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 3c48_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMRVAMISM HTSPLQQXXX XXXXGMNVYI LSTATELAKQ GIEVDIYTRA DATA SEQUENCE TRPSQGEIVR VAENLRVINI AAGPYEGLSK EELPTQLAAF TGGMLSFTRR DATA SEQUENCE EKVTYDLIHS HYWLSGQVGW LLRDLWRIPL IHTAHTLAAV KNSYXXXXDT DATA SEQUENCE PESEARRICE QQLVDNADVL AVNTQEEMQD LMHHYDADPD RISVVSPGAD DATA SEQUENCE VELYSPGXXX XTERSRRELG IPLHTKVVAF VGRLQPFKGP QVLIKAVAAL DATA SEQUENCE FDRDPDRNLR VIICGGPSXX XXXXDTYRHM AEELGVEKRI RFLDPRPPSE DATA SEQUENCE LVAVYRAADI VAVPSFNESF GLVAMEAQAS GTPVIAARVG GLPIAVAEGE DATA SEQUENCE TGLLVDGHSP HAWADALATL LDDDETRIRM GEDAVEHART FSWAATAAQL DATA SEQUENCE SSLYNDAIAN ENVDGETHHG 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 0.000 174.507 174.600 -0.155 0.000 1.055 -1 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 -1 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 0 H N 2.968 122.051 119.070 0.021 0.000 3.091 0 H HA 0.392 4.948 4.556 -0.001 0.000 0.289 0 H C -0.016 175.328 175.328 0.026 0.000 0.995 0 H CA 0.688 56.745 56.048 0.016 0.000 1.461 0 H CB 0.326 30.089 29.762 0.002 0.000 1.510 0 H HN 0.717 nan 8.280 nan 0.000 0.546 1 M N 3.573 123.243 119.600 0.116 0.000 2.371 1 M HA 0.315 4.794 4.480 -0.001 0.000 0.287 1 M C -1.366 174.996 176.300 0.103 0.000 1.149 1 M CA -0.541 54.822 55.300 0.104 0.000 0.929 1 M CB 2.546 35.213 32.600 0.113 0.000 1.683 1 M HN 0.499 nan 8.290 nan 0.000 0.470 2 R N 3.654 124.212 120.500 0.097 0.000 2.532 2 R HA 0.784 5.123 4.340 -0.001 0.000 0.297 2 R C -2.200 174.245 176.300 0.242 0.000 0.984 2 R CA -0.558 55.622 56.100 0.133 0.000 0.884 2 R CB 2.045 32.355 30.300 0.017 0.000 1.182 2 R HN 0.611 nan 8.270 nan 0.000 0.442 3 V N 3.124 123.206 119.914 0.280 0.000 2.495 3 V HA 0.563 4.683 4.120 -0.001 0.000 0.298 3 V C -0.295 175.934 176.094 0.226 0.000 1.031 3 V CA -0.837 61.582 62.300 0.198 0.000 0.871 3 V CB 1.721 33.588 31.823 0.073 0.000 0.988 3 V HN 0.902 nan 8.190 nan 0.000 0.432 4 A N 6.858 129.675 122.820 -0.004 0.000 2.260 4 A HA 0.732 5.052 4.320 -0.001 0.000 0.312 4 A C -0.131 177.499 177.584 0.077 0.000 1.321 4 A CA -0.388 51.551 52.037 -0.163 0.000 0.928 4 A CB 0.151 18.748 19.000 -0.672 0.000 1.158 4 A HN 0.812 nan 8.150 nan 0.000 0.542 5 M N 2.842 122.556 119.600 0.189 0.000 2.277 5 M HA 0.430 4.909 4.480 -0.001 0.000 0.350 5 M C -0.671 175.805 176.300 0.295 0.000 1.180 5 M CA 0.199 55.653 55.300 0.258 0.000 1.103 5 M CB 1.132 33.883 32.600 0.251 0.000 1.577 5 M HN 0.498 nan 8.290 nan 0.000 0.459 6 I N 1.449 122.214 120.570 0.326 0.000 2.410 6 I HA 0.234 4.403 4.170 -0.001 0.000 0.286 6 I C -0.062 176.250 176.117 0.325 0.000 1.009 6 I CA -0.255 61.241 61.300 0.326 0.000 1.111 6 I CB 1.860 40.025 38.000 0.274 0.000 1.262 6 I HN 0.617 nan 8.210 nan 0.000 0.443 7 S N 6.735 122.577 115.700 0.236 0.000 2.300 7 S HA 0.222 4.692 4.470 -0.001 0.000 0.172 7 S C 0.912 175.500 174.600 -0.019 0.000 1.484 7 S CA -0.582 57.680 58.200 0.103 0.000 1.265 7 S CB 0.371 63.549 63.200 -0.036 0.000 1.313 7 S HN 0.778 nan 8.310 nan 0.000 0.387 8 M N 2.582 122.140 119.600 -0.070 0.000 2.082 8 M HA -0.153 4.326 4.480 -0.001 0.000 0.258 8 M C 2.010 178.103 176.300 -0.344 0.000 1.069 8 M CA 2.153 57.140 55.300 -0.521 0.000 1.102 8 M CB -0.340 31.767 32.600 -0.821 0.000 1.336 8 M HN 0.829 nan 8.290 nan 0.000 0.404 9 H N -2.422 116.472 119.070 -0.294 0.000 2.551 9 H HA 0.202 4.757 4.556 -0.001 0.000 0.266 9 H C -0.156 175.047 175.328 -0.209 0.000 0.964 9 H CA 0.991 56.892 56.048 -0.245 0.000 1.180 9 H CB -0.384 29.260 29.762 -0.197 0.000 1.408 9 H HN 0.299 nan 8.280 nan 0.000 0.563 10 T N 0.391 114.535 114.554 -0.684 0.000 3.071 10 T HA 0.301 4.650 4.350 -0.001 0.000 0.311 10 T C -1.260 173.220 174.700 -0.367 0.000 1.042 10 T CA -0.540 61.223 62.100 -0.562 0.000 1.028 10 T CB 1.620 70.037 68.868 -0.751 0.000 1.068 10 T HN 0.288 nan 8.240 nan 0.000 0.451 11 S N 5.031 120.575 115.700 -0.259 0.000 2.523 11 S HA 0.428 4.898 4.470 -0.001 0.000 0.275 11 S C -1.187 173.298 174.600 -0.191 0.000 1.281 11 S CA -1.612 56.471 58.200 -0.196 0.000 1.050 11 S CB 1.008 64.114 63.200 -0.157 0.000 0.937 11 S HN 0.652 nan 8.310 nan 0.000 0.492 12 P HA -0.040 nan 4.420 nan 0.000 0.228 12 P C 0.740 177.956 177.300 -0.141 0.000 1.151 12 P CA 0.444 63.442 63.100 -0.169 0.000 0.770 12 P CB 0.111 31.718 31.700 -0.156 0.000 0.786 13 L N -0.383 120.765 121.223 -0.125 0.000 2.627 13 L HA 0.131 4.471 4.340 -0.001 0.000 0.232 13 L C 1.427 178.242 176.870 -0.092 0.000 1.150 13 L CA 0.534 55.313 54.840 -0.101 0.000 0.917 13 L CB -1.192 40.813 42.059 -0.090 0.000 1.104 13 L HN 0.165 nan 8.230 nan 0.000 0.445 14 Q N -1.125 118.613 119.800 -0.104 0.000 2.378 14 Q HA 0.678 5.018 4.340 -0.001 0.000 0.276 14 Q C -0.975 174.972 176.000 -0.088 0.000 1.083 14 Q CA -0.896 54.853 55.803 -0.090 0.000 0.856 14 Q CB 1.772 30.453 28.738 -0.095 0.000 1.383 14 Q HN 0.205 nan 8.270 nan 0.000 0.458 24 M N 1.170 120.648 119.600 -0.204 0.000 2.108 24 M HA -0.056 4.423 4.480 -0.001 0.000 0.261 24 M C 2.210 178.327 176.300 -0.306 0.000 1.066 24 M CA 1.671 56.711 55.300 -0.434 0.000 1.107 24 M CB -0.655 31.575 32.600 -0.617 0.000 1.356 24 M HN 0.385 nan 8.290 nan 0.000 0.406 25 N N 0.019 118.565 118.700 -0.256 0.000 2.037 25 N HA -0.190 4.549 4.740 -0.001 0.000 0.196 25 N C 1.649 177.028 175.510 -0.217 0.000 1.034 25 N CA 1.475 54.385 53.050 -0.233 0.000 0.861 25 N CB -0.156 38.213 38.487 -0.196 0.000 1.039 25 N HN 0.108 nan 8.380 nan 0.000 0.427 26 V N 0.558 120.362 119.914 -0.184 0.000 2.295 26 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 26 V C 1.836 177.654 176.094 -0.460 0.000 1.049 26 V CA 1.622 63.767 62.300 -0.258 0.000 1.024 26 V CB -0.719 31.020 31.823 -0.139 0.000 0.648 26 V HN 0.383 nan 8.190 nan 0.000 0.447 27 Y N 0.398 120.453 120.300 -0.408 0.000 2.097 27 Y HA -0.272 4.277 4.550 -0.001 0.000 0.282 27 Y C 2.318 177.987 175.900 -0.385 0.000 1.152 27 Y CA 2.107 59.974 58.100 -0.388 0.000 1.136 27 Y CB -0.124 38.411 38.460 0.124 0.000 0.975 27 Y HN 0.166 nan 8.280 nan 0.000 0.498 28 I N -0.607 119.917 120.570 -0.076 0.000 2.179 28 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 28 I C 2.251 178.235 176.117 -0.221 0.000 1.088 28 I CA 1.248 62.414 61.300 -0.223 0.000 1.357 28 I CB -0.447 37.301 38.000 -0.421 0.000 1.051 28 I HN 0.304 nan 8.210 nan 0.000 0.409 29 L N 0.125 121.191 121.223 -0.261 0.000 2.056 29 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 29 L C 2.556 179.256 176.870 -0.283 0.000 1.078 29 L CA 1.791 56.491 54.840 -0.234 0.000 0.749 29 L CB -0.486 41.441 42.059 -0.220 0.000 0.901 29 L HN 0.086 nan 8.230 nan 0.000 0.433 30 S N -0.969 114.437 115.700 -0.491 0.000 2.355 30 S HA -0.188 4.281 4.470 -0.001 0.000 0.222 30 S C 1.898 176.292 174.600 -0.343 0.000 1.031 30 S CA 1.671 59.498 58.200 -0.621 0.000 0.993 30 S CB -0.828 61.461 63.200 -1.518 0.000 0.859 30 S HN 0.768 nan 8.310 nan 0.000 0.453 31 T N 1.475 115.842 114.554 -0.311 0.000 2.708 31 T HA 0.004 4.353 4.350 -0.001 0.000 0.266 31 T C 2.000 176.704 174.700 0.008 0.000 1.037 31 T CA 1.212 63.278 62.100 -0.057 0.000 1.146 31 T CB -0.771 68.074 68.868 -0.037 0.000 0.865 31 T HN 0.329 nan 8.240 nan 0.000 0.435 32 A N 1.758 124.572 122.820 -0.011 0.000 1.892 32 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 32 A C 2.662 180.251 177.584 0.009 0.000 1.188 32 A CA 2.451 54.506 52.037 0.030 0.000 0.631 32 A CB -1.661 17.341 19.000 0.003 0.000 0.822 32 A HN 0.585 nan 8.150 nan 0.000 0.447 33 T N -0.279 114.250 114.554 -0.042 0.000 2.788 33 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 33 T C 1.817 176.507 174.700 -0.016 0.000 1.044 33 T CA 1.497 63.574 62.100 -0.039 0.000 1.139 33 T CB -0.182 68.641 68.868 -0.075 0.000 0.867 33 T HN 0.460 nan 8.240 nan 0.000 0.454 34 E N 0.861 121.057 120.200 -0.007 0.000 2.112 34 E HA 0.100 4.450 4.350 -0.001 0.000 0.190 34 E C 2.314 178.922 176.600 0.014 0.000 0.979 34 E CA 0.444 56.847 56.400 0.005 0.000 0.814 34 E CB -0.340 29.384 29.700 0.039 0.000 0.762 34 E HN 0.451 nan 8.360 nan 0.000 0.460 35 L N 0.562 121.811 121.223 0.043 0.000 2.046 35 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 35 L C 2.517 179.424 176.870 0.061 0.000 1.077 35 L CA 1.212 56.094 54.840 0.071 0.000 0.747 35 L CB -0.509 41.636 42.059 0.143 0.000 0.896 35 L HN 0.053 nan 8.230 nan 0.000 0.432 36 A N 0.077 122.928 122.820 0.050 0.000 1.908 36 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 36 A C 2.293 179.887 177.584 0.017 0.000 1.181 36 A CA 1.696 53.755 52.037 0.038 0.000 0.627 36 A CB -0.400 18.616 19.000 0.027 0.000 0.818 36 A HN 0.321 nan 8.150 nan 0.000 0.445 37 K N -0.421 119.980 120.400 0.002 0.000 2.211 37 K HA -0.191 4.128 4.320 -0.001 0.000 0.204 37 K C 1.860 178.450 176.600 -0.017 0.000 1.047 37 K CA 1.603 57.881 56.287 -0.014 0.000 0.935 37 K CB -0.183 32.298 32.500 -0.032 0.000 0.728 37 K HN 0.647 nan 8.250 nan 0.000 0.452 38 Q N -0.665 119.130 119.800 -0.009 0.000 2.444 38 Q HA 0.033 4.372 4.340 -0.001 0.000 0.206 38 Q C 0.812 176.810 176.000 -0.003 0.000 0.948 38 Q CA 0.486 56.282 55.803 -0.011 0.000 0.946 38 Q CB 0.617 29.354 28.738 -0.002 0.000 1.027 38 Q HN 0.529 nan 8.270 nan 0.000 0.513 39 G N 1.268 110.071 108.800 0.006 0.000 2.141 39 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.242 39 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.242 39 G C 0.077 174.993 174.900 0.026 0.000 0.982 39 G CA -0.288 44.816 45.100 0.006 0.000 0.662 39 G HN 0.310 nan 8.290 nan 0.000 0.527 40 I N 1.372 121.973 120.570 0.053 0.000 2.371 40 I HA 0.245 4.415 4.170 -0.001 0.000 0.290 40 I C 0.624 176.799 176.117 0.096 0.000 1.028 40 I CA -0.320 61.034 61.300 0.091 0.000 1.345 40 I CB 0.885 38.970 38.000 0.141 0.000 1.407 40 I HN 0.113 nan 8.210 nan 0.000 0.501 41 E N 5.628 125.888 120.200 0.100 0.000 2.223 41 E HA 0.311 4.660 4.350 -0.001 0.000 0.282 41 E C -1.044 175.646 176.600 0.149 0.000 1.046 41 E CA -0.316 56.145 56.400 0.103 0.000 0.857 41 E CB 1.414 31.163 29.700 0.083 0.000 1.055 41 E HN 0.288 nan 8.360 nan 0.000 0.409 42 V N 3.958 123.956 119.914 0.141 0.000 2.540 42 V HA 0.216 4.336 4.120 -0.001 0.000 0.302 42 V C -0.554 175.628 176.094 0.147 0.000 1.035 42 V CA -0.923 61.477 62.300 0.166 0.000 0.873 42 V CB 1.933 33.841 31.823 0.142 0.000 0.992 42 V HN 0.605 nan 8.190 nan 0.000 0.428 43 D N 4.570 125.090 120.400 0.200 0.000 2.381 43 D HA 0.522 5.161 4.640 -0.001 0.000 0.235 43 D C -0.414 175.912 176.300 0.042 0.000 1.068 43 D CA -0.077 53.979 54.000 0.093 0.000 0.832 43 D CB 2.202 43.129 40.800 0.212 0.000 1.101 43 D HN 0.361 nan 8.370 nan 0.000 0.515 44 I N 2.635 123.171 120.570 -0.056 0.000 2.304 44 I HA 0.189 4.359 4.170 -0.001 0.000 0.291 44 I C -0.340 175.717 176.117 -0.101 0.000 1.018 44 I CA -0.705 60.596 61.300 0.001 0.000 1.260 44 I CB 0.488 38.473 38.000 -0.025 0.000 1.390 44 I HN 0.152 nan 8.210 nan 0.000 0.475 45 Y N 4.436 124.754 120.300 0.031 0.000 2.320 45 Y HA 0.470 5.019 4.550 -0.001 0.000 0.334 45 Y C 0.655 176.664 175.900 0.183 0.000 1.055 45 Y CA -0.017 58.120 58.100 0.060 0.000 1.143 45 Y CB 1.797 40.289 38.460 0.054 0.000 1.193 45 Y HN 0.468 nan 8.280 nan 0.000 0.477 46 T N 3.548 118.265 114.554 0.273 0.000 2.883 46 T HA 0.372 4.721 4.350 -0.001 0.000 0.301 46 T C -0.988 173.840 174.700 0.214 0.000 1.158 46 T CA -0.910 61.284 62.100 0.157 0.000 1.007 46 T CB 1.131 69.973 68.868 -0.042 0.000 1.186 46 T HN 0.656 nan 8.240 nan 0.000 0.499 47 R N 1.496 121.985 120.500 -0.018 0.000 2.491 47 R HA 0.569 4.908 4.340 -0.001 0.000 0.283 47 R C 0.023 176.232 176.300 -0.153 0.000 1.072 47 R CA -0.274 55.811 56.100 -0.026 0.000 1.048 47 R CB 0.414 30.592 30.300 -0.203 0.000 0.983 47 R HN 0.717 nan 8.270 nan 0.000 0.450 48 A N 2.657 125.325 122.820 -0.255 0.000 2.454 48 A HA 0.121 4.441 4.320 -0.001 0.000 0.260 48 A C 0.921 177.945 177.584 -0.933 0.000 1.106 48 A CA 0.225 51.909 52.037 -0.588 0.000 0.780 48 A CB 0.285 18.859 19.000 -0.711 0.000 1.044 48 A HN 0.930 nan 8.150 nan 0.000 0.498 49 T N -0.462 113.739 114.554 -0.588 0.000 3.009 49 T HA 0.313 4.662 4.350 -0.001 0.000 0.267 49 T C 0.431 175.131 174.700 0.000 0.000 0.942 49 T CA -0.103 61.819 62.100 -0.297 0.000 0.883 49 T CB 0.105 68.882 68.868 -0.151 0.000 1.192 49 T HN 0.577 nan 8.240 nan 0.000 0.524 50 R N 1.512 122.038 120.500 0.044 0.000 2.545 50 R HA 0.407 4.746 4.340 -0.001 0.000 0.289 50 R C -2.498 173.937 176.300 0.224 0.000 1.327 50 R CA -1.823 54.365 56.100 0.148 0.000 1.040 50 R CB 1.726 32.049 30.300 0.040 0.000 1.176 50 R HN -0.006 nan 8.270 nan 0.000 0.518 51 P HA -0.298 nan 4.420 nan 0.000 0.218 51 P C 1.307 178.671 177.300 0.107 0.000 1.154 51 P CA 1.663 64.877 63.100 0.189 0.000 0.872 51 P CB 0.265 31.978 31.700 0.020 0.000 0.790 52 S N -1.105 114.637 115.700 0.070 0.000 2.440 52 S HA -0.236 4.233 4.470 -0.001 0.000 0.238 52 S C 1.930 176.550 174.600 0.034 0.000 1.010 52 S CA 1.125 59.349 58.200 0.039 0.000 0.972 52 S CB -1.094 62.122 63.200 0.026 0.000 0.774 52 S HN 0.270 nan 8.310 nan 0.000 0.501 53 Q N 0.939 120.764 119.800 0.041 0.000 2.311 53 Q HA 0.284 4.624 4.340 -0.001 0.000 0.203 53 Q C 1.435 177.449 176.000 0.024 0.000 0.954 53 Q CA 0.305 56.119 55.803 0.018 0.000 0.885 53 Q CB -0.399 28.337 28.738 -0.003 0.000 0.963 53 Q HN 0.773 nan 8.270 nan 0.000 0.471 54 G N 1.268 110.099 108.800 0.053 0.000 2.645 54 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.246 54 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.246 54 G C 0.196 175.123 174.900 0.044 0.000 1.322 54 G CA 0.266 45.401 45.100 0.057 0.000 0.898 54 G HN 0.380 nan 8.290 nan 0.000 0.573 55 E N -0.876 119.351 120.200 0.044 0.000 2.042 55 E HA 0.124 4.473 4.350 -0.001 0.000 0.189 55 E C 1.037 177.602 176.600 -0.059 0.000 0.974 55 E CA 0.627 57.036 56.400 0.014 0.000 0.806 55 E CB -0.008 29.743 29.700 0.085 