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_E 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 0.000 176.131 176.117 0.024 0.000 1.063 16 I CA 0.000 61.317 61.300 0.028 0.000 1.566 16 I CB 0.000 38.019 38.000 0.032 0.000 1.214 17 S N 3.093 118.807 115.700 0.025 0.000 2.565 17 S HA 0.305 4.775 4.470 0.000 0.000 0.274 17 S C 0.686 175.301 174.600 0.025 0.000 1.309 17 S CA -0.065 58.148 58.200 0.022 0.000 1.043 17 S CB 0.916 64.128 63.200 0.020 0.000 0.939 17 S HN 0.522 nan 8.310 nan 0.000 0.504 18 D N 3.291 123.703 120.400 0.020 0.000 2.371 18 D HA 0.130 4.770 4.640 0.000 0.000 0.221 18 D C 1.591 177.905 176.300 0.023 0.000 0.986 18 D CA 0.936 54.948 54.000 0.021 0.000 0.899 18 D CB -0.089 40.720 40.800 0.016 0.000 0.902 18 D HN 0.567 nan 8.370 nan 0.000 0.530 19 A N 0.816 123.650 122.820 0.023 0.000 2.208 19 A HA -0.007 4.313 4.320 0.000 0.000 0.209 19 A C 1.070 178.673 177.584 0.032 0.000 1.161 19 A CA -0.201 51.851 52.037 0.024 0.000 0.782 19 A CB -0.407 18.605 19.000 0.020 0.000 0.816 19 A HN 0.241 nan 8.150 nan 0.000 0.477 20 R N -1.192 119.331 120.500 0.038 0.000 2.694 20 R HA 0.509 4.849 4.340 0.000 0.000 0.268 20 R C 0.913 177.248 176.300 0.058 0.000 1.061 20 R CA 0.326 56.456 56.100 0.051 0.000 1.133 20 R CB 0.523 30.859 30.300 0.060 0.000 1.020 20 R HN -0.026 nan 8.270 nan 0.000 0.475 21 A N 2.762 125.624 122.820 0.070 0.000 1.969 21 A HA -0.186 4.134 4.320 0.000 0.000 0.218 21 A C 0.817 178.460 177.584 0.097 0.000 1.169 21 A CA 1.235 53.319 52.037 0.078 0.000 0.635 21 A CB -0.896 18.156 19.000 0.086 0.000 0.810 21 A HN 0.962 nan 8.150 nan 0.000 0.445 22 N N 1.295 120.066 118.700 0.119 0.000 2.968 22 N HA 0.111 4.851 4.740 0.000 0.000 0.271 22 N C -0.241 175.320 175.510 0.086 0.000 1.174 22 N CA -0.228 52.909 53.050 0.146 0.000 1.096 22 N CB -0.299 38.326 38.487 0.231 0.000 1.403 22 N HN 0.702 nan 8.380 nan 0.000 0.522 23 N N 0.295 119.026 118.700 0.051 0.000 2.379 23 N HA 0.182 4.922 4.740 0.000 0.000 0.260 23 N C 1.039 176.544 175.510 -0.008 0.000 1.254 23 N CA -0.702 52.362 53.050 0.024 0.000 0.958 23 N CB 0.767 39.266 38.487 0.019 0.000 1.208 23 N HN 0.250 nan 8.380 nan 0.000 0.532 24 A N 0.525 123.337 122.820 -0.014 0.000 1.927 24 A HA -0.252 4.068 4.320 0.000 0.000 0.220 24 A C 2.203 179.747 177.584 -0.067 0.000 1.185 24 A CA 1.428 53.443 52.037 -0.037 0.000 0.639 24 A CB -0.750 18.237 19.000 -0.023 0.000 0.820 24 A HN 0.759 nan 8.150 nan 0.000 0.451 25 K N -0.671 119.701 120.400 -0.048 0.000 2.057 25 K HA -0.121 4.199 4.320 0.000 0.000 0.207 25 K C 2.067 178.615 176.600 -0.086 0.000 1.049 25 K CA 2.080 58.335 56.287 -0.053 0.000 0.931 25 K CB -0.814 31.671 32.500 -0.026 0.000 0.714 25 K HN 0.495 nan 8.250 nan 0.000 0.440 26 T N 1.844 116.351 114.554 -0.077 0.000 2.708 26 T HA -0.125 4.225 4.350 0.000 0.000 0.266 26 T C 1.930 176.402 174.700 -0.380 0.000 1.037 26 T CA 1.358 63.400 62.100 -0.096 0.000 1.146 26 T CB -0.078 68.803 68.868 0.021 0.000 0.865 26 T HN 0.397 nan 8.240 nan 0.000 0.435 27 Q N 1.123 120.650 119.800 -0.456 0.000 2.124 27 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 27 Q C 2.671 178.275 176.000 -0.660 0.000 0.977 27 Q CA 1.618 56.899 55.803 -0.871 0.000 0.850 27 Q CB -0.350 28.190 28.738 -0.331 0.000 0.901 27 Q HN 0.651 nan 8.270 nan 0.000 0.429 28 S N 0.339 115.845 115.700 -0.324 0.000 2.474 28 S HA -0.150 4.320 4.470 0.000 0.000 0.235 28 S C 1.636 176.134 174.600 -0.170 0.000 0.997 28 S CA 0.798 58.884 58.200 -0.190 0.000 0.949 28 S CB -0.056 63.078 63.200 -0.110 0.000 0.766 28 S HN 0.347 nan 8.310 nan 0.000 0.517 29 Q N 0.065 119.734 119.800 -0.219 0.000 2.425 29 Q HA 0.086 4.426 4.340 0.000 0.000 0.204 29 Q C -0.106 175.897 176.000 0.005 0.000 0.933 29 Q CA 0.479 56.228 55.803 -0.091 0.000 0.939 29 Q CB 0.045 28.760 28.738 -0.038 0.000 1.044 29 Q HN 1.059 nan 8.270 nan 0.000 0.513 30 Y N -3.101 117.200 120.300 0.001 0.000 2.666 30 Y HA 0.403 4.953 4.550 0.000 0.000 0.264 30 Y C 1.138 177.060 175.900 0.037 0.000 1.054 30 Y CA -0.758 57.342 58.100 0.000 0.000 1.121 30 Y CB -0.444 37.984 38.460 -0.054 0.000 1.190 30 Y HN -0.174 nan 8.280 nan 0.000 0.587 31 Q N 2.365 122.226 119.800 0.102 0.000 2.084 31 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 31 Q C -1.006 175.051 176.000 0.096 0.000 0.978 31 Q CA 1.943 57.789 55.803 0.072 0.000 0.844 31 Q CB -0.963 27.781 28.738 0.011 0.000 0.898 31 Q HN 0.368 nan 8.270 nan 0.000 0.426 32 P HA -0.161 nan 4.420 nan 0.000 0.216 32 P C 0.598 178.029 177.300 0.218 0.000 1.150 32 P CA 1.159 64.353 63.100 0.156 0.000 0.837 32 P CB -0.262 31.531 31.700 0.156 0.000 0.786 33 Y N 1.024 121.387 120.300 0.104 0.000 2.224 33 Y HA -0.169 4.381 4.550 0.000 0.000 0.289 33 Y C 1.958 177.679 175.900 -0.298 0.000 1.146 33 Y CA 1.667 59.770 58.100 0.005 0.000 1.182 33 Y CB -0.332 38.091 38.460 -0.061 0.000 0.983 33 Y HN -0.179 nan 8.280 nan 0.000 0.524 34 K N -0.331 119.998 120.400 -0.118 0.000 2.147 34 K HA -0.150 4.170 4.320 0.000 0.000 0.205 34 K C 0.972 177.326 176.600 -0.411 0.000 1.049 34 K CA 1.437 57.449 56.287 -0.459 0.000 0.936 34 K CB -0.084 32.316 32.500 -0.167 0.000 0.722 34 K HN 0.338 nan 8.250 nan 0.000 0.446 35 D N 0.094 120.382 120.400 -0.187 0.000 2.340 35 D HA 0.003 4.643 4.640 0.000 0.000 0.220 35 D C 0.384 176.625 176.300 -0.098 0.000 1.039 35 D CA 0.310 54.247 54.000 -0.106 0.000 0.866 35 D CB 0.386 41.179 40.800 -0.011 0.000 0.913 35 D HN 0.092 nan 8.370 nan 0.000 0.523 36 A N 0.374 123.060 122.820 -0.223 0.000 3.163 36 A HA 0.541 4.862 4.320 0.000 0.000 0.283 36 A C 1.776 179.278 177.584 -0.136 0.000 1.412 36 A CA 0.117 52.011 52.037 -0.239 0.000 1.053 36 A CB -0.241 18.371 19.000 -0.646 0.000 1.082 36 A HN 0.088 nan 8.150 nan 0.000 0.639 37 A N -0.420 122.356 122.820 -0.074 0.000 1.933 37 A HA -0.124 4.196 4.320 0.000 0.000 0.218 37 A C 1.485 179.117 177.584 0.079 0.000 1.175 37 A CA 1.185 53.199 52.037 -0.039 0.000 0.628 37 A CB -0.585 18.371 19.000 -0.073 0.000 0.814 37 A HN 0.793 nan 8.150 nan 0.000 0.444 38 W N -0.640 120.692 121.300 0.054 0.000 3.180 38 W HA 0.409 5.069 4.660 0.000 0.000 0.254 38 W C 1.245 177.698 176.519 -0.110 0.000 1.318 38 W CA 1.161 58.515 57.345 0.016 0.000 1.608 38 W CB -0.220 29.233 29.460 -0.013 0.000 1.124 38 W HN 0.684 nan 8.180 nan 0.000 0.694 39 G N -0.340 108.475 108.800 0.026 0.000 2.612 39 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 39 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 39 G C -0.986 173.761 174.900 -0.255 0.000 1.274 39 G CA -1.372 43.477 45.100 -0.419 0.000 0.849 39 G HN -0.048 nan 8.290 nan 0.000 0.595 40 F N 0.252 120.144 119.950 -0.097 0.000 2.411 40 F HA 0.594 5.121 4.527 0.000 0.000 0.355 40 F C 1.240 177.123 175.800 0.139 0.000 1.117 40 F CA -0.639 57.395 58.000 0.057 0.000 1.139 40 F CB 1.242 40.242 39.000 -0.001 0.000 1.120 40 F HN 0.555 nan 8.300 nan 0.000 0.493 41 I N 3.512 124.259 120.570 0.296 0.000 2.934 41 I HA 0.274 4.444 4.170 0.000 0.000 0.315 41 I C -0.015 176.083 176.117 -0.031 0.000 0.997 41 I CA -0.397 60.968 61.300 0.110 0.000 1.184 41 I CB 0.926 38.937 38.000 0.018 0.000 1.400 41 I HN 0.808 nan 8.210 nan 0.000 0.549 42 N N 2.113 120.559 118.700 -0.424 0.000 2.814 42 N HA -0.186 4.554 4.740 0.000 0.000 0.247 42 N C -1.345 173.511 175.510 -1.091 0.000 1.089 42 N CA 0.242 52.697 53.050 -0.992 0.000 0.682 42 N CB -1.293 36.739 38.487 -0.758 0.000 0.970 42 N HN 0.567 nan 8.380 nan 0.000 0.554 43 H N -1.815 116.695 119.070 -0.933 0.000 2.980 43 H HA 0.447 5.003 4.556 0.000 0.000 0.367 43 H C -0.991 173.995 175.328 -0.569 0.000 1.206 43 H CA -0.485 55.249 56.048 -0.523 0.000 1.126 43 H CB 0.786 30.337 29.762 -0.351 0.000 1.838 43 H HN 0.152 nan 8.280 nan 0.000 0.552 44 W N 1.762 123.026 121.300 -0.061 0.000 2.315 44 W HA 0.429 5.089 4.660 0.000 0.000 0.316 44 W C -0.866 175.490 176.519 -0.271 0.000 1.211 44 W CA 0.007 57.347 57.345 -0.008 0.000 1.201 44 W CB 0.511 29.992 29.460 0.035 0.000 1.184 44 W HN 0.379 nan 8.180 nan 0.000 0.544 45 Y N 2.905 123.355 120.300 0.251 0.000 2.553 45 Y HA 0.370 4.920 4.550 0.000 0.000 0.347 45 Y C -1.989 173.747 175.900 -0.273 0.000 1.019 45 Y CA -2.923 55.154 58.100 -0.038 0.000 1.032 45 Y CB 2.031 40.404 38.460 -0.145 0.000 1.284 45 Y HN 0.131 nan 8.280 nan 0.000 0.466 46 P HA 0.191 nan 4.420 nan 0.000 0.276 46 P C -0.518 176.209 177.300 -0.955 0.000 1.230 46 P CA 0.235 62.395 63.100 -1.565 0.000 0.776 46 P CB 1.977 31.881 31.700 -2.994 0.000 0.888 47 A N 4.595 127.080 122.820 -0.557 0.000 1.938 47 A HA 0.358 4.678 4.320 0.000 0.000 0.207 47 A C 0.729 178.355 177.584 0.072 0.000 1.292 47 A CA 0.862 52.825 52.037 -0.123 0.000 0.700 47 A CB -0.057 18.900 19.000 -0.072 0.000 0.947 47 A HN 0.529 nan 8.150 nan 0.000 0.476 48 L N -2.149 119.060 121.223 -0.022 0.000 2.540 48 L HA 0.468 4.808 4.340 0.000 0.000 0.256 48 L C -1.328 175.515 176.870 -0.045 0.000 1.001 48 L CA -0.850 54.029 54.840 0.066 0.000 0.843 48 L CB 1.924 44.009 42.059 0.043 0.000 1.436 48 L HN 0.283 nan 8.230 nan 0.000 0.410 49 F N -0.285 119.671 119.950 0.010 0.000 2.382 49 F HA 0.165 4.692 4.527 0.000 0.000 0.331 49 F C 1.707 177.352 175.800 -0.258 0.000 1.121 49 F CA 0.021 57.909 58.000 -0.187 0.000 1.183 49 F CB 1.427 40.108 39.000 -0.531 0.000 1.207 49 F HN 0.522 nan 8.300 nan 0.000 0.555 50 T N -0.156 114.430 114.554 0.053 0.000 2.759 50 T HA -0.267 4.083 4.350 0.000 0.000 0.269 50 T C 1.668 176.393 174.700 0.041 0.000 1.042 50 T CA 2.136 64.260 62.100 0.040 0.000 1.140 50 T CB -0.619 68.295 68.868 0.077 0.000 0.864 50 T HN 0.680 nan 8.240 nan 0.000 0.455 51 H N 0.874 120.024 119.070 0.134 0.000 2.545 51 H HA 0.170 4.726 4.556 0.000 0.000 0.282 51 H C 1.600 176.983 175.328 0.091 0.000 1.020 51 H CA 0.908 57.005 56.048 0.082 0.000 1.243 51 H CB -0.446 29.336 29.762 0.034 0.000 1.377 51 H HN 0.397 nan 8.280 nan 0.000 0.581 52 E N -0.143 120.047 120.200 -0.016 0.000 2.489 52 E HA 0.136 4.486 4.350 0.000 0.000 0.193 52 E C -0.520 176.123 176.600 0.072 0.000 1.057 52 E CA -0.036 56.416 56.400 0.086 0.000 0.866 52 E CB 0.478 30.219 29.700 0.068 0.000 0.916 52 E HN 0.255 nan 8.360 nan 0.000 0.500 53 L N 1.562 122.822 121.223 0.062 0.000 2.529 53 L HA 0.232 4.572 4.340 0.000 0.000 0.258 53 L C -0.743 176.165 176.870 0.063 0.000 1.032 53 L CA -0.179 54.695 54.840 0.057 0.000 0.899 53 L CB 1.167 43.254 42.059 0.047 0.000 1.174 53 L HN -0.174 nan 8.230 nan 0.000 0.458 54 E N 0.927 121.166 120.200 0.064 0.000 2.359 54 E HA 0.253 4.603 4.350 0.000 0.000 0.255 54 E C -0.591 176.044 176.600 0.058 0.000 1.191 54 E CA -0.842 55.595 56.400 0.062 0.000 0.952 54 E CB 0.790 30.525 29.700 0.057 0.000 1.152 54 E HN 0.423 nan 8.360 nan 0.000 0.496 55 E N 1.046 121.278 120.200 0.055 0.000 2.480 55 E HA -0.129 4.221 4.350 0.000 0.000 0.258 55 E C -0.694 175.936 176.600 0.050 0.000 0.984 55 E CA 0.577 57.010 56.400 0.056 0.000 0.930 55 E CB -0.021 29.709 29.700 0.050 0.000 0.936 55 E HN 0.438 nan 8.360 nan 0.000 0.466 56 D N 1.645 122.079 120.400 0.057 0.000 3.028 56 D HA -0.229 4.411 4.640 0.000 0.000 0.207 56 D C -0.501 175.821 176.300 0.037 0.000 1.100 56 D CA 1.198 55.225 54.000 0.045 0.000 0.995 56 D CB -0.935 39.883 40.800 0.030 0.000 1.108 56 D HN 0.692 nan 8.370 nan 0.000 0.421 57 Q N 0.266 120.093 119.800 0.044 0.000 2.259 57 Q HA 0.458 4.798 4.340 0.000 0.000 0.249 57 Q C -0.678 175.348 176.000 0.042 0.000 0.914 57 Q CA -0.345 55.479 55.803 0.036 0.000 0.904 57 Q CB 1.355 30.116 28.738 0.040 0.000 1.213 57 Q HN 0.014 nan 8.270 nan 0.000 0.428 58 V N 3.297 123.228 119.914 0.029 0.000 2.604 58 V HA 0.427 4.547 4.120 0.000 0.000 0.305 58 V C -0.868 175.237 176.094 0.017 0.000 1.043 58 V CA -0.654 61.666 62.300 0.034 0.000 0.888 58 V CB 1.769 33.612 31.823 0.033 0.000 0.995 58 V HN 0.817 nan 8.190 nan 0.000 0.429 59 Q N 2.199 122.008 119.800 0.015 0.000 2.309 59 Q HA 0.693 5.034 4.340 0.000 0.000 0.273 59 Q C -0.577 175.400 176.000 -0.038 0.000 1.040 59 Q CA -0.126 55.668 55.803 -0.015 0.000 0.834 59 Q CB 2.266 30.995 28.738 -0.016 0.000 1.345 59 Q HN 0.942 nan 8.270 nan 0.000 0.414 60 G N 3.418 112.177 108.800 -0.068 0.000 2.379 60 G HA2 0.719 4.679 3.960 0.000 0.000 0.327 60 G HA3 0.719 4.679 3.960 0.000 0.000 0.327 60 G C -0.609 174.165 174.900 -0.210 0.000 1.145 60 G CA -0.499 44.544 45.100 -0.095 0.000 0.905 60 G HN 0.785 nan 8.290 nan 0.000 0.466 61 I N -1.764 118.647 120.570 -0.265 0.000 3.516 61 I HA 0.810 4.980 4.170 0.000 0.000 0.307 61 I C -1.217 174.729 176.117 -0.286 0.000 1.157 61 I CA -1.376 59.626 61.300 -0.498 0.000 0.983 61 I CB 2.482 40.076 38.000 -0.675 0.000 1.351 61 I HN 0.465 nan 8.210 nan 0.000 0.484 62 Q N 1.375 121.042 119.800 -0.220 0.000 2.268 62 Q HA 0.675 5.015 4.340 0.000 0.000 0.266 62 Q C -2.163 173.853 176.000 0.026 0.000 1.006 62 Q CA -0.519 55.247 55.803 -0.062 0.000 0.824 62 Q CB 2.801 31.536 28.738 -0.005 0.000 1.306 62 Q HN 0.716 nan 8.270 nan 0.000 0.424 63 I N 2.470 122.991 120.570 -0.082 0.000 2.569 63 I HA 0.298 4.468 4.170 0.000 0.000 0.290 63 I C -0.119 175.871 176.117 -0.211 0.000 1.088 63 I CA -0.849 60.344 61.300 -0.179 0.000 1.047 63 I CB 2.112 39.938 38.000 -0.291 0.000 1.237 63 I HN 0.912 nan 8.210 nan 0.000 0.421 64 C N 4.887 124.056 119.300 -0.219 0.000 4.356 64 C HA -0.161 4.300 4.460 0.000 0.000 0.296 64 C C 1.597 176.646 174.990 0.099 0.000 1.424 64 C CA 0.777 59.734 59.018 -0.103 0.000 2.000 64 C CB -2.450 25.182 27.740 -0.181 0.000 1.262 64 C HN 1.364 nan 8.230 nan 0.000 0.789 65 G N -1.993 106.919 108.800 0.187 0.000 2.205 65 G HA2 -0.210 3.750 3.960 0.000 0.000 0.261 65 G HA3 -0.210 3.750 3.960 0.000 0.000 0.261 65 G C -0.021 174.912 174.900 0.055 0.000 0.980 65 G CA 0.299 45.562 45.100 0.272 0.000 0.632 65 G HN 1.367 nan 8.290 nan 0.000 0.533 66 V N 2.491 122.387 119.914 -0.030 0.000 2.406 66 V HA 0.462 4.582 4.120 0.000 0.000 0.272 66 V C -1.796 174.231 176.094 -0.112 0.000 1.043 66 V CA -1.575 60.673 62.300 -0.086 0.000 0.915 66 V CB 1.488 33.214 31.823 -0.161 0.000 0.988 66 V HN 0.135 nan 8.190 nan 0.000 0.466 67 P HA 0.418 nan 4.420 nan 0.000 0.282 67 P C -0.692 176.548 177.300 -0.100 0.000 1.274 67 P CA 0.100 63.160 63.100 -0.068 0.000 0.770 67 P CB 0.489 32.175 31.700 -0.024 0.000 0.867 68 I N 3.014 123.502 120.570 -0.137 0.000 2.545 68 I HA 0.455 4.625 4.170 0.000 0.000 0.292 68 I C -0.392 175.685 176.117 -0.067 0.000 1.040 68 I CA -1.157 60.061 61.300 -0.137 0.000 1.068 68 I CB 2.608 40.447 38.000 -0.268 0.000 1.251 68 I HN 0.054 nan 8.210 nan 0.000 0.424 69 V N 7.412 127.328 119.914 0.004 0.000 2.540 69 V HA 0.599 4.719 4.120 0.000 0.000 0.302 69 V C -1.070 175.064 176.094 0.067 0.000 1.035 69 V CA -0.356 61.960 62.300 0.027 0.000 0.873 69 V CB 1.809 33.664 31.823 0.054 0.000 0.992 69 V HN 0.505 nan 8.190 nan 0.000 0.428 70 L N 6.667 127.924 121.223 0.056 