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 3mee_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK XXSTKWRKLV DFRELNKRTQ DFWEVQLGIP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLT XXXXXXXXXX XXXXXXYELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RXXXXXTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.651 176.600 0.086 0.000 1.382 6 E CA 0.000 56.444 56.400 0.073 0.000 0.976 6 E CB 0.000 29.740 29.700 0.066 0.000 0.812 7 T N 0.254 114.857 114.554 0.081 0.000 2.902 7 T HA 0.730 5.080 4.350 -0.001 0.000 0.283 7 T C -0.178 174.575 174.700 0.089 0.000 1.009 7 T CA -0.759 61.395 62.100 0.091 0.000 1.051 7 T CB 1.324 70.244 68.868 0.086 0.000 0.999 7 T HN 0.221 nan 8.240 nan 0.000 0.474 8 V N 4.938 124.912 119.914 0.100 0.000 2.432 8 V HA 0.371 4.491 4.120 -0.001 0.000 0.275 8 V C -1.872 174.288 176.094 0.111 0.000 1.043 8 V CA -1.918 60.448 62.300 0.111 0.000 0.925 8 V CB 0.821 32.727 31.823 0.138 0.000 0.985 8 V HN 0.850 nan 8.190 nan 0.000 0.466 9 P HA 0.149 nan 4.420 nan 0.000 0.267 9 P C -0.824 176.555 177.300 0.131 0.000 1.209 9 P CA 0.209 63.379 63.100 0.115 0.000 0.763 9 P CB 0.874 32.643 31.700 0.116 0.000 0.816 10 V N 4.513 124.437 119.914 0.016 0.000 2.604 10 V HA 0.556 4.675 4.120 -0.001 0.000 0.305 10 V C 0.331 176.451 176.094 0.044 0.000 1.043 10 V CA -0.618 61.536 62.300 -0.243 0.000 0.888 10 V CB 2.114 33.409 31.823 -0.881 0.000 0.995 10 V HN 0.621 nan 8.190 nan 0.000 0.429 11 K N 4.314 124.772 120.400 0.097 0.000 2.482 11 K HA 0.651 4.971 4.320 -0.001 0.000 0.257 11 K C -0.964 175.791 176.600 0.259 0.000 0.969 11 K CA -0.745 55.708 56.287 0.277 0.000 0.842 11 K CB 2.335 34.961 32.500 0.210 0.000 1.359 11 K HN 0.494 nan 8.250 nan 0.000 0.441 12 L N 1.113 122.461 121.223 0.208 0.000 2.444 12 L HA 0.158 4.498 4.340 -0.001 0.000 0.251 12 L C 0.794 177.715 176.870 0.085 0.000 1.247 12 L CA -0.305 54.583 54.840 0.081 0.000 0.825 12 L CB -0.019 41.951 42.059 -0.150 0.000 1.129 12 L HN 0.570 nan 8.230 nan 0.000 0.527 13 K N 1.061 121.493 120.400 0.053 0.000 2.319 13 K HA 0.153 4.472 4.320 -0.001 0.000 0.265 13 K C -2.201 174.415 176.600 0.027 0.000 1.000 13 K CA -1.278 55.033 56.287 0.041 0.000 0.943 13 K CB -0.013 32.500 32.500 0.022 0.000 0.950 13 K HN 0.324 nan 8.250 nan 0.000 0.485 14 P HA -0.080 nan 4.420 nan 0.000 0.265 14 P C 0.661 177.974 177.300 0.021 0.000 1.193 14 P CA 0.638 63.755 63.100 0.028 0.000 0.765 14 P CB 0.912 32.628 31.700 0.025 0.000 0.823 15 G N 2.675 111.490 108.800 0.024 0.000 3.329 15 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.220 15 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.220 15 G C 0.364 175.275 174.900 0.019 0.000 1.358 15 G CA 0.494 45.608 45.100 0.023 0.000 0.856 15 G HN 0.783 nan 8.290 nan 0.000 0.551 16 M N 0.901 120.504 119.600 0.006 0.000 2.228 16 M HA 0.704 5.184 4.480 -0.001 0.000 0.326 16 M C -0.379 175.898 176.300 -0.038 0.000 1.122 16 M CA -0.030 55.267 55.300 -0.003 0.000 1.161 16 M CB 0.991 33.588 32.600 -0.005 0.000 1.437 16 M HN 0.163 nan 8.290 nan 0.000 0.465 17 D N 0.738 121.124 120.400 -0.023 0.000 2.384 17 D HA 0.583 5.222 4.640 -0.001 0.000 0.250 17 D C 0.034 176.237 176.300 -0.161 0.000 1.029 17 D CA -0.007 53.978 54.000 -0.024 0.000 0.990 17 D CB 1.827 42.708 40.800 0.134 0.000 1.175 17 D HN 0.849 nan 8.370 nan 0.000 0.532 18 G N 0.573 109.147 108.800 -0.377 0.000 2.794 18 G HA2 0.192 4.152 3.960 -0.001 0.000 0.249 18 G HA3 0.192 4.152 3.960 -0.001 0.000 0.249 18 G C -2.201 172.642 174.900 -0.096 0.000 1.236 18 G CA -0.642 44.048 45.100 -0.682 0.000 0.880 18 G HN 0.412 nan 8.290 nan 0.000 0.586 19 P HA 0.272 nan 4.420 nan 0.000 0.280 19 P C -0.937 176.517 177.300 0.256 0.000 1.244 19 P CA -0.162 63.013 63.100 0.124 0.000 0.784 19 P CB 1.131 32.902 31.700 0.118 0.000 0.913 20 K N 1.964 122.484 120.400 0.201 0.000 2.954 20 K HA 0.348 4.668 4.320 -0.001 0.000 0.171 20 K C -0.825 175.852 176.600 0.129 0.000 1.079 20 K CA -0.491 55.898 56.287 0.170 0.000 0.908 20 K CB 1.028 33.607 32.500 0.132 0.000 1.142 20 K HN 0.204 nan 8.250 nan 0.000 0.613 21 V N 2.633 122.626 119.914 0.133 0.000 2.427 21 V HA 0.233 4.352 4.120 -0.001 0.000 0.286 21 V C 0.194 176.348 176.094 0.100 0.000 1.034 21 V CA -0.894 61.485 62.300 0.131 0.000 0.893 21 V CB 1.264 33.178 31.823 0.152 0.000 0.982 21 V HN 0.493 nan 8.190 nan 0.000 0.452 22 K N 3.141 123.607 120.400 0.111 0.000 2.144 22 K HA 0.518 4.837 4.320 -0.001 0.000 0.270 22 K C -0.292 176.332 176.600 0.041 0.000 1.005 22 K CA -0.710 55.623 56.287 0.078 0.000 0.932 22 K CB 1.292 33.848 32.500 0.093 0.000 1.021 22 K HN 0.492 nan 8.250 nan 0.000 0.462 23 Q N 2.815 122.596 119.800 -0.032 0.000 2.332 23 Q HA 0.075 4.415 4.340 -0.001 0.000 0.263 23 Q C -1.051 174.934 176.000 -0.025 0.000 0.979 23 Q CA -0.110 55.594 55.803 -0.165 0.000 0.885 23 Q CB 0.498 29.168 28.738 -0.113 0.000 1.218 23 Q HN 0.563 nan 8.270 nan 0.000 0.405 24 W N 4.212 125.514 121.300 0.003 0.000 2.161 24 W HA 0.344 5.003 4.660 -0.001 0.000 0.344 24 W C -2.070 174.412 176.519 -0.062 0.000 1.262 24 W CA -2.609 54.713 57.345 -0.037 0.000 1.270 24 W CB -1.061 28.349 29.460 -0.083 0.000 1.126 24 W HN 0.551 nan 8.180 nan 0.000 0.598 25 P HA 0.158 nan 4.420 nan 0.000 0.268 25 P C -0.311 177.000 177.300 0.018 0.000 1.204 25 P CA 0.305 63.431 63.100 0.043 0.000 0.768 25 P CB 0.527 32.225 31.700 -0.002 0.000 0.842 26 L N 1.623 122.835 121.223 -0.019 0.000 2.319 26 L HA 0.541 4.880 4.340 -0.001 0.000 0.267 26 L C 0.978 177.799 176.870 -0.081 0.000 1.011 26 L CA -0.899 53.911 54.840 -0.051 0.000 0.818 26 L CB 1.977 44.008 42.059 -0.048 0.000 1.316 26 L HN 0.324 nan 8.230 nan 0.000 0.432 27 T N -3.458 111.033 114.554 -0.104 0.000 2.828 27 T HA 0.083 4.433 4.350 -0.001 0.000 0.290 27 T C 0.891 175.535 174.700 -0.095 0.000 1.019 27 T CA -0.439 61.605 62.100 -0.095 0.000 1.031 27 T CB 1.363 70.179 68.868 -0.088 0.000 1.001 27 T HN 0.774 nan 8.240 nan 0.000 0.531 28 E N 0.636 120.793 120.200 -0.071 0.000 2.114 28 E HA -0.272 4.078 4.350 -0.001 0.000 0.199 28 E C 1.795 178.334 176.600 -0.101 0.000 1.008 28 E CA 2.020 58.378 56.400 -0.069 0.000 0.810 28 E CB -0.118 29.558 29.700 -0.041 0.000 0.739 28 E HN 0.869 nan 8.360 nan 0.000 0.456 29 E N 0.341 120.480 120.200 -0.101 0.000 2.106 29 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 29 E C 2.038 178.398 176.600 -0.400 0.000 0.984 29 E CA 1.038 57.351 56.400 -0.144 0.000 0.806 29 E CB 0.007 29.709 29.700 0.002 0.000 0.750 29 E HN 0.125 nan 8.360 nan 0.000 0.458 30 K N 0.728 120.877 120.400 -0.418 0.000 2.103 30 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 30 K C 2.244 178.605 176.600 -0.398 0.000 1.052 30 K CA 0.841 56.778 56.287 -0.583 0.000 0.945 30 K CB -0.218 32.079 32.500 -0.338 0.000 0.722 30 K HN 0.224 nan 8.250 nan 0.000 0.443 31 I N 1.322 121.747 120.570 -0.242 0.000 2.142 31 I HA -0.297 3.872 4.170 -0.001 0.000 0.240 31 I C 2.466 178.486 176.117 -0.160 0.000 1.078 31 I CA 1.319 62.525 61.300 -0.158 0.000 1.343 31 I CB -0.254 37.684 38.000 -0.103 0.000 1.046 31 I HN 0.129 nan 8.210 nan 0.000 0.405 32 K N 0.869 121.167 120.400 -0.171 0.000 2.034 32 K HA -0.241 4.078 4.320 -0.001 0.000 0.214 32 K C 2.167 178.654 176.600 -0.188 0.000 1.051 32 K CA 2.082 58.282 56.287 -0.145 0.000 0.931 32 K CB -0.356 32.071 32.500 -0.122 0.000 0.715 32 K HN 0.357 nan 8.250 nan 0.000 0.446 33 A N 0.536 123.141 122.820 -0.358 0.000 1.972 33 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 33 A C 2.060 179.501 177.584 -0.239 0.000 1.169 33 A CA 1.247 53.046 52.037 -0.397 0.000 0.635 33 A CB -0.528 17.847 19.000 -1.041 0.000 0.810 33 A HN 0.239 nan 8.150 nan 0.000 0.446 34 L N -0.732 120.350 121.223 -0.234 0.000 2.156 34 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 34 L C 2.457 179.291 176.870 -0.061 0.000 1.095 34 L CA 0.699 55.460 54.840 -0.133 0.000 0.770 34 L CB -0.392 41.600 42.059 -0.112 0.000 0.914 34 L HN 0.252 nan 8.230 nan 0.000 0.439 35 V N -0.186 119.696 119.914 -0.053 0.000 2.270 35 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 35 V C 2.339 178.422 176.094 -0.017 0.000 1.043 35 V CA 1.638 63.934 62.300 -0.008 0.000 1.014 35 V CB -0.426 31.390 31.823 -0.011 0.000 0.645 35 V HN 0.435 nan 8.190 nan 0.000 0.447 36 E N 0.162 120.343 120.200 -0.032 0.000 2.048 36 E HA -0.268 4.081 4.350 -0.001 0.000 0.202 36 E C 2.182 178.769 176.600 -0.021 0.000 1.021 36 E CA 2.023 58.412 56.400 -0.018 0.000 0.825 36 E CB -0.349 29.346 29.700 -0.008 0.000 0.756 36 E HN 0.532 nan 8.360 nan 0.000 0.454 37 I N 0.778 121.330 120.570 -0.029 0.000 2.194 37 I HA -0.344 3.825 4.170 -0.001 0.000 0.246 37 I C 2.567 178.640 176.117 -0.075 0.000 1.093 37 I CA 0.908 62.190 61.300 -0.030 0.000 1.355 37 I CB -0.311 37.672 38.000 -0.029 0.000 1.046 37 I HN 0.264 nan 8.210 nan 0.000 0.413 38 C N 0.173 119.410 119.300 -0.106 0.000 2.467 38 C HA -0.094 4.365 4.460 -0.001 0.000 0.279 38 C C 3.159 178.017 174.990 -0.220 0.000 1.347 38 C CA 1.429 60.302 59.018 -0.242 0.000 1.748 38 C CB -1.082 26.482 27.740 -0.295 0.000 1.977 38 C HN 0.630 nan 8.230 nan 0.000 0.501 39 T N -0.191 114.320 114.554 -0.071 0.000 2.867 39 T HA -0.200 4.150 4.350 -0.001 0.000 0.268 39 T C 1.714 176.387 174.700 -0.044 0.000 1.057 39 T CA 1.858 63.946 62.100 -0.020 0.000 1.136 39 T CB -0.457 68.419 68.868 0.013 0.000 0.874 39 T HN 0.744 nan 8.240 nan 0.000 0.466 40 E N 0.965 121.136 120.200 -0.049 0.000 2.072 40 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 40 E C 2.269 178.831 176.600 -0.063 0.000 0.985 40 E CA 1.097 57.474 56.400 -0.038 0.000 0.801 40 E CB -0.355 29.336 29.700 -0.016 0.000 0.750 40 E HN 0.603 nan 8.360 nan 0.000 0.452 41 M N 0.649 120.181 119.600 -0.113 0.000 2.296 41 M HA -0.104 4.375 4.480 -0.001 0.000 0.265 41 M C 2.366 178.558 176.300 -0.180 0.000 1.064 41 M CA 1.369 56.570 55.300 -0.166 0.000 1.109 41 M CB -0.189 32.259 32.600 -0.253 0.000 1.396 41 M HN 0.186 nan 8.290 nan 0.000 0.430 42 E N 1.720 121.820 120.200 -0.167 0.000 2.072 42 E HA -0.202 4.148 4.350 -0.001 0.000 0.190 42 E C 1.691 178.258 176.600 -0.054 0.000 0.982 42 E CA 1.172 57.508 56.400 -0.107 0.000 0.803 42 E CB 0.103 29.788 29.700 -0.026 0.000 0.755 42 E HN 0.578 nan 8.360 nan 0.000 0.453 43 K N -0.126 120.250 120.400 -0.041 0.000 2.459 43 K HA -0.002 4.318 4.320 -0.001 0.000 0.193 43 K C 1.064 177.649 176.600 -0.024 0.000 1.030 43 K CA 0.744 57.017 56.287 -0.023 0.000 1.026 43 K CB 0.218 32.711 32.500 -0.013 0.000 0.809 43 K HN 0.068 nan 8.250 nan 0.000 0.504 44 E N 0.634 120.812 120.200 -0.038 0.000 2.474 44 E HA 0.081 4.430 4.350 -0.001 0.000 0.195 44 E C 0.490 177.067 176.600 -0.039 0.000 1.039 44 E CA 0.186 56.570 56.400 -0.028 0.000 0.881 44 E CB 0.520 30.206 29.700 -0.022 0.000 0.970 44 E HN 0.569 nan 8.360 nan 0.000 0.486 45 G N 1.942 110.710 108.800 -0.053 0.000 2.148 45 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.254 45 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.254 45 G C 0.874 175.725 174.900 -0.082 0.000 0.981 45 G CA 0.835 45.905 45.100 -0.050 0.000 0.670 45 G HN 0.264 nan 8.290 nan 0.000 0.528 46 K N -0.412 119.898 120.400 -0.151 0.000 2.167 46 K HA 0.294 4.613 4.320 -0.001 0.000 0.203 46 K C 1.483 177.920 176.600 -0.272 0.000 1.052 46 K CA 1.343 57.491 56.287 -0.231 0.000 0.956 46 K CB 0.157 32.401 32.500 -0.426 0.000 0.735 46 K HN 0.799 nan 8.250 nan 0.000 0.451 47 I N -2.681 117.714 120.570 -0.293 0.000 2.785 47 I HA 0.425 4.594 4.170 -0.001 0.000 0.302 47 I C -1.090 174.970 176.117 -0.096 0.000 1.069 47 I CA -0.921 60.212 61.300 -0.279 0.000 1.045 47 I CB 2.537 40.258 38.000 -0.466 0.000 1.236 47 I HN -0.280 nan 8.210 nan 0.000 0.429 48 S N 2.813 118.506 115.700 -0.011 0.000 2.536 48 S HA 0.457 4.926 4.470 -0.001 0.000 0.287 48 S C -0.675 173.955 174.600 0.051 0.000 1.101 48 S CA -1.041 57.182 58.200 0.037 0.000 0.950 48 S CB 1.842 65.034 63.200 -0.014 0.000 1.056 48 S HN 0.524 nan 8.310 nan 0.000 0.481 49 K N 2.029 122.417 120.400 -0.021 0.000 2.469 49 K HA 0.283 4.602 4.320 -0.001 0.000 0.274 49 K C 0.037 176.523 176.600 -0.191 0.000 0.983 49 K CA 0.213 56.348 56.287 -0.254 0.000 0.974 49 K CB 0.111 32.443 32.500 -0.281 0.000 0.913 49 K HN 0.665 nan 8.250 nan 0.000 0.493 50 I N -2.623 117.804 120.570 -0.239 0.000 3.002 50 I HA 0.605 4.774 4.170 -0.001 0.000 0.310 50 I C 0.110 176.132 176.117 -0.159 0.000 1.087 50 I CA -1.151 60.050 61.300 -0.166 0.000 1.017 50 I CB 2.095 40.006 38.000 -0.148 0.000 1.226 50 I HN 0.537 nan 8.210 nan 0.000 0.443 51 G N 1.187 109.914 108.800 -0.121 0.000 2.552 51 G HA2 0.585 4.545 3.960 -0.001 0.000 0.318 51 G HA3 0.585 4.545 3.960 -0.001 0.000 0.318 51 G C -1.998 172.839 174.900 -0.105 0.000 1.240 51 G CA -1.422 43.612 45.100 -0.109 0.000 1.002 51 G HN 0.582 nan 8.290 nan 0.000 0.493 52 P HA -0.030 nan 4.420 nan 0.000 0.237 52 P C 1.098 178.340 177.300 -0.098 0.000 1.178 52 P CA 0.684 63.728 63.100 -0.094 0.000 0.766 52 P CB 0.330 31.981 31.700 -0.082 0.000 0.876 53 E N -0.482 119.663 120.200 -0.092 0.000 2.482 53 E HA -0.070 4.280 4.350 -0.001 0.000 0.196 53 E C 0.215 176.746 176.600 -0.114 0.000 1.047 53 E CA 0.194 56.538 56.400 -0.093 0.000 0.869 53 E CB -0.711 28.945 29.700 -0.073 0.000 0.836 53 E HN 0.101 nan 8.360 nan 0.000 0.520 54 N N 2.391 121.021 118.700 -0.116 0.000 2.439 54 N HA 0.112 4.851 4.740 -0.001 0.000 0.249 54 N C -1.927 173.468 175.510 -0.192 0.000 1.003 54 N CA -1.991 50.983 53.050 -0.127 0.000 0.942 54 N CB 1.568 40.018 38.487 -0.061 0.000 1.115 54 N HN -0.093 nan 8.380 nan 0.000 0.505 55 P HA 0.120 nan 4.420 nan 0.000 0.262 55 P C -0.636 176.443 177.300 -0.369 0.000 1.304 55 P CA 0.084 62.956 63.100 -0.381 0.000 0.859 55 P CB 0.050 31.481 31.700 -0.449 0.000 1.310 56 Y N 0.880 121.185 120.300 0.008 0.000 2.335 56 Y HA 0.545 5.094 4.550 -0.001 0.000 0.323 56 Y