0.000 0.769 55 E HN 0.483 nan 8.360 nan 0.000 0.451 56 I N 2.180 122.746 120.570 -0.007 0.000 2.339 56 I HA 0.215 4.385 4.170 -0.001 0.000 0.290 56 I C -0.938 175.162 176.117 -0.027 0.000 0.994 56 I CA -0.837 60.445 61.300 -0.029 0.000 1.191 56 I CB 1.994 40.034 38.000 0.066 0.000 1.343 56 I HN -0.130 nan 8.210 nan 0.000 0.458 57 V N 6.182 126.060 119.914 -0.059 0.000 2.347 57 V HA 0.354 4.473 4.120 -0.001 0.000 0.280 57 V C 0.202 176.273 176.094 -0.038 0.000 1.021 57 V CA -0.734 61.540 62.300 -0.044 0.000 0.847 57 V CB 1.378 33.167 31.823 -0.057 0.000 0.990 57 V HN 0.573 nan 8.190 nan 0.000 0.444 58 R N 4.113 124.601 120.500 -0.019 0.000 2.242 58 R HA 0.361 4.700 4.340 -0.001 0.000 0.334 58 R C 0.269 176.557 176.300 -0.020 0.000 1.071 58 R CA 0.074 56.166 56.100 -0.013 0.000 0.922 58 R CB 0.703 31.002 30.300 -0.002 0.000 1.023 58 R HN 0.537 nan 8.270 nan 0.000 0.458 59 V N 2.525 122.424 119.914 -0.024 0.000 2.492 59 V HA 0.391 4.510 4.120 -0.001 0.000 0.241 59 V C 0.692 176.772 176.094 -0.022 0.000 1.041 59 V CA 1.382 63.664 62.300 -0.030 0.000 1.057 59 V CB -0.368 31.430 31.823 -0.042 0.000 0.711 59 V HN 0.819 nan 8.190 nan 0.000 0.468 60 A N -1.131 121.681 122.820 -0.015 0.000 2.599 60 A HA 0.505 4.825 4.320 -0.001 0.000 0.290 60 A C -0.641 176.942 177.584 -0.001 0.000 1.101 60 A CA -0.513 51.518 52.037 -0.009 0.000 0.674 60 A CB 0.818 19.810 19.000 -0.013 0.000 1.277 60 A HN 0.131 nan 8.150 nan 0.000 0.419 61 E N 0.920 121.121 120.200 0.002 0.000 2.652 61 E HA -0.009 4.340 4.350 -0.001 0.000 0.255 61 E C -0.056 176.552 176.600 0.014 0.000 0.952 61 E CA 1.029 57.434 56.400 0.007 0.000 0.947 61 E CB -0.014 29.689 29.700 0.006 0.000 0.912 61 E HN 0.579 nan 8.360 nan 0.000 0.489 62 N N 1.296 120.008 118.700 0.021 0.000 2.965 62 N HA -0.241 4.498 4.740 -0.001 0.000 0.232 62 N C -0.715 174.819 175.510 0.040 0.000 0.913 62 N CA 0.803 53.874 53.050 0.034 0.000 0.981 62 N CB -0.915 37.594 38.487 0.037 0.000 1.077 62 N HN 0.336 nan 8.380 nan 0.000 0.589 63 L N 1.457 122.694 121.223 0.024 0.000 2.349 63 L HA 0.506 4.846 4.340 -0.001 0.000 0.278 63 L C -0.319 176.551 176.870 0.000 0.000 0.996 63 L CA -0.349 54.501 54.840 0.017 0.000 0.825 63 L CB 1.211 43.271 42.059 0.001 0.000 1.243 63 L HN 0.027 nan 8.230 nan 0.000 0.412 64 R N 3.489 123.986 120.500 -0.006 0.000 2.807 64 R HA 0.808 5.148 4.340 -0.001 0.000 0.276 64 R C -1.480 174.762 176.300 -0.096 0.000 0.979 64 R CA -1.077 54.998 56.100 -0.041 0.000 0.928 64 R CB 2.488 32.773 30.300 -0.024 0.000 1.191 64 R HN 0.371 nan 8.270 nan 0.000 0.471 65 V N 3.802 123.638 119.914 -0.129 0.000 2.459 65 V HA 0.414 4.534 4.120 -0.001 0.000 0.295 65 V C -0.313 175.618 176.094 -0.273 0.000 1.029 65 V CA -0.766 61.425 62.300 -0.183 0.000 0.874 65 V CB 1.797 33.540 31.823 -0.132 0.000 0.985 65 V HN 0.525 nan 8.190 nan 0.000 0.438 66 I N 4.357 124.661 120.570 -0.443 0.000 2.355 66 I HA 0.435 4.604 4.170 -0.001 0.000 0.288 66 I C -0.261 175.638 176.117 -0.363 0.000 0.999 66 I CA -0.738 60.198 61.300 -0.607 0.000 1.163 66 I CB 1.432 38.669 38.000 -1.271 0.000 1.316 66 I HN 0.521 nan 8.210 nan 0.000 0.454 67 N N 6.980 125.530 118.700 -0.249 0.000 2.426 67 N HA 0.394 5.133 4.740 -0.001 0.000 0.257 67 N C -0.477 174.982 175.510 -0.085 0.000 1.002 67 N CA -0.407 52.566 53.050 -0.130 0.000 0.942 67 N CB 2.105 40.524 38.487 -0.114 0.000 1.112 67 N HN 0.363 nan 8.380 nan 0.000 0.499 68 I N 1.453 122.031 120.570 0.013 0.000 2.339 68 I HA 0.275 4.445 4.170 -0.001 0.000 0.290 68 I C 0.557 176.731 176.117 0.095 0.000 0.994 68 I CA -1.244 60.088 61.300 0.054 0.000 1.191 68 I CB 0.808 38.813 38.000 0.008 0.000 1.343 68 I HN 0.338 nan 8.210 nan 0.000 0.458 69 A N 5.790 128.672 122.820 0.103 0.000 2.444 69 A HA 0.640 4.960 4.320 -0.001 0.000 0.273 69 A C 0.320 177.999 177.584 0.159 0.000 1.136 69 A CA -0.181 51.948 52.037 0.154 0.000 0.799 69 A CB -0.014 19.140 19.000 0.258 0.000 1.081 69 A HN 0.928 nan 8.150 nan 0.000 0.509 70 A N 3.246 126.158 122.820 0.154 0.000 2.768 70 A HA 0.696 5.015 4.320 -0.001 0.000 0.298 70 A C 0.402 178.054 177.584 0.113 0.000 1.159 70 A CA 0.411 52.541 52.037 0.155 0.000 0.783 70 A CB -0.085 19.063 19.000 0.246 0.000 1.333 70 A HN 2.863 nan 8.150 nan 0.000 0.412 71 G N 2.415 111.285 108.800 0.116 0.000 2.757 71 G HA2 0.070 4.029 3.960 -0.001 0.000 0.638 71 G HA3 0.070 4.029 3.960 -0.001 0.000 0.638 71 G C -2.717 172.275 174.900 0.152 0.000 1.344 71 G CA -0.387 44.774 45.100 0.102 0.000 0.855 71 G HN 0.917 nan 8.290 nan 0.000 0.537 72 P HA 0.304 nan 4.420 nan 0.000 0.272 72 P C 0.226 177.679 177.300 0.255 0.000 1.223 72 P CA -0.169 63.038 63.100 0.179 0.000 0.784 72 P CB 0.361 32.121 31.700 0.100 0.000 0.923 73 Y N 0.171 120.477 120.300 0.010 0.000 2.352 73 Y HA -0.089 4.460 4.550 -0.001 0.000 0.292 73 Y C 1.510 177.408 175.900 -0.004 0.000 1.136 73 Y CA 0.817 58.919 58.100 0.004 0.000 1.227 73 Y CB -0.057 38.405 38.460 0.004 0.000 0.991 73 Y HN 0.480 nan 8.280 nan 0.000 0.545 74 E N -3.056 117.233 120.200 0.148 0.000 2.446 74 E HA 0.540 4.889 4.350 -0.001 0.000 0.276 74 E C 0.520 177.152 176.600 0.054 0.000 0.969 74 E CA -0.610 55.833 56.400 0.071 0.000 0.800 74 E CB 1.805 31.538 29.700 0.055 0.000 1.341 74 E HN -0.048 nan 8.360 nan 0.000 0.460 75 G N 0.018 108.838 108.800 0.034 0.000 2.175 75 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.244 75 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.244 75 G C -0.508 174.408 174.900 0.027 0.000 0.982 75 G CA 0.199 45.316 45.100 0.029 0.000 0.641 75 G HN 0.378 nan 8.290 nan 0.000 0.527 76 L N 2.783 124.021 121.223 0.025 0.000 2.295 76 L HA 0.738 5.077 4.340 -0.001 0.000 0.281 76 L C 0.865 177.742 176.870 0.012 0.000 1.018 76 L CA -0.154 54.698 54.840 0.020 0.000 0.841 76 L CB 1.265 43.336 42.059 0.021 0.000 1.218 76 L HN 0.543 nan 8.230 nan 0.000 0.424 77 S N 3.140 118.851 115.700 0.018 0.000 2.614 77 S HA 0.187 4.656 4.470 -0.001 0.000 0.265 77 S C 1.175 175.790 174.600 0.026 0.000 1.303 77 S CA -0.120 58.093 58.200 0.021 0.000 1.000 77 S CB 0.804 64.021 63.200 0.029 0.000 0.935 77 S HN 0.743 nan 8.310 nan 0.000 0.551 78 K N 0.333 120.755 120.400 0.037 0.000 2.152 78 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 78 K C 1.525 178.170 176.600 0.075 0.000 1.048 78 K CA 1.705 58.024 56.287 0.054 0.000 0.933 78 K CB -0.232 32.317 32.500 0.082 0.000 0.721 78 K HN 0.683 nan 8.250 nan 0.000 0.447 79 E N 0.514 120.764 120.200 0.084 0.000 2.204 79 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 79 E C 1.203 177.857 176.600 0.089 0.000 0.989 79 E CA 1.076 57.539 56.400 0.106 0.000 0.824 79 E CB 0.147 29.899 29.700 0.087 0.000 0.756 79 E HN 0.293 nan 8.360 nan 0.000 0.477 80 E N -0.475 119.760 120.200 0.058 0.000 2.472 80 E HA 0.142 4.491 4.350 -0.001 0.000 0.196 80 E C 1.448 178.065 176.600 0.029 0.000 1.033 80 E CA -0.087 56.341 56.400 0.047 0.000 0.886 80 E CB 0.102 29.824 29.700 0.037 0.000 0.944 80 E HN 0.172 nan 8.360 nan 0.000 0.492 81 L N 0.833 122.061 121.223 0.008 0.000 2.129 81 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 81 L C -0.737 176.099 176.870 -0.056 0.000 1.087 81 L CA 1.272 56.087 54.840 -0.041 0.000 0.757 81 L CB -1.350 40.658 42.059 -0.085 0.000 0.896 81 L HN 0.160 nan 8.230 nan 0.000 0.434 82 P HA -0.216 nan 4.420 nan 0.000 0.217 82 P C 1.642 178.959 177.300 0.028 0.000 1.151 82 P CA 2.009 65.115 63.100 0.009 0.000 0.849 82 P CB -0.251 31.526 31.700 0.127 0.000 0.787 83 T N -3.970 110.604 114.554 0.033 0.000 2.946 83 T HA -0.157 4.192 4.350 -0.001 0.000 0.271 83 T C 1.448 176.167 174.700 0.032 0.000 1.104 83 T CA 1.057 63.177 62.100 0.034 0.000 1.114 83 T CB -0.614 68.275 68.868 0.035 0.000 0.867 83 T HN 0.087 nan 8.240 nan 0.000 0.513 84 Q N -0.166 119.648 119.800 0.023 0.000 2.198 84 Q HA 0.419 4.758 4.340 -0.001 0.000 0.209 84 Q C 1.920 177.961 176.000 0.069 0.000 0.848 84 Q CA -0.117 55.713 55.803 0.044 0.000 0.974 84 Q CB 0.141 28.900 28.738 0.036 0.000 1.115 84 Q HN 0.513 nan 8.270 nan 0.000 0.494 85 L N 0.034 121.281 121.223 0.040 0.000 1.989 85 L HA -0.210 4.130 4.340 -0.001 0.000 0.211 85 L C 2.260 179.182 176.870 0.085 0.000 1.071 85 L CA 1.715 56.589 54.840 0.056 0.000 0.749 85 L CB -0.431 41.642 42.059 0.023 0.000 0.890 85 L HN 0.181 nan 8.230 nan 0.000 0.431 86 A N -0.543 122.305 122.820 0.046 0.000 1.898 86 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 86 A C 2.474 180.078 177.584 0.032 0.000 1.181 86 A CA 1.489 53.538 52.037 0.019 0.000 0.620 86 A CB -0.718 18.281 19.000 -0.002 0.000 0.819 86 A HN 0.414 nan 8.150 nan 0.000 0.442 87 A N -1.061 121.796 122.820 0.062 0.000 1.902 87 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 87 A C 2.060 179.702 177.584 0.097 0.000 1.181 87 A CA 1.655 53.734 52.037 0.070 0.000 0.623 87 A CB -0.717 18.332 19.000 0.081 0.000 0.818 87 A HN 0.708 nan 8.150 nan 0.000 0.443 88 F N 1.295 121.240 119.950 -0.009 0.000 2.146 88 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 88 F C 2.426 178.213 175.800 -0.021 0.000 1.096 88 F CA 2.179 60.175 58.000 -0.008 0.000 1.275 88 F CB -0.598 38.392 39.000 -0.016 0.000 1.008 88 F HN 0.199 nan 8.300 nan 0.000 0.480 89 T N -0.070 114.450 114.554 -0.056 0.000 2.708 89 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 89 T C 2.184 176.767 174.700 -0.194 0.000 1.037 89 T CA 1.487 63.480 62.100 -0.179 0.000 1.146 89 T CB -1.251 67.562 68.868 -0.091 0.000 0.865 89 T HN 0.456 nan 8.240 nan 0.000 0.435 90 G N 0.964 109.700 108.800 -0.107 0.000 2.440 90 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.218 90 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.218 90 G C 1.729 176.593 174.900 -0.059 0.000 1.154 90 G CA 0.998 46.055 45.100 -0.072 0.000 0.767 90 G HN 0.573 nan 8.290 nan 0.000 0.552 91 G N 0.569 109.322 108.800 -0.077 0.000 2.418 91 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 91 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 91 G C 1.888 176.752 174.900 -0.061 0.000 1.158 91 G CA 0.951 46.022 45.100 -0.048 0.000 0.771 91 G HN 0.402 nan 8.290 nan 0.000 0.545 92 M N -0.300 119.146 119.600 -0.255 0.000 2.080 92 M HA -0.053 4.426 4.480 -0.001 0.000 0.260 92 M C 2.451 178.781 176.300 0.050 0.000 1.068 92 M CA 1.026 56.201 55.300 -0.209 0.000 1.109 92 M CB -0.369 31.900 32.600 -0.553 0.000 1.342 92 M HN 0.133 nan 8.290 nan 0.000 0.405 93 L N -0.261 120.960 121.223 -0.003 0.000 2.046 93 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 93 L C 2.592 179.542 176.870 0.134 0.000 1.077 93 L CA 1.782 56.678 54.840 0.092 0.000 0.747 93 L CB -1.368 40.688 42.059 -0.005 0.000 0.896 93 L HN 0.239 nan 8.230 nan 0.000 0.432 94 S N -0.732 115.028 115.700 0.100 0.000 2.368 94 S HA -0.212 4.257 4.470 -0.001 0.000 0.225 94 S C 1.851 176.538 174.600 0.146 0.000 1.030 94 S CA 1.282 59.543 58.200 0.103 0.000 0.999 94 S CB -0.459 62.791 63.200 0.084 0.000 0.844 94 S HN 0.440 nan 8.310 nan 0.000 0.459 95 F N 2.918 122.920 119.950 0.088 0.000 2.102 95 F HA -0.195 4.332 4.527 -0.001 0.000 0.298 95 F C 2.691 178.584 175.800 0.155 0.000 1.105 95 F CA 1.954 60.032 58.000 0.130 0.000 1.239 95 F CB -1.088 38.031 39.000 0.198 0.000 0.991 95 F HN 0.310 nan 8.300 nan 0.000 0.474 96 T N -1.113 113.561 114.554 0.201 0.000 2.833 96 T HA -0.201 4.148 4.350 -0.001 0.000 0.269 96 T C 2.049 176.728 174.700 -0.034 0.000 1.054 96 T CA 1.496 63.658 62.100 0.104 0.000 1.135 96 T CB -0.603 68.471 68.868 0.344 0.000 0.869 96 T HN 0.403 nan 8.240 nan 0.000 0.466 97 R N 0.777 121.281 120.500 0.007 0.000 2.062 97 R HA 0.146 4.485 4.340 -0.001 0.000 0.229 97 R C 3.034 179.287 176.300 -0.079 0.000 1.128 97 R CA 1.145 57.234 56.100 -0.018 0.000 0.960 97 R CB -0.264 30.049 30.300 0.021 0.000 0.855 97 R HN 0.398 nan 8.270 nan 0.000 0.432 98 R N 0.509 120.943 120.500 -0.110 0.000 2.081 98 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 98 R C 2.072 178.246 176.300 -0.209 0.000 1.131 98 R CA 1.503 57.523 56.100 -0.133 0.000 0.960 98 R CB -0.098 30.136 30.300 -0.111 0.000 0.856 98 R HN 0.149 nan 8.270 nan 0.000 0.436 99 E N 0.800 120.777 120.200 -0.372 0.000 2.318 99 E HA -0.035 4.314 4.350 -0.001 0.000 0.193 99 E C -0.446 176.009 176.600 -0.242 0.000 0.998 99 E CA 0.354 56.514 56.400 -0.400 0.000 0.859 99 E CB 0.237 29.440 29.700 -0.827 0.000 0.812 99 E HN 0.019 nan 8.360 nan 0.000 0.492 100 K N -0.394 119.887 120.400 -0.198 0.000 3.619 100 K HA -0.143 4.176 4.320 -0.001 0.000 0.275 100 K C -1.244 175.249 176.600 -0.177 0.000 0.993 100 K CA 0.539 56.738 56.287 -0.148 0.000 0.787 100 K CB -1.951 30.480 32.500 -0.114 0.000 1.431 100 K HN 0.115 nan 8.250 nan 0.000 0.451 101 V N 1.068 120.857 119.914 -0.208 0.000 2.540 101 V HA 0.483 4.602 4.120 -0.001 0.000 0.302 101 V C -0.409 175.415 176.094 -0.449 0.000 1.035 101 V CA -0.159 61.954 62.300 -0.311 0.000 0.873 101 V CB 2.231 33.896 31.823 -0.263 0.000 0.992 101 V HN 0.344 nan 8.190 nan 0.000 0.428 102 T N 6.958 121.178 114.554 -0.557 0.000 2.792 102 T HA 0.620 4.969 4.350 -0.001 0.000 0.280 102 T C -1.212 173.090 174.700 -0.662 0.000 0.990 102 T CA -0.029 61.730 62.100 -0.568 0.000 0.960 102 T CB 0.944 69.606 68.868 -0.344 0.000 0.939 102 T HN 0.546 nan 8.240 nan 0.000 0.439 103 Y N 0.893 120.930 120.300 -0.439 0.000 2.496 103 Y HA 0.378 4.927 4.550 -0.002 0.000 0.331 103 Y C 1.222 177.023 175.900 -0.165 0.000 1.140 103 Y CA -0.878 57.068 58.100 -0.257 0.000 1.166 103 Y CB 1.159 39.474 38.460 -0.242 0.000 1.249 103 Y HN 0.587 nan 8.280 nan 0.000 0.479 104 D N 0.781 121.242 120.400 0.102 0.000 2.388 104 D HA 0.148 4.787 4.640 -0.001 0.000 0.208 104 D C -0.467 175.876 176.300 0.072 0.000 1.035 104 D CA 0.647 54.685 54.000 0.063 0.000 0.875 104 D CB 1.119 41.952 40.800 0.054 0.000 0.984 104 D HN 0.355 nan 8.370 nan 0.000 0.508 105 L N 0.199 121.467 121.223 0.075 0.000 2.582 105 L HA 0.412 4.751 4.340 -0.001 0.000 0.257 105 L C -1.935 