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 2ea7_1_A DATA FIRST_RESID 13 DATA SEQUENCE VSVSSGKNNP FYFNSDRWFR TLYRNEWGHI RVLQRFDQRS KQMQNLENYR DATA SEQUENCE VVEFKSKPNT LLLPHHADAD FLLVVLNGTA VLTLVNPDSR DSYILEQGHA DATA SEQUENCE QKIPAGTTFF LVNPDDNENL RIIKLAIPVN NPHRFQDFFL SSTEAQQSYL DATA SEQUENCE RGFSKNILEA SFDSDFKEIN RVLFGXXXXX XXXXESREEG VIVELKREQI DATA SEQUENCE QELMKHAKSS SRKELSSQDE PFNLRNSKPI YSNKFGRWYE MTPEKNPQLK DATA SEQUENCE DLDVFISSVD MKEGALLLPH YSSKAIVIMV INEGEAKIEL VGLSDQQQQK DATA SEQUENCE QQEESLEVQR YRAELSEDDV FVIPAAYPVA INATSNLNFF AFGINAENNR DATA SEQUENCE RNFLAGGKDN VMSEIPTEVL EVSFPASGKK VEKLIKKQSE SHFVDAQPE 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 13 V HA 0.000 nan 4.120 nan 0.000 0.244 13 V C 0.000 176.065 176.094 -0.049 0.000 1.182 13 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 13 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 14 S N 0.109 115.764 115.700 -0.075 0.000 2.378 14 S HA -0.176 4.294 4.470 -0.000 0.000 0.240 14 S C 0.021 174.552 174.600 -0.114 0.000 1.229 14 S CA 1.643 59.790 58.200 -0.090 0.000 1.607 14 S CB -0.599 62.568 63.200 -0.055 0.000 2.074 14 S HN 1.422 nan 8.310 nan 0.000 0.620 15 V N 2.055 121.911 119.914 -0.097 0.000 2.498 15 V HA 0.481 4.600 4.120 -0.000 0.000 0.283 15 V C -0.473 175.586 176.094 -0.060 0.000 1.015 15 V CA -0.434 61.816 62.300 -0.083 0.000 0.867 15 V CB 1.815 33.616 31.823 -0.038 0.000 1.025 15 V HN 0.273 nan 8.190 nan 0.000 0.441 16 S N 3.320 118.968 115.700 -0.087 0.000 2.462 16 S HA 0.843 5.313 4.470 -0.000 0.000 0.294 16 S C 0.074 174.747 174.600 0.121 0.000 1.144 16 S CA -0.541 57.670 58.200 0.018 0.000 1.088 16 S CB 1.716 64.938 63.200 0.035 0.000 1.009 16 S HN 0.956 nan 8.310 nan 0.000 0.484 17 S N 1.600 117.374 115.700 0.123 0.000 2.651 17 S HA 0.953 5.423 4.470 -0.000 0.000 0.279 17 S C 0.402 175.102 174.600 0.165 0.000 1.148 17 S CA -0.299 57.991 58.200 0.150 0.000 0.837 17 S CB 1.031 64.290 63.200 0.099 0.000 1.138 17 S HN 1.485 nan 8.310 nan 0.000 0.478 18 G N 2.279 111.212 108.800 0.221 0.000 2.574 18 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.286 18 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.286 18 G C 0.568 175.597 174.900 0.215 0.000 1.212 18 G CA 0.747 45.993 45.100 0.245 0.000 0.979 18 G HN 1.571 nan 8.290 nan 0.000 0.557 19 K N 0.833 121.334 120.400 0.167 0.000 2.515 19 K HA 0.044 4.364 4.320 -0.000 0.000 0.196 19 K C 1.649 178.296 176.600 0.077 0.000 1.038 19 K CA 1.915 58.288 56.287 0.143 0.000 0.967 19 K CB -0.196 32.383 32.500 0.132 0.000 0.780 19 K HN 0.375 nan 8.250 nan 0.000 0.483 20 N N 0.874 119.628 118.700 0.091 0.000 2.463 20 N HA -0.069 4.670 4.740 -0.000 0.000 0.181 20 N C -0.288 175.292 175.510 0.117 0.000 1.078 20 N CA 0.358 53.458 53.050 0.082 0.000 0.902 20 N CB 0.159 38.696 38.487 0.084 0.000 0.970 20 N HN 0.177 nan 8.380 nan 0.000 0.451 21 N N 1.222 119.994 118.700 0.120 0.000 2.707 21 N HA 0.174 4.914 4.740 -0.000 0.000 0.235 21 N C -1.995 173.404 175.510 -0.186 0.000 1.028 21 N CA -2.191 50.953 53.050 0.156 0.000 0.906 21 N CB 1.105 39.782 38.487 0.317 0.000 1.131 21 N HN 0.000 nan 8.380 nan 0.000 0.509 22 P HA -0.078 nan 4.420 nan 0.000 0.225 22 P C 0.639 177.304 177.300 -1.059 0.000 1.148 22 P CA 0.845 63.441 63.100 -0.839 0.000 0.779 22 P CB 0.017 31.214 31.700 -0.838 0.000 0.780 23 F N -1.764 117.866 119.950 -0.534 0.000 2.743 23 F HA 0.117 4.644 4.527 -0.001 0.000 0.297 23 F C 1.454 176.802 175.800 -0.753 0.000 1.131 23 F CA -0.274 57.341 58.000 -0.640 0.000 1.426 23 F CB -0.933 37.578 39.000 -0.816 0.000 1.116 23 F HN -0.115 nan 8.300 nan 0.000 0.583 24 Y N 0.262 120.233 120.300 -0.549 0.000 2.341 24 Y HA 0.415 4.964 4.550 -0.000 0.000 0.340 24 Y C -1.105 174.569 175.900 -0.376 0.000 0.997 24 Y CA -1.110 56.886 58.100 -0.174 0.000 1.149 24 Y CB 0.292 38.846 38.460 0.157 0.000 1.171 24 Y HN -0.140 nan 8.280 nan 0.000 0.494 25 F N 6.114 125.791 119.950 -0.454 0.000 2.363 25 F HA 0.186 4.713 4.527 -0.000 0.000 0.366 25 F C 0.252 175.850 175.800 -0.337 0.000 1.083 25 F CA -0.916 56.775 58.000 -0.516 0.000 1.176 25 F CB 0.321 39.147 39.000 -0.291 0.000 1.432 25 F HN 0.576 nan 8.300 nan 0.000 0.482 26 N N 1.500 119.960 118.700 -0.400 0.000 2.411 26 N HA -0.105 4.634 4.740 -0.000 0.000 0.261 26 N C 1.312 177.003 175.510 0.302 0.000 1.248 26 N CA 0.635 53.636 53.050 -0.083 0.000 0.885 26 N CB 1.168 39.662 38.487 0.011 0.000 1.062 26 N HN 0.628 nan 8.380 nan 0.000 0.471 27 S N 2.542 118.460 115.700 0.362 0.000 2.419 27 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 27 S C 0.688 175.480 174.600 0.320 0.000 1.016 27 S CA 0.945 59.425 58.200 0.466 0.000 0.974 27 S CB 0.118 63.472 63.200 0.257 0.000 0.786 27 S HN 0.600 nan 8.310 nan 0.000 0.492 28 D N 0.593 121.103 120.400 0.184 0.000 2.328 28 D HA 0.202 4.842 4.640 -0.000 0.000 0.221 28 D C 1.694 178.006 176.300 0.021 0.000 1.072 28 D CA 0.281 54.331 54.000 0.083 0.000 0.850 28 D CB 0.349 41.182 40.800 0.055 0.000 0.922 28 D HN 0.456 nan 8.370 nan 0.000 0.516 29 R N -1.185 119.323 120.500 0.013 0.000 2.470 29 R HA 0.116 4.456 4.340 -0.000 0.000 0.210 29 R C 0.485 176.507 176.300 -0.462 0.000 0.873 29 R CA 0.311 56.256 56.100 -0.259 0.000 1.015 29 R CB -0.285 29.801 30.300 -0.357 0.000 1.348 29 R HN -0.027 nan 8.270 nan 0.000 0.650 30 W N -0.384 120.933 121.300 0.028 0.000 3.132 30 W HA 0.443 5.103 4.660 -0.000 0.000 0.364 30 W C -0.655 175.782 176.519 -0.137 0.000 1.129 30 W CA -0.547 56.773 57.345 -0.043 0.000 1.815 30 W CB 0.367 29.817 29.460 -0.016 0.000 1.099 30 W HN -0.204 nan 8.180 nan 0.000 0.605 31 F N 1.073 121.097 119.950 0.124 0.000 2.421 31 F HA 0.445 4.972 4.527 -0.000 0.000 0.337 31 F C 0.736 176.540 175.800 0.007 0.000 1.105 31 F CA -1.126 56.919 58.000 0.075 0.000 1.049 31 F CB 1.075 40.111 39.000 0.060 0.000 1.139 31 F HN -0.405 nan 8.300 nan 0.000 0.479 32 R N 1.499 122.112 120.500 0.188 0.000 2.338 32 R HA 0.399 4.738 4.340 -0.000 0.000 0.317 32 R C -0.961 175.399 176.300 0.100 0.000 0.968 32 R CA -0.450 55.702 56.100 0.086 0.000 0.849 32 R CB 1.134 31.456 30.300 0.037 0.000 1.128 32 R HN 0.652 nan 8.270 nan 0.000 0.448 33 T N 5.898 120.474 114.554 0.037 0.000 2.779 33 T HA 0.147 4.497 4.350 -0.000 0.000 0.296 33 T C 1.410 176.138 174.700 0.046 0.000 0.938 33 T CA -0.217 61.895 62.100 0.021 0.000 1.119 33 T CB 0.755 69.589 68.868 -0.057 0.000 0.891 33 T HN 0.533 nan 8.240 nan 0.000 0.526 34 L N 2.361 123.647 121.223 0.106 0.000 2.168 34 L HA 0.277 4.617 4.340 -0.000 0.000 0.203 34 L C 0.184 177.164 176.870 0.185 0.000 1.078 34 L CA 0.688 55.606 54.840 0.130 0.000 0.780 34 L CB 0.115 42.283 42.059 0.182 0.000 0.939 34 L HN 0.605 nan 8.230 nan 0.000 0.451 35 Y N -0.234 120.098 120.300 0.053 0.000 2.521 35 Y HA 0.538 5.088 4.550 -0.000 0.000 0.332 35 Y C -0.984 174.940 175.900 0.040 0.000 1.121 35 Y CA -1.395 56.715 58.100 0.017 0.000 1.037 35 Y CB 1.280 39.732 38.460 -0.012 0.000 1.330 35 Y HN -0.094 nan 8.280 nan 0.000 0.452 36 R N 4.703 124.560 120.500 -1.071 0.000 2.536 36 R HA 0.485 4.825 4.340 -0.000 0.000 0.269 36 R C -1.935 173.886 176.300 -0.799 0.000 1.113 36 R CA -0.453 55.245 56.100 -0.669 0.000 0.948 36 R CB 1.089 31.206 30.300 -0.305 0.000 1.237 36 R HN 0.957 nan 8.270 nan 0.000 0.441 37 N N 1.336 119.743 118.700 -0.489 0.000 3.316 37 N HA 0.175 4.915 4.740 -0.000 0.000 0.300 37 N C -0.424 174.861 175.510 -0.374 0.000 1.567 37 N CA -0.726 52.089 53.050 -0.392 0.000 0.821 37 N CB 0.335 38.667 38.487 -0.258 0.000 1.748 37 N HN 0.435 nan 8.380 nan 0.000 0.603 38 E N -0.933 118.889 120.200 -0.631 0.000 2.516 38 E HA 0.101 4.450 4.350 -0.000 0.000 0.199 38 E C 0.040 176.314 176.600 -0.543 0.000 1.069 38 E CA 0.803 56.758 56.400 -0.740 0.000 0.876 38 E CB -0.387 28.642 29.700 -1.119 0.000 0.843 38 E HN 0.625 nan 8.360 nan 0.000 0.530 39 W N -0.218 121.073 121.300 -0.014 0.000 3.103 39 W HA 0.455 5.115 4.660 -0.000 0.000 0.325 39 W C 0.880 177.360 176.519 -0.065 0.000 1.170 39 W CA -0.104 57.232 57.345 -0.016 0.000 1.712 39 W CB 0.936 30.411 29.460 0.025 0.000 1.068 39 W HN 0.063 nan 8.180 nan 0.000 0.592 40 G N 0.312 109.144 108.800 0.054 0.000 2.343 40 G HA2 0.338 4.297 3.960 -0.000 0.000 0.289 40 G HA3 0.338 4.297 3.960 -0.000 0.000 0.289 40 G C -1.881 172.946 174.900 -0.121 0.000 1.295 40 G CA -0.692 44.314 45.100 -0.157 0.000 0.869 40 G HN 0.247 nan 8.290 nan 0.000 0.522 41 H N -1.995 116.966 119.070 -0.181 0.000 3.014 41 H HA 0.794 5.350 4.556 -0.000 0.000 0.337 41 H C -1.391 173.928 175.328 -0.015 0.000 1.320 41 H CA -1.228 54.765 56.048 -0.092 0.000 1.128 41 H CB 1.101 30.784 29.762 -0.131 0.000 1.862 41 H HN 0.692 nan 8.280 nan 0.000 0.536 42 I N 1.647 122.434 120.570 0.361 0.000 2.478 42 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 42 I C -0.694 175.598 176.117 0.290 0.000 1.042 42 I CA -0.639 60.893 61.300 0.388 0.000 1.067 42 I CB 1.836 40.097 38.000 0.435 0.000 1.233 42 I HN 0.442 nan 8.210 nan 0.000 0.431 43 R N 4.586 125.255 120.500 0.282 0.000 2.750 43 R HA 0.811 5.151 4.340 -0.000 0.000 0.281 43 R C -1.379 175.175 176.300 0.422 0.000 0.972 43 R CA -0.946 55.313 56.100 0.265 0.000 0.912 43 R CB 3.169 33.555 30.300 0.143 0.000 1.187 43 R HN 0.276 nan 8.270 nan 0.000 0.464 44 V N 3.253 123.397 119.914 0.384 0.000 2.555 44 V HA 0.287 4.407 4.120 -0.000 0.000 0.302 44 V C -0.390 175.784 176.094 0.133 0.000 1.038 44 V CA -0.965 61.520 62.300 0.309 0.000 0.887 44 V CB 1.828 33.750 31.823 0.165 0.000 0.991 44 V HN 0.520 nan 8.190 nan 0.000 0.434 45 L N 4.223 125.355 121.223 -0.151 0.000 2.426 45 L HA 0.332 4.672 4.340 -0.000 0.000 0.271 45 L C 0.622 177.267 176.870 -0.375 0.000 1.169 45 L CA 0.425 54.865 54.840 -0.668 0.000 0.836 45 L CB 1.062 42.584 42.059 -0.894 0.000 1.112 45 L HN 0.919 nan 8.230 nan 0.000 0.465 46 Q N 3.995 123.653 119.800 -0.237 0.000 2.474 46 Q HA 0.134 4.474 4.340 -0.000 0.000 0.256 46 Q C -0.515 175.327 176.000 -0.262 0.000 1.048 46 Q CA 0.127 55.882 55.803 -0.079 0.000 0.922 46 Q CB 0.423 29.294 28.738 0.222 0.000 1.288 46 Q HN 0.598 nan 8.270 nan 0.000 0.484 47 R N 1.640 122.041 120.500 -0.164 0.000 2.585 47 R HA 0.003 4.342 4.340 -0.000 0.000 0.275 47 R C 0.329 176.530 176.300 -0.165 0.000 1.018 47 R CA 0.012 55.992 56.100 -0.199 0.000 1.072 47 R CB 0.152 30.401 30.300 -0.086 0.000 0.953 47 R HN 0.668 nan 8.270 nan 0.000 0.419 48 F N 1.618 121.556 119.950 -0.020 0.000 2.113 48 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 48 F C 2.302 178.104 175.800 0.004 0.000 1.103 48 F CA 1.527 59.533 58.000 0.009 0.000 1.248 48 F CB -0.372 38.603 39.000 -0.042 0.000 0.999 48 F HN 0.632 nan 8.300 nan 0.000 0.475 49 D N 0.223 120.735 120.400 0.187 0.000 2.218 49 D HA -0.211 4.429 4.640 -0.000 0.000 0.204 49 D C 1.549 177.850 176.300 0.002 0.000 0.976 49 D CA 1.101 55.146 54.000 0.076 0.000 0.853 49 D CB -0.859 39.972 40.800 0.052 0.000 0.939 49 D HN 0.419 nan 8.370 nan 0.000 0.481 50 Q N -0.199 119.589 119.800 -0.020 0.000 2.369 50 Q HA 0.043 4.383 4.340 -0.000 0.000 0.206 50 Q C 2.060 178.029 176.000 -0.051 0.000 0.963 50 Q CA 0.538 56.318 55.803 -0.040 0.000 0.894 50 Q CB 0.132 28.850 28.738 -0.033 0.000 0.965 50 Q HN 0.376 nan 8.270 nan 0.000 0.475 51 R N -0.564 119.885 120.500 -0.084 0.000 2.189 51 R HA 0.150 4.490 4.340 -0.000 0.000 0.203 51 R C 0.611 176.785 176.300 -0.209 0.000 1.012 51 R CA 0.336 56.322 56.100 -0.191 0.000 1.015 51 R CB 0.698 30.772 30.300 -0.378 0.000 0.938 51 R HN -0.101 nan 8.270 nan 0.000 0.472 52 S N -0.482 115.126 115.700 -0.152 0.000 2.542 52 S HA 0.195 4.665 4.470 -0.000 0.000 0.276 52 S C -0.105 174.467 174.600 -0.048 0.000 1.148 52 S CA -0.760 57.352 58.200 -0.147 0.000 0.886 52 S CB 1.494 64.504 63.200 -0.318 0.000 1.109 52 S HN -0.120 nan 8.310 nan 0.000 0.458 53 K N 2.482 122.873 120.400 -0.015 0.000 2.362 53 K HA -0.003 4.317 4.320 -0.000 0.000 0.200 53 K C 1.395 178.022 176.600 0.044 0.000 1.046 53 K CA 1.143 57.442 56.287 0.020 0.000 0.952 53 K CB -0.179 32.338 32.500 0.028 0.000 0.753 53 K HN 0.684 nan 8.250 nan 0.000 0.466 54 Q N -0.608 119.230 119.800 0.064 0.000 2.482 54 Q HA 0.121 4.461 4.340 -0.000 0.000 0.209 54 Q C 1.009 177.047 176.000 0.063 0.000 0.961 54 Q CA 0.500 56.368 55.803 0.109 0.000 0.945 54 Q CB 0.162 29.051 28.738 0.252 0.000 1.012 54 Q HN 0.212 nan 8.270 nan 0.000 0.515 55 M N -0.778 118.852 119.600 0.049 0.000 2.603 55 M HA 0.073 4.552 4.480 -0.000 0.000 0.380 55 M C 0.905 177.236 176.300 0.052 0.000 1.158 55 M CA -0.052 55.266 55.300 0.031 0.000 0.921 55 M CB 0.851 33.493 32.600 0.070 0.000 1.417 55 M HN -0.008 nan 8.290 nan 0.000 0.523 56 Q N 1.688 121.517 119.800 0.049 0.000 2.135 56 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 56 Q C 1.199 177.249 176.000 0.084 0.000 0.981 56 Q CA 1.856 57.697 55.803 0.064 0.000 0.856 56 Q CB -0.013 28.756 28.738 0.052 0.000 0.902 56 Q HN 0.343 nan 8.270 nan 0.000 0.425 57 N N -0.446 118.291 118.700 0.062 0.000 2.515 57 N HA 0.024 4.764 4.740 -0.000 0.000 0.191 57 N C 0.100 175.684 175.510 0.124 0.000 1.182 57 N CA 0.366 53.464 53.050 0.080 0.000 0.879 57 N CB 0.207 38.722 38.487 0.047 0.000 0.984 57 N HN 0.341 nan 8.380 nan 0.000 0.453 58 L N 0.310 121.608 121.223 0.124 0.000 2.728 58 L HA 0.109 4.449 4.340 -0.000 0.000 0.238 58 L C 1.812 178.907 176.870 0.374 0.000 1.143 58 L CA 0.027 54.985 54.840 0.197 0.000 0.937 58 L CB 0.127 42.113 42.059 -0.121 0.000 1.225 58 L HN 0.192 nan 8.230 nan 0.000 0.507 59 E N 0.084 120.452 120.200 0.279 0.000 2.209 59 E HA -0.285 4.064 4.350 -0.000 0.000 0.196 59 E C 1.285 178.062 176.600 0.295 0.000 0.993 59 E CA 1.606 58.184 56.400 0.297 0.000 0.819 59 E CB -0.240 29.634 29.700 0.291 0.000 0.745 59 E HN 0.344 nan 8.360 nan 0.000 0.477 60 N N -0.533 