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 3ku4_1_C DATA FIRST_RESID 16 DATA SEQUENCE DLVQLCNPHI AAMKEDILYH FSLSTSTHDF PAMFGDVKFV CVGGSPSRMK DATA SEQUENCE AFIKYVAMEL GFXXXXADYP NICEGTDXYA MFKVGPVLSV SHGMGVPSIA DATA SEQUENCE IMLHELIKLL YHAHCSGVTL IRIGTSGGIG LEPGSVVITR QAVDPCFKPE DATA SEQUENCE FEQIVLGKRE VRNTDLDEQL VQELARCSAE LGEFPTVVGN TMCTLDFYEG DATA SEQUENCE QGRLDGALCS YTEKDKQDYL RAAYAAGIRN IEMEASVFAA MCNACGLRAA DATA SEQUENCE VVCVTLLNRL EGDQISSPHD VLAEYQQRPQ RLVGQFIKKR LM 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.297 176.300 -0.005 0.000 2.045 16 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 16 D CB 0.000 40.795 40.800 -0.007 0.000 0.688 17 L N 1.120 122.339 121.223 -0.006 0.000 2.456 17 L HA 0.192 4.533 4.340 0.001 0.000 0.272 17 L C 0.665 177.548 176.870 0.023 0.000 1.189 17 L CA -0.469 54.372 54.840 0.002 0.000 0.846 17 L CB 0.689 42.733 42.059 -0.025 0.000 1.111 17 L HN 0.151 nan 8.230 nan 0.000 0.475 18 V N 3.650 123.591 119.914 0.044 0.000 2.540 18 V HA -0.009 4.111 4.120 0.001 0.000 0.297 18 V C 0.306 176.476 176.094 0.127 0.000 1.024 18 V CA 0.001 62.339 62.300 0.064 0.000 1.105 18 V CB 0.492 32.361 31.823 0.076 0.000 0.938 18 V HN 0.642 nan 8.190 nan 0.000 0.482 19 Q N 4.136 123.973 119.800 0.060 0.000 2.377 19 Q HA 0.613 4.954 4.340 0.001 0.000 0.271 19 Q C -0.669 175.276 176.000 -0.093 0.000 1.077 19 Q CA -0.696 55.129 55.803 0.036 0.000 0.820 19 Q CB 2.855 31.600 28.738 0.010 0.000 1.347 19 Q HN 0.576 nan 8.270 nan 0.000 0.444 20 L N -0.088 120.984 121.223 -0.252 0.000 2.431 20 L HA 0.449 4.790 4.340 0.001 0.000 0.260 20 L C 0.128 176.894 176.870 -0.173 0.000 1.098 20 L CA -0.701 53.970 54.840 -0.281 0.000 0.800 20 L CB 1.060 42.820 42.059 -0.498 0.000 1.210 20 L HN 0.653 nan 8.230 nan 0.000 0.465 21 C N 1.325 120.552 119.300 -0.123 0.000 2.429 21 C HA 0.325 4.786 4.460 0.001 0.000 0.310 21 C C 0.259 175.220 174.990 -0.048 0.000 1.446 21 C CA -0.384 58.590 59.018 -0.074 0.000 1.747 21 C CB -1.738 25.973 27.740 -0.048 0.000 2.865 21 C HN 0.637 nan 8.230 nan 0.000 0.554 22 N N 1.182 119.836 118.700 -0.076 0.000 2.664 22 N HA 0.212 4.952 4.740 0.001 0.000 0.268 22 N C -1.667 173.813 175.510 -0.050 0.000 1.222 22 N CA -1.106 51.935 53.050 -0.015 0.000 0.805 22 N CB 1.664 40.164 38.487 0.022 0.000 1.399 22 N HN -0.027 nan 8.380 nan 0.000 0.547 23 P HA -0.130 nan 4.420 nan 0.000 0.221 23 P C 0.588 177.817 177.300 -0.117 0.000 1.145 23 P CA 1.230 64.258 63.100 -0.119 0.000 0.795 23 P CB 0.375 31.972 31.700 -0.172 0.000 0.775 24 H N -0.534 118.519 119.070 -0.028 0.000 2.387 24 H HA -0.061 4.495 4.556 0.001 0.000 0.299 24 H C 2.121 177.450 175.328 0.003 0.000 1.090 24 H CA 0.930 56.974 56.048 -0.008 0.000 1.332 24 H CB -0.370 29.389 29.762 -0.004 0.000 1.386 24 H HN 0.039 nan 8.280 nan 0.000 0.516 25 I N 0.628 121.255 120.570 0.095 0.000 2.142 25 I HA -0.224 3.947 4.170 0.001 0.000 0.240 25 I C 2.625 178.812 176.117 0.116 0.000 1.078 25 I CA 1.335 62.682 61.300 0.078 0.000 1.343 25 I CB -1.499 36.486 38.000 -0.026 0.000 1.046 25 I HN 0.285 nan 8.210 nan 0.000 0.405 26 A N 0.782 123.651 122.820 0.081 0.000 1.978 26 A HA -0.089 4.231 4.320 0.001 0.000 0.220 26 A C 2.326 179.968 177.584 0.098 0.000 1.170 26 A CA 1.902 54.019 52.037 0.133 0.000 0.636 26 A CB -0.649 18.413 19.000 0.104 0.000 0.810 26 A HN 0.453 nan 8.150 nan 0.000 0.448 27 A N -1.323 121.537 122.820 0.066 0.000 2.251 27 A HA 0.451 4.772 4.320 0.001 0.000 0.209 27 A C 0.972 178.598 177.584 0.070 0.000 1.187 27 A CA -0.161 51.908 52.037 0.053 0.000 0.823 27 A CB -0.329 18.684 19.000 0.022 0.000 0.846 27 A HN 0.529 nan 8.150 nan 0.000 0.486 28 M N -0.338 119.315 119.600 0.089 0.000 2.250 28 M HA 0.164 4.645 4.480 0.001 0.000 0.344 28 M C 1.258 177.598 176.300 0.066 0.000 1.150 28 M CA -0.177 55.172 55.300 0.082 0.000 1.147 28 M CB 1.236 33.889 32.600 0.089 0.000 1.498 28 M HN 0.273 nan 8.290 nan 0.000 0.461 29 K N 1.606 122.037 120.400 0.053 0.000 2.148 29 K HA -0.046 4.275 4.320 0.001 0.000 0.204 29 K C 0.201 176.820 176.600 0.032 0.000 1.050 29 K CA 1.312 57.623 56.287 0.041 0.000 0.942 29 K CB 0.459 32.982 32.500 0.037 0.000 0.724 29 K HN 0.702 nan 8.250 nan 0.000 0.446 30 E N 0.280 120.498 120.200 0.030 0.000 2.335 30 E HA 0.071 4.422 4.350 0.001 0.000 0.280 30 E C -2.051 174.546 176.600 -0.005 0.000 0.918 30 E CA -0.684 55.721 56.400 0.007 0.000 0.765 30 E CB 1.594 31.306 29.700 0.021 0.000 1.218 30 E HN 0.033 nan 8.360 nan 0.000 0.425 31 D N 4.564 124.926 120.400 -0.064 0.000 2.381 31 D HA 0.318 4.959 4.640 0.001 0.000 0.235 31 D C -0.673 175.555 176.300 -0.120 0.000 1.068 31 D CA -0.453 53.502 54.000 -0.074 0.000 0.832 31 D CB 0.741 41.519 40.800 -0.038 0.000 1.101 31 D HN 0.336 nan 8.370 nan 0.000 0.515 32 I N 4.790 125.234 120.570 -0.212 0.000 2.315 32 I HA 0.200 4.370 4.170 0.001 0.000 0.291 32 I C 0.133 175.886 176.117 -0.607 0.000 1.006 32 I CA -0.676 60.428 61.300 -0.327 0.000 1.265 32 I CB 1.390 39.170 38.000 -0.367 0.000 1.387 32 I HN 0.345 nan 8.210 nan 0.000 0.475 33 L N 7.311 128.372 121.223 -0.270 0.000 2.358 33 L HA 0.172 4.512 4.340 0.001 0.000 0.274 33 L C 0.716 177.463 176.870 -0.206 0.000 1.136 33 L CA -0.492 54.207 54.840 -0.235 0.000 0.970 33 L CB -0.279 41.815 42.059 0.058 0.000 1.314 33 L HN 0.543 nan 8.230 nan 0.000 0.427 34 Y N 0.495 120.764 120.300 -0.052 0.000 2.207 34 Y HA -0.231 4.320 4.550 0.001 0.000 0.287 34 Y C 2.330 178.092 175.900 -0.230 0.000 1.156 34 Y CA 1.268 59.265 58.100 -0.171 0.000 1.182 34 Y CB -0.472 37.799 38.460 -0.315 0.000 0.979 34 Y HN 0.559 nan 8.280 nan 0.000 0.521 35 H N -2.438 116.690 119.070 0.097 0.000 2.553 35 H HA 0.151 4.708 4.556 0.001 0.000 0.265 35 H C 1.142 176.645 175.328 0.292 0.000 0.964 35 H CA 0.505 56.652 56.048 0.164 0.000 1.156 35 H CB -0.108 29.818 29.762 0.273 0.000 1.411 35 H HN 0.440 nan 8.280 nan 0.000 0.558 36 F N 0.255 120.343 119.950 0.231 0.000 2.731 36 F HA 0.078 4.606 4.527 0.001 0.000 0.298 36 F C 0.837 176.669 175.800 0.053 0.000 1.106 36 F CA -0.361 57.715 58.000 0.127 0.000 1.329 36 F CB 0.662 39.701 39.000 0.065 0.000 1.100 36 F HN -0.173 nan 8.300 nan 0.000 0.592 37 S N 1.609 117.439 115.700 0.217 0.000 3.698 37 S HA -0.159 4.311 4.470 0.001 0.000 0.338 37 S C -0.333 174.317 174.600 0.083 0.000 1.089 37 S CA 0.159 58.440 58.200 0.136 0.000 0.991 37 S CB -1.796 61.478 63.200 0.124 0.000 0.909 37 S HN 0.235 nan 8.310 nan 0.000 0.485 38 L N 0.670 121.937 121.223 0.073 0.000 2.362 38 L HA 0.830 5.171 4.340 0.001 0.000 0.271 38 L C 0.025 177.004 176.870 0.182 0.000 1.002 38 L CA -0.409 54.383 54.840 -0.080 0.000 0.818 38 L CB 2.197 44.197 42.059 -0.098 0.000 1.298 38 L HN 0.221 nan 8.230 nan 0.000 0.420 39 S N -0.969 114.938 115.700 0.345 0.000 2.546 39 S HA 0.303 4.774 4.470 0.001 0.000 0.274 39 S C 0.760 175.643 174.600 0.471 0.000 1.121 39 S CA -0.000 58.390 58.200 0.318 0.000 0.887 39 S CB 1.761 65.073 63.200 0.185 0.000 1.094 39 S HN 0.786 nan 8.310 nan 0.000 0.474 40 T N 0.798 115.512 114.554 0.267 0.000 2.897 40 T HA -0.102 4.249 4.350 0.001 0.000 0.271 40 T C 1.699 176.483 174.700 0.140 0.000 1.084 40 T CA 1.750 63.947 62.100 0.162 0.000 1.123 40 T CB -0.626 68.084 68.868 -0.263 0.000 0.865 40 T HN 0.760 nan 8.240 nan 0.000 0.496 41 S N 1.082 116.848 115.700 0.110 0.000 2.503 41 S HA 0.024 4.494 4.470 0.001 0.000 0.217 41 S C 1.960 176.587 174.600 0.044 0.000 0.999 41 S CA 0.541 58.779 58.200 0.063 0.000 0.914 41 S CB -0.481 62.745 63.200 0.042 0.000 0.782 41 S HN 0.740 nan 8.310 nan 0.000 0.520 42 T N -2.060 112.535 114.554 0.069 0.000 2.971 42 T HA 0.365 4.715 4.350 0.001 0.000 0.252 42 T C 0.048 174.547 174.700 -0.335 0.000 1.022 42 T CA -0.166 61.875 62.100 -0.099 0.000 0.980 42 T CB -0.181 68.632 68.868 -0.093 0.000 1.044 42 T HN 0.481 nan 8.240 nan 0.000 0.501 43 H N 0.535 119.603 119.070 -0.003 0.000 2.747 43 H HA 0.638 5.195 4.556 0.001 0.000 0.371 43 H C -1.361 173.931 175.328 -0.060 0.000 1.161 43 H CA -0.969 55.009 56.048 -0.116 0.000 1.167 43 H CB 1.498 31.065 29.762 -0.325 0.000 1.732 43 H HN -0.015 nan 8.280 nan 0.000 0.544 44 D N 2.223 122.617 120.400 -0.010 0.000 2.485 44 D HA 0.076 4.716 4.640 0.001 0.000 0.221 44 D C 0.138 176.433 176.300 -0.007 0.000 1.112 44 D CA -0.210 53.800 54.000 0.017 0.000 0.911 44 D CB -0.139 40.638 40.800 -0.038 0.000 1.019 44 D HN 0.345 nan 8.370 nan 0.000 0.516 45 F N 2.844 122.823 119.950 0.048 0.000 2.102 45 F HA -0.024 4.504 4.527 0.001 0.000 0.298 45 F C -0.547 175.293 175.800 0.068 0.000 1.105 45 F CA 0.882 58.972 58.000 0.151 0.000 1.239 45 F CB -1.371 37.764 39.000 0.225 0.000 0.991 45 F HN 0.381 nan 8.300 nan 0.000 0.474 46 P HA -0.217 nan 4.420 nan 0.000 0.216 46 P C 1.472 178.768 177.300 -0.007 0.000 1.153 46 P CA 2.374 65.482 63.100 0.013 0.000 0.858 46 P CB -0.232 31.400 31.700 -0.113 0.000 0.789 47 A N -1.317 121.473 122.820 -0.050 0.000 1.930 47 A HA -0.161 4.159 4.320 0.001 0.000 0.217 47 A C 2.174 179.651 177.584 -0.178 0.000 1.175 47 A CA 1.781 53.764 52.037 -0.090 0.000 0.627 47 A CB -1.330 17.617 19.000 -0.088 0.000 0.815 47 A HN 0.119 nan 8.150 nan 0.000 0.443 48 M N -2.430 116.969 119.600 -0.335 0.000 2.193 48 M HA 0.086 4.567 4.480 0.001 0.000 0.265 48 M C 0.961 176.817 176.300 -0.741 0.000 1.071 48 M CA 1.447 56.312 55.300 -0.724 0.000 1.140 48 M CB -0.033 31.791 32.600 -1.292 0.000 1.369 48 M HN 0.489 nan 8.290 nan 0.000 0.423 49 F N -2.316 117.640 119.950 0.010 0.000 2.871 49 F HA 0.347 4.874 4.527 0.001 0.000 0.344 49 F C 2.038 177.868 175.800 0.051 0.000 1.078 49 F CA -0.312 57.710 58.000 0.038 0.000 1.149 49 F CB -0.399 38.647 39.000 0.076 0.000 1.087 49 F HN 0.048 nan 8.300 nan 0.000 0.557 50 G N 0.105 109.008 108.800 0.172 0.000 2.479 50 G HA2 -0.279 3.682 3.960 0.001 0.000 0.220 50 G HA3 -0.279 3.682 3.960 0.001 0.000 0.220 50 G C 1.274 176.237 174.900 0.105 0.000 1.115 50 G CA 1.248 46.426 45.100 0.130 0.000 0.757 50 