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_C 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 XXXXXSREEG VIVELKREQI DATA SEQUENCE QELMKHAKSS SRKXXSSQDE PFNLRNSKPI YSNKFGRWYE MTPEKNPQLK DATA SEQUENCE DLDVFISSVD MKEGALLLPH YSSKAIVIMV INEGEAKIEL VGLSDXXXXX DATA SEQUENCE XXEESLEVQR YRAELSEDDV FVIPAAYPVA INATSNLNFF AFGINAENNR DATA SEQUENCE RNFLAGGKDN VMSEIPTEVL EVSFPASGKK VEKLIKKQSE SHFVDAQP 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 0.000 176.071 176.094 -0.038 0.000 1.182 13 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 13 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 14 S N 2.728 118.396 115.700 -0.053 0.000 2.465 14 S HA 0.676 5.143 4.470 -0.006 0.000 0.279 14 S C -0.195 174.349 174.600 -0.094 0.000 1.201 14 S CA 0.105 58.268 58.200 -0.062 0.000 1.053 14 S CB 1.110 64.273 63.200 -0.063 0.000 0.953 14 S HN 1.619 nan 8.310 nan 0.000 0.488 15 V N 3.606 123.480 119.914 -0.068 0.000 2.417 15 V HA 0.689 4.805 4.120 -0.006 0.000 0.291 15 V C -0.129 175.939 176.094 -0.043 0.000 1.024 15 V CA -0.674 61.585 62.300 -0.070 0.000 0.861 15 V CB 1.369 33.176 31.823 -0.027 0.000 0.985 15 V HN 0.705 nan 8.190 nan 0.000 0.436 16 S N 4.275 119.940 115.700 -0.058 0.000 2.461 16 S HA 0.667 5.134 4.470 -0.006 0.000 0.322 16 S C 0.306 174.995 174.600 0.148 0.000 1.063 16 S CA -0.387 57.844 58.200 0.053 0.000 1.120 16 S CB 0.833 64.095 63.200 0.103 0.000 0.968 16 S HN 1.219 nan 8.310 nan 0.000 0.467 17 S N 2.265 118.038 115.700 0.121 0.000 2.689 17 S HA 0.933 5.400 4.470 -0.006 0.000 0.306 17 S C 1.008 175.702 174.600 0.156 0.000 1.104 17 S CA -0.244 58.036 58.200 0.134 0.000 0.973 17 S CB 0.960 64.207 63.200 0.079 0.000 1.121 17 S HN 0.994 nan 8.310 nan 0.000 0.523 18 G N 2.261 111.159 108.800 0.165 0.000 2.698 18 G HA2 -0.445 3.512 3.960 -0.006 0.000 0.346 18 G HA3 -0.445 3.512 3.960 -0.006 0.000 0.346 18 G C 0.647 175.737 174.900 0.316 0.000 1.287 18 G CA 1.209 46.465 45.100 0.260 0.000 0.990 18 G HN 0.958 nan 8.290 nan 0.000 0.545 19 K N 1.252 121.792 120.400 0.234 0.000 2.218 19 K HA -0.044 4.272 4.320 -0.006 0.000 0.205 19 K C 1.841 178.527 176.600 0.143 0.000 1.046 19 K CA 1.895 58.297 56.287 0.191 0.000 0.933 19 K CB -0.249 32.331 32.500 0.133 0.000 0.728 19 K HN 0.424 nan 8.250 nan 0.000 0.454 20 N N 0.511 119.287 118.700 0.126 0.000 2.280 20 N HA -0.043 4.694 4.740 -0.006 0.000 0.192 20 N C -0.377 175.192 175.510 0.099 0.000 1.109 20 N CA 0.097 53.202 53.050 0.093 0.000 0.855 20 N CB 0.035 38.573 38.487 0.086 0.000 0.974 20 N HN 0.151 nan 8.380 nan 0.000 0.482 21 N N 2.851 121.629 118.700 0.128 0.000 2.437 21 N HA 0.130 4.867 4.740 -0.006 0.000 0.243 21 N C -1.567 173.837 175.510 -0.176 0.000 1.041 21 N CA -1.917 51.220 53.050 0.145 0.000 0.940 21 N CB 1.419 40.090 38.487 0.307 0.000 1.133 21 N HN -0.004 nan 8.380 nan 0.000 0.506 22 P HA -0.090 nan 4.420 nan 0.000 0.222 22 P C 0.616 177.288 177.300 -1.048 0.000 1.147 22 P CA 1.024 63.642 63.100 -0.804 0.000 0.790 22 P CB 0.020 31.211 31.700 -0.849 0.000 0.780 23 F N -1.921 117.687 119.950 -0.569 0.000 2.743 23 F HA 0.140 4.664 4.527 -0.006 0.000 0.297 23 F C 1.396 176.715 175.800 -0.803 0.000 1.131 23 F CA -0.309 57.282 58.000 -0.681 0.000 1.426 23 F CB -0.835 37.657 39.000 -0.845 0.000 1.116 23 F HN -0.122 nan 8.300 nan 0.000 0.583 24 Y N 0.180 120.115 120.300 -0.608 0.000 2.328 24 Y HA 0.454 5.000 4.550 -0.006 0.000 0.337 24 Y C -1.171 174.449 175.900 -0.467 0.000 1.008 24 Y CA -1.230 56.725 58.100 -0.241 0.000 1.129 24 Y CB 0.407 38.945 38.460 0.131 0.000 1.185 24 Y HN -0.133 nan 8.280 nan 0.000 0.476 25 F N 5.896 125.470 119.950 -0.627 0.000 2.359 25 F HA 0.204 4.727 4.527 -0.006 0.000 0.370 25 F C 0.143 175.641 175.800 -0.504 0.000 1.077 25 F CA -0.953 56.648 58.000 -0.666 0.000 1.136 25 F CB 0.403 39.137 39.000 -0.443 0.000 1.387 25 F HN 0.561 nan 8.300 nan 0.000 0.468 26 N N 1.538 119.955 118.700 -0.471 0.000 2.440 26 N HA -0.093 4.643 4.740 -0.006 0.000 0.265 26 N C 1.318 176.962 175.510 0.224 0.000 1.239 26 N CA 0.543 53.527 53.050 -0.110 0.000 0.909 26 N CB 1.180 39.694 38.487 0.044 0.000 1.066 26 N HN 0.628 nan 8.380 nan 0.000 0.474 27 S N 2.488 118.375 115.700 0.312 0.000 2.419 27 S HA -0.131 4.336 4.470 -0.006 0.000 0.235 27 S C 0.761 175.566 174.600 0.341 0.000 1.019 27 S CA 0.924 59.409 58.200 0.475 0.000 0.982 27 S CB 0.090 63.531 63.200 0.402 0.000 0.789 27 S HN 0.560 nan 8.310 nan 0.000 0.490 28 D N 0.725 121.247 120.400 0.202 0.000 2.349 28 D HA 0.153 4.790 4.640 -0.006 0.000 0.224 28 D C 1.730 178.054 176.300 0.041 0.000 1.029 28 D CA 0.322 54.387 54.000 0.108 0.000 0.879 28 D CB 0.043 40.893 40.800 0.084 0.000 0.906 28 D HN 0.531 nan 8.370 nan 0.000 0.528 29 R N -1.390 119.127 120.500 0.028 0.000 2.561 29 R HA 0.052 4.389 4.340 -0.006 0.000 0.213 29 R C 0.525 176.605 176.300 -0.366 0.000 0.885 29 R CA -0.068 55.910 56.100 -0.204 0.000 1.002 29 R CB 0.182 30.288 30.300 -0.324 0.000 1.432 29 R HN 0.019 nan 8.270 nan 0.000 0.651 30 W N 0.148 121.427 121.300 -0.034 0.000 3.316 30 W HA 0.337 4.995 4.660 -0.004 0.000 0.327 30 W C -0.534 175.854 176.519 -0.218 0.000 1.232 30 W CA -0.453 56.827 57.345 -0.108 0.000 1.805 30 W CB 0.374 29.792 29.460 -0.069 0.000 1.090 30 W HN -0.147 nan 8.180 nan 0.000 0.654 31 F N 1.159 121.185 119.950 0.127 0.000 2.420 31 F HA 0.419 4.942 4.527 -0.006 0.000 0.342 31 F C 0.714 176.520 175.800 0.010 0.000 1.113 31 F CA -1.362 56.683 58.000 0.075 0.000 1.059 31 F CB 0.996 40.032 39.000 0.060 0.000 1.128 31 F HN -0.375 nan 8.300 nan 0.000 0.475 32 R N 1.756 122.385 120.500 0.215 0.000 2.346 32 R HA 0.404 4.741 4.340 -0.006 0.000 0.311 32 R C -0.781 175.581 176.300 0.103 0.000 0.983 32 R CA -0.426 55.733 56.100 0.100 0.000 0.880 32 R CB 1.078 31.410 30.300 0.053 0.000 1.100 32 R HN 0.655 nan 8.270 nan 0.000 0.453 33 T N 5.731 120.307 114.554 0.037 0.000 2.814 33 T HA 0.139 4.486 4.350 -0.006 0.000 0.297 33 T C 1.322 176.045 174.700 0.039 0.000 0.956 33 T CA -0.121 61.988 62.100 0.015 0.000 1.123 33 T CB 0.705 69.540 68.868 -0.055 0.000 0.902 33 T HN 0.541 nan 8.240 nan 0.000 0.528 34 L N 2.314 123.592 121.223 0.091 0.000 2.286 34 L HA 0.335 4.672 4.340 -0.006 0.000 0.203 34 L C 0.083 177.058 176.870 0.175 0.000 1.068 34 L CA 0.438 55.349 54.840 0.118 0.000 0.811 34 L CB 0.198 42.354 42.059 0.162 0.000 0.989 34 L HN 0.589 nan 8.230 nan 0.000 0.467 35 Y N 0.051 120.376 120.300 0.041 0.000 2.519 35 Y HA 0.564 5.111 4.550 -0.005 0.000 0.336 35 Y C -1.022 174.892 175.900 0.024 0.000 1.089 35 Y CA -1.397 56.708 58.100 0.009 0.000 1.025 35 Y CB 1.342 39.800 38.460 -0.004 0.000 1.318 35 Y HN -0.112 nan 8.280 nan 0.000 0.452 36 R N 5.016 124.860 120.500 -1.092 0.000 2.536 36 R HA 0.436 4.773 4.340 -0.006 0.000 0.269 36 R C -1.982 173.864 176.300 -0.757 0.000 1.113 36 R CA -0.415 55.281 56.100 -0.674 0.000 0.948 36 R CB 1.138 31.252 30.300 -0.311 0.000 1.237 36 R HN 0.985 nan 8.270 nan 0.000 0.441 37 N N 1.301 119.733 118.700 -0.447 0.000 3.344 37 N HA 0.022 4.759 4.740 -0.006 0.000 0.296 37 N C 0.002 175.357 175.510 -0.258 0.000 1.571 37 N CA -0.551 52.331 53.050 -0.281 0.000 0.844 37 N CB 0.280 38.711 38.487 -0.094 0.000 1.718 37 N HN 0.650 nan 8.380 nan 0.000 0.589 38 E N -0.978 118.977 120.200 -0.409 0.000 2.478 38 E HA -0.037 4.310 4.350 -0.006 0.000 0.198 38 E C 0.093 176.275 176.600 -0.697 0.000 1.046 38 E CA 0.571 56.602 56.400 -0.616 0.000 0.870 38 E CB -0.337 28.859 29.700 -0.840 0.000 0.818 38 E HN 0.664 nan 8.360 nan 0.000 0.527 39 W N 1.043 122.332 121.300 -0.018 0.000 3.114 39 W HA 0.393 5.050 4.660 -0.004 0.000 0.279 39 W C 0.903 177.383 176.519 -0.064 0.000 1.277 39 W CA 0.039 57.376 57.345 -0.014 0.000 1.630 39 W CB 1.060 30.537 29.460 0.028 0.000 1.087 39 W HN 0.216 nan 8.180 nan 0.000 0.637 40 G N -0.291 108.535 108.800 0.043 0.000 2.315 40 G HA2 0.393 4.349 3.960 -0.006 0.000 0.294 40 G HA3 0.393 4.349 3.960 -0.006 0.000 0.294 40 G C -2.064 172.750 174.900 -0.144 0.000 1.300 40 G CA -0.816 44.185 45.100 -0.165 0.000 0.843 40 G HN 0.179 nan 8.290 nan 0.000 0.527 41 H N -1.943 116.974 119.070 -0.255 0.000 3.046 41 H HA 0.799 5.352 4.556 -0.005 0.000 0.361 41 H C -1.400 173.842 175.328 -0.142 0.000 1.235 41 H CA -1.256 54.688 56.048 -0.173 0.000 1.146 41 H CB 1.358 31.014 29.762 -0.177 0.000 1.859 41 H HN 0.610 nan 8.280 nan 0.000 0.548 42 I N 2.383 123.101 120.570 0.245 0.000 2.447 42 I HA 0.482 4.649 4.170 -0.006 0.000 0.287 42 I C -0.637 175.619 176.117 0.231 0.000 1.023 42 I CA -0.674 60.796 61.300 0.284 0.000 1.083 42 I CB 1.685 39.909 38.000 0.373 0.000 1.245 42 I HN 0.482 nan 8.210 nan 0.000 0.434 43 R N 4.541 125.159 120.500 0.197 0.000 2.750 43 R HA 0.750 5.087 4.340 -0.006 0.000 0.281 43 R C -1.345 175.148 176.300 0.322 0.000 0.972 43 R CA -0.934 55.267 56.100 0.170 0.000 0.912 43 R CB 3.334 33.632 30.300 -0.002 0.000 1.187 43 R HN 0.342 nan 8.270 nan 0.000 0.464 44 V N 3.823 123.966 119.914 0.382 0.000 2.555 44 V HA 0.360 4.477 4.120 -0.006 0.000 0.302 44 V C -0.705 175.586 176.094 0.329 0.000 1.038 44 V CA -1.029 61.501 62.300 0.384 0.000 0.887 44 V CB 1.807 33.754 31.823 0.206 0.000 0.991 44 V HN 0.582 nan 8.190 nan 0.000 0.434 45 L N 6.063 127.346 121.223 0.101 0.000 2.426 45 L HA 0.366 4.703 4.340 -0.006 0.000 0.271 45 L C 0.541 177.234 176.870 -0.296 0.000 1.169 45 L CA 0.494 55.043 54.840 -0.485 0.000 0.836 45 L CB 0.881 42.480 42.059 -0.766 0.000 1.112 45 L HN 0.684 nan 8.230 nan 0.000 0.465 46 Q N 3.496 123.184 119.800 -0.187 0.000 2.474 46 Q HA 0.091 4.427 4.340 -0.006 0.000 0.256 46 Q C -0.226 175.622 176.000 -0.253 0.000 1.048 46 Q CA 0.074 55.849 55.803 -0.047 0.000 0.922 46 Q CB 0.169 29.070 28.738 0.272 0.000 1.288 46 Q HN 0.545 nan 8.270 nan 0.000 0.484 47 R N 0.976 121.382 120.500 -0.156 0.000 2.538 47 R HA -0.046 4.290 4.340 -0.006 0.000 0.282 47 R C 1.003 177.195 176.300 -0.180 0.000 1.009 47 R CA -0.015 55.967 56.100 -0.197 0.000 1.063 47 R CB 0.139 30.390 30.300 -0.082 0.000 0.945 47 R HN 0.482 nan 8.270 nan 0.000 0.414 48 F N 1.701 121.627 119.950 -0.041 0.000 2.113 48 F HA -0.221 4.302 4.527 -0.005 0.000 0.297 48 F C 2.321 178.115 175.800 -0.010 0.000 1.103 48 F CA 1.639 59.632 58.000 -0.012 0.000 1.248 48 F CB -0.379 38.593 39.000 -0.046 0.000 0.999 48 F HN 0.639 nan 8.300 nan 0.000 0.475 49 D N 0.228 120.736 120.400 0.181 0.000 2.263 49 D HA -0.213 4.423 4.640 -0.006 0.000 0.208 49 D C 1.498 177.797 176.300 -0.001 0.000 0.971 49 D CA 1.106 55.148 54.000 0.070 0.000 0.867 49 D CB -0.821 40.005 40.800 0.044 0.000 0.929 49 D HN 0.428 nan 8.370 nan 0.000 0.492 50 Q N -0.501 119.287 119.800 -0.020 0.000 2.435 50 Q HA 0.083 4.419 4.340 -0.006 0.000 0.207 50 Q C 2.018 177.992 176.000 -0.043 0.000 0.956 50 Q CA 0.251 56.033 55.803 -0.034 0.000 0.917 50 Q CB 0.273 28.996 28.738 -0.025 0.000 0.997 50 Q HN 0.263 nan 8.270 nan 0.000 0.497 51 R N -0.450 120.005 120.500 -0.075 0.000 2.156 51 R HA 0.158 4.495 4.340 -0.006 0.000 0.207 51 R C 0.623 176.799 176.300 -0.207 0.000 1.040 51 R CA 0.373 56.364 56.100 -0.181 0.000 1.013 51 R CB 0.800 30.894 30.300 -0.343 0.000 0.931 51 R HN -0.056 nan 8.270 nan 0.000 0.465 52 S N -0.473 115.134 115.700 -0.154 0.000 2.542 52 S HA 0.207 4.674 4.470 -0.006 0.000 0.276 52 S C -0.010 174.560 174.600 -0.050 0.000 1.148 52 S CA -0.696 57.414 58.200 -0.150 0.000 0.886 52 S CB 1.457 64.460 63.200 -0.328 0.000 1.109 52 S HN -0.117 nan 8.310 nan 0.000 0.458 53 K N 2.458 122.850 120.400 -0.014 0.000 2.362 53 K HA 0.006 4.322 4.320 -0.006 0.000 0.200 53 K C 1.420 178.047 176.600 0.045 0.000 1.046 53 K CA 1.030 57.329 56.287 0.021 0.000 0.952 53 K CB -0.163 32.356 32.500 0.030 0.000 0.753 53 K HN 0.676 nan 8.250 nan 0.000 0.466 54 Q N -0.456 119.383 119.800 0.064 0.000 2.488 54 Q HA 0.105 4.441 4.340 -0.006 0.000 0.211 54 Q C 1.106 177.147 176.000 0.068 0.000 0.967 54 Q CA 0.579 56.451 55.803 0.115 0.000 0.926 54 Q CB 0.109 29.006 28.738 0.266 0.000 0.992 54 Q HN 0.242 nan 8.270 nan 0.000 0.506 55 M N -0.694 118.936 119.600 0.050 0.000 2.596 55 M HA 0.068 4.544 4.480 -0.006 0.000 0.364 55 M C 0.962 177.291 176.300 0.048 0.000 1.158 55 M CA -0.058 55.260 55.300 0.030 0.000 0.940 55 M CB 0.817 33.456 32.600 0.065 0.000 1.388 55 M HN -0.010 nan 8.290 nan 0.000 0.522 56 Q N 1.773 121.601 119.800 0.047 0.000 2.135 56 Q HA -0.117 4.220 4.340 -0.006 0.000 0.204 56 Q C 1.193 177.243 176.000 0.084 0.000 0.981 56 Q CA 1.850 57.691 55.803 0.063 0.000 0.856 56 Q CB -0.025 28.745 28.738 0.053 0.000 0.902 56 Q HN 0.353 nan 8.270 nan 0.000 0.425 57 N N -0.396 118.342 118.700 0.064 0.000 2.501 57 N HA 0.015 4.751 4.740 -0.006 0.000 0.195 57 N C 0.149 175.736 175.510 0.128 0.000 1.213 57 N CA 0.361 53.462 53.050 0.084 0.000 0.864 57 N CB 0.193 38.712 38.487 0.053 0.000 0.999 57 N HN 0.344 nan 8.380 nan 0.000 0.454 58 L N 0.294 121.592 121.223 0.124 0.000 2.728 58 L HA 0.096 4.433 4.340 -0.006 0.000 0.238 58 L C 1.793 178.886 176.870 0.371 0.000 1.143 58 L CA 0.057 55.013 54.840 0.193 0.000 0.937 58 L CB 0.120 42.101 42.059 -0.129 0.000 1.225 58 L HN 0.191 nan 8.230 