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 1n68_1_A DATA FIRST_RESID 30 DATA SEQUENCE ERPTLPIPDL LTTDARNRIQ LTIGAGQSTF GGKTATTWGY NGNLLGPAVK DATA SEQUENCE LQRGKAVTVD IYNQLTEETT LHWHGLEVPG EVDGGPQGII PPGGKRSVTL DATA SEQUENCE NVDQPAATCW FHPHQHGKTG RQVAMGLAGL VVIEDDEILK LMLPKQWGID DATA SEQUENCE DVPVIVQDKK FSADGQIDYQ LDVMTAAVGW FGDTLLTNGA IYPQHAAPRG DATA SEQUENCE WLRLRLLNGC NARSLNFATS DNRPLYVIAS DGGLLPEPVK VSELPVLMGE DATA SEQUENCE RFEVLVEVND NKPFDLVTLP VSQMGMAIAP FDKPHPVMRI QPIAISASGA DATA SEQUENCE LPDTLSSLPA LPSLEGLTVR KLQLSMDPML DMMGMQMLME KYGDQAMAGM DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXDFHHANK INGQAFDMNK PMFAAAKGQY DATA SEQUENCE ERWVISGVGD MMLHPFHIHG TQFRILSENG KPPAAHRAGW KDTVKVEGNV DATA SEQUENCE SEVLVKFNHD APKEHAYMAH CHLLEHEDTG MMLGFTV 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 30 E HA 0.000 nan 4.350 nan 0.000 0.291 30 E C 0.000 176.550 176.600 -0.084 0.000 1.382 30 E CA 0.000 56.358 56.400 -0.069 0.000 0.976 30 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 31 R N 2.579 123.003 120.500 -0.125 0.000 2.679 31 R HA 0.246 4.592 4.340 0.010 0.000 0.268 31 R C -1.821 174.429 176.300 -0.084 0.000 1.044 31 R CA -1.031 54.982 56.100 -0.145 0.000 1.105 31 R CB 0.210 30.355 30.300 -0.258 0.000 0.989 31 R HN 0.209 nan 8.270 nan 0.000 0.447 32 P HA -0.014 nan 4.420 nan 0.000 0.272 32 P C -0.512 176.779 177.300 -0.016 0.000 1.230 32 P CA -0.266 62.821 63.100 -0.022 0.000 0.788 32 P CB 0.548 32.250 31.700 0.003 0.000 0.949 33 T N -0.861 113.691 114.554 -0.004 0.000 2.899 33 T HA 0.243 4.598 4.350 0.010 0.000 0.295 33 T C 0.464 175.188 174.700 0.040 0.000 1.033 33 T CA -0.923 61.184 62.100 0.011 0.000 1.084 33 T CB 0.262 69.138 68.868 0.013 0.000 0.979 33 T HN 0.297 nan 8.240 nan 0.000 0.532 34 L N 3.384 124.648 121.223 0.068 0.000 2.562 34 L HA 0.301 4.647 4.340 0.010 0.000 0.271 34 L C -2.342 174.553 176.870 0.041 0.000 1.167 34 L CA -1.429 53.445 54.840 0.056 0.000 0.917 34 L CB -0.496 41.586 42.059 0.037 0.000 1.187 34 L HN 0.488 nan 8.230 nan 0.000 0.482 35 P HA 0.093 nan 4.420 nan 0.000 0.265 35 P C -0.963 176.349 177.300 0.021 0.000 1.193 35 P CA 0.195 63.321 63.100 0.044 0.000 0.765 35 P CB 0.344 32.081 31.700 0.062 0.000 0.823 36 I N 4.758 125.350 120.570 0.037 0.000 2.354 36 I HA 0.272 4.448 4.170 0.010 0.000 0.286 36 I C -2.118 174.090 176.117 0.152 0.000 1.007 36 I CA -3.006 58.305 61.300 0.018 0.000 1.167 36 I CB 0.719 38.707 38.000 -0.020 0.000 1.320 36 I HN 0.144 nan 8.210 nan 0.000 0.458 37 P HA 0.076 nan 4.420 nan 0.000 0.265 37 P C -0.353 177.186 177.300 0.399 0.000 1.193 37 P CA -0.048 63.226 63.100 0.291 0.000 0.765 37 P CB 0.593 32.486 31.700 0.323 0.000 0.823 38 D N 1.658 122.217 120.400 0.265 0.000 2.443 38 D HA 0.032 4.678 4.640 0.010 0.000 0.239 38 D C 0.063 176.438 176.300 0.125 0.000 1.136 38 D CA 0.184 54.313 54.000 0.215 0.000 0.879 38 D CB 0.622 41.507 40.800 0.143 0.000 1.195 38 D HN 0.144 nan 8.370 nan 0.000 0.443 39 L N 3.170 124.376 121.223 -0.029 0.000 2.278 39 L HA 0.252 4.598 4.340 0.010 0.000 0.287 39 L C -0.530 176.270 176.870 -0.117 0.000 1.072 39 L CA 0.000 54.682 54.840 -0.264 0.000 0.819 39 L CB 0.404 42.143 42.059 -0.533 0.000 1.176 39 L HN 0.237 nan 8.230 nan 0.000 0.435 40 L N 4.947 126.121 121.223 -0.083 0.000 2.298 40 L HA 0.547 4.893 4.340 0.010 0.000 0.284 40 L C 0.025 176.861 176.870 -0.057 0.000 1.013 40 L CA -0.311 54.511 54.840 -0.031 0.000 0.824 40 L CB 1.679 43.754 42.059 0.027 0.000 1.221 40 L HN 0.756 nan 8.230 nan 0.000 0.418 41 T N -1.024 113.497 114.554 -0.054 0.000 2.927 41 T HA 0.513 4.868 4.350 0.010 0.000 0.286 41 T C 0.196 174.869 174.700 -0.046 0.000 1.040 41 T CA -0.645 61.417 62.100 -0.062 0.000 1.010 41 T CB 1.581 70.409 68.868 -0.065 0.000 1.177 41 T HN 0.541 nan 8.240 nan 0.000 0.546 42 T N 0.296 114.818 114.554 -0.053 0.000 2.900 42 T HA 0.386 4.742 4.350 0.010 0.000 0.307 42 T C 0.058 174.740 174.700 -0.030 0.000 1.065 42 T CA -0.637 61.436 62.100 -0.045 0.000 1.105 42 T CB 0.111 68.946 68.868 -0.055 0.000 0.979 42 T HN 0.849 nan 8.240 nan 0.000 0.544 43 D N 1.080 121.467 120.400 -0.021 0.000 2.469 43 D HA 0.436 5.082 4.640 0.010 0.000 0.278 43 D C 1.549 177.839 176.300 -0.016 0.000 1.231 43 D CA -0.442 53.549 54.000 -0.014 0.000 1.075 43 D CB -0.124 40.673 40.800 -0.005 0.000 1.121 43 D HN 0.570 nan 8.370 nan 0.000 0.571 44 A N -0.873 121.940 122.820 -0.012 0.000 2.070 44 A HA -0.129 4.197 4.320 0.010 0.000 0.220 44 A C 1.970 179.545 177.584 -0.014 0.000 1.159 44 A CA 0.953 52.982 52.037 -0.013 0.000 0.656 44 A CB -0.612 18.382 19.000 -0.009 0.000 0.800 44 A HN 0.485 nan 8.150 nan 0.000 0.453 45 R N -1.418 119.075 120.500 -0.012 0.000 2.310 45 R HA 0.067 4.413 4.340 0.010 0.000 0.202 45 R C 0.358 176.646 176.300 -0.021 0.000 0.933 45 R CA 0.371 56.463 56.100 -0.013 0.000 1.054 45 R CB -0.105 30.192 30.300 -0.006 0.000 0.985 45 R HN 0.504 nan 8.270 nan 0.000 0.489 46 N N 0.915 119.599 118.700 -0.027 0.000 2.776 46 N HA -0.174 4.572 4.740 0.010 0.000 0.250 46 N C -1.204 174.279 175.510 -0.045 0.000 1.112 46 N CA 0.736 53.763 53.050 -0.040 0.000 0.733 46 N CB -0.417 38.043 38.487 -0.046 0.000 1.097 46 N HN 0.210 nan 8.380 nan 0.000 0.558 47 R N -0.048 120.435 120.500 -0.030 0.000 2.732 47 R HA 0.670 5.016 4.340 0.010 0.000 0.278 47 R C -0.138 176.152 176.300 -0.017 0.000 0.976 47 R CA -0.776 55.310 56.100 -0.024 0.000 0.963 47 R CB 1.432 31.731 30.300 -0.001 0.000 1.150 47 R HN 0.148 nan 8.270 nan 0.000 0.478 48 I N 1.353 121.913 120.570 -0.017 0.000 2.498 48 I HA 0.209 4.385 4.170 0.010 0.000 0.290 48 I C -0.411 175.732 176.117 0.044 0.000 1.032 48 I CA -0.693 60.608 61.300 0.002 0.000 1.073 48 I CB 2.342 40.324 38.000 -0.029 0.000 1.251 48 I HN 0.393 nan 8.210 nan 0.000 0.426 49 Q N 6.702 126.550 119.800 0.079 0.000 2.290 49 Q HA 0.650 4.996 4.340 0.010 0.000 0.259 49 Q C -1.828 174.264 176.000 0.153 0.000 0.941 49 Q CA -0.538 55.356 55.803 0.152 0.000 0.912 49 Q CB 1.393 30.217 28.738 0.143 0.000 1.244 49 Q HN 0.598 nan 8.270 nan 0.000 0.441 50 L N 3.463 124.802 121.223 0.193 0.000 2.349 50 L HA 0.502 4.848 4.340 0.010 0.000 0.278 50 L C -0.662 176.380 176.870 0.286 0.000 0.996 50 L CA -0.702 54.258 54.840 0.200 0.000 0.825 50 L CB 2.263 44.383 42.059 0.101 0.000 1.243 50 L HN 0.628 nan 8.230 nan 0.000 0.412 51 T N 4.295 119.005 114.554 0.260 0.000 2.758 51 T HA 0.555 4.911 4.350 0.010 0.000 0.285 51 T C 0.012 174.841 174.700 0.215 0.000 0.981 51 T CA -0.264 61.969 62.100 0.221 0.000 0.965 51 T CB 0.849 69.781 68.868 0.107 0.000 0.927 51 T HN 0.265 nan 8.240 nan 0.000 0.448 52 I N 3.083 123.754 120.570 0.169 0.000 2.315 52 I HA 0.657 4.832 4.170 0.010 0.000 0.291 52 I C 0.863 176.928 176.117 -0.087 0.000 1.006 52 I CA -0.276 61.045 61.300 0.035 0.000 1.265 52 I CB 1.034 39.056 38.000 0.036 0.000 1.387 52 I HN 0.717 nan 8.210 nan 0.000 0.475 53 G N 3.951 112.667 108.800 -0.139 0.000 2.660 53 G HA2 0.713 4.679 3.960 0.010 0.000 0.290 53 G HA3 0.713 4.679 3.960 0.010 0.000 0.290 53 G C -1.809 172.984 174.900 -0.177 0.000 1.432 53 G CA -0.681 44.315 45.100 -0.174 0.000 0.807 53 G HN 0.719 nan 8.290 nan 0.000 0.485 54 A N -0.802 121.913 122.820 -0.176 0.000 2.301 54 A HA 0.957 5.283 4.320 0.010 0.000 0.312 54 A C 0.641 178.266 177.584 0.068 0.000 1.182 54 A CA 0.434 52.468 52.037 -0.004 0.000 0.826 54 A CB 1.198 20.188 19.000 -0.017 0.000 1.134 54 A HN 1.979 nan 8.150 nan 0.000 0.501 55 G N 0.232 109.114 108.800 0.137 0.000 2.976 55 G HA2 0.573 4.539 3.960 0.010 0.000 0.276 55 G HA3 0.573 4.539 3.960 0.010 0.000 0.276 55 G C -1.247 173.721 174.900 0.113 0.000 1.207 55 G CA -0.349 44.809 45.100 0.096 0.000 0.803 55 G HN 0.739 nan 8.290 nan 0.000 0.572 56 Q N -1.101 118.744 119.800 0.074 0.000 2.421 56 Q HA 0.714 5.060 4.340 0.010 0.000 0.280 56 Q C -0.939 175.062 176.000 0.002 0.000 1.085 56 Q CA -0.443 55.395 55.803 0.058 0.000 0.807 56 Q CB 2.587 31.351 28.738 0.043 0.000 1.405 56 Q HN 0.587 nan 8.270 nan 0.000 0.419 57 S N -0.391 115.276 115.700 -0.054 0.000 2.704 57 S HA 0.747 5.223 4.470 0.010 0.000 0.296 57 S C -1.211 173.161 174.600 -0.381 0.000 1.138 57 S CA -0.742 57.309 58.200 -0.248 0.000 0.875 57 S CB 2.018 64.979 63.200 -0.398 0.000 1.151 57 S HN 0.523 nan 8.310 nan 0.000 0.500 58 T N 2.111 116.340 114.554 -0.542 0.000 2.812 58 T HA 0.639 4.995 4.350 0.010 0.000 0.282 58 T C -1.499 172.811 174.700 -0.650 0.000 0.990 58 T CA -0.218 61.616 62.100 -0.443 0.000 0.960 58 T CB 0.114 68.853 68.868 -0.215 0.000 0.948 58 T HN 0.345 nan 8.240 nan 0.000 0.438 59 F N 1.074 120.962 119.950 -0.104 0.000 2.477 59 F HA 0.559 5.091 4.527 0.009 0.000 0.335 59 F C 1.155 176.834 175.800 -0.201 0.000 1.130 59 F CA -0.998 56.899 58.000 -0.173 0.000 0.948 59 F CB 1.534 40.306 39.000 -0.380 0.000 1.154 59 F HN 0.810 nan 8.300 nan 0.000 0.439 60 G N 1.731 110.560 108.800 0.049 0.000 2.356 60 G HA2 0.062 4.028 3.960 0.010 0.000 0.296 60 G HA3 0.062 4.028 3.960 0.010 0.000 0.296 60 G C 1.147 176.034 174.900 -0.022 0.000 1.022 60 G CA 0.668 45.771 45.100 0.005 0.000 0.961 60 G HN 1.896 nan 8.290 nan 0.000 0.510 61 G N -1.315 107.466 108.800 -0.031 0.000 2.166 61 G HA2 -0.301 3.665 3.960 0.010 0.000 0.260 61 G HA3 -0.301 3.665 3.960 0.010 0.000 0.260 61 G C 0.318 175.195 174.900 -0.038 0.000 0.986 61 G CA 1.568 46.646 45.100 -0.036 0.000 0.683 61 G HN 1.366 nan 8.290 nan 0.000 0.527 62 K N 0.663 121.035 120.400 -0.047 0.000 2.244 62 K HA 0.578 4.904 4.320 0.010 0.000 0.260 62 K C 0.260 176.843 176.600 -0.029 0.000 0.951 62 K CA -0.405 55.861 56.287 -0.035 0.000 0.826 62 K CB 0.975 33.450 32.500 -0.043 0.000 1.108 62 K HN 0.018 nan 8.250 nan 0.000 0.433 63 T N 2.067 116.617 114.554 -0.006 0.000 2.907 63 T HA 0.473 4.828 4.350 0.010 0.000 0.298 63 T C -0.673 174.074 174.700 0.079 0.000 1.017 63 T CA -0.252 61.852 62.100 0.006 0.000 1.118 63 T CB 1.118 69.993 68.868 0.012 0.000 0.948 63 T HN 0.637 nan 8.240 nan 0.000 0.531 64 A N 2.541 125.433 122.820 0.119 0.000 2.422 64 A HA 0.641 4.967 4.320 0.010 0.000 0.302 64 A C 0.151 177.847 177.584 0.186 0.000 1.041 64 A CA -0.886 51.289 52.037 0.230 0.000 0.708 64 A CB 1.115 20.412 19.000 0.494 0.000 1.257 64 A HN 0.673 nan 8.150 nan 0.000 0.414 65 T N 2.843 117.498 114.554 0.167 0.000 2.853 65 T HA 0.477 4.833 4.350 0.010 0.000 0.298 65 T C 0.563 175.360 174.700 0.161 0.000 0.978 65 T CA 0.988 63.182 62.100 0.158 0.000 1.152 65 T CB -0.078 68.878 68.868 0.147 0.000 0.914 65 T HN 1.035 nan 8.240 nan 0.000 0.539 66 T N 0.079 114.752 114.554 0.198 0.000 2.883 66 T HA 0.674 5.030 4.350 0.010 0.000 0.296 66 T C -1.593 173.329 174.700 0.369 0.000 1.117 66 T CA -1.084 61.127 62.100 0.185 0.000 1.006 66 T CB 1.318 70.321 68.868 0.224 0.000 1.191 66 T HN 0.469 nan 8.240 nan 0.000 0.508 67 W N 0.154 121.458 121.300 0.006 0.000 2.666 67 W HA 0.803 5.469 4.660 0.009 0.000 0.334 67 W C 0.351 176.819 176.519 -0.084 0.000 1.051 67 W CA -0.975 56.337 57.345 -0.055 0.000 1.224 67 W CB 1.875 31.273 29.460 -0.104 0.000 1.405 67 W HN 1.242 nan 8.180 nan 0.000 0.513 68 G N 0.787 109.641 108.800 0.091 0.000 2.695 68 G HA2 0.608 4.574 3.960 0.010 0.000 0.290 68 G HA3 0.608 4.574 3.960 0.010 0.000 0.290 68 G C -2.479 172.355 174.900 -0.109 0.000 1.410 68 G CA -0.804 44.290 45.100 -0.011 0.000 0.844 68 G HN 0.149 nan 8.290 nan 0.000 0.478 69 Y N 0.812 121.210 120.300 0.162 0.000 2.327 69 Y HA 0.284 4.840 4.550 0.010 0.000 0.336 69 Y C 0.821 176.817 175.900 0.160 0.000 1.035 69 Y CA -0.850 57.360 58.100 0.183 0.000 1.165 69 Y CB 1.232 39.864 38.460 0.287 0.000 1.181 69 Y HN 0.505 nan 8.280 nan 0.000 0.494 70 N N 1.527 120.391 118.700 0.273 0.000 2.716 70 N HA -0.167 4.579 4.740 0.010 0.000 0.250 70 N C -0.055 175.543 175.510 0.147 0.000 1.033 70 N CA 1.350 54.511 53.050 0.184 0.000 0.727 70 N CB -0.957 37.644 38.487 0.190 0.000 0.950 70 N HN 1.105 nan 8.380 nan 0.000 0.541 71 G N -1.447 107.427 108.800 0.123 0.000 2.343 71 G HA2 0.072 4.038 3.960 0.010 0.000 0.289 71 G HA3 0.072 4.038 3.960 0.010 0.000 0.289 71 G C 0.190 175.144 174.900 0.090 0.000 1.295 71 G CA -0.313 44.847 45.100 0.100 0.000 0.869 71 G HN 0.046 nan 8.290 nan 0.000 0.522 72 N N -1.057 117.694 118.700 0.085 0.000 2.409 72 N HA 0.111 4.857 4.740 0.010 0.000 0.179 72 N C 0.203 175.785 175.510 0.120 0.000 1.032 72 N CA 1.056 54.160 53.050 0.090 0.000 0.898 72 N CB 0.388 38.912 38.487 0.063 0.000 0.971 72 N HN 0.486 nan 8.380 nan 0.000 0.441 73 L N -0.021 121.274 121.223 0.121 0.000 2.545 73 L HA 0.265 4.611 4.340 0.010 0.000 0.258 73 L C -0.188 176.768 176.870 0.144 0.000 0.942 73 L CA -0.348 54.578 54.840 0.144 0.000 0.855 73 L CB 1.046 43.201 42.059 0.160 0.000 1.374 73 L HN -0.006 nan 8.230 nan 0.000 0.411 74 L N 1.969 123.279 121.223 0.144 0.000 6.706 74 L HA -0.058 4.288 4.340 0.010 0.000 0.053 74 L C 0.629 177.630 176.870 0.218 0.000 1.950 74 L CA 1.465 56.402 54.840 0.162 0.000 1.620 74 L CB -1.662 40.485 42.059 0.147 0.000 2.781 74 L HN 1.113 nan 8.230 nan 0.000 1.068 75 G N -2.047 106.886 108.800 0.221 0.000 2.356 75 G HA2 0.538 4.504 3.960 0.010 0.000 0.294 75 G HA3 0.538 4.504 3.960 0.010 0.000 0.294 75 G C -3.187 171.854 174.900 0.235 0.000 1.423 75 G CA -0.081 45.194 45.100 0.292 0.000 0.806 75 G HN 0.451 nan 8.290 nan 0.000 0.527 76 P HA 0.541 nan 4.420 nan 0.000 0.279 76 P C -0.505 176.962 177.300 0.277 0.000 1.282 76 P CA -0.168 63.087 63.100 0.260 0.000 0.788 76 P CB 1.308 33.153 31.700 0.242 0.000 1.139 77 A N 0.701 123.652 122.820 0.218 0.000 2.273 77 A HA 0.417 4.742 4.320 0.010 0.000 0.320 77 A C -0.174 177.452 177.584 0.070 0.000 1.358 77 A CA -0.650 51.484 52.037 0.162 0.000 0.910 77 A CB -0.235 18.797 19.000 0.054 0.000 1.159 77 A HN 0.277 nan 8.150 nan 0.000 0.526 78 V N 3.408 123.435 119.914 0.188 0.000 2.470 78 V HA 0.121 4.247 4.120 0.010 0.000 0.276 78 V C 0.608 176.689 176.094 -0.022 0.000 1.040 78 V CA 0.118 62.465 62.300 0.077 0.000 1.008 78 V CB 0.800 32.690 31.823 0.112 0.000 0.990 78 V HN 0.833 nan 8.190 nan 0.000 0.477 79 K N 5.957 126.299 120.400 -0.097 0.000 2.240 79 K HA 0.647 4.973 4.320 0.010 0.000 0.271 79 K C -1.131 175.400 176.600 -0.115 0.000 1.018 79 K CA -0.444 55.764 56.287 -0.132 0.000 0.874 79 K CB 0.702 33.091 32.500 -0.185 0.000 1.098 79 K HN 0.607 nan 8.250 nan 0.000 0.458 80 L N 3.073 124.231 121.223 -0.109 0.000 2.354 80 L HA 0.444 4.790 4.340 0.010 0.000 0.269 80 L C -0.722 176.090 176.870 -0.097 0.000 1.005 80 L CA -1.166 53.603 54.840 -0.119 0.000 0.819 80 L CB 2.122 44.092 42.059 -0.149 0.000 1.311 80 L HN 0.594 nan 8.230 nan 0.000 0.423 81 Q N 1.913 121.657 119.800 -0.093 0.000 2.333 81 Q HA 0.350 4.696 4.340 0.010 0.000 0.267 81 Q C -0.609 175.346 176.000 -0.075 0.000 1.012 81 Q CA -0.629 55.130 55.803 -0.074 0.000 0.824 81 Q CB 1.839 30.540 28.738 -0.062 0.000 1.290 81 Q HN 0.427 nan 8.270 nan 0.000 0.449 82 R N 2.233 122.694 120.500 -0.065 0.000 2.585 82 R HA 0.270 4.616 4.340 0.010 0.000 0.275 82 R C 0.453 176.719 176.300 -0.056 0.000 1.018 82 R CA 1.686 57.748 56.100 -0.064 0.000 1.072 82 R CB -0.148 30.119 30.300 -0.056 0.000 0.953 82 R HN 0.992 nan 8.270 nan 0.000 0.419 83 G N 2.786 111.552 108.800 -0.057 0.000 2.176 83 G HA2 -0.271 3.695 3.960 0.010 0.000 0.253 83 G HA3 -0.271 3.695 3.960 0.010 0.000 0.253 83 G C -0.298 174.570 174.900 -0.053 0.000 0.979 83 G CA 0.319 45.391 45.100 -0.048 0.000 0.641 83 G HN 0.558 nan 8.290 nan 0.000 0.530 84 K N 0.231 120.592 120.400 -0.066 0.000 2.259 84 K HA 0.763 5.089 4.320 0.010 0.000 0.249 84 K C 0.100 176.645 176.600 -0.092 0.000 0.942 84 K CA -0.147 56.097 56.287 -0.071 0.000 0.816 84 K CB 2.168 34.625 32.500 -0.071 0.000 1.155 84 K HN 0.456 nan 8.250 nan 0.000 0.428 85 A N 1.462 124.228 122.820 -0.090 0.000 2.303 85 A HA 0.642 4.968 4.320 0.010 0.000 0.317 85 A C -0.434 177.079 177.584 -0.119 0.000 1.149 85 A CA -0.584 51.387 52.037 -0.110 0.000 0.822 85 A CB 0.674 19.619 19.000 -0.092 0.000 1.131 85 A HN 0.513 nan 8.150 nan 0.000 0.493 86 V N -0.794 119.027 119.914 -0.155 0.000 2.925 86 V HA 0.847 4.973 4.120 0.010 0.000 0.311 86 V C -0.396 175.599 176.094 -0.164 0.000 1.104 86 V CA -0.454 61.753 62.300 -0.155 0.000 0.954 86 V CB 1.598 33.310 31.823 -0.184 0.000 1.022 86 V HN 0.755 nan 8.190 nan 0.000 0.427 87 T N 3.224 117.703 114.554 -0.125 0.000 2.771 87 T HA 0.657 5.013 4.350 0.010 0.000 0.281 87 T C -0.407 174.234 174.700 -0.099 0.000 0.982 87 T CA -0.327 61.706 62.100 -0.112 0.000 0.978 87 T CB 1.383 70.204 68.868 -0.077 0.000 0.930 87 T HN 0.762 nan 8.240 nan 0.000 0.447 88 V N 3.989 123.842 119.914 -0.102 0.000 2.370 88 V HA 0.347 4.473 4.120 0.010 0.000 0.283 88 V C -0.364 175.708 176.094 -0.036 0.000 1.023 88 V CA -0.955 61.314 62.300 -0.052 0.000 0.857 88 V CB 1.583 33.399 31.823 -0.011 0.000 0.985 88 V HN 0.802 nan 8.190 nan 0.000 0.443 89 D N 5.335 125.723 120.400 -0.019 0.000 2.317 89 D HA 0.484 5.129 4.640 0.010 0.000 0.234 89 D C -0.342 175.903 176.300 -0.093 0.000 1.112 89 D CA 0.062 54.009 54.000 -0.088 0.000 0.840 89 D CB 1.926 42.723 40.800 -0.005 0.000 1.078 89 D HN 0.370 nan 8.370 nan 0.000 0.486 90 I N 2.885 123.326 120.570 -0.215 0.000 2.354 90 I HA 0.187 4.363 4.170 0.010 0.000 0.286 90 I C -0.715 175.264 176.117 -0.230 0.000 1.007 90 I CA -0.865 60.371 61.300 -0.108 0.000 1.167 90 I CB 0.641 38.608 38.000 -0.055 0.000 1.320 90 I HN 0.137 nan 8.210 nan 0.000 0.458 91 Y N 4.410 124.731 120.300 0.036 0.000 2.385 91 Y HA 0.268 4.824 4.550 0.010 0.000 0.341 91 Y C 0.498 176.409 175.900 0.019 0.000 0.965 91 Y CA -0.717 57.397 58.100 0.022 0.000 1.180 91 Y CB 0.633 39.104 38.460 0.019 0.000 1.139 91 Y HN 0.477 nan 8.280 nan 0.000 0.502 92 N N 3.396 122.156 118.700 0.101 0.000 2.415 92 N HA 0.082 4.828 4.740 0.010 0.000 0.246 92 N C -0.147 175.369 175.510 0.010 0.000 1.078 92 N CA 0.059 53.129 53.050 0.033 0.000 0.942 92 N CB 0.615 39.099 38.487 -0.004 0.000 1.140 92 N HN 0.698 nan 8.380 nan 0.000 0.501 93 Q N 2.544 122.330 119.800 -0.023 0.000 2.188 93 Q HA 0.271 4.617 4.340 0.010 0.000 0.212 93 Q C -0.027 175.889 176.000 -0.140 0.000 0.846 93 Q CA -0.173 55.599 55.803 -0.052 0.000 0.989 93 Q CB 0.523 29.242 28.738 -0.031 0.000 1.114 93 Q HN 0.547 nan 8.270 nan 0.000 0.488 94 L N -0.085 121.008 121.223 -0.216 0.000 2.468 94 L HA 0.159 4.505 4.340 0.010 0.000 0.254 94 L C 1.602 178.351 176.870 -0.201 0.000 1.171 94 L CA -0.017 54.617 54.840 -0.343 0.000 0.809 94 L CB 0.548 42.267 42.059 -0.566 0.000 1.155 94 L HN 0.128 nan 8.230 nan 0.000 0.473 95 T N -3.540 110.903 114.554 -0.185 0.000 3.107 95 T HA 0.090 4.445 4.350 0.010 0.000 0.249 95 T C 0.241 174.900 174.700 -0.067 0.000 1.096 95 T CA -0.205 61.841 62.100 -0.090 0.000 1.012 95 T CB -0.321 68.519 68.868 -0.046 0.000 0.977 95 T HN 0.709 nan 8.240 nan 0.000 0.527 96 E N 0.219 120.357 120.200 -0.104 0.000 2.359 96 E HA 0.480 4.836 4.350 0.010 0.000 0.266 96 E C -1.151 175.420 176.600 -0.048 0.000 0.920 96 E CA -1.114 55.260 56.400 -0.044 0.000 0.788 96 E CB 1.391 31.098 29.700 0.013 0.000 1.279 96 E HN 0.185 nan 8.360 nan 0.000 0.438 97 E N 0.289 120.487 120.200 -0.003 0.000 2.415 97 E HA 0.137 4.493 4.350 0.010 0.000 0.262 97 E C -0.570 176.045 176.600 0.026 0.000 1.038 97 E CA 0.594 57.001 56.400 0.012 0.000 0.921 97 E CB 1.291 31.012 29.700 0.035 0.000 0.950 97 E HN 0.450 nan 8.360 nan 0.000 0.438 98 T N 0.434 115.008 114.554 0.033 0.000 2.731 98 T HA 0.493 4.848 4.350 0.010 0.000 0.300 98 T C -1.197 173.548 174.700 0.075 0.000 1.283 98 T CA -0.371 61.769 62.100 0.066 0.000 1.005 98 T CB 1.708 70.612 68.868 0.059 0.000 1.420 98 T HN 0.606 nan 8.240 nan 0.000 0.503 99 T N -0.156 114.458 114.554 0.100 0.000 2.865 99 T HA 0.762 5.118 4.350 0.010 0.000 0.294 99 T C -1.565 173.178 174.700 0.072 0.000 1.119 99 T CA -0.815 61.334 62.100 0.081 0.000 1.007 99 T CB 1.475 70.399 68.868 0.094 0.000 1.225 99 T HN 0.614 nan 8.240 nan 0.000 0.515 100 L N 1.965 123.179 121.223 -0.014 0.000 2.406 100 L HA 0.588 4.934 4.340 0.010 0.000 0.270 100 L C -1.352 175.315 176.870 -0.337 0.000 0.982 100 L CA -0.726 54.004 54.840 -0.182 0.000 0.843 100 L CB 1.286 43.156 42.059 -0.315 0.000 1.225 100 L HN 1.016 nan 8.230 nan 0.000 0.412 101 H N 3.340 122.129 119.070 -0.469 0.000 2.457 101 H HA 0.420 4.982 4.556 0.010 0.000 0.335 101 H C -1.647 173.281 175.328 -0.668 0.000 1.115 101 H CA -0.474 55.297 56.048 -0.461 0.000 1.219 101 H CB 1.051 30.664 29.762 -0.249 0.000 1.471 101 H HN 0.473 nan 8.280 nan 0.000 0.491 102 W N 5.177 126.000 121.300 -0.796 0.000 2.253 102 W HA 0.191 4.857 4.660 0.010 0.000 0.348 102 W C -0.076 175.923 176.519 -0.866 0.000 0.920 102 W CA -0.831 56.149 57.345 -0.609 0.000 1.518 102 W CB -0.293 28.961 29.460 -0.343 0.000 1.446 102 W HN 0.672 nan 8.180 nan 0.000 0.361 103 H N 1.812 120.369 119.070 -0.856 0.000 3.091 103 H HA 0.329 4.891 4.556 0.010 0.000 0.289 103 H C 1.413 176.688 175.328 -0.089 0.000 0.995 103 H CA 1.471 57.230 56.048 -0.481 0.000 1.461 103 H CB 0.355 29.765 29.762 -0.587 0.000 1.510 103 H HN 0.792 nan 8.280 nan 0.000 0.546 104 G N 4.285 113.189 108.800 0.174 0.000 2.201 104 G HA2 -0.217 3.748 3.960 0.010 0.000 0.212 104 G HA3 -0.217 3.748 3.960 0.010 0.000 0.212 104 G C -0.319 174.616 174.900 0.059 0.000 0.994 104 G CA -0.172 45.045 45.100 0.196 0.000 0.644 104 G HN 0.541 nan 8.290 nan 0.000 0.508 105 L N 1.647 122.878 121.223 0.014 0.000 2.305 105 L HA 0.393 4.739 4.340 0.010 0.000 0.281 105 L C 0.444 177.274 176.870 -0.067 0.000 1.085 105 L CA 0.073 54.888 54.840 -0.042 0.000 0.813 105 L CB 0.992 43.010 42.059 -0.069 0.000 1.157 105 L HN 0.289 nan 8.230 nan 0.000 0.436 106 E N 3.642 123.785 120.200 -0.095 0.000 1.856 106 E HA 0.279 4.635 4.350 0.010 0.000 0.263 106 E C -0.379 175.970 176.600 -0.419 0.000 1.137 106 E CA -0.189 56.152 56.400 -0.098 0.000 1.007 106 E CB 0.595 30.321 29.700 0.042 0.000 1.117 106 E HN 0.418 nan 8.360 nan 0.000 0.438 107 V N -0.256 119.427 119.914 -0.386 0.000 3.040 107 V HA 0.640 4.766 4.120 0.010 0.000 0.312 107 V C -2.806 173.172 176.094 -0.193 0.000 1.115 107 V CA -3.281 58.737 62.300 -0.471 0.000 0.998 107 V CB 1.872 33.547 31.823 -0.245 0.000 1.042 107 V HN 0.161 nan 8.190 nan 0.000 0.433 108 P HA 0.231 nan 4.420 nan 0.000 0.269 108 P C 1.160 178.450 177.300 -0.017 0.000 1.215 108 P CA 0.709 63.833 63.100 0.040 0.000 0.780 108 P CB 0.762 32.461 31.700 -0.003 0.000 0.898 109 G N 1.711 110.355 108.800 -0.260 0.000 2.505 109 G HA2 -0.315 3.651 3.960 0.010 0.000 0.220 109 G HA3 -0.315 3.651 3.960 0.010 0.000 0.220 109 G C 1.157 175.967 174.900 -0.151 0.000 1.145 109 G CA 0.889 45.773 45.100 -0.361 0.000 0.761 109 G HN 0.504 nan 8.290 nan 0.000 0.571 110 E N -0.426 119.671 120.200 -0.172 0.000 2.209 110 E HA -0.065 4.291 4.350 0.010 0.000 0.196 110 E C 2.456 178.886 176.600 -0.284 0.000 0.993 110 E CA 1.311 57.518 56.400 -0.320 0.000 0.819 110 E CB -0.057 29.502 29.700 -0.235 0.000 0.745 110 E HN 0.554 nan 8.360 nan 0.000 0.477 111 V N -2.577 117.263 119.914 -0.124 0.000 3.427 111 V HA 0.213 4.338 4.120 0.010 0.000 0.305 111 V C 1.100 177.253 176.094 0.098 0.000 1.412 111 V CA 0.217 62.490 62.300 -0.045 0.000 1.086 111 V CB 0.508 32.288 31.823 -0.072 0.000 0.964 111 V HN -0.073 nan 8.190 nan 0.000 0.439 112 D N 2.391 122.861 120.400 0.118 0.000 2.264 112 D HA 0.088 4.734 4.640 0.010 0.000 0.208 112 D C 1.896 178.376 176.300 0.300 0.000 0.966 112 D CA 1.720 55.880 54.000 0.267 0.000 0.864 112 D CB -0.209 40.784 40.800 0.320 0.000 0.933 112 D HN 0.776 nan 8.370 nan 0.000 0.499 113 G N -0.744 108.148 108.800 0.154 0.000 2.179 113 G HA2 -0.207 3.759 3.960 0.010 0.000 0.257 113 G HA3 -0.207 3.759 3.960 0.010 0.000 0.257 113 G C 0.729 175.665 174.900 0.060 0.000 1.010 113 G CA 0.446 45.604 45.100 0.096 0.000 0.736 113 G HN 0.665 nan 8.290 nan 0.000 0.513 114 G N 0.156 108.945 108.800 -0.019 0.000 2.590 114 G HA2 0.464 4.430 3.960 0.010 0.000 0.276 114 G HA3 0.464 4.430 3.960 0.010 0.000 0.276 114 G C -0.130 174.697 174.900 -0.121 0.000 1.337 114 G CA 0.130 45.072 45.100 -0.263 0.000 1.030 114 G HN 0.169 nan 8.290 nan 0.000 0.534 115 P HA -0.081 nan 4.420 nan 0.000 0.222 115 P C 1.298 178.614 177.300 0.027 0.000 1.147 115 P CA 1.177 64.280 63.100 0.005 0.000 0.790 115 P CB 0.166 31.862 31.700 -0.006 0.000 0.780 116 Q N -0.696 119.108 119.800 0.006 0.000 2.435 116 Q HA 0.086 4.431 4.340 0.010 0.000 0.207 116 Q C 1.647 177.706 176.000 0.099 0.000 0.956 116 Q CA 0.588 56.401 55.803 0.017 0.000 0.917 116 Q CB -0.417 28.288 28.738 -0.056 0.000 0.997 116 Q HN 0.204 nan 8.270 nan 0.000 0.497 117 G N 1.059 109.923 108.800 0.108 0.000 3.471 117 G HA2 0.157 4.123 3.960 0.010 0.000 0.254 117 G HA3 0.157 4.123 3.960 0.010 0.000 0.254 117 G C 0.159 175.100 174.900 0.068 0.000 1.199 117 G CA -0.348 44.812 45.100 0.100 0.000 1.683 117 G HN 0.131 nan 8.290 nan 0.000 0.625 118 I N 0.981 121.592 120.570 0.068 0.000 2.775 118 I HA 0.033 4.208 4.170 0.010 0.000 0.290 118 I C 0.199 176.335 176.117 0.033 0.000 1.203 118 I CA 0.697 62.028 61.300 0.052 0.000 1.433 118 I CB 0.739 38.767 38.000 0.046 0.000 1.354 118 I HN 0.110 nan 8.210 nan 0.000 0.579 119 I N 8.027 128.611 120.570 0.024 0.000 2.411 119 I HA 0.287 4.463 4.170 0.010 0.000 0.284 119 I C -2.337 173.782 176.117 0.003 0.000 1.012 119 I CA -2.044 59.260 61.300 0.006 0.000 1.119 119 I CB 1.659 39.659 38.000 -0.001 0.000 1.261 119 I HN 0.271 nan 8.210 nan 0.000 0.448 120 P HA 0.181 nan 4.420 nan 0.000 0.272 120 P C -2.544 174.751 177.300 -0.009 0.000 1.223 120 P CA -1.564 61.535 63.100 -0.001 0.000 0.784 120 P CB -0.349 31.351 31.700 -0.000 0.000 0.923 121 P HA 0.039 nan 4.420 nan 0.000 0.263 121 P C 0.995 178.287 177.300 -0.014 0.000 1.195 121 P CA 1.125 64.207 63.100 -0.029 0.000 0.762 121 P CB -0.148 31.531 31.700 -0.035 0.000 0.799 122 G N 2.015 110.811 108.800 -0.007 0.000 2.162 122 G HA2 -0.158 3.807 3.960 0.010 0.000 0.260 122 G HA3 -0.158 3.807 3.960 0.010 0.000 0.260 122 G C 0.523 175.445 174.900 0.036 0.000 0.976 122 G CA -0.061 45.048 45.100 0.016 0.000 0.655 122 G HN 0.891 nan 8.290 nan 0.000 0.533 123 G N -0.878 107.936 108.800 0.023 0.000 2.552 123 G HA2 0.667 4.633 3.960 0.010 0.000 0.318 123 G HA3 0.667 4.633 3.960 0.010 0.000 0.318 123 G C -0.459 174.434 174.900 -0.011 0.000 1.240 123 G CA 0.010 45.117 45.100 0.012 0.000 1.002 123 G HN 0.550 nan 8.290 nan 0.000 0.493 124 K N -0.175 120.176 120.400 -0.082 0.000 2.468 124 K HA 0.506 4.832 4.320 0.010 0.000 0.252 124 K C -1.076 175.409 176.600 -0.192 0.000 0.932 124 K CA -0.828 55.312 56.287 -0.246 0.000 0.794 124 K CB 1.598 33.840 32.500 -0.429 0.000 1.241 124 K HN 0.368 nan 8.250 nan 0.000 0.428 125 R N 1.487 121.864 120.500 -0.206 0.000 2.628 125 R HA 0.399 4.745 4.340 0.010 0.000 0.288 125 R C -1.155 175.055 176.300 -0.149 0.000 0.980 125 R CA -0.839 55.179 56.100 -0.136 0.000 0.891 125 R CB 2.158 32.412 30.300 -0.077 0.000 1.188 125 R HN 0.651 nan 8.270 nan 0.000 0.450 126 S N 1.153 116.782 115.700 -0.118 0.000 2.472 126 S HA 0.617 5.093 4.470 0.010 0.000 0.303 126 S C -0.184 174.372 174.600 -0.075 0.000 1.099 126 S CA -0.805 57.336 58.200 -0.099 0.000 1.077 126 S CB 1.860 65.001 63.200 -0.097 0.000 1.031 126 S HN 0.407 nan 8.310 nan 0.000 0.487 127 V N 0.347 120.224 119.914 -0.062 0.000 2.735 127 V HA 0.762 4.888 4.120 0.010 0.000 0.310 127 V C -0.406 175.618 176.094 -0.116 0.000 1.061 127 V CA -0.612 61.644 62.300 -0.074 0.000 0.913 127 V CB 1.662 33.471 31.823 -0.024 0.000 1.005 127 V HN 0.682 nan 8.190 nan 0.000 0.428 128 T N 6.010 120.487 114.554 -0.128 0.000 2.749 128 T HA 0.668 5.024 4.350 0.010 0.000 0.287 128 T C -0.317 174.266 174.700 -0.194 0.000 0.970 128 T CA -0.179 61.832 62.100 -0.148 0.000 0.980 128 T CB 0.738 69.540 68.868 -0.110 0.000 0.924 128 T HN 0.638 nan 8.240 nan 0.000 0.456 129 L N 4.331 125.398 121.223 -0.260 0.000 2.287 129 L HA 0.469 4.815 4.340 0.010 0.000 0.287 129 L C 0.380 177.110 176.870 -0.233 0.000 1.022 129 L CA -0.842 53.809 54.840 -0.314 0.000 0.814 129 L CB 0.815 42.569 42.059 -0.508 0.000 1.217 129 L HN 0.501 nan 8.230 nan 0.000 0.420 130 N N 3.332 121.922 118.700 -0.183 0.000 2.500 130 N HA 0.176 4.921 4.740 0.010 0.000 0.236 130 N C -0.607 174.826 175.510 -0.128 0.000 1.022 130 N CA -0.280 52.693 53.050 -0.128 0.000 0.935 130 N CB 2.066 40.510 38.487 -0.071 0.000 1.147 130 N HN 0.250 nan 8.380 nan 0.000 0.512 131 V N 2.755 122.587 119.914 -0.137 0.000 2.415 131 V HA 0.033 4.159 4.120 0.010 0.000 0.267 131 V C 0.122 176.166 176.094 -0.084 0.000 1.042 131 V CA -0.100 62.122 62.300 -0.130 0.000 1.000 131 V CB 0.077 31.813 31.823 -0.145 0.000 1.015 131 V HN 0.620 nan 8.190 nan 0.000 0.478 132 D N 2.813 123.175 120.400 -0.063 0.000 2.945 132 D HA 0.295 4.941 4.640 0.010 0.000 0.340 132 D C -0.164 176.104 176.300 -0.054 0.000 1.240 132 D CA -0.515 53.461 54.000 -0.040 0.000 0.749 132 D CB 0.387 41.188 40.800 0.002 0.000 1.217 132 D HN 0.645 nan 8.370 nan 0.000 0.514 133 Q N -1.522 118.227 119.800 -0.086 0.000 2.501 133 Q HA 0.666 5.012 4.340 0.010 0.000 0.288 133 Q C -3.175 172.751 176.000 -0.124 0.000 1.051 133 Q CA -2.248 53.478 55.803 -0.128 0.000 0.788 133 Q CB 1.948 30.602 28.738 -0.141 0.000 1.469 133 Q HN -0.174 nan 8.270 nan 0.000 0.416 134 P HA 0.129 nan 4.420 nan 0.000 0.272 134 P C -0.814 176.439 177.300 -0.077 0.000 1.240 134 P CA -0.089 62.945 63.100 -0.111 0.000 0.791 134 P CB 0.333 31.953 31.700 -0.134 0.000 0.978 135 A N 0.987 123.782 122.820 -0.041 0.000 2.587 135 A HA 0.411 4.737 4.320 0.010 0.000 0.235 135 A C 0.366 177.947 177.584 -0.004 0.000 1.044 135 A CA 1.247 53.274 52.037 -0.018 0.000 0.754 135 A CB -1.156 17.844 19.000 0.001 0.000 0.968 135 A HN 0.685 nan 8.150 nan 0.000 0.509 136 A N 1.623 124.448 122.820 0.008 0.000 2.544 136 A HA 0.671 4.996 4.320 0.010 0.000 0.291 136 A C -0.369 177.242 177.584 0.046 0.000 1.055 136 A CA -0.270 51.782 52.037 0.025 0.000 0.651 136 A CB 0.372 19.379 19.000 0.010 0.000 1.296 136 A HN 1.072 nan 8.150 nan 0.000 0.431 137 T N 1.235 115.824 114.554 0.058 0.000 2.781 137 T HA 0.517 4.873 4.350 0.010 0.000 0.305 137 T C -0.112 174.649 174.700 0.102 0.000 1.001 137 T CA -0.115 62.036 62.100 0.085 0.000 0.950 137 T CB -0.253 68.662 68.868 0.078 0.000 0.955 137 T HN 0.733 nan 8.240 nan 0.000 0.471 138 C N 3.505 122.899 119.300 0.157 0.000 2.604 138 C HA 0.871 5.337 4.460 0.010 0.000 0.416 138 C C -0.374 174.848 174.990 0.386 0.000 1.566 138 C CA -0.708 58.459 59.018 0.248 0.000 1.812 138 C CB 1.042 28.902 27.740 0.200 0.000 2.028 138 C HN 0.988 nan 8.230 nan 0.000 0.489 139 W N 0.075 121.434 121.300 0.099 0.000 2.988 139 W HA 0.711 5.377 4.660 0.010 0.000 0.355 139 W C -2.075 174.540 176.519 0.160 0.000 1.233 139 W CA -1.851 55.549 57.345 0.091 0.000 1.176 139 W CB 0.391 29.834 29.460 -0.028 0.000 1.477 139 W HN 0.735 nan 8.180 nan 0.000 0.582 140 F N 0.589 120.491 119.950 -0.079 0.000 2.601 140 F HA 0.789 5.321 4.527 0.009 0.000 0.309 140 F C -1.034 174.559 175.800 -0.345 0.000 1.089 140 F CA -1.105 56.580 58.000 -0.526 0.000 0.940 140 F CB 1.612 40.141 39.000 -0.786 0.000 1.273 140 F HN 0.698 nan 8.300 nan 0.000 0.450 141 H N -0.652 118.277 119.070 -0.237 0.000 2.967 141 H HA 0.726 5.288 4.556 0.009 0.000 0.318 141 H C -3.552 171.807 175.328 0.053 0.000 1.375 141 H CA -2.358 53.654 56.048 -0.060 0.000 1.132 141 H CB 1.045 30.632 29.762 -0.292 0.000 1.848 141 H HN 0.391 nan 8.280 nan 0.000 0.524 142 P HA 0.145 nan 4.420 nan 0.000 0.272 142 P C -0.211 177.243 177.300 0.256 0.000 1.240 142 P CA 0.148 63.399 63.100 0.252 0.000 0.791 142 P CB 0.663 32.492 31.700 0.215 0.000 0.978 143 H N -0.577 118.566 119.070 0.121 0.000 2.904 143 H HA 0.128 4.690 4.556 0.010 0.000 0.242 143 H C -0.052 175.304 175.328 0.047 0.000 1.193 143 H CA -0.303 55.784 56.048 0.065 0.000 0.946 143 H CB 0.359 30.125 29.762 0.006 0.000 2.135 143 H HN 0.340 nan 8.280 nan 0.000 0.652 144 Q N 1.460 121.367 119.800 0.177 0.000 2.263 144 Q HA -0.073 4.273 4.340 0.010 0.000 0.289 144 Q C -0.112 176.003 176.000 0.191 0.000 1.061 144 Q CA 0.365 56.266 55.803 0.163 0.000 0.927 144 Q CB -0.150 28.663 28.738 0.126 0.000 1.154 144 Q HN 0.489 nan 8.270 nan 0.000 0.378 145 H N 3.617 