118.248 118.700 0.135 0.000 2.295 60 N HA 0.041 4.781 4.740 -0.000 0.000 0.221 60 N C -1.479 173.855 175.510 -0.293 0.000 1.129 60 N CA -0.127 52.865 53.050 -0.097 0.000 0.836 60 N CB 0.093 38.435 38.487 -0.242 0.000 1.040 60 N HN 0.120 nan 8.380 nan 0.000 0.494 61 Y N -0.345 120.054 120.300 0.166 0.000 2.425 61 Y HA 0.593 5.142 4.550 -0.000 0.000 0.344 61 Y C 0.049 176.105 175.900 0.259 0.000 0.969 61 Y CA -1.023 57.182 58.100 0.175 0.000 1.052 61 Y CB 1.377 39.919 38.460 0.136 0.000 1.215 61 Y HN -0.189 nan 8.280 nan 0.000 0.451 62 R N 1.474 122.178 120.500 0.341 0.000 2.795 62 R HA 0.752 5.092 4.340 -0.000 0.000 0.275 62 R C -1.627 174.813 176.300 0.234 0.000 0.981 62 R CA -1.213 55.025 56.100 0.230 0.000 0.917 62 R CB 2.310 32.794 30.300 0.307 0.000 1.202 62 R HN 0.461 nan 8.270 nan 0.000 0.469 63 V N 1.796 121.793 119.914 0.138 0.000 2.495 63 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 63 V C -0.306 175.967 176.094 0.299 0.000 1.031 63 V CA -0.802 61.624 62.300 0.210 0.000 0.871 63 V CB 2.215 34.177 31.823 0.231 0.000 0.988 63 V HN 0.392 nan 8.190 nan 0.000 0.432 64 V N 4.079 124.186 119.914 0.322 0.000 2.555 64 V HA 0.502 4.622 4.120 -0.000 0.000 0.302 64 V C -0.301 175.993 176.094 0.333 0.000 1.038 64 V CA -0.659 61.856 62.300 0.359 0.000 0.887 64 V CB 2.007 33.997 31.823 0.278 0.000 0.991 64 V HN 0.908 nan 8.190 nan 0.000 0.434 65 E N 3.134 123.529 120.200 0.325 0.000 2.176 65 E HA 0.503 4.853 4.350 -0.000 0.000 0.267 65 E C -1.666 175.081 176.600 0.246 0.000 0.893 65 E CA -0.465 56.048 56.400 0.188 0.000 0.761 65 E CB 2.330 31.967 29.700 -0.104 0.000 1.133 65 E HN 0.548 nan 8.360 nan 0.000 0.409 66 F N 3.487 123.478 119.950 0.068 0.000 2.520 66 F HA 0.518 5.045 4.527 -0.000 0.000 0.322 66 F C -1.029 174.737 175.800 -0.057 0.000 1.103 66 F CA -0.616 57.410 58.000 0.042 0.000 0.926 66 F CB 1.183 40.221 39.000 0.063 0.000 1.154 66 F HN 0.192 nan 8.300 nan 0.000 0.453 67 K N 4.051 123.782 120.400 -1.115 0.000 2.525 67 K HA 0.627 4.947 4.320 -0.000 0.000 0.254 67 K C -1.860 174.081 176.600 -1.098 0.000 0.934 67 K CA -0.543 55.184 56.287 -0.934 0.000 0.802 67 K CB 1.826 33.893 32.500 -0.721 0.000 1.295 67 K HN 0.815 nan 8.250 nan 0.000 0.433 68 S N 2.470 117.779 115.700 -0.651 0.000 2.546 68 S HA 0.489 4.959 4.470 -0.000 0.000 0.274 68 S C -0.758 173.783 174.600 -0.099 0.000 1.121 68 S CA -1.094 56.910 58.200 -0.327 0.000 0.887 68 S CB 1.751 64.872 63.200 -0.132 0.000 1.094 68 S HN 0.597 nan 8.310 nan 0.000 0.474 69 K N 0.832 121.234 120.400 0.003 0.000 2.136 69 K HA 0.377 4.697 4.320 -0.000 0.000 0.237 69 K C -2.547 174.067 176.600 0.024 0.000 1.048 69 K CA -1.762 54.548 56.287 0.039 0.000 0.880 69 K CB -0.225 32.353 32.500 0.130 0.000 1.105 69 K HN 0.386 nan 8.250 nan 0.000 0.507 70 P HA -0.047 nan 4.420 nan 0.000 0.270 70 P C -0.916 176.364 177.300 -0.034 0.000 1.223 70 P CA 0.210 63.307 63.100 -0.005 0.000 0.785 70 P CB 0.292 31.986 31.700 -0.010 0.000 0.923 71 N N -1.433 117.253 118.700 -0.023 0.000 2.714 71 N HA -0.136 4.604 4.740 -0.000 0.000 0.252 71 N C -0.225 175.248 175.510 -0.061 0.000 1.014 71 N CA 1.293 54.318 53.050 -0.042 0.000 0.735 71 N CB -1.602 36.839 38.487 -0.077 0.000 0.924 71 N HN 0.556 nan 8.380 nan 0.000 0.540 72 T N -2.506 112.049 114.554 0.002 0.000 2.950 72 T HA 0.767 5.117 4.350 -0.000 0.000 0.288 72 T C -0.076 174.686 174.700 0.102 0.000 1.035 72 T CA -1.042 61.075 62.100 0.029 0.000 1.028 72 T CB 2.785 71.709 68.868 0.093 0.000 1.109 72 T HN 0.176 nan 8.240 nan 0.000 0.514 73 L N 1.426 122.721 121.223 0.120 0.000 2.464 73 L HA 0.712 5.051 4.340 -0.000 0.000 0.266 73 L C -1.676 175.311 176.870 0.195 0.000 0.965 73 L CA -1.075 53.858 54.840 0.155 0.000 0.833 73 L CB 1.926 44.031 42.059 0.076 0.000 1.296 73 L HN 0.786 nan 8.230 nan 0.000 0.405 74 L N 5.528 126.898 121.223 0.245 0.000 2.260 74 L HA 0.500 4.840 4.340 -0.000 0.000 0.289 74 L C -0.630 176.389 176.870 0.248 0.000 1.057 74 L CA 0.015 55.001 54.840 0.244 0.000 0.811 74 L CB 0.628 42.801 42.059 0.190 0.000 1.184 74 L HN 0.645 nan 8.230 nan 0.000 0.429 75 L N 7.102 128.457 121.223 0.219 0.000 2.483 75 L HA 0.215 4.555 4.340 -0.000 0.000 0.275 75 L C -1.697 175.385 176.870 0.353 0.000 1.220 75 L CA -1.666 53.306 54.840 0.220 0.000 0.833 75 L CB -0.150 42.009 42.059 0.166 0.000 1.102 75 L HN 0.545 nan 8.230 nan 0.000 0.490 76 P HA -0.014 nan 4.420 nan 0.000 0.262 76 P C -1.017 176.425 177.300 0.237 0.000 1.182 76 P CA 0.706 63.968 63.100 0.270 0.000 0.761 76 P CB 0.326 32.157 31.700 0.219 0.000 0.795 77 H N 0.644 119.608 119.070 -0.176 0.000 2.935 77 H HA 0.413 4.969 4.556 -0.000 0.000 0.297 77 H C -1.200 174.051 175.328 -0.128 0.000 1.423 77 H CA -0.704 55.180 56.048 -0.273 0.000 1.161 77 H CB 1.042 30.127 29.762 -1.128 0.000 1.841 77 H HN 0.673 nan 8.280 nan 0.000 0.506 78 H N 0.491 119.482 119.070 -0.132 0.000 2.977 78 H HA 0.882 5.438 4.556 -0.000 0.000 0.350 78 H C -1.596 173.836 175.328 0.174 0.000 1.238 78 H CA -0.597 55.433 56.048 -0.029 0.000 1.124 78 H CB 1.955 31.725 29.762 0.013 0.000 1.866 78 H HN 0.924 nan 8.280 nan 0.000 0.550 79 A N 1.027 123.965 122.820 0.196 0.000 2.498 79 A HA 0.298 4.618 4.320 -0.000 0.000 0.298 79 A C -0.754 176.885 177.584 0.091 0.000 1.075 79 A CA -0.422 51.739 52.037 0.206 0.000 0.714 79 A CB 1.344 20.509 19.000 0.274 0.000 1.299 79 A HN 0.807 nan 8.150 nan 0.000 0.407 80 D N 0.557 121.065 120.400 0.180 0.000 3.085 80 D HA 0.477 5.117 4.640 -0.000 0.000 0.243 80 D C -0.045 176.221 176.300 -0.057 0.000 1.232 80 D CA 0.545 54.590 54.000 0.076 0.000 0.913 80 D CB -0.031 40.865 40.800 0.159 0.000 1.108 80 D HN 0.897 nan 8.370 nan 0.000 0.468 81 A N 0.329 122.962 122.820 -0.312 0.000 2.566 81 A HA 0.385 4.705 4.320 -0.000 0.000 0.297 81 A C -1.236 175.885 177.584 -0.771 0.000 1.059 81 A CA -0.953 50.769 52.037 -0.524 0.000 0.691 81 A CB 1.620 20.185 19.000 -0.725 0.000 1.282 81 A HN 0.087 nan 8.150 nan 0.000 0.401 82 D N 0.728 120.829 120.400 -0.497 0.000 2.345 82 D HA 0.540 5.180 4.640 -0.000 0.000 0.247 82 D C -0.970 175.097 176.300 -0.387 0.000 1.108 82 D CA 0.707 54.484 54.000 -0.372 0.000 0.894 82 D CB 0.262 40.952 40.800 -0.184 0.000 1.203 82 D HN 0.302 nan 8.370 nan 0.000 0.430 83 F N 2.214 122.075 119.950 -0.148 0.000 2.532 83 F HA 0.332 4.859 4.527 -0.000 0.000 0.321 83 F C -0.061 175.679 175.800 -0.101 0.000 1.089 83 F CA -1.353 56.553 58.000 -0.156 0.000 0.926 83 F CB 1.799 40.677 39.000 -0.203 0.000 1.168 83 F HN 0.096 nan 8.300 nan 0.000 0.459 84 L N 5.521 126.839 121.223 0.158 0.000 2.337 84 L HA 0.494 4.834 4.340 -0.000 0.000 0.269 84 L C -1.355 175.594 176.870 0.132 0.000 1.018 84 L CA -0.448 54.480 54.840 0.147 0.000 0.876 84 L CB 0.900 43.080 42.059 0.202 0.000 1.236 84 L HN 0.598 nan 8.230 nan 0.000 0.436 85 L N 5.567 126.806 121.223 0.027 0.000 2.305 85 L HA 0.709 5.049 4.340 -0.000 0.000 0.281 85 L C -1.055 175.779 176.870 -0.060 0.000 1.085 85 L CA -0.323 54.492 54.840 -0.042 0.000 0.813 85 L CB 1.263 43.234 42.059 -0.148 0.000 1.157 85 L HN 0.439 nan 8.230 nan 0.000 0.436 86 V N 5.356 125.223 119.914 -0.078 0.000 2.577 86 V HA 0.296 4.416 4.120 -0.000 0.000 0.303 86 V C -0.373 175.594 176.094 -0.212 0.000 1.042 86 V CA -0.724 61.432 62.300 -0.240 0.000 0.872 86 V CB 1.959 33.422 31.823 -0.601 0.000 0.998 86 V HN 0.456 nan 8.190 nan 0.000 0.423 87 V N 6.262 126.072 119.914 -0.173 0.000 2.353 87 V HA 0.238 4.358 4.120 -0.000 0.000 0.264 87 V C 1.067 177.087 176.094 -0.124 0.000 1.049 87 V CA 0.077 62.320 62.300 -0.095 0.000 0.896 87 V CB 0.964 32.760 31.823 -0.046 0.000 1.025 87 V HN 0.767 nan 8.190 nan 0.000 0.475 88 L N 3.226 124.385 121.223 -0.106 0.000 2.095 88 L HA 0.155 4.494 4.340 -0.000 0.000 0.204 88 L C 1.014 177.867 176.870 -0.028 0.000 1.080 88 L CA 1.076 55.864 54.840 -0.086 0.000 0.759 88 L CB 0.085 42.118 42.059 -0.043 0.000 0.914 88 L HN 0.620 nan 8.230 nan 0.000 0.439 89 N N -1.150 117.545 118.700 -0.009 0.000 2.324 89 N HA 0.424 5.164 4.740 -0.000 0.000 0.285 89 N C -0.348 175.167 175.510 0.008 0.000 1.076 89 N CA 0.818 53.870 53.050 0.002 0.000 0.864 89 N CB 2.438 40.931 38.487 0.009 0.000 1.632 89 N HN 0.240 nan 8.380 nan 0.000 0.478 90 G N 0.911 109.714 108.800 0.005 0.000 2.512 90 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.210 90 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.210 90 G C -1.327 173.573 174.900 0.001 0.000 1.295 90 G CA -0.434 44.671 45.100 0.009 0.000 0.934 90 G HN 0.618 nan 8.290 nan 0.000 0.554 91 T N 0.130 114.689 114.554 0.008 0.000 2.933 91 T HA 0.874 5.223 4.350 -0.000 0.000 0.305 91 T C -0.069 174.643 174.700 0.019 0.000 1.092 91 T CA 0.565 62.660 62.100 -0.007 0.000 1.008 91 T CB 1.695 70.552 68.868 -0.017 0.000 1.102 91 T HN 2.121 nan 8.240 nan 0.000 0.469 92 A N 1.593 124.417 122.820 0.007 0.000 2.498 92 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 92 A C -1.274 176.324 177.584 0.023 0.000 1.075 92 A CA -0.718 51.340 52.037 0.035 0.000 0.714 92 A CB 1.622 20.646 19.000 0.041 0.000 1.299 92 A HN 0.661 nan 8.150 nan 0.000 0.407 93 V N 2.320 122.263 119.914 0.048 0.000 2.304 93 V HA 0.368 4.488 4.120 -0.000 0.000 0.278 93 V C -0.701 175.412 176.094 0.031 0.000 1.018 93 V CA -0.336 61.990 62.300 0.043 0.000 0.814 93 V CB 0.821 32.681 31.823 0.062 0.000 1.021 93 V HN 0.762 nan 8.190 nan 0.000 0.440 94 L N 5.239 126.477 121.223 0.026 0.000 2.276 94 L HA 0.675 5.015 4.340 -0.000 0.000 0.286 94 L C 0.267 177.088 176.870 -0.081 0.000 1.061 94 L CA 0.866 55.706 54.840 -0.000 0.000 0.807 94 L CB 1.553 43.630 42.059 0.029 0.000 1.177 94 L HN 0.645 nan 8.230 nan 0.000 0.429 95 T N 6.702 121.074 114.554 -0.304 0.000 2.791 95 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 95 T C -0.254 174.253 174.700 -0.323 0.000 0.999 95 T CA -0.317 61.496 62.100 -0.479 0.000 0.952 95 T CB 0.578 68.803 68.868 -1.073 0.000 0.938 95 T HN 0.416 nan 8.240 nan 0.000 0.444 96 L N 3.758 124.909 121.223 -0.120 0.000 2.261 96 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 96 L C -0.137 176.728 176.870 -0.007 0.000 1.059 96 L CA -0.963 53.877 54.840 -0.001 0.000 0.816 96 L CB 0.896 42.997 42.059 0.070 0.000 1.191 96 L HN 0.347 nan 8.230 nan 0.000 0.431 97 V N 3.731 123.670 119.914 0.042 0.000 2.368 97 V HA 0.187 4.306 4.120 -0.000 0.000 0.266 97 V C 0.278 176.405 176.094 0.056 0.000 1.045 97 V CA -0.486 61.855 62.300 0.068 0.000 0.899 97 V CB 0.526 32.435 31.823 0.144 0.000 1.006 97 V HN 0.770 nan 8.190 nan 0.000 0.470 98 N N 5.348 124.069 118.700 0.034 0.000 2.478 98 N HA 0.389 5.129 4.740 -0.000 0.000 0.275 98 N C -1.830 173.689 175.510 0.015 0.000 1.221 98 N CA -1.403 51.658 53.050 0.019 0.000 0.979 98 N CB 0.727 39.222 38.487 0.013 0.000 1.202 98 N HN 0.255 nan 8.380 nan 0.000 0.564 99 P HA -0.100 nan 4.420 nan 0.000 0.218 99 P C -0.288 177.012 177.300 0.001 0.000 1.148 99 P CA 1.324 64.422 63.100 -0.003 0.000 0.822 99 P CB 0.251 31.941 31.700 -0.016 0.000 0.784 100 D N -1.815 118.586 120.400 0.002 0.000 2.513 100 D HA 0.151 4.791 4.640 -0.000 0.000 0.222 100 D C 0.391 176.694 176.300 0.005 0.000 1.210 100 D CA 0.363 54.365 54.000 0.002 0.000 0.825 100 D CB 0.827 41.626 40.800 -0.002 0.000 1.037 100 D HN 0.223 nan 8.370 nan 0.000 0.506 101 S N 0.212 115.917 115.700 0.008 0.000 2.669 101 S HA 0.617 5.087 4.470 -0.000 0.000 0.266 101 S C -1.243 173.361 174.600 0.007 0.000 1.149 101 S CA -1.161 57.043 58.200 0.006 0.000 0.842 101 S CB 2.348 65.549 63.200 0.001 0.000 1.160 101 S HN 0.186 nan 8.310 nan 0.000 0.487 102 R N -0.019 120.476 120.500 -0.008 0.000 2.604 102 R HA 0.798 5.138 4.340 -0.000 0.000 0.270 102 R C -2.488 173.763 176.300 -0.083 0.000 1.052 102 R CA -0.737 55.348 56.100 -0.026 0.000 0.902 102 R CB 1.404 31.705 30.300 0.002 0.000 1.233 102 R HN 0.524 nan 8.270 nan 0.000 0.455 103 D N 1.168 121.479 120.400 -0.149 0.000 2.787 103 D HA 0.399 5.039 4.640 -0.000 0.000 0.246 103 D C -0.984 175.005 176.300 -0.518 0.000 1.150 103 D CA -0.492 53.309 54.000 -0.332 0.000 0.864 103 D CB 2.404 42.997 40.800 -0.345 0.000 1.481 103 D HN 0.473 nan 8.370 nan 0.000 0.509 104 S N 1.122 116.492 115.700 -0.551 0.000 2.501 104 S HA 0.638 5.107 4.470 -0.000 0.000 0.301 104 S C -1.084 173.160 174.600 -0.593 0.000 1.096 104 S CA -0.619 57.316 58.200 -0.441 0.000 1.063 104 S CB 0.743 63.830 63.200 -0.188 0.000 1.042 104 S HN 0.249 nan 8.310 nan 0.000 0.494 105 Y N 0.926 121.196 120.300 -0.050 0.000 2.406 105 Y HA 0.501 5.051 4.550 -0.000 0.000 0.340 105 Y C -0.151 175.718 175.900 -0.053 0.000 0.975 105 Y CA -0.845 57.229 58.100 -0.042 0.000 1.056 105 Y CB 0.885 39.316 38.460 -0.048 0.000 1.210 105 Y HN 0.470 nan 8.280 nan 0.000 0.448 106 I N 4.951 125.575 120.570 0.090 0.000 2.312 106 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 106 I C -1.055 175.018 176.117 -0.073 0.000 1.031 106 I CA -0.488 60.812 61.300 0.001 0.000 1.293 106 I CB 0.579 38.564 38.000 -0.025 0.000 1.403 106 I HN 0.329 nan 8.210 nan 0.000 0.484 107 L N 7.801 128.968 121.223 -0.093 0.000 2.277 107 L HA 0.357 4.696 4.340 -0.000 0.000 0.284 107 L C 0.304 177.034 176.870 -0.233 0.000 1.028 107 L CA -0.111 54.623 54.840 -0.177 0.000 0.835 107 L CB 0.738 42.751 42.059 -0.077 0.000 1.215 107 L HN 0.524 nan 8.230 nan 0.000 0.425 108 E N 1.255 121.148 120.200 -0.512 0.000 2.351 108 E HA 0.189 4.539 4.350 -0.000 0.000 0.255 108 E C -0.271 176.296 176.600 -0.055 0.000 1.188 108 E CA -0.804 55.421 56.400 -0.291 0.000 0.940 108 E CB 0.661 30.157 29.700 -0.341 0.000 1.094 108 E HN 0.450 nan 8.360 nan 0.000 0.474 109 Q N -0.040 119.762 119.800 0.002 0.000 2.269 109 Q HA 0.014 4.354 4.340 -0.000 0.000 0.300 109 Q C 0.532 176.584 176.000 0.087 0.000 1.070 109 Q CA 1.178 56.997 55.803 0.027 0.000 0.957 