -0.051 0.000 0.195 345 R C 1.449 177.786 176.300 0.062 0.000 0.935 345 R CA 0.607 56.748 56.100 0.067 0.000 1.033 345 R CB -0.059 30.302 30.300 0.101 0.000 0.964 345 R HN 0.276 nan 8.270 nan 0.000 0.489 346 L N -0.273 120.989 121.223 0.065 0.000 3.039 346 L HA 0.193 4.503 4.340 -0.051 0.000 0.269 346 L C 0.140 177.041 176.870 0.052 0.000 1.169 346 L CA -0.310 54.560 54.840 0.049 0.000 0.986 346 L CB 0.538 42.623 42.059 0.043 0.000 1.377 346 L HN -0.055 nan 8.230 nan 0.000 0.575 347 E N 1.425 121.660 120.200 0.058 0.000 2.652 347 E HA 0.154 4.474 4.350 -0.051 0.000 0.255 347 E C 1.302 177.923 176.600 0.035 0.000 0.952 347 E CA 1.292 57.724 56.400 0.053 0.000 0.947 347 E CB 0.253 29.983 29.700 0.050 0.000 0.912 347 E HN 0.334 nan 8.360 nan 0.000 0.489 348 G N 3.836 112.654 108.800 0.031 0.000 2.184 348 G HA2 -0.276 3.654 3.960 -0.051 0.000 0.264 348 G HA3 -0.276 3.654 3.960 -0.051 0.000 0.264 348 G C -0.018 174.884 174.900 0.002 0.000 0.975 348 G CA 0.408 45.517 45.100 0.015 0.000 0.642 348 G HN 0.453 nan 8.290 nan 0.000 0.536 349 K N 0.335 120.737 120.400 0.003 0.000 2.185 349 K HA 0.502 4.792 4.320 -0.051 0.000 0.271 349 K C 0.634 177.210 176.600 -0.040 0.000 1.013 349 K CA -0.368 55.906 56.287 -0.021 0.000 0.943 349 K CB 0.984 33.472 32.500 -0.020 0.000 0.998 349 K HN 0.351 nan 8.250 nan 0.000 0.468 350 R N 0.742 121.201 120.500 -0.068 0.000 2.393 350 R HA 0.428 4.737 4.340 -0.051 0.000 0.310 350 R C -0.583 175.632 176.300 -0.143 0.000 0.968 350 R CA -0.675 55.370 56.100 -0.093 0.000 0.867 350 R CB 1.427 31.683 30.300 -0.074 0.000 1.124 350 R HN 0.216 nan 8.270 nan 0.000 0.450 351 V N 3.829 123.623 119.914 -0.200 0.000 2.555 351 V HA 0.470 4.559 4.120 -0.051 0.000 0.302 351 V C -0.076 175.892 176.094 -0.210 0.000 1.038 351 V CA -0.755 61.376 62.300 -0.283 0.000 0.887 351 V CB 1.924 33.401 31.823 -0.577 0.000 0.991 351 V HN 0.691 nan 8.190 nan 0.000 0.434 352 M N 4.854 124.364 119.600 -0.149 0.000 2.311 352 M HA 0.623 5.073 4.480 -0.051 0.000 0.325 352 M C -1.370 174.952 176.300 0.035 0.000 1.061 352 M CA -0.424 54.873 55.300 -0.006 0.000 0.957 352 M CB 1.898 34.545 32.600 0.077 0.000 1.646 352 M HN 0.481 nan 8.290 nan 0.000 0.434 353 L N 2.777 124.056 121.223 0.093 0.000 2.341 353 L HA 0.607 4.916 4.340 -0.051 0.000 0.267 353 L C -1.533 175.491 176.870 0.257 0.000 1.009 353 L CA -0.949 53.945 54.840 0.090 0.000 0.819 353 L CB 2.215 44.227 42.059 -0.078 0.000 1.323 353 L HN 0.554 nan 8.230 nan 0.000 0.425 354 Y N 2.653 122.986 120.300 0.055 0.000 2.298 354 Y HA 0.643 5.162 4.550 -0.052 0.000 0.322 354 Y C -1.209 174.675 175.900 -0.027 0.000 1.138 354 Y CA -0.718 57.369 58.100 -0.023 0.000 1.127 354 Y CB 0.787 39.091 38.460 -0.260 0.000 1.178 354 Y HN 0.402 nan 8.280 nan 0.000 0.428 355 I N 2.182 122.399 120.570 -0.588 0.000 3.850 355 I HA 0.643 4.782 4.170 -0.051 0.000 0.272 355 I C 1.006 176.726 176.117 -0.662 0.000 1.109 355 I CA -0.777 60.192 61.300 -0.551 0.000 1.282 355 I CB 0.863 38.576 38.000 -0.478 0.000 1.337 355 I HN 0.569 nan 8.210 nan 0.000 0.438 356 G N -0.290 108.170 108.800 -0.566 0.000 2.670 356 G HA2 0.311 4.240 3.960 -0.051 0.000 0.219 356 G HA3 0.311 4.240 3.960 -0.051 0.000 0.219 356 G C 0.892 175.107 174.900 -1.141 0.000 1.342 356 G CA 0.824 45.457 45.100 -0.779 0.000 0.902 356 G HN 0.802 nan 8.290 nan 0.000 0.553 357 G N -1.277 107.166 108.800 -0.595 0.000 4.399 357 G HA2 0.394 4.323 3.960 -0.051 0.000 0.268 357 G HA3 0.394 4.323 3.960 -0.051 0.000 0.268 357 G C 0.461 175.370 174.900 0.016 0.000 1.038 357 G CA 0.656 45.609 45.100 -0.245 0.000 0.811 357 G HN 0.449 nan 8.290 nan 0.000 0.408 358 L N -1.184 120.041 121.223 0.004 0.000 2.437 358 L HA 0.529 4.839 4.340 -0.051 0.000 0.188 358 L C 2.207 179.001 176.870 -0.126 0.000 1.123 358 L CA 0.535 55.327 54.840 -0.080 0.000 0.981 358 L CB -0.263 41.682 42.059 -0.189 0.000 1.935 358 L HN -0.080 nan 8.230 nan 0.000 0.494 359 R N 0.715 121.132 120.500 -0.137 0.000 2.139 359 R HA -0.116 4.194 4.340 -0.051 0.000 0.243 359 R C -0.939 175.194 176.300 -0.279 0.000 1.145 359 R CA 2.214 58.210 56.100 -0.174 0.000 0.976 359 R CB -1.547 28.676 30.300 -0.128 0.000 0.866 359 R HN 0.355 nan 8.270 nan 0.000 0.449 360 P HA -0.265 nan 4.420 nan 0.000 0.217 360 P C 0.768 177.801 177.300 -0.446 0.000 1.151 360 P CA 1.643 64.352 63.100 -0.651 0.000 0.849 360 P CB -0.021 30.816 31.700 -1.438 0.000 0.787 361 R N -1.877 118.449 120.500 -0.290 0.000 2.128 361 R HA 0.010 4.320 4.340 -0.051 0.000 0.211 361 R C 2.109 178.391 176.300 -0.029 0.000 1.067 361 R CA 0.802 56.845 56.100 -0.095 0.000 1.010 361 R CB -1.071 29.253 30.300 0.039 0.000 0.922 361 R HN 0.239 nan 8.270 nan 0.000 0.457 362 H N 0.750 119.705 119.070 -0.192 0.000 2.457 362 H HA -0.034 4.491 4.556 -0.051 0.000 