122.747 119.070 0.101 0.000 3.157 145 H HA 0.089 4.650 4.556 0.010 0.000 0.299 145 H C 1.070 176.454 175.328 0.093 0.000 0.961 145 H CA 0.744 56.862 56.048 0.116 0.000 1.428 145 H CB 0.181 30.036 29.762 0.154 0.000 1.459 145 H HN 1.036 nan 8.280 nan 0.000 0.566 146 G N 4.497 113.338 108.800 0.069 0.000 2.184 146 G HA2 -0.318 3.647 3.960 0.010 0.000 0.264 146 G HA3 -0.318 3.647 3.960 0.010 0.000 0.264 146 G C 0.746 175.656 174.900 0.016 0.000 0.975 146 G CA 0.717 45.794 45.100 -0.039 0.000 0.642 146 G HN 0.684 nan 8.290 nan 0.000 0.536 147 K N -0.701 119.714 120.400 0.025 0.000 2.562 147 K HA 0.194 4.520 4.320 0.010 0.000 0.201 147 K C 1.741 178.310 176.600 -0.051 0.000 1.131 147 K CA 0.494 56.781 56.287 -0.000 0.000 1.059 147 K CB 0.471 32.985 32.500 0.023 0.000 0.913 147 K HN 0.188 nan 8.250 nan 0.000 0.563 148 T N 0.583 115.107 114.554 -0.049 0.000 2.746 148 T HA -0.125 4.231 4.350 0.010 0.000 0.267 148 T C 1.913 176.512 174.700 -0.169 0.000 1.039 148 T CA 1.897 63.935 62.100 -0.103 0.000 1.142 148 T CB -0.198 68.557 68.868 -0.188 0.000 0.866 148 T HN 0.485 nan 8.240 nan 0.000 0.444 149 G N 1.328 110.033 108.800 -0.158 0.000 2.446 149 G HA2 -0.283 3.683 3.960 0.010 0.000 0.217 149 G HA3 -0.283 3.683 3.960 0.010 0.000 0.217 149 G C 1.558 176.047 174.900 -0.685 0.000 1.168 149 G CA 1.002 45.968 45.100 -0.224 0.000 0.771 149 G HN 0.447 nan 8.290 nan 0.000 0.551 150 R N 0.129 120.109 120.500 -0.867 0.000 2.081 150 R HA -0.064 4.282 4.340 0.010 0.000 0.235 150 R C 2.664 178.477 176.300 -0.812 0.000 1.131 150 R CA 1.684 56.996 56.100 -1.314 0.000 0.960 150 R CB -0.265 29.583 30.300 -0.754 0.000 0.856 150 R HN 0.451 nan 8.270 nan 0.000 0.436 151 Q N -0.379 119.170 119.800 -0.420 0.000 2.123 151 Q HA -0.079 4.267 4.340 0.010 0.000 0.199 151 Q C 2.169 178.055 176.000 -0.191 0.000 0.966 151 Q CA 1.406 57.085 55.803 -0.206 0.000 0.845 151 Q CB 0.208 29.012 28.738 0.110 0.000 0.907 151 Q HN 0.229 nan 8.270 nan 0.000 0.439 152 V N 1.160 120.961 119.914 -0.188 0.000 2.358 152 V HA -0.238 3.888 4.120 0.010 0.000 0.246 152 V C 2.316 178.299 176.094 -0.185 0.000 1.047 152 V CA 1.768 64.006 62.300 -0.104 0.000 1.035 152 V CB -0.900 30.890 31.823 -0.054 0.000 0.658 152 V HN 0.354 nan 8.190 nan 0.000 0.452 153 A N -0.614 121.969 122.820 -0.395 0.000 1.972 153 A HA -0.203 4.123 4.320 0.010 0.000 0.219 153 A C 2.153 179.493 177.584 -0.407 0.000 1.169 153 A CA 1.760 53.535 52.037 -0.437 0.000 0.635 153 A CB -0.429 17.983 19.000 -0.980 0.000 0.810 153 A HN 0.413 nan 8.150 nan 0.000 0.446 154 M N -1.868 117.399 119.600 -0.555 0.000 2.476 154 M HA 0.061 4.547 4.480 0.010 0.000 0.262 154 M C 1.581 177.704 176.300 -0.294 0.000 1.079 154 M CA 1.316 56.237 55.300 -0.632 0.000 1.104 154 M CB -0.590 31.165 32.600 -1.408 0.000 1.409 154 M HN 0.727 nan 8.290 nan 0.000 0.467 155 G N -0.275 108.447 108.800 -0.131 0.000 2.613 155 G HA2 -0.082 3.884 3.960 0.010 0.000 0.199 155 G HA3 -0.082 3.884 3.960 0.010 0.000 0.199 155 G C -0.007 174.929 174.900 0.060 0.000 0.991 155 G CA -0.628 44.490 45.100 0.031 0.000 0.756 155 G HN 0.316 nan 8.290 nan 0.000 0.515 156 L N 1.619 122.864 121.223 0.038 0.000 2.369 156 L HA 0.646 4.992 4.340 0.010 0.000 0.279 156 L C 0.514 177.514 176.870 0.218 0.000 1.108 156 L CA 0.386 55.223 54.840 -0.006 0.000 0.852 156 L CB 1.092 43.101 42.059 -0.083 0.000 1.169 156 L HN 0.463 nan 8.230 nan 0.000 0.452 157 A N 2.865 125.868 122.820 0.305 0.000 2.594 157 A HA 0.808 5.134 4.320 0.010 0.000 0.296 157 A C -0.607 176.995 177.584 0.030 0.000 1.056 157 A CA -0.064 52.152 52.037 0.299 0.000 0.693 157 A CB 1.511 20.742 19.000 0.385 0.000 1.278 157 A HN 0.697 nan 8.150 nan 0.000 0.408 158 G N -0.278 108.179 108.800 -0.571 0.000 2.733 158 G HA2 0.687 4.652 3.960 0.010 0.000 0.288 158 G HA3 0.687 4.652 3.960 0.010 0.000 0.288 158 G C -1.316 173.292 174.900 -0.487 0.000 1.373 158 G CA -0.725 43.804 45.100 -0.951 0.000 0.895 158 G HN 0.796 nan 8.290 nan 0.000 0.479 159 L N -0.649 120.550 121.223 -0.039 0.000 2.303 159 L HA 0.751 5.096 4.340 0.010 0.000 0.266 159 L C -0.600 176.513 176.870 0.405 0.000 1.011 159 L CA -1.192 53.787 54.840 0.232 0.000 0.818 159 L CB 2.423 44.626 42.059 0.240 0.000 1.326 159 L HN 0.223 nan 8.230 nan 0.000 0.435 160 V N 1.908 122.028 119.914 0.344 0.000 2.483 160 V HA 0.346 4.472 4.120 0.010 0.000 0.297 160 V C -0.453 175.726 176.094 0.140 0.000 1.027 160 V CA -0.626 61.832 62.300 0.263 0.000 0.855 160 V CB 2.018 34.015 31.823 0.290 0.000 0.995 160 V HN 0.376 nan 8.190 nan 0.000 0.424 161 V N 6.674 126.616 119.914 0.047 0.000 2.311 161 V HA 0.456 4.582 4.120 0.010 0.000 0.275 161 V C -0.018 176.061 176.094 -0.025 0.000 1.022 161 V CA -0.231 62.070 62.300 0.002 0.000 0.830 161 V CB 1.260 33.016 31.823 -0.110 0.000 1.012 161 V HN 0.681 nan 8.190 nan 0.000 0.452 162 I N 5.032 125.598 120.570 -0.007 0.000 2.331 162 I HA 0.414 4.590 4.170 0.010 0.000 0.292 162 I C 0.290 176.390 176.117 -0.027 0.000 0.998 162 I CA -0.293 60.987 61.300 -0.034 0.000 1.267 162 I CB 1.025 39.002 38.000 -0.039 0.000 1.386 162 I HN 0.487 nan 8.210 nan 0.000 0.476 163 E N 5.348 125.524 120.200 -0.040 0.000 2.212 163 E HA 0.449 4.805 4.350 0.010 0.000 0.270 163 E C -1.250 175.331 176.600 -0.032 0.000 0.956 163 E CA -0.580 55.803 56.400 -0.029 0.000 0.825 163 E CB 2.382 32.062 29.700 -0.033 0.000 1.167 163 E HN 0.634 nan 8.360 nan 0.000 0.400 164 D N -1.028 119.359 120.400 -0.021 0.000 2.610 164 D HA 0.082 4.728 4.640 0.010 0.000 0.271 164 D C 0.211 176.503 176.300 -0.013 0.000 1.174 164 D CA -0.548 53.438 54.000 -0.023 0.000 0.949 164 D CB 0.391 41.175 40.800 -0.026 0.000 1.430 164 D HN 0.292 nan 8.370 nan 0.000 0.467 165 D N -0.464 119.928 120.400 -0.012 0.000 2.317 165 D HA -0.102 4.544 4.640 0.010 0.000 0.211 165 D C 0.856 177.156 176.300 -0.000 0.000 0.966 165 D CA 0.662 54.659 54.000 -0.006 0.000 0.876 165 D CB 0.103 40.899 40.800 -0.007 0.000 0.927 165 D HN 0.368 nan 8.370 nan 0.000 0.519 166 E N 1.055 121.255 120.200 0.001 0.000 2.047 166 E HA -0.002 4.354 4.350 0.010 0.000 0.191 166 E C 2.172 178.779 176.600 0.011 0.000 0.987 166 E CA 0.354 56.758 56.400 0.007 0.000 0.799 166 E CB -0.322 29.384 29.700 0.011 0.000 0.752 166 E HN 0.330 nan 8.360 nan 0.000 0.449 167 I N 0.272 120.848 120.570 0.010 0.000 2.394 167 I HA -0.215 3.961 4.170 0.010 0.000 0.251 167 I C 1.588 177.714 176.117 0.015 0.000 1.136 167 I CA 0.887 62.196 61.300 0.015 0.000 1.425 167 I CB 0.124 38.135 38.000 0.019 0.000 1.079 167 I HN 0.100 nan 8.210 nan 0.000 0.425 168 L N 0.316 121.546 121.223 0.012 0.000 2.275 168 L HA -0.197 4.149 4.340 0.010 0.000 0.215 168 L C 2.260 179.139 176.870 0.015 0.000 1.119 168 L CA 1.046 55.895 54.840 0.015 0.000 0.790 168 L CB -0.526 41.539 42.059 0.011 0.000 0.919 168 L HN 0.135 nan 8.230 nan 0.000 0.443 169 K N 0.170 120.577 120.400 0.012 0.000 2.442 169 K HA -0.052 4.274 4.320 0.010 0.000 0.198 169 K C 1.819 178.426 176.600 0.012 0.000 1.042 169 K CA 0.643 56.938 56.287 0.012 0.000 0.958 169 K CB 0.062 32.568 32.500 0.010 0.000 0.766 169 K HN 0.298 nan 8.250 nan 0.000 0.474 170 L N -0.346 120.884 121.223 0.011 0.000 2.492 170 L HA 0.042 4.388 4.340 0.010 0.000 0.223 170 L C 0.142 177.017 176.870 0.008 0.000 1.132 170 L CA -0.103 54.740 54.840 0.006 0.000 0.850 170 L CB -0.089 41.970 42.059 0.001 0.000 0.966 170 L HN 0.228 nan 8.230 nan 0.000 0.454 171 M N -0.280 119.331 119.600 0.018 0.000 2.461 171 M HA -0.203 4.283 4.480 0.010 0.000 0.203 171 M C -0.015 176.302 176.300 0.028 0.000 0.428 171 M CA 0.785 56.102 55.300 0.027 0.000 0.509 171 M CB -2.047 30.570 32.600 0.029 0.000 1.851 171 M HN 0.026 nan 8.290 nan 0.000 0.834 172 L N 0.144 121.378 121.223 0.020 0.000 2.479 172 L HA 0.188 4.534 4.340 0.010 0.000 0.270 172 L C -1.263 175.639 176.870 0.053 0.000 1.236 172 L CA -1.696 53.153 54.840 0.015 0.000 0.823 172 L CB -0.049 42.017 42.059 0.011 0.000 1.098 172 L HN 0.039 nan 8.230 nan 0.000 0.500 173 P HA -0.028 nan 4.420 nan 0.000 0.262 173 P C -0.584 176.773 177.300 0.096 0.000 1.182 173 P CA 0.397 63.558 63.100 0.101 0.000 0.761 173 P CB 0.236 32.009 31.700 0.122 0.000 0.795 174 K N 0.776 121.240 120.400 0.107 0.000 2.625 174 K HA 0.149 4.475 4.320 0.010 0.000 0.190 174 K C -0.222 176.472 176.600 0.156 0.000 1.174 174 K CA -0.433 55.932 56.287 0.130 0.000 1.103 174 K CB 0.336 32.897 32.500 0.102 0.000 0.900 174 K HN 0.118 nan 8.250 nan 0.000 0.540 175 Q N 1.967 121.851 119.800 0.140 0.000 2.402 175 Q HA 0.054 4.400 4.340 0.010 0.000 0.238 175 Q C -0.909 175.205 176.000 0.190 0.000 1.126 175 Q CA -0.053 55.842 55.803 0.154 0.000 0.904 175 Q CB 0.271 29.077 28.738 0.112 0.000 1.357 175 Q HN 0.322 nan 8.270 nan 0.000 0.491 176 W N 2.642 123.969 121.300 0.045 0.000 2.385 176 W HA 0.084 4.749 4.660 0.008 0.000 0.336 176 W C 0.861 177.412 176.519 0.053 0.000 1.351 176 W CA 1.928 59.298 57.345 0.041 0.000 1.295 176 W CB 0.447 29.930 29.460 0.037 0.000 1.239 176 W HN 0.901 nan 8.180 nan 0.000 0.565 177 G N 4.092 112.636 108.800 -0.426 0.000 2.179 177 G HA2 -0.344 3.621 3.960 0.010 0.000 0.260 177 G HA3 -0.344 3.621 3.960 0.010 0.000 0.260 177 G C 0.450 175.364 174.900 0.024 0.000 0.977 177 G CA 0.604 45.545 45.100 -0.266 0.000 0.641 177 G HN 0.582 nan 8.290 nan 0.000 0.533 178 I N -0.109 120.492 120.570 0.052 0.000 3.632 178 I HA 0.216 4.392 4.170 0.010 0.000 0.246 178 I C 1.781 178.014 176.117 0.194 0.000 1.125 178 I CA 0.807 62.196 61.300 0.148 0.000 1.519 178 I CB 0.036 38.087 38.000 0.086 0.000 1.555 178 I HN 0.108 nan 8.210 nan 0.000 0.452 179 D N -1.088 119.378 120.400 0.110 0.000 2.398 179 D HA 0.038 4.684 4.640 0.010 0.000 0.210 179 D C -0.040 176.297 176.300 0.061 0.000 1.094 179 D CA 0.172 54.238 54.000 0.109 0.000 0.839 179 D CB 0.135 41.003 40.800 0.113 0.000 0.963 179 D HN 0.096 nan 8.370 nan 0.000 0.506 180 D N 0.950 121.348 120.400 -0.003 0.000 2.421 180 D HA 0.326 4.972 4.640 0.010 0.000 0.254 180 D C -0.954 175.163 176.300 -0.305 0.000 1.238 180 D CA -0.794 53.178 54.000 -0.047 0.000 0.919 180 D CB 1.587 42.442 40.800 0.091 0.000 1.152 180 D HN -0.026 nan 8.370 nan 0.000 0.552 181 V N 1.581 121.271 119.914 -0.372 0.000 2.789 181 V HA 0.828 4.954 4.120 0.010 0.000 0.311 181 V C -2.798 173.006 176.094 -0.483 0.000 1.073 181 V CA -2.153 59.766 62.300 -0.636 0.000 0.921 181 V CB 2.112 33.528 31.823 -0.677 0.000 1.009 181 V HN 0.310 nan 8.190 nan 0.000 0.426 182 P HA 0.433 nan 4.420 nan 0.000 0.278 182 P C -0.853 176.322 177.300 -0.208 0.000 1.238 182 P CA -0.321 62.637 63.100 -0.237 0.000 0.794 182 P CB 1.822 33.472 31.700 -0.083 0.000 0.955 183 V N 4.495 124.314 119.914 -0.160 0.000 2.380 183 V HA 0.282 4.408 4.120 0.010 0.000 0.272 183 V C 0.262 176.291 176.094 -0.108 0.000 1.011 183 V CA -0.312 61.903 62.300 -0.143 0.000 0.826 183 V CB 0.766 32.474 31.823 -0.193 0.000 1.040 183 V HN 0.409 nan 8.190 nan 0.000 0.441 184 I N 4.641 125.173 120.570 -0.063 0.000 2.291 184 I HA 0.367 4.542 4.170 0.010 0.000 0.290 184 I C -0.285 175.827 176.117 -0.009 0.000 1.050 184 I CA -0.457 60.805 61.300 -0.063 0.000 1.245 184 I CB 1.399 39.371 38.000 -0.046 0.000 1.405 184 I HN 0.249 nan 8.210 nan 0.000 0.478 185 V N 6.858 126.778 119.914 0.009 0.000 2.398 185 V HA 0.437 4.562 4.120 0.010 0.000 0.286 185 V C -0.160 175.934 176.094 0.001 0.000 1.026 185 V CA -0.491 61.847 62.300 0.062 0.000 0.868 185 V CB 1.374 33.314 31.823 0.195 0.000 0.982 185 V HN 0.710 nan 8.190 nan 0.000 0.443 186 Q N 2.827 122.629 119.800 0.003 0.000 2.309 186 Q HA 0.414 4.760 4.340 0.010 0.000 0.273 186 Q C -1.678 174.300 176.000 -0.036 0.000 1.040 186 Q CA -0.885 54.907 55.803 -0.018 0.000 0.834 186 Q CB 3.035 31.783 28.738 0.017 0.000 1.345 186 Q HN 0.897 nan 8.270 nan 0.000 0.414 187 D N 1.377 121.718 120.400 -0.098 0.000 2.217 187 D HA 0.527 5.173 4.640 0.010 0.000 0.248 187 D C -0.634 175.555 176.300 -0.184 0.000 1.008 187 D CA -0.491 53.422 54.000 -0.146 0.000 0.914 187 D CB 1.794 42.427 40.800 -0.279 0.000 1.182 187 D HN 0.297 nan 8.370 nan 0.000 0.451 188 K N -0.179 120.068 120.400 -0.255 0.000 2.509 188 K HA 0.502 4.828 4.320 0.010 0.000 0.266 188 K C -0.659 175.622 176.600 -0.533 0.000 0.987 188 K CA -1.045 54.989 56.287 -0.423 0.000 0.868 188 K CB 2.676 34.870 32.500 -0.509 0.000 1.421 188 K HN 0.594 nan 8.250 nan 0.000 0.444 189 K N 0.421 120.455 120.400 -0.610 0.000 2.385 189 K HA 0.622 4.948 4.320 0.010 0.000 0.248 189 K C -1.348 174.996 176.600 -0.425 0.000 0.955 189 K CA -0.779 55.282 56.287 -0.377 0.000 0.816 189 K CB 1.277 33.608 32.500 -0.283 0.000 1.250 189 K HN 0.294 nan 8.250 nan 0.000 0.434 190 F N 0.450 120.421 119.950 0.036 0.000 2.563 190 F HA 0.377 4.909 4.527 0.010 0.000 0.316 190 F C -0.007 175.825 175.800 0.054 0.000 1.076 190 F CA -0.776 57.260 58.000 0.059 0.000 0.921 190 F CB 2.479 41.506 39.000 0.045 0.000 1.209 190 F HN 0.606 nan 8.300 nan 0.000 0.462 191 S N 0.587 116.431 115.700 0.240 0.000 2.624 191 S HA 0.439 4.915 4.470 0.010 0.000 0.263 191 S C 1.172 175.857 174.600 0.142 0.000 1.287 191 S CA -0.244 58.046 58.200 0.150 0.000 0.990 191 S CB 1.201 64.468 63.200 0.111 0.000 0.950 191 S HN 0.810 nan 8.310 nan 0.000 0.561 192 A N 1.438 124.314 122.820 0.093 0.000 1.940 192 A HA -0.188 4.138 4.320 0.010 0.000 0.219 192 A C 1.692 179.318 177.584 0.070 0.000 1.176 192 A CA 1.903 53.983 52.037 0.072 0.000 0.631 192 A CB -1.051 17.979 19.000 0.051 0.000 0.814 192 A HN 0.917 nan 8.150 nan 0.000 0.446 193 D N -2.113 118.333 120.400 0.076 0.000 2.378 193 D HA 0.227 4.873 4.640 0.010 0.000 0.227 193 D C 1.217 177.570 176.300 0.087 0.000 1.012 193 D CA 1.219 55.262 54.000 0.071 0.000 0.905 193 D CB -0.568 40.272 40.800 0.068 0.000 0.895 193 D HN 0.873 nan 8.370 nan 0.000 0.532 194 G N -0.770 108.100 108.800 0.117 0.000 2.213 194 G HA2 -0.251 3.715 3.960 0.010 0.000 0.226 194 G HA3 -0.251 3.715 3.960 0.010 0.000 0.226 194 G C 0.168 175.222 174.900 0.256 0.000 0.992 194 G CA -0.109 45.068 45.100 0.128 0.000 0.632 194 G HN 0.363 nan 8.290 nan 0.000 0.511 195 Q N 0.434 120.378 119.800 0.241 0.000 2.354 195 Q HA 0.512 4.858 4.340 0.010 0.000 0.244 195 Q C 1.119 177.313 176.000 0.322 0.000 0.969 195 Q CA -0.415 55.544 55.803 0.260 0.000 0.885 195 Q CB 0.887 29.714 28.738 0.148 0.000 1.241 195 Q HN 0.549 nan 8.270 nan 0.000 0.461 196 I N 1.703 122.416 120.570 0.238 0.000 2.741 196 I HA -0.174 4.002 4.170 0.010 0.000 0.288 196 I C 0.587 176.716 176.117 0.021 0.000 1.192 196 I CA 0.440 61.736 61.300 -0.006 0.000 1.426 196 I CB 0.107 38.040 38.000 -0.112 0.000 1.367 196 I HN 0.432 nan 8.210 nan 0.000 0.563 197 D N 6.922 127.360 120.400 0.063 0.000 2.505 197 D HA 0.110 4.756 4.640 0.010 0.000 0.242 197 D C -0.886 175.533 176.300 0.199 0.000 1.136 197 D CA -0.301 53.768 54.000 0.114 0.000 0.954 197 D CB 0.069 40.938 40.800 0.113 0.000 1.002 197 D HN 0.275 nan 8.370 nan 0.000 0.512 198 Y N 2.939 123.133 120.300 -0.177 0.000 2.323 198 Y HA 0.407 4.963 4.550 0.010 0.000 0.331 198 Y C -0.639 175.080 175.900 -0.302 0.000 1.092 198 Y CA -0.349 57.413 58.100 -0.563 0.000 1.150 198 Y CB 0.900 38.837 38.460 -0.872 0.000 1.200 198 Y HN 0.275 nan 8.280 nan 0.000 0.472 199 Q N 6.490 125.630 119.800 -1.101 0.000 2.320 199 Q HA 0.292 4.638 4.340 0.010 0.000 0.272 199 Q C -2.408 173.133 176.000 -0.765 0.000 1.023 199 Q CA -1.053 54.364 55.803 -0.643 0.000 0.855 199 Q CB 1.995 30.580 28.738 -0.255 0.000 1.367 199 Q HN 0.776 nan 8.270 nan 0.000 0.406 200 L N 3.727 124.727 121.223 -0.373 0.000 2.272 200 L HA 0.474 4.820 4.340 0.010 0.000 0.284 200 L C -1.366 175.474 176.870 -0.051 0.000 1.045 200 L CA 0.343 55.103 54.840 -0.133 0.000 0.842 200 L CB 0.289 42.425 42.059 0.129 0.000 1.224 200 L HN 0.781 nan 8.230 nan 0.000 0.430 201 D N 2.251 122.463 120.400 -0.313 0.000 2.636 201 D HA 0.124 4.770 4.640 0.010 0.000 0.275 201 D C 0.640 176.260 176.300 -1.134 0.000 1.130 201 D CA -0.539 53.092 54.000 -0.615 0.000 1.031 201 D CB 1.003 41.626 40.800 -0.295 0.000 1.451 201 D HN 0.049 nan 8.370 nan 0.000 0.505 202 V N 0.196 119.418 119.914 -1.154 0.000 2.469 202 V HA -0.209 