174.941 176.870 0.010 0.000 0.974 105 L CA -0.675 54.166 54.840 0.001 0.000 0.851 105 L CB 2.546 44.511 42.059 -0.156 0.000 1.424 105 L HN -0.296 nan 8.230 nan 0.000 0.412 106 I N 2.507 123.090 120.570 0.022 0.000 2.404 106 I HA 0.353 4.523 4.170 -0.001 0.000 0.293 106 I C -0.866 175.280 176.117 0.050 0.000 0.992 106 I CA -0.392 60.939 61.300 0.052 0.000 1.149 106 I CB 1.602 39.667 38.000 0.109 0.000 1.315 106 I HN 0.589 nan 8.210 nan 0.000 0.446 107 H N 5.287 124.349 119.070 -0.013 0.000 2.685 107 H HA 0.422 4.977 4.556 -0.001 0.000 0.307 107 H C -0.491 174.839 175.328 0.002 0.000 1.017 107 H CA -0.663 55.388 56.048 0.005 0.000 1.237 107 H CB 0.974 30.794 29.762 0.096 0.000 1.409 107 H HN 0.703 nan 8.280 nan 0.000 0.488 108 S N 4.373 120.218 115.700 0.242 0.000 2.617 108 S HA 0.365 4.835 4.470 -0.001 0.000 0.283 108 S C -0.622 173.934 174.600 -0.073 0.000 1.189 108 S CA -0.836 57.491 58.200 0.211 0.000 1.036 108 S CB 1.677 65.083 63.200 0.344 0.000 1.014 108 S HN 0.679 nan 8.310 nan 0.000 0.522 109 H N 0.962 120.177 119.070 0.242 0.000 2.744 109 H HA 0.399 4.955 4.556 -0.001 0.000 0.339 109 H C -0.992 174.556 175.328 0.367 0.000 1.004 109 H CA -0.031 56.152 56.048 0.225 0.000 1.257 109 H CB 1.001 30.902 29.762 0.231 0.000 1.552 109 H HN 0.830 nan 8.280 nan 0.000 0.522 110 Y N 2.186 122.643 120.300 0.262 0.000 2.515 110 Y HA -0.301 4.248 4.550 -0.001 0.000 0.021 110 Y C 0.830 176.893 175.900 0.273 0.000 1.710 110 Y CA -0.042 58.194 58.100 0.227 0.000 1.413 110 Y CB -0.163 38.337 38.460 0.067 0.000 2.059 110 Y HN 0.805 nan 8.280 nan 0.000 0.255 111 W N 4.122 125.209 121.300 -0.355 0.000 2.342 111 W HA -0.190 4.469 4.660 -0.002 0.000 0.297 111 W C 1.290 177.734 176.519 -0.125 0.000 1.213 111 W CA 1.784 58.996 57.345 -0.223 0.000 1.251 111 W CB -1.399 27.850 29.460 -0.352 0.000 1.136 111 W HN 0.661 nan 8.180 nan 0.000 0.526 112 L N 1.701 122.360 121.223 -0.940 0.000 2.017 112 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 112 L C 2.923 179.664 176.870 -0.214 0.000 1.073 112 L CA 2.148 56.537 54.840 -0.752 0.000 0.745 112 L CB -1.084 40.473 42.059 -0.838 0.000 0.894 112 L HN -0.123 nan 8.230 nan 0.000 0.432 113 S N -0.094 115.577 115.700 -0.049 0.000 2.402 113 S HA -0.105 4.364 4.470 -0.001 0.000 0.229 113 S C 2.027 176.728 174.600 0.168 0.000 1.021 113 S CA 1.062 59.335 58.200 0.122 0.000 0.974 113 S CB -0.565 62.772 63.200 0.228 0.000 0.800 113 S HN 0.612 nan 8.310 nan 0.000 0.484 114 G N 1.487 110.394 108.800 0.178 0.000 2.422 114 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.218 114 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.218 114 G C 1.399 176.334 174.900 0.058 0.000 1.146 114 G CA 0.498 45.603 45.100 0.010 0.000 0.769 114 G HN 0.339 nan 8.290 nan 0.000 0.547 115 Q N 0.227 120.094 119.800 0.111 0.000 2.084 115 Q HA -0.075 4.264 4.340 -0.001 0.000 0.202 115 Q C 2.990 179.078 176.000 0.147 0.000 0.978 115 Q CA 1.150 57.081 55.803 0.213 0.000 0.844 115 Q CB -0.762 28.086 28.738 0.182 0.000 0.898 115 Q HN 0.413 nan 8.270 nan 0.000 0.426 116 V N 0.449 120.425 119.914 0.103 0.000 2.287 116 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 116 V C 2.352 178.471 176.094 0.041 0.000 1.053 116 V CA 2.074 64.421 62.300 0.079 0.000 1.027 116 V CB -1.253 30.678 31.823 0.179 0.000 0.646 116 V HN 0.462 nan 8.190 nan 0.000 0.447 117 G N -1.501 107.357 108.800 0.096 0.000 2.422 117 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 117 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 117 G C 1.319 176.291 174.900 0.119 0.000 1.140 117 G CA 0.682 45.833 45.100 0.085 0.000 0.775 117 G HN 0.598 nan 8.290 nan 0.000 0.545 118 W N 1.286 122.550 121.300 -0.059 0.000 2.355 118 W HA 0.025 4.684 4.660 -0.001 0.000 0.309 118 W C 2.193 178.678 176.519 -0.057 0.000 1.206 118 W CA 1.071 58.378 57.345 -0.063 0.000 1.284 118 W CB -0.912 28.499 29.460 -0.082 0.000 1.145 118 W HN 0.164 nan 8.180 nan 0.000 0.502 119 L N 0.362 121.521 121.223 -0.106 0.000 2.012 119 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 119 L C 2.531 179.250 176.870 -0.251 0.000 1.073 119 L CA 2.085 56.772 54.840 -0.255 0.000 0.748 119 L CB -0.682 41.225 42.059 -0.253 0.000 0.891 119 L HN 0.024 nan 8.230 nan 0.000 0.431 120 L N -0.392 120.657 121.223 -0.289 0.000 2.093 120 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 120 L C 2.798 179.457 176.870 -0.351 0.000 1.085 120 L CA 1.326 55.828 54.840 -0.563 0.000 0.755 120 L CB -0.591 41.052 42.059 -0.693 0.000 0.904 120 L HN 0.392 nan 8.230 nan 0.000 0.435 121 R N -0.121 120.342 120.500 -0.062 0.000 2.096 121 R HA -0.148 4.192 4.340 -0.001 0.000 0.235 121 R C 1.552 177.902 176.300 0.083 0.000 1.127 121 R CA 1.677 57.831 56.100 0.092 0.000 0.968 121 R CB -0.896 29.482 30.300 0.130 0.000 0.861 121 R HN 0.164 nan 8.270 nan 0.000 0.440 122 D N 0.408 120.829 120.400 0.035 0.000 2.117 122 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 122 D C 1.759 178.048 176.300 -0.019 0.000 0.987 122 D CA 1.259 55.274 54.000 0.026 0.000 0.829 122 D CB -0.270 40.535 40.800 0.007 0.000 0.961 122 D HN 0.228 nan 8.370 nan 0.000 0.460 123 L N -0.438 120.704 121.223 -0.134 0.000 2.046 123 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 123 L C 1.491 178.380 176.870 0.032 0.000 1.077 123 L CA 1.506 56.246 54.840 -0.168 0.000 0.747 123 L CB -0.462 41.336 42.059 -0.436 0.000 0.896 123 L HN 0.101 nan 8.230 nan 0.000 0.432 124 W N 0.309 121.623 121.300 0.022 0.000 3.114 124 W HA 0.278 4.937 4.660 -0.002 0.000 0.279 124 W C 0.666 177.207 176.519 0.036 0.000 1.277 124 W CA -0.116 57.249 57.345 0.034 0.000 1.630 124 W CB -0.532 28.959 29.460 0.052 0.000 1.087 124 W HN 0.149 nan 8.180 nan 0.000 0.637 125 R N 0.663 121.307 120.500 0.240 0.000 3.264 125 R HA -0.202 4.137 4.340 -0.001 0.000 0.251 125 R C -0.152 176.240 176.300 0.154 0.000 0.971 125 R CA 0.982 57.175 56.100 0.156 0.000 0.658 125 R CB -2.838 27.531 30.300 0.114 0.000 1.095 125 R HN 0.277 nan 8.270 nan 0.000 0.443 126 I N -3.984 116.695 120.570 0.182 0.000 2.934 126 I HA 0.720 4.890 4.170 -0.001 0.000 0.306 126 I C -2.609 173.582 176.117 0.124 0.000 1.110 126 I CA -3.413 57.978 61.300 0.152 0.000 1.019 126 I CB 2.587 40.698 38.000 0.184 0.000 1.227 126 I HN -0.276 nan 8.210 nan 0.000 0.434 127 P HA 0.217 nan 4.420 nan 0.000 0.271 127 P C -0.949 176.384 177.300 0.055 0.000 1.218 127 P CA -0.242 62.896 63.100 0.063 0.000 0.780 127 P CB 0.703 32.429 31.700 0.044 0.000 0.901 128 L N 4.334 125.586 121.223 0.049 0.000 2.265 128 L HA 0.383 4.722 4.340 -0.001 0.000 0.289 128 L C -0.935 175.939 176.870 0.006 0.000 1.033 128 L CA -0.246 54.619 54.840 0.042 0.000 0.814 128 L CB -0.045 42.049 42.059 0.059 0.000 1.203 128 L HN 0.152 nan 8.230 nan 0.000 0.423 129 I N 4.859 125.409 120.570 -0.034 0.000 2.359 129 I HA 0.330 4.499 4.170 -0.001 0.000 0.294 129 I C -0.499 175.574 176.117 -0.073 0.000 0.987 129 I CA -0.454 60.773 61.300 -0.123 0.000 1.225 129 I CB 0.991 38.803 38.000 -0.315 0.000 1.366 129 I HN 0.691 nan 8.210 nan 0.000 0.466 130 H N 3.729 122.715 119.070 -0.139 0.000 2.667 130 H HA 0.571 5.126 4.556 -0.001 0.000 0.353 130 H C -1.132 174.156 175.328 -0.067 0.000 1.072 130 H CA -0.199 55.810 56.048 -0.065 0.000 1.214 130 H CB 1.550 31.274 29.762 -0.064 0.000 1.600 130 H HN 0.561 nan 8.280 nan 0.000 0.527 131 T N 4.689 118.843 114.554 -0.667 0.000 2.770 131 T HA 0.449 4.799 4.350 -0.001 0.000 0.283 131 T C 1.021 175.244 174.700 -0.796 0.000 0.988 131 T CA 0.011 61.750 62.100 -0.602 0.000 0.957 131 T CB 1.518 70.090 68.868 -0.494 0.000 0.930 131 T HN 0.783 nan 8.240 nan 0.000 0.443 132 A N 2.632 125.159 122.820 -0.488 0.000 1.930 132 A HA 0.021 4.340 4.320 -0.001 0.000 0.215 132 A C 1.551 179.187 177.584 0.087 0.000 1.176 132 A CA 1.384 53.339 52.037 -0.137 0.000 0.632 132 A CB -0.562 18.415 19.000 -0.039 0.000 0.819 132 A HN 1.084 nan 8.150 nan 0.000 0.445 133 H N -0.855 118.214 119.070 -0.001 0.000 4.988 133 H HA -0.205 4.350 4.556 -0.001 0.000 0.062 133 H C 0.686 176.076 175.328 0.103 0.000 0.573 133 H CA 2.109 58.177 56.048 0.034 0.000 0.989 133 H CB -2.233 27.558 29.762 0.047 0.000 0.461 133 H HN 0.802 nan 8.280 nan 0.000 0.781 134 T N -0.144 114.605 114.554 0.325 0.000 2.901 134 T HA 0.762 5.111 4.350 -0.001 0.000 0.293 134 T C -0.231 174.586 174.700 0.195 0.000 1.084 134 T CA -0.972 61.274 62.100 0.244 0.000 1.008 134 T CB 3.013 72.047 68.868 0.277 0.000 1.170 134 T HN 0.223 nan 8.240 nan 0.000 0.509 135 L N 1.279 122.581 121.223 0.131 0.000 2.408 135 L HA 0.652 4.991 4.340 -0.001 0.000 0.268 135 L C 1.489 178.406 176.870 0.077 0.000 0.986 135 L CA -1.327 53.567 54.840 0.090 0.000 0.820 135 L CB 1.981 44.116 42.059 0.126 0.000 1.303 135 L HN 0.975 nan 8.230 nan 0.000 0.411 136 A N 2.433 125.272 122.820 0.032 0.000 1.908 136 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 136 A C 2.165 179.725 177.584 -0.040 0.000 1.181 136 A CA 2.169 54.193 52.037 -0.022 0.000 0.627 136 A CB -0.444 18.491 19.000 -0.108 0.000 0.818 136 A HN 0.878 nan 8.150 nan 0.000 0.445 137 A N -0.985 121.815 122.820 -0.033 0.000 2.067 137 A HA 0.140 4.459 4.320 -0.001 0.000 0.219 137 A C 2.111 179.450 177.584 -0.410 0.000 1.158 137 A CA 1.614 53.484 52.037 -0.277 0.000 0.661 137 A CB -0.479 18.216 19.000 -0.509 0.000 0.801 137 A HN 0.373 nan 8.150 nan 0.000 0.452 138 V N -0.330 119.470 119.914 -0.190 0.000 2.500 138 V HA -0.133 3.986 4.120 -0.001 0.000 0.243 138 V C 2.297 178.365 176.094 -0.044 0.000 1.039 138 V CA 1.814 64.042 62.300 -0.120 0.000 1.053 138 V CB -0.502 31.338 31.823 0.030 0.000 0.695 138 V HN 0.476 nan 8.190 nan 0.000 0.463 139 K N 0.422 120.817 120.400 -0.008 0.000 2.026 139 K HA -0.077 4.242 4.320 -0.001 0.000 0.208 139 K C 0.786 177.380 176.600 -0.009 0.000 1.048 139 K CA 1.054 57.348 56.287 0.012 0.000 0.929 139 K CB -0.123 32.399 32.500 0.037 0.000 0.713 139 K HN 0.478 nan 8.250 nan 0.000 0.439 140 N N -0.209 118.469 118.700 -0.036 0.000 2.643 140 N HA 0.205 4.945 4.740 -0.001 0.000 0.305 140 N C -0.556 174.926 175.510 -0.047 0.000 1.283 140 N CA -0.281 52.748 53.050 -0.035 0.000 0.946 140 N CB 1.571 40.036 38.487 -0.037 0.000 1.149 140 N HN -0.069 nan 8.380 nan 0.000 0.600 141 S N -1.502 114.185 115.700 -0.022 0.000 2.586 141 S HA 0.222 4.691 4.470 -0.001 0.000 0.277 141 S C -1.488 173.143 174.600 0.052 0.000 1.131 141 S CA -0.752 57.456 58.200 0.013 0.000 0.848 141 S CB 0.136 63.346 63.200 0.018 0.000 1.091 141 S HN 0.434 nan 8.310 nan 0.000 0.453 148 T N -4.604 109.936 114.554 -0.024 0.000 2.865 148 T HA 0.654 5.003 4.350 -0.001 0.000 0.294 148 T C -2.326 172.362 174.700 -0.020 0.000 1.119 148 T CA -1.993 60.097 62.100 -0.018 0.000 1.007 148 T CB 1.756 70.618 68.868 -0.009 0.000 1.225 148 T HN 0.100 nan 8.240 nan 0.000 0.515 149 P HA -0.188 nan 4.420 nan 0.000 0.217 149 P C 1.284 178.573 177.300 -0.018 0.000 1.151 149 P CA 1.778 64.871 63.100 -0.011 0.000 0.849 149 P CB 0.021 31.720 31.700 -0.001 0.000 0.787 150 E N -0.677 119.516 120.200 -0.012 0.000 2.230 150 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 150 E C 1.896 178.460 176.600 -0.061 0.000 0.987 150 E CA 1.111 57.503 56.400 -0.013 0.000 0.841 150 E CB -0.882 28.835 29.700 0.028 0.000 0.783 150 E HN 0.222 nan 8.360 nan 0.000 0.481 151 S N 0.565 116.230 115.700 -0.057 0.000 2.383 151 S HA -0.183 4.287 4.470 -0.001 0.000 0.227 151 S C 1.992 176.513 174.600 -0.132 0.000 1.026 151 S CA 1.072 59.216 58.200 -0.094 0.000 0.981 151 S CB -0.124 63.042 63.200 -0.057 0.000 0.818 151 S HN 0.159 nan 8.310 nan 0.000 0.472 152 E N 2.133 122.277 120.200 -0.093 0.000 2.072 152 E HA 0.124 4.473 4.350 -0.001 0.000 0.191 152 E C 2.224 178.754 176.600 -0.117 0.000 0.985 152 E CA 1.333 57.681 56.400 -0.087 0.000 0.801 152 E CB -0.845 28.825 29.700 -0.049 0.000 0.750 152 E HN 0.615 nan 8.360 nan 0.000 0.452 153 A N 0.768 123.518 122.820 -0.117 0.000 1.902 153 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 153 A C 2.230 179.635 177.584 -0.298 0.000 1.181 153 A CA 1.871 53.831 52.037 -0.129 0.000 0.623 153 A CB -0.579 18.383 19.000 -0.063 0.000 0.818 153 A HN 0.224 nan 8.150 nan 0.000 0.443 154 R N -0.493 119.707 120.500 -0.499 0.000 2.081 154 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 154 R C 2.420 178.300 176.300 -0.700 0.000 1.131 154 R CA 1.633 57.094 56.100 -1.064 0.000 0.960 154 R CB -0.325 29.334 30.300 -1.067 0.000 0.856 154 R HN 0.542 nan 8.270 nan 0.000 0.436 155 R N 0.482 120.773 120.500 -0.348 0.000 2.073 155 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 155 R C 2.288 178.560 176.300 -0.047 0.000 1.134 155 R CA 1.869 57.896 56.100 -0.122 0.000 0.952 155 R CB -0.339 29.908 30.300 -0.088 0.000 0.850 155 R HN 0.284 nan 8.270 nan 0.000 0.433 156 I N 0.131 120.646 120.570 -0.091 0.000 2.208 156 I HA -0.400 3.769 4.170 -0.001 0.000 0.245 156 I C 2.474 178.572 176.117 -0.033 0.000 1.097 156 I CA 1.199 62.475 61.300 -0.039 0.000 1.363 156 I CB -0.222 37.759 38.000 -0.031 0.000 1.051 156 I HN 0.352 nan 8.210 nan 0.000 0.413 157 C N 0.421 119.665 119.300 -0.095 0.000 2.446 157 C HA -0.112 4.347 4.460 -0.001 0.000 0.277 157 C C 2.658 177.613 174.990 -0.059 0.000 1.275 157 C CA 0.722 59.732 59.018 -0.012 0.000 1.727 157 C CB -0.979 26.791 27.740 0.049 0.000 2.010 157 C HN 0.494 nan 8.230 nan 0.000 0.486 158 E N 0.222 120.330 120.200 -0.153 0.000 2.110 158 E HA -0.277 4.072 4.350 -0.001 0.000 0.193 158 E C 2.108 178.582 176.600 -0.211 0.000 0.988 158 E CA 1.184 57.461 56.400 -0.205 0.000 0.804 158 E CB -0.238 29.287 29.700 -0.292 0.000 0.745 158 E HN 0.533 nan 8.360 nan 0.000 0.458 159 Q N 1.184 120.985 119.800 0.001 0.000 2.084 159 Q HA -0.199 4.141 4.340 -0.001 0.000 0.202 159 Q C 1.918 177.860 176.000 -0.097 0.000 0.978 159 Q CA 1.653 57.501 55.803 0.074 0.000 0.844 159 Q CB 0.004 28.821 28.738 0.132 0.000 0.898 159 Q HN 0.285 nan 8.270 nan 0.000 