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 3agj_1_G DATA FIRST_RESID 3 DATA SEQUENCE EKPHMNLVVI GHVDHGKSTL VGHLLYRLGY IEEKKLKELE EQAKSRGKES DATA SEQUENCE FKFAWILDKM KEERERGITI DLTFMKFETK KYVFTIIDAP GHRDFVKNMI DATA SEQUENCE TGASQADAAI LVVSARKGEF EAGMSTEGQT REHLLLARTM GIEQIIVAVN DATA SEQUENCE KMDAPDVNYD QKRYEFVVSV LKKFMKGLGY QVDKIPFIPV SAWKGDNLIE DATA SEQUENCE RSPNMPWYNG PTLVEALDQL QPPAKPVDKP LRIPVQNVYS IPGAGTVPVG DATA SEQUENCE RVETGVLRVG DKVVFMPPGV VGEVRSIEMH YQQLQQAEPG DNIGFAVRGV DATA SEQUENCE SKSDIKRGDV AGHLDKPPTV AEEFEARIFV IWHPSAITVG YTPVIHVHTA DATA SEQUENCE SVSSRIIEIK AKLDPKTGQV VEQNPQFLKA GDAAIVRFKP VKPLVVEKFS DATA SEQUENCE EIPQLGRFAM RDMNRTVGIG IVTDVKPAKV DI 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.595 176.600 -0.008 0.000 1.382 3 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 3 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 4 K N 2.060 122.455 120.400 -0.009 0.000 2.326 4 K HA 0.621 4.942 4.320 0.002 0.000 0.275 4 K C -2.225 174.394 176.600 0.032 0.000 1.018 4 K CA -1.369 54.910 56.287 -0.012 0.000 0.962 4 K CB 0.598 33.070 32.500 -0.047 0.000 0.953 4 K HN 0.220 nan 8.250 nan 0.000 0.475 5 P HA -0.141 nan 4.420 nan 0.000 0.269 5 P C -0.924 176.405 177.300 0.048 0.000 1.211 5 P CA 0.220 63.386 63.100 0.109 0.000 0.781 5 P CB 0.338 32.167 31.700 0.215 0.000 0.877 6 H N 2.973 121.972 119.070 -0.120 0.000 2.476 6 H HA 0.488 5.046 4.556 0.002 0.000 0.328 6 H C -1.067 174.126 175.328 -0.225 0.000 1.073 6 H CA -0.485 55.445 56.048 -0.197 0.000 1.229 6 H CB 0.626 30.287 29.762 -0.168 0.000 1.432 6 H HN 0.310 nan 8.280 nan 0.000 0.477 7 M N 4.072 123.099 119.600 -0.956 0.000 2.464 7 M HA 0.239 4.720 4.480 0.002 0.000 0.308 7 M C -0.594 175.393 176.300 -0.521 0.000 1.127 7 M CA -0.950 53.954 55.300 -0.661 0.000 0.913 7 M CB 2.033 34.377 32.600 -0.427 0.000 1.689 7 M HN 0.584 nan 8.290 nan 0.000 0.445 8 N N 3.360 121.904 118.700 -0.261 0.000 2.455 8 N HA 0.486 5.227 4.740 0.002 0.000 0.280 8 N C -1.423 174.105 175.510 0.031 0.000 1.055 8 N CA -0.158 52.875 53.050 -0.028 0.000 0.961 8 N CB 1.933 40.459 38.487 0.065 0.000 1.121 8 N HN 0.567 nan 8.380 nan 0.000 0.476 9 L N 2.243 123.503 121.223 0.061 0.000 2.376 9 L HA 0.402 4.744 4.340 0.002 0.000 0.275 9 L C -0.870 176.008 176.870 0.013 0.000 0.987 9 L CA -0.760 54.089 54.840 0.014 0.000 0.828 9 L CB 2.121 44.149 42.059 -0.052 0.000 1.249 9 L HN 0.153 nan 8.230 nan 0.000 0.409 10 V N 5.450 125.363 119.914 -0.003 0.000 2.483 10 V HA 0.494 4.615 4.120 0.002 0.000 0.295 10 V C -0.460 175.617 176.094 -0.028 0.000 1.035 10 V CA -0.366 61.923 62.300 -0.019 0.000 0.896 10 V CB 2.239 34.051 31.823 -0.018 0.000 0.986 10 V HN 0.422 nan 8.190 nan 0.000 0.447 11 V N 8.156 128.052 119.914 -0.031 0.000 2.328 11 V HA 0.505 4.626 4.120 0.002 0.000 0.278 11 V C 0.070 176.163 176.094 -0.001 0.000 1.021 11 V CA -0.334 61.959 62.300 -0.013 0.000 0.838 11 V CB 0.940 32.762 31.823 -0.002 0.000 0.999 11 V HN 0.765 nan 8.190 nan 0.000 0.447 12 I N 1.790 122.374 120.570 0.024 0.000 2.957 12 I HA 1.121 5.292 4.170 0.002 0.000 0.310 12 I C 0.147 176.371 176.117 0.179 0.000 1.063 12 I CA -0.772 60.578 61.300 0.084 0.000 1.033 12 I CB 2.556 40.572 38.000 0.026 0.000 1.230 12 I HN 0.756 nan 8.210 nan 0.000 0.447 13 G N 0.930 109.943 108.800 0.355 0.000 2.350 13 G HA2 0.159 4.120 3.960 0.002 0.000 0.304 13 G HA3 0.159 4.120 3.960 0.002 0.000 0.304 13 G C -1.688 173.173 174.900 -0.065 0.000 1.421 13 G CA -0.916 44.261 45.100 0.129 0.000 0.934 13 G HN 1.147 nan 8.290 nan 0.000 0.632 14 H N -0.852 117.955 119.070 -0.439 0.000 2.895 14 H HA 0.385 4.942 4.556 0.002 0.000 0.371 14 H C 1.096 176.189 175.328 -0.391 0.000 1.219 14 H CA 1.003 56.664 56.048 -0.646 0.000 1.431 14 H CB 1.145 30.234 29.762 -1.123 0.000 1.414 14 H HN 0.784 nan 8.280 nan 0.000 0.617 15 V N 3.498 122.946 119.914 -0.777 0.000 2.599 15 V HA -0.054 4.067 4.120 0.002 0.000 0.300 15 V C 0.111 176.227 176.094 0.036 0.000 1.034 15 V CA 0.954 63.084 62.300 -0.282 0.000 1.115 15 V CB -0.060 31.581 31.823 -0.304 0.000 0.934 15 V HN 1.133 nan 8.190 nan 0.000 0.485 16 D N 3.000 123.476 120.400 0.127 0.000 3.046 16 D HA -0.214 4.427 4.640 0.002 0.000 0.210 16 D C 0.926 177.370 176.300 0.240 0.000 1.124 16 D CA 1.697 55.807 54.000 0.183 0.000 0.986 16 D CB -1.360 39.546 40.800 0.176 0.000 1.118 16 D HN 0.960 nan 8.370 nan 0.000 0.416 17 H N -0.365 118.753 119.070 0.080 0.000 2.563 17 H HA 0.221 4.778 4.556 0.002 0.000 0.272 17 H C 1.665 177.027 175.328 0.057 0.000 1.005 17 H CA 0.678 56.773 56.048 0.078 0.000 1.171 17 H CB 0.304 30.130 29.762 0.106 0.000 1.351 17 H HN 0.359 nan 8.280 nan 0.000 0.602 18 G N 1.190 110.083 108.800 0.156 0.000 2.309 18 G HA2 -0.215 3.747 3.960 0.002 0.000 0.183 18 G HA3 -0.215 3.747 3.960 0.002 0.000 0.183 18 G C 0.738 175.706 174.900 0.112 0.000 1.063 18 G CA 0.061 45.221 45.100 0.101 0.000 0.768 18 G HN 0.325 nan 8.290 nan 0.000 0.490 19 K N 0.016 120.487 120.400 0.118 0.000 2.021 19 K HA 0.092 4.413 4.320 0.002 0.000 0.205 19 K C 2.620 179.276 176.600 0.094 0.000 1.047 19 K CA 1.379 57.724 56.287 0.097 0.000 0.943 19 K CB -0.167 32.388 32.500 0.091 0.000 0.725 19 K HN 0.254 nan 8.250 nan 0.000 0.439 20 S N 0.415 116.185 115.700 0.116 0.000 2.368 20 S HA -0.149 4.322 4.470 0.002 0.000 0.224 20 S C 2.088 176.789 174.600 0.168 0.000 1.029 20 S CA 1.706 59.988 58.200 0.137 0.000 0.988 20 S CB -0.303 63.002 63.200 0.175 0.000 0.838 20 S HN 0.401 nan 8.310 nan 0.000 0.462 21 T N 1.929 116.591 114.554 0.180 0.000 2.788 21 T HA -0.059 4.292 4.350 0.002 0.000 0.268 21 T C 1.757 176.578 174.700 0.201 0.000 1.044 21 T CA 1.165 63.411 62.100 0.244 0.000 1.139 21 T CB -0.424 68.568 68.868 0.207 0.000 0.867 21 T HN 0.221 nan 8.240 nan 0.000 0.454 22 L N 1.288 122.593 121.223 0.137 0.000 1.961 22 L HA 0.030 4.371 4.340 0.002 0.000 0.210 22 L C 2.561 179.451 176.870 0.032 0.000 1.072 22 L CA 1.782 56.676 54.840 0.089 0.000 0.749 22 L CB -1.251 40.847 42.059 0.064 0.000 0.889 22 L HN 0.128 nan 8.230 nan 0.000 0.432 23 V N 0.721 120.649 119.914 0.024 0.000 2.453 23 V HA -0.291 3.830 4.120 0.002 0.000 0.252 23 V C 2.579 178.661 176.094 -0.020 0.000 1.068 23 V CA 1.932 64.222 62.300 -0.016 0.000 1.070 23 V CB -1.579 30.252 31.823 0.014 0.000 0.664 23 V HN 0.729 nan 8.190 nan 0.000 0.461 24 G N -1.842 106.980 108.800 0.037 0.000 2.394 24 G HA2 -0.281 3.680 3.960 0.002 0.000 0.215 24 G HA3 -0.281 3.680 3.960 0.002 0.000 0.215 24 G C 1.480 176.319 174.900 -0.101 0.000 1.165 24 G CA 0.918 46.045 45.100 0.045 0.000 0.784 24 G HN 0.574 nan 8.290 nan 0.000 0.535 25 H N 0.172 118.991 119.070 -0.419 0.000 2.326 25 H HA 0.063 4.621 4.556 0.002 0.000 0.301 25 H C 2.440 177.588 175.328 -0.300 0.000 1.081 25 H CA 1.169 56.802 56.048 -0.691 0.000 1.334 25 H CB -0.517 28.831 29.762 -0.691 0.000 1.385 25 H HN 0.199 nan 8.280 nan 0.000 0.504 26 L N 0.276 121.378 121.223 -0.201 0.000 1.997 26 L HA -0.197 4.144 4.340 0.002 0.000 0.216 26 L C 2.271 178.998 176.870 -0.239 0.000 1.074 26 L CA 1.683 56.366 54.840 -0.262 0.000 0.763 26 L CB -0.751 41.131 42.059 -0.294 0.000 0.890 26 L HN 0.319 nan 8.230 nan 0.000 0.434 27 L N -1.816 119.299 121.223 -0.180 0.000 2.265 27 L HA -0.233 4.108 4.340 0.002 0.000 0.215 27 L C 2.418 179.342 176.870 0.090 0.000 1.117 27 L CA 1.189 55.990 54.840 -0.064 0.000 0.782 27 L CB -0.610 41.436 42.059 -0.021 0.000 0.914 27 L HN 0.451 nan 8.230 nan 0.000 0.441 28 Y N 0.926 121.165 120.300 -0.101 0.000 2.184 28 Y HA -0.142 4.409 4.550 0.001 0.000 0.290 28 Y C 2.719 178.560 175.900 -0.098 0.000 1.129 28 Y CA 1.365 59.422 58.100 -0.072 0.000 1.144 28 Y CB -0.061 38.335 38.460 -0.107 0.000 0.995 28 Y HN -0.027 nan 8.280 nan 0.000 0.513 29 R N -0.056 120.264 120.500 -0.300 0.000 2.153 29 R HA -0.010 4.331 4.340 0.002 0.000 0.218 29 R C 2.109 178.264 176.300 -0.242 0.000 1.072 29 R CA 0.941 56.821 56.100 -0.368 0.000 0.990 29 R CB -0.575 29.522 30.300 -0.339 0.000 0.889 29 R HN 0.394 nan 8.270 nan 0.000 0.452 30 L N 0.263 121.402 121.223 -0.139 0.000 2.551 30 L HA 0.030 4.371 4.340 0.002 0.000 0.228 30 L C 0.915 177.729 176.870 -0.093 0.000 1.153 30 L CA 0.676 55.500 54.840 -0.026 0.000 0.851 30 L CB -0.166 41.973 42.059 0.133 0.000 0.959 30 L HN 0.435 nan 8.230 nan 0.000 0.451 31 G N -1.276 107.428 108.800 -0.160 0.000 2.160 31 G HA2 -0.335 3.626 3.960 0.002 0.000 0.244 31 G HA3 -0.335 3.626 3.960 0.002 0.000 0.244 31 G C 0.249 175.027 174.900 -0.203 0.000 1.022 31 G CA 0.051 45.012 45.100 -0.232 0.000 0.741 31 G HN 0.385 nan 8.290 nan 0.000 0.508 32 Y N -0.589 119.702 120.300 -0.016 0.000 2.490 32 Y HA 0.495 5.046 4.550 0.002 0.000 0.281 32 Y C 1.464 177.412 175.900 0.080 0.000 1.174 32 Y CA 0.241 58.371 58.100 0.049 0.000 1.295 32 Y CB 0.477 38.985 38.460 0.080 0.000 1.062 32 Y HN 0.349 nan 8.280 nan 0.000 0.522 33 I N -0.016 120.678 120.570 0.208 0.000 2.447 33 I HA 0.183 4.355 4.170 0.002 0.000 0.287 33 I C -0.419 175.838 176.117 0.234 0.000 1.023 33 I CA -0.951 60.499 61.300 0.251 0.000 1.083 33 I CB 1.674 39.891 38.000 0.361 0.000 1.245 33 I HN -0.185 nan 8.210 nan 0.000 0.434 34 E N 3.650 123.954 120.200 0.172 0.000 2.452 34 E HA -0.046 4.305 4.350 0.002 0.000 0.261 34 E C 0.670 177.396 176.600 0.210 0.000 0.987 34 E CA 0.477 56.965 56.400 0.147 0.000 0.926 34 E CB 0.583 30.344 29.700 0.102 0.000 0.934 34 E HN 0.425 nan 8.360 nan 0.000 0.452 35 E N 2.723 123.049 120.200 0.210 0.000 2.268 35 E HA -0.196 4.155 4.350 0.002 0.000 0.195 35 E C 2.000 178.677 176.600 0.128 0.000 0.995 35 E CA 1.562 58.095 56.400 0.222 0.000 0.836 35 E CB 0.005 29.819 29.700 0.191 0.000 0.763 35 E HN 0.541 nan 8.360 nan 0.000 0.491 36 K N 1.200 121.662 120.400 0.103 0.000 2.009 36 K HA -0.209 4.112 4.320 0.002 0.000 0.210 36 K C 1.993 178.640 176.600 0.078 0.000 1.049 36 K CA 1.944 58.276 56.287 0.075 0.000 0.929 36 K CB -0.565 31.972 32.500 0.062 0.000 0.714 36 K HN -0.037 nan 8.250 nan 0.000 0.440 37 K N 0.125 120.581 120.400 0.094 0.000 1.984 37 K HA 0.004 4.325 4.320 0.002 0.000 0.209 37 K C 2.069 178.726 176.600 0.096 0.000 1.046 37 K CA 1.337 57.682 56.287 0.097 0.000 0.934 37 K CB -0.640 31.928 32.500 0.114 0.000 0.717 37 K HN 0.238 nan 8.250 nan 0.000 0.438 38 L N 1.452 122.734 121.223 0.098 0.000 2.051 38 L HA -0.234 4.107 4.340 0.002 0.000 0.214 38 L C 2.276 179.157 176.870 0.020 0.000 1.076 38 L CA 3.027 57.896 54.840 0.049 0.000 0.758 38 L CB -1.206 40.821 42.059 -0.054 0.000 0.890 38 L HN 0.300 nan 8.230 nan 0.000 0.433 39 K N -0.372 120.046 120.400 0.031 0.000 2.097 39 K HA -0.178 4.143 4.320 0.002 0.000 0.206 39 K C 1.934 178.551 176.600 0.029 0.000 1.049 39 K CA 1.802 58.100 56.287 0.018 0.000 0.933 39 K CB -1.050 31.469 32.500 0.032 0.000 0.717 39 K HN 0.720 nan 8.250 nan 0.000 0.442 40 E N 0.377 120.608 120.200 0.051 0.000 2.072 40 E HA -0.026 4.325 4.350 0.002 0.000 0.191 40 E C 2.146 178.797 176.600 0.086 0.000 0.985 40 E CA 1.108 57.546 56.400 0.063 0.000 0.801 40 E CB -0.250 29.492 29.700 0.070 0.000 0.750 40 E HN 0.431 nan 8.360 nan 0.000 0.452 41 L N 1.081 122.366 121.223 0.104 0.000 2.127 41 L HA -0.215 4.127 4.340 0.002 0.000 0.211 41 L C 2.616 179.534 176.870 0.081 0.000 1.089 41 L CA 1.173 56.110 54.840 0.161 0.000 0.757 41 L CB -0.249 41.922 42.059 0.186 0.000 0.899 41 L HN 0.212 nan 8.230 nan 0.000 0.434 42 E N 0.107 120.308 120.200 0.002 0.000 2.158 42 E HA -0.193 4.158 4.350 0.002 0.000 0.191 42 E C 1.853 178.434 176.600 -0.033 0.000 0.982 42 E CA 0.751 57.114 56.400 -0.062 0.000 0.823 42 E CB 0.226 29.873 29.700 -0.088 0.000 0.766 42 E HN 0.541 nan 8.360 nan 0.000 0.468 43 E N 0.293 120.500 120.200 0.012 0.000 2.072 43 E HA -0.159 4.193 4.350 0.002 0.000 0.190 43 E C 2.260 178.892 176.600 0.053 0.000 0.982 43 E CA 0.837 57.251 56.400 0.024 0.000 0.803 43 E CB 0.059 29.779 29.700 0.033 0.000 0.755 43 E HN 0.291 nan 8.360 nan 0.000 0.453 44 Q N 0.607 120.474 119.800 0.110 0.000 2.061 44 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 44 Q C 2.383 178.517 176.000 0.223 0.000 0.984 44 Q CA 1.435 57.366 55.803 0.213 0.000 0.846 44 Q CB -0.335 28.615 28.738 0.353 0.000 0.902 44 Q HN 0.235 nan 8.270 nan 0.000 0.421 45 A N 1.915 124.748 122.820 0.021 0.000 1.851 45 A HA -0.272 4.049 4.320 0.002 0.000 0.216 45 A C 2.498 180.000 177.584 -0.137 0.000 1.195 45 A CA 2.989 54.812 52.037 -0.358 0.000 0.622 45 A CB -1.223 17.424 19.000 -0.589 0.000 0.831 45 A HN 0.412 nan 8.150 nan 0.000 0.444 46 K N -0.389 119.960 120.400 -0.085 0.000 2.077 46 K HA -0.256 4.066 4.320 0.002 0.000 0.213 46 K C 2.453 179.047 176.600 -0.010 0.000 1.051 46 K CA 2.665 58.926 56.287 -0.044 0.000 0.929 46 K CB -1.617 30.866 32.500 -0.027 0.000 0.715 46 K HN 0.655 nan 8.250 nan 0.000 0.451 47 S N 0.043 115.756 115.700 0.021 0.000 2.359 47 S HA -0.145 4.326 4.470 0.002 0.000 0.223 47 S C 1.292 175.916 174.600 0.041 0.000 1.039 47 S CA 1.392 59.615 58.200 0.038 0.000 1.042 47 S CB -0.169 63.068 63.200 0.062 0.000 0.915 47 S HN 0.711 nan 8.310 nan 0.000 0.439 48 R N -0.477 120.064 120.500 0.068 0.000 2.541 48 R HA 0.490 4.832 4.340 0.002 0.000 0.263 48 R C 1.978 178.294 176.300 0.026 0.000 1.112 48 R CA 0.253 56.395 56.100 0.070 0.000 1.170 48 R CB -0.215 30.178 30.300 0.155 0.000 1.167 48 R HN 0.271 nan 8.270 nan 0.000 0.582 49 G N 1.208 110.019 108.800 0.019 0.000 2.505 49 G HA2 -0.235 3.727 3.960 0.002 0.000 0.220 49 G HA3 -0.235 3.727 3.960 0.002 0.000 0.220 49 G C 0.111 174.999 174.900 -0.019 0.000 1.145 49 G CA 0.878 45.977 45.100 -0.002 0.000 0.761 49 G HN 0.256 nan 8.290 nan 0.000 0.571 50 K N 0.095 120.468 120.400 -0.044 0.000 2.397 50 K HA 0.239 4.560 4.320 0.002 0.000 0.265 50 K C 0.670 177.208 176.600 -0.104 0.000 0.982 50 K CA 0.361 56.587 56.287 -0.101 0.000 0.931 50 K CB 1.458 33.766 32.500 -0.320 0.000 0.943 50 K HN 0.359 nan 8.250 nan 0.000 0.501 51 E N -0.341 119.843 120.200 -0.027 0.000 3.902 51 E HA -0.022 4.329 4.350 0.002 0.000 0.247 51 E C 0.234 176.696 176.600 -0.230 0.000 1.284 51 E CA 0.354 56.675 56.400 -0.131 0.000 1.773 51 E CB -0.069 29.562 29.700 -0.116 0.000 1.684 51 E HN 0.458 nan 8.360 nan 0.000 0.762 52 S N 0.229 115.699 115.700 -0.384 0.000 2.768 52 S HA 0.205 4.676 4.470 0.002 0.000 0.246 52 S C 0.311 174.461 174.600 -0.750 0.000 1.006 52 S CA -0.304 57.419 58.200 -0.796 0.000 1.075 52 S CB -0.594 61.877 63.200 -1.216 0.000 0.786 52 S HN 0.203 nan 8.310 nan 0.000 0.468 53 F N 1.830 121.476 119.950 -0.506 0.000 2.678 53 F HA 0.274 4.802 4.527 0.002 0.000 0.305 53 F C 2.084 177.592 175.800 -0.488 0.000 1.090 53 F CA -0.629 57.052 58.000 -0.532 0.000 1.272 53 F CB 0.162 38.651 39.000 -0.852 0.000 1.060 53 F HN 0.251 nan 8.300 nan 0.000 0.576 54 K N 0.001 120.228 120.400 -0.288 0.000 2.127 54 K HA -0.233 4.088 4.320 0.002 0.000 0.208 54 K C 1.409 178.041 176.600 0.054 0.000 1.047 54 K CA 1.991 58.166 56.287 -0.187 0.000 0.927 54 K CB -0.773 31.548 32.500 -0.298 0.000 0.716 54 K HN 0.109 nan 8.250 nan 0.000 0.450 55 F N 1.593 121.583 119.950 0.067 0.000 2.187 55 