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 3ets_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGFKPAPPAG QLGAVIVDPY GNAPLTALVD LDSHVISDVK VTVHGKGEKG DATA SEQUENCE VEISYPVGQE SLKTYDGVPI FGLYQKFANK VTVEWKENGK VMKDDYVVHT DATA SEQUENCE SAIVNNYMDN RSISDLQQTK VIKVAPGFED RLYLVNTHTF TAQGSDLHWH DATA SEQUENCE GEKDKNAGIL DAGPATGALP FDIAPFTFIV DTEGEYRWWL DQDTFYDGRD DATA SEQUENCE RDINKRGYLM GIRETPRGTF TAVQGQHWYE FDMMGQVLED HKLPRGFADA DATA SEQUENCE THESIETPNG TVLLRVGKSN YRRDDGVHVT TIRDHILEVD KSGRVVDVWD DATA SEQUENCE LTKILDPKRD ALLGALDAGX XXXXXXLAHA GQQAKLEPDT PFGDALGVGP DATA SEQUENCE GRNWAHVNSI AYDAKDDSII LSSRHQGVVK IGRDKQVKWI LAPSKGWEKP DATA SEQUENCE LASKLLKPVD ANGKPITcNE NGLcENSDFD FTYTQXTAWI SSKGTLTIFD DATA SEQUENCE NGDGRHLEQP ALPTMKYSRF VEYKIDEKKG TVQQVWEYGK ERGYDFYSPI DATA SEQUENCE TSIIEYQADR NTMFGFGGSI HLFDVGQPTV GKLNEIDYKT KEVKVEIDVL DATA SEQUENCE SDKPNQTHYR ALLVRPQQMF K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.473 177.584 -0.185 0.000 1.274 1 A CA 0.000 51.969 52.037 -0.113 0.000 0.836 1 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 2 G N -0.655 108.023 108.800 -0.203 0.000 3.341 2 G HA2 0.644 4.603 3.960 -0.001 0.000 0.177 2 G HA3 0.644 4.603 3.960 -0.001 0.000 0.177 2 G C -1.107 173.497 174.900 -0.493 0.000 1.236 2 G CA -0.482 44.413 45.100 -0.342 0.000 0.888 2 G HN 0.581 nan 8.290 nan 0.000 0.644 3 F N 1.592 121.536 119.950 -0.010 0.000 2.426 3 F HA 0.477 5.003 4.527 -0.001 0.000 0.348 3 F C 0.735 176.529 175.800 -0.011 0.000 1.124 3 F CA -0.741 57.252 58.000 -0.011 0.000 1.008 3 F CB 1.862 40.854 39.000 -0.013 0.000 1.139 3 F HN 0.019 nan 8.300 nan 0.000 0.452 4 K N 3.501 123.994 120.400 0.155 0.000 2.258 4 K HA 0.298 4.618 4.320 -0.001 0.000 0.264 4 K C -2.057 174.588 176.600 0.076 0.000 1.007 4 K CA -1.371 54.966 56.287 0.083 0.000 0.941 4 K CB 0.220 32.753 32.500 0.055 0.000 0.966 4 K HN 0.327 nan 8.250 nan 0.000 0.480 5 P HA 0.052 nan 4.420 nan 0.000 0.272 5 P C -1.095 176.214 177.300 0.014 0.000 1.240 5 P CA -0.441 62.672 63.100 0.022 0.000 0.791 5 P CB 0.436 32.143 31.700 0.011 0.000 0.978 6 A N 2.620 125.438 122.820 -0.003 0.000 2.565 6 A HA 0.295 4.614 4.320 -0.001 0.000 0.237 6 A C -1.753 175.829 177.584 -0.003 0.000 1.053 6 A CA -0.475 51.556 52.037 -0.009 0.000 0.755 6 A CB -1.344 17.639 19.000 -0.028 0.000 0.980 6 A HN 0.442 nan 8.150 nan 0.000 0.506 7 P HA 0.436 nan 4.420 nan 0.000 0.278 7 P C -2.818 174.490 177.300 0.013 0.000 1.258 7 P CA -1.847 61.262 63.100 0.014 0.000 0.811 7 P CB -0.295 31.418 31.700 0.022 0.000 1.063 8 P HA 0.067 nan 4.420 nan 0.000 0.265 8 P C 0.442 177.771 177.300 0.048 0.000 1.193 8 P CA 0.181 63.301 63.100 0.033 0.000 0.765 8 P CB 0.251 31.988 31.700 0.062 0.000 0.823 9 A N 3.169 126.016 122.820 0.044 0.000 1.855 9 A HA 0.237 4.556 4.320 -0.001 0.000 0.213 9 A C 1.487 179.214 177.584 0.238 0.000 1.195 9 A CA 2.007 54.107 52.037 0.104 0.000 0.610 9 A CB -0.976 18.006 19.000 -0.031 0.000 0.837 9 A HN 0.601 nan 8.150 nan 0.000 0.444 10 G N -1.898 107.095 108.800 0.322 0.000 2.890 10 G HA2 0.325 4.284 3.960 -0.001 0.000 0.199 10 G HA3 0.325 4.284 3.960 -0.001 0.000 0.199 10 G C 0.591 175.595 174.900 0.173 0.000 1.729 10 G CA 0.411 45.659 45.100 0.247 0.000 0.767 10 G HN 0.264 nan 8.290 nan 0.000 0.804 11 Q N -0.120 119.800 119.800 0.200 0.000 2.319 11 Q HA 0.429 4.768 4.340 -0.001 0.000 0.202 11 Q C 0.853 176.817 176.000 -0.059 0.000 0.896 11 Q CA -0.007 55.882 55.803 0.143 0.000 0.942 11 Q CB 0.709 29.605 28.738 0.263 0.000 1.083 11 Q HN 0.283 nan 8.270 nan 0.000 0.510 12 L N -1.591 119.591 121.223 -0.068 0.000 2.808 12 L HA 0.544 4.883 4.340 -0.001 0.000 0.222 12 L C 0.941 177.791 176.870 -0.034 0.000 2.023 12 L CA -0.683 54.012 54.840 -0.241 0.000 2.647 12 L CB -0.137 41.710 42.059 -0.353 0.000 2.689 12 L HN 0.052 nan 8.230 nan 0.000 0.616 13 G N -0.801 107.972 108.800 -0.046 0.000 2.543 13 G HA2 0.558 4.517 3.960 -0.001 0.000 0.267 13 G HA3 0.558 4.517 3.960 -0.001 0.000 0.267 13 G C -0.562 174.300 174.900 -0.063 0.000 1.406 13 G CA 0.000 45.089 45.100 -0.020 0.000 1.048 13 G HN 0.623 nan 8.290 nan 0.000 0.548 14 A N -1.658 121.124 122.820 -0.065 0.000 2.386 14 A HA 0.484 4.803 4.320 -0.001 0.000 0.246 14 A C -0.174 177.309 177.584 -0.168 0.000 1.089 14 A CA -0.066 51.915 52.037 -0.092 0.000 0.790 14 A CB 0.408 19.370 19.000 -0.065 0.000 1.042 14 A HN 0.852 nan 8.150 nan 0.000 0.497 15 V N 2.909 122.702 119.914 -0.201 0.000 2.334 15 V HA 0.263 4.382 4.120 -0.001 0.000 0.281 15 V C -0.538 175.467 176.094 -0.147 0.000 1.016 15 V CA -0.420 61.732 62.300 -0.247 0.000 0.832 15 V CB 0.873 32.470 31.823 -0.376 0.000 0.999 15 V HN 0.589 nan 8.190 nan 0.000 0.439 16 I N 5.765 126.256 120.570 -0.131 0.000 2.321 16 I HA 0.338 4.507 4.170 -0.001 0.000 0.291 16 I C 0.168 176.234 176.117 -0.086 0.000 0.998 16 I CA -0.627 60.612 61.300 -0.102 0.000 1.227 16 I CB 1.611 39.541 38.000 -0.116 0.000 1.368 16 I HN 0.225 nan 8.210 nan 0.000 0.466 17 V N 6.310 126.188 119.914 -0.060 0.000 2.455 17 V HA 0.154 4.273 4.120 -0.001 0.000 0.273 17 V C 0.386 176.457 176.094 -0.038 0.000 1.045 17 V CA -0.213 62.066 62.300 -0.034 0.000 0.976 17 V CB 0.567 32.384 31.823 -0.010 0.000 0.993 17 V HN 0.888 nan 8.190 nan 0.000 0.475 18 D N 5.218 125.606 120.400 -0.020 0.000 3.187 18 D HA -0.117 4.522 4.640 -0.001 0.000 0.244 18 D C -1.603 174.664 176.300 -0.056 0.000 1.114 18 D CA 0.359 54.354 54.000 -0.007 0.000 0.920 18 D CB 0.057 40.854 40.800 -0.005 0.000 0.970 18 D HN 0.434 nan 8.370 nan 0.000 0.418 19 P HA -0.128 nan 4.420 nan 0.000 0.216 19 P C 1.233 178.299 177.300 -0.390 0.000 1.153 19 P CA 1.182 64.097 63.100 -0.308 0.000 0.848 19 P CB -0.077 31.324 31.700 -0.499 0.000 0.787 20 Y N -1.256 119.046 120.300 0.003 0.000 2.511 20 Y HA 0.332 4.881 4.550 -0.001 0.000 0.279 20 Y C 1.971 177.858 175.900 -0.022 0.000 1.157 20 Y CA 0.648 58.753 58.100 0.008 0.000 1.300 20 Y CB -0.706 37.776 38.460 0.037 0.000 1.052 20 Y HN 0.032 nan 8.280 nan 0.000 0.529 21 G N 0.254 109.091 108.800 0.061 0.000 2.162 21 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.260 21 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.260 21 G C 0.874 175.760 174.900 -0.023 0.000 0.976 21 G CA 0.665 45.769 45.100 0.006 0.000 0.655 21 G HN 0.426 nan 8.290 nan 0.000 0.533 22 N N 0.025 118.716 118.700 -0.015 0.000 2.197 22 N HA 0.449 5.188 4.740 -0.001 0.000 0.201 22 N C 0.657 176.051 175.510 -0.193 0.000 1.148 22 N CA 0.811 53.780 53.050 -0.135 0.000 0.883 22 N CB 1.044 39.417 38.487 -0.189 0.000 1.012 22 N HN 0.996 nan 8.380 nan 0.000 0.507 23 A N 1.459 124.226 122.820 -0.088 0.000 2.984 23 A HA 0.402 4.721 4.320 -0.001 0.000 0.320 23 A C -2.050 175.516 177.584 -0.030 0.000 1.142 23 A CA -0.941 51.016 52.037 -0.132 0.000 0.772 23 A CB 1.185 20.213 19.000 0.046 0.000 1.195 23 A HN -0.181 nan 8.150 nan 0.000 0.459 24 P HA -0.047 nan 4.420 nan 0.000 0.230 24 P C 0.552 177.867 177.300 0.025 0.000 1.158 24 P CA 0.781 63.888 63.100 0.011 0.000 0.769 24 P CB 0.211 31.922 31.700 0.018 0.000 0.807 25 L N 0.183 121.424 121.223 0.030 0.000 2.912 25 L HA 0.226 4.566 4.340 -0.001 0.000 0.240 25 L C 0.734 177.668 176.870 0.105 0.000 1.262 25 L CA -0.089 54.787 54.840 0.059 0.000 1.058 25 L CB -0.462 41.632 42.059 0.059 0.000 1.383 25 L HN 0.044 nan 8.230 nan 0.000 0.512 26 T N -2.930 111.694 114.554 0.117 0.000 2.896 26 T HA 0.879 5.228 4.350 -0.001 0.000 0.297 26 T C -0.551 174.196 174.700 0.078 0.000 1.108 26 T CA -0.499 61.697 62.100 0.159 0.000 1.004 26 T CB 3.096 72.125 68.868 0.269 0.000 1.159 26 T HN 0.086 nan 8.240 nan 0.000 0.499 27 A N 0.742 123.593 122.820 0.051 0.000 2.567 27 A HA 0.907 5.226 4.320 -0.001 0.000 0.289 27 A C -1.998 175.547 177.584 -0.065 0.000 1.177 27 A CA -0.919 51.109 52.037 -0.016 0.000 0.694 27 A CB 1.567 20.552 19.000 -0.024 0.000 1.292 27 A HN 1.250 nan 8.150 nan 0.000 0.425 28 L N -0.014 121.145 121.223 -0.107 0.000 2.464 28 L HA 0.657 4.997 4.340 -0.001 0.000 0.266 28 L C -1.404 175.373 176.870 -0.155 0.000 0.965 28 L CA -0.357 54.403 54.840 -0.134 0.000 0.833 28 L CB 2.251 44.225 42.059 -0.143 0.000 1.296 28 L HN 0.493 nan 8.230 nan 0.000 0.405 29 V N 3.538 123.355 119.914 -0.162 0.000 2.368 29 V HA 0.251 4.370 4.120 -0.001 0.000 0.266 29 V C -0.089 175.915 176.094 -0.149 0.000 1.045 29 V CA -0.559 61.616 62.300 -0.209 0.000 0.899 29 V CB 0.963 32.645 31.823 -0.235 0.000 1.006 29 V HN 0.773 nan 8.190 nan 0.000 0.470 30 D N 3.194 123.516 120.400 -0.129 0.000 2.455 30 D HA 0.067 4.707 4.640 -0.001 0.000 0.241 30 D C 0.786 177.045 176.300 -0.069 0.000 1.138 30 D CA -0.193 53.760 54.000 -0.078 0.000 0.877 30 D CB 1.192 41.956 40.800 -0.059 0.000 1.187 30 D HN 0.299 nan 8.370 nan 0.000 0.451 31 L N 2.868 124.068 121.223 -0.038 0.000 2.156 31 L HA -0.002 4.337 4.340 -0.001 0.000 0.208 31 L C 0.851 177.771 176.870 0.083 0.000 1.095 31 L CA 1.134 55.963 54.840 -0.019 0.000 0.770 31 L CB -0.972 41.084 42.059 -0.006 0.000 0.914 31 L HN 0.729 nan 8.230 nan 0.000 0.439 32 D N -0.401 120.034 120.400 0.059 0.000 2.686 32 D HA -0.257 4.382 4.640 -0.001 0.000 0.235 32 D C 0.751 177.061 176.300 0.018 0.000 1.160 32 D CA 0.843 54.885 54.000 0.070 0.000 0.645 32 D CB -0.995 39.882 40.800 0.128 0.000 1.039 32 D HN 0.387 nan 8.370 nan 0.000 0.423 33 S N -1.802 113.893 115.700 -0.008 0.000 3.127 33 S HA -0.285 4.184 4.470 -0.001 0.000 0.281 33 S C 0.368 174.902 174.600 -0.110 0.000 1.293 33 S CA 0.888 59.051 58.200 -0.062 0.000 1.156 33 S CB -1.283 61.863 63.200 -0.091 0.000 1.389 33 S HN 0.713 nan 8.310 nan 0.000 0.672 34 H N 0.393 119.453 119.070 -0.016 0.000 2.764 34 H HA 0.315 4.870 4.556 -0.001 0.000 0.341 34 H C 0.282 175.606 175.328 -0.008 0.000 1.072 34 H CA 0.340 56.385 56.048 -0.006 0.000 1.444 34 H CB 0.726 30.469 29.762 -0.031 0.000 1.458 34 H HN 0.123 nan 8.280 nan 0.000 0.572 35 V N 6.529 126.523 119.914 0.134 0.000 2.350 35 V HA 0.238 4.358 4.120 -0.001 0.000 0.276 35 V C 0.692 176.864 176.094 0.130 0.000 1.028 35 V CA -0.298 62.059 62.300 0.095 0.000 0.860 35 V CB 0.383 32.248 31.823 0.071 0.000 0.990 35 V HN 0.549 nan 8.190 nan 0.000 0.453 36 I N 2.859 123.486 120.570 0.096 0.000 3.074 36 I HA 1.023 5.193 4.170 -0.001 0.000 0.310 36 I C -0.269 175.920 176.117 0.121 0.000 1.153 36 I CA -0.443 60.940 61.300 0.138 0.000 0.993 36 I CB 2.747 40.747 38.000 -0.001 0.000 1.237 36 I HN 0.602 nan 8.210 nan 0.000 0.443 37 S N 0.303 116.108 115.700 0.174 0.000 2.727 37 S HA 0.452 4.921 4.470 -0.001 0.000 0.278 37 S C -0.900 173.793 174.600 0.156 0.000 1.186 37 S CA -0.553 57.725 58.200 0.130 0.000 0.836 37 S CB 1.152 64.411 63.200 0.098 0.000 1.186 37 S HN 0.834 nan 8.310 nan 0.000 0.499 38 D N -0.135 120.332 120.400 0.111 0.000 2.701 38 D HA -0.103 4.537 4.640 -0.001 0.000 0.235 38 D C -0.352 176.027 176.300 0.131 0.000 1.155 38 D CA 0.689 54.750 54.000 0.101 0.000 0.649 38 D CB -1.727 39.123 40.800 0.082 0.000 1.050 38 D HN 0.538 nan 8.370 nan 0.000 0.425 39 V N 0.215 120.211 119.914 0.136 0.000 2.555 39 V HA 0.251 4.370 4.120 -0.001 0.000 0.286 39 V C 0.757 176.911 176.094 0.100 0.000 1.044 39 V CA 0.159 62.548 62.300 0.149 0.000 1.026 39 V CB 1.759 33.648 31.823 0.109 0.000 0.981 39 V HN 0.109 nan 8.190 nan 0.000 0.480 40 K N 3.695 124.142 120.400 0.079 0.000 2.513 40 K HA 0.685 5.005 4.320 -0.001 0.000 0.251 40 K C -1.975 174.578 176.600 -0.077 0.000 0.939 40 K CA -0.509 55.775 56.287 -0.005 0.000 0.793 40 K CB 2.378 34.882 32.500 0.007 0.000 1.241 40 K HN 0.458 nan 8.250 nan 0.000 0.431 41 V N 2.414 122.153 119.914 -0.291 0.000 2.555 41 V HA 0.507 4.626 4.120 -0.001 0.000 0.302 41 V C -0.676 175.150 176.094 -0.447 0.000 1.038 41 V CA -0.610 61.456 62.300 -0.390 0.000 0.887 41 V CB 2.060 33.533 31.823 -0.583 0.000 0.991 41 V HN 0.855 nan 8.190 nan 0.000 0.434 42 T N 3.483 117.876 114.554 -0.269 0.000 2.881 42 T HA 0.493 4.842 4.350 -0.001 0.000 0.291 42 T C -0.654 173.851 174.700 -0.325 0.000 0.990 42 T CA -0.378 61.562 62.100 -0.266 0.000 0.976 42 T CB 1.559 70.283 68.868 -0.239 0.000 0.970 42 T HN 0.327 nan 8.240 nan 0.000 0.438 43 V N 5.301 125.093 119.914 -0.204 0.000 2.347 43 V HA 0.308 4.427 4.120 -0.001 0.000 0.280 43 V C 0.153 176.195 176.094 -0.087 0.000 1.021 43 V CA -0.957 61.270 62.300 -0.122 0.000 0.847 43 V CB 0.454 32.289 31.823 0.021 0.000 0.990 43 V HN 0.822 nan 8.190 nan 0.000 0.444 44 H N 2.634 121.797 119.070 0.156 0.000 2.629 44 H HA 0.264 4.820 4.556 -0.001 0.000 0.357 44 H C 0.840 176.322 175.328 0.256 0.000 1.121 44 H CA 0.338 56.485 56.048 0.164 0.000 1.406 44 H CB 1.256 31.098 29.762 0.133 0.000 1.456 44 H HN 0.787 nan 8.280 nan 0.000 0.579 45 G N 1.339 110.343 108.800 0.341 0.000 2.484 45 G HA2 0.032 3.991 3.960 -0.001 0.000 0.235 45 G HA3 0.032 3.991 3.960 -0.001 0.000 0.235 45 G C 0.098 175.114 174.900 0.193 0.000 1.282 45 G CA -0.454 44.837 45.100 0.318 0.000 0.857 45 G HN 0.569 nan 8.290 nan 0.000 0.571 46 K N 2.103 122.440 120.400 -0.104 0.000 2.316 46 K HA 0.491 4.811 4.320 -0.001 0.000 0.289 46 K C 1.129 177.587 176.600 -0.236 0.000 1.070 46 K CA 0.391 56.367 56.287 -0.518 0.000 0.928 46 K CB -0.066 31.416 32.500 -1.698 0.000 1.039 46 K HN 1.157 nan 8.250 nan 0.000 0.480 47 G N 4.094 112.850 108.800 -0.073 0.000 2.598 47 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.269 47 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.269 47 G C 0.410 175.307 174.900 -0.006 0.000 1.289 47 G CA 0.461 45.543 45.100 -0.030 0.000 0.926 47 G HN 0.744 nan 8.290 nan 0.000 0.567 48 E N 0.380 120.579 120.200 -0.003 0.000 2.012 48 E HA -0.058 4.292 4.350 -0.001 0.000 0.197 48 E C 2.314 178.931 176.600 0.028 0.000 1.007 48 E CA 1.989 58.397 56.400 0.014 0.000 0.816 48 E CB -0.142 29.564 29.700 0.011 0.000 0.762 48 E HN 0.594 nan 8.360 nan 0.000 0.451 49 K N 0.578 120.996 120.400 0.029 0.000 2.387 49 K HA 0.209 4.528 4.320 -0.001 0.000 0.198 49 K C 0.533 177.175 176.600 0.070 0.000 1.022 49 K CA 0.112 56.429 56.287 0.050 0.000 1.128 49 K CB 0.716 33.246 32.500 0.050 0.000 0.853 49 K HN 0.087 nan 8.250 nan 0.000 0.523 50 G N 1.336 110.174 108.800 0.063 0.000 2.321 50 G HA2 0.057 4.017 3.960 -0.001 0.000 0.237 50 G HA3 0.057 4.017 3.960 -0.001 0.000 0.237 50 G C 0.056 175.051 174.900 0.159 0.000 1.282 50 G CA -0.372 44.794 45.100 0.109 0.000 0.886 50 G HN -0.021 nan 8.290 nan 0.000 0.528 51 V N 2.732 122.765 119.914 0.198 0.000 2.530 51 V HA 0.135 4.254 4.120 -0.001 0.000 0.282 51 V C 0.712 176.904 176.094 0.162 0.000 1.048 51 V CA -0.297 62.097 62.300 0.157 0.000 0.997 51 V CB 1.294 33.194 31.823 0.129 0.000 0.987 51 V HN 0.882 nan 8.190 nan 0.000 0.477 52 E N 5.056 125.337 120.200 0.135 0.000 2.283 52 E HA 0.472 4.821 4.350 -0.001 0.000 0.278 52 E C -1.058 175.598 176.600 0.092 0.000 1.027 52 E CA -0.530 55.946 56.400 0.127 0.000 0.843 52 E CB 0.997 30.777 29.700 0.133 0.000 1.062 52 E HN 0.611 nan 8.360 nan 0.000 0.401 53 I N 3.178 123.797 120.570 0.082 0.000 2.406 53 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 53 I C -0.361 175.836 176.117 0.132 0.000 0.999 53 I CA -0.578 60.802 61.300 0.134 0.000 1.124 53 I CB 1.915 40.013 38.000 0.164 0.000 1.289 53 I HN 0.352 nan 8.210 nan 0.000 0.441 54 S N 5.852 121.650 115.700 0.164 0.000 2.548 54 S HA 0.790 5.260 4.470 -0.001 0.000 0.276 54 S C -1.504 173.188 174.600 0.155 0.000 1.129 54 S CA -0.439 57.780 58.200 0.033 0.000 0.931 54 S CB 1.200 64.400 63.200 0.000 0.000 1.068 54 S HN 0.502 nan 8.310 nan 0.000 0.480 55 Y N 1.276 121.635 120.300 0.098 0.000 2.592 55 Y HA 0.755 5.304 4.550 -0.001 0.000 0.334 55 Y C -3.242 172.721 175.900 0.106 0.000 1.136 55 Y CA -2.297 55.867 58.100 0.106 0.000 1.042 55 Y CB 0.605 39.163 38.460 0.164 0.000 1.325 55 Y HN 0.404 nan 8.280 nan 0.000 0.457 56 P HA 0.382 nan 4.420 nan 0.000 0.281 56 P C -1.063 176.422 177.300 0.309 0.000 1.249 56 P CA -0.445 62.765 63.100 0.185 0.000 0.810 56 P CB 2.443 34.220 31.700 0.128 0.000 1.008 57 V N 2.092 122.144 119.914 0.230 0.000 2.444 57 V HA 0.510 4.629 4.120 -0.001 0.000 0.294 57 V C 0.986 177.175 176.094 0.159 0.000 1.022 57 V CA -0.447 61.998 62.300 0.241 0.000 0.850 57 V CB 1.319 33.246 31.823 0.174 0.000 0.992 57 V HN 0.800 nan 8.190 nan 0.000 0.426 58 G N 2.384 111.277 108.800 0.155 0.000 2.599 58 G HA2 0.280 4.239 3.960 -0.001 0.000 0.264 58 G HA3 0.280 4.239 3.960 -0.001 0.000 0.264 58 G C 0.550 175.492 174.900 0.069 0.000 1.200 58 G CA -0.194 44.962 45.100 0.093 0.000 0.896 58 G HN 0.568 nan 8.290 nan 0.000 0.536 59 Q N -0.150 119.677 119.800 0.044 0.000 2.050 59 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 59 Q C 2.432 178.436 176.000 0.007 0.000 0.980 59 Q CA 1.581 57.400 55.803 0.028 0.000 0.840 59 Q CB -0.303 28.448 28.738 0.021 0.000 0.898 59 Q HN 0.814 nan 8.270 nan 0.000 0.424 60 E N 0.021 120.218 120.200 -0.006 0.000 2.130 60 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 60 E C 2.089 178.639 176.600 -0.083 0.000 0.998 60 E CA 1.273 57.650 56.400 -0.039 0.000 0.806 60 E CB 0.061 29.736 29.700 -0.042 0.000 0.738 60 E HN 0.194 nan 8.360 nan 0.000 0.459 61 S N 0.681 116.353 115.700 -0.047 0.000 2.357 61 S HA -0.075 4.395 4.470 -0.001 0.000 0.221 61 S C 2.037 176.602 174.600 -0.059 0.000 1.031 61 S CA 0.613 58.754 58.200 -0.098 0.000 0.982 61 S CB -0.131 63.169 63.200 0.167 0.000 0.853 61 S HN 0.182 nan 8.310 nan 0.000 0.458 62 L N 1.240 122.483 121.223 0.033 0.000 2.042 62 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 62 L C 2.426 179.307 176.870 0.019 0.000 1.076 62 L CA 1.365 56.235 54.840 0.050 0.000 0.749 62 L CB -0.509 41.569 42.059 0.033 0.000 0.893 62 L HN 0.260 nan 8.230 nan 0.000 0.432 63 K N -0.665 119.725 120.400 -0.016 0.000 2.057 63 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 63 K C 2.099 178.672 176.600 -0.044 0.000 1.049 63 K CA 1.800 58.074 56.287 -0.022 0.000 0.931 63 K CB -0.302 32.182 32.500 -0.025 0.000 0.714 63 K HN 0.261 nan 8.250 nan 0.000 0.440 64 T N 0.283 114.754 114.554 -0.138 0.000 2.777 64 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 64 T C 1.311 175.953 174.700 -0.097 0.000 1.040 64 T CA 1.274 63.253 62.100 -0.202 0.000 1.141 64 T CB -0.200 68.411 68.868 -0.430 0.000 0.868 64 T HN 0.176 nan 8.240 nan 0.000 0.444 65 Y N 0.796 121.158 120.300 0.103 0.000 2.500 65 Y HA 0.260 4.810 4.550 -0.001 0.000 0.270 65 Y C 1.010 176.941 175.900 0.052 0.000 1.134 65 Y CA -1.097 57.077 58.100 0.124 0.000 1.293 65 Y CB -0.503 38.022 38.460 0.109 0.000 1.063 65 Y HN 0.141 nan 8.280 nan 0.000 0.534 66 D N 0.218 120.703 120.400 0.141 0.000 2.686 66 D HA -0.030 4.609 4.640 -0.001 0.000 0.235 66 D C 0.197 176.532 176.300 0.057 0.000 1.160 66 D CA 1.512 55.555 54.000 0.073 0.000 0.645 66 D CB -0.981 39.850 40.800 0.052 0.000 1.039 66 D HN 0.647 nan 8.370 nan 0.000 0.423 67 G N -2.328 106.515 108.800 0.073 0.000 2.321 67 G HA2 0.390 4.350 3.960 -0.001 0.000 0.298 67 G HA3 0.390 4.350 3.960 -0.001 0.000 0.298 67 G C -1.207 173.711 174.900 0.029 0.000 1.385 67 G CA -0.296 44.814 45.100 0.017 0.000 0.856 67 G HN 0.498 nan 8.290 nan 0.000 0.584 68 V N 2.108 121.990 119.914 -0.053 0.000 2.406 68 V HA 0.481 4.600 4.120 -0.001 0.000 0.272 68 V C -1.914 174.114 176.094 -0.110 0.000 1.043 68 V CA -1.313 60.950 62.300 -0.061 0.000 0.915 68 V CB 1.410 33.184 31.823 -0.082 0.000 0.988 68 V HN 0.570 nan 8.190 nan 0.000 0.466 69 P HA 0.386 nan 4.420 nan 0.000 0.282 69 P C -0.669 176.512 177.300 -0.200 0.000 1.262 69 P CA -0.080 62.779 63.100 -0.402 0.000 0.773 69 P CB 0.638 31.750 31.700 -0.979 0.000 0.879 70 I N 4.673 125.216 120.570 -0.045 0.000 2.354 70 I HA 0.377 4.546 4.170 -0.001 0.000 0.286 70 I C -0.127 176.143 176.117 0.256 0.000 1.007 70 I CA -0.725 60.664 61.300 0.150 0.000 1.167 70 I CB 0.429 38.477 38.000 0.080 0.000 1.320 70 I HN 0.250 nan 