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 3ht4_1_F DATA FIRST_RESID 7 DATA SEQUENCE NGEKIAPIVK EVESQITEVH KRADEVIESN QFRVLESFGK HKISDSHFIP DATA SEQUENCE TTGYGYDDIG RDTLEKVYAD VFGAEAGLVR PQIISGTHAI STALFGILRP DATA SEQUENCE GDELLYITGK PYDTLEEIVG VRGKGVGSFK EYNIGYNAVP LTEGGLVDFE DATA SEQUENCE AVAAAIHSNT KXIGIQRSKG YATRPSFTIS QIKEXIAFVK EIKPDVVVFV DATA SEQUENCE DNCYGEFIEE QEPCHVGADL XAGSLIKNPG GGIVKTGGYI VGKEQYVEAC DATA SEQUENCE AYRLTSPGIG AEAGASLYSL QEXYQGFFLA PHVAGQALKG AIFTAAFLEK DATA SEQUENCE LGXNTSPAWN APRTDLIQSV QFDDKDRXIA FCQAIQYASP INSHFTPYAN DATA SEQUENCE YXPGYEDDVI XAAGTFIQGA SIELSADGPI RPPYVAYVQG GLTYSHVKIA DATA SEQUENCE ICSAIDELIE 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.535 175.510 0.042 0.000 1.280 7 N CA 0.000 53.073 53.050 0.039 0.000 0.885 7 N CB 0.000 38.518 38.487 0.052 0.000 1.341 8 G N -3.897 104.932 108.800 0.049 0.000 3.302 8 G HA2 0.400 4.371 3.960 0.019 0.000 0.216 8 G HA3 0.400 4.371 3.960 0.019 0.000 0.216 8 G C 0.661 175.585 174.900 0.039 0.000 1.008 8 G CA 1.799 46.926 45.100 0.045 0.000 0.852 8 G HN 1.758 nan 8.290 nan 0.000 0.485 9 E N 1.046 121.267 120.200 0.036 0.000 2.490 9 E HA 0.299 4.660 4.350 0.019 0.000 0.209 9 E C 1.812 178.434 176.600 0.037 0.000 0.971 9 E CA 1.122 57.540 56.400 0.031 0.000 0.988 9 E CB -0.322 29.392 29.700 0.023 0.000 1.029 9 E HN 0.705 nan 8.360 nan 0.000 0.496 10 K N -0.566 119.860 120.400 0.043 0.000 2.400 10 K HA 0.258 4.590 4.320 0.019 0.000 0.194 10 K C 1.565 178.209 176.600 0.074 0.000 1.033 10 K CA 0.613 56.929 56.287 0.049 0.000 1.021 10 K CB 0.173 32.697 32.500 0.041 0.000 0.808 10 K HN 0.213 nan 8.250 nan 0.000 0.505 11 I N 1.201 121.825 120.570 0.090 0.000 3.081 11 I HA 0.116 4.298 4.170 0.019 0.000 0.274 11 I C 2.131 178.321 176.117 0.122 0.000 1.178 11 I CA 0.392 61.781 61.300 0.148 0.000 1.460 11 I CB 0.427 38.533 38.000 0.176 0.000 1.137 11 I HN 0.243 nan 8.210 nan 0.000 0.443 12 A N 1.368 124.229 122.820 0.068 0.000 1.873 12 A HA 0.005 4.336 4.320 0.019 0.000 0.215 12 A C -0.055 177.550 177.584 0.035 0.000 1.186 12 A CA 1.504 53.562 52.037 0.035 0.000 0.616 12 A CB -2.046 16.967 19.000 0.022 0.000 0.823 12 A HN 0.287 nan 8.150 nan 0.000 0.442 13 P HA -0.134 nan 4.420 nan 0.000 0.219 13 P C 1.250 178.581 177.300 0.052 0.000 1.146 13 P CA 0.953 64.075 63.100 0.037 0.000 0.808 13 P CB -0.127 31.594 31.700 0.035 0.000 0.779 14 I N -1.119 119.504 120.570 0.089 0.000 2.286 14 I HA -0.151 4.030 4.170 0.019 0.000 0.245 14 I C 2.210 178.403 176.117 0.126 0.000 1.104 14 I CA 1.224 62.605 61.300 0.136 0.000 1.397 14 I CB -0.858 37.286 38.000 0.239 0.000 1.072 14 I HN -0.111 nan 8.210 nan 0.000 0.417 15 V N -1.599 118.344 119.914 0.048 0.000 2.548 15 V HA -0.082 4.049 4.120 0.019 0.000 0.249 15 V C 2.279 178.404 176.094 0.052 0.000 1.055 15 V CA 1.129 63.406 62.300 -0.039 0.000 1.065 15 V CB -0.856 30.850 31.823 -0.195 0.000 0.681 15 V HN 0.245 nan 8.190 nan 0.000 0.462 16 K N 0.706 121.120 120.400 0.023 0.000 2.280 16 K HA -0.113 4.218 4.320 0.019 0.000 0.202 16 K C 2.011 178.621 176.600 0.016 0.000 1.047 16 K CA 1.693 57.989 56.287 0.015 0.000 0.942 16 K CB -0.075 32.429 32.500 0.007 0.000 0.739 16 K HN 0.736 nan 8.250 nan 0.000 0.457 17 E N 0.050 120.265 120.200 0.025 0.000 2.389 17 E HA -0.017 4.345 4.350 0.019 0.000 0.199 17 E C 1.664 178.253 176.600 -0.018 0.000 0.978 17 E CA -0.039 56.364 56.400 0.004 0.000 0.912 17 E CB 0.513 30.221 29.700 0.013 0.000 0.907 17 E HN -0.100 nan 8.360 nan 0.000 0.494 18 V N 1.492 121.420 119.914 0.023 0.000 2.270 18 V HA -0.244 3.887 4.120 0.019 0.000 0.245 18 V C 2.019 178.101 176.094 -0.021 0.000 1.043 18 V CA 1.969 64.264 62.300 -0.009 0.000 1.014 18 V CB -0.509 31.357 31.823 0.071 0.000 0.645 18 V HN 0.252 nan 8.190 nan 0.000 0.447 19 E N 0.278 120.533 120.200 0.092 0.000 2.051 19 E HA -0.227 4.134 4.350 0.019 0.000 0.192 19 E C 2.388 178.958 176.600 -0.050 0.000 0.991 19 E CA 1.607 58.031 56.400 0.039 0.000 0.799 19 E CB -0.352 29.374 29.700 0.043 0.000 0.748 19 E HN 0.489 nan 8.360 nan 0.000 0.449 20 S N 0.426 116.100 115.700 -0.044 0.000 2.465 20 S HA -0.224 4.257 4.470 0.019 0.000 0.241 20 S C 1.946 176.489 174.600 -0.095 0.000 1.000 20 S CA 1.556 59.724 58.200 -0.053 0.000 0.964 20 S CB -0.054 63.125 63.200 -0.034 0.000 0.763 20 S HN 0.307 nan 8.310 nan 0.000 0.512 21 Q N 0.496 120.196 119.800 -0.168 0.000 2.297 21 Q HA 0.100 4.451 4.340 0.019 0.000 0.203 21 Q C 1.777 177.518 176.000 -0.432 0.000 0.931 21 Q CA 0.904 56.544 55.803 -0.272 0.000 0.885 21 Q CB -0.137 28.395 28.738 -0.343 0.000 0.991 21 Q HN 0.827 nan 8.270 nan 0.000 0.498 22 I N -1.279 119.016 120.570 -0.459 0.000 3.749 22 I HA 0.177 4.358 4.170 0.019 0.000 0.314 22 I C 0.951 176.895 176.117 -0.287 0.000 1.267 22 I CA 0.064 61.062 61.300 -0.503 0.000 1.169 22 I CB -0.012 37.648 38.000 -0.565 0.000 1.009 22 I HN -0.099 nan 8.210 nan 0.000 0.444 23 T N 1.421 115.890 114.554 -0.142 0.000 2.635 23 T HA -0.162 4.199 4.350 0.019 0.000 0.267 23 T C 1.721 176.436 174.700 0.026 0.000 1.040 23 T CA 2.005 64.090 62.100 -0.025 0.000 1.156 23 T CB -0.199 68.658 68.868 -0.018 0.000 0.863 23 T HN 0.498 nan 8.240 nan 0.000 0.430 24 E N 1.131 121.348 120.200 0.029 0.000 2.072 24 E HA -0.062 4.299 4.350 0.019 0.000 0.190 24 E C 2.702 179.358 176.600 0.093 0.000 0.982 24 E CA 1.096 57.535 56.400 0.064 0.000 0.803 24 E CB -0.710 29.035 29.700 0.076 0.000 0.755 24 E HN 0.563 nan 8.360 nan 0.000 0.453 25 V N -0.503 119.485 119.914 0.124 0.000 2.594 25 V HA -0.235 3.897 4.120 0.019 0.000 0.253 25 V C 2.070 178.254 176.094 0.150 0.000 1.069 25 V CA 1.778 64.167 62.300 0.148 0.000 1.082 25 V CB -1.098 30.871 31.823 0.243 0.000 0.680 25 V HN 0.229 nan 8.190 nan 0.000 0.469 26 H N 0.617 119.711 119.070 0.040 0.000 2.333 26 H HA -0.019 4.548 4.556 0.019 0.000 0.302 26 H C 2.285 177.593 175.328 -0.032 0.000 1.075 26 H CA 1.202 57.240 56.048 -0.017 0.000 1.348 26 H CB 0.247 29.961 29.762 -0.079 0.000 1.393 26 H HN 0.293 nan 8.280 nan 0.000 0.509 27 K N 0.836 121.300 120.400 0.108 0.000 2.147 27 K HA -0.146 4.186 4.320 0.019 0.000 0.205 27 K C 2.025 178.648 176.600 0.038 0.000 1.049 27 K CA 0.698 57.008 56.287 0.039 0.000 0.936 27 K CB -0.294 32.224 32.500 0.029 0.000 0.722 27 K HN 0.325 nan 8.250 nan 0.000 0.446 28 R N 1.108 121.645 120.500 0.060 0.000 2.075 28 R HA -0.042 4.309 4.340 0.019 0.000 0.232 28 R C 2.103 178.432 176.300 0.048 0.000 1.126 28 R CA 1.371 57.502 56.100 0.052 0.000 0.963 28 R CB -0.236 30.101 30.300 0.062 0.000 0.858 28 R HN 0.157 nan 8.270 nan 0.000 0.435 29 A N 1.259 124.120 122.820 0.067 0.000 2.024 29 A HA -0.174 4.158 4.320 0.019 0.000 0.220 29 A C 1.587 179.176 177.584 0.009 0.000 1.164 29 A CA 1.814 53.883 52.037 0.053 0.000 0.643 29 A CB -0.334 18.720 19.000 0.091 0.000 0.806 29 A HN 0.402 nan 8.150 nan 0.000 0.451 30 D N -0.392 120.004 120.400 -0.006 0.000 2.110 30 D HA -0.094 4.557 4.640 0.019 0.000 0.202 30 D C 1.830 178.120 176.300 -0.016 0.000 0.975 30 D CA 1.180 55.161 54.000 -0.031 0.000 0.839 30 D CB -0.551 40.222 40.800 -0.045 0.000 0.996 30 D HN 0.591 nan 8.370 nan 0.000 0.464 31 E N 0.338 120.538 120.200 -0.000 0.000 2.136 31 E HA -0.220 4.141 4.350 0.019 0.000 0.208 31 E C 2.236 178.838 176.600 0.004 0.000 1.035 31 E CA 1.996 58.400 56.400 0.006 0.000 0.838 31 E CB -0.088 29.620 29.700 0.014 0.000 0.748 31 E HN 0.275 nan 8.360 nan 0.000 0.459 32 V N -1.339 118.578 119.914 0.005 0.000 2.871 32 V HA -0.115 4.016 4.120 0.019 0.000 0.256 32 V C 2.021 178.103 176.094 -0.020 0.000 1.082 32 V CA 1.030 63.334 62.300 0.006 0.000 1.105 32 V CB -0.523 31.316 31.823 0.026 0.000 0.713 32 V HN 0.180 nan 8.190 nan 0.000 0.473 33 I N 1.537 122.084 120.570 -0.038 0.000 2.163 33 I HA -0.117 4.065 4.170 0.019 0.000 0.240 33 I C 3.270 179.329 176.117 -0.098 0.000 1.081 33 I CA 2.038 63.288 61.300 -0.084 0.000 1.353 33 I CB -1.025 36.931 38.000 -0.072 0.000 1.054 33 I HN 0.468 nan 8.210 nan 0.000 0.407 34 E N 0.424 120.594 120.200 -0.050 0.000 2.085 34 E HA -0.292 4.070 4.350 0.019 0.000 0.194 34 E C 2.312 178.936 176.600 0.041 0.000 0.994 34 E CA 1.915 58.303 56.400 -0.020 0.000 0.801 34 E CB -1.033 28.673 29.700 0.011 0.000 0.743 34 E HN 0.473 nan 8.360 nan 0.000 0.453 35 S N 0.139 115.854 115.700 0.025 0.000 2.406 35 S HA -0.147 4.335 4.470 0.019 0.000 0.228 35 S C 1.864 176.462 174.600 -0.003 0.000 1.020 35 S CA 1.285 59.503 58.200 0.031 0.000 0.965 35 S CB -0.247 62.955 63.200 0.004 0.000 0.798 35 S HN 0.560 nan 8.310 nan 0.000 0.488 36 N N 1.139 119.793 118.700 -0.076 0.000 2.251 36 N HA 0.001 4.752 4.740 0.019 0.000 0.181 36 N C 1.792 177.082 175.510 -0.365 0.000 1.019 36 N CA 1.108 54.036 53.050 -0.203 0.000 0.862 36 N CB -0.656 37.659 38.487 -0.285 0.000 0.992 36 N HN 0.572 nan 8.380 nan 0.000 0.429 37 Q N -0.197 119.401 119.800 -0.336 0.000 2.119 37 Q HA -0.026 4.325 4.340 0.019 0.000 0.201 37 Q C 1.646 177.552 176.000 -0.156 0.000 0.972 37 Q CA 1.064 56.635 55.803 -0.386 0.000 0.847 37 Q CB -0.328 28.176 28.738 -0.390 0.000 0.903 37 Q HN 0.192 nan 8.270 nan 0.000 0.433 38 F N 0.842 120.687 119.950 -0.175 0.000 2.216 38 F HA -0.009 4.522 4.527 0.006 0.000 0.300 38 F C 2.216 177.989 175.800 -0.045 0.000 1.085 38 F CA 1.228 59.179 58.000 -0.081 0.000 1.326 38 F CB -0.204 38.763 39.000 -0.055 0.000 1.027 38 F HN 0.090 nan 8.300 nan 0.000 0.497 39 R N -0.366 120.229 120.500 0.159 0.000 2.090 39 R HA -0.081 4.270 4.340 0.019 0.000 0.228 39 R C 2.097 178.469 176.300 0.119 0.000 1.110 39 R CA 1.455 57.619 56.100 0.107 0.000 0.973 39 R CB -0.288 30.056 30.300 0.073 0.000 0.869 39 R HN 0.198 nan 8.270 nan 0.000 0.440 40 V N 1.553 121.461 119.914 -0.012 0.000 2.358 40 V HA -0.241 3.891 4.120 0.019 0.000 0.246 40 V C 2.299 178.456 176.094 0.105 0.000 1.047 40 V CA 1.313 63.597 62.300 -0.025 0.000 1.035 40 V CB -0.626 30.987 31.823 -0.350 0.000 0.658 40 V HN 0.299 nan 8.190 nan 0.000 0.452 41 L N 0.726 122.027 121.223 0.130 0.000 1.971 41 L HA -0.186 4.165 4.340 0.019 0.000 0.215 41 L C 2.540 179.576 176.870 0.275 0.000 1.072 41 L CA 2.053 57.017 54.840 0.207 0.000 0.758 41 L CB -1.046 41.121 42.059 0.180 0.000 0.889 41 L HN 0.288 nan 8.230 nan 0.000 0.433 42 E N -0.471 119.906 120.200 0.296 0.000 2.070 42 E HA -0.250 4.111 4.350 0.019 0.000 0.197 42 E C 2.344 179.112 176.600 0.279 0.000 1.004 42 E CA 1.632 58.190 56.400 0.264 0.000 0.805 42 E CB -0.626 29.200 29.700 0.211 0.000 0.744 42 E HN 0.594 nan 8.360 nan 0.000 0.451 43 S N -0.378 115.521 115.700 0.332 0.000 2.368 43 S HA -0.104 4.377 4.470 0.019 0.000 0.224 43 S C 1.745 176.659 174.600 0.523 0.000 1.029 43 S CA 0.568 59.020 58.200 0.421 0.000 0.988 43 S CB -0.213 63.234 63.200 0.412 0.000 0.838 43 S HN 0.100 nan 8.310 nan 0.000 0.462 44 F N 1.984 122.071 119.950 0.229 0.000 2.026 44 F HA -0.016 4.519 4.527 0.014 0.000 0.296 44 F C 2.696 178.564 175.800 0.114 0.000 1.133 44 F CA 1.179 59.271 58.000 0.153 0.000 1.188 44 F CB -1.416 37.639 39.000 0.092 0.000 0.968 44 F HN 0.313 nan 8.300 nan 0.000 0.476 45 G N -0.987 107.998 108.800 0.308 0.000 2.550 45 G HA2 -0.363 3.608 3.960 0.019 0.000 0.222 45 G HA3 -0.363 3.608 3.960 0.019 0.000 0.222 45 G C 1.793 176.771 174.900 0.130 0.000 1.113 45 G CA 1.383 46.588 45.100 0.175 0.000 0.748 45 G HN 0.316 nan 8.290 nan 0.000 0.585 46 K N -0.872 119.632 120.400 0.174 0.000 2.076 46 K HA 0.014 4.345 4.320 0.019 0.000 0.204 46 K C 1.703 178.271 176.600 -0.053 0.000 1.051 46 K CA 0.667 56.993 56.287 0.065 0.000 0.949 46 K CB 0.043 32.595 32.500 0.088 0.000 0.726 46 K HN 0.432 nan 8.250 nan 0.000 0.443 47 H N 0.199 119.278 119.070 0.014 0.000 2.538 47 H HA 0.230 4.799 4.556 0.021 0.000 0.286 47 H C -0.488 174.784 175.328 -0.093 0.000 1.035 47 H CA 0.114 56.140 56.048 -0.037 0.000 1.169 47 H CB 0.330 30.053 29.762 -0.065 0.000 1.417 47 H HN 0.047 nan 8.280 nan 0.000 0.567 48 K N 0.848 121.257 120.400 0.014 0.000 2.975 48 K HA -0.156 4.176 4.320 0.019 0.000 0.257 48 K C -0.018 176.529 176.600 -0.088 0.000 1.005 48 K CA 0.361 56.639 56.287 -0.015 0.000 0.738 48 K CB -1.250 31.260 32.500 0.016 0.000 1.236 48 K HN 0.465 nan 8.250 nan 0.000 0.483 49 I N -0.810 119.586 120.570 -0.291 0.000 2.775 49 I HA 0.099 4.281 4.170 0.019 0.000 0.290 49 I C 0.612 176.520 176.117 -0.348 0.000 1.203 49 I CA 0.638 61.541 61.300 -0.663 0.000 1.433 49 I CB 0.684 38.051 38.000 -1.055 0.000 1.354 49 I HN 0.215 nan 8.210 nan 0.000 0.579 50 S N 3.626 119.249 115.700 -0.129 0.000 2.740 50 S HA 0.430 4.911 4.470 0.019 0.000 0.300 50 S C 0.406 174.573 174.600 -0.721 0.000 1.147 50 S CA -0.357 57.688 58.200 -0.258 0.000 0.871 50 S CB 1.826 64.939 63.200 -0.146 0.000 1.173 50 S HN 0.712 nan 8.310 nan 0.000 0.510 51 D N 0.626 120.577 120.400 -0.748 0.000 2.378 51 D HA -0.062 4.589 4.640 0.019 0.000 0.227 51 D C 1.487 177.351 176.300 -0.726 0.000 1.012 51 D CA 0.948 54.271 54.000 -1.129 0.000 0.905 51 D CB -0.461 40.128 40.800 -0.351 0.000 0.895 51 D HN 0.535 nan 8.370 nan 0.000 0.532 52 S N -0.499 114.893 115.700 -0.513 0.000 2.593 52 S HA -0.034 4.447 4.470 0.019 0.000 0.217 52 S C 1.069 175.416 174.600 -0.422 0.000 0.966 52 S CA -0.195 57.785 58.200 -0.368 0.000 0.914 52 S CB -0.520 62.495 63.200 -0.309 0.000 0.776 52 S HN 0.264 nan 8.310 nan 0.000 0.523 53 H N -0.188 118.600 119.070 -0.470 0.000 2.539 53 H HA 0.359 4.926 4.556 0.018 0.000 0.269 53 H C 0.138 175.567 175.328 0.168 0.000 0.980 53 H CA 0.228 56.153 56.048 -0.204 0.000 1.152 53 H CB 0.047 29.599 29.762 -0.350 0.000 1.407 53 H HN 0.442 nan 8.280 nan 0.000 0.564 54 F N -0.182 119.828 119.950 0.100 0.000 2.695 54 F HA 0.167 4.705 4.527 0.019 0.000 0.303 54 F C 0.327 176.187 175.800 0.100 0.000 1.091 54 F CA -0.893 57.186 58.000 0.131 0.000 1.300 54 F CB -0.211 38.843 39.000 0.089 0.000 1.071 54 F HN -0.011 nan 8.300 nan 0.000 0.578 55 I N 3.578 124.264 120.570 0.193 0.000 2.668 55 I HA 0.059 4.240 4.170 0.019 0.000 0.285 55 I C -2.030 174.172 176.117 0.141 0.000 1.168 55 I CA -3.343 58.032 61.300 0.124 0.000 1.424 55 I CB -0.596 37.427 38.000 0.038 0.000 1.377 55 I HN -0.144 nan 8.210 nan 0.000 0.560 56 P HA 0.180 nan 4.420 nan 0.000 0.268 56 P C -0.438 176.913 177.300 0.085 0.000 1.205 56 P CA -0.128 63.067 63.100 0.159 0.000 0.771 56 P CB 0.440 32.302 31.700 0.271 0.000 0.858 57 T N -1.227 113.352 114.554 0.042 0.000 2.876 57 T HA 0.728 5.089 4.350 0.019 0.000 0.289 57 T C -0.002 174.672 174.700 -0.043 0.000 1.014 57 T CA -0.582 61.523 62.100 0.008 0.000 0.986 57 T CB 1.377 70.256 68.868 0.017 0.000 1.021 57 T HN 0.454 nan 8.240 nan 0.000 0.458 58 T N -0.704 113.815 114.554 -0.059 0.000 2.735 58 T HA 0.818 5.179 4.350 0.019 0.000 0.262 58 T C 1.350 175.964 174.700 -0.142 0.000 0.955 58 T CA -0.015 62.022 62.100 -0.106 0.000 1.022 58 T CB 0.675 69.482 68.868 -0.102 0.000 1.455 58 T HN 1.755 nan 8.240 nan 0.000 0.583 59 G N 0.714 109.396 108.800 -0.198 0.000 2.692 59 G HA2 -0.345 3.626 3.960 0.019 0.000 0.339 59 G HA3 -0.345 3.626 3.960 0.019 0.000 0.339 59 G C 0.597 175.291 174.900 -0.342 0.000 1.226 59 G CA 1.257 46.150 45.100 -0.345 0.000 0.979 59 G HN 0.830 nan 8.290 nan 0.000 0.549 60 Y N 2.222 122.348 120.300 -0.289 0.000 2.517 60 Y HA 0.366 4.927 4.550 0.018 0.000 0.281 60 Y C 2.559 178.127 175.900 -0.553 0.000 1.125 60 Y CA 0.916 58.668 58.100 -0.581 0.000 1.283 60 Y CB -0.366 37.391 38.460 -1.172 0.000 1.042 60 Y HN 1.612 nan 8.280 nan 0.000 0.547 61 G N -0.228 108.469 108.800 -0.171 0.000 2.249 61 G HA2 -0.338 3.634 3.960 0.019 0.000 0.273 61 G HA3 -0.338 3.634 3.960 0.019 0.000 0.273 61 G C -0.398 174.510 174.900 0.013 0.000 1.036 61 G CA -0.112 44.946 45.100 -0.070 0.000 0.824 61 G HN 0.225 nan 8.290 nan 0.000 0.504 62 Y N 0.805 121.165 120.300 0.100 0.000 2.411 62 Y HA 0.319 4.880 4.550 0.018 0.000 0.333 62 Y C 1.290 177.218 175.900 0.046 0.000 1.186 62 Y CA -0.552 57.589 58.100 0.069 0.000 1.381 62 Y CB 0.549 39.058 38.460 0.081 0.000 1.273 62 Y HN 0.450 nan 8.280 nan 0.000 0.546 63 D N 1.327 121.853 120.400 0.210 0.000 2.927 63 D HA -0.227 4.424 4.640 0.019 0.000 0.236 63 D C -0.912 175.442 176.300 0.090 0.000 1.163 63 D CA 0.500 54.568 54.000 0.113 0.000 0.801 63 D CB -0.725 40.129 40.800 0.090 0.000 0.975 63 D HN 0.532 nan 8.370 nan 0.000 0.413 64 D N 1.170 121.619 120.400 0.082 0.000 2.505 64 D HA 0.163 4.815 4.640 0.019 0.000 0.242 64 D C 1.641 177.983 176.300 0.070 0.000 1.136 64 D CA -0.695 53.346 54.000 0.068 0.000 0.954 64 D CB 0.124 40.961 40.800 0.060 0.000 1.002 64 D HN 0.120 nan 8.370 nan 0.000 0.512 65 I N 1.791 122.397 120.570 0.060 0.000 2.185 65 I HA -0.232 3.949 4.170 0.019 0.000 0.246 65 I C 2.196 178.406 176.117 0.155 0.000 1.088 65 I CA 1.313 62.659 61.300 0.077 0.000 1.347 65 I CB -0.992 37.017 38.000 0.015 0.000 1.041 65 I HN 0.413 nan 8.210 nan 0.000 0.415 66 G N 0.769 109.655 108.800 0.145 0.000 2.586 66 G HA2 -0.331 3.640 3.960 0.019 0.000 0.218 66 G HA3 -0.331 3.640 3.960 0.019 0.000 0.218 66 G C 1.855 176.903 174.900 0.248 0.000 1.216 66 G CA 1.123 46.384 45.100 0.270 0.000 0.786 66 G HN 0.309 nan 8.290 nan 0.000 0.583 67 R N 0.431 121.003 120.500 0.120 0.000 2.096 67 R HA -0.124 4.227 4.340 0.019 0.000 0.229 67 R C 2.319 178.617 176.300 -0.002 0.000 1.134 67 R CA 2.071 58.184 56.100 0.022 0.000 0.917 67 R CB -0.690 29.610 30.300 0.001 0.000 0.832 67 R HN 0.286 nan 8.270 nan 0.000 0.430 68 D N -0.244 120.173 120.400 0.029 0.000 2.149 68 D HA -0.172 4.479 4.640 0.019 0.000 0.194 68 D C 1.804 178.112 176.300 0.015 0.000 1.001 68 D CA 2.101 56.111 54.000 0.017 0.000 0.849 68 D CB -0.464 40.361 40.800 0.042 0.000 0.939 68 D HN 0.396 nan 8.370 nan 0.000 0.449 69 T N 1.419 116.015 114.554 0.069 0.000 2.857 69 T HA -0.084 4.277 4.350 0.019 0.000 0.266 69 T C 1.844 176.512 174.700 -0.054 0.000 1.048 69 T CA 0.070 62.205 62.100 0.059 0.000 1.139 69 T CB -0.222 68.745 68.868 0.164 0.000 0.874 69 T HN 0.016 nan 8.240 nan 0.000 0.455 70 L N 2.054 123.235 121.223 -0.070 0.000 2.081 70 L HA -0.094 4.257 4.340 0.019 0.000 0.212 70 L C 2.037 178.730 176.870 -0.296 0.000 1.080 70 L CA 1.806 56.426 54.840 -0.366 0.000 0.754 70 L CB -1.096 40.558 42.059 -0.676 0.000 0.893 70 L HN 0.316 nan 8.230 nan 0.000 0.433 71 E N -0.825 119.250 120.200 -0.209 0.000 2.106 71 E HA -0.188 4.174 4.350 0.019 0.000 0.192 71 E C 2.078 178.626 176.600 -0.087 0.000 0.984 71 E CA 0.959 57.259 56.400 -0.167 0.000 0.806 71 E CB 0.016 29.648 29.700 -0.113 0.000 0.750 71 E HN 0.535 nan 8.360 nan 0.000 0.458 72 K N 0.578 120.931 120.400 -0.079 0.000 2.002 72 K HA -0.132 4.199 4.320 0.019 0.000 0.209 72 K C 2.275 178.804 176.600 -0.119 0.000 1.048 72 K CA 1.212 57.470 56.287 -0.049 0.000 0.930 72 K CB -0.419 32.081 32.500 0.000 0.000 0.714 72 K HN -0.015 nan 8.250 nan 0.000 0.438 73 V N 1.074 120.815 119.914 -0.288 0.000 2.220 73 V HA -0.316 3.815 4.120 0.019 0.000 0.250 73 V C 2.096 178.144 176.094 -0.076 0.000 1.056 73 V CA 1.972 64.142 62.300 -0.218 0.000 1.016 73 V CB -0.704 31.047 31.823 -0.119 0.000 0.639 73 V HN 0.225 nan 8.190 nan 0.000 0.446 74 Y N 0.414 120.438 120.300 -0.461 0.000 2.172 74 Y HA -0.375 4.186 4.550 0.019 0.000 0.280 74 Y C 2.354 178.055 175.900 -0.331 0.000 1.209 74 Y CA 1.924 59.628 58.100 -0.659 0.000 1.171 74 Y CB -0.805 37.284 38.460 -0.619 0.000 0.965 74 Y HN 0.257 nan 8.280 nan 0.000 0.520 75 A N -0.409 122.426 122.820 0.026 0.000 1.840 75 A HA -0.211 4.120 4.320 0.019 0.000 0.214 75 A C 1.966 179.615 177.584 0.107 0.000 1.198 75 A CA 1.767 53.864 52.037 0.100 0.000 0.608 75 A CB -1.020 18.038 19.000 0.097 0.000 0.839 75 A HN 0.423 nan 8.150 nan 0.000 0.443 76 D N -0.908 119.565 120.400 0.121 0.000 2.309 76 D HA -0.075 4.576 4.640 0.019 0.000 0.212 76 D C 1.397 177.822 176.300 0.207 0.000 0.968 76 D CA 1.152 55.259 54.000 0.178 0.000 0.882 76 D CB 0.072 41.021 40.800 0.249 0.000 0.918 76 D HN 0.153 nan 8.370 nan 0.000 0.503 77 V N -0.312 119.704 119.914 0.170 0.000 3.471 77 V HA 0.037 4.168 4.120 0.019 0.000 0.258 77 V C 0.876 177.196 176.094 0.377 0.000 1.192 77 V CA 0.514 62.959 62.300 0.241 0.000 1.116 77 V CB -0.208 31.748 31.823 0.222 0.000 0.792 77 V HN 0.164 nan 8.190 nan 0.000 0.459 78 F N 0.651 120.679 119.950 0.130 0.000 2.678 78 F HA 0.513 5.052 4.527 0.020 0.000 0.305 78 F C 1.816 177.321 175.800 -0.491 0.000 1.090 78 F CA -0.233 57.746 58.000 -0.035 0.000 1.272 78 F CB -0.196 38.843 39.000 0.066 0.000 1.060 78 F HN 0.257 nan 8.300 nan 0.000 0.576 79 G N 0.861 109.452 108.800 -0.349 0.000 2.160 79 G HA2 0.001 3.972 3.960 0.019 0.000 0.244 79 G HA3 0.001 3.972 3.960 0.019 0.000 0.244 79 G C 0.202 175.030 174.900 -0.120 0.000 1.022 79 G CA 0.132 44.910 45.100 -0.535 0.000 0.741 79 G HN 0.669 nan 8.290 nan 0.000 0.508 80 A N -1.113 121.721 122.820 0.023 0.000 2.346 80 A HA 0.909 5.240 4.320 0.019 0.000 0.313 80 A C 0.838 178.480 177.584 0.097 0.000 1.140 80 A CA 0.443 52.529 52.037 0.082 0.000 0.826 80 A CB 0.994 20.072 19.000 0.130 0.000 1.332 80 A HN 0.227 nan 8.150 nan 0.000 0.457 81 E N 0.192 120.450 120.200 0.096 0.000 2.005 81 E HA 0.129 4.490 4.350 0.019 0.000 0.191 81 E C 1.161 177.813 176.600 0.086 0.000 0.987 81 E CA 1.264 57.715 56.400 0.086 0.000 0.814 81 E CB -0.082 29.660 29.700 0.071 0.000 0.772 81 E HN 0.787 nan 8.360 nan 0.000 0.453 82 A N 0.147 123.017 122.820 0.083 0.000 2.274 82 A HA 0.689 5.020 4.320 0.019 0.000 0.297 82 A C 0.162 177.797 177.584 0.085 0.000 1.191 82 A CA 0.163 52.242 52.037 0.070 0.000 0.889 82 A CB 0.914 19.944 19.000 0.050 0.000 1.294 82 A HN 0.271 nan 8.150 nan 0.000 0.506 83 G N -1.401 107.434 108.800 0.058 0.000 2.734 83 G HA2 0.536 4.508 3.960 0.019 0.000 0.293 83 G HA3 0.536 4.508 3.960 0.019 0.000 0.293 83 G C -2.053 172.850 174.900 0.006 0.000 1.422 83 G CA -0.294 44.844 45.100 0.064 0.000 1.177 83 G HN 0.890 nan 8.290 nan 0.000 0.565 84 L N 3.121 124.351 121.223 0.011 0.000 2.342 84 L HA 0.824 5.176 4.340 0.019 0.000 0.276 84 L C -0.763 176.072 176.870 -0.059 0.000 0.997 84 L CA -1.155 53.661 54.840 -0.039 0.000 0.838 84 L CB 1.641 43.680 42.059 -0.033 0.000 1.224 84 L HN 0.734 nan 8.230 nan 0.000 0.416 85 V N 6.913 126.741 119.914 -0.143 0.000 2.610 85 V HA 0.734 4.865 4.120 0.019 0.000 0.288 85 V C -1.342 174.618 176.094 -0.223 0.000 1.055 85 V CA -0.262 61.912 62.300 -0.209 0.000 0.902 85 V CB 1.227 32.764 31.823 -0.476 0.000 1.030 85 V HN 0.898 nan 8.190 nan 0.000 0.448 86 R N 4.223 124.635 120.500 -0.147 0.000 2.739 86 R HA 0.648 4.999 4.340 0.019 0.000 0.271 86 R C -2.769 173.482 176.300 -0.081 0.000 1.010 86 R CA -1.767 54.262 56.100 -0.119 0.000 0.897 86 R CB 1.256 31.499 30.300 -0.095 0.000 1.236 86 R HN 0.262 nan 8.270 nan 0.000 0.466 87 P HA -0.161 nan 4.420 nan 0.000 0.218 87 P C 0.724 178.016 177.300 -0.015 0.000 1.148 87 P CA 1.170 64.253 63.100 -0.029 0.000 0.822 87 P CB 0.242 31.928 31.700 -0.023 0.000 0.784 88 Q N -0.262 119.523 119.800 -0.026 0.000 2.133 88 Q HA -0.131 4.220 4.340 0.019 0.000 0.208 88 Q C 0.887 176.880 176.000 -0.012 0.000 0.991 88 Q CA 0.912 56.708 55.803 -0.011 0.000 0.867 88 Q CB -1.115 27.607 28.738 -0.028 0.000 0.911 88 Q HN 0.318 nan 8.270 nan 0.000 0.417 89 I N 2.411 122.930 120.570 -0.084 0.000 2.577 89 I HA -0.057 4.124 4.170 0.019 0.000 0.299 89 I C 0.909 177.046 176.117 0.034 0.000 1.157 89 I CA 0.083 61.300 61.300 -0.138 0.000 1.418 89 I CB -0.113 37.793 38.000 -0.157 0.000 1.467 89 I HN 0.287 nan 8.210 nan 0.000 0.624 90 I N 2.620 123.301 120.570 0.185 0.000 3.428 90 I HA 0.060 4.241 4.170 0.019 0.000 0.286 90 I C 0.653 176.843 176.117 0.122 0.000 1.287 90 I CA 0.154 61.540 61.300 0.145 0.000 1.396 90 I CB -0.202 37.889 38.000 0.152 0.000 1.062 90 I HN 0.544 nan 8.210 nan 0.000 0.471 91 S N -1.125 114.665 115.700 0.149 0.000 2.578 91 S HA 0.518 4.999 4.470 0.019 0.000 0.272 91 S C 0.537 175.215 174.600 0.130 0.000 1.145 91 S CA -0.451 57.821 58.200 0.119 0.000 0.835 91 S CB 0.804 64.067 63.200 0.105 0.000 1.104 91 S HN 0.147 nan 8.310 nan 0.000 0.458 92 G N 1.216 110.071 108.800 0.092 0.000 2.446 92 G HA2 -0.128 3.843 3.960 0.019 0.000 0.217 92 G HA3 -0.128 3.843 3.960 0.019 0.000 0.217 92 G C 1.145 176.128 174.900 0.138 0.000 1.168 92 G CA 1.690 46.844 45.100 0.090 0.000 0.771 92 G HN 0.897 nan 8.290 nan 0.000 0.551 93 T N -0.382 114.260 114.554 0.147 0.000 2.685 93 T HA -0.223 4.138 4.350 0.019 0.000 0.268 93 T C 1.922 176.749 174.700 0.211 0.000 1.034 93 T CA 1.660 63.878 62.100 0.197 0.000 1.149 93 T CB -0.478 68.486 68.868 0.160 0.000 0.860 93 T HN 0.619 nan 8.240 nan 0.000 0.449 94 H N 0.676 119.791 119.070 0.076 0.000 2.326 94 H HA 0.023 4.590 4.556 0.019 0.000 0.301 94 H C 2.555 177.922 175.328 0.064 0.000 1.081 94 H CA 0.835 56.919 56.048 0.060 0.000 1.334 94 H CB -0.193 29.595 29.762 0.042 0.000 1.385 94 H HN 0.364 nan 8.280 nan 0.000 0.504 95 A N 1.094 123.992 122.820 0.130 0.000 1.896 95 A HA -0.250 4.081 4.320 0.019 0.000 0.220 95 A C 2.423 180.064 177.584 0.095 0.000 1.206 95 A CA 2.216 54.279 52.037 0.044 0.000 0.647 95 A CB -0.993 18.027 19.000 0.034 0.000 0.828 95 A HN 0.501 nan 8.150 nan 0.000 0.455 96 I N -1.222 119.454 120.570 0.176 0.000 2.252 96 I HA -0.182 3.999 4.170 0.019 0.000 0.245 96 I C 2.799 178.959 176.117 0.072 0.000 1.102 96 I CA 1.336 62.757 61.300 0.203 0.000 1.385 96 I CB -0.319 37.893 38.000 0.354 0.000 1.064 96 I HN 0.378 nan 8.210 nan 0.000 0.414 97 S N 0.232 116.018 115.700 0.142 0.000 2.353 97 S HA -0.226 4.255 4.470 0.019 0.000 0.222 97 S C 2.148 176.897 174.600 0.248 0.000 1.035 97 S CA 2.402 60.719 58.200 0.195 0.000 1.025 97 S CB -0.380 62.959 63.200 0.231 0.000 0.902 97 S HN 0.449 nan 8.310 nan 0.000 0.440 98 T N 2.001 116.683 114.554 0.213 0.000 2.665 98 T HA -0.110 4.251 4.350 0.019 0.000 0.268 98 T C 1.990 176.717 174.700 0.045 0.000 1.035 98 T CA 1.536 63.711 62.100 0.125 0.000 1.151 98 T CB -0.687 68.179 68.868 -0.003 0.000 0.862 98 T HN 0.522 nan 8.240 nan 0.000 0.438 99 A N 0.790 123.577 122.820 -0.055 0.000 1.897 99 A HA 0.128 4.459 4.320 0.019 0.000 0.215 99 A C 2.336 179.739 177.584 -0.302 0.000 1.181 99 A CA 0.912 52.823 52.037 -0.209 0.000 0.620 99 A CB -0.645 18.136 19.000 -0.365 0.000 0.821 99 A HN 0.445 nan 8.150 nan 0.000 0.443 100 L N -2.211 118.834 121.223 -0.298 0.000 2.023 100 L HA -0.104 4.247 4.340 0.019 0.000 0.205 100 L C 2.455 179.267 176.870 -0.098 0.000 1.073 100 L CA 1.314 56.006 54.840 -0.246 0.000 0.745 100 L CB -0.648 41.316 42.059 -0.159 0.000 0.900 100 L HN 0.341 nan 8.230 nan 0.000 0.435 101 F N 0.552 120.504 119.950 0.003 0.000 2.293 101 F HA -0.084 4.454 4.527 0.018 0.000 0.300 101 F C 2.415 178.192 175.800 -0.039 0.000 1.086 101 F CA 1.261 59.261 58.000 0.000 0.000 1.375 101 F CB -0.896 38.083 39.000 -0.035 0.000 1.045 101 F HN 0.016 nan 8.300 nan 0.000 0.516 102 G N -0.727 108.160 108.800 0.144 0.000 2.471 102 G HA2 -0.136 3.835 3.960 0.019 0.000 0.219 102 G HA3 -0.136 3.835 3.960 0.019 0.000 0.219 102 G C 1.619 176.566 174.900 0.078 0.000 1.125 102 G CA 0.766 45.926 45.100 0.099 0.000 0.775 102 