F HA 0.152 4.680 4.527 0.002 0.000 0.295 55 F C 2.887 178.780 175.800 0.155 0.000 1.091 55 F CA 0.234 58.279 58.000 0.075 0.000 1.308 55 F CB -1.129 37.891 39.000 0.033 0.000 1.030 55 F HN 0.146 nan 8.300 nan 0.000 0.487 56 A N -0.618 122.425 122.820 0.371 0.000 1.908 56 A HA -0.219 4.102 4.320 0.002 0.000 0.218 56 A C 1.835 179.709 177.584 0.484 0.000 1.181 56 A CA 1.430 53.699 52.037 0.386 0.000 0.627 56 A CB -1.457 17.809 19.000 0.444 0.000 0.818 56 A HN 0.469 nan 8.150 nan 0.000 0.445 57 W N 0.542 121.961 121.300 0.198 0.000 2.848 57 W HA 0.017 4.678 4.660 0.001 0.000 0.241 57 W C 1.895 178.483 176.519 0.114 0.000 1.289 57 W CA 0.369 57.795 57.345 0.134 0.000 1.396 57 W CB -0.573 28.956 29.460 0.115 0.000 1.138 57 W HN 0.616 nan 8.180 nan 0.000 0.677 58 I N -3.070 117.703 120.570 0.339 0.000 3.419 58 I HA 0.006 4.177 4.170 0.002 0.000 0.286 58 I C 1.254 177.474 176.117 0.172 0.000 1.268 58 I CA 1.002 62.441 61.300 0.232 0.000 1.414 58 I CB -0.163 37.973 38.000 0.226 0.000 1.074 58 I HN -0.166 nan 8.210 nan 0.000 0.457 59 L N 0.285 121.615 121.223 0.178 0.000 2.467 59 L HA 0.296 4.637 4.340 0.002 0.000 0.213 59 L C 0.085 177.002 176.870 0.078 0.000 1.053 59 L CA 0.488 55.399 54.840 0.118 0.000 0.847 59 L CB -0.017 42.108 42.059 0.111 0.000 1.075 59 L HN 0.030 nan 8.230 nan 0.000 0.479 60 D N 0.895 121.356 120.400 0.102 0.000 2.422 60 D HA 0.134 4.775 4.640 0.002 0.000 0.227 60 D C 0.708 176.925 176.300 -0.139 0.000 1.190 60 D CA 0.224 54.227 54.000 0.004 0.000 0.905 60 D CB 0.937 41.783 40.800 0.076 0.000 1.034 60 D HN 0.172 nan 8.370 nan 0.000 0.507 61 K N 1.202 121.532 120.400 -0.117 0.000 2.370 61 K HA 0.143 4.464 4.320 0.002 0.000 0.194 61 K C 1.177 177.676 176.600 -0.168 0.000 1.070 61 K CA 0.016 56.219 56.287 -0.141 0.000 0.998 61 K CB 0.516 32.984 32.500 -0.055 0.000 0.911 61 K HN 0.416 nan 8.250 nan 0.000 0.533 62 M N 0.558 120.070 119.600 -0.148 0.000 2.228 62 M HA 0.139 4.620 4.480 0.002 0.000 0.326 62 M C 1.056 177.248 176.300 -0.181 0.000 1.122 62 M CA 0.219 55.437 55.300 -0.137 0.000 1.161 62 M CB 1.196 33.731 32.600 -0.109 0.000 1.437 62 M HN -0.184 nan 8.290 nan 0.000 0.465 63 K N 1.231 121.542 120.400 -0.148 0.000 2.002 63 K HA -0.192 4.130 4.320 0.002 0.000 0.209 63 K C 1.750 178.258 176.600 -0.153 0.000 1.048 63 K CA 2.375 58.569 56.287 -0.155 0.000 0.930 63 K CB -0.184 32.252 32.500 -0.107 0.000 0.714 63 K HN 0.916 nan 8.250 nan 0.000 0.438 64 E N 0.389 120.516 120.200 -0.122 0.000 2.153 64 E HA -0.217 4.134 4.350 0.002 0.000 0.194 64 E C 1.676 178.196 176.600 -0.132 0.000 0.988 64 E CA 1.244 57.579 56.400 -0.108 0.000 0.811 64 E CB 0.132 29.782 29.700 -0.083 0.000 0.746 64 E HN 0.387 nan 8.360 nan 0.000 0.466 65 E N 0.119 120.220 120.200 -0.164 0.000 2.023 65 E HA -0.198 4.153 4.350 0.002 0.000 0.196 65 E C 2.305 178.804 176.600 -0.168 0.000 1.003 65 E CA 0.970 57.274 56.400 -0.161 0.000 0.809 65 E CB -0.074 29.526 29.700 -0.166 0.000 0.755 65 E HN 0.159 nan 8.360 nan 0.000 0.449 66 R N 0.726 121.054 120.500 -0.287 0.000 2.096 66 R HA -0.149 4.192 4.340 0.002 0.000 0.235 66 R C 1.982 178.188 176.300 -0.157 0.000 1.127 66 R CA 1.539 57.375 56.100 -0.441 0.000 0.968 66 R CB -0.150 29.655 30.300 -0.825 0.000 0.861 66 R HN 0.367 nan 8.270 nan 0.000 0.440 67 E N -0.232 119.887 120.200 -0.136 0.000 2.445 67 E HA -0.003 4.348 4.350 0.002 0.000 0.189 67 E C 1.378 177.934 176.600 -0.074 0.000 1.069 67 E CA -0.044 56.315 56.400 -0.068 0.000 0.871 67 E CB 0.292 29.956 29.700 -0.060 0.000 0.991 67 E HN 0.124 nan 8.360 nan 0.000 0.481 68 R N 0.785 121.227 120.500 -0.097 0.000 2.121 68 R HA 0.130 4.471 4.340 0.002 0.000 0.206 68 R C 0.847 177.100 176.300 -0.078 0.000 1.094 68 R CA 0.981 57.037 56.100 -0.073 0.000 1.055 68 R CB 0.473 30.738 30.300 -0.057 0.000 0.964 68 R HN 0.141 nan 8.270 nan 0.000 0.473 69 G N 1.456 110.160 108.800 -0.161 0.000 2.415 69 G HA2 0.558 4.519 3.960 0.002 0.000 0.317 69 G HA3 0.558 4.519 3.960 0.002 0.000 0.317 69 G C -1.056 173.866 174.900 0.037 0.000 1.152 69 G CA -0.242 44.736 45.100 -0.203 0.000 0.956 69 G HN -0.062 nan 8.290 nan 0.000 0.458 70 I N 0.813 121.402 120.570 0.032 0.000 2.647 70 I HA 0.336 4.507 4.170 0.002 0.000 0.295 70 I C 0.467 176.590 176.117 0.009 0.000 1.078 70 I CA -0.369 60.972 61.300 0.068 0.000 1.048 70 I CB 2.598 40.619 38.000 0.036 0.000 1.239 70 I HN 0.294 nan 8.210 nan 0.000 0.421 71 T N 6.011 120.586 114.554 0.036 0.000 2.870 71 T HA 0.359 4.710 4.350 0.002 0.000 0.300 71 T C 1.348 175.939 174.700 -0.182 0.000 0.989 71 T CA 0.397 62.474 62.100 -0.038 0.000 1.139 71 T CB 0.368 69.243 68.868 0.011 0.000 0.920 71 T HN 0.351 nan 8.240 nan 0.000 0.537 72 I N 1.406 121.781 120.570 -0.325 0.000 3.132 72 I HA 0.148 4.319 4.170 0.002 0.000 0.255 72 I C 0.788 176.630 176.117 -0.458 0.000 1.118 72 I CA -0.036 60.841 61.300 -0.705 0.000 1.463 72 I CB 0.238 37.761 38.000 -0.795 0.000 1.356 72 I HN 0.600 nan 8.210 nan 0.000 0.463 73 D N 0.867 121.111 120.400 -0.259 0.000 2.326 73 D HA 0.266 4.907 4.640 0.002 0.000 0.251 73 D C -0.275 175.965 176.300 -0.099 0.000 1.023 73 D CA -0.601 53.320 54.000 -0.132 0.000 0.966 73 D CB 1.072 41.827 40.800 -0.075 0.000 1.156 73 D HN -0.268 nan 8.370 nan 0.000 0.494 74 L N 0.485 121.655 121.223 -0.088 0.000 2.529 74 L HA 0.198 4.539 4.340 0.002 0.000 0.287 74 L C 0.667 177.415 176.870 -0.203 0.000 1.241 74 L CA 0.856 55.580 54.840 -0.193 0.000 0.857 74 L CB 0.036 41.942 42.059 -0.255 0.000 1.113 74 L HN 0.532 nan 8.230 nan 0.000 0.504 75 T N 4.132 118.507 114.554 -0.299 0.000 2.879 75 T HA 0.522 4.873 4.350 0.002 0.000 0.290 75 T C -0.655 173.884 174.700 -0.269 0.000 0.993 75 T CA -0.259 61.743 62.100 -0.163 0.000 0.975 75 T CB 0.528 69.371 68.868 -0.042 0.000 0.981 75 T HN 0.086 nan 8.240 nan 0.000 0.439 76 F N 3.828 123.807 119.950 0.048 0.000 2.420 76 F HA 0.673 5.201 4.527 0.002 0.000 0.342 76 F C 0.561 176.373 175.800 0.020 0.000 1.113 76 F CA -0.924 57.099 58.000 0.038 0.000 1.059 76 F CB 1.246 40.266 39.000 0.034 0.000 1.128 76 F HN 0.156 nan 8.300 nan 0.000 0.475 77 M N 2.065 121.774 119.600 0.181 0.000 2.658 77 M HA 0.657 5.138 4.480 0.002 0.000 0.295 77 M C -0.561 175.755 176.300 0.026 0.000 1.248 77 M CA -1.112 54.246 55.300 0.097 0.000 0.843 77 M CB 1.741 34.401 32.600 0.100 0.000 1.749 77 M HN 0.467 nan 8.290 nan 0.000 0.464 78 K N 1.438 121.783 120.400 -0.091 0.000 2.259 78 K HA 0.889 5.210 4.320 0.002 0.000 0.252 78 K C -1.304 175.213 176.600 -0.139 0.000 0.936 78 K CA -0.594 55.550 56.287 -0.237 0.000 0.810 78 K CB 1.976 34.093 32.500 -0.638 0.000 1.143 78 K HN 0.748 nan 8.250 nan 0.000 0.427 79 F N -1.531 118.297 119.950 -0.204 0.000 2.745 79 F HA 0.758 5.286 4.527 0.002 0.000 0.316 79 F C -0.614 175.235 175.800 0.083 0.000 1.155 79 F CA -1.112 56.633 58.000 -0.424 0.000 0.937 79 F CB 1.482 40.074 39.000 -0.680 0.000 1.361 79 F HN 0.588 nan 8.300 nan 0.000 0.472 80 E N 0.914 121.380 120.200 0.443 0.000 2.272 80 E HA 0.551 4.903 4.350 0.002 0.000 0.269 80 E C -1.105 175.798 176.600 0.505 0.000 0.877 80 E CA -0.715 55.901 56.400 0.358 0.000 0.755 80 E CB 2.285 32.186 29.700 0.334 0.000 1.192 80 E HN 0.926 nan 8.360 nan 0.000 0.422 81 T N 0.202 114.987 114.554 0.386 0.000 2.864 81 T HA 0.468 4.819 4.350 0.002 0.000 0.276 81 T C 1.485 176.287 174.700 0.169 0.000 1.006 81 T CA 0.206 62.522 62.100 0.359 0.000 0.970 81 T CB 0.698 69.849 68.868 0.470 0.000 1.420 81 T HN 0.420 nan 8.240 nan 0.000 0.601 82 K N 0.618 121.086 120.400 0.113 0.000 2.044 82 K HA -0.131 4.190 4.320 0.002 0.000 0.210 82 K C 1.962 178.523 176.600 -0.064 0.000 1.049 82 K CA 2.372 58.672 56.287 0.023 0.000 0.927 82 K CB -1.319 31.185 32.500 0.007 0.000 0.713 82 K HN 0.959 nan 8.250 nan 0.000 0.443 83 K N -2.612 117.678 120.400 -0.184 0.000 2.447 83 K HA 0.291 4.612 4.320 0.002 0.000 0.205 83 K C -0.796 175.433 176.600 -0.618 0.000 1.059 83 K CA -0.609 55.425 56.287 -0.421 0.000 1.065 83 K CB 0.292 32.445 32.500 -0.578 0.000 0.885 83 K HN 0.318 nan 8.250 nan 0.000 0.545 84 Y N -0.232 119.985 120.300 -0.139 0.000 2.534 84 Y HA 0.443 4.995 4.550 0.002 0.000 0.345 84 Y C -0.801 174.829 175.900 -0.448 0.000 1.031 84 Y CA -1.829 56.031 58.100 -0.400 0.000 1.022 84 Y CB 2.050 40.024 38.460 -0.810 0.000 1.292 84 Y HN -0.204 nan 8.280 nan 0.000 0.459 85 V N 3.849 123.617 119.914 -0.243 0.000 2.472 85 V HA 0.564 4.685 4.120 0.002 0.000 0.290 85 V C -1.357 174.461 176.094 -0.461 0.000 1.037 85 V CA -0.662 61.517 62.300 -0.201 0.000 0.908 85 V CB 0.680 32.520 31.823 0.027 0.000 0.985 85 V HN 0.619 nan 8.190 nan 0.000 0.454 86 F N 3.333 123.121 119.950 -0.269 0.000 2.493 86 F HA 0.446 4.974 4.527 0.002 0.000 0.329 86 F C 0.550 176.240 175.800 -0.185 0.000 1.126 86 F CA -0.621 57.105 58.000 -0.455 0.000 0.937 86 F CB 2.321 40.636 39.000 -1.141 0.000 1.146 86 F HN 0.338 nan 8.300 nan 0.000 0.442 87 T N 5.399 120.095 114.554 0.237 0.000 2.728 87 T HA 0.396 4.747 4.350 0.002 0.000 0.296 87 T C -0.400 174.428 174.700 0.213 0.000 0.940 87 T CA -0.171 62.114 62.100 0.308 0.000 1.013 87 T CB 0.438 69.613 68.868 0.512 0.000 0.912 87 T HN 0.426 nan 8.240 nan 0.000 0.484 88 I N 4.826 125.510 120.570 0.189 0.000 2.404 88 I HA 0.534 4.706 4.170 0.002 0.000 0.293 88 I C -1.036 175.126 176.117 0.076 0.000 0.992 88 I CA -1.237 60.151 61.300 0.146 0.000 1.149 88 I CB 0.766 38.905 38.000 0.232 0.000 1.315 88 I HN 0.588 nan 8.210 nan 0.000 0.446 89 I N 6.613 127.172 120.570 -0.017 0.000 2.390 89 I HA 0.261 4.432 4.170 0.002 0.000 0.283 89 I C -0.821 175.201 176.117 -0.158 0.000 1.016 89 I CA -0.612 60.559 61.300 -0.215 0.000 1.151 89 I CB 1.256 39.125 38.000 -0.219 0.000 1.293 89 I HN 0.492 nan 8.210 nan 0.000 0.458 90 D N 6.010 126.314 120.400 -0.159 0.000 2.325 90 D HA 0.489 5.130 4.640 0.002 0.000 0.251 90 D C -0.261 175.975 176.300 -0.107 0.000 1.196 90 D CA 0.065 54.014 54.000 -0.085 0.000 0.866 90 D CB 1.237 42.016 40.800 -0.036 0.000 1.101 90 D HN 0.624 nan 8.370 nan 0.000 0.476 91 A N 4.793 127.572 122.820 -0.070 0.000 2.320 91 A HA 0.708 5.029 4.320 0.002 0.000 0.334 91 A C -2.430 175.155 177.584 0.000 0.000 1.147 91 A CA -1.434 50.564 52.037 -0.066 0.000 0.820 91 A CB 0.978 19.916 19.000 -0.103 0.000 1.218 91 A HN 0.556 nan 8.150 nan 0.000 0.482 92 P HA 0.178 nan 4.420 nan 0.000 0.272 92 P C 0.469 177.886 177.300 0.195 0.000 1.223 92 P CA 0.350 63.503 63.100 0.088 0.000 0.784 92 P CB 1.092 32.848 31.700 0.093 0.000 0.923 93 G N -0.237 108.673 108.800 0.182 0.000 2.848 93 G HA2 -0.005 3.957 3.960 0.002 0.000 0.213 93 G HA3 -0.005 3.957 3.960 0.002 0.000 0.213 93 G C 0.280 175.175 174.900 -0.007 0.000 1.101 93 G CA 0.250 45.420 45.100 0.116 0.000 0.778 93 G HN 0.611 nan 8.290 nan 0.000 0.536 94 H N 0.641 119.736 119.070 0.042 0.000 2.764 94 H HA 0.343 4.900 4.556 0.002 0.000 0.341 94 H C 1.904 177.244 175.328 0.019 0.000 1.072 94 H CA -0.201 55.861 56.048 0.023 0.000 1.444 94 H CB 0.817 30.682 29.762 0.172 0.000 1.458 94 H HN 0.001 nan 8.280 nan 0.000 0.572 95 R N 2.356 122.709 120.500 -0.245 0.000 2.119 95 R HA -0.183 4.158 4.340 0.002 0.000 0.246 95 R C 1.131 177.401 176.300 -0.050 0.000 1.146 95 R CA 1.816 57.832 56.100 -0.140 0.000 0.962 95 R CB -0.056 30.105 30.300 -0.231 0.000 0.863 95 R HN 0.761 nan 8.270 nan 0.000 0.442 96 D N -0.364 120.037 120.400 0.002 0.000 2.271 96 D HA -0.170 4.471 4.640 0.002 0.000 0.207 96 D C 0.589 176.495 176.300 -0.656 0.000 0.983 96 D CA 1.336 55.071 54.000 -0.442 0.000 0.878 96 D CB -0.001 40.269 40.800 -0.883 0.000 0.920 96 D HN 0.290 nan 8.370 nan 0.000 0.479 97 F N -0.720 119.297 119.950 0.112 0.000 2.814 97 F HA 0.099 4.628 4.527 0.002 0.000 0.326 97 F C 1.669 177.506 175.800 0.063 0.000 1.159 97 F CA -0.414 57.630 58.000 0.073 0.000 1.234 97 F CB 0.238 39.272 39.000 0.056 0.000 1.016 97 F HN -0.238 nan 8.300 nan 0.000 0.510 98 V N -0.829 119.183 119.914 0.163 0.000 2.720 98 V HA -0.248 3.873 4.120 0.002 0.000 0.256 98 V C 2.349 178.469 176.094 0.042 0.000 1.082 98 V CA 1.982 64.350 62.300 0.113 0.000 1.101 98 V CB -0.745 31.133 31.823 0.090 0.000 0.693 98 V HN 0.523 nan 8.190 nan 0.000 0.479 99 K N 1.114 121.564 120.400 0.083 0.000 2.113 99 K HA -0.254 4.067 4.320 0.002 0.000 0.208 99 K C 1.816 178.501 176.600 0.142 0.000 1.047 99 K CA 2.276 58.654 56.287 0.152 0.000 0.928 99 K CB -0.746 31.903 32.500 0.248 0.000 0.716 99 K HN 0.505 nan 8.250 nan 0.000 0.446 100 N N 0.682 119.466 118.700 0.139 0.000 2.250 100 N HA -0.074 4.667 4.740 0.002 0.000 0.181 100 N C 1.735 177.264 175.510 0.032 0.000 1.017 100 N CA 1.159 54.266 53.050 0.096 0.000 0.866 100 N CB -0.288 38.256 38.487 0.095 0.000 0.985 100 N HN 0.234 nan 8.380 nan 0.000 0.429 101 M N 0.911 120.510 119.600 -0.002 0.000 2.144 101 M HA -0.109 4.373 4.480 0.002 0.000 0.260 101 M C 1.604 177.848 176.300 -0.093 0.000 1.067 101 M CA 1.330 56.559 55.300 -0.120 0.000 1.095 101 M CB -0.373 32.041 32.600 -0.311 0.000 1.365 101 M HN 0.071 nan 8.290 nan 0.000 0.406 102 I N 0.022 120.568 120.570 -0.040 0.000 2.353 102 I HA -0.257 3.914 4.170 0.002 0.000 0.248 102 I C 2.333 178.483 176.117 0.055 0.000 1.119 102 I CA 1.756 63.053 61.300 -0.004 0.000 1.417 102 I CB -0.677 37.315 38.000 -0.014 0.000 1.078 102 I HN 0.425 nan 8.210 nan 0.000 0.421 103 T N -1.390 113.213 114.554 0.083 0.000 2.867 103 T HA -0.066 4.285 4.350 0.002 0.000 0.268 103 T C 1.987 176.752 174.700 0.109 0.000 1.057 103 T CA 1.081 63.249 62.100 0.113 0.000 1.136 103 T CB -0.984 67.961 68.868 0.128 0.000 0.874 103 T HN 0.403 nan 8.240 nan 0.000 0.466 104 G N 1.469 110.306 108.800 0.061 0.000 2.421 104 G HA2 0.028 3.989 3.960 0.002 0.000 0.216 104 G HA3 0.028 3.989 3.960 0.002 0.000 0.216 104 G C 1.935 176.863 174.900 0.047 0.000 1.171 104 G CA 0.847 45.969 45.100 0.037 0.000 0.775 104 G HN 0.742 nan 8.290 nan 0.000 0.543 105 A N 1.110 123.943 122.820 0.023 0.000 1.969 105 A HA 0.009 4.330 4.320 0.002 0.000 0.218 105 A C 2.713 180.338 177.584 0.069 0.000 1.169 105 A CA 2.403 54.459 52.037 0.033 0.000 0.635 105 A CB -0.695 18.314 19.000 0.014 0.000 0.810 105 A HN 0.784 nan 8.150 nan 0.000 0.445 106 S N -0.387 115.366 115.700 0.088 0.000 2.419 106 S HA -0.220 4.251 4.470 0.002 0.000 0.233 106 S C 1.793 176.462 174.600 0.115 0.000 1.016 106 S CA 1.453 59.721 58.200 0.112 0.000 0.974 106 S CB -0.459 62.825 63.200 0.139 0.000 0.786 106 S HN 0.697 nan 8.310 nan 0.000 0.492 107 Q N 0.774 120.647 119.800 0.122 0.000 2.354 107 Q HA 0.367 4.708 4.340 0.002 0.000 0.203 107 Q C 1.070 177.136 176.000 0.110 0.000 0.933 107 Q CA 0.509 56.391 55.803 0.132 0.000 0.901 107 Q CB -0.099 28.752 28.738 0.189 0.000 1.007 107 Q HN 0.738 nan 8.270 nan 0.000 0.495 108 A N 1.085 123.958 122.820 0.089 0.000 2.366 108 A HA 0.043 4.364 4.320 0.002 0.000 0.249 108 A C 0.196 177.808 177.584 0.046 0.000 1.084 108 A CA -0.108 51.968 52.037 0.065 0.000 0.794 108 A CB 0.380 19.408 19.000 0.047 0.000 1.034 108 A HN 0.067 nan 8.150 nan 0.000 0.491 109 D N -0.614 119.800 120.400 0.023 0.000 2.455 109 D HA 0.385 5.026 4.640 0.002 0.000 