0.294 362 H C 1.833 176.959 175.328 -0.337 0.000 1.064 362 H CA 1.615 57.547 56.048 -0.194 0.000 1.330 362 H CB 0.625 30.308 29.762 -0.133 0.000 1.395 362 H HN 0.248 nan 8.280 nan 0.000 0.541 363 V N -1.786 117.895 119.914 -0.388 0.000 3.541 363 V HA -0.009 4.081 4.120 -0.051 0.000 0.267 363 V C 1.981 178.012 176.094 -0.105 0.000 1.213 363 V CA 0.409 62.411 62.300 -0.496 0.000 1.149 363 V CB -0.557 30.992 31.823 -0.456 0.000 0.822 363 V HN 0.249 nan 8.190 nan 0.000 0.462 364 I N 2.287 122.841 120.570 -0.028 0.000 2.226 364 I HA -0.105 4.035 4.170 -0.051 0.000 0.245 364 I C 2.727 178.867 176.117 0.038 0.000 1.100 364 I CA 1.887 63.224 61.300 0.062 0.000 1.374 364 I CB -0.871 37.115 38.000 -0.023 0.000 1.057 364 I HN 0.451 nan 8.210 nan 0.000 0.413 365 G N 0.468 109.233 108.800 -0.059 0.000 2.422 365 G HA2 -0.215 3.715 3.960 -0.051 0.000 0.218 365 G HA3 -0.215 3.715 3.960 -0.051 0.000 0.218 365 G C 1.863 176.710 174.900 -0.088 0.000 1.146 365 G CA 0.794 45.845 45.100 -0.081 0.000 0.769 365 G HN 0.493 nan 8.290 nan 0.000 0.547 366 A N -0.058 122.671 122.820 -0.153 0.000 1.930 366 A HA 0.056 4.345 4.320 -0.051 0.000 0.217 366 A C 2.199 179.794 177.584 0.018 0.000 1.175 366 A CA 1.356 53.285 52.037 -0.181 0.000 0.627 366 A CB -0.570 18.073 19.000 -0.594 0.000 0.815 366 A HN 0.374 nan 8.150 nan 0.000 0.443 367 Y N 0.320 120.686 120.300 0.110 0.000 2.181 367 Y HA -0.170 4.348 4.550 -0.052 0.000 0.288 367 Y C 2.462 178.435 175.900 0.122 0.000 1.146 367 Y CA 1.824 60.040 58.100 0.194 0.000 1.164 367 Y CB -0.309 38.214 38.460 0.105 0.000 0.982 367 Y HN 0.437 nan 8.280 nan 0.000 0.515 368 E N -0.349 119.972 120.200 0.203 0.000 2.150 368 E HA -0.189 4.131 4.350 -0.051 0.000 0.193 368 E C 1.399 178.064 176.600 0.109 0.000 0.985 368 E CA 1.098 57.569 56.400 0.119 0.000 0.814 368 E CB -0.117 29.615 29.700 0.054 0.000 0.752 368 E HN 0.479 nan 8.360 nan 0.000 0.466 369 D N 0.340 120.802 120.400 0.105 0.000 2.310 369 D HA -0.088 4.522 4.640 -0.051 0.000 0.212 369 D C 1.227 177.683 176.300 0.260 0.000 0.965 369 D CA 0.809 54.877 54.000 0.113 0.000 0.879 369 D CB 0.198 40.987 40.800 -0.018 0.000 0.921 369 D HN 0.211 nan 8.370 nan 0.000 0.510 370 L N -0.579 120.811 121.223 0.278 0.000 2.818 370 L HA 0.255 4.564 4.340 -0.051 0.000 0.243 370 L C 1.193 178.165 176.870 0.169 0.000 1.185 370 L CA -0.122 54.864 54.840 0.244 0.000 0.988 370 L CB 0.305 42.487 42.059 0.205 0.000 1.292 370 L HN -0.008 nan 8.230 nan 0.000 0.519 371 G N 0.407 109.296 108.800 0.147 0.000 2.153 371 G HA2 -0.308 3.621 3.960 -0.051 0.000 0.252 371 G HA3 -0.308 3.621 3.960 -0.051 0.000 0.252 371 G C 0.228 175.185 174.900 0.095 0.000 0.994 371 G CA 0.343 45.506 45.100 0.105 0.000 0.698 371 G HN 0.320 nan 8.290 nan 0.000 0.521 372 M N -0.484 119.193 119.600 0.129 0.000 2.471 372 M HA 0.580 5.029 4.480 -0.051 0.000 0.309 372 M C 0.307 176.646 176.300 0.066 0.000 1.186 372 M CA -0.467 54.895 55.300 0.103 0.000 1.008 372 M CB 1.512 34.218 32.600 0.177 0.000 1.551 372 M HN 0.186 nan 8.290 nan 0.000 0.477 373 E N 0.928 121.128 120.200 0.001 0.000 2.234 373 E HA 0.424 4.744 4.350 -0.051 0.000 0.266 373 E C -1.804 174.742 176.600 -0.090 0.000 0.877 373 E CA -0.594 55.790 56.400 -0.027 0.000 0.758 373 E CB 2.009 31.695 29.700 -0.024 0.000 1.170 373 E HN 0.443 nan 8.360 nan 0.000 0.415 374 V N 5.593 125.444 119.914 -0.106 0.000 2.368 374 V HA 0.054 4.143 4.120 -0.051 0.000 0.266 374 V C 1.155 177.183 176.094 -0.109 0.000 1.045 374 V CA -0.192 62.011 62.300 -0.163 0.000 0.899 374 V CB 0.896 32.616 31.823 -0.171 0.000 1.006 374 V HN 0.674 nan 8.190 nan 0.000 0.470 375 V N 1.964 121.818 119.914 -0.099 0.000 3.650 375 V HA 0.635 4.724 4.120 -0.051 0.000 0.271 375 V C 0.749 176.809 176.094 -0.056 0.000 1.281 375 V CA 0.736 62.995 62.300 -0.069 0.000 1.120 375 V CB 0.014 31.803 31.823 -0.057 0.000 0.856 375 V HN 0.850 nan 8.190 nan 0.000 0.443 376 G N -1.167 107.600 108.800 -0.056 0.000 2.752 376 G HA2 0.524 4.453 3.960 -0.051 0.000 0.298 376 G HA3 0.524 4.453 3.960 -0.051 0.000 0.298 376 G C -1.211 173.628 174.900 -0.103 0.000 1.434 376 G CA 0.284 45.362 45.100 -0.035 0.000 1.004 376 G HN 0.271 nan 8.290 nan 0.000 0.560 377 T N -0.673 113.659 114.554 -0.370 0.000 2.816 377 T HA 0.929 5.248 4.350 -0.051 0.000 0.299 377 T C -0.225 174.019 174.700 -0.759 0.000 1.230 377 T CA 0.398 62.263 62.100 -0.391 0.000 1.007 377 T CB 1.874 70.555 68.868 -0.312 0.000 1.289 377 T HN 2.019 nan 8.240 nan 0.000 0.508 378 G N 0.896 109.429 108.800 -0.446 0.000 2.489 378 G HA2 0.561 4.490 3.960 -0.051 0.000 0.291 378 G HA3 0.561 4.490 3.960 -0.051 0.000 0.291 378 G C -2.556 172.248 174.900 -0.159 0.000 1.487 378 G CA -0.617 44.380 45.100 -0.171 0.000 0.795 378 G HN 0.590 nan 8.290 nan 0.000 0.513 379 Y