G HN 0.400 nan 8.290 nan 0.000 0.548 103 I N -0.478 120.107 120.570 0.025 0.000 3.616 103 I HA 0.280 4.461 4.170 0.019 0.000 0.296 103 I C 0.412 176.522 176.117 -0.011 0.000 1.226 103 I CA -0.098 61.211 61.300 0.015 0.000 1.394 103 I CB 0.415 38.386 38.000 -0.049 0.000 1.171 103 I HN -0.081 nan 8.210 nan 0.000 0.442 104 L N 2.815 124.003 121.223 -0.059 0.000 2.319 104 L HA 0.277 4.629 4.340 0.019 0.000 0.280 104 L C -0.012 176.830 176.870 -0.048 0.000 1.099 104 L CA -0.066 54.702 54.840 -0.121 0.000 0.828 104 L CB 0.257 42.125 42.059 -0.319 0.000 1.150 104 L HN 0.104 nan 8.230 nan 0.000 0.442 105 R N 3.225 123.706 120.500 -0.032 0.000 2.854 105 R HA 0.467 4.819 4.340 0.019 0.000 0.271 105 R C -2.554 173.764 176.300 0.030 0.000 0.996 105 R CA -2.612 53.505 56.100 0.029 0.000 0.961 105 R CB 1.106 31.428 30.300 0.037 0.000 1.182 105 R HN 0.188 nan 8.270 nan 0.000 0.479 106 P HA 0.037 nan 4.420 nan 0.000 0.258 106 P C 0.525 177.847 177.300 0.037 0.000 1.187 106 P CA 1.046 64.199 63.100 0.087 0.000 0.767 106 P CB 0.151 31.917 31.700 0.109 0.000 0.770 107 G N 1.959 110.769 108.800 0.016 0.000 2.205 107 G HA2 -0.128 3.844 3.960 0.019 0.000 0.180 107 G HA3 -0.128 3.844 3.960 0.019 0.000 0.180 107 G C -0.250 174.639 174.900 -0.018 0.000 1.004 107 G CA -0.482 44.618 45.100 0.001 0.000 0.670 107 G HN 0.469 nan 8.290 nan 0.000 0.496 108 D N 0.660 121.035 120.400 -0.043 0.000 2.326 108 D HA 0.628 5.280 4.640 0.019 0.000 0.248 108 D C 0.032 176.274 176.300 -0.096 0.000 1.001 108 D CA -0.159 53.802 54.000 -0.064 0.000 0.961 108 D CB 1.419 42.167 40.800 -0.087 0.000 1.183 108 D HN 0.411 nan 8.370 nan 0.000 0.502 109 E N 0.209 120.370 120.200 -0.065 0.000 2.238 109 E HA 0.414 4.776 4.350 0.019 0.000 0.267 109 E C -0.932 175.634 176.600 -0.057 0.000 0.887 109 E CA -0.941 55.429 56.400 -0.051 0.000 0.769 109 E CB 2.583 32.309 29.700 0.043 0.000 1.187 109 E HN 0.124 nan 8.360 nan 0.000 0.416 110 L N 3.207 124.406 121.223 -0.040 0.000 2.307 110 L HA 0.430 4.781 4.340 0.019 0.000 0.282 110 L C -1.447 175.496 176.870 0.120 0.000 1.051 110 L CA -0.580 54.302 54.840 0.070 0.000 0.804 110 L CB 0.965 43.135 42.059 0.185 0.000 1.197 110 L HN 0.433 nan 8.230 nan 0.000 0.431 111 L N 5.750 127.039 121.223 0.109 0.000 2.433 111 L HA 0.397 4.748 4.340 0.019 0.000 0.256 111 L C -1.286 175.655 176.870 0.119 0.000 1.063 111 L CA -0.171 54.707 54.840 0.062 0.000 0.922 111 L CB 0.299 42.355 42.059 -0.005 0.000 1.238 111 L HN 0.517 nan 8.230 nan 0.000 0.466 112 Y N 4.244 124.570 120.300 0.043 0.000 2.569 112 Y HA 0.122 4.683 4.550 0.019 0.000 0.332 112 Y C 1.570 177.466 175.900 -0.008 0.000 1.120 112 Y CA 0.660 58.799 58.100 0.065 0.000 1.416 112 Y CB 0.814 39.367 38.460 0.154 0.000 1.210 112 Y HN 0.615 nan 8.280 nan 0.000 0.528 113 I N -1.026 119.528 120.570 -0.028 0.000 4.187 113 I HA 0.091 4.272 4.170 0.019 0.000 0.326 113 I C 1.345 177.404 176.117 -0.097 0.000 1.302 113 I CA 0.475 61.723 61.300 -0.086 0.000 1.196 113 I CB 0.076 37.978 38.000 -0.163 0.000 1.095 113 I HN 0.512 nan 8.210 nan 0.000 0.411 114 T N -0.523 114.014 114.554 -0.029 0.000 3.284 114 T HA 0.525 4.886 4.350 0.019 0.000 0.252 114 T C 0.991 175.830 174.700 0.232 0.000 1.144 114 T CA 0.317 62.486 62.100 0.115 0.000 1.021 114 T CB -0.734 68.282 68.868 0.246 0.000 0.984 114 T HN 0.845 nan 8.240 nan 0.000 0.545 115 G N 1.353 110.260 108.800 0.177 0.000 2.627 115 G HA2 -0.142 3.829 3.960 0.019 0.000 0.214 115 G HA3 -0.142 3.829 3.960 0.019 0.000 0.214 115 G C -0.802 174.216 174.900 0.197 0.000 1.331 115 G CA -0.987 44.206 45.100 0.156 0.000 0.891 115 G HN 0.363 nan 8.290 nan 0.000 0.539 116 K N 2.169 122.649 120.400 0.134 0.000 2.320 116 K HA 0.096 4.427 4.320 0.019 0.000 0.273 116 K C -1.331 175.337 176.600 0.114 0.000 1.146 116 K CA -0.052 56.300 56.287 0.109 0.000 1.144 116 K CB 0.278 32.829 32.500 0.085 0.000 0.878 116 K HN 0.398 nan 8.250 nan 0.000 0.458 117 P HA -0.058 nan 4.420 nan 0.000 0.271 117 P C -0.263 177.006 177.300 -0.051 0.000 1.244 117 P CA -0.159 62.915 63.100 -0.044 0.000 0.793 117 P CB 0.187 31.559 31.700 -0.546 0.000 0.984 118 Y N -1.555 118.774 120.300 0.048 0.000 2.385 118 Y HA 0.089 4.650 4.550 0.019 0.000 0.346 118 Y C 1.444 177.351 175.900 0.011 0.000 1.270 118 Y CA -0.336 57.808 58.100 0.073 0.000 1.472 118 Y CB -0.990 37.541 38.460 0.119 0.000 1.354 118 Y HN 0.209 nan 8.280 nan 0.000 0.611 119 D N 0.765 121.264 120.400 0.165 0.000 2.172 119 D HA -0.182 4.469 4.640 0.019 0.000 0.196 119 D C 1.934 178.174 176.300 -0.101 0.000 0.999 119 D CA 2.486 56.487 54.000 0.002 0.000 0.856 119 D CB -0.442 40.367 40.800 0.015 0.000 0.934 119 D HN 0.855 nan 8.370 nan 0.000 0.453 120 T N 0.100 114.655 114.554 0.000 0.000 2.867 120 T HA -0.059 4.302 4.350 0.019 0.000 0.268 120 T C 2.130 176.672 174.700 -0.263 0.000 1.057 120 T CA 0.400 62.485 62.100 -0.025 0.000 1.136 120 T CB -0.135 68.921 68.868 0.314 0.000 0.874 120 T HN 0.175 nan 8.240 nan 0.000 0.466 121 L N 0.606 121.483 121.223 -0.577 0.000 2.217 121 L HA 0.005 4.356 4.340 0.019 0.000 0.211 121 L C 2.814 179.355 176.870 -0.548 0.000 1.107 121 L CA 1.010 55.493 54.840 -0.596 0.000 0.783 121 L CB -0.430 41.158 42.059 -0.785 0.000 0.919 121 L HN 0.337 nan 8.230 nan 0.000 0.442 122 E N 0.283 120.228 120.200 -0.426 0.000 2.171 122 E HA -0.277 4.084 4.350 0.019 0.000 0.197 122 E C 1.764 178.186 176.600 -0.295 0.000 0.997 122 E CA 1.492 57.694 56.400 -0.329 0.000 0.810 122 E CB 0.221 29.798 29.700 -0.206 0.000 0.738 122 E HN 0.542 nan 8.360 nan 0.000 0.467 123 E N -0.350 119.691 120.200 -0.266 0.000 2.075 123 E HA -0.031 4.330 4.350 0.019 0.000 0.190 123 E C 2.057 178.510 176.600 -0.244 0.000 0.969 123 E CA 0.421 56.699 56.400 -0.203 0.000 0.815 123 E CB 0.112 29.728 29.700 -0.139 0.000 0.776 123 E HN 0.214 nan 8.360 nan 0.000 0.457 124 I N 1.129 121.511 120.570 -0.313 0.000 2.286 124 I HA -0.243 3.939 4.170 0.019 0.000 0.248 124 I C 2.471 178.181 176.117 -0.678 0.000 1.115 124 I CA 0.970 62.053 61.300 -0.363 0.000 1.392 124 I CB -0.250 37.530 38.000 -0.366 0.000 1.065 124 I HN 0.102 nan 8.210 nan 0.000 0.418 125 V N -1.276 118.128 119.914 -0.849 0.000 2.591 125 V HA 0.250 4.381 4.120 0.019 0.000 0.249 125 V C 1.582 177.439 176.094 -0.395 0.000 1.053 125 V CA 1.022 62.722 62.300 -1.000 0.000 1.068 125 V CB -0.774 30.471 31.823 -0.964 0.000 0.689 125 V HN 0.571 nan 8.190 nan 0.000 0.462 126 G N -0.573 108.055 108.800 -0.285 0.000 2.141 126 G HA2 -0.210 3.761 3.960 0.019 0.000 0.195 126 G HA3 -0.210 3.761 3.960 0.019 0.000 0.195 126 G C 0.501 175.366 174.900 -0.059 0.000 1.012 126 G CA 0.452 45.484 45.100 -0.114 0.000 0.696 126 G HN 1.108 nan 8.290 nan 0.000 0.508 127 V N -0.687 119.172 119.914 -0.092 0.000 3.306 127 V HA 0.326 4.457 4.120 0.019 0.000 0.264 127 V C 2.206 178.278 176.094 -0.036 0.000 1.149 127 V CA 2.624 64.914 62.300 -0.016 0.000 1.143 127 V CB 0.118 31.967 31.823 0.043 0.000 0.767 127 V HN 0.617 nan 8.190 nan 0.000 0.476 128 R N 0.510 120.964 120.500 -0.077 0.000 2.450 128 R HA 0.412 4.763 4.340 0.019 0.000 0.149 128 R C 1.371 177.633 176.300 -0.063 0.000 1.895 128 R CA 0.935 56.991 56.100 -0.073 0.000 1.488 128 R CB -0.725 29.512 30.300 -0.104 0.000 1.316 128 R HN 0.272 nan 8.270 nan 0.000 0.474 129 G N 1.631 110.385 108.800 -0.077 0.000 2.720 129 G HA2 0.037 4.008 3.960 0.019 0.000 0.237 129 G HA3 0.037 4.008 3.960 0.019 0.000 0.237 129 G C -0.731 174.146 174.900 -0.039 0.000 1.239 129 G CA -0.321 44.744 45.100 -0.058 0.000 0.847 129 G HN 0.401 nan 8.290 nan 0.000 0.593 130 K N 1.220 121.605 120.400 -0.025 0.000 2.408 130 K HA 0.208 4.539 4.320 0.019 0.000 0.231 130 K C 1.356 177.954 176.600 -0.004 0.000 1.261 130 K CA 0.590 56.870 56.287 -0.011 0.000 1.193 130 K CB -0.244 32.251 32.500 -0.008 0.000 1.431 130 K HN 0.814 nan 8.250 nan 0.000 0.243 131 G N 1.479 110.277 108.800 -0.003 0.000 2.451 131 G HA2 -0.267 3.704 3.960 0.019 0.000 0.296 131 G HA3 -0.267 3.704 3.960 0.019 0.000 0.296 131 G C 0.363 175.284 174.900 0.036 0.000 0.922 131 G CA 0.514 45.628 45.100 0.024 0.000 1.074 131 G HN 0.475 nan 8.290 nan 0.000 0.509 132 V N -1.877 118.046 119.914 0.015 0.000 2.054 132 V HA 0.593 4.724 4.120 0.019 0.000 0.243 132 V C 1.484 177.596 176.094 0.031 0.000 1.480 132 V CA -0.051 62.258 62.300 0.014 0.000 1.440 132 V CB -0.369 31.449 31.823 -0.008 0.000 1.489 132 V HN 2.085 nan 8.190 nan 0.000 0.502 133 G N 2.158 111.010 108.800 0.087 0.000 2.165 133 G HA2 -0.184 3.787 3.960 0.019 0.000 0.226 133 G HA3 -0.184 3.787 3.960 0.019 0.000 0.226 133 G C 0.109 175.155 174.900 0.243 0.000 1.035 133 G CA 0.248 45.438 45.100 0.151 0.000 0.744 133 G HN 1.651 nan 8.290 nan 0.000 0.501 134 S N -1.091 114.761 115.700 0.254 0.000 2.687 134 S HA 0.749 5.230 4.470 0.019 0.000 0.283 134 S C 1.296 176.134 174.600 0.397 0.000 1.170 134 S CA -0.254 58.080 58.200 0.224 0.000 1.008 134 S CB 1.030 64.245 63.200 0.026 0.000 1.026 134 S HN 0.358 nan 8.310 nan 0.000 0.541 135 F N 0.990 121.038 119.950 0.163 0.000 2.167 135 F HA -0.118 4.420 4.527 0.018 0.000 0.301 135 F C 2.413 178.316 175.800 0.171 0.000 1.066 135 F CA 1.352 59.423 58.000 0.120 0.000 1.285 135 F CB -0.982 38.009 39.000 -0.015 0.000 1.032 135 F HN 0.677 nan 8.300 nan 0.000 0.495 136 K N 0.229 120.817 120.400 0.313 0.000 2.057 136 K HA -0.176 4.155 4.320 0.019 0.000 0.207 136 K C 1.909 178.617 176.600 0.181 0.000 1.049 136 K CA 1.422 57.830 56.287 0.202 0.000 0.931 136 K CB -0.188 32.389 32.500 0.130 0.000 0.714 136 K HN 0.325 nan 8.250 nan 0.000 0.440 137 E N -0.664 119.664 120.200 0.214 0.000 2.274 137 E HA -0.142 4.219 4.350 0.019 0.000 0.194 137 E C 0.902 177.522 176.600 0.034 0.000 0.996 137 E CA 0.901 57.365 56.400 0.108 0.000 0.840 137 E CB 0.079 29.838 29.700 0.098 0.000 0.772 137 E HN 0.416 nan 8.360 nan 0.000 0.491 138 Y N 0.687 121.083 120.300 0.159 0.000 2.571 138 Y HA 0.159 4.721 4.550 0.019 0.000 0.275 138 Y C -0.113 175.850 175.900 0.104 0.000 1.179 138 Y CA -0.323 57.865 58.100 0.147 0.000 1.242 138 Y CB -0.312 38.291 38.460 0.238 0.000 1.126 138 Y HN 0.032 nan 8.280 nan 0.000 0.524 139 N N 0.713 119.525 118.700 0.186 0.000 2.740 139 N HA -0.222 4.530 4.740 0.019 0.000 0.248 139 N C -0.976 174.592 175.510 0.097 0.000 1.062 139 N CA 0.234 53.353 53.050 0.114 0.000 0.704 139 N CB -1.385 37.143 38.487 0.069 0.000 0.968 139 N HN 0.311 nan 8.380 nan 0.000 0.547 140 I N 0.463 121.104 120.570 0.118 0.000 2.404 140 I HA 0.410 4.591 4.170 0.019 0.000 0.293 140 I C 1.182 177.313 176.117 0.023 0.000 0.992 140 I CA -0.819 60.467 61.300 -0.024 0.000 1.149 140 I CB 1.622 39.460 38.000 -0.269 0.000 1.315 140 I HN 0.121 nan 8.210 nan 0.000 0.446 141 G N 4.652 113.450 108.800 -0.004 0.000 2.476 141 G HA2 0.387 4.358 3.960 0.019 0.000 0.286 141 G HA3 0.387 4.358 3.960 0.019 0.000 0.286 141 G C -1.636 173.346 174.900 0.137 0.000 1.177 141 G CA -0.089 45.060 45.100 0.082 0.000 0.870 141 G HN 0.586 nan 8.290 nan 0.000 0.528 142 Y N 1.051 121.403 120.300 0.087 0.000 2.396 142 Y HA 0.558 5.119 4.550 0.019 0.000 0.332 142 Y C -1.240 174.710 175.900 0.084 0.000 1.034 142 Y CA -1.339 56.832 58.100 0.117 0.000 1.057 142 Y CB 1.739 40.346 38.460 0.245 0.000 1.220 142 Y HN 0.444 nan 8.280 nan 0.000 0.440 143 N N 4.086 122.402 118.700 -0.640 0.000 2.371 143 N HA 0.646 5.397 4.740 0.019 0.000 0.291 143 N C -1.642 173.521 175.510 -0.579 0.000 1.053 143 N CA -0.461 52.195 53.050 -0.656 0.000 0.870 143 N CB 2.252 40.588 38.487 -0.251 0.000 1.503 143 N HN 0.826 nan 8.380 nan 0.000 0.485 144 A N 2.188 124.686 122.820 -0.537 0.000 2.276 144 A HA 0.496 4.827 4.320 0.019 0.000 0.316 144 A C 0.032 177.569 177.584 -0.079 0.000 1.229 144 A CA -0.550 51.399 52.037 -0.147 0.000 0.851 144 A CB 0.516 19.515 19.000 -0.003 0.000 1.165 144 A HN 0.384 nan 8.150 nan 0.000 0.513 145 V N 5.211 125.103 119.914 -0.038 0.000 2.455 145 V HA 0.201 4.332 4.120 0.019 0.000 0.273 145 V C -2.062 174.020 176.094 -0.019 0.000 1.045 145 V CA -1.112 61.162 62.300 -0.043 0.000 0.976 145 V CB 0.805 32.589 31.823 -0.065 0.000 0.993 145 V HN 0.755 nan 8.190 nan 0.000 0.475 146 P HA 0.180 nan 4.420 nan 0.000 0.268 146 P C 0.038 177.331 177.300 -0.012 0.000 1.204 146 P CA -0.132 62.969 63.100 0.002 0.000 0.768 146 P CB 0.510 32.210 31.700 0.000 0.000 0.842 147 L N 1.499 122.729 121.223 0.012 0.000 2.474 147 L HA 0.099 4.450 4.340 0.019 0.000 0.259 147 L C 1.195 178.059 176.870 -0.010 0.000 1.232 147 L CA 0.107 54.950 54.840 0.005 0.000 0.821 147 L CB -0.223 41.878 42.059 0.071 0.000 1.108 147 L HN 0.351 nan 8.230 nan 0.000 0.495 148 T N 0.124 114.665 114.554 -0.020 0.000 2.903 148 T HA -0.022 4.339 4.350 0.019 0.000 0.314 148 T C 0.997 175.700 174.700 0.005 0.000 1.078 148 T CA -0.339 61.754 62.100 -0.012 0.000 1.114 148 T CB 0.628 69.487 68.868 -0.014 0.000 0.987 148 T HN 0.517 nan 8.240 nan 0.000 0.548 149 E N 0.917 121.118 120.200 0.003 0.000 2.396 149 E HA -0.005 4.357 4.350 0.019 0.000 0.200 149 E C 1.827 178.430 176.600 0.004 0.000 1.023 149 E CA 0.840 57.242 56.400 0.004 0.000 0.857 149 E CB -0.101 29.601 29.700 0.002 0.000 0.775 149 E HN 0.740 nan 8.360 nan 0.000 0.525 150 G N -1.282 107.522 108.800 0.007 0.000 3.575 150 G HA2 0.383 4.354 3.960 0.019 0.000 0.273 150 G HA3 0.383 4.354 3.960 0.019 0.000 0.273 150 G C 0.903 175.814 174.900 0.018 0.000 1.053 150 G CA -0.083 45.021 45.100 0.007 0.000 0.803 150 G HN 0.340 nan 8.290 nan 0.000 0.528 151 G N -0.504 108.314 108.800 0.030 0.000 2.176 151 G HA2 -0.233 3.738 3.960 