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 2gkl_1_A DATA FIRST_RESID 41 DATA SEQUENCE AGMSLTQVSG PVYVVEDNYY XXXXXXVQEN SMVYFGAKGV TVVGATWTPD DATA SEQUENCE TARELHKLIK XRVSRKXPVL EVINTNYHTD RAGGNAYWKS IXGAKVVSTR DATA SEQUENCE QTRDLMKSDW AEIVAFTRKG LPEYPDLPLV LPNVVHDGDF TLQEGKVRAF DATA SEQUENCE YAGPAHTPDG IFVYFXXXPD EXXXQVLYGN CILKEKXXXX LGNLSFADVK DATA SEQUENCE AYPQTLERLK AMKLPIKTVI GGHDSPLXXX XXXXXXXXXX XXXXXXXXHG DATA SEQUENCE PELIDHYEAL IKAAP 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 41 A HA 0.000 nan 4.320 nan 0.000 0.244 41 A C 0.000 177.591 177.584 0.012 0.000 1.274 41 A CA 0.000 52.048 52.037 0.019 0.000 0.836 41 A CB 0.000 19.026 19.000 0.044 0.000 0.831 42 G N -0.179 108.622 108.800 0.002 0.000 2.442 42 G HA2 0.218 4.177 3.960 -0.000 0.000 0.219 42 G HA3 0.218 4.177 3.960 -0.000 0.000 0.219 42 G C 0.623 175.617 174.900 0.155 0.000 1.141 42 G CA 1.775 46.854 45.100 -0.035 0.000 0.763 42 G HN 1.273 nan 8.290 nan 0.000 0.554 43 M N 0.313 120.022 119.600 0.182 0.000 2.421 43 M HA 0.481 4.961 4.480 -0.000 0.000 0.287 43 M C -1.452 174.932 176.300 0.140 0.000 1.183 43 M CA -0.637 54.781 55.300 0.197 0.000 0.916 43 M CB 2.326 35.067 32.600 0.235 0.000 1.701 43 M HN 0.112 nan 8.290 nan 0.000 0.470 44 S N 3.500 119.279 115.700 0.131 0.000 2.568 44 S HA 0.864 5.333 4.470 -0.000 0.000 0.293 44 S C -1.497 173.184 174.600 0.135 0.000 1.089 44 S CA -0.870 57.400 58.200 0.116 0.000 0.945 44 S CB 2.225 65.480 63.200 0.091 0.000 1.077 44 S HN 0.795 nan 8.310 nan 0.000 0.485 45 L N 1.728 123.042 121.223 0.152 0.000 2.404 45 L HA 0.746 5.085 4.340 -0.000 0.000 0.272 45 L C -1.175 175.850 176.870 0.259 0.000 0.980 45 L CA 0.269 55.237 54.840 0.213 0.000 0.836 45 L CB 1.712 43.906 42.059 0.225 0.000 1.238 45 L HN 0.959 nan 8.230 nan 0.000 0.408 46 T N 3.661 118.355 114.554 0.233 0.000 2.921 46 T HA 0.309 4.659 4.350 -0.000 0.000 0.297 46 T C -0.852 173.742 174.700 -0.177 0.000 1.013 46 T CA -0.431 61.715 62.100 0.076 0.000 0.990 46 T CB 1.752 70.629 68.868 0.015 0.000 1.023 46 T HN 0.647 nan 8.240 nan 0.000 0.447 47 Q N 2.116 121.526 119.800 -0.650 0.000 2.300 47 Q HA 0.225 4.565 4.340 -0.000 0.000 0.280 47 Q C 0.471 176.195 176.000 -0.459 0.000 1.033 47 Q CA 0.018 55.176 55.803 -1.076 0.000 0.903 47 Q CB 0.767 28.902 28.738 -1.005 0.000 1.195 47 Q HN 0.603 nan 8.270 nan 0.000 0.386 48 V N 2.645 122.341 119.914 -0.365 0.000 2.788 48 V HA 0.205 4.325 4.120 -0.000 0.000 0.241 48 V C -0.150 175.838 176.094 -0.177 0.000 1.083 48 V CA 1.312 63.490 62.300 -0.204 0.000 1.103 48 V CB 1.173 32.914 31.823 -0.137 0.000 0.800 48 V HN 0.721 nan 8.190 nan 0.000 0.476 49 S N -1.186 114.398 115.700 -0.193 0.000 2.605 49 S HA 0.546 5.016 4.470 -0.000 0.000 0.279 49 S C 0.218 174.746 174.600 -0.121 0.000 1.166 49 S CA 0.359 58.480 58.200 -0.132 0.000 0.975 49 S CB 0.793 63.944 63.200 -0.082 0.000 1.111 49 S HN 1.641 nan 8.310 nan 0.000 0.465 50 G N 6.351 115.092 108.800 -0.098 0.000 2.685 50 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.329 50 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.329 50 G C -1.510 173.374 174.900 -0.027 0.000 1.271 50 G CA 0.583 45.648 45.100 -0.059 0.000 1.003 50 G HN 0.684 nan 8.290 nan 0.000 0.549 51 P HA 0.262 nan 4.420 nan 0.000 0.249 51 P C 0.251 177.554 177.300 0.004 0.000 1.229 51 P CA 0.499 63.553 63.100 -0.077 0.000 0.788 51 P CB 0.127 31.518 31.700 -0.516 0.000 1.072 52 V N 1.326 121.228 119.914 -0.019 0.000 2.364 52 V HA 0.234 4.354 4.120 -0.000 0.000 0.272 52 V C -0.268 175.830 176.094 0.007 0.000 1.036 52 V CA -0.347 61.894 62.300 -0.098 0.000 0.880 52 V CB 0.010 31.625 31.823 -0.346 0.000 0.991 52 V HN -0.039 nan 8.190 nan 0.000 0.460 53 Y N 2.803 123.034 120.300 -0.116 0.000 2.524 53 Y HA 0.673 5.223 4.550 -0.000 0.000 0.344 53 Y C 0.055 175.912 175.900 -0.071 0.000 1.012 53 Y CA -1.018 57.064 58.100 -0.029 0.000 1.068 53 Y CB 2.224 40.761 38.460 0.128 0.000 1.249 53 Y HN 0.340 nan 8.280 nan 0.000 0.468 54 V N 3.166 123.139 119.914 0.099 0.000 2.483 54 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 54 V C -0.676 175.478 176.094 0.101 0.000 1.035 54 V CA -0.983 61.352 62.300 0.059 0.000 0.896 54 V CB 1.588 33.434 31.823 0.037 0.000 0.986 54 V HN 0.489 nan 8.190 nan 0.000 0.447 55 V N 4.353 124.314 119.914 0.078 0.000 2.350 55 V HA 0.358 4.478 4.120 -0.000 0.000 0.276 55 V C 0.080 176.237 176.094 0.106 0.000 1.028 55 V CA -0.547 61.813 62.300 0.100 0.000 0.860 55 V CB 1.249 33.121 31.823 0.082 0.000 0.990 55 V HN 0.912 nan 8.190 nan 0.000 0.453 56 E N 3.277 123.549 120.200 0.121 0.000 2.081 56 E HA 0.268 4.618 4.350 -0.000 0.000 0.276 56 E C -0.967 175.738 176.600 0.174 0.000 0.950 56 E CA -0.453 56.027 56.400 0.133 0.000 0.776 56 E CB 1.370 31.137 29.700 0.113 0.000 1.094 56 E HN 0.640 nan 8.360 nan 0.000 0.402 57 D N 3.147 123.676 120.400 0.215 0.000 2.443 57 D HA 0.100 4.740 4.640 -0.000 0.000 0.221 57 D C 0.024 176.550 176.300 0.377 0.000 1.097 57 D CA -0.438 53.752 54.000 0.317 0.000 0.865 57 D CB 0.473 41.465 40.800 0.319 0.000 1.034 57 D HN 0.206 nan 8.370 nan 0.000 0.511 58 N N 2.878 121.767 118.700 0.315 0.000 2.398 58 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 58 N C -0.242 175.340 175.510 0.119 0.000 1.122 58 N CA 0.020 53.184 53.050 0.191 0.000 0.866 58 N CB 0.056 38.582 38.487 0.065 0.000 0.970 58 N HN 0.457 nan 8.380 nan 0.000 0.462 59 Y N 0.925 121.281 120.300 0.095 0.000 2.497 59 Y HA 0.018 4.568 4.550 -0.000 0.000 0.334 59 Y C 0.578 176.386 175.900 -0.152 0.000 1.199 59 Y CA -0.064 57.937 58.100 -0.164 0.000 1.425 59 Y CB -0.093 38.257 38.460 -0.183 0.000 1.291 59 Y HN 0.044 nan 8.280 nan 0.000 0.562 68 Q N 3.048 123.112 119.800 0.441 0.000 2.398 68 Q HA 0.080 4.420 4.340 -0.000 0.000 0.329 68 Q C -0.095 176.220 176.000 0.524 0.000 1.079 68 Q CA 0.892 56.959 55.803 0.440 0.000 1.041 68 Q CB 0.643 29.550 28.738 0.282 0.000 1.084 68 Q HN 0.878 nan 8.270 nan 0.000 0.386 69 E N 3.201 123.639 120.200 0.397 0.000 2.288 69 E HA 0.454 4.804 4.350 -0.000 0.000 0.268 69 E C -1.350 175.268 176.600 0.029 0.000 0.885 69 E CA -0.904 55.527 56.400 0.053 0.000 0.767 69 E CB 1.227 30.811 29.700 -0.193 0.000 1.220 69 E HN 0.435 nan 8.360 nan 0.000 0.427 70 N N 1.557 120.225 118.700 -0.052 0.000 2.362 70 N HA 0.505 5.245 4.740 -0.000 0.000 0.298 70 N C -0.959 174.619 175.510 0.115 0.000 1.048 70 N CA -0.683 52.404 53.050 0.062 0.000 0.858 70 N CB 1.897 40.443 38.487 0.100 0.000 1.218 70 N HN 0.514 nan 8.380 nan 0.000 0.488 71 S N 0.806 116.537 115.700 0.051 0.000 2.810 71 S HA 0.678 5.148 4.470 -0.000 0.000 0.315 71 S C -0.413 174.071 174.600 -0.193 0.000 1.138 71 S CA -0.635 57.500 58.200 -0.109 0.000 0.889 71 S CB 1.712 64.870 63.200 -0.069 0.000 1.236 71 S HN 0.409 nan 8.310 nan 0.000 0.548 72 M N 1.015 120.421 119.600 -0.323 0.000 2.631 72 M HA 0.645 5.125 4.480 -0.000 0.000 0.288 72 M C -1.760 174.447 176.300 -0.155 0.000 1.260 72 M CA -0.747 54.426 55.300 -0.212 0.000 0.842 72 M CB 2.267 34.706 32.600 -0.268 0.000 1.743 72 M HN 0.322 nan 8.290 nan 0.000 0.461 73 V N 0.893 120.741 119.914 -0.111 0.000 2.808 73 V HA 0.428 4.548 4.120 -0.000 0.000 0.308 73 V C -1.975 174.020 176.094 -0.166 0.000 1.099 73 V CA -0.708 61.465 62.300 -0.212 0.000 0.920 73 V CB 2.285 33.895 31.823 -0.355 0.000 1.014 73 V HN 0.758 nan 8.190 nan 0.000 0.425 74 Y N 4.326 124.446 120.300 -0.299 0.000 2.326 74 Y HA 