nan 0.000 0.507 59 E N -0.254 120.111 120.200 0.275 0.000 2.209 59 E HA -0.207 4.139 4.350 -0.006 0.000 0.196 59 E C 0.804 177.583 176.600 0.297 0.000 0.993 59 E CA 1.125 57.698 56.400 0.288 0.000 0.819 59 E CB -0.143 29.724 29.700 0.278 0.000 0.745 59 E HN 0.424 nan 8.360 nan 0.000 0.477 60 N N -0.176 118.608 118.700 0.141 0.000 2.314 60 N HA 0.052 4.788 4.740 -0.006 0.000 0.200 60 N C -1.025 174.284 175.510 -0.335 0.000 1.135 60 N CA 0.309 53.286 53.050 -0.122 0.000 0.835 60 N CB 0.231 38.541 38.487 -0.295 0.000 0.989 60 N HN 0.232 nan 8.380 nan 0.000 0.478 61 Y N 0.132 120.536 120.300 0.174 0.000 2.391 61 Y HA 0.469 5.016 4.550 -0.006 0.000 0.341 61 Y C 0.384 176.452 175.900 0.280 0.000 0.965 61 Y CA -0.949 57.262 58.100 0.185 0.000 1.067 61 Y CB 1.518 40.057 38.460 0.132 0.000 1.199 61 Y HN -0.310 nan 8.280 nan 0.000 0.450 62 R N 1.534 122.247 120.500 0.355 0.000 2.803 62 R HA 0.751 5.088 4.340 -0.006 0.000 0.276 62 R C -1.533 174.926 176.300 0.265 0.000 0.978 62 R CA -1.246 55.012 56.100 0.262 0.000 0.939 62 R CB 2.305 32.812 30.300 0.345 0.000 1.179 62 R HN 0.465 nan 8.270 nan 0.000 0.472 63 V N 1.998 122.021 119.914 0.181 0.000 2.448 63 V HA 0.460 4.576 4.120 -0.006 0.000 0.295 63 V C -0.306 175.997 176.094 0.348 0.000 1.025 63 V CA -0.776 61.674 62.300 0.250 0.000 0.859 63 V CB 2.139 34.117 31.823 0.258 0.000 0.988 63 V HN 0.391 nan 8.190 nan 0.000 0.431 64 V N 4.343 124.456 119.914 0.333 0.000 2.555 64 V HA 0.532 4.649 4.120 -0.006 0.000 0.302 64 V C -0.297 175.951 176.094 0.257 0.000 1.038 64 V CA -0.709 61.791 62.300 0.333 0.000 0.887 64 V CB 2.063 34.051 31.823 0.276 0.000 0.991 64 V HN 0.900 nan 8.190 nan 0.000 0.434 65 E N 3.129 123.432 120.200 0.172 0.000 2.187 65 E HA 0.527 4.874 4.350 -0.006 0.000 0.268 65 E C -1.629 175.065 176.600 0.156 0.000 0.896 65 E CA -0.480 55.959 56.400 0.066 0.000 0.766 65 E CB 2.807 32.353 29.700 -0.257 0.000 1.142 65 E HN 0.567 nan 8.360 nan 0.000 0.408 66 F N 2.867 122.819 119.950 0.004 0.000 2.540 66 F HA 0.506 5.030 4.527 -0.005 0.000 0.317 66 F C -1.022 174.710 175.800 -0.112 0.000 1.104 66 F CA -0.626 57.364 58.000 -0.016 0.000 0.913 66 F CB 1.281 40.297 39.000 0.026 0.000 1.170 66 F HN 0.209 nan 8.300 nan 0.000 0.450 67 K N 4.098 123.892 120.400 -1.011 0.000 2.501 67 K HA 0.657 4.973 4.320 -0.006 0.000 0.252 67 K C -1.710 174.303 176.600 -0.978 0.000 0.934 67 K CA -0.563 55.243 56.287 -0.801 0.000 0.797 67 K CB 1.831 33.897 32.500 -0.724 0.000 1.270 67 K HN 0.794 nan 8.250 nan 0.000 0.431 68 S N 2.283 117.692 115.700 -0.485 0.000 2.579 68 S HA 0.506 4.972 4.470 -0.006 0.000 0.272 68 S C -0.899 173.692 174.600 -0.015 0.000 1.141 68 S CA -1.100 56.960 58.200 -0.233 0.000 0.843 68 S CB 1.689 64.863 63.200 -0.043 0.000 1.122 68 S HN 0.582 nan 8.310 nan 0.000 0.468 69 K N 1.081 121.530 120.400 0.082 0.000 2.118 69 K HA 0.463 4.780 4.320 -0.006 0.000 0.240 69 K C -2.395 174.279 176.600 0.122 0.000 1.035 69 K CA -2.137 54.229 56.287 0.131 0.000 0.899 69 K CB 0.131 32.789 32.500 0.264 0.000 1.085 69 K HN 0.489 nan 8.250 nan 0.000 0.498 70 P HA -0.049 nan 4.420 nan 0.000 0.269 70 P C -1.083 176.237 177.300 0.034 0.000 1.215 70 P CA 0.333 63.472 63.100 0.066 0.000 0.780 70 P CB 0.120 31.853 31.700 0.055 0.000 0.898 71 N N -1.926 116.779 118.700 0.009 0.000 2.740 71 N HA -0.135 4.602 4.740 -0.006 0.000 0.248 71 N C -0.281 175.178 175.510 -0.085 0.000 1.062 71 N CA 0.755 53.782 53.050 -0.039 0.000 0.704 71 N CB -1.420 37.026 38.487 -0.068 0.000 0.968 71 N HN 0.666 nan 8.380 nan 0.000 0.547 72 T N -2.221 112.323 114.554 -0.016 0.000 2.932 72 T HA 0.748 5.094 4.350 -0.006 0.000 0.289 72 T C -0.515 174.219 174.700 0.056 0.000 1.039 72 T CA -1.004 61.085 62.100 -0.019 0.000 1.024 72 T CB 2.661 71.576 68.868 0.079 0.000 1.090 72 T HN 0.168 nan 8.240 nan 0.000 0.496 73 L N 1.775 123.030 121.223 0.052 0.000 2.410 73 L HA 0.729 5.066 4.340 -0.006 0.000 0.270 73 L C -1.547 175.415 176.870 0.154 0.000 0.983 73 L CA -1.109 53.793 54.840 0.103 0.000 0.822 73 L CB 1.847 43.917 42.059 0.018 0.000 1.285 73 L HN 0.807 nan 8.230 nan 0.000 0.409 74 L N 5.675 127.036 121.223 0.229 0.000 2.260 74 L HA 0.496 4.833 4.340 -0.006 0.000 0.289 74 L C -0.648 176.367 176.870 0.242 0.000 1.057 74 L CA 0.005 54.998 54.840 0.255 0.000 0.811 74 L CB 0.579 42.797 42.059 0.265 0.000 1.184 74 L HN 0.649 nan 8.230 nan 0.000 0.429 75 L N 6.428 127.788 121.223 0.229 0.000 2.499 75 L HA 0.164 4.501 4.340 -0.006 0.000 0.281 75 L C -1.792 175.267 176.870 0.315 0.000 1.234 75 L CA -1.602 53.375 54.840 0.230 0.000 0.839 75 L CB -0.233 41.950 42.059 0.206 0.000 1.104 75 L HN 0.525 nan 8.230 nan 0.000 0.500 76 P HA 0.022 nan 4.420 nan 0.000 0.264 76 P C -0.989 176.403 177.300 0.154 0.000 1.193 76 P CA 0.648 63.876 63.100 0.213 0.000 0.763 76 P CB 0.322 32.139 31.700 0.194 0.000 0.810 77 H N 0.598 119.532 119.070 -0.226 0.000 2.950 77 H HA 0.423 4.976 4.556 -0.005 0.000 0.307 77 H C -1.374 173.890 175.328 -0.107 0.000 1.403 77 H CA -0.726 55.142 56.048 -0.300 0.000 1.145 77 H CB 1.073 30.108 29.762 -1.212 0.000 1.844 77 H HN 0.590 nan 8.280 nan 0.000 0.515 78 H N 0.484 119.497 119.070 -0.095 0.000 2.949 78 H HA 0.875 5.427 4.556 -0.006 0.000 0.356 78 H C -1.587 173.867 175.328 0.210 0.000 1.212 78 H CA -0.632 55.410 56.048 -0.010 0.000 1.136 78 H CB 1.965 31.737 29.762 0.016 0.000 1.869 78 H HN 0.908 nan 8.280 nan 0.000 0.556 79 A N 1.071 124.024 122.820 0.221 0.000 2.498 79 A HA 0.301 4.617 4.320 -0.006 0.000 0.298 79 A C -0.766 176.865 177.584 0.077 0.000 1.075 79 A CA -0.470 51.708 52.037 0.234 0.000 0.714 79 A CB 1.292 20.477 19.000 0.309 0.000 1.299 79 A HN 0.802 nan 8.150 nan 0.000 0.407 80 D N 0.614 121.111 120.400 0.161 0.000 2.994 80 D HA 0.485 5.122 4.640 -0.006 0.000 0.240 80 D C -0.068 176.194 176.300 -0.063 0.000 1.195 80 D CA 0.507 54.536 54.000 0.048 0.000 0.957 80 D CB -0.012 40.856 40.800 0.114 0.000 1.105 80 D HN 0.893 nan 8.370 nan 0.000 0.477 81 A N 0.483 123.111 122.820 -0.320 0.000 2.577 81 A HA 0.410 4.726 4.320 -0.006 0.000 0.297 81 A C -1.328 175.802 177.584 -0.757 0.000 1.060 81 A CA -0.978 50.744 52.037 -0.525 0.000 0.697 81 A CB 1.303 19.859 19.000 -0.741 0.000 1.281 81 A HN 0.049 nan 8.150 nan 0.000 0.402 82 D N 0.540 120.649 120.400 -0.486 0.000 2.382 82 D HA 0.572 5.208 4.640 -0.006 0.000 0.245 82 D C -0.920 175.152 176.300 -0.379 0.000 1.120 82 D CA 1.078 54.862 54.000 -0.360 0.000 0.890 82 D CB 0.260 40.953 40.800 -0.178 0.000 1.201 82 D HN 0.317 nan 8.370 nan 0.000 0.433 83 F N 1.694 121.552 119.950 -0.153 0.000 2.520 83 F HA 0.360 4.883 4.527 -0.006 0.000 0.322 83 F C -0.289 175.448 175.800 -0.105 0.000 1.103 83 F CA -1.361 56.544 58.000 -0.158 0.000 0.926 83 F CB 1.598 40.478 39.000 -0.200 0.000 1.154 83 F HN 0.044 nan 8.300 nan 0.000 0.453 84 L N 5.726 127.037 121.223 0.148 0.000 2.324 84 L HA 0.506 4.843 4.340 -0.006 0.000 0.274 84 L C -1.374 175.569 176.870 0.123 0.000 1.012 84 L CA -0.448 54.472 54.840 0.134 0.000 0.859 84 L CB 0.976 43.140 42.059 0.175 0.000 1.224 84 L HN 0.608 nan 8.230 nan 0.000 0.429 85 L N 5.744 126.986 121.223 0.031 0.000 2.292 85 L HA 0.713 5.049 4.340 -0.006 0.000 0.284 85 L C -1.119 175.714 176.870 -0.061 0.000 1.065 85 L CA -0.417 54.400 54.840 -0.037 0.000 0.806 85 L CB 1.388 43.360 42.059 -0.145 0.000 1.175 85 L HN 0.439 nan 8.230 nan 0.000 0.431 86 V N 5.522 125.389 119.914 -0.078 0.000 2.531 86 V HA 0.293 4.409 4.120 -0.006 0.000 0.301 86 V C -0.285 175.673 176.094 -0.226 0.000 1.034 86 V CA -0.699 61.453 62.300 -0.246 0.000 0.865 86 V CB 1.971 33.443 31.823 -0.586 0.000 0.995 86 V HN 0.476 nan 8.190 nan 0.000 0.424 87 V N 6.596 126.394 119.914 -0.194 0.000 2.389 87 V HA 0.217 4.334 4.120 -0.006 0.000 0.264 87 V C 1.055 177.064 176.094 -0.142 0.000 1.049 87 V CA 0.112 62.341 62.300 -0.118 0.000 0.932 87 V CB 0.937 32.718 31.823 -0.070 0.000 1.011 87 V HN 0.758 nan 8.190 nan 0.000 0.475 88 L N 3.286 124.442 121.223 -0.112 0.000 2.162 88 L HA 0.217 4.553 4.340 -0.006 0.000 0.205 88 L C 0.916 177.765 176.870 -0.034 0.000 1.086 88 L CA 0.907 55.691 54.840 -0.093 0.000 0.778 88 L CB 0.078 42.107 42.059 -0.050 0.000 0.928 88 L HN 0.606 nan 8.230 nan 0.000 0.446 89 N N -0.961 117.732 118.700 -0.011 0.000 2.324 89 N HA 0.431 5.168 4.740 -0.006 0.000 0.285 89 N C -0.303 175.215 175.510 0.012 0.000 1.076 89 N CA 0.790 53.842 53.050 0.004 0.000 0.864 89 N CB 2.586 41.082 38.487 0.016 0.000 1.632 89 N HN 0.222 nan 8.380 nan 0.000 0.478 90 G N 0.847 109.652 108.800 0.008 0.000 2.545 90 G HA2 -0.174 3.782 3.960 -0.006 0.000 0.216 90 G HA3 -0.174 3.782 3.960 -0.006 0.000 0.216 90 G C -1.231 173.668 174.900 -0.002 0.000 1.314 90 G CA -0.481 44.626 45.100 0.012 0.000 0.906 90 G HN 0.590 nan 8.290 nan 0.000 0.563 91 T N 0.112 114.669 114.554 0.005 0.000 2.912 91 T HA 0.880 5.227 4.350 -0.006 0.000 0.299 91 T C 0.027 174.731 174.700 0.006 0.000 1.052 91 T CA 0.548 62.640 62.100 -0.015 0.000 0.996 91 T CB 1.735 70.590 68.868 -0.022 0.000 1.070 91 T HN 2.112 nan 8.240 nan 0.000 0.465 92 A N 1.547 124.361 122.820 -0.011 0.000 2.498 92 A HA 0.854 5.171 4.320 -0.006 0.000 0.298 92 A C -1.265 176.321 177.584 0.004 0.000 1.075 92 A CA -0.710 51.332 52.037 0.008 0.000 0.714 92 A CB 1.618 20.613 19.000 -0.008 0.000 1.299 92 A HN 0.654 nan 8.150 nan 0.000 0.407 93 V N 2.024 121.955 119.914 0.028 0.000 2.350 93 V HA 0.412 4.528 4.120 -0.006 0.000 0.285 93 V C -0.834 175.274 176.094 0.024 0.000 1.014 93 V CA -0.347 61.970 62.300 0.028 0.000 0.831 93 V CB 1.016 32.867 31.823 0.047 0.000 1.000 93 V HN 0.761 nan 8.190 nan 0.000 0.433 94 L N 5.595 126.827 121.223 0.014 0.000 2.272 94 L HA 0.682 5.018 4.340 -0.006 0.000 0.289 94 L C 0.165 176.988 176.870 -0.077 0.000 1.032 94 L CA 0.702 55.538 54.840 -0.007 0.000 0.810 94 L CB 1.598 43.659 42.059 0.004 0.000 1.205 94 L HN 0.644 nan 8.230 nan 0.000 0.422 95 T N 6.705 121.073 114.554 -0.310 0.000 2.772 95 T HA 0.497 4.843 4.350 -0.006 0.000 0.288 95 T C -0.207 174.276 174.700 -0.361 0.000 0.994 95 T CA -0.305 61.486 62.100 -0.514 0.000 0.951 95 T CB 0.598 68.763 68.868 -1.173 0.000 0.933 95 T HN 0.423 nan 8.240 nan 0.000 0.447 96 L N 3.740 124.882 121.223 -0.136 0.000 2.264 96 L HA 0.521 4.857 4.340 -0.006 0.000 0.289 96 L C -0.273 176.584 176.870 -0.022 0.000 1.044 96 L CA -0.990 53.841 54.840 -0.014 0.000 0.807 96 L CB 1.084 43.182 42.059 0.065 0.000 1.192 96 L HN 0.331 nan 8.230 nan 0.000 0.425 97 V N 3.650 123.581 119.914 0.030 0.000 2.333 97 V HA 0.319 4.435 4.120 -0.006 0.000 0.274 97 V C 0.159 176.284 176.094 0.051 0.000 1.028 97 V CA -0.755 61.579 62.300 0.057 0.000 0.851 97 V CB 0.958 32.859 31.823 0.131 0.000 1.000 97 V HN 0.708 nan 8.190 nan 0.000 0.456 98 N N 5.482 124.201 118.700 0.032 0.000 2.478 98 N HA 0.427 5.163 4.740 -0.006 0.000 0.275 98 N C -1.742 173.777 175.510 0.015 0.000 1.221 98 N CA -1.508 51.552 53.050 0.017 0.000 0.979 98 N CB 1.115 39.609 38.487 0.011 0.000 1.202 98 N HN 0.206 nan 8.380 nan 0.000 0.564 99 P HA -0.082 nan 4.420 nan 0.000 0.216 99 P C 0.128 177.430 177.300 0.003 0.000 1.150 99 P CA 1.579 64.678 63.100 -0.001 0.000 0.837 99 P CB 0.284 31.975 31.700 -0.015 0.000 0.786 100 D N -1.446 118.956 120.400 0.002 0.000 2.673 100 D HA 0.193 4.830 4.640 -0.006 0.000 0.278 100 D C -0.686 175.616 176.300 0.002 0.000 1.393 100 D CA -0.204 53.797 54.000 0.002 0.000 0.805 100 D CB 0.195 40.992 40.800 -0.004 0.000 1.110 100 D HN 0.046 nan 8.370 nan 0.000 0.476 101 S N -1.178 114.526 115.700 0.007 0.000 2.688 101 S HA 0.608 5.075 4.470 -0.006 0.000 0.266 101 S C -1.282 173.321 174.600 0.005 0.000 1.061 101 S CA -1.288 56.913 58.200 0.002 0.000 0.844 101 S CB 1.419 64.617 63.200 -0.003 0.000 1.103 101 S HN 0.282 nan 8.310 nan 0.000 0.471 102 R N 0.110 120.604 120.500 -0.009 0.000 2.707 102 R HA 0.830 5.167 4.340 -0.006 0.000 0.272 102 R C -2.238 174.014 176.300 -0.078 0.000 1.011 102 R CA -0.833 55.252 56.100 -0.024 0.000 0.893 102 R CB 1.617 31.920 30.300 0.005 0.000 1.233 102 R HN 0.604 nan 8.270 nan 0.000 0.464 103 D N 0.944 121.260 120.400 -0.139 0.000 2.787 103 D HA 0.265 4.902 4.640 -0.006 0.000 0.246 103 D C -1.281 174.701 176.300 -0.531 0.000 1.150 103 D CA -0.506 53.298 54.000 -0.325 0.000 0.864 103 D CB 2.480 43.128 40.800 -0.252 0.000 1.481 103 D HN 0.428 nan 8.370 nan 0.000 0.509 104 S N 1.654 116.976 115.700 -0.629 0.000 2.473 104 S HA 0.635 5.101 4.470 -0.006 0.000 0.307 104 S C -1.538 172.672 174.600 -0.650 0.000 1.094 104 S CA -0.530 57.372 58.200 -0.497 0.000 1.070 104 S CB 0.466 63.539 63.200 -0.212 0.000 1.019 104 S HN 0.274 nan 8.310 nan 0.000 0.480 105 Y N 3.173 123.440 120.300 -0.056 0.000 2.477 105 Y HA 0.542 5.089 4.550 -0.006 0.000 0.347 105 Y C 0.013 175.879 175.900 -0.057 0.000 0.981 105 Y CA -1.210 56.862 58.100 -0.047 0.000 1.033 105 Y CB 1.016 39.446 38.460 -0.049 0.000 1.245 105 Y HN 0.404 nan 8.280 nan 0.000 0.455 106 I N 4.505 125.130 120.570 0.091 0.000 2.342 106 I HA 0.209 4.376 4.170 -0.006 0.000 0.291 106 I C -0.797 175.285 176.117 -0.058 0.000 1.010 106 I CA -0.639 60.661 61.300 0.000 