0.000 2.342 70 L HA 0.769 5.109 4.340 0.000 0.000 0.271 70 L C -0.111 176.821 176.870 0.103 0.000 1.008 70 L CA -0.377 54.519 54.840 0.093 0.000 0.818 70 L CB 1.784 43.881 42.059 0.063 0.000 1.296 70 L HN 0.705 nan 8.230 nan 0.000 0.427 71 R N 1.398 121.990 120.500 0.154 0.000 2.626 71 R HA 0.531 4.871 4.340 0.000 0.000 0.274 71 R C -1.360 175.062 176.300 0.203 0.000 1.031 71 R CA -0.807 55.384 56.100 0.151 0.000 0.898 71 R CB 1.849 32.234 30.300 0.142 0.000 1.222 71 R HN 0.707 nan 8.270 nan 0.000 0.455 72 R N 3.718 124.309 120.500 0.153 0.000 2.295 72 R HA 0.457 4.797 4.340 0.000 0.000 0.324 72 R C -1.524 174.876 176.300 0.168 0.000 0.968 72 R CA -0.440 55.756 56.100 0.159 0.000 0.837 72 R CB 1.457 31.816 30.300 0.098 0.000 1.133 72 R HN 0.323 nan 8.270 nan 0.000 0.450 73 V N 5.539 125.596 119.914 0.239 0.000 2.483 73 V HA 0.225 4.345 4.120 0.000 0.000 0.297 73 V C -0.324 175.879 176.094 0.183 0.000 1.027 73 V CA -1.004 61.410 62.300 0.190 0.000 0.855 73 V CB 1.681 33.609 31.823 0.174 0.000 0.995 73 V HN 0.994 nan 8.190 nan 0.000 0.424 74 N N 3.940 122.710 118.700 0.117 0.000 2.740 74 N HA -0.221 4.519 4.740 0.000 0.000 0.248 74 N C 1.219 176.781 175.510 0.087 0.000 1.062 74 N CA 1.509 54.616 53.050 0.095 0.000 0.704 74 N CB -1.068 37.479 38.487 0.100 0.000 0.968 74 N HN 1.578 nan 8.380 nan 0.000 0.547 75 G N -0.910 107.937 108.800 0.079 0.000 2.267 75 G HA2 -0.388 3.572 3.960 0.000 0.000 0.257 75 G HA3 -0.388 3.572 3.960 0.000 0.000 0.257 75 G C 0.065 174.991 174.900 0.042 0.000 0.998 75 G CA 1.016 46.150 45.100 0.057 0.000 0.620 75 G HN 0.661 nan 8.290 nan 0.000 0.529 76 K N 0.679 121.114 120.400 0.060 0.000 2.183 76 K HA 0.605 4.925 4.320 0.000 0.000 0.274 76 K C 0.057 176.620 176.600 -0.061 0.000 1.009 76 K CA -0.658 55.605 56.287 -0.040 0.000 0.888 76 K CB 1.427 33.879 32.500 -0.079 0.000 1.078 76 K HN 0.019 nan 8.250 nan 0.000 0.459 77 V N 5.389 125.202 119.914 -0.168 0.000 2.509 77 V HA 0.388 4.508 4.120 0.000 0.000 0.284 77 V C -0.555 175.360 176.094 -0.299 0.000 1.047 77 V CA -0.425 61.823 62.300 -0.087 0.000 0.952 77 V CB 0.539 32.352 31.823 -0.017 0.000 0.988 77 V HN 0.590 nan 8.190 nan 0.000 0.469 78 F N 2.057 122.055 119.950 0.080 0.000 2.561 78 F HA 0.828 5.356 4.527 0.000 0.000 0.321 78 F C 0.283 176.144 175.800 0.102 0.000 1.065 78 F CA -0.673 57.382 58.000 0.091 0.000 0.934 78 F CB 2.087 41.136 39.000 0.082 0.000 1.215 78 F HN 0.537 nan 8.300 nan 0.000 0.471 79 A N 2.941 125.943 122.820 0.303 0.000 2.381 79 A HA 0.852 5.172 4.320 0.000 0.000 0.299 79 A C -1.744 176.027 177.584 0.311 0.000 1.049 79 A CA -0.437 51.756 52.037 0.260 0.000 0.715 79 A CB 0.907 20.046 19.000 0.230 0.000 1.222 79 A HN 0.584 nan 8.150 nan 0.000 0.428 80 L N 0.636 122.019 121.223 0.266 0.000 2.257 80 L HA 0.579 4.919 4.340 0.000 0.000 0.257 80 L C 0.378 177.422 176.870 0.291 0.000 1.033 80 L CA -0.654 54.320 54.840 0.222 0.000 0.835 80 L CB 1.390 43.496 42.059 0.078 0.000 1.398 80 L HN 0.738 nan 8.230 nan 0.000 0.429 81 K N 0.709 121.260 120.400 0.253 0.000 2.379 81 K HA 0.049 4.369 4.320 0.000 0.000 0.284 81 K C -0.497 176.124 176.600 0.035 0.000 1.044 81 K CA -0.223 56.196 56.287 0.221 0.000 0.974 81 K CB 0.428 33.024 32.500 0.160 0.000 0.962 81 K HN 0.508 nan 8.250 nan 0.000 0.474 82 D N 4.512 124.926 120.400 0.023 0.000 2.801 82 D HA -0.011 4.629 4.640 0.000 0.000 0.232 82 D C -1.035 175.266 176.300 0.002 0.000 1.128 82 D CA 0.476 54.482 54.000 0.010 0.000 1.003 82 D CB -0.110 40.694 40.800 0.007 0.000 1.110 82 D HN 0.483 nan 8.370 nan 0.000 0.477 83 Q N 2.136 121.915 119.800 -0.035 0.000 2.444 83 Q HA 0.161 4.501 4.340 0.000 0.000 0.239 83 Q C -1.382 174.572 176.000 -0.076 0.000 0.853 83 Q CA -0.703 55.079 55.803 -0.035 0.000 0.856 83 Q CB 0.825 29.548 28.738 -0.025 0.000 1.413 83 Q HN 0.314 nan 8.270 nan 0.000 0.437 84 C N 5.273 124.554 119.300 -0.031 0.000 2.642 84 C HA 0.148 4.608 4.460 0.000 0.000 0.420 84 C C 2.029 177.033 174.990 0.023 0.000 1.349 84 C CA -0.270 58.770 59.018 0.036 0.000 1.821 84 C CB -0.667 27.106 27.740 0.055 0.000 2.637 84 C HN 0.944 nan 8.230 nan 0.000 0.605 85 L N 4.132 125.436 121.223 0.135 0.000 2.478 85 L HA 0.046 4.386 4.340 0.000 0.000 0.223 85 L C 2.171 179.055 176.870 0.023 0.000 1.140 85 L CA 1.144 56.049 54.840 0.108 0.000 0.842 85 L CB -1.124 41.067 42.059 0.220 0.000 0.953 85 L HN 0.921 nan 8.230 nan 0.000 0.452 86 H N 2.254 121.096 119.070 -0.381 0.000 2.267 86 H HA 0.011 4.567 4.556 0.000 0.000 0.302 86 H C 0.873 176.011 175.328 -0.317 0.000 1.056 86 H CA 1.446 57.096 56.048 -0.665 0.000 1.269 86 H CB 0.348 29.235 29.762 -1.459 0.000 1.385 86 H HN 0.296 nan 8.280 nan 0.000 0.501 87 R N -0.541 119.719 120.500 -0.400 0.000 2.690 87 R HA 0.162 4.502 4.340 0.000 0.000 0.419 87 R C 0.414 176.626 176.300 -0.147 0.000 1.090 87 R CA 0.387 56.293 56.100 -0.324 0.000 1.064 87 R CB 1.326 31.363 30.300 -0.439 0.000 1.391 87 R HN 0.655 nan 8.270 nan 0.000 0.586 88 G N 1.105 109.842 108.800 -0.104 0.000 2.203 88 G HA2 -0.284 3.676 3.960 0.000 0.000 0.263 88 G HA3 -0.284 3.676 3.960 0.000 0.000 0.263 88 G C 0.367 175.243 174.900 -0.040 0.000 1.012 88 G CA 0.367 45.433 45.100 -0.056 0.000 0.749 88 G HN 0.193 nan 8.290 nan 0.000 0.512 89 V N 0.139 120.014 119.914 -0.065 0.000 2.811 89 V HA 0.253 4.373 4.120 0.000 0.000 0.302 89 V C 1.395 177.493 176.094 0.007 0.000 1.063 89 V CA -0.209 62.048 62.300 -0.071 0.000 1.088 89 V CB 1.187 32.840 31.823 -0.283 0.000 0.982 89 V HN 0.400 nan 8.190 nan 0.000 0.485 90 R N 3.198 123.766 120.500 0.114 0.000 2.248 90 R HA 0.267 4.607 4.340 0.000 0.000 0.328 90 R C 1.034 177.519 176.300 0.307 0.000 1.067 90 R CA -0.290 55.906 56.100 0.160 0.000 0.924 90 R CB 0.402 30.791 30.300 0.149 0.000 1.013 90 R HN 0.635 nan 8.270 nan 0.000 0.454 91 L N 1.705 123.062 121.223 0.222 0.000 2.127 91 L HA -0.234 4.106 4.340 0.000 0.000 0.211 91 L C 2.277 179.351 176.870 0.341 0.000 1.089 91 L CA 1.569 56.597 54.840 0.314 0.000 0.757 91 L CB -0.502 41.681 42.059 0.207 0.000 0.899 91 L HN 0.649 nan 8.230 nan 0.000 0.434 92 S N -1.052 114.770 115.700 0.202 0.000 2.515 92 S HA -0.119 4.351 4.470 0.000 0.000 0.231 92 S C 1.582 176.208 174.600 0.044 0.000 0.987 92 S CA 0.528 58.790 58.200 0.104 0.000 0.936 92 S CB -0.227 62.999 63.200 0.044 0.000 0.766 92 S HN 0.478 nan 8.310 nan 0.000 0.528 93 E N 1.130 121.386 120.200 0.092 0.000 2.204 93 E HA 0.021 4.371 4.350 0.000 0.000 0.194 93 E C 0.755 177.098 176.600 -0.429 0.000 0.989 93 E CA 0.722 57.056 56.400 -0.110 0.000 0.824 93 E CB 0.058 29.757 29.700 -0.001 0.000 0.756 93 E HN 0.503 nan 8.360 nan 0.000 0.477 94 K N 0.712 120.761 120.400 -0.585 0.000 2.984 94 K HA 0.199 4.519 4.320 0.000 0.000 0.211 94 K C -2.904 173.559 176.600 -0.228 0.000 1.174 94 K CA -1.881 54.033 56.287 -0.620 0.000 0.978 94 K CB 1.267 33.048 32.500 -1.198 0.000 1.212 94 K HN -0.235 nan 8.250 nan 0.000 0.589 95 P HA -0.080 nan 4.420 nan 0.000 0.253 95 P C -1.196 176.094 177.300 -0.018 0.000 1.159 95 P CA 0.655 63.751 63.100 -0.007 0.000 0.779 95 P CB 0.524 32.209 31.700 -0.025 0.000 0.745 96 T N 4.039 118.611 114.554 0.029 0.000 2.906 96 T HA 0.398 4.748 4.350 0.000 0.000 0.302 96 T C -0.809 173.810 174.700 -0.134 0.000 1.002 96 T CA -0.217 61.836 62.100 -0.078 0.000 0.988 96 T CB 0.379 69.272 68.868 0.042 0.000 0.972 96 T HN 0.265 nan 8.240 nan 0.000 0.447 97 C N 2.819 121.956 119.300 -0.272 0.000 2.431 97 C HA 0.501 4.961 4.460 0.000 0.000 0.321 97 C C 0.815 175.612 174.990 -0.322 0.000 1.202 97 C CA -0.791 58.117 59.018 -0.184 0.000 1.398 97 C CB 0.024 27.732 27.740 -0.053 0.000 2.047 97 C HN 1.012 nan 8.230 nan 0.000 0.465 98 F N 1.237 121.210 119.950 0.040 0.000 2.656 98 F HA 0.139 4.666 4.527 0.000 0.000 0.291 98 F C 1.721 177.529 175.800 0.014 0.000 1.122 98 F CA 0.431 58.447 58.000 0.026 0.000 1.427 98 F CB 0.243 39.255 39.000 0.019 0.000 1.125 98 F HN 0.674 nan 8.300 nan 0.000 0.583 99 T N -3.926 110.721 114.554 0.155 0.000 2.838 99 T HA 0.321 4.671 4.350 0.000 0.000 0.292 99 T C 0.640 175.363 174.700 0.039 0.000 1.113 99 T CA -0.880 61.272 62.100 0.086 0.000 1.008 99 T CB 2.008 70.918 68.868 0.070 0.000 1.259 99 T HN -0.312 nan 8.240 nan 0.000 0.520 100 K N 0.665 121.078 120.400 0.022 0.000 2.439 100 K HA 0.050 4.370 4.320 0.000 0.000 0.197 100 K C 1.851 178.423 176.600 -0.047 0.000 1.041 100 K CA 1.156 57.446 56.287 0.004 0.000 0.970 100 K CB -0.153 32.358 32.500 0.018 0.000 0.773 100 K HN 0.768 nan 8.250 nan 0.000 0.479 101 S N -0.760 114.906 115.700 -0.057 0.000 2.578 101 S HA 0.058 4.528 4.470 0.000 0.000 0.231 101 S C 0.661 175.194 174.600 -0.112 0.000 0.994 101 S CA -0.432 57.690 58.200 -0.130 0.000 0.956 101 S CB 0.075 63.222 63.200 -0.089 0.000 0.870 101 S HN 0.202 nan 8.310 nan 0.000 0.494 102 T N -0.790 113.741 114.554 -0.037 0.000 2.838 102 T HA 0.762 5.112 4.350 0.000 0.000 0.292 102 T C -1.072 173.667 174.700 0.066 0.000 1.113 102 T CA -0.858 61.256 62.100 0.023 0.000 1.008 102 T CB 1.849 70.753 68.868 0.060 0.000 1.259 102 T HN 0.161 nan 8.240 nan 0.000 0.520 103 I N 0.987 121.641 120.570 0.140 0.000 2.644 103 I HA 0.550 4.720 4.170 0.000 0.000 0.291 103 I C -1.162 175.118 176.117 0.271 0.000 1.180 103 I CA -0.356 61.049 61.300 0.176 0.000 1.040 103 I CB 2.170 40.274 38.000 0.173 0.000 1.255 103 I HN 0.910 nan 8.210 nan 0.000 0.422 104 S N 5.257 121.110 115.700 0.254 0.000 2.607 104 S HA 0.415 4.885 4.470 0.000 0.000 0.303 104 S C -0.703 174.098 174.600 0.336 0.000 1.086 104 S CA -0.424 57.960 58.200 0.307 0.000 0.995 104 S CB 1.968 65.390 63.200 0.369 0.000 1.084 104 S HN 0.727 nan 8.310 nan 0.000 0.507 105 C N 4.554 124.056 119.300 0.337 0.000 2.514 105 C HA 0.354 4.814 4.460 0.000 0.000 0.392 105 C C 1.678 176.791 174.990 0.206 0.000 1.294 105 C CA -0.782 58.374 59.018 0.231 0.000 1.957 105 C CB -0.936 26.916 27.740 0.186 0.000 2.541 105 C HN 1.028 nan 8.230 nan 0.000 0.569 106 W N 4.622 126.033 121.300 0.185 0.000 2.961 106 W HA -0.001 4.659 4.660 0.000 0.000 0.240 106 W C 1.188 177.815 176.519 0.179 0.000 1.305 106 W CA 0.007 57.441 57.345 0.147 0.000 1.465 106 W CB -1.270 28.233 29.460 0.072 0.000 1.135 106 W HN 0.924 nan 8.180 nan 0.000 0.688 107 Y N 1.175 121.273 120.300 -0.336 0.000 2.226 107 Y HA -0.077 4.473 4.550 0.000 0.000 0.281 107 Y C 1.633 177.332 175.900 -0.335 0.000 1.107 107 Y CA 1.473 59.320 58.100 -0.422 0.000 1.109 107 Y CB -0.314 37.746 38.460 -0.667 0.000 1.047 107 Y HN -0.113 nan 8.280 nan 0.000 0.494 108 H N -0.908 118.196 119.070 0.056 0.000 2.652 108 H HA 0.273 4.829 4.556 0.000 0.000 0.274 108 H C 1.013 176.418 175.328 0.129 0.000 1.021 108 H CA 0.517 56.579 56.048 0.023 0.000 1.187 108 H CB 0.968 30.683 29.762 -0.077 0.000 1.505 108 H HN 0.614 nan 8.280 nan 0.000 0.530 109 G N 0.508 109.464 108.800 0.260 0.000 2.136 109 G HA2 -0.301 3.659 3.960 0.000 0.000 0.242 109 G HA3 -0.301 3.659 3.960 0.000 0.000 0.242 109 G C -0.209 174.806 174.900 0.191 0.000 0.989 109 G CA -0.446 44.791 45.100 0.230 0.000 0.682 109 G HN 0.192 nan 8.290 nan 0.000 0.522 110 F N 2.019 121.944 119.950 -0.042 0.000 2.602 110 F HA 0.412 4.939 4.527 0.000 0.000 0.385 110 F C 1.274 176.832 175.800 -0.403 0.000 1.063 110 F CA 0.721 58.581 58.000 -0.234 0.000 1.233 110 F CB 0.795 39.724 39.000 -0.118 0.000 1.067 110 F HN 0.005 nan 8.300 nan 0.000 0.564 111 T N 5.537 119.775 114.554 -0.527 0.000 2.829 111 T HA 0.636 4.986 4.350 0.000 0.000 0.280 111 T C -0.864 173.405 174.700 -0.718 0.000 0.999 111 T CA -0.427 61.415 62.100 -0.431 0.000 0.983 111 T CB 0.740 69.518 68.868 -0.150 0.000 0.968 111 T HN 0.133 nan 8.240 nan 0.000 0.446 112 F N 0.839 120.833 119.950 0.074 0.000 2.546 112 F HA 0.441 4.968 4.527 0.000 0.000 0.320 112 F C 0.380 176.189 175.800 0.014 0.000 1.076 112 F CA -1.474 56.553 58.000 0.046 0.000 0.928 112 F CB 1.168 40.209 39.000 0.068 0.000 1.189 112 F HN 0.450 nan 8.300 nan 0.000 0.465 113 D N 1.867 122.364 120.400 0.162 0.000 2.348 113 D HA 0.215 4.855 4.640 0.000 0.000 0.253 113 D C 0.998 177.318 176.300 0.032 0.000 1.161 113 D CA 0.044 54.076 54.000 0.054 0.000 0.876 113 D CB 0.882 41.701 40.800 0.030 0.000 1.160 113 D HN 0.544 nan 8.370 nan 0.000 0.459 114 L N 2.852 124.020 121.223 -0.091 0.000 2.079 114 L HA -0.139 4.201 4.340 0.000 0.000 0.210 114 L C 2.142 178.957 176.870 -0.092 0.000 1.081 114 L CA 1.171 55.895 54.840 -0.193 0.000 0.752 114 L CB -0.397 41.274 42.059 -0.647 0.000 0.896 114 L HN 0.579 nan 8.230 nan 0.000 0.433 115 E N 0.248 120.384 120.200 -0.107 0.000 2.028 115 E HA -0.193 4.157 4.350 0.000 0.000 0.191 115 E C 2.036 178.702 176.600 0.109 0.000 0.988 115 E CA 2.170 58.632 56.400 0.104 0.000 0.799 115 E CB -0.017 29.728 29.700 0.075 0.000 0.755 115 E HN 0.455 nan 8.360 nan 0.000 0.447 116 T N -4.361 110.230 114.554 0.063 0.000 3.014 116 T HA 0.320 4.670 4.350 0.000 0.000 0.250 116 T C 1.581 176.314 174.700 0.055 0.000 1.060 116 T CA 0.564 62.697 62.100 0.055 0.000 1.040 116 T CB 0.396 69.290 68.868 0.043 0.000 0.971 116 T HN 0.407 nan 8.240 nan 0.000 0.497 117 G N 1.742 110.590 108.800 0.080 0.000 2.179 117 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 117 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 117 G C 0.024 175.040 174.900 0.193 0.000 0.977 117 G CA 0.385 45.548 45.100 0.106 0.000 0.641 117 G HN 0.866 nan 8.290 nan 0.000 0.533 118 K N 0.266 120.752 120.400 0.144 0.000 2.414 118 K HA 0.373 4.693 4.320 0.000 0.000 0.272 118 K C 0.489 177.190 176.600 0.168 0.000 0.993 118 K CA -0.736 55.633 56.287 0.137 0.000 0.964 118 K CB 0.276 32.811 32.500 0.059 0.000 0.925 118 K HN 0.282 nan 8.250 nan 0.000 0.487 119 L N 7.032 128.329 121.223 0.125 0.000 2.454 119 L HA 0.026 4.366 4.340 0.000 0.000 0.284 119 L C 0.725 177.500 176.870 -0.159 0.000 1.139 119 L CA 0.241 55.023 54.840 -0.098 0.000 0.911 119 L CB 0.607 42.606 42.059 -0.099 0.000 1.262 119 L HN 0.599 nan 8.230 nan 0.000 0.453 120 V N 1.634 121.443 119.914 -0.175 0.000 2.951 120 V HA 0.237 4.357 4.120 0.000 0.000 0.255 120 V C 0.909 176.893 176.094 -0.184 0.000 1.088 120 V CA 1.240 63.457 62.300 -0.139 0.000 1.109 120 V CB -0.645 31.124 31.823 -0.091 0.000 0.724 120 V HN 0.900 nan 8.190 nan 0.000 0.471 121 T N -1.095 113.296 114.554 -0.272 0.000 2.652 121 T HA 0.531 4.881 4.350 0.000 0.000 0.303 121 T C -2.140 172.326 174.700 -0.390 0.000 1.738 121 T CA -0.384 61.546 62.100 -0.284 0.000 0.969 121 T CB 1.237 69.983 68.868 -0.203 0.000 1.778 121 T HN 0.217 nan 8.240 nan 0.000 0.494 122 I N 2.765 123.121 120.570 -0.357 0.000 2.468 122 I HA 0.316 4.486 4.170 0.000 0.000 0.284 122 I C 1.498 177.489 176.117 -0.209 0.000 1.038 122 I CA -0.839 60.242 61.300 -0.364 0.000 1.083 122 I CB 2.022 39.710 38.000 -0.520 0.000 1.223 122 I HN 0.508 nan 8.210 nan 0.000 0.443 123 V N 4.613 124.441 119.914 -0.145 0.000 2.277 123 V HA -0.365 