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 3b8u_1_D DATA FIRST_RESID 3 DATA SEQUENCE AATVVINRRA LRHNLQRLRE LAPASKMVAV VKANAYGHGL LETARTLPDA DATA SEQUENCE DAFGVARLEE ALRLRAGGIT KPVLLLEGFF DARDLPTISA QHFHTAVHNE DATA SEQUENCE EQLAALEEAX LDEPVTVWMX LDTGMHRLGV RPEQAEAFYH RLTQCKNVRQ DATA SEQUENCE PVNIVSHFAR ADEPKCGATE KQLAIFNTFC EGKPGQRSIA ASGGILLWPQ DATA SEQUENCE SHFDWVRPGI ILYGVSPLXX XSTGADFGCQ PVMSLTSSLI AVREHKAGEP DATA SEQUENCE VGYGGTWVSE RDTRLGVVAM GYGDGYPRAA PSGTPVLVNG REVPIVGRVA DATA SEQUENCE MDMICVDLGP QAQDKAGDPV ILWGEGLPVE RIXXXXKVSA YELITRLTSR DATA SEQUENCE VAMKYVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.529 177.584 -0.091 0.000 1.274 3 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 3 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 4 A N 1.832 124.595 122.820 -0.095 0.000 2.553 4 A HA 0.544 4.864 4.320 -0.000 0.000 0.258 4 A C 0.464 177.984 177.584 -0.106 0.000 1.069 4 A CA 1.348 53.319 52.037 -0.110 0.000 0.767 4 A CB -0.683 18.259 19.000 -0.096 0.000 0.997 4 A HN 1.344 nan 8.150 nan 0.000 0.512 5 T N 1.839 116.314 114.554 -0.131 0.000 2.956 5 T HA 0.455 4.804 4.350 -0.000 0.000 0.312 5 T C -0.908 173.693 174.700 -0.165 0.000 1.151 5 T CA -0.447 61.577 62.100 -0.128 0.000 1.024 5 T CB 1.676 70.479 68.868 -0.109 0.000 1.140 5 T HN 0.434 nan 8.240 nan 0.000 0.473 6 V N 3.036 122.851 119.914 -0.165 0.000 2.357 6 V HA 0.465 4.585 4.120 -0.000 0.000 0.284 6 V C -0.318 175.656 176.094 -0.200 0.000 1.018 6 V CA -0.596 61.592 62.300 -0.186 0.000 0.841 6 V CB 1.653 33.369 31.823 -0.177 0.000 0.991 6 V HN 0.741 nan 8.190 nan 0.000 0.437 7 V N 6.610 126.427 119.914 -0.161 0.000 2.370 7 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 7 V C -0.069 175.955 176.094 -0.117 0.000 1.029 7 V CA -0.508 61.701 62.300 -0.152 0.000 0.870 7 V CB 1.529 33.299 31.823 -0.087 0.000 0.984 7 V HN 0.555 nan 8.190 nan 0.000 0.451 8 I N 4.484 124.936 120.570 -0.197 0.000 2.330 8 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 8 I C 0.244 176.411 176.117 0.083 0.000 1.001 8 I CA -0.405 60.873 61.300 -0.036 0.000 1.193 8 I CB 1.326 39.256 38.000 -0.117 0.000 1.345 8 I HN 0.541 nan 8.210 nan 0.000 0.461 9 N N 6.678 125.454 118.700 0.127 0.000 2.415 9 N HA 0.166 4.906 4.740 -0.000 0.000 0.246 9 N C 1.070 176.669 175.510 0.148 0.000 1.078 9 N CA -0.087 53.034 53.050 0.118 0.000 0.942 9 N CB 0.833 39.376 38.487 0.093 0.000 1.140 9 N HN 0.448 nan 8.380 nan 0.000 0.501 10 R N 2.322 122.917 120.500 0.158 0.000 2.115 10 R HA -0.040 4.299 4.340 -0.000 0.000 0.230 10 R C 1.889 178.250 176.300 0.102 0.000 1.111 10 R CA 0.668 56.857 56.100 0.148 0.000 0.976 10 R CB 0.095 30.480 30.300 0.142 0.000 0.870 10 R HN 0.516 nan 8.270 nan 0.000 0.445 11 R N 1.229 121.781 120.500 0.087 0.000 2.081 11 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 11 R C 2.049 178.400 176.300 0.086 0.000 1.131 11 R CA 1.583 57.727 56.100 0.073 0.000 0.960 11 R CB -0.202 30.131 30.300 0.054 0.000 0.856 11 R HN 0.218 nan 8.270 nan 0.000 0.436 12 A N 1.108 123.975 122.820 0.078 0.000 1.969 12 A HA -0.118 4.201 4.320 -0.000 0.000 0.218 12 A C 2.000 179.644 177.584 0.101 0.000 1.169 12 A CA 0.779 52.865 52.037 0.082 0.000 0.635 12 A CB -0.395 18.643 19.000 0.064 0.000 0.810 12 A HN 0.332 nan 8.150 nan 0.000 0.445 13 L N 0.034 121.304 121.223 0.077 0.000 2.027 13 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 13 L C 2.505 179.381 176.870 0.010 0.000 1.074 13 L CA 1.833 56.687 54.840 0.023 0.000 0.745 13 L CB -0.698 41.392 42.059 0.052 0.000 0.898 13 L HN 0.359 nan 8.230 nan 0.000 0.433 14 R N -1.826 118.701 120.500 0.045 0.000 2.092 14 R HA -0.205 4.135 4.340 -0.000 0.000 0.231 14 R C 2.246 178.561 176.300 0.024 0.000 1.119 14 R CA 1.372 57.488 56.100 0.028 0.000 0.970 14 R CB -0.698 29.627 30.300 0.042 0.000 0.864 14 R HN 0.523 nan 8.270 nan 0.000 0.440 15 H N 1.287 120.347 119.070 -0.016 0.000 2.353 15 H HA -0.053 4.502 4.556 -0.000 0.000 0.300 15 H C 1.638 176.947 175.328 -0.032 0.000 1.090 15 H CA 1.885 57.924 56.048 -0.016 0.000 1.327 15 H CB 0.033 29.793 29.762 -0.003 0.000 1.383 15 H HN 0.098 nan 8.280 nan 0.000 0.508 16 N N 0.425 119.126 118.700 0.001 0.000 2.188 16 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 16 N C 2.138 177.557 175.510 -0.151 0.000 1.018 16 N CA 0.937 53.942 53.050 -0.075 0.000 0.858 16 N CB -0.364 38.096 38.487 -0.046 0.000 0.989 16 N HN 0.402 nan 8.380 nan 0.000 0.426 17 L N 0.552 121.692 121.223 -0.138 0.000 2.056 17 L HA -0.155 4.184 4.340 -0.000 0.000 0.207 17 L C 1.923 178.704 176.870 -0.149 0.000 1.078 17 L CA 1.482 56.235 54.840 -0.144 0.000 0.749 17 L CB -0.028 41.961 42.059 -0.116 0.000 0.901 17 L HN 0.144 nan 8.230 nan 0.000 0.433 18 Q N -0.936 118.769 119.800 -0.158 0.000 2.398 18 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 18 Q C 1.965 177.846 176.000 -0.198 0.000 0.932 18 Q CA 0.437 56.145 55.803 -0.158 0.000 0.916 18 Q CB 0.218 28.881 28.738 -0.126 0.000 1.024 18 Q HN 0.182 nan 8.270 nan 0.000 0.504 19 R N -0.174 120.157 120.500 -0.282 0.000 2.090 19 R HA -0.001 4.338 4.340 -0.000 0.000 0.228 19 R C 1.437 177.651 176.300 -0.142 0.000 1.110 19 R CA 1.283 57.234 56.100 -0.247 0.000 0.973 19 R CB -0.376 29.727 30.300 -0.327 0.000 0.869 19 R HN 0.310 nan 8.270 nan 0.000 0.440 20 L N 0.006 121.142 121.223 -0.145 0.000 2.217 20 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 20 L C 2.286 179.073 176.870 -0.139 0.000 1.107 20 L CA 1.111 55.871 54.840 -0.133 0.000 0.783 20 L CB -0.237 41.733 42.059 -0.149 0.000 0.919 20 L HN 0.158 nan 8.230 nan 0.000 0.442 21 R N -0.142 120.277 120.500 -0.136 0.000 2.148 21 R HA -0.117 4.222 4.340 -0.000 0.000 0.223 21 R C 1.940 178.180 176.300 -0.100 0.000 1.088 21 R CA 0.859 56.883 56.100 -0.127 0.000 0.985 21 R CB -0.148 30.081 30.300 -0.120 0.000 0.880 21 R HN 0.457 nan 8.270 nan 0.000 0.451 22 E N 0.792 120.938 120.200 -0.089 0.000 2.072 22 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 22 E C 1.954 178.533 176.600 -0.035 0.000 0.985 22 E CA 0.957 57.322 56.400 -0.059 0.000 0.801 22 E CB 0.061 29.726 29.700 -0.059 0.000 0.750 22 E HN 0.278 nan 8.360 nan 0.000 0.452 23 L N -0.211 120.988 121.223 -0.041 0.000 2.162 23 L HA 0.061 4.400 4.340 -0.000 0.000 0.205 23 L C 1.428 178.283 176.870 -0.026 0.000 1.086 23 L CA 0.424 55.260 54.840 -0.006 0.000 0.778 23 L CB 0.023 42.077 42.059 -0.008 0.000 0.928 23 L HN -0.025 nan 8.230 nan 0.000 0.446 24 A N 0.369 123.103 122.820 -0.144 0.000 3.232 24 A HA 0.327 4.647 4.320 -0.000 0.000 0.312 24 A C -1.473 176.043 177.584 -0.114 0.000 1.185 24 A CA -1.085 50.806 52.037 -0.243 0.000 1.011 24 A CB -0.388 18.331 19.000 -0.467 0.000 1.096 24 A HN 0.036 nan 8.150 nan 0.000 0.543 25 P HA -0.146 nan 4.420 nan 0.000 0.221 25 P C 0.857 178.132 177.300 -0.041 0.000 1.145 25 P CA 1.758 64.834 63.100 -0.040 0.000 0.795 25 P CB 0.305 31.997 31.700 -0.014 0.000 0.775 26 A N -1.201 121.609 122.820 -0.016 0.000 2.535 26 A HA 0.395 4.715 4.320 -0.000 0.000 0.273 26 A C 0.503 178.060 177.584 -0.045 0.000 1.267 26 A CA -0.065 51.962 52.037 -0.017 0.000 0.940 26 A CB 0.070 19.086 19.000 0.026 0.000 1.101 26 A HN 0.078 nan 8.150 nan 0.000 0.521 27 S N -0.019 115.620 115.700 -0.102 0.000 2.542 27 S HA 0.478 4.948 4.470 -0.000 0.000 0.293 27 S C -0.351 174.065 174.600 -0.307 0.000 1.089 27 S CA -0.710 57.392 58.200 -0.164 0.000 0.961 27 S CB 1.795 64.935 63.200 -0.100 0.000 1.062 27 S HN 0.428 nan 8.310 nan 0.000 0.483 28 K N 0.801 120.855 120.400 -0.575 0.000 2.102 28 K HA 0.446 4.766 4.320 -0.000 0.000 0.244 28 K C -0.660 175.669 176.600 -0.451 0.000 1.021 28 K CA -0.433 55.387 56.287 -0.778 0.000 0.913 28 K CB 0.370 31.876 32.500 -1.658 0.000 1.062 28 K HN 0.371 nan 8.250 nan 0.000 0.485 29 M N 1.588 121.007 119.600 -0.302 0.000 2.227 29 M HA 0.220 4.700 4.480 -0.000 0.000 0.335 29 M C -1.494 174.849 176.300 0.073 0.000 1.053 29 M CA -0.479 54.766 55.300 -0.093 0.000 0.973 29 M CB 1.801 34.311 32.600 -0.149 0.000 1.623 29 M HN 0.181 nan 8.290 nan 0.000 0.434 30 V N 4.641 124.623 119.914 0.113 0.000 2.259 30 V HA 0.549 4.669 4.120 -0.000 0.000 0.267 30 V C 0.142 176.212 176.094 -0.041 0.000 1.051 30 V CA -1.060 61.274 62.300 0.057 0.000 0.830 30 V CB 0.459 32.297 31.823 0.024 0.000 1.080 30 V HN 0.940 nan 8.190 nan 0.000 0.467 31 A N 5.125 127.875 122.820 -0.118 0.000 2.476 31 A HA 0.429 4.749 4.320 -0.000 0.000 0.275 31 A C 0.111 177.745 177.584 0.083 0.000 1.133 31 A CA -0.014 51.986 52.037 -0.062 0.000 0.797 31 A CB -0.002 18.951 19.000 -0.079 0.000 1.081 31 A HN 0.627 nan 8.150 nan 0.000 0.510 32 V N 4.706 124.645 119.914 0.042 0.000 2.405 32 V HA 0.206 4.325 4.120 -0.000 0.000 0.264 32 V C 0.915 177.137 176.094 0.214 0.000 1.048 32 V CA 0.437 62.810 62.300 0.122 0.000 0.966 32 V CB 0.902 32.793 31.823 0.114 0.000 1.015 32 V HN 0.969 nan 8.190 nan 0.000 0.477 33 V N 2.531 122.605 119.914 0.268 0.000 2.988 33 V HA 0.322 4.442 4.120 -0.000 0.000 0.356 33 V C 0.642 176.891 176.094 0.258 0.000 1.380 33 V CA -0.672 61.810 62.300 0.303 0.000 1.184 33 V CB -0.480 31.467 31.823 0.207 0.000 1.204 33 V HN 0.833 nan 8.190 nan 0.000 0.530 34 K N 0.937 121.504 120.400 0.278 0.000 2.180 34 K HA 0.651 4.971 4.320 -0.000 0.000 0.251 34 K C 0.646 177.326 176.600 0.134 0.000 1.014 34 K CA 0.272 56.657 56.287 0.163 0.000 0.913 34 K CB 0.760 33.335 32.500 0.125 0.000 1.008 34 K HN 1.309 nan 8.250 nan 0.000 0.490 35 A N 1.677 124.527 122.820 0.050 0.000 2.667 35 A HA -0.229 4.091 4.320 -0.000 0.000 0.298 35 A C 0.347 177.957 177.584 0.044 0.000 1.483 35 A CA 0.989 53.030 52.037 0.007 0.000 0.738 35 A CB -2.464 16.483 19.000 -0.089 0.000 1.067 35 A HN 1.093 nan 8.150 nan 0.000 0.451 36 N N -2.207 116.534 118.700 0.067 0.000 2.740 36 N HA 0.049 4.788 4.740 -0.000 0.000 0.248 36 N C 0.517 176.111 175.510 0.140 0.000 1.062 36 N CA 2.428 55.529 53.050 0.084 0.000 0.704 36 N CB -1.542 36.983 38.487 0.062 0.000 0.968 36 N HN 2.417 nan 8.380 nan 0.000 0.547 37 A N -0.358 122.579 122.820 0.194 0.000 2.739 37 A HA -0.215 4.105 4.320 -0.000 0.000 0.296 37 A C 0.691 178.395 177.584 0.200 0.000 1.488 37 A CA 1.376 53.580 52.037 0.278 0.000 0.746 37 A CB -2.382 16.785 19.000 0.278 0.000 1.047 37 A HN 1.361 nan 8.150 nan 0.000 0.477 38 Y N -3.216 117.034 120.300 -0.084 0.000 3.929 38 Y HA -0.119 4.431 4.550 -0.000 0.000 0.225 38 Y C 1.983 177.851 175.900 -0.054 0.000 1.200 38 Y CA 1.961 59.979 58.100 -0.137 0.000 1.791 38 Y CB -1.690 36.486 38.460 -0.473 0.000 1.561 38 Y HN 2.414 nan 8.280 nan 0.000 0.657 39 G N -1.675 107.170 108.800 0.075 0.000 2.176 39 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.253 39 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.253 39 G C 0.470 175.307 174.900 -0.105 0.000 0.979 39 G CA 0.541 45.625 45.100 -0.027 0.000 0.641 39 G HN 0.634 nan 8.290 nan 0.000 0.530 40 H N 0.058 119.126 119.070 -0.002 0.000 2.592 40 H HA 0.476 5.032 4.556 -0.000 0.000 0.265 40 H C 1.505 176.945 175.328 0.187 0.000 0.955 40 H CA 1.176 57.270 56.048 0.077 0.000 1.175 40 H CB 0.830 30.659 29.762 0.113 0.000 1.433 40 H HN 1.475 nan 8.280 nan 0.000 0.537 41 G N 0.661 109.614 108.800 0.256 0.000 3.373 41 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.685 41 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.685 41 G C 0.346 175.352 174.900 0.176 0.000 1.166 41 G CA -0.093 45.148 45.100 0.236 0.000 1.063 41 G HN 0.255 nan 8.290 nan 0.000 0.481 42 L N 2.910 124.197 121.223 0.106 0.000 1.963 42 L HA -0.044 4.296 4.340 -0.000 0.000 0.220 42 L C 2.668 179.518 176.870 -0.032 0.000 1.076 42 L CA 3.203 58.070 54.840 0.045 0.000 0.772 42 L CB -0.551 41.519 42.059 0.018 0.000 0.892 42 L HN 0.835 nan 8.230 nan 0.000 0.435 43 L N -0.686 120.510 121.223 -0.044 0.000 2.056 43 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 43 L C 2.478 179.275 176.870 -0.121 0.000 1.078 43 L CA 1.614 56.394 54.840 -0.099 0.000 0.749 43 L CB -0.856 41.160 42.059 -0.072 0.000 0.901 43 L HN 0.325 nan 8.230 nan 0.000 0.433 44 E N -0.842 119.285 