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 2qm4_1_A DATA FIRST_RESID -1 DATA SEQUENCE SGXEELEQGL LXQPWAWLQL AENSLLAKVF ITKQGYALLV SDLQQVWHEQ DATA SEQUENCE VDTSVVSQRA KELNKRLTAP PAAFLCHLDN LLRPLLKDAA HPSEATFSCD DATA SEQUENCE CVADALILRV RSELSGLPFY WNFHCXLASP SLVSQHLIRP LXGXSLALQC DATA SEQUENCE QVRELATLLH XKDLEIQDYQ ESGATLIRDR LKTEPFEENS FLEQFXIEKL DATA SEQUENCE PEACSIGDGK PFVXNLQDLY XAVTTQEVQV GQ 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.628 174.600 0.047 0.000 1.055 -1 S CA 0.000 58.221 58.200 0.035 0.000 1.107 -1 S CB 0.000 63.221 63.200 0.034 0.000 0.593 3 E N 1.492 121.734 120.200 0.071 0.000 2.150 3 E HA -0.060 4.291 4.350 0.002 0.000 0.193 3 E C 1.945 178.627 176.600 0.136 0.000 0.985 3 E CA 0.845 57.295 56.400 0.085 0.000 0.814 3 E CB 0.151 29.921 29.700 0.116 0.000 0.752 3 E HN 0.194 nan 8.360 nan 0.000 0.466 4 L N 0.977 122.325 121.223 0.208 0.000 2.056 4 L HA -0.170 4.171 4.340 0.002 0.000 0.207 4 L C 2.350 179.319 176.870 0.165 0.000 1.078 4 L CA 0.879 55.923 54.840 0.339 0.000 0.749 4 L CB -0.196 42.050 42.059 0.311 0.000 0.901 4 L HN 0.063 nan 8.230 nan 0.000 0.433 5 E N -0.293 119.972 120.200 0.109 0.000 2.107 5 E HA -0.166 4.186 4.350 0.002 0.000 0.191 5 E C 2.223 178.814 176.600 -0.014 0.000 0.982 5 E CA 0.692 57.145 56.400 0.088 0.000 0.809 5 E CB -0.109 29.647 29.700 0.094 0.000 0.756 5 E HN 0.462 nan 8.360 nan 0.000 0.459 6 Q N 0.010 119.763 119.800 -0.079 0.000 2.002 6 Q HA -0.110 4.231 4.340 0.002 0.000 0.204 6 Q C 2.281 178.084 176.000 -0.329 0.000 0.988 6 Q CA 1.688 57.398 55.803 -0.156 0.000 0.843 6 Q CB -0.715 27.954 28.738 -0.115 0.000 0.908 6 Q HN 0.356 nan 8.270 nan 0.000 0.420 7 G N 1.169 109.572 108.800 -0.662 0.000 2.442 7 G HA2 -0.263 3.699 3.960 0.002 0.000 0.219 7 G HA3 -0.263 3.699 3.960 0.002 0.000 0.219 7 G C 1.484 175.807 174.900 -0.961 0.000 1.141 7 G CA 0.917 45.134 45.100 -1.471 0.000 0.763 7 G HN 0.306 nan 8.290 nan 0.000 0.554 8 L N -0.190 120.745 121.223 -0.479 0.000 2.083 8 L HA 0.204 4.546 4.340 0.002 0.000 0.209 8 L C 1.551 178.459 176.870 0.062 0.000 1.083 8 L CA 0.568 55.376 54.840 -0.053 0.000 0.752 8 L CB -0.582 41.545 42.059 0.114 0.000 0.899 8 L HN 0.212 nan 8.230 nan 0.000 0.433 12 P HA 0.342 nan 4.420 nan 0.000 0.278 12 P C -0.713 176.536 177.300 -0.086 0.000 1.266 12 P CA -0.356 62.792 63.100 0.081 0.000 0.807 12 P CB 0.710 32.454 31.700 0.074 0.000 1.094 13 W N 0.075 121.270 121.300 -0.175 0.000 2.315 13 W HA 0.542 5.203 4.660 0.002 0.000 0.316 13 W C 0.376 176.852 176.519 -0.071 0.000 1.211 13 W CA -0.029 57.248 57.345 -0.114 0.000 1.201 13 W CB 0.830 30.228 29.460 -0.102 0.000 1.184 13 W HN 0.364 nan 8.180 nan 0.000 0.544 14 A N 3.101 126.067 122.820 0.242 0.000 2.311 14 A HA 0.652 4.973 4.320 0.002 0.000 0.334 14 A C -1.918 175.813 177.584 0.244 0.000 1.139 14 A CA -0.681 51.460 52.037 0.174 0.000 0.830 14 A CB 0.661 19.702 19.000 0.070 0.000 1.234 14 A HN 0.731 nan 8.150 nan 0.000 0.483 15 W N 1.247 122.560 121.300 0.022 0.000 2.438 15 W HA 0.592 5.253 4.660 0.001 0.000 0.324 15 W C -1.343 175.143 176.519 -0.056 0.000 1.119 15 W CA -0.467 56.880 57.345 0.003 0.000 1.221 15 W CB 1.461 30.922 29.460 0.001 0.000 1.253 15 W HN 0.457 nan 8.180 nan 0.000 0.555 16 L N 5.688 126.496 121.223 -0.692 0.000 2.406 16 L HA 0.288 4.629 4.340 0.002 0.000 0.270 16 L C -0.588 175.668 176.870 -1.024 0.000 0.982 16 L CA -0.762 53.661 54.840 -0.694 0.000 0.843 16 L CB 1.339 43.066 42.059 -0.554 0.000 1.225 16 L HN 0.500 nan 8.230 nan 0.000 0.412 17 Q N 3.143 122.442 119.800 -0.835 0.000 2.297 17 Q HA 0.554 4.895 4.340 0.002 0.000 0.267 17 Q C -1.386 174.436 176.000 -0.296 0.000 1.006 17 Q CA 0.521 55.974 55.803 -0.584 0.000 0.896 17 Q CB 0.765 29.424 28.738 -0.130 0.000 1.186 17 Q HN 0.647 nan 8.270 nan 0.000 0.392 18 L N 2.512 123.605 121.223 -0.216 0.000 2.260 18 L HA 0.672 5.014 4.340 0.002 0.000 0.265 18 L C 1.037 177.905 176.870 -0.004 0.000 1.015 18 L CA -0.039 54.765 54.840 -0.060 0.000 0.826 18 L CB 0.777 42.788 42.059 -0.080 0.000 1.373 18 L HN 0.773 nan 8.230 nan 0.000 0.450 19 A N 0.119 122.958 122.820 0.031 0.000 1.859 19 A HA -0.178 4.144 4.320 0.002 0.000 0.217 19 A C 1.996 179.591 177.584 0.017 0.000 1.198 19 A CA 2.578 54.634 52.037 0.031 0.000 0.629 19 A CB -1.086 17.931 19.000 0.029 0.000 0.830 19 A HN 0.840 nan 8.150 nan 0.000 0.446 20 E N -0.786 119.416 120.200 0.003 0.000 2.094 20 E HA 0.169 4.521 4.350 0.002 0.000 0.193 20 E C 1.419 178.020 176.600 0.002 0.000 0.950 20 E CA 0.949 57.351 56.400 0.004 0.000 0.842 20 E CB -0.424 29.274 29.700 -0.003 0.000 0.816 20 E HN 0.684 nan 8.360 nan 0.000 0.465 21 N N -0.763 117.923 118.700 -0.022 0.000 3.084 21 N HA 0.460 5.201 4.740 0.002 0.000 0.336 21 N C -0.585 174.866 175.510 -0.099 0.000 1.391 21 N CA 0.500 53.534 53.050 -0.027 0.000 0.712 21 N CB 1.759 40.233 38.487 -0.022 0.000 1.248 21 N HN 0.438 nan 8.380 nan 0.000 0.545 22 S N -1.004 114.609 115.700 -0.144 0.000 2.607 22 S HA 0.738 5.209 4.470 0.002 0.000 0.273 22 S C -1.384 173.041 174.600 -0.293 0.000 1.148 22 S CA -0.864 57.111 58.200 -0.374 0.000 0.833 22 S CB 1.138 63.970 63.200 -0.612 0.000 1.130 22 S HN 0.367 nan 8.310 nan 0.000 0.470 23 L N 0.703 121.681 121.223 -0.407 0.000 2.393 23 L HA 0.568 4.910 4.340 0.002 0.000 0.260 23 L C -1.424 175.320 176.870 -0.210 0.000 1.002 23 L CA -1.097 53.617 54.840 -0.211 0.000 0.818 23 L CB 1.751 43.730 42.059 -0.135 0.000 1.369 23 L HN 0.507 nan 8.230 nan 0.000 0.412 24 L N 1.924 123.137 121.223 -0.018 0.000 2.326 24 L HA 0.742 5.084 4.340 0.002 0.000 0.278 24 L C 0.067 177.142 176.870 0.342 0.000 1.092 24 L CA 0.179 55.105 54.840 0.144 0.000 0.810 24 L CB 1.186 43.237 42.059 -0.012 0.000 1.153 24 L HN 0.714 nan 8.230 nan 0.000 0.439 25 A N 4.207 127.273 122.820 0.410 0.000 2.488 25 A HA 0.782 5.103 4.320 0.002 0.000 0.298 25 A C -1.069 176.545 177.584 0.051 0.000 1.044 25 A CA -0.756 51.407 52.037 0.210 0.000 0.693 25 A CB 1.507 20.482 19.000 -0.042 0.000 1.272 25 A HN 0.642 nan 8.150 nan 0.000 0.402 26 K N 0.735 121.000 120.400 -0.225 0.000 2.464 26 K HA 0.842 5.164 4.320 0.002 0.000 0.253 26 K C -1.869 174.615 176.600 -0.193 0.000 0.933 26 K CA -0.750 55.342 56.287 -0.324 0.000 0.801 26 K CB 2.437 34.515 32.500 -0.703 0.000 1.271 26 K HN 0.782 nan 8.250 nan 0.000 0.430 27 V N 3.636 123.500 119.914 -0.084 0.000 2.971 27 V HA 0.691 4.812 4.120 0.002 0.000 0.309 27 V C -2.125 174.061 176.094 0.154 0.000 1.130 27 V CA -0.779 61.522 62.300 0.002 0.000 0.964 27 V CB 2.049 33.814 31.823 -0.096 0.000 1.029 27 V HN 0.807 nan 8.190 nan 0.000 0.427 28 F N 6.441 126.414 119.950 0.038 0.000 2.562 28 F HA 0.744 5.272 4.527 0.002 0.000 0.319 28 F C -0.878 174.989 175.800 0.112 0.000 1.154 28 F CA -0.691 57.344 58.000 0.058 0.000 0.931 28 F CB 1.405 40.443 39.000 0.063 0.000 1.198 28 F HN 0.388 nan 8.300 nan 0.000 0.444 29 I N 5.756 126.078 120.570 -0.414 0.000 2.436 29 I HA 0.507 4.678 4.170 0.002 0.000 0.289 29 I C -0.213 175.665 176.117 -0.399 0.000 1.010 29 I CA -0.547 60.615 61.300 -0.230 0.000 1.098 29 I CB 2.112 40.058 38.000 -0.090 0.000 1.266 29 I HN 0.684 nan 8.210 nan 0.000 0.434 30 T N 