109 Q CB -0.068 28.672 28.738 0.004 0.000 1.131 109 Q HN 0.781 nan 8.270 nan 0.000 0.377 110 G N 2.810 111.622 108.800 0.021 0.000 2.213 110 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 110 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 110 G C -0.445 174.412 174.900 -0.072 0.000 0.991 110 G CA 0.161 45.243 45.100 -0.030 0.000 0.629 110 G HN 0.767 nan 8.290 nan 0.000 0.517 111 H N 1.013 119.995 119.070 -0.146 0.000 2.551 111 H HA 0.752 5.308 4.556 -0.000 0.000 0.358 111 H C 0.614 175.764 175.328 -0.297 0.000 1.151 111 H CA 0.882 56.811 56.048 -0.199 0.000 1.374 111 H CB 1.551 31.218 29.762 -0.159 0.000 1.473 111 H HN 0.756 nan 8.280 nan 0.000 0.574 112 A N 1.507 124.072 122.820 -0.426 0.000 2.515 112 A HA 0.658 4.978 4.320 -0.000 0.000 0.296 112 A C -1.227 175.903 177.584 -0.757 0.000 1.094 112 A CA -0.676 51.033 52.037 -0.547 0.000 0.718 112 A CB 2.060 20.738 19.000 -0.535 0.000 1.307 112 A HN 0.572 nan 8.150 nan 0.000 0.408 113 Q N 0.524 120.071 119.800 -0.423 0.000 2.352 113 Q HA 0.423 4.763 4.340 -0.000 0.000 0.270 113 Q C -1.332 174.608 176.000 -0.099 0.000 1.006 113 Q CA -0.395 55.239 55.803 -0.282 0.000 0.880 113 Q CB 1.625 30.184 28.738 -0.297 0.000 1.392 113 Q HN 0.750 nan 8.270 nan 0.000 0.401 114 K N 4.001 124.411 120.400 0.017 0.000 2.249 114 K HA 0.485 4.805 4.320 -0.000 0.000 0.280 114 K C -0.863 175.706 176.600 -0.050 0.000 1.033 114 K CA -0.330 55.979 56.287 0.036 0.000 0.946 114 K CB 0.565 33.121 32.500 0.094 0.000 1.005 114 K HN 0.745 nan 8.250 nan 0.000 0.469 115 I N 7.208 127.740 120.570 -0.062 0.000 2.437 115 I HA 0.241 4.411 4.170 -0.000 0.000 0.279 115 I C -2.220 173.835 176.117 -0.103 0.000 1.028 115 I CA -2.728 58.495 61.300 -0.129 0.000 1.142 115 I CB 1.660 39.501 38.000 -0.265 0.000 1.266 115 I HN 0.470 nan 8.210 nan 0.000 0.461 116 P HA -0.044 nan 4.420 nan 0.000 0.266 116 P C -0.092 177.133 177.300 -0.124 0.000 1.193 116 P CA -0.027 63.020 63.100 -0.088 0.000 0.770 116 P CB 0.559 32.225 31.700 -0.056 0.000 0.836 117 A N 3.159 125.882 122.820 -0.160 0.000 2.531 117 A HA 0.389 4.709 4.320 -0.000 0.000 0.236 117 A C 1.563 179.091 177.584 -0.093 0.000 1.062 117 A CA 0.762 52.686 52.037 -0.188 0.000 0.760 117 A CB -1.345 17.548 19.000 -0.179 0.000 0.995 117 A HN 0.903 nan 8.150 nan 0.000 0.501 118 G N 1.732 110.514 108.800 -0.030 0.000 2.148 118 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 118 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 118 G C 0.335 175.224 174.900 -0.018 0.000 0.981 118 G CA 0.564 45.669 45.100 0.009 0.000 0.670 118 G HN 1.272 nan 8.290 nan 0.000 0.528 119 T N 2.087 116.672 114.554 0.051 0.000 2.749 119 T HA 0.496 4.845 4.350 -0.000 0.000 0.295 119 T C 0.638 175.468 174.700 0.217 0.000 0.936 119 T CA 0.340 62.486 62.100 0.077 0.000 1.060 119 T CB 1.335 70.231 68.868 0.046 0.000 0.904 119 T HN 0.215 nan 8.240 nan 0.000 0.500 120 T N 5.371 120.009 114.554 0.140 0.000 2.888 120 T HA 0.465 4.815 4.350 -0.000 0.000 0.301 120 T C -0.254 174.583 174.700 0.230 0.000 1.001 120 T CA 0.053 62.255 62.100 0.170 0.000 1.147 120 T CB -0.383 68.569 68.868 0.139 0.000 0.931 120 T HN 0.547 nan 8.240 nan 0.000 0.541 121 F N 1.915 121.837 119.950 -0.045 0.000 2.741 121 F HA 0.807 5.334 4.527 -0.000 0.000 0.313 121 F C -1.828 174.009 175.800 0.061 0.000 1.153 121 F CA -2.322 55.628 58.000 -0.083 0.000 0.931 121 F CB 1.202 40.119 39.000 -0.139 0.000 1.335 121 F HN 0.516 nan 8.300 nan 0.000 0.460 122 F N 1.333 121.360 119.950 0.130 0.000 2.654 122 F HA 0.862 5.389 4.527 -0.000 0.000 0.308 122 F C -2.059 173.858 175.800 0.195 0.000 1.108 122 F CA -1.580 56.469 58.000 0.082 0.000 0.957 122 F CB 1.764 40.808 39.000 0.073 0.000 1.309 122 F HN 0.859 nan 8.300 nan 0.000 0.446 123 L N 0.880 122.321 121.223 0.363 0.000 2.415 123 L HA 1.017 5.356 4.340 -0.000 0.000 0.256 123 L C -1.922 175.106 176.870 0.264 0.000 1.010 123 L CA -1.282 53.696 54.840 0.230 0.000 0.826 123 L CB 2.183 44.317 42.059 0.125 0.000 1.405 123 L HN 0.651 nan 8.230 nan 0.000 0.410 124 V N 0.979 121.019 119.914 0.210 0.000 2.914 124 V HA 0.450 4.569 4.120 -0.000 0.000 0.314 124 V C -0.712 175.468 176.094 0.143 0.000 1.084 124 V CA -0.508 61.902 62.300 0.184 0.000 0.963 124 V CB 1.922 33.846 31.823 0.168 0.000 1.025 124 V HN 0.848 nan 8.190 nan 0.000 0.432 125 N N 4.745 123.527 118.700 0.137 0.000 2.678 125 N HA 0.328 5.068 4.740 -0.000 0.000 0.231 125 N C -1.505 174.045 175.510 0.065 0.000 1.038 125 N CA -2.254 50.860 53.050 0.107 0.000 0.932 125 N CB 1.483 40.041 38.487 0.117 0.000 1.176 125 N HN 0.354 nan 8.380 nan 0.000 0.511 126 P HA -0.020 nan 4.420 nan 0.000 0.242 126 P C -0.323 176.988 177.300 0.019 0.000 1.197 126 P CA 0.269 63.390 63.100 0.035 0.000 0.765 126 P CB 0.243 31.965 31.700 0.037 0.000 0.936 127 D N 0.266 120.677 120.400 0.019 0.000 2.350 127 D HA 0.005 4.645 4.640 -0.000 0.000 0.249 127 D C 1.076 177.378 176.300 0.003 0.000 1.119 127 D CA -0.086 53.919 54.000 0.010 0.000 0.886 127 D CB 0.538 41.344 40.800 0.011 0.000 1.195 127 D HN -0.236 nan 8.370 nan 0.000 0.437 128 D N 2.255 122.654 120.400 -0.002 0.000 2.289 128 D HA -0.065 4.575 4.640 -0.000 0.000 0.207 128 D C 0.407 176.703 176.300 -0.007 0.000 0.966 128 D CA 0.815 54.809 54.000 -0.009 0.000 0.868 128 D CB 0.101 40.895 40.800 -0.009 0.000 0.943 128 D HN 0.529 nan 8.370 nan 0.000 0.514 129 N N -0.603 118.096 118.700 -0.001 0.000 2.307 129 N HA 0.071 4.811 4.740 -0.000 0.000 0.248 129 N C -1.078 174.435 175.510 0.005 0.000 1.322 129 N CA -0.098 52.953 53.050 0.002 0.000 0.861 129 N CB 0.743 39.231 38.487 0.002 0.000 1.303 129 N HN -0.057 nan 8.380 nan 0.000 0.498 130 E N 0.045 120.248 120.200 0.005 0.000 2.308 130 E HA 0.255 4.605 4.350 -0.000 0.000 0.275 130 E C -1.209 175.396 176.600 0.008 0.000 0.890 130 E CA -0.662 55.742 56.400 0.007 0.000 0.754 130 E CB 1.979 31.683 29.700 0.007 0.000 1.207 130 E HN 0.237 nan 8.360 nan 0.000 0.426 131 N N 1.096 119.798 118.700 0.003 0.000 2.317 131 N HA 0.288 5.028 4.740 -0.000 0.000 0.245 131 N C -0.965 174.546 175.510 0.002 0.000 1.294 131 N CA -0.376 52.669 53.050 -0.008 0.000 0.924 131 N CB 0.552 39.022 38.487 -0.028 0.000 1.186 131 N HN 0.144 nan 8.380 nan 0.000 0.495 132 L N 0.617 121.838 121.223 -0.003 0.000 2.381 132 L HA 0.441 4.780 4.340 -0.000 0.000 0.274 132 L C -1.134 175.749 176.870 0.021 0.000 0.988 132 L CA -0.384 54.486 54.840 0.049 0.000 0.824 132 L CB 1.332 43.480 42.059 0.149 0.000 1.263 132 L HN 0.439 nan 8.230 nan 0.000 0.410 133 R N 6.047 126.573 120.500 0.043 0.000 2.439 133 R HA 0.738 5.078 4.340 -0.000 0.000 0.310 133 R C -1.241 175.113 176.300 0.091 0.000 0.955 133 R CA -0.552 55.569 56.100 0.036 0.000 0.853 133 R CB 1.866 32.168 30.300 0.004 0.000 1.171 133 R HN 0.625 nan 8.270 nan 0.000 0.449 134 I N 3.474 124.148 120.570 0.174 0.000 2.689 134 I HA 0.506 4.676 4.170 -0.000 0.000 0.299 134 I C -0.699 175.499 176.117 0.136 0.000 1.059 134 I CA -1.028 60.355 61.300 0.138 0.000 1.055 134 I CB 2.512 40.619 38.000 0.180 0.000 1.243 134 I HN 0.501 nan 8.210 nan 0.000 0.425 135 I N 4.838 125.457 120.570 0.081 0.000 2.545 135 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 135 I C -1.281 174.954 176.117 0.197 0.000 1.040 135 I CA -0.418 60.986 61.300 0.173 0.000 1.068 135 I CB 1.450 39.579 38.000 0.215 0.000 1.251 135 I HN 0.558 nan 8.210 nan 0.000 0.424 136 K N 6.889 127.400 120.400 0.185 0.000 2.371 136 K HA 0.479 4.798 4.320 -0.000 0.000 0.251 136 K C -1.510 175.101 176.600 0.019 0.000 0.934 136 K CA -0.866 55.469 56.287 0.081 0.000 0.798 136 K CB 2.749 35.161 32.500 -0.147 0.000 1.204 136 K HN 0.375 nan 8.250 nan 0.000 0.427 137 L N 2.125 123.240 121.223 -0.181 0.000 2.275 137 L HA 0.544 4.883 4.340 -0.000 0.000 0.288 137 L C -1.007 175.886 176.870 0.038 0.000 1.046 137 L CA 0.028 54.680 54.840 -0.315 0.000 0.805 137 L CB 1.150 42.727 42.059 -0.804 0.000 1.193 137 L HN 0.802 nan 8.230 nan 0.000 0.426 138 A N 5.762 128.664 122.820 0.137 0.000 2.342 138 A HA 0.797 5.116 4.320 -0.000 0.000 0.323 138 A C -0.977 176.614 177.584 0.012 0.000 1.125 138 A CA -0.427 51.689 52.037 0.132 0.000 0.785 138 A CB 0.737 19.815 19.000 0.129 0.000 1.221 138 A HN 0.597 nan 8.150 nan 0.000 0.463 139 I N 3.645 124.132 120.570 -0.138 0.000 2.502 139 I HA 0.305 4.475 4.170 -0.000 0.000 0.276 139 I C -2.496 173.503 176.117 -0.197 0.000 1.057 139 I CA -1.719 59.453 61.300 -0.214 0.000 1.163 139 I CB 1.582 39.428 38.000 -0.258 0.000 1.288 139 I HN 0.327 nan 8.210 nan 0.000 0.479 140 P HA 0.049 nan 4.420 nan 0.000 0.267 140 P C 0.787 178.040 177.300 -0.078 0.000 1.200 140 P CA 0.075 63.157 63.100 -0.030 0.000 0.772 140 P CB 1.076 32.829 31.700 0.088 0.000 0.855 141 V N 2.099 121.980 119.914 -0.055 0.000 2.581 141 V HA -0.050 4.069 4.120 -0.000 0.000 0.240 141 V C 1.769 177.839 176.094 -0.041 0.000 1.054 141 V CA 1.408 63.671 62.300 -0.061 0.000 1.076 141 V CB -0.651 31.136 31.823 -0.060 0.000 0.748 141 V HN 0.506 nan 8.190 nan 0.000 0.474 142 N N 0.477 119.171 118.700 -0.010 0.000 2.197 142 N HA -0.009 4.731 4.740 -0.000 0.000 0.184 142 N C 0.835 176.329 175.510 -0.026 0.000 1.030 142 N CA 0.765 53.811 53.050 -0.006 0.000 0.851 142 N CB -0.038 38.466 38.487 0.028 0.000 1.003 142 N HN 0.365 nan 8.380 nan 0.000 0.430 143 N N 1.164 119.850 118.700 -0.022 0.000 2.372 143 N HA 0.162 4.902 4.740 -0.000 0.000 0.285 143 N C -2.089 173.352 175.510 -0.115 0.000 1.008 143 N CA -1.753 51.257 53.050 -0.067 0.000 0.880 143 N CB 2.590 41.066 38.487 -0.018 0.000 1.239 143 N HN -0.112 nan 8.380 nan 0.000 0.484 144 P HA -0.126 nan 4.420 nan 0.000 0.221 144 P C 0.480 177.669 177.300 -0.186 0.000 1.145 144 P CA 1.333 64.268 63.100 -0.275 0.000 0.795 144 P CB 0.282 31.756 31.700 -0.377 0.000 0.775 145 H N -0.134 118.952 119.070 0.028 0.000 2.520 145 H HA 0.177 4.733 4.556 -0.000 0.000 0.279 145 H C 1.273 176.633 175.328 0.053 0.000 0.990 145 H CA 0.519 56.590 56.048 0.039 0.000 1.288 145 H CB 0.240 30.017 29.762 0.025 0.000 1.446 145 H HN 0.332 nan 8.280 nan 0.000 0.538 146 R N -0.066 120.520 120.500 0.144 0.000 2.698 146 R HA 0.462 4.802 4.340 -0.000 0.000 0.275 146 R C -1.349 175.032 176.300 0.135 0.000 1.001 146 R CA -0.902 55.255 56.100 0.095 0.000 0.896 146 R CB 1.610 31.918 30.300 0.015 0.000 1.218 146 R HN -0.035 nan 8.270 nan 0.000 0.462 147 F N -0.550 119.438 119.950 0.064 0.000 2.618 147 F HA 0.712 5.239 4.527 -0.000 0.000 0.332 147 F C -0.936 174.908 175.800 0.073 0.000 1.061 147 F CA -1.243 56.796 58.000 0.065 0.000 0.974 147 F CB 2.056 41.097 39.000 0.069 0.000 1.310 147 F HN 0.547 nan 8.300 nan 0.000 0.491 148 Q N 0.999 120.952 119.800 0.255 0.000 2.347 148 Q HA 0.337 4.677 4.340 -0.000 0.000 0.271 148 Q C -1.939 174.165 176.000 0.174 0.000 1.064 148 Q CA -0.551 55.268 55.803 0.026 0.000 0.800 148 Q CB 1.913 30.544 28.738 -0.178 0.000 1.304 148 Q HN 0.660 nan 8.270 nan 0.000 0.438 149 D N 3.005 123.472 120.400 0.112 0.000 2.225 149 D HA 0.220 4.860 4.640 -0.000 0.000 0.248 149 D C -0.821 175.412 176.300 -0.112 0.000 1.096 149 D CA 0.129 54.228 54.000 0.165 0.000 0.863 149 D CB 0.633 41.600 40.800 0.278 0.000 1.156 149 D HN 0.423 nan 8.370 nan 0.000 0.450 150 F N 2.422 122.249 119.950 -0.206 0.000 2.308 150 F HA 0.283 4.810 4.527 -0.000 0.000 0.370 150 F C 0.103 175.944 175.800 0.068 0.000 1.100 150 F CA -0.762 57.140 58.000 -0.163 0.000 1.108 150 F CB 0.413 38.967 39.000 -0.743 0.000 1.293 150 F HN 0.160 nan 8.300 nan 0.000 0.478 151 F N 3.912 124.101 119.950 0.399 0.000 2.420 151 F HA 0.216 4.743 4.527 -0.000 0.000 0.352 151 F C 1.226 177.172 175.800 0.243 0.000 1.108 151 F CA -0.190 57.994 58.000 0.307 0.000 1.162 151 F CB 1.100 40.146 39.000 0.076 0.000 1.118 151 F HN 0.453 nan 8.300 nan 0.000 0.510 152 L N 2.015 123.380 121.223 0.238 0.000 2.240 152 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 152 L C 1.253 178.104 176.870 -0.032 0.000 1.106 152 L CA 0.322 55.043 54.840 -0.198 0.000 0.793 152 L CB -0.158 41.884 42.059 -0.029 0.000 0.927 152 L HN 0.700 nan 8.230 nan 0.000 0.446 153 S N -1.169 114.604 115.700 0.122 0.000 2.584 153 S HA 0.063 4.532 4.470 -0.000 0.000 0.270 153 S C 0.164 174.801 174.600 0.062 0.000 1.346 153 S CA -0.463 57.785 58.200 0.081 0.000 1.018 153 S CB 1.494 64.751 63.200 0.095 0.000 0.899 153 S HN 0.180 nan 8.310 nan 0.000 0.542 154 S N 1.388 117.110 115.700 0.038 0.000 2.669 154 S HA 0.631 5.101 4.470 -0.000 0.000 0.315 154 S C -0.266 174.337 174.600 0.006 0.000 1.106 154 S CA -0.419 57.811 58.200 0.050 0.000 1.107 154 S CB -0.053 63.217 63.200 0.117 0.000 0.990 154 S HN 1.093 nan 8.310 nan 0.000 0.471 155 T N 1.351 115.889 114.554 -0.026 0.000 2.831 155 T HA 0.510 4.860 4.350 -0.000 0.000 0.287 155 T C 0.691 175.372 174.700 -0.031 0.000 1.070 155 T CA -0.772 61.303 62.100 -0.041 0.000 1.010 155 T CB 0.955 69.766 68.868 -0.096 0.000 1.264 155 T HN 0.429 nan 8.240 nan 0.000 0.532 156 E N -0.098 120.091 120.200 -0.019 0.000 2.338 156 E HA 0.041 4.391 4.350 -0.000 0.000 0.197 156 E C 1.935 178.529 176.600 -0.009 0.000 1.007 156 E CA 0.820 57.217 56.400 -0.005 0.000 0.849 156 E CB -0.163 29.542 29.700 0.009 0.000 0.774 156 E HN 0.696 nan 8.360 nan 0.000 0.506 157 A N 0.724 123.525 122.820 -0.031 0.000 2.147 157 A HA 0.014 4.333 4.320 -0.000 0.000 0.211 157 A C 0.536 178.077 177.584 -0.072 0.000 1.160 157 A CA 0.239 52.264 52.037 -0.020 0.000 0.781 157 A CB 0.202 19.219 19.000 0.029 0.000 0.842 157 A HN 0.188 nan 8.150 nan 0.000 0.475 158 Q N -1.424 118.316 119.800 -0.100 0.000 2.479 158 Q HA 0.530 4.870 4.340 -0.000 0.000 0.276 158 Q C -1.365 174.611 176.000 -0.041 0.000 0.989 158 Q CA -0.630 55.123 55.803 -0.084 0.000 0.864 158 Q CB 0.452 29.097 28.738 -0.154 0.000 1.444 158 Q HN 0.272 nan 8.270 nan 