120.200 -0.121 0.000 2.110 44 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 44 E C 2.114 178.654 176.600 -0.098 0.000 0.988 44 E CA 1.630 57.880 56.400 -0.250 0.000 0.804 44 E CB -0.537 28.760 29.700 -0.672 0.000 0.745 44 E HN 0.484 nan 8.360 nan 0.000 0.458 45 T N 0.993 115.571 114.554 0.040 0.000 2.867 45 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 45 T C 1.864 176.591 174.700 0.045 0.000 1.057 45 T CA 1.222 63.394 62.100 0.120 0.000 1.136 45 T CB -0.070 68.939 68.868 0.235 0.000 0.874 45 T HN 0.259 nan 8.240 nan 0.000 0.466 46 A N 1.880 124.625 122.820 -0.125 0.000 1.897 46 A HA -0.027 4.292 4.320 -0.000 0.000 0.215 46 A C 2.322 179.869 177.584 -0.061 0.000 1.181 46 A CA 0.905 52.727 52.037 -0.360 0.000 0.620 46 A CB -0.366 18.126 19.000 -0.846 0.000 0.821 46 A HN 0.356 nan 8.150 nan 0.000 0.443 47 R N -0.606 119.847 120.500 -0.078 0.000 2.237 47 R HA -0.057 4.283 4.340 -0.000 0.000 0.219 47 R C 1.516 177.825 176.300 0.015 0.000 1.080 47 R CA 1.509 57.593 56.100 -0.028 0.000 0.995 47 R CB -0.494 29.762 30.300 -0.074 0.000 0.875 47 R HN 0.478 nan 8.270 nan 0.000 0.462 48 T N 0.640 115.212 114.554 0.030 0.000 3.067 48 T HA 0.130 4.479 4.350 -0.000 0.000 0.261 48 T C 0.929 175.676 174.700 0.079 0.000 1.110 48 T CA 0.634 62.765 62.100 0.052 0.000 1.113 48 T CB 0.224 69.134 68.868 0.069 0.000 0.917 48 T HN 0.092 nan 8.240 nan 0.000 0.499 49 L N 2.394 123.698 121.223 0.136 0.000 2.784 49 L HA 0.262 4.601 4.340 -0.000 0.000 0.241 49 L C -1.665 175.313 176.870 0.180 0.000 1.352 49 L CA -1.404 53.521 54.840 0.142 0.000 0.911 49 L CB 1.023 43.176 42.059 0.157 0.000 1.227 49 L HN -0.070 nan 8.230 nan 0.000 0.501 50 P HA -0.128 nan 4.420 nan 0.000 0.239 50 P C 0.642 177.971 177.300 0.049 0.000 1.184 50 P CA 0.891 64.061 63.100 0.116 0.000 0.760 50 P CB 0.420 32.166 31.700 0.076 0.000 0.884 51 D N -0.046 120.360 120.400 0.011 0.000 2.348 51 D HA 0.108 4.748 4.640 -0.000 0.000 0.211 51 D C 0.628 176.872 176.300 -0.092 0.000 0.998 51 D CA -0.066 53.914 54.000 -0.034 0.000 0.873 51 D CB -0.194 40.584 40.800 -0.036 0.000 0.925 51 D HN -0.008 nan 8.370 nan 0.000 0.524 52 A N 0.344 123.069 122.820 -0.158 0.000 2.511 52 A HA 0.069 4.388 4.320 -0.000 0.000 0.242 52 A C 0.941 178.366 177.584 -0.264 0.000 1.069 52 A CA 0.022 51.874 52.037 -0.308 0.000 0.763 52 A CB 0.265 18.860 19.000 -0.675 0.000 1.001 52 A HN 0.169 nan 8.150 nan 0.000 0.498 53 D N 0.512 120.814 120.400 -0.162 0.000 2.178 53 D HA 0.301 4.941 4.640 -0.000 0.000 0.202 53 D C 0.699 177.055 176.300 0.094 0.000 0.974 53 D CA 2.150 56.156 54.000 0.009 0.000 0.841 53 D CB 0.111 40.916 40.800 0.008 0.000 0.953 53 D HN 0.883 nan 8.370 nan 0.000 0.478 54 A N -1.313 121.454 122.820 -0.089 0.000 2.566 54 A HA 0.565 4.885 4.320 -0.000 0.000 0.290 54 A C -1.817 175.519 177.584 -0.415 0.000 1.071 54 A CA -0.748 51.199 52.037 -0.150 0.000 0.658 54 A CB 0.588 19.596 19.000 0.013 0.000 1.285 54 A HN 0.032 nan 8.150 nan 0.000 0.427 55 F N -0.024 119.926 119.950 -0.001 0.000 2.540 55 F HA 0.630 5.156 4.527 -0.000 0.000 0.317 55 F C 0.873 176.641 175.800 -0.054 0.000 1.104 55 F CA -0.186 57.804 58.000 -0.016 0.000 0.913 55 F CB 2.781 41.775 39.000 -0.010 0.000 1.170 55 F HN 0.827 nan 8.300 nan 0.000 0.450 56 G N 1.559 110.447 108.800 0.148 0.000 2.379 56 G HA2 0.642 4.601 3.960 -0.000 0.000 0.327 56 G HA3 0.642 4.601 3.960 -0.000 0.000 0.327 56 G C -1.334 173.602 174.900 0.060 0.000 1.145 56 G CA -0.763 44.360 45.100 0.040 0.000 0.905 56 G HN 0.696 nan 8.290 nan 0.000 0.466 57 V N -0.750 119.163 119.914 -0.002 0.000 3.078 57 V HA 0.845 4.965 4.120 -0.000 0.000 0.311 57 V C 0.786 176.870 176.094 -0.017 0.000 1.138 57 V CA -0.244 62.053 62.300 -0.005 0.000 1.007 57 V CB 1.319 33.102 31.823 -0.066 0.000 1.045 57 V HN 1.006 nan 8.190 nan 0.000 0.432 58 A N 1.781 124.607 122.820 0.010 0.000 1.903 58 A HA 0.355 4.674 4.320 -0.000 0.000 0.213 58 A C 1.139 178.743 177.584 0.033 0.000 1.185 58 A CA 0.673 52.731 52.037 0.035 0.000 0.628 58 A CB -0.075 18.959 19.000 0.057 0.000 0.830 58 A HN 0.857 nan 8.150 nan 0.000 0.446 59 R N -1.583 118.911 120.500 -0.011 0.000 2.744 59 R HA 0.533 4.872 4.340 -0.000 0.000 0.279 59 R C 0.105 176.315 176.300 -0.150 0.000 0.977 59 R CA -0.771 55.290 56.100 -0.065 0.000 0.906 59 R CB 1.326 31.683 30.300 0.094 0.000 1.197 59 R HN 0.155 nan 8.270 nan 0.000 0.463 60 L N 1.580 122.666 121.223 -0.229 0.000 2.064 60 L HA -0.312 4.027 4.340 -0.000 0.000 0.216 60 L C 1.662 178.456 176.870 -0.127 0.000 1.077 60 L CA 1.963 56.688 54.840 -0.192 0.000 0.766 60 L CB -0.110 41.871 42.059 -0.131 0.000 0.890 60 L HN 0.678 nan 8.230 nan 0.000 0.435 61 E N -0.528 119.635 120.200 -0.062 0.000 2.110 61 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 61 E C 2.039 178.619 176.600 -0.033 0.000 0.988 61 E CA 1.399 57.790 56.400 -0.015 0.000 0.804 61 E CB -0.114 29.597 29.700 0.018 0.000 0.745 61 E HN 0.548 nan 8.360 nan 0.000 0.458 62 E N 0.411 120.574 120.200 -0.061 0.000 2.107 62 E HA -0.107 4.242 4.350 -0.000 0.000 0.191 62 E C 2.092 178.621 176.600 -0.118 0.000 0.982 62 E CA 0.847 57.209 56.400 -0.064 0.000 0.809 62 E CB -0.135 29.536 29.700 -0.049 0.000 0.756 62 E HN 0.284 nan 8.360 nan 0.000 0.459 63 A N 1.403 124.080 122.820 -0.237 0.000 1.873 63 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 63 A C 2.216 179.698 177.584 -0.170 0.000 1.186 63 A CA 0.956 52.734 52.037 -0.432 0.000 0.616 63 A CB -0.644 17.702 19.000 -1.090 0.000 0.823 63 A HN 0.111 nan 8.150 nan 0.000 0.442 64 L N -0.611 120.599 121.223 -0.021 0.000 2.046 64 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 64 L C 2.678 179.611 176.870 0.105 0.000 1.077 64 L CA 1.125 56.084 54.840 0.197 0.000 0.747 64 L CB -0.461 41.692 42.059 0.157 0.000 0.896 64 L HN 0.262 nan 8.230 nan 0.000 0.432 65 R N 0.162 120.682 120.500 0.034 0.000 2.148 65 R HA -0.055 4.285 4.340 -0.000 0.000 0.227 65 R C 2.092 178.393 176.300 0.002 0.000 1.103 65 R CA 1.026 57.136 56.100 0.016 0.000 0.983 65 R CB -1.129 29.171 30.300 0.001 0.000 0.874 65 R HN 0.390 nan 8.270 nan 0.000 0.451 66 L N 0.411 121.627 121.223 -0.012 0.000 2.027 66 L HA -0.075 4.264 4.340 -0.000 0.000 0.206 66 L C 2.535 179.420 176.870 0.025 0.000 1.074 66 L CA 1.166 55.984 54.840 -0.037 0.000 0.745 66 L CB -0.324 41.685 42.059 -0.083 0.000 0.898 66 L HN 0.063 nan 8.230 nan 0.000 0.433 67 R N 0.173 120.741 120.500 0.112 0.000 2.096 67 R HA -0.094 4.245 4.340 -0.000 0.000 0.235 67 R C 2.249 178.588 176.300 0.066 0.000 1.127 67 R CA 1.407 57.581 56.100 0.124 0.000 0.968 67 R CB -0.847 29.568 30.300 0.191 0.000 0.861 67 R HN 0.350 nan 8.270 nan 0.000 0.440 68 A N 0.400 123.254 122.820 0.057 0.000 1.972 68 A HA -0.054 4.265 4.320 -0.000 0.000 0.219 68 A C 2.209 179.802 177.584 0.016 0.000 1.169 68 A CA 1.714 53.771 52.037 0.033 0.000 0.635 68 A CB -0.723 18.296 19.000 0.031 0.000 0.810 68 A HN 0.416 nan 8.150 nan 0.000 0.446 69 G N -2.197 106.606 108.800 0.005 0.000 2.920 69 G HA2 0.361 4.321 3.960 -0.000 0.000 0.208 69 G HA3 0.361 4.321 3.960 -0.000 0.000 0.208 69 G C 1.086 175.979 174.900 -0.012 0.000 1.159 69 G CA 0.556 45.648 45.100 -0.012 0.000 0.784 69 G HN 1.653 nan 8.290 nan 0.000 0.535 70 G N -0.578 108.224 108.800 0.003 0.000 2.159 70 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.227 70 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.227 70 G C 0.130 175.039 174.900 0.015 0.000 0.986 70 G CA -0.155 44.950 45.100 0.009 0.000 0.651 70 G HN 0.287 nan 8.290 nan 0.000 0.523 71 I N 2.046 122.622 120.570 0.010 0.000 2.471 71 I HA 0.363 4.532 4.170 -0.000 0.000 0.286 71 I C 1.700 177.867 176.117 0.082 0.000 1.079 71 I CA 1.059 62.374 61.300 0.025 0.000 1.398 71 I CB 1.422 39.385 38.000 -0.062 0.000 1.403 71 I HN 0.117 nan 8.210 nan 0.000 0.530 72 T N 3.623 118.237 114.554 0.101 0.000 3.040 72 T HA 0.108 4.458 4.350 -0.000 0.000 0.252 72 T C 1.073 175.848 174.700 0.125 0.000 1.064 72 T CA -0.185 61.971 62.100 0.094 0.000 1.110 72 T CB -0.000 68.901 68.868 0.056 0.000 0.921 72 T HN 0.231 nan 8.240 nan 0.000 0.480 73 K N 2.419 122.930 120.400 0.185 0.000 2.443 73 K HA 0.071 4.391 4.320 -0.000 0.000 0.268 73 K C -2.661 174.035 176.600 0.160 0.000 0.971 73 K CA -1.310 55.088 56.287 0.184 0.000 0.902 73 K CB -0.431 32.233 32.500 0.274 0.000 0.950 73 K HN 0.079 nan 8.250 nan 0.000 0.525 74 P HA 0.164 nan 4.420 nan 0.000 0.279 74 P C -1.103 176.185 177.300 -0.019 0.000 1.239 74 P CA -0.352 62.692 63.100 -0.093 0.000 0.789 74 P CB 0.939 32.455 31.700 -0.307 0.000 0.933 75 V N 4.597 124.520 119.914 0.016 0.000 2.487 75 V HA 0.306 4.426 4.120 -0.000 0.000 0.298 75 V C 0.051 176.114 176.094 -0.050 0.000 1.028 75 V CA -0.718 61.600 62.300 0.030 0.000 0.860 75 V CB 1.761 33.576 31.823 -0.013 0.000 0.991 75 V HN 0.442 nan 8.190 nan 0.000 0.427 76 L N 5.626 126.810 121.223 -0.064 0.000 2.265 76 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 76 L C -0.447 176.377 176.870 -0.076 0.000 1.058 76 L CA -0.434 54.368 54.840 -0.062 0.000 0.809 76 L CB 0.856 42.817 42.059 -0.163 0.000 1.179 76 L HN 0.559 nan 8.230 nan 0.000 0.429 77 L N 6.735 127.939 121.223 -0.032 0.000 2.334 77 L HA 0.129 4.469 4.340 -0.000 0.000 0.286 77 L C 1.167 178.027 176.870 -0.016 0.000 1.108 77 L CA -0.271 54.537 54.840 -0.054 0.000 0.875 77 L CB 0.789 42.833 42.059 -0.025 0.000 1.246 77 L HN 0.782 nan 8.230 nan 0.000 0.439 78 L N 1.914 123.111 121.223 -0.044 0.000 2.187 78 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 78 L C 1.586 178.474 176.870 0.031 0.000 1.100 78 L CA 1.497 56.310 54.840 -0.045 0.000 0.765 78 L CB -0.146 41.867 42.059 -0.076 0.000 0.904 78 L HN 0.670 nan 8.230 nan 0.000 0.437 79 E N -0.782 119.469 120.200 0.086 0.000 2.498 79 E HA 0.253 4.603 4.350 -0.000 0.000 0.203 79 E C 0.953 177.718 176.600 0.275 0.000 1.013 79 E CA 0.306 56.844 56.400 0.229 0.000 0.927 79 E CB 0.644 30.542 29.700 0.330 0.000 1.012 79 E HN 0.420 nan 8.360 nan 0.000 0.482 80 G N 1.952 110.811 108.800 0.100 0.000 2.642 80 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.231 80 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.231 80 G C -0.367 174.479 174.900 -0.090 0.000 1.338 80 G CA -0.257 44.857 45.100 0.023 0.000 0.883 80 G HN 0.264 nan 8.290 nan 0.000 0.570 81 F N -1.872 117.989 119.950 -0.148 0.000 2.458 81 F HA 0.805 5.331 4.527 -0.000 0.000 0.330 81 F C 0.647 176.421 175.800 -0.044 0.000 1.082 81 F CA -1.461 56.390 58.000 -0.248 0.000 0.995 81 F CB 1.001 39.939 39.000 -0.102 0.000 1.170 81 F HN 0.198 nan 8.300 nan 0.000 0.478 82 F N -0.320 119.710 119.950 0.133 0.000 2.776 82 F HA 0.235 4.762 4.527 -0.000 0.000 0.300 82 F C 0.415 176.275 175.800 0.100 0.000 1.116 82 F CA -0.323 57.708 58.000 0.051 0.000 1.375 82 F CB -0.204 38.831 39.000 0.057 0.000 1.109 82 F HN 0.522 nan 8.300 nan 0.000 0.585 83 D N -0.643 119.970 120.400 0.355 0.000 2.964 83 D HA 0.427 5.067 4.640 -0.000 0.000 0.234 83 D C 0.719 177.226 176.300 0.345 0.000 1.223 83 D CA -0.063 54.105 54.000 0.279 0.000 0.889 83 D CB 2.536 43.450 40.800 0.190 0.000 1.609 83 D HN -0.009 nan 8.370 nan 0.000 0.523 84 A N 3.785 126.769 122.820 0.274 0.000 2.019 84 A HA -0.146 4.173 4.320 -0.000 0.000 0.219 84 A C 1.731 179.353 177.584 0.063 0.000 1.164 84 A CA 1.043 53.212 52.037 0.221 0.000 0.644 84 A CB -0.167 18.930 19.000 0.161 0.000 0.805 84 A HN 0.619 nan 8.150 nan 0.000 0.449 85 R N -0.167 120.372 120.500 0.064 0.000 2.339 85 R HA -0.025 4.315 4.340 -0.000 0.000 0.199 85 R C 0.341 176.635 176.300 -0.011 0.000 1.018 85 R CA 0.836 56.947 56.100 0.018 0.000 1.036 85 R CB -0.098 30.221 30.300 0.032 0.000 0.899 85 R HN 0.440 nan 8.270 nan 0.000 0.473 86 D N 0.547 120.937 120.400 -0.017 0.000 2.333 86 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 86 D C 1.835 178.030 176.300 -0.175 0.000 0.984 86 D CA 0.370 54.338 54.000 -0.053 0.000 0.873 86 D CB 0.150 40.956 40.800 0.011 0.000 0.935 86 D HN 0.159 nan 8.370 nan 0.000 0.521 87 L N 0.988 122.028 121.223 -0.306 0.000 2.081 87 L HA -0.169 4.170 4.340 -0.000 