0.000 1.308 106 I CB 0.884 38.865 38.000 -0.032 0.000 1.400 106 I HN 0.446 nan 8.210 nan 0.000 0.488 107 L N 7.288 128.458 121.223 -0.088 0.000 2.316 107 L HA 0.365 4.701 4.340 -0.006 0.000 0.280 107 L C 0.490 177.240 176.870 -0.200 0.000 1.006 107 L CA -0.170 54.576 54.840 -0.157 0.000 0.836 107 L CB 1.076 43.083 42.059 -0.086 0.000 1.221 107 L HN 0.525 nan 8.230 nan 0.000 0.418 108 E N 1.235 121.189 120.200 -0.409 0.000 2.322 108 E HA 0.229 4.576 4.350 -0.006 0.000 0.257 108 E C -0.349 176.213 176.600 -0.064 0.000 1.155 108 E CA -0.847 55.403 56.400 -0.251 0.000 0.936 108 E CB 0.702 30.214 29.700 -0.314 0.000 1.130 108 E HN 0.468 nan 8.360 nan 0.000 0.465 109 Q N -0.119 119.674 119.800 -0.010 0.000 2.304 109 Q HA -0.002 4.335 4.340 -0.006 0.000 0.301 109 Q C 0.585 176.631 176.000 0.076 0.000 1.063 109 Q CA 1.174 56.984 55.803 0.013 0.000 0.947 109 Q CB 0.092 28.829 28.738 -0.002 0.000 1.201 109 Q HN 0.786 nan 8.270 nan 0.000 0.389 110 G N 2.654 111.451 108.800 -0.005 0.000 2.253 110 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.251 110 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.251 110 G C -0.390 174.452 174.900 -0.097 0.000 0.998 110 G CA 0.362 45.429 45.100 -0.054 0.000 0.621 110 G HN 0.787 nan 8.290 nan 0.000 0.524 111 H N 1.096 120.064 119.070 -0.170 0.000 2.551 111 H HA 0.723 5.275 4.556 -0.006 0.000 0.358 111 H C 0.644 175.773 175.328 -0.331 0.000 1.151 111 H CA 0.858 56.770 56.048 -0.227 0.000 1.374 111 H CB 1.481 31.138 29.762 -0.175 0.000 1.473 111 H HN 0.734 nan 8.280 nan 0.000 0.574 112 A N 1.704 124.236 122.820 -0.480 0.000 2.469 112 A HA 0.667 4.984 4.320 -0.006 0.000 0.299 112 A C -1.077 176.073 177.584 -0.723 0.000 1.098 112 A CA -0.689 50.998 52.037 -0.583 0.000 0.737 112 A CB 1.951 20.591 19.000 -0.600 0.000 1.312 112 A HN 0.614 nan 8.150 nan 0.000 0.414 113 Q N 0.545 120.130 119.800 -0.359 0.000 2.352 113 Q HA 0.426 4.763 4.340 -0.006 0.000 0.270 113 Q C -1.456 174.514 176.000 -0.050 0.000 1.006 113 Q CA -0.428 55.260 55.803 -0.192 0.000 0.880 113 Q CB 1.577 30.182 28.738 -0.221 0.000 1.392 113 Q HN 0.726 nan 8.270 nan 0.000 0.401 114 K N 4.295 124.722 120.400 0.045 0.000 2.201 114 K HA 0.483 4.799 4.320 -0.006 0.000 0.278 114 K C -0.919 175.652 176.600 -0.048 0.000 1.027 114 K CA -0.457 55.853 56.287 0.038 0.000 0.909 114 K CB 0.613 33.164 32.500 0.084 0.000 1.062 114 K HN 0.768 nan 8.250 nan 0.000 0.465 115 I N 7.243 127.773 120.570 -0.067 0.000 2.359 115 I HA 0.239 4.406 4.170 -0.006 0.000 0.284 115 I C -2.177 173.874 176.117 -0.109 0.000 1.018 115 I CA -2.714 58.505 61.300 -0.136 0.000 1.173 115 I CB 1.575 39.411 38.000 -0.273 0.000 1.326 115 I HN 0.446 nan 8.210 nan 0.000 0.462 116 P HA -0.007 nan 4.420 nan 0.000 0.266 116 P C -0.125 177.097 177.300 -0.130 0.000 1.195 116 P CA -0.123 62.920 63.100 -0.095 0.000 0.768 116 P CB 0.564 32.225 31.700 -0.064 0.000 0.838 117 A N 3.251 125.972 122.820 -0.165 0.000 2.561 117 A HA 0.363 4.679 4.320 -0.006 0.000 0.234 117 A C 1.609 179.130 177.584 -0.105 0.000 1.055 117 A CA 0.798 52.720 52.037 -0.192 0.000 0.756 117 A CB -1.399 17.493 19.000 -0.180 0.000 0.986 117 A HN 0.913 nan 8.150 nan 0.000 0.505 118 G N 1.788 110.558 108.800 -0.049 0.000 2.168 118 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.263 118 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.263 118 G C 0.390 175.271 174.900 -0.030 0.000 0.977 118 G CA 0.689 45.788 45.100 -0.002 0.000 0.659 118 G HN 1.285 nan 8.290 nan 0.000 0.533 119 T N 2.060 116.633 114.554 0.032 0.000 2.761 119 T HA 0.482 4.829 4.350 -0.006 0.000 0.296 119 T C 0.701 175.514 174.700 0.188 0.000 0.934 119 T CA 0.437 62.571 62.100 0.057 0.000 1.091 119 T CB 1.246 70.134 68.868 0.033 0.000 0.896 119 T HN 0.221 nan 8.240 nan 0.000 0.515 120 T N 5.321 119.950 114.554 0.125 0.000 2.870 120 T HA 0.465 4.812 4.350 -0.006 0.000 0.300 120 T C -0.248 174.583 174.700 0.218 0.000 0.989 120 T CA 0.001 62.197 62.100 0.160 0.000 1.139 120 T CB -0.352 68.599 68.868 0.137 0.000 0.920 120 T HN 0.536 nan 8.240 nan 0.000 0.537 121 F N 1.743 121.649 119.950 -0.073 0.000 2.686 121 F HA 0.800 5.324 4.527 -0.006 0.000 0.311 121 F C -1.700 174.135 175.800 0.057 0.000 1.128 121 F CA -2.347 55.599 58.000 -0.090 0.000 0.946 121 F CB 1.120 40.038 39.000 -0.135 0.000 1.336 121 F HN 0.500 nan 8.300 nan 0.000 0.457 122 F N 1.214 121.244 119.950 0.133 0.000 2.613 122 F HA 0.898 5.421 4.527 -0.006 0.000 0.314 122 F C -2.168 173.749 175.800 0.196 0.000 1.075 122 F CA -1.572 56.471 58.000 0.072 0.000 0.945 122 F CB 1.790 40.830 39.000 0.067 0.000 1.310 122 F HN 0.709 nan 8.300 nan 0.000 0.467 123 L N 2.559 124.014 121.223 0.387 0.000 2.436 123 L HA 0.847 5.184 4.340 -0.006 0.000 0.268 123 L C -1.651 175.357 176.870 0.230 0.000 0.974 123 L CA -0.651 54.328 54.840 0.231 0.000 0.826 123 L CB 2.158 44.276 42.059 0.099 0.000 1.291 123 L HN 0.678 nan 8.230 nan 0.000 0.406 124 V N 3.546 123.573 119.914 0.188 0.000 2.628 124 V HA 0.542 4.658 4.120 -0.006 0.000 0.306 124 V C -0.630 175.535 176.094 0.119 0.000 1.045 124 V CA -0.775 61.622 62.300 0.162 0.000 0.905 124 V CB 1.987 33.905 31.823 0.158 0.000 0.997 124 V HN 0.794 nan 8.190 nan 0.000 0.436 125 N N 5.634 124.406 118.700 0.120 0.000 2.546 125 N HA 0.352 5.088 4.740 -0.006 0.000 0.238 125 N C -1.576 173.971 175.510 0.061 0.000 0.984 125 N CA -2.219 50.892 53.050 0.102 0.000 0.935 125 N CB 1.840 40.405 38.487 0.130 0.000 1.122 125 N HN 0.325 nan 8.380 nan 0.000 0.510 126 P HA -0.003 nan 4.420 nan 0.000 0.241 126 P C -0.207 177.101 177.300 0.013 0.000 1.191 126 P CA 0.280 63.394 63.100 0.023 0.000 0.771 126 P CB 0.406 32.116 31.700 0.015 0.000 0.929 127 D N 1.019 121.432 120.400 0.020 0.000 2.390 127 D HA -0.028 4.609 4.640 -0.006 0.000 0.249 127 D C 0.484 176.794 176.300 0.016 0.000 1.144 127 D CA 0.079 54.088 54.000 0.016 0.000 0.880 127 D CB 0.951 41.763 40.800 0.020 0.000 1.182 127 D HN -0.152 nan 8.370 nan 0.000 0.451 128 D N 2.485 122.891 120.400 0.010 0.000 2.317 128 D HA -0.050 4.587 4.640 -0.006 0.000 0.211 128 D C 0.589 176.900 176.300 0.019 0.000 0.966 128 D CA 1.004 55.010 54.000 0.009 0.000 0.876 128 D CB 0.351 41.153 40.800 0.004 0.000 0.927 128 D HN 0.413 nan 8.370 nan 0.000 0.519 129 N N -1.078 117.635 118.700 0.021 0.000 2.272 129 N HA 0.084 4.821 4.740 -0.006 0.000 0.228 129 N C -0.448 175.080 175.510 0.030 0.000 1.206 129 N CA -0.275 52.791 53.050 0.026 0.000 0.855 129 N CB 0.747 39.246 38.487 0.020 0.000 1.248 129 N HN -0.068 nan 8.380 nan 0.000 0.476 130 E N 1.560 121.776 120.200 0.028 0.000 2.242 130 E HA 0.185 4.532 4.350 -0.006 0.000 0.275 130 E C -0.491 176.131 176.600 0.036 0.000 1.002 130 E CA -0.447 55.970 56.400 0.028 0.000 0.841 130 E CB 1.030 30.743 29.700 0.022 0.000 1.109 130 E HN 0.299 nan 8.360 nan 0.000 0.394 131 N N 0.968 119.687 118.700 0.033 0.000 2.327 131 N HA 0.340 5.076 4.740 -0.006 0.000 0.257 131 N C -0.753 174.783 175.510 0.042 0.000 1.281 131 N CA -0.651 52.419 53.050 0.034 0.000 0.942 131 N CB 0.493 38.985 38.487 0.010 0.000 1.199 131 N HN 0.311 nan 8.380 nan 0.000 0.532 132 L N -1.637 119.620 121.223 0.055 0.000 2.410 132 L HA 0.539 4.876 4.340 -0.006 0.000 0.270 132 L C -1.038 175.892 176.870 0.100 0.000 0.983 132 L CA -0.470 54.429 54.840 0.099 0.000 0.822 132 L CB 1.467 43.637 42.059 0.185 0.000 1.285 132 L HN 0.601 nan 8.230 nan 0.000 0.409 133 R N 5.571 126.124 120.500 0.088 0.000 2.476 133 R HA 0.706 5.042 4.340 -0.006 0.000 0.305 133 R C -1.439 174.922 176.300 0.100 0.000 0.965 133 R CA -0.610 55.538 56.100 0.080 0.000 0.867 133 R CB 1.671 31.989 30.300 0.031 0.000 1.176 133 R HN 0.705 nan 8.270 nan 0.000 0.447 134 I N 3.849 124.521 120.570 0.171 0.000 2.689 134 I HA 0.502 4.668 4.170 -0.006 0.000 0.299 134 I C -0.611 175.571 176.117 0.108 0.000 1.059 134 I CA -0.975 60.387 61.300 0.104 0.000 1.055 134 I CB 2.652 40.704 38.000 0.087 0.000 1.243 134 I HN 0.497 nan 8.210 nan 0.000 0.425 135 I N 4.744 125.352 120.570 0.063 0.000 2.608 135 I HA 0.463 4.630 4.170 -0.006 0.000 0.295 135 I C -1.339 174.886 176.117 0.181 0.000 1.049 135 I CA -0.373 61.019 61.300 0.154 0.000 1.063 135 I CB 1.466 39.592 38.000 0.211 0.000 1.248 135 I HN 0.532 nan 8.210 nan 0.000 0.424 136 K N 6.820 127.325 120.400 0.175 0.000 2.422 136 K HA 0.475 4.791 4.320 -0.006 0.000 0.251 136 K C -1.575 175.046 176.600 0.034 0.000 0.933 136 K CA -0.865 55.472 56.287 0.082 0.000 0.798 136 K CB 2.715 35.142 32.500 -0.123 0.000 1.238 136 K HN 0.399 nan 8.250 nan 0.000 0.428 137 L N 2.113 123.240 121.223 -0.159 0.000 2.275 137 L HA 0.558 4.894 4.340 -0.006 0.000 0.288 137 L C -1.015 175.880 176.870 0.042 0.000 1.046 137 L CA 0.041 54.711 54.840 -0.283 0.000 0.805 137 L CB 1.226 42.821 42.059 -0.773 0.000 1.193 137 L HN 0.798 nan 8.230 nan 0.000 0.426 138 A N 5.657 128.562 122.820 0.140 0.000 2.342 138 A HA 0.800 5.116 4.320 -0.006 0.000 0.323 138 A C -1.067 176.526 177.584 0.015 0.000 1.125 138 A CA -0.429 51.682 52.037 0.123 0.000 0.785 138 A CB 0.791 19.864 19.000 0.122 0.000 1.221 138 A HN 0.571 nan 8.150 nan 0.000 0.463 139 I N 3.533 124.022 120.570 -0.134 0.000 2.464 139 I HA 0.317 4.484 4.170 -0.006 0.000 0.277 139 I C -2.505 173.497 176.117 -0.192 0.000 1.040 139 I CA -1.814 59.360 61.300 -0.210 0.000 1.153 139 I CB 1.438 39.289 38.000 -0.248 0.000 1.274 139 I HN 0.313 nan 8.210 nan 0.000 0.469 140 P HA 0.065 nan 4.420 nan 0.000 0.267 140 P C 0.801 178.058 177.300 -0.072 0.000 1.200 140 P CA 0.055 63.141 63.100 -0.024 0.000 0.772 140 P CB 1.105 32.865 31.700 0.099 0.000 0.855 141 V N 1.857 121.741 119.914 -0.050 0.000 2.672 141 V HA -0.035 4.082 4.120 -0.006 0.000 0.242 141 V C 1.712 177.782 176.094 -0.040 0.000 1.059 141 V CA 1.381 63.646 62.300 -0.059 0.000 1.081 141 V CB -0.590 31.195 31.823 -0.064 0.000 0.752 141 V HN 0.507 nan 8.190 nan 0.000 0.472 142 N N 0.537 119.232 118.700 -0.008 0.000 2.258 142 N HA 0.011 4.747 4.740 -0.006 0.000 0.183 142 N C 0.790 176.287 175.510 -0.021 0.000 1.029 142 N CA 0.695 53.742 53.050 -0.006 0.000 0.857 142 N CB -0.055 38.447 38.487 0.026 0.000 1.008 142 N HN 0.346 nan 8.380 nan 0.000 0.433 143 N N 1.907 120.601 118.700 -0.011 0.000 2.476 143 N HA 0.180 4.917 4.740 -0.006 0.000 0.257 143 N C -2.029 173.430 175.510 -0.084 0.000 0.970 143 N CA -2.042 50.979 53.050 -0.049 0.000 0.938 143 N CB 1.967 40.459 38.487 0.009 0.000 1.144 143 N HN -0.085 nan 8.380 nan 0.000 0.500 144 P HA -0.141 nan 4.420 nan 0.000 0.221 144 P C 0.251 177.491 177.300 -0.100 0.000 1.145 144 P CA 1.460 64.435 63.100 -0.208 0.000 0.795 144 P CB 0.210 31.730 31.700 -0.299 0.000 0.775 145 H N -0.800 118.293 119.070 0.039 0.000 2.547 145 H HA 0.165 4.718 4.556 -0.006 0.000 0.272 145 H C 1.097 176.469 175.328 0.074 0.000 0.971 145 H CA -0.167 55.913 56.048 0.054 0.000 1.245 145 H CB 0.254 30.039 29.762 0.040 0.000 1.440 145 H HN 0.191 nan 8.280 nan 0.000 0.540 146 R N 0.370 120.978 120.500 0.179 0.000 2.643 146 R HA 0.352 4.688 4.340 -0.006 0.000 0.269 146 R C -1.688 174.721 176.300 0.182 0.000 1.037 146 R CA -0.952 55.234 56.100 0.142 0.000 0.894 146 R CB 1.375 31.707 30.300 0.054 0.000 1.238 146 R HN 0.040 nan 8.270 nan 0.000 0.459 147 F N -0.606 119.402 119.950 0.097 0.000 2.631 147 F HA 0.655 5.179 4.527 -0.005 0.000 0.328 147 F C -1.088 174.790 175.800 0.129 0.000 1.067 147 F CA -1.176 56.888 58.000 0.107 0.000 0.969 147 F CB 1.977 41.038 39.000 0.103 0.000 1.332 147 F HN 0.484 nan 8.300 nan 0.000 0.490 148 Q N 0.519 120.480 119.800 0.269 0.000 2.389 148 Q HA 0.318 4.655 4.340 -0.006 0.000 0.277 148 Q C -1.916 174.273 176.000 0.315 0.000 1.082 148 Q CA -1.069 54.783 55.803 0.082 0.000 0.810 148 Q CB 2.854 31.541 28.738 -0.084 0.000 1.374 148 Q HN 0.576 nan 8.270 nan 0.000 0.422 149 D N 1.548 122.079 120.400 0.218 0.000 2.249 149 D HA 0.259 4.896 4.640 -0.006 0.000 0.246 149 D C -0.974 175.366 176.300 0.066 0.000 1.114 149 D CA 0.054 54.231 54.000 0.294 0.000 0.854 149 D CB 0.770 41.781 40.800 0.352 0.000 1.132 149 D HN 0.279 nan 8.370 nan 0.000 0.461 150 F N 2.450 122.342 119.950 -0.097 0.000 2.303 150 F HA 0.274 4.798 4.527 -0.005 0.000 0.368 150 F C 0.194 176.107 175.800 0.189 0.000 1.105 150 F CA -0.728 57.245 58.000 -0.046 0.000 1.153 150 F CB 0.245 38.882 39.000 -0.606 0.000 1.362 150 F HN 0.159 nan 8.300 nan 0.000 0.511 151 F N 3.782 123.957 119.950 0.375 0.000 2.438 151 F HA 0.162 4.686 4.527 -0.005 0.000 0.356 151 F C 1.079 176.977 175.800 0.163 0.000 1.099 151 F CA -0.374 57.791 58.000 0.275 0.000 1.185 151 F CB 1.156 40.191 39.000 0.058 0.000 1.115 151 F HN 0.363 nan 8.300 nan 0.000 0.526 152 L N 2.848 124.178 121.223 0.178 0.000 2.270 152 L HA 0.059 4.395 4.340 -0.006 0.000 0.210 152 L C 1.290 178.123 176.870 -0.062 0.000 1.104 152 L CA 0.722 55.410 54.840 -0.253 0.000 0.804 152 L CB -0.667 41.372 42.059 -0.034 0.000 0.937 152 L HN 0.544 nan 8.230 nan 0.000 0.450 153 S N -1.265 114.498 115.700 0.105 0.000 2.596 153 S HA 0.246 4.713 4.470 -0.006 0.000 0.260 153 S C 0.373 175.013 174.600 0.066 0.000 1.336 153 S CA -0.177 58.072 58.200 0.080 0.000 