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 1z01_1_C DATA FIRST_RESID 16 DATA SEQUENCE ISDARANNAK TQSQYQPYKD AAWGFINHWY PALFTHELEE DQVQGIQICG DATA SEQUENCE VPIVLRRVNG KVFALKDQCL HRGVRLSEKP TCFTKSTISC WYHGFTFDLE DATA SEQUENCE TGKLVTIVAN PEDKLIGTTG VTTYPVHEVN GMIFVFVRED DFPDEDVPPL DATA SEQUENCE AHDLPFRFPE RSEQFPHPLW PSSPSVLDDN AVVHGMHRTG FGNWRIACEN DATA SEQUENCE GFDNAHILVH KDNTIVHAMD WVLPLGLLPT SDDCIAVVED DDGPKGMMQW DATA SEQUENCE LFTDKWAPVL ENQELGLKVE GLKGRHYRTS VVLPGVLMVE NWPEEHVVQY DATA SEQUENCE EWYVPITDDT HEYWEILVRV CPTDEDRKKF QYRYDHMYKP LCLHGFNDSD DATA SEQUENCE LYAREAMQNF YYDGTGWDDE QLVATDISPI TWRKLASRWN RGIAKPGRGV DATA SEQUENCE AGAVKDTSLI FKQTADGKRP GYKVEQI 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.133 176.117 0.027 0.000 1.063 16 I CA 0.000 61.319 61.300 0.031 0.000 1.566 16 I CB 0.000 38.021 38.000 0.035 0.000 1.214 17 S N 2.940 118.656 115.700 0.027 0.000 2.565 17 S HA 0.210 4.677 4.470 -0.005 0.000 0.276 17 S C 0.699 175.315 174.600 0.027 0.000 1.326 17 S CA -0.168 58.046 58.200 0.024 0.000 1.045 17 S CB 0.898 64.111 63.200 0.022 0.000 0.918 17 S HN 0.556 nan 8.310 nan 0.000 0.505 18 D N 3.253 123.667 120.400 0.023 0.000 2.363 18 D HA 0.117 4.754 4.640 -0.005 0.000 0.220 18 D C 1.513 177.829 176.300 0.026 0.000 0.994 18 D CA 0.789 54.803 54.000 0.023 0.000 0.890 18 D CB -0.165 40.646 40.800 0.018 0.000 0.906 18 D HN 0.576 nan 8.370 nan 0.000 0.530 19 A N 0.864 123.699 122.820 0.026 0.000 2.251 19 A HA 0.001 4.318 4.320 -0.005 0.000 0.209 19 A C 1.048 178.653 177.584 0.035 0.000 1.187 19 A CA -0.243 51.810 52.037 0.027 0.000 0.823 19 A CB -0.362 18.651 19.000 0.022 0.000 0.846 19 A HN 0.210 nan 8.150 nan 0.000 0.486 20 R N -1.285 119.240 120.500 0.041 0.000 2.539 20 R HA 0.579 4.916 4.340 -0.005 0.000 0.275 20 R C 0.887 177.224 176.300 0.063 0.000 1.077 20 R CA 0.273 56.406 56.100 0.054 0.000 1.097 20 R CB 0.647 30.985 30.300 0.063 0.000 1.018 20 R HN -0.041 nan 8.270 nan 0.000 0.483 21 A N 2.901 125.766 122.820 0.075 0.000 1.969 21 A HA -0.195 4.122 4.320 -0.005 0.000 0.218 21 A C 0.847 178.493 177.584 0.105 0.000 1.169 21 A CA 1.274 53.362 52.037 0.085 0.000 0.635 21 A CB -0.914 18.143 19.000 0.095 0.000 0.810 21 A HN 0.966 nan 8.150 nan 0.000 0.445 22 N N 1.366 120.142 118.700 0.127 0.000 3.050 22 N HA 0.085 4.822 4.740 -0.005 0.000 0.289 22 N C -0.175 175.394 175.510 0.099 0.000 1.209 22 N CA -0.259 52.886 53.050 0.158 0.000 1.154 22 N CB -0.254 38.378 38.487 0.241 0.000 1.444 22 N HN 0.683 nan 8.380 nan 0.000 0.529 23 N N 0.349 119.086 118.700 0.062 0.000 2.364 23 N HA 0.140 4.877 4.740 -0.005 0.000 0.264 23 N C 1.012 176.523 175.510 0.001 0.000 1.263 23 N CA -0.587 52.482 53.050 0.032 0.000 0.959 23 N CB 0.702 39.204 38.487 0.025 0.000 1.204 23 N HN 0.250 nan 8.380 nan 0.000 0.550 24 A N 0.514 123.330 122.820 -0.006 0.000 1.892 24 A HA -0.245 4.072 4.320 -0.005 0.000 0.218 24 A C 2.196 179.745 177.584 -0.058 0.000 1.188 24 A CA 1.493 53.513 52.037 -0.028 0.000 0.631 24 A CB -0.754 18.237 19.000 -0.016 0.000 0.822 24 A HN 0.754 nan 8.150 nan 0.000 0.447 25 K N -0.650 119.726 120.400 -0.042 0.000 2.057 25 K HA -0.121 4.196 4.320 -0.005 0.000 0.207 25 K C 2.078 178.628 176.600 -0.082 0.000 1.049 25 K CA 2.095 58.353 56.287 -0.049 0.000 0.931 25 K CB -0.836 31.651 32.500 -0.022 0.000 0.714 25 K HN 0.505 nan 8.250 nan 0.000 0.440 26 T N 1.818 116.330 114.554 -0.071 0.000 2.674 26 T HA -0.125 4.222 4.350 -0.005 0.000 0.265 26 T C 1.937 176.421 174.700 -0.360 0.000 1.039 26 T CA 1.340 63.387 62.100 -0.089 0.000 1.150 26 T CB -0.115 68.770 68.868 0.028 0.000 0.864 26 T HN 0.385 nan 8.240 nan 0.000 0.427 27 Q N 1.142 120.702 119.800 -0.401 0.000 2.135 27 Q HA -0.114 4.223 4.340 -0.005 0.000 0.204 27 Q C 2.662 178.273 176.000 -0.648 0.000 0.981 27 Q CA 1.693 57.046 55.803 -0.750 0.000 0.856 27 Q CB -0.380 28.209 28.738 -0.248 0.000 0.902 27 Q HN 0.661 nan 8.270 nan 0.000 0.425 28 S N 0.212 115.718 115.700 -0.323 0.000 2.474 28 S HA -0.136 4.331 4.470 -0.005 0.000 0.235 28 S C 1.604 176.093 174.600 -0.185 0.000 0.997 28 S CA 0.709 58.791 58.200 -0.196 0.000 0.949 28 S CB -0.049 63.085 63.200 -0.110 0.000 0.766 28 S HN 0.349 nan 8.310 nan 0.000 0.517 29 Q N 0.193 119.845 119.800 -0.247 0.000 2.451 29 Q HA 0.075 4.412 4.340 -0.005 0.000 0.206 29 Q C -0.218 175.769 176.000 -0.022 0.000 0.947 29 Q CA 0.469 56.203 55.803 -0.116 0.000 0.937 29 Q CB 0.002 28.706 28.738 -0.057 0.000 1.025 29 Q HN 1.052 nan 8.270 nan 0.000 0.511 30 Y N -3.093 117.211 120.300 0.006 0.000 2.658 30 Y HA 0.410 4.957 4.550 -0.006 0.000 0.273 30 Y C 1.030 176.953 175.900 0.040 0.000 0.992 30 Y CA -0.814 57.290 58.100 0.007 0.000 1.105 30 Y CB -0.500 37.934 38.460 -0.044 0.000 1.188 30 Y HN -0.189 nan 8.280 nan 0.000 0.616 31 Q N 2.391 122.257 119.800 0.109 0.000 2.046 31 Q HA 0.049 4.386 4.340 -0.005 0.000 0.200 31 Q C -0.983 175.072 176.000 0.091 0.000 0.975 31 Q CA 1.932 57.781 55.803 0.075 0.000 0.836 31 Q CB -1.002 27.744 28.738 0.014 0.000 0.896 31 Q HN 0.370 nan 8.270 nan 0.000 0.428 32 P HA -0.174 nan 4.420 nan 0.000 0.216 32 P C 0.652 178.065 177.300 0.188 0.000 1.153 32 P CA 1.232 64.417 63.100 0.142 0.000 0.858 32 P CB -0.288 31.503 31.700 0.152 0.000 0.789 33 Y N 1.020 121.371 120.300 0.085 0.000 2.224 33 Y HA -0.195 4.352 4.550 -0.005 0.000 0.289 33 Y C 1.959 177.674 175.900 -0.308 0.000 1.146 33 Y CA 1.709 59.804 58.100 -0.007 0.000 1.182 33 Y CB -0.348 38.071 38.460 -0.068 0.000 0.983 33 Y HN -0.161 nan 8.280 nan 0.000 0.524 34 K N -0.387 119.919 120.400 -0.157 0.000 2.211 34 K HA -0.140 4.177 4.320 -0.005 0.000 0.203 34 K C 0.992 177.331 176.600 -0.434 0.000 1.050 34 K CA 1.358 57.336 56.287 -0.515 0.000 0.945 34 K CB -0.055 32.309 32.500 -0.227 0.000 0.732 34 K HN 0.338 nan 8.250 nan 0.000 0.451 35 D N 0.170 120.446 120.400 -0.208 0.000 2.349 35 D HA 0.000 4.637 4.640 -0.005 0.000 0.215 35 D C 0.439 176.674 176.300 -0.108 0.000 1.016 35 D CA 0.334 54.263 54.000 -0.118 0.000 0.870 35 D CB 0.384 41.171 40.800 -0.021 0.000 0.917 35 D HN 0.088 nan 8.370 nan 0.000 0.524 36 A N 0.374 123.057 122.820 -0.229 0.000 3.163 36 A HA 0.545 4.862 4.320 -0.005 0.000 0.283 36 A C 1.776 179.275 177.584 -0.141 0.000 1.412 36 A CA 0.145 52.042 52.037 -0.233 0.000 1.053 36 A CB -0.245 18.397 19.000 -0.598 0.000 1.082 36 A HN 0.082 nan 8.150 nan 0.000 0.639 37 A N -0.380 122.389 122.820 -0.084 0.000 1.940 37 A HA -0.141 4.176 4.320 -0.005 0.000 0.219 37 A C 1.510 179.145 177.584 0.085 0.000 1.176 37 A CA 1.238 53.246 52.037 -0.050 0.000 0.631 37 A CB -0.624 18.335 19.000 -0.069 0.000 0.814 37 A HN 0.796 nan 8.150 nan 0.000 0.446 38 W N -0.619 120.718 121.300 0.062 0.000 3.077 38 W HA 0.391 5.049 4.660 -0.003 0.000 0.245 38 W C 1.276 177.749 176.519 -0.077 0.000 1.316 38 W CA 1.254 58.617 57.345 0.031 0.000 1.537 38 W CB -0.255 29.201 29.460 -0.005 0.000 1.131 38 W HN 0.699 nan 8.180 nan 0.000 0.695 39 G N -0.533 108.314 108.800 0.078 0.000 2.612 39 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.686 39 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.686 39 G C -1.038 173.700 174.900 -0.270 0.000 1.274 39 G CA -1.375 43.497 45.100 -0.379 0.000 0.849 39 G HN -0.057 nan 8.290 nan 0.000 0.595 40 F N 0.247 120.127 119.950 -0.117 0.000 2.411 40 F HA 0.608 5.132 4.527 -0.006 0.000 0.355 40 F C 1.191 177.042 175.800 0.084 0.000 1.117 40 F CA -0.637 57.368 58.000 0.008 0.000 1.139 40 F CB 1.295 40.228 39.000 -0.112 0.000 1.120 40 F HN 0.559 nan 8.300 nan 0.000 0.493 41 I N 3.503 124.247 120.570 0.289 0.000 2.918 41 I HA 0.293 4.460 4.170 -0.005 0.000 0.316 41 I C -0.010 176.123 176.117 0.027 0.000 1.001 41 I CA -0.402 60.972 61.300 0.123 0.000 1.142 41 I CB 0.975 38.994 38.000 0.033 0.000 1.356 41 I HN 0.808 nan 8.210 nan 0.000 0.524 42 N N 2.100 120.573 118.700 -0.378 0.000 2.814 42 N HA -0.187 4.550 4.740 -0.005 0.000 0.247 42 N C -1.335 173.580 175.510 -0.992 0.000 1.089 42 N CA 0.235 52.732 53.050 -0.921 0.000 0.682 42 N CB -1.274 36.813 38.487 -0.667 0.000 0.970 42 N HN 0.562 nan 8.380 nan 0.000 0.554 43 H N -1.798 116.708 119.070 -0.940 0.000 2.985 43 H HA 0.479 5.033 4.556 -0.005 0.000 0.360 43 H C -0.974 173.969 175.328 -0.641 0.000 1.221 43 H CA -0.419 55.303 56.048 -0.543 0.000 1.121 43 H CB 0.741 30.279 29.762 -0.374 0.000 1.854 43 H HN 0.147 nan 8.280 nan 0.000 0.551 44 W N 1.612 122.853 121.300 -0.098 0.000 2.315 44 W HA 0.445 5.102 4.660 -0.004 0.000 0.316 44 W C -0.900 175.441 176.519 -0.296 0.000 1.211 44 W CA -0.005 57.321 57.345 -0.030 0.000 1.201 44 W CB 0.523 29.999 29.460 0.026 0.000 1.184 44 W HN 0.371 nan 8.180 nan 0.000 0.544 45 Y N 3.147 123.585 120.300 0.229 0.000 2.524 45 Y HA 0.349 4.896 4.550 -0.006 0.000 0.347 45 Y C -1.967 173.749 175.900 -0.307 0.000 1.005 45 Y CA -2.940 55.129 58.100 -0.052 0.000 1.025 45 Y CB 2.053 40.413 38.460 -0.167 0.000 1.275 45 Y HN 0.136 nan 8.280 nan 0.000 0.460 46 P HA 0.141 nan 4.420 nan 0.000 0.271 46 P C -0.456 176.198 177.300 -1.077 0.000 1.220 46 P CA 0.321 62.401 63.100 -1.701 0.000 0.768 46 P CB 1.871 31.690 31.700 -3.134 0.000 0.848 47 A N 4.746 127.181 122.820 -0.642 0.000 1.944 47 A HA 0.346 4.663 4.320 -0.005 0.000 0.207 47 A C 0.750 178.355 177.584 0.034 0.000 1.265 47 A CA 0.866 52.804 52.037 -0.166 0.000 0.712 47 A CB -0.020 18.923 19.000 -0.095 0.000 0.915 47 A HN 0.530 nan 8.150 nan 0.000 0.470 48 L N -2.143 119.043 121.223 -0.062 0.000 2.622 48 L HA 0.458 4.795 4.340 -0.005 0.000 0.258 48 L C -1.360 175.475 176.870 -0.058 0.000 0.996 48 L CA -0.847 54.010 54.840 0.029 0.000 0.858 48 L CB 1.962 44.036 42.059 0.025 0.000 1.449 48 L HN 0.282 nan 8.230 nan 0.000 0.411 49 F N -0.250 119.704 119.950 0.005 0.000 2.382 49 F HA 0.160 4.684 4.527 -0.005 0.000 0.331 49 F C 1.696 177.359 175.800 -0.227 0.000 1.121 49 F CA -0.027 57.868 58.000 -0.175 0.000 1.183 49 F CB 1.463 40.151 39.000 -0.519 0.000 1.207 49 F HN 0.530 nan 8.300 nan 0.000 0.555 50 T N -0.112 114.494 114.554 0.086 0.000 2.737 50 T HA -0.279 4.067 4.350 -0.005 0.000 0.269 50 T C 1.664 176.408 174.700 0.073 0.000 1.040 50 T CA 2.173 64.312 62.100 0.066 0.000 1.142 50 T CB -0.627 68.298 68.868 0.095 0.000 0.861 50 T HN 0.687 nan 8.240 nan 0.000 0.456 51 H N 0.815 119.969 119.070 0.139 0.000 2.545 51 H HA 0.182 4.735 4.556 -0.005 0.000 0.282 51 H C 1.604 176.990 175.328 0.097 0.000 1.020 51 H CA 0.894 56.994 56.048 0.087 0.000 1.243 51 H CB -0.423 29.361 29.762 0.036 0.000 1.377 51 H HN 0.393 nan 8.280 nan 0.000 0.581 52 E N 0.002 120.204 120.200 0.004 0.000 2.489 52 E HA 0.178 4.525 4.350 -0.005 0.000 0.193 52 E C -0.375 176.271 176.600 0.076 0.000 1.057 52 E CA -0.016 56.437 56.400 0.088 0.000 0.866 52 E CB 0.487 30.223 29.700 0.060 0.000 0.916 52 E HN 0.372 nan 8.360 nan 0.000 0.500 53 L N 1.641 122.906 121.223 0.069 0.000 2.529 53 L HA 0.241 4.578 4.340 -0.005 0.000 0.260 53 L C -0.734 176.177 176.870 0.068 0.000 0.997 53 L CA -0.296 54.581 54.840 0.062 0.000 0.885 53 L CB 1.225 43.314 42.059 0.051 0.000 1.185 53 L HN -0.133 nan 8.230 nan 0.000 0.442 54 E N 1.379 121.619 120.200 0.067 0.000 2.359 54 E HA 0.193 4.540 4.350 -0.005 0.000 0.255 54 E C -0.608 176.027 176.600 0.059 0.000 1.191 54 E CA -0.850 55.589 56.400 0.064 0.000 0.952 54 E CB 0.877 30.612 29.700 0.059 0.000 1.152 54 E HN 0.400 nan 8.360 nan 0.000 0.496 55 E N 1.070 121.303 120.200 0.056 0.000 2.558 55 E HA -0.148 4.199 4.350 -0.005 0.000 0.255 55 E C -0.667 175.964 176.600 0.052 0.000 0.968 55 E CA 0.597 57.031 56.400 0.057 0.000 0.939 55 E CB -0.053 29.678 29.700 0.051 0.000 0.921 55 E HN 0.455 nan 8.360 nan 0.000 0.477 56 D N 1.595 122.030 120.400 0.059 0.000 3.046 56 D HA -0.236 4.401 4.640 -0.005 0.000 0.210 56 D C -0.539 175.785 176.300 0.039 0.000 1.124 56 D CA 1.338 55.366 54.000 0.047 0.000 0.986 56 D CB -0.970 39.849 40.800 0.032 0.000 1.118 56 D HN 0.703 nan 8.370 nan 0.000 0.416 57 Q N 0.200 120.028 119.800 0.046 0.000 2.259 57 Q HA 0.473 4.810 4.340 -0.005 0.000 0.249 57 Q C -0.778 175.249 176.000 0.043 0.000 0.914 57 Q CA -0.391 55.435 55.803 0.038 0.000 0.904 57 Q CB 1.343 30.106 28.738 0.041 0.000 1.213 57 Q HN 0.023 nan 8.270 nan 0.000 0.428 58 V N 3.646 123.578 119.914 0.031 0.000 2.495 58 V HA 0.376 4.493 4.120 -0.005 0.000 0.298 58 V C -0.849 175.255 176.094 0.017 0.000 1.031 58 V CA -0.640 61.681 62.300 0.034 0.000 0.871 58 V CB 1.708 33.552 31.823 0.034 0.000 0.988 58 V HN 0.808 nan 8.190 nan 0.000 0.432 59 Q N 2.524 122.331 119.800 0.012 0.000 2.331 59 Q HA 0.715 5.051 4.340 -0.005 0.000 0.272 59 Q C -0.404 175.569 176.000 -0.045 0.000 1.062 59 Q CA -0.156 55.636 55.803 -0.018 0.000 0.806 59 Q CB 2.247 30.974 28.738 -0.018 0.000 1.312 59 Q HN 0.904 nan 8.270 nan 0.000 0.431 60 G N 3.459 112.214 108.800 -0.075 0.000 2.388 60 G HA2 0.716 4.673 3.960 -0.005 0.000 0.330 60 G HA3 0.716 4.673 3.960 -0.005 0.000 0.330 60 G C -0.622 174.146 174.900 -0.222 0.000 1.142 60 G CA -0.473 44.564 45.100 -0.104 0.000 0.908 60 G HN 0.775 nan 8.290 nan 0.000 0.473 61 I N -1.880 118.526 120.570 -0.274 0.000 3.467 61 I HA 0.789 4.956 4.170 -0.005 0.000 0.314 61 I C -1.321 174.616 176.117 -0.300 0.000 1.177 61 I CA -1.354 59.641 61.300 -0.509 0.000 0.943 61 I CB 2.478 40.065 38.000 -0.689 0.000 1.338 61 I HN 0.466 nan 8.210 nan 0.000 0.482 62 Q N 1.491 121.147 119.800 -0.240 0.000 2.281 62 Q HA 0.674 5.011 4.340 -0.005 0.000 0.263 62 Q C -2.167 173.856 176.000 0.039 0.000 0.989 62 Q CA -0.521 55.245 55.803 -0.062 0.000 0.852 62 Q CB 2.794 31.529 28.738 -0.005 0.000 1.337 62 Q HN 0.710 nan 8.270 nan 0.000 0.418 63 I N 2.212 122.736 120.570 -0.078 0.000 2.619 63 I HA 0.298 4.465 4.170 -0.005 0.000 0.292 63 I C -0.039 175.957 176.117 -0.201 0.000 1.100 63 I CA -0.904 60.289 61.300 -0.178 0.000 1.043 63 I CB 2.145 39.967 38.000 -0.297 0.000 1.239 63 I HN 0.897 nan 8.210 nan 0.000 0.420 64 C N 4.936 124.103 119.300 -0.222 0.000 4.274 64 C HA -0.165 4.292 4.460 -0.005 0.000 0.297 64 C C 1.602 176.656 174.990 0.107 0.000 1.446 64 C CA 0.828 59.785 59.018 -0.101 0.000 2.016 64 C CB -2.482 25.155 27.740 -0.171 0.000 1.273 64 C HN 1.355 nan 8.230 nan 0.000 0.782 65 G N -1.977 106.941 108.800 0.196 0.000 2.184 65 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.264 65 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.264 65 G C -0.013 174.930 174.900 0.071 0.000 0.975 65 G CA 0.305 45.584 45.100 0.297 0.000 0.642 65 G HN 1.350 nan 8.290 nan 0.000 0.536 66 V N 3.394 123.296 119.914 -0.020 0.000 2.385 66 V HA 0.445 4.562 4.120 -0.005 0.000 0.269 66 V C -1.437 174.592 176.094 -0.107 0.000 1.043 66 V CA -1.449 60.805 62.300 -0.078 0.000 0.906 66 V CB 1.428 33.162 31.823 -0.149 0.000 0.995 66 V HN 0.235 nan 8.190 nan 0.000 0.467 67 P HA 0.409 nan 4.420 nan 0.000 0.282 67 P C -0.804 176.434 177.300 -0.103 0.000 1.262 67 P CA 0.032 63.089 63.100 -0.071 0.000 0.773 67 P CB 1.112 32.797 31.700 -0.026 0.000 0.879 68 I N 2.920 123.406 120.570 -0.140 0.000 2.582 68 I HA 0.411 