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 1vg9_1_C DATA FIRST_RESID 3 DATA SEQUENCE DNLPSDFDVI VIGTGLPESI IAAACSRSGQ RVLHVDSRSY YGGNWASFSF DATA SEQUENCE SGLLSWLKEY QENNDVVTEN SMWQEQILEN EEAIPLSSKD KTIQHVEVFC DATA SEQUENCE YASQDXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXRI TYSQIIKEGR RFNIDLVSKL LYSRGLLIDL LIKSNVSRYA DATA SEQUENCE EFKNITRILA FREGTVEQVP CSRADVFNSK QLTMVEKRML MKFLTFCVEY DATA SEQUENCE EEHPDEYRAY EGTTFSEYLK TQKLTPNLQY FVLHSIAMTS ETTSCTVDGL DATA SEQUENCE KATKKFLQCL GRYGNTPFLF PLYGQGELPQ CFCRMCAVFG GIYCLRHSVQ DATA SEQUENCE CLVVDKESRK CKAVIDQFGQ RIISKHFIIE DSYLSENTCS RVQYRQISRA DATA SEQUENCE VLITDGSVLR TDADQQVSIL TVPAEEPGSF AVRVIELCSS TMTCMKGTYL DATA SEQUENCE VHLTCMSSKT AREDLERVVQ KLFTPYTEXX XXXXXXEKPR LLWALYFNMR DATA SEQUENCE DSSDISRDCY NDLPSNVYVC SGPDSGLGND NAVKQAETLF QQICPNEDFC DATA SEQUENCE PAPPNPEDIV LDG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.305 176.300 0.008 0.000 2.045 3 D CA 0.000 54.006 54.000 0.010 0.000 0.868 3 D CB 0.000 40.809 40.800 0.015 0.000 0.688 4 N N 1.252 119.961 118.700 0.016 0.000 2.491 4 N HA 0.329 5.070 4.740 0.001 0.000 0.274 4 N C -0.589 174.948 175.510 0.045 0.000 1.023 4 N CA -0.652 52.410 53.050 0.020 0.000 0.902 4 N CB 1.823 40.316 38.487 0.010 0.000 1.267 4 N HN 0.258 nan 8.380 nan 0.000 0.503 5 L N 3.542 124.811 121.223 0.075 0.000 2.601 5 L HA 0.196 4.536 4.340 0.001 0.000 0.277 5 L C -2.062 174.875 176.870 0.113 0.000 1.219 5 L CA -0.777 54.141 54.840 0.130 0.000 0.915 5 L CB -0.044 42.115 42.059 0.168 0.000 1.160 5 L HN 0.498 nan 8.230 nan 0.000 0.494 6 P HA 0.129 nan 4.420 nan 0.000 0.269 6 P C -0.146 177.158 177.300 0.006 0.000 1.215 6 P CA 0.002 63.054 63.100 -0.080 0.000 0.780 6 P CB 0.680 32.148 31.700 -0.386 0.000 0.898 7 S N -0.309 115.377 115.700 -0.025 0.000 2.605 7 S HA 0.075 4.545 4.470 0.001 0.000 0.217 7 S C 0.140 174.759 174.600 0.032 0.000 0.958 7 S CA 0.319 58.550 58.200 0.053 0.000 0.919 7 S CB -0.476 62.752 63.200 0.046 0.000 0.780 7 S HN 0.569 nan 8.310 nan 0.000 0.507 8 D N -0.439 119.882 120.400 -0.131 0.000 2.964 8 D HA 0.608 5.249 4.640 0.001 0.000 0.234 8 D C -1.214 174.846 176.300 -0.400 0.000 1.223 8 D CA -0.382 53.535 54.000 -0.138 0.000 0.889 8 D CB 1.043 41.765 40.800 -0.130 0.000 1.609 8 D HN -0.073 nan 8.370 nan 0.000 0.523 9 F N 0.990 120.908 119.950 -0.052 0.000 2.662 9 F HA 0.300 4.827 4.527 0.001 0.000 0.312 9 F C 0.750 176.491 175.800 -0.100 0.000 1.113 9 F CA -0.769 57.188 58.000 -0.072 0.000 0.951 9 F CB 1.883 40.826 39.000 -0.096 0.000 1.344 9 F HN 0.232 nan 8.300 nan 0.000 0.462 10 D N 0.114 120.601 120.400 0.145 0.000 2.144 10 D HA 0.106 4.746 4.640 0.001 0.000 0.207 10 D C -0.050 176.257 176.300 0.012 0.000 0.970 10 D CA 1.564 55.598 54.000 0.057 0.000 0.853 10 D CB 0.498 41.354 40.800 0.093 0.000 1.007 10 D HN 0.024 nan 8.370 nan 0.000 0.469 11 V N 1.418 121.339 119.914 0.011 0.000 2.656 11 V HA 0.417 4.537 4.120 0.001 0.000 0.307 11 V C -0.204 175.757 176.094 -0.222 0.000 1.051 11 V CA -0.709 61.537 62.300 -0.090 0.000 0.893 11 V CB 2.821 34.623 31.823 -0.036 0.000 0.999 11 V HN -0.058 nan 8.190 nan 0.000 0.426 12 I N 3.898 124.277 120.570 -0.319 0.000 2.436 12 I HA 0.551 4.722 4.170 0.001 0.000 0.289 12 I C -0.996 174.988 176.117 -0.222 0.000 1.010 12 I CA -0.791 60.312 61.300 -0.330 0.000 1.098 12 I CB 2.187 39.996 38.000 -0.318 0.000 1.266 12 I HN 0.291 nan 8.210 nan 0.000 0.434 13 V N 7.316 127.086 119.914 -0.239 0.000 2.448 13 V HA 0.472 4.593 4.120 0.001 0.000 0.295 13 V C -0.082 175.962 176.094 -0.082 0.000 1.025 13 V CA -0.494 61.695 62.300 -0.185 0.000 0.859 13 V CB 2.120 33.702 31.823 -0.402 0.000 0.988 13 V HN 0.474 nan 8.190 nan 0.000 0.431 14 I N 4.402 124.906 120.570 -0.110 0.000 2.328 14 I HA 0.770 4.940 4.170 0.001 0.000 0.287 14 I C 0.601 176.519 176.117 -0.332 0.000 1.012 14 I CA -0.096 61.039 61.300 -0.276 0.000 1.195 14 I CB 1.375 39.151 38.000 -0.373 0.000 1.350 14 I HN 0.895 nan 8.210 nan 0.000 0.464 15 G N 3.249 111.905 108.800 -0.241 0.000 2.697 15 G HA2 -0.070 3.891 3.960 0.001 0.000 0.684 15 G HA3 -0.070 3.891 3.960 0.001 0.000 0.684 15 G C -0.147 174.861 174.900 0.181 0.000 1.274 15 G CA -0.354 44.759 45.100 0.022 0.000 0.806 15 G HN 0.677 nan 8.290 nan 0.000 0.644 16 T N -0.277 114.369 114.554 0.154 0.000 3.269 16 T HA 0.619 4.969 4.350 0.001 0.000 0.269 16 T C 1.254 176.065 174.700 0.185 0.000 0.993 16 T CA 0.863 63.045 62.100 0.137 0.000 0.909 16 T CB 0.587 69.501 68.868 0.076 0.000 1.115 16 T HN 1.738 nan 8.240 nan 0.000 0.543 17 G N 1.044 109.953 108.800 0.182 0.000 2.651 17 G HA2 0.412 4.373 3.960 0.001 0.000 0.260 17 G HA3 0.412 4.373 3.960 0.001 0.000 0.260 17 G C 0.848 175.548 174.900 -0.333 0.000 1.216 17 G CA -0.622 44.496 45.100 0.030 0.000 0.913 17 G HN 0.288 nan 8.290 nan 0.000 0.535 18 L N 1.353 121.951 121.223 -1.043 0.000 1.990 18 L HA -0.014 4.327 4.340 0.001 0.000 0.213 18 L C 0.124 176.657 176.870 -0.562 0.000 1.072 18 L CA 2.299 56.615 54.840 -0.873 0.000 0.755 18 L CB -1.032 40.161 42.059 -1.443 0.000 0.889 18 L HN 0.381 nan 8.230 nan 0.000 0.432 19 P HA -0.184 nan 4.420 nan 0.000 0.214 19 P C 1.338 178.547 177.300 -0.152 0.000 1.163 19 P CA 1.708 64.667 63.100 -0.235 0.000 0.889 19 P CB -0.031 31.627 31.700 -0.071 0.000 0.790 20 E N -0.555 119.601 120.200 -0.074 0.000 2.097 20 E HA -0.152 4.199 4.350 0.001 0.000 0.196 20 E C 2.109 178.685 176.600 -0.040 0.000 1.000 20 E CA 1.725 58.114 56.400 -0.018 0.000 0.804 20 E CB -0.897 28.881 29.700 0.130 0.000 0.740 20 E HN 0.189 nan 8.360 nan 0.000 0.454 21 S N 0.256 115.976 115.700 0.034 0.000 2.368 21 S HA -0.077 4.393 4.470 0.001 0.000 0.224 21 S C 2.004 176.579 174.600 -0.041 0.000 1.029 21 S CA 0.839 59.117 58.200 0.131 0.000 0.988 21 S CB -0.197 63.098 63.200 0.158 0.000 0.838 21 S HN 0.199 nan 8.310 nan 0.000 0.462 22 I N 0.755 121.150 120.570 -0.293 0.000 2.252 22 I HA -0.137 4.034 4.170 0.001 0.000 0.245 22 I C 2.266 178.229 176.117 -0.257 0.000 1.102 22 I CA 0.916 61.904 61.300 -0.521 0.000 1.385 22 I CB -0.283 37.296 38.000 -0.702 0.000 1.064 22 I HN 0.246 nan 8.210 nan 0.000 0.414 23 I N 1.163 121.646 120.570 -0.145 0.000 2.439 23 I HA -0.136 4.035 4.170 0.001 0.000 0.251 23 I C 2.445 178.504 176.117 -0.097 0.000 1.139 23 I CA 1.256 62.517 61.300 -0.064 0.000 1.438 23 I CB -0.408 37.562 38.000 -0.050 0.000 1.085 23 I HN 0.096 nan 8.210 nan 0.000 0.427 24 A N 0.528 123.255 122.820 -0.156 0.000 1.898 24 A HA -0.021 4.300 4.320 0.001 0.000 0.216 24 A C 2.508 180.057 177.584 -0.059 0.000 1.181 24 A CA 1.636 53.561 52.037 -0.186 0.000 0.620 24 A CB -1.257 17.511 19.000 -0.387 0.000 0.819 24 A HN 0.499 nan 8.150 nan 0.000 0.442 25 A N -0.025 122.784 122.820 -0.018 0.000 1.877 25 A HA 0.155 4.475 4.320 0.001 0.000 0.216 25 A C 2.529 180.029 177.584 -0.141 0.000 1.186 25 A CA 2.179 54.220 52.037 0.006 0.000 0.620 25 A CB -1.102 17.976 19.000 0.130 0.000 0.822 25 A HN 1.053 nan 8.150 nan 0.000 0.443 26 A N -0.975 121.680 122.820 -0.277 0.000 1.877 26 A HA -0.192 4.129 4.320 0.001 0.000 0.216 26 A C 2.325 179.796 177.584 -0.188 0.000 1.186 26 A CA 1.765 53.492 52.037 -0.518 0.000 0.620 26 A CB -1.322 17.145 19.000 -0.887 0.000 0.822 26 A HN 0.608 nan 8.150 nan 0.000 0.443 27 C N -1.446 117.875 119.300 0.034 0.000 2.429 27 C HA -0.035 4.426 4.460 0.001 0.000 0.277 27 C C 3.299 178.340 174.990 0.086 0.000 1.262 27 C CA 1.350 60.473 59.018 0.175 0.000 1.733 27 C CB -1.088 26.702 27.740 0.083 0.000 2.010 27 C HN 0.664 nan 8.230 nan 0.000 0.483 28 S N 0.169 115.889 115.700 0.032 0.000 2.355 28 S HA -0.152 4.318 4.470 0.001 0.000 0.222 28 S C 2.111 176.724 174.600 0.021 0.000 1.031 28 S CA 1.456 59.699 58.200 0.072 0.000 0.993 28 S CB -0.309 62.964 63.200 0.122 0.000 0.859 28 S HN 0.542 nan 8.310 nan 0.000 0.453 29 R N 1.332 121.730 120.500 -0.170 0.000 2.105 29 R HA 0.039 4.379 4.340 0.001 0.000 0.239 29 R C 2.388 178.526 176.300 -0.269 0.000 1.135 29 R CA 1.992 57.773 56.100 -0.531 0.000 0.967 29 R CB -1.160 28.785 30.300 -0.591 0.000 0.861 29 R HN 0.368 nan 8.270 nan 0.000 0.442 30 S N -1.875 113.791 115.700 -0.056 0.000 2.447 30 S HA 0.045 4.515 4.470 0.001 0.000 0.233 30 S C 1.187 175.824 174.600 0.062 0.000 1.006 30 S CA 1.364 59.609 58.200 0.074 0.000 0.957 30 S CB -0.129 63.235 63.200 0.274 0.000 0.773 30 S HN 0.710 nan 8.310 nan 0.000 0.507 31 G N -0.319 108.523 108.800 0.070 0.000 2.260 31 G HA2 -0.112 3.848 3.960 0.001 0.000 0.179 31 G HA3 -0.112 3.848 3.960 0.001 0.000 0.179 31 G C -0.302 174.650 174.900 0.087 0.000 1.002 31 G CA -0.336 44.817 45.100 0.088 0.000 0.677 31 G HN 0.448 nan 8.290 nan 0.000 0.486 32 Q N 0.887 120.739 119.800 0.087 0.000 2.314 32 Q HA 0.358 4.698 4.340 0.001 0.000 0.258 32 Q C 0.456 176.519 176.000 0.105 0.000 0.954 32 Q CA -0.031 55.824 55.803 0.086 0.000 0.890 32 Q CB 0.837 29.623 28.738 0.080 0.000 1.210 32 Q HN 0.459 nan 8.270 nan 0.000 0.410 33 R N 1.127 121.696 120.500 0.116 0.000 2.288 33 R HA 0.271 4.611 4.340 0.001 0.000 0.330 33 R C -0.413 176.036 176.300 0.248 0.000 1.069 33 R CA -0.151 56.053 56.100 0.173 0.000 0.941 33 R CB 0.376 30.747 30.300 0.120 0.000 0.998 33 R HN 0.247 nan 8.270 nan 0.000 0.452 34 V N 5.061 125.086 119.914 0.185 0.000 2.513 34 V HA 0.342 4.462 4.120 0.001 0.000 0.299 34 V C -0.627 175.319 176.094 -0.246 0.000 1.035 34 V CA -0.946 61.347 62.300 -0.011 0.000 0.889 34 V CB 1.809 33.591 31.823 -0.069 0.000 0.988 34 V HN 0.469 nan 8.190 nan 0.000 0.440 35 L N 4.323 125.163 121.223 -0.638 0.000 2.325 35 L HA 0.570 4.911 4.340 0.001 0.000 0.281 35 L C -0.703 175.836 176.870 -0.551 0.000 1.004 35 L CA 0.054 54.337 54.840 -0.927 0.000 0.823 35 L CB 1.209 42.285 42.059 -1.638 0.000 1.236 35 L HN 0.775 nan 8.230 nan 0.000 0.415 36 H N 4.704 123.368 119.070 -0.675 0.000 2.589 36 H HA 0.726 5.283 4.556 0.001 0.000 0.335 36 H C -1.017 174.041 175.328 -0.451 0.000 1.019 36 H CA -0.825 54.874 56.048 -0.581 0.000 1.213 36 H CB 1.556 30.802 29.762 -0.860 0.000 1.472 36 H HN 0.631 nan 8.280 nan 0.000 0.508 37 V N 1.852 121.677 119.914 -0.148 0.000 3.074 37 V HA 0.613 4.733 4.120 0.001 0.000 0.314 37 V C -0.890 175.105 176.094 -0.164 0.000 1.117 37 V CA -0.778 61.409 62.300 -0.188 0.000 1.014 37 V CB 2.273 33.967 31.823 -0.216 0.000 1.057 37 V HN 0.803 nan 8.190 nan 0.000 0.438 38 D N 0.112 120.440 120.400 -0.120 0.000 2.609 38 D HA 0.439 5.080 4.640 0.001 0.000 0.239 38 D C 0.209 176.521 176.300 0.019 0.000 1.229 38 D CA -0.237 53.723 54.000 -0.067 0.000 0.808 38 D CB 2.741 43.467 40.800 -0.123 0.000 1.448 38 D HN 0.518 nan 8.370 nan 0.000 0.433 39 S N 0.177 115.967 115.700 0.149 0.000 2.486 39 S HA 0.103 4.574 4.470 0.001 0.000 0.220 39 S C 0.981 175.567 174.600 -0.022 0.000 1.011 39 S CA -0.050 58.212 58.200 0.103 0.000 0.921 39 S CB 0.290 63.604 63.200 0.189 0.000 0.785 39 S HN 0.303 nan 8.310 nan 0.000 0.517 40 R N 1.939 122.366 120.500 -0.122 0.000 2.747 40 R HA 0.195 4.536 4.340 0.001 0.000 0.278 40 R C 1.137 177.252 176.300 -0.308 0.000 1.153 40 R CA 0.252 56.153 56.100 -0.331 0.000 1.206 40 R CB -0.409 29.389 30.300 -0.838 0.000 1.161 40 R HN 0.332 nan 8.270 nan 0.000 0.589 41 S N -1.341 114.181 115.700 -0.296 0.000 2.575 41 S HA 0.187 4.657 4.470 0.001 0.000 0.237 41 S C -0.337 174.241 174.600 -0.037 0.000 0.975 41 S CA -0.582 57.562 58.200 -0.094 0.000 0.960 41 S CB -0.358 62.880 63.200 0.063 0.000 0.822 41 S HN 0.563 nan 8.310 nan 0.000 0.472 42 Y N -2.509 117.750 120.300 -0.069 0.000 2.638 42 Y HA 0.761 5.311 4.550 0.001 0.000 0.335 42 Y C -1.192 174.609 175.900 -0.165 0.000 1.155 42 Y CA -2.461 55.580 58.100 -0.098 0.000 1.046 42 Y CB 0.206 38.661 38.460 -0.007 0.000 1.303 42 Y HN -0.043 nan 8.280 nan 0.000 0.460 43 Y N 0.630 121.021 120.300 0.151 0.000 2.307 43 Y HA 0.533 5.083 4.550 0.001 0.000 0.324 43 Y C 1.274 177.276 175.900 0.170 0.000 1.238 43 Y CA 0.935 59.079 58.100 0.073 0.000 1.280 43 Y CB 1.564 40.020 38.460 -0.007 0.000 1.248 43 Y HN 1.046 nan 8.280 nan 0.000 0.508 44 G N -0.147 108.844 108.800 0.317 0.000 2.278 44 G HA2 -0.003 3.957 3.960 0.001 0.000 0.210 44 G HA3 -0.003 3.957 3.960 0.001 0.000 0.210 44 G C 0.799 175.938 174.900 0.399 0.000 1.000 44 G CA 0.005 45.294 45.100 0.314 0.000 0.635 44 G HN 1.594 nan 8.290 nan 0.000 0.495 45 G N 1.057 110.082 108.800 0.374 0.000 2.614 45 G HA2 -0.368 3.592 3.960 0.001 0.000 0.303 45 G HA3 -0.368 3.592 3.960 0.001 0.000 0.303 45 G C 0.617 175.777 174.900 0.433 0.000 1.270 45 G CA 0.918 46.262 45.100 0.407 0.000 0.988 45 G HN 1.187 nan 8.290 nan 0.000 0.551 46 N N 0.781 119.709 118.700 0.379 0.000 2.501 46 N HA 0.078 4.818 4.740 0.001 0.000 0.195 46 N C 0.952 176.486 175.510 0.041 0.000 1.213 46 N CA 0.863 54.034 53.050 0.201 0.000 0.864 46 N CB -0.192 38.353 38.487 0.096 0.000 0.999 46 N HN 0.548 nan 8.380 nan 0.000 0.454 47 W N 0.198 121.572 121.300 0.124 0.000 3.008 47 W HA 0.491 5.151 4.660 0.001 0.000 0.355 47 W C 0.835 177.362 176.519 0.014 0.000 1.095 47 W CA -0.614 56.778 57.345 0.077 0.000 1.738 47 W CB -0.182 29.332 29.460 0.090 0.000 1.091 47 W HN -0.127 nan 8.180 nan 0.000 0.574 48 A N 1.135 124.056 122.820 0.167 0.000 2.327 48 A HA 0.536 4.857 4.320 0.001 0.000 0.255 48 A C 0.586 177.971 177.584 -0.333 0.000 1.099 48 A CA 0.293 52.263 52.037 -0.112 0.000 0.801 48 A CB 0.146 19.000 19.000 -0.244 0.000 1.062 48 A HN 0.114 nan 8.150 nan 0.000 0.496 49 S N -0.752 114.638 115.700 -0.517 0.000 2.568 49 S HA 0.862 5.332 4.470 0.001 0.000 0.293 49 S C -0.887 173.284 174.600 -0.715 0.000 1.089 49 S CA -0.587 57.379 58.200 -0.389 0.000 0.945 49 S CB 0.976 64.111 63.200 -0.108 0.000 1.077 49 S HN 0.501 nan 8.310 nan 0.000 0.485 50 F N 0.902 120.762 119.950 -0.150 0.000 2.611 50 F HA 0.692 5.219 4.527 0.001 0.000 0.324 50 F C 0.938 176.708 175.800 -0.051 0.000 1.061 50 F CA -0.745 57.156 58.000 -0.165 0.000 0.954 50 F CB 1.924 40.770 39.000 -0.257 0.000 1.301 50 F HN 0.849 nan 8.300 nan 0.000 0.482 51 S N 0.283 116.082 115.700 0.164 0.000 2.661 51 S HA 0.228 4.698 4.470 0.001 0.000 0.265 51 S C 0.717 175.387 174.600 0.116 0.000 1.225 51 S CA -0.354 57.938 58.200 0.155 0.000 0.986 51 S CB 0.400 63.669 63.200 0.116 0.000 1.008 51 S HN 0.597 nan 8.310 nan 0.000 0.565 52 F N 1.762 121.687 119.950 -0.042 0.000 2.113 52 F HA -0.065 4.463 4.527 0.001 0.000 0.297 52 F C 2.840 178.529 175.800 -0.184 0.000 1.103 52 F CA 2.114 59.965 58.000 -0.249 0.000 1.248 52 F CB -0.818 37.906 39.000 -0.461 0.000 0.999 52 F HN 0.753 nan 8.300 nan 0.000 0.475 53 S N -0.310 115.386 115.700 -0.006 0.000 2.382 53 S HA -0.119 4.352 4.470 0.001 0.000 0.228 53 S C 2.387 176.930 174.600 -0.094 0.000 1.027 53 S CA 1.079 59.248 58.200 -0.051 0.000 0.991 53 S CB -1.662 61.551 63.200 0.022 0.000 0.823 53 S HN 0.434 nan 8.310 nan 0.000 0.469 54 G N 1.573 110.353 108.800 -0.033 0.000 2.422 54 G HA2 -0.077 3.883 3.960 0.001 0.000 0.218 54 G HA3 -0.077 3.883 3.960 0.001 0.000 0.218 54 G C 1.363 176.159 174.900 -0.173 0.000 1.146 54 G CA 0.923 46.030 45.100 0.012 0.000 0.769 54 G HN 0.467 nan 8.290 nan 0.000 0.547 55 L N 0.586 121.649 121.223 -0.267 0.000 2.027 55 L HA 0.138 4.479 4.340 0.001 0.000 0.206 55 L C 2.735 179.439 176.870 -0.277 0.000 1.074 55 L CA 1.247 55.835 54.840 -0.420 0.000 0.745 55 L CB -0.490 41.338 42.059 -0.386 0.000 0.898 55 L HN 0.194 nan 8.230 nan 0.000 0.433 56 L N -1.073 119.947 121.223 -0.339 0.000 2.013 56 L HA -0.261 4.080 4.340 0.001 0.000 0.212 56 L C 2.718 179.506 176.870 -0.136 0.000 1.073 56 L CA 1.765 56.479 54.840 -0.211 0.000 0.753 56 L CB -1.104 40.834 42.059 -0.203 0.000 0.890 56 L HN 0.421 nan 8.230 nan 0.000 0.432 57 S N -0.763 114.861 115.700 -0.126 0.000 2.399 57 S HA -0.249 4.222 4.470 0.001 0.000 0.231 57 S C 1.728 176.263 174.600 -0.109 0.000 1.022 57 S CA 1.184 59.331 58.200 -0.088 0.000 0.983 57 S CB -0.418 62.761 63.200 -0.035 0.000 0.803 57 S HN 0.555 nan 8.310 nan 0.000 0.480 58 W N 1.736 122.810 121.300 -0.376 0.000 2.388 58 W HA 0.082 4.743 4.660 0.001 0.000 0.294 58 W C 1.671 178.043 176.519 -0.245 0.000 1.212 58 W CA 0.979 58.071 57.345 -0.423 0.000 1.271 58 W CB -0.439 28.419 29.460 -1.004 0.000 1.126 58 W HN 0.284 nan 8.180 nan 0.000 0.535 59 L N 0.900 121.970 121.223 -0.256 0.000 2.042 59 L HA -0.255 4.085 4.340 0.001 0.000 0.210 59 L C 2.600 179.276 176.870 -0.324 0.000 1.076 59 L CA 1.650 56.298 54.840 -0.319 0.000 0.749 59 L CB -0.977 41.014 42.059 -0.115 0.000 0.893 59 L HN -0.084 nan 8.230 nan 0.000 0.432 60 K N 0.399 120.643 120.400 -0.260 0.000 1.986 60 K HA -0.325 3.996 4.320 0.001 0.000 0.230 60 K C 1.935 178.355 176.600 -0.300 0.000 1.048 60 K CA 2.513 58.662 56.287 -0.231 0.000 1.008 60 K CB -0.552 31.837 32.500 -0.185 0.000 0.737 60 K HN 0.460 nan 8.250 nan 0.000 0.447 61 E N 0.371 120.317 120.200 -0.424 0.000 2.233 61 E HA -0.246 4.104 4.350 0.001 0.000 0.199 61 E C 1.275 177.541 176.600 -0.556 0.000 1.004 61 E CA 1.607 57.695 56.400 -0.521 0.000 0.819 61 E CB -0.324 28.963 29.700 -0.689 0.000 0.738 61 E HN 0.578 nan 8.360 nan 0.000 0.478 62 Y N 0.234 120.307 120.300 -0.379 0.000 2.461 62 Y HA 0.170 4.720 4.550 0.001 0.000 0.277 62 Y C 1.705 177.447 175.900 -0.264 0.000 1.182 62 Y CA 0.000 57.886 58.100 -0.356 0.000 1.276 62 Y CB 0.597 38.737 38.460 -0.532 0.000 1.087 62 Y HN 0.098 nan 8.280 nan 0.000 0.519 63 Q N -0.830 118.897 119.800 -0.122 0.000 2.445 63 Q HA 0.138 4.479 4.340 0.001 0.000 0.257 63 Q C -0.093 175.849 176.000 -0.096 0.000 0.806 63 Q CA 0.195 55.939 55.803 -0.099 0.000 0.987 63 Q CB 1.260 29.931 