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 1iuu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREACGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLSEK VEDWSDERFW TELKARLPSE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY EEIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.669 32.600 0.114 0.000 1.302 2 K N 2.123 122.556 120.400 0.056 0.000 2.498 2 K HA 0.848 5.168 4.320 0.000 0.000 0.254 2 K C -1.706 174.924 176.600 0.050 0.000 0.933 2 K CA -0.300 56.019 56.287 0.053 0.000 0.806 2 K CB 2.780 35.301 32.500 0.035 0.000 1.301 2 K HN 0.719 nan 8.250 nan 0.000 0.432 3 T N 0.662 115.248 114.554 0.054 0.000 2.681 3 T HA 0.236 4.586 4.350 0.000 0.000 0.296 3 T C -0.169 174.561 174.700 0.051 0.000 1.157 3 T CA -0.321 61.806 62.100 0.045 0.000 1.025 3 T CB 1.806 70.700 68.868 0.045 0.000 1.441 3 T HN 0.700 nan 8.240 nan 0.000 0.504 4 Q N -0.367 119.457 119.800 0.039 0.000 2.178 4 Q HA 0.333 4.673 4.340 0.000 0.000 0.195 4 Q C -0.185 175.908 176.000 0.155 0.000 0.960 4 Q CA 0.648 56.492 55.803 0.069 0.000 0.843 4 Q CB 0.525 29.204 28.738 -0.099 0.000 0.927 4 Q HN 0.351 nan 8.270 nan 0.000 0.487 5 V N 1.185 121.170 119.914 0.119 0.000 2.407 5 V HA 0.516 4.636 4.120 0.000 0.000 0.291 5 V C -0.808 175.344 176.094 0.098 0.000 1.018 5 V CA -0.775 61.624 62.300 0.165 0.000 0.842 5 V CB 1.306 33.228 31.823 0.165 0.000 0.996 5 V HN 0.218 nan 8.190 nan 0.000 0.426 6 A N 6.713 129.594 122.820 0.102 0.000 2.328 6 A HA 0.829 5.149 4.320 0.000 0.000 0.284 6 A C -0.460 177.147 177.584 0.038 0.000 1.160 6 A CA -0.286 51.782 52.037 0.052 0.000 0.818 6 A CB 0.233 19.270 19.000 0.061 0.000 1.087 6 A HN 0.783 nan 8.150 nan 0.000 0.504 7 I N 3.903 124.467 120.570 -0.009 0.000 2.418 7 I HA 0.257 4.427 4.170 0.000 0.000 0.287 7 I C -0.819 175.262 176.117 -0.059 0.000 1.008 7 I CA -0.619 60.670 61.300 -0.019 0.000 1.104 7 I CB 1.625 39.610 38.000 -0.025 0.000 1.264 7 I HN 0.402 nan 8.210 nan 0.000 0.438 8 I N 5.326 125.869 120.570 -0.044 0.000 2.297 8 I HA 0.568 4.738 4.170 0.000 0.000 0.291 8 I C 0.661 176.742 176.117 -0.059 0.000 1.033 8 I CA -0.332 60.928 61.300 -0.067 0.000 1.253 8 I CB 0.160 38.131 38.000 -0.048 0.000 1.396 8 I HN 0.821 nan 8.210 nan 0.000 0.476 9 G N 4.663 113.413 108.800 -0.083 0.000 3.226 9 G HA2 0.198 4.158 3.960 0.000 0.000 0.685 9 G HA3 0.198 4.158 3.960 0.000 0.000 0.685 9 G C -0.329 174.533 174.900 -0.063 0.000 1.207 9 G CA -0.383 44.682 45.100 -0.057 0.000 0.877 9 G HN 0.939 nan 8.290 nan 0.000 0.585 10 A N 1.570 124.356 122.820 -0.057 0.000 2.827 10 A HA 0.782 5.102 4.320 0.000 0.000 0.300 10 A C 1.352 178.959 177.584 0.038 0.000 1.237 10 A CA 1.109 53.122 52.037 -0.041 0.000 0.964 10 A CB -0.185 18.743 19.000 -0.120 0.000 1.143 10 A HN 2.062 nan 8.150 nan 0.000 0.554 11 G N 0.103 108.924 108.800 0.036 0.000 2.510 11 G HA2 0.447 4.407 3.960 0.000 0.000 0.280 11 G HA3 0.447 4.407 3.960 0.000 0.000 0.280 11 G C -0.915 174.010 174.900 0.042 0.000 1.386 11 G CA -0.769 44.364 45.100 0.054 0.000 1.047 11 G HN 0.100 nan 8.290 nan 0.000 0.527 12 P HA -0.086 nan 4.420 nan 0.000 0.216 12 P C 1.954 179.277 177.300 0.037 0.000 1.150 12 P CA 1.520 64.645 63.100 0.042 0.000 0.837 12 P CB 0.055 31.784 31.700 0.047 0.000 0.786 13 S N 0.333 116.055 115.700 0.037 0.000 2.351 13 S HA -0.108 4.362 4.470 0.000 0.000 0.220 13 S C 2.369 176.983 174.600 0.023 0.000 1.035 13 S CA 1.775 59.997 58.200 0.036 0.000 1.031 13 S CB -1.530 61.692 63.200 0.037 0.000 0.928 13 S HN 0.314 nan 8.310 nan 0.000 0.433 14 G N 1.532 110.339 108.800 0.012 0.000 2.446 14 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 14 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 14 G C 1.381 176.274 174.900 -0.011 0.000 1.168 14 G CA 0.767 45.864 45.100 -0.004 0.000 0.771 14 G HN 0.416 nan 8.290 nan 0.000 0.551 15 L N -0.461 120.760 121.223 -0.003 0.000 2.046 15 L HA -0.011 4.329 4.340 0.000 0.000 0.208 15 L C 2.681 179.547 176.870 -0.007 0.000 1.077 15 L CA 0.450 55.288 54.840 -0.005 0.000 0.747 15 L CB -0.448 41.620 42.059 0.015 0.000 0.896 15 L HN 0.203 nan 8.230 nan 0.000 0.432 16 L N -0.248 120.976 121.223 0.002 0.000 2.017 16 L HA -0.204 4.137 4.340 0.000 0.000 0.208 16 L C 2.317 179.163 176.870 -0.041 0.000 1.073 16 L CA 1.629 56.463 54.840 -0.011 0.000 0.745 16 L CB -0.579 41.486 42.059 0.011 0.000 0.894 16 L HN 0.134 nan 8.230 nan 0.000 0.432 17 L N -0.265 120.946 121.223 -0.020 0.000 2.017 17 L HA -0.020 4.320 4.340 0.000 0.000 0.208 17 L C 2.331 179.183 176.870 -0.029 0.000 1.073 17 L CA 2.144 56.971 54.840 -0.022 0.000 0.745 17 L CB -1.439 40.628 42.059 0.012 0.000 0.894 17 L HN 0.299 nan 8.230 nan 0.000 0.432 18 G N -1.553 107.236 108.800 -0.018 0.000 2.422 18 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 18 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 18 G C 1.519 176.417 174.900 -0.003 0.000 1.146 18 G CA 0.856 45.950 45.100 -0.010 0.000 0.769 18 G HN 0.456 nan 8.290 nan 0.000 0.547 19 Q N 0.014 119.798 119.800 -0.027 0.000 2.083 19 Q HA 0.138 4.478 4.340 0.000 0.000 0.198 19 Q C 2.568 178.540 176.000 -0.047 0.000 0.969 19 Q CA 0.883 56.677 55.803 -0.016 0.000 0.838 19 Q CB -0.395 28.326 28.738 -0.028 0.000 0.900 19 Q HN 0.496 nan 8.270 nan 0.000 0.436 20 L N -0.413 120.707 121.223 -0.171 0.000 2.046 20 L HA -0.196 4.145 4.340 0.000 0.000 0.208 20 L C 2.267 179.005 176.870 -0.221 0.000 1.077 20 L CA 1.016 55.612 54.840 -0.407 0.000 0.747 20 L CB -0.488 41.042 42.059 -0.881 0.000 0.896 20 L HN 0.269 nan 8.230 nan 0.000 0.432 21 L N -1.222 119.967 121.223 -0.056 0.000 2.056 21 L HA -0.252 4.088 4.340 0.000 0.000 0.207 21 L C 2.673 179.585 176.870 0.070 0.000 1.078 21 L CA 1.250 56.139 54.840 0.083 0.000 0.749 21 L CB -0.686 41.420 42.059 0.078 0.000 0.901 21 L HN 0.318 nan 8.230 nan 0.000 0.433 22 H N 0.701 119.756 119.070 -0.026 0.000 2.321 22 H HA -0.153 