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 1z02_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 0.000 176.132 176.117 0.026 0.000 1.063 16 I CA 0.000 61.318 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 2.743 118.459 115.700 0.027 0.000 2.565 17 S HA 0.244 4.712 4.470 -0.005 0.000 0.274 17 S C 0.575 175.190 174.600 0.026 0.000 1.309 17 S CA -0.222 57.992 58.200 0.023 0.000 1.043 17 S CB 0.981 64.193 63.200 0.021 0.000 0.939 17 S HN 0.571 nan 8.310 nan 0.000 0.504 18 D N 3.199 123.612 120.400 0.021 0.000 2.371 18 D HA 0.138 4.775 4.640 -0.005 0.000 0.221 18 D C 1.515 177.829 176.300 0.024 0.000 0.986 18 D CA 0.771 54.784 54.000 0.022 0.000 0.899 18 D CB -0.104 40.706 40.800 0.017 0.000 0.902 18 D HN 0.551 nan 8.370 nan 0.000 0.530 19 A N 0.761 123.596 122.820 0.024 0.000 2.218 19 A HA 0.002 4.319 4.320 -0.005 0.000 0.209 19 A C 1.100 178.704 177.584 0.033 0.000 1.168 19 A CA -0.219 51.833 52.037 0.025 0.000 0.804 19 A CB -0.334 18.678 19.000 0.021 0.000 0.834 19 A HN 0.228 nan 8.150 nan 0.000 0.482 20 R N -1.209 119.315 120.500 0.039 0.000 2.694 20 R HA 0.519 4.857 4.340 -0.005 0.000 0.268 20 R C 0.917 177.253 176.300 0.059 0.000 1.061 20 R CA 0.321 56.452 56.100 0.052 0.000 1.133 20 R CB 0.531 30.868 30.300 0.061 0.000 1.020 20 R HN -0.030 nan 8.270 nan 0.000 0.475 21 A N 2.601 125.464 122.820 0.071 0.000 1.968 21 A HA -0.186 4.131 4.320 -0.005 0.000 0.217 21 A C 0.886 178.530 177.584 0.100 0.000 1.169 21 A CA 1.243 53.328 52.037 0.080 0.000 0.638 21 A CB -0.894 18.159 19.000 0.089 0.000 0.812 21 A HN 0.961 nan 8.150 nan 0.000 0.446 22 N N 1.319 120.093 118.700 0.124 0.000 3.124 22 N HA 0.089 4.827 4.740 -0.005 0.000 0.284 22 N C -0.207 175.358 175.510 0.092 0.000 1.209 22 N CA -0.217 52.925 53.050 0.153 0.000 1.149 22 N CB -0.379 38.252 38.487 0.241 0.000 1.434 22 N HN 0.699 nan 8.380 nan 0.000 0.529 23 N N 0.044 118.778 118.700 0.055 0.000 2.347 23 N HA 0.129 4.866 4.740 -0.005 0.000 0.253 23 N C 1.075 176.583 175.510 -0.004 0.000 1.274 23 N CA -0.549 52.517 53.050 0.027 0.000 0.941 23 N CB 0.731 39.230 38.487 0.021 0.000 1.200 23 N HN 0.229 nan 8.380 nan 0.000 0.514 24 A N 0.675 123.488 122.820 -0.010 0.000 1.903 24 A HA -0.270 4.048 4.320 -0.005 0.000 0.219 24 A C 2.205 179.752 177.584 -0.062 0.000 1.191 24 A CA 1.544 53.562 52.037 -0.032 0.000 0.638 24 A CB -0.786 18.202 19.000 -0.019 0.000 0.823 24 A HN 0.783 nan 8.150 nan 0.000 0.451 25 K N -0.782 119.591 120.400 -0.046 0.000 2.026 25 K HA -0.131 4.186 4.320 -0.005 0.000 0.208 25 K C 2.103 178.648 176.600 -0.091 0.000 1.048 25 K CA 2.142 58.397 56.287 -0.054 0.000 0.929 25 K CB -0.876 31.608 32.500 -0.027 0.000 0.713 25 K HN 0.500 nan 8.250 nan 0.000 0.439 26 T N 1.957 116.462 114.554 -0.080 0.000 2.684 26 T HA -0.145 4.202 4.350 -0.005 0.000 0.267 26 T C 1.940 176.406 174.700 -0.390 0.000 1.036 26 T CA 1.473 63.509 62.100 -0.106 0.000 1.148 26 T CB -0.116 68.760 68.868 0.013 0.000 0.863 26 T HN 0.406 nan 8.240 nan 0.000 0.436 27 Q N 1.036 120.578 119.800 -0.430 0.000 2.170 27 Q HA -0.095 4.243 4.340 -0.005 0.000 0.203 27 Q C 2.676 178.289 176.000 -0.646 0.000 0.976 27 Q CA 1.609 56.935 55.803 -0.794 0.000 0.858 27 Q CB -0.328 28.244 28.738 -0.276 0.000 0.907 27 Q HN 0.664 nan 8.270 nan 0.000 0.433 28 S N 0.271 115.776 115.700 -0.326 0.000 2.447 28 S HA -0.138 4.329 4.470 -0.005 0.000 0.233 28 S C 1.693 176.183 174.600 -0.182 0.000 1.006 28 S CA 0.686 58.769 58.200 -0.195 0.000 0.957 28 S CB -0.051 63.082 63.200 -0.112 0.000 0.773 28 S HN 0.338 nan 8.310 nan 0.000 0.507 29 Q N 0.160 119.819 119.800 -0.234 0.000 2.435 29 Q HA 0.034 4.371 4.340 -0.005 0.000 0.207 29 Q C 0.055 176.041 176.000 -0.023 0.000 0.956 29 Q CA 0.694 56.431 55.803 -0.110 0.000 0.917 29 Q CB -0.055 28.650 28.738 -0.055 0.000 0.997 29 Q HN 1.062 nan 8.270 nan 0.000 0.497 30 Y N -3.040 117.262 120.300 0.003 0.000 2.672 30 Y HA 0.403 4.950 4.550 -0.005 0.000 0.272 30 Y C 1.191 177.113 175.900 0.038 0.000 1.055 30 Y CA -0.763 57.340 58.100 0.005 0.000 1.151 30 Y CB -0.436 37.995 38.460 -0.048 0.000 1.190 30 Y HN -0.172 nan 8.280 nan 0.000 0.574 31 Q N 2.413 122.265 119.800 0.087 0.000 2.084 31 Q HA 0.001 4.338 4.340 -0.005 0.000 0.202 31 Q C -0.973 175.078 176.000 0.085 0.000 0.978 31 Q CA 2.064 57.904 55.803 0.062 0.000 0.844 31 Q CB -1.023 27.717 28.738 0.003 0.000 0.898 31 Q HN 0.366 nan 8.270 nan 0.000 0.426 32 P HA -0.159 nan 4.420 nan 0.000 0.216 32 P C 0.583 177.997 177.300 0.190 0.000 1.150 32 P CA 1.144 64.329 63.100 0.141 0.000 0.837 32 P CB -0.249 31.541 31.700 0.150 0.000 0.786 33 Y N 1.131 121.482 120.300 0.085 0.000 2.145 33 Y HA -0.191 4.356 4.550 -0.005 0.000 0.286 33 Y C 2.008 177.728 175.900 -0.300 0.000 1.145 33 Y CA 1.734 59.829 58.100 -0.007 0.000 1.148 33 Y CB -0.370 38.051 38.460 -0.065 0.000 0.981 33 Y HN -0.192 nan 8.280 nan 0.000 0.507 34 K N -0.289 120.022 120.400 -0.149 0.000 2.147 34 K HA -0.174 4.143 4.320 -0.005 0.000 0.205 34 K C 1.189 177.528 176.600 -0.435 0.000 1.049 34 K CA 1.536 57.522 56.287 -0.501 0.000 0.936 34 K CB -0.151 32.226 32.500 -0.205 0.000 0.722 34 K HN 0.350 nan 8.250 nan 0.000 0.446 35 D N 0.177 120.453 120.400 -0.207 0.000 2.363 35 D HA -0.022 4.615 4.640 -0.005 0.000 0.220 35 D C 0.470 176.699 176.300 -0.119 0.000 0.994 35 D CA 0.422 54.347 54.000 -0.125 0.000 0.890 35 D CB 0.250 41.033 40.800 -0.028 0.000 0.906 35 D HN 0.121 nan 8.370 nan 0.000 0.530 36 A N 0.281 122.959 122.820 -0.236 0.000 3.163 36 A HA 0.551 4.869 4.320 -0.005 0.000 0.283 36 A C 1.774 179.267 177.584 -0.152 0.000 1.412 36 A CA 0.172 52.070 52.037 -0.231 0.000 1.053 36 A CB -0.255 18.419 19.000 -0.544 0.000 1.082 36 A HN 0.080 nan 8.150 nan 0.000 0.639 37 A N -0.330 122.430 122.820 -0.100 0.000 1.940 37 A HA -0.152 4.165 4.320 -0.005 0.000 0.219 37 A C 1.491 179.118 177.584 0.072 0.000 1.176 37 A CA 1.277 53.274 52.037 -0.067 0.000 0.631 37 A CB -0.628 18.312 19.000 -0.099 0.000 0.814 37 A HN 0.803 nan 8.150 nan 0.000 0.446 38 W N -0.598 120.731 121.300 0.049 0.000 3.180 38 W HA 0.396 5.054 4.660 -0.003 0.000 0.254 38 W C 1.284 177.750 176.519 -0.088 0.000 1.318 38 W CA 1.198 58.556 57.345 0.020 0.000 1.608 38 W CB -0.295 29.156 29.460 -0.014 0.000 1.124 38 W HN 0.703 nan 8.180 nan 0.000 0.694 39 G N -0.418 108.420 108.800 0.064 0.000 2.603 39 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.686 39 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.686 39 G C -0.973 173.765 174.900 -0.271 0.000 1.286 39 G CA -1.367 43.506 45.100 -0.379 0.000 0.871 39 G HN -0.050 nan 8.290 nan 0.000 0.568 40 F N 0.173 120.081 119.950 -0.070 0.000 2.411 40 F HA 0.616 5.140 4.527 -0.005 0.000 0.355 40 F C 1.226 177.109 175.800 0.137 0.000 1.117 40 F CA -0.616 57.423 58.000 0.064 0.000 1.139 40 F CB 1.308 40.303 39.000 -0.009 0.000 1.120 40 F HN 0.551 nan 8.300 nan 0.000 0.493 41 I N 3.386 124.133 120.570 0.296 0.000 2.918 41 I HA 0.287 4.454 4.170 -0.005 0.000 0.316 41 I C -0.068 176.037 176.117 -0.021 0.000 1.001 41 I CA -0.454 60.911 61.300 0.107 0.000 1.142 41 I CB 1.008 39.014 38.000 0.010 0.000 1.356 41 I HN 0.817 nan 8.210 nan 0.000 0.524 42 N N 2.150 120.595 118.700 -0.424 0.000 2.814 42 N HA -0.185 4.553 4.740 -0.005 0.000 0.247 42 N C -1.333 173.562 175.510 -1.026 0.000 1.089 42 N CA 0.225 52.687 53.050 -0.980 0.000 0.682 42 N CB -1.306 36.732 38.487 -0.748 0.000 0.970 42 N HN 0.564 nan 8.380 nan 0.000 0.554 43 H N -1.818 116.734 119.070 -0.864 0.000 2.980 43 H HA 0.438 4.991 4.556 -0.004 0.000 0.367 43 H C -0.987 174.021 175.328 -0.534 0.000 1.206 43 H CA -0.484 55.288 56.048 -0.460 0.000 1.126 43 H CB 0.743 30.313 29.762 -0.321 0.000 1.838 43 H HN 0.147 nan 8.280 nan 0.000 0.552 44 W N 1.821 123.091 121.300 -0.050 0.000 2.272 44 W HA 0.411 5.068 4.660 -0.004 0.000 0.318 44 W C -0.842 175.501 176.519 -0.292 0.000 1.255 44 W CA 0.059 57.391 57.345 -0.021 0.000 1.200 44 W CB 0.432 29.893 29.460 0.001 0.000 1.170 44 W HN 0.378 nan 8.180 nan 0.000 0.549 45 Y N 3.073 123.507 120.300 0.222 0.000 2.524 45 Y HA 0.363 4.910 4.550 -0.005 0.000 0.347 45 Y C -1.971 173.754 175.900 -0.293 0.000 1.005 45 Y CA -2.979 55.083 58.100 -0.062 0.000 1.025 45 Y CB 2.003 40.368 38.460 -0.158 0.000 1.275 45 Y HN 0.136 nan 8.280 nan 0.000 0.460 46 P HA 0.167 nan 4.420 nan 0.000 0.276 46 P C -0.464 176.256 177.300 -0.967 0.000 1.235 46 P CA 0.255 62.411 63.100 -1.573 0.000 0.772 46 P CB 1.892 31.769 31.700 -3.037 0.000 0.871 47 A N 4.749 127.237 122.820 -0.553 0.000 1.944 47 A HA 0.348 4.665 4.320 -0.005 0.000 0.207 47 A C 0.736 178.370 177.584 0.083 0.000 1.265 47 A CA 0.894 52.863 52.037 -0.113 0.000 0.712 47 A CB -0.028 18.933 19.000 -0.065 0.000 0.915 47 A HN 0.539 nan 8.150 nan 0.000 0.470 48 L N -2.245 118.971 121.223 -0.012 0.000 2.710 48 L HA 0.424 4.761 4.340 -0.005 0.000 0.260 48 L C -1.314 175.536 176.870 -0.032 0.000 0.993 48 L CA -0.870 54.019 54.840 0.081 0.000 0.877 48 L CB 1.782 43.877 42.059 0.060 0.000 1.461 48 L HN 0.272 nan 8.230 nan 0.000 0.413 49 F N -0.140 119.826 119.950 0.028 0.000 2.406 49 F HA 0.134 4.658 4.527 -0.004 0.000 0.327 49 F C 1.751 177.403 175.800 -0.247 0.000 1.153 49 F CA 0.134 58.024 58.000 -0.184 0.000 1.218 49 F CB 1.226 39.893 39.000 -0.554 0.000 1.215 49 F HN 0.535 nan 8.300 nan 0.000 0.570 50 T N -0.156 114.429 114.554 0.053 0.000 2.720 50 T HA -0.265 4.082 4.350 -0.005 0.000 0.268 50 T C 1.697 176.427 174.700 0.050 0.000 1.037 50 T CA 2.126 64.252 62.100 0.044 0.000 1.144 50 T CB -0.611 68.304 68.868 0.079 0.000 0.864 50 T HN 0.690 nan 8.240 nan 0.000 0.444 51 H N 0.935 120.087 119.070 0.136 0.000 2.543 51 H HA 0.140 4.694 4.556 -0.004 0.000 0.286 51 H C 1.628 177.014 175.328 0.097 0.000 1.037 51 H CA 0.992 57.092 56.048 0.087 0.000 1.250 51 H CB -0.472 29.313 29.762 0.039 0.000 1.373 51 H HN 0.408 nan 8.280 nan 0.000 0.580 52 E N -0.262 119.951 120.200 0.022 0.000 2.478 52 E HA 0.134 4.481 4.350 -0.005 0.000 0.194 52 E C -0.478 176.173 176.600 0.085 0.000 1.045 52 E CA -0.010 56.453 56.400 0.105 0.000 0.868 52 E CB 0.450 30.200 29.700 0.084 0.000 0.885 52 E HN 0.275 nan 8.360 nan 0.000 0.505 53 L N 1.616 122.882 121.223 0.073 0.000 2.529 53 L HA 0.220 4.558 4.340 -0.005 0.000 0.258 53 L C -0.733 176.178 176.870 0.068 0.000 1.032 53 L CA -0.151 54.727 54.840 0.064 0.000 0.899 53 L CB 1.210 43.301 42.059 0.054 0.000 1.174 53 L HN -0.174 nan 8.230 nan 0.000 0.458 54 E N 0.983 121.224 120.200 0.068 0.000 2.322 54 E HA 0.234 4.582 4.350 -0.005 0.000 0.257 54 E C -0.544 176.092 176.600 0.059 0.000 1.155 54 E CA -0.838 55.600 56.400 0.064 0.000 0.936 54 E CB 0.824 30.559 29.700 0.060 0.000 1.130 54 E HN 0.411 nan 8.360 nan 0.000 0.465 55 E N 1.065 121.299 120.200 0.056 0.000 2.529 55 E HA -0.148 4.199 4.350 -0.005 0.000 0.259 55 E C -0.679 175.952 176.600 0.051 0.000 0.966 55 E CA 0.609 57.043 56.400 0.057 0.000 0.937 55 E CB -0.026 29.705 29.700 0.051 0.000 0.923 55 E HN 0.439 nan 8.360 nan 0.000 0.468 56 D N 1.533 121.968 120.400 0.057 0.000 3.028 56 D HA -0.231 4.406 4.640 -0.005 0.000 0.207 56 D C -0.491 175.832 176.300 0.038 0.000 1.100 56 D CA 1.264 55.291 54.000 0.045 0.000 0.995 56 D CB -0.997 39.821 40.800 0.031 0.000 1.108 56 D HN 0.692 nan 8.370 nan 0.000 0.421 57 Q N 0.205 120.032 119.800 0.046 0.000 2.259 57 Q HA 0.471 4.809 4.340 -0.005 0.000 0.246 57 Q C -0.731 175.296 176.000 0.045 0.000 0.920 57 Q CA -0.359 55.467 55.803 0.038 0.000 0.895 57 Q CB 1.358 30.122 28.738 0.043 0.000 1.220 57 Q HN 0.019 nan 8.270 nan 0.000 0.439 58 V N 3.268 123.201 119.914 0.032 0.000 2.604 58 V HA 0.418 4.536 4.120 -0.005 0.000 0.305 58 V C -0.923 175.184 176.094 0.021 0.000 1.043 58 V CA -0.673 61.649 62.300 0.037 0.000 0.888 58 V CB 1.798 33.643 31.823 0.035 0.000 0.995 58 V HN 0.814 nan 8.190 nan 0.000 0.429 59 Q N 2.184 121.996 119.800 0.020 0.000 2.315 59 Q HA 0.717 5.054 4.340 -0.005 0.000 0.273 59 Q C -0.531 175.451 176.000 -0.030 0.000 1.053 59 Q CA -0.130 55.668 55.803 -0.008 0.000 0.817 59 Q CB 2.305 31.040 28.738 -0.005 0.000 1.326 59 Q HN 0.939 nan 8.270 nan 0.000 0.423 60 G N 3.238 112.001 108.800 -0.062 0.000 2.388 60 G HA2 0.738 4.695 3.960 -0.005 0.000 0.330 60 G HA3 0.738 4.695 3.960 -0.005 0.000 0.330 60 G C -0.649 174.126 174.900 -0.207 0.000 1.142 60 G CA -0.488 44.558 45.100 -0.090 0.000 0.908 60 G HN 0.794 nan 8.290 nan 0.000 0.473 61 I N -2.010 118.401 120.570 -0.264 0.000 3.509 61 I HA 0.798 4.966 4.170 -0.005 0.000 0.311 61 I C -1.336 174.601 176.117 -0.299 0.000 1.178 61 I CA -1.339 59.658 61.300 -0.504 0.000 0.963 61 I CB 2.452 40.043 38.000 -0.682 0.000 1.352 61 I HN 0.471 nan 8.210 nan 0.000 0.482 62 Q N 1.388 121.035 119.800 -0.254 0.000 2.281 62 Q HA 0.654 4.991 4.340 -0.005 0.000 0.263 62 Q C -2.179 173.826 176.000 0.009 0.000 0.989 62 Q CA -0.510 55.244 55.803 -0.083 0.000 0.852 62 Q CB 2.834 31.558 28.738 -0.023 0.000 1.337 62 Q HN 0.703 nan 8.270 nan 0.000 0.418 63 I N 2.430 122.943 120.570 -0.094 0.000 2.534 63 I HA 0.294 4.461 4.170 -0.005 0.000 0.288 63 I C -0.061 175.920 176.117 -0.227 0.000 1.077 63 I CA -0.833 60.351 61.300 -0.193 0.000 1.051 63 I CB 2.068 39.882 38.000 -0.311 0.000 1.234 63 I HN 0.898 nan 8.210 nan 0.000 0.425 64 C N 4.928 124.092 119.300 -0.227 0.000 4.356 64 C HA -0.163 4.295 4.460 -0.005 0.000 0.296 64 C C 1.599 176.642 174.990 0.088 0.000 1.424 64 C CA 0.746 59.700 59.018 -0.105 0.000 2.000 64 C CB -2.487 25.137 27.740 -0.194 0.000 1.262 64 C HN 1.354 nan 8.230 nan 0.000 0.789 65 G N -1.950 106.958 108.800 0.180 0.000 2.184 65 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.264 65 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.264 65 G C -0.020 174.905 174.900 0.042 0.000 0.975 65 G CA 0.312 45.564 45.100 0.255 0.000 0.642 65 G HN 1.359 nan 8.290 nan 0.000 0.536 66 V N 3.316 123.202 119.914 -0.046 0.000 2.406 66 V HA 0.447 4.564 4.120 -0.005 0.000 0.272 66 V C -1.473 174.548 176.094 -0.122 0.000 1.043 66 V CA -1.490 60.749 62.300 -0.103 0.000 0.915 66 V CB 1.495 33.201 31.823 -0.195 0.000 0.988 66 V HN 0.224 nan 8.190 nan 0.000 0.466 67 P HA 0.378 nan 4.420 nan 0.000 0.276 67 P C -0.784 176.463 177.300 -0.088 0.000 1.243 67 P CA 0.100 63.160 63.100 -0.068 0.000 0.768 67 P CB 0.985 32.670 31.700 -0.025 0.000 0.856 68 I N 3.181 123.679 120.570 -0.120 0.000 2.545 68 I HA 0.421 4.589 4.170 -0.005 0.000 0.292 68 I C -0.167 175.921 176.117 -0.048 0.000 1.040 68 I CA -1.196 60.042 61.300 -0.104 0.000 1.068 68 I CB 2.749 40.619 38.000 -0.217 0.000 1.251 68 I HN 0.073 nan 8.210 nan 0.000 0.424 69 V N 7.294 127.220 119.914 0.021 0.000 2.540 69 V HA 0.618 4.736 4.120 -0.005 0.000 0.302 69 V C -1.215 174.923 176.094 0.073 0.000 1.035 69 V CA -0.359 61.961 62.300 0.034 0.000 0.873 69 V CB 1.875 33.730 31.823 0.054 0.000 0.992 69 V HN 0.507 nan 8.190 nan 0.000 0.428 70 L N 6.593 127.854 121.223 0.062 0.000 2.354 