8.210 nan 0.000 0.458 71 F N 5.400 125.504 119.950 0.256 0.000 2.508 71 F HA 0.770 5.296 4.527 -0.001 0.000 0.325 71 F C 0.763 176.706 175.800 0.239 0.000 1.090 71 F CA -0.311 57.828 58.000 0.232 0.000 0.945 71 F CB 2.021 41.125 39.000 0.173 0.000 1.156 71 F HN 0.589 nan 8.300 nan 0.000 0.463 72 G N 4.688 112.950 108.800 -0.898 0.000 2.138 72 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.193 72 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.193 72 G C -0.413 174.266 174.900 -0.369 0.000 0.998 72 G CA -0.153 44.505 45.100 -0.737 0.000 0.668 72 G HN 0.773 nan 8.290 nan 0.000 0.516 73 L N -0.158 120.947 121.223 -0.197 0.000 2.464 73 L HA 0.475 4.814 4.340 -0.001 0.000 0.264 73 L C 0.942 177.733 176.870 -0.131 0.000 1.199 73 L CA -0.729 54.069 54.840 -0.069 0.000 0.818 73 L CB 0.244 42.336 42.059 0.054 0.000 1.102 73 L HN 0.127 nan 8.230 nan 0.000 0.473 74 Y N -0.118 120.232 120.300 0.083 0.000 2.335 74 Y HA 0.217 4.767 4.550 -0.001 0.000 0.323 74 Y C 0.430 176.376 175.900 0.076 0.000 1.224 74 Y CA -0.646 57.476 58.100 0.036 0.000 1.241 74 Y CB 0.922 39.312 38.460 -0.116 0.000 1.235 74 Y HN 0.492 nan 8.280 nan 0.000 0.492 75 Q N 1.390 121.296 119.800 0.177 0.000 2.373 75 Q HA 0.213 4.553 4.340 -0.001 0.000 0.255 75 Q C -0.296 175.787 176.000 0.138 0.000 0.980 75 Q CA -0.905 54.951 55.803 0.088 0.000 0.882 75 Q CB 0.665 29.374 28.738 -0.048 0.000 1.249 75 Q HN 0.623 nan 8.270 nan 0.000 0.438 76 K N 0.415 120.879 120.400 0.108 0.000 3.148 76 K HA -0.213 4.106 4.320 -0.001 0.000 0.267 76 K C -1.807 174.931 176.600 0.231 0.000 0.996 76 K CA 0.800 57.152 56.287 0.110 0.000 0.737 76 K CB -1.274 31.247 32.500 0.036 0.000 1.308 76 K HN 0.588 nan 8.250 nan 0.000 0.470 77 F N -0.768 119.213 119.950 0.053 0.000 2.619 77 F HA 0.578 5.105 4.527 -0.001 0.000 0.308 77 F C -0.728 175.075 175.800 0.003 0.000 1.097 77 F CA -0.596 57.426 58.000 0.036 0.000 0.953 77 F CB 1.477 40.504 39.000 0.045 0.000 1.287 77 F HN -0.024 nan 8.300 nan 0.000 0.446 78 A N 4.842 127.081 122.820 -0.968 0.000 3.004 78 A HA 0.291 4.611 4.320 -0.001 0.000 0.286 78 A C -0.236 176.828 177.584 -0.866 0.000 1.632 78 A CA -0.495 50.978 52.037 -0.940 0.000 1.339 78 A CB -1.159 17.371 19.000 -0.783 0.000 1.136 78 A HN 0.652 nan 8.150 nan 0.000 0.577 79 N N 1.707 120.219 118.700 -0.314 0.000 2.454 79 N HA 0.064 4.803 4.740 -0.001 0.000 0.254 79 N C -0.377 175.154 175.510 0.034 0.000 1.228 79 N CA 0.578 53.696 53.050 0.114 0.000 0.900 79 N CB 0.807 39.439 38.487 0.243 0.000 1.089 79 N HN 0.473 nan 8.380 nan 0.000 0.449 80 K N 1.667 122.175 120.400 0.180 0.000 2.339 80 K HA 0.445 4.764 4.320 -0.001 0.000 0.264 80 K C -1.016 175.738 176.600 0.256 0.000 0.986 80 K CA -0.582 55.832 56.287 0.212 0.000 0.866 80 K CB 1.648 34.302 32.500 0.256 0.000 1.103 80 K HN 0.203 nan 8.250 nan 0.000 0.441 81 V N 2.145 122.164 119.914 0.176 0.000 2.656 81 V HA 0.349 4.468 4.120 -0.001 0.000 0.307 81 V C -0.334 175.811 176.094 0.084 0.000 1.051 81 V CA -0.753 61.599 62.300 0.085 0.000 0.893 81 V CB 2.175 34.087 31.823 0.149 0.000 0.999 81 V HN 0.701 nan 8.190 nan 0.000 0.426 82 T N 3.881 118.423 114.554 -0.020 0.000 2.786 82 T HA 0.616 4.965 4.350 -0.001 0.000 0.283 82 T C -0.575 174.137 174.700 0.020 0.000 0.992 82 T CA -0.332 61.773 62.100 0.008 0.000 0.954 82 T CB 1.494 70.390 68.868 0.046 0.000 0.934 82 T HN 0.378 nan 8.240 nan 0.000 0.440 83 V N 4.107 124.074 119.914 0.088 0.000 2.448 83 V HA 0.494 4.613 4.120 -0.001 0.000 0.295 83 V C -0.221 176.049 176.094 0.294 0.000 1.025 83 V CA -0.871 61.542 62.300 0.188 0.000 0.859 83 V CB 1.796 33.793 31.823 0.290 0.000 0.988 83 V HN 0.844 nan 8.190 nan 0.000 0.431 84 E N 4.164 124.517 120.200 0.255 0.000 2.222 84 E HA 0.661 5.011 4.350 -0.001 0.000 0.267 84 E C -1.186 175.630 176.600 0.359 0.000 0.884 84 E CA -0.567 55.946 56.400 0.189 0.000 0.764 84 E CB 2.278 31.997 29.700 0.032 0.000 1.169 84 E HN 0.734 nan 8.360 nan 0.000 0.413 85 W N 1.155 122.446 121.300 -0.015 0.000 3.003 85 W HA 0.639 5.298 4.660 -0.001 0.000 0.362 85 W C -1.518 175.001 176.519 -0.001 0.000 1.213 85 W CA -1.164 56.179 57.345 -0.003 0.000 1.157 85 W CB 0.904 30.367 29.460 0.005 0.000 1.493 85 W HN 0.168 nan 8.180 nan 0.000 0.589 86 K N 1.443 121.967 120.400 0.206 0.000 2.292 86 K HA 0.396 4.715 4.320 -0.001 0.000 0.257 86 K C -1.410 175.327 176.600 0.229 0.000 0.940 86 K CA -0.526 55.808 56.287 0.077 0.000 0.811 86 K CB 1.862 34.401 32.500 0.065 0.000 1.120 86 K HN 0.567 nan 8.250 nan 0.000 0.428 87 E N 3.857 124.145 120.200 0.146 0.000 2.294 87 E HA 0.173 4.523 4.350 -0.001 0.000 0.272 87 E C -1.118 175.555 176.600 0.122 0.000 0.896 87 E CA -0.436 56.097 56.400 0.222 0.000 0.802 87 E CB 0.613 30.554 29.700 0.401 0.000 1.267 87 E HN 0.719 nan 8.360 nan 0.000 0.406 88 N N 3.138 121.902 118.700 0.107 0.000 2.758 88 N HA -0.221 4.519 4.740 -0.001 0.000 0.248 88 N C 0.659 176.195 175.510 0.043 0.000 1.076 88 N CA 1.323 54.415 53.050 0.070 0.000 0.696 88 N CB -1.417 37.112 38.487 0.071 0.000 0.979 88 N HN 1.001 nan 8.380 nan 0.000 0.550 89 G N -0.608 108.217 108.800 0.040 0.000 2.302 89 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.263 89 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.263 89 G C 0.123 175.022 174.900 -0.000 0.000 0.995 89 G CA 1.270 46.382 45.100 0.020 0.000 0.622 89 G HN 0.690 nan 8.290 nan 0.000 0.538 90 K N 0.570 120.964 120.400 -0.010 0.000 2.174 90 K HA 0.577 4.897 4.320 -0.001 0.000 0.275 90 K C 0.220 176.757 176.600 -0.106 0.000 1.015 90 K CA -0.679 55.579 56.287 -0.049 0.000 0.933 90 K CB 1.209 33.682 32.500 -0.045 0.000 1.025 90 K HN -0.009 nan 8.250 nan 0.000 0.463 91 V N 6.120 125.955 119.914 -0.132 0.000 2.488 91 V HA 0.200 4.319 4.120 -0.001 0.000 0.277 91 V C 0.122 176.018 176.094 -0.331 0.000 1.046 91 V CA -0.037 62.144 62.300 -0.198 0.000 0.986 91 V CB 1.112 32.852 31.823 -0.139 0.000 0.989 91 V HN 0.786 nan 8.190 nan 0.000 0.475 92 M N 5.342 124.595 119.600 -0.577 0.000 2.644 92 M HA 0.643 5.122 4.480 -0.001 0.000 0.304 92 M C -0.811 174.934 176.300 -0.925 0.000 1.215 92 M CA -0.848 53.896 55.300 -0.926 0.000 0.871 92 M CB 2.264 33.828 32.600 -1.728 0.000 1.740 92 M HN 0.495 nan 8.290 nan 0.000 0.464 93 K N 1.280 121.212 120.400 -0.780 0.000 2.561 93 K HA 0.449 4.768 4.320 -0.001 0.000 0.254 93 K C -2.246 174.212 176.600 -0.237 0.000 0.942 93 K CA -0.350 55.702 56.287 -0.391 0.000 0.818 93 K CB 2.245 34.611 32.500 -0.223 0.000 1.306 93 K HN 0.667 nan 8.250 nan 0.000 0.435 94 D N 1.476 121.835 120.400 -0.068 0.000 2.575 94 D HA 0.384 5.024 4.640 -0.001 0.000 0.236 94 D C -1.465 174.580 176.300 -0.424 0.000 1.075 94 D CA -0.188 53.657 54.000 -0.257 0.000 0.860 94 D CB 1.932 42.511 40.800 -0.367 0.000 1.475 94 D HN 0.339 nan 8.370 nan 0.000 0.474 95 D N 1.282 121.416 120.400 -0.445 0.000 2.408 95 D HA 0.288 4.927 4.640 -0.001 0.000 0.243 95 D C -0.704 175.409 176.300 -0.312 0.000 1.075 95 D CA -0.197 53.638 54.000 -0.275 0.000 0.832 95 D CB 0.954 41.696 40.800 -0.097 0.000 1.162 95 D HN 0.203 nan 8.370 nan 0.000 0.515 96 Y N 0.045 120.378 120.300 0.055 0.000 2.446 96 Y HA 0.399 4.948 4.550 -0.001 0.000 0.345 96 Y C 0.239 176.144 175.900 0.009 0.000 0.984 96 Y CA -1.142 56.976 58.100 0.031 0.000 1.058 96 Y CB 1.689 40.165 38.460 0.026 0.000 1.220 96 Y HN 0.001 nan 8.280 nan 0.000 0.455 97 V N 3.971 123.976 119.914 0.152 0.000 2.318 97 V HA 0.327 4.447 4.120 -0.001 0.000 0.271 97 V C -0.484 175.582 176.094 -0.047 0.000 1.030 97 V CA -0.831 61.462 62.300 -0.011 0.000 0.844 97 V CB 0.717 32.489 31.823 -0.085 0.000 1.015 97 V HN 0.537 nan 8.190 nan 0.000 0.460 98 V N 5.164 125.034 119.914 -0.072 0.000 2.294 98 V HA 0.320 4.439 4.120 -0.001 0.000 0.272 98 V C -0.026 176.014 176.094 -0.090 0.000 1.027 98 V CA -0.667 61.614 62.300 -0.033 0.000 0.823 98 V CB 0.195 32.030 31.823 0.020 0.000 1.030 98 V HN 0.872 nan 8.190 nan 0.000 0.457 99 H N 2.476 121.540 119.070 -0.010 0.000 2.722 99 H HA 0.466 5.021 4.556 -0.001 0.000 0.328 99 H C 0.873 176.206 175.328 0.008 0.000 1.067 99 H CA 0.353 56.392 56.048 -0.015 0.000 1.447 99 H CB 0.888 30.629 29.762 -0.034 0.000 1.469 99 H HN 0.764 nan 8.280 nan 0.000 0.544 100 T N -0.286 114.355 114.554 0.146 0.000 2.949 100 T HA 0.551 4.901 4.350 -0.001 0.000 0.287 100 T C 0.428 175.170 174.700 0.070 0.000 1.034 100 T CA -1.021 61.138 62.100 0.099 0.000 1.018 100 T CB 2.042 70.974 68.868 0.107 0.000 1.135 100 T HN 0.470 nan 8.240 nan 0.000 0.532 101 S N -0.827 114.888 115.700 0.025 0.000 2.713 101 S HA 0.789 5.258 4.470 -0.001 0.000 0.296 101 S C 0.008 174.583 174.600 -0.042 0.000 1.114 101 S CA -0.434 57.759 58.200 -0.011 0.000 0.997 101 S CB 0.398 63.580 63.200 -0.030 0.000 1.249 101 S HN 1.171 nan 8.310 nan 0.000 0.534 102 A N 0.750 123.519 122.820 -0.084 0.000 2.279 102 A HA 0.638 4.957 4.320 -0.001 0.000 0.303 102 A C -0.357 177.080 177.584 -0.246 0.000 1.108 102 A CA -0.556 51.390 52.037 -0.152 0.000 0.830 102 A CB -0.063 18.848 19.000 -0.147 0.000 1.106 102 A HN 0.736 nan 8.150 nan 0.000 0.493 103 I N 1.516 121.842 120.570 -0.406 0.000 2.416 103 I HA 0.210 4.379 4.170 -0.001 0.000 0.288 103 I C -0.566 175.191 176.117 -0.599 0.000 1.051 103 I CA -0.050 60.799 61.300 -0.752 0.000 1.375 103 I CB 1.126 38.454 38.000 -1.120 0.000 1.407 103 I HN 0.220 nan 8.210 nan 0.000 0.516 104 V N 6.311 125.932 119.914 -0.488 0.000 2.417 104 V HA 0.263 4.382 4.120 -0.001 0.000 0.291 104 V C -0.023 175.974 176.094 -0.162 0.000 1.024 104 V CA -0.718 61.431 62.300 -0.251 0.000 0.861 104 V CB 1.827 33.576 31.823 -0.124 0.000 0.985 104 V HN 0.650 nan 8.190 nan 0.000 0.436 105 N N 4.158 122.800 118.700 -0.097 0.000 2.457 105 N HA 0.250 4.989 4.740 -0.001 0.000 0.250 105 N C 0.503 176.034 175.510 0.036 0.000 0.982 105 N CA -0.226 52.872 53.050 0.081 0.000 0.941 105 N CB 0.825 39.426 38.487 0.190 0.000 1.120 105 N HN 0.547 nan 8.380 nan 0.000 0.505 106 N N 2.641 121.340 118.700 -0.001 0.000 2.398 106 N HA -0.031 4.708 4.740 -0.001 0.000 0.188 106 N C -0.743 174.428 175.510 -0.564 0.000 1.122 106 N CA 0.479 53.350 53.050 -0.298 0.000 0.866 106 N CB 0.333 38.560 38.487 -0.433 0.000 0.970 106 N HN 0.534 nan 8.380 nan 0.000 0.462 107 Y N 0.573 120.934 120.300 0.101 0.000 2.749 107 Y HA 0.464 5.013 4.550 -0.001 0.000 0.343 107 Y C -0.026 175.929 175.900 0.092 0.000 1.015 107 Y CA -0.413 57.746 58.100 0.099 0.000 1.270 107 Y CB 0.557 39.081 38.460 0.106 0.000 1.097 107 Y HN -0.275 nan 8.280 nan 0.000 0.571 108 M N 2.823 122.505 119.600 0.136 0.000 2.457 108 M HA 0.463 4.942 4.480 -0.001 0.000 0.300 108 M C -1.333 175.017 176.300 0.085 0.000 1.141 108 M CA -0.545 54.818 55.300 0.104 0.000 0.901 108 M CB 2.585 35.219 32.600 0.057 0.000 1.687 108 M HN 0.600 nan 8.290 nan 0.000 0.449 109 D N -0.364 120.086 120.400 0.083 0.000 2.895 109 D HA 0.227 4.867 4.640 -0.001 0.000 0.320 109 D C 0.190 176.521 176.300 0.053 0.000 1.249 109 D CA -0.709 53.330 54.000 0.064 0.000 0.997 109 D CB 0.163 41.008 40.800 0.076 0.000 1.430 109 D HN 0.583 nan 8.370 nan 0.000 0.558 110 N N 0.012 118.739 118.700 0.044 0.000 2.519 110 N HA -0.173 4.566 4.740 -0.001 0.000 0.186 110 N C 1.046 176.582 175.510 0.044 0.000 1.062 110 N CA 0.612 53.684 53.050 0.037 0.000 0.910 110 N CB -0.073 38.431 38.487 0.028 0.000 0.958 110 N HN 0.311 nan 8.380 nan 0.000 0.445 111 R N 0.381 120.917 120.500 0.061 0.000 2.200 111 R HA 0.155 4.494 4.340 -0.001 0.000 0.208 111 R C 0.381 176.720 176.300 0.065 0.000 1.033 111 R CA 0.049 56.193 56.100 0.073 0.000 1.000 111 R CB 0.111 30.479 30.300 0.112 0.000 0.906 111 R HN 0.057 nan 8.270 nan 0.000 0.462 112 S N 0.939 116.675 115.700 0.060 0.000 2.525 112 S HA 0.020 4.490 4.470 -0.001 0.000 0.285 112 S C 1.382 175.998 174.600 0.028 0.000 1.283 112 S CA -0.132 58.095 58.200 0.044 0.000 1.072 112 S CB 0.589 63.816 63.200 0.046 0.000 0.867 112 S HN 0.143 nan 8.310 nan 0.000 0.492 113 I N 2.098 122.678 120.570 0.017 0.000 2.277 113 I HA -0.067 4.102 4.170 -0.001 0.000 0.243 113 I C 1.223 177.342 176.117 0.004 0.000 1.094 113 I CA 0.607 61.914 61.300 0.011 0.000 1.393 113 I CB -0.053 37.952 38.000 0.009 0.000 1.078 113 I HN 0.669 nan 8.210 nan 0.000 0.417 114 S N -1.002 114.696 115.700 -0.003 0.000 2.727 114 S HA 0.162 4.632 4.470 -0.001 0.000 0.278 114 S C 0.158 174.754 174.600 -0.006 0.000 1.186 114 S CA -0.348 57.845 58.200 -0.011 0.000 0.836 114 S CB 1.136 64.322 63.200 -0.023 0.000 1.186 114 S HN 0.237 nan 8.310 nan 0.000 0.499 115 D N 0.551 120.941 120.400 -0.016 0.000 2.123 115 D HA 0.021 4.660 4.640 -0.001 0.000 0.200 115 D C 0.727 177.061 176.300 0.057 0.000 0.976 115 D CA 0.943 54.947 54.000 0.007 0.000 0.831 115 D CB -0.405 40.372 40.800 -0.037 0.000 0.974 115 D HN 0.515 nan 8.370 nan 0.000 0.469 116 L N 0.267 121.487 121.223 -0.004 0.000 2.352 116 L HA 0.313 4.652 4.340 -0.001 0.000 0.269 116 L C 0.500 177.352 176.870 -0.031 0.000 1.034 116 L CA -0.982 53.896 54.840 0.063 0.000 0.806 116 L CB 1.425 43.381 42.059 -0.171 0.000 1.244 116 L HN -0.103 nan 8.230 nan 0.000 0.447 117 Q N 1.711 121.460 119.800 -0.086 0.000 2.314 117 Q HA 0.153 4.493 4.340 -0.001 0.000 0.258 117 Q C -0.873 175.171 176.000 0.073 0.000 0.954 117 Q CA -0.512 55.228 55.803 -0.104 0.000 0.890 117 Q CB 1.181 29.782 28.738 -0.228 0.000 1.210 117 Q HN 0.345 nan 8.270 nan 0.000 0.410 118 Q N 1.599 121.439 119.800 0.067 0.000 2.259 118 Q HA 0.243 4.582 4.340 -0.001 0.000 0.249 118 Q C -0.079 176.007 176.000 0.144 0.000 0.914 118 Q CA -0.054 55.807 55.803 0.096 0.000 0.904 118 Q CB 1.360 30.135 28.738 0.061 0.000 1.213 118 Q HN 0.668 nan 8.270 nan 0.000 0.428 119 T N -1.050 113.604 114.554 0.166 0.000 2.823 119 T HA 0.656 5.006 4.350 -0.001 0.000 0.279 119 T C -0.359 174.418 174.700 0.128 0.000 0.998 119 T CA -0.960 61.243 62.100 0.171 0.000 0.994 119 T CB 1.343 70.346 68.868 0.225 0.000 0.960 119 T HN 0.317 nan 8.240 nan 0.000 0.448 120 K N 2.442 122.910 120.400 0.113 0.000 2.450 120 K HA 0.530 4.849 4.320 -0.001 0.000 0.257 120 K C -0.879 175.779 176.600 0.096 0.000 0.953 120 K CA -0.906 55.438 56.287 0.095 0.000 0.844 120 K CB 2.159 34.708 32.500 0.082 0.000 1.103 120 K HN 0.515 nan 8.250 nan 0.000 0.429 121 V N 5.207 125.179 119.914 0.097 0.000 2.455 121 V HA 0.123 4.242 4.120 -0.001 0.000 0.273 121 V C 1.160 177.302 176.094 0.080 0.000 1.045 121 V CA 0.041 62.399 62.300 0.097 0.000 0.976 121 V CB 0.422 32.308 31.823 0.105 0.000 0.993 121 V HN 0.805 nan 8.190 nan 0.000 0.475 122 I N 2.410 123.025 120.570 0.075 0.000 3.039 122 I HA 0.226 4.395 4.170 -0.001 0.000 0.270 122 I C 0.798 176.948 176.117 0.055 0.000 1.150 122 I CA 0.494 61.832 61.300 0.063 0.000 1.448 122 I CB 0.488 38.526 38.000 0.063 0.000 1.197 122 I HN 0.582 nan 8.210 nan 0.000 0.450 123 K N 0.760 121.194 120.400 0.057 0.000 2.561 123 K HA 0.459 4.778 4.320 -0.001 0.000 0.254 123 K C -1.781 174.852 176.600 0.055 0.000 0.942 123 K CA -0.276 56.038 56.287 0.045 0.000 0.818 123 K CB 1.858 34.372 32.500 0.023 0.000 1.306 123 K HN -0.207 nan 8.250 nan 0.000 0.435 124 V N 3.510 123.461 119.914 0.062 0.000 2.445 124 V HA 0.634 4.753 4.120 -0.001 0.000 0.283 124 V C 0.009 176.148 176.094 0.075 0.000 1.014 124 V CA -0.849 61.504 62.300 0.087 0.000 0.852 124 V CB 1.130 33.035 31.823 0.136 0.000 1.021 124 V HN 0.952 nan 8.190 nan 0.000 0.435 125 A N 7.432 130.260 122.820 0.013 0.000 2.483 125 A HA 0.554 4.873 4.320 -0.001 0.000 0.238 125 A C -1.959 175.726 177.584 0.169 0.000 1.070 125 A CA -0.777 51.277 52.037 0.028 0.000 0.770 125 A CB -0.167 18.760 19.000 -0.122 0.000 1.008 125 A HN 0.603 nan 8.150 nan 0.000 0.497 126 P HA 0.193 nan 4.420 nan 0.000 0.265 126 P C 0.753 178.212 177.300 0.266 0.000 1.193 126 P CA 1.490 64.695 63.100 0.175 0.000 0.765 126 P CB 0.699 32.470 31.700 0.118 0.000 0.823 127 G N 1.701 110.627 108.800 0.210 0.000 2.157 127 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.239 127 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.239 127 G C 0.146 175.043 174.900 -0.005 0.000 0.982 127 G CA -0.290 44.882 45.100 0.120 0.000 0.650 127 G HN 0.477 nan 8.290 nan 0.000 0.527 128 F N -0.003 119.983 119.950 0.060 0.000 2.817 128 F HA 0.363 4.890 4.527 -0.001 0.000 0.319 128 F C 1.613 177.460 175.800 0.079 0.000 1.136 128 F CA -0.046 57.997 58.000 0.072 0.000 1.177 128 F CB 0.835 39.897 39.000 0.102 0.000 1.088 128 F HN 0.096 nan 8.300 nan 0.000 0.520 129 E N 0.608 120.918 120.200 0.184 0.000 2.204 129 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 129 E C 1.765 178.428 176.600 0.105 0.000 0.989 129 E CA 1.413 57.901 56.400 0.147 0.000 0.824 129 E CB -0.109 29.660 29.700 0.115 0.000 0.756 129 E HN 0.402 nan 8.360 nan 0.000 0.477 130 D N -0.271 120.161 120.400 0.053 0.000 2.349 130 D HA -0.068 4.571 4.640 -0.001 0.000 0.215 130 D C 0.209 176.488 176.300 -0.034 0.000 1.016 130 D CA -0.000 54.009 54.000 0.015 0.000 0.870 130 D CB 0.077 40.870 40.800 -0.012 0.000 0.917 130 D HN -0.145 nan 8.370 nan 0.000 0.524 131 R N 0.808 121.281 120.500 -0.045 0.000 2.522 131 R HA 0.306 4.645 4.340 -0.001 0.000 0.284 131 R C 0.045 176.138 176.300 -0.345 0.000 1.032 131 R CA -0.011 55.955 56.100 -0.224 0.000 1.049 131 R CB 0.479 30.699 30.300 -0.134 0.000 0.956 131 R HN 0.253 nan 8.270 nan 0.000 0.422 132 L N 4.332 125.237 121.223 -0.530 0.000 2.365 132 L HA 0.468 4.808 4.340 -0.001 0.000 0.273 132 L C -0.866 175.598 176.870 -0.677 0.000 1.000 132 L CA -0.887 53.709 54.840 -0.408 0.000 0.819 132 L CB 1.312 43.285 42.059 -0.143 0.000 1.284 132 L HN 0.453 nan 8.230 nan 0.000 0.418 133 Y N 2.873 123.133 120.300 -0.067 0.000 2.391 133 Y HA 0.481 5.030 4.550 -0.001 0.000 0.341 133 Y C -0.299 175.491 175.900 -0.183 0.000 0.965 133 Y CA -0.644 57.371 58.100 -0.142 0.000 1.067 133 Y CB 1.991 40.401 38.460 -0.084 0.000 1.199 133 Y HN 0.381 nan 8.280 nan 0.000 0.450 134 L N 4.546 125.705 121.223 -0.106 0.000 2.264 134 L HA 0.648 4.987 4.340 -0.001 0.000 0.289 134 L C -1.220 175.473 176.870 -0.296 0.000 1.044 134 L CA -0.796 53.923 54.840 -0.200 0.000 0.807 134 L CB 0.493 42.403 42.059 -0.248 0.000 1.192 134 L HN 0.494 nan 8.230 nan 0.000 0.425 135 V N 5.072 124.676 119.914 -0.517 0.000 2.370 135 V HA 0.203 4.322 4.120 -0.001 0.000 0.279 135 V C 0.259 176.103 176.094 -0.416 0.000 1.029 135 V CA -0.579 61.337 62.300 -0.640 0.000 0.870 135 V CB 1.298 32.536 31.823 -0.976 0.000 0.984 135 V HN 0.782 nan 8.190 nan 0.000 0.451 136 N N 3.446 121.987 118.700 -0.266 0.000 2.767 136 N HA 0.264 5.003 4.740 -0.001 0.000 0.238 136 N C -0.305 175.182 175.510 -0.037 0.000 1.083 136 N CA -0.015 52.978 53.050 -0.095 0.000 0.964 136 N CB 0.678 39.208 38.487 0.072 0.000 1.252 136 N HN 0.783 nan 8.380 nan 0.000 0.512 137 T N 1.304 115.777 114.554 -0.135 0.000 2.742 137 T HA 0.493 4.842 4.350 -0.001 0.000 0.282 137 T C -1.397 173.012 174.700 -0.485 0.000 1.025 137 T CA -0.215 61.865 62.100 -0.034 0.000 1.020 137 T CB 1.290 70.389 68.868 0.387 0.000 1.317 137 T HN 0.561 nan 8.240 nan 0.000 0.538 138 H N -0.966 118.146 119.070 0.070 0.000 2.990 138 H HA 0.681 5.236 4.556 -0.001 0.000 0.336 138 H C -1.098 174.109 175.328 -0.203 0.000 1.306 138 H CA -0.618 55.369 56.048 -0.102 0.000 1.118 138 H CB 2.039 31.595 29.762 -0.343 0.000 1.856 138 H HN 0.649 nan 8.280 nan 0.000 0.538 139 T N 1.019 115.505 114.554 -0.114 0.000 2.952 139 T HA 0.421 4.770 4.350 -0.001 0.000 0.305 139 T C -1.279 173.323 174.700 -0.163 0.000 1.064 139 T CA -0.704 61.286 62.100 -0.184 0.000 1.008 139 T CB 0.231 69.131 68.868 0.054 0.000 1.078 139 T HN 0.256 nan 8.240 nan 0.000 0.459 140 F N 3.411 123.320 119.950 -0.068 0.000 2.563 140 F HA 0.320 4.847 4.527 -0.001 0.000 0.363 140 F C 1.774 177.556 175.800 -0.029 0.000 1.123 140 F CA -0.353 57.599 58.000 -0.079 0.000 1.307 140 F CB 0.394 39.370 39.000 -0.040 