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 2pfk_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIKKIGVLTS GGDAPGMNAA IRGVVRSALT EGLEVMGIYD GYLGLYEDRM DATA SEQUENCE VQLDRYSVSD MINRGGTFLG SARFPEFRDE NIRAVAIENL KKRGIDALVV DATA SEQUENCE IGGDGSYMGA MRLTEMGFPC IGLPGTIDND IKGTDYTIGF FTALSTVVEA DATA SEQUENCE IDRLRDTSSS HQRISVVEVM GRYCGDLTLA AAIAGGCEFV VVPEVEFSRE DATA SEQUENCE DLVNEIKAGI AKGKKHAIVA ITEHMCDVDE LAHFIEKETG RETRATVLGH DATA SEQUENCE IQRGGSPVPY DRILASRMGA YAIDLLLAGY GGRCVGIQNE QLVHHDIIDA DATA SEQUENCE I 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.003 0.000 1.140 0 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 1 I N 2.702 123.271 120.570 -0.002 0.000 2.371 1 I HA 0.226 4.396 4.170 0.001 0.000 0.290 1 I C 0.803 176.926 176.117 0.010 0.000 1.028 1 I CA 0.006 61.311 61.300 0.009 0.000 1.345 1 I CB 0.675 38.680 38.000 0.007 0.000 1.407 1 I HN 0.535 nan 8.210 nan 0.000 0.501 2 K N 4.450 124.860 120.400 0.017 0.000 2.403 2 K HA 0.269 4.589 4.320 0.001 0.000 0.199 2 K C 0.339 176.949 176.600 0.016 0.000 1.199 2 K CA 0.415 56.711 56.287 0.015 0.000 0.924 2 K CB 0.942 33.451 32.500 0.015 0.000 1.137 2 K HN 0.417 nan 8.250 nan 0.000 0.510 3 K N 1.821 122.234 120.400 0.023 0.000 2.507 3 K HA 0.371 4.692 4.320 0.001 0.000 0.252 3 K C -0.628 175.987 176.600 0.024 0.000 0.943 3 K CA -0.370 55.929 56.287 0.020 0.000 0.808 3 K CB 1.973 34.485 32.500 0.021 0.000 1.142 3 K HN 0.030 nan 8.250 nan 0.000 0.426 4 I N -0.731 119.847 120.570 0.014 0.000 2.822 4 I HA 0.731 4.901 4.170 0.001 0.000 0.312 4 I C -0.115 175.999 176.117 -0.006 0.000 1.011 4 I CA -0.602 60.706 61.300 0.013 0.000 1.105 4 I CB 1.896 39.902 38.000 0.010 0.000 1.291 4 I HN 0.580 nan 8.210 nan 0.000 0.474 5 G N 2.378 111.169 108.800 -0.015 0.000 2.453 5 G HA2 0.584 4.544 3.960 0.001 0.000 0.323 5 G HA3 0.584 4.544 3.960 0.001 0.000 0.323 5 G C -1.514 173.353 174.900 -0.055 0.000 1.198 5 G CA -0.670 44.403 45.100 -0.045 0.000 0.959 5 G HN 0.657 nan 8.290 nan 0.000 0.482 6 V N 2.088 121.947 119.914 -0.092 0.000 2.841 6 V HA 0.843 4.964 4.120 0.001 0.000 0.310 6 V C -1.147 174.845 176.094 -0.169 0.000 1.090 6 V CA -0.658 61.579 62.300 -0.105 0.000 0.930 6 V CB 1.732 33.507 31.823 -0.081 0.000 1.014 6 V HN 1.147 nan 8.190 nan 0.000 0.425 7 L N 3.492 124.609 121.223 -0.177 0.000 2.469 7 L HA 1.011 5.351 4.340 0.001 0.000 0.256 7 L C -0.517 176.222 176.870 -0.219 0.000 1.006 7 L CA -0.291 54.407 54.840 -0.237 0.000 0.832 7 L CB 2.163 44.051 42.059 -0.285 0.000 1.421 7 L HN 0.733 nan 8.230 nan 0.000 0.410 8 T N -1.354 113.063 114.554 -0.229 0.000 2.809 8 T HA 0.793 5.143 4.350 0.001 0.000 0.284 8 T C -0.345 174.239 174.700 -0.193 0.000 0.992 8 T CA -0.483 61.513 62.100 -0.172 0.000 0.957 8 T CB 1.224 70.011 68.868 -0.136 0.000 0.942 8 T HN 0.826 nan 8.240 nan 0.000 0.439 9 S N 1.665 117.263 115.700 -0.170 0.000 2.568 9 S HA 0.914 5.385 4.470 0.001 0.000 0.293 9 S C 0.349 174.918 174.600 -0.052 0.000 1.089 9 S CA 0.634 58.741 58.200 -0.154 0.000 0.945 9 S CB 0.939 63.969 63.200 -0.284 0.000 1.077 9 S HN 1.986 nan 8.310 nan 0.000 0.485 10 G N 1.301 110.094 108.800 -0.013 0.000 2.757 10 G HA2 0.150 4.110 3.960 0.001 0.000 0.638 10 G HA3 0.150 4.110 3.960 0.001 0.000 0.638 10 G C 0.203 175.114 174.900 0.018 0.000 1.344 10 G CA -0.416 44.694 45.100 0.017 0.000 0.855 10 G HN 1.316 nan 8.290 nan 0.000 0.537 11 G N 0.394 109.216 108.800 0.036 0.000 2.321 11 G HA2 0.478 4.439 3.960 0.001 0.000 0.237 11 G HA3 0.478 4.439 3.960 0.001 0.000 0.237 11 G C 0.532 175.454 174.900 0.037 0.000 1.282 11 G CA 0.954 46.082 45.100 0.047 0.000 0.886 11 G HN 1.268 nan 8.290 nan 0.000 0.528 12 D N 0.461 120.881 120.400 0.034 0.000 2.368 12 D HA 0.442 5.083 4.640 0.001 0.000 0.240 12 D C 0.012 176.340 176.300 0.048 0.000 1.169 12 D CA 0.187 54.205 54.000 0.031 0.000 0.906 12 D CB 1.472 42.286 40.800 0.023 0.000 1.187 12 D HN 0.594 nan 8.370 nan 0.000 0.435 13 A N 1.517 124.367 122.820 0.050 0.000 2.455 13 A HA 0.573 4.894 4.320 0.001 0.000 0.300 13 A C -2.857 174.768 177.584 0.068 0.000 1.040 13 A CA -1.628 50.447 52.037 0.064 0.000 0.697 13 A CB 1.714 20.761 19.000 0.077 0.000 1.265 13 A HN 0.405 nan 8.150 nan 0.000 0.407 14 P HA 0.357 nan 4.420 nan 0.000 0.265 14 P C 1.008 178.362 177.300 0.090 0.000 1.222 14 P CA 1.804 64.946 63.100 0.071 0.000 0.767 14 P CB 0.746 32.482 31.700 0.061 0.000 0.801 15 G N 2.929 111.781 108.800 0.087 0.000 2.336 15 G HA2 -0.258 3.703 3.960 0.001 0.000 0.194 15 G HA3 -0.258 3.703 3.960 0.001 0.000 0.194 15 G C 1.052 176.005 174.900 0.089 0.000 0.999 15 G CA 0.126 45.283 45.100 0.095 0.000 0.669 15 G HN 0.404 nan 8.290 nan 0.000 0.482 16 M N 0.679 120.327 119.600 0.080 0.000 2.149 16 M HA -0.061 4.419 4.480 0.001 0.000 0.261 16 M C 2.331 178.678 176.300 0.078 0.000 1.064 16 M CA 1.798 57.136 55.300 0.063 0.000 1.102 16 M CB -0.424 32.197 32.600 0.035 0.000 1.369 16 M HN 0.259 nan 8.290 nan 0.000 0.408 17 N N 0.671 119.440 118.700 0.114 0.000 2.188 17 N HA -0.060 4.681 4.740 0.001 0.000 0.184 17 N C 1.730 177.328 175.510 0.145 0.000 1.018 17 N CA 1.593 54.755 53.050 0.187 0.000 0.858 17 N CB -0.321 38.300 38.487 0.222 0.000 0.989 17 N HN 0.340 nan 8.380 nan 0.000 0.426 18 A N 0.951 123.831 122.820 0.100 0.000 1.930 18 A HA 0.067 4.388 4.320 0.001 0.000 0.217 18 A C 2.358 179.987 177.584 0.075 0.000 1.175 18 A CA 1.714 53.798 52.037 0.077 0.000 0.627 18 A CB -0.595 18.442 19.000 0.062 0.000 0.815 18 A HN 0.310 nan 8.150 nan 0.000 0.443 19 A N 0.229 123.096 122.820 0.078 0.000 1.855 19 A HA -0.053 4.268 4.320 0.001 0.000 0.215 19 A C 2.083 179.706 177.584 0.066 0.000 1.191 19 A CA 1.432 53.511 52.037 0.070 0.000 0.613 19 A CB -0.651 18.391 19.000 0.070 0.000 0.829 19 A HN 0.470 nan 8.150 nan 0.000 0.442 20 I N -0.829 119.784 120.570 0.072 0.000 2.248 20 I HA -0.287 3.883 4.170 0.001 0.000 0.248 20 I C 2.739 178.923 176.117 0.112 0.000 1.107 20 I CA 1.774 63.120 61.300 0.077 0.000 1.373 20 I CB -0.364 37.686 38.000 0.083 0.000 1.055 20 I HN 0.383 nan 8.210 nan 0.000 0.418 21 R N 1.142 121.715 120.500 0.122 0.000 2.075 21 R HA -0.118 4.223 4.340 0.001 0.000 0.232 21 R C 2.364 178.699 176.300 0.059 0.000 1.126 21 R CA 1.531 57.684 56.100 0.089 0.000 0.963 21 R CB -0.463 29.879 30.300 0.071 0.000 0.858 21 R HN 0.407 nan 8.270 nan 0.000 0.435 22 G N 0.242 109.075 108.800 0.055 0.000 2.418 22 G HA2 -0.209 3.752 3.960 0.001 0.000 0.217 22 G HA3 -0.209 3.752 3.960 0.001 0.000 0.217 22 G C 1.412 176.338 174.900 0.043 0.000 1.158 22 G CA 0.903 46.030 45.100 0.045 0.000 0.771 22 G HN 0.207 nan 8.290 nan 0.000 0.545 23 V N 0.531 120.471 119.914 0.044 0.000 2.237 23 V HA -0.193 3.927 4.120 0.001 0.000 0.245 23 V C 3.024 179.135 176.094 0.029 0.000 1.046 23 V CA 1.661 63.981 62.300 0.033 0.000 1.007 23 V CB -0.714 31.125 31.823 0.025 0.000 0.638 23 V HN 0.240 nan 8.190 nan 0.000 0.445 24 V N -0.166 119.771 119.914 0.038 0.000 2.255 24 V HA -0.312 3.808 4.120 0.001 0.000 0.247 24 V C 2.606 178.717 176.094 0.028 0.000 1.051 24 V CA 2.377 64.699 62.300 0.037 0.000 1.018 24 V CB -0.808 31.050 31.823 0.059 0.000 0.641 24 V HN 0.458 nan 8.190 nan 0.000 0.445 25 R N -0.308 120.209 120.500 0.029 0.000 2.081 25 R HA -0.129 4.212 4.340 0.001 0.000 0.235 25 R C 2.606 178.917 176.300 0.018 0.000 1.131 25 R CA 1.713 57.825 56.100 0.021 0.000 0.960 25 R CB -0.446 29.866 30.300 0.020 0.000 0.856 25 R HN 0.461 nan 8.270 nan 0.000 0.436 26 S N 0.517 116.229 115.700 0.021 0.000 2.355 26 S HA -0.124 4.346 4.470 0.001 0.000 0.222 26 S C 2.060 176.668 174.600 0.014 0.000 1.031 26 S CA 1.176 59.387 58.200 0.019 0.000 0.993 26 S CB -0.214 63.000 63.200 0.024 0.000 0.859 26 S HN 0.482 nan 8.310 nan 0.000 0.453 27 A N 1.711 124.539 122.820 0.014 0.000 1.865 27 A HA -0.089 4.231 4.320 0.001 0.000 0.217 27 A C 2.038 179.628 177.584 0.009 0.000 1.191 27 A CA 1.410 53.453 52.037 0.010 0.000 0.623 27 A CB -0.915 18.090 19.000 0.010 0.000 0.826 27 A HN 0.369 nan 8.150 nan 0.000 0.444 28 L N -0.131 121.099 121.223 0.010 0.000 2.043 28 L HA -0.156 4.185 4.340 0.001 0.000 0.212 28 L C 2.673 179.547 176.870 0.007 0.000 1.075 28 L CA 2.405 57.250 54.840 0.009 0.000 0.752 28 L CB -1.502 40.563 42.059 0.009 0.000 0.891 28 L HN 0.384 nan 8.230 nan 0.000 0.432 29 T N -0.995 113.564 114.554 0.008 0.000 2.881 29 T HA -0.114 4.237 4.350 0.001 0.000 0.270 29 T C 1.366 176.070 174.700 0.006 0.000 1.068 29 T CA 0.985 63.089 62.100 0.007 0.000 1.131 29 T CB -0.056 68.817 68.868 0.009 0.000 0.871 29 T HN 0.243 nan 8.240 nan 0.000 0.479 30 E N -0.148 120.055 120.200 0.006 0.000 2.476 30 E HA 0.273 4.624 4.350 0.001 0.000 0.196 30 E C 1.489 178.091 176.600 0.004 0.000 1.029 30 E CA 0.171 56.574 56.400 0.004 0.000 0.896 30 E CB 0.123 29.826 29.700 0.004 0.000 1.012 30 E HN 0.494 nan 8.360 nan 0.000 0.475 31 G N 1.330 110.132 108.800 0.004 0.000 2.162 31 G HA2 -0.304 3.657 3.960 0.001 0.000 0.260 31 G HA3 -0.304 3.657 3.960 0.001 0.000 0.260 31 G C 0.310 175.213 174.900 0.005 0.000 0.976 31 G CA 0.467 45.569 45.100 0.004 0.000 0.655 31 G HN 0.251 nan 8.290 nan 0.000 0.533 32 L N 0.055 121.281 121.223 0.005 0.000 2.418 32 L HA 0.546 4.887 4.340 0.001 0.000 0.265 32 L C 0.798 177.672 176.870 0.007 0.000 1.143 32 L CA -0.547 54.297 54.840 0.006 0.000 0.809 32 L CB 0.813 42.875 42.059 0.006 0.000 1.124 32 L HN 0.129 nan 8.230 nan 0.000 0.456 33 E N 0.887 121.091 120.200 0.007 0.000 2.216 33 E HA 0.443 4.793 4.350 0.001 0.000 0.279 33 E C -1.275 175.327 176.600 0.004 0.000 0.997 33 E CA -0.553 55.850 56.400 0.006 0.000 0.817 33 E CB 1.959 31.663 29.700 0.006 0.000 1.096 33 E HN 0.254 nan 8.360 nan 0.000 0.393 34 V N 3.939 123.854 119.914 0.002 0.000 2.555 34 V HA 0.428 4.549 4.120 0.001 0.000 0.302 34 V C -0.169 175.917 176.094 -0.014 0.000 1.038 34 V CA -0.859 61.440 62.300 -0.003 0.000 0.887 34 V CB 1.633 33.458 31.823 0.004 0.000 0.991 34 V HN 0.662 nan 8.190 nan 0.000 0.434 35 M N 3.351 122.932 119.600 -0.032 0.000 2.253 35 M HA 0.510 4.991 4.480 0.001 0.000 0.314 35 M C 0.253 176.490 176.300 -0.104 0.000 1.019 35 M CA -0.192 55.073 55.300 -0.059 0.000 0.932 35 M CB 1.705 34.272 32.600 -0.055 0.000 1.606 35 M HN 0.844 nan 8.290 nan 0.000 0.430 36 G N 4.230 112.936 108.800 -0.156 0.000 2.332 36 G HA2 0.703 4.663 3.960 0.001 0.000 0.310 36 G HA3 0.703 4.663 3.960 0.001 0.000 0.310 36 G C -0.580 174.088 174.900 -0.387 0.000 1.123 36 G CA -0.473 44.467 45.100 -0.267 0.000 0.873 36 G HN 0.692 nan 8.290 nan 0.000 0.460 37 I N 1.837 122.189 120.570 -0.362 0.000 2.378 37 I HA 0.240 4.410 4.170 0.001 0.000 