4.578 4.170 -0.005 0.000 0.292 68 I C -0.160 175.912 176.117 -0.075 0.000 1.066 68 I CA -1.221 59.997 61.300 -0.138 0.000 1.053 68 I CB 2.719 40.554 38.000 -0.276 0.000 1.241 68 I HN 0.077 nan 8.210 nan 0.000 0.421 69 V N 7.153 127.065 119.914 -0.004 0.000 2.555 69 V HA 0.651 4.768 4.120 -0.005 0.000 0.302 69 V C -1.180 174.948 176.094 0.057 0.000 1.038 69 V CA -0.367 61.943 62.300 0.017 0.000 0.887 69 V CB 1.968 33.815 31.823 0.040 0.000 0.991 69 V HN 0.527 nan 8.190 nan 0.000 0.434 70 L N 6.385 127.639 121.223 0.052 0.000 2.370 70 L HA 0.761 5.098 4.340 -0.005 0.000 0.266 70 L C -0.225 176.706 176.870 0.102 0.000 1.002 70 L CA -0.391 54.504 54.840 0.091 0.000 0.818 70 L CB 1.933 44.030 42.059 0.063 0.000 1.325 70 L HN 0.708 nan 8.230 nan 0.000 0.418 71 R N 1.435 122.028 120.500 0.155 0.000 2.651 71 R HA 0.559 4.896 4.340 -0.005 0.000 0.278 71 R C -1.337 175.086 176.300 0.205 0.000 1.010 71 R CA -0.812 55.378 56.100 0.151 0.000 0.896 71 R CB 1.945 32.327 30.300 0.136 0.000 1.211 71 R HN 0.701 nan 8.270 nan 0.000 0.456 72 R N 3.530 124.121 120.500 0.152 0.000 2.338 72 R HA 0.483 4.820 4.340 -0.005 0.000 0.317 72 R C -1.521 174.878 176.300 0.164 0.000 0.968 72 R CA -0.456 55.737 56.100 0.156 0.000 0.849 72 R CB 1.503 31.862 30.300 0.098 0.000 1.128 72 R HN 0.323 nan 8.270 nan 0.000 0.448 73 V N 5.454 125.503 119.914 0.226 0.000 2.525 73 V HA 0.215 4.332 4.120 -0.005 0.000 0.299 73 V C -0.446 175.754 176.094 0.175 0.000 1.034 73 V CA -1.023 61.386 62.300 0.183 0.000 0.863 73 V CB 1.718 33.646 31.823 0.174 0.000 0.999 73 V HN 0.997 nan 8.190 nan 0.000 0.423 74 N N 3.874 122.641 118.700 0.113 0.000 2.727 74 N HA -0.219 4.518 4.740 -0.005 0.000 0.249 74 N C 1.229 176.789 175.510 0.084 0.000 1.048 74 N CA 1.599 54.705 53.050 0.092 0.000 0.714 74 N CB -1.048 37.496 38.487 0.096 0.000 0.959 74 N HN 1.606 nan 8.380 nan 0.000 0.544 75 G N -1.002 107.844 108.800 0.077 0.000 2.245 75 G HA2 -0.389 3.568 3.960 -0.005 0.000 0.264 75 G HA3 -0.389 3.568 3.960 -0.005 0.000 0.264 75 G C 0.072 174.996 174.900 0.040 0.000 0.985 75 G CA 1.025 46.158 45.100 0.056 0.000 0.625 75 G HN 0.673 nan 8.290 nan 0.000 0.536 76 K N 0.563 120.995 120.400 0.054 0.000 2.156 76 K HA 0.615 4.932 4.320 -0.005 0.000 0.271 76 K C -0.032 176.530 176.600 -0.062 0.000 0.995 76 K CA -0.667 55.590 56.287 -0.050 0.000 0.890 76 K CB 1.480 33.911 32.500 -0.116 0.000 1.073 76 K HN 0.015 nan 8.250 nan 0.000 0.454 77 V N 5.327 125.141 119.914 -0.167 0.000 2.439 77 V HA 0.409 4.526 4.120 -0.005 0.000 0.282 77 V C -0.663 175.272 176.094 -0.264 0.000 1.039 77 V CA -0.487 61.768 62.300 -0.076 0.000 0.913 77 V CB 0.589 32.407 31.823 -0.008 0.000 0.983 77 V HN 0.591 nan 8.190 nan 0.000 0.460 78 F N 2.203 122.199 119.950 0.077 0.000 2.546 78 F HA 0.832 5.355 4.527 -0.006 0.000 0.320 78 F C 0.303 176.162 175.800 0.098 0.000 1.076 78 F CA -0.664 57.389 58.000 0.088 0.000 0.928 78 F CB 2.078 41.126 39.000 0.079 0.000 1.189 78 F HN 0.539 nan 8.300 nan 0.000 0.465 79 A N 2.951 125.955 122.820 0.306 0.000 2.374 79 A HA 0.897 5.214 4.320 -0.005 0.000 0.305 79 A C -1.743 176.030 177.584 0.314 0.000 1.053 79 A CA -0.480 51.715 52.037 0.263 0.000 0.726 79 A CB 1.072 20.215 19.000 0.239 0.000 1.229 79 A HN 0.595 nan 8.150 nan 0.000 0.431 80 L N 0.537 121.924 121.223 0.273 0.000 2.341 80 L HA 0.551 4.888 4.340 -0.005 0.000 0.254 80 L C 0.234 177.272 176.870 0.281 0.000 1.040 80 L CA -0.612 54.363 54.840 0.225 0.000 0.837 80 L CB 1.666 43.771 42.059 0.076 0.000 1.425 80 L HN 0.763 nan 8.230 nan 0.000 0.414 81 K N 0.729 121.284 120.400 0.258 0.000 2.416 81 K HA 0.024 4.341 4.320 -0.005 0.000 0.283 81 K C -0.393 176.224 176.600 0.027 0.000 1.037 81 K CA -0.143 56.271 56.287 0.212 0.000 0.995 81 K CB 0.399 32.990 32.500 0.150 0.000 0.938 81 K HN 0.513 nan 8.250 nan 0.000 0.475 82 D N 4.435 124.844 120.400 0.014 0.000 2.885 82 D HA -0.019 4.618 4.640 -0.005 0.000 0.234 82 D C -0.972 175.324 176.300 -0.008 0.000 1.129 82 D CA 0.498 54.497 54.000 -0.002 0.000 0.991 82 D CB -0.123 40.674 40.800 -0.005 0.000 1.137 82 D HN 0.467 nan 8.370 nan 0.000 0.459 83 Q N 1.764 121.534 119.800 -0.049 0.000 2.406 83 Q HA 0.158 4.495 4.340 -0.005 0.000 0.244 83 Q C -1.306 174.633 176.000 -0.101 0.000 0.884 83 Q CA -0.681 55.094 55.803 -0.046 0.000 0.813 83 Q CB 0.826 29.547 28.738 -0.028 0.000 1.368 83 Q HN 0.272 nan 8.270 nan 0.000 0.439 84 C N 5.011 124.271 119.300 -0.067 0.000 2.596 84 C HA 0.065 4.522 4.460 -0.005 0.000 0.414 84 C C 1.860 176.847 174.990 -0.005 0.000 1.396 84 C CA -0.191 58.813 59.018 -0.024 0.000 1.698 84 C CB -0.828 26.918 27.740 0.010 0.000 2.572 84 C HN 0.882 nan 8.230 nan 0.000 0.604 85 L N 4.722 126.008 121.223 0.104 0.000 2.551 85 L HA 0.078 4.415 4.340 -0.005 0.000 0.228 85 L C 2.082 178.985 176.870 0.055 0.000 1.153 85 L CA 1.559 56.467 54.840 0.114 0.000 0.851 85 L CB -1.501 40.700 42.059 0.235 0.000 0.959 85 L HN 0.919 nan 8.230 nan 0.000 0.451 86 H N 1.491 120.377 119.070 -0.307 0.000 2.290 86 H HA 0.112 4.664 4.556 -0.006 0.000 0.306 86 H C 0.797 175.919 175.328 -0.343 0.000 1.049 86 H CA 1.342 57.011 56.048 -0.632 0.000 1.288 86 H CB 0.359 29.208 29.762 -1.523 0.000 1.406 86 H HN 0.297 nan 8.280 nan 0.000 0.515 87 R N -0.417 119.786 120.500 -0.494 0.000 2.662 87 R HA 0.160 4.496 4.340 -0.005 0.000 0.396 87 R C 0.442 176.636 176.300 -0.176 0.000 1.096 87 R CA 0.385 56.234 56.100 -0.418 0.000 1.081 87 R CB 1.328 31.271 30.300 -0.595 0.000 1.382 87 R HN 0.680 nan 8.270 nan 0.000 0.580 88 G N 1.548 110.278 108.800 -0.117 0.000 2.203 88 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.263 88 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.263 88 G C 0.416 175.313 174.900 -0.003 0.000 1.012 88 G CA 0.608 45.678 45.100 -0.049 0.000 0.749 88 G HN 0.305 nan 8.290 nan 0.000 0.512 89 V N -3.159 116.756 119.914 0.001 0.000 3.083 89 V HA 0.697 4.813 4.120 -0.005 0.000 0.306 89 V C 0.885 177.035 176.094 0.092 0.000 1.077 89 V CA -1.198 61.145 62.300 0.072 0.000 1.073 89 V CB 0.977 32.807 31.823 0.013 0.000 1.081 89 V HN 0.334 nan 8.190 nan 0.000 0.474 90 R N 1.943 122.559 120.500 0.194 0.000 2.298 90 R HA 0.403 4.740 4.340 -0.005 0.000 0.310 90 R C 1.030 177.520 176.300 0.317 0.000 1.068 90 R CA -0.347 55.861 56.100 0.181 0.000 0.957 90 R CB 0.945 31.331 30.300 0.143 0.000 1.003 90 R HN 0.768 nan 8.270 nan 0.000 0.454 91 L N 1.660 123.008 121.223 0.208 0.000 2.131 91 L HA -0.212 4.125 4.340 -0.005 0.000 0.210 91 L C 2.272 179.332 176.870 0.316 0.000 1.092 91 L CA 1.544 56.548 54.840 0.273 0.000 0.759 91 L CB -0.384 41.765 42.059 0.150 0.000 0.903 91 L HN 0.691 nan 8.230 nan 0.000 0.435 92 S N -1.157 114.653 115.700 0.183 0.000 2.515 92 S HA -0.111 4.356 4.470 -0.005 0.000 0.231 92 S C 1.555 176.178 174.600 0.038 0.000 0.987 92 S CA 0.504 58.761 58.200 0.094 0.000 0.936 92 S CB -0.233 62.987 63.200 0.034 0.000 0.766 92 S HN 0.473 nan 8.310 nan 0.000 0.528 93 E N 0.924 121.161 120.200 0.062 0.000 2.274 93 E HA 0.090 4.437 4.350 -0.005 0.000 0.194 93 E C 0.551 176.921 176.600 -0.384 0.000 0.996 93 E CA 0.609 56.926 56.400 -0.137 0.000 0.840 93 E CB 0.120 29.750 29.700 -0.116 0.000 0.772 93 E HN 0.346 nan 8.360 nan 0.000 0.491 94 K N 0.854 120.973 120.400 -0.467 0.000 2.984 94 K HA 0.205 4.522 4.320 -0.005 0.000 0.211 94 K C -2.916 173.609 176.600 -0.125 0.000 1.174 94 K CA -1.839 54.153 56.287 -0.492 0.000 0.978 94 K CB 1.480 33.369 32.500 -1.018 0.000 1.212 94 K HN -0.167 nan 8.250 nan 0.000 0.589 95 P HA -0.076 nan 4.420 nan 0.000 0.255 95 P C -1.056 176.243 177.300 -0.001 0.000 1.161 95 P CA 0.792 63.902 63.100 0.018 0.000 0.768 95 P CB 0.418 32.111 31.700 -0.012 0.000 0.746 96 T N 3.901 118.470 114.554 0.025 0.000 2.985 96 T HA 0.352 4.699 4.350 -0.005 0.000 0.315 96 T C -0.911 173.666 174.700 -0.206 0.000 1.001 96 T CA -0.204 61.828 62.100 -0.114 0.000 1.016 96 T CB 0.243 69.120 68.868 0.014 0.000 0.993 96 T HN 0.270 nan 8.240 nan 0.000 0.454 97 C N 2.966 122.072 119.300 -0.323 0.000 2.397 97 C HA 0.487 4.944 4.460 -0.005 0.000 0.325 97 C C 0.966 175.755 174.990 -0.336 0.000 1.201 97 C CA -0.832 58.053 59.018 -0.222 0.000 1.377 97 C CB -0.389 27.310 27.740 -0.069 0.000 2.038 97 C HN 0.981 nan 8.230 nan 0.000 0.457 98 F N 1.309 121.283 119.950 0.041 0.000 2.619 98 F HA 0.134 4.657 4.527 -0.006 0.000 0.293 98 F C 1.715 177.525 175.800 0.016 0.000 1.119 98 F CA 0.438 58.454 58.000 0.027 0.000 1.445 98 F CB 0.136 39.149 39.000 0.021 0.000 1.119 98 F HN 0.655 nan 8.300 nan 0.000 0.573 99 T N -3.842 110.805 114.554 0.155 0.000 2.883 99 T HA 0.301 4.648 4.350 -0.005 0.000 0.296 99 T C 0.643 175.366 174.700 0.039 0.000 1.117 99 T CA -0.926 61.226 62.100 0.087 0.000 1.006 99 T CB 2.138 71.050 68.868 0.074 0.000 1.191 99 T HN -0.288 nan 8.240 nan 0.000 0.508 100 K N 0.936 121.350 120.400 0.024 0.000 2.280 100 K HA -0.020 4.296 4.320 -0.005 0.000 0.202 100 K C 1.968 178.542 176.600 -0.043 0.000 1.047 100 K CA 1.516 57.807 56.287 0.007 0.000 0.942 100 K CB -0.362 32.151 32.500 0.022 0.000 0.739 100 K HN 0.799 nan 8.250 nan 0.000 0.457 101 S N -0.499 115.171 115.700 -0.050 0.000 2.557 101 S HA 0.050 4.517 4.470 -0.005 0.000 0.223 101 S C 0.664 175.195 174.600 -0.114 0.000 0.969 101 S CA -0.298 57.831 58.200 -0.118 0.000 0.927 101 S CB -0.062 63.094 63.200 -0.073 0.000 0.806 101 S HN 0.258 nan 8.310 nan 0.000 0.489 102 T N -1.116 113.409 114.554 -0.049 0.000 2.778 102 T HA 0.753 5.100 4.350 -0.005 0.000 0.293 102 T C -1.088 173.643 174.700 0.052 0.000 1.144 102 T CA -0.906 61.200 62.100 0.009 0.000 1.010 102 T CB 1.532 70.432 68.868 0.054 0.000 1.325 102 T HN 0.344 nan 8.240 nan 0.000 0.515 103 I N 0.577 121.225 120.570 0.131 0.000 2.644 103 I HA 0.601 4.768 4.170 -0.005 0.000 0.291 103 I C -1.199 175.083 176.117 0.275 0.000 1.180 103 I CA -0.358 61.041 61.300 0.164 0.000 1.040 103 I CB 2.051 40.145 38.000 0.156 0.000 1.255 103 I HN 0.842 nan 8.210 nan 0.000 0.422 104 S N 5.419 121.270 115.700 0.252 0.000 2.621 104 S HA 0.416 4.883 4.470 -0.005 0.000 0.302 104 S C -0.924 173.866 174.600 0.316 0.000 1.093 104 S CA -0.539 57.849 58.200 0.315 0.000 1.017 104 S CB 1.760 65.207 63.200 0.411 0.000 1.077 104 S HN 0.732 nan 8.310 nan 0.000 0.517 105 C N 4.494 123.978 119.300 0.306 0.000 2.415 105 C HA 0.366 4.823 4.460 -0.005 0.000 0.369 105 C C 1.765 176.803 174.990 0.081 0.000 1.279 105 C CA -0.850 58.249 59.018 0.135 0.000 1.886 105 C CB -1.075 26.726 27.740 0.101 0.000 2.468 105 C HN 1.041 nan 8.230 nan 0.000 0.553 106 W N 4.203 125.610 121.300 0.178 0.000 2.721 106 W HA -0.056 4.602 4.660 -0.004 0.000 0.245 106 W C 1.238 177.842 176.519 0.140 0.000 1.276 106 W CA 0.216 57.638 57.345 0.129 0.000 1.342 106 W CB -1.188 28.299 29.460 0.044 0.000 1.135 106 W HN 0.918 nan 8.180 nan 0.000 0.654 107 Y N 1.141 121.109 120.300 -0.554 0.000 2.186 107 Y HA -0.102 4.445 4.550 -0.005 0.000 0.286 107 Y C 1.640 177.239 175.900 -0.501 0.000 1.109 107 Y CA 1.643 59.375 58.100 -0.614 0.000 1.099 107 Y CB -0.245 37.618 38.460 -0.994 0.000 1.030 107 Y HN -0.099 nan 8.280 nan 0.000 0.495 108 H N -1.285 117.832 119.070 0.079 0.000 2.674 108 H HA 0.291 4.844 4.556 -0.005 0.000 0.274 108 H C 1.019 176.423 175.328 0.126 0.000 1.121 108 H CA 0.446 56.528 56.048 0.056 0.000 1.132 108 H CB 1.040 30.770 29.762 -0.053 0.000 1.606 108 H HN 0.551 nan 8.280 nan 0.000 0.558 109 G N 0.468 109.403 108.800 0.226 0.000 2.159 109 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.256 109 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.256 109 G C -0.096 174.923 174.900 0.198 0.000 0.977 109 G CA -0.336 44.890 45.100 0.209 0.000 0.652 109 G HN 0.199 nan 8.290 nan 0.000 0.531 110 F N 1.980 121.890 119.950 -0.067 0.000 2.608 110 F HA 0.412 4.936 4.527 -0.005 0.000 0.380 110 F C 1.254 176.827 175.800 -0.378 0.000 1.083 110 F CA 0.710 58.556 58.000 -0.256 0.000 1.266 110 F CB 0.727 39.633 39.000 -0.158 0.000 1.076 110 F HN -0.021 nan 8.300 nan 0.000 0.574 111 T N 5.382 119.639 114.554 -0.496 0.000 2.824 111 T HA 0.623 4.970 4.350 -0.005 0.000 0.282 111 T C -0.927 173.380 174.700 -0.655 0.000 0.993 111 T CA -0.437 61.443 62.100 -0.366 0.000 0.967 111 T CB 0.653 69.448 68.868 -0.122 0.000 0.960 111 T HN 0.127 nan 8.240 nan 0.000 0.441 112 F N 1.062 121.054 119.950 0.070 0.000 2.532 112 F HA 0.437 4.959 4.527 -0.008 0.000 0.321 112 F C 0.427 176.232 175.800 0.008 0.000 1.089 112 F CA -1.502 56.522 58.000 0.041 0.000 0.926 112 F CB 1.075 40.111 39.000 0.061 0.000 1.168 112 F HN 0.426 nan 8.300 nan 0.000 0.459 113 D N 2.149 122.638 120.400 0.149 0.000 2.383 113 D HA 0.165 4.802 4.640 -0.005 0.000 0.252 113 D C 0.992 177.306 176.300 0.023 0.000 1.166 113 D CA 0.193 54.221 54.000 0.046 0.000 0.879 113 D CB 0.878 41.693 40.800 0.026 0.000 1.164 113 D HN 0.552 nan 8.370 nan 0.000 0.462 114 L N 2.869 124.026 121.223 -0.109 0.000 2.079 114 L HA -0.128 4.209 4.340 -0.005 0.000 0.210 114 L C 2.115 178.908 176.870 -0.129 0.000 1.081 114 L CA 1.141 55.841 54.840 -0.232 0.000 0.752 114 L CB -0.348 41.284 42.059 -0.711 0.000 0.896 114 L HN 0.551 nan 8.230 nan 0.000 0.433 115 E N 0.055 120.189 120.200 -0.111 0.000 2.072 115 E HA -0.172 4.175 4.350 -0.005 0.000 0.190 115 E C 1.965 178.632 176.600 0.112 0.000 0.982 115 E CA 1.905 58.374 56.400 0.115 0.000 0.803 115 E CB 0.090 29.848 29.700 0.097 0.000 0.755 115 E HN 0.458 nan 8.360 nan 0.000 0.453 116 T N -4.651 109.941 114.554 0.064 0.000 2.985 116 T HA 0.336 4.683 4.350 -0.005 0.000 0.254 116 T C 1.548 176.282 174.700 0.058 0.000 1.021 116 T CA 0.432 62.566 62.100 0.056 0.000 0.957 116 T CB 0.527 69.421 68.868 0.043 0.000 1.047 116 T HN 0.334 nan 8.240 nan 0.000 0.511 117 G N 1.899 110.748 108.800 0.081 0.000 2.184 117 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.264 117 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.264 117 G C 0.028 175.049 174.900 0.201 0.000 0.975 117 G CA 0.492 45.661 45.100 0.114 0.000 0.642 117 G HN 0.872 nan 8.290 nan 0.000 0.536 118 K N 0.088 120.574 120.400 0.142 0.000 2.414 118 K HA 0.378 4.695 4.320 -0.005 0.000 0.272 118 K C 0.468 177.156 176.600 0.145 0.000 0.993 118 K CA -0.739 55.625 56.287 0.128 0.000 0.964 118 K CB 0.247 32.778 32.500 0.052 0.000 0.925 118 K HN 0.268 nan 8.250 nan 0.000 0.487 119 L N 6.815 128.088 121.223 0.084 0.000 2.363 119 L HA 0.053 4.390 4.340 -0.005 0.000 0.286 119 L C 0.593 177.354 176.870 -0.181 0.000 1.106 119 L CA 0.220 54.967 54.840 -0.154 0.000 0.859 119 L CB 0.725 42.695 42.059 -0.148 0.000 1.223 119 L HN 0.593 nan 8.230 nan 0.000 0.446 120 V N 1.632 121.429 119.914 -0.195 0.000 3.235 120 V HA 0.298 4.415 4.120 -0.005 0.000 0.259 120 V C 0.862 176.844 176.094 -0.187 0.000 1.133 120 V CA 1.107 63.319 62.300 -0.147 0.000 1.128 120 V CB -0.594 31.173 31.823 -0.094 0.000 0.757 120 V HN 0.899 nan 8.190 nan 0.000 0.469 121 T N -0.971 113.419 114.554 -0.274 0.000 2.636 121 T HA 0.509 4.856 4.350 -0.005 0.000 0.298 121 T C -2.169 172.305 174.700 -0.377 