70 L HA 0.762 5.099 4.340 -0.005 0.000 0.269 70 L C -0.161 176.771 176.870 0.104 0.000 1.005 70 L CA -0.395 54.503 54.840 0.098 0.000 0.819 70 L CB 1.829 43.931 42.059 0.072 0.000 1.311 70 L HN 0.705 nan 8.230 nan 0.000 0.423 71 R N 1.524 122.116 120.500 0.152 0.000 2.604 71 R HA 0.545 4.882 4.340 -0.005 0.000 0.281 71 R C -1.280 175.138 176.300 0.197 0.000 1.020 71 R CA -0.801 55.387 56.100 0.148 0.000 0.899 71 R CB 1.883 32.265 30.300 0.137 0.000 1.205 71 R HN 0.718 nan 8.270 nan 0.000 0.450 72 R N 3.623 124.211 120.500 0.147 0.000 2.294 72 R HA 0.468 4.806 4.340 -0.005 0.000 0.319 72 R C -1.507 174.890 176.300 0.162 0.000 0.984 72 R CA -0.429 55.761 56.100 0.150 0.000 0.861 72 R CB 1.449 31.806 30.300 0.095 0.000 1.104 72 R HN 0.325 nan 8.270 nan 0.000 0.451 73 V N 5.547 125.595 119.914 0.223 0.000 2.525 73 V HA 0.210 4.327 4.120 -0.005 0.000 0.299 73 V C -0.421 175.779 176.094 0.176 0.000 1.034 73 V CA -0.989 61.422 62.300 0.185 0.000 0.863 73 V CB 1.722 33.655 31.823 0.182 0.000 0.999 73 V HN 1.008 nan 8.190 nan 0.000 0.423 74 N N 3.912 122.680 118.700 0.114 0.000 2.740 74 N HA -0.221 4.516 4.740 -0.005 0.000 0.248 74 N C 1.217 176.777 175.510 0.084 0.000 1.062 74 N CA 1.549 54.654 53.050 0.092 0.000 0.704 74 N CB -1.027 37.519 38.487 0.099 0.000 0.968 74 N HN 1.594 nan 8.380 nan 0.000 0.547 75 G N -0.937 107.909 108.800 0.076 0.000 2.245 75 G HA2 -0.385 3.572 3.960 -0.005 0.000 0.264 75 G HA3 -0.385 3.572 3.960 -0.005 0.000 0.264 75 G C 0.062 174.984 174.900 0.038 0.000 0.985 75 G CA 1.031 46.164 45.100 0.054 0.000 0.625 75 G HN 0.661 nan 8.290 nan 0.000 0.536 76 K N 0.513 120.945 120.400 0.054 0.000 2.159 76 K HA 0.619 4.936 4.320 -0.005 0.000 0.266 76 K C -0.084 176.479 176.600 -0.062 0.000 0.975 76 K CA -0.674 55.584 56.287 -0.048 0.000 0.865 76 K CB 1.531 33.973 32.500 -0.098 0.000 1.087 76 K HN 0.011 nan 8.250 nan 0.000 0.446 77 V N 5.409 125.217 119.914 -0.177 0.000 2.439 77 V HA 0.391 4.509 4.120 -0.005 0.000 0.282 77 V C -0.626 175.305 176.094 -0.272 0.000 1.039 77 V CA -0.499 61.749 62.300 -0.087 0.000 0.913 77 V CB 0.519 32.331 31.823 -0.018 0.000 0.983 77 V HN 0.590 nan 8.190 nan 0.000 0.460 78 F N 2.286 122.281 119.950 0.075 0.000 2.556 78 F HA 0.847 5.371 4.527 -0.005 0.000 0.327 78 F C 0.355 176.213 175.800 0.096 0.000 1.059 78 F CA -0.678 57.373 58.000 0.085 0.000 0.953 78 F CB 2.018 41.063 39.000 0.076 0.000 1.227 78 F HN 0.535 nan 8.300 nan 0.000 0.478 79 A N 2.581 125.580 122.820 0.298 0.000 2.398 79 A HA 0.879 5.196 4.320 -0.005 0.000 0.301 79 A C -1.806 175.949 177.584 0.284 0.000 1.041 79 A CA -0.472 51.719 52.037 0.256 0.000 0.711 79 A CB 1.064 20.210 19.000 0.243 0.000 1.240 79 A HN 0.586 nan 8.150 nan 0.000 0.420 80 L N 0.604 121.980 121.223 0.255 0.000 2.359 80 L HA 0.552 4.890 4.340 -0.005 0.000 0.256 80 L C 0.199 177.229 176.870 0.268 0.000 1.026 80 L CA -0.597 54.357 54.840 0.190 0.000 0.828 80 L CB 1.748 43.843 42.059 0.060 0.000 1.406 80 L HN 0.767 nan 8.230 nan 0.000 0.413 81 K N 0.746 121.295 120.400 0.248 0.000 2.416 81 K HA 0.023 4.340 4.320 -0.005 0.000 0.283 81 K C -0.368 176.253 176.600 0.036 0.000 1.037 81 K CA -0.153 56.269 56.287 0.225 0.000 0.995 81 K CB 0.424 33.020 32.500 0.160 0.000 0.938 81 K HN 0.533 nan 8.250 nan 0.000 0.475 82 D N 4.468 124.884 120.400 0.026 0.000 2.767 82 D HA -0.017 4.620 4.640 -0.005 0.000 0.231 82 D C -0.976 175.321 176.300 -0.005 0.000 1.105 82 D CA 0.490 54.494 54.000 0.007 0.000 1.024 82 D CB -0.128 40.677 40.800 0.007 0.000 1.123 82 D HN 0.477 nan 8.370 nan 0.000 0.470 83 Q N 1.808 121.581 119.800 -0.046 0.000 2.406 83 Q HA 0.176 4.514 4.340 -0.005 0.000 0.244 83 Q C -1.317 174.626 176.000 -0.095 0.000 0.884 83 Q CA -0.704 55.070 55.803 -0.048 0.000 0.813 83 Q CB 0.947 29.665 28.738 -0.033 0.000 1.368 83 Q HN 0.290 nan 8.270 nan 0.000 0.439 84 C N 4.989 124.258 119.300 -0.052 0.000 2.642 84 C HA 0.159 4.616 4.460 -0.005 0.000 0.420 84 C C 1.903 176.902 174.990 0.014 0.000 1.349 84 C CA -0.242 58.783 59.018 0.011 0.000 1.821 84 C CB -0.604 27.155 27.740 0.032 0.000 2.637 84 C HN 1.022 nan 8.230 nan 0.000 0.605 85 L N 4.418 125.726 121.223 0.142 0.000 2.201 85 L HA -0.080 4.257 4.340 -0.005 0.000 0.212 85 L C 2.493 179.380 176.870 0.028 0.000 1.105 85 L CA 1.378 56.301 54.840 0.138 0.000 0.775 85 L CB -1.035 41.226 42.059 0.337 0.000 0.913 85 L HN 0.866 nan 8.230 nan 0.000 0.440 86 H N 1.634 120.457 119.070 -0.412 0.000 2.269 86 H HA -0.058 4.495 4.556 -0.005 0.000 0.299 86 H C 1.112 176.260 175.328 -0.300 0.000 1.058 86 H CA 1.420 57.075 56.048 -0.654 0.000 1.246 86 H CB 0.358 29.261 29.762 -1.433 0.000 1.376 86 H HN 0.175 nan 8.280 nan 0.000 0.503 87 R N -0.715 119.583 120.500 -0.337 0.000 2.668 87 R HA 0.159 4.496 4.340 -0.005 0.000 0.435 87 R C 0.468 176.691 176.300 -0.129 0.000 1.059 87 R CA 0.406 56.340 56.100 -0.276 0.000 1.073 87 R CB 1.327 31.407 30.300 -0.366 0.000 1.401 87 R HN 0.662 nan 8.270 nan 0.000 0.590 88 G N 0.963 109.706 108.800 -0.094 0.000 2.166 88 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.260 88 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.260 88 G C 0.413 175.286 174.900 -0.045 0.000 0.986 88 G CA 0.377 45.443 45.100 -0.056 0.000 0.683 88 G HN 0.200 nan 8.290 nan 0.000 0.527 89 V N 0.074 119.943 119.914 -0.075 0.000 2.843 89 V HA 0.244 4.361 4.120 -0.005 0.000 0.305 89 V C 1.396 177.481 176.094 -0.015 0.000 1.065 89 V CA -0.029 62.216 62.300 -0.092 0.000 1.116 89 V CB 1.196 32.826 31.823 -0.320 0.000 0.968 89 V HN 0.429 nan 8.190 nan 0.000 0.487 90 R N 2.726 123.283 120.500 0.096 0.000 2.248 90 R HA 0.294 4.632 4.340 -0.005 0.000 0.328 90 R C 1.040 177.513 176.300 0.288 0.000 1.067 90 R CA -0.270 55.919 56.100 0.148 0.000 0.924 90 R CB 0.374 30.765 30.300 0.151 0.000 1.013 90 R HN 0.661 nan 8.270 nan 0.000 0.454 91 L N 1.991 123.336 121.223 0.204 0.000 2.079 91 L HA -0.219 4.118 4.340 -0.005 0.000 0.210 91 L C 2.241 179.317 176.870 0.343 0.000 1.081 91 L CA 1.569 56.587 54.840 0.296 0.000 0.752 91 L CB -0.472 41.700 42.059 0.189 0.000 0.896 91 L HN 0.684 nan 8.230 nan 0.000 0.433 92 S N -0.924 114.896 115.700 0.201 0.000 2.474 92 S HA -0.146 4.321 4.470 -0.005 0.000 0.235 92 S C 1.609 176.240 174.600 0.052 0.000 0.997 92 S CA 0.705 58.969 58.200 0.107 0.000 0.949 92 S CB -0.290 62.938 63.200 0.046 0.000 0.766 92 S HN 0.476 nan 8.310 nan 0.000 0.517 93 E N 1.130 121.394 120.200 0.108 0.000 2.204 93 E HA -0.012 4.336 4.350 -0.005 0.000 0.195 93 E C 0.817 177.168 176.600 -0.415 0.000 0.990 93 E CA 0.800 57.143 56.400 -0.095 0.000 0.821 93 E CB 0.037 29.750 29.700 0.022 0.000 0.750 93 E HN 0.537 nan 8.360 nan 0.000 0.477 94 K N 0.668 120.716 120.400 -0.588 0.000 2.950 94 K HA 0.204 4.521 4.320 -0.005 0.000 0.199 94 K C -2.896 173.567 176.600 -0.229 0.000 1.144 94 K CA -1.903 54.002 56.287 -0.638 0.000 0.983 94 K CB 1.293 33.047 32.500 -1.244 0.000 1.187 94 K HN -0.239 nan 8.250 nan 0.000 0.595 95 P HA -0.076 nan 4.420 nan 0.000 0.255 95 P C -1.173 176.112 177.300 -0.026 0.000 1.161 95 P CA 0.557 63.652 63.100 -0.009 0.000 0.768 95 P CB 0.602 32.286 31.700 -0.026 0.000 0.746 96 T N 3.934 118.493 114.554 0.008 0.000 3.008 96 T HA 0.346 4.693 4.350 -0.005 0.000 0.328 96 T C -0.837 173.741 174.700 -0.203 0.000 1.020 96 T CA -0.210 61.819 62.100 -0.119 0.000 1.043 96 T CB 0.222 69.086 68.868 -0.007 0.000 1.010 96 T HN 0.272 nan 8.240 nan 0.000 0.466 97 C N 2.876 121.995 119.300 -0.303 0.000 2.364 97 C HA 0.494 4.952 4.460 -0.005 0.000 0.324 97 C C 0.988 175.785 174.990 -0.322 0.000 1.234 97 C CA -0.788 58.100 59.018 -0.215 0.000 1.417 97 C CB -0.382 27.318 27.740 -0.067 0.000 2.101 97 C HN 0.992 nan 8.230 nan 0.000 0.466 98 F N 1.322 121.297 119.950 0.041 0.000 2.619 98 F HA 0.125 4.649 4.527 -0.005 0.000 0.293 98 F C 1.722 177.531 175.800 0.015 0.000 1.119 98 F CA 0.404 58.420 58.000 0.027 0.000 1.445 98 F CB 0.222 39.234 39.000 0.020 0.000 1.119 98 F HN 0.661 nan 8.300 nan 0.000 0.573 99 T N -4.019 110.627 114.554 0.153 0.000 2.865 99 T HA 0.314 4.661 4.350 -0.005 0.000 0.294 99 T C 0.619 175.342 174.700 0.039 0.000 1.119 99 T CA -0.910 61.243 62.100 0.087 0.000 1.007 99 T CB 2.067 70.979 68.868 0.072 0.000 1.225 99 T HN -0.315 nan 8.240 nan 0.000 0.515 100 K N 0.751 121.165 120.400 0.024 0.000 2.365 100 K HA 0.030 4.347 4.320 -0.005 0.000 0.199 100 K C 1.877 178.452 176.600 -0.042 0.000 1.045 100 K CA 1.272 57.563 56.287 0.007 0.000 0.962 100 K CB -0.233 32.279 32.500 0.020 0.000 0.759 100 K HN 0.781 nan 8.250 nan 0.000 0.469 101 S N -0.613 115.055 115.700 -0.054 0.000 2.568 101 S HA 0.064 4.531 4.470 -0.005 0.000 0.232 101 S C 0.609 175.140 174.600 -0.115 0.000 0.975 101 S CA -0.419 57.704 58.200 -0.128 0.000 0.949 101 S CB 0.008 63.154 63.200 -0.090 0.000 0.829 101 S HN 0.218 nan 8.310 nan 0.000 0.479 102 T N -1.004 113.524 114.554 -0.044 0.000 2.812 102 T HA 0.765 5.113 4.350 -0.005 0.000 0.294 102 T C -1.018 173.716 174.700 0.056 0.000 1.159 102 T CA -0.897 61.212 62.100 0.014 0.000 1.008 102 T CB 1.647 70.546 68.868 0.053 0.000 1.289 102 T HN 0.335 nan 8.240 nan 0.000 0.514 103 I N 0.542 121.189 120.570 0.128 0.000 2.656 103 I HA 0.611 4.779 4.170 -0.005 0.000 0.292 103 I C -1.237 175.032 176.117 0.253 0.000 1.144 103 I CA -0.457 60.939 61.300 0.160 0.000 1.038 103 I CB 2.152 40.250 38.000 0.163 0.000 1.244 103 I HN 0.854 nan 8.210 nan 0.000 0.420 104 S N 5.389 121.226 115.700 0.229 0.000 2.607 104 S HA 0.396 4.863 4.470 -0.005 0.000 0.303 104 S C -0.876 173.912 174.600 0.315 0.000 1.086 104 S CA -0.529 57.843 58.200 0.286 0.000 0.995 104 S CB 1.754 65.162 63.200 0.347 0.000 1.084 104 S HN 0.736 nan 8.310 nan 0.000 0.507 105 C N 4.659 124.153 119.300 0.324 0.000 2.514 105 C HA 0.335 4.792 4.460 -0.005 0.000 0.392 105 C C 1.678 176.778 174.990 0.183 0.000 1.294 105 C CA -0.762 58.382 59.018 0.210 0.000 1.957 105 C CB -0.918 26.923 27.740 0.169 0.000 2.541 105 C HN 1.027 nan 8.230 nan 0.000 0.569 106 W N 4.667 126.070 121.300 0.171 0.000 2.961 106 W HA 0.010 4.668 4.660 -0.004 0.000 0.240 106 W C 1.181 177.803 176.519 0.171 0.000 1.305 106 W CA -0.039 57.389 57.345 0.138 0.000 1.465 106 W CB -1.302 28.197 29.460 0.066 0.000 1.135 106 W HN 0.933 nan 8.180 nan 0.000 0.688 107 Y N 1.132 121.243 120.300 -0.314 0.000 2.217 107 Y HA -0.072 4.476 4.550 -0.004 0.000 0.286 107 Y C 1.663 177.358 175.900 -0.340 0.000 1.117 107 Y CA 1.491 59.344 58.100 -0.412 0.000 1.113 107 Y CB -0.287 37.766 38.460 -0.678 0.000 1.053 107 Y HN -0.109 nan 8.280 nan 0.000 0.501 108 H N -1.036 118.060 119.070 0.044 0.000 2.652 108 H HA 0.278 4.832 4.556 -0.004 0.000 0.274 108 H C 1.017 176.414 175.328 0.115 0.000 1.021 108 H CA 0.521 56.570 56.048 0.001 0.000 1.187 108 H CB 1.117 30.810 29.762 -0.115 0.000 1.505 108 H HN 0.600 nan 8.280 nan 0.000 0.530 109 G N 0.505 109.458 108.800 0.255 0.000 2.132 109 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.234 109 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.234 109 G C -0.244 174.775 174.900 0.199 0.000 0.989 109 G CA -0.513 44.728 45.100 0.236 0.000 0.676 109 G HN 0.173 nan 8.290 nan 0.000 0.522 110 F N 2.073 121.997 119.950 -0.043 0.000 2.602 110 F HA 0.414 4.938 4.527 -0.005 0.000 0.385 110 F C 1.267 176.840 175.800 -0.378 0.000 1.063 110 F CA 0.812 58.672 58.000 -0.234 0.000 1.233 110 F CB 0.806 39.735 39.000 -0.120 0.000 1.067 110 F HN 0.011 nan 8.300 nan 0.000 0.564 111 T N 5.545 119.797 114.554 -0.504 0.000 2.829 111 T HA 0.627 4.974 4.350 -0.005 0.000 0.280 111 T C -0.881 173.400 174.700 -0.698 0.000 0.999 111 T CA -0.442 61.419 62.100 -0.400 0.000 0.983 111 T CB 0.722 69.511 68.868 -0.132 0.000 0.968 111 T HN 0.131 nan 8.240 nan 0.000 0.446 112 F N 0.926 120.918 119.950 0.070 0.000 2.546 112 F HA 0.442 4.964 4.527 -0.007 0.000 0.320 112 F C 0.399 176.204 175.800 0.008 0.000 1.076 112 F CA -1.472 56.552 58.000 0.040 0.000 0.928 112 F CB 1.158 40.195 39.000 0.060 0.000 1.189 112 F HN 0.447 nan 8.300 nan 0.000 0.465 113 D N 2.001 122.491 120.400 0.151 0.000 2.348 113 D HA 0.202 4.839 4.640 -0.005 0.000 0.253 113 D C 1.016 177.327 176.300 0.018 0.000 1.161 113 D CA 0.079 54.105 54.000 0.044 0.000 0.876 113 D CB 0.882 41.694 40.800 0.021 0.000 1.160 113 D HN 0.542 nan 8.370 nan 0.000 0.459 114 L N 2.863 124.021 121.223 -0.108 0.000 2.042 114 L HA -0.159 4.178 4.340 -0.005 0.000 0.210 114 L C 2.162 178.960 176.870 -0.120 0.000 1.076 114 L CA 1.275 55.983 54.840 -0.220 0.000 0.749 114 L CB -0.421 41.222 42.059 -0.694 0.000 0.893 114 L HN 0.569 nan 8.230 nan 0.000 0.432 115 E N 0.118 120.233 120.200 -0.142 0.000 2.051 115 E HA -0.198 4.149 4.350 -0.005 0.000 0.192 115 E C 1.994 178.656 176.600 0.103 0.000 0.991 115 E CA 2.142 58.597 56.400 0.092 0.000 0.799 115 E CB 0.009 29.752 29.700 0.072 0.000 0.748 115 E HN 0.493 nan 8.360 nan 0.000 0.449 116 T N -4.636 109.952 114.554 0.055 0.000 3.001 116 T HA 0.339 4.687 4.350 -0.005 0.000 0.251 116 T C 1.543 176.273 174.700 0.049 0.000 1.040 116 T CA 0.511 62.641 62.100 0.050 0.000 0.985 116 T CB 0.517 69.409 68.868 0.039 0.000 1.011 116 T HN 0.364 nan 8.240 nan 0.000 0.509 117 G N 1.816 110.659 108.800 0.071 0.000 2.179 117 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.260 117 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.260 117 G C 0.030 175.045 174.900 0.191 0.000 0.977 117 G CA 0.416 45.574 45.100 0.098 0.000 0.641 117 G HN 0.868 nan 8.290 nan 0.000 0.533 118 K N 0.249 120.733 120.400 0.140 0.000 2.436 118 K HA 0.367 4.684 4.320 -0.005 0.000 0.275 118 K C 0.484 177.174 176.600 0.151 0.000 0.999 118 K CA -0.729 55.637 56.287 0.131 0.000 0.980 118 K CB 0.254 32.787 32.500 0.054 0.000 0.919 118 K HN 0.261 nan 8.250 nan 0.000 0.484 119 L N 7.080 128.364 121.223 0.101 0.000 2.454 119 L HA 0.029 4.366 4.340 -0.005 0.000 0.284 119 L C 0.697 177.464 176.870 -0.172 0.000 1.139 119 L CA 0.249 55.010 54.840 -0.132 0.000 0.911 119 L CB 0.621 42.602 42.059 -0.130 0.000 1.262 119 L HN 0.603 nan 8.230 nan 0.000 0.453 120 V N 1.560 121.364 119.914 -0.183 0.000 3.129 120 V HA 0.265 4.382 4.120 -0.005 0.000 0.259 120 V C 0.879 176.863 176.094 -0.184 0.000 1.116 120 V CA 1.160 63.376 62.300 -0.140 0.000 1.127 120 V CB -0.576 31.193 31.823 -0.090 0.000 0.742 120 V HN 0.883 nan 8.190 nan 0.000 0.474 121 T N -0.965 113.427 114.554 -0.271 0.000 2.676 121 T HA 0.529 4.876 4.350 -0.005 0.000 0.308 121 T C -2.128 172.345 174.700 -0.380 0.000 1.740 121 T CA -0.409 61.523 62.100 -0.279 0.000 0.982 121 T CB 1.305 70.057 68.868 -0.193 0.000 1.724 121 T HN 0.212 nan 8.240 nan 0.000 0.497 122 I N 2.963 123.324 120.570 -0.350 0.000 2.468 122 I HA 0.310 4.477 4.170 -0.005 0.000 0.284 122 I C 1.519 177.515 176.117 -0.202 0.000 1.038 122 I CA -0.846 60.240 61.300 -0.357 0.000 1.083 122 I CB 2.035 39.726 38.000 -0.515 0.000 1.223 122 I HN 0.513 nan 8.210 nan 0.000 0.443 123 V N 