0.000 0.212 87 L C -0.466 176.267 176.870 -0.229 0.000 1.080 87 L CA 1.534 56.144 54.840 -0.383 0.000 0.754 87 L CB -1.415 40.413 42.059 -0.386 0.000 0.893 87 L HN 0.050 nan 8.230 nan 0.000 0.433 88 P HA -0.168 nan 4.420 nan 0.000 0.216 88 P C 1.769 178.984 177.300 -0.142 0.000 1.153 88 P CA 1.607 64.628 63.100 -0.133 0.000 0.848 88 P CB -0.015 31.629 31.700 -0.094 0.000 0.787 89 T N -1.664 112.818 114.554 -0.118 0.000 2.857 89 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 89 T C 1.730 176.317 174.700 -0.189 0.000 1.048 89 T CA 0.857 62.885 62.100 -0.121 0.000 1.139 89 T CB -0.840 68.002 68.868 -0.044 0.000 0.874 89 T HN -0.103 nan 8.240 nan 0.000 0.455 90 I N 1.041 121.534 120.570 -0.127 0.000 2.315 90 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 90 I C 2.852 178.841 176.117 -0.214 0.000 1.117 90 I CA 1.287 62.541 61.300 -0.078 0.000 1.404 90 I CB -0.452 37.533 38.000 -0.025 0.000 1.071 90 I HN 0.326 nan 8.210 nan 0.000 0.419 91 S N 0.735 116.296 115.700 -0.232 0.000 2.355 91 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 91 S C 2.232 176.572 174.600 -0.433 0.000 1.031 91 S CA 1.317 59.358 58.200 -0.266 0.000 0.993 91 S CB -0.168 62.906 63.200 -0.210 0.000 0.859 91 S HN 0.437 nan 8.310 nan 0.000 0.453 92 A N 0.955 123.549 122.820 -0.378 0.000 1.930 92 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 92 A C 2.152 179.440 177.584 -0.493 0.000 1.175 92 A CA 1.228 53.029 52.037 -0.394 0.000 0.627 92 A CB -0.533 18.331 19.000 -0.227 0.000 0.815 92 A HN 0.599 nan 8.150 nan 0.000 0.443 93 Q N -1.014 118.454 119.800 -0.553 0.000 2.444 93 Q HA -0.011 4.328 4.340 -0.000 0.000 0.206 93 Q C -0.625 175.049 176.000 -0.543 0.000 0.948 93 Q CA 0.555 55.945 55.803 -0.689 0.000 0.946 93 Q CB -0.214 27.652 28.738 -1.454 0.000 1.027 93 Q HN 0.878 nan 8.270 nan 0.000 0.513 94 H N -1.330 117.539 119.070 -0.335 0.000 2.756 94 H HA -0.159 4.396 4.556 -0.001 0.000 0.315 94 H C -0.935 174.450 175.328 0.096 0.000 1.210 94 H CA 0.374 56.379 56.048 -0.072 0.000 1.150 94 H CB -2.554 27.200 29.762 -0.012 0.000 1.463 94 H HN 0.204 nan 8.280 nan 0.000 0.427 95 F N 0.334 120.365 119.950 0.135 0.000 2.394 95 F HA 0.305 4.832 4.527 -0.000 0.000 0.340 95 F C 1.386 177.345 175.800 0.265 0.000 1.105 95 F CA -0.813 57.261 58.000 0.124 0.000 1.124 95 F CB 0.897 39.927 39.000 0.050 0.000 1.145 95 F HN 0.263 nan 8.300 nan 0.000 0.505 96 H N 0.820 120.057 119.070 0.277 0.000 2.487 96 H HA 0.320 4.875 4.556 -0.000 0.000 0.333 96 H C -0.252 175.200 175.328 0.206 0.000 1.114 96 H CA -0.688 55.492 56.048 0.219 0.000 1.310 96 H CB 2.156 32.060 29.762 0.238 0.000 1.462 96 H HN 0.450 nan 8.280 nan 0.000 0.516 97 T N 0.829 115.589 114.554 0.344 0.000 2.906 97 T HA 0.579 4.928 4.350 -0.000 0.000 0.295 97 T C -0.817 174.065 174.700 0.302 0.000 1.075 97 T CA -0.594 61.677 62.100 0.286 0.000 1.005 97 T CB 1.182 70.238 68.868 0.312 0.000 1.136 97 T HN 0.716 nan 8.240 nan 0.000 0.498 98 A N 1.988 124.947 122.820 0.232 0.000 2.279 98 A HA 0.769 5.089 4.320 -0.000 0.000 0.303 98 A C -0.841 176.843 177.584 0.166 0.000 1.108 98 A CA -0.465 51.707 52.037 0.225 0.000 0.830 98 A CB 0.742 19.845 19.000 0.171 0.000 1.106 98 A HN 0.740 nan 8.150 nan 0.000 0.493 99 V N 2.127 122.140 119.914 0.166 0.000 2.488 99 V HA 0.336 4.456 4.120 -0.000 0.000 0.293 99 V C -0.159 175.998 176.094 0.104 0.000 1.027 99 V CA -0.160 62.201 62.300 0.101 0.000 0.862 99 V CB 1.098 33.071 31.823 0.250 0.000 1.008 99 V HN 1.166 nan 8.190 nan 0.000 0.428 100 H N 1.945 121.041 119.070 0.043 0.000 3.241 100 H HA 0.389 4.944 4.556 -0.000 0.000 0.260 100 H C 0.304 175.564 175.328 -0.114 0.000 1.084 100 H CA -0.014 55.971 56.048 -0.104 0.000 1.203 100 H CB 0.310 30.027 29.762 -0.075 0.000 1.524 100 H HN 0.606 nan 8.280 nan 0.000 0.521 101 N N -0.561 118.168 118.700 0.048 0.000 2.629 101 N HA 0.107 4.846 4.740 -0.000 0.000 0.279 101 N C 0.749 176.443 175.510 0.306 0.000 1.344 101 N CA -0.633 52.529 53.050 0.186 0.000 0.789 101 N CB 1.496 40.068 38.487 0.141 0.000 1.508 101 N HN -0.004 nan 8.380 nan 0.000 0.516 102 E N 0.207 120.556 120.200 0.248 0.000 2.058 102 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 102 E C 0.905 177.540 176.600 0.058 0.000 0.997 102 E CA 1.793 58.286 56.400 0.155 0.000 0.801 102 E CB -0.171 29.596 29.700 0.112 0.000 0.746 102 E HN 0.680 nan 8.360 nan 0.000 0.450 103 E N 0.364 120.588 120.200 0.039 0.000 2.070 103 E HA -0.231 4.118 4.350 -0.000 0.000 0.197 103 E C 2.259 178.860 176.600 0.001 0.000 1.004 103 E CA 1.855 58.265 56.400 0.017 0.000 0.805 103 E CB -0.202 29.503 29.700 0.008 0.000 0.744 103 E HN 0.410 nan 8.360 nan 0.000 0.451 104 Q N -0.224 119.510 119.800 -0.111 0.000 2.050 104 Q HA -0.159 4.180 4.340 -0.000 0.000 0.202 104 Q C 2.266 178.322 176.000 0.094 0.000 0.980 104 Q CA 1.132 56.820 55.803 -0.192 0.000 0.840 104 Q CB -0.232 28.169 28.738 -0.561 0.000 0.898 104 Q HN 0.207 nan 8.270 nan 0.000 0.424 105 L N 0.833 122.061 121.223 0.008 0.000 2.017 105 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 105 L C 2.179 179.008 176.870 -0.068 0.000 1.073 105 L CA 2.194 56.971 54.840 -0.106 0.000 0.745 105 L CB -0.972 40.815 42.059 -0.453 0.000 0.894 105 L HN 0.126 nan 8.230 nan 0.000 0.432 106 A N -0.511 122.285 122.820 -0.040 0.000 1.972 106 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 106 A C 2.438 180.034 177.584 0.020 0.000 1.169 106 A CA 1.769 53.794 52.037 -0.019 0.000 0.635 106 A CB -1.101 17.898 19.000 -0.002 0.000 0.810 106 A HN 0.602 nan 8.150 nan 0.000 0.446 107 A N -0.289 122.579 122.820 0.081 0.000 1.898 107 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 107 A C 2.088 179.711 177.584 0.064 0.000 1.181 107 A CA 1.434 53.540 52.037 0.115 0.000 0.620 107 A CB -0.541 18.619 19.000 0.267 0.000 0.819 107 A HN 0.464 nan 8.150 nan 0.000 0.442 108 L N -0.638 120.635 121.223 0.083 0.000 2.291 108 L HA -0.132 4.208 4.340 -0.000 0.000 0.214 108 L C 2.355 179.205 176.870 -0.034 0.000 1.120 108 L CA 1.113 55.960 54.840 0.011 0.000 0.799 108 L CB -0.411 41.670 42.059 0.038 0.000 0.925 108 L HN 0.455 nan 8.230 nan 0.000 0.446 109 E N 0.246 120.423 120.200 -0.037 0.000 2.152 109 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 109 E C 1.367 177.943 176.600 -0.040 0.000 0.983 109 E CA 1.156 57.524 56.400 -0.053 0.000 0.818 109 E CB 0.139 29.800 29.700 -0.064 0.000 0.758 109 E HN 0.606 nan 8.360 nan 0.000 0.467 110 E N 0.302 120.486 120.200 -0.027 0.000 2.583 110 E HA 0.322 4.671 4.350 -0.000 0.000 0.213 110 E C 0.434 177.018 176.600 -0.026 0.000 0.989 110 E CA -0.221 56.164 56.400 -0.024 0.000 0.991 110 E CB 0.629 30.321 29.700 -0.014 0.000 1.040 110 E HN 0.019 nan 8.360 nan 0.000 0.481 114 D N 0.439 120.792 120.400 -0.078 0.000 2.264 114 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 114 D C -0.066 176.195 176.300 -0.065 0.000 0.966 114 D CA 1.350 55.312 54.000 -0.065 0.000 0.864 114 D CB 0.475 41.238 40.800 -0.063 0.000 0.933 114 D HN 0.500 nan 8.370 nan 0.000 0.499 115 E N -0.121 120.027 120.200 -0.086 0.000 2.356 115 E HA 0.308 4.658 4.350 -0.000 0.000 0.275 115 E C -2.526 174.019 176.600 -0.091 0.000 0.904 115 E CA -1.874 54.479 56.400 -0.079 0.000 0.757 115 E CB 3.113 32.758 29.700 -0.092 0.000 1.232 115 E HN -0.098 nan 8.360 nan 0.000 0.442 116 P HA 0.096 nan 4.420 nan 0.000 0.274 116 P C -0.580 176.668 177.300 -0.087 0.000 1.246 116 P CA -0.420 62.631 63.100 -0.082 0.000 0.795 116 P CB 0.815 32.471 31.700 -0.074 0.000 1.006 117 V N -2.843 117.017 119.914 -0.091 0.000 2.628 117 V HA 0.502 4.621 4.120 -0.000 0.000 0.306 117 V C -0.002 176.030 176.094 -0.102 0.000 1.045 117 V CA -0.600 61.653 62.300 -0.078 0.000 0.905 117 V CB 1.196 32.979 31.823 -0.067 0.000 0.997 117 V HN 0.426 nan 8.190 nan 0.000 0.436 118 T N 3.902 118.360 114.554 -0.161 0.000 2.814 118 T HA 0.526 4.875 4.350 -0.000 0.000 0.297 118 T C -0.147 174.464 174.700 -0.149 0.000 0.956 118 T CA 0.150 62.068 62.100 -0.304 0.000 1.123 118 T CB 0.884 69.280 68.868 -0.787 0.000 0.902 118 T HN 0.702 nan 8.240 nan 0.000 0.528 119 V N 3.740 123.562 119.914 -0.153 0.000 2.864 119 V HA 0.545 4.665 4.120 -0.000 0.000 0.314 119 V C -1.233 174.805 176.094 -0.093 0.000 1.073 119 V CA -0.995 61.301 62.300 -0.007 0.000 0.956 119 V CB 2.233 34.064 31.823 0.014 0.000 1.023 119 V HN 0.917 nan 8.190 nan 0.000 0.435 120 W N 3.940 125.263 121.300 0.037 0.000 2.463 120 W HA 0.623 5.283 4.660 -0.000 0.000 0.316 120 W C 0.247 176.828 176.519 0.103 0.000 1.004 120 W CA -0.358 57.020 57.345 0.054 0.000 1.309 120 W CB 1.622 31.099 29.460 0.028 0.000 1.288 120 W HN 0.483 nan 8.180 nan 0.000 0.423 124 D N 2.161 122.484 120.400 -0.127 0.000 2.365 124 D HA 0.414 5.054 4.640 -0.000 0.000 0.237 124 D C 0.784 177.012 176.300 -0.119 0.000 1.190 124 D CA 0.655 54.585 54.000 -0.117 0.000 0.867 124 D CB 1.169 41.914 40.800 -0.092 0.000 1.050 124 D HN 0.654 nan 8.370 nan 0.000 0.491 125 T N 0.381 114.870 114.554 -0.109 0.000 3.092 125 T HA 0.457 4.806 4.350 -0.000 0.000 0.258 125 T C 1.182 175.803 174.700 -0.131 0.000 1.031 125 T CA 0.141 62.202 62.100 -0.066 0.000 0.925 125 T CB 0.582 69.474 68.868 0.039 0.000 1.036 125 T HN 0.452 nan 8.240 nan 0.000 0.544 126 G N 1.141 109.747 108.800 -0.323 0.000 3.465 126 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 126 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 126 G C 0.709 175.279 174.900 -0.550 0.000 0.984 126 G CA 0.215 45.052 45.100 -0.438 0.000 0.864 126 G HN 0.320 nan 8.290 nan 0.000 0.485 127 M N 0.862 120.253 119.600 -0.348 0.000 2.229 127 M HA 0.168 4.648 4.480 -0.000 0.000 0.264 127 M C 1.150 177.358 176.300 -0.154 0.000 1.063 127 M CA 1.858 57.040 55.300 -0.196 0.000 1.114 127 M CB -0.453 32.087 32.600 -0.100 0.000 1.387 127 M HN 0.352 nan 8.290 nan 0.000 0.420 128 H N -0.400 118.650 119.070 -0.035 0.000 2.770 128 H HA -0.211 4.345 4.556 -0.001 0.000 0.309 128 H C 0.942 176.237 175.328 -0.055 0.000 1.206 128 H CA 1.290 57.311 56.048 -0.045 0.000 1.147 128 H CB -1.604 28.135 29.762 -0.038 0.000 1.422 128 H HN 0.606 nan 8.280 nan 0.000 0.420 129 R N -0.421 120.074 120.500 -0.008 0.000 2.055 129 R HA 0.402 4.742 4.340 -0.000 0.000 0.190 129 R C 0.280 176.518 176.300 -0.102 0.000 1.443 129 R CA 0.129 56.205 56.100 -0.041 0.000 1.188 129 R CB 0.888 31.164 30.300 -0.040 0.000 1.068 129 R HN 0.129 nan 8.270 nan 0.000 0.475 130 L N 0.101 121.240 121.223 -0.140 0.000 2.323 130 L HA 0.629 4.969 4.340 -0.000 0.000 0.265 130 L C -0.588 176.178 176.870 -0.174 0.000 1.012 130 L CA -0.446 54.236 54.840 -0.263 0.000 0.820 130 L CB 2.294 44.129 42.059 -0.373 0.000 1.334 130 L HN 0.719 nan 8.230 nan 0.000 0.427 131 G N 0.467 109.168 108.800 -0.163 0.000 2.484 131 G HA2 0.000 3.960 3.960 -0.000 0.000 0.685 131 G HA3 0.000 3.960 3.960 -0.000 0.000 0.685 131 G C -1.404 173.407 174.900 -0.149 0.000 1.294 131 G CA -1.051 43.989 45.100 -0.101 0.000 0.879 131 G HN 0.378 nan 8.290 nan 0.000 0.646 132 V N 1.910 121.668 119.914 -0.260 0.000 2.530 132 V HA 0.398 4.517 4.120 -0.000 0.000 0.282 132 V C 1.337 177.293 176.094 -0.229 0.000 1.048 132 V CA -0.302 61.795 62.300 -0.338 0.000 0.997 132 V CB 1.093 32.532 31.823 -0.639 0.000 0.987 132 V HN 0.745 nan 8.190 nan 0.000 0.477 133 R N 4.983 125.398 120.500 -0.142 0.000 2.594 133 R HA 0.157 4.497 4.340 -0.000 0.000 0.272 133 R C -1.534 174.696 176.300 -0.116 0.000 1.074 133 R CA -1.277 54.772 56.100 -0.085 0.000 1.105 133 R CB 0.187 30.474 30.300 -0.023 0.000 1.008 133 R HN 0.452 nan 8.270 nan 0.000 0.472 134 P HA -0.287 nan 4.420 nan 0.000 0.217 134 P C 0.629 177.900 177.300 -0.049 0.000 1.162 134 P CA 1.444 64.482 63.100 -0.104 0.000 0.901 134 P CB 0.151 31.828 31.700 -0.039 0.000 0.793 135 E N -0.703 119.489 120.200 -0.013 0.000 2.147 135 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 135 E C 1.810 178.427 176.600 0.028 0.000 1.005 135 E CA 1.515 57.923 56.400 0.013 0.000 0.810 135 E CB -0.488 29.220 29.700 0.014 0.000 0.736 135 E HN 0.409 nan 8.360 nan 0.000 0.460 136 Q N -0.921 118.887 