N -0.146 120.151 120.300 -0.005 0.000 2.485 379 Y HA 0.490 5.009 4.550 -0.052 0.000 0.345 379 Y C 1.397 177.192 175.900 -0.176 0.000 0.998 379 Y CA -0.899 57.010 58.100 -0.318 0.000 1.059 379 Y CB 2.311 40.554 38.460 -0.362 0.000 1.234 379 Y HN 0.656 nan 8.280 nan 0.000 0.461 380 E N 1.389 121.405 120.200 -0.307 0.000 2.028 380 E HA -0.108 4.212 4.350 -0.051 0.000 0.190 380 E C 0.214 176.922 176.600 0.180 0.000 0.984 380 E CA 1.605 58.010 56.400 0.008 0.000 0.800 380 E CB -0.017 29.718 29.700 0.059 0.000 0.758 380 E HN 0.690 nan 8.360 nan 0.000 0.448 381 F N -1.527 118.533 119.950 0.184 0.000 2.815 381 F HA 0.587 5.085 4.527 -0.049 0.000 0.323 381 F C 0.133 176.057 175.800 0.206 0.000 1.151 381 F CA -1.089 57.022 58.000 0.185 0.000 1.191 381 F CB -0.233 38.859 39.000 0.153 0.000 1.069 381 F HN -0.213 nan 8.300 nan 0.000 0.514 382 A N 0.838 123.686 122.820 0.046 0.000 2.466 382 A HA 0.446 4.736 4.320 -0.051 0.000 0.238 382 A C -0.397 177.349 177.584 0.270 0.000 1.074 382 A CA 0.160 52.139 52.037 -0.098 0.000 0.774 382 A CB -0.007 18.417 19.000 -0.959 0.000 1.015 382 A HN 0.540 nan 8.150 nan 0.000 0.498 383 H N -0.136 118.944 119.070 0.016 0.000 2.630 383 H HA 0.298 4.823 4.556 -0.052 0.000 0.343 383 H C 1.153 176.570 175.328 0.148 0.000 1.232 383 H CA -0.586 55.533 56.048 0.120 0.000 1.294 383 H CB 0.562 30.395 29.762 0.118 0.000 1.746 383 H HN 0.793 nan 8.280 nan 0.000 0.593 384 N N 0.604 119.476 118.700 0.287 0.000 2.137 384 N HA -0.200 4.510 4.740 -0.051 0.000 0.190 384 N C 0.879 176.484 175.510 0.160 0.000 1.017 384 N CA 1.842 55.023 53.050 0.219 0.000 0.859 384 N CB -0.048 38.512 38.487 0.121 0.000 1.002 384 N HN 0.689 nan 8.380 nan 0.000 0.428 385 D N -0.486 119.993 120.400 0.132 0.000 2.218 385 D HA -0.155 4.454 4.640 -0.051 0.000 0.204 385 D C 0.993 177.265 176.300 -0.046 0.000 0.976 385 D CA 1.020 55.052 54.000 0.053 0.000 0.853 385 D CB -0.548 40.312 40.800 0.101 0.000 0.939 385 D HN 0.327 nan 8.370 nan 0.000 0.481 386 D N -0.193 120.156 120.400 -0.085 0.000 2.123 386 D HA -0.135 4.475 4.640 -0.051 0.000 0.200 386 D C 1.868 177.960 176.300 -0.347 0.000 0.976 386 D CA 0.855 54.669 54.000 -0.310 0.000 0.831 386 D CB -0.454 39.962 40.800 -0.641 0.000 0.974 386 D HN 0.296 nan 8.370 nan 0.000 0.469 387 Y N 1.780 121.985 120.300 -0.157 0.000 2.293 387 Y HA -0.133 4.386 4.550 -0.052 0.000 0.291 387 Y C 2.124 178.002 175.900 -0.037 0.000 1.137 387 Y CA 0.869 58.930 58.100 -0.065 0.000 1.202 387 Y CB -0.163 38.268 38.460 -0.047 0.000 0.990 387 Y HN -0.093 nan 8.280 nan 0.000 0.537 388 D N -0.134 120.316 120.400 0.083 0.000 2.104 388 D HA -0.156 4.454 4.640 -0.051 0.000 0.194 388 D C 2.141 178.434 176.300 -0.012 0.000 0.994 388 D CA 1.298 55.315 54.000 0.029 0.000 0.830 388 D CB -0.312 40.488 40.800 0.001 0.000 0.959 388 D HN 0.307 nan 8.370 nan 0.000 0.452 389 R N 0.060 120.525 120.500 -0.059 0.000 2.120 389 R HA -0.048 4.261 4.340 -0.051 0.000 0.234 389 R C 2.281 178.562 176.300 -0.030 0.000 1.123 389 R CA 1.355 57.411 56.100 -0.073 0.000 0.975 389 R CB -0.299 29.921 30.300 -0.133 0.000 0.866 389 R HN 0.172 nan 8.270 nan 0.000 0.446 390 T N 0.818 115.371 114.554 -0.003 0.000 2.777 390 T HA -0.146 4.174 4.350 -0.051 0.000 0.266 390 T C 1.699 176.411 174.700 0.020 0.000 1.040 390 T CA 1.092 63.210 62.100 0.030 0.000 1.141 390 T CB -0.145 68.780 68.868 0.094 0.000 0.868 390 T HN 0.078 nan 8.240 nan 0.000 0.444 391 M N 1.331 120.953 119.600 0.036 0.000 2.124 391 M HA -0.214 4.236 4.480 -0.051 0.000 0.253 391 M C 1.963 178.262 176.300 -0.003 0.000 1.077 391 M CA 1.657 56.970 55.300 0.022 0.000 1.085 391 M CB -0.216 32.397 32.600 0.021 0.000 1.320 391 M HN 0.017 nan 8.290 nan 0.000 0.404 392 K N -0.398 119.994 120.400 -0.012 0.000 2.025 392 K HA -0.084 4.205 4.320 -0.051 0.000 0.207 392 K C 1.822 178.405 176.600 -0.028 0.000 1.049 392 K CA 1.282 57.555 56.287 -0.023 0.000 0.933 392 K CB -0.923 31.559 32.500 -0.031 0.000 0.714 392 K HN 0.426 nan 8.250 nan 0.000 0.438 393 E N 0.331 120.513 120.200 -0.030 0.000 2.208 393 E HA -0.005 4.315 4.350 -0.051 0.000 0.193 393 E C 0.777 177.353 176.600 -0.039 0.000 0.988 393 E CA 0.496 56.873 56.400 -0.039 0.000 0.828 393 E CB 0.000 29.674 29.700 -0.044 0.000 0.763 393 E HN 0.199 nan 8.360 nan 0.000 0.478 394 M N 0.422 120.000 119.600 -0.036 0.000 2.314 394 M HA 0.298 4.748 4.480 -0.051 0.000 0.342 394 M C 0.811 177.090 176.300 -0.035 0.000 1.171 394 M CA -0.390 54.884 55.300 -0.043 0.000 1.098 394 M CB 0.986 33.557 32.600 -0.048 0.000 1.559 394 M HN -0.146 nan 8.290 nan 0.000 0.459 395 G N 0.956 109.734 108.800 -0.037 0.000 2.572 395 G HA2 0.198 4.128 3.960 -0.051 0.000 0.261 395 G HA3 0.198 4.128 3.960 -0.051 0.000 0.261 395 G C -0.484 174.398 174.900 -0.030 0.000 1.197 395 G CA -0.328 44.754 45.100 -0.030 0.000 0.870 395 G HN 0.694 nan 8.290 nan 0.000 0.548 396 D N -0.915 119.470 120.400 -0.025 0.000 2.423 396 D HA 0.177 4.786 4.640 -0.051 0.000 0.238 396 D C 1.093 177.376 176.300 -0.028 0.000 1.142 396 D CA 0.951 54.936 54.000 -0.024 0.000 0.884 396 D CB 0.574 41.363 40.800 -0.019 0.000 1.199 396 D HN 0.335 nan 8.370 nan 0.000 0.438 397 S N -0.224 115.458 115.700 -0.030 0.000 3.261 397 S HA -0.179 4.260 4.470 -0.051 0.000 0.287 397 S C 0.419 174.993 174.600 -0.045 0.000 1.281 397 S CA 1.112 59.292 58.200 -0.034 0.000 1.053 397 S CB -2.282 60.901 63.200 -0.028 0.000 1.251 397 S HN 0.854 nan 8.310 nan 0.000 0.659 398 T N -0.151 114.372 114.554 -0.051 0.000 2.899 398 T HA 0.677 4.996 4.350 -0.051 0.000 0.284 398 T C -0.024 174.625 174.700 -0.085 0.000 1.004 398 T CA -0.906 61.154 62.100 -0.065 0.000 1.043 398 T CB 1.306 70.133 68.868 -0.069 0.000 1.013 398 T HN 0.192 nan 8.240 nan 0.000 0.518 399 L N 1.702 122.865 121.223 -0.101 0.000 2.305 399 L HA 0.578 4.887 4.340 -0.051 0.000 0.281 399 L C -1.202 175.525 176.870 -0.238 0.000 1.085 399 L CA -0.617 54.142 54.840 -0.135 0.000 0.813 399 L CB 0.150 42.139 42.059 -0.117 0.000 1.157 399 L HN 0.616 nan 8.230 nan 0.000 0.436 400 L N 6.586 127.683 121.223 -0.211 0.000 2.346 400 L HA 0.582 4.892 4.340 -0.051 0.000 0.276 400 L C -1.193 175.583 176.870 -0.156 0.000 1.006 400 L CA -0.261 54.418 54.840 -0.268 0.000 0.817 400 L CB 1.660 43.682 42.059 -0.061 0.000 1.272 400 L HN 0.559 nan 8.230 nan 0.000 0.421 401 Y N -1.026 119.365 120.300 0.152 0.000 2.433 401 Y HA 0.671 5.190 4.550 -0.052 0.000 0.337 401 Y C -1.004 175.088 175.900 0.320 0.000 1.026 401 Y CA -1.645 56.572 58.100 0.194 0.000 1.037 401 Y CB 1.282 39.855 38.460 0.189 0.000 1.245 401 Y HN 0.553 nan 8.280 nan 0.000 0.443 402 D N 2.024 122.684 120.400 0.433 0.000 2.217 402 D HA 0.285 4.894 4.640 -0.051 0.000 0.243 402 D C -0.412 176.140 176.300 0.421 0.000 1.054 402 D CA -0.145 54.146 54.000 0.484 0.000 0.838 402 D CB 1.163 42.172 40.800 0.348 0.000 1.162 402 D HN 0.731 nan 8.370 nan 0.000 0.472 403 D N 2.387 123.057 120.400 0.449 0.000 2.704 403 D HA -0.201 4.408 4.640 -0.051 0.000 0.232 403 D C -0.744 175.664 176.300 0.180 0.000 1.183 403 D CA 0.326 54.523 54.000 0.328 0.000 0.647 403 D CB -0.778 40.125 40.800 0.172 0.000 1.013 403 D HN 0.166 nan 8.370 nan 0.000 0.415 404 V N 1.097 121.058 119.914 0.078 0.000 2.763 404 V HA 0.248 4.337 4.120 -0.051 0.000 0.306 404 V C 1.370 177.383 176.094 -0.136 0.000 1.059 404 V CA 0.770 62.975 62.300 -0.157 0.000 1.138 404 V CB 0.975 32.412 31.823 -0.643 0.000 0.940 404 V HN 0.531 nan 8.190 nan 0.000 0.489 405 T N 3.449 117.979 114.554 -0.040 0.000 2.849 405 T HA 0.409 4.728 4.350 -0.051 0.000 0.284 405 T C 1.356 176.074 174.700 0.031 0.000 1.004 405 T CA -0.061 62.059 62.100 0.033 0.000 1.021 405 T CB 1.336 70.286 68.868 0.136 0.000 1.013 405 T HN 0.876 nan 8.240 nan 0.000 0.527 406 G N -0.411 108.443 108.800 0.091 0.000 2.418 406 G HA2 -0.209 3.720 3.960 -0.051 0.000 0.217 406 G HA3 -0.209 3.720 3.960 -0.051 0.000 0.217 406 G C 1.168 176.121 174.900 0.088 0.000 1.158 406 G CA 0.841 46.008 45.100 0.110 0.000 0.771 406 G HN 0.854 nan 8.290 nan 0.000 0.545 407 Y N 1.430 121.718 120.300 -0.020 0.000 2.145 407 Y HA -0.102 4.417 4.550 -0.052 0.000 0.286 407 Y C 2.724 178.517 175.900 -0.178 0.000 1.145 407 Y CA 2.257 60.315 58.100 -0.071 0.000 1.148 407 Y CB -0.273 38.167 38.460 -0.033 0.000 0.981 407 Y HN 0.356 nan 8.280 nan 0.000 0.507 408 E N -0.724 119.255 120.200 -0.368 0.000 2.077 408 E HA -0.206 4.113 4.350 -0.051 0.000 0.193 408 E C 2.020 178.070 176.600 -0.917 0.000 0.989 408 E CA 1.255 57.144 56.400 -0.851 0.000 0.800 408 E CB -0.429 28.911 29.700 -0.600 0.000 0.746 408 E HN 0.430 nan 8.360 nan 0.000 0.452 409 F N 2.068 121.680 119.950 -0.565 0.000 2.102 409 F HA -0.163 4.333 4.527 -0.052 0.000 0.298 409 F C 2.232 177.954 175.800 -0.130 0.000 1.105 409 F CA 1.540 59.336 58.000 -0.342 0.000 1.239 409 F CB -0.442 38.455 39.000 -0.172 0.000 0.991 409 F HN -0.002 nan 8.300 nan 0.000 0.474 410 E N -0.172 120.020 120.200 -0.012 0.000 2.085 410 E HA -0.217 4.102 4.350 -0.051 0.000 0.194 410 E C 2.012 178.528 176.600 -0.140 0.000 0.994 410 E CA 1.448 57.832 56.400 -0.027 0.000 0.801 410 E CB -0.001 29.631 29.700 -0.113 0.000 0.743 410 E HN 0.315 nan 8.360 nan 0.000 0.453 411 E N 0.004 119.985 120.200 -0.366 0.000 2.106 411 E HA -0.156 4.164 4.350 -0.051 0.000 0.192 411 E C 1.936 178.488 176.600 -0.081 0.000 0.984 411 E CA 0.722 56.922 56.400 -0.335 0.000 0.806 411 E CB -0.337 28.993 29.700 -0.616 0.000 0.750 411 E HN 0.331 nan 8.360 nan 0.000 0.458 412 F N 0.626 120.505 119.950 -0.119 0.000 2.146 412 F HA -0.119 4.377 4.527 -0.051 0.000 0.298 412 F C 