0.000 1.849 121 T CA -0.386 61.546 62.100 -0.281 0.000 0.963 121 T CB 1.194 69.944 68.868 -0.196 0.000 1.907 121 T HN 0.203 nan 8.240 nan 0.000 0.496 122 I N 2.918 123.284 120.570 -0.341 0.000 2.468 122 I HA 0.308 4.475 4.170 -0.005 0.000 0.284 122 I C 1.648 177.645 176.117 -0.201 0.000 1.038 122 I CA -0.885 60.214 61.300 -0.336 0.000 1.083 122 I CB 1.964 39.687 38.000 -0.462 0.000 1.223 122 I HN 0.556 nan 8.210 nan 0.000 0.443 123 V N 4.608 124.432 119.914 -0.151 0.000 2.251 123 V HA -0.388 3.728 4.120 -0.005 0.000 0.259 123 V C 1.892 177.905 176.094 -0.135 0.000 1.078 123 V CA 2.763 64.962 62.300 -0.169 0.000 1.072 123 V CB -0.637 31.092 31.823 -0.156 0.000 0.681 123 V HN 0.927 nan 8.190 nan 0.000 0.454 124 A N -0.747 122.022 122.820 -0.084 0.000 2.610 124 A HA 0.385 4.702 4.320 -0.005 0.000 0.286 124 A C 0.733 178.275 177.584 -0.069 0.000 1.306 124 A CA 0.379 52.378 52.037 -0.064 0.000 0.942 124 A CB -0.340 18.647 19.000 -0.022 0.000 1.112 124 A HN 0.543 nan 8.150 nan 0.000 0.527 125 N N -0.083 118.554 118.700 -0.106 0.000 2.658 125 N HA 0.113 4.850 4.740 -0.005 0.000 0.238 125 N C -2.323 173.093 175.510 -0.156 0.000 1.495 125 N CA -0.838 52.142 53.050 -0.118 0.000 0.883 125 N CB 0.816 39.228 38.487 -0.124 0.000 1.463 125 N HN 0.037 nan 8.380 nan 0.000 0.531 126 P HA -0.089 nan 4.420 nan 0.000 0.223 126 P C 0.015 177.235 177.300 -0.132 0.000 1.144 126 P CA 1.240 64.253 63.100 -0.144 0.000 0.783 126 P CB 0.444 32.074 31.700 -0.118 0.000 0.771 127 E N -0.279 119.852 120.200 -0.115 0.000 2.501 127 E HA 0.076 4.423 4.350 -0.005 0.000 0.200 127 E C -0.052 176.485 176.600 -0.104 0.000 1.016 127 E CA -0.306 56.035 56.400 -0.098 0.000 0.921 127 E CB -0.062 29.594 29.700 -0.074 0.000 1.034 127 E HN 0.304 nan 8.360 nan 0.000 0.468 128 D N 2.329 122.648 120.400 -0.134 0.000 2.443 128 D HA -0.064 4.573 4.640 -0.005 0.000 0.239 128 D C 1.383 177.610 176.300 -0.121 0.000 1.136 128 D CA 0.262 54.183 54.000 -0.132 0.000 0.879 128 D CB 0.872 41.563 40.800 -0.181 0.000 1.195 128 D HN 0.013 nan 8.370 nan 0.000 0.443 129 K N 2.817 123.164 120.400 -0.087 0.000 2.442 129 K HA -0.127 4.190 4.320 -0.005 0.000 0.198 129 K C 1.559 178.115 176.600 -0.073 0.000 1.042 129 K CA 0.571 56.816 56.287 -0.070 0.000 0.958 129 K CB -0.057 32.414 32.500 -0.047 0.000 0.766 129 K HN 0.372 nan 8.250 nan 0.000 0.474 130 L N 1.662 122.828 121.223 -0.094 0.000 2.240 130 L HA 0.192 4.529 4.340 -0.005 0.000 0.211 130 L C 0.602 177.401 176.870 -0.120 0.000 1.106 130 L CA 0.595 55.385 54.840 -0.083 0.000 0.793 130 L CB -0.002 42.013 42.059 -0.074 0.000 0.927 130 L HN 0.140 nan 8.230 nan 0.000 0.446 131 I N 0.711 121.176 120.570 -0.176 0.000 2.752 131 I HA 0.081 4.248 4.170 -0.005 0.000 0.289 131 I C 1.625 177.672 176.117 -0.117 0.000 1.197 131 I CA 0.981 62.165 61.300 -0.192 0.000 1.432 131 I CB -0.195 37.678 38.000 -0.211 0.000 1.359 131 I HN 0.478 nan 8.210 nan 0.000 0.571 132 G N 3.925 112.666 108.800 -0.099 0.000 2.205 132 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.261 132 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.261 132 G C 0.892 175.775 174.900 -0.028 0.000 0.980 132 G CA 0.713 45.779 45.100 -0.056 0.000 0.632 132 G HN 0.747 nan 8.290 nan 0.000 0.533 133 T N -2.905 111.633 114.554 -0.026 0.000 3.107 133 T HA 0.491 4.838 4.350 -0.005 0.000 0.249 133 T C 0.750 175.461 174.700 0.018 0.000 1.096 133 T CA 1.701 63.797 62.100 -0.006 0.000 1.012 133 T CB 0.735 69.598 68.868 -0.009 0.000 0.977 133 T HN 1.341 nan 8.240 nan 0.000 0.527 134 T N -1.508 113.067 114.554 0.034 0.000 2.658 134 T HA 0.612 4.959 4.350 -0.005 0.000 0.305 134 T C -1.264 173.506 174.700 0.117 0.000 1.551 134 T CA 0.107 62.250 62.100 0.071 0.000 0.985 134 T CB 1.185 70.108 68.868 0.092 0.000 1.731 134 T HN 0.725 nan 8.240 nan 0.000 0.486 135 G N -0.160 108.735 108.800 0.158 0.000 2.430 135 G HA2 0.569 4.526 3.960 -0.005 0.000 0.300 135 G HA3 0.569 4.526 3.960 -0.005 0.000 0.300 135 G C -0.977 174.013 174.900 0.151 0.000 1.330 135 G CA 0.136 45.384 45.100 0.245 0.000 0.813 135 G HN 1.554 nan 8.290 nan 0.000 0.487 136 V N -1.985 117.971 119.914 0.070 0.000 2.834 136 V HA 0.830 4.947 4.120 -0.005 0.000 0.313 136 V C 0.519 176.568 176.094 -0.074 0.000 1.060 136 V CA -0.563 61.687 62.300 -0.082 0.000 0.989 136 V CB 1.201 32.835 31.823 -0.315 0.000 1.041 136 V HN 0.881 nan 8.190 nan 0.000 0.459 137 T N 3.306 117.798 114.554 -0.104 0.000 2.940 137 T HA 0.377 4.724 4.350 -0.005 0.000 0.309 137 T C 0.487 174.959 174.700 -0.381 0.000 1.056 137 T CA 0.586 62.548 62.100 -0.231 0.000 1.137 137 T CB 0.282 68.984 68.868 -0.276 0.000 0.976 137 T HN 1.223 nan 8.240 nan 0.000 0.547 138 T N 0.401 114.701 114.554 -0.423 0.000 2.925 138 T HA 0.646 4.993 4.350 -0.005 0.000 0.285 138 T C -1.189 173.137 174.700 -0.623 0.000 1.021 138 T CA -0.853 61.050 62.100 -0.329 0.000 1.042 138 T CB 0.746 69.570 68.868 -0.074 0.000 1.037 138 T HN 0.482 nan 8.240 nan 0.000 0.481 139 Y N 0.579 120.922 120.300 0.071 0.000 2.361 139 Y HA 0.474 5.023 4.550 -0.002 0.000 0.337 139 Y C -2.538 173.402 175.900 0.067 0.000 0.965 139 Y CA -2.648 55.483 58.100 0.052 0.000 1.091 139 Y CB 1.754 40.219 38.460 0.009 0.000 1.182 139 Y HN 0.507 nan 8.280 nan 0.000 0.450 140 P HA 0.046 nan 4.420 nan 0.000 0.266 140 P C -0.841 176.602 177.300 0.239 0.000 1.195 140 P CA 0.112 63.298 63.100 0.143 0.000 0.768 140 P CB 0.736 32.454 31.700 0.030 0.000 0.838 141 V N 3.543 123.638 119.914 0.301 0.000 2.769 141 V HA 0.409 4.526 4.120 -0.005 0.000 0.312 141 V C -0.432 175.905 176.094 0.406 0.000 1.061 141 V CA -0.316 62.198 62.300 0.357 0.000 0.931 141 V CB 1.964 33.872 31.823 0.140 0.000 1.010 141 V HN 0.604 nan 8.190 nan 0.000 0.433 142 H N 3.130 122.385 119.070 0.308 0.000 3.177 142 H HA 0.396 4.948 4.556 -0.005 0.000 0.314 142 H C -0.851 174.538 175.328 0.102 0.000 1.059 142 H CA -0.389 55.702 56.048 0.071 0.000 1.515 142 H CB 1.359 30.955 29.762 -0.276 0.000 1.672 142 H HN 0.815 nan 8.280 nan 0.000 0.514 143 E N 3.996 124.354 120.200 0.263 0.000 2.197 143 E HA 0.529 4.876 4.350 -0.005 0.000 0.281 143 E C -1.296 175.444 176.600 0.233 0.000 0.995 143 E CA -0.772 55.753 56.400 0.210 0.000 0.808 143 E CB 1.497 31.249 29.700 0.086 0.000 1.093 143 E HN 0.284 nan 8.360 nan 0.000 0.394 144 V N 5.319 125.362 119.914 0.214 0.000 2.852 144 V HA 0.201 4.318 4.120 -0.005 0.000 0.300 144 V C -1.297 174.878 176.094 0.135 0.000 1.205 144 V CA -0.715 61.684 62.300 0.165 0.000 0.940 144 V CB 1.814 33.733 31.823 0.161 0.000 1.047 144 V HN 0.959 nan 8.190 nan 0.000 0.429 145 N N 4.637 123.398 118.700 0.102 0.000 2.699 145 N HA -0.205 4.532 4.740 -0.005 0.000 0.256 145 N C 1.076 176.651 175.510 0.108 0.000 0.993 145 N CA 2.022 55.128 53.050 0.094 0.000 0.759 145 N CB -1.008 37.535 38.487 0.092 0.000 0.906 145 N HN 1.975 nan 8.380 nan 0.000 0.541 146 G N -1.722 107.142 108.800 0.107 0.000 2.176 146 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.253 146 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.253 146 G C 0.027 175.032 174.900 0.175 0.000 0.979 146 G CA 0.534 45.715 45.100 0.135 0.000 0.641 146 G HN 0.426 nan 8.290 nan 0.000 0.530 147 M N 0.399 120.053 119.600 0.091 0.000 2.393 147 M HA 0.589 5.066 4.480 -0.005 0.000 0.316 147 M C -0.362 175.828 176.300 -0.183 0.000 1.087 147 M CA -0.682 54.552 55.300 -0.110 0.000 0.937 147 M CB 2.336 34.748 32.600 -0.314 0.000 1.668 147 M HN 0.028 nan 8.290 nan 0.000 0.438 148 I N 3.176 123.564 120.570 -0.304 0.000 2.307 148 I HA 0.353 4.520 4.170 -0.005 0.000 0.289 148 I C -1.077 174.832 176.117 -0.347 0.000 1.021 148 I CA -0.287 60.909 61.300 -0.173 0.000 1.224 148 I CB 0.513 38.467 38.000 -0.077 0.000 1.376 148 I HN 0.495 nan 8.210 nan 0.000 0.470 149 F N 5.509 125.423 119.950 -0.060 0.000 2.397 149 F HA 0.585 5.108 4.527 -0.006 0.000 0.331 149 F C 0.195 176.154 175.800 0.267 0.000 1.090 149 F CA -0.662 57.337 58.000 -0.002 0.000 1.065 149 F CB 1.664 40.647 39.000 -0.028 0.000 1.184 149 F HN 0.010 nan 8.300 nan 0.000 0.499 150 V N 2.954 123.125 119.914 0.428 0.000 2.656 150 V HA 0.263 4.380 4.120 -0.005 0.000 0.307 150 V C -1.082 175.062 176.094 0.084 0.000 1.051 150 V CA -0.973 61.494 62.300 0.277 0.000 0.893 150 V CB 2.080 33.953 31.823 0.083 0.000 0.999 150 V HN 0.520 nan 8.190 nan 0.000 0.426 151 F N 4.967 124.603 119.950 -0.525 0.000 2.377 151 F HA 0.488 5.011 4.527 -0.007 0.000 0.360 151 F C 0.163 175.786 175.800 -0.294 0.000 1.147 151 F CA -0.457 56.998 58.000 -0.910 0.000 1.170 151 F CB 0.717 38.815 39.000 -1.502 0.000 1.339 151 F HN 0.278 nan 8.300 nan 0.000 0.552 152 V N 7.630 127.255 119.914 -0.480 0.000 2.415 152 V HA 0.306 4.423 4.120 -0.005 0.000 0.267 152 V C 0.097 175.913 176.094 -0.464 0.000 1.042 152 V CA -0.192 61.914 62.300 -0.323 0.000 1.000 152 V CB -0.017 31.675 31.823 -0.219 0.000 1.015 152 V HN 0.755 nan 8.190 nan 0.000 0.478 153 R N 3.062 123.478 120.500 -0.141 0.000 2.867 153 R HA 0.692 5.029 4.340 -0.005 0.000 0.268 153 R C -0.695 175.635 176.300 0.050 0.000 1.014 153 R CA -1.019 54.953 56.100 -0.213 0.000 0.946 153 R CB 1.936 32.136 30.300 -0.166 0.000 1.208 153 R HN 0.530 nan 8.270 nan 0.000 0.477 154 E N 0.544 120.768 120.200 0.040 0.000 2.392 154 E HA -0.012 4.335 4.350 -0.005 0.000 0.259 154 E C -0.124 176.546 176.600 0.117 0.000 1.108 154 E CA -0.459 55.998 56.400 0.095 0.000 0.916 154 E CB 0.591 30.360 29.700 0.115 0.000 0.989 154 E HN 0.532 nan 8.360 nan 0.000 0.432 155 D N 1.389 121.836 120.400 0.079 0.000 2.182 155 D HA -0.167 4.470 4.640 -0.005 0.000 0.201 155 D C 0.982 177.317 176.300 0.057 0.000 0.986 155 D CA 1.377 55.404 54.000 0.044 0.000 0.847 155 D CB -0.152 40.665 40.800 0.029 0.000 0.942 155 D HN 0.478 nan 8.370 nan 0.000 0.467 156 D N -1.004 119.448 120.400 0.086 0.000 2.368 156 D HA -0.063 4.574 4.640 -0.005 0.000 0.218 156 D C 0.014 176.378 176.300 0.106 0.000 1.112 156 D CA -0.624 53.420 54.000 0.073 0.000 0.834 156 D CB -1.022 39.805 40.800 0.046 0.000 0.953 156 D HN 0.057 nan 8.370 nan 0.000 0.505 157 F N 3.390 123.357 119.950 0.029 0.000 2.502 157 F HA 0.264 4.790 4.527 -0.003 0.000 0.371 157 F C -1.911 173.914 175.800 0.041 0.000 1.083 157 F CA -2.272 55.761 58.000 0.055 0.000 1.174 157 F CB 0.526 39.589 39.000 0.106 0.000 1.096 157 F HN -0.166 nan 8.300 nan 0.000 0.545 158 P HA 0.008 nan 4.420 nan 0.000 0.268 158 P C -0.139 177.105 177.300 -0.093 0.000 1.205 158 P CA -0.044 62.946 63.100 -0.183 0.000 0.771 158 P CB 0.980 32.537 31.700 -0.238 0.000 0.858 159 D N 1.810 122.204 120.400 -0.011 0.000 2.123 159 D HA -0.196 4.441 4.640 -0.005 0.000 0.196 159 D C 1.732 178.022 176.300 -0.016 0.000 0.992 159 D CA 1.502 55.512 54.000 0.018 0.000 0.833 159 D CB -0.235 40.571 40.800 0.011 0.000 0.954 159 D HN 0.598 nan 8.370 nan 0.000 0.455 160 E N 0.515 120.685 120.200 -0.049 0.000 2.472 160 E HA -0.156 4.191 4.350 -0.005 0.000 0.200 160 E C 0.405 176.965 176.600 -0.067 0.000 1.046 160 E CA 0.811 57.180 56.400 -0.052 0.000 0.871 160 E CB -0.078 29.590 29.700 -0.053 0.000 0.806 160 E HN 0.229 nan 8.360 nan 0.000 0.533 161 D N 0.864 121.197 120.400 -0.112 0.000 2.360 161 D HA 0.071 4.708 4.640 -0.005 0.000 0.210 161 D C 0.129 176.497 176.300 0.114 0.000 1.047 161 D CA 0.003 53.936 54.000 -0.111 0.000 0.854 161 D CB 0.535 41.031 40.800 -0.506 0.000 0.936 161 D HN -0.043 nan 8.370 nan 0.000 0.514 162 V N 4.488 124.447 119.914 0.074 0.000 2.493 162 V HA 0.072 4.189 4.120 -0.005 0.000 0.292 162 V C -1.555 174.438 176.094 -0.168 0.000 1.016 162 V CA -0.650 61.508 62.300 -0.238 0.000 1.097 162 V CB 0.345 31.934 31.823 -0.390 0.000 0.947 162 V HN 0.090 nan 8.190 nan 0.000 0.479 163 P HA 0.426 nan 4.420 nan 0.000 0.278 163 P C -2.783 174.506 177.300 -0.019 0.000 1.266 163 P CA -2.059 61.013 63.100 -0.047 0.000 0.807 163 P CB 0.655 32.412 31.700 0.095 0.000 1.094 164 P HA 0.045 nan 4.420 nan 0.000 0.275 164 P C 1.067 178.081 177.300 -0.477 0.000 1.228 164 P CA -0.393 62.501 63.100 -0.345 0.000 0.786 164 P CB 0.739 32.183 31.700 -0.426 0.000 0.927 165 L N 3.853 124.537 121.223 -0.900 0.000 2.051 165 L HA -0.245 4.092 4.340 -0.005 0.000 0.214 165 L C 2.340 178.775 176.870 -0.725 0.000 1.076 165 L CA 2.639 56.634 54.840 -1.408 0.000 0.758 165 L CB -1.649 39.386 42.059 -1.707 0.000 0.890 165 L HN 0.493 nan 8.230 nan 0.000 0.433 166 A N -1.632 120.886 122.820 -0.504 0.000 2.032 166 A HA -0.273 4.044 4.320 -0.005 0.000 0.221 166 A C 2.115 179.646 177.584 -0.088 0.000 1.165 166 A CA 1.874 53.740 52.037 -0.285 0.000 0.645 166 A CB -1.168 17.724 19.000 -0.180 0.000 0.807 166 A HN 0.792 nan 8.150 nan 0.000 0.453 167 H N -1.416 117.543 119.070 -0.185 0.000 2.491 167 H HA -0.062 4.491 4.556 -0.005 0.000 0.290 167 H C 0.304 175.589 175.328 -0.072 0.000 1.050 167 H CA 0.769 56.760 56.048 -0.095 0.000 1.309 167 H CB 0.251 30.004 29.762 -0.015 0.000 1.392 167 H HN 0.392 nan 8.280 nan 0.000 0.554 168 D N 0.350 120.775 120.400 0.042 0.000 2.559 168 D HA 0.229 4.866 4.640 -0.005 0.000 0.234 168 D C -0.362 175.885 176.300 -0.087 0.000 1.226 168 D CA 0.144 54.175 54.000 0.052 0.000 0.830 168 D CB 0.567 41.508 40.800 0.236 0.000 1.028 168 D HN 0.200 nan 8.370 nan 0.000 0.492 169 L N 0.243 121.346 121.223 -0.201 0.000 2.354 169 L HA 0.474 4.811 4.340 -0.005 0.000 0.264 169 L C -2.289 174.382 176.870 -0.332 0.000 1.008 169 L CA -2.270 52.405 54.840 -0.275 0.000 0.819 169 L CB 2.461 44.306 42.059 -0.356 0.000 1.339 169 L HN -0.301 nan 8.230 nan 0.000 0.420 170 P HA -0.039 nan 4.420 nan 0.000 0.269 170 P C -0.805 176.320 177.300 -0.292 0.000 1.211 170 P CA 0.042 62.929 63.100 -0.354 0.000 0.781 170 P CB 0.244 31.893 31.700 -0.084 0.000 0.877 171 F N 0.610 120.507 119.950 -0.088 0.000 2.607 171 F HA 0.035 4.559 4.527 -0.005 0.000 0.374 171 F C 1.694 177.363 175.800 -0.218 0.000 1.104 171 F CA 0.358 58.267 58.000 -0.151 0.000 1.296 171 F CB 0.028 38.917 39.000 -0.186 0.000 1.085 171 F HN 0.031 nan 8.300 nan 0.000 0.584 172 R N 3.044 123.493 120.500 -0.085 0.000 2.428 172 R HA 0.577 4.914 4.340 -0.005 0.000 0.294 172 R C -1.358 174.754 176.300 -0.313 0.000 1.000 172 R CA -0.693 55.348 56.100 -0.099 0.000 0.960 172 R CB 1.025 31.309 30.300 -0.025 0.000 1.076 172 R HN 0.426 nan 8.270 nan 0.000 0.475 173 F N 1.819 121.864 119.950 0.159 0.000 2.561 173 F HA 0.349 4.873 4.527 -0.005 0.000 0.321 173 F C -1.138 174.741 175.800 0.132 0.000 1.065 173 F CA -2.248 55.849 58.000 0.163 0.000 0.934 173 F CB 1.606 40.688 39.000 0.137 0.000 1.215 173 F HN 0.417 nan 8.300 nan 0.000 0.471 174 P HA -0.104 nan 4.420 nan 0.000 0.242 174 P C 1.055 178.484 177.300 0.216 0.000 1.197 174 P CA 0.859 64.169 63.100 0.350 0.000 0.765 174 P CB 0.140 31.986 31.700 0.243 0.000 0.936 175 E N 1.507 121.770 120.200 0.105 0.000 2.108 175 E HA -0.219 4.128 4.350 -0.005 0.000 0.203 175 E C 1.142 177.737 176.600 -0.010 0.000 1.022 175 E CA 1.255 57.671 56.400 0.026 0.000 0.823 175 E CB 0.006 29.700 29.700 -0.010 0.000 0.744 175 E HN 0.161 nan 8.360 nan 0.000 