0.993 153 S CB 0.842 64.107 63.200 0.108 0.000 0.923 153 S HN 0.302 nan 8.310 nan 0.000 0.567 154 S N 1.010 116.738 115.700 0.047 0.000 2.733 154 S HA 0.636 5.103 4.470 -0.006 0.000 0.307 154 S C -0.409 174.200 174.600 0.016 0.000 1.127 154 S CA -0.377 57.860 58.200 0.062 0.000 1.097 154 S CB -0.061 63.219 63.200 0.134 0.000 1.003 154 S HN 1.121 nan 8.310 nan 0.000 0.477 155 T N 1.280 115.825 114.554 -0.015 0.000 2.838 155 T HA 0.505 4.852 4.350 -0.006 0.000 0.292 155 T C 0.722 175.408 174.700 -0.023 0.000 1.113 155 T CA -0.778 61.304 62.100 -0.031 0.000 1.008 155 T CB 1.020 69.841 68.868 -0.079 0.000 1.259 155 T HN 0.407 nan 8.240 nan 0.000 0.520 156 E N 0.196 120.391 120.200 -0.007 0.000 2.153 156 E HA -0.047 4.299 4.350 -0.006 0.000 0.194 156 E C 2.159 178.758 176.600 -0.002 0.000 0.988 156 E CA 1.132 57.534 56.400 0.004 0.000 0.811 156 E CB -0.280 29.431 29.700 0.019 0.000 0.746 156 E HN 0.725 nan 8.360 nan 0.000 0.466 157 A N 0.729 123.543 122.820 -0.010 0.000 2.119 157 A HA -0.062 4.255 4.320 -0.006 0.000 0.216 157 A C 0.521 178.062 177.584 -0.071 0.000 1.152 157 A CA 0.623 52.659 52.037 -0.001 0.000 0.708 157 A CB -0.026 19.021 19.000 0.079 0.000 0.805 157 A HN 0.247 nan 8.150 nan 0.000 0.460 158 Q N -1.066 118.675 119.800 -0.099 0.000 2.503 158 Q HA 0.427 4.763 4.340 -0.006 0.000 0.268 158 Q C -1.090 174.883 176.000 -0.045 0.000 0.982 158 Q CA -0.798 54.951 55.803 -0.090 0.000 0.907 158 Q CB 0.113 28.747 28.738 -0.173 0.000 1.467 158 Q HN 0.434 nan 8.270 nan 0.000 0.394 159 Q N 0.427 120.216 119.800 -0.017 0.000 2.227 159 Q HA 0.683 5.020 4.340 -0.006 0.000 0.245 159 Q C -0.391 175.631 176.000 0.036 0.000 0.926 159 Q CA -0.824 54.977 55.803 -0.002 0.000 0.895 159 Q CB 1.698 30.407 28.738 -0.048 0.000 1.230 159 Q HN 0.655 nan 8.270 nan 0.000 0.450 160 S N 0.599 116.338 115.700 0.065 0.000 2.560 160 S HA -0.046 4.420 4.470 -0.006 0.000 0.284 160 S C 0.526 175.178 174.600 0.085 0.000 1.327 160 S CA -0.352 57.886 58.200 0.064 0.000 1.055 160 S CB 0.094 63.386 63.200 0.153 0.000 0.868 160 S HN 0.695 nan 8.310 nan 0.000 0.506 161 Y N 3.558 124.000 120.300 0.237 0.000 2.497 161 Y HA 0.096 4.643 4.550 -0.006 0.000 0.292 161 Y C 1.456 177.497 175.900 0.235 0.000 1.137 161 Y CA 0.566 58.795 58.100 0.216 0.000 1.285 161 Y CB -0.821 37.845 38.460 0.343 0.000 0.991 161 Y HN 0.545 nan 8.280 nan 0.000 0.556 162 L N 0.068 121.500 121.223 0.349 0.000 2.191 162 L HA -0.126 4.211 4.340 -0.006 0.000 0.212 162 L C 2.519 179.682 176.870 0.487 0.000 1.103 162 L CA 1.197 56.396 54.840 0.599 0.000 0.769 162 L CB -0.373 42.037 42.059 0.586 0.000 0.908 162 L HN 0.135 nan 8.230 nan 0.000 0.438 163 R N 0.810 121.349 120.500 0.065 0.000 2.280 163 R HA -0.052 4.285 4.340 -0.006 0.000 0.207 163 R C 1.995 178.249 176.300 -0.077 0.000 1.043 163 R CA 0.891 56.801 56.100 -0.317 0.000 1.006 163 R CB -0.685 29.224 30.300 -0.652 0.000 0.885 163 R HN 0.258 nan 8.270 nan 0.000 0.467 164 G N -1.105 107.674 108.800 -0.034 0.000 2.509 164 G HA2 -0.099 3.857 3.960 -0.006 0.000 0.218 164 G HA3 -0.099 3.857 3.960 -0.006 0.000 0.218 164 G C 0.105 174.862 174.900 -0.237 0.000 1.124 164 G CA 0.023 45.025 45.100 -0.164 0.000 0.776 164 G HN 0.198 nan 8.290 nan 0.000 0.547 165 F N 1.458 121.497 119.950 0.148 0.000 2.375 165 F HA 0.393 4.916 4.527 -0.006 0.000 0.333 165 F C 1.282 177.156 175.800 0.124 0.000 1.104 165 F CA -0.898 57.191 58.000 0.148 0.000 1.149 165 F CB 1.306 40.426 39.000 0.201 0.000 1.190 165 F HN -0.024 nan 8.300 nan 0.000 0.533 166 S N 1.661 117.528 115.700 0.278 0.000 2.584 166 S HA 0.123 4.590 4.470 -0.006 0.000 0.270 166 S C 0.941 175.635 174.600 0.157 0.000 1.346 166 S CA -0.755 57.530 58.200 0.142 0.000 1.018 166 S CB 0.912 64.170 63.200 0.096 0.000 0.899 166 S HN 0.735 nan 8.310 nan 0.000 0.542 167 K N 1.365 121.762 120.400 -0.006 0.000 2.074 167 K HA -0.160 4.156 4.320 -0.006 0.000 0.209 167 K C 1.798 178.473 176.600 0.124 0.000 1.048 167 K CA 1.690 57.949 56.287 -0.047 0.000 0.926 167 K CB -0.411 31.807 32.500 -0.469 0.000 0.713 167 K HN 0.540 nan 8.250 nan 0.000 0.444 168 N N 0.951 119.694 118.700 0.073 0.000 2.166 168 N HA -0.118 4.618 4.740 -0.006 0.000 0.186 168 N C 1.706 177.284 175.510 0.113 0.000 1.019 168 N CA 0.963 54.066 53.050 0.088 0.000 0.856 168 N CB -0.113 38.407 38.487 0.054 0.000 0.993 168 N HN 0.113 nan 8.380 nan 0.000 0.426 169 I N 1.088 121.737 120.570 0.133 0.000 2.252 169 I HA -0.132 4.035 4.170 -0.006 0.000 0.245 169 I C 2.152 178.342 176.117 0.122 0.000 1.102 169 I CA 0.698 62.062 61.300 0.108 0.000 1.385 169 I CB -0.871 37.215 38.000 0.144 0.000 1.064 169 I HN 0.097 nan 8.210 nan 0.000 0.414 170 L N 0.108 121.487 121.223 0.260 0.000 2.109 170 L HA -0.159 4.177 4.340 -0.006 0.000 0.207 170 L C 2.468 179.561 176.870 0.371 0.000 1.086 170 L CA 1.083 56.157 54.840 0.390 0.000 0.760 170 L CB -0.494 41.919 42.059 0.590 0.000 0.910 170 L HN 0.248 nan 8.230 nan 0.000 0.437 171 E N 0.368 120.750 120.200 0.303 0.000 2.051 171 E HA -0.225 4.121 4.350 -0.006 0.000 0.192 171 E C 2.301 178.995 176.600 0.156 0.000 0.991 171 E CA 1.280 57.823 56.400 0.238 0.000 0.799 171 E CB -0.158 29.662 29.700 0.200 0.000 0.748 171 E HN 0.501 nan 8.360 nan 0.000 0.449 172 A N 0.994 123.875 122.820 0.102 0.000 1.929 172 A HA -0.125 4.192 4.320 -0.006 0.000 0.216 172 A C 2.353 179.930 177.584 -0.011 0.000 1.176 172 A CA 1.337 53.398 52.037 0.041 0.000 0.628 172 A CB -0.310 18.702 19.000 0.021 0.000 0.816 172 A HN 0.090 nan 8.150 nan 0.000 0.444 173 S N -0.682 114.985 115.700 -0.055 0.000 2.348 173 S HA -0.100 4.366 4.470 -0.006 0.000 0.221 173 S C 1.337 175.737 174.600 -0.332 0.000 1.033 173 S CA 1.554 59.604 58.200 -0.250 0.000 1.010 173 S CB -0.459 62.495 63.200 -0.409 0.000 0.891 173 S HN 0.561 nan 8.310 nan 0.000 0.442 174 F N 1.134 121.081 119.950 -0.005 0.000 2.765 174 F HA 0.228 4.751 4.527 -0.006 0.000 0.302 174 F C 0.752 176.546 175.800 -0.010 0.000 1.111 174 F CA -0.089 57.903 58.000 -0.014 0.000 1.359 174 F CB -0.233 38.751 39.000 -0.026 0.000 1.097 174 F HN 0.030 nan 8.300 nan 0.000 0.577 175 D N 1.102 121.577 120.400 0.125 0.000 2.689 175 D HA -0.224 4.412 4.640 -0.006 0.000 0.237 175 D C -0.208 176.148 176.300 0.093 0.000 1.148 175 D CA 0.820 54.870 54.000 0.082 0.000 0.656 175 D CB -0.923 39.905 40.800 0.046 0.000 1.050 175 D HN 0.218 nan 8.370 nan 0.000 0.426 176 S N -0.063 115.708 115.700 0.117 0.000 2.556 176 S HA 0.505 4.971 4.470 -0.006 0.000 0.271 176 S C -1.208 173.446 174.600 0.090 0.000 1.135 176 S CA -0.343 57.904 58.200 0.078 0.000 0.858 176 S CB 1.360 64.587 63.200 0.045 0.000 1.114 176 S HN 0.258 nan 8.310 nan 0.000 0.468 177 D N 1.642 122.081 120.400 0.066 0.000 2.362 177 D HA 0.084 4.721 4.640 -0.006 0.000 0.242 177 D C 0.961 177.330 176.300 0.115 0.000 1.132 177 D CA -0.420 53.641 54.000 0.102 0.000 0.907 177 D CB 0.054 40.901 40.800 0.079 0.000 1.195 177 D HN 0.454 nan 8.370 nan 0.000 0.429 178 F N 0.682 120.662 119.950 0.049 0.000 2.202 178 F HA -0.152 4.371 4.527 -0.006 0.000 0.301 178 F C 2.347 178.167 175.800 0.034 0.000 1.082 178 F CA 1.722 59.758 58.000 0.060 0.000 1.313 178 F CB 0.028 39.080 39.000 0.087 0.000 1.024 178 F HN 0.447 nan 8.300 nan 0.000 0.495 179 K N 0.216 120.657 120.400 0.068 0.000 2.044 179 K HA -0.310 4.006 4.320 -0.006 0.000 0.210 179 K C 2.081 178.592 176.600 -0.150 0.000 1.049 179 K CA 2.154 58.431 56.287 -0.017 0.000 0.927 179 K CB -0.297 32.222 32.500 0.033 0.000 0.713 179 K HN 0.228 nan 8.250 nan 0.000 0.443 180 E N 0.584 120.699 120.200 -0.141 0.000 2.107 180 E HA -0.065 4.282 4.350 -0.006 0.000 0.191 180 E C 1.849 178.263 176.600 -0.310 0.000 0.982 180 E CA 1.057 57.351 56.400 -0.178 0.000 0.809 180 E CB -0.050 29.578 29.700 -0.120 0.000 0.756 180 E HN 0.385 nan 8.360 nan 0.000 0.459 181 I N 1.142 121.474 120.570 -0.396 0.000 2.163 181 I HA -0.310 3.856 4.170 -0.006 0.000 0.243 181 I C 2.501 178.154 176.117 -0.773 0.000 1.085 181 I CA 1.336 62.276 61.300 -0.601 0.000 1.347 181 I CB -0.500 37.176 38.000 -0.540 0.000 1.044 181 I HN 0.255 nan 8.210 nan 0.000 0.408 182 N N 1.373 119.588 118.700 -0.809 0.000 2.084 182 N HA -0.244 4.493 4.740 -0.006 0.000 0.190 182 N C 2.117 177.435 175.510 -0.319 0.000 1.030 182 N CA 1.505 54.225 53.050 -0.550 0.000 0.849 182 N CB -0.128 38.076 38.487 -0.473 0.000 1.012 182 N HN 0.279 nan 8.380 nan 0.000 0.423 183 R N 0.502 120.842 120.500 -0.266 0.000 2.115 183 R HA -0.042 4.294 4.340 -0.006 0.000 0.230 183 R C 2.056 178.231 176.300 -0.207 0.000 1.111 183 R CA 0.925 56.921 56.100 -0.174 0.000 0.976 183 R CB 0.068 30.290 30.300 -0.129 0.000 0.870 183 R HN 0.121 nan 8.270 nan 0.000 0.445 184 V N 0.657 120.393 119.914 -0.298 0.000 2.407 184 V HA -0.149 3.968 4.120 -0.006 0.000 0.245 184 V C 2.099 177.985 176.094 -0.347 0.000 1.041 184 V CA 1.357 63.480 62.300 -0.294 0.000 1.040 184 V CB -0.116 31.516 31.823 -0.318 0.000 0.671 184 V HN 0.293 nan 8.190 nan 0.000 0.455 185 L N -2.369 118.514 121.223 -0.566 0.000 2.425 185 L HA 0.217 4.554 4.340 -0.006 0.000 0.215 185 L C 2.019 178.629 176.870 -0.432 0.000 1.065 185 L CA 0.908 55.358 54.840 -0.649 0.000 0.842 185 L CB -0.104 41.289 42.059 -1.108 0.000 1.033 185 L HN 0.265 nan 8.230 nan 0.000 0.474 186 F N -0.314 119.557 119.950 -0.132 0.000 2.557 186 F HA 0.417 4.941 4.527 -0.006 0.000 0.278 186 F C 1.676 177.441 175.800 -0.057 0.000 1.051 186 F CA 0.126 58.082 58.000 -0.074 0.000 1.357 186 F CB -0.236 38.736 39.000 -0.048 0.000 1.104 186 F HN 0.082 nan 8.300 nan 0.000 0.654 199 R N 3.080 123.576 120.500 -0.006 0.000 2.500 199 R HA 0.637 4.973 4.340 -0.006 0.000 0.277 199 R C -0.260 176.040 176.300 0.001 0.000 1.026 199 R CA -0.890 55.206 56.100 -0.007 0.000 1.058 199 R CB 0.501 30.801 30.300 0.000 0.000 1.078 199 R HN 0.423 nan 8.270 nan 0.000 0.509 200 E N 1.876 122.073 120.200 -0.004 0.000 2.442 200 E HA -0.091 4.256 4.350 -0.006 0.000 0.260 200 E C 0.519 177.137 176.600 0.029 0.000 1.148 200 E CA 0.220 56.627 56.400 0.012 0.000 0.976 200 E CB 0.493 30.191 29.700 -0.004 0.000 0.967 200 E HN 0.650 nan 8.360 nan 0.000 0.454 201 E N 0.390 120.631 120.200 0.069 0.000 2.028 201 E HA 0.015 4.361 4.350 -0.006 0.000 0.190 201 E C 1.091 177.745 176.600 0.090 0.000 0.984 201 E CA 1.256 57.707 56.400 0.085 0.000 0.800 201 E CB -0.085 29.689 29.700 0.123 0.000 0.758 201 E HN 0.558 nan 8.360 nan 0.000 0.448 202 G N -0.629 108.247 108.800 0.126 0.000 3.176 202 G HA2 0.376 4.332 3.960 -0.006 0.000 0.272 202 G HA3 0.376 4.332 3.960 -0.006 0.000 0.272 202 G C 0.435 175.205 174.900 -0.217 0.000 1.349 202 G CA -0.133 45.013 45.100 0.077 0.000 0.953 202 G HN 0.163 nan 8.290 nan 0.000 0.559 203 V N -2.118 117.340 119.914 -0.761 0.000 3.461 203 V HA 0.450 4.566 4.120 -0.006 0.000 0.267 203 V C 0.563 176.521 176.094 -0.227 0.000 1.186 203 V CA 0.392 62.277 62.300 -0.691 0.000 1.154 203 V CB -0.963 30.029 31.823 -1.386 0.000 0.802 203 V HN 0.343 nan 8.190 nan 0.000 0.474 204 I N 2.287 122.852 120.570 -0.009 0.000 2.418 204 I HA 0.584 4.751 4.170 -0.006 0.000 0.287 204 I C -0.604 175.632 176.117 0.197 0.000 1.008 204 I CA -0.889 60.530 61.300 0.199 0.000 1.104 204 I CB 1.952 40.165 38.000 0.356 0.000 1.264 204 I HN 0.138 nan 8.210 nan 0.000 0.438 205 V N 2.132 122.065 119.914 0.032 0.000 3.001 205 V HA 0.581 4.698 4.120 -0.006 0.000 0.314 205 V C -0.528 175.298 176.094 -0.448 0.000 1.099 205 V CA -0.735 61.460 62.300 -0.175 0.000 0.989 205 V CB 2.048 33.798 31.823 -0.120 0.000 1.040 205 V HN 0.789 nan 8.190 nan 0.000 0.434 206 E N 1.966 121.619 120.200 -0.910 0.000 2.227 206 E HA 0.603 4.950 4.350 -0.006 0.000 0.282 206 E C -1.343 174.973 176.600 -0.474 0.000 1.015 206 E CA -0.613 55.232 56.400 -0.925 0.000 0.823 206 E CB 1.502 30.180 29.700 -1.704 0.000 1.081 206 E HN 0.734 nan 8.360 nan 0.000 0.396 207 L N 2.867 123.906 121.223 -0.307 0.000 2.313 207 L HA 0.474 4.811 4.340 -0.006 0.000 0.268 207 L C -0.111 176.668 176.870 -0.153 0.000 1.010 207 L CA -1.245 53.481 54.840 -0.189 0.000 0.814 207 L CB 1.426 43.408 42.059 -0.129 0.000 1.304 207 L HN 0.360 nan 8.230 nan 0.000 0.441 208 K N 0.185 120.519 120.400 -0.109 0.000 2.202 208 K HA 0.118 4.435 4.320 -0.006 0.000 0.264 208 K C 0.679 177.241 176.600 -0.062 0.000 1.010 208 K CA -0.182 56.058 56.287 -0.079 0.000 0.940 208 K CB 0.783 33.247 32.500 -0.060 0.000 0.983 208 K HN 0.263 nan 8.250 nan 0.000 0.475 209 R N 1.739 122.210 120.500 -0.048 0.000 2.133 209 R HA -0.200 4.136 4.340 -0.006 0.000 0.247 209 R C 0.863 177.142 176.300 -0.035 0.000 1.151 209 R CA 1.940 58.018 56.100 -0.037 0.000 0.971 209 R CB -0.215 30.070 30.300 -0.026 0.000 0.866 209 R HN 0.729 nan 8.270 nan 0.000 0.447 210 E N 0.134 120.313 120.200 -0.035 0.000 2.051 210 E HA -0.194 4.152 4.350 -0.006 0.000 0.192 210 E C 2.075 178.653 176.600 -0.036 0.000 0.991 210 E CA 1.797 58.178 56.400 -0.033 0.000 0.799 210 E CB -0.225 29.457 29.700 -0.030 0.000 0.748 210 E HN 0.536 nan 8.360 nan 0.000 0.449 211 Q N -0.031 119.743 119.800 -0.042 0.000 2.079 211 Q HA -0.102 4.235 4.340 -0.006 0.000 0.200 211 Q C 2.091 178.068 176.000 -0.038 0.000 0.974 211 Q CA 0.872 56.648 55.803 -0.045 0.000 0.840 211 Q CB -0.103 28.599 28.738 -0.059 0.000 0.898 211 Q HN 0.252 nan 8.270 nan 0.000 0.430 212 I N 1.144 121.691 120.570 -0.038 0.000 2.179 212 I HA -0.249 3.918 4.170 -0.006 0.000 0.242 212 I C 2.290 178.394 176.117 -0.021 0.000 1.088 212 I CA 1.380 62.666 61.300 -0.023 0.000 1.357 212 I CB -1.087 36.898 38.000 -0.024 0.000 1.051 212 I HN 0.293 nan 8.210 nan 0.000 0.409 213 Q N 0.718 120.499 119.800 -0.032 0.000 2.135 213 Q HA -0.197 4.139 4.340 -0.006 0.000 0.204 213 Q C 2.031 177.992 176.000 -0.064 0.000 0.981 213 Q CA 1.254 57.030 55.803 -0.045 0.000 0.856 213 Q CB -0.405 28.306 28.738 -0.045 0.000 0.902 213 Q HN 0.531 nan 8.270 nan 0.000 0.425 214 E N 0.309 120.478 120.200 -0.053 0.000 2.150 214 E HA -0.075 4.272 4.350 -0.006 0.000 0.193 214 E C 2.073 178.652 176.600 -0.035 0.000 0.985 214 E CA 0.552 56.917 56.400 -0.058 0.000 0.814 214 E CB -0.069 29.617 29.700 -0.024 0.000 0.752 214 E HN 0.380 nan 8.360 nan 0.000 0.466 215 L N 0.369 121.592 121.223 0.001 0.000 2.492 215 L HA 0.080 4.417 4.340 -0.006 0.000 0.223 215 L C 2.411 179.310 176.870 0.050 0.000 1.132 215 L CA 0.408 55.285 54.840 0.062 0.000 0.850 215 L CB -0.233 41.882 42.059 0.093 0.000 0.966 215 L HN 0.172 nan 8.230 nan 0.000 0.454 216 M N -1.359 118.235 119.600 -0.009 0.000 2.491 216 M HA 0.084 4.561 4.480 -0.006 0.000 0.259 216 M C 1.944 178.204 176.300 -0.066 0.000 1.163 216 M CA 0.439 55.728 55.300 -0.019 0.000 1.109 216 M CB -0.192 32.399 32.600 -0.015 0.000 1.353 216 M HN -0.026 nan 8.290 nan 0.000 0.500 217 K N 0.727 121.036 120.400 -0.152 0.000 2.211 217 K HA -0.147 4.170 4.320 -0.006 0.000 0.204 217 K C 0.605 177.066 176.600 -0.233 0.000 1.047 217 K CA 1.989 58.135 56.287 -0.235 0.000 0.935 217 K CB -0.767 31.519 32.500 -0.356 0.000 0.728 217 K HN 0.584 nan 8.250 nan 0.000 0.452 218 H N 0.157 119.221 119.070 -0.009 0.000 2.529 218 H HA 0.348 4.901 4.556 -0.006 0.000 0.277 218 H C 0.102 175.404 175.328 -0.044 0.000 1.004 218 H CA -0.428 55.608 56.048 -0.021 0.000 1.167 218 H CB 0.669 30.421 29.762 -0.017 0.000 1.445 218 H HN 0.317 nan 8.280 nan 0.000 0.554 219 A N 1.392 124.233 122.820 0.035 0.000 2.388 219 A HA 0.182 4.498 4.320 -0.006 0.000 0.257 219 A C 0.029 177.603 177.584 -0.017 0.000 1.095 219 A CA -0.515 51.509 52.037 -0.022 0.000 0.791 219 A CB 0.323 19.310 19.000 -0.022 0.000 1.029 219 A HN 0.336 nan 8.150 nan 0.000 0.489 220 K N 2.102 122.476 120.400 -0.043 0.000 2.383 220 K HA 0.240 4.557 4.320 -0.006 0.000 0.286 220 K C 0.594 177.224 176.600 0.051 0.000 1.051 220 K CA 0.058 56.355 56.287 0.017 0.000 0.974 220 K CB 0.558 33.088 32.500 0.049 0.000 0.968 220 K HN 0.827 nan 8.250 nan 0.000 0.475 221 S N 1.520 117.241 115.700 0.035 0.000 2.624 221 S HA 0.140 4.607 4.470 -0.006 0.000 0.263 221 S C 0.113 174.734 174.600 0.034 0.000 1.287 221 S CA -0.989 57.222 58.200 0.019 0.000 0.990 221 S CB 0.985 64.190 63.200 0.008 0.000 0.950 221 S HN 0.410 nan 8.310 nan 0.000 0.561 222 S N 2.052 117.753 115.700 0.002 0.000 2.498 222 S HA 0.336 4.802 4.470 -0.006 0.000 0.281 222 S C 0.855 175.495 174.600 0.066 0.000 1.265 222 S CA -0.471 57.751 58.200 0.036 0.000 1.071 222 S CB 0.019 63.213 63.200 -0.010 0.000 0.894 222 S HN 0.877 nan 8.310 nan 0.000 0.491 223 S N 4.438 120.190 115.700 0.087 0.000 2.505 223 S HA 0.539 5.005 4.470 -0.006 0.000 0.273 223 S C 0.639 175.284 174.600 0.075 0.000 1.123 223 S CA -1.080 57.163 58.200 0.072 0.000 1.006 223 S CB 0.385 63.626 63.200 0.068 0.000 1.243 223 S HN 0.802 nan 8.310 nan 0.000 0.498 224 R N 0.897 121.433 120.500 0.059 0.000 2.615 224 R HA 0.435 4.772 4.340 -0.006 0.000 0.178 224 R C 0.678 177.010 176.300 0.054 0.000 0.958 224 R CA -0.863 55.268 56.100 0.051 0.000 1.275 224 R CB -0.382 29.941 30.300 0.038 0.000 1.207 224 R HN 0.642 nan 8.270 nan 0.000 0.535 229 S N 0.688 116.368 115.700 -0.034 0.000 2.593 229 S HA 0.435 4.901 4.470 -0.006 0.000 0.297 229 S C 0.947 175.529 174.600 -0.030 0.000 1.112 229 S CA -0.473 57.718 58.200 -0.015 0.000 1.043 229 S CB 1.091 64.300 63.200 0.015 0.000 1.054 229 S HN 0.312 nan 8.310 nan 0.000 0.516 230 Q N 1.224 121.012 119.800 -0.020 0.000 2.311 230 Q HA 0.020 4.357 4.340 -0.006 0.000 0.203 230 Q C 0.150 176.141 176.000 -0.015 0.000 0.954 230 Q CA 1.154 56.945 55.803 -0.021 0.000 0.885 230 Q CB 0.126 28.856 28.738 -0.014 0.000 0.963 230 Q HN 0.694 nan 8.270 nan 0.000 0.471 231 D N -0.482 119.907 120.400 -0.020 0.000 2.504 231 D HA 0.028 4.665 4.640 -0.006 0.000 0.276 231 D C -0.031 176.155 176.300 -0.190 0.000 1.073 231 D CA -0.003 53.961 54.000 -0.060 0.000 0.905 231 D CB 0.436 41.236 40.800 0.000 0.000 1.350 231 D HN 0.021 nan 8.370 nan 0.000 0.496 232 E N 2.884 123.005 120.200 -0.132 0.000 2.413 232 E HA 0.088 4.434 4.350 -0.006 0.000 0.263 232 E C -2.232 174.317 176.600 -0.086 0.000 1.015 232 E CA -1.060 55.224 56.400 -0.194 0.000 0.916 232 E CB 0.595 30.293 29.700 -0.004 0.000 0.947 232 E HN 0.060 nan 8.360 nan 0.000 0.440 233 P HA 0.082 nan 4.420 nan 0.000 0.272 233 P C -0.884 176.494 177.300 0.130 0.000 1.230 233 P CA -0.053 62.999 63.100 -0.080 0.000 0.788 233 P CB 0.357 31.973 31.700 -0.140 0.000 0.949 234 F N -1.811 118.138 119.950 -0.002 0.000 2.603 234 F HA 0.554 5.077 4.527 -0.006 0.000 0.317 234 F C -0.536 175.166 175.800 -0.164 0.000 1.066 234 F CA -1.479 56.501 58.000 -0.035 0.000 0.941 234 F CB 1.230 40.212 39.000 -0.030 0.000 1.291 234 F HN 0.221 nan 8.300 nan 0.000 0.472 235 N N 2.671 121.264 118.700 -0.178 0.000 2.476 235 N HA 0.344 5.080 4.740 -0.006 0.000 0.257 235 N C 0.688 176.111 175.510 -0.146 0.000 0.970 235 N CA -0.721 52.015 53.050 -0.524 0.000 0.938 235 N CB 1.386 39.385 38.487 -0.814 0.000 1.144 235 N HN 0.975 nan 8.380 nan 0.000 0.500 236 L N 2.049 123.234 121.223 -0.063 0.000 2.465 236 L HA 0.151 4.488 4.340 -0.006 0.000 0.224 236 L C 1.395 178.236 176.870 -0.049 0.000 1.145 236 L CA 0.567 55.438 54.840 0.052 0.000 0.834 236 L CB -0.031 42.113 42.059 0.142 0.000 0.944 236 L HN 0.465 nan 8.230 nan 0.000 0.451 237 R N 0.625 120.976 120.500 -0.248 0.000 2.317 237 R HA 0.070 4.406 4.340 -0.006 0.000 0.208 237 R C 0.597 176.731 176.300 -0.277 0.000 0.914 237 R CA 0.178 55.944 56.100 -0.557 0.000 1.060 237 R CB -0.276 29.566 30.300 -0.763 0.000 1.015 237 R HN 0.547 nan 8.270 nan 0.000 0.498 238 N N 1.641 120.265 118.700 -0.128 0.000 2.623 238 N HA -0.020 4.717 4.740 -0.006 0.000 0.263 238 N C -0.979 174.547 175.510 0.026 0.000 1.218 238 N CA -0.194 52.830 53.050 -0.044 0.000 0.949 238 N CB 0.299 38.761 38.487 -0.043 0.000 1.270 238 N HN 0.084 nan 8.380 nan 0.000 0.507 239 S N -1.143 114.611 115.700 0.089 0.000 2.596 239 S HA 0.233 4.699 4.470 -0.006 0.000 0.270 239 S C -0.842 173.873 174.600 0.192 0.000 1.155 239 S CA -1.087 57.182 58.200 0.115 0.000 0.827 239 S CB 1.778 65.035 63.200 0.096 0.000 1.130 239 S HN 0.182 nan 8.310 nan 0.000 0.467 240 K N 1.253 121.709 120.400 0.092 0.000 2.412 240 K HA 0.308 4.624 4.320 -0.006 0.000 0.281 240 K C -2.501 174.072 176.600 -0.046 0.000 1.027 240 K CA -1.256 55.053 56.287 0.038 0.000 0.989 240 K CB -0.187 32.310 32.500 -0.006 0.000 0.935 240 K HN 0.349 nan 8.250 nan 0.000 0.475 241 P HA -0.037 nan 4.420 nan 0.000 0.268 241 P C 0.545 177.666 177.300 -0.298 0.000 1.205 241 P CA -0.039 62.773 63.100 -0.481 0.000 0.771 241 P CB 0.398 31.677 31.700 -0.703 0.000 0.858 242 I N -0.976 119.360 120.570 -0.390 0.000 2.546 242 I HA -0.007 4.160 4.170 -0.006 0.000 0.255 242 I C -0.200 175.604 176.117 -0.523 0.000 1.163 242 I CA 1.127 62.105 61.300 -0.537 0.000 1.457 242 I CB -0.389 37.095 38.000 -0.861 0.000 1.092 242 I HN 0.086 nan 8.210 nan 0.000 0.434 243 Y N 0.585 120.724 120.300 -0.269 0.000 2.442 243 Y HA 0.736 5.282 4.550 -0.006 0.000 0.344 243 Y C -0.180 175.733 175.900 0.021 0.000 0.976 243 Y CA -2.039 55.907 58.100 -0.256 0.000 1.040 243 Y CB 1.735 39.890 38.460 -0.510 0.000 1.228 243 Y HN -0.010 nan 8.280 nan 0.000 0.451 244 S N 2.885 118.732 115.700 0.245 0.000 2.582 244 S HA 0.670 5.136 4.470 -0.006 0.000 0.287 244 S C -1.599 173.088 174.600 0.144 0.000 1.146 244 S CA -0.601 57.692 58.200 0.153 0.000 0.941 244 S CB 0.493 63.694 63.200 0.001 0.000 1.115 244 S HN 0.976 nan 8.310 nan 0.000 0.458 245 N N 2.585 121.358 118.700 0.122 0.000 3.364 245 N HA 0.354 5.090 4.740 -0.006 0.000 0.294 245 N C 0.281 175.751 175.510 -0.066 0.000 1.562 245 N CA -0.836 52.252 53.050 0.063 0.000 0.862 245 N CB 0.223 38.804 38.487 0.157 0.000 1.691 245 N HN 0.433 nan 8.380 nan 0.000 0.572 246 K N -1.038 119.242 120.400 -0.200 0.000 2.211 246 K HA -0.001 4.316 4.320 -0.006 0.000 0.204 246 K C 0.267 176.486 176.600 -0.634 0.000 1.047 246 K CA 1.568 57.562 56.287 -0.488 0.000 0.935 246 K CB -0.285 31.756 32.500 -0.765 0.000 0.728 246 K HN 0.458 nan 8.250 nan 0.000 0.452 247 F N -0.715 119.218 119.950 -0.028 0.000 2.678 247 F HA 0.302 4.826 4.527 -0.006 0.000 0.291 247 F C 1.076 176.697 175.800 -0.299 0.000 1.123 247 F CA 0.136 58.090 58.000 -0.075 0.000 1.395 247 F CB 1.002 40.020 39.000 0.029 0.000 1.121 247 F HN -0.012 nan 8.300 nan 0.000 0.592 248 G N -0.067 108.485 108.800 -0.414 0.000 2.698 248 G HA2 0.597 4.554 3.960 -0.006 0.000 0.293 248 G HA3 0.597 4.554 3.960 -0.006 0.000 0.293 248 G C -1.842 172.623 174.900 -0.725 0.000 1.437 248 G CA -0.912 43.451 45.100 -1.229 0.000 0.852 248 G HN -0.021 nan 8.290 nan 0.000 0.499 249 R N -0.097 120.115 120.500 -0.481 0.000 2.604 249 R HA 0.534 4.870 4.340 -0.006 0.000 0.281 249 R C -2.053 174.283 176.300 0.060 0.000 1.020 249 R CA -0.916 55.122 56.100 -0.103 0.000 0.899 249 R CB 1.994 32.211 30.300 -0.138 0.000 1.205 249 R HN 0.523 nan 8.270 nan 0.000 0.450 250 W N 6.641 127.867 121.300 -0.124 0.000 2.587 250 W HA 0.353 5.010 4.660 -0.005 0.000 0.324 250 W C -1.892 174.393 176.519 -0.390 0.000 1.008 250 W CA -1.023 56.241 57.345 -0.134 0.000 1.265 250 W CB 0.921 30.401 29.460 0.033 0.000 1.328 250 W HN 0.576 nan 8.180 nan 0.000 0.432 251 Y N 3.380 123.748 120.300 0.113 0.000 2.387 251 Y HA 0.459 5.005 4.550 -0.006 0.000 0.330 251 Y C 0.233 176.190 175.900 0.096 0.000 1.133 251 Y CA -0.451 57.686 58.100 0.062 0.000 1.152 251 Y CB 1.881 40.333 38.460 -0.013 0.000 1.215 251 Y HN 0.414 nan 8.280 nan 0.000 0.466 252 E N 2.902 123.218 120.200 0.193 0.000 2.335 252 E HA 0.469 4.815 4.350 -0.006 0.000 0.280 252 E C -1.811 174.822 176.600 0.056 0.000 0.918 252 E CA -0.831 55.629 56.400 0.100 0.000 0.765 252 E CB 1.802 31.507 29.700 0.008 0.000 1.218 252 E HN 0.713 nan 8.360 nan 0.000 0.425 253 M N 3.762 123.417 119.600 0.091 0.000 2.197 253 M HA 0.408 4.884 4.480 -0.006 0.000 0.301 253 M C -0.950 175.420 176.300 0.116 0.000 0.987 253 M CA -0.329 55.027 55.300 0.094 0.000 0.921 253 M CB 1.641 34.334 32.600 0.157 0.000 1.569 253 M HN 0.662 nan 8.290 nan 0.000 0.431 254 T N 1.278 115.866 114.554 0.057 0.000 2.936 254 T HA 0.613 4.959 4.350 -0.006 0.000 0.282 254 T C -2.178 172.558 174.700 0.059 0.000 1.003 254 T CA -1.599 60.557 62.100 0.094 0.000 1.005 254 T CB 1.084 69.970 68.868 0.029 0.000 1.097 254 T HN 0.536 nan 8.240 nan 0.000 0.532 255 P HA -0.034 nan 4.420 nan 0.000 0.225 255 P C 0.628 177.927 177.300 -0.003 0.000 1.148 255 P CA 0.940 64.059 63.100 0.031 0.000 0.779 255 P CB 0.045 31.779 31.700 0.057 0.000 0.780 256 E N -0.007 120.196 120.200 0.004 0.000 2.482 256 E HA -0.045 4.301 4.350 -0.006 0.000 0.196 256 E C 1.524 178.106 176.600 -0.030 0.000 1.047 256 E CA 0.797 57.190 56.400 -0.011 0.000 0.869 256 E CB -0.225 29.471 29.700 -0.007 0.000 0.836 256 E HN 0.363 nan 8.360 nan 0.000 0.520 257 K N -0.424 119.949 120.400 -0.045 0.000 2.440 257 K HA 0.166 4.482 4.320 -0.006 0.000 0.207 257 K C 0.058 176.588 176.600 -0.117 0.000 1.112 257 K CA -0.084 56.165 56.287 -0.063 0.000 1.036 257 K CB 0.754 33.226 32.500 -0.047 0.000 0.935 257 K HN -0.078 nan 8.250 nan 0.000 0.564 258 N N 0.725 119.329 118.700 -0.161 0.000 2.425 258 N HA 0.119 4.855 4.740 -0.006 0.000 0.289 258 N C -2.532 172.849 175.510 -0.215 0.000 1.074 258 N CA -1.551 51.330 53.050 -0.282 0.000 0.905 258 N CB 2.089 40.213 38.487 -0.604 0.000 1.586 258 N HN -0.262 nan 8.380 nan 0.000 0.490 259 P HA -0.164 nan 4.420 nan 0.000 0.218 259 P C 0.798 178.045 177.300 -0.089 0.000 1.148 259 P CA 1.358 64.397 63.100 -0.102 0.000 0.822 259 P CB 0.652 32.305 31.700 -0.078 0.000 0.784 260 Q N -0.942 118.779 119.800 -0.131 0.000 2.079 260 Q HA -0.089 4.248 4.340 -0.006 0.000 0.200 260 Q C 2.242 178.236 176.000 -0.009 0.000 0.974 260 Q CA 0.903 56.680 55.803 -0.043 0.000 0.840 260 Q CB -0.517 28.238 28.738 0.028 0.000 0.898 260 Q HN 0.162 nan 8.270 nan 0.000 0.430 261 L N 1.128 122.308 121.223 -0.072 0.000 2.093 261 L HA -0.157 4.180 4.340 -0.006 0.000 0.208 261 L C 2.221 179.106 176.870 0.026 0.000 1.085 261 L CA 1.714 56.565 54.840 0.018 0.000 0.755 261 L CB -0.617 41.436 42.059 -0.011 0.000 0.904 261 L HN 0.111 nan 8.230 nan 0.000 0.435 262 K N -0.479 119.914 120.400 -0.011 0.000 2.057 262 K HA -0.178 4.139 4.320 -0.006 0.000 0.207 262 K C 1.659 178.268 176.600 0.014 0.000 