0.426 160 Q N -0.520 119.195 119.800 -0.142 0.000 2.096 160 Q HA -0.137 4.202 4.340 -0.001 0.000 0.204 160 Q C 2.093 177.739 176.000 -0.591 0.000 0.982 160 Q CA 1.564 57.174 55.803 -0.322 0.000 0.850 160 Q CB -0.137 28.473 28.738 -0.213 0.000 0.901 160 Q HN 0.412 nan 8.270 nan 0.000 0.422 161 L N -0.339 120.599 121.223 -0.475 0.000 2.056 161 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 161 L C 2.356 178.991 176.870 -0.391 0.000 1.078 161 L CA 0.554 55.074 54.840 -0.533 0.000 0.749 161 L CB -0.542 41.196 42.059 -0.536 0.000 0.901 161 L HN 0.082 nan 8.230 nan 0.000 0.433 162 V N 0.164 119.904 119.914 -0.290 0.000 2.324 162 V HA -0.318 3.802 4.120 -0.001 0.000 0.250 162 V C 1.822 177.804 176.094 -0.186 0.000 1.060 162 V CA 2.044 64.224 62.300 -0.199 0.000 1.042 162 V CB -0.482 31.259 31.823 -0.137 0.000 0.650 162 V HN 0.467 nan 8.190 nan 0.000 0.450 163 D N -0.991 119.274 120.400 -0.224 0.000 2.348 163 D HA -0.003 4.637 4.640 -0.001 0.000 0.211 163 D C 1.698 177.880 176.300 -0.196 0.000 0.998 163 D CA 0.537 54.420 54.000 -0.194 0.000 0.873 163 D CB -0.002 40.693 40.800 -0.175 0.000 0.925 163 D HN 0.515 nan 8.370 nan 0.000 0.524 164 N N -0.112 118.357 118.700 -0.385 0.000 2.419 164 N HA 0.100 4.839 4.740 -0.001 0.000 0.216 164 N C 0.661 175.969 175.510 -0.337 0.000 1.118 164 N CA -0.030 52.750 53.050 -0.449 0.000 0.850 164 N CB 0.932 38.758 38.487 -1.101 0.000 1.292 164 N HN -0.048 nan 8.380 nan 0.000 0.467 165 A N 1.593 124.212 122.820 -0.336 0.000 2.483 165 A HA 0.043 4.362 4.320 -0.001 0.000 0.238 165 A C 0.832 178.360 177.584 -0.093 0.000 1.070 165 A CA 0.202 52.127 52.037 -0.185 0.000 0.770 165 A CB 0.340 19.256 19.000 -0.141 0.000 1.008 165 A HN 0.129 nan 8.150 nan 0.000 0.497 166 D N -0.040 120.335 120.400 -0.041 0.000 2.149 166 D HA 0.013 4.652 4.640 -0.001 0.000 0.201 166 D C 0.114 176.404 176.300 -0.017 0.000 0.972 166 D CA 1.525 55.515 54.000 -0.015 0.000 0.835 166 D CB 0.088 40.894 40.800 0.011 0.000 0.966 166 D HN 0.243 nan 8.370 nan 0.000 0.476 167 V N 1.285 121.187 119.914 -0.020 0.000 2.760 167 V HA 0.296 4.415 4.120 -0.001 0.000 0.309 167 V C -0.437 175.640 176.094 -0.028 0.000 1.077 167 V CA -0.698 61.588 62.300 -0.022 0.000 0.910 167 V CB 2.639 34.455 31.823 -0.012 0.000 1.008 167 V HN -0.049 nan 8.190 nan 0.000 0.424 168 L N 4.156 125.360 121.223 -0.032 0.000 2.283 168 L HA 0.733 5.072 4.340 -0.001 0.000 0.281 168 L C 0.473 177.316 176.870 -0.044 0.000 1.033 168 L CA -0.424 54.398 54.840 -0.031 0.000 0.848 168 L CB 1.364 43.400 42.059 -0.039 0.000 1.226 168 L HN 0.746 nan 8.230 nan 0.000 0.429 169 A N 4.094 126.879 122.820 -0.059 0.000 2.320 169 A HA 0.682 5.001 4.320 -0.001 0.000 0.287 169 A C -0.065 177.485 177.584 -0.058 0.000 1.181 169 A CA -0.429 51.587 52.037 -0.035 0.000 0.831 169 A CB 0.761 19.767 19.000 0.010 0.000 1.102 169 A HN 0.539 nan 8.150 nan 0.000 0.513 170 V N 0.754 120.645 119.914 -0.038 0.000 3.001 170 V HA 0.534 4.653 4.120 -0.001 0.000 0.314 170 V C 0.469 176.551 176.094 -0.019 0.000 1.099 170 V CA -0.878 61.392 62.300 -0.051 0.000 0.989 170 V CB 1.813 33.611 31.823 -0.042 0.000 1.040 170 V HN 0.685 nan 8.190 nan 0.000 0.434 171 N N 1.069 119.761 118.700 -0.012 0.000 2.300 171 N HA 0.083 4.822 4.740 -0.001 0.000 0.179 171 N C 0.735 176.226 175.510 -0.033 0.000 1.016 171 N CA 1.463 54.521 53.050 0.014 0.000 0.876 171 N CB -0.022 38.499 38.487 0.057 0.000 0.979 171 N HN 1.106 nan 8.380 nan 0.000 0.432 172 T N -4.241 110.300 114.554 -0.022 0.000 2.816 172 T HA 0.255 4.605 4.350 -0.001 0.000 0.299 172 T C 0.406 175.096 174.700 -0.017 0.000 1.230 172 T CA -0.781 61.305 62.100 -0.024 0.000 1.007 172 T CB 1.598 70.467 68.868 0.002 0.000 1.289 172 T HN -0.282 nan 8.240 nan 0.000 0.508 173 Q N 0.388 120.179 119.800 -0.015 0.000 2.124 173 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 173 Q C 1.935 177.934 176.000 -0.003 0.000 0.977 173 Q CA 1.925 57.720 55.803 -0.014 0.000 0.850 173 Q CB -0.282 28.450 28.738 -0.011 0.000 0.901 173 Q HN 0.933 nan 8.270 nan 0.000 0.429 174 E N 0.886 121.096 120.200 0.016 0.000 2.085 174 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 174 E C 1.849 178.476 176.600 0.045 0.000 0.994 174 E CA 1.019 57.441 56.400 0.038 0.000 0.801 174 E CB 0.067 29.799 29.700 0.054 0.000 0.743 174 E HN 0.334 nan 8.360 nan 0.000 0.453 175 E N 0.117 120.339 120.200 0.036 0.000 2.110 175 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 175 E C 2.128 178.740 176.600 0.020 0.000 0.988 175 E CA 1.043 57.467 56.400 0.039 0.000 0.804 175 E CB -0.088 29.624 29.700 0.021 0.000 0.745 175 E HN 0.349 nan 8.360 nan 0.000 0.458 176 M N 0.495 120.091 119.600 -0.007 0.000 2.080 176 M HA -0.265 4.214 4.480 -0.001 0.000 0.260 176 M C 2.096 178.362 176.300 -0.056 0.000 1.068 176 M CA 1.708 56.990 55.300 -0.030 0.000 1.109 176 M CB 0.024 32.600 32.600 -0.040 0.000 1.342 176 M HN 0.065 nan 8.290 nan 0.000 0.405 177 Q N -0.083 119.674 119.800 -0.071 0.000 2.084 177 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 177 Q C 1.613 177.519 176.000 -0.157 0.000 0.978 177 Q CA 1.583 57.278 55.803 -0.180 0.000 0.844 177 Q CB -0.342 28.325 28.738 -0.119 0.000 0.898 177 Q HN 0.563 nan 8.270 nan 0.000 0.426 178 D N 0.606 121.034 120.400 0.046 0.000 2.123 178 D HA -0.132 4.507 4.640 -0.001 0.000 0.196 178 D C 1.809 178.260 176.300 0.251 0.000 0.992 178 D CA 0.857 54.986 54.000 0.215 0.000 0.833 178 D CB -0.008 40.949 40.800 0.261 0.000 0.954 178 D HN 0.088 nan 8.370 nan 0.000 0.455 179 L N 0.215 121.529 121.223 0.152 0.000 2.093 179 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 179 L C 2.412 179.352 176.870 0.118 0.000 1.085 179 L CA 1.212 56.158 54.840 0.176 0.000 0.755 179 L CB -0.678 41.405 42.059 0.039 0.000 0.904 179 L HN 0.066 nan 8.230 nan 0.000 0.435 180 M N -2.001 117.581 119.600 -0.029 0.000 2.117 180 M HA -0.215 4.264 4.480 -0.001 0.000 0.262 180 M C 2.267 178.515 176.300 -0.086 0.000 1.065 180 M CA 1.655 56.895 55.300 -0.099 0.000 1.114 180 M CB -0.570 31.903 32.600 -0.212 0.000 1.361 180 M HN 0.308 nan 8.290 nan 0.000 0.408 181 H N -1.353 117.661 119.070 -0.093 0.000 2.299 181 H HA -0.089 4.466 4.556 -0.001 0.000 0.302 181 H C 2.048 177.209 175.328 -0.277 0.000 1.078 181 H CA 1.150 57.052 56.048 -0.243 0.000 1.323 181 H CB 0.112 29.613 29.762 -0.436 0.000 1.381 181 H HN 0.382 nan 8.280 nan 0.000 0.498 182 H N -1.410 117.706 119.070 0.077 0.000 2.497 182 H HA 0.004 4.559 4.556 -0.001 0.000 0.282 182 H C 0.670 175.743 175.328 -0.426 0.000 1.003 182 H CA 0.972 56.907 56.048 -0.189 0.000 1.307 182 H CB 0.441 30.063 29.762 -0.234 0.000 1.437 182 H HN 0.460 nan 8.280 nan 0.000 0.544 183 Y N -0.236 120.113 120.300 0.081 0.000 2.527 183 Y HA 0.130 4.679 4.550 -0.001 0.000 0.247 183 Y C 0.365 176.251 175.900 -0.024 0.000 1.138 183 Y CA -0.381 57.727 58.100 0.014 0.000 1.228 183 Y CB 0.886 39.346 38.460 -0.001 0.000 1.252 183 Y HN -0.041 nan 8.280 nan 0.000 0.531 184 D N 1.326 121.772 120.400 0.078 0.000 2.751 184 D HA -0.185 4.454 4.640 -0.001 0.000 0.233 184 D C 0.155 176.464 176.300 0.015 0.000 1.149 184 D CA 0.669 54.680 54.000 0.019 0.000 0.682 184 D CB -0.848 39.947 40.800 -0.007 0.000 1.068 184 D HN 0.358 nan 8.370 nan 0.000 0.429 185 A N 0.740 123.580 122.820 0.033 0.000 2.462 185 A HA 0.262 4.582 4.320 -0.001 0.000 0.243 185 A C 0.453 178.019 177.584 -0.029 0.000 1.076 185 A CA 0.106 52.141 52.037 -0.003 0.000 0.773 185 A CB 0.503 19.500 19.000 -0.005 0.000 1.010 185 A HN 0.277 nan 8.150 nan 0.000 0.493 186 D N 3.265 123.641 120.400 -0.039 0.000 2.358 186 D HA 0.159 4.798 4.640 -0.001 0.000 0.258 186 D C -1.257 175.019 176.300 -0.039 0.000 1.223 186 D CA -1.773 52.203 54.000 -0.040 0.000 0.886 186 D CB 1.044 41.819 40.800 -0.041 0.000 1.120 186 D HN 0.225 nan 8.370 nan 0.000 0.482 187 P HA -0.107 nan 4.420 nan 0.000 0.222 187 P C 0.476 177.756 177.300 -0.033 0.000 1.147 187 P CA 0.662 63.737 63.100 -0.041 0.000 0.790 187 P CB 0.440 32.113 31.700 -0.046 0.000 0.780 188 D N -0.366 120.017 120.400 -0.029 0.000 2.371 188 D HA -0.053 4.587 4.640 -0.001 0.000 0.221 188 D C 1.710 177.998 176.300 -0.020 0.000 0.986 188 D CA 0.634 54.621 54.000 -0.022 0.000 0.899 188 D CB -0.154 40.635 40.800 -0.018 0.000 0.902 188 D HN 0.278 nan 8.370 nan 0.000 0.530 189 R N -0.352 120.132 120.500 -0.026 0.000 2.362 189 R HA 0.291 4.631 4.340 -0.001 0.000 0.227 189 R C 0.337 176.620 176.300 -0.029 0.000 0.905 189 R CA -0.075 56.008 56.100 -0.027 0.000 1.067 189 R CB 0.923 31.202 30.300 -0.035 0.000 1.078 189 R HN 0.076 nan 8.270 nan 0.000 0.516 190 I N 0.901 121.452 120.570 -0.031 0.000 2.336 190 I HA 0.177 4.346 4.170 -0.001 0.000 0.292 190 I C -0.262 175.839 176.117 -0.028 0.000 0.991 190 I CA -0.202 61.078 61.300 -0.033 0.000 1.227 190 I CB 1.981 39.958 38.000 -0.037 0.000 1.366 190 I HN -0.114 nan 8.210 nan 0.000 0.466 191 S N 4.972 120.656 115.700 -0.026 0.000 2.482 191 S HA 0.458 4.927 4.470 -0.001 0.000 0.303 191 S C -0.308 174.276 174.600 -0.027 0.000 1.091 191 S CA -0.691 57.495 58.200 -0.023 0.000 1.057 191 S CB 2.034 65.224 63.200 -0.016 0.000 1.031 191 S HN 0.282 nan 8.310 nan 0.000 0.485 192 V N 3.620 123.513 119.914 -0.034 0.000 2.408 192 V HA 0.265 4.384 4.120 -0.001 0.000 0.267 192 V C -0.277 175.780 176.094 -0.062 0.000 1.047 192 V CA -0.370 61.902 62.300 -0.047 0.000 0.937 192 V CB 0.763 32.553 31.823 -0.056 0.000 0.999 192 V HN 0.675 nan 8.190 nan 0.000 0.472 193 V N 4.650 124.536 119.914 -0.048 0.000 2.326 193 V HA 0.303 4.422 4.120 -0.001 0.000 0.281 193 V C 0.395 176.404 176.094 -0.141 0.000 1.015 193 V CA -0.238 62.028 62.300 -0.057 0.000 0.823 193 V CB 1.718 33.579 31.823 0.065 0.000 1.009 193 V HN 0.872 nan 8.190 nan 0.000 0.436 194 S N 8.272 123.716 115.700 -0.427 0.000 2.499 194 S HA 0.411 4.881 4.470 -0.001 0.000 0.275 194 S C -1.998 172.170 174.600 -0.720 0.000 1.257 194 S CA -1.135 56.628 58.200 -0.727 0.000 1.050 194 S CB 0.871 63.246 63.200 -1.374 0.000 0.937 194 S HN 0.599 nan 8.310 nan 0.000 0.490 195 P HA 0.210 nan 4.420 nan 0.000 0.272 195 P C 0.451 177.193 177.300 -0.930 0.000 1.230 195 P CA -0.208 62.517 63.100 -0.626 0.000 0.788 195 P CB 0.205 31.861 31.700 -0.074 0.000 0.949 196 G N 0.568 108.126 108.800 -2.071 0.000 2.634 196 G HA2 0.414 4.373 3.960 -0.001 0.000 0.255 196 G HA3 0.414 4.373 3.960 -0.001 0.000 0.255 196 G C -0.215 174.278 174.900 -0.679 0.000 1.205 196 G CA -0.308 43.954 45.100 -1.396 0.000 0.884 196 G HN 0.658 nan 8.290 nan 0.000 0.549 197 A N 0.307 122.973 122.820 -0.257 0.000 2.540 197 A HA 0.262 4.581 4.320 -0.001 0.000 0.239 197 A C 0.602 178.320 177.584 0.223 0.000 1.061 197 A CA -0.102 51.938 52.037 0.005 0.000 0.758 197 A CB 0.203 19.176 19.000 -0.045 0.000 0.991 197 A HN 0.605 nan 8.150 nan 0.000 0.502 198 D N 2.772 123.377 120.400 0.342 0.000 2.385 198 D HA 0.096 4.735 4.640 -0.001 0.000 0.260 198 D C 1.341 177.826 176.300 0.309 0.000 1.326 198 D CA 0.417 54.625 54.000 0.347 0.000 1.023 198 D CB 0.347 41.312 40.800 0.275 0.000 1.083 198 D HN 0.411 nan 8.370 nan 0.000 0.517 199 V N 1.278 121.345 119.914 0.256 0.000 3.380 199 V HA -0.001 4.119 4.120 -0.001 0.000 0.268 199 V C 1.703 177.866 176.094 0.116 0.000 1.168 199 V CA 0.906 63.316 62.300 0.183 0.000 1.156 199 V CB -0.298 31.619 31.823 0.157 0.000 0.785 199 V HN 0.405 nan 8.190 nan 0.000 0.487 200 E N 0.192 120.445 120.200 0.088 0.000 2.060 200 E HA -0.111 4.238 4.350 -0.001 0.000 0.189 200 E C 2.022 178.618 176.600 -0.006 0.000 0.974 200 E CA 1.215 57.636 56.400 0.035 0.000 0.808 200 E CB -0.036 29.677 29.700 0.021 0.000 0.768 200 E HN 0.573 nan 8.360 nan 0.000 0.453 201 L N 0.205 121.393 121.223 -0.059 0.000 2.027 201 L HA -0.098 4.241 4.340 -0.001 0.000 0.206 201 L C 0.234 176.941 176.870 -0.272 0.000 1.074 201 L CA 1.352 56.063 54.840 -0.215 0.000 0.745 201 L CB -0.180 41.655 42.059 -0.373 0.000 0.898 201 L HN 0.089 nan 8.230 nan 0.000 0.433 202 Y N 1.020 121.355 120.300 0.060 0.000 2.600 202 Y HA 0.436 4.985 4.550 -0.001 0.000 0.351 202 Y C 0.317 176.227 175.900 0.017 0.000 1.042 202 Y CA -0.385 57.737 58.100 0.037 0.000 1.333 202 Y CB -0.199 38.251 38.460 -0.017 0.000 1.172 202 Y HN 0.155 nan 8.280 nan 0.000 0.517 203 S N 2.197 117.977 115.700 0.133 0.000 2.579 203 S HA 0.462 4.931 4.470 -0.001 0.000 0.272 203 S C -2.498 172.148 174.600 0.076 0.000 1.141 203 S CA -1.562 56.688 58.200 0.083 0.000 0.843 203 S CB 2.599 65.830 63.200 0.052 0.000 1.122 203 S HN 0.183 nan 8.310 nan 0.000 0.468 204 P HA 0.173 nan 4.420 nan 0.000 0.225 204 P C 0.996 178.322 177.300 0.043 0.000 1.156 204 P CA 1.539 64.669 63.100 0.051 0.000 0.787 204 P CB -0.631 31.089 31.700 0.035 0.000 0.802 211 E N 0.998 121.211 120.200 0.022 0.000 2.047 211 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 211 E C 2.117 178.728 176.600 0.019 0.000 0.987 211 E CA 0.959 57.371 56.400 0.020 0.000 0.799 211 E CB -0.025 29.686 29.700 0.019 0.000 0.752 211 E HN 0.506 nan 8.360 nan 0.000 0.449 212 R N 0.287 120.799 120.500 0.019 0.000 2.096 212 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 212 R C 2.641 178.952 176.300 0.019 0.000 1.127 212 R CA 1.506 57.617 56.100 0.018 0.000 0.968 212 R CB -0.171 30.140 30.300 0.018 0.000 0.861 212 R HN 0.070 nan 8.270 nan 0.000 0.440 213 S N 0.440 116.153 115.700 0.022 0.000 2.368 213 S HA -0.080 4.389 4.470 -0.001 0.000 0.225 213 S C 1.778 176.387 174.600 0.016 0.000 1.030 213 S CA 1.060 59.274 58.200 0.023 0.000 0.999 213 S CB -0.094 63.126 63.200 0.034 0.000 0.844 213 S HN 0.309 nan 8.310 nan 0.000 0.459 214 R N 0.675 121.183 120.500 0.014 0.000 2.189 214 R HA 0.114 4.453 4.340 -0.001 0.000 0.223 214 R C 2.244 178.548 176.300 0.007 0.000 1.092 214 R CA 0.537 56.641 56.100 0.007 0.000 0.989 214 R CB -0.106 30.196 30.300 0.004 0.000 0.876 214 R HN 0.269 nan 8.270 nan 0.000 0.457 215 R N 0.987 121.494 120.500 0.011 0.000 2.075 