3.755 4.120 0.000 0.000 0.253 123 V C 2.256 178.286 176.094 -0.106 0.000 1.067 123 V CA 2.791 65.004 62.300 -0.146 0.000 1.047 123 V CB -0.545 31.210 31.823 -0.113 0.000 0.649 123 V HN 0.939 nan 8.190 nan 0.000 0.447 124 A N -0.994 121.793 122.820 -0.055 0.000 2.251 124 A HA 0.132 4.452 4.320 0.000 0.000 0.209 124 A C 1.048 178.592 177.584 -0.067 0.000 1.187 124 A CA 0.767 52.783 52.037 -0.035 0.000 0.823 124 A CB -0.273 18.742 19.000 0.025 0.000 0.846 124 A HN 0.549 nan 8.150 nan 0.000 0.486 125 N N -0.752 117.881 118.700 -0.113 0.000 2.805 125 N HA 0.123 4.863 4.740 0.000 0.000 0.216 125 N C -2.556 172.857 175.510 -0.161 0.000 1.447 125 N CA -0.951 52.024 53.050 -0.126 0.000 0.785 125 N CB 0.917 39.322 38.487 -0.136 0.000 1.458 125 N HN -0.047 nan 8.380 nan 0.000 0.547 126 P HA -0.058 nan 4.420 nan 0.000 0.229 126 P C -0.012 177.209 177.300 -0.132 0.000 1.150 126 P CA 1.156 64.168 63.100 -0.146 0.000 0.765 126 P CB 0.491 32.118 31.700 -0.122 0.000 0.783 127 E N -0.494 119.635 120.200 -0.118 0.000 2.583 127 E HA 0.074 4.424 4.350 0.000 0.000 0.213 127 E C -0.112 176.426 176.600 -0.105 0.000 0.989 127 E CA -0.317 56.023 56.400 -0.100 0.000 0.991 127 E CB 0.119 29.773 29.700 -0.077 0.000 1.040 127 E HN 0.272 nan 8.360 nan 0.000 0.481 128 D N 2.184 122.504 120.400 -0.133 0.000 2.443 128 D HA -0.064 4.576 4.640 0.000 0.000 0.239 128 D C 1.375 177.603 176.300 -0.120 0.000 1.136 128 D CA 0.332 54.254 54.000 -0.131 0.000 0.879 128 D CB 0.866 41.559 40.800 -0.177 0.000 1.195 128 D HN 0.013 nan 8.370 nan 0.000 0.443 129 K N 2.810 123.157 120.400 -0.087 0.000 2.442 129 K HA -0.116 4.204 4.320 0.000 0.000 0.198 129 K C 1.599 178.156 176.600 -0.072 0.000 1.042 129 K CA 0.488 56.733 56.287 -0.070 0.000 0.958 129 K CB -0.044 32.428 32.500 -0.047 0.000 0.766 129 K HN 0.357 nan 8.250 nan 0.000 0.474 130 L N 1.869 123.037 121.223 -0.091 0.000 2.156 130 L HA 0.142 4.482 4.340 0.000 0.000 0.208 130 L C 0.638 177.440 176.870 -0.113 0.000 1.095 130 L CA 0.839 55.631 54.840 -0.079 0.000 0.770 130 L CB -0.107 41.909 42.059 -0.072 0.000 0.914 130 L HN 0.158 nan 8.230 nan 0.000 0.439 131 I N 0.737 121.203 120.570 -0.174 0.000 2.826 131 I HA 0.034 4.204 4.170 0.000 0.000 0.295 131 I C 1.674 177.724 176.117 -0.110 0.000 1.213 131 I CA 0.984 62.172 61.300 -0.186 0.000 1.436 131 I CB -0.425 37.453 38.000 -0.203 0.000 1.348 131 I HN 0.507 nan 8.210 nan 0.000 0.570 132 G N 3.956 112.701 108.800 -0.091 0.000 2.245 132 G HA2 -0.366 3.594 3.960 0.000 0.000 0.264 132 G HA3 -0.366 3.594 3.960 0.000 0.000 0.264 132 G C 0.915 175.801 174.900 -0.023 0.000 0.985 132 G CA 0.775 45.845 45.100 -0.049 0.000 0.625 132 G HN 0.767 nan 8.290 nan 0.000 0.536 133 T N -3.057 111.484 114.554 -0.021 0.000 3.129 133 T HA 0.475 4.826 4.350 0.000 0.000 0.251 133 T C 0.838 175.551 174.700 0.021 0.000 1.117 133 T CA 1.825 63.923 62.100 -0.003 0.000 1.034 133 T CB 0.673 69.537 68.868 -0.006 0.000 0.968 133 T HN 1.250 nan 8.240 nan 0.000 0.526 134 T N -1.406 113.172 114.554 0.039 0.000 2.653 134 T HA 0.631 4.981 4.350 0.000 0.000 0.306 134 T C -1.242 173.530 174.700 0.120 0.000 1.426 134 T CA 0.132 62.277 62.100 0.074 0.000 1.008 134 T CB 1.216 70.141 68.868 0.095 0.000 1.692 134 T HN 0.761 nan 8.240 nan 0.000 0.483 135 G N -0.207 108.689 108.800 0.159 0.000 2.342 135 G HA2 0.527 4.487 3.960 0.000 0.000 0.297 135 G HA3 0.527 4.487 3.960 0.000 0.000 0.297 135 G C -0.988 173.983 174.900 0.118 0.000 1.313 135 G CA 0.122 45.364 45.100 0.236 0.000 0.830 135 G HN 1.521 nan 8.290 nan 0.000 0.506 136 V N -1.994 117.924 119.914 0.006 0.000 2.973 136 V HA 0.850 4.970 4.120 0.000 0.000 0.314 136 V C 0.567 176.599 176.094 -0.104 0.000 1.066 136 V CA -0.501 61.717 62.300 -0.138 0.000 1.021 136 V CB 1.210 32.796 31.823 -0.395 0.000 1.076 136 V HN 0.919 nan 8.190 nan 0.000 0.462 137 T N 3.009 117.486 114.554 -0.128 0.000 2.930 137 T HA 0.411 4.761 4.350 0.000 0.000 0.306 137 T C 0.434 174.899 174.700 -0.392 0.000 1.045 137 T CA 0.511 62.459 62.100 -0.254 0.000 1.134 137 T CB 0.395 69.082 68.868 -0.303 0.000 0.961 137 T HN 1.229 nan 8.240 nan 0.000 0.545 138 T N 0.305 114.601 114.554 -0.429 0.000 2.925 138 T HA 0.630 4.980 4.350 0.000 0.000 0.285 138 T C -1.220 173.135 174.700 -0.576 0.000 1.021 138 T CA -0.850 61.064 62.100 -0.310 0.000 1.042 138 T CB 0.739 69.567 68.868 -0.067 0.000 1.037 138 T HN 0.483 nan 8.240 nan 0.000 0.481 139 Y N 1.725 122.066 120.300 0.067 0.000 2.326 139 Y HA 0.431 4.981 4.550 0.000 0.000 0.329 139 Y C -2.292 173.649 175.900 0.067 0.000 0.973 139 Y CA -2.676 55.453 58.100 0.049 0.000 1.162 139 Y CB 1.760 40.228 38.460 0.012 0.000 1.147 139 Y HN 0.528 nan 8.280 nan 0.000 0.456 140 P HA -0.003 nan 4.420 nan 0.000 0.264 140 P C -0.504 176.949 177.300 0.255 0.000 1.183 140 P CA 0.301 63.485 63.100 0.140 0.000 0.763 140 P CB 1.238 32.963 31.700 0.042 0.000 0.807 141 V N 4.013 124.103 119.914 0.294 0.000 2.715 141 V HA 0.361 4.481 4.120 0.000 0.000 0.310 141 V C 0.007 176.332 176.094 0.385 0.000 1.054 141 V CA -0.335 62.182 62.300 0.361 0.000 0.928 141 V CB 1.779 33.686 31.823 0.140 0.000 1.007 141 V HN 0.663 nan 8.190 nan 0.000 0.437 142 H N 3.178 122.416 119.070 0.281 0.000 3.177 142 H HA 0.388 4.944 4.556 0.000 0.000 0.314 142 H C -0.842 174.531 175.328 0.074 0.000 1.059 142 H CA -0.418 55.652 56.048 0.037 0.000 1.515 142 H CB 1.332 30.888 29.762 -0.342 0.000 1.672 142 H HN 0.822 nan 8.280 nan 0.000 0.514 143 E N 4.255 124.597 120.200 0.237 0.000 2.174 143 E HA 0.509 4.859 4.350 0.000 0.000 0.282 143 E C -1.317 175.412 176.600 0.216 0.000 0.992 143 E CA -0.728 55.785 56.400 0.188 0.000 0.803 143 E CB 1.401 31.142 29.700 0.069 0.000 1.090 143 E HN 0.282 nan 8.360 nan 0.000 0.396 144 V N 5.445 125.484 119.914 0.209 0.000 2.817 144 V HA 0.212 4.332 4.120 0.000 0.000 0.303 144 V C -1.079 175.093 176.094 0.130 0.000 1.151 144 V CA -0.723 61.676 62.300 0.165 0.000 0.929 144 V CB 1.860 33.784 31.823 0.169 0.000 1.030 144 V HN 0.956 nan 8.190 nan 0.000 0.427 145 N N 4.634 123.393 118.700 0.099 0.000 2.698 145 N HA -0.215 4.525 4.740 0.000 0.000 0.258 145 N C 1.070 176.640 175.510 0.100 0.000 0.978 145 N CA 1.845 54.950 53.050 0.091 0.000 0.777 145 N CB -0.927 37.615 38.487 0.093 0.000 0.907 145 N HN 1.884 nan 8.380 nan 0.000 0.543 146 G N -1.914 106.944 108.800 0.096 0.000 2.176 146 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 146 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 146 G C 0.005 174.994 174.900 0.148 0.000 0.979 146 G CA 0.558 45.730 45.100 0.121 0.000 0.641 146 G HN 0.354 nan 8.290 nan 0.000 0.530 147 M N 0.290 119.921 119.600 0.053 0.000 2.383 147 M HA 0.574 5.055 4.480 0.000 0.000 0.325 147 M C -0.120 176.040 176.300 -0.232 0.000 1.092 147 M CA -0.740 54.450 55.300 -0.183 0.000 0.961 147 M CB 1.780 34.159 32.600 -0.369 0.000 1.672 147 M HN 0.062 nan 8.290 nan 0.000 0.438 148 I N 3.419 123.767 120.570 -0.371 0.000 2.371 148 I HA 0.331 4.501 4.170 0.000 0.000 0.282 148 I C -1.011 174.891 176.117 -0.360 0.000 1.031 148 I CA -0.296 60.881 61.300 -0.206 0.000 1.180 148 I CB 0.584 38.527 38.000 -0.094 0.000 1.336 148 I HN 0.465 nan 8.210 nan 0.000 0.467 149 F N 5.455 125.356 119.950 -0.082 0.000 2.397 149 F HA 0.581 5.108 4.527 0.000 0.000 0.331 149 F C 0.244 176.209 175.800 0.275 0.000 1.090 149 F CA -0.655 57.332 58.000 -0.021 0.000 1.065 149 F CB 1.579 40.526 39.000 -0.088 0.000 1.184 149 F HN -0.002 nan 8.300 nan 0.000 0.499 150 V N 2.897 123.099 119.914 0.481 0.000 2.789 150 V HA 0.273 4.393 4.120 0.000 0.000 0.311 150 V C -1.112 175.101 176.094 0.198 0.000 1.073 150 V CA -0.990 61.523 62.300 0.355 0.000 0.921 150 V CB 2.147 34.046 31.823 0.127 0.000 1.009 150 V HN 0.518 nan 8.190 nan 0.000 0.426 151 F N 4.672 124.366 119.950 -0.426 0.000 2.368 151 F HA 0.508 5.035 4.527 0.000 0.000 0.362 151 F C 0.120 175.766 175.800 -0.257 0.000 1.137 151 F CA -0.461 57.043 58.000 -0.826 0.000 1.161 151 F CB 0.794 38.893 39.000 -1.501 0.000 1.265 151 F HN 0.269 nan 8.300 nan 0.000 0.530 152 V N 7.720 127.361 119.914 -0.455 0.000 2.405 152 V HA 0.333 4.453 4.120 0.000 0.000 0.264 152 V C 0.050 175.858 176.094 -0.475 0.000 1.048 152 V CA -0.197 61.916 62.300 -0.313 0.000 0.966 152 V CB 0.074 31.774 31.823 -0.206 0.000 1.015 152 V HN 0.771 nan 8.190 nan 0.000 0.477 153 R N 3.039 123.443 120.500 -0.160 0.000 2.888 153 R HA 0.702 5.042 4.340 0.000 0.000 0.264 153 R C -0.736 175.579 176.300 0.025 0.000 1.045 153 R CA -1.040 54.911 56.100 -0.249 0.000 0.962 153 R CB 1.895 32.054 30.300 -0.234 0.000 1.210 153 R HN 0.516 nan 8.270 nan 0.000 0.479 154 E N 0.527 120.740 120.200 0.021 0.000 2.390 154 E HA -0.007 4.343 4.350 0.000 0.000 0.261 154 E C -0.118 176.548 176.600 0.110 0.000 1.076 154 E CA -0.450 56.001 56.400 0.085 0.000 0.905 154 E CB 0.619 30.384 29.700 0.107 0.000 0.984 154 E HN 0.526 nan 8.360 nan 0.000 0.427 155 D N 1.540 121.983 120.400 0.072 0.000 2.190 155 D HA -0.176 4.464 4.640 0.000 0.000 0.200 155 D C 0.982 177.311 176.300 0.049 0.000 0.992 155 D CA 1.391 55.413 54.000 0.037 0.000 0.854 155 D CB -0.135 40.679 40.800 0.023 0.000 0.936 155 D HN 0.487 nan 8.370 nan 0.000 0.462 156 D N -0.932 119.514 120.400 0.078 0.000 2.368 156 D HA -0.070 4.570 4.640 0.000 0.000 0.218 156 D C 0.028 176.385 176.300 0.095 0.000 1.112 156 D CA -0.607 53.431 54.000 0.064 0.000 0.834 156 D CB -1.045 39.778 40.800 0.039 0.000 0.953 156 D HN 0.070 nan 8.370 nan 0.000 0.505 157 F N 2.372 122.332 119.950 0.017 0.000 2.466 157 F HA 0.309 4.836 4.527 0.000 0.000 0.363 157 F C -2.032 173.786 175.800 0.030 0.000 1.109 157 F CA -2.266 55.759 58.000 0.041 0.000 1.161 157 F CB 0.508 39.559 39.000 0.085 0.000 1.117 157 F HN -0.237 nan 8.300 nan 0.000 0.539 158 P HA -0.024 nan 4.420 nan 0.000 0.265 158 P C 0.061 177.318 177.300 -0.071 0.000 1.187 158 P CA 0.144 63.141 63.100 -0.172 0.000 0.766 158 P CB 0.710 32.260 31.700 -0.249 0.000 0.820 159 D N 1.648 122.040 120.400 -0.014 0.000 2.117 159 D HA -0.175 4.465 4.640 0.000 0.000 0.197 159 D C 1.626 177.913 176.300 -0.021 0.000 0.987 159 D CA 1.433 55.440 54.000 0.012 0.000 0.829 159 D CB -0.315 40.489 40.800 0.007 0.000 0.961 159 D HN 0.655 nan 8.370 nan 0.000 0.460 160 E N 0.398 120.568 120.200 -0.051 0.000 2.333 160 E HA -0.154 4.196 4.350 0.000 0.000 0.198 160 E C 0.653 177.212 176.600 -0.069 0.000 1.007 160 E CA 1.011 57.379 56.400 -0.054 0.000 0.845 160 E CB -0.013 29.654 29.700 -0.055 0.000 0.766 160 E HN 0.084 nan 8.360 nan 0.000 0.507 161 D N 0.695 121.023 120.400 -0.120 0.000 2.349 161 D HA 0.060 4.700 4.640 0.000 0.000 0.214 161 D C -0.150 176.199 176.300 0.082 0.000 1.063 161 D CA 0.043 53.967 54.000 -0.127 0.000 0.847 161 D CB 0.552 41.064 40.800 -0.481 0.000 0.933 161 D HN 0.017 nan 8.370 nan 0.000 0.513 162 V N 4.548 124.495 119.914 0.055 0.000 2.485 162 V HA 0.086 4.207 4.120 0.000 0.000 0.287 162 V C -1.514 174.470 176.094 -0.182 0.000 1.022 162 V CA -0.792 61.379 62.300 -0.214 0.000 1.067 162 V CB 0.450 32.031 31.823 -0.403 0.000 0.967 162 V HN 0.078 nan 8.190 nan 0.000 0.479 163 P HA 0.411 nan 4.420 nan 0.000 0.278 163 P C -2.841 174.466 177.300 0.011 0.000 1.266 163 P CA -2.067 61.007 63.100 -0.043 0.000 0.807 163 P CB 0.387 32.148 31.700 0.101 0.000 1.094 164 P HA 0.060 nan 4.420 nan 0.000 0.271 164 P C 1.077 178.144 177.300 -0.389 0.000 1.218 164 P CA -0.318 62.597 63.100 -0.309 0.000 0.780 164 P CB 0.268 31.674 31.700 -0.492 0.000 0.901 165 L N 4.130 124.892 121.223 -0.769 0.000 2.043 165 L HA -0.248 4.092 4.340 0.000 0.000 0.212 165 L C 2.096 178.534 176.870 -0.720 0.000 1.075 165 L CA 2.489 56.519 54.840 -1.350 0.000 0.752 165 L CB -1.570 39.484 42.059 -1.675 0.000 0.891 165 L HN 0.444 nan 8.230 nan 0.000 0.432 166 A N -1.361 121.159 122.820 -0.501 0.000 1.997 166 A HA -0.307 4.013 4.320 0.000 0.000 0.221 166 A C 2.143 179.668 177.584 -0.097 0.000 1.172 166 A CA 2.067 53.932 52.037 -0.287 0.000 0.645 166 A CB -1.262 17.634 19.000 -0.173 0.000 0.813 166 A HN 0.791 nan 8.150 nan 0.000 0.454 167 H N -1.483 117.488 119.070 -0.166 0.000 2.518 167 H HA -0.072 4.484 4.556 0.000 0.000 0.289 167 H C 0.330 175.621 175.328 -0.063 0.000 1.051 167 H CA 0.737 56.736 56.048 -0.082 0.000 1.280 167 H CB 0.207 29.970 29.762 0.002 0.000 1.380 167 H HN 0.410 nan 8.280 nan 0.000 0.566 168 D N 0.183 120.609 120.400 0.043 0.000 2.501 168 D HA 0.221 4.861 4.640 0.000 0.000 0.226 168 D C -0.239 175.992 176.300 -0.114 0.000 1.198 168 D CA 0.125 54.150 54.000 0.043 0.000 0.830 168 D CB 0.647 41.591 40.800 0.239 0.000 1.014 168 D HN 0.203 nan 8.370 nan 0.000 0.496 169 L N 0.158 121.243 121.223 -0.230 0.000 2.301 169 L HA 0.507 4.848 4.340 0.000 0.000 0.264 169 L C -2.258 174.386 176.870 -0.376 0.000 1.016 169 L CA -2.262 52.389 54.840 -0.314 0.000 0.821 169 L CB 2.213 44.038 42.059 -0.390 0.000 1.346 169 L HN -0.309 nan 8.230 nan 0.000 0.429 170 P HA 0.043 nan 4.420 nan 0.000 0.271 170 P C -0.839 176.238 177.300 -0.371 0.000 1.233 170 P CA -0.148 62.697 63.100 -0.425 0.000 0.789 170 P CB 0.295 31.902 31.700 -0.155 0.000 0.951 171 F N 0.355 120.222 119.950 -0.139 0.000 2.602 171 F HA 0.046 4.573 4.527 0.000 0.000 0.367 171 F C 1.703 177.344 175.800 -0.265 0.000 1.126 171 F CA 0.404 58.283 58.000 -0.202 0.000 1.321 171 F CB 0.071 38.902 39.000 -0.282 0.000 1.094 171 F HN 0.024 nan 8.300 nan 0.000 0.594 172 R N 2.549 122.979 120.500 -0.116 0.000 2.486 172 R HA 0.605 4.945 4.340 0.000 0.000 0.286 172 R C -1.404 174.679 176.300 -0.362 0.000 0.999 172 R CA -0.748 55.270 56.100 -0.138 0.000 0.993 172 R CB 1.154 31.432 30.300 -0.037 0.000 1.084 172 R HN 0.450 nan 8.270 nan 0.000 0.487 173 F N 1.534 121.580 119.950 0.161 0.000 2.563 173 F HA 0.343 4.870 4.527 0.000 0.000 0.316 173 F C -1.205 174.677 175.800 0.137 0.000 1.076 173 F CA -2.025 56.076 58.000 0.168 0.000 0.921 173 F CB 1.907 40.989 39.000 0.137 0.000 1.209 173 F HN 0.421 nan 8.300 nan 0.000 0.462 174 P HA -0.084 nan 4.420 nan 0.000 0.245 174 P C 1.020 178.457 177.300 0.228 0.000 1.212 174 P CA 0.771 64.085 63.100 0.356 0.000 0.774 174 P CB 0.155 32.004 31.700 0.248 0.000 0.999 175 E N 1.849 122.123 120.200 0.122 0.000 2.136 175 E HA -0.217 4.133 4.350 0.000 0.000 0.202 175 E C 1.071 177.684 176.600 0.021 0.000 1.019 175 E CA 1.277 57.706 56.400 0.048 0.000 0.819 175 E CB -0.027 29.680 29.700 0.011 0.000 0.739 175 E HN 0.291 nan 8.360 nan 0.000 0.458 176 R N -0.173 120.308 120.500 -0.032 0.000 2.633 176 R HA 0.245 4.586 4.340 0.000 0.000 0.348 176 R C 1.584 177.999 176.300 0.192 0.000 1.100 176 R CA 0.034 56.107 56.100 -0.045 0.000 1.068 176 R CB 0.710 30.941 30.300 -0.115 0.000 1.351 176 R HN -0.010 nan 8.270 nan 0.000 0.575 177 S N 1.674 117.614 115.700 0.400 0.000 2.399 177 S HA -0.203 4.267 4.470 0.000 0.000 0.231 177 S C 2.354 177.098 174.600 0.241 0.000 1.022 177 S