1.226 115.648 114.554 -0.220 0.000 2.693 30 T HA 0.412 4.764 4.350 0.002 0.000 0.278 30 T C 0.649 175.308 174.700 -0.068 0.000 0.994 30 T CA -0.680 61.318 62.100 -0.171 0.000 1.033 30 T CB 1.788 70.580 68.868 -0.126 0.000 1.342 30 T HN 0.342 nan 8.240 nan 0.000 0.538 31 K N 0.275 120.647 120.400 -0.047 0.000 2.362 31 K HA 0.094 4.415 4.320 0.002 0.000 0.200 31 K C 2.213 178.811 176.600 -0.004 0.000 1.046 31 K CA 1.164 57.437 56.287 -0.024 0.000 0.952 31 K CB -0.115 32.372 32.500 -0.022 0.000 0.753 31 K HN 0.470 nan 8.250 nan 0.000 0.466 32 Q N -1.151 118.652 119.800 0.005 0.000 2.408 32 Q HA 0.222 4.564 4.340 0.002 0.000 0.205 32 Q C 0.692 176.700 176.000 0.014 0.000 0.919 32 Q CA 0.737 56.551 55.803 0.018 0.000 0.932 32 Q CB 1.168 29.927 28.738 0.035 0.000 1.058 32 Q HN 0.295 nan 8.270 nan 0.000 0.517 33 G N 0.717 109.525 108.800 0.014 0.000 2.339 33 G HA2 0.135 4.097 3.960 0.002 0.000 0.275 33 G HA3 0.135 4.097 3.960 0.002 0.000 0.275 33 G C -1.992 172.951 174.900 0.072 0.000 1.323 33 G CA -0.463 44.627 45.100 -0.018 0.000 0.927 33 G HN 0.147 nan 8.290 nan 0.000 0.486 34 Y N -1.780 118.578 120.300 0.096 0.000 2.609 34 Y HA 0.918 5.469 4.550 0.003 0.000 0.342 34 Y C -0.191 175.815 175.900 0.177 0.000 1.058 34 Y CA -1.545 56.631 58.100 0.127 0.000 1.055 34 Y CB 1.514 40.056 38.460 0.137 0.000 1.292 34 Y HN 1.625 nan 8.280 nan 0.000 0.476 35 A N 2.346 125.459 122.820 0.490 0.000 2.356 35 A HA 0.742 5.064 4.320 0.002 0.000 0.310 35 A C -2.216 175.581 177.584 0.355 0.000 1.075 35 A CA -0.647 51.633 52.037 0.405 0.000 0.746 35 A CB 1.354 20.564 19.000 0.351 0.000 1.221 35 A HN 0.909 nan 8.150 nan 0.000 0.443 36 L N 2.375 123.772 121.223 0.289 0.000 2.386 36 L HA 0.851 5.192 4.340 0.002 0.000 0.271 36 L C -1.660 175.283 176.870 0.122 0.000 0.993 36 L CA -0.645 54.264 54.840 0.115 0.000 0.819 36 L CB 1.801 43.871 42.059 0.019 0.000 1.294 36 L HN 0.636 nan 8.230 nan 0.000 0.414 37 L N 5.776 127.001 121.223 0.004 0.000 2.381 37 L HA 0.794 5.135 4.340 0.002 0.000 0.274 37 L C -0.932 176.023 176.870 0.143 0.000 0.988 37 L CA -0.437 54.434 54.840 0.053 0.000 0.824 37 L CB 2.050 44.011 42.059 -0.163 0.000 1.263 37 L HN 0.529 nan 8.230 nan 0.000 0.410 38 V N 1.062 121.159 119.914 0.305 0.000 2.864 38 V HA 0.975 5.096 4.120 0.002 0.000 0.314 38 V C -0.557 175.824 176.094 0.479 0.000 1.073 38 V CA -0.462 62.065 62.300 0.378 0.000 0.956 38 V CB 1.810 33.749 31.823 0.194 0.000 1.023 38 V HN 0.785 nan 8.190 nan 0.000 0.435 39 S N 0.909 116.828 115.700 0.365 0.000 2.541 39 S HA 0.553 5.024 4.470 0.002 0.000 0.271 39 S C -0.663 174.036 174.600 0.165 0.000 1.133 39 S CA 0.070 58.407 58.200 0.227 0.000 0.876 39 S CB 2.045 65.218 63.200 -0.045 0.000 1.105 39 S HN 1.180 nan 8.310 nan 0.000 0.470 40 D N 3.134 123.663 120.400 0.216 0.000 2.424 40 D HA 0.221 4.862 4.640 0.002 0.000 0.220 40 D C 1.132 177.450 176.300 0.029 0.000 1.150 40 D CA -0.172 53.903 54.000 0.126 0.000 0.831 40 D CB -0.625 40.300 40.800 0.209 0.000 0.981 40 D HN 0.609 nan 8.370 nan 0.000 0.500 41 L N -1.488 119.704 121.223 -0.051 0.000 4.884 41 L HA -0.352 3.990 4.340 0.002 0.000 0.430 41 L C 1.373 178.193 176.870 -0.084 0.000 1.087 41 L CA 1.251 56.027 54.840 -0.107 0.000 1.033 41 L CB -1.634 40.365 42.059 -0.100 0.000 2.030 41 L HN 0.190 nan 8.230 nan 0.000 0.762 42 Q N -1.058 118.707 119.800 -0.059 0.000 2.580 42 Q HA 0.231 4.573 4.340 0.002 0.000 0.239 42 Q C 0.476 176.389 176.000 -0.144 0.000 0.873 42 Q CA 0.352 56.113 55.803 -0.070 0.000 0.951 42 Q CB 0.716 29.443 28.738 -0.018 0.000 1.172 42 Q HN 0.519 nan 8.270 nan 0.000 0.616 43 Q N 0.425 120.087 119.800 -0.230 0.000 2.433 43 Q HA 0.587 4.928 4.340 0.002 0.000 0.279 43 Q C -1.329 174.324 176.000 -0.580 0.000 1.105 43 Q CA -0.671 54.815 55.803 -0.529 0.000 0.815 43 Q CB 3.248 31.437 28.738 -0.914 0.000 1.403 43 Q HN -0.074 nan 8.270 nan 0.000 0.435 44 V N 0.620 120.170 119.914 -0.607 0.000 2.540 44 V HA 0.512 4.633 4.120 0.002 0.000 0.302 44 V C -0.892 174.980 176.094 -0.371 0.000 1.035 44 V CA -0.826 61.315 62.300 -0.265 0.000 0.873 44 V CB 1.540 33.335 31.823 -0.046 0.000 0.992 44 V HN 0.630 nan 8.190 nan 0.000 0.428 45 W N 2.468 123.838 121.300 0.117 0.000 2.799 45 W HA 0.587 5.248 4.660 0.003 0.000 0.349 45 W C -0.484 176.147 176.519 0.186 0.000 1.100 45 W CA -0.523 56.901 57.345 0.131 0.000 1.174 45 W CB 1.790 31.308 29.460 0.096 0.000 1.427 45 W HN 0.650 nan 8.180 nan 0.000 0.547 46 H N 0.981 120.239 119.070 0.313 0.000 2.806 46 H HA 0.322 4.879 4.556 0.002 0.000 0.367 46 H C -1.597 173.873 175.328 0.236 0.000 1.136 46 H CA -0.272 55.902 56.048 0.211 0.000 1.178 46 H CB 2.822 32.667 29.762 0.138 0.000 1.718 46 H HN 0.546 nan 8.280 nan 0.000 0.540 47 E N 3.540 123.503 120.200 -0.396 0.000 2.292 47 E HA 0.179 4.531 4.350 0.002 0.000 0.272 47 E C -1.634 174.744 176.600 -0.371 0.000 0.881 47 E CA -0.700 55.514 56.400 -0.310 0.000 0.754 47 E CB 2.569 32.388 29.700 0.199 0.000 1.201 47 E HN 0.661 nan 8.360 nan 0.000 0.425 48 Q N 3.663 123.303 119.800 -0.266 0.000 2.321 48 Q HA 0.527 4.869 4.340 0.002 0.000 0.270 48 Q C -1.638 174.290 176.000 -0.121 0.000 1.032 48 Q CA -0.781 54.979 55.803 -0.072 0.000 0.784 48 Q CB 1.987 30.782 28.738 0.096 0.000 1.264 48 Q HN 0.430 nan 8.270 nan 0.000 0.448 49 V N 0.869 120.613 119.914 -0.284 0.000 2.876 49 V HA 0.657 4.778 4.120 0.002 0.000 0.312 49 V C -0.870 175.110 176.094 -0.190 0.000 1.085 49 V CA -0.796 61.340 62.300 -0.274 0.000 0.945 49 V CB 1.867 33.446 31.823 -0.406 0.000 1.017 49 V HN 0.948 nan 8.190 nan 0.000 0.428 50 D N 1.825 122.174 120.400 -0.086 0.000 2.539 50 D HA 0.387 5.028 4.640 0.002 0.000 0.276 50 D C 1.271 177.561 176.300 -0.017 0.000 1.206 50 D CA 0.414 54.392 54.000 -0.037 0.000 1.081 50 D CB 0.801 41.597 40.800 -0.006 0.000 1.142 50 D HN 0.754 nan 8.370 nan 0.000 0.595 51 T N -3.183 111.377 114.554 0.011 0.000 2.942 51 T HA -0.070 4.281 4.350 0.002 0.000 0.265 51 T C 1.852 176.585 174.700 0.055 0.000 1.062 51 T CA 1.165 63.287 62.100 0.037 0.000 1.139 51 T CB -0.783 68.106 68.868 0.035 0.000 0.883 51 T HN 0.252 nan 8.240 nan 0.000 0.468 52 S N 1.394 117.116 115.700 0.038 0.000 2.374 52 S HA -0.100 4.371 4.470 0.002 0.000 0.227 52 S C 2.160 176.785 174.600 0.042 0.000 1.037 52 S CA 1.398 59.621 58.200 0.037 0.000 1.024 52 S CB -0.699 62.514 63.200 0.021 0.000 0.861 52 S HN 0.429 nan 8.310 nan 0.000 0.456 53 V N 1.297 121.229 119.914 0.031 0.000 2.453 53 V HA -0.099 4.023 4.120 0.002 0.000 0.247 53 V C 2.289 178.452 176.094 0.114 0.000 1.048 53 V CA 1.155 63.469 62.300 0.024 0.000 1.049 53 V CB -0.719 31.094 31.823 -0.017 0.000 0.672 53 V HN 0.334 nan 8.190 nan 0.000 0.457 54 V N -0.158 119.863 119.914 0.178 0.000 2.287 54 V HA -0.263 3.858 4.120 0.002 0.000 0.248 54 V C 2.583 178.847 176.094 0.284 0.000 1.053 54 V CA 2.427 64.922 62.300 0.324 0.000 1.027 54 V CB -0.745 31.184 31.823 0.178 0.000 0.646 54 V HN 0.542 nan 8.190 nan 0.000 0.447 55 S N -1.197 114.620 115.700 0.195 0.000 2.348 55 S HA -0.243 4.228 4.470 0.002 0.000 0.221 55 S C 2.018 176.689 174.600 0.117 0.000 1.033 55 S CA 1.388 59.696 58.200 0.180 0.000 1.010 55 S CB -0.340 62.939 63.200 