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 3dky_1_C DATA FIRST_RESID 4 DATA SEQUENCE EKARYFTFLL YPESIPSDWE LKLETLGVPM AISPLHDKDK SSIKGQKYKK DATA SEQUENCE AHYHVLYIAK NPVTADSVRK KIKLLLGEKS LAMVQVVLNV ENMYLYLTHE DATA SEQUENCE SKDAIAKKKH VYDKADIKLI NNFDIDRYVT LDVEEKTELF NVVVSLIRAY DATA SEQUENCE TLQNIFDLYD FIDENGETYG LTINLVNEVI AGKTGFMKLL FDGAYQRSKR DATA SEQUENCE G 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.649 176.600 0.081 0.000 1.382 4 E CA 0.000 56.433 56.400 0.055 0.000 0.976 4 E CB 0.000 29.727 29.700 0.044 0.000 0.812 5 K N 0.908 121.350 120.400 0.071 0.000 2.203 5 K HA 0.908 5.224 4.320 -0.006 0.000 0.251 5 K C -0.943 175.687 176.600 0.049 0.000 0.944 5 K CA -0.650 55.693 56.287 0.095 0.000 0.829 5 K CB 2.076 34.623 32.500 0.078 0.000 1.125 5 K HN 0.501 nan 8.250 nan 0.000 0.430 6 A N 1.254 124.104 122.820 0.050 0.000 2.586 6 A HA 0.390 4.707 4.320 -0.006 0.000 0.290 6 A C -0.306 177.175 177.584 -0.172 0.000 1.086 6 A CA -0.704 51.258 52.037 -0.125 0.000 0.665 6 A CB 1.391 20.233 19.000 -0.263 0.000 1.279 6 A HN 0.772 nan 8.150 nan 0.000 0.423 7 R N -1.133 119.173 120.500 -0.323 0.000 2.128 7 R HA 0.135 4.472 4.340 -0.006 0.000 0.211 7 R C -0.650 175.411 176.300 -0.400 0.000 1.067 7 R CA 0.960 56.846 56.100 -0.357 0.000 1.010 7 R CB 0.007 29.892 30.300 -0.693 0.000 0.922 7 R HN 0.671 nan 8.270 nan 0.000 0.457 8 Y N 0.081 120.243 120.300 -0.231 0.000 2.335 8 Y HA 0.340 4.887 4.550 -0.006 0.000 0.339 8 Y C -0.387 175.266 175.900 -0.411 0.000 0.987 8 Y CA -0.860 57.155 58.100 -0.142 0.000 1.140 8 Y CB 0.618 39.037 38.460 -0.068 0.000 1.173 8 Y HN -0.190 nan 8.280 nan 0.000 0.486 9 F N 0.022 120.127 119.950 0.258 0.000 2.631 9 F HA 0.756 5.279 4.527 -0.006 0.000 0.328 9 F C 0.178 175.988 175.800 0.017 0.000 1.067 9 F CA -1.164 56.919 58.000 0.138 0.000 0.969 9 F CB 2.108 41.188 39.000 0.134 0.000 1.332 9 F HN 0.245 nan 8.300 nan 0.000 0.490 10 T N 0.982 115.630 114.554 0.157 0.000 2.903 10 T HA 0.781 5.128 4.350 -0.006 0.000 0.299 10 T C -1.577 173.108 174.700 -0.024 0.000 1.093 10 T CA -0.448 61.596 62.100 -0.092 0.000 1.002 10 T CB 0.981 69.801 68.868 -0.081 0.000 1.127 10 T HN 0.532 nan 8.240 nan 0.000 0.488 11 F N 1.485 121.479 119.950 0.073 0.000 2.789 11 F HA 0.870 5.393 4.527 -0.006 0.000 0.319 11 F C -2.382 173.406 175.800 -0.019 0.000 1.168 11 F CA -1.736 56.273 58.000 0.016 0.000 0.934 11 F CB 0.419 39.394 39.000 -0.042 0.000 1.375 11 F HN 0.432 nan 8.300 nan 0.000 0.480 12 L N 2.174 123.548 121.223 0.252 0.000 2.346 12 L HA 0.652 4.989 4.340 -0.006 0.000 0.276 12 L C -0.832 175.921 176.870 -0.194 0.000 1.006 12 L CA -0.530 54.255 54.840 -0.091 0.000 0.817 12 L CB 1.740 43.572 42.059 -0.378 0.000 1.272 12 L HN 0.586 nan 8.230 nan 0.000 0.421 13 L N 3.146 124.247 121.223 -0.203 0.000 2.296 13 L HA 0.486 4.823 4.340 -0.006 0.000 0.286 13 L C -1.144 175.508 176.870 -0.362 0.000 1.023 13 L CA -0.521 54.200 54.840 -0.199 0.000 0.812 13 L CB 1.261 43.306 42.059 -0.023 0.000 1.223 13 L HN 0.522 nan 8.230 nan 0.000 0.421 14 Y N 4.147 124.405 120.300 -0.070 0.000 2.335 14 Y HA 0.240 4.786 4.550 -0.006 0.000 0.339 14 Y C -1.538 174.268 175.900 -0.157 0.000 0.987 14 Y CA -1.763 56.276 58.100 -0.102 0.000 1.140 14 Y CB 1.251 39.668 38.460 -0.072 0.000 1.173 14 Y HN 0.490 nan 8.280 nan 0.000 0.486 15 P HA -0.210 nan 4.420 nan 0.000 0.219 15 P C 0.567 177.827 177.300 -0.066 0.000 1.146 15 P CA 1.563 64.575 63.100 -0.146 0.000 0.808 15 P CB 0.263 31.867 31.700 -0.160 0.000 0.779 16 E N -0.659 119.532 120.200 -0.015 0.000 2.371 16 E HA -0.019 4.327 4.350 -0.006 0.000 0.194 16 E C 0.953 177.549 176.600 -0.007 0.000 1.012 16 E CA 0.848 57.240 56.400 -0.013 0.000 0.860 16 E CB -0.609 29.077 29.700 -0.022 0.000 0.811 16 E HN 0.210 nan 8.360 nan 0.000 0.502 17 S N 0.589 116.294 115.700 0.008 0.000 2.809 17 S HA 0.364 4.830 4.470 -0.006 0.000 0.248 17 S C 0.122 174.727 174.600 0.008 0.000 1.071 17 S CA -0.897 57.310 58.200 0.011 0.000 1.059 17 S CB -0.886 62.325 63.200 0.018 0.000 0.923 17 S HN 0.390 nan 8.310 nan 0.000 0.516 18 I N -2.414 118.148 120.570 -0.014 0.000 2.619 18 I HA 0.711 4.877 4.170 -0.006 0.000 0.292 18 I C -3.161 172.978 176.117 0.038 0.000 1.100 18 I CA -2.657 58.641 61.300 -0.004 0.000 1.043 18 I CB 1.374 39.322 38.000 -0.087 0.000 1.239 18 I HN -0.213 nan 8.210 nan 0.000 0.420 19 P HA 0.070 nan 4.420 nan 0.000 0.271 19 P C 0.728 178.170 177.300 0.236 0.000 1.233 19 P CA -0.139 63.044 63.100 0.139 0.000 0.795 19 P CB 0.524 32.305 31.700 0.134 0.000 0.936 20 S N -0.478 115.343 115.700 0.202 0.000 2.428 20 S HA -0.133 4.334 4.470 -0.006 0.000 0.230 20 S C 1.008 175.780 174.600 0.286 0.000 1.014 20 S CA 1.088 59.440 58.200 0.254 0.000 0.957 20 S CB -0.785 62.504 63.200 0.148 0.000 0.784 20 S HN 0.613 nan 8.310 nan 0.000 0.499 21 D N 1.373 121.880 120.400 0.179 0.000 2.336 21 D HA -0.034 4.603 4.640 -0.006 0.000 0.228 21 D C 1.579 177.886 176.300 0.012 0.000 1.120 21 D CA -0.330 53.700 54.000 0.050 0.000 0.839 21 D CB -0.904 39.912 40.800 0.027 0.000 0.932 21 D HN 0.693 nan 8.370 nan 0.000 0.509 22 W N 1.426 122.733 121.300 0.011 0.000 2.305 22 W HA -0.221 4.435 4.660 -0.006 0.000 0.308 22 W C 1.339 177.852 176.519 -0.010 0.000 1.226 22 W CA 1.259 58.608 57.345 0.006 0.000 1.253 22 W CB -1.137 28.334 29.460 0.018 0.000 1.146 22 W HN 0.191 nan 8.180 nan 0.000 0.507 23 E N 0.691 120.094 120.200 -1.329 0.000 2.110 23 E HA -0.214 4.132 4.350 -0.006 0.000 0.193 23 E C 2.305 178.595 176.600 -0.517 0.000 0.988 23 E CA 1.426 57.083 56.400 -1.238 0.000 0.804 23 E CB -0.202 28.693 29.700 -1.342 0.000 0.745 23 E HN 0.189 nan 8.360 nan 0.000 0.458 24 L N 0.923 121.936 121.223 -0.349 0.000 2.179 24 L HA -0.051 4.285 4.340 -0.006 0.000 0.208 24 L C 1.955 178.762 176.870 -0.105 0.000 1.096 24 L CA 1.455 56.186 54.840 -0.182 0.000 0.779 24 L CB -0.046 41.937 42.059 -0.127 0.000 0.922 24 L HN -0.062 nan 8.230 nan 0.000 0.443 25 K N -0.839 119.516 120.400 -0.074 0.000 2.057 25 K HA -0.084 4.233 4.320 -0.006 0.000 0.206 25 K C 2.011 178.621 176.600 0.017 0.000 1.050 25 K CA 1.210 57.495 56.287 -0.004 0.000 0.935 25 K CB -0.190 32.337 32.500 0.045 0.000 0.715 25 K HN 0.296 nan 8.250 nan 0.000 0.439 26 L N 0.856 122.089 121.223 0.016 0.000 2.083 26 L HA -0.202 4.134 4.340 -0.006 0.000 0.209 26 L C 2.449 179.335 176.870 0.027 0.000 1.083 26 L CA 1.179 56.056 54.840 0.062 0.000 0.752 26 L CB -0.363 41.744 42.059 0.081 0.000 0.899 26 L HN 0.288 nan 8.230 nan 0.000 0.433 27 E N 0.008 120.189 120.200 -0.031 0.000 2.130 27 E HA -0.274 4.073 4.350 -0.006 0.000 0.196 27 E C 2.105 178.702 176.600 -0.005 0.000 0.998 27 E CA 2.046 58.428 56.400 -0.031 0.000 0.806 27 E CB 0.060 29.724 29.700 -0.061 0.000 0.738 27 E HN 0.572 nan 8.360 nan 0.000 0.459 28 T N -0.862 113.693 114.554 0.002 0.000 2.777 28 T HA -0.142 4.204 4.350 -0.006 0.000 0.266 28 T C 1.952 176.667 174.700 0.026 0.000 1.040 28 T CA 1.144 63.250 62.100 0.011 0.000 1.141 28 T CB -0.551 68.324 68.868 0.012 0.000 0.868 28 T HN 0.208 nan 8.240 nan 0.000 0.444 29 L N 1.168 122.419 121.223 