CA 1.923 60.462 58.200 0.564 0.000 0.983 177 S CB 0.072 63.525 63.200 0.421 0.000 0.803 177 S HN 0.701 nan 8.310 nan 0.000 0.480 178 E N 1.248 121.505 120.200 0.094 0.000 2.072 178 E HA -0.160 4.190 4.350 0.000 0.000 0.191 178 E C 1.798 178.367 176.600 -0.051 0.000 0.985 178 E CA 1.417 57.817 56.400 0.000 0.000 0.801 178 E CB -0.888 28.795 29.700 -0.029 0.000 0.750 178 E HN 0.695 nan 8.360 nan 0.000 0.452 179 Q N -1.792 117.907 119.800 -0.167 0.000 2.119 179 Q HA 0.021 4.361 4.340 0.000 0.000 0.201 179 Q C -0.224 175.507 176.000 -0.449 0.000 0.972 179 Q CA 0.942 56.468 55.803 -0.461 0.000 0.847 179 Q CB 0.051 28.269 28.738 -0.867 0.000 0.903 179 Q HN 0.590 nan 8.270 nan 0.000 0.433 180 F N 0.974 121.118 119.950 0.325 0.000 2.531 180 F HA 0.430 4.957 4.527 0.000 0.000 0.333 180 F C -2.288 173.819 175.800 0.512 0.000 1.292 180 F CA -2.604 55.702 58.000 0.510 0.000 1.184 180 F CB 1.234 40.464 39.000 0.383 0.000 1.426 180 F HN -0.068 nan 8.300 nan 0.000 0.559 181 P HA -0.032 nan 4.420 nan 0.000 0.264 181 P C -0.647 176.680 177.300 0.044 0.000 1.183 181 P CA 0.452 63.620 63.100 0.114 0.000 0.763 181 P CB 0.134 31.829 31.700 -0.008 0.000 0.807 182 H N 1.986 120.902 119.070 -0.257 0.000 2.439 182 H HA 0.312 4.868 4.556 0.000 0.000 0.228 182 H C -2.238 172.611 175.328 -0.798 0.000 1.423 182 H CA -2.171 53.415 56.048 -0.770 0.000 1.386 182 H CB 0.123 29.282 29.762 -1.004 0.000 1.641 182 H HN 0.213 nan 8.280 nan 0.000 0.508 183 P HA -0.123 nan 4.420 nan 0.000 0.225 183 P C 0.829 177.882 177.300 -0.411 0.000 1.148 183 P CA 0.676 63.520 63.100 -0.427 0.000 0.779 183 P CB 0.652 32.176 31.700 -0.293 0.000 0.780 184 L N -2.156 118.704 121.223 -0.605 0.000 2.591 184 L HA 0.149 4.489 4.340 0.000 0.000 0.228 184 L C 0.480 177.299 176.870 -0.086 0.000 1.133 184 L CA -0.118 54.478 54.840 -0.407 0.000 0.880 184 L CB -0.432 41.294 42.059 -0.556 0.000 1.033 184 L HN 0.108 nan 8.230 nan 0.000 0.450 185 W N -2.053 119.207 121.300 -0.067 0.000 3.153 185 W HA 0.537 5.197 4.660 0.000 0.000 0.316 185 W C -3.110 173.416 176.519 0.012 0.000 1.255 185 W CA -2.117 55.187 57.345 -0.069 0.000 1.192 185 W CB -0.278 29.105 29.460 -0.128 0.000 1.400 185 W HN -0.399 nan 8.180 nan 0.000 0.568 186 P HA 0.180 nan 4.420 nan 0.000 0.274 186 P C -0.102 177.280 177.300 0.138 0.000 1.246 186 P CA -0.018 63.154 63.100 0.121 0.000 0.795 186 P CB 1.139 32.806 31.700 -0.056 0.000 1.006 187 S N 0.392 116.189 115.700 0.161 0.000 2.558 187 S HA 0.072 4.542 4.470 0.000 0.000 0.293 187 S C 0.570 175.193 174.600 0.038 0.000 1.292 187 S CA 0.084 58.299 58.200 0.025 0.000 1.063 187 S CB -0.433 62.910 63.200 0.238 0.000 0.831 187 S HN 0.364 nan 8.310 nan 0.000 0.499 188 S N 4.766 120.450 115.700 -0.026 0.000 2.545 188 S HA 0.382 4.852 4.470 0.000 0.000 0.275 188 S C -1.814 172.903 174.600 0.194 0.000 1.299 188 S CA -0.974 57.257 58.200 0.051 0.000 1.048 188 S CB 0.641 63.841 63.200 -0.000 0.000 0.938 188 S HN 0.550 nan 8.310 nan 0.000 0.496 189 P HA 0.277 nan 4.420 nan 0.000 0.278 189 P C -0.655 176.807 177.300 0.271 0.000 1.258 189 P CA -0.508 62.706 63.100 0.189 0.000 0.811 189 P CB 1.053 32.830 31.700 0.129 0.000 1.063 190 S N -0.465 115.358 115.700 0.206 0.000 2.621 190 S HA 0.248 4.718 4.470 0.000 0.000 0.302 190 S C 1.240 175.904 174.600 0.105 0.000 1.093 190 S CA -0.848 57.446 58.200 0.155 0.000 1.017 190 S CB 0.807 64.035 63.200 0.047 0.000 1.077 190 S HN 0.142 nan 8.310 nan 0.000 0.517 191 V N 4.127 124.057 119.914 0.026 0.000 2.720 191 V HA -0.103 4.017 4.120 0.000 0.000 0.256 191 V C 1.936 178.044 176.094 0.023 0.000 1.082 191 V CA 1.628 63.969 62.300 0.068 0.000 1.101 191 V CB -0.759 31.115 31.823 0.085 0.000 0.693 191 V HN 0.760 nan 8.190 nan 0.000 0.479 192 L N -0.901 120.296 121.223 -0.043 0.000 2.395 192 L HA 0.047 4.387 4.340 0.000 0.000 0.218 192 L C 0.605 177.474 176.870 -0.000 0.000 1.130 192 L CA 0.243 55.050 54.840 -0.054 0.000 0.826 192 L CB -0.348 41.640 42.059 -0.118 0.000 0.941 192 L HN 0.308 nan 8.230 nan 0.000 0.451 193 D N 0.849 121.266 120.400 0.028 0.000 2.414 193 D HA 0.025 4.665 4.640 0.000 0.000 0.242 193 D C -0.169 176.156 176.300 0.043 0.000 1.129 193 D CA 0.137 54.163 54.000 0.043 0.000 0.885 193 D CB 0.637 41.476 40.800 0.066 0.000 1.198 193 D HN -0.065 nan 8.370 nan 0.000 0.437 194 D N 0.852 121.275 120.400 0.037 0.000 2.455 194 D HA 0.013 4.653 4.640 0.000 0.000 0.241 194 D C 0.723 177.046 176.300 0.038 0.000 1.138 194 D CA 0.391 54.413 54.000 0.035 0.000 0.877 194 D CB 0.119 40.936 40.800 0.029 0.000 1.187 194 D HN 0.408 nan 8.370 nan 0.000 0.451 195 N N -0.683 118.040 118.700 0.039 0.000 2.800 195 N HA -0.224 4.516 4.740 0.000 0.000 0.250 195 N C -0.588 174.947 175.510 0.042 0.000 1.078 195 N CA 0.374 53.448 53.050 0.039 0.000 0.804 195 N CB -0.525 37.981 38.487 0.031 0.000 1.135 195 N HN 0.468 nan 8.380 nan 0.000 0.565 196 A N 0.557 123.409 122.820 0.052 0.000 2.401 196 A HA 0.557 4.877 4.320 0.000 0.000 0.259 196 A C 0.424 178.053 177.584 0.076 0.000 1.103 196 A CA -0.076 51.998 52.037 0.062 0.000 0.789 196 A CB 0.775 19.826 19.000 0.085 0.000 1.035 196 A HN 0.071 nan 8.150 nan 0.000 0.491 197 V N 3.172 123.141 119.914 0.090 0.000 2.581 197 V HA 0.475 4.595 4.120 0.000 0.000 0.303 197 V C -0.194 175.997 176.094 0.161 0.000 1.041 197 V CA -0.502 61.866 62.300 0.113 0.000 0.907 197 V CB 1.699 33.646 31.823 0.208 0.000 0.994 197 V HN 0.645 nan 8.190 nan 0.000 0.442 198 V N 4.210 124.117 119.914 -0.012 0.000 2.495 198 V HA 0.597 4.717 4.120 0.000 0.000 0.298 198 V C -0.784 175.099 176.094 -0.351 0.000 1.031 198 V CA -0.554 61.752 62.300 0.011 0.000 0.871 198 V CB 1.694 33.614 31.823 0.161 0.000 0.988 198 V HN 0.857 nan 8.190 nan 0.000 0.432 199 H N 2.331 121.307 119.070 -0.157 0.000 2.771 199 H HA 0.829 5.385 4.556 0.000 0.000 0.361 199 H C 0.223 175.258 175.328 -0.488 0.000 1.108 199 H CA 0.213 55.862 56.048 -0.665 0.000 1.201 199 H CB 2.279 31.161 29.762 -1.466 0.000 1.681 199 H HN 0.959 nan 8.280 nan 0.000 0.534 200 G N 1.179 109.804 108.800 -0.293 0.000 2.356 200 G HA2 0.431 4.391 3.960 0.000 0.000 0.281 200 G HA3 0.431 4.391 3.960 0.000 0.000 0.281 200 G C -1.406 173.526 174.900 0.052 0.000 1.246 200 G CA -0.311 44.840 45.100 0.084 0.000 0.889 200 G HN 0.627 nan 8.290 nan 0.000 0.486 201 M N -0.962 118.776 119.600 0.231 0.000 2.732 201 M HA 0.758 5.238 4.480 0.000 0.000 0.272 201 M C -1.706 174.559 176.300 -0.059 0.000 1.203 201 M CA -1.005 54.354 55.300 0.099 0.000 0.841 201 M CB 2.310 34.879 32.600 -0.052 0.000 1.685 201 M HN 1.157 nan 8.290 nan 0.000 0.492 202 H N -1.101 117.764 119.070 -0.341 0.000 2.759 202 H HA 0.834 5.390 4.556 0.000 0.000 0.354 202 H C -1.873 173.181 175.328 -0.456 0.000 1.074 202 H CA -0.859 54.741 56.048 -0.747 0.000 1.226 202 H CB 1.553 30.135 29.762 -1.966 0.000 1.648 202 H HN 0.827 nan 8.280 nan 0.000 0.529 203 R N 1.920 122.288 120.500 -0.220 0.000 2.686 203 R HA 0.427 4.767 4.340 0.000 0.000 0.283 203 R C -0.846 175.345 176.300 -0.181 0.000 0.978 203 R CA -1.092 54.924 56.100 -0.140 0.000 0.897 203 R CB 2.288 32.556 30.300 -0.053 0.000 1.192 203 R HN 0.717 nan 8.270 nan 0.000 0.457 204 T N 1.315 115.725 114.554 -0.239 0.000 2.888 204 T HA 0.204 4.554 4.350 0.000 0.000 0.301 204 T C 0.455 174.701 174.700 -0.758 0.000 1.001 204 T CA -0.032 61.801 62.100 -0.444 0.000 1.147 204 T CB 0.921 69.570 68.868 -0.366 0.000 0.931 204 T HN 0.694 nan 8.240 nan 0.000 0.541 205 G N 1.702 109.917 108.800 -0.975 0.000 2.388 205 G HA2 0.606 4.566 3.960 0.000 0.000 0.330 205 G HA3 0.606 4.566 3.960 0.000 0.000 0.330 205 G C -0.921 173.341 174.900 -1.065 0.000 1.142 205 G CA -0.824 43.645 45.100 -1.052 0.000 0.908 205 G HN 0.630 nan 8.290 nan 0.000 0.473 206 F N 1.696 121.563 119.950 -0.139 0.000 2.335 206 F HA 0.640 5.167 4.527 0.000 0.000 0.365 206 F C 0.946 176.760 175.800 0.023 0.000 1.122 206 F CA 0.148 58.110 58.000 -0.064 0.000 1.151 206 F CB 1.437 40.395 39.000 -0.070 0.000 1.282 206 F HN 0.858 nan 8.300 nan 0.000 0.513 207 G N 2.248 111.144 108.800 0.160 0.000 2.361 207 G HA2 0.020 3.980 3.960 0.000 0.000 0.305 207 G HA3 0.020 3.980 3.960 0.000 0.000 0.305 207 G C -1.841 173.181 174.900 0.204 0.000 1.367 207 G CA -1.429 43.763 45.100 0.154 0.000 0.951 207 G HN 0.556 nan 8.290 nan 0.000 0.615 208 N N 0.504 119.268 118.700 0.106 0.000 2.492 208 N HA 0.193 4.933 4.740 0.000 0.000 0.260 208 N C 1.771 177.218 175.510 -0.105 0.000 1.215 208 N CA 0.352 53.435 53.050 0.056 0.000 0.923 208 N CB 0.351 38.862 38.487 0.040 0.000 1.092 208 N HN 0.734 nan 8.380 nan 0.000 0.448 209 W N 4.252 125.456 121.300 -0.160 0.000 2.374 209 W HA -0.140 4.520 4.660 0.000 0.000 0.288 209 W C 0.852 177.242 176.519 -0.215 0.000 1.218 209 W CA 0.557 57.736 57.345 -0.277 0.000 1.245 209 W CB -0.539 28.882 29.460 -0.065 0.000 1.126 209 W HN 0.556 nan 8.180 nan 0.000 0.545 210 R N 0.268 120.004 120.500 -1.273 0.000 2.096 210 R HA -0.147 4.193 4.340 0.000 0.000 0.235 210 R C 2.305 178.332 176.300 -0.456 0.000 1.127 210 R CA 1.799 57.252 56.100 -1.079 0.000 0.968 210 R CB -0.391 29.278 30.300 -1.052 0.000 0.861 210 R HN 0.115 nan 8.270 nan 0.000 0.440 211 I N 0.727 121.049 120.570 -0.414 0.000 2.315 211 I HA -0.168 4.002 4.170 0.000 0.000 0.248 211 I C 2.440 178.305 176.117 -0.420 0.000 1.117 211 I CA 1.194 62.245 61.300 -0.414 0.000 1.404 211 I CB -1.372 36.404 38.000 -0.373 0.000 1.071 211 I HN 0.141 nan 8.210 nan 0.000 0.419 212 A N 0.026 122.571 122.820 -0.459 0.000 1.873 212 A HA -0.250 4.070 4.320 0.000 0.000 0.215 212 A C 2.666 179.792 177.584 -0.763 0.000 1.186 212 A CA 1.674 53.417 52.037 -0.490 0.000 0.616 212 A CB -1.360 17.317 19.000 -0.538 0.000 0.823 212 A HN 0.529 nan 8.150 nan 0.000 0.442 213 C N 0.185 118.951 119.300 -0.889 0.000 2.413 213 C HA -0.165 4.295 4.460 0.000 0.000 0.277 213 C C 2.572 177.127 174.990 -0.724 0.000 1.228 213 C CA 1.769 60.065 59.018 -1.203 0.000 1.731 213 C CB -1.446 26.078 27.740 -0.360 0.000 2.042 213 C HN 0.699 nan 8.230 nan 0.000 0.468 214 E N 0.280 120.162 120.200 -0.530 0.000 2.153 214 E HA -0.216 4.134 4.350 0.000 0.000 0.194 214 E C 2.076 178.142 176.600 -0.890 0.000 0.988 214 E CA 1.301 57.239 56.400 -0.770 0.000 0.811 214 E CB -0.514 28.931 29.700 -0.424 0.000 0.746 214 E HN 0.770 nan 8.360 nan 0.000 0.466 215 N N 1.093 119.419 118.700 -0.622 0.000 2.309 215 N HA -0.124 4.616 4.740 0.000 0.000 0.182 215 N C 1.969 177.221 175.510 -0.429 0.000 1.018 215 N CA 1.244 53.976 53.050 -0.530 0.000 0.876 215 N CB -0.099 38.128 38.487 -0.433 0.000 0.972 215 N HN 0.137 nan 8.380 nan 0.000 0.434 216 G N 0.709 109.274 108.800 -0.391 0.000 2.440 216 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 216 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 216 G C 1.055 175.955 174.900 0.000 0.000 1.154 216 G CA 1.019 46.076 45.100 -0.071 0.000 0.767 216 G HN 0.548 nan 8.290 nan 0.000 0.552 217 F N 0.007 119.862 119.950 -0.159 0.000 2.647 217 F HA 0.437 4.964 4.527 0.000 0.000 0.300 217 F C 0.094 175.841 175.800 -0.089 0.000 1.106 217 F CA -1.561 56.359 58.000 -0.134 0.000 1.313 217 F CB -0.163 38.723 39.000 -0.190 0.000 1.007 217 F HN -0.098 nan 8.300 nan 0.000 0.536 218 D N 1.966 122.188 120.400 -0.298 0.000 2.458 218 D HA -0.055 4.585 4.640 0.000 0.000 0.243 218 D C 0.329 176.675 176.300 0.077 0.000 1.146 218 D CA 0.247 54.153 54.000 -0.156 0.000 0.877 218 D CB 0.779 41.456 40.800 -0.205 0.000 1.176 218 D HN 0.290 nan 8.370 nan 0.000 0.461 219 N N 2.299 121.018 118.700 0.032 0.000 2.373 219 N HA 0.041 4.781 4.740 0.000 0.000 0.181 219 N C -0.108 175.414 175.510 0.020 0.000 1.082 219 N CA 0.057 53.089 53.050 -0.029 0.000 0.885 219 N CB 0.725 39.085 38.487 -0.212 0.000 0.977 219 N HN 0.356 nan 8.380 nan 0.000 0.462 220 A N 1.507 124.393 122.820 0.110 0.000 3.105 220 A HA 0.250 4.570 4.320 0.000 0.000 0.336 220 A C -0.563 177.107 177.584 0.144 0.000 1.042 220 A CA -0.636 51.457 52.037 0.094 0.000 0.851 220 A CB -0.444 18.619 19.000 0.107 0.000 1.068 220 A HN 0.346 nan 8.150 nan 0.000 0.477 221 H N 0.846 119.932 119.070 0.028 0.000 2.712 221 H HA 0.220 4.776 4.556 0.000 0.000 0.226 221 H C 0.379 175.736 175.328 0.049 0.000 1.422 221 H CA -0.393 55.662 56.048 0.013 0.000 1.270 221 H CB -0.564 29.179 29.762 -0.031 0.000 1.891 221 H HN 0.449 nan 8.280 nan 0.000 0.518 222 I N 0.941 121.514 120.570 0.006 0.000 2.264 222 I HA -0.245 3.925 4.170 0.000 0.000 0.248 222 I C 1.520 177.665 176.117 0.046 0.000 1.111 222 I CA 0.927 62.244 61.300 0.029 0.000 1.382 222 I CB 0.156 38.182 38.000 0.044 0.000 1.060 222 I HN 0.335 nan 8.210 nan 0.000 0.418 223 L N 0.069 121.314 121.223 0.036 0.000 2.187 223 L HA -0.216 4.124 4.340 0.000 0.000 0.213 223 L C 2.424 179.280 176.870 -0.024 0.000 1.100 223 L CA 0.800 55.650 54.840 0.017 0.000 0.765 223 L CB -0.635 41.431 42.059 0.011 0.000 0.904 223 L HN 0.180 nan 8.230 nan 0.000 0.437 224 V N -1.248 118.630 119.914 -0.061 0.000 2.453 224 V HA -0.209 3.912 4.120 0.000 0.000 0.247 224 V C 1.959 177.818 176.094 -0.392 0.000 1.048 224 V CA 1.447 63.611 62.300 -0.226 0.000 1.049 224 V CB -0.529 31.142 31.823 -0.252 0.000 0.672 224 V HN 0.496 nan 8.190 nan 0.000 0.457 225 H N -0.029 119.003 119.070 -0.064 0.000 2.755 225 H HA 0.127 4.683 4.556 0.000 0.000 0.273 225 H C 2.046 177.397 175.328 0.038 0.000 1.055 225 H CA 0.404 56.394 56.048 -0.097 0.000 1.191 225 H CB 0.272 29.893 29.762 -0.235 0.000 1.536 225 H HN 0.563 nan 8.280 nan 0.000 0.529 226 K N 0.753 121.234 120.400 0.135 0.000 2.160 226 K HA -0.147 4.173 4.320 0.000 0.000 0.206 226 K C 0.424 177.130 176.600 0.178 0.000 1.047 226 K CA 1.862 58.228 56.287 0.132 0.000 0.930 226 K CB 0.086 32.652 32.500 0.110 0.000 0.720 226 K HN -0.014 nan 8.250 nan 0.000 0.450 227 D N 0.566 121.081 120.400 0.193 0.000 2.339 227 D HA 0.045 4.685 4.640 0.000 0.000 0.217 227 D C -0.329 176.144 176.300 0.289 0.000 1.050 227 D CA 0.020 54.198 54.000 0.296 0.000 0.856 227 D CB -0.109 40.771 40.800 0.134 0.000 0.922 227 D HN 0.163 nan 8.370 nan 0.000 0.518 228 N N 0.656 119.489 118.700 0.221 0.000 2.458 228 N HA -0.045 4.695 4.740 0.000 0.000 0.258 228 N C 1.612 177.263 175.510 0.234 0.000 1.219 228 N CA 0.332 53.518 53.050 0.227 0.000 0.902 228 N CB 0.983 39.658 38.487 0.313 0.000 1.076 228 N HN 0.097 nan 8.380 nan 0.000 0.455 229 T N -0.495 114.174 114.554 0.192 0.000 2.759 229 T HA -0.168 4.182 4.350 0.000 0.000 0.269 229 T C 1.827 176.550 174.700 0.040 0.000 1.042 229 T CA 0.643 62.832 62.100 0.148 0.000 1.140 229 T CB -0.255 68.660 68.868 0.077 0.000 0.864 229 T HN 0.584 nan 8.240 nan 0.000 0.455 230 I N 1.054 121.625 120.570 0.002 0.000 2.264 230 I HA -0.159 4.011 4.170 0.000 0.000 0.248 230 I C 2.330 178.174 176.117 -0.456 0.000 1.111 230 I CA 1.071 62.247 61.300 -0.206 0.000 1.382 230 I CB -0.165 37.736 38.000 -0.164 0.000 1.060 230 