4.653 124.488 119.914 -0.130 0.000 2.277 123 V HA -0.349 3.768 4.120 -0.005 0.000 0.253 123 V C 2.168 178.201 176.094 -0.102 0.000 1.067 123 V CA 2.708 64.930 62.300 -0.130 0.000 1.047 123 V CB -0.560 31.209 31.823 -0.090 0.000 0.649 123 V HN 0.930 nan 8.190 nan 0.000 0.447 124 A N -0.876 121.911 122.820 -0.055 0.000 2.302 124 A HA 0.203 4.521 4.320 -0.005 0.000 0.219 124 A C 0.889 178.431 177.584 -0.071 0.000 1.243 124 A CA 0.550 52.563 52.037 -0.040 0.000 0.856 124 A CB -0.327 18.683 19.000 0.017 0.000 0.893 124 A HN 0.537 nan 8.150 nan 0.000 0.491 125 N N -0.660 117.971 118.700 -0.115 0.000 3.211 125 N HA 0.095 4.832 4.740 -0.005 0.000 0.183 125 N C -2.655 172.758 175.510 -0.163 0.000 1.447 125 N CA -0.717 52.255 53.050 -0.129 0.000 0.840 125 N CB 0.884 39.286 38.487 -0.141 0.000 1.611 125 N HN -0.034 nan 8.380 nan 0.000 0.610 126 P HA -0.016 nan 4.420 nan 0.000 0.230 126 P C 0.052 177.273 177.300 -0.131 0.000 1.158 126 P CA 1.058 64.070 63.100 -0.146 0.000 0.769 126 P CB 0.505 32.132 31.700 -0.122 0.000 0.807 127 E N -0.335 119.796 120.200 -0.116 0.000 2.538 127 E HA 0.070 4.417 4.350 -0.005 0.000 0.207 127 E C -0.087 176.451 176.600 -0.103 0.000 1.002 127 E CA -0.305 56.036 56.400 -0.099 0.000 0.952 127 E CB 0.098 29.753 29.700 -0.076 0.000 1.031 127 E HN 0.278 nan 8.360 nan 0.000 0.476 128 D N 1.903 122.225 120.400 -0.131 0.000 2.443 128 D HA -0.059 4.578 4.640 -0.005 0.000 0.239 128 D C 1.317 177.546 176.300 -0.118 0.000 1.136 128 D CA 0.262 54.185 54.000 -0.128 0.000 0.879 128 D CB 0.897 41.593 40.800 -0.172 0.000 1.195 128 D HN -0.008 nan 8.370 nan 0.000 0.443 129 K N 3.191 123.540 120.400 -0.086 0.000 2.442 129 K HA -0.108 4.209 4.320 -0.005 0.000 0.198 129 K C 1.572 178.128 176.600 -0.073 0.000 1.042 129 K CA 0.420 56.666 56.287 -0.069 0.000 0.958 129 K CB 0.011 32.482 32.500 -0.047 0.000 0.766 129 K HN 0.313 nan 8.250 nan 0.000 0.474 130 L N 1.907 123.073 121.223 -0.094 0.000 2.109 130 L HA 0.147 4.484 4.340 -0.005 0.000 0.207 130 L C 0.675 177.474 176.870 -0.119 0.000 1.086 130 L CA 0.985 55.773 54.840 -0.086 0.000 0.760 130 L CB -0.531 41.474 42.059 -0.090 0.000 0.910 130 L HN 0.237 nan 8.230 nan 0.000 0.437 131 I N 0.570 121.031 120.570 -0.181 0.000 2.906 131 I HA 0.004 4.172 4.170 -0.005 0.000 0.302 131 I C 1.661 177.708 176.117 -0.115 0.000 1.220 131 I CA 1.089 62.273 61.300 -0.192 0.000 1.441 131 I CB -0.155 37.720 38.000 -0.209 0.000 1.336 131 I HN 0.523 nan 8.210 nan 0.000 0.565 132 G N 3.888 112.631 108.800 -0.096 0.000 2.245 132 G HA2 -0.362 3.596 3.960 -0.005 0.000 0.264 132 G HA3 -0.362 3.596 3.960 -0.005 0.000 0.264 132 G C 0.901 175.786 174.900 -0.025 0.000 0.985 132 G CA 0.717 45.785 45.100 -0.052 0.000 0.625 132 G HN 0.758 nan 8.290 nan 0.000 0.536 133 T N -2.810 111.730 114.554 -0.023 0.000 3.129 133 T HA 0.483 4.831 4.350 -0.005 0.000 0.251 133 T C 0.798 175.510 174.700 0.020 0.000 1.117 133 T CA 1.784 63.882 62.100 -0.004 0.000 1.034 133 T CB 0.670 69.534 68.868 -0.007 0.000 0.968 133 T HN 1.329 nan 8.240 nan 0.000 0.526 134 T N -1.477 113.100 114.554 0.038 0.000 2.661 134 T HA 0.620 4.967 4.350 -0.005 0.000 0.305 134 T C -1.229 173.542 174.700 0.117 0.000 1.535 134 T CA 0.129 62.272 62.100 0.072 0.000 1.000 134 T CB 1.176 70.099 68.868 0.092 0.000 1.811 134 T HN 0.764 nan 8.240 nan 0.000 0.471 135 G N -0.232 108.663 108.800 0.158 0.000 2.342 135 G HA2 0.538 4.495 3.960 -0.005 0.000 0.297 135 G HA3 0.538 4.495 3.960 -0.005 0.000 0.297 135 G C -0.956 174.019 174.900 0.126 0.000 1.313 135 G CA 0.143 45.387 45.100 0.241 0.000 0.830 135 G HN 1.547 nan 8.290 nan 0.000 0.506 136 V N -2.082 117.842 119.914 0.017 0.000 2.973 136 V HA 0.852 4.969 4.120 -0.005 0.000 0.314 136 V C 0.565 176.595 176.094 -0.107 0.000 1.066 136 V CA -0.523 61.696 62.300 -0.136 0.000 1.021 136 V CB 1.208 32.798 31.823 -0.388 0.000 1.076 136 V HN 0.899 nan 8.190 nan 0.000 0.462 137 T N 2.856 117.327 114.554 -0.138 0.000 2.930 137 T HA 0.427 4.774 4.350 -0.005 0.000 0.306 137 T C 0.408 174.851 174.700 -0.427 0.000 1.045 137 T CA 0.442 62.386 62.100 -0.261 0.000 1.134 137 T CB 0.437 69.129 68.868 -0.294 0.000 0.961 137 T HN 1.207 nan 8.240 nan 0.000 0.545 138 T N 0.367 114.647 114.554 -0.457 0.000 2.895 138 T HA 0.640 4.987 4.350 -0.005 0.000 0.283 138 T C -1.198 173.121 174.700 -0.635 0.000 1.014 138 T CA -0.848 61.031 62.100 -0.369 0.000 1.037 138 T CB 0.713 69.527 68.868 -0.090 0.000 1.006 138 T HN 0.484 nan 8.240 nan 0.000 0.468 139 Y N 0.914 121.253 120.300 0.064 0.000 2.338 139 Y HA 0.467 5.016 4.550 -0.002 0.000 0.333 139 Y C -2.503 173.435 175.900 0.064 0.000 0.968 139 Y CA -2.672 55.456 58.100 0.046 0.000 1.123 139 Y CB 1.702 40.163 38.460 0.002 0.000 1.165 139 Y HN 0.501 nan 8.280 nan 0.000 0.452 140 P HA 0.023 nan 4.420 nan 0.000 0.265 140 P C -0.826 176.611 177.300 0.228 0.000 1.187 140 P CA 0.126 63.308 63.100 0.138 0.000 0.766 140 P CB 0.717 32.437 31.700 0.034 0.000 0.820 141 V N 3.639 123.719 119.914 0.278 0.000 2.769 141 V HA 0.393 4.510 4.120 -0.005 0.000 0.312 141 V C -0.344 175.981 176.094 0.385 0.000 1.061 141 V CA -0.319 62.184 62.300 0.338 0.000 0.931 141 V CB 1.918 33.817 31.823 0.126 0.000 1.010 141 V HN 0.608 nan 8.190 nan 0.000 0.433 142 H N 3.287 122.546 119.070 0.315 0.000 3.177 142 H HA 0.386 4.939 4.556 -0.005 0.000 0.314 142 H C -0.863 174.535 175.328 0.117 0.000 1.059 142 H CA -0.355 55.747 56.048 0.089 0.000 1.515 142 H CB 1.399 31.014 29.762 -0.245 0.000 1.672 142 H HN 0.830 nan 8.280 nan 0.000 0.514 143 E N 4.190 124.501 120.200 0.185 0.000 2.197 143 E HA 0.511 4.858 4.350 -0.005 0.000 0.281 143 E C -1.353 175.362 176.600 0.192 0.000 0.995 143 E CA -0.745 55.755 56.400 0.167 0.000 0.808 143 E CB 1.454 31.186 29.700 0.053 0.000 1.093 143 E HN 0.273 nan 8.360 nan 0.000 0.394 144 V N 5.560 125.606 119.914 0.220 0.000 2.852 144 V HA 0.209 4.326 4.120 -0.005 0.000 0.300 144 V C -1.180 175.001 176.094 0.145 0.000 1.205 144 V CA -0.691 61.718 62.300 0.183 0.000 0.940 144 V CB 1.776 33.739 31.823 0.234 0.000 1.047 144 V HN 0.961 nan 8.190 nan 0.000 0.429 145 N N 4.686 123.450 118.700 0.106 0.000 2.707 145 N HA -0.204 4.533 4.740 -0.005 0.000 0.253 145 N C 1.056 176.628 175.510 0.105 0.000 0.998 145 N CA 1.993 55.101 53.050 0.097 0.000 0.751 145 N CB -0.997 37.550 38.487 0.100 0.000 0.920 145 N HN 1.927 nan 8.380 nan 0.000 0.539 146 G N -2.131 106.729 108.800 0.100 0.000 2.176 146 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.253 146 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.253 146 G C -0.028 174.961 174.900 0.148 0.000 0.979 146 G CA 0.533 45.708 45.100 0.124 0.000 0.641 146 G HN 0.330 nan 8.290 nan 0.000 0.530 147 M N 0.417 120.049 119.600 0.053 0.000 2.383 147 M HA 0.583 5.060 4.480 -0.005 0.000 0.325 147 M C -0.128 176.030 176.300 -0.236 0.000 1.092 147 M CA -0.783 54.404 55.300 -0.188 0.000 0.961 147 M CB 1.678 34.068 32.600 -0.350 0.000 1.672 147 M HN 0.075 nan 8.290 nan 0.000 0.438 148 I N 3.521 123.864 120.570 -0.378 0.000 2.359 148 I HA 0.344 4.511 4.170 -0.005 0.000 0.284 148 I C -1.030 174.881 176.117 -0.344 0.000 1.018 148 I CA -0.307 60.873 61.300 -0.199 0.000 1.173 148 I CB 0.658 38.603 38.000 -0.092 0.000 1.326 148 I HN 0.469 nan 8.210 nan 0.000 0.462 149 F N 5.501 125.426 119.950 -0.041 0.000 2.399 149 F HA 0.572 5.096 4.527 -0.005 0.000 0.334 149 F C 0.198 176.170 175.800 0.287 0.000 1.097 149 F CA -0.712 57.301 58.000 0.022 0.000 1.076 149 F CB 1.650 40.645 39.000 -0.008 0.000 1.162 149 F HN 0.001 nan 8.300 nan 0.000 0.495 150 V N 3.143 123.320 119.914 0.438 0.000 2.656 150 V HA 0.262 4.379 4.120 -0.005 0.000 0.307 150 V C -1.004 175.155 176.094 0.108 0.000 1.051 150 V CA -0.955 61.515 62.300 0.283 0.000 0.893 150 V CB 2.031 33.911 31.823 0.095 0.000 0.999 150 V HN 0.528 nan 8.190 nan 0.000 0.426 151 F N 5.026 124.693 119.950 -0.472 0.000 2.377 151 F HA 0.477 5.001 4.527 -0.006 0.000 0.360 151 F C 0.193 175.816 175.800 -0.295 0.000 1.147 151 F CA -0.515 56.970 58.000 -0.858 0.000 1.170 151 F CB 0.656 38.788 39.000 -1.446 0.000 1.339 151 F HN 0.285 nan 8.300 nan 0.000 0.552 152 V N 7.580 127.207 119.914 -0.479 0.000 2.415 152 V HA 0.267 4.384 4.120 -0.005 0.000 0.267 152 V C 0.122 175.904 176.094 -0.520 0.000 1.042 152 V CA -0.084 61.984 62.300 -0.386 0.000 1.000 152 V CB -0.222 31.438 31.823 -0.272 0.000 1.015 152 V HN 0.753 nan 8.190 nan 0.000 0.478 153 R N 3.056 123.431 120.500 -0.209 0.000 2.888 153 R HA 0.705 5.042 4.340 -0.005 0.000 0.264 153 R C -0.723 175.594 176.300 0.030 0.000 1.045 153 R CA -1.048 54.893 56.100 -0.264 0.000 0.962 153 R CB 1.886 32.043 30.300 -0.238 0.000 1.210 153 R HN 0.522 nan 8.270 nan 0.000 0.479 154 E N 0.514 120.726 120.200 0.020 0.000 2.392 154 E HA -0.003 4.344 4.350 -0.005 0.000 0.259 154 E C -0.138 176.536 176.600 0.124 0.000 1.108 154 E CA -0.478 55.975 56.400 0.089 0.000 0.916 154 E CB 0.607 30.370 29.700 0.106 0.000 0.989 154 E HN 0.526 nan 8.360 nan 0.000 0.432 155 D N 1.464 121.916 120.400 0.086 0.000 2.190 155 D HA -0.169 4.468 4.640 -0.005 0.000 0.200 155 D C 0.932 177.271 176.300 0.065 0.000 0.992 155 D CA 1.362 55.394 54.000 0.053 0.000 0.854 155 D CB -0.146 40.673 40.800 0.032 0.000 0.936 155 D HN 0.481 nan 8.370 nan 0.000 0.462 156 D N -0.940 119.514 120.400 0.091 0.000 2.388 156 D HA -0.061 4.576 4.640 -0.005 0.000 0.221 156 D C -0.114 176.254 176.300 0.115 0.000 1.133 156 D CA -0.631 53.416 54.000 0.078 0.000 0.831 156 D CB -1.062 39.767 40.800 0.049 0.000 0.962 156 D HN 0.048 nan 8.370 nan 0.000 0.502 157 F N 3.306 123.274 119.950 0.030 0.000 2.444 157 F HA 0.289 4.814 4.527 -0.002 0.000 0.360 157 F C -1.928 173.899 175.800 0.045 0.000 1.106 157 F CA -2.370 55.663 58.000 0.055 0.000 1.170 157 F CB 0.597 39.658 39.000 0.102 0.000 1.113 157 F HN -0.178 nan 8.300 nan 0.000 0.521 158 P HA -0.009 nan 4.420 nan 0.000 0.268 158 P C -0.093 177.162 177.300 -0.075 0.000 1.205 158 P CA 0.019 63.021 63.100 -0.162 0.000 0.771 158 P CB 0.954 32.521 31.700 -0.221 0.000 0.858 159 D N 1.965 122.365 120.400 -0.000 0.000 2.104 159 D HA -0.204 4.433 4.640 -0.005 0.000 0.194 159 D C 1.762 178.057 176.300 -0.010 0.000 0.994 159 D CA 1.735 55.752 54.000 0.028 0.000 0.830 159 D CB -0.407 40.404 40.800 0.018 0.000 0.959 159 D HN 0.666 nan 8.370 nan 0.000 0.452 160 E N 0.570 120.744 120.200 -0.043 0.000 2.267 160 E HA -0.190 4.157 4.350 -0.005 0.000 0.197 160 E C 0.638 177.200 176.600 -0.064 0.000 0.998 160 E CA 1.190 57.560 56.400 -0.049 0.000 0.830 160 E CB -0.103 29.566 29.700 -0.053 0.000 0.751 160 E HN 0.126 nan 8.360 nan 0.000 0.491 161 D N 0.707 121.037 120.400 -0.117 0.000 2.340 161 D HA 0.052 4.689 4.640 -0.005 0.000 0.220 161 D C -0.154 176.203 176.300 0.096 0.000 1.039 161 D CA 0.083 54.009 54.000 -0.123 0.000 0.866 161 D CB 0.437 40.926 40.800 -0.518 0.000 0.913 161 D HN 0.015 nan 8.370 nan 0.000 0.523 162 V N 4.332 124.282 119.914 0.059 0.000 2.450 162 V HA 0.091 4.208 4.120 -0.005 0.000 0.281 162 V C -1.534 174.458 176.094 -0.170 0.000 1.019 162 V CA -0.840 61.336 62.300 -0.208 0.000 1.062 162 V CB 0.314 31.923 31.823 -0.357 0.000 0.979 162 V HN 0.090 nan 8.190 nan 0.000 0.477 163 P HA 0.390 nan 4.420 nan 0.000 0.278 163 P C -2.746 174.546 177.300 -0.012 0.000 1.266 163 P CA -1.929 61.142 63.100 -0.049 0.000 0.807 163 P CB 0.565 32.319 31.700 0.090 0.000 1.094 164 P HA 0.030 nan 4.420 nan 0.000 0.275 164 P C 1.058 178.073 177.300 -0.475 0.000 1.228 164 P CA -0.371 62.527 63.100 -0.337 0.000 0.786 164 P CB 0.697 32.129 31.700 -0.446 0.000 0.927 165 L N 3.746 124.424 121.223 -0.909 0.000 2.043 165 L HA -0.229 4.108 4.340 -0.005 0.000 0.212 165 L C 2.346 178.737 176.870 -0.798 0.000 1.075 165 L CA 2.571 56.516 54.840 -1.491 0.000 0.752 165 L CB -1.616 39.335 42.059 -1.846 0.000 0.891 165 L HN 0.486 nan 8.230 nan 0.000 0.432 166 A N -1.526 120.965 122.820 -0.548 0.000 2.032 166 A HA -0.278 4.039 4.320 -0.005 0.000 0.221 166 A C 2.114 179.632 177.584 -0.109 0.000 1.165 166 A CA 1.916 53.767 52.037 -0.311 0.000 0.645 166 A CB -1.185 17.700 19.000 -0.192 0.000 0.807 166 A HN 0.788 nan 8.150 nan 0.000 0.453 167 H N -1.517 117.432 119.070 -0.202 0.000 2.521 167 H HA -0.055 4.498 4.556 -0.005 0.000 0.286 167 H C 0.313 175.592 175.328 -0.081 0.000 1.034 167 H CA 0.722 56.706 56.048 -0.107 0.000 1.278 167 H CB 0.257 30.007 29.762 -0.020 0.000 1.386 167 H HN 0.394 nan 8.280 nan 0.000 0.567 168 D N 0.313 120.727 120.400 0.024 0.000 2.501 168 D HA 0.152 4.790 4.640 -0.005 0.000 0.226 168 D C -0.695 175.538 176.300 -0.112 0.000 1.198 168 D CA 0.035 54.056 54.000 0.035 0.000 0.830 168 D CB 0.550 41.482 40.800 0.221 0.000 1.014 168 D HN 0.058 nan 8.370 nan 0.000 0.496 169 L N 0.405 121.492 121.223 -0.226 0.000 2.341 169 L HA 0.508 4.845 4.340 -0.005 0.000 0.267 169 L C -2.263 174.394 176.870 -0.355 0.000 1.009 169 L CA -2.300 52.362 54.840 -0.298 0.000 0.819 169 L CB 1.852 43.685 42.059 -0.378 0.000 1.323 169 L HN -0.266 nan 8.230 nan 0.000 0.425 170 P HA 0.031 nan 4.420 nan 0.000 0.269 170 P C -0.808 176.294 177.300 -0.329 0.000 1.211 170 P CA 0.056 62.925 63.100 -0.385 0.000 0.781 170 P CB 0.196 31.829 31.700 -0.113 0.000 0.877 171 F N 0.584 120.463 119.950 -0.119 0.000 2.602 171 F HA 0.035 4.559 4.527 -0.004 0.000 0.367 171 F C 1.704 177.366 175.800 -0.229 0.000 1.126 171 F CA 0.438 58.333 58.000 -0.174 0.000 1.321 171 F CB 0.036 38.898 39.000 -0.230 0.000 1.094 171 F HN 0.045 nan 8.300 nan 0.000 0.594 172 R N 2.570 123.018 120.500 -0.086 0.000 2.474 172 R HA 0.605 4.943 4.340 -0.005 0.000 0.295 172 R C -1.396 174.723 176.300 -0.302 0.000 0.980 172 R CA -0.756 55.282 56.100 -0.102 0.000 0.934 172 R CB 1.158 31.444 30.300 -0.024 0.000 1.101 172 R HN 0.440 nan 8.270 nan 0.000 0.469 173 F N 1.608 121.652 119.950 0.156 0.000 2.561 173 F HA 0.351 4.875 4.527 -0.004 0.000 0.321 173 F C -1.178 174.701 175.800 0.130 0.000 1.065 173 F CA -2.117 55.978 58.000 0.157 0.000 0.934 173 F CB 1.782 40.855 39.000 0.122 0.000 1.215 173 F HN 0.422 nan 8.300 nan 0.000 0.471 174 P HA -0.086 nan 4.420 nan 0.000 0.245 174 P C 0.981 178.417 177.300 0.226 0.000 1.212 174 P CA 0.762 64.079 63.100 0.361 0.000 0.774 174 P CB 0.100 31.951 31.700 0.252 0.000 0.999 175 E N 1.559 121.831 120.200 0.119 0.000 2.169 175 E HA -0.206 4.141 4.350 -0.005 0.000 0.202 175 E C 1.175 177.776 176.600 0.003 0.000 1.016 175 E CA 1.122 57.545 56.400 0.040 0.000 0.817 175 E CB 0.028 29.731 29.700 0.005 0.000 0.736 175 E HN 0.218 nan 8.360 nan 0.000 0.462 176 R N -0.231 120.234 120.500 -0.058 0.000 2.613 176 R HA 0.225 4.563 4.340 -0.005 0.000 0.361 176 R C 1.559 177.956 176.300 0.162 0.000 1.072 176 R CA 0.062 56.109 56.100 -0.089 0.000 1.089 176 R CB 0.761 30.944 30.300 -0.196 0.000 1.343 176 R HN 0.021 nan 8.270 nan 0.000 0.571 177 S N 1.714 117.659 115.700 0.408 0.000 2.382 177 S HA -0.203 4.265 4.470 -0.005 0.000 