0.047 0.000 2.283 29 L HA -0.029 4.307 4.340 -0.006 0.000 0.217 29 L C 2.514 179.408 176.870 0.039 0.000 1.104 29 L CA 1.304 56.184 54.840 0.067 0.000 0.772 29 L CB -1.101 41.039 42.059 0.135 0.000 0.899 29 L HN 0.744 nan 8.230 nan 0.000 0.439 30 G N -1.225 107.587 108.800 0.020 0.000 2.234 30 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.260 30 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.260 30 G C 0.352 175.246 174.900 -0.009 0.000 0.987 30 G CA 0.183 45.288 45.100 0.007 0.000 0.625 30 G HN 0.148 nan 8.290 nan 0.000 0.532 31 V N 2.707 122.596 119.914 -0.041 0.000 2.546 31 V HA 0.485 4.602 4.120 -0.006 0.000 0.284 31 V C -1.702 174.344 176.094 -0.079 0.000 1.050 31 V CA -1.312 60.911 62.300 -0.128 0.000 0.981 31 V CB 1.612 33.205 31.823 -0.385 0.000 0.990 31 V HN 0.133 nan 8.190 nan 0.000 0.474 32 P HA 0.419 nan 4.420 nan 0.000 0.281 32 P C -0.702 176.700 177.300 0.170 0.000 1.252 32 P CA -0.116 63.069 63.100 0.143 0.000 0.778 32 P CB 0.597 32.446 31.700 0.248 0.000 0.895 33 M N 2.014 121.675 119.600 0.101 0.000 2.619 33 M HA 0.708 5.185 4.480 -0.006 0.000 0.297 33 M C -0.812 175.233 176.300 -0.424 0.000 1.229 33 M CA -0.748 54.499 55.300 -0.088 0.000 0.860 33 M CB 2.729 35.314 32.600 -0.025 0.000 1.741 33 M HN 0.236 nan 8.290 nan 0.000 0.462 34 A N 2.813 125.179 122.820 -0.757 0.000 2.343 34 A HA 0.878 5.195 4.320 -0.006 0.000 0.316 34 A C -1.130 176.212 177.584 -0.403 0.000 1.104 34 A CA -0.617 50.962 52.037 -0.763 0.000 0.768 34 A CB 0.671 18.923 19.000 -1.247 0.000 1.213 34 A HN 0.812 nan 8.150 nan 0.000 0.456 35 I N 2.394 122.802 120.570 -0.271 0.000 2.406 35 I HA 0.311 4.478 4.170 -0.006 0.000 0.290 35 I C 0.797 176.828 176.117 -0.144 0.000 0.999 35 I CA -0.553 60.644 61.300 -0.170 0.000 1.124 35 I CB 2.176 40.105 38.000 -0.118 0.000 1.289 35 I HN 0.749 nan 8.210 nan 0.000 0.441 36 S N 5.658 121.310 115.700 -0.079 0.000 2.596 36 S HA 0.364 4.830 4.470 -0.006 0.000 0.260 36 S C -2.516 172.107 174.600 0.037 0.000 1.336 36 S CA -1.010 57.158 58.200 -0.054 0.000 0.993 36 S CB -0.168 63.039 63.200 0.012 0.000 0.923 36 S HN 0.326 nan 8.310 nan 0.000 0.567 37 P HA 0.136 nan 4.420 nan 0.000 0.272 37 P C -0.243 177.041 177.300 -0.026 0.000 1.230 37 P CA -0.611 62.481 63.100 -0.012 0.000 0.788 37 P CB 0.276 31.906 31.700 -0.117 0.000 0.949 38 L N 3.623 124.896 121.223 0.084 0.000 2.698 38 L HA -0.049 4.287 4.340 -0.006 0.000 0.272 38 L C 0.564 177.234 176.870 -0.334 0.000 1.154 38 L CA 0.260 54.967 54.840 -0.222 0.000 0.964 38 L CB -0.474 41.480 42.059 -0.175 0.000 1.272 38 L HN 0.432 nan 8.230 nan 0.000 0.483 39 H N 4.514 123.204 119.070 -0.633 0.000 3.198 39 H HA -0.021 4.532 4.556 -0.006 0.000 0.255 39 H C 0.143 175.375 175.328 -0.160 0.000 1.729 39 H CA -0.047 55.674 56.048 -0.545 0.000 1.495 39 H CB 0.277 29.491 29.762 -0.913 0.000 1.807 39 H HN 0.742 nan 8.280 nan 0.000 0.554 40 D N 0.308 120.754 120.400 0.077 0.000 2.338 40 D HA -0.059 4.578 4.640 -0.006 0.000 0.208 40 D C 0.729 176.983 176.300 -0.075 0.000 0.997 40 D CA 0.249 54.275 54.000 0.043 0.000 0.880 40 D CB 0.208 41.002 40.800 -0.012 0.000 0.980 40 D HN 0.223 nan 8.370 nan 0.000 0.509 41 K N 0.550 120.838 120.400 -0.187 0.000 2.827 41 K HA 0.151 4.468 4.320 -0.006 0.000 0.222 41 K C -0.785 175.562 176.600 -0.421 0.000 1.114 41 K CA -0.327 55.444 56.287 -0.859 0.000 1.206 41 K CB 0.193 31.946 32.500 -1.244 0.000 1.035 41 K HN 0.093 nan 8.250 nan 0.000 0.464 42 D N 2.848 123.283 120.400 0.059 0.000 2.339 42 D HA -0.015 4.622 4.640 -0.006 0.000 0.256 42 D C -0.244 176.198 176.300 0.238 0.000 1.214 42 D CA -0.045 54.105 54.000 0.249 0.000 0.877 42 D CB 0.673 41.741 40.800 0.447 0.000 1.111 42 D HN 0.055 nan 8.370 nan 0.000 0.478 43 K N 0.791 121.302 120.400 0.185 0.000 2.472 43 K HA 0.151 4.468 4.320 -0.006 0.000 0.280 43 K C -0.081 176.611 176.600 0.154 0.000 1.028 43 K CA -0.264 56.141 56.287 0.197 0.000 1.045 43 K CB 0.830 33.401 32.500 0.119 0.000 0.902 43 K HN 0.072 nan 8.250 nan 0.000 0.478 44 S N 2.147 117.928 115.700 0.135 0.000 2.541 44 S HA 0.225 4.692 4.470 -0.006 0.000 0.283 44 S C 0.255 174.888 174.600 0.055 0.000 1.196 44 S CA -0.637 57.620 58.200 0.094 0.000 1.062 44 S CB 0.592 63.841 63.200 0.081 0.000 1.009 44 S HN 0.695 nan 8.310 nan 0.000 0.502 45 S N 3.440 119.169 115.700 0.048 0.000 2.634 45 S HA 0.260 4.726 4.470 -0.006 0.000 0.221 45 S C 0.204 174.815 174.600 0.018 0.000 0.952 45 S CA -0.368 57.851 58.200 0.032 0.000 0.930 45 S CB -0.654 62.567 63.200 0.036 0.000 0.780 45 S HN 0.572 nan 8.310 nan 0.000 0.498 46 I N 2.424 123.002 120.570 0.014 0.000 2.575 46 I HA 0.214 4.380 4.170 -0.006 0.000 0.285 46 I C 0.457 176.571 176.117 -0.005 0.000 1.085 46 I CA -0.260 61.041 61.300 0.003 0.000 1.403 46 I CB 0.497 38.497 38.000 -0.001 0.000 1.409 46 I HN 0.073 nan 8.210 nan 0.000 0.557 47 K N 3.978 124.373 120.400 -0.008 0.000 2.382 47 K HA 0.355 4.672 4.320 -0.006 0.000 0.275 47 K C 1.134 177.721 176.600 -0.022 0.000 1.009 47 K CA 0.896 57.175 56.287 -0.013 0.000 0.970 47 K CB 0.214 32.707 32.500 -0.012 0.000 0.934 47 K HN 0.822 nan 8.250 nan 0.000 0.479 48 G N 2.382 111.164 108.800 -0.029 0.000 4.526 48 G HA2 -0.366 3.591 3.960 -0.006 0.000 0.217 48 G HA3 -0.366 3.591 3.960 -0.006 0.000 0.217 48 G C 0.016 174.883 174.900 -0.054 0.000 1.428 48 G CA 0.289 45.365 45.100 -0.039 0.000 0.928 48 G HN 0.704 nan 8.290 nan 0.000 0.639 49 Q N 1.598 121.369 119.800 -0.048 0.000 2.315 49 Q HA 0.281 4.617 4.340 -0.006 0.000 0.289 49 Q C 1.451 177.400 176.000 -0.085 0.000 1.044 49 Q CA 0.942 56.709 55.803 -0.060 0.000 0.920 49 Q CB 0.853 29.570 28.738 -0.035 0.000 1.214 49 Q HN 0.628 nan 8.270 nan 0.000 0.392 50 K N 3.315 123.616 120.400 -0.164 0.000 1.995 50 K HA -0.022 4.295 4.320 -0.006 0.000 0.207 50 K C -0.200 176.259 176.600 -0.235 0.000 1.041 50 K CA 1.015 57.108 56.287 -0.322 0.000 0.942 50 K CB 0.202 32.326 32.500 -0.627 0.000 0.731 50 K HN 0.596 nan 8.250 nan 0.000 0.439 51 Y N 0.903 121.204 120.300 0.001 0.000 2.487 51 Y HA 0.317 4.863 4.550 -0.006 0.000 0.337 51 Y C -0.212 175.713 175.900 0.042 0.000 1.076 51 Y CA -1.519 56.595 58.100 0.023 0.000 1.115 51 Y CB 1.471 39.942 38.460 0.018 0.000 1.235 51 Y HN -0.216 nan 8.280 nan 0.000 0.468 52 K N 1.813 122.361 120.400 0.247 0.000 2.382 52 K HA 0.044 4.361 4.320 -0.006 0.000 0.275 52 K C -0.104 176.590 176.600 0.156 0.000 1.009 52 K CA -0.405 55.974 56.287 0.153 0.000 0.970 52 K CB 0.613 33.198 32.500 0.141 0.000 0.934 52 K HN 0.539 nan 8.250 nan 0.000 0.479 53 K N 1.306 121.755 120.400 0.081 0.000 2.619 53 K HA -0.169 4.147 4.320 -0.006 0.000 0.278 53 K C -0.616 176.092 176.600 0.181 0.000 0.969 53 K CA 0.184 56.512 56.287 0.068 0.000 1.042 53 K CB 0.305 32.780 32.500 -0.042 0.000 0.845 53 K HN 0.649 nan 8.250 nan 0.000 0.497 54 A N 4.646 127.559 122.820 0.155 0.000 2.409 54 A HA 0.251 4.568 4.320 -0.006 0.000 0.267 54 A C -0.486 177.208 177.584 0.183 0.000 1.127 54 A CA -0.261 51.867 52.037 0.152 0.000 0.795 54 A CB 0.044 19.057 19.000 0.021 0.000 1.061 54 A HN 0.902 nan 8.150 nan 0.000 0.502 55 