4.403 4.556 0.000 0.000 0.300 22 H C 2.186 177.507 175.328 -0.012 0.000 1.087 22 H CA 1.669 57.703 56.048 -0.022 0.000 1.319 22 H CB 0.147 29.895 29.762 -0.024 0.000 1.379 22 H HN 0.041 nan 8.280 nan 0.000 0.501 23 K N -0.426 119.985 120.400 0.019 0.000 2.281 23 K HA -0.054 4.266 4.320 0.000 0.000 0.203 23 K C 1.700 178.281 176.600 -0.031 0.000 1.046 23 K CA 0.862 57.133 56.287 -0.027 0.000 0.938 23 K CB 0.062 32.566 32.500 0.007 0.000 0.737 23 K HN 0.388 nan 8.250 nan 0.000 0.458 24 A N -0.171 122.655 122.820 0.009 0.000 2.308 24 A HA 0.276 4.596 4.320 0.000 0.000 0.217 24 A C 1.227 178.796 177.584 -0.025 0.000 1.216 24 A CA 0.684 52.747 52.037 0.044 0.000 0.864 24 A CB 0.229 19.335 19.000 0.177 0.000 0.902 24 A HN 0.349 nan 8.150 nan 0.000 0.499 25 G N -0.724 108.015 108.800 -0.101 0.000 2.157 25 G HA2 -0.187 3.773 3.960 0.000 0.000 0.239 25 G HA3 -0.187 3.773 3.960 0.000 0.000 0.239 25 G C 0.017 174.835 174.900 -0.138 0.000 0.982 25 G CA 0.130 45.152 45.100 -0.131 0.000 0.650 25 G HN 0.444 nan 8.290 nan 0.000 0.527 26 I N 2.405 122.898 120.570 -0.127 0.000 2.306 26 I HA 0.253 4.423 4.170 0.000 0.000 0.288 26 I C -0.285 175.767 176.117 -0.109 0.000 1.036 26 I CA -0.927 60.249 61.300 -0.207 0.000 1.221 26 I CB 0.750 38.610 38.000 -0.233 0.000 1.385 26 I HN -0.037 nan 8.210 nan 0.000 0.472 27 D N 6.056 126.394 120.400 -0.104 0.000 2.443 27 D HA 0.121 4.761 4.640 0.000 0.000 0.239 27 D C -0.337 175.966 176.300 0.004 0.000 1.136 27 D CA 0.510 54.506 54.000 -0.006 0.000 0.879 27 D CB 0.728 41.524 40.800 -0.007 0.000 1.195 27 D HN 0.668 nan 8.370 nan 0.000 0.443 28 N N -1.427 117.298 118.700 0.042 0.000 2.405 28 N HA 0.523 5.263 4.740 0.000 0.000 0.274 28 N C -1.803 173.710 175.510 0.006 0.000 1.170 28 N CA -0.921 52.145 53.050 0.028 0.000 0.848 28 N CB 1.353 39.858 38.487 0.030 0.000 1.629 28 N HN 0.065 nan 8.380 nan 0.000 0.481 29 V N 1.344 121.253 119.914 -0.009 0.000 2.604 29 V HA 0.524 4.644 4.120 0.000 0.000 0.305 29 V C -0.383 175.660 176.094 -0.085 0.000 1.043 29 V CA -0.681 61.591 62.300 -0.047 0.000 0.888 29 V CB 1.499 33.299 31.823 -0.038 0.000 0.995 29 V HN 0.683 nan 8.190 nan 0.000 0.429 30 I N 5.142 125.632 120.570 -0.133 0.000 2.377 30 I HA 0.464 4.634 4.170 0.000 0.000 0.293 30 I C -0.747 175.210 176.117 -0.267 0.000 0.987 30 I CA -0.474 60.722 61.300 -0.174 0.000 1.185 30 I CB 1.620 39.512 38.000 -0.180 0.000 1.341 30 I HN 0.310 nan 8.210 nan 0.000 0.455 31 L N 5.720 126.780 121.223 -0.272 0.000 2.313 31 L HA 0.532 4.872 4.340 0.000 0.000 0.283 31 L C -0.544 176.160 176.870 -0.277 0.000 1.013 31 L CA -0.551 54.081 54.840 -0.347 0.000 0.816 31 L CB 1.725 43.547 42.059 -0.395 0.000 1.236 31 L HN 0.511 nan 8.230 nan 0.000 0.419 32 E N 2.489 122.509 120.200 -0.299 0.000 2.234 32 E HA 0.271 4.621 4.350 0.000 0.000 0.266 32 E C 0.379 176.926 176.600 -0.089 0.000 0.877 32 E CA -0.630 55.650 56.400 -0.199 0.000 0.758 32 E CB 1.773 31.294 