G HN 0.193 nan 8.290 nan 0.000 0.560 51 D N -0.194 120.263 120.400 0.095 0.000 2.218 51 D HA -0.055 4.586 4.640 0.001 0.000 0.204 51 D C 1.295 177.648 176.300 0.088 0.000 0.976 51 D CA 0.039 54.087 54.000 0.081 0.000 0.853 51 D CB -0.069 40.773 40.800 0.070 0.000 0.939 51 D HN 0.096 nan 8.370 nan 0.000 0.481 52 V N 1.641 121.624 119.914 0.116 0.000 2.521 52 V HA 0.036 4.156 4.120 0.001 0.000 0.286 52 V C 1.280 177.390 176.094 0.028 0.000 1.034 52 V CA 0.325 62.692 62.300 0.111 0.000 1.045 52 V CB 1.501 33.416 31.823 0.153 0.000 0.974 52 V HN 0.021 nan 8.190 nan 0.000 0.480 53 K N 3.611 123.991 120.400 -0.033 0.000 2.436 53 K HA 0.298 4.619 4.320 0.001 0.000 0.198 53 K C -0.274 175.989 176.600 -0.563 0.000 1.174 53 K CA 0.584 56.672 56.287 -0.332 0.000 0.951 53 K CB 0.660 32.856 32.500 -0.506 0.000 1.040 53 K HN 0.527 nan 8.250 nan 0.000 0.536 54 F N 0.954 120.983 119.950 0.131 0.000 2.507 54 F HA 0.327 4.855 4.527 0.001 0.000 0.328 54 F C -0.217 175.678 175.800 0.157 0.000 1.136 54 F CA -1.142 56.959 58.000 0.168 0.000 0.930 54 F CB 1.892 41.017 39.000 0.209 0.000 1.166 54 F HN -0.448 nan 8.300 nan 0.000 0.436 55 V N 2.959 123.040 119.914 0.278 0.000 2.334 55 V HA 0.272 4.392 4.120 0.001 0.000 0.281 55 V C -0.433 175.754 176.094 0.155 0.000 1.016 55 V CA -0.796 61.619 62.300 0.191 0.000 0.832 55 V CB 1.430 33.326 31.823 0.121 0.000 0.999 55 V HN 0.936 nan 8.190 nan 0.000 0.439 56 C N 7.057 126.408 119.300 0.085 0.000 2.319 56 C HA 0.847 5.307 4.460 0.001 0.000 0.335 56 C C 0.124 175.032 174.990 -0.137 0.000 1.274 56 C CA -0.226 58.706 59.018 -0.144 0.000 1.806 56 C CB 0.247 27.618 27.740 -0.615 0.000 2.329 56 C HN 0.881 nan 8.230 nan 0.000 0.524 57 V N 4.255 124.077 119.914 -0.154 0.000 2.914 57 V HA 1.091 5.211 4.120 0.001 0.000 0.314 57 V C -0.160 175.839 176.094 -0.158 0.000 1.084 57 V CA 0.238 62.485 62.300 -0.087 0.000 0.963 57 V CB 1.435 33.289 31.823 0.051 0.000 1.025 57 V HN 1.318 nan 8.190 nan 0.000 0.432 58 G N 0.892 109.551 108.800 -0.235 0.000 2.576 58 G HA2 0.572 4.532 3.960 0.001 0.000 0.290 58 G HA3 0.572 4.532 3.960 0.001 0.000 0.290 58 G C 0.345 174.711 174.900 -0.889 0.000 1.442 58 G CA 0.013 44.862 45.100 -0.418 0.000 0.792 58 G HN 1.298 nan 8.290 nan 0.000 0.491 59 G N 0.031 108.387 108.800 -0.741 0.000 2.480 59 G HA2 0.203 4.164 3.960 0.001 0.000 0.216 59 G HA3 0.203 4.164 3.960 0.001 0.000 0.216 59 G C 1.190 175.936 174.900 -0.258 0.000 1.200 59 G CA 1.947 46.712 45.100 -0.558 0.000 0.782 59 G HN 1.713 nan 8.290 nan 0.000 0.554 60 S N 0.274 115.887 115.700 -0.145 0.000 2.578 60 S HA 0.520 4.991 4.470 0.001 0.000 0.283 60 S C -1.743 172.866 174.600 0.015 0.000 1.195 60 S CA -1.286 56.886 58.200 -0.046 0.000 1.050 60 S CB 2.576 65.759 63.200 -0.029 0.000 1.012 60 S HN -0.057 nan 8.310 nan 0.000 0.511 61 P HA -0.167 nan 4.420 nan 0.000 0.216 61 P C 1.787 179.173 177.300 0.143 0.000 1.153 61 P CA 1.880 65.084 63.100 0.173 0.000 0.858 61 P CB -0.132 31.666 31.700 0.163 0.000 0.789 62 S N -0.630 115.108 115.700 0.063 0.000 2.371 62 S HA -0.163 4.307 4.470 0.001 0.000 0.224 62 S C 2.136 176.731 174.600 -0.008 0.000 1.029 62 S CA 0.772 58.983 58.200 0.018 0.000 0.978 62 S CB -0.999 62.207 63.200 0.011 0.000 0.833 62 S HN 0.005 nan 8.310 nan 0.000 0.466 63 R N 0.319 120.815 120.500 -0.006 0.000 2.096 63 R HA -0.088 4.253 4.340 0.001 0.000 0.240 63 R C 2.028 178.339 176.300 0.018 0.000 1.139 63 R CA 1.984 58.075 56.100 -0.016 0.000 0.952 63 R CB -0.305 29.964 30.300 -0.052 0.000 0.854 63 R HN 0.365 nan 8.270 nan 0.000 0.436 64 M N 0.387 120.016 119.600 0.048 0.000 2.288 64 M HA -0.031 4.450 4.480 0.001 0.000 0.266 64 M C 2.024 178.354 176.300 0.050 0.000 1.072 64 M CA 1.300 56.677 55.300 0.128 0.000 1.132 64 M CB -0.709 32.011 32.600 0.200 0.000 1.386 64 M HN 0.111 nan 8.290 nan 0.000 0.432 65 K N 0.442 120.704 120.400 -0.231 0.000 2.057 65 K HA -0.020 4.301 4.320 0.001 0.000 0.206 65 K C 1.970 178.347 176.600 -0.372 0.000 1.050 65 K CA 1.272 57.118 56.287 -0.736 0.000 0.935 65 K CB 0.041 32.045 32.500 -0.827 0.000 0.715 65 K HN 0.207 nan 8.250 nan 0.000 0.439 66 A N 0.701 123.418 122.820 -0.172 0.000 1.940 66 A HA -0.187 4.134 4.320 0.001 0.000 0.219 66 A C 1.962 179.517 177.584 -0.048 0.000 1.176 66 A CA 1.385 53.360 52.037 -0.103 0.000 0.631 66 A CB -0.750 18.223 19.000 -0.046 0.000 0.814 66 A HN 0.543 nan 8.150 nan 0.000 0.446 67 F N -0.236 119.642 119.950 -0.121 0.000 2.113 67 F HA -0.091 4.436 4.527 0.001 0.000 0.297 67 F C 1.831 177.601 175.800 -0.050 0.000 1.103 67 F CA 1.631 59.604 58.000 -0.045 0.000 1.248 67 F CB -0.171 38.814 39.000 -0.026 0.000 0.999 67 F HN 0.185 nan 8.300 nan 0.000 0.475 68 I N 1.025 121.486 120.570 -0.182 0.000 2.226 68 I HA -0.264 3.907 4.170 0.001 0.000 0.245 68 I C 2.255 178.061 176.117 -0.520 0.000 1.100 68 I CA 1.609 62.715 61.300 -0.325 0.000 1.374 68 I CB -0.578 37.323 38.000 -0.165 0.000 1.057 68 I HN 0.077 nan 8.210 nan 0.000 0.413 69 K N -0.938 119.107 120.400 -0.592 0.000 2.026 69 K HA -0.254 4.067 4.320 0.001 0.000 0.208 69 K C 2.272 178.675 176.600 -0.328 0.000 1.048 69 K CA 1.987 57.890 56.287 -0.641 0.000 0.929 69 K CB -0.550 31.655 32.500 -0.492 0.000 0.713 69 K HN 0.354 nan 8.250 nan 0.000 0.439 70 Y N 1.087 121.181 120.300 -0.344 0.000 2.165 70 Y HA -0.239 4.312 4.550 0.001 0.000 0.286 70 Y C 2.066 177.795 175.900 -0.284 0.000 1.155 70 Y CA 1.196 59.140 58.100 -0.260 0.000 1.164 70 Y CB -0.334 37.994 38.460 -0.220 0.000 0.978 70 Y HN -0.174 nan 8.280 nan 0.000 0.513 71 V N 0.242 119.874 119.914 -0.470 0.000 2.719 71 V HA -0.115 4.006 4.120 0.001 0.000 0.252 71 V C 2.320 178.240 176.094 -0.290 0.000 1.065 71 V CA 1.530 63.542 62.300 -0.480 0.000 1.086 71 V CB -0.859 30.606 31.823 -0.596 0.000 0.700 71 V HN 0.573 nan 8.190 nan 0.000 0.467 72 A N -0.461 122.221 122.820 -0.231 0.000 1.898 72 A HA -0.152 4.168 4.320 0.001 0.000 0.216 72 A C 2.216 179.814 177.584 0.024 0.000 1.181 72 A CA 1.888 53.919 52.037 -0.009 0.000 0.620 72 A CB -0.436 18.607 19.000 0.072 0.000 0.819 72 A HN 0.453 nan 8.150 nan 0.000 0.442 73 M N -0.374 119.155 119.600 -0.118 0.000 2.065 73 M HA -0.143 4.337 4.480 0.001 0.000 0.259 73 M C 1.991 178.186 176.300 -0.176 0.000 1.069 73 M CA 1.447 56.669 55.300 -0.130 0.000 1.110 73 M CB -1.242 31.246 32.600 -0.185 0.000 1.328 73 M HN 0.379 nan 8.290 nan 0.000 0.405 74 E N 0.335 120.337 120.200 -0.329 0.000 2.110 74 E HA -0.077 4.273 4.350 0.001 0.000 0.193 74 E C 2.057 178.578 176.600 -0.131 0.000 0.988 74 E CA 0.986 57.216 56.400 -0.284 0.000 0.804 74 E CB -0.339 29.107 29.700 -0.424 0.000 0.745 74 E HN 0.528 nan 8.360 nan 0.000 0.458 75 L N -0.256 120.943 121.223 -0.041 0.000 2.599 75 L HA 0.101 4.441 4.340 0.001 0.000 0.230 75 L C 0.912 177.766 176.870 -0.027 0.000 1.141 75 L CA 0.377 55.263 54.840 0.076 0.000 0.877 75 L CB -0.243 42.025 42.059 0.348 0.000 1.009 75 L HN 0.190 nan 8.230 nan 0.000 0.447 76 G N 0.296 109.063 108.800 -0.054 0.000 2.256 76 G HA2 -0.297 3.664 3.960 0.001 0.000 0.272 76 G HA3 -0.297 3.664 3.960 0.001 0.000 0.272 76 G C -0.159 174.595 174.900 -0.244 0.000 1.076 76 G CA -0.107 44.906 45.100 -0.145 0.000 0.882 76 G HN 0.193 nan 8.290 nan 0.000 0.497 83 D N -0.949 119.245 120.400 -0.343 0.000 2.283 83 D HA 0.596 5.237 4.640 0.001 0.000 0.248 83 D C -1.446 174.540 176.300 -0.524 0.000 1.072 83 D CA 0.360 54.204 54.000 -0.260 0.000 0.929 83 D CB 0.514 41.255 40.800 -0.097 0.000 1.182 83 D HN 0.316 nan 8.370 nan 0.000 0.433 84 Y N 2.323 122.647 120.300 0.039 0.000 2.646 84 Y HA 0.312 4.862 4.550 0.001 0.000 0.334 84 Y C -1.916 174.106 175.900 0.204 0.000 1.004 84 Y CA -1.953 56.194 58.100 0.078 0.000 1.301 84 Y CB 1.284 39.736 38.460 -0.013 0.000 1.093 84 Y HN 0.219 nan 8.280 nan 0.000 0.530 85 P HA 0.017 nan 4.420 nan 0.000 0.275 85 P C -0.280 177.186 177.300 0.276 0.000 1.227 85 P CA -0.286 62.952 63.100 0.229 0.000 0.781 85 P CB 1.106 32.867 31.700 0.103 0.000 0.906 86 N N 2.679 121.490 118.700 0.185 0.000 2.475 86 N HA 0.001 4.742 4.740 0.001 0.000 0.267 86 N C 1.157 176.597 175.510 -0.116 0.000 1.169 86 N CA -0.057 52.910 53.050 -0.139 0.000 0.947 86 N CB 0.011 38.454 38.487 -0.074 0.000 1.061 86 N HN 0.163 nan 8.380 nan 0.000 0.466 87 I N 1.639 122.089 120.570 -0.200 0.000 2.500 87 I HA -0.081 4.090 4.170 0.001 0.000 0.252 87 I C 0.981 177.045 176.117 -0.089 0.000 1.142 87 I CA 0.169 61.408 61.300 -0.102 0.000 1.451 87 I CB -1.454 36.507 38.000 -0.065 0.000 1.093 87 I HN 0.416 nan 8.210 nan 0.000 0.430 88 C N 1.489 120.715 119.300 -0.125 0.000 2.553 88 C HA 0.184 4.645 4.460 0.001 0.000 0.345 88 C C 1.206 176.202 174.990 0.009 0.000 1.369 88 C CA -0.852 58.152 59.018 -0.024 0.000 2.447 88 C CB 0.556 28.310 27.740 0.022 0.000 2.358 88 C HN 0.322 nan 8.230 nan 0.000 0.676 89 E N 0.687 120.920 120.200 0.055 0.000 2.373 89 E HA 0.156 4.506 4.350 0.001 0.000 0.263 89 E C 1.143 177.772 176.600 0.049 0.000 1.073 89 E CA 0.261 56.693 56.400 0.053 0.000 0.894 89 E CB 0.566 30.305 29.700 0.065 0.000 1.008 89 E HN 0.908 nan 8.360 nan 0.000 0.420 90 G N 1.099 109.926 108.800 0.045 0.000 2.450 90 G HA2 -0.263 3.698 3.960 0.001 0.000 0.220 90 G HA3 -0.263 3.698 3.960 0.001 0.000 0.220 90 G C 1.306 176.231 174.900 0.042 0.000 1.130 90 G CA 1.460 46.587 45.100 0.045 0.000 0.760 90 G HN 0.557 nan 8.290 nan 0.000 0.557 91 T N -1.493 113.087 114.554 0.042 0.000 3.148 91 T HA 0.136 4.486 4.350 0.001 0.000 0.253 91 T C 0.530 175.254 174.700 0.041 0.000 1.134 91 T CA 0.026 62.148 62.100 0.036 0.000 1.051 91 T CB 0.149 69.037 68.868 0.034 0.000 0.959 91 T HN 0.093 nan 8.240 nan 0.000 0.525 95 A N 3.921 126.817 122.820 0.126 0.000 2.354 95 A HA 0.978 5.298 4.320 0.001 0.000 0.321 95 A C -1.093 176.288 177.584 -0.339 0.000 1.125 95 A CA -0.855 51.101 52.037 -0.135 0.000 0.799 95 A CB 2.125 21.076 19.000 -0.080 0.000 1.293 95 A HN 0.792 nan 8.150 nan 0.000 0.452 96 M N 1.574 120.733 119.600 -0.735 0.000 