28.738 -0.111 0.000 1.248 63 Q HN 0.102 nan 8.270 nan 0.000 0.542 64 E N 0.716 120.844 120.200 -0.121 0.000 2.759 64 E HA 0.314 4.664 4.350 0.001 0.000 0.318 64 E C -1.037 175.496 176.600 -0.112 0.000 1.093 64 E CA 0.039 56.378 56.400 -0.102 0.000 0.762 64 E CB 0.836 30.484 29.700 -0.087 0.000 1.543 64 E HN 0.154 nan 8.360 nan 0.000 0.381 65 N N 0.803 119.437 118.700 -0.109 0.000 2.460 65 N HA 0.169 4.910 4.740 0.001 0.000 0.176 65 N C -1.181 174.280 175.510 -0.082 0.000 1.837 65 N CA -0.256 52.730 53.050 -0.106 0.000 1.392 65 N CB 0.062 38.462 38.487 -0.145 0.000 1.004 65 N HN 0.178 nan 8.380 nan 0.000 0.714 66 N N 1.648 120.297 118.700 -0.085 0.000 2.372 66 N HA -0.122 4.618 4.740 0.001 0.000 0.282 66 N C -2.037 173.444 175.510 -0.050 0.000 1.425 66 N CA 0.478 53.491 53.050 -0.061 0.000 0.663 66 N CB -1.000 37.457 38.487 -0.050 0.000 0.903 66 N HN 0.397 nan 8.380 nan 0.000 0.495 67 D N 0.759 121.131 120.400 -0.046 0.000 2.373 67 D HA 0.385 5.026 4.640 0.001 0.000 0.227 67 D C 1.054 177.340 176.300 -0.025 0.000 1.091 67 D CA -0.428 53.550 54.000 -0.036 0.000 0.840 67 D CB 1.095 41.871 40.800 -0.039 0.000 1.060 67 D HN 0.216 nan 8.370 nan 0.000 0.502 68 V N 1.545 121.447 119.914 -0.020 0.000 3.514 68 V HA 0.021 4.142 4.120 0.001 0.000 0.301 68 V C 0.878 176.965 176.094 -0.010 0.000 1.346 68 V CA -0.091 62.201 62.300 -0.013 0.000 1.156 68 V CB -0.251 31.565 31.823 -0.012 0.000 1.029 68 V HN 0.505 nan 8.190 nan 0.000 0.428 69 V N -2.524 117.382 119.914 -0.013 0.000 2.699 69 V HA 0.534 4.655 4.120 0.001 0.000 0.311 69 V C -0.141 175.948 176.094 -0.008 0.000 1.160 69 V CA -0.023 62.271 62.300 -0.010 0.000 1.313 69 V CB 0.025 31.841 31.823 -0.012 0.000 1.553 69 V HN 0.249 nan 8.190 nan 0.000 0.630 70 T N 2.541 117.092 114.554 -0.004 0.000 2.840 70 T HA 0.614 4.964 4.350 0.001 0.000 0.287 70 T C -0.498 174.209 174.700 0.012 0.000 0.991 70 T CA -0.202 61.898 62.100 0.000 0.000 0.964 70 T CB 1.560 70.425 68.868 -0.004 0.000 0.954 70 T HN 0.899 nan 8.240 nan 0.000 0.438 71 E N 2.232 122.440 120.200 0.015 0.000 2.914 71 E HA 0.265 4.615 4.350 0.001 0.000 0.246 71 E C -0.786 175.836 176.600 0.036 0.000 1.146 71 E CA -0.976 55.439 56.400 0.024 0.000 0.803 71 E CB 0.179 29.882 29.700 0.006 0.000 1.409 71 E HN 0.251 nan 8.360 nan 0.000 0.392 72 N N 2.226 120.969 118.700 0.073 0.000 2.416 72 N HA 0.049 4.789 4.740 0.001 0.000 0.271 72 N C -0.481 175.112 175.510 0.138 0.000 1.245 72 N CA 0.256 53.370 53.050 0.107 0.000 0.940 72 N CB 1.107 39.678 38.487 0.141 0.000 1.175 72 N HN 0.368 nan 8.380 nan 0.000 0.483 73 S N 1.605 117.339 115.700 0.058 0.000 2.718 73 S HA 0.461 4.931 4.470 0.001 0.000 0.292 73 S C 1.211 175.837 174.600 0.043 0.000 1.125 73 S CA -0.537 57.648 58.200 -0.025 0.000 1.013 73 S CB 1.106 64.276 63.200 -0.049 0.000 1.192 73 S HN 0.599 nan 8.310 nan 0.000 0.535 74 M N -0.381 119.208 119.600 -0.017 0.000 3.029 74 M HA -0.110 4.371 4.480 0.001 0.000 0.217 74 M C 0.062 176.451 176.300 0.148 0.000 0.568 74 M CA 0.742 56.077 55.300 0.058 0.000 0.828 74 M CB -1.625 31.031 32.600 0.093 0.000 2.950 74 M HN 0.991 nan 8.290 nan 0.000 0.309 75 W N -1.253 120.048 121.300 0.001 0.000 3.520 75 W HA 0.221 4.882 4.660 0.000 0.000 0.223 75 W C 1.162 177.684 176.519 0.005 0.000 1.110 75 W CA 0.613 57.961 57.345 0.005 0.000 1.552 75 W CB -0.783 28.677 29.460 -0.001 0.000 0.775 75 W HN 0.123 nan 8.180 nan 0.000 0.794 76 Q N 1.921 121.274 119.800 -0.746 0.000 2.197 76 Q HA -0.240 4.101 4.340 0.001 0.000 0.207 76 Q C 1.757 177.643 176.000 -0.191 0.000 0.984 76 Q CA 2.645 58.079 55.803 -0.615 0.000 0.869 76 Q CB -0.482 27.799 28.738 -0.763 0.000 0.906 76 Q HN 0.304 nan 8.270 nan 0.000 0.426 77 E N -0.311 119.805 120.200 -0.141 0.000 2.418 77 E HA -0.096 4.254 4.350 0.001 0.000 0.197 77 E C 0.859 177.466 176.600 0.012 0.000 1.026 77 E CA 0.551 56.918 56.400 -0.055 0.000 0.862 77 E CB 0.252 29.922 29.700 -0.049 0.000 0.799 77 E HN 0.255 nan 8.360 nan 0.000 0.518 78 Q N -0.156 119.682 119.800 0.064 0.000 2.280 78 Q HA 0.110 4.451 4.340 0.001 0.000 0.201 78 Q C -0.117 175.947 176.000 0.105 0.000 0.890 78 Q CA -0.080 55.781 55.803 0.097 0.000 0.947 78 Q CB 0.710 29.531 28.738 0.138 0.000 1.081 78 Q HN 0.230 nan 8.270 nan 0.000 0.502 79 I N 2.138 122.769 120.570 0.102 0.000 2.416 79 I HA 0.123 4.293 4.170 0.001 0.000 0.288 79 I C 0.796 176.948 176.117 0.058 0.000 1.051 79 I CA -0.121 61.238 61.300 0.099 0.000 1.375 79 I CB 0.108 38.174 38.000 0.110 0.000 1.407 79 I HN -0.022 nan 8.210 nan 0.000 0.516 80 L N 4.667 125.920 121.223 0.051 0.000 2.657 80 L HA 0.358 4.698 4.340 0.001 0.000 0.240 80 L C 0.831 177.718 176.870 0.028 0.000 1.151 80 L CA -1.080 53.782 54.840 0.036 0.000 0.831 80 L CB 0.292 42.371 42.059 0.035 0.000 1.539 80 L HN 0.433 nan 8.230 nan 0.000 0.511 81 E N 1.095 121.307 120.200 0.022 0.000 2.415 81 E HA -0.041 4.309 4.350 0.001 0.000 0.262 81 E C -0.246 176.364 176.600 0.017 0.000 1.038 81 E CA 0.156 56.566 56.400 0.017 0.000 0.921 81 E CB 0.081 29.789 29.700 0.013 0.000 0.950 81 E HN 0.448 nan 8.360 nan 0.000 0.438 82 N N 2.106 120.815 118.700 0.014 0.000 2.725 82 N HA -0.211 4.529 4.740 0.001 0.000 0.251 82 N C -0.839 174.678 175.510 0.012 0.000 1.031 82 N CA 1.156 54.213 53.050 0.012 0.000 0.720 82 N CB -0.496 37.996 38.487 0.009 0.000 0.930 82 N HN 0.507 nan 8.380 nan 0.000 0.543 83 E N 0.104 120.315 120.200 0.018 0.000 2.408 83 E HA 0.471 4.821 4.350 0.001 0.000 0.275 83 E C -0.391 176.227 176.600 0.029 0.000 0.935 83 E CA -0.808 55.604 56.400 0.019 0.000 0.775 83 E CB 2.291 32.008 29.700 0.028 0.000 1.277 83 E HN 0.361 nan 8.360 nan 0.000 0.455 84 E N 0.028 120.243 120.200 0.026 0.000 2.413 84 E HA 0.759 5.110 4.350 0.001 0.000 0.277 84 E C -1.615 175.009 176.600 0.039 0.000 0.958 84 E CA -1.149 55.278 56.400 0.044 0.000 0.779 84 E CB 1.819 31.536 29.700 0.028 0.000 1.278 84 E HN 0.415 nan 8.360 nan 0.000 0.456 85 A N 1.905 124.773 122.820 0.081 0.000 2.337 85 A HA 0.693 5.014 4.320 0.001 0.000 0.331 85 A C -0.609 176.954 177.584 -0.035 0.000 1.137 85 A CA -0.933 51.117 52.037 0.022 0.000 0.807 85 A CB 0.753 19.823 19.000 0.117 0.000 1.250 85 A HN 0.583 nan 8.150 nan 0.000 0.468 86 I N 2.562 123.057 120.570 -0.126 0.000 2.428 86 I HA 0.254 4.425 4.170 0.001 0.000 0.279 86 I C -2.463 173.532 176.117 -0.203 0.000 1.040 86 I CA -1.908 59.320 61.300 -0.120 0.000 1.171 86 I CB 1.643 39.579 38.000 -0.107 0.000 1.312 86 I HN 0.365 nan 8.210 nan 0.000 0.470 87 P HA 0.137 nan 4.420 nan 0.000 0.269 87 P C -0.314 176.886 177.300 -0.166 0.000 1.209 87 P CA 0.105 63.025 63.100 -0.301 0.000 0.776 87 P CB 0.742 32.345 31.700 -0.160 0.000 0.876 88 L N 0.732 121.853 121.223 -0.171 0.000 2.440 88 L HA 0.379 4.719 4.340 0.001 0.000 0.262 88 L C 1.004 177.863 176.870 -0.018 0.000 1.072 88 L CA -0.745 54.059 54.840 -0.059 0.000 0.798 88 L CB 0.850 42.890 42.059 -0.031 0.000 1.307 88 L HN 0.330 nan 8.230 nan 0.000 0.475 89 S N -0.648 115.072 115.700 0.033 0.000 2.548 89 S HA 0.090 4.561 4.470 0.001 0.000 0.277 89 S C 0.792 175.397 174.600 0.007 0.000 1.315 89 S CA -0.190 58.022 58.200 0.019 0.000 1.050 89 S CB 0.859 64.066 63.200 0.012 0.000 0.918 89 S HN 0.678 nan 8.310 nan 0.000 0.497 90 S N 3.394 119.089 115.700 -0.007 0.000 2.523 90 S HA 0.328 4.798 4.470 0.001 0.000 0.217 90 S C 0.237 174.815 174.600 -0.037 0.000 0.996 90 S CA -0.341 57.851 58.200 -0.014 0.000 0.921 90 S CB -0.041 63.156 63.200 -0.005 0.000 0.829 90 S HN 0.676 nan 8.310 nan 0.000 0.495 91 K N 1.466 121.838 120.400 -0.047 0.000 2.482 91 K HA 0.236 4.556 4.320 0.001 0.000 0.251 91 K C -1.971 174.587 176.600 -0.070 0.000 0.936 91 K CA -0.515 55.734 56.287 -0.064 0.000 0.791 91 K CB 1.628 34.097 32.500 -0.052 0.000 1.213 91 K HN 0.132 nan 8.250 nan 0.000 0.428 92 D N 3.306 123.659 120.400 -0.079 0.000 2.304 92 D HA 0.113 4.754 4.640 0.001 0.000 0.250 92 D C -0.640 175.694 176.300 0.057 0.000 1.107 92 D CA 0.224 54.201 54.000 -0.038 0.000 0.885 92 D CB 0.964 41.765 40.800 0.001 0.000 1.192 92 D HN 0.515 nan 8.370 nan 0.000 0.436 93 K N 2.129 122.550 120.400 0.035 0.000 3.012 93 K HA 0.076 4.397 4.320 0.001 0.000 0.207 93 K C 0.827 177.409 176.600 -0.030 0.000 1.130 93 K CA -0.077 56.234 56.287 0.039 0.000 1.021 93 K CB 0.790 33.292 32.500 0.004 0.000 0.736 93 K HN 0.429 nan 8.250 nan 0.000 0.448 94 T N -2.009 112.520 114.554 -0.042 0.000 3.107 94 T HA 0.206 4.556 4.350 0.001 0.000 0.249 94 T C 0.705 175.306 174.700 -0.166 0.000 1.096 94 T CA 0.039 62.075 62.100 -0.107 0.000 1.012 94 T CB 0.105 68.939 68.868 -0.057 0.000 0.977 94 T HN -0.081 nan 8.240 nan 0.000 0.527 95 I N 1.733 122.082 120.570 -0.368 0.000 2.433 95 I HA 0.554 4.725 4.170 0.001 0.000 0.292 95 I C -0.281 175.628 176.117 -0.345 0.000 1.001 95 I CA -0.736 60.256 61.300 -0.514 0.000 1.119 95 I CB 1.664 38.764 38.000 -1.499 0.000 1.289 95 I HN 0.300 nan 8.210 nan 0.000 0.438 96 Q N 4.073 123.767 119.800 -0.177 0.000 2.511 96 Q HA 0.384 4.725 4.340 0.001 0.000 0.289 96 Q C -0.985 174.942 176.000 -0.121 0.000 1.021 96 Q CA -0.844 54.801 55.803 -0.264 0.000 0.785 96 Q CB 2.281 30.741 28.738 -0.464 0.000 1.472 96 Q HN 0.584 nan 8.270 nan 0.000 0.411 97 H N -1.563 117.528 119.070 0.035 0.000 2.756 97 H HA -0.124 4.433 4.556 0.001 0.000 0.315 97 H C -0.704 174.678 175.328 0.090 0.000 1.210 97 H CA 0.319 56.398 56.048 0.051 0.000 1.150 97 H CB -2.194 27.602 29.762 0.056 0.000 1.463 97 H HN 0.211 nan 8.280 nan 0.000 0.427 98 V N 0.848 120.833 119.914 0.118 0.000 2.521 98 V HA 0.131 4.252 4.120 0.001 0.000 0.286 98 V C 0.903 177.023 176.094 0.043 0.000 1.034 98 V CA 0.500 62.862 62.300 0.103 0.000 1.045 98 V CB 1.521 33.332 31.823 -0.020 0.000 0.974 98 V HN 0.337 nan 8.190 nan 0.000 0.480 99 E N 3.340 123.575 120.200 0.059 0.000 2.246 99 E HA 0.652 5.002 4.350 0.001 0.000 0.266 99 E C -1.464 174.918 176.600 -0.364 0.000 0.880 99 E CA -0.287 56.023 56.400 -0.150 0.000 0.762 99 E CB 2.134 31.862 29.700 0.046 0.000 1.180 99 E HN 0.436 nan 8.360 nan 0.000 0.416 100 V N 4.712 124.167 119.914 -0.765 0.000 2.531 100 V HA 0.568 4.689 4.120 0.001 0.000 0.301 100 V C -1.103 174.278 176.094 -1.188 0.000 1.034 100 V CA -0.713 61.094 62.300 -0.822 0.000 0.865 100 V CB 1.018 32.569 31.823 -0.453 0.000 0.995 100 V HN 0.553 nan 8.190 nan 0.000 0.424 101 F N 3.031 122.645 119.950 -0.561 0.000 2.518 101 F HA 0.525 5.052 4.527 0.001 0.000 0.323 101 F C -0.000 175.297 175.800 -0.837 0.000 1.129 101 F CA -0.538 57.078 58.000 -0.639 0.000 0.920 101 F CB 1.685 40.276 39.000 -0.682 0.000 1.160 101 F HN 0.482 nan 8.300 nan 0.000 0.440 102 C N 4.791 123.823 119.300 -0.446 0.000 2.258 102 C HA 0.438 4.898 4.460 0.001 0.000 0.321 102 C C 0.726 175.603 174.990 -0.187 0.000 1.168 102 C CA -0.521 58.365 59.018 -0.220 0.000 1.531 102 C CB -1.347 26.300 27.740 -0.156 0.000 2.095 102 C HN 0.908 nan 8.230 nan 0.000 0.449 103 Y N 3.340 123.736 120.300 0.160 0.000 2.448 103 Y HA 0.269 4.819 4.550 0.001 0.000 0.289 103 Y C 1.899 177.932 175.900 0.221 0.000 1.114 103 Y CA 0.837 59.050 58.100 0.188 0.000 1.235 103 Y CB -0.831 37.755 38.460 0.211 0.000 1.045 103 Y HN 0.761 nan 8.280 nan 0.000 0.554 104 A N 0.287 123.248 122.820 0.234 0.000 2.507 104 A HA 0.160 4.481 4.320 0.001 0.000 0.235 104 A C 0.786 178.391 177.584 0.035 0.000 1.070 104 A CA -0.054 51.944 52.037 -0.065 0.000 0.768 104 A CB -0.105 18.846 19.000 -0.082 0.000 1.011 104 A HN 0.196 nan 8.150 nan 0.000 0.502 105 S N -0.191 115.489 115.700 -0.035 0.000 2.546 105 S HA 0.060 4.531 4.470 0.001 0.000 0.290 105 S C 0.740 175.389 174.600 0.082 0.000 1.290 105 S CA -0.002 58.259 58.200 0.103 0.000 1.069 105 S CB 0.197 63.475 63.200 0.130 0.000 0.846 105 S HN 0.660 nan 8.310 nan 0.000 0.495 106 Q N 3.183 123.033 119.800 0.084 0.000 2.600 106 Q HA 0.208 4.548 4.340 0.001 0.000 0.276 106 Q C -0.765 175.294 176.000 0.098 0.000 1.006 106 Q CA 0.482 56.338 55.803 0.088 0.000 0.942 106 Q CB -0.301 28.458 28.738 0.034 0.000 1.383 106 Q HN 0.649 nan 8.270 nan 0.000 0.414 212 I N 3.431 123.979 120.570 -0.037 0.000 2.378 212 I HA 0.620 4.790 4.170 0.001 0.000 0.291 212 I C 1.009 177.037 176.117 -0.149 0.000 0.992 212 I CA -0.712 60.545 61.300 -0.071 0.000 1.154 212 I CB 1.638 39.612 38.000 -0.044 0.000 1.315 212 I HN 0.900 nan 8.210 nan 0.000 0.448 213 T N 2.019 116.516 114.554 -0.096 0.000 2.952 213 T HA 0.318 4.668 4.350 0.001 0.000 0.286 213 T C 1.065 175.739 174.700 -0.043 0.000 1.024 213 T CA -0.429 61.627 62.100 -0.074 0.000 1.029 213 T CB 1.399 70.255 68.868 -0.021 0.000 1.094 213 T HN 0.523 nan 8.240 nan 0.000 0.515 214 Y N 1.205 121.436 120.300 -0.114 0.000 2.256 214 Y HA -0.128 4.423 4.550 0.001 0.000 0.288 214 Y C 2.736 178.553 175.900 -0.139 0.000 1.155 214 Y CA 1.868 59.892 58.100 -0.126 0.000 1.203 214 Y CB -0.342 38.092 38.460 -0.042 0.000 0.980 214 Y HN 0.716 nan 8.280 nan 0.000 0.530 215 S N 0.037 115.706 115.700 -0.051 0.000 2.368 215 S HA -0.240 4.230 4.470 0.001 0.000 0.225 215 S C 1.756 176.251 174.600 -0.175 0.000 1.030 215 S CA 1.555 59.688 58.200 -0.111 0.000 0.999 215 S CB -0.269 62.920 63.200 -0.018 0.000 0.844 215 S HN 0.590 nan 8.310 nan 0.000 0.459 216 Q N 0.217 119.932 119.800 -0.142 0.000 2.170 216 Q HA -0.003 4.338 4.340 0.001 0.000 0.203 216 Q C 2.041 177.924 176.000 -0.196 0.000 0.976 216 Q CA 1.052 56.777 55.803 -0.130 0.000 0.858 216 Q CB -0.255 28.432 28.738 -0.085 0.000 0.907 216 Q HN 0.530 nan 8.270 nan 0.000 0.433 217 I N 0.213 120.578 120.570 -0.342 0.000 2.233 217 I HA -0.252 3.918 4.170 0.001 0.000 0.243 217 I C 2.017 177.748 176.117 -0.643 0.000 1.093 217 I CA 0.644 61.620 61.300 -0.539 0.000 1.380 217 I CB -0.170 37.279 38.000 -0.918 0.000 1.067 217 I HN 0.221 nan 8.210 nan 0.000 0.413 218 I N 0.892 121.042 120.570 -0.700 0.000 2.127 218 I HA -0.315 3.855 4.170 0.001 0.000 0.241 218 I C 2.543 178.529 176.117 -0.218 0.000 1.075 218 I CA 1.571 62.594 61.300 -0.461 0.000 1.334 218 I CB -1.291 36.477 38.000 -0.387 0.000 1.040 218 I HN 0.299 nan 8.210 nan 0.000 0.405 219 K N 1.009 121.301 120.400 -0.180 0.000 2.074 219 K HA -0.204 4.116 4.320 0.001 0.000 0.209 219 K C 1.337 177.899 176.600 -0.063 0.000 1.048 219 K CA 1.431 57.661 56.287 -0.095 0.000 0.926 219 K CB 0.057 32.509 32.500 -0.081 0.000 0.713 219 K HN 0.350 nan 8.250 nan 0.000 0.444 220 E N -0.570 119.591 120.200 -0.066 0.000 2.444 220 E HA 0.030 4.380 4.350 0.001 0.000 0.191 220 E C 1.545 178.195 176.600 0.083 0.000 1.041 220 E CA 0.201 56.598 56.400 -0.005 0.000 0.883 220 E CB 0.399 30.096 29.700 -0.006 0.000 1.024 220 E HN 0.452 nan 8.360 nan 0.000 0.470 221 G N 2.269 111.094 108.800 0.042 0.000 2.596 221 G HA2 -0.327 3.634 3.960 0.001 0.000 0.223 221 G HA3 -0.327 3.634 3.960 0.001 0.000 0.223 221 G C 1.618 176.654 174.900 0.227 0.000 1.120 221 G CA 0.510 45.696 45.100 0.143 0.000 0.752 221 G HN 0.154 nan 8.290 nan 0.000 0.596 222 R N -0.080 120.495 120.500 0.125 0.000 2.237 222 R HA 0.071 4.411 4.340 0.001 0.000 0.219 222 R C 2.245 178.601 176.300 0.093 0.000 1.080 222 R CA 0.270 56.431 56.100 0.101 0.000 0.995 222 R CB -0.294 30.037 30.300 0.052 0.000 0.875 222 R HN 0.252 nan 8.270 nan 0.000 0.462 223 R N -0.372 120.164 120.500 0.061 0.000 2.299 223 R HA 0.125 4.466 4.340 0.001 0.000 0.197 223 R C 0.114 176.322 176.300 -0.153 0.000 0.971 223 R CA 0.147 56.203 56.100 -0.073 0.000 1.030 223 R CB -0.139 30.040 30.300 -0.202 0.000 0.932 223 R HN 0.052 nan 8.270 nan 0.000 0.477 224 F N 0.859 120.821 119.950 0.021 0.000 2.399 224 F HA 0.327 4.854 4.527 0.001 0.000 0.334 224 F C 0.667 176.515 175.800 0.080 0.000 1.097 224 F CA -0.495 57.533 58.000 0.046 0.000 1.076 224 F CB 1.072 40.109 39.000 0.061 0.000 1.162 224 F HN -0.211 nan 8.300 nan 0.000 0.495 225 N N 3.860 122.729 118.700 0.281 0.000 2.675 225 N HA 0.253 4.994 4.740 0.001 0.000 0.254 225 N C -1.388 174.270 175.510 0.247 0.000 1.224 225 N CA -0.248 52.930 53.050 0.214 0.000 0.777 225 N CB 1.384 39.983 38.487 0.187 0.000 1.256 225 N HN 0.362 nan 8.380 nan 0.000 0.531 226 I N 1.290 122.012 120.570 0.252 0.000 2.337 226 I HA 0.083 4.254 4.170 0.001 0.000 0.291 226 I C 0.562 176.826 176.117 0.245 0.000 1.046 226 I CA -0.124 61.350 61.300 0.290 0.000 1.324 226 I CB 0.469 38.607 38.000 0.231 0.000 1.409 226 I HN 0.106 nan 8.210 nan 0.000 0.494 227 D N 6.422 126.999 120.400 0.294 0.000 2.304 227 D HA 0.181 4.822 4.640 0.001 0.000 0.250 227 D C 1.154 177.556 176.300 0.170 0.000 1.107 227 D CA -0.177 53.908 54.000 0.143 0.000 0.885 227 D CB 1.881 42.700 40.800 0.033 0.000 1.192 227 D HN 0.439 nan 8.370 nan 0.000 0.436 228 L N 1.199 122.466 121.223 0.073 0.000 2.179 228 L HA -0.006 4.335 4.340 0.001 0.000 0.208 228 L C 0.750 177.691 176.870 0.118 0.000 1.096 228 L CA 0.730 55.639 54.840 0.115 0.000 0.779 228 L CB 0.144 42.179 42.059 -0.040 0.000 0.922 228 L HN 0.111 nan 8.230 nan 0.000 0.443 229 V N -0.196 119.714 119.914 -0.007 0.000 2.398 229 V HA 0.174 4.294 4.120 0.001 0.000 0.286 229 V C 0.106 176.149 176.094 -0.084 0.000 1.026 229 V CA -0.313 61.930 62.300 -0.094 0.000 0.868 229 V CB 1.592 33.293 31.823 -0.203 0.000 0.982 229 V HN 0.114 nan 8.190 nan 0.000 0.443 230 S N 6.247 121.886 115.700 -0.101 0.000 2.532 230 S HA 0.618 5.088 4.470 0.001 0.000 0.318 230 S C -0.505 174.074 174.600 -0.035 0.000 1.083 230 S CA -0.605 57.515 58.200 -0.134 0.000 1.131 230 S CB -0.056 63.062 63.200 -0.137 0.000 0.973 230 S HN 0.763 nan 8.310 nan 0.000 0.468 231 K N 3.127 123.551 120.400 0.039 0.000 2.466 231 K HA 0.658 4.978 4.320 0.001 0.000 0.260 