119.800 0.014 0.000 2.352 136 Q HA 0.244 4.584 4.340 -0.000 0.000 0.212 136 Q C 1.697 177.749 176.000 0.087 0.000 0.888 136 Q CA 0.668 56.505 55.803 0.055 0.000 0.934 136 Q CB 0.403 29.167 28.738 0.043 0.000 1.093 136 Q HN 0.253 nan 8.270 nan 0.000 0.523 137 A N 0.508 123.322 122.820 -0.009 0.000 1.933 137 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 137 A C 1.969 179.729 177.584 0.294 0.000 1.175 137 A CA 1.715 53.724 52.037 -0.047 0.000 0.628 137 A CB -0.226 18.457 19.000 -0.529 0.000 0.814 137 A HN 0.266 nan 8.150 nan 0.000 0.444 138 E N 0.063 120.455 120.200 0.320 0.000 2.072 138 E HA 0.008 4.357 4.350 -0.000 0.000 0.191 138 E C 2.048 178.870 176.600 0.371 0.000 0.985 138 E CA 1.381 58.018 56.400 0.395 0.000 0.801 138 E CB -0.385 29.457 29.700 0.236 0.000 0.750 138 E HN 0.474 nan 8.360 nan 0.000 0.452 139 A N -0.287 122.703 122.820 0.282 0.000 1.897 139 A HA -0.098 4.221 4.320 -0.000 0.000 0.215 139 A C 2.145 179.903 177.584 0.291 0.000 1.181 139 A CA 1.182 53.365 52.037 0.245 0.000 0.620 139 A CB -0.873 18.228 19.000 0.167 0.000 0.821 139 A HN 0.415 nan 8.150 nan 0.000 0.443 140 F N -0.852 119.199 119.950 0.168 0.000 2.102 140 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 140 F C 2.160 178.058 175.800 0.163 0.000 1.105 140 F CA 1.947 60.027 58.000 0.133 0.000 1.239 140 F CB -0.580 38.482 39.000 0.103 0.000 0.991 140 F HN 0.396 nan 8.300 nan 0.000 0.474 141 Y N -0.117 120.457 120.300 0.456 0.000 2.128 141 Y HA -0.325 4.224 4.550 -0.001 0.000 0.284 141 Y C 2.754 178.750 175.900 0.161 0.000 1.154 141 Y CA 2.432 60.745 58.100 0.354 0.000 1.149 141 Y CB -1.088 37.642 38.460 0.450 0.000 0.976 141 Y HN 0.270 nan 8.280 nan 0.000 0.505 142 H N 0.245 119.460 119.070 0.241 0.000 2.422 142 H HA -0.099 4.457 4.556 -0.001 0.000 0.298 142 H C 2.187 177.474 175.328 -0.068 0.000 1.098 142 H CA 1.943 58.038 56.048 0.079 0.000 1.315 142 H CB -0.038 29.800 29.762 0.127 0.000 1.382 142 H HN 0.276 nan 8.280 nan 0.000 0.523 143 R N -0.271 120.170 120.500 -0.098 0.000 2.120 143 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 143 R C 2.297 178.428 176.300 -0.280 0.000 1.123 143 R CA 1.352 57.340 56.100 -0.188 0.000 0.975 143 R CB -0.216 29.969 30.300 -0.191 0.000 0.866 143 R HN 0.382 nan 8.270 nan 0.000 0.446 144 L N 0.398 121.430 121.223 -0.318 0.000 2.156 144 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 144 L C 2.267 178.932 176.870 -0.341 0.000 1.095 144 L CA 1.366 56.024 54.840 -0.304 0.000 0.770 144 L CB -0.494 41.402 42.059 -0.271 0.000 0.914 144 L HN 0.297 nan 8.230 nan 0.000 0.439 145 T N -4.053 110.228 114.554 -0.455 0.000 3.118 145 T HA -0.063 4.286 4.350 -0.000 0.000 0.260 145 T C 1.550 176.064 174.700 -0.310 0.000 1.139 145 T CA 0.406 62.274 62.100 -0.387 0.000 1.085 145 T CB 0.014 68.643 68.868 -0.398 0.000 0.934 145 T HN 0.184 nan 8.240 nan 0.000 0.518 146 Q N -0.133 119.473 119.800 -0.323 0.000 2.282 146 Q HA 0.297 4.636 4.340 -0.000 0.000 0.206 146 Q C 0.385 176.289 176.000 -0.160 0.000 0.878 146 Q CA -0.172 55.494 55.803 -0.229 0.000 0.944 146 Q CB -0.155 28.446 28.738 -0.228 0.000 1.100 146 Q HN 0.520 nan 8.270 nan 0.000 0.509 147 C N 2.088 121.288 119.300 -0.167 0.000 2.527 147 C HA 0.214 4.673 4.460 -0.000 0.000 0.396 147 C C 1.704 176.628 174.990 -0.109 0.000 1.289 147 C CA -0.485 58.456 59.018 -0.128 0.000 2.047 147 C CB 0.585 28.248 27.740 -0.129 0.000 2.568 147 C HN 0.266 nan 8.230 nan 0.000 0.573 148 K N 2.094 122.441 120.400 -0.088 0.000 2.305 148 K HA 0.011 4.331 4.320 -0.000 0.000 0.199 148 K C 1.154 177.708 176.600 -0.077 0.000 1.047 148 K CA 0.829 57.071 56.287 -0.076 0.000 0.976 148 K CB -0.069 32.394 32.500 -0.062 0.000 0.765 148 K HN 0.603 nan 8.250 nan 0.000 0.474 149 N N 0.707 119.358 118.700 -0.081 0.000 2.412 149 N HA -0.019 4.721 4.740 -0.000 0.000 0.184 149 N C -0.116 175.341 175.510 -0.089 0.000 1.101 149 N CA 0.194 53.194 53.050 -0.083 0.000 0.881 149 N CB 0.629 39.067 38.487 -0.082 0.000 0.969 149 N HN -0.126 nan 8.380 nan 0.000 0.459 150 V N 1.539 121.395 119.914 -0.097 0.000 2.398 150 V HA 0.237 4.356 4.120 -0.000 0.000 0.286 150 V C 0.585 176.610 176.094 -0.115 0.000 1.026 150 V CA -0.926 61.311 62.300 -0.106 0.000 0.868 150 V CB 2.083 33.834 31.823 -0.121 0.000 0.982 150 V HN 0.015 nan 8.190 nan 0.000 0.443 151 R N 4.439 124.868 120.500 -0.119 0.000 2.288 151 R HA 0.192 4.532 4.340 -0.000 0.000 0.330 151 R C -0.061 176.156 176.300 -0.139 0.000 1.069 151 R CA -0.498 55.533 56.100 -0.116 0.000 0.941 151 R CB 0.386 30.617 30.300 -0.114 0.000 0.998 151 R HN 0.649 nan 8.270 nan 0.000 0.452 152 Q N 4.435 124.162 119.800 -0.122 0.000 2.373 152 Q HA 0.208 4.547 4.340 -0.000 0.000 0.255 152 Q C -1.770 174.160 176.000 -0.116 0.000 0.980 152 Q CA -1.299 54.428 55.803 -0.127 0.000 0.882 152 Q CB 0.548 29.222 28.738 -0.107 0.000 1.249 152 Q HN 0.608 nan 8.270 nan 0.000 0.438 153 P HA 0.241 nan 4.420 nan 0.000 0.278 153 P C -0.655 176.534 177.300 -0.184 0.000 1.258 153 P CA -0.556 62.467 63.100 -0.128 0.000 0.811 153 P CB 0.805 32.453 31.700 -0.086 0.000 1.063 154 V N 2.879 122.687 119.914 -0.177 0.000 2.508 154 V HA 0.073 4.193 4.120 -0.000 0.000 0.281 154 V C 0.877 176.882 176.094 -0.148 0.000 1.041 154 V CA -0.249 61.934 62.300 -0.196 0.000 1.016 154 V CB -0.364 31.278 31.823 -0.302 0.000 0.984 154 V HN 0.526 nan 8.190 nan 0.000 0.478 155 N N 4.618 123.112 118.700 -0.342 0.000 2.493 155 N HA 0.575 5.315 4.740 -0.000 0.000 0.275 155 N C -0.604 174.852 175.510 -0.090 0.000 1.186 155 N CA -0.374 52.365 53.050 -0.518 0.000 0.978 155 N CB 2.079 39.596 38.487 -1.616 0.000 1.184 155 N HN 0.476 nan 8.380 nan 0.000 0.487 156 I N 0.688 121.326 120.570 0.114 0.000 2.436 156 I HA 0.336 4.505 4.170 -0.000 0.000 0.289 156 I C -0.332 176.176 176.117 0.651 0.000 1.010 156 I CA -0.838 60.681 61.300 0.364 0.000 1.098 156 I CB 2.061 40.172 38.000 0.184 0.000 1.266 156 I HN 0.021 nan 8.210 nan 0.000 0.434 157 V N 5.009 125.276 119.914 0.589 0.000 2.914 157 V HA 0.816 4.936 4.120 -0.000 0.000 0.314 157 V C -0.697 175.566 176.094 0.282 0.000 1.084 157 V CA 0.016 62.571 62.300 0.426 0.000 0.963 157 V CB 2.393 34.341 31.823 0.209 0.000 1.025 157 V HN 0.839 nan 8.190 nan 0.000 0.432 158 S N 2.636 118.382 115.700 0.077 0.000 2.615 158 S HA 0.682 5.151 4.470 -0.000 0.000 0.269 158 S C -2.059 172.441 174.600 -0.166 0.000 1.161 158 S CA -0.458 57.719 58.200 -0.038 0.000 0.817 158 S CB 1.655 64.842 63.200 -0.021 0.000 1.131 158 S HN 1.099 nan 8.310 nan 0.000 0.467 159 H N 0.248 119.135 119.070 -0.306 0.000 2.894 159 H HA 0.582 5.138 4.556 -0.001 0.000 0.367 159 H C -1.475 173.688 175.328 -0.275 0.000 1.144 159 H CA -0.588 55.267 56.048 -0.322 0.000 1.180 159 H CB 0.820 30.487 29.762 -0.158 0.000 1.758 159 H HN 0.505 nan 8.280 nan 0.000 0.541 160 F N 2.239 121.904 119.950 -0.475 0.000 2.399 160 F HA 0.372 4.898 4.527 -0.001 0.000 0.342 160 F C 1.277 176.817 175.800 -0.434 0.000 1.106 160 F CA 0.109 57.860 58.000 -0.414 0.000 1.196 160 F CB 1.385 40.160 39.000 -0.374 0.000 1.163 160 F HN 0.729 nan 8.300 nan 0.000 0.547 161 A N 2.917 125.708 122.820 -0.048 0.000 2.115 161 A HA 0.222 4.542 4.320 -0.000 0.000 0.211 161 A C 1.019 178.560 177.584 -0.071 0.000 1.169 161 A CA 0.168 52.154 52.037 -0.085 0.000 0.787 161 A CB 0.142 19.102 19.000 -0.067 0.000 0.858 161 A HN 0.809 nan 8.150 nan 0.000 0.474 162 R N -1.157 119.296 120.500 -0.077 0.000 2.579 162 R HA 0.329 4.668 4.340 -0.000 0.000 0.386 162 R C 0.781 177.041 176.300 -0.067 0.000 1.065 162 R CA 0.468 56.532 56.100 -0.060 0.000 1.143 162 R CB 0.412 30.683 30.300 -0.048 0.000 1.357 162 R HN 0.257 nan 8.270 nan 0.000 0.644 163 A N 1.281 124.050 122.820 -0.084 0.000 2.121 163 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 163 A C 1.473 179.206 177.584 0.248 0.000 1.154 163 A CA 1.432 53.462 52.037 -0.012 0.000 0.679 163 A CB -0.109 18.860 19.000 -0.050 0.000 0.795 163 A HN 0.438 nan 8.150 nan 0.000 0.458 164 D N -0.154 120.321 120.400 0.126 0.000 2.328 164 D HA -0.019 4.621 4.640 -0.000 0.000 0.226 164 D C -0.020 176.333 176.300 0.088 0.000 1.066 164 D CA 0.264 54.331 54.000 0.111 0.000 0.861 164 D CB -0.249 40.605 40.800 0.090 0.000 0.912 164 D HN 0.539 nan 8.370 nan 0.000 0.521 165 E N 1.373 121.633 120.200 0.101 0.000 3.303 165 E HA 0.134 4.484 4.350 -0.000 0.000 0.215 165 E C -1.807 174.867 176.600 0.124 0.000 1.181 165 E CA -1.606 54.840 56.400 0.077 0.000 0.998 165 E CB 1.485 31.212 29.700 0.046 0.000 1.312 165 E HN 0.068 nan 8.360 nan 0.000 0.412 166 P HA -0.216 nan 4.420 nan 0.000 0.220 166 P C 0.734 178.085 177.300 0.085 0.000 1.144 166 P CA 1.124 64.279 63.100 0.092 0.000 0.800 166 P CB 0.319 31.928 31.700 -0.153 0.000 0.772 167 K N -0.532 119.899 120.400 0.051 0.000 2.296 167 K HA 0.014 4.334 4.320 -0.000 0.000 0.200 167 K C 1.267 177.896 176.600 0.048 0.000 1.048 167 K CA 0.500 56.809 56.287 0.037 0.000 0.966 167 K CB -0.319 32.191 32.500 0.017 0.000 0.754 167 K HN 0.348 nan 8.250 nan 0.000 0.466 168 C N -0.771 118.563 119.300 0.056 0.000 2.405 168 C HA 0.574 5.034 4.460 -0.000 0.000 0.365 168 C C 1.493 176.511 174.990 0.046 0.000 1.233 168 C CA -1.130 57.911 59.018 0.038 0.000 2.230 168 C CB 0.656 28.409 27.740 0.021 0.000 2.443 168 C HN 0.398 nan 8.230 nan 0.000 0.556 169 G N 1.087 109.903 108.800 0.026 0.000 3.332 169 G HA2 0.374 4.334 3.960 -0.000 0.000 0.242 169 G HA3 0.374 4.334 3.960 -0.000 0.000 0.242 169 G C 1.138 176.015 174.900 -0.039 0.000 1.276 169 G CA 0.586 45.695 45.100 0.014 0.000 0.988 169 G HN 1.295 nan 8.290 nan 0.000 0.517 170 A N 0.512 123.295 122.820 -0.062 0.000 1.858 170 A HA -0.057 4.262 4.320 -0.000 0.000 0.216 170 A C 2.523 179.981 177.584 -0.209 0.000 1.190 170 A CA 2.308 54.284 52.037 -0.102 0.000 0.617 170 A CB -0.800 18.146 19.000 -0.091 0.000 0.827 170 A HN 0.291 nan 8.150 nan 0.000 0.443 171 T N 0.083 114.383 114.554 -0.423 0.000 2.746 171 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 171 T C 1.769 176.093 174.700 -0.626 0.000 1.039 171 T CA 1.839 63.406 62.100 -0.888 0.000 1.142 171 T CB -0.306 67.430 68.868 -1.887 0.000 0.866 171 T HN 0.606 nan 8.240 nan 0.000 0.444 172 E N 1.065 121.029 120.200 -0.394 0.000 2.153 172 E HA -0.044 4.305 4.350 -0.000 0.000 0.194 172 E C 2.221 178.789 176.600 -0.053 0.000 0.988 172 E CA 0.902 57.211 56.400 -0.151 0.000 0.811 172 E CB -0.108 29.584 29.700 -0.013 0.000 0.746 172 E HN 0.444 nan 8.360 nan 0.000 0.466 173 K N 0.370 120.737 120.400 -0.055 0.000 2.062 173 K HA -0.091 4.228 4.320 -0.000 0.000 0.205 173 K C 2.210 178.827 176.600 0.029 0.000 1.051 173 K CA 1.094 57.380 56.287 -0.002 0.000 0.941 173 K CB -0.039 32.457 32.500 -0.007 0.000 0.719 173 K HN 0.162 nan 8.250 nan 0.000 0.440 174 Q N 0.390 120.204 119.800 0.023 0.000 2.079 174 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 174 Q C 2.038 178.153 176.000 0.190 0.000 0.974 174 Q CA 0.822 56.685 55.803 0.101 0.000 0.840 174 Q CB -0.056 28.786 28.738 0.173 0.000 0.898 174 Q HN 0.132 nan 8.270 nan 0.000 0.430 175 L N 0.695 122.035 121.223 0.194 0.000 2.083 175 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 175 L C 2.256 179.282 176.870 0.259 0.000 1.083 175 L CA 1.837 56.841 54.840 0.274 0.000 0.752 175 L CB -1.225 40.941 42.059 0.179 0.000 0.899 175 L HN 0.138 nan 8.230 nan 0.000 0.433 176 A N -0.545 122.370 122.820 0.159 0.000 1.902 176 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 176 A C 2.291 179.957 177.584 0.138 0.000 1.181 176 A CA 1.903 54.019 52.037 0.132 0.000 0.623 176 A CB -0.646 18.405 19.000 0.084 0.000 0.818 176 A HN 0.415 nan 8.150 nan 0.000 0.443 177 I N -2.167 118.485 120.570 0.137 0.000 2.315 177 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 177 I C 2.332 178.551 176.117 0.169 0.000 1.117 177 I CA 1.231 62.604 61.300 0.122 0.000 1.404 177 I CB -0.321 37.730 38.000 0.086 0.000 1.071 177 I HN 0.408 nan 8.210 nan 0.000 0.419 178 F N 2.299 122.286 119.950 0.061 0.000 2.102 178 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 178 F C 2.411 178.245 175.800 