2.277 96 M HA 0.675 5.156 4.480 0.001 0.000 0.282 96 M C -2.327 173.482 176.300 -0.820 0.000 1.074 96 M CA -0.274 54.661 55.300 -0.608 0.000 0.954 96 M CB 1.228 33.547 32.600 -0.469 0.000 1.672 96 M HN 0.634 nan 8.290 nan 0.000 0.471 97 F N 2.546 122.523 119.950 0.045 0.000 2.588 97 F HA 0.689 5.217 4.527 0.001 0.000 0.314 97 F C -0.565 175.292 175.800 0.095 0.000 1.069 97 F CA -0.789 57.260 58.000 0.081 0.000 0.931 97 F CB 1.956 41.010 39.000 0.089 0.000 1.260 97 F HN 0.435 nan 8.300 nan 0.000 0.465 98 K N 1.314 121.878 120.400 0.274 0.000 2.468 98 K HA 0.781 5.102 4.320 0.001 0.000 0.252 98 K C -2.276 174.386 176.600 0.102 0.000 0.932 98 K CA -0.785 55.605 56.287 0.172 0.000 0.794 98 K CB 2.738 35.324 32.500 0.143 0.000 1.241 98 K HN 0.601 nan 8.250 nan 0.000 0.428 99 V N 4.550 124.461 119.914 -0.005 0.000 2.612 99 V HA 0.614 4.735 4.120 0.001 0.000 0.301 99 V C 0.263 176.109 176.094 -0.414 0.000 1.059 99 V CA 0.864 63.032 62.300 -0.220 0.000 0.886 99 V CB 0.785 32.471 31.823 -0.228 0.000 1.007 99 V HN 1.144 nan 8.190 nan 0.000 0.426 100 G N 8.318 116.815 108.800 -0.506 0.000 2.596 100 G HA2 -0.203 3.758 3.960 0.001 0.000 0.295 100 G HA3 -0.203 3.758 3.960 0.001 0.000 0.295 100 G C -1.531 173.334 174.900 -0.057 0.000 1.240 100 G CA 0.400 45.304 45.100 -0.326 0.000 0.985 100 G HN 0.818 nan 8.290 nan 0.000 0.555 101 P HA 0.348 nan 4.420 nan 0.000 0.256 101 P C -0.083 177.354 177.300 0.227 0.000 1.384 101 P CA 0.268 63.459 63.100 0.151 0.000 0.879 101 P CB 0.159 31.985 31.700 0.210 0.000 1.403 102 V N 1.430 121.445 119.914 0.169 0.000 2.417 102 V HA 0.334 4.455 4.120 0.001 0.000 0.291 102 V C -0.007 176.212 176.094 0.208 0.000 1.024 102 V CA -0.844 61.599 62.300 0.238 0.000 0.861 102 V CB 1.999 33.932 31.823 0.183 0.000 0.985 102 V HN -0.061 nan 8.190 nan 0.000 0.436 103 L N 4.157 125.524 121.223 0.240 0.000 2.346 103 L HA 0.754 5.095 4.340 0.001 0.000 0.276 103 L C -0.066 176.934 176.870 0.217 0.000 1.006 103 L CA 0.374 55.333 54.840 0.198 0.000 0.817 103 L CB 2.115 44.251 42.059 0.128 0.000 1.272 103 L HN 0.677 nan 8.230 nan 0.000 0.421 104 S N 3.781 119.621 115.700 0.232 0.000 2.552 104 S HA 0.865 5.336 4.470 0.001 0.000 0.314 104 S C -1.383 173.316 174.600 0.164 0.000 1.099 104 S CA -0.476 57.878 58.200 0.256 0.000 1.070 104 S CB 0.964 64.437 63.200 0.455 0.000 0.998 104 S HN 0.410 nan 8.310 nan 0.000 0.474 105 V N 4.182 124.136 119.914 0.068 0.000 2.686 105 V HA 0.587 4.708 4.120 0.001 0.000 0.306 105 V C 0.111 176.223 176.094 0.031 0.000 1.065 105 V CA -1.012 61.290 62.300 0.004 0.000 0.894 105 V CB 1.735 33.523 31.823 -0.058 0.000 1.004 105 V HN 0.944 nan 8.190 nan 0.000 0.424 106 S N 1.658 117.399 115.700 0.069 0.000 2.610 106 S HA 0.484 4.954 4.470 0.001 0.000 0.273 106 S C 0.345 175.052 174.600 0.177 0.000 1.274 106 S CA -0.020 58.203 58.200 0.038 0.000 1.023 106 S CB 0.892 64.141 63.200 0.082 0.000 0.962 106 S HN 1.142 nan 8.310 nan 0.000 0.523 107 H N -0.349 118.836 119.070 0.192 0.000 3.058 107 H HA 0.541 5.098 4.556 0.001 0.000 0.266 107 H C 0.948 176.479 175.328 0.338 0.000 1.135 107 H CA -0.379 55.811 56.048 0.237 0.000 1.174 107 H CB -0.482 29.313 29.762 0.053 0.000 1.581 107 H HN 1.199 nan 8.280 nan 0.000 0.553 108 G N 1.159 110.141 108.800 0.304 0.000 2.782 108 G HA2 -0.213 3.748 3.960 0.001 0.000 0.228 108 G HA3 -0.213 3.748 3.960 0.001 0.000 0.228 108 G C -0.097 174.960 174.900 0.263 0.000 1.372 108 G CA -0.239 44.989 45.100 0.214 0.000 0.862 108 G HN 0.784 nan 8.290 nan 0.000 0.547 109 M N -0.410 119.273 119.600 0.138 0.000 2.363 109 M HA 0.791 5.271 4.480 0.001 0.000 0.343 109 M C 0.575 176.927 176.300 0.086 0.000 1.165 109 M CA 0.305 55.672 55.300 0.111 0.000 1.046 109 M CB 1.890 34.508 32.600 0.031 0.000 1.648 109 M HN 2.854 nan 8.290 nan 0.000 0.452 110 G N 1.048 109.887 108.800 0.064 0.000 2.712 110 G HA2 -0.072 3.888 3.960 0.001 0.000 0.686 110 G HA3 -0.072 3.888 3.960 0.001 0.000 0.686 110 G C -0.062 174.855 174.900 0.029 0.000 1.181 110 G CA -0.614 44.514 45.100 0.048 0.000 0.762 110 G HN 0.924 nan 8.290 nan 0.000 0.641 111 V N 2.291 122.224 119.914 0.031 0.000 2.250 111 V HA -0.216 3.905 4.120 0.001 0.000 0.253 111 V C 0.740 176.859 176.094 0.043 0.000 1.065 111 V CA 3.134 65.447 62.300 0.023 0.000 1.039 111 V CB -1.166 30.724 31.823 0.112 0.000 0.647 111 V HN 0.712 nan 8.190 nan 0.000 0.446 112 P HA -0.128 nan 4.420 nan 0.000 0.216 112 P C 2.090 179.432 177.300 0.070 0.000 1.150 112 P CA 1.996 65.140 63.100 0.073 0.000 0.837 112 P CB -0.103 31.638 31.700 0.068 0.000 0.786 113 S N -1.015 114.739 115.700 0.089 0.000 2.355 113 S HA -0.139 4.332 4.470 0.001 0.000 0.222 113 S C 1.821 176.521 174.600 0.166 0.000 1.031 113 S CA 0.902 59.203 58.200 0.169 0.000 0.993 113 S CB -0.927 62.391 63.200 0.196 0.000 0.859 113 S HN -0.043 nan 8.310 nan 0.000 0.453 114 I N 1.988 122.588 120.570 0.050 0.000 2.315 114 I HA 0.072 4.243 4.170 0.001 0.000 0.248 114 I C 2.227 178.299 176.117 -0.075 0.000 1.117 114 I CA 1.315 62.569 61.300 -0.076 0.000 1.404 114 I CB -0.942 36.842 38.000 -0.360 0.000 1.071 114 I HN 0.277 nan 8.210 nan 0.000 0.419 115 A N 0.675 123.475 122.820 -0.033 0.000 1.908 115 A HA -0.177 4.143 4.320 0.001 0.000 0.218 115 A C 2.353 179.985 177.584 0.081 0.000 1.181 115 A CA 2.154 54.197 52.037 0.010 0.000 0.627 115 A CB -1.005 18.045 19.000 0.082 0.000 0.818 115 A HN 0.522 nan 8.150 nan 0.000 0.445 116 I N -1.050 119.535 120.570 0.024 0.000 2.202 116 I HA -0.248 3.923 4.170 0.001 0.000 0.242 116 I C 2.750 178.743 176.117 -0.206 0.000 1.091 116 I CA 1.463 62.734 61.300 -0.048 0.000 1.368 116 I CB -0.278 37.631 38.000 -0.153 0.000 1.058 116 I HN 0.385 nan 8.210 nan 0.000 0.410 117 M N 0.908 120.263 119.600 -0.408 0.000 2.080 117 M HA -0.227 4.254 4.480 0.001 0.000 0.260 117 M C 2.349 178.545 176.300 -0.173 0.000 1.068 117 M CA 2.074 57.037 55.300 -0.562 0.000 1.109 117 M CB -0.543 31.651 32.600 -0.675 0.000 1.342 117 M HN 0.219 nan 8.290 nan 0.000 0.405 118 L N -1.024 120.134 121.223 -0.108 0.000 2.046 118 L HA -0.261 4.080 4.340 0.001 0.000 0.208 118 L C 2.346 179.150 176.870 -0.110 0.000 1.077 118 L CA 1.448 56.239 54.840 -0.082 0.000 0.747 118 L CB -1.064 40.921 42.059 -0.123 0.000 0.896 118 L HN 0.379 nan 8.230 nan 0.000 0.432 119 H N -0.184 118.833 119.070 -0.088 0.000 2.319 119 H HA -0.182 4.374 4.556 0.001 0.000 0.299 119 H C 2.272 177.555 175.328 -0.074 0.000 1.092 119 H CA 1.896 57.899 56.048 -0.075 0.000 1.302 119 H CB 0.137 29.862 29.762 -0.062 0.000 1.373 119 H HN 0.349 nan 8.280 nan 0.000 0.497 120 E N -0.258 119.937 120.200 -0.007 0.000 2.107 120 E HA -0.114 4.237 4.350 0.001 0.000 0.191 120 E C 1.998 178.681 176.600 0.137 0.000 0.982 120 E CA 0.621 56.972 56.400 -0.081 0.000 0.809 120 E CB 0.018 29.405 29.700 -0.522 0.000 0.756 120 E HN 0.243 nan 8.360 nan 0.000 0.459 121 L N 1.226 122.576 121.223 0.212 0.000 2.027 121 L HA -0.118 4.223 4.340 0.001 0.000 0.206 121 L C 2.017 178.934 176.870 0.080 0.000 1.074 121 L CA 1.505 56.481 54.840 0.227 0.000 0.745 121 L CB -0.266 41.891 42.059 0.164 0.000 0.898 121 L HN 0.062 nan 8.230 nan 0.000 0.433 122 I N -0.535 120.049 120.570 0.023 0.000 2.286 122 I HA -0.305 3.866 4.170 0.001 0.000 0.248 122 I C 2.434 178.549 176.117 -0.003 0.000 1.115 122 I CA 1.320 62.611 61.300 -0.015 0.000 1.392 122 I CB -0.381 37.574 38.000 -0.077 0.000 1.065 122 I HN 0.263 nan 8.210 nan 0.000 0.418 123 K N 0.580 120.978 120.400 -0.004 0.000 2.097 123 K HA -0.169 4.151 4.320 0.001 0.000 0.205 123 K C 2.182 178.776 176.600 -0.009 0.000 1.050 123 K CA 1.209 57.465 56.287 -0.051 0.000 0.938 123 K CB -0.257 32.232 32.500 -0.017 0.000 0.718 123 K HN 0.295 nan 8.250 nan 0.000 0.442 124 L N 1.316 122.603 121.223 0.107 0.000 2.012 124 L HA -0.220 4.121 4.340 0.001 0.000 0.210 124 L C 2.034 178.988 176.870 0.140 0.000 1.073 124 L CA 1.414 56.364 54.840 0.183 0.000 0.748 124 L CB -0.168 41.981 42.059 0.151 0.000 0.891 124 L HN 0.152 nan 8.230 nan 0.000 0.431 125 L N -1.376 119.890 121.223 0.072 0.000 2.141 125 L HA -0.233 4.108 4.340 0.001 0.000 0.209 125 L C 2.500 179.435 176.870 0.109 0.000 1.094 125 L CA 1.394 56.283 54.840 0.082 0.000 0.763 125 L CB -0.720 41.368 42.059 0.048 0.000 0.908 125 L HN 0.398 nan 8.230 nan 0.000 0.437 126 Y N 0.384 120.644 120.300 -0.066 0.000 2.163 126 Y HA -0.285 4.266 4.550 0.001 0.000 0.288 126 Y C 2.531 178.406 175.900 -0.041 0.000 1.136 126 Y CA 1.859 59.897 58.100 -0.103 0.000 1.147 126 Y CB -0.330 37.982 38.460 -0.246 0.000 0.987 126 Y HN 0.173 nan 8.280 nan 0.000 0.509 127 H N -0.623 118.366 119.070 -0.134 0.000 2.491 127 H HA 0.043 4.600 4.556 0.001 0.000 0.290 127 H C 2.001 177.239 175.328 -0.151 0.000 1.050 127 H CA 0.640 56.505 56.048 -0.304 0.000 1.309 127 H CB 0.046 29.441 29.762 -0.613 0.000 1.392 127 H HN 0.467 nan 8.280 nan 0.000 0.554 128 A N -0.381 122.526 122.820 0.145 0.000 2.218 128 A HA -0.001 4.320 4.320 0.001 0.000 0.209 128 A C 0.019 177.653 177.584 0.082 0.000 1.168 128 A CA 0.176 52.325 52.037 0.186 0.000 0.804 128 A CB -0.435 18.787 19.000 0.370 0.000 0.834 128 A HN 0.708 nan 8.150 nan 0.000 0.482 129 H N -2.141 116.919 119.070 -0.018 0.000 2.791 129 H HA -0.175 4.382 4.556 0.001 0.000 0.302 129 H C -0.109 175.222 175.328 0.005 0.000 1.198 129 H CA -0.208 55.812 56.048 -0.046 0.000 1.145 129 H CB -2.399 27.341 29.762 -0.036 0.000 1.385 129 H HN 0.568 nan 8.280 nan 0.000 0.409 130 C N 1.594 120.976 119.300 0.136 0.000 2.689 130 C HA 0.398 4.859 4.460 0.001 0.000 0.409 130 C C 1.146 176.168 174.990 0.053 0.000 1.293 130 C CA 0.354 59.426 59.018 0.091 0.000 2.136 130 C CB 0.796 28.586 27.740 0.082 0.000 2.719 130 C HN 0.629 nan 8.230 nan 0.000 0.644 131 S N 0.102 115.817 115.700 0.026 0.000 2.569 131 S HA 0.702 5.172 4.470 0.001 0.000 0.280 131 S C -0.004 174.581 174.600 -0.025 0.000 1.111 131 S CA 0.149 58.351 58.200 0.004 0.000 0.887 131 S CB 1.363 64.566 63.200 0.006 0.000 