1.049 262 K CA 1.512 57.801 56.287 0.004 0.000 0.931 262 K CB -0.004 32.487 32.500 -0.015 0.000 0.714 262 K HN 0.286 nan 8.250 nan 0.000 0.440 263 D N 0.705 121.109 120.400 0.007 0.000 2.144 263 D HA -0.160 4.477 4.640 -0.006 0.000 0.199 263 D C 1.780 178.097 176.300 0.029 0.000 0.984 263 D CA 1.114 55.121 54.000 0.012 0.000 0.834 263 D CB 0.060 40.862 40.800 0.004 0.000 0.955 263 D HN 0.303 nan 8.370 nan 0.000 0.465 264 L N -0.015 121.237 121.223 0.049 0.000 2.529 264 L HA 0.009 4.346 4.340 -0.006 0.000 0.223 264 L C 0.246 177.167 176.870 0.084 0.000 1.113 264 L CA -0.071 54.815 54.840 0.077 0.000 0.861 264 L CB -0.005 42.117 42.059 0.105 0.000 1.012 264 L HN -0.099 nan 8.230 nan 0.000 0.461 265 D N 0.796 121.236 120.400 0.065 0.000 2.705 265 D HA -0.165 4.472 4.640 -0.006 0.000 0.240 265 D C -0.911 175.419 176.300 0.049 0.000 1.137 265 D CA 0.315 54.351 54.000 0.061 0.000 0.677 265 D CB -0.779 40.055 40.800 0.056 0.000 1.049 265 D HN -0.036 nan 8.370 nan 0.000 0.427 266 V N 1.590 121.545 119.914 0.068 0.000 2.789 266 V HA 0.732 4.848 4.120 -0.006 0.000 0.311 266 V C 0.288 176.465 176.094 0.139 0.000 1.073 266 V CA -0.912 61.409 62.300 0.035 0.000 0.921 266 V CB 1.860 33.736 31.823 0.087 0.000 1.009 266 V HN 0.223 nan 8.190 nan 0.000 0.426 267 F N 3.922 123.939 119.950 0.110 0.000 2.541 267 F HA 0.935 5.458 4.527 -0.006 0.000 0.331 267 F C -0.413 175.441 175.800 0.090 0.000 1.057 267 F CA -1.192 56.865 58.000 0.095 0.000 0.975 267 F CB 1.618 40.658 39.000 0.066 0.000 1.246 267 F HN 0.455 nan 8.300 nan 0.000 0.484 268 I N 0.321 121.169 120.570 0.463 0.000 2.545 268 I HA 0.715 4.881 4.170 -0.006 0.000 0.292 268 I C -1.208 174.896 176.117 -0.023 0.000 1.040 268 I CA -0.699 60.652 61.300 0.084 0.000 1.068 268 I CB 2.119 40.190 38.000 0.119 0.000 1.251 268 I HN 0.595 nan 8.210 nan 0.000 0.424 269 S N 3.228 118.710 115.700 -0.364 0.000 2.566 269 S HA 0.680 5.146 4.470 -0.006 0.000 0.298 269 S C -0.561 173.676 174.600 -0.605 0.000 1.083 269 S CA -0.727 57.286 58.200 -0.311 0.000 0.978 269 S CB 1.875 64.984 63.200 -0.151 0.000 1.073 269 S HN 0.742 nan 8.310 nan 0.000 0.491 270 S N 1.614 117.074 115.700 -0.400 0.000 2.736 270 S HA 0.596 5.063 4.470 -0.006 0.000 0.285 270 S C -1.145 173.219 174.600 -0.392 0.000 1.163 270 S CA -0.586 57.449 58.200 -0.275 0.000 1.025 270 S CB 0.697 63.903 63.200 0.010 0.000 1.030 270 S HN 0.867 nan 8.310 nan 0.000 0.486 271 V N 2.896 122.368 119.914 -0.737 0.000 2.656 271 V HA 0.749 4.865 4.120 -0.006 0.000 0.307 271 V C -1.559 174.245 176.094 -0.485 0.000 1.051 271 V CA -0.653 61.237 62.300 -0.682 0.000 0.893 271 V CB 2.057 33.255 31.823 -1.041 0.000 0.999 271 V HN 0.779 nan 8.190 nan 0.000 0.426 272 D N 6.354 126.612 120.400 -0.237 0.000 2.192 272 D HA 0.685 5.321 4.640 -0.006 0.000 0.246 272 D C -0.409 175.764 176.300 -0.211 0.000 1.042 272 D CA 0.012 53.919 54.000 -0.155 0.000 0.847 272 D CB 1.904 42.663 40.800 -0.068 0.000 1.186 272 D HN 0.676 nan 8.370 nan 0.000 0.461 273 M N 1.087 120.620 119.600 -0.112 0.000 2.378 273 M HA 0.277 4.753 4.480 -0.006 0.000 0.289 273 M C -0.271 176.025 176.300 -0.007 0.000 1.136 273 M CA -0.783 54.456 55.300 -0.100 0.000 0.917 273 M CB 2.981 35.597 32.600 0.028 0.000 1.669 273 M HN -0.100 nan 8.290 nan 0.000 0.461 274 K N 1.241 121.652 120.400 0.019 0.000 2.202 274 K HA 0.201 4.518 4.320 -0.006 0.000 0.264 274 K C -0.115 176.543 176.600 0.097 0.000 1.010 274 K CA -0.492 55.834 56.287 0.065 0.000 0.940 274 K CB 0.837 33.396 32.500 0.099 0.000 0.983 274 K HN 0.604 nan 8.250 nan 0.000 0.475 275 E N 0.315 120.565 120.200 0.084 0.000 2.502 275 E HA -0.095 4.251 4.350 -0.006 0.000 0.261 275 E C 0.616 177.270 176.600 0.090 0.000 0.974 275 E CA 1.000 57.448 56.400 0.079 0.000 0.936 275 E CB 0.107 29.846 29.700 0.065 0.000 0.926 275 E HN 0.754 nan 8.360 nan 0.000 0.459 276 G N 2.385 111.227 108.800 0.071 0.000 2.199 276 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.254 276 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.254 276 G C 0.251 175.167 174.900 0.027 0.000 0.982 276 G CA 0.118 45.246 45.100 0.047 0.000 0.632 276 G HN 0.886 nan 8.290 nan 0.000 0.529 277 A N -0.243 122.624 122.820 0.078 0.000 2.371 277 A HA 0.768 5.084 4.320 -0.006 0.000 0.257 277 A C -0.095 177.562 177.584 0.123 0.000 1.089 277 A CA 0.372 52.459 52.037 0.084 0.000 0.794 277 A CB 1.071 20.181 19.000 0.184 0.000 1.029 277 A HN 1.603 nan 8.150 nan 0.000 0.488 278 L N 2.682 123.986 121.223 0.135 0.000 2.349 278 L HA 0.608 4.945 4.340 -0.006 0.000 0.278 278 L C -0.905 176.154 176.870 0.315 0.000 0.996 278 L CA -0.690 54.257 54.840 0.178 0.000 0.825 278 L CB 1.647 43.755 42.059 0.083 0.000 1.243 278 L HN 0.626 nan 8.230 nan 0.000 0.412 279 L N 6.087 127.542 121.223 0.387 0.000 2.283 279 L HA 0.430 4.766 4.340 -0.006 0.000 0.287 279 L C -0.592 176.458 176.870 0.301 0.000 1.073 279 L CA 0.106 55.192 54.840 0.411 0.000 0.822 279 L CB 0.229 42.612 42.059 0.540 0.000 1.186 279 L HN 0.641 nan 8.230 nan 0.000 0.436 280 L N 6.818 128.190 121.223 0.248 0.000 2.506 280 L HA 0.125 4.462 4.340 -0.006 0.000 0.281 280 L C -1.734 175.332 176.870 0.327 0.000 1.228 280 L CA -1.467 53.524 54.840 0.252 0.000 0.850 280 L CB -0.309 41.879 42.059 0.216 0.000 1.110 280 L HN 0.530 nan 8.230 nan 0.000 0.496 281 P HA -0.032 nan 4.420 nan 0.000 0.261 281 P C -0.982 176.354 177.300 0.060 0.000 1.173 281 P CA 0.779 63.933 63.100 0.090 0.000 0.760 281 P CB 0.283 32.018 31.700 0.058 0.000 0.783 282 H N 1.114 120.082 119.070 -0.171 0.000 2.917 282 H HA 0.481 5.034 4.556 -0.006 0.000 0.299 282 H C -1.581 173.661 175.328 -0.143 0.000 1.418 282 H CA -0.846 54.960 56.048 -0.405 0.000 1.138 282 H CB 0.769 29.821 29.762 -1.182 0.000 1.830 282 H HN 0.482 nan 8.280 nan 0.000 0.514 283 Y N -0.946 119.234 120.300 -0.199 0.000 2.571 283 Y HA 0.679 5.225 4.550 -0.006 0.000 0.341 283 Y C -1.462 174.442 175.900 0.007 0.000 1.076 283 Y CA -0.985 57.046 58.100 -0.114 0.000 1.029 283 Y CB 1.783 40.208 38.460 -0.059 0.000 1.308 283 Y HN 0.590 nan 8.280 nan 0.000 0.461 284 S N 1.659 117.527 115.700 0.280 0.000 2.457 284 S HA 0.194 4.661 4.470 -0.006 0.000 0.289 284 S C 0.909 175.722 174.600 0.356 0.000 1.163 284 S CA -0.132 58.205 58.200 0.228 0.000 1.078 284 S CB 1.319 64.680 63.200 0.268 0.000 0.987 284 S HN 0.883 nan 8.310 nan 0.000 0.482 285 S N 3.953 119.819 115.700 0.276 0.000 2.359 285 S HA -0.185 4.282 4.470 -0.006 0.000 0.224 285 S C 1.296 176.020 174.600 0.207 0.000 1.035 285 S CA 1.322 59.718 58.200 0.327 0.000 1.018 285 S CB -0.303 63.026 63.200 0.215 0.000 0.876 285 S HN 0.845 nan 8.310 nan 0.000 0.448 286 K N -0.039 120.457 120.400 0.161 0.000 2.521 286 K HA 0.585 4.901 4.320 -0.006 0.000 0.213 286 K C 0.294 176.946 176.600 0.087 0.000 1.223 286 K CA 0.161 56.514 56.287 0.110 0.000 1.013 286 K CB 0.537 33.093 32.500 0.092 0.000 1.017 286 K HN 0.328 nan 8.250 nan 0.000 0.591 287 A N 2.036 124.933 122.820 0.128 0.000 2.327 287 A HA 0.547 4.864 4.320 -0.006 0.000 0.283 287 A C -0.302 177.281 177.584 -0.003 0.000 1.127 287 A CA -0.687 51.391 52.037 0.069 0.000 0.810 287 A CB 0.095 19.219 19.000 0.207 0.000 1.066 287 A HN 0.329 nan 8.150 nan 0.000 0.492 288 I N 2.700 123.200 120.570 -0.118 0.000 2.315 288 I HA 0.269 4.435 4.170 -0.006 0.000 0.291 288 I C -0.579 175.417 176.117 -0.202 0.000 1.006 288 I CA -0.462 60.736 61.300 -0.171 0.000 1.265 288 I CB 1.484 39.347 38.000 -0.228 0.000 1.387 288 I HN 0.270 nan 8.210 nan 0.000 0.475 289 V N 7.823 127.665 119.914 -0.119 0.000 2.398 289 V HA 0.411 4.527 4.120 -0.006 0.000 0.286 289 V C 0.098 176.163 176.094 -0.048 0.000 1.026 289 V CA -0.467 61.798 62.300 -0.059 0.000 0.868 289 V CB 1.703 33.599 31.823 0.122 0.000 0.982 289 V HN 0.474 nan 8.190 nan 0.000 0.443 290 I N 6.489 127.046 120.570 -0.022 0.000 2.359 290 I HA 0.440 4.606 4.170 -0.006 0.000 0.284 290 I C 0.123 176.362 176.117 0.203 0.000 1.018 290 I CA -0.231 61.101 61.300 0.053 0.000 1.173 290 I CB 1.124 39.143 38.000 0.032 0.000 1.326 290 I HN 0.650 nan 8.210 nan 0.000 0.462 291 M N 5.988 125.722 119.600 0.224 0.000 2.537 291 M HA 0.840 5.317 4.480 -0.006 0.000 0.324 291 M C -1.311 175.171 176.300 0.303 0.000 1.187 291 M CA -0.719 54.721 55.300 0.233 0.000 0.993 291 M CB 2.252 34.905 32.600 0.088 0.000 1.666 291 M HN 0.170 nan 8.290 nan 0.000 0.461 292 V N 3.492 123.608 119.914 0.337 0.000 2.623 292 V HA 0.416 4.533 4.120 -0.006 0.000 0.304 292 V C -0.229 176.071 176.094 0.342 0.000 1.054 292 V CA -0.806 61.707 62.300 0.355 0.000 0.882 292 V CB 1.860 33.913 31.823 0.383 0.000 1.002 292 V HN 0.755 nan 8.190 nan 0.000 0.424 293 I N 3.452 124.205 120.570 0.304 0.000 2.471 293 I HA 0.150 4.316 4.170 -0.006 0.000 0.286 293 I C 1.342 177.604 176.117 0.240 0.000 1.079 293 I CA 0.651 62.121 61.300 0.283 0.000 1.398 293 I CB 0.163 38.307 38.000 0.241 0.000 1.403 293 I HN 0.861 nan 8.210 nan 0.000 0.530 294 N N 5.203 124.036 118.700 0.222 0.000 2.182 294 N HA -0.008 4.728 4.740 -0.006 0.000 0.186 294 N C 0.009 175.595 175.510 0.126 0.000 1.036 294 N CA 0.390 53.530 53.050 0.151 0.000 0.850 294 N CB 0.680 39.240 38.487 0.121 0.000 1.010 294 N HN 0.790 nan 8.380 nan 0.000 0.432 295 E N -1.227 119.050 120.200 0.128 0.000 2.372 295 E HA 0.518 4.864 4.350 -0.006 0.000 0.279 295 E C -0.583 176.086 176.600 0.115 0.000 0.946 295 E CA -0.826 55.638 56.400 0.106 0.000 0.769 295 E CB 2.355 32.101 29.700 0.077 0.000 1.230 295 E HN 0.280 nan 8.360 nan 0.000 0.442 296 G N 1.371 110.233 108.800 0.104 0.000 2.566 296 G HA2 -0.077 3.880 3.960 -0.006 0.000 0.599 296 G HA3 -0.077 3.880 3.960 -0.006 0.000 0.599 296 G C -1.149 173.816 174.900 0.109 0.000 1.292 296 G CA -0.429 44.732 45.100 0.101 0.000 0.922 296 G HN 0.666 nan 8.290 nan 0.000 0.514 297 E N -0.860 119.398 120.200 0.096 0.000 2.369 297 E HA 0.741 5.088 4.350 -0.006 0.000 0.270 297 E C -0.041 176.604 176.600 0.074 0.000 0.909 297 E CA -0.385 56.067 56.400 0.086 0.000 0.775 297 E CB 2.168 31.911 29.700 0.071 0.000 1.270 297 E HN 1.620 nan 8.360 nan 0.000 0.445 298 A N 1.784 124.632 122.820 0.048 0.000 2.608 298 A HA 0.528 4.845 4.320 -0.006 0.000 0.292 298 A C -1.606 175.961 177.584 -0.028 0.000 1.066 298 A CA -0.824 51.227 52.037 0.024 0.000 0.676 298 A CB 1.464 20.484 19.000 0.034 0.000 1.277 298 A HN 0.429 nan 8.150 nan 0.000 0.413 299 K N 0.836 121.215 120.400 -0.034 0.000 2.235 299 K HA 0.649 4.966 4.320 -0.006 0.000 0.266 299 K C -1.127 175.410 176.600 -0.105 0.000 0.980 299 K CA -0.226 56.020 56.287 -0.069 0.000 0.849 299 K CB 2.241 34.721 32.500 -0.034 0.000 1.098 299 K HN 0.609 nan 8.250 nan 0.000 0.445 300 I N 1.665 122.122 120.570 -0.188 0.000 2.530 300 I HA 0.239 4.406 4.170 -0.006 0.000 0.297 300 I C -1.007 175.005 176.117 -0.175 0.000 1.011 300 I CA -0.525 60.615 61.300 -0.266 0.000 1.107 300 I CB 1.465 39.102 38.000 -0.605 0.000 1.285 300 I HN 0.611 nan 8.210 nan 0.000 0.436 301 E N 7.191 127.323 120.200 -0.112 0.000 2.216 301 E HA 0.336 4.682 4.350 -0.006 0.000 0.260 301 E C -1.534 175.079 176.600 0.022 0.000 0.880 301 E CA -0.729 55.663 56.400 -0.013 0.000 0.765 301 E CB 2.631 32.331 29.700 -0.000 0.000 1.174 301 E HN 0.354 nan 8.360 nan 0.000 0.417 302 L N 3.378 124.690 121.223 0.147 0.000 2.317 302 L HA 0.446 4.783 4.340 -0.006 0.000 0.281 302 L C -1.264 175.751 176.870 0.241 0.000 1.024 302 L CA -0.761 54.207 54.840 0.213 0.000 0.810 302 L CB 1.740 44.027 42.059 0.381 0.000 1.240 302 L HN 0.262 nan 8.230 nan 0.000 0.427 303 V N 5.222 125.229 119.914 0.155 0.000 2.384 303 V HA 0.831 4.948 4.120 -0.006 0.000 0.287 303 V C 0.586 176.693 176.094 0.023 0.000 1.020 303 V CA -0.008 62.344 62.300 0.087 0.000 0.850 303 V CB 0.713 32.536 31.823 -0.001 0.000 0.987 303 V HN 0.961 nan 8.190 nan 0.000 0.436 304 G N 3.964 112.814 108.800 0.084 0.000 3.016 304 G HA2 0.822 4.779 3.960 -0.006 0.000 0.270 304 G HA3 0.822 4.779 3.960 -0.006 0.000 0.270 304 G C -1.331 173.499 174.900 -0.117 0.000 1.352 304 G CA -0.808 44.241 45.100 -0.085 0.000 1.060 304 G HN 0.546 nan 8.290 nan 0.000 0.538 305 L N 0.883 122.040 121.223 -0.111 0.000 2.406 305 L HA 0.391 4.727 4.340 -0.006 0.000 0.270 305 L C 0.029 176.905 176.870 0.010 0.000 0.982 305 L CA -0.657 54.139 54.840 -0.074 0.000 0.843 305 L CB 2.162 44.146 42.059 -0.125 0.000 1.225 305 L HN 0.487 nan 8.230 nan 0.000 0.412 306 S N 1.896 117.605 115.700 0.015 0.000 2.400 306 S HA 0.231 4.697 4.470 -0.006 0.000 0.295 306 S C -0.439 174.172 174.600 0.018 0.000 1.113 306 S CA -0.424 57.799 58.200 0.038 0.000 1.064 306 S CB 0.389 63.601 63.200 0.019 0.000 0.990 306 S HN 0.650 nan 8.310 nan 0.000 0.502 316 E N 1.302 121.498 120.200 -0.006 0.000 3.012 316 E HA 0.164 4.511 4.350 -0.006 0.000 0.228 316 E C -0.967 175.627 176.600 -0.009 0.000 1.184 316 E CA -0.066 56.331 56.400 -0.005 0.000 1.407 316 E CB 0.561 30.259 29.700 -0.005 0.000 1.438 316 E HN 0.345 nan 8.360 nan 0.000 0.435 317 S N 3.646 119.340 115.700 -0.009 0.000 2.752 317 S HA -0.005 4.461 4.470 -0.006 0.000 0.329 317 S C 0.501 175.093 174.600 -0.014 0.000 1.204 317 S CA -0.634 57.559 58.200 -0.013 