C 0.877 176.800 175.900 0.038 0.000 1.224 56 Y CA -0.527 57.598 58.100 0.042 0.000 1.241 56 Y CB 0.663 39.169 38.460 0.077 0.000 1.235 56 Y HN -0.131 nan 8.280 nan 0.000 0.492 57 N N -0.566 118.277 118.700 0.239 0.000 2.446 57 N HA 0.488 5.228 4.740 -0.001 0.000 0.272 57 N C -1.694 173.913 175.510 0.161 0.000 1.127 57 N CA -0.568 52.578 53.050 0.161 0.000 0.896 57 N CB 1.585 40.124 38.487 0.087 0.000 1.658 57 N HN 0.670 nan 8.380 nan 0.000 0.483 58 T N -0.105 114.539 114.554 0.150 0.000 2.893 58 T HA 0.689 5.038 4.350 -0.001 0.000 0.291 58 T C -2.969 171.705 174.700 -0.043 0.000 1.028 58 T CA -1.875 60.271 62.100 0.076 0.000 0.995 58 T CB 2.132 71.053 68.868 0.089 0.000 1.051 58 T HN 0.236 nan 8.240 nan 0.000 0.470 59 P HA 0.476 nan 4.420 nan 0.000 0.274 59 P C -0.886 176.152 177.300 -0.436 0.000 1.231 59 P CA -0.439 62.373 63.100 -0.480 0.000 0.790 59 P CB 0.955 32.082 31.700 -0.955 0.000 0.951 60 V N 2.718 122.367 119.914 -0.441 0.000 3.078 60 V HA 0.693 4.812 4.120 -0.001 0.000 0.311 60 V C -0.363 175.691 176.094 -0.067 0.000 1.138 60 V CA -0.305 61.833 62.300 -0.271 0.000 1.007 60 V CB 1.806 33.451 31.823 -0.298 0.000 1.045 60 V HN 0.680 nan 8.190 nan 0.000 0.432 61 F N 0.625 120.408 119.950 -0.279 0.000 2.877 61 F HA 0.955 5.482 4.527 -0.001 0.000 0.319 61 F C -0.569 175.170 175.800 -0.101 0.000 1.174 61 F CA -1.361 56.539 58.000 -0.166 0.000 0.903 61 F CB 1.069 40.041 39.000 -0.047 0.000 1.357 61 F HN 0.635 nan 8.300 nan 0.000 0.472 62 A N 1.409 124.227 122.820 -0.004 0.000 2.330 62 A HA 0.867 5.186 4.320 -0.001 0.000 0.327 62 A C -0.781 176.973 177.584 0.283 0.000 1.155 62 A CA -0.671 51.357 52.037 -0.015 0.000 0.803 62 A CB 0.832 19.660 19.000 -0.287 0.000 1.208 62 A HN 1.220 nan 8.150 nan 0.000 0.477 63 I N -1.629 119.132 120.570 0.319 0.000 2.892 63 I HA 0.593 4.762 4.170 -0.001 0.000 0.306 63 I C -0.318 175.934 176.117 0.224 0.000 1.078 63 I CA -0.975 60.529 61.300 0.339 0.000 1.032 63 I CB 2.411 40.537 38.000 0.210 0.000 1.229 63 I HN 0.526 nan 8.210 nan 0.000 0.435 64 K N 3.389 123.741 120.400 -0.080 0.000 2.969 64 K HA 0.247 4.566 4.320 -0.001 0.000 0.222 64 K C -0.741 175.769 176.600 -0.151 0.000 1.172 64 K CA -0.489 55.621 56.287 -0.295 0.000 1.192 64 K CB 0.012 32.166 32.500 -0.577 0.000 1.111 64 K HN 0.483 nan 8.250 nan 0.000 0.457 69 T N -0.067 114.393 114.554 -0.157 0.000 3.162 69 T HA 0.624 4.973 4.350 -0.001 0.000 0.316 69 T C -0.658 173.920 174.700 -0.203 0.000 1.182 69 T CA -0.537 61.428 62.100 -0.225 0.000 1.015 69 T CB -0.778 67.984 68.868 -0.176 0.000 1.089 69 T HN 0.694 nan 8.240 nan 0.000 0.646 70 K N 2.761 123.014 120.400 -0.246 0.000 2.616 70 K HA 0.155 4.474 4.320 -0.001 0.000 0.255 70 K C -1.220 175.299 176.600 -0.134 0.000 0.995 70 K CA -0.608 55.593 56.287 -0.144 0.000 0.860 70 K CB 1.647 34.108 32.500 -0.066 0.000 1.264 70 K HN 0.532 nan 8.250 nan 0.000 0.451 71 W N 3.046 124.332 121.300 -0.023 0.000 2.210 71 W HA 0.189 4.848 4.660 -0.001 0.000 0.330 71 W C 0.844 177.339 176.519 -0.039 0.000 1.334 71 W CA -0.094 57.233 57.345 -0.030 0.000 1.227 71 W CB 0.650 30.094 29.460 -0.027 0.000 1.178 71 W HN 0.294 nan 8.180 nan 0.000 0.560 72 R N 3.538 124.197 120.500 0.265 0.000 2.686 72 R HA 0.348 4.688 4.340 -0.001 0.000 0.286 72 R C -0.865 175.461 176.300 0.043 0.000 0.969 72 R CA -0.982 55.182 56.100 0.106 0.000 0.898 72 R CB 1.430 31.752 30.300 0.037 0.000 1.183 72 R HN 0.465 nan 8.270 nan 0.000 0.456 73 K N 3.366 123.752 120.400 -0.025 0.000 2.205 73 K HA 0.270 4.589 4.320 -0.001 0.000 0.279 73 K C -1.349 175.120 176.600 -0.219 0.000 1.027 73 K CA -0.572 55.635 56.287 -0.134 0.000 0.932 73 K CB 0.821 33.250 32.500 -0.118 0.000 1.032 73 K HN 0.328 nan 8.250 nan 0.000 0.466 74 L N 5.016 125.973 121.223 -0.444 0.000 2.406 74 L HA 0.385 4.725 4.340 -0.001 0.000 0.272 74 L C -1.652 174.852 176.870 -0.610 0.000 0.980 74 L CA -0.616 53.901 54.840 -0.538 0.000 0.831 74 L CB 1.894 43.495 42.059 -0.764 0.000 1.253 74 L HN 0.381 nan 8.230 nan 0.000 0.406 75 V N 3.558 123.229 119.914 -0.405 0.000 2.398 75 V HA 0.357 4.477 4.120 -0.001 0.000 0.286 75 V C -0.379 175.512 176.094 -0.338 0.000 1.026 75 V CA -0.641 61.354 62.300 -0.508 0.000 0.868 75 V CB 1.489 32.799 31.823 -0.856 0.000 0.982 75 V HN 0.760 nan 8.190 nan 0.000 0.443 76 D N 3.631 123.950 120.400 -0.135 0.000 2.483 76 D HA 0.191 4.830 4.640 -0.001 0.000 0.220 76 D C 0.206 176.523 176.300 0.028 0.000 1.173 76 D CA -0.262 53.807 54.000 0.115 0.000 0.964 76 D CB 0.150 41.177 40.800 0.377 0.000 1.046 76 D HN 0.362 nan 8.370 nan 0.000 0.517 77 F N 1.964 122.005 119.950 0.153 0.000 2.693 77 F HA 0.241 4.768 4.527 -0.001 0.000 0.303 77 F C 2.056 177.942 175.800 0.144 0.000 1.143 77 F CA -0.203 57.881 58.000 0.141 0.000 1.389 77 F CB -0.072 39.028 39.000 0.166 0.000 1.060 77 F HN 0.266 nan 8.300 nan 0.000 0.535 78 R N 0.020 120.684 120.500 0.274 0.000 2.117 78 R HA -0.234 4.105 4.340 -0.001 0.000 0.243 78 R C 2.020 178.436 176.300 0.194 0.000 1.143 78 R CA 1.790 57.999 56.100 0.182 0.000 0.968 78 R CB -0.162 30.181 30.300 0.072 0.000 0.863 78 R HN 0.194 nan 8.270 nan 0.000 0.444 79 E N 0.884 121.206 120.200 0.205 0.000 2.033 79 E HA -0.079 4.270 4.350 -0.001 0.000 0.189 79 E C 1.859 178.575 176.600 0.193 0.000 0.979 79 E CA 0.720 57.226 56.400 0.177 0.000 0.802 79 E CB -0.261 29.535 29.700 0.159 0.000 0.763 79 E HN 0.176 nan 8.360 nan 0.000 0.449 80 L N 0.662 122.027 121.223 0.237 0.000 2.013 80 L HA -0.302 4.038 4.340 -0.001 0.000 0.212 80 L C 1.863 178.921 176.870 0.314 0.000 1.073 80 L CA 1.998 56.962 54.840 0.206 0.000 0.753 80 L CB -0.426 41.738 42.059 0.176 0.000 0.890 80 L HN 0.305 nan 8.230 nan 0.000 0.432 81 N N -0.576 118.335 118.700 0.352 0.000 2.084 81 N HA -0.269 4.470 4.740 -0.001 0.000 0.190 81 N C 1.809 177.624 175.510 0.508 0.000 1.030 81 N CA 1.252 54.527 53.050 0.376 0.000 0.849 81 N CB -0.097 38.483 38.487 0.154 0.000 1.012 81 N HN 0.267 nan 8.380 nan 0.000 0.423 82 K N 1.448 122.051 120.400 0.338 0.000 2.147 82 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 82 K C 1.292 178.016 176.600 0.208 0.000 1.049 82 K CA 1.107 57.555 56.287 0.268 0.000 0.936 82 K CB 0.140 32.745 32.500 0.175 0.000 0.722 82 K HN 0.154 nan 8.250 nan 0.000 0.446 83 R N -0.341 120.275 120.500 0.194 0.000 2.359 83 R HA 0.031 4.370 4.340 -0.001 0.000 0.231 83 R C 0.942 177.322 176.300 0.134 0.000 0.913 83 R CA 0.905 57.069 56.100 0.107 0.000 1.075 83 R CB 0.581 30.896 30.300 0.025 0.000 1.087 83 R HN 0.275 nan 8.270 nan 0.000 0.515 84 T N -3.994 110.722 114.554 0.270 0.000 3.058 84 T HA 0.003 4.353 4.350 -0.001 0.000 0.278 84 T C 1.498 176.314 174.700 0.193 0.000 0.974 84 T CA -0.419 61.867 62.100 0.311 0.000 0.893 84 T CB 0.503 69.693 68.868 0.537 0.000 1.138 84 T HN 0.032 nan 8.240 nan 0.000 0.529 85 Q N 1.731 121.569 119.800 0.063 0.000 2.152 85 Q HA -0.262 4.078 4.340 -0.001 0.000 0.206 85 Q C 1.973 177.497 176.000 -0.794 0.000 0.985 85 Q CA 2.072 57.548 55.803 -0.546 0.000 0.863 85 Q CB -0.340 28.255 28.738 -0.238 0.000 0.904 85 Q HN 0.626 nan 8.270 nan 0.000 0.422 86 D N -0.650 119.556 120.400 -0.323 0.000 2.149 86 D HA -0.199 4.440 4.640 -0.001 0.000 0.198 86 D C 1.658 177.829 176.300 -0.214 0.000 0.990 86 D CA 1.087 54.940 54.000 -0.246 0.000 0.839 86 D CB -0.195 40.547 40.800 -0.097 0.000 0.948 86 D HN 0.378 nan 8.370 nan 0.000 0.460 87 F N 1.633 121.435 119.950 -0.247 0.000 2.075 87 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 87 F C 2.213 177.929 175.800 -0.140 0.000 1.113 87 F CA 1.795 59.712 58.000 -0.138 0.000 1.218 87 F CB -0.586 38.394 39.000 -0.033 0.000 0.984 87 F HN 0.108 nan 8.300 nan 0.000 0.472 88 W N 0.604 121.988 121.300 0.139 0.000 3.292 88 W HA 0.146 4.805 4.660 -0.001 0.000 0.263 88 W C 1.199 177.673 176.519 -0.075 0.000 1.318 88 W CA 0.670 57.997 57.345 -0.029 0.000 1.663 88 W CB -0.908 28.483 29.460 -0.115 0.000 1.114 88 W HN 0.330 nan 8.180 nan 0.000 0.706 89 E N 1.389 121.400 120.200 -0.315 0.000 2.406 89 E HA -0.052 4.297 4.350 -0.001 0.000 0.204 89 E C 1.283 177.774 176.600 -0.181 0.000 0.820 89 E CA 0.700 56.940 56.400 -0.266 0.000 1.136 89 E CB 0.318 29.657 29.700 -0.601 0.000 1.129 89 E HN 0.022 nan 8.360 nan 0.000 0.530 90 V N -0.214 119.564 119.914 -0.228 0.000 2.988 90 V HA 0.364 4.483 4.120 -0.001 0.000 0.356 90 V C 0.708 176.701 176.094 -0.168 0.000 1.380 90 V CA -0.421 61.780 62.300 -0.165 0.000 1.184 90 V CB 0.924 32.655 31.823 -0.154 0.000 1.204 90 V HN 0.084 nan 8.190 nan 0.000 0.530 91 Q N 0.226 119.891 119.800 -0.225 0.000 2.435 91 Q HA 0.418 4.758 4.340 -0.001 0.000 0.180 91 Q C -0.251 175.616 176.000 -0.222 0.000 0.699 91 Q CA 0.452 56.104 55.803 -0.251 0.000 0.805 91 Q CB 0.866 29.347 28.738 -0.427 0.000 1.157 91 Q HN 0.493 nan 8.270 nan 0.000 0.570 92 L N 0.748 121.799 121.223 -0.287 0.000 2.346 92 L HA 0.751 5.091 4.340 -0.001 0.000 0.274 92 L C -0.365 176.416 176.870 -0.148 0.000 1.007 92 L CA -0.179 54.552 54.840 -0.183 0.000 0.818 92 L CB 1.471 43.427 42.059 -0.173 0.000 1.284 92 L HN 0.456 nan 8.230 nan 0.000 0.424 93 G N 3.355 112.119 108.800 -0.059 0.000 2.684 93 G HA2 0.550 4.509 3.960 -0.001 0.000 0.290 93 G HA3 0.550 4.509 3.960 -0.001 0.000 0.290 93 G C -1.534 173.401 174.900 0.057 0.000 1.425 93 G CA -0.560 44.546 45.100 0.011 0.000 0.822 93 G HN 0.399 nan 8.290 nan 0.000 0.482 94 I N 1.827 122.468 120.570 0.118 0.000 2.312 94 I HA 0.267 4.436 4.170 -0.001 0.000 0.290 94 I C -1.939 174.325 176.117 0.245 0.000 1.008 94 I CA -1.597 59.794 61.300 0.152 0.000 1.226 94 I CB 1.708 39.784 38.000 0.127 0.000 1.371 94 I HN 0.151 nan 8.210 nan 0.000 0.468 95 P HA 0.082 nan 4.420 nan 0.000 0.271 95 P C -0.863 176.617 177.300 0.300 0.000 1.216 95 P CA -0.033 63.193 63.100 0.210 0.000 0.771 95 P CB 0.320 32.093 31.700 0.122 0.000 0.864 96 H N 3.726 122.868 119.070 0.121 0.000 2.594 96 H HA 0.345 4.901 4.556 -0.001 0.000 0.304 96 H C -2.016 173.216 175.328 -0.159 0.000 1.068 96 H CA -1.983 53.988 56.048 -0.128 0.000 1.308 96 H CB 0.364 30.027 29.762 -0.164 0.000 1.409 96 H HN 0.264 nan 8.280 nan 0.000 0.460 97 P HA 0.140 nan 4.420 nan 0.000 0.281 97 P C 0.033 176.978 177.300 -0.592 0.000 1.252 97 P CA -0.361 62.461 63.100 -0.463 0.000 0.778 97 P CB 1.648 33.163 31.700 -0.309 0.000 0.895 98 A N 3.267 125.935 122.820 -0.254 0.000 2.119 98 A HA 0.098 4.417 4.320 -0.001 0.000 0.216 98 A C 2.064 179.556 177.584 -0.154 0.000 1.152 98 A CA 1.305 53.255 52.037 -0.146 0.000 0.708 98 A CB -1.012 17.970 19.000 -0.030 0.000 0.805 98 A HN 0.635 nan 8.150 nan 0.000 0.460 99 G N -0.530 108.173 108.800 -0.161 0.000 2.572 99 G HA2 0.028 3.988 3.960 -0.001 0.000 0.216 99 G HA3 0.028 3.988 3.960 -0.001 0.000 0.216 99 G C 1.313 176.125 174.900 -0.147 0.000 1.133 99 G CA 0.807 45.832 45.100 -0.125 0.000 0.791 99 G HN 0.401 nan 8.290 nan 0.000 0.538 100 L N 1.712 122.810 121.223 -0.208 0.000 2.042 100 L HA -0.069 4.270 4.340 -0.001 0.000 0.210 100 L C 2.883 179.637 176.870 -0.192 0.000 1.076 100 L CA 2.433 57.160 54.840 -0.188 0.000 0.749 100 L CB -0.350 41.550 42.059 -0.266 0.000 0.893 100 L HN 0.432 nan 8.230 nan 0.000 0.432 101 K N -1.186 119.089 120.400 -0.210 0.000 2.439 101 K HA -0.137 4.182 4.320 -0.001 0.000 0.197 101 K C 1.688 178.137 176.600 -0.252 0.000 1.041 101 K CA 1.166 57.304 56.287 -0.248 0.000 0.970 101 K CB -0.228 32.149 32.500 -0.205 0.000 0.773 101 K HN 0.318 nan 8.250 nan 0.000 0.479 102 K N 0.777 121.068 120.400 -0.182 0.000 2.314 102 K HA 0.079 4.399 4.320 -0.001 0.000 0.198 102 K C 0.088 176.600 176.600 -0.148 0.000 1.045 102 K CA 0.126 56.325 56.287 -0.147 0.000 0.988 102 K CB 0.248 32.689 32.500 -0.099 0.000 0.783 102 K HN -0.025 nan 8.250 nan 0.000 0.484 103 K N 1.748 122.057 120.400 -0.152 0.000 2.414 103 K HA -0.007 4.313 4.320 -0.001 0.000 0.272 103 K C 0.738 177.247 176.600 -0.152 0.000 0.993 103 K CA 0.470 56.683 56.287 -0.124 0.000 0.964 103 K CB 0.562 33.005 32.500 -0.096 0.000 0.925 103 K HN 0.009 nan 8.250 nan 0.000 0.487 104 K N 0.500 120.838 120.400 -0.105 0.000 2.148 104 K HA -0.025 4.295 4.320 -0.001 0.000 0.204 104 K C 0.168 176.748 176.600 -0.034 0.000 1.050 104 K CA 0.930 57.175 56.287 -0.069 0.000 0.942 104 K CB 0.191 32.665 32.500 -0.043 0.000 0.724 104 K HN 0.306 nan 8.250 nan 0.000 0.446 105 S N 0.389 115.974 115.700 -0.193 0.000 2.614 105 S HA 0.350 4.819 4.470 -0.001 0.000 0.288 105 S C -1.098 173.282 174.600 -0.367 0.000 1.137 105 S CA -0.818 57.132 58.200 -0.416 0.000 0.992 105 S CB 2.251 64.983 63.200 -0.780 0.000 1.026 105 S HN -0.157 nan 8.310 nan 0.000 0.486 106 V N 3.347 123.094 119.914 -0.277 0.000 2.448 106 V HA 0.547 4.667 4.120 -0.001 0.000 0.295 106 V C -0.019 176.057 176.094 -0.031 0.000 1.025 106 V CA -0.478 61.784 62.300 -0.063 0.000 0.859 106 V CB 1.927 33.737 31.823 -0.021 0.000 0.988 106 V HN 0.863 nan 8.190 nan 0.000 0.431 107 T N 4.260 118.861 114.554 0.079 0.000 2.824 107 T HA 0.583 4.933 4.350 -0.001 0.000 0.280 107 T C -0.346 174.234 174.700 -0.199 0.000 0.995 107 T CA -0.388 61.696 62.100 -0.026 0.000 1.009 107 T CB 1.731 70.641 68.868 0.069 0.000 0.955 107 T HN 0.353 nan 8.240 nan 0.000 0.452 108 V N 4.870 124.538 119.914 -0.410 0.000 2.370 108 V HA 0.493 4.612 4.120 -0.001 0.000 0.283 108 V C -0.370 175.465 176.094 -0.432 0.000 1.023 108 V CA -0.725 61.194 62.300 -0.635 0.000 0.857 108 V CB 0.895 32.096 31.823 -1.037 0.000 0.985 108 V HN 0.684 nan 8.190 nan 0.000 0.443 109 L N 3.684 124.697 121.223 -0.349 0.000 2.362 109 L HA 0.560 4.899 4.340 -0.001 0.000 0.275 109 L C -0.334 176.412 176.870 -0.206 0.000 0.998 109 L CA -0.607 54.098 54.840 -0.225 0.000 0.820 109 L CB 2.161 44.108 42.059 -0.186 0.000 1.270 109 L HN 0.527 nan 8.230 nan 0.000 0.415 110 D N 2.616 122.918 120.400 -0.163 0.000 2.325 110 D HA 0.178 4.817 4.640 -0.001 0.000 0.251 110 D C 0.365 176.546 176.300 -0.198 