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 3gvg_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRKPLIAGNW KMNLNHYEAI ALVQKIAFSL PDKYYDRVDV AVIPPFTDLR DATA SEQUENCE SVQTLVDGDK LRLTYGAQDL SPHDSGAYTG DVSGAFLAKL GCSYVVVGHS DATA SEQUENCE ERRTYHNEDD ALVAAKAATA LKHGLTPIVC IGEHLDVREA GNHVAHNIEQ DATA SEQUENCE LRGSLAGLLA EQIGSVVIAY EPVWAIGTGR VASAADAQEV CAAIRKELAS DATA SEQUENCE LASPRIADTV RVLYGGSVNA KNVGDIVAQD DVDGGLVGGA SLDGEHFATL DATA SEQUENCE AAIAAG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.212 63.200 0.019 0.000 0.593 3 R N 1.388 121.904 120.500 0.027 0.000 2.297 3 R HA 0.389 4.728 4.340 -0.002 0.000 0.308 3 R C -0.307 176.015 176.300 0.037 0.000 1.029 3 R CA -0.593 55.528 56.100 0.034 0.000 0.929 3 R CB 0.981 31.303 30.300 0.036 0.000 1.046 3 R HN 0.394 nan 8.270 nan 0.000 0.461 4 K N 4.787 125.213 120.400 0.044 0.000 2.322 4 K HA 0.170 4.489 4.320 -0.002 0.000 0.283 4 K C -2.079 174.551 176.600 0.050 0.000 1.042 4 K CA -1.621 54.695 56.287 0.048 0.000 0.958 4 K CB 0.681 33.216 32.500 0.058 0.000 0.984 4 K HN 0.252 nan 8.250 nan 0.000 0.473 5 P HA 0.024 nan 4.420 nan 0.000 0.272 5 P C -1.204 176.118 177.300 0.038 0.000 1.223 5 P CA -0.460 62.661 63.100 0.034 0.000 0.784 5 P CB 0.639 32.350 31.700 0.018 0.000 0.923 6 L N 3.156 124.397 121.223 0.030 0.000 2.376 6 L HA 0.470 4.809 4.340 -0.002 0.000 0.275 6 L C -1.162 175.709 176.870 0.002 0.000 0.987 6 L CA -0.545 54.307 54.840 0.021 0.000 0.828 6 L CB 1.009 43.073 42.059 0.009 0.000 1.249 6 L HN 0.159 nan 8.230 nan 0.000 0.409 7 I N 5.259 125.827 120.570 -0.005 0.000 2.354 7 I HA 0.586 4.755 4.170 -0.002 0.000 0.286 7 I C -0.031 176.151 176.117 0.110 0.000 1.007 7 I CA -0.427 60.874 61.300 0.002 0.000 1.167 7 I CB 1.210 39.128 38.000 -0.137 0.000 1.320 7 I HN 0.789 nan 8.210 nan 0.000 0.458 8 A N 4.946 127.845 122.820 0.132 0.000 2.318 8 A HA 0.763 5.082 4.320 -0.002 0.000 0.317 8 A C 0.288 178.007 177.584 0.225 0.000 1.159 8 A CA -0.552 51.560 52.037 0.126 0.000 0.799 8 A CB 1.197 20.132 19.000 -0.109 0.000 1.194 8 A HN 0.781 nan 8.150 nan 0.000 0.479 9 G N 1.855 110.785 108.800 0.217 0.000 2.404 9 G HA2 0.383 4.342 3.960 -0.002 0.000 0.316 9 G HA3 0.383 4.342 3.960 -0.002 0.000 0.316 9 G C -0.260 174.663 174.900 0.039 0.000 1.074 9 G CA -0.461 44.664 45.100 0.042 0.000 0.989 9 G HN 0.656 nan 8.290 nan 0.000 0.430 10 N N 2.611 121.348 118.700 0.061 0.000 2.415 10 N HA 0.061 4.800 4.740 -0.002 0.000 0.250 10 N C 0.718 176.313 175.510 0.142 0.000 1.127 10 N CA -0.988 52.075 53.050 0.021 0.000 0.945 10 N CB 0.353 38.836 38.487 -0.008 0.000 1.196 10 N HN 0.503 nan 8.380 nan 0.000 0.499 11 W N 3.881 125.098 121.300 -0.140 0.000 2.525 11 W HA 0.071 4.729 4.660 -0.002 0.000 0.259 11 W C 1.108 177.556 176.519 -0.118 0.000 1.253 11 W CA -0.225 57.041 57.345 -0.132 0.000 1.262 11 W CB -0.683 28.702 29.460 -0.125 0.000 1.122 11 W HN 0.521 nan 8.180 nan 0.000 0.607 12 K N -1.336 119.099 120.400 0.059 0.000 2.009 12 K HA -0.338 3.981 4.320 -0.002 0.000 0.262 12 K C 0.344 176.950 176.600 0.010 0.000 1.647 12 K CA 1.295 57.563 56.287 -0.031 0.000 0.655 12 K CB -1.496 30.978 32.500 -0.044 0.000 0.797 12 K HN 0.031 nan 8.250 nan 0.000 0.855 13 M N 2.663 122.265 119.600 0.003 0.000 3.396 13 M HA 0.108 4.587 4.480 -0.002 0.000 0.255 13 M C -1.205 175.115 176.300 0.033 0.000 1.398 13 M CA 0.109 55.419 55.300 0.016 0.000 1.554 13 M CB -0.346 32.261 32.600 0.012 0.000 1.070 13 M HN 0.286 nan 8.290 nan 0.000 0.587 14 N N 4.337 123.076 118.700 0.065 0.000 2.324 14 N HA 0.594 5.333 4.740 -0.002 0.000 0.285 14 N C -1.533 174.028 175.510 0.086 0.000 1.076 14 N CA -0.441 52.634 53.050 0.041 0.000 0.864 14 N CB 2.353 40.834 38.487 -0.011 0.000 1.632 14 N HN 0.584 nan 8.380 nan 0.000 0.478 15 L N 0.801 122.044 121.223 0.034 0.000 1.807 15 L HA -0.198 4.141 4.340 -0.002 0.000 0.541 15 L C -0.128 176.805 176.870 0.106 0.000 1.001 15 L CA -0.471 54.383 54.840 0.022 0.000 1.192 15 L CB -1.055 40.949 42.059 -0.093 0.000 1.929 15 L HN 0.760 nan 8.230 nan 0.000 1.031 16 N N 2.480 121.230 118.700 0.084 0.000 2.322 16 N HA 0.191 4.930 4.740 -0.002 0.000 0.270 16 N C 1.236 176.822 175.510 0.127 0.000 1.286 16 N CA 0.412 53.542 53.050 0.133 0.000 0.948 16 N CB 0.171 38.740 38.487 0.138 0.000 1.164 16 N HN 0.719 nan 8.380 nan 0.000 0.551 17 H N -2.109 116.970 119.070 0.014 0.000 2.462 17 H HA -0.057 4.497 4.556 -0.002 0.000 0.292 17 H C 0.822 176.089 175.328 -0.102 0.000 1.049 17 H CA 1.099 57.106 56.048 -0.068 0.000 1.334 17 H CB -0.589 29.073 29.762 -0.167 0.000 1.404 17 H HN 0.591 nan 8.280 nan 0.000 0.544 18 Y N 1.856 121.892 120.300 -0.439 0.000 2.184 18 Y HA -0.059 4.490 4.550 -0.002 0.000 0.290 18 Y C 2.702 178.522 175.900 -0.133 0.000 1.129 18 Y CA 1.333 59.264 58.100 -0.282 0.000 1.144 18 Y CB -0.099 38.177 38.460 -0.307 0.000 0.995 18 Y HN 0.257 nan 8.280 nan 0.000 0.513 19 E N -0.070 120.159 120.200 0.048 0.000 2.153 19 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 19 E C 2.372 178.947 176.600 -0.040 0.000 0.988 19 E CA 0.915 57.302 56.400 -0.023 0.000 0.811 19 E CB -0.283 29.384 29.700 -0.056 0.000 0.746 19 E HN 0.464 nan 8.360 nan 0.000 0.466 20 A N 1.502 124.358 122.820 0.059 0.000 1.877 20 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 20 A C 2.156 179.838 177.584 0.163 0.000 1.186 20 A CA 1.083 53.248 52.037 0.213 0.000 0.620 20 A CB -0.418 18.800 19.000 0.364 0.000 0.822 20 A HN 0.114 nan 8.150 nan 0.000 0.443 21 I N -0.015 120.606 120.570 0.085 0.000 2.179 21 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 21 I C 2.964 179.109 176.117 0.045 0.000 1.088 21 I CA 1.553 62.890 61.300 0.061 0.000 1.357 21 I CB -1.606 36.417 38.000 0.038 0.000 1.051 21 I HN 0.378 nan 8.210 nan 0.000 0.409 22 A N 0.663 123.493 122.820 0.016 0.000 1.902 22 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 22 A C 2.310 179.879 177.584 -0.026 0.000 1.181 22 A CA 1.537 53.565 52.037 -0.015 0.000 0.623 22 A CB -0.875 18.100 19.000 -0.040 0.000 0.818 22 A HN 0.382 nan 8.150 nan 0.000 0.443 23 L N -0.090 121.098 121.223 -0.059 0.000 2.027 23 L HA -0.075 4.263 4.340 -0.002 0.000 0.206 23 L C 2.374 179.272 176.870 0.047 0.000 1.074 23 L CA 1.913 56.699 54.840 -0.089 0.000 0.745 23 L CB -0.638 41.219 42.059 -0.336 0.000 0.898 23 L HN 0.141 nan 8.230 nan 0.000 0.433 24 V N -0.302 119.692 119.914 0.132 0.000 2.407 24 V HA -0.318 3.801 4.120 -0.002 0.000 0.248 24 V C 2.581 178.767 176.094 0.154 0.000 1.055 24 V CA 1.978 64.391 62.300 0.188 0.000 1.049 24 V CB -0.699 31.237 31.823 0.188 0.000 0.662 24 V HN 0.563 nan 8.190 nan 0.000 0.455 25 Q N -0.301 119.564 119.800 0.108 0.000 2.124 25 Q HA -0.259 4.080 4.340 -0.002 0.000 0.202 25 Q C 2.314 178.396 176.000 0.137 0.000 0.977 25 Q CA 1.685 57.553 55.803 0.108 0.000 0.850 25 Q CB -0.206 28.565 28.738 0.056 0.000 0.901 25 Q HN 0.457 nan 8.270 nan 0.000 0.429 26 K N 1.276 121.734 120.400 0.097 0.000 2.057 26 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 26 K C 1.664 178.393 176.600 0.215 0.000 1.049 26 K CA 1.186 57.546 56.287 0.121 0.000 0.931 26 K CB -0.256 32.266 32.500 0.037 0.000 0.714 26 K HN 0.145 nan 8.250 nan 0.000 0.440 27 I N 0.432 121.127 120.570 0.207 0.000 2.163 27 I HA -0.297 3.872 4.170 -0.002 0.000 0.243 27 I C 2.260 178.541 176.117 0.273 0.000 1.085 27 I CA 1.425 62.883 61.300 0.265 0.000 1.347 27 I CB -0.408 37.799 38.000 0.346 0.000 1.044 27 I HN 0.248 nan 8.210 nan 0.000 0.408 28 A N 0.235 123.218 122.820 0.271 0.000 1.930 28 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 28 A C 2.221 179.962 177.584 0.262 0.000 1.175 28 A CA 1.258 53.455 52.037 0.268 0.000 0.627 28 A CB -0.903 18.227 19.000 0.216 0.000 0.815 28 A HN 0.469 nan 8.150 nan 0.000 0.443 29 F N 1.001 121.019 119.950 0.112 0.000 2.234 29 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 29 F C 2.287 178.140 175.800 0.088 0.000 1.087 29 F CA 1.805 59.858 58.000 0.088 0.000 1.340 29 F CB 0.010 39.047 39.000 0.063 0.000 1.031 29 F HN 0.182 nan 8.300 nan 0.000 0.500 30 S N -0.155 115.660 115.700 0.192 0.000 2.478 30 S HA 0.106 4.575 4.470 -0.002 0.000 0.222 30 S C 0.259 174.875 174.600 0.027 0.000 1.008 30 S CA -0.101 58.156 58.200 0.095 0.000 0.928 30 S CB -0.055 63.251 63.200 0.176 0.000 0.781 30 S HN 0.132 nan 8.310 nan 0.000 0.518 31 L N 3.700 124.961 121.223 0.062 0.000 2.264 31 L HA 0.477 4.816 4.340 -0.002 0.000 0.287 31 L C -2.811 174.116 176.870 0.096 0.000 1.039 31 L CA -2.472 52.383 54.840 0.025 0.000 0.829 31 L CB 0.272 42.299 42.059 -0.053 0.000 1.211 31 L HN -0.171 nan 8.230 nan 0.000 0.427 32 P HA -0.032 nan 4.420 nan 0.000 0.263 32 P C 0.164 177.549 177.300 0.142 0.000 1.175 32 P CA 0.357 63.534 63.100 0.129 0.000 0.761 32 P CB 0.602 32.376 31.700 0.124 0.000 0.794 33 D N 3.388 123.878 120.400 0.150 0.000 2.182 33 D HA -0.216 4.423 4.640 -0.002 0.000 0.201 33 D C 2.024 178.423 176.300 0.165 0.000 0.986 33 D CA 2.116 56.276 54.000 0.266 0.000 0.847 33 D CB -0.109 40.794 40.800 0.171 0.000 0.942 33 D HN 0.284 nan 8.370 nan 0.000 0.467 34 K N -0.232 120.148 120.400 -0.034 0.000 2.160 