0.019 0.000 0.253 151 G HA3 -0.233 3.738 3.960 0.019 0.000 0.253 151 G C 0.412 175.405 174.900 0.155 0.000 0.979 151 G CA 0.202 45.336 45.100 0.056 0.000 0.641 151 G HN 0.281 nan 8.290 nan 0.000 0.530 152 L N 0.499 121.782 121.223 0.100 0.000 2.488 152 L HA 0.731 5.083 4.340 0.019 0.000 0.249 152 L C 1.416 178.245 176.870 -0.068 0.000 1.151 152 L CA -0.596 54.285 54.840 0.069 0.000 0.806 152 L CB 0.629 42.699 42.059 0.018 0.000 1.261 152 L HN 0.574 nan 8.230 nan 0.000 0.484 153 V N -1.378 118.345 119.914 -0.318 0.000 2.481 153 V HA 0.325 4.456 4.120 0.019 0.000 0.286 153 V C 0.129 175.885 176.094 -0.563 0.000 1.042 153 V CA -0.803 61.170 62.300 -0.545 0.000 0.928 153 V CB 1.358 32.608 31.823 -0.956 0.000 0.986 153 V HN 0.684 nan 8.190 nan 0.000 0.462 154 D N 3.892 124.073 120.400 -0.365 0.000 2.545 154 D HA 0.156 4.807 4.640 0.019 0.000 0.227 154 D C 0.696 176.861 176.300 -0.224 0.000 1.150 154 D CA 0.009 53.879 54.000 -0.216 0.000 1.046 154 D CB -0.044 40.690 40.800 -0.111 0.000 1.098 154 D HN 0.661 nan 8.370 nan 0.000 0.502 155 F N 1.361 121.177 119.950 -0.224 0.000 2.408 155 F HA -0.111 4.427 4.527 0.018 0.000 0.300 155 F C 2.116 177.888 175.800 -0.047 0.000 1.090 155 F CA 0.764 58.545 58.000 -0.366 0.000 1.427 155 F CB 0.116 38.730 39.000 -0.643 0.000 1.070 155 F HN 0.303 nan 8.300 nan 0.000 0.549 156 E N -0.071 120.216 120.200 0.144 0.000 2.033 156 E HA -0.054 4.307 4.350 0.019 0.000 0.189 156 E C 2.416 179.069 176.600 0.088 0.000 0.979 156 E CA 1.120 57.599 56.400 0.132 0.000 0.802 156 E CB -0.507 29.243 29.700 0.082 0.000 0.763 156 E HN 0.215 nan 8.360 nan 0.000 0.449 157 A N 0.531 123.371 122.820 0.033 0.000 1.972 157 A HA -0.139 4.192 4.320 0.019 0.000 0.219 157 A C 2.391 179.978 177.584 0.005 0.000 1.169 157 A CA 1.182 53.222 52.037 0.005 0.000 0.635 157 A CB -0.688 18.299 19.000 -0.022 0.000 0.810 157 A HN 0.132 nan 8.150 nan 0.000 0.446 158 V N -0.218 119.705 119.914 0.015 0.000 2.233 158 V HA -0.271 3.860 4.120 0.019 0.000 0.247 158 V C 2.919 179.097 176.094 0.139 0.000 1.050 158 V CA 2.152 64.486 62.300 0.057 0.000 1.010 158 V CB -1.151 30.704 31.823 0.054 0.000 0.637 158 V HN 0.589 nan 8.190 nan 0.000 0.444 159 A N -0.911 122.064 122.820 0.259 0.000 2.206 159 A HA 0.338 4.670 4.320 0.019 0.000 0.211 159 A C 2.057 179.683 177.584 0.069 0.000 1.158 159 A CA 1.238 53.403 52.037 0.212 0.000 0.761 159 A CB -0.353 18.819 19.000 0.286 0.000 0.801 159 A HN 0.573 nan 8.150 nan 0.000 0.473 160 A N -1.271 121.575 122.820 0.044 0.000 2.252 160 A HA 0.585 4.916 4.320 0.019 0.000 0.213 160 A C 1.832 179.377 177.584 -0.064 0.000 1.188 160 A CA 0.905 52.944 52.037 0.003 0.000 0.863 160 A CB -0.150 18.860 19.000 0.018 0.000 0.893 160 A HN 0.832 nan 8.150 nan 0.000 0.495 161 A N -0.376 122.380 122.820 -0.107 0.000 2.348 161 A HA 0.446 4.777 4.320 0.019 0.000 0.224 161 A C 0.620 177.950 177.584 -0.423 0.000 1.227 161 A CA -0.052 51.832 52.037 -0.254 0.000 0.885 161 A CB -0.288 18.613 19.000 -0.164 0.000 0.933 161 A HN 0.350 nan 8.150 nan 0.000 0.506 162 I N 3.337 123.763 120.570 -0.239 0.000 2.234 162 I HA 0.145 4.327 4.170 0.019 0.000 0.287 162 I C 0.613 176.666 176.117 -0.108 0.000 1.131 162 I CA -0.446 60.752 61.300 -0.170 0.000 1.335 162 I CB -0.598 37.372 38.000 -0.050 0.000 1.511 162 I HN 0.434 nan 8.210 nan 0.000 0.588 163 H N 1.403 120.473 119.070 0.001 0.000 2.294 163 H HA 0.226 4.793 4.556 0.019 0.000 0.318 163 H C 1.327 176.652 175.328 -0.005 0.000 1.644 163 H CA -0.249 55.797 56.048 -0.003 0.000 1.466 163 H CB 0.376 30.137 29.762 -0.003 0.000 1.735 163 H HN 0.370 nan 8.280 nan 0.000 0.676 164 S N -0.661 115.144 115.700 0.175 0.000 2.507 164 S HA -0.124 4.357 4.470 0.019 0.000 0.235 164 S C 0.796 175.436 174.600 0.066 0.000 0.988 164 S CA 0.635 58.880 58.200 0.076 0.000 0.944 164 S CB -0.320 62.899 63.200 0.031 0.000 0.762 164 S HN 0.502 nan 8.310 nan 0.000 0.526 165 N N 1.566 120.328 118.700 0.104 0.000 2.320 165 N HA 0.191 4.942 4.740 0.019 0.000 0.237 165 N C -0.958 174.612 175.510 0.100 0.000 1.129 165 N CA 0.151 53.242 53.050 0.068 0.000 0.854 165 N CB 0.610 39.096 38.487 -0.002 0.000 1.083 165 N HN 0.305 nan 8.380 nan 0.000 0.504 166 T N 0.406 115.018 114.554 0.097 0.000 3.262 166 T HA 0.176 4.537 4.350 0.019 0.000 0.374 166 T C 0.609 175.320 174.700 0.018 0.000 1.504 166 T CA -0.431 61.700 62.100 0.052 0.000 1.158 166 T CB 1.050 69.938 68.868 0.033 0.000 1.157 166 T HN 0.098 nan 8.240 nan 0.000 0.644 170 G N 5.494 114.226 108.800 -0.114 0.000 2.416 170 G HA2 0.820 4.791 3.960 0.019 0.000 0.324 170 G HA3 0.820 4.791 3.960 0.019 0.000 0.324 170 G C -1.086 173.333 174.900 -0.802 0.000 1.194 170 G CA -0.374 44.436 45.100 -0.485 0.000 0.922 170 G HN 0.394 nan 8.290 nan 0.000 0.467 171 I N 1.206 121.356 120.570 -0.700 0.000 2.529 171 I HA 0.204 4.385 4.170 0.019 0.000 0.284 171 I C -0.315 175.630 176.117 -0.286 0.000 1.088 171 I CA -0.449 60.589 61.300 -0.436 0.000 1.062 171 I CB 2.392 40.236 38.000 -0.259 0.000 1.218 171 I HN 0.456 nan 8.210 nan 0.000 0.442 172 Q N 6.264 126.029 119.800 -0.057 0.000 2.331 172 Q HA 0.333 4.684 4.340 0.019 0.000 0.257 172 Q C 0.865 176.978 176.000 0.189 0.000 0.957 172 Q CA -0.324 55.572 55.803 0.155 0.000 0.923 172 Q CB 1.418 30.394 28.738 0.396 0.000 1.212 172 Q HN 0.642 nan 8.270 nan 0.000 0.443 173 R N 2.449 123.017 120.500 0.112 0.000 2.055 173 R HA 0.019 4.370 4.340 0.019 0.000 0.228 173 R C 0.574 176.921 176.300 0.077 0.000 1.143 173 R CA 0.925 57.099 56.100 0.123 0.000 0.945 173 R CB -0.012 30.318 30.300 0.049 0.000 0.841 173 R HN 0.577 nan 8.270 nan 0.000 0.429 174 S N -0.293 115.453 115.700 0.076 0.000 2.603 174 S HA 0.049 4.530 4.470 0.019 0.000 0.268 174 S C 0.916 175.519 174.600 0.004 0.000 1.317 174 S CA -0.461 57.763 58.200 0.039 0.000 1.012 174 S CB 1.166 64.449 63.200 0.138 0.000 0.926 174 S HN 0.437 nan 8.310 nan 0.000 0.539 175 K N 2.437 122.795 120.400 -0.070 0.000 2.186 175 K HA 0.275 4.606 4.320 0.019 0.000 0.202 175 K C 1.373 177.959 176.600 -0.023 0.000 1.052 175 K CA 0.697 56.936 56.287 -0.080 0.000 0.965 175 K CB -0.799 31.631 32.500 -0.117 0.000 0.746 175 K HN 0.866 nan 8.250 nan 0.000 0.457 176 G N 1.481 110.227 108.800 -0.090 0.000 2.527 176 G HA2 -0.340 3.631 3.960 0.019 0.000 0.262 176 G HA3 -0.340 3.631 3.960 0.019 0.000 0.262 176 G C 0.210 174.848 174.900 -0.436 0.000 1.153 176 G CA 0.298 45.310 45.100 -0.146 0.000 0.954 176 G HN 0.371 nan 8.290 nan 0.000 0.552 177 Y N 2.402 122.626 120.300 -0.127 0.000 2.524 177 Y HA 0.630 5.191 4.550 0.019 0.000 0.266 177 Y C 1.715 177.642 175.900 0.045 0.000 1.180 177 Y CA 0.358 58.388 58.100 -0.117 0.000 1.244 177 Y CB 0.247 38.614 38.460 -0.155 0.000 1.125 177 Y HN 0.780 nan 8.280 nan 0.000 0.524 178 A N 0.161 123.061 122.820 0.133 0.000 2.401 178 A HA 0.219 4.550 4.320 0.019 0.000 0.259 178 A C 1.154 178.775 177.584 0.060 0.000 1.103 178 A CA -0.010 52.088 52.037 0.101 0.000 0.789 178 A CB 0.364 19.414 19.000 0.083 0.000 1.035 178 A HN 0.226 nan 8.150 nan 0.000 0.491 179 T N 1.041 115.624 114.554 0.048 0.000 3.380 179 T HA 0.166 4.527 4.350 0.019 0.000 0.250 179 T C 0.513 175.199 174.700 -0.024 0.000 1.082 179 T CA -0.026 62.084 62.100 0.016 0.000 0.968 179 T CB -1.080 67.796 68.868 0.014 0.000 1.027 179 T HN 0.751 nan 8.240 nan 0.000 0.575 180 R N 0.530 121.001 120.500 -0.047 0.000 2.532 180 R HA 0.712 5.063 4.340 0.019 0.000 0.295 180 R C -3.149 173.034 176.300 -0.194 0.000 0.968 180 R CA -2.457 53.581 56.100 -0.104 0.000 0.916 180 R CB -0.488 29.755 30.300 -0.095 0.000 1.124 180 R HN -0.049 nan 8.270 nan 0.000 0.463 181 P HA 0.019 nan 4.420 nan 0.000 0.267 181 P C -0.616 176.420 177.300 -0.442 0.000 1.201 181 P CA -0.001 62.953 63.100 -0.244 0.000 0.775 181 P CB 0.467 32.061 31.700 -0.176 0.000 0.854 182 S N 0.969 116.477 115.700 -0.320 0.000 2.576 182 S HA 0.308 4.789 4.470 0.019 0.000 0.276 182 S C -0.074 174.341 174.600 -0.310 0.000 1.339 182 S CA -0.118 57.877 58.200 -0.341 0.000 1.039 182 S CB -0.262 62.850 63.200 -0.146 0.000 0.902 182 S HN 0.174 nan 8.310 nan 0.000 0.516 183 F N 1.757 121.701 119.950 -0.009 0.000 2.385 183 F HA 0.355 4.893 4.527 0.018 0.000 0.336 183 F C 1.444 177.238 175.800 -0.010 0.000 1.100 183 F CA -0.973 57.018 58.000 -0.015 0.000 1.116 183 F CB 0.642 39.626 39.000 -0.027 0.000 1.166 183 F HN 0.531 nan 8.300 nan 0.000 0.511 184 T N 0.279 114.956 114.554 0.205 0.000 2.881 184 T HA 0.331 4.693 4.350 0.019 0.000 0.278 184 T C 1.343 176.095 174.700 0.088 0.000 0.982 184 T CA -0.764 61.401 62.100 0.109 0.000 0.989 184 T CB 0.906 69.821 68.868 0.079 0.000 1.058 184 T HN 0.351 nan 8.240 nan 0.000 0.529 185 I N 1.574 122.182 120.570 0.064 0.000 2.335 185 I HA -0.157 4.025 4.170 0.019 0.000 0.251 185 I C 2.835 178.982 176.117 0.050 0.000 1.129 185 I CA 1.927 63.260 61.300 0.055 0.000 1.402 185 I CB -1.666 36.367 38.000 0.055 0.000 1.069 185 I HN 0.947 nan 8.210 nan 0.000 0.424 186 S N 0.059 115.787 115.700 0.048 0.000 2.377 186 S HA -0.203 4.278 4.470 0.019 0.000 0.223 186 S C 1.977 176.601 174.600 0.041 0.000 1.030 186 S CA 0.768 58.992 58.200 0.041 0.000 0.970 186 S CB -0.461 62.760 63.200 0.036 0.000 0.830 186 S HN 0.445 nan 8.310 nan 0.000 0.473 187 Q N 0.441 120.273 119.800 0.053 0.000 2.135 187 Q HA 0.004 4.356 4.340 0.019 0.000 0.204 187 Q C 2.049 178.040 176.000 -0.015 0.000 0.981 187 Q CA 1.939 57.766 55.803 0.040 0.000 0.856 187 Q CB -0.290 28.513 28.738 0.108 0.000 0.902 187 Q HN 0.693 nan 8.270 nan 0.000 0.425 188 I N -0.119 120.451 120.570 0.000 0.000 2.584 188 I HA -0.181 4.000 4.170 0.019 0.000 0.255 188 I C 2.348 178.466 176.117 0.001 0.000 1.145 188 I CA 0.542 61.823 61.300 -0.030 0.000 1.462 188 I CB -0.194 37.797 38.000 -0.015 0.000 1.102 188 I HN 0.134 nan 8.210 nan 0.000 0.433 189 K N 1.705 122.120 120.400 0.025 0.000 2.057 189 K HA -0.191 4.140 4.320 0.019 0.000 0.207 189 K C 1.153 177.780 176.600 0.045 0.000 1.049 189 K CA 1.074 57.383 56.287 0.037 0.000 0.931 189 K CB -0.052 32.473 32.500 0.041 0.000 0.714 189 K HN 0.290 nan 8.250 nan 0.000 0.440 193 A N 1.707 124.582 122.820 0.092 0.000 1.940 193 A HA -0.165 4.166 4.320 0.019 0.000 0.219 193 A C 2.056 179.690 177.584 0.084 0.000 1.176 193 A CA 2.260 54.339 52.037 0.069 0.000 0.631 193 A CB -1.182 17.849 19.000 0.051 0.000 0.814 193 A HN 0.621 nan 8.150 nan 0.000 0.446 194 F N 1.067 121.006 119.950 -0.019 0.000 2.026 194 F HA -0.235 4.303 4.527 0.018 0.000 0.296 194 F C 2.471 178.274 175.800 0.005 0.000 1.133 194 F CA 2.702 60.683 58.000 -0.032 0.000 1.188 194 F CB -0.441 38.576 39.000 0.028 0.000 0.968 194 F HN 0.141 nan 8.300 nan 0.000 0.476 195 V N -1.334 118.699 119.914 0.198 0.000 2.427 195 V HA -0.185 3.946 4.120 0.019 0.000 0.248 195 V C 2.177 178.260 176.094 -0.019 0.000 1.051 195 V CA 1.733 64.076 62.300 0.072 0.000 1.048 195 V CB -1.015 30.890 31.823 0.136 0.000 0.666 195 V HN 0.250 nan 8.190 nan 0.000 0.456 196 K N 0.345 120.749 120.400 0.006 0.000 2.211 196 K HA -0.196 4.135 4.320 0.019 0.000 0.204 196 K C 2.101 178.677 176.600 -0.040 0.000 1.047 196 K CA 1.868 58.152 56.287 -0.005 0.000 0.935 196 K CB -0.110 32.399 32.500 0.016 0.000 0.728 196 K HN 0.632 nan 8.250 nan 0.000 0.452 197 E N 1.011 121.159 120.200 -0.087 0.000 2.028 197 E HA -0.036 4.325 4.350 0.019 0.000 0.190 197 E C 1.922 178.437 176.600 -0.142 0.000 0.984 197 E CA 0.723 57.049 56.400 -0.122 0.000 0.800 197 E CB -0.068 29.525 29.700 -0.178 0.000 0.758 197 E HN 0.177 nan 8.360 nan 0.000 0.448 198 I N -0.350 120.097 120.570 -0.204 0.000 2.264 198 I HA -0.193 3.989 4.170 0.019 0.000 0.248 198 I C 0.858 176.923 176.117 -0.086 0.000 1.111 198 I CA 1.075 62.273 61.300 -0.171 0.000 1.382 198 I CB 0.130 38.006 38.000 -0.206 0.000 1.060 198 I HN -0.093 nan 8.210 nan 0.000 0.418 199 K N 0.051 120.415 120.400 -0.060 0.000 2.987 199 K HA 0.208 4.539 4.320 0.019 0.000 0.224 199 K C -2.106 174.489 176.600 -0.009 0.000 1.209 199 K CA -1.065 55.208 56.287 -0.024 0.000 0.971 199 K CB 0.900 33.392 32.500 -0.012 0.000 1.252 199 K HN -0.244 nan 8.250 nan 0.000 0.580 200 P HA -0.168 nan 4.420 nan 0.000 0.222 200 P C 0.081 177.397 177.300 0.028 0.000 1.142 200 P CA 1.109 64.214 63.100 0.009 0.000 0.788 200 P CB 0.453 32.157 31.700 0.008 0.000 0.767 201 D N 0.167 120.583 120.400 0.026 0.000 2.097 201 D HA -0.078 4.573 4.640 0.019 0.000 0.197 201 D C 0.648 176.973 176.300 0.041 0.000 0.984 201 D CA 0.563 54.588 54.000 0.041 0.000 0.826 201 D CB -0.850 39.971 40.800 0.034 0.000 0.973 201 D HN 0.065 nan 8.370 nan 0.000 0.460 202 V N 0.556 120.483 119.914 0.021 0.000 2.752 202 V HA 0.015 4.146 4.120 0.019 0.000 0.306 202 V C 0.480 176.565 176.094 -0.014 0.000 1.099 202 V CA -0.864 61.439 62.300 0.005 0.000 1.240 202 V CB 0.038 31.864 31.823 0.004 0.000 0.887 202 V HN 0.043 nan 8.190 nan 0.000 0.499 203 V N 3.766 123.641 119.914 -0.065 0.000 2.385 203 V HA 0.620 4.751 4.120 0.019 0.000 0.269 203 V C 0.147 176.177 176.094 -0.106 0.000 1.043 203 V CA -0.545 61.651 62.300 -0.174 0.000 0.906 203 V CB 0.739 32.327 31.823 -0.392 0.000 0.995 203 V HN 0.804 nan 8.190 nan 0.000 0.467 204 V N 6.696 126.568 119.914 -0.070 0.000 2.406 204 V HA 0.472 4.603 4.120 0.019 0.000 0.272 204 V C -0.205 175.910 176.094 0.035 0.000 1.043 204 V CA -0.193 62.098 62.300 -0.016 0.000 0.915 204 V CB 0.767 32.583 31.823 -0.012 0.000 0.988 204 V HN 0.848 nan 8.190 nan 0.000 0.466 205 F N 5.559 125.432 119.950 -0.128 0.000 2.508 205 F HA 0.800 5.338 4.527 0.018 0.000 0.325 205 