0.456 176 R N 0.079 120.524 120.500 -0.091 0.000 2.552 176 R HA 0.209 4.546 4.340 -0.005 0.000 0.314 176 R C 1.562 177.946 176.300 0.140 0.000 1.041 176 R CA 0.089 56.118 56.100 -0.118 0.000 1.076 176 R CB 0.686 30.848 30.300 -0.230 0.000 1.290 176 R HN 0.057 nan 8.270 nan 0.000 0.563 177 S N 1.564 117.488 115.700 0.374 0.000 2.419 177 S HA -0.167 4.300 4.470 -0.005 0.000 0.233 177 S C 2.234 176.977 174.600 0.238 0.000 1.016 177 S CA 1.837 60.376 58.200 0.564 0.000 0.974 177 S CB 0.172 63.644 63.200 0.453 0.000 0.786 177 S HN 0.693 nan 8.310 nan 0.000 0.492 178 E N 1.186 121.438 120.200 0.088 0.000 2.112 178 E HA -0.080 4.267 4.350 -0.005 0.000 0.190 178 E C 1.765 178.337 176.600 -0.047 0.000 0.979 178 E CA 1.168 57.569 56.400 0.001 0.000 0.814 178 E CB -0.790 28.892 29.700 -0.030 0.000 0.762 178 E HN 0.680 nan 8.360 nan 0.000 0.460 179 Q N -1.728 117.971 119.800 -0.170 0.000 2.123 179 Q HA 0.034 4.371 4.340 -0.005 0.000 0.199 179 Q C -0.191 175.564 176.000 -0.408 0.000 0.966 179 Q CA 0.903 56.436 55.803 -0.450 0.000 0.845 179 Q CB 0.056 28.274 28.738 -0.867 0.000 0.907 179 Q HN 0.591 nan 8.270 nan 0.000 0.439 180 F N 1.095 121.234 119.950 0.314 0.000 2.531 180 F HA 0.428 4.952 4.527 -0.006 0.000 0.333 180 F C -2.257 173.850 175.800 0.512 0.000 1.292 180 F CA -2.645 55.651 58.000 0.494 0.000 1.184 180 F CB 1.196 40.423 39.000 0.379 0.000 1.426 180 F HN -0.059 nan 8.300 nan 0.000 0.559 181 P HA -0.055 nan 4.420 nan 0.000 0.263 181 P C -0.684 176.660 177.300 0.074 0.000 1.175 181 P CA 0.554 63.736 63.100 0.136 0.000 0.761 181 P CB 0.131 31.840 31.700 0.014 0.000 0.794 182 H N 1.769 120.697 119.070 -0.238 0.000 2.562 182 H HA 0.302 4.855 4.556 -0.005 0.000 0.230 182 H C -2.318 172.549 175.328 -0.768 0.000 1.415 182 H CA -2.031 53.570 56.048 -0.744 0.000 1.454 182 H CB 0.087 29.270 29.762 -0.966 0.000 1.716 182 H HN 0.202 nan 8.280 nan 0.000 0.538 183 P HA -0.111 nan 4.420 nan 0.000 0.226 183 P C 0.850 177.912 177.300 -0.398 0.000 1.153 183 P CA 0.646 63.493 63.100 -0.421 0.000 0.777 183 P CB 0.677 32.206 31.700 -0.285 0.000 0.794 184 L N -2.167 118.713 121.223 -0.571 0.000 2.591 184 L HA 0.149 4.486 4.340 -0.005 0.000 0.228 184 L C 0.501 177.311 176.870 -0.101 0.000 1.133 184 L CA -0.128 54.472 54.840 -0.399 0.000 0.880 184 L CB -0.474 41.274 42.059 -0.518 0.000 1.033 184 L HN 0.105 nan 8.230 nan 0.000 0.450 185 W N -2.111 119.141 121.300 -0.079 0.000 3.275 185 W HA 0.544 5.200 4.660 -0.005 0.000 0.306 185 W C -3.086 173.466 176.519 0.056 0.000 1.259 185 W CA -2.208 55.102 57.345 -0.058 0.000 1.194 185 W CB -0.301 29.090 29.460 -0.115 0.000 1.375 185 W HN -0.400 nan 8.180 nan 0.000 0.564 186 P HA 0.137 nan 4.420 nan 0.000 0.272 186 P C -0.071 177.397 177.300 0.280 0.000 1.230 186 P CA 0.040 63.291 63.100 0.253 0.000 0.788 186 P CB 1.010 32.834 31.700 0.206 0.000 0.949 187 S N 0.500 116.361 115.700 0.268 0.000 2.552 187 S HA 0.094 4.561 4.470 -0.005 0.000 0.289 187 S C 0.524 175.184 174.600 0.099 0.000 1.304 187 S CA 0.013 58.275 58.200 0.104 0.000 1.063 187 S CB -0.371 62.996 63.200 0.279 0.000 0.848 187 S HN 0.347 nan 8.310 nan 0.000 0.499 188 S N 4.975 120.673 115.700 -0.003 0.000 2.545 188 S HA 0.338 4.805 4.470 -0.005 0.000 0.275 188 S C -1.826 172.889 174.600 0.192 0.000 1.299 188 S CA -0.966 57.270 58.200 0.062 0.000 1.048 188 S CB 0.521 63.708 63.200 -0.020 0.000 0.938 188 S HN 0.548 nan 8.310 nan 0.000 0.496 189 P HA 0.231 nan 4.420 nan 0.000 0.276 189 P C -0.633 176.828 177.300 0.269 0.000 1.252 189 P CA -0.454 62.752 63.100 0.178 0.000 0.802 189 P CB 0.971 32.736 31.700 0.109 0.000 1.035 190 S N -0.205 115.621 115.700 0.209 0.000 2.578 190 S HA 0.246 4.712 4.470 -0.005 0.000 0.301 190 S C 1.240 175.908 174.600 0.112 0.000 1.091 190 S CA -0.859 57.445 58.200 0.173 0.000 1.032 190 S CB 0.784 64.025 63.200 0.068 0.000 1.064 190 S HN 0.150 nan 8.310 nan 0.000 0.508 191 V N 4.632 124.571 119.914 0.041 0.000 2.867 191 V HA -0.099 4.018 4.120 -0.005 0.000 0.260 191 V C 1.841 177.944 176.094 0.015 0.000 1.099 191 V CA 1.557 63.899 62.300 0.070 0.000 1.122 191 V CB -0.806 31.070 31.823 0.087 0.000 0.708 191 V HN 0.758 nan 8.190 nan 0.000 0.490 192 L N -0.949 120.245 121.223 -0.047 0.000 2.418 192 L HA 0.091 4.428 4.340 -0.005 0.000 0.218 192 L C 0.627 177.492 176.870 -0.008 0.000 1.125 192 L CA 0.148 54.950 54.840 -0.063 0.000 0.835 192 L CB -0.289 41.693 42.059 -0.129 0.000 0.953 192 L HN 0.312 nan 8.230 nan 0.000 0.454 193 D N 0.676 121.089 120.400 0.022 0.000 2.382 193 D HA 0.039 4.676 4.640 -0.005 0.000 0.240 193 D C -0.204 176.115 176.300 0.033 0.000 1.146 193 D CA 0.103 54.123 54.000 0.033 0.000 0.897 193 D CB 0.627 41.459 40.800 0.054 0.000 1.197 193 D HN -0.084 nan 8.370 nan 0.000 0.432 194 D N 0.503 120.919 120.400 0.027 0.000 2.424 194 D HA 0.067 4.704 4.640 -0.005 0.000 0.244 194 D C 0.682 176.998 176.300 0.027 0.000 1.134 194 D CA 0.264 54.279 54.000 0.026 0.000 0.881 194 D CB 0.161 40.973 40.800 0.020 0.000 1.191 194 D HN 0.403 nan 8.370 nan 0.000 0.445 195 N N -0.644 118.074 118.700 0.030 0.000 2.863 195 N HA -0.220 4.517 4.740 -0.005 0.000 0.245 195 N C -0.473 175.056 175.510 0.031 0.000 1.001 195 N CA 0.493 53.560 53.050 0.030 0.000 0.901 195 N CB -0.607 37.892 38.487 0.020 0.000 1.124 195 N HN 0.485 nan 8.380 nan 0.000 0.582 196 A N 0.756 123.601 122.820 0.041 0.000 2.450 196 A HA 0.494 4.811 4.320 -0.005 0.000 0.255 196 A C 0.433 178.058 177.584 0.069 0.000 1.096 196 A CA 0.100 52.169 52.037 0.052 0.000 0.778 196 A CB 0.600 19.646 19.000 0.077 0.000 1.031 196 A HN 0.081 nan 8.150 nan 0.000 0.494 197 V N 3.745 123.707 119.914 0.081 0.000 2.513 197 V HA 0.419 4.536 4.120 -0.005 0.000 0.299 197 V C -0.087 176.094 176.094 0.145 0.000 1.035 197 V CA -0.527 61.832 62.300 0.098 0.000 0.889 197 V CB 1.639 33.567 31.823 0.174 0.000 0.988 197 V HN 0.641 nan 8.190 nan 0.000 0.440 198 V N 4.516 124.420 119.914 -0.016 0.000 2.435 198 V HA 0.580 4.697 4.120 -0.005 0.000 0.290 198 V C -0.618 175.265 176.094 -0.351 0.000 1.030 198 V CA -0.546 61.761 62.300 0.011 0.000 0.881 198 V CB 1.545 33.467 31.823 0.164 0.000 0.983 198 V HN 0.839 nan 8.190 nan 0.000 0.445 199 H N 2.256 121.239 119.070 -0.145 0.000 2.771 199 H HA 0.826 5.379 4.556 -0.005 0.000 0.361 199 H C 0.260 175.325 175.328 -0.438 0.000 1.108 199 H CA 0.307 55.964 56.048 -0.653 0.000 1.201 199 H CB 2.190 31.101 29.762 -1.419 0.000 1.681 199 H HN 0.980 nan 8.280 nan 0.000 0.534 200 G N 1.246 109.888 108.800 -0.262 0.000 2.351 200 G HA2 0.361 4.318 3.960 -0.005 0.000 0.279 200 G HA3 0.361 4.318 3.960 -0.005 0.000 0.279 200 G C -1.430 173.506 174.900 0.061 0.000 1.297 200 G CA -0.254 44.901 45.100 0.091 0.000 0.886 200 G HN 0.612 nan 8.290 nan 0.000 0.493 201 M N -1.105 118.626 119.600 0.220 0.000 2.773 201 M HA 0.755 5.232 4.480 -0.005 0.000 0.270 201 M C -1.275 174.995 176.300 -0.050 0.000 1.238 201 M CA -1.062 54.331 55.300 0.155 0.000 0.832 201 M CB 2.201 34.789 32.600 -0.019 0.000 1.672 201 M HN 1.213 nan 8.290 nan 0.000 0.480 202 H N -0.932 117.912 119.070 -0.377 0.000 2.806 202 H HA 0.909 5.462 4.556 -0.005 0.000 0.367 202 H C -1.536 173.508 175.328 -0.475 0.000 1.136 202 H CA -0.859 54.697 56.048 -0.820 0.000 1.178 202 H CB 1.603 30.092 29.762 -2.122 0.000 1.718 202 H HN 0.951 nan 8.280 nan 0.000 0.540 203 R N 0.972 121.321 120.500 -0.252 0.000 2.707 203 R HA 0.511 4.848 4.340 -0.005 0.000 0.272 203 R C -1.446 174.748 176.300 -0.177 0.000 1.011 203 R CA -0.994 55.013 56.100 -0.156 0.000 0.893 203 R CB 1.349 31.616 30.300 -0.055 0.000 1.233 203 R HN 0.593 nan 8.270 nan 0.000 0.464 204 T N 1.276 115.690 114.554 -0.232 0.000 2.870 204 T HA 0.315 4.662 4.350 -0.005 0.000 0.300 204 T C 0.289 174.526 174.700 -0.773 0.000 0.989 204 T CA 0.329 62.154 62.100 -0.458 0.000 1.139 204 T CB 0.974 69.593 68.868 -0.415 0.000 0.920 204 T HN 0.638 nan 8.240 nan 0.000 0.537 205 G N 1.826 110.043 108.800 -0.972 0.000 2.371 205 G HA2 0.602 4.559 3.960 -0.005 0.000 0.326 205 G HA3 0.602 4.559 3.960 -0.005 0.000 0.326 205 G C -0.922 173.352 174.900 -1.043 0.000 1.127 205 G CA -0.776 43.722 45.100 -1.004 0.000 0.885 205 G HN 0.613 nan 8.290 nan 0.000 0.477 206 F N 1.557 121.427 119.950 -0.133 0.000 2.350 206 F HA 0.655 5.179 4.527 -0.005 0.000 0.365 206 F C 0.920 176.737 175.800 0.027 0.000 1.122 206 F CA 0.132 58.099 58.000 -0.056 0.000 1.139 206 F CB 1.517 40.489 39.000 -0.046 0.000 1.220 206 F HN 0.889 nan 8.300 nan 0.000 0.499 207 G N 2.363 111.252 108.800 0.148 0.000 2.339 207 G HA2 -0.017 3.940 3.960 -0.005 0.000 0.381 207 G HA3 -0.017 3.940 3.960 -0.005 0.000 0.381 207 G C -1.667 173.353 174.900 0.201 0.000 1.400 207 G CA -1.453 43.734 45.100 0.145 0.000 1.002 207 G HN 0.637 nan 8.290 nan 0.000 0.633 208 N N 0.503 119.279 118.700 0.127 0.000 2.441 208 N HA 0.182 4.919 4.740 -0.005 0.000 0.251 208 N C 1.804 177.307 175.510 -0.012 0.000 1.242 208 N CA 0.516 53.618 53.050 0.087 0.000 0.898 208 N CB 0.301 38.823 38.487 0.059 0.000 1.100 208 N HN 0.731 nan 8.380 nan 0.000 0.443 209 W N 4.128 125.371 121.300 -0.094 0.000 2.363 209 W HA -0.115 4.543 4.660 -0.005 0.000 0.296 209 W C 0.999 177.407 176.519 -0.185 0.000 1.212 209 W CA 0.474 57.690 57.345 -0.216 0.000 1.260 209 W CB -0.586 28.845 29.460 -0.049 0.000 1.131 209 W HN 0.542 nan 8.180 nan 0.000 0.530 210 R N 0.384 120.165 120.500 -1.199 0.000 2.083 210 R HA -0.171 4.165 4.340 -0.005 0.000 0.237 210 R C 2.328 178.378 176.300 -0.416 0.000 1.137 210 R CA 2.077 57.556 56.100 -1.035 0.000 0.951 210 R CB -0.495 29.182 30.300 -1.039 0.000 0.851 210 R HN 0.100 nan 8.270 nan 0.000 0.434 211 I N 0.636 120.986 120.570 -0.368 0.000 2.394 211 I HA -0.168 3.999 4.170 -0.005 0.000 0.251 211 I C 2.375 178.254 176.117 -0.397 0.000 1.136 211 I CA 1.158 62.224 61.300 -0.390 0.000 1.425 211 I CB -1.300 36.475 38.000 -0.375 0.000 1.079 211 I HN 0.173 nan 8.210 nan 0.000 0.425 212 A N -0.220 122.346 122.820 -0.423 0.000 1.929 212 A HA -0.228 4.089 4.320 -0.005 0.000 0.216 212 A C 2.626 179.730 177.584 -0.800 0.000 1.176 212 A CA 1.484 53.234 52.037 -0.478 0.000 0.628 212 A CB -1.215 17.460 19.000 -0.542 0.000 0.816 212 A HN 0.529 nan 8.150 nan 0.000 0.444 213 C N 0.261 119.010 119.300 -0.920 0.000 2.429 213 C HA -0.086 4.371 4.460 -0.005 0.000 0.277 213 C C 2.436 176.965 174.990 -0.768 0.000 1.262 213 C CA 1.507 59.793 59.018 -1.220 0.000 1.733 213 C CB -1.333 26.154 27.740 -0.422 0.000 2.010 213 C HN 0.684 nan 8.230 nan 0.000 0.483 214 E N 0.417 120.264 120.200 -0.589 0.000 2.338 214 E HA -0.174 4.173 4.350 -0.005 0.000 0.197 214 E C 1.989 177.972 176.600 -1.030 0.000 1.007 214 E CA 0.859 56.779 56.400 -0.801 0.000 0.849 214 E CB -0.386 29.076 29.700 -0.398 0.000 0.774 214 E HN 0.736 nan 8.360 nan 0.000 0.506 215 N N 1.184 119.427 118.700 -0.762 0.000 2.188 215 N HA -0.121 4.616 4.740 -0.005 0.000 0.184 215 N C 2.021 177.060 175.510 -0.785 0.000 1.018 215 N CA 1.359 53.966 53.050 -0.738 0.000 0.858 215 N CB -0.167 37.974 38.487 -0.577 0.000 0.989 215 N HN 0.153 nan 8.380 nan 0.000 0.426 216 G N 0.615 109.088 108.800 -0.545 0.000 2.469 216 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.220 216 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.220 216 G C 1.018 175.838 174.900 -0.133 0.000 1.136 216 G CA 1.092 46.062 45.100 -0.217 0.000 0.759 216 G HN 0.548 nan 8.290 nan 0.000 0.562 217 F N -0.301 119.537 119.950 -0.185 0.000 2.684 217 F HA 0.463 4.987 4.527 -0.005 0.000 0.298 217 F C -0.125 175.611 175.800 -0.107 0.000 1.120 217 F CA -1.699 56.216 58.000 -0.142 0.000 1.332 217 F CB -0.009 38.884 39.000 -0.178 0.000 0.986 217 F HN -0.127 nan 8.300 nan 0.000 0.524 218 D N 1.800 122.036 120.400 -0.274 0.000 2.295 218 D HA 0.069 4.705 4.640 -0.005 0.000 0.248 218 D C 0.197 176.565 176.300 0.114 0.000 1.154 218 D CA -0.064 53.870 54.000 -0.109 0.000 0.857 218 D CB 0.771 41.451 40.800 -0.199 0.000 1.117 218 D HN 0.220 nan 8.370 nan 0.000 0.468 219 N N 2.426 121.131 118.700 0.007 0.000 2.383 219 N HA 0.014 4.751 4.740 -0.005 0.000 0.192 219 N C 0.612 176.139 175.510 0.029 0.000 1.141 219 N CA 0.036 53.060 53.050 -0.042 0.000 0.851 219 N CB 0.882 39.212 38.487 -0.262 0.000 0.976 219 N HN 0.416 nan 8.380 nan 0.000 0.465 220 A N 0.195 123.060 122.820 0.074 0.000 2.382 220 A HA -0.005 4.312 4.320 -0.005 0.000 0.228 220 A C 1.401 179.005 177.584 0.033 0.000 1.217 220 A CA -0.168 51.903 52.037 0.057 0.000 0.923 220 A CB -0.409 18.637 19.000 0.077 0.000 0.979 220 A HN 0.382 nan 8.150 nan 0.000 0.515 221 H N -0.044 118.995 119.070 -0.053 0.000 2.539 221 H HA 0.197 4.750 4.556 -0.005 0.000 0.267 221 H C 1.321 176.604 175.328 -0.075 0.000 0.982 221 H CA 0.326 56.322 56.048 -0.087 0.000 1.146 221 H CB -0.489 29.192 29.762 -0.135 0.000 1.382 221 H HN 0.448 nan 8.280 nan 0.000 0.577 222 I N 0.853 121.169 120.570 -0.423 0.000 2.381 222 I HA -0.313 3.854 4.170 -0.005 0.000 0.255 222 I C 2.436 178.468 176.117 -0.142 0.000 1.140 222 I CA 0.936 62.065 61.300 -0.285 0.000 1.404 222 I CB -0.339 37.593 38.000 -0.113 0.000 1.075 222 I HN 0.230 nan 8.210 nan 0.000 0.433 223 L N 0.152 121.309 121.223 -0.111 0.000 2.187 223 L HA -0.213 4.124 4.340 -0.005 0.000 0.213 223 L C 2.401 179.209 176.870 -0.104 0.000 1.100 223 L CA 1.005 55.807 54.840 -0.064 0.000 0.765 223 L CB -0.208 41.827 42.059 -0.041 0.000 0.904 223 L HN 0.064 nan 8.230 nan 0.000 0.437 224 V N -1.112 118.672 119.914 -0.217 0.000 2.720 224 V HA -0.267 3.850 4.120 -0.005 0.000 0.256 224 V C 1.827 177.663 176.094 -0.431 0.000 1.082 224 V CA 1.379 63.483 62.300 -0.327 0.000 1.101 224 V CB -0.849 30.725 31.823 -0.414 0.000 0.693 224 V HN 0.524 nan 8.190 nan 0.000 0.479 225 H N 0.067 119.052 119.070 -0.141 0.000 2.586 225 H HA 0.103 4.655 4.556 -0.005 0.000 0.273 225 H C 2.087 177.438 175.328 0.039 0.000 0.997 225 H CA 0.501 56.465 56.048 -0.140 0.000 1.177 225 H CB 0.146 29.728 29.762 -0.300 0.000 1.471 225 H HN 0.595 nan 8.280 nan 0.000 0.538 226 K N 0.835 121.309 120.400 0.124 0.000 2.173 226 K HA -0.173 4.144 4.320 -0.005 0.000 0.207 226 K C 0.194 176.955 176.600 0.269 0.000 1.046 226 K CA 2.079 58.461 56.287 0.159 0.000 0.929 226 K CB 0.080 32.643 32.500 0.104 0.000 0.720 226 K HN 0.006 nan 8.250 nan 0.000 0.453 227 D N 0.171 120.712 120.400 0.235 0.000 2.398 227 D HA 0.079 4.716 4.640 -0.005 0.000 0.210 227 D C -0.441 176.030 176.300 0.287 0.000 1.094 227 D CA -0.188 53.977 54.000 0.276 0.000 0.839 227 D CB -0.010 40.856 40.800 0.110 0.000 0.963 227 D HN 0.154 nan 8.370 nan 0.000 0.506 228 N N 0.761 119.637 118.700 0.293 0.000 2.407 228 N HA -0.029 4.708 4.740 -0.005 0.000 0.250 228 N C 1.375 177.075 175.510 0.316 0.000 1.236 228 N CA 0.408 53.632 53.050 0.289 0.000 0.879 228 N CB 0.865 39.574 38.487 0.370 0.000 1.088 228 N HN -0.015 nan 8.380 nan 0.000 0.450 229 T N 1.125 115.814 114.554 0.223 0.000 2.720 229 T HA -0.175 4.172 4.350 -0.005 0.000 0.268 229 T C 1.877 176.643 174.700 0.111 0.000 1.037 229 T CA 0.734 62.933 62.100 