H N 0.233 119.228 119.070 -0.125 0.000 2.960 55 H HA 0.657 5.209 4.556 -0.006 0.000 0.338 55 H C -2.193 172.847 175.328 -0.481 0.000 1.261 55 H CA -1.105 54.772 56.048 -0.284 0.000 1.136 55 H CB 0.659 30.260 29.762 -0.267 0.000 1.875 55 H HN 0.441 nan 8.280 nan 0.000 0.550 56 Y N 0.024 120.058 120.300 -0.444 0.000 2.446 56 Y HA 0.361 4.908 4.550 -0.006 0.000 0.345 56 Y C 0.205 175.839 175.900 -0.444 0.000 0.984 56 Y CA -0.627 57.221 58.100 -0.420 0.000 1.058 56 Y CB 1.551 39.846 38.460 -0.276 0.000 1.220 56 Y HN 0.547 nan 8.280 nan 0.000 0.455 57 H N 1.999 121.002 119.070 -0.112 0.000 2.459 57 H HA 0.591 5.143 4.556 -0.006 0.000 0.332 57 H C -1.038 174.199 175.328 -0.151 0.000 1.094 57 H CA -0.467 55.488 56.048 -0.155 0.000 1.224 57 H CB 1.659 31.269 29.762 -0.252 0.000 1.449 57 H HN 0.356 nan 8.280 nan 0.000 0.484 58 V N 5.020 124.863 119.914 -0.118 0.000 2.495 58 V HA 0.250 4.366 4.120 -0.006 0.000 0.298 58 V C 0.158 176.020 176.094 -0.386 0.000 1.031 58 V CA -0.835 61.288 62.300 -0.294 0.000 0.871 58 V CB 2.565 34.123 31.823 -0.442 0.000 0.988 58 V HN 0.532 nan 8.190 nan 0.000 0.432 59 L N 5.338 126.397 121.223 -0.272 0.000 2.277 59 L HA 0.554 4.890 4.340 -0.006 0.000 0.284 59 L C -1.593 175.249 176.870 -0.046 0.000 1.028 59 L CA -0.623 54.119 54.840 -0.164 0.000 0.835 59 L CB 0.874 42.812 42.059 -0.202 0.000 1.215 59 L HN 0.836 nan 8.230 nan 0.000 0.425 60 Y N 6.842 127.113 120.300 -0.049 0.000 2.338 60 Y HA 0.499 5.045 4.550 -0.006 0.000 0.328 60 Y C -0.542 175.521 175.900 0.271 0.000 0.965 60 Y CA -1.235 56.911 58.100 0.075 0.000 1.208 60 Y CB 1.247 39.723 38.460 0.026 0.000 1.132 60 Y HN 0.496 nan 8.280 nan 0.000 0.469 61 I N 4.055 124.704 120.570 0.132 0.000 2.330 61 I HA 0.865 5.031 4.170 -0.006 0.000 0.286 61 I C -0.110 175.998 176.117 -0.015 0.000 1.025 61 I CA -0.747 60.677 61.300 0.206 0.000 1.197 61 I CB 1.039 39.255 38.000 0.360 0.000 1.358 61 I HN 0.720 nan 8.210 nan 0.000 0.467 62 A N 5.938 128.827 122.820 0.115 0.000 2.425 62 A HA 0.221 4.537 4.320 -0.006 0.000 0.242 62 A C 1.262 178.860 177.584 0.023 0.000 1.077 62 A CA -0.222 51.865 52.037 0.083 0.000 0.781 62 A CB 0.470 19.665 19.000 0.324 0.000 1.020 62 A HN 0.952 nan 8.150 nan 0.000 0.494 63 K N 0.364 120.772 120.400 0.013 0.000 2.009 63 K HA -0.130 4.186 4.320 -0.006 0.000 0.210 63 K C 0.185 176.788 176.600 0.006 0.000 1.049 63 K CA 1.497 57.788 56.287 0.007 0.000 0.929 63 K CB -0.092 32.414 32.500 0.009 0.000 0.714 63 K HN 0.792 nan 8.250 nan 0.000 0.440 64 N N -0.485 118.233 118.700 0.029 0.000 2.381 64 N HA 0.272 5.009 4.740 -0.006 0.000 0.294 64 N C -2.812 172.728 175.510 0.050 0.000 1.216 64 N CA -1.835 51.230 53.050 0.025 0.000 0.803 64 N CB 1.416 39.920 38.487 0.028 0.000 1.372 64 N HN -0.219 nan 8.380 nan 0.000 0.500 65 P HA -0.016 nan 4.420 nan 0.000 0.256 65 P C -0.273 177.092 177.300 0.109 0.000 1.189 65 P CA 0.132 63.265 63.100 0.055 0.000 0.808 65 P CB 0.156 31.871 31.700 0.026 0.000 0.793 66 V N 1.356 121.393 119.914 0.205 0.000 3.158 66 V HA 0.818 4.935 4.120 -0.006 0.000 0.315 66 V C 0.125 176.405 176.094 0.310 0.000 1.148 66 V CA -0.830 61.592 62.300 0.204 0.000 1.042 66 V CB 1.812 33.727 31.823 0.153 0.000 1.101 66 V HN 0.444 nan 8.190 nan 0.000 0.448 67 T N -0.882 113.781 114.554 0.182 0.000 2.874 67 T HA 0.654 5.000 4.350 -0.006 0.000 0.281 67 T C 1.337 176.133 174.700 0.161 0.000 0.994 67 T CA 0.149 62.359 62.100 0.183 0.000 1.015 67 T CB 1.270 70.192 68.868 0.089 0.000 1.028 67 T HN 1.686 nan 8.240 nan 0.000 0.523 68 A N 1.439 124.400 122.820 0.234 0.000 1.903 68 A HA -0.144 4.173 4.320 -0.006 0.000 0.219 68 A C 1.871 179.431 177.584 -0.040 0.000 1.191 68 A CA 2.149 54.288 52.037 0.170 0.000 0.638 68 A CB -1.160 17.946 19.000 0.176 0.000 0.823 68 A HN 0.900 nan 8.150 nan 0.000 0.451 69 D N -0.509 119.879 120.400 -0.019 0.000 2.277 69 D HA -0.048 4.589 4.640 -0.006 0.000 0.208 69 D C 2.313 178.559 176.300 -0.090 0.000 0.962 69 D CA 1.292 55.260 54.000 -0.053 0.000 0.865 69 D CB -0.272 40.515 40.800 -0.021 0.000 0.939 69 D HN 0.599 nan 8.370 nan 0.000 0.510 70 S N -0.300 115.347 115.700 -0.089 0.000 2.423 70 S HA -0.091 4.376 4.470 -0.006 0.000 0.231 70 S C 2.030 176.532 174.600 -0.164 0.000 1.014 70 S CA 0.512 58.657 58.200 -0.091 0.000 0.965 70 S CB -0.468 62.706 63.200 -0.042 0.000 0.785 70 S HN 0.092 nan 8.310 nan 0.000 0.495 71 V N 1.981 121.715 119.914 -0.299 0.000 2.302 71 V HA 0.001 4.117 4.120 -0.006 0.000 0.243 71 V C 2.885 178.762 176.094 -0.363 0.000 1.036 71 V CA 1.792 63.822 62.300 -0.449 0.000 1.020 71 V CB -0.749 30.595 31.823 -0.798 0.000 0.657 71 V HN 0.464 nan 8.190 nan 0.000 0.453 72 R N 0.250 120.577 120.500 -0.288 0.000 2.119 72 R HA -0.223 4.114 4.340 -0.006 0.000 0.246 72 R C 2.237 178.415 176.300 -0.204 0.000 1.146 72 R CA 1.906 57.861 56.100 -0.242 0.000 0.962 72 R CB -0.108 30.104 30.300 -0.147 0.000 0.863 72 R HN 0.472 nan 8.270 nan 0.000 0.442 73 K N -0.493 119.815 120.400 -0.153 0.000 2.314 73 K HA -0.042 4.274 4.320 -0.006 0.000 0.198 73 K C 1.941 178.478 176.600 -0.105 0.000 1.045 73 K CA 0.524 56.745 56.287 -0.110 0.000 0.988 73 K CB 0.113 32.569 32.500 -0.074 0.000 0.783 73 K HN 0.082 nan 8.250 nan 0.000 0.484 74 K N 0.989 121.315 120.400 -0.123 0.000 2.148 74 K HA -0.053 4.264 4.320 -0.006 0.000 0.204 74 K C 1.808 178.349 176.600 -0.098 0.000 1.050 74 K CA 0.819 57.055 56.287 -0.085 0.000 0.942 74 K CB 0.224 32.685 32.500 -0.066 0.000 0.724 74 K HN -0.002 nan 8.250 nan 0.000 0.446 75 I N 1.276 121.734 120.570 -0.187 0.000 2.584 75 I HA -0.153 4.013 4.170 -0.006 0.000 0.255 75 I C 1.891 177.912 176.117 -0.159 0.000 1.145 75 I CA 1.127 62.298 61.300 -0.215 0.000 1.462 75 I CB -0.622 37.098 38.000 -0.468 0.000 1.102 75 I HN 0.140 nan 8.210 nan 0.000 0.433 76 K N 0.578 120.889 120.400 -0.149 0.000 1.985 76 K HA -0.140 4.177 4.320 -0.006 0.000 0.210 76 K C 1.623 178.187 176.600 -0.059 0.000 1.047 76 K CA 1.143 57.371 56.287 -0.099 0.000 0.932 76 K CB -0.296 32.151 32.500 -0.088 0.000 0.716 76 K HN 0.080 nan 8.250 nan 0.000 0.439 77 L N 1.399 122.591 121.223 -0.052 0.000 2.784 77 L HA -0.070 4.267 4.340 -0.006 0.000 0.247 77 L C 1.484 178.344 176.870 -0.016 0.000 1.162 77 L CA 0.939 55.762 54.840 -0.029 0.000 0.881 77 L CB -0.268 41.775 42.059 -0.026 0.000 1.032 77 L HN 0.276 nan 8.230 nan 0.000 0.446 78 L N -2.273 118.939 121.223 -0.018 0.000 3.076 78 L HA 0.229 4.565 4.340 -0.006 0.000 0.271 78 L C 1.060 177.943 176.870 0.023 0.000 1.152 78 L CA 0.632 55.476 54.840 0.005 0.000 0.996 78 L CB 0.541 42.606 42.059 0.010 0.000 1.453 78 L HN 0.228 nan 8.230 nan 0.000 0.571 79 L N -0.492 120.735 121.223 0.008 0.000 3.284 79 L HA 0.452 4.788 4.340 -0.006 0.000 0.294 79 L C 0.307 177.185 176.870 0.013 0.000 1.183 79 L CA 0.463 55.321 54.840 0.030 0.000 1.056 79 L CB 1.361 43.440 42.059 0.033 0.000 1.513 79 L HN 0.261 nan 8.230 nan 0.000 0.601 80 G N 0.689 109.485 108.800 -0.007 0.000 2.528 80 G HA2 -0.141 3.816 3.960 -0.006 0.000 0.681 80 G HA3 -0.141 3.816 3.960 -0.006 0.000 0.681 80 G C -0.144 174.741 174.900 -0.025 