0.000 1.115 140 F HN 0.572 nan 8.300 nan 0.000 0.592 141 T N -0.666 113.987 114.554 0.165 0.000 2.922 141 T HA 0.592 4.941 4.350 -0.001 0.000 0.285 141 T C 1.023 175.819 174.700 0.160 0.000 1.005 141 T CA -0.410 61.790 62.100 0.166 0.000 1.061 141 T CB 1.581 70.510 68.868 0.101 0.000 1.007 141 T HN 0.664 nan 8.240 nan 0.000 0.502 142 A N 1.023 123.950 122.820 0.179 0.000 1.908 142 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 142 A C 2.380 180.003 177.584 0.065 0.000 1.181 142 A CA 2.036 54.139 52.037 0.111 0.000 0.627 142 A CB -1.184 17.880 19.000 0.105 0.000 0.818 142 A HN 0.917 nan 8.150 nan 0.000 0.445 143 Q N -1.445 118.399 119.800 0.073 0.000 2.119 143 Q HA 0.276 4.615 4.340 -0.001 0.000 0.201 143 Q C 1.150 177.154 176.000 0.007 0.000 0.972 143 Q CA 1.099 56.925 55.803 0.039 0.000 0.847 143 Q CB -0.287 28.481 28.738 0.050 0.000 0.903 143 Q HN 0.992 nan 8.270 nan 0.000 0.433 144 G N -0.568 108.232 108.800 0.000 0.000 2.750 144 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.228 144 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.228 144 G C -0.614 174.267 174.900 -0.033 0.000 1.367 144 G CA -0.261 44.814 45.100 -0.042 0.000 0.871 144 G HN 0.250 nan 8.290 nan 0.000 0.560 145 S N 1.735 117.404 115.700 -0.052 0.000 2.571 145 S HA 0.313 4.782 4.470 -0.001 0.000 0.297 145 S C 1.120 175.674 174.600 -0.077 0.000 1.234 145 S CA 0.895 59.056 58.200 -0.065 0.000 1.120 145 S CB 0.553 63.707 63.200 -0.076 0.000 0.923 145 S HN 0.869 nan 8.310 nan 0.000 0.504 146 D N 2.660 123.016 120.400 -0.074 0.000 2.433 146 D HA 0.147 4.786 4.640 -0.001 0.000 0.211 146 D C 0.041 176.292 176.300 -0.081 0.000 1.114 146 D CA 0.020 53.983 54.000 -0.061 0.000 0.837 146 D CB 0.087 40.869 40.800 -0.031 0.000 0.984 146 D HN 0.381 nan 8.370 nan 0.000 0.505 147 L N 0.347 121.487 121.223 -0.138 0.000 2.401 147 L HA 0.456 4.796 4.340 -0.001 0.000 0.266 147 L C -0.840 175.896 176.870 -0.222 0.000 0.991 147 L CA -0.865 53.889 54.840 -0.143 0.000 0.818 147 L CB 2.565 44.532 42.059 -0.155 0.000 1.321 147 L HN -0.025 nan 8.230 nan 0.000 0.413 148 H N 0.258 119.270 119.070 -0.097 0.000 2.690 148 H HA 0.327 4.882 4.556 -0.001 0.000 0.368 148 H C -1.306 173.988 175.328 -0.057 0.000 1.150 148 H CA -0.896 55.112 56.048 -0.067 0.000 1.174 148 H CB 1.870 31.647 29.762 0.025 0.000 1.684 148 H HN 0.477 nan 8.280 nan 0.000 0.538 149 W N 1.968 123.426 121.300 0.264 0.000 2.158 149 W HA 0.062 4.721 4.660 -0.001 0.000 0.339 149 W C 1.058 177.665 176.519 0.146 0.000 1.294 149 W CA -0.080 57.373 57.345 0.180 0.000 1.231 149 W CB 0.403 29.950 29.460 0.145 0.000 1.143 149 W HN 0.394 nan 8.180 nan 0.000 0.571 150 H N 1.893 121.173 119.070 0.349 0.000 2.620 150 H HA 0.331 4.887 4.556 -0.001 0.000 0.313 150 H C 0.288 175.704 175.328 0.146 0.000 1.075 150 H CA 0.219 56.380 56.048 0.187 0.000 1.397 150 H CB 0.656 30.506 29.762 0.147 0.000 1.446 150 H HN 0.611 nan 8.280 nan 0.000 0.493 151 G N 2.936 111.806 108.800 0.116 0.000 2.671 151 G HA2 0.197 4.156 3.960 -0.001 0.000 0.275 151 G HA3 0.197 4.156 3.960 -0.001 0.000 0.275 151 G C -0.726 174.293 174.900 0.199 0.000 1.368 151 G CA -0.620 44.569 45.100 0.149 0.000 1.044 151 G HN 0.652 nan 8.290 nan 0.000 0.543 152 E N -0.133 120.152 120.200 0.141 0.000 2.197 152 E HA 0.283 4.632 4.350 -0.001 0.000 0.281 152 E C -0.245 176.429 176.600 0.123 0.000 0.995 152 E CA -0.581 55.905 56.400 0.143 0.000 0.808 152 E CB 0.966 30.752 29.700 0.143 0.000 1.093 152 E HN 0.304 nan 8.360 nan 0.000 0.394 153 K N 3.231 123.702 120.400 0.118 0.000 2.451 153 K HA -0.044 4.275 4.320 -0.001 0.000 0.280 153 K C -0.382 176.276 176.600 0.097 0.000 1.020 153 K CA -0.059 56.285 56.287 0.095 0.000 1.008 153 K CB 0.454 33.005 32.500 0.086 0.000 0.917 153 K HN 0.475 nan 8.250 nan 0.000 0.478 154 D N 2.934 123.393 120.400 0.099 0.000 2.313 154 D HA 0.001 4.640 4.640 -0.001 0.000 0.247 154 D C 0.933 177.274 176.300 0.069 0.000 1.094 154 D CA -0.229 53.832 54.000 0.102 0.000 0.925 154 D CB 1.134 42.007 40.800 0.121 0.000 1.188 154 D HN 0.556 nan 8.370 nan 0.000 0.430 155 K N 1.806 122.243 120.400 0.061 0.000 2.209 155 K HA -0.146 4.173 4.320 -0.001 0.000 0.204 155 K C 0.425 177.045 176.600 0.035 0.000 1.048 155 K CA 0.904 57.217 56.287 0.044 0.000 0.940 155 K CB -0.281 32.242 32.500 0.038 0.000 0.729 155 K HN 0.234 nan 8.250 nan 0.000 0.451 156 N N 1.077 119.797 118.700 0.034 0.000 2.383 156 N HA 0.108 4.848 4.740 -0.001 0.000 0.192 156 N C -0.175 175.347 175.510 0.020 0.000 1.141 156 N CA 0.405 53.469 53.050 0.022 0.000 0.851 156 N CB 0.544 39.040 38.487 0.016 0.000 0.976 156 N HN 0.342 nan 8.380 nan 0.000 0.465 157 A N 0.038 122.874 122.820 0.027 0.000 2.302 157 A HA 0.654 4.974 4.320 -0.001 0.000 0.285 157 A C 0.972 178.569 177.584 0.022 0.000 1.105 157 A CA -0.432 51.619 52.037 0.023 0.000 0.816 157 A CB 0.115 19.134 19.000 0.031 0.000 1.067 157 A HN 0.166 nan 8.150 nan 0.000 0.489 158 G N 0.206 109.017 108.800 0.018 0.000 2.368 158 G HA2 0.282 4.241 3.960 -0.001 0.000 0.233 158 G HA3 0.282 4.241 3.960 -0.001 0.000 0.233 158 G C 0.529 175.443 174.900 0.022 0.000 1.267 158 G CA -0.090 45.021 45.100 0.018 0.000 0.873 158 G HN 0.551 nan 8.290 nan 0.000 0.539 159 I N 2.012 122.595 120.570 0.021 0.000 2.394 159 I HA -0.082 4.087 4.170 -0.001 0.000 0.251 159 I C 2.393 178.525 176.117 0.025 0.000 1.136 159 I CA 0.542 61.856 61.300 0.023 0.000 1.425 159 I CB -0.366 37.646 38.000 0.020 0.000 1.079 159 I HN 0.327 nan 8.210 nan 0.000 0.425 160 L N -0.192 121.044 121.223 0.023 0.000 2.313 160 L HA 0.007 4.347 4.340 -0.001 0.000 0.214 160 L C 0.407 177.293 176.870 0.027 0.000 1.119 160 L CA 0.876 55.730 54.840 0.023 0.000 0.809 160 L CB -1.010 41.061 42.059 0.020 0.000 0.933 160 L HN 0.145 nan 8.230 nan 0.000 0.449 161 D N 0.160 120.577 120.400 0.027 0.000 2.414 161 D HA 0.276 4.916 4.640 -0.001 0.000 0.242 161 D C 0.547 176.869 176.300 0.037 0.000 1.129 161 D CA 0.257 54.273 54.000 0.028 0.000 0.885 161 D CB 0.743 41.556 40.800 0.022 0.000 1.198 161 D HN 0.145 nan 8.370 nan 0.000 0.437 162 A N 1.525 124.367 122.820 0.036 0.000 2.386 162 A HA 0.518 4.837 4.320 -0.001 0.000 0.246 162 A C 0.991 178.594 177.584 0.032 0.000 1.089 162 A CA 0.073 52.140 52.037 0.050 0.000 0.790 162 A CB 0.017 19.046 19.000 0.047 0.000 1.042 162 A HN 0.513 nan 8.150 nan 0.000 0.497 163 G N 0.528 109.359 108.800 0.052 0.000 2.544 163 G HA2 0.464 4.423 3.960 -0.001 0.000 0.242 163 G HA3 0.464 4.423 3.960 -0.001 0.000 0.242 163 G C -2.014 172.757 174.900 -0.215 0.000 1.247 163 G CA -0.573 44.503 45.100 -0.040 0.000 0.840 163 G HN 0.678 nan 8.290 nan 0.000 0.578 164 P HA 0.490 nan 4.420 nan 0.000 0.279 164 P C -0.200 176.949 177.300 -0.252 0.000 1.276 164 P CA -0.364 62.644 63.100 -0.152 0.000 0.801 164 P CB 1.258 32.935 31.700 -0.037 0.000 1.127 165 A N -0.013 122.662 122.820 -0.242 0.000 2.257 165 A HA 0.640 4.960 4.320 -0.001 0.000 0.289 165 A C 0.243 177.773 177.584 -0.089 0.000 1.095 165 A CA -0.091 51.772 52.037 -0.290 0.000 0.836 165 A CB 0.150 18.633 19.000 -0.863 0.000 1.111 165 A HN 0.610 nan 8.150 nan 0.000 0.497 166 T N -1.854 112.734 114.554 0.057 0.000 2.812 166 T HA 0.642 4.991 4.350 -0.001 0.000 0.294 166 T C 0.315 175.195 174.700 0.300 0.000 1.159 166 T CA 1.165 63.359 62.100 0.158 0.000 1.008 166 T CB 0.834 69.779 68.868 0.128 0.000 1.289 166 T HN 2.684 nan 8.240 nan 0.000 0.514 167 G N 1.045 110.002 108.800 0.261 0.000 2.562 167 G HA2 0.263 4.222 3.960 -0.001 0.000 0.250 167 G HA3 0.263 4.222 3.960 -0.001 0.000 0.250 167 G C 0.193 175.316 174.900 0.371 0.000 1.269 167 G CA 0.006 45.312 45.100 0.343 0.000 0.919 167 G HN 1.794 nan 8.290 nan 0.000 0.574 168 A N -2.086 120.990 122.820 0.427 0.000 2.843 168 A HA 0.630 4.949 4.320 -0.001 0.000 0.248 168 A C 1.226 178.961 177.584 0.252 0.000 0.904 168 A CA 0.986 53.187 52.037 0.272 0.000 1.091 168 A CB 0.307 19.380 19.000 0.120 0.000 1.208 168 A HN 1.631 nan 8.150 nan 0.000 0.476 169 L N 0.533 121.841 121.223 0.142 0.000 2.083 169 L HA 0.065 4.405 4.340 -0.001 0.000 0.209 169 L C -0.964 175.879 176.870 -0.044 0.000 1.083 169 L CA 2.295 57.058 54.840 -0.129 0.000 0.752 169 L CB -0.685 40.998 42.059 -0.626 0.000 0.899 169 L HN 0.259 nan 8.230 nan 0.000 0.433 170 P HA -0.182 nan 4.420 nan 0.000 0.228 170 P C 0.411 177.789 177.300 0.130 0.000 1.151 170 P CA 0.682 63.756 63.100 -0.044 0.000 0.770 170 P CB -0.264 31.346 31.700 -0.149 0.000 0.786 171 F N 1.652 121.629 119.950 0.044 0.000 2.624 171 F HA 0.116 4.642 4.527 -0.001 0.000 0.352 171 F C 0.241 176.123 175.800 0.137 0.000 1.275 171 F CA -0.117 57.955 58.000 0.119 0.000 1.220 171 F CB -1.177 37.894 39.000 0.118 0.000 1.674 171 F HN -0.160 nan 8.300 nan 0.000 0.683 172 D N 4.052 124.437 120.400 -0.025 0.000 2.970 172 D HA 0.509 5.148 4.640 -0.001 0.000 0.230 172 D C -1.384 174.800 176.300 -0.193 0.000 1.276 172 D CA -0.369 53.598 54.000 -0.055 0.000 0.910 172 D CB 1.308 42.124 40.800 0.027 0.000 1.590 172 D HN 0.324 nan 8.370 nan 0.000 0.551 173 I N 1.692 122.045 120.570 -0.360 0.000 2.800 173 I HA 0.580 4.749 4.170 -0.001 0.000 0.294 173 I C -1.033 174.518 176.117 -0.943 0.000 1.538 173 I CA -0.743 60.225 61.300 -0.552 0.000 1.010 173 I CB 1.829 39.362 38.000 -0.778 0.000 1.381 173 I HN 0.585 nan 8.210 nan 0.000 0.462 174 A N 7.896 130.090 122.820 -1.042 0.000 2.498 174 A HA 0.541 4.861 4.320 -0.001 0.000 0.239 174 A C -2.567 174.631 177.584 -0.643 0.000 1.068 174 A CA -0.715 50.505 52.037 -1.363 0.000 0.766 174 A CB -0.417 17.822 19.000 -1.269 0.000 1.003 174 A HN 0.369 nan 8.150 nan 0.000 0.497 175 P HA 0.438 nan 4.420 nan 0.000 0.282 175 P C -1.102 176.110 177.300 -0.147 0.000 1.259 175 P CA -0.196 62.765 63.100 -0.232 0.000 0.826 175 P CB 0.840 32.420 31.700 -0.200 0.000 1.064 176 F N 0.808 120.586 119.950 -0.287 0.000 2.902 176 F HA 0.322 4.848 4.527 -0.001 0.000 0.368 176 F C -1.013 174.760 175.800 -0.045 0.000 1.202 176 F CA 0.005 57.970 58.000 -0.059 0.000 1.109 176 F CB 1.006 40.084 39.000 0.131 0.000 1.418 176 F HN 0.073 nan 8.300 nan 0.000 0.527 177 T N 6.481 120.798 114.554 -0.395 0.000 2.864 177 T HA 0.615 4.965 4.350 -0.001 0.000 0.299 177 T C -1.050 173.574 174.700 -0.126 0.000 1.011 177 T CA -0.429 61.521 62.100 -0.249 0.000 0.975 177 T CB 0.722 69.367 68.868 -0.371 0.000 0.962 177 T HN 0.412 nan 8.240 nan 0.000 0.448 178 F N 0.689 120.646 119.950 0.012 0.000 2.668 178 F HA 0.784 5.311 4.527 -0.001 0.000 0.309 178 F C -1.766 174.147 175.800 0.188 0.000 1.117 178 F CA -1.688 56.410 58.000 0.164 0.000 0.951 178 F CB 1.078 40.157 39.000 0.133 0.000 1.323 178 F HN 0.296 nan 8.300 nan 0.000 0.451 179 I N 3.073 123.877 120.570 0.389 0.000 2.359 179 I HA 0.501 4.670 4.170 -0.001 0.000 0.294 179 I C -0.818 175.429 176.117 0.216 0.000 0.987 179 I CA -1.252 60.160 61.300 0.188 0.000 1.225 179 I CB 1.739 39.882 38.000 0.239 0.000 1.366 179 I HN 0.606 nan 8.210 nan 0.000 0.466 180 V N 6.417 126.416 119.914 0.142 0.000 2.513 180 V HA 0.342 4.461 4.120 -0.001 0.000 0.299 180 V C -0.567 175.651 176.094 0.206 0.000 1.035 180 V CA -0.399 62.030 62.300 0.215 0.000 0.889 180 V CB 2.059 34.039 31.823 0.262 0.000 0.988 180 V HN 0.880 nan 8.190 nan 0.000 0.440 181 D N 2.784 123.296 120.400 0.186 0.000 2.506 181 D HA 0.214 4.853 4.640 -0.001 0.000 0.272 181 D C 1.089 177.524 176.300 0.225 0.000 1.214 181 D CA 0.366 54.468 54.000 0.170 0.000 1.067 181 D CB 0.867 41.735 40.800 0.114 0.000 1.117 181 D HN 0.575 nan 8.370 nan 0.000 0.578 182 T N -3.369 111.312 114.554 0.211 0.000 3.118 182 T HA -0.032 4.318 4.350 -0.001 0.000 0.260 182 T C 0.780 175.585 174.700 0.174 0.000 1.139 182 T CA 0.357 62.588 62.100 0.218 0.000 1.085 182 T CB -0.210 68.788 68.868 0.216 0.000 0.934 182 T HN 0.326 nan 8.240 nan 0.000 0.518 183 E N 1.090 121.389 120.200 0.166 0.000 2.489 183 E HA 0.233 4.582 4.350 -0.001 0.000 0.193 183 E C 1.663 178.358 176.600 0.158 0.000 1.057 183 E CA 0.458 56.946 56.400 0.148 0.000 0.866 183 E CB -0.272 29.512 29.700 0.141 0.000 0.916 183 E HN 0.715 nan 8.360 nan 0.000 0.500 184 G N 1.794 110.706 108.800 0.187 0.000 2.143 184 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.248 184 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.248 184 G C -0.005 175.047 174.900 0.253 0.000 0.991 184 G CA 0.116 45.341 45.100 0.209 0.000 0.689 184 G HN 0.167 nan 8.290 nan 0.000 0.522 185 E N -0.379 119.973 120.200 0.255 0.000 2.301 185 E HA 0.385 4.734 4.350 -0.001 0.000 0.275 185 E C -0.248 176.565 176.600 0.355 0.000 1.030 185 E CA -0.786 55.799 56.400 0.308 0.000 0.852 185 E CB 0.704 30.597 29.700 0.321 0.000 1.060 185 E HN 0.236 nan 8.360 nan 0.000 0.401 186 Y N 1.907 122.286 120.300 0.132 0.000 2.496 186 Y HA 0.020 4.570 4.550 -0.001 0.000 0.334 186 Y C 1.460 177.400 175.900 0.065 0.000 1.080 186 Y CA 0.097 58.295 58.100 0.163 0.000 1.355 186 Y CB 0.346 38.844 38.460 0.065 0.000 1.193 186 Y HN 0.215 nan 8.280 nan 0.000 0.523 187 R N 1.812 122.419 120.500 0.178 0.000 2.476 187 R HA 0.093 4.433 4.340 -0.001 0.000 0.276 187 R C -1.116 175.213 176.300 0.049 0.000 0.941 187 R CA -0.154 55.914 56.100 -0.052 0.000 1.088 187 R CB 0.324 30.512 30.300 -0.187 0.000 1.216 187 R HN 0.784 nan 8.270 nan 0.000 0.533 188 W N 0.123 121.448 121.300 0.042 0.000 3.419 188 W HA 0.375 5.034 4.660 -0.001 0.000 0.298 188 W C -2.013 174.698 176.519 0.320 0.000 1.260 188 W CA -1.311 56.101 57.345 0.113 0.000 1.199 188 W CB 0.935 30.476 29.460 0.136 0.000 1.349 188 W HN -0.070 nan 8.180 nan 0.000 0.557 189 W N 8.475 129.412 121.300 -0.604 0.000 2.900 189 W HA 0.549 5.208 4.660 -0.001 0.000 0.336 189 W C -2.014 173.807 176.519 -1.162 0.000 1.064 189 W CA -1.122 55.845 57.345 -0.630 0.000 1.237 189 W CB 1.741 31.012 29.460 -0.316 0.000 1.391 189 W HN 0.334 nan 8.180 nan 0.000 0.468 190 L N 6.804 127.000 121.223 -1.711 0.000 2.255 190 L HA 0.233 4.572 4.340 -0.001 0.000 0.289 190 L C 0.338 176.384 176.870 -1.374 0.000 1.046 190 L CA 0.164 54.142 54.840 -1.437 0.000 0.816 190 L CB 0.361 41.766 42.059 -1.091 0.000 1.197 190 L HN 0.347 nan 8.230 nan 0.000 0.427 191 D N 3.016 122.906 120.400 -0.851 0.000 2.571 191 D HA -0.095 4.545 4.640 -0.001 0.000 0.231 191 D C 0.803 176.833 176.300 -0.450 0.000 1.133 191 D CA 0.627 54.349 54.000 -0.463 0.000 0.862 191 D CB 0.995 41.659 40.800 -0.227 0.000 1.179 191 D HN 0.690 nan 8.370 nan 0.000 0.474 192 Q N 1.848 121.505 119.800 -0.237 0.000 2.224 192 Q HA -0.122 4.217 4.340 -0.001 0.000 0.203 192 Q C 0.721 176.710 176.000 -0.020 0.000 0.970 192 Q CA 0.991 56.723 55.803 -0.119 0.000 0.865 192 Q CB 0.240 29.059 28.738 0.135 0.000 0.922 192 Q HN 0.533 nan 8.270 nan 0.000 0.445 193 D N -0.268 120.108 120.400 -0.040 0.000 2.371 193 D HA -0.059 4.581 4.640 -0.001 0.000 0.221 193 D C 1.420 177.625 176.300 -0.158 0.000 0.986 193 D CA 0.647 54.625 54.000 -0.038 0.000 0.899 193 D CB -0.069 40.709 40.800 -0.037 0.000 0.902 193 D HN 0.155 nan 8.370 nan 0.000 0.530 194 T N 0.111 114.461 114.554 -0.340 0.000 2.665 194 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 194 T C 1.177 175.490 174.700 -0.644 0.000 1.035 194 T CA 1.137 62.862 62.100 -0.625 0.000 1.151 194 T CB -0.099 68.150 68.868 -1.032 0.000 0.862 194 T HN 0.166 nan 8.240 nan 0.000 0.438 195 F N -2.022 117.800 119.950 -0.212 0.000 2.789 195 F HA 0.440 4.966 4.527 -0.001 0.000 0.320 195 F C 0.178 175.949 175.800 -0.049 0.000 1.079 195 F CA -1.498 56.363 58.000 -0.231 0.000 1.205 195 F CB 0.239 39.012 39.000 -0.379 0.000 1.046 195 F HN 0.064 nan 8.300 nan 0.000 0.586 196 Y N 0.716 121.029 120.300 0.022 0.000 2.446 196 Y HA 0.550 5.099 4.550 -0.001 0.000 0.345 196 Y C -1.197 174.735 175.900 0.053 0.000 0.984 196 Y CA -1.292 56.823 58.100 0.025 0.000 1.058 196 Y CB 1.331 39.781 38.460 -0.016 0.000 1.220 196 Y HN -0.130 nan 8.280 nan 0.000 0.455 197 D N 2.926 123.033 120.400 -0.489 0.000 2.375 197 D HA 0.248 4.888 4.640 -0.001 0.000 0.241 197 D C 0.153 176.214 176.300 -0.399 0.000 1.361 197 D CA -0.063 53.811 54.000 -0.210 0.000 0.995 197 D CB 1.185 41.919 40.800 -0.110 0.000 1.312 197 D HN 0.852 nan 8.370 nan 0.000 0.576 198 G N 2.300 111.053 108.800 -0.079 0.000 2.939 198 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.210 198 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.210 198 G C 1.307 176.284 174.900 0.127 0.000 1.160 198 G CA 0.043 45.154 45.100 0.018 0.000 0.770 198 G HN 0.353 nan 8.290 nan 0.000 0.543 199 R N -0.365 120.213 120.500 0.130 0.000 2.140 199 R HA 0.117 4.457 4.340 -0.001 0.000 0.213 199 R C 0.264 176.570 176.300 0.011 0.000 1.059 199 R CA 0.005 56.148 56.100 0.071 0.000 1.000 199 R CB 0.078 30.412 30.300 0.057 0.000 0.910 199 R HN 0.168 nan 8.270 nan 0.000 0.455 200 D N 0.298 120.687 120.400 -0.019 0.000 2.344 200 D HA 0.053 4.692 4.640 -0.001 0.000 0.244 200 D C -0.028 176.242 176.300 -0.051 0.000 1.134 200 D CA 0.058 54.037 54.000 -0.034 0.000 0.930 200 D CB 0.915 41.690 40.800 -0.042 0.000 1.175 200 D HN -0.233 nan 8.370 nan 0.000 0.437 201 R N 1.113 121.591 120.500 -0.037 0.000 2.893 201 R HA 0.176 4.515 4.340 -0.001 0.000 0.317 201 R C -0.729 175.548 176.300 -0.039 0.000 1.239 201 R CA -0.266 55.810 56.100 -0.040 0.000 1.128 201 R CB -0.005 30.282 30.300 -0.022 0.000 1.377 201 R HN 0.161 nan 8.270 nan 0.000 0.583 202 D N 0.091 120.461 120.400 -0.050 0.000 2.428 202 D HA 0.103 4.743 4.640 -0.001 0.000 0.221 202 D C 0.955 177.227 176.300 -0.048 0.000 1.123 202 D CA -0.248 53.731 54.000 -0.035 0.000 0.869 202 D CB 0.565 41.347 40.800 -0.030 0.000 1.032 202 D HN 0.128 nan 8.370 nan 0.000 0.506 203 I N 2.756 123.312 120.570 -0.023 0.000 2.700 203 I HA -0.228 3.941 4.170 -0.001 0.000 0.261 203 I C 1.780 177.922 176.117 0.043 0.000 1.219 203 I CA 0.388 61.675 61.300 -0.020 0.000 1.463 203 I CB -0.091 37.888 38.000 -0.035 0.000 1.092 203 I HN 0.379 nan 8.210 nan 0.000 0.452 204 N N 1.220 119.955 118.700 0.059 0.000 2.453 204 N HA -0.121 4.618 4.740 -0.001 0.000 0.183 204 N C 0.968 176.404 175.510 -0.123 0.000 1.041 204 N CA 1.065 54.134 53.050 0.033 0.000 0.900 204 N CB 0.015 38.533 38.487 0.052 0.000 0.961 204 N HN 0.451 nan 8.380 nan 0.000 0.443 205 K N 0.149 120.499 120.400 -0.083 0.000 2.618 205 K HA 0.224 4.543 4.320 -0.001 0.000 0.207 205 K C -0.019 176.446 176.600 -0.225 0.000 1.058 205 K CA -0.266 55.953 56.287 -0.113 0.000 1.086 205 K CB 0.877 33.297 32.500 -0.132 0.000 0.827 205 K HN -0.086 nan 8.250 nan 0.000 0.481 206 R N -0.114 120.315 120.500 -0.117 0.000 2.923 206 R HA 0.683 5.022 4.340 -0.001 0.000 0.252 206 R C 0.387 176.768 176.300 0.135 0.000 1.130 206 R CA -0.468 55.575 56.100 -0.095 0.000 1.043 206 R CB 1.505 31.746 30.300 -0.097 0.000 1.205 206 R HN 0.280 nan 8.270 nan 0.000 0.495 207 G N -0.287 108.644 108.800 0.218 0.000 2.298 207 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.309 207 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.309 207 G C -1.931 173.057 174.900 0.147 0.000 1.279 207 G CA -0.780 44.444 45.100 0.207 0.000 1.042 207 G HN 0.451 nan 8.290 nan 0.000 0.480 208 Y N 0.108 120.380 120.300 -0.046 0.000 2.426 208 Y HA 0.576 5.125 4.550 -0.001 0.000 0.325 208 Y C 0.223 176.038 175.900 -0.143 0.000 0.989 208 Y CA -1.050 56.888 58.100 -0.269 0.000 1.284 208 Y CB 1.196 39.315 38.460 -0.568 0.000 1.104 208 Y HN 0.678 nan 8.280 nan 0.000 0.481 209 L N 6.644 128.004 121.223 0.229 0.000 2.562 209 L HA 0.252 4.591 4.340 -0.001 0.000 0.271 209 L C -0.991 176.086 176.870 0.344 0.000 1.167 209 L CA 1.257 56.256 54.840 0.265 0.000 0.917 209 L CB -0.285 41.897 42.059 0.205 0.000 1.187 209 L HN 0.768 nan 8.230 nan 0.000 0.482 210 M N 2.808 122.517 119.600 0.182 0.000 2.924 210 M HA 0.447 4.927 4.480 -0.001 0.000 0.271 210 M C 0.770 177.187 176.300 0.195 0.000 1.280 210 M CA -0.347 55.007 55.300 0.091 0.000 0.813 