29.700 -0.297 0.000 1.170 32 E HN 0.456 nan 8.360 nan 0.000 0.415 33 R N 2.777 123.245 120.500 -0.052 0.000 2.081 33 R HA -0.052 4.288 4.340 0.000 0.000 0.235 33 R C 0.338 176.625 176.300 -0.021 0.000 1.131 33 R CA 1.164 57.242 56.100 -0.037 0.000 0.960 33 R CB 0.172 30.437 30.300 -0.058 0.000 0.856 33 R HN 0.560 nan 8.270 nan 0.000 0.436 34 Q N 0.327 120.121 119.800 -0.010 0.000 2.177 34 Q HA 0.140 4.481 4.340 0.000 0.000 0.183 34 Q C 0.046 176.147 176.000 0.167 0.000 1.040 34 Q CA 0.107 55.902 55.803 -0.014 0.000 1.089 34 Q CB 0.885 29.550 28.738 -0.120 0.000 1.130 34 Q HN 0.276 nan 8.270 nan 0.000 0.575 35 T N -3.339 111.284 114.554 0.116 0.000 2.927 35 T HA 0.324 4.674 4.350 0.000 0.000 0.281 35 T C -2.000 172.662 174.700 -0.063 0.000 0.998 35 T CA -1.878 60.239 62.100 0.029 0.000 1.019 35 T CB 1.113 69.982 68.868 0.002 0.000 1.061 35 T HN 0.110 nan 8.240 nan 0.000 0.518 36 P HA -0.102 nan 4.420 nan 0.000 0.216 36 P C 1.107 178.339 177.300 -0.112 0.000 1.153 36 P CA 1.091 63.938 63.100 -0.420 0.000 0.858 36 P CB 0.028 31.385 31.700 -0.570 0.000 0.789 37 D N -1.908 118.444 120.400 -0.080 0.000 2.144 37 D HA -0.193 4.448 4.640 0.000 0.000 0.199 37 D C 1.940 178.250 176.300 0.017 0.000 0.984 37 D CA 1.156 55.139 54.000 -0.028 0.000 0.834 37 D CB -0.814 39.970 40.800 -0.026 0.000 0.955 37 D HN 0.225 nan 8.370 nan 0.000 0.465 38 Y N 2.161 122.442 120.300 -0.031 0.000 2.114 38 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 38 Y C 2.358 178.262 175.900 0.007 0.000 1.143 38 Y CA 1.118 59.215 58.100 -0.005 0.000 1.135 38 Y CB -0.414 38.051 38.460 0.009 0.000 0.980 38 Y HN -0.246 nan 8.280 nan 0.000 0.499 39 V N -0.099 119.972 119.914 0.262 0.000 2.332 39 V HA -0.305 3.815 4.120 0.000 0.000 0.248 39 V C 2.224 178.346 176.094 0.047 0.000 1.055 39 V CA 1.634 64.045 62.300 0.185 0.000 1.038 39 V CB -0.828 31.117 31.823 0.203 0.000 0.651 39 V HN 0.339 nan 8.190 nan 0.000 0.450 40 L N 1.024 122.253 121.223 0.010 0.000 2.465 40 L HA 0.066 4.406 4.340 0.000 0.000 0.224 40 L C 2.273 179.102 176.870 -0.069 0.000 1.145 40 L CA 1.737 56.561 54.840 -0.027 0.000 0.834 40 L CB -1.424 40.616 42.059 -0.031 0.000 0.944 40 L HN 0.352 nan 8.230 nan 0.000 0.451 41 G N -1.043 107.684 108.800 -0.121 0.000 2.623 41 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 41 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 41 G C 0.863 175.669 174.900 -0.157 0.000 1.138 41 G CA -0.343 44.656 45.100 -0.167 0.000 0.794 41 G HN 0.279 nan 8.290 nan 0.000 0.535 42 R N 0.679 121.100 120.500 -0.131 0.000 2.370 42 R HA 0.220 4.561 4.340 0.000 0.000 0.309 42 R C 0.789 177.060 176.300 -0.048 0.000 1.059 42 R CA -0.629 55.423 56.100 -0.080 0.000 0.981 42 R CB 1.024 31.306 30.300 -0.031 0.000 0.972 42 R HN 0.017 nan 8.270 nan 0.000 0.437 43 I N 2.430 122.977 120.570 -0.039 0.000 2.188 43 I HA -0.123 4.047 4.170 0.000 0.000 0.237 43 I C 1.642 177.763 176.117 0.007 0.000 1.073 