34 K HA -0.219 4.100 4.320 -0.002 0.000 0.206 34 K C 2.001 178.499 176.600 -0.170 0.000 1.047 34 K CA 1.758 57.957 56.287 -0.146 0.000 0.930 34 K CB -1.565 30.750 32.500 -0.308 0.000 0.720 34 K HN 0.435 nan 8.250 nan 0.000 0.450 35 Y N -0.369 119.880 120.300 -0.086 0.000 2.293 35 Y HA -0.065 4.484 4.550 -0.002 0.000 0.291 35 Y C 2.149 177.943 175.900 -0.176 0.000 1.137 35 Y CA 1.076 59.069 58.100 -0.179 0.000 1.202 35 Y CB -0.505 37.784 38.460 -0.286 0.000 0.990 35 Y HN 0.408 nan 8.280 nan 0.000 0.537 36 Y N -0.136 120.243 120.300 0.133 0.000 2.421 36 Y HA -0.180 4.369 4.550 -0.002 0.000 0.292 36 Y C 1.804 177.744 175.900 0.067 0.000 1.136 36 Y CA 0.953 59.109 58.100 0.094 0.000 1.255 36 Y CB -0.379 38.130 38.460 0.082 0.000 0.991 36 Y HN 0.158 nan 8.280 nan 0.000 0.552 37 D N -0.320 120.180 120.400 0.166 0.000 2.312 37 D HA -0.048 4.591 4.640 -0.002 0.000 0.211 37 D C 1.695 178.042 176.300 0.079 0.000 0.964 37 D CA 0.813 54.874 54.000 0.102 0.000 0.877 37 D CB -0.015 40.821 40.800 0.059 0.000 0.924 37 D HN 0.429 nan 8.370 nan 0.000 0.515 38 R N -0.329 120.219 120.500 0.080 0.000 2.344 38 R HA 0.232 4.571 4.340 -0.002 0.000 0.209 38 R C 0.079 176.418 176.300 0.065 0.000 0.886 38 R CA 0.026 56.167 56.100 0.068 0.000 1.040 38 R CB 1.951 32.295 30.300 0.073 0.000 1.114 38 R HN -0.087 nan 8.270 nan 0.000 0.547 39 V N 1.196 121.151 119.914 0.069 0.000 2.851 39 V HA 0.263 4.382 4.120 -0.002 0.000 0.307 39 V C -1.878 174.271 176.094 0.092 0.000 1.129 39 V CA -0.946 61.380 62.300 0.044 0.000 0.932 39 V CB 2.425 34.235 31.823 -0.022 0.000 1.024 39 V HN -0.009 nan 8.190 nan 0.000 0.426 40 D N 4.061 124.523 120.400 0.103 0.000 2.210 40 D HA 0.555 5.194 4.640 -0.002 0.000 0.249 40 D C -0.600 175.783 176.300 0.138 0.000 1.078 40 D CA 0.175 54.271 54.000 0.160 0.000 0.875 40 D CB 2.042 42.938 40.800 0.160 0.000 1.175 40 D HN 0.382 nan 8.370 nan 0.000 0.440 41 V N 1.061 121.108 119.914 0.221 0.000 2.588 41 V HA 0.770 4.889 4.120 -0.002 0.000 0.304 41 V C -0.134 176.137 176.094 0.295 0.000 1.042 41 V CA -0.790 61.642 62.300 0.219 0.000 0.877 41 V CB 1.615 33.581 31.823 0.238 0.000 0.996 41 V HN 0.697 nan 8.190 nan 0.000 0.425 42 A N 3.804 126.799 122.820 0.293 0.000 2.475 42 A HA 0.958 5.276 4.320 -0.002 0.000 0.301 42 A C -0.735 177.009 177.584 0.267 0.000 1.059 42 A CA -0.635 51.554 52.037 0.254 0.000 0.710 42 A CB 2.178 21.237 19.000 0.097 0.000 1.288 42 A HN 1.520 nan 8.150 nan 0.000 0.408 43 V N -0.549 119.468 119.914 0.172 0.000 2.581 43 V HA 0.809 4.927 4.120 -0.002 0.000 0.303 43 V C -0.504 175.420 176.094 -0.283 0.000 1.041 43 V CA -0.598 61.665 62.300 -0.061 0.000 0.907 43 V CB 1.303 33.132 31.823 0.010 0.000 0.994 43 V HN 0.652 nan 8.190 nan 0.000 0.442 44 I N 4.277 124.487 120.570 -0.600 0.000 2.668 44 I HA 0.424 4.593 4.170 -0.002 0.000 0.276 44 I C -2.626 173.017 176.117 -0.790 0.000 1.139 44 I CA -1.632 59.375 61.300 -0.489 0.000 1.133 44 I CB 1.451 39.307 38.000 -0.239 0.000 1.327 44 I HN 0.469 nan 8.210 nan 0.000 0.520 45 P HA 0.356 nan 4.420 nan 0.000 0.278 45 P C -2.497 174.593 177.300 -0.351 0.000 1.266 45 P CA -1.684 60.902 63.100 -0.857 0.000 0.807 45 P CB 0.041 31.225 31.700 -0.859 0.000 1.094 46 P HA -0.003 nan 4.420 nan 0.000 0.268 46 P C 0.604 177.855 177.300 -0.082 0.000 1.208 46 P CA 0.258 63.270 63.100 -0.148 0.000 0.777 46 P CB 0.025 31.727 31.700 0.002 0.000 0.875 47 F N 0.418 120.361 119.950 -0.012 0.000 2.115 47 F HA -0.226 4.299 4.527 -0.002 0.000 0.300 47 F C 2.370 178.162 175.800 -0.014 0.000 1.092 47 F CA 2.309 60.305 58.000 -0.007 0.000 1.245 47 F CB -2.170 36.837 39.000 0.011 0.000 0.995 47 F HN 0.299 nan 8.300 nan 0.000 0.481 48 T N -3.591 111.073 114.554 0.184 0.000 3.072 48 T HA -0.091 4.258 4.350 -0.002 0.000 0.266 48 T C 1.167 175.891 174.700 0.041 0.000 1.127 48 T CA 1.247 63.397 62.100 0.084 0.000 1.107 48 T CB -0.253 68.656 68.868 0.069 0.000 0.910 48 T HN 0.116 nan 8.240 nan 0.000 0.513 49 D N 0.375 120.808 120.400 0.056 0.000 2.349 49 D HA 0.291 4.930 4.640 -0.002 0.000 0.214 49 D C 1.831 178.112 176.300 -0.033 0.000 1.063 49 D CA -0.004 54.022 54.000 0.044 0.000 0.847 49 D CB 0.083 40.935 40.800 0.087 0.000 0.933 49 D HN 0.365 nan 8.370 nan 0.000 0.513 50 L N 0.236 121.443 121.223 -0.026 0.000 2.056 50 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 50 L C 2.501 179.312 176.870 -0.099 0.000 1.078 50 L CA 0.781 55.583 54.840 -0.063 0.000 0.749 50 L CB -0.173 41.920 42.059 0.057 0.000 0.901 50 L HN -0.060 nan 8.230 nan 0.000 0.433 51 R N 0.420 120.887 120.500 -0.054 0.000 2.083 51 R HA -0.139 4.200 4.340 -0.002 0.000 0.237 51 R C 2.341 178.591 176.300 -0.082 0.000 1.137 51 R CA 2.093 58.156 56.100 -0.060 0.000 0.951 51 R CB -0.755 29.511 30.300 -0.057 0.000 0.851 51 R HN 0.173 nan 8.270 nan 0.000 0.434 52 S N -0.558 115.099 115.700 -0.071 0.000 2.370 52 S HA -0.113 4.356 4.470 -0.002 0.000 0.226 52 S C 1.924 176.468 174.600 -0.092 0.000 1.033 52 S CA 1.430 59.598 58.200 -0.053 0.000 1.011 52 S CB -0.304 62.895 63.200 -0.002 0.000 0.852 52 S HN 0.175 nan 8.310 nan 0.000 0.457 53 V N 1.794 121.607 119.914 -0.169 0.000 2.358 53 V HA -0.200 3.919 4.120 -0.002 0.000 0.246 53 V C 2.569 178.410 176.094 -0.422 0.000 1.047 53 V CA 1.869 63.997 62.300 -0.286 0.000 1.035 53 V CB -0.720 30.865 31.823 -0.397 0.000 0.658 53 V HN 0.507 nan 8.190 nan 0.000 0.452 54 Q N -0.094 119.431 119.800 -0.459 0.000 2.061 54 Q HA -0.249 4.090 4.340 -0.002 0.000 0.204 54 Q C 2.215 178.167 176.000 -0.081 0.000 0.984 54 Q CA 2.552 58.200 55.803 -0.259 0.000 0.846 54 Q CB -0.235 28.475 28.738 -0.046 0.000 0.902 54 Q HN 0.630 nan 8.270 nan 0.000 0.421 55 T N 1.200 115.713 114.554 -0.067 0.000 2.821 55 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 55 T C 1.678 176.371 174.700 -0.012 0.000 1.046 55 T CA 0.922 63.008 62.100 -0.022 0.000 1.139 55 T CB -0.161 68.695 68.868 -0.020 0.000 0.871 55 T HN 0.174 nan 8.240 nan 0.000 0.454 56 L N 1.154 122.361 121.223 -0.026 0.000 2.027 56 L HA -0.005 4.334 4.340 -0.002 0.000 0.206 56 L C 2.488 179.368 176.870 0.017 0.000 1.074 56 L CA 1.436 56.276 54.840 0.000 0.000 0.745 56 L CB -0.722 41.339 42.059 0.003 0.000 0.898 56 L HN 0.060 nan 8.230 nan 0.000 0.433 57 V N -0.203 119.716 119.914 0.008 0.000 2.287 57 V HA -0.307 3.812 4.120 -0.002 0.000 0.248 57 V C 2.219 178.354 176.094 0.069 0.000 1.053 57 V CA 2.042 64.381 62.300 0.064 0.000 1.027 57 V CB -0.707 31.203 31.823 0.145 0.000 0.646 57 V HN 0.454 nan 8.190 nan 0.000 0.447 58 D N 0.422 120.860 120.400 0.064 0.000 2.103 58 D HA -0.063 4.576 4.640 -0.002 0.000 0.199 58 D C 2.199 178.521 176.300 0.036 0.000 0.978 58 D CA 1.591 55.625 54.000 0.056 0.000 0.829 58 D CB -0.621 40.213 40.800 0.057 0.000 0.981 58 D HN 0.456 nan 8.370 nan 0.000 0.464 59 G N 0.295 109.112 108.800 0.029 0.000 2.421 59 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.217 59 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.217 59 G C 1.137 176.053 174.900 0.028 0.000 1.143 59 G CA 0.432 45.547 45.100 0.025 0.000 0.784 59 G HN 0.110 nan 8.290 nan 0.000 0.541 60 D N 0.277 120.697 120.400 0.033 0.000 2.339 60 D HA 0.096 4.735 4.640 -0.002 0.000 0.217 60 D C 0.652 176.970 176.300 0.029 0.000 1.050 60 D CA 0.027 54.049 54.000 0.037 0.000 0.856 60 D CB 0.072 40.902 40.800 0.049 0.000 0.922 60 D HN 0.224 nan 8.370 nan 0.000 0.518 61 K N 0.354 120.768 120.400 0.024 0.000 3.148 61 K HA -0.183 4.136 4.320 -0.002 0.000 0.267 61 K C -0.222 176.372 176.600 -0.009 0.000 0.996 61 K CA 0.153 56.447 56.287 0.011 0.000 0.737 61 K CB -1.512 30.992 32.500 0.007 0.000 1.308 61 K HN 0.284 nan 8.250 nan 0.000 0.470 62 L N 0.229 121.453 121.223 0.002 0.000 2.452 62 L HA 0.133 4.472 4.340 -0.002 0.000 0.267 62 L C 1.819 178.625 176.870 -0.106 0.000 1.188 62 L CA -0.144 54.674 54.840 -0.037 0.000 0.821 62 L CB 0.472 42.550 42.059 0.031 0.000 1.102 62 L HN 0.199 nan 8.230 nan 0.000 0.470 63 R N 1.117 121.425 120.500 -0.320 0.000 2.280 63 R HA 0.093 4.432 4.340 -0.002 0.000 0.195 63 R C -0.074 176.066 176.300 -0.267 0.000 0.935 63 R CA -0.149 55.690 56.100 -0.435 0.000 1.033 63 R CB -0.068 29.680 30.300 -0.921 0.000 0.964 63 R HN 0.444 nan 8.270 nan 0.000 0.489 64 L N -0.193 120.964 121.223 -0.111 0.000 2.452 64 L HA 0.264 4.602 4.340 -0.002 0.000 0.267 64 L C 0.360 177.345 176.870 0.192 0.000 1.188 64 L CA -0.116 54.834 54.840 0.182 0.000 0.821 64 L CB 0.469 42.721 42.059 0.322 0.000 1.102 64 L HN -0.095 nan 8.230 nan 0.000 0.470 65 T N -0.594 114.101 114.554 0.234 0.000 2.870 65 T HA 0.832 5.181 4.350 -0.002 0.000 0.277 65 T C -0.629 174.240 174.700 0.283 0.000 1.000 65 T CA -0.326 61.885 62.100 0.185 0.000 0.982 65 T CB 1.328 70.270 68.868 0.124 0.000 1.249 65 T HN 0.907 nan 8.240 nan 0.000 0.589 66 Y N -2.854 117.530 120.300 0.141 0.000 2.689 66 Y HA 0.825 5.375 4.550 -0.001 0.000 0.333 66 Y C -0.412 175.552 175.900 0.106 0.000 1.208 66 Y CA -1.231 56.914 58.100 0.075 0.000 1.055 66 Y CB 1.053 39.499 38.460 -0.024 0.000 1.304 66 Y HN 1.112 nan 8.280 nan 0.000 0.455 67 G N -0.239 108.666 108.800 0.174 0.000 2.600 