2.500 178.255 175.800 -0.076 0.000 1.096 412 F CA 0.306 58.263 58.000 -0.070 0.000 1.275 412 F CB -1.236 37.729 39.000 -0.059 0.000 1.008 412 F HN -0.152 nan 8.300 nan 0.000 0.480 413 V N 0.106 120.057 119.914 0.062 0.000 2.343 413 V HA -0.274 3.816 4.120 -0.051 0.000 0.247 413 V C 2.362 178.443 176.094 -0.022 0.000 1.051 413 V CA 1.671 63.931 62.300 -0.066 0.000 1.036 413 V CB -0.634 31.051 31.823 -0.230 0.000 0.654 413 V HN 0.263 nan 8.190 nan 0.000 0.451 414 K N -0.153 120.245 120.400 -0.003 0.000 2.057 414 K HA -0.228 4.061 4.320 -0.051 0.000 0.207 414 K C 2.403 179.005 176.600 0.003 0.000 1.049 414 K CA 1.645 57.930 56.287 -0.004 0.000 0.931 414 K CB -0.201 32.288 32.500 -0.018 0.000 0.714 414 K HN 0.202 nan 8.250 nan 0.000 0.440 415 R N 1.479 121.993 120.500 0.023 0.000 2.062 415 R HA 0.036 4.345 4.340 -0.051 0.000 0.229 415 R C 1.869 178.177 176.300 0.014 0.000 1.128 415 R CA 1.288 57.404 56.100 0.026 0.000 0.960 415 R CB -0.391 29.942 30.300 0.054 0.000 0.855 415 R HN 0.134 nan 8.270 nan 0.000 0.432 416 I N 0.609 121.190 120.570 0.017 0.000 2.617 416 I HA -0.058 4.081 4.170 -0.051 0.000 0.256 416 I C 0.074 176.175 176.117 -0.025 0.000 1.167 416 I CA 0.418 61.715 61.300 -0.005 0.000 1.469 416 I CB -0.092 37.909 38.000 0.002 0.000 1.098 416 I HN 0.125 nan 8.210 nan 0.000 0.436 417 K N 0.660 121.039 120.400 -0.035 0.000 3.689 417 K HA -0.156 4.133 4.320 -0.051 0.000 0.276 417 K C -2.223 174.334 176.600 -0.072 0.000 0.932 417 K CA -0.065 56.191 56.287 -0.051 0.000 0.758 417 K CB -1.438 31.041 32.500 -0.035 0.000 1.500 417 K HN 0.324 nan 8.250 nan 0.000 0.448 418 P HA -0.008 nan 4.420 nan 0.000 0.272 418 P C -0.162 177.056 177.300 -0.137 0.000 1.230 418 P CA -0.014 63.017 63.100 -0.115 0.000 0.788 418 P CB 0.701 32.320 31.700 -0.135 0.000 0.949 419 D N -0.064 120.255 120.400 -0.135 0.000 2.323 419 D HA 0.075 4.684 4.640 -0.051 0.000 0.209 419 D C 0.413 176.591 176.300 -0.203 0.000 0.973 419 D CA 0.999 54.909 54.000 -0.151 0.000 0.874 419 D CB 0.322 41.057 40.800 -0.109 0.000 0.930 419 D HN 0.160 nan 8.370 nan 0.000 0.521 420 L N 0.472 121.573 121.223 -0.203 0.000 2.513 420 L HA 0.399 4.708 4.340 -0.051 0.000 0.261 420 L C -1.849 174.879 176.870 -0.236 0.000 0.945 420 L CA -0.519 54.187 54.840 -0.224 0.000 0.848 420 L CB 2.527 44.474 42.059 -0.186 0.000 1.334 420 L HN -0.267 nan 8.230 nan 0.000 0.407 421 I N 3.172 123.588 120.570 -0.256 0.000 2.465 421 I HA 0.669 4.808 4.170 -0.051 0.000 0.291 421 I C 0.150 175.973 176.117 -0.490 0.000 1.014 421 I CA -0.621 60.518 61.300 -0.269 0.000 1.093 421 I CB 2.150 39.991 38.000 -0.265 0.000 1.267 421 I HN 0.763 nan 8.210 nan 0.000 0.431 422 G N 3.282 111.884 108.800 -0.331 0.000 2.533 422 G HA2 0.593 4.523 3.960 -0.051 0.000 0.310 422 G HA3 0.593 4.523 3.960 -0.051 0.000 0.310 422 G C -0.773 174.063 174.900 -0.105 0.000 1.266 422 G CA -0.147 44.742 45.100 -0.352 0.000 0.967 422 G HN 0.584 nan 8.290 nan 0.000 0.493 423 S N 1.011 116.668 115.700 -0.072 0.000 3.211 423 S HA 0.839 5.278 4.470 -0.051 0.000 0.320 423 S C 0.395 175.381 174.600 0.642 0.000 1.225 423 S CA 0.256 58.719 58.200 0.439 0.000 1.044 423 S CB 0.566 64.243 63.200 0.795 0.000 1.410 423 S HN 1.140 nan 8.310 nan 0.000 0.640 424 G N 0.596 109.805 108.800 0.682 0.000 2.613 424 G HA2 0.529 4.459 3.960 -0.051 0.000 0.303 424 G HA3 0.529 4.459 3.960 -0.051 0.000 0.303 424 G C 0.559 175.624 174.900 0.275 0.000 1.312 424 G CA -0.268 45.087 45.100 0.426 0.000 1.036 424 G HN 0.639 nan 8.290 nan 0.000 0.513 425 I N -0.602 120.029 120.570 0.102 0.000 2.361 425 I HA -0.051 4.088 4.170 -0.051 0.000 0.251 425 I C 2.390 178.516 176.117 0.015 0.000 1.133 425 I CA 1.451 62.771 61.300 0.034 0.000 1.413 425 I CB -0.007 38.056 38.000 0.105 0.000 1.073 425 I HN 0.468 nan 8.210 nan 0.000 0.424 426 K N -0.023 120.418 120.400 0.068 0.000 2.439 426 K HA -0.085 4.205 4.320 -0.051 0.000 0.197 426 K C 1.391 178.011 176.600 0.034 0.000 1.041 426 K CA 0.887 57.219 56.287 0.075 0.000 0.970 426 K CB 0.069 32.628 32.500 0.098 0.000 0.773 426 K HN 0.336 nan 8.250 nan 0.000 0.479 427 E N 0.547 120.756 120.200 0.015 0.000 2.340 427 E HA 0.001 4.320 4.350 -0.051 0.000 0.198 427 E C 1.489 177.795 176.600 -0.490 0.000 0.961 427 E CA 0.318 56.718 56.400 -0.001 0.000 0.905 427 E CB 0.181 30.178 29.700 0.496 0.000 0.884 427 E HN 0.103 nan 8.360 nan 0.000 0.491 428 K N 0.373 120.202 120.400 -0.950 0.000 2.015 428 K HA -0.192 4.098 4.320 -0.051 0.000 0.216 428 K C 1.194 177.226 176.600 -0.948 0.000 1.052 428 K CA 1.759 57.042 56.287 -1.674 0.000 0.937 428 K CB -0.246 31.435 32.500 -1.366 0.000 0.719 428 K HN 0.072 nan 8.250 nan 0.000 0.446 429 F N 0.712 120.484 119.950 -0.298 0.000 2.558 429 F HA 0.060 4.555 4.527 -0.053 0.000 0.298 429 F C 1.880 177.559 