0.000 0.388 159 Q N 0.621 120.415 119.800 -0.011 0.000 2.230 159 Q HA 0.568 4.908 4.340 -0.000 0.000 0.248 159 Q C -0.471 175.559 176.000 0.050 0.000 0.915 159 Q CA -0.872 54.933 55.803 0.003 0.000 0.900 159 Q CB 1.880 30.592 28.738 -0.043 0.000 1.229 159 Q HN 0.731 nan 8.270 nan 0.000 0.439 160 S N 0.719 116.465 115.700 0.076 0.000 2.560 160 S HA -0.044 4.426 4.470 -0.000 0.000 0.284 160 S C 0.720 175.385 174.600 0.109 0.000 1.327 160 S CA -0.219 58.034 58.200 0.088 0.000 1.055 160 S CB 0.252 63.552 63.200 0.168 0.000 0.868 160 S HN 0.624 nan 8.310 nan 0.000 0.506 161 Y N 3.715 124.155 120.300 0.233 0.000 2.574 161 Y HA 0.091 4.640 4.550 -0.000 0.000 0.294 161 Y C 1.429 177.462 175.900 0.222 0.000 1.142 161 Y CA 0.593 58.821 58.100 0.214 0.000 1.314 161 Y CB -0.775 37.888 38.460 0.339 0.000 0.991 161 Y HN 0.556 nan 8.280 nan 0.000 0.555 162 L N 0.152 121.552 121.223 0.295 0.000 2.201 162 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 162 L C 2.563 179.698 176.870 0.441 0.000 1.105 162 L CA 1.283 56.445 54.840 0.536 0.000 0.775 162 L CB -0.378 42.003 42.059 0.537 0.000 0.913 162 L HN 0.151 nan 8.230 nan 0.000 0.440 163 R N 0.862 121.383 120.500 0.035 0.000 2.328 163 R HA -0.077 4.263 4.340 -0.000 0.000 0.207 163 R C 1.990 178.237 176.300 -0.089 0.000 1.056 163 R CA 0.963 56.837 56.100 -0.376 0.000 1.016 163 R CB -0.673 29.203 30.300 -0.707 0.000 0.872 163 R HN 0.273 nan 8.270 nan 0.000 0.471 164 G N -1.003 107.784 108.800 -0.022 0.000 2.471 164 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.219 164 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.219 164 G C 0.131 174.901 174.900 -0.217 0.000 1.125 164 G CA 0.083 45.094 45.100 -0.149 0.000 0.775 164 G HN 0.216 nan 8.290 nan 0.000 0.548 165 F N 1.381 121.419 119.950 0.147 0.000 2.375 165 F HA 0.409 4.936 4.527 -0.000 0.000 0.333 165 F C 1.292 177.163 175.800 0.118 0.000 1.104 165 F CA -0.852 57.234 58.000 0.143 0.000 1.149 165 F CB 1.326 40.444 39.000 0.196 0.000 1.190 165 F HN -0.005 nan 8.300 nan 0.000 0.533 166 S N 1.589 117.449 115.700 0.268 0.000 2.596 166 S HA 0.164 4.634 4.470 -0.000 0.000 0.260 166 S C 0.981 175.644 174.600 0.104 0.000 1.336 166 S CA -0.725 57.544 58.200 0.116 0.000 0.993 166 S CB 0.869 64.111 63.200 0.071 0.000 0.923 166 S HN 0.714 nan 8.310 nan 0.000 0.567 167 K N 1.056 121.396 120.400 -0.100 0.000 2.009 167 K HA -0.152 4.167 4.320 -0.000 0.000 0.210 167 K C 1.970 178.592 176.600 0.037 0.000 1.049 167 K CA 1.728 57.887 56.287 -0.213 0.000 0.929 167 K CB -0.502 31.684 32.500 -0.523 0.000 0.714 167 K HN 0.518 nan 8.250 nan 0.000 0.440 168 N N 1.018 119.730 118.700 0.021 0.000 2.104 168 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 168 N C 1.749 177.312 175.510 0.088 0.000 1.024 168 N CA 1.094 54.177 53.050 0.055 0.000 0.853 168 N CB -0.210 38.297 38.487 0.034 0.000 1.008 168 N HN 0.129 nan 8.380 nan 0.000 0.424 169 I N 1.118 121.754 120.570 0.110 0.000 2.202 169 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 169 I C 2.272 178.459 176.117 0.117 0.000 1.091 169 I CA 0.727 62.083 61.300 0.094 0.000 1.368 169 I CB -1.105 36.977 38.000 0.138 0.000 1.058 169 I HN 0.095 nan 8.210 nan 0.000 0.410 170 L N 0.342 121.719 121.223 0.257 0.000 2.046 170 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 170 L C 2.568 179.665 176.870 0.378 0.000 1.077 170 L CA 1.376 56.462 54.840 0.411 0.000 0.747 170 L CB -0.580 41.833 42.059 0.591 0.000 0.896 170 L HN 0.280 nan 8.230 nan 0.000 0.432 171 E N 0.216 120.590 120.200 0.290 0.000 2.051 171 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 171 E C 2.297 178.986 176.600 0.148 0.000 0.991 171 E CA 1.274 57.809 56.400 0.225 0.000 0.799 171 E CB -0.196 29.611 29.700 0.178 0.000 0.748 171 E HN 0.511 nan 8.360 nan 0.000 0.449 172 A N 1.051 123.928 122.820 0.095 0.000 1.930 172 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 172 A C 2.353 179.929 177.584 -0.013 0.000 1.175 172 A CA 1.477 53.535 52.037 0.035 0.000 0.627 172 A CB -0.299 18.709 19.000 0.015 0.000 0.815 172 A HN 0.097 nan 8.150 nan 0.000 0.443 173 S N -0.833 114.839 115.700 -0.047 0.000 2.345 173 S HA -0.044 4.426 4.470 -0.000 0.000 0.220 173 S C 1.373 175.786 174.600 -0.312 0.000 1.031 173 S CA 1.331 59.395 58.200 -0.228 0.000 0.996 173 S CB -0.452 62.530 63.200 -0.363 0.000 0.882 173 S HN 0.551 nan 8.310 nan 0.000 0.445 174 F N 1.348 121.295 119.950 -0.006 0.000 2.789 174 F HA 0.199 4.725 4.527 -0.000 0.000 0.300 174 F C 0.726 176.520 175.800 -0.009 0.000 1.132 174 F CA 0.049 58.041 58.000 -0.012 0.000 1.404 174 F CB -0.274 38.715 39.000 -0.017 0.000 1.114 174 F HN 0.047 nan 8.300 nan 0.000 0.584 175 D N 1.205 121.676 120.400 0.119 0.000 2.697 175 D HA -0.196 4.444 4.640 -0.000 0.000 0.238 175 D C -0.319 176.035 176.300 0.090 0.000 1.152 175 D CA 0.824 54.871 54.000 0.077 0.000 0.666 175 D CB -0.809 40.014 40.800 0.039 0.000 1.037 175 D HN 0.377 nan 8.370 nan 0.000 0.423 176 S N -0.725 115.043 115.700 0.113 0.000 2.611 176 S HA 0.538 5.007 4.470 -0.000 0.000 0.268 176 S C -0.924 173.731 174.600 0.091 0.000 1.156 176 S CA -0.642 57.606 58.200 0.079 0.000 0.817 176 S CB 1.269 64.501 63.200 0.053 0.000 1.122 176 S HN 0.195 nan 8.310 nan 0.000 0.466 177 D N 0.035 120.474 120.400 0.065 0.000 2.345 177 D HA 0.277 4.917 4.640 -0.000 0.000 0.247 177 D C 0.648 177.012 176.300 0.107 0.000 1.108 177 D CA -0.738 53.319 54.000 0.095 0.000 0.894 177 D CB 0.223 41.063 40.800 0.068 0.000 1.203 177 D HN 0.409 nan 8.370 nan 0.000 0.430 178 F N 1.441 121.414 119.950 0.038 0.000 2.161 178 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 178 F C 2.019 177.832 175.800 0.021 0.000 1.089 178 F CA 1.313 59.341 58.000 0.047 0.000 1.282 178 F CB 0.054 39.103 39.000 0.082 0.000 1.010 178 F HN 0.227 nan 8.300 nan 0.000 0.485 179 K N 0.878 121.306 120.400 0.046 0.000 2.074 179 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 179 K C 2.106 178.599 176.600 -0.178 0.000 1.048 179 K CA 1.904 58.160 56.287 -0.051 0.000 0.926 179 K CB -0.592 31.927 32.500 0.030 0.000 0.713 179 K HN 0.532 nan 8.250 nan 0.000 0.444 180 E N -0.043 120.065 120.200 -0.153 0.000 2.047 180 E HA -0.141 4.208 4.350 -0.000 0.000 0.191 180 E C 1.996 178.409 176.600 -0.312 0.000 0.987 180 E CA 1.144 57.435 56.400 -0.182 0.000 0.799 180 E CB -0.088 29.540 29.700 -0.120 0.000 0.752 180 E HN 0.250 nan 8.360 nan 0.000 0.449 181 I N 1.984 122.321 120.570 -0.389 0.000 2.163 181 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 181 I C 2.767 178.400 176.117 -0.807 0.000 1.085 181 I CA 1.285 62.227 61.300 -0.597 0.000 1.347 181 I CB -0.676 37.011 38.000 -0.522 0.000 1.044 181 I HN 0.292 nan 8.210 nan 0.000 0.408 182 N N 1.528 119.724 118.700 -0.840 0.000 2.069 182 N HA -0.261 4.479 4.740 -0.000 0.000 0.191 182 N C 2.101 177.386 175.510 -0.376 0.000 1.031 182 N CA 1.698 54.367 53.050 -0.634 0.000 0.852 182 N CB -0.151 37.929 38.487 -0.678 0.000 1.018 182 N HN 0.315 nan 8.380 nan 0.000 0.423 183 R N 0.430 120.742 120.500 -0.314 0.000 2.073 183 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 183 R C 2.171 178.337 176.300 -0.223 0.000 1.134 183 R CA 1.404 57.383 56.100 -0.201 0.000 0.952 183 R CB -0.107 30.099 30.300 -0.156 0.000 0.850 183 R HN 0.091 nan 8.270 nan 0.000 0.433 184 V N 0.905 120.638 119.914 -0.302 0.000 2.407 184 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 184 V C 2.197 178.086 176.094 -0.342 0.000 1.041 184 V CA 1.441 63.568 62.300 -0.288 0.000 1.040 184 V CB -0.187 31.460 31.823 -0.294 0.000 0.671 184 V HN 0.325 nan 8.190 nan 0.000 0.455 185 L N -2.097 118.786 121.223 -0.566 0.000 2.357 185 L HA 0.141 4.481 4.340 -0.000 0.000 0.211 185 L C 2.135 178.766 176.870 -0.400 0.000 1.075 185 L CA 0.825 55.295 54.840 -0.616 0.000 0.830 185 L CB -0.215 41.239 42.059 -1.007 0.000 0.996 185 L HN 0.272 nan 8.230 nan 0.000 0.467 186 F N -0.026 119.837 119.950 -0.145 0.000 2.453 186 F HA 0.432 4.959 4.527 -0.000 0.000 0.284 186 F C 1.751 177.506 175.800 -0.075 0.000 1.065 186 F CA -0.006 57.939 58.000 -0.092 0.000 1.411 186 F CB -1.262 37.693 39.000 -0.076 0.000 1.131 186 F HN 0.058 nan 8.300 nan 0.000 0.582 198 S N 1.072 116.762 115.700 -0.016 0.000 2.611 198 S HA 0.390 4.859 4.470 -0.000 0.000 0.252 198 S C 0.392 174.985 174.600 -0.011 0.000 1.369 198 S CA -0.040 58.154 58.200 -0.009 0.000 0.975 198 S CB 0.426 63.625 63.200 -0.001 0.000 0.937 198 S HN 0.465 nan 8.310 nan 0.000 0.584 199 R N 0.305 120.803 120.500 -0.004 0.000 2.919 199 R HA 0.582 4.922 4.340 -0.000 0.000 0.260 199 R C -0.766 175.538 176.300 0.007 0.000 1.067 199 R CA -1.098 54.999 56.100 -0.005 0.000 1.003 199 R CB 0.438 30.735 30.300 -0.004 0.000 1.192 199 R HN 0.443 nan 8.270 nan 0.000 0.488 200 E N 1.056 121.260 120.200 0.006 0.000 2.409 200 E HA -0.091 4.259 4.350 -0.000 0.000 0.257 200 E C 0.454 177.075 176.600 0.034 0.000 1.150 200 E CA 0.117 56.533 56.400 0.028 0.000 0.942 200 E CB 0.795 30.508 29.700 0.021 0.000 0.979 200 E HN 0.785 nan 8.360 nan 0.000 0.447 201 E N 0.556 120.801 120.200 0.076 0.000 2.028 201 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 201 E C 0.670 177.306 176.600 0.059 0.000 0.984 201 E CA 1.116 57.562 56.400 0.077 0.000 0.800 201 E CB 0.166 29.934 29.700 0.114 0.000 0.758 201 E HN 0.499 nan 8.360 nan 0.000 0.448 202 G N -0.710 108.127 108.800 0.062 0.000 2.975 202 G HA2 0.286 4.246 3.960 -0.000 0.000 0.291 202 G HA3 0.286 4.246 3.960 -0.000 0.000 0.291 202 G C 0.437 175.165 174.900 -0.286 0.000 1.334 202 G CA 0.042 45.072 45.100 -0.116 0.000 0.843 202 G HN 0.217 nan 8.290 nan 0.000 0.548 203 V N -1.845 117.636 119.914 -0.722 0.000 3.305 203 V HA 0.375 4.495 4.120 -0.000 0.000 0.269 203 V C 0.689 176.698 176.094 -0.142 0.000 1.157 203 V CA 0.654 62.609 62.300 -0.575 0.000 1.157 203 V CB -1.019 30.100 31.823 -1.173 0.000 0.772 203 V HN 0.351 nan 8.190 nan 0.000 0.498 204 I N 2.495 123.089 120.570 0.040 0.000 2.382 204 I HA 0.558 4.728 4.170 -0.000 0.000 0.286 204 I C -0.574 175.716 176.117 0.288 0.000 1.002 204 I CA -0.838 60.606 61.300 0.241 0.000 1.135 204 I CB 1.805 40.028 38.000 0.373 0.000 1.288 204 I HN 0.133 nan 8.210 nan 0.000 0.448 205 V N 2.176 122.192 119.914 0.171 0.000 2.769 205 V HA 0.563 4.682 4.120 -0.000 0.000 0.312 205 V C -0.481 175.549 176.094 -0.107 0.000 1.061 205 V CA -0.723 61.625 62.300 0.080 0.000 0.931 205 V CB 2.016 33.859 31.823 0.034 0.000 1.010 205 V HN 0.810 nan 8.190 nan 0.000 0.433 206 E N 2.366 122.338 120.200 -0.380 0.000 2.167 206 E HA 0.551 4.901 4.350 -0.000 0.000 0.284 206 E C -1.376 175.064 176.600 -0.267 0.000 1.016 206 E CA -0.653 55.465 56.400 -0.469 0.000 0.817 206 E CB 1.355 30.477 29.700 -0.964 0.000 1.080 206 E HN 0.666 nan 8.360 nan 0.000 0.397 207 L N 3.452 124.573 121.223 -0.171 0.000 2.331 207 L HA 0.448 4.788 4.340 -0.000 0.000 0.268 207 L C 0.157 176.964 176.870 -0.105 0.000 1.015 207 L CA -0.507 54.266 54.840 -0.113 0.000 0.807 207 L CB 0.992 43.011 42.059 -0.067 0.000 1.293 207 L HN 0.439 nan 8.230 nan 0.000 0.451 208 K N 0.501 120.856 120.400 -0.075 0.000 2.098 208 K HA 0.394 4.714 4.320 -0.000 0.000 0.258 208 K C 0.682 177.258 176.600 -0.040 0.000 0.973 208 K CA -0.930 55.320 56.287 -0.061 0.000 0.898 208 K CB 1.274 33.744 32.500 -0.051 0.000 1.057 208 K HN 0.313 nan 8.250 nan 0.000 0.447 209 R N 1.706 122.186 120.500 -0.033 0.000 2.133 209 R HA -0.203 4.137 4.340 -0.000 0.000 0.247 209 R C 1.429 177.723 176.300 -0.010 0.000 1.151 209 R CA 1.758 57.847 56.100 -0.018 0.000 0.971 209 R CB -0.442 29.849 30.300 -0.016 0.000 0.866 209 R HN 0.654 nan 8.270 nan 0.000 0.447 210 E N 0.872 121.064 120.200 -0.013 0.000 2.110 210 E HA -0.142 4.207 4.350 -0.000 0.000 0.193 210 E C 2.084 178.682 176.600 -0.004 0.000 0.988 210 E CA 1.052 57.448 56.400 -0.007 0.000 0.804 210 E CB -0.220 29.473 29.700 -0.011 0.000 0.745 210 E HN 0.481 nan 8.360 nan 0.000 0.458 211 Q N -0.050 119.741 119.800 -0.013 0.000 2.167 211 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 211 Q C 2.192 178.191 176.000 -0.002 0.000 0.970 211 Q CA 0.882 56.675 55.803 -0.016 0.000 0.855 211 Q CB -0.102 28.616 28.738 -0.033 0.000 0.911 211 Q HN 0.341 nan 8.270 nan 0.000 0.438 212 I N 0.617 121.191 120.570 0.006 0.000 2.113 212 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 212 I C 2.099 178.247 176.117 0.053 0.000 1.070 212 I CA 1.118 62.435 61.300 0.028 0.000 1.332 212 I CB -0.287 37.727 38.000 0.024 0.000 1.044 212 I HN 0.129 nan 8.210 nan 0.000 0.402 213 Q N 0.945 120.773 119.800 0.047 0.000 2.248 213 Q HA -0.225 4.115 4.340 -0.000 0.000 0.208 213 Q C 1.841 177.913 176.000 0.121 0.000 0.984 213 Q CA 1.332 57.177 55.803 0.069 0.000 0.875 213 Q CB -0.432 28.330 28.738 0.039 0.000 0.910 213 Q HN 0.493 nan 8.270 nan 0.000 0.433 214 E N -0.621 119.631 120.200 0.087 0.000 2.396 214 E HA -0.143 4.207 4.350 -0.000 0.000 0.200 214 E C 0.564 177.209 176.600 0.076 0.000 1.023 214 E CA 1.075 57.531 56.400 0.092 0.000 0.857 214 E CB 0.083 29.800 29.700 0.027 0.000 0.775 214 E HN 0.357 nan 8.360 nan 0.000 0.525 215 L N -5.039 116.234 121.223 0.083 0.000 3.857 215 L HA 0.216 4.556 4.340 -0.000 0.000 0.369 215 L C 1.411 178.379 176.870 0.163 0.000 1.105 215 L CA 0.015 54.816 54.840 -0.064 0.000 1.360 215 L CB -0.551 41.470 42.059 -0.064 0.000 1.813 215 L HN -0.089 nan 8.230 nan 0.000 0.630 216 M N 1.316 121.029 119.600 0.189 0.000 2.123 216 M HA -0.019 4.461 4.480 -0.000 0.000 0.263 216 M C 1.968 178.369 176.300 0.167 0.000 1.069 216 M CA 1.733 57.126 55.300 0.154 0.000 1.133 216 M CB -0.251 32.410 32.600 0.100 0.000 1.356 216 M HN 0.440 nan 8.290 nan 0.000 0.415 217 K N -0.233 120.261 120.400 0.158 0.000 2.520 217 K HA -0.187 4.133 4.320 -0.000 0.000 0.197 217 K C 1.212 177.771 