3.917 4.120 0.010 0.000 0.251 202 V C 2.145 177.999 176.094 -0.401 0.000 1.064 202 V CA 2.338 64.123 62.300 -0.858 0.000 1.066 202 V CB -0.596 30.977 31.823 -0.417 0.000 0.667 202 V HN 0.630 nan 8.190 nan 0.000 0.461 203 M N 0.074 119.508 119.600 -0.277 0.000 2.123 203 M HA -0.132 4.354 4.480 0.010 0.000 0.263 203 M C 2.272 178.524 176.300 -0.078 0.000 1.069 203 M CA 2.526 57.753 55.300 -0.121 0.000 1.133 203 M CB -0.301 32.254 32.600 -0.075 0.000 1.356 203 M HN 0.631 nan 8.290 nan 0.000 0.415 204 T N -1.630 112.847 114.554 -0.128 0.000 2.951 204 T HA 0.096 4.452 4.350 0.010 0.000 0.268 204 T C 1.695 176.398 174.700 0.005 0.000 1.073 204 T CA 0.905 62.981 62.100 -0.040 0.000 1.134 204 T CB -0.631 68.206 68.868 -0.051 0.000 0.884 204 T HN 0.426 nan 8.240 nan 0.000 0.479 205 A N 1.203 123.975 122.820 -0.080 0.000 2.067 205 A HA 0.477 4.803 4.320 0.010 0.000 0.219 205 A C 2.627 180.324 177.584 0.189 0.000 1.158 205 A CA 1.414 53.489 52.037 0.063 0.000 0.661 205 A CB -1.003 17.995 19.000 -0.003 0.000 0.801 205 A HN 0.722 nan 8.150 nan 0.000 0.452 206 A N -0.569 122.316 122.820 0.108 0.000 1.887 206 A HA 0.217 4.543 4.320 0.010 0.000 0.212 206 A C 1.946 179.708 177.584 0.297 0.000 1.198 206 A CA 1.710 53.854 52.037 0.177 0.000 0.628 206 A CB -0.538 18.511 19.000 0.081 0.000 0.847 206 A HN 1.123 nan 8.150 nan 0.000 0.449 207 V N -4.521 115.497 119.914 0.174 0.000 3.477 207 V HA 0.599 4.725 4.120 0.010 0.000 0.297 207 V C 0.775 176.918 176.094 0.081 0.000 1.433 207 V CA 0.378 62.755 62.300 0.128 0.000 1.052 207 V CB -0.690 31.202 31.823 0.116 0.000 0.895 207 V HN 1.754 nan 8.190 nan 0.000 0.438 208 G N -0.409 108.444 108.800 0.089 0.000 2.619 208 G HA2 -0.141 3.825 3.960 0.010 0.000 0.686 208 G HA3 -0.141 3.825 3.960 0.010 0.000 0.686 208 G C -1.168 173.850 174.900 0.197 0.000 1.256 208 G CA -0.313 44.848 45.100 0.103 0.000 0.826 208 G HN 1.121 nan 8.290 nan 0.000 0.619 209 W N 2.660 123.960 121.300 -0.000 0.000 2.331 209 W HA 0.731 5.397 4.660 0.010 0.000 0.306 209 W C -0.033 176.481 176.519 -0.007 0.000 1.162 209 W CA -1.009 56.276 57.345 -0.099 0.000 1.232 209 W CB 0.374 29.783 29.460 -0.084 0.000 1.235 209 W HN 0.758 nan 8.180 nan 0.000 0.479 210 F N 4.379 123.912 119.950 -0.695 0.000 2.629 210 F HA 0.983 5.516 4.527 0.010 0.000 0.316 210 F C -0.095 175.162 175.800 -0.905 0.000 1.081 210 F CA -1.267 56.291 58.000 -0.737 0.000 0.954 210 F CB 0.936 39.654 39.000 -0.470 0.000 1.337 210 F HN 0.505 nan 8.300 nan 0.000 0.474 211 G N -0.195 108.284 108.800 -0.535 0.000 3.105 211 G HA2 0.452 4.418 3.960 0.010 0.000 0.277 211 G HA3 0.452 4.418 3.960 0.010 0.000 0.277 211 G C -1.397 173.495 174.900 -0.014 0.000 1.375 211 G CA -0.352 44.492 45.100 -0.427 0.000 0.962 211 G HN 0.809 nan 8.290 nan 0.000 0.541 212 D N -1.707 118.735 120.400 0.070 0.000 2.433 212 D HA 0.170 4.815 4.640 0.010 0.000 0.211 212 D C 0.360 176.796 176.300 0.227 0.000 1.114 212 D CA 0.056 54.204 54.000 0.247 0.000 0.837 212 D CB 0.556 41.439 40.800 0.137 0.000 0.984 212 D HN 0.178 nan 8.370 nan 0.000 0.505 213 T N 1.138 115.806 114.554 0.189 0.000 2.792 213 T HA 0.470 4.826 4.350 0.010 0.000 0.280 213 T C -0.868 173.931 174.700 0.164 0.000 0.990 213 T CA -0.627 61.588 62.100 0.191 0.000 0.960 213 T CB 1.902 70.935 68.868 0.276 0.000 0.939 213 T HN -0.021 nan 8.240 nan 0.000 0.439 214 L N 4.555 125.881 121.223 0.172 0.000 2.282 214 L HA 0.617 4.963 4.340 0.010 0.000 0.288 214 L C -1.115 175.841 176.870 0.143 0.000 1.033 214 L CA -0.493 54.420 54.840 0.121 0.000 0.807 214 L CB 0.671 42.747 42.059 0.028 0.000 1.209 214 L HN 0.575 nan 8.230 nan 0.000 0.423 215 L N 4.006 125.296 121.223 0.111 0.000 2.334 215 L HA 0.614 4.960 4.340 0.010 0.000 0.276 215 L C -0.387 176.558 176.870 0.126 0.000 1.014 215 L CA -0.587 54.339 54.840 0.143 0.000 0.815 215 L CB 1.976 44.118 42.059 0.138 0.000 1.268 215 L HN 0.502 nan 8.230 nan 0.000 0.428 216 T N 1.500 116.139 114.554 0.142 0.000 2.864 216 T HA 0.222 4.578 4.350 0.010 0.000 0.310 216 T C 0.005 174.762 174.700 0.095 0.000 1.040 216 T CA -0.470 61.696 62.100 0.110 0.000 0.977 216 T CB 0.436 69.377 68.868 0.122 0.000 0.976 216 T HN 0.608 nan 8.240 nan 0.000 0.459 217 N N 2.197 120.941 118.700 0.072 0.000 2.721 217 N HA -0.229 4.516 4.740 0.010 0.000 0.249 217 N C 1.218 176.801 175.510 0.121 0.000 1.072 217 N CA 1.738 54.833 53.050 0.075 0.000 0.710 217 N CB -1.345 37.166 38.487 0.041 0.000 0.993 217 N HN 1.263 nan 8.380 nan 0.000 0.547 218 G N -3.008 105.892 108.800 0.166 0.000 2.176 218 G HA2 -0.064 3.901 3.960 0.010 0.000 0.253 218 G HA3 -0.064 3.901 3.960 0.010 0.000 0.253 218 G C 0.169 175.260 174.900 0.318 0.000 0.979 218 G CA 0.712 45.968 45.100 0.260 0.000 0.641 218 G HN 1.201 nan 8.290 nan 0.000 0.530 219 A N -0.268 122.687 122.820 0.225 0.000 2.337 219 A HA 0.832 5.158 4.320 0.010 0.000 0.331 219 A C 0.116 177.834 177.584 0.224 0.000 1.137 219 A CA -0.703 51.461 52.037 0.211 0.000 0.807 219 A CB 0.945 20.025 19.000 0.133 0.000 1.250 219 A HN 0.671 nan 8.150 nan 0.000 0.468 220 I N 2.247 122.955 120.570 0.229 0.000 2.337 220 I HA 0.109 4.285 4.170 0.010 0.000 0.291 220 I C -0.116 176.158 176.117 0.260 0.000 1.046 220 I CA -0.095 61.347 61.300 0.236 0.000 1.324 220 I CB 0.206 38.336 38.000 0.217 0.000 1.409 220 I HN 0.670 nan 8.210 nan 0.000 0.494 221 Y N 7.592 127.954 120.300 0.104 0.000 2.980 221 Y HA -0.164 4.392 4.550 0.009 0.000 0.199 221 Y C -2.246 173.682 175.900 0.046 0.000 1.319 221 Y CA -0.993 57.150 58.100 0.071 0.000 0.877 221 Y CB -1.584 36.903 38.460 0.044 0.000 1.259 221 Y HN 0.419 nan 8.280 nan 0.000 0.437 222 P HA 0.193 nan 4.420 nan 0.000 0.277 222 P C -0.758 176.546 177.300 0.008 0.000 1.271 222 P CA -0.247 62.885 63.100 0.053 0.000 0.795 222 P CB 0.952 32.699 31.700 0.078 0.000 1.101 223 Q N -0.050 119.728 119.800 -0.037 0.000 2.306 223 Q HA 0.534 4.880 4.340 0.010 0.000 0.265 223 Q C -1.243 174.772 176.000 0.025 0.000 1.022 223 Q CA -0.740 55.037 55.803 -0.043 0.000 0.853 223 Q CB 1.557 30.233 28.738 -0.105 0.000 1.327 223 Q HN 0.498 nan 8.270 nan 0.000 0.449 224 H N 0.546 119.563 119.070 -0.088 0.000 2.744 224 H HA 0.579 5.140 4.556 0.009 0.000 0.339 224 H C -1.576 173.698 175.328 -0.090 0.000 1.004 224 H CA -0.227 55.770 56.048 -0.084 0.000 1.257 224 H CB 1.673 31.383 29.762 -0.087 0.000 1.552 224 H HN 0.875 nan 8.280 nan 0.000 0.522 225 A N 4.057 126.472 122.820 -0.675 0.000 2.354 225 A HA 0.684 5.010 4.320 0.010 0.000 0.281 225 A C -0.416 176.810 177.584 -0.595 0.000 1.174 225 A CA 0.163 51.912 52.037 -0.481 0.000 0.828 225 A CB -0.283 18.537 19.000 -0.301 0.000 1.099 225 A HN 0.846 nan 8.150 nan 0.000 0.516 226 A N 4.860 127.528 122.820 -0.253 0.000 2.371 226 A HA 0.860 5.186 4.320 0.010 0.000 0.311 226 A C -2.885 174.684 177.584 -0.024 0.000 1.068 226 A CA -1.857 50.138 52.037 -0.070 0.000 0.744 226 A CB 1.205 20.248 19.000 0.072 0.000 1.239 226 A HN 0.611 nan 8.150 nan 0.000 0.435 227 P HA 0.127 nan 4.420 nan 0.000 0.272 227 P C -0.354 176.952 177.300 0.011 0.000 1.230 227 P CA -0.411 62.692 63.100 0.005 0.000 0.788 227 P CB 0.491 32.201 31.700 0.017 0.000 0.949 228 R N 0.974 121.468 120.500 -0.009 0.000 2.458 228 R HA 0.374 4.720 4.340 0.010 0.000 0.303 228 R C 0.646 176.907 176.300 -0.065 0.000 1.013 228 R CA 1.206 57.285 56.100 -0.034 0.000 1.026 228 R CB -0.863 29.414 30.300 -0.039 0.000 0.948 228 R HN 0.851 nan 8.270 nan 0.000 0.417 229 G N 3.763 112.483 108.800 -0.133 0.000 2.236 229 G HA2 -0.158 3.807 3.960 0.010 0.000 0.231 229 G HA3 -0.158 3.807 3.960 0.010 0.000 0.231 229 G C -1.546 173.201 174.900 -0.255 0.000 1.334 229 G CA -0.558 44.391 45.100 -0.251 0.000 1.137 229 G HN 0.607 nan 8.290 nan 0.000 0.482 230 W N 0.156 121.470 121.300 0.024 0.000 2.315 230 W HA 0.635 5.295 4.660 0.001 0.000 0.316 230 W C 0.175 176.726 176.519 0.053 0.000 1.211 230 W CA -0.552 56.812 57.345 0.031 0.000 1.201 230 W CB 1.481 30.944 29.460 0.004 0.000 1.184 230 W HN 0.466 nan 8.180 nan 0.000 0.544 231 L N 4.772 126.221 121.223 0.376 0.000 2.313 231 L HA 0.482 4.828 4.340 0.010 0.000 0.283 231 L C -0.285 176.706 176.870 0.202 0.000 1.013 231 L CA -1.220 53.767 54.840 0.244 0.000 0.816 231 L CB 1.104 43.299 42.059 0.228 0.000 1.236 231 L HN 0.449 nan 8.230 nan 0.000 0.419 232 R N 5.857 126.428 120.500 0.119 0.000 2.229 232 R HA 0.608 4.954 4.340 0.010 0.000 0.328 232 R C -1.676 174.623 176.300 -0.002 0.000 1.009 232 R CA -0.543 55.593 56.100 0.061 0.000 0.864 232 R CB 0.606 30.937 30.300 0.052 0.000 1.085 232 R HN 0.785 nan 8.270 nan 0.000 0.453 233 L N 5.880 127.093 121.223 -0.017 0.000 2.298 233 L HA 0.505 4.851 4.340 0.010 0.000 0.284 233 L C 0.032 176.856 176.870 -0.077 0.000 1.013 233 L CA -0.834 53.955 54.840 -0.084 0.000 0.824 233 L CB 1.787 43.785 42.059 -0.101 0.000 1.221 233 L HN 0.558 nan 8.230 nan 0.000 0.418 234 R N 4.738 125.186 120.500 -0.087 0.000 2.296 234 R HA 0.434 4.779 4.340 0.010 0.000 0.327 234 R C -0.871 175.364 176.300 -0.109 0.000 1.137 234 R CA -0.404 55.666 56.100 -0.051 0.000 1.020 234 R CB 0.313 30.623 30.300 0.017 0.000 1.110 234 R HN 0.517 nan 8.270 nan 0.000 0.499 235 L N 4.276 125.420 121.223 -0.132 0.000 2.290 235 L HA 0.330 4.676 4.340 0.010 0.000 0.284 235 L C -0.371 176.412 176.870 -0.144 0.000 1.078 235 L CA -0.739 53.969 54.840 -0.220 0.000 0.815 235 L CB 0.738 42.577 42.059 -0.367 0.000 1.162 235 L HN 0.338 nan 8.230 nan 0.000 0.435 236 L N 4.357 125.477 121.223 -0.172 0.000 2.381 236 L HA 0.437 4.783 4.340 0.010 0.000 0.274 236 L C -0.373 176.382 176.870 -0.191 0.000 0.988 236 L CA -0.281 54.396 54.840 -0.272 0.000 0.824 236 L CB 1.539 43.337 42.059 -0.436 0.000 1.263 236 L HN 0.438 nan 8.230 nan 0.000 0.410 237 N N 3.269 121.860 118.700 -0.182 0.000 2.415 237 N HA 0.292 5.038 4.740 0.010 0.000 0.250 237 N C 0.619 175.931 175.510 -0.330 0.000 1.127 237 N CA 0.406 53.370 53.050 -0.143 0.000 0.945 237 N CB 1.269 39.713 38.487 -0.073 0.000 1.196 237 N HN 0.852 nan 8.380 nan 0.000 0.499 238 G N 2.275 110.904 108.800 -0.286 0.000 3.434 238 G HA2 0.079 4.045 3.960 0.010 0.000 0.258 238 G HA3 0.079 4.045 3.960 0.010 0.000 0.258 238 G C 0.364 175.223 174.900 -0.070 0.000 1.128 238 G CA -0.196 44.724 45.100 -0.300 0.000 0.792 238 G HN 0.568 nan 8.290 nan 0.000 0.539 239 C N 0.342 119.608 119.300 -0.057 0.000 2.604 239 C HA 0.199 4.665 4.460 0.010 0.000 0.396 239 C C 1.820 176.861 174.990 0.084 0.000 1.282 239 C CA -0.501 58.518 59.018 0.001 0.000 2.292 239 C CB 0.905 28.603 27.740 -0.070 0.000 2.633 239 C HN 0.463 nan 8.230 nan 0.000 0.620 240 N N 0.875 119.668 118.700 0.154 0.000 2.142 240 N HA -0.038 4.707 4.740 0.010 0.000 0.186 240 N C 1.241 176.839 175.510 0.148 0.000 1.023 240 N CA 1.809 54.977 53.050 0.197 0.000 0.852 240 N CB -0.050 38.642 38.487 0.342 0.000 0.998 240 N HN 0.841 nan 8.380 nan 0.000 0.424 241 A N -1.209 121.666 122.820 0.092 0.000 2.591 241 A HA 0.202 4.528 4.320 0.010 0.000 0.204 241 A C 0.565 178.111 177.584 -0.064 0.000 1.410 241 A CA -0.395 51.656 52.037 0.023 0.000 1.065 241 A CB 0.342 19.373 19.000 0.052 0.000 1.362 241 A HN 0.102 nan 8.150 nan 0.000 0.566 242 R N 1.917 122.349 120.500 -0.114 0.000 2.221 242 R HA 0.440 4.786 4.340 0.010 0.000 0.327 242 R C -0.127 176.056 176.300 -0.195 0.000 1.033 242 R CA 0.489 56.452 56.100 -0.228 0.000 0.887 242 R CB 0.622 30.715 30.300 -0.345 0.000 1.057 242 R HN 0.384 nan 8.270 nan 0.000 0.455 243 S N 4.579 120.164 115.700 -0.192 0.000 2.592 243 S HA 0.394 4.870 4.470 0.010 0.000 0.271 243 S C 0.146 174.606 174.600 -0.233 0.000 1.326 243 S CA -0.703 57.401 58.200 -0.160 0.000 1.024 243 S CB 1.072 64.204 63.200 -0.114 0.000 0.921 243 S HN 0.530 nan 8.310 nan 0.000 0.527 244 L N 1.021 122.099 121.223 -0.242 0.000 2.283 244 L HA 0.659 5.005 4.340 0.010 0.000 0.259 244 L C -0.486 176.168 176.870 -0.360 0.000 1.027 244 L CA -0.965 53.639 54.840 -0.393 0.000 0.828 244 L CB 1.720 43.408 42.059 -0.617 0.000 1.380 244 L HN 0.711 nan 8.230 nan 0.000 0.425 245 N N 0.564 118.991 118.700 -0.456 0.000 2.701 245 N HA 0.319 5.065 4.740 0.010 0.000 0.258 245 N C -1.505 173.834 175.510 -0.285 0.000 1.262 245 N CA -0.314 52.565 53.050 -0.286 0.000 0.780 245 N CB 0.552 38.944 38.487 -0.159 0.000 1.380 245 N HN 0.258 nan 8.380 nan 0.000 0.548 246 F N 1.722 121.645 119.950 -0.045 0.000 2.418 246 F HA 0.706 5.239 4.527 0.010 0.000 0.341 246 F C 1.205 176.980 175.800 -0.041 0.000 1.120 246 F CA 0.080 58.062 58.000 -0.031 0.000 1.232 246 F CB 1.186 40.169 39.000 -0.028 0.000 1.175 246 F HN 0.448 nan 8.300 nan 0.000 0.569 247 A N 0.677 123.610 122.820 0.188 0.000 2.557 247 A HA 0.751 5.077 4.320 0.010 0.000 0.292 247 A C -0.734 176.929 177.584 0.133 0.000 1.139 247 A CA -0.542 51.555 52.037 0.099 0.000 0.665 247 A CB 1.100 20.123 19.000 0.038 0.000 1.285 247 A HN 0.699 nan 8.150 nan 0.000 0.433 248 T N -1.773 112.840 114.554 0.099 0.000 2.888 248 T HA 0.533 4.889 4.350 0.010 0.000 0.284 248 T C 1.113 175.881 174.700 0.113 0.000 1.017 248 T CA 0.290 62.484 62.100 0.156 0.000 1.022 248 T CB 1.389 70.320 68.868 0.106 0.000 1.013 248 T HN 1.671 nan 8.240 nan 0.000 0.465 249 S N 0.806 116.605 115.700 0.165 0.000 2.419 249 S HA -0.127 4.348 4.470 0.010 0.000 0.233 249 S C 1.014 175.657 174.600 0.072 0.000 1.016 249 S CA 1.120 59.386 58.200 0.110 0.000 0.974 249 S CB -0.642 62.638 63.200 0.133 0.000 0.786 249 S HN 0.915 nan 8.310 nan 0.000 0.492 250 D N 0.665 121.101 120.400 0.059 0.000 2.501 250 D HA 0.153 4.798 4.640 0.010 0.000 0.226 250 D C -0.046 176.234 176.300 -0.033 0.000 1.198 250 D CA -0.427 53.577 54.000 0.008 0.000 0.830 250 D CB -1.126 39.676 40.800 0.002 0.000 1.014 250 D HN 0.332 nan 8.370 nan 0.000 0.496 251 N N 0.957 119.639 118.700 -0.030 0.000 2.741 251 N HA -0.228 4.518 4.740 0.010 0.000 0.251 251 N C -0.244 175.219 175.510 -0.077 0.000 1.112 251 N CA 0.782 53.805 53.050 -0.045 0.000 0.750 251 N CB -1.552 36.914 38.487 -0.036 0.000 1.119 251 N HN 0.647 nan 8.380 nan 0.000 0.561 252 R N 0.764 121.190 120.500 -0.123 0.000 2.643 252 R HA 0.350 4.696 4.340 0.010 0.000 0.270 252 R C -2.368 173.861 176.300 -0.119 0.000 1.061 252 R CA -0.872 55.143 56.100 -0.142 0.000 1.107 252 R CB 0.109 30.256 30.300 -0.254 0.000 0.999 252 R HN -0.055 nan 8.270 nan 0.000 0.460 253 P HA 0.114 nan 4.420 nan 0.000 0.274 253 P C -0.716 176.473 177.300 -0.185 0.000 1.237 253 P CA -0.346 62.630 63.100 -0.207 0.000 0.793 253 P CB 0.788 32.276 31.700 -0.353 0.000 0.977 254 L N 1.823 122.901 121.223 -0.243 0.000 2.307 254 L HA 0.381 4.727 4.340 0.010 0.000 0.284 254 L C -0.273 176.418 176.870 -0.297 0.000 1.023 254 L CA -0.863 53.888 54.840 -0.149 0.000 0.810 254 L CB 0.723 42.721 42.059 -0.101 0.000 1.231 254 L HN 0.329 nan 8.230 nan 0.000 0.423 255 Y N 2.262 122.527 120.300 -0.057 0.000 2.434 255 Y HA 0.303 4.862 4.550 0.015 0.000 0.341 255 Y C 0.183 176.021 175.900 -0.103 0.000 0.965 255 Y CA -0.759 57.278 58.100 -0.105 0.000 1.205 255 Y CB 1.322 39.670 38.460 -0.186 0.000 1.121 255 Y HN 0.204 nan 8.280 nan 0.000 0.507 256 V N 5.960 125.875 119.914 0.002 0.000 2.521 256 V HA 0.001 4.127 4.120 0.010 0.000 0.286 256 V C 1.084 177.221 176.094 0.073 0.000 1.034 256 V CA 0.247 62.560 62.300 0.021 0.000 1.045 256 V CB 0.383 32.192 31.823 -0.023 0.000 0.974 256 V HN 0.871 nan 8.190 nan 0.000 0.480 257 I N 1.654 122.272 120.570 0.080 0.000 4.288 257 I HA 0.767 4.943 4.170 0.010 0.000 0.331 257 I C 0.641 176.819 176.117 0.101 0.000 1.322 257 I CA 0.150 61.487 61.300 0.063 0.000 1.149 257 I CB 0.526 38.529 38.000 0.007 0.000 1.112 257 I HN 0.541 nan 8.210 nan 0.000 0.403 258 A N 0.854 123.765 122.820 0.152 0.000 2.604 258 A HA 0.780 5.106 4.320 0.010 0.000 0.295 258 A C -0.352 177.354 177.584 0.204 0.000 1.067 258 A CA 0.031 52.159 52.037 0.153 0.000 0.683 258 A CB 1.224 20.284 19.000 0.100 0.000 1.281 258 A HN 0.316 nan 8.150 nan 0.000 0.407 259 S N -0.127 115.633 115.700 0.100 0.000 2.795 259 S HA 0.530 5.006 4.470 0.010 0.000 0.308 259 S C 0.216 174.710 174.600 -0.177 0.000 1.098 259 S CA -0.013 58.095 58.200 -0.152 0.000 0.934 259 S CB 0.442 