1.095 131 S HN 2.287 nan 8.310 nan 0.000 0.476 132 G N 0.606 109.388 108.800 -0.031 0.000 2.366 132 G HA2 -0.157 3.804 3.960 0.001 0.000 0.299 132 G HA3 -0.157 3.804 3.960 0.001 0.000 0.299 132 G C -0.094 174.744 174.900 -0.103 0.000 1.020 132 G CA 0.182 45.250 45.100 -0.053 0.000 1.026 132 G HN 1.188 nan 8.290 nan 0.000 0.512 133 V N -0.022 119.846 119.914 -0.076 0.000 2.743 133 V HA 0.723 4.844 4.120 0.001 0.000 0.301 133 V C 0.773 176.835 176.094 -0.053 0.000 1.057 133 V CA -0.016 62.226 62.300 -0.097 0.000 1.006 133 V CB 1.837 33.638 31.823 -0.038 0.000 1.024 133 V HN 0.408 nan 8.190 nan 0.000 0.473 134 T N 4.861 119.396 114.554 -0.031 0.000 2.824 134 T HA 0.658 5.009 4.350 0.001 0.000 0.282 134 T C -0.797 174.007 174.700 0.173 0.000 0.993 134 T CA -0.362 61.809 62.100 0.117 0.000 0.967 134 T CB 1.313 70.365 68.868 0.306 0.000 0.960 134 T HN 0.254 nan 8.240 nan 0.000 0.441 135 L N 3.685 124.999 121.223 0.152 0.000 2.307 135 L HA 0.632 4.973 4.340 0.001 0.000 0.284 135 L C -0.546 176.509 176.870 0.309 0.000 1.023 135 L CA -0.308 54.665 54.840 0.222 0.000 0.810 135 L CB 1.216 43.391 42.059 0.193 0.000 1.231 135 L HN 0.607 nan 8.230 nan 0.000 0.423 136 I N 3.225 123.928 120.570 0.222 0.000 2.478 136 I HA 0.439 4.609 4.170 0.001 0.000 0.287 136 I C -0.261 175.766 176.117 -0.151 0.000 1.042 136 I CA -0.740 60.606 61.300 0.077 0.000 1.067 136 I CB 1.940 39.939 38.000 -0.002 0.000 1.233 136 I HN 0.550 nan 8.210 nan 0.000 0.431 137 R N 7.478 127.726 120.500 -0.420 0.000 2.308 137 R HA 0.561 4.901 4.340 0.001 0.000 0.305 137 R C -0.761 175.347 176.300 -0.320 0.000 1.053 137 R CA -0.437 55.330 56.100 -0.556 0.000 0.957 137 R CB 0.921 30.602 30.300 -1.031 0.000 1.022 137 R HN 0.647 nan 8.270 nan 0.000 0.461 138 I N 1.033 121.441 120.570 -0.270 0.000 2.603 138 I HA 0.885 5.056 4.170 0.001 0.000 0.300 138 I C -0.238 175.779 176.117 -0.167 0.000 1.017 138 I CA -0.647 60.526 61.300 -0.211 0.000 1.098 138 I CB 1.297 39.158 38.000 -0.232 0.000 1.279 138 I HN 0.836 nan 8.210 nan 0.000 0.437 139 G N 3.503 112.223 108.800 -0.133 0.000 2.348 139 G HA2 0.421 4.382 3.960 0.001 0.000 0.296 139 G HA3 0.421 4.382 3.960 0.001 0.000 0.296 139 G C -1.410 173.437 174.900 -0.089 0.000 1.258 139 G CA -0.394 44.644 45.100 -0.103 0.000 0.868 139 G HN 0.780 nan 8.290 nan 0.000 0.488 140 T N 0.107 114.621 114.554 -0.066 0.000 2.949 140 T HA 0.833 5.184 4.350 0.001 0.000 0.287 140 T C -0.117 174.562 174.700 -0.036 0.000 1.034 140 T CA 0.310 62.378 62.100 -0.053 0.000 1.018 140 T CB 1.355 70.199 68.868 -0.040 0.000 1.135 140 T HN 1.640 nan 8.240 nan 0.000 0.532 141 S N -0.530 115.155 115.700 -0.024 0.000 2.587 141 S HA 0.680 5.151 4.470 0.001 0.000 0.269 141 S C -0.445 174.161 174.600 0.011 0.000 1.154 141 S CA -1.052 57.145 58.200 -0.004 0.000 0.824 141 S CB 1.113 64.300 63.200 -0.020 0.000 1.118 141 S HN 0.976 nan 8.310 nan 0.000 0.462 142 G N -0.013 108.808 108.800 0.035 0.000 2.355 142 G HA2 0.553 4.513 3.960 0.001 0.000 0.276 142 G HA3 0.553 4.513 3.960 0.001 0.000 0.276 142 G C 0.335 175.243 174.900 0.013 0.000 1.198 142 G CA -0.245 44.877 45.100 0.035 0.000 0.876 142 G HN 1.038 nan 8.290 nan 0.000 0.478 143 G N 0.278 109.081 108.800 0.004 0.000 2.476 143 G HA2 0.543 4.503 3.960 0.001 0.000 0.286 143 G HA3 0.543 4.503 3.960 0.001 0.000 0.286 143 G C -0.410 174.498 174.900 0.013 0.000 1.177 143 G CA -0.709 44.391 45.100 -0.001 0.000 0.870 143 G HN 0.659 nan 8.290 nan 0.000 0.528 144 I N 1.116 121.706 120.570 0.032 0.000 2.448 144 I HA 0.424 4.594 4.170 0.001 0.000 0.281 144 I C 0.908 177.115 176.117 0.149 0.000 1.027 144 I CA -0.186 61.154 61.300 0.066 0.000 1.111 144 I CB 1.689 39.733 38.000 0.075 0.000 1.236 144 I HN 0.880 nan 8.210 nan 0.000 0.452 145 G N 5.360 114.178 108.800 0.031 0.000 2.143 145 G HA2 -0.217 3.744 3.960 0.001 0.000 0.248 145 G HA3 -0.217 3.744 3.960 0.001 0.000 0.248 145 G C -0.271 174.668 174.900 0.065 0.000 0.991 145 G CA -0.133 44.951 45.100 -0.027 0.000 0.689 145 G HN 0.479 nan 8.290 nan 0.000 0.522 146 L N 0.257 121.505 121.223 0.042 0.000 2.370 146 L HA 0.528 4.868 4.340 0.001 0.000 0.266 146 L C 0.810 177.674 176.870 -0.010 0.000 1.002 146 L CA -1.324 53.528 54.840 0.020 0.000 0.818 146 L CB 1.596 43.660 42.059 0.009 0.000 1.325 146 L HN 0.431 nan 8.230 nan 0.000 0.418 147 E N 1.388 121.577 120.200 -0.017 0.000 2.415 147 E HA 0.158 4.509 4.350 0.001 0.000 0.262 147 E C -2.493 174.068 176.600 -0.065 0.000 1.038 147 E CA -1.714 54.672 56.400 -0.024 0.000 0.921 147 E CB -0.112 29.579 29.700 -0.015 0.000 0.950 147 E HN 0.193 nan 8.360 nan 0.000 0.438 148 P HA 0.009 nan 4.420 nan 0.000 0.266 148 P C 0.661 177.713 177.300 -0.413 0.000 1.195 148 P CA 1.276 64.319 63.100 -0.094 0.000 0.768 148 P CB 0.565 32.327 31.700 0.102 0.000 0.838 149 G N 1.136 109.431 108.800 -0.842 0.000 2.175 149 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 149 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 149 G C 0.291 174.816 174.900 -0.626 0.000 0.982 149 G CA -0.026 44.179 45.100 -1.492 0.000 0.641 149 G HN 0.577 nan 8.290 nan 0.000 0.527 150 S N -0.295 115.200 115.700 -0.342 0.000 2.564 150 S HA 0.531 5.002 4.470 0.001 0.000 0.278 150 S C 0.499 175.002 174.600 -0.161 0.000 1.333 150 S CA -0.207 57.895 58.200 -0.163 0.000 1.048 150 S CB 2.240 65.388 63.200 -0.086 0.000 0.900 150 S HN 0.646 nan 8.310 nan 0.000 0.505 151 V N 3.313 123.182 119.914 -0.075 0.000 2.472 151 V HA 0.418 4.539 4.120 0.001 0.000 0.290 151 V C -0.222 175.855 176.094 -0.028 0.000 1.037 151 V CA -0.571 61.684 62.300 -0.075 0.000 0.908 151 V CB 1.741 33.544 31.823 -0.033 0.000 0.985 151 V HN 0.659 nan 8.190 nan 0.000 0.454 152 V N 6.061 125.946 119.914 -0.048 0.000 2.448 152 V HA 0.478 4.599 4.120 0.001 0.000 0.295 152 V C -0.171 175.900 176.094 -0.039 0.000 1.025 152 V CA -0.447 61.829 62.300 -0.040 0.000 0.859 152 V CB 1.740 33.533 31.823 -0.051 0.000 0.988 152 V HN 0.655 nan 8.190 nan 0.000 0.431 153 I N 3.848 124.399 120.570 -0.031 0.000 2.312 153 I HA 0.244 4.415 4.170 0.001 0.000 0.291 153 I C 0.565 176.660 176.117 -0.037 0.000 1.031 153 I CA 0.003 61.282 61.300 -0.035 0.000 1.293 153 I CB 1.387 39.370 38.000 -0.029 0.000 1.403 153 I HN 0.531 nan 8.210 nan 0.000 0.484 154 T N 6.562 121.096 114.554 -0.034 0.000 2.779 154 T HA 0.132 4.482 4.350 0.001 0.000 0.296 154 T C 1.123 175.810 174.700 -0.021 0.000 0.938 154 T CA -0.225 61.859 62.100 -0.027 0.000 1.119 154 T CB 1.182 70.041 68.868 -0.015 0.000 0.891 154 T HN 0.578 nan 8.240 nan 0.000 0.526 155 R N 2.427 122.910 120.500 -0.027 0.000 2.075 155 R HA 0.104 4.445 4.340 0.001 0.000 0.220 155 R C 0.187 176.477 176.300 -0.016 0.000 1.118 155 R CA 0.847 56.933 56.100 -0.024 0.000 0.986 155 R CB 0.368 30.649 30.300 -0.032 0.000 0.884 155 R HN 0.624 nan 8.270 nan 0.000 0.439 156 Q N 0.015 119.805 119.800 -0.016 0.000 2.292 156 Q HA 0.417 4.758 4.340 0.001 0.000 0.270 156 Q C -1.560 174.442 176.000 0.004 0.000 1.024 156 Q CA -0.656 55.145 55.803 -0.004 0.000 0.768 156 Q CB 2.356 31.093 28.738 -0.003 0.000 1.250 156 Q HN 0.301 nan 8.270 nan 0.000 0.447 157 A N 2.229 125.060 122.820 0.017 0.000 2.425 157 A HA 0.511 4.832 4.320 0.001 0.000 0.249 157 A C -0.434 177.179 177.584 0.048 0.000 1.084 157 A CA -0.090 51.964 52.037 0.029 0.000 0.781 157 A CB 0.639 19.658 19.000 0.031 0.000 1.019 157 A HN 0.484 nan 8.150 nan 0.000 0.490 158 V N 2.769 122.722 119.914 0.065 0.000 2.925 158 V HA 0.378 4.499 4.120 0.001 0.000 0.311 158 V C -0.759 175.416 176.094 0.134 0.000 1.104 158 V CA -0.537 61.821 62.300 0.097 0.000 0.954 158 V CB 2.300 34.176 31.823 0.088 0.000 1.022 158 V HN 1.168 nan 8.190 nan 0.000 0.427 159 D N 5.041 125.529 120.400 0.147 0.000 2.433 159 D HA 0.340 4.981 4.640 0.001 0.000 0.255 159 D C -2.174 174.232 176.300 0.177 0.000 1.226 159 D CA -1.946 52.142 54.000 0.147 0.000 1.015 159 D CB 0.525 41.389 40.800 0.107 0.000 1.091 159 D HN 0.241 nan 8.370 nan 0.000 0.527 160 P HA 0.088 nan 4.420 nan 0.000 0.234 160 P C 0.297 177.621 177.300 0.040 0.000 1.167 160 P CA 0.545 63.764 63.100 0.198 0.000 0.763 160 P CB 0.041 31.823 31.700 0.136 0.000 0.835 161 C N -2.329 116.913 119.300 -0.097 0.000 2.855 161 C HA 0.346 4.807 4.460 0.001 0.000 0.279 161 C C 0.874 175.613 174.990 -0.417 0.000 1.270 161 C CA -0.189 58.591 59.018 -0.396 0.000 1.702 161 C CB -2.090 25.528 27.740 -0.203 0.000 1.949 161 C HN 0.309 nan 8.230 nan 0.000 0.618 162 F N -0.482 119.488 119.950 0.032 0.000 2.795 162 F HA -0.191 4.337 4.527 0.001 0.000 0.297 162 F C 0.542 176.344 175.800 0.004 0.000 0.699 162 F CA 0.074 58.074 58.000 -0.001 0.000 1.384 162 F CB -1.861 37.122 39.000 -0.028 0.000 1.672 162 F HN 0.262 nan 8.300 nan 0.000 0.345 163 K N 2.871 123.359 120.400 0.146 0.000 2.143 163 K HA 0.269 4.590 4.320 0.001 0.000 0.272 163 K C -2.046 174.606 176.600 0.085 0.000 1.001 163 K CA -1.652 54.690 56.287 0.091 0.000 0.915 163 K CB 0.796 33.324 32.500 0.048 0.000 1.047 163 K HN -0.226 nan 8.250 nan 0.000 0.458 164 P HA -0.023 nan 4.420 nan 0.000 0.225 164 P C -1.425 175.913 177.300 0.063 0.000 1.768 164 P CA 0.177 63.312 63.100 0.059 0.000 0.943 164 P CB -0.254 31.468 31.700 0.037 0.000 1.936 165 E N 0.315 120.565 120.200 0.083 0.000 2.383 165 E HA 0.498 4.849 4.350 0.001 0.000 0.275 165 E C -1.758 174.940 176.600 0.163 0.000 0.918 165 E CA -1.180 55.277 56.400 0.096 0.000 0.764 165 E CB 1.731 31.461 29.700 0.051 0.000 1.252 165 E HN 0.002 nan 8.360 nan 0.000 0.449 166 F N 1.487 121.438 119.950 0.003 0.000 2.449 166 F HA 0.328 4.855 4.527 0.001 0.000 0.342 166 F C -0.357 175.444 175.800 0.002 0.000 1.127 166 F CA -0.637 57.366 58.000 0.005 0.000 0.975 166 F CB 1.517 40.517 39.000 0.001 0.000 1.146 166 F HN 0.604 nan 8.300 nan 0.000 0.444 167 E N 6.440 126.297 120.200 -0.573 0.000 2.216 167 E HA 0.356 4.707 4.350 0.001 0.000 0.279 167 E C -1.292 174.857 176.600 -0.750 0.000 0.997 167 E CA -0.458 55.656 56.400 -0.477 