0.228 109 D C 0.318 176.624 176.300 0.009 0.000 1.070 109 D CA 1.353 55.357 54.000 0.005 0.000 0.881 109 D CB 0.734 41.512 40.800 -0.037 0.000 1.087 109 D HN 0.712 nan 8.370 nan 0.000 0.498 110 A N 0.179 123.004 122.820 0.008 0.000 2.572 110 A HA 0.759 5.080 4.320 0.002 0.000 0.295 110 A C -1.483 176.096 177.584 -0.008 0.000 1.072 110 A CA -0.433 51.605 52.037 0.002 0.000 0.691 110 A CB 1.915 20.911 19.000 -0.006 0.000 1.291 110 A HN 0.019 nan 8.150 nan 0.000 0.404 111 A N 1.015 123.822 122.820 -0.021 0.000 2.365 111 A HA 0.766 5.087 4.320 0.002 0.000 0.318 111 A C -0.833 176.716 177.584 -0.058 0.000 1.091 111 A CA -0.413 51.605 52.037 -0.031 0.000 0.763 111 A CB 0.710 19.698 19.000 -0.020 0.000 1.248 111 A HN 0.747 nan 8.150 nan 0.000 0.442 112 I N 3.437 123.976 120.570 -0.051 0.000 2.306 112 I HA 0.174 4.345 4.170 0.002 0.000 0.288 112 I C -0.374 175.719 176.117 -0.039 0.000 1.036 112 I CA -0.371 60.895 61.300 -0.057 0.000 1.221 112 I CB 1.218 39.189 38.000 -0.048 0.000 1.385 112 I HN 0.494 nan 8.210 nan 0.000 0.472 113 L N 8.742 129.926 121.223 -0.066 0.000 2.334 113 L HA 0.333 4.674 4.340 0.002 0.000 0.286 113 L C -0.395 176.471 176.870 -0.007 0.000 1.108 113 L CA -0.231 54.589 54.840 -0.034 0.000 0.875 113 L CB 0.972 42.979 42.059 -0.086 0.000 1.246 113 L HN 0.253 nan 8.230 nan 0.000 0.439 114 V N 6.295 126.238 119.914 0.048 0.000 2.455 114 V HA 0.211 4.332 4.120 0.002 0.000 0.273 114 V C 0.357 176.553 176.094 0.170 0.000 1.045 114 V CA -0.423 61.931 62.300 0.090 0.000 0.976 114 V CB 1.266 33.152 31.823 0.106 0.000 0.993 114 V HN 0.588 nan 8.190 nan 0.000 0.475 115 V N 2.236 122.264 119.914 0.190 0.000 2.656 115 V HA 0.713 4.834 4.120 0.002 0.000 0.307 115 V C -0.034 176.176 176.094 0.194 0.000 1.051 115 V CA -0.596 61.907 62.300 0.337 0.000 0.893 115 V CB 1.757 33.778 31.823 0.330 0.000 0.999 115 V HN 0.706 nan 8.190 nan 0.000 0.426 116 S N 3.236 118.926 115.700 -0.016 0.000 2.565 116 S HA 0.652 5.123 4.470 0.002 0.000 0.274 116 S C 1.014 175.560 174.600 -0.089 0.000 1.309 116 S CA 0.122 58.178 58.200 -0.241 0.000 1.043 116 S CB 1.338 64.138 63.200 -0.667 0.000 0.939 116 S HN 1.709 nan 8.310 nan 0.000 0.504 117 A N 5.111 127.896 122.820 -0.058 0.000 2.379 117 A HA 0.316 4.637 4.320 0.002 0.000 0.236 117 A C 0.889 178.459 177.584 -0.023 0.000 1.272 117 A CA -0.290 51.719 52.037 -0.046 0.000 0.886 117 A CB -0.020 18.966 19.000 -0.024 0.000 0.962 117 A HN 0.817 nan 8.150 nan 0.000 0.504 118 R N -0.082 120.392 120.500 -0.043 0.000 2.637 118 R HA 0.450 4.791 4.340 0.002 0.000 0.269 118 R C 0.516 176.825 176.300 0.015 0.000 1.089 118 R CA 0.201 56.282 56.100 -0.031 0.000 1.177 118 R CB 0.274 30.536 30.300 -0.064 0.000 1.091 118 R HN 0.224 nan 8.270 nan 0.000 0.540 119 K N 1.028 121.435 120.400 0.011 0.000 2.412 119 K HA 0.261 4.582 4.320 0.002 0.000 0.284 119 K C 1.087 177.706 176.600 0.033 0.000 1.046 119 K CA 0.375 56.681 56.287 0.032 0.000 0.999 119 K CB -0.362 32.144 32.500 0.010 0.000 0.941 119 K HN 0.813 nan 8.250 nan 0.000 0.474 120 G N 1.465 110.302 108.800 0.061 0.000 2.579 120 G HA2 -0.353 3.609 3.960 0.002 0.000 0.222 120 G HA3 -0.353 3.609 3.960 0.002 0.000 0.222 120 G C 1.369 176.285 174.900 0.026 0.000 1.201 120 G CA 0.722 45.843 45.100 0.036 0.000 0.710 120 G HN 0.726 nan 8.290 nan 0.000 0.516 121 E N -0.219 119.994 120.200 0.021 0.000 2.049 121 E HA -0.118 4.233 4.350 0.002 0.000 0.198 121 E C 2.119 178.741 176.600 0.036 0.000 1.007 121 E CA 1.526 57.929 56.400 0.005 0.000 0.809 121 E CB -0.215 29.401 29.700 -0.140 0.000 0.749 121 E HN 0.566 nan 8.360 nan 0.000 0.450 122 F N 2.197 122.094 119.950 -0.089 0.000 2.120 122 F HA -0.222 4.306 4.527 0.002 0.000 0.300 122 F C 1.957 177.734 175.800 -0.038 0.000 1.095 122 F CA 1.822 59.805 58.000 -0.030 0.000 1.249 122 F CB -0.021 38.964 39.000 -0.026 0.000 0.995 122 F HN -0.099 nan 8.300 nan 0.000 0.480 123 E N 0.325 120.464 120.200 -0.102 0.000 2.107 123 E HA -0.048 4.303 4.350 0.002 0.000 0.191 123 E C 2.366 178.799 176.600 -0.278 0.000 0.982 123 E CA 1.186 57.460 56.400 -0.209 0.000 0.809 123 E CB -0.701 28.989 29.700 -0.017 0.000 0.756 123 E HN 0.446 nan 8.360 nan 0.000 0.459 124 A N 0.659 123.341 122.820 -0.231 0.000 1.865 124 A HA -0.108 4.213 4.320 0.002 0.000 0.217 124 A C 2.471 179.680 177.584 -0.625 0.000 1.191 124 A CA 1.895 53.744 52.037 -0.313 0.000 0.623 124 A CB -1.366 17.510 19.000 -0.207 0.000 0.826 124 A HN 0.362 nan 8.150 nan 0.000 0.444 125 G N -1.778 106.506 108.800 -0.860 0.000 2.448 125 G HA2 -0.114 3.847 3.960 0.002 0.000 0.219 125 G HA3 -0.114 3.847 3.960 0.002 0.000 0.219 125 G C 1.222 175.760 174.900 -0.602 0.000 1.127 125 G CA 1.071 45.539 45.100 -1.053 0.000 0.766 125 G HN 0.346 nan 8.290 nan 0.000 0.552 126 M N 1.671 120.897 119.600 -0.623 0.000 2.505 126 M HA 0.196 4.677 4.480 0.002 0.000 0.230 126 M C 1.849 177.865 176.300 -0.473 0.000 1.153 126 M CA -0.178 54.735 55.300 -0.644 0.000 0.997 126 M CB -0.306 31.718 32.600 -0.962 0.000 1.606 126 M HN 0.361 nan 8.290 nan 0.000 0.481 127 S N -0.588 114.883 115.700 -0.382 0.000 2.136 127 S HA 0.062 4.534 4.470 0.002 0.000 0.205 127 S C 1.455 175.919 174.600 -0.226 0.000 1.346 127 S CA 0.842 58.886 58.200 -0.259 0.000 1.084 127 S CB 0.165 63.238 63.200 -0.211 0.000 0.767 127 S HN 0.274 nan 8.310 nan 0.000 0.423 128 T N -0.226 114.225 114.554 -0.172 0.000 3.018 128 T HA 0.306 4.657 4.350 0.002 0.000 0.246 128 T C 0.696 175.285 174.700 -0.185 0.000 1.026 128 T CA 0.283 62.296 62.100 -0.146 0.000 1.081 128 T CB -0.228 68.584 68.868 -0.094 0.000 0.970 128 T HN 0.609 nan 8.240 nan 0.000 0.475 129 E N 0.750 120.840 120.200 -0.184 0.000 2.496 129 E HA 0.337 4.688 4.350 0.002 0.000 0.200 129 E C 0.477 176.986 176.600 -0.153 0.000 1.016 129 E CA -0.357 55.926 56.400 -0.195 0.000 0.962 129 E CB 0.779 30.367 29.700 -0.187 0.000 1.071 129 E HN 0.347 nan 8.360 nan 0.000 0.457 130 G N 0.793 109.489 108.800 -0.174 0.000 2.415 130 G HA2 0.066 4.027 3.960 0.002 0.000 0.269 130 G HA3 0.066 4.027 3.960 0.002 0.000 0.269 130 G C 0.597 175.416 174.900 -0.134 0.000 1.209 130 G CA -0.456 44.554 45.100 -0.150 0.000 0.835 130 G HN 0.003 nan 8.290 nan 0.000 0.534 131 Q N 1.472 121.255 119.800 -0.029 0.000 2.425 131 Q HA -0.025 4.316 4.340 0.002 0.000 0.204 131 Q C 2.034 177.820 176.000 -0.356 0.000 0.933 131 Q CA 0.593 56.175 55.803 -0.369 0.000 0.939 131 Q CB -0.638 27.613 28.738 -0.812 0.000 1.044 131 Q HN 0.555 nan 8.270 nan 0.000 0.513 132 T N 1.192 115.611 114.554 -0.226 0.000 2.746 132 T HA -0.120 4.231 4.350 0.002 0.000 0.267 132 T C 1.868 176.480 174.700 -0.146 0.000 1.039 132 T CA 1.364 63.358 62.100 -0.176 0.000 1.142 132 T CB 0.024 68.752 68.868 -0.233 0.000 0.866 132 T HN 0.291 nan 8.240 nan 0.000 0.444 133 R N 0.639 120.973 120.500 -0.277 0.000 2.062 133 R HA -0.051 4.290 4.340 0.002 0.000 0.231 133 R C 2.572 178.912 176.300 0.067 0.000 1.136 133 R CA 1.567 57.493 56.100 -0.290 0.000 0.948 133 R CB -0.144 29.926 30.300 -0.383 0.000 0.845 133 R HN 0.451 nan 8.270 nan 0.000 0.430 134 E N -0.794 119.405 120.200 -0.002 0.000 2.031 134 E HA -0.230 4.121 4.350 0.002 0.000 0.193 134 E C 1.936 178.665 176.600 0.215 0.000 0.994 134 E CA 1.509 57.958 56.400 0.082 0.000 0.800 134 E CB 0.016 29.720 29.700 0.008 0.000 0.752 134 E HN 0.411 nan 8.360 nan 0.000 0.447 135 H N 0.300 119.397 119.070 0.046 0.000 2.387 135 H HA -0.117 4.440 4.556 0.002 0.000 0.299 135 H C 2.154 177.552 175.328 0.118 0.000 1.099 135 H CA 1.082 57.164 56.048 0.057 0.000 1.315 135 H CB -0.429 29.349 29.762 0.028 0.000 1.380 135 H HN 0.196 nan 8.280 nan 0.000 0.513 136 L N -0.244 121.165 121.223 0.312 0.000 1.989 136 L HA -0.183 4.158 4.340 0.002 0.000 0.211 136 L C 2.642 179.715 176.870 0.339 0.000 1.071 136 L CA 0.944 56.008 54.840 0.374 0.000 0.749 136 L CB -0.409 41.999 42.059 0.581 0.000 0.890 136 L HN 0.266 nan 8.230 nan 0.000 0.431 137 L N -0.222 121.182 121.223 0.302 0.000 1.989 137 L HA -0.280 4.061 4.340 0.002 0.000 0.211 137 L C 2.551 179.494 176.870 0.121 0.000 1.071 137 L CA 1.858 56.804 54.840 0.177 0.000 0.749 137 L CB -0.291 41.884 42.059 0.195 0.000 0.890 137 L HN 0.293 nan 8.230 nan 0.000 0.431 138 L N -0.201 121.102 121.223 0.132 0.000 2.046 138 L HA -0.195 4.146 4.340 0.002 0.000 0.208 138 L C 2.872 179.789 176.870 0.078 0.000 1.077 138 L CA 1.198 56.088 54.840 0.084 0.000 0.747 138 L CB -0.733 41.365 42.059 0.064 0.000 0.896 138 L HN 0.337 nan 8.230 nan 0.000 0.432 139 A N -0.152 122.736 122.820 0.113 0.000 1.908 139 A HA -0.240 4.082 4.320 0.002 0.000 0.218 139 A C 2.484 180.146 177.584 0.131 0.000 1.181 139 A CA 1.656 53.766 52.037 0.121 0.000 0.627 139 A CB -0.553 18.540 19.000 0.155 0.000 0.818 139 A HN 0.292 nan 8.150 nan 0.000 0.445 140 R N -0.105 120.469 120.500 0.124 0.000 2.075 140 R HA -0.123 4.218 4.340 0.002 0.000 0.232 140 R C 2.385 178.667 176.300 -0.029 0.000 1.126 140 R CA 2.356 58.450 56.100 -0.010 0.000 0.963 140 R CB -1.138 29.004 30.300 -0.263 0.000 0.858 140 R HN 0.567 nan 8.270 nan 0.000 0.435 141 T N -0.703 113.839 114.554 -0.021 0.000 2.867 141 T HA -0.119 4.232 4.350 0.002 0.000 0.268 141 T C 1.694 176.397 174.700 0.006 0.000 1.057 141 T CA 1.041 63.118 62.100 -0.037 0.000 1.136 141 T CB -0.069 68.778 68.868 -0.036 0.000 0.874 141 T HN 0.060 nan 8.240 nan 0.000 0.466 142 M N 1.029 120.654 119.600 0.042 0.000 2.686 142 M HA 0.330 4.811 4.480 0.002 0.000 0.246 142 M C 1.700 178.049 176.300 0.083 0.000 1.096 142 M CA 0.044 55.386 55.300 0.069 0.000 1.076 142 M CB -1.024 31.617 32.600 0.069 0.000 1.504 142 M HN 0.633 nan 8.290 nan 0.000 0.524 143 G N 0.546 109.389 108.800 0.073 0.000 2.132 143 G HA2 -0.204 3.757 3.960 0.002 0.000 0.228 143 G HA3 -0.204 3.757 3.960 0.002 0.000 0.228 143 G C 0.078 175.030 174.900 0.087 0.000 1.000 143 G CA -0.171 44.981 45.100 0.087 0.000 0.693 143 G HN 0.462 nan 8.290 nan 0.000 0.515 144 I N 0.308 120.937 120.570 0.098 0.000 2.342 144 I HA 0.336 4.508 4.170 0.002 0.000 0.291 144 I C 1.131 177.349 176.117 0.168 0.000 1.010 144 I CA -0.375 60.993 61.300 0.114 0.000 1.308 144 I CB 1.106 39.173 38.000 0.113 0.000 1.400 144 I HN 0.205 nan 8.210 nan 0.000 0.488 145 E N 3.550 123.834 120.200 0.141 0.000 2.367 145 E HA 0.078 4.429 4.350 0.002 0.000 0.204 145 E C 0.019 176.708 176.600 0.149 0.000 0.840 145 E CA 0.009 56.514 56.400 0.176 0.000 1.051 145 E CB 0.466 30.232 29.700 0.110 0.000 1.051 145 E HN 0.608 nan 8.360 nan 0.000 0.509 146 Q N 1.811 121.659 119.800 0.081 0.000 2.344 146 Q HA 0.330 4.671 4.340 0.002 0.000 0.253 146 Q C -0.595 175.404 176.000 -0.003 0.000 1.050 146 Q CA 0.082 55.910 55.803 0.040 0.000 0.912 146 Q CB 1.179 29.933 28.738 0.027 0.000 1.258 146 Q HN 0.239 nan 8.270 nan 0.000 0.443 147 I N 2.463 122.999 120.570 -0.057 0.000 2.846 147 I HA 0.550 4.721 4.170 0.002 0.000 0.307 147 I C -1.394 174.642 176.117 -0.135 0.000 1.053 147 I CA -1.269 59.950 61.300 -0.135 0.000 1.050 147 I CB 1.706 39.529 38.000 -0.295 0.000 1.239 147 I HN 0.559 nan 8.210 nan 0.000 0.439 148 I N 7.179 127.658 120.570 -0.152 0.000 2.531 148 I HA 0.227 4.398 4.170 0.002 0.000 0.283 148 I C -0.603 175.388 176.117 -0.210 0.000 1.083 148 I CA -0.642 60.570 61.300 -0.147 0.000 1.071 148 I CB 1.889 39.844 38.000 -0.074 0.000 1.210 148 I HN 0.335 nan 8.210 nan 0.000 0.450 149 V N 5.999 125.688 119.914 -0.374 0.000 2.607 149 V HA 0.799 4.921 4.120 0.002 0.000 0.289 149 V C 0.180 176.151 176.094 -0.204 0.000 1.053 149 V CA 0.020 62.091 62.300 -0.383 0.000 0.996 149 V CB 1.599 32.978 31.823 -0.739 0.000 0.995 149 V HN 0.788 nan 8.190 nan 0.000 0.476 150 A N 6.370 129.138 122.820 -0.086 0.000 2.536 150 A HA 0.619 4.940 4.320 0.002 0.000 0.329 150 A C -0.402 177.209 177.584 0.045 0.000 1.321 150 A CA -0.484 51.550 52.037 -0.006 0.000 0.804 150 A CB 0.598 19.598 19.000 -0.000 0.000 1.126 150 A HN 1.070 nan 8.150 nan 0.000 0.480 151 V N 3.235 123.203 119.914 0.090 0.000 2.452 151 V HA -0.007 4.114 4.120 0.002 0.000 0.286 151 V C 0.589 176.742 176.094 0.097 0.000 0.995 151 V CA 0.658 63.024 62.300 0.111 0.000 1.116 151 V CB -0.328 31.604 31.823 0.182 0.000 0.954 151 V HN 0.932 nan 8.190 nan 0.000 0.473 152 N N 3.266 122.005 118.700 0.065 0.000 2.653 152 N HA 0.424 5.165 4.740 0.002 0.000 0.294 152 N C 0.015 175.534 175.510 0.015 0.000 1.305 152 N CA -0.820 52.259 53.050 0.049 0.000 0.827 152 N CB 1.074 39.596 38.487 0.058 0.000 1.415 152 N HN 0.499 nan 8.380 nan 0.000 0.546 153 K N -0.283 120.126 120.400 0.015 0.000 3.160 153 K HA -0.221 4.100 4.320 0.002 0.000 0.280 153 K C 0.455 177.024 176.600 -0.051 0.000 1.154 153 K CA 0.290 56.566 56.287 -0.019 0.000 0.822 153 K CB -1.087 31.376 32.500 -0.061 0.000 1.239 153 K HN 0.424 nan 8.250 nan 0.000 0.489 154 M N 1.777 121.353 119.600 -0.041 0.000 2.106 154 M HA -0.184 4.298 4.480 0.002 0.000 0.259 154 M C 1.869 177.945 176.300 -0.374 0.000 1.068 154 M CA 2.331 57.562 55.300 -0.115 0.000 1.100 154 M CB -0.346 32.241 32.600 -0.022 0.000 1.351 154 M HN 0.377 nan 8.290 nan 0.000 0.404 155 D N -0.422 119.775 120.400 -0.339 0.000 2.218 155 D HA -0.064 4.578 4.640 0.002 0.000 0.204 155 D C 0.739 176.887 176.300 -0.252 0.000 0.976 155 D CA 0.869 54.612 54.000 -0.429 0.000 0.853 155 D CB -0.810 39.975 40.800 -0.024 0.000 0.939 155 D HN 0.356 nan 8.370 nan 0.000 0.481 156 A N 1.873 124.599 122.820 -0.156 0.000 2.507 156 A HA 0.168 4.489 4.320 0.002 0.000 0.235 156 A C -1.305 176.219 177.584 -0.100 0.000 1.070 156 A CA -0.726 51.247 52.037 -0.106 0.000 0.768 156 A CB 0.135 19.077 19.000 -0.097 0.000 1.011 156 A HN -0.026 nan 8.150 nan 0.000 0.502 157 P HA -0.177 nan 4.420 nan 0.000 0.216 157 P C 0.380 177.656 177.300 -0.039 0.000 1.153 157 P CA 1.803 64.879 63.100 -0.040 0.000 0.858 157 P CB -0.041 31.640 31.700 -0.031 0.000 0.789 158 D N -1.429 118.945 120.400 -0.044 0.000 2.221 158 D HA -0.104 4.537 4.640 0.002 0.000 0.204 158 D C 1.674 177.954 176.300 -0.033 0.000 0.982 158 D CA 0.985 54.965 54.000 -0.034 0.000 0.857 158 D CB -0.710 40.070 40.800 -0.033 0.000 0.934 158 D HN 0.130 nan 8.370 nan 0.000 0.475 159 V N -0.480 119.403 119.914 -0.052 0.000 2.868 159 V HA 0.080 4.201 4.120 0.002 0.000 0.227 159 V C 0.945 177.009 176.094 -0.049 0.000 1.136 159 V CA 0.121 62.392 62.300 -0.049 0.000 1.206 159 V CB -0.413 31.367 31.823 -0.072 0.000 0.997 159 V HN 0.116 nan 8.190 nan 0.000 0.505 160 N N 0.055 118.671 118.700 -0.140 0.000 2.783 160 N HA -0.249 4.492 4.740 0.002 0.000 0.247 160 N C -0.470 175.092 175.510 0.087 0.000 1.089 160 N CA 0.983 53.973 53.050 -0.100 0.000 0.690 160 N CB -1.022 37.488 38.487 0.039 0.000 0.991 160 N HN 0.740 nan 8.380 nan 0.000 0.552 161 Y N -3.097 117.291 120.300 0.146 0.000 4.490 161 Y HA -0.275 4.276 4.550 0.002 0.000 0.233 161 Y C 0.536 176.623 175.900 0.313 0.000 1.101 161 Y CA 0.810 59.063 58.100 0.255 0.000 2.010 161 Y CB -1.692 36.910 38.460 0.236 0.000 1.622 161 Y HN 0.289 nan 8.280 nan 0.000 0.675 162 D N 1.633 122.164 120.400 0.217 0.000 2.382 162 D HA 0.007 4.648 4.640 0.002 0.000 0.259 162 D C 