F C -0.583 175.147 175.800 -0.117 0.000 1.090 205 F CA -0.940 56.991 58.000 -0.115 0.000 0.945 205 F CB 1.999 40.943 39.000 -0.094 0.000 1.156 205 F HN 0.244 nan 8.300 nan 0.000 0.463 206 V N 4.555 123.894 119.914 -0.958 0.000 2.447 206 V HA 0.179 4.310 4.120 0.019 0.000 0.292 206 V C -1.015 174.507 176.094 -0.952 0.000 1.021 206 V CA -0.905 60.941 62.300 -0.756 0.000 0.850 206 V CB 1.319 32.931 31.823 -0.353 0.000 1.005 206 V HN 0.706 nan 8.190 nan 0.000 0.426 207 D N 3.682 123.642 120.400 -0.734 0.000 2.385 207 D HA -0.019 4.632 4.640 0.019 0.000 0.260 207 D C 0.880 177.081 176.300 -0.165 0.000 1.326 207 D CA 0.422 54.228 54.000 -0.324 0.000 1.023 207 D CB 0.327 41.160 40.800 0.055 0.000 1.083 207 D HN 0.521 nan 8.370 nan 0.000 0.517 208 N N 2.662 121.250 118.700 -0.187 0.000 2.370 208 N HA -0.012 4.739 4.740 0.019 0.000 0.198 208 N C -0.574 174.924 175.510 -0.019 0.000 1.156 208 N CA -0.325 52.662 53.050 -0.105 0.000 0.839 208 N CB -0.185 38.220 38.487 -0.135 0.000 0.989 208 N HN 0.340 nan 8.380 nan 0.000 0.468 209 C N 0.852 120.136 119.300 -0.026 0.000 2.596 209 C HA -0.028 4.443 4.460 0.019 0.000 0.414 209 C C 0.518 175.505 174.990 -0.005 0.000 1.396 209 C CA 0.344 59.307 59.018 -0.092 0.000 1.698 209 C CB -1.681 25.919 27.740 -0.232 0.000 2.572 209 C HN 0.727 nan 8.230 nan 0.000 0.604 210 Y N 0.185 120.492 120.300 0.011 0.000 4.936 210 Y HA -0.225 4.337 4.550 0.018 0.000 0.266 210 Y C 1.732 177.628 175.900 -0.006 0.000 0.909 210 Y CA 1.383 59.483 58.100 -0.001 0.000 1.828 210 Y CB -1.879 36.567 38.460 -0.023 0.000 1.283 210 Y HN 0.823 nan 8.280 nan 0.000 0.511 211 G N -0.655 108.208 108.800 0.106 0.000 3.020 211 G HA2 0.264 4.235 3.960 0.019 0.000 0.217 211 G HA3 0.264 4.235 3.960 0.019 0.000 0.217 211 G C 0.079 174.967 174.900 -0.020 0.000 1.144 211 G CA -0.070 45.056 45.100 0.043 0.000 0.760 211 G HN 0.293 nan 8.290 nan 0.000 0.548 212 E N 0.326 120.485 120.200 -0.070 0.000 2.223 212 E HA 0.453 4.814 4.350 0.019 0.000 0.282 212 E C -0.234 176.318 176.600 -0.080 0.000 1.046 212 E CA -0.613 55.638 56.400 -0.249 0.000 0.857 212 E CB 0.392 29.856 29.700 -0.394 0.000 1.055 212 E HN 0.105 nan 8.360 nan 0.000 0.409 213 F N 1.067 121.034 119.950 0.029 0.000 2.844 213 F HA -0.231 4.308 4.527 0.019 0.000 0.288 213 F C 0.729 176.535 175.800 0.010 0.000 0.732 213 F CA 0.501 58.511 58.000 0.017 0.000 1.378 213 F CB -1.992 36.995 39.000 -0.022 0.000 1.597 213 F HN 0.592 nan 8.300 nan 0.000 0.376 214 I N -1.684 118.990 120.570 0.173 0.000 3.939 214 I HA 0.252 4.433 4.170 0.019 0.000 0.313 214 I C 0.982 177.153 176.117 0.090 0.000 1.274 214 I CA 0.714 62.082 61.300 0.113 0.000 1.301 214 I CB 0.303 38.356 38.000 0.088 0.000 1.105 214 I HN 0.068 nan 8.210 nan 0.000 0.427 215 E N 0.789 121.045 120.200 0.094 0.000 2.264 215 E HA 0.241 4.602 4.350 0.019 0.000 0.260 215 E C -0.254 176.407 176.600 0.102 0.000 0.961 215 E CA -0.575 55.873 56.400 0.079 0.000 0.834 215 E CB 1.139 30.876 29.700 0.062 0.000 1.230 215 E HN 0.175 nan 8.360 nan 0.000 0.412 216 E N 0.378 120.618 120.200 0.067 0.000 2.512 216 E HA -0.030 4.331 4.350 0.019 0.000 0.195 216 E C -0.181 176.440 176.600 0.036 0.000 1.083 216 E CA 0.470 56.902 56.400 0.054 0.000 0.873 216 E CB 0.323 30.030 29.700 0.011 0.000 0.897 216 E HN 0.249 nan 8.360 nan 0.000 0.514 217 Q N -0.368 119.475 119.800 0.072 0.000 2.615 217 Q HA 0.302 4.653 4.340 0.019 0.000 0.298 217 Q C -0.789 175.337 176.000 0.209 0.000 1.023 217 Q CA -0.830 55.036 55.803 0.104 0.000 0.768 217 Q CB 2.196 30.945 28.738 0.018 0.000 1.500 217 Q HN -0.061 nan 8.270 nan 0.000 0.441 218 E N -0.056 120.363 120.200 0.366 0.000 2.378 218 E HA 0.287 4.648 4.350 0.019 0.000 0.265 218 E C -2.068 174.580 176.600 0.080 0.000 0.932 218 E CA -1.923 54.536 56.400 0.100 0.000 0.795 218 E CB 1.040 30.667 29.700 -0.121 0.000 1.296 218 E HN 0.229 nan 8.360 nan 0.000 0.438 219 P HA -0.123 nan 4.420 nan 0.000 0.216 219 P C 1.044 178.350 177.300 0.010 0.000 1.154 219 P CA 1.352 64.442 63.100 -0.017 0.000 0.865 219 P CB 0.183 31.832 31.700 -0.085 0.000 0.789 220 C N -2.702 116.589 119.300 -0.014 0.000 2.449 220 C HA -0.066 4.405 4.460 0.019 0.000 0.283 220 C C 2.345 177.336 174.990 0.001 0.000 1.453 220 C CA 0.590 59.605 59.018 -0.005 0.000 1.779 220 C CB -2.356 25.383 27.740 -0.002 0.000 1.779 220 C HN 0.352 nan 8.230 nan 0.000 0.546 221 H N -0.574 118.546 119.070 0.083 0.000 2.529 221 H HA -0.010 4.557 4.556 0.018 0.000 0.277 221 H C 1.639 177.004 175.328 0.063 0.000 0.999 221 H CA 1.429 57.529 56.048 0.085 0.000 1.256 221 H CB 0.358 30.174 29.762 0.090 0.000 1.402 221 H HN 0.465 nan 8.280 nan 0.000 0.566 222 V N -3.850 116.158 119.914 0.157 0.000 3.159 222 V HA 0.561 4.692 4.120 0.019 0.000 0.333 222 V C 1.162 177.299 176.094 0.072 0.000 1.424 222 V CA 0.317 62.678 62.300 0.103 0.000 1.125 222 V CB 0.408 32.280 31.823 0.082 0.000 1.075 222 V HN 0.391 nan 8.190 nan 0.000 0.482 223 G N -0.248 108.594 108.800 0.070 0.000 2.164 223 G HA2 0.132 4.104 3.960 0.019 0.000 0.154 223 G HA3 0.132 4.104 3.960 0.019 0.000 0.154 223 G C 0.246 175.176 174.900 0.050 0.000 1.014 223 G CA -0.023 45.114 45.100 0.062 0.000 0.683 223 G HN 1.491 nan 8.290 nan 0.000 0.500 224 A N 0.188 123.030 122.820 0.037 0.000 2.354 224 A HA 0.606 4.937 4.320 0.019 0.000 0.269 224 A C 1.061 178.669 177.584 0.041 0.000 1.109 224 A CA 0.465 52.513 52.037 0.018 0.000 0.800 224 A CB 0.449 19.438 19.000 -0.019 0.000 1.045 224 A HN 0.103 nan 8.150 nan 0.000 0.489 225 D N 0.186 120.601 120.400 0.024 0.000 2.277 225 D HA 0.199 4.850 4.640 0.019 0.000 0.208 225 D C 0.155 176.482 176.300 0.045 0.000 0.962 225 D CA 1.188 55.202 54.000 0.023 0.000 0.865 225 D CB 0.105 40.811 40.800 -0.156 0.000 0.939 225 D HN 0.383 nan 8.370 nan 0.000 0.510 229 G N -0.651 107.863 108.800 -0.477 0.000 2.550 229 G HA2 0.688 4.659 3.960 0.019 0.000 0.293 229 G HA3 0.688 4.659 3.960 0.019 0.000 0.293 229 G C -0.383 174.676 174.900 0.264 0.000 1.402 229 G CA 0.414 45.550 45.100 0.059 0.000 0.784 229 G HN 1.854 nan 8.290 nan 0.000 0.482 230 S N -1.406 114.400 115.700 0.177 0.000 2.603 230 S HA 0.434 4.915 4.470 0.019 0.000 0.268 230 S C 1.081 175.793 174.600 0.186 0.000 1.317 230 S CA -0.509 57.775 58.200 0.139 0.000 1.012 230 S CB 0.815 64.022 63.200 0.012 0.000 0.926 230 S HN 0.468 nan 8.310 nan 0.000 0.539 231 L N 3.056 124.362 121.223 0.138 0.000 2.425 231 L HA 0.260 4.611 4.340 0.019 0.000 0.215 231 L C 1.913 178.838 176.870 0.092 0.000 1.065 231 L CA 0.329 55.238 54.840 0.115 0.000 0.842 231 L CB -0.222 41.890 42.059 0.087 0.000 1.033 231 L HN 0.828 nan 8.230 nan 0.000 0.474 232 I N -2.433 118.181 120.570 0.073 0.000 3.241 232 I HA -0.092 4.090 4.170 0.019 0.000 0.280 232 I C 1.106 177.263 176.117 0.066 0.000 1.320 232 I CA 0.660 62.002 61.300 0.069 0.000 1.413 232 I CB -0.350 37.687 38.000 0.061 0.000 1.060 232 I HN 0.163 nan 8.210 nan 0.000 0.500 233 K N 0.874 121.305 120.400 0.051 0.000 2.522 233 K HA 0.328 4.659 4.320 0.019 0.000 0.258 233 K C 0.865 177.513 176.600 0.079 0.000 0.981 233 K CA -0.465 55.848 56.287 0.044 0.000 1.491 233 K CB -0.094 32.369 32.500 -0.061 0.000 2.722 233 K HN -0.119 nan 8.250 nan 0.000 0.934 234 N N 1.626 120.369 118.700 0.071 0.000 2.023 234 N HA -0.174 4.577 4.740 0.019 0.000 0.200 234 N C -1.345 174.243 175.510 0.130 0.000 1.048 234 N CA 2.227 55.338 53.050 0.102 0.000 0.872 234 N CB -1.188 37.342 38.487 0.072 0.000 1.070 234 N HN 0.348 nan 8.380 nan 0.000 0.441 235 P HA -0.030 nan 4.420 nan 0.000 0.220 235 P C 1.101 178.578 177.300 0.295 0.000 1.148 235 P CA 1.442 64.658 63.100 0.193 0.000 0.803 235 P CB -0.267 31.501 31.700 0.114 0.000 0.782 236 G N -0.450 108.478 108.800 0.213 0.000 2.679 236 G HA2 0.097 4.069 3.960 0.019 0.000 0.212 236 G HA3 0.097 4.069 3.960 0.019 0.000 0.212 236 G C 1.275 176.272 174.900 0.162 0.000 1.137 236 G CA 0.488 45.705 45.100 0.194 0.000 0.787 236 G HN 0.440 nan 8.290 nan 0.000 0.534 237 G N -0.772 108.121 108.800 0.155 0.000 2.187 237 G HA2 0.114 4.086 3.960 0.019 0.000 0.261 237 G HA3 0.114 4.086 3.960 0.019 0.000 0.261 237 G C 1.359 176.313 174.900 0.089 0.000 1.000 237 G CA 1.038 46.210 45.100 0.120 0.000 0.718 237 G HN 1.841 nan 8.290 nan 0.000 0.519 238 G N -1.137 107.719 108.800 0.092 0.000 2.184 238 G HA2 -0.350 3.621 3.960 0.019 0.000 0.264 238 G HA3 -0.350 3.621 3.960 0.019 0.000 0.264 238 G C 1.114 176.039 174.900 0.042 0.000 0.975 238 G CA 0.959 46.103 45.100 0.074 0.000 0.642 238 G HN 1.250 nan 8.290 nan 0.000 0.536 239 I N 0.556 121.156 120.570 0.049 0.000 3.526 239 I HA 0.195 4.376 4.170 0.019 0.000 0.294 239 I C 1.667 177.806 176.117 0.037 0.000 1.229 239 I CA 0.797 62.111 61.300 0.025 0.000 1.408 239 I CB 0.458 38.480 38.000 0.037 0.000 1.127 239 I HN 0.256 nan 8.210 nan 0.000 0.439 240 V N -1.023 118.928 119.914 0.062 0.000 2.834 240 V HA 0.222 4.353 4.120 0.019 0.000 0.301 240 V C 0.686 176.813 176.094 0.054 0.000 1.066 240 V CA -0.256 62.078 62.300 0.057 0.000 1.052 240 V CB 1.426 33.290 31.823 0.068 0.000 1.021 240 V HN 0.169 nan 8.190 nan 0.000 0.480 241 K N 1.155 121.583 120.400 0.048 0.000 2.367 241 K HA 0.321 4.652 4.320 0.019 0.000 0.195 241 K C 0.365 176.995 176.600 0.049 0.000 1.060 241 K CA 0.502 56.820 56.287 0.051 0.000 1.022 241 K CB 0.771 33.301 32.500 0.050 0.000 0.894 241 K HN 0.873 nan 8.250 nan 0.000 0.540 242 T N -0.837 113.742 114.554 0.043 0.000 2.827 242 T HA 0.537 4.899 4.350 0.019 0.000 0.328 242 T C -1.484 173.234 174.700 0.030 0.000 1.598 242 T CA 0.051 62.175 62.100 0.040 0.000 1.043 242 T CB 1.834 70.724 68.868 0.036 0.000 1.447 242 T HN 0.396 nan 8.240 nan 0.000 0.491 243 G N 0.007 108.829 108.800 0.036 0.000 2.357 243 G HA2 0.523 4.495 3.960 0.019 0.000 0.289 243 G HA3 0.523 4.495 3.960 0.019 0.000 0.289 243 G C -0.542 174.389 174.900 0.051 0.000 1.302 243 G CA 0.066 45.178 45.100 0.020 0.000 0.936 243 G HN 1.520 nan 8.290 nan 0.000 0.513 244 G N -1.484 107.345 108.800 0.047 0.000 2.616 244 G HA2 0.793 4.764 3.960 0.019 0.000 0.294 244 G HA3 0.793 4.764 3.960 0.019 0.000 0.294 244 G C -1.359 173.635 174.900 0.157 0.000 1.489 244 G CA 0.301 45.482 45.100 0.134 0.000 0.836 244 G HN 2.035 nan 8.290 nan 0.000 0.527 245 Y N -0.140 120.168 120.300 0.013 0.000 2.393 245 Y HA 0.859 5.420 4.550 0.019 0.000 0.341 245 Y C -0.734 175.217 175.900 0.084 0.000 0.988 245 Y CA -2.614 55.498 58.100 0.021 0.000 1.078 245 Y CB 1.427 39.963 38.460 0.127 0.000 1.203 245 Y HN 0.465 nan 8.280 nan 0.000 0.453 246 I N 5.878 126.450 120.570 0.004 0.000 2.410 246 I HA 0.558 4.739 4.170 0.019 0.000 0.286 246 I C -0.520 175.653 176.117 0.092 0.000 1.009 246 I CA -1.185 60.101 61.300 -0.024 0.000 1.111 246 I CB 1.784 39.786 38.000 0.003 0.000 1.262 246 I HN 0.712 nan 8.210 nan 0.000 0.443 247 V N 2.837 122.838 119.914 0.145 0.000 3.019 247 V HA 1.127 5.258 4.120 0.019 0.000 0.317 247 V C 0.016 176.208 176.094 0.163 0.000 1.094 247 V CA -0.038 62.382 62.300 0.200 0.000 1.000 247 V CB 1.603 33.632 31.823 0.343 0.000 1.060 247 V HN 0.952 nan 8.190 nan 0.000 0.443 248 G N 1.808 110.704 108.800 0.160 0.000 2.452 248 G HA2 0.251 4.223 3.960 0.019 0.000 0.224 248 G HA3 0.251 4.223 3.960 0.019 0.000 0.224 248 G C -1.323 173.681 174.900 0.172 0.000 1.208 248 G CA -0.818 44.384 45.100 0.169 0.000 0.946 248 G HN 0.851 nan 8.290 nan 0.000 0.481 249 K N 0.265 120.811 120.400 0.243 0.000 2.098 249 K HA 0.383 4.714 4.320 0.019 0.000 0.261 249 K C 0.945 177.587 176.600 0.070 0.000 0.987 249 K CA -0.424 55.961 56.287 0.164 0.000 0.916 249 K CB 2.132 34.751 32.500 0.199 0.000 1.039 249 K HN 0.521 nan 8.250 nan 0.000 0.455 250 E N 2.133 122.338 120.200 0.008 0.000 2.110 250 E HA -0.312 4.049 4.350 0.019 0.000 0.225 250 E C 1.663 178.223 176.600 -0.066 0.000 1.063 250 E CA 2.287 58.672 56.400 -0.024 0.000 0.906 250 E CB -0.021 29.657 29.700 -0.035 0.000 0.795 250 E HN 0.633 nan 8.360 nan 0.000 0.479 251 Q N -0.890 118.796 119.800 -0.190 0.000 2.482 251 Q HA -0.116 4.235 4.340 0.019 0.000 0.209 251 Q C 1.399 177.280 176.000 -0.198 0.000 0.961 251 Q CA 0.944 56.618 55.803 -0.215 0.000 0.945 251 Q CB -0.206 28.362 28.738 -0.282 0.000 1.012 251 Q HN 0.448 nan 8.270 nan 0.000 0.515 252 Y N 0.461 120.780 120.300 0.033 0.000 2.343 252 Y HA 0.044 4.605 4.550 0.018 0.000 0.294 252 Y C 2.581 178.490 175.900 0.015 0.000 1.122 252 Y CA 0.165 58.282 58.100 0.029 0.000 1.173 252 Y CB -0.379 38.101 38.460 0.034 0.000 1.077 252 Y HN -0.090 nan 8.280 nan 0.000 0.542 253 V N 0.207 120.216 119.914 0.157 0.000 2.343 253 V HA -0.219 3.912 4.120 0.019 0.000 0.247 253 V C 2.120 178.212 176.094 -0.003 0.000 1.051 253 V CA 1.984 64.327 62.300 0.071 0.000 1.036 253 V CB -0.436 31.421 31.823 0.056 0.000 0.654 253 V HN 0.337 nan 8.190 nan 0.000 0.451 254 E N 0.247 120.428 120.200 -0.031 0.000 2.208 254 E HA -0.077 4.284 4.350 0.019 0.000 0.193 254 E C 2.353 178.864 176.600 -0.148 0.000 0.988 254 E CA 1.231 57.544 56.400 -0.144 0.000 0.828 254 E CB -0.274 29.358 29.700 -0.113 0.000 0.763 254 E HN 0.588 nan 8.360 nan 0.000 0.478 255 A N 0.976 123.828 122.820 0.053 0.000 1.902 255 A HA -0.188 4.143 4.320 0.019 0.000 0.217 255 A C 2.612 180.267 177.584 0.119 0.000 1.181 255 A CA 1.310 53.453 52.037 0.175 0.000 0.623 255 A CB -0.958 18.156 19.000 0.190 0.000 0.818 255 A HN 0.326 nan 8.150 nan 0.000 0.443 256 C N -0.925 118.412 119.300 0.061 0.000 2.376 256 C HA -0.112 4.359 4.460 0.019 0.000 0.275 256 C C 3.301 178.283 174.990 -0.014 0.000 1.200 256 C CA 1.084 