0.000 1.340 80 G CA -0.455 44.640 45.100 -0.009 0.000 0.855 80 G HN 0.075 nan 8.290 nan 0.000 0.649 81 E N -0.259 119.927 120.200 -0.023 0.000 2.463 81 E HA -0.046 4.300 4.350 -0.006 0.000 0.201 81 E C 1.868 178.451 176.600 -0.029 0.000 1.045 81 E CA 1.119 57.501 56.400 -0.031 0.000 0.872 81 E CB 0.042 29.727 29.700 -0.025 0.000 0.797 81 E HN 0.399 nan 8.360 nan 0.000 0.538 82 K N -0.475 119.914 120.400 -0.019 0.000 2.387 82 K HA 0.058 4.374 4.320 -0.006 0.000 0.203 82 K C 1.404 178.015 176.600 0.019 0.000 1.030 82 K CA 0.414 56.697 56.287 -0.008 0.000 1.099 82 K CB 0.490 32.983 32.500 -0.011 0.000 0.863 82 K HN 0.059 nan 8.250 nan 0.000 0.529 83 S N 0.063 115.765 115.700 0.003 0.000 2.406 83 S HA 0.041 4.507 4.470 -0.006 0.000 0.224 83 S C 0.757 175.373 174.600 0.027 0.000 1.030 83 S CA 0.010 58.223 58.200 0.021 0.000 0.958 83 S CB -0.149 63.032 63.200 -0.031 0.000 0.811 83 S HN 0.093 nan 8.310 nan 0.000 0.489 84 L N -1.551 119.642 121.223 -0.050 0.000 2.251 84 L HA 0.990 5.327 4.340 -0.006 0.000 0.244 84 L C 0.425 177.281 176.870 -0.023 0.000 1.095 84 L CA -0.735 54.082 54.840 -0.039 0.000 0.910 84 L CB 0.364 42.315 42.059 -0.181 0.000 1.516 84 L HN 0.106 nan 8.230 nan 0.000 0.429 85 A N -0.797 122.021 122.820 -0.004 0.000 2.599 85 A HA 0.336 4.653 4.320 -0.006 0.000 0.162 85 A C 0.424 178.013 177.584 0.008 0.000 1.654 85 A CA 0.096 52.129 52.037 -0.008 0.000 1.214 85 A CB 0.213 19.220 19.000 0.013 0.000 1.505 85 A HN 0.643 nan 8.150 nan 0.000 0.481 86 M N 2.208 121.830 119.600 0.036 0.000 2.131 86 M HA 0.503 4.979 4.480 -0.006 0.000 0.345 86 M C -1.773 174.592 176.300 0.109 0.000 1.060 86 M CA -0.285 55.055 55.300 0.066 0.000 1.011 86 M CB 0.812 33.460 32.600 0.080 0.000 1.328 86 M HN -0.053 nan 8.290 nan 0.000 0.396 87 V N 5.031 125.009 119.914 0.107 0.000 2.311 87 V HA 0.307 4.424 4.120 -0.006 0.000 0.275 87 V C -0.409 175.801 176.094 0.193 0.000 1.022 87 V CA -0.502 61.910 62.300 0.187 0.000 0.830 87 V CB 1.420 33.317 31.823 0.124 0.000 1.012 87 V HN 0.756 nan 8.190 nan 0.000 0.452 88 Q N 2.741 122.652 119.800 0.185 0.000 2.227 88 Q HA 0.561 4.897 4.340 -0.006 0.000 0.245 88 Q C -0.323 175.785 176.000 0.179 0.000 0.926 88 Q CA -0.418 55.468 55.803 0.139 0.000 0.895 88 Q CB 2.232 31.007 28.738 0.061 0.000 1.230 88 Q HN 0.564 nan 8.270 nan 0.000 0.450 89 V N 2.430 122.400 119.914 0.093 0.000 2.406 89 V HA 0.333 4.450 4.120 -0.006 0.000 0.272 89 V C -0.653 175.398 176.094 -0.071 0.000 1.043 89 V CA -0.601 61.666 62.300 -0.056 0.000 0.915 89 V CB 1.002 32.746 31.823 -0.132 0.000 0.988 89 V HN 0.604 nan 8.190 nan 0.000 0.466 90 V N 8.238 128.102 119.914 -0.082 0.000 2.555 90 V HA 0.138 4.254 4.120 -0.006 0.000 0.286 90 V C 0.888 176.961 176.094 -0.036 0.000 1.044 90 V CA 0.088 62.365 62.300 -0.039 0.000 1.026 90 V CB 1.183 33.010 31.823 0.007 0.000 0.981 90 V HN 0.949 nan 8.190 nan 0.000 0.480 91 L N 3.247 124.441 121.223 -0.049 0.000 2.316 91 L HA 0.310 4.646 4.340 -0.006 0.000 0.207 91 L C 0.988 177.817 176.870 -0.069 0.000 1.070 91 L CA 0.725 55.542 54.840 -0.039 0.000 0.820 91 L CB -0.341 41.700 42.059 -0.029 0.000 0.992 91 L HN 0.626 nan 8.230 nan 0.000 0.466 92 N N -0.343 118.305 118.700 -0.086 0.000 2.573 92 N HA 0.213 4.950 4.740 -0.006 0.000 0.262 92 N C 0.543 175.974 175.510 -0.131 0.000 1.029 92 N CA -0.182 52.807 53.050 -0.101 0.000 0.882 92 N CB 1.469 39.926 38.487 -0.049 0.000 1.204 92 N HN -0.150 nan 8.380 nan 0.000 0.519 93 V N 2.546 122.311 119.914 -0.248 0.000 2.407 93 V HA -0.158 3.958 4.120 -0.006 0.000 0.248 93 V C 2.181 178.224 176.094 -0.086 0.000 1.055 93 V CA 1.629 63.776 62.300 -0.256 0.000 1.049 93 V CB -0.443 31.090 31.823 -0.483 0.000 0.662 93 V HN 0.705 nan 8.190 nan 0.000 0.455 94 E N 0.501 120.657 120.200 -0.074 0.000 2.106 94 E HA -0.270 4.076 4.350 -0.006 0.000 0.192 94 E C 2.099 178.740 176.600 0.068 0.000 0.984 94 E CA 1.572 57.967 56.400 -0.008 0.000 0.806 94 E CB -0.090 29.593 29.700 -0.027 0.000 0.750 94 E HN 0.709 nan 8.360 nan 0.000 0.458 95 N N -0.032 118.690 118.700 0.036 0.000 2.142 95 N HA -0.191 4.546 4.740 -0.006 0.000 0.186 95 N C 1.835 177.399 175.510 0.089 0.000 1.023 95 N CA 1.327 54.414 53.050 0.062 0.000 0.852 95 N CB -0.082 38.423 38.487 0.031 0.000 0.998 95 N HN 0.059 nan 8.380 nan 0.000 0.424 96 M N -0.786 118.840 119.600 0.044 0.000 2.296 96 M HA -0.029 4.448 4.480 -0.006 0.000 0.265 96 M C 1.524 177.872 176.300 0.080 0.000 1.064 96 M CA 1.242 56.557 55.300 0.025 0.000 1.109 96 M CB -0.500 32.074 32.600 -0.044 0.000 1.396 96 M HN 0.377 nan 8.290 nan 0.000 0.430 97 Y N -0.451 119.848 120.300 -0.001 0.000 2.314 97 Y HA -0.039 4.507 4.550 -0.006 0.000 0.293 97 Y C 1.550 177.462 175.900 0.020 0.000 1.129 97 Y CA 1.500 59.604 58.100 0.006 0.000 1.201 97 Y CB -0.003 38.487 38.460 0.051 0.000 0.999 97 Y HN 0.212 nan 8.280 nan 0.000 0.541 98 L N -1.140 120.222 121.223 0.231 0.000 2.217 98 L HA -0.194 4.143 4.340 -0.006 0.000 0.211 98 L C 1.947 178.850 176.870 0.054 0.000 1.107 98 L CA 1.082 56.005 54.840 0.139 0.000 0.783 98 L CB -0.563 41.581 42.059 0.143 0.000 0.919 98 L HN 0.281 nan 8.230 nan 0.000 0.442 99 Y N 0.480 120.745 120.300 -0.058 0.000 2.373 99 Y HA -0.135 4.411 4.550 -0.006 0.000 0.293 99 Y C 2.201 177.971 175.900 -0.216 0.000 1.129 99 Y CA 0.962 58.998 58.100 -0.108 0.000 1.226 99 Y CB -0.052 38.325 38.460 -0.139 0.000 1.000 99 Y HN 0.034 nan 8.280 nan 0.000 0.549 100 L N -0.536 120.643 121.223 -0.073 0.000 2.189 100 L HA -0.236 4.100 4.340 -0.006 0.000 0.214 100 L C 1.576 178.356 176.870 -0.150 0.000 1.097 100 L CA 1.986 56.739 54.840 -0.145 0.000 0.764 100 L CB -0.874 41.019 42.059 -0.276 0.000 0.900 100 L HN 0.327 nan 8.230 nan 0.000 0.436 101 T N -5.634 108.818 114.554 -0.171 0.000 3.129 101 T HA 0.170 4.517 4.350 -0.006 0.000 0.267 101 T C 0.328 175.006 174.700 -0.037 0.000 1.018 101 T CA -0.414 61.630 62.100 -0.094 0.000 0.903 101 T CB -0.189 68.646 68.868 -0.056 0.000 1.067 101 T HN 0.331 nan 8.240 nan 0.000 0.549 102 H N 1.344 120.332 119.070 -0.138 0.000 2.822 102 H HA -0.148 4.405 4.556 -0.006 0.000 0.295 102 H C 0.460 175.709 175.328 -0.132 0.000 1.151 102 H CA 1.061 56.971 56.048 -0.230 0.000 1.151 102 H CB -1.385 28.295 29.762 -0.137 0.000 1.343 102 H HN 0.574 nan 8.280 nan 0.000 0.382 103 E N 0.269 120.470 120.200 0.001 0.000 2.496 103 E HA 0.117 4.463 4.350 -0.006 0.000 0.200 103 E C 0.331 176.956 176.600 0.041 0.000 1.016 103 E CA 0.347 56.759 56.400 0.019 0.000 0.962 103 E CB 0.680 30.392 29.700 0.019 0.000 1.071 103 E HN 0.436 nan 8.360 nan 0.000 0.457 104 S N -0.464 115.268 115.700 0.053 0.000 2.713 104 S HA 0.319 4.785 4.470 -0.006 0.000 0.283 104 S C 0.978 175.624 174.600 0.078 0.000 1.161 104 S CA -0.841 57.411 58.200 0.087 0.000 0.999 104 S CB 2.250 65.540 63.200 0.149 0.000 1.039 104 S HN -0.048 nan 8.310 nan 0.000 0.548 105 K N 0.878 121.324 120.400 0.076 0.000 2.009 105 K HA -0.174 4.142 4.320 -0.006 0.000 0.210 105 K C 1.810 178.455 176.600 0.075 0.000 1.049 105 K CA 2.067 58.391 56.287 0.062 0.000 0.929 105 K CB -0.496 32.035 32.500 0.051 0.000 