0.657 5.207 4.550 -0.000 0.000 0.331 74 Y C -0.952 174.790 175.900 -0.262 0.000 0.962 74 Y CA -1.040 56.979 58.100 -0.136 0.000 1.167 74 Y CB 1.382 39.886 38.460 0.073 0.000 1.148 74 Y HN 0.553 nan 8.280 nan 0.000 0.463 75 F N 5.432 125.167 119.950 -0.359 0.000 2.368 75 F HA 0.475 5.002 4.527 -0.000 0.000 0.362 75 F C 0.968 176.616 175.800 -0.253 0.000 1.137 75 F CA -0.212 57.642 58.000 -0.243 0.000 1.161 75 F CB 0.502 39.341 39.000 -0.269 0.000 1.265 75 F HN 0.642 nan 8.300 nan 0.000 0.530 76 G N 1.023 109.906 108.800 0.137 0.000 2.537 76 G HA2 0.474 4.434 3.960 -0.000 0.000 0.297 76 G HA3 0.474 4.434 3.960 -0.000 0.000 0.297 76 G C 0.797 175.785 174.900 0.148 0.000 1.310 76 G CA -0.221 45.023 45.100 0.240 0.000 1.027 76 G HN 0.675 nan 8.290 nan 0.000 0.505 77 A N -0.588 122.316 122.820 0.141 0.000 1.930 77 A HA 0.042 4.361 4.320 -0.000 0.000 0.217 77 A C 2.110 179.741 177.584 0.078 0.000 1.175 77 A CA 1.672 53.764 52.037 0.092 0.000 0.627 77 A CB -0.190 18.858 19.000 0.081 0.000 0.815 77 A HN 0.571 nan 8.150 nan 0.000 0.443 78 K N -1.750 118.699 120.400 0.081 0.000 2.352 78 K HA 0.382 4.701 4.320 -0.000 0.000 0.194 78 K C 0.734 177.372 176.600 0.063 0.000 1.038 78 K CA 0.513 56.838 56.287 0.062 0.000 1.023 78 K CB 0.560 33.091 32.500 0.051 0.000 0.840 78 K HN 0.508 nan 8.250 nan 0.000 0.519 79 G N -0.149 108.698 108.800 0.078 0.000 2.315 79 G HA2 0.229 4.189 3.960 -0.000 0.000 0.294 79 G HA3 0.229 4.189 3.960 -0.000 0.000 0.294 79 G C -1.817 173.117 174.900 0.057 0.000 1.300 79 G CA -0.949 44.190 45.100 0.066 0.000 0.843 79 G HN -0.158 nan 8.290 nan 0.000 0.527 80 V N 0.433 120.343 119.914 -0.006 0.000 2.472 80 V HA 0.678 4.797 4.120 -0.000 0.000 0.290 80 V C 0.154 176.168 176.094 -0.133 0.000 1.037 80 V CA -0.423 61.801 62.300 -0.126 0.000 0.908 80 V CB 1.559 33.242 31.823 -0.234 0.000 0.985 80 V HN 0.791 nan 8.190 nan 0.000 0.454 81 T N 4.192 118.678 114.554 -0.112 0.000 2.771 81 T HA 0.537 4.887 4.350 -0.000 0.000 0.281 81 T C -0.315 174.261 174.700 -0.207 0.000 0.982 81 T CA -0.315 61.711 62.100 -0.124 0.000 0.978 81 T CB 1.479 70.326 68.868 -0.034 0.000 0.930 81 T HN 0.364 nan 8.240 nan 0.000 0.447 82 V N 4.083 123.807 119.914 -0.317 0.000 2.427 82 V HA 0.400 4.520 4.120 -0.000 0.000 0.286 82 V C -0.066 175.859 176.094 -0.281 0.000 1.034 82 V CA -0.736 61.340 62.300 -0.372 0.000 0.893 82 V CB 1.742 33.167 31.823 -0.663 0.000 0.982 82 V HN 0.690 nan 8.190 nan 0.000 0.452 83 V N 4.116 123.893 119.914 -0.229 0.000 2.294 83 V HA 0.821 4.941 4.120 -0.000 0.000 0.272 83 V C 0.540 176.474 176.094 -0.267 0.000 1.027 83 V CA 0.183 62.348 62.300 -0.226 0.000 0.823 83 V CB 0.523 32.200 31.823 -0.242 0.000 1.030 83 V HN 1.300 nan 8.190 nan 0.000 0.457 84 G N 4.080 112.794 108.800 -0.143 0.000 3.338 84 G HA2 0.203 4.162 3.960 -0.000 0.000 0.686 84 G HA3 0.203 4.162 3.960 -0.000 0.000 0.686 84 G C 0.395 175.281 174.900 -0.023 0.000 1.053 84 G CA -0.138 44.928 45.100 -0.057 0.000 0.852 84 G HN 1.297 nan 8.290 nan 0.000 0.545 85 A N 2.347 125.209 122.820 0.071 0.000 2.206 85 A HA 0.597 4.917 4.320 -0.000 0.000 0.211 85 A C 1.957 179.806 177.584 0.441 0.000 1.158 85 A CA 2.101 54.313 52.037 0.292 0.000 0.761 85 A CB -0.717 18.489 19.000 0.343 0.000 0.801 85 A HN 3.075 nan 8.150 nan 0.000 0.473 86 T N -5.928 108.758 114.554 0.220 0.000 0.541 86 T HA -0.285 4.065 4.350 -0.000 0.000 0.774 86 T C 0.418 175.267 174.700 0.247 0.000 0.992 86 T CA 0.823 63.032 62.100 0.182 0.000 4.077 86 T CB -1.596 67.410 68.868 0.229 0.000 2.303 86 T HN 0.546 nan 8.240 nan 0.000 0.398 87 W N 1.805 123.254 121.300 0.248 0.000 2.358 87 W HA 0.144 4.804 4.660 -0.000 0.000 0.303 87 W C 1.936 178.636 176.519 0.301 0.000 1.208 87 W CA 1.382 58.925 57.345 0.330 0.000 1.274 87 W CB -0.237 29.509 29.460 0.476 0.000 1.138 87 W HN 1.216 nan 8.180 nan 0.000 0.515 88 T N -6.159 108.629 114.554 0.391 0.000 2.841 88 T HA 0.289 4.639 4.350 -0.000 0.000 0.296 88 T C -2.339 172.379 174.700 0.030 0.000 1.166 88 T CA -1.784 60.417 62.100 0.168 0.000 1.007 88 T CB 1.741 70.632 68.868 0.039 0.000 1.253 88 T HN -0.465 nan 8.240 nan 0.000 0.511 89 P HA -0.060 nan 4.420 nan 0.000 0.216 89 P C 0.792 177.950 177.300 -0.236 0.000 1.150 89 P CA 1.109 64.155 63.100 -0.090 0.000 0.843 89 P CB -0.007 31.685 31.700 -0.013 0.000 0.787 90 D N -1.468 118.824 120.400 -0.181 0.000 2.117 90 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 90 D C 2.031 178.129 176.300 -0.338 0.000 0.982 90 D CA 1.915 55.774 54.000 -0.234 0.000 0.828 90 D CB -0.878 39.833 40.800 -0.148 0.000 0.967 90 D HN 0.218 nan 8.370 nan 0.000 0.464 91 T N -1.578 112.776 114.554 -0.333 0.000 2.867 91 T HA -0.006 4.344 4.350 -0.000 0.000 0.268 91 T C 2.041 176.599 174.700 -0.236 0.000 1.057 91 T CA 1.331 63.209 62.100 -0.370 0.000 1.136 91 T CB -0.331 68.374 68.868 -0.271 0.000 0.874 91 T HN 0.057 nan 8.240 nan 0.000 0.466 92 A N 2.046 124.684 122.820 -0.303 0.000 1.902 92 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 92 A C 2.528 179.591 177.584 -0.869 0.000 1.181 92 A CA 1.672 53.407 52.037 -0.503 0.000 0.623 92 A CB -0.828 17.646 19.000 -0.877 0.000 0.818 92 A HN 0.550 nan 8.150 nan 0.000 0.443 93 R N -0.451 119.348 120.500 -1.168 0.000 2.091 93 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 93 R C 1.909 177.957 176.300 -0.421 0.000 1.136 93 R CA 1.662 57.060 56.100 -1.171 0.000 0.959 93 R CB -0.202 29.540 30.300 -0.930 0.000 0.856 93 R HN 0.464 nan 8.270 nan 0.000 0.437 94 E N 0.735 120.768 120.200 -0.279 0.000 2.077 94 E HA -0.209 4.140 4.350 -0.000 0.000 0.193 94 E C 1.950 178.556 176.600 0.010 0.000 0.989 94 E CA 0.902 57.248 56.400 -0.090 0.000 0.800 94 E CB -0.348 29.323 29.700 -0.049 0.000 0.746 94 E HN 0.264 nan 8.360 nan 0.000 0.452 95 L N 0.827 122.074 121.223 0.040 0.000 2.046 95 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 95 L C 2.340 179.379 176.870 0.281 0.000 1.077 95 L CA 1.972 56.922 54.840 0.184 0.000 0.747 95 L CB -0.777 41.455 42.059 0.290 0.000 0.896 95 L HN 0.248 nan 8.230 nan 0.000 0.432 96 H N -0.604 118.556 119.070 0.150 0.000 2.352 96 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 96 H C 2.106 177.519 175.328 0.142 0.000 1.097 96 H CA 1.567 57.755 56.048 0.234 0.000 1.311 96 H CB 0.307 30.222 29.762 0.255 0.000 1.377 96 H HN 0.349 nan 8.280 nan 0.000 0.504 97 K N 0.245 120.690 120.400 0.074 0.000 2.063 97 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 97 K C 2.352 178.980 176.600 0.047 0.000 1.048 97 K CA 1.363 57.648 56.287 -0.004 0.000 0.928 97 K CB -0.008 32.486 32.500 -0.011 0.000 0.713 97 K HN 0.283 nan 8.250 nan 0.000 0.442 98 L N 0.651 121.932 121.223 0.097 0.000 2.046 98 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 98 L C 2.326 179.281 176.870 0.142 0.000 1.077 98 L CA 1.093 56.000 54.840 0.112 0.000 0.747 98 L CB -0.423 41.715 42.059 0.132 0.000 0.896 98 L HN 0.188 nan 8.230 nan 0.000 0.432 99 I N -0.450 120.245 120.570 0.209 0.000 2.163 99 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 99 I C 1.514 177.764 176.117 0.222 0.000 1.085 99 I CA 1.110 62.583 61.300 0.290 0.000 1.347 99 I CB -0.210 37.987 38.000 0.328 0.000 1.044 99 I HN 0.208 nan 8.210 nan 0.000 0.408 103 V N -0.131 119.740 119.914 -0.071 0.000 2.922 103 V HA 0.196 4.316 4.120 -0.000 0.000 0.242 103 V C 0.571 176.513 176.094 -0.253 0.000 1.094 103 V CA 1.046 63.195 62.300 -0.251 0.000 1.106 103 V CB 