60.117 59.018 0.025 0.000 1.756 256 C CB -1.484 26.261 27.740 0.008 0.000 2.050 256 C HN 0.721 nan 8.230 nan 0.000 0.460 257 A N -0.868 121.889 122.820 -0.104 0.000 1.997 257 A HA -0.248 4.083 4.320 0.019 0.000 0.221 257 A C 1.798 179.307 177.584 -0.126 0.000 1.172 257 A CA 2.059 53.988 52.037 -0.181 0.000 0.645 257 A CB -0.857 17.941 19.000 -0.337 0.000 0.813 257 A HN 0.720 nan 8.150 nan 0.000 0.454 258 Y N -1.482 118.830 120.300 0.020 0.000 2.544 258 Y HA 0.089 4.651 4.550 0.019 0.000 0.286 258 Y C 2.362 178.274 175.900 0.019 0.000 1.141 258 Y CA 1.087 59.199 58.100 0.020 0.000 1.299 258 Y CB -0.134 38.340 38.460 0.023 0.000 1.030 258 Y HN 0.337 nan 8.280 nan 0.000 0.543 259 R N -0.032 120.559 120.500 0.151 0.000 2.140 259 R HA 0.025 4.376 4.340 0.019 0.000 0.213 259 R C 1.794 178.132 176.300 0.063 0.000 1.059 259 R CA 0.696 56.852 56.100 0.094 0.000 1.000 259 R CB -0.803 29.550 30.300 0.089 0.000 0.910 259 R HN 0.281 nan 8.270 nan 0.000 0.455 260 L N 0.275 121.521 121.223 0.039 0.000 1.993 260 L HA -0.001 4.350 4.340 0.019 0.000 0.206 260 L C 1.903 178.791 176.870 0.031 0.000 1.074 260 L CA 2.507 57.354 54.840 0.011 0.000 0.746 260 L CB -1.036 40.993 42.059 -0.051 0.000 0.896 260 L HN 0.468 nan 8.230 nan 0.000 0.435 261 T N -2.965 111.608 114.554 0.032 0.000 3.053 261 T HA 0.266 4.627 4.350 0.019 0.000 0.223 261 T C 0.645 175.389 174.700 0.074 0.000 1.015 261 T CA 0.528 62.656 62.100 0.047 0.000 1.655 261 T CB -0.505 68.388 68.868 0.041 0.000 1.279 261 T HN 0.569 nan 8.240 nan 0.000 0.431 262 S N 0.414 116.184 115.700 0.117 0.000 2.614 262 S HA 0.434 4.916 4.470 0.019 0.000 0.280 262 S C -3.508 171.217 174.600 0.208 0.000 1.111 262 S CA -1.261 57.015 58.200 0.127 0.000 0.847 262 S CB 0.884 64.131 63.200 0.078 0.000 1.079 262 S HN 0.275 nan 8.310 nan 0.000 0.452 263 P HA 0.335 nan 4.420 nan 0.000 0.260 263 P C 1.166 178.490 177.300 0.040 0.000 1.185 263 P CA 2.005 65.099 63.100 -0.011 0.000 0.763 263 P CB 0.099 31.723 31.700 -0.127 0.000 0.776 264 G N 2.982 111.860 108.800 0.130 0.000 2.284 264 G HA2 -0.265 3.706 3.960 0.019 0.000 0.216 264 G HA3 -0.265 3.706 3.960 0.019 0.000 0.216 264 G C 0.948 175.952 174.900 0.173 0.000 1.009 264 G CA 0.121 45.296 45.100 0.124 0.000 0.625 264 G HN 0.465 nan 8.290 nan 0.000 0.501 265 I N 1.398 122.089 120.570 0.201 0.000 2.339 265 I HA 0.293 4.474 4.170 0.019 0.000 0.245 265 I C 2.476 178.660 176.117 0.111 0.000 1.096 265 I CA 1.458 62.847 61.300 0.149 0.000 1.408 265 I CB -0.610 37.461 38.000 0.119 0.000 1.092 265 I HN 0.866 nan 8.210 nan 0.000 0.423 266 G N 1.270 110.114 108.800 0.073 0.000 2.622 266 G HA2 -0.400 3.571 3.960 0.019 0.000 0.307 266 G HA3 -0.400 3.571 3.960 0.019 0.000 0.307 266 G C 0.731 175.531 174.900 -0.166 0.000 1.226 266 G CA 0.465 45.388 45.100 -0.296 0.000 0.997 266 G HN 0.601 nan 8.290 nan 0.000 0.551 267 A N -0.511 122.231 122.820 -0.130 0.000 2.503 267 A HA 0.628 4.959 4.320 0.019 0.000 0.263 267 A C 1.547 179.128 177.584 -0.006 0.000 1.258 267 A CA 1.294 53.287 52.037 -0.073 0.000 0.936 267 A CB 0.244 19.192 19.000 -0.087 0.000 1.070 267 A HN 0.576 nan 8.150 nan 0.000 0.522 268 E N 0.007 120.230 120.200 0.038 0.000 2.318 268 E HA 0.283 4.644 4.350 0.019 0.000 0.193 268 E C 0.894 177.612 176.600 0.197 0.000 0.998 268 E CA 0.659 57.123 56.400 0.107 0.000 0.859 268 E CB 0.304 30.066 29.700 0.102 0.000 0.812 268 E HN 0.605 nan 8.360 nan 0.000 0.492 269 A N 0.208 123.118 122.820 0.150 0.000 2.299 269 A HA 0.781 5.112 4.320 0.019 0.000 0.332 269 A C 0.046 177.634 177.584 0.006 0.000 1.131 269 A CA -0.064 52.020 52.037 0.077 0.000 0.844 269 A CB 1.170 20.205 19.000 0.059 0.000 1.251 269 A HN 0.124 nan 8.150 nan 0.000 0.486 270 G N -1.053 107.722 108.800 -0.042 0.000 3.313 270 G HA2 0.533 4.504 3.960 0.019 0.000 0.659 270 G HA3 0.533 4.504 3.960 0.019 0.000 0.659 270 G C -0.355 174.519 174.900 -0.043 0.000 1.286 270 G CA -0.145 44.933 45.100 -0.037 0.000 1.077 270 G HN 1.988 nan 8.290 nan 0.000 0.551 271 A N 2.343 125.127 122.820 -0.059 0.000 2.354 271 A HA 0.729 5.061 4.320 0.019 0.000 0.281 271 A C 1.664 179.217 177.584 -0.050 0.000 1.174 271 A CA 0.764 52.764 52.037 -0.061 0.000 0.828 271 A CB 0.394 19.339 19.000 -0.093 0.000 1.099 271 A HN 2.152 nan 8.150 nan 0.000 0.516 272 S N 3.752 119.437 115.700 -0.026 0.000 2.359 272 S HA -0.086 4.395 4.470 0.019 0.000 0.224 272 S C 1.218 175.796 174.600 -0.036 0.000 1.035 272 S CA 1.063 59.256 58.200 -0.011 0.000 1.018 272 S CB -1.243 61.977 63.200 0.032 0.000 0.876 272 S HN 1.050 nan 8.310 nan 0.000 0.448 273 L N -1.320 119.862 121.223 -0.068 0.000 7.187 273 L HA -0.287 4.064 4.340 0.019 0.000 0.053 273 L C 0.899 177.785 176.870 0.027 0.000 1.569 273 L CA 1.416 56.152 54.840 -0.174 0.000 1.592 273 L CB -1.355 40.515 42.059 -0.315 0.000 2.792 273 L HN 0.272 nan 8.230 nan 0.000 1.114 274 Y N -0.291 120.020 120.300 0.020 0.000 2.462 274 Y HA 0.124 4.685 4.550 0.018 0.000 0.293 274 Y C 1.929 177.843 175.900 0.024 0.000 1.195 274 Y CA 0.735 58.851 58.100 0.026 0.000 1.276 274 Y CB 0.081 38.553 38.460 0.019 0.000 1.082 274 Y HN 0.273 nan 8.280 nan 0.000 0.514 275 S N -0.648 115.144 115.700 0.154 0.000 2.593 275 S HA 0.223 4.704 4.470 0.019 0.000 0.236 275 S C 1.717 176.351 174.600 0.056 0.000 0.991 275 S CA -0.121 58.130 58.200 0.085 0.000 0.963 275 S CB 0.111 63.340 63.200 0.048 0.000 0.865 275 S HN 0.347 nan 8.310 nan 0.000 0.488 276 L N 0.992 122.273 121.223 0.098 0.000 2.007 276 L HA -0.057 4.294 4.340 0.019 0.000 0.205 276 L C 2.788 179.697 176.870 0.065 0.000 1.073 276 L CA 1.312 56.233 54.840 0.134 0.000 0.744 276 L CB -0.394 41.844 42.059 0.298 0.000 0.898 276 L HN 0.330 nan 8.230 nan 0.000 0.435 277 Q N 0.574 120.293 119.800 -0.136 0.000 2.112 277 Q HA -0.199 4.152 4.340 0.019 0.000 0.206 277 Q C 0.688 176.543 176.000 -0.242 0.000 0.987 277 Q CA 1.376 56.802 55.803 -0.629 0.000 0.858 277 Q CB -0.052 28.269 28.738 -0.696 0.000 0.905 277 Q HN 0.600 nan 8.270 nan 0.000 0.420 281 Q N 1.075 121.123 119.800 0.413 0.000 2.084 281 Q HA -0.059 4.292 4.340 0.019 0.000 0.202 281 Q C 2.173 178.349 176.000 0.292 0.000 0.978 281 Q CA 2.079 58.071 55.803 0.315 0.000 0.844 281 Q CB -0.400 28.421 28.738 0.137 0.000 0.898 281 Q HN 0.582 nan 8.270 nan 0.000 0.426 282 G N 0.396 109.348 108.800 0.252 0.000 2.491 282 G HA2 -0.318 3.653 3.960 0.019 0.000 0.218 282 G HA3 -0.318 3.653 3.960 0.019 0.000 0.218 282 G C 1.126 176.208 174.900 0.303 0.000 1.180 282 G CA 0.816 46.056 45.100 0.233 0.000 0.774 282 G HN 0.457 nan 8.290 nan 0.000 0.562 283 F N 0.385 120.467 119.950 0.219 0.000 2.202 283 F HA 0.001 4.538 4.527 0.017 0.000 0.301 283 F C 2.104 177.960 175.800 0.093 0.000 1.082 283 F CA 1.046 59.160 58.000 0.191 0.000 1.313 283 F CB -0.312 38.833 39.000 0.242 0.000 1.024 283 F HN 0.162 nan 8.300 nan 0.000 0.495 284 F N 0.041 119.972 119.950 -0.031 0.000 2.234 284 F HA -0.020 4.517 4.527 0.017 0.000 0.296 284 F C 1.783 177.440 175.800 -0.239 0.000 1.089 284 F CA 1.326 59.133 58.000 -0.321 0.000 1.343 284 F CB -0.448 38.325 39.000 -0.378 0.000 1.040 284 F HN -0.135 nan 8.300 nan 0.000 0.498 285 L N -0.182 120.937 121.223 -0.173 0.000 2.313 285 L HA 0.001 4.352 4.340 0.019 0.000 0.214 285 L C 2.687 179.463 176.870 -0.157 0.000 1.119 285 L CA 0.681 55.395 54.840 -0.209 0.000 0.809 285 L CB -1.268 40.777 42.059 -0.022 0.000 0.933 285 L HN 0.187 nan 8.230 nan 0.000 0.449 286 A N 1.131 123.886 122.820 -0.107 0.000 1.917 286 A HA -0.151 4.180 4.320 0.019 0.000 0.219 286 A C -0.005 177.563 177.584 -0.027 0.000 1.182 286 A CA 1.812 53.870 52.037 0.036 0.000 0.633 286 A CB -1.685 17.456 19.000 0.236 0.000 0.819 286 A HN 0.271 nan 8.150 nan 0.000 0.448 287 P HA -0.203 nan 4.420 nan 0.000 0.214 287 P C 1.638 178.834 177.300 -0.174 0.000 1.163 287 P CA 1.576 64.409 63.100 -0.445 0.000 0.883 287 P CB -0.332 30.916 31.700 -0.753 0.000 0.788 288 H N -0.236 118.671 119.070 -0.272 0.000 2.387 288 H HA -0.070 4.498 4.556 0.019 0.000 0.299 288 H C 1.581 176.852 175.328 -0.095 0.000 1.090 288 H CA 1.377 57.313 56.048 -0.186 0.000 1.332 288 H CB -0.305 29.322 29.762 -0.225 0.000 1.386 288 H HN -0.118 nan 8.280 nan 0.000 0.516 289 V N 1.335 121.222 119.914 -0.044 0.000 2.283 289 V HA -0.169 3.963 4.120 0.019 0.000 0.243 289 V C 3.072 179.151 176.094 -0.025 0.000 1.039 289 V CA 1.444 63.725 62.300 -0.033 0.000 1.016 289 V CB -1.207 30.649 31.823 0.055 0.000 0.650 289 V HN 0.561 nan 8.190 nan 0.000 0.449 290 A N 0.557 123.395 122.820 0.031 0.000 2.131 290 A HA -0.088 4.243 4.320 0.019 0.000 0.220 290 A C 2.252 179.851 177.584 0.025 0.000 1.158 290 A CA 1.732 53.810 52.037 0.069 0.000 0.665 290 A CB -0.920 18.167 19.000 0.144 0.000 0.795 290 A HN 0.567 nan 8.150 nan 0.000 0.460 291 G N -1.644 107.121 108.800 -0.058 0.000 2.494 291 G HA2 -0.051 3.920 3.960 0.019 0.000 0.216 291 G HA3 -0.051 3.920 3.960 0.019 0.000 0.216 291 G C 1.467 176.309 174.900 -0.096 0.000 1.140 291 G CA 0.529 45.575 45.100 -0.090 0.000 0.801 291 G HN 0.461 nan 8.290 nan 0.000 0.536 292 Q N 0.526 120.253 119.800 -0.123 0.000 2.187 292 Q HA 0.153 4.505 4.340 0.019 0.000 0.199 292 Q C 2.718 178.758 176.000 0.067 0.000 0.957 292 Q CA 1.102 56.877 55.803 -0.047 0.000 0.857 292 Q CB -0.303 28.394 28.738 -0.067 0.000 0.929 292 Q HN 0.450 nan 8.270 nan 0.000 0.453 293 A N 0.274 123.132 122.820 0.063 0.000 2.067 293 A HA -0.031 4.301 4.320 0.019 0.000 0.217 293 A C 2.031 179.681 177.584 0.109 0.000 1.156 293 A CA 0.502 52.595 52.037 0.094 0.000 0.683 293 A CB -0.239 18.818 19.000 0.095 0.000 0.808 293 A HN 0.278 nan 8.150 nan 0.000 0.455 294 L N -0.258 121.024 121.223 0.098 0.000 2.068 294 L HA 0.032 4.383 4.340 0.019 0.000 0.204 294 L C 2.064 179.044 176.870 0.183 0.000 1.076 294 L CA 1.800 56.710 54.840 0.116 0.000 0.753 294 L CB -0.307 41.805 42.059 0.087 0.000 0.910 294 L HN 0.214 nan 8.230 nan 0.000 0.439 295 K N -0.529 119.977 120.400 0.176 0.000 2.362 295 K HA -0.017 4.314 4.320 0.019 0.000 0.200 295 K C 1.859 178.770 176.600 0.518 0.000 1.046 295 K CA 0.908 57.365 56.287 0.283 0.000 0.952 295 K CB -0.364 32.035 32.500 -0.169 0.000 0.753 295 K HN 0.549 nan 8.250 nan 0.000 0.466 296 G N 1.346 110.366 108.800 0.368 0.000 2.396 296 G HA2 -0.142 3.829 3.960 0.019 0.000 0.214 296 G HA3 -0.142 3.829 3.960 0.019 0.000 0.214 296 G C 1.632 176.711 174.900 0.297 0.000 1.166 296 G CA 0.693 45.972 45.100 0.299 0.000 0.793 296 G HN 0.300 nan 8.290 nan 0.000 0.533 297 A N 1.401 124.356 122.820 0.226 0.000 1.845 297 A HA -0.004 4.327 4.320 0.019 0.000 0.215 297 A C 2.368 180.075 177.584 0.204 0.000 1.195 297 A CA 1.447 53.589 52.037 0.174 0.000 0.616 297 A CB -0.661 18.407 19.000 0.114 0.000 0.832 297 A HN 0.476 nan 8.150 nan 0.000 0.443 298 I N -1.699 119.010 120.570 0.232 0.000 2.181 298 I HA -0.299 3.882 4.170 0.019 0.000 0.247 298 I C 2.238 178.500 176.117 0.243 0.000 1.081 298 I CA 2.649 64.091 61.300 0.236 0.000 1.340 298 I CB -0.352 37.782 38.000 0.224 0.000 1.036 298 I HN 0.368 nan 8.210 nan 0.000 0.417 299 F N 2.334 122.376 119.950 0.153 0.000 2.069 299 F HA -0.228 4.311 4.527 0.019 0.000 0.298 299 F C 2.516 178.409 175.800 0.154 0.000 1.113 299 F CA 2.498 60.577 58.000 0.132 0.000 1.214 299 F CB -1.004 38.122 39.000 0.209 0.000 0.978 299 F HN 0.067 nan 8.300 nan 0.000 0.474 300 T N 0.403 115.049 114.554 0.153 0.000 2.778 300 T HA -0.231 4.130 4.350 0.019 0.000 0.269 300 T C 2.079 176.762 174.700 -0.027 0.000 1.050 300 T CA 1.424 63.559 62.100 0.058 0.000 1.137 300 T CB -0.763 68.174 68.868 0.115 0.000 0.860 300 T HN 0.385 nan 8.240 nan 0.000 0.468 301 A N 0.544 123.376 122.820 0.021 0.000 1.975 301 A HA 0.545 4.876 4.320 0.019 0.000 0.215 301 A C 2.362 179.977 177.584 0.051 0.000 1.170 301 A CA 1.087 53.141 52.037 0.030 0.000 0.656 301 A CB -0.407 18.657 19.000 0.105 0.000 0.821 301 A HN 0.485 nan 8.150 nan 0.000 0.449 302 A N -2.354 120.464 122.820 -0.002 0.000 2.252 302 A HA 0.385 4.716 4.320 0.019 0.000 0.213 302 A C 1.641 179.133 177.584 -0.155 0.000 1.188 302 A CA 0.386 52.352 52.037 -0.117 0.000 0.863 302 A CB -0.398 18.334 19.000 -0.447 0.000 0.893 302 A HN 0.564 nan 8.150 nan 0.000 0.495 303 F N -0.519 119.157 119.950 -0.456 0.000 2.530 303 F HA 0.135 4.673 4.527 0.019 0.000 0.292 303 F C 1.537 177.173 175.800 -0.274 0.000 1.109 303 F CA 0.412 58.120 58.000 -0.488 0.000 1.450 303 F CB 0.334 38.768 39.000 -0.944 0.000 1.114 303 F HN 0.060 nan 8.300 nan 0.000 0.560 304 L N 0.443 121.481 121.223 -0.308 0.000 2.162 304 L HA -0.065 4.287 4.340 0.019 0.000 0.205 304 L C 2.142 178.854 176.870 -0.262 0.000 1.086 304 L CA 1.368 55.997 54.840 -0.352 0.000 0.778 304 L CB -1.212 40.663 42.059 -0.306 0.000 0.928 304 L HN 0.204 nan 8.230 nan 0.000 0.446 305 E N 0.887 120.991 120.200 -0.160 0.000 2.033 305 E HA -0.304 4.057 4.350 0.019 0.000 0.199 305 E C 2.062 178.602 176.600 -0.100 0.000 1.011 305 E CA 1.759 58.104 56.400 -0.091 0.000 0.815 305 E CB 0.031 29.745 29.700 0.024 0.000 0.755 305 E HN 0.012 nan 8.360 nan 0.000 0.451 306 K N -0.180 120.160 120.400 -0.100 0.000 2.362 306 K HA -0.062 4.269 4.320 0.019 0.000 0.202 306 K C 1.189 177.713 176.600 -0.128 0.000 1.045 306 K CA 0.943 57.179 56.287 -0.085 0.000 0.936 306 K CB -0.060 32.410 32.500 -0.049 0.000 0.747 306 K HN 0.236 nan 8.250 nan 0.000 0.467 307 L N -0.309 120.788 121.223 -0.211 0.000 2.685 307 L HA 0.261 4.612 4.340 0.019 0.000 0.233 307 L C 0.698 177.473 176.870 -0.159 0.000 1.173 307 L CA -0.206 54.505 54.840 -0.214 0.000 