175.800 -0.201 0.000 1.119 429 F CA 0.404 58.307 58.000 -0.161 0.000 1.451 429 F CB -0.198 38.745 39.000 -0.096 0.000 1.091 429 F HN 0.034 nan 8.300 nan 0.000 0.563 430 I N -1.062 119.358 120.570 -0.250 0.000 2.163 430 I HA -0.294 3.845 4.170 -0.051 0.000 0.240 430 I C 2.040 177.887 176.117 -0.451 0.000 1.081 430 I CA 1.453 62.478 61.300 -0.458 0.000 1.353 430 I CB -0.481 36.999 38.000 -0.867 0.000 1.054 430 I HN -0.028 nan 8.210 nan 0.000 0.407 431 F N 0.770 120.630 119.950 -0.149 0.000 2.293 431 F HA -0.101 4.395 4.527 -0.051 0.000 0.297 431 F C 2.645 178.444 175.800 -0.002 0.000 1.089 431 F CA 0.896 58.833 58.000 -0.105 0.000 1.377 431 F CB -0.840 38.095 39.000 -0.108 0.000 1.051 431 F HN 0.067 nan 8.300 nan 0.000 0.511 432 Q N 0.361 120.285 119.800 0.205 0.000 2.124 432 Q HA -0.191 4.118 4.340 -0.051 0.000 0.202 432 Q C 2.030 178.244 176.000 0.356 0.000 0.977 432 Q CA 1.319 57.360 55.803 0.397 0.000 0.850 432 Q CB -0.225 28.774 28.738 0.436 0.000 0.901 432 Q HN 0.411 nan 8.270 nan 0.000 0.429 433 K N 0.119 120.630 120.400 0.186 0.000 2.211 433 K HA -0.049 4.240 4.320 -0.051 0.000 0.203 433 K C 1.725 178.393 176.600 0.113 0.000 1.050 433 K CA 0.921 57.283 56.287 0.126 0.000 0.945 433 K CB 0.042 32.571 32.500 0.048 0.000 0.732 433 K HN 0.224 nan 8.250 nan 0.000 0.451 434 M N -0.572 119.092 119.600 0.106 0.000 2.618 434 M HA 0.052 4.502 4.480 -0.051 0.000 0.240 434 M C 0.888 177.258 176.300 0.116 0.000 1.123 434 M CA 0.705 56.059 55.300 0.091 0.000 1.060 434 M CB 0.546 33.202 32.600 0.093 0.000 1.535 434 M HN 0.426 nan 8.290 nan 0.000 0.507 435 G N 1.339 110.261 108.800 0.204 0.000 2.157 435 G HA2 -0.235 3.694 3.960 -0.051 0.000 0.248 435 G HA3 -0.235 3.694 3.960 -0.051 0.000 0.248 435 G C -0.088 174.765 174.900 -0.079 0.000 0.979 435 G CA -0.366 44.882 45.100 0.248 0.000 0.650 435 G HN 0.381 nan 8.290 nan 0.000 0.529 436 I N 2.219 122.688 120.570 -0.169 0.000 2.325 436 I HA 0.384 4.523 4.170 -0.051 0.000 0.291 436 I C -1.812 173.865 176.117 -0.735 0.000 1.019 436 I CA -2.517 58.564 61.300 -0.366 0.000 1.302 436 I CB 1.079 38.977 38.000 -0.170 0.000 1.401 436 I HN -0.180 nan 8.210 nan 0.000 0.485 437 P HA -0.107 nan 4.420 nan 0.000 0.259 437 P C -1.005 176.153 177.300 -0.238 0.000 1.155 437 P CA 0.561 63.112 63.100 -0.914 0.000 0.759 437 P CB 0.094 31.363 31.700 -0.718 0.000 0.753 438 F N 4.409 124.297 119.950 -0.103 0.000 2.540 438 F HA 0.553 5.049 4.527 -0.051 0.000 0.317 438 F C -0.229 175.607 175.800 0.060 0.000 1.104 438 F CA -0.797 57.200 58.000 -0.005 0.000 0.913 438 F CB 1.499 40.532 39.000 0.055 0.000 1.170 438 F HN 0.046 nan 8.300 nan 0.000 0.450 439 R N 4.048 124.226 120.500 -0.537 0.000 2.534 439 R HA 0.271 4.581 4.340 -0.051 0.000 0.301 439 R C -1.014 175.069 176.300 -0.361 0.000 0.961 439 R CA -0.840 55.126 56.100 -0.224 0.000 0.871 439 R CB 1.843 32.098 30.300 -0.076 0.000 1.170 439 R HN 0.764 nan 8.270 nan 0.000 0.446 440 E N 3.161 123.389 120.200 0.046 0.000 2.257 440 E HA 0.101 4.421 4.350 -0.051 0.000 0.278 440 E C 0.489 177.223 176.600 0.222 0.000 1.049 440 E CA 0.032 56.538 56.400 0.178 0.000 0.876 440 E CB 0.782 30.569 29.700 0.145 0.000 1.035 440 E HN 0.170 nan 8.360 nan 0.000 0.419 441 M N 2.662 122.398 119.600 0.226 0.000 2.475 441 M HA 0.092 4.541 4.480 -0.051 0.000 0.283 441 M C 0.662 176.936 176.300 -0.043 0.000 1.165 441 M CA 0.345 55.839 55.300 0.323 0.000 0.976 441 M CB -0.355 32.405 32.600 0.266 0.000 1.428 441 M HN 0.569 nan 8.290 nan 0.000 0.495 442 H N -0.818 118.143 119.070 -0.182 0.000 2.348 442 H HA 0.181 4.708 4.556 -0.049 0.000 0.306 442 H C 1.655 176.626 175.328 -0.594 0.000 1.034 442 H CA 1.438 57.268 56.048 -0.364 0.000 1.395 442 H CB 0.352 30.026 29.762 -0.147 0.000 1.495 442 H HN 0.337 nan 8.280 nan 0.000 0.616 443 S N -0.508 115.064 115.700 -0.212 0.000 2.593 443 S HA -0.073 4.366 4.470 -0.051 0.000 0.217 443 S C 0.322 174.768 174.600 -0.257 0.000 0.966 443 S CA -0.206 57.822 58.200 -0.287 0.000 0.914 443 S CB -0.696 62.392 63.200 -0.186 0.000 0.776 443 S HN 0.654 nan 8.310 nan 0.000 0.523 444 W N 1.281 122.434 121.300 -0.245 0.000 3.834 444 W HA -0.212 4.419 4.660 -0.048 0.000 0.320 444 W C -0.067 176.269 176.519 -0.306 0.000 1.201 444 W CA 0.072 57.189 57.345 -0.380 0.000 0.701 444 W CB -2.346 26.688 29.460 -0.710 0.000 2.264 444 W HN 0.317 nan 8.180 nan 0.000 1.413 445 D N -0.717 119.556 120.400 -0.212 0.000 2.708 445 D HA -0.249 4.361 4.640 -0.051 0.000 0.236 445 D C 0.142 176.178 176.300 -0.441 0.000 1.146 445 D CA 2.280 55.997 54.000 -0.471 0.000 0.662 445 D CB -1.314 39.459 40.800 -0.046 0.000 1.059 445 D HN 0.577 nan 8.370 nan 0.000 0.428 446 Y N -3.089 117.303 120.300 0.154 0.000 4.177 446 Y HA -0.283 4.236 4.550 -0.052 0.000 0.227 446 Y C 0.998 176.987 175.900 