210 M CB 1.942 34.338 32.600 -0.339 0.000 1.658 210 M HN 0.488 nan 8.290 nan 0.000 0.467 211 G N 1.705 110.684 108.800 0.298 0.000 2.323 211 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.292 211 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.292 211 G C -0.363 174.697 174.900 0.266 0.000 1.040 211 G CA -0.035 45.247 45.100 0.304 0.000 0.942 211 G HN 0.564 nan 8.290 nan 0.000 0.506 212 I N 0.831 121.578 120.570 0.295 0.000 2.494 212 I HA 0.277 4.446 4.170 -0.001 0.000 0.289 212 I C 0.688 176.946 176.117 0.235 0.000 1.106 212 I CA 0.040 61.505 61.300 0.275 0.000 1.369 212 I CB 0.265 38.420 38.000 0.259 0.000 1.410 212 I HN 0.072 nan 8.210 nan 0.000 0.523 213 R N 5.097 125.717 120.500 0.200 0.000 2.725 213 R HA 0.392 4.731 4.340 -0.001 0.000 0.277 213 R C -0.769 175.533 176.300 0.004 0.000 0.987 213 R CA -0.968 55.183 56.100 0.084 0.000 0.901 213 R CB 1.983 32.249 30.300 -0.056 0.000 1.207 213 R HN 0.562 nan 8.270 nan 0.000 0.463 214 E N 0.965 121.059 120.200 -0.175 0.000 2.343 214 E HA 0.205 4.554 4.350 -0.001 0.000 0.269 214 E C -0.390 175.945 176.600 -0.442 0.000 1.047 214 E CA -0.244 55.796 56.400 -0.600 0.000 0.874 214 E CB 1.009 30.371 29.700 -0.563 0.000 1.033 214 E HN 0.598 nan 8.360 nan 0.000 0.409 215 T N 0.445 114.695 114.554 -0.507 0.000 2.948 215 T HA 0.370 4.719 4.350 -0.001 0.000 0.285 215 T C -1.984 172.534 174.700 -0.304 0.000 1.019 215 T CA -1.832 60.072 62.100 -0.327 0.000 1.013 215 T CB 1.343 70.055 68.868 -0.260 0.000 1.117 215 T HN 0.252 nan 8.240 nan 0.000 0.533 216 P HA 0.029 nan 4.420 nan 0.000 0.226 216 P C 0.904 178.095 177.300 -0.181 0.000 1.146 216 P CA 0.763 63.755 63.100 -0.179 0.000 0.773 216 P CB 0.038 31.660 31.700 -0.130 0.000 0.772 217 R N -2.108 118.268 120.500 -0.207 0.000 2.334 217 R HA 0.311 4.651 4.340 -0.001 0.000 0.216 217 R C 1.235 177.384 176.300 -0.252 0.000 0.905 217 R CA 0.592 56.578 56.100 -0.189 0.000 1.064 217 R CB -0.125 30.086 30.300 -0.149 0.000 1.046 217 R HN 0.098 nan 8.270 nan 0.000 0.508 218 G N 1.603 110.185 108.800 -0.363 0.000 2.136 218 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.242 218 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.242 218 G C 0.324 174.850 174.900 -0.623 0.000 0.989 218 G CA 0.632 45.437 45.100 -0.491 0.000 0.682 218 G HN 0.451 nan 8.290 nan 0.000 0.522 219 T N -2.065 112.143 114.554 -0.576 0.000 2.910 219 T HA 0.811 5.160 4.350 -0.001 0.000 0.279 219 T C -0.235 173.955 174.700 -0.850 0.000 0.989 219 T CA -0.888 60.907 62.100 -0.510 0.000 0.968 219 T CB 1.975 70.700 68.868 -0.239 0.000 1.135 219 T HN 0.450 nan 8.240 nan 0.000 0.562 220 F N 0.388 120.012 119.950 -0.544 0.000 2.551 220 F HA 0.542 5.068 4.527 -0.001 0.000 0.316 220 F C 0.931 176.471 175.800 -0.434 0.000 1.089 220 F CA -0.940 56.714 58.000 -0.577 0.000 0.915 220 F CB 2.383 40.862 39.000 -0.868 0.000 1.186 220 F HN 0.896 nan 8.300 nan 0.000 0.456 221 T N 0.013 114.563 114.554 -0.006 0.000 2.902 221 T HA 0.912 5.261 4.350 -0.001 0.000 0.280 221 T C -0.448 174.409 174.700 0.263 0.000 0.992 221 T CA -0.566 61.631 62.100 0.161 0.000 1.015 221 T CB 1.833 70.778 68.868 0.127 0.000 1.044 221 T HN 1.001 nan 8.240 nan 0.000 0.520 222 A N 0.588 123.630 122.820 0.369 0.000 2.608 222 A HA 0.711 5.031 4.320 -0.001 0.000 0.292 222 A C -0.676 177.127 177.584 0.364 0.000 1.066 222 A CA -0.579 51.671 52.037 0.357 0.000 0.676 222 A CB 1.166 20.416 19.000 0.415 0.000 1.277 222 A HN 1.867 nan 8.150 nan 0.000 0.413 223 V N -1.494 118.588 119.914 0.281 0.000 2.864 223 V HA 0.923 5.043 4.120 -0.001 0.000 0.314 223 V C -0.597 175.651 176.094 0.256 0.000 1.073 223 V CA -0.538 61.926 62.300 0.274 0.000 0.956 223 V CB 1.616 33.555 31.823 0.193 0.000 1.023 223 V HN 1.165 nan 8.190 nan 0.000 0.435 224 Q N 1.691 121.673 119.800 0.302 0.000 2.444 224 Q HA 0.506 4.845 4.340 -0.001 0.000 0.239 224 Q C 0.357 176.537 176.000 0.299 0.000 0.853 224 Q CA 0.439 56.415 55.803 0.287 0.000 0.856 224 Q CB 1.331 30.245 28.738 0.293 0.000 1.413 224 Q HN 1.975 nan 8.270 nan 0.000 0.437 225 G N 3.032 111.991 108.800 0.265 0.000 2.675 225 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.312 225 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.312 225 G C 0.280 175.359 174.900 0.299 0.000 1.186 225 G CA 0.694 45.958 45.100 0.274 0.000 0.965 225 G HN 0.582 nan 8.290 nan 0.000 0.548 226 Q N 1.952 121.960 119.800 0.347 0.000 2.198 226 Q HA 0.283 4.623 4.340 -0.001 0.000 0.209 226 Q C 0.598 176.682 176.000 0.141 0.000 0.848 226 Q CA 0.498 56.479 55.803 0.297 0.000 0.974 226 Q CB 0.424 29.360 28.738 0.330 0.000 1.115 226 Q HN 0.820 nan 8.270 nan 0.000 0.494 227 H N -0.264 118.845 119.070 0.065 0.000 2.797 227 H HA 0.445 5.000 4.556 -0.001 0.000 0.372 227 H C -0.637 174.581 175.328 -0.183 0.000 1.168 227 H CA -0.824 55.129 56.048 -0.157 0.000 1.163 227 H CB 2.236 31.755 29.762 -0.405 0.000 1.778 227 H HN 0.147 nan 8.280 nan 0.000 0.551 228 W N 1.600 122.679 121.300 -0.369 0.000 2.864 228 W HA 0.553 5.212 4.660 -0.001 0.000 0.343 228 W C -2.329 173.933 176.519 -0.430 0.000 1.109 228 W CA -0.963 56.204 57.345 -0.297 0.000 1.192 228 W CB 0.739 30.159 29.460 -0.067 0.000 1.426 228 W HN 0.504 nan 8.180 nan 0.000 0.529 229 Y N 0.636 121.140 120.300 0.340 0.000 2.609 229 Y HA 0.462 5.012 4.550 -0.001 0.000 0.342 229 Y C -0.590 175.509 175.900 0.332 0.000 1.058 229 Y CA -1.257 56.933 58.100 0.149 0.000 1.055 229 Y CB 2.466 40.904 38.460 -0.038 0.000 1.292 229 Y HN 0.505 nan 8.280 nan 0.000 0.476 230 E N 1.881 122.353 120.200 0.452 0.000 2.275 230 E HA 0.547 4.897 4.350 -0.001 0.000 0.270 230 E C -1.976 174.859 176.600 0.391 0.000 0.882 230 E CA -0.628 55.973 56.400 0.336 0.000 0.758 230 E CB 1.546 31.386 29.700 0.234 0.000 1.195 230 E HN 0.486 nan 8.360 nan 0.000 0.419 231 F N 1.479 121.599 119.950 0.284 0.000 2.650 231 F HA 0.696 5.223 4.527 -0.001 0.000 0.320 231 F C -1.000 174.937 175.800 0.227 0.000 1.091 231 F CA -0.997 57.152 58.000 0.249 0.000 0.962 231 F CB 1.086 40.279 39.000 0.322 0.000 1.363 231 F HN 0.296 nan 8.300 nan 0.000 0.482 232 D N 0.717 121.317 120.400 0.334 0.000 2.497 232 D HA 0.290 4.929 4.640 -0.001 0.000 0.243 232 D C 0.450 176.962 176.300 0.353 0.000 1.039 232 D CA -0.817 53.317 54.000 0.224 0.000 1.052 232 D CB 1.008 41.920 40.800 0.186 0.000 1.344 232 D HN 0.514 nan 8.370 nan 0.000 0.553 233 M N -0.233 119.462 119.600 0.158 0.000 2.630 233 M HA 0.047 4.527 4.480 -0.001 0.000 0.254 233 M C 1.111 177.678 176.300 0.445 0.000 1.092 233 M CA 0.607 55.962 55.300 0.091 0.000 1.087 233 M CB -0.549 31.786 32.600 -0.440 0.000 1.453 233 M HN 0.429 nan 8.290 nan 0.000 0.509 234 M N -0.625 119.211 119.600 0.394 0.000 2.659 234 M HA 0.144 4.623 4.480 -0.001 0.000 0.243 234 M C 1.202 177.715 176.300 0.355 0.000 1.111 234 M CA 0.469 55.966 55.300 0.328 0.000 1.070 234 M CB -1.191 31.439 32.600 0.051 0.000 1.525 234 M HN 0.477 nan 8.290 nan 0.000 0.517 235 G N 1.247 110.268 108.800 0.369 0.000 2.143 235 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 235 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 235 G C 0.133 175.065 174.900 0.053 0.000 0.991 235 G CA 0.298 45.533 45.100 0.225 0.000 0.689 235 G HN 0.541 nan 8.290 nan 0.000 0.522 236 Q N 0.328 120.080 119.800 -0.080 0.000 2.295 236 Q HA 0.468 4.807 4.340 -0.001 0.000 0.259 236 Q C 0.334 176.336 176.000 0.003 0.000 0.976 236 Q CA -0.517 55.082 55.803 -0.339 0.000 0.923 236 Q CB 0.885 29.249 28.738 -0.624 0.000 1.185 236 Q HN 0.202 nan 8.270 nan 0.000 0.410 237 V N 7.546 127.473 119.914 0.021 0.000 2.370 237 V HA -0.024 4.096 4.120 -0.001 0.000 0.257 237 V C 1.076 177.243 176.094 0.122 0.000 1.064 237 V CA 0.328 62.729 62.300 0.169 0.000 0.975 237 V CB 0.240 32.160 31.823 0.162 0.000 1.067 237 V HN 0.897 nan 8.190 nan 0.000 0.485 238 L N 3.239 124.551 121.223 0.148 0.000 2.209 238 L HA 0.224 4.563 4.340 -0.001 0.000 0.207 238 L C 0.891 177.785 176.870 0.041 0.000 1.094 238 L CA 1.047 55.932 54.840 0.075 0.000 0.790 238 L CB 0.127 42.228 42.059 0.070 0.000 0.932 238 L HN 0.591 nan 8.230 nan 0.000 0.447 239 E N -0.508 119.725 120.200 0.055 0.000 2.314 239 E HA 0.296 4.645 4.350 -0.001 0.000 0.272 239 E C -1.326 175.174 176.600 -0.166 0.000 0.884 239 E CA -0.494 55.819 56.400 -0.147 0.000 0.753 239 E CB 2.541 32.157 29.700 -0.140 0.000 1.213 239 E HN -0.165 nan 8.360 nan 0.000 0.432 240 D N 1.892 122.021 120.400 -0.453 0.000 2.386 240 D HA 0.172 4.811 4.640 -0.001 0.000 0.247 240 D C -1.438 174.456 176.300 -0.676 0.000 1.336 240 D CA -0.363 53.419 54.000 -0.363 0.000 0.976 240 D CB 0.467 41.295 40.800 0.046 0.000 1.257 240 D HN 0.425 nan 8.370 nan 0.000 0.570 241 H N 2.260 120.895 119.070 -0.725 0.000 2.489 241 H HA 0.324 4.880 4.556 -0.001 0.000 0.343 241 H C 0.111 175.089 175.328 -0.582 0.000 1.086 241 H CA -0.548 55.085 56.048 -0.692 0.000 1.198 241 H CB 1.777 30.862 29.762 -1.129 0.000 1.490 241 H HN 0.164 nan 8.280 nan 0.000 0.504 242 K N 2.556 122.750 120.400 -0.342 0.000 2.355 242 K HA 0.156 4.475 4.320 -0.001 0.000 0.270 242 K C 0.440 176.964 176.600 -0.126 0.000 1.003 242 K CA -0.340 55.663 56.287 -0.474 0.000 0.957 242 K CB 0.959 33.262 32.500 -0.327 0.000 0.939 242 K HN 0.308 nan 8.250 nan 0.000 0.482 243 L N 3.905 125.099 121.223 -0.048 0.000 2.483 243 L HA 0.077 4.416 4.340 -0.001 0.000 0.276 243 L C -1.844 175.097 176.870 0.118 0.000 1.213 243 L CA -1.827 53.090 54.840 0.129 0.000 0.843 243 L CB -0.129 42.023 42.059 0.156 0.000 1.107 243 L HN 0.389 nan 8.230 nan 0.000 0.487 244 P HA -0.015 nan 4.420 nan 0.000 0.267 244 P C 0.132 177.521 177.300 0.149 0.000 1.200 244 P CA -0.193 63.017 63.100 0.183 0.000 0.772 244 P CB 0.388 32.252 31.700 0.272 0.000 0.855 245 R N 1.711 122.238 120.500 0.045 0.000 2.193 245 R HA -0.080 4.259 4.340 -0.001 0.000 0.229 245 R C 1.810 178.026 176.300 -0.141 0.000 1.110 245 R CA 1.801 57.880 56.100 -0.035 0.000 0.988 245 R CB -1.401 28.873 30.300 -0.043 0.000 0.871 245 R HN 0.530 nan 8.270 nan 0.000 0.458 246 G N 0.055 108.709 108.800 -0.243 0.000 2.650 246 G HA2 0.028 3.987 3.960 -0.001 0.000 0.214 246 G HA3 0.028 3.987 3.960 -0.001 0.000 0.214 246 G C -0.118 174.239 174.900 -0.906 0.000 1.136 246 G CA 0.001 44.726 45.100 -0.625 0.000 0.789 246 G HN 0.194 nan 8.290 nan 0.000 0.536 247 F N -0.516 119.378 119.950 -0.093 0.000 2.579 247 F HA 0.789 5.315 4.527 -0.001 0.000 0.324 247 F C 0.295 176.045 175.800 -0.084 0.000 1.058 247 F CA -1.032 56.909 58.000 -0.098 0.000 0.944 247 F CB 2.197 41.164 39.000 -0.054 0.000 1.245 247 F HN 0.088 nan 8.300 nan 0.000 0.477 248 A N 0.050 122.953 122.820 0.138 0.000 2.593 248 A HA 0.669 4.988 4.320 -0.001 0.000 0.290 248 A C -1.567 176.140 177.584 0.204 0.000 1.126 248 A CA -0.873 51.238 52.037 0.122 0.000 0.695 248 A CB 0.912 19.844 19.000 -0.113 0.000 1.290 248 A HN 0.796 nan 8.150 nan 0.000 0.414 249 D N -0.742 119.841 120.400 0.305 0.000 2.956 249 D HA -0.097 4.542 4.640 -0.001 0.000 0.240 249 D C 0.171 176.589 176.300 0.197 0.000 1.141 249 D CA 1.457 55.630 54.000 0.290 0.000 0.820 249 D CB -1.328 39.648 40.800 0.294 0.000 0.988 249 D HN 1.284 nan 8.370 nan 0.000 0.417 250 A N 1.309 124.245 122.820 0.193 0.000 2.354 250 A HA 0.620 4.939 4.320 -0.001 0.000 0.281 250 A C 0.975 178.645 177.584 0.143 0.000 1.174 250 A CA 0.528 52.651 52.037 0.144 0.000 0.828 250 A CB 0.724 19.809 19.000 0.142 0.000 1.099 250 A HN 0.420 nan 8.150 nan 0.000 0.516 251 T N -0.801 113.821 114.554 0.113 0.000 2.864 251 T HA 0.647 4.996 4.350 -0.001 0.000 0.299 251 T C 0.298 175.055 174.700 0.094 0.000 1.166 251 T CA 0.080 62.216 62.100 0.060 0.000 1.007 251 T CB 0.981 69.894 68.868 0.075 0.000 1.219 251 T HN 0.986 nan 8.240 nan 0.000 0.506 252 H N -1.247 117.767 119.070 -0.094 0.000 4.829 252 H HA -0.125 4.430 4.556 -0.001 0.000 0.080 252 H C 0.006 175.443 175.328 0.181 0.000 0.582 252 H CA 2.248 58.289 56.048 -0.011 0.000 1.075 252 H CB -1.024 28.763 29.762 0.042 0.000 0.466 252 H HN 0.921 nan 8.280 nan 0.000 0.746 253 E N 0.020 120.359 120.200 0.232 0.000 2.372 253 E HA 0.590 4.939 4.350 -0.001 0.000 0.279 253 E C -1.418 175.238 176.600 0.092 0.000 0.946 253 E CA -0.079 56.442 56.400 0.203 0.000 0.769 253 E CB 1.864 31.685 29.700 0.202 0.000 1.230 253 E HN 0.331 nan 8.360 nan 0.000 0.442 254 S N 3.383 119.122 115.700 0.065 0.000 2.649 254 S HA 0.689 5.158 4.470 -0.001 0.000 0.274 254 S C -1.540 173.020 174.600 -0.065 0.000 1.176 254 S CA -0.803 57.379 58.200 -0.029 0.000 0.988 254 S CB 0.850 64.063 63.200 0.021 0.000 1.071 254 S HN 0.497 nan 8.310 nan 0.000 0.478 255 I N 2.005 122.489 120.570 -0.143 0.000 2.512 255 I HA 0.478 4.648 4.170 -0.001 0.000 0.287 255 I C -0.366 175.626 176.117 -0.208 0.000 1.069 255 I CA -0.533 60.663 61.300 -0.173 0.000 1.056 255 I CB 1.906 39.789 38.000 -0.195 0.000 1.229 255 I HN 0.945 nan 8.210 nan 0.000 0.429 256 E N 4.847 124.931 120.200 -0.194 0.000 2.376 256 E HA 0.268 4.617 4.350 -0.001 0.000 0.266 256 E C -0.293 176.189 176.600 -0.196 0.000 1.009 256 E CA -0.124 56.159 56.400 -0.195 0.000 0.902 256 E CB 0.656 30.262 29.700 -0.156 0.000 0.972 256 E HN 0.705 nan 8.360 nan 0.000 0.439 257 T N 1.218 115.629 114.554 -0.238 0.000 2.862 257 T HA 0.320 4.669 4.350 -0.001 0.000 0.276 257 T C -1.850 172.754 174.700 -0.159 0.000 0.974 257 T CA -1.592 60.350 62.100 -0.263 0.000 0.966 257 T CB 1.227 69.730 68.868 -0.608 0.000 1.072 257 T HN 0.267 nan 8.240 nan 0.000 0.538 258 P HA 0.038 nan 4.420 nan 0.000 0.223 258 P C 0.814 178.081 177.300 -0.054 0.000 1.151 258 P CA 0.552 63.630 63.100 -0.037 0.000 0.787 258 P CB -0.031 31.692 31.700 0.037 0.000 0.788 259 N N -0.865 117.779 118.700 -0.093 0.000 2.449 259 N HA 0.060 4.799 4.740 -0.001 0.000 0.191 259 N C 1.429 176.887 175.510 -0.087 0.000 1.161 259 N CA 1.064 54.067 53.050 -0.079 0.000 0.863 259 N CB -0.114 38.318 38.487 -0.092 0.000 0.980 259 N HN 0.178 nan 8.380 nan 0.000 0.458 260 G N 0.578 109.320 108.800 -0.097 0.000 2.217 260 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.246 260 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.246 260 G C 0.522 175.363 174.900 -0.099 0.000 0.990 260 G CA 0.755 45.807 45.100 -0.080 0.000 0.627 260 G HN 0.559 nan 8.290 nan 0.000 0.522 261 T N -1.713 112.751 114.554 -0.149 0.000 2.788 261 T HA 0.689 5.039 4.350 -0.001 0.000 0.280 261 T C -0.048 174.502 174.700 -0.249 0.000 0.984 261 T CA -0.052 61.938 62.100 -0.184 0.000 0.972 261 T CB 2.455 71.208 68.868 -0.193 0.000 1.039 261 T HN 0.953 nan 8.240 nan 0.000 0.530 262 V N 1.439 121.158 119.914 -0.326 0.000 2.577 262 V HA 0.431 4.550 4.120 -0.001 0.000 0.303 262 V C -0.387 175.462 176.094 -0.409 0.000 1.042 262 V CA -0.946 61.098 62.300 -0.427 0.000 0.872 262 V CB 1.514 32.902 31.823 -0.725 0.000 0.998 262 V HN 0.813 nan 8.190 nan 0.000 0.423 263 L N 5.830 126.858 121.223 -0.324 0.000 2.289 263 L HA 0.664 5.003 4.340 -0.001 0.000 0.285 263 L C -0.544 176.175 176.870 -0.251 0.000 1.049 263 L CA -0.162 54.525 54.840 -0.256 0.000 0.804 263 L CB 1.180 43.114 42.059 -0.209 0.000 1.195 263 L HN 0.420 nan 8.230 nan 0.000 0.428 264 L N 3.013 124.097 121.223 -0.231 0.000 2.309 264 L HA 0.680 5.020 4.340 -0.001 0.000 0.261 264 L C -0.354 176.449 176.870 -0.112 0.000 1.021 264 L CA -0.952 53.779 54.840 -0.183 0.000 0.823 264 L CB 1.946 43.859 42.059 -0.244 0.000 1.366 264 L HN 0.439 nan 8.230 nan 0.000 0.423 265 R N 1.875 122.342 120.500 -0.055 0.000 2.337 265 R HA 0.659 4.998 4.340 -0.001 0.000 0.319 265 R C -1.086 175.216 176.300 0.002 0.000 0.954 265 R CA -0.306 55.776 56.100 -0.030 0.000 0.840 265 R CB 1.231 31.522 30.300 -0.014 0.000 1.164 265 R HN 0.585 nan 8.270 nan 0.000 0.472 266 V N 0.531 120.455 119.914 0.017 0.000 3.105 266 V HA 0.961 5.080 4.120 -0.001 0.000 0.311 266 V C -0.022 176.141 176.094 0.115 0.000 1.282 266 V CA -0.848 61.492 62.300 0.066 0.000 1.065 266 V CB 1.737 33.589 31.823 0.048 0.000 1.136 266 V HN 0.615 nan 8.190 nan 0.000 0.469 267 G N -0.148 108.728 108.800 0.126 0.000 2.473 267 G HA2 0.609 4.568 3.960 -0.001 0.000 0.321 267 G HA3 0.609 4.568 3.960 -0.001 0.000 0.321 267 G C -1.349 173.568 174.900 0.029 0.000 1.200 267 G CA -0.945 44.207 45.100 0.086 0.000 0.963 267 G HN 0.918 nan 8.290 nan 0.000 0.483 268 K N 0.596 120.857 120.400 -0.231 0.000 2.248 268 K HA 0.440 4.760 4.320 -0.001 0.000 0.281 268 K C 0.596 177.064 176.600 -0.220 0.000 1.054 268 K CA -0.335 55.751 56.287 -0.335 0.000 0.903 268 K CB 0.577 32.794 32.500 -0.472 0.000 1.077 268 K HN 0.525 nan 8.250 nan 0.000 0.474 269 S N 3.440 118.964 115.700 -0.293 0.000 2.584 269 S HA 0.211 4.680 4.470 -0.001 0.000 0.273 269 S C -0.297 174.184 174.600 -0.198 0.000 1.311 269 S CA -0.554 57.475 58.200 -0.286 0.000 1.034 269 S CB 0.303 63.258 63.200 -0.408 0.000 0.939 269 S HN 0.777 nan 8.310 nan 0.000 0.513 270 N N -0.519 118.108 118.700 -0.121 0.000 2.725 270 N HA -0.235 4.505 4.740 -0.001 0.000 0.251 270 N C -1.078 174.492 175.510 0.100 0.000 1.031 270 N CA 0.652 53.691 53.050 -0.019 0.000 0.720 270 N CB -1.642 36.768 38.487 -0.129 0.000 0.930 270 N HN 0.734 nan 8.380 nan 0.000 0.543 271 Y N 1.122 121.396 120.300 -0.044 0.000 2.359 271 Y HA 0.226 4.776 4.550 -0.001 0.000 0.334 271 Y C 0.767 176.617 175.900 -0.084 0.000 1.058 271 Y CA -0.729 57.338 58.100 -0.054 0.000 1.244 271 Y CB 0.575 38.998 38.460 -0.061 0.000 1.187 271 Y HN 0.122 nan 8.280 nan 0.000 0.510 272 R N 7.032 127.259 120.500 -0.455 0.000 2.198 272 R HA 0.330 4.669 4.340 -0.001 0.000 0.339 272 R C -0.463 175.553 176.300 -0.472 0.000 1.020 272 R CA -0.513 55.267 56.100 -0.533 0.000 0.864 272 R CB 0.367 30.374 30.300 -0.488 0.000 1.105 272 R HN 0.832 nan 8.270 nan 0.000 0.463 273 R N 2.253 122.619 120.500 -0.223 0.000 2.679 273 R HA 0.005 4.344 4.340 -0.001 0.000 0.269 273 R C 0.551 176.781 176.300 -0.116 0.000 1.076 273 R CA -0.543 55.520 56.100 -0.060 0.000 1.160 273 R CB 0.536 30.812 30.300 -0.038 0.000 1.054 273 R HN 0.650 nan 8.270 nan 0.000 0.507 274 D N 1.206 121.573 120.400 -0.055 0.000 2.190 274 D HA -0.180 4.459 4.640 -0.001 0.000 0.200 274 D C 0.912 177.182 176.300 -0.050 0.000 0.992 274 D CA 1.512 55.479 54.000 -0.055 0.000 0.854 274 D CB -0.188 40.596 40.800 -0.027 0.000 0.936 274 D HN 0.580 nan 8.370 nan 0.000 0.462 275 D N -1.202 119.178 120.400 -0.034 0.000 2.336 275 D HA 0.121 4.761 4.640 -0.001 0.000 0.229 275 D C 1.581 177.851 176.300 -0.050 0.000 1.061 275 D CA 0.714 54.701 54.000 -0.021 0.000 0.875 275 D CB -0.282 40.530 40.800 0.020 0.000 0.904 275 D HN 0.227 nan 8.370 nan 0.000 0.525 276 G N -0.579 108.156 108.800 -0.110 0.000 2.212 276 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.266 276 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.266 276 G C 0.306 175.071 174.900 -0.225 0.000 0.978 276 G CA 0.310 45.311 45.100 -0.165 0.000 0.632 276 G HN 0.421 nan 8.290 nan 0.000 0.537 277 V N 1.357 121.181 119.914 -0.151 0.000 2.637 277 V HA 0.410 4.529 4.120 -0.001 0.000 0.296 277 V C 0.677 176.624 176.094 -0.245 0.000 1.046 277 V CA -0.118 62.111 62.300 -0.118 0.000 1.066 277 V CB 0.974 32.775 31.823 -0.037 0.000 0.968 277 V HN 0.409 nan 8.190 nan 0.000 0.483 278 H N 2.373 121.404 119.070 -0.066 0.000 2.467 278 H HA 0.634 5.189 4.556 -0.001 0.000 0.326 278 H C -0.075 175.197 175.328 -0.093 0.000 1.094 278 H CA -0.336 55.673 56.048 -0.064 0.000 1.253 278 H CB 1.591 31.324 29.762 -0.049 0.000 1.439 278 H HN 0.619 nan 8.280 nan 0.000 0.479 279 V N 0.437 120.358 119.914 0.012 0.000 3.040 279 V HA 0.562 4.682 4.120 -0.001 0.000 0.312 279 V C 0.003 176.087 176.094 -0.016 0.000 1.115 279 V CA -0.983 61.278 62.300 -0.065 0.000 0.998 279 V CB 2.166 33.819 31.823 -0.283 0.000 1.042 279 V HN 0.697 nan 8.190 nan 0.000 0.433 280 T N 3.016 117.545 114.554 -0.043 0.000 2.761 280 T HA 0.459 4.808 4.350 -0.001 