0.228 177 S C 2.334 177.084 174.600 0.250 0.000 1.027 177 S CA 2.007 60.558 58.200 0.586 0.000 0.991 177 S CB 0.114 63.579 63.200 0.442 0.000 0.823 177 S HN 0.686 nan 8.310 nan 0.000 0.469 178 E N 1.263 121.521 120.200 0.096 0.000 2.072 178 E HA -0.198 4.149 4.350 -0.005 0.000 0.191 178 E C 1.821 178.396 176.600 -0.042 0.000 0.985 178 E CA 1.530 57.932 56.400 0.004 0.000 0.801 178 E CB -0.945 28.738 29.700 -0.028 0.000 0.750 178 E HN 0.704 nan 8.360 nan 0.000 0.452 179 Q N -1.742 117.964 119.800 -0.156 0.000 2.119 179 Q HA 0.002 4.339 4.340 -0.005 0.000 0.201 179 Q C -0.136 175.636 176.000 -0.380 0.000 0.972 179 Q CA 1.063 56.609 55.803 -0.428 0.000 0.847 179 Q CB 0.018 28.253 28.738 -0.838 0.000 0.903 179 Q HN 0.596 nan 8.270 nan 0.000 0.433 180 F N 1.109 121.240 119.950 0.303 0.000 2.449 180 F HA 0.427 4.951 4.527 -0.005 0.000 0.344 180 F C -2.248 173.851 175.800 0.498 0.000 1.180 180 F CA -2.665 55.624 58.000 0.483 0.000 1.209 180 F CB 1.217 40.436 39.000 0.366 0.000 1.440 180 F HN -0.059 nan 8.300 nan 0.000 0.526 181 P HA -0.065 nan 4.420 nan 0.000 0.261 181 P C -0.601 176.721 177.300 0.037 0.000 1.173 181 P CA 0.571 63.745 63.100 0.123 0.000 0.760 181 P CB 0.091 31.792 31.700 0.002 0.000 0.783 182 H N 2.367 121.268 119.070 -0.282 0.000 2.511 182 H HA 0.309 4.862 4.556 -0.005 0.000 0.228 182 H C -2.179 172.659 175.328 -0.816 0.000 1.424 182 H CA -2.145 53.417 56.048 -0.810 0.000 1.321 182 H CB 0.087 29.204 29.762 -1.074 0.000 1.720 182 H HN 0.212 nan 8.280 nan 0.000 0.512 183 P HA -0.144 nan 4.420 nan 0.000 0.225 183 P C 0.825 177.890 177.300 -0.392 0.000 1.148 183 P CA 0.747 63.590 63.100 -0.428 0.000 0.779 183 P CB 0.617 32.141 31.700 -0.293 0.000 0.780 184 L N -2.189 118.700 121.223 -0.557 0.000 2.592 184 L HA 0.160 4.497 4.340 -0.005 0.000 0.227 184 L C 0.395 177.252 176.870 -0.021 0.000 1.127 184 L CA -0.183 54.452 54.840 -0.342 0.000 0.884 184 L CB -0.428 41.359 42.059 -0.454 0.000 1.065 184 L HN 0.105 nan 8.230 nan 0.000 0.457 185 W N -2.235 119.026 121.300 -0.065 0.000 3.298 185 W HA 0.508 5.165 4.660 -0.005 0.000 0.302 185 W C -3.114 173.409 176.519 0.007 0.000 1.255 185 W CA -2.021 55.282 57.345 -0.069 0.000 1.196 185 W CB -0.309 29.077 29.460 -0.123 0.000 1.364 185 W HN -0.396 nan 8.180 nan 0.000 0.566 186 P HA 0.154 nan 4.420 nan 0.000 0.274 186 P C -0.065 177.303 177.300 0.114 0.000 1.237 186 P CA 0.044 63.199 63.100 0.092 0.000 0.793 186 P CB 1.077 32.695 31.700 -0.137 0.000 0.977 187 S N 0.540 116.322 115.700 0.138 0.000 2.552 187 S HA 0.072 4.540 4.470 -0.005 0.000 0.289 187 S C 0.545 175.159 174.600 0.023 0.000 1.304 187 S CA 0.070 58.269 58.200 -0.002 0.000 1.063 187 S CB -0.452 62.877 63.200 0.215 0.000 0.848 187 S HN 0.356 nan 8.310 nan 0.000 0.499 188 S N 5.066 120.740 115.700 -0.043 0.000 2.523 188 S HA 0.334 4.802 4.470 -0.005 0.000 0.275 188 S C -1.792 172.923 174.600 0.191 0.000 1.281 188 S CA -0.979 57.249 58.200 0.047 0.000 1.050 188 S CB 0.510 63.707 63.200 -0.005 0.000 0.937 188 S HN 0.543 nan 8.310 nan 0.000 0.492 189 P HA 0.230 nan 4.420 nan 0.000 0.276 189 P C -0.588 176.879 177.300 0.279 0.000 1.252 189 P CA -0.455 62.759 63.100 0.191 0.000 0.802 189 P CB 0.935 32.713 31.700 0.131 0.000 1.035 190 S N -0.250 115.578 115.700 0.212 0.000 2.621 190 S HA 0.243 4.710 4.470 -0.005 0.000 0.302 190 S C 1.232 175.894 174.600 0.103 0.000 1.093 190 S CA -0.852 57.443 58.200 0.159 0.000 1.017 190 S CB 0.815 64.049 63.200 0.056 0.000 1.077 190 S HN 0.140 nan 8.310 nan 0.000 0.517 191 V N 4.256 124.183 119.914 0.021 0.000 2.867 191 V HA -0.101 4.017 4.120 -0.005 0.000 0.260 191 V C 1.827 177.943 176.094 0.037 0.000 1.099 191 V CA 1.615 63.957 62.300 0.070 0.000 1.122 191 V CB -0.786 31.093 31.823 0.093 0.000 0.708 191 V HN 0.754 nan 8.190 nan 0.000 0.490 192 L N -1.025 120.182 121.223 -0.027 0.000 2.418 192 L HA 0.099 4.436 4.340 -0.005 0.000 0.218 192 L C 0.567 177.443 176.870 0.010 0.000 1.125 192 L CA 0.103 54.921 54.840 -0.036 0.000 0.835 192 L CB -0.311 41.685 42.059 -0.106 0.000 0.953 192 L HN 0.290 nan 8.230 nan 0.000 0.454 193 D N 0.868 121.290 120.400 0.036 0.000 2.399 193 D HA 0.026 4.664 4.640 -0.005 0.000 0.241 193 D C -0.157 176.172 176.300 0.047 0.000 1.133 193 D CA 0.166 54.194 54.000 0.048 0.000 0.890 193 D CB 0.651 41.494 40.800 0.070 0.000 1.201 193 D HN -0.080 nan 8.370 nan 0.000 0.432 194 D N 0.768 121.193 120.400 0.041 0.000 2.424 194 D HA 0.028 4.665 4.640 -0.005 0.000 0.244 194 D C 0.698 177.022 176.300 0.041 0.000 1.134 194 D CA 0.382 54.405 54.000 0.038 0.000 0.881 194 D CB 0.134 40.953 40.800 0.031 0.000 1.191 194 D HN 0.406 nan 8.370 nan 0.000 0.445 195 N N -0.559 118.166 118.700 0.042 0.000 2.800 195 N HA -0.221 4.516 4.740 -0.005 0.000 0.250 195 N C -0.553 174.984 175.510 0.045 0.000 1.078 195 N CA 0.369 53.444 53.050 0.042 0.000 0.804 195 N CB -0.539 37.968 38.487 0.033 0.000 1.135 195 N HN 0.461 nan 8.380 nan 0.000 0.565 196 A N 0.666 123.519 122.820 0.055 0.000 2.409 196 A HA 0.530 4.847 4.320 -0.005 0.000 0.262 196 A C 0.403 178.034 177.584 0.079 0.000 1.113 196 A CA 0.015 52.092 52.037 0.067 0.000 0.790 196 A CB 0.710 19.763 19.000 0.089 0.000 1.046 196 A HN 0.077 nan 8.150 nan 0.000 0.496 197 V N 3.597 123.565 119.914 0.091 0.000 2.495 197 V HA 0.434 4.551 4.120 -0.005 0.000 0.298 197 V C -0.190 175.989 176.094 0.142 0.000 1.031 197 V CA -0.528 61.836 62.300 0.107 0.000 0.871 197 V CB 1.634 33.568 31.823 0.185 0.000 0.988 197 V HN 0.643 nan 8.190 nan 0.000 0.432 198 V N 4.545 124.448 119.914 -0.017 0.000 2.459 198 V HA 0.591 4.708 4.120 -0.005 0.000 0.295 198 V C -0.619 175.257 176.094 -0.365 0.000 1.029 198 V CA -0.555 61.742 62.300 -0.005 0.000 0.874 198 V CB 1.540 33.460 31.823 0.162 0.000 0.985 198 V HN 0.844 nan 8.190 nan 0.000 0.438 199 H N 2.199 121.162 119.070 -0.178 0.000 2.717 199 H HA 0.853 5.407 4.556 -0.004 0.000 0.366 199 H C 0.259 175.285 175.328 -0.503 0.000 1.132 199 H CA 0.231 55.860 56.048 -0.697 0.000 1.180 199 H CB 2.286 31.127 29.762 -1.534 0.000 1.678 199 H HN 0.978 nan 8.280 nan 0.000 0.537 200 G N 0.956 109.568 108.800 -0.313 0.000 2.344 200 G HA2 0.386 4.344 3.960 -0.005 0.000 0.282 200 G HA3 0.386 4.344 3.960 -0.005 0.000 0.282 200 G C -1.400 173.541 174.900 0.069 0.000 1.281 200 G CA -0.278 44.871 45.100 0.083 0.000 0.877 200 G HN 0.638 nan 8.290 nan 0.000 0.494 201 M N -1.130 118.606 119.600 0.227 0.000 2.813 201 M HA 0.823 5.301 4.480 -0.005 0.000 0.270 201 M C -1.453 174.799 176.300 -0.080 0.000 1.267 201 M CA -1.043 54.314 55.300 0.095 0.000 0.822 201 M CB 2.415 34.971 32.600 -0.073 0.000 1.671 201 M HN 1.225 nan 8.290 nan 0.000 0.468 202 H N -1.367 117.480 119.070 -0.372 0.000 2.877 202 H HA 0.782 5.335 4.556 -0.004 0.000 0.347 202 H C -1.947 173.094 175.328 -0.478 0.000 1.042 202 H CA -0.878 54.711 56.048 -0.765 0.000 1.276 202 H CB 1.368 29.978 29.762 -1.920 0.000 1.681 202 H HN 0.809 nan 8.280 nan 0.000 0.521 203 R N 2.026 122.386 120.500 -0.235 0.000 2.686 203 R HA 0.469 4.807 4.340 -0.005 0.000 0.286 203 R C -0.750 175.435 176.300 -0.192 0.000 0.969 203 R CA -1.127 54.880 56.100 -0.153 0.000 0.898 203 R CB 2.194 32.453 30.300 -0.069 0.000 1.183 203 R HN 0.686 nan 8.270 nan 0.000 0.456 204 T N 1.322 115.727 114.554 -0.248 0.000 2.888 204 T HA 0.199 4.546 4.350 -0.005 0.000 0.301 204 T C 0.425 174.662 174.700 -0.772 0.000 1.001 204 T CA -0.055 61.774 62.100 -0.451 0.000 1.147 204 T CB 0.926 69.572 68.868 -0.371 0.000 0.931 204 T HN 0.694 nan 8.240 nan 0.000 0.541 205 G N 1.811 110.031 108.800 -0.967 0.000 2.388 205 G HA2 0.604 4.561 3.960 -0.005 0.000 0.330 205 G HA3 0.604 4.561 3.960 -0.005 0.000 0.330 205 G C -0.912 173.374 174.900 -1.023 0.000 1.142 205 G CA -0.794 43.684 45.100 -1.037 0.000 0.908 205 G HN 0.635 nan 8.290 nan 0.000 0.473 206 F N 1.637 121.514 119.950 -0.123 0.000 2.350 206 F HA 0.636 5.160 4.527 -0.005 0.000 0.365 206 F C 0.937 176.761 175.800 0.039 0.000 1.122 206 F CA 0.239 58.211 58.000 -0.047 0.000 1.139 206 F CB 1.501 40.468 39.000 -0.055 0.000 1.220 206 F HN 0.886 nan 8.300 nan 0.000 0.499 207 G N 2.355 111.265 108.800 0.183 0.000 2.351 207 G HA2 -0.024 3.933 3.960 -0.005 0.000 0.353 207 G HA3 -0.024 3.933 3.960 -0.005 0.000 0.353 207 G C -1.732 173.294 174.900 0.210 0.000 1.358 207 G CA -1.447 43.752 45.100 0.165 0.000 0.995 207 G HN 0.605 nan 8.290 nan 0.000 0.611 208 N N 0.552 119.323 118.700 0.117 0.000 2.454 208 N HA 0.182 4.919 4.740 -0.005 0.000 0.254 208 N C 1.805 177.260 175.510 -0.091 0.000 1.228 208 N CA 0.476 53.563 53.050 0.061 0.000 0.900 208 N CB 0.306 38.816 38.487 0.038 0.000 1.089 208 N HN 0.738 nan 8.380 nan 0.000 0.449 209 W N 4.261 125.464 121.300 -0.162 0.000 2.374 209 W HA -0.144 4.514 4.660 -0.004 0.000 0.288 209 W C 0.921 177.310 176.519 -0.216 0.000 1.218 209 W CA 0.524 57.698 57.345 -0.286 0.000 1.245 209 W CB -0.577 28.843 29.460 -0.066 0.000 1.126 209 W HN 0.553 nan 8.180 nan 0.000 0.545 210 R N 0.401 120.203 120.500 -1.163 0.000 2.081 210 R HA -0.158 4.179 4.340 -0.005 0.000 0.235 210 R C 2.208 178.254 176.300 -0.423 0.000 1.131 210 R CA 2.045 57.546 56.100 -0.998 0.000 0.960 210 R CB -0.588 29.127 30.300 -0.976 0.000 0.856 210 R HN 0.106 nan 8.270 nan 0.000 0.436 211 I N 0.746 121.078 120.570 -0.396 0.000 2.315 211 I HA -0.191 3.976 4.170 -0.005 0.000 0.248 211 I C 2.369 178.239 176.117 -0.411 0.000 1.117 211 I CA 1.239 62.291 61.300 -0.413 0.000 1.404 211 I CB -0.648 37.120 38.000 -0.385 0.000 1.071 211 I HN 0.152 nan 8.210 nan 0.000 0.419 212 A N -0.831 121.726 122.820 -0.439 0.000 1.873 212 A HA -0.252 4.065 4.320 -0.005 0.000 0.215 212 A C 2.561 179.695 177.584 -0.749 0.000 1.186 212 A CA 1.645 53.405 52.037 -0.462 0.000 0.616 212 A CB -1.466 17.235 19.000 -0.497 0.000 0.823 212 A HN 0.557 nan 8.150 nan 0.000 0.442 213 C N 0.229 118.982 119.300 -0.910 0.000 2.413 213 C HA -0.152 4.305 4.460 -0.005 0.000 0.277 213 C C 2.547 177.056 174.990 -0.801 0.000 1.228 213 C CA 1.732 59.985 59.018 -1.276 0.000 1.731 213 C CB -1.427 26.080 27.740 -0.387 0.000 2.042 213 C HN 0.696 nan 8.230 nan 0.000 0.468 214 E N 0.292 120.136 120.200 -0.595 0.000 2.204 214 E HA -0.213 4.134 4.350 -0.005 0.000 0.195 214 E C 2.066 178.110 176.600 -0.927 0.000 0.990 214 E CA 1.259 57.155 56.400 -0.840 0.000 0.821 214 E CB -0.492 28.939 29.700 -0.449 0.000 0.750 214 E HN 0.774 nan 8.360 nan 0.000 0.477 215 N N 1.042 119.352 118.700 -0.650 0.000 2.270 215 N HA -0.119 4.618 4.740 -0.005 0.000 0.181 215 N C 2.039 177.285 175.510 -0.441 0.000 1.016 215 N CA 1.228 53.953 53.050 -0.542 0.000 0.870 215 N CB -0.111 38.119 38.487 -0.429 0.000 0.979 215 N HN 0.131 nan 8.380 nan 0.000 0.431 216 G N 0.705 109.268 108.800 -0.394 0.000 2.469 216 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.219 216 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.219 216 G C 1.039 175.942 174.900 0.005 0.000 1.150 216 G CA 1.145 46.215 45.100 -0.050 0.000 0.763 216 G HN 0.567 nan 8.290 nan 0.000 0.561 217 F N 0.003 119.859 119.950 -0.157 0.000 2.668 217 F HA 0.454 4.978 4.527 -0.005 0.000 0.301 217 F C -0.017 175.726 175.800 -0.096 0.000 1.106 217 F CA -1.626 56.294 58.000 -0.133 0.000 1.289 217 F CB -0.460 38.426 39.000 -0.189 0.000 1.006 217 F HN -0.058 nan 8.300 nan 0.000 0.535 218 D N 1.416 121.639 120.400 -0.295 0.000 2.458 218 D HA 0.012 4.649 4.640 -0.005 0.000 0.243 218 D C 0.991 177.333 176.300 0.070 0.000 1.146 218 D CA 0.319 54.219 54.000 -0.165 0.000 0.877 218 D CB 0.710 41.359 40.800 -0.251 0.000 1.176 218 D HN 0.159 nan 8.370 nan 0.000 0.461 219 N N 2.510 121.226 118.700 0.028 0.000 2.424 219 N HA 0.053 4.790 4.740 -0.005 0.000 0.178 219 N C -0.452 175.072 175.510 0.023 0.000 1.060 219 N CA 0.198 53.224 53.050 -0.040 0.000 0.901 219 N CB 0.530 38.859 38.487 -0.263 0.000 0.979 219 N HN 0.364 nan 8.380 nan 0.000 0.451 220 A N 1.429 124.319 122.820 0.117 0.000 2.815 220 A HA 0.305 4.622 4.320 -0.005 0.000 0.318 220 A C -0.707 176.966 177.584 0.149 0.000 1.186 220 A CA -0.667 51.425 52.037 0.092 0.000 0.754 220 A CB -0.163 18.895 19.000 0.096 0.000 1.151 220 A HN 0.363 nan 8.150 nan 0.000 0.452 221 H N 1.796 120.874 119.070 0.014 0.000 2.825 221 H HA 0.194 4.747 4.556 -0.005 0.000 0.226 221 H C 0.428 175.765 175.328 0.015 0.000 1.414 221 H CA -0.299 55.742 56.048 -0.011 0.000 1.198 221 H CB -0.716 29.009 29.762 -0.061 0.000 2.013 221 H HN 0.496 nan 8.280 nan 0.000 0.530 222 I N 0.899 121.449 120.570 -0.033 0.000 2.208 222 I HA -0.272 3.896 4.170 -0.005 0.000 0.245 222 I C 1.535 177.661 176.117 0.014 0.000 1.097 222 I CA 1.062 62.360 61.300 -0.003 0.000 1.363 222 I CB 0.133 38.150 38.000 0.028 0.000 1.051 222 I HN 0.321 nan 8.210 nan 0.000 0.413 223 L N 0.062 121.292 121.223 0.013 0.000 2.127 223 L HA -0.231 4.107 4.340 -0.005 0.000 0.211 223 L C 2.464 179.310 176.870 -0.040 0.000 1.089 223 L CA 0.931 55.772 54.840 0.002 0.000 0.757 223 L CB -0.639 41.422 42.059 0.002 0.000 0.899 223 L HN 0.175 nan 8.230 nan 0.000 0.434 224 V N -1.163 118.696 119.914 -0.092 0.000 2.515 224 V HA -0.238 3.879 4.120 -0.005 0.000 0.250 224 V C 1.978 177.825 176.094 -0.411 0.000 1.058 224 V CA 1.514 63.665 62.300 -0.248 0.000 1.064 224 V CB -0.604 31.049 31.823 -0.283 0.000 0.675 224 V HN 0.505 nan 8.190 nan 0.000 0.461 225 H N -0.148 118.867 119.070 -0.092 0.000 2.827 225 H HA 0.121 4.674 4.556 -0.005 0.000 0.269 225 H C 2.095 177.423 175.328 -0.001 0.000 1.031 225 H CA 0.509 56.479 56.048 -0.130 0.000 1.202 225 H CB 0.228 29.815 29.762 -0.291 0.000 1.511 225 H HN 0.567 nan 8.280 nan 0.000 0.517 226 K N 0.920 121.383 120.400 0.105 0.000 2.127 226 K HA -0.177 4.140 4.320 -0.005 0.000 0.208 226 K C 0.496 177.165 176.600 0.114 0.000 1.047 226 K CA 2.086 58.435 56.287 0.104 0.000 0.927 226 K CB 0.007 32.563 32.500 0.095 0.000 0.716 226 K HN -0.008 nan 8.250 nan 0.000 0.450 227 D N 0.548 121.034 120.400 0.144 0.000 2.340 227 D HA 0.036 4.673 4.640 -0.005 0.000 0.220 227 D C -0.254 176.178 176.300 0.220 0.000 1.039 227 D CA 0.059 54.207 54.000 0.248 0.000 0.866 227 D CB -0.171 40.716 40.800 0.145 0.000 0.913 227 D HN 0.191 nan 8.370 nan 0.000 0.523 228 N N 0.634 119.421 118.700 0.145 0.000 2.407 228 N HA -0.037 4.701 4.740 -0.005 0.000 0.250 228 N C 1.330 176.925 175.510 0.142 0.000 1.236 228 N CA 0.355 53.508 53.050 0.172 0.000 0.879 228 N CB 0.782 39.434 38.487 0.274 0.000 1.088 228 N HN -0.077 nan 8.380 nan 0.000 0.450 229 T N 1.721 116.366 114.554 0.152 0.000 2.684 229 T HA -0.162 4.186 4.350 -0.005 0.000 0.267 229 T C 1.874 176.584 174.700 0.016 0.000 1.036 229 T CA 0.741 62.912 62.100 0.119 0.000 1.148 229 T CB -0.171 68.742 68.868 0.075 0.000 0.863 229 T HN 0.574 nan 8.240 nan 0.000 0.436 230 I N 1.101 121.665 120.570 -0.010 0.000 2.264 230 I HA -0.193 3.974 4.170 -0.005 0.000 0.248 230 I C 2.190 178.040 176.117 -0.445 0.000 1.111 230 I CA 1.184 62.366 61.300 -0.196 