1.129 177.330 176.300 -0.166 0.000 1.224 162 D CA 0.410 54.425 54.000 0.024 0.000 0.894 162 D CB 0.895 41.693 40.800 -0.002 0.000 1.127 162 D HN 0.531 nan 8.370 nan 0.000 0.487 163 Q N 3.506 122.871 119.800 -0.724 0.000 2.541 163 Q HA -0.129 4.213 4.340 0.002 0.000 0.215 163 Q C 1.233 176.952 176.000 -0.468 0.000 0.977 163 Q CA 0.830 55.823 55.803 -1.349 0.000 0.934 163 Q CB 0.243 27.686 28.738 -2.159 0.000 0.988 163 Q HN 0.452 nan 8.270 nan 0.000 0.521 164 K N -0.575 119.678 120.400 -0.245 0.000 2.214 164 K HA -0.006 4.315 4.320 0.002 0.000 0.201 164 K C 2.120 178.714 176.600 -0.011 0.000 1.049 164 K CA -0.126 56.098 56.287 -0.105 0.000 0.978 164 K CB 0.180 32.619 32.500 -0.102 0.000 0.842 164 K HN -0.015 nan 8.250 nan 0.000 0.474 165 R N 0.529 121.032 120.500 0.004 0.000 2.070 165 R HA -0.176 4.165 4.340 0.002 0.000 0.233 165 R C 2.156 178.497 176.300 0.068 0.000 1.137 165 R CA 1.766 57.899 56.100 0.054 0.000 0.945 165 R CB -1.076 29.247 30.300 0.038 0.000 0.845 165 R HN 0.330 nan 8.270 nan 0.000 0.430 166 Y N 1.625 121.913 120.300 -0.019 0.000 2.096 166 Y HA -0.331 4.220 4.550 0.002 0.000 0.278 166 Y C 2.189 178.082 175.900 -0.012 0.000 1.192 166 Y CA 2.610 60.725 58.100 0.024 0.000 1.143 166 Y CB -0.335 38.231 38.460 0.177 0.000 0.963 166 Y HN 0.153 nan 8.280 nan 0.000 0.505 167 E N -0.202 120.019 120.200 0.034 0.000 2.204 167 E HA -0.179 4.172 4.350 0.002 0.000 0.194 167 E C 1.863 178.404 176.600 -0.098 0.000 0.989 167 E CA 1.258 57.627 56.400 -0.052 0.000 0.824 167 E CB -0.778 28.954 29.700 0.054 0.000 0.756 167 E HN 0.585 nan 8.360 nan 0.000 0.477 168 F N 0.300 120.133 119.950 -0.196 0.000 2.128 168 F HA -0.097 4.431 4.527 0.002 0.000 0.295 168 F C 2.118 177.758 175.800 -0.267 0.000 1.100 168 F CA 1.605 59.495 58.000 -0.182 0.000 1.260 168 F CB -0.814 38.098 39.000 -0.147 0.000 1.009 168 F HN -0.005 nan 8.300 nan 0.000 0.476 169 V N -0.539 118.890 119.914 -0.809 0.000 2.594 169 V HA -0.168 3.953 4.120 0.002 0.000 0.253 169 V C 1.995 177.738 176.094 -0.584 0.000 1.069 169 V CA 1.929 63.501 62.300 -1.213 0.000 1.082 169 V CB -1.434 29.554 31.823 -1.392 0.000 0.680 169 V HN 0.223 nan 8.190 nan 0.000 0.469 170 V N 1.179 120.796 119.914 -0.494 0.000 2.407 170 V HA -0.186 3.935 4.120 0.002 0.000 0.248 170 V C 2.820 178.707 176.094 -0.345 0.000 1.055 170 V CA 2.326 64.352 62.300 -0.458 0.000 1.049 170 V CB -0.906 30.522 31.823 -0.658 0.000 0.662 170 V HN 0.666 nan 8.190 nan 0.000 0.455 171 S N 0.309 115.841 115.700 -0.280 0.000 2.338 171 S HA -0.159 4.312 4.470 0.002 0.000 0.218 171 S C 2.090 176.638 174.600 -0.087 0.000 1.032 171 S CA 1.545 59.652 58.200 -0.156 0.000 0.999 171 S CB -0.386 62.761 63.200 -0.088 0.000 0.905 171 S HN 0.386 nan 8.310 nan 0.000 0.439 172 V N 2.787 122.610 119.914 -0.151 0.000 2.250 172 V HA -0.244 3.878 4.120 0.002 0.000 0.250 172 V C 2.283 178.461 176.094 0.140 0.000 1.060 172 V CA 1.811 64.107 62.300 -0.006 0.000 1.030 172 V CB -1.080 30.758 31.823 0.025 0.000 0.643 172 V HN 0.375 nan 8.190 nan 0.000 0.445 173 L N -0.681 120.663 121.223 0.202 0.000 1.989 173 L HA -0.228 4.114 4.340 0.002 0.000 0.211 173 L C 2.712 179.768 176.870 0.312 0.000 1.071 173 L CA 1.965 56.996 54.840 0.318 0.000 0.749 173 L CB -0.652 41.670 42.059 0.438 0.000 0.890 173 L HN 0.277 nan 8.230 nan 0.000 0.431 174 K N 0.054 120.564 120.400 0.183 0.000 2.063 174 K HA -0.254 4.067 4.320 0.002 0.000 0.208 174 K C 2.142 178.823 176.600 0.136 0.000 1.048 174 K CA 1.583 57.953 56.287 0.138 0.000 0.928 174 K CB -0.134 32.334 32.500 -0.054 0.000 0.713 174 K HN 0.220 nan 8.250 nan 0.000 0.442 175 K N 0.723 121.194 120.400 0.119 0.000 1.991 175 K HA -0.229 4.092 4.320 0.002 0.000 0.212 175 K C 2.078 178.773 176.600 0.159 0.000 1.049 175 K CA 1.797 58.155 56.287 0.118 0.000 0.932 175 K CB -0.390 32.178 32.500 0.115 0.000 0.717 175 K HN 0.045 nan 8.250 nan 0.000 0.441 176 F N 1.769 121.766 119.950 0.078 0.000 2.095 176 F HA -0.190 4.339 4.527 0.002 0.000 0.298 176 F C 2.120 177.997 175.800 0.129 0.000 1.104 176 F CA 1.978 60.028 58.000 0.084 0.000 1.232 176 F CB -0.228 38.814 39.000 0.070 0.000 0.987 176 F HN 0.065 nan 8.300 nan 0.000 0.475 177 M N -0.344 119.318 119.600 0.102 0.000 2.159 177 M HA -0.169 4.312 4.480 0.002 0.000 0.263 177 M C 2.110 178.453 176.300 0.073 0.000 1.063 177 M CA 1.463 56.850 55.300 0.144 0.000 1.110 177 M CB -0.523 32.278 32.600 0.335 0.000 1.374 177 M HN -0.035 nan 8.290 nan 0.000 0.411 178 K N 1.089 121.527 120.400 0.065 0.000 2.063 178 K HA -0.080 4.241 4.320 0.002 0.000 0.208 178 K C 1.951 178.516 176.600 -0.058 0.000 1.048 178 K CA 1.789 58.094 56.287 0.029 0.000 0.928 178 K CB -1.191 31.333 32.500 0.041 0.000 0.713 178 K HN 0.367 nan 8.250 nan 0.000 0.442 179 G N -0.190 108.547 108.800 -0.105 0.000 2.448 179 G HA2 -0.172 3.789 3.960 0.002 0.000 0.219 179 G HA3 -0.172 3.789 3.960 0.002 0.000 0.219 179 G C 1.109 175.870 174.900 -0.231 0.000 1.127 179 G CA 0.656 45.668 45.100 -0.146 0.000 0.766 179 G HN 0.253 nan 8.290 nan 0.000 0.552 180 L N 0.138 121.165 121.223 -0.327 0.000 2.492 180 L HA 0.334 4.675 4.340 0.002 0.000 0.223 180 L C 2.184 178.820 176.870 -0.391 0.000 1.132 180 L CA 0.995 55.598 54.840 -0.396 0.000 0.850 180 L CB -0.022 41.732 42.059 -0.508 0.000 0.966 180 L HN 0.388 nan 8.230 nan 0.000 0.454 181 G N -2.594 106.048 108.800 -0.262 0.000 2.179 181 G HA2 -0.310 3.651 3.960 0.002 0.000 0.220 181 G HA3 -0.310 3.651 3.960 0.002 0.000 0.220 181 G C 0.274 175.098 174.900 -0.127 0.000 0.990 181 G CA -0.379 44.605 45.100 -0.194 0.000 0.646 181 G HN 0.251 nan 8.290 nan 0.000 0.517 182 Y N 1.601 121.875 120.300 -0.043 0.000 2.712 182 Y HA 0.184 4.736 4.550 0.002 0.000 0.333 182 Y C 1.657 177.568 175.900 0.017 0.000 1.225 182 Y CA 0.416 58.513 58.100 -0.005 0.000 1.499 182 Y CB 0.459 38.926 38.460 0.011 0.000 1.288 182 Y HN 0.219 nan 8.280 nan 0.000 0.575 183 Q N 3.332 123.260 119.800 0.213 0.000 3.159 183 Q HA -0.003 4.339 4.340 0.002 0.000 0.280 183 Q C 1.269 177.357 176.000 0.147 0.000 1.403 183 Q CA -0.201 55.684 55.803 0.137 0.000 0.957 183 Q CB -0.030 28.772 28.738 0.106 0.000 1.729 183 Q HN 0.751 nan 8.270 nan 0.000 0.551 184 V N 1.796 121.806 119.914 0.160 0.000 2.280 184 V HA -0.425 3.697 4.120 0.002 0.000 0.258 184 V C 2.380 178.565 176.094 0.151 0.000 1.081 184 V CA 2.687 65.090 62.300 0.172 0.000 1.070 184 V CB -1.232 30.672 31.823 0.134 0.000 0.666 184 V HN 0.876 nan 8.190 nan 0.000 0.450 185 D N -0.232 120.230 120.400 0.104 0.000 2.133 185 D HA -0.269 4.372 4.640 0.002 0.000 0.195 185 D C 2.181 178.546 176.300 0.107 0.000 0.997 185 D CA 2.657 56.710 54.000 0.087 0.000 0.840 185 D CB -0.542 40.297 40.800 0.064 0.000 0.947 185 D HN 0.649 nan 8.370 nan 0.000 0.452 186 K N -0.653 119.812 120.400 0.109 0.000 2.432 186 K HA 0.446 4.767 4.320 0.002 0.000 0.196 186 K C 1.090 177.762 176.600 0.120 0.000 1.038 186 K CA 0.811 57.159 56.287 0.103 0.000 0.986 186 K CB -0.541 32.012 32.500 0.088 0.000 0.782 186 K HN 0.864 nan 8.250 nan 0.000 0.485 187 I N 0.633 121.298 120.570 0.159 0.000 2.385 187 I HA 0.428 4.599 4.170 0.002 0.000 0.294 187 I C -2.863 173.422 176.117 0.280 0.000 0.988 187 I CA -2.963 58.430 61.300 0.155 0.000 1.265 187 I CB 2.150 40.199 38.000 0.082 0.000 1.388 187 I HN -0.064 nan 8.210 nan 0.000 0.480 188 P HA 0.298 nan 4.420 nan 0.000 0.297 188 P C -1.470 176.008 177.300 0.295 0.000 1.319 188 P CA -0.121 63.155 63.100 0.293 0.000 0.810 188 P CB 0.566 32.377 31.700 0.185 0.000 0.947 189 F N 3.916 123.972 119.950 0.177 0.000 2.334 189 F HA 0.290 4.818 4.527 0.002 0.000 0.367 189 F C 0.676 176.643 175.800 0.279 0.000 1.115 189 F CA -0.965 57.143 58.000 0.180 0.000 1.116 189 F CB 0.683 39.753 39.000 0.116 0.000 1.230 189 F HN 0.107 nan 8.300 nan 0.000 0.484 190 I N 5.785 126.503 120.570 0.246 0.000 2.304 190 I HA 0.257 4.428 4.170 0.002 0.000 0.291 190 I C -2.406 173.703 176.117 -0.013 0.000 1.018 190 I CA -3.177 58.154 61.300 0.052 0.000 1.260 190 I CB 0.691 38.700 38.000 0.014 0.000 1.390 190 I HN 0.231 nan 8.210 nan 0.000 0.475 191 P HA 0.243 nan 4.420 nan 0.000 0.276 191 P C -0.423 176.764 177.300 -0.189 0.000 1.243 191 P CA 0.149 63.173 63.100 -0.126 0.000 0.768 191 P CB 1.535 32.964 31.700 -0.451 0.000 0.856 192 V N 0.162 120.056 119.914 -0.033 0.000 3.202 192 V HA 0.811 4.932 4.120 0.002 0.000 0.306 192 V C -1.014 175.111 176.094 0.051 0.000 1.283 192 V CA -1.062 61.229 62.300 -0.015 0.000 1.065 192 V CB 1.928 33.745 31.823 -0.010 0.000 1.079 192 V HN 0.516 nan 8.190 nan 0.000 0.448 193 S N 0.499 116.251 115.700 0.085 0.000 2.774 193 S HA 0.728 5.200 4.470 0.002 0.000 0.297 193 S C 0.744 175.453 174.600 0.183 0.000 1.143 193 S CA 0.119 58.398 58.200 0.133 0.000 1.090 193 S CB 1.126 64.426 63.200 0.167 0.000 1.019 193 S HN 1.979 nan 8.310 nan 0.000 0.482 194 A N 5.405 128.337 122.820 0.187 0.000 2.121 194 A HA 0.095 4.416 4.320 0.002 0.000 0.218 194 A C 1.522 179.307 177.584 0.336 0.000 1.154 194 A CA 0.432 52.605 52.037 0.228 0.000 0.679 194 A CB -0.476 18.628 19.000 0.174 0.000 0.795 194 A HN 0.967 nan 8.150 nan 0.000 0.458 195 W N 0.493 121.850 121.300 0.095 0.000 2.681 195 W HA -0.049 4.612 4.660 0.002 0.000 0.311 195 W C 2.471 179.041 176.519 0.085 0.000 1.100 195 W CA 1.448 58.823 57.345 0.051 0.000 1.504 195 W CB -0.314 29.123 29.460 -0.037 0.000 1.201 195 W HN 0.274 nan 8.180 nan 0.000 0.488 196 K N 0.719 121.155 120.400 0.060 0.000 2.020 196 K HA -0.078 4.243 4.320 0.002 0.000 0.212 196 K C 1.833 178.522 176.600 0.148 0.000 1.050 196 K CA 3.056 59.330 56.287 -0.023 0.000 0.929 196 K CB -1.555 31.030 32.500 0.142 0.000 0.714 196 K HN 0.770 nan 8.250 nan 0.000 0.443 197 G N -0.408 108.529 108.800 0.228 0.000 2.902 197 G HA2 -0.017 3.944 3.960 0.002 0.000 0.215 197 G HA3 -0.017 3.944 3.960 0.002 0.000 0.215 197 G C -0.479 174.457 174.900 0.060 0.000 0.976 197 G CA 0.102 45.321 45.100 0.198 0.000 0.794 197 G HN 0.576 nan 8.290 nan 0.000 0.557 198 D N 1.262 121.715 120.400 0.089 0.000 2.571 198 D HA 0.345 4.986 4.640 0.002 0.000 0.231 198 D C 1.151 177.440 176.300 -0.018 0.000 1.133 198 D CA 0.944 54.967 54.000 0.038 0.000 0.862 198 D CB 0.292 41.158 40.800 0.109 0.000 1.179 198 D HN 0.141 nan 8.370 nan 0.000 0.474 199 N N 0.462 119.127 118.700 -0.057 0.000 2.778 199 N HA -0.186 4.556 4.740 0.002 0.000 0.249 199 N C 0.450 175.926 175.510 -0.057 0.000 1.069 199 N CA 0.291 53.297 53.050 -0.074 0.000 0.831 199 N CB -0.709 37.683 38.487 -0.157 0.000 1.142 199 N HN 0.283 nan 8.380 nan 0.000 0.573 200 L N 0.567 121.749 121.223 -0.068 0.000 1.961 200 L HA 0.025 4.366 4.340 0.002 0.000 0.209 200 L C 2.227 179.049 176.870 -0.079 0.000 1.075 200 L CA 1.898 56.685 54.840 -0.089 0.000 0.749 200 L CB -0.482 41.486 42.059 -0.151 0.000 0.890 200 L HN 0.493 nan 8.230 nan 0.000 0.433 201 I N -4.384 116.133 120.570 -0.088 0.000 4.244 201 I HA 0.219 4.390 4.170 0.002 0.000 0.318 201 I C 0.379 176.471 176.117 -0.042 0.000 1.282 201 I CA 0.420 61.683 61.300 -0.062 0.000 1.276 201 I CB -0.154 37.795 38.000 -0.085 0.000 1.183 201 I HN 0.154 nan 8.210 nan 0.000 0.431 202 E N 2.765 122.934 120.200 -0.053 0.000 2.224 202 E HA 0.393 4.744 4.350 0.002 0.000 0.265 202 E C -0.585 175.991 176.600 -0.039 0.000 0.878 202 E CA -0.820 55.554 56.400 -0.043 0.000 0.759 202 E CB 1.576 31.244 29.700 -0.053 0.000 1.164 202 E HN 0.078 nan 8.360 nan 0.000 0.414 203 R N 1.519 122.004 120.500 -0.025 0.000 2.478 203 R HA -0.066 4.275 4.340 0.002 0.000 0.281 203 R C 0.018 176.284 176.300 -0.057 0.000 0.939 203 R CA 0.267 56.353 56.100 -0.024 0.000 1.120 203 R CB 0.040 30.326 30.300 -0.025 0.000 0.885 203 R HN 0.309 nan 8.270 nan 0.000 0.415 204 S N 3.249 118.900 115.700 -0.082 0.000 2.457 204 S HA 0.291 4.762 4.470 0.002 0.000 0.289 204 S C -1.437 173.066 174.600 -0.161 0.000 1.163 204 S CA -1.762 56.368 58.200 -0.116 0.000 1.078 204 S CB 1.209 64.336 63.200 -0.121 0.000 0.987 204 S HN 0.295 nan 8.310 nan 0.000 0.482 205 P HA -0.077 nan 4.420 nan 0.000 0.215 205 P C 0.687 177.851 177.300 -0.226 0.000 1.153 205 P CA 1.037 64.044 63.100 -0.155 0.000 0.853 205 P CB 0.040 31.666 31.700 -0.123 0.000 0.788 206 N N -1.288 117.197 118.700 -0.360 0.000 2.550 206 N HA -0.022 4.719 4.740 0.002 0.000 0.186 206 N C 0.660 175.888 175.510 -0.470 0.000 1.110 206 N CA 0.836 53.526 53.050 -0.599 0.000 0.912 206 N CB -0.306 37.362 38.487 -1.364 0.000 0.968 206 N HN 0.303 nan 8.380 nan 0.000 0.448 207 M N 0.202 119.565 119.600 -0.395 0.000 2.952 207 M HA 0.234 4.715 4.480 0.002 0.000 0.259 207 M C -2.005 173.874 176.300 -0.701 0.000 1.306 207 M CA -1.409 53.519 55.300 -0.621 0.000 0.626 207 M CB 2.157 34.282 32.600 -0.791 0.000 1.423 207 M HN -0.226 nan 8.290 nan 0.000 0.459 208 P HA -0.132 nan 4.420 nan 0.000 0.226 208 P C 1.150 178.389 177.300 -0.101 0.000 1.153 208 P CA 1.086 64.091 63.100 -0.159 0.000 0.777 208 P CB -0.245 31.435 31.700 -0.033 0.000 0.794 209 W N -1.686 119.622 121.300 0.013 0.000 2.699 209 W HA -0.040 4.621 4.660 0.002 0.000 0.249 209 W C 1.628 178.168 176.519 0.035 0.000 1.280 209 W CA -0.162 57.191 57.345 0.014 0.000 1.345 209 W CB -1.778 27.689 29.460 0.011 0.000 1.128 209 W HN 0.075 nan 8.180 nan 0.000 0.642 210 Y N 3.357 123.346 120.300 -0.519 0.000 2.062 210 Y HA -0.289 4.262 4.550 0.002 0.000 0.272 210 Y C 1.632 177.445 175.900 -0.145 0.000 1.117 210 Y CA 2.830 60.641 58.100 -0.481 0.000 1.095 210 Y CB -0.600 37.446 38.460 -0.689 0.000 0.985 210 Y HN -0.048 nan 8.280 nan 0.000 0.479 211 N N -0.790 117.623 118.700 -0.478 0.000 2.936 211 N HA -0.173 4.568 4.740 0.002 0.000 0.236 211 N C 0.239 175.361 175.510 -0.647 0.000 0.930 211 N CA 0.826 53.622 53.050 -0.423 0.000 0.966 211 N CB -1.854 36.511 38.487 -0.203 0.000 1.090 211 N HN 0.545 nan 8.380 nan 0.000 0.592 212 G N 1.057 108.943 108.800 -1.524 0.000 2.537 212 G HA2 0.570 4.531 3.960 0.002 0.000 0.297 212 G HA3 0.570 4.531 3.960 0.002 0.000 0.297 212 G C -2.495 172.111 174.900 -0.490 0.000 1.310 212 G CA -0.662 43.787 45.100 -1.085 0.000 1.027 212 G HN -0.008 nan 8.290 nan 0.000 0.505 213 P HA 0.186 nan 4.420 nan 0.000 0.275 213 P C 0.478 177.937 177.300 0.266 0.000 1.228 213 P CA -0.121 63.047 63.100 0.115 0.000 0.786 213 P CB 0.778 32.545 31.700 0.112 0.000 0.927 214 T N 0.091 114.744 114.554 0.165 0.000 2.726 214 T HA 0.061 4.412 4.350 0.002 0.000 0.294 214 T C 1.343 176.095 174.700 0.085 0.000 1.013 214 T CA -0.643 61.529 62.100 0.120 0.000 0.996 214 T CB 0.165 69.067 68.868 0.056 0.000 1.016 214 T HN 0.217 nan 8.240 nan 0.000 0.529 215 L N 1.179 122.423 121.223 0.036 0.000 2.012 215 L HA -0.036 4.305 4.340 0.002 0.000 0.210 215 L C 2.564 179.453 176.870 0.032 0.000 1.073 215 L CA 1.591 56.441 54.840 0.018 0.000 0.748 215 L CB -1.034 41.010 42.059 -0.025 0.000 0.891 215 L HN 0.663 nan 8.230 nan 0.000 0.431 216 V N -0.019 119.912 119.914 0.029 0.000 2.332 216 V HA -0.305 3.816 4.120 0.002 0.000 0.248 216 V C 2.549 178.708 176.094 0.108 0.000 1.055 216 V CA 2.123 64.466 62.300 0.071 0.000 1.038 216 V CB -0.644 31.211 31.823 