0.165 0.000 1.144 229 T CB -0.145 68.779 68.868 0.092 0.000 0.864 229 T HN 0.588 nan 8.240 nan 0.000 0.444 230 I N 1.153 121.777 120.570 0.090 0.000 2.361 230 I HA -0.167 3.999 4.170 -0.005 0.000 0.251 230 I C 2.203 178.147 176.117 -0.288 0.000 1.133 230 I CA 1.015 62.264 61.300 -0.085 0.000 1.413 230 I CB -0.107 37.874 38.000 -0.031 0.000 1.073 230 I HN 0.056 nan 8.210 nan 0.000 0.424 231 V N 0.758 120.654 119.914 -0.031 0.000 2.343 231 V HA -0.318 3.799 4.120 -0.005 0.000 0.247 231 V C 2.068 177.955 176.094 -0.346 0.000 1.051 231 V CA 2.340 64.601 62.300 -0.065 0.000 1.036 231 V CB -1.089 30.789 31.823 0.091 0.000 0.654 231 V HN 0.544 nan 8.190 nan 0.000 0.451 232 H N -0.505 118.537 119.070 -0.048 0.000 2.544 232 H HA 0.343 4.896 4.556 -0.005 0.000 0.269 232 H C 2.070 177.320 175.328 -0.130 0.000 0.970 232 H CA 0.830 56.845 56.048 -0.056 0.000 1.219 232 H CB -0.148 29.612 29.762 -0.003 0.000 1.421 232 H HN 0.415 nan 8.280 nan 0.000 0.555 233 A N 0.789 123.547 122.820 -0.102 0.000 1.970 233 A HA -0.016 4.301 4.320 -0.005 0.000 0.216 233 A C 1.415 178.836 177.584 -0.273 0.000 1.170 233 A CA 0.869 52.819 52.037 -0.145 0.000 0.645 233 A CB 0.035 18.950 19.000 -0.140 0.000 0.816 233 A HN 0.190 nan 8.150 nan 0.000 0.447 234 M N -0.087 119.192 119.600 -0.535 0.000 2.859 234 M HA 0.152 4.629 4.480 -0.005 0.000 0.297 234 M C -0.287 175.621 176.300 -0.655 0.000 1.268 234 M CA -0.183 54.653 55.300 -0.774 0.000 1.003 234 M CB -1.042 30.606 32.600 -1.587 0.000 1.308 234 M HN 0.327 nan 8.290 nan 0.000 0.502 235 D N 1.148 121.380 120.400 -0.280 0.000 2.781 235 D HA -0.197 4.440 4.640 -0.005 0.000 0.225 235 D C -0.813 175.524 176.300 0.062 0.000 1.177 235 D CA 1.121 55.078 54.000 -0.072 0.000 0.620 235 D CB -0.173 40.620 40.800 -0.010 0.000 1.038 235 D HN 0.345 nan 8.370 nan 0.000 0.415 236 W N -0.510 120.764 121.300 -0.044 0.000 2.261 236 W HA 0.458 5.115 4.660 -0.005 0.000 0.323 236 W C 0.251 176.740 176.519 -0.049 0.000 1.243 236 W CA -0.800 56.522 57.345 -0.037 0.000 1.210 236 W CB 0.640 30.080 29.460 -0.033 0.000 1.149 236 W HN -0.320 nan 8.180 nan 0.000 0.562 237 V N 6.040 126.088 119.914 0.223 0.000 2.266 237 V HA 0.144 4.261 4.120 -0.005 0.000 0.266 237 V C 0.529 176.689 176.094 0.111 0.000 1.036 237 V CA -0.807 61.573 62.300 0.132 0.000 0.828 237 V CB -0.424 31.464 31.823 0.108 0.000 1.081 237 V HN 0.321 nan 8.190 nan 0.000 0.449 238 L N 5.572 126.863 121.223 0.115 0.000 2.503 238 L HA 0.175 4.511 4.340 -0.005 0.000 0.287 238 L C -1.552 175.356 176.870 0.064 0.000 1.252 238 L CA -0.747 54.145 54.840 0.087 0.000 0.835 238 L CB 0.302 42.426 42.059 0.108 0.000 1.099 238 L HN 0.359 nan 8.230 nan 0.000 0.516 239 P HA 0.195 nan 4.420 nan 0.000 0.284 239 P C 0.640 177.960 177.300 0.033 0.000 1.258 239 P CA -0.663 62.457 63.100 0.034 0.000 0.824 239 P CB 1.321 33.030 31.700 0.015 0.000 1.038 240 L N 0.515 121.757 121.223 0.032 0.000 2.043 240 L HA -0.014 4.323 4.340 -0.005 0.000 0.212 240 L C 1.510 178.393 176.870 0.021 0.000 1.075 240 L CA 2.146 57.003 54.840 0.028 0.000 0.752 240 L CB -0.896 41.180 42.059 0.028 0.000 0.891 240 L HN 0.676 nan 8.230 nan 0.000 0.432 241 G N -1.529 107.287 108.800 0.026 0.000 2.427 241 G HA2 0.491 4.448 3.960 -0.005 0.000 0.306 241 G HA3 0.491 4.448 3.960 -0.005 0.000 0.306 241 G C -1.918 173.012 174.900 0.050 0.000 1.280 241 G CA -0.798 44.319 45.100 0.029 0.000 0.837 241 G HN -0.084 nan 8.290 nan 0.000 0.482 242 L N 0.010 121.290 121.223 0.094 0.000 2.386 242 L HA 0.699 5.036 4.340 -0.005 0.000 0.271 242 L C -0.847 176.231 176.870 0.346 0.000 0.993 242 L CA -0.744 54.206 54.840 0.183 0.000 0.819 242 L CB 2.084 44.228 42.059 0.142 0.000 1.294 242 L HN 0.345 nan 8.230 nan 0.000 0.414 243 L N 3.889 125.285 121.223 0.289 0.000 2.342 243 L HA 0.639 4.976 4.340 -0.005 0.000 0.271 243 L C -2.337 174.490 176.870 -0.072 0.000 1.008 243 L CA -1.723 53.217 54.840 0.165 0.000 0.818 243 L CB 2.106 44.198 42.059 0.054 0.000 1.296 243 L HN 0.338 nan 8.230 nan 0.000 0.427 244 P HA 0.130 nan 4.420 nan 0.000 0.279 244 P C -0.060 176.997 177.300 -0.404 0.000 1.239 244 P CA -0.332 62.231 63.100 -0.895 0.000 0.789 244 P CB 1.480 32.640 31.700 -0.901 0.000 0.933 245 T N -1.859 112.483 114.554 -0.354 0.000 2.971 245 T HA 0.163 4.510 4.350 -0.005 0.000 0.252 245 T C 0.752 175.363 174.700 -0.147 0.000 1.022 245 T CA 0.109 62.099 62.100 -0.182 0.000 0.980 245 T CB -0.215 68.580 68.868 -0.121 0.000 1.044 245 T HN 0.552 nan 8.240 nan 0.000 0.501 246 S N -0.260 115.333 115.700 -0.178 0.000 2.627 246 S HA 0.537 5.004 4.470 -0.005 0.000 0.283 246 S C -0.137 174.406 174.600 -0.095 0.000 1.127 246 S CA -0.619 57.516 58.200 -0.107 0.000 0.863 246 S CB 1.883 65.036 63.200 -0.078 0.000 1.121 246 S HN -0.123 nan 8.310 nan 0.000 0.479 247 D N 0.892 121.268 120.400 -0.040 0.000 2.219 247 D HA -0.032 4.605 4.640 -0.005 0.000 0.205 247 D C 0.562 176.885 176.300 0.037 0.000 0.970 247 D CA 1.436 55.433 54.000 -0.005 0.000 0.851 247 D CB -0.140 40.666 40.800 0.012 0.000 0.943 247 D HN 0.768 nan 8.370 nan 0.000 0.488 248 D N -0.293 120.139 120.400 0.053 0.000 2.561 248 D HA -0.032 4.605 4.640 -0.005 0.000 0.232 248 D C 1.520 177.967 176.300 0.246 0.000 1.198 248 D CA -0.213 53.870 54.000 0.140 0.000 0.826 248 D CB -1.321 39.550 40.800 0.118 0.000 0.992 248 D HN 0.242 nan 8.370 nan 0.000 0.490 249 C N -0.936 118.457 119.300 0.155 0.000 2.491 249 C HA 0.338 4.795 4.460 -0.005 0.000 0.277 249 C C 0.762 176.091 174.990 0.565 0.000 1.455 249 C CA -0.652 58.496 59.018 0.217 0.000 1.758 249 C CB -1.473 26.024 27.740 -0.405 0.000 1.745 249 C HN 0.342 nan 8.230 nan 0.000 0.558 250 I N 1.002 121.817 120.570 0.408 0.000 2.533 250 I HA 0.547 4.714 4.170 -0.005 0.000 0.290 250 I C -0.086 176.163 176.117 0.220 0.000 1.056 250 I CA -0.469 60.991 61.300 0.266 0.000 1.057 250 I CB 1.765 39.917 38.000 0.253 0.000 1.240 250 I HN 0.120 nan 8.210 nan 0.000 0.423 251 A N 6.472 129.330 122.820 0.062 0.000 2.260 251 A HA 0.701 5.018 4.320 -0.005 0.000 0.314 251 A C -0.540 177.100 177.584 0.092 0.000 1.257 251 A CA -0.444 51.696 52.037 0.173 0.000 0.871 251 A CB 0.794 19.949 19.000 0.259 0.000 1.166 251 A HN 0.443 nan 8.150 nan 0.000 0.522 252 V N 3.842 123.837 119.914 0.135 0.000 2.407 252 V HA 0.361 4.478 4.120 -0.005 0.000 0.278 252 V C -0.114 176.049 176.094 0.114 0.000 1.037 252 V CA -0.314 62.062 62.300 0.126 0.000 0.900 252 V CB 1.320 33.227 31.823 0.141 0.000 0.983 252 V HN 0.611 nan 8.190 nan 0.000 0.459 253 V N 5.223 125.210 119.914 0.121 0.000 2.417 253 V HA 0.518 4.635 4.120 -0.005 0.000 0.291 253 V C 0.297 176.368 176.094 -0.038 0.000 1.024 253 V CA -0.455 61.899 62.300 0.090 0.000 0.861 253 V CB 1.451 33.389 31.823 0.192 0.000 0.985 253 V HN 1.061 nan 8.190 nan 0.000 0.436 254 E N 1.789 121.884 120.200 -0.175 0.000 3.293 254 E HA 0.221 4.568 4.350 -0.005 0.000 0.174 254 E C -0.942 175.326 176.600 -0.553 0.000 0.958 254 E CA -0.620 55.443 56.400 -0.562 0.000 1.352 254 E CB 0.416 29.741 29.700 -0.624 0.000 1.066 254 E HN 0.686 nan 8.360 nan 0.000 0.448 255 D N 2.835 123.060 120.400 -0.293 0.000 2.362 255 D HA -0.059 4.578 4.640 -0.005 0.000 0.242 255 D C 0.917 177.055 176.300 -0.270 0.000 1.132 255 D CA 0.065 53.940 54.000 -0.208 0.000 0.907 255 D CB 1.296 42.026 40.800 -0.116 0.000 1.195 255 D HN 0.198 nan 8.370 nan 0.000 0.429 256 D N 1.053 121.352 120.400 -0.168 0.000 2.156 256 D HA -0.258 4.379 4.640 -0.005 0.000 0.190 256 D C 0.543 176.719 176.300 -0.206 0.000 0.998 256 D CA 1.106 55.030 54.000 -0.126 0.000 0.842 256 D CB -0.414 40.376 40.800 -0.016 0.000 0.974 256 D HN 0.370 nan 8.370 nan 0.000 0.447 257 D N 1.115 121.429 120.400 -0.143 0.000 2.416 257 D HA 0.390 5.027 4.640 -0.005 0.000 0.240 257 D C 0.281 176.430 176.300 -0.253 0.000 1.250 257 D CA 0.497 54.407 54.000 -0.150 0.000 0.967 257 D CB 0.052 40.857 40.800 0.009 0.000 1.059 257 D HN 0.474 nan 8.370 nan 0.000 0.512 258 G N 3.567 111.993 108.800 -0.623 0.000 2.359 258 G HA2 0.010 3.967 3.960 -0.005 0.000 0.314 258 G HA3 0.010 3.967 3.960 -0.005 0.000 0.314 258 G C -3.185 171.485 174.900 -0.385 0.000 1.364 258 G CA -1.010 43.879 45.100 -0.352 0.000 0.978 258 G HN 0.221 nan 8.290 nan 0.000 0.615 259 P HA 0.321 nan 4.420 nan 0.000 0.272 259 P C -0.998 176.182 177.300 -0.199 0.000 1.223 259 P CA -0.063 62.890 63.100 -0.245 0.000 0.784 259 P CB 0.880 32.323 31.700 -0.430 0.000 0.923 260 K N 1.794 122.081 120.400 -0.188 0.000 2.281 260 K HA 0.675 4.992 4.320 -0.005 0.000 0.272 260 K C 0.561 177.137 176.600 -0.039 0.000 1.048 260 K CA -0.307 55.870 56.287 -0.183 0.000 0.898 260 K CB 1.426 33.790 32.500 -0.227 0.000 1.128 260 K HN 0.822 nan 8.250 nan 0.000 0.460 261 G N 1.574 110.419 108.800 0.074 0.000 2.510 261 G HA2 0.517 4.474 3.960 -0.005 0.000 0.277 261 G HA3 0.517 4.474 3.960 -0.005 0.000 0.277 261 G C -1.418 173.632 174.900 0.250 0.000 1.223 261 G CA -0.716 44.478 45.100 0.157 0.000 0.887 261 G HN 0.464 nan 8.290 nan 0.000 0.485 262 M N -1.660 118.063 119.600 0.205 0.000 2.520 262 M HA 0.879 5.356 4.480 -0.005 0.000 0.283 262 M C -1.556 174.717 176.300 -0.045 0.000 1.237 262 M CA -1.043 54.308 55.300 0.084 0.000 0.885 262 M CB 2.510 35.137 32.600 0.045 0.000 1.727 262 M HN 0.649 nan 8.290 nan 0.000 0.468 263 M N 2.570 122.002 119.600 -0.279 0.000 2.253 263 M HA 0.454 4.931 4.480 -0.005 0.000 0.314 263 M C -1.619 174.371 176.300 -0.517 0.000 1.019 263 M CA 0.014 54.988 55.300 -0.544 0.000 0.932 263 M CB 2.319 34.219 32.600 -1.167 0.000 1.606 263 M HN 0.759 nan 8.290 nan 0.000 0.430 264 Q N 3.826 123.420 119.800 -0.343 0.000 2.278 264 Q HA 0.228 4.565 4.340 -0.005 0.000 0.257 264 Q C -1.130 174.800 176.000 -0.118 0.000 0.928 264 Q CA -0.008 55.698 55.803 -0.162 0.000 0.932 264 Q CB 0.900 29.525 28.738 -0.189 0.000 1.221 264 Q HN 0.817 nan 8.270 nan 0.000 0.434 265 W N 4.142 125.641 121.300 0.332 0.000 1.303 265 W HA 0.169 4.826 4.660 -0.005 0.000 0.478 265 W C -0.184 176.554 176.519 0.365 0.000 0.604 265 W CA -0.486 57.059 57.345 0.334 0.000 2.319 265 W CB -0.178 29.473 29.460 0.320 0.000 1.443 265 W HN 0.348 nan 8.180 nan 0.000 0.249 266 L N 1.430 122.847 121.223 0.322 0.000 2.467 266 L HA 0.113 4.449 4.340 -0.005 0.000 0.270 266 L C 0.619 177.761 176.870 0.453 0.000 1.205 266 L CA -0.519 54.425 54.840 0.174 0.000 0.828 266 L CB -0.044 42.001 42.059 -0.024 0.000 1.101 266 L HN 0.248 nan 8.230 nan 0.000 0.479 267 F N -0.263 119.789 119.950 0.169 0.000 3.040 267 F HA -0.236 4.288 4.527 -0.005 0.000 0.298 267 F C 0.555 176.463 175.800 0.180 0.000 0.948 267 F CA 0.939 59.051 58.000 0.188 0.000 1.022 267 F CB -1.969 37.191 39.000 0.266 0.000 1.023 267 F HN 0.764 nan 8.300 nan 0.000 0.742 268 T N -5.826 108.886 114.554 0.262 0.000 2.754 268 T HA 0.463 4.809 4.350 -0.005 0.000 0.296 268 T C 0.515 175.295 174.700 0.134 0.000 1.205 268 T CA -0.222 61.989 62.100 0.185 0.000 1.009 268 T CB 1.644 70.632 68.868 0.200 0.000 1.368 268 T HN -0.181 nan 8.240 nan 0.000 0.509 269 D N 0.240 120.678 120.400 0.065 0.000 2.133 269 D HA -0.058 4.579 4.640 -0.005 0.000 0.195 269 D C 1.823 178.133 176.300 0.018 0.000 0.997 269 D CA 1.443 55.459 54.000 0.026 0.000 0.840 269 D CB -0.050 40.741 40.800 -0.016 0.000 0.947 269 D HN 0.583 nan 8.370 nan 0.000 0.452 270 K N -1.192 119.227 120.400 0.032 0.000 2.281 270 K HA -0.110 4.207 4.320 -0.005 0.000 0.203 270 K C -0.185 176.271 176.600 -0.239 0.000 1.046 270 K CA 0.601 56.850 56.287 -0.063 0.000 0.938 270 K CB 0.032 32.560 32.500 0.046 0.000 0.737 270 K HN 0.282 nan 8.250 nan 0.000 0.458 271 W N 0.476 121.804 121.300 0.047 0.000 2.543 271 W HA 0.405 5.061 4.660 -0.005 0.000 0.318 271 W C -1.034 175.454 176.519 -0.050 0.000 1.002 271 W CA -0.757 56.591 57.345 0.005 0.000 1.302 271 W CB 1.344 30.801 29.460 -0.005 0.000 1.299 271 W HN -0.149 nan 8.180 nan 0.000 0.424 272 A N 5.929 128.829 122.820 0.132 0.000 2.292 272 A HA 0.739 5.056 4.320 -0.005 0.000 0.319 272 A C -2.326 175.294 177.584 0.060 0.000 1.206 272 A CA -1.644 50.431 52.037 0.062 0.000 0.835 272 A CB 0.448 19.463 19.000 0.025 0.000 1.164 272 A HN 0.305 nan 8.150 nan 0.000 0.505 273 P HA 0.231 nan 4.420 nan 0.000 0.276 273 P C -0.505 176.808 177.300 0.021 0.000 1.230 273 P CA 0.010 63.110 63.100 0.001 0.000 0.776 273 P CB 1.131 32.806 31.700 -0.041 0.000 0.888 274 V N 4.822 124.754 119.914 0.030 0.000 2.465 274 V HA 0.055 4.172 4.120 -0.005 0.000 0.279 274 V C 1.423 177.533 176.094 0.027 0.000 1.045 274 V CA 0.057 62.376 62.300 0.031 0.000 0.938 274 V CB 0.911 32.756 31.823 0.036 0.000 0.986 274 V HN 0.436 nan 8.190 nan 0.000 0.467 275 L N 3.500 124.739 121.223 0.026 0.000 2.642 275 L HA 0.340 4.677 4.340 -0.005 0.000 0.233 275 L C 0.851 177.738 176.870 0.027 0.000 1.077 275 L CA 0.674 55.531 54.840 0.028 0.000 0.879 275 L CB -0.003 42.072 42.059 0.028 0.000 1.151 275 L HN 0.872 nan 8.230 nan 0.000 0.495 276 E N -1.263 118.951 120.200 0.024 0.000 2.429 276 E HA 0.501 4.848 4.350 -0.005 0.000 0.276 276 E C -1.153 175.459 176.600 0.020 0.000 0.953 276 E CA -0.899 55.514 56.400 0.022 0.000 0.787 276 E CB 1.848 31.560 29.700 0.020 0.000 1.307 276 E HN -0.053 nan 8.360 nan 0.000 0.458 277 N N 0.292 119.003 118.700 0.018 0.000 2.571 277 N HA 0.077 4.814 4.740 -0.005 0.000 0.286 277 N C -0.046 175.473 175.510 0.014 0.000 1.138 277 N CA -0.124 52.936 53.050 0.016 0.000 0.859 277 N CB 1.477 39.973 38.487 0.015 0.000 1.414 277 N HN 0.520 nan 8.380 nan 0.000 0.529 278 Q N 0.702 120.509 119.800 0.012 0.000 2.119 278 Q HA -0.174 4.162 4.340 -0.005 0.000 0.201 278 Q C 0.865 176.870 176.000 0.009 0.000 0.972 278 Q CA 1.104 56.913 55.803 0.011 0.000 0.847 278 Q CB 0.109 28.853 28.738 0.010 0.000 0.903 278 Q HN 0.650 nan 8.270 nan 0.000 0.433 279 E N 1.258 121.463 120.200 0.008 0.000 2.033 279 E HA -0.186 4.161 4.350 -0.005 0.000 0.199 279 E C 1.514 178.118 176.600 0.007 0.000 1.011 279 E CA 1.256 57.660 56.400 0.007 0.000 0.815 279 E CB -0.100 29.604 29.700 0.006 0.000 0.755 279 E HN 0.172 nan 8.360 nan 0.000 0.451 280 L N -0.657 120.571 121.223 0.008 0.000 2.492 280 L HA 0.270 4.607 4.340 -0.005 0.000 0.223 280 L C 1.573 178.448 176.870 0.009 0.000 1.132 280 L CA 1.103 55.947 54.840 0.007 0.000 0.850 280 L CB -0.245 41.819 42.059 0.008 0.000 0.966 280 L HN 0.428 nan 8.230 nan 0.000 0.454 281 G N -0.373 108.434 108.800 0.011 0.000 2.160 281 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.244 281 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.244 281 G C 0.249 175.158 174.900 0.015 0.000 1.022 281 G CA 0.104 45.212 45.100 0.012 0.000 0.741 281 G HN 0.252 nan 8.290 nan 0.000 0.508 282 L N 0.137 121.370 121.223 0.017 0.000 2.379 282 L HA 0.785 5.122 4.340 -0.005 0.000 0.269 282 L C 0.437 177.321 176.870 0.022 0.000 1.084 282 L CA -0.654 54.199 54.840 0.021 0.000 0.802 282 L CB 1.525 43.597 42.059 0.021 0.000 1.175 282 L HN 0.329 nan 8.230 nan 0.000 0.448 283 K N 1.959 122.375 120.400 0.026 0.000 2.584 283 K HA 0.298 4.615 4.320 -0.005 0.000 0.260 