I HN 0.113 nan 8.210 nan 0.000 0.418 231 V N 0.851 120.632 119.914 -0.222 0.000 2.332 231 V HA -0.334 3.786 4.120 0.000 0.000 0.248 231 V C 2.168 178.045 176.094 -0.362 0.000 1.055 231 V CA 2.477 64.646 62.300 -0.219 0.000 1.038 231 V CB -1.118 30.672 31.823 -0.054 0.000 0.651 231 V HN 0.543 nan 8.190 nan 0.000 0.450 232 H N -0.375 118.656 119.070 -0.066 0.000 2.448 232 H HA 0.211 4.767 4.556 0.000 0.000 0.292 232 H C 2.193 177.448 175.328 -0.120 0.000 1.035 232 H CA 1.034 57.049 56.048 -0.055 0.000 1.349 232 H CB -0.191 29.563 29.762 -0.014 0.000 1.425 232 H HN 0.430 nan 8.280 nan 0.000 0.539 233 A N 0.789 123.557 122.820 -0.086 0.000 1.969 233 A HA -0.092 4.228 4.320 0.000 0.000 0.218 233 A C 1.764 179.212 177.584 -0.225 0.000 1.169 233 A CA 1.160 53.118 52.037 -0.130 0.000 0.635 233 A CB -0.076 18.838 19.000 -0.142 0.000 0.810 233 A HN 0.215 nan 8.150 nan 0.000 0.445 234 M N -0.353 118.979 119.600 -0.446 0.000 2.495 234 M HA 0.093 4.573 4.480 0.000 0.000 0.237 234 M C -0.343 175.770 176.300 -0.311 0.000 1.131 234 M CA 0.174 55.138 55.300 -0.559 0.000 1.032 234 M CB -0.843 30.945 32.600 -1.353 0.000 1.513 234 M HN 0.364 nan 8.290 nan 0.000 0.488 235 D N 0.093 120.394 120.400 -0.164 0.000 2.772 235 D HA -0.180 4.460 4.640 0.000 0.000 0.233 235 D C -0.875 175.525 176.300 0.167 0.000 1.143 235 D CA 0.661 54.673 54.000 0.020 0.000 0.700 235 D CB -0.854 39.972 40.800 0.043 0.000 1.076 235 D HN 0.319 nan 8.370 nan 0.000 0.430 236 W N -0.071 121.226 121.300 -0.005 0.000 2.237 236 W HA 0.445 5.105 4.660 0.000 0.000 0.335 236 W C 0.705 177.229 176.519 0.008 0.000 1.230 236 W CA -0.532 56.813 57.345 0.001 0.000 1.253 236 W CB 0.729 30.188 29.460 -0.001 0.000 1.129 236 W HN -0.256 nan 8.180 nan 0.000 0.590 237 V N 5.463 125.525 119.914 0.246 0.000 2.380 237 V HA 0.203 4.323 4.120 0.000 0.000 0.272 237 V C 0.175 176.335 176.094 0.111 0.000 1.011 237 V CA -0.838 61.553 62.300 0.151 0.000 0.826 237 V CB 0.149 32.042 31.823 0.118 0.000 1.040 237 V HN 0.281 nan 8.190 nan 0.000 0.441 238 L N 6.118 127.410 121.223 0.115 0.000 2.464 238 L HA 0.466 4.806 4.340 0.000 0.000 0.264 238 L C -1.745 175.165 176.870 0.066 0.000 1.199 238 L CA -1.444 53.444 54.840 0.081 0.000 0.818 238 L CB 0.545 42.664 42.059 0.099 0.000 1.102 238 L HN 0.351 nan 8.230 nan 0.000 0.473 239 P HA 0.182 nan 4.420 nan 0.000 0.279 239 P C 0.511 177.838 177.300 0.045 0.000 1.252 239 P CA -0.597 62.530 63.100 0.044 0.000 0.811 239 P CB 1.301 33.019 31.700 0.031 0.000 1.035 240 L N -0.260 120.990 121.223 0.045 0.000 2.275 240 L HA 0.118 4.458 4.340 0.000 0.000 0.215 240 L C 1.423 178.320 176.870 0.045 0.000 1.119 240 L CA 1.345 56.212 54.840 0.044 0.000 0.790 240 L CB -0.719 41.365 42.059 0.042 0.000 0.919 240 L HN 0.663 nan 8.230 nan 0.000 0.443 241 G N -0.991 107.837 108.800 0.047 0.000 2.322 241 G HA2 0.416 4.376 3.960 0.000 0.000 0.295 241 G HA3 0.416 4.376 3.960 0.000 0.000 0.295 241 G C -2.003 172.939 174.900 0.070 0.000 1.369 241 G CA -0.711 44.424 45.100 0.058 0.000 0.821 241 G HN -0.147 nan 8.290 nan 0.000 0.536 242 L N 0.428 121.720 121.223 0.115 0.000 2.381 242 L HA 0.625 4.965 4.340 0.000 0.000 0.274 242 L C -0.734 176.335 176.870 0.330 0.000 0.988 242 L CA -0.730 54.227 54.840 0.194 0.000 0.824 242 L CB 1.858 44.010 42.059 0.154 0.000 1.263 242 L HN 0.389 nan 8.230 nan 0.000 0.410 243 L N 5.298 126.673 121.223 0.253 0.000 2.346 243 L HA 0.609 4.949 4.340 0.000 0.000 0.274 243 L C -2.299 174.485 176.870 -0.142 0.000 1.007 243 L CA -1.910 52.996 54.840 0.110 0.000 0.818 243 L CB 2.103 44.178 42.059 0.027 0.000 1.284 243 L HN 0.337 nan 8.230 nan 0.000 0.424 244 P HA 0.096 nan 4.420 nan 0.000 0.281 244 P C 0.151 177.200 177.300 -0.420 0.000 1.252 244 P CA -0.293 62.254 63.100 -0.921 0.000 0.778 244 P CB 1.325 32.492 31.700 -0.888 0.000 0.895 245 T N -1.088 113.249 114.554 -0.361 0.000 3.022 245 T HA 0.152 4.502 4.350 0.000 0.000 0.250 245 T C 0.706 175.314 174.700 -0.153 0.000 1.060 245 T CA 0.032 62.020 62.100 -0.186 0.000 1.013 245 T CB -0.014 68.779 68.868 -0.124 0.000 0.982 245 T HN 0.435 nan 8.240 nan 0.000 0.508 246 S N -0.583 115.002 115.700 -0.192 0.000 2.627 246 S HA 0.436 4.906 4.470 0.000 0.000 0.283 246 S C -0.148 174.392 174.600 -0.100 0.000 1.127 246 S CA -0.505 57.625 58.200 -0.117 0.000 0.863 246 S CB 1.844 64.992 63.200 -0.088 0.000 1.121 246 S HN -0.011 nan 8.310 nan 0.000 0.479 247 D N 0.942 121.316 120.400 -0.045 0.000 2.219 247 D HA -0.031 4.610 4.640 0.000 0.000 0.205 247 D C 0.522 176.841 176.300 0.032 0.000 0.970 247 D CA 1.265 55.259 54.000 -0.010 0.000 0.851 247 D CB -0.002 40.802 40.800 0.006 0.000 0.943 247 D HN 0.707 nan 8.370 nan 0.000 0.488 248 D N -0.458 119.970 120.400 0.047 0.000 2.722 248 D HA -0.021 4.619 4.640 0.000 0.000 0.239 248 D C 1.616 178.056 176.300 0.233 0.000 1.249 248 D CA -0.234 53.845 54.000 0.132 0.000 0.830 248 D CB -1.291 39.574 40.800 0.108 0.000 1.025 248 D HN 0.258 nan 8.370 nan 0.000 0.486 249 C N -0.939 118.449 119.300 0.147 0.000 2.437 249 C HA 0.288 4.748 4.460 0.000 0.000 0.283 249 C C 0.833 176.173 174.990 0.583 0.000 1.424 249 C CA -0.533 58.612 59.018 0.211 0.000 1.782 249 C CB -1.297 26.210 27.740 -0.388 0.000 1.833 249 C HN 0.355 nan 8.230 nan 0.000 0.532 250 I N 0.864 121.681 120.570 0.412 0.000 2.545 250 I HA 0.587 4.757 4.170 0.000 0.000 0.292 250 I C -0.086 176.173 176.117 0.236 0.000 1.040 250 I CA -0.508 60.958 61.300 0.277 0.000 1.068 250 I CB 1.822 39.973 38.000 0.251 0.000 1.251 250 I HN 0.131 nan 8.210 nan 0.000 0.424 251 A N 6.020 128.888 122.820 0.079 0.000 2.288 251 A HA 0.734 5.054 4.320 0.000 0.000 0.320 251 A C -0.676 176.967 177.584 0.098 0.000 1.217 251 A CA -0.489 51.659 52.037 0.186 0.000 0.840 251 A CB 1.013 20.191 19.000 0.296 0.000 1.179 251 A HN 0.429 nan 8.150 nan 0.000 0.504 252 V N 3.453 123.450 119.914 0.138 0.000 2.407 252 V HA 0.386 4.506 4.120 0.000 0.000 0.278 252 V C -0.132 176.032 176.094 0.116 0.000 1.037 252 V CA -0.394 61.983 62.300 0.128 0.000 0.900 252 V CB 1.301 33.211 31.823 0.145 0.000 0.983 252 V HN 0.606 nan 8.190 nan 0.000 0.459 253 V N 5.258 125.242 119.914 0.116 0.000 2.417 253 V HA 0.513 4.633 4.120 0.000 0.000 0.291 253 V C 0.347 176.434 176.094 -0.013 0.000 1.024 253 V CA -0.384 61.968 62.300 0.086 0.000 0.861 253 V CB 1.453 33.366 31.823 0.151 0.000 0.985 253 V HN 1.084 nan 8.190 nan 0.000 0.436 254 E N 1.845 121.964 120.200 -0.134 0.000 3.313 254 E HA 0.161 4.511 4.350 0.000 0.000 0.164 254 E C -0.519 175.771 176.600 -0.518 0.000 0.947 254 E CA -0.532 55.582 56.400 -0.476 0.000 1.390 254 E CB 0.350 29.776 29.700 -0.458 0.000 1.058 254 E HN 0.702 nan 8.360 nan 0.000 0.436 255 D N 2.391 122.625 120.400 -0.277 0.000 2.002 255 D HA -0.086 4.554 4.640 0.000 0.000 0.260 255 D C 0.629 176.744 176.300 -0.309 0.000 1.159 255 D CA 0.478 54.352 54.000 -0.209 0.000 0.961 255 D CB 0.381 41.112 40.800 -0.115 0.000 1.222 255 D HN 0.228 nan 8.370 nan 0.000 0.500 256 D N -1.306 118.977 120.400 -0.196 0.000 2.531 256 D HA -0.078 4.562 4.640 0.000 0.000 0.263 256 D C 0.241 176.385 176.300 -0.260 0.000 1.057 256 D CA 0.017 53.904 54.000 -0.189 0.000 0.909 256 D CB -0.205 40.567 40.800 -0.046 0.000 1.236 256 D HN 0.183 nan 8.370 nan 0.000 0.494 257 D N 0.868 121.153 120.400 -0.191 0.000 2.522 257 D HA 0.440 5.080 4.640 0.000 0.000 0.218 257 D C -0.005 176.132 176.300 -0.272 0.000 1.149 257 D CA 0.207 54.096 54.000 -0.186 0.000 0.981 257 D CB 0.158 40.958 40.800 0.001 0.000 1.041 257 D HN 0.336 nan 8.370 nan 0.000 0.518 258 G N 2.463 110.876 108.800 -0.645 0.000 2.337 258 G HA2 0.115 4.075 3.960 0.000 0.000 0.298 258 G HA3 0.115 4.075 3.960 0.000 0.000 0.298 258 G C -3.203 171.493 174.900 -0.339 0.000 1.335 258 G CA -0.962 43.943 45.100 -0.324 0.000 0.875 258 G HN 0.078 nan 8.290 nan 0.000 0.579 259 P HA 0.323 nan 4.420 nan 0.000 0.271 259 P C -0.794 176.410 177.300 -0.160 0.000 1.218 259 P CA -0.149 62.818 63.100 -0.222 0.000 0.780 259 P CB 0.582 31.994 31.700 -0.481 0.000 0.901 260 K N 2.402 122.706 120.400 -0.160 0.000 2.316 260 K HA 0.692 5.012 4.320 0.000 0.000 0.267 260 K C 0.389 176.986 176.600 -0.004 0.000 1.025 260 K CA -0.228 55.969 56.287 -0.150 0.000 0.896 260 K CB 1.291 33.666 32.500 -0.209 0.000 1.124 260 K HN 0.757 nan 8.250 nan 0.000 0.451 261 G N 1.591 110.461 108.800 0.116 0.000 2.500 261 G HA2 0.529 4.489 3.960 0.000 0.000 0.299 261 G HA3 0.529 4.489 3.960 0.000 0.000 0.299 261 G C -1.455 173.590 174.900 0.242 0.000 1.242 261 G CA -0.802 44.404 45.100 0.177 0.000 0.859 261 G HN 0.447 nan 8.290 nan 0.000 0.481 262 M N -1.466 118.234 119.600 0.167 0.000 2.446 262 M HA 0.863 5.343 4.480 0.000 0.000 0.294 262 M C -1.231 175.026 176.300 -0.072 0.000 1.158 262 M CA -1.050 54.286 55.300 0.060 0.000 0.899 262 M CB 2.547 35.173 32.600 0.042 0.000 1.687 262 M HN 0.560 nan 8.290 nan 0.000 0.455 263 M N 2.878 122.313 119.600 -0.276 0.000 2.227 263 M HA 0.427 4.908 4.480 0.000 0.000 0.335 263 M C -1.424 174.562 176.300 -0.523 0.000 1.053 263 M CA 0.010 54.989 55.300 -0.536 0.000 0.973 263 M CB 1.907 33.851 32.600 -1.092 0.000 1.623 263 M HN 0.769 nan 8.290 nan 0.000 0.434 264 Q N 4.117 123.702 119.800 -0.359 0.000 2.296 264 Q HA 0.196 4.536 4.340 0.000 0.000 0.257 264 Q C -1.112 174.782 176.000 -0.176 0.000 0.942 264 Q CA 0.022 55.706 55.803 -0.198 0.000 0.939 264 Q CB 0.738 29.355 28.738 -0.202 0.000 1.198 264 Q HN 0.800 nan 8.270 nan 0.000 0.429 265 W N 4.415 125.881 121.300 0.278 0.000 1.224 265 W HA 0.124 4.784 4.660 0.000 0.000 0.503 265 W C -0.172 176.496 176.519 0.248 0.000 0.592 265 W CA -0.453 57.061 57.345 0.282 0.000 2.414 265 W CB -0.256 29.391 29.460 0.312 0.000 1.352 265 W HN 0.362 nan 8.180 nan 0.000 0.226 266 L N 1.609 122.941 121.223 0.180 0.000 2.467 266 L HA 0.113 4.453 4.340 0.000 0.000 0.270 266 L C 0.690 177.739 176.870 0.298 0.000 1.205 266 L CA -0.534 54.296 54.840 -0.018 0.000 0.828 266 L CB -0.021 41.920 42.059 -0.196 0.000 1.101 266 L HN 0.277 nan 8.230 nan 0.000 0.479 267 F N -0.434 119.581 119.950 0.108 0.000 3.071 267 F HA -0.243 4.284 4.527 0.000 0.000 0.295 267 F C 0.649 176.525 175.800 0.127 0.000 0.919 267 F CA 0.886 58.962 58.000 0.126 0.000 1.050 267 F CB -1.994 37.096 39.000 0.151 0.000 1.040 267 F HN 0.729 nan 8.300 nan 0.000 0.692 268 T N -4.356 110.340 114.554 0.237 0.000 2.804 268 T HA 0.444 4.794 4.350 0.000 0.000 0.290 268 T C 0.696 175.477 174.700 0.134 0.000 1.099 268 T CA -0.247 61.955 62.100 0.170 0.000 1.011 268 T CB 1.925 70.901 68.868 0.180 0.000 1.291 268 T HN 0.078 nan 8.240 nan 0.000 0.523 269 D N -0.393 120.048 120.400 0.068 0.000 2.363 269 D HA -0.027 4.613 4.640 0.000 0.000 0.226 269 D C 1.071 177.388 176.300 0.028 0.000 1.020 269 D CA 0.183 54.208 54.000 0.042 0.000 0.892 269 D CB -0.044 40.759 40.800 0.006 0.000 0.900 269 D HN 0.589 nan 8.370 nan 0.000 0.531 270 K N -0.680 119.761 120.400 0.068 0.000 2.432 270 K HA 0.004 4.324 4.320 0.000 0.000 0.196 270 K C -0.241 176.240 176.600 -0.199 0.000 1.038 270 K CA 0.380 56.651 56.287 -0.025 0.000 0.986 270 K CB 0.147 32.700 32.500 0.088 0.000 0.782 270 K HN 0.179 nan 8.250 nan 0.000 0.485 271 W N 0.739 122.053 121.300 0.023 0.000 2.587 271 W HA 0.399 5.059 4.660 0.000 0.000 0.324 271 W C -1.007 175.478 176.519 -0.056 0.000 1.008 271 W CA -0.667 56.668 57.345 -0.016 0.000 1.265 271 W CB 1.396 30.829 29.460 -0.045 0.000 1.328 271 W HN -0.165 nan 8.180 nan 0.000 0.432 272 A N 6.013 128.908 122.820 0.127 0.000 2.304 272 A HA 0.785 5.105 4.320 0.000 0.000 0.323 272 A C -2.375 175.252 177.584 0.072 0.000 1.195 272 A CA -1.687 50.392 52.037 0.069 0.000 0.826 272 A CB 0.661 19.678 19.000 0.028 0.000 1.184 272 A HN 0.310 nan 8.150 nan 0.000 0.496 273 P HA 0.261 nan 4.420 nan 0.000 0.275 273 P C -0.604 176.720 177.300 0.040 0.000 1.228 273 P CA -0.081 63.039 63.100 0.034 0.000 0.786 273 P CB 1.215 32.922 31.700 0.011 0.000 0.927 274 V N 4.483 124.424 119.914 0.044 0.000 2.383 274 V HA 0.072 4.192 4.120 0.000 0.000 0.275 274 V C 1.295 177.412 176.094 0.038 0.000 1.036 274 V CA -0.036 62.288 62.300 0.040 0.000 0.889 274 V CB 0.802 32.652 31.823 0.044 0.000 0.985 274 V HN 0.410 nan 8.190 nan 0.000 0.459 275 L N 4.504 125.748 121.223 0.035 0.000 2.640 275 L HA 0.356 4.696 4.340 0.000 0.000 0.230 275 L C 0.799 177.690 176.870 0.034 0.000 1.123 275 L CA 0.551 55.412 54.840 0.036 0.000 0.900 275 L CB -0.240 41.841 42.059 0.036 0.000 1.146 275 L HN 0.900 nan 8.230 nan 0.000 0.484 276 E N -1.870 118.349 120.200 0.031 0.000 2.437 276 E HA 0.401 4.751 4.350 0.000 0.000 0.280 276 E C -1.137 175.479 176.600 0.026 0.000 1.044 276 E CA -0.927 55.490 56.400 0.028 0.000 0.826 276 E CB 1.250 30.966 29.700 0.026 0.000 1.358 276 E HN -0.065 nan 8.360 nan 0.000 0.459 277 N N 0.227 118.941 118.700 0.024 0.000 2.607 277 N HA 0.104 4.844 4.740 0.000 0.000 0.271 277 N C -0.057 175.464 175.510 0.018 0.000 1.142 277 N CA -0.106 52.956 53.050 0.021 0.000 0.810 277 N CB 1.221 39.721 38.487 0.021 0.000 1.306 277 N HN 0.522 nan 8.380 nan 0.000 0.536 278 Q N 0.405 120.214 119.800 0.016 0.000 2.170 278 Q HA -0.221 4.119 4.340 0.000 0.000 0.203 278 Q C 0.985 176.992 176.000 0.012 0.000 0.976 278 Q CA 1.247 57.059 55.803 0.014 0.000 0.858 278 Q CB 0.114 28.860 28.738 0.013 0.000 0.907 278 Q HN 0.619 nan 8.270 nan 0.000 0.433 279 E N 1.224 121.431 120.200 0.012 0.000 2.077 279 E HA -0.124 4.226 4.350 0.000 0.000 0.193 279 E C 1.520 178.125 176.600 0.009 0.000 0.989 279 E CA 1.093 57.498 56.400 0.010 0.000 0.800 279 E CB -0.043 29.662 29.700 0.009 0.000 0.746 279 E HN 0.328 nan 8.360 nan 0.000 0.452 280 L N -1.145 120.085 121.223 0.011 0.000 2.567 280 L HA 0.294 4.634 4.340 0.000 0.000 0.225 280 L C 1.183 178.061 176.870 0.013 0.000 1.119 280 L CA 0.240 55.087 54.840 0.011 0.000 0.871 280 L CB -0.046 42.020 42.059 0.012 0.000 1.036 280 L HN 0.385 nan 8.230 nan 0.000 0.459 281 G N 1.398 110.206 108.800 0.014 0.000 2.246 281 G HA2 -0.260 3.701 3.960 0.000 0.000 0.273 281 G HA3 -0.260 3.701 3.960 0.000 0.000 0.273 281 G C -0.079 174.832 174.900 0.018 0.000 1.055 281 G CA -0.032 45.077 45.100 0.015 0.000 0.851 281 G HN 0.228 nan 8.290 nan 0.000 0.500 282 L N -0.813 120.422 121.223 0.020 0.000 2.334 282 L HA 0.853 5.193 4.340 0.000 0.000 0.275 282 L C 0.376 177.262 176.870 0.027 0.000 1.036 282 L CA -0.913 53.941 54.840 0.025 0.000 0.807 282 L CB 2.171 44.246 42.059 0.026 0.000 1.231 282 L HN 0.230 nan 8.230 nan 0.000 0.438 283 K N 1.680 122.098 120.400 0.031 0.000 2.575 283 K HA 0.460 4.780 4.320 0.000 0.000 0.255 283 K C -2.049 174.574 176.600 0.038 0.000 0.953 283 K CA -0.523 55.783 56.287 0.032 0.000 0.840 283 K CB 2.174 34.691 32.500 0.028 0.000 1.303 283 K HN 0.330 nan 8.250 nan 0.000 0.438 284 V N 4.199 124.137 119.914 0.041 0.000 2.472 284 V HA 0.348 4.468 4.120 0.000 0.000 0.290 284 