231 K C -1.273 175.395 176.600 0.112 0.000 1.011 231 K CA -0.874 55.451 56.287 0.063 0.000 0.871 231 K CB 1.728 34.297 32.500 0.115 0.000 1.404 231 K HN 0.450 nan 8.250 nan 0.000 0.450 232 L N 1.309 122.553 121.223 0.036 0.000 2.333 232 L HA 0.491 4.831 4.340 0.001 0.000 0.263 232 L C -1.147 175.777 176.870 0.091 0.000 1.014 232 L CA -1.255 53.601 54.840 0.026 0.000 0.820 232 L CB 1.541 43.400 42.059 -0.333 0.000 1.352 232 L HN 0.298 nan 8.230 nan 0.000 0.421 233 L N 1.887 123.199 121.223 0.148 0.000 2.280 233 L HA 0.384 4.724 4.340 0.001 0.000 0.287 233 L C -0.636 176.371 176.870 0.229 0.000 1.023 233 L CA -0.318 54.625 54.840 0.172 0.000 0.819 233 L CB 1.143 43.244 42.059 0.070 0.000 1.212 233 L HN 0.467 nan 8.230 nan 0.000 0.420 234 Y N 1.337 121.757 120.300 0.200 0.000 2.411 234 Y HA -0.093 4.457 4.550 0.001 0.000 0.333 234 Y C 1.906 177.836 175.900 0.051 0.000 1.186 234 Y CA 0.381 58.571 58.100 0.150 0.000 1.381 234 Y CB 1.119 39.641 38.460 0.102 0.000 1.273 234 Y HN 0.734 nan 8.280 nan 0.000 0.546 235 S N 2.275 118.073 115.700 0.162 0.000 2.469 235 S HA -0.050 4.420 4.470 0.001 0.000 0.238 235 S C 0.384 175.087 174.600 0.172 0.000 0.998 235 S CA 0.694 59.022 58.200 0.214 0.000 0.957 235 S CB -0.127 63.194 63.200 0.201 0.000 0.764 235 S HN 0.644 nan 8.310 nan 0.000 0.514 236 R N 0.114 120.686 120.500 0.119 0.000 2.538 236 R HA 0.678 5.019 4.340 0.001 0.000 0.292 236 R C -0.215 176.112 176.300 0.045 0.000 1.008 236 R CA -0.056 56.078 56.100 0.057 0.000 0.896 236 R CB 2.126 32.428 30.300 0.003 0.000 1.187 236 R HN 0.324 nan 8.270 nan 0.000 0.440 237 G N 0.946 109.763 108.800 0.028 0.000 2.316 237 G HA2 0.111 4.071 3.960 0.001 0.000 0.296 237 G HA3 0.111 4.071 3.960 0.001 0.000 0.296 237 G C 0.230 175.143 174.900 0.021 0.000 1.399 237 G CA -1.007 44.092 45.100 -0.001 0.000 0.833 237 G HN 0.425 nan 8.290 nan 0.000 0.565 238 L N -0.267 120.965 121.223 0.015 0.000 1.963 238 L HA -0.159 4.181 4.340 0.001 0.000 0.220 238 L C 2.947 179.849 176.870 0.054 0.000 1.076 238 L CA 1.962 56.823 54.840 0.034 0.000 0.772 238 L CB -0.558 41.519 42.059 0.031 0.000 0.892 238 L HN 0.521 nan 8.230 nan 0.000 0.435 239 L N -0.096 121.168 121.223 0.068 0.000 1.989 239 L HA -0.247 4.093 4.340 0.001 0.000 0.211 239 L C 2.393 179.312 176.870 0.081 0.000 1.071 239 L CA 1.718 56.611 54.840 0.088 0.000 0.749 239 L CB -0.562 41.563 42.059 0.111 0.000 0.890 239 L HN 0.151 nan 8.230 nan 0.000 0.431 240 I N -0.307 120.291 120.570 0.048 0.000 2.208 240 I HA -0.290 3.880 4.170 0.001 0.000 0.245 240 I C 1.917 178.037 176.117 0.004 0.000 1.097 240 I CA 1.622 62.915 61.300 -0.012 0.000 1.363 240 I CB -0.521 37.468 38.000 -0.019 0.000 1.051 240 I HN 0.336 nan 8.210 nan 0.000 0.413 241 D N -0.070 120.345 120.400 0.025 0.000 2.144 241 D HA -0.172 4.468 4.640 0.001 0.000 0.199 241 D C 2.033 178.344 176.300 0.018 0.000 0.984 241 D CA 1.214 55.226 54.000 0.020 0.000 0.834 241 D CB -0.334 40.480 40.800 0.023 0.000 0.955 241 D HN 0.325 nan 8.370 nan 0.000 0.465 242 L N 0.410 121.658 121.223 0.041 0.000 2.072 242 L HA -0.036 4.304 4.340 0.001 0.000 0.205 242 L C 2.121 179.017 176.870 0.044 0.000 1.079 242 L CA 1.240 56.104 54.840 0.040 0.000 0.752 242 L CB -0.518 41.580 42.059 0.065 0.000 0.906 242 L HN -0.003 nan 8.230 nan 0.000 0.436 243 L N -0.907 120.358 121.223 0.069 0.000 2.012 243 L HA -0.279 4.062 4.340 0.001 0.000 0.210 243 L C 2.521 179.345 176.870 -0.077 0.000 1.073 243 L CA 1.739 56.566 54.840 -0.021 0.000 0.748 243 L CB -0.566 41.491 42.059 -0.003 0.000 0.891 243 L HN 0.275 nan 8.230 nan 0.000 0.431 244 I N -0.289 120.250 120.570 -0.051 0.000 2.142 244 I HA -0.320 3.850 4.170 0.001 0.000 0.240 244 I C 2.758 178.839 176.117 -0.060 0.000 1.078 244 I CA 1.416 62.685 61.300 -0.053 0.000 1.343 244 I CB -0.335 37.651 38.000 -0.023 0.000 1.046 244 I HN 0.262 nan 8.210 nan 0.000 0.405 245 K N 1.075 121.445 120.400 -0.050 0.000 2.032 245 K HA -0.222 4.099 4.320 0.001 0.000 0.209 245 K C 2.236 178.783 176.600 -0.087 0.000 1.048 245 K CA 2.204 58.457 56.287 -0.057 0.000 0.927 245 K CB -0.127 32.346 32.500 -0.045 0.000 0.712 245 K HN 0.381 nan 8.250 nan 0.000 0.441 246 S N -0.010 115.623 115.700 -0.111 0.000 2.489 246 S HA -0.048 4.422 4.470 0.001 0.000 0.228 246 S C 0.827 175.321 174.600 -0.177 0.000 0.995 246 S CA 0.760 58.870 58.200 -0.150 0.000 0.934 246 S CB -0.161 62.948 63.200 -0.152 0.000 0.771 246 S HN 0.492 nan 8.310 nan 0.000 0.522 247 N N -0.446 118.143 118.700 -0.184 0.000 2.948 247 N HA -0.139 4.602 4.740 0.001 0.000 0.239 247 N C 0.559 175.820 175.510 -0.416 0.000 0.954 247 N CA 0.852 53.762 53.050 -0.234 0.000 0.941 247 N CB -1.595 36.778 38.487 -0.189 0.000 1.101 247 N HN 0.374 nan 8.380 nan 0.000 0.579 248 V N 1.201 120.842 119.914 -0.456 0.000 2.867 248 V HA -0.192 3.929 4.120 0.001 0.000 0.260 248 V C 2.190 177.953 176.094 -0.551 0.000 1.099 248 V CA 2.164 64.056 62.300 -0.681 0.000 1.122 248 V CB -0.375 30.977 31.823 -0.785 0.000 0.708 248 V HN 0.605 nan 8.190 nan 0.000 0.490 249 S N 0.389 115.897 115.700 -0.320 0.000 2.469 249 S HA -0.198 4.272 4.470 0.001 0.000 0.238 249 S C 1.903 176.414 174.600 -0.149 0.000 0.998 249 S CA 0.996 59.121 58.200 -0.125 0.000 0.957 249 S CB -0.481 62.686 63.200 -0.056 0.000 0.764 249 S HN 0.644 nan 8.310 nan 0.000 0.514 250 R N -0.025 120.277 120.500 -0.329 0.000 2.189 250 R HA 0.064 4.404 4.340 0.001 0.000 0.218 250 R C 1.212 177.445 176.300 -0.111 0.000 1.074 250 R CA 1.290 57.246 56.100 -0.241 0.000 0.991 250 R CB -0.390 29.724 30.300 -0.310 0.000 0.883 250 R HN 0.649 nan 8.270 nan 0.000 0.457 251 Y N -0.071 120.151 120.300 -0.129 0.000 2.529 251 Y HA 0.238 4.789 4.550 0.001 0.000 0.290 251 Y C 0.843 176.631 175.900 -0.188 0.000 1.177 251 Y CA -0.800 57.203 58.100 -0.162 0.000 1.305 251 Y CB 0.376 38.715 38.460 -0.202 0.000 1.047 251 Y HN 0.039 nan 8.280 nan 0.000 0.522 252 A N 0.196 122.971 122.820 -0.074 0.000 2.594 252 A HA 0.653 4.974 4.320 0.001 0.000 0.291 252 A C -1.081 176.292 177.584 -0.352 0.000 1.105 252 A CA -0.901 50.974 52.037 -0.270 0.000 0.694 252 A CB 1.685 20.412 19.000 -0.454 0.000 1.291 252 A HN 0.164 nan 8.150 nan 0.000 0.410 253 E N -0.320 119.567 120.200 -0.522 0.000 2.336 253 E HA 0.712 5.063 4.350 0.001 0.000 0.267 253 E C -1.680 174.506 176.600 -0.689 0.000 0.906 253 E CA -0.362 55.820 56.400 -0.365 0.000 0.781 253 E CB 2.183 31.798 29.700 -0.141 0.000 1.261 253 E HN 0.464 nan 8.360 nan 0.000 0.436 254 F N 0.366 120.272 119.950 -0.073 0.000 2.640 254 F HA 0.512 5.040 4.527 0.001 0.000 0.324 254 F C -0.085 175.701 175.800 -0.024 0.000 1.077 254 F CA -0.971 56.989 58.000 -0.067 0.000 0.965 254 F CB 1.910 40.838 39.000 -0.120 0.000 1.351 254 F HN 0.132 nan 8.300 nan 0.000 0.487 255 K N 0.988 121.535 120.400 0.246 0.000 2.427 255 K HA 0.378 4.698 4.320 0.001 0.000 0.252 255 K C -1.311 175.401 176.600 0.187 0.000 0.931 255 K CA -0.808 55.584 56.287 0.175 0.000 0.793 255 K CB 1.188 33.781 32.500 0.155 0.000 1.211 255 K HN 0.547 nan 8.250 nan 0.000 0.426 256 N N 3.250 122.032 118.700 0.136 0.000 2.497 256 N HA 0.095 4.835 4.740 0.001 0.000 0.268 256 N C -0.289 175.305 175.510 0.140 0.000 1.171 256 N CA -0.074 53.056 53.050 0.134 0.000 0.948 256 N CB 0.456 39.010 38.487 0.112 0.000 1.069 256 N HN 0.411 nan 8.380 nan 0.000 0.460 257 I N 1.335 122.005 120.570 0.168 0.000 2.588 257 I HA -0.047 4.124 4.170 0.001 0.000 0.283 257 I C 1.834 178.033 176.117 0.137 0.000 1.119 257 I CA 0.548 61.946 61.300 0.164 0.000 1.419 257 I CB 0.532 38.675 38.000 0.237 0.000 1.394 257 I HN 0.577 nan 8.210 nan 0.000 0.562 258 T N 2.942 117.566 114.554 0.118 0.000 3.040 258 T HA 0.380 4.730 4.350 0.001 0.000 0.266 258 T C 0.621 175.387 174.700 0.109 0.000 1.005 258 T CA -0.352 61.809 62.100 0.103 0.000 0.906 258 T CB 0.143 69.062 68.868 0.084 0.000 1.082 258 T HN 0.458 nan 8.240 nan 0.000 0.531 259 R N 0.888 121.463 120.500 0.125 0.000 2.574 259 R HA 0.579 4.919 4.340 0.001 0.000 0.288 259 R C -1.381 175.017 176.300 0.164 0.000 1.004 259 R CA -0.848 55.331 56.100 0.132 0.000 0.895 259 R CB 1.848 32.212 30.300 0.108 0.000 1.191 259 R HN 0.170 nan 8.270 nan 0.000 0.444 260 I N 5.190 125.877 120.570 0.195 0.000 2.336 260 I HA 0.384 4.555 4.170 0.001 0.000 0.292 260 I C -0.047 176.192 176.117 0.203 0.000 0.991 260 I CA -0.510 60.930 61.300 0.233 0.000 1.227 260 I CB 1.209 39.397 38.000 0.313 0.000 1.366 260 I HN 0.475 nan 8.210 nan 0.000 0.466 261 L N 5.262 126.590 121.223 0.175 0.000 2.319 261 L HA 0.940 5.281 4.340 0.001 0.000 0.267 261 L C -0.012 176.970 176.870 0.187 0.000 1.011 261 L CA -0.644 54.297 54.840 0.168 0.000 0.818 261 L CB 2.042 44.178 42.059 0.127 0.000 1.316 261 L HN 0.686 nan 8.230 nan 0.000 0.432 262 A N 0.623 123.576 122.820 0.222 0.000 2.569 262 A HA 0.772 5.093 4.320 0.001 0.000 0.290 262 A C -1.854 175.944 177.584 0.357 0.000 1.136 262 A CA -0.370 51.829 52.037 0.270 0.000 0.710 262 A CB 1.524 20.713 19.000 0.316 0.000 1.303 262 A HN 0.430 nan 8.150 nan 0.000 0.413 263 F N 1.001 121.032 119.950 0.135 0.000 2.308 263 F HA 0.594 5.122 4.527 0.001 0.000 0.370 263 F C 0.483 176.347 175.800 0.107 0.000 1.100 263 F CA -0.768 57.289 58.000 0.095 0.000 1.108 263 F CB 1.137 40.181 39.000 0.074 0.000 1.293 263 F HN 0.501 nan 8.300 nan 0.000 0.478 264 R N 4.411 124.883 120.500 -0.047 0.000 2.230 264 R HA 0.249 4.589 4.340 0.001 0.000 0.337 264 R C -0.085 176.079 176.300 -0.226 0.000 1.063 264 R CA -0.088 55.966 56.100 -0.077 0.000 0.935 264 R CB -0.578 29.696 30.300 -0.043 0.000 1.121 264 R HN 0.740 nan 8.270 nan 0.000 0.486 265 E N 3.028 123.107 120.200 -0.201 0.000 2.252 265 E HA -0.263 4.088 4.350 0.001 0.000 0.218 265 E C 0.461 176.857 176.600 -0.341 0.000 1.253 265 E CA 0.645 56.917 56.400 -0.213 0.000 0.705 265 E CB -1.578 28.030 29.700 -0.152 0.000 1.172 265 E HN 1.075 nan 8.360 nan 0.000 0.369 266 G N -0.657 107.773 108.800 -0.617 0.000 2.179 266 G HA2 -0.322 3.639 3.960 0.001 0.000 0.260 266 G HA3 -0.322 3.639 3.960 0.001 0.000 0.260 266 G C 0.248 174.540 174.900 -1.014 0.000 0.977 266 G CA 0.505 45.150 45.100 -0.758 0.000 0.641 266 G HN 0.409 nan 8.290 nan 0.000 0.533 267 T N 0.488 114.419 114.554 -1.038 0.000 2.848 267 T HA 0.550 4.900 4.350 0.001 0.000 0.285 267 T C 0.227 174.704 174.700 -0.372 0.000 0.995 267 T CA -0.384 61.378 62.100 -0.562 0.000 0.970 267 T CB 2.578 71.290 68.868 -0.261 0.000 0.976 267 T HN 0.468 nan 8.240 nan 0.000 0.441 268 V N 4.602 124.533 119.914 0.028 0.000 2.637 268 V HA 0.406 4.527 4.120 0.001 0.000 0.296 268 V C 0.334 176.487 176.094 0.098 0.000 1.046 268 V CA 0.035 62.478 62.300 0.238 0.000 1.066 268 V CB 0.429 32.390 31.823 0.229 0.000 0.968 268 V HN 0.999 nan 8.190 nan 0.000 0.483 269 E N 3.154 123.427 120.200 0.121 0.000 2.407 269 E HA 0.449 4.800 4.350 0.001 0.000 0.279 269 E C -1.168 175.496 176.600 0.107 0.000 1.012 269 E CA -1.033 55.416 56.400 0.081 0.000 0.800 269 E CB 1.589 31.316 29.700 0.045 0.000 1.276 269 E HN 0.507 nan 8.360 nan 0.000 0.452 270 Q N 1.605 121.459 119.800 0.091 0.000 2.288 270 Q HA 0.351 4.692 4.340 0.001 0.000 0.258 270 Q C -0.412 175.660 176.000 0.120 0.000 0.957 270 Q CA -0.721 55.148 55.803 0.111 0.000 0.919 270 Q CB 1.337 30.130 28.738 0.092 0.000 1.185 270 Q HN 0.509 nan 8.270 nan 0.000 0.408 271 V N 2.235 122.255 119.914 0.177 0.000 2.612 271 V HA 0.680 4.801 4.120 0.001 0.000 0.301 271 V C -2.502 173.729 176.094 0.228 0.000 1.046 271 V CA -2.316 60.107 62.300 0.205 0.000 0.946 271 V CB 1.028 33.099 31.823 0.413 0.000 1.003 271 V HN 0.753 nan 8.190 nan 0.000 0.459 272 P HA 0.345 nan 4.420 nan 0.000 0.269 272 P C -0.001 177.475 177.300 0.294 0.000 1.209 272 P CA -0.157 63.061 63.100 0.195 0.000 0.776 272 P CB 0.914 32.689 31.700 0.124 0.000 0.876 273 C N 0.482 119.930 119.300 0.248 0.000 3.544 273 C HA 0.081 4.542 4.460 0.001 0.000 0.276 273 C C 1.582 176.725 174.990 0.255 0.000 1.526 273 C CA 0.928 60.117 59.018 0.286 0.000 1.636 273 C CB -0.774 27.102 27.740 0.226 0.000 1.986 273 C HN 0.706 nan 8.230 nan 0.000 0.666 274 S N 1.555 117.368 115.700 0.189 0.000 2.646 274 S HA 0.239 4.710 4.470 0.001 0.000 0.273 274 S C 1.026 175.717 174.600 0.152 0.000 1.168 274 S CA -0.196 58.100 58.200 0.159 0.000 1.013 274 S CB 0.126 63.396 63.200 0.118 0.000 1.098 274 S HN 0.633 nan 8.310 nan 0.000 0.544 275 R N -0.173 120.405 120.500 0.130 0.000 2.115 275 R HA 0.097 4.438 4.340 0.001 0.000 0.230 275 R C 2.125 178.505 176.300 0.133 0.000 1.111 275 R CA 1.188 57.359 56.100 0.118 0.000 0.976 275 R CB -1.177 29.180 30.300 0.094 0.000 0.870 275 R HN 0.621 nan 8.270 nan 0.000 0.445 276 A N 1.336 124.243 122.820 0.145 0.000 2.024 276 A HA -0.193 4.128 4.320 0.001 0.000 0.220 276 A C 2.135 179.857 177.584 0.230 0.000 1.164 276 A CA 2.020 54.176 52.037 0.198 0.000 0.643 276 A CB -1.313 17.776 19.000 0.148 0.000 0.806 276 A HN 0.689 nan 8.150 nan 0.000 0.451 277 D N -0.962 119.542 120.400 0.175 0.000 2.234 277 D HA 0.147 4.788 4.640 0.001 0.000 0.205 277 D C 1.347 177.750 176.300 0.171 0.000 0.962 277 D CA 1.153 55.252 54.000 0.165 0.000 0.855 277 D CB -0.558 40.335 40.800 0.154 0.000 0.951 277 D HN 0.255 nan 8.370 nan 0.000 0.500 278 V N 0.360 120.365 119.914 0.152 0.000 3.513 278 V HA 0.137 4.258 4.120 0.001 0.000 0.311 278 V C 1.324 177.484 176.094 0.111 0.000 1.218 278 V CA 0.156 62.517 62.300 0.102 0.000 1.266 278 V CB -1.522 30.343 31.823 0.071 0.000 1.074 278 V HN 0.507 nan 8.190 nan 0.000 0.421 279 F N 1.251 121.216 119.950 0.025 0.000 2.085 279 F HA -0.010 4.518 4.527 0.001 0.000 0.284 279 F C 2.236 178.042 175.800 0.011 0.000 1.127 279 F CA 1.562 59.574 58.000 0.020 0.000 1.164 279 F CB 0.058 39.073 39.000 0.024 0.000 1.035 279 F HN 0.212 nan 8.300 nan 0.000 0.481 280 N N 0.514 119.475 118.700 0.435 0.000 2.461 280 N HA -0.093 4.648 4.740 0.001 0.000 0.188 280 N C 0.079 175.661 175.510 0.120 0.000 1.134 280 N CA 0.179 53.379 53.050 0.249 0.000 0.878 280 N CB -0.075 38.494 38.487 0.136 0.000 0.972 280 N HN 0.121 nan 8.380 nan 0.000 0.456 281 S N 0.949 116.706 115.700 0.095 0.000 2.811 281 S HA -0.036 4.435 4.470 0.001 0.000 0.325 281 S C 0.944 175.552 174.600 0.014 0.000 1.224 281 S CA 0.219 58.437 58.200 0.029 0.000 1.125 281 S CB 0.189 63.386 63.200 -0.006 0.000 0.867 281 S HN 0.289 nan 8.310 nan 0.000 0.512 282 K N 3.389 123.792 120.400 0.005 0.000 2.367 282 K HA 0.146 4.466 4.320 0.001 0.000 0.194 282 K C 1.756 178.342 176.600 -0.023 0.000 1.027 282 K CA -0.029 56.256 56.287 -0.003 0.000 1.075 282 K CB 0.218 32.720 32.500 0.002 0.000 0.845 282 K HN 0.541 nan 8.250 nan 0.000 0.529 283 Q N 0.313 120.090 119.800 -0.038 0.000 2.354 283 Q HA 0.130 4.471 4.340 0.001 0.000 0.203 283 Q C 0.357 176.317 176.000 -0.066 0.000 0.933 283 Q CA 0.578 56.348 55.803 -0.055 0.000 0.901 283 Q CB 0.409 29.104 28.738 -0.071 0.000 1.007 283 Q HN 0.291 nan 8.270 nan 0.000 0.495 284 L N 1.409 122.592 121.223 -0.066 0.000 2.322 284 L HA 0.296 4.637 4.340 0.001 0.000 0.279 284 L C 0.664 177.507 176.870 -0.046 0.000 1.036 284 L CA -0.677 54.123 54.840 -0.067 0.000 0.807 284 L CB 1.547 43.558 42.059 -0.080 0.000 1.226 284 L HN -0.039 nan 8.230 nan 0.000 0.433 285 T N -1.439 113.089 114.554 -0.043 0.000 2.816 285 T HA 0.256 4.607 4.350 0.001 0.000 0.282 285 T C 1.197 175.876 174.700 -0.034 0.000 0.993 285 T CA -0.628 61.451 62.100 -0.036 0.000 0.994 285 T CB 0.945 69.792 68.868 -0.035 0.000 1.025 285 T HN 0.570 nan 8.240 nan 0.000 0.529 286 M N 0.443 120.024 119.600 -0.031 0.000 2.159 286 M HA -0.088 4.393 4.480 0.001 0.000 0.263 286 M C 2.391 178.674 176.300 -0.028 0.000 1.063 286 M CA 1.193 56.474 55.300 -0.032 0.000 1.110 286 M CB -0.682 31.899 32.600 -0.032 0.000 1.374 286 M HN 0.542 nan 8.290 nan 0.000 0.411 287 V N 0.628 120.526 119.914 -0.027 0.000 2.295 287 V HA -0.255 3.865 4.120 0.001 0.000 0.246 287 V C 2.071 178.151 176.094 -0.023 0.000 1.049 287 V CA 1.960 64.245 62.300 -0.025 0.000 1.024 287 V CB -0.780 31.026 31.823 -0.027 0.000 0.648 287 V HN 0.494 nan 8.190 nan 0.000 0.447 288 E N 0.037 120.220 120.200 -0.028 0.000 2.072 288 E HA -0.209 4.142 4.350 0.001 0.000 0.191 288 E C 2.302 178.894 176.600 -0.013 0.000 0.985 288 E CA 1.104 57.487 56.400 -0.027 0.000 0.801 288 E CB -0.187 29.489 29.700 -0.040 0.000 0.750 288 E HN 0.581 nan 8.360 nan 0.000 0.452 289 K N 0.757 121.147 120.400 -0.017 0.000 2.074 289 K HA -0.172 4.149 4.320 0.001 0.000 0.209 289 K C 2.237 178.845 176.600 0.014 0.000 1.048 289 K CA 1.224 57.508 56.287 -0.005 0.000 0.926 289 K CB -0.173 32.315 32.500 -0.021 0.000 0.713 289 K HN 0.030 nan 8.250 nan 0.000 0.444 290 R N 0.412 120.915 120.500 0.005 0.000 2.092 290 R HA -0.027 4.314 4.340 0.001 0.000 0.231 290 R C 2.419 178.740 176.300 0.036 0.000 1.119 290 R CA 1.471 57.580 56.100 0.016 0.000 0.970 290 R CB -0.206 30.096 30.300 0.002 0.000 0.864 290 R HN 0.230 nan 8.270 nan 0.000 0.440 291 M N 0.082 119.699 119.600 0.028 0.000 2.086 291 M HA -0.172 4.308 4.480 0.001 0.000 0.261 291 M C 2.217 178.578 176.300 0.102 0.000 1.067 291 M CA 1.328 56.652 55.300 0.041 0.000 1.116 291 M CB -0.405 32.194 32.600 -0.003 0.000 1.348 291 M HN 0.111 nan 8.290 nan 0.000 0.407 292 L N 0.613 121.895 121.223 0.098 0.000 1.989 292 L HA -0.200 4.140 4.340 0.001 0.000 0.211 292 L C 2.418 179.412 176.870 0.205 0.000 1.071 292 L CA 1.961 56.901 54.840 0.166 0.000 0.749 292 L CB -0.571 41.571 42.059 0.138 0.000 0.890 292 L HN 0.259 nan 8.230 nan 0.000 0.431 293 M N -0.676 119.010 119.600 0.143 0.000 2.149 293 M HA -0.216 4.264 