0.291 37 I C -0.691 175.224 176.117 -0.338 0.000 0.992 37 I CA -0.870 60.241 61.300 -0.314 0.000 1.154 37 I CB 1.416 39.304 38.000 -0.187 0.000 1.315 37 I HN 0.333 nan 8.210 nan 0.000 0.448 38 Y N 3.770 123.996 120.300 -0.123 0.000 2.304 38 Y HA 0.090 4.641 4.550 0.001 0.000 0.327 38 Y C 0.913 176.730 175.900 -0.139 0.000 1.209 38 Y CA -0.281 57.743 58.100 -0.126 0.000 1.299 38 Y CB 0.311 38.719 38.460 -0.087 0.000 1.249 38 Y HN 0.601 nan 8.280 nan 0.000 0.519 39 D N 1.333 121.772 120.400 0.064 0.000 2.708 39 D HA -0.203 4.438 4.640 0.001 0.000 0.236 39 D C 1.047 177.286 176.300 -0.101 0.000 1.146 39 D CA 1.487 55.470 54.000 -0.028 0.000 0.662 39 D CB -1.073 39.711 40.800 -0.027 0.000 1.059 39 D HN 1.029 nan 8.370 nan 0.000 0.428 40 G N -0.054 108.649 108.800 -0.163 0.000 2.611 40 G HA2 -0.452 3.509 3.960 0.001 0.000 0.301 40 G HA3 -0.452 3.509 3.960 0.001 0.000 0.301 40 G C 0.784 175.505 174.900 -0.298 0.000 1.233 40 G CA 0.542 45.466 45.100 -0.294 0.000 0.993 40 G HN 0.287 nan 8.290 nan 0.000 0.553 41 Y N 0.087 120.268 120.300 -0.198 0.000 2.293 41 Y HA 0.094 4.645 4.550 0.001 0.000 0.291 41 Y C 2.863 178.583 175.900 -0.300 0.000 1.137 41 Y CA 1.442 59.365 58.100 -0.294 0.000 1.202 41 Y CB -0.697 37.441 38.460 -0.538 0.000 0.990 41 Y HN 0.447 nan 8.280 nan 0.000 0.537 42 L N 0.275 121.303 121.223 -0.326 0.000 1.989 42 L HA -0.118 4.222 4.340 0.001 0.000 0.211 42 L C 2.368 179.022 176.870 -0.360 0.000 1.071 42 L CA 2.347 56.722 54.840 -0.774 0.000 0.749 42 L CB -1.411 40.354 42.059 -0.490 0.000 0.890 42 L HN 0.217 nan 8.230 nan 0.000 0.431 43 G N -0.527 108.169 108.800 -0.173 0.000 2.442 43 G HA2 -0.281 3.679 3.960 0.001 0.000 0.219 43 G HA3 -0.281 3.679 3.960 0.001 0.000 0.219 43 G C 1.592 176.465 174.900 -0.045 0.000 1.141 43 G CA 0.965 46.022 45.100 -0.072 0.000 0.763 43 G HN 0.445 nan 8.290 nan 0.000 0.554 44 L N -0.360 120.850 121.223 -0.021 0.000 1.994 44 L HA -0.017 4.323 4.340 0.001 0.000 0.208 44 L C 2.472 179.410 176.870 0.113 0.000 1.071 44 L CA 1.836 56.705 54.840 0.049 0.000 0.745 44 L CB -1.063 41.064 42.059 0.113 0.000 0.892 44 L HN 0.328 nan 8.230 nan 0.000 0.431 45 Y N 1.220 121.546 120.300 0.042 0.000 2.097 45 Y HA -0.230 4.320 4.550 0.001 0.000 0.282 45 Y C 2.160 178.080 175.900 0.033 0.000 1.152 45 Y CA 2.279 60.443 58.100 0.108 0.000 1.136 45 Y CB -0.432 38.161 38.460 0.222 0.000 0.975 45 Y HN 0.442 nan 8.280 nan 0.000 0.498 46 E N 0.124 120.192 120.200 -0.221 0.000 2.485 46 E HA -0.067 4.283 4.350 0.001 0.000 0.194 46 E C 0.020 176.535 176.600 -0.141 0.000 1.098 46 E CA 0.661 56.907 56.400 -0.257 0.000 0.878 46 E CB -0.257 29.351 29.700 -0.152 0.000 0.939 46 E HN 0.380 nan 8.360 nan 0.000 0.503 47 D N 1.581 121.923 120.400 -0.097 0.000 2.701 47 D HA -0.207 4.434 4.640 0.001 0.000 0.235 47 D C -0.838 175.452 176.300 -0.016 0.000 1.155 47 D CA 0.695 54.664 54.000 -0.051 0.000 0.649 47 D CB -0.708 40.056 40.800 -0.060 0.000 1.050 47 D HN 0.187 nan 8.370 nan 0.000 0.425 48 R N 0.431 120.938 120.500 0.012 0.000 2.230 48 R HA 0.516 4.857 4.340 0.001 0.000 0.337 48 R C 0.382 176.762 176.300 0.134 0.000 1.063 48 R CA -0.030 56.132 56.100 0.104 0.000 0.935 48 R CB 0.664 31.033 30.300 0.116 0.000 1.121 48 R HN 0.265 nan 8.270 nan 0.000 0.486 49 M N 0.827 120.471 119.600 0.073 0.000 2.704 49 M HA 0.626 5.106 4.480 0.001 0.000 0.284 49 M C -1.159 175.103 176.300 -0.063 0.000 1.275 49 M CA -1.401 53.840 55.300 -0.098 0.000 0.811 49 M CB 2.114 34.654 32.600 -0.100 0.000 1.741 49 M HN 0.173 nan 8.290 nan 0.000 0.458 50 V N 0.864 120.675 119.914 -0.172 0.000 2.932 50 V HA 0.350 4.470 4.120 0.001 0.000 0.307 50 V C -1.581 174.481 176.094 -0.053 0.000 1.147 50 V CA -0.343 61.921 62.300 -0.060 0.000 0.951 50 V CB 2.520 34.322 31.823 -0.035 0.000 1.031 50 V HN 0.958 nan 8.190 nan 0.000 0.426 51 Q N 4.693 124.489 119.800 -0.006 0.000 2.293 51 Q HA 0.502 4.843 4.340 0.001 0.000 0.263 51 Q C -1.130 174.878 176.000 0.013 0.000 1.002 51 Q CA -0.042 55.759 55.803 -0.002 0.000 0.910 51 Q CB 0.962 29.704 28.738 0.005 0.000 1.185 51 Q HN 0.746 nan 8.270 nan 0.000 0.401 52 L N 3.934 125.166 121.223 0.015 0.000 2.357 52 L HA 0.498 4.838 4.340 0.001 0.000 0.273 52 L C -0.234 176.652 176.870 0.026 0.000 1.080 52 L CA -0.608 54.257 54.840 0.041 0.000 0.803 52 L CB 0.970 43.068 42.059 0.066 0.000 1.174 52 L HN 0.851 nan 8.230 nan 0.000 0.443 53 D N 0.154 120.567 120.400 0.022 0.000 2.652 53 D HA 0.281 4.922 4.640 0.001 0.000 0.285 53 D C 0.461 176.764 176.300 0.004 0.000 1.173 53 D CA -0.831 53.175 54.000 0.010 0.000 0.981 53 D CB 0.933 41.736 40.800 0.005 0.000 1.440 53 D HN 0.198 nan 8.370 nan 0.000 0.485 54 R N -1.064 119.435 120.500 -0.001 0.000 2.091 54 R HA -0.185 4.156 4.340 0.001 0.000 0.238 54 R C 2.163 178.451 176.300 -0.021 0.000 1.136 54 R CA 1.716 57.812 56.100 -0.006 0.000 0.959 54 R CB -0.705 29.592 30.300 -0.005 0.000 0.856 54 R HN 0.491 nan 8.270 nan 0.000 0.437 55 Y N 0.744 121.030 120.300 -0.024 0.000 2.224 55 Y HA -0.195 4.356 4.550 0.001 0.000 0.289 55 Y C 2.595 178.458 175.900 -0.061 0.000 1.146 55 Y CA 1.208 59.287 58.100 -0.036 0.000 1.182 55 Y CB -0.314 38.130 38.460 -0.026 0.000 0.983 55 Y HN 0.378 nan 8.280 nan 0.000 0.524 56 S N -0.119 115.545 115.700 -0.061 0.000 2.507 56 S HA -0.094 4.376 4.470 0.001 0.000 0.235 56 S C 1.304 175.778 174.600 -0.210 0.000 0.988 56 S CA 1.364 59.497 58.200 -0.113 0.000 0.944 56 S CB -0.769 62.403 63.200 -0.047 0.000 0.762 56 S HN 0.968 nan 8.310 nan 0.000 0.526 57 V N -0.869 118.964 119.914 -0.135 0.000 3.398 57 V HA 0.355 4.475 4.120 0.001 0.000 0.298 57 V C 1.892 177.935 176.094 -0.084 0.000 1.496 57 V CA 0.442 62.663 62.300 -0.132 0.000 1.044 57 V CB -0.527 31.291 31.823 -0.009 0.000 0.880 57 V HN 0.484 nan 8.190 nan 0.000 0.443 58 S N 0.338 115.994 115.700 -0.074 0.000 2.441 58 S HA -0.273 4.198 4.470 0.001 0.000 0.242 58 S C 1.389 175.960 174.600 -0.048 0.000 1.018 58 S CA 2.207 60.377 58.200 -0.050 0.000 0.988 58 S CB -0.404 62.768 63.200 -0.047 0.000 0.778 58 S HN 0.635 nan 8.310 nan 0.000 0.498 59 D N -0.649 119.711 120.400 -0.067 0.000 2.469 59 D HA 0.293 4.934 4.640 0.001 0.000 0.213 59 D C 1.331 177.598 176.300 -0.055 0.000 1.135 59 D CA 0.038 54.002 54.000 -0.059 0.000 0.834 59 D CB 0.104 40.856 40.800 -0.080 0.000 1.009 59 D HN 0.237 nan 8.370 nan 0.000 0.507 60 M N 0.200 119.763 119.600 -0.062 0.000 2.492 60 M HA 0.097 4.578 4.480 0.001 0.000 0.262 60 M C 2.048 178.359 176.300 0.019 0.000 1.090 60 M CA 0.333 55.617 55.300 -0.026 0.000 1.110 60 M CB -0.329 32.258 32.600 -0.022 0.000 1.407 60 M HN 0.149 nan 8.290 nan 0.000 0.470 61 I N 2.241 122.820 120.570 0.014 0.000 2.335 61 I HA -0.318 3.852 4.170 0.001 0.000 0.251 61 I C 1.768 177.902 176.117 0.027 0.000 1.129 61 I CA 1.475 62.790 61.300 0.025 0.000 1.402 61 I CB -0.078 37.930 38.000 0.014 0.000 1.069 61 I HN 0.418 nan 8.210 nan 0.000 0.424 62 N N 0.515 119.226 118.700 0.019 0.000 2.230 62 N HA -0.036 4.705 4.740 0.001 0.000 0.202 62 N C 0.568 176.094 175.510 0.026 0.000 1.119 62 N CA -0.190 52.873 53.050 0.021 0.000 0.851 62 N CB 0.003 38.497 38.487 0.011 0.000 0.990 62 N HN 0.153 nan 8.380 nan 0.000 0.497 63 R N 0.351 120.871 120.500 0.033 0.000 2.349 63 R HA 0.549 4.890 4.340 0.001 0.000 0.299 63 R C 0.511 176.847 176.300 0.060 0.000 1.027 63 R CA -0.249 55.876 56.100 0.042 0.000 0.958 63 R CB 0.956 31.280 30.300 0.041 0.000 1.047 63 R HN 0.203 nan 8.270 nan 0.000 0.468 64 G N 1.191 110.023 108.800 0.054 0.000 2.580 64 G HA2 0.474 4.435 3.960 0.001 0.000 0.278 64 G HA3 0.474 4.435 3.960 0.001 0.000 0.278 64 G C -0.048 174.893 174.900 0.068 0.000 1.212 64 G CA -0.150 44.984 45.100 0.057 0.000 0.939 64 G HN 0.868 nan 8.290 nan 0.000 0.513 65 G N -1.339 107.497 108.800 0.060 0.000 2.601 65 G HA2 0.141 4.101 3.960 0.001 0.000 0.261 65 G HA3 0.141 4.101 3.960 0.001 0.000 0.261 65 G C 0.267 175.209 174.900 0.069 0.000 1.289 65 G CA 0.749 45.882 45.100 0.056 0.000 0.920 65 G HN 1.826 nan 8.290 nan 0.000 0.571 66 T N -0.330 114.260 114.554 0.060 0.000 2.937 66 T HA 0.559 4.910 4.350 0.001 0.000 0.297 66 T C 1.118 175.860 174.700 0.070 0.000 0.991 66 T CA 0.546 62.666 62.100 0.034 0.000 0.990 66 T CB 0.614 69.455 68.868 -0.045 0.000 0.991 66 T HN 1.551 nan 8.240 nan 0.000 0.440 67 F N 4.612 124.583 119.950 0.036 0.000 2.293 67 F HA 0.195 4.723 4.527 0.001 0.000 0.300 67 F C 1.303 177.172 175.800 0.115 0.000 1.086 67 F CA 0.749 58.785 58.000 0.059 0.000 1.375 67 F CB -0.568 38.463 39.000 0.052 0.000 1.045 67 F HN 0.461 nan 8.300 nan 0.000 0.516 68 L N 0.748 121.733 121.223 -0.396 0.000 2.418 68 L HA 0.300 4.641 4.340 0.001 0.000 0.218 68 L C 1.330 178.223 176.870 0.039 0.000 1.125 68 L CA 0.413 55.126 54.840 -0.212 0.000 0.835 68 L CB -1.235 40.495 42.059 -0.549 0.000 0.953 68 L HN 0.506 nan 8.230 nan 0.000 0.454 69 G N 0.199 108.987 108.800 -0.020 0.000 2.787 69 G HA2 -0.197 3.763 3.960 0.001 0.000 0.685 69 G HA3 -0.197 3.763 3.960 0.001 0.000 0.685 69 G C -0.488 174.387 174.900 -0.043 0.000 1.437 69 G CA -0.186 44.911 45.100 -0.005 0.000 0.872 69 G HN 0.179 nan 8.290 nan 0.000 0.566 70 S N -0.344 115.334 115.700 -0.038 0.000 2.571 70 S HA 0.975 5.445 4.470 0.001 0.000 0.284 70 S C 0.113 174.697 174.600 -0.027 0.000 1.128 70 S CA 0.885 59.055 58.200 -0.049 0.000 0.970 70 S CB 1.331 64.504 63.200 -0.044 0.000 1.039 70 S HN 2.410 nan 8.310 nan 0.000 0.485 71 A N 2.928 125.733 122.820 -0.025 0.000 2.527 71 A HA 0.871 5.192 4.320 0.001 0.000 0.293 71 A C -0.659 176.961 177.584 0.060 0.000 1.117 71 A CA -0.831 51.212 52.037 0.011 0.000 0.723 71 A CB 1.699 20.694 19.000 -0.008 0.000 1.313 71 A HN 0.673 nan 8.150 nan 0.000 0.411 72 R N -0.207 120.352 120.500 0.099 0.000 2.265 72 R HA 0.638 4.979 4.340 0.001 0.000 0.319 72 R C -1.707 174.756 176.300 0.271 0.000 1.006 72 R CA -0.270 55.922 56.100 0.154 0.000 0.880 72 R CB 0.639 31.006 30.300 0.112 0.000 1.077 72 R HN 0.854 nan 8.270 nan 0.000 0.454 73 F N 5.579 125.575 119.950 0.077 0.000 3.065 73 F HA 0.420 4.948 4.527 0.001 0.000 0.383 73 F C -2.165 173.697 175.800 0.103 0.000 1.259 73 F CA -2.534 55.516 58.000 0.083 0.000 1.217 73 F CB 1.989 41.051 39.000 0.102 0.000 2.042 73 F HN 0.465 nan 8.300 nan 0.000 0.641 74 P HA -0.067 nan 4.420 nan 0.000 0.226 74 P C 1.129 178.332 177.300 -0.163 0.000 1.153 74 P CA 0.976 64.060 63.100 -0.027 0.000 0.777 74 P CB 0.404 32.105 31.700 0.002 0.000 0.794 75 E N -1.175 118.789 120.200 -0.393 0.000 2.219 75 E HA -0.181 4.170 4.350 0.001 0.000 0.198 75 E C 1.411 177.667 176.600 -0.574 0.000 0.998 75 E CA 0.778 56.821 56.400 -0.594 0.000 0.818 75 E CB -1.200 27.826 29.700 -1.123 0.000 0.741 75 E HN 0.257 nan 8.360 nan 0.000 0.477 76 F N 0.702 120.258 119.950 -0.658 0.000 2.408 76 F HA -0.210 4.317 4.527 0.001 0.000 0.300 76 F C 2.241 177.879 175.800 -0.269 0.000 1.090 76 F CA 0.821 58.583 58.000 -0.397 0.000 1.427 76 F CB 0.044 38.892 39.000 -0.252 0.000 1.070 76 F HN -0.143 nan 8.300 nan 0.000 0.549 77 R N -0.479 119.906 120.500 -0.192 0.000 2.066 77 R HA -0.132 4.208 4.340 0.001 0.000 0.232 77 R C 0.826 176.988 176.300 -0.231 0.000 1.131 77 R CA 1.069 57.063 56.100 -0.177 0.000 0.955 77 R CB -1.409 28.828 30.300 -0.104 0.000 0.851 77 R HN 0.371 nan 8.270 nan 0.000 0.432 78 D N 0.966 121.222 120.400 -0.240 0.000 2.434 78 D HA -0.076 4.565 4.640 0.001 0.000 0.252 78 D C 1.176 177.329 176.300 -0.245 0.000 1.185 78 D CA 0.570 54.441 54.000 -0.214 0.000 0.886 78 D CB 1.285 41.963 40.800 -0.202 0.000 1.148 78 D HN 0.217 nan 8.370 nan 0.000 0.483 79 E N 3.906 123.992 120.200 -0.189 0.000 2.130 79 E HA -0.301 4.050 4.350 0.001 0.000 0.196 79 E C 1.586 178.105 176.600 -0.135 0.000 0.998 79 E CA 1.976 58.276 56.400 -0.167 0.000 0.806 79 E CB -0.446 29.188 29.700 -0.109 0.000 0.738 79 E HN 0.748 nan 8.360 nan 0.000 0.459 80 N N -0.297 118.337 118.700 -0.110 0.000 2.018 80 N HA -0.095 4.645 4.740 0.001 0.000 0.196 80 N C 1.941 177.422 175.510 -0.049 0.000 1.043 80 N CA 2.212 55.225 53.050 -0.062 0.000 0.856 80 N CB -0.423 38.028 38.487 -0.059 0.000 1.042 80 N HN 0.413 nan 8.380 nan 0.000 0.423 81 I N 0.332 120.821 120.570 -0.135 0.000 2.264 81 I HA -0.254 3.916 4.170 0.001 0.000 0.248 81 I C 2.003 178.102 176.117 -0.030 0.000 1.111 81 I CA 1.087 62.277 61.300 -0.184 0.000 1.382 81 I CB -0.103 37.638 38.000 -0.433 0.000 1.060 81 I HN 0.239 nan 8.210 nan 0.000 0.418 82 R N 0.134 120.530 120.500 -0.175 0.000 2.276 82 R HA 0.047 4.388 4.340 0.001 0.000 0.203 82 R C 2.163 178.451 176.300 -0.019 0.000 1.017 82 R CA 0.890 56.863 56.100 -0.212 0.000 1.010 82 R CB -0.141 29.858 30.300 -0.502 0.000 0.900 82 R HN 0.327 nan 8.270 nan 0.000 0.469 83 A N 0.823 123.654 122.820 0.018 0.000 1.930 83 A HA -0.034 4.286 4.320 0.001 0.000 0.215 83 A C 2.230 179.881 177.584 0.112 0.000 1.176 83 A CA 0.717 52.790 52.037 0.060 0.000 0.632 83 A CB -0.114 18.910 19.000 0.040 0.000 0.819 83 A HN 0.076 nan 8.150 nan 0.000 0.445 84 V N -0.083 119.936 119.914 0.176 0.000 2.515 84 V HA -0.180 3.940 4.120 0.001 0.000 0.250 84 V C 2.901 179.117 176.094 0.202 0.000 1.058 84 V CA 1.716 64.150 62.300 0.223 0.000 1.064 84 V CB -1.352 30.737 31.823 0.444 0.000 0.675 84 V HN 0.546 nan 8.190 nan 0.000 0.461 85 A N -0.025 122.953 122.820 0.264 0.000 1.929 85 A HA -0.079 4.242 4.320 0.001 0.000 0.216 85 A C 2.214 179.839 177.584 0.068 0.000 1.176 85 A CA 1.588 53.763 52.037 0.231 0.000 0.628 85 A CB -0.462 18.771 19.000 0.389 0.000 0.816 85 A HN 0.469 nan 8.150 nan 0.000 0.444 86 I N -0.248 120.363 120.570 0.069 0.000 2.252 86 I HA -0.180 3.991 4.170 0.001 0.000 0.245 86 I C 3.073 179.235 176.117 0.074 0.000 1.102 86 I CA 1.475 62.801 61.300 0.044 0.000 1.385 86 I CB -0.332 37.773 38.000 0.174 0.000 1.064 86 I HN 0.516 nan 8.210 nan 0.000 0.414 87 E N 0.970 121.221 120.200 0.085 0.000 2.097 87 E HA -0.284 4.067 4.350 0.001 0.000 0.196 87 E C 1.811 178.437 176.600 0.044 0.000 1.000 87 E CA 1.965 58.407 56.400 0.071 0.000 0.804 87 E CB -0.972 28.766 29.700 0.064 0.000 0.740 87 E HN 0.529 nan 8.360 nan 0.000 0.454 88 N N 0.133 118.847 118.700 0.024 0.000 2.106 88 N HA -0.039 4.702 4.740 0.001 0.000 0.188 88 N C 2.095 177.593 175.510 -0.021 0.000 1.029 88 N CA 1.436 54.485 53.050 -0.002 0.000 0.848 88 N CB -0.334 38.150 38.487 -0.005 0.000 1.007 88 N HN 0.431 nan 8.380 nan 0.000 0.423 89 L N 1.259 122.437 121.223 -0.074 0.000 1.989 89 L HA -0.176 4.164 4.340 0.001 0.000 0.211 89 L C 2.489 179.359 176.870 0.001 0.000 1.071 89 L CA 1.369 56.127 54.840 -0.136 0.000 0.749 89 L CB -0.404 41.360 42.059 -0.491 0.000 0.890 89 L HN 0.118 nan 8.230 nan 0.000 0.431 90 K N 0.176 120.625 120.400 0.082 0.000 2.034 90 K HA -0.282 4.039 4.320 0.001 0.000 0.214 90 K C 2.287 178.941 176.600 0.090 0.000 1.051 90 K CA 1.819 58.205 56.287 0.165 0.000 0.931 90 K CB -0.132 32.474 32.500 0.176 0.000 0.715 90 K HN 0.080 nan 8.250 nan 0.000 0.446 91 K N 0.506 120.940 120.400 0.056 0.000 2.097 91 K HA -0.155 4.166 4.320 0.001 0.000 0.206 91 K C 1.603 178.219 176.600 0.027 0.000 1.049 91 K CA 1.334 57.642 56.287 0.036 0.000 0.933 91 K CB 0.091 32.604 32.500 0.022 0.000 0.717 91 K HN 0.133 nan 8.250 nan 0.000 0.442 92 R N -0.636 119.876 120.500 0.020 0.000 2.310 92 R HA 0.045 4.386 4.340 0.001 0.000 0.202 92 R C 0.695 177.008 176.300 0.022 0.000 0.933 92 R CA 0.684 56.791 56.100 0.012 0.000 1.054 92 R CB 0.263 30.560 30.300 -0.004 0.000 0.985 92 R HN 0.436 nan 8.270 nan 0.000 0.489 93 G N 2.462 111.288 108.800 0.042 0.000 2.272 93 G HA2 -0.257 3.703 3.960 0.001 0.000 0.280 93 G HA3 -0.257 3.703 3.960 0.001 0.000 0.280 93 G C -0.038 174.898 174.900 0.061 0.000 1.067 93 G CA -0.069 45.065 45.100 0.057 0.000 0.902 93 G HN 0.270 nan 8.290 nan 0.000 0.500 94 I N 0.362 120.973 120.570 0.068 0.000 2.315 94 I HA 0.279 4.450 4.170 0.001 0.000 0.291 94 I C 0.735 176.948 176.117 0.160 0.000 1.006 94 I CA -0.918 60.421 61.300 0.065 0.000 1.265 94 I CB 1.135 39.136 38.000 0.003 0.000 1.387 94 I HN 0.010 nan 8.210 nan 0.000 0.475 95 D N 4.842 125.327 120.400 0.142 0.000 2.216 95 D HA 0.160 4.800 4.640 0.001 0.000 0.208 95 D C 0.661 177.085 176.300 0.206 0.000 0.960 95 D CA 0.680 54.784 54.000 0.173 0.000 0.861 95 D CB 0.422 41.274 40.800 0.087 0.000 0.985 95 D HN 0.570 nan 8.370 nan 0.000 0.493 96 A N -0.260 122.644 122.820 0.140 0.000 2.564 96 A HA 0.656 4.977 4.320 0.001 0.000 0.288 96 A C -1.769 175.865 177.584 0.083 0.000 1.164 96 A CA -0.460 51.653 52.037 0.127 0.000 0.712 96 A CB 1.513 20.558 19.000 0.075 0.000 1.303 96 A HN 0.036 nan 8.150 nan 0.000 0.418 97 L N -0.015 121.255 121.223 0.078 0.000 2.401 97 L HA 0.634 4.975 4.340 0.001 0.000 0.266 97 L C -0.995 175.894 176.870 0.031 0.000 0.991 97 L CA -0.376 54.491 54.840 0.045 0.000 0.818 97 L CB 2.290 44.388 42.059 0.065 0.000 1.321 97 L HN 0.453 nan 8.230 nan 0.000 0.413 98 V N 4.178 124.095 119.914 0.005 0.000 2.334 98 V HA 0.523 4.643 4.120 0.001 0.000 0.281 98 V C -0.467 175.621 176.094 -0.010 0.000 1.016 98 V CA -0.693 61.608 62.300 0.002 0.000 0.832 98 V CB 1.760 33.582 31.823 -0.002 0.000 0.999 98 V HN 0.434 nan 8.190 nan 0.000 0.439 99 V N 6.859 126.778 119.914 0.010 0.000 2.435 99 V HA 0.541 4.661 4.120 0.001 0.000 0.290 99 V C -0.195 175.931 176.094 0.055 0.000 1.030 99 V CA -0.457 61.843 62.300 -0.000 0.000 0.881 99 V CB 1.881 33.735 31.823 0.052 0.000 0.983 99 V HN 0.681 nan 8.190 nan 0.000 0.445 100 I N 4.038 124.615 120.570 0.011 0.000 2.418 100 I HA 0.842 5.012 4.170 0.001 0.000 0.287 100 I C 0.570 176.714 176.117 0.045 0.000 1.008 100 I CA 0.223 61.558 61.300 0.058 0.000 1.104 100 I CB 1.685 39.694 38.000 0.016 0.000 1.264 100 I HN 0.875 nan 8.210 nan 0.000 0.438 101 G N 3.637 112.494 108.800 0.096 0.000 2.367 101 G HA2 0.404 4.364 3.960 0.001 0.000 0.272 101 G HA3 0.404 4.364 3.960 0.001 0.000 0.272 101 G C -0.685 174.181 174.900 -0.057 0.000 1.271 101 G CA -0.174 44.940 45.100 0.022 0.000 0.893 101 G HN 0.764 nan 8.290 nan 0.000 0.485 102 G N -0.836 107.907 108.800 -0.096 0.000 2.563 102 G HA2 0.449 4.409 3.960 0.001 0.000 0.283 102 G HA3 0.449 4.409 3.960 0.001 0.000 0.283 102 G C 0.916 175.578 174.900 -0.398 0.000 1.309 102 G CA 1.007 45.988 45.100 -0.198 0.000 1.022 102 G HN 0.873 nan 8.290 nan 0.000 0.501 103 D N -0.837 119.339 120.400 -0.372 0.000 2.149 103 D HA -0.093 4.548 4.640 0.001 0.000 0.198 103 D C 2.240 178.503 176.300 -0.061 0.000 0.990 103 D CA 1.529 55.340 54.000 -0.316 0.000 0.839 103 D CB -1.090 39.617 40.800 -0.157 0.000 0.948 103 D HN 0.483 nan 8.370 nan 0.000 0.460 104 G N 0.731 109.524 108.800 -0.012 0.000 2.529 104 G HA2 -0.377 3.584 3.960 0.001 0.000 0.219 104 G HA3 -0.377 3.584 3.960 0.001 0.000 0.219 104 G C 1.758 176.765 174.900 0.179 0.000 1.177 104 G CA 2.437 47.585 45.100 0.081 0.000 0.773 104 G HN 0.535 nan 8.290 nan 0.000 0.573 105 S N -0.671 115.139 115.700 0.184 0.000 2.447 105 S HA -0.079 4.392 4.470 0.001 0.000 0.233 105 S C 2.148 177.039 174.600 0.484 0.000 1.006 105 S CA 1.238 59.645 58.200 0.346 0.000 0.957 105 S CB -0.460 62.840 63.200 0.167 0.000 0.773 105 S HN 0.363 nan 8.310 nan 0.000 0.507 106 Y N 1.322 121.728 120.300 0.177 0.000 2.242 106 Y HA 0.156 4.707 4.550 0.001 0.000 0.291 106 Y C 2.642 178.636 175.900 0.156 0.000 1.137 106 Y CA 0.022 58.214 58.100 0.154 0.000 1.181 106 Y CB -0.785 37.743 38.460 0.113 0.000 0.989 106 Y HN 0.243 nan 8.280 nan 0.000 0.527 107 M N -0.561 119.222 119.600 0.305 0.000 2.065 107 M HA -0.169 4.312 4.480 0.001 0.000 0.259 107 M C 2.470 178.882 176.300 0.186 0.000 1.069 107 M CA 1.864 57.283 55.300 0.197 0.000 1.110 107 M CB -1.616 31.072 32.600 0.146 0.000 1.328 107 M HN 0.332 nan 8.290 nan 0.000 0.405 108 G N -0.793 108.143 108.800 0.228 0.000 2.462 108 G HA2 -0.063 3.898 3.960 0.001 0.000 0.220 108 G HA3 -0.063 3.898 3.960 0.001 0.000 0.220 108 G C 1.500 176.571 174.900 0.286 0.000 1.121 108 G CA 1.091 46.333 45.100 0.237 0.000 0.758 108 G HN 0.591 nan 8.290 nan 0.000 0.559 109 A N -0.361 122.638 122.820 0.299 0.000 2.067 109 A HA 0.275 4.596 4.320 0.001 0.000 0.217 109 A C 2.162 179.841 177.584 0.158 0.000 1.156 109 A CA 1.693 53.873 52.037 0.240 0.000 0.683 109 A CB -0.169 18.948 19.000 0.195 0.000 0.808 109 A HN 0.367 nan 8.150 nan 0.000 0.455 110 M N -0.189 119.494 119.600 0.138 0.000 2.216 110 M HA 0.013 4.493 4.480 0.001 0.000 0.264 110 M C 2.047 178.396 176.300 0.081 0.000 1.080 110 M CA 1.157 56.513 55.300 0.094 0.000 1.153 110 M CB -0.325 32.323 32.600 0.080 0.000 1.356 110 M HN 0.315 nan 8.290 nan 0.000 0.432 111 R N 0.298 120.839 120.500 0.069 0.000 2.094 111 R HA -0.164 4.176 4.340 0.001 0.000 0.239 111 R C 2.254 178.593 176.300 0.066 0.000 1.137 111 R CA 1.815 57.926 56.100 0.020 0.000 0.943 111 R CB -1.801 28.451 30.300 -0.081 0.000 0.850 111 R HN 0.411 nan 8.270 nan 0.000 0.433 112 L N 0.691 121.996 121.223 0.137 0.000 2.131 112 L HA -0.153 4.188 4.340 0.001 0.000 0.210 112 L C 2.485 179.508 176.870 0.254 0.000 1.092 112 L CA 1.524 56.504 54.840 0.233 0.000 0.759 112 L CB -0.584 41.638 42.059 0.271 0.000 0.903 112 L HN 0.236 nan 8.230 nan 0.000 0.435 113 T N -1.050 113.603 114.554 0.165 0.000 2.770 113 T HA -0.162 4.189 4.350 0.001 0.000 0.263 113 T C 1.699 