0.000 0.296 280 T C 0.512 175.186 174.700 -0.042 0.000 0.934 280 T CA 0.458 62.509 62.100 -0.081 0.000 1.091 280 T CB 0.404 69.178 68.868 -0.157 0.000 0.896 280 T HN 1.253 nan 8.240 nan 0.000 0.515 281 T N 1.487 115.997 114.554 -0.073 0.000 2.868 281 T HA 0.466 4.816 4.350 -0.001 0.000 0.292 281 T C 0.115 174.831 174.700 0.028 0.000 1.028 281 T CA -0.942 61.130 62.100 -0.047 0.000 1.059 281 T CB 0.378 69.187 68.868 -0.099 0.000 0.991 281 T HN 0.319 nan 8.240 nan 0.000 0.531 282 I N 2.795 123.392 120.570 0.046 0.000 2.328 282 I HA 0.354 4.524 4.170 -0.001 0.000 0.287 282 I C 1.086 177.132 176.117 -0.118 0.000 1.012 282 I CA -0.561 60.729 61.300 -0.016 0.000 1.195 282 I CB 0.667 38.661 38.000 -0.010 0.000 1.350 282 I HN 0.899 nan 8.210 nan 0.000 0.464 283 R N 3.410 123.833 120.500 -0.129 0.000 3.502 283 R HA -0.201 4.138 4.340 -0.001 0.000 0.266 283 R C -0.499 175.652 176.300 -0.248 0.000 1.077 283 R CA 1.030 56.993 56.100 -0.229 0.000 0.718 283 R CB -1.470 28.554 30.300 -0.460 0.000 1.120 283 R HN 0.819 nan 8.270 nan 0.000 0.457 284 D N -1.994 118.362 120.400 -0.074 0.000 2.582 284 D HA 0.139 4.779 4.640 -0.001 0.000 0.246 284 D C -0.291 176.011 176.300 0.003 0.000 1.334 284 D CA -0.238 53.704 54.000 -0.097 0.000 0.805 284 D CB 0.202 40.975 40.800 -0.045 0.000 1.087 284 D HN 0.338 nan 8.370 nan 0.000 0.499 285 H N -0.220 118.861 119.070 0.019 0.000 2.717 285 H HA 0.570 5.125 4.556 -0.001 0.000 0.366 285 H C -0.581 174.750 175.328 0.006 0.000 1.132 285 H CA -0.685 55.411 56.048 0.079 0.000 1.180 285 H CB 1.798 31.654 29.762 0.158 0.000 1.678 285 H HN -0.089 nan 8.280 nan 0.000 0.537 286 I N 3.724 124.382 120.570 0.145 0.000 2.433 286 I HA 0.277 4.446 4.170 -0.001 0.000 0.292 286 I C -0.433 175.753 176.117 0.116 0.000 1.001 286 I CA -0.463 60.884 61.300 0.078 0.000 1.119 286 I CB 1.262 39.263 38.000 0.003 0.000 1.289 286 I HN 0.390 nan 8.210 nan 0.000 0.438 287 L N 4.783 125.974 121.223 -0.053 0.000 2.334 287 L HA 0.503 4.842 4.340 -0.001 0.000 0.276 287 L C 0.108 176.954 176.870 -0.040 0.000 1.014 287 L CA -0.604 54.161 54.840 -0.126 0.000 0.815 287 L CB 2.241 44.093 42.059 -0.344 0.000 1.268 287 L HN 0.585 nan 8.230 nan 0.000 0.428 288 E N 2.505 122.712 120.200 0.012 0.000 2.145 288 E HA 0.546 4.895 4.350 -0.001 0.000 0.270 288 E C -1.349 175.171 176.600 -0.133 0.000 0.906 288 E CA -0.659 55.711 56.400 -0.051 0.000 0.761 288 E CB 1.810 31.547 29.700 0.061 0.000 1.116 288 E HN 0.410 nan 8.360 nan 0.000 0.408 289 V N 1.226 121.014 119.914 -0.210 0.000 2.914 289 V HA 0.577 4.696 4.120 -0.001 0.000 0.314 289 V C -0.532 175.467 176.094 -0.159 0.000 1.084 289 V CA -1.026 61.169 62.300 -0.176 0.000 0.963 289 V CB 1.772 33.478 31.823 -0.195 0.000 1.025 289 V HN 0.744 nan 8.190 nan 0.000 0.432 290 D N 1.687 122.042 120.400 -0.074 0.000 2.466 290 D HA 0.334 4.974 4.640 -0.001 0.000 0.262 290 D C 0.492 176.809 176.300 0.029 0.000 1.177 290 D CA -0.829 53.148 54.000 -0.039 0.000 1.035 290 D CB 0.901 41.684 40.800 -0.027 0.000 1.105 290 D HN 0.559 nan 8.370 nan 0.000 0.551 291 K N -0.502 119.938 120.400 0.067 0.000 2.555 291 K HA 0.041 4.361 4.320 -0.001 0.000 0.193 291 K C 0.947 177.585 176.600 0.063 0.000 1.032 291 K CA 0.221 56.592 56.287 0.140 0.000 1.004 291 K CB -0.084 32.514 32.500 0.164 0.000 0.804 291 K HN 0.232 nan 8.250 nan 0.000 0.496 292 S N -0.110 115.597 115.700 0.012 0.000 2.548 292 S HA 0.082 4.551 4.470 -0.001 0.000 0.215 292 S C 1.273 175.843 174.600 -0.049 0.000 0.976 292 S CA 0.545 58.761 58.200 0.027 0.000 0.908 292 S CB 0.560 63.778 63.200 0.031 0.000 0.781 292 S HN 0.610 nan 8.310 nan 0.000 0.519 293 G N 2.037 110.729 108.800 -0.182 0.000 2.159 293 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.256 293 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.256 293 G C 0.065 174.984 174.900 0.032 0.000 0.977 293 G CA -0.189 44.859 45.100 -0.087 0.000 0.652 293 G HN 0.441 nan 8.290 nan 0.000 0.531 294 R N -0.383 120.123 120.500 0.010 0.000 2.531 294 R HA 0.492 4.831 4.340 -0.001 0.000 0.273 294 R C 0.381 176.679 176.300 -0.003 0.000 1.070 294 R CA -0.585 55.524 56.100 0.015 0.000 1.112 294 R CB 1.364 31.669 30.300 0.008 0.000 1.049 294 R HN 0.067 nan 8.270 nan 0.000 0.508 295 V N 3.385 123.303 119.914 0.006 0.000 2.439 295 V HA -0.016 4.103 4.120 -0.001 0.000 0.271 295 V C 1.143 177.214 176.094 -0.039 0.000 1.040 295 V CA 0.118 62.406 62.300 -0.021 0.000 1.002 295 V CB 1.202 33.039 31.823 0.023 0.000 1.000 295 V HN 0.670 nan 8.190 nan 0.000 0.477 296 V N 2.787 122.661 119.914 -0.066 0.000 2.685 296 V HA 0.175 4.295 4.120 -0.001 0.000 0.244 296 V C 0.493 176.520 176.094 -0.112 0.000 1.054 296 V CA 1.178 63.433 62.300 -0.074 0.000 1.076 296 V CB 0.058 31.837 31.823 -0.072 0.000 0.725 296 V HN 0.964 nan 8.190 nan 0.000 0.467 297 D N -1.835 118.479 120.400 -0.143 0.000 2.623 297 D HA 0.428 5.068 4.640 -0.001 0.000 0.241 297 D C -1.760 174.380 176.300 -0.267 0.000 1.241 297 D CA -0.072 53.759 54.000 -0.282 0.000 0.788 297 D CB 2.782 43.295 40.800 -0.478 0.000 1.413 297 D HN -0.084 nan 8.370 nan 0.000 0.429 298 V N 2.219 121.923 119.914 -0.351 0.000 2.760 298 V HA 0.660 4.779 4.120 -0.001 0.000 0.309 298 V C -1.496 174.482 176.094 -0.193 0.000 1.077 298 V CA -0.618 61.597 62.300 -0.141 0.000 0.910 298 V CB 2.117 33.950 31.823 0.015 0.000 1.008 298 V HN 0.515 nan 8.190 nan 0.000 0.424 299 W N 4.617 125.911 121.300 -0.011 0.000 2.296 299 W HA 0.350 5.009 4.660 -0.001 0.000 0.316 299 W C -0.441 176.046 176.519 -0.054 0.000 1.022 299 W CA -0.505 56.830 57.345 -0.018 0.000 1.324 299 W CB 1.728 31.162 29.460 -0.043 0.000 1.227 299 W HN 0.694 nan 8.180 nan 0.000 0.409 300 D N 3.831 124.296 120.400 0.107 0.000 2.393 300 D HA 0.131 4.770 4.640 -0.001 0.000 0.232 300 D C 0.940 177.205 176.300 -0.059 0.000 1.192 300 D CA 0.053 53.964 54.000 -0.149 0.000 0.882 300 D CB 0.778 41.636 40.800 0.096 0.000 1.038 300 D HN 0.302 nan 8.370 nan 0.000 0.499 301 L N 2.676 123.841 121.223 -0.097 0.000 2.291 301 L HA -0.098 4.241 4.340 -0.001 0.000 0.214 301 L C 2.409 179.445 176.870 0.277 0.000 1.120 301 L CA 1.191 56.120 54.840 0.148 0.000 0.799 301 L CB -0.574 41.579 42.059 0.157 0.000 0.925 301 L HN 0.480 nan 8.230 nan 0.000 0.446 302 T N -3.359 111.310 114.554 0.192 0.000 2.977 302 T HA -0.118 4.232 4.350 -0.001 0.000 0.271 302 T C 1.580 176.278 174.700 -0.004 0.000 1.105 302 T CA 0.781 62.902 62.100 0.035 0.000 1.116 302 T CB -0.051 68.831 68.868 0.022 0.000 0.878 302 T HN 0.180 nan 8.240 nan 0.000 0.509 303 K N -0.061 120.377 120.400 0.064 0.000 2.373 303 K HA 0.444 4.763 4.320 -0.001 0.000 0.200 303 K C 1.530 178.168 176.600 0.063 0.000 1.054 303 K CA 0.051 56.370 56.287 0.054 0.000 1.065 303 K CB 0.494 33.034 32.500 0.068 0.000 0.886 303 K HN 0.449 nan 8.250 nan 0.000 0.546 304 I N 0.023 120.651 120.570 0.097 0.000 3.300 304 I HA 0.051 4.221 4.170 -0.001 0.000 0.279 304 I C 0.997 177.196 176.117 0.136 0.000 1.172 304 I CA 0.279 61.647 61.300 0.113 0.000 1.431 304 I CB 0.311 38.395 38.000 0.139 0.000 1.240 304 I HN -0.113 nan 8.210 nan 0.000 0.453 305 L N -0.139 121.200 121.223 0.192 0.000 2.687 305 L HA 0.369 4.708 4.340 -0.001 0.000 0.252 305 L C -0.465 176.485 176.870 0.132 0.000 1.115 305 L CA -0.660 54.339 54.840 0.265 0.000 0.893 305 L CB 0.471 42.803 42.059 0.454 0.000 1.670 305 L HN -0.083 nan 8.230 nan 0.000 0.531 306 D N -0.295 120.193 120.400 0.147 0.000 2.460 306 D HA 0.273 4.912 4.640 -0.001 0.000 0.232 306 D C -2.127 174.043 176.300 -0.217 0.000 1.079 306 D CA -1.975 51.997 54.000 -0.047 0.000 0.864 306 D CB 1.573 42.374 40.800 0.001 0.000 1.048 306 D HN 0.052 nan 8.370 nan 0.000 0.523 307 P HA 0.037 nan 4.420 nan 0.000 0.245 307 P C 0.396 177.467 177.300 -0.383 0.000 1.212 307 P CA 0.570 63.099 63.100 -0.951 0.000 0.774 307 P CB 0.170 31.010 31.700 -1.432 0.000 0.999 308 K N -0.850 119.412 120.400 -0.231 0.000 2.358 308 K HA 0.133 4.452 4.320 -0.001 0.000 0.197 308 K C 0.827 177.368 176.600 -0.098 0.000 1.025 308 K CA -0.349 55.861 56.287 -0.128 0.000 1.104 308 K CB 0.352 32.788 32.500 -0.107 0.000 0.855 308 K HN 0.009 nan 8.250 nan 0.000 0.531 309 R N 3.187 123.612 120.500 -0.125 0.000 2.343 309 R HA -0.030 4.309 4.340 -0.001 0.000 0.326 309 R C -0.372 175.857 176.300 -0.118 0.000 1.055 309 R CA 0.165 56.156 56.100 -0.182 0.000 0.961 309 R CB 0.319 30.389 30.300 -0.383 0.000 0.978 309 R HN 0.178 nan 8.270 nan 0.000 0.443 310 D N 3.914 124.254 120.400 -0.100 0.000 2.462 310 D HA 0.050 4.689 4.640 -0.001 0.000 0.221 310 D C 1.027 177.285 176.300 -0.069 0.000 1.173 310 D CA 0.097 54.062 54.000 -0.059 0.000 0.831 310 D CB 0.587 41.366 40.800 -0.036 0.000 1.001 310 D HN 0.463 nan 8.370 nan 0.000 0.499 311 A N 0.768 123.524 122.820 -0.108 0.000 1.873 311 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 311 A C 1.967 179.531 177.584 -0.034 0.000 1.193 311 A CA 1.515 53.506 52.037 -0.078 0.000 0.629 311 A CB -0.576 18.350 19.000 -0.123 0.000 0.826 311 A HN 0.329 nan 8.150 nan 0.000 0.447 312 L N -0.784 120.418 121.223 -0.035 0.000 2.162 312 L HA 0.149 4.489 4.340 -0.001 0.000 0.205 312 L C 2.185 179.026 176.870 -0.048 0.000 1.086 312 L CA 1.200 56.042 54.840 0.002 0.000 0.778 312 L CB -0.570 41.514 42.059 0.041 0.000 0.928 312 L HN 0.365 nan 8.230 nan 0.000 0.446 313 L N -0.257 120.925 121.223 -0.069 0.000 2.043 313 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 313 L C 2.325 179.143 176.870 -0.086 0.000 1.075 313 L CA 1.521 56.293 54.840 -0.115 0.000 0.752 313 L CB -1.145 40.887 42.059 -0.045 0.000 0.891 313 L HN 0.478 nan 8.230 nan 0.000 0.432 314 G N -1.234 107.535 108.800 -0.051 0.000 2.650 314 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.214 314 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.214 314 G C 1.257 176.137 174.900 -0.033 0.000 1.136 314 G CA 0.515 45.592 45.100 -0.038 0.000 0.789 314 G HN 0.435 nan 8.290 nan 0.000 0.536 315 A N -0.049 122.753 122.820 -0.029 0.000 2.462 315 A HA 0.644 4.963 4.320 -0.001 0.000 0.261 315 A C 0.536 178.106 177.584 -0.023 0.000 1.323 315 A CA -0.275 51.752 52.037 -0.017 0.000 0.913 315 A CB -0.087 18.916 19.000 0.005 0.000 1.028 315 A HN 0.283 nan 8.150 nan 0.000 0.511 316 L N -0.597 120.603 121.223 -0.039 0.000 2.334 316 L HA 0.355 4.694 4.340 -0.001 0.000 0.270 316 L C -0.505 176.354 176.870 -0.019 0.000 1.018 316 L CA -0.977 53.841 54.840 -0.037 0.000 0.811 316 L CB 1.553 43.557 42.059 -0.092 0.000 1.271 316 L HN 0.129 nan 8.230 nan 0.000 0.443 317 D N 0.786 121.191 120.400 0.008 0.000 2.325 317 D HA 0.264 4.903 4.640 -0.001 0.000 0.251 317 D C 0.775 177.078 176.300 0.005 0.000 1.196 317 D CA 0.100 54.103 54.000 0.004 0.000 0.866 317 D CB 1.876 42.696 40.800 0.034 0.000 1.101 317 D HN 0.573 nan 8.370 nan 0.000 0.476 318 A N 3.924 126.737 122.820 -0.013 0.000 1.903 318 A HA -0.026 4.293 4.320 -0.001 0.000 0.219 318 A C 1.542 179.152 177.584 0.043 0.000 1.191 318 A CA 1.687 53.730 52.037 0.010 0.000 0.638 318 A CB -1.285 17.711 19.000 -0.007 0.000 0.823 318 A HN 0.621 nan 8.150 nan 0.000 0.451 328 A N 0.909 123.735 122.820 0.011 0.000 2.511 328 A HA 0.709 5.028 4.320 -0.001 0.000 0.340 328 A C -0.393 177.130 177.584 -0.102 0.000 1.396 328 A CA -0.322 51.717 52.037 0.004 0.000 0.887 328 A CB -0.071 18.946 19.000 0.027 0.000 1.145 328 A HN 0.636 nan 8.150 nan 0.000 0.497 329 H N 1.740 120.807 119.070 -0.005 0.000 2.505 329 H HA 0.474 5.029 4.556 -0.001 0.000 0.260 329 H C 0.591 175.870 175.328 -0.082 0.000 1.232 329 H CA 0.261 56.291 56.048 -0.028 0.000 0.991 329 H CB 0.548 30.304 29.762 -0.010 0.000 1.729 329 H HN 0.760 nan 8.280 nan 0.000 0.561 330 A N -0.820 121.977 122.820 -0.038 0.000 2.287 330 A HA 0.519 4.839 4.320 -0.001 0.000 0.273 330 A C 1.296 178.796 177.584 -0.139 0.000 1.091 330 A CA 0.152 52.051 52.037 -0.229 0.000 0.817 330 A CB 0.028 18.739 19.000 -0.482 0.000 1.069 330 A HN 0.576 nan 8.150 nan 0.000 0.492 331 G N -0.302 108.396 108.800 -0.170 0.000 2.198 331 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.260 331 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.260 331 G C -0.116 174.749 174.900 -0.058 0.000 1.025 331 G CA 0.642 45.689 45.100 -0.089 0.000 0.769 331 G HN 0.951 nan 8.290 nan 0.000 0.507 332 Q N -0.670 119.095 119.800 -0.059 0.000 2.292 332 Q HA 0.438 4.777 4.340 -0.001 0.000 0.270 332 Q C -0.200 175.773 176.000 -0.045 0.000 1.024 332 Q CA -0.708 55.067 55.803 -0.047 0.000 0.768 332 Q CB 1.915 30.623 28.738 -0.050 0.000 1.250 332 Q HN 0.446 nan 8.270 nan 0.000 0.447 333 Q N 1.524 121.301 119.800 -0.039 0.000 2.311 333 Q HA 0.329 4.668 4.340 -0.001 0.000 0.272 333 Q C -0.623 175.354 176.000 -0.038 0.000 1.012 333 Q CA -0.144 55.639 55.803 -0.034 0.000 0.891 333 Q CB 0.779 29.500 28.738 -0.029 0.000 1.201 333 Q HN 0.720 nan 8.270 nan 0.000 0.391 334 A N 4.730 127.529 122.820 -0.035 0.000 2.522 334 A HA 0.071 4.390 4.320 -0.001 0.000 0.256 334 A C -0.306 177.257 177.584 -0.035 0.000 1.086 334 A CA 0.135 52.151 52.037 -0.035 0.000 0.763 334 A CB 0.056 19.034 19.000 -0.037 0.000 1.024 334 A HN 0.744 nan 8.150 nan 0.000 0.502 335 K N 4.508 124.887 120.400 -0.036 0.000 2.299 335 K HA 0.464 4.783 4.320 -0.001 0.000 0.268 335 K C -0.616 175.967 176.600 -0.027 0.000 1.075 335 K CA -0.367 55.900 56.287 -0.033 0.000 0.936 335 K CB 0.135 32.613 32.500 -0.037 0.000 1.228 335 K HN 0.733 nan 8.250 nan 0.000 0.454 336 L N 2.978 124.187 121.223 -0.024 0.000 2.467 336 L HA 0.152 4.491 4.340 -0.001 0.000 0.270 336 L C 0.399 177.256 176.870 -0.022 0.000 1.205 336 L CA 0.193 55.021 54.840 -0.019 0.000 0.828 336 L CB 0.446 42.495 42.059 -0.016 0.000 1.101 336 L HN 0.615 nan 8.230 nan 0.000 0.479 337 E N 1.907 122.092 120.200 -0.024 0.000 2.292 337 E HA 0.245 4.594 4.350 -0.001 0.000 0.272 337 E C -1.827 174.749 176.600 -0.040 0.000 0.881 337 E CA -1.596 54.785 56.400 -0.031 0.000 0.754 337 E CB 2.009 31.689 29.700 -0.033 0.000 1.201 337 E HN 0.323 nan 8.360 nan 0.000 0.425 338 P HA -0.147 nan 4.420 nan 0.000 0.218 338 P C 0.398 177.650 177.300 -0.080 0.000 1.148 338 P CA 1.305 64.376 63.100 -0.049 0.000 0.822 338 P CB 0.328 32.005 31.700 -0.038 0.000 0.784 339 D N -1.693 118.658 120.400 -0.081 0.000 2.368 339 D HA 0.006 4.645 4.640 -0.001 0.000 0.218 339 D C -0.102 176.118 176.300 -0.134 0.000 1.112 339 D CA -0.156 53.779 54.000 -0.109 0.000 0.834 339 D CB -1.223 39.533 40.800 -0.074 0.000 0.953 339 D HN -0.086 nan 8.370 nan 0.000 0.505 340 T N 3.595 118.077 114.554 -0.121 0.000 2.778 340 T HA 0.116 4.465 4.350 -0.001 0.000 0.282 340 T C -2.294 172.286 174.700 -0.200 0.000 0.983 340 T CA -0.507 61.528 62.100 -0.109 0.000 1.193 340 T CB 0.577 69.408 68.868 -0.061 0.000 0.938 340 T HN 0.157 nan 8.240 nan 0.000 0.523 341 P HA 0.177 nan 4.420 nan 0.000 0.269 341 P C -0.030 177.182 177.300 -0.147 0.000 1.209 341 P CA -0.566 62.413 63.100 -0.200 0.000 0.776 341 P CB 0.293 31.950 31.700 -0.072 0.000 0.876 342 F N 1.371 121.340 119.950 0.031 0.000 2.595 342 F HA 0.420 4.946 4.527 -0.001 0.000 0.359 342 F C 1.697 177.526 175.800 0.048 0.000 1.147 342 F CA 1.741 59.768 58.000 0.045 0.000 1.341 342 F CB -0.488 38.538 39.000 0.044 0.000 1.104 342 F HN 0.596 nan 8.300 nan 0.000 0.603 343 G N 1.520 110.487 108.800 0.278 0.000 2.369 343 G HA2 0.078 4.037 3.960 -0.001 0.000 0.293 343 G HA3 0.078 4.037 3.960 -0.001 0.000 0.293 343 G C -1.754 173.254 174.900 0.180 0.000 1.301 343 G CA -1.090 44.130 45.100 0.200 0.000 0.913 343 G HN 0.562 nan 8.290 nan 0.000 0.540 344 D N 1.030 121.533 120.400 0.172 0.000 2.545 344 D HA 0.549 5.188 4.640 -0.001 0.000 0.227 344 D C 0.294 176.676 176.300 0.138 0.000 1.150 344 D CA 1.036 55.113 54.000 0.129 0.000 1.046 344 D CB -0.169 40.699 40.800 0.113 0.000 1.098 344 D HN 1.074 nan 8.370 nan 0.000 0.502 345 A N 3.617 126.522 122.820 0.142 0.000 2.488 345 A HA 0.395 4.714 4.320 -0.001 0.000 0.298 345 A C -0.394 177.278 177.584 0.146 0.000 1.044 345 A CA -0.746 51.371 52.037 0.133 0.000 0.693 345 A CB 0.950 20.013 19.000 0.106 0.000 1.272 345 A HN 0.384 nan 8.150 nan 0.000 0.402 346 L N 1.895 123.200 121.223 0.136 0.000 2.628 346 L HA 0.356 4.695 4.340 -0.001 0.000 0.274 346 L C 0.953 177.883 176.870 0.100 0.000 1.209 346 L CA 1.363 56.276 54.840 0.121 0.000 0.930 346 L CB -0.057 42.030 42.059 0.048 0.000 1.183 346 L HN 1.079 nan 8.230 nan 0.000 0.492 347 G N 2.496 111.380 108.800 0.140 0.000 2.338 347 G HA2 0.378 4.337 3.960 -0.001 0.000 0.295 347 G HA3 0.378 4.337 3.960 -0.001 0.000 0.295 347 G C -1.069 173.942 174.900 0.185 0.000 1.461 347 G CA -0.376 44.794 45.100 0.118 0.000 0.817 347 G HN 0.519 nan 8.290 nan 0.000 0.556 348 V N -1.019 118.968 119.914 0.122 0.000 2.904 348 V HA 0.946 5.065 4.120 -0.001 0.000 0.305 348 V C 0.998 177.140 176.094 0.081 0.000 1.067 348 V CA 0.389 62.754 62.300 0.108 0.000 1.044 348 V CB 0.845 32.679 31.823 0.019 0.000 1.050 348 V HN 2.892 nan 8.190 nan 0.000 0.475 349 G N 2.544 111.305 108.800 -0.065 0.000 2.712 349 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.686 349 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.686 349 G C -3.090 171.772 174.900 -0.064 0.000 1.181 349 G CA -0.551 44.493 45.100 -0.093 0.000 0.762 349 G HN 0.915 nan 8.290 nan 0.000 0.641 350 P HA 0.389 nan 4.420 nan 0.000 0.265 350 P C 1.120 178.396 177.300 -0.040 0.000 1.222 350 P CA 1.926 64.948 63.100 -0.130 0.000 0.767 350 P CB 0.705 32.249 31.700 -0.261 0.000 0.801 351 G N 2.658 111.491 108.800 0.056 0.000 2.231 351 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.206 351 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.206 351 G C 0.236 175.338 174.900 0.336 0.000 0.996 351 G CA -0.515 44.646 45.100 0.101 0.000 0.645 351 G HN 0.519 nan 8.290 nan 0.000 0.498 352 R N -0.554 120.159 120.500 0.356 0.000 2.923 352 R HA 0.535 4.875 4.340 -0.001 0.000 0.252 352 R C -0.607 175.871 176.300 0.297 0.000 1.130 352 R CA -0.966 55.319 56.100 0.308 0.000 1.043 352 R CB 0.571 31.036 30.300 0.275 0.000 1.205 352 R HN 0.035 nan 8.270 nan 0.000 0.495 353 N N 2.287 121.118 118.700 0.218 0.000 3.124 353 N HA 0.003 4.742 4.740 -0.001 0.000 0.284 353 N C 0.349 175.983 175.510 0.207 0.000 1.209 353 N CA -0.290 52.839 53.050 0.131 0.000 1.149 353 N CB 0.189 38.764 38.487 0.146 0.000 1.434 353 N HN 0.599 nan 8.380 nan 0.000 0.529 354 W N 1.349 122.716 121.300 0.112 0.000 2.812 354 W HA 0.323 4.982 4.660 -0.001 0.000 0.263 354 W C 0.320 176.905 176.519 0.110 0.000 1.284 354 W CA 0.463 57.884 57.345 0.127 0.000 1.430 354 W CB -0.520 28.973 29.460 0.056 0.000 1.088 354 W HN 0.323 nan 8.180 nan 0.000 0.623 355 A N 0.251 122.492 122.820 -0.965 0.000 1.999 355 A HA 0.076 4.395 4.320 -0.001 0.000 0.200 355 A C 0.734 177.947 177.584 -0.617 0.000 1.363 355 A CA 0.663 52.112 52.037 -0.980 0.000 0.844 355 A CB -1.109 16.872 19.000 -1.699 0.000 0.954 355 A HN 0.449 nan 8.150 nan 0.000 0.481 356 H N -0.135 118.465 119.070 -0.783 0.000 2.506 356 H HA -0.123 4.432 4.556 -0.001 0.000 0.323 356 H C -0.728 174.269 175.328 -0.551 0.000 1.076 356 H CA 0.024 55.652 56.048 -0.699 0.000 1.108 356 H CB -1.532 27.615 29.762 -1.023 0.000 1.569 356 H HN 0.190 nan 8.280 nan 0.000 0.399 357 V N 2.253 121.919 119.914 -0.412 0.000 2.540 357 V HA -0.078 4.042 4.120 -0.001 0.000 0.297 357 V C 1.291 177.184 176.094 -0.334 0.000 1.024 357 V CA 1.167 63.292 62.300 -0.292 0.000 1.105 357 V CB 0.802 32.476 31.823 -0.248 0.000 0.938 357 V HN 0.868 nan 8.190 nan 0.000 0.482 358 N N 1.261 119.831 118.700 -0.216 0.000 2.118 358 N HA 0.144 4.884 4.740 -0.001 0.000 0.226 358 N C -0.150 175.399 175.510 0.065 0.000 1.305 358 N CA 0.266 53.186 53.050 -0.216 0.000 0.890 358 N CB 0.941 39.309 38.487 -0.197 0.000 1.118 358 N HN 0.680 nan 8.380 nan 0.000 0.511 359 S N -0.457 115.279 115.700 0.059 0.000 2.567 359 S