67 G HA2 0.737 4.695 3.960 -0.002 0.000 0.293 67 G HA3 0.737 4.695 3.960 -0.002 0.000 0.293 67 G C -1.988 172.941 174.900 0.050 0.000 1.408 67 G CA -0.533 44.639 45.100 0.120 0.000 0.782 67 G HN 1.174 nan 8.290 nan 0.000 0.482 68 A N -1.093 121.755 122.820 0.046 0.000 2.313 68 A HA 0.737 5.056 4.320 -0.002 0.000 0.323 68 A C 0.483 178.012 177.584 -0.092 0.000 1.133 68 A CA -0.454 51.570 52.037 -0.023 0.000 0.847 68 A CB 1.451 20.543 19.000 0.153 0.000 1.308 68 A HN 0.571 nan 8.150 nan 0.000 0.475 69 Q N -0.668 118.976 119.800 -0.260 0.000 2.356 69 Q HA 0.187 4.525 4.340 -0.002 0.000 0.205 69 Q C -0.837 175.082 176.000 -0.135 0.000 0.901 69 Q CA 0.442 56.106 55.803 -0.232 0.000 0.938 69 Q CB 0.503 29.040 28.738 -0.336 0.000 1.081 69 Q HN 0.761 nan 8.270 nan 0.000 0.517 70 D N -0.709 119.662 120.400 -0.049 0.000 2.764 70 D HA 0.424 5.063 4.640 -0.002 0.000 0.293 70 D C -1.958 174.497 176.300 0.257 0.000 1.287 70 D CA -0.588 53.475 54.000 0.105 0.000 0.768 70 D CB 1.143 42.011 40.800 0.114 0.000 1.288 70 D HN 0.007 nan 8.370 nan 0.000 0.426 71 L N -1.412 119.901 121.223 0.150 0.000 2.671 71 L HA 0.738 5.077 4.340 -0.002 0.000 0.259 71 L C -0.937 175.919 176.870 -0.023 0.000 1.021 71 L CA -0.859 54.024 54.840 0.071 0.000 0.871 71 L CB 1.615 43.682 42.059 0.013 0.000 1.472 71 L HN 0.335 nan 8.230 nan 0.000 0.410 72 S N 0.732 116.368 115.700 -0.107 0.000 2.579 72 S HA 0.397 4.866 4.470 -0.002 0.000 0.275 72 S C -1.503 172.973 174.600 -0.207 0.000 1.345 72 S CA -0.819 57.280 58.200 -0.169 0.000 1.031 72 S CB 0.671 63.746 63.200 -0.208 0.000 0.892 72 S HN 0.722 nan 8.310 nan 0.000 0.529 73 P HA 0.015 nan 4.420 nan 0.000 0.233 73 P C -0.149 176.881 177.300 -0.451 0.000 1.167 73 P CA 0.878 63.751 63.100 -0.378 0.000 0.770 73 P CB -0.047 31.361 31.700 -0.487 0.000 0.837 74 H N -0.139 118.787 119.070 -0.239 0.000 2.496 74 H HA 0.176 4.731 4.556 -0.002 0.000 0.342 74 H C 0.764 175.997 175.328 -0.159 0.000 1.170 74 H CA -0.371 55.546 56.048 -0.219 0.000 1.274 74 H CB 1.212 30.721 29.762 -0.421 0.000 1.538 74 H HN -0.122 nan 8.280 nan 0.000 0.542 75 D N 0.200 120.644 120.400 0.073 0.000 2.183 75 D HA -0.026 4.613 4.640 -0.002 0.000 0.205 75 D C 0.560 176.808 176.300 -0.086 0.000 0.962 75 D CA 0.916 54.924 54.000 0.013 0.000 0.849 75 D CB 0.498 41.374 40.800 0.126 0.000 0.978 75 D HN 0.513 nan 8.370 nan 0.000 0.488 76 S N -1.938 113.775 115.700 0.022 0.000 2.611 76 S HA 0.648 5.117 4.470 -0.002 0.000 0.268 76 S C -0.008 174.699 174.600 0.180 0.000 1.156 76 S CA -0.155 58.081 58.200 0.059 0.000 0.817 76 S CB 2.283 65.525 63.200 0.069 0.000 1.122 76 S HN 0.411 nan 8.310 nan 0.000 0.466 77 G N 0.288 109.196 108.800 0.180 0.000 2.270 77 G HA2 0.504 4.462 3.960 -0.002 0.000 0.268 77 G HA3 0.504 4.462 3.960 -0.002 0.000 0.268 77 G C -0.249 174.633 174.900 -0.031 0.000 1.312 77 G CA -0.156 44.998 45.100 0.091 0.000 1.050 77 G HN 1.965 nan 8.290 nan 0.000 0.474 78 A N -0.024 122.565 122.820 -0.385 0.000 3.037 78 A HA 0.648 4.967 4.320 -0.002 0.000 0.272 78 A C -0.648 176.473 177.584 -0.770 0.000 1.723 78 A CA 0.092 51.861 52.037 -0.445 0.000 1.413 78 A CB -0.990 17.783 19.000 -0.378 0.000 1.112 78 A HN 1.045 nan 8.150 nan 0.000 0.606 79 Y N 0.226 120.521 120.300 -0.010 0.000 2.584 79 Y HA 0.206 4.755 4.550 -0.002 0.000 0.358 79 Y C 0.660 176.567 175.900 0.011 0.000 1.028 79 Y CA -0.784 57.321 58.100 0.007 0.000 1.148 79 Y CB 0.330 38.806 38.460 0.028 0.000 1.126 79 Y HN 0.324 nan 8.280 nan 0.000 0.658 80 T N 1.263 115.857 114.554 0.067 0.000 2.871 80 T HA 0.305 4.654 4.350 -0.002 0.000 0.296 80 T C 1.270 176.009 174.700 0.066 0.000 0.998 80 T CA 1.800 63.931 62.100 0.050 0.000 1.162 80 T CB 0.369 69.248 68.868 0.018 0.000 0.947 80 T HN 1.028 nan 8.240 nan 0.000 0.536 81 G N 3.445 112.276 108.800 0.051 0.000 2.234 81 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.235 81 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.235 81 G C -0.131 174.781 174.900 0.021 0.000 0.997 81 G CA -0.229 44.894 45.100 0.038 0.000 0.623 81 G HN 0.660 nan 8.290 nan 0.000 0.514 82 D N 0.028 120.451 120.400 0.037 0.000 2.294 82 D HA 0.618 5.257 4.640 -0.002 0.000 0.250 82 D C 0.116 176.365 176.300 -0.085 0.000 1.058 82 D CA -0.179 53.813 54.000 -0.013 0.000 0.950 82 D CB 2.072 42.892 40.800 0.035 0.000 1.158 82 D HN 0.178 nan 8.370 nan 0.000 0.453 83 V N 0.966 120.742 119.914 -0.230 0.000 2.540 83 V HA 0.287 4.406 4.120 -0.002 0.000 0.302 83 V C 0.201 176.051 176.094 -0.407 0.000 1.035 83 V CA -0.713 61.372 62.300 -0.357 0.000 0.873 83 V CB 1.841 33.124 31.823 -0.900 0.000 0.992 83 V HN 0.503 nan 8.190 nan 0.000 0.428 84 S N 3.295 118.539 115.700 -0.760 0.000 2.562 84 S HA 0.414 4.882 4.470 -0.002 0.000 0.275 84 S C 1.467 175.679 174.600 -0.647 0.000 1.281 84 S CA 0.182 57.858 58.200 -0.874 0.000 1.045 84 S CB 1.426 63.745 63.200 -1.468 0.000 0.962 84 S HN 1.036 nan 8.310 nan 0.000 0.503 85 G N 3.246 111.737 108.800 -0.514 0.000 2.462 85 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.220 85 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.220 85 G C 1.509 176.019 174.900 -0.650 0.000 1.121 85 G CA 0.860 45.691 45.100 -0.448 0.000 0.758 85 G HN 0.953 nan 8.290 nan 0.000 0.559 86 A N 0.758 122.976 122.820 -1.004 0.000 1.908 86 A HA 0.075 4.394 4.320 -0.002 0.000 0.218 86 A C 2.102 179.651 177.584 -0.057 0.000 1.181 86 A CA 1.509 53.252 52.037 -0.490 0.000 0.627 86 A CB -0.479 18.326 19.000 -0.325 0.000 0.818 86 A HN 0.267 nan 8.150 nan 0.000 0.445 87 F N 0.102 119.948 119.950 -0.173 0.000 2.146 87 F HA -0.038 4.488 4.527 -0.001 0.000 0.298 87 F C 2.132 177.896 175.800 -0.061 0.000 1.096 87 F CA 0.375 58.313 58.000 -0.103 0.000 1.275 87 F CB -1.297 37.630 39.000 -0.121 0.000 1.008 87 F HN 0.096 nan 8.300 nan 0.000 0.480 88 L N -0.281 121.006 121.223 0.105 0.000 2.083 88 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 88 L C 2.700 179.610 176.870 0.067 0.000 1.083 88 L CA 1.177 56.073 54.840 0.093 0.000 0.752 88 L CB -1.127 40.970 42.059 0.065 0.000 0.899 88 L HN 0.121 nan 8.230 nan 0.000 0.433 89 A N -0.162 122.677 122.820 0.031 0.000 1.898 89 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 89 A C 2.289 179.903 177.584 0.051 0.000 1.181 89 A CA 1.290 53.347 52.037 0.035 0.000 0.620 89 A CB -0.256 18.776 19.000 0.053 0.000 0.819 89 A HN 0.175 nan 8.150 nan 0.000 0.442 90 K N -0.198 120.244 120.400 0.070 0.000 2.283 90 K HA 0.034 4.353 4.320 -0.002 0.000 0.202 90 K C 1.452 178.095 176.600 0.072 0.000 1.048 90 K CA 0.729 57.057 56.287 0.068 0.000 0.948 90 K CB -0.432 32.111 32.500 0.072 0.000 0.742 90 K HN 0.538 nan 8.250 nan 0.000 0.458 91 L N -0.062 121.219 121.223 0.098 0.000 2.599 91 L HA 0.043 4.382 4.340 -0.002 0.000 0.230 91 L C 1.046 178.044 176.870 0.213 0.000 1.141 91 L CA 0.450 55.372 54.840 0.136 0.000 0.877 91 L CB -0.285 41.865 42.059 0.152 0.000 1.009 91 L HN 0.333 nan 8.230 nan 0.000 0.447 92 G N -0.903 107.968 108.800 0.119 0.000 2.143 92 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.248 92 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.248 92 G C 0.354 175.134 174.900 -0.200 0.000 0.991 92 G CA -0.025 45.101 45.100 0.044 0.000 0.689 92 G HN 0.324 nan 8.290 nan 0.000 0.522 93 C N 0.835 120.068 119.300 -0.112 0.000 2.642 93 C HA 0.440 4.899 4.460 -0.002 0.000 0.420 93 C C 2.146 176.955 174.990 -0.301 0.000 1.349 93 C CA 0.602 59.453 59.018 -0.279 0.000 1.821 93 C CB 0.914 28.642 27.740 -0.020 0.000 2.637 93 C HN 0.550 nan 8.230 nan 0.000 0.605 94 S N 0.478 115.938 115.700 -0.401 0.000 2.456 94 S HA 0.112 4.580 4.470 -0.002 0.000 0.224 94 S C -0.094 174.179 174.600 -0.546 0.000 1.035 94 S CA 0.856 58.776 58.200 -0.466 0.000 0.940 94 S CB 0.008 62.867 63.200 -0.569 0.000 0.799 94 S HN 0.772 nan 8.310 nan 0.000 0.508 95 Y N -0.594 119.656 120.300 -0.084 0.000 2.602 95 Y HA 0.721 5.270 4.550 -0.002 0.000 0.342 95 Y C -0.390 175.499 175.900 -0.018 0.000 1.029 95 Y CA -1.101 56.979 58.100 -0.035 0.000 1.080 95 Y CB 1.540 39.987 38.460 -0.023 0.000 1.284 95 Y HN -0.167 nan 8.280 nan 0.000 0.485 96 V N 2.185 122.206 119.914 0.178 0.000 2.711 96 V HA 0.490 4.609 4.120 -0.002 0.000 0.304 96 V C -1.492 174.659 176.094 0.095 0.000 1.097 96 V CA -0.784 61.582 62.300 0.110 0.000 0.906 96 V CB 1.759 33.633 31.823 0.086 0.000 1.015 96 V HN 0.572 nan 8.190 nan 0.000 0.427 97 V N 7.178 127.128 119.914 0.059 0.000 2.555 97 V HA 0.439 4.558 4.120 -0.002 0.000 0.286 97 V C 0.139 176.270 176.094 0.062 0.000 1.044 97 V CA 0.279 62.613 62.300 0.057 0.000 1.026 97 V CB 1.323 33.169 31.823 0.038 0.000 0.981 97 V HN 0.943 nan 8.190 nan 0.000 0.480 98 V N 1.798 121.753 119.914 0.069 0.000 2.656 98 V HA 0.959 5.078 4.120 -0.002 0.000 0.307 98 V C 0.632 176.766 176.094 0.068 0.000 1.051 98 V CA -0.033 62.305 62.300 0.063 0.000 0.893 98 V CB 1.039 32.890 31.823 0.047 0.000 0.999 98 V HN 1.436 nan 8.190 nan 0.000 0.426 99 G N 1.954 110.799 108.800 0.074 0.000 2.147 99 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.244 99 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.244 99 G C 0.333 