215 R HA -0.041 4.298 4.340 -0.001 0.000 0.226 215 R C 1.941 178.248 176.300 0.011 0.000 1.114 215 R CA 1.001 57.108 56.100 0.012 0.000 0.972 215 R CB -0.323 29.985 30.300 0.013 0.000 0.869 215 R HN 0.377 nan 8.270 nan 0.000 0.437 216 E N 0.803 121.010 120.200 0.012 0.000 2.097 216 E HA -0.142 4.208 4.350 -0.001 0.000 0.196 216 E C 1.736 178.341 176.600 0.009 0.000 1.000 216 E CA 1.078 57.485 56.400 0.011 0.000 0.804 216 E CB -0.037 29.671 29.700 0.013 0.000 0.740 216 E HN 0.247 nan 8.360 nan 0.000 0.454 217 L N -0.858 120.369 121.223 0.007 0.000 2.607 217 L HA 0.217 4.556 4.340 -0.001 0.000 0.228 217 L C 1.204 178.075 176.870 0.001 0.000 1.123 217 L CA 0.187 55.029 54.840 0.003 0.000 0.890 217 L CB 0.243 42.300 42.059 -0.002 0.000 1.103 217 L HN 0.222 nan 8.230 nan 0.000 0.468 218 G N 1.657 110.459 108.800 0.003 0.000 2.221 218 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.265 218 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.265 218 G C 0.059 174.957 174.900 -0.004 0.000 1.041 218 G CA -0.049 45.053 45.100 0.003 0.000 0.807 218 G HN 0.335 nan 8.290 nan 0.000 0.502 219 I N 1.782 122.347 120.570 -0.009 0.000 2.297 219 I HA 0.362 4.531 4.170 -0.001 0.000 0.291 219 I C -2.035 174.067 176.117 -0.025 0.000 1.033 219 I CA -2.217 59.069 61.300 -0.023 0.000 1.253 219 I CB 1.793 39.777 38.000 -0.027 0.000 1.396 219 I HN -0.065 nan 8.210 nan 0.000 0.476 220 P HA 0.302 nan 4.420 nan 0.000 0.280 220 P C -0.217 177.037 177.300 -0.077 0.000 1.477 220 P CA -0.203 62.891 63.100 -0.010 0.000 1.057 220 P CB 1.883 33.599 31.700 0.026 0.000 1.181 221 L N 3.721 124.868 121.223 -0.126 0.000 3.488 221 L HA -0.055 4.284 4.340 -0.001 0.000 0.396 221 L C 1.042 177.906 176.870 -0.009 0.000 1.003 221 L CA 0.674 55.500 54.840 -0.024 0.000 1.799 221 L CB -0.541 41.544 42.059 0.043 0.000 2.581 221 L HN 0.421 nan 8.230 nan 0.000 0.537 222 H N -0.125 118.954 119.070 0.016 0.000 2.529 222 H HA 0.086 4.642 4.556 -0.001 0.000 0.277 222 H C 0.709 176.049 175.328 0.019 0.000 0.999 222 H CA 0.782 56.840 56.048 0.016 0.000 1.256 222 H CB -0.370 29.401 29.762 0.015 0.000 1.402 222 H HN 0.228 nan 8.280 nan 0.000 0.566 223 T N 1.376 115.541 114.554 -0.647 0.000 2.900 223 T HA 0.141 4.491 4.350 -0.001 0.000 0.307 223 T C -0.055 174.563 174.700 -0.136 0.000 1.065 223 T CA -0.386 61.464 62.100 -0.416 0.000 1.105 223 T CB 0.608 69.243 68.868 -0.390 0.000 0.979 223 T HN 0.350 nan 8.240 nan 0.000 0.544 224 K N 2.486 122.850 120.400 -0.060 0.000 2.258 224 K HA 0.499 4.818 4.320 -0.001 0.000 0.284 224 K C -0.584 176.005 176.600 -0.018 0.000 1.051 224 K CA -0.613 55.660 56.287 -0.024 0.000 0.923 224 K CB 1.439 33.935 32.500 -0.006 0.000 1.046 224 K HN 0.412 nan 8.250 nan 0.000 0.474 225 V N 3.138 123.044 119.914 -0.012 0.000 2.555 225 V HA 0.509 4.628 4.120 -0.001 0.000 0.302 225 V C -0.964 175.135 176.094 0.009 0.000 1.038 225 V CA -0.650 61.648 62.300 -0.004 0.000 0.887 225 V CB 1.791 33.606 31.823 -0.012 0.000 0.991 225 V HN 0.426 nan 8.190 nan 0.000 0.434 226 V N 6.466 126.389 119.914 0.014 0.000 2.398 226 V HA 0.853 4.972 4.120 -0.001 0.000 0.286 226 V C 0.576 176.688 176.094 0.031 0.000 1.026 226 V CA 0.156 62.474 62.300 0.030 0.000 0.868 226 V CB 1.240 33.085 31.823 0.037 0.000 0.982 226 V HN 1.274 nan 8.190 nan 0.000 0.443 227 A N 4.946 127.795 122.820 0.049 0.000 2.337 227 A HA 0.878 5.197 4.320 -0.001 0.000 0.329 227 A C -1.177 176.474 177.584 0.111 0.000 1.146 227 A CA -0.479 51.588 52.037 0.050 0.000 0.800 227 A CB 1.136 20.146 19.000 0.016 0.000 1.220 227 A HN 0.816 nan 8.150 nan 0.000 0.472 228 F N 2.461 122.373 119.950 -0.063 0.000 2.507 228 F HA 0.668 5.194 4.527 -0.001 0.000 0.325 228 F C -1.079 174.683 175.800 -0.063 0.000 1.116 228 F CA -0.593 57.374 58.000 -0.056 0.000 0.930 228 F CB 1.842 40.787 39.000 -0.092 0.000 1.146 228 F HN 0.372 nan 8.300 nan 0.000 0.447 229 V N 5.216 124.839 119.914 -0.485 0.000 2.531 229 V HA 0.957 5.076 4.120 -0.001 0.000 0.301 229 V C -0.118 175.633 176.094 -0.572 0.000 1.034 229 V CA -0.064 62.039 62.300 -0.329 0.000 0.865 229 V CB 1.089 32.772 31.823 -0.233 0.000 0.995 229 V HN 1.204 nan 8.190 nan 0.000 0.424 230 G N 4.089 112.756 108.800 -0.222 0.000 2.352 230 G HA2 0.185 4.144 3.960 -0.001 0.000 0.302 230 G HA3 0.185 4.144 3.960 -0.001 0.000 0.302 230 G C -1.267 173.729 174.900 0.161 0.000 1.370 230 G CA -1.257 43.781 45.100 -0.103 0.000 0.918 230 G HN 0.633 nan 8.290 nan 0.000 0.610 231 R N -0.087 120.502 120.500 0.148 0.000 2.538 231 R HA 0.177 4.517 4.340 -0.001 0.000 0.282 231 R C 0.192 176.629 176.300 0.228 0.000 1.009 231 R CA -0.045 56.158 56.100 0.172 0.000 1.063 231 R CB 0.456 30.840 30.300 0.141 0.000 0.945 231 R HN 0.340 nan 8.270 nan 0.000 0.414 232 L N 4.755 126.086 121.223 0.180 0.000 2.384 232 L HA 0.050 4.389 4.340 -0.001 0.000 0.258 232 L C -0.018 176.975 176.870 0.205 0.000 1.266 232 L CA -0.128 54.758 54.840 0.076 0.000 1.162 232 L CB -0.641 41.464 42.059 0.077 0.000 1.375 232 L HN 0.646 nan 8.230 nan 0.000 0.420 233 Q N 0.859 120.771 119.800 0.186 0.000 2.421 233 Q HA 0.485 4.824 4.340 -0.001 0.000 0.280 233 Q C -2.402 173.726 176.000 0.214 0.000 1.085 233 Q CA -1.832 54.117 55.803 0.244 0.000 0.807 233 Q CB 1.535 30.404 28.738 0.218 0.000 1.405 233 Q HN -0.151 nan 8.270 nan 0.000 0.419 234 P HA -0.139 nan 4.420 nan 0.000 0.218 234 P C 0.344 177.579 177.300 -0.107 0.000 1.148 234 P CA 1.248 64.334 63.100 -0.024 0.000 0.822 234 P CB -0.006 31.554 31.700 -0.233 0.000 0.784 235 F N 0.047 120.030 119.950 0.055 0.000 2.771 235 F HA 0.003 4.529 4.527 -0.001 0.000 0.299 235 F C 1.998 177.969 175.800 0.286 0.000 1.177 235 F CA 0.739 58.829 58.000 0.149 0.000 1.450 235 F CB -0.370 38.672 39.000 0.071 0.000 1.114 235 F HN -0.177 nan 8.300 nan 0.000 0.587 236 K N -0.096 120.525 120.400 0.368 0.000 2.367 236 K HA 0.239 4.558 4.320 -0.001 0.000 0.194 236 K C 1.446 178.242 176.600 0.327 0.000 1.027 236 K CA 0.679 57.168 56.287 0.336 0.000 1.075 236 K CB -0.260 32.452 32.500 0.353 0.000 0.845 236 K HN 0.188 nan 8.250 nan 0.000 0.529 237 G N 3.231 112.188 108.800 0.262 0.000 2.273 237 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.280 237 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.280 237 G C -1.242 173.576 174.900 -0.136 0.000 1.047 237 G CA 0.405 45.575 45.100 0.117 0.000 0.869 237 G HN 0.205 nan 8.290 nan 0.000 0.502 238 P HA -0.168 nan 4.420 nan 0.000 0.221 238 P C 2.021 179.038 177.300 -0.471 0.000 1.150 238 P CA 1.572 64.127 63.100 -0.908 0.000 0.800 238 P CB 0.069 30.941 31.700 -1.380 0.000 0.787 239 Q N 0.552 120.234 119.800 -0.196 0.000 2.135 239 Q HA -0.090 4.250 4.340 -0.001 0.000 0.204 239 Q C 1.968 177.926 176.000 -0.069 0.000 0.981 239 Q CA 1.586 57.391 55.803 0.002 0.000 0.856 239 Q CB -1.960 26.855 28.738 0.128 0.000 0.902 239 Q HN 0.114 nan 8.270 nan 0.000 0.425 240 V N 1.679 121.515 119.914 -0.130 0.000 2.255 240 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 240 V C 2.583 178.505 176.094 -0.288 0.000 1.051 240 V CA 1.777 63.937 62.300 -0.233 0.000 1.018 240 V CB -0.918 30.662 31.823 -0.404 0.000 0.641 240 V HN 0.284 nan 8.190 nan 0.000 0.445 241 L N 0.017 121.047 121.223 -0.323 0.000 2.012 241 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 241 L C 2.208 179.012 176.870 -0.110 0.000 1.073 241 L CA 1.973 56.685 54.840 -0.212 0.000 0.748 241 L CB -0.552 41.391 42.059 -0.194 0.000 0.891 241 L HN 0.237 nan 8.230 nan 0.000 0.431 242 I N -0.696 119.810 120.570 -0.107 0.000 2.208 242 I HA -0.347 3.822 4.170 -0.001 0.000 0.245 242 I C 2.387 178.507 176.117 0.005 0.000 1.097 242 I CA 1.621 62.906 61.300 -0.025 0.000 1.363 242 I CB -0.390 37.626 38.000 0.026 0.000 1.051 242 I HN 0.263 nan 8.210 nan 0.000 0.413 243 K N 0.803 121.193 120.400 -0.018 0.000 2.103 243 K HA -0.041 4.278 4.320 -0.001 0.000 0.204 243 K C 2.274 178.852 176.600 -0.036 0.000 1.052 243 K CA 1.235 57.510 56.287 -0.019 0.000 0.945 243 K CB -0.236 32.244 32.500 -0.032 0.000 0.722 243 K HN 0.287 nan 8.250 nan 0.000 0.443 244 A N 1.036 123.834 122.820 -0.036 0.000 1.902 244 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 244 A C 2.347 179.933 177.584 0.003 0.000 1.181 244 A CA 1.439 53.476 52.037 0.000 0.000 0.623 244 A CB -0.667 18.383 19.000 0.084 0.000 0.818 244 A HN 0.068 nan 8.150 nan 0.000 0.443 245 V N -0.205 119.718 119.914 0.016 0.000 2.427 245 V HA -0.210 3.910 4.120 -0.001 0.000 0.248 245 V C 3.009 179.184 176.094 0.135 0.000 1.051 245 V CA 1.748 64.072 62.300 0.041 0.000 1.048 245 V CB -1.196 30.684 31.823 0.095 0.000 0.666 245 V HN 0.617 nan 8.190 nan 0.000 0.456 246 A N 0.236 123.133 122.820 0.128 0.000 1.877 246 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 246 A C 2.462 180.119 177.584 0.122 0.000 1.186 246 A CA 2.079 54.209 52.037 0.155 0.000 0.620 246 A CB -0.840 18.216 19.000 0.093 0.000 0.822 246 A HN 0.555 nan 8.150 nan 0.000 0.443 247 A N -0.257 122.593 122.820 0.050 0.000 1.908 247 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 247 A C 2.194 179.797 177.584 0.031 0.000 1.181 247 A CA 1.581 53.644 52.037 0.044 0.000 0.627 247 A CB -0.682 18.307 19.000 -0.018 0.000 0.818 247 A HN 0.482 nan 8.150 nan 0.000 0.445 248 L N -2.039 119.157 121.223 -0.044 0.000 2.012 248 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 248 L C 2.497 179.259 176.870 -0.181 0.000 1.073 248 L CA 1.694 56.433 54.840 -0.169 0.000 0.748 248 L CB -0.521 41.332 42.059 -0.344 0.000 0.891 248 L HN 0.464 nan 8.230 nan 0.000 0.431 249 F N -0.387 119.578 119.950 0.025 0.000 2.407 249 F HA -0.173 4.354 4.527 -0.001 0.000 0.299 249 F C 2.267 178.082 175.800 0.026 0.000 1.097 249 F CA 0.527 58.540 58.000 0.022 0.000 1.422 249 F CB -0.209 38.801 39.000 0.016 0.000 1.067 249 F HN 0.133 nan 8.300 nan 0.000 0.539 250 D N 0.333 120.838 120.400 0.174 0.000 2.117 250 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 250 D C 2.227 178.580 176.300 0.088 0.000 0.987 250 D CA 1.140 55.211 54.000 0.118 0.000 0.829 250 D CB -0.281 40.580 40.800 0.103 0.000 0.961 250 D HN 0.291 nan 8.370 nan 0.000 0.460 251 R N -0.135 120.403 120.500 0.063 0.000 2.092 251 R HA -0.044 4.295 4.340 -0.001 0.000 0.231 251 R C 0.266 176.589 176.300 0.040 0.000 1.119 251 R CA 0.898 57.021 56.100 0.038 0.000 0.970 251 R CB 0.198 30.505 30.300 0.013 0.000 0.864 251 R HN -0.013 nan 8.270 nan 0.000 0.440 252 D N -1.395 119.038 120.400 0.055 0.000 2.381 252 D HA 0.167 4.807 4.640 -0.001 0.000 0.245 252 D C -2.220 174.180 176.300 0.166 0.000 1.297 252 D CA -2.104 51.939 54.000 0.072 0.000 0.931 252 D CB 1.397 42.214 40.800 0.028 0.000 1.334 252 D HN -0.241 nan 8.370 nan 0.000 0.535 253 P HA -0.082 nan 4.420 nan 0.000 0.218 253 P C 0.285 177.704 177.300 0.197 0.000 1.146 253 P CA 0.986 64.197 63.100 0.186 0.000 0.820 253 P CB 0.369 32.128 31.700 0.099 0.000 0.778 254 D N -1.562 118.933 120.400 0.159 0.000 2.358 254 D HA 0.040 4.680 4.640 -0.001 0.000 0.224 254 D C 0.745 177.146 176.300 0.168 0.000 1.123 254 D CA -0.051 54.030 54.000 0.135 0.000 0.833 254 D CB -0.493 40.356 40.800 0.082 0.000 0.946 254 D HN 0.159 nan 8.370 nan 0.000 0.505 255 R N 1.454 122.098 120.500 0.239 0.000 2.679 255 R HA -0.052 4.288 4.340 -0.001 0.000 0.268 255 R C 1.502 177.925 176.300 0.204 0.000 1.044 255 R CA -0.114 56.079 56.100 0.154 0.000 1.105 255 R CB 0.496 30.786 30.300 -0.015 0.000 0.989 255 R HN -0.079 nan 8.270 nan 0.000 0.447 256 N N 2.666 121.433 118.700 0.111 0.000 2.310 256 N HA -0.250 4.489 4.740 -0.001 0.000 0.193 256 N C 0.120 175.695 175.510 0.108 0.000 1.001 256 N CA 1.441 54.555 53.050 0.106 0.000 0.890 256 N CB -0.343 38.181 38.487 0.061 0.000 0.972 256 N HN 0.407 nan 8.380 nan 0.000 0.445 257 L N -0.121 121.199 121.223 0.161 0.000 2.325 257 L HA 0.539 4.878 4.340 -0.001 0.000 0.278 257 L C -0.587 176.423 176.870 0.233 0.000 1.023 257 L CA -0.621 54.304 54.840 0.142 0.000 0.811 257 L CB 1.368 43.432 42.059 0.009 0.000 1.249 257 L HN 0.017 nan 8.230 nan 0.000 0.431 258 R N 3.506 124.069 120.500 0.105 0.000 2.807 258 R HA 0.744 5.083 4.340 -0.001 0.000 0.276 258 R C -1.574 174.749 176.300 0.038 0.000 0.979 258 R CA -0.848 55.297 56.100 0.074 0.000 0.928 258 R CB 2.128 32.433 30.300 0.010 0.000 1.191 258 R HN 0.497 nan 8.270 nan 0.000 0.471 259 V N 3.695 123.615 119.914 0.010 0.000 2.604 259 V HA 0.546 4.665 4.120 -0.001 0.000 0.305 259 V C 0.078 176.114 176.094 -0.097 0.000 1.043 259 V CA -0.867 61.413 62.300 -0.032 0.000 0.888 259 V CB 2.127 33.931 31.823 -0.032 0.000 0.995 259 V HN 0.647 nan 8.190 nan 0.000 0.429 260 I N 2.825 123.344 120.570 -0.086 0.000 2.406 260 I HA 0.685 4.855 4.170 -0.001 0.000 0.290 260 I C -0.970 175.084 176.117 -0.104 0.000 0.999 260 I CA -0.540 60.694 61.300 -0.110 0.000 1.124 260 I CB 1.728 39.691 38.000 -0.063 0.000 1.289 260 I HN 0.403 nan 8.210 nan 0.000 0.441 261 I N 6.389 126.845 120.570 -0.191 0.000 2.382 261 I HA 0.364 4.533 4.170 -0.001 0.000 0.286 261 I C -0.867 175.276 176.117 0.043 0.000 1.002 261 I CA -0.551 60.692 61.300 -0.096 0.000 1.135 261 I CB 1.877 39.662 38.000 -0.358 0.000 1.288 261 I HN 0.702 nan 8.210 nan 0.000 0.448 262 C N 5.976 125.357 119.300 0.135 0.000 2.478 262 C HA 0.933 5.393 4.460 -0.001 0.000 0.334 262 C C 0.055 175.135 174.990 0.150 0.000 1.106 262 C CA 0.090 59.172 59.018 0.106 0.000 1.363 262 C CB -0.344 27.401 27.740 0.009 0.000 1.941 262 C HN 1.052 nan 8.230 nan 0.000 0.436 263 G N 2.827 111.735 108.800 0.181 0.000 2.321 263 G HA2 0.654 4.613 3.960 -0.001 0.000 0.298 263 G HA3 0.654 4.613 3.960 -0.001 0.000 0.298 263 G C -0.353 174.638 174.900 0.151 0.000 1.385 263 G CA 0.208 45.412 45.100 0.175 0.000 0.856 263 G HN 2.343 nan 8.290 nan 0.000 0.584 264 G N 0.318 109.202 108.800 0.139 0.000 3.355 264 G HA2 0.405 4.364 3.960 -0.001 0.000 0.686 264 G HA3 0.405 4.364 3.960 -0.001 0.000 0.686 264 G C -2.286 172.689 174.900 0.125 0.000 1.097 