4.480 0.001 0.000 0.261 293 M C 2.267 178.656 176.300 0.149 0.000 1.064 293 M CA 1.678 57.058 55.300 0.134 0.000 1.102 293 M CB -1.144 31.509 32.600 0.089 0.000 1.369 293 M HN 0.263 nan 8.290 nan 0.000 0.408 294 K N 0.189 120.677 120.400 0.147 0.000 2.001 294 K HA -0.133 4.187 4.320 0.001 0.000 0.208 294 K C 1.870 178.606 176.600 0.228 0.000 1.048 294 K CA 1.499 57.873 56.287 0.145 0.000 0.932 294 K CB -0.962 31.598 32.500 0.100 0.000 0.715 294 K HN 0.167 nan 8.250 nan 0.000 0.437 295 F N 0.805 120.830 119.950 0.126 0.000 2.161 295 F HA -0.105 4.423 4.527 0.001 0.000 0.300 295 F C 1.546 177.520 175.800 0.289 0.000 1.089 295 F CA 1.333 59.466 58.000 0.220 0.000 1.282 295 F CB 0.073 39.153 39.000 0.133 0.000 1.010 295 F HN 0.002 nan 8.300 nan 0.000 0.485 296 L N -1.080 120.306 121.223 0.271 0.000 2.023 296 L HA -0.183 4.157 4.340 0.001 0.000 0.205 296 L C 2.366 179.291 176.870 0.092 0.000 1.073 296 L CA 1.658 56.591 54.840 0.155 0.000 0.745 296 L CB -1.367 40.803 42.059 0.185 0.000 0.900 296 L HN -0.007 nan 8.230 nan 0.000 0.435 297 T N 0.484 115.115 114.554 0.129 0.000 2.721 297 T HA -0.268 4.082 4.350 0.001 0.000 0.268 297 T C 1.578 176.359 174.700 0.134 0.000 1.038 297 T CA 1.935 64.105 62.100 0.117 0.000 1.145 297 T CB -0.450 68.491 68.868 0.121 0.000 0.858 297 T HN 0.285 nan 8.240 nan 0.000 0.459 298 F N 1.522 121.464 119.950 -0.014 0.000 2.075 298 F HA -0.153 4.374 4.527 0.001 0.000 0.297 298 F C 2.445 178.247 175.800 0.004 0.000 1.113 298 F CA 0.527 58.511 58.000 -0.028 0.000 1.218 298 F CB -1.111 37.812 39.000 -0.129 0.000 0.984 298 F HN 0.172 nan 8.300 nan 0.000 0.472 299 C N 0.216 119.246 119.300 -0.450 0.000 2.413 299 C HA -0.185 4.276 4.460 0.001 0.000 0.277 299 C C 2.848 177.734 174.990 -0.174 0.000 1.228 299 C CA 1.233 59.957 59.018 -0.490 0.000 1.731 299 C CB -1.360 26.179 27.740 -0.335 0.000 2.042 299 C HN 0.477 nan 8.230 nan 0.000 0.468 300 V N 1.552 121.427 119.914 -0.064 0.000 2.357 300 V HA -0.253 3.868 4.120 0.001 0.000 0.257 300 V C 1.488 177.581 176.094 -0.003 0.000 1.082 300 V CA 2.518 64.818 62.300 0.000 0.000 1.078 300 V CB -0.842 30.997 31.823 0.027 0.000 0.663 300 V HN 0.831 nan 8.190 nan 0.000 0.455 301 E N -0.948 119.239 120.200 -0.021 0.000 3.646 301 E HA 0.155 4.506 4.350 0.001 0.000 0.211 301 E C 0.718 177.266 176.600 -0.086 0.000 1.034 301 E CA -0.392 55.979 56.400 -0.049 0.000 1.341 301 E CB -0.389 29.309 29.700 -0.004 0.000 1.202 301 E HN 0.718 nan 8.360 nan 0.000 0.447 302 Y N 0.086 120.200 120.300 -0.310 0.000 2.680 302 Y HA 0.064 4.615 4.550 0.001 0.000 0.303 302 Y C 1.377 177.214 175.900 -0.106 0.000 1.166 302 Y CA 0.352 58.186 58.100 -0.443 0.000 1.344 302 Y CB 0.056 38.075 38.460 -0.735 0.000 1.002 302 Y HN 0.012 nan 8.280 nan 0.000 0.537 303 E N 1.378 121.262 120.200 -0.526 0.000 2.060 303 E HA -0.114 4.236 4.350 0.001 0.000 0.189 303 E C 1.481 177.985 176.600 -0.161 0.000 0.974 303 E CA 1.024 57.179 56.400 -0.408 0.000 0.808 303 E CB -0.224 29.230 29.700 -0.410 0.000 0.768 303 E HN 0.753 nan 8.360 nan 0.000 0.453 304 E N 0.562 120.620 120.200 -0.238 0.000 2.515 304 E HA -0.099 4.251 4.350 0.001 0.000 0.201 304 E C -0.023 176.260 176.600 -0.529 0.000 1.071 304 E CA 0.477 56.654 56.400 -0.372 0.000 0.880 304 E CB -0.029 29.385 29.700 -0.477 0.000 0.828 304 E HN 0.275 nan 8.360 nan 0.000 0.540 305 H N -1.350 117.823 119.070 0.172 0.000 2.511 305 H HA 0.153 4.710 4.556 0.001 0.000 0.228 305 H C -2.077 173.412 175.328 0.268 0.000 1.424 305 H CA -1.868 54.337 56.048 0.262 0.000 1.321 305 H CB 0.777 30.804 29.762 0.443 0.000 1.720 305 H HN 0.061 nan 8.280 nan 0.000 0.512 306 P HA -0.127 nan 4.420 nan 0.000 0.216 306 P C 1.128 178.180 177.300 -0.415 0.000 1.150 306 P CA 1.204 64.094 63.100 -0.350 0.000 0.837 306 P CB 0.461 32.059 31.700 -0.171 0.000 0.786 307 D N -0.865 119.480 120.400 -0.092 0.000 2.363 307 D HA -0.099 4.541 4.640 0.001 0.000 0.226 307 D C 1.274 177.612 176.300 0.063 0.000 1.020 307 D CA 0.681 54.662 54.000 -0.032 0.000 0.892 307 D CB 0.014 40.827 40.800 0.020 0.000 0.900 307 D HN 0.280 nan 8.370 nan 0.000 0.531 308 E N -0.457 119.840 120.200 0.163 0.000 2.474 308 E HA -0.049 4.301 4.350 0.001 0.000 0.195 308 E C 0.409 177.342 176.600 0.555 0.000 1.039 308 E CA 0.085 56.682 56.400 0.329 0.000 0.881 308 E CB 0.123 30.094 29.700 0.452 0.000 0.970 308 E HN 0.475 nan 8.360 nan 0.000 0.486 309 Y N -4.398 116.131 120.300 0.383 0.000 2.841 309 Y HA 0.331 4.881 4.550 0.001 0.000 0.316 309 Y C 1.139 177.178 175.900 0.231 0.000 0.914 309 Y CA -0.451 57.850 58.100 0.334 0.000 1.052 309 Y CB -0.500 38.104 38.460 0.240 0.000 1.439 309 Y HN -0.105 nan 8.280 nan 0.000 0.574 310 R N 1.773 122.059 120.500 -0.358 0.000 2.200 310 R HA -0.041 4.299 4.340 0.001 0.000 0.234 310 R C 1.998 178.290 176.300 -0.013 0.000 1.127 310 R CA 1.311 57.290 56.100 -0.202 0.000 0.989 310 R CB -0.146 30.009 30.300 -0.242 0.000 0.869 310 R HN 0.554 nan 8.270 nan 0.000 0.459 311 A N 0.276 123.113 122.820 0.028 0.000 1.877 311 A HA -0.137 4.183 4.320 0.001 0.000 0.216 311 A C 0.185 177.667 177.584 -0.170 0.000 1.186 311 A CA 0.994 52.968 52.037 -0.106 0.000 0.620 311 A CB -0.312 18.572 19.000 -0.194 0.000 0.822 311 A HN 0.328 nan 8.150 nan 0.000 0.443 312 Y N -0.559 119.804 120.300 0.106 0.000 2.335 312 Y HA 0.545 5.095 4.550 0.001 0.000 0.339 312 Y C 0.923 176.862 175.900 0.066 0.000 0.987 312 Y CA -0.490 57.669 58.100 0.098 0.000 1.140 312 Y CB 1.240 39.789 38.460 0.149 0.000 1.173 312 Y HN 0.363 nan 8.280 nan 0.000 0.486 313 E N 1.325 121.642 120.200 0.195 0.000 2.652 313 E HA 0.066 4.416 4.350 0.001 0.000 0.197 313 E C 1.816 178.492 176.600 0.126 0.000 0.936 313 E CA 0.436 56.924 56.400 0.148 0.000 1.638 313 E CB 0.461 30.233 29.700 0.119 0.000 1.884 313 E HN 0.845 nan 8.360 nan 0.000 1.005 314 G N 1.850 110.719 108.800 0.116 0.000 2.464 314 G HA2 -0.119 3.841 3.960 0.001 0.000 0.217 314 G HA3 -0.119 3.841 3.960 0.001 0.000 0.217 314 G C 1.114 176.088 174.900 0.123 0.000 1.138 314 G CA 1.251 46.411 45.100 0.100 0.000 0.793 314 G HN 0.263 nan 8.290 nan 0.000 0.539 315 T N -0.766 113.890 114.554 0.170 0.000 2.816 315 T HA 0.455 4.806 4.350 0.001 0.000 0.282 315 T C 0.711 175.524 174.700 0.189 0.000 0.993 315 T CA 0.184 62.397 62.100 0.190 0.000 0.994 315 T CB 1.197 70.226 68.868 0.269 0.000 1.025 315 T HN 0.206 nan 8.240 nan 0.000 0.529 316 T N -0.426 114.236 114.554 0.179 0.000 2.849 316 T HA 0.302 4.653 4.350 0.001 0.000 0.284 316 T C 0.729 175.583 174.700 0.256 0.000 1.004 316 T CA -0.765 61.450 62.100 0.191 0.000 1.021 316 T CB 0.360 69.323 68.868 0.157 0.000 1.013 316 T HN 0.517 nan 8.240 nan 0.000 0.527 317 F N 1.561 121.572 119.950 0.103 0.000 2.186 317 F HA -0.045 4.483 4.527 0.001 0.000 0.299 317 F C 2.711 178.587 175.800 0.126 0.000 1.090 317 F CA 1.771 59.852 58.000 0.135 0.000 1.307 317 F CB -0.879 38.166 39.000 0.075 0.000 1.019 317 F HN 0.758 nan 8.300 nan 0.000 0.489 318 S N -0.123 115.633 115.700 0.093 0.000 2.359 318 S HA -0.286 4.185 4.470 0.001 0.000 0.224 318 S C 1.987 176.541 174.600 -0.076 0.000 1.035 318 S CA 1.348 59.523 58.200 -0.042 0.000 1.018 318 S CB -0.867 62.356 63.200 0.039 0.000 0.876 318 S HN 0.544 nan 8.310 nan 0.000 0.448 319 E N 1.227 121.436 120.200 0.015 0.000 2.047 319 E HA -0.200 4.151 4.350 0.001 0.000 0.191 319 E C 1.903 178.480 176.600 -0.038 0.000 0.987 319 E CA 1.507 57.919 56.400 0.020 0.000 0.799 319 E CB -1.106 28.654 29.700 0.099 0.000 0.752 319 E HN 0.630 nan 8.360 nan 0.000 0.449 320 Y N 1.103 121.309 120.300 -0.157 0.000 2.081 320 Y HA -0.234 4.317 4.550 0.001 0.000 0.280 320 Y C 2.052 177.712 175.900 -0.399 0.000 1.163 320 Y CA 2.265 60.158 58.100 -0.344 0.000 1.135 320 Y CB -0.694 37.625 38.460 -0.234 0.000 0.970 320 Y HN 0.125 nan 8.280 nan 0.000 0.498 321 L N 0.228 121.079 121.223 -0.620 0.000 2.043 321 L HA -0.314 4.026 4.340 0.001 0.000 0.212 321 L C 2.499 179.054 176.870 -0.525 0.000 1.075 321 L CA 2.039 56.446 54.840 -0.722 0.000 0.752 321 L CB -0.590 41.068 42.059 -0.669 0.000 0.891 321 L HN 0.185 nan 8.230 nan 0.000 0.432 322 K N -0.814 119.378 120.400 -0.346 0.000 2.211 322 K HA -0.114 4.207 4.320 0.001 0.000 0.204 322 K C 0.776 177.233 176.600 -0.237 0.000 1.047 322 K CA 1.273 57.421 56.287 -0.232 0.000 0.935 322 K CB -0.179 32.242 32.500 -0.131 0.000 0.728 322 K HN 0.263 nan 8.250 nan 0.000 0.452 323 T N 1.910 116.273 114.554 -0.319 0.000 3.218 323 T HA 0.179 4.529 4.350 0.001 0.000 0.236 323 T C -0.484 173.993 174.700 -0.372 0.000 1.005 323 T CA -0.226 61.715 62.100 -0.265 0.000 1.055 323 T CB 0.163 68.924 68.868 -0.179 0.000 1.136 323 T HN 0.012 nan 8.240 nan 0.000 0.577 324 Q N 0.728 120.315 119.800 -0.356 0.000 2.501 324 Q HA 0.324 4.665 4.340 0.001 0.000 0.288 324 Q C -0.363 175.495 176.000 -0.236 0.000 1.051 324 Q CA -0.845 54.759 55.803 -0.331 0.000 0.788 324 Q CB 1.886 30.337 28.738 -0.480 0.000 1.469 324 Q HN 0.142 nan 8.270 nan 0.000 0.416 325 K N 1.912 122.216 120.400 -0.160 0.000 2.652 325 K HA 0.199 4.519 4.320 0.001 0.000 0.239 325 K C -0.815 175.703 176.600 -0.137 0.000 1.235 325 K CA 0.335 56.554 56.287 -0.113 0.000 1.191 325 K CB -0.726 31.737 32.500 -0.062 0.000 1.348 325 K HN 0.337 nan 8.250 nan 0.000 0.239 326 L N 0.638 121.748 121.223 -0.189 0.000 2.466 326 L HA 0.254 4.595 4.340 0.001 0.000 0.258 326 L C 0.230 177.009 176.870 -0.151 0.000 0.973 326 L CA -1.035 53.687 54.840 -0.197 0.000 0.826 326 L CB 2.309 44.160 42.059 -0.346 0.000 1.372 326 L HN 0.242 nan 8.230 nan 0.000 0.409 327 T N -2.359 112.130 114.554 -0.108 0.000 2.828 327 T HA 0.285 4.636 4.350 0.001 0.000 0.290 327 T C -1.786 172.867 174.700 -0.078 0.000 1.019 327 T CA -1.473 60.578 62.100 -0.082 0.000 1.031 327 T CB 1.168 70.001 68.868 -0.059 0.000 1.001 327 T HN 0.489 nan 8.240 nan 0.000 0.531 328 P HA -0.034 nan 4.420 nan 0.000 0.230 328 P C 0.978 178.286 177.300 0.012 0.000 1.158 328 P CA 0.711 63.787 63.100 -0.041 0.000 0.769 328 P CB 0.043 31.713 31.700 -0.049 0.000 0.807 329 N N 0.006 118.708 118.700 0.003 0.000 2.250 329 N HA -0.049 4.691 4.740 0.001 0.000 0.181 329 N C 1.855 177.466 175.510 0.169 0.000 1.017 329 N CA 0.876 53.957 53.050 0.051 0.000 0.866 329 N CB -0.694 37.788 38.487 -0.009 0.000 0.985 329 N HN 0.053 nan 8.380 nan 0.000 0.429 330 L N 0.126 121.397 121.223 0.079 0.000 2.068 330 L HA -0.048 4.293 4.340 0.001 0.000 0.204 330 L C 2.310 179.228 176.870 0.080 0.000 1.076 330 L CA 0.814 55.716 54.840 0.104 0.000 0.753 330 L CB -0.569 41.492 42.059 0.002 0.000 0.910 330 L HN 0.238 nan 8.230 nan 0.000 0.439 331 Q N -0.686 119.079 119.800 -0.058 0.000 2.112 331 Q HA -0.299 4.042 4.340 0.001 0.000 0.206 331 Q C 2.055 178.011 176.000 -0.073 0.000 0.987 331 Q CA 2.278 57.977 55.803 -0.172 0.000 0.858 331 Q CB -0.525 28.088 28.738 -0.209 0.000 0.905 331 Q HN 0.476 nan 8.270 nan 0.000 0.420 332 Y N 0.665 120.924 120.300 -0.068 0.000 2.114 332 Y HA -0.297 4.254 4.550 0.001 0.000 0.284 332 Y C 1.999 177.918 175.900 0.032 0.000 1.143 332 Y CA 1.613 59.701 58.100 -0.020 0.000 1.135 332 Y CB -0.559 37.951 38.460 0.083 0.000 0.980 332 Y HN 0.116 nan 8.280 nan 0.000 0.499 333 F N 0.082 119.983 119.950 -0.081 0.000 2.202 333 F HA -0.181 4.347 4.527 0.001 0.000 0.301 333 F C 1.959 177.664 175.800 -0.159 0.000 1.082 333 F CA 1.718 59.635 58.000 -0.139 0.000 1.313 333 F CB -0.620 38.388 39.000 0.013 0.000 1.024 333 F HN -0.029 nan 8.300 nan 0.000 0.495 334 V N -0.385 119.407 119.914 -0.203 0.000 2.788 334 V HA -0.158 3.962 4.120 0.001 0.000 0.251 334 V C 2.135 178.132 176.094 -0.161 0.000 1.068 334 V CA 1.047 63.213 62.300 -0.224 0.000 1.090 334 V CB -0.220 31.593 31.823 -0.017 0.000 0.710 334 V HN 0.319 nan 8.190 nan 0.000 0.467 335 L N -0.321 120.757 121.223 -0.243 0.000 2.072 335 L HA -0.031 4.310 4.340 0.001 0.000 0.205 335 L C 2.282 178.947 176.870 -0.342 0.000 1.079 335 L CA 2.018 56.698 54.840 -0.266 0.000 0.752 335 L CB -0.631 41.129 42.059 -0.499 0.000 0.906 335 L HN 0.392 nan 8.230 nan 0.000 0.436 336 H N -2.688 116.254 119.070 -0.215 0.000 2.622 336 H HA 0.352 4.908 4.556 0.001 0.000 0.269 336 H C 1.750 176.944 175.328 -0.222 0.000 0.977 336 H CA 0.739 56.664 56.048 -0.205 0.000 1.179 336 H CB 0.493 30.086 29.762 -0.281 0.000 1.458 336 H HN 0.278 nan 8.280 nan 0.000 0.531 337 S N -0.161 115.364 115.700 -0.292 0.000 2.599 337 S HA 0.114 4.585 4.470 0.001 0.000 0.236 337 S C 1.832 176.129 174.600 -0.505 0.000 1.077 337 S CA -0.110 57.871 58.200 -0.365 0.000 0.906 337 S CB 0.808 63.647 63.200 -0.601 0.000 0.804 337 S HN 0.085 nan 8.310 nan 0.000 0.497 338 I N 1.768 121.913 120.570 -0.707 0.000 2.681 338 I HA 0.257 4.427 4.170 0.001 0.000 0.247 338 I C 2.565 178.418 176.117 -0.439 0.000 1.091 338 I CA 1.007 61.687 61.300 -1.032 0.000 1.442 338 I CB -1.745 35.771 38.000 -0.806 0.000 1.219 338 I HN 0.218 nan 8.210 nan 0.000 0.451 339 A N 0.469 123.167 122.820 -0.203 0.000 1.898 339 A HA -0.003 4.317 4.320 0.001 0.000 0.214 339 A C 1.492 179.093 177.584 0.028 0.000 1.183 339 A CA 0.621 52.615 52.037 -0.072 0.000 0.622 339 A CB -0.422 18.506 19.000 -0.120 0.000 0.824 339 A HN 0.470 nan 8.150 nan 0.000 0.444 340 M N 0.603 120.213 119.600 0.017 0.000 2.350 340 M HA -0.148 4.333 4.480 0.001 0.000 0.190 340 M C -0.101 176.256 176.300 0.094 0.000 0.710 340 M CA 0.744 56.095 55.300 0.085 0.000 0.495 340 M CB -2.075 30.612 32.600 0.146 0.000 1.136 340 M HN 0.661 nan 8.290 nan 0.000 0.901 341 T N -3.524 111.076 114.554 0.077 0.000 2.908 341 T HA 0.614 4.965 4.350 0.001 0.000 0.290 341 T C 0.289 175.071 174.700 0.136 0.000 1.034 341 T CA -0.914 61.231 62.100 0.075 0.000 1.010 341 T CB 1.980 70.849 68.868 0.002 0.000 1.068 341 T HN 0.193 nan 8.240 nan 0.000 0.481 342 S N 2.123 117.910 115.700 0.144 0.000 2.519 342 S HA 0.316 4.787 4.470 0.001 0.000 0.310 342 S C 1.837 176.559 174.600 0.202 0.000 1.201 342 S CA 0.183 58.505 58.200 0.204 0.000 1.179 342 S CB -0.452 62.878 63.200 0.217 0.000 1.104 342 S HN 0.937 nan 8.310 nan 0.000 0.527 343 E N 3.202 123.539 120.200 0.228 0.000 2.068 343 E HA -0.277 4.073 4.350 0.001 0.000 0.207 343 E C 1.929 178.628 176.600 0.165 0.000 1.032 343 E CA 2.121 58.637 56.400 0.195 0.000 0.839 343 E CB -1.531 28.322 29.700 0.255 0.000 0.758 343 E HN 0.824 nan 8.360 nan 0.000 0.457 344 T N -3.525 111.123 114.554 0.156 0.000 3.380 344 T HA 0.270 4.620 4.350 0.001 0.000 0.250 344 T C 1.168 175.950 174.700 0.136 0.000 1.082 344 T CA 1.095 63.268 62.100 0.122 0.000 0.968 344 T CB 0.267 69.181 68.868 0.077 0.000 1.027 344 T HN 0.349 nan 8.240 nan 0.000 0.575 345 T N 0.589 115.238 114.554 0.158 0.000 3.449 345 T HA 0.232 4.582 4.350 0.001 0.000 0.268 345 T C 0.794 175.571 174.700 0.128 0.000 0.996 345 T CA 0.271 62.461 62.100 0.151 0.000 1.125 345 T CB -0.053 68.926 68.868 0.185 0.000 1.172 345 T HN 0.587 nan 8.240 nan 0.000 0.430 346 S N 3.691 119.467 115.700 0.127 0.000 2.558 346 S HA 0.182 4.653 4.470 0.001 0.000 0.288 346 S C 0.980 175.653 174.600 0.121 0.000 1.318 346 S CA -0.652 57.607 58.200 0.099 0.000 1.056 346 S CB -0.525 62.714 63.200 0.065 0.000 0.853 346 S HN 0.733 nan 8.310 nan 0.000 0.505 347 C N 3.339 122.693 119.300 0.090 0.000 2.767 347 C HA 0.344 4.805 4.460 0.001 0.000 0.353 347 C C 2.108 177.185 174.990 0.144 0.000 1.376 347 C CA 0.015 59.098 59.018 0.108 0.000 2.284 347 C CB -1.143 26.642 27.740 0.074 0.000 2.535 347 C HN 0.927 nan 8.230 nan 0.000 0.745 348 T N 0.670 115.324 114.554 0.167 0.000 2.821 348 T HA -0.107 4.244 4.350 0.001 0.000 0.267 348 T C 1.788 176.533 174.700 0.074 0.000 1.046 348 T CA 1.782 64.008 62.100 0.211 0.000 1.139 348 T CB -0.233 68.689 68.868 0.090 0.000 0.871 348 T HN 0.637 nan 8.240 nan 0.000 0.454 349 V N 1.367 121.270 119.914 -0.018 0.000 2.488 349 V HA -0.099 4.021 4.120 0.001 0.000 0.246 349 V C 2.323 178.262 176.094 -0.257 0.000 1.046 349 V CA 1.358 63.577 62.300 -0.136 0.000 1.053 349 V CB -0.556 31.269 31.823 0.003 0.000 0.679 349 V HN 0.337 nan 8.190 nan 0.000 0.458 350 D N 1.126 121.424 120.400 -0.170 0.000 2.126 350 D HA -0.176 4.465 4.640 0.001 0.000 0.190 350 D C 2.237 178.273 176.300 -0.441 0.000 1.001 350 D CA 1.943 55.817 54.000 -0.211 0.000 0.841 350 D CB -0.709 40.028 40.800 -0.105 0.000 0.949 350 D HN 0.409 nan 8.370 nan 0.000 0.446 351 G N 0.271 108.643 108.800 -0.712 0.000 2.440 351 G HA2 -0.236 3.724 3.960 0.001 0.000 0.218 351 G HA3 -0.236 3.724 3.960 0.001 0.000 0.218 351 G C 1.790 175.750 174.900 -1.567 0.000 1.154 351 G CA 0.529 44.618 45.100 -1.685 0.000 0.767 351 G HN 0.297 nan 8.290 nan 0.000 0.552 352 L N -0.034 120.503 121.223 -1.143 0.000 2.127 352 L HA -0.080 4.260 4.340 0.001 0.000 0.211 352 L C 2.842 179.123 176.870 -0.981 0.000 1.089 352 L CA 1.477 55.766 54.840 -0.920 0.000 0.757 352 L CB -0.238 41.128 42.059 -1.156 0.000 0.899 352 L HN 0.247 nan 8.230 nan 0.000 0.434 353 K N 0.099 120.060 120.400 -0.732 0.000 2.001 353 K HA -0.160 4.160 4.320 0.001 0.000 0.208 353 K C 2.104 178.548 176.600 -0.260 0.000 1.048 353 K CA 1.331 57.385 56.287 -0.388 0.000 0.932 353 K CB -0.135 32.231 32.500 -0.223 0.000 0.715 353 K HN 0.253 nan 8.250 nan 0.000 0.437 354 A N 0.339 122.998 122.820 -0.269 0.000 2.070 354 A HA -0.104 4.217 4.320 0.001 0.000 0.220 354 A C 1.994 179.549 177.584 -0.048 0.000 1.159 354 A CA 1.946 53.906 52.037 -0.128 0.000 0.656 354 A CB -0.638 18.298 19.000 -0.107 0.000 0.800 354 A HN 0.439 nan 8.150 nan 0.000 0.453 355 T N -0.525 113.930 114.554 -0.165 0.000 2.809 355 T HA -0.068 4.283 4.350 0.001 0.000 0.260 355 T C 