V C 0.276 176.398 176.094 0.046 0.000 1.037 284 V CA -0.471 61.857 62.300 0.048 0.000 0.908 284 V CB 1.497 33.352 31.823 0.052 0.000 0.985 284 V HN 0.850 nan 8.190 nan 0.000 0.454 285 E N 2.713 122.943 120.200 0.049 0.000 3.158 285 E HA 0.343 4.693 4.350 0.000 0.000 0.260 285 E C 0.933 177.564 176.600 0.052 0.000 0.630 285 E CA -0.562 55.866 56.400 0.046 0.000 1.795 285 E CB 0.159 29.885 29.700 0.043 0.000 1.938 285 E HN 0.789 nan 8.360 nan 0.000 0.442 286 G N 2.775 111.605 108.800 0.051 0.000 2.689 286 G HA2 -0.029 3.931 3.960 0.000 0.000 0.298 286 G HA3 -0.029 3.931 3.960 0.000 0.000 0.298 286 G C 0.446 175.385 174.900 0.065 0.000 0.527 286 G CA 0.528 45.661 45.100 0.056 0.000 1.247 286 G HN 0.266 nan 8.290 nan 0.000 0.232 287 L N 0.201 121.462 121.223 0.062 0.000 2.360 287 L HA 0.635 4.975 4.340 0.000 0.000 0.276 287 L C 0.155 177.062 176.870 0.063 0.000 1.121 287 L CA -0.570 54.309 54.840 0.065 0.000 0.845 287 L CB 0.925 43.020 42.059 0.059 0.000 1.143 287 L HN 0.109 nan 8.230 nan 0.000 0.452 288 K N 3.186 123.631 120.400 0.074 0.000 2.324 288 K HA 0.814 5.134 4.320 0.000 0.000 0.253 288 K C -0.201 176.380 176.600 -0.031 0.000 0.932 288 K CA -0.405 55.925 56.287 0.071 0.000 0.799 288 K CB 2.221 34.820 32.500 0.165 0.000 1.154 288 K HN 0.989 nan 8.250 nan 0.000 0.425 289 G N 1.576 110.256 108.800 -0.199 0.000 2.694 289 G HA2 0.411 4.371 3.960 0.000 0.000 0.246 289 G HA3 0.411 4.371 3.960 0.000 0.000 0.246 289 G C -1.763 172.767 174.900 -0.615 0.000 1.205 289 G CA -0.537 44.191 45.100 -0.620 0.000 0.891 289 G HN 0.438 nan 8.290 nan 0.000 0.515 290 R N -0.522 119.636 120.500 -0.570 0.000 2.744 290 R HA 0.570 4.910 4.340 0.000 0.000 0.279 290 R C -1.225 174.868 176.300 -0.345 0.000 0.977 290 R CA -0.672 55.194 56.100 -0.389 0.000 0.906 290 R CB 1.101 31.194 30.300 -0.345 0.000 1.197 290 R HN 0.549 nan 8.270 nan 0.000 0.463 291 H N 3.671 122.512 119.070 -0.382 0.000 2.580 291 H HA 0.291 4.847 4.556 0.000 0.000 0.322 291 H C -0.775 174.130 175.328 -0.705 0.000 1.082 291 H CA 0.204 55.710 56.048 -0.903 0.000 1.383 291 H CB 0.802 30.288 29.762 -0.460 0.000 1.450 291 H HN 0.615 nan 8.280 nan 0.000 0.505 292 Y N -0.006 119.831 120.300 -0.772 0.000 2.689 292 Y HA 0.596 5.146 4.550 0.000 0.000 0.333 292 Y C -1.221 174.363 175.900 -0.527 0.000 1.208 292 Y CA -1.379 56.294 58.100 -0.712 0.000 1.055 292 Y CB 1.678 39.964 38.460 -0.289 0.000 1.304 292 Y HN 0.499 nan 8.280 nan 0.000 0.455 293 R N 1.195 121.474 120.500 -0.369 0.000 2.515 293 R HA 0.593 4.933 4.340 0.000 0.000 0.278 293 R C -1.696 174.558 176.300 -0.075 0.000 1.107 293 R CA -0.421 55.594 56.100 -0.143 0.000 0.945 293 R CB 1.935 32.246 30.300 0.018 0.000 1.219 293 R HN 1.054 nan 8.270 nan 0.000 0.434 294 T N 0.308 114.832 114.554 -0.051 0.000 2.895 294 T HA 0.716 5.066 4.350 0.000 0.000 0.283 294 T C -0.207 174.419 174.700 -0.123 0.000 1.014 294 T CA -0.641 61.412 62.100 -0.079 0.000 1.037 294 T CB 1.658 70.502 68.868 -0.040 0.000 1.006 294 T HN 0.583 nan 8.240 nan 0.000 0.468 295 S N 0.378 115.996 115.700 -0.138 0.000 2.607 295 S HA 0.796 5.266 4.470 0.000 0.000 0.273 295 S C -1.260 173.181 174.600 -0.265 0.000 1.148 295 S CA -0.896 57.197 58.200 -0.179 0.000 0.833 295 S CB 1.769 64.922 63.200 -0.079 0.000 1.130 295 S HN 1.319 nan 8.310 nan 0.000 0.470 296 V N 1.302 121.000 119.914 -0.360 0.000 2.777 296 V HA 0.831 4.951 4.120 0.000 0.000 0.306 296 V C -1.005 174.889 176.094 -0.334 0.000 1.112 296 V CA -0.120 61.883 62.300 -0.495 0.000 0.917 296 V CB 1.550 32.753 31.823 -1.033 0.000 1.018 296 V HN 1.647 nan 8.190 nan 0.000 0.426 297 V N 4.345 124.083 119.914 -0.294 0.000 3.074 297 V HA 0.688 4.808 4.120 0.000 0.000 0.314 297 V C -0.266 175.864 176.094 0.059 0.000 1.117 297 V CA -1.125 61.094 62.300 -0.134 0.000 1.014 297 V CB 1.948 33.543 31.823 -0.381 0.000 1.057 297 V HN 0.881 nan 8.190 nan 0.000 0.438 298 L N 2.927 124.273 121.223 0.206 0.000 2.483 298 L HA 0.299 4.639 4.340 0.000 0.000 0.276 298 L C -1.226 175.672 176.870 0.047 0.000 1.213 298 L CA -1.063 53.909 54.840 0.220 0.000 0.843 298 L CB 1.157 43.285 42.059 0.115 0.000 1.107 298 L HN 0.612 nan 8.230 nan 0.000 0.487 299 P HA 0.071 nan 4.420 nan 0.000 0.255 299 P C 0.370 177.913 177.300 0.405 0.000 1.301 299 P CA 0.490 63.556 63.100 -0.057 0.000 0.817 299 P CB 0.519 31.938 31.700 -0.467 0.000 1.259 300 G N -0.831 108.177 108.800 0.347 0.000 2.511 300 G HA2 0.011 3.971 3.960 0.000 0.000 0.230 300 G HA3 0.011 3.971 3.960 0.000 0.000 0.230 300 G C -0.846 174.129 174.900 0.124 0.000 1.264 300 G CA -0.716 44.571 45.100 0.312 0.000 0.866 300 G HN 0.077 nan 8.290 nan 0.000 0.523 301 V N 1.113 120.933 119.914 -0.156 0.000 2.384 301 V HA 0.733 4.853 4.120 0.000 0.000 0.287 301 V C 0.406 176.306 176.094 -0.324 0.000 1.020 301 V CA -1.012 61.034 62.300 -0.422 0.000 0.850 301 V CB 1.630 33.083 31.823 -0.617 0.000 0.987 301 V HN 0.590 nan 8.190 nan 0.000 0.436 302 L N 5.440 126.532 121.223 -0.217 0.000 2.334 302 L HA 0.728 5.068 4.340 0.000 0.000 0.277 302 L C -0.323 176.495 176.870 -0.088 0.000 1.075 302 L CA -0.020 54.760 54.840 -0.101 0.000 0.804 302 L CB 1.325 43.440 42.059 0.093 0.000 1.174 302 L HN 0.826 nan 8.230 nan 0.000 0.438 303 M N 5.287 124.840 119.600 -0.080 0.000 2.263 303 M HA 0.542 5.022 4.480 0.000 0.000 0.295 303 M C -1.851 174.348 176.300 -0.169 0.000 1.028 303 M CA -0.631 54.611 55.300 -0.097 0.000 0.921 303 M CB 1.695 34.336 32.600 0.068 0.000 1.601 303 M HN 0.339 nan 8.290 nan 0.000 0.440 304 V N 4.527 124.281 119.914 -0.267 0.000 2.266 304 V HA 0.325 4.445 4.120 0.000 0.000 0.271 304 V C -0.275 175.667 176.094 -0.254 0.000 1.032 304 V CA -0.666 61.486 62.300 -0.247 0.000 0.806 304 V CB 0.752 32.374 31.823 -0.335 0.000 1.052 304 V HN 0.880 nan 8.190 nan 0.000 0.449 305 E N 2.954 122.982 120.200 -0.286 0.000 2.415 305 E HA 0.109 4.459 4.350 0.000 0.000 0.262 305 E C 0.656 176.934 176.600 -0.538 0.000 1.038 305 E CA 0.015 56.166 56.400 -0.415 0.000 0.921 305 E CB 0.113 29.510 29.700 -0.505 0.000 0.950 305 E HN 0.667 nan 8.360 nan 0.000 0.438 306 N N 1.342 119.757 118.700 -0.475 0.000 2.735 306 N HA -0.174 4.566 4.740 0.000 0.000 0.248 306 N C -1.942 173.476 175.510 -0.152 0.000 1.083 306 N CA 0.675 53.495 53.050 -0.385 0.000 0.703 306 N CB -0.452 37.636 38.487 -0.665 0.000 1.005 306 N HN 0.557 nan 8.380 nan 0.000 0.550 307 W N 0.173 121.277 121.300 -0.326 0.000 3.097 307 W HA 0.423 5.083 4.660 0.000 0.000 0.335 307 W C -2.415 173.929 176.519 -0.292 0.000 1.114 307 W CA -1.646 55.522 57.345 -0.295 0.000 1.231 307 W CB 1.630 30.889 29.460 -0.336 0.000 1.388 307 W HN -0.085 nan 8.180 nan 0.000 0.485 308 P HA 0.055 nan 4.420 nan 0.000 0.245 308 P C -0.329 176.627 177.300 -0.573 0.000 1.206 308 P CA 1.149 63.557 63.100 -1.154 0.000 0.781 308 P CB 1.253 32.331 31.700 -1.038 0.000 0.994 309 E N -0.590 119.415 120.200 -0.324 0.000 2.449 309 E HA 0.259 4.609 4.350 0.000 0.000 0.278 309 E C -0.689 175.850 176.600 -0.102 0.000 0.992 309 E CA -0.944 55.376 56.400 -0.133 0.000 0.807 309 E CB 1.529 31.243 29.700 0.023 0.000 1.350 309 E HN -0.026 nan 8.360 nan 0.000 0.462 310 E N 0.468 120.629 120.200 -0.063 0.000 2.442 310 E HA -0.023 4.327 4.350 0.000 0.000 0.262 310 E C -0.534 176.007 176.600 -0.097 0.000 1.004 310 E CA 0.798 57.107 56.400 -0.152 0.000 0.928 310 E CB 0.090 29.675 29.700 -0.191 0.000 0.937 310 E HN 0.585 nan 8.360 nan 0.000 0.446 311 H N -1.981 117.080 119.070 -0.014 0.000 3.641 311 H HA -0.174 4.382 4.556 0.000 0.000 0.193 311 H C -0.622 174.655 175.328 -0.084 0.000 1.013 311 H CA 0.640 56.670 56.048 -0.030 0.000 1.212 311 H CB -1.188 28.561 29.762 -0.022 0.000 1.089 311 H HN 0.144 nan 8.280 nan 0.000 0.339 312 V N 0.595 120.486 119.914 -0.037 0.000 2.581 312 V HA 0.663 4.783 4.120 0.000 0.000 0.303 312 V C -0.090 175.928 176.094 -0.126 0.000 1.041 312 V CA -0.334 61.907 62.300 -0.098 0.000 0.907 312 V CB 2.135 33.867 31.823 -0.152 0.000 0.994 312 V HN 0.072 nan 8.190 nan 0.000 0.442 313 V N 3.739 123.578 119.914 -0.126 0.000 2.925 313 V HA 0.581 4.701 4.120 0.000 0.000 0.311 313 V C -0.979 174.960 176.094 -0.258 0.000 1.104 313 V CA -0.368 61.794 62.300 -0.231 0.000 0.954 313 V CB 2.153 33.772 31.823 -0.340 0.000 1.022 313 V HN 1.019 nan 8.190 nan 0.000 0.427 314 Q N 3.676 123.303 119.800 -0.288 0.000 2.316 314 Q HA 0.558 4.898 4.340 0.000 0.000 0.264 314 Q C -2.066 173.712 176.000 -0.369 0.000 0.987 314 Q CA -0.525 55.175 55.803 -0.172 0.000 0.852 314 Q CB 1.838 30.596 28.738 0.033 0.000 1.287 314 Q HN 0.786 nan 8.270 nan 0.000 0.448 315 Y N 1.380 121.704 120.300 0.039 0.000 2.468 315 Y HA 0.470 5.020 4.550 0.000 0.000 0.342 315 Y C -0.232 175.612 175.900 -0.095 0.000 1.021 315 Y CA -0.767 57.257 58.100 -0.128 0.000 1.079 315 Y CB 2.200 40.559 38.460 -0.169 0.000 1.226 315 Y HN 0.540 nan 8.280 nan 0.000 0.460 316 E N 2.108 122.227 120.200 -0.135 0.000 2.356 316 E HA 0.318 4.668 4.350 0.000 0.000 0.275 316 E C -1.597 174.743 176.600 -0.434 0.000 0.904 316 E CA -0.883 55.461 56.400 -0.094 0.000 0.757 316 E CB 2.632 32.349 29.700 0.027 0.000 1.232 316 E HN 0.490 nan 8.360 nan 0.000 0.442 317 W N 1.113 122.202 121.300 -0.351 0.000 2.950 317 W HA 0.363 5.023 4.660 0.000 0.000 0.340 317 W C -0.989 175.244 176.519 -0.476 0.000 1.139 317 W CA -0.622 56.530 57.345 -0.321 0.000 1.188 317 W CB 1.643 30.961 29.460 -0.236 0.000 1.426 317 W HN 0.612 nan 8.180 nan 0.000 0.531 318 Y N 0.814 121.448 120.300 0.557 0.000 2.584 318 Y HA 0.252 4.802 4.550 0.000 0.000 0.358 318 Y C 0.268 176.410 175.900 0.403 0.000 1.028 318 Y CA -0.729 57.672 58.100 0.501 0.000 1.148 318 Y CB 0.089 38.769 38.460 0.366 0.000 1.126 318 Y HN -0.136 nan 8.280 nan 0.000 0.658 319 V N 3.500 123.635 119.914 0.367 0.000 2.450 319 V HA 0.101 4.221 4.120 0.000 0.000 0.281 319 V C -2.145 173.926 176.094 -0.038 0.000 1.019 319 V CA -1.737 60.592 62.300 0.048 0.000 1.062 319 V CB 0.227 32.010 31.823 -0.067 0.000 0.979 319 V HN 0.320 nan 8.190 nan 0.000 0.477 320 P HA 0.248 nan 4.420 nan 0.000 0.268 320 P C 0.486 177.701 177.300 -0.143 0.000 1.204 320 P CA 0.202 63.183 63.100 -0.197 0.000 0.768 320 P CB 0.881 32.277 31.700 -0.507 0.000 0.842 321 I N 0.545 121.096 120.570 -0.032 0.000 3.132 321 I HA 0.055 4.225 4.170 0.000 0.000 0.255 321 I C 1.348 177.481 176.117 0.027 0.000 1.118 321 I CA 0.911 62.220 61.300 0.014 0.000 1.463 321 I CB -0.080 37.947 38.000 0.046 0.000 1.356 321 I HN 0.401 nan 8.210 nan 0.000 0.463 322 T N -2.611 111.894 114.554 -0.081 0.000 2.598 322 T HA 0.174 4.524 4.350 0.000 0.000 0.254 322 T C 0.240 174.533 174.700 -0.678 0.000 0.889 322 T CA -0.232 61.657 62.100 -0.353 0.000 1.091 322 T CB 0.838 69.535 68.868 -0.285 0.000 1.437 322 T HN 0.215 nan 8.240 nan 0.000 0.542 323 D N -0.110 119.530 120.400 -1.266 0.000 2.340 323 D HA 0.046 4.686 4.640 0.000 0.000 0.220 323 D C 0.505 176.671 176.300 -0.223 0.000 1.039 323 D CA 0.366 53.857 54.000 -0.847 0.000 0.866 323 D CB -0.214 39.889 40.800 -1.161 0.000 0.913 323 D HN 0.715 nan 8.370 nan 0.000 0.523 324 D N -0.229 120.051 120.400 -0.200 0.000 2.582 324 D HA 0.052 4.692 4.640 0.000 0.000 0.246 324 D C -0.251 176.039 176.300 -0.017 0.000 1.334 324 D CA -0.295 53.654 54.000 -0.084 0.000 0.805 324 D CB -0.151 40.487 40.800 -0.270 0.000 1.087 324 D HN 0.090 nan 8.370 nan 0.000 0.499 325 T N -2.298 112.256 114.554 -0.000 0.000 2.894 325 T HA 0.620 4.970 4.350 0.000 0.000 0.309 325 T C -0.767 173.972 174.700 0.066 0.000 1.208 325 T CA -0.837 61.253 62.100 -0.017 0.000 1.016 325 T CB 2.526 71.344 68.868 -0.083 0.000 1.192 325 T HN 0.332 nan 8.240 nan 0.000 0.491 326 H N 0.017 119.044 119.070 -0.072 0.000 2.990 326 H HA 0.737 5.293 4.556 0.000 0.000 0.343 326 H C -1.628 173.652 175.328 -0.081 0.000 1.270 326 H CA -0.799 55.241 56.048 -0.013 0.000 1.118 326 H CB 1.786 31.636 29.762 0.146 0.000 1.861 326 H HN 0.661 nan 8.280 nan 0.000 0.544 327 E N 1.103 121.274 120.200 -0.048 0.000 2.114 327 E HA 0.194 4.544 4.350 0.000 0.000 0.266 327 E C -1.722 174.999 176.600 0.201 0.000 0.896 327 E CA -0.735 55.549 56.400 -0.195 0.000 0.750 327 E CB 0.375 29.718 29.700 -0.594 0.000 1.121 327 E HN 0.421 nan 8.360 nan 0.000 0.413 328 Y N 5.163 125.471 120.300 0.013 0.000 2.452 328 Y HA 0.391 4.941 4.550 0.000 0.000 0.348 328 Y C -1.381 174.586 175.900 0.112 0.000 0.985 328 Y CA -1.255 56.947 58.100 0.171 0.000 1.214 328 Y CB 0.190 38.754 38.460 0.173 0.000 1.136 328 Y HN 0.477 nan 8.280 nan 0.000 0.523 329 W N 5.322 126.549 121.300 -0.121 0.000 2.469 329 W HA 0.535 5.196 4.660 0.000 0.000 0.320 329 W C -0.615 175.768 176.519 -0.227 0.000 1.086 329 W CA -0.656 56.614 57.345 -0.125 0.000 1.211 329 W CB 1.130 30.621 29.460 0.052 0.000 1.298 329 W HN 0.468 nan 8.180 nan 0.000 0.525 330 E N 4.304 124.531 120.200 0.046 0.000 2.255 330 E HA 0.431 4.781 4.350 0.000 0.000 0.256 330 E C -0.775 175.997 176.600 0.286 0.000 0.887 330 E CA -0.674 55.761 56.400 0.059 0.000 0.782 330 E CB 1.481 31.100 29.700 -0.135 0.000 1.214 330 E HN 0.483 nan 8.360 nan 0.000 0.417 331 I N -0.202 120.595 120.570 0.379 0.000 2.828 331 I HA 0.587 4.757 4.170 0.000 0.000 0.302 331 I C -1.303 175.008 176.117 0.324 0.000 1.101 331 I CA -1.200 60.346 61.300 0.408 0.000 1.031 331 I CB 1.655 39.993 38.000 0.562 0.000 1.231 331 I HN 0.328 nan 8.210 nan 0.000 0.427 332 L N 5.244 126.644 121.223 0.296 0.000 2.346 332 L HA 0.730 5.070 4.340 0.000 0.000 0.276 332 L C -0.794 176.314 176.870 0.397 0.000 1.006 332 L CA -1.045 53.967 54.840 0.285 0.000 0.817 332 L CB 2.097 44.341 42.059 0.309 0.000 1.272 332 L HN 0.437 nan 8.230 nan 0.000 0.421 333 V N 3.109 123.200 119.914 0.296 0.000 2.680 333 V HA 0.647 4.767 4.120 0.000 0.000 0.309 333 V C -0.451 175.653 176.094 0.017 0.000 1.052 333 V CA -0.718 61.738 62.300 0.261 0.000 0.908 333 V CB 2.228 34.244 31.823 0.322 0.000 1.001 333 V HN 0.773 nan 8.190 nan 0.000 0.431 334 R N 2.358 122.744 120.500 -0.191 0.000 2.535 334 R HA 0.605 4.945 4.340 0.000 0.000 0.274 334 R C -1.918 174.235 176.300 -0.245 0.000 1.090 334 R CA -0.514 55.347 56.100 -0.398 0.000 0.930 334 R CB 2.267 31.945 30.300 -1.036 0.000 1.223 334 R HN 0.529 nan 8.270 nan 0.000 0.441 335 V N 3.958 123.805 119.914 -0.113 0.000 2.508 335 V HA 0.165 4.285 4.120 0.000 0.000 0.281 335 V C -0.223 175.830 176.094 -0.068 0.000 1.041 335 V CA -0.088 62.184 62.300 -0.047 0.000 1.016 335 V CB 0.912 32.733 31.823 -0.004 0.000 0.984 335 V HN 0.733 nan 8.190 nan 0.000 0.478 336 C N 7.712 127.000 119.300 -0.020 0.000 2.409 336 C HA 0.339 4.799 4.460 0.000 0.000 0.297 336 C C -0.930 174.075 174.990 0.026 0.000 1.083 336 C CA -0.877 58.147 59.018 0.011 0.000 1.515 336 C CB 0.596 28.381 27.740 0.075 0.000 1.869 336 C HN 0.707 nan 8.230 nan 0.000 0.413 337 P HA -0.085 nan 4.420 nan 0.000 0.215 337 P C 0.931 178.246 177.300 0.025 0.000 