176.600 -0.067 0.000 1.044 217 K CA 1.522 57.817 56.287 0.013 0.000 0.938 217 K CB -0.432 32.024 32.500 -0.074 0.000 0.767 217 K HN 0.537 nan 8.250 nan 0.000 0.481 218 H N -1.195 117.874 119.070 -0.001 0.000 2.486 218 H HA 0.362 4.918 4.556 -0.000 0.000 0.287 218 H C 0.535 175.846 175.328 -0.029 0.000 1.010 218 H CA 0.481 56.522 56.048 -0.011 0.000 1.324 218 H CB -0.305 29.453 29.762 -0.007 0.000 1.446 218 H HN 0.182 nan 8.280 nan 0.000 0.537 219 A N 1.636 124.517 122.820 0.102 0.000 2.583 219 A HA -0.031 4.289 4.320 -0.000 0.000 0.231 219 A C 0.101 177.682 177.584 -0.004 0.000 1.065 219 A CA 0.089 52.132 52.037 0.009 0.000 0.760 219 A CB 0.077 19.084 19.000 0.011 0.000 1.001 219 A HN 0.398 nan 8.150 nan 0.000 0.509 220 K N 1.911 122.292 120.400 -0.031 0.000 2.276 220 K HA 0.302 4.622 4.320 -0.000 0.000 0.285 220 K C 0.745 177.371 176.600 0.043 0.000 1.062 220 K CA 0.086 56.381 56.287 0.013 0.000 0.918 220 K CB 0.979 33.497 32.500 0.031 0.000 1.055 220 K HN 0.856 nan 8.250 nan 0.000 0.477 221 S N 1.797 117.513 115.700 0.026 0.000 2.587 221 S HA -0.006 4.463 4.470 -0.000 0.000 0.252 221 S C 0.591 175.207 174.600 0.027 0.000 1.282 221 S CA -0.756 57.450 58.200 0.010 0.000 0.977 221 S CB 0.527 63.727 63.200 0.000 0.000 1.015 221 S HN 0.479 nan 8.310 nan 0.000 0.557 222 S N 0.518 116.220 115.700 0.004 0.000 2.525 222 S HA 0.287 4.757 4.470 -0.000 0.000 0.285 222 S C 0.225 174.878 174.600 0.088 0.000 1.283 222 S CA -0.579 57.655 58.200 0.057 0.000 1.072 222 S CB -0.778 62.467 63.200 0.075 0.000 0.867 222 S HN 0.643 nan 8.310 nan 0.000 0.492 223 S N 4.889 120.659 115.700 0.116 0.000 2.661 223 S HA 0.423 4.893 4.470 -0.000 0.000 0.265 223 S C 1.366 176.017 174.600 0.084 0.000 1.225 223 S CA -1.049 57.208 58.200 0.096 0.000 0.986 223 S CB 0.524 63.787 63.200 0.105 0.000 1.008 223 S HN 0.712 nan 8.310 nan 0.000 0.565 224 R N 1.796 122.336 120.500 0.066 0.000 1.730 224 R HA 0.107 4.446 4.340 -0.000 0.000 0.133 224 R C 0.738 177.070 176.300 0.053 0.000 0.773 224 R CA 0.483 56.614 56.100 0.052 0.000 1.633 224 R CB -0.793 29.532 30.300 0.041 0.000 0.594 224 R HN 0.508 nan 8.270 nan 0.000 0.666 225 K N 2.555 122.981 120.400 0.044 0.000 2.222 225 K HA 0.047 4.367 4.320 -0.000 0.000 0.243 225 K C 0.622 177.252 176.600 0.049 0.000 1.160 225 K CA 0.145 56.456 56.287 0.039 0.000 1.090 225 K CB 0.186 32.701 32.500 0.026 0.000 1.694 225 K HN 0.223 nan 8.250 nan 0.000 0.361 226 E N 1.189 121.433 120.200 0.073 0.000 2.187 226 E HA -0.203 4.146 4.350 -0.000 0.000 0.199 226 E C 0.503 177.158 176.600 0.091 0.000 1.004 226 E CA 0.948 57.410 56.400 0.104 0.000 0.813 226 E CB -0.349 29.441 29.700 0.151 0.000 0.736 226 E HN 0.518 nan 8.360 nan 0.000 0.468 227 L N -0.991 120.264 121.223 0.053 0.000 2.400 227 L HA 0.208 4.548 4.340 -0.000 0.000 0.262 227 L C 0.626 177.468 176.870 -0.046 0.000 1.309 227 L CA 0.359 55.173 54.840 -0.043 0.000 1.186 227 L CB 0.747 42.766 42.059 -0.067 0.000 1.375 227 L HN -0.161 nan 8.230 nan 0.000 0.433 228 S N -0.564 115.116 115.700 -0.033 0.000 2.298 228 S HA 0.200 4.670 4.470 -0.000 0.000 0.249 228 S C 0.190 174.782 174.600 -0.013 0.000 0.952 228 S CA 0.041 58.228 58.200 -0.023 0.000 1.557 228 S CB 0.242 63.441 63.200 -0.002 0.000 1.218 228 S HN 0.567 nan 8.310 nan 0.000 0.613 229 S N 2.120 117.818 115.700 -0.003 0.000 2.502 229 S HA 0.417 4.887 4.470 -0.000 0.000 0.304 229 S C -0.074 174.528 174.600 0.003 0.000 1.097 229 S CA -0.469 57.737 58.200 0.009 0.000 1.045 229 S CB 1.764 64.985 63.200 0.034 0.000 1.019 229 S HN 0.277 nan 8.310 nan 0.000 0.481 230 Q N 1.397 121.196 119.800 -0.001 0.000 2.431 230 Q HA 0.013 4.353 4.340 -0.000 0.000 0.210 230 Q C -0.145 175.862 176.000 0.012 0.000 0.958 230 Q CA 0.820 56.622 55.803 -0.001 0.000 0.957 230 Q CB 0.075 28.810 28.738 -0.005 0.000 1.007 230 Q HN 0.698 nan 8.270 nan 0.000 0.511 231 D N -1.125 119.283 120.400 0.014 0.000 2.449 231 D HA 0.020 4.660 4.640 -0.000 0.000 0.255 231 D C -0.552 175.703 176.300 -0.076 0.000 1.121 231 D CA 0.046 54.047 54.000 0.003 0.000 0.830 231 D CB 0.739 41.570 40.800 0.051 0.000 1.280 231 D HN 0.003 nan 8.370 nan 0.000 0.522 232 E N 1.779 121.958 120.200 -0.034 0.000 2.249 232 E HA 0.329 4.679 4.350 -0.000 0.000 0.280 232 E C -2.344 174.226 176.600 -0.049 0.000 1.016 232 E CA -2.271 54.079 56.400 -0.083 0.000 0.830 232 E CB 1.568 31.297 29.700 0.047 0.000 1.081 232 E HN 0.022 nan 8.360 nan 0.000 0.395 233 P HA 0.094 nan 4.420 nan 0.000 0.271 233 P C -0.897 176.462 177.300 0.098 0.000 1.233 233 P CA -0.025 62.990 63.100 -0.142 0.000 0.789 233 P CB 0.310 31.866 31.700 -0.240 0.000 0.951 234 F N -2.267 117.667 119.950 -0.027 0.000 2.599 234 F HA 0.541 5.068 4.527 -0.000 0.000 0.311 234 F C -0.671 175.037 175.800 -0.154 0.000 1.076 234 F CA -1.368 56.602 58.000 -0.050 0.000 0.937 234 F CB 1.317 40.297 39.000 -0.033 0.000 1.282 234 F HN 0.237 nan 8.300 nan 0.000 0.460 235 N N 3.148 121.763 118.700 -0.142 0.000 2.518 235 N HA 0.327 5.067 4.740 -0.000 0.000 0.254 235 N C 0.665 176.091 175.510 -0.139 0.000 0.979 235 N CA -0.705 52.074 53.050 -0.452 0.000 0.930 235 N CB 1.322 39.273 38.487 -0.894 0.000 1.152 235 N HN 0.984 nan 8.380 nan 0.000 0.505 236 L N 1.678 122.883 121.223 -0.030 0.000 2.456 236 L HA 0.098 4.438 4.340 -0.000 0.000 0.224 236 L C 1.620 178.453 176.870 -0.061 0.000 1.148 236 L CA 0.491 55.362 54.840 0.051 0.000 0.825 236 L CB -0.123 42.020 42.059 0.140 0.000 0.937 236 L HN 0.450 nan 8.230 nan 0.000 0.450 237 R N 0.880 121.218 120.500 -0.269 0.000 2.240 237 R HA -0.002 4.338 4.340 -0.000 0.000 0.203 237 R C 0.909 177.022 176.300 -0.311 0.000 1.011 237 R CA 0.615 56.347 56.100 -0.612 0.000 1.007 237 R CB -0.396 29.544 30.300 -0.599 0.000 0.911 237 R HN 0.598 nan 8.270 nan 0.000 0.468 238 N N 1.695 120.306 118.700 -0.149 0.000 2.484 238 N HA -0.030 4.710 4.740 -0.000 0.000 0.245 238 N C -0.941 174.584 175.510 0.024 0.000 1.184 238 N CA -0.175 52.845 53.050 -0.049 0.000 0.884 238 N CB 0.281 38.738 38.487 -0.050 0.000 1.182 238 N HN 0.075 nan 8.380 nan 0.000 0.493 239 S N -0.995 114.759 115.700 0.090 0.000 2.618 239 S HA 0.249 4.719 4.470 -0.000 0.000 0.277 239 S C -0.747 173.962 174.600 0.182 0.000 1.138 239 S CA -1.062 57.206 58.200 0.114 0.000 0.844 239 S CB 1.938 65.196 63.200 0.098 0.000 1.127 239 S HN 0.182 nan 8.310 nan 0.000 0.474 240 K N 1.438 121.890 120.400 0.085 0.000 2.416 240 K HA 0.276 4.596 4.320 -0.000 0.000 0.283 240 K C -2.473 174.103 176.600 -0.040 0.000 1.037 240 K CA -1.286 55.022 56.287 0.035 0.000 0.995 240 K CB -0.281 32.216 32.500 -0.005 0.000 0.938 240 K HN 0.332 nan 8.250 nan 0.000 0.475 241 P HA -0.092 nan 4.420 nan 0.000 0.265 241 P C 0.619 177.755 177.300 -0.274 0.000 1.187 241 P CA 0.086 62.932 63.100 -0.423 0.000 0.766 241 P CB 0.382 31.705 31.700 -0.629 0.000 0.820 242 I N -0.876 119.473 120.570 -0.369 0.000 2.500 242 I HA 0.005 4.175 4.170 -0.000 0.000 0.252 242 I C -0.176 175.626 176.117 -0.524 0.000 1.142 242 I CA 1.072 62.052 61.300 -0.533 0.000 1.451 242 I CB -0.317 37.162 38.000 -0.868 0.000 1.093 242 I HN 0.087 nan 8.210 nan 0.000 0.430 243 Y N 0.652 120.811 120.300 -0.235 0.000 2.477 243 Y HA 0.734 5.284 4.550 -0.000 0.000 0.347 243 Y C -0.170 175.745 175.900 0.024 0.000 0.981 243 Y CA -1.964 55.992 58.100 -0.241 0.000 1.033 243 Y CB 1.727 39.884 38.460 -0.504 0.000 1.245 243 Y HN -0.008 nan 8.280 nan 0.000 0.455 244 S N 2.886 118.728 115.700 0.236 0.000 2.582 244 S HA 0.665 5.135 4.470 -0.000 0.000 0.287 244 S C -1.632 173.055 174.600 0.146 0.000 1.146 244 S CA -0.601 57.688 58.200 0.148 0.000 0.941 244 S CB 0.373 63.575 63.200 0.002 0.000 1.115 244 S HN 0.971 nan 8.310 nan 0.000 0.458 245 N N 2.488 121.269 118.700 0.135 0.000 3.364 245 N HA 0.333 5.073 4.740 -0.000 0.000 0.294 245 N C 0.197 175.688 175.510 -0.031 0.000 1.562 245 N CA -0.639 52.459 53.050 0.081 0.000 0.862 245 N CB 0.007 38.600 38.487 0.178 0.000 1.691 245 N HN 0.506 nan 8.380 nan 0.000 0.572 246 K N -1.005 119.297 120.400 -0.162 0.000 2.442 246 K HA 0.043 4.362 4.320 -0.000 0.000 0.198 246 K C 0.163 176.495 176.600 -0.446 0.000 1.044 246 K CA 1.239 57.315 56.287 -0.351 0.000 0.948 246 K CB -0.487 31.707 32.500 -0.510 0.000 0.762 246 K HN 0.336 nan 8.250 nan 0.000 0.472 247 F N 1.014 120.954 119.950 -0.017 0.000 2.582 247 F HA 0.319 4.846 4.527 -0.000 0.000 0.290 247 F C 1.265 176.906 175.800 -0.265 0.000 1.115 247 F CA 0.267 58.238 58.000 -0.049 0.000 1.445 247 F CB 0.915 39.959 39.000 0.074 0.000 1.126 247 F HN 0.199 nan 8.300 nan 0.000 0.574 248 G N -0.008 108.592 108.800 -0.333 0.000 2.506 248 G HA2 0.573 4.532 3.960 -0.000 0.000 0.292 248 G HA3 0.573 4.532 3.960 -0.000 0.000 0.292 248 G C -1.710 172.780 174.900 -0.683 0.000 1.425 248 G CA -1.157 43.389 45.100 -0.922 0.000 0.788 248 G HN 0.105 nan 8.290 nan 0.000 0.490 249 R N -1.208 118.996 120.500 -0.493 0.000 2.668 249 R HA 0.649 4.988 4.340 -0.000 0.000 0.272 249 R C -1.952 174.379 176.300 0.051 0.000 1.019 249 R CA -1.149 54.895 56.100 -0.093 0.000 0.894 249 R CB 2.388 32.570 30.300 -0.196 0.000 1.228 249 R HN 0.516 nan 8.270 nan 0.000 0.460 250 W N 4.214 125.456 121.300 -0.097 0.000 2.475 250 W HA 0.411 5.071 4.660 -0.000 0.000 0.320 250 W C -1.746 174.540 176.519 -0.389 0.000 1.022 250 W CA -1.442 55.822 57.345 -0.135 0.000 1.240 250 W CB 1.196 30.643 29.460 -0.022 0.000 1.328 250 W HN 0.641 nan 8.180 nan 0.000 0.439 251 Y N 3.449 123.808 120.300 0.097 0.000 2.361 251 Y HA 0.417 4.966 4.550 -0.000 0.000 0.332 251 Y C 0.222 176.184 175.900 0.104 0.000 1.101 251 Y CA -0.390 57.743 58.100 0.054 0.000 1.137 251 Y CB 1.852 40.300 38.460 -0.019 0.000 1.207 251 Y HN 0.408 nan 8.280 nan 0.000 0.463 252 E N 3.091 123.415 120.200 0.206 0.000 2.354 252 E HA 0.463 4.813 4.350 -0.000 0.000 0.283 252 E C -1.774 174.862 176.600 0.059 0.000 0.938 252 E CA -0.664 55.810 56.400 0.122 0.000 0.777 252 E CB 1.440 31.169 29.700 0.048 0.000 1.222 252 E HN 0.662 nan 8.360 nan 0.000 0.423 253 M N 2.961 122.619 119.600 0.096 0.000 2.321 253 M HA 0.373 4.853 4.480 -0.000 0.000 0.315 253 M C -0.554 175.807 176.300 0.101 0.000 1.052 253 M CA -0.618 54.730 55.300 0.081 0.000 0.936 253 M CB 2.113 34.791 32.600 0.129 0.000 1.639 253 M HN 0.678 nan 8.290 nan 0.000 0.433 254 T N -0.667 113.912 114.554 0.042 0.000 2.940 254 T HA 0.550 4.900 4.350 -0.000 0.000 0.288 254 T C -2.472 172.254 174.700 0.044 0.000 1.045 254 T CA -1.906 60.244 62.100 0.084 0.000 1.018 254 T CB 1.586 70.465 68.868 0.019 0.000 1.151 254 T HN 0.264 nan 8.240 nan 0.000 0.529 255 P HA -0.069 nan 4.420 nan 0.000 0.217 255 P C 0.973 178.271 177.300 -0.003 0.000 1.148 255 P CA 1.054 64.172 63.100 0.031 0.000 0.828 255 P CB -0.006 31.730 31.700 0.060 0.000 0.783 256 E N -0.694 119.507 120.200 0.002 0.000 2.338 256 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 256 E C 1.455 178.036 176.600 -0.032 0.000 1.007 256 E CA 1.057 57.448 56.400 -0.014 0.000 0.849 256 E CB -0.420 29.272 29.700 -0.013 0.000 0.774 256 E HN 0.331 nan 8.360 nan 0.000 0.506 257 K N -0.479 119.894 120.400 -0.044 0.000 2.360 257 K HA 0.152 4.472 4.320 -0.000 0.000 0.196 257 K C 0.272 176.806 176.600 -0.109 0.000 1.049 257 K CA -0.052 56.197 56.287 -0.063 0.000 1.049 257 K CB 0.562 33.030 32.500 -0.054 0.000 0.881 257 K HN -0.057 nan 8.250 nan 0.000 0.542 258 N N 0.255 118.869 118.700 -0.145 0.000 2.287 258 N HA 0.132 4.872 4.740 -0.000 0.000 0.289 258 N C -2.527 172.873 175.510 -0.183 0.000 1.066 258 N CA -1.727 51.178 53.050 -0.242 0.000 0.841 258 N CB 2.191 40.367 38.487 -0.519 0.000 1.599 258 N HN -0.281 nan 8.380 nan 0.000 0.476 259 P HA -0.146 nan 4.420 nan 0.000 0.215 259 P C 0.842 178.097 177.300 -0.076 0.000 1.157 259 P CA 1.488 64.534 63.100 -0.089 0.000 0.863 259 P CB 0.636 32.296 31.700 -0.066 0.000 0.787 260 Q N -0.894 118.844 119.800 -0.102 0.000 2.084 260 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 260 Q C 2.342 178.338 176.000 -0.007 0.000 0.978 260 Q CA 1.001 56.789 55.803 -0.025 0.000 0.844 260 Q CB -0.604 28.169 28.738 0.058 0.000 0.898 260 Q HN 0.135 nan 8.270 nan 0.000 0.426 261 L N 1.112 122.285 121.223 -0.083 0.000 2.056 261 L HA -0.167 4.172 4.340 -0.000 0.000 0.207 261 L C 2.229 179.110 176.870 0.018 0.000 1.078 261 L CA 1.744 56.581 54.840 -0.004 0.000 0.749 261 L CB -0.582 41.442 42.059 -0.058 0.000 0.901 261 L HN 0.106 nan 8.230 nan 0.000 0.433 262 K N -0.633 119.758 120.400 -0.014 0.000 2.057 262 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 262 K C 1.698 178.308 176.600 0.017 0.000 1.049 262 K CA 1.546 57.836 56.287 0.004 0.000 0.931 262 K CB -0.024 32.468 32.500 -0.013 0.000 0.714 262 K HN 0.310 nan 8.250 nan 0.000 0.440 263 D N 0.632 121.039 120.400 0.011 0.000 2.144 263 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 263 D C 1.805 178.125 176.300 0.033 0.000 0.984 263 D CA 1.060 55.070 54.000 0.016 0.000 0.834 263 D CB 0.088 40.894 40.800 0.009 0.000 0.955 263 D HN 0.279 nan 8.370 nan 0.000 0.465 264 L N 0.085 121.340 121.223 0.053 0.000 2.509 264 L HA -0.022 4.318 4.340 -0.000 0.000 0.222 264 L C 0.313 177.238 176.870 0.091 0.000 1.123 264 L CA -0.010 54.879 54.840 0.081 0.000 0.856 264 L CB -0.039 42.087 42.059 0.110 0.000 0.985 264 L HN -0.084 nan 8.230 nan 0.000 0.456 265 D N 0.591 121.033 120.400 0.070 0.000 2.699 265 D HA -0.166 4.474 4.640 -0.000 0.000 0.239 265 D C -0.890 175.445 176.300 0.058 0.000 1.136 265 D CA 0.316 54.356 54.000 0.066 0.000 0.668 265 D CB -0.793 40.044 40.800 0.062 0.000 1.060 265 D HN -0.031 nan 8.370 nan 0.000 0.429 266 V N 1.419 121.378 119.914 0.075 0.000 2.789 266 V HA 0.735 4.855 4.120 -0.000 0.000 0.311 266 V C 0.275 176.453 176.094 0.141 0.000 1.073 266 V CA -0.910 61.415 62.300 0.043 0.000 0.921 266 