1.963 176.664 174.700 0.002 0.000 1.039 355 T CA 1.348 63.406 62.100 -0.070 0.000 1.141 355 T CB -0.140 68.679 68.868 -0.082 0.000 0.869 355 T HN 0.604 nan 8.240 nan 0.000 0.437 356 K N 1.847 122.194 120.400 -0.088 0.000 2.001 356 K HA -0.247 4.073 4.320 0.001 0.000 0.214 356 K C 2.359 178.984 176.600 0.042 0.000 1.050 356 K CA 1.957 58.237 56.287 -0.012 0.000 0.934 356 K CB -0.188 32.333 32.500 0.034 0.000 0.718 356 K HN 0.412 nan 8.250 nan 0.000 0.443 357 K N -0.248 120.163 120.400 0.018 0.000 2.103 357 K HA -0.205 4.115 4.320 0.001 0.000 0.207 357 K C 2.104 178.755 176.600 0.084 0.000 1.048 357 K CA 1.755 58.045 56.287 0.005 0.000 0.930 357 K CB -0.639 31.800 32.500 -0.101 0.000 0.716 357 K HN 0.234 nan 8.250 nan 0.000 0.444 358 F N 1.690 121.661 119.950 0.034 0.000 2.126 358 F HA -0.123 4.405 4.527 0.001 0.000 0.299 358 F C 1.884 177.682 175.800 -0.004 0.000 1.096 358 F CA 1.311 59.353 58.000 0.070 0.000 1.255 358 F CB -0.013 39.029 39.000 0.070 0.000 0.997 358 F HN -0.063 nan 8.300 nan 0.000 0.479 359 L N -0.101 121.308 121.223 0.310 0.000 2.109 359 L HA -0.193 4.148 4.340 0.001 0.000 0.207 359 L C 2.451 179.353 176.870 0.054 0.000 1.086 359 L CA 1.206 56.167 54.840 0.200 0.000 0.760 359 L CB -0.564 41.593 42.059 0.164 0.000 0.910 359 L HN 0.208 nan 8.230 nan 0.000 0.437 360 Q N -1.437 118.377 119.800 0.024 0.000 2.172 360 Q HA -0.164 4.177 4.340 0.001 0.000 0.200 360 Q C 2.411 178.376 176.000 -0.058 0.000 0.964 360 Q CA 1.477 57.271 55.803 -0.015 0.000 0.855 360 Q CB -0.270 28.459 28.738 -0.015 0.000 0.918 360 Q HN 0.553 nan 8.270 nan 0.000 0.444 361 C N 0.935 120.183 119.300 -0.087 0.000 2.450 361 C HA 0.046 4.507 4.460 0.001 0.000 0.279 361 C C 1.542 176.420 174.990 -0.187 0.000 1.335 361 C CA -0.622 58.317 59.018 -0.130 0.000 1.749 361 C CB -0.903 26.756 27.740 -0.133 0.000 1.963 361 C HN 0.478 nan 8.230 nan 0.000 0.501 362 L N 1.465 122.561 121.223 -0.213 0.000 2.578 362 L HA 0.326 4.667 4.340 0.001 0.000 0.279 362 L C 1.234 178.040 176.870 -0.108 0.000 1.227 362 L CA 1.389 56.122 54.840 -0.178 0.000 0.900 362 L CB 0.312 42.316 42.059 -0.092 0.000 1.144 362 L HN 0.610 nan 8.230 nan 0.000 0.496 363 G N 3.074 111.816 108.800 -0.096 0.000 2.225 363 G HA2 -0.304 3.657 3.960 0.001 0.000 0.254 363 G HA3 -0.304 3.657 3.960 0.001 0.000 0.254 363 G C 1.353 176.175 174.900 -0.130 0.000 0.988 363 G CA 0.360 45.413 45.100 -0.078 0.000 0.625 363 G HN 0.690 nan 8.290 nan 0.000 0.527 364 R N -0.120 120.266 120.500 -0.191 0.000 2.103 364 R HA -0.051 4.290 4.340 0.001 0.000 0.234 364 R C 1.947 177.922 176.300 -0.542 0.000 1.132 364 R CA 2.496 58.364 56.100 -0.386 0.000 0.925 364 R CB -0.635 29.413 30.300 -0.421 0.000 0.842 364 R HN 0.596 nan 8.270 nan 0.000 0.430 365 Y N -2.207 118.062 120.300 -0.050 0.000 2.426 365 Y HA 0.404 4.954 4.550 0.001 0.000 0.249 365 Y C 1.046 176.936 175.900 -0.017 0.000 1.103 365 Y CA 0.283 58.364 58.100 -0.031 0.000 1.256 365 Y CB 1.045 39.486 38.460 -0.033 0.000 1.208 365 Y HN 0.220 nan 8.280 nan 0.000 0.519 366 G N -0.365 108.482 108.800 0.078 0.000 2.561 366 G HA2 0.051 4.011 3.960 0.001 0.000 0.310 366 G HA3 0.051 4.011 3.960 0.001 0.000 0.310 366 G C 0.003 174.911 174.900 0.013 0.000 1.292 366 G CA -0.176 44.957 45.100 0.054 0.000 0.811 366 G HN -0.007 nan 8.290 nan 0.000 0.482 367 N N -0.667 118.047 118.700 0.024 0.000 2.166 367 N HA -0.076 4.664 4.740 0.001 0.000 0.186 367 N C 1.196 176.703 175.510 -0.006 0.000 1.019 367 N CA 2.032 55.094 53.050 0.020 0.000 0.856 367 N CB -0.621 37.892 38.487 0.044 0.000 0.993 367 N HN 0.797 nan 8.380 nan 0.000 0.426 368 T N -2.443 112.096 114.554 -0.026 0.000 2.910 368 T HA 0.389 4.739 4.350 0.001 0.000 0.279 368 T C -2.250 172.261 174.700 -0.315 0.000 0.989 368 T CA -1.719 60.304 62.100 -0.129 0.000 0.968 368 T CB 2.398 71.251 68.868 -0.025 0.000 1.135 368 T HN -0.091 nan 8.240 nan 0.000 0.562 369 P HA 0.291 nan 4.420 nan 0.000 0.261 369 P C -0.734 176.073 177.300 -0.822 0.000 1.352 369 P CA -0.238 62.349 63.100 -0.855 0.000 0.891 369 P CB -0.277 30.675 31.700 -1.247 0.000 1.383 370 F N -0.059 119.801 119.950 -0.151 0.000 2.538 370 F HA 0.516 5.043 4.527 0.001 0.000 0.325 370 F C 0.574 176.369 175.800 -0.009 0.000 1.066 370 F CA -1.293 56.637 58.000 -0.116 0.000 0.946 370 F CB 1.884 40.799 39.000 -0.142 0.000 1.199 370 F HN -0.364 nan 8.300 nan 0.000 0.473 371 L N 1.878 123.237 121.223 0.227 0.000 2.354 371 L HA 0.562 4.902 4.340 0.001 0.000 0.264 371 L C -1.589 175.459 176.870 0.296 0.000 1.008 371 L CA -0.926 54.017 54.840 0.171 0.000 0.819 371 L CB 2.749 44.769 42.059 -0.066 0.000 1.339 371 L HN 0.535 nan 8.230 nan 0.000 0.420 372 F N 4.021 124.088 119.950 0.194 0.000 2.547 372 F HA 0.554 5.082 4.527 0.001 0.000 0.316 372 F C -2.399 173.542 175.800 0.235 0.000 1.121 372 F CA -2.157 55.955 58.000 0.187 0.000 0.911 372 F CB 2.250 41.306 39.000 0.094 0.000 1.179 372 F HN 0.114 nan 8.300 nan 0.000 0.443 373 P HA 0.102 nan 4.420 nan 0.000 0.276 373 P C -0.516 176.501 177.300 -0.473 0.000 1.253 373 P CA -0.179 62.587 63.100 -0.555 0.000 0.766 373 P CB 1.114 32.511 31.700 -0.504 0.000 0.845 374 L N 5.745 126.786 121.223 -0.303 0.000 2.593 374 L HA -0.109 4.231 4.340 0.001 0.000 0.287 374 L C 1.144 177.971 176.870 -0.071 0.000 1.243 374 L CA 1.107 55.835 54.840 -0.186 0.000 0.890 374 L CB -1.390 40.536 42.059 -0.221 0.000 1.134 374 L HN 0.485 nan 8.230 nan 0.000 0.502 375 Y N 0.452 120.724 120.300 -0.047 0.000 4.936 375 Y HA -0.151 4.399 4.550 0.001 0.000 0.266 375 Y C 1.080 176.961 175.900 -0.031 0.000 0.909 375 Y CA 1.017 59.092 58.100 -0.042 0.000 1.828 375 Y CB -1.629 36.775 38.460 -0.093 0.000 1.283 375 Y HN 1.073 nan 8.280 nan 0.000 0.511 376 G N -0.349 108.465 108.800 0.024 0.000 2.629 376 G HA2 -0.088 3.873 3.960 0.001 0.000 0.686 376 G HA3 -0.088 3.873 3.960 0.001 0.000 0.686 376 G C 0.003 174.771 174.900 -0.220 0.000 1.232 376 G CA -0.269 44.802 45.100 -0.048 0.000 0.803 376 G HN 0.025 nan 8.290 nan 0.000 0.638 377 Q N 0.106 119.785 119.800 -0.202 0.000 2.248 377 Q HA -0.118 4.223 4.340 0.001 0.000 0.208 377 Q C 2.718 178.730 176.000 0.021 0.000 0.984 377 Q CA 2.130 57.880 55.803 -0.087 0.000 0.875 377 Q CB -0.510 28.256 28.738 0.047 0.000 0.910 377 Q HN 1.248 nan 8.270 nan 0.000 0.433 378 G N 0.948 109.760 108.800 0.021 0.000 2.586 378 G HA2 -0.209 3.751 3.960 0.001 0.000 0.215 378 G HA3 -0.209 3.751 3.960 0.001 0.000 0.215 378 G C 1.197 176.093 174.900 -0.008 0.000 1.128 378 G CA 0.336 45.450 45.100 0.023 0.000 0.774 378 G HN 0.267 nan 8.290 nan 0.000 0.543 379 E N 0.193 120.368 120.200 -0.040 0.000 2.250 379 E HA 0.079 4.429 4.350 0.001 0.000 0.192 379 E C 2.622 179.190 176.600 -0.054 0.000 0.986 379 E CA -0.097 56.257 56.400 -0.077 0.000 0.849 379 E CB -0.124 29.507 29.700 -0.115 0.000 0.797 379 E HN 0.440 nan 8.360 nan 0.000 0.482 380 L N 0.971 122.194 121.223 0.001 0.000 2.043 380 L HA -0.163 4.178 4.340 0.001 0.000 0.212 380 L C -0.437 176.501 176.870 0.113 0.000 1.075 380 L CA 1.559 56.441 54.840 0.071 0.000 0.752 380 L CB -1.849 40.286 42.059 0.127 0.000 0.891 380 L HN 0.095 nan 8.230 nan 0.000 0.432 381 P HA -0.158 nan 4.420 nan 0.000 0.217 381 P C 1.527 178.828 177.300 0.002 0.000 1.150 381 P CA 1.182 64.314 63.100 0.053 0.000 0.832 381 P CB 0.031 31.753 31.700 0.036 0.000 0.787 382 Q N -1.428 118.303 119.800 -0.115 0.000 2.167 382 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 382 Q C 2.125 177.952 176.000 -0.288 0.000 0.970 382 Q CA 1.210 56.817 55.803 -0.327 0.000 0.855 382 Q CB -0.827 27.686 28.738 -0.375 0.000 0.911 382 Q HN 0.264 nan 8.270 nan 0.000 0.438 383 C N -0.064 119.131 119.300 -0.175 0.000 2.413 383 C HA -0.143 4.317 4.460 0.001 0.000 0.276 383 C C 2.295 177.183 174.990 -0.170 0.000 1.236 383 C CA 0.695 59.627 59.018 -0.143 0.000 1.735 383 C CB -1.020 26.641 27.740 -0.131 0.000 2.031 383 C HN 0.448 nan 8.230 nan 0.000 0.474 384 F N 0.031 119.968 119.950 -0.020 0.000 2.146 384 F HA -0.125 4.403 4.527 0.001 0.000 0.298 384 F C 2.671 178.465 175.800 -0.010 0.000 1.096 384 F CA 1.460 59.449 58.000 -0.019 0.000 1.275 384 F CB -0.783 38.182 39.000 -0.058 0.000 1.008 384 F HN 0.211 nan 8.300 nan 0.000 0.480 385 C N -0.111 119.245 119.300 0.094 0.000 2.413 385 C HA -0.194 4.267 4.460 0.001 0.000 0.277 385 C C 2.880 177.774 174.990 -0.159 0.000 1.265 385 C CA 1.103 60.133 59.018 0.019 0.000 1.752 385 C CB -1.154 26.403 27.740 -0.305 0.000 1.998 385 C HN 0.419 nan 8.230 nan 0.000 0.489 386 R N 0.484 120.826 120.500 -0.262 0.000 2.081 386 R HA -0.162 4.179 4.340 0.001 0.000 0.235 386 R C 2.291 178.568 176.300 -0.039 0.000 1.131 386 R CA 1.848 57.770 56.100 -0.296 0.000 0.960 386 R CB -0.440 29.517 30.300 -0.572 0.000 0.856 386 R HN 0.582 nan 8.270 nan 0.000 0.436 387 M N 0.094 119.756 119.600 0.104 0.000 2.080 387 M HA -0.251 4.229 4.480 0.001 0.000 0.260 387 M C 2.484 178.940 176.300 0.259 0.000 1.068 387 M CA 2.139 57.572 55.300 0.221 0.000 1.109 387 M CB -0.438 32.247 32.600 0.141 0.000 1.342 387 M HN 0.444 nan 8.290 nan 0.000 0.405 388 C N 0.678 120.112 119.300 0.223 0.000 2.413 388 C HA -0.109 4.352 4.460 0.001 0.000 0.276 388 C C 2.894 178.079 174.990 0.326 0.000 1.236 388 C CA 1.486 60.669 59.018 0.276 0.000 1.735 388 C CB -1.430 26.513 27.740 0.339 0.000 2.031 388 C HN 0.713 nan 8.230 nan 0.000 0.474 389 A N -0.000 123.005 122.820 0.308 0.000 1.877 389 A HA -0.079 4.242 4.320 0.001 0.000 0.216 389 A C 2.349 180.013 177.584 0.132 0.000 1.186 389 A CA 2.273 54.459 52.037 0.247 0.000 0.620 389 A CB -1.051 17.975 19.000 0.045 0.000 0.822 389 A HN 0.504 nan 8.150 nan 0.000 0.443 390 V N -1.525 118.440 119.914 0.085 0.000 2.453 390 V HA -0.247 3.874 4.120 0.001 0.000 0.252 390 V C 1.770 177.776 176.094 -0.147 0.000 1.068 390 V CA 1.780 64.064 62.300 -0.027 0.000 1.070 390 V CB -0.875 30.947 31.823 -0.002 0.000 0.664 390 V HN 0.555 nan 8.190 nan 0.000 0.461 391 F N 0.017 120.000 119.950 0.055 0.000 2.660 391 F HA 0.490 5.017 4.527 0.001 0.000 0.297 391 F C 1.604 177.441 175.800 0.062 0.000 1.132 391 F CA 0.678 58.708 58.000 0.050 0.000 1.372 391 F CB 0.325 39.350 39.000 0.042 0.000 1.003 391 F HN 0.216 nan 8.300 nan 0.000 0.524 392 G N -0.529 108.359 108.800 0.146 0.000 2.201 392 G HA2 -0.184 3.777 3.960 0.001 0.000 0.212 392 G HA3 -0.184 3.777 3.960 0.001 0.000 0.212 392 G C 0.763 175.765 174.900 0.170 0.000 0.994 392 G CA -0.437 44.744 45.100 0.134 0.000 0.644 392 G HN 0.688 nan 8.290 nan 0.000 0.508 393 G N 0.077 108.997 108.800 0.201 0.000 2.414 393 G HA2 0.453 4.413 3.960 0.001 0.000 0.236 393 G HA3 0.453 4.413 3.960 0.001 0.000 0.236 393 G C 0.089 175.096 174.900 0.178 0.000 1.293 393 G CA 0.051 45.253 45.100 0.170 0.000 0.869 393 G HN 0.641 nan 8.290 nan 0.000 0.556 394 I N 1.319 121.910 120.570 0.035 0.000 2.377 394 I HA 0.267 4.437 4.170 0.001 0.000 0.293 394 I C -0.784 175.223 176.117 -0.185 0.000 0.987 394 I CA -0.614 60.716 61.300 0.050 0.000 1.185 394 I CB 1.517 39.596 38.000 0.132 0.000 1.341 394 I HN 0.384 nan 8.210 nan 0.000 0.455 395 Y N 4.418 124.742 120.300 0.040 0.000 2.360 395 Y HA 0.429 4.979 4.550 0.001 0.000 0.337 395 Y C -0.211 175.678 175.900 -0.019 0.000 1.039 395 Y CA -0.340 57.778 58.100 0.030 0.000 1.109 395 Y CB 1.782 40.308 38.460 0.110 0.000 1.201 395 Y HN 0.440 nan 8.280 nan 0.000 0.458 396 C N 5.533 124.832 119.300 -0.003 0.000 2.660 396 C HA 0.462 4.922 4.460 0.001 0.000 0.336 396 C C -0.223 174.760 174.990 -0.013 0.000 1.058 396 C CA -1.284 57.724 59.018 -0.017 0.000 1.368 396 C CB -0.773 26.844 27.740 -0.204 0.000 1.884 396 C HN 0.723 nan 8.230 nan 0.000 0.454 397 L N 2.720 123.931 121.223 -0.020 0.000 2.439 397 L HA 0.503 4.843 4.340 0.001 0.000 0.259 397 L C 1.043 177.922 176.870 0.015 0.000 1.129 397 L CA -0.296 54.482 54.840 -0.103 0.000 0.803 397 L CB 0.486 42.415 42.059 -0.217 0.000 1.161 397 L HN 0.727 nan 8.230 nan 0.000 0.462 398 R N -0.433 120.058 120.500 -0.014 0.000 3.758 398 R HA -0.250 4.090 4.340 0.001 0.000 0.299 398 R C -0.468 175.894 176.300 0.104 0.000 1.182 398 R CA 0.625 56.744 56.100 0.031 0.000 0.809 398 R CB -2.216 28.108 30.300 0.041 0.000 1.249 398 R HN 0.587 nan 8.270 nan 0.000 0.497 399 H N 0.254 119.329 119.070 0.008 0.000 2.860 399 H HA 0.380 4.937 4.556 0.001 0.000 0.312 399 H C -0.338 174.973 175.328 -0.028 0.000 0.995 399 H CA -0.098 55.967 56.048 0.029 0.000 1.311 399 H CB 0.904 30.716 29.762 0.083 0.000 1.478 399 H HN 0.260 nan 8.280 nan 0.000 0.508 400 S N 3.269 118.983 115.700 0.023 0.000 2.651 400 S HA 0.562 5.032 4.470 0.001 0.000 0.291 400 S C -0.510 174.103 174.600 0.021 0.000 1.141 400 S CA -0.850 57.376 58.200 0.043 0.000 1.027 400 S CB 1.983 65.189 63.200 0.009 0.000 1.043 400 S HN 0.294 nan 8.310 nan 0.000 0.530 401 V N 2.918 122.844 119.914 0.020 0.000 2.472 401 V HA 0.293 4.413 4.120 0.001 0.000 0.290 401 V C 0.757 176.795 176.094 -0.092 0.000 1.037 401 V CA -0.554 61.735 62.300 -0.018 0.000 0.908 401 V CB 1.526 33.337 31.823 -0.021 0.000 0.985 401 V HN 0.938 nan 8.190 nan 0.000 0.454 402 Q N 2.175 121.873 119.800 -0.169 0.000 2.061 402 Q HA 0.081 4.421 4.340 0.001 0.000 0.195 402 Q C 0.679 176.365 176.000 -0.524 0.000 0.967 402 Q CA 1.226 56.822 55.803 -0.345 0.000 0.829 402 Q CB 0.209 28.681 28.738 -0.443 0.000 0.900 402 Q HN 0.968 nan 8.270 nan 0.000 0.450 403 C N -2.206 116.800 119.300 -0.491 0.000 3.332 403 C HA 0.739 5.200 4.460 0.001 0.000 0.329 403 C C -1.193 173.627 174.990 -0.284 0.000 1.434 403 C CA -1.445 57.281 59.018 -0.488 0.000 1.314 403 C CB 0.297 27.517 27.740 -0.866 0.000 1.664 403 C HN 0.142 nan 8.230 nan 0.000 0.457 404 L N 1.597 122.663 121.223 -0.262 0.000 2.322 404 L HA 0.710 5.051 4.340 0.001 0.000 0.279 404 L C 0.042 176.786 176.870 -0.210 0.000 1.036 404 L CA -0.335 54.352 54.840 -0.255 0.000 0.807 404 L CB 1.676 43.565 42.059 -0.285 0.000 1.226 404 L HN 0.700 nan 8.230 nan 0.000 0.433 405 V N 3.732 123.524 119.914 -0.202 0.000 2.347 405 V HA 0.497 4.617 4.120 0.001 0.000 0.280 405 V C -0.233 175.774 176.094 -0.144 0.000 1.021 405 V CA -0.673 61.560 62.300 -0.112 0.000 0.847 405 V CB 1.739 33.537 31.823 -0.042 0.000 0.990 405 V HN 0.441 nan 8.190 nan 0.000 0.444 406 V N 3.449 123.305 119.914 -0.097 0.000 2.459 406 V HA 0.357 4.478 4.120 0.001 0.000 0.295 406 V C -0.180 175.887 176.094 -0.045 0.000 1.029 406 V CA -0.727 61.518 62.300 -0.091 0.000 0.874 406 V CB 2.072 33.842 31.823 -0.088 0.000 0.985 406 V HN 0.866 nan 8.190 nan 0.000 0.438 407 D N 3.303 123.680 120.400 -0.039 0.000 2.358 407 D HA 0.142 4.782 4.640 0.001 0.000 0.258 407 D C 1.136 177.427 176.300 -0.015 0.000 1.223 407 D CA 0.244 54.234 54.000 -0.017 0.000 0.886 407 D CB 1.000 41.794 40.800 -0.011 0.000 1.120 407 D HN 0.457 nan 8.370 nan 0.000 0.482 408 K N 2.328 122.724 120.400 -0.006 0.000 2.152 408 K HA -0.140 4.181 4.320 0.001 0.000 0.206 408 K C 1.381 177.978 176.600 -0.004 0.000 1.048 408 K CA 0.927 57.212 56.287 -0.004 0.000 0.933 408 K CB 0.308 32.810 32.500 0.002 0.000 0.721 408 K HN 0.469 nan 8.250 nan 0.000 0.447 409 E N 0.204 120.403 120.200 -0.002 0.000 2.011 409 E HA -0.104 4.247 4.350 0.001 0.000 0.191 409 E C 2.163 178.761 176.600 -0.003 0.000 0.980 409 E CA 1.620 58.019 56.400 -0.001 0.000 0.814 409 E CB -0.423 29.278 29.700 0.002 0.000 0.775 409 E HN 0.275 nan 8.360 nan 0.000 0.454 410 S N 0.153 115.851 115.700 -0.003 0.000 2.436 410 S HA -0.030 4.440 4.470 0.001 0.000 0.228 410 S C 0.822 175.416 174.600 -0.010 0.000 1.014 410 S CA 0.389 58.587 58.200 -0.004 0.000 0.950 410 S CB 0.124 63.323 63.200 -0.001 0.000 0.784 410 S HN 0.091 nan 8.310 nan 0.000 0.504 411 R N -0.072 120.418 120.500 -0.016 0.000 3.919 411 R HA -0.057 4.284 4.340 0.001 0.000 0.412 411 R C -0.563 175.713 176.300 -0.039 0.000 1.102 411 R CA 0.969 57.054 56.100 -0.026 0.000 1.082 411 R CB -2.483 27.805 30.300 -0.019 0.000 1.671 411 R HN 0.569 nan 8.270 nan 0.000 0.540 412 K N -0.069 120.309 120.400 -0.036 0.000 2.106 412 K HA 0.384 4.705 4.320 0.001 0.000 0.246 412 K C 0.157 176.709 176.600 -0.080 0.000 0.987 412 K CA -0.451 55.809 56.287 -0.045 0.000 0.904 412 K CB 1.855 34.348 32.500 -0.011 0.000 1.071 412 K HN 0.127 nan 8.250 nan 0.000 0.453 413 C N 2.433 121.653 119.300 -0.132 0.000 2.585 413 C HA 0.155 4.615 4.460 0.001 0.000 0.406 413 C C 1.133 176.037 174.990 -0.142 0.000 1.312 413 C CA -0.101 58.734 59.018 -0.304 0.000 1.924 413 C CB -0.684 26.628 27.740 -0.712 0.000 2.578 413 C HN 0.784 nan 8.230 nan 0.000 0.580 414 K N 3.548 123.874 120.400 -0.124 0.000 2.287 414 K HA 0.459 4.779 4.320 0.001 0.000 0.199 414 K C 0.487 177.207 176.600 0.200 0.000 1.061 414 K CA 0.657 56.978 56.287 0.057 0.000 0.976 414 K CB 0.221 32.738 32.500 0.028 0.000 0.898 414 K HN 0.733 nan 8.250 nan 0.000 0.492 415 A N 0.656 123.518 122.820 0.070 0.000 2.467 415 A HA 0.521 4.842 4.320 0.001 0.000 0.301 415 A C -1.549 176.085 177.584 0.083 0.000 1.126 415 A CA -0.652 51.535 52.037 0.250 0.000 0.632 415 A CB 0.701 19.811 19.000 0.184 0.000 1.331 415 A HN -0.030 nan 8.150 nan 0.000 0.482 416 V N -1.875 118.155 119.914 0.193 0.000 3.046 416 V HA 0.903 5.024 4.120 0.001 0.000 0.316 416 V C -0.716 175.425 176.094 0.079 0.000 1.104 416 V CA -0.845 61.507 62.300 0.087 0.000 1.006 416 V CB 1.713 33.617 31.823 0.136 0.000 1.058 416 V HN 0.807 nan 8.190 nan 0.000 0.440 417 I N 2.897 123.484 120.570 0.030 0.000 2.439 417 I HA 0.409 4.580 4.170 0.001 0.000 0.283 417 I C -0.483 175.659 176.117 0.041 0.000 1.023 417 I CA -0.460 60.881 61.300 0.068 0.000 1.100 417 