0.131 0.000 0.891 55 S HN 0.549 nan 8.310 nan 0.000 0.442 56 Q N 0.774 120.614 119.800 0.066 0.000 2.014 56 Q HA -0.163 4.179 4.340 0.002 0.000 0.207 56 Q C 2.452 178.431 176.000 -0.036 0.000 0.993 56 Q CA 1.541 57.349 55.803 0.009 0.000 0.850 56 Q CB -0.269 28.459 28.738 -0.017 0.000 0.916 56 Q HN 0.422 nan 8.270 nan 0.000 0.417 57 R N -0.399 120.059 120.500 -0.070 0.000 2.115 57 R HA -0.037 4.304 4.340 0.002 0.000 0.226 57 R C 2.091 178.276 176.300 -0.191 0.000 1.100 57 R CA 0.973 56.932 56.100 -0.235 0.000 0.980 57 R CB -0.117 29.875 30.300 -0.514 0.000 0.875 57 R HN 0.221 nan 8.270 nan 0.000 0.445 58 A N 0.874 123.700 122.820 0.011 0.000 1.933 58 A HA -0.162 4.159 4.320 0.002 0.000 0.218 58 A C 1.996 179.539 177.584 -0.067 0.000 1.175 58 A CA 1.460 53.442 52.037 -0.092 0.000 0.628 58 A CB -0.263 18.498 19.000 -0.399 0.000 0.814 58 A HN 0.198 nan 8.150 nan 0.000 0.444 59 K N 0.125 120.527 120.400 0.004 0.000 2.097 59 K HA -0.098 4.224 4.320 0.002 0.000 0.205 59 K C 1.867 178.449 176.600 -0.031 0.000 1.050 59 K CA 1.691 57.989 56.287 0.020 0.000 0.938 59 K CB -0.187 32.335 32.500 0.037 0.000 0.718 59 K HN 0.659 nan 8.250 nan 0.000 0.442 60 E N -0.303 119.851 120.200 -0.077 0.000 2.072 60 E HA -0.129 4.222 4.350 0.002 0.000 0.191 60 E C 1.599 178.120 176.600 -0.131 0.000 0.985 60 E CA 1.160 57.496 56.400 -0.106 0.000 0.801 60 E CB 0.026 29.641 29.700 -0.142 0.000 0.750 60 E HN 0.241 nan 8.360 nan 0.000 0.452 61 L N -0.027 121.096 121.223 -0.165 0.000 2.477 61 L HA 0.116 4.458 4.340 0.002 0.000 0.220 61 L C -0.144 176.662 176.870 -0.107 0.000 1.106 61 L CA 0.164 54.889 54.840 -0.192 0.000 0.851 61 L CB 0.061 41.958 42.059 -0.269 0.000 0.994 61 L HN -0.026 nan 8.230 nan 0.000 0.462 62 N N -0.210 118.460 118.700 -0.049 0.000 2.576 62 N HA 0.150 4.891 4.740 0.002 0.000 0.269 62 N C 0.271 175.823 175.510 0.070 0.000 1.058 62 N CA -0.349 52.732 53.050 0.053 0.000 0.860 62 N CB 1.172 39.709 38.487 0.085 0.000 1.249 62 N HN -0.175 nan 8.380 nan 0.000 0.525 63 K N 1.200 121.635 120.400 0.059 0.000 2.262 63 K HA 0.103 4.424 4.320 0.002 0.000 0.200 63 K C 1.099 177.745 176.600 0.076 0.000 1.049 63 K CA 0.659 56.978 56.287 0.053 0.000 0.979 63 K CB 0.235 32.749 32.500 0.024 0.000 0.773 63 K HN 0.399 nan 8.250 nan 0.000 0.474 64 R N 0.909 121.469 120.500 0.100 0.000 2.299 64 R HA 0.185 4.526 4.340 0.002 0.000 0.197 64 R C 0.866 177.227 176.300 0.102 0.000 0.971 64 R CA 0.172 56.328 56.100 0.093 0.000 1.030 64 R CB -0.141 30.217 30.300 0.095 0.000 0.932 64 R HN 0.150 nan 8.270 nan 0.000 0.477 65 L N -5.183 116.126 121.223 0.142 0.000 2.720 65 L HA 0.669 5.011 4.340 0.002 0.000 0.261 65 L C -1.031 175.969 176.870 0.217 0.000 1.046 65 L CA -0.998 53.931 54.840 0.149 0.000 0.886 65 L CB 2.431 44.580 42.059 0.150 0.000 1.493 65 L HN -0.299 nan 8.230 nan 0.000 0.407 66 T N -0.186 114.472 114.554 0.172 0.000 2.883 66 T HA 0.936 5.287 4.350 0.002 0.000 0.301 66 T C -1.482 173.221 174.700 0.005 0.000 1.158 66 T CA 0.189 62.416 62.100 0.213 0.000 1.007 66 T CB 1.886 70.843 68.868 0.147 0.000 1.186 66 T HN 1.495 nan 8.240 nan 0.000 0.499 67 A N 2.760 125.491 122.820 -0.149 0.000 2.586 67 A HA 0.787 5.109 4.320 0.002 0.000 0.291 67 A C -3.142 174.204 177.584 -0.397 0.000 1.062 67 A CA -1.167 50.600 52.037 -0.450 0.000 0.666 67 A CB 0.427 18.892 19.000 -0.891 0.000 1.281 67 A HN 0.645 nan 8.150 nan 0.000 0.421 68 P HA 0.267 nan 4.420 nan 0.000 0.269 68 P C -1.847 175.364 177.300 -0.147 0.000 1.215 68 P CA -0.971 62.035 63.100 -0.157 0.000 0.780 68 P CB 0.225 31.851 31.700 -0.124 0.000 0.898 69 P HA -0.301 nan 4.420 nan 0.000 0.215 69 P C 1.200 178.536 177.300 0.061 0.000 1.163 69 P CA 2.167 65.357 63.100 0.149 0.000 0.894 69 P CB -0.483 31.286 31.700 0.114 0.000 0.791 70 A N 0.147 122.961 122.820 -0.009 0.000 1.948 70 A HA -0.178 4.143 4.320 0.002 0.000 0.220 70 A C 2.456 179.993 177.584 -0.078 0.000 1.177 70 A CA 2.595 54.610 52.037 -0.037 0.000 0.636 70 A CB -1.539 17.434 19.000 -0.044 0.000 0.815 70 A HN 0.272 nan 8.150 nan 0.000 0.449 71 A N -1.304 121.420 122.820 -0.160 0.000 1.929 71 A HA 0.115 4.436 4.320 0.002 0.000 0.216 71 A C 1.879 179.327 177.584 -0.225 0.000 1.176 71 A CA 1.375 53.271 52.037 -0.236 0.000 0.628 71 A CB -0.647 18.138 19.000 -0.357 0.000 0.816 71 A HN 0.425 nan 8.150 nan 0.000 0.444 72 F N 0.164 120.027 119.950 -0.145 0.000 2.134 72 F HA -0.098 4.430 4.527 0.002 0.000 0.299 72 F C 2.101 177.782 175.800 -0.197 0.000 1.097 72 F CA 1.018 58.893 58.000 -0.208 0.000 1.264 72 F CB -0.844 38.088 39.000 -0.113 0.000 1.001 72 F HN 0.085 nan 8.300 nan 0.000 0.479 73 L N -1.344 119.901 121.223 0.036 0.000 2.083 73 L HA -0.276 4.066 4.340 0.002 0.000 0.209 73 L C 2.709 179.551 176.870 -0.047 0.000 1.083 73 L CA 1.142 55.968 54.840 -0.023 0.000 0.752 73 L CB -0.792 41.268 42.059 0.002 0.000 0.899 73 L HN 0.342 nan 8.230 nan 0.000 0.433 74 C N -0.569 118.702 119.300 -0.049 0.000 2.413 74 C HA -0.256 4.206 4.460 0.002 0.000 0.276 74 C C 2.883 177.842 174.990 -0.053 0.000 1.236 74 C CA 1.462 60.444 59.018 -0.060 0.000 1.735 74 C CB -0.704 26.996 27.740 -0.066 0.000 2.031 74 C HN 0.662 nan 8.230 nan 0.000 0.474 75 H N 0.325 119.310 119.070 -0.141 0.000 2.321 75 H HA -0.065 4.492 4.556 0.002 0.000 0.300 75 H C 2.033 177.299 175.328 -0.103 0.000 1.087 75 H CA 2.364 58.318 56.048 -0.157 0.000 1.319 75 H CB -0.523 29.070 29.762 -0.283 0.000 1.379 75 H HN 0.490 nan 8.280 nan 0.000 0.501 76 L N -0.136 120.978 121.223 -0.183 0.000 2.043 76 L HA -0.228 4.113 4.340 0.002 0.000 0.212 76 L C 2.343 179.138 176.870 -0.125 0.000 1.075 76 L CA 1.909 56.653 54.840 -0.161 0.000 0.752 76 L CB -0.555 41.399 42.059 -0.175 0.000 0.891 76 L HN 0.406 nan 8.230 nan 0.000 0.432 77 D N -0.072 120.259 120.400 -0.114 0.000 2.097 77 D HA -0.191 4.450 4.640 0.002 0.000 0.195 77 D C 1.933 178.172 176.300 -0.102 0.000 0.989 77 D CA 1.206 55.147 54.000 -0.098 0.000 0.827 77 D CB 0.036 40.776 40.800 -0.099 0.000 0.966 77 D HN 0.181 nan 8.370 nan 0.000 0.456 78 N N -0.055 118.568 118.700 -0.128 0.000 2.205 78 N HA -0.138 4.603 4.740 0.002 0.000 0.186 78 N C 1.883 177.317 175.510 -0.127 0.000 1.015 78 N CA 0.532 53.510 53.050 -0.121 0.000 0.862 78 N CB -0.248 38.167 38.487 -0.119 0.000 0.986 78 N HN 0.340 nan 8.380 nan 0.000 0.429 79 L N 0.234 121.346 121.223 -0.185 0.000 2.049 79 L HA -0.009 4.333 4.340 0.002 0.000 0.203 79 L C 2.127 179.015 176.870 0.031 0.000 1.074 79 L CA 0.779 55.565 54.840 -0.090 0.000 0.749 79 L CB -0.285 41.701 42.059 -0.121 0.000 0.907 79 L HN 0.110 nan 8.230 nan 0.000 0.439 80 L N -0.982 120.252 121.223 0.018 0.000 2.179 80 L HA -0.138 4.204 4.340 0.002 0.000 0.208 80 L C 2.665 179.516 176.870 -0.031 0.000 1.096 80 L CA 0.474 55.323 54.840 0.016 0.000 0.779 80 L CB -0.335 41.719 42.059 -0.008 0.000 0.922 80 L HN 0.199 nan 8.230 nan 0.000 0.443 81 R N 0.729 121.201 120.500 -0.047 0.000 2.075 81 R HA -0.126 4.215 4.340 0.002 0.000 0.230 81 R C -0.449 175.803 176.300 -0.081 0.000 1.140 81 R CA 1.803 57.868 56.100 -0.058 0.000 0.928 81 R CB -1.352 28.911 30.300 -0.061 0.000 0.834 81 R HN 0.139 nan 8.270 nan 0.000 0.429 82 P HA -0.124 nan 