0.000 1.382 230 I CB -0.119 37.808 38.000 -0.122 0.000 1.060 230 I HN 0.061 nan 8.210 nan 0.000 0.418 231 V N 0.748 120.535 119.914 -0.213 0.000 2.392 231 V HA -0.329 3.788 4.120 -0.005 0.000 0.249 231 V C 2.114 178.007 176.094 -0.334 0.000 1.059 231 V CA 2.472 64.663 62.300 -0.182 0.000 1.051 231 V CB -1.101 30.698 31.823 -0.040 0.000 0.658 231 V HN 0.556 nan 8.190 nan 0.000 0.455 232 H N -0.555 118.475 119.070 -0.067 0.000 2.465 232 H HA 0.225 4.778 4.556 -0.005 0.000 0.289 232 H C 2.216 177.465 175.328 -0.131 0.000 1.022 232 H CA 0.910 56.921 56.048 -0.061 0.000 1.340 232 H CB -0.111 29.643 29.762 -0.014 0.000 1.437 232 H HN 0.429 nan 8.280 nan 0.000 0.539 233 A N 0.918 123.681 122.820 -0.094 0.000 1.969 233 A HA -0.100 4.217 4.320 -0.005 0.000 0.218 233 A C 1.781 179.222 177.584 -0.239 0.000 1.169 233 A CA 1.163 53.117 52.037 -0.139 0.000 0.635 233 A CB -0.079 18.830 19.000 -0.151 0.000 0.810 233 A HN 0.216 nan 8.150 nan 0.000 0.445 234 M N -0.304 119.012 119.600 -0.473 0.000 2.495 234 M HA 0.089 4.566 4.480 -0.005 0.000 0.237 234 M C -0.324 175.756 176.300 -0.367 0.000 1.131 234 M CA 0.152 55.087 55.300 -0.607 0.000 1.032 234 M CB -0.850 30.893 32.600 -1.428 0.000 1.513 234 M HN 0.349 nan 8.290 nan 0.000 0.488 235 D N -0.165 120.123 120.400 -0.186 0.000 2.837 235 D HA -0.183 4.454 4.640 -0.005 0.000 0.230 235 D C -0.698 175.696 176.300 0.156 0.000 1.152 235 D CA 0.676 54.684 54.000 0.012 0.000 0.736 235 D CB -0.974 39.846 40.800 0.034 0.000 1.084 235 D HN 0.331 nan 8.370 nan 0.000 0.429 236 W N -0.131 121.187 121.300 0.029 0.000 2.150 236 W HA 0.413 5.071 4.660 -0.005 0.000 0.341 236 W C 0.821 177.366 176.519 0.044 0.000 1.276 236 W CA -0.484 56.880 57.345 0.030 0.000 1.238 236 W CB 0.532 30.008 29.460 0.026 0.000 1.128 236 W HN -0.275 nan 8.180 nan 0.000 0.581 237 V N 5.101 125.183 119.914 0.280 0.000 2.380 237 V HA 0.187 4.305 4.120 -0.005 0.000 0.272 237 V C 0.196 176.371 176.094 0.135 0.000 1.011 237 V CA -0.862 61.546 62.300 0.179 0.000 0.826 237 V CB 0.190 32.096 31.823 0.138 0.000 1.040 237 V HN 0.273 nan 8.190 nan 0.000 0.441 238 L N 6.232 127.536 121.223 0.136 0.000 2.452 238 L HA 0.414 4.751 4.340 -0.005 0.000 0.267 238 L C -1.723 175.191 176.870 0.074 0.000 1.188 238 L CA -1.330 53.566 54.840 0.095 0.000 0.821 238 L CB 0.589 42.713 42.059 0.108 0.000 1.102 238 L HN 0.355 nan 8.230 nan 0.000 0.470 239 P HA 0.179 nan 4.420 nan 0.000 0.281 239 P C 0.615 177.941 177.300 0.044 0.000 1.249 239 P CA -0.616 62.512 63.100 0.046 0.000 0.810 239 P CB 1.327 33.045 31.700 0.031 0.000 1.008 240 L N 0.026 121.276 121.223 0.045 0.000 2.261 240 L HA 0.056 4.393 4.340 -0.005 0.000 0.216 240 L C 1.418 178.314 176.870 0.042 0.000 1.114 240 L CA 1.577 56.443 54.840 0.043 0.000 0.777 240 L CB -0.768 41.315 42.059 0.041 0.000 0.910 240 L HN 0.687 nan 8.230 nan 0.000 0.440 241 G N -1.064 107.763 108.800 0.044 0.000 2.322 241 G HA2 0.395 4.353 3.960 -0.005 0.000 0.295 241 G HA3 0.395 4.353 3.960 -0.005 0.000 0.295 241 G C -1.936 173.004 174.900 0.067 0.000 1.369 241 G CA -0.801 44.332 45.100 0.054 0.000 0.821 241 G HN -0.129 nan 8.290 nan 0.000 0.536 242 L N 0.460 121.748 121.223 0.108 0.000 2.381 242 L HA 0.664 5.001 4.340 -0.005 0.000 0.274 242 L C -0.757 176.323 176.870 0.350 0.000 0.988 242 L CA -0.911 54.041 54.840 0.187 0.000 0.824 242 L CB 1.734 43.863 42.059 0.118 0.000 1.263 242 L HN 0.627 nan 8.230 nan 0.000 0.410 243 L N 2.723 124.114 121.223 0.279 0.000 2.354 243 L HA 0.794 5.132 4.340 -0.005 0.000 0.269 243 L C -2.644 174.163 176.870 -0.105 0.000 1.005 243 L CA -2.188 52.746 54.840 0.158 0.000 0.819 243 L CB 0.779 42.875 42.059 0.061 0.000 1.311 243 L HN 0.219 nan 8.230 nan 0.000 0.423 244 P HA 0.124 nan 4.420 nan 0.000 0.271 244 P C 0.119 177.194 177.300 -0.375 0.000 1.216 244 P CA -0.146 62.462 63.100 -0.820 0.000 0.771 244 P CB 1.165 32.362 31.700 -0.837 0.000 0.864 245 T N -1.274 113.084 114.554 -0.327 0.000 3.014 245 T HA 0.152 4.499 4.350 -0.005 0.000 0.250 245 T C 0.782 175.397 174.700 -0.142 0.000 1.060 245 T CA 0.175 62.173 62.100 -0.170 0.000 1.040 245 T CB -0.185 68.614 68.868 -0.115 0.000 0.971 245 T HN 0.580 nan 8.240 nan 0.000 0.497 246 S N -0.484 115.109 115.700 -0.178 0.000 2.638 246 S HA 0.482 4.949 4.470 -0.005 0.000 0.274 246 S C 0.001 174.538 174.600 -0.104 0.000 1.157 246 S CA -0.567 57.566 58.200 -0.111 0.000 0.826 246 S CB 1.657 64.809 63.200 -0.080 0.000 1.139 246 S HN -0.110 nan 8.310 nan 0.000 0.474 247 D N 0.819 121.190 120.400 -0.049 0.000 2.178 247 D HA -0.067 4.570 4.640 -0.005 0.000 0.202 247 D C 0.611 176.925 176.300 0.023 0.000 0.974 247 D CA 1.678 55.669 54.000 -0.015 0.000 0.841 247 D CB -0.197 40.605 40.800 0.004 0.000 0.953 247 D HN 0.739 nan 8.370 nan 0.000 0.478 248 D N -0.306 120.117 120.400 0.038 0.000 2.561 248 D HA -0.033 4.604 4.640 -0.005 0.000 0.232 248 D C 1.642 178.076 176.300 0.223 0.000 1.198 248 D CA -0.206 53.868 54.000 0.124 0.000 0.826 248 D CB -1.351 39.511 40.800 0.103 0.000 0.992 248 D HN 0.283 nan 8.370 nan 0.000 0.490 249 C N -0.919 118.457 119.300 0.126 0.000 2.449 249 C HA 0.311 4.769 4.460 -0.005 0.000 0.283 249 C C 0.784 176.098 174.990 0.541 0.000 1.453 249 C CA -0.586 58.535 59.018 0.171 0.000 1.779 249 C CB -1.407 26.056 27.740 -0.461 0.000 1.779 249 C HN 0.355 nan 8.230 nan 0.000 0.546 250 I N 0.763 121.564 120.570 0.385 0.000 2.647 250 I HA 0.590 4.758 4.170 -0.005 0.000 0.295 250 I C -0.159 176.078 176.117 0.199 0.000 1.078 250 I CA -0.544 60.898 61.300 0.236 0.000 1.048 250 I CB 1.875 40.008 38.000 0.221 0.000 1.239 250 I HN 0.109 nan 8.210 nan 0.000 0.421 251 A N 5.871 128.702 122.820 0.018 0.000 2.287 251 A HA 0.734 5.052 4.320 -0.005 0.000 0.317 251 A C -0.689 176.937 177.584 0.070 0.000 1.220 251 A CA -0.505 51.620 52.037 0.148 0.000 0.835 251 A CB 0.992 20.147 19.000 0.257 0.000 1.180 251 A HN 0.423 nan 8.150 nan 0.000 0.500 252 V N 3.345 123.330 119.914 0.118 0.000 2.432 252 V HA 0.361 4.478 4.120 -0.005 0.000 0.275 252 V C -0.069 176.084 176.094 0.099 0.000 1.043 252 V CA -0.364 62.001 62.300 0.110 0.000 0.925 252 V CB 1.327 33.226 31.823 0.127 0.000 0.985 252 V HN 0.594 nan 8.190 nan 0.000 0.466 253 V N 4.792 124.768 119.914 0.103 0.000 2.384 253 V HA 0.443 4.560 4.120 -0.005 0.000 0.287 253 V C 0.277 176.340 176.094 -0.051 0.000 1.020 253 V CA -0.362 61.983 62.300 0.075 0.000 0.850 253 V CB 1.377 33.310 31.823 0.184 0.000 0.987 253 V HN 1.032 nan 8.190 nan 0.000 0.436 254 E N 1.384 121.486 120.200 -0.163 0.000 2.810 254 E HA 0.182 4.529 4.350 -0.005 0.000 0.214 254 E C -0.655 175.619 176.600 -0.542 0.000 0.980 254 E CA -0.509 55.584 56.400 -0.512 0.000 1.159 254 E CB 0.619 30.125 29.700 -0.323 0.000 1.047 254 E HN 0.690 nan 8.360 nan 0.000 0.484 255 D N 2.104 122.330 120.400 -0.289 0.000 2.378 255 D HA -0.076 4.561 4.640 -0.005 0.000 0.238 255 D C 1.097 177.216 176.300 -0.302 0.000 1.180 255 D CA 0.309 54.179 54.000 -0.217 0.000 0.895 255 D CB 0.738 41.462 40.800 -0.127 0.000 1.192 255 D HN 0.142 nan 8.370 nan 0.000 0.438 256 D N -0.384 119.906 120.400 -0.184 0.000 2.183 256 D HA -0.171 4.466 4.640 -0.005 0.000 0.203 256 D C 0.257 176.429 176.300 -0.213 0.000 0.969 256 D CA 0.555 54.464 54.000 -0.152 0.000 0.842 256 D CB 0.062 40.857 40.800 -0.008 0.000 0.957 256 D HN 0.275 nan 8.370 nan 0.000 0.484 257 D N 0.484 120.779 120.400 -0.176 0.000 2.500 257 D HA 0.433 5.070 4.640 -0.005 0.000 0.219 257 D C 0.084 176.214 176.300 -0.283 0.000 1.137 257 D CA 0.070 53.958 54.000 -0.186 0.000 0.946 257 D CB 0.418 41.214 40.800 -0.007 0.000 1.022 257 D HN 0.309 nan 8.370 nan 0.000 0.518 258 G N 2.982 111.384 108.800 -0.663 0.000 2.361 258 G HA2 0.050 4.007 3.960 -0.005 0.000 0.305 258 G HA3 0.050 4.007 3.960 -0.005 0.000 0.305 258 G C -3.193 171.478 174.900 -0.381 0.000 1.367 258 G CA -1.016 43.867 45.100 -0.360 0.000 0.951 258 G HN 0.150 nan 8.290 nan 0.000 0.615 259 P HA 0.321 nan 4.420 nan 0.000 0.272 259 P C -0.774 176.399 177.300 -0.211 0.000 1.223 259 P CA -0.124 62.813 63.100 -0.271 0.000 0.784 259 P CB 0.542 31.925 31.700 -0.527 0.000 0.923 260 K N 2.324 122.611 120.400 -0.188 0.000 2.316 260 K HA 0.692 5.009 4.320 -0.005 0.000 0.267 260 K C 0.376 176.959 176.600 -0.028 0.000 1.025 260 K CA -0.245 55.940 56.287 -0.169 0.000 0.896 260 K CB 1.294 33.671 32.500 -0.205 0.000 1.124 260 K HN 0.759 nan 8.250 nan 0.000 0.451 261 G N 1.575 110.427 108.800 0.085 0.000 2.500 261 G HA2 0.539 4.497 3.960 -0.005 0.000 0.299 261 G HA3 0.539 4.497 3.960 -0.005 0.000 0.299 261 G C -1.415 173.628 174.900 0.237 0.000 1.242 261 G CA -0.795 44.404 45.100 0.164 0.000 0.859 261 G HN 0.445 nan 8.290 nan 0.000 0.481 262 M N -1.495 118.204 119.600 0.165 0.000 2.501 262 M HA 0.880 5.357 4.480 -0.005 0.000 0.293 262 M C -1.292 174.956 176.300 -0.086 0.000 1.192 262 M CA -1.066 54.263 55.300 0.049 0.000 0.886 262 M CB 2.551 35.167 32.600 0.027 0.000 1.710 262 M HN 0.581 nan 8.290 nan 0.000 0.457 263 M N 2.726 122.146 119.600 -0.301 0.000 2.243 263 M HA 0.439 4.917 4.480 -0.005 0.000 0.324 263 M C -1.535 174.442 176.300 -0.539 0.000 1.031 263 M CA -0.021 54.941 55.300 -0.562 0.000 0.949 263 M CB 2.107 34.014 32.600 -1.155 0.000 1.615 263 M HN 0.775 nan 8.290 nan 0.000 0.430 264 Q N 4.047 123.626 119.800 -0.367 0.000 2.303 264 Q HA 0.215 4.552 4.340 -0.005 0.000 0.257 264 Q C -1.100 174.816 176.000 -0.140 0.000 0.941 264 Q CA -0.009 55.680 55.803 -0.191 0.000 0.931 264 Q CB 0.773 29.401 28.738 -0.183 0.000 1.215 264 Q HN 0.813 nan 8.270 nan 0.000 0.437 265 W N 4.324 125.795 121.300 0.285 0.000 1.224 265 W HA 0.115 4.772 4.660 -0.004 0.000 0.503 265 W C -0.166 176.517 176.519 0.275 0.000 0.592 265 W CA -0.476 57.040 57.345 0.286 0.000 2.414 265 W CB -0.326 29.313 29.460 0.299 0.000 1.352 265 W HN 0.373 nan 8.180 nan 0.000 0.226 266 L N 1.252 122.593 121.223 0.197 0.000 2.467 266 L HA 0.101 4.438 4.340 -0.005 0.000 0.270 266 L C 0.757 177.799 176.870 0.287 0.000 1.205 266 L CA -0.539 54.290 54.840 -0.019 0.000 0.828 266 L CB -0.046 41.869 42.059 -0.239 0.000 1.101 266 L HN 0.247 nan 8.230 nan 0.000 0.479 267 F N -0.545 119.467 119.950 0.104 0.000 3.074 267 F HA -0.254 4.270 4.527 -0.005 0.000 0.287 267 F C 0.667 176.548 175.800 0.135 0.000 0.932 267 F CA 0.903 58.981 58.000 0.130 0.000 0.995 267 F CB -1.923 37.176 39.000 0.167 0.000 0.966 267 F HN 0.755 nan 8.300 nan 0.000 0.721 268 T N -5.812 108.892 114.554 0.250 0.000 2.669 268 T HA 0.456 4.804 4.350 -0.005 0.000 0.283 268 T C 0.461 175.247 174.700 0.144 0.000 1.019 268 T CA -0.118 62.090 62.100 0.181 0.000 1.039 268 T CB 1.708 70.692 68.868 0.192 0.000 1.374 268 T HN -0.132 nan 8.240 nan 0.000 0.523 269 D N -0.375 120.071 120.400 0.077 0.000 2.269 269 D HA 0.074 4.711 4.640 -0.005 0.000 0.208 269 D C 1.717 178.036 176.300 0.032 0.000 0.963 269 D CA 0.782 54.806 54.000 0.041 0.000 0.864 269 D CB 0.061 40.859 40.800 -0.003 0.000 0.936 269 D HN 0.491 nan 8.370 nan 0.000 0.505 270 K N -0.974 119.460 120.400 0.057 0.000 2.442 270 K HA -0.039 4.278 4.320 -0.005 0.000 0.198 270 K C -0.358 176.118 176.600 -0.207 0.000 1.042 270 K CA 0.452 56.714 56.287 -0.043 0.000 0.958 270 K CB 0.209 32.738 32.500 0.048 0.000 0.766 270 K HN 0.224 nan 8.250 nan 0.000 0.474 271 W N 0.687 122.002 121.300 0.025 0.000 2.587 271 W HA 0.396 5.053 4.660 -0.005 0.000 0.324 271 W C -0.999 175.488 176.519 -0.054 0.000 1.008 271 W CA -0.699 56.637 57.345 -0.015 0.000 1.265 271 W CB 1.386 30.819 29.460 -0.046 0.000 1.328 271 W HN -0.164 nan 8.180 nan 0.000 0.432 272 A N 5.922 128.825 122.820 0.138 0.000 2.304 272 A HA 0.769 5.086 4.320 -0.005 0.000 0.323 272 A C -2.390 175.241 177.584 0.077 0.000 1.195 272 A CA -1.697 50.386 52.037 0.077 0.000 0.826 272 A CB 0.620 19.641 19.000 0.035 0.000 1.184 272 A HN 0.308 nan 8.150 nan 0.000 0.496 273 P HA 0.235 nan 4.420 nan 0.000 0.276 273 P C -0.551 176.774 177.300 0.041 0.000 1.230 273 P CA -0.016 63.104 63.100 0.033 0.000 0.776 273 P CB 1.175 32.881 31.700 0.010 0.000 0.888 274 V N 5.057 124.998 119.914 0.046 0.000 2.406 274 V HA 0.049 4.166 4.120 -0.005 0.000 0.272 274 V C 1.419 177.536 176.094 0.040 0.000 1.043 274 V CA 0.026 62.351 62.300 0.042 0.000 0.915 274 V CB 0.721 32.571 31.823 0.045 0.000 0.988 274 V HN 0.421 nan 8.190 nan 0.000 0.466 275 L N 4.255 125.500 121.223 0.037 0.000 2.616 275 L HA 0.334 4.671 4.340 -0.005 0.000 0.229 275 L C 0.834 177.725 176.870 0.036 0.000 1.110 275 L CA 0.612 55.475 54.840 0.038 0.000 0.884 275 L CB -0.202 41.880 42.059 0.038 0.000 1.115 275 L HN 0.904 nan 8.230 nan 0.000 0.481 276 E N -1.808 118.412 120.200 0.032 0.000 2.423 276 E HA 0.404 4.751 4.350 -0.005 0.000 0.280 276 E C -1.130 175.486 176.600 0.026 0.000 1.030 276 E CA -0.889 55.528 56.400 0.029 0.000 0.812 276 E CB 1.318 31.034 29.700 0.026 0.000 1.313 276 E HN -0.057 nan 8.360 nan 0.000 0.456 277 N N 0.532 119.246 118.700 0.024 0.000 2.577 277 N HA 0.100 4.837 4.740 -0.005 0.000 0.275 277 N C 0.102 175.622 175.510 0.018 0.000 1.091 277 N CA -0.151 52.911 53.050 0.021 0.000 0.843 277 N CB 1.283 39.782 38.487 0.021 0.000 1.295 277 N HN 0.517 nan 8.380 nan 0.000 0.530 278 Q N 0.665 120.475 119.800 0.016 0.000 2.124 278 Q HA -0.222 4.116 4.340 -0.005 0.000 0.202 278 Q C 0.936 176.944 176.000 0.012 0.000 0.977 278 Q CA 1.317 57.129 55.803 0.014 0.000 0.850 278 Q CB 0.106 28.851 28.738 0.013 0.000 0.901 278 Q HN 0.656 nan 8.270 nan 0.000 0.429 279 E N 1.183 121.390 120.200 0.012 0.000 2.051 279 E HA -0.139 4.209 4.350 -0.005 0.000 0.192 279 E C 1.597 178.203 176.600 0.009 0.000 0.991 279 E CA 1.127 57.533 56.400 0.010 0.000 0.799 279 E CB -0.093 29.613 29.700 0.009 0.000 0.748 279 E HN 0.311 nan 8.360 nan 0.000 0.449 280 L N -1.175 120.054 121.223 0.011 0.000 2.558 280 L HA 0.279 4.616 4.340 -0.005 0.000 0.225 280 L C 1.278 178.156 176.870 0.012 0.000 1.128 280 L CA 0.279 55.126 54.840 0.011 0.000 0.868 280 L CB -0.105 41.961 42.059 0.012 0.000 1.006 280 L HN 0.418 nan 8.230 nan 0.000 0.454 281 G N 1.218 110.026 108.800 0.014 0.000 2.198 281 G HA2 -0.262 3.696 3.960 -0.005 0.000 0.257 281 G HA3 -0.262 3.696 3.960 -0.005 0.000 0.257 281 G C -0.009 174.902 174.900 0.018 0.000 1.042 281 G CA -0.093 45.015 45.100 0.015 0.000 0.791 281 G HN 0.229 nan 8.290 nan 0.000 0.502 282 L N -0.589 120.646 121.223 0.020 0.000 2.343 282 L HA 0.800 5.137 4.340 -0.005 0.000 0.275 282 L C 0.448 177.334 176.870 0.027 0.000 1.056 282 L CA -0.750 54.105 54.840 0.025 0.000 0.804 282 L CB 1.967 44.042 42.059 0.026 0.000 1.203 282 L HN 0.193 nan 8.230 nan 0.000 0.440 283 K N 2.058 122.476 120.400 0.031 0.000 2.587 283 K HA 0.477 4.794 4.320 -0.005 0.000 0.256 283 K C -2.006 174.617 176.600 0.039 0.000 0.974 283 K CA -0.500 55.807 56.287 0.032 0.000 0.855 283 K CB 2.208 34.725 32.500 0.029 0.000 1.292 283 K HN 0.342 nan 8.250 nan 0.000 0.444 284 V N 3.808 123.747 119.914 0.042 