0.057 0.000 1.105 178 F CA 1.713 59.746 58.000 0.055 0.000 1.239 178 F CB -0.409 38.611 39.000 0.033 0.000 0.991 178 F HN 0.068 nan 8.300 nan 0.000 0.474 179 N N -0.250 118.565 118.700 0.192 0.000 2.120 179 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 179 N C 1.804 177.309 175.510 -0.008 0.000 1.024 179 N CA 2.053 55.150 53.050 0.078 0.000 0.852 179 N CB -0.863 37.738 38.487 0.190 0.000 1.003 179 N HN 0.307 nan 8.380 nan 0.000 0.424 180 T N 0.804 115.381 114.554 0.039 0.000 2.746 180 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 180 T C 1.667 176.362 174.700 -0.008 0.000 1.039 180 T CA 0.796 62.909 62.100 0.022 0.000 1.142 180 T CB -0.399 68.501 68.868 0.054 0.000 0.866 180 T HN 0.273 nan 8.240 nan 0.000 0.444 181 F N 0.822 120.671 119.950 -0.168 0.000 2.259 181 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 181 F C 2.079 177.684 175.800 -0.326 0.000 1.088 181 F CA 0.608 58.471 58.000 -0.229 0.000 1.358 181 F CB -0.194 38.668 39.000 -0.229 0.000 1.040 181 F HN 0.129 nan 8.300 nan 0.000 0.505 182 C N 1.033 120.055 119.300 -0.463 0.000 2.481 182 C HA 0.007 4.467 4.460 -0.000 0.000 0.275 182 C C 0.780 175.524 174.990 -0.409 0.000 1.419 182 C CA -0.250 58.424 59.018 -0.573 0.000 1.773 182 C CB -1.667 25.727 27.740 -0.577 0.000 1.862 182 C HN 0.313 nan 8.230 nan 0.000 0.530 183 E N 0.595 120.621 120.200 -0.289 0.000 2.558 183 E HA 0.275 4.625 4.350 -0.000 0.000 0.255 183 E C 1.298 177.766 176.600 -0.221 0.000 0.968 183 E CA 0.859 57.145 56.400 -0.190 0.000 0.939 183 E CB 0.004 29.629 29.700 -0.124 0.000 0.921 183 E HN 0.566 nan 8.360 nan 0.000 0.477 184 G N 3.224 111.929 108.800 -0.158 0.000 2.189 184 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.267 184 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.267 184 G C 0.021 174.820 174.900 -0.169 0.000 0.975 184 G CA 0.409 45.425 45.100 -0.140 0.000 0.644 184 G HN 0.437 nan 8.290 nan 0.000 0.537 185 K N 1.196 121.452 120.400 -0.240 0.000 2.138 185 K HA 0.535 4.854 4.320 -0.000 0.000 0.263 185 K C -1.648 174.871 176.600 -0.134 0.000 0.965 185 K CA -1.501 54.644 56.287 -0.236 0.000 0.868 185 K CB 2.127 34.344 32.500 -0.472 0.000 1.083 185 K HN 0.163 nan 8.250 nan 0.000 0.443 186 P HA 0.281 nan 4.420 nan 0.000 0.312 186 P C -0.216 177.057 177.300 -0.044 0.000 1.308 186 P CA -0.217 62.859 63.100 -0.039 0.000 0.743 186 P CB 0.315 32.002 31.700 -0.021 0.000 1.364 187 G N -0.661 108.110 108.800 -0.049 0.000 2.767 187 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.686 187 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.686 187 G C -0.506 174.347 174.900 -0.078 0.000 1.213 187 G CA -0.762 44.279 45.100 -0.100 0.000 0.803 187 G HN 0.619 nan 8.290 nan 0.000 0.603 188 Q N 0.775 120.498 119.800 -0.129 0.000 2.432 188 Q HA 0.326 4.665 4.340 -0.000 0.000 0.264 188 Q C 0.943 177.025 176.000 0.137 0.000 1.035 188 Q CA 0.483 56.319 55.803 0.056 0.000 0.908 188 Q CB 0.688 29.469 28.738 0.072 0.000 1.280 188 Q HN 0.639 nan 8.270 nan 0.000 0.455 189 R N 0.312 121.048 120.500 0.393 0.000 2.599 189 R HA 0.593 4.933 4.340 -0.000 0.000 0.295 189 R C -0.734 175.959 176.300 0.655 0.000 0.963 189 R CA -0.497 55.877 56.100 0.457 0.000 0.883 189 R CB 1.996 32.367 30.300 0.119 0.000 1.171 189 R HN 0.525 nan 8.270 nan 0.000 0.450 190 S N 2.606 118.689 115.700 0.638 0.000 2.603 190 S HA 0.422 4.891 4.470 -0.000 0.000 0.274 190 S C -0.551 174.044 174.600 -0.009 0.000 1.168 190 S CA -0.585 57.816 58.200 0.335 0.000 0.963 190 S CB 1.137 64.415 63.200 0.131 0.000 1.078 190 S HN 0.785 nan 8.310 nan 0.000 0.477 191 I N 3.310 123.772 120.570 -0.180 0.000 4.983 191 I HA 0.496 4.666 4.170 -0.000 0.000 0.346 191 I C 0.328 176.148 176.117 -0.494 0.000 1.261 191 I CA -0.030 60.933 61.300 -0.561 0.000 1.406 191 I CB 0.378 37.669 38.000 -1.182 0.000 1.529 191 I HN 0.683 nan 8.210 nan 0.000 0.524 192 A N 1.700 124.433 122.820 -0.144 0.000 2.301 192 A HA 0.804 5.124 4.320 -0.000 0.000 0.298 192 A C 0.137 177.775 177.584 0.090 0.000 1.185 192 A CA 0.336 52.395 52.037 0.038 0.000 0.830 192 A CB 0.602 19.731 19.000 0.215 0.000 1.112 192 A HN 0.390 nan 8.150 nan 0.000 0.508 193 A N 1.563 124.481 122.820 0.164 0.000 3.200 193 A HA 0.683 5.003 4.320 -0.000 0.000 0.208 193 A C 1.557 179.226 177.584 0.141 0.000 1.360 193 A CA 0.481 52.623 52.037 0.175 0.000 0.892 193 A CB -0.457 18.747 19.000 0.338 0.000 1.600 193 A HN 0.817 nan 8.150 nan 0.000 0.501 194 S N -0.331 115.445 115.700 0.127 0.000 2.368 194 S HA -0.159 4.310 4.470 -0.000 0.000 0.226 194 S C 1.986 176.614 174.600 0.047 0.000 1.044 194 S CA 2.116 60.345 58.200 0.048 0.000 1.062 194 S CB -0.806 62.421 63.200 0.046 0.000 0.931 194 S HN 1.020 nan 8.310 nan 0.000 0.440 195 G N 0.947 109.825 108.800 0.129 0.000 2.433 195 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.216 195 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.216 195 G C 1.481 176.551 174.900 0.283 0.000 1.186 195 G CA 0.988 46.181 45.100 0.155 0.000 0.779 195 G HN 0.583 nan 8.290 nan 0.000 0.543 196 G N 0.891 109.925 108.800 0.389 0.000 2.442 196 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 196 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 196 G C 1.775 176.937 174.900 0.436 0.000 1.141 196 G CA 0.835 46.260 45.100 0.542 0.000 0.763 196 G HN 0.457 nan 8.290 nan 0.000 0.554 197 I N 0.167 120.895 120.570 0.264 0.000 2.179 197 I HA -0.126 4.044 4.170 -0.000 0.000 0.242 197 I C 2.618 178.859 176.117 0.207 0.000 1.088 197 I CA 0.894 62.300 61.300 0.176 0.000 1.357 197 I CB -0.178 37.798 38.000 -0.040 0.000 1.051 197 I HN 0.132 nan 8.210 nan 0.000 0.409 198 L N -0.377 120.864 121.223 0.030 0.000 2.179 198 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 198 L C 2.191 179.037 176.870 -0.039 0.000 1.096 198 L CA 0.892 55.686 54.840 -0.077 0.000 0.779 198 L CB -0.180 41.619 42.059 -0.434 0.000 0.922 198 L HN 0.239 nan 8.230 nan 0.000 0.443 199 L N -2.554 118.633 121.223 -0.060 0.000 2.500 199 L HA 0.077 4.417 4.340 -0.000 0.000 0.219 199 L C -0.150 176.354 176.870 -0.609 0.000 1.057 199 L CA 0.106 54.737 54.840 -0.347 0.000 0.854 199 L CB 0.391 42.196 42.059 -0.424 0.000 1.078 199 L HN 0.210 nan 8.230 nan 0.000 0.480 200 W N 0.330 121.600 121.300 -0.050 0.000 2.433 200 W HA 0.358 5.017 4.660 -0.001 0.000 0.288 200 W C -1.878 174.501 176.519 -0.233 0.000 0.986 200 W CA -1.496 55.781 57.345 -0.113 0.000 1.680 200 W CB 0.182 29.575 29.460 -0.112 0.000 1.615 200 W HN -0.225 nan 8.180 nan 0.000 0.416 201 P HA -0.169 nan 4.420 nan 0.000 0.230 201 P C 0.622 177.469 177.300 -0.755 0.000 1.158 201 P CA 1.379 63.959 63.100 -0.867 0.000 0.769 201 P CB 0.471 31.936 31.700 -0.392 0.000 0.807 202 Q N -0.173 119.436 119.800 -0.319 0.000 2.425 202 Q HA 0.052 4.392 4.340 -0.000 0.000 0.204 202 Q C 1.731 177.475 176.000 -0.427 0.000 0.933 202 Q CA 0.821 56.467 55.803 -0.261 0.000 0.939 202 Q CB -0.335 28.359 28.738 -0.072 0.000 1.044 202 Q HN 0.279 nan 8.270 nan 0.000 0.513 203 S N -1.448 114.082 115.700 -0.283 0.000 2.577 203 S HA 0.120 4.590 4.470 -0.000 0.000 0.219 203 S C 1.017 175.483 174.600 -0.223 0.000 0.962 203 S CA -0.322 57.717 58.200 -0.269 0.000 0.921 203 S CB -0.297 63.078 63.200 0.292 0.000 0.789 203 S HN 0.415 nan 8.310 nan 0.000 0.497 204 H N 0.945 119.824 119.070 -0.318 0.000 2.326 204 H HA 0.054 4.609 4.556 -0.001 0.000 0.301 204 H C 0.467 175.817 175.328 0.037 0.000 1.081 204 H CA 0.894 56.885 56.048 -0.096 0.000 1.334 204 H CB -0.176 29.544 29.762 -0.070 0.000 1.385 204 H HN 0.338 nan 8.280 nan 0.000 0.504 205 F N 0.053 120.164 119.950 0.268 0.000 1.897 205 F HA -0.456 4.071 4.527 -0.001 0.000 0.219 205 F C 1.736 177.663 175.800 0.210 0.000 0.336 205 F CA 1.081 59.225 58.000 0.241 0.000 0.735 205 F CB -0.719 38.461 39.000 0.300 0.000 2.719 205 F HN 0.212 nan 8.300 nan 0.000 0.502 206 D N -1.753 118.967 120.400 0.534 0.000 2.162 206 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 206 D C -0.124 176.289 176.300 0.188 0.000 0.964 206 D CA 1.608 55.827 54.000 0.364 0.000 0.847 206 D CB 0.004 41.129 40.800 0.542 0.000 0.988 206 D HN 0.206 nan 8.370 nan 0.000 0.480 207 W N 0.894 122.356 121.300 0.269 0.000 2.883 207 W HA 0.399 5.058 4.660 -0.001 0.000 0.335 207 W C -0.491 176.071 176.519 0.072 0.000 1.083 207 W CA -0.942 56.492 57.345 0.148 0.000 1.233 207 W CB 1.332 30.883 29.460 0.151 0.000 1.412 207 W HN -0.345 nan 8.180 nan 0.000 0.490 208 V N 0.545 120.566 119.914 0.180 0.000 2.769 208 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 208 V C -0.270 175.856 176.094 0.054 0.000 1.058 208 V CA -1.670 60.673 62.300 0.072 0.000 0.952 208 V CB 1.982 33.767 31.823 -0.064 0.000 1.019 208 V HN 0.596 nan 8.190 nan 0.000 0.445 209 R N 3.000 123.513 120.500 0.021 0.000 2.505 209 R HA 0.398 4.737 4.340 -0.000 0.000 0.284 209 R C -2.788 173.508 176.300 -0.007 0.000 1.324 209 R CA -1.551 54.546 56.100 -0.004 0.000 1.432 209 R CB 1.174 31.451 30.300 -0.038 0.000 1.107 209 R HN 0.613 nan 8.270 nan 0.000 0.587 210 P HA 0.067 nan 4.420 nan 0.000 0.276 210 P C -0.231 176.998 177.300 -0.118 0.000 1.243 210 P CA 0.217 63.266 63.100 -0.087 0.000 0.768 210 P CB 1.965 33.580 31.700 -0.142 0.000 0.856 211 G N 2.760 111.498 108.800 -0.102 0.000 2.560 211 G HA2 0.042 4.002 3.960 -0.000 0.000 0.212 211 G HA3 0.042 4.002 3.960 -0.000 0.000 0.212 211 G C 1.161 175.842 174.900 -0.365 0.000 2.038 211 G CA -0.217 44.755 45.100 -0.215 0.000 0.728 211 G HN 0.441 nan 8.290 nan 0.000 0.784 212 I N 0.775 121.217 120.570 -0.214 0.000 2.151 212 I HA -0.135 4.034 4.170 -0.000 0.000 0.243 212 I C 2.455 178.513 176.117 -0.100 0.000 1.080 212 I CA 1.190 62.402 61.300 -0.146 0.000 1.339 212 I CB 0.069 37.865 38.000 -0.341 0.000 1.039 212 I HN 0.259 nan 8.210 nan 0.000 0.409 213 I N 0.455 120.944 120.570 -0.135 0.000 2.756 213 I HA -0.260 3.910 4.170 -0.000 0.000 0.262 213 I C 2.182 178.188 176.117 -0.185 0.000 1.225 213 I CA 0.930 62.153 61.300 -0.129 0.000 1.472 213 I CB -0.047 37.861 38.000 -0.154 0.000 1.094 213 I HN 0.372 nan 8.210 nan 0.000 0.454 214 L N 0.139 121.156 121.223 -0.343 0.000 2.191 214 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 214 L C 1.359 177.849 176.870 -0.633 0.000 1.103 214 L CA 1.667 56.192 54.840 -0.525 0.000 0.769 214 L CB -0.384 41.219 42.059 -0.760 0.000 0.908 214 L HN 0.298 nan 8.230 nan 0.000 0.438 215 Y N -0.565 119.598 120.300 -0.227 0.000 2.493 215 Y HA 0.285 4.835 4.550 -0.000 0.000 0.275 215 Y C 1.567 177.432 175.900 -0.059 0.000 1.183 215 Y CA 0.337 58.301 58.100 -0.226 0.000 1.258 215 Y CB -0.029 38.183 38.460 -0.413 0.000 1.108 215 Y HN 0.284 nan 8.280 nan 0.000 0.521 216 G N 0.635 109.450 108.800 0.024 0.000 2.176 216 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 216 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 216 G C -0.485 174.467 174.900 0.086 0.000 1.024 216 G CA 0.250 45.394 45.100 0.072 0.000 0.755 216 G HN 0.176 nan 8.290 nan 0.000 0.507 217 V N 0.012 119.962 119.914 0.060 0.000 2.604 217 V HA 0.732 4.852 4.120 -0.000 0.000 0.305 217 V C 0.721 176.821 176.094 0.011 0.000 1.043 217 V CA -0.192 62.127 62.300 0.033 0.000 0.888 217 V CB 1.868 33.689 31.823 -0.004 0.000 0.995 217 V HN 0.564 nan 8.190 nan 0.000 0.429 218 S N 5.372 121.108 115.700 0.061 0.000 2.548 218 S HA 0.316 4.786 4.470 -0.000 0.000 0.277 218 S C -1.165 173.460 174.600 0.041 0.000 1.315 218 S CA -0.954 57.304 58.200 0.097 0.000 1.050 218 S CB 1.113 64.452 63.200 0.232 0.000 0.918 218 S HN 0.719 nan 8.310 nan 0.000 0.497 219 P HA 0.153 nan 4.420 nan 0.000 0.249 219 P C -0.051 177.388 177.300 0.233 0.000 1.229 219 P CA 0.235 63.451 63.100 0.193 0.000 0.788 219 P CB 0.122 31.938 31.700 0.193 0.000 1.072 225 T N -1.807 112.772 114.554 0.042 0.000 2.807 225 T HA 0.764 5.114 4.350 -0.000 0.000 0.277 225 T C 1.423 176.215 174.700 0.153 0.000 1.006 225 T CA -0.310 61.836 62.100 0.076 0.000 1.006 225 T CB 0.800 69.688 68.868 0.033 0.000 1.274 225 T HN 1.434 nan 8.240 nan 0.000 0.569 226 G N -0.280 108.610 108.800 0.151 0.000 2.448 226 G