4.420 nan 0.000 0.216 82 P C 1.004 178.183 177.300 -0.202 0.000 1.150 82 P CA 0.912 63.882 63.100 -0.218 0.000 0.837 82 P CB 0.011 31.591 31.700 -0.201 0.000 0.786 83 L N -0.825 120.354 121.223 -0.073 0.000 2.291 83 L HA -0.052 4.289 4.340 0.002 0.000 0.214 83 L C 2.093 178.954 176.870 -0.015 0.000 1.120 83 L CA 1.125 55.958 54.840 -0.012 0.000 0.799 83 L CB -1.276 40.794 42.059 0.018 0.000 0.925 83 L HN -0.120 nan 8.230 nan 0.000 0.446 84 L N -0.560 120.641 121.223 -0.037 0.000 2.012 84 L HA -0.230 4.111 4.340 0.002 0.000 0.210 84 L C 2.472 179.345 176.870 0.005 0.000 1.073 84 L CA 2.091 56.922 54.840 -0.014 0.000 0.748 84 L CB -0.758 41.286 42.059 -0.026 0.000 0.891 84 L HN 0.220 nan 8.230 nan 0.000 0.431 85 K N -0.535 119.847 120.400 -0.030 0.000 2.057 85 K HA -0.091 4.231 4.320 0.002 0.000 0.206 85 K C -0.442 176.168 176.600 0.016 0.000 1.050 85 K CA 1.405 57.678 56.287 -0.023 0.000 0.935 85 K CB -0.035 32.424 32.500 -0.069 0.000 0.715 85 K HN 0.778 nan 8.250 nan 0.000 0.439 86 D N -2.889 117.533 120.400 0.037 0.000 2.663 86 D HA 0.104 4.746 4.640 0.002 0.000 0.233 86 D C -1.105 175.284 176.300 0.148 0.000 1.240 86 D CA -0.561 53.501 54.000 0.103 0.000 0.774 86 D CB 1.207 42.082 40.800 0.124 0.000 1.443 86 D HN -0.050 nan 8.370 nan 0.000 0.441 87 A N -0.032 122.882 122.820 0.156 0.000 2.462 87 A HA 0.549 4.870 4.320 0.002 0.000 0.261 87 A C 1.054 178.730 177.584 0.154 0.000 1.323 87 A CA 0.371 52.515 52.037 0.179 0.000 0.913 87 A CB -0.466 18.686 19.000 0.253 0.000 1.028 87 A HN 0.679 nan 8.150 nan 0.000 0.511 88 A N -0.598 122.311 122.820 0.149 0.000 2.462 88 A HA 0.365 4.686 4.320 0.002 0.000 0.261 88 A C 0.049 177.656 177.584 0.038 0.000 1.323 88 A CA -0.149 51.936 52.037 0.081 0.000 0.913 88 A CB -0.484 18.540 19.000 0.039 0.000 1.028 88 A HN 0.541 nan 8.150 nan 0.000 0.511 89 H N -0.025 119.075 119.070 0.049 0.000 2.488 89 H HA 0.475 5.033 4.556 0.003 0.000 0.322 89 H C -1.750 173.610 175.328 0.053 0.000 1.078 89 H CA -0.350 55.725 56.048 0.045 0.000 1.260 89 H CB 1.213 31.000 29.762 0.042 0.000 1.425 89 H HN 0.166 nan 8.280 nan 0.000 0.471 90 P HA -0.008 nan 4.420 nan 0.000 0.263 90 P C 0.736 178.100 177.300 0.106 0.000 1.276 90 P CA 0.436 63.581 63.100 0.075 0.000 0.986 90 P CB 0.206 nan 31.700 nan 0.000 1.105 91 S N 1.579 117.350 115.700 0.118 0.000 2.327 91 S HA -0.030 4.441 4.470 0.002 0.000 0.213 91 S C 1.369 176.030 174.600 0.101 0.000 1.032 91 S CA 1.387 59.664 58.200 0.129 0.000 0.960 91 S CB -0.227 63.073 63.200 0.166 0.000 0.900 91 S HN 0.643 nan 8.310 nan 0.000 0.469 92 E N -0.625 119.629 120.200 0.089 0.000 3.916 92 E HA -0.193 4.159 4.350 0.002 0.000 0.331 92 E C -0.086 176.546 176.600 0.053 0.000 0.729 92 E CA 0.825 57.264 56.400 0.065 0.000 1.222 92 E CB -1.857 27.875 29.700 0.054 0.000 1.633 92 E HN 0.516 nan 8.360 nan 0.000 0.437 93 A N 0.989 123.851 122.820 0.069 0.000 2.312 93 A HA 0.642 4.964 4.320 0.002 0.000 0.326 93 A C 0.507 178.092 177.584 0.001 0.000 1.172 93 A CA 0.314 52.353 52.037 0.003 0.000 0.821 93 A CB 0.879 19.875 19.000 -0.006 0.000 1.166 93 A HN 0.130 nan 8.150 nan 0.000 0.493 94 T N -0.871 113.603 114.554 -0.134 0.000 2.885 94 T HA 0.779 5.130 4.350 0.002 0.000 0.285 94 T C -0.787 173.741 174.700 -0.287 0.000 1.019 94 T CA -0.411 61.653 62.100 -0.060 0.000 1.010 94 T CB 0.933 69.808 68.868 0.012 0.000 1.022 94 T HN 0.296 nan 8.240 nan 0.000 0.466 95 F N 1.183 121.153 119.950 0.033 0.000 2.556 95 F HA 0.702 5.230 4.527 0.002 0.000 0.314 95 F C 0.515 176.314 175.800 -0.002 0.000 1.106 95 F CA -0.547 57.468 58.000 0.025 0.000 0.911 95 F CB 2.557 41.554 39.000 -0.005 0.000 1.190 95 F HN 0.965 nan 8.300 nan 0.000 0.448 96 S N 0.941 116.734 115.700 0.156 0.000 2.651 96 S HA 0.899 5.370 4.470 0.002 0.000 0.279 96 S C -0.991 173.632 174.600 0.037 0.000 1.148 96 S CA -0.876 57.366 58.200 0.069 0.000 0.837 96 S CB 1.694 64.911 63.200 0.028 0.000 1.138 96 S HN 1.147 nan 8.310 nan 0.000 0.478 97 C N -0.177 119.109 119.300 -0.023 0.000 3.086 97 C HA 0.956 5.417 4.460 0.002 0.000 0.311 97 C C -1.839 173.089 174.990 -0.105 0.000 1.260 97 C CA -0.598 58.374 59.018 -0.078 0.000 1.426 97 C CB 1.093 28.756 27.740 -0.128 0.000 1.826 97 C HN 1.086 nan 8.230 nan 0.000 0.474 98 D N 0.492 120.809 120.400 -0.138 0.000 2.661 98 D HA 0.525 5.167 4.640 0.002 0.000 0.228 98 D C -1.240 174.960 176.300 -0.166 0.000 1.183 98 D CA -0.135 53.786 54.000 -0.131 0.000 0.844 98 D CB 1.713 42.454 40.800 -0.097 0.000 1.555 98 D HN 0.751 nan 8.370 nan 0.000 0.453 99 C N 0.595 119.819 119.300 -0.127 0.000 2.411 99 C HA 0.680 5.141 4.460 0.002 0.000 0.330 99 C C -0.094 174.869 174.990 -0.045 0.000 1.224 99 C CA -0.462 58.494 59.018 -0.102 0.000 1.770 99 C CB 1.079 28.788 27.740 -0.052 0.000 2.297 99 C HN 0.476 nan 8.230 nan 0.000 0.507 100 V N 3.426 123.327 119.914 -0.021 0.000 2.516 100 V HA 0.604 4.726 4.120 0.002 0.000 0.271 100 V C 0.644 176.760 176.094 0.037 0.000 0.992 100 V CA 0.624 62.921 62.300 -0.004 0.000 0.857 100 V CB 0.227 32.031 31.823 -0.031 0.000 1.047 100 V HN 1.486 nan 8.190 nan 0.000 0.455 101 A N 4.020 126.872 122.820 0.054 0.000 5.122 101 A HA -0.272 4.049 4.320 0.002 0.000 0.315 101 A C 1.054 178.718 177.584 0.134 0.000 1.926 101 A CA 1.765 53.848 52.037 0.076 0.000 0.712 101 A CB -1.511 17.523 19.000 0.056 0.000 1.325 101 A HN 0.654 nan 8.150 nan 0.000 0.371 102 D N 1.351 121.836 120.400 0.143 0.000 2.358 102 D HA 0.535 5.176 4.640 0.002 0.000 0.224 102 D C 0.259 176.758 176.300 0.331 0.000 1.123 102 D CA 1.107 55.235 54.000 0.214 0.000 0.833 102 D CB -0.036 40.843 40.800 0.132 0.000 0.946 102 D HN 0.956 nan 8.370 nan 0.000 0.505 103 A N 0.610 123.574 122.820 0.240 0.000 2.337 103 A HA 0.699 5.020 4.320 0.002 0.000 0.329 103 A C -0.768 176.773 177.584 -0.071 0.000 1.146 103 A CA -0.636 51.484 52.037 0.139 0.000 0.800 103 A CB 1.173 20.199 19.000 0.043 0.000 1.220 103 A HN 0.245 nan 8.150 nan 0.000 0.472 104 L N 2.943 123.970 121.223 -0.327 0.000 2.381 104 L HA 0.694 5.035 4.340 0.002 0.000 0.274 104 L C -1.478 175.204 176.870 -0.313 0.000 0.988 104 L CA -0.691 53.806 54.840 -0.572 0.000 0.824 104 L CB 1.280 42.537 42.059 -1.336 0.000 1.263 104 L HN 0.655 nan 8.230 nan 0.000 0.410 105 I N 5.809 126.223 120.570 -0.259 0.000 2.328 105 I HA 0.242 4.414 4.170 0.002 0.000 0.287 105 I C -0.723 175.337 176.117 -0.096 0.000 1.012 105 I CA -0.599 60.588 61.300 -0.188 0.000 1.195 105 I CB 1.632 39.455 38.000 -0.295 0.000 1.350 105 I HN 0.411 nan 8.210 nan 0.000 0.464 106 L N 8.312 129.560 121.223 0.042 0.000 2.260 106 L HA 0.429 4.771 4.340 0.002 0.000 0.289 106 L C -0.125 176.901 176.870 0.259 0.000 1.057 106 L CA -0.003 54.928 54.840 0.151 0.000 0.811 106 L CB 0.179 42.344 42.059 0.177 0.000 1.184 106 L HN 0.483 nan 8.230 nan 0.000 0.429 107 R N 4.463 125.053 120.500 0.150 0.000 2.393 107 R HA 0.715 5.056 4.340 0.002 0.000 0.310 107 R C -1.238 175.102 176.300 0.066 0.000 0.968 107 R CA -0.897 55.250 56.100 0.079 0.000 0.867 107 R CB 1.815 32.114 30.300 -0.001 0.000 1.124 107 R HN 0.423 nan 8.270 nan 0.000 0.450 108 V N 2.767 122.691 119.914 0.016 0.000 2.540 108 V HA 0.469 4.591 4.120 0.002 