1.264 32.745 31.823 -0.569 0.000 0.799 103 V HN 0.176 nan 8.190 nan 0.000 0.474 104 S N -0.452 115.201 115.700 -0.078 0.000 2.541 104 S HA 0.417 4.887 4.470 -0.000 0.000 0.271 104 S C 0.469 175.111 174.600 0.071 0.000 1.133 104 S CA -0.689 57.511 58.200 -0.000 0.000 0.876 104 S CB 1.761 65.039 63.200 0.129 0.000 1.105 104 S HN 0.443 nan 8.310 nan 0.000 0.470 105 R N 2.422 122.953 120.500 0.052 0.000 2.310 105 R HA 0.317 4.656 4.340 -0.000 0.000 0.202 105 R C 0.302 176.652 176.300 0.084 0.000 0.933 105 R CA -0.084 56.052 56.100 0.060 0.000 1.054 105 R CB -0.074 30.247 30.300 0.035 0.000 0.985 105 R HN 0.331 nan 8.270 nan 0.000 0.489 109 V N 2.615 122.560 119.914 0.050 0.000 2.415 109 V HA 0.046 4.165 4.120 -0.000 0.000 0.267 109 V C 2.014 178.075 176.094 -0.056 0.000 1.042 109 V CA 0.057 62.331 62.300 -0.043 0.000 1.000 109 V CB 0.229 31.996 31.823 -0.094 0.000 1.015 109 V HN 0.473 nan 8.190 nan 0.000 0.478 110 L N 3.767 124.950 121.223 -0.066 0.000 2.127 110 L HA 0.181 4.520 4.340 -0.000 0.000 0.203 110 L C 1.060 177.885 176.870 -0.076 0.000 1.080 110 L CA 0.983 55.794 54.840 -0.048 0.000 0.768 110 L CB 0.062 42.105 42.059 -0.027 0.000 0.924 110 L HN 0.826 nan 8.230 nan 0.000 0.444 111 E N -0.876 119.248 120.200 -0.127 0.000 2.407 111 E HA 0.479 4.829 4.350 -0.000 0.000 0.279 111 E C -1.560 174.883 176.600 -0.261 0.000 1.012 111 E CA -0.651 55.661 56.400 -0.145 0.000 0.800 111 E CB 2.583 32.235 29.700 -0.079 0.000 1.276 111 E HN -0.217 nan 8.360 nan 0.000 0.452 112 V N 1.863 121.611 119.914 -0.278 0.000 2.638 112 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 112 V C -0.150 175.836 176.094 -0.180 0.000 1.052 112 V CA -0.738 61.331 62.300 -0.385 0.000 0.885 112 V CB 1.587 32.992 31.823 -0.697 0.000 0.999 112 V HN 0.612 nan 8.190 nan 0.000 0.424 113 I N 4.024 124.520 120.570 -0.123 0.000 2.331 113 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 113 I C -0.173 175.947 176.117 0.005 0.000 0.998 113 I CA -0.469 60.831 61.300 -0.001 0.000 1.267 113 I CB 1.234 39.270 38.000 0.061 0.000 1.386 113 I HN 0.546 nan 8.210 nan 0.000 0.476 114 N N 4.966 123.690 118.700 0.040 0.000 2.439 114 N HA 0.080 4.820 4.740 -0.000 0.000 0.243 114 N C 1.118 176.674 175.510 0.076 0.000 1.088 114 N CA -0.084 53.000 53.050 0.058 0.000 0.940 114 N CB 1.198 39.723 38.487 0.064 0.000 1.180 114 N HN 0.644 nan 8.380 nan 0.000 0.505 115 T N -1.363 113.227 114.554 0.060 0.000 3.085 115 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 115 T C 0.616 175.307 174.700 -0.015 0.000 1.127 115 T CA 0.413 62.534 62.100 0.035 0.000 1.103 115 T CB -0.158 68.748 68.868 0.065 0.000 0.921 115 T HN 0.599 nan 8.240 nan 0.000 0.510 116 N N 0.108 118.810 118.700 0.003 0.000 3.243 116 N HA 0.228 4.968 4.740 -0.000 0.000 0.280 116 N C -0.040 175.531 175.510 0.102 0.000 1.545 116 N CA -0.957 52.099 53.050 0.011 0.000 0.854 116 N CB 0.168 38.569 38.487 -0.145 0.000 1.612 116 N HN 0.128 nan 8.380 nan 0.000 0.577 117 Y N -2.089 118.247 120.300 0.061 0.000 2.471 117 Y HA 0.447 4.997 4.550 -0.000 0.000 0.286 117 Y C 0.032 176.166 175.900 0.390 0.000 1.188 117 Y CA -0.458 57.759 58.100 0.195 0.000 1.286 117 Y CB -0.765 37.798 38.460 0.172 0.000 1.072 117 Y HN 0.396 nan 8.280 nan 0.000 0.517 118 H N 0.565 119.426 119.070 -0.348 0.000 2.546 118 H HA 0.073 4.628 4.556 -0.000 0.000 0.365 118 H C 1.098 176.447 175.328 0.034 0.000 1.220 118 H CA 0.231 56.082 56.048 -0.328 0.000 1.386 118 H CB 1.518 31.034 29.762 -0.409 0.000 1.510 118 H HN 0.327 nan 8.280 nan 0.000 0.591 119 T N -1.401 113.177 114.554 0.039 0.000 2.788 119 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 119 T C 1.292 176.091 174.700 0.165 0.000 1.044 119 T CA 1.395 63.611 62.100 0.194 0.000 1.139 119 T CB -0.213 68.654 68.868 -0.001 0.000 0.867 119 T HN 0.693 nan 8.240 nan 0.000 0.454 120 D N 1.018 121.252 120.400 -0.277 0.000 2.312 120 D HA -0.086 4.554 4.640 -0.000 0.000 0.211 120 D C 1.945 178.037 176.300 -0.347 0.000 0.964 120 D CA 0.447 53.923 54.000 -0.873 0.000 0.877 120 D CB -0.185 39.768 40.800 -1.411 0.000 0.924 120 D HN 0.290 nan 8.370 nan 0.000 0.515 121 R N -0.158 120.292 120.500 -0.083 0.000 2.344 121 R HA 0.420 4.759 4.340 -0.000 0.000 0.209 121 R C 1.195 177.561 176.300 0.109 0.000 0.886 121 R CA 0.727 56.833 56.100 0.009 0.000 1.040 121 R CB 0.424 30.725 30.300 0.002 0.000 1.114 121 R HN 0.270 nan 8.270 nan 0.000 0.547 122 A N -0.293 122.650 122.820 0.205 0.000 2.551 122 A HA 0.328 4.647 4.320 -0.000 0.000 0.252 122 A C 1.736 179.503 177.584 0.306 0.000 1.199 122 A CA 0.436 52.608 52.037 0.225 0.000 0.972 122 A CB 0.168 19.282 19.000 0.190 0.000 1.153 122 A HN 0.208 nan 8.150 nan 0.000 0.559 123 G N 0.370 109.438 108.800 0.447 0.000 2.432 123 G HA2 0.031 3.991 3.960 -0.000 0.000 0.219 123 G HA3 0.031 3.991 3.960 -0.000 0.000 0.219 123 G C 1.326 176.420 174.900 0.324 0.000 1.135 123 G CA 1.264 46.681 45.100 0.527 0.000 0.767 123 G HN 0.697 nan 8.290 nan 0.000 0.550 124 G N 0.428 109.404 108.800 0.293 0.000 2.744 124 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.211 124 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.211 124 G C 1.535 176.534 174.900 0.165 0.000 1.143 124 G CA 0.499 45.710 45.100 0.184 0.000 0.788 124 G HN 0.316 nan 8.290 nan 0.000 0.534 125 N N 1.760 120.602 118.700 0.237 0.000 2.094 125 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 125 N C 2.489 178.058 175.510 0.099 0.000 1.023 125 N CA 1.369 54.545 53.050 0.210 0.000 0.857 125 N CB -0.467 38.050 38.487 0.050 0.000 1.013 125 N HN 0.317 nan 8.380 nan 0.000 0.426 126 A N -0.034 122.808 122.820 0.036 0.000 1.917 126 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 126 A C 2.204 179.772 177.584 -0.026 0.000 1.182 126 A CA 1.468 53.507 52.037 0.003 0.000 0.633 126 A CB -1.000 18.008 19.000 0.013 0.000 0.819 126 A HN 0.469 nan 8.150 nan 0.000 0.448 127 Y N -1.206 118.979 120.300 -0.192 0.000 2.184 127 Y HA -0.191 4.359 4.550 -0.000 0.000 0.290 127 Y C 2.161 177.902 175.900 -0.264 0.000 1.129 127 Y CA 1.677 59.590 58.100 -0.311 0.000 1.144 127 Y CB -0.580 37.547 38.460 -0.556 0.000 0.995 127 Y HN 0.449 nan 8.280 nan 0.000 0.513 128 W N 1.100 122.387 121.300 -0.022 0.000 2.338 128 W HA -0.204 4.455 4.660 -0.000 0.000 0.304 128 W C 2.359 178.768 176.519 -0.184 0.000 1.212 128 W CA 1.065 58.333 57.345 -0.128 0.000 1.264 128 W CB -0.235 29.206 29.460 -0.031 0.000 1.142 128 W HN -0.142 nan 8.180 nan 0.000 0.512 129 K N 0.502 120.943 120.400 0.068 0.000 2.063 129 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 129 K C 2.147 178.699 176.600 -0.081 0.000 1.048 129 K CA 1.890 58.172 56.287 -0.009 0.000 0.928 129 K CB -1.131 31.358 32.500 -0.018 0.000 0.713 129 K HN 0.266 nan 8.250 nan 0.000 0.442 130 S N 1.287 116.894 115.700 -0.156 0.000 2.419 130 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 130 S C 1.429 175.902 174.600 -0.211 0.000 1.016 130 S CA 0.558 58.646 58.200 -0.187 0.000 0.974 130 S CB -0.785 62.282 63.200 -0.223 0.000 0.786 130 S HN 0.362 nan 8.310 nan 0.000 0.492 134 A N 0.955 123.771 122.820 -0.005 0.000 2.425 134 A HA 0.643 4.963 4.320 -0.000 0.000 0.249 134 A C 0.475 178.049 177.584 -0.018 0.000 1.084 134 A CA 0.036 52.067 52.037 -0.010 0.000 0.781 134 A CB 0.376 19.383 19.000 0.011 0.000 1.019 134 A HN 0.275 nan 8.150 nan 0.000 0.490 135 K N 0.661 121.035 120.400 -0.044 0.000 2.295 135 K HA 0.390 4.710 