I CB 1.524 39.583 38.000 0.097 0.000 1.238 417 I HN 0.996 nan 8.210 nan 0.000 0.445 418 D N 4.657 125.119 120.400 0.103 0.000 2.398 418 D HA -0.021 4.619 4.640 0.001 0.000 0.264 418 D C 1.061 177.321 176.300 -0.067 0.000 1.263 418 D CA -0.358 53.685 54.000 0.073 0.000 1.037 418 D CB 0.482 41.465 40.800 0.306 0.000 1.101 418 D HN 0.635 nan 8.370 nan 0.000 0.551 419 Q N -1.133 118.473 119.800 -0.323 0.000 2.437 419 Q HA -0.063 4.278 4.340 0.001 0.000 0.210 419 Q C 0.646 176.316 176.000 -0.550 0.000 0.972 419 Q CA 0.973 56.480 55.803 -0.492 0.000 0.903 419 Q CB -0.502 27.801 28.738 -0.725 0.000 0.967 419 Q HN 0.534 nan 8.270 nan 0.000 0.486 420 F N 0.047 119.983 119.950 -0.024 0.000 2.641 420 F HA 0.442 4.970 4.527 0.001 0.000 0.302 420 F C 1.368 177.197 175.800 0.050 0.000 1.098 420 F CA 0.040 58.041 58.000 0.001 0.000 1.318 420 F CB 0.982 39.971 39.000 -0.019 0.000 1.035 420 F HN 0.217 nan 8.300 nan 0.000 0.551 421 G N 0.711 109.613 108.800 0.169 0.000 2.179 421 G HA2 -0.337 3.623 3.960 0.001 0.000 0.260 421 G HA3 -0.337 3.623 3.960 0.001 0.000 0.260 421 G C 0.253 175.254 174.900 0.170 0.000 0.977 421 G CA 0.011 45.212 45.100 0.168 0.000 0.641 421 G HN 0.430 nan 8.290 nan 0.000 0.533 422 Q N 0.468 120.387 119.800 0.198 0.000 2.304 422 Q HA 0.478 4.819 4.340 0.001 0.000 0.260 422 Q C 0.489 176.588 176.000 0.165 0.000 0.965 422 Q CA -0.502 55.410 55.803 0.182 0.000 0.898 422 Q CB 0.372 29.240 28.738 0.218 0.000 1.196 422 Q HN 0.482 nan 8.270 nan 0.000 0.402 423 R N 4.047 124.630 120.500 0.139 0.000 2.308 423 R HA 0.420 4.761 4.340 0.001 0.000 0.305 423 R C -0.571 175.814 176.300 0.141 0.000 1.053 423 R CA -0.076 56.102 56.100 0.129 0.000 0.957 423 R CB 0.732 31.096 30.300 0.107 0.000 1.022 423 R HN 0.589 nan 8.270 nan 0.000 0.461 424 I N 4.854 125.521 120.570 0.162 0.000 2.439 424 I HA 0.304 4.475 4.170 0.001 0.000 0.285 424 I C 0.014 176.258 176.117 0.211 0.000 1.021 424 I CA -0.643 60.772 61.300 0.191 0.000 1.091 424 I CB 1.658 39.788 38.000 0.217 0.000 1.242 424 I HN 0.428 nan 8.210 nan 0.000 0.439 425 I N 4.210 124.886 120.570 0.176 0.000 2.720 425 I HA 0.344 4.514 4.170 0.001 0.000 0.287 425 I C 0.566 176.764 176.117 0.134 0.000 1.090 425 I CA 0.403 61.806 61.300 0.171 0.000 1.384 425 I CB 1.532 39.594 38.000 0.102 0.000 1.420 425 I HN 0.583 nan 8.210 nan 0.000 0.575 426 S N 2.674 118.430 115.700 0.092 0.000 2.595 426 S HA 0.331 4.801 4.470 0.001 0.000 0.270 426 S C -0.029 174.449 174.600 -0.204 0.000 1.145 426 S CA -0.752 57.339 58.200 -0.181 0.000 0.825 426 S CB 1.612 64.428 63.200 -0.639 0.000 1.107 426 S HN 0.620 nan 8.310 nan 0.000 0.461 427 K N 0.433 120.641 120.400 -0.320 0.000 2.202 427 K HA 0.201 4.522 4.320 0.001 0.000 0.201 427 K C -0.012 176.202 176.600 -0.643 0.000 1.051 427 K CA 0.476 56.501 56.287 -0.437 0.000 0.977 427 K CB 0.043 32.202 32.500 -0.567 0.000 0.792 427 K HN 0.546 nan 8.250 nan 0.000 0.469 428 H N -0.868 118.068 119.070 -0.223 0.000 2.637 428 H HA 0.309 4.866 4.556 0.001 0.000 0.363 428 H C -1.176 173.902 175.328 -0.416 0.000 1.131 428 H CA -0.720 55.284 56.048 -0.073 0.000 1.183 428 H CB 1.263 31.039 29.762 0.023 0.000 1.637 428 H HN -0.134 nan 8.280 nan 0.000 0.531 429 F N 2.078 122.178 119.950 0.250 0.000 2.507 429 F HA 0.426 4.954 4.527 0.001 0.000 0.328 429 F C 0.092 175.994 175.800 0.170 0.000 1.136 429 F CA -0.563 57.508 58.000 0.117 0.000 0.930 429 F CB 1.647 40.659 39.000 0.020 0.000 1.166 429 F HN 0.222 nan 8.300 nan 0.000 0.436 430 I N 5.424 126.108 120.570 0.191 0.000 2.382 430 I HA 0.477 4.648 4.170 0.001 0.000 0.286 430 I C -0.754 175.400 176.117 0.062 0.000 1.002 430 I CA -0.463 60.921 61.300 0.140 0.000 1.135 430 I CB 1.434 39.456 38.000 0.037 0.000 1.288 430 I HN 0.462 nan 8.210 nan 0.000 0.448 431 I N 5.330 125.938 120.570 0.063 0.000 2.498 431 I HA 0.304 4.474 4.170 0.001 0.000 0.290 431 I C 0.014 176.170 176.117 0.066 0.000 1.032 431 I CA -0.774 60.541 61.300 0.024 0.000 1.073 431 I CB 2.186 40.194 38.000 0.015 0.000 1.251 431 I HN 0.515 nan 8.210 nan 0.000 0.426 432 E N 4.729 125.005 120.200 0.127 0.000 2.316 432 E HA -0.033 4.317 4.350 0.001 0.000 0.275 432 E C 0.517 177.276 176.600 0.265 0.000 1.029 432 E CA 0.251 56.788 56.400 0.230 0.000 0.871 432 E CB 1.201 31.099 29.700 0.330 0.000 1.022 432 E HN 0.752 nan 8.360 nan 0.000 0.418 433 D N 3.020 123.542 120.400 0.204 0.000 2.248 433 D HA -0.312 4.329 4.640 0.001 0.000 0.191 433 D C 1.620 178.038 176.300 0.198 0.000 1.013 433 D CA 2.785 56.913 54.000 0.213 0.000 0.883 433 D CB 0.107 41.088 40.800 0.301 0.000 0.915 433 D HN 0.452 nan 8.370 nan 0.000 0.448 434 S N -1.562 114.231 115.700 0.154 0.000 2.442 434 S HA -0.191 4.279 4.470 0.001 0.000 0.236 434 S C 1.633 176.205 174.600 -0.047 0.000 1.007 434 S CA 0.655 58.863 58.200 0.014 0.000 0.965 434 S CB -0.744 62.417 63.200 -0.065 0.000 0.773 434 S HN 0.478 nan 8.310 nan 0.000 0.504 435 Y N 1.460 121.798 120.300 0.063 0.000 2.490 435 Y HA 0.467 5.017 4.550 0.001 0.000 0.281 435 Y C 0.758 176.672 175.900 0.024 0.000 1.174 435 Y CA -0.431 57.691 58.100 0.037 0.000 1.295 435 Y CB -0.222 38.255 38.460 0.029 0.000 1.062 435 Y HN 0.214 nan 8.280 nan 0.000 0.522 436 L N 0.273 121.596 121.223 0.166 0.000 2.375 436 L HA 0.253 4.593 4.340 0.001 0.000 0.271 436 L C 0.806 177.743 176.870 0.112 0.000 1.107 436 L CA -0.811 54.103 54.840 0.124 0.000 0.806 436 L CB 0.992 43.133 42.059 0.138 0.000 1.146 436 L HN 0.061 nan 8.230 nan 0.000 0.447 437 S N 0.716 116.466 115.700 0.084 0.000 2.593 437 S HA 0.073 4.543 4.470 0.001 0.000 0.269 437 S C 0.763 175.424 174.600 0.102 0.000 1.334 437 S CA -0.561 57.681 58.200 0.072 0.000 1.015 437 S CB 1.227 64.453 63.200 0.043 0.000 0.912 437 S HN 0.623 nan 8.310 nan 0.000 0.541 438 E N 1.484 121.735 120.200 0.085 0.000 2.110 438 E HA -0.114 4.237 4.350 0.001 0.000 0.193 438 E C 1.806 178.456 176.600 0.084 0.000 0.988 438 E CA 1.244 57.700 56.400 0.094 0.000 0.804 438 E CB -0.298 29.444 29.700 0.070 0.000 0.745 438 E HN 0.656 nan 8.360 nan 0.000 0.458 439 N N -0.260 118.480 118.700 0.067 0.000 2.120 439 N HA -0.099 4.641 4.740 0.001 0.000 0.188 439 N C 1.543 177.093 175.510 0.066 0.000 1.024 439 N CA 1.596 54.679 53.050 0.056 0.000 0.852 439 N CB -0.074 38.441 38.487 0.046 0.000 1.003 439 N HN 0.167 nan 8.380 nan 0.000 0.424 440 T N -0.056 114.549 114.554 0.086 0.000 2.833 440 T HA -0.080 4.270 4.350 0.001 0.000 0.269 440 T C 1.730 176.531 174.700 0.169 0.000 1.054 440 T CA 0.796 62.968 62.100 0.119 0.000 1.135 440 T CB -0.061 68.883 68.868 0.127 0.000 0.869 440 T HN 0.375 nan 8.240 nan 0.000 0.466 441 C N 1.980 121.377 119.300 0.162 0.000 2.884 441 C HA 0.230 4.691 4.460 0.001 0.000 0.287 441 C C 2.694 177.687 174.990 0.006 0.000 1.310 441 C CA -0.383 58.705 59.018 0.117 0.000 1.725 441 C CB -1.421 26.477 27.740 0.262 0.000 2.060 441 C HN 0.680 nan 8.230 nan 0.000 0.618 442 S N 1.850 117.561 115.700 0.020 0.000 2.423 442 S HA -0.236 4.235 4.470 0.001 0.000 0.238 442 S C 1.627 176.197 174.600 -0.051 0.000 1.028 442 S CA 1.313 59.512 58.200 -0.002 0.000 1.000 442 S CB -0.369 62.837 63.200 0.011 0.000 0.797 442 S HN 0.749 nan 8.310 nan 0.000 0.487 443 R N 0.454 120.898 120.500 -0.093 0.000 2.312 443 R HA 0.302 4.643 4.340 0.001 0.000 0.205 443 R C -0.243 175.924 176.300 -0.222 0.000 0.904 443 R CA -0.054 55.970 56.100 -0.126 0.000 1.052 443 R CB 0.198 30.435 30.300 -0.105 0.000 1.014 443 R HN 0.268 nan 8.270 nan 0.000 0.503 444 V N 1.947 121.657 119.914 -0.340 0.000 2.673 444 V HA -0.046 4.075 4.120 0.001 0.000 0.303 444 V C 0.280 176.040 176.094 -0.557 0.000 1.046 444 V CA 0.317 62.273 62.300 -0.574 0.000 1.126 444 V CB 1.018 32.307 31.823 -0.891 0.000 0.934 444 V HN 0.098 nan 8.190 nan 0.000 0.487 445 Q N 3.670 123.190 119.800 -0.467 0.000 2.506 445 Q HA 0.399 4.739 4.340 0.001 0.000 0.242 445 Q C -0.975 174.885 176.000 -0.233 0.000 1.060 445 Q CA -0.079 55.559 55.803 -0.275 0.000 0.826 445 Q CB 0.572 29.226 28.738 -0.141 0.000 1.169 445 Q HN 0.660 nan 8.270 nan 0.000 0.521 446 Y N 0.715 121.014 120.300 -0.002 0.000 2.314 446 Y HA 0.388 4.939 4.550 0.001 0.000 0.334 446 Y C 0.983 176.892 175.900 0.015 0.000 1.266 446 Y CA -0.379 57.729 58.100 0.013 0.000 1.391 446 Y CB 1.050 39.526 38.460 0.027 0.000 1.306 446 Y HN 0.287 nan 8.280 nan 0.000 0.558 447 R N 0.607 121.229 120.500 0.204 0.000 2.875 447 R HA 0.456 4.796 4.340 0.001 0.000 0.251 447 R C -0.911 175.439 176.300 0.084 0.000 1.123 447 R CA -1.105 55.056 56.100 0.101 0.000 1.064 447 R CB 1.335 31.659 30.300 0.039 0.000 1.205 447 R HN 0.551 nan 8.270 nan 0.000 0.503 448 Q N 0.664 120.489 119.800 0.041 0.000 2.433 448 Q HA 0.505 4.845 4.340 0.001 0.000 0.279 448 Q C -0.849 175.145 176.000 -0.011 0.000 1.105 448 Q CA -0.663 55.158 55.803 0.031 0.000 0.815 448 Q CB 2.715 31.491 28.738 0.065 0.000 1.403 448 Q HN 0.476 nan 8.270 nan 0.000 0.435 449 I N 0.601 121.158 120.570 -0.022 0.000 2.433 449 I HA 0.316 4.486 4.170 0.001 0.000 0.292 449 I C -0.203 175.872 176.117 -0.069 0.000 1.001 449 I CA -0.592 60.672 61.300 -0.060 0.000 1.119 449 I CB 2.061 40.011 38.000 -0.084 0.000 1.289 449 I HN 0.274 nan 8.210 nan 0.000 0.438 450 S N 6.135 121.796 115.700 -0.067 0.000 2.438 450 S HA 0.522 4.993 4.470 0.001 0.000 0.293 450 S C -0.294 174.209 174.600 -0.162 0.000 1.141 450 S CA -0.768 57.388 58.200 -0.072 0.000 1.080 450 S CB 0.617 63.822 63.200 0.008 0.000 0.978 450 S HN 0.390 nan 8.310 nan 0.000 0.479 451 R N 1.479 121.769 120.500 -0.349 0.000 2.854 451 R HA 0.862 5.203 4.340 0.001 0.000 0.271 451 R C -0.917 175.158 176.300 -0.374 0.000 0.996 451 R CA -0.852 54.957 56.100 -0.485 0.000 0.961 451 R CB 1.961 31.620 30.300 -1.068 0.000 1.182 451 R HN 0.647 nan 8.270 nan 0.000 0.479 452 A N 1.098 123.780 122.820 -0.230 0.000 2.488 452 A HA 0.559 4.880 4.320 0.001 0.000 0.295 452 A C -1.332 176.182 177.584 -0.117 0.000 1.045 452 A CA -0.594 51.292 52.037 -0.251 0.000 0.703 452 A CB 1.666 20.447 19.000 -0.365 0.000 1.271 452 A HN 0.298 nan 8.150 nan 0.000 0.400 453 V N 2.771 122.640 119.914 -0.075 0.000 2.540 453 V HA 0.671 4.792 4.120 0.001 0.000 0.302 453 V C -0.486 175.593 176.094 -0.026 0.000 1.035 453 V CA -0.375 61.898 62.300 -0.045 0.000 0.873 453 V CB 1.313 33.243 31.823 0.179 0.000 0.992 453 V HN 0.765 nan 8.190 nan 0.000 0.428 454 L N 5.213 126.390 121.223 -0.077 0.000 2.401 454 L HA 0.671 5.012 4.340 0.001 0.000 0.266 454 L C -0.938 175.949 176.870 0.029 0.000 0.991 454 L CA -0.602 54.213 54.840 -0.040 0.000 0.818 454 L CB 2.493 44.390 42.059 -0.269 0.000 1.321 454 L HN 0.443 nan 8.230 nan 0.000 0.413 455 I N 2.001 122.665 120.570 0.156 0.000 2.330 455 I HA 0.436 4.607 4.170 0.001 0.000 0.289 455 I C 0.290 176.463 176.117 0.093 0.000 1.001 455 I CA -0.142 61.262 61.300 0.173 0.000 1.193 455 I CB 1.844 39.969 38.000 0.209 0.000 1.345 455 I HN 0.727 nan 8.210 nan 0.000 0.461 456 T N 0.045 114.640 114.554 0.067 0.000 2.883 456 T HA 0.430 4.780 4.350 0.001 0.000 0.284 456 T C -0.025 174.789 174.700 0.191 0.000 1.041 456 T CA -0.670 61.460 62.100 0.050 0.000 1.007 456 T CB 1.937 70.742 68.868 -0.104 0.000 1.220 456 T HN 0.595 nan 8.240 nan 0.000 0.552 457 D N -1.917 118.604 120.400 0.202 0.000 2.479 457 D HA 0.445 5.085 4.640 0.001 0.000 0.218 457 D C 0.524 176.974 176.300 0.249 0.000 1.177 457 D CA -0.419 53.718 54.000 0.229 0.000 0.830 457 D CB 0.152 41.062 40.800 0.183 0.000 1.014 457 D HN 0.989 nan 8.370 nan 0.000 0.503 458 G N -0.952 107.960 108.800 0.187 0.000 2.632 458 G HA2 0.405 4.366 3.960 0.001 0.000 0.292 458 G HA3 0.405 4.366 3.960 0.001 0.000 0.292 458 G C -1.299 173.358 174.900 -0.405 0.000 1.465 458 G CA -0.695 44.408 45.100 0.006 0.000 0.824 458 G HN 0.097 nan 8.290 nan 0.000 0.509 459 S N -1.061 114.271 115.700 -0.613 0.000 2.585 459 S HA 0.248 4.718 4.470 0.001 0.000 0.273 459 S C 1.888 176.353 174.600 -0.225 0.000 1.339 459 S CA 0.128 57.955 58.200 -0.622 0.000 1.028 459 S CB 1.165 64.133 63.200 -0.386 0.000 0.906 459 S HN 1.689 nan 8.310 nan 0.000 0.528 460 V N 2.225 122.047 119.914 -0.155 0.000 3.078 460 V HA 0.251 4.371 4.120 0.001 0.000 0.265 460 V C 0.485 176.529 176.094 -0.083 0.000 1.122 460 V CA 0.896 63.109 62.300 -0.144 0.000 1.141 460 V CB -1.044 30.691 31.823 -0.147 0.000 0.735 460 V HN 0.603 nan 8.190 nan 0.000 0.498 461 L N 2.942 124.129 121.223 -0.059 0.000 2.529 461 L HA 0.532 4.872 4.340 0.001 0.000 0.260 461 L C 0.067 176.928 176.870 -0.015 0.000 0.997 461 L CA -0.918 53.912 54.840 -0.017 0.000 0.885 461 L CB 1.181 43.248 42.059 0.015 0.000 1.185 461 L HN 0.392 nan 8.230 nan 0.000 0.442 462 R N 2.167 122.659 120.500 -0.013 0.000 2.697 462 R HA 0.494 4.834 4.340 0.001 0.000 0.265 462 R C -0.548 175.764 176.300 0.021 0.000 1.009 462 R CA 0.604 56.706 56.100 0.004 0.000 1.099 462 R CB -0.551 29.755 30.300 0.010 0.000 0.965 462 R HN 0.721 nan 8.270 nan 0.000 0.428 463 T N -2.815 111.761 114.554 0.037 0.000 2.693 463 T HA 0.177 4.528 4.350 0.001 0.000 0.304 463 T C 0.390 175.120 174.700 0.049 0.000 1.471 463 T CA -0.269 61.855 62.100 0.042 0.000 0.993 463 T CB 1.368 70.265 68.868 0.048 0.000 1.554 463 T HN 0.525 nan 8.240 nan 0.000 0.496 464 D N 1.133 121.559 120.400 0.043 0.000 2.110 464 D HA 0.054 4.695 4.640 0.001 0.000 0.202 464 D C 1.319 177.648 176.300 0.049 0.000 0.975 464 D CA 0.725 54.750 54.000 0.041 0.000 0.839 464 D CB -0.802 40.016 40.800 0.030 0.000 0.996 464 D HN 0.850 nan 8.370 nan 0.000 0.464 465 A N 2.425 125.274 122.820 0.049 0.000 2.785 465 A HA 0.065 4.386 4.320 0.001 0.000 0.294 465 A C 0.947 178.578 177.584 0.079 0.000 1.597 465 A CA -0.012 52.056 52.037 0.052 0.000 1.283 465 A CB -0.362 18.665 19.000 0.046 0.000 1.088 465 A HN 0.289 nan 8.150 nan 0.000 0.568 466 D N 1.506 121.960 120.400 0.090 0.000 2.218 466 D HA -0.156 4.485 4.640 0.001 0.000 0.204 466 D C 0.301 176.686 176.300 0.143 0.000 0.976 466 D CA 0.926 55.021 54.000 0.158 0.000 0.853 466 D CB -0.052 40.834 40.800 0.144 0.000 0.939 466 D HN 0.415 nan 8.370 nan 0.000 0.481 467 Q N 1.091 120.923 119.800 0.053 0.000 3.026 467 Q HA 0.233 4.573 4.340 0.001 0.000 0.258 467 Q C -0.370 175.659 176.000 0.047 0.000 1.388 467 Q CA 0.251 56.060 55.803 0.010 0.000 1.000 467 Q CB 0.131 28.855 28.738 -0.024 0.000 1.634 467 Q HN 0.534 nan 8.270 nan 0.000 0.571 468 Q N -0.308 119.555 119.800 0.104 0.000 2.423 468 Q HA 0.592 4.932 4.340 0.001 0.000 0.278 468 Q C -0.885 175.183 176.000 0.113 0.000 1.097 468 Q CA -0.874 54.990 55.803 0.102 0.000 0.809 468 Q CB 2.654 31.457 28.738 0.109 0.000 1.391 468 Q HN 0.103 nan 8.270 nan 0.000 0.428 469 V N 1.491 121.451 119.914 0.077 0.000 2.398 469 V HA 0.533 4.653 4.120 0.001 0.000 0.286 469 V C -0.515 175.618 176.094 0.065 0.000 1.026 469 V CA -0.245 62.081 62.300 0.043 0.000 0.868 469 V CB 1.630 33.451 31.823 -0.003 0.000 0.982 469 V HN 0.746 nan 8.190 nan 0.000 0.443 470 S N 4.470 120.204 115.700 0.057 0.000 2.599 470 S HA 0.745 5.215 4.470 0.001 0.000 0.287 470 S C -0.797 173.828 174.600 0.041 0.000 1.105 470 S CA -0.548 57.694 58.200 0.070 0.000 0.899 470 S CB 2.323 65.570 63.200 0.078 0.000 1.100 470 S HN 0.694 nan 8.310 nan 0.000 0.482 471 I N 2.321 122.925 120.570 0.057 0.000 2.498 471 I HA 0.662 4.832 4.170 0.001 0.000 0.290 471 I C -1.878 174.273 176.117 0.056 0.000 1.032 471 I CA -1.016 60.296 61.300 0.020 0.000 1.073 471 I CB 1.296 39.264 38.000 -0.052 0.000 1.251 471 I HN 0.584 nan 8.210 nan 0.000 0.426 472 L N 7.306 128.550 121.223 0.034 0.000 2.354 472 L HA 0.749 5.090 4.340 0.001 0.000 0.269 472 L C -0.802 176.077 176.870 0.014 0.000 1.005 472 L CA 0.120 54.983 54.840 0.038 0.000 0.819 472 L CB 2.286 44.351 42.059 0.010 0.000 1.311 472 L HN 0.698 nan 8.230 nan 0.000 0.423 473 T N 1.366 115.936 114.554 0.026 0.000 2.829 473 T HA 0.762 5.113 4.350 0.001 0.000 0.280 473 T C -0.807 173.880 174.700 -0.022 0.000 0.999 473 T CA -0.723 61.379 62.100 0.003 0.000 0.983 473 T CB 1.541 70.422 68.868 0.022 0.000 0.968 473 T HN 0.419 nan 8.240 nan 0.000 0.446 474 V N 4.089 123.966 119.914 -0.061 0.000 2.398 474 V HA 0.369 4.489 4.120 0.001 0.000 0.282 474 V C -2.504 173.532 176.094 -0.097 0.000 1.014 474 V CA -1.954 60.299 62.300 -0.078 0.000 0.838 474 V CB 1.214 32.956 31.823 -0.135 0.000 1.018 474 V HN 0.769 nan 8.190 nan 0.000 0.432 475 P HA 0.148 nan 4.420 nan 0.000 0.266 475 P C 0.019 177.258 177.300 -0.102 0.000 1.195 475 P CA 0.211 63.147 63.100 -0.274 0.000 0.768 475 P CB 0.568 32.082 31.700 -0.310 0.000 0.838 476 A N 2.514 125.281 122.820 -0.089 0.000 2.511 476 A HA 0.013 4.333 4.320 0.001 0.000 0.242 476 A C 0.896 178.463 177.584 -0.028 0.000 1.069 476 A CA 0.158 52.166 52.037 -0.048 0.000 0.763 476 A CB -0.353 18.604 19.000 -0.073 0.000 1.001 476 A HN 0.677 nan 8.150 nan 0.000 0.498 477 E N 0.937 121.124 120.200 -0.021 0.000 2.624 477 E HA 0.080 4.430 4.350 0.001 0.000 0.210 477 E C -0.468 176.121 176.600 -0.018 0.000 0.997 477 E CA -0.008 56.388 56.400 -0.007 0.000 0.999 477 E CB 0.172 29.875 29.700 0.006 0.000 1.040 477 E HN 0.824 nan 8.360 nan 0.000 0.469 478 E N 0.441 120.618 120.200 -0.038 0.000 2.412 478 E HA 0.359 4.709 4.350 0.001 0.000 0.279 478 E C -2.875 173.682 176.600 -0.073 0.000 0.984 478 E CA -2.468 53.905 56.400 -0.045 0.000 0.788 478 E CB 0.688 30.363 29.700 -0.041 0.000 1.277 478 E HN -0.126 nan 8.360 nan 0.000 0.455 479 P HA 0.157 nan 4.420 nan 0.000 0.267 479 P C 0.728 177.956 177.300 -0.121 0.000 1.205 479 P CA 1.134 64.186 63.100 -0.079 0.000 0.765 479 P CB 0.504 32.175 31.700 -0.047 0.000 0.828 480 