1.153 337 P CA 1.555 64.665 63.100 0.016 0.000 0.853 337 P CB 0.133 31.836 31.700 0.005 0.000 0.788 338 T N -4.551 110.019 114.554 0.027 0.000 2.949 338 T HA 0.314 4.664 4.350 0.000 0.000 0.287 338 T C 0.709 175.437 174.700 0.047 0.000 1.034 338 T CA -0.633 61.486 62.100 0.032 0.000 1.018 338 T CB 1.460 70.343 68.868 0.025 0.000 1.135 338 T HN -0.222 nan 8.240 nan 0.000 0.532 339 D N -0.400 120.026 120.400 0.044 0.000 2.178 339 D HA -0.100 4.540 4.640 0.000 0.000 0.201 339 D C 1.879 178.213 176.300 0.058 0.000 0.980 339 D CA 0.930 54.961 54.000 0.052 0.000 0.842 339 D CB 0.108 40.932 40.800 0.040 0.000 0.948 339 D HN 0.563 nan 8.370 nan 0.000 0.472 340 E N 0.300 120.528 120.200 0.046 0.000 2.106 340 E HA -0.131 4.219 4.350 0.000 0.000 0.192 340 E C 1.536 178.176 176.600 0.068 0.000 0.984 340 E CA 0.776 57.203 56.400 0.044 0.000 0.806 340 E CB -0.115 29.602 29.700 0.028 0.000 0.750 340 E HN 0.445 nan 8.360 nan 0.000 0.458 341 D N 0.208 120.650 120.400 0.071 0.000 2.144 341 D HA -0.118 4.522 4.640 0.000 0.000 0.199 341 D C 2.031 178.431 176.300 0.166 0.000 0.984 341 D CA 0.718 54.773 54.000 0.092 0.000 0.834 341 D CB -0.150 40.682 40.800 0.054 0.000 0.955 341 D HN 0.125 nan 8.370 nan 0.000 0.465 342 R N 0.651 121.248 120.500 0.163 0.000 2.092 342 R HA -0.031 4.309 4.340 0.000 0.000 0.231 342 R C 2.224 178.668 176.300 0.240 0.000 1.119 342 R CA 0.863 57.102 56.100 0.232 0.000 0.970 342 R CB 0.026 30.426 30.300 0.167 0.000 0.864 342 R HN 0.188 nan 8.270 nan 0.000 0.440 343 K N 0.546 121.042 120.400 0.161 0.000 2.103 343 K HA -0.068 4.252 4.320 0.000 0.000 0.204 343 K C 1.995 178.697 176.600 0.169 0.000 1.052 343 K CA 0.938 57.305 56.287 0.133 0.000 0.945 343 K CB 0.069 32.611 32.500 0.070 0.000 0.722 343 K HN 0.107 nan 8.250 nan 0.000 0.443 344 K N 0.392 120.899 120.400 0.179 0.000 2.025 344 K HA -0.130 4.190 4.320 0.000 0.000 0.207 344 K C 2.073 178.858 176.600 0.309 0.000 1.049 344 K CA 1.048 57.458 56.287 0.205 0.000 0.933 344 K CB -0.322 32.276 32.500 0.163 0.000 0.714 344 K HN 0.072 nan 8.250 nan 0.000 0.438 345 F N 3.026 123.075 119.950 0.165 0.000 2.102 345 F HA -0.211 4.316 4.527 0.000 0.000 0.298 345 F C 2.642 178.552 175.800 0.183 0.000 1.105 345 F CA 1.611 59.744 58.000 0.221 0.000 1.239 345 F CB -0.661 38.499 39.000 0.266 0.000 0.991 345 F HN 0.016 nan 8.300 nan 0.000 0.474 346 Q N -0.502 119.344 119.800 0.076 0.000 2.061 346 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 346 Q C 2.208 178.123 176.000 -0.142 0.000 0.984 346 Q CA 2.324 57.983 55.803 -0.241 0.000 0.846 346 Q CB -1.180 27.538 28.738 -0.033 0.000 0.902 346 Q HN 0.562 nan 8.270 nan 0.000 0.421 347 Y N 0.295 120.545 120.300 -0.084 0.000 2.181 347 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 347 Y C 2.359 178.199 175.900 -0.101 0.000 1.146 347 Y CA 2.079 60.149 58.100 -0.049 0.000 1.164 347 Y CB -0.132 38.349 38.460 0.036 0.000 0.982 347 Y HN 0.114 nan 8.280 nan 0.000 0.515 348 R N -1.257 119.201 120.500 -0.070 0.000 2.148 348 R HA -0.193 4.147 4.340 0.000 0.000 0.223 348 R C 2.122 178.055 176.300 -0.611 0.000 1.088 348 R CA 1.355 57.248 56.100 -0.346 0.000 0.985 348 R CB -0.597 29.524 30.300 -0.299 0.000 0.880 348 R HN 0.530 nan 8.270 nan 0.000 0.451 349 Y N 1.251 121.243 120.300 -0.514 0.000 2.163 349 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 349 Y C 1.528 177.183 175.900 -0.409 0.000 1.136 349 Y CA 1.831 59.706 58.100 -0.375 0.000 1.147 349 Y CB -0.173 37.970 38.460 -0.529 0.000 0.987 349 Y HN 0.072 nan 8.280 nan 0.000 0.509 350 D N -0.866 119.172 120.400 -0.602 0.000 2.149 350 D HA -0.172 4.468 4.640 0.000 0.000 0.198 350 D C 1.397 177.135 176.300 -0.936 0.000 0.990 350 D CA 1.796 55.307 54.000 -0.814 0.000 0.839 350 D CB -0.284 39.979 40.800 -0.896 0.000 0.948 350 D HN 0.564 nan 8.370 nan 0.000 0.460 351 H N -1.857 116.906 119.070 -0.512 0.000 2.672 351 H HA 0.248 4.804 4.556 0.000 0.000 0.277 351 H C 1.381 176.491 175.328 -0.363 0.000 1.074 351 H CA 0.003 55.786 56.048 -0.441 0.000 1.173 351 H CB 1.093 30.518 29.762 -0.561 0.000 1.558 351 H HN 0.085 nan 8.280 nan 0.000 0.539 352 M N -0.873 118.526 119.600 -0.335 0.000 2.331 352 M HA 0.007 4.487 4.480 0.000 0.000 0.187 352 M C 1.100 177.308 176.300 -0.152 0.000 1.915 352 M CA 0.435 55.576 55.300 -0.265 0.000 1.082 352 M CB -0.442 31.925 32.600 -0.389 0.000 1.445 352 M HN -0.095 nan 8.290 nan 0.000 0.602 353 Y N 1.705 121.897 120.300 -0.180 0.000 2.097 353 Y HA -0.190 4.360 4.550 0.000 0.000 0.282 353 Y C 2.543 178.311 175.900 -0.221 0.000 1.152 353 Y CA 2.027 60.042 58.100 -0.141 0.000 1.136 353 Y CB -1.403 37.063 38.460 0.010 0.000 0.975 353 Y HN 0.337 nan 8.280 nan 0.000 0.498 354 K N 0.187 120.356 120.400 -0.384 0.000 1.985 354 K HA -0.144 4.176 4.320 0.000 0.000 0.210 354 K C -0.641 175.913 176.600 -0.077 0.000 1.047 354 K CA 1.723 57.758 56.287 -0.420 0.000 0.932 354 K CB -1.134 30.844 32.500 -0.870 0.000 0.716 354 K HN 0.200 nan 8.250 nan 0.000 0.439 355 P HA -0.144 nan 4.420 nan 0.000 0.216 355 P C 1.445 178.786 177.300 0.068 0.000 1.153 355 P CA 1.424 64.525 63.100 0.003 0.000 0.844 355 P CB 0.027 31.686 31.700 -0.069 0.000 0.787 356 L N -1.690 119.557 121.223 0.039 0.000 2.307 356 L HA 0.023 4.363 4.340 0.000 0.000 0.211 356 L C 2.510 179.476 176.870 0.159 0.000 1.099 356 L CA 0.848 55.733 54.840 0.075 0.000 0.816 356 L CB -0.391 41.671 42.059 0.004 0.000 0.952 356 L HN 0.068 nan 8.230 nan 0.000 0.455 357 C N -1.173 118.226 119.300 0.166 0.000 2.654 357 C HA 0.110 4.570 4.460 0.000 0.000 0.288 357 C C 2.417 177.599 174.990 0.319 0.000 1.578 357 C CA -0.443 58.729 59.018 0.257 0.000 1.941 357 C CB -0.427 27.402 27.740 0.147 0.000 1.856 357 C HN 0.281 nan 8.230 nan 0.000 0.706 358 L N 0.774 122.118 121.223 0.202 0.000 2.187 358 L HA -0.187 4.153 4.340 0.000 0.000 0.213 358 L C 2.472 179.369 176.870 0.044 0.000 1.100 358 L CA 1.507 56.422 54.840 0.124 0.000 0.765 358 L CB -0.712 41.364 42.059 0.028 0.000 0.904 358 L HN 0.610 nan 8.230 nan 0.000 0.437 359 H N -1.237 117.934 119.070 0.168 0.000 2.336 359 H HA 0.124 4.680 4.556 0.000 0.000 0.307 359 H C 2.125 177.569 175.328 0.193 0.000 1.056 359 H CA 1.019 57.159 56.048 0.153 0.000 1.471 359 H CB -0.472 29.335 29.762 0.076 0.000 1.502 359 H HN 0.143 nan 8.280 nan 0.000 0.630 360 G N 0.320 109.312 108.800 0.321 0.000 2.503 360 G HA2 -0.287 3.673 3.960 0.000 0.000 0.221 360 G HA3 -0.287 3.673 3.960 0.000 0.000 0.221 360 G C 1.547 176.651 174.900 0.340 0.000 1.131 360 G CA 1.075 46.335 45.100 0.266 0.000 0.756 360 G HN 0.305 nan 8.290 nan 0.000 0.572 361 F N 0.993 121.094 119.950 0.252 0.000 2.222 361 F HA 0.225 4.752 4.527 0.000 0.000 0.285 361 F C 2.369 178.406 175.800 0.395 0.000 1.068 361 F CA 1.013 59.202 58.000 0.315 0.000 1.265 361 F CB -0.178 38.997 39.000 0.292 0.000 1.087 361 F HN 0.116 nan 8.300 nan 0.000 0.511 362 N N 0.199 119.174 118.700 0.458 0.000 2.396 362 N HA -0.146 4.594 4.740 0.000 0.000 0.180 362 N C 0.982 176.671 175.510 0.299 0.000 1.028 362 N CA 0.934 54.211 53.050 0.379 0.000 0.893 362 N CB -0.129 38.630 38.487 0.452 0.000 0.967 362 N HN 0.192 nan 8.380 nan 0.000 0.440 363 D N -0.031 120.547 120.400 0.296 0.000 2.221 363 D HA -0.077 4.563 4.640 0.000 0.000 0.204 363 D C 1.603 178.083 176.300 0.301 0.000 0.982 363 D CA 0.876 55.053 54.000 0.295 0.000 0.857 363 D CB -0.164 40.843 40.800 0.345 0.000 0.934 363 D HN 0.115 nan 8.370 nan 0.000 0.475 364 S N 0.376 116.202 115.700 0.210 0.000 2.423 364 S HA -0.112 4.358 4.470 0.000 0.000 0.231 364 S C 1.344 175.976 174.600 0.055 0.000 1.014 364 S CA 0.671 58.944 58.200 0.123 0.000 0.965 364 S CB -0.002 63.108 63.200 -0.149 0.000 0.785 364 S HN 0.251 nan 8.310 nan 0.000 0.495 365 D N 1.151 121.562 120.400 0.019 0.000 2.219 365 D HA -0.010 4.630 4.640 0.000 0.000 0.205 365 D C 1.714 177.974 176.300 -0.066 0.000 0.970 365 D CA 0.481 54.453 54.000 -0.045 0.000 0.851 365 D CB -0.177 40.631 40.800 0.013 0.000 0.943 365 D HN 0.202 nan 8.370 nan 0.000 0.488 366 L N 0.136 121.331 121.223 -0.047 0.000 2.046 366 L HA -0.184 4.156 4.340 0.000 0.000 0.208 366 L C 2.081 178.828 176.870 -0.205 0.000 1.077 366 L CA 1.500 56.241 54.840 -0.165 0.000 0.747 366 L CB -1.092 40.821 42.059 -0.243 0.000 0.896 366 L HN 0.142 nan 8.230 nan 0.000 0.432 367 Y N -1.197 119.094 120.300 -0.015 0.000 2.314 367 Y HA -0.082 4.468 4.550 0.000 0.000 0.293 367 Y C 2.395 178.264 175.900 -0.051 0.000 1.129 367 Y CA 0.863 58.951 58.100 -0.020 0.000 1.201 367 Y CB -0.830 37.614 38.460 -0.026 0.000 0.999 367 Y HN 0.153 nan 8.280 nan 0.000 0.541 368 A N 0.593 123.442 122.820 0.049 0.000 1.898 368 A HA -0.160 4.160 4.320 0.000 0.000 0.216 368 A C 2.223 179.762 177.584 -0.075 0.000 1.181 368 A CA 1.415 53.426 52.037 -0.043 0.000 0.620 368 A CB -0.483 18.441 19.000 -0.127 0.000 0.819 368 A HN 0.383 nan 8.150 nan 0.000 0.442 369 R N -0.202 120.238 120.500 -0.101 0.000 2.070 369 R HA -0.128 4.212 4.340 0.000 0.000 0.233 369 R C 2.152 178.426 176.300 -0.044 0.000 1.137 369 R CA 1.640 57.673 56.100 -0.112 0.000 0.945 369 R CB -0.408 29.814 30.300 -0.131 0.000 0.845 369 R HN 0.646 nan 8.270 nan 0.000 0.430 370 E N 0.517 120.711 120.200 -0.011 0.000 2.118 370 E HA -0.187 4.163 4.350 0.000 0.000 0.195 370 E C 2.019 178.640 176.600 0.035 0.000 0.992 370 E CA 1.110 57.529 56.400 0.031 0.000 0.804 370 E CB -0.117 29.604 29.700 0.035 0.000 0.741 370 E HN 0.389 nan 8.360 nan 0.000 0.458 371 A N 0.597 123.432 122.820 0.025 0.000 2.019 371 A HA -0.153 4.167 4.320 0.000 0.000 0.219 371 A C 2.034 179.635 177.584 0.028 0.000 1.164 371 A CA 1.196 53.247 52.037 0.023 0.000 0.644 371 A CB -0.288 18.718 19.000 0.010 0.000 0.805 371 A HN 0.171 nan 8.150 nan 0.000 0.449 372 M N -1.147 118.473 119.600 0.032 0.000 2.435 372 M HA -0.081 4.399 4.480 0.000 0.000 0.265 372 M C 2.083 178.510 176.300 0.210 0.000 1.104 372 M CA 0.472 55.835 55.300 0.105 0.000 1.140 372 M CB -0.039 32.584 32.600 0.039 0.000 1.372 372 M HN 0.353 nan 8.290 nan 0.000 0.456 373 Q N 0.659 120.536 119.800 0.128 0.000 2.096 373 Q HA -0.223 4.117 4.340 0.000 0.000 0.208 373 Q C 1.333 177.458 176.000 0.207 0.000 0.993 373 Q CA 1.836 57.733 55.803 0.158 0.000 0.862 373 Q CB -1.072 27.727 28.738 0.102 0.000 0.915 373 Q HN 0.671 nan 8.270 nan 0.000 0.416 374 N N -0.353 118.444 118.700 0.162 0.000 2.289 374 N HA -0.136 4.604 4.740 0.000 0.000 0.184 374 N C 1.463 177.081 175.510 0.180 0.000 1.016 374 N CA 0.470 53.612 53.050 0.154 0.000 0.872 374 N CB -0.174 38.375 38.487 0.103 0.000 0.973 374 N HN 0.091 nan 8.380 nan 0.000 0.433 375 F N 0.269 120.197 119.950 -0.036 0.000 2.259 375 F HA -0.051 4.476 4.527 0.000 0.000 0.298 375 F C 1.110 176.672 175.800 -0.396 0.000 1.088 375 F CA 1.074 58.934 58.000 -0.233 0.000 1.358 375 F CB -0.129 38.661 39.000 -0.350 0.000 1.040 375 F HN 0.034 nan 8.300 nan 0.000 0.505 376 Y N -2.829 117.376 120.300 -0.158 0.000 2.509 376 Y HA -0.013 4.537 4.550 0.000 0.000 0.270 376 Y C 2.117 177.980 175.900 -0.060 0.000 1.103 376 Y CA 0.646 58.524 58.100 -0.370 0.000 1.278 376 Y CB -0.923 37.188 38.460 -0.582 0.000 1.087 376 Y HN 0.076 nan 8.280 nan 0.000 0.542 377 Y N 2.081 122.447 120.300 0.111 0.000 2.128 377 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 377 Y C 1.930 177.893 175.900 0.105 0.000 1.154 377 Y CA 1.952 60.125 58.100 0.121 0.000 1.149 377 Y CB -0.120 38.388 38.460 0.079 0.000 0.976 377 Y HN 0.288 nan 8.280 nan 0.000 0.505 378 D N -1.393 118.994 120.400 -0.021 0.000 2.349 378 D HA 0.105 4.745 4.640 0.000 0.000 0.224 378 D C 1.678 177.930 176.300 -0.081 0.000 1.029 378 D CA 0.922 54.871 54.000 -0.084 0.000 0.879 378 D CB -0.193 40.623 40.800 0.027 0.000 0.906 378 D HN 0.499 nan 8.370 nan 0.000 0.528 379 G N -0.791 107.988 108.800 -0.035 0.000 2.232 379 G HA2 -0.362 3.598 3.960 0.000 0.000 0.226 379 G HA3 -0.362 3.598 3.960 0.000 0.000 0.226 379 G C 1.289 176.158 174.900 -0.050 0.000 0.996 379 G CA 0.459 45.604 45.100 0.076 0.000 0.626 379 G HN 0.340 nan 8.290 nan 0.000 0.509 380 T N 0.996 115.420 114.554 -0.217 0.000 2.607 380 T HA -0.056 4.294 4.350 0.000 0.000 0.267 380 T C 2.565 176.809 174.700 -0.760 0.000 1.049 380 T CA 2.681 64.552 62.100 -0.382 0.000 1.162 380 T CB -0.913 67.738 68.868 -0.363 0.000 0.863 380 T HN 1.143 nan 8.240 nan 0.000 0.424 381 G N -0.096 107.837 108.800 -1.445 0.000 2.475 381 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 381 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 381 G C 1.206 175.482 174.900 -1.039 0.000 1.125 381 G CA 0.603 44.336 45.100 -2.278 0.000 0.755 381 G HN 0.636 nan 8.290 nan 0.000 0.565 382 W N 0.539 121.692 121.300 -0.245 0.000 2.611 382 W HA 0.139 4.799 4.660 0.000 0.000 0.251 382 W C 1.668 178.212 176.519 0.043 0.000 1.265 382 W CA 0.472 57.864 57.345 0.080 0.000 1.295 382 W CB 0.321 29.845 29.460 0.108 0.000 1.129 382 W HN 0.150 nan 8.180 nan 0.000 0.630 383 D N -1.643 118.797 120.400 0.068 0.000 2.597 383 D HA -0.057 4.583 4.640 0.000 0.000 0.261 383 D C 1.211 177.512 176.300 0.001 0.000 1.023 383 D CA 0.865 54.899 54.000 0.056 0.000 0.927 383 D CB -0.459 40.355 40.800 0.022 0.000 1.168 383 D HN -0.043 nan 8.370 nan 0.000 0.491 384 D N 1.280 121.614 120.400 -0.111 0.000 2.350 384 D HA -0.010 4.630 4.640 0.000 0.000 0.213 384 D C 0.442 176.801 176.300 0.098 0.000 1.031 384 D CA 0.132 54.116 54.000 -0.027 0.000 0.861 384 D CB -0.002 40.779 40.800 -0.031 0.000 0.926 384 D HN 0.467 nan 8.370 nan 0.000 0.520 385 E N 0.962 121.191 120.200 0.049 0.000 2.442 385 E HA -0.016 4.334 4.350 0.000 0.000 0.262 385 E C -0.331 176.367 176.600 0.164 0.000 1.004 385 E CA 0.209 56.754 56.400 0.241 0.000 0.928 385 E CB 0.413 30.243 29.700 0.216 0.000 0.937 385 E HN 0.060 nan 8.360 nan 0.000 0.446 386 Q N 3.385 123.267 119.800 0.137 0.000 2.560 386 Q HA 0.285 4.625 4.340 0.000 0.000 0.238 386 Q C -0.469 175.583 176.000 0.086 0.000 1.079 386 Q CA -0.344 55.516 55.803 0.094 0.000 0.866 386 Q CB 0.897 29.672 28.738 0.063 0.000 1.153 386 Q HN 0.502 nan 8.270 nan 0.000 0.530 387 L N 1.653 122.939 121.223 0.104 0.000 2.464 387 L HA 0.396 4.736 4.340 0.000 0.000 0.264 387 L C 0.663 177.580 176.870 0.079 0.000 1.199 387 L CA -0.430 54.467 54.840 0.096 0.000 0.818 387 L CB 0.251 42.383 42.059 0.122 0.000 1.102 387 L HN 0.267 nan 8.230 nan 0.000 0.473 388 V N -1.427 118.530 119.914 0.071 0.000 3.165 388 V HA 0.627 4.747 4.120 0.000 0.000 0.307 388 V C 0.930 177.064 176.094 0.066 0.000 1.281 388 V CA -0.089 62.248 62.300 0.061 0.000 1.056 388 V CB 0.897 32.750 31.823 0.049 0.000 1.178 388 V HN 0.803 nan 8.190 nan 0.000 0.475 389 A N 0.481 123.332 122.820 0.053 0.000 1.903 389 A HA -0.184 4.136 4.320 0.000 0.000 0.219 389 A C 2.167 179.790 177.584 0.064 0.000 1.191 389 A CA 3.485 55.549 52.037 0.045 0.000 0.638 389 A CB -1.691 17.324 19.000 0.024 0.000 0.823 389 