264 G CA -0.014 45.156 45.100 0.115 0.000 0.881 264 G HN 0.878 nan 8.290 nan 0.000 0.550 265 P HA 0.493 nan 4.420 nan 0.000 0.274 265 P C 0.506 177.868 177.300 0.105 0.000 1.246 265 P CA -0.190 62.976 63.100 0.109 0.000 0.795 265 P CB 1.469 33.211 31.700 0.070 0.000 1.006 274 T N -0.020 114.337 114.554 -0.329 0.000 2.620 274 T HA -0.254 4.095 4.350 -0.001 0.000 0.267 274 T C 1.137 175.581 174.700 -0.427 0.000 1.044 274 T CA 1.845 63.631 62.100 -0.522 0.000 1.161 274 T CB -0.337 67.944 68.868 -0.978 0.000 0.862 274 T HN 0.444 nan 8.240 nan 0.000 0.438 275 Y N 0.361 120.577 120.300 -0.139 0.000 2.365 275 Y HA 0.196 4.745 4.550 -0.001 0.000 0.293 275 Y C 2.627 178.429 175.900 -0.163 0.000 1.119 275 Y CA 0.283 58.313 58.100 -0.116 0.000 1.203 275 Y CB -0.345 38.092 38.460 -0.038 0.000 1.026 275 Y HN 0.013 nan 8.280 nan 0.000 0.549 276 R N -0.439 119.811 120.500 -0.417 0.000 2.066 276 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 276 R C 1.851 178.087 176.300 -0.107 0.000 1.131 276 R CA 1.770 57.687 56.100 -0.305 0.000 0.955 276 R CB -0.292 29.734 30.300 -0.457 0.000 0.851 276 R HN 0.377 nan 8.270 nan 0.000 0.432 277 H N -0.457 118.537 119.070 -0.127 0.000 2.387 277 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 277 H C 1.913 177.215 175.328 -0.045 0.000 1.099 277 H CA 2.022 58.022 56.048 -0.081 0.000 1.315 277 H CB -0.166 29.531 29.762 -0.109 0.000 1.380 277 H HN 0.209 nan 8.280 nan 0.000 0.513 278 M N 0.225 119.871 119.600 0.076 0.000 2.086 278 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 278 M C 2.386 178.740 176.300 0.090 0.000 1.067 278 M CA 1.850 57.190 55.300 0.066 0.000 1.116 278 M CB -0.076 32.568 32.600 0.072 0.000 1.348 278 M HN 0.326 nan 8.290 nan 0.000 0.407 279 A N 0.154 123.057 122.820 0.137 0.000 1.972 279 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 279 A C 1.831 179.457 177.584 0.071 0.000 1.169 279 A CA 1.999 54.118 52.037 0.136 0.000 0.635 279 A CB -0.804 18.339 19.000 0.238 0.000 0.810 279 A HN 0.732 nan 8.150 nan 0.000 0.446 280 E N -0.730 119.493 120.200 0.038 0.000 2.072 280 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 280 E C 2.048 178.655 176.600 0.010 0.000 0.985 280 E CA 1.010 57.410 56.400 -0.001 0.000 0.801 280 E CB -0.174 29.492 29.700 -0.056 0.000 0.750 280 E HN 0.770 nan 8.360 nan 0.000 0.452 281 E N 0.778 120.992 120.200 0.024 0.000 2.118 281 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 281 E C 1.757 178.373 176.600 0.026 0.000 0.992 281 E CA 0.800 57.215 56.400 0.025 0.000 0.804 281 E CB 0.076 29.793 29.700 0.029 0.000 0.741 281 E HN 0.223 nan 8.360 nan 0.000 0.458 282 L N -0.635 120.610 121.223 0.035 0.000 2.591 282 L HA 0.187 4.527 4.340 -0.001 0.000 0.228 282 L C 1.221 178.112 176.870 0.035 0.000 1.133 282 L CA 0.317 55.181 54.840 0.040 0.000 0.880 282 L CB 0.251 42.340 42.059 0.052 0.000 1.033 282 L HN 0.293 nan 8.230 nan 0.000 0.450 283 G N 0.948 109.760 108.800 0.019 0.000 2.198 283 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.257 283 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.257 283 G C 0.547 175.432 174.900 -0.026 0.000 1.042 283 G CA 0.415 45.513 45.100 -0.002 0.000 0.791 283 G HN 0.360 nan 8.290 nan 0.000 0.502 284 V N -2.392 117.517 119.914 -0.008 0.000 3.253 284 V HA 0.411 4.530 4.120 -0.001 0.000 0.320 284 V C 1.847 177.926 176.094 -0.025 0.000 1.442 284 V CA 0.960 63.238 62.300 -0.037 0.000 1.097 284 V CB 0.740 32.592 31.823 0.048 0.000 1.008 284 V HN 0.437 nan 8.190 nan 0.000 0.463 285 E N 1.796 121.995 120.200 -0.001 0.000 2.204 285 E HA -0.269 4.081 4.350 -0.001 0.000 0.195 285 E C 1.515 178.116 176.600 0.002 0.000 0.990 285 E CA 1.557 57.978 56.400 0.034 0.000 0.821 285 E CB -0.125 29.593 29.700 0.029 0.000 0.750 285 E HN 0.538 nan 8.360 nan 0.000 0.477 286 K N 0.259 120.631 120.400 -0.047 0.000 2.228 286 K HA 0.075 4.394 4.320 -0.001 0.000 0.202 286 K C 2.055 178.606 176.600 -0.082 0.000 1.051 286 K CA 0.663 56.913 56.287 -0.062 0.000 0.960 286 K CB 0.198 32.648 32.500 -0.083 0.000 0.743 286 K HN 0.025 nan 8.250 nan 0.000 0.458 287 R N -0.173 120.258 120.500 -0.116 0.000 2.300 287 R HA 0.248 4.587 4.340 -0.001 0.000 0.199 287 R C 0.145 176.425 176.300 -0.033 0.000 0.920 287 R CA 0.227 56.267 56.100 -0.100 0.000 1.046 287 R CB 0.350 30.509 30.300 -0.236 0.000 0.984 287 R HN 0.152 nan 8.270 nan 0.000 0.493 288 I N 1.225 121.758 120.570 -0.061 0.000 2.404 288 I HA 0.340 4.510 4.170 -0.001 0.000 0.293 288 I C -0.047 175.952 176.117 -0.196 0.000 0.992 288 I CA -0.800 60.412 61.300 -0.148 0.000 1.149 288 I CB 2.079 39.971 38.000 -0.180 0.000 1.315 288 I HN -0.246 nan 8.210 nan 0.000 0.446 289 R N 4.832 125.170 120.500 -0.270 0.000 2.562 289 R HA 0.571 4.910 4.340 -0.001 0.000 0.298 289 R C -1.620 174.459 176.300 -0.368 0.000 0.961 289 R CA -0.592 55.390 56.100 -0.197 0.000 0.881 289 R CB 1.595 31.849 30.300 -0.077 0.000 1.159 289 R HN 0.339 nan 8.270 nan 0.000 0.450 290 F N 4.920 124.876 119.950 0.010 0.000 2.385 290 F HA 0.358 4.884 4.527 -0.001 0.000 0.360 290 F C -0.129 175.684 175.800 0.022 0.000 1.122 290 F CA -0.565 57.447 58.000 0.019 0.000 1.090 290 F CB 1.000 40.017 39.000 0.028 0.000 1.150 290 F HN 0.117 nan 8.300 nan 0.000 0.472 291 L N 3.383 124.694 121.223 0.146 0.000 2.309 291 L HA 0.430 4.769 4.340 -0.001 0.000 0.282 291 L C -0.400 176.537 176.870 0.111 0.000 1.036 291 L CA -1.191 53.707 54.840 0.097 0.000 0.806 291 L CB 0.945 43.029 42.059 0.041 0.000 1.220 291 L HN 0.409 nan 8.230 nan 0.000 0.429 292 D N 3.772 124.225 120.400 0.088 0.000 2.443 292 D HA 0.115 4.754 4.640 -0.001 0.000 0.239 292 D C -2.021 174.319 176.300 0.067 0.000 1.136 292 D CA -0.760 53.287 54.000 0.078 0.000 0.879 292 D CB 0.285 41.121 40.800 0.061 0.000 1.195 292 D HN 0.283 nan 8.370 nan 0.000 0.443 293 P HA 0.054 nan 4.420 nan 0.000 0.268 293 P C -0.102 177.228 177.300 0.051 0.000 1.208 293 P CA -0.067 63.070 63.100 0.062 0.000 0.777 293 P CB 0.703 32.444 31.700 0.069 0.000 0.875 294 R N 0.409 120.937 120.500 0.047 0.000 2.764 294 R HA 0.656 4.995 4.340 -0.001 0.000 0.270 294 R C -3.033 173.301 176.300 0.058 0.000 1.014 294 R CA -2.217 53.910 56.100 0.045 0.000 0.904 294 R CB -0.759 29.562 30.300 0.035 0.000 1.236 294 R HN 0.165 nan 8.270 nan 0.000 0.466 295 P HA 0.198 nan 4.420 nan 0.000 0.271 295 P C -2.047 175.305 177.300 0.088 0.000 1.233 295 P CA -1.117 62.024 63.100 0.068 0.000 0.789 295 P CB 0.085 31.816 31.700 0.052 0.000 0.951 296 P HA -0.174 nan 4.420 nan 0.000 0.216 296 P C 1.326 178.652 177.300 0.043 0.000 1.150 296 P CA 1.609 64.807 63.100 0.163 0.000 0.843 296 P CB -0.156 31.628 31.700 0.140 0.000 0.787 297 S N -0.385 115.316 115.700 0.002 0.000 2.365 297 S HA -0.191 4.278 4.470 -0.001 0.000 0.225 297 S C 1.720 176.323 174.600 0.005 0.000 1.039 297 S CA 1.370 59.556 58.200 -0.024 0.000 1.033 297 S CB -0.793 62.404 63.200 -0.006 0.000 0.887 297 S HN 0.260 nan 8.310 nan 0.000 0.447 298 E N 0.650 120.868 120.200 0.030 0.000 2.230 298 E HA 0.104 4.453 4.350 -0.001 0.000 0.192 298 E C 1.947 178.571 176.600 0.041 0.000 0.987 298 E CA 0.201 56.620 56.400 0.031 0.000 0.841 298 E CB -0.423 29.294 29.700 0.028 0.000 0.783 298 E HN 0.333 nan 8.360 nan 0.000 0.481 299 L N 0.708 121.977 121.223 0.076 0.000 2.275 299 L HA -0.106 4.233 4.340 -0.001 0.000 0.215 299 L C 2.048 179.013 176.870 0.158 0.000 1.119 299 L CA 0.760 55.641 54.840 0.069 0.000 0.790 299 L CB -0.153 41.996 42.059 0.149 0.000 0.919 299 L HN -0.113 nan 8.230 nan 0.000 0.443 300 V N -0.176 119.888 119.914 0.251 0.000 2.282 300 V HA -0.363 3.756 4.120 -0.001 0.000 0.249 300 V C 2.766 178.979 176.094 0.197 0.000 1.057 300 V CA 1.758 64.241 62.300 0.304 0.000 1.032 300 V CB -1.545 30.338 31.823 0.100 0.000 0.645 300 V HN 0.590 nan 8.190 nan 0.000 0.447 301 A N -0.088 122.787 122.820 0.092 0.000 1.908 301 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 301 A C 2.508 180.112 177.584 0.034 0.000 1.181 301 A CA 2.251 54.322 52.037 0.056 0.000 0.627 301 A CB -0.840 18.178 19.000 0.030 0.000 0.818 301 A HN 0.499 nan 8.150 nan 0.000 0.445 302 V N -1.331 118.567 119.914 -0.026 0.000 2.295 302 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 302 V C 2.222 178.282 176.094 -0.057 0.000 1.049 302 V CA 2.317 64.562 62.300 -0.091 0.000 1.024 302 V CB -0.893 30.826 31.823 -0.174 0.000 0.648 302 V HN 0.587 nan 8.190 nan 0.000 0.447 303 Y N 1.184 121.517 120.300 0.056 0.000 2.128 303 Y HA -0.105 4.444 4.550 -0.001 0.000 0.284 303 Y C 2.869 178.793 175.900 0.039 0.000 1.154 303 Y CA 2.229 60.352 58.100 0.039 0.000 1.149 303 Y CB -0.737 37.757 38.460 0.056 0.000 0.976 303 Y HN 0.208 nan 8.280 nan 0.000 0.505 304 R N -0.390 120.236 120.500 0.210 0.000 2.081 304 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 304 R C 2.433 178.780 176.300 0.078 0.000 1.131 304 R CA 1.150 57.325 56.100 0.126 0.000 0.960 304 R CB -0.618 29.745 30.300 0.105 0.000 0.856 304 R HN 0.325 nan 8.270 nan 0.000 0.436 305 A N 1.260 124.115 122.820 0.059 0.000 2.015 305 A HA 0.105 4.424 4.320 -0.001 0.000 0.219 305 A C 1.156 178.757 177.584 0.028 0.000 1.163 305 A CA 0.918 52.974 52.037 0.031 0.000 0.646 305 A CB -0.177 18.832 19.000 0.014 0.000 0.806 305 A HN 0.347 nan 8.150 nan 0.000 0.448 306 A N -0.166 122.682 122.820 0.046 0.000 2.371 306 A HA 0.416 4.735 4.320 -0.001 0.000 0.257 306 A C 0.469 178.077 177.584 0.040 0.000 1.089 306 A CA -0.047 52.016 52.037 0.043 0.000 0.794 306 A CB 0.303 19.343 19.000 0.065 0.000 1.029 306 A HN 0.320 nan 8.150 nan 0.000 0.488 307 D N 0.455 120.870 120.400 0.025 0.000 2.277 307 D HA 0.171 4.811 4.640 -0.001 0.000 0.209 307 D C 0.098 176.409 176.300 0.018 0.000 0.970 307 D CA 1.332 55.342 54.000 0.017 0.000 0.874 307 D CB 0.265 41.069 40.800 0.007 0.000 0.982 307 D HN 0.543 nan 8.370 nan 0.000 0.504 308 I N 0.619 121.205 120.570 0.027 0.000 2.722 308 I HA 0.196 4.365 4.170 -0.001 0.000 0.295 308 I C -0.840 175.311 176.117 0.056 0.000 1.161 308 I CA -0.893 60.425 61.300 0.031 0.000 1.032 308 I CB 3.293 41.309 38.000 0.026 0.000 1.244 308 I HN -0.414 nan 8.210 nan 0.000 0.421 309 V N 4.239 124.190 119.914 0.061 0.000 2.398 309 V HA 0.673 4.792 4.120 -0.001 0.000 0.286 309 V C 0.220 176.368 176.094 0.090 0.000 1.026 309 V CA -0.482 61.865 62.300 0.080 0.000 0.868 309 V CB 1.558 33.440 31.823 0.098 0.000 0.982 309 V HN 0.819 nan 8.190 nan 0.000 0.443 310 A N 4.718 127.614 122.820 0.127 0.000 2.276 310 A HA 0.748 5.067 4.320 -0.001 0.000 0.316 310 A C -0.493 177.174 177.584 0.139 0.000 1.229 310 A CA -0.416 51.748 52.037 0.212 0.000 0.851 310 A CB 1.168 20.320 19.000 0.254 0.000 1.165 310 A HN 0.720 nan 8.150 nan 0.000 0.513 311 V N 5.033 125.049 119.914 0.170 0.000 2.260 311 V HA 0.255 4.375 4.120 -0.001 0.000 0.263 311 V C -2.314 173.851 176.094 0.118 0.000 1.036 311 V CA -0.908 61.430 62.300 0.065 0.000 0.874 311 V CB 1.051 32.887 31.823 0.021 0.000 1.116 311 V HN 0.775 nan 8.190 nan 0.000 0.454 312 P HA 0.220 nan 4.420 nan 0.000 0.220 312 P C 0.328 177.594 177.300 -0.057 0.000 1.793 312 P CA 0.043 62.916 63.100 -0.378 0.000 0.917 312 P CB 0.037 31.105 31.700 -1.054 0.000 1.755 313 S N -0.023 115.738 115.700 0.103 0.000 2.572 313 S HA 0.199 4.668 4.470 -0.001 0.000 0.279 313 S C 0.770 175.497 174.600 0.212 0.000 1.341 313 S CA -0.090 58.218 58.200 0.180 0.000 1.043 313 S CB 0.189 63.495 63.200 0.176 0.000 0.887 313 S HN 0.155 nan 8.310 nan 0.000 0.516 314 F N 1.349 121.409 119.950 0.184 0.000 2.317 314 F HA 0.161 4.687 4.527 -0.001 0.000 0.293 314 F C 0.970 176.901 175.800 0.219 0.000 1.085 314 F CA 0.215 58.282 58.000 0.113 0.000 1.390 314 F CB 0.134 39.111 39.000 -0.038 0.000 1.077 314 F HN 0.464 nan 8.300 nan 0.000 0.517 315 N N -0.299 118.651 118.700 0.416 0.000 2.284 315 N HA 0.436 5.176 4.740 -0.001 0.000 0.300 315 N C -1.240 174.386 175.510 0.194 0.000 1.047 315 N CA -0.516 52.687 53.050 0.255 0.000 0.821 315 N CB 1.914 40.508 38.487 0.179 0.000 1.337 315 N HN -0.142 nan 8.380 nan 0.000 0.482 316 E N 0.624 120.910 120.200 0.144 0.000 2.712 316 E HA 0.200 4.549 4.350 -0.001 0.000 0.372 316 E C -0.627 176.037 176.600 0.106 0.000 1.058 316 E CA -0.216 56.256 56.400 0.119 0.000 0.747 316 E CB 0.042 29.806 29.700 0.106 0.000 1.596 316 E HN 0.486 nan 8.360 nan 0.000 0.380 317 S N 2.272 118.041 115.700 0.114 0.000 2.392 317 S HA -0.141 4.329 4.470 -0.001 0.000 0.232 317 S C 1.126 175.834 174.600 0.180 0.000 1.041 317 S CA 1.620 59.896 58.200 0.128 0.000 1.026 317 S CB -0.133 63.139 63.200 0.119 0.000 0.845 317 S HN 0.592 nan 8.310 nan 0.000 0.465 318 F N -0.365 119.580 119.950 -0.008 0.000 2.496 318 F HA 0.432 4.958 4.527 -0.001 0.000 0.274 318 F C 1.307 177.086 175.800 -0.037 0.000 0.924 318 F CA 0.820 58.801 58.000 -0.031 0.000 1.147 318 F CB 0.267 39.237 39.000 -0.051 0.000 0.969 318 F HN 0.245 nan 8.300 nan 0.000 0.749 319 G N 2.110 110.898 108.800 -0.020 0.000 2.204 319 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.244 319 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.244 319 G C 0.673 175.484 174.900 -0.147 0.000 1.062 319 G CA 0.432 45.464 45.100 -0.114 0.000 0.798 319 G HN 0.517 nan 8.290 nan 0.000 0.496 320 L N 0.035 121.280 121.223 0.038 0.000 2.027 320 L HA 0.121 4.460 4.340 -0.001 0.000 0.206 320 L C 2.787 179.607 176.870 -0.082 0.000 1.074 320 L CA 2.583 57.455 54.840 0.052 0.000 0.745 320 L CB -0.537 41.656 42.059 0.223 0.000 0.898 320 L HN 0.293 nan 8.230 nan 0.000 0.433 321 V N 0.278 120.151 119.914 -0.067 0.000 2.287 321 V HA -0.346 3.774 4.120 -0.001 0.000 0.248 321 V C 2.823 178.807 176.094 -0.183 0.000 1.053 321 V CA 1.738 63.978 62.300 -0.101 0.000 1.027 321 V CB -1.431 30.352 31.823 -0.065 0.000 0.646 321 V HN 0.624 nan 8.190 nan 0.000 0.447 322 A N -0.772 121.963 122.820 -0.141 0.000 1.883 322 A HA -0.317 4.002 4.320 -0.001 0.000 0.217 322 A C 2.167 179.635 177.584 -0.193 0.000 1.186 