63.600 63.200 -0.071 0.000 1.300 259 S HN 0.550 nan 8.310 nan 0.000 0.566 260 D N 1.306 121.548 120.400 -0.264 0.000 2.157 260 D HA -0.087 4.559 4.640 0.010 0.000 0.191 260 D C 1.698 177.986 176.300 -0.019 0.000 1.004 260 D CA 2.023 55.943 54.000 -0.133 0.000 0.854 260 D CB -0.909 39.828 40.800 -0.105 0.000 0.936 260 D HN 0.764 nan 8.370 nan 0.000 0.446 261 G N -0.997 107.819 108.800 0.028 0.000 3.088 261 G HA2 0.442 4.408 3.960 0.010 0.000 0.217 261 G HA3 0.442 4.408 3.960 0.010 0.000 0.217 261 G C 0.694 175.632 174.900 0.063 0.000 1.159 261 G CA 0.510 45.645 45.100 0.058 0.000 0.760 261 G HN 0.659 nan 8.290 nan 0.000 0.550 262 G N -0.573 108.285 108.800 0.096 0.000 2.293 262 G HA2 -0.002 3.964 3.960 0.010 0.000 0.282 262 G HA3 -0.002 3.964 3.960 0.010 0.000 0.282 262 G C -0.591 174.399 174.900 0.149 0.000 1.299 262 G CA -0.965 44.193 45.100 0.096 0.000 1.018 262 G HN 0.379 nan 8.290 nan 0.000 0.478 263 L N 0.771 122.075 121.223 0.135 0.000 2.506 263 L HA 0.305 4.651 4.340 0.010 0.000 0.281 263 L C 1.119 178.085 176.870 0.159 0.000 1.228 263 L CA -0.234 54.682 54.840 0.126 0.000 0.850 263 L CB 0.137 42.252 42.059 0.094 0.000 1.110 263 L HN 0.427 nan 8.230 nan 0.000 0.496 264 L N 4.215 125.511 121.223 0.122 0.000 2.466 264 L HA 0.174 4.520 4.340 0.010 0.000 0.257 264 L C -1.163 175.752 176.870 0.074 0.000 1.189 264 L CA -1.514 53.384 54.840 0.097 0.000 0.813 264 L CB 0.347 42.465 42.059 0.099 0.000 1.118 264 L HN 0.471 nan 8.230 nan 0.000 0.471 265 P HA -0.072 nan 4.420 nan 0.000 0.217 265 P C -0.248 177.071 177.300 0.033 0.000 1.151 265 P CA 1.316 64.441 63.100 0.042 0.000 0.828 265 P CB 0.386 32.100 31.700 0.024 0.000 0.788 266 E N -1.158 119.061 120.200 0.032 0.000 2.383 266 E HA 0.412 4.767 4.350 0.010 0.000 0.275 266 E C -2.861 173.759 176.600 0.034 0.000 0.918 266 E CA -2.751 53.663 56.400 0.024 0.000 0.764 266 E CB 1.539 31.252 29.700 0.022 0.000 1.252 266 E HN -0.107 nan 8.360 nan 0.000 0.449 267 P HA 0.041 nan 4.420 nan 0.000 0.268 267 P C -0.944 176.403 177.300 0.078 0.000 1.205 267 P CA -0.147 62.980 63.100 0.045 0.000 0.771 267 P CB 0.511 32.217 31.700 0.010 0.000 0.858 268 V N 3.803 123.763 119.914 0.076 0.000 2.378 268 V HA 0.257 4.383 4.120 0.010 0.000 0.288 268 V C 0.375 176.449 176.094 -0.033 0.000 1.016 268 V CA -0.719 61.607 62.300 0.043 0.000 0.840 268 V CB 1.278 33.139 31.823 0.062 0.000 0.994 268 V HN 0.441 nan 8.190 nan 0.000 0.431 269 K N 4.586 124.944 120.400 -0.070 0.000 2.339 269 K HA 0.583 4.909 4.320 0.010 0.000 0.286 269 K C -0.615 175.827 176.600 -0.264 0.000 1.050 269 K CA -0.180 55.930 56.287 -0.295 0.000 0.956 269 K CB 1.259 33.593 32.500 -0.276 0.000 0.990 269 K HN 0.664 nan 8.250 nan 0.000 0.475 270 V N 0.355 120.073 119.914 -0.327 0.000 3.040 270 V HA 0.397 4.523 4.120 0.010 0.000 0.312 270 V C 0.064 176.019 176.094 -0.232 0.000 1.115 270 V CA -0.694 61.446 62.300 -0.267 0.000 0.998 270 V CB 1.991 33.606 31.823 -0.346 0.000 1.042 270 V HN 0.727 nan 8.190 nan 0.000 0.433 271 S N 1.044 116.644 115.700 -0.166 0.000 2.511 271 S HA 0.246 4.722 4.470 0.010 0.000 0.214 271 S C 0.275 174.816 174.600 -0.097 0.000 0.997 271 S CA 0.498 58.623 58.200 -0.125 0.000 0.908 271 S CB -0.293 62.852 63.200 -0.092 0.000 0.803 271 S HN 0.994 nan 8.310 nan 0.000 0.504 272 E N 0.313 120.444 120.200 -0.115 0.000 2.392 272 E HA 0.576 4.931 4.350 0.010 0.000 0.279 272 E C -1.674 174.843 176.600 -0.140 0.000 0.964 272 E CA -0.983 55.364 56.400 -0.088 0.000 0.777 272 E CB 1.394 31.056 29.700 -0.063 0.000 1.249 272 E HN 0.022 nan 8.360 nan 0.000 0.449 273 L N 2.300 123.466 121.223 -0.094 0.000 2.529 273 L HA 0.453 4.799 4.340 0.010 0.000 0.258 273 L C -2.918 173.928 176.870 -0.040 0.000 1.032 273 L CA -1.647 53.102 54.840 -0.152 0.000 0.899 273 L CB 1.515 43.459 42.059 -0.192 0.000 1.174 273 L HN 0.381 nan 8.230 nan 0.000 0.458 274 P HA 0.216 nan 4.420 nan 0.000 0.267 274 P C -1.158 176.206 177.300 0.107 0.000 1.205 274 P CA 0.114 63.217 63.100 0.005 0.000 0.765 274 P CB 0.992 32.709 31.700 0.027 0.000 0.828 275 V N 5.020 125.002 119.914 0.114 0.000 2.524 275 V HA 0.282 4.408 4.120 0.010 0.000 0.297 275 V C 0.279 176.434 176.094 0.102 0.000 1.035 275 V CA -0.617 61.829 62.300 0.243 0.000 0.867 275 V CB 1.427 33.480 31.823 0.382 0.000 1.004 275 V HN 0.383 nan 8.190 nan 0.000 0.426 276 L N 3.610 124.905 121.223 0.120 0.000 2.456 276 L HA 0.489 4.835 4.340 0.010 0.000 0.257 276 L C 0.292 177.167 176.870 0.008 0.000 1.162 276 L CA -0.765 54.111 54.840 0.061 0.000 0.808 276 L CB 0.682 42.804 42.059 0.105 0.000 1.136 276 L HN 0.504 nan 8.230 nan 0.000 0.466 277 M N 1.441 121.046 119.600 0.008 0.000 2.284 277 M HA 0.159 4.645 4.480 0.010 0.000 0.351 277 M C 1.009 177.212 176.300 -0.162 0.000 1.443 277 M CA 1.192 56.480 55.300 -0.021 0.000 1.031 277 M CB -0.210 32.452 32.600 0.104 0.000 1.893 277 M HN 0.813 nan 8.290 nan 0.000 0.456 278 G N 1.395 110.002 108.800 -0.320 0.000 2.217 278 G HA2 -0.203 3.763 3.960 0.010 0.000 0.246 278 G HA3 -0.203 3.763 3.960 0.010 0.000 0.246 278 G C 0.097 174.736 174.900 -0.435 0.000 0.990 278 G CA -0.145 44.663 45.100 -0.488 0.000 0.627 278 G HN 0.632 nan 8.290 nan 0.000 0.522 279 E N 0.280 120.318 120.200 -0.271 0.000 2.373 279 E HA 0.590 4.946 4.350 0.010 0.000 0.263 279 E C 0.301 176.731 176.600 -0.283 0.000 1.073 279 E CA -0.231 56.038 56.400 -0.220 0.000 0.894 279 E CB 0.536 30.182 29.700 -0.091 0.000 1.008 279 E HN 0.273 nan 8.360 nan 0.000 0.420 280 R N 1.288 121.588 120.500 -0.332 0.000 2.740 280 R HA 0.548 4.894 4.340 0.010 0.000 0.282 280 R C -1.281 174.768 176.300 -0.418 0.000 0.969 280 R CA -0.445 55.495 56.100 -0.268 0.000 0.918 280 R CB 1.024 31.209 30.300 -0.191 0.000 1.175 280 R HN 0.335 nan 8.270 nan 0.000 0.464 281 F N -0.057 119.879 119.950 -0.024 0.000 2.588 281 F HA 0.397 4.929 4.527 0.009 0.000 0.310 281 F C -0.142 175.638 175.800 -0.033 0.000 1.082 281 F CA -0.775 57.227 58.000 0.004 0.000 0.929 281 F CB 2.363 41.382 39.000 0.033 0.000 1.254 281 F HN 0.316 nan 8.300 nan 0.000 0.455 282 E N 2.295 122.609 120.200 0.190 0.000 2.151 282 E HA 0.607 4.963 4.350 0.010 0.000 0.275 282 E C -1.135 175.516 176.600 0.086 0.000 0.936 282 E CA -0.912 55.545 56.400 0.095 0.000 0.777 282 E CB 2.408 32.151 29.700 0.072 0.000 1.108 282 E HN 0.420 nan 8.360 nan 0.000 0.401 283 V N 0.441 120.377 119.914 0.036 0.000 2.914 283 V HA 0.593 4.719 4.120 0.010 0.000 0.314 283 V C -1.007 175.112 176.094 0.042 0.000 1.084 283 V CA -1.118 61.200 62.300 0.029 0.000 0.963 283 V CB 1.491 33.313 31.823 -0.001 0.000 1.025 283 V HN 0.398 nan 8.190 nan 0.000 0.432 284 L N 3.295 124.550 121.223 0.052 0.000 2.325 284 L HA 0.840 5.186 4.340 0.010 0.000 0.278 284 L C -0.145 176.910 176.870 0.309 0.000 1.023 284 L CA -0.165 54.726 54.840 0.087 0.000 0.811 284 L CB 1.644 43.557 42.059 -0.243 0.000 1.249 284 L HN 0.787 nan 8.230 nan 0.000 0.431 285 V N 2.922 123.110 119.914 0.457 0.000 2.841 285 V HA 0.483 4.609 4.120 0.010 0.000 0.310 285 V C -0.623 175.766 176.094 0.492 0.000 1.090 285 V CA -0.579 62.004 62.300 0.472 0.000 0.930 285 V CB 2.149 34.159 31.823 0.312 0.000 1.014 285 V HN 0.875 nan 8.190 nan 0.000 0.425 286 E N 3.679 124.032 120.200 0.256 0.000 2.313 286 E HA 0.563 4.919 4.350 0.010 0.000 0.276 286 E C -1.446 175.123 176.600 -0.051 0.000 1.031 286 E CA -0.431 55.883 56.400 -0.143 0.000 0.857 286 E CB 1.706 31.180 29.700 -0.377 0.000 1.040 286 E HN 0.582 nan 8.360 nan 0.000 0.408 287 V N 5.344 125.238 119.914 -0.033 0.000 2.448 287 V HA 0.365 4.491 4.120 0.010 0.000 0.295 287 V C -0.307 175.780 176.094 -0.012 0.000 1.025 287 V CA -0.894 61.463 62.300 0.094 0.000 0.859 287 V CB 1.581 33.488 31.823 0.140 0.000 0.988 287 V HN 0.681 nan 8.190 nan 0.000 0.431 288 N N 2.158 120.872 118.700 0.022 0.000 2.238 288 N HA 0.373 5.118 4.740 0.010 0.000 0.302 288 N C -1.226 174.290 175.510 0.011 0.000 1.072 288 N CA -0.759 52.279 53.050 -0.019 0.000 0.792 288 N CB 2.237 40.696 38.487 -0.046 0.000 1.425 288 N HN 0.576 nan 8.380 nan 0.000 0.478 289 D N 1.186 121.581 120.400 -0.009 0.000 2.506 289 D HA 0.035 4.681 4.640 0.010 0.000 0.234 289 D C 0.708 177.011 176.300 0.006 0.000 1.143 289 D CA 0.867 54.865 54.000 -0.003 0.000 0.871 289 D CB 0.173 40.965 40.800 -0.014 0.000 1.190 289 D HN 0.415 nan 8.370 nan 0.000 0.459 290 N N 0.742 119.447 118.700 0.009 0.000 2.828 290 N HA -0.258 4.488 4.740 0.010 0.000 0.248 290 N C -0.170 175.356 175.510 0.026 0.000 1.044 290 N CA 0.856 53.912 53.050 0.010 0.000 0.851 290 N CB -0.879 37.609 38.487 0.002 0.000 1.136 290 N HN 0.477 nan 8.380 nan 0.000 0.572 291 K N 0.838 121.269 120.400 0.052 0.000 2.624 291 K HA 0.288 4.614 4.320 0.010 0.000 0.200 291 K C -2.697 174.006 176.600 0.172 0.000 1.036 291 K CA -1.434 54.905 56.287 0.087 0.000 1.029 291 K CB 1.281 33.823 32.500 0.070 0.000 1.317 291 K HN -0.166 nan 8.250 nan 0.000 0.555 292 P HA 0.097 nan 4.420 nan 0.000 0.269 292 P C -0.911 176.520 177.300 0.218 0.000 1.215 292 P CA -0.005 63.151 63.100 0.094 0.000 0.780 292 P CB 0.258 31.964 31.700 0.011 0.000 0.898 293 F N -1.407 118.564 119.950 0.035 0.000 2.645 293 F HA 0.608 5.142 4.527 0.011 0.000 0.310 293 F C -1.090 174.755 175.800 0.076 0.000 1.102 293 F CA -1.360 56.668 58.000 0.047 0.000 0.952 293 F CB 0.839 39.863 39.000 0.039 0.000 1.326 293 F HN -0.012 nan 8.300 nan 0.000 0.456 294 D N 1.994 122.477 120.400 0.138 0.000 2.175 294 D HA 0.367 5.013 4.640 0.010 0.000 0.248 294 D C -0.766 175.653 176.300 0.198 0.000 1.047 294 D CA -0.212 53.846 54.000 0.096 0.000 0.883 294 D CB 2.147 43.026 40.800 0.132 0.000 1.180 294 D HN 0.671 nan 8.370 nan 0.000 0.438 295 L N 3.076 124.377 121.223 0.129 0.000 2.367 295 L HA 0.301 4.647 4.340 0.010 0.000 0.275 295 L C -0.430 176.541 176.870 0.168 0.000 1.129 295 L CA -0.008 54.942 54.840 0.184 0.000 0.839 295 L CB 0.583 42.723 42.059 0.135 0.000 1.133 295 L HN 0.243 nan 8.230 nan 0.000 0.453 296 V N 1.603 121.628 119.914 0.184 0.000 3.126 296 V HA 0.798 4.923 4.120 0.010 0.000 0.314 296 V C -0.446 175.724 176.094 0.127 0.000 1.138 296 V CA -0.393 61.983 62.300 0.127 0.000 1.034 296 V CB 1.834 33.697 31.823 0.066 0.000 1.075 296 V HN 0.857 nan 8.190 nan 0.000 0.442 297 T N 2.318 116.899 114.554 0.045 0.000 2.824 297 T HA 0.667 5.023 4.350 0.010 0.000 0.282 297 T C -0.690 173.988 174.700 -0.036 0.000 0.993 297 T CA -0.537 61.506 62.100 -0.094 0.000 0.967 297 T CB 0.737 69.467 68.868 -0.231 0.000 0.960 297 T HN 0.765 nan 8.240 nan 0.000 0.441 298 L N 5.763 126.942 121.223 -0.075 0.000 2.357 298 L HA 0.471 4.817 4.340 0.010 0.000 0.273 298 L C -2.020 174.817 176.870 -0.056 0.000 1.080 298 L CA -2.459 52.353 54.840 -0.046 0.000 0.803 298 L CB 0.982 43.011 42.059 -0.049 0.000 1.174 298 L HN 0.485 nan 8.230 nan 0.000 0.443 299 P HA 0.013 nan 4.420 nan 0.000 0.266 299 P C -0.729 176.526 177.300 -0.076 0.000 1.195 299 P CA -0.134 62.941 63.100 -0.041 0.000 0.768 299 P CB 0.653 32.335 31.700 -0.029 0.000 0.838 300 V N 0.058 119.908 119.914 -0.107 0.000 2.850 300 V HA 0.526 4.652 4.120 0.010 0.000 0.315 300 V C 0.064 176.091 176.094 -0.112 0.000 1.064 300 V CA -0.569 61.661 62.300 -0.116 0.000 0.979 300 V CB 1.981 33.715 31.823 -0.149 0.000 1.039 300 V HN 0.327 nan 8.190 nan 0.000 0.452 301 S N 3.457 119.102 115.700 -0.092 0.000 3.729 301 S HA 0.384 4.860 4.470 0.010 0.000 0.235 301 S C -0.232 174.310 174.600 -0.096 0.000 1.367 301 S CA -0.167 57.983 58.200 -0.084 0.000 0.907 301 S CB -0.774 62.392 63.200 -0.058 0.000 1.471 301 S HN 0.842 nan 8.310 nan 0.000 0.476 302 Q N 2.268 121.988 119.800 -0.132 0.000 2.289 302 Q HA 0.393 4.739 4.340 0.010 0.000 0.270 302 Q C -0.823 175.063 176.000 -0.190 0.000 1.038 302 Q CA -0.694 55.018 55.803 -0.150 0.000 0.812 302 Q CB 1.480 30.113 28.738 -0.174 0.000 1.300 302 Q HN 0.528 nan 8.270 nan 0.000 0.427 303 M N 3.067 122.574 119.600 -0.156 0.000 2.336 303 M HA -0.015 4.471 4.480 0.010 0.000 0.371 303 M C 0.977 177.104 176.300 -0.290 0.000 1.542 303 M CA 2.583 57.787 55.300 -0.160 0.000 0.959 303 M CB -0.161 32.387 32.600 -0.087 0.000 2.033 303 M HN 1.054 nan 8.290 nan 0.000 0.472 304 G N 4.092 112.683 108.800 -0.349 0.000 2.205 304 G HA2 -0.244 3.722 3.960 0.010 0.000 0.261 304 G HA3 -0.244 3.722 3.960 0.010 0.000 0.261 304 G C 0.426 174.739 174.900 -0.978 0.000 0.980 304 G CA 0.373 45.094 45.100 -0.632 0.000 0.632 304 G HN 0.624 nan 8.290 nan 0.000 0.533 305 M N 0.324 119.518 119.600 -0.676 0.000 2.495 305 M HA 0.510 4.996 4.480 0.010 0.000 0.237 305 M C 1.850 177.918 176.300 -0.387 0.000 1.131 305 M CA 0.760 55.673 55.300 -0.645 0.000 1.032 305 M CB 0.028 32.330 32.600 -0.497 0.000 1.513 305 M HN 0.781 nan 8.290 nan 0.000 0.488 306 A N 0.586 123.235 122.820 -0.285 0.000 2.713 306 A HA 0.402 4.728 4.320 0.010 0.000 0.296 306 A C 0.237 177.764 177.584 -0.095 0.000 1.255 306 A CA -0.365 51.594 52.037 -0.130 0.000 0.955 306 A CB -0.049 18.885 19.000 -0.110 0.000 1.149 306 A HN 0.139 nan 8.150 nan 0.000 0.538 307 I N 1.338 121.827 120.570 -0.135 0.000 2.441 307 I HA 0.307 4.483 4.170 0.010 0.000 0.287 307 I C 1.154 177.290 176.117 0.032 0.000 1.049 307 I CA -1.034 60.217 61.300 -0.083 0.000 1.381 307 I CB 0.115 37.999 38.000 -0.193 0.000 1.409 307 I HN 0.356 nan 8.210 nan 0.000 0.523 308 A N 9.480 132.309 122.820 0.016 0.000 2.587 308 A HA 0.207 4.533 4.320 0.010 0.000 0.235 308 A C -1.418 176.151 177.584 -0.026 0.000 1.044 308 A CA -0.361 51.671 52.037 -0.009 0.000 0.754 308 A CB -0.620 18.376 19.000 -0.007 0.000 0.968 308 A HN 0.708 nan 8.150 nan 0.000 0.509 309 P HA 0.181 nan 4.420 nan 0.000 0.258 309 P C 0.058 177.202 177.300 -0.260 0.000 1.416 309 P CA 0.182 63.164 63.100 -0.196 0.000 0.927 309 P CB -0.019 31.541 31.700 -0.233 0.000 1.444 310 F N 1.601 121.548 119.950 -0.005 0.000 2.811 310 F HA -0.009 4.524 4.527 0.009 0.000 0.301 310 F C 1.832 177.586 175.800 -0.077 0.000 1.151 310 F CA 0.462 58.428 58.000 -0.058 0.000 1.412 310 F CB -0.462 38.444 39.000 -0.156 0.000 1.113 310 F HN 0.018 nan 8.300 nan 0.000 0.579 311 D N -0.135 120.289 120.400 0.040 0.000 2.363 311 D HA -0.064 4.582 4.640 0.010 0.000 0.220 311 D C 0.256 176.551 176.300 -0.009 0.000 0.994 311 D CA 0.540 54.541 54.000 0.002 0.000 0.890 311 D CB 0.004 40.796 40.800 -0.014 0.000 0.906 311 D HN 0.224 nan 8.370 nan 0.000 0.530 312 K N 0.005 120.398 120.400 -0.012 0.000 2.395 312 K HA 0.530 4.855 4.320 0.010 0.000 0.245 312 K C -2.842 173.753 176.600 -0.008 0.000 1.017 312 K CA -2.233 54.040 56.287 -0.022 0.000 0.852 312 K CB 1.477 33.949 32.500 -0.046 0.000 1.311 312 K HN -0.251 nan 8.250 nan 0.000 0.452 313 P HA -0.060 nan 4.420 nan 0.000 0.264 313 P C -1.310 175.985 177.300 -0.008 0.000 1.183 313 P CA 0.323 63.422 63.100 -0.001 0.000 0.763 313 P CB 0.235 31.927 31.700 -0.014 0.000 0.807 314 H N 3.484 122.503 119.070 -0.085 0.000 2.547 314 H HA 0.457 5.018 4.556 0.009 0.000 0.342 314 H C -2.497 172.737 175.328 -0.157 0.000 1.048 314 H CA -2.503 53.455 56.048 -0.149 0.000 1.204 314 H CB 1.274 30.943 29.762 -0.154 0.000 1.493 314 H HN 0.243 nan 8.280 nan 0.000 0.511 315 P HA -0.025 nan 4.420 nan 0.000 0.271 315 P C -0.101 177.134 177.300 -0.109 0.000 1.218 315 P CA -0.139 62.766 63.100 -0.326 0.000 0.780 315 P CB 1.736 32.852 31.700 -0.972 0.000 0.901 316 V N 1.740 121.655 119.914 0.002 0.000 2.911 316 V HA 0.255 4.381 4.120 0.010 0.000 0.237 316 V C 0.774 176.968 176.094 0.167 0.000 1.156 316 V CA 1.146 63.525 62.300 0.130 0.000 1.180 316 V CB -0.350 31.608 31.823 0.226 0.000 0.932 316 V HN 0.638 nan 8.190 nan 0.000 0.483 317 M N -0.453 119.255 119.600 0.181 0.000 2.562 317 M HA 0.633 5.119 4.480 0.010 0.000 0.281 317 M C -1.109 175.316 176.300 0.207 0.000 1.195 317 M CA -0.770 54.681 55.300 0.250 0.000 0.888 317 M CB 2.187 34.862 32.600 0.126 0.000 1.731 317 M HN -0.022 nan 8.290 nan 0.000 0.493 318 R N 2.028 122.633 120.500 0.175 0.000 2.254 318 R HA 0.724 5.070 4.340 0.010 0.000 0.318 318 R C -1.903 174.315 176.300 -0.137 0.000 1.031 318 R CA -0.089 56.014 56.100 0.006 0.000 0.905 318 R CB 0.719 30.987 30.300 -0.054 0.000 1.050 318 R