4.320 -0.000 0.000 0.270 135 K C -0.857 175.707 176.600 -0.060 0.000 1.011 135 K CA -0.108 56.148 56.287 -0.053 0.000 0.953 135 K CB 0.917 33.382 32.500 -0.059 0.000 0.956 135 K HN 0.365 nan 8.250 nan 0.000 0.477 136 V N 3.505 123.386 119.914 -0.055 0.000 2.357 136 V HA 0.245 4.365 4.120 -0.000 0.000 0.284 136 V C -0.496 175.553 176.094 -0.075 0.000 1.018 136 V CA -0.845 61.424 62.300 -0.052 0.000 0.841 136 V CB 1.538 33.349 31.823 -0.019 0.000 0.991 136 V HN 0.429 nan 8.190 nan 0.000 0.437 137 V N 4.632 124.507 119.914 -0.065 0.000 2.495 137 V HA 0.871 4.991 4.120 -0.000 0.000 0.298 137 V C 0.031 176.103 176.094 -0.036 0.000 1.031 137 V CA -0.151 62.099 62.300 -0.083 0.000 0.871 137 V CB 1.933 33.735 31.823 -0.035 0.000 0.988 137 V HN 1.039 nan 8.190 nan 0.000 0.432 138 S N 2.024 117.670 115.700 -0.090 0.000 2.656 138 S HA 0.649 5.119 4.470 -0.000 0.000 0.273 138 S C -0.307 174.274 174.600 -0.032 0.000 1.168 138 S CA -0.205 57.999 58.200 0.007 0.000 0.817 138 S CB 1.823 65.036 63.200 0.020 0.000 1.146 138 S HN 1.038 nan 8.310 nan 0.000 0.475 139 T N -0.747 113.866 114.554 0.099 0.000 2.813 139 T HA 0.385 4.735 4.350 -0.000 0.000 0.297 139 T C 1.112 175.808 174.700 -0.006 0.000 1.036 139 T CA -0.155 61.995 62.100 0.083 0.000 1.044 139 T CB 0.743 69.685 68.868 0.123 0.000 0.993 139 T HN 0.851 nan 8.240 nan 0.000 0.535 140 R N 0.579 121.061 120.500 -0.030 0.000 2.081 140 R HA -0.133 4.206 4.340 -0.000 0.000 0.235 140 R C 2.563 178.831 176.300 -0.053 0.000 1.131 140 R CA 2.098 58.165 56.100 -0.056 0.000 0.960 140 R CB -0.845 29.419 30.300 -0.061 0.000 0.856 140 R HN 0.898 nan 8.270 nan 0.000 0.436 141 Q N -0.659 119.106 119.800 -0.058 0.000 2.061 141 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 141 Q C 1.483 177.457 176.000 -0.044 0.000 0.984 141 Q CA 2.428 58.190 55.803 -0.068 0.000 0.846 141 Q CB -0.189 28.490 28.738 -0.099 0.000 0.902 141 Q HN 0.424 nan 8.270 nan 0.000 0.421 142 T N 1.149 115.706 114.554 0.005 0.000 2.684 142 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 142 T C 1.727 176.449 174.700 0.036 0.000 1.036 142 T CA 1.329 63.466 62.100 0.061 0.000 1.148 142 T CB -0.280 68.649 68.868 0.102 0.000 0.863 142 T HN 0.274 nan 8.240 nan 0.000 0.436 143 R N 1.209 121.708 120.500 -0.002 0.000 2.083 143 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 143 R C 1.722 177.999 176.300 -0.038 0.000 1.137 143 R CA 1.895 57.980 56.100 -0.024 0.000 0.951 143 R CB -0.669 29.599 30.300 -0.053 0.000 0.851 143 R HN 0.325 nan 8.270 nan 0.000 0.434 144 D N 0.763 121.129 120.400 -0.057 0.000 2.097 144 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 144 D C 2.110 178.350 176.300 -0.101 0.000 0.989 144 D CA 1.055 55.014 54.000 -0.069 0.000 0.827 144 D CB -0.300 40.457 40.800 -0.071 0.000 0.966 144 D HN 0.241 nan 8.370 nan 0.000 0.456 145 L N 0.146 121.265 121.223 -0.174 0.000 2.083 145 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 145 L C 2.551 179.235 176.870 -0.310 0.000 1.083 145 L CA 0.716 55.327 54.840 -0.382 0.000 0.752 145 L CB -0.292 41.328 42.059 -0.733 0.000 0.899 145 L HN 0.076 nan 8.230 nan 0.000 0.433 146 M N 0.100 119.668 119.600 -0.054 0.000 2.086 146 M HA -0.273 4.207 4.480 -0.000 0.000 0.261 146 M C 2.371 178.758 176.300 0.144 0.000 1.067 146 M CA 1.841 57.260 55.300 0.198 0.000 1.116 146 M CB -0.018 32.684 32.600 0.169 0.000 1.348 146 M HN 0.045 nan 8.290 nan 0.000 0.407 147 K N 0.000 120.423 120.400 0.038 0.000 2.063 147 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 147 K C 1.855 178.493 176.600 0.063 0.000 1.048 147 K CA 2.210 58.518 56.287 0.034 0.000 0.928 147 K CB -0.174 32.322 32.500 -0.006 0.000 0.713 147 K HN 0.515 nan 8.250 nan 0.000 0.442 148 S N -0.849 114.866 115.700 0.025 0.000 2.425 148 S HA -0.014 4.456 4.470 -0.000 0.000 0.225 148 S C 0.884 175.523 174.600 0.064 0.000 1.024 148 S CA 1.005 59.220 58.200 0.025 0.000 0.951 148 S CB 0.085 63.273 63.200 -0.020 0.000 0.796 148 S HN 0.297 nan 8.310 nan 0.000 0.498 149 D N -0.689 119.762 120.400 0.085 0.000 2.469 149 D HA 0.202 4.841 4.640 -0.000 0.000 0.213 149 D C 0.899 177.360 176.300 0.267 0.000 1.135 149 D CA -0.307 53.777 54.000 0.140 0.000 0.834 149 D CB -0.237 40.604 40.800 0.068 0.000 1.009 149 D HN 0.419 nan 8.370 nan 0.000 0.507 150 W N 2.143 123.519 121.300 0.125 0.000 2.333 150 W HA -0.274 4.386 4.660 -0.000 0.000 0.316 150 W C 1.870 178.455 176.519 0.110 0.000 1.215 150 W CA 1.945 59.373 57.345 0.139 0.000 1.278 150 W CB -0.079 29.450 29.460 0.115 0.000 1.154 150 W HN 0.048 nan 8.180 nan 0.000 0.486 151 A N 0.515 123.418 122.820 0.139 0.000 1.892 151 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 151 A C 1.943 179.505 177.584 -0.037 0.000 1.188 151 A CA 2.283 54.333 52.037 0.022 0.000 0.631 151 A CB -1.277 17.782 19.000 0.099 0.000 0.822 151 A HN 0.573 nan 8.150 nan 0.000 0.447 152 E N -0.825 119.391 120.200 0.026 0.000 2.051 152 E HA -0.196 4.153 4.350 -0.000 0.000 0.192 152 E C 1.837 178.448 176.600 0.020 0.000 0.991 152 E CA 1.399 57.834 56.400 0.058 0.000 0.799 152 E CB -0.213 29.558 29.700 0.120 0.000 0.748 152 E HN 0.496 nan 8.360 nan 0.000 0.449 153 I N 0.358 120.857 120.570 -0.118 0.000 2.394 153 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 153 I C 2.027 177.949 176.117 -0.325 0.000 1.136 153 I CA 0.827 61.939 61.300 -0.312 0.000 1.425 153 I CB -0.057 37.565 38.000 -0.631 0.000 1.079 153 I HN 0.017 nan 8.210 nan 0.000 0.425 154 V N 1.058 120.690 119.914 -0.469 0.000 2.295 154 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 154 V C 2.745 178.753 176.094 -0.145 0.000 1.049 154 V CA 1.813 63.889 62.300 -0.375 0.000 1.024 154 V CB -1.477 30.094 31.823 -0.421 0.000 0.648 154 V HN 0.552 nan 8.190 nan 0.000 0.447 155 A N -0.464 122.311 122.820 -0.075 0.000 1.908 155 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 155 A C 2.132 179.728 177.584 0.019 0.000 1.181 155 A CA 2.185 54.218 52.037 -0.006 0.000 0.627 155 A CB -0.759 18.259 19.000 0.030 0.000 0.818 155 A HN 0.546 nan 8.150 nan 0.000 0.445 156 F N 1.360 121.266 119.950 -0.073 0.000 2.134 156 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 156 F C 2.448 178.195 175.800 -0.089 0.000 1.097 156 F CA 2.233 60.214 58.000 -0.033 0.000 1.264 156 F CB -0.578 38.470 39.000 0.081 0.000 1.001 156 F HN 0.209 nan 8.300 nan 0.000 0.479 157 T N 0.597 115.094 114.554 -0.096 0.000 2.746 157 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 157 T C 1.958 176.461 174.700 -0.329 0.000 1.039 157 T CA 1.700 63.621 62.100 -0.298 0.000 1.142 157 T CB -0.306 68.255 68.868 -0.512 0.000 0.866 157 T HN 0.278 nan 8.240 nan 0.000 0.444 158 R N 0.714 121.091 120.500 -0.204 0.000 2.235 158 R HA 0.108 4.448 4.340 -0.000 0.000 0.213 158 R C 2.482 178.700 176.300 -0.136 0.000 1.059 158 R CA 0.588 56.618 56.100 -0.116 0.000 0.997 158 R CB -0.012 30.271 30.300 -0.029 0.000 0.884 158 R HN 0.351 nan 8.270 nan 0.000 0.462 159 K N -0.235 120.046 120.400 -0.199 0.000 2.057 159 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 159 K C 2.032 178.512 176.600 -0.199 0.000 1.049 159 K CA 1.588 57.757 56.287 -0.196 0.000 0.931 159 K CB -0.124 32.221 32.500 -0.259 0.000 0.714 159 K HN 0.282 nan 8.250 nan 0.000 0.440 160 G N 0.332 108.972 108.800 -0.267 0.000 2.603 160 G HA2 0.041 4.001 3.960 -0.000 0.000 0.214 160 G HA3 0.041 4.001 3.960 -0.000 0.000 0.214 160 G C 0.672 175.491 174.900 -0.135 