0.000 0.302 108 V C -0.326 175.699 176.094 -0.116 0.000 1.035 108 V CA -1.012 61.178 62.300 -0.183 0.000 0.873 108 V CB 1.746 33.481 31.823 -0.147 0.000 0.992 108 V HN 0.683 nan 8.190 nan 0.000 0.428 109 R N 3.307 123.698 120.500 -0.181 0.000 2.393 109 R HA 0.760 5.101 4.340 0.002 0.000 0.315 109 R C -0.171 176.030 176.300 -0.164 0.000 0.952 109 R CA 0.273 56.269 56.100 -0.172 0.000 0.842 109 R CB 1.715 31.982 30.300 -0.055 0.000 1.163 109 R HN 0.990 nan 8.270 nan 0.000 0.450 110 S N 2.057 117.695 115.700 -0.102 0.000 3.132 110 S HA 0.608 5.080 4.470 0.002 0.000 0.322 110 S C -0.946 173.665 174.600 0.019 0.000 1.124 110 S CA -0.824 57.389 58.200 0.023 0.000 0.906 110 S CB 0.869 64.172 63.200 0.171 0.000 1.349 110 S HN 0.725 nan 8.310 nan 0.000 0.686 111 E N -0.302 119.953 120.200 0.093 0.000 2.317 111 E HA 0.779 5.130 4.350 0.002 0.000 0.270 111 E C -1.649 174.934 176.600 -0.029 0.000 0.885 111 E CA -1.065 55.352 56.400 0.029 0.000 0.760 111 E CB 1.908 31.614 29.700 0.010 0.000 1.227 111 E HN 0.612 nan 8.360 nan 0.000 0.434 112 L N 2.000 123.147 121.223 -0.127 0.000 2.526 112 L HA 0.276 4.618 4.340 0.002 0.000 0.263 112 L C -0.773 176.014 176.870 -0.138 0.000 0.943 112 L CA -0.551 54.117 54.840 -0.287 0.000 0.859 112 L CB 2.115 43.787 42.059 -0.645 0.000 1.313 112 L HN 0.946 nan 8.230 nan 0.000 0.406 113 S N 2.330 117.962 115.700 -0.115 0.000 3.521 113 S HA -0.205 4.267 4.470 0.002 0.000 0.328 113 S C 1.020 175.600 174.600 -0.034 0.000 1.165 113 S CA 1.238 59.397 58.200 -0.068 0.000 0.941 113 S CB -1.492 61.667 63.200 -0.067 0.000 0.951 113 S HN 1.542 nan 8.310 nan 0.000 0.539 114 G N -0.613 108.170 108.800 -0.028 0.000 2.203 114 G HA2 -0.305 3.656 3.960 0.002 0.000 0.263 114 G HA3 -0.305 3.656 3.960 0.002 0.000 0.263 114 G C -0.094 174.805 174.900 -0.002 0.000 1.012 114 G CA 0.821 45.914 45.100 -0.010 0.000 0.749 114 G HN 0.725 nan 8.290 nan 0.000 0.512 115 L N 0.378 121.599 121.223 -0.003 0.000 2.319 115 L HA 0.573 4.914 4.340 0.002 0.000 0.267 115 L C -1.914 174.956 176.870 0.000 0.000 1.011 115 L CA -2.795 52.054 54.840 0.014 0.000 0.818 115 L CB 2.155 44.237 42.059 0.038 0.000 1.316 115 L HN -0.171 nan 8.230 nan 0.000 0.432 116 P HA 0.033 nan 4.420 nan 0.000 0.268 116 P C -1.216 175.982 177.300 -0.170 0.000 1.204 116 P CA 0.251 63.264 63.100 -0.146 0.000 0.768 116 P CB 0.365 31.987 31.700 -0.131 0.000 0.842 117 F N 4.035 123.704 119.950 -0.467 0.000 2.540 117 F HA 0.530 5.058 4.527 0.002 0.000 0.317 117 F C -1.341 174.134 175.800 -0.542 0.000 1.104 117 F CA -0.898 56.891 58.000 -0.351 0.000 0.913 117 F CB 1.353 40.240 39.000 -0.189 0.000 1.170 117 F HN 0.195 nan 8.300 nan 0.000 0.450 118 Y N 4.934 124.718 120.300 -0.860 0.000 2.409 118 Y HA 0.440 4.991 4.550 0.002 0.000 0.343 118 Y C -0.915 174.509 175.900 -0.794 0.000 0.973 118 Y CA -1.210 56.520 58.100 -0.617 0.000 1.064 118 Y CB 1.790 40.029 38.460 -0.369 0.000 1.207 118 Y HN 0.669 nan 8.280 nan 0.000 0.452 119 W N 3.943 124.951 121.300 -0.487 0.000 3.129 119 W HA 0.418 5.079 4.660 0.002 0.000 0.333 119 W C -1.964 174.372 176.519 -0.305 0.000 1.141 119 W CA -0.718 56.361 57.345 -0.444 0.000 1.224 119 W CB 2.272 31.494 29.460 -0.397 0.000 1.393 119 W HN 0.556 nan 8.180 nan 0.000 0.499 120 N N 4.341 122.426 118.700 -1.024 0.000 2.372 120 N HA 0.376 5.118 4.740 0.002 0.000 0.285 120 N C -1.374 173.787 175.510 -0.581 0.000 1.008 120 N CA -0.383 52.348 53.050 -0.530 0.000 0.880 120 N CB 1.284 39.634 38.487 -0.229 0.000 1.239 120 N HN 0.136 nan 8.380 nan 0.000 0.484 121 F N 1.332 121.305 119.950 0.037 0.000 2.404 121 F HA 0.225 4.753 4.527 0.002 0.000 0.358 121 F C 1.135 177.063 175.800 0.212 0.000 1.120 121 F CA -0.437 57.693 58.000 0.216 0.000 1.144 121 F CB 0.613 39.746 39.000 0.222 0.000 1.133 121 F HN 0.277 nan 8.300 nan 0.000 0.495 122 H N 3.603 122.752 119.070 0.131 0.000 2.787 122 H HA 0.299 4.856 4.556 0.002 0.000 0.275 122 H C -0.317 175.070 175.328 0.099 0.000 1.183 122 H CA -0.790 55.290 56.048 0.053 0.000 1.290 122 H CB 0.504 30.258 29.762 -0.013 0.000 1.438 122 H HN 0.639 nan 8.280 nan 0.000 0.487 126 A N 2.209 125.041 122.820 0.020 0.000 2.498 126 A HA 0.458 4.780 4.320 0.002 0.000 0.239 126 A C 0.758 178.351 177.584 0.016 0.000 1.068 126 A CA 0.440 52.516 52.037 0.065 0.000 0.766 126 A CB 0.439 19.476 19.000 0.061 0.000 1.003 126 A HN 0.815 nan 8.150 nan 0.000 0.497 127 S N 2.726 118.439 115.700 0.021 0.000 2.558 127 S HA 0.118 4.589 4.470 0.002 0.000 0.287 127 S C -1.689 172.914 174.600 0.005 0.000 1.321 127 S CA -0.192 58.014 58.200 0.010 0.000 1.048 127 S CB 0.103 63.307 63.200 0.006 0.000 0.844 127 S HN 0.506 nan 8.310 nan 0.000 0.512 128 P HA -0.118 nan 4.420 nan 0.000 0.217 128 P C 1.770 179.081 177.300 0.018 0.000 1.148 128 P CA 1.467 64.569 63.100 0.004 0.000 0.828 128 P CB -0.132 31.568 31.700 -0.000 0.000 0.783 129 S N -1.127 114.583 115.700 0.017 0.000 2.368 129 S HA -0.124 4.347 4.470 0.002 0.000 0.225 129 S C 1.818 176.445 174.600 0.046 0.000 1.030 129 S CA 1.024 59.237 58.200 0.021 0.000 0.999 129 S CB -0.947 62.259 63.200 0.010 0.000 0.844 129 S HN 0.009 nan 8.310 nan 0.000 0.459 130 L N 0.873 122.129 121.223 0.055 0.000 2.093 130 L HA -0.023 4.318 4.340 0.002 0.000 0.208 130 L C 2.521 179.516 176.870 0.209 0.000 1.085 130 L CA 0.845 55.771 54.840 0.142 0.000 0.755 130 L CB -0.494 41.575 42.059 0.017 0.000 0.904 130 L HN 0.234 nan 8.230 nan 0.000 0.435 131 V N -0.733 119.251 119.914 0.117 0.000 2.343 131 V HA -0.308 3.813 4.120 0.002 0.000 0.247 131 V C 2.731 178.900 176.094 0.125 0.000 1.051 131 V CA 2.045 64.417 62.300 0.119 0.000 1.036 131 V CB -0.423 31.425 31.823 0.042 0.000 0.654 131 V HN 0.552 nan 8.190 nan 0.000 0.451 132 S N -0.859 114.890 115.700 0.083 0.000 2.356 132 S HA -0.316 4.155 4.470 0.002 0.000 0.223 132 S C 2.095 176.736 174.600 0.068 0.000 1.032 132 S CA 2.217 60.453 58.200 0.060 0.000 1.005 132 S CB -0.305 62.913 63.200 0.031 0.000 0.867 132 S HN 0.654 nan 8.310 nan 0.000 0.449 133 Q N -0.955 118.881 119.800 0.060 0.000 2.079 133 Q HA -0.129 4.212 4.340 0.002 0.000 0.200 133 Q C 1.696 177.670 176.000 -0.045 0.000 0.974 133 Q CA 1.841 57.627 55.803 -0.029 0.000 0.840 133 Q CB -0.078 28.602 28.738 -0.098 0.000 0.898 133 Q HN 0.807 nan 8.270 nan 0.000 0.430 134 H N -1.641 117.522 119.070 0.154 0.000 2.562 134 H HA 0.169 4.727 4.556 0.002 0.000 0.267 134 H C 1.016 176.633 175.328 0.482 0.000 0.959 134 H CA 0.550 56.778 56.048 0.300 0.000 1.204 134 H CB 0.708 30.647 29.762 0.294 0.000 1.430 134 H HN 0.140 nan 8.280 nan 0.000 0.545 135 L N -1.484 119.989 121.223 0.417 0.000 2.775 135 L HA 0.161 4.502 4.340 0.002 0.000 0.175 135 L C 1.531 178.509 176.870 0.179 0.000 1.110 135 L CA 0.160 55.191 54.840 0.318 0.000 0.862 135 L CB 0.004 42.174 42.059 0.185 0.000 1.381 135 L HN 0.057 nan 8.230 nan 0.000 0.499 136 I N 0.238 120.874 120.570 0.110 0.000 2.099 136 I HA -0.294 3.878 4.170 0.002 0.000 0.239 136 I C 2.689 178.843 176.117 0.062 0.000 1.066 136 I CA 1.559 62.895 61.300 0.060 0.000 1.324 136 I CB -0.397 37.624 38.000 0.034 0.000 1.037 136 I HN 0.198 nan 8.210 nan 0.000 0.401 137 R N 0.447 120.981 120.500 0.056 