G N 2.041 110.725 108.800 -0.193 0.000 2.199 480 G HA2 -0.220 3.741 3.960 0.001 0.000 0.254 480 G HA3 -0.220 3.741 3.960 0.001 0.000 0.254 480 G C 0.377 174.971 174.900 -0.510 0.000 0.982 480 G CA 0.105 45.040 45.100 -0.276 0.000 0.632 480 G HN 0.641 nan 8.290 nan 0.000 0.529 481 S N -0.157 115.287 115.700 -0.427 0.000 2.632 481 S HA 0.816 5.287 4.470 0.001 0.000 0.271 481 S C -0.213 174.009 174.600 -0.630 0.000 1.260 481 S CA -0.299 57.658 58.200 -0.406 0.000 1.010 481 S CB 0.805 63.916 63.200 -0.149 0.000 0.965 481 S HN 0.310 nan 8.310 nan 0.000 0.534 482 F N 0.552 120.511 119.950 0.015 0.000 2.575 482 F HA 0.648 5.176 4.527 0.001 0.000 0.330 482 F C 0.654 176.452 175.800 -0.003 0.000 1.056 482 F CA -1.167 56.843 58.000 0.018 0.000 0.964 482 F CB 0.744 39.758 39.000 0.023 0.000 1.258 482 F HN 0.578 nan 8.300 nan 0.000 0.484 483 A N 0.877 123.812 122.820 0.192 0.000 2.498 483 A HA 0.479 4.800 4.320 0.001 0.000 0.239 483 A C -0.618 177.007 177.584 0.068 0.000 1.068 483 A CA -0.299 51.774 52.037 0.060 0.000 0.766 483 A CB -0.054 18.976 19.000 0.049 0.000 1.003 483 A HN 0.518 nan 8.150 nan 0.000 0.497 484 V N 3.673 123.597 119.914 0.017 0.000 2.394 484 V HA 0.388 4.509 4.120 0.001 0.000 0.282 484 V C 0.604 176.697 176.094 -0.001 0.000 1.031 484 V CA -0.512 61.798 62.300 0.016 0.000 0.881 484 V CB 1.232 33.057 31.823 0.003 0.000 0.982 484 V HN 0.959 nan 8.190 nan 0.000 0.451 485 R N 4.013 124.516 120.500 0.006 0.000 2.312 485 R HA 0.671 5.011 4.340 0.001 0.000 0.311 485 R C -1.581 174.722 176.300 0.004 0.000 1.004 485 R CA -0.339 55.760 56.100 -0.003 0.000 0.902 485 R CB 1.495 31.789 30.300 -0.009 0.000 1.073 485 R HN 0.516 nan 8.270 nan 0.000 0.457 486 V N 7.161 127.076 119.914 0.002 0.000 2.407 486 V HA 0.389 4.509 4.120 0.001 0.000 0.291 486 V C -0.192 175.919 176.094 0.028 0.000 1.018 486 V CA -0.617 61.699 62.300 0.027 0.000 0.842 486 V CB 1.507 33.340 31.823 0.017 0.000 0.996 486 V HN 0.726 nan 8.190 nan 0.000 0.426 487 I N 4.025 124.625 120.570 0.050 0.000 2.378 487 I HA 0.460 4.630 4.170 0.001 0.000 0.291 487 I C 0.027 176.181 176.117 0.061 0.000 0.992 487 I CA -0.349 60.964 61.300 0.022 0.000 1.154 487 I CB 1.916 39.901 38.000 -0.025 0.000 1.315 487 I HN 0.636 nan 8.210 nan 0.000 0.448 488 E N 7.736 127.963 120.200 0.045 0.000 2.113 488 E HA 0.494 4.845 4.350 0.001 0.000 0.273 488 E C -1.512 175.124 176.600 0.059 0.000 0.924 488 E CA -0.603 55.853 56.400 0.093 0.000 0.764 488 E CB 1.109 30.878 29.700 0.115 0.000 1.104 488 E HN 0.521 nan 8.360 nan 0.000 0.406 489 L N 4.941 126.194 121.223 0.049 0.000 2.307 489 L HA 0.466 4.807 4.340 0.001 0.000 0.284 489 L C 0.312 177.191 176.870 0.015 0.000 1.023 489 L CA -1.167 53.635 54.840 -0.064 0.000 0.810 489 L CB 0.992 42.937 42.059 -0.190 0.000 1.231 489 L HN 0.701 nan 8.230 nan 0.000 0.423 490 C N -0.208 119.051 119.300 -0.069 0.000 2.345 490 C HA 0.394 4.854 4.460 0.001 0.000 0.369 490 C C 2.016 176.838 174.990 -0.279 0.000 1.273 490 C CA -0.171 58.668 59.018 -0.297 0.000 2.310 490 C CB 1.032 28.633 27.740 -0.232 0.000 2.219 490 C HN 0.954 nan 8.230 nan 0.000 0.587 491 S N 0.515 115.995 115.700 -0.365 0.000 2.419 491 S HA -0.151 4.319 4.470 0.001 0.000 0.233 491 S C 1.650 176.116 174.600 -0.223 0.000 1.016 491 S CA 1.642 59.667 58.200 -0.293 0.000 0.974 491 S CB -0.934 62.086 63.200 -0.300 0.000 0.786 491 S HN 0.825 nan 8.310 nan 0.000 0.492 492 S N 2.035 117.625 115.700 -0.183 0.000 2.400 492 S HA -0.104 4.367 4.470 0.001 0.000 0.232 492 S C 2.208 176.722 174.600 -0.144 0.000 1.025 492 S CA 1.647 59.761 58.200 -0.143 0.000 0.993 492 S CB -0.929 62.215 63.200 -0.094 0.000 0.808 492 S HN 0.952 nan 8.310 nan 0.000 0.478 493 T N -0.572 113.919 114.554 -0.104 0.000 3.025 493 T HA -0.040 4.311 4.350 0.001 0.000 0.270 493 T C 0.847 175.455 174.700 -0.153 0.000 1.126 493 T CA 0.793 62.877 62.100 -0.027 0.000 1.105 493 T CB -0.414 68.507 68.868 0.089 0.000 0.884 493 T HN 0.287 nan 8.240 nan 0.000 0.522 494 M N 0.899 120.354 119.600 -0.241 0.000 2.879 494 M HA -0.147 4.334 4.480 0.001 0.000 0.210 494 M C 0.838 177.033 176.300 -0.176 0.000 0.550 494 M CA 1.362 56.454 55.300 -0.348 0.000 0.732 494 M CB -3.462 28.621 32.600 -0.862 0.000 2.662 494 M HN 0.736 nan 8.290 nan 0.000 0.516 495 T N -2.891 111.612 114.554 -0.085 0.000 3.023 495 T HA 0.384 4.735 4.350 0.001 0.000 0.253 495 T C 0.726 175.373 174.700 -0.087 0.000 1.038 495 T CA 0.506 62.625 62.100 0.031 0.000 0.962 495 T CB 0.219 69.194 68.868 0.178 0.000 1.018 495 T HN 0.858 nan 8.240 nan 0.000 0.521 496 C N 1.167 120.260 119.300 -0.345 0.000 3.239 496 C HA 0.836 5.297 4.460 0.001 0.000 0.317 496 C C -0.005 174.469 174.990 -0.860 0.000 1.310 496 C CA -1.819 56.669 59.018 -0.884 0.000 1.371 496 C CB 1.059 28.532 27.740 -0.445 0.000 1.714 496 C HN 0.678 nan 8.230 nan 0.000 0.473 497 M N 1.313 120.189 119.600 -1.206 0.000 2.226 497 M HA 0.404 4.884 4.480 0.001 0.000 0.324 497 M C -0.058 176.036 176.300 -0.343 0.000 1.112 497 M CA 0.415 55.367 55.300 -0.580 0.000 1.176 497 M CB 0.263 32.629 32.600 -0.391 0.000 1.430 497 M HN 0.723 nan 8.290 nan 0.000 0.462 498 K N 1.126 121.388 120.400 -0.230 0.000 2.485 498 K HA 0.232 4.553 4.320 0.001 0.000 0.277 498 K C 0.934 177.460 176.600 -0.124 0.000 0.990 498 K CA 1.195 57.378 56.287 -0.173 0.000 0.994 498 K CB 0.236 32.662 32.500 -0.123 0.000 0.906 498 K HN 1.016 nan 8.250 nan 0.000 0.488 499 G N 1.226 109.963 108.800 -0.104 0.000 2.234 499 G HA2 -0.271 3.689 3.960 0.001 0.000 0.235 499 G HA3 -0.271 3.689 3.960 0.001 0.000 0.235 499 G C 0.257 175.167 174.900 0.017 0.000 0.997 499 G CA 0.352 45.436 45.100 -0.027 0.000 0.623 499 G HN 0.744 nan 8.290 nan 0.000 0.514 500 T N -2.199 112.329 114.554 -0.044 0.000 2.905 500 T HA 0.784 5.134 4.350 0.001 0.000 0.283 500 T C -0.718 173.949 174.700 -0.055 0.000 1.031 500 T CA -0.880 61.254 62.100 0.058 0.000 1.002 500 T CB 2.661 71.599 68.868 0.117 0.000 1.200 500 T HN 0.504 nan 8.240 nan 0.000 0.560 501 Y N -0.860 119.460 120.300 0.034 0.000 2.545 501 Y HA 0.700 5.250 4.550 0.001 0.000 0.348 501 Y C -0.919 175.004 175.900 0.039 0.000 1.002 501 Y CA -1.399 56.715 58.100 0.023 0.000 1.039 501 Y CB 2.144 40.632 38.460 0.046 0.000 1.271 501 Y HN 0.653 nan 8.280 nan 0.000 0.467 502 L N 3.067 124.394 121.223 0.173 0.000 2.316 502 L HA 0.692 5.032 4.340 0.001 0.000 0.280 502 L C -1.406 175.486 176.870 0.036 0.000 1.006 502 L CA -0.585 54.318 54.840 0.105 0.000 0.836 502 L CB 0.969 43.106 42.059 0.130 0.000 1.221 502 L HN 0.424 nan 8.230 nan 0.000 0.418 503 V N 4.830 124.714 119.914 -0.049 0.000 2.435 503 V HA 0.470 4.590 4.120 0.001 0.000 0.290 503 V C -0.229 175.777 176.094 -0.147 0.000 1.030 503 V CA -0.696 61.590 62.300 -0.023 0.000 0.881 503 V CB 1.343 33.177 31.823 0.019 0.000 0.983 503 V HN 0.605 nan 8.190 nan 0.000 0.445 504 H N 4.717 123.809 119.070 0.035 0.000 2.457 504 H HA 0.629 5.186 4.556 0.001 0.000 0.335 504 H C -1.193 174.137 175.328 0.004 0.000 1.115 504 H CA -0.569 55.493 56.048 0.024 0.000 1.219 504 H CB 2.246 32.023 29.762 0.026 0.000 1.471 504 H HN 0.331 nan 8.280 nan 0.000 0.491 505 L N 2.302 123.578 121.223 0.089 0.000 2.385 505 L HA 0.359 4.700 4.340 0.001 0.000 0.273 505 L C 0.014 176.886 176.870 0.004 0.000 0.990 505 L CA -0.264 54.598 54.840 0.037 0.000 0.821 505 L CB 2.177 44.244 42.059 0.013 0.000 1.279 505 L HN 0.604 nan 8.230 nan 0.000 0.412 506 T N 1.025 115.579 114.554 0.000 0.000 2.909 506 T HA 0.772 5.122 4.350 0.001 0.000 0.299 506 T C -1.077 173.619 174.700 -0.008 0.000 1.073 506 T CA -0.719 61.366 62.100 -0.026 0.000 0.999 506 T CB 1.813 70.662 68.868 -0.033 0.000 1.098 506 T HN 0.865 nan 8.240 nan 0.000 0.477 507 C N 1.632 120.924 119.300 -0.013 0.000 3.289 507 C HA 0.627 5.087 4.460 0.001 0.000 0.354 507 C C -0.763 174.218 174.990 -0.015 0.000 1.201 507 C CA -1.285 57.744 59.018 0.019 0.000 1.199 507 C CB -0.221 27.568 27.740 0.082 0.000 1.511 507 C HN 0.975 nan 8.230 nan 0.000 0.506 508 M N 3.566 123.110 119.600 -0.093 0.000 2.248 508 M HA 0.281 4.762 4.480 0.001 0.000 0.345 508 M C 0.851 177.151 176.300 0.000 0.000 1.243 508 M CA 0.792 55.929 55.300 -0.272 0.000 1.090 508 M CB 0.770 32.781 32.600 -0.982 0.000 1.683 508 M HN 0.850 nan 8.290 nan 0.000 0.450 509 S N 1.529 117.239 115.700 0.015 0.000 2.593 509 S HA 0.224 4.694 4.470 0.001 0.000 0.269 509 S C 0.609 175.350 174.600 0.235 0.000 1.334 509 S CA -0.846 57.425 58.200 0.118 0.000 1.015 509 S CB 1.341 64.583 63.200 0.070 0.000 0.912 509 S HN 0.769 nan 8.310 nan 0.000 0.541 510 S N 0.780 116.593 115.700 0.188 0.000 3.056 510 S HA 0.258 4.728 4.470 0.001 0.000 0.255 510 S C 0.456 175.101 174.600 0.076 0.000 1.079 510 S CA -0.049 58.246 58.200 0.158 0.000 0.810 510 S CB 0.304 63.563 63.200 0.099 0.000 0.810 510 S HN 0.566 nan 8.310 nan 0.000 0.477 511 K N 0.910 121.335 120.400 0.041 0.000 1.850 511 K HA 0.429 4.749 4.320 0.001 0.000 0.251 511 K C -0.459 176.107 176.600 -0.058 0.000 0.971 511 K CA -0.476 55.801 56.287 -0.017 0.000 0.853 511 K CB 0.126 32.604 32.500 -0.038 0.000 1.870 511 K HN 0.277 nan 8.250 nan 0.000 0.704 512 T N -0.957 113.500 114.554 -0.162 0.000 2.856 512 T HA 0.157 4.507 4.350 0.001 0.000 0.306 512 T C 1.258 175.925 174.700 -0.055 0.000 1.062 512 T CA 0.065 62.027 62.100 -0.230 0.000 1.083 512 T CB 1.086 69.737 68.868 -0.362 0.000 0.984 512 T HN 0.574 nan 8.240 nan 0.000 0.542 513 A N 1.706 124.544 122.820 0.029 0.000 1.892 513 A HA -0.161 4.160 4.320 0.001 0.000 0.218 513 A C 2.520 180.179 177.584 0.126 0.000 1.188 513 A CA 2.023 54.119 52.037 0.099 0.000 0.631 513 A CB -0.945 18.144 19.000 0.148 0.000 0.822 513 A HN 0.969 nan 8.150 nan 0.000 0.447 514 R N -0.220 120.280 120.500 -0.001 0.000 2.080 514 R HA -0.192 4.148 4.340 0.001 0.000 0.236 514 R C 2.098 178.297 176.300 -0.168 0.000 1.137 514 R CA 1.974 57.881 56.100 -0.321 0.000 0.943 514 R CB -0.348 29.683 30.300 -0.449 0.000 0.846 514 R HN 0.721 nan 8.270 nan 0.000 0.431 515 E N -0.242 119.892 120.200 -0.110 0.000 2.204 515 E HA -0.179 4.172 4.350 0.001 0.000 0.195 515 E C 1.294 177.880 176.600 -0.024 0.000 0.990 515 E CA 1.204 57.560 56.400 -0.072 0.000 0.821 515 E CB 0.011 29.668 29.700 -0.071 0.000 0.750 515 E HN 0.409 nan 8.360 nan 0.000 0.477 516 D N -0.313 120.093 120.400 0.009 0.000 2.249 516 D HA 0.024 4.665 4.640 0.001 0.000 0.205 516 D C 1.559 177.900 176.300 0.068 0.000 0.962 516 D CA 0.727 54.752 54.000 0.043 0.000 0.860 516 D CB 0.378 41.216 40.800 0.062 0.000 0.955 516 D HN 0.147 nan 8.370 nan 0.000 0.505 517 L N -0.546 120.747 121.223 0.117 0.000 2.803 517 L HA 0.241 4.581 4.340 0.001 0.000 0.246 517 L C 1.989 178.987 176.870 0.213 0.000 1.100 517 L CA -0.017 54.926 54.840 0.171 0.000 0.919 517 L CB 0.294 42.493 42.059 0.234 0.000 1.285 517 L HN -0.157 nan 8.230 nan 0.000 0.522 518 E N 1.064 121.380 120.200 0.194 0.000 2.085 518 E HA -0.269 4.082 4.350 0.001 0.000 0.194 518 E C 2.330 178.979 176.600 0.082 0.000 0.994 518 E CA 1.131 57.621 56.400 0.150 0.000 0.801 518 E CB 0.139 29.808 29.700 -0.053 0.000 0.743 518 E HN 0.161 nan 8.360 nan 0.000 0.453 519 R N 0.489 121.012 120.500 0.038 0.000 2.096 519 R HA -0.158 4.182 4.340 0.001 0.000 0.240 519 R C 2.150 178.461 176.300 0.019 0.000 1.139 519 R CA 1.623 57.734 56.100 0.018 0.000 0.952 519 R CB -0.758 29.547 30.300 0.007 0.000 0.854 519 R HN 0.211 nan 8.270 nan 0.000 0.436 520 V N 0.311 120.238 119.914 0.022 0.000 2.515 520 V HA -0.169 3.952 4.120 0.001 0.000 0.250 520 V C 2.558 178.659 176.094 0.013 0.000 1.058 520 V CA 1.319 63.606 62.300 -0.021 0.000 1.064 520 V CB -0.285 31.523 31.823 -0.025 0.000 0.675 520 V HN 0.070 nan 8.190 nan 0.000 0.461 521 V N -0.490 119.489 119.914 0.109 0.000 2.270 521 V HA -0.210 3.910 4.120 0.001 0.000 0.245 521 V C 2.520 178.722 176.094 0.181 0.000 1.043 521 V CA 1.614 64.042 62.300 0.214 0.000 1.014 521 V CB -0.695 31.276 31.823 0.246 0.000 0.645 521 V HN 0.472 nan 8.190 nan 0.000 0.447 522 Q N 0.096 119.955 119.800 0.099 0.000 2.364 522 Q HA -0.193 4.147 4.340 0.001 0.000 0.209 522 Q C 2.150 178.160 176.000 0.016 0.000 0.977 522 Q CA 1.220 57.052 55.803 0.047 0.000 0.885 522 Q CB -0.384 28.358 28.738 0.007 0.000 0.941 522 Q HN 0.649 nan 8.270 nan 0.000 0.464 523 K N 0.244 120.642 120.400 -0.002 0.000 2.296 523 K HA -0.002 4.319 4.320 0.001 0.000 0.200 523 K C 1.641 178.193 176.600 -0.080 0.000 1.048 523 K CA 0.417 56.695 56.287 -0.015 0.000 0.966 523 K CB 0.274 32.755 32.500 -0.031 0.000 0.754 523 K HN 0.148 nan 8.250 nan 0.000 0.466 524 L N -0.511 120.581 121.223 -0.219 0.000 2.537 524 L HA 0.270 4.610 4.340 0.001 0.000 0.224 524 L C -0.101 176.280 176.870 -0.815 0.000 1.065 524 L CA -0.196 54.305 54.840 -0.565 0.000 0.860 524 L CB 0.448 41.988 42.059 -0.864 0.000 1.086 524 L HN -0.051 nan 8.230 nan 0.000 0.482 525 F N -1.326 118.619 119.950 -0.008 0.000 2.577 525 F HA 0.428 4.955 4.527 0.001 0.000 0.318 525 F C 0.022 175.800 175.800 -0.036 0.000 1.065 525 F CA -0.845 57.149 58.000 -0.010 0.000 0.929 525 F CB 1.799 40.801 39.000 0.004 0.000 1.237 525 F HN -0.431 nan 8.300 nan 0.000 0.468 526 T N 3.059 117.708 114.554 0.158 0.000 2.772 526 T HA 0.374 4.724 4.350 0.001 0.000 0.288 526 T C -2.679 172.007 174.700 -0.023 0.000 0.994 526 T CA -1.573 60.544 62.100 0.028 0.000 0.951 526 T CB 1.366 70.239 68.868 0.009 0.000 0.933 526 T HN 0.104 nan 8.240 nan 0.000 0.447 527 P HA -0.031 nan 4.420 nan 0.000 0.266 527 P C -0.701 176.538 177.300 -0.102 0.000 1.186 527 P CA -0.271 62.586 63.100 -0.405 0.000 0.767 527 P CB 0.250 31.432 31.700 -0.863 0.000 0.820 528 Y N 3.245 123.522 120.300 -0.038 0.000 2.526 528 Y HA 0.267 4.818 4.550 0.001 0.000 0.330 528 Y C 0.670 176.608 175.900 0.063 0.000 1.156 528 Y CA 0.970 59.110 58.100 0.066 0.000 1.419 528 Y CB 0.077 38.628 38.460 0.152 0.000 1.250 528 Y HN 0.468 nan 8.280 nan 0.000 0.540 529 T N 1.877 116.049 114.554 -0.636 0.000 2.696 529 T HA 0.656 5.007 4.350 0.001 0.000 0.291 529 T C -0.952 173.377 174.700 -0.618 0.000 1.095 529 T CA -1.087 60.760 62.100 -0.420 0.000 1.026 529 T CB 2.145 70.895 68.868 -0.197 0.000 1.390 529 T HN 0.616 nan 8.240 nan 0.000 0.513 540 K N 1.399 121.797 120.400 -0.004 0.000 2.118 540 K HA 0.579 4.900 4.320 0.001 0.000 0.264 540 K C -2.517 174.110 176.600 0.045 0.000 1.000 540 K CA -1.516 54.763 56.287 -0.013 0.000 0.929 540 K CB 1.478 33.958 32.500 -0.033 0.000 1.021 540 K HN 0.146 nan 8.250 nan 0.000 0.463 541 P HA 0.078 nan 4.420 nan 0.000 0.272 541 P C -0.801 176.661 177.300 0.270 0.000 1.230 541 P CA -0.216 63.001 63.100 0.195 0.000 0.788 541 P CB 0.585 32.456 31.700 0.285 0.000 0.949 542 R N 1.481 122.121 120.500 0.232 0.000 2.357 542 R HA 0.358 4.699 4.340 0.001 0.000 0.296 542 R C -0.414 176.015 176.300 0.215 0.000 1.052 542 R CA -0.931 55.306 56.100 0.228 0.000 0.988 542 R CB 0.131 30.598 30.300 0.277 0.000 1.025 542 R HN 0.396 nan 8.270 nan 0.000 0.469 543 L N 4.217 125.547 121.223 0.178 0.000 2.260 543 L HA 0.205 4.546 4.340 0.001 0.000 0.289 543 L C 0.641 177.688 176.870 0.295 0.000 1.057 543 L CA 0.334 55.249 54.840 0.126 0.000 0.811 543 L CB 0.623 42.725 42.059 0.072 0.000 1.184 543 L HN 0.665 nan 8.230 nan 0.000 0.429 544 L N 3.859 125.240 121.223 0.264 0.000 2.221 544 L HA 0.206 4.547 4.340 0.001 0.000 0.202 544 L C -0.211 176.904 176.870 0.409 0.000 1.074 544 L CA 0.242 55.255 54.840 0.288 0.000 0.795 544 L CB 0.017 42.174 42.059 0.162 0.000 0.960 544 L HN 0.626 nan 8.230 nan 0.000 0.458 545 W N -0.384 121.008 121.300 0.154 0.000 3.217 545 W HA 0.614 5.274 4.660 0.001 0.000 0.323 545 W C -1.574 175.016 176.519 0.119 0.000 1.216 545 W CA -0.662 56.755 57.345 0.119 0.000 1.194 545 W CB 1.539 31.075 29.460 0.126 0.000 1.397 545 W HN -0.200 nan 8.180 nan 0.000 0.537 546 A N 4.693 127.221 122.820 -0.487 0.000 2.488 546 A HA 0.760 5.081 4.320 0.001 0.000 0.298 546 A C -2.549 174.562 177.584 -0.789 0.000 1.044 546 A CA -0.641 51.162 52.037 -0.389 0.000 0.693 546 A CB 1.606 20.636 19.000 0.050 0.000 1.272 546 A HN 1.053 nan 8.150 nan 0.000 0.402 547 L N 1.401 122.292 121.223 -0.553 0.000 2.386 547 L HA 0.911 5.251 4.340 0.001 0.000 0.271 547 L C -1.976 174.825 176.870 -0.115 0.000 0.993 547 L CA -0.477 54.183 54.840 -0.299 0.000 0.819 547 L CB 1.521 43.542 42.059 -0.064 0.000 1.294 547 L HN 0.623 nan 8.230 nan 0.000 0.414 548 Y N 4.964 125.360 120.300 0.160 0.000 2.462 548 Y HA 0.790 5.341 4.550 0.001 0.000 0.346 548 Y C -0.678 175.423 175.900 0.335 0.000 0.976 548 Y CA -0.630 57.581 58.100 0.185 0.000 1.044 548 Y CB 2.044 40.592 38.460 0.146 0.000 1.230 548 Y HN 0.619 nan 8.280 nan 0.000 0.455 549 F N -0.910 119.184 119.950 0.241 0.000 2.708 549 F HA 0.561 5.088 4.527 0.001 0.000 0.309 549 F C -2.069 173.822 175.800 0.152 0.000 1.120 549 F CA -1.357 56.750 58.000 0.179 0.000 0.978 549 F CB 1.030 40.133 39.000 0.173 0.000 1.283 549 F HN 0.330 nan 8.300 nan 0.000 0.439 550 N N 2.727 121.571 118.700 0.241 0.000 2.430 550 N HA 0.624 5.364 4.740 0.001 0.000 0.292 550 N C -1.227 174.376 175.510 0.156 0.000 1.051 550 N CA -0.751 52.376 53.050 0.128 0.000 0.917 550 N CB 1.810 40.421 38.487 0.206 0.000 1.164 550 N HN 0.800 nan 8.380 nan 0.000 0.484 551 M N 1.721 121.370 119.600 0.082 0.000 2.311 551 M HA 0.346 4.826 4.480 0.001 0.000 0.325 551 M C -0.456 175.849 176.300 0.008 0.000 1.061 551 M CA -0.850 54.500 55.300 0.083 0.000 0.957 551 M CB 1.374 34.048 32.600 0.123 0.000 1.646 551 M HN 0.511 nan 8.290 nan 0.000 0.434 552 R N 2.946 123.427 120.500 -0.031 0.000 2.538 552 R HA -0.030 