0.053 0.000 0.651 216 V HN 0.539 nan 8.190 nan 0.000 0.450 217 E N 0.072 120.324 120.200 0.085 0.000 2.110 217 E HA -0.187 4.164 4.350 0.002 0.000 0.193 217 E C 2.315 178.980 176.600 0.109 0.000 0.988 217 E CA 1.240 57.694 56.400 0.090 0.000 0.804 217 E CB -0.305 29.437 29.700 0.070 0.000 0.745 217 E HN 0.621 nan 8.360 nan 0.000 0.458 218 A N 1.305 124.187 122.820 0.104 0.000 1.933 218 A HA -0.138 4.183 4.320 0.002 0.000 0.218 218 A C 2.188 179.847 177.584 0.125 0.000 1.175 218 A CA 0.898 52.998 52.037 0.104 0.000 0.628 218 A CB -0.529 18.521 19.000 0.084 0.000 0.814 218 A HN 0.120 nan 8.150 nan 0.000 0.444 219 L N -0.508 120.797 121.223 0.138 0.000 2.046 219 L HA -0.179 4.162 4.340 0.002 0.000 0.208 219 L C 1.864 178.980 176.870 0.410 0.000 1.077 219 L CA 1.491 56.456 54.840 0.209 0.000 0.747 219 L CB -0.722 41.432 42.059 0.159 0.000 0.896 219 L HN 0.312 nan 8.230 nan 0.000 0.432 220 D N -0.157 120.447 120.400 0.340 0.000 2.264 220 D HA -0.156 4.485 4.640 0.002 0.000 0.208 220 D C 1.963 178.433 176.300 0.282 0.000 0.966 220 D CA 0.949 55.135 54.000 0.310 0.000 0.864 220 D CB -0.005 40.882 40.800 0.146 0.000 0.933 220 D HN 0.470 nan 8.370 nan 0.000 0.499 221 Q N -0.115 119.819 119.800 0.223 0.000 2.403 221 Q HA 0.145 4.486 4.340 0.002 0.000 0.203 221 Q C 0.365 176.475 176.000 0.184 0.000 0.932 221 Q CA -0.052 55.855 55.803 0.173 0.000 0.945 221 Q CB 0.508 29.318 28.738 0.121 0.000 1.045 221 Q HN 0.259 nan 8.270 nan 0.000 0.511 222 L N 1.103 122.469 121.223 0.238 0.000 2.417 222 L HA 0.258 4.600 4.340 0.002 0.000 0.268 222 L C 0.480 177.438 176.870 0.147 0.000 1.158 222 L CA -0.285 54.644 54.840 0.149 0.000 0.819 222 L CB 0.396 42.512 42.059 0.094 0.000 1.112 222 L HN 0.109 nan 8.230 nan 0.000 0.458 223 Q N 3.351 123.189 119.800 0.064 0.000 2.316 223 Q HA 0.584 4.926 4.340 0.002 0.000 0.264 223 Q C -2.627 173.360 176.000 -0.022 0.000 0.987 223 Q CA -1.980 53.864 55.803 0.068 0.000 0.852 223 Q CB 0.855 29.635 28.738 0.070 0.000 1.287 223 Q HN 0.418 nan 8.270 nan 0.000 0.448 224 P HA 0.406 nan 4.420 nan 0.000 0.272 224 P C -2.353 174.928 177.300 -0.030 0.000 1.223 224 P CA -0.765 62.289 63.100 -0.078 0.000 0.784 224 P CB 0.322 32.009 31.700 -0.022 0.000 0.923 225 P HA 0.446 nan 4.420 nan 0.000 0.286 225 P C -0.970 176.323 177.300 -0.012 0.000 1.292 225 P CA -0.913 62.177 63.100 -0.017 0.000 0.842 225 P CB 0.663 32.352 31.700 -0.017 0.000 1.207 226 A N 0.734 123.549 122.820 -0.008 0.000 2.448 226 A HA 0.274 4.595 4.320 0.002 0.000 0.239 226 A C -0.110 177.465 177.584 -0.014 0.000 1.080 226 A CA 0.154 52.184 52.037 -0.010 0.000 0.779 226 A CB -0.363 18.630 19.000 -0.012 0.000 1.026 226 A HN 0.487 nan 8.150 nan 0.000 0.499 227 K N 2.057 122.447 120.400 -0.016 0.000 2.687 227 K HA 0.280 4.601 4.320 0.002 0.000 0.197 227 K C -2.815 173.771 176.600 -0.023 0.000 1.049 227 K CA -1.320 54.956 56.287 -0.019 0.000 1.030 227 K CB 1.442 33.931 32.500 -0.017 0.000 1.261 227 K HN 0.488 nan 8.250 nan 0.000 0.565 228 P HA -0.028 nan 4.420 nan 0.000 0.264 228 P C 0.445 177.727 177.300 -0.030 0.000 1.537 228 P CA -0.044 63.038 63.100 -0.030 0.000 1.189 228 P CB 0.877 32.555 31.700 -0.037 0.000 1.687 229 V N 2.055 121.953 119.914 -0.027 0.000 3.506 229 V HA -0.032 4.089 4.120 0.002 0.000 0.263 229 V C 1.985 178.065 176.094 -0.022 0.000 1.203 229 V CA 2.160 64.444 62.300 -0.026 0.000 1.133 229 V CB -0.761 31.046 31.823 -0.026 0.000 0.802 229 V HN 0.362 nan 8.190 nan 0.000 0.459 230 D N 0.013 120.399 120.400 -0.023 0.000 2.312 230 D HA -0.014 4.628 4.640 0.002 0.000 0.211 230 D C 1.231 177.519 176.300 -0.021 0.000 0.964 230 D CA 0.657 54.644 54.000 -0.022 0.000 0.877 230 D CB -0.179 40.608 40.800 -0.022 0.000 0.924 230 D HN 0.582 nan 8.370 nan 0.000 0.515 231 K N 0.817 121.203 120.400 -0.023 0.000 2.154 231 K HA 0.357 4.678 4.320 0.002 0.000 0.264 231 K C -2.414 174.177 176.600 -0.015 0.000 1.008 231 K CA -1.583 54.690 56.287 -0.023 0.000 0.937 231 K CB 1.520 34.001 32.500 -0.033 0.000 1.002 231 K HN 0.164 nan 8.250 nan 0.000 0.469 232 P HA -0.057 nan 4.420 nan 0.000 0.269 232 P C -0.552 176.738 177.300 -0.016 0.000 1.209 232 P CA -0.482 62.624 63.100 0.012 0.000 0.776 232 P CB 0.466 32.170 31.700 0.006 0.000 0.876 233 L N 3.972 125.192 121.223 -0.005 0.000 2.628 233 L HA 0.006 4.347 4.340 0.002 0.000 0.274 233 L C 0.284 177.054 176.870 -0.168 0.000 1.209 233 L CA 1.220 55.977 54.840 -0.138 0.000 0.930 233 L CB -0.647 41.179 42.059 -0.388 0.000 1.183 233 L HN 0.274 nan 8.230 nan 0.000 0.492 234 R N 7.203 127.610 120.500 -0.155 0.000 2.502 234 R HA 0.520 4.861 4.340 0.002 0.000 0.300 234 R C -1.175 175.030 176.300 -0.158 0.000 0.984 234 R CA -0.443 55.564 56.100 -0.155 0.000 0.882 234 R CB 1.303 31.530 30.300 -0.121 0.000 1.180 234 R HN 0.676 nan 8.270 nan 0.000 0.444 235 I N 2.928 123.400 120.570 -0.163 0.000 2.466 235 I HA 0.324 4.495 4.170 0.002 0.000 0.279 235 I C -2.381 173.718 176.117 -0.031 0.000 1.033 235 I CA -2.353 58.886 61.300 -0.101 0.000 1.123 235 I CB 2.096 40.018 38.000 -0.131 0.000 1.237 235 I HN 0.052 nan 8.210 nan 0.000 0.460 236 P HA -0.012 nan 4.420 nan 0.000 0.266 236 P C 0.029 177.391 177.300 0.104 0.000 1.215 236 P CA 0.088 63.169 63.100 -0.031 0.000 0.763 236 P CB 0.853 32.537 31.700 -0.027 0.000 0.806 237 V N 4.166 124.169 119.914 0.148 0.000 2.614 237 V HA 0.093 4.214 4.120 0.002 0.000 0.291 237 V C 1.134 177.300 176.094 0.120 0.000 1.049 237 V CA 0.381 62.775 62.300 0.158 0.000 1.038 237 V CB 1.325 33.233 31.823 0.143 0.000 0.980 237 V HN 0.515 nan 8.190 nan 0.000 0.481 238 Q N 5.238 125.102 119.800 0.106 0.000 2.378 238 Q HA 0.351 4.692 4.340 0.002 0.000 0.229 238 Q C 0.508 176.543 176.000 0.059 0.000 0.882 238 Q CA 1.064 56.936 55.803 0.117 0.000 0.936 238 Q CB 0.177 29.017 28.738 0.170 0.000 1.092 238 Q HN 0.944 nan 8.270 nan 0.000 0.535 239 N N -2.046 116.646 118.700 -0.013 0.000 3.355 239 N HA 0.465 5.206 4.740 0.002 0.000 0.238 239 N C -2.115 173.236 175.510 -0.264 0.000 1.466 239 N CA -0.535 52.419 53.050 -0.161 0.000 0.882 239 N CB 1.527 39.891 38.487 -0.204 0.000 1.406 239 N HN -0.134 nan 8.380 nan 0.000 0.500 240 V N 2.142 121.779 119.914 -0.463 0.000 2.610 240 V HA 0.413 4.534 4.120 0.002 0.000 0.298 240 V C -1.504 174.298 176.094 -0.486 0.000 1.067 240 V CA -0.594 61.477 62.300 -0.381 0.000 0.894 240 V CB 0.845 32.498 31.823 -0.285 0.000 1.015 240 V HN 0.565 nan 8.190 nan 0.000 0.432 241 Y N 1.446 121.691 120.300 -0.091 0.000 2.453 241 Y HA 0.689 5.240 4.550 0.002 0.000 0.326 241 Y C 0.782 176.638 175.900 -0.073 0.000 1.186 241 Y CA -0.695 57.367 58.100 -0.064 0.000 1.200 241 Y CB 1.947 40.382 38.460 -0.043 0.000 1.247 241 Y HN 0.568 nan 8.280 nan 0.000 0.482 242 S N 2.623 118.386 115.700 0.105 0.000 2.474 242 S HA 0.673 5.144 4.470 0.002 0.000 0.321 242 S C -1.128 173.508 174.600 0.060 0.000 1.080 242 S CA -0.488 57.739 58.200 0.045 0.000 1.106 242 S CB -0.401 62.804 63.200 0.008 0.000 0.984 242 S HN 0.537 nan 8.310 nan 0.000 0.464 243 I N 5.221 125.816 120.570 0.041 0.000 2.474 243 I HA 0.409 4.580 4.170 0.002 0.000 0.294 243 I C -2.346 173.781 176.117 0.016 0.000 1.005 243 I CA -2.843 58.473 61.300 0.027 0.000 1.113 243 I CB 2.105 40.114 38.000 0.015 0.000 1.289 243 I HN 0.412 nan 8.210 nan 0.000 0.436 244 P HA 0.067 nan 4.420 nan 0.000 0.263 244 P C 0.802 178.109 177.300 0.011 0.000 1.195 244 P CA 0.793 63.899 63.100 0.010 0.000 0.762 244 P CB 0.498 32.203 31.700 0.008 0.000 0.799 245 G N 2.680 111.486 108.800 0.011 0.000 2.176 245 G HA2 -0.244 3.717 3.960 0.002 0.000 0.253 245 G HA3 -0.244 3.717 3.960 0.002 0.000 0.253 245 G C 0.753 175.662 174.900 0.015 0.000 0.979 245 G CA 0.395 45.502 45.100 0.013 0.000 0.641 245 G HN 0.728 nan 8.290 nan 0.000 0.530 246 A N -1.356 121.472 122.820 0.014 0.000 2.048 246 A HA 0.730 5.051 4.320 0.002 0.000 0.197 246 A C 2.246 179.836 177.584 0.010 0.000 1.486 246 A CA 1.795 53.841 52.037 0.016 0.000 1.029 246 A CB 0.079 19.090 19.000 0.017 0.000 1.101 246 A HN 2.514 nan 8.150 nan 0.000 0.470 247 G N -0.511 108.292 108.800 0.005 0.000 2.481 247 G HA2 0.056 4.017 3.960 0.002 0.000 0.230 247 G HA3 0.056 4.017 3.960 0.002 0.000 0.230 247 G C 0.303 175.194 174.900 -0.015 0.000 1.210 247 G CA 0.410 45.508 45.100 -0.004 0.000 0.936 247 G HN 1.668 nan 8.290 nan 0.000 0.583 248 T N -1.502 113.029 114.554 -0.037 0.000 2.743 248 T HA 0.590 4.941 4.350 0.002 0.000 0.293 248 T C -0.004 174.634 174.700 -0.104 0.000 0.945 248 T CA 0.385 62.443 62.100 -0.070 0.000 1.030 248 T CB 1.295 70.101 68.868 -0.104 0.000 0.912 248 T HN 2.187 nan 8.240 nan 0.000 0.483 249 V N 6.299 126.160 119.914 -0.089 0.000 2.357 249 V HA 0.569 4.690 4.120 0.002 0.000 0.281 249 V C -2.711 173.281 176.094 -0.170 0.000 1.015 249 V CA -2.595 59.623 62.300 -0.136 0.000 0.827 249 V CB 1.456 33.255 31.823 -0.041 0.000 1.018 249 V HN 0.843 nan 8.190 nan 0.000 0.432 250 P HA 0.221 nan 4.420 nan 0.000 0.269 250 P C -0.611 176.549 177.300 -0.233 0.000 1.209 250 P CA 0.219 63.089 63.100 -0.384 0.000 0.776 250 P CB 1.520 32.866 31.700 -0.589 0.000 0.876 251 V N 1.458 121.374 119.914 0.003 0.000 2.864 251 V HA 0.914 5.035 4.120 0.002 0.000 0.314 251 V C 0.616 176.799 176.094 0.148 0.000 1.073 251 V CA -0.117 62.249 62.300 0.111 0.000 0.956 251 V CB 1.890 33.778 31.823 0.107 0.000 1.023 251 V HN 1.018 nan 8.190 nan 0.000 0.435 252 G N 2.182 111.065 108.800 0.139 0.000 2.328 252 G HA2 0.456 4.418 3.960 0.002 0.000 0.295 252 G HA3 0.456 4.418 3.960 0.002 0.000 0.295 252 G C -2.003 172.935 174.900 0.064 0.000 1.413 252 G CA -0.814 44.360 45.100 0.124 0.000 0.817 252 G HN 0.566 nan 8.290 nan 0.000 0.546 253 R N 0.673 121.206 120.500 0.056 0.000 2.387 253 R HA 0.545 4.886 4.340 0.002 0.000 0.314 253 R C -0.154 176.142 176.300 -0.008 0.000 0.958 253 R CA -0.419 55.699 56.100 0.030 0.000 0.846 253 R CB 1.410 31.755 30.300 0.075 0.000 1.147 253 R HN 0.415 nan 8.270 nan 0.000 0.447 254 V N 5.329 125.209 119.914 -0.056 0.000 2.599 254 V HA -0.035 4.087 4.120 0.002 0.000 0.300 254 V C 1.270 177.334 176.094 -0.051 0.000 1.034 254 V CA 0.583 62.828 62.300 -0.091 0.000 1.115 254 V CB 1.020 32.767 31.823 -0.127 0.000 0.934 254 V HN 0.784 nan 8.190 nan 0.000 0.485 255 E N 1.970 122.136 120.200 -0.058 0.000 2.290 255 E HA 0.115 4.466 4.350 0.002 0.000 0.199 255 E C 0.736 177.310 176.600 -0.044 0.000 0.912 255 E CA 0.883 57.262 56.400 -0.035 0.000 0.924 255 E CB 0.896 30.578 29.700 -0.029 0.000 0.901 255 E HN 0.906 nan 8.360 nan 0.000 0.487 256 T N -2.089 112.427 114.554 -0.063 0.000 2.900 256 T HA 0.634 4.986 4.350 0.002 0.000 0.303 256 T C 0.538 175.199 174.700 -0.066 0.000 1.142 256 T CA -0.318 61.748 62.100 -0.057 0.000 1.007 256 T CB 2.618 71.455 68.868 -0.052 0.000 1.156 256 T HN 0.285 nan 8.240 nan 0.000 0.490 257 G N 0.159 108.931 108.800 -0.046 0.000 2.698 257 G HA2 0.104 4.065 3.960 0.002 0.000 0.233 257 G HA3 0.104 4.065 3.960 0.002 0.000 0.233 257 G C -0.951 173.924 174.900 -0.041 0.000 1.352 257 G CA -0.349 44.733 45.100 -0.029 0.000 0.879 257 G HN 1.632 nan 8.290 nan 0.000 0.567 258 V N -0.034 119.876 119.914 -0.007 0.000 2.686 258 V HA 0.618 4.739 4.120 0.002 0.000 0.306 258 V C -0.217 175.869 176.094 -0.012 0.000 1.065 258 V CA -0.528 61.755 62.300 -0.028 0.000 0.894 258 V CB 1.684 33.496 31.823 -0.018 0.000 1.004 258 V HN 1.086 nan 8.190 nan 0.000 0.424 259 L N 6.056 127.216 121.223 -0.106 0.000 2.257 259 L HA 0.605 4.946 4.340 0.002 0.000 0.290 259 L C 0.069 176.895 176.870 -0.073 0.000 1.044 259 L CA 0.222 54.979 54.840 -0.138 0.000 0.810 259 L CB 0.657 42.527 42.059 -0.315 0.000 1.193 259 L HN 0.597 nan 8.230 nan 0.000 0.425 260 R N 4.080 124.575 120.500 -0.008 0.000 2.393 260 R HA 0.510 4.851 4.340 0.002 0.000 0.310 260 R C -0.731 175.571 176.300 0.004 0.000 0.968 260 R CA -1.135 54.960 56.100 -0.008 0.000 0.867 260 R CB 1.660 31.960 30.300 0.001 0.000 1.124 260 R HN 0.393 nan 8.270 nan 0.000 0.450 261 V N 2.569 122.484 119.914 0.002 0.000 2.752 261 V HA -0.053 4.068 4.120 0.002 0.000 0.306 261 V C 1.535 177.643 176.094 0.024 0.000 1.099 261 V CA 2.296 64.608 62.300 0.021 0.000 1.240 261 V CB 0.738 32.573 31.823 0.019 0.000 0.887 261 V HN 1.181 nan 8.190 nan 0.000 0.499 262 G N 3.653 112.475 108.800 0.036 0.000 2.258 262 G HA2 -0.201 3.760 3.960 0.002 0.000 0.233 262 G HA3 -0.201 3.760 3.960 0.002 0.000 0.233 262 G C -0.010 174.913 174.900 0.039 0.000 1.006 262 G CA 0.088 45.208 45.100 0.033 0.000 0.620 262 G HN 0.700 nan 8.290 nan 0.000 0.511 263 D N 1.676 122.105 120.400 0.049 0.000 2.455 263 D HA 0.386 5.027 4.640 0.002 0.000 0.241 263 D C 0.703 177.049 176.300 0.076 0.000 1.138 263 D CA 0.323 54.367 54.000 0.074 0.000 0.877 263 D CB 0.645 41.520 40.800 0.124 0.000 1.187 263 D HN 0.025 nan 8.370 nan 0.000 0.451 264 K N 1.469 121.915 120.400 0.076 0.000 2.312 264 K HA 0.332 4.653 4.320 0.002 0.000 0.287 264 K C -0.624 176.014 176.600 0.064 0.000 1.062 264 K CA -0.443 55.884 56.287 0.066 0.000 0.934 264 K CB 1.236 33.766 32.500 0.050 0.000 1.027 264 K HN 0.141 nan 8.250 nan 0.000 0.478 265 V N 3.467 123.389 119.914 0.013 0.000 2.823 265 V HA 0.423 4.544 4.120 0.002 0.000 0.312 265 V C -1.056 174.948 176.094 -0.149 0.000 1.072 265 V CA -0.948 61.284 62.300 -0.113 0.000 0.937 265 V CB 2.454 34.173 31.823 -0.173 0.000 1.013 265 V HN 0.445 nan 8.190 nan 0.000 0.430 266 V N 6.255 126.029 119.914 -0.234 0.000 2.540 266 V HA 0.613 4.734 4.120 0.002 0.000 0.302 266 V C -1.107 174.805 176.094 -0.304 0.000 1.035 266 V CA -0.452 61.754 62.300 -0.157 0.000 0.873 266 V CB 1.692 33.489 31.823 -0.043 0.000 0.992 266 V HN 0.698 nan 8.190 nan 0.000 0.428 267 F N 7.353 127.311 119.950 0.014 0.000 2.391 267 F HA 0.605 5.133 4.527 0.002 0.000 0.359 267 F C 0.413 176.214 175.800 0.002 0.000 1.122 267 F CA -0.489 57.517 58.000 0.009 0.000 1.120 267 F CB 1.348 40.353 39.000 0.007 0.000 1.142 267 F HN 0.212 nan 8.300 nan 0.000 0.483 268 M N 5.598 125.275 119.600 0.128 0.000 2.472 268 M HA 0.310 4.791 4.480 0.002 0.000 0.331 268 M C -1.756 174.598 176.300 0.090 0.000 1.170 268 M CA -2.793 52.557 55.300 0.083 0.000 1.009 268 M CB 1.660 34.279 32.600 0.032 0.000 1.672 268 M HN 0.203 nan 8.290 nan 0.000 0.453 269 P HA 0.154 nan 4.420 nan 0.000 0.245 269 P C -1.730 175.603 177.300 0.055 0.000 1.206 269 P CA 0.355 63.487 63.100 0.054 0.000 0.781 269 P CB -0.667 31.058 31.700 0.041 0.000 0.994 270 P HA -0.010 nan 4.420 nan 0.000 0.228 270 P C 1.141 178.477 177.300 0.061 0.000 1.151 270 P CA 1.601 64.732 63.100 0.053 0.000 0.770 270 P CB -0.724 31.002 31.700 0.043 0.000 0.786 271 G N -0.218 108.629 108.800 0.079 0.000 2.179 271 G HA2 -0.221 3.740 3.960 0.002 0.000 0.257 271 G HA3 -0.221 3.740 3.960 0.002 0.000 0.257 271 G C 0.210 175.161 174.900 0.085 0.000 1.010 271 G CA 0.220 45.362 45.100 0.070 0.000 0.736 271 G HN 0.584 nan 8.290 nan 0.000 0.513 272 V N -1.533 118.456 119.914 0.126 0.000 2.546 272 V HA 0.802 4.923 4.120 0.002 0.000 0.284 272 V C 0.427 176.643 176.094 0.202 0.000 1.050 272 V CA -0.796 61.582 62.300 0.131 