0.000 1.140 160 G CA -0.020 44.962 45.100 -0.197 0.000 0.800 160 G HN 0.074 nan 8.290 nan 0.000 0.533 161 L N 1.226 122.359 121.223 -0.150 0.000 2.529 161 L HA 0.301 4.641 4.340 -0.000 0.000 0.246 161 L C -1.803 175.043 176.870 -0.041 0.000 1.394 161 L CA -1.565 53.221 54.840 -0.091 0.000 0.906 161 L CB 2.418 44.367 42.059 -0.182 0.000 1.170 161 L HN -0.112 nan 8.230 nan 0.000 0.501 162 P HA -0.207 nan 4.420 nan 0.000 0.219 162 P C 1.226 178.544 177.300 0.030 0.000 1.146 162 P CA 1.166 64.263 63.100 -0.004 0.000 0.808 162 P CB 0.189 31.883 31.700 -0.010 0.000 0.779 163 E N -0.726 119.512 120.200 0.062 0.000 2.338 163 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 163 E C 0.477 177.153 176.600 0.127 0.000 1.007 163 E CA 0.245 56.708 56.400 0.104 0.000 0.849 163 E CB -1.196 28.594 29.700 0.150 0.000 0.774 163 E HN 0.300 nan 8.360 nan 0.000 0.506 164 Y N 4.149 124.393 120.300 -0.093 0.000 2.511 164 Y HA 0.113 4.663 4.550 -0.000 0.000 0.332 164 Y C -1.983 173.832 175.900 -0.141 0.000 1.177 164 Y CA -2.220 55.700 58.100 -0.300 0.000 1.422 164 Y CB 0.525 38.663 38.460 -0.537 0.000 1.271 164 Y HN -0.059 nan 8.280 nan 0.000 0.550 165 P HA -0.032 nan 4.420 nan 0.000 0.272 165 P C -0.895 176.305 177.300 -0.167 0.000 1.223 165 P CA -0.128 62.791 63.100 -0.303 0.000 0.784 165 P CB 0.776 32.293 31.700 -0.304 0.000 0.923 166 D N 2.110 122.489 120.400 -0.036 0.000 2.551 166 D HA 0.147 4.787 4.640 -0.000 0.000 0.223 166 D C -0.082 176.267 176.300 0.082 0.000 1.144 166 D CA -0.054 53.968 54.000 0.036 0.000 1.025 166 D CB -1.006 39.816 40.800 0.036 0.000 1.085 166 D HN 0.219 nan 8.370 nan 0.000 0.506 167 L N 3.650 124.957 121.223 0.140 0.000 2.410 167 L HA 0.274 4.614 4.340 -0.000 0.000 0.273 167 L C -1.646 175.479 176.870 0.426 0.000 1.152 167 L CA -1.620 53.377 54.840 0.261 0.000 0.855 167 L CB 0.465 42.764 42.059 0.399 0.000 1.129 167 L HN 0.173 nan 8.230 nan 0.000 0.463 168 P HA 0.055 nan 4.420 nan 0.000 0.272 168 P C -0.445 176.964 177.300 0.182 0.000 1.223 168 P CA -0.714 62.536 63.100 0.250 0.000 0.784 168 P CB 0.615 32.382 31.700 0.112 0.000 0.923 169 L N 3.046 124.298 121.223 0.049 0.000 2.578 169 L HA 0.061 4.401 4.340 -0.000 0.000 0.279 169 L C -0.717 175.959 176.870 -0.324 0.000 1.227 169 L CA 0.663 55.253 54.840 -0.417 0.000 0.900 169 L CB -0.195 41.770 42.059 -0.156 0.000 1.144 169 L HN 0.065 nan 8.230 nan 0.000 0.496 170 V N 7.106 126.731 119.914 -0.482 0.000 2.462 170 V HA 0.340 4.460 4.120 -0.000 0.000 0.288 170 V C 0.063 175.989 176.094 -0.280 0.000 1.020 170 V CA -0.647 61.488 62.300 -0.274 0.000 0.857 170 V CB 1.258 32.970 31.823 -0.184 0.000 1.013 170 V HN 0.636 nan 8.190 nan 0.000 0.431 171 L N 5.918 127.028 121.223 -0.189 0.000 2.418 171 L HA 0.474 4.813 4.340 -0.000 0.000 0.265 171 L C -2.142 174.663 176.870 -0.108 0.000 1.143 171 L CA -1.740 53.011 54.840 -0.148 0.000 0.809 171 L CB 1.061 43.054 42.059 -0.110 0.000 1.124 171 L HN 0.361 nan 8.230 nan 0.000 0.456 172 P HA 0.003 nan 4.420 nan 0.000 0.266 172 P C -0.524 176.718 177.300 -0.096 0.000 1.195 172 P CA 0.132 63.182 63.100 -0.084 0.000 0.768 172 P CB 0.248 31.899 31.700 -0.083 0.000 0.838 173 N N 0.521 119.163 118.700 -0.097 0.000 2.205 173 N HA 0.134 4.874 4.740 -0.000 0.000 0.201 173 N C -0.828 174.600 175.510 -0.137 0.000 1.128 173 N CA -0.356 52.632 53.050 -0.103 0.000 0.867 173 N CB 0.431 38.871 38.487 -0.080 0.000 0.996 173 N HN 0.028 nan 8.380 nan 0.000 0.503 174 V N 1.863 121.672 119.914 -0.177 0.000 2.409 174 V HA 0.355 4.475 4.120 -0.000 0.000 0.290 174 V C -0.656 175.198 176.094 -0.401 0.000 1.017 174 V CA -0.732 61.401 62.300 -0.278 0.000 0.841 174 V CB 1.704 33.379 31.823 -0.247 0.000 1.003 174 V HN -0.045 nan 8.190 nan 0.000 0.426 175 V N 4.700 124.340 119.914 -0.458 0.000 2.487 175 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 175 V C -0.547 175.224 176.094 -0.539 0.000 1.028 175 V CA -0.678 61.383 62.300 -0.399 0.000 0.860 175 V CB 1.829 33.521 31.823 -0.219 0.000 0.991 175 V HN 0.781 nan 8.190 nan 0.000 0.427 176 H N 3.088 121.993 119.070 -0.275 0.000 2.459 176 H HA 0.342 4.898 4.556 -0.000 0.000 0.332 176 H C 0.058 175.332 175.328 -0.090 0.000 1.094 176 H CA -0.559 55.355 56.048 -0.224 0.000 1.224 176 H CB 2.257 31.778 29.762 -0.403 0.000 1.449 176 H HN 0.632 nan 8.280 nan 0.000 0.484 177 D N 1.991 122.426 120.400 0.057 0.000 2.317 177 D HA 0.029 4.669 4.640 -0.000 0.000 0.211 177 D C 1.281 177.615 176.300 0.058 0.000 0.966 177 D CA 0.548 54.566 54.000 0.031 0.000 0.876 177 D CB 0.856 41.661 40.800 0.009 0.000 0.927 177 D HN 0.689 nan 8.370 nan 0.000 0.519 178 G N -0.366 108.512 108.800 0.130 0.000 3.166 178 G HA2 0.255 4.215 3.960 -0.000 0.000 0.267 178 G HA3 0.255 4.215 3.960 -0.000 0.000 0.267 178 G C -0.965 174.080 174.900 0.242 0.000 1.256 178 G CA -0.531 44.652 45.100 0.137 0.000 0.859 178 G HN -0.202 nan 8.290 nan 0.000 0.590 179 D N -0.015 120.501 120.400 0.193 0.000 2.368 179 D HA 0.521 5.161 4.640 -0.000 0.000 0.240 179 D C -0.290 176.111 176.300 0.169 0.000 1.169 179 D CA 0.708 54.807 54.000 0.165 0.000 0.906 179 D CB 0.933 41.803 40.800 0.116 0.000 1.187 179 D HN 0.346 nan 8.370 nan 0.000 0.435 180 F N -2.532 117.349 119.950 -0.115 0.000 2.713 180 F HA 0.573 5.100 4.527 -0.000 0.000 0.311 180 F C -0.654 175.026 175.800 -0.201 0.000 1.141 180 F CA -1.105 56.736 58.000 -0.267 0.000 0.939 180 F CB 1.163 39.710 39.000 -0.754 0.000 1.325 180 F HN 0.240 nan 8.300 nan 0.000 0.453 181 T N 0.054 114.589 114.554 -0.032 0.000 2.916 181 T HA 0.877 5.227 4.350 -0.000 0.000 0.292 181 T C -1.279 173.413 174.700 -0.013 0.000 1.064 181 T CA -0.757 61.287 62.100 -0.093 0.000 1.011 181 T CB 2.034 70.852 68.868 -0.084 0.000 1.152 181 T HN 0.893 nan 8.240 nan 0.000 0.510 182 L N 0.496 121.671 121.223 -0.080 0.000 2.322 182 L HA 0.539 4.879 4.340 -0.000 0.000 0.252 182 L C -0.461 176.331 176.870 -0.132 0.000 1.055 182 L CA -1.356 53.447 54.840 -0.062 0.000 0.849 182 L CB 1.812 43.844 42.059 -0.045 0.000 1.446 182 L HN 0.725 nan 8.230 nan 0.000 0.416 183 Q N 1.505 121.248 119.800 -0.095 0.000 2.452 183 Q HA -0.186 4.154 4.340 -0.000 0.000 0.318 183 Q C -0.658 175.303 176.000 -0.065 0.000 1.386 183 Q CA 0.849 56.595 55.803 -0.095 0.000 0.872 183 Q CB -1.314 27.242 28.738 -0.304 0.000 1.151 183 Q HN 0.743 nan 8.270 nan 0.000 0.417 184 E N -2.437 117.747 120.200 -0.027 0.000 2.389 184 E HA -0.284 4.065 4.350 -0.000 0.000 0.243 184 E C 0.864 177.447 176.600 -0.029 0.000 1.154 184 E CA 1.508 57.902 56.400 -0.010 0.000 0.723 184 E CB -1.980 27.731 29.700 0.018 0.000 1.261 184 E HN 1.029 nan 8.360 nan 0.000 0.390 185 G N -0.145 108.620 108.800 -0.058 0.000 2.184 185 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.264 185 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.264 185 G C 0.850 175.688 174.900 -0.103 0.000 0.975 185 G CA 0.705 45.764 45.100 -0.068 0.000 0.642 185 G HN 0.222 nan 8.290 nan 0.000 0.536 186 K N -0.345 119.964 120.400 -0.151 0.000 2.393 186 K HA 0.383 4.702 4.320 -0.000 0.000 0.193 186 K C 0.700 177.090 176.600 -0.349 0.000 1.026 186 K CA 0.401 56.577 56.287 -0.184 0.000 1.064 186 K CB 0.860 33.296 32.500 -0.107 0.000 0.833 186 K HN 0.415 nan 8.250 nan 0.000 0.521 187 V N 2.416 122.080 119.914 -0.416 0.000 2.407 187 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 187 V C -0.418 175.439 176.094 -0.394 0.000 1.018 187 V CA -0.865 61.116 62.300 -0.532 0.000 0.842 187 V CB 1.715 33.232 31.823 -0.510 0.000 0.996 187 V HN 0.047 nan 8.190 nan 0.000 0.426 188 R N 3.547 123.815 120.500 -0.385 0.000 2.371 188 R HA 0.757 5.097 4.340 -0.000 0.000 0.312 188 R C -0.416 175.766 176.300 -0.195 0.000 0.980 188 R CA -0.414 55.557 56.100 -0.215 0.000 0.867 188 R CB 2.141 32.423 30.300 -0.030 0.000 1.163 188 R HN 0.752 nan 8.270 nan 0.000 0.492 189 A N 4.254 126.796 122.820 -0.464 0.000 2.290 189 A HA 0.714 5.034 4.320 -0.000 0.000 0.310 189 A C -0.573 176.838 177.584 -0.288 0.000 1.202 189 A CA -0.484 51.192 52.037 -0.600 0.000 0.837 189 A CB 0.163 18.295 19.000 -1.447 0.000 1.139 189 A HN 0.690 nan 8.150 nan 0.000 0.509 190 F N 0.405 120.245 119.950 -0.183 0.000 2.645 190 F HA 0.659 5.186 4.527 -0.000 0.000 0.310 190 F C -1.254 174.620 175.800 0.123 0.000 1.102 190 F CA -1.544 56.442 58.000 -0.024 0.000 0.952 190 F CB 1.081 40.070 39.000 -0.017 0.000 1.326 190 F HN 0.557 nan 8.300 nan 0.000 0.456 191 Y N 1.941 122.352 120.300 0.184 0.000 2.330 191 Y HA 0.695 5.245 4.550 -0.000 0.000 0.336 191 Y C -0.185 175.871 175.900 0.259 0.000 1.036 191 Y CA -0.674 57.495 58.100 0.115 0.000 1.125 191 Y CB 2.019 40.529 38.460 0.084 0.000 1.194 191 Y HN 0.977 nan 8.280 nan 0.000 0.469 192 A N 4.267 126.917 122.820 -0.284 0.000 2.610 192 A HA 0.675 4.995 4.320 -0.000 0.000 0.291 192 A C 0.510 177.798 177.584 -0.494 0.000 1.116 192 A CA 0.244 52.170 52.037 -0.186 0.000 0.963 192 A CB -0.694 18.412 19.000 0.177 0.000 1.220 192 A HN 1.704 nan 8.150 nan 0.000 0.530 193 G N 0.033 108.057 108.800 -1.293 0.000 2.479 193 G HA2 0.113 4.073 3.960 -0.000 0.000 0.686 193 G HA3 0.113 4.073 3.960 -0.000 0.000 0.686 193 G C -3.501 171.138 174.900 -0.435 0.000 1.295 193 G CA -0.442 44.198 45.100 -0.767 0.000 0.922 193 G HN 0.200 nan 8.290 nan 0.000 0.582 194 P HA 0.591 nan 4.420 nan 0.000 0.278 194 P C 0.369 177.543 177.300 -0.211 0.000 1.238 194 P CA 0.917 63.962 63.100 -0.091 0.000 0.794 194 P CB 1.865 33.569 31.700 0.007 0.000 0.955 195 A N 1.891 124.514 122.820 -0.329 0.000 1.708 195 A HA 0.085 4.405 4.320 -0.000 0.000 0.168 195 A C 1.877 179.127 177.584 -0.555 0.000 1.463 195 A CA 0.174 51.756 52.037 -0.759 0.000 2.387 195 A CB -0.930 17.353 19.000 -1.194 0.000 2.618 195 A HN 0.657 nan 8.150 nan 0.000 1.169 196 H N 1.383 120.080 119.070 -0.621 0.000 2.387 196 H HA 0.001 4.557 4.556 -0.000 0.000 0.299 196 H C 0.586 175.877 175.328 -0.063 0.000 1.090 196 H CA 2.414 58.406 56.048 -0.094 0.000 1.332 196 H CB 0.060 29.779 29.762 -0.073 0.000 1.386 196 H HN 0.643 nan 8.280 nan 0.000 0.516 197 T N -3.609 110.802 114.554 -0.238 0.000 2.864 197 T HA 0.308 4.658 4.350 -0.000 0.000 0.289 197 T C -2.251 172.421 174.700 -0.048 0.000 1.082 197 T CA -1.762 60.240 62.100 -0.163 0.000 1.009 197 T CB 2.149 70.873 68.868 -0.239 0.000 1.234 197 T HN -0.185 nan 8.240 nan 0.000 0.526 198 P HA 0.027 nan 4.420 nan 0.000 0.223 198 P C 0.828 178.197 177.300 0.114 0.000 1.151 198 P CA 0.929 64.067 63.100 0.064 0.000 0.787 198 P CB 0.057 31.796 31.700 0.066 0.000 0.788 199 D N -2.133 118.325 120.400 0.097 0.000 2.441 199 D HA 0.068 4.708 4.640 -0.000 0.000 0.210 199 D C 1.016 177.367 176.300 0.085 0.000 1.102 199 D CA -0.045 54.031 54.000 0.127 0.000 0.840 199 D CB -0.697 40.168 40.800 0.107 0.000 0.990 199 D HN -0.079 nan 8.370 nan 0.000 0.505 200 G N 1.956 110.731 108.800 -0.041 0.000 2.265 200 G HA2 0.358 4.318 3.960 -0.000 0.000 0.240 200 G HA3 0.358 4.318 3.960 -0.000 0.000 0.240 200 G C 0.507 175.244 174.900 -0.273 0.000 1.270 200 G CA -0.208 44.784 45.100 -0.178 0.000 0.901 200 G HN 0.447 nan 8.290 nan 0.000 0.507 201 I N -0.752 119.644 120.570 -0.290 0.000 2.750 201 I HA 0.779 4.948 4.170 -0.000 0.000 0.308 201 I C -0.822 174.916 176.117 -0.632 0.000 1.016 201 I CA -1.370 59.713 61.300 -0.361 0.000 1.098 201 I CB 1.858 39.774 38.000 -0.140 0.000 1.279 201 I HN 0.222 nan 8.210 nan 0.000 0.454 202 F N 2.573 122.149 119.950 -0.624 0.000 2.399 202 F HA 0.666 5.193 4.527 -0.000 0.000 0.328 202 F C 0.036 175.496 175.800 -0.566 0.000 1.084 202 F CA -0.676 56.917 58.000 -0.678 0.000 1.053 202 F CB 1.920 40.262 39.000 -1.096 0.000 1.209 202 F HN 0.119 nan 8.300 nan 0.000 0.502 203 V N 2.592 122.496 119.914 -0.017 0.000 2.531 203 V HA 0.327 4.447 4.120 -0.000 0.000 0.301 203 V C -1.463 174.642 176.094 0.019 0.000 1.034 203 V CA -0.977 61.273 62.300 -0.082 0.000 0.865 203 V CB 1.634 33.383 31.823 -0.123 0.000 0.995 203 V HN 0.590 nan 8.190 nan 0.000 0.424 204 Y N 5.020 125.186 120.300 -0.224 0.000 2.446 204 Y HA 0.807 5.357 4.550 -0.000 0.000 0.345 204 Y C -1.160 174.508 175.900 -0.387 0.000 0.984 204 Y CA -1.537 56.503 58.100 -0.101 0.000 1.058 204 Y CB 1.692 40.226 38.460 0.124 0.000 1.220 204 Y HN 0.519 nan 8.280 nan 0.000 0.455 210 D N 1.061 121.437 120.400 -0.039 0.000 2.117 210 D HA -0.038 4.602 4.640 -0.000 0.000 0.198 210 D C 0.614 176.928 176.300 0.024 0.000 0.982 210 D CA 1.393 55.408 54.000 0.025 0.000 0.828 210 D CB 0.259 41.104 40.800 0.075 0.000 0.967 210 D HN 0.482 nan 8.370 nan 0.000 0.464 216 V N 1.596 121.589 119.914 0.133 0.000 2.417 216 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 216 V C -0.540 175.827 176.094 0.455 0.000 1.024 216 V CA -0.788 61.656 62.300 0.240 0.000 0.861 216 V CB 1.888 33.783 31.823 0.119 0.000 0.985 216 V HN 0.330 nan 8.190 nan 0.000 0.436 217 L N 5.555 127.039 121.223 0.434 0.000 2.287 217 L HA 0.533 4.873 4.340 -0.000 0.000 0.287 217 L C -0.851 176.279 176.870 0.434 0.000 1.022 217 L CA -0.376 54.745 54.840 0.468 0.000 0.814 217 L CB 1.158 43.409 42.059 0.320 0.000 1.217 217 L HN 0.649 nan 8.230 nan 0.000 0.420 218 Y N 3.922 124.425 120.300 0.338 0.000 2.393 218 Y HA 0.433 4.983 4.550 -0.000 0.000 0.338 218 Y C 1.129 177.146 175.900 0.195 0.000 1.029 218 Y CA -0.189 58.057 58.100 0.243 0.000 1.239 218 Y CB 1.701 40.304 38.460 0.238 0.000 1.170 218 Y HN 0.747 nan 8.280 nan 0.000 0.515 219 G N 4.569 113.168 108.800 -0.334 0.000 2.712 219 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.212 219 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.212 219 G C 0.455 174.951 174.900 -0.674 0.000 1.142 219 G CA 0.393 45.315 45.100 -0.298 0.000 0.789 219 G HN 1.003 nan 8.290 nan 0.000 0.535 220 N N -2.058 115.801 118.700 -1.401 0.000 4.307 220 N HA -0.274 4.466 4.740 -0.000 0.000 0.264 220 N C 0.917 176.070 175.510 -0.596 0.000 0.892 220 N CA 0.710 53.178 53.050 -0.969 0.000 0.997 220 N CB -1.111 36.972 38.487 -0.674 0.000 0.808 220 N HN 0.056 nan 8.380 nan 0.000 0.600 221 C N 0.089 119.099 119.300 -0.483 0.000 2.466 221 C HA 0.059 4.519 4.460 -0.000 0.000 0.283 221 C C 2.441 177.148 174.990 -0.472 0.000 1.472 221 C CA 0.327 59.044 59.018 -0.502 0.000 1.765 221 C CB -1.809 25.398 27.740 -0.888 0.000 1.724 221 C HN 0.360 nan 8.230 nan 0.000 0.560 222 I N -0.185 120.126 120.570 -0.431 0.000 2.333 222 I HA -0.008 4.162 4.170 -0.000 0.000 0.246 222 I C 0.663 176.597 176.117 -0.304 0.000 1.106 222 I CA 1.227 62.331 61.300 -0.327 0.000 1.411 222 I CB -0.116 37.612 38.000 -0.454 0.000 1.082 222 I HN 0.173 nan 8.210 nan 0.000 0.420 223 L N 1.995 123.063 121.223 -0.258 0.000 2.341 223 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 223 L C -0.551 176.228 176.870 -0.151 0.000 1.005 223 L CA -0.511 54.221 54.840 -0.180 0.000 0.818 223 L CB 1.634 43.692 42.059 -0.003 0.000 1.259 223 L HN 0.155 nan 8.230 nan 0.000 0.418 