0.000 2.097 137 R HA -0.160 4.181 4.340 0.002 0.000 0.236 137 R C -0.081 176.246 176.300 0.044 0.000 1.135 137 R CA 2.070 58.190 56.100 0.033 0.000 0.934 137 R CB -1.708 28.596 30.300 0.007 0.000 0.846 137 R HN 0.349 nan 8.270 nan 0.000 0.431 138 P HA -0.119 nan 4.420 nan 0.000 0.216 138 P C 0.589 177.980 177.300 0.151 0.000 1.153 138 P CA 1.082 64.224 63.100 0.070 0.000 0.848 138 P CB -0.028 31.711 31.700 0.065 0.000 0.787 144 L N 2.162 123.403 121.223 0.029 0.000 2.056 144 L HA 0.055 4.396 4.340 0.002 0.000 0.207 144 L C 2.712 179.593 176.870 0.018 0.000 1.078 144 L CA 1.625 56.477 54.840 0.020 0.000 0.749 144 L CB -0.460 41.608 42.059 0.016 0.000 0.901 144 L HN 0.464 nan 8.230 nan 0.000 0.433 145 A N -0.033 122.800 122.820 0.022 0.000 1.930 145 A HA -0.128 4.193 4.320 0.002 0.000 0.217 145 A C 2.225 179.819 177.584 0.017 0.000 1.175 145 A CA 1.251 53.298 52.037 0.017 0.000 0.627 145 A CB -0.605 18.408 19.000 0.021 0.000 0.815 145 A HN 0.344 nan 8.150 nan 0.000 0.443 146 L N -1.001 120.237 121.223 0.024 0.000 2.141 146 L HA -0.193 4.149 4.340 0.002 0.000 0.209 146 L C 2.793 179.667 176.870 0.007 0.000 1.094 146 L CA 1.490 56.342 54.840 0.019 0.000 0.763 146 L CB -0.335 41.744 42.059 0.032 0.000 0.908 146 L HN 0.458 nan 8.230 nan 0.000 0.437 147 Q N -0.295 119.511 119.800 0.010 0.000 2.079 147 Q HA -0.176 4.165 4.340 0.002 0.000 0.200 147 Q C 2.322 178.325 176.000 0.005 0.000 0.974 147 Q CA 2.030 57.838 55.803 0.007 0.000 0.840 147 Q CB -0.547 28.198 28.738 0.012 0.000 0.898 147 Q HN 0.484 nan 8.270 nan 0.000 0.430 148 C N 0.493 119.796 119.300 0.005 0.000 2.429 148 C HA -0.146 4.315 4.460 0.002 0.000 0.277 148 C C 2.545 177.530 174.990 -0.008 0.000 1.262 148 C CA 0.992 60.011 59.018 0.001 0.000 1.733 148 C CB -0.970 26.771 27.740 0.002 0.000 2.010 148 C HN 0.615 nan 8.230 nan 0.000 0.483 149 Q N 0.147 119.940 119.800 -0.011 0.000 2.045 149 Q HA -0.210 4.131 4.340 0.002 0.000 0.206 149 Q C 2.360 178.333 176.000 -0.044 0.000 0.991 149 Q CA 1.919 57.708 55.803 -0.024 0.000 0.851 149 Q CB -0.426 28.301 28.738 -0.018 0.000 0.911 149 Q HN 0.581 nan 8.270 nan 0.000 0.418 150 V N 1.319 121.209 119.914 -0.039 0.000 2.278 150 V HA -0.333 3.788 4.120 0.002 0.000 0.251 150 V C 2.306 178.368 176.094 -0.053 0.000 1.062 150 V CA 1.979 64.246 62.300 -0.055 0.000 1.038 150 V CB -0.592 31.218 31.823 -0.021 0.000 0.646 150 V HN 0.357 nan 8.190 nan 0.000 0.447 151 R N -0.158 120.333 120.500 -0.015 0.000 2.092 151 R HA -0.123 4.218 4.340 0.002 0.000 0.231 151 R C 2.131 178.424 176.300 -0.012 0.000 1.119 151 R CA 1.300 57.405 56.100 0.007 0.000 0.970 151 R CB -0.600 29.713 30.300 0.021 0.000 0.864 151 R HN 0.640 nan 8.270 nan 0.000 0.440 152 E N 0.747 120.928 120.200 -0.031 0.000 2.072 152 E HA -0.094 4.257 4.350 0.002 0.000 0.191 152 E C 2.133 178.682 176.600 -0.085 0.000 0.985 152 E CA 0.833 57.209 56.400 -0.041 0.000 0.801 152 E CB -0.074 29.605 29.700 -0.035 0.000 0.750 152 E HN 0.243 nan 8.360 nan 0.000 0.452 153 L N 0.362 121.508 121.223 -0.130 0.000 2.156 153 L HA -0.100 4.242 4.340 0.002 0.000 0.208 153 L C 2.552 179.217 176.870 -0.341 0.000 1.095 153 L CA 0.717 55.426 54.840 -0.218 0.000 0.770 153 L CB -0.400 41.516 42.059 -0.239 0.000 0.914 153 L HN 0.108 nan 8.230 nan 0.000 0.439 154 A N -0.027 122.617 122.820 -0.293 0.000 1.902 154 A HA -0.194 4.127 4.320 0.002 0.000 0.217 154 A C 2.389 179.856 177.584 -0.196 0.000 1.181 154 A CA 2.327 54.179 52.037 -0.309 0.000 0.623 154 A CB -0.926 18.114 19.000 0.066 0.000 0.818 154 A HN 0.369 nan 8.150 nan 0.000 0.443 155 T N 0.643 115.182 114.554 -0.025 0.000 2.720 155 T HA -0.126 4.226 4.350 0.002 0.000 0.268 155 T C 1.805 176.500 174.700 -0.008 0.000 1.037 155 T CA 1.543 63.681 62.100 0.064 0.000 1.144 155 T CB -0.427 68.471 68.868 0.049 0.000 0.864 155 T HN 0.366 nan 8.240 nan 0.000 0.444 156 L N 0.174 121.342 121.223 -0.091 0.000 2.083 156 L HA -0.059 4.283 4.340 0.002 0.000 0.209 156 L C 2.485 179.275 176.870 -0.132 0.000 1.083 156 L CA 1.037 55.818 54.840 -0.097 0.000 0.752 156 L CB -0.578 41.413 42.059 -0.114 0.000 0.899 156 L HN 0.246 nan 8.230 nan 0.000 0.433 157 L N -1.378 119.682 121.223 -0.272 0.000 2.017 157 L HA -0.165 4.176 4.340 0.002 0.000 0.208 157 L C 1.605 178.379 176.870 -0.161 0.000 1.073 157 L CA 0.586 55.222 54.840 -0.340 0.000 0.745 157 L CB -0.615 40.980 42.059 -0.774 0.000 0.894 157 L HN 0.300 nan 8.230 nan 0.000 0.432 161 D N 0.962 121.403 120.400 0.068 0.000 2.144 161 D HA -0.098 4.543 4.640 0.002 0.000 0.200 161 D C 1.703 178.057 176.300 0.090 0.000 0.978 161 D CA 0.907 54.962 54.000 0.093 0.000 0.833 161 D CB 0.106 40.987 40.800 0.135 0.000 0.961 161 D HN 0.036 nan 8.370 nan 0.000 0.470 162 L N 1.476 122.750 121.223 0.084 0.000 2.046 162 L HA -0.138 4.204 4.340 0.002 0.000 0.208 162 L C 2.070 178.969 176.870 0.048 0.000 1.077 162 L CA 1.774 56.650 54.840 0.060 0.000 0.747 162 L CB -0.622 41.467 42.059 0.050 0.000 0.896 162 L HN -0.009 nan 8.230 nan 0.000 0.432 163 E N -0.662 119.573 120.200 0.058 0.000 2.106 163 E HA -0.212 4.139 4.350 0.002 0.000 0.192 163 E C 2.290 178.983 176.600 0.155 0.000 0.984 163 E CA 1.315 57.756 56.400 0.067 0.000 0.806 163 E CB -0.145 29.607 29.700 0.088 0.000 0.750 163 E HN 0.607 nan 8.360 nan 0.000 0.458 164 I N 1.002 121.668 120.570 0.160 0.000 2.226 164 I HA -0.300 3.872 4.170 0.002 0.000 0.245 164 I C 2.802 179.011 176.117 0.154 0.000 1.100 164 I CA 1.243 62.652 61.300 0.181 0.000 1.374 164 I CB -0.271 37.793 38.000 0.106 0.000 1.057 164 I HN 0.253 nan 8.210 nan 0.000 0.413 165 Q N 0.763 120.623 119.800 0.099 0.000 2.084 165 Q HA -0.258 4.084 4.340 0.002 0.000 0.202 165 Q C 1.735 177.768 176.000 0.054 0.000 0.978 165 Q CA 1.838 57.682 55.803 0.070 0.000 0.844 165 Q CB 0.026 28.795 28.738 0.050 0.000 0.898 165 Q HN 0.438 nan 8.270 nan 0.000 0.426 166 D N -0.517 119.895 120.400 0.021 0.000 2.123 166 D HA -0.186 4.455 4.640 0.002 0.000 0.196 166 D C 1.693 177.942 176.300 -0.086 0.000 0.992 166 D CA 1.253 55.215 54.000 -0.063 0.000 0.833 166 D CB -0.366 40.346 40.800 -0.146 0.000 0.954 166 D HN 0.359 nan 8.370 nan 0.000 0.455 167 Y N 1.292 121.597 120.300 0.009 0.000 2.145 167 Y HA -0.160 4.392 4.550 0.002 0.000 0.286 167 Y C 2.705 178.611 175.900 0.009 0.000 1.145 167 Y CA 1.187 59.292 58.100 0.008 0.000 1.148 167 Y CB -0.477 37.988 38.460 0.008 0.000 0.981 167 Y HN 0.029 nan 8.280 nan 0.000 0.507 168 Q N -0.199 119.706 119.800 0.175 0.000 2.096 168 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 168 Q C 1.961 178.000 176.000 0.065 0.000 0.982 168 Q CA 1.608 57.471 55.803 0.100 0.000 0.850 168 Q CB -0.109 28.676 28.738 0.078 0.000 0.901 168 Q HN 0.478 nan 8.270 nan 0.000 0.422 169 E N -0.052 120.176 120.200 0.047 0.000 2.347 169 E HA -0.075 4.277 4.350 0.002 0.000 0.196 169 E C 1.529 178.139 176.600 0.017 0.000 1.008 169 E CA 0.958 57.373 56.400 0.024 0.000 0.852 169 E CB 0.195 29.902 29.700 0.011 0.000 0.783 169 E HN 0.296 nan 8.360 nan 0.000 0.505 170 S N -1.271 114.442 115.700 0.022 0.000 2.572 170 S HA 0.337 4.809 4.470 0.002 0.000 0.228 170 S C 1.372 175.994 174.600 0.037 0.000 0.963 170 S CA 0.316 58.526 58.200 