HA 0.728 5.198 4.470 -0.001 0.000 0.270 359 S C -1.665 173.019 174.600 0.139 0.000 1.152 359 S CA -0.965 57.346 58.200 0.184 0.000 0.835 359 S CB 0.976 64.291 63.200 0.191 0.000 1.115 359 S HN 0.099 nan 8.310 nan 0.000 0.459 360 I N 0.946 121.639 120.570 0.205 0.000 2.656 360 I HA 0.775 4.944 4.170 -0.001 0.000 0.292 360 I C -0.438 175.744 176.117 0.109 0.000 1.144 360 I CA -0.915 60.429 61.300 0.073 0.000 1.038 360 I CB 2.197 40.173 38.000 -0.040 0.000 1.244 360 I HN 1.015 nan 8.210 nan 0.000 0.420 361 A N 4.147 127.008 122.820 0.068 0.000 2.393 361 A HA 0.686 5.006 4.320 -0.001 0.000 0.306 361 A C -1.868 175.730 177.584 0.023 0.000 1.050 361 A CA -0.457 51.607 52.037 0.045 0.000 0.724 361 A CB 1.271 20.361 19.000 0.151 0.000 1.248 361 A HN 0.619 nan 8.150 nan 0.000 0.424 362 Y N 1.907 122.138 120.300 -0.116 0.000 2.341 362 Y HA 0.441 4.990 4.550 -0.001 0.000 0.340 362 Y C -0.374 175.485 175.900 -0.068 0.000 0.997 362 Y CA -0.870 57.162 58.100 -0.113 0.000 1.149 362 Y CB 1.101 39.490 38.460 -0.118 0.000 1.171 362 Y HN 0.645 nan 8.280 nan 0.000 0.494 363 D N 5.195 125.264 120.400 -0.553 0.000 2.411 363 D HA 0.272 4.911 4.640 -0.001 0.000 0.225 363 D C 0.781 176.601 176.300 -0.801 0.000 1.156 363 D CA 0.362 54.077 54.000 -0.475 0.000 0.874 363 D CB 1.194 41.849 40.800 -0.243 0.000 1.034 363 D HN 0.802 nan 8.370 nan 0.000 0.502 364 A N 5.144 127.568 122.820 -0.660 0.000 1.978 364 A HA -0.183 4.136 4.320 -0.001 0.000 0.220 364 A C 2.046 179.486 177.584 -0.240 0.000 1.170 364 A CA 1.044 52.803 52.037 -0.463 0.000 0.636 364 A CB -0.154 18.767 19.000 -0.131 0.000 0.810 364 A HN 0.419 nan 8.150 nan 0.000 0.448 365 K N 0.491 120.783 120.400 -0.180 0.000 2.103 365 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 365 K C 0.444 177.000 176.600 -0.073 0.000 1.048 365 K CA 1.643 57.876 56.287 -0.091 0.000 0.930 365 K CB -0.276 32.188 32.500 -0.059 0.000 0.716 365 K HN 0.809 nan 8.250 nan 0.000 0.444 366 D N -1.196 119.143 120.400 -0.102 0.000 2.620 366 D HA 0.016 4.655 4.640 -0.001 0.000 0.260 366 D C -0.586 175.684 176.300 -0.051 0.000 1.367 366 D CA -0.361 53.606 54.000 -0.055 0.000 0.805 366 D CB -0.270 40.513 40.800 -0.029 0.000 1.096 366 D HN -0.048 nan 8.370 nan 0.000 0.488 367 D N 0.651 120.990 120.400 -0.102 0.000 2.697 367 D HA -0.196 4.443 4.640 -0.001 0.000 0.238 367 D C -0.748 175.593 176.300 0.069 0.000 1.152 367 D CA 1.274 55.287 54.000 0.023 0.000 0.666 367 D CB -1.054 39.824 40.800 0.130 0.000 1.037 367 D HN 0.427 nan 8.370 nan 0.000 0.423 368 S N -0.660 114.978 115.700 -0.102 0.000 2.704 368 S HA 0.855 5.324 4.470 -0.001 0.000 0.296 368 S C 0.071 174.592 174.600 -0.132 0.000 1.138 368 S CA -0.770 57.393 58.200 -0.061 0.000 0.875 368 S CB 1.943 65.079 63.200 -0.108 0.000 1.151 368 S HN 0.644 nan 8.310 nan 0.000 0.500 369 I N -1.365 119.073 120.570 -0.219 0.000 2.608 369 I HA 0.676 4.846 4.170 -0.001 0.000 0.295 369 I C -1.382 174.554 176.117 -0.302 0.000 1.049 369 I CA -1.341 59.791 61.300 -0.280 0.000 1.063 369 I CB 1.560 39.236 38.000 -0.539 0.000 1.248 369 I HN 0.595 nan 8.210 nan 0.000 0.424 370 I N 5.934 126.381 120.570 -0.204 0.000 2.378 370 I HA 0.453 4.622 4.170 -0.001 0.000 0.291 370 I C -0.598 175.450 176.117 -0.116 0.000 0.992 370 I CA -0.523 60.668 61.300 -0.183 0.000 1.154 370 I CB 1.779 39.761 38.000 -0.029 0.000 1.315 370 I HN 0.414 nan 8.210 nan 0.000 0.448 371 L N 4.916 126.052 121.223 -0.144 0.000 2.346 371 L HA 0.454 4.794 4.340 -0.001 0.000 0.276 371 L C 0.057 176.905 176.870 -0.036 0.000 1.006 371 L CA -0.580 54.203 54.840 -0.096 0.000 0.817 371 L CB 1.999 43.971 42.059 -0.146 0.000 1.272 371 L HN 0.512 nan 8.230 nan 0.000 0.421 372 S N 1.635 117.327 115.700 -0.012 0.000 2.410 372 S HA 0.291 4.761 4.470 -0.001 0.000 0.304 372 S C -0.288 174.288 174.600 -0.040 0.000 1.095 372 S CA -0.429 57.769 58.200 -0.003 0.000 1.089 372 S CB 0.920 64.123 63.200 0.005 0.000 0.968 372 S HN 0.575 nan 8.310 nan 0.000 0.480 373 S N 4.606 120.288 115.700 -0.029 0.000 2.422 373 S HA 0.335 4.805 4.470 -0.001 0.000 0.308 373 S C 1.164 175.753 174.600 -0.017 0.000 1.097 373 S CA -0.787 57.373 58.200 -0.067 0.000 1.099 373 S CB 0.752 63.916 63.200 -0.060 0.000 0.976 373 S HN 0.893 nan 8.310 nan 0.000 0.471 374 R N 3.242 123.707 120.500 -0.059 0.000 2.127 374 R HA -0.071 4.268 4.340 -0.001 0.000 0.238 374 R C 0.810 177.238 176.300 0.213 0.000 1.134 374 R CA 1.727 57.834 56.100 0.012 0.000 0.975 374 R CB -0.166 30.027 30.300 -0.177 0.000 0.865 374 R HN 0.848 nan 8.270 nan 0.000 0.447 375 H N -2.127 116.922 119.070 -0.036 0.000 2.652 375 H HA 0.180 4.735 4.556 -0.001 0.000 0.274 375 H C 1.065 176.400 175.328 0.011 0.000 1.021 375 H CA -0.370 55.670 56.048 -0.013 0.000 1.187 375 H CB 0.998 30.751 29.762 -0.016 0.000 1.505 375 H HN 0.155 nan 8.280 nan 0.000 0.530 376 Q N -0.442 119.448 119.800 0.150 0.000 2.519 376 Q HA 0.284 4.623 4.340 -0.001 0.000 0.248 376 Q C 1.060 177.214 176.000 0.257 0.000 0.804 376 Q CA 0.821 56.718 55.803 0.156 0.000 0.979 376 Q CB 2.443 31.302 28.738 0.203 0.000 1.282 376 Q HN 0.481 nan 8.270 nan 0.000 0.558 377 G N 0.194 109.106 108.800 0.186 0.000 2.260 377 G HA2 0.077 4.036 3.960 -0.001 0.000 0.250 377 G HA3 0.077 4.036 3.960 -0.001 0.000 0.250 377 G C -1.670 173.300 174.900 0.117 0.000 1.340 377 G CA -0.365 44.827 45.100 0.155 0.000 1.056 377 G HN -0.033 nan 8.290 nan 0.000 0.471 378 V N 0.893 120.876 119.914 0.116 0.000 2.487 378 V HA 0.724 4.843 4.120 -0.001 0.000 0.298 378 V C 0.293 176.460 176.094 0.123 0.000 1.028 378 V CA -0.127 62.243 62.300 0.116 0.000 0.860 378 V CB 1.009 32.925 31.823 0.156 0.000 0.991 378 V HN 1.711 nan 8.190 nan 0.000 0.427 379 V N 1.903 121.786 119.914 -0.052 0.000 2.876 379 V HA 0.717 4.837 4.120 -0.001 0.000 0.312 379 V C -0.661 175.055 176.094 -0.630 0.000 1.085 379 V CA -1.067 61.063 62.300 -0.284 0.000 0.945 379 V CB 1.902 33.625 31.823 -0.166 0.000 1.017 379 V HN 0.857 nan 8.190 nan 0.000 0.428 380 K N 3.527 123.236 120.400 -1.153 0.000 2.185 380 K HA 0.771 5.090 4.320 -0.001 0.000 0.269 380 K C -1.328 174.920 176.600 -0.587 0.000 0.987 380 K CA -0.702 54.967 56.287 -1.031 0.000 0.865 380 K CB 1.454 32.978 32.500 -1.628 0.000 1.090 380 K HN 0.846 nan 8.250 nan 0.000 0.450 381 I N 2.875 123.213 120.570 -0.387 0.000 2.545 381 I HA 0.333 4.502 4.170 -0.001 0.000 0.292 381 I C 0.565 176.627 176.117 -0.092 0.000 1.040 381 I CA -1.163 60.020 61.300 -0.196 0.000 1.068 381 I CB 2.126 40.038 38.000 -0.146 0.000 1.251 381 I HN 0.785 nan 8.210 nan 0.000 0.424 382 G N 2.431 111.247 108.800 0.028 0.000 2.562 382 G HA2 0.210 4.169 3.960 -0.001 0.000 0.275 382 G HA3 0.210 4.169 3.960 -0.001 0.000 0.275 382 G C 0.694 175.776 174.900 0.305 0.000 1.196 382 G CA -0.316 44.842 45.100 0.097 0.000 0.908 382 G HN 0.721 nan 8.290 nan 0.000 0.524 383 R N 0.051 120.715 120.500 0.274 0.000 2.154 383 R HA -0.169 4.171 4.340 -0.001 0.000 0.248 383 R C 1.841 178.208 176.300 0.111 0.000 1.155 383 R CA 2.349 58.616 56.100 0.278 0.000 0.979 383 R CB -0.588 29.812 30.300 0.166 0.000 0.869 383 R HN 0.707 nan 8.270 nan 0.000 0.452 384 D N -0.047 120.407 120.400 0.090 0.000 2.352 384 D HA -0.051 4.588 4.640 -0.001 0.000 0.232 384 D C -0.128 176.194 176.300 0.037 0.000 1.055 384 D CA 0.112 54.131 54.000 0.032 0.000 0.891 384 D CB 0.161 40.979 40.800 0.030 0.000 0.897 384 D HN 0.054 nan 8.370 nan 0.000 0.529 385 K N -0.877 119.587 120.400 0.107 0.000 3.209 385 K HA -0.180 4.139 4.320 -0.001 0.000 0.289 385 K C -0.519 176.145 176.600 0.107 0.000 1.191 385 K CA 0.677 57.046 56.287 0.137 0.000 0.851 385 K CB -2.131 30.379 32.500 0.016 0.000 1.242 385 K HN 0.480 nan 8.250 nan 0.000 0.480 386 Q N 0.210 120.057 119.800 0.078 0.000 2.274 386 Q HA 0.376 4.715 4.340 -0.001 0.000 0.260 386 Q C 0.128 176.135 176.000 0.012 0.000 0.974 386 Q CA -0.775 55.053 55.803 0.042 0.000 0.876 386 Q CB 2.043 30.796 28.738 0.025 0.000 1.297 386 Q HN -0.023 nan 8.270 nan 0.000 0.446 387 V N 3.947 123.858 119.914 -0.005 0.000 2.540 387 V HA -0.085 4.034 4.120 -0.001 0.000 0.297 387 V C 1.225 177.273 176.094 -0.077 0.000 1.024 387 V CA 0.509 62.772 62.300 -0.062 0.000 1.105 387 V CB 0.211 32.002 31.823 -0.052 0.000 0.938 387 V HN 0.605 nan 8.190 nan 0.000 0.482 388 K N 4.693 124.996 120.400 -0.162 0.000 2.121 388 K HA 0.193 4.513 4.320 -0.001 0.000 0.203 388 K C 0.301 176.901 176.600 -0.000 0.000 1.041 388 K CA 0.964 57.181 56.287 -0.117 0.000 0.969 388 K CB 0.368 32.740 32.500 -0.213 0.000 0.799 388 K HN 0.869 nan 8.250 nan 0.000 0.456 389 W N -0.263 120.997 121.300 -0.066 0.000 3.075 389 W HA 0.598 5.258 4.660 -0.001 0.000 0.334 389 W C -1.232 175.206 176.519 -0.135 0.000 1.243 389 W CA -0.965 56.322 57.345 -0.097 0.000 1.170 389 W CB 0.574 29.990 29.460 -0.073 0.000 1.452 389 W HN -0.292 nan 8.180 nan 0.000 0.572 390 I N 2.622 123.343 120.570 0.252 0.000 2.545 390 I HA 0.311 4.480 4.170 -0.001 0.000 0.292 390 I C -1.119 175.077 176.117 0.131 0.000 1.040 390 I CA -1.054 60.282 61.300 0.060 0.000 1.068 390 I CB 2.208 39.949 38.000 -0.432 0.000 1.251 390 I HN 0.196 nan 8.210 nan 0.000 0.424 391 L N 6.753 128.085 121.223 0.181 0.000 2.313 391 L HA 0.863 5.202 4.340 -0.001 0.000 0.273 391 L C -0.403 176.491 176.870 0.039 0.000 1.028 391 L CA 0.013 54.911 54.840 0.096 0.000 0.871 391 L CB 0.397 42.474 42.059 0.030 0.000 1.242 391 L HN 0.783 nan 8.230 nan 0.000 0.434 392 A N 4.909 127.654 122.820 -0.124 0.000 2.586 392 A HA 0.785 5.104 4.320 -0.001 0.000 0.291 392 A C -3.019 174.081 177.584 -0.807 0.000 1.062 392 A CA -1.071 50.791 52.037 -0.291 0.000 0.666 392 A CB 0.686 19.756 19.000 0.117 0.000 1.281 392 A HN 0.397 nan 8.150 nan 0.000 0.421 393 P HA 0.054 nan 4.420 nan 0.000 0.267 393 P C 1.044 178.297 177.300 -0.078 0.000 1.201 393 P CA 0.862 63.660 63.100 -0.504 0.000 0.775 393 P CB 0.624 32.279 31.700 -0.074 0.000 0.854 394 S N 1.288 116.985 115.700 -0.004 0.000 2.496 394 S HA -0.039 4.431 4.470 -0.001 0.000 0.224 394 S C 0.839 175.603 174.600 0.274 0.000 0.996 394 S CA 0.132 58.431 58.200 0.165 0.000 0.927 394 S CB -0.396 62.852 63.200 0.080 0.000 0.774 394 S HN 0.396 nan 8.310 nan 0.000 0.524 395 K N 1.173 121.666 120.400 0.155 0.000 2.527 395 K HA 0.268 4.587 4.320 -0.001 0.000 0.278 395 K C 1.362 177.964 176.600 0.003 0.000 0.981 395 K CA 1.075 57.411 56.287 0.081 0.000 1.009 395 K CB -0.337 32.193 32.500 0.050 0.000 0.895 395 K HN 0.414 nan 8.250 nan 0.000 0.493 396 G N 3.226 112.009 108.800 -0.029 0.000 2.304 396 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.252 396 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.252 396 G C -0.423 174.382 174.900 -0.158 0.000 1.014 396 G CA 0.341 45.355 45.100 -0.143 0.000 0.619 396 G HN 0.700 nan 8.290 nan 0.000 0.525 397 W N 2.193 123.499 121.300 0.009 0.000 2.266 397 W HA 0.619 5.278 4.660 -0.001 0.000 0.317 397 W C 0.794 177.319 176.519 0.010 0.000 1.310 397 W CA -0.570 56.782 57.345 0.011 0.000 1.207 397 W CB 0.551 30.014 29.460 0.006 0.000 1.199 397 W HN 0.191 nan 8.180 nan 0.000 0.544 398 E N 1.297 121.650 120.200 0.254 0.000 2.232 398 E HA 0.283 4.632 4.350 -0.001 0.000 0.265 398 E C -0.450 176.238 176.600 0.146 0.000 1.001 398 E CA -1.083 55.407 56.400 0.151 0.000 0.870 398 E CB 0.986 30.740 29.700 0.090 0.000 1.175 398 E HN -0.013 nan 8.360 nan 0.000 0.407 399 K N 1.443 121.899 120.400 0.092 0.000 2.322 399 K HA 0.127 4.446 4.320 -0.001 0.000 0.283 399 K C -1.853 174.785 176.600 0.063 0.000 1.042 399 K CA -0.957 55.371 56.287 0.068 0.000 0.958 399 K CB 0.175 32.703 32.500 0.047 0.000 0.984 399 K HN 0.502 nan 8.250 nan 0.000 0.473 400 P HA 0.152 nan 4.420 nan 0.000 0.240 400 P C 0.798 178.124 177.300 0.044 0.000 1.190 400 P CA 0.398 63.525 63.100 0.045 0.000 0.781 400 P CB 0.174 31.897 31.700 0.037 0.000 0.931 401 L N -0.531 120.739 121.223 0.077 0.000 2.131 401 L HA 0.010 4.349 4.340 -0.001 0.000 0.206 401 L C 2.458 179.306 176.870 -0.037 0.000 1.087 401 L CA 1.011 55.879 54.840 0.046 0.000 0.767 401 L CB -0.931 41.238 42.059 0.184 0.000 0.917 401 L HN -0.077 nan 8.230 nan 0.000 0.441 402 A N 0.442 123.291 122.820 0.048 0.000 1.948 402 A HA -0.265 4.055 4.320 -0.001 0.000 0.220 402 A C 2.453 180.012 177.584 -0.042 0.000 1.177 402 A CA 2.111 54.155 52.037 0.011 0.000 0.636 402 A CB -0.747 18.308 19.000 0.090 0.000 0.815 402 A HN 0.543 nan 8.150 nan 0.000 0.449 403 S N -1.019 114.672 115.700 -0.016 0.000 2.500 403 S HA -0.062 4.408 4.470 -0.001 0.000 0.239 403 S C 1.431 176.014 174.600 -0.030 0.000 0.989 403 S CA 1.206 59.398 58.200 -0.014 0.000 0.951 403 S CB -0.085 63.117 63.200 0.003 0.000 0.759 403 S HN 0.472 nan 8.310 nan 0.000 0.523 404 K N 0.733 121.093 120.400 -0.067 0.000 2.367 404 K HA 0.366 4.685 4.320 -0.001 0.000 0.194 404 K C 0.238 176.795 176.600 -0.072 0.000 1.027 404 K CA -0.134 56.120 56.287 -0.055 0.000 1.075 404 K CB -0.257 32.198 32.500 -0.075 0.000 0.845 404 K HN 0.436 nan 8.250 nan 0.000 0.529 405 L N 2.369 123.499 121.223 -0.154 0.000 2.513 405 L HA 0.027 4.366 4.340 -0.001 0.000 0.272 405 L C 0.582 177.422 176.870 -0.050 0.000 1.187 405 L CA -0.061 54.684 54.840 -0.159 0.000 0.895 405 L CB -0.013 41.925 42.059 -0.201 0.000 1.147 405 L HN -0.086 nan 8.230 nan 0.000 0.483 406 L N 4.266 125.477 121.223 -0.021 0.000 2.464 406 L HA 0.177 4.516 4.340 -0.001 0.000 0.264 406 L C 0.344 177.216 176.870 0.004 0.000 1.199 406 L CA -0.050 54.769 54.840 -0.035 0.000 0.818 406 L CB 0.244 42.232 42.059 -0.118 0.000 1.102 406 L HN 0.541 nan 8.230 nan 0.000 0.473 407 K N 2.576 122.954 120.400 -0.036 0.000 2.265 407 K HA 0.360 4.680 4.320 -0.001 0.000 0.267 407 K C -2.421 174.099 176.600 -0.133 0.000 0.994 407 K CA -1.798 54.461 56.287 -0.047 0.000 0.860 407 K CB 1.412 33.885 32.500 -0.046 0.000 1.099 407 K HN 0.197 nan 8.250 nan 0.000 0.448 408 P HA -0.034 nan 4.420 nan 0.000 0.267 408 P C -0.765 176.304 177.300 -0.384 0.000 1.205 408 P CA -0.363 62.366 63.100 -0.619 0.000 0.765 408 P CB 0.728 31.734 31.700 -1.157 0.000 0.828 409 V N -0.017 119.724 119.914 -0.288 0.000 3.160 409 V HA 0.730 4.850 4.120 -0.001 0.000 0.310 409 V C -0.664 175.383 176.094 -0.078 0.000 1.181 409 V CA -1.160 61.053 62.300 -0.144 0.000 1.047 409 V CB 2.155 33.929 31.823 -0.081 0.000 1.068 409 V HN 0.469 nan 8.190 nan 0.000 0.441 410 D N 1.317 121.692 120.400 -0.041 0.000 2.539 410 D HA 0.675 5.314 4.640 -0.001 0.000 0.276 410 D C 1.236 177.543 176.300 0.012 0.000 1.206 410 D CA -0.003 53.997 54.000 -0.001 0.000 1.081 410 D CB 1.044 41.840 40.800 -0.006 0.000 1.142 410 D HN 0.853 nan 8.370 nan 0.000 0.595 411 A N -0.453 122.378 122.820 0.018 0.000 2.024 411 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 411 A C 1.480 179.070 177.584 0.010 0.000 1.164 411 A CA 1.364 53.413 52.037 0.018 0.000 0.643 411 A CB -0.791 18.220 19.000 0.017 0.000 0.806 411 A HN 0.563 nan 8.150 nan 0.000 0.451 412 N N -1.546 117.156 118.700 0.003 0.000 2.299 412 N HA 0.182 4.922 4.740 -0.001 0.000 0.187 412 N C 1.086 176.592 175.510 -0.006 0.000 1.099 412 N CA 1.006 54.055 53.050 -0.001 0.000 0.867 412 N CB 0.564 39.049 38.487 -0.003 0.000 0.974 412 N HN 0.661 nan 8.380 nan 0.000 0.477 413 G N 1.068 109.862 108.800 -0.010 0.000 2.144 413 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.218 413 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.218 413 G C -0.186 174.697 174.900 -0.028 0.000 0.988 413 G CA -0.372 44.717 45.100 -0.019 0.000 0.659 413 G HN 0.236 nan 8.290 nan 0.000 0.522 414 K N 1.235 121.619 120.400 -0.028 0.000 2.234 414 K HA 0.407 4.727 4.320 -0.001 0.000 0.282 414 K C -2.339 174.231 176.600 -0.050 0.000 1.039 414 K CA -1.827 54.441 56.287 -0.032 0.000 0.928 414 K CB 1.034 33.520 32.500 -0.024 0.000 1.039 414 K HN -0.017 nan 8.250 nan 0.000 0.470 415 P HA -0.120 nan 4.420 nan 0.000 0.263 415 P C -0.483 176.768 177.300 -0.081 0.000 1.162 415 P CA 0.794 63.851 63.100 -0.072 0.000 0.758 415 P CB 0.337 32.008 31.700 -0.048 0.000 0.773 416 I N 2.069 122.561 120.570 -0.131 0.000 2.498 416 I HA 0.200 4.369 4.170 -0.001 0.000 0.301 416 I C 0.654 176.716 176.117 -0.090 0.000 0.984 416 I CA -0.363 60.862 61.300 -0.126 0.000 1.204 416 I CB 1.487 39.354 38.000 -0.222 0.000 1.362 416 I HN 0.144 nan 8.210 nan 0.000 0.471 417 T N 4.642 119.172 114.554 -0.040 0.000 2.749 417 T HA 0.395 4.744 4.350 -0.001 0.000 0.287 417 T C -0.663 174.055 174.700 0.030 0.000 0.970 417 T CA -0.228 61.870 62.100 -0.004 0.000 0.980 417 T CB 0.273 69.143 68.868 0.004 0.000 0.924 417 T HN 0.543 nan 8.240 nan 0.000 0.456 418 c N 4.743 123.383 118.600 0.068 0.000 2.626 418 c HA 0.590 5.160 4.570 -0.001 0.000 0.310 418 c C 0.474 174.646 174.090 0.136 0.000 1.191 418 c CA -1.646 54.769 56.329 0.143 0.000 1.517 418 c CB 1.078 43.755 42.510 0.279 0.000 2.102 418 c HN 0.994 nan 8.230 nan 0.000 0.479 419 N N 1.144 119.923 118.700 0.132 0.000 2.347 419 N HA 0.090 4.829 4.740 -0.001 0.000 0.253 419 N C 0.799 176.392 175.510 0.138 0.000 1.274 419 N CA -0.313 52.803 53.050 0.109 0.000 0.941 419 N CB 0.279 38.814 38.487 0.080 0.000 1.200 419 N HN 0.838 nan 8.380 nan 0.000 0.514 420 E N -0.915 119.348 120.200 0.106 0.000 2.333 420 E HA -0.169 4.180 4.350 -0.001 0.000 0.198 420 E C 0.163 176.836 176.600 0.123 0.000 1.007 420 E CA 0.995 57.456 56.400 0.102 0.000 0.845 420 E CB -0.362 29.387 29.700 0.081 0.000 0.766 420 E HN 0.463 nan 8.360 nan 0.000 0.507 421 N N 0.545 119.337 118.700 0.153 0.000 2.461 421 N HA 0.046 4.785 4.740 -0.001 0.000 0.188 421 N C 0.936 176.666 175.510 0.367 0.000 1.134 421 N CA 0.965 54.142 53.050 0.212 0.000 0.878 421 N CB 0.901 39.492 38.487 0.173 0.000 0.972 421 N HN 0.454 nan 8.380 nan 0.000 0.456 422 G N 0.523 109.550 108.800 0.379 0.000 2.136 422 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.242 422 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.242 422 G C -0.286 175.046 174.900 0.721 0.000 0.989 422 G CA -0.061 45.457 45.100 0.695 0.000 0.682 422 G HN 0.328 nan 8.290 nan 0.000 0.522 423 L N 1.635 123.066 121.223 0.346 0.000 2.278 423 L HA 0.699 5.039 4.340 -0.001 0.000 0.287 423 L C 0.648 177.592 176.870 0.123 0.000 1.072 423 L CA -0.830 54.034 54.840 0.040 0.000 0.819 423 L CB 0.526 42.452 42.059 -0.222 0.000 1.176 423 L HN 0.243 nan 8.230 nan 0.000 0.435 424 c N 3.516 122.206 118.600 0.150 0.000 2.364 424 c HA 0.426 4.995 4.570 -0.001 0.000 0.356 424 c C 0.426 174.553 174.090 0.062 0.000 1.201 424 c CA -0.827 55.577 56.329 0.125 0.000 2.227 424 c CB 0.828 43.440 42.510 0.170 0.000 2.387 424 c HN 0.724 nan 8.230 nan 0.000 0.546 425 E N 1.946 122.170 120.200 0.041 0.000 2.227 425 E HA 0.135 4.484 4.350 -0.001 0.000 0.282 425 E C -0.326 176.285 176.600 0.018 0.000 1.015 425 E CA -0.020 56.392 56.400 0.020 0.000 0.823 425 E CB 0.482 30.189 29.700 0.012 0.000 1.081 425 E HN 0.672 nan 8.360 nan 0.000 0.396 426 N N 1.415 120.122 118.700 0.012 0.000 2.714 426 N HA -0.206 4.533 4.740 -0.001 0.000 0.252 426 N C -1.014 174.505 175.510 0.015 0.000 1.014 426 N CA 0.904 53.958 53.050 0.007 0.000 0.735 426 N CB -1.014 37.473 38.487 -0.000 0.000 0.924 426 N HN 0.228 nan 8.380 nan 0.000 0.540 427 S N -1.213 114.506 115.700 0.033 0.000 2.550 427 S HA 0.320 4.790 4.470 -0.001 0.000 0.270 427 S C -0.024 174.617 174.600 0.067 0.000 1.145 427 S CA -0.666 57.566 58.200 0.054 0.000 0.852 427 S CB 1.441 64.690 63.200 0.081 0.000 1.119 427 S HN 0.048 nan 8.310 nan 0.000 0.465 428 D N 1.011 121.443 120.400 0.053 0.000 2.347 428 D HA 0.114 4.753 4.640 -0.001 0.000 0.215 428 D C 0.258 176.592 176.300 0.056 0.000 0.976 428 D CA 0.441 54.456 54.000 0.026 0.000 0.884 428 D CB -0.086 40.696 40.800 -0.030 0.000 0.915 428 D HN 0.445 nan 8.370 nan 0.000 0.526 429 F N 1.365 121.301 119.950 -0.023 0.000 2.607 429 F HA 0.149 4.675 4.527 -0.001 0.000 0.374 429 F C 