0.000 0.981 272 V CB 1.920 33.794 31.823 0.086 0.000 0.990 272 V HN 0.524 nan 8.190 nan 0.000 0.474 273 V N 5.617 125.613 119.914 0.138 0.000 2.483 273 V HA 0.931 5.052 4.120 0.002 0.000 0.295 273 V C 0.791 176.967 176.094 0.137 0.000 1.035 273 V CA 0.498 62.874 62.300 0.127 0.000 0.896 273 V CB 1.215 33.081 31.823 0.072 0.000 0.986 273 V HN 1.354 nan 8.190 nan 0.000 0.447 274 G N 2.692 111.588 108.800 0.160 0.000 2.690 274 G HA2 0.601 4.562 3.960 0.002 0.000 0.291 274 G HA3 0.601 4.562 3.960 0.002 0.000 0.291 274 G C -1.572 173.401 174.900 0.123 0.000 1.403 274 G CA -0.460 44.728 45.100 0.147 0.000 0.864 274 G HN 0.617 nan 8.290 nan 0.000 0.480 275 E N 0.425 120.686 120.200 0.101 0.000 2.175 275 E HA 0.434 4.785 4.350 0.002 0.000 0.278 275 E C -0.469 176.196 176.600 0.109 0.000 0.969 275 E CA -0.578 55.875 56.400 0.088 0.000 0.796 275 E CB 1.759 31.497 29.700 0.062 0.000 1.104 275 E HN 0.162 nan 8.360 nan 0.000 0.395 276 V N 6.593 126.577 119.914 0.116 0.000 2.421 276 V HA 0.043 4.165 4.120 0.002 0.000 0.271 276 V C 1.416 177.570 176.094 0.099 0.000 1.031 276 V CA 0.343 62.729 62.300 0.143 0.000 1.032 276 V CB 0.413 32.315 31.823 0.132 0.000 1.009 276 V HN 0.742 nan 8.190 nan 0.000 0.477 277 R N 2.861 123.419 120.500 0.097 0.000 2.140 277 R HA 0.130 4.472 4.340 0.002 0.000 0.213 277 R C 0.647 176.985 176.300 0.064 0.000 1.059 277 R CA 0.980 57.120 56.100 0.067 0.000 1.000 277 R CB 0.250 30.583 30.300 0.055 0.000 0.910 277 R HN 0.794 nan 8.270 nan 0.000 0.455 278 S N -0.490 115.260 115.700 0.084 0.000 2.636 278 S HA 0.564 5.036 4.470 0.002 0.000 0.268 278 S C -0.991 173.671 174.600 0.103 0.000 1.159 278 S CA -1.022 57.222 58.200 0.073 0.000 0.815 278 S CB 1.730 64.964 63.200 0.057 0.000 1.130 278 S HN 0.050 nan 8.310 nan 0.000 0.471 279 I N 0.622 121.235 120.570 0.073 0.000 2.649 279 I HA 0.480 4.651 4.170 0.002 0.000 0.289 279 I C -1.061 175.078 176.117 0.036 0.000 1.222 279 I CA -0.232 61.112 61.300 0.073 0.000 1.046 279 I CB 2.180 40.193 38.000 0.022 0.000 1.272 279 I HN 0.890 nan 8.210 nan 0.000 0.425 280 E N 7.466 127.688 120.200 0.037 0.000 2.222 280 E HA 0.697 5.048 4.350 0.002 0.000 0.267 280 E C -1.624 174.950 176.600 -0.044 0.000 0.884 280 E CA -0.848 55.555 56.400 0.004 0.000 0.764 280 E CB 2.503 32.216 29.700 0.021 0.000 1.169 280 E HN 0.627 nan 8.360 nan 0.000 0.413 281 M N 5.098 124.650 119.600 -0.080 0.000 2.165 281 M HA 0.284 4.766 4.480 0.002 0.000 0.283 281 M C -1.132 175.118 176.300 -0.084 0.000 0.978 281 M CA -0.207 55.009 55.300 -0.141 0.000 0.948 281 M CB 0.879 33.312 32.600 -0.277 0.000 1.599 281 M HN 0.878 nan 8.290 nan 0.000 0.450 282 H N 4.925 123.812 119.070 -0.304 0.000 2.770 282 H HA -0.227 4.330 4.556 0.002 0.000 0.309 282 H C -0.863 174.326 175.328 -0.230 0.000 1.206 282 H CA 1.153 56.987 56.048 -0.357 0.000 1.147 282 H CB -1.958 27.733 29.762 -0.118 0.000 1.422 282 H HN 1.006 nan 8.280 nan 0.000 0.420 283 Y N -3.491 116.871 120.300 0.103 0.000 4.916 283 Y HA -0.329 4.222 4.550 0.003 0.000 0.247 283 Y C 0.644 176.572 175.900 0.046 0.000 0.962 283 Y CA 1.113 59.248 58.100 0.059 0.000 1.933 283 Y CB -1.105 37.389 38.460 0.057 0.000 1.451 283 Y HN 0.439 nan 8.280 nan 0.000 0.539 284 Q N 1.916 121.787 119.800 0.119 0.000 2.274 284 Q HA 0.193 4.534 4.340 0.002 0.000 0.256 284 Q C 0.156 176.174 176.000 0.030 0.000 0.927 284 Q CA -0.405 55.438 55.803 0.067 0.000 0.939 284 Q CB 1.628 30.381 28.738 0.025 0.000 1.201 284 Q HN 0.486 nan 8.270 nan 0.000 0.426 285 Q N 3.710 123.530 119.800 0.034 0.000 2.289 285 Q HA 0.230 4.571 4.340 0.002 0.000 0.273 285 Q C -1.116 174.884 176.000 -0.000 0.000 1.029 285 Q CA 0.126 55.942 55.803 0.021 0.000 0.896 285 Q CB 0.422 29.176 28.738 0.026 0.000 1.182 285 Q HN 0.530 nan 8.270 nan 0.000 0.385 286 L N 3.092 124.308 121.223 -0.011 0.000 2.330 286 L HA 0.262 4.604 4.340 0.002 0.000 0.271 286 L C 0.874 177.733 176.870 -0.019 0.000 1.013 286 L CA -0.825 53.998 54.840 -0.028 0.000 0.816 286 L CB 1.683 43.709 42.059 -0.055 0.000 1.287 286 L HN 0.704 nan 8.230 nan 0.000 0.435 287 Q N 0.972 120.758 119.800 -0.023 0.000 2.376 287 Q HA 0.062 4.403 4.340 0.002 0.000 0.206 287 Q C -0.335 175.650 176.000 -0.025 0.000 0.921 287 Q CA 0.619 56.412 55.803 -0.017 0.000 0.911 287 Q CB 0.968 29.697 28.738 -0.014 0.000 1.032 287 Q HN 0.784 nan 8.270 nan 0.000 0.510 288 Q N -1.854 117.922 119.800 -0.040 0.000 2.472 288 Q HA 0.710 5.051 4.340 0.002 0.000 0.281 288 Q C -1.862 174.092 176.000 -0.076 0.000 0.997 288 Q CA -0.820 54.952 55.803 -0.053 0.000 0.828 288 Q CB 1.611 30.324 28.738 -0.042 0.000 1.443 288 Q HN -0.020 nan 8.270 nan 0.000 0.390 289 A N 1.717 124.478 122.820 -0.099 0.000 2.343 289 A HA 0.694 5.015 4.320 0.002 0.000 0.316 289 A C -1.114 176.401 177.584 -0.114 0.000 1.104 289 A CA -0.590 51.373 52.037 -0.124 0.000 0.768 289 A CB 1.471 20.373 19.000 -0.163 0.000 1.213 289 A HN 0.745 nan 8.150 nan 0.000 0.456 290 E N 2.007 122.147 120.200 -0.099 0.000 2.249 290 E HA 0.471 4.822 4.350 0.002 0.000 0.263 290 E C -2.672 173.886 176.600 -0.069 0.000 0.950 290 E CA -2.311 54.043 56.400 -0.076 0.000 0.827 290 E CB 1.074 30.740 29.700 -0.057 0.000 1.220 290 E HN 0.349 nan 8.360 nan 0.000 0.411 291 P HA -0.135 nan 4.420 nan 0.000 0.261 291 P C 0.549 177.839 177.300 -0.015 0.000 1.165 291 P CA 1.652 64.728 63.100 -0.039 0.000 0.759 291 P CB 0.229 31.910 31.700 -0.032 0.000 0.772 292 G N 2.247 111.050 108.800 0.006 0.000 2.254 292 G HA2 -0.179 3.782 3.960 0.002 0.000 0.225 292 G HA3 -0.179 3.782 3.960 0.002 0.000 0.225 292 G C -0.041 174.930 174.900 0.118 0.000 1.003 292 G CA -0.356 44.785 45.100 0.068 0.000 0.622 292 G HN 0.507 nan 8.290 nan 0.000 0.507 293 D N 1.187 121.576 120.400 -0.018 0.000 2.389 293 D HA 0.300 4.941 4.640 0.002 0.000 0.247 293 D C -0.124 176.109 176.300 -0.110 0.000 1.128 293 D CA 0.093 53.996 54.000 -0.161 0.000 0.884 293 D CB 0.697 41.383 40.800 -0.190 0.000 1.194 293 D HN 0.183 nan 8.370 nan 0.000 0.441 294 N N 2.859 121.464 118.700 -0.159 0.000 2.609 294 N HA 0.241 4.982 4.740 0.002 0.000 0.234 294 N C -0.685 174.760 175.510 -0.108 0.000 1.001 294 N CA -0.394 52.615 53.050 -0.069 0.000 0.926 294 N CB 0.249 38.756 38.487 0.034 0.000 1.130 294 N HN 0.408 nan 8.380 nan 0.000 0.510 295 I N -0.887 119.647 120.570 -0.061 0.000 2.693 295 I HA 0.767 4.938 4.170 0.002 0.000 0.303 295 I C 0.487 176.670 176.117 0.110 0.000 1.025 295 I CA -1.195 60.095 61.300 -0.016 0.000 1.086 295 I CB 2.085 40.063 38.000 -0.036 0.000 1.268 295 I HN 0.191 nan 8.210 nan 0.000 0.440 296 G N 3.905 112.767 108.800 0.104 0.000 2.371 296 G HA2 0.665 4.626 3.960 0.002 0.000 0.326 296 G HA3 0.665 4.626 3.960 0.002 0.000 0.326 296 G C -1.179 173.901 174.900 0.300 0.000 1.127 296 G CA -0.480 44.717 45.100 0.162 0.000 0.885 296 G HN 0.692 nan 8.290 nan 0.000 0.477 297 F N 0.902 120.867 119.950 0.024 0.000 2.671 297 F HA 0.729 5.257 4.527 0.002 0.000 0.332 297 F C 0.058 175.892 175.800 0.057 0.000 1.189 297 F CA -2.460 55.560 58.000 0.033 0.000 0.988 297 F CB 0.762 39.780 39.000 0.029 0.000 1.258 297 F HN 0.660 nan 8.300 nan 0.000 0.471 298 A N 3.098 125.969 122.820 0.086 0.000 2.522 298 A HA 0.552 4.873 4.320 0.002 0.000 0.256 298 A C -0.386 177.236 177.584 0.064 0.000 1.086 298 A CA -0.197 51.857 52.037 0.028 0.000 0.763 298 A CB -0.126 18.900 19.000 0.042 0.000 1.024 298 A HN 0.781 nan 8.150 nan 0.000 0.502 299 V N 4.431 124.355 119.914 0.017 0.000 2.448 299 V HA 0.443 4.565 4.120 0.002 0.000 0.295 299 V C 0.517 176.639 176.094 0.045 0.000 1.025 299 V CA -0.857 61.490 62.300 0.078 0.000 0.859 299 V CB 1.418 33.319 31.823 0.129 0.000 0.988 299 V HN 0.992 nan 8.190 nan 0.000 0.431 300 R N 3.054 123.590 120.500 0.060 0.000 2.357 300 R HA 0.520 4.861 4.340 0.002 0.000 0.296 300 R C 0.926 177.249 176.300 0.039 0.000 1.052 300 R CA 0.756 56.880 56.100 0.039 0.000 0.988 300 R CB 1.029 31.353 30.300 0.040 0.000 1.025 300 R HN 1.198 nan 8.270 nan 0.000 0.469 301 G N 2.015 110.828 108.800 0.021 0.000 2.147 301 G HA2 -0.224 3.737 3.960 0.002 0.000 0.244 301 G HA3 -0.224 3.737 3.960 0.002 0.000 0.244 301 G C -0.554 174.353 174.900 0.012 0.000 1.005 301 G CA 0.224 45.335 45.100 0.018 0.000 0.713 301 G HN 0.493 nan 8.290 nan 0.000 0.515 302 V N 0.306 120.216 119.914 -0.006 0.000 2.588 302 V HA 0.760 4.881 4.120 0.002 0.000 0.304 302 V C 0.463 176.512 176.094 -0.074 0.000 1.042 302 V CA -0.027 62.248 62.300 -0.042 0.000 0.877 302 V CB 1.812 33.598 31.823 -0.061 0.000 0.996 302 V HN 0.589 nan 8.190 nan 0.000 0.425 303 S N 3.197 118.849 115.700 -0.081 0.000 2.654 303 S HA 0.346 4.817 4.470 0.002 0.000 0.283 303 S C 1.125 175.654 174.600 -0.118 0.000 1.180 303 S CA -0.371 57.781 58.200 -0.081 0.000 1.021 303 S CB 1.418 64.583 63.200 -0.057 0.000 1.018 303 S HN 0.819 nan 8.310 nan 0.000 0.532 304 K N 1.337 121.674 120.400 -0.104 0.000 2.103 304 K HA -0.105 4.216 4.320 0.002 0.000 0.207 304 K C 1.847 178.370 176.600 -0.129 0.000 1.048 304 K CA 1.975 58.187 56.287 -0.126 0.000 0.930 304 K CB -0.470 31.974 32.500 -0.095 0.000 0.716 304 K HN 0.676 nan 8.250 nan 0.000 0.444 305 S N -0.183 115.458 115.700 -0.097 0.000 2.561 305 S HA -0.045 4.426 4.470 0.002 0.000 0.225 305 S C 1.073 175.619 174.600 -0.090 0.000 0.977 305 S CA 0.670 58.820 58.200 -0.085 0.000 0.926 305 S CB 0.055 63.219 63.200 -0.059 0.000 0.769 305 S HN 0.276 nan 8.310 nan 0.000 0.533 306 D N 1.758 122.091 120.400 -0.112 0.000 2.194 306 D HA 0.190 4.831 4.640 0.002 0.000 0.204 306 D C 1.075 177.291 176.300 -0.141 0.000 0.964 306 D CA 0.857 54.791 54.000 -0.109 0.000 0.846 306 D CB 0.162 40.896 40.800 -0.111 0.000 0.962 306 D HN 0.677 nan 8.370 nan 0.000 0.490 307 I N -2.344 118.099 120.570 -0.210 0.000 3.042 307 I HA 0.547 4.718 4.170 0.002 0.000 0.310 307 I C -0.885 175.118 176.117 -0.191 0.000 1.117 307 I CA -0.933 60.220 61.300 -0.244 0.000 1.003 307 I CB 2.970 40.652 38.000 -0.529 0.000 1.228 307 I HN -0.303 nan 8.210 nan 0.000 0.443 308 K N 2.254 122.572 120.400 -0.137 0.000 2.617 308 K HA 0.358 4.679 4.320 0.002 0.000 0.293 308 K C -1.298 175.272 176.600 -0.050 0.000 1.034 308 K CA -0.954 55.269 56.287 -0.106 0.000 0.884 308 K CB 1.545 33.997 32.500 -0.081 0.000 1.541 308 K HN 0.870 nan 8.250 nan 0.000 0.409 309 R N 0.002 120.480 120.500 -0.037 0.000 2.500 309 R HA 0.017 4.358 4.340 0.002 0.000 0.281 309 R C 0.789 177.118 176.300 0.048 0.000 0.953 309 R CA 2.564 58.673 56.100 0.015 0.000 1.108 309 R CB -0.676 29.636 30.300 0.019 0.000 0.901 309 R HN 0.985 nan 8.270 nan 0.000 0.410 310 G N 2.809 111.672 108.800 0.106 0.000 2.217 310 G HA2 -0.236 3.725 3.960 0.002 0.000 0.246 310 G HA3 -0.236 3.725 3.960 0.002 0.000 0.246 310 G C -0.185 174.825 174.900 0.183 0.000 0.990 310 G CA 0.221 45.418 45.100 0.162 0.000 0.627 310 G HN 0.697 nan 8.290 nan 0.000 0.522 311 D N 0.008 120.480 120.400 0.121 0.000 2.361 311 D HA 0.486 5.128 4.640 0.002 0.000 0.239 311 D C 0.475 176.860 176.300 0.143 0.000 1.200 311 D CA 0.475 54.556 54.000 0.136 0.000 0.915 311 D CB 1.615 42.497 40.800 0.137 0.000 1.170 311 D HN 0.319 nan 8.370 nan 0.000 0.444 312 V N 0.445 120.429 119.914 0.116 0.000 2.686 312 V HA 0.569 4.690 4.120 0.002 0.000 0.306 312 V C -0.057 176.030 176.094 -0.013 0.000 1.065 312 V CA -1.037 61.272 62.300 0.015 0.000 0.894 312 V CB 1.689 33.423 31.823 -0.148 0.000 1.004 312 V HN 0.671 nan 8.190 nan 0.000 0.424 313 A N 2.997 125.759 122.820 -0.097 0.000 2.310 313 A HA 0.977 5.298 4.320 0.002 0.000 0.299 313 A C 0.403 177.781 177.584 -0.344 0.000 1.147 313 A CA 0.336 52.117 52.037 -0.428 0.000 0.818 313 A CB 1.160 19.830 19.000 -0.549 0.000 1.096 313 A HN 1.400 nan 8.150 nan 0.000 0.495 314 G N 0.141 108.714 108.800 -0.379 0.000 2.663 314 G HA2 0.538 4.499 3.960 0.002 0.000 0.299 314 G HA3 0.538 4.499 3.960 0.002 0.000 0.299 314 G C -1.305 173.388 174.900 -0.345 0.000 1.372 314 G CA -0.718 44.178 45.100 -0.340 0.000 0.781 314 G HN 0.734 nan 8.290 nan 0.000 0.491 315 H N 1.135 120.132 119.070 -0.122 0.000 2.610 315 H HA 0.204 4.762 4.556 0.002 0.000 0.336 315 H C 1.274 176.558 175.328 -0.072 0.000 1.087 315 H CA -0.568 55.423 56.048 -0.094 0.000 1.405 315 H CB 1.924 31.641 29.762 -0.076 0.000 1.460 315 H HN 0.136 nan 8.280 nan 0.000 0.538 316 L N 1.706 122.973 121.223 0.072 0.000 2.151 316 L HA -0.258 4.083 4.340 0.002 0.000 0.215 316 L C 1.946 178.834 176.870 0.031 0.000 1.084 316 L CA 1.804 56.664 54.840 0.033 0.000 0.764 316 L CB -0.629 41.448 42.059 0.029 0.000 0.891 316 L HN 0.683 nan 8.230 nan 0.000 0.435 317 D N 0.028 120.454 120.400 0.044 0.000 2.117 317 D HA -0.153 4.488 4.640 0.002 0.000 0.198 317 D C 0.751 177.062 176.300 0.019 0.000 0.982 317 D CA 1.311 55.321 54.000 0.017 0.000 0.828 317 D CB 0.310 41.102 40.800 -0.013 0.000 0.967 317 D HN 0.002 nan 8.370 nan 0.000 0.464 318 K N 0.643 121.066 120.400 0.037 0.000 3.029 318 K HA 0.332 4.653 4.320 0.002 0.000 0.169 318 K C -2.626 173.976 176.600 0.005 0.000 1.090 318 K CA -1.675 54.624 56.287 0.019 0.000 0.883 318 K CB 1.438 33.951 32.500 0.021 0.000 1.080 318 K HN 0.168 nan 8.250 nan 0.000 0.613 319 P HA 0.165 nan 4.420 nan 0.000 0.270 319 P C -2.494 174.788 177.300 -0.031 0.000 1.223 319 P CA -1.129 61.955 63.100 -0.026 0.000 0.785 319 P CB -0.117 31.575 31.700 -0.013 0.000 0.923 320 P HA 0.032 nan 4.420 nan 0.000 0.268 320 P C -0.182 177.106 177.300 -0.020 0.000 1.205 320 P CA 0.158 63.229 63.100 -0.048 0.000 0.771 320 P CB 0.044 31.702 31.700 -0.070 0.000 0.858 321 T N 1.484 116.032 114.554 -0.010 0.000 2.771 321 T HA 0.291 4.642 4.350 0.002 0.000 0.291 321 T C -0.231 174.476 174.700 0.012 0.000 0.954 321 T CA -0.569 61.535 62.100 0.006 0.000 1.045 321 T CB -0.040 68.837 68.868 0.014 0.000 0.917 321 T HN 0.013 nan 8.240 nan 0.000 0.484 322 V N 4.774 124.701 119.914 0.021 0.000 2.432 322 V HA 0.550 4.671 4.120 0.002 0.000 0.271 322 V C 0.893 177.012 176.094 0.042 0.000 1.046 322 V CA -0.734 61.583 62.300 0.029 0.000 0.945 322 V CB 0.393 32.235 31.823 0.032 0.000 0.992 322 V HN 1.150 nan 8.190 nan 0.000 0.471 323 A N 3.729 126.579 122.820 0.049 0.000 2.310 323 A HA 0.336 4.658 4.320 0.002 0.000 0.300 323 A C 1.153 178.809 177.584 0.121 0.000 1.269 323 A CA -0.305 51.792 52.037 0.099 0.000 0.909 323 A CB 0.172 19.248 19.000 0.126 0.000 1.144 323 A HN 0.988 nan 8.150 nan 0.000 0.540 324 E N 2.325 122.586 120.200 0.102 0.000 2.106 324 E HA -0.092 4.259 4.350 0.002 0.000 0.192 324 E C 0.219 176.885 176.600 0.110 0.000 0.984 324 E CA 1.221 57.674 56.400 0.088 0.000 0.806 324 E CB 0.162 29.900 29.700 0.062 0.000 0.750 324 E HN 0.830 nan 8.360 nan 0.000 0.458 325 E N -1.393 118.891 120.200 0.140 0.000 2.433 325 E HA 0.416 4.767 4.350 0.002 0.000 0.278 325 E C -1.495 175.263 176.600 0.263 0.000 0.976 325 E CA -0.773 55.710 56.400 0.139 0.000 0.793 325 E CB 1.993 31.729 29.700 0.059 0.000 1.311 325 E HN 0.144 nan 8.360 nan 0.000 0.460 326 F N -0.947 119.062 119.950 0.100 0.000 2.635 326 F HA 0.465 4.994 4.527 0.002 0.000 0.314 326 F C -0.947 174.957 175.800 0.172 0.000 1.119 