0.000 0.817 167 E CB 1.297 30.835 29.700 -0.270 0.000 1.096 167 E HN 0.836 nan 8.360 nan 0.000 0.393 168 Q N 3.186 122.729 119.800 -0.428 0.000 2.511 168 Q HA 0.465 4.806 4.340 0.001 0.000 0.289 168 Q C -1.310 174.607 176.000 -0.139 0.000 1.021 168 Q CA -0.921 54.699 55.803 -0.305 0.000 0.785 168 Q CB 1.149 29.761 28.738 -0.211 0.000 1.472 168 Q HN 0.510 nan 8.270 nan 0.000 0.411 169 I N 1.489 122.008 120.570 -0.086 0.000 2.362 169 I HA 0.381 4.551 4.170 0.001 0.000 0.289 169 I C -0.953 175.149 176.117 -0.025 0.000 0.994 169 I CA -1.035 60.235 61.300 -0.051 0.000 1.158 169 I CB 2.064 40.038 38.000 -0.044 0.000 1.315 169 I HN 0.408 nan 8.210 nan 0.000 0.451 170 V N 7.813 127.716 119.914 -0.019 0.000 2.305 170 V HA 0.338 4.458 4.120 0.001 0.000 0.275 170 V C 0.460 176.547 176.094 -0.010 0.000 1.020 170 V CA -0.531 61.764 62.300 -0.008 0.000 0.811 170 V CB 0.744 32.568 31.823 0.002 0.000 1.031 170 V HN 0.754 nan 8.190 nan 0.000 0.439 171 L N 3.818 125.034 121.223 -0.012 0.000 4.236 171 L HA -0.201 4.139 4.340 0.001 0.000 0.399 171 L C 1.263 178.126 176.870 -0.013 0.000 1.146 171 L CA 0.507 55.340 54.840 -0.012 0.000 0.947 171 L CB -1.509 40.544 42.059 -0.009 0.000 2.149 171 L HN 1.017 nan 8.230 nan 0.000 0.705 172 G N -1.155 107.635 108.800 -0.016 0.000 2.175 172 G HA2 -0.233 3.728 3.960 0.001 0.000 0.244 172 G HA3 -0.233 3.728 3.960 0.001 0.000 0.244 172 G C 0.150 175.038 174.900 -0.019 0.000 0.982 172 G CA 0.429 45.519 45.100 -0.017 0.000 0.641 172 G HN 0.198 nan 8.290 nan 0.000 0.527 173 K N 0.477 120.865 120.400 -0.020 0.000 2.206 173 K HA 0.575 4.896 4.320 0.001 0.000 0.264 173 K C 0.211 176.793 176.600 -0.031 0.000 0.967 173 K CA -1.070 55.204 56.287 -0.022 0.000 0.844 173 K CB 1.674 34.164 32.500 -0.017 0.000 1.099 173 K HN 0.152 nan 8.250 nan 0.000 0.441 174 R N 1.534 122.012 120.500 -0.037 0.000 2.484 174 R HA 0.049 4.389 4.340 0.001 0.000 0.293 174 R C -0.084 176.188 176.300 -0.046 0.000 1.023 174 R CA 0.528 56.597 56.100 -0.052 0.000 1.037 174 R CB 0.159 30.427 30.300 -0.053 0.000 0.951 174 R HN 0.524 nan 8.270 nan 0.000 0.418 175 E N 1.070 121.236 120.200 -0.058 0.000 2.244 175 E HA 0.553 4.904 4.350 0.001 0.000 0.266 175 E C -1.237 175.325 176.600 -0.063 0.000 0.914 175 E CA -0.855 55.519 56.400 -0.044 0.000 0.794 175 E CB 1.960 31.646 29.700 -0.023 0.000 1.210 175 E HN 0.171 nan 8.360 nan 0.000 0.414 176 V N 2.682 122.575 119.914 -0.035 0.000 2.760 176 V HA 0.563 4.684 4.120 0.001 0.000 0.309 176 V C -0.670 175.431 176.094 0.012 0.000 1.077 176 V CA -0.877 61.406 62.300 -0.028 0.000 0.910 176 V CB 1.920 33.727 31.823 -0.028 0.000 1.008 176 V HN 0.603 nan 8.190 nan 0.000 0.424 177 R N 2.135 122.665 120.500 0.051 0.000 2.686 177 R HA 0.429 4.770 4.340 0.001 0.000 0.283 177 R C -0.807 175.537 176.300 0.073 0.000 0.978 177 R CA -0.922 55.218 56.100 0.066 0.000 0.897 177 R CB 2.346 32.702 30.300 0.095 0.000 1.192 177 R HN 0.811 nan 8.270 nan 0.000 0.457 178 N N 0.283 119.005 118.700 0.038 0.000 2.518 178 N HA -0.006 4.735 4.740 0.001 0.000 0.266 178 N C 0.164 175.689 175.510 0.024 0.000 1.196 178 N CA 0.220 53.288 53.050 0.030 0.000 0.947 178 N CB 0.824 39.317 38.487 0.010 0.000 1.098 178 N HN 0.623 nan 8.380 nan 0.000 0.450 179 T N -1.442 113.129 114.554 0.030 0.000 3.293 179 T HA 0.274 4.625 4.350 0.001 0.000 0.276 179 T C -0.462 174.239 174.700 0.002 0.000 1.003 179 T CA -0.703 61.406 62.100 0.015 0.000 0.916 179 T CB -0.600 68.295 68.868 0.044 0.000 1.134 179 T HN 0.385 nan 8.240 nan 0.000 0.530 180 D N 1.469 121.866 120.400 -0.005 0.000 2.372 180 D HA 0.454 5.094 4.640 0.001 0.000 0.243 180 D C -0.047 176.241 176.300 -0.021 0.000 1.121 180 D CA -0.031 53.964 54.000 -0.009 0.000 0.898 180 D CB 0.780 41.575 40.800 -0.009 0.000 1.202 180 D HN 0.307 nan 8.370 nan 0.000 0.428 181 L N 1.103 122.318 121.223 -0.014 0.000 2.334 181 L HA 0.283 4.624 4.340 0.001 0.000 0.270 181 L C 0.492 177.353 176.870 -0.016 0.000 1.018 181 L CA -0.991 53.839 54.840 -0.016 0.000 0.811 181 L CB 1.201 43.263 42.059 0.005 0.000 1.271 181 L HN 0.385 nan 8.230 nan 0.000 0.443 182 D N 1.345 121.735 120.400 -0.017 0.000 2.502 182 D HA -0.113 4.528 4.640 0.001 0.000 0.249 182 D C 0.738 177.035 176.300 -0.004 0.000 1.188 182 D CA 0.307 54.302 54.000 -0.009 0.000 0.890 182 D CB 1.242 42.040 40.800 -0.003 0.000 1.140 182 D HN 0.569 nan 8.370 nan 0.000 0.505 183 E N 3.605 123.803 120.200 -0.002 0.000 2.077 183 E HA -0.254 4.096 4.350 0.001 0.000 0.193 183 E C 2.158 178.763 176.600 0.008 0.000 0.989 183 E CA 2.475 58.875 56.400 -0.001 0.000 0.800 183 E CB -0.283 29.416 29.700 -0.001 0.000 0.746 183 E HN 0.661 nan 8.360 nan 0.000 0.452 184 Q N 0.832 120.643 119.800 0.018 0.000 2.084 184 Q HA -0.073 4.268 4.340 0.001 0.000 0.202 184 Q C 2.389 178.415 176.000 0.043 0.000 0.978 184 Q CA 1.642 57.465 55.803 0.033 0.000 0.844 184 Q CB -1.061 27.703 28.738 0.043 0.000 0.898 184 Q HN 0.491 nan 8.270 nan 0.000 0.426 185 L N 0.716 121.959 121.223 0.033 0.000 2.046 185 L HA -0.146 4.195 4.340 0.001 0.000 0.208 185 L C 2.797 179.647 176.870 -0.033 0.000 1.077 185 L CA 1.966 56.813 54.840 0.011 0.000 0.747 185 L CB -0.350 41.699 42.059 -0.016 0.000 0.896 185 L HN 0.571 nan 8.230 nan 0.000 0.432 186 V N -1.643 118.256 119.914 -0.024 0.000 2.295 186 V HA -0.314 3.807 4.120 0.001 0.000 0.246 186 V C 2.345 178.432 176.094 -0.012 0.000 1.049 186 V CA 2.082 64.364 62.300 -0.030 0.000 1.024 186 V CB -0.717 31.092 31.823 -0.024 0.000 0.648 186 V HN 0.514 nan 8.190 nan 0.000 0.447 187 Q N 0.667 120.471 119.800 0.006 0.000 2.084 187 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 187 Q C 2.241 178.264 176.000 0.039 0.000 0.978 187 Q CA 2.502 58.316 55.803 0.019 0.000 0.844 187 Q CB -0.602 28.149 28.738 0.022 0.000 0.898 187 Q HN 0.819 nan 8.270 nan 0.000 0.426 188 E N -0.852 119.387 120.200 0.064 0.000 2.038 188 E HA -0.195 4.155 4.350 0.001 0.000 0.195 188 E C 1.715 178.388 176.600 0.121 0.000 1.000 188 E CA 1.228 57.705 56.400 0.128 0.000 0.803 188 E CB -0.085 29.754 29.700 0.231 0.000 0.750 188 E HN 0.269 nan 8.360 nan 0.000 0.448 189 L N 0.653 121.891 121.223 0.025 0.000 2.012 189 L HA -0.191 4.150 4.340 0.001 0.000 0.210 189 L C 2.387 179.275 176.870 0.029 0.000 1.073 189 L CA 1.955 56.788 54.840 -0.011 0.000 0.748 189 L CB -1.458 40.532 42.059 -0.115 0.000 0.891 189 L HN 0.104 nan 8.230 nan 0.000 0.431 190 A N -0.757 122.073 122.820 0.016 0.000 1.865 190 A HA -0.287 4.034 4.320 0.001 0.000 0.217 190 A C 2.548 180.143 177.584 0.018 0.000 1.191 190 A CA 2.047 54.093 52.037 0.014 0.000 0.623 190 A CB -0.607 18.397 19.000 0.006 0.000 0.826 190 A HN 0.367 nan 8.150 nan 0.000 0.444 191 R N -0.973 119.546 120.500 0.032 0.000 2.091 191 R HA -0.172 4.168 4.340 0.001 0.000 0.238 191 R C 2.228 178.550 176.300 0.037 0.000 1.136 191 R CA 1.909 58.029 56.100 0.033 0.000 0.959 191 R CB -0.666 29.662 30.300 0.047 0.000 0.856 191 R HN 0.617 nan 8.270 nan 0.000 0.437 192 C N -0.944 118.398 119.300 0.071 0.000 2.429 192 C HA -0.054 4.407 4.460 0.001 0.000 0.277 192 C C 2.951 177.958 174.990 0.029 0.000 1.262 192 C CA 1.226 60.293 59.018 0.081 0.000 1.733 192 C CB -0.731 27.111 27.740 0.169 0.000 2.010 192 C HN 0.606 nan 8.230 nan 0.000 0.483 193 S N 0.414 116.120 115.700 0.011 0.000 2.382 193 S HA -0.110 4.361 4.470 0.001 0.000 0.228 193 S C 2.021 176.543 174.600 -0.130 0.000 1.027 193 S CA 1.482 59.640 58.200 -0.070 0.000 0.991 193 S CB -0.288 62.895 63.200 -0.029 0.000 0.823 193 S HN 0.610 nan 8.310 nan 0.000 0.469 194 A N 1.210 123.988 122.820 -0.069 0.000 1.902 194 A HA -0.117 4.203 4.320 0.001 0.000 0.217 194 A C 1.979 179.522 177.584 -0.067 0.000 1.181 194 A CA 1.657 53.654 52.037 -0.067 0.000 0.623 194 A CB -0.677 18.303 19.000 -0.033 0.000 0.818 194 A HN 0.709 nan 8.150 nan 0.000 0.443 195 E N -0.237 119.936 120.200 -0.045 0.000 2.110 195 E HA -0.143 4.207 4.350 0.001 0.000 0.193 195 E C 1.963 178.528 176.600 -0.058 0.000 0.988 195 E CA 1.035 57.413 56.400 -0.036 0.000 0.804 195 E CB -0.285 29.409 29.700 -0.010 0.000 0.745 195 E HN 0.622 nan 8.360 nan 0.000 0.458 196 L N -0.045 121.124 121.223 -0.091 0.000 2.056 196 L HA -0.069 4.272 4.340 0.001 0.000 0.207 196 L C 1.563 178.333 176.870 -0.167 0.000 1.078 196 L CA 0.908 55.674 54.840 -0.124 0.000 0.749 196 L CB -0.631 41.317 42.059 -0.184 0.000 0.901 196 L HN 0.343 nan 8.230 nan 0.000 0.433 197 G N 0.272 108.939 108.800 -0.222 0.000 2.305 197 G HA2 -0.300 3.660 3.960 0.001 0.000 0.287 197 G HA3 -0.300 3.660 3.960 0.001 0.000 0.287 197 G C 0.559 175.338 174.900 -0.203 0.000 1.036 197 G CA 0.792 45.779 45.100 -0.188 0.000 0.887 197 G HN 0.527 nan 8.290 nan 0.000 0.505 198 E N -1.597 118.376 120.200 -0.377 0.000 2.413 198 E HA 0.377 4.727 4.350 0.001 0.000 0.203 198 E C 0.540 177.097 176.600 -0.073 0.000 0.957 198 E CA 0.661 56.931 56.400 -0.217 0.000 0.950 198 E CB 0.422 30.055 29.700 -0.110 0.000 0.957 198 E HN 0.821 nan 8.360 nan 0.000 0.497 199 F N -1.409 118.537 119.950 -0.007 0.000 2.719 199 F HA 0.494 5.022 4.527 0.001 0.000 0.309 199 F C -3.073 172.706 175.800 -0.034 0.000 1.138 199 F CA -3.036 54.950 58.000 -0.024 0.000 0.943 199 F CB 0.158 39.134 39.000 -0.040 0.000 1.304 199 F HN -0.330 nan 8.300 nan 0.000 0.445 200 P HA 0.313 nan 4.420 nan 0.000 0.267 200 P C -0.856 176.534 177.300 0.150 0.000 1.205 200 P CA 0.069 63.226 63.100 0.095 0.000 0.765 200 P CB 1.095 32.823 31.700 0.047 0.000 0.828 201 T N 2.193 116.801 114.554 0.089 0.000 2.879 201 T HA 0.507 4.858 4.350 0.001 0.000 0.290 201 T C -0.520 174.198 174.700 0.031 0.000 0.993 201 T CA -0.518 61.638 62.100 0.093 0.000 0.975 201 T CB 1.130 70.064 68.868 0.110 0.000 0.981 201 T HN 0.291 nan 8.240 nan 0.000 0.439 202 V N 1.387 121.309 119.914 0.014 0.000 2.823 202 V HA 0.926 5.046 4.120 0.001 0.000 0.312 202 V C -0.201 175.880 176.094 -0.021 0.000 1.072 202 V CA -1.019 61.275 62.300 -0.009 0.000 0.937 202 V CB 1.759 33.572 