0.000 1.196 110 D CA -0.075 53.828 54.000 -0.162 0.000 0.866 110 D CB 1.839 42.558 40.800 -0.135 0.000 1.101 110 D HN 0.351 nan 8.370 nan 0.000 0.476 111 V N 1.821 121.587 119.914 -0.248 0.000 3.159 111 V HA 0.412 4.532 4.120 -0.001 0.000 0.333 111 V C 1.555 177.311 176.094 -0.563 0.000 1.424 111 V CA 0.318 62.421 62.300 -0.329 0.000 1.125 111 V CB 0.460 32.117 31.823 -0.276 0.000 1.075 111 V HN 0.464 nan 8.190 nan 0.000 0.482 112 G N 0.968 109.460 108.800 -0.514 0.000 2.432 112 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.219 112 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.219 112 G C 1.063 175.486 174.900 -0.795 0.000 1.135 112 G CA 1.182 45.877 45.100 -0.675 0.000 0.767 112 G HN 0.603 nan 8.290 nan 0.000 0.550 113 D N 0.654 120.679 120.400 -0.624 0.000 2.378 113 D HA 0.127 4.766 4.640 -0.001 0.000 0.222 113 D C 2.429 178.445 176.300 -0.473 0.000 0.980 113 D CA 0.919 54.549 54.000 -0.617 0.000 0.907 113 D CB -0.205 40.377 40.800 -0.364 0.000 0.899 113 D HN 0.245 nan 8.370 nan 0.000 0.527 114 A N -0.900 121.572 122.820 -0.580 0.000 2.016 114 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 114 A C 1.800 179.106 177.584 -0.463 0.000 1.162 114 A CA 0.595 52.331 52.037 -0.502 0.000 0.662 114 A CB -0.870 17.720 19.000 -0.684 0.000 0.812 114 A HN 0.462 nan 8.150 nan 0.000 0.450 115 Y N -2.059 118.004 120.300 -0.395 0.000 2.421 115 Y HA -0.125 4.425 4.550 -0.001 0.000 0.292 115 Y C 1.667 177.688 175.900 0.202 0.000 1.136 115 Y CA 0.010 58.002 58.100 -0.180 0.000 1.255 115 Y CB -0.166 38.243 38.460 -0.084 0.000 0.991 115 Y HN 0.291 nan 8.280 nan 0.000 0.552 116 F N 0.083 120.094 119.950 0.102 0.000 2.722 116 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 116 F C 2.117 177.990 175.800 0.122 0.000 1.175 116 F CA 0.562 58.638 58.000 0.126 0.000 1.462 116 F CB -0.913 38.140 39.000 0.089 0.000 1.111 116 F HN 0.019 nan 8.300 nan 0.000 0.592 117 S N -1.788 114.097 115.700 0.308 0.000 2.557 117 S HA 0.305 4.774 4.470 -0.001 0.000 0.223 117 S C 0.107 174.861 174.600 0.257 0.000 0.969 117 S CA -0.233 58.115 58.200 0.247 0.000 0.927 117 S CB -0.363 62.978 63.200 0.236 0.000 0.806 117 S HN -0.134 nan 8.310 nan 0.000 0.489 118 V N 2.970 123.052 119.914 0.281 0.000 2.495 118 V HA 0.515 4.634 4.120 -0.001 0.000 0.298 118 V C -2.781 173.440 176.094 0.212 0.000 1.031 118 V CA -2.328 60.133 62.300 0.269 0.000 0.871 118 V CB 1.657 33.690 31.823 0.349 0.000 0.988 118 V HN 0.103 nan 8.190 nan 0.000 0.432 119 P HA 0.223 nan 4.420 nan 0.000 0.271 119 P C -0.740 176.643 177.300 0.138 0.000 1.216 119 P CA -0.279 62.902 63.100 0.135 0.000 0.771 119 P CB 0.679 32.444 31.700 0.109 0.000 0.864 120 L N 2.932 124.232 121.223 0.128 0.000 2.334 120 L HA 0.386 4.725 4.340 -0.001 0.000 0.277 120 L C 0.057 176.987 176.870 0.100 0.000 1.075 120 L CA -0.592 54.319 54.840 0.119 0.000 0.804 120 L CB 0.414 42.545 42.059 0.119 0.000 1.174 120 L HN 0.233 nan 8.230 nan 0.000 0.438 121 D N 2.883 123.338 120.400 0.092 0.000 2.570 121 D HA -0.092 4.547 4.640 -0.001 0.000 0.243 121 D C 0.957 177.320 176.300 0.105 0.000 1.171 121 D CA 0.751 54.808 54.000 0.096 0.000 0.879 121 D CB 0.692 41.547 40.800 0.091 0.000 1.143 121 D HN 0.725 nan 8.370 nan 0.000 0.511 122 E N 2.418 122.662 120.200 0.073 0.000 2.118 122 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 122 E C 0.770 177.383 176.600 0.022 0.000 0.992 122 E CA 1.040 57.467 56.400 0.045 0.000 0.804 122 E CB 0.182 29.902 29.700 0.032 0.000 0.741 122 E HN 0.570 nan 8.360 nan 0.000 0.458 123 D N -0.706 119.720 120.400 0.042 0.000 2.355 123 D HA -0.058 4.581 4.640 -0.001 0.000 0.218 123 D C 1.099 177.378 176.300 -0.035 0.000 1.004 123 D CA 0.388 54.389 54.000 0.002 0.000 0.880 123 D CB 0.068 40.893 40.800 0.042 0.000 0.911 123 D HN 0.124 nan 8.370 nan 0.000 0.528 124 F N 1.195 121.076 119.950 -0.115 0.000 2.656 124 F HA 0.137 4.663 4.527 -0.001 0.000 0.291 124 F C 2.047 177.705 175.800 -0.237 0.000 1.122 124 F CA 0.056 57.977 58.000 -0.132 0.000 1.427 124 F CB 0.296 39.258 39.000 -0.062 0.000 1.125 124 F HN -0.267 nan 8.300 nan 0.000 0.583 125 R N 1.096 121.567 120.500 -0.049 0.000 2.133 125 R HA -0.234 4.106 4.340 -0.001 0.000 0.247 125 R C 2.115 178.314 176.300 -0.169 0.000 1.151 125 R CA 2.073 58.142 56.100 -0.052 0.000 0.971 125 R CB -0.639 29.659 30.300 -0.004 0.000 0.866 125 R HN 0.398 nan 8.270 nan 0.000 0.447 126 K N -0.321 119.880 120.400 -0.333 0.000 2.209 126 K HA -0.147 4.173 4.320 -0.001 0.000 0.204 126 K C 1.146 177.602 176.600 -0.240 0.000 1.048 126 K CA 1.420 57.548 56.287 -0.264 0.000 0.940 126 K CB -0.265 32.061 32.500 -0.290 0.000 0.729 126 K HN 0.183 nan 8.250 nan 0.000 0.451 127 Y N 2.502 122.556 120.300 -0.410 0.000 2.616 127 Y HA -0.039 4.511 4.550 -0.001 0.000 0.296 127 Y C 1.883 177.620 175.900 -0.271 0.000 1.154 127 Y CA 0.959 58.707 58.100 -0.586 0.000 1.325 127 Y CB -0.430 37.400 38.460 -1.050 0.000 1.007 127 Y HN 0.291 nan 8.280 nan 0.000 0.542 128 T N -2.373 112.189 114.554 0.013 0.000 3.244 128 T HA 0.583 4.932 4.350 -0.001 0.000 0.254 128 T C 0.630 175.580 174.700 0.416 0.000 1.024 128 T CA -0.186 62.065 62.100 0.253 0.000 0.920 128 T CB -0.685 68.332 68.868 0.249 0.000 1.042 128 T HN 0.177 nan 8.240 nan 0.000 0.572 129 A N 1.840 124.816 122.820 0.261 0.000 2.477 129 A HA 0.603 4.922 4.320 -0.001 0.000 0.246 129 A C -0.110 177.636 177.584 0.270 0.000 1.078 129 A CA -0.573 51.572 52.037 0.180 0.000 0.770 129 A CB -0.350 18.719 19.000 0.115 0.000 1.011 129 A HN 0.810 nan 8.150 nan 0.000 0.494 130 F N -0.661 119.345 119.950 0.095 0.000 2.664 130 F HA 0.832 5.358 4.527 -0.001 0.000 0.317 130 F C -0.386 175.429 175.800 0.025 0.000 1.108 130 F CA -0.854 57.169 58.000 0.038 0.000 0.957 130 F CB 1.357 40.365 39.000 0.014 0.000 1.365 130 F HN 0.340 nan 8.300 nan 0.000 0.475 131 T N 2.442 117.087 114.554 0.152 0.000 2.861 131 T HA 0.575 4.924 4.350 -0.001 0.000 0.287 131 T C -0.594 174.168 174.700 0.102 0.000 1.003 131 T CA -0.428 61.686 62.100 0.023 0.000 0.977 131 T CB 1.542 70.398 68.868 -0.020 0.000 0.996 131 T HN 0.575 nan 8.240 nan 0.000 0.448 132 I N 5.664 126.277 120.570 0.073 0.000 2.304 132 I HA 0.295 4.465 4.170 -0.001 0.000 0.291 132 I C -1.934 174.181 176.117 -0.004 0.000 1.018 132 I CA -2.289 59.049 61.300 0.063 0.000 1.260 132 I CB 1.444 39.506 38.000 0.104 0.000 1.390 132 I HN 0.314 nan 8.210 nan 0.000 0.475 133 P HA 0.188 nan 4.420 nan 0.000 0.278 133 P C -0.729 176.551 177.300 -0.033 0.000 1.258 133 P CA -0.382 62.701 63.100 -0.029 0.000 0.811 133 P CB 1.286 32.970 31.700 -0.028 0.000 1.063 134 S N -0.010 115.669 115.700 -0.034 0.000 2.621 134 S HA 0.557 5.027 4.470 -0.001 0.000 0.302 134 S C 0.255 174.836 174.600 -0.032 0.000 1.093 134 S CA -0.950 57.229 58.200 -0.035 0.000 1.017 134 S CB 0.399 63.578 63.200 -0.035 0.000 1.077 134 S HN 0.283 nan 8.310 nan 0.000 0.517 135 I N 2.371 122.921 120.570 -0.033 0.000 2.648 135 I HA 0.135 4.304 4.170 -0.001 0.000 0.284 135 I C 1.148 177.250 176.117 -0.025 0.000 1.153 135 I CA 0.233 61.514 61.300 -0.031 0.000 1.426 135 I CB -0.191 37.790 38.000 -0.032 0.000 1.381 135 I HN 0.963 nan 8.210 nan 0.000 0.571 136 N N 4.520 123.207 118.700 -0.022 0.000 2.713 136 N HA -0.309 4.431 4.740 -0.001 0.000 0.251 136 N C 0.031 175.530 175.510 -0.018 0.000 1.117 136 N CA 1.363 54.401 53.050 -0.018 0.000 0.770 136 N CB -1.430 37.047 38.487 -0.017 0.000 1.137 136 N HN 0.906 nan 8.380 nan 0.000 0.566 137 N N -1.163 117.525 118.700 -0.020 0.000 2.727 137 N HA -0.256 4.483 4.740 -0.001 0.000 0.249 137 N C 0.046 175.542 175.510 -0.023 0.000 1.048 137 N CA 0.874 53.911 53.050 -0.021 0.000 0.714 137 N CB -0.668 37.808 38.487 -0.017 0.000 0.959 137 N HN 0.636 nan 8.380 nan 0.000 0.544 138 E N -0.417 119.769 120.200 -0.024 0.000 2.285 138 E HA -0.038 4.311 4.350 -0.001 0.000 0.194 138 E C 0.997 177.581 176.600 -0.027 0.000 0.997 138 E CA 1.233 57.619 56.400 -0.023 0.000 0.845 138 E CB 0.307 29.994 29.700 -0.022 0.000 0.782 138 E HN 0.566 nan 8.360 nan 0.000 0.491 139 T N -1.556 112.979 114.554 -0.031 0.000 2.896 139 T HA 0.443 4.792 4.350 -0.001 0.000 0.297 139 T C -2.946 171.728 174.700 -0.044 0.000 1.108 139 T CA -2.310 59.767 62.100 -0.037 0.000 1.004 139 T CB 1.863 70.707 68.868 -0.039 0.000 1.159 139 T HN -0.324 nan 8.240 nan 0.000 0.499 140 P HA 0.352 nan 4.420 nan 0.000 0.268 140 P C 0.671 177.928 177.300 -0.072 0.000 1.205 140 P CA 0.047 63.110 63.100 -0.061 0.000 0.771 140 P CB 0.082 31.740 31.700 -0.069 0.000 0.858 141 G N 2.491 111.247 108.800 -0.072 0.000 2.630 141 G HA2 0.174 4.133 3.960 -0.001 0.000 0.236 141 G HA3 0.174 4.133 3.960 -0.001 0.000 0.236 141 G C -0.227 174.597 174.900 -0.126 0.000 1.248 141 G CA -0.523 44.528 45.100 -0.081 0.000 0.844 141 G HN 0.467 nan 8.290 nan 0.000 0.588 142 I N 1.995 122.480 120.570 -0.141 0.000 2.297 142 I HA 0.257 4.427 4.170 -0.001 0.000 0.291 142 I C 0.386 176.270 176.117 -0.388 0.000 1.033 142 I CA -0.481 60.660 61.300 -0.265 0.000 1.253 142 I CB 0.726 38.609 38.000 -0.195 0.000 1.396 142 I HN 0.273 nan 8.210 nan 0.000 0.476 143 R N 5.990 126.195 120.500 -0.491 0.000 2.474 143 R HA 0.615 4.955 4.340 -0.001 0.000 0.295 143 R C -1.379 174.487 176.300 -0.723 0.000 0.980 143 R CA -0.798 55.013 56.100 -0.483 0.000 0.934 143 R CB 1.622 31.739 30.300 -0.304 0.000 1.101 143 R HN 0.399 nan 8.270 nan 0.000 0.469 144 Y N -0.148 119.753 120.300 -0.665 0.000 2.581 144 Y HA 0.324 4.873 4.550 -0.001 0.000 0.345 144 Y C 0.172 175.718 175.900 -0.590 0.000 1.036 144 Y CA -0.768 56.906 58.100 -0.710 0.000 1.042 144 Y CB 2.405 40.251 38.460 -1.024 0.000 1.289 144 Y HN 0.403 nan 8.280 nan 0.000 0.471 145 Q N 0.190 119.913 119.800 -0.127 0.000 2.416 145 Q HA 0.459 4.799 4.340 -0.001 0.000 0.279 145 Q C -1.690 174.308 176.000 -0.003 0.000 1.101 145 Q CA -1.137 54.662 55.803 -0.006 0.000 0.830 145 Q CB 2.486 31.219 28.738 -0.007 0.000 1.402 145 Q HN 0.636 nan 8.270 nan 0.000 0.445 146 Y N 0.712 121.084 120.300 0.120 0.000 2.320 146 Y HA 0.170 4.720 4.550 -0.001 0.000 0.324 146 Y C 0.928 176.845 175.900 0.029 0.000 1.190 146 Y CA 0.120 58.270 58.100 0.083 0.000 1.215 146 Y CB 0.928 39.454 38.460 0.109 0.000 1.221 146 Y HN 0.623 nan 8.280 nan 0.000 0.486 147 N N 0.519 119.297 118.700 0.129 0.000 2.294 147 N HA 0.074 4.813 4.740 -0.001 0.000 0.186 147 N C -0.499 175.087 175.510 0.127 0.000 1.107 147 N CA 0.470 53.575 53.050 0.090 0.000 0.884 147 N CB 0.859 39.362 38.487 0.027 0.000 1.030 147 N HN 0.371 nan 8.380 nan 0.000 0.482 148 V N -1.842 118.183 119.914 0.185 0.000 3.113 148 V HA 0.523 4.642 4.120 -0.001 0.000 0.316 148 V C 0.268 176.506 176.094 0.240 0.000 1.125 148 V CA -1.183 61.234 62.300 0.196 0.000 1.026 148 V CB 1.533 33.456 31.823 0.166 0.000 1.080 148 V HN -0.131 nan 8.190 nan 0.000 0.444 149 L N 3.582 124.952 121.223 0.245 0.000 2.584 149 L HA 0.247 4.586 4.340 -0.001 0.000 0.272 149 L C -1.997 175.021 176.870 0.247 0.000 1.195 149 L CA -0.827 54.142 54.840 0.216 0.000 0.920 149 L CB 0.307 42.464 42.059 0.163 0.000 1.173 149 L HN 0.564 nan 8.230 nan 0.000 0.489 150 P HA 0.141 nan 4.420 nan 0.000 0.282 150 P C -1.163 176.249 177.300 0.187 0.000 1.249 150 P CA -0.704 62.303 63.100 -0.154 0.000 0.806 150 P CB 0.852 32.066 31.700 -0.810 0.000 0.984 151 Q N 0.459 120.454 119.800 0.325 0.000 2.352 151 Q HA 0.361 4.700 4.340 -0.001 0.000 0.260 151 Q C 1.150 177.334 176.000 0.306 0.000 0.976 151 Q CA 0.677 56.651 55.803 0.285 0.000 0.881 151 Q CB 0.109 28.938 28.738 0.153 0.000 1.235 151 Q HN 0.895 nan 8.270 nan 0.000 0.419 152 G N 1.634 110.600 108.800 0.276 0.000 2.213 152 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.236 152 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.236 152 G C -0.662 174.482 174.900 0.407 0.000 0.991 152 G CA -0.106 45.204 45.100 0.350 0.000 0.629 152 G HN 0.661 nan 8.290 nan 0.000 0.517 153 W N 2.497 123.773 121.300 -0.040 0.000 2.351 153 W HA 0.735 5.395 4.660 -0.001 0.000 0.311 153 W C 0.990 177.274 176.519 -0.391 0.000 1.168 153 W CA -1.034 56.062 57.345 -0.414 0.000 1.200 153 W CB 0.820 29.803 29.460 -0.795 0.000 1.221 153 W HN -0.003 nan 8.180 nan 0.000 0.519 154 K N 3.055 122.919 120.400 -0.894 0.000 2.504 154 K HA -0.021 4.299 4.320 -0.001 0.000 0.195 154 K C 1.950 177.854 176.600 -1.159 0.000 1.036 154 K CA 0.993 56.608 56.287 -1.121 0.000 0.984 154 K CB -0.008 31.393 32.500 -1.831 0.000 0.788 154 K HN 0.760 nan 8.250 nan 0.000 0.488 155 G N 0.110 107.660 108.800 -2.083 0.000 2.464 155 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.217 155 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.217 155 G C 1.405 175.624 174.900 -1.134 0.000 1.138 155 G CA 0.296 44.236 45.100 -1.935 0.000 0.793 155 G HN 0.149 nan 8.290 nan 0.000 0.539 156 S N 1.536 116.648 115.700 -0.980 0.000 2.356 156 S HA -0.064 4.406 4.470 -0.001 0.000 0.223 156 S C 0.149 174.311 174.600 -0.729 0.000 1.032 156 S CA 1.504 59.258 58.200 -0.743 0.000 1.005 156 S CB -0.688 61.909 63.200 -1.005 0.000 0.867 156 S HN 0.396 nan 8.310 nan 0.000 0.449 157 P HA 0.111 nan 4.420 nan 0.000 0.222 157 P C 1.199 178.459 177.300 -0.067 0.000 1.153 157 P CA 1.090 64.088 63.100 -0.168 0.000 0.798 157 P CB -0.071 31.581 31.700 -0.081 0.000 0.796 158 A N 0.371 123.103 122.820 -0.147 0.000 1.877 158 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 158 A C 2.321 179.900 177.584 -0.008 0.000 1.186 158 A CA 1.391 53.397 52.037 -0.053 0.000 0.620 158 A CB -1.498 17.495 19.000 -0.012 0.000 0.822 158 A HN 0.120 nan 8.150 nan 0.000 0.443 159 I N -2.454 118.117 120.570 0.001 0.000 2.286 159 I HA -0.128 4.042 4.170 -0.001 0.000 0.245 159 I C 2.174 178.364 176.117 0.121 0.000 1.104 159 I CA 1.078 62.422 61.300 0.073 0.000 1.397 159 I CB -0.182 37.870 38.000 0.087 0.000 1.072 159 I HN 0.385 nan 8.210 nan 0.000 0.417 160 F N 1.539 121.480 