0.714 105 K HN 0.823 nan 8.250 nan 0.000 0.440 106 D N 0.784 121.247 120.400 0.105 0.000 2.127 106 D HA -0.236 4.401 4.640 -0.006 0.000 0.190 106 D C 1.732 178.112 176.300 0.133 0.000 1.000 106 D CA 1.901 55.979 54.000 0.129 0.000 0.839 106 D CB -0.617 40.284 40.800 0.169 0.000 0.955 106 D HN 0.218 nan 8.370 nan 0.000 0.446 107 A N 0.289 123.198 122.820 0.150 0.000 1.968 107 A HA 0.044 4.360 4.320 -0.006 0.000 0.217 107 A C 2.582 180.182 177.584 0.027 0.000 1.169 107 A CA 0.778 52.867 52.037 0.088 0.000 0.638 107 A CB -0.697 18.315 19.000 0.020 0.000 0.812 107 A HN 0.273 nan 8.150 nan 0.000 0.446 108 I N -0.285 120.305 120.570 0.034 0.000 2.315 108 I HA -0.230 3.936 4.170 -0.006 0.000 0.248 108 I C 2.752 178.876 176.117 0.012 0.000 1.117 108 I CA 1.066 62.375 61.300 0.014 0.000 1.404 108 I CB -0.133 37.878 38.000 0.019 0.000 1.071 108 I HN 0.337 nan 8.210 nan 0.000 0.419 109 A N -0.002 122.834 122.820 0.026 0.000 2.119 109 A HA -0.069 4.248 4.320 -0.006 0.000 0.216 109 A C 2.087 179.684 177.584 0.022 0.000 1.152 109 A CA 0.883 52.934 52.037 0.024 0.000 0.708 109 A CB -0.225 18.793 19.000 0.031 0.000 0.805 109 A HN 0.270 nan 8.150 nan 0.000 0.460 110 K N -0.676 119.739 120.400 0.025 0.000 2.404 110 K HA 0.124 4.440 4.320 -0.006 0.000 0.194 110 K C -0.165 176.429 176.600 -0.010 0.000 1.023 110 K CA -0.035 56.264 56.287 0.020 0.000 1.094 110 K CB 0.071 32.598 32.500 0.044 0.000 0.841 110 K HN 0.348 nan 8.250 nan 0.000 0.523 111 K N 1.251 121.640 120.400 -0.019 0.000 3.069 111 K HA -0.199 4.117 4.320 -0.006 0.000 0.267 111 K C -0.938 175.618 176.600 -0.073 0.000 1.082 111 K CA 0.747 57.014 56.287 -0.034 0.000 0.782 111 K CB -0.925 31.566 32.500 -0.016 0.000 1.230 111 K HN 0.172 nan 8.250 nan 0.000 0.488 112 K N 0.686 121.000 120.400 -0.143 0.000 2.258 112 K HA 0.046 4.363 4.320 -0.006 0.000 0.264 112 K C 0.377 176.825 176.600 -0.253 0.000 1.007 112 K CA -0.548 55.552 56.287 -0.313 0.000 0.941 112 K CB 0.404 32.450 32.500 -0.756 0.000 0.966 112 K HN 0.178 nan 8.250 nan 0.000 0.480 113 H N 2.889 121.763 119.070 -0.328 0.000 3.253 113 H HA -0.005 4.548 4.556 -0.006 0.000 0.250 113 H C -0.619 174.549 175.328 -0.268 0.000 1.051 113 H CA -0.312 55.569 56.048 -0.277 0.000 1.458 113 H CB 0.013 29.578 29.762 -0.329 0.000 1.549 113 H HN 0.141 nan 8.280 nan 0.000 0.506 114 V N 7.561 127.174 119.914 -0.501 0.000 2.599 114 V HA -0.120 3.997 4.120 -0.006 0.000 0.300 114 V C 0.002 175.719 176.094 -0.629 0.000 1.034 114 V CA 0.645 62.723 62.300 -0.370 0.000 1.115 114 V CB -0.514 31.174 31.823 -0.224 0.000 0.934 114 V HN 0.575 nan 8.190 nan 0.000 0.485 115 Y N 1.545 121.657 120.300 -0.312 0.000 2.596 115 Y HA 0.377 4.924 4.550 -0.006 0.000 0.326 115 Y C 0.585 176.386 175.900 -0.165 0.000 1.167 115 Y CA -1.003 56.934 58.100 -0.271 0.000 1.246 115 Y CB 0.681 38.985 38.460 -0.259 0.000 1.347 115 Y HN 0.508 nan 8.280 nan 0.000 0.515 116 D N 1.353 121.800 120.400 0.079 0.000 2.339 116 D HA 0.037 4.673 4.640 -0.006 0.000 0.256 116 D C 0.583 176.899 176.300 0.026 0.000 1.214 116 D CA -0.131 53.888 54.000 0.032 0.000 0.877 116 D CB 0.870 41.691 40.800 0.036 0.000 1.111 116 D HN 0.673 nan 8.370 nan 0.000 0.478 117 K N 2.772 123.178 120.400 0.011 0.000 2.442 117 K HA -0.053 4.264 4.320 -0.006 0.000 0.198 117 K C 1.312 177.919 176.600 0.011 0.000 1.042 117 K CA 0.735 57.023 56.287 0.002 0.000 0.958 117 K CB 0.093 32.609 32.500 0.025 0.000 0.766 117 K HN 0.212 nan 8.250 nan 0.000 0.474 118 A N 1.653 124.485 122.820 0.019 0.000 2.119 118 A HA -0.087 4.229 4.320 -0.006 0.000 0.217 118 A C 1.312 178.908 177.584 0.019 0.000 1.153 118 A CA 1.154 53.205 52.037 0.023 0.000 0.692 118 A CB -0.092 18.923 19.000 0.024 0.000 0.799 118 A HN 0.298 nan 8.150 nan 0.000 0.458 119 D N -0.307 120.104 120.400 0.019 0.000 2.348 119 D HA 0.126 4.763 4.640 -0.006 0.000 0.211 119 D C 0.529 176.828 176.300 -0.002 0.000 0.998 119 D CA 0.041 54.057 54.000 0.026 0.000 0.873 119 D CB 0.044 40.877 40.800 0.055 0.000 0.925 119 D HN 0.412 nan 8.370 nan 0.000 0.524 120 I N 1.834 122.382 120.570 -0.037 0.000 2.845 120 I HA -0.118 4.048 4.170 -0.006 0.000 0.296 120 I C 0.565 176.642 176.117 -0.066 0.000 1.216 120 I CA 0.851 62.098 61.300 -0.088 0.000 1.438 120 I CB 0.313 38.230 38.000 -0.138 0.000 1.342 120 I HN -0.373 nan 8.210 nan 0.000 0.577 121 K N 7.505 127.844 120.400 -0.102 0.000 2.323 121 K HA 0.572 4.888 4.320 -0.006 0.000 0.259 121 K C -1.226 175.308 176.600 -0.110 0.000 0.947 121 K CA -0.646 55.582 56.287 -0.100 0.000 0.819 121 K CB 1.849 34.264 32.500 -0.142 0.000 1.109 121 K HN 0.414 nan 8.250 nan 0.000 0.429 122 L N 4.706 125.900 121.223 -0.049 0.000 2.277 122 L HA 0.368 4.705 4.340 -0.006 0.000 0.284 122 L C -0.308 176.563 176.870 0.000 0.000 1.028 122 L CA -0.836 54.002 54.840 -0.003 0.000 0.835 122 L CB 0.470 42.601 42.059 0.120 0.000 1.215 122 L HN 0.387 nan 8.230 nan 0.000 0.425 123 I N 3.604 124.159 120.570 -0.025 0.000 2.428 123 I HA 0.144 4.310 4.170 -0.006 0.000 0.289 123 I C 0.835 176.982 176.117 0.050 0.000 1.019 123 I CA -0.100 61.189 61.300 -0.017 0.000 1.351 123 I CB 0.816 38.789 38.000 -0.045 0.000 1.412 123 I HN 0.689 nan 8.210 nan 0.000 0.513 124 N N 4.584 123.304 118.700 0.033 0.000 2.725 124 N HA -0.271 4.465 4.740 -0.006 0.000 0.249 124 N C -0.046 175.515 175.510 0.084 0.000 1.103 124 N CA 1.115 54.193 53.050 0.047 0.000 0.707 124 N CB -1.199 37.311 38.487 0.039 0.000 1.043 124 N HN 0.850 nan 8.380 nan 0.000 0.553 125 N N -2.528 116.231 118.700 0.099 0.000 2.862 125 N HA -0.228 4.508 4.740 -0.006 0.000 0.248 125 N C -0.304 175.300 175.510 0.155 0.000 1.116 125 N CA 0.687 53.800 53.050 0.104 0.000 0.727 125 N CB -1.528 36.993 38.487 0.057 0.000 1.083 125 N HN 0.458 nan 8.380 nan 0.000 0.555 126 F N 1.646 121.628 119.950 0.054 0.000 2.629 126 F HA 0.089 4.613 4.527 -0.006 0.000 0.377 126 F C 0.693 176.542 175.800 0.082 0.000 1.101 126 F CA 0.611 58.656 58.000 0.075 0.000 1.301 126 F CB 0.462 39.488 39.000 0.044 0.000 1.062 126 F HN 0.112 nan 8.300 nan 0.000 0.583 127 D N 5.958 126.256 120.400 -0.169 0.000 2.479 127 D HA 0.115 4.751 4.640 -0.006 0.000 0.246 127 D C 0.448 176.588 176.300 -0.268 0.000 1.336 127 D CA -0.506 53.447 54.000 -0.077 0.000 0.967 127 D CB 0.913 41.704 40.800 -0.015 0.000 1.275 127 D HN 0.434 nan 8.370 nan 0.000 0.577 128 I N 3.106 123.482 120.570 -0.324 0.000 2.530 128 I HA -0.170 3.997 4.170 -0.006 0.000 0.257 128 I C 1.154 177.134 176.117 -0.229 0.000 1.179 128 I CA 1.512 62.508 61.300 -0.507 0.000 1.440 128 I CB -0.055 37.360 38.000 -0.975 0.000 1.087 128 I HN 0.398 nan 8.210 nan 0.000 0.440 129 D N 1.227 121.546 120.400 -0.136 0.000 2.092 129 D HA -0.195 4.441 4.640 -0.006 0.000 0.193 129 D C 1.824 178.122 176.300 -0.003 0.000 0.994 129 D CA 1.511 55.476 54.000 -0.059 0.000 0.828 129 D CB -0.361 40.409 40.800 -0.051 0.000 0.963 129 D HN 0.505 nan 8.370 nan 0.000 0.450 130 R N -0.125 120.376 120.500 0.002 0.000 2.389 130 R HA -0.022 4.314 4.340 -0.006 0.000 0.210 130 R C 0.350 176.401 176.300 -0.416 0.000 1.157 130 R CA 0.520 56.516 56.100 -0.174 