175.274 174.900 0.068 0.000 1.005 99 G CA 0.577 45.718 45.100 0.067 0.000 0.713 99 G HN 1.598 nan 8.290 nan 0.000 0.515 100 H N 1.209 120.286 119.070 0.011 0.000 3.038 100 H HA 0.182 4.737 4.556 -0.002 0.000 0.338 100 H C 2.130 177.449 175.328 -0.014 0.000 1.041 100 H CA 1.259 57.302 56.048 -0.009 0.000 1.394 100 H CB 0.866 30.622 29.762 -0.011 0.000 1.357 100 H HN 0.433 nan 8.280 nan 0.000 0.600 101 S N 3.122 118.602 115.700 -0.366 0.000 2.387 101 S HA -0.212 4.256 4.470 -0.002 0.000 0.230 101 S C 1.565 176.133 174.600 -0.053 0.000 1.035 101 S CA 1.619 59.713 58.200 -0.175 0.000 1.014 101 S CB -0.170 62.846 63.200 -0.307 0.000 0.836 101 S HN 0.774 nan 8.310 nan 0.000 0.466 102 E N 1.158 121.466 120.200 0.180 0.000 2.110 102 E HA -0.062 4.287 4.350 -0.002 0.000 0.193 102 E C 2.534 179.147 176.600 0.020 0.000 0.988 102 E CA 1.051 57.445 56.400 -0.011 0.000 0.804 102 E CB -0.119 29.704 29.700 0.205 0.000 0.745 102 E HN 0.549 nan 8.360 nan 0.000 0.458 103 R N 0.447 121.060 120.500 0.188 0.000 2.090 103 R HA 0.029 4.368 4.340 -0.002 0.000 0.228 103 R C 2.321 178.706 176.300 0.143 0.000 1.110 103 R CA 0.694 56.941 56.100 0.244 0.000 0.973 103 R CB -0.141 30.291 30.300 0.220 0.000 0.869 103 R HN 0.089 nan 8.270 nan 0.000 0.440 104 R N -0.137 120.407 120.500 0.074 0.000 2.096 104 R HA -0.069 4.270 4.340 -0.002 0.000 0.235 104 R C 2.063 178.363 176.300 0.000 0.000 1.127 104 R CA 1.814 57.941 56.100 0.046 0.000 0.968 104 R CB -0.237 30.093 30.300 0.049 0.000 0.861 104 R HN 0.186 nan 8.270 nan 0.000 0.440 105 T N -0.330 114.167 114.554 -0.094 0.000 2.814 105 T HA -0.040 4.309 4.350 -0.002 0.000 0.254 105 T C 1.269 175.880 174.700 -0.148 0.000 1.037 105 T CA 1.005 63.001 62.100 -0.174 0.000 1.143 105 T CB -0.183 68.501 68.868 -0.307 0.000 0.866 105 T HN 0.169 nan 8.240 nan 0.000 0.431 106 Y N 0.584 120.832 120.300 -0.087 0.000 2.475 106 Y HA 0.153 4.702 4.550 -0.002 0.000 0.289 106 Y C 1.974 177.595 175.900 -0.464 0.000 1.121 106 Y CA 0.051 57.970 58.100 -0.302 0.000 1.257 106 Y CB -0.147 38.036 38.460 -0.461 0.000 1.026 106 Y HN 0.380 nan 8.280 nan 0.000 0.555 107 H N -1.099 118.077 119.070 0.176 0.000 2.785 107 H HA 0.210 4.765 4.556 -0.002 0.000 0.268 107 H C 0.095 175.473 175.328 0.083 0.000 1.153 107 H CA -0.121 56.003 56.048 0.126 0.000 1.111 107 H CB 0.197 30.033 29.762 0.123 0.000 1.633 107 H HN 0.146 nan 8.280 nan 0.000 0.576 108 N N 1.746 120.518 118.700 0.120 0.000 2.714 108 N HA -0.178 4.561 4.740 -0.002 0.000 0.250 108 N C -0.466 175.091 175.510 0.079 0.000 1.117 108 N CA 0.692 53.792 53.050 0.082 0.000 0.719 108 N CB -0.968 37.567 38.487 0.080 0.000 1.081 108 N HN 0.625 nan 8.380 nan 0.000 0.557 109 E N 1.089 121.342 120.200 0.089 0.000 2.259 109 E HA 0.124 4.473 4.350 -0.002 0.000 0.281 109 E C 0.308 176.936 176.600 0.046 0.000 1.037 109 E CA -0.376 56.066 56.400 0.069 0.000 0.854 109 E CB 0.659 30.407 29.700 0.079 0.000 1.051 109 E HN 0.277 nan 8.360 nan 0.000 0.409 110 D N 1.943 122.363 120.400 0.033 0.000 2.440 110 D HA 0.071 4.710 4.640 -0.002 0.000 0.258 110 D C 0.259 176.569 176.300 0.017 0.000 1.092 110 D CA -0.600 53.414 54.000 0.022 0.000 1.016 110 D CB 0.655 41.465 40.800 0.016 0.000 1.141 110 D HN 0.090 nan 8.370 nan 0.000 0.552 111 D N -0.140 120.266 120.400 0.010 0.000 2.123 111 D HA -0.130 4.509 4.640 -0.002 0.000 0.196 111 D C 1.916 178.216 176.300 0.001 0.000 0.992 111 D CA 2.105 56.108 54.000 0.006 0.000 0.833 111 D CB -0.563 40.233 40.800 -0.006 0.000 0.954 111 D HN 0.556 nan 8.370 nan 0.000 0.455 112 A N 0.646 123.464 122.820 -0.002 0.000 1.933 112 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 112 A C 2.149 179.726 177.584 -0.012 0.000 1.175 112 A CA 0.951 52.984 52.037 -0.007 0.000 0.628 112 A CB -0.639 18.358 19.000 -0.005 0.000 0.814 112 A HN 0.236 nan 8.150 nan 0.000 0.444 113 L N -0.054 121.164 121.223 -0.008 0.000 2.027 113 L HA -0.093 4.246 4.340 -0.002 0.000 0.206 113 L C 2.391 179.250 176.870 -0.018 0.000 1.074 113 L CA 1.864 56.692 54.840 -0.019 0.000 0.745 113 L CB -0.561 41.494 42.059 -0.006 0.000 0.898 113 L HN 0.152 nan 8.230 nan 0.000 0.433 114 V N 0.250 120.164 119.914 0.000 0.000 2.287 114 V HA -0.329 3.789 4.120 -0.002 0.000 0.248 114 V C 2.819 178.913 176.094 -0.000 0.000 1.053 114 V CA 1.754 64.059 62.300 0.008 0.000 1.027 114 V CB -1.512 30.324 31.823 0.021 0.000 0.646 114 V HN 0.614 nan 8.190 nan 0.000 0.447 115 A N -0.136 122.681 122.820 -0.004 0.000 1.933 115 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 115 A C 2.407 179.980 177.584 -0.019 0.000 1.175 115 A CA 2.116 54.149 52.037 -0.008 0.000 0.628 115 A CB -0.712 18.283 19.000 -0.008 0.000 0.814 115 A HN 0.588 nan 8.150 nan 0.000 0.444 116 A N -0.200 122.600 122.820 -0.033 0.000 1.898 116 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 116 A C 2.102 179.650 177.584 -0.061 0.000 1.181 116 A CA 1.701 53.705 52.037 -0.055 0.000 0.620 116 A CB -0.396 18.554 19.000 -0.083 0.000 0.819 116 A HN 0.534 nan 8.150 nan 0.000 0.442 117 K N -0.212 120.157 120.400 -0.052 0.000 2.057 117 K HA -0.075 4.244 4.320 -0.002 0.000 0.207 117 K C 2.304 178.897 176.600 -0.011 0.000 1.049 117 K CA 1.119 57.383 56.287 -0.039 0.000 0.931 117 K CB -0.332 32.154 32.500 -0.023 0.000 0.714 117 K HN 0.440 nan 8.250 nan 0.000 0.440 118 A N 1.589 124.408 122.820 -0.003 0.000 1.902 118 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 118 A C 2.388 179.972 177.584 -0.000 0.000 1.181 118 A CA 1.909 53.951 52.037 0.008 0.000 0.623 118 A CB -0.715 18.292 19.000 0.012 0.000 0.818 118 A HN 0.341 nan 8.150 nan 0.000 0.443 119 A N -1.087 121.725 122.820 -0.013 0.000 1.902 119 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 119 A C 2.304 179.871 177.584 -0.027 0.000 1.181 119 A CA 2.301 54.324 52.037 -0.023 0.000 0.623 119 A CB -1.282 17.700 19.000 -0.029 0.000 0.818 119 A HN 0.427 nan 8.150 nan 0.000 0.443 120 T N 0.255 114.797 114.554 -0.020 0.000 2.788 120 T HA 0.013 4.362 4.350 -0.002 0.000 0.268 120 T C 2.198 176.947 174.700 0.080 0.000 1.044 120 T CA 1.403 63.510 62.100 0.012 0.000 1.139 120 T CB -0.419 68.451 68.868 0.004 0.000 0.867 120 T HN 0.598 nan 8.240 nan 0.000 0.454 121 A N 1.398 124.249 122.820 0.053 0.000 1.883 121 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 121 A C 2.277 179.886 177.584 0.040 0.000 1.186 121 A CA 1.306 53.381 52.037 0.064 0.000 0.624 121 A CB -0.885 18.140 19.000 0.042 0.000 0.822 121 A HN 0.480 nan 8.150 nan 0.000 0.444 122 L N -0.676 120.549 121.223 0.003 0.000 2.141 122 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 122 L C 2.603 179.437 176.870 -0.059 0.000 1.094 122 L CA 1.751 56.578 54.840 -0.022 0.000 0.763 122 L CB -0.378 41.667 42.059 -0.023 0.000 0.908 122 L HN 0.484 nan 8.230 nan 0.000 0.437 123 K N -0.543 119.792 120.400 -0.109 0.000 2.147 123 K HA -0.183 4.136 4.320 -0.002 0.000 0.205 123 K C 1.536 177.923 176.600 -0.354 0.000 1.049 123 K CA 1.182 57.324 56.287 -0.242 0.000 0.936 123 K CB 0.024 32.330 32.500 -0.323 0.000 0.722 123 K HN 0.431 nan 8.250 nan 0.000 0.446 124 H N -1.043 118.005 119.070 -0.037 0.000 2.524 124 H HA 0.130 4.685 4.556 -0.002 0.000 0.280 124 H C 0.892 176.197 175.328 -0.038 0.000 1.018 124 H CA 0.744 56.770 56.048 -0.036 0.000 1.165 124 H CB 0.791 30.527 29.762 -0.043 0.000 1.411 124 H HN 0.553 nan 8.280 nan 0.000 0.569 125 G N 1.143 109.952 108.800 0.015 0.000 2.148 125 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.254 125 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.254 125 G C 0.196 175.076 174.900 -0.034 0.000 0.981 125 G CA 0.122 45.213 45.100 -0.014 0.000 0.670 125 G HN 0.290 nan 8.290 nan 0.000 0.528 126 L N 0.719 121.934 121.223 -0.013 0.000 2.357 126 L HA 0.542 4.881 4.340 -0.002 0.000 0.273 126 L C 0.613 177.451 176.870 -0.054 0.000 1.080 126 L CA -0.626 54.187 54.840 -0.046 0.000 0.803 126 L CB 1.378 43.438 42.059 0.002 0.000 1.174 126 L HN 0.041 nan 8.230 nan 0.000 0.443 127 T N 3.532 118.020 114.554 -0.109 0.000 2.747 127 T HA 0.255 4.604 4.350 -0.002 0.000 0.301 127 T C -2.357 172.400 174.700 0.095 0.000 0.952 127 T CA -1.082 60.996 62.100 -0.036 0.000 0.983 127 T CB 0.553 69.339 68.868 -0.137 0.000 0.930 127 T HN 0.353 nan 8.240 nan 0.000 0.494 128 P HA 0.285 nan 4.420 nan 0.000 0.276 128 P C -0.549 176.827 177.300 0.125 0.000 1.230 128 P CA -0.405 62.754 63.100 0.098 0.000 0.776 128 P CB 0.814 32.550 31.700 0.059 0.000 0.888 129 I N 3.437 124.080 120.570 0.121 0.000 2.282 129 I HA 0.134 4.303 4.170 -0.002 0.000 0.290 129 I C 0.195 176.352 176.117 0.067 0.000 1.090 129 I CA -0.862 60.491 61.300 0.088 0.000 1.231 129 I CB 0.917 38.947 38.000 0.051 0.000 1.434 129 I HN -0.011 nan 8.210 nan 0.000 0.487 130 V N 5.821 125.772 119.914 0.062 0.000 2.389 130 V HA 0.119 4.237 4.120 -0.002 0.000 0.264 130 V C 0.249 176.372 176.094 0.048 0.000 1.049 130 V CA -0.330 62.001 62.300 0.052 0.000 0.932 130 V CB 0.673 32.525 31.823 0.048 0.000 1.011 130 V HN 0.757 nan 8.190 nan 0.000 0.475 131 C N 7.239 126.561 119.300 0.035 0.000 2.350 131 C HA 0.745 5.204 4.460 -0.002 0.000 0.348 131 