31.823 -0.017 0.000 1.013 202 V HN 0.705 nan 8.190 nan 0.000 0.430 203 V N 3.606 123.502 119.914 -0.030 0.000 2.439 203 V HA 1.017 5.138 4.120 0.001 0.000 0.282 203 V C 0.321 176.378 176.094 -0.061 0.000 1.039 203 V CA 1.047 63.323 62.300 -0.039 0.000 0.913 203 V CB 0.627 32.431 31.823 -0.032 0.000 0.983 203 V HN 1.827 nan 8.190 nan 0.000 0.460 204 G N 4.245 113.004 108.800 -0.068 0.000 2.600 204 G HA2 0.394 4.355 3.960 0.001 0.000 0.293 204 G HA3 0.394 4.355 3.960 0.001 0.000 0.293 204 G C -1.464 173.384 174.900 -0.086 0.000 1.408 204 G CA -1.082 43.959 45.100 -0.098 0.000 0.782 204 G HN 0.724 nan 8.290 nan 0.000 0.482 205 N N -0.279 118.357 118.700 -0.107 0.000 2.483 205 N HA 0.630 5.370 4.740 0.001 0.000 0.269 205 N C -0.523 174.942 175.510 -0.075 0.000 1.209 205 N CA 0.134 53.135 53.050 -0.082 0.000 0.969 205 N CB 1.450 39.884 38.487 -0.088 0.000 1.173 205 N HN 0.347 nan 8.380 nan 0.000 0.475 206 T N 1.141 115.670 114.554 -0.042 0.000 2.847 206 T HA 0.291 4.642 4.350 0.001 0.000 0.291 206 T C 0.008 174.709 174.700 0.002 0.000 0.998 206 T CA -0.504 61.579 62.100 -0.028 0.000 0.967 206 T CB 0.697 69.552 68.868 -0.021 0.000 0.954 206 T HN 0.303 nan 8.240 nan 0.000 0.441 207 M N 3.448 123.054 119.600 0.009 0.000 2.185 207 M HA 0.425 4.906 4.480 0.001 0.000 0.357 207 M C -0.374 175.970 176.300 0.073 0.000 1.260 207 M CA -0.415 54.923 55.300 0.064 0.000 1.124 207 M CB 0.190 32.842 32.600 0.088 0.000 1.600 207 M HN 0.739 nan 8.290 nan 0.000 0.467 208 C N 6.139 125.493 119.300 0.091 0.000 2.281 208 C HA 0.758 5.219 4.460 0.001 0.000 0.325 208 C C 0.372 175.433 174.990 0.118 0.000 1.282 208 C CA -0.256 58.813 59.018 0.086 0.000 1.640 208 C CB 0.191 27.969 27.740 0.063 0.000 2.288 208 C HN 0.955 nan 8.230 nan 0.000 0.507 209 T N 3.527 118.150 114.554 0.115 0.000 2.945 209 T HA 0.426 4.776 4.350 0.001 0.000 0.286 209 T C 0.621 175.394 174.700 0.120 0.000 1.025 209 T CA -0.757 61.417 62.100 0.122 0.000 1.039 209 T CB 1.478 70.417 68.868 0.119 0.000 1.068 209 T HN 0.649 nan 8.240 nan 0.000 0.497 210 L N 0.618 121.911 121.223 0.118 0.000 2.127 210 L HA 0.369 4.710 4.340 0.001 0.000 0.203 210 L C 0.460 177.400 176.870 0.116 0.000 1.080 210 L CA 1.501 56.411 54.840 0.117 0.000 0.768 210 L CB -0.392 41.731 42.059 0.107 0.000 0.924 210 L HN 0.923 nan 8.230 nan 0.000 0.444 211 D N -2.651 117.820 120.400 0.118 0.000 2.198 211 D HA 0.143 4.784 4.640 0.001 0.000 0.247 211 D C 0.527 176.933 176.300 0.177 0.000 1.010 211 D CA -0.372 53.714 54.000 0.143 0.000 0.880 211 D CB 1.141 42.014 40.800 0.121 0.000 1.209 211 D HN 0.091 nan 8.370 nan 0.000 0.451 212 F N 1.980 121.940 119.950 0.016 0.000 2.138 212 F HA 0.025 4.554 4.527 0.002 0.000 0.283 212 F C 1.226 176.985 175.800 -0.069 0.000 1.100 212 F CA 0.692 58.646 58.000 -0.077 0.000 1.189 212 F CB -0.086 38.791 39.000 -0.206 0.000 1.060 212 F HN 0.494 nan 8.300 nan 0.000 0.492 213 Y N 0.920 121.203 120.300 -0.029 0.000 2.114 213 Y HA -0.209 4.341 4.550 0.001 0.000 0.284 213 Y C 2.475 178.350 175.900 -0.042 0.000 1.143 213 Y CA 2.109 60.126 58.100 -0.139 0.000 1.135 213 Y CB -0.382 38.095 38.460 0.028 0.000 0.980 213 Y HN 0.150 nan 8.280 nan 0.000 0.499 214 E N -1.186 119.136 120.200 0.204 0.000 2.190 214 E HA -0.024 4.327 4.350 0.001 0.000 0.191 214 E C 2.399 179.037 176.600 0.063 0.000 0.978 214 E CA 0.522 57.042 56.400 0.199 0.000 0.839 214 E CB -0.254 29.556 29.700 0.184 0.000 0.787 214 E HN 0.499 nan 8.360 nan 0.000 0.473 215 G N 1.045 109.873 108.800 0.046 0.000 2.470 215 G HA2 -0.247 3.714 3.960 0.001 0.000 0.220 215 G HA3 -0.247 3.714 3.960 0.001 0.000 0.220 215 G C 1.299 176.188 174.900 -0.019 0.000 1.121 215 G CA 0.429 45.539 45.100 0.016 0.000 0.766 215 G HN 0.163 nan 8.290 nan 0.000 0.553 216 Q N -0.839 118.924 119.800 -0.062 0.000 2.159 216 Q HA 0.315 4.656 4.340 0.001 0.000 0.217 216 Q C 1.225 177.165 176.000 -0.100 0.000 0.818 216 Q CA 0.117 55.883 55.803 -0.061 0.000 1.008 216 Q CB 1.015 29.680 28.738 -0.121 0.000 1.148 216 Q HN 0.388 nan 8.270 nan 0.000 0.491 217 G N 2.272 110.961 108.800 -0.186 0.000 2.221 217 G HA2 -0.312 3.649 3.960 0.001 0.000 0.265 217 G HA3 -0.312 3.649 3.960 0.001 0.000 0.265 217 G C -0.098 174.811 174.900 0.014 0.000 1.041 217 G CA 0.058 44.941 45.100 -0.362 0.000 0.807 217 G HN 0.209 nan 8.290 nan 0.000 0.502 218 R N -0.993 119.568 120.500 0.102 0.000 2.582 218 R HA 0.493 4.834 4.340 0.001 0.000 0.271 218 R C 1.305 177.761 176.300 0.259 0.000 1.078 218 R CA -0.307 55.867 56.100 0.122 0.000 1.127 218 R CB 0.469 30.755 30.300 -0.024 0.000 1.038 218 R HN 0.243 nan 8.270 nan 0.000 0.500 219 L N 1.681 123.001 121.223 0.162 0.000 2.700 219 L HA 0.103 4.443 4.340 0.001 0.000 0.234 219 L C 0.291 177.186 176.870 0.041 0.000 1.156 219 L CA 0.071 54.959 54.840 0.081 0.000 0.946 219 L CB -0.043 42.056 42.059 0.066 0.000 1.216 219 L HN 0.665 nan 8.230 nan 0.000 0.493 220 D N -0.999 119.458 120.400 0.095 0.000 2.538 220 D HA 0.145 4.786 4.640 0.001 0.000 0.231 220 D C 0.782 177.033 176.300 -0.081 0.000 1.229 220 D CA -0.144 53.893 54.000 0.061 0.000 0.828 220 D CB 0.240 41.125 40.800 0.142 0.000 1.035 220 D HN 0.042 nan 8.370 nan 0.000 0.495 221 G N -0.266 108.443 108.800 -0.150 0.000 2.543 221 G HA2 0.457 4.418 3.960 0.001 0.000 0.290 221 G HA3 0.457 4.418 3.960 0.001 0.000 0.290 221 G C 0.876 175.608 174.900 -0.280 0.000 1.310 221 G CA -0.290 44.528 45.100 -0.470 0.000 1.025 221 G HN 0.143 nan 8.290 nan 0.000 0.502 222 A N -1.378 121.282 122.820 -0.266 0.000 2.119 222 A HA 0.377 4.698 4.320 0.001 0.000 0.216 222 A C 0.479 177.995 177.584 -0.113 0.000 1.152 222 A CA 0.831 52.775 52.037 -0.155 0.000 0.708 222 A CB -0.263 18.661 19.000 -0.126 0.000 0.805 222 A HN 0.306 nan 8.150 nan 0.000 0.460 223 L N -1.840 119.318 121.223 -0.108 0.000 2.381 223 L HA 0.617 4.958 4.340 0.001 0.000 0.268 223 L C -0.570 176.220 176.870 -0.135 0.000 0.997 223 L CA -0.381 54.404 54.840 -0.092 0.000 0.818 223 L CB 1.424 43.454 42.059 -0.048 0.000 1.310 223 L HN 0.141 nan 8.230 nan 0.000 0.416 224 C N 0.973 120.153 119.300 -0.201 0.000 2.931 224 C HA 0.651 5.112 4.460 0.001 0.000 0.370 224 C C 0.282 175.021 174.990 -0.418 0.000 1.071 224 C CA -0.030 58.733 59.018 -0.425 0.000 1.266 224 C CB 1.342 28.820 27.740 -0.437 0.000 1.691 224 C HN 0.937 nan 8.230 nan 0.000 0.511 225 S N 2.984 118.339 115.700 -0.575 0.000 2.843 225 S HA 0.506 4.977 4.470 0.001 0.000 0.249 225 S C -0.536 174.014 174.600 -0.084 0.000 1.047 225 S CA -0.340 57.734 58.200 -0.210 0.000 1.042 225 S CB -0.292 62.900 63.200 -0.014 0.000 0.936 225 S HN 1.215 nan 8.310 nan 0.000 0.531 226 Y N -1.598 118.689 120.300 -0.022 0.000 2.725 226 Y HA 0.808 5.358 4.550 0.001 0.000 0.333 226 Y C -0.393 175.501 175.900 -0.010 0.000 1.242 226 Y CA -0.903 57.186 58.100 -0.019 0.000 1.059 226 Y CB 0.317 38.759 38.460 -0.031 0.000 1.306 226 Y HN 0.109 nan 8.280 nan 0.000 0.454 227 T N -3.045 111.646 114.554 0.227 0.000 2.938 227 T HA 0.335 4.686 4.350 0.001 0.000 0.285 227 T C 0.582 175.389 174.700 0.179 0.000 1.028 227 T CA -0.126 62.056 62.100 0.137 0.000 1.005 227 T CB 1.978 70.893 68.868 0.080 0.000 1.157 227 T HN 0.868 nan 8.240 nan 0.000 0.550 228 E N 0.660 120.929 120.200 0.115 0.000 2.085 228 E HA -0.140 4.211 4.350 0.001 0.000 0.194 228 E C 1.869 178.518 176.600 0.082 0.000 0.994 228 E CA 1.704 58.163 56.400 0.098 0.000 0.801 228 E CB -0.322 29.416 29.700 0.065 0.000 0.743 228 E HN 0.684 nan 8.360 nan 0.000 0.453 229 K N 0.052 120.494 120.400 0.070 0.000 2.057 229 K HA -0.133 4.188 4.320 0.001 0.000 0.207 229 K C 1.796 178.437 176.600 0.068 0.000 1.049 229 K CA 1.358 57.679 56.287 0.058 0.000 0.931 229 K CB -0.128 32.399 32.500 0.046 0.000 0.714 229 K HN 0.208 nan 8.250 nan 0.000 0.440 230 D N 0.885 121.334 120.400 0.082 0.000 2.104 230 D HA -0.196 4.445 4.640 0.001 0.000 0.194 230 D C 1.775 178.113 176.300 0.063 0.000 0.994 230 D CA 1.128 55.173 54.000 0.075 0.000 0.830 230 D CB -0.098 40.759 40.800 0.094 0.000 0.959 230 D HN 0.149 nan 8.370 nan 0.000 0.452 231 K N 0.480 120.914 120.400 0.057 0.000 2.002 231 K HA -0.174 4.147 4.320 0.001 0.000 0.209 231 K C 1.958 178.623 176.600 0.109 0.000 1.048 231 K CA 1.093 57.406 56.287 0.043 0.000 0.930 231 K CB 0.075 32.602 32.500 0.045 0.000 0.714 231 K HN -0.003 nan 8.250 nan 0.000 0.438 232 Q N 1.005 120.852 119.800 0.078 0.000 2.124 232 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 232 Q C 1.841 177.878 176.000 0.063 0.000 0.977 232 Q CA 1.535 57.372 55.803 0.057 0.000 0.850 232 Q CB -0.497 28.262 28.738 0.035 0.000 0.901 232 Q HN 0.467 nan 8.270 nan 0.000 0.429 233 D N -0.294 120.155 120.400 0.082 0.000 2.117 233 D HA -0.189 4.451 4.640 0.001 0.000 0.197 233 D C 1.794 178.177 176.300 0.139 0.000 0.987 233 D CA 0.921 54.975 54.000 0.090 0.000 0.829 233 D CB -0.216 40.637 40.800 0.089 0.000 0.961 233 D HN 0.272 nan 8.370 nan 0.000 0.460 234 Y N 0.897 121.222 120.300 0.041 0.000 2.181 234 Y HA -0.085 4.465 4.550 0.001 0.000 0.288 234 Y C 2.188 178.154 175.900 0.109 0.000 1.146 234 Y CA 1.421 59.574 58.100 0.088 0.000 1.164 234 Y CB -0.373 38.107 38.460 0.033 0.000 0.982 234 Y HN -0.007 nan 8.280 nan 0.000 0.515 235 L N -0.356 120.871 121.223 0.007 0.000 2.093 235 L HA -0.186 4.154 4.340 0.001 0.000 0.208 235 L C 2.595 179.410 176.870 -0.093 0.000 1.085 235 L CA 1.296 56.077 54.840 -0.098 0.000 0.755 235 L CB -0.493 41.560 42.059 -0.009 0.000 0.904 235 L HN 0.143 nan 8.230 nan 0.000 0.435 236 R N -0.030 120.447 120.500 -0.038 0.000 2.092 236 R HA -0.109 4.231 4.340 0.001 0.000 0.231 236 R C 2.436 178.724 176.300 -0.019 0.000 1.119 236 R CA 1.271 57.355 56.100 -0.027 0.000 0.970 236 R CB -0.406 29.883 30.300 -0.019 0.000 0.864 236 R HN 0.334 nan 8.270 nan 0.000 0.440 237 A N 1.273 124.081 122.820 -0.021 0.000 1.902 237 A HA -0.099 4.222 4.320 0.001 0.000 0.217 237 A C 2.366 179.785 177.584 -0.276 0.000 1.181 237 A CA 1.622 53.661 52.037 0.004 