HA2 0.099 4.059 3.960 -0.000 0.000 0.219 226 G HA3 0.099 4.059 3.960 -0.000 0.000 0.219 226 G C 1.572 176.581 174.900 0.182 0.000 1.127 226 G CA 0.648 45.878 45.100 0.217 0.000 0.766 226 G HN 1.099 nan 8.290 nan 0.000 0.552 227 A N 0.704 123.566 122.820 0.071 0.000 2.121 227 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 227 A C 1.865 179.402 177.584 -0.078 0.000 1.154 227 A CA 1.690 53.736 52.037 0.014 0.000 0.679 227 A CB -0.211 18.787 19.000 -0.004 0.000 0.795 227 A HN 0.291 nan 8.150 nan 0.000 0.458 228 D N -1.343 118.928 120.400 -0.215 0.000 2.312 228 D HA -0.013 4.627 4.640 -0.000 0.000 0.211 228 D C 0.506 176.339 176.300 -0.778 0.000 0.964 228 D CA 1.075 54.747 54.000 -0.547 0.000 0.877 228 D CB -0.122 40.179 40.800 -0.832 0.000 0.924 228 D HN 0.588 nan 8.370 nan 0.000 0.515 229 F N -1.651 118.306 119.950 0.011 0.000 2.688 229 F HA 0.349 4.875 4.527 -0.001 0.000 0.310 229 F C 1.614 177.429 175.800 0.024 0.000 1.098 229 F CA -0.228 57.778 58.000 0.010 0.000 1.228 229 F CB 0.831 39.834 39.000 0.004 0.000 1.042 229 F HN -0.077 nan 8.300 nan 0.000 0.557 230 G N 0.363 109.240 108.800 0.128 0.000 2.136 230 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 230 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 230 G C -0.120 174.934 174.900 0.256 0.000 0.989 230 G CA -0.090 45.106 45.100 0.159 0.000 0.682 230 G HN 0.346 nan 8.290 nan 0.000 0.522 231 C N 0.800 120.227 119.300 0.212 0.000 2.341 231 C HA 0.672 5.132 4.460 -0.000 0.000 0.338 231 C C 0.577 175.654 174.990 0.146 0.000 1.257 231 C CA -0.661 58.481 59.018 0.207 0.000 1.883 231 C CB 1.177 29.003 27.740 0.143 0.000 2.334 231 C HN 0.589 nan 8.230 nan 0.000 0.524 232 Q N 4.089 123.969 119.800 0.133 0.000 2.257 232 Q HA 0.325 4.665 4.340 -0.000 0.000 0.255 232 Q C -2.315 173.731 176.000 0.076 0.000 0.920 232 Q CA -1.537 54.293 55.803 0.045 0.000 0.927 232 Q CB 1.332 30.032 28.738 -0.063 0.000 1.229 232 Q HN 0.514 nan 8.270 nan 0.000 0.433 233 P HA -0.074 nan 4.420 nan 0.000 0.267 233 P C -0.011 177.379 177.300 0.150 0.000 1.205 233 P CA 0.243 63.419 63.100 0.126 0.000 0.765 233 P CB 1.075 32.848 31.700 0.121 0.000 0.828 234 V N 3.639 123.684 119.914 0.218 0.000 2.685 234 V HA 0.041 4.160 4.120 -0.000 0.000 0.244 234 V C 1.495 177.766 176.094 0.294 0.000 1.054 234 V CA 1.197 63.648 62.300 0.252 0.000 1.076 234 V CB -0.374 31.619 31.823 0.283 0.000 0.725 234 V HN 0.555 nan 8.190 nan 0.000 0.467 235 M N 0.391 120.207 119.600 0.361 0.000 2.318 235 M HA 0.418 4.898 4.480 -0.000 0.000 0.347 235 M C -0.871 175.562 176.300 0.222 0.000 1.175 235 M CA 0.270 55.712 55.300 0.236 0.000 1.075 235 M CB 1.500 34.176 32.600 0.126 0.000 1.614 235 M HN 0.140 nan 8.290 nan 0.000 0.456 236 S N 4.815 120.560 115.700 0.076 0.000 2.707 236 S HA 0.455 4.924 4.470 -0.000 0.000 0.303 236 S C -1.202 173.275 174.600 -0.205 0.000 1.132 236 S CA -0.685 57.515 58.200 -0.001 0.000 1.046 236 S CB 1.368 64.562 63.200 -0.009 0.000 1.004 236 S HN 0.697 nan 8.310 nan 0.000 0.483 237 L N 5.481 126.389 121.223 -0.526 0.000 2.261 237 L HA 0.604 4.943 4.340 -0.000 0.000 0.289 237 L C 0.306 176.913 176.870 -0.440 0.000 1.059 237 L CA 0.450 54.883 54.840 -0.677 0.000 0.816 237 L CB 0.202 41.391 42.059 -1.450 0.000 1.191 237 L HN 0.743 nan 8.230 nan 0.000 0.431 238 T N 1.226 115.608 114.554 -0.286 0.000 2.926 238 T HA 0.892 5.242 4.350 -0.000 0.000 0.289 238 T C -0.218 174.374 174.700 -0.180 0.000 1.054 238 T CA -0.336 61.642 62.100 -0.203 0.000 1.015 238 T CB 1.877 70.659 68.868 -0.142 0.000 1.167 238 T HN 0.628 nan 8.240 nan 0.000 0.526 239 S N -0.514 115.096 115.700 -0.150 0.000 2.862 239 S HA 0.762 5.232 4.470 -0.000 0.000 0.300 239 S C -1.609 172.926 174.600 -0.108 0.000 1.240 239 S CA -0.617 57.504 58.200 -0.132 0.000 1.025 239 S CB 0.868 63.975 63.200 -0.155 0.000 1.340 239 S HN 1.066 nan 8.310 nan 0.000 0.544 240 S N 0.139 115.778 115.700 -0.102 0.000 2.607 240 S HA 0.622 5.092 4.470 -0.000 0.000 0.273 240 S C -1.526 173.021 174.600 -0.088 0.000 1.148 240 S CA -0.699 57.450 58.200 -0.085 0.000 0.833 240 S CB 1.177 64.335 63.200 -0.069 0.000 1.130 240 S HN 0.617 nan 8.310 nan 0.000 0.470 241 L N 2.263 123.440 121.223 -0.077 0.000 2.371 241 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 241 L C 0.851 177.682 176.870 -0.066 0.000 1.124 241 L CA -0.184 54.609 54.840 -0.077 0.000 0.816 241 L CB 0.496 42.514 42.059 -0.068 0.000 1.129 241 L HN 0.764 nan 8.230 nan 0.000 0.448 242 I N -0.354 120.176 120.570 -0.067 0.000 4.082 242 I HA 0.611 4.781 4.170 -0.000 0.000 0.337 242 I C 0.278 176.365 176.117 -0.050 0.000 1.352 242 I CA -0.177 61.089 61.300 -0.057 0.000 1.097 242 I CB 0.578 38.543 38.000 -0.060 0.000 1.048 242 I HN 0.498 nan 8.210 nan 0.000 0.393 243 A N 0.488 123.277 122.820 -0.053 0.000 2.590 243 A HA 0.688 5.008 4.320 -0.000 0.000 0.296 243 A C -1.534 176.023 177.584 -0.046 0.000 1.050 243 A CA -0.412 51.598 52.037 -0.044 0.000 0.697 243 A CB 1.518 20.492 19.000 -0.044 0.000 1.277 243 A HN -0.046 nan 8.150 nan 0.000 0.411 244 V N 2.848 122.742 119.914 -0.033 0.000 2.447 244 V HA 0.561 4.681 4.120 -0.000 0.000 0.292 244 V C -0.142 175.944 176.094 -0.014 0.000 1.021 244 V CA -0.332 61.950 62.300 -0.029 0.000 0.850 244 V CB 1.521 33.329 31.823 -0.025 0.000 1.005 244 V HN 0.931 nan 8.190 nan 0.000 0.426 245 R N 2.678 123.174 120.500 -0.007 0.000 2.854 245 R HA 0.645 4.985 4.340 -0.000 0.000 0.271 245 R C -0.817 175.511 176.300 0.046 0.000 0.996 245 R CA -1.024 55.086 56.100 0.016 0.000 0.961 245 R CB 2.001 32.312 30.300 0.018 0.000 1.182 245 R HN 0.499 nan 8.270 nan 0.000 0.479 246 E N 1.329 121.565 120.200 0.060 0.000 2.373 246 E HA 0.136 4.486 4.350 -0.000 0.000 0.263 246 E C -0.770 175.927 176.600 0.160 0.000 1.073 246 E CA 0.032 56.482 56.400 0.084 0.000 0.894 246 E CB 1.014 30.744 29.700 0.051 0.000 1.008 246 E HN 0.414 nan 8.360 nan 0.000 0.420 247 H N 0.074 119.167 119.070 0.038 0.000 3.012 247 H HA 0.409 4.964 4.556 -0.000 0.000 0.367 247 H C -1.091 174.263 175.328 0.044 0.000 1.211 247 H CA -0.585 55.495 56.048 0.054 0.000 1.139 247 H CB 1.266 31.087 29.762 0.100 0.000 1.838 247 H HN 0.207 nan 8.280 nan 0.000 0.550 248 K N 1.735 121.901 120.400 -0.390 0.000 2.340 248 K HA 0.706 5.026 4.320 -0.000 0.000 0.244 248 K C -0.776 175.671 176.600 -0.255 0.000 0.973 248 K CA -1.078 55.074 56.287 -0.226 0.000 0.828 248 K CB 2.315 34.722 32.500 -0.155 0.000 1.226 248 K HN 0.699 nan 8.250 nan 0.000 0.437 249 A N 0.461 123.207 122.820 -0.123 0.000 2.587 249 A HA 0.324 4.643 4.320 -0.000 0.000 0.233 249 A C 1.223 178.720 177.584 -0.144 0.000 1.049 249 A CA 1.412 53.383 52.037 -0.110 0.000 0.754 249 A CB -0.889 18.071 19.000 -0.067 0.000 0.977 249 A HN 0.981 nan 8.150 nan 0.000 0.509 250 G N 1.258 109.964 108.800 -0.157 0.000 2.234 250 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 250 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 250 G C 0.073 174.881 174.900 -0.154 0.000 0.987 250 G CA 0.629 45.641 45.100 -0.146 0.000 0.625 250 G HN 0.924 nan 8.290 nan 0.000 0.532 251 E N 2.286 122.364 120.200 -0.203 0.000 2.259 251 E HA 0.413 4.762 4.350 -0.000 0.000 0.281 251 E C -2.099 174.516 176.600 0.026 0.000 1.027 251 E CA -1.693 54.608 56.400 -0.164 0.000 0.838 251 E CB 1.766 31.219 29.700 -0.412 0.000 1.066 251 E HN 0.293 nan 8.360 nan 0.000 0.401 252 P HA 0.182 nan 4.420 nan 0.000 0.278 252 P C -0.728 176.735 177.300 0.272 0.000 1.266 252 P CA -0.394 62.783 63.100 0.129 0.000 0.807 252 P CB 1.149 32.892 31.700 0.071 0.000 1.094 253 V N -0.350 119.736 119.914 0.286 0.000 2.760 253 V HA 0.657 4.777 4.120 -0.000 0.000 0.309 253 V C 0.496 176.661 176.094 0.119 0.000 1.077 253 V CA 0.251 62.674 62.300 0.205 0.000 0.910 253 V CB 0.922 32.879 31.823 0.223 0.000 1.008 253 V HN 1.140 nan 8.190 nan 0.000 0.424 254 G N 3.020 111.820 108.800 -0.000 0.000 2.796 254 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 254 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 254 G C -0.771 174.112 174.900 -0.029 0.000 1.381 254 G CA -0.478 44.569 45.100 -0.089 0.000 0.867 254 G HN 0.759 nan 8.290 nan 0.000 0.552 255 Y N 0.857 121.200 120.300 0.072 0.000 2.597 255 Y HA 0.315 4.864 4.550 -0.001 0.000 0.336 255 Y C 1.969 177.912 175.900 0.071 0.000 1.216 255 Y CA 1.597 59.738 58.100 0.068 0.000 1.463 255 Y CB 0.637 39.139 38.460 0.071 0.000 1.303 255 Y HN 2.112 nan 8.280 nan 0.000 0.576 256 G N 1.224 110.166 108.800 0.237 0.000 2.189 256 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.267 256 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.267 256 G C 1.061 176.034 174.900 0.121 0.000 0.975 256 G CA 0.512 45.702 45.100 0.149 0.000 0.644 256 G HN 1.842 nan 8.290 nan 0.000 0.537 257 G N -1.147 107.728 108.800 0.124 0.000 2.321 257 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.287 257 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.287 257 G C 1.207 176.177 174.900 0.116 0.000 1.018 257 G CA 1.568 46.731 45.100 0.106 0.000 0.855 257 G HN 1.446 nan 8.290 nan 0.000 0.507 258 T N -1.730 112.914 114.554 0.149 0.000 2.721 258 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 258 T C 0.825 175.660 174.700 0.226 0.000 1.038 258 T CA 1.853 64.053 62.100 0.167 0.000 1.145 258 T CB 0.037 69.010 68.868 0.175 0.000 0.858 258 T HN 0.645 nan 8.240 nan 0.000 0.459 259 W N 0.831 122.155 121.300 0.040 0.000 2.785 259 W HA 0.550 5.210 4.660 -0.000 0.000 0.333 259 W C -1.937 174.613 176.519 0.052 0.000 1.062 259 W CA -1.013 56.355 57.345 0.037 0.000 1.233 259 W CB 1.365 30.838 29.460 0.023 0.000 1.413 259 W HN -0.317 nan 8.180 nan 0.000 0.489 260 V N 4.995 124.460 119.914 -0.749 0.000 2.540 260 V HA 0.373 4.493 4.120 -0.000 0.000 0.302 260 V C -0.008 175.348 176.094 -1.230 0.000 1.035 260 V CA -0.956 60.925 62.300 -0.698 0.000 0.873 260 V CB 1.430 33.047 31.823 -0.342 0.000 0.992 260 V HN 0.534 nan 8.190 nan 0.000 0.428 261 S N 2.322 117.416 115.700 -1.010 0.000 2.548 261 S HA 0.233 4.703 4.470 -0.000 0.000 0.277 261 S C 0.870 175.278 174.600 -0.320 0.000 1.315 261 S CA -0.329 57.421 58.200 -0.750 0.000 1.050 261 S CB 0.735 63.865 63.200 -0.117 0.000 0.918 261 S HN 0.828 nan 8.310 nan 0.000 0.497 262 E N 2.090 122.180 120.200 -0.184 0.000 2.479 262 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 262 E C -0.093 176.487 176.600 -0.033 0.000 1.049 262 E CA 0.034 56.378 56.400 -0.094 0.000 0.870 262 E CB 0.348 30.016 29.700 -0.054 0.000 0.944 262 E HN 0.578 nan 8.360 nan 0.000 0.492 263 R N -0.459 120.044 120.500 0.004 0.000 2.710 263 R HA 0.321 4.660 4.340 -0.000 0.000 0.270 263 R C -1.460 174.875 176.300 0.059 0.000 1.021 263 R CA -0.910 55.209 56.100 0.031 0.000 0.889 263 R CB 0.153 30.484 30.300 0.052 0.000 1.243 263 R HN -0.308 nan 8.270 nan 0.000 0.464 264 D N 0.369 120.791 120.400 0.038 0.000 2.424 264 D HA 0.402 5.042 4.640 -0.000 0.000 0.244 264 D C -0.292 176.063 176.300 0.092 0.000 1.134 264 D CA 0.689 54.717 54.000 0.046 0.000 0.881 264 D CB 1.383 42.196 40.800 0.021 0.000 1.191 264 D HN 0.568 nan 8.370 nan 0.000 0.445 265 T N 1.199 115.836 114.554 0.138 0.000 2.648 265 T HA 0.504 4.854 4.350 -0.000 0.000 0.304 265 T C -1.372 173.408 174.700 0.134 0.000 1.312 265 T CA -0.718 61.465 62.100 0.138 0.000 1.023 265 T CB 0.933 69.914 68.868 0.188 0.000 1.612 265 T HN 0.275 nan 8.240 nan 0.000 0.487 266 R N 1.139 121.692 120.500 0.089 0.000 2.534 266 R HA 0.671 5.011 4.340 -0.000 0.000 0.301 266 R C -1.008 175.301 176.300 0.014 0.000 0.961 266 R CA -0.718 55.416 56.100 0.057 0.000 0.871 266 R CB 1.602 31.918 30.300 0.028 0.000 1.170 266 R HN 0.425 nan 8.270 nan 0.000 0.446 267 L N 1.521 122.736 121.223 -0.013 0.000 2.317 267 L HA 0.595 4.934 4.340 -0.000 0.000 0.281 267 L C 0.662 177.483 176.870 -0.082 0.000 1.024 267 L CA -0.832 53.955 54.840 -0.089 0.000 0.810 267 L CB 1.956 43.918 42.059 -0.161 0.000 1.240 267 L HN 0.710 nan 8.230 nan 0.000 0.427 268 G N 1.797 110.534 108.800 -0.105 0.000 2.400 268 G HA2 0.586 4.546 3.960 -0.000 0.000 0.333 268 G HA3 0.586 4.546 3.960 -0.000 