176.440 174.700 0.067 0.000 1.039 113 T CA 1.232 63.402 62.100 0.117 0.000 1.142 113 T CB -0.152 68.769 68.868 0.087 0.000 0.868 113 T HN 0.384 nan 8.240 nan 0.000 0.435 114 E N 1.252 121.487 120.200 0.058 0.000 2.130 114 E HA -0.099 4.252 4.350 0.001 0.000 0.196 114 E C 1.888 178.496 176.600 0.014 0.000 0.998 114 E CA 1.106 57.522 56.400 0.027 0.000 0.806 114 E CB -0.283 29.430 29.700 0.020 0.000 0.738 114 E HN 0.538 nan 8.360 nan 0.000 0.459 115 M N -0.765 118.864 119.600 0.047 0.000 2.618 115 M HA 0.147 4.627 4.480 0.001 0.000 0.240 115 M C 1.005 177.254 176.300 -0.085 0.000 1.123 115 M CA 0.807 56.133 55.300 0.043 0.000 1.060 115 M CB 0.575 33.264 32.600 0.147 0.000 1.535 115 M HN 0.263 nan 8.290 nan 0.000 0.507 116 G N 1.234 109.952 108.800 -0.138 0.000 2.134 116 G HA2 -0.205 3.756 3.960 0.001 0.000 0.209 116 G HA3 -0.205 3.756 3.960 0.001 0.000 0.209 116 G C -0.453 174.105 174.900 -0.569 0.000 0.993 116 G CA -0.684 44.205 45.100 -0.353 0.000 0.669 116 G HN 0.413 nan 8.290 nan 0.000 0.519 117 F N 0.960 120.929 119.950 0.033 0.000 2.499 117 F HA 0.522 5.050 4.527 0.001 0.000 0.333 117 F C -2.202 173.623 175.800 0.041 0.000 1.138 117 F CA -2.891 55.133 58.000 0.040 0.000 0.945 117 F CB 2.335 41.370 39.000 0.058 0.000 1.181 117 F HN -0.156 nan 8.300 nan 0.000 0.435 118 P HA 0.160 nan 4.420 nan 0.000 0.276 118 P C -0.605 176.765 177.300 0.117 0.000 1.264 118 P CA -0.154 63.012 63.100 0.110 0.000 0.769 118 P CB 0.496 32.231 31.700 0.058 0.000 0.840 119 C N 5.371 124.736 119.300 0.108 0.000 2.366 119 C HA 0.608 5.068 4.460 0.001 0.000 0.345 119 C C 0.260 175.269 174.990 0.032 0.000 1.209 119 C CA -0.378 58.690 59.018 0.085 0.000 2.050 119 C CB 0.390 28.199 27.740 0.115 0.000 2.359 119 C HN 0.451 nan 8.230 nan 0.000 0.527 120 I N 2.153 122.727 120.570 0.007 0.000 2.498 120 I HA 0.525 4.695 4.170 0.001 0.000 0.290 120 I C 0.447 176.533 176.117 -0.052 0.000 1.032 120 I CA -0.059 61.218 61.300 -0.038 0.000 1.073 120 I CB 1.117 39.089 38.000 -0.048 0.000 1.251 120 I HN 0.848 nan 8.210 nan 0.000 0.426 121 G N 6.567 115.277 108.800 -0.150 0.000 2.416 121 G HA2 0.710 4.671 3.960 0.001 0.000 0.324 121 G HA3 0.710 4.671 3.960 0.001 0.000 0.324 121 G C -0.952 173.946 174.900 -0.004 0.000 1.194 121 G CA -0.459 44.526 45.100 -0.192 0.000 0.922 121 G HN 0.422 nan 8.290 nan 0.000 0.467 122 L N 3.528 124.871 121.223 0.200 0.000 2.322 122 L HA 0.440 4.780 4.340 0.001 0.000 0.281 122 L C -2.098 174.975 176.870 0.339 0.000 1.014 122 L CA -2.254 52.723 54.840 0.228 0.000 0.815 122 L CB 2.869 45.015 42.059 0.145 0.000 1.247 122 L HN 0.345 nan 8.230 nan 0.000 0.421 123 P HA 0.114 nan 4.420 nan 0.000 0.274 123 P C -0.241 177.149 177.300 0.151 0.000 1.291 123 P CA 0.015 63.250 63.100 0.225 0.000 0.815 123 P CB 0.834 32.670 31.700 0.227 0.000 0.897 124 G N 1.805 110.665 108.800 0.100 0.000 2.744 124 G HA2 0.519 4.479 3.960 0.001 0.000 0.309 124 G HA3 0.519 4.479 3.960 0.001 0.000 0.309 124 G C -0.905 174.033 174.900 0.063 0.000 1.328 124 G CA -0.402 44.752 45.100 0.089 0.000 1.034 124 G HN 0.528 nan 8.290 nan 0.000 0.518 125 T N 1.300 115.906 114.554 0.087 0.000 2.977 125 T HA 0.242 4.593 4.350 0.001 0.000 0.345 125 T C 1.183 175.954 174.700 0.119 0.000 1.562 125 T CA -0.245 61.901 62.100 0.078 0.000 1.090 125 T CB 0.971 69.867 68.868 0.047 0.000 1.383 125 T HN 0.715 nan 8.240 nan 0.000 0.484 126 I N 1.238 121.868 120.570 0.101 0.000 2.617 126 I HA 0.203 4.374 4.170 0.001 0.000 0.256 126 I C 1.494 177.716 176.117 0.175 0.000 1.167 126 I CA 1.358 62.724 61.300 0.110 0.000 1.469 126 I CB -0.240 37.786 38.000 0.044 0.000 1.098 126 I HN 0.606 nan 8.210 nan 0.000 0.436 127 D N -0.152 120.336 120.400 0.145 0.000 2.355 127 D HA -0.118 4.522 4.640 0.001 0.000 0.218 127 D C 1.072 177.468 176.300 0.159 0.000 1.004 127 D CA 0.328 54.425 54.000 0.161 0.000 0.880 127 D CB -0.465 40.381 40.800 0.077 0.000 0.911 127 D HN 0.438 nan 8.370 nan 0.000 0.528 128 N N -0.504 118.267 118.700 0.117 0.000 2.909 128 N HA -0.198 4.543 4.740 0.001 0.000 0.242 128 N C -0.772 174.699 175.510 -0.064 0.000 0.975 128 N CA 1.083 54.097 53.050 -0.061 0.000 0.921 128 N CB -1.525 36.735 38.487 -0.379 0.000 1.112 128 N HN 0.277 nan 8.380 nan 0.000 0.581 129 D N 0.656 121.051 120.400 -0.007 0.000 3.032 129 D HA 0.317 4.958 4.640 0.001 0.000 0.241 129 D C -0.405 175.883 176.300 -0.021 0.000 1.196 129 D CA 0.260 54.260 54.000 -0.000 0.000 0.927 129 D CB -0.421 40.411 40.800 0.054 0.000 1.129 129 D HN 0.424 nan 8.370 nan 0.000 0.458 130 I N 1.403 121.952 120.570 -0.035 0.000 2.571 130 I HA 0.200 4.370 4.170 0.001 0.000 0.289 130 I C -0.589 175.525 176.117 -0.006 0.000 1.115 130 I CA -1.158 60.122 61.300 -0.034 0.000 1.045 130 I CB 1.890 39.856 38.000 -0.057 0.000 1.238 130 I HN -0.258 nan 8.210 nan 0.000 0.424 131 K N 4.106 124.513 120.400 0.013 0.000 2.249 131 K HA 0.688 5.009 4.320 0.001 0.000 0.280 131 K C 0.832 177.459 176.600 0.045 0.000 1.033 131 K CA -0.288 56.000 56.287 0.001 0.000 0.946 131 K CB 0.519 33.011 32.500 -0.014 0.000 1.005 131 K HN 0.856 nan 8.250 nan 0.000 0.469 132 G N 0.201 108.994 108.800 -0.012 0.000 2.141 132 G HA2 -0.231 3.729 3.960 0.001 0.000 0.231 132 G HA3 -0.231 3.729 3.960 0.001 0.000 0.231 132 G C -0.009 175.014 174.900 0.205 0.000 0.984 132 G CA 0.262 45.390 45.100 0.047 0.000 0.660 132 G HN 0.847 nan 8.290 nan 0.000 0.525 133 T N -1.030 113.576 114.554 0.086 0.000 2.956 133 T HA 0.523 4.874 4.350 0.001 0.000 0.312 133 T C 0.625 175.286 174.700 -0.066 0.000 1.151 133 T CA 0.309 62.450 62.100 0.069 0.000 1.024 133 T CB 1.401 70.347 68.868 0.129 0.000 1.140 133 T HN -0.099 nan 8.240 nan 0.000 0.473 134 D N 1.587 121.920 120.400 -0.111 0.000 2.097 134 D HA 0.074 4.715 4.640 0.001 0.000 0.195 134 D C -0.287 175.561 176.300 -0.753 0.000 0.989 134 D CA 1.884 55.643 54.000 -0.401 0.000 0.827 134 D CB 0.108 40.721 40.800 -0.311 0.000 0.966 134 D HN 0.497 nan 8.370 nan 0.000 0.456 135 Y N -1.292 119.012 120.300 0.006 0.000 2.492 135 Y HA 0.324 4.874 4.550 0.001 0.000 0.346 135 Y C 0.374 176.318 175.900 0.072 0.000 0.997 135 Y CA -1.365 56.717 58.100 -0.030 0.000 1.025 135 Y CB 1.642 40.187 38.460 0.141 0.000 1.263 135 Y HN -0.310 nan 8.280 nan 0.000 0.454 136 T N -0.670 114.011 114.554 0.212 0.000 2.927 136 T HA 0.670 5.021 4.350 0.001 0.000 0.281 136 T C -0.153 174.721 174.700 0.289 0.000 0.998 136 T CA -0.774 61.451 62.100 0.209 0.000 1.019 136 T CB 0.875 69.821 68.868 0.129 0.000 1.061 136 T HN 0.458 nan 8.240 nan 0.000 0.518 137 I N 2.113 122.831 120.570 0.248 0.000 2.505 137 I HA 0.413 4.584 4.170 0.001 0.000 0.287 137 I C 1.513 177.757 176.117 0.211 0.000 1.104 137 I CA 0.974 62.419 61.300 0.243 0.000 1.387 137 I CB 0.195 38.304 38.000 0.181 0.000 1.404 137 I HN 1.144 nan 8.210 nan 0.000 0.528 138 G N 5.192 114.129 108.800 0.228 0.000 2.316 138 G HA2 -0.314 3.646 3.960 0.001 0.000 0.203 138 G HA3 -0.314 3.646 3.960 0.001 0.000 0.203 138 G C 0.678 175.659 174.900 0.134 0.000 0.999 138 G CA 0.199 45.394 45.100 0.159 0.000 0.649 138 G HN 0.551 nan 8.290 nan 0.000 0.489 139 F N 1.397 121.372 119.950 0.042 0.000 2.069 139 F HA 0.153 4.680 4.527 0.001 0.000 0.298 139 F C 2.284 177.987 175.800 -0.163 0.000 1.113 139 F CA 2.522 60.475 58.000 -0.078 0.000 1.214 139 F CB -0.333 38.604 39.000 -0.104 0.000 0.978 139 F HN 0.111 nan 8.300 nan 0.000 0.474 140 F N 0.677 120.554 119.950 -0.122 0.000 2.171 140 F HA -0.181 4.347 4.527 0.001 0.000 0.300 140 F C 2.537 178.212 175.800 -0.210 0.000 1.090 140 F CA 1.916 59.754 58.000 -0.270 0.000 1.293 140 F CB -1.238 37.615 39.000 -0.246 0.000 1.013 140 F HN -0.058 nan 8.300 nan 0.000 0.486 141 T N -0.368 114.213 114.554 0.045 0.000 2.737 141 T HA -0.163 4.187 4.350 0.001 0.000 0.265 141 T C 2.319 176.978 174.700 -0.068 0.000 1.038 141 T CA 1.285 63.393 62.100 0.014 0.000 1.144 141 T CB -0.696 68.201 68.868 0.050 0.000 0.866 141 T HN 0.280 nan 8.240 nan 0.000 0.434 142 A N 1.433 124.177 122.820 -0.127 0.000 1.933 142 A HA -0.033 4.288 4.320 0.001 0.000 0.218 142 A C 2.240 179.688 177.584 -0.226 0.000 1.175 142 A CA 1.290 53.232 52.037 -0.158 0.000 0.628 142 A CB -0.837 18.069 19.000 -0.156 0.000 0.814 142 A HN 0.401 nan 8.150 nan 0.000 0.444 143 L N -0.144 120.852 121.223 -0.378 0.000 2.079 143 L HA -0.115 4.226 4.340 0.001 0.000 0.210 143 L C 2.463 179.225 176.870 -0.180 0.000 1.081 143 L CA 2.548 57.167 54.840 -0.367 0.000 0.752 143 L CB -0.754 40.938 42.059 -0.612 0.000 0.896 143 L HN 0.277 nan 8.230 nan 0.000 0.433 144 S N -1.223 114.406 115.700 -0.118 0.000 2.368 144 S HA -0.161 4.309 4.470 0.001 0.000 0.224 144 S C 1.773 176.342 174.600 -0.051 0.000 1.029 144 S CA 1.608 59.775 58.200 -0.055 0.000 0.988 144 S CB -0.394 62.794 63.200 -0.020 0.000 0.838 144 S HN 0.615 nan 8.310 nan 0.000 0.462 145 T N 2.093 116.612 114.554 -0.058 0.000 2.652 145 T HA -0.084 4.267 4.350 0.001 0.000 0.267 145 T C 1.947 176.617 174.700 -0.051 0.000 1.039 145 T CA 1.481 63.554 62.100 -0.045 0.000 1.153 145 T CB -0.516 68.327 68.868 -0.041 0.000 0.863 145 T HN 0.184 nan 8.240 nan 0.000 0.428 146 V N 1.195 121.065 119.914 -0.074 0.000 2.261 146 V HA -0.150 3.971 4.120 0.001 0.000 0.246 146 V C 2.700 178.760 176.094 -0.056 0.000 1.047 146 V CA 1.422 63.679 62.300 -0.072 0.000 1.015 146 V CB -0.810 30.954 31.823 -0.098 0.000 0.642 146 V HN 0.302 nan 8.190 nan 0.000 0.446 147 V N 0.329 120.208 119.914 -0.059 0.000 2.407 147 V HA -0.301 3.819 4.120 0.001 0.000 0.248 147 V C 2.514 178.593 176.094 -0.026 0.000 1.055 147 V CA 2.330 64.607 62.300 -0.039 0.000 1.049 147 V CB -0.679 31.121 31.823 -0.038 0.000 0.662 147 V HN 0.769 nan 8.190 nan 0.000 0.455 148 E N 0.794 120.978 120.200 -0.026 0.000 2.058 148 E HA -0.263 4.087 4.350 0.001 0.000 0.194 148 E C 2.178 178.769 176.600 -0.016 0.000 0.997 148 E CA 1.687 58.076 56.400 -0.018 0.000 0.801 148 E CB -0.280 29.410 29.700 -0.017 0.000 0.746 148 E HN 0.543 nan 8.360 nan 0.000 0.450 149 A N 1.055 123.863 122.820 -0.020 0.000 1.933 149 A HA -0.114 4.207 4.320 0.001 0.000 0.218 149 A C 2.211 179.787 177.584 -0.013 0.000 1.175 149 A CA 1.321 53.347 52.037 -0.018 0.000 0.628 149 A CB -0.559 18.427 19.000 -0.024 0.000 0.814 149 A HN 0.378 nan 8.150 nan 0.000 0.444 150 I N -0.256 120.305 120.570 -0.015 0.000 2.394 150 I HA -0.201 3.970 4.170 0.001 0.000 0.251 150 I C 1.728 177.846 176.117 0.001 0.000 1.136 150 I CA 1.166 62.463 61.300 -0.005 0.000 1.425 150 I CB -0.365 37.630 38.000 -0.007 0.000 1.079 150 I HN 0.222 nan 8.210 nan 0.000 0.425 151 D N 0.954 121.351 120.400 -0.004 0.000 2.117 151 D HA -0.140 