C C 0.273 175.278 174.990 0.025 0.000 1.260 131 C CA -0.677 58.345 59.018 0.007 0.000 1.966 131 C CB -0.218 27.491 27.740 -0.052 0.000 2.380 131 C HN 0.880 nan 8.230 nan 0.000 0.535 132 I N 0.699 121.304 120.570 0.058 0.000 2.969 132 I HA 1.025 5.194 4.170 -0.002 0.000 0.307 132 I C -0.218 175.997 176.117 0.164 0.000 1.149 132 I CA -0.487 60.883 61.300 0.117 0.000 1.008 132 I CB 2.369 40.459 38.000 0.151 0.000 1.232 132 I HN 0.789 nan 8.210 nan 0.000 0.435 133 G N 2.568 111.500 108.800 0.220 0.000 2.402 133 G HA2 0.316 4.275 3.960 -0.002 0.000 0.301 133 G HA3 0.316 4.275 3.960 -0.002 0.000 0.301 133 G C -1.877 173.207 174.900 0.307 0.000 1.615 133 G CA -0.686 44.591 45.100 0.295 0.000 0.889 133 G HN 0.976 nan 8.290 nan 0.000 0.647 134 E N 1.754 122.189 120.200 0.391 0.000 2.277 134 E HA 0.394 4.743 4.350 -0.002 0.000 0.274 134 E C -0.746 176.013 176.600 0.265 0.000 1.022 134 E CA -0.488 56.080 56.400 0.280 0.000 0.853 134 E CB 1.047 30.832 29.700 0.142 0.000 1.086 134 E HN 0.620 nan 8.360 nan 0.000 0.397 135 H N 1.238 120.323 119.070 0.024 0.000 2.490 135 H HA 0.069 4.624 4.556 -0.002 0.000 0.354 135 H C 1.009 176.386 175.328 0.082 0.000 1.365 135 H CA -0.726 55.358 56.048 0.060 0.000 1.413 135 H CB 1.307 31.070 29.762 0.001 0.000 1.631 135 H HN 0.390 nan 8.280 nan 0.000 0.607 136 L N 0.884 122.236 121.223 0.215 0.000 2.042 136 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 136 L C 1.857 178.764 176.870 0.062 0.000 1.076 136 L CA 1.961 56.898 54.840 0.162 0.000 0.749 136 L CB -0.793 41.349 42.059 0.140 0.000 0.893 136 L HN 0.682 nan 8.230 nan 0.000 0.432 137 D N -1.441 118.992 120.400 0.055 0.000 2.123 137 D HA -0.191 4.447 4.640 -0.002 0.000 0.196 137 D C 2.078 178.363 176.300 -0.024 0.000 0.992 137 D CA 1.551 55.558 54.000 0.011 0.000 0.833 137 D CB 0.069 40.875 40.800 0.010 0.000 0.954 137 D HN 0.225 nan 8.370 nan 0.000 0.455 138 V N 0.035 119.916 119.914 -0.054 0.000 2.358 138 V HA -0.174 3.945 4.120 -0.002 0.000 0.246 138 V C 2.471 178.520 176.094 -0.076 0.000 1.047 138 V CA 1.639 63.880 62.300 -0.099 0.000 1.035 138 V CB -0.581 31.072 31.823 -0.284 0.000 0.658 138 V HN 0.144 nan 8.190 nan 0.000 0.452 139 R N 1.032 121.446 120.500 -0.142 0.000 2.083 139 R HA -0.185 4.154 4.340 -0.002 0.000 0.237 139 R C 2.084 178.251 176.300 -0.221 0.000 1.137 139 R CA 1.973 57.871 56.100 -0.337 0.000 0.951 139 R CB -0.659 29.210 30.300 -0.719 0.000 0.851 139 R HN 0.612 nan 8.270 nan 0.000 0.434 140 E N -0.639 119.482 120.200 -0.131 0.000 2.204 140 E HA -0.123 4.226 4.350 -0.002 0.000 0.195 140 E C 1.629 178.201 176.600 -0.047 0.000 0.990 140 E CA 1.103 57.454 56.400 -0.080 0.000 0.821 140 E CB -0.121 29.557 29.700 -0.037 0.000 0.750 140 E HN 0.504 nan 8.360 nan 0.000 0.477 141 A N 0.180 122.982 122.820 -0.031 0.000 2.167 141 A HA 0.136 4.455 4.320 -0.002 0.000 0.214 141 A C 1.852 179.439 177.584 0.005 0.000 1.151 141 A CA 0.966 52.997 52.037 -0.010 0.000 0.735 141 A CB -0.374 18.623 19.000 -0.006 0.000 0.802 141 A HN 0.351 nan 8.150 nan 0.000 0.467 142 G N -0.702 108.123 108.800 0.040 0.000 2.148 142 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.254 142 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.254 142 G C 0.320 175.223 174.900 0.005 0.000 0.981 142 G CA 0.558 45.717 45.100 0.099 0.000 0.670 142 G HN 0.642 nan 8.290 nan 0.000 0.528 143 N N 0.531 119.239 118.700 0.014 0.000 2.251 143 N HA 0.142 4.881 4.740 -0.002 0.000 0.217 143 N C 1.853 177.336 175.510 -0.044 0.000 1.124 143 N CA 0.204 53.224 53.050 -0.049 0.000 0.843 143 N CB -0.049 38.446 38.487 0.013 0.000 1.024 143 N HN 0.702 nan 8.380 nan 0.000 0.501 144 H N -0.818 118.221 119.070 -0.051 0.000 2.353 144 H HA -0.040 4.514 4.556 -0.002 0.000 0.300 144 H C 1.842 177.178 175.328 0.013 0.000 1.090 144 H CA 0.969 56.998 56.048 -0.033 0.000 1.327 144 H CB -0.630 29.059 29.762 -0.121 0.000 1.383 144 H HN 0.013 nan 8.280 nan 0.000 0.508 145 V N 2.120 121.846 119.914 -0.312 0.000 2.261 145 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 145 V C 3.249 179.306 176.094 -0.061 0.000 1.047 145 V CA 1.956 64.164 62.300 -0.154 0.000 1.015 145 V CB -1.237 30.463 31.823 -0.205 0.000 0.642 145 V HN 0.639 nan 8.190 nan 0.000 0.446 146 A N -0.932 121.847 122.820 -0.069 0.000 1.908 146 A HA -0.317 4.002 4.320 -0.002 0.000 0.218 146 A C 2.266 179.865 177.584 0.025 0.000 1.181 146 A CA 2.144 54.166 52.037 -0.025 0.000 0.627 146 A CB -0.936 18.046 19.000 -0.029 0.000 0.818 146 A HN 0.709 nan 8.150 nan 0.000 0.445 147 H N 0.215 119.277 119.070 -0.013 0.000 2.353 147 H HA -0.100 4.455 4.556 -0.002 0.000 0.300 147 H C 1.824 177.178 175.328 0.042 0.000 1.090 147 H CA 1.770 57.833 56.048 0.025 0.000 1.327 147 H CB -0.095 29.700 29.762 0.055 0.000 1.383 147 H HN 0.445 nan 8.280 nan 0.000 0.508 148 N N 0.558 119.374 118.700 0.195 0.000 2.120 148 N HA -0.126 4.613 4.740 -0.002 0.000 0.188 148 N C 2.043 177.574 175.510 0.035 0.000 1.024 148 N CA 0.779 53.909 53.050 0.133 0.000 0.852 148 N CB -0.018 38.520 38.487 0.085 0.000 1.003 148 N HN 0.306 nan 8.380 nan 0.000 0.424 149 I N 1.566 122.136 120.570 0.000 0.000 2.252 149 I HA -0.173 3.996 4.170 -0.002 0.000 0.245 149 I C 2.416 178.514 176.117 -0.032 0.000 1.102 149 I CA 1.067 62.356 61.300 -0.018 0.000 1.385 149 I CB -1.219 36.765 38.000 -0.027 0.000 1.064 149 I HN 0.115 nan 8.210 nan 0.000 0.414 150 E N 1.127 121.290 120.200 -0.061 0.000 2.072 150 E HA -0.258 4.091 4.350 -0.002 0.000 0.191 150 E C 2.207 178.752 176.600 -0.091 0.000 0.985 150 E CA 1.556 57.903 56.400 -0.090 0.000 0.801 150 E CB -0.351 29.267 29.700 -0.136 0.000 0.750 150 E HN 0.497 nan 8.360 nan 0.000 0.452 151 Q N -0.550 119.185 119.800 -0.107 0.000 2.084 151 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 151 Q C 2.210 178.207 176.000 -0.006 0.000 0.978 151 Q CA 1.587 57.359 55.803 -0.053 0.000 0.844 151 Q CB -0.251 28.486 28.738 -0.002 0.000 0.898 151 Q HN 0.380 nan 8.270 nan 0.000 0.426 152 L N 0.870 122.098 121.223 0.007 0.000 1.989 152 L HA -0.207 4.132 4.340 -0.002 0.000 0.211 152 L C 2.273 179.144 176.870 0.002 0.000 1.071 152 L CA 1.849 56.699 54.840 0.015 0.000 0.749 152 L CB -0.372 41.697 42.059 0.017 0.000 0.890 152 L HN 0.121 nan 8.230 nan 0.000 0.431 153 R N -0.741 119.753 120.500 -0.010 0.000 2.083 153 R HA -0.136 4.203 4.340 -0.002 0.000 0.237 153 R C 2.177 178.469 176.300 -0.013 0.000 1.137 153 R CA 1.341 57.434 56.100 -0.013 0.000 0.951 153 R CB -1.029 29.258 30.300 -0.021 0.000 0.851 153 R HN 0.599 nan 8.270 nan 0.000 0.434 154 G N -0.394 108.394 108.800 -0.019 0.000 2.421 154 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.217 154 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.217 154 G C 1.271 176.167 174.900 -0.008 0.000 1.143 154 G CA 0.492 45.582 45.100 -0.017 0.000 0.784 154 G HN 0.229 nan 8.290 nan 0.000 0.541 155 S N 0.054 115.754 115.700 -0.001 0.000 2.527 155 S HA 0.201 4.670 4.470 -0.002 0.000 0.222 155 S C 1.622 176.227 174.600 0.008 0.000 0.985 155 S CA 0.151 58.356 58.200 0.008 0.000 0.921 155 S CB 0.070 63.282 63.200 0.020 0.000 0.772 155 S HN 0.273 nan 8.310 nan 0.000 0.529 156 L N 0.891 122.117 121.223 0.005 0.000 2.808 156 L HA 0.397 4.736 4.340 -0.002 0.000 0.246 156 L C 0.785 177.654 176.870 -0.001 0.000 1.153 156 L CA -0.440 54.403 54.840 0.005 0.000 0.956 156 L CB -0.176 41.888 42.059 0.008 0.000 1.270 156 L HN 0.128 nan 8.230 nan 0.000 0.528 157 A N 0.211 123.028 122.820 -0.005 0.000 2.531 157 A HA 0.394 4.713 4.320 -0.002 0.000 0.236 157 A C 1.493 179.072 177.584 -0.008 0.000 1.062 157 A CA 0.918 52.950 52.037 -0.007 0.000 0.760 157 A CB -0.099 18.895 19.000 -0.009 0.000 0.995 157 A HN 0.603 nan 8.150 nan 0.000 0.501 158 G N 0.713 109.508 108.800 -0.008 0.000 2.234 158 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.260 158 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.260 158 G C 0.187 175.080 174.900 -0.010 0.000 0.987 158 G CA 0.397 45.491 45.100 -0.010 0.000 0.625 158 G HN 0.841 nan 8.290 nan 0.000 0.532 159 L N 1.183 122.402 121.223 -0.008 0.000 2.349 159 L HA 0.521 4.860 4.340 -0.002 0.000 0.275 159 L C 1.214 178.080 176.870 -0.006 0.000 1.115 159 L CA -0.750 54.086 54.840 -0.007 0.000 0.820 159 L CB 0.992 43.049 42.059 -0.003 0.000 1.135 159 L HN 0.087 nan 8.230 nan 0.000 0.445 160 L N 2.027 123.246 121.223 -0.008 0.000 2.453 160 L HA 0.180 4.519 4.340 -0.002 0.000 0.261 160 L C 1.576 178.443 176.870 -0.004 0.000 1.179 160 L CA -0.006 54.831 54.840 -0.007 0.000 0.813 160 L CB 0.993 43.047 42.059 -0.008 0.000 1.110 160 L HN 0.826 nan 8.230 nan 0.000 0.466 161 A N 1.004 123.822 122.820 -0.003 0.000 1.917 161 A HA -0.235 4.084 4.320 -0.002 0.000 0.219 161 A C 2.057 179.641 177.584 -0.000 0.000 1.182 161 A CA 1.979 54.016 52.037 -0.001 0.000 0.633 161 A CB -0.440 18.560 19.000 -0.001 0.000 0.819 161 A HN 0.863 nan 8.150 nan 0.000 0.448 162 E N -0.254 119.945 120.200 -0.002 0.000 2.152 162 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 162 E C 2.170 178.769 176.600 -0.002 0.000 0.983 162 E CA 1.292 57.690 56.400 -0.002 0.000 0.818 