0.000 1.169 130 R CB -0.858 29.282 30.300 -0.267 0.000 1.004 130 R HN 0.384 nan 8.270 nan 0.000 0.482 131 Y N -1.094 119.108 120.300 -0.164 0.000 2.767 131 Y HA 0.151 4.697 4.550 -0.006 0.000 0.254 131 Y C 0.696 176.521 175.900 -0.124 0.000 1.133 131 Y CA -0.965 57.054 58.100 -0.135 0.000 1.225 131 Y CB 1.153 39.508 38.460 -0.176 0.000 1.312 131 Y HN 0.015 nan 8.280 nan 0.000 0.560 132 V N -0.605 119.325 119.914 0.026 0.000 2.800 132 V HA 0.147 4.263 4.120 -0.006 0.000 0.365 132 V C 0.697 176.780 176.094 -0.019 0.000 1.527 132 V CA -0.197 62.097 62.300 -0.010 0.000 1.623 132 V CB -0.988 30.820 31.823 -0.024 0.000 1.407 132 V HN 0.312 nan 8.190 nan 0.000 0.527 133 T N 2.453 116.995 114.554 -0.020 0.000 2.906 133 T HA 0.275 4.621 4.350 -0.006 0.000 0.320 133 T C 0.112 174.805 174.700 -0.012 0.000 1.088 133 T CA -0.238 61.849 62.100 -0.022 0.000 1.120 133 T CB 0.257 69.113 68.868 -0.020 0.000 1.000 133 T HN 0.560 nan 8.240 nan 0.000 0.550 134 L N 4.135 125.352 121.223 -0.009 0.000 2.360 134 L HA 0.221 4.557 4.340 -0.006 0.000 0.276 134 L C 0.735 177.602 176.870 -0.005 0.000 1.121 134 L CA -0.840 53.998 54.840 -0.004 0.000 0.845 134 L CB 0.193 42.252 42.059 0.000 0.000 1.143 134 L HN 0.727 nan 8.230 nan 0.000 0.452 135 D N 1.981 122.379 120.400 -0.003 0.000 2.622 135 D HA -0.090 4.546 4.640 -0.006 0.000 0.227 135 D C 1.261 177.558 176.300 -0.005 0.000 1.159 135 D CA 0.067 54.065 54.000 -0.003 0.000 0.865 135 D CB 1.132 41.932 40.800 -0.000 0.000 1.207 135 D HN 0.221 nan 8.370 nan 0.000 0.492 136 V N 2.184 122.094 119.914 -0.008 0.000 2.407 136 V HA -0.247 3.869 4.120 -0.006 0.000 0.248 136 V C 2.165 178.252 176.094 -0.013 0.000 1.055 136 V CA 1.704 63.996 62.300 -0.014 0.000 1.049 136 V CB -0.336 31.478 31.823 -0.015 0.000 0.662 136 V HN 0.504 nan 8.190 nan 0.000 0.455 137 E N 0.069 120.265 120.200 -0.006 0.000 2.051 137 E HA -0.244 4.102 4.350 -0.006 0.000 0.192 137 E C 2.017 178.620 176.600 0.004 0.000 0.991 137 E CA 1.223 57.623 56.400 -0.001 0.000 0.799 137 E CB -0.497 29.205 29.700 0.003 0.000 0.748 137 E HN 0.684 nan 8.360 nan 0.000 0.449 138 E N 1.192 121.395 120.200 0.006 0.000 2.086 138 E HA -0.234 4.113 4.350 -0.006 0.000 0.200 138 E C 2.146 178.757 176.600 0.017 0.000 1.012 138 E CA 1.440 57.848 56.400 0.013 0.000 0.812 138 E CB -0.168 29.539 29.700 0.011 0.000 0.743 138 E HN 0.196 nan 8.360 nan 0.000 0.453 139 K N 0.351 120.755 120.400 0.006 0.000 2.020 139 K HA -0.179 4.138 4.320 -0.006 0.000 0.212 139 K C 2.198 178.808 176.600 0.018 0.000 1.050 139 K CA 2.153 58.443 56.287 0.006 0.000 0.929 139 K CB -0.114 32.371 32.500 -0.025 0.000 0.714 139 K HN 0.084 nan 8.250 nan 0.000 0.443 140 T N 0.555 115.106 114.554 -0.005 0.000 2.684 140 T HA -0.202 4.144 4.350 -0.006 0.000 0.267 140 T C 1.707 176.440 174.700 0.055 0.000 1.036 140 T CA 1.703 63.808 62.100 0.008 0.000 1.148 140 T CB -0.346 68.515 68.868 -0.012 0.000 0.863 140 T HN 0.430 nan 8.240 nan 0.000 0.436 141 E N 0.796 121.019 120.200 0.038 0.000 2.038 141 E HA -0.128 4.219 4.350 -0.006 0.000 0.195 141 E C 2.194 178.821 176.600 0.044 0.000 1.000 141 E CA 1.051 57.474 56.400 0.037 0.000 0.803 141 E CB -0.269 29.448 29.700 0.030 0.000 0.750 141 E HN 0.432 nan 8.360 nan 0.000 0.448 142 L N -0.066 121.188 121.223 0.052 0.000 2.017 142 L HA -0.181 4.155 4.340 -0.006 0.000 0.208 142 L C 2.476 179.367 176.870 0.035 0.000 1.073 142 L CA 1.112 55.980 54.840 0.047 0.000 0.745 142 L CB -0.487 41.605 42.059 0.054 0.000 0.894 142 L HN 0.248 nan 8.230 nan 0.000 0.432 143 F N 1.218 121.110 119.950 -0.097 0.000 2.120 143 F HA -0.288 4.235 4.527 -0.006 0.000 0.300 143 F C 2.248 177.937 175.800 -0.186 0.000 1.095 143 F CA 1.950 59.853 58.000 -0.163 0.000 1.249 143 F CB -0.465 38.413 39.000 -0.205 0.000 0.995 143 F HN 0.140 nan 8.300 nan 0.000 0.480 144 N N -0.542 118.135 118.700 -0.039 0.000 2.309 144 N HA -0.146 4.590 4.740 -0.006 0.000 0.182 144 N C 1.808 177.227 175.510 -0.152 0.000 1.018 144 N CA 1.048 54.032 53.050 -0.110 0.000 0.876 144 N CB 0.017 38.497 38.487 -0.012 0.000 0.972 144 N HN 0.175 nan 8.380 nan 0.000 0.434 145 V N 0.673 120.518 119.914 -0.116 0.000 2.323 145 V HA -0.147 3.970 4.120 -0.006 0.000 0.244 145 V C 2.237 178.197 176.094 -0.224 0.000 1.041 145 V CA 1.156 63.390 62.300 -0.109 0.000 1.025 145 V CB -0.299 31.503 31.823 -0.034 0.000 0.656 145 V HN 0.104 nan 8.190 nan 0.000 0.451 146 V N -0.360 119.384 119.914 -0.285 0.000 2.594 146 V HA -0.207 3.910 4.120 -0.006 0.000 0.253 146 V C 2.343 178.166 176.094 -0.452 0.000 1.069 146 V CA 1.547 63.625 62.300 -0.370 0.000 1.082 146 V CB -0.366 31.215 31.823 -0.405 0.000 0.680 146 V HN 0.385 nan 8.190 nan 0.000 0.469 147 V N 0.912 120.527 119.914 -0.499 0.000 2.229 147 V HA -0.228 3.888 4.120 -0.006 0.000 0.243 147 V C 2.755 178.688 176.094 -0.268 0.000 1.042 147 V CA 2.368 64.414 62.300 -0.424 0.000 1.000 147 V CB -0.705 30.884 31.823 -0.390 0.000 0.637 147 V HN 0.781 nan 8.190 nan 0.000 0.446 148 S N -0.118 115.458 115.700 -0.206 0.000 2.402 148 S HA -0.248 4.218 4.470 -0.006 0.000 0.233 148 S C 1.988 176.477 174.600 -0.184 0.000 1.030 148 S CA 1.943 60.051 58.200 -0.153 0.000 1.003 148 S CB -0.810 62.331 63.200 -0.100 0.000 0.813 148 S HN 0.444 nan 8.310 nan 0.000 0.477 149 L N 0.756 121.823 121.223 -0.260 0.000 1.989 149 L HA -0.035 4.301 4.340 -0.006 0.000 0.211 149 L C 2.608 179.333 176.870 -0.242 0.000 1.071 149 L CA 1.700 56.345 54.840 -0.326 0.000 0.749 149 L CB -0.471 41.256 42.059 -0.553 0.000 0.890 149 L HN 0.329 nan 8.230 nan 0.000 0.431 150 I N -1.160 119.259 120.570 -0.253 0.000 2.493 150 I HA -0.259 3.908 4.170 -0.006 0.000 0.254 150 I C 2.626 178.680 176.117 -0.105 0.000 1.160 150 I CA 0.970 62.169 61.300 -0.169 0.000 1.445 150 I CB -0.302 37.552 38.000 -0.244 0.000 1.086 150 I HN 0.194 nan 8.210 nan 0.000 0.433 151 R N 0.821 121.243 120.500 -0.129 0.000 2.055 151 R HA -0.060 4.277 4.340 -0.006 0.000 0.228 151 R C 2.560 178.790 176.300 -0.117 0.000 1.143 151 R CA 1.431 57.470 56.100 -0.101 0.000 0.945 151 R CB -0.589 29.649 30.300 -0.103 0.000 0.841 151 R HN 0.316 nan 8.270 nan 0.000 0.429 152 A N 0.792 123.503 122.820 -0.182 0.000 1.873 152 A HA -0.197 4.120 4.320 -0.006 0.000 0.218 152 A C 1.533 178.870 177.584 -0.410 0.000 1.193 152 A CA 1.502 53.332 52.037 -0.345 0.000 0.629 152 A CB -0.797 17.890 19.000 -0.522 0.000 0.826 152 A HN 0.435 nan 8.150 nan 0.000 0.447 153 Y N 0.352 120.598 120.300 -0.090 0.000 2.470 153 Y HA 0.205 4.753 4.550 -0.003 0.000 0.284 153 Y C 0.882 176.775 175.900 -0.013 0.000 1.188 153 Y CA 0.452 58.535 58.100 -0.028 0.000 1.269 153 Y CB -0.659 37.790 38.460 -0.020 0.000 1.094 153 Y HN 0.281 nan 8.280 nan 0.000 0.518 154 T N 0.863 115.455 114.554 0.063 0.000 3.639 154 T HA -0.248 4.099 4.350 -0.006 0.000 0.386 154 T C -0.057 174.705 174.700 0.103 0.000 0.764 154 T CA 0.229 62.365 62.100 0.060 0.000 1.954 154 T CB -2.053 66.837 68.868 0.037 0.000 1.755 154 T HN 0.249 nan 8.240 nan 0.000 0.715 155 L N 0.842 122.136 121.223 0.118 0.000 2.360 155 L HA 0.189 4.525 4.340 -0.006 0.000 0.276 155 L