119.950 -0.015 0.000 2.748 160 F HA -0.118 4.409 4.527 -0.001 0.000 0.299 160 F C 2.424 178.249 175.800 0.041 0.000 1.154 160 F CA 0.813 58.853 58.000 0.066 0.000 1.446 160 F CB -0.262 38.858 39.000 0.199 0.000 1.112 160 F HN 0.065 nan 8.300 nan 0.000 0.584 161 Q N -0.328 119.521 119.800 0.083 0.000 2.045 161 Q HA -0.275 4.064 4.340 -0.001 0.000 0.206 161 Q C 2.451 178.383 176.000 -0.112 0.000 0.991 161 Q CA 2.407 58.214 55.803 0.007 0.000 0.851 161 Q CB -0.581 28.160 28.738 0.004 0.000 0.911 161 Q HN 0.342 nan 8.270 nan 0.000 0.418 162 S N -0.620 115.008 115.700 -0.120 0.000 2.374 162 S HA -0.183 4.287 4.470 -0.001 0.000 0.227 162 S C 1.934 176.385 174.600 -0.248 0.000 1.037 162 S CA 1.738 59.853 58.200 -0.141 0.000 1.024 162 S CB -0.320 62.825 63.200 -0.093 0.000 0.861 162 S HN 0.586 nan 8.310 nan 0.000 0.456 163 S N 0.646 116.079 115.700 -0.445 0.000 2.428 163 S HA 0.013 4.483 4.470 -0.001 0.000 0.230 163 S C 1.722 175.908 174.600 -0.691 0.000 1.014 163 S CA 1.191 59.010 58.200 -0.635 0.000 0.957 163 S CB -0.306 62.272 63.200 -1.036 0.000 0.784 163 S HN 0.547 nan 8.310 nan 0.000 0.499 164 M N 2.651 121.896 119.600 -0.592 0.000 2.132 164 M HA -0.084 4.396 4.480 -0.001 0.000 0.263 164 M C 2.255 178.413 176.300 -0.237 0.000 1.065 164 M CA 1.843 56.967 55.300 -0.292 0.000 1.122 164 M CB -1.081 31.515 32.600 -0.006 0.000 1.365 164 M HN 0.406 nan 8.290 nan 0.000 0.411 165 T N -1.881 112.559 114.554 -0.190 0.000 2.821 165 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 165 T C 1.921 176.520 174.700 -0.168 0.000 1.046 165 T CA 1.603 63.622 62.100 -0.135 0.000 1.139 165 T CB -0.558 68.257 68.868 -0.087 0.000 0.871 165 T HN 0.550 nan 8.240 nan 0.000 0.454 166 K N 0.972 121.240 120.400 -0.220 0.000 2.032 166 K HA -0.048 4.271 4.320 -0.001 0.000 0.209 166 K C 2.324 178.732 176.600 -0.319 0.000 1.048 166 K CA 1.657 57.815 56.287 -0.215 0.000 0.927 166 K CB -0.464 31.913 32.500 -0.206 0.000 0.712 166 K HN 0.471 nan 8.250 nan 0.000 0.441 167 I N 1.127 121.352 120.570 -0.575 0.000 2.286 167 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 167 I C 1.934 177.838 176.117 -0.354 0.000 1.115 167 I CA 1.145 61.998 61.300 -0.745 0.000 1.392 167 I CB -0.087 37.359 38.000 -0.924 0.000 1.065 167 I HN 0.215 nan 8.210 nan 0.000 0.418 168 L N -0.265 120.810 121.223 -0.247 0.000 2.529 168 L HA 0.003 4.342 4.340 -0.001 0.000 0.223 168 L C 2.399 179.224 176.870 -0.075 0.000 1.113 168 L CA 0.064 54.812 54.840 -0.153 0.000 0.861 168 L CB -0.413 41.582 42.059 -0.108 0.000 1.012 168 L HN 0.181 nan 8.230 nan 0.000 0.461 169 E N 1.515 121.667 120.200 -0.080 0.000 2.038 169 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 169 E C -0.410 176.179 176.600 -0.018 0.000 1.000 169 E CA 1.813 58.190 56.400 -0.039 0.000 0.803 169 E CB -1.047 28.631 29.700 -0.037 0.000 0.750 169 E HN 0.273 nan 8.360 nan 0.000 0.448 170 P HA -0.145 nan 4.420 nan 0.000 0.215 170 P C 1.551 178.835 177.300 -0.028 0.000 1.157 170 P CA 1.211 64.326 63.100 0.026 0.000 0.874 170 P CB -0.376 31.399 31.700 0.126 0.000 0.790 171 F N 0.206 119.985 119.950 -0.285 0.000 2.234 171 F HA -0.102 4.425 4.527 -0.001 0.000 0.299 171 F C 2.234 177.940 175.800 -0.157 0.000 1.087 171 F CA 1.328 59.136 58.000 -0.319 0.000 1.340 171 F CB -0.172 38.493 39.000 -0.558 0.000 1.031 171 F HN -0.289 nan 8.300 nan 0.000 0.500 172 R N 0.168 120.677 120.500 0.015 0.000 2.090 172 R HA -0.124 4.215 4.340 -0.001 0.000 0.228 172 R C 2.346 178.588 176.300 -0.096 0.000 1.110 172 R CA 1.323 57.409 56.100 -0.022 0.000 0.973 172 R CB -0.314 30.000 30.300 0.024 0.000 0.869 172 R HN 0.223 nan 8.270 nan 0.000 0.440 173 K N 0.999 121.351 120.400 -0.080 0.000 2.026 173 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 173 K C 1.891 178.427 176.600 -0.107 0.000 1.048 173 K CA 1.577 57.821 56.287 -0.071 0.000 0.929 173 K CB 0.111 32.587 32.500 -0.039 0.000 0.713 173 K HN 0.183 nan 8.250 nan 0.000 0.439 174 Q N -0.124 119.582 119.800 -0.157 0.000 2.297 174 Q HA -0.068 4.272 4.340 -0.001 0.000 0.204 174 Q C -0.396 175.450 176.000 -0.257 0.000 0.962 174 Q CA 0.859 56.552 55.803 -0.184 0.000 0.879 174 Q CB 0.171 28.802 28.738 -0.179 0.000 0.947 174 Q HN 0.303 nan 8.270 nan 0.000 0.462 175 N N -0.134 118.357 118.700 -0.349 0.000 2.762 175 N HA 0.141 4.880 4.740 -0.001 0.000 0.252 175 N C -2.441 172.959 175.510 -0.184 0.000 1.269 175 N CA -1.079 51.783 53.050 -0.314 0.000 0.799 175 N CB 1.526 39.690 38.487 -0.537 0.000 1.173 175 N HN -0.123 nan 8.380 nan 0.000 0.516 176 P HA -0.062 nan 4.420 nan 0.000 0.222 176 P C 0.128 177.401 177.300 -0.044 0.000 1.147 176 P CA 1.040 64.099 63.100 -0.068 0.000 0.790 176 P CB 0.369 32.037 31.700 -0.054 0.000 0.780 177 D N -1.268 119.106 120.400 -0.044 0.000 2.339 177 D HA 0.111 4.751 4.640 -0.001 0.000 0.217 177 D C 0.753 177.053 176.300 0.001 0.000 1.050 177 D CA 0.183 54.170 54.000 -0.021 0.000 0.856 177 D CB 0.206 40.995 40.800 -0.018 0.000 0.922 177 D HN 0.234 nan 8.370 nan 0.000 0.518 178 I N 1.422 121.997 120.570 0.008 0.000 2.395 178 I HA 0.081 4.251 4.170 -0.001 0.000 0.289 178 I C 0.026 176.187 176.117 0.074 0.000 1.023 178 I CA -0.542 60.798 61.300 0.067 0.000 1.350 178 I CB 1.765 39.845 38.000 0.134 0.000 1.409 178 I HN -0.375 nan 8.210 nan 0.000 0.507 179 V N 7.853 127.810 119.914 0.073 0.000 2.407 179 V HA 0.420 4.540 4.120 -0.001 0.000 0.278 179 V C 0.098 176.254 176.094 0.103 0.000 1.037 179 V CA -0.386 61.951 62.300 0.061 0.000 0.900 179 V CB 1.472 33.303 31.823 0.012 0.000 0.983 179 V HN 0.454 nan 8.190 nan 0.000 0.459 180 I N 5.320 125.959 120.570 0.114 0.000 2.466 180 I HA 0.455 4.624 4.170 -0.001 0.000 0.289 180 I C -1.340 174.897 176.117 0.201 0.000 1.026 180 I CA -0.702 60.678 61.300 0.133 0.000 1.078 180 I CB 1.844 39.892 38.000 0.080 0.000 1.249 180 I HN 0.624 nan 8.210 nan 0.000 0.429 181 Y N 6.048 126.412 120.300 0.107 0.000 2.442 181 Y HA 0.440 4.989 4.550 -0.001 0.000 0.344 181 Y C -0.852 175.194 175.900 0.243 0.000 0.976 181 Y CA -0.710 57.467 58.100 0.127 0.000 1.040 181 Y CB 1.792 40.290 38.460 0.063 0.000 1.228 181 Y HN 0.544 nan 8.280 nan 0.000 0.451 182 Q N 4.806 124.330 119.800 -0.459 0.000 2.282 182 Q HA 0.407 4.747 4.340 -0.001 0.000 0.260 182 Q C -2.219 173.440 176.000 -0.568 0.000 0.964 182 Q CA -0.900 54.713 55.803 -0.316 0.000 0.880 182 Q CB 1.544 30.214 28.738 -0.113 0.000 1.286 182 Q HN 0.775 nan 8.270 nan 0.000 0.445 183 Y N 6.140 126.307 120.300 -0.223 0.000 2.330 183 Y HA 0.261 4.810 4.550 -0.001 0.000 0.324 183 Y C -0.128 175.848 175.900 0.128 0.000 1.093 183 Y CA -0.491 57.565 58.100 -0.073 0.000 1.103 183 Y CB 0.741 39.224 38.460 0.038 0.000 1.183 183 Y HN 0.901 nan 8.280 nan 0.000 0.433 184 M N 1.474 120.821 119.600 -0.421 0.000 7.319 184 M HA -0.373 4.107 4.480 -0.001 0.000 0.313 184 M C 0.112 176.469 176.300 0.095 0.000 0.480 184 M CA 2.128 57.316 55.300 -0.186 0.000 1.311 184 M CB -1.195 31.378 32.600 -0.045 0.000 0.421 184 M HN 0.698 nan 8.290 nan 0.000 0.747 185 D N 1.431 121.927 120.400 0.160 0.000 2.340 185 D HA 0.171 4.810 4.640 -0.001 0.000 0.220 185 D C -0.115 176.174 176.300 -0.018 0.000 1.039 185 D CA 0.638 54.686 54.000 0.080 0.000 0.866 185 D CB -0.045 40.775 40.800 0.032 0.000 0.913 185 D HN 0.348 nan 8.370 nan 0.000 0.523 186 D N 0.449 120.893 120.400 0.075 0.000 2.340 186 D HA 0.287 4.926 4.640 -0.001 0.000 0.240 186 D C -0.316 175.972 176.300 -0.020 0.000 1.001 186 D CA -0.653 53.334 54.000 -0.022 0.000 0.888 186 D CB 2.542 43.317 40.800 -0.041 0.000 1.310 186 D HN -0.161 nan 8.370 nan 0.000 0.474 187 L N 1.585 122.724 121.223 -0.140 0.000 2.309 187 L HA 0.315 4.655 4.340 -0.001 0.000 0.282 187 L C -0.972 175.775 176.870 -0.205 0.000 1.036 187 L CA -0.522 54.270 54.840 -0.080 0.000 0.806 187 L CB 0.603 42.600 42.059 -0.103 0.000 1.220 187 L HN 0.258 nan 8.230 nan 0.000 0.429 188 Y N 2.830 123.155 120.300 0.041 0.000 2.341 188 Y HA 0.613 5.163 4.550 -0.001 0.000 0.337 188 Y C -0.184 175.750 175.900 0.056 0.000 1.014 188 Y CA -0.874 57.267 58.100 0.067 0.000 1.111 188 Y CB 1.755 40.323 38.460 0.180 0.000 1.194 188 Y HN 0.169 nan 8.280 nan 0.000 0.462 189 V N 3.049 123.037 119.914 0.123 0.000 2.409 189 V HA 0.757 4.877 4.120 -0.001 0.000 0.290 189 V C 0.096 176.294 176.094 0.174 0.000 1.017 189 V CA -0.803 61.559 62.300 0.104 0.000 0.841 189 V CB 1.450 33.272 31.823 -0.001 0.000 1.003 189 V HN 0.926 nan 8.190 nan 0.000 0.426 190 G N 2.762 111.657 108.800 0.160 0.000 2.448 190 G HA2 0.822 4.782 3.960 -0.001 0.000 0.324 190 G HA3 0.822 4.782 3.960 -0.001 0.000 0.324 190 G C -0.531 174.462 174.900 0.155 0.000 1.203 190 G CA -0.134 45.052 45.100 0.144 0.000 0.954 190 G HN 0.987 nan 8.290 nan 0.000 0.480 191 S N -0.464 115.328 115.700 0.153 0.000 2.656 191 S HA 0.496 4.966 4.470 -0.001 0.000 0.273 191 S C -0.916 173.709 174.600 0.041 0.000 1.168 191 S CA -0.793 57.482 58.200 0.125 0.000 0.817 191 S CB 2.155 65.496 63.200 0.235 0.000 1.146 191 S HN 0.355 nan 8.310 nan 0.000 0.475 192 D N 0.728 121.148 120.400 0.033 0.000 2.424 192 D HA 0.284 4.924 4.640 -0.001 0.000 0.220 192 D C 0.244 176.559 176.300 0.026 0.000 1.150 192 D CA -0.036 53.966 54.000 0.004 0.000 0.831 192 D CB 0.102 40.897 40.800 -0.008 0.000 0.981 192 D HN 0.401 nan 8.370 nan 0.000 0.500 193 L N 1.351 122.618 121.223 0.073 0.000 2.483 193 L HA 0.023 4.362 4.340 -0.001 0.000 0.275 193 L C 1.173 178.085 176.870 0.070 0.000 1.220 193 L CA 0.189 55.080 54.840 0.084 0.000 0.833 193 L CB 0.505 42.647 42.059 0.139 0.000 1.102 193 L HN -0.163 nan 8.230 nan 0.000 0.490 194 E N 1.213 121.447 120.200 0.057 0.000 2.392 194 E HA -0.074 4.275 4.350 -0.001 0.000 0.264 194 E C 0.912 177.560 176.600 0.081 0.000 1.024 194 E CA -0.324 56.104 56.400 0.046 0.000 0.903 194 E CB 1.106 30.825 29.700 0.032 0.000 0.963 194 E HN 0.422 nan 8.360 nan 0.000 0.432 195 I N 3.746 124.357 120.570 0.069 0.000 2.236 195 I HA -0.217 3.953 4.170 -0.001 0.000 0.249 195 I C 1.921 178.120 176.117 0.137 0.000 1.102 195 I CA 2.063 63.429 61.300 0.110 0.000 1.365 195 I CB -0.716 37.333 38.000 0.081 0.000 1.051 195 I HN 0.712 nan 8.210 nan 0.000 0.420 196 G N -0.697 108.157 108.800 0.091 0.000 2.446 196 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 196 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 196 G C 1.526 176.477 174.900 0.086 0.000 1.168 196 G CA 0.842 45.989 45.100 0.079 0.000 0.771 196 G HN 0.569 nan 8.290 nan 0.000 0.551 197 Q N -0.923 118.930 119.800 0.090 0.000 2.245 197 Q HA -0.022 4.318 4.340 -0.001 0.000 0.201 197 Q C 2.167 178.232 176.000 0.108 0.000 0.955 197 Q CA 1.017 56.869 55.803 0.082 0.000 0.870 197 Q CB -0.131 28.648 28.738 0.067 0.000 0.945 197 Q HN 0.752 nan 8.270 nan 0.000 0.461 198 H N 1.148 120.248 119.070 0.049 0.000 2.321 198 H HA -0.028 4.527 4.556 -0.001 0.000 0.300 198 H C 1.968 177.330 175.328 0.057 0.000 1.087 198 H CA 1.684 57.766 56.048 0.056 0.000 1.319 198 H CB 0.268 30.063 29.762 0.055 0.000 1.379 198 H HN -0.002 nan 8.280 nan 0.000 0.501 199 R N -0.638 119.922 120.500 0.100 0.000 2.083 199 R HA -0.115 4.224 4.340 -0.001 0.000 0.237 199 R C 2.378 178.672 176.300 -0.010 0.000 1.137 199 R CA 1.999 58.116 56.100 0.028 0.000 0.951 199 R CB -0.453 29.896 30.300 0.082 0.000 0.851 199 R HN 0.356 nan 8.270 nan 0.000 0.434 200 T N 1.067 115.635 114.554 0.022 0.000 2.737 200 T HA -0.134 4.215 4.350 -0.001 0.000 0.269 200 T C 1.624 176.344 174.700 0.034 0.000 1.040 200 T CA 1.185 63.303 62.100 0.029 0.000 1.142 200 T CB -0.024 68.868 68.868 0.040 0.000 0.861 200 T HN 0.122 nan 8.240 nan 0.000 0.456 201 K N 0.563 120.975 120.400 0.020 0.000 2.167 201 K HA 0.132 4.452 4.320 -0.001 0.000 0.203 201 K C 2.185 178.807 176.600 0.037 0.000 1.052 201 K CA 0.449 56.791 56.287 0.091 0.000 0.956 201 K CB -0.310 32.245 32.500 0.091 0.000 0.735 201 K HN 0.308 nan 8.250 nan 0.000 0.451 202 I N 1.431 121.928 120.570 -0.122 0.000 2.226 202 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 202 I C 2.337 178.394 176.117 -0.099 0.000 1.100 202 I CA 1.332 62.532 61.300 -0.166 0.000 1.374 202 I CB -0.878 37.013 38.000 -0.183 0.000 1.057 202 I HN 0.173 nan 8.210 nan 0.000 0.413 203 E N 1.327 121.503 120.200 -0.041 0.000 2.072 203 E HA -0.254 4.096 4.350 -0.001 0.000 0.191 203 E C 2.117 178.726 176.600 0.015 0.000 0.985 203 E CA 1.540 57.931 56.400 -0.015 0.000 0.801 203 E CB -0.267 29.435 29.700 0.003 0.000 0.750 203 E HN 0.475 nan 8.360 nan 0.000 0.452 204 E N -0.204 120.040 120.200 0.073 0.000 2.160 204 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 204 E C 2.140 178.861 176.600 0.202 0.000 0.991 204 E CA 0.979 57.484 56.400 0.176 0.000 0.810 204 E CB -0.181 29.704 29.700 0.308 0.000 0.742 204 E HN 0.375 nan 8.360 nan 0.000 0.466 205 L N 0.311 121.501 121.223 -0.056 0.000 2.072 205 L HA -0.111 4.229 4.340 -0.001 0.000 0.205 205 L C 2.543 179.331 176.870 -0.136 0.000 1.079 205 L CA 1.012 55.611 54.840 -0.401 0.000 0.752 205 L CB -0.150 41.446 42.059 -0.772 0.000 0.906 205 L HN 0.134 nan 8.230 nan 0.000 0.436 206 R N -0.738 119.706 120.500 -0.093 0.000 2.096 206 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 206 R C 2.189 178.490 176.300 0.001 0.000 1.127 206 R CA 1.083 57.150 56.100 -0.054 0.000 0.968 206 R CB -0.167 30.102 30.300 -0.051 0.000 0.861 206 R HN 0.448 nan 8.270 nan 0.000 0.440 207 Q N -0.200 119.609 119.800 0.015 0.000 2.124 207 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 207 Q C 1.988 177.995 176.000 0.011 0.000 0.977 207 Q CA 1.409 57.209 55.803 -0.004 0.000 0.850 207 Q CB -0.281 28.430 28.738 -0.045 0.000 0.901 207 Q HN 0.615 nan 8.270 nan 0.000 0.429 208 H N -0.260 118.832 119.070 0.036 0.000 2.321 208 H HA -0.080 4.476 4.556 -0.001 0.000 0.300 208 H C 2.026 177.430 175.328 0.126 0.000 1.087 208 H CA 0.810 56.912 56.048 0.089 0.000 1.319 208 H CB 0.172 29.953 29.762 