283 K C -2.167 174.453 176.600 0.033 0.000 0.949 283 K CA -0.516 55.787 56.287 0.028 0.000 0.888 283 K CB 0.892 33.407 32.500 0.024 0.000 1.330 283 K HN 0.294 nan 8.250 nan 0.000 0.432 284 V N 3.108 123.043 119.914 0.036 0.000 2.481 284 V HA 0.400 4.517 4.120 -0.005 0.000 0.286 284 V C 0.225 176.343 176.094 0.041 0.000 1.042 284 V CA -0.221 62.104 62.300 0.042 0.000 0.928 284 V CB 1.268 33.118 31.823 0.046 0.000 0.986 284 V HN 0.884 nan 8.190 nan 0.000 0.462 285 E N 3.151 123.378 120.200 0.044 0.000 3.935 285 E HA 0.582 4.929 4.350 -0.005 0.000 0.226 285 E C -0.173 176.456 176.600 0.049 0.000 1.220 285 E CA -0.493 55.932 56.400 0.042 0.000 1.226 285 E CB 1.004 30.726 29.700 0.037 0.000 1.237 285 E HN 0.724 nan 8.360 nan 0.000 0.417 286 G N 2.165 110.998 108.800 0.055 0.000 3.332 286 G HA2 0.202 4.158 3.960 -0.005 0.000 0.300 286 G HA3 0.202 4.158 3.960 -0.005 0.000 0.300 286 G C -0.002 174.938 174.900 0.068 0.000 2.973 286 G CA -0.855 44.282 45.100 0.063 0.000 0.684 286 G HN 0.379 nan 8.290 nan 0.000 0.317 287 L N -0.644 120.617 121.223 0.062 0.000 2.873 287 L HA 0.449 4.786 4.340 -0.005 0.000 0.252 287 L C 0.500 177.406 176.870 0.061 0.000 1.266 287 L CA -0.349 54.527 54.840 0.059 0.000 1.111 287 L CB -0.521 41.573 42.059 0.058 0.000 1.440 287 L HN 0.074 nan 8.230 nan 0.000 0.427 288 K N 1.354 121.803 120.400 0.082 0.000 2.276 288 K HA 0.693 5.010 4.320 -0.005 0.000 0.283 288 K C 0.374 176.992 176.600 0.030 0.000 1.044 288 K CA 0.175 56.523 56.287 0.101 0.000 0.944 288 K CB 1.588 34.205 32.500 0.195 0.000 1.012 288 K HN 0.503 nan 8.250 nan 0.000 0.472 289 G N 1.695 110.417 108.800 -0.130 0.000 2.494 289 G HA2 0.265 4.222 3.960 -0.005 0.000 0.308 289 G HA3 0.265 4.222 3.960 -0.005 0.000 0.308 289 G C -1.358 173.187 174.900 -0.590 0.000 1.263 289 G CA -0.723 44.064 45.100 -0.522 0.000 0.840 289 G HN 0.340 nan 8.290 nan 0.000 0.479 290 R N -0.239 119.902 120.500 -0.598 0.000 2.787 290 R HA 0.483 4.820 4.340 -0.005 0.000 0.271 290 R C -1.067 175.046 176.300 -0.312 0.000 0.993 290 R CA -0.750 55.112 56.100 -0.398 0.000 0.993 290 R CB 1.400 31.501 30.300 -0.331 0.000 1.155 290 R HN 0.596 nan 8.270 nan 0.000 0.486 291 H N 2.073 120.940 119.070 -0.339 0.000 2.467 291 H HA 0.333 4.886 4.556 -0.005 0.000 0.326 291 H C -0.608 174.240 175.328 -0.799 0.000 1.094 291 H CA -0.120 55.338 56.048 -0.982 0.000 1.253 291 H CB 1.122 30.578 29.762 -0.510 0.000 1.439 291 H HN 0.566 nan 8.280 nan 0.000 0.479 292 Y N -0.070 119.644 120.300 -0.976 0.000 2.713 292 Y HA 0.580 5.126 4.550 -0.005 0.000 0.335 292 Y C -1.353 174.209 175.900 -0.565 0.000 1.222 292 Y CA -1.323 56.300 58.100 -0.795 0.000 1.061 292 Y CB 1.680 39.962 38.460 -0.296 0.000 1.314 292 Y HN 0.512 nan 8.280 nan 0.000 0.453 293 R N 1.109 121.396 120.500 -0.356 0.000 2.535 293 R HA 0.599 4.936 4.340 -0.005 0.000 0.274 293 R C -1.713 174.550 176.300 -0.062 0.000 1.090 293 R CA -0.388 55.636 56.100 -0.127 0.000 0.930 293 R CB 2.001 32.336 30.300 0.058 0.000 1.223 293 R HN 1.062 nan 8.270 nan 0.000 0.441 294 T N 0.267 114.795 114.554 -0.043 0.000 2.895 294 T HA 0.720 5.067 4.350 -0.005 0.000 0.283 294 T C -0.345 174.295 174.700 -0.100 0.000 1.014 294 T CA -0.633 61.434 62.100 -0.056 0.000 1.037 294 T CB 1.630 70.493 68.868 -0.008 0.000 1.006 294 T HN 0.584 nan 8.240 nan 0.000 0.468 295 S N 0.521 116.158 115.700 -0.105 0.000 2.550 295 S HA 0.738 5.205 4.470 -0.005 0.000 0.270 295 S C -1.221 173.254 174.600 -0.209 0.000 1.145 295 S CA -0.877 57.239 58.200 -0.139 0.000 0.852 295 S CB 1.657 64.837 63.200 -0.034 0.000 1.119 295 S HN 1.324 nan 8.310 nan 0.000 0.465 296 V N 1.842 121.564 119.914 -0.321 0.000 2.841 296 V HA 0.903 5.020 4.120 -0.005 0.000 0.310 296 V C -0.960 174.965 176.094 -0.282 0.000 1.090 296 V CA -0.216 61.820 62.300 -0.439 0.000 0.930 296 V CB 1.656 32.906 31.823 -0.956 0.000 1.014 296 V HN 1.674 nan 8.190 nan 0.000 0.425 297 V N 4.088 123.857 119.914 -0.241 0.000 3.040 297 V HA 0.680 4.797 4.120 -0.005 0.000 0.312 297 V C -0.352 175.806 176.094 0.106 0.000 1.115 297 V CA -1.104 61.134 62.300 -0.103 0.000 0.998 297 V CB 1.809 33.410 31.823 -0.371 0.000 1.042 297 V HN 0.909 nan 8.190 nan 0.000 0.433 298 L N 3.462 124.833 121.223 0.245 0.000 2.483 298 L HA 0.293 4.630 4.340 -0.005 0.000 0.276 298 L C -1.093 175.851 176.870 0.123 0.000 1.213 298 L CA -0.958 54.047 54.840 0.276 0.000 0.843 298 L CB 1.065 43.228 42.059 0.174 0.000 1.107 298 L HN 0.616 nan 8.230 nan 0.000 0.487 299 P HA 0.039 nan 4.420 nan 0.000 0.245 299 P C 0.383 177.943 177.300 0.433 0.000 1.212 299 P CA 0.702 63.796 63.100 -0.010 0.000 0.774 299 P CB 0.486 31.939 31.700 -0.412 0.000 0.999 300 G N -0.877 108.150 108.800 0.378 0.000 2.481 300 G HA2 0.043 4.000 3.960 -0.005 0.000 0.234 300 G HA3 0.043 4.000 3.960 -0.005 0.000 0.234 300 G C -0.880 174.099 174.900 0.133 0.000 2.038 300 G CA -0.704 44.593 45.100 0.330 0.000 0.899 300 G HN 0.071 nan 8.290 nan 0.000 0.543 301 V N 1.036 120.873 119.914 -0.129 0.000 2.384 301 V HA 0.742 4.859 4.120 -0.005 0.000 0.287 301 V C 0.347 176.259 176.094 -0.303 0.000 1.020 301 V CA -1.050 61.006 62.300 -0.407 0.000 0.850 301 V CB 1.671 33.123 31.823 -0.619 0.000 0.987 301 V HN 0.581 nan 8.190 nan 0.000 0.436 302 L N 5.468 126.568 121.223 -0.206 0.000 2.334 302 L HA 0.721 5.058 4.340 -0.005 0.000 0.277 302 L C -0.325 176.501 176.870 -0.074 0.000 1.075 302 L CA -0.051 54.740 54.840 -0.083 0.000 0.804 302 L CB 1.321 43.438 42.059 0.097 0.000 1.174 302 L HN 0.835 nan 8.230 nan 0.000 0.438 303 M N 5.462 125.028 119.600 -0.057 0.000 2.259 303 M HA 0.581 5.058 4.480 -0.005 0.000 0.304 303 M C -1.831 174.384 176.300 -0.141 0.000 1.019 303 M CA -0.624 54.634 55.300 -0.069 0.000 0.922 303 M CB 1.681 34.333 32.600 0.086 0.000 1.600 303 M HN 0.348 nan 8.290 nan 0.000 0.433 304 V N 4.623 124.395 119.914 -0.236 0.000 2.304 304 V HA 0.335 4.452 4.120 -0.005 0.000 0.278 304 V C -0.378 175.582 176.094 -0.223 0.000 1.018 304 V CA -0.687 61.486 62.300 -0.212 0.000 0.814 304 V CB 0.973 32.616 31.823 -0.301 0.000 1.021 304 V HN 0.877 nan 8.190 nan 0.000 0.440 305 E N 3.192 123.239 120.200 -0.255 0.000 2.392 305 E HA 0.155 4.502 4.350 -0.005 0.000 0.264 305 E C 0.584 176.879 176.600 -0.510 0.000 1.024 305 E CA -0.054 56.121 56.400 -0.376 0.000 0.903 305 E CB 0.169 29.607 29.700 -0.436 0.000 0.963 305 E HN 0.688 nan 8.360 nan 0.000 0.432 306 N N 1.593 120.030 118.700 -0.439 0.000 2.758 306 N HA -0.170 4.567 4.740 -0.005 0.000 0.248 306 N C -1.910 173.493 175.510 -0.178 0.000 1.076 306 N CA 0.619 53.437 53.050 -0.386 0.000 0.696 306 N CB -0.447 37.604 38.487 -0.727 0.000 0.979 306 N HN 0.583 nan 8.380 nan 0.000 0.550 307 W N 0.340 121.438 121.300 -0.336 0.000 2.998 307 W HA 0.440 5.097 4.660 -0.005 0.000 0.335 307 W C -2.440 173.891 176.519 -0.312 0.000 1.110 307 W CA -1.662 55.491 57.345 -0.320 0.000 1.230 307 W CB 1.676 30.921 29.460 -0.357 0.000 1.405 307 W HN -0.068 nan 8.180 nan 0.000 0.493 308 P HA 0.068 nan 4.420 nan 0.000 0.249 308 P C -0.408 176.493 177.300 -0.665 0.000 1.229 308 P CA 1.052 63.346 63.100 -1.343 0.000 0.788 308 P CB 1.197 32.173 31.700 -1.206 0.000 1.072 309 E N -0.508 119.466 120.200 -0.377 0.000 2.449 309 E HA 0.259 4.606 4.350 -0.005 0.000 0.278 309 E C -0.757 175.759 176.600 -0.141 0.000 0.992 309 E CA -0.946 55.349 56.400 -0.174 0.000 0.807 309 E CB 1.428 31.119 29.700 -0.014 0.000 1.350 309 E HN -0.023 nan 8.360 nan 0.000 0.462 310 E N 0.538 120.660 120.200 -0.129 0.000 2.442 310 E HA -0.021 4.326 4.350 -0.005 0.000 0.262 310 E C -0.441 176.054 176.600 -0.175 0.000 1.004 310 E CA 0.894 57.157 56.400 -0.228 0.000 0.928 310 E CB 0.076 29.562 29.700 -0.356 0.000 0.937 310 E HN 0.608 nan 8.360 nan 0.000 0.446 311 H N -1.784 117.277 119.070 -0.015 0.000 3.882 311 H HA -0.170 4.382 4.556 -0.005 0.000 0.165 311 H C -0.566 174.712 175.328 -0.083 0.000 0.896 311 H CA 0.366 56.395 56.048 -0.031 0.000 1.243 311 H CB -0.989 28.760 29.762 -0.021 0.000 0.958 311 H HN 0.162 nan 8.280 nan 0.000 0.400 312 V N 1.034 120.943 119.914 -0.008 0.000 2.581 312 V HA 0.623 4.739 4.120 -0.005 0.000 0.303 312 V C -0.099 175.931 176.094 -0.107 0.000 1.041 312 V CA -0.410 61.846 62.300 -0.074 0.000 0.907 312 V CB 2.099 33.855 31.823 -0.112 0.000 0.994 312 V HN 0.068 nan 8.190 nan 0.000 0.442 313 V N 3.888 123.736 119.914 -0.109 0.000 2.841 313 V HA 0.571 4.688 4.120 -0.005 0.000 0.310 313 V C -0.807 175.134 176.094 -0.255 0.000 1.090 313 V CA -0.372 61.797 62.300 -0.218 0.000 0.930 313 V CB 2.085 33.718 31.823 -0.316 0.000 1.014 313 V HN 1.028 nan 8.190 nan 0.000 0.425 314 Q N 3.892 123.529 119.800 -0.271 0.000 2.293 314 Q HA 0.560 4.897 4.340 -0.005 0.000 0.261 314 Q C -2.044 173.742 176.000 -0.356 0.000 0.960 314 Q CA -0.502 55.205 55.803 -0.161 0.000 0.882 314 Q CB 1.768 30.535 28.738 0.049 0.000 1.275 314 Q HN 0.783 nan 8.270 nan 0.000 0.445 315 Y N 1.385 121.707 120.300 0.038 0.000 2.446 315 Y HA 0.458 5.005 4.550 -0.005 0.000 0.345 315 Y C -0.391 175.439 175.900 -0.116 0.000 0.984 315 Y CA -0.820 57.199 58.100 -0.134 0.000 1.058 315 Y CB 2.293 40.640 38.460 -0.189 0.000 1.220 315 Y HN 0.547 nan 8.280 nan 0.000 0.455 316 E N 2.356 122.464 120.200 -0.154 0.000 2.314 316 E HA 0.311 4.658 4.350 -0.005 0.000 0.272 316 E C -1.540 174.798 176.600 -0.437 0.000 0.884 316 E CA -0.842 55.475 56.400 -0.138 0.000 0.753 316 E CB 2.470 32.163 29.700 -0.011 0.000 1.213 316 E HN 0.484 nan 8.360 nan 0.000 0.432 317 W N 1.223 122.308 121.300 -0.360 0.000 2.882 317 W HA 0.402 5.059 4.660 -0.005 0.000 0.345 317 W C -0.911 175.296 176.519 -0.520 0.000 1.125 317 W CA -0.645 56.519 57.345 -0.301 0.000 1.167 317 W CB 1.624 30.958 29.460 -0.209 0.000 1.431 317 W HN 0.595 nan 8.180 nan 0.000 0.543 318 Y N 0.561 121.179 120.300 0.530 0.000 2.544 318 Y HA 0.257 4.804 4.550 -0.005 0.000 0.347 318 Y C 0.046 176.159 175.900 0.355 0.000 1.089 318 Y CA -0.738 57.640 58.100 0.463 0.000 1.230 318 Y CB 0.193 38.835 38.460 0.303 0.000 1.101 318 Y HN -0.153 nan 8.280 nan 0.000 0.641 319 V N 3.966 124.083 119.914 0.338 0.000 2.470 319 V HA 0.191 4.308 4.120 -0.005 0.000 0.276 319 V C -2.158 173.885 176.094 -0.085 0.000 1.040 319 V CA -1.908 60.394 62.300 0.002 0.000 1.008 319 V CB 0.671 32.425 31.823 -0.114 0.000 0.990 319 V HN 0.341 nan 8.190 nan 0.000 0.477 320 P HA 0.260 nan 4.420 nan 0.000 0.271 320 P C 0.437 177.632 177.300 -0.175 0.000 1.220 320 P CA 0.221 63.170 63.100 -0.252 0.000 0.768 320 P CB 0.850 32.213 31.700 -0.562 0.000 0.848 321 I N 0.758 121.296 120.570 -0.054 0.000 3.132 321 I HA 0.059 4.226 4.170 -0.005 0.000 0.255 321 I C 1.281 177.405 176.117 0.011 0.000 1.118 321 I CA 0.921 62.221 61.300 -0.001 0.000 1.463 321 I CB -0.008 38.013 38.000 0.034 0.000 1.356 321 I HN 0.391 nan 8.210 nan 0.000 0.463 322 T N -2.777 111.717 114.554 -0.102 0.000 2.645 322 T HA 0.173 4.519 4.350 -0.005 0.000 0.273 322 T C 0.198 174.496 174.700 -0.670 0.000 0.960 322 T CA -0.284 61.585 62.100 -0.385 0.000 1.051 322 T CB 1.024 69.702 68.868 -0.317 0.000 1.366 322 T HN 0.198 nan 8.240 nan 0.000 0.536 323 D N -0.141 119.475 120.400 -1.306 0.000 2.349 323 D HA 0.026 4.663 4.640 -0.005 0.000 0.224 323 D C 0.564 176.718 176.300 -0.243 0.000 1.029 323 D CA 0.497 53.972 54.000 -0.876 0.000 0.879 323 D CB -0.243 39.813 40.800 -1.241 0.000 0.906 323 D HN 0.724 nan 8.370 nan 0.000 0.528 324 D N -0.575 119.695 120.400 -0.217 0.000 2.594 324 D HA 0.038 4.675 4.640 -0.005 0.000 0.256 324 D C -0.211 176.066 176.300 -0.038 0.000 1.393 324 D CA -0.248 53.691 54.000 -0.102 0.000 0.797 324 D CB -0.202 40.421 40.800 -0.295 0.000 1.110 324 D HN 0.102 nan 8.370 nan 0.000 0.495 325 T N -2.086 112.449 114.554 -0.033 0.000 2.900 325 T HA 0.636 4.983 4.350 -0.005 0.000 0.303 325 T C -0.723 173.993 174.700 0.026 0.000 1.142 325 T CA -0.799 61.266 62.100 -0.058 0.000 1.007 325 T CB 2.534 71.333 68.868 -0.114 0.000 1.156 325 T HN 0.336 nan 8.240 nan 0.000 0.490 326 H N 0.048 119.071 119.070 -0.078 0.000 3.017 326 H HA 0.685 5.238 4.556 -0.005 0.000 0.346 326 H C -1.666 173.611 175.328 -0.086 0.000 1.286 326 H CA -0.756 55.281 56.048 -0.019 0.000 1.120 326 H CB 1.910 31.762 29.762 0.150 0.000 1.860 326 H HN 0.651 nan 8.280 nan 0.000 0.542 327 E N 1.494 121.659 120.200 -0.058 0.000 2.081 327 E HA 0.181 4.528 4.350 -0.005 0.000 0.276 327 E C -1.645 175.054 176.600 0.166 0.000 0.950 327 E CA -0.722 55.548 56.400 -0.217 0.000 0.776 327 E CB 0.257 29.562 29.700 -0.658 0.000 1.094 327 E HN 0.433 nan 8.360 nan 0.000 0.402 328 Y N 5.060 125.364 120.300 0.008 0.000 2.404 328 Y HA 0.412 4.959 4.550 -0.005 0.000 0.344 328 Y C -1.331 174.606 175.900 0.062 0.000 0.995 328 Y CA -0.939 57.254 58.100 0.155 0.000 1.201 328 Y CB 0.290 38.846 38.460 0.160 0.000 1.151 328 Y HN 0.475 nan 8.280 nan 0.000 0.517 329 W N 5.392 126.447 121.300 -0.408 0.000 2.496 329 W HA 0.531 5.188 4.660 -0.005 0.000 0.327 329 W C -0.566 175.660 176.519 -0.489 0.000 1.086 329 W CA -0.829 56.323 57.345 -0.321 0.000 1.222 329 W CB 1.318 30.740 29.460 -0.063 0.000 1.304 329 W HN 0.516 nan 8.180 nan 0.000 0.547 330 E N 4.519 124.667 120.200 -0.087 0.000 2.343 330 E HA 0.431 4.778 4.350 -0.005 0.000 0.260 330 E C -1.278 175.462 176.600 0.233 0.000 0.908 330 E CA -0.405 55.978 56.400 -0.029 0.000 0.814 330 E CB 0.816 30.384 29.700 -0.220 0.000 1.302 330 E HN 0.564 nan 8.360 nan 0.000 0.408 331 I N 1.174 121.953 120.570 0.349 0.000 2.828 331 I HA 0.595 4.762 4.170 -0.005 0.000 0.302 331 I C -1.509 174.800 176.117 0.320 0.000 1.101 331 I CA -1.217 60.315 61.300 0.388 0.000 1.031 331 I CB 1.905 40.232 38.000 0.545 0.000 1.231 331 I HN 0.352 nan 8.210 nan 0.000 0.427 332 L N 4.830 126.230 121.223 0.295 0.000 2.346 332 L HA 0.733 5.070 4.340 -0.005 0.000 0.276 332 L C -0.791 176.320 176.870 0.402 0.000 1.006 332 L CA -1.049 53.959 54.840 0.281 0.000 0.817 332 L CB 2.102 44.328 42.059 0.279 0.000 1.272 332 L HN 0.429 nan 8.230 nan 0.000 0.421 333 V N 3.006 123.104 119.914 0.307 0.000 2.680 333 V HA 0.650 4.767 4.120 -0.005 0.000 0.309 333 V C -0.471 175.640 176.094 0.028 0.000 1.052 333 V CA -0.709 61.757 62.300 0.276 0.000 0.908 333 V CB 2.290 34.312 31.823 0.331 0.000 1.001 333 V HN 0.776 nan 8.190 nan 0.000 0.431 334 R N 2.250 122.632 120.500 -0.198 0.000 2.566 334 R HA 0.615 4.952 4.340 -0.005 0.000 0.271 334 R C -1.946 174.186 176.300 -0.281 0.000 1.071 334 R CA -0.522 55.312 56.100 -0.443 0.000 0.915 334 R CB 2.255 31.858 30.300 -1.162 0.000 1.228 334 R HN 0.518 nan 8.270 nan 0.000 0.449 335 V N 3.889 123.711 119.914 -0.155 0.000 2.470 335 V HA 0.193 4.310 4.120 -0.005 0.000 0.276 335 V C -0.298 175.739 176.094 -0.096 0.000 1.040 335 V CA -0.129 62.122 62.300 -0.081 0.000 1.008 335 V CB 0.863 32.660 31.823 -0.044 0.000 0.990 335 V HN 0.722 nan 8.190 nan 0.000 0.477 336 C N 8.183 127.460 119.300 -0.039 0.000 2.437 336 C HA 0.346 4.803 4.460 -0.005 0.000 0.307 336 C C -0.544 174.457 174.990 0.018 0.000 1.093 336 C CA -0.907 58.110 59.018 -0.002 0.000 1.463 336 C CB 1.027 28.805 27.740 0.064 0.000 1.926 336 C HN 0.718 nan 8.230 nan 0.000 0.420 337 P HA -0.063 nan 4.420 nan 0.000 0.219 337 P C 0.627 177.940 177.300 0.022 0.000 1.150 337 P CA 1.556 64.663 63.100 0.011 0.000 0.814 337 P CB 0.140 31.840 31.700 0.000 0.000 0.787 338 T N -4.123 110.447 114.554 0.027 0.000 2.950 338 T HA 0.292 4.639 4.350 -0.005 0.000 0.288 338 T C 0.827 175.555 174.700 0.047 0.000 1.035 338 T CA -0.584 61.535 62.100 0.032 0.000 1.028 338 T CB 1.670 70.553 68.868 0.026 0.000 1.109 338 T HN -0.271 nan 8.240 nan 0.000 0.514 339 D N -0.143 120.284 120.400 0.044 0.000 2.149 339 D HA -0.143 4.494 4.640 -0.005 0.000 0.198 339 D C 1.761 178.097 176.300 0.061 0.000 0.990 339 D CA 1.196 55.227 54.000 0.052 0.000 0.839 339 D CB -0.006 40.818 40.800 0.041 0.000 0.948 339 D HN 0.654 nan 8.370 nan 0.000 0.460 340 E N 0.068 120.298 120.200 0.049 0.000 2.072 340 E HA -0.140 4.207 4.350 -0.005 0.000 0.191 340 E C 1.569 178.212 176.600 0.071 0.000 0.985 340 E CA 0.877 57.307 56.400 0.049 0.000 0.801 340 E CB -0.020 29.699 29.700 0.032 0.000 0.750 340 E HN 0.421 nan 8.360 nan 0.000 0.452 341 D N 0.208 120.652 120.400 0.072 0.000 2.144 341 D HA -0.138 4.499 4.640 -0.005 0.000 0.199 341 D C 2.026 178.424 176.300 0.163 0.000 0.984 341 D CA 0.783 54.838 54.000 0.092 0.000 0.834 341 D CB -0.208 40.625 40.800 0.055 0.000 0.955 341 D HN 0.148 nan 8.370 nan 0.000 0.465 342 R N 0.773 121.370 120.500 0.162 0.000 2.096 342 R HA -0.042 4.295 4.340 -0.005 0.000 0.235 342 R C 2.232 178.679 176.300 0.244 0.000 1.127 342 R CA 0.817 57.057 56.100 0.233 0.000 0.968 342 R CB -0.068 30.334 30.300 0.169 0.000 0.861 342 R HN 0.218 nan 8.270 nan 0.000 0.440 343 K N 0.726 121.226 120.400 0.166 0.000 2.097 343 K HA -0.087 4.230 4.320 -0.005 0.000 0.205 343 K C 2.046 178.752 176.600 0.177 0.000 1.050 343 K CA 1.041 57.415 56.287 0.144 0.000 0.938 343 K CB 0.027 32.580 32.500 0.088 0.000 0.718 343 K HN 0.119 nan 8.250 nan 0.000 0.442 344 K N 0.138 120.645 120.400 0.177 0.000 2.097 344 K HA -0.114 4.203 4.320 -0.005 0.000 0.205 344 K C 2.031 178.815 176.600 0.306 0.000 1.050 344 K CA 0.939 57.341 56.287 0.192 0.000 0.938 344 K CB -0.197 32.390 32.500 0.146 0.000 0.718 344 K HN 0.080 nan 8.250 nan 0.000 0.442 345 F N 2.740 122.789 119.950 0.164 0.000 2.206 345 F HA -0.153 4.371 4.527 -0.005 0.000 0.298 345 F C 2.502 178.413 175.800 0.185 0.000 1.090 345 F CA 1.372 59.502 58.000 0.217 0.000 1.323 345 F CB -0.429 38.726 39.000 0.259 0.000 1.028 345 F HN -0.022 nan 8.300 nan 0.000 0.492 346 Q N -0.732 119.126 119.800 0.096 0.000 2.119 346 Q HA -0.248 4.088 4.340 -0.005 0.000 0.201 346 Q C 2.143 178.067 176.000 -0.127 0.000 0.972 346 Q CA 2.019 57.699 55.803 -0.205 0.000 0.847 346 Q CB -0.958 27.767 28.738 -0.022 0.000 0.903 346 Q HN 0.568 nan 8.270 nan 0.000 0.433 347 Y N 0.167 120.427 120.300 -0.066 0.000 2.163 347 Y HA -0.109 4.437 4.550 -0.005 0.000 0.288 347 Y C 2.338 178.184 175.900 -0.090 0.000 1.136 347 Y CA 1.959 60.046 58.100 -0.021 0.000 1.147 347 Y CB -0.056 38.440 38.460 0.060 0.000 0.987 347 Y HN 0.068 nan 8.280 nan 0.000 0.509 348 R N -1.168 119.334 120.500 0.003 0.000 2.115 348 R HA -0.212 4.125 4.340 -0.005 0.000 0.230 348 R C 2.136 178.050 176.300 -0.643 0.000 1.111 348 R CA 1.526 57.440 56.100 -0.309 0.000 0.976 348 R CB -0.626 29.491 30.300 -0.304 0.000 0.870 348 R HN 0.542 nan 8.270 nan 0.000 0.445 349 Y N 1.238 121.202 120.300 -0.561 0.000 2.163 349 Y HA -0.176 4.371 4.550 -0.005 0.000 0.288 349 Y C 1.553 177.193 175.900 -0.434 0.000 1.136 349 Y CA 1.845 59.689 58.100 -0.427 0.000 1.147 349 Y CB -0.164 37.942 38.460 -0.590 0.000 0.987 349 Y HN 0.075 nan 8.280 nan 0.000 0.509 350 D N -0.964 119.064 120.400 -0.619 0.000 2.144 350 D HA -0.161 4.476 4.640 -0.005 0.000 0.199 350 D C 1.408 177.142 176.300 -0.943 0.000 0.984 350 D CA 1.734 55.238 54.000 -0.826 0.000 0.834 350 D CB -0.280 39.957 40.800 -0.939 0.000 0.955 350 D HN 0.559 nan 8.370 nan 0.000 0.465 351 H N -1.795 116.957 119.070 -0.529 0.000 2.672 351 H HA 0.251 4.804 4.556 -0.005 0.000 0.277 351 H C 1.354 176.473 175.328 -0.348 0.000 1.074 351 H CA 0.027 55.804 56.048 -0.452 0.000 1.173 351 H CB 1.140 30.538 29.762 -0.607 0.000 1.558 351 H HN 0.085 nan 8.280 nan 0.000 0.539 352 M N -0.963 118.446 119.600 -0.319 0.000 2.078 352 M HA -0.003 4.474 4.480 -0.005 0.000 0.180 352 M C 1.105 177.321 176.300 -0.140 0.000 1.844 352 M CA 0.380 55.535 55.300 -0.242 0.000 0.975 352 M CB -0.425 31.971 32.600 -0.338 0.000 1.511 352 M HN -0.094 nan 8.290 nan 0.000 0.607 353 Y N 1.715 121.907 120.300 -0.181 0.000 2.081 353 Y HA -0.206 4.340 4.550 -0.005 0.000 0.280 353 Y C 2.519 178.273 175.900 -0.244 0.000 1.163 353 Y CA 2.073 60.079 58.100 -0.157 0.000 1.135 353 Y CB -1.485 36.960 38.460 -0.026 0.000 0.970 353 Y HN 0.332 nan 8.280 nan 0.000 0.498 354 K N 0.271 120.432 120.400 -0.398 0.000 1.991 354 K HA -0.165 4.152 4.320 -0.005 0.000 0.212 354 K C -0.612 175.912 176.600 -0.125 0.000 1.049 354 K CA 1.956 57.970 56.287 -0.455 0.000 0.932 354 K CB -1.179 30.812 32.500 -0.848 0.000 0.717 354 K HN 0.205 nan 8.250 nan 0.000 0.441 355 P HA -0.151 nan 4.420 nan 0.000 0.217 355 P C 1.355 178.698 177.300 0.072 0.000 1.150 355 P CA 1.496 64.602 63.100 0.011 0.000 0.832 355 P CB 0.066 31.735 31.700 -0.052 0.000 0.787 356 L N -1.783 119.470 121.223 0.049 0.000 2.357 356 L HA 0.066 4.403 4.340 -0.005 0.000 0.211 356 L C 2.666 179.638 176.870 0.170 0.000 1.075 356 L CA 0.694 55.591 54.840 0.094 0.000 0.830 356 L CB -0.455 41.624 42.059 0.034 0.000 0.996 356 L HN 0.024 nan 8.230 nan 0.000 0.467 357 C N -0.646 118.743 119.300 0.148 0.000 2.664 357 C HA 0.085 4.541 4.460 -0.005 0.000 0.285 357 C C 2.533 177.680 174.990 0.263 0.000 1.386 357 C CA -0.306 58.837 59.018 0.207 0.000 1.753 357 C CB -0.527 27.273 27.740 0.100 0.000 2.115 357 C HN 0.308 nan 8.230 nan 0.000 0.577 358 L N 0.284 121.595 121.223 0.146 0.000 2.046 358 L HA -0.089 4.248 4.340 -0.005 0.000 0.208 358 L C 0.769 177.659 176.870 0.034 0.000 1.077 358 L CA 1.407 56.291 54.840 0.074 0.000 0.747 358 L CB -0.823 41.197 42.059 -0.064 0.000 0.896 358 L HN 0.535 nan 8.230 nan 0.000 0.432 359 H N -0.966 118.192 119.070 0.147 0.000 2.457 359 H HA 0.437 4.990 4.556 -0.005 0.000 0.335 359 H C 0.687 176.114 175.328 0.164 0.000 1.115 359 H CA 0.405 56.534 56.048 0.134 0.000 1.219 359 H CB 1.724 31.527 29.762 0.068 0.000 1.471 359 H HN 0.217 nan 8.280 nan 0.000 0.491 360 G N 3.014 112.004 108.800 0.318 0.000 4.240 360 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.254 360 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.254 360 G C 1.005 176.095 174.900 0.317 0.000 1.712 360 G CA 0.408 45.671 45.100 0.272 0.000 1.374 360 G HN 0.513 nan 8.290 nan 0.000 0.631 361 F N 2.638 122.723 119.950 0.226 0.000 2.031 361 F HA 0.056 4.580 4.527 -0.005 0.000 0.295 361 F C 2.528 178.514 175.800 0.310 0.000 1.133 361 F CA 2.764 60.917 58.000 0.256 0.000 1.188 361 F CB -0.446 38.677 39.000 0.205 0.000 0.974 361 F HN 0.326 nan 8.300 nan 0.000 0.473 362 N N 0.088 119.063 118.700 0.460 0.000 2.381 362 N HA -0.155 4.582 4.740 -0.005 0.000 0.182 362 N C 1.171 176.804 175.510 0.205 0.000 1.025 362 N CA 1.067 54.322 53.050 0.342 0.000 0.888 362 N CB -0.235 38.486 38.487 0.390 0.000 0.965 362 N HN 0.250 nan 8.380 nan 0.000 0.438 363 D N -0.379 120.152 120.400 0.217 0.000 2.218 363 D HA -0.053 4.584 4.640 -0.005 0.000 0.204 363 D C 1.646 178.023 176.300 0.129 0.000 0.976 363 D CA 0.803 54.896 54.000 0.154 0.000 0.853 363 D CB -0.145 40.824 40.800 0.281 0.000 0.939 363 D HN 0.130 nan 8.370 nan 0.000 0.481 364 S N 0.501 116.285 115.700 0.141 0.000 2.383 364 S HA -0.118 4.348 4.470 -0.005 0.000 0.227 364 S C 1.408 175.992 174.600 -0.026 0.000 1.026 364 S CA 0.822 59.064 58.200 0.070 0.000 0.981 364 S CB -0.035 63.112 63.200 -0.088 0.000 0.818 364 S HN 0.264 nan 8.310 nan 0.000 0.472 365 D N 1.476 121.852 120.400 -0.040 0.000 2.144 365 D HA -0.023 4.613 4.640 -0.005 0.000 0.200 365 D C 1.929 178.134 176.300 -0.159 0.000 0.978 365 D CA 0.419 54.364 54.000 -0.093 0.000 0.833 365 D CB -0.370 40.420 40.800 -0.017 0.000 0.961 365 D HN 0.240 nan 8.370 nan 0.000 0.470 366 L N 0.092 121.187 121.223 -0.214 0.000 1.990 366 L HA -0.258 4.079 4.340 -0.005 0.000 0.213 366 L C 2.206 178.878 176.870 -0.330 0.000 1.072 366 L CA 1.668 56.291 54.840 -0.360 0.000 0.755 366 L CB -0.364 41.392 42.059 -0.505 0.000 0.889 366 L HN 0.118 nan 8.230 nan 0.000 0.432 367 Y N -0.801 119.488 120.300 -0.018 0.000 2.395 367 Y HA -0.063 4.484 4.550 -0.005 0.000 0.293 367 Y C 2.547 178.423 175.900 -0.041 0.000 1.123 367 Y CA 0.641 58.733 58.100 -0.014 0.000 1.227 367 Y CB -0.411 38.042 38.460 -0.011 0.000 1.012 367 Y HN 0.265 nan 8.280 nan 0.000 0.552 368 A N 0.710 123.555 122.820 0.041 0.000 1.930 368 A HA -0.168 4.149 4.320 -0.005 0.000 0.217 368 A C 2.161 179.708 177.584 -0.061 0.000 1.175 368 A CA 1.353 53.373 52.037 -0.027 0.000 0.627 368 A CB -0.436 18.512 19.000 -0.087 0.000 0.815 368 A HN 0.390 nan 8.150 nan 0.000 0.443 369 R N -0.401 120.042 120.500 -0.096 0.000 2.066 369 R HA -0.102 4.235 4.340 -0.005 0.000 0.232 369 R C 2.186 178.464 176.300 -0.037 0.000 1.131 369 R CA 1.499 57.531 56.100 -0.115 0.000 0.955 369 R CB -0.346 29.867 30.300 -0.145 0.000 0.851 369 R HN 0.642 nan 8.270 nan 0.000 0.432 370 E N 0.553 120.762 120.200 0.014 0.000 2.085 370 E HA -0.192 4.155 4.350 -0.005 0.000 0.194 370 E C 2.012 178.651 176.600 0.065 0.000 0.994 370 E CA 1.181 57.625 56.400 0.072 0.000 0.801 370 E CB -0.105 29.668 29.700 0.122 0.000 0.743 370 E HN 0.380 nan 8.360 nan 0.000 0.453 371 A N 0.787 123.637 122.820 0.052 0.000 2.076 371 A HA -0.183 4.134 4.320 -0.005 0.000 0.220 371 A C 2.006 179.612 177.584 0.035 0.000 1.160 371 A CA 1.365 53.424 52.037 0.036 0.000 0.653 371 A CB -0.402 18.608 19.000 0.017 0.000 0.801 371 A HN 0.307 nan 8.150 nan 0.000 0.455 372 M N -1.449 118.175 119.600 0.041 0.000 2.501 372 M HA -0.025 4.452 4.480 -0.005 0.000 0.261 372 M C 1.654 178.077 176.300 0.205 0.000 1.129 372 M CA 0.529 55.888 55.300 0.100 0.000 1.126 372 M CB 0.028 32.653 32.600 0.042 0.000 1.359 372 M HN 0.323 nan 8.290 nan 0.000 0.471 373 Q N 0.916 120.796 119.800 0.132 0.000 2.112 373 Q HA -0.206 4.131 4.340 -0.005 0.000 0.206 373 Q C 1.357 177.489 176.000 0.219 0.000 0.987 373 Q CA 2.039 57.939 55.803 0.162 0.000 0.858 373 Q CB -0.974 27.831 28.738 0.113 0.000 0.905 373 Q HN 0.717 nan 8.270 nan 0.000 0.420 374 N N -0.151 118.654 118.700 0.175 0.000 2.205 374 N HA -0.152 4.585 4.740 -0.005 0.000 0.186 374 N C 1.493 177.118 175.510 0.190 0.000 1.015 374 N CA 0.594 53.744 53.050 0.166 0.000 0.862 374 N CB -0.186 38.370 38.487 0.115 0.000 0.986 374 N HN 0.089 nan 8.380 nan 0.000 0.429 375 F N 0.214 120.151 119.950 -0.022 0.000 2.234 375 F HA -0.082 4.442 4.527 -0.005 0.000 0.299 375 F C 1.080 176.661 175.800 -0.365 0.000 1.087 375 F CA 1.135 59.007 58.000 -0.214 0.000 1.340 375 F CB -0.099 38.703 39.000 -0.331 0.000 1.031 375 F HN 0.066 nan 8.300 nan 0.000 0.500 376 Y N -2.931 117.274 120.300 -0.159 0.000 2.524 376 Y HA -0.008 4.539 4.550 -0.005 0.000 0.270 376 Y C 2.134 177.996 175.900 -0.063 0.000 1.094 376 Y CA 0.627 58.505 58.100 -0.371 0.000 1.276 376 Y CB -0.982 37.122 38.460 -0.593 0.000 1.130 376 Y HN 0.062 nan 8.280 nan 0.000 0.536 377 Y N 2.183 122.556 120.300 0.121 0.000 2.081 377 Y HA -0.328 4.219 4.550 -0.005 0.000 0.280 377 Y C 1.961 177.931 175.900 0.116 0.000 1.163 377 Y CA 2.017 60.195 58.100 0.130 0.000 1.135 377 Y CB -0.150 38.361 38.460 0.085 0.000 0.970 377 Y HN 0.292 nan 8.280 nan 0.000 0.498 378 D N -1.219 119.148 120.400 -0.054 0.000 2.352 378 D HA 0.103 4.739 4.640 -0.005 0.000 0.232 378 D C 1.654 177.905 176.300 -0.081 0.000 1.055 378 D CA 0.907 54.841 54.000 -0.111 0.000 0.891 378 D CB -0.242 40.561 40.800 0.004 0.000 0.897 378 D HN 0.544 nan 8.370 nan 0.000 0.529 379 G N -0.631 108.158 108.800 -0.019 0.000 2.234 379 G HA2 -0.383 3.574 3.960 -0.005 0.000 0.235 379 G HA3 -0.383 3.574 3.960 -0.005 0.000 0.235 379 G C 1.322 176.199 174.900 -0.039 0.000 0.997 379 G CA 0.504 45.667 45.100 0.104 0.000 0.623 379 G HN 0.352 nan 8.290 nan 0.000 0.514 380 T N 0.980 115.398 114.554 -0.227 0.000 2.624 380 T HA -0.070 4.277 4.350 -0.005 0.000 0.268 380 T C 2.534 176.765 174.700 -0.782 0.000 1.041 380 T CA 2.639 64.494 62.100 -0.408 0.000 1.159 380 T CB -0.861 67.757 68.868 -0.415 0.000 0.863 380 T HN 1.140 nan 8.240 nan 0.000 0.434 381 G N -0.173 107.766 108.800 -1.435 0.000 2.450 381 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.220 381 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.220 381 G C 1.207 175.559 174.900 -0.914 0.000 1.130 381 G CA 0.440 44.263 45.100 -2.129 0.000 0.760 381 G HN 0.625 nan 8.290 nan 0.000 0.557 382 W N 0.639 121.823 121.300 -0.193 0.000 2.468 382 W HA 0.111 4.768 4.660 -0.004 0.000 0.262 382 W C 1.719 178.278 176.519 0.068 0.000 1.241 382 W CA 0.547 57.962 57.345 0.116 0.000 1.232 382 W CB 0.293 29.830 29.460 0.129 0.000 1.124 382 W HN 0.153 nan 8.180 nan 0.000 0.597 383 D N -1.596 118.861 120.400 0.095 0.000 2.597 383 D HA -0.061 4.576 4.640 -0.005 0.000 0.261 383 D C 1.256 177.565 176.300 0.015 0.000 1.023 383 D CA 0.886 54.929 54.000 0.072 0.000 0.927 383 D CB -0.531 40.288 40.800 0.031 0.000 1.168 383 D HN -0.059 nan 8.370 nan 0.000 0.491 384 D N 1.323 121.664 120.400 -0.098 0.000 2.348 384 D HA -0.018 4.619 4.640 -0.005 0.000 0.211 384 D C 0.472 176.836 176.300 0.107 0.000 0.998 384 D CA 0.170 54.157 54.000 -0.021 0.000 0.873 384 D CB -0.066 40.709 40.800 -0.041 0.000 0.925 384 D HN 0.473 nan 8.370 nan 0.000 0.524 385 E N 0.930 121.180 120.200 0.082 0.000 2.437 385 E HA -0.028 4.319 4.350 -0.005 0.000 0.263 385 E C -0.340 176.357 176.600 0.161 0.000 1.030 385 E CA 0.215 56.759 56.400 0.241 0.000 0.934 385 E CB 0.394 30.236 29.700 0.236 0.000 0.943 385 E HN 0.073 nan 8.360 nan 0.000 0.444 386 Q N 3.289 123.166 119.800 0.129 0.000 2.571 386 Q HA 0.290 4.626 4.340 -0.005 0.000 0.243 386 Q C -0.485 175.566 176.000 0.085 0.000 1.055 386 Q CA -0.341 55.517 55.803 0.092 0.000 0.815 386 Q CB 0.919 29.693 28.738 0.060 0.000 1.151 386 Q HN 0.501 nan 8.270 nan 0.000 0.519 387 L N 1.653 122.939 121.223 0.106 0.000 2.464 387 L HA 0.383 4.720 4.340 -0.005 0.000 0.264 387 L C 0.680 177.600 176.870 0.083 0.000 1.199 387 L CA -0.404 54.496 54.840 0.100 0.000 0.818 387 L CB 0.262 42.398 42.059 0.127 0.000 1.102 387 L HN 0.265 nan 8.230 nan 0.000 0.473 388 V N -1.259 118.701 119.914 0.077 0.000 3.165 388 V HA 0.623 4.740 4.120 -0.005 0.000 0.307 388 V C 0.938 177.078 176.094 0.077 0.000 1.281 388 V CA -0.082 62.258 62.300 0.067 0.000 1.056 388 V CB 0.848 32.703 31.823 0.054 0.000 1.178 388 V HN 0.799 nan 8.190 nan 0.000 0.475 389 A N 0.517 123.375 122.820 0.065 0.000 1.873 389 A HA -0.177 4.140 4.320 -0.005 0.000 0.218 389 A C 2.162 179.804 177.584 0.097 0.000 1.193 389 A CA 