0.961 307 L CB -0.375 41.481 42.059 -0.339 0.000 1.217 307 L HN 0.366 nan 8.230 nan 0.000 0.478 311 T N -2.222 112.227 114.554 -0.175 0.000 2.883 311 T HA 0.900 5.261 4.350 0.019 0.000 0.296 311 T C -0.949 173.663 174.700 -0.147 0.000 1.117 311 T CA -0.771 61.217 62.100 -0.186 0.000 1.006 311 T CB 2.096 70.868 68.868 -0.160 0.000 1.191 311 T HN 0.298 nan 8.240 nan 0.000 0.508 312 S N 1.721 117.329 115.700 -0.154 0.000 2.584 312 S HA 0.551 5.032 4.470 0.019 0.000 0.282 312 S C -3.141 171.383 174.600 -0.127 0.000 1.138 312 S CA -0.840 57.278 58.200 -0.136 0.000 0.987 312 S CB 1.196 64.308 63.200 -0.147 0.000 1.137 312 S HN 0.592 nan 8.310 nan 0.000 0.457 313 P HA 0.360 nan 4.420 nan 0.000 0.272 313 P C -0.501 176.749 177.300 -0.084 0.000 1.230 313 P CA -0.296 62.750 63.100 -0.090 0.000 0.788 313 P CB 0.403 32.060 31.700 -0.072 0.000 0.949 314 A N 2.712 125.459 122.820 -0.122 0.000 2.492 314 A HA -0.011 4.320 4.320 0.019 0.000 0.236 314 A C 1.466 178.973 177.584 -0.129 0.000 1.078 314 A CA -0.256 51.680 52.037 -0.168 0.000 0.773 314 A CB -0.489 18.332 19.000 -0.298 0.000 1.023 314 A HN 0.872 nan 8.150 nan 0.000 0.504 315 W N 2.046 123.316 121.300 -0.049 0.000 2.374 315 W HA -0.162 4.509 4.660 0.018 0.000 0.288 315 W C 0.948 177.448 176.519 -0.032 0.000 1.218 315 W CA 1.160 58.482 57.345 -0.037 0.000 1.245 315 W CB -0.762 28.673 29.460 -0.041 0.000 1.126 315 W HN 0.840 nan 8.180 nan 0.000 0.545 316 N N 1.646 119.826 118.700 -0.867 0.000 2.398 316 N HA 0.090 4.841 4.740 0.019 0.000 0.188 316 N C 0.598 175.884 175.510 -0.372 0.000 1.122 316 N CA 0.569 53.153 53.050 -0.776 0.000 0.866 316 N CB -0.630 36.991 38.487 -1.444 0.000 0.970 316 N HN 0.026 nan 8.380 nan 0.000 0.462 317 A N 2.013 124.661 122.820 -0.287 0.000 2.477 317 A HA 0.350 4.681 4.320 0.019 0.000 0.246 317 A C -2.209 175.323 177.584 -0.086 0.000 1.078 317 A CA -0.877 51.060 52.037 -0.167 0.000 0.770 317 A CB -0.304 18.612 19.000 -0.140 0.000 1.011 317 A HN 0.107 nan 8.150 nan 0.000 0.494 318 P HA 0.209 nan 4.420 nan 0.000 0.271 318 P C -0.380 176.912 177.300 -0.012 0.000 1.220 318 P CA 0.031 63.116 63.100 -0.025 0.000 0.768 318 P CB 0.489 32.178 31.700 -0.019 0.000 0.848 319 R N 1.582 122.087 120.500 0.009 0.000 2.536 319 R HA 0.474 4.825 4.340 0.019 0.000 0.279 319 R C 0.975 177.288 176.300 0.022 0.000 1.001 319 R CA -0.224 55.885 56.100 0.015 0.000 1.027 319 R CB 0.710 31.032 30.300 0.035 0.000 1.096 319 R HN 0.400 nan 8.270 nan 0.000 0.502 320 T N -1.755 112.810 114.554 0.017 0.000 3.028 320 T HA 0.080 4.441 4.350 0.019 0.000 0.262 320 T C -0.482 174.238 174.700 0.033 0.000 0.916 320 T CA 0.327 62.444 62.100 0.028 0.000 0.873 320 T CB 0.260 69.145 68.868 0.028 0.000 1.232 320 T HN 0.709 nan 8.240 nan 0.000 0.529 321 D N -0.319 120.095 120.400 0.022 0.000 3.057 321 D HA 0.297 4.948 4.640 0.019 0.000 0.328 321 D C 0.405 176.711 176.300 0.010 0.000 1.317 321 D CA -0.723 53.299 54.000 0.037 0.000 0.973 321 D CB 0.068 40.894 40.800 0.043 0.000 1.424 321 D HN 0.133 nan 8.370 nan 0.000 0.569 322 L N -0.295 120.917 121.223 -0.018 0.000 2.640 322 L HA 0.296 4.647 4.340 0.019 0.000 0.230 322 L C 0.326 177.117 176.870 -0.131 0.000 1.123 322 L CA -0.272 54.547 54.840 -0.036 0.000 0.900 322 L CB 0.057 42.137 42.059 0.035 0.000 1.146 322 L HN 0.262 nan 8.230 nan 0.000 0.484 323 I N 1.353 121.801 120.570 -0.204 0.000 2.618 323 I HA 0.006 4.187 4.170 0.019 0.000 0.284 323 I C 0.089 176.158 176.117 -0.080 0.000 1.146 323 I CA 0.708 61.892 61.300 -0.193 0.000 1.425 323 I CB 0.838 38.721 38.000 -0.195 0.000 1.383 323 I HN 0.163 nan 8.210 nan 0.000 0.562 324 Q N 5.196 124.969 119.800 -0.045 0.000 2.271 324 Q HA 0.426 4.777 4.340 0.019 0.000 0.268 324 Q C -1.003 174.909 176.000 -0.147 0.000 1.021 324 Q CA -0.571 55.191 55.803 -0.068 0.000 0.802 324 Q CB 2.002 30.725 28.738 -0.024 0.000 1.282 324 Q HN 0.741 nan 8.270 nan 0.000 0.431 325 S N 2.067 117.598 115.700 -0.282 0.000 2.542 325 S HA 0.914 5.395 4.470 0.019 0.000 0.293 325 S C -0.856 173.512 174.600 -0.386 0.000 1.089 325 S CA -0.177 57.723 58.200 -0.500 0.000 0.961 325 S CB 1.568 64.258 63.200 -0.850 0.000 1.062 325 S HN 1.109 nan 8.310 nan 0.000 0.483 326 V N 0.784 120.433 119.914 -0.442 0.000 2.789 326 V HA 0.638 4.769 4.120 0.019 0.000 0.311 326 V C -0.940 174.777 176.094 -0.629 0.000 1.073 326 V CA -0.736 61.235 62.300 -0.549 0.000 0.921 326 V CB 1.573 32.960 31.823 -0.727 0.000 1.009 326 V HN 1.052 nan 8.190 nan 0.000 0.426 327 Q N 2.443 121.933 119.800 -0.516 0.000 2.314 327 Q HA 0.491 4.843 4.340 0.019 0.000 0.257 327 Q C -0.395 175.333 176.000 -0.454 0.000 0.975 327 Q CA -0.118 55.474 55.803 -0.352 0.000 0.933 327 Q CB 1.197 29.808 28.738 -0.212 0.000 1.195 327 Q HN 0.834 nan 8.270 nan 0.000 0.426 328 F N 1.195 121.088 119.950 -0.095 0.000 2.220 328 F HA 0.012 4.550 4.527 0.019 0.000 0.290 328 F C 0.950 176.741 175.800 -0.016 0.000 1.080 328 F CA 0.462 58.413 58.000 -0.083 0.000 1.318 328 F CB 0.486 39.431 39.000 -0.091 0.000 1.063 328 F HN 0.629 nan 8.300 nan 0.000 0.498 329 D N -0.937 119.609 120.400 0.243 0.000 2.748 329 D HA -0.187 4.464 4.640 0.019 0.000 0.189 329 D C -0.446 175.994 176.300 0.233 0.000 0.982 329 D CA 1.363 55.488 54.000 0.209 0.000 1.017 329 D CB -1.175 39.675 40.800 0.084 0.000 1.076 329 D HN 0.381 nan 8.370 nan 0.000 0.446 330 D N -0.290 120.188 120.400 0.130 0.000 2.879 330 D HA 0.273 4.924 4.640 0.019 0.000 0.236 330 D C 0.764 176.740 176.300 -0.540 0.000 1.171 330 D CA -0.581 53.339 54.000 -0.133 0.000 0.868 330 D CB 1.797 42.557 40.800 -0.066 0.000 1.598 330 D HN -0.078 nan 8.370 nan 0.000 0.497 331 K N 2.337 122.114 120.400 -1.038 0.000 1.978 331 K HA -0.184 4.147 4.320 0.019 0.000 0.214 331 K C 0.617 176.939 176.600 -0.465 0.000 1.049 331 K CA 1.614 57.234 56.287 -1.112 0.000 0.939 331 K CB -0.049 31.982 32.500 -0.781 0.000 0.721 331 K HN 0.397 nan 8.250 nan 0.000 0.441 332 D N 0.599 120.824 120.400 -0.292 0.000 2.123 332 D HA -0.156 4.495 4.640 0.019 0.000 0.196 332 D C 1.209 177.409 176.300 -0.166 0.000 0.992 332 D CA 0.756 54.653 54.000 -0.171 0.000 0.833 332 D CB -0.286 40.449 40.800 -0.109 0.000 0.954 332 D HN 0.268 nan 8.370 nan 0.000 0.455 336 A N 1.059 123.806 122.820 -0.120 0.000 1.917 336 A HA -0.271 4.061 4.320 0.019 0.000 0.219 336 A C 2.019 179.571 177.584 -0.054 0.000 1.182 336 A CA 2.296 54.285 52.037 -0.080 0.000 0.633 336 A CB -0.890 18.075 19.000 -0.060 0.000 0.819 336 A HN 0.520 nan 8.150 nan 0.000 0.448 337 F N 0.447 120.249 119.950 -0.247 0.000 2.075 337 F HA -0.230 4.308 4.527 0.018 0.000 0.297 337 F C 2.536 178.263 175.800 -0.122 0.000 1.113 337 F CA 1.826 59.713 58.000 -0.188 0.000 1.218 337 F CB -0.647 38.145 39.000 -0.347 0.000 0.984 337 F HN 0.320 nan 8.300 nan 0.000 0.472 338 C N 0.602 119.993 119.300 0.152 0.000 2.429 338 C HA -0.197 4.274 4.460 0.019 0.000 0.277 338 C C 2.676 177.656 174.990 -0.017 0.000 1.262 338 C CA 1.119 60.200 59.018 0.105 0.000 1.733 338 C CB -1.420 26.362 27.740 0.070 0.000 2.010 338 C HN 0.559 nan 8.230 nan 0.000 0.483 339 Q N 1.087 120.849 119.800 -0.064 0.000 2.062 339 Q HA -0.258 4.093 4.340 0.019 0.000 0.209 339 Q C 2.524 178.481 176.000 -0.070 0.000 0.996 339 Q CA 2.134 57.879 55.803 -0.098 0.000 0.859 339 Q CB -0.464 28.192 28.738 -0.137 0.000 0.920 339 Q HN 0.764 nan 8.270 nan 0.000 0.415 340 A N 0.685 123.439 122.820 -0.110 0.000 2.024 340 A HA -0.173 4.158 4.320 0.019 0.000 0.220 340 A C 1.973 179.488 177.584 -0.116 0.000 1.164 340 A CA 1.072 53.041 52.037 -0.114 0.000 0.643 340 A CB -0.448 18.426 19.000 -0.209 0.000 0.806 340 A HN 0.271 nan 8.150 nan 0.000 0.451 341 I N -0.552 119.916 120.570 -0.170 0.000 2.233 341 I HA -0.204 3.978 4.170 0.019 0.000 0.243 341 I C 2.635 178.729 176.117 -0.039 0.000 1.093 341 I CA 1.893 63.118 61.300 -0.124 0.000 1.380 341 I CB -1.337 36.617 38.000 -0.077 0.000 1.067 341 I HN 0.481 nan 8.210 nan 0.000 0.413 342 Q N 0.777 120.572 119.800 -0.009 0.000 2.152 342 Q HA -0.281 4.071 4.340 0.019 0.000 0.206 342 Q C 2.138 178.163 176.000 0.043 0.000 0.985 342 Q CA 1.901 57.711 55.803 0.011 0.000 0.863 342 Q CB -0.677 28.066 28.738 0.008 0.000 0.904 342 Q HN 0.543 nan 8.270 nan 0.000 0.422 343 Y N -0.784 119.486 120.300 -0.051 0.000 2.519 343 Y HA 0.295 4.856 4.550 0.019 0.000 0.287 343 Y C 1.211 177.103 175.900 -0.014 0.000 1.128 343 Y CA 0.756 58.840 58.100 -0.027 0.000 1.282 343 Y CB -0.029 38.409 38.460 -0.037 0.000 1.027 343 Y HN 0.176 nan 8.280 nan 0.000 0.551 344 A N -0.462 122.310 122.820 -0.080 0.000 2.462 344 A HA 0.391 4.723 4.320 0.019 0.000 0.261 344 A C 0.415 177.984 177.584 -0.025 0.000 1.323 344 A CA -0.055 51.918 52.037 -0.106 0.000 0.913 344 A CB -0.500 18.459 19.000 -0.068 0.000 1.028 344 A HN 0.202 nan 8.150 nan 0.000 0.511 345 S N 0.688 116.371 115.700 -0.028 0.000 2.638 345 S HA 0.469 4.950 4.470 0.019 0.000 0.298 345 S C -1.728 172.839 174.600 -0.055 0.000 1.111 345 S CA -1.094 57.154 58.200 0.080 0.000 1.027 345 S CB 1.452 64.668 63.200 0.028 0.000 1.064 345 S HN 0.247 nan 8.310 nan 0.000 0.525 346 P HA -0.002 nan 4.420 nan 0.000 0.217 346 P C 0.213 177.347 177.300 -0.276 0.000 1.150 346 P CA 1.054 64.011 63.100 -0.240 0.000 0.832 346 P CB -0.258 31.208 31.700 -0.390 0.000 0.787 347 I N -5.958 114.411 120.570 -0.336 0.000 2.582 347 I HA 0.546 4.728 4.170 0.019 0.000 0.292 347 I C -0.816 175.221 176.117 -0.134 0.000 1.066 347 I CA -0.942 60.213 61.300 -0.242 0.000 1.053 347 I CB 1.839 39.614 38.000 -0.375 0.000 1.241 347 I HN -0.316 nan 8.210 nan 0.000 0.421 348 N N 2.658 121.348 118.700 -0.016 0.000 2.780 348 N HA -0.192 4.559 4.740 0.019 0.000 0.248 348 N C 0.950 176.410 175.510 -0.084 0.000 1.102 348 N CA 1.184 54.177 53.050 -0.095 0.000 0.697 348 N CB -1.362 37.033 38.487 -0.153 0.000 1.028 348 N HN 0.979 nan 8.380 nan 0.000 0.554 349 S N -0.786 114.936 115.700 0.037 0.000 2.423 349 S HA -0.159 4.322 4.470 0.019 0.000 0.231 349 S C 1.618 176.353 174.600 0.224 0.000 1.014 349 S CA 1.174 59.403 58.200 0.048 0.000 0.965 349 S CB -0.361 62.757 63.200 -0.137 0.000 0.785 349 S HN 0.664 nan 8.310 nan 0.000 0.495 350 H N -0.546 118.627 119.070 0.172 0.000 2.502 350 H HA 0.175 4.743 4.556 0.019 0.000 0.283 350 H C 0.467 175.872 175.328 0.128 0.000 1.015 350 H CA -0.108 56.039 56.048 0.166 0.000 1.298 350 H CB -0.847 28.978 29.762 0.105 0.000 1.411 350 H HN 0.523 nan 8.280 nan 0.000 0.556 351 F N 4.136 123.810 119.950 -0.459 0.000 2.678 351 F HA 0.070 4.608 4.527 0.019 0.000 0.358 351 F C 0.754 176.470 175.800 -0.139 0.000 1.256 351 F CA -0.293 57.536 58.000 -0.285 0.000 1.278 351 F CB 0.018 38.815 39.000 -0.339 0.000 1.681 351 F HN 0.045 nan 8.300 nan 0.000 0.661 352 T N 4.655 119.214 114.554 0.009 0.000 2.901 352 T HA 0.309 4.670 4.350 0.019 0.000 0.301 352 T C -2.455 172.096 174.700 -0.248 0.000 1.012 352 T CA -1.410 60.623 62.100 -0.112 0.000 1.135 352 T CB 0.824 69.575 68.868 -0.196 0.000 0.936 352 T HN 0.238 nan 8.240 nan 0.000 0.539 353 P HA 0.493 nan 4.420 nan 0.000 0.292 353 P C -1.530 175.450 177.300 -0.532 0.000 1.300 353 P CA -0.629 62.328 63.100 -0.238 0.000 0.900 353 P CB 0.976 32.641 31.700 -0.057 0.000 1.139 354 Y N -0.849 119.481 120.300 0.050 0.000 2.857 354 Y HA 0.599 5.160 4.550 0.019 0.000 0.318 354 Y C 0.560 176.481 175.900 0.035 0.000 1.313 354 Y CA -1.541 56.577 58.100 0.030 0.000 1.117 354 Y CB 0.346 38.821 38.460 0.025 0.000 1.344 354 Y HN 0.324 nan 8.280 nan 0.000 0.525 355 A N 1.980 124.930 122.820 0.218 0.000 2.505 355 A HA 0.251 4.582 4.320 0.019 0.000 0.271 355 A C -0.484 177.187 177.584 0.145 0.000 1.112 355 A CA -0.309 51.812 52.037 0.140 0.000 0.781 355 A CB -1.075 17.992 19.000 0.112 0.000 1.059 355 A HN 0.603 nan 8.150 nan 0.000 0.508 356 N N 0.779 119.554 118.700 0.125 0.000 2.477 356 N HA 0.380 5.131 4.740 0.019 0.000 0.284 356 N C -0.272 175.321 175.510 0.137 0.000 1.182 356 N CA -0.349 52.778 53.050 0.129 0.000 0.949 356 N CB 0.601 39.152 38.487 0.108 0.000 1.204 356 N HN 0.668 nan 8.380 nan 0.000 0.526 360 G N 1.001 109.691 108.800 -0.183 0.000 2.141 360 G HA2 -0.172 3.800 3.960 0.019 0.000 0.195 360 G HA3 -0.172 3.800 3.960 0.019 0.000 0.195 360 G C -0.659 173.928 174.900 -0.523 0.000 1.012 360 G CA -0.446 44.471 45.100 -0.304 0.000 0.696 360 G HN 0.424 nan 8.290 nan 0.000 0.508 361 Y N -0.403 119.838 120.300 -0.099 0.000 2.315 361 Y HA 0.439 5.000 4.550 0.019 0.000 0.324 361 Y C 0.999 176.888 175.900 -0.018 0.000 1.062 361 Y CA -1.004 57.044 58.100 -0.087 0.000 1.159 361 Y CB 1.455 39.825 38.460 -0.152 0.000 1.145 361 Y HN 0.190 nan 8.280 nan 0.000 0.442 362 E N 1.507 121.815 120.200 0.180 0.000 2.253 362 E HA -0.186 4.175 4.350 0.019 0.000 0.202 362 E C -0.568 176.114 176.600 0.137 0.000 1.014 362 E CA 1.291 57.774 56.400 0.139 0.000 0.823 362 E CB 0.320 30.079 29.700 0.099 0.000 0.736 362 E HN 0.642 nan 8.360 nan 0.000 0.478 363 D N 0.716 121.189 120.400 0.122 0.000 2.342 363 D HA 0.141 4.792 4.640 0.019 0.000 0.243 363 D C -0.462 175.876 176.300 0.063 0.000 1.019 363 D CA -0.617 53.432 54.000 0.082 0.000 0.864 363 D CB 1.249 42.071 40.800 0.037 0.000 1.315 363 D HN -0.077 nan 8.370 nan 0.000 0.468 364 D N 0.330 120.777 120.400 0.079 0.000 2.364 364 D HA 0.179 4.831 4.640 0.019 0.000 0.236 364 D C 0.218 176.523 176.300 0.008 0.000 1.221 364 D CA 0.182 54.217 54.000 0.059 0.000 0.891 364 D CB 0.955 41.811 40.800 0.094 0.000 1.190 364 D HN 0.162 nan 8.370 nan 0.000 0.449 365 V N -1.361 118.550 119.914 -0.005 0.000 2.789 365 V HA 0.613 