0.016 0.000 0.939 170 S CB 0.703 63.896 63.200 -0.011 0.000 0.804 170 S HN 0.236 nan 8.310 nan 0.000 0.480 171 G N 0.634 109.463 108.800 0.047 0.000 2.176 171 G HA2 -0.233 3.728 3.960 0.002 0.000 0.232 171 G HA3 -0.233 3.728 3.960 0.002 0.000 0.232 171 G C 1.083 176.017 174.900 0.056 0.000 0.986 171 G CA 0.090 45.216 45.100 0.044 0.000 0.643 171 G HN 1.085 nan 8.290 nan 0.000 0.522 172 A N -0.839 122.034 122.820 0.089 0.000 1.903 172 A HA 0.228 4.549 4.320 0.002 0.000 0.219 172 A C 1.569 179.181 177.584 0.047 0.000 1.191 172 A CA 2.896 54.989 52.037 0.092 0.000 0.638 172 A CB -0.352 18.744 19.000 0.159 0.000 0.823 172 A HN 1.532 nan 8.150 nan 0.000 0.451 173 T N -2.238 112.343 114.554 0.045 0.000 2.876 173 T HA 0.622 4.973 4.350 0.002 0.000 0.289 173 T C 0.421 175.138 174.700 0.028 0.000 1.014 173 T CA -0.579 61.537 62.100 0.027 0.000 0.986 173 T CB 1.095 69.974 68.868 0.018 0.000 1.021 173 T HN 0.145 nan 8.240 nan 0.000 0.458 174 L N 3.809 125.044 121.223 0.020 0.000 2.577 174 L HA 0.539 4.881 4.340 0.002 0.000 0.225 174 L C 0.551 177.430 176.870 0.016 0.000 1.053 174 L CA 0.047 54.898 54.840 0.019 0.000 0.866 174 L CB 0.376 42.445 42.059 0.016 0.000 1.132 174 L HN 0.621 nan 8.230 nan 0.000 0.486 175 I N -2.371 118.207 120.570 0.013 0.000 2.569 175 I HA 0.390 4.562 4.170 0.002 0.000 0.296 175 I C 0.096 176.219 176.117 0.011 0.000 1.028 175 I CA -0.814 60.493 61.300 0.011 0.000 1.082 175 I CB 1.830 39.836 38.000 0.009 0.000 1.264 175 I HN 0.004 nan 8.210 nan 0.000 0.429 176 R N 4.795 125.302 120.500 0.012 0.000 2.458 176 R HA 0.056 4.397 4.340 0.002 0.000 0.303 176 R C -0.390 175.915 176.300 0.008 0.000 1.013 176 R CA 0.320 56.426 56.100 0.011 0.000 1.026 176 R CB 0.388 30.696 30.300 0.013 0.000 0.948 176 R HN 0.928 nan 8.270 nan 0.000 0.417 177 D N 4.752 125.155 120.400 0.005 0.000 2.503 177 D HA 0.057 4.698 4.640 0.002 0.000 0.218 177 D C -0.172 176.129 176.300 0.002 0.000 1.183 177 D CA -0.288 53.714 54.000 0.003 0.000 0.827 177 D CB 0.276 41.076 40.800 0.001 0.000 1.034 177 D HN 0.705 nan 8.370 nan 0.000 0.510 178 R N -1.138 119.364 120.500 0.003 0.000 2.753 178 R HA 0.319 4.660 4.340 0.002 0.000 0.272 178 R C -1.808 174.496 176.300 0.006 0.000 1.034 178 R CA -1.008 55.094 56.100 0.003 0.000 0.869 178 R CB 0.132 30.431 30.300 -0.001 0.000 1.264 178 R HN -0.050 nan 8.270 nan 0.000 0.481 179 L N 2.305 123.532 121.223 0.007 0.000 2.485 179 L HA 0.328 4.669 4.340 0.002 0.000 0.279 179 L C -0.620 176.257 176.870 0.011 0.000 1.124 179 L CA 0.769 55.615 54.840 0.011 0.000 0.888 179 L CB -0.171 41.895 42.059 0.012 0.000 1.217 179 L HN 0.594 nan 8.230 nan 0.000 0.464 180 K N 2.010 122.419 120.400 0.014 0.000 2.211 180 K HA 0.530 4.851 4.320 0.002 0.000 0.237 180 K C 0.004 176.620 176.600 0.026 0.000 1.002 180 K CA -0.649 55.647 56.287 0.016 0.000 0.885 180 K CB 1.266 33.774 32.500 0.013 0.000 1.136 180 K HN 0.662 nan 8.250 nan 0.000 0.448 181 T N -0.895 113.677 114.554 0.031 0.000 2.900 181 T HA 0.076 4.428 4.350 0.002 0.000 0.307 181 T C 0.261 174.993 174.700 0.055 0.000 1.065 181 T CA -0.546 61.582 62.100 0.046 0.000 1.105 181 T CB 0.698 69.596 68.868 0.049 0.000 0.979 181 T HN 0.271 nan 8.240 nan 0.000 0.544 182 E N 2.311 122.552 120.200 0.068 0.000 2.349 182 E HA 0.298 4.649 4.350 0.002 0.000 0.265 182 E C -2.094 174.561 176.600 0.092 0.000 1.064 182 E CA -1.908 54.534 56.400 0.070 0.000 0.886 182 E CB 0.562 30.300 29.700 0.064 0.000 1.036 182 E HN 0.565 nan 8.360 nan 0.000 0.413 183 P HA -0.070 nan 4.420 nan 0.000 0.265 183 P C -0.288 177.102 177.300 0.149 0.000 1.187 183 P CA 0.170 63.342 63.100 0.118 0.000 0.766 183 P CB 0.074 31.833 31.700 0.098 0.000 0.820 184 F N 3.243 123.206 119.950 0.021 0.000 2.533 184 F HA 0.059 4.587 4.527 0.002 0.000 0.378 184 F C 0.559 176.398 175.800 0.066 0.000 1.070 184 F CA 0.321 58.311 58.000 -0.016 0.000 1.172 184 F CB 0.094 38.988 39.000 -0.176 0.000 1.085 184 F HN 0.273 nan 8.300 nan 0.000 0.552 185 E N 6.606 126.441 120.200 -0.607 0.000 2.145 185 E HA 0.057 4.408 4.350 0.002 0.000 0.262 185 E C 0.692 176.830 176.600 -0.771 0.000 0.883 185 E CA -0.406 55.708 56.400 -0.478 0.000 0.748 185 E CB 1.020 30.612 29.700 -0.180 0.000 1.140 185 E HN 0.699 nan 8.360 nan 0.000 0.417 186 E N 3.203 122.994 120.200 -0.681 0.000 2.110 186 E HA -0.237 4.114 4.350 0.002 0.000 0.193 186 E C 0.701 177.268 176.600 -0.055 0.000 0.988 186 E CA 1.123 57.303 56.400 -0.367 0.000 0.804 186 E CB 0.003 29.699 29.700 -0.006 0.000 0.745 186 E HN 0.319 nan 8.360 nan 0.000 0.458 187 N N 1.556 120.223 118.700 -0.054 0.000 2.120 187 N HA -0.139 4.602 4.740 0.002 0.000 0.188 187 N C 2.105 177.615 175.510 -0.001 0.000 1.024 187 N CA 2.170 55.216 53.050 -0.007 0.000 0.852 187 N CB -0.466 38.014 38.487 -0.012 0.000 1.003 187 N HN 0.447 nan 8.380 nan 0.000 0.424 188 S N -0.150 115.535 115.700 -0.025 0.000 2.414 188 S HA -0.049 4.422 4.470 0.002 0.000 0.227 188 S C 1.961 176.585 174.600 0.040 0.000 1.022 188 S CA 0.164 58.363 58.200 -0.003 0.000 0.958 188 S CB -0.762 62.431 63.200 -0.010 0.000 0.797 188 S HN 0.327 nan 8.310 nan 0.000 0.493 189 F N 2.699 122.596 119.950 -0.088 0.000 2.095 189 F HA -0.032 4.496 4.527 0.002 0.000 0.298 189 F C 1.950 177.812 175.800 0.104 0.000 1.104 189 F CA 1.449 59.470 58.000 0.035 0.000 1.232 189 F CB -0.425 38.632 39.000 0.095 0.000 0.987 189 F HN 0.147 nan 8.300 nan 0.000 0.475 190 L N 0.245 121.475 121.223 0.012 0.000 1.994 190 L HA -0.210 4.131 4.340 0.002 0.000 0.208 190 L C 2.601 179.445 176.870 -0.044 0.000 1.071 190 L CA 2.042 56.846 54.840 -0.060 0.000 0.745 190 L CB -1.044 41.050 42.059 0.059 0.000 0.892 190 L HN 0.304 nan 8.230 nan 0.000 0.431 191 E N -0.235 119.955 120.200 -0.016 0.000 2.110 191 E HA -0.264 4.088 4.350 0.002 0.000 0.193 191 E C 2.027 178.612 176.600 -0.026 0.000 0.988 191 E CA 1.251 57.645 56.400 -0.010 0.000 0.804 191 E CB -0.263 29.434 29.700 -0.005 0.000 0.745 191 E HN 0.390 nan 8.360 nan 0.000 0.458 192 Q N -0.032 119.740 119.800 -0.047 0.000 2.119 192 Q HA -0.013 4.328 4.340 0.002 0.000 0.201 192 Q C 0.953 176.894 176.000 -0.099 0.000 0.972 192 Q CA 0.581 56.348 55.803 -0.061 0.000 0.847 192 Q CB -0.687 28.025 28.738 -0.043 0.000 0.903 192 Q HN 0.359 nan 8.270 nan 0.000 0.433 196 E N 1.480 121.577 120.200 -0.173 0.000 2.166 196 E HA 0.087 4.438 4.350 0.002 0.000 0.192 196 E C 1.479 177.908 176.600 -0.285 0.000 0.967 196 E CA 0.652 56.938 56.400 -0.190 0.000 0.840 196 E CB 0.513 30.117 29.700 -0.161 0.000 0.795 196 E HN 0.240 nan 8.360 nan 0.000 0.470 197 K N 0.152 120.243 120.400 -0.515 0.000 2.365 197 K HA 0.111 4.432 4.320 0.002 0.000 0.195 197 K C 2.067 178.272 176.600 -0.658 0.000 1.079 197 K CA 0.013 55.864 56.287 -0.727 0.000 0.979 197 K CB 0.178 31.933 32.500 -1.242 0.000 0.929 197 K HN 0.031 nan 8.250 nan 0.000 0.523 198 L N 2.916 123.812 121.223 -0.544 0.000 2.013 198 L HA -0.128 4.214 4.340 0.002 0.000 0.212 198 L C -1.083 175.737 176.870 -0.082 0.000 1.073 198 L CA 2.004 56.745 54.840 -0.165 0.000 0.753 198 L CB -1.116 40.954 42.059 0.018 0.000 0.890 198 L HN 0.014 nan 8.230 nan 0.000 0.432 199 P HA -0.216 nan 4.420 nan 0.000 0.215 199 