3.418 55.491 52.037 0.061 0.000 0.629 389 A CB -1.707 17.314 19.000 0.035 0.000 0.826 389 A HN 1.598 nan 8.150 nan 0.000 0.447 390 T N -2.425 112.204 114.554 0.126 0.000 3.025 390 T HA -0.095 4.251 4.350 -0.005 0.000 0.270 390 T C 0.768 175.597 174.700 0.216 0.000 1.126 390 T CA 1.346 63.572 62.100 0.211 0.000 1.105 390 T CB -0.379 68.602 68.868 0.189 0.000 0.884 390 T HN 0.413 nan 8.240 nan 0.000 0.522 391 D N 0.541 121.034 120.400 0.155 0.000 2.324 391 D HA 0.144 4.780 4.640 -0.005 0.000 0.235 391 D C 1.529 177.937 176.300 0.179 0.000 1.095 391 D CA -0.080 54.008 54.000 0.145 0.000 0.871 391 D CB -0.041 40.825 40.800 0.111 0.000 0.906 391 D HN 0.375 nan 8.370 nan 0.000 0.522 392 I N 0.476 121.169 120.570 0.206 0.000 2.454 392 I HA -0.228 3.938 4.170 -0.005 0.000 0.254 392 I C 1.866 178.145 176.117 0.269 0.000 1.156 392 I CA 1.166 62.590 61.300 0.207 0.000 1.433 392 I CB -0.055 38.050 38.000 0.176 0.000 1.082 392 I HN -0.206 nan 8.210 nan 0.000 0.432 393 S N 1.917 117.818 115.700 0.336 0.000 2.335 393 S HA -0.046 4.421 4.470 -0.005 0.000 0.216 393 S C -0.355 174.519 174.600 0.457 0.000 1.032 393 S CA 1.803 60.243 58.200 0.401 0.000 1.000 393 S CB -1.505 61.939 63.200 0.408 0.000 0.928 393 S HN 0.439 nan 8.310 nan 0.000 0.434 394 P HA -0.060 nan 4.420 nan 0.000 0.215 394 P C 1.430 178.855 177.300 0.208 0.000 1.153 394 P CA 1.107 64.423 63.100 0.360 0.000 0.853 394 P CB -0.233 31.522 31.700 0.092 0.000 0.788 395 I N -0.125 120.524 120.570 0.131 0.000 2.163 395 I HA -0.234 3.933 4.170 -0.005 0.000 0.243 395 I C 2.385 178.563 176.117 0.102 0.000 1.085 395 I CA 1.948 63.296 61.300 0.079 0.000 1.347 395 I CB -1.231 36.876 38.000 0.178 0.000 1.044 395 I HN 0.013 nan 8.210 nan 0.000 0.408 396 T N 0.421 115.078 114.554 0.171 0.000 2.746 396 T HA -0.239 4.108 4.350 -0.005 0.000 0.267 396 T C 1.528 176.312 174.700 0.141 0.000 1.039 396 T CA 1.499 63.697 62.100 0.163 0.000 1.142 396 T CB -0.415 68.567 68.868 0.190 0.000 0.866 396 T HN 0.591 nan 8.240 nan 0.000 0.444 397 W N 2.572 123.868 121.300 -0.008 0.000 2.358 397 W HA -0.148 4.509 4.660 -0.005 0.000 0.303 397 W C 1.951 178.395 176.519 -0.124 0.000 1.208 397 W CA 0.890 58.194 57.345 -0.068 0.000 1.274 397 W CB -0.308 29.112 29.460 -0.067 0.000 1.138 397 W HN 0.196 nan 8.180 nan 0.000 0.515 398 R N 0.507 120.612 120.500 -0.659 0.000 2.096 398 R HA -0.127 4.209 4.340 -0.005 0.000 0.235 398 R C 2.362 178.405 176.300 -0.428 0.000 1.127 398 R CA 1.711 57.172 56.100 -1.066 0.000 0.968 398 R CB -0.338 29.227 30.300 -1.226 0.000 0.861 398 R HN 0.188 nan 8.270 nan 0.000 0.440 399 K N 0.703 121.017 120.400 -0.142 0.000 2.025 399 K HA -0.124 4.193 4.320 -0.005 0.000 0.207 399 K C 2.168 178.754 176.600 -0.024 0.000 1.049 399 K CA 1.381 57.676 56.287 0.013 0.000 0.933 399 K CB -0.284 32.270 32.500 0.090 0.000 0.714 399 K HN 0.112 nan 8.250 nan 0.000 0.438 400 L N -0.575 120.638 121.223 -0.017 0.000 2.093 400 L HA 0.036 4.373 4.340 -0.005 0.000 0.208 400 L C 2.272 179.142 176.870 0.000 0.000 1.085 400 L CA 1.775 56.677 54.840 0.103 0.000 0.755 400 L CB -0.882 41.275 42.059 0.163 0.000 0.904 400 L HN -0.027 nan 8.230 nan 0.000 0.435 401 A N -0.091 122.538 122.820 -0.318 0.000 1.902 401 A HA -0.133 4.183 4.320 -0.005 0.000 0.217 401 A C 2.424 179.836 177.584 -0.288 0.000 1.181 401 A CA 1.914 53.678 52.037 -0.456 0.000 0.623 401 A CB -1.037 17.492 19.000 -0.785 0.000 0.818 401 A HN 0.559 nan 8.150 nan 0.000 0.443 402 S N -0.373 115.261 115.700 -0.110 0.000 2.368 402 S HA -0.149 4.318 4.470 -0.005 0.000 0.225 402 S C 2.075 176.609 174.600 -0.110 0.000 1.030 402 S CA 1.429 59.622 58.200 -0.011 0.000 0.999 402 S CB -0.280 62.957 63.200 0.061 0.000 0.844 402 S HN 0.628 nan 8.310 nan 0.000 0.459 403 R N -0.724 119.676 120.500 -0.166 0.000 2.093 403 R HA 0.005 4.342 4.340 -0.005 0.000 0.224 403 R C 1.311 177.248 176.300 -0.605 0.000 1.101 403 R CA 1.050 56.921 56.100 -0.382 0.000 0.979 403 R CB -0.175 29.863 30.300 -0.437 0.000 0.877 403 R HN 0.467 nan 8.270 nan 0.000 0.441 404 W N 1.711 122.957 121.300 -0.091 0.000 3.127 404 W HA 0.112 4.768 4.660 -0.006 0.000 0.344 404 W C 0.087 176.561 176.519 -0.074 0.000 1.151 404 W CA -0.925 56.383 57.345 -0.061 0.000 1.765 404 W CB -0.105 29.338 29.460 -0.029 0.000 1.085 404 W HN 0.079 nan 8.180 nan 0.000 0.596 405 N N 0.854 119.500 118.700 -0.090 0.000 2.441 405 N HA 0.012 4.749 4.740 -0.005 0.000 0.251 405 N C 0.623 176.201 175.510 0.114 0.000 1.242 405 N CA 0.042 53.008 53.050 -0.140 0.000 0.898 405 N CB 0.547 38.498 38.487 -0.892 0.000 1.100 405 N HN 0.054 nan 8.380 nan 0.000 0.443 406 R N 0.676 121.338 120.500 0.271 0.000 2.391 406 R HA 0.272 4.609 4.340 -0.005 0.000 0.249 406 R C 0.068 176.455 176.300 0.145 0.000 0.957 406 R CA 0.007 56.169 56.100 0.103 0.000 1.093 406 R CB -0.269 29.949 30.300 -0.136 0.000 1.156 406 R HN 0.819 nan 8.270 nan 0.000 0.526 407 G N 0.658 109.582 108.800 0.207 0.000 2.337 407 G HA2 0.096 4.053 3.960 -0.005 0.000 0.310 407 G HA3 0.096 4.053 3.960 -0.005 0.000 0.310 407 G C -1.405 173.686 174.900 0.317 0.000 1.534 407 G CA -1.013 44.212 45.100 0.209 0.000 0.982 407 G HN 0.038 nan 8.290 nan 0.000 0.672 408 I N 1.588 122.304 120.570 0.244 0.000 2.362 408 I HA 0.552 4.718 4.170 -0.005 0.000 0.289 408 I C 0.986 177.183 176.117 0.133 0.000 0.994 408 I CA -0.800 60.643 61.300 0.239 0.000 1.158 408 I CB 1.753 39.868 38.000 0.191 0.000 1.315 408 I HN 0.865 nan 8.210 nan 0.000 0.451 409 A N 6.666 129.554 122.820 0.114 0.000 2.511 409 A HA 0.246 4.563 4.320 -0.005 0.000 0.242 409 A C 0.061 177.653 177.584 0.013 0.000 1.069 409 A CA 0.047 52.122 52.037 0.063 0.000 0.763 409 A CB 0.126 19.172 19.000 0.078 0.000 1.001 409 A HN 0.705 nan 8.150 nan 0.000 0.498 410 K N 2.106 122.453 120.400 -0.088 0.000 2.098 410 K HA 0.424 4.741 4.320 -0.005 0.000 0.257 410 K C -2.516 173.756 176.600 -0.546 0.000 0.999 410 K CA -1.425 54.736 56.287 -0.209 0.000 0.924 410 K CB 0.346 32.753 32.500 -0.155 0.000 1.028 410 K HN 0.429 nan 8.250 nan 0.000 0.466 411 P HA -0.006 nan 4.420 nan 0.000 0.267 411 P C -0.443 176.176 177.300 -1.136 0.000 1.200 411 P CA -0.122 62.037 63.100 -1.568 0.000 0.772 411 P CB 0.563 31.811 31.700 -0.753 0.000 0.855 412 G N 3.090 110.981 108.800 -1.515 0.000 2.432 412 G HA2 0.292 4.248 3.960 -0.005 0.000 0.239 412 G HA3 0.292 4.248 3.960 -0.005 0.000 0.239 412 G C -0.387 174.326 174.900 -0.312 0.000 1.291 412 G CA -0.326 44.411 45.100 -0.604 0.000 0.863 412 G HN 0.319 nan 8.290 nan 0.000 0.560 413 R N 0.796 121.191 120.500 -0.175 0.000 2.538 413 R HA 0.493 4.830 4.340 -0.005 0.000 0.292 413 R C 0.546 176.815 176.300 -0.051 0.000 1.008 413 R CA -0.360 55.682 56.100 -0.097 0.000 0.896 413 R CB 1.397 31.639 30.300 -0.097 0.000 1.187 413 R HN 1.374 nan 8.270 nan 0.000 0.440 414 G N 0.796 109.583 108.800 -0.022 0.000 2.179 414 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.257 414 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.257 414 G C 0.042 174.942 174.900 0.001 0.000 1.010 414 G CA 0.717 45.812 45.100 -0.008 0.000 0.736 414 G HN 0.648 nan 8.290 nan 0.000 0.513 415 V N -4.141 115.778 119.914 0.009 0.000 3.141 415 V HA 0.968 5.085 4.120 -0.005 0.000 0.312 415 V C 0.574 176.698 176.094 0.051 0.000 1.157 415 V CA -0.842 61.473 62.300 0.024 0.000 1.041 415 V CB 1.434 33.266 31.823 0.015 0.000 1.071 415 V HN 1.801 nan 8.190 nan 0.000 0.441 416 A N 0.637 123.490 122.820 0.055 0.000 2.520 416 A HA 0.563 4.880 4.320 -0.005 0.000 0.245 416 A C 1.503 179.148 177.584 0.103 0.000 1.072 416 A CA 0.802 52.878 52.037 0.065 0.000 0.761 416 A CB -0.633 18.396 19.000 0.049 0.000 1.004 416 A HN 2.874 nan 8.150 nan 0.000 0.499 417 G N 0.795 109.663 108.800 0.113 0.000 2.213 417 G HA2 -0.032 3.925 3.960 -0.005 0.000 0.236 417 G HA3 -0.032 3.925 3.960 -0.005 0.000 0.236 417 G C 1.209 176.277 174.900 0.281 0.000 0.991 417 G CA 0.998 46.203 45.100 0.175 0.000 0.629 417 G HN 1.928 nan 8.290 nan 0.000 0.517 418 A N -0.663 122.276 122.820 0.199 0.000 1.969 418 A HA 0.512 4.829 4.320 -0.005 0.000 0.218 418 A C 1.183 178.868 177.584 0.168 0.000 1.169 418 A CA 1.993 54.130 52.037 0.168 0.000 0.635 418 A CB 0.098 19.132 19.000 0.057 0.000 0.810 418 A HN 1.167 nan 8.150 nan 0.000 0.445 419 V N 0.038 120.030 119.914 0.128 0.000 2.487 419 V HA 0.217 4.333 4.120 -0.005 0.000 0.298 419 V C 0.365 176.510 176.094 0.086 0.000 1.028 419 V CA -0.689 61.675 62.300 0.108 0.000 0.860 419 V CB 1.762 33.635 31.823 0.083 0.000 0.991 419 V HN 0.415 nan 8.190 nan 0.000 0.427 420 K N 1.694 122.140 120.400 0.078 0.000 2.361 420 K HA 0.049 4.366 4.320 -0.005 0.000 0.196 420 K C 0.197 176.770 176.600 -0.045 0.000 1.039 420 K CA 0.709 57.007 56.287 0.018 0.000 1.001 420 K CB 0.231 32.741 32.500 0.017 0.000 0.795 420 K HN 0.854 nan 8.250 nan 0.000 0.495 421 D N 1.002 121.414 120.400 0.020 0.000 2.892 421 D HA -0.024 4.613 4.640 -0.005 0.000 0.291 421 D C 0.111 176.517 176.300 0.177 0.000 1.341 421 D CA -0.395 53.636 54.000 0.052 0.000 0.844 421 D CB -0.228 40.709 40.800 0.228 0.000 1.093 421 D HN -0.060 nan 8.370 nan 0.000 0.480 422 T N -2.692 111.910 114.554 0.081 0.000 2.860 422 T HA 0.186 4.533 4.350 -0.005 0.000 0.299 422 T C 1.581 176.413 174.700 0.220 0.000 1.045 422 T CA 0.047 62.225 62.100 0.131 0.000 1.071 422 T CB 1.512 70.424 68.868 0.075 0.000 0.985 422 T HN 0.078 nan 8.240 nan 0.000 0.537 423 S N 1.595 117.423 115.700 0.212 0.000 2.423 423 S HA -0.065 4.402 4.470 -0.005 0.000 0.231 423 S C 1.981 176.686 174.600 0.176 0.000 1.014 423 S CA 0.465 58.806 58.200 0.235 0.000 0.965 423 S CB -0.827 62.453 63.200 0.134 0.000 0.785 423 S HN 0.653 nan 8.310 nan 0.000 0.495 424 L N 0.491 121.779 121.223 0.108 0.000 2.056 424 L HA 0.052 4.388 4.340 -0.005 0.000 0.207 424 L C 2.533 179.428 176.870 0.041 0.000 1.078 424 L CA 1.231 56.112 54.840 0.068 0.000 0.749 424 L CB -0.414 41.676 42.059 0.051 0.000 0.901 424 L HN 0.314 nan 8.230 nan 0.000 0.433 425 I N -1.317 119.252 120.570 -0.002 0.000 2.315 425 I HA -0.291 3.876 4.170 -0.005 0.000 0.248 425 I C 2.178 178.208 176.117 -0.145 0.000 1.117 425 I CA 1.377 62.615 61.300 -0.103 0.000 1.404 425 I CB -0.152 37.727 38.000 -0.202 0.000 1.071 425 I HN 0.096 nan 8.210 nan 0.000 0.419 426 F N 1.006 120.966 119.950 0.017 0.000 2.186 426 F HA -0.199 4.325 4.527 -0.005 0.000 0.299 426 F C 2.586 178.391 175.800 0.008 0.000 1.090 426 F CA 1.338 59.344 58.000 0.011 0.000 1.307 426 F CB -0.221 38.785 39.000 0.011 0.000 1.019 426 F HN -0.062 nan 8.300 nan 0.000 0.489 427 K N 0.584 121.088 120.400 0.172 0.000 2.002 427 K HA -0.231 4.086 4.320 -0.005 0.000 0.209 427 K C 1.944 178.580 176.600 0.060 0.000 1.048 427 K CA 1.748 58.096 56.287 0.100 0.000 0.930 427 K CB -0.262 32.283 32.500 0.074 0.000 0.714 427 K HN 0.303 nan 8.250 nan 0.000 0.438 428 Q N -0.177 119.645 119.800 0.036 0.000 2.096 428 Q HA -0.130 4.207 4.340 -0.005 0.000 0.204 428 Q C 2.045 178.051 176.000 0.010 0.000 0.982 428 Q CA 2.228 58.039 55.803 0.014 0.000 0.850 428 Q CB -0.138 28.600 28.738 0.000 0.000 0.901 428 Q HN 0.400 nan 8.270 nan 0.000 0.422 429 T N 0.809 115.365 114.554 0.004 0.000 2.821 429 T HA -0.124 4.223 4.350 -0.005 0.000 0.267 429 T C 1.928 176.646 174.700 0.031 0.000 1.046 429 T CA 1.134 63.234 62.100 0.000 0.000 1.139 429 T CB -0.270 68.583 68.868 -0.026 0.000 0.871 429 T HN 0.397 nan 8.240 nan 0.000 0.454 430 A N 1.954 124.812 122.820 0.063 0.000 1.933 430 A HA -0.128 4.189 4.320 -0.005 0.000 0.218 430 A C 1.926 179.528 177.584 0.030 0.000 1.175 430 A CA 1.541 53.612 52.037 0.057 0.000 0.628 430 A CB -0.521 18.521 19.000 0.070 0.000 0.814 430 A HN 0.319 nan 8.150 nan 0.000 0.444 431 D N -1.314 119.100 120.400 0.024 0.000 2.371 431 D HA 0.236 4.873 4.640 -0.005 0.000 0.221 431 D C 1.365 177.669 176.300 0.006 0.000 0.986 431 D CA 1.221 55.229 54.000 0.013 0.000 0.899 431 D CB -0.039 40.768 40.800 0.011 0.000 0.902 431 D HN 0.635 nan 8.370 nan 0.000 0.530 432 G N 0.566 109.369 108.800 0.005 0.000 2.144 432 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.218 432 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.218 432 G C 0.119 175.016 174.900 -0.004 0.000 0.988 432 G CA -0.349 44.749 45.100 -0.003 0.000 0.659 432 G HN 0.312 nan 8.290 nan 0.000 0.522 433 K N 1.077 121.477 120.400 -0.000 0.000 2.248 433 K HA 0.511 4.828 4.320 -0.005 0.000 0.281 433 K C 0.898 177.501 176.600 0.005 0.000 1.054 433 K CA -0.575 55.716 56.287 0.007 0.000 0.903 433 K CB 1.113 33.619 32.500 0.009 0.000 1.077 433 K HN 0.293 nan 8.250 nan 0.000 0.474 434 R N 2.309 122.824 120.500 0.023 0.000 2.583 434 R HA 0.217 4.554 4.340 -0.005 0.000 0.268 434 R C -2.112 174.260 176.300 0.120 0.000 1.101 434 R CA -1.719 54.404 56.100 0.039 0.000 1.180 434 R CB -0.225 30.115 30.300 0.066 0.000 1.128 434 R HN 0.379 nan 8.270 nan 0.000 0.568 435 P HA 0.061 nan 4.420 nan 0.000 0.266 435 P C -0.457 176.953 177.300 0.184 0.000 1.195 435 P CA 0.161 63.369 63.100 0.180 0.000 0.768 435 P CB 0.831 32.671 31.700 0.235 0.000 0.838 436 G N 0.126 108.984 108.800 0.096 0.000 3.243 436 G HA2 0.366 4.323 3.960 -0.005 0.000 0.248 436 G HA3 0.366 4.323 3.960 -0.005 0.000 0.248 436 G C -1.136 173.836 174.900 0.120 0.000 1.267 436 G CA -0.106 45.046 45.100 0.088 0.000 0.906 436 G HN 0.464 nan 8.290 nan 0.000 0.592 437 Y N -0.419 119.863 120.300 -0.030 0.000 3.012 437 Y HA 0.454 5.000 4.550 -0.005 0.000 0.236 437 Y C 0.685 176.575 175.900 -0.017 0.000 1.017 437 Y CA 0.202 58.282 58.100 -0.034 0.000 1.364 437 Y CB 0.350 38.786 38.460 -0.039 0.000 1.491 437 Y HN 0.234 nan 8.280 nan 0.000 0.435 438 K N 2.272 122.602 120.400 -0.117 0.000 2.297 438 K HA 0.396 4.713 4.320 -0.005 0.000 0.286 438 K C -0.656 175.876 176.600 -0.113 0.000 1.053 438 K CA -0.438 55.724 56.287 -0.208 0.000 0.940 438 K CB 1.760 34.226 32.500 -0.056 0.000 1.019 438 K HN -0.032 nan 8.250 nan 0.000 0.475 439 V N 3.275 123.110 119.914 -0.132 0.000 2.599 439 V HA -0.053 4.064 4.120 -0.005 0.000 0.300 439 V C 0.707 176.767 176.094 -0.056 0.000 1.034 439 V CA 0.168 62.423 62.300 -0.076 0.000 1.115 439 V CB 0.529 32.312 31.823 -0.067 0.000 0.934 439 V HN 0.736 nan 8.190 nan 0.000 0.485 440 E N 3.808 123.982 120.200 -0.044 0.000 2.289 440 E HA 0.234 4.580 4.350 -0.005 0.000 0.278 440 E C -0.214 176.345 176.600 -0.068 0.000 1.032 440 E CA -0.307 56.065 56.400 -0.046 0.000 0.854 440 E CB 0.790 30.469 29.700 -0.036 0.000 1.046 440 E HN 0.687 nan 8.360 nan 0.000 0.409 441 Q N 2.544 122.296 119.800 -0.079 0.000 2.166 441 Q HA 0.527 4.864 4.340 -0.005 0.000 0.226 441 Q C 0.074 175.987 176.000 -0.145 0.000 0.989 441 Q CA -0.697 55.035 55.803 -0.118 0.000 0.966 441 Q CB 1.166 29.842 28.738 -0.103 0.000 1.173 441 Q HN 0.554 nan 8.270 nan 0.000 0.509 442 I N 0.000 120.445 120.570 -0.209 0.000 2.984 442 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 442 I CA 0.000 61.167 61.300 -0.222 0.000 1.566 442 I CB 0.000 37.915 38.000 -0.142 0.000 1.214 442 I HN 0.000 nan 8.210 nan 0.000 0.494