4.744 4.120 0.019 0.000 0.311 365 V C -0.359 175.751 176.094 0.027 0.000 1.073 365 V CA -1.061 61.230 62.300 -0.015 0.000 0.921 365 V CB 1.718 33.489 31.823 -0.087 0.000 1.009 365 V HN 0.422 nan 8.190 nan 0.000 0.426 369 A N 1.564 124.380 122.820 -0.007 0.000 3.156 369 A HA 0.628 4.960 4.320 0.019 0.000 0.311 369 A C 0.331 177.887 177.584 -0.047 0.000 1.129 369 A CA 0.337 52.367 52.037 -0.013 0.000 0.809 369 A CB -0.034 18.951 19.000 -0.025 0.000 1.257 369 A HN 2.192 nan 8.150 nan 0.000 0.491 370 G N 1.306 110.088 108.800 -0.030 0.000 2.977 370 G HA2 0.488 4.459 3.960 0.019 0.000 0.306 370 G HA3 0.488 4.459 3.960 0.019 0.000 0.306 370 G C -0.209 174.631 174.900 -0.101 0.000 0.885 370 G CA 0.086 45.141 45.100 -0.075 0.000 1.649 370 G HN 0.405 nan 8.290 nan 0.000 0.514 371 T N 1.116 115.598 114.554 -0.121 0.000 2.861 371 T HA 0.317 4.678 4.350 0.019 0.000 0.287 371 T C 0.646 175.289 174.700 -0.095 0.000 1.003 371 T CA -0.358 61.706 62.100 -0.060 0.000 0.977 371 T CB 1.468 70.355 68.868 0.031 0.000 0.996 371 T HN 0.200 nan 8.240 nan 0.000 0.448 372 F N 1.129 121.084 119.950 0.008 0.000 2.146 372 F HA 0.153 4.692 4.527 0.020 0.000 0.298 372 F C 1.144 176.951 175.800 0.012 0.000 1.096 372 F CA 0.642 58.645 58.000 0.006 0.000 1.275 372 F CB 0.164 39.166 39.000 0.003 0.000 1.008 372 F HN 0.338 nan 8.300 nan 0.000 0.480 373 I N 0.911 121.611 120.570 0.216 0.000 2.359 373 I HA 0.108 4.290 4.170 0.019 0.000 0.294 373 I C 0.303 176.468 176.117 0.081 0.000 0.987 373 I CA -0.812 60.564 61.300 0.127 0.000 1.225 373 I CB 0.829 38.896 38.000 0.113 0.000 1.366 373 I HN 0.082 nan 8.210 nan 0.000 0.466 374 Q N 4.327 124.160 119.800 0.054 0.000 2.317 374 Q HA 0.134 4.485 4.340 0.019 0.000 0.286 374 Q C 0.979 177.001 176.000 0.036 0.000 1.198 374 Q CA 0.892 56.712 55.803 0.029 0.000 0.973 374 Q CB 0.012 28.762 28.738 0.021 0.000 1.207 374 Q HN 1.048 nan 8.270 nan 0.000 0.416 375 G N 2.615 111.436 108.800 0.036 0.000 2.137 375 G HA2 -0.297 3.674 3.960 0.019 0.000 0.237 375 G HA3 -0.297 3.674 3.960 0.019 0.000 0.237 375 G C 0.121 175.056 174.900 0.059 0.000 1.002 375 G CA -0.067 45.059 45.100 0.043 0.000 0.702 375 G HN 0.848 nan 8.290 nan 0.000 0.515 376 A N 1.033 123.897 122.820 0.073 0.000 2.655 376 A HA 0.611 4.942 4.320 0.019 0.000 0.297 376 A C 1.572 179.221 177.584 0.109 0.000 1.461 376 A CA 1.147 53.237 52.037 0.087 0.000 1.146 376 A CB -0.186 18.876 19.000 0.104 0.000 1.108 376 A HN 1.772 nan 8.150 nan 0.000 0.550 377 S N 1.992 117.760 115.700 0.113 0.000 2.786 377 S HA -0.039 4.442 4.470 0.019 0.000 0.223 377 S C 1.089 175.823 174.600 0.223 0.000 0.956 377 S CA 0.656 58.967 58.200 0.185 0.000 0.961 377 S CB -0.522 62.841 63.200 0.271 0.000 0.784 377 S HN 0.717 nan 8.310 nan 0.000 0.519 378 I N 1.642 122.312 120.570 0.167 0.000 3.226 378 I HA 0.193 4.374 4.170 0.019 0.000 0.277 378 I C 0.457 176.669 176.117 0.158 0.000 1.243 378 I CA 0.048 61.446 61.300 0.163 0.000 1.459 378 I CB 0.009 38.090 38.000 0.135 0.000 1.093 378 I HN 0.322 nan 8.210 nan 0.000 0.453 379 E N 0.808 121.106 120.200 0.163 0.000 2.283 379 E HA 0.225 4.586 4.350 0.019 0.000 0.267 379 E C -0.470 176.231 176.600 0.169 0.000 1.045 379 E CA -1.162 55.349 56.400 0.186 0.000 0.884 379 E CB 1.453 31.271 29.700 0.197 0.000 1.106 379 E HN 0.111 nan 8.360 nan 0.000 0.408 380 L N 2.352 123.689 121.223 0.190 0.000 2.654 380 L HA -0.010 4.341 4.340 0.019 0.000 0.271 380 L C -0.554 176.373 176.870 0.094 0.000 1.169 380 L CA 0.609 55.509 54.840 0.100 0.000 0.947 380 L CB -0.080 41.946 42.059 -0.054 0.000 1.232 380 L HN 0.567 nan 8.230 nan 0.000 0.486 381 S N 3.996 119.752 115.700 0.092 0.000 2.548 381 S HA 0.926 5.407 4.470 0.019 0.000 0.286 381 S C -0.618 174.050 174.600 0.113 0.000 1.098 381 S CA -0.425 57.829 58.200 0.090 0.000 0.930 381 S CB 1.900 65.155 63.200 0.091 0.000 1.070 381 S HN 0.964 nan 8.310 nan 0.000 0.480 382 A N 1.814 124.707 122.820 0.122 0.000 2.330 382 A HA 0.851 5.183 4.320 0.019 0.000 0.313 382 A C -0.776 176.902 177.584 0.156 0.000 1.124 382 A CA -0.483 51.660 52.037 0.177 0.000 0.774 382 A CB 0.572 19.714 19.000 0.236 0.000 1.198 382 A HN 1.155 nan 8.150 nan 0.000 0.465 383 D N 0.347 120.863 120.400 0.193 0.000 2.706 383 D HA 0.638 5.289 4.640 0.019 0.000 0.225 383 D C -0.478 175.992 176.300 0.283 0.000 1.241 383 D CA 0.152 54.262 54.000 0.183 0.000 0.784 383 D CB 1.184 42.072 40.800 0.147 0.000 1.521 383 D HN 1.172 nan 8.370 nan 0.000 0.461 384 G N 0.161 109.101 108.800 0.234 0.000 2.387 384 G HA2 0.496 4.467 3.960 0.019 0.000 0.294 384 G HA3 0.496 4.467 3.960 0.019 0.000 0.294 384 G C -3.228 171.751 174.900 0.133 0.000 1.509 384 G CA -1.137 44.145 45.100 0.303 0.000 0.806 384 G HN 0.460 nan 8.290 nan 0.000 0.546 385 P HA 0.298 nan 4.420 nan 0.000 0.276 385 P C 0.342 177.674 177.300 0.054 0.000 1.253 385 P CA -0.165 62.917 63.100 -0.030 0.000 0.766 385 P CB 0.744 32.369 31.700 -0.125 0.000 0.845 386 I N 5.121 125.738 120.570 0.077 0.000 2.472 386 I HA 0.093 4.274 4.170 0.019 0.000 0.305 386 I C 1.160 177.384 176.117 0.178 0.000 1.196 386 I CA 0.212 61.619 61.300 0.179 0.000 1.613 386 I CB -1.064 37.028 38.000 0.154 0.000 1.501 386 I HN 0.367 nan 8.210 nan 0.000 0.754 387 R N 4.783 125.301 120.500 0.030 0.000 2.663 387 R HA 0.609 4.960 4.340 0.019 0.000 0.267 387 R C -3.299 172.502 176.300 -0.832 0.000 1.038 387 R CA -1.928 54.010 56.100 -0.270 0.000 0.886 387 R CB 0.947 31.174 30.300 -0.122 0.000 1.249 387 R HN -0.126 nan 8.270 nan 0.000 0.463 388 P HA 0.056 nan 4.420 nan 0.000 0.265 388 P C -1.970 175.095 177.300 -0.392 0.000 1.193 388 P CA -0.784 61.804 63.100 -0.854 0.000 0.765 388 P CB 0.317 31.771 31.700 -0.410 0.000 0.823 389 P HA 0.170 nan 4.420 nan 0.000 0.243 389 P C -0.906 176.369 177.300 -0.041 0.000 1.672 389 P CA -0.529 62.457 63.100 -0.190 0.000 1.000 389 P CB -0.250 31.415 31.700 -0.059 0.000 1.562 390 Y N -3.196 117.128 120.300 0.041 0.000 3.568 390 Y HA -0.189 4.372 4.550 0.019 0.000 0.220 390 Y C 0.332 176.310 175.900 0.130 0.000 1.319 390 Y CA -0.330 57.815 58.100 0.075 0.000 1.629 390 Y CB -2.702 35.805 38.460 0.080 0.000 1.515 390 Y HN -0.076 nan 8.280 nan 0.000 0.613 391 V N 0.466 120.452 119.914 0.120 0.000 2.521 391 V HA 0.556 4.688 4.120 0.019 0.000 0.286 391 V C 0.862 177.001 176.094 0.075 0.000 1.034 391 V CA 0.003 62.316 62.300 0.022 0.000 1.045 391 V CB 1.097 32.846 31.823 -0.124 0.000 0.974 391 V HN 0.511 nan 8.190 nan 0.000 0.480 392 A N 4.871 127.760 122.820 0.114 0.000 2.320 392 A HA 0.809 5.140 4.320 0.019 0.000 0.334 392 A C -1.179 176.344 177.584 -0.103 0.000 1.147 392 A CA -0.555 51.572 52.037 0.150 0.000 0.820 392 A CB 0.747 19.931 19.000 0.308 0.000 1.218 392 A HN 0.690 nan 8.150 nan 0.000 0.482 393 Y N 0.881 121.211 120.300 0.049 0.000 2.353 393 Y HA 0.433 4.994 4.550 0.018 0.000 0.340 393 Y C 0.005 175.923 175.900 0.030 0.000 0.972 393 Y CA -0.479 57.607 58.100 -0.023 0.000 1.157 393 Y CB 1.564 39.952 38.460 -0.121 0.000 1.157 393 Y HN 0.258 nan 8.280 nan 0.000 0.495 394 V N 5.199 125.181 119.914 0.113 0.000 2.235 394 V HA 0.292 4.424 4.120 0.019 0.000 0.266 394 V C -0.533 175.622 176.094 0.102 0.000 1.055 394 V CA -0.637 61.755 62.300 0.154 0.000 0.844 394 V CB 0.019 31.975 31.823 0.222 0.000 1.097 394 V HN 0.743 nan 8.190 nan 0.000 0.453 395 Q N 2.326 122.177 119.800 0.085 0.000 2.397 395 Q HA 0.858 5.210 4.340 0.019 0.000 0.275 395 Q C -0.001 176.038 176.000 0.065 0.000 1.090 395 Q CA -0.452 55.377 55.803 0.043 0.000 0.809 395 Q CB 3.142 31.858 28.738 -0.037 0.000 1.362 395 Q HN 0.828 nan 8.270 nan 0.000 0.431 396 G N -0.363 108.482 108.800 0.075 0.000 2.603 396 G HA2 0.380 4.351 3.960 0.019 0.000 0.686 396 G HA3 0.380 4.351 3.960 0.019 0.000 0.686 396 G C -0.269 174.695 174.900 0.107 0.000 1.286 396 G CA -0.067 45.097 45.100 0.107 0.000 0.871 396 G HN 1.691 nan 8.290 nan 0.000 0.568 397 G N -1.675 107.208 108.800 0.139 0.000 2.414 397 G HA2 0.432 4.404 3.960 0.019 0.000 0.213 397 G HA3 0.432 4.404 3.960 0.019 0.000 0.213 397 G C 0.582 175.585 174.900 0.171 0.000 1.444 397 G CA 0.204 45.411 45.100 0.177 0.000 1.076 397 G HN 1.373 nan 8.290 nan 0.000 0.638 398 L N 0.439 121.789 121.223 0.210 0.000 2.201 398 L HA 0.114 4.466 4.340 0.019 0.000 0.212 398 L C 1.796 178.720 176.870 0.090 0.000 1.105 398 L CA 1.875 56.791 54.840 0.127 0.000 0.775 398 L CB -0.318 41.803 42.059 0.103 0.000 0.913 398 L HN 0.813 nan 8.230 nan 0.000 0.440 399 T N -6.354 108.270 114.554 0.117 0.000 2.903 399 T HA 0.197 4.558 4.350 0.019 0.000 0.299 399 T C 0.358 175.115 174.700 0.094 0.000 1.093 399 T CA -0.725 61.428 62.100 0.088 0.000 1.002 399 T CB 1.585 70.504 68.868 0.086 0.000 1.127 399 T HN 0.073 nan 8.240 nan 0.000 0.488 400 Y N 2.465 122.739 120.300 -0.044 0.000 2.081 400 Y HA -0.102 4.459 4.550 0.019 0.000 0.280 400 Y C 2.727 178.595 175.900 -0.054 0.000 1.163 400 Y CA 2.535 60.591 58.100 -0.074 0.000 1.135 400 Y CB -0.798 37.569 38.460 -0.155 0.000 0.970 400 Y HN 0.767 nan 8.280 nan 0.000 0.498 401 S N -0.498 115.145 115.700 -0.095 0.000 2.377 401 S HA -0.384 4.098 4.470 0.019 0.000 0.224 401 S C 2.108 176.631 174.600 -0.128 0.000 1.042 401 S CA 1.773 59.882 58.200 -0.152 0.000 1.086 401 S CB -1.071 62.129 63.200 -0.001 0.000 0.995 401 S HN 0.811 nan 8.310 nan 0.000 0.428 402 H N -0.126 118.880 119.070 -0.108 0.000 2.297 402 H HA -0.146 4.422 4.556 0.019 0.000 0.289 402 H C 2.045 177.316 175.328 -0.096 0.000 1.105 402 H CA 2.161 58.167 56.048 -0.070 0.000 1.219 402 H CB -0.282 29.473 29.762 -0.010 0.000 1.351 402 H HN 0.326 nan 8.280 nan 0.000 0.481 403 V N 1.172 120.972 119.914 -0.190 0.000 2.358 403 V HA -0.211 3.920 4.120 0.019 0.000 0.246 403 V C 2.658 178.633 176.094 -0.198 0.000 1.047 403 V CA 1.942 64.112 62.300 -0.218 0.000 1.035 403 V CB -0.522 31.236 31.823 -0.109 0.000 0.658 403 V HN 0.374 nan 8.190 nan 0.000 0.452 404 K N 0.106 120.269 120.400 -0.396 0.000 2.002 404 K HA -0.163 4.168 4.320 0.019 0.000 0.209 404 K C 2.150 178.659 176.600 -0.151 0.000 1.048 404 K CA 1.928 57.989 56.287 -0.376 0.000 0.930 404 K CB -0.289 31.744 32.500 -0.779 0.000 0.714 404 K HN 0.392 nan 8.250 nan 0.000 0.438 405 I N 0.939 121.415 120.570 -0.157 0.000 2.226 405 I HA -0.286 3.895 4.170 0.019 0.000 0.245 405 I C 2.504 178.587 176.117 -0.056 0.000 1.100 405 I CA 1.202 62.455 61.300 -0.077 0.000 1.374 405 I CB -0.332 37.644 38.000 -0.040 0.000 1.057 405 I HN 0.254 nan 8.210 nan 0.000 0.413 406 A N 1.639 124.395 122.820 -0.107 0.000 1.835 406 A HA -0.215 4.116 4.320 0.019 0.000 0.215 406 A C 2.333 179.864 177.584 -0.089 0.000 1.199 406 A CA 2.044 54.004 52.037 -0.128 0.000 0.615 406 A CB -1.036 17.811 19.000 -0.255 0.000 0.838 406 A HN 0.571 nan 8.150 nan 0.000 0.444 407 I N -2.406 118.150 120.570 -0.023 0.000 2.361 407 I HA -0.231 3.951 4.170 0.019 0.000 0.251 407 I C 2.300 178.522 176.117 0.175 0.000 1.133 407 I CA 1.664 63.009 61.300 0.074 0.000 1.413 407 I CB -0.880 37.277 38.000 0.261 0.000 1.073 407 I HN 0.268 nan 8.210 nan 0.000 0.424 408 C N 1.032 120.436 119.300 0.172 0.000 2.413 408 C HA -0.134 4.337 4.460 0.019 0.000 0.276 408 C C 3.219 178.281 174.990 0.120 0.000 1.248 408 C CA 1.760 60.893 59.018 0.192 0.000 1.742 408 C CB -1.132 26.650 27.740 0.070 0.000 2.017 408 C HN 0.648 nan 8.230 nan 0.000 0.481 409 S N 0.352 116.075 115.700 0.037 0.000 2.383 409 S HA -0.063 4.418 4.470 0.019 0.000 0.227 409 S C 2.114 176.693 174.600 -0.034 0.000 1.026 409 S CA 1.117 59.325 58.200 0.013 0.000 0.981 409 S CB -0.372 62.832 63.200 0.007 0.000 0.818 409 S HN 0.704 nan 8.310 nan 0.000 0.472 410 A N 1.735 124.473 122.820 -0.137 0.000 1.865 410 A HA -0.117 4.214 4.320 0.019 0.000 0.217 410 A C 1.933 179.461 177.584 -0.094 0.000 1.191 410 A CA 1.507 53.348 52.037 -0.327 0.000 0.623 410 A CB -0.793 17.630 19.000 -0.962 0.000 0.826 410 A HN 0.401 nan 8.150 nan 0.000 0.444 411 I N 0.465 121.068 120.570 0.055 0.000 2.423 411 I HA -0.214 3.967 4.170 0.019 0.000 0.254 411 I C 1.877 178.041 176.117 0.079 0.000 1.151 411 I CA 1.644 63.014 61.300 0.118 0.000 1.421 411 I CB -0.797 37.293 38.000 0.150 0.000 1.079 411 I HN 0.355 nan 8.210 nan 0.000 0.431 412 D N 0.417 120.855 120.400 0.064 0.000 2.084 412 D HA -0.153 4.498 4.640 0.019 0.000 0.196 412 D C 2.093 178.407 176.300 0.025 0.000 0.985 412 D CA 1.170 55.199 54.000 0.049 0.000 0.826 412 D CB -0.013 40.815 40.800 0.046 0.000 0.978 412 D HN 0.385 nan 8.370 nan 0.000 0.456 413 E N -0.132 120.070 120.200 0.004 0.000 2.333 413 E HA -0.135 4.227 4.350 0.019 0.000 0.198 413 E C 1.846 178.446 176.600 -0.000 0.000 1.007 413 E CA 0.227 56.619 56.400 -0.013 0.000 0.845 413 E CB 0.125 29.800 29.700 -0.042 0.000 0.766 413 E HN 0.292 nan 8.360 nan 0.000 0.507 414 L N 0.578 121.817 121.223 0.026 0.000 2.027 414 L HA -0.120 4.231 4.340 0.019 0.000 0.206 414 L C 2.472 179.358 176.870 0.027 0.000 1.074 414 L CA 1.169 56.035 54.840 0.044 0.000 0.745 414 L CB -1.010 41.106 42.059 0.094 0.000 0.898 414 L HN 0.190 nan 8.230 nan 0.000 0.433 415 I N -0.087 120.499 120.570 0.027 0.000 2.193 415 I HA -0.090 4.091 4.170 0.019 0.000 0.240 415 I C 1.674 177.798 176.117 0.011 0.000 1.084 415 I CA 1.124 62.435 61.300 0.019 0.000 1.365 415 I CB -0.479 37.535 38.000 0.024 0.000 1.064 415 I HN 0.210 nan 8.210 nan 0.000 0.410 416 E N 0.000 120.205 120.200 0.009 0.000 2.725 416 E HA 0.000 4.361 4.350 0.019 0.000 0.291 416 E CA 0.000 56.401 56.400 0.001 0.000 0.976 416 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440