0.000 2.547 284 V HA 0.477 4.594 4.120 -0.005 0.000 0.299 284 V C -0.504 175.619 176.094 0.048 0.000 1.040 284 V CA -0.479 61.850 62.300 0.050 0.000 0.913 284 V CB 1.565 33.421 31.823 0.055 0.000 0.992 284 V HN 0.890 nan 8.190 nan 0.000 0.449 285 E N 2.092 122.323 120.200 0.052 0.000 2.367 285 E HA 0.648 4.995 4.350 -0.005 0.000 0.273 285 E C 0.202 176.836 176.600 0.057 0.000 0.903 285 E CA -0.725 55.705 56.400 0.050 0.000 0.764 285 E CB 2.010 31.735 29.700 0.043 0.000 1.252 285 E HN 1.052 nan 8.360 nan 0.000 0.446 286 G N 2.192 111.026 108.800 0.056 0.000 2.351 286 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.297 286 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.297 286 G C 0.069 175.012 174.900 0.073 0.000 1.054 286 G CA 0.490 45.627 45.100 0.062 0.000 1.123 286 G HN 0.610 nan 8.290 nan 0.000 0.512 287 L N -1.880 119.386 121.223 0.071 0.000 2.455 287 L HA 0.750 5.087 4.340 -0.005 0.000 0.272 287 L C 0.353 177.268 176.870 0.076 0.000 1.174 287 L CA -0.366 54.520 54.840 0.076 0.000 0.869 287 L CB 0.919 43.019 42.059 0.067 0.000 1.130 287 L HN 0.182 nan 8.230 nan 0.000 0.474 288 K N 2.370 122.824 120.400 0.091 0.000 2.422 288 K HA 0.842 5.160 4.320 -0.005 0.000 0.251 288 K C -0.429 176.182 176.600 0.019 0.000 0.933 288 K CA -0.245 56.097 56.287 0.093 0.000 0.798 288 K CB 2.202 34.804 32.500 0.171 0.000 1.238 288 K HN 0.986 nan 8.250 nan 0.000 0.428 289 G N 2.211 110.925 108.800 -0.144 0.000 2.450 289 G HA2 0.314 4.271 3.960 -0.005 0.000 0.273 289 G HA3 0.314 4.271 3.960 -0.005 0.000 0.273 289 G C -1.575 173.002 174.900 -0.539 0.000 1.221 289 G CA -0.761 43.978 45.100 -0.602 0.000 0.900 289 G HN 0.461 nan 8.290 nan 0.000 0.483 290 R N -0.184 119.980 120.500 -0.559 0.000 2.778 290 R HA 0.479 4.816 4.340 -0.005 0.000 0.277 290 R C -1.103 174.979 176.300 -0.363 0.000 0.977 290 R CA -0.901 54.983 56.100 -0.360 0.000 0.950 290 R CB 1.548 31.717 30.300 -0.219 0.000 1.165 290 R HN 0.541 nan 8.270 nan 0.000 0.474 291 H N 2.278 121.094 119.070 -0.423 0.000 2.527 291 H HA 0.266 4.819 4.556 -0.005 0.000 0.321 291 H C -0.597 174.266 175.328 -0.775 0.000 1.087 291 H CA 0.050 55.495 56.048 -1.006 0.000 1.337 291 H CB 0.811 30.258 29.762 -0.525 0.000 1.440 291 H HN 0.556 nan 8.280 nan 0.000 0.490 292 Y N 0.009 119.814 120.300 -0.825 0.000 2.713 292 Y HA 0.594 5.141 4.550 -0.005 0.000 0.335 292 Y C -1.263 174.350 175.900 -0.479 0.000 1.222 292 Y CA -1.350 56.316 58.100 -0.724 0.000 1.061 292 Y CB 1.661 39.939 38.460 -0.304 0.000 1.314 292 Y HN 0.500 nan 8.280 nan 0.000 0.453 293 R N 1.115 121.425 120.500 -0.318 0.000 2.548 293 R HA 0.630 4.967 4.340 -0.005 0.000 0.280 293 R C -1.686 174.584 176.300 -0.050 0.000 1.061 293 R CA -0.423 55.616 56.100 -0.101 0.000 0.915 293 R CB 2.025 32.376 30.300 0.085 0.000 1.210 293 R HN 1.056 nan 8.270 nan 0.000 0.442 294 T N 0.161 114.690 114.554 -0.042 0.000 2.888 294 T HA 0.743 5.090 4.350 -0.005 0.000 0.284 294 T C -0.337 174.290 174.700 -0.121 0.000 1.017 294 T CA -0.658 61.400 62.100 -0.070 0.000 1.022 294 T CB 1.684 70.532 68.868 -0.033 0.000 1.013 294 T HN 0.594 nan 8.240 nan 0.000 0.465 295 S N 0.308 115.928 115.700 -0.133 0.000 2.596 295 S HA 0.792 5.259 4.470 -0.005 0.000 0.270 295 S C -1.301 173.150 174.600 -0.248 0.000 1.155 295 S CA -0.878 57.215 58.200 -0.179 0.000 0.827 295 S CB 1.707 64.857 63.200 -0.083 0.000 1.130 295 S HN 1.304 nan 8.310 nan 0.000 0.467 296 V N 1.156 120.864 119.914 -0.344 0.000 2.888 296 V HA 0.882 4.999 4.120 -0.005 0.000 0.309 296 V C -1.087 174.824 176.094 -0.305 0.000 1.114 296 V CA -0.110 61.913 62.300 -0.460 0.000 0.940 296 V CB 1.709 32.950 31.823 -0.969 0.000 1.021 296 V HN 1.724 nan 8.190 nan 0.000 0.426 297 V N 4.173 123.930 119.914 -0.261 0.000 3.130 297 V HA 0.730 4.847 4.120 -0.005 0.000 0.310 297 V C -0.821 175.328 176.094 0.092 0.000 1.158 297 V CA -1.129 61.106 62.300 -0.108 0.000 1.029 297 V CB 1.858 33.462 31.823 -0.365 0.000 1.057 297 V HN 0.803 nan 8.190 nan 0.000 0.436 298 L N 3.603 124.952 121.223 0.209 0.000 2.483 298 L HA 0.398 4.735 4.340 -0.005 0.000 0.276 298 L C -1.218 175.689 176.870 0.061 0.000 1.213 298 L CA -1.352 53.616 54.840 0.214 0.000 0.843 298 L CB 0.493 42.618 42.059 0.110 0.000 1.107 298 L HN 0.672 nan 8.230 nan 0.000 0.487 299 P HA 0.113 nan 4.420 nan 0.000 0.253 299 P C 0.188 177.740 177.300 0.419 0.000 1.260 299 P CA 0.577 63.641 63.100 -0.061 0.000 0.800 299 P CB 0.481 31.903 31.700 -0.464 0.000 1.162 300 G N -0.811 108.218 108.800 0.382 0.000 2.508 300 G HA2 0.026 3.984 3.960 -0.005 0.000 0.232 300 G HA3 0.026 3.984 3.960 -0.005 0.000 0.232 300 G C -0.894 174.103 174.900 0.161 0.000 1.450 300 G CA -0.708 44.607 45.100 0.359 0.000 0.923 300 G HN 0.072 nan 8.290 nan 0.000 0.559 301 V N 1.231 121.079 119.914 -0.111 0.000 2.409 301 V HA 0.731 4.849 4.120 -0.005 0.000 0.291 301 V C 0.402 176.318 176.094 -0.296 0.000 1.020 301 V CA -1.021 61.051 62.300 -0.380 0.000 0.848 301 V CB 1.613 33.098 31.823 -0.564 0.000 0.990 301 V HN 0.613 nan 8.190 nan 0.000 0.430 302 L N 5.299 126.403 121.223 -0.198 0.000 2.357 302 L HA 0.747 5.084 4.340 -0.005 0.000 0.273 302 L C -0.328 176.494 176.870 -0.079 0.000 1.080 302 L CA 0.007 54.797 54.840 -0.084 0.000 0.803 302 L CB 1.343 43.467 42.059 0.108 0.000 1.174 302 L HN 0.827 nan 8.230 nan 0.000 0.443 303 M N 4.910 124.471 119.600 -0.065 0.000 2.267 303 M HA 0.572 5.050 4.480 -0.005 0.000 0.289 303 M C -1.919 174.289 176.300 -0.152 0.000 1.043 303 M CA -0.601 54.649 55.300 -0.082 0.000 0.928 303 M CB 1.793 34.437 32.600 0.074 0.000 1.613 303 M HN 0.326 nan 8.290 nan 0.000 0.450 304 V N 4.315 124.080 119.914 -0.249 0.000 2.305 304 V HA 0.344 4.461 4.120 -0.005 0.000 0.275 304 V C -0.431 175.521 176.094 -0.236 0.000 1.020 304 V CA -0.687 61.479 62.300 -0.223 0.000 0.811 304 V CB 1.014 32.657 31.823 -0.301 0.000 1.031 304 V HN 0.882 nan 8.190 nan 0.000 0.439 305 E N 2.963 123.009 120.200 -0.257 0.000 2.392 305 E HA 0.172 4.519 4.350 -0.005 0.000 0.264 305 E C 0.586 176.879 176.600 -0.511 0.000 1.024 305 E CA -0.062 56.114 56.400 -0.373 0.000 0.903 305 E CB 0.162 29.619 29.700 -0.405 0.000 0.963 305 E HN 0.675 nan 8.360 nan 0.000 0.432 306 N N 1.360 119.787 118.700 -0.456 0.000 2.754 306 N HA -0.170 4.568 4.740 -0.005 0.000 0.248 306 N C -1.942 173.473 175.510 -0.160 0.000 1.093 306 N CA 0.651 53.466 53.050 -0.392 0.000 0.699 306 N CB -0.443 37.617 38.487 -0.712 0.000 1.016 306 N HN 0.577 nan 8.380 nan 0.000 0.552 307 W N 0.218 121.317 121.300 -0.334 0.000 3.097 307 W HA 0.414 5.071 4.660 -0.005 0.000 0.335 307 W C -2.410 173.928 176.519 -0.302 0.000 1.114 307 W CA -1.616 55.543 57.345 -0.311 0.000 1.231 307 W CB 1.604 30.850 29.460 -0.357 0.000 1.388 307 W HN -0.092 nan 8.180 nan 0.000 0.485 308 P HA 0.034 nan 4.420 nan 0.000 0.240 308 P C -0.290 176.649 177.300 -0.601 0.000 1.190 308 P CA 1.220 63.603 63.100 -1.195 0.000 0.781 308 P CB 1.314 32.391 31.700 -1.039 0.000 0.931 309 E N -0.618 119.375 120.200 -0.345 0.000 2.456 309 E HA 0.263 4.610 4.350 -0.005 0.000 0.276 309 E C -0.664 175.871 176.600 -0.108 0.000 0.981 309 E CA -0.948 55.365 56.400 -0.144 0.000 0.814 309 E CB 1.500 31.207 29.700 0.011 0.000 1.382 309 E HN -0.020 nan 8.360 nan 0.000 0.459 310 E N 0.502 120.667 120.200 -0.058 0.000 2.442 310 E HA -0.021 4.326 4.350 -0.005 0.000 0.262 310 E C -0.532 176.032 176.600 -0.060 0.000 1.004 310 E CA 0.726 57.050 56.400 -0.127 0.000 0.928 310 E CB 0.085 29.699 29.700 -0.142 0.000 0.937 310 E HN 0.587 nan 8.360 nan 0.000 0.446 311 H N -2.030 117.027 119.070 -0.020 0.000 3.641 311 H HA -0.178 4.375 4.556 -0.005 0.000 0.193 311 H C -0.548 174.725 175.328 -0.092 0.000 1.013 311 H CA 0.719 56.746 56.048 -0.036 0.000 1.212 311 H CB -1.209 28.537 29.762 -0.027 0.000 1.089 311 H HN 0.161 nan 8.280 nan 0.000 0.339 312 V N 0.526 120.415 119.914 -0.042 0.000 2.667 312 V HA 0.664 4.781 4.120 -0.005 0.000 0.308 312 V C 0.013 176.027 176.094 -0.132 0.000 1.048 312 V CA -0.300 61.934 62.300 -0.109 0.000 0.928 312 V CB 2.130 33.851 31.823 -0.170 0.000 1.004 312 V HN 0.075 nan 8.190 nan 0.000 0.444 313 V N 3.373 123.209 119.914 -0.130 0.000 3.007 313 V HA 0.580 4.697 4.120 -0.005 0.000 0.311 313 V C -1.006 174.938 176.094 -0.249 0.000 1.120 313 V CA -0.392 61.770 62.300 -0.231 0.000 0.980 313 V CB 2.180 33.797 31.823 -0.342 0.000 1.033 313 V HN 1.021 nan 8.190 nan 0.000 0.429 314 Q N 3.488 123.118 119.800 -0.283 0.000 2.316 314 Q HA 0.563 4.900 4.340 -0.005 0.000 0.264 314 Q C -2.104 173.687 176.000 -0.348 0.000 0.987 314 Q CA -0.524 55.182 55.803 -0.162 0.000 0.852 314 Q CB 1.831 30.594 28.738 0.040 0.000 1.287 314 Q HN 0.781 nan 8.270 nan 0.000 0.448 315 Y N 1.459 121.779 120.300 0.033 0.000 2.446 315 Y HA 0.450 4.997 4.550 -0.004 0.000 0.345 315 Y C -0.243 175.585 175.900 -0.120 0.000 0.984 315 Y CA -0.782 57.237 58.100 -0.135 0.000 1.058 315 Y CB 2.141 40.494 38.460 -0.180 0.000 1.220 315 Y HN 0.532 nan 8.280 nan 0.000 0.455 316 E N 2.426 122.536 120.200 -0.151 0.000 2.317 316 E HA 0.344 4.691 4.350 -0.005 0.000 0.270 316 E C -1.492 174.844 176.600 -0.439 0.000 0.885 316 E CA -0.907 55.422 56.400 -0.118 0.000 0.760 316 E CB 2.669 32.360 29.700 -0.015 0.000 1.227 316 E HN 0.493 nan 8.360 nan 0.000 0.434 317 W N 0.914 122.048 121.300 -0.276 0.000 2.962 317 W HA 0.367 5.024 4.660 -0.005 0.000 0.341 317 W C -0.997 175.293 176.519 -0.381 0.000 1.155 317 W CA -0.619 56.588 57.345 -0.230 0.000 1.165 317 W CB 1.633 30.994 29.460 -0.164 0.000 1.435 317 W HN 0.602 nan 8.180 nan 0.000 0.546 318 Y N 0.688 121.328 120.300 0.566 0.000 2.535 318 Y HA 0.260 4.807 4.550 -0.005 0.000 0.351 318 Y C 0.168 176.303 175.900 0.392 0.000 1.050 318 Y CA -0.718 57.684 58.100 0.502 0.000 1.168 318 Y CB 0.130 38.806 38.460 0.361 0.000 1.116 318 Y HN -0.151 nan 8.280 nan 0.000 0.654 319 V N 4.992 125.139 119.914 0.387 0.000 2.446 319 V HA 0.126 4.243 4.120 -0.005 0.000 0.276 319 V C -1.894 174.182 176.094 -0.029 0.000 1.030 319 V CA -1.627 60.716 62.300 0.071 0.000 1.033 319 V CB 0.346 32.148 31.823 -0.036 0.000 0.993 319 V HN 0.324 nan 8.190 nan 0.000 0.477 320 P HA 0.254 nan 4.420 nan 0.000 0.271 320 P C 0.436 177.653 177.300 -0.138 0.000 1.216 320 P CA 0.098 63.091 63.100 -0.178 0.000 0.771 320 P CB 1.573 32.994 31.700 -0.464 0.000 0.864 321 I N 1.030 121.584 120.570 -0.026 0.000 3.132 321 I HA 0.044 4.212 4.170 -0.005 0.000 0.255 321 I C 1.484 177.622 176.117 0.035 0.000 1.118 321 I CA 0.949 62.263 61.300 0.023 0.000 1.463 321 I CB -0.054 37.986 38.000 0.067 0.000 1.356 321 I HN 0.415 nan 8.210 nan 0.000 0.463 322 T N -2.690 111.818 114.554 -0.076 0.000 2.633 322 T HA 0.178 4.526 4.350 -0.005 0.000 0.262 322 T C 0.224 174.501 174.700 -0.705 0.000 0.920 322 T CA -0.245 61.637 62.100 -0.363 0.000 1.062 322 T CB 0.967 69.659 68.868 -0.295 0.000 1.390 322 T HN 0.201 nan 8.240 nan 0.000 0.549 323 D N -0.130 119.439 120.400 -1.385 0.000 2.349 323 D HA 0.028 4.665 4.640 -0.005 0.000 0.224 323 D C 0.549 176.707 176.300 -0.237 0.000 1.029 323 D CA 0.450 53.903 54.000 -0.911 0.000 0.879 323 D CB -0.258 39.797 40.800 -1.242 0.000 0.906 323 D HN 0.722 nan 8.370 nan 0.000 0.528 324 D N -0.386 119.897 120.400 -0.195 0.000 2.620 324 D HA 0.058 4.695 4.640 -0.005 0.000 0.260 324 D C -0.342 175.958 176.300 -0.000 0.000 1.367 324 D CA -0.343 53.623 54.000 -0.057 0.000 0.805 324 D CB -0.204 40.466 40.800 -0.217 0.000 1.096 324 D HN 0.091 nan 8.370 nan 0.000 0.488 325 T N -2.264 112.297 114.554 0.012 0.000 2.923 325 T HA 0.603 4.950 4.350 -0.005 0.000 0.311 325 T C -0.831 173.917 174.700 0.081 0.000 1.183 325 T CA -0.833 61.270 62.100 0.005 0.000 1.020 325 T CB 2.447 71.280 68.868 -0.058 0.000 1.165 325 T HN 0.335 nan 8.240 nan 0.000 0.482 326 H N 0.229 119.264 119.070 -0.058 0.000 3.008 326 H HA 0.730 5.283 4.556 -0.005 0.000 0.354 326 H C -1.639 173.648 175.328 -0.069 0.000 1.252 326 H CA -0.781 55.265 56.048 -0.004 0.000 1.117 326 H CB 1.903 31.755 29.762 0.150 0.000 1.857 326 H HN 0.646 nan 8.280 nan 0.000 0.547 327 E N 1.326 121.500 120.200 -0.044 0.000 2.092 327 E HA 0.179 4.527 4.350 -0.005 0.000 0.271 327 E C -1.686 175.022 176.600 0.178 0.000 0.919 327 E CA -0.735 55.542 56.400 -0.205 0.000 0.760 327 E CB 0.250 29.584 29.700 -0.610 0.000 1.106 327 E HN 0.425 nan 8.360 nan 0.000 0.408 328 Y N 5.204 125.494 120.300 -0.016 0.000 2.452 328 Y HA 0.379 4.926 4.550 -0.005 0.000 0.348 328 Y C -1.350 174.590 175.900 0.066 0.000 0.985 328 Y CA -1.280 56.903 58.100 0.138 0.000 1.214 328 Y CB 0.151 38.695 38.460 0.139 0.000 1.136 328 Y HN 0.473 nan 8.280 nan 0.000 0.523 329 W N 5.286 126.523 121.300 -0.104 0.000 2.417 329 W HA 0.542 5.199 4.660 -0.004 0.000 0.317 329 W C -0.615 175.756 176.519 -0.247 0.000 1.121 329 W CA -0.616 56.657 57.345 -0.120 0.000 1.208 329 W CB 1.124 30.637 29.460 0.088 0.000 1.253 329 W HN 0.468 nan 8.180 nan 0.000 0.533 330 E N 4.195 124.407 120.200 0.019 0.000 2.283 330 E HA 0.419 4.766 4.350 -0.005 0.000 0.258 330 E C -0.809 175.954 176.600 0.273 0.000 0.893 330 E CA -0.661 55.763 56.400 0.040 0.000 0.798 330 E CB 1.506 31.117 29.700 -0.149 0.000 1.242 330 E HN 0.475 nan 8.360 nan 0.000 0.414 331 I N -0.277 120.517 120.570 0.373 0.000 2.828 331 I HA 0.599 4.767 4.170 -0.005 0.000 0.302 331 I C -1.318 174.992 176.117 0.321 0.000 1.101 331 I CA -1.215 60.329 61.300 0.406 0.000 1.031 331 I CB 1.669 40.010 38.000 0.568 0.000 1.231 331 I HN 0.336 nan 8.210 nan 0.000 0.427 332 L N 5.138 126.532 121.223 0.285 0.000 2.341 332 L HA 0.707 5.044 4.340 -0.005 0.000 0.278 332 L C -0.806 176.293 176.870 0.381 0.000 1.005 332 L CA -1.018 53.986 54.840 0.272 0.000 0.818 332 L CB 2.104 44.333 42.059 0.284 0.000 1.259 332 L HN 0.433 nan 8.230 nan 0.000 0.418 333 V N 3.290 123.378 119.914 0.290 0.000 2.680 333 V HA 0.642 4.759 4.120 -0.005 0.000 0.309 333 V C -0.423 175.681 176.094 0.017 0.000 1.052 333 V CA -0.696 61.758 62.300 0.257 0.000 0.908 333 V CB 2.175 34.193 31.823 0.325 0.000 1.001 333 V HN 0.766 nan 8.190 nan 0.000 0.431 334 R N 2.510 122.900 120.500 -0.184 0.000 2.535 334 R HA 0.600 4.937 4.340 -0.005 0.000 0.274 334 R C -1.904 174.249 176.300 -0.245 0.000 1.090 334 R CA -0.514 55.339 56.100 -0.412 0.000 0.930 334 R CB 2.221 31.863 30.300 -1.096 0.000 1.223 334 R HN 0.522 nan 8.270 nan 0.000 0.441 335 V N 4.078 123.923 119.914 -0.114 0.000 2.508 335 V HA 0.169 4.286 4.120 -0.005 0.000 0.281 335 V C -0.238 175.817 176.094 -0.065 0.000 1.041 335 V CA -0.099 62.174 62.300 -0.045 0.000 1.016 335 V CB 0.903 32.725 31.823 -0.001 0.000 0.984 335 V HN 0.733 nan 8.190 nan 0.000 0.478 336 C N 7.802 127.093 119.300 -0.016 0.000 2.301 336 C HA 0.350 4.808 4.460 -0.005 0.000 0.313 336 C C -0.944 174.062 174.990 0.026 0.000 1.121 336 C CA -0.882 58.143 59.018 0.013 0.000 1.507 336 C CB 0.796 28.582 27.740 0.078 0.000 1.975 336 C HN 0.701 nan 8.230 nan 0.000 0.425 