0.000 1.252 317 S CB -0.440 62.753 63.200 -0.011 0.000 1.053 317 S HN 0.453 nan 8.310 nan 0.000 0.533 318 L N 3.366 124.577 121.223 -0.020 0.000 2.399 318 L HA 0.712 5.048 4.340 -0.006 0.000 0.266 318 L C -0.058 176.796 176.870 -0.027 0.000 1.114 318 L CA -0.284 54.542 54.840 -0.024 0.000 0.804 318 L CB 0.114 42.152 42.059 -0.034 0.000 1.146 318 L HN 0.554 nan 8.230 nan 0.000 0.451 319 E N 1.193 121.376 120.200 -0.028 0.000 2.256 319 E HA 0.358 4.704 4.350 -0.006 0.000 0.268 319 E C -1.021 175.552 176.600 -0.044 0.000 0.877 319 E CA -0.981 55.400 56.400 -0.032 0.000 0.757 319 E CB 3.134 32.819 29.700 -0.026 0.000 1.183 319 E HN 0.526 nan 8.360 nan 0.000 0.418 320 V N 2.871 122.755 119.914 -0.049 0.000 2.493 320 V HA -0.038 4.078 4.120 -0.006 0.000 0.292 320 V C -0.562 175.483 176.094 -0.081 0.000 1.016 320 V CA 0.682 62.944 62.300 -0.062 0.000 1.097 320 V CB 0.852 32.645 31.823 -0.049 0.000 0.947 320 V HN 0.650 nan 8.190 nan 0.000 0.479 321 Q N 6.344 126.082 119.800 -0.104 0.000 2.307 321 Q HA 0.497 4.833 4.340 -0.006 0.000 0.262 321 Q C -0.557 175.262 176.000 -0.302 0.000 0.961 321 Q CA -0.303 55.369 55.803 -0.218 0.000 0.882 321 Q CB 1.356 29.959 28.738 -0.226 0.000 1.264 321 Q HN 0.809 nan 8.270 nan 0.000 0.446 322 R N 3.282 123.585 120.500 -0.329 0.000 2.255 322 R HA 0.364 4.700 4.340 -0.006 0.000 0.326 322 R C -1.040 175.087 176.300 -0.290 0.000 0.986 322 R CA -0.438 55.535 56.100 -0.211 0.000 0.847 322 R CB 0.926 31.168 30.300 -0.097 0.000 1.111 322 R HN 0.546 nan 8.270 nan 0.000 0.452 323 Y N 2.692 123.079 120.300 0.145 0.000 2.356 323 Y HA 0.388 4.934 4.550 -0.006 0.000 0.334 323 Y C 0.353 176.374 175.900 0.201 0.000 0.958 323 Y CA -0.804 57.428 58.100 0.221 0.000 1.196 323 Y CB 1.067 39.745 38.460 0.365 0.000 1.137 323 Y HN 0.228 nan 8.280 nan 0.000 0.485 324 R N 2.154 122.812 120.500 0.263 0.000 2.832 324 R HA 0.958 5.295 4.340 -0.006 0.000 0.271 324 R C -1.007 175.358 176.300 0.108 0.000 0.996 324 R CA -1.282 54.902 56.100 0.140 0.000 0.977 324 R CB 2.220 32.556 30.300 0.059 0.000 1.168 324 R HN 0.703 nan 8.270 nan 0.000 0.482 325 A N 0.907 123.701 122.820 -0.042 0.000 2.599 325 A HA 0.379 4.696 4.320 -0.006 0.000 0.294 325 A C -1.474 175.933 177.584 -0.296 0.000 1.055 325 A CA -0.757 51.127 52.037 -0.256 0.000 0.683 325 A CB 1.602 20.341 19.000 -0.435 0.000 1.278 325 A HN 0.655 nan 8.150 nan 0.000 0.412 326 E N 1.482 121.484 120.200 -0.331 0.000 2.092 326 E HA 0.484 4.830 4.350 -0.006 0.000 0.271 326 E C -0.968 175.535 176.600 -0.162 0.000 0.919 326 E CA -0.330 55.970 56.400 -0.167 0.000 0.760 326 E CB 1.203 30.868 29.700 -0.058 0.000 1.106 326 E HN 0.536 nan 8.360 nan 0.000 0.408 327 L N 2.228 123.403 121.223 -0.079 0.000 2.357 327 L HA 0.460 4.796 4.340 -0.006 0.000 0.273 327 L C 0.451 177.402 176.870 0.136 0.000 1.080 327 L CA -0.430 54.457 54.840 0.078 0.000 0.803 327 L CB 1.108 43.201 42.059 0.057 0.000 1.174 327 L HN 0.503 nan 8.230 nan 0.000 0.443 328 S N -0.385 115.446 115.700 0.217 0.000 2.651 328 S HA 0.320 4.786 4.470 -0.006 0.000 0.279 328 S C -0.799 173.925 174.600 0.207 0.000 1.148 328 S CA -1.054 57.257 58.200 0.184 0.000 0.837 328 S CB 1.611 64.914 63.200 0.172 0.000 1.138 328 S HN 0.660 nan 8.310 nan 0.000 0.478 329 E N 0.384 120.686 120.200 0.170 0.000 2.653 329 E HA -0.074 4.272 4.350 -0.006 0.000 0.264 329 E C -0.319 176.397 176.600 0.193 0.000 0.949 329 E CA 1.227 57.727 56.400 0.167 0.000 0.953 329 E CB -0.102 29.674 29.700 0.126 0.000 0.925 329 E HN 0.615 nan 8.360 nan 0.000 0.475 330 D N 1.545 122.068 120.400 0.206 0.000 2.705 330 D HA -0.182 4.454 4.640 -0.006 0.000 0.187 330 D C -0.596 175.923 176.300 0.365 0.000 1.015 330 D CA 1.438 55.577 54.000 0.231 0.000 1.030 330 D CB -0.857 40.031 40.800 0.146 0.000 1.100 330 D HN 0.518 nan 8.370 nan 0.000 0.439 331 D N 0.199 120.817 120.400 0.363 0.000 2.382 331 D HA 0.316 4.952 4.640 -0.006 0.000 0.240 331 D C 0.469 177.029 176.300 0.433 0.000 1.146 331 D CA 0.103 54.357 54.000 0.423 0.000 0.897 331 D CB 1.158 42.260 40.800 0.503 0.000 1.197 331 D HN -0.112 nan 8.370 nan 0.000 0.432 332 V N 2.141 122.307 119.914 0.421 0.000 2.628 332 V HA 0.523 4.639 4.120 -0.006 0.000 0.306 332 V C -0.712 175.698 176.094 0.526 0.000 1.045 332 V CA -0.827 61.711 62.300 0.396 0.000 0.905 332 V CB 1.674 33.624 31.823 0.212 0.000 0.997 332 V HN 0.387 nan 8.190 nan 0.000 0.436 333 F N 3.544 123.690 119.950 0.327 0.000 2.581 333 F HA 0.739 5.262 4.527 -0.006 0.000 0.311 333 F C -0.758 175.175 175.800 0.221 0.000 1.113 333 F CA -0.582 57.623 58.000 0.343 0.000 0.935 333 F CB 1.949 41.102 39.000 0.255 0.000 1.232 333 F HN 0.254 nan 8.300 nan 0.000 0.445 334 V N 6.931 126.784 119.914 -0.100 0.000 2.435 334 V HA 0.440 4.556 4.120 -0.006 0.000 0.290 334 V C -0.163 175.851 176.094 -0.133 0.000 1.030 334 V CA -0.599 61.665 62.300 -0.060 0.000 0.881 334 V CB 1.638 33.426 31.823 -0.058 0.000 0.983 334 V HN 0.561 nan 8.190 nan 0.000 0.445 335 I N 7.051 127.591 120.570 -0.050 0.000 2.371 335 I HA 0.347 4.513 4.170 -0.006 0.000 0.282 335 I C -2.422 173.517 176.117 -0.296 0.000 1.031 335 I CA -1.893 59.342 61.300 -0.109 0.000 1.180 335 I CB 1.725 39.767 38.000 0.071 0.000 1.336 335 I HN 0.418 nan 8.210 nan 0.000 0.467 336 P HA 0.025 nan 4.420 nan 0.000 0.268 336 P C -0.168 176.882 177.300 -0.417 0.000 1.208 336 P CA -0.206 62.462 63.100 -0.719 0.000 0.777 336 P CB 0.595 31.387 31.700 -1.513 0.000 0.875 337 A N 2.954 125.647 122.820 -0.212 0.000 2.540 337 A HA 0.343 4.659 4.320 -0.006 0.000 0.239 337 A C 1.370 179.009 177.584 0.091 0.000 1.061 337 A CA 0.734 52.760 52.037 -0.018 0.000 0.758 337 A CB -1.400 17.603 19.000 0.005 0.000 0.991 337 A HN 0.792 nan 8.150 nan 0.000 0.502 338 A N 0.972 123.881 122.820 0.148 0.000 3.601 338 A HA -0.188 4.128 4.320 -0.006 0.000 0.266 338 A C 0.169 177.761 177.584 0.013 0.000 1.077 338 A CA 1.399 53.450 52.037 0.024 0.000 1.228 338 A CB -2.665 16.305 19.000 -0.050 0.000 1.099 338 A HN 1.281 nan 8.150 nan 0.000 0.916 339 Y N 0.344 120.574 120.300 -0.116 0.000 2.359 339 Y HA 0.459 5.006 4.550 -0.006 0.000 0.334 339 Y C -1.963 173.894 175.900 -0.073 0.000 1.058 339 Y CA -1.939 56.088 58.100 -0.121 0.000 1.244 339 Y CB 0.087 38.453 38.460 -0.158 0.000 1.187 339 Y HN 0.160 nan 8.280 nan 0.000 0.510 340 P HA 0.193 nan 4.420 nan 0.000 0.271 340 P C -0.919 176.358 177.300 -0.038 0.000 1.218 340 P CA 0.007 63.116 63.100 0.014 0.000 0.780 340 P CB 1.151 32.856 31.700 0.009 0.000 0.901 341 V N 1.318 121.123 119.914 -0.183 0.000 3.147 341 V HA 0.819 4.936 4.120 -0.006 0.000 0.299 341 V C -1.777 174.201 176.094 -0.194 0.000 1.302 341 V CA -0.690 61.508 62.300 -0.169 0.000 1.015 341 V CB 2.105 33.831 31.823 -0.163 0.000 1.086 341 V HN 0.679 nan 8.190 nan 0.000 0.437 342 A N 5.428 128.213 122.820 -0.059 0.000 2.549 342 A HA 0.934 5.250 4.320 -0.006 0.000 0.297 342 A C -1.551 176.054 177.584 0.035 0.000 1.061 342 A CA -0.531 51.534 52.037 0.047 0.000 0.690 342 A CB 1.731 20.761 19.000 0.050 0.000 1.287 342 A HN 0.857 nan 8.150 nan 0.000 0.402 343 I N 1.768 122.408 120.570 0.117 0.000 2.499 343 I HA 0.305 4.471 4.170 -0.006 0.000 0.288 343 I C -0.739 175.454 176.117 0.126 0.000 1.048 343 I CA -0.686 60.658 61.300 0.075 0.000 1.062 343 I CB 2.295 40.345 38.000 0.084 0.000 1.238 343 I HN 0.668 nan 8.210 nan 0.000 0.426 344 N N 5.143 123.884 118.700 0.068 0.000 2.469 344 N HA 0.535 5.271 4.740 -0.006 0.000 0.253 344 N C -0.575 174.981 175.510 0.077 0.000 0.970 344 N CA -0.301 52.795 53.050 0.077 0.000 0.940 344 N CB 1.592 40.104 38.487 0.041 0.000 1.128 344 N HN 0.702 nan 8.380 nan 0.000 0.503 345 A N 2.511 125.397 122.820 0.109 0.000 2.409 345 A HA 0.297 4.613 4.320 -0.006 0.000 0.267 345 A C 1.091 178.720 177.584 0.075 0.000 1.127 345 A CA -0.091 52.008 52.037 0.104 0.000 0.795 345 A CB -0.193 18.883 19.000 0.126 0.000 1.061 345 A HN 0.796 nan 8.150 nan 0.000 0.502 346 T N -0.881 113.711 114.554 0.064 0.000 3.069 346 T HA 0.392 4.739 4.350 -0.006 0.000 0.252 346 T C 0.490 175.223 174.700 0.055 0.000 1.053 346 T CA 0.446 62.577 62.100 0.051 0.000 0.964 346 T CB -0.654 68.238 68.868 0.040 0.000 1.005 346 T HN 1.473 nan 8.240 nan 0.000 0.532 347 S N 0.208 115.947 115.700 0.064 0.000 2.611 347 S HA 0.468 4.934 4.470 -0.006 0.000 0.268 347 S C -1.559 173.081 174.600 0.068 0.000 1.156 347 S CA -1.118 57.119 58.200 0.061 0.000 0.817 347 S CB 0.633 63.869 63.200 0.060 0.000 1.122 347 S HN 0.052 nan 8.310 nan 0.000 0.466 348 N N 0.493 119.228 118.700 0.059 0.000 2.412 348 N HA 0.442 5.179 4.740 -0.006 0.000 0.254 348 N C -0.654 174.897 175.510 0.067 0.000 1.232 348 N CA 0.123 53.206 53.050 0.055 0.000 0.880 348 N CB 0.384 38.896 38.487 0.041 0.000 1.076 348 N HN 0.712 nan 8.380 nan 0.000 0.458 349 L N 1.900 123.166 121.223 0.071 0.000 2.409 349 L HA 0.569 4.906 4.340 -0.006 0.000 0.262 349 L C -1.148 175.770 176.870 0.080 0.000 0.992 349 L CA -0.693 54.210 54.840 0.104 0.000 0.817 349 L CB 2.175 44.330 42.059 0.160 0.000 1.350 349 L HN 0.586 nan 8.230 nan 0.000 0.411 350 N N 2.516 121.280 118.700 0.106 0.000 2.397 350 N HA 0.689 5.425 4.740 -0.006 0.000 0.291 350 N C -1.711 173.890 175.510 0.152 0.000 1.065 350 N CA -0.477 52.595 53.050 0.037 0.000 0.884 350 N CB 1.312 39.810 38.487 0.018 0.000 1.551 350 N HN 0.526 nan 8.380 nan 0.000 0.487 351 F N 1.475 121.449 119.950 0.041 0.000 2.603 351 F HA 0.753 5.276 4.527 -0.006 0.000 0.317 351 F C -1.541 174.297 175.800 0.064 0.000 1.066 351 F CA -1.218 56.823 58.000 0.068 0.000 0.941 351 F CB 1.128 40.162 39.000 0.056 0.000 1.291 351 F HN 0.293 nan 8.300 nan 0.000 0.472 352 F N 1.535 121.594 119.950 0.181 0.000 2.556 352 F HA 0.883 5.407 4.527 -0.006 0.000 0.327 352 F C -0.996 174.850 175.800 0.076 0.000 1.059 352 F CA -0.875 57.119 58.000 -0.010 0.000 0.953 352 F CB 1.962 40.901 39.000 -0.102 0.000 1.227 352 F HN 0.963 nan 8.300 nan 0.000 0.478 353 A N 3.759 126.162 122.820 -0.695 0.000 2.520 353 A HA 0.686 5.003 4.320 -0.006 0.000 0.298 353 A C -2.097 175.167 177.584 -0.533 0.000 1.051 353 A CA -0.478 51.377 52.037 -0.304 0.000 0.690 353 A CB 0.632 19.667 19.000 0.058 0.000 1.281 353 A HN 0.621 nan 8.150 nan 0.000 0.402 354 F N 1.115 121.023 119.950 -0.071 0.000 2.427 354 F HA 0.568 5.091 4.527 -0.006 0.000 0.346 354 F C 1.093 176.648 175.800 -0.407 0.000 1.120 354 F CA -0.155 57.758 58.000 -0.144 0.000 1.033 354 F CB 2.400 41.383 39.000 -0.028 0.000 1.126 354 F HN 0.686 nan 8.300 nan 0.000 0.462 355 G N 4.665 113.034 108.800 -0.718 0.000 2.415 355 G HA2 0.583 4.540 3.960 -0.006 0.000 0.317 355 G HA3 0.583 4.540 3.960 -0.006 0.000 0.317 355 G C -0.831 173.624 174.900 -0.742 0.000 1.152 355 G CA -0.370 43.938 45.100 -1.320 0.000 0.956 355 G HN 0.369 nan 8.290 nan 0.000 0.458 356 I N 1.597 121.878 120.570 -0.481 0.000 2.612 356 I HA 0.248 4.414 4.170 -0.006 0.000 0.295 356 I C 1.241 177.228 176.117 -0.216 0.000 1.011 356 I CA -0.304 60.769 61.300 -0.378 0.000 1.326 356 I CB 1.163 38.824 38.000 -0.565 0.000 1.427 356 I HN 0.776 nan 8.210 nan 0.000 0.537 357 N N 3.205 121.843 118.700 -0.103 0.000 2.738 357 N HA -0.238 4.499 4.740 -0.006 0.000 0.249 357 N C 0.765 176.283 175.510 0.013 0.000 1.047 357 N CA 0.452 53.490 53.050 -0.019 0.000 0.707 357 N CB -0.140 38.338 38.487 -0.015 0.000 0.937 357 N HN 0.802 nan 8.380 nan 0.000 0.545 358 A N 0.363 123.197 122.820 0.023 0.000 1.970 358 A HA -0.061 4.256 4.320 -0.006 0.000 0.216 358 A C 0.900 178.598 177.584 0.190 0.000 1.170 358 A CA 0.901 53.032 52.037 0.156 0.000 0.645 358 A CB -0.078 19.033 19.000 0.185 0.000 0.816 358 A HN 0.637 nan 8.150 nan 0.000 0.447 359 E N 1.627 121.896 120.200 0.115 0.000 2.694 359 E HA -0.068 4.278 4.350 -0.006 0.000 0.250 359 E C 0.016 176.666 176.600 0.084 0.000 0.963 359 E CA 0.646 57.100 56.400 0.090 0.000 0.949 359 E CB -0.503 29.233 29.700 0.060 0.000 0.911 359 E HN 0.380 nan 8.360 nan 0.000 0.500 360 N N 2.556 121.298 118.700 0.070 0.000 2.741 360 N HA -0.301 4.436 4.740 -0.006 0.000 0.250 360 N C -0.633 174.915 175.510 0.064 0.000 1.115 360 N CA 0.964 54.045 53.050 0.052 0.000 0.724 360 N CB -1.622 36.889 38.487 0.041 0.000 1.090 360 N HN 0.723 nan 8.380 nan 0.000 0.558 361 N N 1.129 119.888 118.700 0.099 0.000 2.454 361 N HA 0.006 4.743 4.740 -0.006 0.000 0.254 361 N C -0.510 175.027 175.510 0.045 0.000 1.228 361 N CA 0.381 53.502 53.050 0.119 0.000 0.900 361 N CB 0.499 39.131 38.487 0.241 0.000 1.089 361 N HN 0.026 nan 8.380 nan 0.000 0.449 362 R N 3.061 123.586 120.500 0.041 0.000 2.409 362 R HA 0.203 4.540 4.340 -0.006 0.000 0.313 362 R C -0.450 175.812 176.300 -0.064 0.000 0.953 362 R CA -0.603 55.488 56.100 -0.014 0.000 0.849 362 R CB 1.016 31.314 30.300 -0.004 0.000 1.171 362 R HN 0.627 nan 8.270 nan 0.000 0.458 363 R N 2.640 123.081 120.500 -0.098 0.000 2.210 363 R HA 0.203 4.540 4.340 -0.006 0.000 0.338 363 R C -0.561 175.589 176.300 -0.250 0.000 1.062 363 R CA -0.067 55.928 56.100 -0.176 0.000 0.902 363 R CB 0.442 30.642 30.300 -0.166 0.000 1.050 363 R HN 0.467 nan 8.270 nan 0.000 0.461 364 N N 5.337 123.724 118.700 -0.522 0.000 2.439 