A HN 1.605 nan 8.150 nan 0.000 0.451 390 T N -2.536 112.071 114.554 0.088 0.000 3.007 390 T HA -0.090 4.260 4.350 0.000 0.000 0.270 390 T C 0.848 175.653 174.700 0.175 0.000 1.107 390 T CA 1.304 63.495 62.100 0.151 0.000 1.118 390 T CB -0.371 68.593 68.868 0.161 0.000 0.889 390 T HN 0.395 nan 8.240 nan 0.000 0.506 391 D N 0.671 121.147 120.400 0.127 0.000 2.352 391 D HA 0.126 4.766 4.640 0.000 0.000 0.232 391 D C 1.553 177.945 176.300 0.154 0.000 1.055 391 D CA -0.060 54.014 54.000 0.124 0.000 0.891 391 D CB -0.133 40.724 40.800 0.095 0.000 0.897 391 D HN 0.391 nan 8.370 nan 0.000 0.529 392 I N 0.152 120.822 120.570 0.167 0.000 2.423 392 I HA -0.237 3.933 4.170 0.000 0.000 0.254 392 I C 2.092 178.348 176.117 0.233 0.000 1.151 392 I CA 1.078 62.480 61.300 0.171 0.000 1.421 392 I CB -0.132 37.946 38.000 0.131 0.000 1.079 392 I HN -0.180 nan 8.210 nan 0.000 0.431 393 S N 0.973 116.855 115.700 0.303 0.000 2.344 393 S HA -0.028 4.442 4.470 0.000 0.000 0.217 393 S C -0.305 174.560 174.600 0.442 0.000 1.033 393 S CA 1.848 60.279 58.200 0.385 0.000 1.017 393 S CB -1.220 62.226 63.200 0.411 0.000 0.941 393 S HN 0.401 nan 8.310 nan 0.000 0.430 394 P HA -0.022 nan 4.420 nan 0.000 0.219 394 P C 1.451 178.875 177.300 0.206 0.000 1.150 394 P CA 1.024 64.334 63.100 0.350 0.000 0.814 394 P CB -0.218 31.524 31.700 0.070 0.000 0.787 395 I N -0.112 120.532 120.570 0.124 0.000 2.226 395 I HA -0.193 3.977 4.170 0.000 0.000 0.245 395 I C 2.278 178.448 176.117 0.088 0.000 1.100 395 I CA 1.703 63.037 61.300 0.056 0.000 1.374 395 I CB -1.194 36.902 38.000 0.159 0.000 1.057 395 I HN -0.012 nan 8.210 nan 0.000 0.413 396 T N 0.462 115.115 114.554 0.165 0.000 2.788 396 T HA -0.224 4.126 4.350 0.000 0.000 0.268 396 T C 1.518 176.314 174.700 0.160 0.000 1.044 396 T CA 1.334 63.532 62.100 0.164 0.000 1.139 396 T CB -0.347 68.635 68.868 0.190 0.000 0.867 396 T HN 0.594 nan 8.240 nan 0.000 0.454 397 W N 2.437 123.740 121.300 0.004 0.000 2.381 397 W HA -0.109 4.551 4.660 0.000 0.000 0.301 397 W C 1.960 178.409 176.519 -0.117 0.000 1.205 397 W CA 0.636 57.951 57.345 -0.049 0.000 1.285 397 W CB -0.286 29.163 29.460 -0.018 0.000 1.133 397 W HN 0.166 nan 8.180 nan 0.000 0.521 398 R N 0.615 120.729 120.500 -0.644 0.000 2.081 398 R HA -0.145 4.195 4.340 0.000 0.000 0.235 398 R C 2.383 178.408 176.300 -0.460 0.000 1.131 398 R CA 1.888 57.333 56.100 -1.091 0.000 0.960 398 R CB -0.382 29.181 30.300 -1.228 0.000 0.856 398 R HN 0.181 nan 8.270 nan 0.000 0.436 399 K N 0.681 120.988 120.400 -0.154 0.000 2.025 399 K HA -0.142 4.178 4.320 0.000 0.000 0.207 399 K C 2.196 178.781 176.600 -0.026 0.000 1.049 399 K CA 1.481 57.770 56.287 0.004 0.000 0.933 399 K CB -0.320 32.231 32.500 0.084 0.000 0.714 399 K HN 0.127 nan 8.250 nan 0.000 0.438 400 L N -0.630 120.587 121.223 -0.011 0.000 2.093 400 L HA 0.026 4.366 4.340 0.000 0.000 0.208 400 L C 2.277 179.150 176.870 0.006 0.000 1.085 400 L CA 1.794 56.698 54.840 0.106 0.000 0.755 400 L CB -0.843 41.324 42.059 0.180 0.000 0.904 400 L HN -0.028 nan 8.230 nan 0.000 0.435 401 A N -0.112 122.524 122.820 -0.307 0.000 1.898 401 A HA -0.123 4.197 4.320 0.000 0.000 0.216 401 A C 2.413 179.814 177.584 -0.304 0.000 1.181 401 A CA 1.881 53.645 52.037 -0.454 0.000 0.620 401 A CB -0.995 17.515 19.000 -0.817 0.000 0.819 401 A HN 0.565 nan 8.150 nan 0.000 0.442 402 S N -0.523 115.104 115.700 -0.121 0.000 2.368 402 S HA -0.132 4.338 4.470 0.000 0.000 0.225 402 S C 2.086 176.619 174.600 -0.112 0.000 1.030 402 S CA 1.404 59.592 58.200 -0.020 0.000 0.999 402 S CB -0.264 62.972 63.200 0.060 0.000 0.844 402 S HN 0.607 nan 8.310 nan 0.000 0.459 403 R N -0.666 119.743 120.500 -0.152 0.000 2.090 403 R HA -0.014 4.326 4.340 0.000 0.000 0.228 403 R C 1.349 177.329 176.300 -0.533 0.000 1.110 403 R CA 1.262 57.156 56.100 -0.344 0.000 0.973 403 R CB -0.106 29.960 30.300 -0.389 0.000 0.869 403 R HN 0.463 nan 8.270 nan 0.000 0.440 404 W N 1.112 122.356 121.300 -0.093 0.000 3.127 404 W HA 0.120 4.780 4.660 0.000 0.000 0.344 404 W C 0.063 176.537 176.519 -0.075 0.000 1.151 404 W CA -0.905 56.403 57.345 -0.061 0.000 1.765 404 W CB -0.093 29.354 29.460 -0.022 0.000 1.085 404 W HN 0.062 nan 8.180 nan 0.000 0.596 405 N N 0.936 119.585 118.700 -0.084 0.000 2.395 405 N HA -0.020 4.720 4.740 0.000 0.000 0.246 405 N C 0.645 176.215 175.510 0.100 0.000 1.246 405 N CA 0.148 53.115 53.050 -0.139 0.000 0.879 405 N CB 0.527 38.461 38.487 -0.922 0.000 1.098 405 N HN 0.064 nan 8.380 nan 0.000 0.444 406 R N 0.570 121.201 120.500 0.219 0.000 2.356 406 R HA 0.261 4.601 4.340 0.000 0.000 0.234 406 R C 0.064 176.427 176.300 0.104 0.000 0.929 406 R CA 0.070 56.206 56.100 0.060 0.000 1.084 406 R CB -0.214 29.972 30.300 -0.189 0.000 1.105 406 R HN 0.809 nan 8.270 nan 0.000 0.515 407 G N 0.735 109.639 108.800 0.173 0.000 2.352 407 G HA2 0.108 4.068 3.960 0.000 0.000 0.303 407 G HA3 0.108 4.068 3.960 0.000 0.000 0.303 407 G C -1.332 173.747 174.900 0.299 0.000 1.593 407 G CA -1.000 44.212 45.100 0.186 0.000 0.963 407 G HN 0.036 nan 8.290 nan 0.000 0.685 408 I N 1.943 122.657 120.570 0.239 0.000 2.328 408 I HA 0.521 4.691 4.170 0.000 0.000 0.287 408 I C 1.057 177.253 176.117 0.131 0.000 1.012 408 I CA -0.704 60.740 61.300 0.241 0.000 1.195 408 I CB 1.622 39.740 38.000 0.196 0.000 1.350 408 I HN 0.825 nan 8.210 nan 0.000 0.464 409 A N 7.295 130.183 122.820 0.113 0.000 2.511 409 A HA 0.217 4.537 4.320 0.000 0.000 0.242 409 A C 0.158 177.740 177.584 -0.004 0.000 1.069 409 A CA 0.073 52.142 52.037 0.053 0.000 0.763 409 A CB 0.115 19.156 19.000 0.067 0.000 1.001 409 A HN 0.707 nan 8.150 nan 0.000 0.498 410 K N 2.308 122.643 120.400 -0.107 0.000 2.098 410 K HA 0.398 4.718 4.320 0.000 0.000 0.257 410 K C -2.527 173.720 176.600 -0.589 0.000 0.999 410 K CA -1.533 54.615 56.287 -0.231 0.000 0.924 410 K CB 0.273 32.670 32.500 -0.171 0.000 1.028 410 K HN 0.430 nan 8.250 nan 0.000 0.466 411 P HA -0.038 nan 4.420 nan 0.000 0.267 411 P C -0.307 176.317 177.300 -1.127 0.000 1.200 411 P CA -0.080 62.035 63.100 -1.642 0.000 0.772 411 P CB 0.449 31.700 31.700 -0.749 0.000 0.855 412 G N 2.873 110.827 108.800 -1.410 0.000 2.441 412 G HA2 0.293 4.253 3.960 0.000 0.000 0.243 412 G HA3 0.293 4.253 3.960 0.000 0.000 0.243 412 G C -0.401 174.322 174.900 -0.294 0.000 1.281 412 G CA -0.330 44.436 45.100 -0.557 0.000 0.854 412 G HN 0.318 nan 8.290 nan 0.000 0.560 413 R N 0.811 121.209 120.500 -0.171 0.000 2.538 413 R HA 0.481 4.821 4.340 0.000 0.000 0.292 413 R C 0.513 176.781 176.300 -0.054 0.000 1.008 413 R CA -0.315 55.727 56.100 -0.097 0.000 0.896 413 R CB 1.384 31.627 30.300 -0.095 0.000 1.187 413 R HN 1.380 nan 8.270 nan 0.000 0.440 414 G N 0.903 109.687 108.800 -0.026 0.000 2.198 414 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 414 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 414 G C 0.006 174.902 174.900 -0.007 0.000 1.025 414 G CA 0.659 45.751 45.100 -0.014 0.000 0.769 414 G HN 0.662 nan 8.290 nan 0.000 0.507 415 V N -4.396 115.519 119.914 0.001 0.000 3.160 415 V HA 0.968 5.088 4.120 0.000 0.000 0.310 415 V C 0.554 176.674 176.094 0.043 0.000 1.181 415 V CA -0.802 61.507 62.300 0.016 0.000 1.047 415 V CB 1.360 33.186 31.823 0.006 0.000 1.068 415 V HN 1.849 nan 8.190 nan 0.000 0.441 416 A N 0.518 123.367 122.820 0.050 0.000 2.511 416 A HA 0.560 4.880 4.320 0.000 0.000 0.242 416 A C 1.532 179.180 177.584 0.106 0.000 1.069 416 A CA 0.868 52.942 52.037 0.063 0.000 0.763 416 A CB -0.623 18.406 19.000 0.049 0.000 1.001 416 A HN 2.897 nan 8.150 nan 0.000 0.498 417 G N 0.826 109.695 108.800 0.116 0.000 2.241 417 G HA2 -0.053 3.907 3.960 0.000 0.000 0.244 417 G HA3 -0.053 3.907 3.960 0.000 0.000 0.244 417 G C 1.270 176.343 174.900 0.287 0.000 0.998 417 G CA 1.062 46.276 45.100 0.189 0.000 0.621 417 G HN 1.953 nan 8.290 nan 0.000 0.519 418 A N -0.619 122.316 122.820 0.192 0.000 1.972 418 A HA 0.483 4.803 4.320 0.000 0.000 0.219 418 A C 1.214 178.890 177.584 0.153 0.000 1.169 418 A CA 2.060 54.185 52.037 0.147 0.000 0.635 418 A CB 0.043 19.069 19.000 0.044 0.000 0.810 418 A HN 1.191 nan 8.150 nan 0.000 0.446 419 V N -0.226 119.760 119.914 0.120 0.000 2.540 419 V HA 0.234 4.354 4.120 0.000 0.000 0.302 419 V C 0.371 176.513 176.094 0.080 0.000 1.035 419 V CA -0.669 61.691 62.300 0.100 0.000 0.873 419 V CB 1.795 33.664 31.823 0.076 0.000 0.992 419 V HN 0.407 nan 8.190 nan 0.000 0.428 420 K N 1.590 122.032 120.400 0.070 0.000 2.379 420 K HA 0.077 4.398 4.320 0.000 0.000 0.194 420 K C 0.096 176.663 176.600 -0.056 0.000 1.031 420 K CA 0.584 56.877 56.287 0.011 0.000 1.037 420 K CB 0.269 32.776 32.500 0.011 0.000 0.824 420 K HN 0.858 nan 8.250 nan 0.000 0.516 421 D N 0.928 121.332 120.400 0.008 0.000 2.891 421 D HA -0.018 4.622 4.640 0.000 0.000 0.312 421 D C 0.033 176.434 176.300 0.168 0.000 1.354 421 D CA -0.414 53.607 54.000 0.035 0.000 0.838 421 D CB -0.205 40.726 40.800 0.219 0.000 1.117 421 D HN -0.076 nan 8.370 nan 0.000 0.473 422 T N -2.760 111.835 114.554 0.069 0.000 2.860 422 T HA 0.214 4.564 4.350 0.000 0.000 0.299 422 T C 1.610 176.444 174.700 0.223 0.000 1.045 422 T CA 0.023 62.198 62.100 0.125 0.000 1.071 422 T CB 1.549 70.457 68.868 0.066 0.000 0.985 422 T HN 0.085 nan 8.240 nan 0.000 0.537 423 S N 1.512 117.339 115.700 0.212 0.000 2.399 423 S HA -0.087 4.383 4.470 0.000 0.000 0.231 423 S C 2.022 176.727 174.600 0.176 0.000 1.022 423 S CA 0.543 58.884 58.200 0.235 0.000 0.983 423 S CB -0.890 62.387 63.200 0.128 0.000 0.803 423 S HN 0.641 nan 8.310 nan 0.000 0.480 424 L N 0.533 121.818 121.223 0.104 0.000 2.083 424 L HA -0.007 4.333 4.340 0.000 0.000 0.209 424 L C 2.544 179.436 176.870 0.037 0.000 1.083 424 L CA 1.357 56.236 54.840 0.064 0.000 0.752 424 L CB -0.425 41.661 42.059 0.045 0.000 0.899 424 L HN 0.340 nan 8.230 nan 0.000 0.433 425 I N -1.436 119.128 120.570 -0.009 0.000 2.353 425 I HA -0.282 3.888 4.170 0.000 0.000 0.248 425 I C 2.114 178.141 176.117 -0.151 0.000 1.119 425 I CA 1.275 62.506 61.300 -0.116 0.000 1.417 425 I CB -0.127 37.739 38.000 -0.224 0.000 1.078 425 I HN 0.101 nan 8.210 nan 0.000 0.421 426 F N 0.988 120.945 119.950 0.012 0.000 2.259 426 F HA -0.169 4.358 4.527 0.000 0.000 0.298 426 F C 2.553 178.355 175.800 0.004 0.000 1.088 426 F CA 1.181 59.184 58.000 0.006 0.000 1.358 426 F CB -0.220 38.783 39.000 0.006 0.000 1.040 426 F HN -0.058 nan 8.300 nan 0.000 0.505 427 K N 0.681 121.181 120.400 0.167 0.000 2.002 427 K HA -0.226 4.094 4.320 0.000 0.000 0.209 427 K C 1.913 178.549 176.600 0.059 0.000 1.048 427 K CA 1.759 58.105 56.287 0.098 0.000 0.930 427 K CB -0.261 32.282 32.500 0.071 0.000 0.714 427 K HN 0.299 nan 8.250 nan 0.000 0.438 428 Q N -0.144 119.676 119.800 0.034 0.000 2.084 428 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 428 Q C 2.063 178.068 176.000 0.008 0.000 0.978 428 Q CA 2.178 57.989 55.803 0.013 0.000 0.844 428 Q CB -0.133 28.605 28.738 -0.000 0.000 0.898 428 Q HN 0.395 nan 8.270 nan 0.000 0.426 429 T N 0.878 115.433 114.554 0.001 0.000 2.788 429 T HA -0.126 4.224 4.350 0.000 0.000 0.268 429 T C 1.937 176.653 174.700 0.027 0.000 1.044 429 T CA 1.151 63.248 62.100 -0.004 0.000 1.139 429 T CB -0.269 68.580 68.868 -0.032 0.000 0.867 429 T HN 0.396 nan 8.240 nan 0.000 0.454 430 A N 1.906 124.763 122.820 0.060 0.000 1.933 430 A HA -0.116 4.204 4.320 0.000 0.000 0.218 430 A C 1.872 179.473 177.584 0.028 0.000 1.175 430 A CA 1.468 53.537 52.037 0.054 0.000 0.628 430 A CB -0.493 18.547 19.000 0.067 0.000 0.814 430 A HN 0.313 nan 8.150 nan 0.000 0.444 431 D N -1.175 119.239 120.400 0.023 0.000 2.363 431 D HA 0.252 4.892 4.640 0.000 0.000 0.226 431 D C 1.372 177.675 176.300 0.005 0.000 1.020 431 D CA 1.154 55.161 54.000 0.012 0.000 0.892 431 D CB -0.088 40.719 40.800 0.011 0.000 0.900 431 D HN 0.616 nan 8.370 nan 0.000 0.531 432 G N 0.654 109.455 108.800 0.002 0.000 2.157 432 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 432 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 432 G C 0.200 175.094 174.900 -0.010 0.000 0.979 432 G CA -0.265 44.831 45.100 -0.007 0.000 0.650 432 G HN 0.328 nan 8.290 nan 0.000 0.529 433 K N 1.144 121.541 120.400 -0.006 0.000 2.276 433 K HA 0.457 4.777 4.320 0.000 0.000 0.285 433 K C 0.904 177.501 176.600 -0.006 0.000 1.062 433 K CA -0.505 55.782 56.287 0.000 0.000 0.918 433 K CB 0.999 33.503 32.500 0.006 0.000 1.055 433 K HN 0.297 nan 8.250 nan 0.000 0.477 434 R N 2.430 122.934 120.500 0.006 0.000 2.637 434 R HA 0.191 4.531 4.340 0.000 0.000 0.269 434 R C -2.106 174.252 176.300 0.097 0.000 1.089 434 R CA -1.688 54.416 56.100 0.006 0.000 1.177 434 R CB -0.191 30.116 30.300 0.011 0.000 1.091 434 R HN 0.376 nan 8.270 nan 0.000 0.540 435 P HA 0.023 nan 4.420 nan 0.000 0.266 435 P C -0.433 176.989 177.300 0.204 0.000 1.195 435 P CA 0.259 63.466 63.100 0.177 0.000 0.768 435 P CB 0.775 32.619 31.700 0.240 0.000 0.838 436 G N 0.185 109.053 108.800 0.112 0.000 3.243 436 G HA2 0.371 4.331 3.960 0.000 0.000 0.248 436 G HA3 0.371 4.331 3.960 0.000 0.000 0.248 436 G C -1.129 173.851 174.900 0.133 0.000 1.267 436 G CA -0.072 45.091 45.100 0.105 0.000 0.906 436 G HN 0.462 nan 8.290 nan 0.000 0.592 437 Y N -0.321 119.968 120.300 -0.019 0.000 3.116 437 Y HA 0.449 4.999 4.550 0.000 0.000 0.220 437 Y C 0.722 176.614 175.900 -0.012 0.000 0.965 437 Y CA 0.185 58.268 58.100 -0.028 0.000 1.476 437 Y CB 0.155 38.594 38.460 -0.036 0.000 1.493 437 Y HN 0.255 nan 8.280 nan 0.000 0.423 438 K N 2.187 122.514 120.400 -0.122 0.000 2.368 438 K HA 0.367 4.687 4.320 0.000 0.000 0.282 438 K C -0.706 175.829 176.600 -0.108 0.000 1.035 438 K CA -0.322 55.837 56.287 -0.213 0.000 0.973 438 K CB 1.572 34.037 32.500 -0.058 0.000 0.957 438 K HN -0.012 nan 8.250 nan 0.000 0.474 439 V N 3.678 123.518 119.914 -0.125 0.000 2.521 439 V HA -0.029 4.091 4.120 0.000 0.000 0.286 439 V C 0.708 176.773 176.094 -0.047 0.000 1.034 439 V CA 0.002 62.262 62.300 -0.067 0.000 1.045 439 V CB 0.541 32.330 31.823 -0.057 0.000 0.974 439 V HN 0.722 nan 8.190 nan 0.000 0.480 440 E N 3.847 124.027 120.200 -0.033 0.000 2.414 440 E HA 0.102 4.452 4.350 0.000 0.000 0.263 440 E C -0.177 176.387 176.600 -0.059 0.000 1.000 440 E CA -0.025 56.352 56.400 -0.037 0.000 0.914 440 E CB 0.597 30.279 29.700 -0.029 0.000 0.948 440 E HN 0.641 nan 8.360 nan 0.000 0.444 441 Q N 2.642 122.398 119.800 -0.073 0.000 2.205 441 Q HA 0.530 4.870 4.340 0.000 0.000 0.249 441 Q C 0.002 175.914 176.000 -0.146 0.000 0.948 441 Q CA -0.641 55.093 55.803 -0.115 0.000 0.895 441 Q CB 1.586 30.262 28.738 -0.104 0.000 1.249 441 Q HN 0.523 nan 8.270 nan 0.000 0.458 442 I N 0.000 120.429 120.570 -0.235 0.000 2.984 442 I HA 0.000 4.170 4.170 0.000 0.000 0.288 442 I CA 0.000 61.139 61.300 -0.269 0.000 1.566 442 I CB 0.000 37.897 38.000 -0.172 0.000 1.214 442 I HN 0.000 nan 8.210 nan 0.000 0.494