4.500 4.640 0.001 0.000 0.197 151 D C 2.348 178.645 176.300 -0.004 0.000 0.987 151 D CA 1.214 55.213 54.000 -0.002 0.000 0.829 151 D CB -0.147 40.650 40.800 -0.005 0.000 0.961 151 D HN 0.281 nan 8.370 nan 0.000 0.460 152 R N 0.036 120.532 120.500 -0.006 0.000 2.092 152 R HA 0.022 4.362 4.340 0.001 0.000 0.231 152 R C 2.517 178.815 176.300 -0.004 0.000 1.119 152 R CA 0.493 56.589 56.100 -0.006 0.000 0.970 152 R CB -0.269 30.028 30.300 -0.005 0.000 0.864 152 R HN 0.209 nan 8.270 nan 0.000 0.440 153 L N 0.179 121.402 121.223 -0.000 0.000 2.141 153 L HA -0.130 4.211 4.340 0.001 0.000 0.209 153 L C 2.637 179.511 176.870 0.007 0.000 1.094 153 L CA 1.037 55.881 54.840 0.006 0.000 0.763 153 L CB -0.233 41.832 42.059 0.010 0.000 0.908 153 L HN 0.083 nan 8.230 nan 0.000 0.437 154 R N 0.421 120.924 120.500 0.004 0.000 2.092 154 R HA -0.151 4.190 4.340 0.001 0.000 0.231 154 R C 1.798 178.053 176.300 -0.075 0.000 1.119 154 R CA 1.532 57.626 56.100 -0.010 0.000 0.970 154 R CB -0.358 29.955 30.300 0.021 0.000 0.864 154 R HN 0.252 nan 8.270 nan 0.000 0.440 155 D N -0.793 119.578 120.400 -0.049 0.000 2.092 155 D HA -0.171 4.469 4.640 0.001 0.000 0.193 155 D C 1.655 177.918 176.300 -0.062 0.000 0.994 155 D CA 2.016 55.981 54.000 -0.059 0.000 0.828 155 D CB -0.653 40.127 40.800 -0.033 0.000 0.963 155 D HN 0.298 nan 8.370 nan 0.000 0.450 156 T N -0.430 114.114 114.554 -0.017 0.000 2.812 156 T HA -0.081 4.270 4.350 0.001 0.000 0.264 156 T C 2.129 176.865 174.700 0.060 0.000 1.042 156 T CA 1.550 63.679 62.100 0.049 0.000 1.140 156 T CB -0.184 68.723 68.868 0.064 0.000 0.870 156 T HN -0.054 nan 8.240 nan 0.000 0.445 157 S N 0.753 116.455 115.700 0.002 0.000 2.383 157 S HA -0.084 4.386 4.470 0.001 0.000 0.229 157 S C 2.381 176.918 174.600 -0.106 0.000 1.030 157 S CA 1.313 59.516 58.200 0.005 0.000 1.002 157 S CB -0.534 62.693 63.200 0.046 0.000 0.829 157 S HN 0.487 nan 8.310 nan 0.000 0.467 158 S N 1.150 116.651 115.700 -0.333 0.000 2.343 158 S HA -0.090 4.381 4.470 0.001 0.000 0.219 158 S C 2.235 176.697 174.600 -0.231 0.000 1.033 158 S CA 1.437 59.322 58.200 -0.525 0.000 1.014 158 S CB -0.425 62.511 63.200 -0.440 0.000 0.915 158 S HN 0.545 nan 8.310 nan 0.000 0.435 159 S N 0.177 115.762 115.700 -0.192 0.000 2.374 159 S HA -0.146 4.324 4.470 0.001 0.000 0.227 159 S C 1.237 175.625 174.600 -0.354 0.000 1.037 159 S CA 1.607 59.640 58.200 -0.278 0.000 1.024 159 S CB -0.354 62.631 63.200 -0.359 0.000 0.861 159 S HN 0.667 nan 8.310 nan 0.000 0.456 160 H N -0.062 118.984 119.070 -0.041 0.000 2.652 160 H HA 0.341 4.898 4.556 0.001 0.000 0.274 160 H C -0.149 175.183 175.328 0.006 0.000 1.021 160 H CA -0.265 55.775 56.048 -0.014 0.000 1.187 160 H CB 0.191 29.945 29.762 -0.012 0.000 1.505 160 H HN 0.219 nan 8.280 nan 0.000 0.530 161 Q N 0.845 120.705 119.800 0.100 0.000 2.453 161 Q HA -0.208 4.133 4.340 0.001 0.000 0.330 161 Q C -0.578 175.496 176.000 0.123 0.000 1.417 161 Q CA 0.379 56.255 55.803 0.122 0.000 0.902 161 Q CB -0.792 28.003 28.738 0.094 0.000 1.154 161 Q HN 0.522 nan 8.270 nan 0.000 0.395 162 R N 0.021 120.601 120.500 0.134 0.000 2.873 162 R HA 0.696 5.037 4.340 0.001 0.000 0.264 162 R C -0.220 176.153 176.300 0.121 0.000 1.026 162 R CA -1.067 55.093 56.100 0.101 0.000 1.002 162 R CB 1.293 31.637 30.300 0.073 0.000 1.174 162 R HN 0.130 nan 8.270 nan 0.000 0.488 163 I N 0.563 121.181 120.570 0.079 0.000 2.336 163 I HA 0.190 4.361 4.170 0.001 0.000 0.292 163 I C 0.058 176.208 176.117 0.055 0.000 0.991 163 I CA -0.153 61.193 61.300 0.076 0.000 1.227 163 I CB 1.888 39.913 38.000 0.041 0.000 1.366 163 I HN 0.367 nan 8.210 nan 0.000 0.466 164 S N 5.685 121.427 115.700 0.070 0.000 2.473 164 S HA 0.667 5.137 4.470 0.001 0.000 0.307 164 S C -0.855 173.769 174.600 0.039 0.000 1.094 164 S CA -0.535 57.691 58.200 0.044 0.000 1.070 164 S CB 1.292 64.522 63.200 0.049 0.000 1.019 164 S HN 0.310 nan 8.310 nan 0.000 0.480 165 V N 5.698 125.618 119.914 0.011 0.000 2.378 165 V HA 0.518 4.639 4.120 0.001 0.000 0.288 165 V C -0.588 175.496 176.094 -0.016 0.000 1.016 165 V CA -0.633 61.668 62.300 0.001 0.000 0.840 165 V CB 1.469 33.286 31.823 -0.009 0.000 0.994 165 V HN 0.774 nan 8.190 nan 0.000 0.431 166 V N 2.970 122.873 119.914 -0.017 0.000 2.448 166 V HA 0.513 4.633 4.120 0.001 0.000 0.295 166 V C -0.117 175.947 176.094 -0.052 0.000 1.025 166 V CA -0.765 61.516 62.300 -0.032 0.000 0.859 166 V CB 1.745 33.554 31.823 -0.024 0.000 0.988 166 V HN 0.917 nan 8.190 nan 0.000 0.431 167 E N 3.461 123.621 120.200 -0.067 0.000 2.081 167 E HA 0.521 4.871 4.350 0.001 0.000 0.281 167 E C -0.968 175.576 176.600 -0.093 0.000 0.986 167 E CA -0.387 55.959 56.400 -0.090 0.000 0.796 167 E CB 1.580 31.216 29.700 -0.107 0.000 1.085 167 E HN 0.620 nan 8.360 nan 0.000 0.398 168 V N 4.911 124.770 119.914 -0.090 0.000 2.863 168 V HA 0.274 4.394 4.120 0.001 0.000 0.307 168 V C 0.731 176.767 176.094 -0.096 0.000 1.061 168 V CA -0.560 61.688 62.300 -0.087 0.000 1.024 168 V CB 1.552 33.331 31.823 -0.072 0.000 1.049 168 V HN 0.833 nan 8.190 nan 0.000 0.471 169 M N 1.803 121.348 119.600 -0.092 0.000 2.197 169 M HA 0.572 5.052 4.480 0.001 0.000 0.305 169 M C 0.637 176.903 176.300 -0.056 0.000 1.162 169 M CA 0.806 56.054 55.300 -0.088 0.000 1.099 169 M CB 1.258 33.800 32.600 -0.096 0.000 1.430 169 M HN 0.989 nan 8.290 nan 0.000 0.481 170 G N 1.592 110.361 108.800 -0.052 0.000 2.859 170 G HA2 -0.134 3.826 3.960 0.001 0.000 0.251 170 G HA3 -0.134 3.826 3.960 0.001 0.000 0.251 170 G C 0.189 175.032 174.900 -0.095 0.000 0.978 170 G CA -0.081 44.996 45.100 -0.039 0.000 1.270 170 G HN 0.877 nan 8.290 nan 0.000 0.601 171 R N -0.089 120.292 120.500 -0.198 0.000 2.112 171 R HA -0.165 4.175 4.340 0.001 0.000 0.242 171 R C 1.586 177.625 176.300 -0.436 0.000 1.137 171 R CA 2.478 58.344 56.100 -0.390 0.000 0.944 171 R CB -0.122 29.684 30.300 -0.823 0.000 0.857 171 R HN 0.698 nan 8.270 nan 0.000 0.435 172 Y N -2.664 117.643 120.300 0.011 0.000 2.507 172 Y HA 0.256 4.806 4.550 0.001 0.000 0.254 172 Y C 0.036 175.933 175.900 -0.004 0.000 1.171 172 Y CA -0.940 57.159 58.100 -0.002 0.000 1.238 172 Y CB 0.759 39.209 38.460 -0.015 0.000 1.148 172 Y HN 0.019 nan 8.280 nan 0.000 0.525 173 C N 0.653 120.002 119.300 0.080 0.000 2.432 173 C HA 0.597 5.058 4.460 0.001 0.000 0.334 173 C C 1.520 176.529 174.990 0.032 0.000 1.155 173 C CA -0.497 58.555 59.018 0.056 0.000 1.335 173 C CB 0.140 27.913 27.740 0.055 0.000 1.964 173 C HN 0.671 nan 8.230 nan 0.000 0.444 174 G N 2.956 111.771 108.800 0.025 0.000 2.920 174 G HA2 -0.006 3.954 3.960 0.001 0.000 0.208 174 G HA3 -0.006 3.954 3.960 0.001 0.000 0.208 174 G C 0.877 175.800 174.900 0.038 0.000 1.159 174 G CA 0.508 45.619 45.100 0.018 0.000 0.784 174 G HN 0.799 nan 8.290 nan 0.000 0.535 175 D N 0.617 121.050 120.400 0.055 0.000 2.127 175 D HA -0.177 4.464 4.640 0.001 0.000 0.190 175 D C 2.323 178.757 176.300 0.224 0.000 1.000 175 D CA 0.777 54.834 54.000 0.096 0.000 0.839 175 D CB -0.278 40.526 40.800 0.007 0.000 0.955 175 D HN 0.220 nan 8.370 nan 0.000 0.446 176 L N 0.573 121.951 121.223 0.258 0.000 2.012 176 L HA -0.171 4.170 4.340 0.001 0.000 0.210 176 L C 2.265 179.141 176.870 0.010 0.000 1.073 176 L CA 1.882 56.798 54.840 0.127 0.000 0.748 176 L CB -1.038 41.042 42.059 0.036 0.000 0.891 176 L HN 0.054 nan 8.230 nan 0.000 0.431 177 T N -0.438 114.121 114.554 0.009 0.000 2.746 177 T HA -0.208 4.143 4.350 0.001 0.000 0.267 177 T C 1.803 176.500 174.700 -0.004 0.000 1.039 177 T CA 1.597 63.687 62.100 -0.016 0.000 1.142 177 T CB -0.479 68.374 68.868 -0.026 0.000 0.866 177 T HN 0.244 nan 8.240 nan 0.000 0.444 178 L N 1.493 122.727 121.223 0.019 0.000 2.017 178 L HA 0.056 4.397 4.340 0.001 0.000 0.208 178 L C 2.682 179.569 176.870 0.028 0.000 1.073 178 L CA 1.936 56.790 54.840 0.023 0.000 0.745 178 L CB -1.204 40.874 42.059 0.031 0.000 0.894 178 L HN 0.246 nan 8.230 nan 0.000 0.432 179 A N -0.616 122.235 122.820 0.052 0.000 1.883 179 A HA -0.155 4.166 4.320 0.001 0.000 0.217 179 A C 2.449 180.026 177.584 -0.012 0.000 1.186 179 A CA 2.089 54.150 52.037 0.042 0.000 0.624 179 A CB -1.252 17.796 19.000 0.081 0.000 0.822 179 A HN 0.572 nan 8.150 nan 0.000 0.444 180 A N -0.195 122.600 122.820 -0.041 0.000 1.902 180 A HA 0.139 4.460 4.320 0.001 0.000 0.217 180 A C 2.527 180.094 177.584 -0.027 0.000 1.181 180 A CA 2.224 54.230 52.037 -0.052 0.000 0.623 180 A CB -1.089 17.867 19.000 -0.073 0.000 0.818 180 A HN 1.127 nan 8.150 nan 0.000 0.443 181 A N -0.090 122.720 122.820 -0.017 0.000 1.908 181 A HA -0.114 4.207 4.320 0.001 0.000 0.218 181 A C 2.124 179.699 177.584 -0.016 0.000 1.181 181 A CA 1.667 53.696 52.037 -0.013 0.000 0.627 181 A CB -0.610 18.385 19.000 -0.008 0.000 0.818 181 A HN 0.526 nan 8.150 nan 0.000 0.445 182 I N -0.519 120.046 120.570 -0.008 0.000 2.233 182 I HA -0.189 3.981 4.170 0.001 0.000 0.243 182 I C 2.918 179.033 176.117 -0.003 0.000 1.093 182 I CA 0.978 62.275 61.300 -0.005 0.000 1.380 182 I CB -0.359 37.647 38.000 0.009 0.000 1.067 182 I HN 0.319 nan 8.210 nan 0.000 0.413 183 A N 0.854 123.674 122.820 -0.001 0.000 1.972 183 A HA -0.080 4.240 4.320 0.001 0.000 0.219 183 A C 2.360 179.940 177.584 -0.006 0.000 1.169 183 A CA 1.800 53.837 52.037 -0.001 0.000 0.635 183 A CB -1.210 17.787 19.000 -0.004 0.000 0.810 183 A HN 0.478 nan 8.150 nan 0.000 0.446 184 G N -1.770 107.024 108.800 -0.010 0.000 2.494 184 G HA2 0.320 4.281 3.960 0.001 0.000 0.216 184 G HA3 0.320 4.281 3.960 0.001 0.000 0.216 184 G C 1.217 176.115 174.900 -0.003 0.000 1.140 184 G CA 0.596 45.692 45.100 -0.007 0.000 0.801 184 G HN 1.665 nan 8.290 nan 0.000 0.536 185 G N -1.284 107.509 108.800 -0.012 0.000 2.137 185 G HA2 -0.286 3.674 3.960 0.001 0.000 0.237 185 G HA3 -0.286 3.674 3.960 0.001 0.000 0.237 185 G C 0.336 175.214 174.900 -0.037 0.000 1.002 185 G CA -0.050 45.037 45.100 -0.022 0.000 0.702 185 G HN 0.587 nan 8.290 nan 0.000 0.515 186 C N 1.756 121.037 119.300 -0.033 0.000 2.648 186 C HA 0.330 4.791 4.460 0.001 0.000 0.419 186 C C 1.968 176.882 174.990 -0.127 0.000 1.352 186 C CA 0.111 59.107 59.018 -0.036 0.000 1.816 186 C CB 0.651 28.389 27.740 -0.003 0.000 2.598 186 C HN 0.637 nan 8.230 nan 0.000 0.598 187 E N 1.605 121.676 120.200 -0.215 0.000 2.152 187 E HA -0.069 4.282 4.350 0.001 0.000 0.192 187 E C -0.145 175.891 176.600 -0.940 0.000 0.983 187 E CA 1.217 57.255 56.400 -0.602 0.000 0.818 187 E CB -0.010 29.288 29.700 -0.670 0.000 0.758 187 E HN 0.714 nan 8.360 nan 0.000 0.467 188 F N -0.026 119.927 119.950 0.005 0.000 2.576 188 F HA 0.551 5.078 4.527 0.001 0.000 0.313 