364 N HA 0.117 4.854 4.740 -0.006 0.000 0.249 364 N C -0.996 174.244 175.510 -0.449 0.000 1.003 364 N CA -0.107 52.621 53.050 -0.537 0.000 0.942 364 N CB 0.864 38.733 38.487 -1.029 0.000 1.115 364 N HN 0.290 nan 8.380 nan 0.000 0.505 365 F N 1.125 120.956 119.950 -0.199 0.000 2.380 365 F HA 0.227 4.751 4.527 -0.006 0.000 0.325 365 F C 1.613 177.368 175.800 -0.074 0.000 1.136 365 F CA -0.454 57.479 58.000 -0.112 0.000 1.171 365 F CB 1.134 40.027 39.000 -0.179 0.000 1.230 365 F HN 0.314 nan 8.300 nan 0.000 0.554 366 L N 1.920 123.217 121.223 0.122 0.000 2.766 366 L HA 0.506 4.842 4.340 -0.006 0.000 0.242 366 L C 0.097 177.004 176.870 0.062 0.000 1.136 366 L CA -0.029 54.862 54.840 0.085 0.000 0.933 366 L CB -0.044 42.066 42.059 0.085 0.000 1.241 366 L HN 0.638 nan 8.230 nan 0.000 0.522 367 A N -0.733 122.130 122.820 0.071 0.000 2.610 367 A HA 0.797 5.113 4.320 -0.006 0.000 0.291 367 A C -0.199 177.360 177.584 -0.042 0.000 1.086 367 A CA -0.060 51.983 52.037 0.010 0.000 0.677 367 A CB 0.997 20.005 19.000 0.014 0.000 1.278 367 A HN 0.201 nan 8.150 nan 0.000 0.414 368 G N -1.118 107.628 108.800 -0.090 0.000 2.655 368 G HA2 0.409 4.366 3.960 -0.006 0.000 0.680 368 G HA3 0.409 4.366 3.960 -0.006 0.000 0.680 368 G C 0.704 175.491 174.900 -0.189 0.000 1.302 368 G CA 0.264 45.262 45.100 -0.170 0.000 0.872 368 G HN 2.134 nan 8.290 nan 0.000 0.540 369 G N -0.700 107.957 108.800 -0.237 0.000 3.042 369 G HA2 0.466 4.422 3.960 -0.006 0.000 0.212 369 G HA3 0.466 4.422 3.960 -0.006 0.000 0.212 369 G C 0.509 175.266 174.900 -0.238 0.000 1.166 369 G CA 1.090 46.071 45.100 -0.200 0.000 0.767 369 G HN 0.675 nan 8.290 nan 0.000 0.546 370 K N 0.190 120.363 120.400 -0.379 0.000 2.502 370 K HA 0.309 4.625 4.320 -0.006 0.000 0.257 370 K C -0.694 175.705 176.600 -0.335 0.000 0.938 370 K CA -0.872 55.204 56.287 -0.352 0.000 0.819 370 K CB 2.067 34.304 32.500 -0.438 0.000 1.333 370 K HN -0.117 nan 8.250 nan 0.000 0.434 371 D N 0.668 120.988 120.400 -0.133 0.000 2.955 371 D HA -0.199 4.438 4.640 -0.006 0.000 0.226 371 D C -0.411 175.903 176.300 0.023 0.000 1.178 371 D CA 0.970 54.957 54.000 -0.021 0.000 0.808 371 D CB -0.668 40.174 40.800 0.070 0.000 1.099 371 D HN 0.484 nan 8.370 nan 0.000 0.421 372 N N 1.016 119.696 118.700 -0.033 0.000 2.439 372 N HA 0.125 4.862 4.740 -0.006 0.000 0.243 372 N C 0.978 176.493 175.510 0.009 0.000 1.088 372 N CA -0.001 53.051 53.050 0.003 0.000 0.940 372 N CB 1.357 39.821 38.487 -0.039 0.000 1.180 372 N HN -0.016 nan 8.380 nan 0.000 0.505 373 V N 5.328 125.254 119.914 0.020 0.000 2.594 373 V HA -0.200 3.916 4.120 -0.006 0.000 0.253 373 V C 1.997 178.121 176.094 0.050 0.000 1.069 373 V CA 1.698 64.015 62.300 0.028 0.000 1.082 373 V CB -0.283 31.559 31.823 0.032 0.000 0.680 373 V HN 0.708 nan 8.190 nan 0.000 0.469 374 M N 0.362 119.995 119.600 0.056 0.000 2.213 374 M HA -0.107 4.370 4.480 -0.006 0.000 0.263 374 M C 2.175 178.500 176.300 0.042 0.000 1.062 374 M CA 1.980 57.321 55.300 0.067 0.000 1.105 374 M CB -0.427 32.204 32.600 0.053 0.000 1.385 374 M HN 0.648 nan 8.290 nan 0.000 0.417 375 S N -0.519 115.191 115.700 0.016 0.000 2.607 375 S HA -0.008 4.459 4.470 -0.006 0.000 0.224 375 S C 1.209 175.815 174.600 0.009 0.000 0.969 375 S CA 0.504 58.706 58.200 0.002 0.000 0.927 375 S CB -0.134 63.054 63.200 -0.020 0.000 0.772 375 S HN 0.364 nan 8.310 nan 0.000 0.533 376 E N 0.727 120.939 120.200 0.020 0.000 2.481 376 E HA 0.356 4.703 4.350 -0.006 0.000 0.198 376 E C -0.082 176.536 176.600 0.030 0.000 1.027 376 E CA -0.100 56.311 56.400 0.020 0.000 0.900 376 E CB 0.342 30.052 29.700 0.018 0.000 0.993 376 E HN 0.640 nan 8.360 nan 0.000 0.482 377 I N 2.986 123.582 120.570 0.043 0.000 2.342 377 I HA 0.168 4.335 4.170 -0.006 0.000 0.291 377 I C -2.141 174.003 176.117 0.045 0.000 1.010 377 I CA -2.052 59.279 61.300 0.051 0.000 1.308 377 I CB 0.781 38.830 38.000 0.083 0.000 1.400 377 I HN -0.317 nan 8.210 nan 0.000 0.488 378 P HA 0.014 nan 4.420 nan 0.000 0.266 378 P C 0.776 178.097 177.300 0.035 0.000 1.193 378 P CA 0.080 63.197 63.100 0.027 0.000 0.770 378 P CB 0.481 32.193 31.700 0.020 0.000 0.836 379 T N 1.013 115.585 114.554 0.030 0.000 2.653 379 T HA -0.212 4.134 4.350 -0.006 0.000 0.268 379 T C 1.439 176.161 174.700 0.037 0.000 1.035 379 T CA 1.609 63.729 62.100 0.034 0.000 1.154 379 T CB -0.523 68.358 68.868 0.023 0.000 0.862 379 T HN 0.581 nan 8.240 nan 0.000 0.441 380 E N 1.400 121.615 120.200 0.025 0.000 2.110 380 E HA -0.083 4.264 4.350 -0.006 0.000 0.193 380 E C 2.359 178.970 176.600 0.018 0.000 0.988 380 E CA 0.823 57.235 56.400 0.019 0.000 0.804 380 E CB -1.040 28.666 29.700 0.011 0.000 0.745 380 E HN 0.420 nan 8.360 nan 0.000 0.458 381 V N 1.804 121.730 119.914 0.020 0.000 2.379 381 V HA -0.178 3.939 4.120 -0.006 0.000 0.245 381 V C 2.628 178.733 176.094 0.019 0.000 1.044 381 V CA 1.165 63.470 62.300 0.008 0.000 1.036 381 V CB -0.560 31.268 31.823 0.008 0.000 0.664 381 V HN 0.143 nan 8.190 nan 0.000 0.453 382 L N 0.046 121.315 121.223 0.078 0.000 2.083 382 L HA -0.217 4.119 4.340 -0.006 0.000 0.209 382 L C 2.612 179.582 176.870 0.166 0.000 1.083 382 L CA 1.892 56.845 54.840 0.187 0.000 0.752 382 L CB -0.579 41.602 42.059 0.202 0.000 0.899 382 L HN 0.399 nan 8.230 nan 0.000 0.433 383 E N 0.450 120.704 120.200 0.090 0.000 2.097 383 E HA -0.214 4.132 4.350 -0.006 0.000 0.196 383 E C 1.886 178.511 176.600 0.042 0.000 1.000 383 E CA 2.064 58.504 56.400 0.067 0.000 0.804 383 E CB 0.017 29.740 29.700 0.038 0.000 0.740 383 E HN 0.418 nan 8.360 nan 0.000 0.454 384 V N -2.930 116.985 119.914 0.003 0.000 3.471 384 V HA 0.181 4.298 4.120 -0.006 0.000 0.258 384 V C 1.876 177.910 176.094 -0.101 0.000 1.192 384 V CA 0.914 63.195 62.300 -0.033 0.000 1.116 384 V CB 0.424 32.226 31.823 -0.036 0.000 0.792 384 V HN 0.096 nan 8.190 nan 0.000 0.459 385 S N 0.145 115.737 115.700 -0.180 0.000 2.461 385 S HA 0.345 4.812 4.470 -0.006 0.000 0.228 385 S C 0.213 174.378 174.600 -0.725 0.000 1.005 385 S CA 0.775 58.692 58.200 -0.471 0.000 0.942 385 S CB -0.255 62.567 63.200 -0.630 0.000 0.776 385 S HN 0.607 nan 8.310 nan 0.000 0.514 386 F N 0.373 120.321 119.950 -0.003 0.000 2.593 386 F HA 0.421 4.944 4.527 -0.006 0.000 0.320 386 F C -1.746 174.051 175.800 -0.004 0.000 1.060 386 F CA -2.249 55.748 58.000 -0.004 0.000 0.940 386 F CB 0.824 39.822 39.000 -0.003 0.000 1.268 386 F HN -0.254 nan 8.300 nan 0.000 0.475 387 P HA -0.094 nan 4.420 nan 0.000 0.214 387 P C 0.363 177.715 177.300 0.087 0.000 1.163 387 P CA 1.171 64.334 63.100 0.104 0.000 0.883 387 P CB -0.083 31.666 31.700 0.082 0.000 0.788 388 A N 0.754 123.629 122.820 0.091 0.000 2.387 388 A HA 0.315 4.631 4.320 -0.006 0.000 0.251 388 A C 0.848 178.471 177.584 0.065 0.000 1.113 388 A CA 0.240 52.310 52.037 0.055 0.000 0.794 388 A CB -0.508 18.507 19.000 0.026 0.000 1.069 388 A HN 0.373 nan 8.150 nan 0.000 0.506 389 S N -0.535 115.189 115.700 0.041 0.000 2.600 389 S HA 0.399 4.865 4.470 -0.006 0.000 0.265 389 S C 1.356 175.984 174.600 0.048 0.000 1.325 389 S CA -0.138 58.085 58.200 0.039 0.000 1.002 389 S CB 0.816 64.030 63.200 0.023 0.000 0.921 389 S HN 1.421 nan 8.310 nan 0.000 0.554 390 G N 1.049 109.878 108.800 0.049 0.000 2.446 390 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.217 390 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.217 390 G C 1.301 176.219 174.900 0.031 0.000 1.168 390 G CA 0.731 45.863 45.100 0.054 0.000 0.771 390 G HN 0.776 nan 8.290 nan 0.000 0.551 391 K N 0.057 120.468 120.400 0.019 0.000 2.147 391 K HA -0.033 4.284 4.320 -0.006 0.000 0.205 391 K C 2.470 179.069 176.600 -0.002 0.000 1.049 391 K CA 1.080 57.371 56.287 0.007 0.000 0.936 391 K CB -0.086 32.417 32.500 0.005 0.000 0.722 391 K HN 0.220 nan 8.250 nan 0.000 0.446 392 K N 0.585 120.984 120.400 -0.000 0.000 2.062 392 K HA -0.074 4.243 4.320 -0.006 0.000 0.205 392 K C 1.975 178.556 176.600 -0.032 0.000 1.051 392 K CA 0.771 57.050 56.287 -0.013 0.000 0.941 392 K CB 0.144 32.640 32.500 -0.007 0.000 0.719 392 K HN -0.090 nan 8.250 nan 0.000 0.440 393 V N 1.776 121.673 119.914 -0.028 0.000 2.295 393 V HA -0.255 3.861 4.120 -0.006 0.000 0.246 393 V C 1.889 177.941 176.094 -0.070 0.000 1.049 393 V CA 1.863 64.116 62.300 -0.078 0.000 1.024 393 V CB -0.399 31.402 31.823 -0.038 0.000 0.648 393 V HN 0.375 nan 8.190 nan 0.000 0.447 394 E N -0.036 120.147 120.200 -0.028 0.000 2.110 394 E HA -0.286 4.061 4.350 -0.006 0.000 0.193 394 E C 2.272 178.851 176.600 -0.035 0.000 0.988 394 E CA 1.423 57.808 56.400 -0.024 0.000 0.804 394 E CB -0.188 29.507 29.700 -0.007 0.000 0.745 394 E HN 0.567 nan 8.360 nan 0.000 0.458 395 K N 0.975 121.355 120.400 -0.033 0.000 2.026 395 K HA -0.202 4.115 4.320 -0.006 0.000 0.208 395 K C 2.241 178.814 176.600 -0.045 0.000 1.048 395 K CA 0.996 57.263 56.287 -0.033 0.000 0.929 395 K CB -0.101 32.383 32.500 -0.028 0.000 0.713 395 K HN 0.039 nan 8.250 nan 0.000 0.439 396 L N 1.743 122.930 121.223 -0.060 0.000 2.017 396 L HA -0.102 4.235 4.340 -0.006 0.000 0.208 396 L C 2.021 178.846 176.870 -0.075 0.000 1.073 396 L CA 1.525 56.321 54.840 -0.073 0.000 0.745 396 L CB -0.362 41.636 42.059 -0.103 0.000 0.894 396 L HN 0.266 nan 8.230 nan 0.000 0.432 397 I N 0.218 120.739 120.570 -0.081 0.000 2.264 397 I HA -0.323 3.843 4.170 -0.006 0.000 0.248 397 I C 2.019 178.101 176.117 -0.058 0.000 1.111 397 I CA 1.862 63.120 61.300 -0.071 0.000 1.382 397 I CB -0.468 37.495 38.000 -0.060 0.000 1.060 397 I HN 0.393 nan 8.210 nan 0.000 0.418 398 K N 0.722 121.092 120.400 -0.050 0.000 2.417 398 K HA 0.002 4.319 4.320 -0.006 0.000 0.196 398 K C 1.648 178.221 176.600 -0.045 0.000 1.023 398 K CA 0.167 56.426 56.287 -0.047 0.000 1.122 398 K CB 0.131 32.608 32.500 -0.039 0.000 0.850 398 K HN 0.033 nan 8.250 nan 0.000 0.521 399 K N 1.777 122.150 120.400 -0.046 0.000 2.057 399 K HA -0.150 4.167 4.320 -0.006 0.000 0.207 399 K C 0.772 177.347 176.600 -0.041 0.000 1.049 399 K CA 1.180 57.443 56.287 -0.041 0.000 0.931 399 K CB -0.056 32.419 32.500 -0.042 0.000 0.714 399 K HN 0.116 nan 8.250 nan 0.000 0.440 400 Q N 0.303 120.073 119.800 -0.049 0.000 2.324 400 Q HA 0.145 4.481 4.340 -0.006 0.000 0.257 400 Q C -0.017 175.947 176.000 -0.061 0.000 1.080 400 Q CA 0.394 56.166 55.803 -0.053 0.000 0.907 400 Q CB 0.971 29.674 28.738 -0.059 0.000 1.274 400 Q HN 0.208 nan 8.270 nan 0.000 0.434 401 S N 3.046 118.717 115.700 -0.049 0.000 2.446 401 S HA 0.028 4.495 4.470 -0.006 0.000 0.225 401 S C 0.154 174.714 174.600 -0.065 0.000 1.016 401 S CA 0.216 58.385 58.200 -0.052 0.000 0.943 401 S CB 0.127 63.309 63.200 -0.030 0.000 0.786 401 S HN 0.624 nan 8.310 nan 0.000 0.508 402 E N 1.908 122.076 120.200 -0.053 0.000 2.409 402 E HA 0.295 4.642 4.350 -0.006 0.000 0.257 402 E C -0.477 176.029 176.600 -0.157 0.000 1.150 402 E CA 0.281 56.650 56.400 -0.051 0.000 0.942 402 E CB 0.713 30.419 29.700 0.008 0.000 0.979 402 E HN 0.060 nan 8.360 nan 0.000 0.447 403 S N -0.330 115.235 115.700 -0.225 0.000 2.526 403 S HA 0.353 4.819 4.470 -0.006 0.000 0.293 403 S C -0.088 174.131 174.600 -0.636 0.000 1.092 403 S CA -0.593 57.267 58.200 -0.567 0.000 0.980 403 S CB 1.283 64.037 63.200 -0.743 0.000 1.048 403 S HN 0.762 nan 8.310 nan 0.000 0.483 404 H N 0.425 119.055 119.070 -0.734 0.000 5.008 404 H HA -0.248 4.304 4.556 -0.006 0.000 0.066 404 H C -0.641 174.280 175.328 -0.677 0.000 0.566 404 H CA 2.433 57.812 56.048 -1.115 0.000 1.018 404 H CB -0.812 28.125 29.762 -1.375 0.000 0.468 404 H HN 0.519 nan 8.280 nan 0.000 0.767 405 F N 0.545 120.528 119.950 0.055 0.000 2.551 405 F HA 0.587 5.110 4.527 -0.006 0.000 0.316 405 F C 0.124 175.974 175.800 0.083 0.000 1.089 405 F CA -0.438 57.643 58.000 0.135 0.000 0.915 405 F CB 2.067 41.203 39.000 0.227 0.000 1.186 405 F HN 0.152 nan 8.300 nan 0.000 0.456 406 V N -1.653 118.364 119.914 0.171 0.000 3.160 406 V HA 0.655 4.772 4.120 -0.006 0.000 0.310 406 V C -1.373 174.441 176.094 -0.468 0.000 1.181 406 V CA -0.889 61.344 62.300 -0.112 0.000 1.047 406 V CB 2.029 33.799 31.823 -0.088 0.000 1.068 406 V HN 0.596 nan 8.190 nan 0.000 0.441 407 D N 1.567 121.435 120.400 -0.887 0.000 2.312 407 D HA 0.678 5.315 4.640 -0.006 0.000 0.252 407 D C 0.002 176.094 176.300 -0.346 0.000 1.150 407 D CA 0.502 53.959 54.000 -0.906 0.000 0.870 407 D CB 1.508 41.704 40.800 -1.006 0.000 1.153 407 D HN 1.185 nan 8.370 nan 0.000 0.457 408 A N 4.584 127.283 122.820 -0.201 0.000 3.082 408 A HA 0.293 4.610 4.320 -0.006 0.000 0.328 408 A C -0.575 176.979 177.584 -0.051 0.000 1.089 408 A CA -0.665 51.316 52.037 -0.093 0.000 0.802 408 A CB 0.225 19.196 19.000 -0.047 0.000 1.138 408 A HN 0.532 nan 8.150 nan 0.000 0.474 409 Q N 2.453 122.224 119.800 -0.048 0.000 2.333 409 Q HA 0.515 4.851 4.340 -0.006 0.000 0.265 409 Q C -1.833 174.160 176.000 -0.011 0.000 0.989 409 Q CA -1.600 54.193 55.803 -0.017 0.000 0.842 409 Q CB 1.921 30.656 28.738 -0.005 0.000 1.262 409 Q HN 0.717 nan 8.270 nan 0.000 0.451 410 P HA 0.000 nan 4.420 nan 0.000 0.216 410 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 410 P CB 0.000 31.701 31.700 0.002 0.000 0.726