0.148 0.000 1.154 446 Y CA 1.010 59.196 58.100 0.143 0.000 1.887 446 Y CB -2.158 36.389 38.460 0.145 0.000 1.594 446 Y HN 0.207 nan 8.280 nan 0.000 0.668 447 S N -1.260 114.524 115.700 0.140 0.000 2.874 447 S HA 0.904 5.343 4.470 -0.051 0.000 0.318 447 S C 0.413 175.048 174.600 0.059 0.000 1.109 447 S CA 0.424 58.707 58.200 0.139 0.000 0.878 447 S CB 1.826 65.118 63.200 0.153 0.000 1.307 447 S HN 1.727 nan 8.310 nan 0.000 0.592 448 G N 1.000 109.829 108.800 0.048 0.000 2.592 448 G HA2 0.016 3.946 3.960 -0.051 0.000 0.684 448 G HA3 0.016 3.946 3.960 -0.051 0.000 0.684 448 G C -3.240 171.718 174.900 0.097 0.000 1.291 448 G CA -0.455 44.609 45.100 -0.060 0.000 0.891 448 G HN 0.671 nan 8.290 nan 0.000 0.544 449 P HA 0.293 nan 4.420 nan 0.000 0.270 449 P C -0.394 176.956 177.300 0.083 0.000 1.223 449 P CA 0.106 63.226 63.100 0.034 0.000 0.785 449 P CB 0.526 32.267 31.700 0.069 0.000 0.923 450 Y N -1.691 118.407 120.300 -0.337 0.000 2.481 450 Y HA 0.191 4.712 4.550 -0.050 0.000 0.247 450 Y C 1.409 177.202 175.900 -0.178 0.000 1.151 450 Y CA -0.493 57.394 58.100 -0.354 0.000 1.238 450 Y CB -0.742 37.243 38.460 -0.791 0.000 1.179 450 Y HN 0.423 nan 8.280 nan 0.000 0.524 451 H N -0.811 118.180 119.070 -0.132 0.000 2.547 451 H HA 0.446 4.971 4.556 -0.051 0.000 0.362 451 H C 1.049 176.275 175.328 -0.170 0.000 1.181 451 H CA 0.012 55.896 56.048 -0.273 0.000 1.376 451 H CB 0.995 30.622 29.762 -0.226 0.000 1.488 451 H HN 0.313 nan 8.280 nan 0.000 0.583 452 G N 0.381 109.077 108.800 -0.173 0.000 2.697 452 G HA2 -0.339 3.590 3.960 -0.051 0.000 0.240 452 G HA3 -0.339 3.590 3.960 -0.051 0.000 0.240 452 G C 0.088 174.736 174.900 -0.420 0.000 1.346 452 G CA 0.338 45.148 45.100 -0.485 0.000 0.887 452 G HN 0.496 nan 8.290 nan 0.000 0.569 453 F N 0.159 119.941 119.950 -0.281 0.000 2.187 453 F HA 0.118 4.615 4.527 -0.051 0.000 0.295 453 F C 2.612 178.464 175.800 0.086 0.000 1.091 453 F CA 1.684 59.618 58.000 -0.109 0.000 1.308 453 F CB -0.358 38.518 39.000 -0.207 0.000 1.030 453 F HN 0.362 nan 8.300 nan 0.000 0.487 454 D N -0.172 120.376 120.400 0.246 0.000 2.218 454 D HA -0.094 4.515 4.640 -0.051 0.000 0.204 454 D C 2.494 178.909 176.300 0.191 0.000 0.976 454 D CA 1.327 55.472 54.000 0.241 0.000 0.853 454 D CB -0.764 40.167 40.800 0.219 0.000 0.939 454 D HN 0.332 nan 8.370 nan 0.000 0.481 455 G N -0.279 108.610 108.800 0.149 0.000 2.448 455 G HA2 -0.228 3.702 3.960 -0.051 0.000 0.218 455 G HA3 -0.228 3.702 3.960 -0.051 0.000 0.218 455 G C 1.365 176.329 174.900 0.106 0.000 1.135 455 G CA -0.084 45.093 45.100 0.129 0.000 0.784 455 G HN 0.214 nan 8.290 nan 0.000 0.543 456 F N 2.487 122.429 119.950 -0.013 0.000 2.234 456 F HA 0.122 4.618 4.527 -0.051 0.000 0.299 456 F C 2.634 178.462 175.800 0.046 0.000 1.087 456 F CA 0.901 58.887 58.000 -0.022 0.000 1.340 456 F CB -0.171 38.834 39.000 0.009 0.000 1.031 456 F HN 0.207 nan 8.300 nan 0.000 0.500 457 A N 0.601 123.460 122.820 0.066 0.000 1.898 457 A HA -0.117 4.173 4.320 -0.051 0.000 0.216 457 A C 2.276 179.777 177.584 -0.138 0.000 1.181 457 A CA 1.922 53.955 52.037 -0.006 0.000 0.620 457 A CB -1.075 18.016 19.000 0.153 0.000 0.819 457 A HN 0.470 nan 8.150 nan 0.000 0.442 458 I N -2.054 118.471 120.570 -0.075 0.000 2.286 458 I HA -0.148 3.992 4.170 -0.051 0.000 0.245 458 I C 2.326 178.257 176.117 -0.310 0.000 1.104 458 I CA 1.253 62.505 61.300 -0.079 0.000 1.397 458 I CB -0.456 37.607 38.000 0.105 0.000 1.072 458 I HN 0.402 nan 8.210 nan 0.000 0.417 459 F N 2.361 121.835 119.950 -0.794 0.000 2.043 459 F HA -0.339 4.157 4.527 -0.052 0.000 0.297 459 F C 2.533 177.799 175.800 -0.889 0.000 1.121 459 F CA 1.775 58.974 58.000 -1.336 0.000 1.199 459 F CB -0.482 37.763 39.000 -1.258 0.000 0.968 459 F HN 0.022 nan 8.300 nan 0.000 0.478 460 A N 1.064 123.384 122.820 -0.834 0.000 1.883 460 A HA -0.264 4.025 4.320 -0.051 0.000 0.217 460 A C 2.162 179.065 177.584 -1.134 0.000 1.186 460 A CA 2.421 53.890 52.037 -0.946 0.000 0.624 460 A CB -0.923 17.553 19.000 -0.872 0.000 0.822 460 A HN 0.626 nan 8.150 nan 0.000 0.444 461 R N -0.319 119.512 120.500 -1.115 0.000 2.115 461 R HA -0.061 4.248 4.340 -0.051 0.000 0.230 461 R C 1.124 177.133 176.300 -0.483 0.000 1.111 461 R CA 1.752 57.281 56.100 -0.952 0.000 0.976 461 R CB -0.693 29.339 30.300 -0.448 0.000 0.870 461 R HN 0.338 nan 8.270 nan 0.000 0.445 462 D N 0.430 120.574 120.400 -0.426 0.000 2.123 462 D HA -0.060 4.549 4.640 -0.051 0.000 0.200 462 D C 1.814 177.937 176.300 -0.297 0.000 0.976 462 D CA 1.185 55.032 54.000 -0.255 0.000 0.831 462 D CB -0.069 40.646 40.800 -0.142 0.000 0.974 462 D HN 0.158 nan 8.370 nan 0.000 0.469 463 M N 0.514 119.800 119.600 -0.523 0.000 2.117 463 M HA -0.119 4.330 4.480 -0.051 0.000 0.262 463 M C 1.819 177.975 176.300 -0.240 