188 F C -0.288 175.511 175.800 -0.002 0.000 1.078 188 F CA -1.309 56.698 58.000 0.012 0.000 0.921 188 F CB 2.258 41.275 39.000 0.029 0.000 1.232 188 F HN -0.288 nan 8.300 nan 0.000 0.459 189 V N 2.762 122.772 119.914 0.159 0.000 2.888 189 V HA 0.805 4.925 4.120 0.001 0.000 0.309 189 V C -1.799 174.311 176.094 0.025 0.000 1.114 189 V CA -0.667 61.669 62.300 0.060 0.000 0.940 189 V CB 2.446 34.285 31.823 0.026 0.000 1.021 189 V HN 0.554 nan 8.190 nan 0.000 0.426 190 V N 6.725 126.600 119.914 -0.066 0.000 2.419 190 V HA 0.561 4.682 4.120 0.001 0.000 0.287 190 V C -0.284 175.722 176.094 -0.146 0.000 1.017 190 V CA -0.401 61.791 62.300 -0.180 0.000 0.844 190 V CB 1.636 33.163 31.823 -0.494 0.000 1.011 190 V HN 0.897 nan 8.190 nan 0.000 0.429 191 V N 3.446 123.312 119.914 -0.079 0.000 2.919 191 V HA 0.681 4.802 4.120 0.001 0.000 0.316 191 V C -1.826 174.251 176.094 -0.028 0.000 1.077 191 V CA -2.014 60.259 62.300 -0.045 0.000 0.977 191 V CB 2.042 33.858 31.823 -0.012 0.000 1.039 191 V HN 0.510 nan 8.190 nan 0.000 0.441 192 P HA 0.025 nan 4.420 nan 0.000 0.229 192 P C 0.915 178.239 177.300 0.040 0.000 1.160 192 P CA 0.908 64.022 63.100 0.022 0.000 0.777 192 P CB 0.369 32.090 31.700 0.035 0.000 0.814 193 E N -0.522 119.697 120.200 0.033 0.000 2.208 193 E HA -0.005 4.346 4.350 0.001 0.000 0.193 193 E C 0.615 177.238 176.600 0.038 0.000 0.988 193 E CA 0.541 56.960 56.400 0.032 0.000 0.828 193 E CB -0.353 29.360 29.700 0.022 0.000 0.763 193 E HN 0.114 nan 8.360 nan 0.000 0.478 194 V N 1.066 121.008 119.914 0.046 0.000 2.581 194 V HA 0.472 4.593 4.120 0.001 0.000 0.303 194 V C 0.187 176.340 176.094 0.098 0.000 1.041 194 V CA -0.556 61.782 62.300 0.063 0.000 0.907 194 V CB 1.316 33.176 31.823 0.062 0.000 0.994 194 V HN 0.208 nan 8.190 nan 0.000 0.442 195 E N 3.427 123.684 120.200 0.094 0.000 2.360 195 E HA 0.432 4.783 4.350 0.001 0.000 0.269 195 E C -0.946 175.762 176.600 0.179 0.000 1.022 195 E CA -0.241 56.226 56.400 0.112 0.000 0.887 195 E CB 0.773 30.511 29.700 0.064 0.000 0.990 195 E HN 0.675 nan 8.360 nan 0.000 0.426 196 F N 2.327 122.279 119.950 0.003 0.000 2.493 196 F HA 0.536 5.063 4.527 0.001 0.000 0.329 196 F C 0.130 175.921 175.800 -0.014 0.000 1.126 196 F CA -0.701 57.298 58.000 -0.001 0.000 0.937 196 F CB 2.091 41.089 39.000 -0.004 0.000 1.146 196 F HN 0.404 nan 8.300 nan 0.000 0.442 197 S N 6.731 122.148 115.700 -0.471 0.000 2.596 197 S HA 0.292 4.763 4.470 0.001 0.000 0.318 197 S C 1.022 175.154 174.600 -0.780 0.000 1.097 197 S CA -0.805 57.017 58.200 -0.630 0.000 1.080 197 S CB 1.245 64.285 63.200 -0.267 0.000 0.991 197 S HN 1.016 nan 8.310 nan 0.000 0.471 198 R N 2.503 122.361 120.500 -1.071 0.000 2.153 198 R HA -0.146 4.195 4.340 0.001 0.000 0.252 198 R C 1.052 177.229 176.300 -0.205 0.000 1.158 198 R CA 2.134 57.840 56.100 -0.658 0.000 0.975 198 R CB -0.150 29.734 30.300 -0.693 0.000 0.871 198 R HN 0.718 nan 8.270 nan 0.000 0.450 199 E N 0.495 120.597 120.200 -0.162 0.000 2.047 199 E HA -0.150 4.201 4.350 0.001 0.000 0.191 199 E C 1.667 178.266 176.600 -0.001 0.000 0.987 199 E CA 1.117 57.517 56.400 -0.001 0.000 0.799 199 E CB -0.412 29.263 29.700 -0.042 0.000 0.752 199 E HN 0.483 nan 8.360 nan 0.000 0.449 200 D N 0.893 121.263 120.400 -0.051 0.000 2.178 200 D HA -0.111 4.530 4.640 0.001 0.000 0.202 200 D C 2.169 178.482 176.300 0.022 0.000 0.974 200 D CA 0.434 54.432 54.000 -0.004 0.000 0.841 200 D CB -0.121 40.684 40.800 0.009 0.000 0.953 200 D HN 0.067 nan 8.370 nan 0.000 0.478 201 L N 1.079 122.318 121.223 0.026 0.000 2.046 201 L HA -0.138 4.202 4.340 0.001 0.000 0.208 201 L C 2.205 179.022 176.870 -0.089 0.000 1.077 201 L CA 1.348 56.198 54.840 0.018 0.000 0.747 201 L CB -0.454 41.709 42.059 0.174 0.000 0.896 201 L HN -0.178 nan 8.230 nan 0.000 0.432 202 V N 0.446 120.366 119.914 0.010 0.000 2.427 202 V HA -0.230 3.890 4.120 0.001 0.000 0.248 202 V C 2.374 178.439 176.094 -0.048 0.000 1.051 202 V CA 1.747 64.039 62.300 -0.013 0.000 1.048 202 V CB -0.880 30.999 31.823 0.094 0.000 0.666 202 V HN 0.537 nan 8.190 nan 0.000 0.456 203 N N -0.116 118.577 118.700 -0.013 0.000 2.142 203 N HA -0.141 4.599 4.740 0.001 0.000 0.186 203 N C 1.827 177.345 175.510 0.013 0.000 1.023 203 N CA 1.098 54.149 53.050 0.002 0.000 0.852 203 N CB -0.343 38.154 38.487 0.016 0.000 0.998 203 N HN 0.410 nan 8.380 nan 0.000 0.424 204 E N 1.167 121.377 120.200 0.017 0.000 2.048 204 E HA -0.140 4.211 4.350 0.001 0.000 0.202 204 E C 2.224 178.863 176.600 0.066 0.000 1.021 204 E CA 0.822 57.288 56.400 0.110 0.000 0.825 204 E CB -0.459 29.311 29.700 0.117 0.000 0.756 204 E HN 0.426 nan 8.360 nan 0.000 0.454 205 I N 0.943 121.361 120.570 -0.253 0.000 2.252 205 I HA -0.243 3.927 4.170 0.001 0.000 0.245 205 I C 2.401 178.500 176.117 -0.029 0.000 1.102 205 I CA 0.996 62.162 61.300 -0.223 0.000 1.385 205 I CB -0.246 37.518 38.000 -0.394 0.000 1.064 205 I HN 0.006 nan 8.210 nan 0.000 0.414 206 K N 1.154 121.532 120.400 -0.037 0.000 2.074 206 K HA -0.216 4.105 4.320 0.001 0.000 0.209 206 K C 2.298 178.910 176.600 0.021 0.000 1.048 206 K CA 1.666 57.946 56.287 -0.013 0.000 0.926 206 K CB -0.408 32.079 32.500 -0.021 0.000 0.713 206 K HN 0.350 nan 8.250 nan 0.000 0.444 207 A N 1.432 124.278 122.820 0.043 0.000 1.849 207 A HA -0.168 4.152 4.320 0.001 0.000 0.217 207 A C 2.515 180.144 177.584 0.075 0.000 1.202 207 A CA 2.299 54.373 52.037 0.063 0.000 0.629 207 A CB -1.567 17.485 19.000 0.085 0.000 0.834 207 A HN 0.442 nan 8.150 nan 0.000 0.447 208 G N -0.411 108.466 108.800 0.128 0.000 2.475 208 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 208 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 208 G C 1.504 176.441 174.900 0.062 0.000 1.125 208 G CA 1.245 46.413 45.100 0.114 0.000 0.755 208 G HN 0.498 nan 8.290 nan 0.000 0.565 209 I N 1.257 121.860 120.570 0.056 0.000 2.113 209 I HA -0.184 3.987 4.170 0.001 0.000 0.238 209 I C 3.283 179.412 176.117 0.021 0.000 1.070 209 I CA 1.251 62.569 61.300 0.031 0.000 1.332 209 I CB -0.242 37.771 38.000 0.021 0.000 1.044 209 I HN 0.234 nan 8.210 nan 0.000 0.402 210 A N 0.636 123.468 122.820 0.021 0.000 1.972 210 A HA -0.221 4.100 4.320 0.001 0.000 0.219 210 A C 2.415 180.007 177.584 0.015 0.000 1.169 210 A CA 2.164 54.210 52.037 0.015 0.000 0.635 210 A CB -0.899 18.109 19.000 0.013 0.000 0.810 210 A HN 0.399 nan 8.150 nan 0.000 0.446 211 K N -1.060 119.351 120.400 0.018 0.000 2.525 211 K HA 0.348 4.669 4.320 0.001 0.000 0.192 211 K C 1.611 178.216 176.600 0.008 0.000 1.029 211 K CA 1.331 57.626 56.287 0.013 0.000 1.029 211 K CB -1.294 nan 32.500 nan 0.000 0.814 211 K HN 1.878 nan 8.250 nan 0.000 0.503 212 G N -0.246 108.559 108.800 0.009 0.000 2.195 212 G HA2 -0.212 3.748 3.960 0.001 0.000 0.224 212 G HA3 -0.212 3.748 3.960 0.001 0.000 0.224 212 G C 0.220 175.121 174.900 0.002 0.000 0.990 212 G CA 0.095 45.199 45.100 0.007 0.000 0.639 212 G HN 0.526 nan 8.290 nan 0.000 0.514 213 K N 1.318 121.712 120.400 -0.010 0.000 2.412 213 K HA 0.245 4.565 4.320 0.001 0.000 0.284 213 K C 1.493 178.083 176.600 -0.018 0.000 1.046 213 K CA 0.097 56.355 56.287 -0.049 0.000 0.999 213 K CB 0.537 32.991 32.500 -0.076 0.000 0.941 213 K HN 0.298 nan 8.250 nan 0.000 0.474 214 K N 2.708 123.110 120.400 0.003 0.000 2.243 214 K HA -0.041 4.280 4.320 0.001 0.000 0.201 214 K C 0.984 177.670 176.600 0.142 0.000 1.051 214 K CA 1.009 57.350 56.287 0.090 0.000 0.970 214 K CB 0.001 32.593 32.500 0.154 0.000 0.755 214 K HN 0.718 nan 8.250 nan 0.000 0.465 215 H N -1.020 118.078 119.070 0.047 0.000 2.977 215 H HA 0.753 5.310 4.556 0.001 0.000 0.350 215 H C -1.421 173.955 175.328 0.080 0.000 1.238 215 H CA -1.072 55.010 56.048 0.056 0.000 1.124 215 H CB 1.789 31.578 29.762 0.046 0.000 1.866 215 H HN 0.002 nan 8.280 nan 0.000 0.550 216 A N 1.008 123.906 122.820 0.131 0.000 2.608 216 A HA 0.582 4.903 4.320 0.001 0.000 0.292 216 A C -1.677 176.016 177.584 0.182 0.000 1.066 216 A CA -0.784 51.328 52.037 0.125 0.000 0.676 216 A CB 1.410 20.548 19.000 0.230 0.000 1.277 216 A HN 0.589 nan 8.150 nan 0.000 0.413 217 I N 1.117 121.793 120.570 0.176 0.000 2.499 217 I HA 0.460 4.630 4.170 0.001 0.000 0.288 217 I C -1.043 175.182 176.117 0.181 0.000 1.048 217 I CA -0.971 60.414 61.300 0.143 0.000 1.062 217 I CB 2.012 40.070 38.000 0.096 0.000 1.238 217 I HN 0.296 nan 8.210 nan 0.000 0.426 218 V N 5.114 125.124 119.914 0.161 0.000 2.334 218 V HA 0.561 4.682 4.120 0.001 0.000 0.281 218 V C 0.431 176.561 176.094 0.060 0.000 1.016 218 V CA -0.528 61.865 62.300 0.156 0.000 0.832 218 V CB 1.384 33.272 31.823 0.108 0.000 0.999 218 V HN 0.832 nan 8.190 nan 0.000 0.439 219 A N 6.356 129.203 122.820 0.044 0.000 2.260 219 A HA 0.856 5.177 4.320 0.001 0.000 0.308 219 A C -0.653 176.907 177.584 -0.039 0.000 1.254 219 A CA -0.354 51.681 52.037 -0.005 0.000 0.874 219 A CB 0.552 19.548 19.000 -0.007 0.000 1.153 219 A HN 0.904 nan 8.150 nan 0.000 0.527 220 I N 2.017 122.543 120.570 -0.073 0.000 2.647 220 I HA 0.438 4.609 4.170 0.001 0.000 0.295 220 I C -0.070 175.976 176.117 -0.117 0.000 1.078 220 I CA -0.242 60.982 61.300 -0.126 0.000 1.048 220 I CB 2.311 40.207 38.000 -0.174 0.000 1.239 220 I HN 0.629 nan 8.210 nan 0.000 0.421 221 T N 5.578 120.060 114.554 -0.121 0.000 2.913 221 T HA 0.187 4.537 4.350 0.001 0.000 0.297 221 T C -0.169 174.458 174.700 -0.123 0.000 1.029 221 T CA -0.482 61.557 62.100 -0.101 0.000 1.104 221 T CB 0.577 69.399 68.868 -0.076 0.000 0.964 221 T HN 0.666 nan 8.240 nan 0.000 0.532 222 E N 1.443 121.562 120.200 -0.135 0.000 2.409 222 E HA 0.045 4.396 4.350 0.001 0.000 0.257 222 E C -0.179 176.321 176.600 -0.166 0.000 1.150 222 E CA -0.777 55.492 56.400 -0.219 0.000 0.942 222 E CB 0.137 29.655 29.700 -0.304 0.000 0.979 222 E HN 0.731 nan 8.360 nan 0.000 0.447 223 H N -0.456 118.555 119.070 -0.099 0.000 2.992 223 H HA -0.163 4.393 4.556 0.001 0.000 0.266 223 H C 0.327 175.619 175.328 -0.060 0.000 1.200 223 H CA 1.493 57.491 56.048 -0.083 0.000 1.135 223 H CB -1.481 28.209 29.762 -0.119 0.000 1.282 223 H HN 0.670 nan 8.280 nan 0.000 0.351 224 M N -1.698 117.892 119.600 -0.016 0.000 2.740 224 M HA 0.163 4.643 4.480 0.001 0.000 0.253 224 M C 0.681 176.980 176.300 -0.002 0.000 1.341 224 M CA 0.890 56.178 55.300 -0.019 0.000 1.176 224 M CB 1.146 33.681 32.600 -0.107 0.000 1.310 224 M HN 0.174 nan 8.290 nan 0.000 0.531 225 C N -0.478 118.803 119.300 -0.032 0.000 3.320 225 C HA 0.308 4.768 4.460 0.001 0.000 0.335 225 C C -1.123 173.853 174.990 -0.023 0.000 1.430 225 C CA -1.351 57.667 59.018 0.001 0.000 1.271 225 C CB 1.847 29.595 27.740 0.013 