326 F CA -0.929 57.139 58.000 0.113 0.000 1.000 326 F CB 1.161 40.210 39.000 0.082 0.000 1.278 326 F HN 0.311 nan 8.300 nan 0.000 0.446 327 E N 2.619 122.965 120.200 0.243 0.000 2.313 327 E HA 0.746 5.097 4.350 0.002 0.000 0.272 327 E C -1.125 175.688 176.600 0.355 0.000 1.038 327 E CA -0.710 55.797 56.400 0.180 0.000 0.863 327 E CB 1.480 31.260 29.700 0.135 0.000 1.060 327 E HN 1.039 nan 8.360 nan 0.000 0.402 328 A N 3.571 126.589 122.820 0.330 0.000 2.572 328 A HA 0.511 4.832 4.320 0.002 0.000 0.295 328 A C -1.199 176.551 177.584 0.275 0.000 1.072 328 A CA -0.848 51.452 52.037 0.438 0.000 0.691 328 A CB 1.396 20.896 19.000 0.832 0.000 1.291 328 A HN 0.732 nan 8.150 nan 0.000 0.404 329 R N 1.562 122.178 120.500 0.193 0.000 2.265 329 R HA 0.723 5.065 4.340 0.002 0.000 0.319 329 R C -0.534 175.819 176.300 0.088 0.000 1.006 329 R CA -0.246 55.920 56.100 0.110 0.000 0.880 329 R CB 0.432 30.763 30.300 0.052 0.000 1.077 329 R HN 0.924 nan 8.270 nan 0.000 0.454 330 I N 0.341 120.982 120.570 0.119 0.000 3.002 330 I HA 0.675 4.846 4.170 0.002 0.000 0.310 330 I C -1.595 174.616 176.117 0.157 0.000 1.087 330 I CA -1.320 60.053 61.300 0.122 0.000 1.017 330 I CB 2.191 40.329 38.000 0.230 0.000 1.226 330 I HN 0.673 nan 8.210 nan 0.000 0.443 331 F N 4.089 124.038 119.950 -0.003 0.000 2.536 331 F HA 0.616 5.144 4.527 0.002 0.000 0.322 331 F C -1.051 174.775 175.800 0.044 0.000 1.144 331 F CA -0.756 57.246 58.000 0.003 0.000 0.924 331 F CB 1.744 40.730 39.000 -0.024 0.000 1.181 331 F HN 0.274 nan 8.300 nan 0.000 0.438 332 V N 8.123 127.657 119.914 -0.635 0.000 2.405 332 V HA 0.059 4.180 4.120 0.002 0.000 0.264 332 V C 1.233 176.997 176.094 -0.550 0.000 1.048 332 V CA -0.177 61.877 62.300 -0.410 0.000 0.966 332 V CB 0.445 32.088 31.823 -0.301 0.000 1.015 332 V HN 0.780 nan 8.190 nan 0.000 0.477 333 I N 3.201 123.716 120.570 -0.091 0.000 2.400 333 I HA 0.086 4.257 4.170 0.002 0.000 0.248 333 I C 0.490 176.743 176.117 0.225 0.000 1.109 333 I CA 1.232 62.611 61.300 0.132 0.000 1.425 333 I CB 0.013 38.179 38.000 0.276 0.000 1.094 333 I HN 0.773 nan 8.210 nan 0.000 0.425 334 W N 1.104 122.427 121.300 0.040 0.000 3.439 334 W HA 0.463 5.124 4.660 0.002 0.000 0.323 334 W C -1.089 175.502 176.519 0.120 0.000 1.174 334 W CA -0.435 56.947 57.345 0.061 0.000 1.224 334 W CB 0.828 30.324 29.460 0.061 0.000 1.348 334 W HN -0.052 nan 8.180 nan 0.000 0.498 335 H N 6.007 124.477 119.070 -1.000 0.000 3.123 335 H HA 0.214 4.771 4.556 0.002 0.000 0.346 335 H C -2.095 172.554 175.328 -1.131 0.000 1.138 335 H CA -1.131 54.256 56.048 -1.102 0.000 1.273 335 H CB 2.716 32.181 29.762 -0.495 0.000 1.926 335 H HN 0.261 nan 8.280 nan 0.000 0.524 336 P HA -0.094 nan 4.420 nan 0.000 0.216 336 P C 0.761 177.854 177.300 -0.346 0.000 1.153 336 P CA 1.595 64.266 63.100 -0.715 0.000 0.844 336 P CB 0.607 31.984 31.700 -0.538 0.000 0.787 337 S N -1.593 113.990 115.700 -0.194 0.000 3.657 337 S HA 0.692 5.163 4.470 0.002 0.000 0.183 337 S C 0.077 174.690 174.600 0.022 0.000 0.995 337 S CA 0.011 58.175 58.200 -0.059 0.000 1.333 337 S CB -0.078 63.077 63.200 -0.076 0.000 1.197 337 S HN 0.110 nan 8.310 nan 0.000 0.856 338 A N 0.325 123.113 122.820 -0.054 0.000 2.414 338 A HA 0.789 5.110 4.320 0.002 0.000 0.306 338 A C -0.933 176.414 177.584 -0.396 0.000 1.054 338 A CA -0.818 51.108 52.037 -0.185 0.000 0.724 338 A CB 0.753 19.574 19.000 -0.299 0.000 1.267 338 A HN 0.626 nan 8.150 nan 0.000 0.418 339 I N 1.660 121.934 120.570 -0.493 0.000 2.353 339 I HA 0.455 4.626 4.170 0.002 0.000 0.293 339 I C 0.132 176.110 176.117 -0.232 0.000 0.992 339 I CA 0.086 61.004 61.300 -0.636 0.000 1.268 339 I CB 1.815 39.399 38.000 -0.693 0.000 1.387 339 I HN 0.603 nan 8.210 nan 0.000 0.478 340 T N 4.400 118.860 114.554 -0.156 0.000 2.903 340 T HA 0.285 4.636 4.350 0.002 0.000 0.299 340 T C -0.375 174.326 174.700 0.002 0.000 1.093 340 T CA -0.469 61.611 62.100 -0.033 0.000 1.002 340 T CB 2.256 71.115 68.868 -0.015 0.000 1.127 340 T HN 0.162 nan 8.240 nan 0.000 0.488 341 V N 2.535 122.440 119.914 -0.015 0.000 2.625 341 V HA 0.281 4.402 4.120 0.002 0.000 0.305 341 V C 1.627 177.730 176.094 0.016 0.000 1.055 341 V CA 2.157 64.444 62.300 -0.021 0.000 1.209 341 V CB 0.098 31.902 31.823 -0.031 0.000 0.877 341 V HN 1.318 nan 8.190 nan 0.000 0.489 342 G N 3.910 112.725 108.800 0.024 0.000 2.238 342 G HA2 -0.274 3.687 3.960 0.002 0.000 0.217 342 G HA3 -0.274 3.687 3.960 0.002 0.000 0.217 342 G C 0.051 175.016 174.900 0.109 0.000 0.996 342 G CA 0.050 45.179 45.100 0.047 0.000 0.632 342 G HN 0.871 nan 8.290 nan 0.000 0.503 343 Y N 2.815 123.107 120.300 -0.014 0.000 2.721 343 Y HA 0.427 4.978 4.550 0.002 0.000 0.329 343 Y C 0.386 176.322 175.900 0.060 0.000 1.211 343 Y CA 1.326 59.439 58.100 0.022 0.000 1.512 343 Y CB 0.692 39.150 38.460 -0.003 0.000 1.249 343 Y HN 0.049 nan 8.280 nan 0.000 0.549 344 T N 9.073 123.437 114.554 -0.316 0.000 3.410 344 T HA 0.245 4.596 4.350 0.002 0.000 0.328 344 T C -2.572 171.933 174.700 -0.325 0.000 1.567 344 T CA -1.037 60.932 62.100 -0.217 0.000 1.626 344 T CB 0.397 69.220 68.868 -0.076 0.000 0.939 344 T HN 0.449 nan 8.240 nan 0.000 0.656 345 P HA 0.350 nan 4.420 nan 0.000 0.277 345 P C 0.008 177.252 177.300 -0.093 0.000 1.271 345 P CA -0.530 62.416 63.100 -0.257 0.000 0.795 345 P CB 0.815 32.426 31.700 -0.149 0.000 1.101 346 V N 0.232 120.132 119.914 -0.024 0.000 2.509 346 V HA 0.327 4.448 4.120 0.002 0.000 0.284 346 V C -0.226 175.828 176.094 -0.066 0.000 1.047 346 V CA -0.627 61.631 62.300 -0.070 0.000 0.952 346 V CB 0.172 31.948 31.823 -0.078 0.000 0.988 346 V HN 0.185 nan 8.190 nan 0.000 0.469 347 I N 6.528 126.973 120.570 -0.208 0.000 2.304 347 I HA 0.399 4.570 4.170 0.002 0.000 0.291 347 I C 0.301 176.256 176.117 -0.270 0.000 1.018 347 I CA -0.001 61.154 61.300 -0.242 0.000 1.260 347 I CB 0.352 38.077 38.000 -0.459 0.000 1.390 347 I HN 0.690 nan 8.210 nan 0.000 0.475 348 H N 5.706 124.753 119.070 -0.038 0.000 2.741 348 H HA 0.413 4.970 4.556 0.002 0.000 0.282 348 H C -0.440 174.872 175.328 -0.028 0.000 1.122 348 H CA -0.265 55.763 56.048 -0.034 0.000 1.293 348 H CB 2.384 32.161 29.762 0.026 0.000 1.415 348 H HN 0.334 nan 8.280 nan 0.000 0.472 349 V N 4.538 124.378 119.914 -0.124 0.000 2.735 349 V HA 0.166 4.287 4.120 0.002 0.000 0.310 349 V C 0.303 176.123 176.094 -0.456 0.000 1.061 349 V CA -0.315 61.879 62.300 -0.176 0.000 0.913 349 V CB 1.338 33.005 31.823 -0.261 0.000 1.005 349 V HN 1.195 nan 8.190 nan 0.000 0.428 350 H N 2.905 122.022 119.070 0.078 0.000 1.452 350 H HA -0.318 4.239 4.556 0.002 0.000 0.090 350 H C 1.213 176.589 175.328 0.081 0.000 1.042 350 H CA 2.319 58.411 56.048 0.073 0.000 1.901 350 H CB -1.631 28.161 29.762 0.051 0.000 2.257 350 H HN 0.598 nan 8.280 nan 0.000 0.961 351 T N 0.436 115.182 114.554 0.320 0.000 3.054 351 T HA 0.628 4.979 4.350 0.002 0.000 0.255 351 T C 0.393 175.155 174.700 0.103 0.000 1.035 351 T CA 0.250 62.494 62.100 0.240 0.000 0.941 351 T CB -0.530 68.512 68.868 0.291 0.000 1.026 351 T HN 0.815 nan 8.240 nan 0.000 0.533 352 A N 1.059 123.800 122.820 -0.132 0.000 2.281 352 A HA 0.760 5.081 4.320 0.002 0.000 0.329 352 A C -0.039 177.415 177.584 -0.215 0.000 1.122 352 A CA -0.629 51.316 52.037 -0.154 0.000 0.850 352 A CB 0.923 19.807 19.000 -0.193 0.000 1.207 352 A HN 0.442 nan 8.150 nan 0.000 0.495 353 S N 0.067 115.638 115.700 -0.215 0.000 2.620 353 S HA 0.572 5.043 4.470 0.002 0.000 0.244 353 S C -1.078 173.362 174.600 -0.265 0.000 1.192 353 S CA -0.505 57.469 58.200 -0.377 0.000 1.148 353 S CB 0.496 63.437 63.200 -0.433 0.000 1.106 353 S HN 0.785 nan 8.310 nan 0.000 0.474 354 V N 2.357 122.118 119.914 -0.257 0.000 2.588 354 V HA 0.550 4.672 4.120 0.002 0.000 0.304 354 V C 0.223 176.222 176.094 -0.159 0.000 1.042 354 V CA -0.678 61.522 62.300 -0.165 0.000 0.877 354 V CB 2.101 33.849 31.823 -0.125 0.000 0.996 354 V HN 0.895 nan 8.190 nan 0.000 0.425 355 S N 2.740 118.376 115.700 -0.107 0.000 2.548 355 S HA 0.541 5.013 4.470 0.002 0.000 0.277 355 S C 0.039 174.607 174.600 -0.053 0.000 1.315 355 S CA -0.322 57.827 58.200 -0.085 0.000 1.050 355 S CB 0.865 64.029 63.200 -0.060 0.000 0.918 355 S HN 0.782 nan 8.310 nan 0.000 0.497 356 S N 1.688 117.366 115.700 -0.036 0.000 2.547 356 S HA 0.429 4.900 4.470 0.002 0.000 0.281 356 S C -0.532 174.166 174.600 0.163 0.000 1.118 356 S CA -0.824 57.409 58.200 0.054 0.000 0.947 356 S CB 1.625 64.829 63.200 0.007 0.000 1.053 356 S HN 0.658 nan 8.310 nan 0.000 0.482 357 R N 2.736 123.310 120.500 0.123 0.000 2.229 357 R HA 0.439 4.780 4.340 0.002 0.000 0.328 357 R C -0.432 175.872 176.300 0.008 0.000 1.009 357 R CA -0.489 55.648 56.100 0.062 0.000 0.864 357 R CB 0.268 30.578 30.300 0.018 0.000 1.085 357 R HN 0.636 nan 8.270 nan 0.000 0.453 358 I N 6.845 127.356 120.570 -0.098 0.000 2.752 358 I HA -0.104 4.067 4.170 0.002 0.000 0.289 358 I C 1.484 177.496 176.117 -0.176 0.000 1.197 358 I CA 0.649 61.754 61.300 -0.326 0.000 1.432 358 I CB 0.637 38.465 38.000 -0.287 0.000 1.359 358 I HN 0.747 nan 8.210 nan 0.000 0.571 359 I N 1.978 122.430 120.570 -0.198 0.000 4.403 359 I HA 0.436 4.607 4.170 0.002 0.000 0.331 359 I C 0.246 176.299 176.117 -0.106 0.000 1.327 359 I CA -0.028 61.205 61.300 -0.113 0.000 1.175 359 I CB 0.675 38.622 38.000 -0.088 0.000 1.165 359 I HN 0.653 nan 8.210 nan 0.000 0.413 360 E N 2.023 122.135 120.200 -0.147 0.000 2.478 360 E HA 0.381 4.733 4.350 0.002 0.000 0.293 360 E C -1.821 174.689 176.600 -0.151 0.000 1.011 360 E CA -0.741 55.588 56.400 -0.117 0.000 0.834 360 E CB 2.730 32.377 29.700 -0.088 0.000 1.226 360 E HN 0.368 nan 8.360 nan 0.000 0.419 361 I N 5.245 125.741 120.570 -0.123 0.000 2.354 361 I HA 0.389 4.560 4.170 0.002 0.000 0.286 361 I C 0.264 176.327 176.117 -0.090 0.000 1.007 361 I CA -0.494 60.732 61.300 -0.124 0.000 1.167 361 I CB 0.762 38.685 38.000 -0.128 0.000 1.320 361 I HN 0.691 nan 8.210 nan 0.000 0.458 362 K N 6.003 126.358 120.400 -0.075 0.000 2.367 362 K HA 0.601 4.922 4.320 0.002 0.000 0.194 362 K C 0.066 176.638 176.600 -0.047 0.000 1.027 362 K CA 0.004 56.258 56.287 -0.053 0.000 1.075 362 K CB 0.615 33.092 32.500 -0.040 0.000 0.845 362 K HN 0.561 nan 8.250 nan 0.000 0.529 363 A N 1.298 124.087 122.820 -0.052 0.000 2.594 363 A HA 0.378 4.699 4.320 0.002 0.000 0.296 363 A C -1.843 175.707 177.584 -0.057 0.000 1.056 363 A CA -0.923 51.085 52.037 -0.048 0.000 0.693 363 A CB 1.407 20.390 19.000 -0.028 0.000 1.278 363 A HN 0.089 nan 8.150 nan 0.000 0.408 364 K N 1.977 122.337 120.400 -0.067 0.000 2.138 364 K HA 0.757 5.079 4.320 0.002 0.000 0.263 364 K C -1.137 175.439 176.600 -0.040 0.000 0.965 364 K CA -0.475 55.770 56.287 -0.070 0.000 0.868 364 K CB 0.754 33.188 32.500 -0.110 0.000 1.083 364 K HN 0.680 nan 8.250 nan 0.000 0.443 365 L N 1.705 122.917 121.223 -0.019 0.000 2.322 365 L HA 0.297 4.638 4.340 0.002 0.000 0.269 365 L C 0.046 176.921 176.870 0.008 0.000 1.012 365 L CA -1.024 53.816 54.840 -0.000 0.000 0.815 365 L CB 1.541 43.609 42.059 0.016 0.000 1.295 365 L HN 0.688 nan 8.230 nan 0.000 0.438 366 D N 1.982 122.387 120.400 0.008 0.000 2.352 366 D HA 0.129 4.770 4.640 0.002 0.000 0.245 366 D C -1.849 174.465 176.300 0.024 0.000 1.224 366 D CA -1.587 52.421 54.000 0.013 0.000 0.879 366 D CB 1.834 42.637 40.800 0.004 0.000 1.057 366 D HN 0.178 nan 8.370 nan 0.000 0.491 367 P HA -0.269 nan 4.420 nan 0.000 0.218 367 P C 1.482 178.777 177.300 -0.009 0.000 1.165 367 P CA 2.066 65.197 63.100 0.051 0.000 0.922 367 P CB 0.045 31.804 31.700 0.098 0.000 0.794 368 K N -1.291 119.103 120.400 -0.009 0.000 2.025 368 K HA -0.077 4.244 4.320 0.002 0.000 0.207 368 K C 1.635 178.224 176.600 -0.018 0.000 1.049 368 K CA 2.051 58.324 56.287 -0.023 0.000 0.933 368 K CB -1.584 30.907 32.500 -0.015 0.000 0.714 368 K HN 0.121 nan 8.250 nan 0.000 0.438 369 T N -0.218 114.332 114.554 -0.007 0.000 2.673 369 T HA 0.132 4.483 4.350 0.002 0.000 0.248 369 T C 1.463 176.161 174.700 -0.004 0.000 1.080 369 T CA 1.563 63.660 62.100 -0.005 0.000 1.203 369 T CB -0.561 68.306 68.868 -0.001 0.000 0.893 369 T HN 0.605 nan 8.240 nan 0.000 0.404 370 G N 1.386 110.186 108.800 0.001 0.000 2.173 370 G HA2 -0.111 3.851 3.960 0.002 0.000 0.142 370 G HA3 -0.111 3.851 3.960 0.002 0.000 0.142 370 G C -0.130 174.774 174.900 0.006 0.000 1.019 370 G CA -0.099 45.004 45.100 0.005 0.000 0.699 370 G HN 0.763 nan 8.290 nan 0.000 0.495 371 Q N 0.656 120.458 119.800 0.003 0.000 2.241 371 Q HA 0.729 5.070 4.340 0.002 0.000 0.254 371 Q C 0.130 176.128 176.000 -0.003 0.000 0.917 371 Q CA -0.980 54.824 55.803 0.001 0.000 0.919 371 Q CB 2.656 31.394 28.738 -0.000 0.000 1.237 371 Q HN 0.138 nan 8.270 nan 0.000 0.434 372 V N 3.633 123.544 119.914 -0.004 0.000 2.625 372 V HA -0.122 3.999 4.120 0.002 0.000 0.305 372 V C 0.793 176.877 176.094 -0.016 0.000 1.055 372 V CA 0.632 62.925 62.300 -0.011 0.000 1.209 372 V CB 0.720 32.536 31.823 -0.012 0.000 0.877 372 V HN 0.838 nan 8.190 nan 0.000 0.489 373 V N 3.875 123.774 119.914 -0.025 0.000 3.635 373 V HA 0.274 4.396 4.120 0.002 0.000 0.266 373 V C 0.536 176.605 176.094 -0.041 0.000 1.316 373 V CA 0.576 62.858 62.300 -0.030 0.000 1.060 373 V CB 0.300 32.104 31.823 -0.032 0.000 0.820 373 V HN 0.957 nan 8.190 nan 0.000 0.447 374 E N 0.296 120.467 120.200 -0.049 0.000 2.388 374 E HA 0.236 4.587 4.350 0.002 0.000 0.289 374 E C -1.233 175.334 176.600 -0.055 0.000 0.944 374 E CA -0.561 55.805 56.400 -0.057 0.000 0.792 374 E CB 1.423 31.075 29.700 -0.081 0.000 1.239 374 E HN 0.058 nan 8.360 nan 0.000 0.412 375 Q N 1.973 121.746 119.800 -0.045 0.000 2.392 375 Q HA 0.126 4.467 4.340 0.002 0.000 0.262 375 Q C -0.294 175.674 176.000 -0.053 0.000 1.003 375 Q CA 0.427 56.205 55.803 -0.042 0.000 0.888 375 Q CB 0.245 28.964 28.738 -0.031 0.000 1.260 375 Q HN 0.634 nan 8.270 nan 0.000 0.435 376 N N 1.868 120.536 118.700 -0.053 0.000 2.759 376 N HA -0.185 4.556 4.740 0.002 0.000 0.277 376 N C -2.258 173.208 175.510 -0.073 0.000 0.982 376 N CA -0.397 52.618 53.050 -0.059 0.000 0.833 376 N CB -0.726 37.735 38.487 -0.044 0.000 0.927 376 N HN 0.323 nan 8.380 nan 0.000 0.573 377 P HA -0.097 nan 4.420 nan 0.000 0.267 377 P C 0.572 177.800 177.300 -0.121 0.000 1.200 377 P CA 0.199 63.206 63.100 -0.155 0.000 0.772 377 P CB 0.822 32.378 31.700 -0.241 0.000 0.855 378 Q N 2.012 121.763 119.800 -0.082 0.000 2.167 378 Q HA -0.026 4.315 4.340 0.002 0.000 0.202 378 Q C 0.273 176.356 176.000 0.139 0.000 0.970 378 Q CA 1.542 57.383 55.803 0.063 0.000 0.855 378 Q CB -0.328 28.524 28.738 0.191 0.000 0.911 378 Q HN 0.602 nan 8.270 nan 0.000 0.438 379 F N -3.616 116.277 119.950 -0.094 0.000 2.817 379 F HA 0.615 5.143 4.527 0.002 0.000 0.317 379 F C -1.840 173.876 175.800 -0.139 0.000 1.168 379 F CA -1.569 56.355 58.000 -0.128 0.000 0.911 379 F CB 0.777 39.699 39.000 -0.131 0.000 1.337 379 F HN -0.252 nan 8.300 nan 0.000 0.464 380 L N 1.515 122.686 121.223 -0.088 0.000 2.350 380 L HA 0.673 5.014 4.340 0.002 0.000 0.260 380 L C -1.064 175.779 176.870 -0.045 0.000 1.015 380 L CA -0.896 53.828 54.840 -0.192 0.000 0.821 380 L CB 2.666 44.606 42.059 -0.198 0.000 1.370 380 L HN 0.892 nan 8.230 nan 0.000 0.416 381 K N 0.831 121.175 120.400 -0.094 0.000 2.466 381 K HA 0.841 5.162 4.320 0.002 0.000 0.260 381 K C -0.829 175.678 176.600 -0.156 0.000 1.011 381 K CA -0.949 55.287 56.287 -0.086 0.000 0.871 381 K CB 1.754 34.270 32.500 0.026 0.000 1.404 381 K HN 0.499 nan 8.250 nan 0.000 0.450 382 A N 0.115 122.845 122.820 -0.150 0.000 2.598 382 A HA 0.326 4.647 4.320 0.002 0.000 0.239 382 A C 1.271 178.747 177.584 -0.179 0.000 1.032 382 A CA 1.418 53.353 52.037 -0.171 0.000 0.760 382 A CB -1.416 17.515 19.000 -0.114 0.000 0.946 382 A HN 1.451 nan 8.150 nan 0.000 0.512 383 G N 2.050 110.652 108.800 -0.331 0.000 2.232 383 G HA2 -0.178 3.783 3.960 0.002 0.000 0.226 383 G HA3 -0.178 3.783 3.960 0.002 0.000 0.226 383 G C -0.062 174.713 174.900 -0.209 0.000 0.996 383 G CA 0.331 45.306 45.100 -0.207 0.000 0.626 383 G HN 0.849 nan 8.290 nan 0.000 0.509 384 D N 1.204 121.430 120.400 -0.290 0.000 2.313 384 D HA 0.682 5.323 4.640 0.002 0.000 0.247 384 D C 0.614 176.841 176.300 -0.122 0.000 1.094 384 D CA 0.887 54.792 54.000 -0.158 0.000 0.925 384 D CB 1.487 42.187 40.800 -0.167 0.000 1.188 384 D HN 0.740 nan 8.370 nan 0.000 0.430 385 A N 0.341 123.189 122.820 0.046 0.000 2.330 385 A HA 0.894 5.215 4.320 0.002 0.000 0.329 385 A C -0.838 176.762 177.584 0.026 0.000 1.135 385 A CA -0.349 51.757 52.037 0.115 0.000 0.817 385 A CB 1.440 20.545 19.000 0.176 0.000 1.269 385 A HN 0.623 nan 8.150 nan 0.000 0.469 386 A N 0.560 123.401 122.820 0.034 0.000 2.586 386 A HA 0.610 4.931 4.320 0.002 0.000 0.291 386 A C -1.572 176.026 177.584 0.025 0.000 1.062 386 A CA -0.479 51.559 52.037 0.002 0.000 0.666 386 A CB 0.680 19.657 19.000 -0.039 0.000 1.281 386 A HN 0.683 nan 8.150 nan 0.000 0.421 387 I N 1.362 121.936 120.570 0.006 0.000 2.336 387 I HA 0.593 4.764 4.170 0.002 0.000 0.292 387 I C -0.362 175.744 176.117 -0.019 0.000 0.991 387 I CA -0.625 60.687 61.300 0.020 0.000 1.227 387 I CB 0.705 38.715 38.000 0.017 0.000 1.366 387 I HN 0.331 nan 8.210 nan 0.000 0.466 388 V N 7.256 127.160 119.914 -0.017 0.000 2.789 388 V HA 0.502 4.624 4.120 0.002 0.000 0.311 388 V C -0.044 175.930 176.094 -0.199 0.000 1.073 388 V CA -0.882 61.327 62.300 -0.151 0.000 0.921 388 V CB 3.168 34.852 31.823 -0.233 0.000 1.009 388 V HN 0.608 nan 8.190 nan 0.000 0.426 389 R N 2.792 123.110 120.500 -0.303 0.000 2.343 389 R HA 0.590 4.932 4.340 0.002 0.000 0.320 389 R C -1.481 174.537 176.300 -0.471 0.000 0.956 389 R CA -0.278 55.653 56.100 -0.282 0.000 0.836 389 R CB 1.667 31.874 30.300 -0.154 0.000 1.151 389 R HN 0.517 nan 8.270 nan 0.000 0.450 390 F N 1.480 121.116 119.950 -0.523 0.000 2.483 390 F HA 0.405 4.934 4.527 0.002 0.000 0.329 390 F C 0.692 176.252 175.800 -0.401 0.000 1.064 390 F CA -0.516 57.143 58.000 -0.568 0.000 0.986 390 F CB 1.449 39.795 39.000 -1.090 0.000 1.218 390 F HN 0.028 nan 8.300 nan 0.000 0.484 391 K N 3.488 123.897 120.400 0.015 0.000 2.656 391 K HA 0.373 4.694 4.320 0.002 0.000 0.241 391 K C -3.111 173.535 176.600 0.077 0.000 0.967 391 K CA -1.981 54.328 56.287 0.036 0.000 0.946 391 K CB 1.669 34.175 32.500 0.010 0.000 1.164 391 K HN 0.150 nan 8.250 nan 0.000 0.459 392 P HA -0.045 nan 4.420 nan 0.000 0.262 392 P C 1.027 178.353 177.300 0.044 0.000 1.182 392 P CA -0.211 62.941 63.100 0.086 0.000 0.761 392 P CB 0.889 32.651 31.700 0.103 0.000 0.795 393 V N 3.347 123.273 119.914 0.021 0.000 2.295 393 V HA -0.202 3.920 4.120 0.002 0.000 0.246 393 V C 1.185 177.283 176.094 0.006 0.000 1.049 393 V CA 1.957 64.262 62.300 0.009 0.000 1.024 393 V CB -0.548 31.273 31.823 -0.004 0.000 0.648 393 V HN 0.568 nan 8.190 nan 0.000 0.447 394 K N -0.740 119.660 120.400 -0.001 0.000 2.258 394 K HA 0.420 4.741 4.320 0.002 0.000 0.236 394 K C -2.653 173.952 176.600 0.008 0.000 1.008 394 K CA -2.070 54.217 56.287 0.000 0.000 0.869 394 K CB 1.213 33.707 32.500 -0.010 0.000 1.171 394 K HN 0.009 nan 8.250 nan 0.000 0.447 395 P HA 0.053 nan 4.420 nan 0.000 0.267 395 P C -1.412 175.896 177.300 0.013 0.000 1.205 395 P CA -0.212 62.900 63.100 0.020 0.000 0.765 395 P CB 0.464 32.177 31.700 0.022 0.000 0.828 396 L N 4.508 125.740 121.223 0.014 0.000 2.436 396 L HA 0.414 4.755 4.340 0.002 0.000 0.268 396 L C -1.186 175.687 176.870 0.005 0.000 0.974 396 L CA -0.769 54.067 54.840 -0.007 0.000 0.826 396 L CB 2.267 44.293 42.059 -0.056 0.000 1.291 396 L HN 0.023 nan 8.230 nan 0.000 0.406 397 V N 5.735 125.681 119.914 0.054 0.000 2.408 397 V HA 0.576 4.697 4.120 0.002 0.000 0.267 397 V C 0.055 176.201 176.094 0.087 0.000 1.047 397 V CA 0.071 62.413 62.300 0.069 0.000 0.937 397 V CB 0.988 32.852 31.823 0.068 0.000 0.999 397 V HN 0.679 nan 8.190 nan 0.000 0.472 398 V N 2.471 122.362 119.914 -0.037 0.000 3.130 398 V HA 0.960 5.081 4.120 0.002 0.000 0.310 398 V C -1.041 175.027 176.094 -0.043 0.000 1.158 398 V CA -0.817 61.426 62.300 -0.094 0.000 1.029 398 V CB 2.502 34.065 31.823 -0.434 0.000 1.057 398 V HN 0.684 nan 8.190 nan 0.000 0.436 399 E N 0.558 120.756 120.200 -0.003 0.000 2.340 399 E HA 0.483 4.834 4.350 0.002 0.000 0.273 399 E C -1.029 175.617 176.600 0.077 0.000 0.891 399 E CA -0.732 55.687 56.400 0.031 0.000 0.757 399 E CB 2.196 31.913 29.700 0.028 0.000 1.231 399 E HN 0.787 nan 8.360 nan 0.000 0.439 400 K N 2.468 122.922 120.400 0.089 0.000 2.524 400 K HA -0.010 4.311 4.320 0.002 0.000 0.279 400 K C 0.620 177.316 176.600 0.161 0.000 0.993 400 K CA 0.123 56.492 56.287 0.137 0.000 1.030 400 K CB 0.268 32.833 32.500 0.107 0.000 0.891 400 K HN 0.488 nan 8.250 nan 0.000 0.488 401 F N 2.819 122.809 119.950 0.067 0.000 2.186 401 F HA -0.208 4.320 4.527 0.002 0.000 0.299 401 F C 2.200 178.023 175.800 0.038 0.000 1.090 401 F CA 1.919 59.952 58.000 0.055 0.000 1.307 401 F CB -0.205 38.832 39.000 0.061 0.000 1.019 401 F HN 0.612 nan 8.300 nan 0.000 0.489 402 S N -0.743 114.952 115.700 -0.007 0.000 2.500 402 S HA -0.125 4.346 4.470 0.002 0.000 0.239 402 S C 1.460 175.985 174.600 -0.125 0.000 0.989 402 S CA 1.178 59.314 58.200 -0.107 0.000 0.951 402 S CB -0.513 62.702 63.200 0.025 0.000 0.759 402 S HN 0.668 nan 8.310 nan 0.000 0.523 403 E N 0.935 121.083 120.200 -0.088 0.000 2.176 403 E HA 0.316 4.667 4.350 0.002 0.000 0.194 403 E C 0.205 176.749 176.600 -0.092 0.000 0.947 403 E CA 0.175 56.535 56.400 -0.067 0.000 0.960 403 E CB 0.163 29.852 29.700 -0.020 0.000 1.002 403 E HN 0.441 nan 8.360 nan 0.000 0.479 404 I N 3.103 123.633 120.570 -0.068 0.000 2.479 404 I HA 0.160 4.332 4.170 0.002 0.000 0.279 404 I C -2.164 173.917 176.117 -0.059 0.000 1.102 404 I CA -1.791 59.470 61.300 -0.064 0.000 1.196 404 I CB 1.024 39.006 38.000 -0.030 0.000 1.427 404 I HN -0.114 nan 8.210 nan 0.000 0.503 405 P HA -0.261 nan 4.420 nan 0.000 0.218 405 P C 1.439 178.819 177.300 0.133 0.000 1.152 405 P CA 1.513 64.487 63.100 -0.210 0.000 0.857 405 P CB 0.064 31.561 31.700 -0.339 0.000 0.787 406 Q N -1.227 118.621 119.800 0.079 0.000 2.472 406 Q HA 0.004 4.345 4.340 0.002 0.000 0.208 406 Q C 1.346 177.444 176.000 0.163 0.000 0.958 406 Q CA 0.902 56.780 55.803 0.125 0.000 0.932 406 Q CB -0.445 28.340 28.738 0.078 0.000 1.007 406 Q HN 0.354 nan 8.270 nan 0.000 0.508 407 L N 0.042 121.355 121.223 0.149 0.000 2.910 407 L HA 0.390 4.731 4.340 0.002 0.000 0.252 407 L C 0.928 177.912 176.870 0.190 0.000 1.195 407 L CA 0.400 55.357 54.840 0.195 0.000 1.003 407 L CB 0.633 42.742 42.059 0.082 0.000 1.328 407 L HN 0.255 nan 8.230 nan 0.000 0.540 408 G N 0.623 109.569 108.800 0.242 0.000 3.443 408 G HA2 0.136 4.097 3.960 0.002 0.000 0.252 408 G HA3 0.136 4.097 3.960 0.002 0.000 0.252 408 G C 0.376 175.475 174.900 0.333 0.000 1.015 408 G CA -0.314 44.962 45.100 0.294 0.000 0.891 408 G HN 0.288 nan 8.290 nan 0.000 0.510 409 R N -0.117 120.549 120.500 0.277 0.000 2.562 409 R HA 0.797 5.138 4.340 0.002 0.000 0.298 409 R C -0.904 175.492 176.300 0.160 0.000 0.961 409 R CA -0.819 55.333 56.100 0.086 0.000 0.881 409 R CB 1.401 31.729 30.300 0.048 0.000 1.159 409 R HN 0.137 nan 8.270 nan 0.000 0.450 410 F N -0.505 119.444 119.950 -0.002 0.000 2.715 410 F HA 0.900 5.428 4.527 0.002 0.000 0.318 410 F C -1.619 174.207 175.800 0.043 0.000 1.141 410 F CA -1.567 56.439 58.000 0.009 0.000 0.950 410 F CB 1.333 40.312 39.000 -0.035 0.000 1.374 410 F HN 0.712 nan 8.300 nan 0.000 0.477 411 A N 2.526 125.576 122.820 0.384 0.000 2.355 411 A HA 0.773 5.094 4.320 0.002 0.000 0.317 411 A C -0.735 177.108 177.584 0.432 0.000 1.094 411 A CA -0.922 51.287 52.037 0.286 0.000 0.764 411 A CB 1.067 20.159 19.000 0.153 0.000 1.230 411 A HN 0.893 nan 8.150 nan 0.000 0.448 412 M N 2.012 121.848 119.600 0.394 0.000 2.238 412 M HA 0.733 5.214 4.480 0.002 0.000 0.350 412 M C -0.595 175.887 176.300 0.303 0.000 1.138 412 M CA -0.189 55.324 55.300 0.355 0.000 1.040 412 M CB 1.098 33.942 32.600 0.408 0.000 1.639 412 M HN 0.631 nan 8.290 nan 0.000 0.451 413 R N 1.411 122.078 120.500 0.278 0.000 2.771 413 R HA 0.729 5.070 4.340 0.002 0.000 0.274 413 R C -1.753 174.674 176.300 0.211 0.000 0.987 413 R CA -0.840 55.406 56.100 0.243 0.000 0.908 413 R CB 2.181 32.595 30.300 0.191 0.000 1.213 413 R HN 0.756 nan 8.270 nan 0.000 0.468 414 D N 1.122 121.657 120.400 0.225 0.000 2.655 414 D HA 0.255 4.896 4.640 0.002 0.000 0.229 414 D C -0.489 175.919 176.300 0.181 0.000 1.229 414 D CA -0.605 53.508 54.000 0.189 0.000 0.807 414 D CB 1.301 42.249 40.800 0.247 0.000 1.514 414 D HN 0.380 nan 8.370 nan 0.000 0.444 415 M N 2.547 122.223 119.600 0.125 0.000 2.393 415 M HA -0.248 4.233 4.480 0.002 0.000 0.201 415 M C 0.229 176.562 176.300 0.055 0.000 0.403 415 M CA 0.804 56.163 55.300 0.098 0.000 0.471 415 M CB -2.113 30.576 32.600 0.149 0.000 1.669 415 M HN 0.749 nan 8.290 nan 0.000 0.864 416 N N -0.057 118.668 118.700 0.042 0.000 2.721 416 N HA -0.227 4.514 4.740 0.002 0.000 0.249 416 N C -0.920 174.563 175.510 -0.044 0.000 1.072 416 N CA 0.742 53.790 53.050 -0.003 0.000 0.710 416 N CB -0.078 38.386 38.487 -0.038 0.000 0.993 416 N HN 0.465 nan 8.380 nan 0.000 0.547 417 R N 0.084 120.579 120.500 -0.008 0.000 2.673 417 R HA 0.297 4.638 4.340 0.002 0.000 0.281 417 R C -0.733 175.598 176.300 0.051 0.000 0.991 417 R CA -0.433 55.613 56.100 -0.090 0.000 0.896 417 R CB 1.565 31.695 30.300 -0.284 0.000 1.201 417 R HN 0.015 nan 8.270 nan 0.000 0.457 418 T N 1.785 116.353 114.554 0.023 0.000 2.727 418 T HA 0.121 4.472 4.350 0.002 0.000 0.295 418 T C 1.461 176.319 174.700 0.263 0.000 0.915 418 T CA -0.175 61.999 62.100 0.125 0.000 1.066 418 T CB 0.870 69.789 68.868 0.085 0.000 0.891 418 T HN 0.199 nan 8.240 nan 0.000 0.516 419 V N 2.663 122.786 119.914 0.350 0.000 2.575 419 V HA 0.364 4.485 4.120 0.002 0.000 0.242 419 V C 1.366 177.654 176.094 0.322 0.000 1.045 419 V CA 1.179 63.751 62.300 0.454 0.000 1.065 419 V CB -0.118 32.019 31.823 0.524 0.000 0.717 419 V HN 0.996 nan 8.190 nan 0.000 0.467 420 G N -0.349 108.618 108.800 0.279 0.000 2.660 420 G HA2 0.641 4.602 3.960 0.002 0.000 0.290 420 G HA3 0.641 4.602 3.960 0.002 0.000 0.290 420 G C -1.514 173.501 174.900 0.191 0.000 1.432 420 G CA -0.499 44.733 45.100 0.220 0.000 0.807 420 G HN 0.234 nan 8.290 nan 0.000 0.485 421 I N -1.685 118.967 120.570 0.137 0.000 2.740 421 I HA 0.996 5.167 4.170 0.002 0.000 0.303 421 I C 0.146 176.132 176.117 -0.219 0.000 1.044 421 I CA -1.152 60.133 61.300 -0.025 0.000 1.064 421 I CB 2.285 40.277 38.000 -0.014 0.000 1.249 421 I HN 0.924 nan 8.210 nan 0.000 0.433 422 G N 4.211 112.572 108.800 -0.732 0.000 2.682 422 G HA2 0.721 4.682 3.960 0.002 0.000 0.290 422 G HA3 0.721 4.682 3.960 0.002 0.000 0.290 422 G C -1.456 172.793 174.900 -1.084 0.000 1.425 422 G CA -0.889 43.584 45.100 -1.044 0.000 0.807 422 G HN 1.037 nan 8.290 nan 0.000 0.482 423 I N -1.642 118.592 120.570 -0.559 0.000 2.607 423 I HA 0.714 4.885 4.170 0.002 0.000 0.290 423 I C -0.416 175.798 176.117 0.161 0.000 1.129 423 I CA -1.331 59.801 61.300 -0.281 0.000 1.042 423 I CB 2.029 39.657 38.000 -0.621 0.000 1.242 423 I HN 0.571 nan 8.210 nan 0.000 0.421 424 V N 4.503 124.632 119.914 0.358 0.000 2.555 424 V HA 0.405 4.526 4.120 0.002 0.000 0.286 424 V C 0.950 177.231 176.094 0.313 0.000 1.044 424 V CA 1.170 63.724 62.300 0.423 0.000 1.026 424 V CB 1.237 33.235 31.823 0.292 0.000 0.981 424 V HN 1.047 nan 8.190 nan 0.000 0.480 425 T N 0.823 115.553 114.554 0.294 0.000 3.040 425 T HA 0.359 4.710 4.350 0.002 0.000 0.266 425 T C 0.080 174.892 174.700 0.186 0.000 1.005 425 T CA 0.254 62.485 62.100 0.218 0.000 0.906 425 T CB -0.157 68.816 68.868 0.175 0.000 1.082 425 T HN 0.815 nan 8.240 nan 0.000 0.531 426 D N -0.322 120.206 120.400 0.213 0.000 2.720 426 D HA 0.479 5.120 4.640 0.002 0.000 0.239 426 D C -1.802 174.623 176.300 0.208 0.000 1.218 426 D CA -0.311 53.792 54.000 0.172 0.000 0.748 426 D CB 2.045 42.928 40.800 0.139 0.000 1.387 426 D HN 0.037 nan 8.370 nan 0.000 0.438 427 V N 1.783 121.793 119.914 0.160 0.000 2.971 427 V HA 0.541 4.662 4.120 0.002 0.000 0.309 427 V C -0.559 175.609 176.094 0.124 0.000 1.130 427 V CA -0.926 61.476 62.300 0.170 0.000 0.964 427 V CB 2.313 34.211 31.823 0.126 0.000 1.029 427 V HN 0.563 nan 8.190 nan 0.000 0.427 428 K N 4.653 125.128 120.400 0.125 0.000 2.540 428 K HA 0.438 4.759 4.320 0.002 0.000 0.218 428 K C -2.719 173.928 176.600 0.079 0.000 1.017 428 K CA -1.686 54.653 56.287 0.087 0.000 1.029 428 K CB 1.739 34.285 32.500 0.076 0.000 1.348 428 K HN 0.418 nan 8.250 nan 0.000 0.508 429 P HA -0.009 nan 4.420 nan 0.000 0.265 429 P C -0.552 176.775 177.300 0.045 0.000 1.193 429 P CA -0.019 63.112 63.100 0.053 0.000 0.765 429 P CB 1.143 32.867 31.700 0.041 0.000 0.823 430 A N 2.680 125.526 122.820 0.043 0.000 2.304 430 A HA 0.546 4.867 4.320 0.002 0.000 0.271 430 A C 0.609 178.211 177.584 0.030 0.000 1.091 430 A CA -0.526 51.533 52.037 0.036 0.000 0.812 430 A CB -0.138 18.884 19.000 0.037 0.000 1.056 430 A HN 0.591 nan 8.150 nan 0.000 0.489 431 K N 1.144 121.559 120.400 0.026 0.000 2.383 431 K HA 0.492 4.813 4.320 0.002 0.000 0.286 431 K C 0.203 176.816 176.600 0.022 0.000 1.051 431 K CA 0.128 56.428 56.287 0.022 0.000 0.974 431 K CB -0.791 31.720 32.500 0.019 0.000 0.968 431 K HN 1.935 nan 8.250 nan 0.000 0.475 432 V N -0.701 119.226 119.914 0.021 0.000 2.509 432 V HA 0.439 4.561 4.120 0.002 0.000 0.297 432 V C 0.220 176.327 176.094 0.021 0.000 1.014 432 V CA 0.037 62.350 62.300 0.021 0.000 1.127 432 V CB -0.364 31.470 31.823 0.018 0.000 0.925 432 V HN 0.845 nan 8.190 nan 0.000 0.480 433 D N 5.975 126.389 120.400 0.023 0.000 2.472 433 D HA 0.712 5.353 4.640 0.002 0.000 0.234 433 D C -0.240 176.076 176.300 0.025 0.000 1.088 433 D CA -0.558 53.456 54.000 0.022 0.000 0.882 433 D CB 0.846 41.658 40.800 0.021 0.000 1.037 433 D HN 0.742 nan 8.370 nan 0.000 0.520 434 I N 0.000 120.584 120.570 0.024 0.000 2.984 434 I HA 0.000 4.171 4.170 0.002 0.000 0.288 434 I CA 0.000 61.317 61.300 0.028 0.000 1.566 434 I CB 0.000 38.016 38.000 0.026 0.000 1.214 434 I HN 0.000 nan 8.210 nan 0.000 0.494