0.405 176.211 175.800 0.009 0.000 1.104 429 F CA 0.320 58.301 58.000 -0.032 0.000 1.296 429 F CB 0.505 39.462 39.000 -0.071 0.000 1.085 429 F HN -0.256 nan 8.300 nan 0.000 0.584 430 D N 4.485 124.643 120.400 -0.402 0.000 2.661 430 D HA 0.283 4.922 4.640 -0.001 0.000 0.228 430 D C -0.953 175.181 176.300 -0.278 0.000 1.210 430 D CA -0.428 53.551 54.000 -0.035 0.000 0.826 430 D CB 1.130 42.053 40.800 0.205 0.000 1.542 430 D HN 0.199 nan 8.370 nan 0.000 0.447 431 F N 0.222 120.304 119.950 0.220 0.000 2.373 431 F HA 0.349 4.876 4.527 -0.001 0.000 0.302 431 F C 1.608 177.351 175.800 -0.094 0.000 1.247 431 F CA -0.142 57.866 58.000 0.014 0.000 1.169 431 F CB 0.569 39.516 39.000 -0.088 0.000 1.309 431 F HN 0.175 nan 8.300 nan 0.000 0.537 432 T N -1.944 112.578 114.554 -0.053 0.000 2.945 432 T HA 0.661 5.010 4.350 -0.001 0.000 0.286 432 T C -1.452 172.993 174.700 -0.426 0.000 1.025 432 T CA -0.541 61.520 62.100 -0.065 0.000 1.039 432 T CB 1.050 69.968 68.868 0.083 0.000 1.068 432 T HN 0.361 nan 8.240 nan 0.000 0.497 433 Y N 0.431 120.785 120.300 0.091 0.000 2.362 433 Y HA 0.404 4.954 4.550 -0.001 0.000 0.326 433 Y C 0.919 176.859 175.900 0.067 0.000 1.083 433 Y CA -0.408 57.731 58.100 0.065 0.000 1.073 433 Y CB 1.815 40.280 38.460 0.007 0.000 1.211 433 Y HN 1.150 nan 8.280 nan 0.000 0.433 434 T N -0.765 113.899 114.554 0.183 0.000 4.146 434 T HA -0.274 4.075 4.350 -0.001 0.000 0.336 434 T C 0.059 174.828 174.700 0.115 0.000 0.762 434 T CA 1.087 63.269 62.100 0.137 0.000 1.914 434 T CB -1.564 67.382 68.868 0.130 0.000 1.897 434 T HN 0.768 nan 8.240 nan 0.000 0.862 438 A N 2.143 124.838 122.820 -0.210 0.000 2.899 438 A HA 0.548 4.868 4.320 -0.001 0.000 0.287 438 A C 0.016 177.735 177.584 0.225 0.000 1.715 438 A CA -0.344 51.709 52.037 0.026 0.000 1.393 438 A CB -0.490 18.571 19.000 0.102 0.000 1.070 438 A HN 0.625 nan 8.150 nan 0.000 0.587 439 W N 0.901 122.256 121.300 0.091 0.000 2.576 439 W HA 0.593 5.252 4.660 -0.001 0.000 0.360 439 W C -0.169 176.396 176.519 0.077 0.000 1.109 439 W CA -1.647 55.740 57.345 0.071 0.000 1.237 439 W CB 0.667 30.164 29.460 0.062 0.000 1.369 439 W HN 0.315 nan 8.180 nan 0.000 0.609 440 I N 2.438 123.185 120.570 0.293 0.000 2.315 440 I HA 0.124 4.294 4.170 -0.001 0.000 0.291 440 I C 0.868 177.072 176.117 0.146 0.000 1.006 440 I CA -0.445 60.957 61.300 0.170 0.000 1.265 440 I CB 0.776 38.833 38.000 0.095 0.000 1.387 440 I HN 0.251 nan 8.210 nan 0.000 0.475 441 S N 3.287 119.057 115.700 0.117 0.000 2.624 441 S HA 0.110 4.579 4.470 -0.001 0.000 0.263 441 S C 1.353 175.985 174.600 0.054 0.000 1.287 441 S CA -0.164 58.099 58.200 0.104 0.000 0.990 441 S CB 1.414 64.629 63.200 0.024 0.000 0.950 441 S HN 0.761 nan 8.310 nan 0.000 0.561 442 S N 1.029 116.782 115.700 0.089 0.000 2.420 442 S HA -0.189 4.281 4.470 -0.001 0.000 0.237 442 S C 1.474 176.066 174.600 -0.013 0.000 1.023 442 S CA 1.183 59.413 58.200 0.049 0.000 0.991 442 S CB -0.667 62.591 63.200 0.096 0.000 0.792 442 S HN 0.777 nan 8.310 nan 0.000 0.488 443 K N 0.826 121.168 120.400 -0.098 0.000 2.283 443 K HA 0.103 4.422 4.320 -0.001 0.000 0.202 443 K C 1.564 178.109 176.600 -0.092 0.000 1.048 443 K CA 0.615 56.803 56.287 -0.166 0.000 0.948 443 K CB -0.432 31.847 32.500 -0.368 0.000 0.742 443 K HN 0.651 nan 8.250 nan 0.000 0.458 444 G N 1.150 109.918 108.800 -0.053 0.000 2.179 444 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 444 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 444 G C 0.330 175.230 174.900 0.000 0.000 0.990 444 G CA 0.335 45.423 45.100 -0.018 0.000 0.646 444 G HN 0.404 nan 8.290 nan 0.000 0.517 445 T N -1.139 113.406 114.554 -0.016 0.000 2.824 445 T HA 0.690 5.039 4.350 -0.001 0.000 0.277 445 T C 0.097 174.843 174.700 0.076 0.000 0.975 445 T CA -0.527 61.584 62.100 0.020 0.000 0.966 445 T CB 2.404 71.266 68.868 -0.010 0.000 1.054 445 T HN 0.886 nan 8.240 nan 0.000 0.533 446 L N 2.793 124.091 121.223 0.125 0.000 2.259 446 L HA 0.431 4.770 4.340 -0.001 0.000 0.288 446 L C 0.432 177.430 176.870 0.213 0.000 1.051 446 L CA -0.074 54.878 54.840 0.187 0.000 0.824 446 L CB 0.285 42.463 42.059 0.199 0.000 1.206 446 L HN 1.044 nan 8.230 nan 0.000 0.429 447 T N 3.392 118.052 114.554 0.178 0.000 2.875 447 T HA 0.767 5.117 4.350 -0.001 0.000 0.284 447 T C -0.075 174.695 174.700 0.116 0.000 0.995 447 T CA -0.564 61.623 62.100 0.144 0.000 1.060 447 T CB 1.054 69.992 68.868 0.116 0.000 0.967 447 T HN 0.439 nan 8.240 nan 0.000 0.476 448 I N 1.917 122.553 120.570 0.110 0.000 2.802 448 I HA 0.383 4.552 4.170 -0.001 0.000 0.298 448 I C -1.236 174.927 176.117 0.076 0.000 1.176 448 I CA -1.179 60.172 61.300 0.085 0.000 1.025 448 I CB 2.705 40.819 38.000 0.189 0.000 1.243 448 I HN 0.709 nan 8.210 nan 0.000 0.424 449 F N 4.770 124.664 119.950 -0.093 0.000 2.350 449 F HA 0.271 4.797 4.527 -0.001 0.000 0.365 449 F C 0.336 176.145 175.800 0.015 0.000 1.122 449 F CA -0.368 57.593 58.000 -0.065 0.000 1.139 449 F CB 0.474 39.357 39.000 -0.195 0.000 1.220 449 F HN 0.382 nan 8.300 nan 0.000 0.499 450 D N 5.057 125.423 120.400 -0.057 0.000 2.483 450 D HA 0.059 4.698 4.640 -0.001 0.000 0.220 450 D C 0.811 177.143 176.300 0.055 0.000 1.173 450 D CA 0.126 54.161 54.000 0.059 0.000 0.964 450 D CB 0.118 40.960 40.800 0.070 0.000 1.046 450 D HN 0.586 nan 8.370 nan 0.000 0.517 451 N N 2.130 120.995 118.700 0.276 0.000 2.061 451 N HA -0.087 4.652 4.740 -0.001 0.000 0.193 451 N C 1.573 177.217 175.510 0.224 0.000 1.030 451 N CA 1.702 54.940 53.050 0.313 0.000 0.856 451 N CB -0.152 38.465 38.487 0.217 0.000 1.023 451 N HN 0.597 nan 8.380 nan 0.000 0.424 452 G N -0.328 108.578 108.800 0.177 0.000 2.141 452 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.242 452 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.242 452 G C -0.439 174.522 174.900 0.101 0.000 0.982 452 G CA 0.155 45.292 45.100 0.063 0.000 0.662 452 G HN 0.488 nan 8.290 nan 0.000 0.527 453 D N 0.188 120.724 120.400 0.227 0.000 2.382 453 D HA 0.496 5.135 4.640 -0.001 0.000 0.245 453 D C 1.418 177.765 176.300 0.079 0.000 1.120 453 D CA 1.407 55.526 54.000 0.198 0.000 0.890 453 D CB 0.454 41.398 40.800 0.241 0.000 1.201 453 D HN 1.403 nan 8.370 nan 0.000 0.433 454 G N 3.072 111.880 108.800 0.014 0.000 2.323 454 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.292 454 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.292 454 G C 0.442 175.238 174.900 -0.173 0.000 1.040 454 G CA 0.543 45.622 45.100 -0.034 0.000 0.942 454 G HN 0.690 nan 8.290 nan 0.000 0.506 455 R N -0.428 119.847 120.500 -0.376 0.000 2.537 455 R HA 0.344 4.684 4.340 -0.001 0.000 0.280 455 R C 1.290 177.105 176.300 -0.808 0.000 1.058 455 R CA 0.150 55.670 56.100 -0.967 0.000 1.057 455 R CB -0.045 29.736 30.300 -0.865 0.000 0.973 455 R HN 0.676 nan 8.270 nan 0.000 0.438 456 H N 3.619 122.121 119.070 -0.946 0.000 2.776 456 H HA -0.194 4.361 4.556 -0.001 0.000 0.300 456 H C -0.054 175.240 175.328 -0.057 0.000 1.161 456 H CA 0.626 56.530 56.048 -0.240 0.000 1.147 456 H CB -1.440 28.263 29.762 -0.098 0.000 1.366 456 H HN 0.649 nan 8.280 nan 0.000 0.397 457 L N -1.332 119.907 121.223 0.027 0.000 3.660 457 L HA -0.297 4.042 4.340 -0.001 0.000 0.440 457 L C 0.568 177.457 176.870 0.032 0.000 1.262 457 L CA 1.522 56.408 54.840 0.075 0.000 0.837 457 L CB -1.531 40.602 42.059 0.123 0.000 1.689 457 L HN 0.758 nan 8.230 nan 0.000 0.890 458 E N -1.885 118.312 120.200 -0.005 0.000 2.416 458 E HA 0.528 4.877 4.350 -0.001 0.000 0.280 458 E C -1.263 175.322 176.600 -0.027 0.000 1.055 458 E CA -1.236 55.161 56.400 -0.006 0.000 0.825 458 E CB 1.258 30.964 29.700 0.011 0.000 1.312 458 E HN 0.046 nan 8.360 nan 0.000 0.452 459 Q N 1.579 121.367 119.800 -0.021 0.000 2.259 459 Q HA 0.370 4.710 4.340 -0.001 0.000 0.249 459 Q C -1.917 174.070 176.000 -0.021 0.000 0.914 459 Q CA -1.677 54.111 55.803 -0.025 0.000 0.904 459 Q CB 1.023 29.747 28.738 -0.023 0.000 1.213 459 Q HN 0.473 nan 8.270 nan 0.000 0.428 460 P HA 0.092 nan 4.420 nan 0.000 0.275 460 P C -0.111 177.178 177.300 -0.019 0.000 1.266 460 P CA -0.039 63.051 63.100 -0.016 0.000 0.793 460 P CB 0.655 32.342 31.700 -0.021 0.000 1.074 461 A N 0.894 123.705 122.820 -0.014 0.000 1.877 461 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 461 A C 1.291 178.858 177.584 -0.028 0.000 1.186 461 A CA 1.250 53.276 52.037 -0.018 0.000 0.620 461 A CB -0.787 18.204 19.000 -0.015 0.000 0.822 461 A HN 0.497 nan 8.150 nan 0.000 0.443 462 L N -1.992 119.210 121.223 -0.035 0.000 2.354 462 L HA 0.334 4.673 4.340 -0.001 0.000 0.269 462 L C -1.984 174.846 176.870 -0.068 0.000 1.005 462 L CA -2.156 52.653 54.840 -0.052 0.000 0.819 462 L CB 1.816 43.840 42.059 -0.057 0.000 1.311 462 L HN -0.055 nan 8.230 nan 0.000 0.423 463 P HA -0.139 nan 4.420 nan 0.000 0.218 463 P C 1.322 178.531 177.300 -0.151 0.000 1.148 463 P CA 1.204 64.250 63.100 -0.089 0.000 0.822 463 P CB 0.044 31.688 31.700 -0.092 0.000 0.784 464 T N -4.897 109.488 114.554 -0.281 0.000 3.160 464 T HA 0.078 4.427 4.350 -0.001 0.000 0.257 464 T C 1.026 175.662 174.700 -0.107 0.000 1.147 464 T CA 0.277 62.105 62.100 -0.452 0.000 1.064 464 T CB -1.017 67.555 68.868 -0.493 0.000 0.949 464 T HN 0.017 nan 8.240 nan 0.000 0.526 465 M N 1.644 121.206 119.600 -0.063 0.000 3.663 465 M HA 0.332 4.811 4.480 -0.001 0.000 0.198 465 M C -0.310 175.995 176.300 0.008 0.000 1.365 465 M CA 0.199 55.499 55.300 -0.000 0.000 1.595 465 M CB -0.429 32.168 32.600 -0.004 0.000 1.120 465 M HN 0.078 nan 8.290 nan 0.000 0.522 466 K N 0.491 120.880 120.400 -0.018 0.000 2.435 466 K HA 0.681 5.001 4.320 -0.001 0.000 0.251 466 K C -1.394 175.168 176.600 -0.064 0.000 0.954 466 K CA -0.700 55.440 56.287 -0.246 0.000 0.820 466 K CB 2.430 34.424 32.500 -0.844 0.000 1.292 466 K HN 0.206 nan 8.250 nan 0.000 0.436 467 Y N -2.551 117.680 120.300 -0.116 0.000 2.609 467 Y HA 0.660 5.210 4.550 -0.001 0.000 0.336 467 Y C -0.976 175.047 175.900 0.205 0.000 1.129 467 Y CA -1.092 57.057 58.100 0.083 0.000 1.040 467 Y CB 1.432 39.908 38.460 0.027 0.000 1.310 467 Y HN 0.357 nan 8.280 nan 0.000 0.460 468 S N 1.399 117.303 115.700 0.340 0.000 2.664 468 S HA 0.786 5.255 4.470 -0.001 0.000 0.304 468 S C -0.972 173.702 174.600 0.123 0.000 1.099 468 S CA -1.169 57.116 58.200 0.140 0.000 1.003 468 S CB 1.572 64.810 63.200 0.063 0.000 1.092 468 S HN 0.636 nan 8.310 nan 0.000 0.525 469 R N 0.312 120.769 120.500 -0.071 0.000 2.651 469 R HA 0.393 4.732 4.340 -0.001 0.000 0.278 469 R C -1.732 174.621 176.300 0.089 0.000 1.010 469 R CA -0.651 55.471 56.100 0.036 0.000 0.896 469 R CB 1.080 31.422 30.300 0.070 0.000 1.211 469 R HN 0.412 nan 8.270 nan 0.000 0.456 470 F N 2.253 122.202 119.950 -0.003 0.000 2.405 470 F HA 0.270 4.796 4.527 -0.001 0.000 0.358 470 F C 0.521 176.451 175.800 0.216 0.000 1.151 470 F CA -1.013 57.068 58.000 0.134 0.000 1.161 470 F CB 0.775 40.033 39.000 0.429 0.000 1.245 470 F HN 0.076 nan 8.300 nan 0.000 0.545 471 V N 3.871 123.936 119.914 0.251 0.000 2.769 471 V HA 0.613 4.733 4.120 -0.001 0.000 0.312 471 V C -0.851 175.275 176.094 0.053 0.000 1.058 471 V CA -0.506 61.847 62.300 0.089 0.000 0.952 471 V CB 2.151 33.869 31.823 -0.175 0.000 1.019 471 V HN 0.801 nan 8.190 nan 0.000 0.445 472 E N 3.990 124.164 120.200 -0.043 0.000 2.246 472 E HA 0.456 4.806 4.350 -0.001 0.000 0.266 472 E C -2.087 174.396 176.600 -0.195 0.000 0.880 472 E CA -0.559 55.831 56.400 -0.017 0.000 0.762 472 E CB 1.731 31.497 29.700 0.109 0.000 1.180 472 E HN 0.729 nan 8.360 nan 0.000 0.416 473 Y N 2.153 122.483 120.300 0.051 0.000 2.457 473 Y HA 0.377 4.926 4.550 -0.001 0.000 0.333 473 Y C 0.155 176.058 175.900 0.005 0.000 1.119 473 Y CA -0.870 57.242 58.100 0.020 0.000 1.143 473 Y CB 1.663 40.114 38.460 -0.016 0.000 1.230 473 Y HN 0.361 nan 8.280 nan 0.000 0.469 474 K N 3.249 123.750 120.400 0.168 0.000 2.244 474 K HA 0.629 4.949 4.320 -0.001 0.000 0.260 474 K C -1.609 175.004 176.600 0.022 0.000 0.951 474 K CA -0.312 56.018 56.287 0.072 0.000 0.826 474 K CB 0.787 33.319 32.500 0.054 0.000 1.108 474 K HN 0.692 nan 8.250 nan 0.000 0.433 475 I N 2.889 123.427 120.570 -0.054 0.000 2.433 475 I HA 0.193 4.362 4.170 -0.001 0.000 0.292 475 I C -0.785 175.260 176.117 -0.120 0.000 1.001 475 I CA -0.892 60.307 61.300 -0.168 0.000 1.119 475 I CB 1.888 39.655 38.000 -0.390 0.000 1.289 475 I HN 0.658 nan 8.210 nan 0.000 0.438 476 D N 5.803 126.132 120.400 -0.120 0.000 2.427 476 D HA 0.191 4.830 4.640 -0.001 0.000 0.226 476 D C 0.742 176.992 176.300 -0.084 0.000 1.076 476 D CA -0.153 53.803 54.000 -0.073 0.000 0.849 476 D CB 1.230 42.001 40.800 -0.048 0.000 1.052 476 D HN 0.506 nan 8.370 nan 0.000 0.515 477 E N 2.426 122.599 120.200 -0.045 0.000 2.072 477 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 477 E C 1.492 178.107 176.600 0.026 0.000 0.982 477 E CA 0.454 56.858 56.400 0.006 0.000 0.803 477 E CB 0.453 30.211 29.700 0.097 0.000 0.755 477 E HN 0.376 nan 8.360 nan 0.000 0.453 478 K N 1.401 121.811 120.400 0.017 0.000 2.057 478 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 478 K C 1.899 178.502 176.600 0.005 0.000 1.049 478 K CA 1.159 57.456 56.287 0.016 0.000 0.931 478 K CB 0.133 32.639 32.500 0.011 0.000 0.714 478 K HN -0.065 nan 8.250 nan 0.000 0.440 479 K N -1.161 119.233 120.400 -0.009 0.000 2.243 479 K HA 0.003 4.322 4.320 -0.001 0.000 0.201 479 K C 0.749 177.335 176.600 -0.023 0.000 1.051 479 K CA 0.734 57.011 56.287 -0.016 0.000 0.970 479 K CB 0.312 32.799 32.500 -0.022 0.000 0.755 479 K HN 0.419 nan 8.250 nan 0.000 0.465 480 G N 2.570 111.349 108.800 -0.035 0.000 2.182 480 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.248 480 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.248 480 G C 0.011 174.865 174.900 -0.076 0.000 1.042 480 G CA 0.511 45.583 45.100 -0.046 0.000 0.775 480 G HN 0.385 nan 8.290 nan 0.000 0.501 481 T N -3.154 111.343 114.554 -0.095 0.000 2.887 481 T HA 0.762 5.111 4.350 -0.001 0.000 0.288 481 T C -0.327 174.304 174.700 -0.115 0.000 1.021 481 T CA -0.384 61.660 62.100 -0.093 0.000 1.000 481 T CB 2.945 71.773 68.868 -0.066 0.000 1.034 481 T HN 1.473 nan 8.240 nan 0.000 0.467 482 V N 2.296 122.158 119.914 -0.088 0.000 2.604 482 V HA 0.638 4.757 4.120 -0.001 0.000 0.305 482 V C -1.026 175.139 176.094 0.119 0.000 1.043 482 V CA -0.661 61.630 62.300 -0.014 0.000 0.888 482 V CB 1.616 33.423 31.823 -0.026 0.000 0.995 482 V HN 1.132 nan 8.190 nan 0.000 0.429 483 Q N 4.996 124.914 119.800 0.198 0.000 2.327 483 Q HA 0.411 4.750 4.340 -0.001 0.000 0.270 483 Q C -0.637 175.550 176.000 0.313 0.000 1.022 483 Q CA -0.536 55.414 55.803 0.245 0.000 0.773 483 Q CB 1.657 30.462 28.738 0.112 0.000 1.251 483 Q HN 0.878 nan 8.270 nan 0.000 0.457 484 Q N 2.807 122.831 119.800 0.374 0.000 2.271 484 Q HA 0.112 4.451 4.340 -0.001 0.000 0.273 484 Q C 0.225 176.218 176.000 -0.012 0.000 1.051 484 Q CA 0.127 55.903 55.803 -0.045 0.000 0.901 484 Q CB 0.777 29.338 28.738 -0.294 0.000 1.174 484 Q HN 0.669 nan 8.270 nan 0.000 0.385 485 V N 1.944 121.842 119.914 -0.027 0.000 3.432 485 V HA 0.481 4.600 4.120 -0.001 0.000 0.298 485 V C -0.577 175.618 176.094 0.167 0.000 1.464 485 V CA -0.440 61.903 62.300 0.071 0.000 1.046 485 V CB -0.388 31.498 31.823 0.105 0.000 0.887 485 V HN 0.787 nan 8.190 nan 0.000 0.441 486 W N 1.049 122.260 121.300 -0.148 0.000 3.736 486 W HA 0.572 5.231 4.660 -0.001 0.000 0.276 486 W C -1.500 174.939 176.519 -0.134 0.000 1.268 486 W CA -0.009 57.250 57.345 -0.143 0.000 1.216 486 W CB 1.052 30.442 29.460 -0.118 0.000 1.284 486 W HN 0.422 nan 8.180 nan 0.000 0.562 487 E N 3.058 123.001 120.200 -0.428 0.000 2.437 487 E HA 0.705 5.054 4.350 -0.001 0.000 0.280 487 E C -2.177 174.085 176.600 -0.563 0.000 1.044 487 E CA -1.164 55.066 56.400 -0.283 0.000 0.826 487 E CB 3.280 32.859 29.700 -0.202 0.000 1.358 487 E HN 0.451 nan 8.360 nan 0.000 0.459 488 Y N -0.484 119.577 120.300 -0.399 0.000 2.522 488 Y HA 0.450 4.999 4.550 -0.001 0.000 0.326 488 Y C 0.241 175.915 175.900 -0.377 0.000 1.198 488 Y CA 0.423 58.237 58.100 -0.478 0.000 1.112 488 Y CB 1.767 39.903 38.460 -0.540 0.000 1.342 488 Y HN 1.011 nan 8.280 nan 0.000 0.460 489 G N 4.165 112.197 108.800 -1.281 0.000 2.213 489 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.226 489 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.226 489 G C 1.111 175.732 174.900 -0.464 0.000 0.992 489 G CA 0.465 44.937 45.100 -1.048 0.000 0.632 489 G HN 0.851 nan 8.290 nan 0.000 0.511 490 K N 0.778 120.966 120.400 -0.354 0.000 2.103 490 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 490 K C 1.937 178.263 176.600 -0.456 0.000 1.048 490 K CA 2.017 58.112 56.287 -0.321 0.000 0.930 490 K CB -0.130 32.165 32.500 -0.341 0.000 0.716 490 K HN 0.392 nan 8.250 nan 0.000 0.444 491 E N 0.008 119.940 120.200 -0.446 0.000 2.427 491 E HA -0.024 4.325 4.350 -0.001 0.000 0.196 491 E C 1.301 177.714 176.600 -0.312 0.000 1.028 491 E CA 0.535 56.714 56.400 -0.368 0.000 0.864 491 E CB 0.235 29.724 29.700 -0.352 0.000 0.813 491 E HN 0.281 nan 8.360 nan 0.000 0.514 492 R N -0.038 120.252 120.500 -0.350 0.000 2.317 492 R HA 0.238 4.577 4.340 -0.001 0.000 0.208 492 R C 0.917 177.194 176.300 -0.038 0.000 0.914 492 R CA 0.391 56.328 56.100 -0.271 0.000 1.060 492 R CB 0.239 30.207 30.300 -0.553 0.000 1.015 492 R HN 0.161 nan 8.270 nan 0.000 0.498 493 G N 1.166 109.975 108.800 0.015 0.000 2.692 493 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.248 493 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.248 493 G C 0.308 175.373 174.900 0.274 0.000 1.340 493 G CA 0.322 45.504 45.100 0.138 0.000 0.896 493 G HN 0.283 nan 8.290 nan 0.000 0.570 494 Y N 0.829 121.217 120.300 0.147 0.000 2.181 494 Y HA -0.158 4.391 4.550 -0.001 0.000 0.284 494 Y C 2.676 178.734 175.900 0.264 0.000 1.179 494 Y CA 2.811 61.035 58.100 0.206 0.000 1.179 494 Y CB -0.149 38.413 38.460 0.169 0.000 0.973 494 Y HN 0.480 nan 8.280 nan 0.000 0.519 495 D N -1.287 119.311 120.400 0.329 0.000 2.403 495 D HA -0.143 4.496 4.640 -0.001 0.000 0.227 495 D C 0.584 176.961 176.300 0.129 0.000 0.995 495 D CA 0.977 55.110 54.000 0.222 0.000 0.928 495 D CB -0.325 40.627 40.800 0.253 0.000 0.887 495 D HN 0.400 nan 8.370 nan 0.000 0.529 496 F N 0.050 119.988 119.950 -0.019 0.000 2.815 496 F HA 0.153 4.679 4.527 -0.001 0.000 0.323 496 F C -0.938 174.885 175.800 0.037 0.000 1.151 496 F CA -0.833 57.146 58.000 -0.035 0.000 1.191 496 F CB 0.269 39.239 39.000 -0.049 0.000 1.069 496 F HN -0.274 nan 8.300 nan 0.000 0.514 497 Y N 1.279 121.509 120.300 -0.117 0.000 2.353 497 Y HA 0.577 5.126 4.550 -0.001 0.000 0.340 497 Y C -0.543 175.223 175.900 -0.224 0.000 0.972 497 Y CA -0.945 57.078 58.100 -0.128 0.000 1.157 497 Y CB 1.081 39.450 38.460 -0.151 0.000 1.157 497 Y HN -0.028 nan 8.280 nan 0.000 0.495 498 S N 9.668 125.084 115.700 -0.474 0.000 2.474 498 S HA 0.227 4.697 4.470 -0.001 0.000 0.320 498 S C -1.877 172.293 174.600 -0.716 0.000 1.067 498 S CA -1.224 56.636 58.200 -0.566 0.000 1.127 498 S CB 1.065 64.037 63.200 -0.380 0.000 0.971 498 S HN 0.641 nan 8.310 nan 0.000 0.472 499 P HA -0.018 nan 4.420 nan 0.000 0.220 499 P C 0.391 177.571 177.300 -0.200 0.000 1.148 499 P CA 0.936 63.682 63.100 -0.590 0.000 0.803 499 P CB -0.167 31.386 31.700 -0.245 0.000 0.782 500 I N -6.836 113.602 120.570 -0.220 0.000 3.264 500 I HA 0.609 4.779 4.170 -0.001 0.000 0.315 500 I C 0.134 176.154 176.117 -0.163 0.000 1.154 500 I CA -0.769 60.468 61.300 -0.105 0.000 0.962 500 I CB 1.528 39.523 38.000 -0.010 0.000 1.265 500 I HN 0.017 nan 8.210 nan 0.000 0.463 501 T N 0.530 115.051 114.554 -0.054 0.000 0.563 501 T HA -0.178 4.172 4.350 -0.001 0.000 0.774 501 T C 0.233 174.677 174.700 -0.428 0.000 0.992 501 T CA 0.517 62.556 62.100 -0.102 0.000 4.077 501 T CB -2.077 66.811 68.868 0.034 0.000 2.303 