224 K N 1.190 121.550 120.400 -0.068 0.000 2.755 224 K HA 0.323 4.643 4.320 -0.000 0.000 0.294 224 K C -0.534 176.157 176.600 0.153 0.000 1.060 224 K CA -0.868 55.438 56.287 0.032 0.000 0.845 224 K CB 1.518 34.069 32.500 0.084 0.000 1.539 224 K HN 0.370 nan 8.250 nan 0.000 0.379 225 E N 0.693 120.963 120.200 0.117 0.000 2.102 225 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 225 E C 0.015 176.802 176.600 0.311 0.000 0.971 225 E CA 0.746 57.207 56.400 0.101 0.000 0.821 225 E CB 0.306 30.027 29.700 0.034 0.000 0.777 225 E HN 0.254 nan 8.360 nan 0.000 0.460 232 G N 0.990 109.900 108.800 0.183 0.000 2.598 232 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.244 232 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.244 232 G C -0.184 174.831 174.900 0.191 0.000 1.302 232 G CA 0.162 45.357 45.100 0.158 0.000 0.903 232 G HN 0.547 nan 8.290 nan 0.000 0.575 233 N N 0.567 119.413 118.700 0.243 0.000 2.444 233 N HA 0.414 5.154 4.740 -0.000 0.000 0.271 233 N C 1.022 176.720 175.510 0.312 0.000 1.069 233 N CA -0.252 52.974 53.050 0.293 0.000 0.965 233 N CB 0.754 39.471 38.487 0.385 0.000 1.092 233 N HN 0.479 nan 8.380 nan 0.000 0.476 234 L N 2.244 123.589 121.223 0.203 0.000 2.808 234 L HA 0.138 4.478 4.340 -0.000 0.000 0.246 234 L C 1.759 178.647 176.870 0.029 0.000 1.153 234 L CA -0.055 54.876 54.840 0.151 0.000 0.956 234 L CB 0.244 42.376 42.059 0.122 0.000 1.270 234 L HN 0.441 nan 8.230 nan 0.000 0.528 235 S N 0.492 116.156 115.700 -0.059 0.000 2.419 235 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 235 S C 1.243 175.459 174.600 -0.639 0.000 1.019 235 S CA 1.587 59.551 58.200 -0.393 0.000 0.982 235 S CB -0.176 62.615 63.200 -0.683 0.000 0.789 235 S HN 0.402 nan 8.310 nan 0.000 0.490 236 F N 0.772 120.631 119.950 -0.151 0.000 2.661 236 F HA 0.506 5.033 4.527 -0.000 0.000 0.306 236 F C 0.944 176.680 175.800 -0.107 0.000 1.094 236 F CA -0.605 57.317 58.000 -0.130 0.000 1.254 236 F CB -0.059 38.866 39.000 -0.125 0.000 1.040 236 F HN 0.033 nan 8.300 nan 0.000 0.562 237 A N 0.065 122.917 122.820 0.054 0.000 2.322 237 A HA 0.342 4.662 4.320 -0.000 0.000 0.269 237 A C -0.362 177.282 177.584 0.100 0.000 1.094 237 A CA -0.313 51.784 52.037 0.100 0.000 0.807 237 A CB 0.241 19.384 19.000 0.239 0.000 1.047 237 A HN 0.084 nan 8.150 nan 0.000 0.487 238 D N 2.342 122.807 120.400 0.108 0.000 2.467 238 D HA 0.306 4.946 4.640 -0.000 0.000 0.220 238 D C 0.874 177.277 176.300 0.172 0.000 1.103 238 D CA -0.292 53.768 54.000 0.100 0.000 0.886 238 D CB 0.960 41.796 40.800 0.060 0.000 1.025 238 D HN 0.071 nan 8.370 nan 0.000 0.514 239 V N 4.413 124.419 119.914 0.155 0.000 2.427 239 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 239 V C 2.388 178.569 176.094 0.145 0.000 1.051 239 V CA 1.416 63.819 62.300 0.171 0.000 1.048 239 V CB -0.225 31.651 31.823 0.089 0.000 0.666 239 V HN 0.490 nan 8.190 nan 0.000 0.456 240 K N 0.174 120.634 120.400 0.100 0.000 2.103 240 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 240 K C 2.222 178.881 176.600 0.098 0.000 1.052 240 K CA 1.297 57.632 56.287 0.080 0.000 0.945 240 K CB -0.272 32.259 32.500 0.052 0.000 0.722 240 K HN 0.464 nan 8.250 nan 0.000 0.443 241 A N 0.340 123.223 122.820 0.105 0.000 2.016 241 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 241 A C 1.821 179.485 177.584 0.133 0.000 1.162 241 A CA 0.728 52.819 52.037 0.089 0.000 0.662 241 A CB -0.516 18.516 19.000 0.054 0.000 0.812 241 A HN 0.265 nan 8.150 nan 0.000 0.450 242 Y N 1.517 121.851 120.300 0.057 0.000 2.069 242 Y HA -0.188 4.362 4.550 -0.000 0.000 0.278 242 Y C -0.375 175.578 175.900 0.087 0.000 1.175 242 Y CA 2.555 60.706 58.100 0.085 0.000 1.134 242 Y CB -0.971 37.565 38.460 0.128 0.000 0.965 242 Y HN 0.314 nan 8.280 nan 0.000 0.498 243 P HA -0.150 nan 4.420 nan 0.000 0.221 243 P C 0.990 178.367 177.300 0.129 0.000 1.150 243 P CA 1.773 64.990 63.100 0.194 0.000 0.800 243 P CB -0.118 31.646 31.700 0.108 0.000 0.787 244 Q N -0.538 119.324 119.800 0.103 0.000 2.124 244 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 244 Q C 2.222 178.251 176.000 0.048 0.000 0.977 244 Q CA 1.914 57.754 55.803 0.061 0.000 0.850 244 Q CB -0.932 27.834 28.738 0.047 0.000 0.901 244 Q HN 0.230 nan 8.270 nan 0.000 0.429 245 T N 1.359 115.945 114.554 0.054 0.000 2.746 245 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 245 T C 1.816 176.563 174.700 0.079 0.000 1.039 245 T CA 0.853 62.971 62.100 0.030 0.000 1.142 245 T CB -0.171 68.677 68.868 -0.033 0.000 0.866 245 T HN 0.184 nan 8.240 nan 0.000 0.444 246 L N 0.803 122.106 121.223 0.134 0.000 2.083 246 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 246 L C 2.823 179.718 176.870 0.041 0.000 1.083 246 L CA 1.158 56.069 54.840 0.119 0.000 0.752 246 L CB -0.548 41.627 42.059 0.194 0.000 0.899 246 L HN 0.216 nan 8.230 nan 0.000 0.433 247 E N 0.213 120.438 120.200 0.042 0.000 2.107 247 E HA -0.134 4.215 4.350 -0.000 0.000 0.191 247 E C 2.283 178.876 176.600 -0.013 0.000 0.982 247 E CA 0.722 57.129 56.400 0.012 0.000 0.809 247 E CB -0.075 29.636 29.700 0.019 0.000 0.756 247 E HN 0.453 nan 8.360 nan 0.000 0.459 248 R N 0.487 120.982 120.500 -0.008 0.000 2.105 248 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 248 R C 2.485 178.752 176.300 -0.055 0.000 1.135 248 R CA 0.965 57.050 56.100 -0.025 0.000 0.967 248 R CB -0.407 29.884 30.300 -0.015 0.000 0.861 248 R HN 0.089 nan 8.270 nan 0.000 0.442 249 L N 1.573 122.755 121.223 -0.067 0.000 1.994 249 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 249 L C 1.778 178.551 176.870 -0.161 0.000 1.071 249 L CA 1.891 56.638 54.840 -0.154 0.000 0.745 249 L CB -0.265 41.602 42.059 -0.320 0.000 0.892 249 L HN -0.051 nan 8.230 nan 0.000 0.431 250 K N -0.383 119.950 120.400 -0.111 0.000 2.147 250 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 250 K C 1.989 178.534 176.600 -0.092 0.000 1.049 250 K CA 1.179 57.411 56.287 -0.092 0.000 0.936 250 K CB -0.360 32.111 32.500 -0.049 0.000 0.722 250 K HN 0.517 nan 8.250 nan 0.000 0.446 251 A N 1.009 123.780 122.820 -0.082 0.000 2.121 251 A HA -0.099 4.220 4.320 -0.000 0.000 0.218 251 A C 1.926 179.446 177.584 -0.107 0.000 1.154 251 A CA 1.069 53.059 52.037 -0.077 0.000 0.679 251 A CB -0.447 18.518 19.000 -0.057 0.000 0.795 251 A HN 0.213 nan 8.150 nan 0.000 0.458 252 M N -1.207 118.301 119.600 -0.154 0.000 2.476 252 M HA -0.015 4.464 4.480 -0.000 0.000 0.262 252 M C 0.227 176.410 176.300 -0.195 0.000 1.079 252 M CA 0.931 56.106 55.300 -0.208 0.000 1.104 252 M CB -0.202 32.199 32.600 -0.331 0.000 1.409 252 M HN 0.275 nan 8.290 nan 0.000 0.467 253 K N 1.328 121.631 120.400 -0.161 0.000 3.077 253 K HA -0.151 4.168 4.320 -0.000 0.000 0.264 253 K C -0.891 175.617 176.600 -0.154 0.000 1.008 253 K CA 0.143 56.354 56.287 -0.127 0.000 0.740 253 K CB -2.200 30.246 32.500 -0.089 0.000 1.273 253 K HN 0.405 nan 8.250 nan 0.000 0.477 254 L N 1.214 122.291 121.223 -0.242 0.000 2.455 254 L HA 0.127 4.467 4.340 -0.000 0.000 0.272 254 L C -1.627 175.163 176.870 -0.133 0.000 1.174 254 L CA -1.857 52.788 54.840 -0.325 0.000 0.869 254 L CB -0.043 41.591 42.059 -0.709 0.000 1.130 254 L HN -0.106 nan 8.230 nan 0.000 0.474 255 P HA 0.181 nan 4.420 nan 0.000 0.264 255 P C -0.727 176.691 177.300 0.198 0.000 1.229 255 P CA 0.471 63.630 63.100 0.099 0.000 0.780 255 P CB 0.225 32.006 31.700 0.135 0.000 0.808 256 I N 3.880 124.530 120.570 