V CB 1.875 33.752 31.823 0.092 0.000 1.009 266 V HN 0.217 nan 8.190 nan 0.000 0.426 267 F N 3.823 123.842 119.950 0.114 0.000 2.541 267 F HA 0.934 5.461 4.527 -0.000 0.000 0.331 267 F C -0.415 175.446 175.800 0.101 0.000 1.057 267 F CA -1.170 56.888 58.000 0.097 0.000 0.975 267 F CB 1.563 40.602 39.000 0.065 0.000 1.246 267 F HN 0.453 nan 8.300 nan 0.000 0.484 268 I N 0.278 121.127 120.570 0.465 0.000 2.608 268 I HA 0.754 4.924 4.170 -0.000 0.000 0.295 268 I C -1.184 174.955 176.117 0.037 0.000 1.049 268 I CA -0.764 60.609 61.300 0.123 0.000 1.063 268 I CB 2.160 40.276 38.000 0.193 0.000 1.248 268 I HN 0.608 nan 8.210 nan 0.000 0.424 269 S N 3.024 118.512 115.700 -0.354 0.000 2.542 269 S HA 0.625 5.095 4.470 -0.000 0.000 0.293 269 S C -0.673 173.577 174.600 -0.584 0.000 1.089 269 S CA -0.713 57.322 58.200 -0.275 0.000 0.961 269 S CB 1.896 65.058 63.200 -0.064 0.000 1.062 269 S HN 0.732 nan 8.310 nan 0.000 0.483 270 S N 1.920 117.396 115.700 -0.373 0.000 2.707 270 S HA 0.620 5.090 4.470 -0.000 0.000 0.303 270 S C -1.279 173.062 174.600 -0.432 0.000 1.132 270 S CA -0.466 57.569 58.200 -0.276 0.000 1.046 270 S CB 0.367 63.564 63.200 -0.005 0.000 1.004 270 S HN 0.485 nan 8.310 nan 0.000 0.483 271 V N 4.858 124.282 119.914 -0.816 0.000 2.448 271 V HA 0.530 4.649 4.120 -0.000 0.000 0.295 271 V C -0.838 174.925 176.094 -0.551 0.000 1.025 271 V CA -0.884 60.890 62.300 -0.876 0.000 0.859 271 V CB 1.911 32.755 31.823 -1.631 0.000 0.988 271 V HN 0.775 nan 8.190 nan 0.000 0.431 272 D N 5.179 125.411 120.400 -0.280 0.000 2.192 272 D HA 0.726 5.366 4.640 -0.000 0.000 0.246 272 D C -0.430 175.728 176.300 -0.237 0.000 1.042 272 D CA -0.142 53.754 54.000 -0.173 0.000 0.847 272 D CB 2.060 42.812 40.800 -0.080 0.000 1.186 272 D HN 0.384 nan 8.370 nan 0.000 0.461 273 M N 1.437 120.964 119.600 -0.122 0.000 2.324 273 M HA 0.222 4.702 4.480 -0.000 0.000 0.288 273 M C -0.300 175.995 176.300 -0.009 0.000 1.097 273 M CA -0.935 54.301 55.300 -0.106 0.000 0.928 273 M CB 3.021 35.646 32.600 0.041 0.000 1.648 273 M HN 0.148 nan 8.290 nan 0.000 0.460 274 K N 1.238 121.644 120.400 0.009 0.000 2.098 274 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 274 K C -0.241 176.411 176.600 0.086 0.000 0.999 274 K CA -0.749 55.565 56.287 0.045 0.000 0.924 274 K CB 1.449 33.971 32.500 0.037 0.000 1.028 274 K HN 0.679 nan 8.250 nan 0.000 0.466 275 E N 0.150 120.395 120.200 0.075 0.000 2.502 275 E HA -0.046 4.304 4.350 -0.000 0.000 0.261 275 E C 0.484 177.145 176.600 0.102 0.000 0.974 275 E CA 1.366 57.814 56.400 0.079 0.000 0.936 275 E CB -0.134 29.604 29.700 0.062 0.000 0.926 275 E HN 0.866 nan 8.360 nan 0.000 0.459 276 G N 2.240 111.094 108.800 0.091 0.000 2.159 276 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.256 276 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.256 276 G C 0.123 175.073 174.900 0.083 0.000 0.977 276 G CA 0.114 45.266 45.100 0.087 0.000 0.652 276 G HN 0.832 nan 8.290 nan 0.000 0.531 277 A N -0.518 122.372 122.820 0.117 0.000 2.293 277 A HA 0.866 5.185 4.320 -0.000 0.000 0.302 277 A C -0.252 177.389 177.584 0.096 0.000 1.119 277 A CA -0.118 51.981 52.037 0.103 0.000 0.823 277 A CB 1.388 20.516 19.000 0.214 0.000 1.097 277 A HN 1.544 nan 8.150 nan 0.000 0.491 278 L N 2.271 123.535 121.223 0.068 0.000 2.356 278 L HA 0.614 4.954 4.340 -0.000 0.000 0.277 278 L C -1.076 175.941 176.870 0.245 0.000 0.996 278 L CA -0.674 54.236 54.840 0.117 0.000 0.822 278 L CB 1.688 43.759 42.059 0.020 0.000 1.256 278 L HN 0.613 nan 8.230 nan 0.000 0.413 279 L N 6.063 127.480 121.223 0.323 0.000 2.283 279 L HA 0.430 4.770 4.340 -0.000 0.000 0.287 279 L C -0.527 176.503 176.870 0.267 0.000 1.073 279 L CA 0.091 55.146 54.840 0.358 0.000 0.822 279 L CB 0.188 42.537 42.059 0.484 0.000 1.186 279 L HN 0.639 nan 8.230 nan 0.000 0.436 280 L N 6.680 128.038 121.223 0.226 0.000 2.516 280 L HA 0.106 4.445 4.340 -0.000 0.000 0.288 280 L C -1.739 175.306 176.870 0.291 0.000 1.246 280 L CA -1.427 53.548 54.840 0.225 0.000 0.844 280 L CB -0.236 41.947 42.059 0.207 0.000 1.106 280 L HN 0.523 nan 8.230 nan 0.000 0.509 281 P HA -0.005 nan 4.420 nan 0.000 0.262 281 P C -1.038 176.282 177.300 0.034 0.000 1.182 281 P CA 0.699 63.836 63.100 0.062 0.000 0.761 281 P CB 0.308 32.031 31.700 0.039 0.000 0.795 282 H N 1.265 120.229 119.070 -0.177 0.000 2.967 282 H HA 0.479 5.035 4.556 -0.000 0.000 0.318 282 H C -1.594 173.647 175.328 -0.145 0.000 1.375 282 H CA -0.859 54.949 56.048 -0.400 0.000 1.132 282 H CB 0.821 29.889 29.762 -1.158 0.000 1.848 282 H HN 0.472 nan 8.280 nan 0.000 0.524 283 Y N -0.850 119.329 120.300 -0.202 0.000 2.562 283 Y HA 0.684 5.234 4.550 0.000 0.000 0.345 283 Y C -1.425 174.474 175.900 -0.001 0.000 1.045 283 Y CA -0.996 57.032 58.100 -0.120 0.000 1.028 283 Y CB 1.834 40.257 38.460 -0.062 0.000 1.297 283 Y HN 0.583 nan 8.280 nan 0.000 0.463 284 S N 1.696 117.548 115.700 0.252 0.000 2.457 284 S HA 0.192 4.662 4.470 -0.000 0.000 0.289 284 S C 0.903 175.699 174.600 0.326 0.000 1.163 284 S CA -0.148 58.170 58.200 0.196 0.000 1.078 284 S CB 1.317 64.664 63.200 0.246 0.000 0.987 284 S HN 0.888 nan 8.310 nan 0.000 0.482 285 S N 4.062 119.908 115.700 0.243 0.000 2.359 285 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 285 S C 1.326 176.048 174.600 0.203 0.000 1.035 285 S CA 1.420 59.804 58.200 0.307 0.000 1.018 285 S CB -0.329 62.986 63.200 0.190 0.000 0.876 285 S HN 0.849 nan 8.310 nan 0.000 0.448 286 K N 0.089 120.582 120.400 0.154 0.000 2.529 286 K HA 0.588 4.908 4.320 -0.000 0.000 0.215 286 K C 0.363 177.015 176.600 0.086 0.000 1.286 286 K CA 0.192 56.544 56.287 0.107 0.000 0.997 286 K CB 0.502 33.056 32.500 0.089 0.000 1.063 286 K HN 0.339 nan 8.250 nan 0.000 0.590 287 A N 2.076 124.973 122.820 0.127 0.000 2.354 287 A HA 0.526 4.846 4.320 -0.000 0.000 0.269 287 A C -0.281 177.303 177.584 -0.001 0.000 1.109 287 A CA -0.641 51.441 52.037 0.076 0.000 0.800 287 A CB 0.071 19.209 19.000 0.229 0.000 1.045 287 A HN 0.330 nan 8.150 nan 0.000 0.489 288 I N 2.817 123.318 120.570 -0.115 0.000 2.304 288 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 288 I C -0.596 175.397 176.117 -0.206 0.000 1.018 288 I CA -0.461 60.735 61.300 -0.173 0.000 1.260 288 I CB 1.453 39.315 38.000 -0.229 0.000 1.390 288 I HN 0.265 nan 8.210 nan 0.000 0.475 289 V N 7.927 127.767 119.914 -0.123 0.000 2.394 289 V HA 0.395 4.515 4.120 -0.000 0.000 0.282 289 V C 0.149 176.213 176.094 -0.050 0.000 1.031 289 V CA -0.430 61.832 62.300 -0.063 0.000 0.881 289 V CB 1.699 33.592 31.823 0.116 0.000 0.982 289 V HN 0.478 nan 8.190 nan 0.000 0.451 290 I N 6.651 127.208 120.570 -0.021 0.000 2.359 290 I HA 0.447 4.617 4.170 -0.000 0.000 0.284 290 I C 0.096 176.343 176.117 0.216 0.000 1.018 290 I CA -0.209 61.124 61.300 0.056 0.000 1.173 290 I CB 1.120 39.141 38.000 0.034 0.000 1.326 290 I HN 0.661 nan 8.210 nan 0.000 0.462 291 M N 6.432 126.175 119.600 0.239 0.000 2.598 291 M HA 0.826 5.306 4.480 -0.000 0.000 0.317 291 M C -1.357 175.142 176.300 0.332 0.000 1.201 291 M CA -0.749 54.709 55.300 0.263 0.000 0.971 291 M CB 2.723 35.409 32.600 0.144 0.000 1.657 291 M HN 0.294 nan 8.290 nan 0.000 0.470 292 V N 3.239 123.371 119.914 0.365 0.000 2.686 292 V HA 0.478 4.597 4.120 -0.000 0.000 0.306 292 V C -0.927 175.377 176.094 0.349 0.000 1.065 292 V CA -0.882 61.640 62.300 0.370 0.000 0.894 292 V CB 2.218 34.274 31.823 0.388 0.000 1.004 292 V HN 0.832 nan 8.190 nan 0.000 0.424 293 I N 5.715 126.467 120.570 0.303 0.000 2.452 293 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 293 I C 1.301 177.554 176.117 0.226 0.000 1.079 293 I CA 0.666 62.129 61.300 0.272 0.000 1.387 293 I CB 0.302 38.440 38.000 0.229 0.000 1.404 293 I HN 0.871 nan 8.210 nan 0.000 0.522 294 N N 5.347 124.174 118.700 0.213 0.000 2.124 294 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 294 N C 0.032 175.612 175.510 0.116 0.000 1.045 294 N CA 0.626 53.762 53.050 0.144 0.000 0.846 294 N CB 0.639 39.197 38.487 0.119 0.000 1.020 294 N HN 0.661 nan 8.380 nan 0.000 0.432 295 E N -1.467 118.802 120.200 0.116 0.000 2.356 295 E HA 0.492 4.842 4.350 -0.000 0.000 0.275 295 E C -0.833 175.830 176.600 0.105 0.000 0.904 295 E CA -0.526 55.931 56.400 0.095 0.000 0.757 295 E CB 2.429 32.169 29.700 0.068 0.000 1.232 295 E HN 0.484 nan 8.360 nan 0.000 0.442 296 G N 1.569 110.425 108.800 0.093 0.000 2.566 296 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.599 296 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.599 296 G C -1.195 173.764 174.900 0.099 0.000 1.292 296 G CA -0.853 44.303 45.100 0.092 0.000 0.922 296 G HN 0.428 nan 8.290 nan 0.000 0.514 297 E N -0.842 119.411 120.200 0.088 0.000 2.317 297 E HA 0.844 5.194 4.350 -0.000 0.000 0.270 297 E C 0.202 176.843 176.600 0.068 0.000 0.885 297 E CA 0.171 56.618 56.400 0.079 0.000 0.760 297 E CB 2.071 31.810 29.700 0.066 0.000 1.227 297 E HN 1.708 nan 8.360 nan 0.000 0.434 298 A N 1.679 124.526 122.820 0.045 0.000 2.610 298 A HA 0.697 5.016 4.320 -0.000 0.000 0.291 298 A C -1.440 176.127 177.584 -0.029 0.000 1.086 298 A CA -0.909 51.140 52.037 0.019 0.000 0.677 298 A CB 1.412 20.425 19.000 0.022 0.000 1.278 298 A HN 0.399 nan 8.150 nan 0.000 0.414 299 K N 0.700 121.076 120.400 -0.039 0.000 2.244 299 K HA 0.663 4.983 4.320 -0.000 0.000 0.260 299 K C -1.264 175.268 176.600 -0.113 0.000 0.951 299 K CA -0.251 55.993 56.287 -0.071 0.000 0.826 299 K CB 2.329 34.807 32.500 -0.036 0.000 1.108 299 K HN 0.616 nan 8.250 nan 0.000 0.433 300 I N 1.476 121.930 120.570 -0.192 0.000 2.646 300 I HA 0.275 4.445 4.170 -0.000 0.000 0.299 300 I C -1.154 174.847 176.117 -0.194 0.000 1.036 300 I CA -0.535 60.600 61.300 -0.275 0.000 1.074 300 I CB 1.696 39.336 38.000 -0.601 0.000 1.258 300 I HN 0.619 nan 8.210 nan 0.000 0.430 301 E N 6.925 127.045 120.200 -0.134 0.000 2.241 301 E HA 0.372 4.722 4.350 -0.000 0.000 0.263 301 E C -1.612 174.992 176.600 0.006 0.000 0.882 301 E CA -0.723 55.660 56.400 -0.028 0.000 0.769 301 E CB 2.839 32.532 29.700 -0.011 0.000 1.185 301 E HN 0.369 nan 8.360 nan 0.000 0.415 302 L N 3.289 124.596 121.223 0.139 0.000 2.329 302 L HA 0.465 4.805 4.340 -0.000 0.000 0.279 302 L C -1.359 175.654 176.870 0.238 0.000 1.014 302 L CA -0.770 54.192 54.840 0.203 0.000 0.814 302 L CB 1.774 44.051 42.059 0.363 0.000 1.257 302 L HN 0.290 nan 8.230 nan 0.000 0.424 303 V N 5.095 125.095 119.914 0.143 0.000 2.384 303 V HA 0.852 4.972 4.120 -0.000 0.000 0.287 303 V C 0.560 176.650 176.094 -0.007 0.000 1.020 303 V CA 0.006 62.353 62.300 0.079 0.000 0.850 303 V CB 0.759 32.577 31.823 -0.008 0.000 0.987 303 V HN 0.951 nan 8.190 nan 0.000 0.436 304 G N 3.954 112.794 108.800 0.066 0.000 3.108 304 G HA2 0.860 4.820 3.960 -0.000 0.000 0.268 304 G HA3 0.860 4.820 3.960 -0.000 0.000 0.268 304 G C -1.452 173.383 174.900 -0.108 0.000 1.361 304 G CA -0.770 44.243 45.100 -0.145 0.000 1.047 304 G HN 0.544 nan 8.290 nan 0.000 0.540 305 L N -0.342 120.812 121.223 -0.115 0.000 2.409 305 L HA 0.664 5.004 4.340 -0.000 0.000 0.262 305 L C -0.528 176.352 176.870 0.018 0.000 0.992 305 L CA -0.710 54.092 54.840 -0.064 0.000 0.817 305 L CB 2.662 44.651 42.059 -0.116 0.000 1.350 305 L HN 0.465 nan 8.230 nan 0.000 0.411 306 S N 0.310 116.021 115.700 0.018 0.000 2.575 306 S HA 0.255 4.725 4.470 -0.000 0.000 0.278 306 S C -1.387 173.223 174.600 0.017 0.000 1.139 306 S CA -0.627 57.597 58.200 0.040 0.000 0.954 306 S CB 1.986 65.222 63.200 0.060 0.000 1.054 306 S HN 0.625 nan 8.310 nan 0.000 0.483 307 D N 1.793 122.205 120.400 0.020 0.000 2.325 307 D HA 0.188 4.828 4.640 -0.000 0.000 0.251 307 D C 0.700 177.007 176.300 0.011 0.000 1.196 307 D CA -0.095 53.911 54.000 0.010 0.000 0.866 307 D CB 0.776 41.583 40.800 0.012 0.000 1.101 307 D HN 0.242 nan 8.370 nan 0.000 0.476 308 Q N 2.179 121.982 119.800 0.005 0.000 2.403 308 Q HA -0.001 4.339 4.340 -0.000 0.000 0.203 308 Q C -0.107 175.895 176.000 0.004 0.000 0.932 308 Q CA 0.307 56.112 55.803 0.004 0.000 0.945 308 Q CB 0.362 29.099 28.738 -0.001 0.000 1.045 308 Q HN 0.516 nan 8.270 nan 0.000 0.511 309 Q N 1.069 120.871 119.800 0.004 0.000 2.372 309 Q HA 0.162 4.502 4.340 -0.000 0.000 0.259 309 Q C -0.010 175.993 176.000 0.006 0.000 0.993 309 Q CA -0.032 55.773 55.803 0.003 0.000 0.854 309 Q CB 1.014 29.752 28.738 0.001 0.000 1.231 309 Q HN 0.253 nan 8.270 nan 0.000 0.462 310 Q N 1.798 121.601 119.800 0.006 0.000 2.360 310 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 310 Q C -0.191 175.813 176.000 0.007 0.000 0.915 310 Q CA 0.086 55.894 55.803 0.008 0.000 0.943 310 Q CB 0.650 29.393 28.738 0.008 0.000 1.064 310 Q HN 0.310 nan 8.270 nan 0.000 0.511 311 Q N 1.588 121.391 119.800 0.005 0.000 2.503 311 Q HA 0.094 4.434 4.340 -0.000 0.000 0.227 311 Q C 0.136 176.138 176.000 0.004 0.000 1.109 311 Q CA 0.087 55.892 55.803 0.004 0.000 0.922 311 Q CB 0.316 29.056 28.738 0.003 0.000 1.249 311 Q HN 0.024 nan 8.270 nan 0.000 0.530 312 K N 1.689 122.092 120.400 0.006 0.000 2.037 312 K HA -0.326 3.993 4.320 -0.000 0.000 0.229 312 K C 0.854 177.456 176.600 0.004 0.000 1.040 312 K CA 2.492 58.783 56.287 0.006 0.000 0.981 312 K CB -0.171 32.333 32.500 0.007 0.000 0.749 312 K HN 0.779 nan 8.250 nan 0.000 0.451 313 Q N 1.669 121.471 119.800 0.004 0.000 2.319 313 Q HA -0.001 4.339 4.340 -0.000 0.000 0.217 313 Q C -0.287 175.714 176.000 0.002 0.000 0.924 313 Q CA 0.455 56.260 55.803 0.003 0.000 0.964 313 Q CB -0.057 28.682 28.738 0.002 0.000 1.025 313 Q HN 0.333 nan 8.270 nan 0.000 0.465 314 Q N 0.817 120.618 119.800 0.001 0.000 2.394 314 Q HA 0.242 4.582 4.340 -0.000 0.000 0.273 314 Q C -1.150 174.849 176.000 -0.001 0.000 1.089 314 Q CA -0.735 55.068 55.803 0.000 0.000 0.812 314 Q CB 2.303 31.042 28.738 0.001 0.000 