162 E CB -0.262 29.435 29.700 -0.005 0.000 0.758 162 E HN 0.747 nan 8.360 nan 0.000 0.467 163 Q N -0.428 119.369 119.800 -0.004 0.000 2.167 163 Q HA -0.059 4.280 4.340 -0.002 0.000 0.202 163 Q C 2.133 178.135 176.000 0.003 0.000 0.970 163 Q CA 1.047 56.848 55.803 -0.004 0.000 0.855 163 Q CB -0.045 28.689 28.738 -0.008 0.000 0.911 163 Q HN 0.369 nan 8.270 nan 0.000 0.438 164 I N 0.299 120.872 120.570 0.005 0.000 2.361 164 I HA -0.196 3.973 4.170 -0.002 0.000 0.251 164 I C 2.167 178.294 176.117 0.016 0.000 1.133 164 I CA 1.040 62.347 61.300 0.012 0.000 1.413 164 I CB -0.461 37.544 38.000 0.010 0.000 1.073 164 I HN 0.267 nan 8.210 nan 0.000 0.424 165 G N -0.468 108.339 108.800 0.013 0.000 2.535 165 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.218 165 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.218 165 G C 1.444 176.355 174.900 0.018 0.000 1.122 165 G CA 0.711 45.820 45.100 0.016 0.000 0.769 165 G HN 0.386 nan 8.290 nan 0.000 0.549 166 S N -0.784 114.925 115.700 0.015 0.000 2.554 166 S HA 0.301 4.770 4.470 -0.002 0.000 0.226 166 S C 0.519 175.135 174.600 0.027 0.000 0.980 166 S CA -0.066 58.142 58.200 0.013 0.000 0.939 166 S CB 0.609 63.808 63.200 -0.002 0.000 0.832 166 S HN 0.406 nan 8.310 nan 0.000 0.486 167 V N -1.058 118.879 119.914 0.038 0.000 2.975 167 V HA 0.799 4.918 4.120 -0.002 0.000 0.318 167 V C -0.273 175.868 176.094 0.078 0.000 1.077 167 V CA -0.682 61.652 62.300 0.057 0.000 1.000 167 V CB 1.589 33.441 31.823 0.047 0.000 1.066 167 V HN -0.058 nan 8.190 nan 0.000 0.452 168 V N 3.511 123.486 119.914 0.100 0.000 2.581 168 V HA 0.556 4.674 4.120 -0.002 0.000 0.303 168 V C -0.294 175.846 176.094 0.076 0.000 1.041 168 V CA -0.573 61.785 62.300 0.097 0.000 0.907 168 V CB 1.619 33.514 31.823 0.120 0.000 0.994 168 V HN 0.748 nan 8.190 nan 0.000 0.442 169 I N 3.112 123.724 120.570 0.070 0.000 2.460 169 I HA 0.744 4.913 4.170 -0.002 0.000 0.298 169 I C 0.306 176.469 176.117 0.076 0.000 0.989 169 I CA -0.575 60.767 61.300 0.071 0.000 1.173 169 I CB 1.509 39.552 38.000 0.073 0.000 1.338 169 I HN 0.715 nan 8.210 nan 0.000 0.456 170 A N 5.820 128.683 122.820 0.071 0.000 2.343 170 A HA 0.524 4.843 4.320 -0.002 0.000 0.308 170 A C -1.429 176.214 177.584 0.098 0.000 1.092 170 A CA -0.511 51.564 52.037 0.063 0.000 0.751 170 A CB 0.978 19.980 19.000 0.003 0.000 1.203 170 A HN 0.552 nan 8.150 nan 0.000 0.452 171 Y N 1.988 122.285 120.300 -0.005 0.000 2.383 171 Y HA 0.446 4.995 4.550 -0.002 0.000 0.344 171 Y C -0.135 175.695 175.900 -0.117 0.000 0.986 171 Y CA -0.638 57.463 58.100 0.002 0.000 1.175 171 Y CB 0.750 39.271 38.460 0.102 0.000 1.152 171 Y HN 0.683 nan 8.280 nan 0.000 0.511 172 E N 8.823 128.653 120.200 -0.617 0.000 2.081 172 E HA 0.232 4.581 4.350 -0.002 0.000 0.276 172 E C -2.505 173.519 176.600 -0.960 0.000 0.950 172 E CA -2.289 53.661 56.400 -0.750 0.000 0.776 172 E CB 1.066 30.463 29.700 -0.504 0.000 1.094 172 E HN 0.449 nan 8.360 nan 0.000 0.402 173 P HA 0.015 nan 4.420 nan 0.000 0.244 173 P C 0.787 177.648 177.300 -0.731 0.000 1.769 173 P CA 0.021 62.648 63.100 -0.788 0.000 1.102 173 P CB 0.349 31.593 31.700 -0.759 0.000 1.937 174 V N 2.400 122.063 119.914 -0.420 0.000 2.469 174 V HA -0.193 3.926 4.120 -0.002 0.000 0.251 174 V C 2.329 178.235 176.094 -0.314 0.000 1.064 174 V CA 1.769 63.809 62.300 -0.433 0.000 1.066 174 V CB -1.399 30.054 31.823 -0.617 0.000 0.667 174 V HN 0.558 nan 8.190 nan 0.000 0.461 175 W N 1.130 122.306 121.300 -0.205 0.000 2.389 175 W HA -0.062 4.597 4.660 -0.002 0.000 0.267 175 W C 1.456 177.920 176.519 -0.091 0.000 1.219 175 W CA 1.045 58.322 57.345 -0.115 0.000 1.189 175 W CB -0.708 28.712 29.460 -0.067 0.000 1.129 175 W HN 0.349 nan 8.180 nan 0.000 0.581 176 A N 0.547 122.926 122.820 -0.734 0.000 2.535 176 A HA 0.425 4.743 4.320 -0.002 0.000 0.273 176 A C 0.101 177.440 177.584 -0.408 0.000 1.267 176 A CA -0.373 51.257 52.037 -0.679 0.000 0.940 176 A CB -0.462 17.849 19.000 -1.148 0.000 1.101 176 A HN 0.191 nan 8.150 nan 0.000 0.521 177 I N 0.203 120.582 120.570 -0.317 0.000 2.405 177 I HA 0.447 4.616 4.170 -0.002 0.000 0.280 177 I C 1.186 177.220 176.117 -0.138 0.000 1.027 177 I CA 0.049 61.210 61.300 -0.230 0.000 1.161 177 I CB 1.238 39.080 38.000 -0.263 0.000 1.300 177 I HN 0.360 nan 8.210 nan 0.000 0.463 178 G N 3.848 112.590 108.800 -0.097 0.000 2.148 178 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.254 178 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.254 178 G C 0.703 175.585 174.900 -0.029 0.000 0.981 178 G CA 0.784 45.854 45.100 -0.049 0.000 0.670 178 G HN 0.662 nan 8.290 nan 0.000 0.528 179 T N -3.595 110.938 114.554 -0.034 0.000 2.985 179 T HA 0.476 4.825 4.350 -0.002 0.000 0.254 179 T C 2.356 177.062 174.700 0.010 0.000 1.021 179 T CA 1.603 63.704 62.100 0.001 0.000 0.957 179 T CB 0.697 69.582 68.868 0.027 0.000 1.047 179 T HN 2.095 nan 8.240 nan 0.000 0.511 180 G N 1.956 110.751 108.800 -0.008 0.000 2.225 180 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.254 180 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.254 180 G C 0.277 175.184 174.900 0.012 0.000 0.988 180 G CA -0.263 44.838 45.100 0.001 0.000 0.625 180 G HN 0.594 nan 8.290 nan 0.000 0.527 181 R N 0.034 120.550 120.500 0.026 0.000 2.582 181 R HA 0.578 4.917 4.340 -0.002 0.000 0.271 181 R C -0.067 176.205 176.300 -0.047 0.000 1.078 181 R CA -0.244 55.900 56.100 0.073 0.000 1.127 181 R CB 1.312 31.765 30.300 0.255 0.000 1.038 181 R HN 0.243 nan 8.270 nan 0.000 0.500 182 V N 1.519 121.432 119.914 -0.001 0.000 2.487 182 V HA 0.448 4.567 4.120 -0.002 0.000 0.298 182 V C -0.058 176.004 176.094 -0.052 0.000 1.028 182 V CA -1.073 61.184 62.300 -0.072 0.000 0.860 182 V CB 1.774 33.590 31.823 -0.012 0.000 0.991 182 V HN 0.870 nan 8.190 nan 0.000 0.427 183 A N 3.777 126.480 122.820 -0.195 0.000 2.301 183 A HA 0.763 5.082 4.320 -0.002 0.000 0.298 183 A C 0.499 178.108 177.584 0.042 0.000 1.185 183 A CA -0.170 51.850 52.037 -0.028 0.000 0.830 183 A CB 0.692 19.621 19.000 -0.119 0.000 1.112 183 A HN 1.063 nan 8.150 nan 0.000 0.508 184 S N 1.568 117.326 115.700 0.097 0.000 2.707 184 S HA 0.593 5.062 4.470 -0.002 0.000 0.276 184 S C 1.247 175.812 174.600 -0.057 0.000 1.179 184 S CA -0.100 58.110 58.200 0.017 0.000 0.992 184 S CB 1.312 64.538 63.200 0.043 0.000 1.030 184 S HN 1.531 nan 8.310 nan 0.000 0.554 185 A N 0.943 123.703 122.820 -0.100 0.000 1.933 185 A HA 0.169 4.488 4.320 -0.002 0.000 0.218 185 A C 2.334 179.877 177.584 -0.068 0.000 1.175 185 A CA 1.734 53.683 52.037 -0.147 0.000 0.628 185 A CB -1.668 17.263 19.000 -0.115 0.000 0.814 185 A HN 1.321 nan 8.150 nan 0.000 0.444 186 A N 0.039 122.848 122.820 -0.018 0.000 1.933 186 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 186 A C 1.757 179.370 177.584 0.048 0.000 1.175 186 A CA 1.780 53.824 52.037 0.012 0.000 0.628 186 A CB -0.509 18.502 19.000 0.018 0.000 0.814 186 A HN 0.473 nan 8.150 nan 0.000 0.444 187 D N 0.267 120.720 120.400 0.089 0.000 2.117 187 D HA -0.082 4.557 4.640 -0.002 0.000 0.197 187 D C 2.273 178.701 176.300 0.213 0.000 0.987 187 D CA 1.549 55.658 54.000 0.182 0.000 0.829 187 D CB -0.491 40.512 40.800 0.338 0.000 0.961 187 D HN 0.420 nan 8.370 nan 0.000 0.460 188 A N 0.939 123.853 122.820 0.158 0.000 1.883 188 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 188 A C 2.185 179.832 177.584 0.106 0.000 1.186 188 A CA 2.138 54.289 52.037 0.190 0.000 0.624 188 A CB -0.726 18.190 19.000 -0.140 0.000 0.822 188 A HN 0.170 nan 8.150 nan 0.000 0.444 189 Q N 0.189 120.012 119.800 0.037 0.000 2.124 189 Q HA -0.203 4.136 4.340 -0.002 0.000 0.202 189 Q C 1.913 177.925 176.000 0.019 0.000 0.977 189 Q CA 2.347 58.164 55.803 0.023 0.000 0.850 189 Q CB -0.439 28.304 28.738 0.007 0.000 0.901 189 Q HN 0.763 nan 8.270 nan 0.000 0.429 190 E N -0.993 119.225 120.200 0.030 0.000 2.038 190 E HA -0.176 4.172 4.350 -0.002 0.000 0.195 190 E C 1.796 178.384 176.600 -0.020 0.000 1.000 190 E CA 1.811 58.224 56.400 0.020 0.000 0.803 190 E CB -0.017 29.718 29.700 0.060 0.000 0.750 190 E HN 0.312 nan 8.360 nan 0.000 0.448 191 V N 0.536 120.411 119.914 -0.066 0.000 2.358 191 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 191 V C 2.582 178.585 176.094 -0.152 0.000 1.047 191 V CA 1.601 63.772 62.300 -0.215 0.000 1.035 191 V CB -0.447 30.959 31.823 -0.696 0.000 0.658 191 V HN 0.531 nan 8.190 nan 0.000 0.452 192 C N 0.357 119.617 119.300 -0.066 0.000 2.435 192 C HA -0.027 4.431 4.460 -0.002 0.000 0.279 192 C C 3.071 178.060 174.990 -0.002 0.000 1.321 192 C CA 0.666 59.685 59.018 0.001 0.000 1.752 192 C CB -1.324 26.456 27.740 0.067 0.000 1.959 192 C HN 0.625 nan 8.230 nan 0.000 0.500 193 A N 0.498 123.313 122.820 -0.007 0.000 1.930 193 A HA 0.125 4.444 4.320 -0.002 0.000 0.217 193 A C 2.351 179.926 177.584 -0.015 0.000 1.175 193 A CA 1.870 53.904 52.037 -0.006 0.000 0.627 193 A CB -0.756 18.241 19.000 -0.005 0.000 0.815 193 A HN 0.546 nan 8.150 nan 0.000 0.443 194 A N -0.053 122.748 122.820 -0.031 0.000 1.930 194 A HA -0.022 4.296 4.320 -0.002 0.000 0.217 194 A C 2.078 179.644 