0.031 0.000 1.379 208 H HN 0.116 nan 8.280 nan 0.000 0.501 209 L N 0.694 122.013 121.223 0.160 0.000 2.012 209 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 209 L C 2.641 179.615 176.870 0.173 0.000 1.073 209 L CA 1.029 55.935 54.840 0.110 0.000 0.748 209 L CB -1.309 40.750 42.059 0.000 0.000 0.891 209 L HN 0.201 nan 8.230 nan 0.000 0.431 210 L N -0.231 121.060 121.223 0.113 0.000 2.187 210 L HA -0.174 4.166 4.340 -0.001 0.000 0.213 210 L C 2.326 179.263 176.870 0.111 0.000 1.100 210 L CA 1.497 56.388 54.840 0.085 0.000 0.765 210 L CB -0.450 41.632 42.059 0.038 0.000 0.904 210 L HN 0.186 nan 8.230 nan 0.000 0.437 211 R N -1.808 118.797 120.500 0.174 0.000 2.323 211 R HA -0.074 4.266 4.340 -0.001 0.000 0.198 211 R C 0.578 176.889 176.300 0.018 0.000 0.988 211 R CA 0.490 56.650 56.100 0.099 0.000 1.041 211 R CB -0.697 29.674 30.300 0.118 0.000 0.926 211 R HN 0.512 nan 8.270 nan 0.000 0.476 212 W N -0.825 120.500 121.300 0.042 0.000 2.324 212 W HA 0.308 4.967 4.660 -0.001 0.000 0.316 212 W C 0.598 177.153 176.519 0.060 0.000 0.927 212 W CA 0.294 57.678 57.345 0.066 0.000 1.438 212 W CB 0.778 30.295 29.460 0.095 0.000 1.085 212 W HN 0.204 nan 8.180 nan 0.000 0.532 213 G N 1.598 110.518 108.800 0.201 0.000 2.226 213 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.176 213 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.176 213 G C -0.932 174.000 174.900 0.053 0.000 1.042 213 G CA -0.385 44.779 45.100 0.107 0.000 0.732 213 G HN 0.093 nan 8.290 nan 0.000 0.494 214 L N 2.122 123.373 121.223 0.046 0.000 2.381 214 L HA 0.777 5.117 4.340 -0.001 0.000 0.274 214 L C 0.827 177.681 176.870 -0.027 0.000 0.988 214 L CA 0.403 55.224 54.840 -0.031 0.000 0.824 214 L CB 1.516 43.534 42.059 -0.068 0.000 1.263 214 L HN 0.459 nan 8.230 nan 0.000 0.410 233 E N 2.082 122.369 120.200 0.146 0.000 2.133 233 E HA 0.487 4.837 4.350 -0.001 0.000 0.274 233 E C -1.458 175.093 176.600 -0.082 0.000 0.930 233 E CA -0.923 55.467 56.400 -0.017 0.000 0.770 233 E CB 2.066 31.774 29.700 0.014 0.000 1.104 233 E HN 0.338 nan 8.360 nan 0.000 0.403 234 L N 2.581 123.679 121.223 -0.208 0.000 2.334 234 L HA 0.304 4.643 4.340 -0.001 0.000 0.272 234 L C -0.052 176.467 176.870 -0.586 0.000 1.020 234 L CA -0.622 54.144 54.840 -0.125 0.000 0.812 234 L CB 0.934 43.066 42.059 0.122 0.000 1.264 234 L HN 0.555 nan 8.230 nan 0.000 0.439 235 H N 2.838 121.908 119.070 -0.001 0.000 2.380 235 H HA 0.234 4.789 4.556 -0.001 0.000 0.231 235 H C -1.856 173.096 175.328 -0.626 0.000 1.415 235 H CA -1.312 54.612 56.048 -0.207 0.000 1.433 235 H CB 0.970 30.688 29.762 -0.074 0.000 1.544 235 H HN 0.386 nan 8.280 nan 0.000 0.503 236 P HA -0.163 nan 4.420 nan 0.000 0.217 236 P C 1.440 178.098 177.300 -1.071 0.000 1.150 236 P CA 0.912 62.731 63.100 -2.135 0.000 0.832 236 P CB 0.693 31.468 31.700 -1.543 0.000 0.787 237 D N 0.862 120.938 120.400 -0.540 0.000 2.170 237 D HA -0.194 4.445 4.640 -0.001 0.000 0.193 237 D C 1.118 177.317 176.300 -0.168 0.000 1.004 237 D CA 1.317 55.160 54.000 -0.262 0.000 0.860 237 D CB -0.339 40.364 40.800 -0.162 0.000 0.931 237 D HN 0.203 nan 8.370 nan 0.000 0.448 238 K N -0.466 119.835 120.400 -0.164 0.000 2.577 238 K HA 0.050 4.370 4.320 -0.001 0.000 0.210 238 K C -0.464 176.272 176.600 0.227 0.000 1.048 238 K CA -0.442 55.860 56.287 0.026 0.000 1.188 238 K CB 0.257 32.795 32.500 0.063 0.000 0.910 238 K HN 0.114 nan 8.250 nan 0.000 0.483 239 W N 2.067 123.396 121.300 0.048 0.000 2.361 239 W HA 0.204 4.864 4.660 -0.001 0.000 0.309 239 W C 0.497 177.040 176.519 0.039 0.000 1.122 239 W CA -1.043 56.333 57.345 0.051 0.000 1.208 239 W CB 0.795 30.279 29.460 0.040 0.000 1.246 239 W HN -0.033 nan 8.180 nan 0.000 0.490 240 T N -0.575 114.134 114.554 0.258 0.000 2.893 240 T HA 0.589 4.938 4.350 -0.001 0.000 0.293 240 T C -0.189 174.584 174.700 0.121 0.000 1.027 240 T CA -0.925 61.271 62.100 0.159 0.000 0.988 240 T CB 1.416 70.354 68.868 0.117 0.000 1.043 240 T HN 0.343 nan 8.240 nan 0.000 0.461 241 V N 0.511 120.486 119.914 0.101 0.000 2.999 241 V HA 0.352 4.472 4.120 -0.001 0.000 0.307 241 V C 0.398 176.528 176.094 0.060 0.000 1.084 241 V CA -0.589 61.755 62.300 0.073 0.000 1.155 241 V CB 0.467 32.345 31.823 0.091 0.000 0.975 241 V HN 0.943 nan 8.190 nan 0.000 0.490 242 Q N 3.858 123.676 119.800 0.030 0.000 2.406 242 Q HA 0.430 4.769 4.340 -0.001 0.000 0.242 242 Q C -2.451 173.601 176.000 0.087 0.000 1.036 242 Q CA -1.989 53.840 55.803 0.043 0.000 0.904 242 Q CB 0.918 29.659 28.738 0.005 0.000 1.244 242 Q HN 0.738 nan 8.270 nan 0.000 0.478 243 P HA 0.033 nan 4.420 nan 0.000 0.269 243 P C -0.371 177.010 177.300 0.135 0.000 1.217 243 P CA -0.300 62.860 63.100 0.099 0.000 0.783 243 P CB 0.457 32.188 31.700 0.053 0.000 0.898 244 I N 1.205 121.869 120.570 0.156 0.000 2.662 244 I HA -0.023 4.146 4.170 -0.001 0.000 0.285 244 I C 0.467 176.646 176.117 0.102 0.000 1.161 244 I CA 0.204 61.618 61.300 0.191 0.000 1.415 244 I CB -0.409 37.738 38.000 0.244 0.000 1.385 244 I HN 0.057 nan 8.210 nan 0.000 0.552 245 V N 6.408 126.387 119.914 0.108 0.000 2.432 245 V HA 0.509 4.629 4.120 -0.001 0.000 0.275 245 V C -0.184 175.962 176.094 0.087 0.000 1.043 245 V CA -0.702 61.645 62.300 0.080 0.000 0.925 245 V CB 0.915 32.781 31.823 0.073 0.000 0.985 245 V HN 0.478 nan 8.190 nan 0.000 0.466 246 L N 7.449 128.720 121.223 0.080 0.000 2.272 246 L HA 0.515 4.854 4.340 -0.001 0.000 0.289 246 L C -1.808 175.149 176.870 0.145 0.000 1.032 246 L CA -1.725 53.181 54.840 0.110 0.000 0.810 246 L CB 1.702 43.810 42.059 0.082 0.000 1.205 246 L HN 0.556 nan 8.230 nan 0.000 0.422 247 P HA -0.030 nan 4.420 nan 0.000 0.267 247 P C -0.667 176.763 177.300 0.217 0.000 1.200 247 P CA -0.128 63.062 63.100 0.151 0.000 0.772 247 P CB 0.934 32.706 31.700 0.120 0.000 0.855 248 E N 2.620 122.859 120.200 0.066 0.000 2.561 248 E HA 0.081 4.431 4.350 -0.001 0.000 0.225 248 E C -0.477 176.031 176.600 -0.153 0.000 1.035 248 E CA -0.629 55.818 56.400 0.078 0.000 0.904 248 E CB 0.192 29.927 29.700 0.059 0.000 1.291 248 E HN 0.199 nan 8.360 nan 0.000 0.444 249 K N 2.535 122.596 120.400 -0.565 0.000 2.412 249 K HA -0.006 4.313 4.320 -0.001 0.000 0.281 249 K C 0.597 176.858 176.600 -0.563 0.000 1.027 249 K CA 0.200 55.926 56.287 -0.936 0.000 0.989 249 K CB 0.951 32.155 32.500 -2.160 0.000 0.935 249 K HN 0.525 nan 8.250 nan 0.000 0.475 250 D N 0.850 121.037 120.400 -0.355 0.000 2.108 250 D HA -0.163 4.476 4.640 -0.001 0.000 0.190 250 D C 0.545 176.714 176.300 -0.219 0.000 0.995 250 D CA 1.234 55.110 54.000 -0.207 0.000 0.834 250 D CB 0.030 40.740 40.800 -0.150 0.000 0.967 250 D HN 0.268 nan 8.370 nan 0.000 0.446 251 S N -1.798 113.734 115.700 -0.281 0.000 2.513 251 S HA 0.498 4.967 4.470 -0.001 0.000 0.299 251 S C -1.869 172.573 174.600 -0.263 0.000 1.087 251 S CA -0.975 57.121 58.200 -0.174 0.000 1.012 251 S CB 0.533 63.691 63.200 -0.070 0.000 1.044 251 S HN 0.300 nan 8.310 nan 0.000 0.485 252 W N 2.446 123.747 121.300 0.002 0.000 2.478 252 W HA 0.467 5.126 4.660 -0.001 0.000 0.318 252 W C 0.765 177.286 176.519 0.003 0.000 1.062 252 W CA -0.591 56.756 57.345 0.003 0.000 1.210 252 W CB 1.588 31.051 29.460 0.004 0.000 1.325 252 W HN 0.729 nan 8.180 nan 0.000 0.496 253 T N -1.787 112.919 114.554 0.253 0.000 2.897 253 T HA 0.309 4.659 4.350 -0.001 0.000 0.278 253 T C 0.821 175.613 174.700 0.155 0.000 0.981 253 T CA -0.758 61.435 62.100 0.155 0.000 0.973 253 T CB 1.126 70.051 68.868 0.095 0.000 1.092 253 T HN 0.198 nan 8.240 nan 0.000 0.543 254 V N 1.431 121.402 119.914 0.095 0.000 2.295 254 V HA -0.160 3.960 4.120 -0.001 0.000 0.246 254 V C 2.888 179.030 176.094 0.080 0.000 1.049 254 V CA 2.342 64.684 62.300 0.071 0.000 1.024 254 V CB -1.388 30.463 31.823 0.047 0.000 0.648 254 V HN 0.977 nan 8.190 nan 0.000 0.447 255 N N 0.710 119.457 118.700 0.078 0.000 2.094 255 N HA -0.216 4.524 4.740 -0.001 0.000 0.191 255 N C 1.492 177.070 175.510 0.112 0.000 1.023 255 N CA 2.025 55.121 53.050 0.076 0.000 0.857 255 N CB -0.329 38.193 38.487 0.059 0.000 1.013 255 N HN 0.488 nan 8.380 nan 0.000 0.426 256 D N -0.189 120.311 120.400 0.166 0.000 2.144 256 D HA -0.075 4.565 4.640 -0.001 0.000 0.200 256 D C 1.955 178.422 176.300 0.278 0.000 0.978 256 D CA 0.792 54.958 54.000 0.276 0.000 0.833 256 D CB -0.131 40.925 40.800 0.427 0.000 0.961 256 D HN 0.448 nan 8.370 nan 0.000 0.470 257 I N 0.739 121.413 120.570 0.174 0.000 2.500 257 I HA -0.199 3.971 4.170 -0.001 0.000 0.252 257 I C 2.373 178.495 176.117 0.008 0.000 1.142 257 I CA 0.709 62.012 61.300 0.006 0.000 1.451 257 I CB -0.108 37.866 38.000 -0.044 0.000 1.093 257 I HN -0.066 nan 8.210 nan 0.000 0.430 258 Q N 0.876 120.706 119.800 0.049 0.000 2.079 258 Q HA -0.182 4.158 4.340 -0.001 0.000 0.200 258 Q C 2.155 178.203 176.000 0.080 0.000 0.974 258 Q CA 1.240 57.073 55.803 0.050 0.000 0.840 258 Q CB -0.072 28.699 28.738 0.055 0.000 0.898 258 Q HN 0.450 nan 8.270 nan 0.000 0.430 259 K N 0.862 121.326 120.400 0.107 0.000 2.032 259 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 259 K C 2.142 178.822 176.600 0.134 0.000 1.048 259 K CA 1.046 57.417 56.287 0.141 0.000 0.927 259 K CB -0.292 32.294 32.500 0.143 0.000 0.712 259 K HN 0.177 nan 8.250 nan 0.000 0.441 260 L N 1.068 122.351 121.223 0.099 0.000 1.990 260 L HA -0.246 4.094 4.340 -0.001 0.000 0.213 260 L C 2.261 179.132 176.870 0.000 0.000 1.072 260 L CA 1.342 56.207 54.840 0.042 0.000 0.755 260 L CB -0.246 41.766 42.059 -0.079 0.000 0.889 260 L HN 0.026 nan 8.230 nan 0.000 0.432 261 V N -0.120 119.785 119.914 -0.015 0.000 2.392 261 V HA -0.242 3.877 4.120 -0.001 0.000 0.249 261 V C 2.577 178.657 176.094 -0.023 0.000 1.059 261 V CA 1.857 64.139 62.300 -0.030 0.000 1.051 261 V CB -1.288 30.520 31.823 -0.025 0.000 0.658 261 V HN 0.666 nan 8.190 nan 0.000 0.455 262 G N -0.571 108.248 108.800 0.032 0.000 2.433 262 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.216 262 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.216 262 G C 1.636 176.400 174.900 -0.227 0.000 1.186 262 G CA 1.069 46.187 45.100 0.030 0.000 0.779 262 G HN 0.460 nan 8.290 nan 0.000 0.543 263 K N -0.253 120.082 120.400 -0.107 0.000 2.044 263 K HA 0.008 4.328 4.320 -0.001 0.000 0.210 263 K C 2.551 179.107 176.600 -0.074 0.000 1.049 263 K CA 1.098 57.282 56.287 -0.172 0.000 0.927 263 K CB -0.277 32.277 32.500 0.089 0.000 0.713 263 K HN 0.320 nan 8.250 nan 0.000 0.443 264 L N 0.351 121.536 121.223 -0.064 0.000 2.109 264 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 264 L C 2.259 179.064 176.870 -0.110 0.000 1.086 264 L CA 1.362 56.158 54.840 -0.073 0.000 0.760 264 L CB -0.581 41.435 42.059 -0.072 0.000 0.910 264 L HN 0.360 nan 8.230 nan 0.000 0.437 265 N N -0.105 118.519 118.700 -0.126 0.000 2.061 265 N HA -0.310 4.430 4.740 -0.001 0.000 0.193 265 N C 1.812 177.220 175.510 -0.170 0.000 1.030 265 N CA 1.896 54.866 53.050 -0.134 0.000 0.856 265 N CB -0.376 38.040 38.487 -0.119 0.000 1.023 265 N HN 0.417 nan 8.380 nan 0.000 0.424 266 W N 0.844 121.835 121.300 -0.516 0.000 2.409 266 W HA 0.151 4.810 4.660 -0.001 0.000 0.299 266 W C 2.233 178.620 176.519 -0.219 0.000 1.203 266 W CA 1.677 58.700 57.345 -0.537 0.000 1.298 266 W CB -0.699 28.028 29.460 -1.222 0.000 1.127 266 W HN 0.153 nan 8.180 nan 0.000 0.528 267 A N 0.031 122.563 122.820 -0.480 0.000 2.024 267 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 267 A C 2.069 179.493 177.584 -0.267 0.000 1.164 267 A CA 2.024 53.719 52.037 -0.569 0.000 0.643 267 A CB -1.439 17.391 19.000 -0.284 0.000 0.806 267 A HN 0.353 nan 8.150 nan 0.000 0.451 268 S N -0.815 114.757 115.700 -0.212 0.000 2.440 268 S HA -0.204 4.265 4.470 -0.001 0.000 0.238 268 S C 1.857 176.372 174.600 -0.143 0.000 1.010 268 S CA 1.700 59.820 58.200 -0.133 0.000 0.972 268 S CB -0.298 62.831 63.200 -0.119 0.000 0.774 268 S HN 0.744 nan 8.310 nan 0.000 0.501 269 Q N -0.682 118.989 119.800 -0.216 0.000 2.356 269 Q HA 0.310 4.649 4.340 -0.001 0.000 0.205 269 Q C 1.538 177.427 176.000 -0.185 0.000 0.901 269 Q CA 0.318 55.998 55.803 -0.204 0.000 0.938 269 Q CB 0.287 28.864 28.738 -0.269 0.000 1.081 269 Q HN 0.571 nan 8.270 nan 0.000 0.517 270 I N -1.291 119.150 120.570 -0.215 0.000 2.899 270 I HA -0.015 4.154 4.170 -0.001 0.000 0.257 270 I C -0.027 175.876 176.117 -0.357 0.000 1.115 270 I CA 0.319 61.436 61.300 -0.304 0.000 1.451 270 I CB 0.422 38.156 38.000 -0.443 0.000 1.251 270 I HN 0.018 nan 8.210 nan 0.000 0.456 271 Y N 2.477 122.675 120.300 -0.171 0.000 2.367 271 Y HA 0.331 4.881 4.550 -0.001 0.000 0.342 271 Y C -2.277 173.574 175.900 -0.080 0.000 0.979 271 Y CA -2.844 55.194 58.100 -0.104 0.000 1.161 271 Y CB 0.061 38.461 38.460 -0.100 0.000 1.155 271 Y HN -0.085 nan 8.280 nan 0.000 0.503 272 P HA 0.093 nan 4.420 nan 0.000 0.264 272 P C 0.821 178.158 177.300 0.063 0.000 1.193 272 P CA 1.108 64.232 63.100 0.040 0.000 0.763 272 P CB 0.702 32.431 31.700 0.048 0.000 0.810 273 G N 2.906 111.723 108.800 0.028 0.000 2.195 273 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.224 273 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.224 273 G C 0.211 175.112 174.900 0.001 0.000 0.990 273 G CA -0.605 44.507 45.100 0.019 0.000 0.639 273 G HN 0.458 nan 8.290 nan 0.000 0.514 274 I N 0.968 121.536 120.570 -0.003 0.000 2.752 274 I HA 0.299 4.468 4.170 -0.001 0.000 0.289 274 I C 0.636 176.728 176.117 -0.041 0.000 1.197 274 I CA 0.649 61.929 61.300 -0.033 0.000 1.432 274 I CB 1.007 38.977 38.000 -0.050 0.000 1.359 274 I HN 0.148 nan 8.210 nan 0.000 0.571 275 K N 4.334 124.706 120.400 -0.047 0.000 2.328 275 K HA 0.600 4.919 4.320 -0.001 0.000 0.246 275 K C -0.052 176.514 176.600 -0.058 0.000 0.955 275 K CA -0.521 55.738 56.287 -0.047 0.000 0.817 275 K CB 2.053 34.529 32.500 -0.039 0.000 1.208 275 K HN 0.278 nan 8.250 nan 0.000 0.432 276 V N 2.781 122.661 119.914 -0.057 0.000 