0.133 0.000 2.439 256 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 256 I C 1.057 177.246 176.117 0.120 0.000 1.021 256 I CA -0.511 60.894 61.300 0.175 0.000 1.091 256 I CB 2.285 40.362 38.000 0.129 0.000 1.242 256 I HN 0.202 nan 8.210 nan 0.000 0.439 257 K N 2.346 122.819 120.400 0.122 0.000 2.276 257 K HA 0.205 4.525 4.320 -0.000 0.000 0.198 257 K C 0.012 176.663 176.600 0.085 0.000 1.052 257 K CA 0.767 57.105 56.287 0.084 0.000 0.984 257 K CB 0.523 33.062 32.500 0.065 0.000 0.836 257 K HN 0.507 nan 8.250 nan 0.000 0.490 258 T N 0.911 115.531 114.554 0.110 0.000 2.921 258 T HA 0.361 4.711 4.350 -0.000 0.000 0.297 258 T C -1.172 173.620 174.700 0.153 0.000 1.013 258 T CA -0.633 61.532 62.100 0.108 0.000 0.990 258 T CB 2.480 71.393 68.868 0.075 0.000 1.023 258 T HN -0.285 nan 8.240 nan 0.000 0.447 259 V N 4.342 124.352 119.914 0.160 0.000 2.495 259 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 259 V C -0.492 175.718 176.094 0.194 0.000 1.031 259 V CA -0.968 61.440 62.300 0.180 0.000 0.871 259 V CB 1.685 33.597 31.823 0.149 0.000 0.988 259 V HN 0.725 nan 8.190 nan 0.000 0.432 260 I N 4.210 124.907 120.570 0.211 0.000 2.307 260 I HA 0.371 4.540 4.170 -0.000 0.000 0.289 260 I C 1.012 177.219 176.117 0.151 0.000 1.021 260 I CA 0.070 61.502 61.300 0.220 0.000 1.224 260 I CB 0.964 39.145 38.000 0.300 0.000 1.376 260 I HN 0.723 nan 8.210 nan 0.000 0.470 261 G N 3.974 112.862 108.800 0.146 0.000 2.442 261 G HA2 0.334 4.294 3.960 -0.000 0.000 0.249 261 G HA3 0.334 4.294 3.960 -0.000 0.000 0.249 261 G C 0.955 175.845 174.900 -0.018 0.000 1.263 261 G CA -0.250 44.873 45.100 0.038 0.000 0.846 261 G HN 0.818 nan 8.290 nan 0.000 0.555 262 G N 0.211 108.901 108.800 -0.183 0.000 2.650 262 G HA2 0.173 4.132 3.960 -0.000 0.000 0.214 262 G HA3 0.173 4.132 3.960 -0.000 0.000 0.214 262 G C 0.596 175.150 174.900 -0.578 0.000 1.136 262 G CA 0.274 45.175 45.100 -0.331 0.000 0.789 262 G HN 0.624 nan 8.290 nan 0.000 0.536 263 H N -0.890 118.191 119.070 0.018 0.000 2.960 263 H HA 0.270 4.826 4.556 -0.000 0.000 0.338 263 H C -0.178 175.208 175.328 0.098 0.000 1.261 263 H CA -0.345 55.745 56.048 0.071 0.000 1.136 263 H CB 1.606 31.406 29.762 0.064 0.000 1.875 263 H HN 0.058 nan 8.280 nan 0.000 0.550 264 D N -0.402 120.154 120.400 0.261 0.000 3.605 264 D HA -0.174 4.466 4.640 -0.000 0.000 0.258 264 D C -0.399 176.008 176.300 0.178 0.000 1.916 264 D CA 0.641 54.758 54.000 0.196 0.000 1.155 264 D CB -0.877 40.032 40.800 0.182 0.000 0.854 264 D HN 0.411 nan 8.370 nan 0.000 1.047 265 S N 2.361 118.171 115.700 0.184 0.000 2.488 265 S HA 0.210 4.680 4.470 -0.000 0.000 0.278 265 S C -1.118 173.592 174.600 0.183 0.000 1.259 265 S CA -0.845 57.441 58.200 0.143 0.000 1.061 265 S CB 1.367 64.615 63.200 0.080 0.000 0.910 265 S HN 0.287 nan 8.310 nan 0.000 0.491 266 P HA -0.032 nan 4.420 nan 0.000 0.216 266 P C 0.323 177.703 177.300 0.133 0.000 1.153 266 P CA 0.793 63.980 63.100 0.145 0.000 0.844 266 P CB 0.147 31.908 31.700 0.102 0.000 0.787 290 G N 0.197 109.096 108.800 0.165 0.000 2.537 290 G HA2 0.284 4.244 3.960 -0.000 0.000 0.297 290 G HA3 0.284 4.244 3.960 -0.000 0.000 0.297 290 G C -1.543 173.428 174.900 0.118 0.000 1.310 290 G CA -1.118 44.050 45.100 0.115 0.000 1.027 290 G HN 0.283 nan 8.290 nan 0.000 0.505 291 P HA -0.092 nan 4.420 nan 0.000 0.221 291 P C 1.336 178.679 177.300 0.072 0.000 1.145 291 P CA 1.045 64.190 63.100 0.075 0.000 0.795 291 P CB 0.148 31.881 31.700 0.056 0.000 0.775 292 E N 0.063 120.310 120.200 0.078 0.000 2.409 292 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 292 E C 1.910 178.569 176.600 0.098 0.000 1.024 292 E CA 0.426 56.876 56.400 0.082 0.000 0.861 292 E CB -1.269 28.479 29.700 0.080 0.000 0.788 292 E HN 0.224 nan 8.360 nan 0.000 0.521 293 L N 1.165 122.433 121.223 0.076 0.000 2.127 293 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 293 L C 2.243 179.192 176.870 0.131 0.000 1.089 293 L CA 1.274 56.135 54.840 0.036 0.000 0.757 293 L CB -0.341 41.678 42.059 -0.067 0.000 0.899 293 L HN 0.038 nan 8.230 nan 0.000 0.434 294 I N -0.688 119.949 120.570 0.111 0.000 2.142 294 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 294 I C 2.078 178.280 176.117 0.142 0.000 1.078 294 I CA 1.648 63.023 61.300 0.125 0.000 1.343 294 I CB -0.631 37.408 38.000 0.064 0.000 1.046 294 I HN 0.292 nan 8.210 nan 0.000 0.405 295 D N -0.404 120.061 120.400 0.109 0.000 2.117 295 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 295 D C 1.942 178.292 176.300 0.084 0.000 0.987 295 D CA 1.661 55.711 54.000 0.083 0.000 0.829 295 D CB -0.387 40.452 40.800 0.064 0.000 0.961 295 D HN 0.491 nan 8.370 nan 0.000 0.460 296 H N -0.056 119.032 119.070 0.032 0.000 2.265 296 H HA -0.236 4.320 4.556 -0.000 0.000 0.295 296 H C 2.079 177.407 175.328 0.001 0.000 1.084 296 H CA 1.960 58.015 56.048 0.011 0.000 1.261 296 H CB -0.443 29.321 29.762 0.004 0.000 1.360 296 H HN 0.122 nan 8.280 nan 0.000 0.487 297 Y N 0.898 121.225 120.300 0.045 0.000 2.242 297 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 297 Y C 2.730 178.561 175.900 -0.115 0.000 1.137 297 Y CA 1.798 59.872 58.100 -0.043 0.000 1.181 297 Y CB -0.140 38.352 38.460 0.053 0.000 0.989 297 Y HN 0.440 nan 8.280 nan 0.000 0.527 298 E N -0.170 120.076 120.200 0.076 0.000 2.058 298 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 298 E C 2.261 178.792 176.600 -0.116 0.000 0.997 298 E CA 1.240 57.652 56.400 0.020 0.000 0.801 298 E CB -0.279 29.461 29.700 0.067 0.000 0.746 298 E HN 0.541 nan 8.360 nan 0.000 0.450 299 A N 0.989 123.720 122.820 -0.147 0.000 1.902 299 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 299 A C 2.221 179.648 177.584 -0.262 0.000 1.181 299 A CA 1.063 52.996 52.037 -0.173 0.000 0.623 299 A CB -0.640 18.267 19.000 -0.156 0.000 0.818 299 A HN 0.303 nan 8.150 nan 0.000 0.443 300 L N -1.177 119.797 121.223 -0.415 0.000 2.012 300 L HA -0.188 4.151 4.340 -0.000 0.000 0.210 300 L C 2.511 179.104 176.870 -0.462 0.000 1.073 300 L CA 1.540 56.088 54.840 -0.488 0.000 0.748 300 L CB -0.455 41.179 42.059 -0.709 0.000 0.891 300 L HN 0.445 nan 8.230 nan 0.000 0.431 301 I N -0.193 120.032 120.570 -0.573 0.000 2.546 301 I HA -0.205 3.965 4.170 -0.000 0.000 0.255 301 I C 2.254 178.237 176.117 -0.223 0.000 1.163 301 I CA 1.454 62.486 61.300 -0.447 0.000 1.457 301 I CB -0.258 37.408 38.000 -0.556 0.000 1.092 301 I HN 0.063 nan 8.210 nan 0.000 0.434 302 K N 0.093 120.386 120.400 -0.178 0.000 2.288 302 K HA 0.083 4.403 4.320 -0.000 0.000 0.201 302 K C 1.849 178.392 176.600 -0.095 0.000 1.048 302 K CA 0.977 57.205 56.287 -0.099 0.000 0.956 302 K CB -0.109 32.349 32.500 -0.071 0.000 0.746 302 K HN 0.378 nan 8.250 nan 0.000 0.461 303 A N 0.949 123.692 122.820 -0.128 0.000 2.238 303 A HA 0.298 4.618 4.320 -0.000 0.000 0.210 303 A C 0.900 178.427 177.584 -0.096 0.000 1.179 303 A CA 0.069 52.044 52.037 -0.104 0.000 0.827 303 A CB 0.004 18.935 19.000 -0.115 0.000 0.856 303 A HN 0.243 nan 8.150 nan 0.000 0.488 304 A N -0.047 122.705 122.820 -0.112 0.000 2.366 304 A HA 0.649 4.969 4.320 -0.000 0.000 0.249 304 A C -0.830 176.724 177.584 -0.051 0.000 1.084 304 A CA 0.161 52.145 52.037 -0.089 0.000 0.794 304 A CB -0.383 18.554 19.000 -0.106 0.000 1.034 304 A HN 1.042 nan 8.150 nan 0.000 0.491 305 P HA 0.000 nan 4.420 nan 0.000 0.216 305 P CA 0.000 nan 63.100 nan 0.000 0.800 305 P CB 0.000 nan 31.700 nan 0.000 0.726