0.000 0.333 268 G C -1.000 173.831 174.900 -0.115 0.000 1.143 268 G CA -0.353 44.690 45.100 -0.095 0.000 0.914 268 G HN 0.290 nan 8.290 nan 0.000 0.480 269 V N 1.974 121.827 119.914 -0.101 0.000 2.409 269 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 269 V C -0.008 176.018 176.094 -0.112 0.000 1.020 269 V CA -0.655 61.579 62.300 -0.110 0.000 0.848 269 V CB 1.464 33.231 31.823 -0.094 0.000 0.990 269 V HN 0.558 nan 8.190 nan 0.000 0.430 270 V N 3.442 123.276 119.914 -0.134 0.000 2.539 270 V HA 0.561 4.681 4.120 -0.000 0.000 0.292 270 V C 0.818 176.828 176.094 -0.140 0.000 1.045 270 V CA -0.521 61.692 62.300 -0.145 0.000 0.945 270 V CB 1.705 33.415 31.823 -0.188 0.000 0.993 270 V HN 0.969 nan 8.190 nan 0.000 0.464 271 A N 5.552 128.296 122.820 -0.126 0.000 3.063 271 A HA 0.636 4.956 4.320 -0.000 0.000 0.263 271 A C -0.139 177.365 177.584 -0.134 0.000 1.736 271 A CA 0.100 52.068 52.037 -0.115 0.000 1.408 271 A CB -0.834 18.109 19.000 -0.095 0.000 1.108 271 A HN 0.827 nan 8.150 nan 0.000 0.621 272 M N 0.743 120.249 119.600 -0.157 0.000 2.365 272 M HA 0.635 5.115 4.480 -0.000 0.000 0.288 272 M C -0.397 175.807 176.300 -0.160 0.000 1.152 272 M CA 0.138 55.334 55.300 -0.173 0.000 0.948 272 M CB 1.609 34.052 32.600 -0.262 0.000 1.729 272 M HN 0.541 nan 8.290 nan 0.000 0.487 273 G N 2.110 110.852 108.800 -0.096 0.000 2.706 273 G HA2 0.381 4.341 3.960 -0.000 0.000 0.307 273 G HA3 0.381 4.341 3.960 -0.000 0.000 0.307 273 G C -0.827 174.098 174.900 0.041 0.000 1.307 273 G CA -0.082 44.972 45.100 -0.076 0.000 0.790 273 G HN 0.961 nan 8.290 nan 0.000 0.503 274 Y N -0.848 119.525 120.300 0.121 0.000 2.529 274 Y HA 0.332 4.882 4.550 -0.001 0.000 0.290 274 Y C 1.974 177.914 175.900 0.067 0.000 1.177 274 Y CA 0.542 58.708 58.100 0.110 0.000 1.305 274 Y CB -0.015 38.500 38.460 0.093 0.000 1.047 274 Y HN 0.443 nan 8.280 nan 0.000 0.522 275 G N 0.213 108.945 108.800 -0.112 0.000 2.744 275 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.211 275 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.211 275 G C 1.049 175.957 174.900 0.012 0.000 1.143 275 G CA 0.682 45.763 45.100 -0.031 0.000 0.788 275 G HN 0.438 nan 8.290 nan 0.000 0.534 276 D N -0.625 119.790 120.400 0.024 0.000 2.423 276 D HA 0.168 4.808 4.640 -0.000 0.000 0.212 276 D C 1.851 178.189 176.300 0.064 0.000 1.060 276 D CA 0.925 54.939 54.000 0.022 0.000 0.872 276 D CB 0.991 41.785 40.800 -0.010 0.000 1.012 276 D HN 0.373 nan 8.370 nan 0.000 0.503 277 G N 0.834 109.709 108.800 0.126 0.000 2.227 277 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.168 277 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.168 277 G C -0.129 174.885 174.900 0.190 0.000 1.006 277 G CA -0.526 44.660 45.100 0.143 0.000 0.684 277 G HN 0.275 nan 8.290 nan 0.000 0.489 278 Y N 4.054 124.424 120.300 0.118 0.000 2.465 278 Y HA 0.464 5.013 4.550 -0.001 0.000 0.331 278 Y C -1.572 174.444 175.900 0.193 0.000 1.102 278 Y CA -1.538 56.653 58.100 0.152 0.000 1.358 278 Y CB 0.867 39.369 38.460 0.070 0.000 1.213 278 Y HN 0.078 nan 8.280 nan 0.000 0.525 279 P HA -0.080 nan 4.420 nan 0.000 0.260 279 P C 0.033 177.402 177.300 0.114 0.000 1.185 279 P CA 0.358 63.416 63.100 -0.069 0.000 0.763 279 P CB 0.677 32.267 31.700 -0.184 0.000 0.776 280 R N 3.851 124.423 120.500 0.121 0.000 2.189 280 R HA -0.068 4.272 4.340 -0.000 0.000 0.223 280 R C 1.860 178.217 176.300 0.094 0.000 1.092 280 R CA 1.271 57.461 56.100 0.150 0.000 0.989 280 R CB -0.410 29.813 30.300 -0.127 0.000 0.876 280 R HN 0.504 nan 8.270 nan 0.000 0.457 281 A N 0.748 123.591 122.820 0.039 0.000 2.168 281 A HA 0.212 4.532 4.320 -0.000 0.000 0.215 281 A C 0.958 178.575 177.584 0.056 0.000 1.152 281 A CA 0.593 52.648 52.037 0.029 0.000 0.716 281 A CB -0.251 18.747 19.000 -0.004 0.000 0.794 281 A HN 0.402 nan 8.150 nan 0.000 0.465 282 A N 2.052 124.926 122.820 0.091 0.000 2.553 282 A HA 0.415 4.735 4.320 -0.000 0.000 0.258 282 A C -1.861 175.792 177.584 0.114 0.000 1.069 282 A CA -0.606 51.506 52.037 0.126 0.000 0.767 282 A CB -0.394 18.777 19.000 0.285 0.000 0.997 282 A HN 0.399 nan 8.150 nan 0.000 0.512 283 P HA 0.197 nan 4.420 nan 0.000 0.276 283 P C -0.143 177.191 177.300 0.057 0.000 1.244 283 P CA -0.421 62.723 63.100 0.073 0.000 0.801 283 P CB 0.827 32.565 31.700 0.062 0.000 1.006 284 S N 0.090 115.819 115.700 0.048 0.000 2.558 284 S HA 0.331 4.800 4.470 -0.000 0.000 0.288 284 S C 1.519 176.115 174.600 -0.006 0.000 1.318 284 S CA 1.259 59.446 58.200 -0.022 0.000 1.056 284 S CB -0.412 62.797 63.200 0.015 0.000 0.853 284 S HN 0.942 nan 8.310 nan 0.000 0.505 285 G N 2.187 110.952 108.800 -0.059 0.000 2.254 285 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.225 285 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.225 285 G C 0.256 175.158 174.900 0.004 0.000 1.003 285 G CA -0.007 45.084 45.100 -0.015 0.000 0.622 285 G HN 0.771 nan 8.290 nan 0.000 0.507 286 T N 5.092 119.660 114.554 0.023 0.000 2.908 286 T HA 0.423 4.772 4.350 -0.000 0.000 0.301 286 T C -1.744 172.985 174.700 0.049 0.000 1.019 286 T CA 0.502 62.639 62.100 0.062 0.000 1.152 286 T CB 1.386 70.326 68.868 0.120 0.000 0.966 286 T HN 0.365 nan 8.240 nan 0.000 0.540 287 P HA 0.337 nan 4.420 nan 0.000 0.275 287 P C -0.866 176.472 177.300 0.064 0.000 1.227 287 P CA -0.314 62.815 63.100 0.048 0.000 0.781 287 P CB 1.041 32.773 31.700 0.052 0.000 0.906 288 V N 4.574 124.499 119.914 0.019 0.000 2.851 288 V HA 0.379 4.499 4.120 -0.000 0.000 0.307 288 V C -1.266 174.818 176.094 -0.017 0.000 1.129 288 V CA -1.050 61.250 62.300 -0.000 0.000 0.932 288 V CB 2.039 33.824 31.823 -0.065 0.000 1.024 288 V HN 0.298 nan 8.190 nan 0.000 0.426 289 L N 6.390 127.604 121.223 -0.014 0.000 2.265 289 L HA 0.622 4.961 4.340 -0.000 0.000 0.288 289 L C -0.658 176.188 176.870 -0.040 0.000 1.058 289 L CA -0.660 54.169 54.840 -0.019 0.000 0.809 289 L CB 1.624 43.681 42.059 -0.004 0.000 1.179 289 L HN 0.463 nan 8.230 nan 0.000 0.429 290 V N 3.852 123.742 119.914 -0.040 0.000 2.378 290 V HA 0.278 4.398 4.120 -0.000 0.000 0.288 290 V C 0.209 176.282 176.094 -0.035 0.000 1.016 290 V CA -0.696 61.575 62.300 -0.048 0.000 0.840 290 V CB 1.308 33.098 31.823 -0.055 0.000 0.994 290 V HN 0.879 nan 8.190 nan 0.000 0.431 291 N N 4.047 122.726 118.700 -0.034 0.000 2.727 291 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 291 N C 1.179 176.678 175.510 -0.019 0.000 1.048 291 N CA 1.344 54.378 53.050 -0.026 0.000 0.714 291 N CB -0.871 37.602 38.487 -0.024 0.000 0.959 291 N HN 1.529 nan 8.380 nan 0.000 0.544 292 G N -0.517 108.272 108.800 -0.018 0.000 2.168 292 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 292 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 292 G C -0.018 174.878 174.900 -0.007 0.000 0.997 292 G CA 0.773 45.866 45.100 -0.011 0.000 0.708 292 G HN 0.668 nan 8.290 nan 0.000 0.520 293 R N 0.542 121.035 120.500 -0.011 0.000 2.561 293 R HA 0.448 4.788 4.340 -0.000 0.000 0.297 293 R C -0.520 175.773 176.300 -0.012 0.000 0.969 293 R CA -0.660 55.435 56.100 -0.009 0.000 0.879 293 R CB 1.164 31.457 30.300 -0.011 0.000 1.178 293 R HN 0.360 nan 8.270 nan 0.000 0.445 294 E N 3.769 123.966 120.200 -0.005 0.000 2.324 294 E HA 0.221 4.571 4.350 -0.000 0.000 0.271 294 E C -0.630 175.961 176.600 -0.015 0.000 1.028 294 E CA -0.420 55.977 56.400 -0.005 0.000 0.890 294 E CB 0.825 30.529 29.700 0.006 0.000 1.004 294 E HN 0.420 nan 8.360 nan 0.000 0.431 295 V N 2.174 122.071 119.914 -0.029 0.000 2.962 295 V HA 0.712 4.832 4.120 -0.000 0.000 0.313 295 V C -2.666 173.391 176.094 -0.062 0.000 1.099 295 V CA -2.393 59.879 62.300 -0.047 0.000 0.971 295 V CB 1.682 33.467 31.823 -0.063 0.000 1.028 295 V HN 0.618 nan 8.190 nan 0.000 0.430 296 P HA 0.508 nan 4.420 nan 0.000 0.286 296 P C -0.455 176.734 177.300 -0.185 0.000 1.261 296 P CA -0.547 62.489 63.100 -0.107 0.000 0.821 296 P CB 1.675 33.314 31.700 -0.101 0.000 1.013 297 I N 2.190 122.665 120.570 -0.158 0.000 2.496 297 I HA 0.120 4.289 4.170 -0.000 0.000 0.285 297 I C 0.533 176.448 176.117 -0.338 0.000 1.080 297 I CA -0.362 60.819 61.300 -0.198 0.000 1.404 297 I CB 0.998 38.946 38.000 -0.085 0.000 1.403 297 I HN 0.150 nan 8.210 nan 0.000 0.539 298 V N 3.234 122.855 119.914 -0.489 0.000 2.483 298 V HA 0.993 5.113 4.120 -0.000 0.000 0.297 298 V C 0.061 175.921 176.094 -0.389 0.000 1.027 298 V CA -0.284 61.503 62.300 -0.855 0.000 0.855 298 V CB 0.682 31.413 31.823 -1.821 0.000 0.995 298 V HN 1.128 nan 8.190 nan 0.000 0.424 299 G N 3.181 111.914 108.800 -0.112 0.000 2.712 299 G HA2 0.029 3.989 3.960 -0.000 0.000 0.683 299 G HA3 0.029 3.989 3.960 -0.000 0.000 0.683 299 G C -0.567 174.368 174.900 0.058 0.000 1.320 299 G CA -0.289 44.855 45.100 0.073 0.000 0.847 299 G HN 1.532 nan 8.290 nan 0.000 0.553 300 R N -0.626 119.941 120.500 0.112 0.000 2.491 300 R HA 0.480 4.820 4.340 -0.000 0.000 0.283 300 R C 0.564 176.954 176.300 0.149 0.000 1.072 300 R CA -0.083 56.107 56.100 0.149 0.000 1.048 300 R CB 0.629 31.056 30.300 0.211 0.000 0.983 300 R HN 0.844 nan 8.270 nan 0.000 0.450 301 V N 5.335 125.357 119.914 0.181 0.000 2.479 301 V HA 0.310 4.429 4.120 -0.000 0.000 0.281 301 V C 0.778 177.048 176.094 0.293 0.000 1.031 301 V CA 0.436 62.856 62.300 0.200 0.000 1.038 301 V CB 0.398 32.399 31.823 0.297 0.000 0.981 301 V HN 0.975 nan 8.190 nan 0.000 0.478 302 A N 5.110 128.034 122.820 0.172 0.000 2.274 302 A HA 0.561 4.880 4.320 -0.000 0.000 0.297 302 A C 1.223 178.631 177.584 -0.293 0.000 1.191 302 A CA -0.393 51.743 52.037 0.166 0.000 0.889 302 A CB 0.547 19.636 19.000 0.149 0.000 1.294 302 A HN 0.859 nan 8.150 nan 0.000 0.506 303 M N -0.845 118.398 119.600 -0.594 0.000 2.159 303 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 303 M C 0.106 176.101 176.300 -0.509 0.000 1.063 303 M CA 2.235 56.867 55.300 -1.112 0.000 1.110 303 M CB -0.100 32.154 32.600 -0.577 0.000 1.374 303 M HN 0.740 nan 8.290 nan 0.000 0.411 304 D N -1.127 119.118 120.400 -0.259 0.000 2.500 304 D HA 0.243 4.883 4.640 -0.000 0.000 0.218 304 D C 0.136 176.357 176.300 -0.131 0.000 1.140 304 D CA 0.308 54.210 54.000 -0.163 0.000 0.830 304 D CB 0.800 41.533 40.800 -0.111 0.000 1.055 304 D HN 0.366 nan 8.370 nan 0.000 0.512 305 M N 0.624 120.151 119.600 -0.122 0.000 2.593 305 M HA 0.514 4.994 4.480 -0.000 0.000 0.290 305 M C -1.295 174.937 176.300 -0.115 0.000 1.244 305 M CA -0.622 54.608 55.300 -0.117 0.000 0.857 305 M CB 3.491 36.028 32.600 -0.105 0.000 1.738 305 M HN -0.309 nan 8.290 nan 0.000 0.461 306 I N 0.530 121.014 120.570 -0.144 0.000 2.607 306 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 306 I C -1.253 174.765 176.117 -0.164 0.000 1.129 306 I CA -0.647 60.559 61.300 -0.156 0.000 1.042 306 I CB 2.196 40.051 38.000 -0.242 0.000 1.242 306 I HN 0.673 nan 8.210 nan 0.000 0.421 307 C N 5.656 124.857 119.300 -0.165 0.000 2.358 307 C HA 0.768 5.228 4.460 -0.000 0.000 0.342 307 C C 0.209 175.056 174.990 -0.238 0.000 1.234 307 C CA -0.546 58.356 59.018 -0.193 0.000 1.969 307 C CB 1.087 28.706 27.740 -0.201 0.000 2.346 307 C HN 0.548 nan 8.230 nan 0.000 0.525 308 V N -0.118 119.656 119.914 -0.233 0.000 2.962 308 V HA 0.619 4.738 4.120 -0.000 0.000 0.313 308 V C -1.002 174.944 176.094 -0.248 0.000 1.099 308 V CA -0.467 61.686 62.300 -0.244 0.000 0.971 308 V CB 1.960 33.678 31.823 -0.174 0.000 1.028 308 V HN 0.730 nan 8.190 nan 0.000 0.430 309 D N 2.064 122.305 120.400 -0.266 0.000 2.347 309 D HA 0.468 5.108 4.640 -0.000 0.000 0.235 309 D C 0.658 176.901 176.300 -0.094 0.000 1.149 309 D CA -0.072 53.813 54.000 -0.191 0.000 0.850 309 D CB 1.458 42.135 40.800 -0.206 0.000 1.061 309 D HN 0.640 nan 8.370 nan 0.000 0.487 310 L N 2.560 123.748 121.223 -0.058 0.000 2.298 310 L HA 0.362 4.702 4.340 -0.000 0.000 0.209 310 L C 1.302 178.170 176.870 -0.005 0.000 1.084 310 L CA 0.324 55.144 54.840 -0.034 0.000 0.816 310 L CB -0.185 41.854 42.059 -0.034 0.000 0.967 310 L HN 0.604 nan 8.230 nan 0.000 0.460 311 G N -0.545 108.265 108.800 0.017 0.000 2.528 311 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.681 