322 A CA 2.640 54.591 52.037 -0.143 0.000 0.624 322 A CB -0.586 18.356 19.000 -0.098 0.000 0.822 322 A HN 0.461 nan 8.150 nan 0.000 0.444 323 M N -0.171 119.311 119.600 -0.198 0.000 2.159 323 M HA -0.101 4.378 4.480 -0.001 0.000 0.263 323 M C 1.801 177.934 176.300 -0.278 0.000 1.063 323 M CA 1.777 56.960 55.300 -0.195 0.000 1.110 323 M CB -0.510 31.975 32.600 -0.192 0.000 1.374 323 M HN 0.563 nan 8.290 nan 0.000 0.411 324 E N -0.745 119.190 120.200 -0.440 0.000 2.077 324 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 324 E C 1.990 177.974 176.600 -1.026 0.000 0.989 324 E CA 1.195 57.108 56.400 -0.812 0.000 0.800 324 E CB -0.301 28.680 29.700 -1.197 0.000 0.746 324 E HN 0.603 nan 8.360 nan 0.000 0.452 325 A N 1.253 123.455 122.820 -1.029 0.000 1.877 325 A HA -0.274 4.046 4.320 -0.001 0.000 0.216 325 A C 2.072 179.458 177.584 -0.330 0.000 1.186 325 A CA 1.521 53.103 52.037 -0.759 0.000 0.620 325 A CB -0.481 18.313 19.000 -0.343 0.000 0.822 325 A HN 0.178 nan 8.150 nan 0.000 0.443 326 Q N -0.766 118.891 119.800 -0.237 0.000 2.050 326 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 326 Q C 2.454 178.404 176.000 -0.083 0.000 0.980 326 Q CA 1.358 57.089 55.803 -0.120 0.000 0.840 326 Q CB -0.412 28.288 28.738 -0.063 0.000 0.898 326 Q HN 0.682 nan 8.270 nan 0.000 0.424 327 A N 0.546 123.309 122.820 -0.095 0.000 1.948 327 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 327 A C 2.171 179.763 177.584 0.014 0.000 1.177 327 A CA 1.807 53.834 52.037 -0.017 0.000 0.636 327 A CB -0.483 18.532 19.000 0.025 0.000 0.815 327 A HN 0.259 nan 8.150 nan 0.000 0.449 328 S N -1.608 114.079 115.700 -0.023 0.000 2.555 328 S HA 0.302 4.771 4.470 -0.001 0.000 0.230 328 S C 1.365 175.984 174.600 0.031 0.000 0.978 328 S CA 0.935 59.162 58.200 0.045 0.000 0.934 328 S CB -0.196 63.041 63.200 0.063 0.000 0.766 328 S HN 1.730 nan 8.310 nan 0.000 0.533 329 G N 1.454 110.253 108.800 -0.003 0.000 2.149 329 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.235 329 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.235 329 G C -0.035 174.863 174.900 -0.004 0.000 1.018 329 G CA 0.148 45.247 45.100 -0.001 0.000 0.728 329 G HN 0.442 nan 8.290 nan 0.000 0.508 330 T N 2.725 117.268 114.554 -0.017 0.000 2.786 330 T HA 0.612 4.961 4.350 -0.001 0.000 0.283 330 T C -2.223 172.456 174.700 -0.034 0.000 0.992 330 T CA -1.005 61.092 62.100 -0.006 0.000 0.954 330 T CB 2.962 71.853 68.868 0.039 0.000 0.934 330 T HN 0.173 nan 8.240 nan 0.000 0.440 331 P HA 0.310 nan 4.420 nan 0.000 0.272 331 P C -0.909 176.367 177.300 -0.041 0.000 1.223 331 P CA -0.379 62.689 63.100 -0.054 0.000 0.784 331 P CB 0.819 32.485 31.700 -0.055 0.000 0.923 332 V N 3.914 123.793 119.914 -0.058 0.000 2.495 332 V HA 0.345 4.465 4.120 -0.001 0.000 0.298 332 V C 0.468 176.541 176.094 -0.035 0.000 1.031 332 V CA -0.681 61.599 62.300 -0.034 0.000 0.871 332 V CB 1.536 33.328 31.823 -0.051 0.000 0.988 332 V HN 0.361 nan 8.190 nan 0.000 0.432 333 I N 4.464 125.043 120.570 0.015 0.000 2.312 333 I HA 0.708 4.878 4.170 -0.001 0.000 0.290 333 I C 0.361 176.552 176.117 0.122 0.000 1.008 333 I CA -0.091 61.205 61.300 -0.007 0.000 1.226 333 I CB 1.320 39.310 38.000 -0.018 0.000 1.371 333 I HN 0.695 nan 8.210 nan 0.000 0.468 334 A N 4.967 127.804 122.820 0.029 0.000 2.413 334 A HA 0.886 5.206 4.320 -0.001 0.000 0.307 334 A C -0.223 177.429 177.584 0.113 0.000 1.087 334 A CA -0.691 51.444 52.037 0.163 0.000 0.750 334 A CB 1.437 20.470 19.000 0.055 0.000 1.296 334 A HN 0.755 nan 8.150 nan 0.000 0.423 335 A N 0.776 123.770 122.820 0.290 0.000 2.462 335 A HA 0.452 4.771 4.320 -0.001 0.000 0.243 335 A C 0.702 178.299 177.584 0.022 0.000 1.076 335 A CA -0.226 51.893 52.037 0.136 0.000 0.773 335 A CB -0.096 18.960 19.000 0.094 0.000 1.010 335 A HN 0.861 nan 8.150 nan 0.000 0.493 336 R N 1.769 122.244 120.500 -0.042 0.000 4.154 336 R HA 0.305 4.644 4.340 -0.001 0.000 0.186 336 R C -0.528 175.786 176.300 0.024 0.000 1.750 336 R CA 0.221 56.306 56.100 -0.025 0.000 1.431 336 R CB -0.899 29.369 30.300 -0.052 0.000 1.383 336 R HN 0.726 nan 8.270 nan 0.000 0.788 337 V N -0.500 119.446 119.914 0.053 0.000 2.971 337 V HA 0.824 4.943 4.120 -0.001 0.000 0.309 337 V C 0.601 176.740 176.094 0.075 0.000 1.130 337 V CA -0.031 62.322 62.300 0.088 0.000 0.964 337 V CB 1.446 33.360 31.823 0.152 0.000 1.029 337 V HN 0.647 nan 8.190 nan 0.000 0.427 338 G N 3.373 112.218 108.800 0.076 0.000 2.622 338 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.307 338 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.307 338 G C 0.982 175.906 174.900 0.041 0.000 1.226 338 G CA 0.698 45.838 45.100 0.066 0.000 0.997 338 G HN 2.334 nan 8.290 nan 0.000 0.551 339 G N -0.284 108.534 108.800 0.030 0.000 2.985 339 G HA2 0.400 4.359 3.960 -0.001 0.000 0.209 339 G HA3 0.400 4.359 3.960 -0.001 0.000 0.209 339 G C 1.729 176.607 174.900 -0.038 0.000 1.165 339 G CA 0.942 46.033 45.100 -0.015 0.000 0.776 339 G HN 0.581 nan 8.290 nan 0.000 0.541 340 L N 0.482 121.699 121.223 -0.009 0.000 2.072 340 L HA 0.024 4.363 4.340 -0.001 0.000 0.205 340 L C -0.194 176.667 176.870 -0.016 0.000 1.079 340 L CA 0.803 55.633 54.840 -0.016 0.000 0.752 340 L CB -0.730 41.335 42.059 0.010 0.000 0.906 340 L HN 0.067 nan 8.230 nan 0.000 0.436 341 P HA -0.117 nan 4.420 nan 0.000 0.228 341 P C 1.511 178.821 177.300 0.017 0.000 1.151 341 P CA 1.363 64.459 63.100 -0.008 0.000 0.770 341 P CB 0.103 31.800 31.700 -0.005 0.000 0.786 342 I N -1.215 119.372 120.570 0.028 0.000 2.628 342 I HA -0.034 4.135 4.170 -0.001 0.000 0.255 342 I C 2.222 178.420 176.117 0.135 0.000 1.119 342 I CA 0.686 62.035 61.300 0.081 0.000 1.448 342 I CB -0.498 37.521 38.000 0.031 0.000 1.133 342 I HN -0.122 nan 8.210 nan 0.000 0.438 343 A N 0.483 123.324 122.820 0.034 0.000 1.972 343 A HA -0.017 4.303 4.320 -0.001 0.000 0.219 343 A C 1.143 178.803 177.584 0.127 0.000 1.169 343 A CA 0.995 53.048 52.037 0.028 0.000 0.635 343 A CB -0.410 18.527 19.000 -0.106 0.000 0.810 343 A HN 0.186 nan 8.150 nan 0.000 0.446 344 V N -0.060 119.864 119.914 0.017 0.000 2.417 344 V HA 0.560 4.680 4.120 -0.001 0.000 0.291 344 V C 0.311 176.266 176.094 -0.231 0.000 1.024 344 V CA -0.587 61.637 62.300 -0.126 0.000 0.861 344 V CB 1.126 32.880 31.823 -0.115 0.000 0.985 344 V HN 0.428 nan 8.190 nan 0.000 0.436 345 A N 3.861 126.336 122.820 -0.575 0.000 2.544 345 A HA 0.290 4.609 4.320 -0.001 0.000 0.301 345 A C 0.441 177.857 177.584 -0.280 0.000 1.368 345 A CA -0.118 51.644 52.037 -0.458 0.000 1.045 345 A CB -0.343 18.241 19.000 -0.693 0.000 1.129 345 A HN 0.918 nan 8.150 nan 0.000 0.540 346 E N 2.233 122.329 120.200 -0.174 0.000 2.465 346 E HA 0.273 4.622 4.350 -0.001 0.000 0.260 346 E C 1.385 177.906 176.600 -0.132 0.000 0.980 346 E CA 0.974 57.290 56.400 -0.140 0.000 0.927 346 E CB 0.102 29.739 29.700 -0.105 0.000 0.934 346 E HN 1.273 nan 8.360 nan 0.000 0.459 347 G N 3.946 112.668 108.800 -0.130 0.000 2.189 347 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.267 347 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.267 347 G C 0.625 175.454 174.900 -0.118 0.000 0.975 347 G CA 0.831 45.864 45.100 -0.112 0.000 0.644 347 G HN 0.702 nan 8.290 nan 0.000 0.537 348 E N -1.473 118.634 120.200 -0.154 0.000 2.288 348 E HA 0.090 4.439 4.350 -0.001 0.000 0.200 348 E C 2.113 178.601 176.600 -0.187 0.000 0.880 348 E CA 1.097 57.399 56.400 -0.164 0.000 0.971 348 E CB 0.150 29.735 29.700 -0.192 0.000 0.954 348 E HN 0.669 nan 8.360 nan 0.000 0.489 349 T N -1.700 112.706 114.554 -0.248 0.000 3.043 349 T HA 0.505 4.854 4.350 -0.001 0.000 0.272 349 T C 0.514 175.102 174.700 -0.186 0.000 0.990 349 T CA 0.172 62.127 62.100 -0.242 0.000 0.897 349 T CB 1.236 69.874 68.868 -0.383 0.000 1.111 349 T HN 0.250 nan 8.240 nan 0.000 0.529 350 G N 0.773 109.471 108.800 -0.169 0.000 2.336 350 G HA2 0.465 4.424 3.960 -0.001 0.000 0.286 350 G HA3 0.465 4.424 3.960 -0.001 0.000 0.286 350 G C -2.332 172.485 174.900 -0.139 0.000 1.269 350 G CA -0.998 44.022 45.100 -0.134 0.000 0.873 350 G HN 0.349 nan 8.290 nan 0.000 0.494 351 L N -0.272 120.868 121.223 -0.139 0.000 2.323 351 L HA 0.755 5.094 4.340 -0.001 0.000 0.265 351 L C -0.619 176.140 176.870 -0.185 0.000 1.012 351 L CA -0.949 53.792 54.840 -0.164 0.000 0.820 351 L CB 2.230 44.177 42.059 -0.186 0.000 1.334 351 L HN 0.385 nan 8.230 nan 0.000 0.427 352 L N 1.992 123.097 121.223 -0.197 0.000 2.341 352 L HA 0.610 4.949 4.340 -0.001 0.000 0.278 352 L C -0.797 175.898 176.870 -0.292 0.000 1.005 352 L CA -0.835 53.882 54.840 -0.205 0.000 0.818 352 L CB 2.207 44.185 42.059 -0.134 0.000 1.259 352 L HN 0.228 nan 8.230 nan 0.000 0.418 353 V N 1.397 121.063 119.914 -0.413 0.000 2.483 353 V HA 0.286 4.405 4.120 -0.001 0.000 0.295 353 V C -0.310 175.586 176.094 -0.330 0.000 1.035 353 V CA -0.786 61.185 62.300 -0.549 0.000 0.896 353 V CB 1.911 32.981 31.823 -1.256 0.000 0.986 353 V HN 0.621 nan 8.190 nan 0.000 0.447 354 D N 3.805 124.058 120.400 -0.246 0.000 2.295 354 D HA 0.496 5.136 4.640 -0.001 0.000 0.248 354 D C 0.679 176.913 176.300 -0.109 0.000 1.154 354 D CA 1.185 55.102 54.000 -0.137 0.000 0.857 354 D CB 1.643 42.391 40.800 -0.086 0.000 1.117 354 D HN 0.938 nan 8.370 nan 0.000 0.468 355 G N 2.860 111.603 108.800 -0.094 0.000 2.645 355 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.239 355 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.239 355 G C -0.071 174.735 174.900 -0.157 0.000 1.331 355 G CA -0.275 44.812 45.100 -0.022 0.000 0.890 355 G HN 0.721 nan 8.290 nan 0.000 0.572 356 H N -0.211 118.968 119.070 0.182 0.000 3.007 356 H HA 0.465 5.020 4.556 -0.001 0.000 0.251 356 H C 1.168 176.599 175.328 0.170 0.000 1.188 356 H CA 0.465 56.594 56.048 0.136 0.000 1.017 356 H CB 0.323 29.945 29.762 -0.233 0.000 1.805 356 H HN 0.779 nan 8.280 nan 0.000 0.659 357 S N 0.801 116.681 115.700 0.301 0.000 2.562 357 S HA 0.045 4.514 4.470 -0.001 0.000 0.281 357 S C -1.556 173.163 174.600 0.198 0.000 1.333 357 S CA -0.992 57.342 58.200 0.222 0.000 1.052 357 S CB 1.592 64.926 63.200 0.224 0.000 0.884 357 S HN -0.016 nan 8.310 nan 0.000 0.506 358 P HA -0.105 nan 4.420 nan 0.000 0.218 358 P C 0.673 177.892 177.300 -0.134 0.000 1.148 358 P CA 1.508 64.533 63.100 -0.125 0.000 0.822 358 P CB -0.123 31.376 31.700 -0.334 0.000 0.784 359 H N -0.929 118.213 119.070 0.119 0.000 2.403 359 H HA 0.121 4.677 4.556 -0.001 0.000 0.298 359 H C 2.059 177.416 175.328 0.047 0.000 1.059 359 H CA 1.173 57.264 56.048 0.072 0.000 1.363 359 H CB -0.771 29.020 29.762 0.048 0.000 1.410 359 H HN 0.032 nan 8.280 nan 0.000 0.528 360 A N 0.486 123.392 122.820 0.144 0.000 1.933 360 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 360 A C 1.623 179.135 177.584 -0.121 0.000 1.175 360 A CA 1.483 53.512 52.037 -0.014 0.000 0.628 360 A CB -0.881 18.083 19.000 -0.060 0.000 0.814 360 A HN 0.508 nan 8.150 nan 0.000 0.444 361 W N -0.613 120.657 121.300 -0.050 0.000 2.443 361 W HA 0.153 4.813 4.660 -0.001 0.000 0.296 361 W C 2.772 179.255 176.519 -0.060 0.000 1.202 361 W CA 1.111 58.416 57.345 -0.066 0.000 1.312 361 W CB -0.269 29.149 29.460 -0.071 0.000 1.120 361 W HN 0.347 nan 8.180 nan 0.000 0.536 362 A N 0.325 123.227 122.820 0.136 0.000 1.908 362 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 362 A C 1.702 179.286 177.584 0.001 0.000 1.181 362 A CA 2.238 54.303 52.037 0.047 0.000 0.627 362 A CB -0.919 18.100 19.000 0.032 0.000 0.818 362 A HN 0.166 nan 8.150 nan 0.000 0.445 363 D N 0.090 120.485 120.400 -0.008 0.000 2.104 363 D HA -0.112 4.527 4.640 -0.001 0.000 0.194 363 D C 2.246 178.494 176.300 -0.086 0.000 0.994 363 D CA 1.757 55.730 54.000 -0.045 0.000 0.830 363 D CB -0.498 40.271 40.800 -0.052 0.000 0.959 363 D HN 0.437 nan 8.370 nan 0.000 0.452 364 A N 0.421 123.157 122.820 -0.140 0.000 1.898 364 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 364 A C 2.436 179.954 177.584 -0.109 0.000 1.181 364 A CA 0.858 52.785 52.037 -0.185 0.000 0.620 364 A CB -0.763 18.020 19.000 -0.363 0.000 0.819 364 A HN 0.193 nan 8.150 nan 0.000 0.442 365 L N -0.625 120.567 121.223 -0.052 0.000 2.012 365 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 365 L C 3.109 179.951 176.870 -0.046 0.000 1.073 365 L CA 1.295 56.122 54.840 -0.021 0.000 0.748 365 L CB -0.564 41.504 42.059 0.014 0.000 0.891 365 L HN 0.421 nan 8.230 nan 0.000 0.431 366 A N -0.721 122.066 122.820 -0.055 0.000 1.933 366 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 366 A C 2.365 179.917 177.584 -0.052 0.000 1.175 366 A CA 2.308 54.310 52.037 -0.058 0.000 0.628 366 A CB -0.954 18.013 19.000 -0.055 0.000 0.814 366 A HN 0.408 nan 8.150 nan 0.000 0.444 367 T N 0.373 114.892 114.554 -0.059 0.000 2.684 367 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 367 T C 1.758 176.425 174.700 -0.054 0.000 1.036 367 T CA 1.557 63.621 62.100 -0.060 0.000 1.148 367 T CB -0.306 68.516 68.868 -0.075 0.000 0.863 367 T HN 0.373 nan 8.240 nan 0.000 0.436 368 L N 0.044 121.234 121.223 -0.056 0.000 2.209 368 L HA 0.115 4.454 4.340 -0.001 0.000 0.207 368 L C 2.379 179.228 176.870 -0.035 0.000 1.094 368 L CA 0.701 55.513 54.840 -0.046 0.000 0.790 368 L CB -0.440 41.591 42.059 -0.047 0.000 0.932 368 L HN 0.261 nan 8.230 nan 0.000 0.447 369 L N -0.346 120.855 121.223 -0.035 0.000 2.093 369 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 369 L C 1.788 178.643 176.870 -0.025 0.000 1.085 369 L CA 1.056 55.879 54.840 -0.030 0.000 0.755 369 L CB -0.384 41.650 42.059 -0.040 0.000 0.904 369 L HN 0.254 nan 8.230 nan 0.000 0.435 370 D N -1.296 119.087 120.400 -0.029 0.000 2.333 370 D HA -0.047 4.592 4.640 -0.001 0.000 0.208 370 D C 0.411 176.698 176.300 -0.021 0.000 0.984 370 D CA 0.678 54.664 54.000 -0.023 0.000 0.873 370 D CB 0.088 40.872 40.800 -0.027 0.000 0.935 370 D HN 0.110 nan 8.370 nan 0.000 0.521 371 D N 0.834 121.219 120.400 -0.025 0.000 