0.000 0.623 237 A CB -0.546 18.569 19.000 0.191 0.000 0.818 237 A HN 0.387 nan 8.150 nan 0.000 0.443 238 A N -1.442 121.029 122.820 -0.581 0.000 1.877 238 A HA -0.147 4.174 4.320 0.001 0.000 0.216 238 A C 2.147 179.383 177.584 -0.579 0.000 1.186 238 A CA 1.661 53.017 52.037 -1.135 0.000 0.620 238 A CB -0.892 17.578 19.000 -0.883 0.000 0.822 238 A HN 0.719 nan 8.150 nan 0.000 0.443 239 Y N 0.560 120.632 120.300 -0.379 0.000 2.165 239 Y HA -0.151 4.400 4.550 0.002 0.000 0.286 239 Y C 2.591 178.368 175.900 -0.205 0.000 1.155 239 Y CA 1.557 59.512 58.100 -0.241 0.000 1.164 239 Y CB -0.313 38.051 38.460 -0.159 0.000 0.978 239 Y HN 0.311 nan 8.280 nan 0.000 0.513 240 A N -0.054 122.759 122.820 -0.012 0.000 2.067 240 A HA 0.046 4.366 4.320 0.001 0.000 0.219 240 A C 2.087 179.592 177.584 -0.132 0.000 1.158 240 A CA 1.204 53.225 52.037 -0.028 0.000 0.661 240 A CB -1.113 17.902 19.000 0.025 0.000 0.801 240 A HN 0.531 nan 8.150 nan 0.000 0.452 241 A N -1.620 121.055 122.820 -0.241 0.000 2.278 241 A HA 0.431 4.751 4.320 0.001 0.000 0.212 241 A C 1.645 179.079 177.584 -0.249 0.000 1.213 241 A CA 1.042 52.944 52.037 -0.226 0.000 0.840 241 A CB -0.966 17.848 19.000 -0.310 0.000 0.866 241 A HN 1.781 nan 8.150 nan 0.000 0.489 242 G N -0.841 107.771 108.800 -0.314 0.000 2.157 242 G HA2 -0.214 3.747 3.960 0.001 0.000 0.248 242 G HA3 -0.214 3.747 3.960 0.001 0.000 0.248 242 G C 0.095 174.799 174.900 -0.326 0.000 0.979 242 G CA 0.171 45.081 45.100 -0.317 0.000 0.650 242 G HN 0.466 nan 8.290 nan 0.000 0.529 243 I N 0.452 120.803 120.570 -0.366 0.000 2.441 243 I HA 0.360 4.531 4.170 0.001 0.000 0.287 243 I C 1.439 177.403 176.117 -0.255 0.000 1.049 243 I CA -0.629 60.498 61.300 -0.289 0.000 1.381 243 I CB 1.035 38.836 38.000 -0.332 0.000 1.409 243 I HN -0.062 nan 8.210 nan 0.000 0.523 244 R N 3.849 124.249 120.500 -0.166 0.000 2.419 244 R HA 0.225 4.566 4.340 0.001 0.000 0.235 244 R C -0.475 175.797 176.300 -0.045 0.000 0.899 244 R CA 0.012 56.053 56.100 -0.097 0.000 1.048 244 R CB -0.191 30.050 30.300 -0.099 0.000 1.182 244 R HN 0.807 nan 8.270 nan 0.000 0.544 245 N N -0.054 118.614 118.700 -0.053 0.000 2.823 245 N HA 0.225 4.966 4.740 0.001 0.000 0.251 245 N C -1.125 174.375 175.510 -0.017 0.000 1.392 245 N CA -0.644 52.389 53.050 -0.029 0.000 0.864 245 N CB 1.435 39.902 38.487 -0.033 0.000 1.481 245 N HN -0.281 nan 8.380 nan 0.000 0.508 246 I N 0.640 121.214 120.570 0.007 0.000 2.466 246 I HA 0.451 4.622 4.170 0.001 0.000 0.289 246 I C -0.168 175.975 176.117 0.043 0.000 1.026 246 I CA -0.385 60.935 61.300 0.033 0.000 1.078 246 I CB 1.151 39.184 38.000 0.056 0.000 1.249 246 I HN 0.888 nan 8.210 nan 0.000 0.429 247 E N 5.150 125.377 120.200 0.044 0.000 2.350 247 E HA 0.605 4.955 4.350 0.001 0.000 0.243 247 E C -0.649 175.983 176.600 0.054 0.000 0.959 247 E CA -0.679 55.748 56.400 0.045 0.000 0.883 247 E CB 1.495 31.201 29.700 0.009 0.000 1.820 247 E HN 0.359 nan 8.360 nan 0.000 0.441 248 M N -0.491 119.130 119.600 0.035 0.000 2.414 248 M HA 0.345 4.826 4.480 0.001 0.000 0.357 248 M C -0.317 175.981 176.300 -0.003 0.000 1.059 248 M CA 0.257 55.582 55.300 0.041 0.000 0.959 248 M CB 0.671 33.305 32.600 0.056 0.000 1.522 248 M HN 0.514 nan 8.290 nan 0.000 0.551 249 E N -0.241 119.932 120.200 -0.046 0.000 2.633 249 E HA 0.295 4.646 4.350 0.001 0.000 0.222 249 E C 1.614 178.137 176.600 -0.129 0.000 0.899 249 E CA 0.298 56.621 56.400 -0.129 0.000 1.292 249 E CB 0.387 29.938 29.700 -0.249 0.000 1.257 249 E HN 0.327 nan 8.360 nan 0.000 0.626 250 A N 0.669 123.445 122.820 -0.073 0.000 1.902 250 A HA -0.180 4.141 4.320 0.001 0.000 0.217 250 A C 2.139 179.716 177.584 -0.012 0.000 1.181 250 A CA 1.946 53.968 52.037 -0.026 0.000 0.623 250 A CB -0.543 18.451 19.000 -0.011 0.000 0.818 250 A HN 0.168 nan 8.150 nan 0.000 0.443 251 S N -0.248 115.411 115.700 -0.069 0.000 2.351 251 S HA -0.168 4.302 4.470 0.001 0.000 0.220 251 S C 1.957 176.309 174.600 -0.415 0.000 1.035 251 S CA 1.738 59.859 58.200 -0.132 0.000 1.031 251 S CB -0.680 62.520 63.200 -0.001 0.000 0.928 251 S HN 0.435 nan 8.310 nan 0.000 0.433 252 V N 1.446 120.930 119.914 -0.717 0.000 2.343 252 V HA -0.172 3.949 4.120 0.001 0.000 0.247 252 V C 1.902 177.770 176.094 -0.376 0.000 1.051 252 V CA 1.890 63.659 62.300 -0.885 0.000 1.036 252 V CB -1.045 30.374 31.823 -0.672 0.000 0.654 252 V HN 0.447 nan 8.190 nan 0.000 0.451 253 F N 1.981 121.720 119.950 -0.352 0.000 2.069 253 F HA -0.161 4.367 4.527 0.001 0.000 0.298 253 F C 2.371 178.057 175.800 -0.191 0.000 1.113 253 F CA 1.664 59.517 58.000 -0.246 0.000 1.214 253 F CB -0.744 38.132 39.000 -0.207 0.000 0.978 253 F HN 0.070 nan 8.300 nan 0.000 0.474 254 A N 0.485 123.199 122.820 -0.177 0.000 1.877 254 A HA -0.058 4.263 4.320 0.001 0.000 0.216 254 A C 2.432 179.882 177.584 -0.224 0.000 1.186 254 A CA 2.009 53.909 52.037 -0.228 0.000 0.620 254 A CB -1.663 17.303 19.000 -0.055 0.000 0.822 254 A HN 0.569 nan 8.150 nan 0.000 0.443 255 A N -0.573 122.138 122.820 -0.180 0.000 1.908 255 A HA -0.161 4.160 4.320 0.001 0.000 0.218 255 A C 2.285 179.780 177.584 -0.148 0.000 1.181 255 A CA 1.970 53.942 52.037 -0.109 0.000 0.627 255 A CB -0.538 18.448 19.000 -0.023 0.000 0.818 255 A HN 0.546 nan 8.150 nan 0.000 0.445 256 M N -1.375 118.087 119.600 -0.230 0.000 2.200 256 M HA -0.125 4.356 4.480 0.001 0.000 0.265 256 M C 2.324 178.465 176.300 -0.265 0.000 1.066 256 M CA 1.048 56.203 55.300 -0.241 0.000 1.127 256 M CB -0.496 31.928 32.600 -0.294 0.000 1.379 256 M HN 0.545 nan 8.290 nan 0.000 0.420 257 C N 0.606 119.687 119.300 -0.365 0.000 2.446 257 C HA -0.090 4.370 4.460 0.001 0.000 0.277 257 C C 2.470 177.327 174.990 -0.222 0.000 1.275 257 C CA 0.790 59.598 59.018 -0.350 0.000 1.727 257 C CB -1.319 26.093 27.740 -0.548 0.000 2.010 257 C HN 0.562 nan 8.230 nan 0.000 0.486 258 N N 1.477 120.061 118.700 -0.193 0.000 2.120 258 N HA -0.085 4.656 4.740 0.001 0.000 0.188 258 N C 1.868 177.322 175.510 -0.093 0.000 1.024 258 N CA 1.727 54.705 53.050 -0.120 0.000 0.852 258 N CB -0.631 37.801 38.487 -0.091 0.000 1.003 258 N HN 0.532 nan 8.380 nan 0.000 0.424 259 A N 0.020 122.782 122.820 -0.097 0.000 1.940 259 A HA -0.130 4.191 4.320 0.001 0.000 0.219 259 A C 2.109 179.646 177.584 -0.079 0.000 1.176 259 A CA 1.219 53.212 52.037 -0.073 0.000 0.631 259 A CB -0.635 18.325 19.000 -0.068 0.000 0.814 259 A HN 0.455 nan 8.150 nan 0.000 0.446 260 C N -1.025 118.212 119.300 -0.104 0.000 2.754 260 C HA 0.485 4.946 4.460 0.001 0.000 0.276 260 C C 1.809 176.751 174.990 -0.079 0.000 1.264 260 C CA -0.164 58.798 59.018 -0.095 0.000 1.700 260 C CB -1.176 26.495 27.740 -0.114 0.000 1.885 260 C HN 1.048 nan 8.230 nan 0.000 0.607 261 G N 1.413 110.167 108.800 -0.077 0.000 2.225 261 G HA2 -0.256 3.705 3.960 0.001 0.000 0.267 261 G HA3 -0.256 3.705 3.960 0.001 0.000 0.267 261 G C -0.079 174.782 174.900 -0.064 0.000 1.024 261 G CA 0.004 45.067 45.100 -0.061 0.000 0.784 261 G HN 0.589 nan 8.290 nan 0.000 0.507 262 L N -0.087 121.082 121.223 -0.091 0.000 2.292 262 L HA 0.432 4.773 4.340 0.001 0.000 0.284 262 L C 1.289 178.106 176.870 -0.089 0.000 1.065 262 L CA -0.869 53.918 54.840 -0.089 0.000 0.806 262 L CB 0.977 42.964 42.059 -0.121 0.000 1.175 262 L HN 0.099 nan 8.230 nan 0.000 0.431 263 R N 2.567 123.039 120.500 -0.046 0.000 2.370 263 R HA 0.545 4.886 4.340 0.001 0.000 0.309 263 R C -0.431 175.858 176.300 -0.017 0.000 1.059 263 R CA -0.113 55.974 56.100 -0.022 0.000 0.981 263 R CB 0.831 31.143 30.300 0.020 0.000 0.972 263 R HN 0.739 nan 8.270 nan 0.000 0.437 264 A N 1.926 124.726 122.820 -0.033 0.000 2.539 264 A HA 0.838 5.158 4.320 0.001 0.000 0.296 264 A C -1.524 176.100 177.584 0.067 0.000 1.073 264 A CA -0.567 51.473 52.037 0.005 0.000 0.700 264 A CB 2.108 20.972 19.000 -0.225 0.000 1.296 264 A HN 0.705 nan 8.150 nan 0.000 0.405 265 A N 0.126 123.047 122.820 0.168 0.000 2.539 265 A HA 0.778 5.099 4.320 0.001 0.000 0.296 265 A C -1.402 176.256 177.584 0.124 0.000 1.073 265 A CA -0.508 51.583 52.037 0.091 0.000 0.700 265 A CB 1.538 20.507 19.000 -0.053 0.000 1.296 265 A HN 1.509 nan 8.150 nan 0.000 0.405 266 V N 1.040 120.974 119.914 0.034 0.000 2.487 266 V HA 0.580 4.700 4.120 0.001 0.000 0.298 266 V C -0.796 175.250 176.094 -0.080 0.000 1.028 266 V CA -0.478 61.785 62.300 -0.061 0.000 0.860 266 V CB 1.623 33.420 31.823 -0.043 0.000 0.991 266 V HN 0.692 nan 8.190 nan 0.000 0.427 267 V N 3.954 123.801 119.914 -0.113 0.000 2.398 267 V HA 0.400 4.521 4.120 0.001 0.000 0.282 267 V C -0.456 175.573 176.094 -0.107 0.000 1.014 267 V CA -0.318 61.925 62.300 -0.094 0.000 0.838 267 V CB 1.382 33.154 31.823 -0.085 0.000 1.018 267 V HN 0.978 nan 8.190 nan 0.000 0.432 268 C N 4.052 123.295 119.300 -0.095 0.000 2.455 268 C HA 0.689 5.150 4.460 0.001 0.000 0.320 268 C C 0.342 175.264 174.990 -0.113 0.000 1.226 268 C CA -0.754 58.203 59.018 -0.102 0.000 1.569 268 C CB 1.801 29.491 27.740 -0.083 0.000 2.200 268 C HN 0.661 nan 8.230 nan 0.000 0.491 269 V N 3.776 123.607 119.914 -0.138 0.000 2.686 269 V HA 0.594 4.714 4.120 0.001 0.000 0.295 269 V C 0.565 176.580 176.094 -0.133 0.000 1.057 269 V CA 0.258 62.451 62.300 -0.177 0.000 1.012 269 V CB 2.026 33.713 31.823 -0.227 0.000 1.006 269 V HN 1.068 nan 8.190 nan 0.000 0.477 270 T N 4.843 119.303 114.554 -0.156 0.000 2.882 270 T HA 0.455 4.806 4.350 0.001 0.000 0.287 270 T C 0.643 175.289 174.700 -0.090 0.000 0.992 270 T CA -0.617 61.422 62.100 -0.103 0.000 1.076 270 T CB 1.223 70.038 68.868 -0.089 0.000 0.961 270 T HN 0.515 nan 8.240 nan 0.000 0.490 271 L N 2.005 123.230 121.223 0.003 0.000 2.616 271 L HA 0.441 4.782 4.340 0.001 0.000 0.229 271 L C 0.338 177.267 176.870 0.099 0.000 1.110 271 L CA -0.097 54.800 54.840 0.096 0.000 0.884 271 L CB -0.192 41.916 42.059 0.082 0.000 1.115 271 L HN 0.699 nan 8.230 nan 0.000 0.481 272 L N -4.626 116.625 121.223 0.048 0.000 2.869 272 L HA 0.541 4.882 4.340 0.001 0.000 0.265 272 