4.311 4.340 0.001 0.000 0.282 552 R C -1.076 175.201 176.300 -0.039 0.000 1.009 552 R CA 0.437 56.492 56.100 -0.075 0.000 1.063 552 R CB 0.335 30.501 30.300 -0.223 0.000 0.945 552 R HN 0.625 nan 8.270 nan 0.000 0.414 553 D N 2.617 123.025 120.400 0.014 0.000 2.427 553 D HA 0.078 4.718 4.640 0.001 0.000 0.226 553 D C -0.068 176.321 176.300 0.149 0.000 1.076 553 D CA -0.390 53.638 54.000 0.048 0.000 0.849 553 D CB 1.223 42.038 40.800 0.025 0.000 1.052 553 D HN 0.539 nan 8.370 nan 0.000 0.515 554 S N 1.302 117.104 115.700 0.170 0.000 2.568 554 S HA 0.146 4.616 4.470 0.001 0.000 0.232 554 S C 0.652 175.398 174.600 0.244 0.000 0.975 554 S CA -0.560 57.822 58.200 0.304 0.000 0.949 554 S CB -0.384 63.006 63.200 0.317 0.000 0.829 554 S HN 0.337 nan 8.310 nan 0.000 0.479 555 S N 1.358 117.162 115.700 0.173 0.000 2.603 555 S HA 0.359 4.830 4.470 0.001 0.000 0.268 555 S C -0.176 174.498 174.600 0.123 0.000 1.317 555 S CA -0.320 57.971 58.200 0.152 0.000 1.012 555 S CB -0.004 63.270 63.200 0.125 0.000 0.926 555 S HN 0.259 nan 8.310 nan 0.000 0.539 556 D N -0.174 120.292 120.400 0.111 0.000 2.699 556 D HA -0.136 4.504 4.640 0.001 0.000 0.239 556 D C -0.834 175.512 176.300 0.076 0.000 1.136 556 D CA 0.913 54.963 54.000 0.083 0.000 0.668 556 D CB -1.484 39.352 40.800 0.060 0.000 1.060 556 D HN 0.647 nan 8.370 nan 0.000 0.429 557 I N 0.509 121.143 120.570 0.106 0.000 2.406 557 I HA 0.114 4.285 4.170 0.001 0.000 0.290 557 I C 0.606 176.785 176.117 0.104 0.000 0.999 557 I CA -0.565 60.778 61.300 0.072 0.000 1.124 557 I CB 1.750 39.796 38.000 0.077 0.000 1.289 557 I HN -0.211 nan 8.210 nan 0.000 0.441 558 S N 5.474 121.203 115.700 0.048 0.000 2.549 558 S HA 0.197 4.668 4.470 0.001 0.000 0.279 558 S C 1.331 176.010 174.600 0.131 0.000 1.321 558 S CA -0.641 57.604 58.200 0.075 0.000 1.054 558 S CB 1.137 64.358 63.200 0.034 0.000 0.899 558 S HN 0.511 nan 8.310 nan 0.000 0.497 559 R N 2.410 123.019 120.500 0.183 0.000 2.133 559 R HA -0.188 4.153 4.340 0.001 0.000 0.247 559 R C 1.325 177.760 176.300 0.225 0.000 1.151 559 R CA 2.165 58.417 56.100 0.254 0.000 0.971 559 R CB -1.099 29.290 30.300 0.147 0.000 0.866 559 R HN 0.845 nan 8.270 nan 0.000 0.447 560 D N -1.332 119.131 120.400 0.105 0.000 2.310 560 D HA -0.112 4.528 4.640 0.001 0.000 0.212 560 D C 1.612 177.916 176.300 0.007 0.000 0.965 560 D CA 0.632 54.665 54.000 0.056 0.000 0.879 560 D CB -0.575 40.241 40.800 0.027 0.000 0.921 560 D HN 0.103 nan 8.370 nan 0.000 0.510 561 C N -0.303 118.958 119.300 -0.066 0.000 2.432 561 C HA -0.020 4.440 4.460 0.001 0.000 0.282 561 C C 0.648 175.476 174.990 -0.270 0.000 1.388 561 C CA -0.157 58.733 59.018 -0.213 0.000 1.777 561 C CB -1.406 26.121 27.740 -0.355 0.000 1.882 561 C HN 0.280 nan 8.230 nan 0.000 0.520 562 Y N 1.687 121.980 120.300 -0.010 0.000 2.301 562 Y HA 0.251 4.802 4.550 0.001 0.000 0.328 562 Y C 0.673 176.568 175.900 -0.007 0.000 1.242 562 Y CA -0.105 57.994 58.100 -0.002 0.000 1.323 562 Y CB 0.323 38.792 38.460 0.016 0.000 1.266 562 Y HN 0.176 nan 8.280 nan 0.000 0.527 563 N N 2.287 121.077 118.700 0.150 0.000 2.473 563 N HA 0.079 4.819 4.740 0.001 0.000 0.291 563 N C -0.775 174.771 175.510 0.060 0.000 1.083 563 N CA -0.377 52.718 53.050 0.076 0.000 0.951 563 N CB 0.743 39.259 38.487 0.049 0.000 1.164 563 N HN 0.610 nan 8.380 nan 0.000 0.480 564 D N 0.459 120.878 120.400 0.031 0.000 2.730 564 D HA -0.215 4.425 4.640 0.001 0.000 0.227 564 D C -0.398 175.894 176.300 -0.013 0.000 1.196 564 D CA 0.828 54.832 54.000 0.007 0.000 0.620 564 D CB -1.029 39.772 40.800 0.003 0.000 1.012 564 D HN 0.408 nan 8.370 nan 0.000 0.411 565 L N 0.068 121.284 121.223 -0.012 0.000 2.275 565 L HA 0.330 4.671 4.340 0.001 0.000 0.288 565 L C -1.576 175.245 176.870 -0.083 0.000 1.046 565 L CA -1.789 53.016 54.840 -0.058 0.000 0.805 565 L CB 0.886 42.906 42.059 -0.065 0.000 1.193 565 L HN -0.298 nan 8.230 nan 0.000 0.426 566 P HA -0.046 nan 4.420 nan 0.000 0.269 566 P C 0.603 177.818 177.300 -0.142 0.000 1.211 566 P CA -0.045 62.988 63.100 -0.112 0.000 0.781 566 P CB 0.593 32.212 31.700 -0.136 0.000 0.877 567 S N 0.342 115.975 115.700 -0.112 0.000 2.481 567 S HA -0.119 4.352 4.470 0.001 0.000 0.231 567 S C 1.085 175.534 174.600 -0.251 0.000 0.996 567 S CA 0.793 58.910 58.200 -0.139 0.000 0.942 567 S CB -0.843 62.329 63.200 -0.047 0.000 0.768 567 S HN 0.586 nan 8.310 nan 0.000 0.520 568 N N 1.120 119.723 118.700 -0.161 0.000 2.276 568 N HA 0.113 4.853 4.740 0.001 0.000 0.212 568 N C -0.532 174.897 175.510 -0.135 0.000 1.127 568 N CA -0.183 52.832 53.050 -0.057 0.000 0.834 568 N CB 0.199 38.785 38.487 0.165 0.000 1.014 568 N HN 0.304 nan 8.380 nan 0.000 0.491 569 V N 1.804 121.472 119.914 -0.410 0.000 2.384 569 V HA 0.360 4.480 4.120 0.001 0.000 0.287 569 V C -1.058 174.733 176.094 -0.505 0.000 1.020 569 V CA -0.716 61.437 62.300 -0.244 0.000 0.850 569 V CB 0.388 32.108 31.823 -0.172 0.000 0.987 569 V HN 0.065 nan 8.190 nan 0.000 0.436 570 Y N 3.014 123.352 120.300 0.063 0.000 2.446 570 Y HA 0.691 5.241 4.550 0.001 0.000 0.338 570 Y C 0.078 175.962 175.900 -0.027 0.000 1.055 570 Y CA -1.036 57.073 58.100 0.016 0.000 1.101 570 Y CB 1.969 40.443 38.460 0.023 0.000 1.221 570 Y HN 0.338 nan 8.280 nan 0.000 0.460 571 V N 2.182 122.141 119.914 0.075 0.000 2.513 571 V HA 0.393 4.513 4.120 0.001 0.000 0.299 571 V C -0.430 175.708 176.094 0.072 0.000 1.035 571 V CA -0.837 61.449 62.300 -0.023 0.000 0.889 571 V CB 1.413 33.065 31.823 -0.285 0.000 0.988 571 V HN 0.881 nan 8.190 nan 0.000 0.440 572 C N 3.646 123.000 119.300 0.090 0.000 2.411 572 C HA 0.714 5.174 4.460 0.001 0.000 0.330 572 C C 0.902 176.003 174.990 0.185 0.000 1.224 572 C CA -0.490 58.605 59.018 0.129 0.000 1.770 572 C CB 1.514 29.323 27.740 0.115 0.000 2.297 572 C HN 1.054 nan 8.230 nan 0.000 0.507 573 S N 2.496 118.326 115.700 0.217 0.000 2.681 573 S HA 0.763 5.233 4.470 0.001 0.000 0.270 573 S C 0.421 175.216 174.600 0.325 0.000 1.209 573 S CA 0.005 58.362 58.200 0.261 0.000 0.988 573 S CB 1.068 64.416 63.200 0.246 0.000 1.006 573 S HN 0.990 nan 8.310 nan 0.000 0.558 574 G N 0.205 109.186 108.800 0.303 0.000 2.714 574 G HA2 0.587 4.547 3.960 0.001 0.000 0.197 574 G HA3 0.587 4.547 3.960 0.001 0.000 0.197 574 G C -2.698 172.400 174.900 0.330 0.000 1.449 574 G CA -1.484 43.837 45.100 0.368 0.000 1.065 574 G HN 0.687 nan 8.290 nan 0.000 0.575 575 P HA 0.237 nan 4.420 nan 0.000 0.279 575 P C -1.177 176.033 177.300 -0.150 0.000 1.252 575 P CA -0.253 62.569 63.100 -0.463 0.000 0.811 575 P CB 1.696 32.590 31.700 -1.343 0.000 1.035 576 D N -0.615 119.747 120.400 -0.063 0.000 2.442 576 D HA 0.097 4.737 4.640 0.001 0.000 0.254 576 D C 0.846 177.111 176.300 -0.058 0.000 1.069 576 D CA -0.671 53.319 54.000 -0.017 0.000 1.017 576 D CB 0.452 41.283 40.800 0.051 0.000 1.172 576 D HN 0.305 nan 8.370 nan 0.000 0.561 577 S N -1.493 114.177 115.700 -0.050 0.000 2.603 577 S HA 0.192 4.663 4.470 0.001 0.000 0.220 577 S C 1.232 175.817 174.600 -0.026 0.000 0.967 577 S CA -0.212 57.952 58.200 -0.060 0.000 0.920 577 S CB -0.676 62.470 63.200 -0.090 0.000 0.773 577 S HN 0.699 nan 8.310 nan 0.000 0.529 578 G N 1.248 110.053 108.800 0.008 0.000 2.636 578 G HA2 0.390 4.351 3.960 0.001 0.000 0.246 578 G HA3 0.390 4.351 3.960 0.001 0.000 0.246 578 G C 0.587 175.523 174.900 0.061 0.000 1.216 578 G CA -0.444 44.684 45.100 0.047 0.000 0.854 578 G HN 0.284 nan 8.290 nan 0.000 0.572 579 L N 0.840 122.117 121.223 0.089 0.000 2.141 579 L HA 0.227 4.568 4.340 0.001 0.000 0.209 579 L C 1.495 178.439 176.870 0.123 0.000 1.094 579 L CA 1.914 56.791 54.840 0.062 0.000 0.763 579 L CB -0.865 41.217 42.059 0.038 0.000 0.908 579 L HN 0.586 nan 8.230 nan 0.000 0.437 580 G N -1.685 107.258 108.800 0.238 0.000 2.667 580 G HA2 0.187 4.147 3.960 0.001 0.000 0.310 580 G HA3 0.187 4.147 3.960 0.001 0.000 0.310 580 G C 0.091 175.128 174.900 0.229 0.000 1.259 580 G CA -0.448 44.824 45.100 0.285 0.000 1.019 580 G HN 0.150 nan 8.290 nan 0.000 0.496 581 N N -0.329 118.509 118.700 0.230 0.000 2.268 581 N HA -0.005 4.735 4.740 0.001 0.000 0.204 581 N C 0.545 176.147 175.510 0.154 0.000 1.124 581 N CA 0.000 53.186 53.050 0.227 0.000 0.838 581 N CB 0.674 39.284 38.487 0.205 0.000 0.994 581 N HN 0.395 nan 8.380 nan 0.000 0.489 582 D N 1.208 121.682 120.400 0.124 0.000 2.149 582 D HA -0.197 4.444 4.640 0.001 0.000 0.194 582 D C 1.683 178.026 176.300 0.073 0.000 1.001 582 D CA 0.980 55.023 54.000 0.072 0.000 0.849 582 D CB -0.186 40.637 40.800 0.039 0.000 0.939 582 D HN 0.303 nan 8.370 nan 0.000 0.449 583 N N 0.139 118.903 118.700 0.107 0.000 2.120 583 N HA -0.174 4.566 4.740 0.001 0.000 0.188 583 N C 1.684 177.258 175.510 0.107 0.000 1.024 583 N CA 1.431 54.546 53.050 0.109 0.000 0.852 583 N CB 0.001 38.573 38.487 0.141 0.000 1.003 583 N HN 0.149 nan 8.380 nan 0.000 0.424 584 A N 0.832 123.731 122.820 0.131 0.000 1.877 584 A HA -0.073 4.247 4.320 0.001 0.000 0.216 584 A C 2.543 180.102 177.584 -0.042 0.000 1.186 584 A CA 1.507 53.563 52.037 0.031 0.000 0.620 584 A CB -0.855 18.088 19.000 -0.094 0.000 0.822 584 A HN 0.183 nan 8.150 nan 0.000 0.443 585 V N 0.730 120.628 119.914 -0.027 0.000 2.307 585 V HA -0.227 3.893 4.120 0.001 0.000 0.245 585 V C 2.644 178.731 176.094 -0.011 0.000 1.045 585 V CA 2.188 64.475 62.300 -0.022 0.000 1.024 585 V CB -0.650 31.180 31.823 0.010 0.000 0.651 585 V HN 0.586 nan 8.190 nan 0.000 0.449 586 K N 0.978 121.371 120.400 -0.012 0.000 2.063 586 K HA -0.251 4.069 4.320 0.001 0.000 0.208 586 K C 2.285 178.850 176.600 -0.060 0.000 1.048 586 K CA 2.354 58.616 56.287 -0.041 0.000 0.928 586 K CB -0.327 32.165 32.500 -0.015 0.000 0.713 586 K HN 0.790 nan 8.250 nan 0.000 0.442 587 Q N -0.771 119.017 119.800 -0.021 0.000 2.224 587 Q HA -0.011 4.329 4.340 0.001 0.000 0.203 587 Q C 1.846 177.816 176.000 -0.049 0.000 0.970 587 Q CA 1.246 57.040 55.803 -0.014 0.000 0.865 587 Q CB -0.233 28.528 28.738 0.038 0.000 0.922 587 Q HN 0.241 nan 8.270 nan 0.000 0.445 588 A N 1.514 124.299 122.820 -0.059 0.000 1.897 588 A HA -0.176 4.145 4.320 0.001 0.000 0.215 588 A C 1.998 179.482 177.584 -0.166 0.000 1.181 588 A CA 1.304 53.313 52.037 -0.046 0.000 0.620 588 A CB -0.450 18.557 19.000 0.011 0.000 0.821 588 A HN 0.502 nan 8.150 nan 0.000 0.443 589 E N -0.734 119.221 120.200 -0.408 0.000 2.106 589 E HA -0.130 4.220 4.350 0.001 0.000 0.192 589 E C 1.923 178.257 176.600 -0.444 0.000 0.984 589 E CA 1.476 57.304 56.400 -0.953 0.000 0.806 589 E CB -0.053 29.130 29.700 -0.861 0.000 0.750 589 E HN 0.563 nan 8.360 nan 0.000 0.458 590 T N 1.169 115.573 114.554 -0.250 0.000 2.746 590 T HA -0.149 4.202 4.350 0.001 0.000 0.267 590 T C 1.701 176.310 174.700 -0.151 0.000 1.039 590 T CA 0.806 62.812 62.100 -0.156 0.000 1.142 590 T CB -0.111 68.706 68.868 -0.085 0.000 0.866 590 T HN 0.051 nan 8.240 nan 0.000 0.444 591 L N 0.203 121.336 121.223 -0.151 0.000 2.093 591 L HA 0.084 4.424 4.340 0.001 0.000 0.208 591 L C 1.985 178.721 176.870 -0.224 0.000 1.085 591 L CA 1.334 56.043 54.840 -0.217 0.000 0.755 591 L CB -0.950 40.993 42.059 -0.192 0.000 0.904 591 L HN 0.203 nan 8.230 nan 0.000 0.435 592 F N 0.399 120.170 119.950 -0.298 0.000 2.134 592 F HA -0.239 4.289 4.527 0.001 0.000 0.299 592 F C 2.508 178.170 175.800 -0.230 0.000 1.097 592 F CA 1.525 59.384 58.000 -0.235 0.000 1.264 592 F CB -0.278 38.627 39.000 -0.160 0.000 1.001 592 F HN 0.187 nan 8.300 nan 0.000 0.479 593 Q N -0.610 119.058 119.800 -0.219 0.000 2.226 593 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 593 Q C 2.103 177.952 176.000 -0.251 0.000 0.975 593 Q CA 1.517 57.173 55.803 -0.244 0.000 0.866 593 Q CB -0.239 28.405 28.738 -0.156 0.000 0.915 593 Q HN 0.590 nan 8.270 nan 0.000 0.440 594 Q N -0.122 119.524 119.800 -0.257 0.000 2.163 594 Q HA -0.001 4.340 4.340 0.001 0.000 0.198 594 Q C 1.836 177.654 176.000 -0.302 0.000 0.954 594 Q CA 0.751 56.422 55.803 -0.220 0.000 0.851 594 Q CB 0.343 28.965 28.738 -0.192 0.000 0.928 594 Q HN 0.398 nan 8.270 nan 0.000 0.459 595 I N -1.128 119.155 120.570 -0.478 0.000 2.585 595 I HA -0.068 4.103 4.170 0.001 0.000 0.254 595 I C 0.537 176.347 176.117 -0.511 0.000 1.129 595 I CA 0.308 61.242 61.300 -0.610 0.000 1.455 595 I CB 0.690 38.241 38.000 -0.748 0.000 1.111 595 I HN 0.075 nan 8.210 nan 0.000 0.433 596 C N 2.819 121.724 119.300 -0.658 0.000 3.414 596 C HA 0.350 4.811 4.460 0.001 0.000 0.208 596 C C -2.215 172.421 174.990 -0.591 0.000 1.422 596 C CA -1.536 57.089 59.018 -0.655 0.000 1.437 596 C CB -0.840 26.327 27.740 -0.954 0.000 1.850 596 C HN 0.164 nan 8.230 nan 0.000 0.481 597 P HA 0.048 nan 4.420 nan 0.000 0.268 597 P C 0.101 177.298 177.300 -0.172 0.000 1.208 597 P CA 0.968 63.928 63.100 -0.233 0.000 0.777 597 P CB 0.447 32.058 31.700 -0.149 0.000 0.875 598 N N -1.498 117.135 118.700 -0.112 0.000 2.725 598 N HA -0.161 4.579 4.740 0.001 0.000 0.249 598 N C -0.239 175.249 175.510 -0.036 0.000 1.103 598 N CA 1.185 54.202 53.050 -0.056 0.000 0.707 598 N CB -1.217 37.242 38.487 -0.047 0.000 1.043 598 N HN 0.582 nan 8.380 nan 0.000 0.553 599 E N 0.511 120.690 120.200 -0.036 0.000 2.238 599 E HA 0.253 4.603 4.350 0.001 0.000 0.267 599 E C -0.563 176.208 176.600 0.286 0.000 0.887 599 E CA -0.623 55.819 56.400 0.071 0.000 0.769 599 E CB 1.642 31.318 29.700 -0.040 0.000 1.187 599 E HN 0.021 nan 8.360 nan 0.000 0.416 600 D N 1.445 121.987 120.400 0.238 0.000 2.425 600 D HA -0.022 4.619 4.640 0.001 0.000 0.247 600 D C -0.786 175.691 176.300 0.295 0.000 1.147 600 D CA 0.004 54.130 54.000 0.210 0.000 0.879 600 D CB 0.090 40.943 40.800 0.088 0.000 1.179 600 D HN 0.158 nan 8.370 nan 0.000 0.456 601 F N 5.025 124.982 119.950 0.012 0.000 2.405 601 F HA 0.171 4.699 4.527 0.001 0.000 0.358 601 F C 0.265 175.873 175.800 -0.319 0.000 1.151 601 F CA -1.064 56.745 58.000 -0.319 0.000 1.161 601 F CB -0.511 38.380 39.000 -0.181 0.000 1.245 601 F HN 0.497 nan 8.300 nan 0.000 0.545 602 C N 5.797 124.666 119.300 -0.718 0.000 4.424 602 C HA -0.145 4.316 4.460 0.001 0.000 0.304 602 C C -2.075 172.716 174.990 -0.333 0.000 1.344 602 C CA -0.589 58.073 59.018 -0.593 0.000 2.033 602 C CB -2.873 24.420 27.740 -0.746 0.000 1.264 602 C HN 0.638 nan 8.230 nan 0.000 0.750 603 P HA 0.357 nan 4.420 nan 0.000 0.269 603 P C 0.235 177.433 177.300 -0.170 0.000 1.215 603 P CA 0.761 63.768 63.100 -0.155 0.000 0.780 603 P CB 0.657 32.294 31.700 -0.105 0.000 0.898 604 A N 4.451 127.202 122.820 -0.114 0.000 2.483 604 A HA 0.331 4.651 4.320 0.001 0.000 0.238 604 A C -1.861 175.694 177.584 -0.048 0.000 1.070 604 A CA -1.104 50.878 52.037 -0.092 0.000 0.770 604 A CB -1.243 17.715 19.000 -0.069 0.000 1.008 604 A HN 0.443 nan 8.150 nan 0.000 0.497 605 P HA 0.194 nan 4.420 nan 0.000 0.276 605 P C -2.613 174.752 177.300 0.107 0.000 1.235 605 P CA -1.158 62.053 63.100 0.186 0.000 0.772 605 P CB 0.195 32.139 31.700 0.407 0.000 0.871 606 P HA 0.040 nan 4.420 nan 0.000 0.268 606 P C -0.092 177.235 177.300 0.045 0.000 1.282 606 P CA -0.077 63.058 63.100 0.057 0.000 0.880 606 P CB -0.244 31.490 31.700 0.057 0.000 0.971 607 N N 6.286 125.001 118.700 0.024 0.000 2.423 607 N HA -0.017 4.723 4.740 0.001 0.000 0.275 607 N C -0.971 174.544 175.510 0.007 0.000 1.283 607 N CA -1.690 51.367 53.050 0.011 0.000 0.932 607 N CB 0.203 38.690 38.487 -0.000 0.000 1.185 607 N HN 0.278 nan 8.380 nan 0.000 0.483 608 P HA -0.118 nan 4.420 nan 0.000 0.231 608 P C 0.153 177.452 177.300 -0.001 0.000 1.158 608 P CA 1.072 64.173 63.100 0.003 0.000 0.763 608 P CB 0.373 32.072 31.700 -0.001 0.000 0.805 609 E N -0.271 119.927 120.200 -0.003 0.000 2.481 609 E HA -0.058 4.293 4.350 0.001 0.000 0.195 609 E C 1.089 177.687 176.600 -0.003 0.000 1.047 609 E CA 0.166 56.563 56.400 -0.004 0.000 0.867 609 E CB -0.065 29.631 29.700 -0.006 0.000 0.858 609 E HN 0.318 nan 8.360 nan 0.000 0.513 610 D N 0.480 120.879 120.400 -0.002 0.000 2.317 610 D HA -0.054 4.587 4.640 0.001 0.000 0.211 610 D C 0.454 176.754 176.300 -0.001 0.000 0.966 610 D CA 0.557 54.556 54.000 -0.002 0.000 0.876 610 D CB 0.437 41.236 40.800 -0.002 0.000 0.927 610 D HN 0.096 nan 8.370 nan 0.000 0.519 611 I N 2.499 123.069 120.570 -0.000 0.000 2.281 611 I HA 0.046 4.217 4.170 0.001 0.000 0.293 611 I C 0.111 176.228 176.117 -0.001 0.000 1.085 611 I CA -0.363 60.937 61.300 0.000 0.000 1.257 611 I CB 0.790 38.791 38.000 0.002 0.000 1.430 611 I HN -0.349 nan 8.210 nan 0.000 0.489 612 V N 7.983 127.896 119.914 -0.001 0.000 2.439 612 V HA 0.152 4.272 4.120 0.001 0.000 0.271 612 V C 0.753 176.846 176.094 -0.002 0.000 1.040 612 V CA -0.299 61.999 62.300 -0.002 0.000 1.002 612 V CB 0.744 32.566 31.823 -0.002 0.000 1.000 612 V HN 0.425 nan 8.190 nan 0.000 0.477 613 L N 3.415 124.637 121.223 -0.002 0.000 2.439 613 L HA 0.414 4.755 4.340 0.001 0.000 0.261 613 L C 0.373 177.242 176.870 -0.002 0.000 1.153 613 L CA -0.550 54.289 54.840 -0.002 0.000 0.808 613 L CB 0.705 42.763 42.059 -0.002 0.000 1.126 613 L HN 0.526 nan 8.230 nan 0.000 0.460 614 D N 0.139 120.538 120.400 -0.002 0.000 2.382 614 D HA 0.506 5.147 4.640 0.001 0.000 0.245 614 D C -0.058 176.241 176.300 -0.002 0.000 1.120 614 D CA 0.407 54.406 54.000 -0.002 0.000 0.890 614 D CB 1.350 42.149 40.800 -0.002 0.000 1.201 614 D HN 0.619 nan 8.370 nan 0.000 0.433 615 G N 0.000 108.799 108.800 -0.002 0.000 5.446 615 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 615 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 615 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 615 G HN 0.000 nan 8.290 nan 0.000 0.925