501 T HN 2.623 nan 8.240 nan 0.000 0.398 502 S N -0.943 114.424 115.700 -0.556 0.000 3.634 502 S HA 0.305 4.774 4.470 -0.001 0.000 0.749 502 S C -0.741 173.406 174.600 -0.756 0.000 1.019 502 S CA -0.162 57.534 58.200 -0.839 0.000 1.133 502 S CB -0.977 61.149 63.200 -1.790 0.000 0.657 502 S HN 2.104 nan 8.310 nan 0.000 0.411 503 I N 1.846 122.035 120.570 -0.634 0.000 2.842 503 I HA 0.717 4.886 4.170 -0.001 0.000 0.297 503 I C -1.489 174.419 176.117 -0.349 0.000 1.380 503 I CA -0.996 60.040 61.300 -0.439 0.000 1.018 503 I CB 1.762 39.566 38.000 -0.326 0.000 1.311 503 I HN 0.968 nan 8.210 nan 0.000 0.439 504 I N 2.874 123.243 120.570 -0.336 0.000 2.957 504 I HA 0.754 4.923 4.170 -0.001 0.000 0.310 504 I C -1.074 175.001 176.117 -0.070 0.000 1.063 504 I CA -0.501 60.601 61.300 -0.331 0.000 1.033 504 I CB 2.278 40.010 38.000 -0.447 0.000 1.230 504 I HN 0.725 nan 8.210 nan 0.000 0.447 505 E N 2.435 122.711 120.200 0.126 0.000 2.343 505 E HA 0.214 4.563 4.350 -0.001 0.000 0.286 505 E C -2.084 174.664 176.600 0.246 0.000 0.915 505 E CA -0.676 55.905 56.400 0.301 0.000 0.784 505 E CB 2.025 32.008 29.700 0.472 0.000 1.251 505 E HN 0.669 nan 8.360 nan 0.000 0.407 506 Y N 3.667 124.016 120.300 0.083 0.000 2.526 506 Y HA 0.073 4.622 4.550 -0.001 0.000 0.330 506 Y C -0.458 175.451 175.900 0.015 0.000 1.156 506 Y CA 0.395 58.490 58.100 -0.008 0.000 1.419 506 Y CB 0.723 39.116 38.460 -0.112 0.000 1.250 506 Y HN 0.372 nan 8.280 nan 0.000 0.540 507 Q N 6.360 125.687 119.800 -0.788 0.000 2.431 507 Q HA 0.369 4.708 4.340 -0.001 0.000 0.249 507 Q C 0.708 176.188 176.000 -0.866 0.000 1.025 507 Q CA 0.137 55.591 55.803 -0.582 0.000 0.835 507 Q CB 1.478 30.071 28.738 -0.241 0.000 1.207 507 Q HN 0.956 nan 8.270 nan 0.000 0.490 508 A N 3.229 125.695 122.820 -0.591 0.000 1.972 508 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 508 A C 1.542 179.024 177.584 -0.169 0.000 1.169 508 A CA 1.982 53.865 52.037 -0.257 0.000 0.635 508 A CB -0.154 18.855 19.000 0.015 0.000 0.810 508 A HN 0.698 nan 8.150 nan 0.000 0.446 509 D N -0.527 119.772 120.400 -0.168 0.000 2.178 509 D HA -0.173 4.466 4.640 -0.001 0.000 0.201 509 D C 1.456 177.693 176.300 -0.104 0.000 0.980 509 D CA 1.337 55.266 54.000 -0.118 0.000 0.842 509 D CB -0.359 40.365 40.800 -0.128 0.000 0.948 509 D HN 0.522 nan 8.370 nan 0.000 0.472 510 R N -1.046 119.389 120.500 -0.110 0.000 2.600 510 R HA 0.149 4.489 4.340 -0.001 0.000 0.392 510 R C -0.300 176.028 176.300 0.048 0.000 1.032 510 R CA -0.255 55.826 56.100 -0.033 0.000 1.139 510 R CB -0.106 30.140 30.300 -0.091 0.000 1.400 510 R HN -0.064 nan 8.270 nan 0.000 0.566 511 N N 1.936 120.603 118.700 -0.056 0.000 2.705 511 N HA -0.165 4.575 4.740 -0.001 0.000 0.255 511 N C -1.078 174.488 175.510 0.093 0.000 1.008 511 N CA 1.309 54.358 53.050 -0.001 0.000 0.742 511 N CB -0.563 38.006 38.487 0.137 0.000 0.906 511 N HN 0.456 nan 8.380 nan 0.000 0.541 512 T N -2.831 111.699 114.554 -0.039 0.000 2.930 512 T HA 0.652 5.002 4.350 -0.001 0.000 0.290 512 T C 0.077 174.784 174.700 0.012 0.000 1.052 512 T CA -1.052 61.111 62.100 0.104 0.000 1.017 512 T CB 1.744 70.739 68.868 0.211 0.000 1.137 512 T HN 0.171 nan 8.240 nan 0.000 0.511 513 M N 2.861 122.549 119.600 0.146 0.000 2.101 513 M HA 0.598 5.078 4.480 -0.001 0.000 0.340 513 M C -1.317 175.136 176.300 0.256 0.000 1.057 513 M CA -1.609 53.778 55.300 0.146 0.000 0.984 513 M CB 0.268 32.904 32.600 0.061 0.000 1.560 513 M HN 0.686 nan 8.290 nan 0.000 0.435 514 F N 4.094 124.096 119.950 0.086 0.000 2.375 514 F HA 0.816 5.342 4.527 -0.001 0.000 0.333 514 F C 0.095 175.905 175.800 0.016 0.000 1.104 514 F CA -0.202 57.867 58.000 0.115 0.000 1.149 514 F CB 0.974 40.049 39.000 0.125 0.000 1.190 514 F HN 0.618 nan 8.300 nan 0.000 0.533 515 G N 4.070 112.275 108.800 -0.992 0.000 2.718 515 G HA2 0.522 4.482 3.960 -0.001 0.000 0.295 515 G HA3 0.522 4.482 3.960 -0.001 0.000 0.295 515 G C -2.537 171.921 174.900 -0.738 0.000 1.421 515 G CA -0.639 43.907 45.100 -0.923 0.000 0.902 515 G HN 0.658 nan 8.290 nan 0.000 0.501 516 F N 1.683 121.256 119.950 -0.627 0.000 2.671 516 F HA 0.646 5.173 4.527 -0.001 0.000 0.332 516 F C 0.195 175.786 175.800 -0.349 0.000 1.189 516 F CA -0.826 56.932 58.000 -0.403 0.000 0.988 516 F CB 1.926 40.714 39.000 -0.354 0.000 1.258 516 F HN 0.696 nan 8.300 nan 0.000 0.471 517 G N 2.853 111.193 108.800 -0.766 0.000 2.350 517 G HA2 0.437 4.397 3.960 -0.001 0.000 0.306 517 G HA3 0.437 4.397 3.960 -0.001 0.000 0.306 517 G C 0.588 174.854 174.900 -1.057 0.000 1.094 517 G CA -0.162 44.490 45.100 -0.747 0.000 0.953 517 G HN 1.033 nan 8.290 nan 0.000 0.420 518 G N 0.732 109.024 108.800 -0.845 0.000 2.887 518 G HA2 0.172 4.131 3.960 -0.001 0.000 0.211 518 G HA3 0.172 4.131 3.960 -0.001 0.000 0.211 518 G C 1.073 175.837 174.900 -0.227 0.000 1.152 518 G CA 0.706 45.473 45.100 -0.555 0.000 0.769 518 G HN 0.869 nan 8.290 nan 0.000 0.541 519 S N -0.010 115.490 115.700 -0.333 0.000 2.809 519 S HA 0.418 4.887 4.470 -0.001 0.000 0.248 519 S C 0.185 174.565 174.600 -0.367 0.000 1.071 519 S CA -0.564 57.454 58.200 -0.303 0.000 1.059 519 S CB -0.098 62.901 63.200 -0.335 0.000 0.923 519 S HN 0.128 nan 8.310 nan 0.000 0.516 520 I N 2.856 123.211 120.570 -0.359 0.000 2.668 520 I HA 0.101 4.271 4.170 -0.001 0.000 0.285 520 I C 0.831 176.766 176.117 -0.303 0.000 1.168 520 I CA 0.241 61.288 61.300 -0.421 0.000 1.424 520 I CB -0.317 37.401 38.000 -0.469 0.000 1.377 520 I HN 0.593 nan 8.210 nan 0.000 0.560 521 H N 2.774 121.745 119.070 -0.166 0.000 2.899 521 H HA -0.194 4.361 4.556 -0.001 0.000 0.282 521 H C 1.176 176.453 175.328 -0.085 0.000 1.198 521 H CA 0.080 56.099 56.048 -0.047 0.000 1.140 521 H CB -0.936 28.845 29.762 0.032 0.000 1.317 521 H HN 0.577 nan 8.280 nan 0.000 0.375 522 L N -0.297 120.814 121.223 -0.187 0.000 2.043 522 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 522 L C 1.632 178.393 176.870 -0.182 0.000 1.075 522 L CA 1.985 56.630 54.840 -0.325 0.000 0.752 522 L CB -0.327 41.318 42.059 -0.691 0.000 0.891 522 L HN 0.304 nan 8.230 nan 0.000 0.432 523 F N -1.271 118.774 119.950 0.158 0.000 2.765 523 F HA 0.177 4.703 4.527 -0.001 0.000 0.302 523 F C 0.922 176.823 175.800 0.169 0.000 1.111 523 F CA -0.730 57.375 58.000 0.175 0.000 1.359 523 F CB -0.751 38.389 39.000 0.233 0.000 1.097 523 F HN 0.018 nan 8.300 nan 0.000 0.577 524 D N 1.694 122.275 120.400 0.301 0.000 2.455 524 D HA 0.047 4.686 4.640 -0.001 0.000 0.234 524 D C -0.020 176.362 176.300 0.137 0.000 1.224 524 D CA 0.222 54.339 54.000 0.195 0.000 0.999 524 D CB 0.216 41.091 40.800 0.125 0.000 1.072 524 D HN -0.193 nan 8.370 nan 0.000 0.514 525 V N 3.221 123.217 119.914 0.135 0.000 2.625 525 V HA 0.179 4.299 4.120 -0.001 0.000 0.305 525 V C 1.850 177.988 176.094 0.073 0.000 1.055 525 V CA 1.274 63.635 62.300 0.103 0.000 1.209 525 V CB 0.580 32.455 31.823 0.086 0.000 0.877 525 V HN 0.871 nan 8.190 nan 0.000 0.489 526 G N 3.534 112.377 108.800 0.071 0.000 2.199 526 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.254 526 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.254 526 G C 0.134 175.066 174.900 0.054 0.000 0.982 526 G CA -0.040 45.094 45.100 0.056 0.000 0.632 526 G HN 0.613 nan 8.290 nan 0.000 0.529 527 Q N 1.048 120.885 119.800 0.062 0.000 2.256 527 Q HA 0.446 4.786 4.340 -0.001 0.000 0.257 527 Q C -2.284 173.755 176.000 0.065 0.000 0.936 527 Q CA -2.172 53.666 55.803 0.059 0.000 0.903 527 Q CB 1.780 30.549 28.738 0.051 0.000 1.263 527 Q HN 0.300 nan 8.270 nan 0.000 0.440 528 P HA -0.046 nan 4.420 nan 0.000 0.264 528 P C -0.451 176.892 177.300 0.071 0.000 1.183 528 P CA 0.200 63.332 63.100 0.053 0.000 0.763 528 P CB 0.394 32.131 31.700 0.061 0.000 0.807 529 T N 2.088 116.657 114.554 0.025 0.000 2.913 529 T HA 0.235 4.584 4.350 -0.001 0.000 0.297 529 T C 0.340 175.127 174.700 0.145 0.000 1.029 529 T CA -0.279 61.833 62.100 0.019 0.000 1.104 529 T CB 0.553 69.352 68.868 -0.117 0.000 0.964 529 T HN 0.108 nan 8.240 nan 0.000 0.532 530 V N 2.226 122.189 119.914 0.083 0.000 2.398 530 V HA 0.639 4.758 4.120 -0.001 0.000 0.286 530 V C 0.701 176.758 176.094 -0.061 0.000 1.026 530 V CA -0.698 61.630 62.300 0.046 0.000 0.868 530 V CB 1.610 33.402 31.823 -0.052 0.000 0.982 530 V HN 1.053 nan 8.190 nan 0.000 0.443 531 G N 3.678 112.350 108.800 -0.212 0.000 2.384 531 G HA2 0.508 4.467 3.960 -0.001 0.000 0.316 531 G HA3 0.508 4.467 3.960 -0.001 0.000 0.316 531 G C -0.617 174.062 174.900 -0.368 0.000 1.160 531 G CA -0.509 44.240 45.100 -0.584 0.000 0.936 531 G HN 0.601 nan 8.290 nan 0.000 0.455 532 K N 3.803 123.894 120.400 -0.515 0.000 2.316 532 K HA 0.370 4.689 4.320 -0.001 0.000 0.267 532 K C -0.250 176.304 176.600 -0.077 0.000 1.025 532 K CA -0.610 55.563 56.287 -0.191 0.000 0.896 532 K CB 0.720 33.140 32.500 -0.133 0.000 1.124 532 K HN 0.366 nan 8.250 nan 0.000 0.451 533 L N 4.138 125.422 121.223 0.101 0.000 2.361 533 L HA 0.229 4.568 4.340 -0.001 0.000 0.278 533 L C -0.126 176.770 176.870 0.043 0.000 1.113 533 L CA -0.098 54.798 54.840 0.093 0.000 0.849 533 L CB 0.627 42.639 42.059 -0.079 0.000 1.155 533 L HN 0.648 nan 8.230 nan 0.000 0.452 534 N N 2.305 121.048 118.700 0.073 0.000 2.240 534 N HA 0.407 5.146 4.740 -0.001 0.000 0.302 534 N C -1.306 174.345 175.510 0.234 0.000 1.106 534 N CA -0.786 52.363 53.050 0.165 0.000 0.778 534 N CB 1.984 40.664 38.487 0.321 0.000 1.431 534 N HN 0.530 nan 8.380 nan 0.000 0.479 535 E N 1.999 122.323 120.200 0.206 0.000 2.218 535 E HA 0.370 4.720 4.350 -0.001 0.000 0.263 535 E C -0.983 175.659 176.600 0.069 0.000 0.879 535 E CA -0.646 55.895 56.400 0.234 0.000 0.762 535 E CB 1.809 31.683 29.700 0.290 0.000 1.166 535 E HN 0.300 nan 8.360 nan 0.000 0.415 536 I N 2.513 123.141 120.570 0.097 0.000 2.362 536 I HA 0.156 4.325 4.170 -0.001 0.000 0.289 536 I C 0.098 176.288 176.117 0.121 0.000 0.994 536 I CA -0.981 60.312 61.300 -0.012 0.000 1.158 536 I CB 1.192 39.095 38.000 -0.161 0.000 1.315 536 I HN 0.553 nan 8.210 nan 0.000 0.451 537 D N 3.712 124.162 120.400 0.083 0.000 2.493 537 D HA -0.132 4.507 4.640 -0.001 0.000 0.240 537 D C 0.837 177.327 176.300 0.317 0.000 1.142 537 D CA 0.552 54.658 54.000 0.177 0.000 0.872 537 D CB 0.761 41.632 40.800 0.119 0.000 1.173 537 D HN 0.464 nan 8.370 nan 0.000 0.467 538 Y N 3.682 124.125 120.300 0.239 0.000 2.395 538 Y HA -0.008 4.541 4.550 -0.001 0.000 0.293 538 Y C 1.973 178.137 175.900 0.440 0.000 1.123 538 Y CA 1.204 59.505 58.100 0.336 0.000 1.227 538 Y CB 0.211 38.771 38.460 0.166 0.000 1.012 538 Y HN 0.418 nan 8.280 nan 0.000 0.552 539 K N -0.840 119.765 120.400 0.342 0.000 2.099 539 K HA -0.065 4.254 4.320 -0.001 0.000 0.203 539 K C 1.875 178.547 176.600 0.120 0.000 1.047 539 K CA 1.581 57.997 56.287 0.216 0.000 0.963 539 K CB -0.108 32.516 32.500 0.207 0.000 0.759 539 K HN 0.349 nan 8.250 nan 0.000 0.451 540 T N -2.007 112.614 114.554 0.112 0.000 3.040 540 T HA 0.183 4.532 4.350 -0.001 0.000 0.250 540 T C 0.234 174.947 174.700 0.021 0.000 1.058 540 T CA -0.209 61.922 62.100 0.052 0.000 0.988 540 T CB 0.049 68.947 68.868 0.051 0.000 0.993 540 T HN 0.189 nan 8.240 nan 0.000 0.519 541 K N 1.139 121.567 120.400 0.048 0.000 3.088 541 K HA -0.159 4.160 4.320 -0.001 0.000 0.273 541 K C -0.545 176.032 176.600 -0.038 0.000 1.111 541 K CA 0.741 57.023 56.287 -0.008 0.000 0.803 541 K CB -1.609 30.839 32.500 -0.085 0.000 1.226 541 K HN 0.685 nan 8.250 nan 0.000 0.485 542 E N 0.481 120.670 120.200 -0.019 0.000 2.313 542 E HA 0.209 4.558 4.350 -0.001 0.000 0.272 542 E C 0.034 176.585 176.600 -0.083 0.000 1.038 542 E CA -0.553 55.824 56.400 -0.038 0.000 0.863 542 E CB 1.293 30.980 29.700 -0.020 0.000 1.060 542 E HN -0.068 nan 8.360 nan 0.000 0.402 543 V N 5.014 124.879 119.914 -0.081 0.000 2.397 543 V HA -0.035 4.084 4.120 -0.001 0.000 0.262 543 V C 1.016 177.029 176.094 -0.134 0.000 1.047 543 V CA 0.195 62.437 62.300 -0.096 0.000 1.003 543 V CB 0.279 32.075 31.823 -0.045 0.000 1.037 543 V HN 0.593 nan 8.190 nan 0.000 0.480 544 K N 3.700 123.961 120.400 -0.232 0.000 2.211 544 K HA 0.216 4.536 4.320 -0.001 0.000 0.201 544 K C 0.197 176.581 176.600 -0.359 0.000 1.052 544 K CA 0.703 56.702 56.287 -0.481 0.000 0.973 544 K CB 0.490 32.352 32.500 -1.063 0.000 0.766 544 K HN 0.470 nan 8.250 nan 0.000 0.466 545 V N 1.183 120.999 119.914 -0.162 0.000 2.760 545 V HA 0.315 4.434 4.120 -0.001 0.000 0.309 545 V C -1.255 174.860 176.094 0.034 0.000 1.077 545 V CA -0.967 61.336 62.300 0.004 0.000 0.910 545 V CB 2.458 34.370 31.823 0.149 0.000 1.008 545 V HN 0.127 nan 8.190 nan 0.000 0.424 546 E N 4.121 124.350 120.200 0.049 0.000 2.302 546 E HA 0.653 5.002 4.350 -0.001 0.000 0.263 546 E C -1.799 174.839 176.600 0.063 0.000 0.897 546 E CA -0.382 56.055 56.400 0.061 0.000 0.809 546 E CB 1.484 31.225 29.700 0.067 0.000 1.270 546 E HN 0.680 nan 8.360 nan 0.000 0.410 547 I N 3.058 123.658 120.570 0.049 0.000 2.498 547 I HA 0.370 4.539 4.170 -0.001 0.000 0.290 547 I C -0.856 175.300 176.117 0.065 0.000 1.032 547 I CA -1.086 60.253 61.300 0.065 0.000 1.073 547 I CB 1.989 40.031 38.000 0.069 0.000 1.251 547 I HN 0.418 nan 8.210 nan 0.000 0.426 548 D N 5.083 125.528 120.400 0.074 0.000 2.168 548 D HA 0.469 5.108 4.640 -0.001 0.000 0.246 548 D C -0.618 175.731 176.300 0.082 0.000 1.050 548 D CA -0.092 53.943 54.000 0.058 0.000 0.857 548 D CB 2.451 43.285 40.800 0.057 0.000 1.169 548 D HN 0.038 nan 8.370 nan 0.000 0.453 549 V N 3.044 122.988 119.914 0.050 0.000 2.417 549 V HA 0.397 4.516 4.120 -0.001 0.000 0.291 549 V C -0.348 175.784 176.094 0.062 0.000 1.024 549 V CA -0.813 61.530 62.300 0.071 0.000 0.861 549 V CB 1.428 33.279 31.823 0.047 0.000 0.985 549 V HN 0.313 nan 8.190 nan 0.000 0.436 550 L N 4.347 125.649 121.223 0.132 0.000 2.296 550 L HA 0.514 4.853 4.340 -0.001 0.000 0.286 550 L C 0.718 177.681 176.870 0.155 0.000 1.023 550 L CA 0.209 55.143 54.840 0.157 0.000 0.812 550 L CB 2.000 44.120 42.059 0.102 0.000 1.223 550 L HN 0.846 nan 8.230 nan 0.000 0.421 551 S N 0.517 116.316 115.700 0.164 0.000 2.568 551 S HA 0.016 4.485 4.470 -0.001 0.000 0.282 551 S C 0.872 175.427 174.600 -0.074 0.000 1.338 551 S CA -0.102 58.087 58.200 -0.018 0.000 1.045 551 S CB 0.466 63.544 63.200 -0.203 0.000 0.873 551 S HN 0.753 nan 8.310 nan 0.000 0.516 552 D N 1.252 121.554 120.400 -0.163 0.000 2.363 552 D HA 0.023 4.663 4.640 -0.001 0.000 0.220 552 D C 0.056 176.318 176.300 -0.063 0.000 0.994 552 D CA 0.486 54.415 54.000 -0.118 0.000 0.890 552 D CB 0.019 40.722 40.800 -0.162 0.000 0.906 552 D HN 0.568 nan 8.370 nan 0.000 0.530 553 K N 0.435 120.786 120.400 -0.081 0.000 2.469 553 K HA 0.443 4.762 4.320 -0.001 0.000 0.254 553 K C -2.943 173.653 176.600 -0.007 0.000 0.939 553 K CA -2.172 54.109 56.287 -0.010 0.000 0.812 553 K CB 2.648 35.171 32.500 0.037 0.000 1.301 553 K HN -0.208 nan 8.250 nan 0.000 0.433 554 P HA 0.074 nan 4.420 nan 0.000 0.268 554 P C -1.091 176.271 177.300 0.104 0.000 1.205 554 P CA 0.031 63.171 63.100 0.066 0.000 0.771 554 P CB 0.114 31.862 31.700 0.080 0.000 0.858 555 N N -0.310 118.430 118.700 0.067 0.000 2.746 555 N HA -0.223 4.516 4.740 -0.001 0.000 0.250 555 N C -0.476 175.108 175.510 0.124 0.000 1.055 555 N CA 0.485 53.590 53.050 0.092 0.000 0.699 555 N CB -1.373 37.202 38.487 0.147 0.000 0.919 555 N HN 0.563 nan 8.380 nan 0.000 0.548 556 Q N 0.831 120.583 119.800 -0.079 0.000 2.414 556 Q HA 0.276 4.615 4.340 -0.001 0.000 0.256 556 Q C -0.678 175.101 176.000 -0.368 0.000 0.974 556 Q CA -0.400 55.205 55.803 -0.331 0.000 0.723 556 Q CB 1.262 29.624 28.738 -0.626 0.000 1.281 556 Q HN 0.278 nan 8.270 nan 0.000 0.470 557 T N 2.298 116.719 114.554 -0.222 0.000 2.903 557 T HA 0.104 4.453 4.350 -0.001 0.000 0.314 557 T C -0.168 174.401 174.700 -0.219 0.000 1.078 557 T CA 0.093 62.076 62.100 -0.196 0.000 1.114 557 T CB 0.300 69.147 68.868 -0.034 0.000 0.987 557 T HN 0.495 nan 8.240 nan 0.000 0.548 558 H N 2.151 121.287 119.070 0.109 0.000 2.508 558 H HA 0.247 4.802 4.556 -0.001 0.000 0.344 558 H C -0.023 175.515 175.328 0.349 0.000 1.192 558 H CA -0.465 55.741 56.048 0.263 0.000 1.290 558 H CB 1.021 31.008 29.762 0.376 0.000 1.571 558 H HN 0.750 nan 8.280 nan 0.000 0.555 559 Y N 0.545 121.096 120.300 0.417 0.000 2.439 559 Y HA 0.272 4.822 4.550 -0.001 0.000 0.281 559 Y C 0.362 176.415 175.900 0.255 0.000 1.145 559 Y CA 0.575 58.845 58.100 0.284 0.000 1.252 559 Y CB 0.848 39.493 38.460 0.309 0.000 1.271 559 Y HN 0.435 nan 8.280 nan 0.000 0.516 560 R N -0.809 119.679 120.500 -0.020 0.000 2.766 560 R HA 0.709 5.048 4.340 -0.001 0.000 0.270 560 R C -1.754 174.254 176.300 -0.487 0.000 1.035 560 R CA -0.550 55.414 56.100 -0.227 0.000 0.911 560 R CB 1.761 31.911 30.300 -0.250 0.000 1.243 560 R HN 0.173 nan 8.270 nan 0.000 0.460 561 A N 0.841 123.414 122.820 -0.412 0.000 2.594 561 A HA 0.794 5.113 4.320 -0.001 0.000 0.291 561 A C -1.969 175.674 177.584 0.098 0.000 1.105 561 A CA -0.529 51.303 52.037 -0.341 0.000 0.694 561 A CB 1.519 20.161 19.000 -0.597 0.000 1.291 561 A HN 0.296 nan 8.150 nan 0.000 0.410 562 L N 0.144 121.395 121.223 0.047 0.000 2.422 562 L HA 0.546 4.886 4.340 -0.001 0.000 0.264 562 L C -0.567 176.195 176.870 -0.179 0.000 0.984 562 L CA -0.150 54.703 54.840 0.021 0.000 0.819 562 L CB 1.974 44.043 42.059 0.017 0.000 1.330 562 L HN 0.698 nan 8.230 nan 0.000 0.410 563 L N 3.804 124.792 121.223 -0.391 0.000 2.283 563 L HA 0.552 4.891 4.340 -0.001 0.000 0.287 563 L C -0.394 176.300 176.870 -0.293 0.000 1.073 563 L CA -0.657 53.905 54.840 -0.463 0.000 0.822 563 L CB 0.778 42.490 42.059 -0.578 0.000 1.186 563 L HN 0.569 nan 8.230 nan 0.000 0.436 564 V N 2.723 122.464 119.914 -0.289 0.000 2.532 564 V HA 0.601 4.720 4.120 -0.001 0.000 0.295 564 V C -0.256 175.689 176.094 -0.248 0.000 1.041 564 V CA -0.778 61.388 62.300 -0.223 0.000 0.926 564 V CB 1.661 33.353 31.823 -0.219 0.000 0.992 564 V HN 0.738 nan 8.190 nan 0.000 0.457 565 R N 4.152 124.510 120.500 -0.237 0.000 2.337 565 R HA 0.434 4.773 4.340 -0.001 0.000 0.319 565 R C -2.180 173.963 176.300 -0.262 0.000 0.954 565 R CA -1.700 54.271 56.100 -0.216 0.000 0.840 565 R CB 1.956 32.143 30.300 -0.187 0.000 1.164 565 R HN 0.512 nan 8.270 nan 0.000 0.472 566 P HA -0.207 nan 4.420 nan 0.000 0.219 566 P C 0.794 177.975 177.300 -0.199 0.000 1.146 566 P CA 1.084 63.998 63.100 -0.310 0.000 0.808 566 P CB 0.350 32.058 31.700 0.014 0.000 0.779 567 Q N -0.409 119.349 119.800 -0.070 0.000 2.170 567 Q HA -0.166 4.174 4.340 -0.001 0.000 0.203 567 Q C 1.826 177.774 176.000 -0.087 0.000 0.976 567 Q CA 1.343 57.142 55.803 -0.006 0.000 0.858 567 Q CB -0.418 28.311 28.738 -0.015 0.000 0.907 567 Q HN 0.542 nan 8.270 nan 0.000 0.433 568 Q N -0.848 118.833 119.800 -0.198 0.000 2.360 568 Q HA 0.169 4.508 4.340 -0.001 0.000 0.202 568 Q C 1.694 177.470 176.000 -0.373 0.000 0.915 568 Q CA -0.074 55.584 55.803 -0.242 0.000 0.943 568 Q CB 0.280 28.867 28.738 -0.251 0.000 1.064 568 Q HN 0.321 nan 8.270 nan 0.000 0.511 569 M N -0.482 118.772 119.600 -0.578 0.000 2.349 569 M HA 0.012 4.491 4.480 -0.001 0.000 0.266 569 M C -0.310 175.405 176.300 -0.974 0.000 1.076 569 M CA 1.102 55.823 55.300 -0.964 0.000 1.126 569 M CB 0.602 32.248 32.600 -1.590 0.000 1.392 569 M HN 0.051 nan 8.290 nan 0.000 0.440 570 F N 0.927 120.793 119.950 -0.140 0.000 2.523 570 F HA 0.330 4.857 4.527 -0.001 0.000 0.322 570 F C 0.478 176.271 175.800 -0.012 0.000 1.361 570 F CA -1.453 56.533 58.000 -0.023 0.000 1.151 570 F CB -0.214 38.819 39.000 0.054 0.000 1.391 570 F HN -0.092 nan 8.300 nan 0.000 0.566 571 K N 0.000 120.423 120.400 0.038 0.000 2.780 571 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 571 K CA 0.000 56.294 56.287 0.012 0.000 0.838 571 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 571 K HN 0.000 nan 8.250 nan 0.000 0.543