HN 0.786 nan 8.270 nan 0.000 0.456 319 I N 3.882 124.237 120.570 -0.358 0.000 2.304 319 I HA 0.196 4.371 4.170 0.010 0.000 0.291 319 I C -0.227 175.706 176.117 -0.308 0.000 1.018 319 I CA -0.224 60.827 61.300 -0.414 0.000 1.260 319 I CB 1.549 39.063 38.000 -0.811 0.000 1.390 319 I HN 0.527 nan 8.210 nan 0.000 0.475 320 Q N 9.114 128.804 119.800 -0.183 0.000 2.398 320 Q HA 0.449 4.795 4.340 0.010 0.000 0.251 320 Q C -2.533 173.412 176.000 -0.092 0.000 0.999 320 Q CA -2.243 53.486 55.803 -0.123 0.000 0.874 320 Q CB 1.125 29.788 28.738 -0.124 0.000 1.215 320 Q HN 0.228 nan 8.270 nan 0.000 0.470 321 P HA 0.124 nan 4.420 nan 0.000 0.271 321 P C -0.782 176.499 177.300 -0.032 0.000 1.216 321 P CA -0.102 62.992 63.100 -0.010 0.000 0.771 321 P CB 0.633 32.353 31.700 0.033 0.000 0.864 322 I N 1.991 122.540 120.570 -0.036 0.000 2.404 322 I HA 0.299 4.475 4.170 0.010 0.000 0.293 322 I C 0.739 176.842 176.117 -0.024 0.000 0.992 322 I CA -1.351 59.926 61.300 -0.038 0.000 1.149 322 I CB 1.138 39.107 38.000 -0.051 0.000 1.315 322 I HN 0.329 nan 8.210 nan 0.000 0.446 323 A N 8.236 131.043 122.820 -0.022 0.000 3.074 323 A HA 0.534 4.860 4.320 0.010 0.000 0.251 323 A C 0.163 177.737 177.584 -0.016 0.000 1.695 323 A CA 0.064 52.090 52.037 -0.018 0.000 1.343 323 A CB -1.000 17.990 19.000 -0.017 0.000 1.078 323 A HN 0.591 nan 8.150 nan 0.000 0.644 324 I N -0.439 120.122 120.570 -0.015 0.000 2.647 324 I HA 0.272 4.448 4.170 0.010 0.000 0.295 324 I C 0.372 176.484 176.117 -0.008 0.000 1.078 324 I CA -0.726 60.569 61.300 -0.010 0.000 1.048 324 I CB 2.276 40.272 38.000 -0.007 0.000 1.239 324 I HN 0.173 nan 8.210 nan 0.000 0.421 325 S N 4.053 119.749 115.700 -0.005 0.000 2.510 325 S HA 0.579 5.055 4.470 0.010 0.000 0.279 325 S C 0.075 174.681 174.600 0.009 0.000 1.284 325 S CA -0.544 57.653 58.200 -0.005 0.000 1.059 325 S CB 0.467 63.664 63.200 -0.005 0.000 0.901 325 S HN 0.686 nan 8.310 nan 0.000 0.491 326 A N 3.945 126.772 122.820 0.012 0.000 2.354 326 A HA 0.479 4.805 4.320 0.010 0.000 0.269 326 A C 1.206 178.822 177.584 0.054 0.000 1.109 326 A CA -0.017 52.045 52.037 0.041 0.000 0.800 326 A CB 0.499 19.533 19.000 0.058 0.000 1.045 326 A HN 1.203 nan 8.150 nan 0.000 0.489 327 S N 2.367 118.108 115.700 0.068 0.000 2.528 327 S HA 0.154 4.630 4.470 0.010 0.000 0.219 327 S C 1.049 175.710 174.600 0.102 0.000 0.985 327 S CA 0.634 58.877 58.200 0.071 0.000 0.914 327 S CB -0.584 62.651 63.200 0.060 0.000 0.776 327 S HN 1.288 nan 8.310 nan 0.000 0.526 328 G N 0.898 109.781 108.800 0.138 0.000 2.544 328 G HA2 0.533 4.499 3.960 0.010 0.000 0.242 328 G HA3 0.533 4.499 3.960 0.010 0.000 0.242 328 G C -0.194 174.849 174.900 0.239 0.000 1.247 328 G CA 0.018 45.216 45.100 0.164 0.000 0.840 328 G HN 0.680 nan 8.290 nan 0.000 0.578 329 A N 0.741 123.640 122.820 0.132 0.000 2.330 329 A HA 0.675 5.001 4.320 0.010 0.000 0.329 329 A C -0.691 176.792 177.584 -0.168 0.000 1.135 329 A CA -0.685 51.406 52.037 0.090 0.000 0.817 329 A CB 1.747 20.774 19.000 0.045 0.000 1.269 329 A HN 1.051 nan 8.150 nan 0.000 0.469 330 L N 2.716 123.744 121.223 -0.325 0.000 2.335 330 L HA 0.513 4.859 4.340 0.010 0.000 0.268 330 L C -2.392 174.323 176.870 -0.258 0.000 1.037 330 L CA -1.645 52.863 54.840 -0.554 0.000 0.895 330 L CB 0.471 41.861 42.059 -1.115 0.000 1.266 330 L HN 0.392 nan 8.230 nan 0.000 0.439 331 P HA 0.231 nan 4.420 nan 0.000 0.271 331 P C -0.025 177.226 177.300 -0.083 0.000 1.218 331 P CA -0.266 62.781 63.100 -0.088 0.000 0.780 331 P CB 0.817 32.483 31.700 -0.057 0.000 0.901 332 D N -0.385 119.988 120.400 -0.046 0.000 2.144 332 D HA -0.050 4.596 4.640 0.010 0.000 0.200 332 D C 0.141 176.431 176.300 -0.017 0.000 0.978 332 D CA 1.548 55.531 54.000 -0.029 0.000 0.833 332 D CB -0.053 40.741 40.800 -0.011 0.000 0.961 332 D HN 0.343 nan 8.370 nan 0.000 0.470 333 T N 0.274 114.821 114.554 -0.012 0.000 2.812 333 T HA 0.424 4.780 4.350 0.010 0.000 0.282 333 T C 1.209 175.909 174.700 -0.000 0.000 0.990 333 T CA -0.516 61.584 62.100 -0.000 0.000 0.960 333 T CB 2.116 70.988 68.868 0.007 0.000 0.948 333 T HN -0.161 nan 8.240 nan 0.000 0.438 334 L N 1.676 122.905 121.223 0.009 0.000 2.349 334 L HA 0.319 4.665 4.340 0.010 0.000 0.200 334 L C 1.120 178.009 176.870 0.032 0.000 1.064 334 L CA 0.096 54.945 54.840 0.015 0.000 0.821 334 L CB 0.159 42.231 42.059 0.022 0.000 1.027 334 L HN 0.775 nan 8.230 nan 0.000 0.476 335 S N -1.955 113.770 115.700 0.043 0.000 2.636 335 S HA 0.316 4.792 4.470 0.010 0.000 0.266 335 S C -0.812 173.826 174.600 0.063 0.000 1.147 335 S CA -0.672 57.564 58.200 0.060 0.000 0.815 335 S CB 1.551 64.803 63.200 0.088 0.000 1.119 335 S HN -0.013 nan 8.310 nan 0.000 0.470 336 S N 0.512 116.259 115.700 0.077 0.000 2.437 336 S HA 0.667 5.143 4.470 0.010 0.000 0.305 336 S C -1.009 173.657 174.600 0.109 0.000 1.109 336 S CA -0.622 57.622 58.200 0.074 0.000 1.099 336 S CB 0.539 63.778 63.200 0.065 0.000 1.004 336 S HN 1.009 nan 8.310 nan 0.000 0.475 337 L N 6.957 128.222 121.223 0.071 0.000 2.280 337 L HA 0.640 4.986 4.340 0.010 0.000 0.287 337 L C -2.076 174.808 176.870 0.024 0.000 1.023 337 L CA -1.575 53.296 54.840 0.052 0.000 0.819 337 L CB 0.955 42.990 42.059 -0.041 0.000 1.212 337 L HN 0.607 nan 8.230 nan 0.000 0.420 338 P HA 0.279 nan 4.420 nan 0.000 0.272 338 P C -0.748 176.538 177.300 -0.024 0.000 1.230 338 P CA -0.523 62.606 63.100 0.048 0.000 0.788 338 P CB 0.663 32.437 31.700 0.123 0.000 0.949 339 A N 1.972 124.780 122.820 -0.021 0.000 2.406 339 A HA 0.198 4.524 4.320 0.010 0.000 0.243 339 A C 0.158 177.688 177.584 -0.091 0.000 1.082 339 A CA -0.380 51.625 52.037 -0.054 0.000 0.786 339 A CB -0.367 18.612 19.000 -0.036 0.000 1.029 339 A HN 0.511 nan 8.150 nan 0.000 0.495 340 L N 2.959 124.111 121.223 -0.118 0.000 2.499 340 L HA 0.204 4.550 4.340 0.010 0.000 0.273 340 L C -1.208 175.565 176.870 -0.161 0.000 1.195 340 L CA -0.710 54.031 54.840 -0.165 0.000 0.882 340 L CB -0.539 41.434 42.059 -0.144 0.000 1.133 340 L HN 0.594 nan 8.230 nan 0.000 0.483 341 P HA 0.064 nan 4.420 nan 0.000 0.275 341 P C -0.402 176.817 177.300 -0.136 0.000 1.270 341 P CA -0.588 62.397 63.100 -0.193 0.000 0.791 341 P CB 0.416 31.915 31.700 -0.335 0.000 1.089 342 S N -0.530 115.123 115.700 -0.078 0.000 2.549 342 S HA 0.102 4.577 4.470 0.010 0.000 0.279 342 S C 1.217 175.790 174.600 -0.045 0.000 1.321 342 S CA -0.516 57.657 58.200 -0.046 0.000 1.054 342 S CB -0.309 62.882 63.200 -0.015 0.000 0.899 342 S HN 0.244 nan 8.310 nan 0.000 0.497 343 L N 3.119 124.320 121.223 -0.037 0.000 2.375 343 L HA 0.276 4.621 4.340 0.010 0.000 0.215 343 L C 1.029 177.897 176.870 -0.003 0.000 1.108 343 L CA 0.677 55.503 54.840 -0.024 0.000 0.830 343 L CB -0.887 41.155 42.059 -0.028 0.000 0.959 343 L HN 0.709 nan 8.230 nan 0.000 0.457 344 E N -0.008 120.190 120.200 -0.003 0.000 2.417 344 E HA 0.340 4.696 4.350 0.010 0.000 0.261 344 E C 1.242 177.852 176.600 0.015 0.000 1.000 344 E CA 0.884 57.287 56.400 0.005 0.000 0.919 344 E CB 0.046 29.748 29.700 0.003 0.000 0.955 344 E HN 0.326 nan 8.360 nan 0.000 0.455 345 G N 3.704 112.515 108.800 0.018 0.000 2.195 345 G HA2 -0.257 3.709 3.960 0.010 0.000 0.246 345 G HA3 -0.257 3.709 3.960 0.010 0.000 0.246 345 G C 0.112 175.036 174.900 0.040 0.000 0.984 345 G CA 0.132 45.248 45.100 0.027 0.000 0.633 345 G HN 0.492 nan 8.290 nan 0.000 0.525 346 L N 1.876 123.126 121.223 0.044 0.000 2.397 346 L HA 0.364 4.710 4.340 0.010 0.000 0.271 346 L C 1.084 177.990 176.870 0.060 0.000 1.148 346 L CA -0.392 54.490 54.840 0.069 0.000 0.825 346 L CB 0.737 42.845 42.059 0.081 0.000 1.117 346 L HN 0.092 nan 8.230 nan 0.000 0.456 347 T N 2.407 117.006 114.554 0.076 0.000 2.908 347 T HA 0.124 4.479 4.350 0.010 0.000 0.301 347 T C 0.113 174.839 174.700 0.043 0.000 1.019 347 T CA -0.267 61.863 62.100 0.050 0.000 1.152 347 T CB 0.518 69.424 68.868 0.064 0.000 0.966 347 T HN 0.225 nan 8.240 nan 0.000 0.540 348 V N 5.969 125.871 119.914 -0.019 0.000 2.427 348 V HA 0.449 4.574 4.120 0.010 0.000 0.286 348 V C 0.399 176.384 176.094 -0.182 0.000 1.034 348 V CA -0.699 61.570 62.300 -0.051 0.000 0.893 348 V CB 1.397 33.190 31.823 -0.051 0.000 0.982 348 V HN 0.731 nan 8.190 nan 0.000 0.452 349 R N 3.794 124.115 120.500 -0.298 0.000 2.534 349 R HA 0.562 4.908 4.340 0.010 0.000 0.301 349 R C -1.006 175.029 176.300 -0.441 0.000 0.961 349 R CA -0.860 54.885 56.100 -0.592 0.000 0.871 349 R CB 2.378 31.913 30.300 -1.276 0.000 1.170 349 R HN 0.622 nan 8.270 nan 0.000 0.446 350 K N 3.059 123.249 120.400 -0.351 0.000 2.185 350 K HA 0.435 4.760 4.320 0.010 0.000 0.269 350 K C -0.848 175.615 176.600 -0.228 0.000 0.987 350 K CA -0.788 55.360 56.287 -0.232 0.000 0.865 350 K CB 1.247 33.654 32.500 -0.154 0.000 1.090 350 K HN 0.130 nan 8.250 nan 0.000 0.450 351 L N 2.933 124.036 121.223 -0.199 0.000 2.388 351 L HA 0.208 4.554 4.340 0.010 0.000 0.267 351 L C -0.654 176.114 176.870 -0.169 0.000 0.995 351 L CA -0.469 54.267 54.840 -0.173 0.000 0.864 351 L CB 1.337 43.264 42.059 -0.219 0.000 1.216 351 L HN 0.492 nan 8.230 nan 0.000 0.430 352 Q N 3.222 122.958 119.800 -0.106 0.000 2.337 352 Q HA 0.517 4.863 4.340 0.010 0.000 0.255 352 Q C -0.991 174.961 176.000 -0.080 0.000 0.997 352 Q CA 0.103 55.854 55.803 -0.087 0.000 0.925 352 Q CB 0.677 29.382 28.738 -0.055 0.000 1.212 352 Q HN 0.554 nan 8.270 nan 0.000 0.436 353 L N 2.734 123.887 121.223 -0.117 0.000 2.395 353 L HA 0.622 4.968 4.340 0.010 0.000 0.269 353 L C 0.209 177.019 176.870 -0.100 0.000 1.133 353 L CA -0.508 54.252 54.840 -0.133 0.000 0.812 353 L CB 1.031 42.926 42.059 -0.274 0.000 1.125 353 L HN 0.841 nan 8.230 nan 0.000 0.452 354 S N 2.120 117.770 115.700 -0.082 0.000 2.588 354 S HA 0.764 5.240 4.470 0.010 0.000 0.269 354 S C -1.057 173.524 174.600 -0.032 0.000 1.157 354 S CA -1.063 57.114 58.200 -0.039 0.000 0.824 354 S CB 1.906 65.100 63.200 -0.009 0.000 1.126 354 S HN 0.525 nan 8.310 nan 0.000 0.464 355 M N 2.095 121.692 119.600 -0.004 0.000 2.327 355 M HA 0.401 4.887 4.480 0.010 0.000 0.298 355 M C -1.261 175.056 176.300 0.028 0.000 1.065 355 M CA -0.619 54.683 55.300 0.003 0.000 0.916 355 M CB 1.879 34.477 32.600 -0.002 0.000 1.630 355 M HN 0.850 nan 8.290 nan 0.000 0.442 356 D N 4.330 124.755 120.400 0.042 0.000 2.531 356 D HA 0.041 4.687 4.640 0.010 0.000 0.239 356 D C -1.751 174.577 176.300 0.046 0.000 1.144 356 D CA -1.051 52.979 54.000 0.049 0.000 0.869 356 D CB 1.206 42.046 40.800 0.066 0.000 1.160 356 D HN 0.259 nan 8.370 nan 0.000 0.484 357 P HA -0.209 nan 4.420 nan 0.000 0.216 357 P C 1.477 178.801 177.300 0.040 0.000 1.154 357 P CA 1.194 64.316 63.100 0.037 0.000 0.865 357 P CB 0.012 31.731 31.700 0.032 0.000 0.789 358 M N -1.252 118.375 119.600 0.045 0.000 2.149 358 M HA -0.136 4.350 4.480 0.010 0.000 0.261 358 M C 1.926 178.257 176.300 0.052 0.000 1.064 358 M CA 1.634 56.963 55.300 0.048 0.000 1.102 358 M CB -1.371 31.263 32.600 0.056 0.000 1.369 358 M HN -0.122 nan 8.290 nan 0.000 0.408 359 L N -0.897 120.362 121.223 0.061 0.000 2.027 359 L HA -0.232 4.114 4.340 0.010 0.000 0.206 359 L C 1.733 178.629 176.870 0.043 0.000 1.074 359 L CA 1.756 56.632 54.840 0.059 0.000 0.745 359 L CB -0.746 41.358 42.059 0.076 0.000 0.898 359 L HN 0.228 nan 8.230 nan 0.000 0.433 360 D N -0.304 120.123 120.400 0.046 0.000 2.104 360 D HA -0.233 4.413 4.640 0.010 0.000 0.194 360 D C 2.331 178.654 176.300 0.037 0.000 0.994 360 D CA 1.411 55.438 54.000 0.046 0.000 0.830 360 D CB -0.070 40.758 40.800 0.047 0.000 0.959 360 D HN 0.244 nan 8.370 nan 0.000 0.452 361 M N -0.406 119.214 119.600 0.034 0.000 2.067 361 M HA -0.094 4.392 4.480 0.010 0.000 0.260 361 M C 2.472 178.785 176.300 0.022 0.000 1.069 361 M CA 1.177 56.493 55.300 0.028 0.000 1.117 361 M CB -0.853 31.763 32.600 0.027 0.000 1.334 361 M HN 0.076 nan 8.290 nan 0.000 0.407 362 M N -0.152 119.460 119.600 0.020 0.000 2.117 362 M HA -0.108 4.378 4.480 0.010 0.000 0.262 362 M C 2.300 178.597 176.300 -0.004 0.000 1.065 362 M CA 1.793 57.098 55.300 0.008 0.000 1.114 362 M CB -0.860 31.745 32.600 0.009 0.000 1.361 362 M HN 0.446 nan 8.290 nan 0.000 0.408 363 G N -0.252 108.546 108.800 -0.004 0.000 2.402 363 G HA2 -0.190 3.776 3.960 0.010 0.000 0.216 363 G HA3 -0.190 3.776 3.960 0.010 0.000 0.216 363 G C 1.521 176.434 174.900 0.022 0.000 1.162 363 G CA 0.549 45.643 45.100 -0.009 0.000 0.777 363 G HN 0.329 nan 8.290 nan 0.000 0.539 364 M N -0.104 119.516 119.600 0.033 0.000 2.175 364 M HA -0.038 4.447 4.480 0.010 0.000 0.264 364 M C 2.647 178.969 176.300 0.037 0.000 1.063 364 M CA 1.410 56.735 55.300 0.043 0.000 1.119 364 M CB -0.146 32.477 32.600 0.038 0.000 1.377 364 M HN 0.385 nan 8.290 nan 0.000 0.415 365 Q N 0.573 120.387 119.800 0.024 0.000 2.050 365 Q HA -0.183 4.163 4.340 0.010 0.000 0.202 365 Q C 2.036 178.042 176.000 0.011 0.000 0.980 365 Q CA 1.532 57.345 55.803 0.017 0.000 0.840 365 Q CB 0.036 28.779 28.738 0.010 0.000 0.898 365 Q HN 0.448 nan 8.270 nan 0.000 0.424 366 M N 0.072 119.673 119.600 0.002 0.000 2.108 366 M HA -0.188 4.298 4.480 0.010 0.000 0.261 366 M C 2.317 178.625 176.300 0.013 0.000 1.066 366 M CA 1.074 56.367 55.300 -0.013 0.000 1.107 366 M CB -0.713 31.868 32.600 -0.033 0.000 1.356 366 M HN 0.354 nan 8.290 nan 0.000 0.406 367 L N 0.732 121.997 121.223 0.069 0.000 2.017 367 L HA -0.175 4.171 4.340 0.010 0.000 0.208 367 L C 2.425 179.400 176.870 0.175 0.000 1.073 367 L CA 1.734 56.680 54.840 0.177 0.000 0.745 367 L CB -0.459 41.711 42.059 0.185 0.000 0.894 367 L HN 0.185 nan 8.230 nan 0.000 0.432 368 M N -0.742 118.918 119.600 0.100 0.000 2.159 368 M HA -0.181 4.305 4.480 0.010 0.000 0.263 368 M C 2.194 178.521 176.300 0.044 0.000 1.063 368 M CA 1.516 56.864 55.300 0.079 0.000 1.110 368 M CB -1.250 31.379 32.600 0.048 0.000 1.374 368 M HN 0.368 nan 8.290 nan 0.000 0.411 369 E N 0.019 120.225 120.200 0.010 0.000 2.110 369 E HA -0.215 4.141 4.350 0.010 0.000 0.193 369 E C 2.102 178.660 176.600 -0.071 0.000 0.988 369 E CA 1.191 57.577 56.400 -0.024 0.000 0.804 369 E CB -0.063 29.619 29.700 -0.030 0.000 0.745 369 E HN 0.462 nan 8.360 nan 0.000 0.458 370 K N -0.112 120.205 120.400 -0.139 0.000 2.044 370 K HA -0.113 4.213 4.320 0.010 0.000 0.204 370 K C 1.193 177.574 176.600 -0.365 0.000 1.049 370 K CA 1.191 57.269 56.287 -0.348 0.000 0.945 370 K CB 0.112 32.240 32.500 -0.621 0.000 0.724 370 K HN 0.090 nan 8.250 nan 0.000 0.440 371 Y N -0.346 119.968 120.300 0.023 0.000 2.430 371 Y HA 0.305 4.861 4.550 0.010 0.000 0.248 371 Y C 1.136 177.046 175.900 0.017 0.000 1.108 371 Y CA 0.109 58.226 58.100 0.029 0.000 1.264 371 Y CB 0.751 39.242 38.460 0.053 0.000 1.172 371 Y HN 0.330 nan 8.280 nan 0.000 0.520 372 G N 0.930 109.813 108.800 0.138 0.000 2.569 372 G HA2 -0.348 3.618 3.960 0.010 0.000 0.259 372 G HA3 -0.348 3.618 3.960 0.010 0.000 0.259 372 G C 0.523 175.471 174.900 0.079 0.000 1.263 372 G CA 0.329 45.479 45.100 0.083 0.000 0.928 372 G HN 0.226 nan 8.290 nan 0.000 0.572 373 D N -0.215 120.214 120.400 0.048 0.000 2.158 373 D HA -0.111 4.535 4.640 0.010 0.000 0.197 373 D C 2.321 178.634 176.300 0.021 0.000 0.995 373 D CA 1.836 55.854 54.000 0.029 0.000 0.846 373 D CB -0.178 40.633 40.800 0.018 0.000 0.941 373 D HN 0.464 nan 8.370 nan 0.000 0.456 374 Q N 0.624 120.442 119.800 0.030 0.000 2.364 374 Q HA -0.021 4.325 4.340 0.010 0.000 0.209 374 Q C 1.651 177.633 176.000 -0.030 0.000 0.977 374 Q CA 1.144 56.949 55.803 0.004 0.000 0.885 374 Q CB -0.385 28.364 28.738 0.018 0.000 0.941 374 Q HN 0.231 nan 8.270 nan 0.000 0.464 375 A N -0.677 122.141 122.820 -0.003 0.000 2.168 375 A HA -0.021 4.305 4.320 0.010 0.000 0.215 375 A C 1.099 178.643 177.584 -0.068 0.000 1.152 375 A CA 0.957 52.963 52.037 -0.052 0.000 0.716 375 A CB -0.040 18.995 19.000 0.058 0.000 0.794 375 A HN 0.372 nan 8.150 nan 0.000 0.465 376 M N -0.573 119.003 119.600 -0.040 0.000 2.496 376 M HA 0.334 4.820 4.480 0.010 0.000 0.330 376 M C 0.554 176.827 176.300 -0.045 0.000 1.133 376 M CA -0.532 54.743 55.300 -0.041 0.000 0.964 376 M CB -0.884 31.706 32.600 -0.017 0.000 1.401 376 M HN 0.289 nan 8.290 nan 0.000 0.520 377 A N 