C 1.815 178.827 176.870 0.238 0.000 1.121 155 L CA -0.071 54.863 54.840 0.157 0.000 0.845 155 L CB 0.540 42.684 42.059 0.140 0.000 1.143 155 L HN 0.318 nan 8.230 nan 0.000 0.452 156 Q N 2.274 122.169 119.800 0.159 0.000 2.424 156 Q HA 0.044 4.381 4.340 -0.006 0.000 0.204 156 Q C -0.464 175.504 176.000 -0.054 0.000 0.933 156 Q CA 0.294 56.186 55.803 0.148 0.000 0.929 156 Q CB 0.298 29.092 28.738 0.093 0.000 1.037 156 Q HN 0.872 nan 8.270 nan 0.000 0.511 157 N N -2.266 116.106 118.700 -0.547 0.000 3.545 157 N HA -0.028 4.709 4.740 -0.006 0.000 0.227 157 N C -0.364 174.380 175.510 -1.277 0.000 1.380 157 N CA -0.556 51.628 53.050 -1.443 0.000 0.892 157 N CB -0.159 37.965 38.487 -0.605 0.000 1.441 157 N HN -0.049 nan 8.380 nan 0.000 0.497 158 I N -0.054 119.791 120.570 -1.209 0.000 2.657 158 I HA -0.070 4.097 4.170 -0.006 0.000 0.261 158 I C 0.737 176.802 176.117 -0.086 0.000 1.212 158 I CA 1.190 62.227 61.300 -0.438 0.000 1.453 158 I CB -0.148 37.733 38.000 -0.200 0.000 1.092 158 I HN 0.584 nan 8.210 nan 0.000 0.452 159 F N 0.549 120.390 119.950 -0.182 0.000 2.128 159 F HA -0.204 4.320 4.527 -0.006 0.000 0.295 159 F C 2.147 177.964 175.800 0.029 0.000 1.100 159 F CA 0.528 58.544 58.000 0.028 0.000 1.260 159 F CB -0.205 38.808 39.000 0.022 0.000 1.009 159 F HN 0.102 nan 8.300 nan 0.000 0.476 160 D N 0.490 120.986 120.400 0.160 0.000 2.182 160 D HA -0.171 4.466 4.640 -0.006 0.000 0.201 160 D C 1.955 178.344 176.300 0.147 0.000 0.986 160 D CA 0.768 54.846 54.000 0.131 0.000 0.847 160 D CB -0.414 40.440 40.800 0.090 0.000 0.942 160 D HN 0.145 nan 8.370 nan 0.000 0.467 161 L N -0.341 120.940 121.223 0.097 0.000 2.027 161 L HA -0.163 4.174 4.340 -0.006 0.000 0.206 161 L C 1.897 178.851 176.870 0.140 0.000 1.074 161 L CA 1.617 56.509 54.840 0.086 0.000 0.745 161 L CB -0.807 41.294 42.059 0.070 0.000 0.898 161 L HN -0.025 nan 8.230 nan 0.000 0.433 162 Y N 0.464 120.841 120.300 0.128 0.000 2.114 162 Y HA -0.241 4.306 4.550 -0.004 0.000 0.284 162 Y C 2.583 178.516 175.900 0.054 0.000 1.143 162 Y CA 1.544 59.687 58.100 0.071 0.000 1.135 162 Y CB -1.071 37.390 38.460 0.002 0.000 0.980 162 Y HN 0.268 nan 8.280 nan 0.000 0.499 163 D N -0.680 119.849 120.400 0.215 0.000 2.149 163 D HA -0.234 4.402 4.640 -0.006 0.000 0.194 163 D C 2.083 178.441 176.300 0.095 0.000 1.001 163 D CA 1.342 55.405 54.000 0.105 0.000 0.849 163 D CB -0.709 40.143 40.800 0.087 0.000 0.939 163 D HN 0.295 nan 8.370 nan 0.000 0.449 164 F N 1.139 121.093 119.950 0.007 0.000 2.113 164 F HA -0.137 4.388 4.527 -0.004 0.000 0.297 164 F C 2.117 177.895 175.800 -0.037 0.000 1.103 164 F CA 0.912 58.879 58.000 -0.056 0.000 1.248 164 F CB -0.129 38.803 39.000 -0.115 0.000 0.999 164 F HN -0.128 nan 8.300 nan 0.000 0.475 165 I N 0.332 121.113 120.570 0.351 0.000 2.286 165 I HA -0.274 3.892 4.170 -0.006 0.000 0.248 165 I C 2.054 178.229 176.117 0.096 0.000 1.115 165 I CA 1.356 62.804 61.300 0.247 0.000 1.392 165 I CB -1.433 36.708 38.000 0.235 0.000 1.065 165 I HN 0.156 nan 8.210 nan 0.000 0.418 166 D N 0.987 121.422 120.400 0.060 0.000 2.116 166 D HA -0.201 4.435 4.640 -0.006 0.000 0.193 166 D C 2.157 178.431 176.300 -0.043 0.000 0.998 166 D CA 1.480 55.480 54.000 -0.000 0.000 0.836 166 D CB 0.100 40.889 40.800 -0.018 0.000 0.951 166 D HN 0.472 nan 8.370 nan 0.000 0.449 167 E N -0.270 119.864 120.200 -0.110 0.000 2.022 167 E HA -0.025 4.322 4.350 -0.006 0.000 0.190 167 E C 1.298 177.807 176.600 -0.151 0.000 0.973 167 E CA 0.541 56.849 56.400 -0.154 0.000 0.816 167 E CB -0.041 29.514 29.700 -0.243 0.000 0.781 167 E HN 0.213 nan 8.360 nan 0.000 0.456 168 N N 0.456 118.995 118.700 -0.268 0.000 2.383 168 N HA 0.044 4.780 4.740 -0.006 0.000 0.192 168 N C 1.263 176.835 175.510 0.103 0.000 1.141 168 N CA 0.448 53.417 53.050 -0.135 0.000 0.851 168 N CB 0.318 38.597 38.487 -0.347 0.000 0.976 168 N HN 0.148 nan 8.380 nan 0.000 0.465 169 G N 2.172 111.024 108.800 0.088 0.000 2.681 169 G HA2 -0.380 3.576 3.960 -0.006 0.000 0.220 169 G HA3 -0.380 3.576 3.960 -0.006 0.000 0.220 169 G C 1.284 176.283 174.900 0.165 0.000 1.210 169 G CA 1.159 46.360 45.100 0.168 0.000 0.783 169 G HN 0.421 nan 8.290 nan 0.000 0.609 170 E N -0.026 120.221 120.200 0.078 0.000 2.118 170 E HA -0.115 4.231 4.350 -0.006 0.000 0.195 170 E C 2.684 179.299 176.600 0.026 0.000 0.992 170 E CA 1.536 57.964 56.400 0.046 0.000 0.804 170 E CB -0.592 29.115 29.700 0.012 0.000 0.741 170 E HN 0.474 nan 8.360 nan 0.000 0.458 171 T N 0.373 114.924 114.554 -0.005 0.000 2.737 171 T HA -0.209 4.137 4.350 -0.006 0.000 0.269 171 T C 1.218 175.726 174.700 -0.320 0.000 1.040 171 T CA 1.553 63.542 62.100 -0.185 0.000 1.142 171 T CB -0.375 68.322 68.868 -0.284 0.000 0.861 171 T HN 0.291 nan 8.240 nan 0.000 0.456 172 Y N 0.664 121.006 120.300 0.070 0.000 2.457 172 Y HA 0.467 5.014 4.550 -0.006 0.000 0.263 172 Y C 1.861 177.788 175.900 0.045 0.000 1.164 172 Y CA -0.424 57.713 58.100 0.063 0.000 1.274 172 Y CB -0.103 38.404 38.460 0.080 0.000 1.097 172 Y HN 0.328 nan 8.280 nan 0.000 0.523 173 G N 0.812 109.699 108.800 0.145 0.000 2.149 173 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.235 173 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.235 173 G C -0.286 174.675 174.900 0.101 0.000 1.018 173 G CA -0.105 45.051 45.100 0.092 0.000 0.728 173 G HN 0.240 nan 8.290 nan 0.000 0.508 174 L N 0.589 121.893 121.223 0.134 0.000 2.334 174 L HA 0.795 5.131 4.340 -0.006 0.000 0.272 174 L C 1.059 177.988 176.870 0.098 0.000 1.020 174 L CA -0.331 54.577 54.840 0.113 0.000 0.812 174 L CB 1.802 43.938 42.059 0.129 0.000 1.264 174 L HN 0.379 nan 8.230 nan 0.000 0.439 175 T N -2.646 111.956 114.554 0.080 0.000 2.762 175 T HA 0.469 4.816 4.350 -0.006 0.000 0.272 175 T C 1.175 175.927 174.700 0.086 0.000 0.982 175 T CA -0.847 61.292 62.100 0.065 0.000 1.013 175 T CB 1.546 70.434 68.868 0.034 0.000 1.309 175 T HN 0.230 nan 8.240 nan 0.000 0.572 176 I N 1.097 121.699 120.570 0.055 0.000 2.162 176 I HA -0.073 4.094 4.170 -0.006 0.000 0.238 176 I C 2.101 178.259 176.117 0.068 0.000 1.076 176 I CA 1.185 62.522 61.300 0.061 0.000 1.353 176 I CB -1.535 36.410 38.000 -0.092 0.000 1.063 176 I HN 0.596 nan 8.210 nan 0.000 0.408 177 N N 0.961 119.669 118.700 0.014 0.000 2.588 177 N HA -0.156 4.581 4.740 -0.006 0.000 0.190 177 N C 1.593 177.127 175.510 0.039 0.000 1.094 177 N CA 0.709 53.769 53.050 0.016 0.000 0.921 177 N CB -0.142 38.338 38.487 -0.012 0.000 0.959 177 N HN 0.259 nan 8.380 nan 0.000 0.448 178 L N -0.608 120.650 121.223 0.058 0.000 2.286 178 L HA 0.144 4.480 4.340 -0.006 0.000 0.203 178 L C 1.977 178.896 176.870 0.081 0.000 1.068 178 L CA 0.607 55.481 54.840 0.057 0.000 0.811 178 L CB -0.460 41.631 42.059 0.052 0.000 0.989 178 L HN -0.186 nan 8.230 nan 0.000 0.467 179 V N 0.747 120.731 119.914 0.115 0.000 2.252 179 V HA -0.357 3.760 4.120 -0.006 0.000 0.249 179 V C 2.337 178.512 176.094 0.134 0.000 1.056 179 V CA 2.095 64.470 62.300 0.126 0.000 1.022 179 V CB -0.715 31.211 31.823 0.171 0.000 0.641 179 V HN 0.534 nan 8.190 nan 0.000 0.445 180 N N -0.046 118.757 