311 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.681 311 G C -2.451 172.472 174.900 0.038 0.000 1.340 311 G CA -0.419 44.701 45.100 0.034 0.000 0.855 311 G HN -0.172 nan 8.290 nan 0.000 0.649 312 P HA -0.159 nan 4.420 nan 0.000 0.217 312 P C 0.848 178.165 177.300 0.028 0.000 1.148 312 P CA 1.621 64.746 63.100 0.042 0.000 0.834 312 P CB 0.256 31.980 31.700 0.039 0.000 0.783 313 Q N -1.343 118.469 119.800 0.020 0.000 2.141 313 Q HA 0.445 4.785 4.340 -0.000 0.000 0.248 313 Q C 0.030 176.035 176.000 0.008 0.000 0.834 313 Q CA -0.381 55.430 55.803 0.013 0.000 1.096 313 Q CB 0.360 29.104 28.738 0.011 0.000 1.189 313 Q HN 0.143 nan 8.270 nan 0.000 0.471 314 A N 0.469 123.294 122.820 0.008 0.000 2.555 314 A HA -0.053 4.266 4.320 -0.000 0.000 0.233 314 A C 0.636 178.219 177.584 -0.003 0.000 1.060 314 A CA 0.563 52.600 52.037 0.000 0.000 0.759 314 A CB 0.400 19.398 19.000 -0.004 0.000 0.995 314 A HN 0.489 nan 8.150 nan 0.000 0.506 315 Q N -0.080 119.716 119.800 -0.007 0.000 2.214 315 Q HA 0.041 4.381 4.340 -0.000 0.000 0.229 315 Q C -0.578 175.414 176.000 -0.013 0.000 0.835 315 Q CA -0.335 55.463 55.803 -0.008 0.000 0.953 315 Q CB 0.337 29.071 28.738 -0.006 0.000 1.131 315 Q HN 0.864 nan 8.270 nan 0.000 0.501 316 D N 2.976 123.365 120.400 -0.017 0.000 2.795 316 D HA -0.106 4.534 4.640 -0.000 0.000 0.221 316 D C -0.084 176.202 176.300 -0.023 0.000 1.108 316 D CA 1.341 55.327 54.000 -0.023 0.000 0.832 316 D CB 0.519 41.301 40.800 -0.030 0.000 1.183 316 D HN 0.067 nan 8.370 nan 0.000 0.503 317 K N 0.007 120.392 120.400 -0.026 0.000 2.509 317 K HA 0.572 4.892 4.320 -0.000 0.000 0.266 317 K C -0.786 175.795 176.600 -0.032 0.000 0.987 317 K CA -1.062 55.210 56.287 -0.026 0.000 0.868 317 K CB 1.893 34.380 32.500 -0.020 0.000 1.421 317 K HN 0.433 nan 8.250 nan 0.000 0.444 318 A N 0.352 123.153 122.820 -0.031 0.000 2.584 318 A HA 0.354 4.674 4.320 -0.000 0.000 0.239 318 A C 1.184 178.747 177.584 -0.035 0.000 1.043 318 A CA 1.626 53.641 52.037 -0.036 0.000 0.756 318 A CB -0.973 18.007 19.000 -0.032 0.000 0.963 318 A HN 1.012 nan 8.150 nan 0.000 0.511 319 G N 2.015 110.790 108.800 -0.040 0.000 2.232 319 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.226 319 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.226 319 G C -0.044 174.831 174.900 -0.040 0.000 0.996 319 G CA 0.218 45.295 45.100 -0.038 0.000 0.626 319 G HN 0.826 nan 8.290 nan 0.000 0.509 320 D N 3.072 123.447 120.400 -0.041 0.000 2.414 320 D HA 0.410 5.049 4.640 -0.000 0.000 0.242 320 D C -1.708 174.562 176.300 -0.049 0.000 1.129 320 D CA -0.772 53.203 54.000 -0.041 0.000 0.885 320 D CB 1.031 41.808 40.800 -0.038 0.000 1.198 320 D HN 0.260 nan 8.370 nan 0.000 0.437 321 P HA 0.011 nan 4.420 nan 0.000 0.268 321 P C -0.658 176.604 177.300 -0.062 0.000 1.204 321 P CA -0.114 62.953 63.100 -0.054 0.000 0.768 321 P CB 0.746 32.420 31.700 -0.044 0.000 0.842 322 V N 5.007 124.874 119.914 -0.078 0.000 2.656 322 V HA 0.431 4.550 4.120 -0.000 0.000 0.307 322 V C 0.358 176.392 176.094 -0.101 0.000 1.051 322 V CA -0.642 61.603 62.300 -0.091 0.000 0.893 322 V CB 2.134 33.887 31.823 -0.117 0.000 0.999 322 V HN 0.409 nan 8.190 nan 0.000 0.426 323 I N 4.836 125.355 120.570 -0.085 0.000 2.411 323 I HA 0.265 4.435 4.170 -0.000 0.000 0.284 323 I C 0.499 176.572 176.117 -0.072 0.000 1.012 323 I CA -0.497 60.754 61.300 -0.082 0.000 1.119 323 I CB 1.903 39.883 38.000 -0.033 0.000 1.261 323 I HN 0.463 nan 8.210 nan 0.000 0.448 324 L N 5.643 126.779 121.223 -0.145 0.000 2.179 324 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 324 L C -0.063 176.925 176.870 0.196 0.000 1.096 324 L CA 1.426 56.226 54.840 -0.068 0.000 0.779 324 L CB -0.826 41.087 42.059 -0.243 0.000 0.922 324 L HN 0.774 nan 8.230 nan 0.000 0.443 325 W N -2.863 118.474 121.300 0.061 0.000 3.499 325 W HA 0.537 5.197 4.660 -0.001 0.000 0.288 325 W C -0.273 176.265 176.519 0.031 0.000 1.258 325 W CA -0.447 56.929 57.345 0.051 0.000 1.203 325 W CB 0.015 29.512 29.460 0.063 0.000 1.325 325 W HN 0.079 nan 8.180 nan 0.000 0.564 326 G N 0.308 109.316 108.800 0.347 0.000 2.251 326 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.058 326 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.058 326 G C 0.484 175.467 174.900 0.139 0.000 0.922 326 G CA 0.268 45.505 45.100 0.229 0.000 1.133 326 G HN 0.873 nan 8.290 nan 0.000 0.410 327 E N 0.207 120.458 120.200 0.085 0.000 2.019 327 E HA -0.038 4.312 4.350 -0.000 0.000 0.208 327 E C 2.105 178.736 176.600 0.052 0.000 1.030 327 E CA 2.062 58.496 56.400 0.056 0.000 0.856 327 E CB -0.730 28.990 29.700 0.033 0.000 0.781 327 E HN 0.665 nan 8.360 nan 0.000 0.471 328 G N -0.156 108.671 108.800 0.046 0.000 3.383 328 G HA2 0.276 4.236 3.960 -0.000 0.000 0.251 328 G HA3 0.276 4.236 3.960 -0.000 0.000 0.251 328 G C -0.347 174.585 174.900 0.055 0.000 1.203 328 G CA -0.227 44.897 45.100 0.040 0.000 0.852 328 G HN 0.184 nan 8.290 nan 0.000 0.531 329 L N 0.207 121.479 121.223 0.083 0.000 2.564 329 L HA 0.423 4.762 4.340 -0.000 0.000 0.259 329 L C -2.694 174.260 176.870 0.141 0.000 1.101 329 L CA -1.682 53.222 54.840 0.107 0.000 0.900 329 L CB 1.991 44.126 42.059 0.126 0.000 1.110 329 L HN -0.216 nan 8.230 nan 0.000 0.468 330 P HA 0.003 nan 4.420 nan 0.000 0.265 330 P C 1.035 178.343 177.300 0.013 0.000 1.187 330 P CA 0.202 63.340 63.100 0.063 0.000 0.766 330 P CB 1.008 32.728 31.700 0.034 0.000 0.820 331 V N 2.916 122.765 119.914 -0.108 0.000 2.720 331 V HA -0.250 3.870 4.120 -0.000 0.000 0.256 331 V C 1.564 177.503 176.094 -0.259 0.000 1.082 331 V CA 2.066 64.119 62.300 -0.412 0.000 1.101 331 V CB -0.891 30.442 31.823 -0.818 0.000 0.693 331 V HN 0.506 nan 8.190 nan 0.000 0.479 332 E N -0.085 120.040 120.200 -0.124 0.000 2.204 332 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 332 E C 2.245 178.821 176.600 -0.040 0.000 0.989 332 E CA 1.058 57.417 56.400 -0.068 0.000 0.824 332 E CB -0.262 29.428 29.700 -0.017 0.000 0.756 332 E HN 0.480 nan 8.360 nan 0.000 0.477 333 R N 0.638 121.126 120.500 -0.020 0.000 2.073 333 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 333 R C 0.669 176.974 176.300 0.009 0.000 1.120 333 R CA 0.758 56.862 56.100 0.008 0.000 0.967 333 R CB -0.202 30.117 30.300 0.032 0.000 0.862 333 R HN 0.003 nan 8.270 nan 0.000 0.436 340 V N 1.398 121.289 119.914 -0.038 0.000 2.483 340 V HA 0.268 4.387 4.120 -0.000 0.000 0.295 340 V C 0.495 176.561 176.094 -0.046 0.000 1.035 340 V CA -0.626 61.645 62.300 -0.049 0.000 0.896 340 V CB 1.731 33.508 31.823 -0.077 0.000 0.986 340 V HN 0.269 nan 8.190 nan 0.000 0.447 341 S N 3.426 119.115 115.700 -0.018 0.000 2.549 341 S HA 0.219 4.689 4.470 -0.000 0.000 0.286 341 S C 1.471 176.079 174.600 0.014 0.000 1.314 341 S CA 0.112 58.329 58.200 0.029 0.000 1.062 341 S CB 1.022 64.258 63.200 0.060 0.000 0.865 341 S HN 1.042 nan 8.310 nan 0.000 0.498 342 A N 5.116 127.947 122.820 0.018 0.000 2.024 342 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 342 A C 1.598 179.155 177.584 -0.045 0.000 1.164 342 A CA 1.500 53.480 52.037 -0.094 0.000 0.643 342 A CB -0.894 18.043 19.000 -0.105 0.000 0.806 342 A HN 0.962 nan 8.150 nan 0.000 0.451 343 Y N -0.413 119.866 120.300 -0.036 0.000 2.181 343 Y HA -0.181 4.369 4.550 -0.001 0.000 0.288 343 Y C 2.504 178.361 175.900 -0.072 0.000 1.146 343 Y CA 1.858 59.952 58.100 -0.009 0.000 1.164 343 Y CB -0.228 38.230 38.460 -0.004 0.000 0.982 343 Y HN 0.531 nan 8.280 nan 0.000 0.515 344 E N 0.078 120.333 120.200 0.092 0.000 2.076 344 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 344 E C 2.099 178.685 176.600 -0.023 0.000 0.979 344 E CA 0.655 57.061 56.400 0.011 0.000 0.807 344 E CB -0.227 29.470 29.700 -0.006 0.000 0.761 344 E HN 0.407 nan 8.360 nan 0.000 0.454 345 L N 1.345 122.515 121.223 -0.089 0.000 1.990 345 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 345 L C 2.758 179.608 176.870 -0.035 0.000 1.072 345 L CA 1.747 56.487 54.840 -0.167 0.000 0.755 345 L CB -0.658 41.094 42.059 -0.512 0.000 0.889 345 L HN 0.409 nan 8.230 nan 0.000 0.432 346 I N -4.235 116.282 120.570 -0.088 0.000 2.761 346 I HA -0.122 4.047 4.170 -0.000 0.000 0.261 346 I C 2.018 178.160 176.117 0.043 0.000 1.198 346 I CA 1.245 62.579 61.300 0.056 0.000 1.482 346 I CB -0.487 37.520 38.000 0.013 0.000 1.100 346 I HN 0.088 nan 8.210 nan 0.000 0.445 347 T N 0.156 114.714 114.554 0.008 0.000 2.983 347 T HA 0.092 4.441 4.350 -0.000 0.000 0.250 347 T C 1.396 176.095 174.700 -0.002 0.000 1.037 347 T CA 0.235 62.320 62.100 -0.026 0.000 1.142 347 T CB -0.108 68.692 68.868 -0.113 0.000 0.876 347 T HN 0.219 nan 8.240 nan 0.000 0.455 348 R N 1.995 122.504 120.500 0.015 0.000 4.556 348 R HA 0.293 4.633 4.340 -0.000 0.000 0.197 348 R C -0.937 175.396 176.300 0.055 0.000 1.791 348 R CA -0.027 56.087 56.100 0.024 0.000 1.526 348 R CB -0.878 29.432 30.300 0.016 0.000 1.410 348 R HN 0.368 nan 8.270 nan 0.000 0.826 349 L N 0.583 121.837 121.223 0.051 0.000 2.334 349 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 349 L C 0.889 177.781 176.870 0.038 0.000 1.020 349 L CA -0.886 53.988 54.840 0.056 0.000 0.812 349 L CB 1.968 44.054 42.059 0.045 0.000 1.264 349 L HN 0.270 nan 8.230 nan 0.000 0.439 350 T N -2.917 111.659 114.554 0.037 0.000 2.862 350 T HA 0.147 4.496 4.350 -0.000 0.000 0.276 350 T C 1.034 175.743 174.700 0.016 0.000 0.974 350 T CA -0.157 61.961 62.100 0.029 0.000 0.966 350 T CB 1.392 70.282 68.868 0.036 0.000 1.072 350 T HN 0.661 nan 8.240 nan 0.000 0.538 351 S N -0.685 115.025 115.700 0.016 0.000 2.603 351 S HA -0.031 4.438 4.470 -0.000 0.000 0.229 351 S C 1.758 176.360 174.600 0.004 0.000 0.972 351 S CA 0.032 58.239 58.200 0.012 0.000 0.935 351 S CB -0.577 62.632 63.200 0.015 0.000 0.769 351 S HN 0.777 nan 8.310 nan 0.000 0.536 352 R N 1.049 121.549 120.500 -0.001 0.000 2.153 352 R HA 0.123 4.463 4.340 -0.000 0.000 0.218 352 R C -0.207 176.079 176.300 -0.023 0.000 1.072 352 R CA 0.389 56.482 56.100 -0.012 0.000 0.990 352 R CB -0.100 30.191 30.300 -0.015 0.000 0.889 352 R HN 0.345 nan 8.270 nan 0.000 0.452 353 V N 2.628 122.526 119.914 -0.026 0.000 2.470 353 V HA 0.178 4.298 4.120 -0.000 0.000 0.276 353 V C 0.614 176.682 176.094 -0.042 0.000 1.040 353 V CA -0.285 61.987 62.300 -0.046 0.000 1.008 353 V CB 0.773 32.563 31.823 -0.055 0.000 0.990 353 V HN 0.330 nan 8.190 nan 0.000 0.477 354 A N 7.616 130.405 122.820 -0.051 0.000 2.406 354 A HA 0.647 4.967 4.320 -0.000 0.000 0.243 354 A C 0.006 177.551 177.584 -0.065 0.000 1.082 354 A CA -0.235 51.777 52.037 -0.042 0.000 0.786 354 A CB 0.240 19.214 19.000 -0.043 0.000 1.029 354 A HN 0.721 nan 8.150 nan 0.000 0.495 355 M N 1.698 121.269 119.600 -0.049 0.000 2.085 355 M HA 0.353 4.832 4.480 -0.000 0.000 0.309 355 M C -0.492 175.717 176.300 -0.152 0.000 0.947 355 M CA -0.052 55.178 55.300 -0.117 0.000 0.918 355 M CB 1.102 33.695 32.600 -0.011 0.000 1.504 355 M HN 0.693 nan 8.290 nan 0.000 0.420 356 K N 1.903 122.144 120.400 -0.265 0.000 2.123 356 K HA 0.677 4.996 4.320 -0.000 0.000 0.248 356 K C -1.597 174.697 176.600 -0.510 0.000 0.969 356 K CA -0.435 55.722 56.287 -0.217 0.000 0.882 356 K CB 1.797 34.230 32.500 -0.111 0.000 1.080 356 K HN 0.438 nan 8.250 nan 0.000 0.441 357 Y N 0.406 120.724 120.300 0.031 0.000 2.373 357 Y HA 0.310 4.860 4.550 -0.000 0.000 0.336 357 Y C -0.543 175.378 175.900 0.035 0.000 0.979 357 Y CA -1.062 57.064 58.100 0.043 0.000 1.080 357 Y CB 1.845 40.331 38.460 0.045 0.000 1.190 357 Y HN 0.209 nan 8.280 nan 0.000 0.446 358 V N -0.160 119.842 119.914 0.146 0.000 2.769 358 V HA 0.785 4.905 4.120 -0.000 0.000 0.312 358 V C -0.680 175.475 176.094 0.101 0.000 1.061 358 V CA -0.902 61.457 62.300 0.098 0.000 0.931 358 V CB 1.797 33.651 31.823 0.052 0.000 1.010 358 V HN 0.855 nan 8.190 nan 0.000 0.433 359 D N 0.000 120.446 120.400 0.077 0.000 6.856 359 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 359 D CA 0.000 54.039 54.000 0.065 0.000 0.868 359 D CB 0.000 40.836 40.800 0.061 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683