0.000 1.609 225 C HN 0.317 nan 8.230 nan 0.000 0.457 226 D N 1.204 121.605 120.400 0.002 0.000 2.316 226 D HA 0.256 4.896 4.640 0.001 0.000 0.245 226 D C 1.105 177.405 176.300 -0.001 0.000 1.171 226 D CA -0.011 53.988 54.000 -0.001 0.000 0.856 226 D CB 1.522 42.334 40.800 0.020 0.000 1.090 226 D HN 0.486 nan 8.370 nan 0.000 0.476 227 V N 1.534 121.432 119.914 -0.027 0.000 2.809 227 V HA -0.088 4.033 4.120 0.001 0.000 0.256 227 V C 1.338 177.417 176.094 -0.025 0.000 1.080 227 V CA 1.035 63.317 62.300 -0.030 0.000 1.102 227 V CB -0.188 31.602 31.823 -0.056 0.000 0.705 227 V HN 0.375 nan 8.190 nan 0.000 0.475 228 D N 0.315 120.704 120.400 -0.018 0.000 2.137 228 D HA -0.098 4.542 4.640 0.001 0.000 0.202 228 D C 2.213 178.522 176.300 0.014 0.000 0.970 228 D CA 1.218 55.191 54.000 -0.044 0.000 0.837 228 D CB -0.032 40.764 40.800 -0.007 0.000 0.981 228 D HN 0.438 nan 8.370 nan 0.000 0.475 229 E N 0.911 121.173 120.200 0.104 0.000 2.077 229 E HA -0.136 4.215 4.350 0.001 0.000 0.193 229 E C 2.235 178.936 176.600 0.168 0.000 0.989 229 E CA 0.291 56.795 56.400 0.173 0.000 0.800 229 E CB -0.353 29.411 29.700 0.106 0.000 0.746 229 E HN 0.214 nan 8.360 nan 0.000 0.452 230 L N 0.787 122.074 121.223 0.107 0.000 2.056 230 L HA -0.027 4.313 4.340 0.001 0.000 0.207 230 L C 2.151 179.112 176.870 0.151 0.000 1.078 230 L CA 2.029 56.951 54.840 0.137 0.000 0.749 230 L CB -0.803 41.312 42.059 0.093 0.000 0.901 230 L HN 0.028 nan 8.230 nan 0.000 0.433 231 A N -1.291 121.551 122.820 0.037 0.000 1.902 231 A HA -0.251 4.070 4.320 0.001 0.000 0.217 231 A C 2.101 179.670 177.584 -0.025 0.000 1.181 231 A CA 1.823 53.841 52.037 -0.032 0.000 0.623 231 A CB -1.059 17.873 19.000 -0.113 0.000 0.818 231 A HN 0.682 nan 8.150 nan 0.000 0.443 232 H N -2.105 117.011 119.070 0.077 0.000 2.265 232 H HA -0.171 4.386 4.556 0.001 0.000 0.295 232 H C 1.843 177.219 175.328 0.080 0.000 1.084 232 H CA 2.171 58.259 56.048 0.066 0.000 1.261 232 H CB -0.348 29.453 29.762 0.065 0.000 1.360 232 H HN 0.551 nan 8.280 nan 0.000 0.487 233 F N 1.202 121.225 119.950 0.121 0.000 2.063 233 F HA -0.291 4.236 4.527 0.001 0.000 0.298 233 F C 2.187 178.003 175.800 0.027 0.000 1.109 233 F CA 1.782 59.816 58.000 0.058 0.000 1.212 233 F CB -0.528 38.498 39.000 0.042 0.000 0.973 233 F HN 0.072 nan 8.300 nan 0.000 0.480 234 I N -0.014 120.595 120.570 0.066 0.000 2.226 234 I HA -0.288 3.883 4.170 0.001 0.000 0.245 234 I C 2.446 178.493 176.117 -0.116 0.000 1.100 234 I CA 1.798 63.059 61.300 -0.066 0.000 1.374 234 I CB -0.693 37.321 38.000 0.023 0.000 1.057 234 I HN 0.292 nan 8.210 nan 0.000 0.413 235 E N 1.572 121.741 120.200 -0.053 0.000 2.023 235 E HA -0.272 4.078 4.350 0.001 0.000 0.196 235 E C 2.165 178.718 176.600 -0.077 0.000 1.003 235 E CA 1.613 57.990 56.400 -0.040 0.000 0.809 235 E CB 0.066 29.771 29.700 0.009 0.000 0.755 235 E HN 0.291 nan 8.360 nan 0.000 0.449 236 K N 0.088 120.432 120.400 -0.093 0.000 2.034 236 K HA -0.216 4.104 4.320 0.001 0.000 0.214 236 K C 2.203 178.681 176.600 -0.203 0.000 1.051 236 K CA 1.891 58.099 56.287 -0.132 0.000 0.931 236 K CB -0.066 32.350 32.500 -0.139 0.000 0.715 236 K HN 0.149 nan 8.250 nan 0.000 0.446 237 E N -0.508 119.488 120.200 -0.341 0.000 2.158 237 E HA -0.098 4.252 4.350 0.001 0.000 0.191 237 E C 2.096 178.586 176.600 -0.184 0.000 0.982 237 E CA 1.683 57.892 56.400 -0.318 0.000 0.823 237 E CB -0.066 29.336 29.700 -0.496 0.000 0.766 237 E HN 0.536 nan 8.360 nan 0.000 0.468 238 T N -3.532 110.933 114.554 -0.149 0.000 3.015 238 T HA 0.269 4.619 4.350 0.001 0.000 0.250 238 T C 1.559 176.224 174.700 -0.059 0.000 1.057 238 T CA 0.877 62.923 62.100 -0.090 0.000 1.066 238 T CB 0.466 69.286 68.868 -0.079 0.000 0.959 238 T HN 0.210 nan 8.240 nan 0.000 0.488 239 G N 1.356 110.120 108.800 -0.060 0.000 2.143 239 G HA2 -0.225 3.736 3.960 0.001 0.000 0.249 239 G HA3 -0.225 3.736 3.960 0.001 0.000 0.249 239 G C 0.023 174.911 174.900 -0.019 0.000 0.981 239 G CA -0.017 45.061 45.100 -0.036 0.000 0.665 239 G HN 0.733 nan 8.290 nan 0.000 0.528 240 R N 0.989 121.477 120.500 -0.020 0.000 2.346 240 R HA 0.515 4.856 4.340 0.001 0.000 0.311 240 R C 0.322 176.621 176.300 -0.001 0.000 0.983 240 R CA -1.138 54.961 56.100 -0.002 0.000 0.880 240 R CB 0.634 30.936 30.300 0.004 0.000 1.100 240 R HN 0.431 nan 8.270 nan 0.000 0.453 241 E N 1.842 122.048 120.200 0.009 0.000 2.493 241 E HA 0.017 4.368 4.350 0.001 0.000 0.255 241 E C -0.831 175.769 176.600 -0.000 0.000 0.999 241 E CA 0.696 57.098 56.400 0.002 0.000 0.934 241 E CB 0.415 30.118 29.700 0.004 0.000 0.940 241 E HN 0.466 nan 8.360 nan 0.000 0.473 242 T N 5.931 120.474 114.554 -0.018 0.000 2.824 242 T HA 0.502 4.852 4.350 0.001 0.000 0.282 242 T C -0.698 173.967 174.700 -0.059 0.000 0.993 242 T CA -0.978 61.107 62.100 -0.026 0.000 0.967 242 T CB 1.084 69.937 68.868 -0.025 0.000 0.960 242 T HN 0.292 nan 8.240 nan 0.000 0.441 243 R N 1.389 121.860 120.500 -0.048 0.000 2.628 243 R HA 0.782 5.122 4.340 0.001 0.000 0.288 243 R C -0.924 175.346 176.300 -0.050 0.000 0.980 243 R CA -0.861 55.200 56.100 -0.064 0.000 0.891 243 R CB 1.976 32.246 30.300 -0.049 0.000 1.188 243 R HN 0.741 nan 8.270 nan 0.000 0.450 244 A N 1.558 124.339 122.820 -0.065 0.000 2.305 244 A HA 0.690 5.010 4.320 0.001 0.000 0.322 244 A C -0.512 177.044 177.584 -0.046 0.000 1.187 244 A CA -0.344 51.661 52.037 -0.053 0.000 0.825 244 A CB 0.773 19.735 19.000 -0.063 0.000 1.164 244 A HN 0.572 nan 8.150 nan 0.000 0.498 245 T N 1.680 116.210 114.554 -0.040 0.000 2.841 245 T HA 0.497 4.848 4.350 0.001 0.000 0.285 245 T C -0.756 173.916 174.700 -0.046 0.000 0.991 245 T CA -0.383 61.694 62.100 -0.037 0.000 0.966 245 T CB 1.394 70.245 68.868 -0.029 0.000 0.962 245 T HN 0.404 nan 8.240 nan 0.000 0.438 246 V N 5.040 124.925 119.914 -0.048 0.000 2.313 246 V HA 0.239 4.360 4.120 0.001 0.000 0.278 246 V C 1.368 177.428 176.094 -0.057 0.000 1.017 246 V CA -0.486 61.776 62.300 -0.063 0.000 0.823 246 V CB 0.764 32.544 31.823 -0.071 0.000 1.010 246 V HN 0.877 nan 8.190 nan 0.000 0.443 247 L N 3.834 125.020 121.223 -0.061 0.000 2.042 247 L HA 0.021 4.362 4.340 0.001 0.000 0.210 247 L C 1.886 178.720 176.870 -0.059 0.000 1.076 247 L CA 1.721 56.529 54.840 -0.053 0.000 0.749 247 L CB -0.707 41.317 42.059 -0.058 0.000 0.893 247 L HN 0.949 nan 8.230 nan 0.000 0.432 248 G N -0.496 108.244 108.800 -0.099 0.000 2.566 248 G HA2 -0.403 3.558 3.960 0.001 0.000 0.280 248 G HA3 -0.403 3.558 3.960 0.001 0.000 0.280 248 G C 0.339 175.146 174.900 -0.156 0.000 1.225 248 G CA 0.782 45.793 45.100 -0.148 0.000 0.966 248 G HN 0.478 nan 8.290 nan 0.000 0.560 249 H N 0.958 120.017 119.070 -0.018 0.000 2.561 249 H HA 0.113 4.669 4.556 0.001 0.000 0.278 249 H C 2.592 177.913 175.328 -0.012 0.000 1.014 249 H CA 1.262 57.303 56.048 -0.011 0.000 1.211 249 H CB -0.295 29.464 29.762 -0.004 0.000 1.365 249 H HN 0.569 nan 8.280 nan 0.000 0.594 250 I N -1.279 119.335 120.570 0.072 0.000 2.530 250 I HA -0.262 3.909 4.170 0.001 0.000 0.257 250 I C 1.699 177.830 176.117 0.023 0.000 1.179 250 I CA 1.390 62.714 61.300 0.041 0.000 1.440 250 I CB -0.274 37.736 38.000 0.016 0.000 1.087 250 I HN 0.167 nan 8.210 nan 0.000 0.440 251 Q N 0.868 120.670 119.800 0.003 0.000 2.124 251 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 251 Q C 2.161 178.165 176.000 0.007 0.000 0.977 251 Q CA 1.237 57.028 55.803 -0.019 0.000 0.850 251 Q CB -0.157 28.550 28.738 -0.053 0.000 0.901 251 Q HN 0.512 nan 8.270 nan 0.000 0.429 252 R N -0.068 120.462 120.500 0.051 0.000 2.236 252 R HA 0.073 4.414 4.340 0.001 0.000 0.208 252 R C 0.799 177.133 176.300 0.057 0.000 1.036 252 R CA 0.687 56.830 56.100 0.073 0.000 1.001 252 R CB 0.115 30.508 30.300 0.154 0.000 0.896 252 R HN 0.159 nan 8.270 nan 0.000 0.464 253 G N -1.063 107.765 108.800 0.047 0.000 2.932 253 G HA2 0.568 4.529 3.960 0.001 0.000 0.283 253 G HA3 0.568 4.529 3.960 0.001 0.000 0.283 253 G C -0.445 174.472 174.900 0.028 0.000 1.336 253 G CA -0.008 45.114 45.100 0.037 0.000 1.056 253 G HN 0.319 nan 8.290 nan 0.000 0.522 254 G N -1.517 107.300 108.800 0.028 0.000 2.603 254 G HA2 0.289 4.250 3.960 0.001 0.000 0.686 254 G HA3 0.289 4.250 3.960 0.001 0.000 0.686 254 G C 0.028 174.946 174.900 0.030 0.000 1.286 254 G CA 0.137 45.251 45.100 0.024 0.000 0.871 254 G HN 1.552 nan 8.290 nan 0.000 0.568 255 S N 1.867 117.583 115.700 0.026 0.000 2.516 255 S HA 0.535 5.006 4.470 0.001 0.000 0.282 255 S C -1.355 173.266 174.600 0.036 0.000 1.286 255 S CA -0.334 57.883 58.200 0.030 0.000 1.066 255 S CB 0.380 63.593 63.200 0.022 0.000 0.884 255 S HN 0.654 nan 8.310 nan 0.000 0.491 256 P HA 0.074 nan 4.420 nan 0.000 0.268 256 P C 0.159 177.493 177.300 0.057 0.000 1.204 256 P CA -0.363 62.774 63.100 0.061 0.000 0.768 256 P CB 0.270 32.013 31.700 0.073 0.000 0.842 257 V N 1.469 121.425 119.914 0.071 0.000 3.319 257 V HA 0.166 4.286 4.120 0.001 0.000 0.303 257 V C -1.491 174.641 176.094 0.063 0.000 1.094 257 V CA -1.439 60.897 62.300 0.060 0.000 1.106 257 V CB -0.751 31.110 31.823 0.064 0.000 1.099 257 V HN 0.310 nan 8.190 nan 0.000 0.476 258 P HA -0.194 nan 4.420 nan 0.000 0.214 258 P C 1.569 178.874 177.300 0.010 0.000 1.169 258 P CA 2.188 65.294 63.100 0.010 0.000 0.908 258 P CB -0.245 31.450 31.700 -0.009 0.000 0.791 259 Y N 0.810 121.044 120.300 -0.110 0.000 2.029 259 Y HA -0.338 4.213 4.550 0.001 0.000 0.269 259 Y C 2.160 178.037 175.900 -0.038 0.000 1.201 259 Y CA 2.121 60.129 58.100 -0.153 0.000 1.115 259 Y CB -0.909 37.326 38.460 -0.375 0.000 0.945 259 Y HN -0.062 nan 8.280 nan 0.000 0.497 260 D N -0.544 120.019 120.400 0.272 0.000 2.123 260 D HA -0.168 4.472 4.640 0.001 0.000 0.196 260 D C 2.324 178.684 176.300 0.099 0.000 0.992 260 D CA 1.432 55.570 54.000 0.230 0.000 0.833 260 D CB -0.251 40.678 40.800 0.215 0.000 0.954 260 D HN 0.428 nan 8.370 nan 0.000 0.455 261 R N 0.073 120.605 120.500 0.054 0.000 2.073 261 R HA -0.059 4.281 4.340 0.001 0.000 0.234 261 R C 2.589 178.882 176.300 -0.011 0.000 1.134 261 R CA 0.785 56.900 56.100 0.025 0.000 0.952 261 R CB -0.222 30.087 30.300 0.014 0.000 0.850 261 R HN 0.244 nan 8.270 nan 0.000 0.433 262 I N 0.458 120.988 120.570 -0.067 0.000 2.113 262 I HA -0.288 3.883 4.170 0.001 0.000 0.238 262 I C 2.357 178.405 176.117 -0.114 0.000 1.070 262 I CA 0.813 62.044 61.300 -0.116 0.000 1.332 262 I CB -0.385 37.493 38.000 -0.204 0.000 1.044 262 I HN 0.125 nan 8.210 nan 0.000 0.402 263 L N 1.528 122.658 121.223 -0.155 0.000 1.978 263 L HA -0.254 4.086 4.340 0.001 0.000 0.218 263 L C 2.576 179.458 176.870 0.020 0.000 1.075 263 L CA 2.413 57.210 