0.601 123.389 122.820 -0.054 0.000 2.546 377 A HA 0.459 4.785 4.320 0.010 0.000 0.243 377 A C 1.503 179.055 177.584 -0.054 0.000 1.063 377 A CA 1.147 53.155 52.037 -0.048 0.000 0.757 377 A CB -0.395 18.575 19.000 -0.050 0.000 0.991 377 A HN 0.984 nan 8.150 nan 0.000 0.503 378 G N 0.878 109.654 108.800 -0.040 0.000 2.184 378 G HA2 -0.264 3.702 3.960 0.010 0.000 0.264 378 G HA3 -0.264 3.702 3.960 0.010 0.000 0.264 378 G C 0.341 175.218 174.900 -0.038 0.000 0.975 378 G CA 0.877 45.954 45.100 -0.039 0.000 0.642 378 G HN 0.818 nan 8.290 nan 0.000 0.536 404 F N 1.096 121.048 119.950 0.003 0.000 2.780 404 F HA 0.273 4.806 4.527 0.010 0.000 0.299 404 F C 1.515 177.249 175.800 -0.110 0.000 1.146 404 F CA 0.236 58.199 58.000 -0.063 0.000 1.428 404 F CB -0.398 38.525 39.000 -0.128 0.000 1.115 404 F HN 0.275 nan 8.300 nan 0.000 0.583 405 H N -0.400 118.369 119.070 -0.503 0.000 2.545 405 H HA 0.027 4.589 4.556 0.010 0.000 0.282 405 H C 0.529 175.484 175.328 -0.621 0.000 1.020 405 H CA 1.541 57.245 56.048 -0.574 0.000 1.243 405 H CB -0.151 29.152 29.762 -0.764 0.000 1.377 405 H HN 0.442 nan 8.280 nan 0.000 0.581 406 H N -2.048 117.081 119.070 0.099 0.000 2.750 406 H HA 0.411 4.972 4.556 0.010 0.000 0.239 406 H C 0.806 176.192 175.328 0.096 0.000 1.210 406 H CA 0.455 56.567 56.048 0.105 0.000 0.936 406 H CB 0.677 30.485 29.762 0.078 0.000 2.074 406 H HN 0.290 nan 8.280 nan 0.000 0.622 407 A N 0.579 123.500 122.820 0.168 0.000 2.238 407 A HA 0.065 4.391 4.320 0.010 0.000 0.210 407 A C 0.609 178.255 177.584 0.103 0.000 1.179 407 A CA 0.062 52.181 52.037 0.138 0.000 0.827 407 A CB -0.196 18.891 19.000 0.144 0.000 0.856 407 A HN 0.259 nan 8.150 nan 0.000 0.488 408 N N 0.110 118.874 118.700 0.107 0.000 2.399 408 N HA 0.532 5.278 4.740 0.010 0.000 0.295 408 N C -0.857 174.713 175.510 0.100 0.000 1.048 408 N CA -0.299 52.789 53.050 0.063 0.000 0.886 408 N CB 1.277 39.786 38.487 0.036 0.000 1.185 408 N HN 0.168 nan 8.380 nan 0.000 0.487 409 K N 1.303 121.744 120.400 0.068 0.000 2.509 409 K HA 0.594 4.920 4.320 0.010 0.000 0.266 409 K C -1.261 175.386 176.600 0.077 0.000 0.987 409 K CA -0.660 55.681 56.287 0.091 0.000 0.868 409 K CB 2.305 34.847 32.500 0.071 0.000 1.421 409 K HN 0.334 nan 8.250 nan 0.000 0.444 410 I N 1.678 122.311 120.570 0.106 0.000 2.498 410 I HA 0.231 4.407 4.170 0.010 0.000 0.290 410 I C -0.534 175.625 176.117 0.069 0.000 1.032 410 I CA -0.997 60.357 61.300 0.089 0.000 1.073 410 I CB 1.737 39.833 38.000 0.159 0.000 1.251 410 I HN 0.610 nan 8.210 nan 0.000 0.426 411 N N 4.571 123.289 118.700 0.030 0.000 2.707 411 N HA -0.206 4.540 4.740 0.010 0.000 0.253 411 N C 1.017 176.542 175.510 0.025 0.000 0.998 411 N CA 1.417 54.478 53.050 0.017 0.000 0.751 411 N CB -0.888 37.613 38.487 0.023 0.000 0.920 411 N HN 1.199 nan 8.380 nan 0.000 0.539 412 G N -1.182 107.634 108.800 0.026 0.000 2.175 412 G HA2 -0.351 3.615 3.960 0.010 0.000 0.265 412 G HA3 -0.351 3.615 3.960 0.010 0.000 0.265 412 G C -0.129 174.796 174.900 0.041 0.000 0.979 412 G CA 0.951 46.068 45.100 0.028 0.000 0.663 412 G HN 0.611 nan 8.290 nan 0.000 0.533 413 Q N -0.352 119.483 119.800 0.057 0.000 2.353 413 Q HA 0.727 5.073 4.340 0.010 0.000 0.268 413 Q C 0.160 176.228 176.000 0.112 0.000 1.045 413 Q CA -0.237 55.606 55.803 0.068 0.000 0.811 413 Q CB 2.121 30.890 28.738 0.052 0.000 1.305 413 Q HN 0.717 nan 8.270 nan 0.000 0.447 414 A N 1.875 124.771 122.820 0.128 0.000 2.425 414 A HA 0.249 4.575 4.320 0.010 0.000 0.249 414 A C -0.452 177.268 177.584 0.227 0.000 1.084 414 A CA -0.299 51.859 52.037 0.202 0.000 0.781 414 A CB -0.002 19.145 19.000 0.245 0.000 1.019 414 A HN 0.715 nan 8.150 nan 0.000 0.490 415 F N 2.265 122.299 119.950 0.140 0.000 2.548 415 F HA 0.036 4.569 4.527 0.010 0.000 0.403 415 F C 0.192 176.052 175.800 0.100 0.000 1.004 415 F CA 0.700 58.769 58.000 0.114 0.000 1.177 415 F CB 0.226 39.306 39.000 0.133 0.000 0.974 415 F HN 0.562 nan 8.300 nan 0.000 0.541 416 D N 7.225 127.236 120.400 -0.649 0.000 2.461 416 D HA 0.113 4.759 4.640 0.010 0.000 0.240 416 D C 0.882 176.566 176.300 -1.027 0.000 1.094 416 D CA -0.354 53.249 54.000 -0.661 0.000 0.868 416 D CB 1.036 41.660 40.800 -0.293 0.000 1.062 416 D HN 0.789 nan 8.370 nan 0.000 0.530 417 M N 2.919 121.813 119.600 -1.177 0.000 2.279 417 M HA -0.102 4.383 4.480 0.010 0.000 0.264 417 M C 0.719 176.788 176.300 -0.386 0.000 1.062 417 M CA 1.267 56.084 55.300 -0.804 0.000 1.099 417 M CB 0.056 32.326 32.600 -0.551 0.000 1.394 417 M HN 0.330 nan 8.290 nan 0.000 0.426 418 N N -0.210 118.298 118.700 -0.320 0.000 2.467 418 N HA -0.041 4.705 4.740 0.010 0.000 0.184 418 N C 0.140 175.546 175.510 -0.173 0.000 1.106 418 N CA 0.345 53.273 53.050 -0.202 0.000 0.892 418 N CB 0.292 38.685 38.487 -0.157 0.000 0.969 418 N HN 0.113 nan 8.380 nan 0.000 0.454 419 K N 1.203 121.485 120.400 -0.198 0.000 2.803 419 K HA 0.279 4.605 4.320 0.010 0.000 0.229 419 K C -3.002 173.522 176.600 -0.126 0.000 1.084 419 K CA -1.717 54.486 56.287 -0.139 0.000 1.063 419 K CB 1.177 33.607 32.500 -0.116 0.000 1.254 419 K HN -0.229 nan 8.250 nan 0.000 0.551 420 P HA -0.005 nan 4.420 nan 0.000 0.266 420 P C 0.472 177.717 177.300 -0.091 0.000 1.195 420 P CA -0.004 63.034 63.100 -0.102 0.000 0.768 420 P CB 0.665 32.302 31.700 -0.106 0.000 0.838 421 M N 2.712 122.230 119.600 -0.136 0.000 2.254 421 M HA 0.032 4.518 4.480 0.010 0.000 0.265 421 M C -0.123 176.210 176.300 0.056 0.000 1.066 421 M CA 1.672 56.937 55.300 -0.058 0.000 1.123 421 M CB 0.010 32.593 32.600 -0.029 0.000 1.388 421 M HN 0.424 nan 8.290 nan 0.000 0.425 422 F N -2.938 117.040 119.950 0.047 0.000 2.817 422 F HA 0.683 5.216 4.527 0.009 0.000 0.317 422 F C -1.632 174.227 175.800 0.099 0.000 1.168 422 F CA -1.719 56.298 58.000 0.030 0.000 0.911 422 F CB 0.549 39.523 39.000 -0.045 0.000 1.337 422 F HN -0.311 nan 8.300 nan 0.000 0.464 423 A N 1.334 124.387 122.820 0.388 0.000 2.291 423 A HA 0.890 5.216 4.320 0.010 0.000 0.311 423 A C -0.488 177.332 177.584 0.393 0.000 1.224 423 A CA -0.236 51.985 52.037 0.305 0.000 0.821 423 A CB 0.303 19.403 19.000 0.167 0.000 1.172 423 A HN 1.604 nan 8.150 nan 0.000 0.494 424 A N 1.898 125.005 122.820 0.479 0.000 2.286 424 A HA 0.758 5.084 4.320 0.010 0.000 0.286 424 A C 0.707 178.493 177.584 0.337 0.000 1.097 424 A CA 0.134 52.446 52.037 0.460 0.000 0.821 424 A CB 0.409 19.758 19.000 0.582 0.000 1.076 424 A HN 2.075 nan 8.150 nan 0.000 0.490 425 A N 1.107 124.120 122.820 0.322 0.000 2.388 425 A HA 0.479 4.804 4.320 0.010 0.000 0.257 425 A C 0.439 178.196 177.584 0.289 0.000 1.095 425 A CA -0.295 51.890 52.037 0.247 0.000 0.791 425 A CB 0.070 19.186 19.000 0.193 0.000 1.029 425 A HN 0.827 nan 8.150 nan 0.000 0.489 426 K N 1.515 122.041 120.400 0.209 0.000 2.249 426 K HA 0.421 4.747 4.320 0.010 0.000 0.280 426 K C 1.020 177.689 176.600 0.116 0.000 1.033 426 K CA 0.732 57.133 56.287 0.191 0.000 0.946 426 K CB 0.287 32.866 32.500 0.132 0.000 1.005 426 K HN 1.572 nan 8.250 nan 0.000 0.469 427 G N 2.883 111.730 108.800 0.077 0.000 2.168 427 G HA2 -0.294 3.671 3.960 0.010 0.000 0.257 427 G HA3 -0.294 3.671 3.960 0.010 0.000 0.257 427 G C -0.599 174.274 174.900 -0.045 0.000 0.997 427 G CA 0.724 45.812 45.100 -0.020 0.000 0.708 427 G HN 0.644 nan 8.290 nan 0.000 0.520 428 Q N -1.047 118.753 119.800 -0.000 0.000 2.375 428 Q HA 0.655 5.000 4.340 0.010 0.000 0.271 428 Q C -0.828 175.166 176.000 -0.010 0.000 1.074 428 Q CA -1.274 54.531 55.803 0.004 0.000 0.808 428 Q CB 1.595 30.387 28.738 0.089 0.000 1.327 428 Q HN 0.205 nan 8.270 nan 0.000 0.441 429 Y N 1.218 121.553 120.300 0.058 0.000 2.511 429 Y HA 0.082 4.638 4.550 0.009 0.000 0.332 429 Y C 0.382 176.327 175.900 0.075 0.000 1.177 429 Y CA 0.576 58.698 58.100 0.035 0.000 1.422 429 Y CB 0.684 39.160 38.460 0.027 0.000 1.271 429 Y HN 0.505 nan 8.280 nan 0.000 0.550 430 E N 2.113 122.467 120.200 0.257 0.000 2.299 430 E HA 0.454 4.810 4.350 0.010 0.000 0.265 430 E C -1.022 175.721 176.600 0.239 0.000 0.911 430 E CA -1.378 55.190 56.400 0.279 0.000 0.789 430 E CB 2.330 32.310 29.700 0.467 0.000 1.246 430 E HN 0.407 nan 8.360 nan 0.000 0.427 431 R N 1.933 122.583 120.500 0.250 0.000 2.246 431 R HA 0.259 4.604 4.340 0.010 0.000 0.332 431 R C -1.523 174.966 176.300 0.316 0.000 0.974 431 R CA -0.515 55.694 56.100 0.182 0.000 0.837 431 R CB 0.577 30.926 30.300 0.080 0.000 1.145 431 R HN 0.368 nan 8.270 nan 0.000 0.467 432 W N 4.095 125.338 121.300 -0.096 0.000 2.433 432 W HA 0.380 5.046 4.660 0.011 0.000 0.315 432 W C -0.713 175.724 176.519 -0.137 0.000 1.087 432 W CA -0.777 56.495 57.345 -0.121 0.000 1.205 432 W CB 1.792 31.188 29.460 -0.106 0.000 1.288 432 W HN 0.158 nan 8.180 nan 0.000 0.504 433 V N 6.235 126.162 119.914 0.022 0.000 2.350 433 V HA 0.368 4.494 4.120 0.010 0.000 0.285 433 V C -0.373 175.660 176.094 -0.101 0.000 1.014 433 V CA -0.804 61.471 62.300 -0.042 0.000 0.831 433 V CB 0.589 32.378 31.823 -0.057 0.000 1.000 433 V HN 0.231 nan 8.190 nan 0.000 0.433 434 I N 3.922 124.420 120.570 -0.119 0.000 2.362 434 I HA 0.505 4.681 4.170 0.010 0.000 0.289 434 I C 0.214 176.242 176.117 -0.148 0.000 0.994 434 I CA 0.137 61.299 61.300 -0.231 0.000 1.158 434 I CB 1.967 39.709 38.000 -0.431 0.000 1.315 434 I HN 0.540 nan 8.210 nan 0.000 0.451 435 S N 3.452 119.069 115.700 -0.138 0.000 2.473 435 S HA 0.697 5.173 4.470 0.010 0.000 0.307 435 S C 0.687 175.255 174.600 -0.053 0.000 1.094 435 S CA -0.423 57.735 58.200 -0.070 0.000 1.070 435 S CB 1.321 64.487 63.200 -0.057 0.000 1.019 435 S HN 0.831 nan 8.310 nan 0.000 0.480 436 G N 2.847 111.656 108.800 0.015 0.000 3.393 436 G HA2 0.258 4.223 3.960 0.010 0.000 0.255 436 G HA3 0.258 4.223 3.960 0.010 0.000 0.255 436 G C 0.050 174.991 174.900 0.068 0.000 1.097 436 G CA -0.112 45.032 45.100 0.072 0.000 0.780 436 G HN 0.662 nan 8.290 nan 0.000 0.540 437 V N 0.983 120.915 119.914 0.031 0.000 2.617 437 V HA 0.380 4.506 4.120 0.010 0.000 0.304 437 V C 1.647 177.758 176.094 0.027 0.000 1.040 437 V CA 1.830 64.145 62.300 0.026 0.000 1.149 437 V CB 0.599 32.427 31.823 0.010 0.000 0.914 437 V HN 0.825 nan 8.190 nan 0.000 0.487 438 G N 3.669 112.489 108.800 0.034 0.000 2.176 438 G HA2 -0.198 3.768 3.960 0.010 0.000 0.232 438 G HA3 -0.198 3.768 3.960 0.010 0.000 0.232 438 G C -0.273 174.656 174.900 0.049 0.000 0.986 438 G CA 0.222 45.341 45.100 0.033 0.000 0.643 438 G HN 0.880 nan 8.290 nan 0.000 0.522 439 D N -1.258 119.187 120.400 0.075 0.000 2.732 439 D HA 0.698 5.344 4.640 0.010 0.000 0.229 439 D C 1.220 177.588 176.300 0.114 0.000 1.152 439 D CA -0.882 53.185 54.000 0.111 0.000 0.854 439 D CB 0.792 41.699 40.800 0.178 0.000 1.590 439 D HN -0.161 nan 8.370 nan 0.000 0.468 440 M N 1.626 121.281 119.600 0.091 0.000 2.382 440 M HA 0.255 4.740 4.480 0.010 0.000 0.247 440 M C -0.129 176.184 176.300 0.022 0.000 1.104 440 M CA 0.226 55.557 55.300 0.053 0.000 1.030 440 M CB -0.382 32.240 32.600 0.036 0.000 1.424 440 M HN 0.469 nan 8.290 nan 0.000 0.486 441 M N 0.310 119.924 119.600 0.024 0.000 2.227 441 M HA 0.283 4.769 4.480 0.010 0.000 0.316 441 M C -0.291 175.797 176.300 -0.354 0.000 1.144 441 M CA -0.406 54.831 55.300 -0.105 0.000 1.121 441 M CB 0.404 33.014 32.600 0.016 0.000 1.440 441 M HN 0.026 nan 8.290 nan 0.000 0.473 442 L N 3.009 124.048 121.223 -0.308 0.000 2.305 442 L HA 0.318 4.664 4.340 0.010 0.000 0.281 442 L C -1.126 175.539 176.870 -0.342 0.000 1.085 442 L CA 0.312 55.002 54.840 -0.249 0.000 0.813 442 L CB 0.174 42.171 42.059 -0.102 0.000 1.157 442 L HN 0.512 nan 8.230 nan 0.000 0.436 443 H N 4.989 124.185 119.070 0.210 0.000 2.866 443 H HA 0.337 4.899 4.556 0.010 0.000 0.287 443 H C -2.481 173.027 175.328 0.299 0.000 1.106 443 H CA -2.105 54.118 56.048 0.291 0.000 1.396 443 H CB 0.935 30.895 29.762 0.330 0.000 1.469 443 H HN 0.464 nan 8.280 nan 0.000 0.500 444 P HA 0.038 nan 4.420 nan 0.000 0.274 444 P C -0.282 177.274 177.300 0.428 0.000 1.291 444 P CA -0.076 63.229 63.100 0.342 0.000 0.815 444 P CB -0.260 31.596 31.700 0.260 0.000 0.897 445 F N 4.442 124.580 119.950 0.312 0.000 2.424 445 F HA 0.335 4.868 4.527 0.009 0.000 0.356 445 F C 0.479 176.505 175.800 0.377 0.000 1.110 445 F CA -0.174 58.010 58.000 0.308 0.000 1.161 445 F CB 0.461 39.610 39.000 0.248 0.000 1.115 445 F HN 0.327 nan 8.300 nan 0.000 0.507 446 H N 5.874 124.703 119.070 -0.402 0.000 2.495 446 H HA 0.628 5.189 4.556 0.009 0.000 0.348 446 H C -1.326 173.869 175.328 -0.221 0.000 1.113 446 H CA -0.897 55.063 56.048 -0.146 0.000 1.195 446 H CB 1.141 30.846 29.762 -0.095 0.000 1.521 446 H HN 0.576 nan 8.280 nan 0.000 0.509 447 I N 5.064 125.455 120.570 -0.298 0.000 2.436 447 I HA 0.218 4.393 4.170 0.010 0.000 0.289 447 I C 0.144 176.131 176.117 -0.217 0.000 1.010 447 I CA -0.664 60.576 61.300 -0.100 0.000 1.098 447 I CB 1.443 39.566 38.000 0.205 0.000 1.266 447 I HN 0.592 nan 8.210 nan 0.000 0.434 448 H N 3.891 122.827 119.070 -0.223 0.000 2.679 448 H HA 0.201 4.763 4.556 0.010 0.000 0.369 448 H C 1.087 176.278 175.328 -0.228 0.000 1.178 448 H CA 0.524 56.465 56.048 -0.177 0.000 1.419 448 H CB 1.054 30.773 29.762 -0.072 0.000 1.458 448 H HN 0.975 nan 8.280 nan 0.000 0.605 449 G N 1.387 110.079 108.800 -0.179 0.000 2.143 449 G HA2 -0.276 3.690 3.960 0.010 0.000 0.249 449 G HA3 -0.276 3.690 3.960 0.010 0.000 0.249 449 G C 0.277 175.169 174.900 -0.012 0.000 0.981 449 G CA 0.580 45.465 45.100 -0.358 0.000 0.665 449 G HN 0.847 nan 8.290 nan 0.000 0.528 450 T N -1.144 113.409 114.554 -0.002 0.000 2.802 450 T HA 0.580 4.935 4.350 0.010 0.000 0.311 450 T C -1.956 172.710 174.700 -0.058 0.000 1.405 450 T CA -0.411 61.656 62.100 -0.055 0.000 1.016 450 T CB 1.799 70.540 68.868 -0.212 0.000 1.352 450 T HN 0.135 nan 8.240 nan 0.000 0.498 451 Q N 2.608 122.364 119.800 -0.073 0.000 2.327 451 Q HA 0.479 4.825 4.340 0.010 0.000 0.270 451 Q C -0.979 175.133 176.000 0.187 0.000 1.022 451 Q CA -0.461 55.312 55.803 -0.050 0.000 0.773 451 Q CB 1.413 30.106 28.738 -0.075 0.000 1.251 451 Q HN 0.647 nan 8.270 nan 0.000 0.457 452 F N -0.132 119.951 119.950 0.223 0.000 2.585 452 F HA 0.753 5.286 4.527 0.010 0.000 0.350 452 F C -0.007 175.895 175.800 0.171 0.000 1.074 452 F CA -1.332 56.781 58.000 0.189 0.000 1.032 452 F CB 0.765 39.768 39.000 0.004 0.000 1.330 452 F HN 0.062 nan 8.300 nan 0.000 0.495 453 R N 1.327 122.059 120.500 0.388 0.000 2.445 453 R HA 0.498 4.844 4.340 0.010 0.000 0.308 453 R C -0.967 175.436 176.300 0.172 0.000 0.961 453 R CA -0.723 55.441 56.100 0.107 0.000 0.862 453 R CB 1.686 31.909 30.300 -0.129 0.000 1.144 453 R HN 0.754 nan 8.270 nan 0.000 0.447 454 I N 4.410 125.069 120.570 0.148 0.000 2.396 454 I HA 0.022 4.198 4.170 0.010 0.000 0.289 454 I C 1.609 177.733 176.117 0.012 0.000 1.056 454 I CA -0.047 61.316 61.300 0.105 0.000 1.365 454 I CB 0.762 38.844 38.000 0.137 0.000 1.407 454 I HN 0.431 nan 8.210 nan 0.000 0.509 455 L N 3.910 125.126 121.223 -0.011 0.000 2.145 455 L HA 0.097 4.443 4.340 0.010 0.000 0.201 455 L C 0.965 177.825 176.870 -0.015 0.000 1.075 455 L CA 0.866 55.690 54.840 -0.028 0.000 0.773 455 L CB -0.152 41.885 42.059 -0.036 0.000 0.936 455 L HN 0.577 nan 8.230 nan 0.000 0.451 456 S N -0.433 115.264 115.700 -0.004 0.000 2.614 456 S HA 0.255 4.731 4.470 0.010 0.000 0.275 456 S C -1.046 173.567 174.600 0.022 0.000 1.161 456 S CA -0.642 57.560 58.200 0.004 0.000 0.969 456 S CB 1.580 64.779 63.200 -0.002 0.000 1.059 456 S HN 0.199 nan 8.310 nan 0.000 0.482 457 E N 3.422 123.641 120.200 0.031 0.000 2.063 457 E HA 0.341 4.697 4.350 0.010 0.000 0.265 457 E C -0.172 176.456 176.600 0.046 0.000 0.919 457 E CA -0.235 56.197 56.400 0.053 0.000 0.756 457 E CB 0.282 30.019 29.700 0.061 0.000 1.120 457 E HN 0.747 nan 8.360 nan 0.000 0.414 458 N N 3.953 122.684 118.700 0.052 0.000 2.725 458 N HA -0.240 4.506 4.740 0.010 0.000 0.251 458 N C 0.310 175.839 175.510 0.031 0.000 1.031 458 N CA 1.579 54.658 53.050 0.048 0.000 0.720 458 N CB -1.109 37.414 38.487 0.060 0.000 0.930 458 N HN 0.893 nan 8.380 nan 0.000 0.543 459 G N -1.330 107.483 108.800 0.022 0.000 2.132 459 G HA2 -0.303 3.663 3.960 0.010 0.000 