1.353 314 Q HN 0.321 nan 8.270 nan 0.000 0.438 315 E N 1.810 122.009 120.200 -0.002 0.000 2.568 315 E HA -0.146 4.204 4.350 -0.000 0.000 0.262 315 E C -0.499 176.099 176.600 -0.004 0.000 0.961 315 E CA 0.364 56.761 56.400 -0.004 0.000 0.945 315 E CB 0.618 30.315 29.700 -0.005 0.000 0.924 315 E HN 0.383 nan 8.360 nan 0.000 0.467 316 E N 2.196 122.393 120.200 -0.004 0.000 2.392 316 E HA 0.048 4.398 4.350 -0.000 0.000 0.259 316 E C -1.111 175.485 176.600 -0.008 0.000 1.108 316 E CA -0.007 56.391 56.400 -0.005 0.000 0.916 316 E CB 0.890 30.587 29.700 -0.005 0.000 0.989 316 E HN 0.271 nan 8.360 nan 0.000 0.432 317 S N 4.098 119.793 115.700 -0.007 0.000 2.423 317 S HA 0.277 4.747 4.470 -0.000 0.000 0.213 317 S C -1.039 173.554 174.600 -0.011 0.000 1.131 317 S CA -0.665 57.529 58.200 -0.010 0.000 1.155 317 S CB -0.033 63.163 63.200 -0.008 0.000 1.202 317 S HN 0.439 nan 8.310 nan 0.000 0.441 318 L N 3.525 124.738 121.223 -0.017 0.000 2.326 318 L HA 0.583 4.923 4.340 -0.000 0.000 0.278 318 L C 0.398 177.253 176.870 -0.025 0.000 1.092 318 L CA -0.293 54.535 54.840 -0.021 0.000 0.810 318 L CB 1.036 43.076 42.059 -0.031 0.000 1.153 318 L HN 0.540 nan 8.230 nan 0.000 0.439 319 E N 1.699 121.884 120.200 -0.024 0.000 2.238 319 E HA 0.344 4.694 4.350 -0.000 0.000 0.267 319 E C -1.088 175.489 176.600 -0.039 0.000 0.887 319 E CA -0.917 55.466 56.400 -0.029 0.000 0.769 319 E CB 2.914 32.600 29.700 -0.024 0.000 1.187 319 E HN 0.228 nan 8.360 nan 0.000 0.416 320 V N 3.675 123.562 119.914 -0.045 0.000 2.540 320 V HA -0.054 4.066 4.120 -0.000 0.000 0.297 320 V C 0.101 176.152 176.094 -0.071 0.000 1.024 320 V CA 0.303 62.569 62.300 -0.056 0.000 1.105 320 V CB 0.470 32.264 31.823 -0.048 0.000 0.938 320 V HN 0.558 nan 8.190 nan 0.000 0.482 321 Q N 4.859 124.608 119.800 -0.085 0.000 2.282 321 Q HA 0.518 4.858 4.340 -0.000 0.000 0.260 321 Q C -0.514 175.336 176.000 -0.250 0.000 0.964 321 Q CA -0.501 55.189 55.803 -0.188 0.000 0.880 321 Q CB 2.272 30.908 28.738 -0.170 0.000 1.286 321 Q HN 0.636 nan 8.270 nan 0.000 0.445 322 R N 2.240 122.541 120.500 -0.332 0.000 2.310 322 R HA 0.442 4.782 4.340 -0.000 0.000 0.324 322 R C -0.908 175.212 176.300 -0.299 0.000 0.955 322 R CA -0.438 55.536 56.100 -0.209 0.000 0.830 322 R CB 0.904 31.143 30.300 -0.101 0.000 1.154 322 R HN 0.440 nan 8.270 nan 0.000 0.458 323 Y N 2.297 122.685 120.300 0.147 0.000 2.356 323 Y HA 0.440 4.990 4.550 -0.000 0.000 0.334 323 Y C 0.387 176.414 175.900 0.212 0.000 0.958 323 Y CA -0.719 57.517 58.100 0.228 0.000 1.196 323 Y CB 1.358 40.046 38.460 0.380 0.000 1.137 323 Y HN 0.293 nan 8.280 nan 0.000 0.485 324 R N 1.877 122.539 120.500 0.270 0.000 2.888 324 R HA 0.977 5.317 4.340 -0.000 0.000 0.266 324 R C -1.204 175.162 176.300 0.111 0.000 1.020 324 R CA -1.289 54.900 56.100 0.149 0.000 0.963 324 R CB 2.283 32.617 30.300 0.057 0.000 1.197 324 R HN 0.697 nan 8.270 nan 0.000 0.481 325 A N 0.910 123.705 122.820 -0.041 0.000 2.597 325 A HA 0.339 4.659 4.320 -0.000 0.000 0.292 325 A C -1.704 175.714 177.584 -0.276 0.000 1.057 325 A CA -0.822 51.072 52.037 -0.238 0.000 0.674 325 A CB 1.555 20.258 19.000 -0.496 0.000 1.278 325 A HN 0.682 nan 8.150 nan 0.000 0.416 326 E N 1.137 121.162 120.200 -0.293 0.000 2.109 326 E HA 0.515 4.865 4.350 -0.000 0.000 0.278 326 E C -1.065 175.441 176.600 -0.157 0.000 0.954 326 E CA -0.345 55.965 56.400 -0.150 0.000 0.779 326 E CB 1.400 31.072 29.700 -0.047 0.000 1.093 326 E HN 0.505 nan 8.360 nan 0.000 0.401 327 L N 2.084 123.265 121.223 -0.071 0.000 2.307 327 L HA 0.472 4.811 4.340 -0.000 0.000 0.282 327 L C 0.154 177.102 176.870 0.129 0.000 1.051 327 L CA -0.423 54.459 54.840 0.071 0.000 0.804 327 L CB 1.429 43.519 42.059 0.051 0.000 1.197 327 L HN 0.450 nan 8.230 nan 0.000 0.431 328 S N 0.091 115.916 115.700 0.209 0.000 2.704 328 S HA 0.244 4.714 4.470 -0.000 0.000 0.296 328 S C -0.831 173.884 174.600 0.193 0.000 1.138 328 S CA -0.828 57.477 58.200 0.175 0.000 0.875 328 S CB 1.868 65.168 63.200 0.167 0.000 1.151 328 S HN 0.631 nan 8.310 nan 0.000 0.500 329 E N 0.726 121.018 120.200 0.153 0.000 2.708 329 E HA -0.113 4.237 4.350 -0.000 0.000 0.260 329 E C -0.436 176.258 176.600 0.156 0.000 0.937 329 E CA 0.799 57.285 56.400 0.142 0.000 0.953 329 E CB 0.003 29.764 29.700 0.103 0.000 0.915 329 E HN 0.566 nan 8.360 nan 0.000 0.487 330 D N 1.709 122.206 120.400 0.162 0.000 2.837 330 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 330 D C -0.622 175.846 176.300 0.280 0.000 1.033 330 D CA 1.403 55.495 54.000 0.154 0.000 1.021 330 D CB -0.878 39.944 40.800 0.037 0.000 1.101 330 D HN 0.528 nan 8.370 nan 0.000 0.431 331 D N 0.087 120.687 120.400 0.332 0.000 2.382 331 D HA 0.310 4.950 4.640 -0.000 0.000 0.240 331 D C 0.389 176.974 176.300 0.474 0.000 1.146 331 D CA 0.140 54.408 54.000 0.447 0.000 0.897 331 D CB 1.128 42.246 40.800 0.529 0.000 1.197 331 D HN -0.119 nan 8.370 nan 0.000 0.432 332 V N 2.391 122.612 119.914 0.512 0.000 2.628 332 V HA 0.530 4.650 4.120 -0.000 0.000 0.306 332 V C -0.732 175.709 176.094 0.579 0.000 1.045 332 V CA -0.819 61.761 62.300 0.465 0.000 0.905 332 V CB 1.709 33.719 31.823 0.312 0.000 0.997 332 V HN 0.389 nan 8.190 nan 0.000 0.436 333 F N 3.433 123.593 119.950 0.351 0.000 2.581 333 F HA 0.732 5.259 4.527 -0.000 0.000 0.311 333 F C -0.725 175.216 175.800 0.235 0.000 1.113 333 F CA -0.565 57.655 58.000 0.366 0.000 0.935 333 F CB 1.953 41.111 39.000 0.263 0.000 1.232 333 F HN 0.252 nan 8.300 nan 0.000 0.445 334 V N 6.834 126.709 119.914 -0.065 0.000 2.435 334 V HA 0.432 4.551 4.120 -0.000 0.000 0.290 334 V C -0.142 175.893 176.094 -0.098 0.000 1.030 334 V CA -0.586 61.686 62.300 -0.047 0.000 0.881 334 V CB 1.643 33.433 31.823 -0.054 0.000 0.983 334 V HN 0.552 nan 8.190 nan 0.000 0.445 335 I N 7.067 127.617 120.570 -0.034 0.000 2.405 335 I HA 0.342 4.512 4.170 -0.000 0.000 0.280 335 I C -2.425 173.521 176.117 -0.285 0.000 1.027 335 I CA -1.887 59.359 61.300 -0.090 0.000 1.161 335 I CB 1.725 39.771 38.000 0.077 0.000 1.300 335 I HN 0.416 nan 8.210 nan 0.000 0.463 336 P HA 0.026 nan 4.420 nan 0.000 0.268 336 P C -0.163 176.869 177.300 -0.447 0.000 1.208 336 P CA -0.192 62.471 63.100 -0.729 0.000 0.777 336 P CB 0.606 31.392 31.700 -1.524 0.000 0.875 337 A N 2.889 125.567 122.820 -0.236 0.000 2.540 337 A HA 0.354 4.674 4.320 -0.000 0.000 0.239 337 A C 1.350 178.985 177.584 0.085 0.000 1.061 337 A CA 0.714 52.733 52.037 -0.029 0.000 0.758 337 A CB -1.378 17.622 19.000 -0.001 0.000 0.991 337 A HN 0.786 nan 8.150 nan 0.000 0.502 338 A N 0.882 123.797 122.820 0.158 0.000 3.601 338 A HA -0.184 4.136 4.320 -0.000 0.000 0.266 338 A C 0.149 177.761 177.584 0.046 0.000 1.077 338 A CA 1.399 53.468 52.037 0.053 0.000 1.228 338 A CB -2.669 16.315 19.000 -0.027 0.000 1.099 338 A HN 1.267 nan 8.150 nan 0.000 0.916 339 Y N 0.201 120.434 120.300 -0.112 0.000 2.359 339 Y HA 0.467 5.017 4.550 -0.000 0.000 0.334 339 Y C -2.008 173.846 175.900 -0.077 0.000 1.058 339 Y CA -2.113 55.913 58.100 -0.124 0.000 1.244 339 Y CB 0.061 38.421 38.460 -0.166 0.000 1.187 339 Y HN 0.143 nan 8.280 nan 0.000 0.510 340 P HA 0.171 nan 4.420 nan 0.000 0.271 340 P C -0.894 176.376 177.300 -0.050 0.000 1.218 340 P CA 0.040 63.142 63.100 0.004 0.000 0.780 340 P CB 1.129 32.827 31.700 -0.002 0.000 0.901 341 V N 1.670 121.462 119.914 -0.203 0.000 3.120 341 V HA 0.835 4.955 4.120 -0.000 0.000 0.303 341 V C -1.644 174.320 176.094 -0.217 0.000 1.238 341 V CA -0.693 61.491 62.300 -0.193 0.000 1.008 341 V CB 2.141 33.854 31.823 -0.184 0.000 1.064 341 V HN 0.670 nan 8.190 nan 0.000 0.434 342 A N 5.508 128.279 122.820 -0.082 0.000 2.549 342 A HA 0.931 5.251 4.320 -0.000 0.000 0.297 342 A C -1.576 176.012 177.584 0.006 0.000 1.061 342 A CA -0.525 51.525 52.037 0.022 0.000 0.690 342 A CB 1.730 20.747 19.000 0.028 0.000 1.287 342 A HN 0.821 nan 8.150 nan 0.000 0.402 343 I N 1.762 122.381 120.570 0.082 0.000 2.499 343 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 343 I C -0.749 175.425 176.117 0.095 0.000 1.048 343 I CA -0.696 60.627 61.300 0.038 0.000 1.062 343 I CB 2.325 40.341 38.000 0.026 0.000 1.238 343 I HN 0.685 nan 8.210 nan 0.000 0.426 344 N N 5.386 124.114 118.700 0.047 0.000 2.469 344 N HA 0.504 5.244 4.740 -0.000 0.000 0.253 344 N C -0.604 174.945 175.510 0.065 0.000 0.970 344 N CA -0.329 52.758 53.050 0.061 0.000 0.940 344 N CB 1.585 40.090 38.487 0.029 0.000 1.128 344 N HN 0.690 nan 8.380 nan 0.000 0.503 345 A N 2.850 125.730 122.820 0.101 0.000 2.395 345 A HA 0.251 4.571 4.320 -0.000 0.000 0.286 345 A C 1.253 178.882 177.584 0.075 0.000 1.193 345 A CA -0.185 51.912 52.037 0.100 0.000 0.852 345 A CB -0.419 18.658 19.000 0.127 0.000 1.118 345 A HN 0.812 nan 8.150 nan 0.000 0.524 346 T N -0.429 114.161 114.554 0.061 0.000 3.113 346 T HA 0.252 4.602 4.350 -0.000 0.000 0.256 346 T C 0.710 175.443 174.700 0.055 0.000 1.131 346 T CA 0.644 62.775 62.100 0.051 0.000 1.074 346 T CB -0.563 68.329 68.868 0.041 0.000 0.944 346 T HN 1.322 nan 8.240 nan 0.000 0.516 347 S N 0.096 115.834 115.700 0.063 0.000 2.656 347 S HA 0.470 4.940 4.470 -0.000 0.000 0.273 347 S C -1.358 173.281 174.600 0.065 0.000 1.168 347 S CA -1.182 57.054 58.200 0.059 0.000 0.817 347 S CB 0.723 63.957 63.200 0.056 0.000 1.146 347 S HN 0.073 nan 8.310 nan 0.000 0.475 348 N N 0.615 119.348 118.700 0.055 0.000 2.412 348 N HA 0.385 5.125 4.740 -0.000 0.000 0.258 348 N C -0.701 174.846 175.510 0.062 0.000 1.236 348 N CA 0.156 53.236 53.050 0.050 0.000 0.882 348 N CB 0.303 38.812 38.487 0.036 0.000 1.066 348 N HN 0.680 nan 8.380 nan 0.000 0.465 349 L N 2.263 123.527 121.223 0.068 0.000 2.393 349 L HA 0.589 4.928 4.340 -0.000 0.000 0.260 349 L C -1.045 175.873 176.870 0.080 0.000 1.002 349 L CA -0.702 54.199 54.840 0.101 0.000 0.818 349 L CB 2.213 44.364 42.059 0.154 0.000 1.369 349 L HN 0.596 nan 8.230 nan 0.000 0.412 350 N N 2.069 120.834 118.700 0.107 0.000 2.425 350 N HA 0.677 5.417 4.740 -0.000 0.000 0.289 350 N C -1.752 173.849 175.510 0.151 0.000 1.074 350 N CA -0.488 52.583 53.050 0.035 0.000 0.905 350 N CB 1.300 39.795 38.487 0.014 0.000 1.586 350 N HN 0.527 nan 8.380 nan 0.000 0.490 351 F N 1.415 121.387 119.950 0.036 0.000 2.603 351 F HA 0.754 5.281 4.527 -0.000 0.000 0.317 351 F C -1.561 174.277 175.800 0.063 0.000 1.066 351 F CA -1.211 56.830 58.000 0.068 0.000 0.941 351 F CB 1.120 40.153 39.000 0.055 0.000 1.291 351 F HN 0.301 nan 8.300 nan 0.000 0.472 352 F N 1.522 121.580 119.950 0.179 0.000 2.556 352 F HA 0.889 5.415 4.527 -0.000 0.000 0.327 352 F C -0.985 174.869 175.800 0.090 0.000 1.059 352 F CA -0.841 57.157 58.000 -0.003 0.000 0.953 352 F CB 1.938 40.884 39.000 -0.089 0.000 1.227 352 F HN 0.973 nan 8.300 nan 0.000 0.478 353 A N 3.652 125.995 122.820 -0.794 0.000 2.574 353 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 353 A C -2.135 175.082 177.584 -0.610 0.000 1.062 353 A CA -0.490 51.336 52.037 -0.353 0.000 0.686 353 A CB 0.679 19.710 19.000 0.051 0.000 1.285 353 A HN 0.624 nan 8.150 nan 0.000 0.403 354 F N 0.945 120.843 119.950 -0.087 0.000 2.436 354 F HA 0.582 5.109 4.527 -0.000 0.000 0.340 354 F C 1.052 176.598 175.800 -0.423 0.000 1.113 354 F CA -0.205 57.704 58.000 -0.152 0.000 1.022 354 F CB 2.490 41.477 39.000 -0.021 0.000 1.128 354 F HN 0.695 nan 8.300 nan 0.000 0.466 355 G N 4.459 112.815 108.800 -0.739 0.000 2.415 355 G HA2 0.593 4.553 3.960 -0.000 0.000 0.317 355 G HA3 0.593 4.553 3.960 -0.000 0.000 0.317 355 G C -0.903 173.567 174.900 -0.716 0.000 1.152 355 G CA -0.358 43.947 45.100 -1.325 0.000 0.956 355 G HN 0.368 nan 8.290 nan 0.000 0.458 356 I N 1.575 121.866 120.570 -0.466 0.000 2.532 356 I HA 0.278 4.447 4.170 -0.000 0.000 0.292 356 I C 1.224 177.216 176.117 -0.209 0.000 1.014 356 I CA -0.348 60.730 61.300 -0.369 0.000 1.340 356 I CB 1.259 38.912 38.000 -0.578 0.000 1.422 356 I HN 0.778 nan 8.210 nan 0.000 0.528 357 N N 3.170 121.813 118.700 -0.096 0.000 2.758 357 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 357 N C 0.846 176.370 175.510 0.022 0.000 1.076 357 N CA 0.458 53.499 53.050 -0.014 0.000 0.696 357 N CB -0.141 38.337 38.487 -0.014 0.000 0.979 357 N HN 0.802 nan 8.380 nan 0.000 0.550 358 A N 0.476 123.316 122.820 0.033 0.000 1.968 358 A HA -0.104 4.215 4.320 -0.000 0.000 0.217 358 A C 0.877 178.583 177.584 0.202 0.000 1.169 358 A CA 0.979 53.122 52.037 0.178 0.000 0.638 358 A CB -0.151 18.977 19.000 0.214 0.000 0.812 358 A HN 0.674 nan 8.150 nan 0.000 0.446 359 E N 0.655 120.927 120.200 0.121 0.000 2.820 359 E HA -0.120 4.229 4.350 -0.000 0.000 0.251 359 E C -0.378 176.271 176.600 0.081 0.000 0.944 359 E CA 0.711 57.165 56.400 0.090 0.000 0.955 359 E CB -0.460 29.276 29.700 0.060 0.000 0.904 359 E HN 0.560 nan 8.360 nan 0.000 0.513 360 N N 2.368 121.107 118.700 0.064 0.000 2.741 360 N HA -0.276 4.464 4.740 -0.000 0.000 0.250 360 N C -0.308 175.233 175.510 0.053 0.000 1.115 360 N CA 0.562 53.638 53.050 0.043 0.000 0.724 360 N CB -1.038 37.471 38.487 0.036 0.000 1.090 360 N HN 0.616 nan 8.380 nan 0.000 0.558 361 N N 1.336 120.087 118.700 0.084 0.000 2.454 361 N HA 0.018 4.758 4.740 -0.000 0.000 0.254 361 N C -0.623 174.900 175.510 0.021 0.000 1.228 361 N CA 0.420 53.530 53.050 0.099 0.000 0.900 361 N CB 0.509 39.126 38.487 0.216 0.000 1.089 361 N HN 0.103 nan 8.380 nan 0.000 0.449 362 R N 2.980 123.490 120.500 0.017 0.000 2.409 362 R HA 0.203 4.543 4.340 -0.000 0.000 0.313 362 R C -0.434 175.815 176.300 -0.086 0.000 0.953 362 R CA -0.606 55.472 56.100 -0.035 0.000 0.849 362 R CB 1.018 31.306 30.300 -0.021 0.000 1.171 362 R HN 0.626 nan 8.270 nan 0.000 0.458 363 R N 2.732 123.161 120.500 -0.118 0.000 2.210 363 R HA 0.208 4.548 4.340 -0.000 0.000 0.338 363 R C -0.601 175.548 176.300 -0.251 0.000 