118.700 0.172 0.000 2.132 180 N HA -0.231 4.505 4.740 -0.006 0.000 0.191 180 N C 1.855 177.418 175.510 0.089 0.000 1.015 180 N CA 1.848 54.989 53.050 0.151 0.000 0.864 180 N CB -0.322 38.245 38.487 0.133 0.000 1.006 180 N HN 0.725 nan 8.380 nan 0.000 0.430 181 E N 0.218 120.456 120.200 0.063 0.000 2.442 181 E HA 0.004 4.350 4.350 -0.006 0.000 0.195 181 E C 1.299 177.919 176.600 0.034 0.000 1.030 181 E CA 0.100 56.520 56.400 0.034 0.000 0.869 181 E CB 0.371 30.080 29.700 0.015 0.000 0.857 181 E HN 0.036 nan 8.360 nan 0.000 0.505 182 V N 1.958 121.907 119.914 0.059 0.000 2.341 182 V HA -0.147 3.969 4.120 -0.006 0.000 0.240 182 V C 2.444 178.592 176.094 0.089 0.000 1.035 182 V CA 1.423 63.765 62.300 0.071 0.000 1.033 182 V CB -0.330 31.553 31.823 0.100 0.000 0.678 182 V HN 0.475 nan 8.190 nan 0.000 0.464 183 I N 0.257 120.903 120.570 0.127 0.000 2.756 183 I HA 0.122 4.289 4.170 -0.006 0.000 0.262 183 I C 1.294 177.453 176.117 0.069 0.000 1.225 183 I CA 0.534 61.927 61.300 0.155 0.000 1.472 183 I CB -0.632 37.461 38.000 0.155 0.000 1.094 183 I HN 0.150 nan 8.210 nan 0.000 0.454 184 A N 1.772 124.621 122.820 0.048 0.000 2.565 184 A HA 0.348 4.664 4.320 -0.006 0.000 0.237 184 A C 1.607 179.186 177.584 -0.008 0.000 1.053 184 A CA 0.902 52.956 52.037 0.028 0.000 0.755 184 A CB -0.614 18.398 19.000 0.020 0.000 0.980 184 A HN 0.997 nan 8.150 nan 0.000 0.506 185 G N 1.667 110.466 108.800 -0.001 0.000 2.779 185 G HA2 -0.304 3.652 3.960 -0.006 0.000 0.230 185 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.230 185 G C 0.917 175.796 174.900 -0.035 0.000 1.243 185 G CA 0.656 45.743 45.100 -0.022 0.000 0.769 185 G HN 0.768 nan 8.290 nan 0.000 0.516 186 K N 1.968 122.317 120.400 -0.085 0.000 2.706 186 K HA 0.098 4.415 4.320 -0.006 0.000 0.217 186 K C 2.319 178.965 176.600 0.078 0.000 1.019 186 K CA 1.115 57.342 56.287 -0.100 0.000 1.181 186 K CB -0.096 32.096 32.500 -0.514 0.000 0.940 186 K HN 0.730 nan 8.250 nan 0.000 0.491 187 T N -1.395 113.204 114.554 0.076 0.000 2.720 187 T HA -0.149 4.198 4.350 -0.006 0.000 0.268 187 T C 1.979 176.759 174.700 0.134 0.000 1.037 187 T CA 1.738 63.906 62.100 0.113 0.000 1.144 187 T CB -0.258 68.663 68.868 0.088 0.000 0.864 187 T HN 0.329 nan 8.240 nan 0.000 0.444 188 G N 0.838 109.702 108.800 0.106 0.000 2.672 188 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.218 188 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.218 188 G C 1.275 176.262 174.900 0.146 0.000 1.238 188 G CA 1.124 46.282 45.100 0.095 0.000 0.791 188 G HN 0.481 nan 8.290 nan 0.000 0.606 189 F N 1.148 121.120 119.950 0.037 0.000 2.111 189 F HA -0.198 4.325 4.527 -0.006 0.000 0.300 189 F C 2.883 178.710 175.800 0.045 0.000 1.088 189 F CA 1.756 59.799 58.000 0.072 0.000 1.243 189 F CB -0.196 38.903 39.000 0.165 0.000 0.996 189 F HN 0.043 nan 8.300 nan 0.000 0.483 190 M N -0.228 119.577 119.600 0.341 0.000 2.082 190 M HA -0.286 4.190 4.480 -0.006 0.000 0.258 190 M C 2.298 178.609 176.300 0.018 0.000 1.071 190 M CA 2.124 57.458 55.300 0.058 0.000 1.103 190 M CB -1.315 31.325 32.600 0.067 0.000 1.307 190 M HN 0.048 nan 8.290 nan 0.000 0.409 191 K N 0.671 121.152 120.400 0.136 0.000 2.144 191 K HA -0.190 4.126 4.320 -0.006 0.000 0.209 191 K C 1.736 178.388 176.600 0.086 0.000 1.047 191 K CA 1.466 57.842 56.287 0.148 0.000 0.927 191 K CB -0.364 32.194 32.500 0.097 0.000 0.716 191 K HN 0.181 nan 8.250 nan 0.000 0.454 192 L N 0.246 121.487 121.223 0.030 0.000 2.056 192 L HA -0.130 4.206 4.340 -0.006 0.000 0.207 192 L C 2.177 179.042 176.870 -0.009 0.000 1.078 192 L CA 1.285 56.114 54.840 -0.019 0.000 0.749 192 L CB -0.416 41.570 42.059 -0.121 0.000 0.901 192 L HN 0.173 nan 8.230 nan 0.000 0.433 193 L N -1.979 119.221 121.223 -0.038 0.000 2.017 193 L HA -0.193 4.144 4.340 -0.006 0.000 0.208 193 L C 2.346 179.172 176.870 -0.073 0.000 1.073 193 L CA 1.094 55.862 54.840 -0.120 0.000 0.745 193 L CB -0.587 41.284 42.059 -0.314 0.000 0.894 193 L HN 0.177 nan 8.230 nan 0.000 0.432 194 F N 0.154 120.123 119.950 0.032 0.000 2.604 194 F HA -0.132 4.391 4.527 -0.006 0.000 0.298 194 F C 2.056 177.887 175.800 0.052 0.000 1.131 194 F CA 0.719 58.737 58.000 0.028 0.000 1.457 194 F CB -0.530 38.475 39.000 0.009 0.000 1.095 194 F HN 0.120 nan 8.300 nan 0.000 0.574 195 D N -0.973 119.543 120.400 0.194 0.000 2.277 195 D HA 0.052 4.689 4.640 -0.006 0.000 0.209 195 D C 2.494 178.888 176.300 0.156 0.000 0.970 195 D CA 0.973 55.061 54.000 0.146 0.000 0.874 195 D CB -0.531 40.307 40.800 0.063 0.000 0.982 195 D HN 0.238 nan 8.370 nan 0.000 0.504 196 G N 1.214 110.076 108.800 0.103 0.000 2.511 196 G HA2 -0.248 3.709 3.960 -0.006 0.000 0.216 196 G HA3 -0.248 3.709 3.960 -0.006 0.000 0.216 196 G C 1.717 176.677 174.900 0.100 0.000 1.218 196 G CA 1.596 46.739 45.100 0.072 0.000 0.788 196 G HN 0.352 nan 8.290 nan 0.000 0.560 197 A N 0.029 122.920 122.820 0.118 0.000 1.892 197 A HA -0.155 4.161 4.320 -0.006 0.000 0.218 197 A C 2.217 179.883 177.584 0.136 0.000 1.188 197 A CA 2.052 54.161 52.037 0.121 0.000 0.631 197 A CB -0.905 18.199 19.000 0.174 0.000 0.822 197 A HN 0.591 nan 8.150 nan 0.000 0.447 198 Y N 1.181 121.523 120.300 0.070 0.000 2.049 198 Y HA -0.333 4.212 4.550 -0.008 0.000 0.277 198 Y C 2.767 178.682 175.900 0.025 0.000 1.143 198 Y CA 2.648 60.773 58.100 0.041 0.000 1.115 198 Y CB -0.457 38.022 38.460 0.033 0.000 0.975 198 Y HN 0.582 nan 8.280 nan 0.000 0.487 199 Q N -0.172 119.803 119.800 0.292 0.000 2.500 199 Q HA -0.165 4.172 4.340 -0.006 0.000 0.213 199 Q C 1.930 177.945 176.000 0.023 0.000 0.974 199 Q CA 1.189 57.082 55.803 0.150 0.000 0.918 199 Q CB -0.254 28.601 28.738 0.194 0.000 0.980 199 Q HN 0.324 nan 8.270 nan 0.000 0.505 200 R N 1.857 122.366 120.500 0.016 0.000 2.075 200 R HA -0.049 4.287 4.340 -0.006 0.000 0.226 200 R C 2.242 178.516 176.300 -0.044 0.000 1.114 200 R CA 1.939 58.034 56.100 -0.008 0.000 0.972 200 R CB -0.639 29.663 30.300 0.004 0.000 0.869 200 R HN 0.365 nan 8.270 nan 0.000 0.437 201 S N -0.453 115.200 115.700 -0.079 0.000 2.453 201 S HA -0.051 4.415 4.470 -0.006 0.000 0.231 201 S C 1.833 176.345 174.600 -0.148 0.000 1.005 201 S CA 0.816 58.954 58.200 -0.103 0.000 0.949 201 S CB -0.151 62.983 63.200 -0.109 0.000 0.774 201 S HN 0.357 nan 8.310 nan 0.000 0.510 202 K N 1.262 121.538 120.400 -0.207 0.000 2.515 202 K HA 0.087 4.403 4.320 -0.006 0.000 0.196 202 K C 2.276 178.824 176.600 -0.086 0.000 1.038 202 K CA 0.514 56.690 56.287 -0.185 0.000 0.967 202 K CB -0.089 32.280 32.500 -0.217 0.000 0.780 202 K HN 0.533 nan 8.250 nan 0.000 0.483 203 R N 0.022 120.484 120.500 -0.063 0.000 2.090 203 R HA -0.004 4.333 4.340 -0.006 0.000 0.228 203 R C 1.015 177.297 176.300 -0.031 0.000 1.110 203 R CA 0.995 57.074 56.100 -0.036 0.000 0.973 203 R CB -0.378 29.907 30.300 -0.025 0.000 0.869 203 R HN 0.173 nan 8.270 nan 0.000 0.440 204 G N 0.000 108.779 108.800 -0.035 0.000 5.446 204 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 204 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 204 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925