337 P HA -0.077 nan 4.420 nan 0.000 0.215 337 P C 0.937 178.252 177.300 0.025 0.000 1.157 337 P CA 1.534 64.644 63.100 0.016 0.000 0.863 337 P CB 0.128 31.831 31.700 0.005 0.000 0.787 338 T N -4.677 109.894 114.554 0.028 0.000 2.937 338 T HA 0.259 4.606 4.350 -0.005 0.000 0.283 338 T C 0.913 175.641 174.700 0.046 0.000 1.012 338 T CA -0.750 61.370 62.100 0.032 0.000 0.997 338 T CB 1.068 69.951 68.868 0.025 0.000 1.136 338 T HN -0.136 nan 8.240 nan 0.000 0.551 339 D N -0.447 119.979 120.400 0.043 0.000 2.178 339 D HA -0.118 4.519 4.640 -0.005 0.000 0.202 339 D C 1.689 178.024 176.300 0.057 0.000 0.974 339 D CA 0.858 54.889 54.000 0.051 0.000 0.841 339 D CB 0.175 40.998 40.800 0.039 0.000 0.953 339 D HN 0.558 nan 8.370 nan 0.000 0.478 340 E N 0.729 120.956 120.200 0.045 0.000 2.072 340 E HA -0.137 4.210 4.350 -0.005 0.000 0.191 340 E C 1.662 178.303 176.600 0.068 0.000 0.985 340 E CA 0.714 57.140 56.400 0.044 0.000 0.801 340 E CB -0.062 29.654 29.700 0.027 0.000 0.750 340 E HN 0.397 nan 8.360 nan 0.000 0.452 341 D N 0.249 120.692 120.400 0.071 0.000 2.117 341 D HA -0.132 4.505 4.640 -0.005 0.000 0.197 341 D C 2.051 178.452 176.300 0.169 0.000 0.987 341 D CA 0.784 54.840 54.000 0.094 0.000 0.829 341 D CB -0.196 40.638 40.800 0.056 0.000 0.961 341 D HN 0.147 nan 8.370 nan 0.000 0.460 342 R N 0.790 121.390 120.500 0.166 0.000 2.081 342 R HA -0.056 4.281 4.340 -0.005 0.000 0.235 342 R C 2.240 178.686 176.300 0.243 0.000 1.131 342 R CA 0.866 57.108 56.100 0.236 0.000 0.960 342 R CB -0.105 30.297 30.300 0.170 0.000 0.856 342 R HN 0.219 nan 8.270 nan 0.000 0.436 343 K N 0.680 121.177 120.400 0.161 0.000 2.148 343 K HA -0.144 4.173 4.320 -0.005 0.000 0.204 343 K C 2.079 178.780 176.600 0.168 0.000 1.050 343 K CA 1.066 57.432 56.287 0.133 0.000 0.942 343 K CB -0.027 32.515 32.500 0.070 0.000 0.724 343 K HN 0.048 nan 8.250 nan 0.000 0.446 344 K N 0.250 120.758 120.400 0.181 0.000 2.062 344 K HA -0.115 4.202 4.320 -0.005 0.000 0.205 344 K C 1.925 178.714 176.600 0.314 0.000 1.051 344 K CA 0.922 57.332 56.287 0.205 0.000 0.941 344 K CB -0.090 32.505 32.500 0.157 0.000 0.719 344 K HN -0.013 nan 8.250 nan 0.000 0.440 345 F N 1.895 121.947 119.950 0.170 0.000 2.163 345 F HA -0.111 4.413 4.527 -0.005 0.000 0.297 345 F C 2.286 178.206 175.800 0.199 0.000 1.094 345 F CA 1.518 59.654 58.000 0.227 0.000 1.290 345 F CB -0.634 38.525 39.000 0.264 0.000 1.017 345 F HN 0.090 nan 8.300 nan 0.000 0.483 346 Q N -0.480 119.368 119.800 0.080 0.000 2.050 346 Q HA -0.278 4.059 4.340 -0.005 0.000 0.202 346 Q C 2.180 178.093 176.000 -0.144 0.000 0.980 346 Q CA 2.232 57.888 55.803 -0.245 0.000 0.840 346 Q CB -1.156 27.559 28.738 -0.038 0.000 0.898 346 Q HN 0.549 nan 8.270 nan 0.000 0.424 347 Y N 0.352 120.605 120.300 -0.079 0.000 2.181 347 Y HA -0.122 4.425 4.550 -0.005 0.000 0.288 347 Y C 2.337 178.190 175.900 -0.080 0.000 1.146 347 Y CA 2.061 60.140 58.100 -0.035 0.000 1.164 347 Y CB -0.103 38.382 38.460 0.042 0.000 0.982 347 Y HN 0.111 nan 8.280 nan 0.000 0.515 348 R N -1.312 119.142 120.500 -0.076 0.000 2.148 348 R HA -0.180 4.157 4.340 -0.005 0.000 0.223 348 R C 2.097 178.045 176.300 -0.587 0.000 1.088 348 R CA 1.210 57.108 56.100 -0.337 0.000 0.985 348 R CB -0.563 29.566 30.300 -0.284 0.000 0.880 348 R HN 0.507 nan 8.270 nan 0.000 0.451 349 Y N 1.462 121.457 120.300 -0.508 0.000 2.133 349 Y HA -0.182 4.366 4.550 -0.004 0.000 0.287 349 Y C 1.540 177.189 175.900 -0.418 0.000 1.134 349 Y CA 1.861 59.728 58.100 -0.387 0.000 1.133 349 Y CB -0.220 37.906 38.460 -0.557 0.000 0.987 349 Y HN 0.070 nan 8.280 nan 0.000 0.502 350 D N -0.900 119.119 120.400 -0.634 0.000 2.149 350 D HA -0.173 4.464 4.640 -0.005 0.000 0.198 350 D C 1.276 177.005 176.300 -0.953 0.000 0.990 350 D CA 1.788 55.280 54.000 -0.846 0.000 0.839 350 D CB -0.296 39.949 40.800 -0.925 0.000 0.948 350 D HN 0.579 nan 8.370 nan 0.000 0.460 351 H N -1.844 116.921 119.070 -0.509 0.000 2.674 351 H HA 0.258 4.812 4.556 -0.004 0.000 0.274 351 H C 1.304 176.415 175.328 -0.363 0.000 1.121 351 H CA -0.034 55.753 56.048 -0.434 0.000 1.132 351 H CB 1.099 30.538 29.762 -0.539 0.000 1.606 351 H HN 0.072 nan 8.280 nan 0.000 0.558 352 M N -0.862 118.540 119.600 -0.330 0.000 2.023 352 M HA -0.001 4.476 4.480 -0.005 0.000 0.182 352 M C 0.926 177.133 176.300 -0.155 0.000 1.753 352 M CA 0.477 55.617 55.300 -0.268 0.000 0.945 352 M CB -0.369 31.993 32.600 -0.397 0.000 1.521 352 M HN -0.073 nan 8.290 nan 0.000 0.599 353 Y N 1.601 121.802 120.300 -0.166 0.000 2.145 353 Y HA -0.106 4.441 4.550 -0.005 0.000 0.286 353 Y C 2.511 178.293 175.900 -0.197 0.000 1.145 353 Y CA 1.850 59.877 58.100 -0.122 0.000 1.148 353 Y CB -1.287 37.194 38.460 0.035 0.000 0.981 353 Y HN 0.324 nan 8.280 nan 0.000 0.507 354 K N 0.247 120.437 120.400 -0.350 0.000 1.985 354 K HA -0.138 4.179 4.320 -0.005 0.000 0.210 354 K C -0.641 175.917 176.600 -0.070 0.000 1.047 354 K CA 1.683 57.728 56.287 -0.403 0.000 0.932 354 K CB -1.114 30.875 32.500 -0.851 0.000 0.716 354 K HN 0.191 nan 8.250 nan 0.000 0.439 355 P HA -0.144 nan 4.420 nan 0.000 0.215 355 P C 1.424 178.767 177.300 0.071 0.000 1.157 355 P CA 1.438 64.542 63.100 0.007 0.000 0.859 355 P CB 0.022 31.680 31.700 -0.070 0.000 0.786 356 L N -1.713 119.535 121.223 0.041 0.000 2.375 356 L HA 0.017 4.354 4.340 -0.005 0.000 0.215 356 L C 2.485 179.450 176.870 0.157 0.000 1.108 356 L CA 0.825 55.710 54.840 0.075 0.000 0.830 356 L CB -0.385 41.677 42.059 0.006 0.000 0.959 356 L HN 0.074 nan 8.230 nan 0.000 0.457 357 C N -1.277 118.123 119.300 0.166 0.000 2.823 357 C HA 0.113 4.570 4.460 -0.005 0.000 0.271 357 C C 2.383 177.558 174.990 0.309 0.000 1.880 357 C CA -0.462 58.705 59.018 0.249 0.000 1.844 357 C CB -0.459 27.364 27.740 0.139 0.000 1.511 357 C HN 0.266 nan 8.230 nan 0.000 0.770 358 L N 0.924 122.268 121.223 0.201 0.000 2.189 358 L HA -0.207 4.130 4.340 -0.005 0.000 0.214 358 L C 2.456 179.355 176.870 0.048 0.000 1.097 358 L CA 1.530 56.444 54.840 0.124 0.000 0.764 358 L CB -0.742 41.336 42.059 0.032 0.000 0.900 358 L HN 0.615 nan 8.230 nan 0.000 0.436 359 H N -1.175 117.991 119.070 0.160 0.000 2.348 359 H HA 0.120 4.673 4.556 -0.005 0.000 0.306 359 H C 2.141 177.581 175.328 0.186 0.000 1.034 359 H CA 1.049 57.182 56.048 0.143 0.000 1.395 359 H CB -0.466 29.336 29.762 0.068 0.000 1.495 359 H HN 0.151 nan 8.280 nan 0.000 0.616 360 G N 0.228 109.220 108.800 0.320 0.000 2.469 360 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.220 360 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.220 360 G C 1.559 176.664 174.900 0.341 0.000 1.136 360 G CA 1.014 46.275 45.100 0.267 0.000 0.759 360 G HN 0.315 nan 8.290 nan 0.000 0.562 361 F N 0.903 120.997 119.950 0.240 0.000 2.243 361 F HA 0.237 4.761 4.527 -0.005 0.000 0.287 361 F C 2.326 178.340 175.800 0.357 0.000 1.067 361 F CA 0.942 59.112 58.000 0.284 0.000 1.304 361 F CB -0.061 39.098 39.000 0.265 0.000 1.087 361 F HN 0.113 nan 8.300 nan 0.000 0.513 362 N N 0.092 119.059 118.700 0.445 0.000 2.457 362 N HA -0.131 4.607 4.740 -0.005 0.000 0.180 362 N C 0.984 176.664 175.510 0.283 0.000 1.050 362 N CA 0.790 54.059 53.050 0.365 0.000 0.906 362 N CB -0.076 38.670 38.487 0.433 0.000 0.968 362 N HN 0.170 nan 8.380 nan 0.000 0.445 363 D N 0.059 120.625 120.400 0.277 0.000 2.182 363 D HA -0.083 4.554 4.640 -0.005 0.000 0.201 363 D C 1.687 178.122 176.300 0.226 0.000 0.986 363 D CA 0.918 55.066 54.000 0.246 0.000 0.847 363 D CB -0.178 40.806 40.800 0.306 0.000 0.942 363 D HN 0.095 nan 8.370 nan 0.000 0.467 364 S N 0.497 116.326 115.700 0.214 0.000 2.399 364 S HA -0.136 4.331 4.470 -0.005 0.000 0.231 364 S C 1.374 176.011 174.600 0.061 0.000 1.022 364 S CA 0.841 59.137 58.200 0.161 0.000 0.983 364 S CB -0.094 63.059 63.200 -0.077 0.000 0.803 364 S HN 0.264 nan 8.310 nan 0.000 0.480 365 D N 1.030 121.440 120.400 0.016 0.000 2.218 365 D HA -0.028 4.609 4.640 -0.005 0.000 0.204 365 D C 1.749 178.000 176.300 -0.081 0.000 0.976 365 D CA 0.480 54.452 54.000 -0.046 0.000 0.853 365 D CB -0.207 40.605 40.800 0.020 0.000 0.939 365 D HN 0.197 nan 8.370 nan 0.000 0.481 366 L N 0.112 121.283 121.223 -0.087 0.000 2.017 366 L HA -0.189 4.148 4.340 -0.005 0.000 0.208 366 L C 2.117 178.855 176.870 -0.220 0.000 1.073 366 L CA 1.558 56.279 54.840 -0.199 0.000 0.745 366 L CB -1.095 40.779 42.059 -0.309 0.000 0.894 366 L HN 0.142 nan 8.230 nan 0.000 0.432 367 Y N -1.216 119.082 120.300 -0.003 0.000 2.352 367 Y HA -0.120 4.428 4.550 -0.004 0.000 0.292 367 Y C 2.378 178.252 175.900 -0.043 0.000 1.136 367 Y CA 0.831 58.925 58.100 -0.011 0.000 1.227 367 Y CB -0.775 37.675 38.460 -0.017 0.000 0.991 367 Y HN 0.184 nan 8.280 nan 0.000 0.545 368 A N 0.595 123.445 122.820 0.050 0.000 1.898 368 A HA -0.155 4.162 4.320 -0.005 0.000 0.216 368 A C 2.214 179.754 177.584 -0.073 0.000 1.181 368 A CA 1.377 53.390 52.037 -0.041 0.000 0.620 368 A CB -0.452 18.475 19.000 -0.122 0.000 0.819 368 A HN 0.383 nan 8.150 nan 0.000 0.442 369 R N -0.264 120.179 120.500 -0.095 0.000 2.066 369 R HA -0.105 4.232 4.340 -0.005 0.000 0.232 369 R C 2.167 178.445 176.300 -0.035 0.000 1.131 369 R CA 1.566 57.603 56.100 -0.105 0.000 0.955 369 R CB -0.382 29.847 30.300 -0.119 0.000 0.851 369 R HN 0.640 nan 8.270 nan 0.000 0.432 370 E N 0.603 120.805 120.200 0.003 0.000 2.085 370 E HA -0.190 4.157 4.350 -0.005 0.000 0.194 370 E C 2.028 178.655 176.600 0.045 0.000 0.994 370 E CA 1.137 57.565 56.400 0.047 0.000 0.801 370 E CB -0.131 29.607 29.700 0.063 0.000 0.743 370 E HN 0.377 nan 8.360 nan 0.000 0.453 371 A N 0.615 123.456 122.820 0.035 0.000 2.076 371 A HA -0.173 4.144 4.320 -0.005 0.000 0.220 371 A C 2.033 179.631 177.584 0.024 0.000 1.160 371 A CA 1.287 53.339 52.037 0.026 0.000 0.653 371 A CB -0.316 18.691 19.000 0.011 0.000 0.801 371 A HN 0.181 nan 8.150 nan 0.000 0.455 372 M N -1.324 118.295 119.600 0.031 0.000 2.435 372 M HA -0.070 4.407 4.480 -0.005 0.000 0.265 372 M C 2.059 178.482 176.300 0.205 0.000 1.104 372 M CA 0.416 55.775 55.300 0.098 0.000 1.140 372 M CB -0.106 32.522 32.600 0.047 0.000 1.372 372 M HN 0.357 nan 8.290 nan 0.000 0.456 373 Q N 0.850 120.727 119.800 0.129 0.000 2.133 373 Q HA -0.222 4.115 4.340 -0.005 0.000 0.208 373 Q C 1.322 177.445 176.000 0.205 0.000 0.991 373 Q CA 1.808 57.707 55.803 0.160 0.000 0.867 373 Q CB -1.086 27.718 28.738 0.109 0.000 0.911 373 Q HN 0.673 nan 8.270 nan 0.000 0.417 374 N N -0.345 118.449 118.700 0.158 0.000 2.205 374 N HA -0.144 4.593 4.740 -0.005 0.000 0.186 374 N C 1.496 177.108 175.510 0.169 0.000 1.015 374 N CA 0.529 53.668 53.050 0.149 0.000 0.862 374 N CB -0.189 38.359 38.487 0.101 0.000 0.986 374 N HN 0.093 nan 8.380 nan 0.000 0.429 375 F N 0.289 120.207 119.950 -0.054 0.000 2.259 375 F HA -0.068 4.456 4.527 -0.004 0.000 0.298 375 F C 1.154 176.705 175.800 -0.414 0.000 1.088 375 F CA 1.088 58.935 58.000 -0.256 0.000 1.358 375 F CB -0.106 38.662 39.000 -0.387 0.000 1.040 375 F HN 0.039 nan 8.300 nan 0.000 0.505 376 Y N -2.811 117.399 120.300 -0.151 0.000 2.479 376 Y HA -0.026 4.521 4.550 -0.005 0.000 0.283 376 Y C 2.182 178.040 175.900 -0.070 0.000 1.109 376 Y CA 0.862 58.743 58.100 -0.365 0.000 1.239 376 Y CB -1.097 37.010 38.460 -0.589 0.000 1.108 376 Y HN 0.056 nan 8.280 nan 0.000 0.548 377 Y N 2.165 122.535 120.300 0.118 0.000 2.081 377 Y HA -0.329 4.219 4.550 -0.005 0.000 0.280 377 Y C 2.066 178.032 175.900 0.110 0.000 1.163 377 Y CA 2.091 60.266 58.100 0.125 0.000 1.135 377 Y CB -0.239 38.269 38.460 0.079 0.000 0.970 377 Y HN 0.313 nan 8.280 nan 0.000 0.498 378 D N -1.262 119.139 120.400 0.002 0.000 2.363 378 D HA 0.076 4.713 4.640 -0.005 0.000 0.226 378 D C 1.687 177.945 176.300 -0.070 0.000 1.020 378 D CA 1.005 54.967 54.000 -0.063 0.000 0.892 378 D CB -0.279 40.546 40.800 0.041 0.000 0.900 378 D HN 0.543 nan 8.370 nan 0.000 0.531 379 G N -0.940 107.846 108.800 -0.023 0.000 2.232 379 G HA2 -0.356 3.601 3.960 -0.005 0.000 0.226 379 G HA3 -0.356 3.601 3.960 -0.005 0.000 0.226 379 G C 1.285 176.163 174.900 -0.036 0.000 0.996 379 G CA 0.473 45.624 45.100 0.085 0.000 0.626 379 G HN 0.348 nan 8.290 nan 0.000 0.509 380 T N 0.963 115.388 114.554 -0.215 0.000 2.607 380 T HA -0.044 4.303 4.350 -0.005 0.000 0.267 380 T C 2.546 176.793 174.700 -0.754 0.000 1.049 380 T CA 2.649 64.512 62.100 -0.393 0.000 1.162 380 T CB -0.868 67.757 68.868 -0.404 0.000 0.863 380 T HN 1.105 nan 8.240 nan 0.000 0.424 381 G N -0.187 107.770 108.800 -1.405 0.000 2.450 381 G HA2 -0.205 3.753 3.960 -0.005 0.000 0.220 381 G HA3 -0.205 3.753 3.960 -0.005 0.000 0.220 381 G C 1.203 175.569 174.900 -0.889 0.000 1.130 381 G CA 0.465 44.299 45.100 -2.110 0.000 0.760 381 G HN 0.629 nan 8.290 nan 0.000 0.557 382 W N 0.513 121.686 121.300 -0.211 0.000 2.611 382 W HA 0.128 4.785 4.660 -0.004 0.000 0.251 382 W C 1.689 178.242 176.519 0.055 0.000 1.265 382 W CA 0.410 57.814 57.345 0.098 0.000 1.295 382 W CB 0.331 29.860 29.460 0.115 0.000 1.129 382 W HN 0.145 nan 8.180 nan 0.000 0.630 383 D N -1.541 118.916 120.400 0.095 0.000 2.597 383 D HA -0.059 4.578 4.640 -0.005 0.000 0.261 383 D C 1.240 177.546 176.300 0.010 0.000 1.023 383 D CA 0.892 54.931 54.000 0.066 0.000 0.927 383 D CB -0.447 40.366 40.800 0.021 0.000 1.168 383 D HN -0.050 nan 8.370 nan 0.000 0.491 384 D N 1.327 121.661 120.400 -0.109 0.000 2.348 384 D HA -0.013 4.624 4.640 -0.005 0.000 0.211 384 D C 0.495 176.854 176.300 0.098 0.000 0.998 384 D CA 0.148 54.127 54.000 -0.033 0.000 0.873 384 D CB 0.015 40.778 40.800 -0.062 0.000 0.925 384 D HN 0.468 nan 8.370 nan 0.000 0.524 385 E N 0.899 121.140 120.200 0.068 0.000 2.437 385 E HA -0.031 4.316 4.350 -0.005 0.000 0.263 385 E C -0.333 176.367 176.600 0.167 0.000 1.030 385 E CA 0.247 56.797 56.400 0.251 0.000 0.934 385 E CB 0.391 30.235 29.700 0.240 0.000 0.943 385 E HN 0.065 nan 8.360 nan 0.000 0.444 386 Q N 3.008 122.889 119.800 0.136 0.000 2.571 386 Q HA 0.295 4.632 4.340 -0.005 0.000 0.243 386 Q C -0.498 175.553 176.000 0.086 0.000 1.055 386 Q CA -0.343 55.517 55.803 0.095 0.000 0.815 386 Q CB 0.989 29.766 28.738 0.064 0.000 1.151 386 Q HN 0.491 nan 8.270 nan 0.000 0.519 387 L N 1.630 122.916 121.223 0.105 0.000 2.464 387 L HA 0.410 4.747 4.340 -0.005 0.000 0.264 387 L C 0.649 177.566 176.870 0.079 0.000 1.199 387 L CA -0.415 54.483 54.840 0.096 0.000 0.818 387 L CB 0.251 42.383 42.059 0.121 0.000 1.102 387 L HN 0.272 nan 8.230 nan 0.000 0.473 388 V N -1.660 118.297 119.914 0.072 0.000 3.165 388 V HA 0.615 4.732 4.120 -0.005 0.000 0.307 388 V C 0.882 177.016 176.094 0.066 0.000 1.281 388 V CA -0.127 62.209 62.300 0.061 0.000 1.056 388 V CB 0.878 32.730 31.823 0.050 0.000 1.178 388 V HN 0.791 nan 8.190 nan 0.000 0.475 389 A N 0.429 123.281 122.820 0.053 0.000 1.903 389 A HA -0.182 4.135 4.320 -0.005 0.000 0.219 389 A C 2.156 179.779 177.584 0.065 0.000 1.191 389 A CA 3.464 55.527 52.037 0.044 0.000 0.638 389 A CB -1.637 17.376 19.000 0.022 0.000 0.823 389 A HN 1.574 nan 8.150 nan 0.000 0.451 390 T N -2.426 112.184 114.554 0.092 0.000 2.962 390 T HA -0.093 4.254 4.350 -0.005 0.000 0.270 390 T C 0.897 175.705 174.700 0.180 0.000 1.088 390 T CA 1.261 63.456 62.100 0.160 0.000 1.127 390 T CB -0.394 68.575 68.868 0.168 0.000 0.883 390 T HN 0.411 nan 8.240 nan 0.000 0.493 391 D N 0.781 121.258 120.400 0.128 0.000 2.358 391 D HA 0.099 4.737 4.640 -0.005 0.000 0.241 391 D C 1.548 177.939 176.300 0.152 0.000 1.094 391 D CA -0.010 54.065 54.000 0.125 0.000 0.907 391 D CB -0.157 40.701 40.800 0.096 0.000 0.893 391 D HN 0.401 nan 8.370 nan 0.000 0.528 392 I N 0.307 120.977 120.570 0.166 0.000 2.454 392 I HA -0.239 3.928 4.170 -0.005 0.000 0.254 392 I C 1.896 178.151 176.117 0.230 0.000 1.156 392 I CA 1.162 62.563 61.300 0.167 0.000 1.433 392 I CB 0.043 38.115 38.000 0.121 0.000 1.082 392 I HN -0.198 nan 8.210 nan 0.000 0.432 393 S N 1.904 117.787 115.700 0.305 0.000 2.336 393 S HA -0.043 4.425 4.470 -0.005 0.000 0.214 393 S C -0.370 174.491 174.600 0.435 0.000 1.032 393 S CA 1.780 60.211 58.200 0.385 0.000 1.001 393 S CB -1.529 61.934 63.200 0.439 0.000 0.953 393 S HN 0.441 nan 8.310 nan 0.000 0.430 394 P HA -0.063 nan 4.420 nan 0.000 0.216 394 P C 1.376 178.796 177.300 0.200 0.000 1.150 394 P CA 1.108 64.418 63.100 0.350 0.000 0.837 394 P CB -0.236 31.509 31.700 0.075 0.000 0.786 395 I N -0.115 120.530 120.570 0.124 0.000 2.226 395 I HA -0.202 3.965 4.170 -0.005 0.000 0.245 395 I C 2.324 178.497 176.117 0.093 0.000 1.100 395 I CA 1.831 63.169 61.300 0.064 0.000 1.374 395 I CB -1.264 36.831 38.000 0.157 0.000 1.057 395 I HN -0.004 nan 8.210 nan 0.000 0.413 396 T N 0.473 115.124 114.554 0.162 0.000 2.788 396 T HA -0.230 4.117 4.350 -0.005 0.000 0.268 396 T C 1.517 176.310 174.700 0.154 0.000 1.044 396 T CA 1.385 63.580 62.100 0.158 0.000 1.139 396 T CB -0.378 68.597 68.868 0.179 0.000 0.867 396 T HN 0.594 nan 8.240 nan 0.000 0.454 397 W N 2.560 123.860 121.300 -0.001 0.000 2.379 397 W HA -0.122 4.535 4.660 -0.005 0.000 0.307 397 W C 1.981 178.434 176.519 -0.110 0.000 1.200 397 W CA 0.708 58.025 57.345 -0.046 0.000 1.297 397 W CB -0.298 29.157 29.460 -0.007 0.000 1.140 397 W HN 0.169 nan 8.180 nan 0.000 0.507 398 R N 0.613 120.730 120.500 -0.637 0.000 2.081 398 R HA -0.152 4.185 4.340 -0.005 0.000 0.235 398 R C 2.372 178.414 176.300 -0.430 0.000 1.131 398 R CA 1.927 57.389 56.100 -1.064 0.000 0.960 398 R CB -0.426 29.145 30.300 -1.214 0.000 0.856 398 R HN 0.191 nan 8.270 nan 0.000 0.436 399 K N 0.760 121.079 120.400 -0.136 0.000 2.002 399 K HA -0.147 4.170 4.320 -0.005 0.000 0.209 399 K C 2.213 178.803 176.600 -0.016 0.000 1.048 399 K CA 1.554 57.851 56.287 0.017 0.000 0.930 399 K CB -0.375 32.179 32.500 0.090 0.000 0.714 399 K HN 0.132 nan 8.250 nan 0.000 0.438 400 L N -0.552 120.667 121.223 -0.006 0.000 2.131 400 L HA 0.006 4.343 4.340 -0.005 0.000 0.210 400 L C 2.256 179.124 176.870 -0.003 0.000 1.092 400 L CA 1.814 56.714 54.840 0.101 0.000 0.759 400 L CB -0.781 41.374 42.059 0.160 0.000 0.903 400 L HN -0.012 nan 8.230 nan 0.000 0.435 401 A N -0.221 122.411 122.820 -0.314 0.000 1.930 401 A HA -0.097 4.220 4.320 -0.005 0.000 0.217 401 A C 2.401 179.808 177.584 -0.296 0.000 1.175 401 A CA 1.734 53.491 52.037 -0.467 0.000 0.627 401 A CB -0.908 17.607 19.000 -0.809 0.000 0.815 401 A HN 0.559 nan 8.150 nan 0.000 0.443 402 S N -0.446 115.193 115.700 -0.103 0.000 2.383 402 S HA -0.114 4.354 4.470 -0.005 0.000 0.227 402 S C 2.053 176.601 174.600 -0.087 0.000 1.026 402 S CA 1.481 59.681 58.200 0.001 0.000 0.981 402 S CB -0.216 63.029 63.200 0.074 0.000 0.818 402 S HN 0.617 nan 8.310 nan 0.000 0.472 403 R N -0.584 119.839 120.500 -0.127 0.000 2.119 403 R HA 0.047 4.384 4.340 -0.005 0.000 0.222 403 R C 1.084 177.068 176.300 -0.527 0.000 1.088 403 R CA 1.040 56.950 56.100 -0.316 0.000 0.984 403 R CB -0.052 30.051 30.300 -0.329 0.000 0.884 403 R HN 0.450 nan 8.270 nan 0.000 0.447 404 W N 0.918 122.164 121.300 -0.090 0.000 3.008 404 W HA 0.177 4.834 4.660 -0.005 0.000 0.355 404 W C -0.156 176.321 176.519 -0.070 0.000 1.095 404 W CA -0.926 56.384 57.345 -0.059 0.000 1.738 404 W CB -0.094 29.349 29.460 -0.027 0.000 1.091 404 W HN 0.027 nan 8.180 nan 0.000 0.574 405 N N 0.682 119.340 118.700 -0.070 0.000 2.416 405 N HA 0.038 4.776 4.740 -0.005 0.000 0.246 405 N C 0.715 176.301 175.510 0.128 0.000 1.260 405 N CA 0.005 52.994 53.050 -0.102 0.000 0.897 405 N CB 0.586 38.594 38.487 -0.798 0.000 1.110 405 N HN 0.041 nan 8.380 nan 0.000 0.439 406 R N 0.413 121.057 120.500 0.241 0.000 2.334 406 R HA 0.263 4.600 4.340 -0.005 0.000 0.220 406 R C 0.061 176.433 176.300 0.120 0.000 0.917 406 R CA 0.060 56.205 56.100 0.074 0.000 1.073 406 R CB -0.150 30.043 30.300 -0.180 0.000 1.056 406 R HN 0.802 nan 8.270 nan 0.000 0.506 407 G N 0.729 109.648 108.800 0.197 0.000 2.352 407 G HA2 0.128 4.085 3.960 -0.005 0.000 0.303 407 G HA3 0.128 4.085 3.960 -0.005 0.000 0.303 407 G C -1.384 173.695 174.900 0.298 0.000 1.593 407 G CA -0.990 44.227 45.100 0.196 0.000 0.963 407 G HN 0.026 nan 8.290 nan 0.000 0.685 408 I N 1.882 122.589 120.570 0.227 0.000 2.330 408 I HA 0.524 4.691 4.170 -0.005 0.000 0.289 408 I C 1.067 177.253 176.117 0.115 0.000 1.001 408 I CA -0.722 60.708 61.300 0.215 0.000 1.193 408 I CB 1.645 39.748 38.000 0.172 0.000 1.345 408 I HN 0.833 nan 8.210 nan 0.000 0.461 409 A N 6.523 129.402 122.820 0.098 0.000 2.540 409 A HA 0.182 4.499 4.320 -0.005 0.000 0.239 409 A C 0.081 177.658 177.584 -0.011 0.000 1.061 409 A CA 0.132 52.196 52.037 0.044 0.000 0.758 409 A CB 0.096 19.136 19.000 0.065 0.000 0.991 409 A HN 0.677 nan 8.150 nan 0.000 0.502 410 K N 2.151 122.485 120.400 -0.110 0.000 2.118 410 K HA 0.453 4.770 4.320 -0.005 0.000 0.264 410 K C -2.524 173.742 176.600 -0.557 0.000 1.000 410 K CA -1.420 54.732 56.287 -0.226 0.000 0.929 410 K CB 0.423 32.822 32.500 -0.168 0.000 1.021 410 K HN 0.424 nan 8.250 nan 0.000 0.463 411 P HA 0.001 nan 4.420 nan 0.000 0.267 411 P C -0.399 176.248 177.300 -1.089 0.000 1.200 411 P CA -0.072 62.074 63.100 -1.590 0.000 0.772 411 P CB 0.575 31.820 31.700 -0.759 0.000 0.855 412 G N 2.845 110.837 108.800 -1.346 0.000 2.491 412 G HA2 0.302 4.259 3.960 -0.005 0.000 0.238 412 G HA3 0.302 4.259 3.960 -0.005 0.000 0.238 412 G C -0.421 174.305 174.900 -0.291 0.000 1.277 412 G CA -0.305 44.472 45.100 -0.538 0.000 0.851 412 G HN 0.328 nan 8.290 nan 0.000 0.573 413 R N 0.532 120.933 120.500 -0.166 0.000 2.515 413 R HA 0.468 4.805 4.340 -0.005 0.000 0.291 413 R C 0.467 176.734 176.300 -0.054 0.000 1.046 413 R CA -0.309 55.733 56.100 -0.096 0.000 0.914 413 R CB 1.341 31.583 30.300 -0.096 0.000 1.191 413 R HN 1.431 nan 8.270 nan 0.000 0.435 414 G N 0.890 109.674 108.800 -0.027 0.000 2.198 414 G HA2 -0.276 3.682 3.960 -0.005 0.000 0.260 414 G HA3 -0.276 3.682 3.960 -0.005 0.000 0.260 414 G C 0.002 174.897 174.900 -0.009 0.000 1.025 414 G CA 0.670 45.761 45.100 -0.015 0.000 0.769 414 G HN 0.688 nan 8.290 nan 0.000 0.507 415 V N -4.487 115.427 119.914 -0.001 0.000 3.182 415 V HA 0.971 5.088 4.120 -0.005 0.000 0.308 415 V C 0.557 176.675 176.094 0.040 0.000 1.240 415 V CA -0.745 61.563 62.300 0.013 0.000 1.063 415 V CB 1.314 33.138 31.823 0.002 0.000 1.076 415 V HN 1.859 nan 8.190 nan 0.000 0.446 416 A N 0.420 123.269 122.820 0.047 0.000 2.498 416 A HA 0.555 4.872 4.320 -0.005 0.000 0.239 416 A C 1.564 179.213 177.584 0.109 0.000 1.068 416 A CA 0.857 52.932 52.037 0.063 0.000 0.766 416 A CB -0.579 18.450 19.000 0.048 0.000 1.003 416 A HN 2.915 nan 8.150 nan 0.000 0.497 417 G N 0.547 109.419 108.800 0.119 0.000 2.225 417 G HA2 -0.073 3.884 3.960 -0.005 0.000 0.254 417 G HA3 -0.073 3.884 3.960 -0.005 0.000 0.254 417 G C 1.262 176.340 174.900 0.297 0.000 0.988 417 G CA 1.180 46.398 45.100 0.197 0.000 0.625 417 G HN 1.979 nan 8.290 nan 0.000 0.527 418 A N -0.823 122.112 122.820 0.192 0.000 1.972 418 A HA 0.486 4.803 4.320 -0.005 0.000 0.219 418 A C 1.411 179.089 177.584 0.157 0.000 1.169 418 A CA 2.147 54.272 52.037 0.148 0.000 0.635 418 A CB 0.061 19.086 19.000 0.042 0.000 0.810 418 A HN 1.596 nan 8.150 nan 0.000 0.446 419 V N -0.251 119.736 119.914 0.123 0.000 2.588 419 V HA 0.366 4.483 4.120 -0.005 0.000 0.304 419 V C 0.195 176.338 176.094 0.082 0.000 1.042 419 V CA -0.756 61.606 62.300 0.103 0.000 0.877 419 V CB 1.775 33.644 31.823 0.077 0.000 0.996 419 V HN 0.470 nan 8.190 nan 0.000 0.425 420 K N 2.702 123.145 120.400 0.071 0.000 2.379 420 K HA 0.141 4.458 4.320 -0.005 0.000 0.194 420 K C -0.015 176.551 176.600 -0.058 0.000 1.031 420 K CA 0.743 57.036 56.287 0.010 0.000 1.037 420 K CB 0.234 32.736 32.500 0.004 0.000 0.824 420 K HN 0.835 nan 8.250 nan 0.000 0.516 421 D N 1.104 121.506 120.400 0.004 0.000 2.891 421 D HA -0.021 4.616 4.640 -0.005 0.000 0.312 421 D C 0.094 176.493 176.300 0.165 0.000 1.354 421 D CA -0.390 53.627 54.000 0.027 0.000 0.838 421 D CB -0.235 40.688 40.800 0.207 0.000 1.117 421 D HN -0.057 nan 8.370 nan 0.000 0.473 422 T N -2.751 111.845 114.554 0.070 0.000 2.813 422 T HA 0.192 4.540 4.350 -0.005 0.000 0.297 422 T C 1.589 176.423 174.700 0.223 0.000 1.036 422 T CA 0.030 62.206 62.100 0.126 0.000 1.044 422 T CB 1.479 70.387 68.868 0.067 0.000 0.993 422 T HN 0.077 nan 8.240 nan 0.000 0.535 423 S N 1.259 117.085 115.700 0.211 0.000 2.423 423 S HA -0.058 4.409 4.470 -0.005 0.000 0.231 423 S C 1.988 176.690 174.600 0.171 0.000 1.014 423 S CA 0.416 58.755 58.200 0.233 0.000 0.965 423 S CB -0.831 62.445 63.200 0.128 0.000 0.785 423 S HN 0.644 nan 8.310 nan 0.000 0.495 424 L N 0.511 121.796 121.223 0.103 0.000 2.093 424 L HA 0.055 4.392 4.340 -0.005 0.000 0.208 424 L C 2.525 179.417 176.870 0.037 0.000 1.085 424 L CA 1.212 56.090 54.840 0.063 0.000 0.755 424 L CB -0.417 41.669 42.059 0.045 0.000 0.904 424 L HN 0.322 nan 8.230 nan 0.000 0.435 425 I N -1.325 119.242 120.570 -0.006 0.000 2.353 425 I HA -0.278 3.890 4.170 -0.005 0.000 0.248 425 I C 2.177 178.204 176.117 -0.150 0.000 1.119 425 I CA 1.325 62.560 61.300 -0.109 0.000 1.417 425 I CB -0.127 37.749 38.000 -0.206 0.000 1.078 425 I HN 0.104 nan 8.210 nan 0.000 0.421 426 F N 1.011 120.968 119.950 0.012 0.000 2.206 426 F HA -0.180 4.344 4.527 -0.005 0.000 0.298 426 F C 2.589 178.391 175.800 0.004 0.000 1.090 426 F CA 1.261 59.264 58.000 0.005 0.000 1.323 426 F CB -0.232 38.771 39.000 0.006 0.000 1.028 426 F HN -0.073 nan 8.300 nan 0.000 0.492 427 K N 0.639 121.143 120.400 0.174 0.000 2.026 427 K HA -0.239 4.078 4.320 -0.005 0.000 0.208 427 K C 1.918 178.555 176.600 0.061 0.000 1.048 427 K CA 1.813 58.160 56.287 0.100 0.000 0.929 427 K CB -0.266 32.278 32.500 0.073 0.000 0.713 427 K HN 0.324 nan 8.250 nan 0.000 0.439 428 Q N -0.243 119.579 119.800 0.037 0.000 2.084 428 Q HA -0.114 4.223 4.340 -0.005 0.000 0.202 428 Q C 2.046 178.051 176.000 0.010 0.000 0.978 428 Q CA 2.124 57.936 55.803 0.015 0.000 0.844 428 Q CB -0.085 28.654 28.738 0.001 0.000 0.898 428 Q HN 0.395 nan 8.270 nan 0.000 0.426 429 T N 0.848 115.404 114.554 0.004 0.000 2.777 429 T HA -0.120 4.227 4.350 -0.005 0.000 0.266 429 T C 1.933 176.651 174.700 0.030 0.000 1.040 429 T CA 1.153 63.252 62.100 -0.002 0.000 1.141 429 T CB -0.267 68.585 68.868 -0.027 0.000 0.868 429 T HN 0.387 nan 8.240 nan 0.000 0.444 430 A N 1.853 124.711 122.820 0.063 0.000 1.972 430 A HA -0.116 4.201 4.320 -0.005 0.000 0.219 430 A C 1.845 179.447 177.584 0.030 0.000 1.169 430 A CA 1.446 53.516 52.037 0.056 0.000 0.635 430 A CB -0.459 18.582 19.000 0.068 0.000 0.810 430 A HN 0.312 nan 8.150 nan 0.000 0.446 431 D N -1.250 119.165 120.400 0.025 0.000 2.349 431 D HA 0.263 4.900 4.640 -0.005 0.000 0.224 431 D C 1.372 177.676 176.300 0.007 0.000 1.029 431 D CA 1.113 55.122 54.000 0.014 0.000 0.879 431 D CB -0.031 40.777 40.800 0.013 0.000 0.906 431 D HN 0.596 nan 8.370 nan 0.000 0.528 432 G N 0.762 109.565 108.800 0.004 0.000 2.157 432 G HA2 -0.303 3.655 3.960 -0.005 0.000 0.248 432 G HA3 -0.303 3.655 3.960 -0.005 0.000 0.248 432 G C 0.225 175.120 174.900 -0.007 0.000 0.979 432 G CA -0.235 44.862 45.100 -0.005 0.000 0.650 432 G HN 0.323 nan 8.290 nan 0.000 0.529 433 K N 1.081 121.479 120.400 -0.003 0.000 2.276 433 K HA 0.468 4.785 4.320 -0.005 0.000 0.285 433 K C 0.937 177.536 176.600 -0.002 0.000 1.062 433 K CA -0.529 55.761 56.287 0.004 0.000 0.918 433 K CB 0.981 33.486 32.500 0.009 0.000 1.055 433 K HN 0.302 nan 8.250 nan 0.000 0.477 434 R N 2.413 122.921 120.500 0.013 0.000 2.637 434 R HA 0.198 4.535 4.340 -0.005 0.000 0.269 434 R C -2.101 174.263 176.300 0.107 0.000 1.089 434 R CA -1.672 54.437 56.100 0.016 0.000 1.177 434 R CB -0.207 30.116 30.300 0.038 0.000 1.091 434 R HN 0.378 nan 8.270 nan 0.000 0.540 435 P HA 0.046 nan 4.420 nan 0.000 0.267 435 P C -0.447 176.976 177.300 0.206 0.000 1.200 435 P CA 0.203 63.413 63.100 0.184 0.000 0.772 435 P CB 0.813 32.657 31.700 0.240 0.000 0.855 436 G N 0.043 108.912 108.800 0.114 0.000 3.243 436 G HA2 0.371 4.329 3.960 -0.005 0.000 0.248 436 G HA3 0.371 4.329 3.960 -0.005 0.000 0.248 436 G C -1.136 173.844 174.900 0.134 0.000 1.267 436 G CA -0.078 45.085 45.100 0.105 0.000 0.906 436 G HN 0.471 nan 8.290 nan 0.000 0.592 437 Y N -0.387 119.902 120.300 -0.019 0.000 3.087 437 Y HA 0.440 4.987 4.550 -0.005 0.000 0.227 437 Y C 0.713 176.607 175.900 -0.011 0.000 1.015 437 Y CA 0.164 58.248 58.100 -0.027 0.000 1.399 437 Y CB 0.246 38.683 38.460 -0.038 0.000 1.483 437 Y HN 0.249 nan 8.280 nan 0.000 0.420 438 K N 2.268 122.612 120.400 -0.093 0.000 2.322 438 K HA 0.374 4.691 4.320 -0.005 0.000 0.283 438 K C -0.689 175.848 176.600 -0.105 0.000 1.042 438 K CA -0.356 55.817 56.287 -0.189 0.000 0.958 438 K CB 1.676 34.159 32.500 -0.029 0.000 0.984 438 K HN -0.023 nan 8.250 nan 0.000 0.473 439 V N 3.383 123.222 119.914 -0.125 0.000 2.521 439 V HA -0.024 4.093 4.120 -0.005 0.000 0.286 439 V C 0.675 176.742 176.094 -0.046 0.000 1.034 439 V CA -0.076 62.184 62.300 -0.067 0.000 1.045 439 V CB 0.612 32.401 31.823 -0.056 0.000 0.974 439 V HN 0.735 nan 8.190 nan 0.000 0.480 440 E N 4.226 124.406 120.200 -0.032 0.000 2.376 440 E HA 0.129 4.477 4.350 -0.005 0.000 0.266 440 E C -0.182 176.384 176.600 -0.057 0.000 1.009 440 E CA -0.158 56.221 56.400 -0.035 0.000 0.902 440 E CB 0.576 30.261 29.700 -0.025 0.000 0.972 440 E HN 0.673 nan 8.360 nan 0.000 0.439 441 Q N 2.901 122.659 119.800 -0.071 0.000 2.193 441 Q HA 0.390 4.727 4.340 -0.005 0.000 0.246 441 Q C 0.269 176.188 176.000 -0.135 0.000 0.959 441 Q CA -0.770 54.965 55.803 -0.113 0.000 0.904 441 Q CB 1.545 30.221 28.738 -0.103 0.000 1.238 441 Q HN 0.555 nan 8.270 nan 0.000 0.469 442 I N 0.000 120.446 120.570 -0.206 0.000 2.984 442 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 442 I CA 0.000 61.184 61.300 -0.194 0.000 1.566 442 I CB 0.000 37.832 38.000 -0.281 0.000 1.214 442 I HN 0.000 nan 8.210 nan 0.000 0.494