1.062 363 R CA -0.084 55.902 56.100 -0.190 0.000 0.902 363 R CB 0.441 30.631 30.300 -0.185 0.000 1.050 363 R HN 0.473 nan 8.270 nan 0.000 0.461 364 N N 5.372 123.764 118.700 -0.514 0.000 2.439 364 N HA 0.116 4.856 4.740 -0.000 0.000 0.249 364 N C -1.016 174.223 175.510 -0.453 0.000 1.003 364 N CA -0.108 52.625 53.050 -0.529 0.000 0.942 364 N CB 0.856 38.725 38.487 -1.030 0.000 1.115 364 N HN 0.293 nan 8.380 nan 0.000 0.505 365 F N 1.160 120.994 119.950 -0.193 0.000 2.382 365 F HA 0.225 4.752 4.527 -0.000 0.000 0.331 365 F C 1.568 177.324 175.800 -0.073 0.000 1.121 365 F CA -0.446 57.487 58.000 -0.112 0.000 1.183 365 F CB 1.123 40.007 39.000 -0.194 0.000 1.207 365 F HN 0.317 nan 8.300 nan 0.000 0.555 366 L N 2.074 123.362 121.223 0.107 0.000 2.808 366 L HA 0.509 4.849 4.340 -0.000 0.000 0.246 366 L C 0.132 177.032 176.870 0.050 0.000 1.153 366 L CA -0.009 54.876 54.840 0.075 0.000 0.956 366 L CB -0.096 42.008 42.059 0.076 0.000 1.270 366 L HN 0.654 nan 8.230 nan 0.000 0.528 367 A N -0.933 121.920 122.820 0.056 0.000 2.581 367 A HA 0.798 5.118 4.320 -0.000 0.000 0.290 367 A C -0.066 177.487 177.584 -0.051 0.000 1.119 367 A CA -0.082 51.953 52.037 -0.003 0.000 0.670 367 A CB 0.697 19.697 19.000 -0.001 0.000 1.280 367 A HN 0.220 nan 8.150 nan 0.000 0.425 368 G N -1.296 107.449 108.800 -0.092 0.000 2.760 368 G HA2 0.340 4.300 3.960 -0.000 0.000 0.246 368 G HA3 0.340 4.300 3.960 -0.000 0.000 0.246 368 G C 0.909 175.702 174.900 -0.177 0.000 1.359 368 G CA 0.584 45.589 45.100 -0.158 0.000 0.861 368 G HN 2.126 nan 8.290 nan 0.000 0.541 369 G N -0.025 108.640 108.800 -0.225 0.000 2.572 369 G HA2 0.320 4.279 3.960 -0.000 0.000 0.214 369 G HA3 0.320 4.279 3.960 -0.000 0.000 0.214 369 G C 0.915 175.673 174.900 -0.235 0.000 1.246 369 G CA 1.472 46.456 45.100 -0.194 0.000 0.835 369 G HN 0.955 nan 8.290 nan 0.000 0.551 370 K N 1.188 121.374 120.400 -0.357 0.000 2.350 370 K HA 0.193 4.512 4.320 -0.000 0.000 0.279 370 K C 0.154 176.538 176.600 -0.361 0.000 1.027 370 K CA 0.190 56.276 56.287 -0.334 0.000 0.969 370 K CB 0.303 32.609 32.500 -0.323 0.000 0.954 370 K HN 0.325 nan 8.250 nan 0.000 0.474 371 D N 0.991 121.307 120.400 -0.141 0.000 3.059 371 D HA -0.239 4.401 4.640 -0.000 0.000 0.220 371 D C -0.778 175.534 176.300 0.019 0.000 1.169 371 D CA 0.595 54.577 54.000 -0.030 0.000 0.902 371 D CB -0.977 39.855 40.800 0.054 0.000 1.116 371 D HN 0.597 nan 8.370 nan 0.000 0.417 372 N N 1.130 119.807 118.700 -0.039 0.000 2.415 372 N HA 0.131 4.871 4.740 -0.000 0.000 0.250 372 N C 1.022 176.536 175.510 0.007 0.000 1.127 372 N CA 0.037 53.088 53.050 0.001 0.000 0.945 372 N CB 1.346 39.808 38.487 -0.042 0.000 1.196 372 N HN -0.000 nan 8.380 nan 0.000 0.499 373 V N 5.386 125.311 119.914 0.018 0.000 2.568 373 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 373 V C 2.029 178.151 176.094 0.048 0.000 1.072 373 V CA 1.700 64.016 62.300 0.026 0.000 1.084 373 V CB -0.291 31.549 31.823 0.029 0.000 0.676 373 V HN 0.708 nan 8.190 nan 0.000 0.469 374 M N 0.336 119.968 119.600 0.053 0.000 2.159 374 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 374 M C 2.299 178.624 176.300 0.041 0.000 1.063 374 M CA 2.100 57.439 55.300 0.065 0.000 1.110 374 M CB -0.426 32.203 32.600 0.049 0.000 1.374 374 M HN 0.669 nan 8.290 nan 0.000 0.411 375 S N -0.468 115.240 115.700 0.013 0.000 2.481 375 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 375 S C 1.393 175.997 174.600 0.008 0.000 0.996 375 S CA 0.687 58.888 58.200 0.000 0.000 0.942 375 S CB -0.253 62.935 63.200 -0.021 0.000 0.768 375 S HN 0.392 nan 8.310 nan 0.000 0.520 376 E N 0.792 121.002 120.200 0.016 0.000 2.489 376 E HA 0.302 4.652 4.350 -0.000 0.000 0.193 376 E C 0.161 176.778 176.600 0.027 0.000 1.057 376 E CA -0.044 56.366 56.400 0.017 0.000 0.866 376 E CB 0.051 29.760 29.700 0.015 0.000 0.916 376 E HN 0.653 nan 8.360 nan 0.000 0.500 377 I N 3.945 124.539 120.570 0.040 0.000 2.395 377 I HA 0.101 4.270 4.170 -0.000 0.000 0.289 377 I C -1.934 174.207 176.117 0.041 0.000 1.023 377 I CA -1.967 59.362 61.300 0.048 0.000 1.350 377 I CB 0.846 38.892 38.000 0.077 0.000 1.409 377 I HN -0.231 nan 8.210 nan 0.000 0.507 378 P HA 0.038 nan 4.420 nan 0.000 0.269 378 P C 0.586 177.906 177.300 0.034 0.000 1.209 378 P CA -0.088 63.027 63.100 0.026 0.000 0.776 378 P CB 0.600 32.311 31.700 0.019 0.000 0.876 379 T N 2.044 116.615 114.554 0.028 0.000 2.653 379 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 379 T C 1.394 176.115 174.700 0.036 0.000 1.035 379 T CA 2.177 64.296 62.100 0.032 0.000 1.154 379 T CB -0.513 68.368 68.868 0.021 0.000 0.862 379 T HN 0.538 nan 8.240 nan 0.000 0.441 380 E N 0.769 120.984 120.200 0.025 0.000 2.110 380 E HA -0.050 4.299 4.350 -0.000 0.000 0.193 380 E C 2.262 178.876 176.600 0.023 0.000 0.988 380 E CA 0.583 56.996 56.400 0.021 0.000 0.804 380 E CB -0.640 29.067 29.700 0.013 0.000 0.745 380 E HN 0.307 nan 8.360 nan 0.000 0.458 381 V N 0.767 120.696 119.914 0.025 0.000 2.453 381 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 381 V C 2.135 178.250 176.094 0.035 0.000 1.048 381 V CA 1.161 63.471 62.300 0.016 0.000 1.049 381 V CB -0.399 31.432 31.823 0.014 0.000 0.672 381 V HN 0.242 nan 8.190 nan 0.000 0.457 382 L N -0.020 121.255 121.223 0.087 0.000 2.083 382 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 382 L C 2.573 179.553 176.870 0.184 0.000 1.083 382 L CA 1.929 56.885 54.840 0.194 0.000 0.752 382 L CB -0.489 41.680 42.059 0.184 0.000 0.899 382 L HN 0.416 nan 8.230 nan 0.000 0.433 383 E N 0.181 120.440 120.200 0.099 0.000 2.085 383 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 383 E C 2.006 178.636 176.600 0.050 0.000 0.994 383 E CA 1.896 58.342 56.400 0.076 0.000 0.801 383 E CB 0.131 29.857 29.700 0.044 0.000 0.743 383 E HN 0.428 nan 8.360 nan 0.000 0.453 384 V N -2.605 117.316 119.914 0.011 0.000 3.235 384 V HA 0.093 4.213 4.120 -0.000 0.000 0.259 384 V C 1.904 177.945 176.094 -0.089 0.000 1.133 384 V CA 1.091 63.376 62.300 -0.025 0.000 1.128 384 V CB 0.473 32.277 31.823 -0.031 0.000 0.757 384 V HN 0.067 nan 8.190 nan 0.000 0.469 385 S N -0.021 115.588 115.700 -0.152 0.000 2.461 385 S HA 0.321 4.791 4.470 -0.000 0.000 0.228 385 S C 0.275 174.449 174.600 -0.710 0.000 1.005 385 S CA 0.845 58.779 58.200 -0.443 0.000 0.942 385 S CB -0.311 62.544 63.200 -0.575 0.000 0.776 385 S HN 0.657 nan 8.310 nan 0.000 0.514 386 F N -0.476 119.472 119.950 -0.004 0.000 2.620 386 F HA 0.405 4.932 4.527 -0.000 0.000 0.320 386 F C -1.948 173.849 175.800 -0.005 0.000 1.069 386 F CA -2.341 55.656 58.000 -0.005 0.000 0.953 386 F CB 0.782 39.779 39.000 -0.004 0.000 1.322 386 F HN -0.249 nan 8.300 nan 0.000 0.479 387 P HA -0.125 nan 4.420 nan 0.000 0.214 387 P C 0.012 177.363 177.300 0.086 0.000 1.163 387 P CA 1.419 64.582 63.100 0.105 0.000 0.889 387 P CB -0.037 31.715 31.700 0.086 0.000 0.790 388 A N -0.336 122.539 122.820 0.092 0.000 2.310 388 A HA 0.392 4.712 4.320 -0.000 0.000 0.260 388 A C 0.662 178.284 177.584 0.063 0.000 1.112 388 A CA 0.037 52.108 52.037 0.056 0.000 0.804 388 A CB -0.467 18.549 19.000 0.027 0.000 1.081 388 A HN 0.241 nan 8.150 nan 0.000 0.499 389 S N -0.655 115.068 115.700 0.039 0.000 2.593 389 S HA 0.366 4.836 4.470 -0.000 0.000 0.269 389 S C 1.308 175.935 174.600 0.043 0.000 1.334 389 S CA -0.135 58.087 58.200 0.037 0.000 1.015 389 S CB 0.822 64.035 63.200 0.021 0.000 0.912 389 S HN 1.394 nan 8.310 nan 0.000 0.541 390 G N 0.974 109.801 108.800 0.046 0.000 2.422 390 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 390 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 390 G C 1.255 176.170 174.900 0.025 0.000 1.146 390 G CA 0.963 46.093 45.100 0.049 0.000 0.769 390 G HN 0.831 nan 8.290 nan 0.000 0.547 391 K N 0.585 120.995 120.400 0.016 0.000 2.032 391 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 391 K C 2.398 178.995 176.600 -0.004 0.000 1.048 391 K CA 1.717 58.007 56.287 0.005 0.000 0.927 391 K CB -0.258 32.245 32.500 0.004 0.000 0.712 391 K HN 0.284 nan 8.250 nan 0.000 0.441 392 K N 0.292 120.690 120.400 -0.003 0.000 2.097 392 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 392 K C 1.954 178.534 176.600 -0.034 0.000 1.050 392 K CA 1.138 57.416 56.287 -0.015 0.000 0.938 392 K CB 0.098 32.593 32.500 -0.009 0.000 0.718 392 K HN 0.025 nan 8.250 nan 0.000 0.442 393 V N 1.833 121.728 119.914 -0.032 0.000 2.343 393 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 393 V C 1.874 177.922 176.094 -0.076 0.000 1.051 393 V CA 1.967 64.218 62.300 -0.082 0.000 1.036 393 V CB -0.425 31.361 31.823 -0.061 0.000 0.654 393 V HN 0.395 nan 8.190 nan 0.000 0.451 394 E N -0.075 120.103 120.200 -0.037 0.000 2.150 394 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 394 E C 2.238 178.814 176.600 -0.039 0.000 0.985 394 E CA 1.142 57.522 56.400 -0.033 0.000 0.814 394 E CB -0.148 29.543 29.700 -0.014 0.000 0.752 394 E HN 0.552 nan 8.360 nan 0.000 0.466 395 K N 0.959 121.338 120.400 -0.036 0.000 2.057 395 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 395 K C 2.213 178.786 176.600 -0.045 0.000 1.050 395 K CA 0.727 56.993 56.287 -0.034 0.000 0.935 395 K CB -0.035 32.449 32.500 -0.028 0.000 0.715 395 K HN 0.029 nan 8.250 nan 0.000 0.439 396 L N 1.671 122.858 121.223 -0.060 0.000 2.017 396 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 396 L C 1.961 178.786 176.870 -0.075 0.000 1.073 396 L CA 1.538 56.336 54.840 -0.072 0.000 0.745 396 L CB -0.347 41.653 42.059 -0.099 0.000 0.894 396 L HN 0.241 nan 8.230 nan 0.000 0.432 397 I N 0.311 120.832 120.570 -0.083 0.000 2.208 397 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 397 I C 2.222 178.303 176.117 -0.061 0.000 1.097 397 I CA 1.666 62.920 61.300 -0.076 0.000 1.363 397 I CB -0.554 37.404 38.000 -0.069 0.000 1.051 397 I HN 0.372 nan 8.210 nan 0.000 0.413 398 K N 1.997 122.366 120.400 -0.052 0.000 2.487 398 K HA -0.104 4.216 4.320 -0.000 0.000 0.192 398 K C 1.585 178.159 176.600 -0.043 0.000 1.027 398 K CA 0.922 57.181 56.287 -0.047 0.000 1.054 398 K CB -0.158 32.319 32.500 -0.038 0.000 0.824 398 K HN 0.272 nan 8.250 nan 0.000 0.510 399 K N 0.805 121.179 120.400 -0.044 0.000 2.057 399 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 399 K C 0.555 177.133 176.600 -0.037 0.000 1.049 399 K CA 0.791 57.056 56.287 -0.037 0.000 0.931 399 K CB 0.013 32.490 32.500 -0.038 0.000 0.714 399 K HN 0.133 nan 8.250 nan 0.000 0.440 400 Q N 0.726 120.499 119.800 -0.046 0.000 2.271 400 Q HA -0.018 4.322 4.340 -0.000 0.000 0.273 400 Q C 0.431 176.404 176.000 -0.046 0.000 1.051 400 Q CA 0.334 56.108 55.803 -0.048 0.000 0.901 400 Q CB 1.274 29.974 28.738 -0.062 0.000 1.174 400 Q HN 0.281 nan 8.270 nan 0.000 0.385 401 S N 2.506 118.190 115.700 -0.027 0.000 2.496 401 S HA 0.092 4.561 4.470 -0.000 0.000 0.224 401 S C 0.290 174.878 174.600 -0.020 0.000 0.996 401 S CA 0.120 58.309 58.200 -0.018 0.000 0.927 401 S CB 0.123 63.327 63.200 0.006 0.000 0.774 401 S HN 0.601 nan 8.310 nan 0.000 0.524 402 E N 1.284 121.473 120.200 -0.018 0.000 2.254 402 E HA 0.665 5.014 4.350 -0.000 0.000 0.258 402 E C -0.829 175.693 176.600 -0.131 0.000 1.033 402 E CA -0.518 55.873 56.400 -0.015 0.000 0.893 402 E CB 1.695 31.451 29.700 0.094 0.000 1.204 402 E HN 0.186 nan 8.360 nan 0.000 0.425 403 S N -0.857 114.724 115.700 -0.198 0.000 2.536 403 S HA 0.412 4.882 4.470 -0.000 0.000 0.287 403 S C -0.249 173.982 174.600 -0.614 0.000 1.101 403 S CA -0.534 57.341 58.200 -0.542 0.000 0.950 403 S CB 1.433 64.178 63.200 -0.759 0.000 1.056 403 S HN 0.772 nan 8.310 nan 0.000 0.481 404 H N 0.322 118.960 119.070 -0.720 0.000 4.955 404 H HA -0.240 4.316 4.556 -0.000 0.000 0.059 404 H C -0.678 174.279 175.328 -0.618 0.000 0.580 404 H CA 2.322 57.711 56.048 -1.098 0.000 0.969 404 H CB -0.842 28.113 29.762 -1.346 0.000 0.469 404 H HN 0.523 nan 8.280 nan 0.000 0.792 405 F N 1.182 121.171 119.950 0.066 0.000 2.482 405 F HA 0.568 5.095 4.527 -0.000 0.000 0.331 405 F C 0.351 176.154 175.800 0.004 0.000 1.115 405 F CA -0.288 57.782 58.000 0.118 0.000 0.955 405 F CB 1.908 41.054 39.000 0.243 0.000 1.136 405 F HN 0.223 nan 8.300 nan 0.000 0.452 406 V N -1.445 118.433 119.914 -0.059 0.000 3.156 406 V HA 0.616 4.736 4.120 -0.000 0.000 0.310 406 V C -1.087 174.387 176.094 -1.034 0.000 1.234 406 V CA -1.006 60.992 62.300 -0.502 0.000 1.065 406 V CB 1.885 33.565 31.823 -0.239 0.000 1.088 406 V HN 0.576 nan 8.190 nan 0.000 0.451 407 D N 0.935 120.645 120.400 -1.149 0.000 2.371 407 D HA 0.463 5.102 4.640 -0.000 0.000 0.256 407 D C 0.963 177.079 176.300 -0.308 0.000 1.193 407 D CA 0.613 54.161 54.000 -0.754 0.000 0.881 407 D CB 1.716 42.329 40.800 -0.310 0.000 1.143 407 D HN 0.965 nan 8.370 nan 0.000 0.473 408 A N 3.976 126.687 122.820 -0.181 0.000 2.167 408 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 408 A C 0.798 178.355 177.584 -0.045 0.000 1.151 408 A CA 0.480 52.471 52.037 -0.078 0.000 0.735 408 A CB -0.520 18.465 19.000 -0.025 0.000 0.802 408 A HN 0.794 nan 8.150 nan 0.000 0.467 409 Q N -0.435 119.342 119.800 -0.039 0.000 2.447 409 Q HA -0.136 4.204 4.340 -0.000 0.000 0.348 409 Q C -2.012 173.988 176.000 -0.001 0.000 1.421 409 Q CA 0.378 56.174 55.803 -0.012 0.000 0.978 409 Q CB -1.626 27.101 28.738 -0.019 0.000 1.191 409 Q HN 0.714 nan 8.270 nan 0.000 0.371 410 P HA 0.197 nan 4.420 nan 0.000 0.279 410 P C 0.236 177.544 177.300 0.015 0.000 1.282 410 P CA -0.101 63.007 63.100 0.013 0.000 0.788 410 P CB 0.762 32.475 31.700 0.021 0.000 1.139 411 E N 0.000 120.209 120.200 0.014 0.000 2.725 411 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 411 E CA 0.000 56.408 56.400 0.014 0.000 0.976 411 E CB 0.000 29.710 29.700 0.017 0.000 0.812 411 E HN 0.000 nan 8.360 nan 0.000 0.440