177.584 -0.029 0.000 1.175 194 A CA 1.339 53.354 52.037 -0.036 0.000 0.627 194 A CB -0.576 18.391 19.000 -0.054 0.000 0.815 194 A HN 0.480 nan 8.150 nan 0.000 0.443 195 I N -1.005 119.547 120.570 -0.030 0.000 2.208 195 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 195 I C 2.748 178.866 176.117 0.002 0.000 1.097 195 I CA 1.765 63.059 61.300 -0.010 0.000 1.363 195 I CB -0.279 37.723 38.000 0.003 0.000 1.051 195 I HN 0.340 nan 8.210 nan 0.000 0.413 196 R N 1.093 121.595 120.500 0.004 0.000 2.092 196 R HA -0.199 4.140 4.340 -0.002 0.000 0.231 196 R C 2.359 178.660 176.300 0.003 0.000 1.119 196 R CA 1.429 57.534 56.100 0.009 0.000 0.970 196 R CB -0.088 30.219 30.300 0.012 0.000 0.864 196 R HN 0.220 nan 8.270 nan 0.000 0.440 197 K N 0.377 120.774 120.400 -0.003 0.000 2.032 197 K HA -0.238 4.081 4.320 -0.002 0.000 0.209 197 K C 1.905 178.501 176.600 -0.007 0.000 1.048 197 K CA 2.012 58.295 56.287 -0.007 0.000 0.927 197 K CB -0.039 32.454 32.500 -0.012 0.000 0.712 197 K HN 0.008 nan 8.250 nan 0.000 0.441 198 E N 0.889 121.085 120.200 -0.008 0.000 2.106 198 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 198 E C 1.920 178.519 176.600 -0.002 0.000 0.984 198 E CA 1.114 57.510 56.400 -0.007 0.000 0.806 198 E CB -0.209 29.485 29.700 -0.010 0.000 0.750 198 E HN 0.365 nan 8.360 nan 0.000 0.458 199 L N -0.043 121.182 121.223 0.003 0.000 2.127 199 L HA -0.170 4.168 4.340 -0.002 0.000 0.211 199 L C 2.458 179.331 176.870 0.004 0.000 1.089 199 L CA 1.082 55.926 54.840 0.007 0.000 0.757 199 L CB -0.598 41.468 42.059 0.013 0.000 0.899 199 L HN 0.218 nan 8.230 nan 0.000 0.434 200 A N -0.952 121.870 122.820 0.003 0.000 1.972 200 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 200 A C 2.503 180.087 177.584 -0.001 0.000 1.169 200 A CA 2.077 54.114 52.037 0.002 0.000 0.635 200 A CB -0.373 18.627 19.000 0.000 0.000 0.810 200 A HN 0.373 nan 8.150 nan 0.000 0.446 201 S N -0.513 115.186 115.700 -0.003 0.000 2.388 201 S HA 0.081 4.550 4.470 -0.002 0.000 0.223 201 S C 1.753 176.351 174.600 -0.004 0.000 1.034 201 S CA 0.908 59.105 58.200 -0.004 0.000 0.963 201 S CB -0.320 62.876 63.200 -0.007 0.000 0.827 201 S HN 0.501 nan 8.310 nan 0.000 0.481 202 L N 0.544 121.766 121.223 -0.003 0.000 2.201 202 L HA -0.032 4.307 4.340 -0.002 0.000 0.212 202 L C 1.953 178.822 176.870 -0.001 0.000 1.105 202 L CA 1.046 55.885 54.840 -0.002 0.000 0.775 202 L CB -0.399 41.660 42.059 -0.001 0.000 0.913 202 L HN 0.327 nan 8.230 nan 0.000 0.440 203 A N -1.194 121.626 122.820 0.001 0.000 2.185 203 A HA 0.550 4.868 4.320 -0.002 0.000 0.208 203 A C 0.326 177.910 177.584 0.001 0.000 2.237 203 A CA 0.594 52.632 52.037 0.002 0.000 1.587 203 A CB 0.381 19.384 19.000 0.005 0.000 1.091 203 A HN 0.233 nan 8.150 nan 0.000 0.449 204 S N -2.394 113.308 115.700 0.002 0.000 2.567 204 S HA 0.523 4.992 4.470 -0.002 0.000 0.270 204 S C -2.847 171.755 174.600 0.003 0.000 1.152 204 S CA -0.553 57.648 58.200 0.002 0.000 0.835 204 S CB 1.133 64.334 63.200 0.002 0.000 1.115 204 S HN 0.018 nan 8.310 nan 0.000 0.459 205 P HA -0.058 nan 4.420 nan 0.000 0.215 205 P C 2.129 179.433 177.300 0.006 0.000 1.153 205 P CA 2.634 65.737 63.100 0.004 0.000 0.853 205 P CB -0.236 31.465 31.700 0.002 0.000 0.788 206 R N -0.086 120.417 120.500 0.005 0.000 2.081 206 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 206 R C 2.244 178.550 176.300 0.009 0.000 1.131 206 R CA 1.980 58.084 56.100 0.007 0.000 0.960 206 R CB -2.211 28.092 30.300 0.005 0.000 0.856 206 R HN 0.226 nan 8.270 nan 0.000 0.436 207 I N 0.625 121.200 120.570 0.008 0.000 2.252 207 I HA -0.161 4.008 4.170 -0.002 0.000 0.245 207 I C 3.099 179.224 176.117 0.014 0.000 1.102 207 I CA 1.251 62.557 61.300 0.010 0.000 1.385 207 I CB -0.313 37.693 38.000 0.009 0.000 1.064 207 I HN 0.450 nan 8.210 nan 0.000 0.414 208 A N 0.271 123.099 122.820 0.012 0.000 1.940 208 A HA -0.244 4.075 4.320 -0.002 0.000 0.219 208 A C 1.859 179.453 177.584 0.017 0.000 1.176 208 A CA 2.039 54.084 52.037 0.014 0.000 0.631 208 A CB -0.567 18.439 19.000 0.011 0.000 0.814 208 A HN 0.349 nan 8.150 nan 0.000 0.446 209 D N -0.813 119.596 120.400 0.015 0.000 2.348 209 D HA -0.061 4.578 4.640 -0.002 0.000 0.216 209 D C 1.952 178.264 176.300 0.021 0.000 0.970 209 D CA 1.610 55.620 54.000 0.017 0.000 0.889 209 D CB -0.164 40.644 40.800 0.013 0.000 0.912 209 D HN 0.670 nan 8.370 nan 0.000 0.524 210 T N -2.805 111.763 114.554 0.022 0.000 3.044 210 T HA 0.116 4.465 4.350 -0.002 0.000 0.250 210 T C 0.886 175.606 174.700 0.034 0.000 1.081 210 T CA -0.216 61.900 62.100 0.027 0.000 1.040 210 T CB 0.140 69.022 68.868 0.023 0.000 0.962 210 T HN -0.220 nan 8.240 nan 0.000 0.506 211 V N 2.927 122.861 119.914 0.034 0.000 2.488 211 V HA 0.335 4.454 4.120 -0.002 0.000 0.277 211 V C 0.415 176.539 176.094 0.049 0.000 1.046 211 V CA -0.762 61.563 62.300 0.042 0.000 0.986 211 V CB 0.364 32.210 31.823 0.038 0.000 0.989 211 V HN 0.416 nan 8.190 nan 0.000 0.475 212 R N 3.636 124.173 120.500 0.061 0.000 2.347 212 R HA 0.438 4.777 4.340 -0.002 0.000 0.304 212 R C -0.867 175.472 176.300 0.066 0.000 1.072 212 R CA -0.250 55.889 56.100 0.064 0.000 0.980 212 R CB 0.828 31.172 30.300 0.073 0.000 0.986 212 R HN 0.531 nan 8.270 nan 0.000 0.448 213 V N 6.054 126.008 119.914 0.068 0.000 2.350 213 V HA 0.300 4.418 4.120 -0.002 0.000 0.285 213 V C 0.008 176.162 176.094 0.101 0.000 1.014 213 V CA -0.678 61.672 62.300 0.082 0.000 0.831 213 V CB 1.069 32.938 31.823 0.078 0.000 1.000 213 V HN 0.583 nan 8.190 nan 0.000 0.433 214 L N 3.999 125.286 121.223 0.106 0.000 2.360 214 L HA 0.538 4.877 4.340 -0.002 0.000 0.271 214 L C -0.563 176.420 176.870 0.188 0.000 1.057 214 L CA -0.870 54.041 54.840 0.119 0.000 0.803 214 L CB 1.210 43.308 42.059 0.065 0.000 1.207 214 L HN 0.575 nan 8.230 nan 0.000 0.445 215 Y N 0.319 120.658 120.300 0.065 0.000 2.316 215 Y HA 0.454 5.003 4.550 -0.002 0.000 0.331 215 Y C 0.678 176.577 175.900 -0.001 0.000 1.083 215 Y CA -0.628 57.508 58.100 0.061 0.000 1.206 215 Y CB 1.557 40.052 38.460 0.057 0.000 1.195 215 Y HN 0.554 nan 8.280 nan 0.000 0.497 216 G N 3.981 112.380 108.800 -0.669 0.000 4.144 216 G HA2 0.363 4.322 3.960 -0.002 0.000 0.297 216 G HA3 0.363 4.322 3.960 -0.002 0.000 0.297 216 G C 0.320 174.762 174.900 -0.763 0.000 1.090 216 G CA 0.107 44.882 45.100 -0.542 0.000 0.870 216 G HN 1.037 nan 8.290 nan 0.000 0.532 217 G N 0.127 108.086 108.800 -1.400 0.000 2.574 217 G HA2 0.385 4.344 3.960 -0.002 0.000 0.248 217 G HA3 0.385 4.344 3.960 -0.002 0.000 0.248 217 G C 0.211 174.903 174.900 -0.346 0.000 1.422 217 G CA -0.144 44.460 45.100 -0.827 0.000 1.051 217 G HN 0.302 nan 8.290 nan 0.000 0.560 218 S N -0.921 114.709 115.700 -0.117 0.000 2.466 218 S HA 0.343 4.812 4.470 -0.002 0.000 0.286 218 S C -0.282 174.378 174.600 0.101 0.000 1.221 218 S CA -0.475 57.716 58.200 -0.015 0.000 1.091 218 S CB -0.314 62.869 63.200 -0.028 0.000 0.956 218 S HN 0.403 nan 8.310 nan 0.000 0.501 219 V N 6.744 126.705 119.914 0.079 0.000 2.487 219 V HA 0.576 4.695 4.120 -0.002 0.000 0.298 219 V C -0.301 175.829 176.094 0.059 0.000 1.028 219 V CA -0.844 61.519 62.300 0.104 0.000 0.860 219 V CB 1.535 33.436 31.823 0.130 0.000 0.991 219 V HN 1.028 nan 8.190 nan 0.000 0.427 220 N N 3.375 122.093 118.700 0.031 0.000 2.972 220 N HA 0.625 5.364 4.740 -0.002 0.000 0.262 220 N C 0.476 175.969 175.510 -0.029 0.000 1.478 220 N CA -0.232 52.817 53.050 -0.001 0.000 0.841 220 N CB 1.437 39.912 38.487 -0.021 0.000 1.512 220 N HN 0.446 nan 8.380 nan 0.000 0.548 221 A N -0.334 122.446 122.820 -0.067 0.000 2.070 221 A HA -0.087 4.232 4.320 -0.002 0.000 0.220 221 A C 1.548 179.094 177.584 -0.064 0.000 1.159 221 A CA 1.115 53.105 52.037 -0.077 0.000 0.656 221 A CB -0.628 18.301 19.000 -0.118 0.000 0.800 221 A HN 0.635 nan 8.150 nan 0.000 0.453 222 K N -0.252 120.113 120.400 -0.058 0.000 2.228 222 K HA -0.099 4.220 4.320 -0.002 0.000 0.202 222 K C 1.051 177.628 176.600 -0.039 0.000 1.051 222 K CA 1.377 57.636 56.287 -0.047 0.000 0.960 222 K CB -0.057 32.417 32.500 -0.044 0.000 0.743 222 K HN 0.731 nan 8.250 nan 0.000 0.458 223 N N -0.674 118.006 118.700 -0.033 0.000 2.181 223 N HA -0.062 4.677 4.740 -0.002 0.000 0.207 223 N C 1.275 176.763 175.510 -0.037 0.000 1.182 223 N CA -0.050 52.979 53.050 -0.035 0.000 0.893 223 N CB -0.070 38.399 38.487 -0.030 0.000 1.032 223 N HN -0.135 nan 8.380 nan 0.000 0.513 224 V N 0.664 120.561 119.914 -0.028 0.000 2.407 224 V HA 0.009 4.128 4.120 -0.002 0.000 0.248 224 V C 2.008 178.080 176.094 -0.037 0.000 1.055 224 V CA 2.288 64.574 62.300 -0.023 0.000 1.049 224 V CB -0.980 30.829 31.823 -0.024 0.000 0.662 224 V HN 0.432 nan 8.190 nan 0.000 0.455 225 G N -0.821 107.953 108.800 -0.042 0.000 2.418 225 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 225 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 225 G C 1.275 176.151 174.900 -0.039 0.000 1.158 225 G CA 0.946 46.023 45.100 -0.040 0.000 0.771 225 G HN 0.558 nan 8.290 nan 0.000 0.545 226 D N 0.599 120.970 120.400 -0.047 0.000 2.117 226 D HA -0.048 4.591 4.640 -0.002 0.000 0.198 226 D