P C 1.362 178.633 177.300 -0.048 0.000 1.157 199 P CA 1.787 64.854 63.100 -0.056 0.000 0.874 199 P CB 0.056 31.718 31.700 -0.063 0.000 0.790 200 E N -1.071 119.086 120.200 -0.072 0.000 2.122 200 E HA -0.018 4.333 4.350 0.002 0.000 0.190 200 E C 2.038 178.621 176.600 -0.028 0.000 0.977 200 E CA 0.723 57.092 56.400 -0.052 0.000 0.820 200 E CB -0.520 29.141 29.700 -0.065 0.000 0.770 200 E HN 0.019 nan 8.360 nan 0.000 0.462 201 A N 0.521 123.321 122.820 -0.033 0.000 1.933 201 A HA -0.205 4.116 4.320 0.002 0.000 0.218 201 A C 2.356 179.986 177.584 0.077 0.000 1.175 201 A CA 1.478 53.544 52.037 0.048 0.000 0.628 201 A CB -0.946 18.132 19.000 0.130 0.000 0.814 201 A HN 0.644 nan 8.150 nan 0.000 0.444 202 C N -1.265 118.072 119.300 0.061 0.000 2.626 202 C HA 0.426 4.887 4.460 0.002 0.000 0.266 202 C C 1.383 176.388 174.990 0.024 0.000 1.317 202 C CA -0.141 58.910 59.018 0.054 0.000 1.716 202 C CB -2.101 25.672 27.740 0.053 0.000 1.819 202 C HN 0.397 nan 8.230 nan 0.000 0.578 203 S N 1.392 117.101 115.700 0.015 0.000 2.457 203 S HA 0.268 4.739 4.470 0.002 0.000 0.294 203 S C 1.382 175.985 174.600 0.005 0.000 1.201 203 S CA -0.459 57.743 58.200 0.003 0.000 1.112 203 S CB -0.246 62.951 63.200 -0.004 0.000 1.018 203 S HN 0.442 nan 8.310 nan 0.000 0.511 204 I N 4.918 125.485 120.570 -0.005 0.000 2.142 204 I HA -0.028 4.144 4.170 0.002 0.000 0.240 204 I C 2.096 178.215 176.117 0.003 0.000 1.078 204 I CA 1.655 62.947 61.300 -0.013 0.000 1.343 204 I CB -2.418 35.557 38.000 -0.041 0.000 1.046 204 I HN 0.905 nan 8.210 nan 0.000 0.405 205 G N 2.479 111.282 108.800 0.004 0.000 2.596 205 G HA2 -0.375 3.586 3.960 0.002 0.000 0.295 205 G HA3 -0.375 3.586 3.960 0.002 0.000 0.295 205 G C 0.430 175.358 174.900 0.046 0.000 1.240 205 G CA 0.772 45.882 45.100 0.017 0.000 0.985 205 G HN 0.491 nan 8.290 nan 0.000 0.555 206 D N 0.958 121.407 120.400 0.082 0.000 2.349 206 D HA 0.385 5.027 4.640 0.002 0.000 0.224 206 D C 1.792 178.248 176.300 0.260 0.000 1.029 206 D CA 1.319 55.435 54.000 0.193 0.000 0.879 206 D CB -0.266 40.725 40.800 0.320 0.000 0.906 206 D HN 2.164 nan 8.370 nan 0.000 0.528 207 G N 0.547 109.431 108.800 0.139 0.000 2.213 207 G HA2 -0.384 3.577 3.960 0.002 0.000 0.236 207 G HA3 -0.384 3.577 3.960 0.002 0.000 0.236 207 G C 1.073 176.074 174.900 0.168 0.000 0.991 207 G CA 0.298 45.493 45.100 0.158 0.000 0.629 207 G HN 0.419 nan 8.290 nan 0.000 0.517 208 K N 0.962 121.358 120.400 -0.007 0.000 2.063 208 K HA -0.059 4.262 4.320 0.002 0.000 0.208 208 K C 0.005 176.548 176.600 -0.094 0.000 1.048 208 K CA 1.801 57.948 56.287 -0.234 0.000 0.928 208 K CB -0.485 31.625 32.500 -0.650 0.000 0.713 208 K HN 0.418 nan 8.250 nan 0.000 0.442 209 P HA -0.201 nan 4.420 nan 0.000 0.215 209 P C 1.115 178.458 177.300 0.073 0.000 1.157 209 P CA 1.100 64.206 63.100 0.009 0.000 0.874 209 P CB -0.077 31.640 31.700 0.029 0.000 0.790 210 F N 0.458 120.386 119.950 -0.038 0.000 2.069 210 F HA -0.118 4.410 4.527 0.002 0.000 0.298 210 F C 1.167 176.962 175.800 -0.008 0.000 1.113 210 F CA 1.006 58.987 58.000 -0.032 0.000 1.214 210 F CB -1.024 37.928 39.000 -0.079 0.000 0.978 210 F HN -0.316 nan 8.300 nan 0.000 0.474 214 L N 1.300 122.475 121.223 -0.080 0.000 3.184 214 L HA 0.297 4.638 4.340 0.002 0.000 0.283 214 L C 1.198 178.025 176.870 -0.072 0.000 1.218 214 L CA 0.085 54.900 54.840 -0.043 0.000 1.028 214 L CB 0.578 42.671 42.059 0.057 0.000 1.400 214 L HN -0.131 nan 8.230 nan 0.000 0.591 215 Q N 0.144 119.875 119.800 -0.115 0.000 2.245 215 Q HA -0.087 4.254 4.340 0.002 0.000 0.201 215 Q C 1.161 177.208 176.000 0.078 0.000 0.955 215 Q CA 1.057 56.838 55.803 -0.037 0.000 0.870 215 Q CB 0.137 28.827 28.738 -0.080 0.000 0.945 215 Q HN 0.416 nan 8.270 nan 0.000 0.461 216 D N 0.654 121.079 120.400 0.043 0.000 2.097 216 D HA -0.142 4.500 4.640 0.002 0.000 0.195 216 D C 1.984 178.320 176.300 0.060 0.000 0.989 216 D CA 0.670 54.697 54.000 0.046 0.000 0.827 216 D CB -0.077 40.739 40.800 0.026 0.000 0.966 216 D HN 0.122 nan 8.370 nan 0.000 0.456 217 L N -0.092 121.175 121.223 0.073 0.000 2.056 217 L HA -0.060 4.282 4.340 0.002 0.000 0.207 217 L C 1.105 178.043 176.870 0.113 0.000 1.078 217 L CA 1.097 55.985 54.840 0.081 0.000 0.749 217 L CB -0.710 41.402 42.059 0.088 0.000 0.901 217 L HN 0.016 nan 8.230 nan 0.000 0.433 221 V N 1.894 121.751 119.914 -0.095 0.000 2.307 221 V HA -0.190 3.931 4.120 0.002 0.000 0.245 221 V C 3.023 179.012 176.094 -0.176 0.000 1.045 221 V CA 2.950 65.184 62.300 -0.111 0.000 1.024 221 V CB -1.221 30.557 31.823 -0.075 0.000 0.651 221 V HN 0.849 nan 8.190 nan 0.000 0.449 222 T N -2.532 111.838 114.554 -0.307 0.000 2.788 222 T HA -0.218 4.133 4.350 0.002 0.000 0.268 222 T C 1.799 176.383 174.700 -0.194 0.000 1.044 222 T CA 2.038 63.956 62.100 -0.303 0.000 1.139 222 T CB -0.792 67.810 68.868 -0.444 0.000 0.867 222 T HN 0.436 nan 8.240 nan 0.000 0.454 223 T N 1.827 116.286 114.554 -0.158 0.000 2.720 223 T HA -0.156 4.196 4.350 0.002 0.000 0.268 223 T C 2.016 176.664 174.700 -0.086 0.000 1.037 223 T CA 1.738 63.774 62.100 -0.107 0.000 1.144 223 T CB -0.479 68.341 68.868 -0.079 0.000 0.864 223 T HN 0.539 nan 8.240 nan 0.000 0.444 224 Q N 1.484 121.235 119.800 -0.081 0.000 2.084 224 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 224 Q C 2.104 178.066 176.000 -0.063 0.000 0.978 224 Q CA 2.179 57.945 55.803 -0.061 0.000 0.844 224 Q CB -0.321 28.387 28.738 -0.050 0.000 0.898 224 Q HN 0.702 nan 8.270 nan 0.000 0.426 225 E N -0.927 119.225 120.200 -0.079 0.000 2.077 225 E HA -0.157 4.195 4.350 0.002 0.000 0.193 225 E C 1.852 178.408 176.600 -0.075 0.000 0.989 225 E CA 1.491 57.846 56.400 -0.075 0.000 0.800 225 E CB -0.143 29.506 29.700 -0.086 0.000 0.746 225 E HN 0.260 nan 8.360 nan 0.000 0.452 226 V N 1.206 121.066 119.914 -0.091 0.000 2.282 226 V HA -0.347 3.775 4.120 0.002 0.000 0.249 226 V C 2.476 178.534 176.094 -0.061 0.000 1.057 226 V CA 2.468 64.717 62.300 -0.084 0.000 1.032 226 V CB -0.653 31.112 31.823 -0.097 0.000 0.645 226 V HN 0.402 nan 8.190 nan 0.000 0.447 227 Q N -1.131 118.636 119.800 -0.056 0.000 2.172 227 Q HA -0.112 4.229 4.340 0.002 0.000 0.200 227 Q C 2.313 178.292 176.000 -0.035 0.000 0.964 227 Q CA 1.357 57.135 55.803 -0.042 0.000 0.855 227 Q CB -0.181 28.534 28.738 -0.038 0.000 0.918 227 Q HN 0.531 nan 8.270 nan 0.000 0.444 228 V N 0.281 120.173 119.914 -0.038 0.000 2.379 228 V HA -0.121 4.000 4.120 0.002 0.000 0.245 228 V C 1.945 178.021 176.094 -0.030 0.000 1.044 228 V CA 1.845 64.126 62.300 -0.031 0.000 1.036 228 V CB -0.611 31.194 31.823 -0.031 0.000 0.664 228 V HN 0.481 nan 8.190 nan 0.000 0.453 229 G N -0.860 107.918 108.800 -0.036 0.000 2.990 229 G HA2 0.231 4.193 3.960 0.002 0.000 0.206 229 G HA3 0.231 4.193 3.960 0.002 0.000 0.206 229 G C 0.497 175.379 174.900 -0.028 0.000 1.169 229 G CA 0.846 45.926 45.100 -0.033 0.000 0.819 229 G HN 0.649 nan 8.290 nan 0.000 0.517 230 Q N 0.000 119.784 119.800 -0.026 0.000 2.315 230 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 230 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 230 Q CB 0.000 nan 28.738 nan 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481