2.479 371 D HA 0.054 4.693 4.640 -0.001 0.000 0.247 371 D C 0.486 176.773 176.300 -0.021 0.000 1.119 371 D CA -0.353 53.632 54.000 -0.024 0.000 0.922 371 D CB 0.629 41.410 40.800 -0.031 0.000 1.014 371 D HN -0.249 nan 8.370 nan 0.000 0.510 372 D N 1.964 122.355 120.400 -0.014 0.000 2.123 372 D HA -0.222 4.418 4.640 -0.001 0.000 0.196 372 D C 1.629 177.921 176.300 -0.013 0.000 0.992 372 D CA 1.079 55.072 54.000 -0.010 0.000 0.833 372 D CB 0.205 41.003 40.800 -0.003 0.000 0.954 372 D HN 0.709 nan 8.370 nan 0.000 0.455 373 E N 0.457 120.648 120.200 -0.015 0.000 2.031 373 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 373 E C 1.801 178.387 176.600 -0.023 0.000 0.994 373 E CA 1.934 58.324 56.400 -0.017 0.000 0.800 373 E CB -0.222 29.469 29.700 -0.016 0.000 0.752 373 E HN 0.041 nan 8.360 nan 0.000 0.447 374 T N 0.350 114.887 114.554 -0.028 0.000 2.777 374 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 374 T C 1.834 176.510 174.700 -0.040 0.000 1.040 374 T CA 1.241 63.319 62.100 -0.037 0.000 1.141 374 T CB -0.297 68.545 68.868 -0.042 0.000 0.868 374 T HN 0.181 nan 8.240 nan 0.000 0.444 375 R N 0.395 120.874 120.500 -0.035 0.000 2.083 375 R HA -0.044 4.295 4.340 -0.001 0.000 0.237 375 R C 2.382 178.665 176.300 -0.029 0.000 1.137 375 R CA 1.427 57.507 56.100 -0.034 0.000 0.951 375 R CB -0.442 29.842 30.300 -0.026 0.000 0.851 375 R HN 0.377 nan 8.270 nan 0.000 0.434 376 I N 0.138 120.695 120.570 -0.022 0.000 2.252 376 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 376 I C 2.595 178.698 176.117 -0.022 0.000 1.102 376 I CA 0.940 62.230 61.300 -0.017 0.000 1.385 376 I CB -0.175 37.819 38.000 -0.010 0.000 1.064 376 I HN 0.092 nan 8.210 nan 0.000 0.414 377 R N 0.947 121.430 120.500 -0.028 0.000 2.091 377 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 377 R C 2.124 178.397 176.300 -0.045 0.000 1.136 377 R CA 1.863 57.943 56.100 -0.033 0.000 0.959 377 R CB -0.450 29.829 30.300 -0.034 0.000 0.856 377 R HN 0.262 nan 8.270 nan 0.000 0.437 378 M N -1.104 118.464 119.600 -0.054 0.000 2.086 378 M HA -0.032 4.447 4.480 -0.001 0.000 0.261 378 M C 2.168 178.428 176.300 -0.067 0.000 1.067 378 M CA 1.935 57.191 55.300 -0.073 0.000 1.116 378 M CB -0.603 31.950 32.600 -0.079 0.000 1.348 378 M HN 0.421 nan 8.290 nan 0.000 0.407 379 G N 0.216 108.988 108.800 -0.047 0.000 2.469 379 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.219 379 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.219 379 G C 1.289 176.172 174.900 -0.028 0.000 1.150 379 G CA 1.245 46.325 45.100 -0.034 0.000 0.763 379 G HN 0.513 nan 8.290 nan 0.000 0.561 380 E N 0.368 120.552 120.200 -0.026 0.000 2.046 380 E HA -0.062 4.288 4.350 -0.001 0.000 0.190 380 E C 2.187 178.772 176.600 -0.025 0.000 0.982 380 E CA 0.980 57.369 56.400 -0.019 0.000 0.800 380 E CB -0.049 29.642 29.700 -0.016 0.000 0.756 380 E HN 0.245 nan 8.360 nan 0.000 0.449 381 D N 0.746 121.122 120.400 -0.040 0.000 2.178 381 D HA -0.124 4.515 4.640 -0.001 0.000 0.201 381 D C 1.867 178.136 176.300 -0.052 0.000 0.980 381 D CA 1.140 55.109 54.000 -0.051 0.000 0.842 381 D CB -0.306 40.447 40.800 -0.078 0.000 0.948 381 D HN 0.165 nan 8.370 nan 0.000 0.472 382 A N 0.875 123.658 122.820 -0.061 0.000 1.986 382 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 382 A C 2.474 180.057 177.584 -0.002 0.000 1.171 382 A CA 2.110 54.117 52.037 -0.050 0.000 0.640 382 A CB -0.865 18.096 19.000 -0.065 0.000 0.811 382 A HN 0.264 nan 8.150 nan 0.000 0.451 383 V N -1.872 118.039 119.914 -0.004 0.000 2.307 383 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 383 V C 2.228 178.333 176.094 0.018 0.000 1.045 383 V CA 2.652 64.957 62.300 0.008 0.000 1.024 383 V CB -0.934 30.896 31.823 0.011 0.000 0.651 383 V HN 0.481 nan 8.190 nan 0.000 0.449 384 E N 0.710 120.920 120.200 0.017 0.000 2.072 384 E HA -0.237 4.112 4.350 -0.001 0.000 0.191 384 E C 2.130 178.740 176.600 0.017 0.000 0.985 384 E CA 1.923 58.337 56.400 0.023 0.000 0.801 384 E CB -0.737 28.975 29.700 0.020 0.000 0.750 384 E HN 0.887 nan 8.360 nan 0.000 0.452 385 H N -0.324 118.668 119.070 -0.130 0.000 2.353 385 H HA -0.081 4.475 4.556 -0.001 0.000 0.298 385 H C 1.733 176.971 175.328 -0.150 0.000 1.103 385 H CA 2.460 58.337 56.048 -0.285 0.000 1.293 385 H CB -0.363 29.168 29.762 -0.384 0.000 1.372 385 H HN 0.224 nan 8.280 nan 0.000 0.501 386 A N 0.871 123.641 122.820 -0.084 0.000 1.873 386 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 386 A C 2.396 179.986 177.584 0.010 0.000 1.186 386 A CA 1.529 53.526 52.037 -0.067 0.000 0.616 386 A CB -0.430 18.557 19.000 -0.021 0.000 0.823 386 A HN 0.506 nan 8.150 nan 0.000 0.442 387 R N -0.825 119.699 120.500 0.041 0.000 2.193 387 R HA -0.065 4.274 4.340 -0.001 0.000 0.229 387 R C 1.705 178.063 176.300 0.097 0.000 1.110 387 R CA 1.604 57.751 56.100 0.078 0.000 0.988 387 R CB -0.410 29.925 30.300 0.058 0.000 0.871 387 R HN 0.542 nan 8.270 nan 0.000 0.458 388 T N -0.463 114.161 114.554 0.117 0.000 3.021 388 T HA 0.068 4.417 4.350 -0.001 0.000 0.245 388 T C 0.906 175.739 174.700 0.221 0.000 1.028 388 T CA 0.674 62.890 62.100 0.192 0.000 1.139 388 T CB 0.064 69.112 68.868 0.300 0.000 0.884 388 T HN 0.047 nan 8.240 nan 0.000 0.457 389 F N 0.681 120.515 119.950 -0.193 0.000 2.731 389 F HA 0.425 4.952 4.527 -0.001 0.000 0.298 389 F C 2.412 178.101 175.800 -0.186 0.000 1.106 389 F CA -0.515 57.337 58.000 -0.247 0.000 1.329 389 F CB -0.224 38.445 39.000 -0.552 0.000 1.100 389 F HN 0.055 nan 8.300 nan 0.000 0.592 390 S N -1.062 114.667 115.700 0.049 0.000 2.371 390 S HA -0.171 4.299 4.470 -0.001 0.000 0.224 390 S C 1.617 176.147 174.600 -0.116 0.000 1.029 390 S CA 1.188 59.341 58.200 -0.079 0.000 0.978 390 S CB -0.278 62.861 63.200 -0.102 0.000 0.833 390 S HN 0.483 nan 8.310 nan 0.000 0.466 391 W N 1.657 122.953 121.300 -0.006 0.000 3.047 391 W HA 0.373 5.033 4.660 -0.001 0.000 0.250 391 W C 2.285 178.783 176.519 -0.034 0.000 1.314 391 W CA 0.190 57.532 57.345 -0.005 0.000 1.540 391 W CB -0.356 29.080 29.460 -0.039 0.000 1.127 391 W HN 0.336 nan 8.180 nan 0.000 0.679 392 A N 0.603 123.471 122.820 0.079 0.000 1.877 392 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 392 A C 2.155 179.720 177.584 -0.031 0.000 1.186 392 A CA 2.265 54.280 52.037 -0.036 0.000 0.620 392 A CB -1.088 17.791 19.000 -0.200 0.000 0.822 392 A HN 0.165 nan 8.150 nan 0.000 0.443 393 A N -1.045 121.743 122.820 -0.053 0.000 1.930 393 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 393 A C 2.283 179.972 177.584 0.175 0.000 1.175 393 A CA 2.189 54.217 52.037 -0.016 0.000 0.627 393 A CB -1.206 17.643 19.000 -0.251 0.000 0.815 393 A HN 0.441 nan 8.150 nan 0.000 0.443 394 T N 0.500 115.192 114.554 0.230 0.000 2.708 394 T HA -0.067 4.283 4.350 -0.001 0.000 0.266 394 T C 2.208 176.956 174.700 0.080 0.000 1.037 394 T CA 1.702 63.896 62.100 0.156 0.000 1.146 394 T CB -0.470 68.436 68.868 0.063 0.000 0.865 394 T HN 0.588 nan 8.240 nan 0.000 0.435 395 A N 1.273 124.143 122.820 0.083 0.000 1.969 395 A HA 0.243 4.562 4.320 -0.001 0.000 0.218 395 A C 2.616 180.186 177.584 -0.024 0.000 1.169 395 A CA 1.651 53.706 52.037 0.029 0.000 0.635 395 A CB -0.976 18.051 19.000 0.046 0.000 0.810 395 A HN 0.505 nan 8.150 nan 0.000 0.445 396 A N 0.581 123.396 122.820 -0.008 0.000 1.877 396 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 396 A C 2.230 179.796 177.584 -0.029 0.000 1.186 396 A CA 1.753 53.778 52.037 -0.021 0.000 0.620 396 A CB -0.695 18.296 19.000 -0.014 0.000 0.822 396 A HN 0.777 nan 8.150 nan 0.000 0.443 397 Q N -0.366 119.431 119.800 -0.004 0.000 2.167 397 Q HA -0.058 4.281 4.340 -0.001 0.000 0.202 397 Q C 1.954 177.890 176.000 -0.107 0.000 0.970 397 Q CA 1.437 57.225 55.803 -0.025 0.000 0.855 397 Q CB -0.500 28.245 28.738 0.012 0.000 0.911 397 Q HN 0.597 nan 8.270 nan 0.000 0.438 398 L N 1.107 122.225 121.223 -0.175 0.000 2.017 398 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 398 L C 2.878 179.327 176.870 -0.702 0.000 1.073 398 L CA 1.383 55.949 54.840 -0.456 0.000 0.745 398 L CB -0.531 41.264 42.059 -0.440 0.000 0.894 398 L HN 0.337 nan 8.230 nan 0.000 0.432 399 S N -0.742 114.732 115.700 -0.377 0.000 2.368 399 S HA -0.199 4.271 4.470 -0.001 0.000 0.225 399 S C 2.206 176.765 174.600 -0.068 0.000 1.030 399 S CA 1.859 59.951 58.200 -0.180 0.000 0.999 399 S CB -0.114 63.056 63.200 -0.050 0.000 0.844 399 S HN 0.403 nan 8.310 nan 0.000 0.459 400 S N 1.496 117.157 115.700 -0.065 0.000 2.359 400 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 400 S C 1.724 176.324 174.600 -0.000 0.000 1.035 400 S CA 1.384 59.574 58.200 -0.017 0.000 1.018 400 S CB -0.700 62.492 63.200 -0.014 0.000 0.876 400 S HN 0.483 nan 8.310 nan 0.000 0.448 401 L N 1.052 122.251 121.223 -0.040 0.000 2.012 401 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 401 L C 2.026 178.976 176.870 0.132 0.000 1.073 401 L CA 1.876 56.721 54.840 0.009 0.000 0.748 401 L CB -1.039 40.997 42.059 -0.039 0.000 0.891 401 L HN 0.256 nan 8.230 nan 0.000 0.431 402 Y N 0.080 120.399 120.300 0.031 0.000 2.165 402 Y HA -0.226 4.323 4.550 -0.001 0.000 0.286 402 Y C 2.643 178.568 175.900 0.040 0.000 1.155 402 Y CA 1.202 59.325 58.100 0.040 0.000 1.164 402 Y CB -1.409 37.091 38.460 0.067 0.000 0.978 402 Y HN 0.359 nan 8.280 nan 0.000 0.513 403 N N 0.364 119.181 118.700 0.196 0.000 2.084 403 N HA -0.140 4.600 4.740 -0.001 0.000 0.190 403 N C 1.387 176.951 175.510 0.090 0.000 1.030 403 N CA 1.527 54.650 53.050 0.121 0.000 0.849 403 N CB -0.543 37.993 38.487 0.082 0.000 1.012 403 N HN 0.315 nan 8.380 nan 0.000 0.423 404 D N 0.662 121.108 120.400 0.077 0.000 2.117 404 D HA -0.045 4.594 4.640 -0.001 0.000 0.197 404 D C 1.812 178.149 176.300 0.062 0.000 0.987 404 D CA 1.173 55.208 54.000 0.058 0.000 0.829 404 D CB -0.377 40.449 40.800 0.043 0.000 0.961 404 D HN 0.246 nan 8.370 nan 0.000 0.460 405 A N 0.446 123.315 122.820 0.081 0.000 1.902 405 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 405 A C 2.331 179.954 177.584 0.065 0.000 1.181 405 A CA 0.978 53.058 52.037 0.072 0.000 0.623 405 A CB -0.696 18.356 19.000 0.088 0.000 0.818 405 A HN 0.208 nan 8.150 nan 0.000 0.443 406 I N -0.374 120.242 120.570 0.076 0.000 2.252 406 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 406 I C 2.924 179.074 176.117 0.056 0.000 1.102 406 I CA 0.950 62.289 61.300 0.066 0.000 1.385 406 I CB -0.294 37.750 38.000 0.072 0.000 1.064 406 I HN 0.341 nan 8.210 nan 0.000 0.414 407 A N 0.751 123.604 122.820 0.055 0.000 1.972 407 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 407 A C 1.651 179.259 177.584 0.039 0.000 1.169 407 A CA 1.911 53.975 52.037 0.044 0.000 0.635 407 A CB -0.778 18.247 19.000 0.041 0.000 0.810 407 A HN 0.537 nan 8.150 nan 0.000 0.446 408 N N 0.047 118.771 118.700 0.040 0.000 2.238 408 N HA 0.131 4.870 4.740 -0.001 0.000 0.222 408 N C -0.414 175.118 175.510 0.037 0.000 1.133 408 N CA -0.047 53.024 53.050 0.035 0.000 0.854 408 N CB 0.308 38.814 38.487 0.031 0.000 1.041 408 N HN 0.720 nan 8.380 nan 0.000 0.510 409 E N 0.735 120.960 120.200 0.042 0.000 2.414 409 E HA -0.019 4.330 4.350 -0.001 0.000 0.263 409 E C -0.445 176.181 176.600 0.043 0.000 1.000 409 E CA 0.142 56.570 56.400 0.046 0.000 0.914 409 E CB 0.472 30.203 29.700 0.053 0.000 0.948 409 E HN 0.012 nan 8.360 nan 0.000 0.444 410 N N 3.394 122.121 118.700 0.045 0.000 2.639 410 N HA 0.118 4.858 4.740 -0.001 0.000 0.265 410 N C -2.102 173.437 175.510 0.048 0.000 1.689 410 N CA -0.283 52.793 53.050 0.043 0.000 0.813 410 N CB 1.086 39.595 38.487 0.037 0.000 1.353 410 N HN 0.317 nan 8.380 nan 0.000 0.510 411 V N 1.938 121.886 119.914 0.056 0.000 2.333 411 V HA 0.212 4.331 4.120 -0.001 0.000 0.274 411 V C 0.642 176.772 176.094 0.060 0.000 1.028 411 V CA -0.511 61.828 62.300 0.065 0.000 0.851 411 V CB 1.347 33.219 31.823 0.082 0.000 1.000 411 V HN 0.442 nan 8.190 nan 0.000 0.456 412 D N 2.987 123.419 120.400 0.053 0.000 2.346 412 D HA 0.121 4.761 4.640 -0.001 0.000 0.206 412 D C 1.597 177.921 176.300 0.041 0.000 1.001 412 D CA 0.962 54.988 54.000 0.043 0.000 0.871 412 D CB 0.312 41.133 40.800 0.035 0.000 0.943 412 D HN 0.790 nan 8.370 nan 0.000 0.518 413 G N 0.328 109.158 108.800 0.051 0.000 2.205 413 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.261 413 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.261 413 G C 1.016 175.931 174.900 0.025 0.000 0.980 413 G CA 0.537 45.660 45.100 0.039 0.000 0.632 413 G HN 0.466 nan 8.290 nan 0.000 0.533 414 E N -0.520 119.695 120.200 0.026 0.000 2.330 414 E HA 0.116 4.465 4.350 -0.001 0.000 0.200 414 E C 0.422 177.032 176.600 0.017 0.000 0.922 414 E CA 0.582 56.988 56.400 0.011 0.000 0.935 414 E CB 0.430 30.134 29.700 0.008 0.000 0.917 414 E HN 0.376 nan 8.360 nan 0.000 0.491 415 T N 1.314 115.876 114.554 0.014 0.000 2.749 415 T HA 0.143 4.492 4.350 -0.001 0.000 0.295 415 T C -0.536 174.137 174.700 -0.044 0.000 0.936 415 T CA 0.007 62.068 62.100 -0.065 0.000 1.060 415 T CB 0.594 69.419 68.868 -0.072 0.000 0.904 415 T HN 0.104 nan 8.240 nan 0.000 0.500 416 H N 3.294 122.226 119.070 -0.231 0.000 3.239 416 H HA 0.132 4.688 4.556 -0.000 0.000 0.320 416 H C -1.007 174.297 175.328 -0.039 0.000 1.074 416 H CA -0.559 55.486 56.048 -0.006 0.000 1.553 416 H CB 0.521 30.297 29.762 0.024 0.000 1.752 416 H HN 0.623 nan 8.280 nan 0.000 0.513 417 H N 3.912 123.066 119.070 0.139 0.000 2.882 417 H HA 0.210 4.766 4.556 -0.001 0.000 0.258 417 H C 0.970 176.378 175.328 0.133 0.000 1.579 417 H CA 0.068 56.172 56.048 0.094 0.000 1.340 417 H CB 0.270 30.025 29.762 -0.011 0.000 1.645 417 H HN 0.679 nan 8.280 nan 0.000 0.541 418 G N 0.000 109.001 108.800 0.336 0.000 5.446 418 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 418 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 418 G CA 0.000 45.324 45.100 0.373 0.000 0.502 418 G HN 0.000 nan 8.290 nan 0.000 0.925