0.234 459 G HA3 -0.303 3.663 3.960 0.010 0.000 0.234 459 G C -0.014 174.892 174.900 0.010 0.000 0.989 459 G CA 0.584 45.691 45.100 0.013 0.000 0.676 459 G HN 0.678 nan 8.290 nan 0.000 0.522 460 K N -0.187 120.220 120.400 0.011 0.000 2.532 460 K HA 0.564 4.890 4.320 0.010 0.000 0.265 460 K C -2.791 173.812 176.600 0.004 0.000 0.948 460 K CA -2.250 54.041 56.287 0.007 0.000 0.842 460 K CB 2.580 35.085 32.500 0.009 0.000 1.392 460 K HN -0.083 nan 8.250 nan 0.000 0.436 461 P HA 0.044 nan 4.420 nan 0.000 0.266 461 P C -2.512 174.783 177.300 -0.008 0.000 1.195 461 P CA -0.779 62.316 63.100 -0.008 0.000 0.768 461 P CB -0.106 31.587 31.700 -0.012 0.000 0.838 462 P HA 0.133 nan 4.420 nan 0.000 0.275 462 P C -0.520 176.753 177.300 -0.045 0.000 1.228 462 P CA -0.232 62.855 63.100 -0.023 0.000 0.786 462 P CB 0.558 32.247 31.700 -0.018 0.000 0.927 463 A N 2.623 125.397 122.820 -0.076 0.000 2.507 463 A HA 0.279 4.605 4.320 0.010 0.000 0.235 463 A C 1.801 179.322 177.584 -0.105 0.000 1.070 463 A CA 0.445 52.429 52.037 -0.089 0.000 0.768 463 A CB -0.526 18.392 19.000 -0.136 0.000 1.011 463 A HN 0.638 nan 8.150 nan 0.000 0.502 464 A N 1.038 123.853 122.820 -0.010 0.000 1.948 464 A HA -0.211 4.115 4.320 0.010 0.000 0.220 464 A C 1.754 179.361 177.584 0.039 0.000 1.177 464 A CA 1.988 54.037 52.037 0.020 0.000 0.636 464 A CB -1.006 18.028 19.000 0.056 0.000 0.815 464 A HN 1.142 nan 8.150 nan 0.000 0.449 465 H N -1.587 117.500 119.070 0.028 0.000 2.556 465 H HA 0.187 4.749 4.556 0.009 0.000 0.268 465 H C 1.219 176.662 175.328 0.192 0.000 0.996 465 H CA 0.921 57.011 56.048 0.071 0.000 1.157 465 H CB -0.184 29.567 29.762 -0.019 0.000 1.355 465 H HN 0.524 nan 8.280 nan 0.000 0.597 466 R N 0.239 120.605 120.500 -0.223 0.000 2.472 466 R HA 0.356 4.702 4.340 0.010 0.000 0.279 466 R C 1.276 177.559 176.300 -0.029 0.000 0.953 466 R CA 0.444 56.502 56.100 -0.070 0.000 1.088 466 R CB 0.784 30.985 30.300 -0.164 0.000 1.197 466 R HN 0.250 nan 8.270 nan 0.000 0.536 467 A N 0.528 123.320 122.820 -0.047 0.000 2.275 467 A HA 0.265 4.591 4.320 0.010 0.000 0.212 467 A C 1.131 178.630 177.584 -0.143 0.000 1.201 467 A CA 0.368 52.360 52.037 -0.074 0.000 0.843 467 A CB 0.170 19.129 19.000 -0.068 0.000 0.873 467 A HN 0.324 nan 8.150 nan 0.000 0.492 468 G N -1.083 107.639 108.800 -0.129 0.000 3.022 468 G HA2 0.391 4.357 3.960 0.010 0.000 0.157 468 G HA3 0.391 4.357 3.960 0.010 0.000 0.157 468 G C -0.701 173.998 174.900 -0.335 0.000 1.468 468 G CA -0.905 44.028 45.100 -0.278 0.000 1.058 468 G HN 0.418 nan 8.290 nan 0.000 0.581 469 W N 1.315 122.611 121.300 -0.007 0.000 2.335 469 W HA 0.572 5.236 4.660 0.008 0.000 0.306 469 W C 0.178 176.616 176.519 -0.134 0.000 1.216 469 W CA -0.487 56.825 57.345 -0.054 0.000 1.237 469 W CB 1.065 30.498 29.460 -0.043 0.000 1.243 469 W HN -0.073 nan 8.180 nan 0.000 0.493 470 K N 2.026 122.407 120.400 -0.032 0.000 2.435 470 K HA 0.189 4.515 4.320 0.010 0.000 0.251 470 K C -0.161 175.952 176.600 -0.812 0.000 0.954 470 K CA -0.656 55.455 56.287 -0.292 0.000 0.820 470 K CB 1.984 34.374 32.500 -0.183 0.000 1.292 470 K HN 0.528 nan 8.250 nan 0.000 0.436 471 D N -1.620 118.464 120.400 -0.526 0.000 2.500 471 D HA 0.090 4.736 4.640 0.010 0.000 0.217 471 D C -0.444 175.908 176.300 0.086 0.000 1.159 471 D CA -0.016 53.717 54.000 -0.444 0.000 0.828 471 D CB 0.617 41.458 40.800 0.069 0.000 1.039 471 D HN 0.258 nan 8.370 nan 0.000 0.512 472 T N -0.148 114.484 114.554 0.130 0.000 2.912 472 T HA 0.594 4.949 4.350 0.010 0.000 0.299 472 T C -1.428 173.559 174.700 0.478 0.000 1.052 472 T CA -0.819 61.528 62.100 0.412 0.000 0.996 472 T CB 2.591 71.615 68.868 0.259 0.000 1.070 472 T HN -0.050 nan 8.240 nan 0.000 0.465 473 V N 2.406 122.628 119.914 0.514 0.000 2.760 473 V HA 0.595 4.721 4.120 0.010 0.000 0.309 473 V C -0.648 175.638 176.094 0.319 0.000 1.077 473 V CA -1.016 61.520 62.300 0.394 0.000 0.910 473 V CB 1.897 33.940 31.823 0.367 0.000 1.008 473 V HN 0.865 nan 8.190 nan 0.000 0.424 474 K N 4.539 125.080 120.400 0.235 0.000 2.412 474 K HA 0.497 4.823 4.320 0.010 0.000 0.281 474 K C -1.255 175.463 176.600 0.195 0.000 1.027 474 K CA -0.132 56.277 56.287 0.203 0.000 0.989 474 K CB 0.956 33.542 32.500 0.143 0.000 0.935 474 K HN 0.575 nan 8.250 nan 0.000 0.475 475 V N 4.715 124.767 119.914 0.229 0.000 2.443 475 V HA 0.267 4.393 4.120 0.010 0.000 0.293 475 V C -0.818 175.410 176.094 0.223 0.000 1.021 475 V CA -0.584 61.843 62.300 0.212 0.000 0.848 475 V CB 1.326 33.286 31.823 0.229 0.000 0.998 475 V HN 0.929 nan 8.190 nan 0.000 0.424 476 E N 3.502 123.793 120.200 0.151 0.000 2.759 476 E HA 0.475 4.831 4.350 0.010 0.000 0.318 476 E C 0.714 177.367 176.600 0.089 0.000 1.093 476 E CA 0.429 56.895 56.400 0.110 0.000 0.762 476 E CB 0.846 30.575 29.700 0.049 0.000 1.543 476 E HN 1.004 nan 8.360 nan 0.000 0.381 477 G N 3.072 111.940 108.800 0.113 0.000 2.189 477 G HA2 -0.301 3.665 3.960 0.010 0.000 0.267 477 G HA3 -0.301 3.665 3.960 0.010 0.000 0.267 477 G C 0.198 175.131 174.900 0.054 0.000 0.975 477 G CA 0.636 45.781 45.100 0.075 0.000 0.644 477 G HN 0.531 nan 8.290 nan 0.000 0.537 478 N N -1.598 117.135 118.700 0.056 0.000 3.343 478 N HA 0.655 5.401 4.740 0.010 0.000 0.330 478 N C -0.901 174.627 175.510 0.031 0.000 1.560 478 N CA 0.120 53.191 53.050 0.036 0.000 0.752 478 N CB 1.801 40.307 38.487 0.032 0.000 1.863 478 N HN 0.196 nan 8.380 nan 0.000 0.636 479 V N 0.929 120.853 119.914 0.017 0.000 2.540 479 V HA 0.515 4.641 4.120 0.010 0.000 0.302 479 V C -0.358 175.740 176.094 0.008 0.000 1.035 479 V CA -0.615 61.686 62.300 0.002 0.000 0.873 479 V CB 1.356 33.173 31.823 -0.011 0.000 0.992 479 V HN 0.592 nan 8.190 nan 0.000 0.428 480 S N 3.586 119.287 115.700 0.002 0.000 2.593 480 S HA 0.702 5.178 4.470 0.010 0.000 0.297 480 S C -0.725 173.866 174.600 -0.015 0.000 1.112 480 S CA -0.901 57.305 58.200 0.009 0.000 1.043 480 S CB 1.678 64.903 63.200 0.041 0.000 1.054 480 S HN 0.784 nan 8.310 nan 0.000 0.516 481 E N 0.986 121.176 120.200 -0.015 0.000 2.275 481 E HA 0.573 4.929 4.350 0.010 0.000 0.270 481 E C -1.214 175.351 176.600 -0.058 0.000 0.882 481 E CA -0.874 55.509 56.400 -0.027 0.000 0.758 481 E CB 2.158 31.848 29.700 -0.018 0.000 1.195 481 E HN 0.473 nan 8.360 nan 0.000 0.419 482 V N 0.155 120.004 119.914 -0.108 0.000 2.962 482 V HA 0.650 4.776 4.120 0.010 0.000 0.313 482 V C -1.069 174.936 176.094 -0.149 0.000 1.099 482 V CA -1.113 61.058 62.300 -0.216 0.000 0.971 482 V CB 1.815 33.223 31.823 -0.692 0.000 1.028 482 V HN 0.626 nan 8.190 nan 0.000 0.430 483 L N 3.915 125.083 121.223 -0.090 0.000 2.276 483 L HA 0.825 5.170 4.340 0.010 0.000 0.286 483 L C -0.602 176.311 176.870 0.073 0.000 1.024 483 L CA -0.242 54.588 54.840 -0.017 0.000 0.826 483 L CB 1.245 43.256 42.059 -0.079 0.000 1.211 483 L HN 0.815 nan 8.230 nan 0.000 0.422 484 V N 5.717 125.609 119.914 -0.037 0.000 2.715 484 V HA 0.647 4.773 4.120 0.010 0.000 0.310 484 V C -0.946 174.969 176.094 -0.299 0.000 1.054 484 V CA -0.588 61.557 62.300 -0.258 0.000 0.928 484 V CB 2.130 33.480 31.823 -0.788 0.000 1.007 484 V HN 0.881 nan 8.190 nan 0.000 0.437 485 K N 4.630 124.712 120.400 -0.529 0.000 2.513 485 K HA 0.571 4.897 4.320 0.010 0.000 0.251 485 K C -2.087 174.126 176.600 -0.645 0.000 0.939 485 K CA -0.495 55.448 56.287 -0.573 0.000 0.793 485 K CB 1.607 33.704 32.500 -0.672 0.000 1.241 485 K HN 0.511 nan 8.250 nan 0.000 0.431 486 F N 3.013 122.963 119.950 0.001 0.000 2.402 486 F HA 0.359 4.893 4.527 0.011 0.000 0.355 486 F C 0.669 176.485 175.800 0.027 0.000 1.123 486 F CA -0.650 57.402 58.000 0.087 0.000 1.021 486 F CB 1.612 40.762 39.000 0.250 0.000 1.160 486 F HN 0.609 nan 8.300 nan 0.000 0.451 487 N N 0.753 119.507 118.700 0.091 0.000 2.236 487 N HA 0.082 4.828 4.740 0.010 0.000 0.196 487 N C -0.791 174.443 175.510 -0.460 0.000 1.114 487 N CA -0.099 52.816 53.050 -0.225 0.000 0.859 487 N CB 0.230 38.461 38.487 -0.426 0.000 0.982 487 N HN 0.561 nan 8.380 nan 0.000 0.493 488 H N -0.724 118.477 119.070 0.218 0.000 2.747 488 H HA 0.327 4.889 4.556 0.009 0.000 0.371 488 H C -0.907 174.546 175.328 0.207 0.000 1.161 488 H CA -0.913 55.248 56.048 0.187 0.000 1.167 488 H CB 1.048 30.924 29.762 0.191 0.000 1.732 488 H HN -0.108 nan 8.280 nan 0.000 0.544 489 D N 0.441 120.956 120.400 0.192 0.000 2.329 489 D HA 0.533 5.179 4.640 0.010 0.000 0.246 489 D C -0.341 175.878 176.300 -0.135 0.000 1.111 489 D CA -0.189 53.844 54.000 0.055 0.000 0.941 489 D CB 1.324 42.137 40.800 0.021 0.000 1.169 489 D HN 0.646 nan 8.370 nan 0.000 0.441 490 A N 1.778 124.434 122.820 -0.273 0.000 2.442 490 A HA 0.519 4.845 4.320 0.010 0.000 0.284 490 A C -2.775 174.641 177.584 -0.279 0.000 1.058 490 A CA -1.166 50.576 52.037 -0.492 0.000 0.738 490 A CB 1.907 20.202 19.000 -1.175 0.000 1.242 490 A HN 0.247 nan 8.150 nan 0.000 0.421 491 P HA 0.244 nan 4.420 nan 0.000 0.278 491 P C 0.592 177.803 177.300 -0.148 0.000 1.266 491 P CA -0.513 62.514 63.100 -0.121 0.000 0.807 491 P CB 1.232 32.892 31.700 -0.067 0.000 1.094 492 K N 0.864 121.188 120.400 -0.126 0.000 2.160 492 K HA -0.207 4.119 4.320 0.010 0.000 0.206 492 K C 1.081 177.571 176.600 -0.184 0.000 1.047 492 K CA 1.914 58.117 56.287 -0.140 0.000 0.930 492 K CB -0.266 32.170 32.500 -0.107 0.000 0.720 492 K HN 0.199 nan 8.250 nan 0.000 0.450 493 E N -0.191 119.877 120.200 -0.220 0.000 2.358 493 E HA -0.038 4.318 4.350 0.010 0.000 0.195 493 E C -0.036 176.164 176.600 -0.667 0.000 1.010 493 E CA 0.742 56.908 56.400 -0.390 0.000 0.856 493 E CB 0.272 29.739 29.700 -0.387 0.000 0.795 493 E HN 0.377 nan 8.360 nan 0.000 0.504 494 H N -1.036 117.949 119.070 -0.141 0.000 2.695 494 H HA 0.457 5.019 4.556 0.010 0.000 0.222 494 H C -0.722 174.452 175.328 -0.257 0.000 1.412 494 H CA -0.542 55.409 56.048 -0.161 0.000 1.347 494 H CB -0.034 29.644 29.762 -0.140 0.000 1.858 494 H HN 0.050 nan 8.280 nan 0.000 0.519 495 A N 0.778 123.486 122.820 -0.187 0.000 2.332 495 A HA 0.366 4.691 4.320 0.010 0.000 0.258 495 A C -0.478 176.891 177.584 -0.358 0.000 1.087 495 A CA -0.204 51.645 52.037 -0.312 0.000 0.802 495 A CB 0.468 19.327 19.000 -0.235 0.000 1.042 495 A HN 0.286 nan 8.150 nan 0.000 0.489 496 Y N 0.495 120.453 120.300 -0.571 0.000 2.326 496 Y HA 0.324 4.880 4.550 0.010 0.000 0.333 496 Y C 0.834 176.325 175.900 -0.682 0.000 1.240 496 Y CA -0.391 57.281 58.100 -0.714 0.000 1.365 496 Y CB 0.546 38.219 38.460 -1.311 0.000 1.289 496 Y HN 0.432 nan 8.280 nan 0.000 0.548 497 M N 1.819 121.116 119.600 -0.505 0.000 2.537 497 M HA 0.642 5.128 4.480 0.010 0.000 0.324 497 M C -0.591 175.697 176.300 -0.021 0.000 1.187 497 M CA -0.969 54.073 55.300 -0.430 0.000 0.993 497 M CB 1.577 33.672 32.600 -0.841 0.000 1.666 497 M HN 0.653 nan 8.290 nan 0.000 0.461 498 A N 2.431 125.399 122.820 0.246 0.000 2.353 498 A HA 0.798 5.123 4.320 0.010 0.000 0.299 498 A C -1.127 176.506 177.584 0.081 0.000 1.089 498 A CA -0.474 51.691 52.037 0.213 0.000 0.736 498 A CB 0.651 20.008 19.000 0.594 0.000 1.195 498 A HN 1.071 nan 8.150 nan 0.000 0.447 499 H N -1.287 117.496 119.070 -0.479 0.000 3.003 499 H HA 0.552 5.114 4.556 0.010 0.000 0.327 499 H C -0.687 174.467 175.328 -0.291 0.000 1.353 499 H CA -0.689 55.232 56.048 -0.213 0.000 1.142 499 H CB 0.382 30.123 29.762 -0.035 0.000 1.864 499 H HN 0.809 nan 8.280 nan 0.000 0.529 500 C N 2.000 121.472 119.300 0.287 0.000 2.653 500 C HA 0.086 4.551 4.460 0.010 0.000 0.421 500 C C 1.191 176.458 174.990 0.462 0.000 1.334 500 C CA 0.054 59.325 59.018 0.420 0.000 1.885 500 C CB -0.877 27.203 27.740 0.567 0.000 2.645 500 C HN 0.995 nan 8.230 nan 0.000 0.601 501 H N 4.024 123.282 119.070 0.313 0.000 2.517 501 H HA 0.200 4.762 4.556 0.010 0.000 0.282 501 H C 0.425 175.887 175.328 0.223 0.000 1.023 501 H CA 0.115 56.354 56.048 0.318 0.000 1.169 501 H CB 0.092 30.021 29.762 0.278 0.000 1.454 501 H HN 0.691 nan 8.280 nan 0.000 0.556 502 L N 2.070 123.464 121.223 0.286 0.000 2.515 502 L HA 0.021 4.367 4.340 0.010 0.000 0.281 502 L C 0.934 177.860 176.870 0.093 0.000 1.131 502 L CA -0.231 54.672 54.840 0.105 0.000 0.905 502 L CB 0.216 42.209 42.059 -0.109 0.000 1.246 502 L HN 0.241 nan 8.230 nan 0.000 0.463 503 L N 2.912 124.188 121.223 0.088 0.000 2.131 503 L HA -0.186 4.160 4.340 0.010 0.000 0.210 503 L C 1.850 178.776 176.870 0.093 0.000 1.092 503 L CA 0.904 55.770 54.840 0.042 0.000 0.759 503 L CB -0.264 41.796 42.059 0.001 0.000 0.903 503 L HN 0.646 nan 8.230 nan 0.000 0.435 504 E N -0.850 119.423 120.200 0.122 0.000 2.204 504 E HA -0.152 4.204 4.350 0.010 0.000 0.194 504 E C 1.961 178.720 176.600 0.265 0.000 0.989 504 E CA 0.874 57.377 56.400 0.171 0.000 0.824 504 E CB -0.223 29.570 29.700 0.154 0.000 0.756 504 E HN 0.554 nan 8.360 nan 0.000 0.477 505 H N -0.192 118.977 119.070 0.165 0.000 2.326 505 H HA -0.062 4.500 4.556 0.010 0.000 0.301 505 H C 2.108 177.535 175.328 0.165 0.000 1.081 505 H CA 1.056 57.216 56.048 0.188 0.000 1.334 505 H CB 0.168 30.084 29.762 0.258 0.000 1.385 505 H HN 0.200 nan 8.280 nan 0.000 0.504 506 E N 0.905 121.275 120.200 0.283 0.000 2.086 506 E HA -0.237 4.119 4.350 0.010 0.000 0.200 506 E C 1.218 177.875 176.600 0.095 0.000 1.012 506 E CA 1.711 58.191 56.400 0.133 0.000 0.812 506 E CB 0.034 29.725 29.700 -0.015 0.000 0.743 506 E HN 0.408 nan 8.360 nan 0.000 0.453 507 D N -0.524 119.941 120.400 0.108 0.000 2.348 507 D HA -0.061 4.585 4.640 0.010 0.000 0.216 507 D C 1.081 177.461 176.300 0.134 0.000 0.970 507 D CA 1.378 55.441 54.000 0.105 0.000 0.889 507 D CB 0.234 41.096 40.800 0.103 0.000 0.912 507 D HN 0.305 nan 8.370 nan 0.000 0.524 508 T N -3.986 110.666 114.554 0.163 0.000 3.296 508 T HA 0.509 4.865 4.350 0.010 0.000 0.285 508 T C 1.217 176.012 174.700 0.159 0.000 1.014 508 T CA 0.116 62.298 62.100 0.135 0.000 0.920 508 T CB 0.876 69.844 68.868 0.167 0.000 1.143 508 T HN 0.077 nan 8.240 nan 0.000 0.522 509 G N 1.742 110.666 108.800 0.207 0.000 2.296 509 G HA2 -0.187 3.779 3.960 0.010 0.000 0.188 509 G HA3 -0.187 3.779 3.960 0.010 0.000 0.188 509 G C 0.182 175.230 174.900 0.248 0.000 1.000 509 G CA -0.140 45.117 45.100 0.262 0.000 0.672 509 G HN 0.539 nan 8.290 nan 0.000 0.483 510 M N 1.383 121.112 119.600 0.215 0.000 3.596 510 M HA 0.734 5.220 4.480 0.010 0.000 0.219 510 M C 0.033 176.496 176.300 0.272 0.000 1.471 510 M CA 0.256 55.693 55.300 0.229 0.000 1.644 510 M CB -0.350 32.387 32.600 0.228 0.000 1.083 510 M HN 0.400 nan 8.290 nan 0.000 0.579 511 M N 3.189 122.938 119.600 0.249 0.000 2.471 511 M HA 0.535 5.021 4.480 0.010 0.000 0.284 511 M C -2.166 174.316 176.300 0.303 0.000 1.203 511 M CA -0.880 54.528 55.300 0.180 0.000 0.915 511 M CB 1.882 34.346 32.600 -0.227 0.000 1.734 511 M HN 0.350 nan 8.290 nan 0.000 0.485 512 L N 1.458 122.859 121.223 0.296 0.000 2.333 512 L HA 1.106 5.452 4.340 0.010 0.000 0.263 512 L C -0.338 176.703 176.870 0.284 0.000 1.014 512 L CA -0.465 54.578 54.840 0.340 0.000 0.820 512 L CB 1.508 43.700 42.059 0.220 0.000 1.352 512 L HN 0.644 nan 8.230 nan 0.000 0.421 513 G N 0.556 109.520 108.800 0.274 0.000 2.389 513 G HA2 0.673 4.639 3.960 0.010 0.000 0.317 513 G HA3 0.673 4.639 3.960 0.010 0.000 0.317 513 G C -1.203 173.690 174.900 -0.012 0.000 1.137 513 G CA -0.424 44.746 45.100 0.117 0.000 0.870 513 G HN 0.854 nan 8.290 nan 0.000 0.496 514 F N -0.240 119.571 119.950 -0.231 0.000 2.613 514 F HA 0.794 5.327 4.527 0.009 0.000 0.310 514 F C -0.020 175.681 175.800 -0.166 0.000 1.085 514 F CA -1.352 56.425 58.000 -0.371 0.000 0.945 514 F CB 1.304 39.925 39.000 -0.633 0.000 1.298 514 F HN 0.638 nan 8.300 nan 0.000 0.455 515 T N 0.051 114.570 114.554 -0.057 0.000 2.944 515 T HA 0.863 5.219 4.350 0.010 0.000 0.284 515 T C -0.644 174.089 174.700 0.055 0.000 1.010 515 T CA -0.631 61.406 62.100 -0.106 0.000 1.025 515 T CB 1.811 70.643 68.868 -0.061 0.000 1.079 515 T HN 0.703 nan 8.240 nan 0.000 0.516 516 V N 0.000 119.907 119.914 -0.012 0.000 2.409 516 V HA 0.000 4.126 4.120 0.010 0.000 0.244 516 V CA 0.000 62.364 62.300 0.107 0.000 1.235 516 V CB 0.000 31.930 31.823 0.178 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556