3.359 276 V HA 0.027 4.146 4.120 -0.001 0.000 0.270 276 V C 1.569 177.628 176.094 -0.060 0.000 1.583 276 V CA 0.484 62.745 62.300 -0.064 0.000 1.019 276 V CB 0.149 31.935 31.823 -0.062 0.000 0.831 276 V HN 0.793 nan 8.190 nan 0.000 0.426 277 R N 0.758 121.228 120.500 -0.050 0.000 2.120 277 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 277 R C 1.863 178.136 176.300 -0.046 0.000 1.123 277 R CA 1.620 57.694 56.100 -0.043 0.000 0.975 277 R CB -0.308 29.971 30.300 -0.036 0.000 0.866 277 R HN 0.354 nan 8.270 nan 0.000 0.446 278 Q N 1.117 120.886 119.800 -0.052 0.000 2.046 278 Q HA -0.030 4.310 4.340 -0.001 0.000 0.200 278 Q C 2.325 178.283 176.000 -0.071 0.000 0.975 278 Q CA 1.327 57.096 55.803 -0.056 0.000 0.836 278 Q CB -0.313 28.391 28.738 -0.057 0.000 0.896 278 Q HN 0.410 nan 8.270 nan 0.000 0.428 279 L N -0.205 120.964 121.223 -0.089 0.000 2.017 279 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 279 L C 2.648 179.465 176.870 -0.088 0.000 1.073 279 L CA 1.033 55.803 54.840 -0.116 0.000 0.745 279 L CB -0.462 41.510 42.059 -0.145 0.000 0.894 279 L HN 0.231 nan 8.230 nan 0.000 0.432 280 C N -0.181 119.078 119.300 -0.067 0.000 2.403 280 C HA -0.200 4.259 4.460 -0.001 0.000 0.277 280 C C 2.692 177.658 174.990 -0.040 0.000 1.248 280 C CA 0.776 59.766 59.018 -0.048 0.000 1.762 280 C CB -0.883 26.834 27.740 -0.038 0.000 2.014 280 C HN 0.424 nan 8.230 nan 0.000 0.486 281 K N 0.430 120.805 120.400 -0.042 0.000 2.211 281 K HA -0.115 4.204 4.320 -0.001 0.000 0.204 281 K C 1.682 178.263 176.600 -0.033 0.000 1.047 281 K CA 1.078 57.345 56.287 -0.034 0.000 0.935 281 K CB -0.246 32.234 32.500 -0.034 0.000 0.728 281 K HN 0.559 nan 8.250 nan 0.000 0.452 282 L N 0.575 121.771 121.223 -0.045 0.000 2.156 282 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 282 L C 0.510 177.364 176.870 -0.027 0.000 1.095 282 L CA 0.236 55.051 54.840 -0.042 0.000 0.770 282 L CB -0.110 41.907 42.059 -0.069 0.000 0.914 282 L HN 0.083 nan 8.230 nan 0.000 0.439 283 L N 1.650 122.857 121.223 -0.027 0.000 2.404 283 L HA 0.151 4.491 4.340 -0.001 0.000 0.277 283 L C 0.155 177.019 176.870 -0.009 0.000 1.184 283 L CA 0.575 55.408 54.840 -0.013 0.000 1.013 283 L CB -0.656 41.396 42.059 -0.011 0.000 1.318 283 L HN 0.089 nan 8.230 nan 0.000 0.435 284 R N 1.772 122.268 120.500 -0.006 0.000 2.393 284 R HA 0.685 5.024 4.340 -0.001 0.000 0.315 284 R C 0.399 176.698 176.300 -0.000 0.000 0.952 284 R CA 0.448 56.545 56.100 -0.005 0.000 0.842 284 R CB 1.251 31.547 30.300 -0.006 0.000 1.163 284 R HN 0.708 nan 8.270 nan 0.000 0.450 285 G N 1.973 110.773 108.800 0.000 0.000 2.593 285 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.237 285 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.237 285 G C -0.689 174.214 174.900 0.005 0.000 1.312 285 G CA -0.094 45.007 45.100 0.002 0.000 0.896 285 G HN 1.048 nan 8.290 nan 0.000 0.574 286 T N -1.252 113.306 114.554 0.006 0.000 3.149 286 T HA 0.665 5.015 4.350 -0.001 0.000 0.373 286 T C 0.028 174.734 174.700 0.010 0.000 1.364 286 T CA -0.361 61.744 62.100 0.008 0.000 1.110 286 T CB 0.877 69.750 68.868 0.007 0.000 1.127 286 T HN 0.674 nan 8.240 nan 0.000 0.576 287 K N 1.832 122.239 120.400 0.012 0.000 2.095 287 K HA 0.699 5.018 4.320 -0.001 0.000 0.252 287 K C 0.561 177.171 176.600 0.016 0.000 0.977 287 K CA -0.953 55.343 56.287 0.014 0.000 0.900 287 K CB 1.482 33.992 32.500 0.016 0.000 1.060 287 K HN 0.716 nan 8.250 nan 0.000 0.449 288 A N 2.179 125.009 122.820 0.016 0.000 2.531 288 A HA -0.014 4.306 4.320 -0.001 0.000 0.236 288 A C 1.303 178.900 177.584 0.022 0.000 1.062 288 A CA 0.049 52.096 52.037 0.017 0.000 0.760 288 A CB -0.113 18.897 19.000 0.015 0.000 0.995 288 A HN 0.811 nan 8.150 nan 0.000 0.501 289 L N 1.728 122.964 121.223 0.022 0.000 2.131 289 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 289 L C 2.508 179.397 176.870 0.032 0.000 1.092 289 L CA 1.958 56.814 54.840 0.028 0.000 0.759 289 L CB -0.538 41.535 42.059 0.024 0.000 0.903 289 L HN 0.999 nan 8.230 nan 0.000 0.435 290 T N -3.976 110.593 114.554 0.026 0.000 3.144 290 T HA 0.003 4.353 4.350 -0.001 0.000 0.249 290 T C 0.593 175.310 174.700 0.029 0.000 1.089 290 T CA -0.348 61.767 62.100 0.025 0.000 0.989 290 T CB -0.122 68.755 68.868 0.016 0.000 0.992 290 T HN 0.236 nan 8.240 nan 0.000 0.540 291 E N 1.780 121.999 120.200 0.032 0.000 2.324 291 E HA 0.295 4.645 4.350 -0.001 0.000 0.271 291 E C -0.518 176.111 176.600 0.047 0.000 1.028 291 E CA -0.560 55.860 56.400 0.033 0.000 0.890 291 E CB 0.738 30.455 29.700 0.029 0.000 1.004 291 E HN 0.157 nan 8.360 nan 0.000 0.431 292 V N 6.242 126.184 119.914 0.046 0.000 2.686 292 V HA 0.190 4.310 4.120 -0.001 0.000 0.295 292 V C 0.488 176.623 176.094 0.069 0.000 1.055 292 V CA 0.081 62.420 62.300 0.064 0.000 1.050 292 V CB 0.655 32.507 31.823 0.048 0.000 0.984 292 V HN 0.624 nan 8.190 nan 0.000 0.482 293 I N 5.724 126.354 120.570 0.100 0.000 2.534 293 I HA 0.370 4.540 4.170 -0.001 0.000 0.288 293 I C -2.379 173.798 176.117 0.099 0.000 1.077 293 I CA -1.875 59.473 61.300 0.081 0.000 1.051 293 I CB 2.814 40.851 38.000 0.062 0.000 1.234 293 I HN 0.486 nan 8.210 nan 0.000 0.425 294 P HA 0.119 nan 4.420 nan 0.000 0.271 294 P C -0.953 176.372 177.300 0.042 0.000 1.216 294 P CA -0.280 62.861 63.100 0.068 0.000 0.771 294 P CB 0.498 32.223 31.700 0.043 0.000 0.864 295 L N 2.300 123.556 121.223 0.054 0.000 2.313 295 L HA 0.338 4.678 4.340 -0.001 0.000 0.282 295 L C 0.885 177.748 176.870 -0.011 0.000 1.092 295 L CA -0.322 54.510 54.840 -0.013 0.000 0.831 295 L CB -0.591 41.464 42.059 -0.007 0.000 1.159 295 L HN 0.377 nan 8.230 nan 0.000 0.442 296 T N -0.498 114.035 114.554 -0.034 0.000 2.828 296 T HA 0.223 4.572 4.350 -0.001 0.000 0.290 296 T C 1.104 175.790 174.700 -0.023 0.000 1.019 296 T CA -0.307 61.779 62.100 -0.023 0.000 1.031 296 T CB 1.313 70.164 68.868 -0.028 0.000 1.001 296 T HN 0.668 nan 8.240 nan 0.000 0.531 297 E N 0.386 120.578 120.200 -0.014 0.000 2.070 297 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 297 E C 2.077 178.665 176.600 -0.020 0.000 1.004 297 E CA 1.301 57.694 56.400 -0.012 0.000 0.805 297 E CB -0.051 29.644 29.700 -0.008 0.000 0.744 297 E HN 0.613 nan 8.360 nan 0.000 0.451 298 E N 0.070 120.255 120.200 -0.026 0.000 2.216 298 E HA -0.037 4.312 4.350 -0.001 0.000 0.192 298 E C 1.913 178.485 176.600 -0.046 0.000 0.988 298 E CA 0.795 57.176 56.400 -0.031 0.000 0.834 298 E CB 0.049 29.731 29.700 -0.030 0.000 0.772 298 E HN 0.282 nan 8.360 nan 0.000 0.479 299 A N 1.154 123.939 122.820 -0.059 0.000 1.874 299 A HA -0.136 4.183 4.320 -0.001 0.000 0.214 299 A C 1.929 179.458 177.584 -0.091 0.000 1.189 299 A CA 1.104 53.087 52.037 -0.091 0.000 0.615 299 A CB -0.406 18.520 19.000 -0.122 0.000 0.830 299 A HN 0.136 nan 8.150 nan 0.000 0.443 300 E N -0.552 119.609 120.200 -0.065 0.000 2.331 300 E HA -0.179 4.171 4.350 -0.001 0.000 0.199 300 E C 1.675 178.259 176.600 -0.027 0.000 1.008 300 E CA 0.982 57.360 56.400 -0.037 0.000 0.843 300 E CB -0.173 29.525 29.700 -0.003 0.000 0.761 300 E HN 0.500 nan 8.360 nan 0.000 0.507 301 L N 0.869 122.073 121.223 -0.032 0.000 2.102 301 L HA -0.052 4.287 4.340 -0.001 0.000 0.202 301 L C 1.835 178.686 176.870 -0.032 0.000 1.076 301 L CA 1.608 56.434 54.840 -0.025 0.000 0.761 301 L CB -0.120 41.926 42.059 -0.022 0.000 0.921 301 L HN -0.022 nan 8.230 nan 0.000 0.444 302 E N -0.333 119.840 120.200 -0.045 0.000 2.023 302 E HA -0.253 4.097 4.350 -0.001 0.000 0.196 302 E C 2.166 178.735 176.600 -0.053 0.000 1.003 302 E CA 1.362 57.731 56.400 -0.052 0.000 0.809 302 E CB -0.329 29.331 29.700 -0.066 0.000 0.755 302 E HN 0.292 nan 8.360 nan 0.000 0.449 303 L N 0.645 121.829 121.223 -0.065 0.000 2.058 303 L HA -0.338 4.001 4.340 -0.001 0.000 0.226 303 L C 2.446 179.302 176.870 -0.022 0.000 1.089 303 L CA 2.383 57.192 54.840 -0.052 0.000 0.799 303 L CB -1.353 40.678 42.059 -0.046 0.000 0.900 303 L HN 0.181 nan 8.230 nan 0.000 0.442 304 A N -1.123 121.689 122.820 -0.014 0.000 1.873 304 A HA -0.208 4.111 4.320 -0.001 0.000 0.215 304 A C 2.154 179.730 177.584 -0.013 0.000 1.186 304 A CA 1.534 53.569 52.037 -0.004 0.000 0.616 304 A CB -0.468 18.532 19.000 0.001 0.000 0.823 304 A HN 0.440 nan 8.150 nan 0.000 0.442 305 E N 0.205 120.393 120.200 -0.020 0.000 2.085 305 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 305 E C 1.811 178.392 176.600 -0.031 0.000 0.994 305 E CA 1.807 58.194 56.400 -0.022 0.000 0.801 305 E CB -0.270 29.417 29.700 -0.023 0.000 0.743 305 E HN 0.777 nan 8.360 nan 0.000 0.453 306 N N -0.450 118.224 118.700 -0.043 0.000 2.270 306 N HA -0.074 4.666 4.740 -0.001 0.000 0.181 306 N C 1.646 177.109 175.510 -0.078 0.000 1.016 306 N CA 0.595 53.605 53.050 -0.066 0.000 0.870 306 N CB 0.079 38.522 38.487 -0.073 0.000 0.979 306 N HN 0.021 nan 8.380 nan 0.000 0.431 307 R N 1.141 121.613 120.500 -0.047 0.000 2.073 307 R HA -0.104 4.236 4.340 -0.001 0.000 0.234 307 R C 1.754 178.030 176.300 -0.040 0.000 1.134 307 R CA 1.244 57.322 56.100 -0.037 0.000 0.952 307 R CB -0.255 30.041 30.300 -0.006 0.000 0.850 307 R HN 0.416 nan 8.270 nan 0.000 0.433 308 E N 0.303 120.488 120.200 -0.026 0.000 2.110 308 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 308 E C 1.935 178.524 176.600 -0.018 0.000 0.988 308 E CA 0.878 57.269 56.400 -0.014 0.000 0.804 308 E CB -0.003 29.693 29.700 -0.007 0.000 0.745 308 E HN 0.233 nan 8.360 nan 0.000 0.458 309 I N 0.603 121.151 120.570 -0.037 0.000 2.286 309 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 309 I C 2.173 178.231 176.117 -0.098 0.000 1.104 309 I CA 0.865 62.148 61.300 -0.029 0.000 1.397 309 I CB -0.883 37.098 38.000 -0.032 0.000 1.072 309 I HN 0.163 nan 8.210 nan 0.000 0.417 310 L N 0.920 122.013 121.223 -0.217 0.000 2.275 310 L HA -0.131 4.209 4.340 -0.001 0.000 0.215 310 L C 2.411 179.201 176.870 -0.133 0.000 1.119 310 L CA 1.452 56.066 54.840 -0.375 0.000 0.790 310 L CB -1.220 40.661 42.059 -0.298 0.000 0.919 310 L HN 0.304 nan 8.230 nan 0.000 0.443 311 K N -0.594 119.779 120.400 -0.045 0.000 2.148 311 K HA -0.084 4.236 4.320 -0.001 0.000 0.204 311 K C 0.493 177.126 176.600 0.055 0.000 1.050 311 K CA 0.726 57.021 56.287 0.013 0.000 0.942 311 K CB 0.344 32.851 32.500 0.013 0.000 0.724 311 K HN 0.217 nan 8.250 nan 0.000 0.446 312 E N 1.346 121.591 120.200 0.075 0.000 2.254 312 E HA 0.233 4.583 4.350 -0.001 0.000 0.261 312 E C -2.344 174.360 176.600 0.173 0.000 1.051 312 E CA -2.289 54.173 56.400 0.103 0.000 0.902 312 E CB 0.725 30.472 29.700 0.080 0.000 1.168 312 E HN 0.187 nan 8.360 nan 0.000 0.423 313 P HA 0.041 nan 4.420 nan 0.000 0.272 313 P C -0.145 177.199 177.300 0.075 0.000 1.230 313 P CA -0.246 62.915 63.100 0.102 0.000 0.788 313 P CB 0.444 32.175 31.700 0.053 0.000 0.949 314 V N 2.897 122.775 119.914 -0.060 0.000 2.450 314 V HA -0.069 4.050 4.120 -0.001 0.000 0.281 314 V C 1.025 177.058 176.094 -0.100 0.000 1.019 314 V CA 0.183 62.337 62.300 -0.242 0.000 1.062 314 V CB -1.314 30.252 31.823 -0.428 0.000 0.979 314 V HN 0.588 nan 8.190 nan 0.000 0.477 315 H N 4.291 123.282 119.070 -0.131 0.000 3.026 315 H HA 0.425 4.981 4.556 -0.001 0.000 0.289 315 H C 1.008 176.270 175.328 -0.110 0.000 1.022 315 H CA 0.465 56.461 56.048 -0.088 0.000 1.477 315 H CB 0.301 30.050 29.762 -0.021 0.000 1.510 315 H HN 0.906 nan 8.280 nan 0.000 0.535 316 G N 3.394 112.079 108.800 -0.193 0.000 2.192 316 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.193 316 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.193 316 G C -0.511 174.284 174.900 -0.176 0.000 0.999 316 G CA 0.034 45.002 45.100 -0.220 0.000 0.659 316 G HN 0.658 nan 8.290 nan 0.000 0.503 317 V N 1.080 120.774 119.914 -0.366 0.000 2.427 317 V HA 0.776 4.895 4.120 -0.001 0.000 0.286 317 V C -0.318 175.440 176.094 -0.559 0.000 1.034 317 V CA -0.555 61.569 62.300 -0.294 0.000 0.893 317 V CB 1.107 32.808 31.823 -0.203 0.000 0.982 317 V HN 0.264 nan 8.190 nan 0.000 0.452 318 Y N 2.415 122.742 120.300 0.044 0.000 2.524 318 Y HA 0.436 4.986 4.550 -0.001 0.000 0.347 318 Y C -0.486 175.476 175.900 0.102 0.000 1.005 318 Y CA -1.006 57.147 58.100 0.089 0.000 1.025 318 Y CB 1.741 40.236 38.460 0.059 0.000 1.275 318 Y HN 0.622 nan 8.280 nan 0.000 0.460 319 Y N 2.902 123.313 120.300 0.184 0.000 2.465 319 Y HA 0.214 4.764 4.550 -0.001 0.000 0.331 319 Y C -0.382 175.543 175.900 0.042 0.000 1.102 319 Y CA -0.507 57.617 58.100 0.040 0.000 1.358 319 Y CB 0.432 38.958 38.460 0.109 0.000 1.213 319 Y HN 0.546 nan 8.280 nan 0.000 0.525 320 D N 8.592 128.640 120.400 -0.586 0.000 2.414 320 D HA 0.318 4.957 4.640 -0.001 0.000 0.232 320 D C -2.225 173.535 176.300 -0.900 0.000 1.070 320 D CA -2.699 50.968 54.000 -0.556 0.000 0.839 320 D CB 1.976 42.616 40.800 -0.266 0.000 1.079 320 D HN 0.311 nan 8.370 nan 0.000 0.521 321 P HA -0.124 nan 4.420 nan 0.000 0.220 321 P C 0.998 178.138 177.300 -0.267 0.000 1.144 321 P CA 1.023 63.810 63.100 -0.522 0.000 0.800 321 P CB 0.220 31.803 31.700 -0.195 0.000 0.772 322 S N -3.030 112.528 115.700 -0.237 0.000 2.548 322 S HA 0.135 4.604 4.470 -0.001 0.000 0.215 322 S C 0.784 175.307 174.600 -0.129 0.000 0.976 322 S CA -0.017 58.098 58.200 -0.141 0.000 0.908 322 S CB -0.299 62.832 63.200 -0.114 0.000 0.781 322 S HN 0.028 nan 8.310 nan 0.000 0.519 323 K N 1.661 121.955 120.400 -0.177 0.000 2.156 323 K HA 0.364 4.684 4.320 -0.001 0.000 0.254 323 K C -1.119 175.415 176.600 -0.111 0.000 0.950 323 K CA -0.792 55.416 56.287 -0.132 0.000 0.849 323 K CB 0.817 33.233 32.500 -0.139 0.000 1.100 323 K HN 0.144 nan 8.250 nan 0.000 0.434 324 D N 1.984 122.333 120.400 -0.085 0.000 2.399 324 D HA 0.055 4.694 4.640 -0.001 0.000 0.241 324 D C 0.018 176.228 176.300 -0.150 0.000 1.133 324 D CA 0.225 54.171 54.000 -0.089 0.000 0.890 324 D CB 0.669 41.422 40.800 -0.079 0.000 1.201 324 D HN 0.204 nan 8.370 nan 