C 2.545 178.803 176.300 -0.071 0.000 0.982 226 D CA 0.411 54.379 54.000 -0.053 0.000 0.828 226 D CB -0.124 40.642 40.800 -0.057 0.000 0.967 226 D HN 0.364 nan 8.370 nan 0.000 0.464 227 I N 0.978 121.491 120.570 -0.094 0.000 2.142 227 I HA -0.223 3.946 4.170 -0.002 0.000 0.240 227 I C 2.506 178.585 176.117 -0.064 0.000 1.078 227 I CA 0.941 62.161 61.300 -0.133 0.000 1.343 227 I CB -0.277 37.619 38.000 -0.174 0.000 1.046 227 I HN -0.045 nan 8.210 nan 0.000 0.405 228 V N -1.030 118.865 119.914 -0.032 0.000 2.970 228 V HA 0.002 4.121 4.120 -0.002 0.000 0.260 228 V C 2.334 178.421 176.094 -0.011 0.000 1.100 228 V CA 1.314 63.608 62.300 -0.010 0.000 1.122 228 V CB -1.001 30.819 31.823 -0.006 0.000 0.721 228 V HN 0.317 nan 8.190 nan 0.000 0.483 229 A N -0.482 122.326 122.820 -0.021 0.000 2.066 229 A HA 0.029 4.348 4.320 -0.002 0.000 0.218 229 A C 1.496 179.073 177.584 -0.012 0.000 1.157 229 A CA 0.593 52.621 52.037 -0.015 0.000 0.670 229 A CB -0.402 18.586 19.000 -0.020 0.000 0.804 229 A HN 0.643 nan 8.150 nan 0.000 0.453 230 Q N 0.734 120.524 119.800 -0.017 0.000 2.392 230 Q HA 0.064 4.403 4.340 -0.002 0.000 0.262 230 Q C 0.079 176.079 176.000 0.001 0.000 1.003 230 Q CA -0.100 55.697 55.803 -0.011 0.000 0.888 230 Q CB 0.405 29.132 28.738 -0.018 0.000 1.260 230 Q HN 0.362 nan 8.270 nan 0.000 0.435 231 D N 0.985 121.387 120.400 0.003 0.000 2.133 231 D HA -0.150 4.488 4.640 -0.002 0.000 0.195 231 D C 0.243 176.551 176.300 0.014 0.000 0.997 231 D CA 1.450 55.454 54.000 0.007 0.000 0.840 231 D CB 0.288 41.092 40.800 0.006 0.000 0.947 231 D HN 0.496 nan 8.370 nan 0.000 0.452 232 D N -0.153 120.257 120.400 0.017 0.000 2.440 232 D HA 0.080 4.719 4.640 -0.002 0.000 0.216 232 D C -0.303 176.021 176.300 0.040 0.000 1.150 232 D CA 0.025 54.040 54.000 0.025 0.000 0.832 232 D CB 1.757 42.569 40.800 0.020 0.000 0.992 232 D HN -0.022 nan 8.370 nan 0.000 0.502 233 V N 1.799 121.737 119.914 0.040 0.000 2.398 233 V HA 0.162 4.281 4.120 -0.002 0.000 0.286 233 V C 0.448 176.573 176.094 0.051 0.000 1.026 233 V CA -0.418 61.918 62.300 0.060 0.000 0.868 233 V CB 2.176 34.030 31.823 0.052 0.000 0.982 233 V HN -0.055 nan 8.190 nan 0.000 0.443 234 D N 3.501 123.938 120.400 0.062 0.000 2.462 234 D HA 0.439 5.078 4.640 -0.002 0.000 0.221 234 D C 0.749 177.079 176.300 0.049 0.000 1.173 234 D CA 0.856 54.886 54.000 0.051 0.000 0.831 234 D CB 1.528 42.359 40.800 0.052 0.000 1.001 234 D HN 0.815 nan 8.370 nan 0.000 0.499 235 G N -0.455 108.382 108.800 0.060 0.000 2.302 235 G HA2 0.362 4.321 3.960 -0.002 0.000 0.264 235 G HA3 0.362 4.321 3.960 -0.002 0.000 0.264 235 G C -0.981 173.974 174.900 0.092 0.000 1.335 235 G CA -0.346 44.786 45.100 0.054 0.000 0.982 235 G HN 0.289 nan 8.290 nan 0.000 0.473 236 G N -1.275 107.570 108.800 0.075 0.000 2.682 236 G HA2 0.682 4.641 3.960 -0.002 0.000 0.300 236 G HA3 0.682 4.641 3.960 -0.002 0.000 0.300 236 G C -1.684 173.253 174.900 0.062 0.000 1.391 236 G CA -0.499 44.660 45.100 0.098 0.000 0.990 236 G HN 1.325 nan 8.290 nan 0.000 0.501 237 L N 2.944 124.186 121.223 0.031 0.000 2.287 237 L HA 0.564 4.903 4.340 -0.002 0.000 0.280 237 L C -0.245 176.644 176.870 0.032 0.000 1.055 237 L CA -0.598 54.255 54.840 0.022 0.000 0.863 237 L CB 0.983 43.036 42.059 -0.010 0.000 1.245 237 L HN 0.236 nan 8.230 nan 0.000 0.432 238 V N 5.314 125.288 119.914 0.101 0.000 2.509 238 V HA 0.582 4.701 4.120 -0.002 0.000 0.284 238 V C 1.059 177.208 176.094 0.092 0.000 1.047 238 V CA 0.198 62.571 62.300 0.121 0.000 0.952 238 V CB 0.882 32.855 31.823 0.250 0.000 0.988 238 V HN 0.837 nan 8.190 nan 0.000 0.469 239 G N 3.024 111.859 108.800 0.059 0.000 3.287 239 G HA2 0.276 4.235 3.960 -0.002 0.000 0.172 239 G HA3 0.276 4.235 3.960 -0.002 0.000 0.172 239 G C 1.371 176.294 174.900 0.038 0.000 1.922 239 G CA 0.433 45.559 45.100 0.042 0.000 0.952 239 G HN 0.916 nan 8.290 nan 0.000 0.520 240 G N 0.526 109.338 108.800 0.021 0.000 2.462 240 G HA2 0.073 4.031 3.960 -0.002 0.000 0.220 240 G HA3 0.073 4.031 3.960 -0.002 0.000 0.220 240 G C 1.896 176.808 174.900 0.020 0.000 1.121 240 G CA 1.639 46.742 45.100 0.006 0.000 0.758 240 G HN 0.809 nan 8.290 nan 0.000 0.559 241 A N 1.209 124.071 122.820 0.069 0.000 2.125 241 A HA 0.032 4.351 4.320 -0.002 0.000 0.219 241 A C 2.626 180.291 177.584 0.135 0.000 1.156 241 A CA 2.088 54.205 52.037 0.132 0.000 0.671 241 A CB -0.527 18.567 19.000 0.156 0.000 0.794 241 A HN 0.734 nan 8.150 nan 0.000 0.459 242 S N -0.257 115.472 115.700 0.048 0.000 2.474 242 S HA 0.005 4.474 4.470 -0.002 0.000 0.235 242 S C 1.495 175.876 174.600 -0.364 0.000 0.997 242 S CA 1.090 59.179 58.200 -0.184 0.000 0.949 242 S CB -0.544 62.553 63.200 -0.172 0.000 0.766 242 S HN 0.495 nan 8.310 nan 0.000 0.517 243 L N 0.866 121.920 121.223 -0.282 0.000 2.558 243 L HA 0.294 4.633 4.340 -0.002 0.000 0.225 243 L C 0.630 177.318 176.870 -0.304 0.000 1.128 243 L CA 0.238 54.829 54.840 -0.414 0.000 0.868 243 L CB -0.172 41.701 42.059 -0.310 0.000 1.006 243 L HN 0.315 nan 8.230 nan 0.000 0.454 244 D N 0.139 120.432 120.400 -0.178 0.000 2.414 244 D HA 0.171 4.810 4.640 -0.002 0.000 0.232 244 D C 0.938 177.196 176.300 -0.071 0.000 1.070 244 D CA -0.109 53.782 54.000 -0.183 0.000 0.839 244 D CB 2.292 42.919 40.800 -0.287 0.000 1.079 244 D HN 0.040 nan 8.370 nan 0.000 0.521 245 G N 3.390 112.150 108.800 -0.068 0.000 2.418 245 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 245 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 245 G C 1.190 176.161 174.900 0.119 0.000 1.158 245 G CA 0.600 45.737 45.100 0.060 0.000 0.771 245 G HN 0.579 nan 8.290 nan 0.000 0.545 246 E N -0.209 120.014 120.200 0.039 0.000 2.072 246 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 246 E C 2.149 178.854 176.600 0.175 0.000 0.985 246 E CA 0.856 57.309 56.400 0.088 0.000 0.801 246 E CB -0.264 29.470 29.700 0.056 0.000 0.750 246 E HN 0.682 nan 8.360 nan 0.000 0.452 247 H N -0.770 118.339 119.070 0.065 0.000 2.321 247 H HA -0.127 4.428 4.556 -0.002 0.000 0.300 247 H C 2.024 177.405 175.328 0.089 0.000 1.087 247 H CA 0.903 56.985 56.048 0.056 0.000 1.319 247 H CB -0.061 29.732 29.762 0.051 0.000 1.379 247 H HN 0.115 nan 8.280 nan 0.000 0.501 248 F N 1.700 121.717 119.950 0.113 0.000 2.134 248 F HA -0.170 4.356 4.527 -0.002 0.000 0.299 248 F C 2.533 178.351 175.800 0.030 0.000 1.097 248 F CA 1.046 59.085 58.000 0.066 0.000 1.264 248 F CB -0.547 38.495 39.000 0.070 0.000 1.001 248 F HN 0.078 nan 8.300 nan 0.000 0.479 249 A N -0.599 122.232 122.820 0.018 0.000 1.908 249 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 249 A C 2.214 179.672 177.584 -0.209 0.000 1.181 249 A CA 2.382 54.349 52.037 -0.117 0.000 0.627 249 A CB -1.467 17.538 19.000 0.010 0.000 0.818 249 A HN 0.438 nan 8.150 nan 0.000 0.445 250 T N 0.663 115.151 114.554 -0.110 0.000 2.746 250 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 250 T C 1.799 176.385 174.700 -0.191 0.000 1.039 250 T CA 1.505 63.523 62.100 -0.136 0.000 1.142 250 T CB -0.447 68.392 68.868 -0.049 0.000 0.866 250 T HN 0.407 nan 8.240 nan 0.000 0.444 251 L N 0.841 121.958 121.223 -0.176 0.000 2.012 251 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 251 L C 3.109 179.818 176.870 -0.269 0.000 1.073 251 L CA 1.471 56.196 54.840 -0.192 0.000 0.748 251 L CB -0.850 41.115 42.059 -0.156 0.000 0.891 251 L HN 0.249 nan 8.230 nan 0.000 0.431 252 A N 0.109 122.692 122.820 -0.395 0.000 1.902 252 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 252 A C 2.557 179.896 177.584 -0.409 0.000 1.181 252 A CA 1.830 53.631 52.037 -0.392 0.000 0.623 252 A CB -0.731 17.991 19.000 -0.464 0.000 0.818 252 A HN 0.417 nan 8.150 nan 0.000 0.443 253 A N -0.076 122.407 122.820 -0.561 0.000 1.902 253 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 253 A C 2.123 179.434 177.584 -0.456 0.000 1.181 253 A CA 1.569 53.056 52.037 -0.917 0.000 0.623 253 A CB -0.612 17.789 19.000 -0.999 0.000 0.818 253 A HN 0.516 nan 8.150 nan 0.000 0.443 254 I N -0.272 120.130 120.570 -0.280 0.000 2.202 254 I HA -0.251 3.917 4.170 -0.002 0.000 0.242 254 I C 2.927 178.981 176.117 -0.105 0.000 1.091 254 I CA 1.065 62.277 61.300 -0.147 0.000 1.368 254 I CB -0.380 37.551 38.000 -0.115 0.000 1.058 254 I HN 0.334 nan 8.210 nan 0.000 0.410 255 A N 0.680 123.428 122.820 -0.121 0.000 2.019 255 A HA -0.108 4.211 4.320 -0.002 0.000 0.219 255 A C 2.417 179.974 177.584 -0.044 0.000 1.164 255 A CA 1.777 53.768 52.037 -0.076 0.000 0.644 255 A CB -0.638 18.312 19.000 -0.084 0.000 0.805 255 A HN 0.458 nan 8.150 nan 0.000 0.449 256 A N -1.736 121.054 122.820 -0.050 0.000 2.123 256 A HA 0.476 4.795 4.320 -0.002 0.000 0.214 256 A C 1.336 178.968 177.584 0.080 0.000 1.152 256 A CA 1.428 53.490 52.037 0.042 0.000 0.728 256 A CB -0.594 18.497 19.000 0.153 0.000 0.814 256 A HN 1.993 nan 8.150 nan 0.000 0.464 257 G N 0.000 108.832 108.800 0.054 0.000 5.446 257 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 257 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 257 G CA 0.000 45.138 45.100 0.063 0.000 0.502 257 G HN 0.000 nan 8.290 nan 0.000 0.925