54.840 -0.072 0.000 0.767 263 L CB -0.931 41.150 42.059 0.037 0.000 0.890 263 L HN 0.246 nan 8.230 nan 0.000 0.434 264 A N -1.972 120.879 122.820 0.052 0.000 1.972 264 A HA -0.189 4.131 4.320 0.001 0.000 0.219 264 A C 2.410 180.024 177.584 0.050 0.000 1.169 264 A CA 1.985 54.064 52.037 0.070 0.000 0.635 264 A CB -0.876 18.173 19.000 0.082 0.000 0.810 264 A HN 0.560 nan 8.150 nan 0.000 0.446 265 S N -0.628 115.087 115.700 0.024 0.000 2.355 265 S HA -0.111 4.360 4.470 0.001 0.000 0.222 265 S C 2.207 176.821 174.600 0.023 0.000 1.031 265 S CA 1.106 59.318 58.200 0.020 0.000 0.993 265 S CB -0.244 62.956 63.200 0.001 0.000 0.859 265 S HN 0.610 nan 8.310 nan 0.000 0.453 266 R N 1.019 121.522 120.500 0.005 0.000 2.066 266 R HA 0.102 4.443 4.340 0.001 0.000 0.232 266 R C 2.311 178.645 176.300 0.057 0.000 1.131 266 R CA 1.029 57.132 56.100 0.005 0.000 0.955 266 R CB -0.814 29.457 30.300 -0.049 0.000 0.851 266 R HN 0.437 nan 8.270 nan 0.000 0.432 267 M N 0.455 120.094 119.600 0.066 0.000 2.149 267 M HA -0.082 4.399 4.480 0.001 0.000 0.261 267 M C 2.371 178.754 176.300 0.137 0.000 1.064 267 M CA 1.872 57.251 55.300 0.130 0.000 1.102 267 M CB -0.638 32.036 32.600 0.122 0.000 1.369 267 M HN 0.334 nan 8.290 nan 0.000 0.408 268 G N -0.157 108.699 108.800 0.094 0.000 2.408 268 G HA2 -0.067 3.894 3.960 0.001 0.000 0.217 268 G HA3 -0.067 3.894 3.960 0.001 0.000 0.217 268 G C 1.625 176.568 174.900 0.072 0.000 1.150 268 G CA 0.893 46.037 45.100 0.073 0.000 0.776 268 G HN 0.530 nan 8.290 nan 0.000 0.542 269 A N 0.008 122.878 122.820 0.084 0.000 1.873 269 A HA 0.009 4.330 4.320 0.001 0.000 0.215 269 A C 2.215 179.861 177.584 0.103 0.000 1.186 269 A CA 1.611 53.695 52.037 0.079 0.000 0.616 269 A CB -0.731 18.312 19.000 0.072 0.000 0.823 269 A HN 0.395 nan 8.150 nan 0.000 0.442 270 Y N 0.912 121.205 120.300 -0.012 0.000 2.165 270 Y HA -0.158 4.393 4.550 0.001 0.000 0.286 270 Y C 2.626 178.503 175.900 -0.038 0.000 1.155 270 Y CA 1.090 59.174 58.100 -0.027 0.000 1.164 270 Y CB -0.643 37.801 38.460 -0.027 0.000 0.978 270 Y HN 0.304 nan 8.280 nan 0.000 0.513 271 A N 0.004 122.811 122.820 -0.020 0.000 2.019 271 A HA -0.151 4.169 4.320 0.001 0.000 0.219 271 A C 2.150 179.670 177.584 -0.106 0.000 1.164 271 A CA 1.746 53.718 52.037 -0.108 0.000 0.644 271 A CB -0.847 18.143 19.000 -0.017 0.000 0.805 271 A HN 0.482 nan 8.150 nan 0.000 0.449 272 I N 0.098 120.635 120.570 -0.055 0.000 2.353 272 I HA -0.130 4.040 4.170 0.001 0.000 0.248 272 I C 1.608 177.688 176.117 -0.060 0.000 1.119 272 I CA 1.284 62.561 61.300 -0.037 0.000 1.417 272 I CB -1.320 36.677 38.000 -0.005 0.000 1.078 272 I HN 0.241 nan 8.210 nan 0.000 0.421 273 D N 0.913 121.261 120.400 -0.086 0.000 2.144 273 D HA -0.108 4.533 4.640 0.001 0.000 0.199 273 D C 2.449 178.659 176.300 -0.149 0.000 0.984 273 D CA 0.975 54.917 54.000 -0.095 0.000 0.834 273 D CB -0.080 40.682 40.800 -0.064 0.000 0.955 273 D HN 0.259 nan 8.370 nan 0.000 0.465 274 L N 0.088 121.140 121.223 -0.284 0.000 2.072 274 L HA -0.081 4.259 4.340 0.001 0.000 0.205 274 L C 2.564 179.422 176.870 -0.020 0.000 1.079 274 L CA 0.520 55.217 54.840 -0.238 0.000 0.752 274 L CB -0.292 41.471 42.059 -0.493 0.000 0.906 274 L HN 0.057 nan 8.230 nan 0.000 0.436 275 L N -0.361 120.823 121.223 -0.065 0.000 2.046 275 L HA -0.237 4.104 4.340 0.001 0.000 0.208 275 L C 2.540 179.393 176.870 -0.029 0.000 1.077 275 L CA 1.320 56.144 54.840 -0.027 0.000 0.747 275 L CB -0.327 41.717 42.059 -0.026 0.000 0.896 275 L HN 0.309 nan 8.230 nan 0.000 0.432 276 L N -0.548 120.655 121.223 -0.033 0.000 2.093 276 L HA -0.141 4.200 4.340 0.001 0.000 0.208 276 L C 2.567 179.408 176.870 -0.049 0.000 1.085 276 L CA 1.007 55.828 54.840 -0.033 0.000 0.755 276 L CB -0.636 41.409 42.059 -0.023 0.000 0.904 276 L HN 0.221 nan 8.230 nan 0.000 0.435 277 A N -0.483 122.309 122.820 -0.046 0.000 2.239 277 A HA 0.193 4.514 4.320 0.001 0.000 0.209 277 A C 1.780 179.201 177.584 -0.272 0.000 1.171 277 A CA 0.978 52.957 52.037 -0.096 0.000 0.768 277 A CB -0.534 18.479 19.000 0.021 0.000 0.790 277 A HN 0.591 nan 8.150 nan 0.000 0.478 278 G N -2.662 106.002 108.800 -0.227 0.000 2.194 278 G HA2 -0.272 3.688 3.960 0.001 0.000 0.236 278 G HA3 -0.272 3.688 3.960 0.001 0.000 0.236 278 G C 0.117 174.834 174.900 -0.304 0.000 0.987 278 G CA 0.129 45.061 45.100 -0.279 0.000 0.635 278 G HN 0.473 nan 8.290 nan 0.000 0.520 279 Y N 0.809 121.061 120.300 -0.079 0.000 2.357 279 Y HA 0.465 5.016 4.550 0.001 0.000 0.340 279 Y C 1.223 177.093 175.900 -0.050 0.000 1.260 279 Y CA 0.716 58.776 58.100 -0.067 0.000 1.425 279 Y CB 1.117 39.501 38.460 -0.126 0.000 1.326 279 Y HN 0.468 nan 8.280 nan 0.000 0.580 280 G N -1.387 107.508 108.800 0.158 0.000 2.698 280 G HA2 0.430 4.391 3.960 0.001 0.000 0.293 280 G HA3 0.430 4.391 3.960 0.001 0.000 0.293 280 G C 0.046 174.998 174.900 0.087 0.000 1.437 280 G CA -0.453 44.700 45.100 0.087 0.000 0.852 280 G HN 1.102 nan 8.290 nan 0.000 0.499 281 G N 0.037 108.875 108.800 0.063 0.000 2.341 281 G HA2 -0.225 3.735 3.960 0.001 0.000 0.292 281 G HA3 -0.225 3.735 3.960 0.001 0.000 0.292 281 G C 0.438 175.359 174.900 0.036 0.000 1.021 281 G CA 0.769 45.899 45.100 0.049 0.000 0.905 281 G HN 0.598 nan 8.290 nan 0.000 0.508 282 R N -0.838 119.676 120.500 0.023 0.000 2.720 282 R HA 0.759 5.100 4.340 0.001 0.000 0.272 282 R C 0.465 176.719 176.300 -0.077 0.000 0.991 282 R CA -0.425 55.688 56.100 0.021 0.000 1.010 282 R CB 1.016 31.353 30.300 0.061 0.000 1.141 282 R HN 0.827 nan 8.270 nan 0.000 0.494 283 C N -0.903 118.359 119.300 -0.062 0.000 2.609 283 C HA 0.724 5.185 4.460 0.001 0.000 0.313 283 C C 0.049 175.045 174.990 0.010 0.000 1.175 283 C CA -0.864 58.061 59.018 -0.154 0.000 1.434 283 C CB 0.904 28.404 27.740 -0.401 0.000 2.005 283 C HN 0.476 nan 8.230 nan 0.000 0.471 284 V N 3.309 123.259 119.914 0.060 0.000 2.785 284 V HA 0.922 5.043 4.120 0.001 0.000 0.300 284 V C 0.971 177.167 176.094 0.170 0.000 1.062 284 V CA 0.871 63.262 62.300 0.150 0.000 1.029 284 V CB 1.306 33.258 31.823 0.215 0.000 1.024 284 V HN 1.462 nan 8.190 nan 0.000 0.477 285 G N 1.792 110.671 108.800 0.132 0.000 2.646 285 G HA2 0.587 4.547 3.960 0.001 0.000 0.291 285 G HA3 0.587 4.547 3.960 0.001 0.000 0.291 285 G C -1.793 173.152 174.900 0.076 0.000 1.445 285 G CA -0.567 44.614 45.100 0.136 0.000 0.814 285 G HN 0.663 nan 8.290 nan 0.000 0.495 286 I N 0.229 120.858 120.570 0.098 0.000 2.378 286 I HA 0.575 4.745 4.170 0.001 0.000 0.291 286 I C -0.971 175.188 176.117 0.070 0.000 0.992 286 I CA -0.643 60.703 61.300 0.078 0.000 1.154 286 I CB 1.672 39.765 38.000 0.155 0.000 1.315 286 I HN 0.510 nan 8.210 nan 0.000 0.448 287 Q N 5.557 125.382 119.800 0.041 0.000 2.274 287 Q HA 0.333 4.674 4.340 0.001 0.000 0.268 287 Q C -0.591 175.426 176.000 0.029 0.000 1.015 287 Q CA -0.562 55.261 55.803 0.035 0.000 0.775 287 Q CB 1.609 30.373 28.738 0.045 0.000 1.256 287 Q HN 0.763 nan 8.270 nan 0.000 0.442 288 N N 3.342 122.063 118.700 0.035 0.000 2.699 288 N HA -0.242 4.498 4.740 0.001 0.000 0.256 288 N C -0.928 174.606 175.510 0.040 0.000 0.993 288 N CA 0.761 53.835 53.050 0.039 0.000 0.759 288 N CB -0.411 38.090 38.487 0.024 0.000 0.906 288 N HN 0.712 nan 8.380 nan 0.000 0.541 289 E N -5.421 114.816 120.200 0.061 0.000 2.883 289 E HA -0.309 4.042 4.350 0.001 0.000 0.271 289 E C 0.222 176.822 176.600 0.001 0.000 1.049 289 E CA 1.740 58.171 56.400 0.052 0.000 0.817 289 E CB -2.243 27.485 29.700 0.046 0.000 1.407 289 E HN 0.897 nan 8.360 nan 0.000 0.434 290 Q N 0.214 120.006 119.800 -0.013 0.000 2.365 290 Q HA 0.728 5.068 4.340 0.001 0.000 0.269 290 Q C 0.071 176.009 176.000 -0.102 0.000 1.061 290 Q CA -0.599 55.167 55.803 -0.062 0.000 0.816 290 Q CB 1.296 30.008 28.738 -0.043 0.000 1.325 290 Q HN 0.231 nan 8.270 nan 0.000 0.446 291 L N 1.998 123.088 121.223 -0.221 0.000 2.367 291 L HA 0.634 4.975 4.340 0.001 0.000 0.275 291 L C 0.408 177.117 176.870 -0.268 0.000 1.129 291 L CA -0.442 54.167 54.840 -0.385 0.000 0.839 291 L CB 0.968 42.526 42.059 -0.835 0.000 1.133 291 L HN 0.754 nan 8.230 nan 0.000 0.453 292 V N 0.361 120.211 119.914 -0.107 0.000 3.160 292 V HA 0.734 4.855 4.120 0.001 0.000 0.310 292 V C -1.118 174.982 176.094 0.011 0.000 1.181 292 V CA -0.796 61.482 62.300 -0.036 0.000 1.047 292 V CB 2.031 33.783 31.823 -0.119 0.000 1.068 292 V HN 0.915 nan 8.190 nan 0.000 0.441 293 H N -0.522 118.378 119.070 -0.283 0.000 2.930 293 H HA 0.875 5.431 4.556 0.001 0.000 0.371 293 H C -1.236 173.775 175.328 -0.529 0.000 1.169 293 H CA -0.737 55.099 56.048 -0.352 0.000 1.157 293 H CB 1.953 31.584 29.762 -0.219 0.000 1.789 293 H HN 0.888 nan 8.280 nan 0.000 0.547 294 H N 0.719 119.743 119.070 -0.077 0.000 2.894 294 H HA 0.225 4.782 4.556 0.001 0.000 0.368 294 H C -0.948 174.364 175.328 -0.025 0.000 1.181 294 H CA -0.989 55.009 56.048 -0.085 0.000 1.146 294 H CB 1.909 31.654 29.762 -0.030 0.000 1.839 294 H HN 0.804 nan 8.280 nan 0.000 0.557 295 D N 0.273 120.760 120.400 0.145 0.000 2.424 295 D HA 0.058 4.699 4.640 0.001 0.000 0.244 295 D C 1.269 177.622 176.300 0.088 0.000 1.134 295 D CA 0.001 54.054 54.000 0.089 0.000 0.881 295 D CB 0.695 41.535 40.800 0.066 0.000 1.191 295 D HN 0.414 nan 8.370 nan 0.000 0.445 296 I N 3.682 124.284 120.570 0.053 0.000 2.286 296 I HA -0.240 3.931 4.170 0.001 0.000 0.248 296 I C 1.718 177.881 176.117 0.077 0.000 1.115 296 I CA 0.446 61.771 61.300 0.040 0.000 1.392 296 I CB -0.073 37.926 38.000 -0.002 0.000 1.065 296 I HN 0.620 nan 8.210 nan 0.000 0.418 297 I N 0.583 121.189 120.570 0.061 0.000 2.530 297 I HA -0.268 3.903 4.170 0.001 0.000 0.257 297 I C 1.558 177.699 176.117 0.040 0.000 1.179 297 I CA 1.504 62.835 61.300 0.051 0.000 1.440 297 I CB -1.341 36.681 38.000 0.037 0.000 1.087 297 I HN 0.294 nan 8.210 nan 0.000 0.440 298 D N 1.125 121.545 120.400 0.033 0.000 2.271 298 D HA 0.070 4.710 4.640 0.001 0.000 0.206 298 D C 2.213 178.513 176.300 0.001 0.000 0.967 298 D CA 1.021 55.020 54.000 -0.002 0.000 0.867 298 D CB 0.131 40.908 40.800 -0.038 0.000 0.960 298 D HN 0.312 nan 8.370 nan 0.000 0.509 299 A N 0.497 123.353 122.820 0.060 0.000 2.030 299 A HA 0.361 4.682 4.320 0.001 0.000 0.215 299 A C 1.401 179.059 177.584 0.122 0.000 1.164 299 A CA 0.753 52.858 52.037 0.114 0.000 0.697 299 A CB -0.393 18.758 19.000 0.251 0.000 0.827 299 A HN 0.204 nan 8.150 nan 0.000 0.457 300 I N 0.000 120.640 120.570 0.117 0.000 2.984 300 I HA 0.000 4.171 4.170 0.001 0.000 0.288 300 I CA 0.000 61.356 61.300 0.093 0.000 1.566 300 I CB 0.000 38.074 38.000 0.123 0.000 1.214 300 I HN 0.000 nan 8.210 nan 0.000 0.494