0.000 0.432 325 L N 2.298 123.404 121.223 -0.195 0.000 2.326 325 L HA 0.385 4.724 4.340 -0.001 0.000 0.278 325 L C 0.334 176.970 176.870 -0.391 0.000 1.092 325 L CA -0.385 54.255 54.840 -0.334 0.000 0.810 325 L CB 0.717 42.532 42.059 -0.406 0.000 1.153 325 L HN 0.152 nan 8.230 nan 0.000 0.439 326 I N 2.240 122.485 120.570 -0.541 0.000 2.569 326 I HA 0.651 4.821 4.170 -0.001 0.000 0.296 326 I C -0.292 175.346 176.117 -0.797 0.000 1.028 326 I CA -0.567 60.327 61.300 -0.677 0.000 1.082 326 I CB 2.116 39.610 38.000 -0.843 0.000 1.264 326 I HN 0.618 nan 8.210 nan 0.000 0.429 327 A N 5.072 127.485 122.820 -0.678 0.000 2.359 327 A HA 0.631 4.950 4.320 -0.001 0.000 0.303 327 A C -0.931 176.516 177.584 -0.229 0.000 1.066 327 A CA -0.520 51.208 52.037 -0.514 0.000 0.730 327 A CB 1.187 19.683 19.000 -0.840 0.000 1.211 327 A HN 0.733 nan 8.150 nan 0.000 0.439 328 E N 1.557 121.755 120.200 -0.004 0.000 2.179 328 E HA 0.617 4.966 4.350 -0.001 0.000 0.275 328 E C -1.172 175.532 176.600 0.174 0.000 0.945 328 E CA -0.437 56.036 56.400 0.121 0.000 0.792 328 E CB 1.911 31.741 29.700 0.215 0.000 1.125 328 E HN 0.629 nan 8.360 nan 0.000 0.397 329 I N 2.737 123.419 120.570 0.185 0.000 2.465 329 I HA 0.215 4.384 4.170 -0.001 0.000 0.291 329 I C -0.793 175.466 176.117 0.237 0.000 1.014 329 I CA -0.856 60.592 61.300 0.246 0.000 1.093 329 I CB 1.862 40.008 38.000 0.244 0.000 1.267 329 I HN 0.331 nan 8.210 nan 0.000 0.431 330 Q N 4.712 124.655 119.800 0.238 0.000 2.312 330 Q HA 0.388 4.728 4.340 -0.001 0.000 0.263 330 Q C -0.625 175.453 176.000 0.130 0.000 0.995 330 Q CA -0.760 55.139 55.803 0.160 0.000 0.853 330 Q CB 2.160 30.949 28.738 0.085 0.000 1.300 330 Q HN 0.324 nan 8.270 nan 0.000 0.448 331 K N 1.837 122.204 120.400 -0.055 0.000 2.349 331 K HA 0.061 4.380 4.320 -0.001 0.000 0.288 331 K C 0.011 176.360 176.600 -0.418 0.000 1.058 331 K CA -0.008 55.930 56.287 -0.582 0.000 0.953 331 K CB 0.623 32.792 32.500 -0.552 0.000 0.997 331 K HN 0.534 nan 8.250 nan 0.000 0.477 332 Q N 2.380 121.883 119.800 -0.495 0.000 2.282 332 Q HA 0.143 4.483 4.340 -0.001 0.000 0.206 332 Q C 0.432 176.258 176.000 -0.291 0.000 0.878 332 Q CA 0.486 56.117 55.803 -0.287 0.000 0.944 332 Q CB 0.937 29.565 28.738 -0.183 0.000 1.100 332 Q HN 1.015 nan 8.270 nan 0.000 0.509 333 G N 1.678 110.232 108.800 -0.410 0.000 2.758 333 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.686 333 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.686 333 G C -0.145 174.621 174.900 -0.223 0.000 1.389 333 G CA 0.125 45.056 45.100 -0.282 0.000 0.845 333 G HN 0.272 nan 8.290 nan 0.000 0.572 334 Q N -1.245 118.469 119.800 -0.144 0.000 2.481 334 Q HA -0.116 4.223 4.340 -0.001 0.000 0.258 334 Q C 1.613 177.566 176.000 -0.077 0.000 0.961 334 Q CA 2.686 58.434 55.803 -0.091 0.000 1.121 334 Q CB -1.409 27.280 28.738 -0.082 0.000 1.503 334 Q HN 3.000 nan 8.270 nan 0.000 0.544 335 G N -1.247 107.499 108.800 -0.091 0.000 2.141 335 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.242 335 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.242 335 G C -0.277 174.648 174.900 0.041 0.000 0.982 335 G CA 0.397 45.519 45.100 0.038 0.000 0.662 335 G HN 0.402 nan 8.290 nan 0.000 0.527 336 Q N -1.109 118.592 119.800 -0.164 0.000 2.235 336 Q HA 0.668 5.008 4.340 -0.001 0.000 0.256 336 Q C -0.822 175.021 176.000 -0.262 0.000 0.951 336 Q CA -0.297 55.462 55.803 -0.073 0.000 0.890 336 Q CB 1.578 30.273 28.738 -0.071 0.000 1.279 336 Q HN 0.385 nan 8.270 nan 0.000 0.444 337 W N 0.608 121.975 121.300 0.112 0.000 3.097 337 W HA 0.338 4.997 4.660 -0.001 0.000 0.335 337 W C -0.330 176.303 176.519 0.191 0.000 1.114 337 W CA -0.545 56.901 57.345 0.169 0.000 1.231 337 W CB 1.560 31.176 29.460 0.261 0.000 1.388 337 W HN 0.461 nan 8.180 nan 0.000 0.485 338 T N -0.032 114.711 114.554 0.316 0.000 2.925 338 T HA 0.847 5.196 4.350 -0.001 0.000 0.285 338 T C -1.072 173.753 174.700 0.208 0.000 1.021 338 T CA -0.654 61.547 62.100 0.169 0.000 1.042 338 T CB 1.833 70.727 68.868 0.044 0.000 1.037 338 T HN 0.477 nan 8.240 nan 0.000 0.481 339 Y N -1.064 119.231 120.300 -0.009 0.000 2.609 339 Y HA 0.689 5.239 4.550 -0.001 0.000 0.336 339 Y C -1.447 174.385 175.900 -0.115 0.000 1.129 339 Y CA -1.372 56.705 58.100 -0.039 0.000 1.040 339 Y CB 1.458 39.949 38.460 0.053 0.000 1.310 339 Y HN 0.702 nan 8.280 nan 0.000 0.460 340 Q N 3.284 123.125 119.800 0.069 0.000 2.397 340 Q HA 0.627 4.966 4.340 -0.001 0.000 0.275 340 Q C -1.373 174.734 176.000 0.179 0.000 1.090 340 Q CA -0.828 55.010 55.803 0.059 0.000 0.809 340 Q CB 3.259 32.001 28.738 0.008 0.000 1.362 340 Q HN 0.886 nan 8.270 nan 0.000 0.431 341 I N 2.776 123.441 120.570 0.159 0.000 2.406 341 I HA 0.541 4.710 4.170 -0.001 0.000 0.290 341 I C -1.013 175.118 176.117 0.023 0.000 0.999 341 I CA -1.023 60.272 61.300 -0.008 0.000 1.124 341 I CB 0.997 39.027 38.000 0.050 0.000 1.289 341 I HN 0.667 nan 8.210 nan 0.000 0.441 342 Y N 2.868 123.087 120.300 -0.134 0.000 2.670 342 Y HA 0.456 5.005 4.550 -0.001 0.000 0.334 342 Y C -0.213 175.606 175.900 -0.136 0.000 1.185 342 Y CA -0.913 57.117 58.100 -0.115 0.000 1.053 342 Y CB 1.113 39.543 38.460 -0.050 0.000 1.298 342 Y HN 0.428 nan 8.280 nan 0.000 0.459 343 Q N -0.101 119.762 119.800 0.105 0.000 2.442 343 Q HA 0.231 4.571 4.340 -0.001 0.000 0.228 343 Q C -0.617 175.488 176.000 0.174 0.000 0.902 343 Q CA 0.271 56.091 55.803 0.030 0.000 0.933 343 Q CB 0.916 29.627 28.738 -0.045 0.000 1.071 343 Q HN 0.598 nan 8.270 nan 0.000 0.562 344 E N 1.665 121.992 120.200 0.212 0.000 2.183 344 E HA 0.342 4.691 4.350 -0.001 0.000 0.271 344 E C -2.596 174.084 176.600 0.133 0.000 0.919 344 E CA -2.454 54.050 56.400 0.174 0.000 0.781 344 E CB 1.415 31.157 29.700 0.070 0.000 1.140 344 E HN -0.078 nan 8.360 nan 0.000 0.402 345 P HA -0.051 nan 4.420 nan 0.000 0.262 345 P C -0.267 177.085 177.300 0.086 0.000 1.182 345 P CA 0.580 63.540 63.100 -0.233 0.000 0.761 345 P CB -0.015 31.761 31.700 0.127 0.000 0.795 346 F N -0.164 119.531 119.950 -0.424 0.000 2.619 346 F HA -0.257 4.269 4.527 -0.001 0.000 0.425 346 F C 0.670 176.352 175.800 -0.197 0.000 0.575 346 F CA 0.881 58.753 58.000 -0.213 0.000 1.289 346 F CB -1.424 37.472 39.000 -0.174 0.000 1.859 346 F HN 0.315 nan 8.300 nan 0.000 0.280 347 K N 1.695 122.077 120.400 -0.030 0.000 2.265 347 K HA 0.247 4.567 4.320 -0.001 0.000 0.242 347 K C -0.437 176.162 176.600 -0.001 0.000 1.137 347 K CA -0.138 56.124 56.287 -0.042 0.000 1.082 347 K CB -0.050 32.442 32.500 -0.014 0.000 1.731 347 K HN 0.254 nan 8.250 nan 0.000 0.392 348 N N 2.322 121.005 118.700 -0.029 0.000 2.442 348 N HA 0.040 4.780 4.740 -0.001 0.000 0.265 348 N C 0.750 176.290 175.510 0.051 0.000 1.138 348 N CA -0.224 52.859 53.050 0.055 0.000 0.956 348 N CB 0.797 39.323 38.487 0.065 0.000 1.067 348 N HN 0.279 nan 8.380 nan 0.000 0.474 349 L N 1.859 123.142 121.223 0.100 0.000 2.179 349 L HA 0.055 4.394 4.340 -0.001 0.000 0.208 349 L C 0.892 177.901 176.870 0.232 0.000 1.096 349 L CA 0.921 55.858 54.840 0.161 0.000 0.779 349 L CB -0.062 42.093 42.059 0.159 0.000 0.922 349 L HN 0.534 nan 8.230 nan 0.000 0.443 350 K N -0.086 120.445 120.400 0.218 0.000 2.557 350 K HA 0.311 4.630 4.320 -0.001 0.000 0.257 350 K C -1.177 175.484 176.600 0.101 0.000 0.933 350 K CA -0.404 56.001 56.287 0.197 0.000 0.820 350 K CB 1.991 34.671 32.500 0.301 0.000 1.330 350 K HN -0.039 nan 8.250 nan 0.000 0.432 351 T N -0.433 114.123 114.554 0.003 0.000 2.916 351 T HA 0.919 5.269 4.350 -0.001 0.000 0.292 351 T C 0.013 174.493 174.700 -0.366 0.000 1.055 351 T CA -0.599 61.384 62.100 -0.195 0.000 1.009 351 T CB 1.997 70.820 68.868 -0.074 0.000 1.118 351 T HN 0.714 nan 8.240 nan 0.000 0.497 352 G N 0.669 108.974 108.800 -0.825 0.000 2.550 352 G HA2 0.661 4.621 3.960 -0.001 0.000 0.293 352 G HA3 0.661 4.621 3.960 -0.001 0.000 0.293 352 G C -1.921 172.622 174.900 -0.594 0.000 1.402 352 G CA -1.156 43.527 45.100 -0.694 0.000 0.784 352 G HN 0.999 nan 8.290 nan 0.000 0.482 353 K N -1.694 118.657 120.400 -0.081 0.000 2.439 353 K HA 0.847 5.166 4.320 -0.001 0.000 0.260 353 K C -1.698 175.136 176.600 0.391 0.000 1.032 353 K CA -1.182 55.207 56.287 0.171 0.000 0.882 353 K CB 2.557 35.120 32.500 0.105 0.000 1.420 353 K HN 0.943 nan 8.250 nan 0.000 0.455 354 Y N -0.309 120.149 120.300 0.263 0.000 2.482 354 Y HA 0.644 5.194 4.550 -0.001 0.000 0.334 354 Y C -2.178 173.861 175.900 0.232 0.000 1.091 354 Y CA -0.581 57.645 58.100 0.210 0.000 1.027 354 Y CB 1.888 40.450 38.460 0.170 0.000 1.306 354 Y HN 0.998 nan 8.280 nan 0.000 0.446 355 A N 5.885 128.293 122.820 -0.687 0.000 2.469 355 A HA 0.854 5.174 4.320 -0.001 0.000 0.299 355 A C -0.347 176.923 177.584 -0.524 0.000 1.098 355 A CA -0.517 51.264 52.037 -0.427 0.000 0.737 355 A CB 1.602 20.511 19.000 -0.152 0.000 1.312 355 A HN 1.226 nan 8.150 nan 0.000 0.414 363 N N 1.646 120.321 118.700 -0.041 0.000 2.469 363 N HA 0.313 5.052 4.740 -0.001 0.000 0.253 363 N C 0.109 175.594 175.510 -0.041 0.000 0.970 363 N CA -0.027 52.969 53.050 -0.090 0.000 0.940 363 N CB 1.306 39.672 38.487 -0.203 0.000 1.128 363 N HN 0.424 nan 8.380 nan 0.000 0.503 364 D N 2.700 123.135 120.400 0.058 0.000 2.154 364 D HA -0.175 4.464 4.640 -0.001 0.000 0.190 364 D C 1.670 178.025 176.300 0.093 0.000 1.003 364 D CA 1.421 55.555 54.000 0.222 0.000 0.849 364 D CB 0.232 41.174 40.800 0.236 0.000 0.942 364 D HN 0.375 nan 8.370 nan 0.000 0.446 365 V N 0.421 120.334 119.914 -0.002 0.000 2.548 365 V HA -0.177 3.943 4.120 -0.001 0.000 0.249 365 V C 2.368 178.354 176.094 -0.179 0.000 1.055 365 V CA 1.384 63.698 62.300 0.024 0.000 1.065 365 V CB -0.371 31.515 31.823 0.105 0.000 0.681 365 V HN 0.180 nan 8.190 nan 0.000 0.462 366 K N 0.058 120.144 120.400 -0.523 0.000 2.057 366 K HA -0.235 4.085 4.320 -0.001 0.000 0.207 366 K C 2.253 178.654 176.600 -0.332 0.000 1.049 366 K CA 1.697 57.511 56.287 -0.788 0.000 0.931 366 K CB -0.105 31.835 32.500 -0.933 0.000 0.714 366 K HN 0.473 nan 8.250 nan 0.000 0.440 367 Q N 0.432 120.093 119.800 -0.232 0.000 2.124 367 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 367 Q C 2.151 177.826 176.000 -0.541 0.000 0.977 367 Q CA 1.233 56.911 55.803 -0.209 0.000 0.850 367 Q CB -0.009 28.714 28.738 -0.024 0.000 0.901 367 Q HN 0.351 nan 8.270 nan 0.000 0.429 368 L N 0.061 120.908 121.223 -0.628 0.000 2.056 368 L HA -0.189 4.151 4.340 -0.001 0.000 0.207 368 L C 2.050 178.804 176.870 -0.193 0.000 1.078 368 L CA 1.450 55.936 54.840 -0.590 0.000 0.749 368 L CB -0.450 41.447 42.059 -0.269 0.000 0.901 368 L HN 0.315 nan 8.230 nan 0.000 0.433 369 T N -0.379 114.205 114.554 0.050 0.000 2.720 369 T HA -0.214 4.136 4.350 -0.001 0.000 0.268 369 T C 1.629 176.316 174.700 -0.022 0.000 1.037 369 T CA 1.554 63.795 62.100 0.236 0.000 1.144 369 T CB -0.105 68.927 68.868 0.275 0.000 0.864 369 T HN 0.436 nan 8.240 nan 0.000 0.444 370 E N 0.785 120.866 120.200 -0.200 0.000 2.106 370 E HA 0.003 4.353 4.350 -0.001 0.000 0.192 370 E C 2.536 178.780 176.600 -0.592 0.000 0.984 370 E CA 0.861 57.062 56.400 -0.332 0.000 0.806 370 E CB -0.158 29.396 29.700 -0.244 0.000 0.750 370 E HN 0.465 nan 8.360 nan 0.000 0.458 371 A N 1.003 123.346 122.820 -0.794 0.000 1.898 371 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 371 A C 2.493 179.772 177.584 -0.509 0.000 1.181 371 A CA 0.910 52.399 52.037 -0.914 0.000 0.620 371 A CB -0.586 17.959 19.000 -0.758 0.000 0.819 371 A HN 0.097 nan 8.150 nan 0.000 0.442 372 V N -0.091 119.580 119.914 -0.406 0.000 2.287 372 V HA -0.354 3.765 4.120 -0.001 0.000 0.248 372 V C 2.676 178.654 176.094 -0.193 0.000 1.053 372 V CA 2.427 64.444 62.300 -0.472 0.000 1.027 372 V CB -0.919 30.623 31.823 -0.469 0.000 0.646 372 V HN 0.647 nan 8.190 nan 0.000 0.447 373 Q N -0.311 119.410 119.800 -0.132 0.000 2.046 373 Q HA -0.239 4.100 4.340 -0.001 0.000 0.200 373 Q C 2.396 178.445 176.000 0.082 0.000 0.975 373 Q CA 1.992 57.819 55.803 0.041 0.000 0.836 373 Q CB -0.262 28.323 28.738 -0.255 0.000 0.896 373 Q HN 0.622 nan 8.270 nan 0.000 0.428 374 K N 0.883 121.211 120.400 -0.120 0.000 2.020 374 K HA -0.212 4.107 4.320 -0.001 0.000 0.212 374 K C 1.898 178.421 176.600 -0.129 0.000 1.050 374 K CA 1.644 57.861 56.287 -0.117 0.000 0.929 374 K CB -0.219 32.133 32.500 -0.246 0.000 0.714 374 K HN 0.146 nan 8.250 nan 0.000 0.443 375 I N 1.000 121.443 120.570 -0.211 0.000 2.286 375 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 375 I C 2.224 178.318 176.117 -0.037 0.000 1.115 375 I CA 1.478 62.639 61.300 -0.231 0.000 1.392 375 I CB -0.341 37.486 38.000 -0.288 0.000 1.065 375 I HN 0.292 nan 8.210 nan 0.000 0.418 376 T N -0.099 114.511 114.554 0.092 0.000 2.746 376 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 376 T C 1.922 176.531 174.700 -0.153 0.000 1.039 376 T CA 2.007 64.075 62.100 -0.054 0.000 1.142 376 T CB -0.390 68.341 68.868 -0.230 0.000 0.866 376 T HN 0.376 nan 8.240 nan 0.000 0.444 377 T N 2.186 116.772 114.554 0.053 0.000 2.652 377 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 377 T C 1.939 176.694 174.700 0.090 0.000 1.039 377 T CA 1.479 63.704 62.100 0.209 0.000 1.153 377 T CB -0.380 68.725 68.868 0.394 0.000 0.863 377 T HN 0.536 nan 8.240 nan 0.000 0.428 378 E N 0.737 120.911 120.200 -0.043 0.000 2.085 378 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 378 E C 2.485 179.011 176.600 -0.122 0.000 0.994 378 E CA 1.275 57.572 56.400 -0.173 0.000 0.801 378 E CB -0.207 29.154 29.700 -0.565 0.000 0.743 378 E HN 0.354 nan 8.360 nan 0.000 0.453 379 S N 0.386 116.025 115.700 -0.101 0.000 2.368 379 S HA -0.143 4.327 4.470 -0.001 0.000 0.225 379 S C 1.988 176.509 174.600 -0.132 0.000 1.030 379 S CA 0.867 59.067 58.200 -0.000 0.000 0.999 379 S CB -0.192 63.032 63.200 0.040 0.000 0.844 379 S HN 0.180 nan 8.310 nan 0.000 0.459 380 I N 0.998 121.405 120.570 -0.271 0.000 2.208 380 I HA -0.137 4.032 4.170 -0.001 0.000 0.245 380 I C 2.294 178.200 176.117 -0.352 0.000 1.097 380 I CA 1.017 62.052 61.300 -0.441 0.000 1.363 380 I CB -0.339 37.307 38.000 -0.590 0.000 1.051 380 I HN 0.201 nan 8.210 nan 0.000 0.413 381 V N 0.842 120.609 119.914 -0.245 0.000 2.427 381 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 381 V C 2.164 178.167 176.094 -0.151 0.000 1.051 381 V CA 1.783 63.982 62.300 -0.168 0.000 1.048 381 V CB -0.260 31.598 31.823 0.059 0.000 0.666 381 V HN 0.334 nan 8.190 nan 0.000 0.456 382 I N -1.913 118.445 120.570 -0.353 0.000 2.339 382 I HA -0.113 4.057 4.170 -0.001 0.000 0.245 382 I C 2.011 177.584 176.117 -0.906 0.000 1.096 382 I CA 1.338 62.219 61.300 -0.697 0.000 1.408 382 I CB -0.156 37.063 38.000 -1.302 0.000 1.092 382 I HN 0.373 nan 8.210 nan 0.000 0.423 383 W N 0.183 121.110 121.300 -0.621 0.000 2.868 383 W HA 0.377 5.037 4.660 -0.001 0.000 0.320 383 W C 1.258 177.128 176.519 -1.081 0.000 1.076 383 W CA 0.563 57.356 57.345 -0.920 0.000 1.576 383 W CB -0.154 28.757 29.460 -0.915 0.000 1.030 383 W HN 0.271 nan 8.180 nan 0.000 0.558 384 G N 2.364 110.688 108.800 -0.794 0.000 2.198 384 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.257 384 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.257 384 G C -0.063 174.767 174.900 -0.115 0.000 1.042 384 G CA 0.635 45.531 45.100 -0.339 0.000 0.791 384 G HN 0.214 nan 8.290 nan 0.000 0.502 385 K N -0.272 120.002 120.400 -0.210 0.000 2.546 385 K HA 0.594 4.914 4.320 -0.001 0.000 0.264 385 K C 0.041 176.531 176.600 -0.184 0.000 0.937 385 K CA -0.199 56.044 56.287 -0.074 0.000 0.833 385 K CB 1.573 34.089 32.500 0.027 0.000 1.378 385 K HN 0.312 nan 8.250 nan 0.000 0.432 386 T N 0.417 114.895 114.554 -0.126 0.000 2.837 386 T HA 0.526 4.875 4.350 -0.001 0.000 0.285 386 T C -2.355 172.262 174.700 -0.140 0.000 0.984 386 T CA -1.755 60.248 62.100 -0.162 0.000 1.049 386 T CB 1.255 70.043 68.868 -0.134 0.000 0.947 386 T HN 0.255 nan 8.240 nan 0.000 0.472 387 P HA 0.258 nan 4.420 nan 0.000 0.277 387 P C -0.580 176.504 177.300 -0.360 0.000 1.240 387 P CA -0.719 62.132 63.100 -0.415 0.000 0.798 387 P CB 0.670 31.944 31.700 -0.710 0.000 0.979 388 K N 2.722 122.935 120.400 -0.312 0.000 2.312 388 K HA 0.252 4.571 4.320 -0.001 0.000 0.287 388 K C -0.813 175.621 176.600 -0.276 0.000 1.062 388 K CA -0.411 55.763 56.287 -0.189 0.000 0.934 388 K CB -0.427 31.986 32.500 -0.145 0.000 1.027 388 K HN 0.334 nan 8.250 nan 0.000 0.478 389 F N 2.980 122.867 119.950 -0.105 0.000 2.394 389 F HA 0.278 4.804 4.527 -0.001 0.000 0.340 389 F C 0.924 176.622 175.800 -0.169 0.000 1.105 389 F CA -0.276 57.648 58.000 -0.126 0.000 1.124 389 F CB 1.112 40.053 39.000 -0.099 0.000 1.145 389 F HN 0.175 nan 8.300 nan 0.000 0.505 390 K N 4.973 125.386 120.400 0.022 0.000 2.281 390 K HA 0.468 4.788 4.320 -0.001 0.000 0.272 390 K C -1.123 175.453 176.600 -0.040 0.000 1.048 390 K CA -0.328 55.941 56.287 -0.031 0.000 0.898 390 K CB 1.016 33.529 32.500 0.023 0.000 1.128 390 K HN 0.497 nan 8.250 nan 0.000 0.460 391 L N 5.423 126.536 121.223 -0.184 0.000 2.272 391 L HA 0.331 4.670 4.340 -0.001 0.000 0.289 391 L C -1.895 174.964 176.870 -0.019 0.000 1.032 391 L CA -2.147 52.568 54.840 -0.209 0.000 0.810 391 L CB 1.312 43.009 42.059 -0.604 0.000 1.205 391 L HN 0.378 nan 8.230 nan 0.000 0.422 392 P HA 0.214 nan 4.420 nan 0.000 0.230 392 P C -0.506 176.880 177.300 0.143 0.000 1.791 392 P CA 0.484 63.656 63.100 0.120 0.000 1.020 392 P CB 0.467 32.260 31.700 0.155 0.000 1.977 393 I N -0.737 119.922 120.570 0.148 0.000 3.149 393 I HA 0.261 4.431 4.170 -0.001 0.000 0.310 393 I C -1.232 174.948 176.117 0.105 0.000 1.343 393 I CA -1.310 60.081 61.300 0.152 0.000 0.955 393 I CB 3.073 41.192 38.000 0.199 0.000 1.309 393 I HN -0.110 nan 8.210 nan 0.000 0.478 394 Q N 3.548 123.369 119.800 0.035 0.000 2.267 394 Q HA 0.170 4.510 4.340 -0.001 0.000 0.255 394 Q C 0.665 176.471 176.000 -0.324 0.000 0.923 394 Q CA -0.215 55.538 55.803 -0.083 0.000 0.925 394 Q CB 1.716 30.439 28.738 -0.024 0.000 1.195 394 Q HN 0.610 nan 8.270 nan 0.000 0.417 395 K N 3.350 123.327 120.400 -0.704 0.000 2.077 395 K HA -0.301 4.018 4.320 -0.001 0.000 0.213 395 K C 0.988 177.272 176.600 -0.528 0.000 1.051 395 K CA 2.511 58.016 56.287 -1.302 0.000 0.929 395 K CB 0.186 32.192 32.500 -0.823 0.000 0.715 395 K HN 0.662 nan 8.250 nan 0.000 0.451 396 E N -0.131 119.916 120.200 -0.255 0.000 2.051 396 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 396 E C 2.075 178.655 176.600 -0.033 0.000 0.991 396 E CA 1.946 58.278 56.400 -0.113 0.000 0.799 396 E CB -0.473 29.190 29.700 -0.061 0.000 0.748 396 E HN 0.372 nan 8.360 nan 0.000 0.449 397 T N 0.681 115.257 114.554 0.037 0.000 2.708 397 T HA -0.190 4.160 4.350 -0.001 0.000 0.266 397 T C 1.338 176.212 174.700 0.291 0.000 1.037 397 T CA 1.248 63.471 62.100 0.206 0.000 1.146 397 T CB -0.456 68.529 68.868 0.194 0.000 0.865 397 T HN 0.403 nan 8.240 nan 0.000 0.435 398 W N 2.182 123.482 121.300 0.001 0.000 2.355 398 W HA -0.138 4.521 4.660 -0.000 0.000 0.309 398 W C 1.809 178.410 176.519 0.137 0.000 1.206 398 W CA 1.396 58.766 57.345 0.042 0.000 1.284 398 W CB -0.195 29.217 29.460 -0.080 0.000 1.145 398 W HN 0.415 nan 8.180 nan 0.000 0.502 399 E N -0.415 119.827 120.200 0.070 0.000 2.150 399 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 399 E C 2.057 178.483 176.600 -0.289 0.000 0.985 399 E CA 1.902 58.288 56.400 -0.023 0.000 0.814 399 E CB -0.366 29.301 29.700 -0.056 0.000 0.752 399 E HN 0.143 nan 8.360 nan 0.000 0.466 400 T N -0.258 114.108 114.554 -0.313 0.000 2.788 400 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 400 T C 1.033 175.202 174.700 -0.885 0.000 1.044 400 T CA 1.244 62.953 62.100 -0.651 0.000 1.139 400 T CB -0.162 68.236 68.868 -0.783 0.000 0.867 400 T HN 0.364 nan 8.240 nan 0.000 0.454 401 W N 0.068 121.217 121.300 -0.252 0.000 2.915 401 W HA 0.276 4.935 4.660 -0.001 0.000 0.276 401 W C 2.105 178.418 176.519 -0.343 0.000 1.215 401 W CA -1.098 56.110 57.345 -0.228 0.000 1.514 401 W CB -0.125 29.331 29.460 -0.007 0.000 1.017 401 W HN 0.311 nan 8.180 nan 0.000 0.598 402 W N 1.324 122.330 121.300 -0.491 0.000 2.374 402 W HA -0.146 4.514 4.660 -0.000 0.000 0.288 402 W C 1.515 177.896 176.519 -0.230 0.000 1.218 402 W CA 1.977 58.959 57.345 -0.605 0.000 1.245 402 W CB -1.877 26.634 29.460 -1.581 0.000 1.126 402 W HN -0.077 nan 8.180 nan 0.000 0.545 403 T N -0.899 112.966 114.554 -1.148 0.000 2.977 403 T HA -0.178 4.171 4.350 -0.001 0.000 0.271 403 T C 1.374 175.902 174.700 -0.287 0.000 1.105 403 T CA 1.405 62.993 62.100 -0.853 0.000 1.116 403 T CB -0.434 67.800 68.868 -1.055 0.000 0.878 403 T HN 0.060 nan 8.240 nan 0.000 0.509 404 E N 0.644 120.591 120.200 -0.422 0.000 2.338 404 E HA -0.039 4.311 4.350 -0.001 0.000 0.197 404 E C 0.630 176.876 176.600 -0.590 0.000 1.007 404 E CA 0.963 57.030 56.400 -0.555 0.000 0.849 404 E CB -0.141 29.044 29.700 -0.859 0.000 0.774 404 E HN 0.801 nan 8.360 nan 0.000 0.506 405 Y N -2.464 117.916 120.300 0.133 0.000 2.499 405 Y HA 0.159 4.708 4.550 -0.001 0.000 0.253 405 Y C 0.724 176.736 175.900 0.187 0.000 1.105 405 Y CA -1.173 57.003 58.100 0.126 0.000 1.240 405 Y CB -0.013 38.502 38.460 0.093 0.000 1.289 405 Y HN 0.014 nan 8.280 nan 0.000 0.534 406 W N 4.111 125.536 121.300 0.208 0.000 2.251 406 W HA 0.096 4.755 4.660 -0.001 0.000 0.327 406 W C 0.011 176.612 176.519 0.136 0.000 1.361 406 W CA 0.938 58.441 57.345 0.264 0.000 1.234 406 W CB 0.794 30.542 29.460 0.481 0.000 1.212 406 W HN 0.278 nan 8.180 nan 0.000 0.557 407 Q N 3.516 123.102 119.800 -0.357 0.000 2.118 407 Q HA 0.266 4.606 4.340 -0.001 0.000 0.219 407 Q C 0.043 175.794 176.000 -0.415 0.000 0.794 407 Q CA -0.242 55.399 55.803 -0.270 0.000 1.035 407 Q CB 1.271 29.858 28.738 -0.251 0.000 1.177 407 Q HN 0.338 nan 8.270 nan 0.000 0.478 408 A N 0.373 122.754 122.820 -0.732 0.000 2.330 408 A HA 0.506 4.825 4.320 -0.001 0.000 0.329 408 A C 0.982 178.413 177.584 -0.255 0.000 1.135 408 A CA -0.394 51.187 52.037 -0.760 0.000 0.817 408 A CB 0.877 18.940 19.000 -1.561 0.000 1.269 408 A HN 0.169 nan 8.150 nan 0.000 0.469 409 T N -1.351 112.934 114.554 -0.448 0.000 2.978 409 T HA 0.056 4.405 4.350 -0.001 0.000 0.262 409 T C 0.765 175.522 174.700 0.095 0.000 1.063 409 T CA 0.464 62.488 62.100 -0.126 0.000 1.140 409 T CB -0.342 68.455 68.868 -0.118 0.000 0.886 409 T HN 0.700 nan 8.240 nan 0.000 0.470 410 W N 1.244 122.793 121.300 0.415 0.000 2.260 410 W HA 0.731 5.390 4.660 -0.001 0.000 0.366 410 W C -0.705 176.149 176.519 0.558 0.000 1.315 410 W CA -1.467 56.123 57.345 0.407 0.000 1.458 410 W CB 0.331 30.023 29.460 0.386 0.000 1.255 410 W HN -0.046 nan 8.180 nan 0.000 0.671 411 I N 2.368 123.374 120.570 0.727 0.000 2.534 411 I HA 0.215 4.385 4.170 -0.001 0.000 0.288 411 I C -2.093 174.147 176.117 0.206 0.000 1.077 411 I CA -2.357 59.181 61.300 0.395 0.000 1.051 411 I CB 2.152 40.128 38.000 -0.040 0.000 1.234 411 I HN -0.024 nan 8.210 nan 0.000 0.425 412 P HA 0.214 nan 4.420 nan 0.000 0.274 412 P C -0.783 176.353 177.300 -0.274 0.000 1.246 412 P CA -0.365 62.787 63.100 0.087 0.000 0.795 412 P CB 0.745 32.672 31.700 0.377 0.000 1.006 413 E N 0.256 120.350 120.200 -0.177 0.000 2.373 413 E HA 0.301 4.650 4.350 -0.001 0.000 0.263 413 E C -0.676 175.827 176.600 -0.162 0.000 1.073 413 E CA -0.002 56.204 56.400 -0.324 0.000 0.894 413 E CB 0.379 29.991 29.700 -0.147 0.000 1.008 413 E HN 0.458 nan 8.360 nan 0.000 0.420 414 W N 0.561 121.771 121.300 -0.151 0.000 3.137 414 W HA 0.451 5.111 4.660 -0.001 0.000 0.324 414 W C -1.036 175.183 176.519 -0.499 0.000 1.253 414 W CA -1.032 56.122 57.345 -0.318 0.000 1.183 414 W CB 0.238 29.391 29.460 -0.512 0.000 1.424 414 W HN 0.557 nan 8.180 nan 0.000 0.566 415 E N 0.337 120.354 120.200 -0.305 0.000 2.456 415 E HA 0.786 5.135 4.350 -0.001 0.000 0.276 415 E C -1.814 174.322 176.600 -0.773 0.000 0.981 415 E CA -1.084 55.008 56.400 -0.513 0.000 0.814 415 E CB 2.493 32.115 29.700 -0.130 0.000 1.382 415 E HN 0.273 nan 8.360 nan 0.000 0.459 416 F N 0.266 120.210 119.950 -0.011 0.000 2.520 416 F HA 0.658 5.185 4.527 -0.001 0.000 0.322 416 F C -0.353 175.446 175.800 -0.001 0.000 1.103 416 F CA -0.995 56.974 58.000 -0.052 0.000 0.926 416 F CB 2.217 41.183 39.000 -0.058 0.000 1.154 416 F HN 0.303 nan 8.300 nan 0.000 0.453 417 V N 2.702 122.708 119.914 0.153 0.000 3.049 417 V HA 0.474 4.593 4.120 -0.001 0.000 0.309 417 V C -1.303 174.852 176.094 0.102 0.000 1.148 417 V CA -0.766 61.600 62.300 0.109 0.000 0.990 417 V CB 2.505 34.377 31.823 0.082 0.000 1.039 417 V HN 0.765 nan 8.190 nan 0.000 0.430 418 N N 2.684 121.434 118.700 0.084 0.000 2.439 418 N HA 0.294 5.034 4.740 -0.001 0.000 0.249 418 N C -0.477 175.066 175.510 0.055 0.000 1.003 418 N CA -0.187 52.902 53.050 0.064 0.000 0.942 418 N CB 1.422 39.940 38.487 0.052 0.000 1.115 418 N HN 0.746 nan 8.380 nan 0.000 0.505 419 T N 4.344 118.928 114.554 0.049 0.000 2.831 419 T HA 0.070 4.420 4.350 -0.001 0.000 0.291 419 T C -2.017 172.684 174.700 0.002 0.000 0.981 419 T CA -0.585 61.536 62.100 0.036 0.000 1.174 419 T CB 0.158 69.041 68.868 0.026 0.000 0.929 419 T HN 0.313 nan 8.240 nan 0.000 0.532 420 P HA 0.121 nan 4.420 nan 0.000 0.266 420 P C -1.823 175.396 177.300 -0.134 0.000 1.215 420 P CA -1.521 61.557 63.100 -0.038 0.000 0.763 420 P CB 0.575 32.279 31.700 0.008 0.000 0.806 421 P HA -0.156 nan 4.420 nan 0.000 0.218 421 P C 1.522 178.596 177.300 -0.376 0.000 1.148 421 P CA 1.159 64.135 63.100 -0.206 0.000 0.822 421 P CB 0.143 31.747 31.700 -0.159 0.000 0.784 422 L N -0.340 120.553 121.223 -0.549 0.000 1.973 422 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 422 L C 2.776 178.811 176.870 -1.392 0.000 1.073 422 L CA 1.468 55.624 54.840 -1.141 0.000 0.746 422 L CB -1.869 39.329 42.059 -1.435 0.000 0.891 422 L HN -0.111 nan 8.230 nan 0.000 0.433 423 V N 0.580 119.919 119.914 -0.958 0.000 2.353 423 V HA -0.404 3.715 4.120 -0.001 0.000 0.260 423 V C 2.704 178.592 176.094 -0.343 0.000 1.091 423 V CA 2.286 64.302 62.300 -0.473 0.000 1.088 423 V CB -0.852 30.926 31.823 -0.075 0.000 0.672 423 V HN 0.518 nan 8.190 nan 0.000 0.455 424 K N 0.286 120.501 120.400 -0.308 0.000 2.002 424 K HA -0.205 4.115 4.320 -0.001 0.000 0.209 424 K C 2.197 178.682 176.600 -0.193 0.000 1.048 424 K CA 2.257 58.444 56.287 -0.167 0.000 0.930 424 K CB -0.231 32.169 32.500 -0.166 0.000 0.714 424 K HN 0.653 nan 8.250 nan 0.000 0.438 425 L N -2.065 118.951 121.223 -0.345 0.000 2.156 425 L HA 0.008 4.348 4.340 -0.001 0.000 0.208 425 L C 2.042 178.807 176.870 -0.175 0.000 1.095 425 L CA 0.467 55.161 54.840 -0.244 0.000 0.770 425 L CB -0.837 41.066 42.059 -0.260 0.000 0.914 425 L HN 0.124 nan 8.230 nan 0.000 0.439 426 W N 0.238 121.279 121.300 -0.433 0.000 2.387 426 W HA -0.130 4.530 4.660 -0.001 0.000 0.272 426 W C 1.806 177.921 176.519 -0.675 0.000 1.224 426 W CA 0.679 57.589 57.345 -0.724 0.000 1.210 426 W CB -0.891 27.665 29.460 -1.507 0.000 1.125 426 W HN 0.272 nan 8.180 nan 0.000 0.572 427 Y N -0.378 119.834 120.300 -0.147 0.000 2.458 427 Y HA 0.152 4.702 4.550 -0.001 0.000 0.256 427 Y C 1.526 177.417 175.900 -0.014 0.000 1.159 427 Y CA -0.462 57.613 58.100 -0.042 0.000 1.261 427 Y CB -0.762 37.677 38.460 -0.035 0.000 1.119 427 Y HN -0.075 nan 8.280 nan 0.000 0.524 428 Q N 0.724 120.576 119.800 0.088 0.000 2.535 428 Q HA 0.490 4.830 4.340 -0.001 0.000 0.228 428 Q C -0.162 175.876 176.000 0.063 0.000 1.062 428 Q CA 0.228 56.059 55.803 0.047 0.000 0.967 428 Q CB 0.634 29.369 28.738 -0.005 0.000 1.273 428 Q HN 0.266 nan 8.270 nan 0.000 0.554 429 L N 0.000 121.247 121.223 0.039 0.000 2.949 429 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 429 L CA 0.000 54.865 54.840 0.041 0.000 0.813 429 L CB 0.000 42.081 42.059 0.036 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502