0.000 1.065 463 M CA 1.206 56.255 55.300 -0.420 0.000 1.114 463 M CB -0.982 31.244 32.600 -0.623 0.000 1.361 463 M HN -0.005 nan 8.290 nan 0.000 0.408 464 D N 0.605 120.843 120.400 -0.271 0.000 2.097 464 D HA -0.179 4.430 4.640 -0.051 0.000 0.195 464 D C 2.120 178.409 176.300 -0.018 0.000 0.989 464 D CA 1.823 55.761 54.000 -0.102 0.000 0.827 464 D CB -0.134 40.636 40.800 -0.050 0.000 0.966 464 D HN 0.458 nan 8.370 nan 0.000 0.456 465 M N -1.227 118.353 119.600 -0.033 0.000 2.159 465 M HA -0.074 4.376 4.480 -0.051 0.000 0.263 465 M C 1.798 178.162 176.300 0.107 0.000 1.063 465 M CA 1.745 57.071 55.300 0.044 0.000 1.110 465 M CB -0.508 32.113 32.600 0.035 0.000 1.374 465 M HN -0.180 nan 8.290 nan 0.000 0.411 466 T N 1.439 116.054 114.554 0.102 0.000 2.814 466 T HA 0.040 4.359 4.350 -0.051 0.000 0.254 466 T C 1.731 176.570 174.700 0.233 0.000 1.037 466 T CA 1.121 63.355 62.100 0.223 0.000 1.143 466 T CB -0.262 68.701 68.868 0.157 0.000 0.866 466 T HN 0.339 nan 8.240 nan 0.000 0.431 467 L N 2.204 123.460 121.223 0.055 0.000 2.079 467 L HA 0.066 4.375 4.340 -0.051 0.000 0.210 467 L C 0.951 177.872 176.870 0.084 0.000 1.081 467 L CA 1.798 56.628 54.840 -0.016 0.000 0.752 467 L CB -0.964 41.062 42.059 -0.054 0.000 0.896 467 L HN 0.104 nan 8.230 nan 0.000 0.433 468 N N 0.454 119.228 118.700 0.123 0.000 2.327 468 N HA 0.028 4.737 4.740 -0.051 0.000 0.231 468 N C -0.110 175.516 175.510 0.193 0.000 1.130 468 N CA -0.016 53.119 53.050 0.142 0.000 0.845 468 N CB -0.509 38.035 38.487 0.095 0.000 1.073 468 N HN 0.417 nan 8.380 nan 0.000 0.496 469 N N 2.018 120.906 118.700 0.313 0.000 2.520 469 N HA 0.069 4.778 4.740 -0.051 0.000 0.273 469 N C -1.412 174.170 175.510 0.120 0.000 1.155 469 N CA -1.200 51.967 53.050 0.195 0.000 0.967 469 N CB 1.727 40.302 38.487 0.146 0.000 1.092 469 N HN -0.004 nan 8.380 nan 0.000 0.457 470 P HA -0.148 nan 4.420 nan 0.000 0.218 470 P C 1.594 178.848 177.300 -0.076 0.000 1.146 470 P CA 1.060 64.163 63.100 0.004 0.000 0.813 470 P CB -0.267 31.432 31.700 -0.001 0.000 0.778 471 C N -3.479 115.680 119.300 -0.235 0.000 2.419 471 C HA -0.003 4.426 4.460 -0.051 0.000 0.281 471 C C 2.491 177.243 174.990 -0.396 0.000 1.336 471 C CA -0.462 58.331 59.018 -0.374 0.000 1.770 471 C CB -2.489 24.909 27.740 -0.571 0.000 1.929 471 C HN 0.216 nan 8.230 nan 0.000 0.509 472 W N 1.389 122.707 121.300 0.030 0.000 2.425 472 W HA 0.065 4.694 4.660 -0.052 0.000 0.277 472 W C 2.434 178.961 176.519 0.013 0.000 1.231 472 W CA 0.315 57.675 57.345 0.026 0.000 1.248 472 W CB -0.248 29.230 29.460 0.029 0.000 1.117 472 W HN 0.163 nan 8.180 nan 0.000 0.568 473 K N 0.586 121.080 120.400 0.156 0.000 2.504 473 K HA -0.030 4.259 4.320 -0.051 0.000 0.195 473 K C 0.959 177.583 176.600 0.040 0.000 1.036 473 K CA 0.834 57.177 56.287 0.094 0.000 0.984 473 K CB -0.056 32.485 32.500 0.068 0.000 0.788 473 K HN 0.102 nan 8.250 nan 0.000 0.488 474 K N 0.849 121.255 120.400 0.010 0.000 2.498 474 K HA 0.199 4.489 4.320 -0.051 0.000 0.207 474 K C 1.218 177.795 176.600 -0.037 0.000 1.033 474 K CA -0.112 56.158 56.287 -0.028 0.000 1.138 474 K CB 0.512 32.982 32.500 -0.050 0.000 0.860 474 K HN 0.023 nan 8.250 nan 0.000 0.490 475 L N 0.026 121.250 121.223 0.001 0.000 2.395 475 L HA 0.046 4.355 4.340 -0.051 0.000 0.218 475 L C 0.834 177.673 176.870 -0.052 0.000 1.130 475 L CA 0.968 55.807 54.840 -0.001 0.000 0.826 475 L CB -0.104 41.999 42.059 0.074 0.000 0.941 475 L HN 0.301 nan 8.230 nan 0.000 0.451 476 Q N 0.251 120.001 119.800 -0.083 0.000 2.333 476 Q HA 0.531 4.840 4.340 -0.051 0.000 0.267 476 Q C -0.481 175.363 176.000 -0.260 0.000 1.012 476 Q CA -0.468 55.246 55.803 -0.147 0.000 0.824 476 Q CB 2.349 31.025 28.738 -0.103 0.000 1.290 476 Q HN 0.203 nan 8.270 nan 0.000 0.449 477 A N 5.081 127.630 122.820 -0.452 0.000 2.498 477 A HA 0.224 4.513 4.320 -0.051 0.000 0.239 477 A C -1.681 175.471 177.584 -0.719 0.000 1.068 477 A CA -1.001 50.518 52.037 -0.863 0.000 0.766 477 A CB -0.095 17.953 19.000 -1.587 0.000 1.003 477 A HN 0.766 nan 8.150 nan 0.000 0.497 478 P HA -0.094 nan 4.420 nan 0.000 0.240 478 P C 0.227 177.586 177.300 0.099 0.000 1.186 478 P CA 1.250 64.300 63.100 -0.084 0.000 0.755 478 P CB -0.319 31.434 31.700 0.089 0.000 0.870 479 W N -1.770 119.536 121.300 0.010 0.000 2.725 479 W HA 0.555 5.184 4.660 -0.051 0.000 0.336 479 W C -0.418 176.106 176.519 0.010 0.000 1.012 479 W CA -0.402 56.948 57.345 0.009 0.000 1.566 479 W CB 0.017 29.482 29.460 0.007 0.000 1.068 479 W HN -0.236 nan 8.180 nan 0.000 0.546 480 E N 0.000 120.026 120.200 -0.290 0.000 2.725 480 E HA 0.000 4.319 4.350 -0.051 0.000 0.291 480 E CA 0.000 56.270 56.400 -0.216 0.000 0.976 480 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 480 E HN 0.000 nan 8.360 nan 0.000 0.440