L C -1.429 175.454 176.870 0.020 0.000 1.011 272 L CA -0.929 53.938 54.840 0.046 0.000 0.913 272 L CB 1.731 43.822 42.059 0.054 0.000 1.490 272 L HN -0.300 nan 8.230 nan 0.000 0.410 273 N N 0.991 119.702 118.700 0.018 0.000 2.485 273 N HA 0.377 5.118 4.740 0.001 0.000 0.243 273 N C 0.335 175.851 175.510 0.009 0.000 0.987 273 N CA -0.514 52.540 53.050 0.007 0.000 0.940 273 N CB 1.203 39.689 38.487 -0.003 0.000 1.122 273 N HN 0.683 nan 8.380 nan 0.000 0.509 274 R N 2.684 123.191 120.500 0.012 0.000 2.237 274 R HA 0.017 4.358 4.340 0.001 0.000 0.219 274 R C 1.154 177.457 176.300 0.006 0.000 1.080 274 R CA 0.577 56.686 56.100 0.015 0.000 0.995 274 R CB -0.035 30.277 30.300 0.020 0.000 0.875 274 R HN 0.603 nan 8.270 nan 0.000 0.462 275 L N 0.506 121.721 121.223 -0.012 0.000 2.362 275 L HA -0.110 4.231 4.340 0.001 0.000 0.219 275 L C 1.326 178.186 176.870 -0.017 0.000 1.134 275 L CA 1.169 55.992 54.840 -0.028 0.000 0.807 275 L CB -0.220 41.796 42.059 -0.071 0.000 0.927 275 L HN 0.155 nan 8.230 nan 0.000 0.447 276 E N -0.063 120.133 120.200 -0.006 0.000 2.463 276 E HA 0.272 4.622 4.350 0.001 0.000 0.193 276 E C 0.837 177.445 176.600 0.014 0.000 1.041 276 E CA 0.286 56.687 56.400 0.002 0.000 0.879 276 E CB 0.500 30.202 29.700 0.004 0.000 0.997 276 E HN 0.428 nan 8.360 nan 0.000 0.478 277 G N 1.383 110.194 108.800 0.018 0.000 2.592 277 G HA2 -0.179 3.781 3.960 0.001 0.000 0.684 277 G HA3 -0.179 3.781 3.960 0.001 0.000 0.684 277 G C -0.554 174.366 174.900 0.033 0.000 1.291 277 G CA -0.551 44.565 45.100 0.028 0.000 0.891 277 G HN 0.093 nan 8.290 nan 0.000 0.544 278 D N 0.120 120.544 120.400 0.040 0.000 2.363 278 D HA 0.121 4.762 4.640 0.001 0.000 0.214 278 D C 1.245 177.579 176.300 0.057 0.000 1.093 278 D CA 0.353 54.380 54.000 0.046 0.000 0.837 278 D CB 0.450 41.275 40.800 0.041 0.000 0.948 278 D HN 0.632 nan 8.370 nan 0.000 0.507 279 Q N 1.036 120.867 119.800 0.051 0.000 2.313 279 Q HA 0.167 4.508 4.340 0.001 0.000 0.266 279 Q C -0.399 175.633 176.000 0.054 0.000 0.989 279 Q CA 0.060 55.895 55.803 0.053 0.000 0.890 279 Q CB 0.653 29.417 28.738 0.044 0.000 1.200 279 Q HN 0.104 nan 8.270 nan 0.000 0.396 280 I N 4.281 124.886 120.570 0.059 0.000 2.287 280 I HA 0.073 4.244 4.170 0.001 0.000 0.290 280 I C 0.329 176.473 176.117 0.046 0.000 1.069 280 I CA -0.165 61.169 61.300 0.057 0.000 1.237 280 I CB 1.177 39.213 38.000 0.062 0.000 1.418 280 I HN 0.727 nan 8.210 nan 0.000 0.481 281 S N 2.091 117.816 115.700 0.042 0.000 2.528 281 S HA 0.054 4.525 4.470 0.001 0.000 0.219 281 S C 0.898 175.509 174.600 0.019 0.000 0.985 281 S CA -0.154 58.065 58.200 0.032 0.000 0.914 281 S CB 0.076 63.294 63.200 0.031 0.000 0.776 281 S HN 0.602 nan 8.310 nan 0.000 0.526 282 S N 3.830 119.537 115.700 0.012 0.000 2.533 282 S HA 0.233 4.704 4.470 0.001 0.000 0.282 282 S C -2.270 172.296 174.600 -0.057 0.000 1.304 282 S CA -0.850 57.326 58.200 -0.039 0.000 1.063 282 S CB 0.216 63.360 63.200 -0.092 0.000 0.881 282 S HN 0.169 nan 8.310 nan 0.000 0.493 283 P HA 0.045 nan 4.420 nan 0.000 0.266 283 P C 0.641 177.908 177.300 -0.056 0.000 1.193 283 P CA 0.036 63.116 63.100 -0.033 0.000 0.770 283 P CB 0.372 32.050 31.700 -0.037 0.000 0.836 284 H N 1.474 120.499 119.070 -0.075 0.000 2.390 284 H HA -0.198 4.359 4.556 0.001 0.000 0.298 284 H C 1.218 176.482 175.328 -0.107 0.000 1.106 284 H CA 2.135 58.135 56.048 -0.080 0.000 1.297 284 H CB 0.000 29.732 29.762 -0.051 0.000 1.375 284 H HN 0.413 nan 8.280 nan 0.000 0.509 285 D N -0.684 119.699 120.400 -0.028 0.000 2.144 285 D HA -0.138 4.503 4.640 0.001 0.000 0.199 285 D C 2.386 178.569 176.300 -0.195 0.000 0.984 285 D CA 1.155 55.107 54.000 -0.080 0.000 0.834 285 D CB -0.360 40.417 40.800 -0.038 0.000 0.955 285 D HN 0.264 nan 8.370 nan 0.000 0.465 286 V N 1.079 120.836 119.914 -0.262 0.000 2.261 286 V HA -0.209 3.912 4.120 0.001 0.000 0.246 286 V C 2.682 178.317 176.094 -0.765 0.000 1.047 286 V CA 1.097 63.119 62.300 -0.463 0.000 1.015 286 V CB -0.507 31.056 31.823 -0.433 0.000 0.642 286 V HN 0.203 nan 8.190 nan 0.000 0.446 287 L N 0.144 120.997 121.223 -0.617 0.000 2.081 287 L HA -0.229 4.112 4.340 0.001 0.000 0.212 287 L C 2.690 179.332 176.870 -0.380 0.000 1.080 287 L CA 1.725 56.255 54.840 -0.517 0.000 0.754 287 L CB -0.800 41.002 42.059 -0.427 0.000 0.893 287 L HN 0.397 nan 8.230 nan 0.000 0.433 288 A N 0.055 122.651 122.820 -0.373 0.000 1.930 288 A HA -0.228 4.092 4.320 0.001 0.000 0.217 288 A C 2.176 179.671 177.584 -0.148 0.000 1.175 288 A CA 1.674 53.572 52.037 -0.230 0.000 0.627 288 A CB -0.394 18.516 19.000 -0.150 0.000 0.815 288 A HN 0.457 nan 8.150 nan 0.000 0.443 289 E N -0.327 119.776 120.200 -0.162 0.000 2.051 289 E HA -0.213 4.138 4.350 0.001 0.000 0.192 289 E C 1.705 178.310 176.600 0.008 0.000 0.991 289 E CA 1.824 58.177 56.400 -0.078 0.000 0.799 289 E CB -0.750 28.912 29.700 -0.064 0.000 0.748 289 E HN 0.747 nan 8.360 nan 0.000 0.449 290 Y N 0.470 120.681 120.300 -0.148 0.000 2.114 290 Y HA -0.267 4.283 4.550 0.001 0.000 0.282 290 Y C 2.567 178.342 175.900 -0.209 0.000 1.165 290 Y CA 0.782 58.770 58.100 -0.187 0.000 1.148 290 Y CB -0.210 38.157 38.460 -0.154 0.000 0.972 290 Y HN 0.158 nan 8.280 nan 0.000 0.504 291 Q N 0.498 120.293 119.800 -0.007 0.000 2.217 291 Q HA -0.264 4.077 4.340 0.001 0.000 0.209 291 Q C 1.839 177.775 176.000 -0.105 0.000 0.988 291 Q CA 1.605 57.367 55.803 -0.069 0.000 0.878 291 Q CB -0.431 28.259 28.738 -0.080 0.000 0.909 291 Q HN 0.688 nan 8.270 nan 0.000 0.424 292 Q N -0.467 119.261 119.800 -0.119 0.000 2.432 292 Q HA 0.024 4.364 4.340 0.001 0.000 0.205 292 Q C 1.948 177.818 176.000 -0.216 0.000 0.945 292 Q CA 0.044 55.751 55.803 -0.161 0.000 0.924 292 Q CB 0.162 28.808 28.738 -0.153 0.000 1.016 292 Q HN 0.290 nan 8.270 nan 0.000 0.503 293 R N 0.493 120.817 120.500 -0.294 0.000 2.081 293 R HA -0.112 4.229 4.340 0.001 0.000 0.235 293 R C -0.728 175.352 176.300 -0.367 0.000 1.131 293 R CA 1.275 57.034 56.100 -0.568 0.000 0.960 293 R CB -1.132 28.495 30.300 -1.123 0.000 0.856 293 R HN 0.201 nan 8.270 nan 0.000 0.436 294 P HA -0.210 nan 4.420 nan 0.000 0.216 294 P C 1.138 178.426 177.300 -0.020 0.000 1.153 294 P CA 1.206 64.235 63.100 -0.118 0.000 0.848 294 P CB -0.056 31.565 31.700 -0.132 0.000 0.787 295 Q N 0.097 119.881 119.800 -0.027 0.000 2.096 295 Q HA -0.212 4.128 4.340 0.001 0.000 0.204 295 Q C 2.194 178.203 176.000 0.016 0.000 0.982 295 Q CA 1.632 57.499 55.803 0.106 0.000 0.850 295 Q CB -0.269 28.468 28.738 -0.000 0.000 0.901 295 Q HN 0.135 nan 8.270 nan 0.000 0.422 296 R N -0.092 120.322 120.500 -0.144 0.000 2.092 296 R HA -0.118 4.223 4.340 0.001 0.000 0.231 296 R C 2.442 178.871 176.300 0.215 0.000 1.119 296 R CA 1.164 57.239 56.100 -0.043 0.000 0.970 296 R CB -0.321 29.993 30.300 0.023 0.000 0.864 296 R HN 0.298 nan 8.270 nan 0.000 0.440 297 L N 0.590 121.961 121.223 0.248 0.000 2.027 297 L HA -0.102 4.239 4.340 0.001 0.000 0.206 297 L C 2.001 179.014 176.870 0.238 0.000 1.074 297 L CA 1.598 56.596 54.840 0.262 0.000 0.745 297 L CB -0.350 41.874 42.059 0.275 0.000 0.898 297 L HN -0.122 nan 8.230 nan 0.000 0.433 298 V N 0.247 120.302 119.914 0.234 0.000 2.427 298 V HA -0.150 3.971 4.120 0.001 0.000 0.248 298 V C 2.646 178.967 176.094 0.378 0.000 1.051 298 V CA 1.595 64.068 62.300 0.288 0.000 1.048 298 V CB -1.602 30.362 31.823 0.234 0.000 0.666 298 V HN 0.625 nan 8.190 nan 0.000 0.456 299 G N -0.661 108.380 108.800 0.401 0.000 2.440 299 G HA2 -0.337 3.623 3.960 0.001 0.000 0.218 299 G HA3 -0.337 3.623 3.960 0.001 0.000 0.218 299 G C 1.698 176.705 174.900 0.178 0.000 1.154 299 G CA 1.525 46.808 45.100 0.304 0.000 0.767 299 G HN 0.595 nan 8.290 nan 0.000 0.552 300 Q N 0.063 119.992 119.800 0.216 0.000 2.123 300 Q HA 0.094 4.435 4.340 0.001 0.000 0.199 300 Q C 2.249 178.313 176.000 0.105 0.000 0.966 300 Q CA 1.382 57.265 55.803 0.134 0.000 0.845 300 Q CB -0.784 28.041 28.738 0.144 0.000 0.907 300 Q HN 0.610 nan 8.270 nan 0.000 0.439 301 F N 0.726 120.691 119.950 0.025 0.000 2.095 301 F HA -0.131 4.397 4.527 0.001 0.000 0.298 301 F C 2.012 177.750 175.800 -0.103 0.000 1.104 301 F CA 1.841 59.838 58.000 -0.005 0.000 1.232 301 F CB -0.151 38.865 39.000 0.028 0.000 0.987 301 F HN 0.249 nan 8.300 nan 0.000 0.475 302 I N 0.395 120.805 120.570 -0.266 0.000 2.202 302 I HA -0.291 3.879 4.170 0.001 0.000 0.242 302 I C 2.550 178.395 176.117 -0.453 0.000 1.091 302 I CA 1.690 62.580 61.300 -0.683 0.000 1.368 302 I CB -0.617 37.069 38.000 -0.523 0.000 1.058 302 I HN 0.118 nan 8.210 nan 0.000 0.410 303 K N 1.701 121.967 120.400 -0.223 0.000 2.074 303 K HA -0.282 4.039 4.320 0.001 0.000 0.209 303 K C 2.416 178.936 176.600 -0.132 0.000 1.048 303 K CA 2.454 58.660 56.287 -0.136 0.000 0.926 303 K CB -0.153 32.300 32.500 -0.079 0.000 0.713 303 K HN 0.223 nan 8.250 nan 0.000 0.444 304 K N 1.213 121.522 120.400 -0.152 0.000 2.103 304 K HA -0.036 4.285 4.320 0.001 0.000 0.204 304 K C 2.077 178.588 176.600 -0.149 0.000 1.052 304 K CA 1.306 57.519 56.287 -0.123 0.000 0.945 304 K CB -0.541 31.906 32.500 -0.089 0.000 0.722 304 K HN 0.133 nan 8.250 nan 0.000 0.443 305 R N 0.045 120.381 120.500 -0.274 0.000 2.120 305 R HA 0.081 4.422 4.340 0.001 0.000 0.234 305 R C 2.204 178.490 176.300 -0.023 0.000 1.123 305 R CA 1.175 57.171 56.100 -0.174 0.000 0.975 305 R CB -0.507 29.656 30.300 -0.229 0.000 0.866 305 R HN 0.504 nan 8.270 nan 0.000 0.446 306 L N -0.320 120.878 121.223 -0.042 0.000 2.446 306 L HA 0.022 4.363 4.340 0.001 0.000 0.219 306 L C 0.579 177.457 176.870 0.014 0.000 1.116 306 L CA 0.130 54.991 54.840 0.035 0.000 0.844 306 L CB -0.058 42.026 42.059 0.043 0.000 0.970 306 L HN 0.061 nan 8.230 nan 0.000 0.457 307 M N 0.000 119.590 119.600 -0.017 0.000 2.572 307 M HA 0.000 4.481 4.480 0.001 0.000 0.227 307 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 307 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 307 M HN 0.000 nan 8.290 nan 0.000 0.411