43 I CA 1.019 62.302 61.300 -0.027 0.000 1.359 43 I CB -0.840 37.140 38.000 -0.034 0.000 1.083 43 I HN 0.725 nan 8.210 nan 0.000 0.412 44 R N -0.045 120.483 120.500 0.046 0.000 3.772 44 R HA -0.256 4.084 4.340 0.000 0.000 0.480 44 R C 0.763 177.124 176.300 0.102 0.000 0.241 44 R CA 1.246 57.393 56.100 0.078 0.000 1.508 44 R CB -2.031 28.296 30.300 0.046 0.000 0.956 44 R HN 0.434 nan 8.270 nan 0.000 0.583 45 A N 0.285 123.148 122.820 0.071 0.000 2.507 45 A HA 0.393 4.713 4.320 0.000 0.000 0.235 45 A C 1.233 178.855 177.584 0.063 0.000 1.070 45 A CA 0.786 52.869 52.037 0.076 0.000 0.768 45 A CB 0.293 19.326 19.000 0.056 0.000 1.011 45 A HN 0.754 nan 8.150 nan 0.000 0.502 46 G N -0.225 108.623 108.800 0.080 0.000 2.663 46 G HA2 0.403 4.363 3.960 0.000 0.000 0.200 46 G HA3 0.403 4.363 3.960 0.000 0.000 0.200 46 G C -0.237 174.693 174.900 0.050 0.000 1.114 46 G CA 0.386 45.518 45.100 0.054 0.000 0.861 46 G HN 0.714 nan 8.290 nan 0.000 0.702 47 V N 2.541 122.494 119.914 0.065 0.000 2.398 47 V HA 0.565 4.685 4.120 0.000 0.000 0.286 47 V C -0.451 175.667 176.094 0.040 0.000 1.026 47 V CA -0.548 61.781 62.300 0.048 0.000 0.868 47 V CB 1.453 33.320 31.823 0.074 0.000 0.982 47 V HN 0.140 nan 8.190 nan 0.000 0.443 48 L N 4.163 125.411 121.223 0.043 0.000 2.346 48 L HA 0.613 4.953 4.340 0.000 0.000 0.276 48 L C 0.226 177.116 176.870 0.033 0.000 1.006 48 L CA -0.665 54.205 54.840 0.050 0.000 0.817 48 L CB 2.082 44.188 42.059 0.079 0.000 1.272 48 L HN 0.574 nan 8.230 nan 0.000 0.421 49 E N 0.667 120.887 120.200 0.033 0.000 2.369 49 E HA 0.015 4.365 4.350 0.000 0.000 0.255 49 E C 0.153 176.770 176.600 0.028 0.000 1.172 49 E CA -0.384 56.032 56.400 0.027 0.000 0.932 49 E CB 1.035 30.762 29.700 0.045 0.000 1.040 49 E HN 0.434 nan 8.360 nan 0.000 0.454 50 Q N 1.021 120.827 119.800 0.009 0.000 2.170 50 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 50 Q C 1.796 177.763 176.000 -0.056 0.000 0.976 50 Q CA 2.066 57.859 55.803 -0.017 0.000 0.858 50 Q CB -0.522 28.200 28.738 -0.026 0.000 0.907 50 Q HN 0.761 nan 8.270 nan 0.000 0.433 51 G N 0.334 109.085 108.800 -0.082 0.000 2.432 51 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 51 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 51 G C 1.428 176.308 174.900 -0.034 0.000 1.135 51 G CA 0.998 45.956 45.100 -0.236 0.000 0.767 51 G HN 0.498 nan 8.290 nan 0.000 0.550 52 M N 0.304 119.955 119.600 0.086 0.000 2.200 52 M HA 0.126 4.606 4.480 0.000 0.000 0.265 52 M C 2.297 178.630 176.300 0.055 0.000 1.066 52 M CA 1.118 56.485 55.300 0.112 0.000 1.127 52 M CB -0.044 32.623 32.600 0.113 0.000 1.379 52 M HN -0.036 nan 8.290 nan 0.000 0.420 53 V N 0.999 120.927 119.914 0.024 0.000 2.407 53 V HA -0.257 3.863 4.120 0.000 0.000 0.248 53 V C 1.769 177.855 176.094 -0.014 0.000 1.055 53 V CA 2.105 64.406 62.300 0.001 0.000 1.049 53 V CB -0.958 30.858 31.823 -0.010 0.000 0.662 53 V HN 0.478 nan 8.190 nan 0.000 0.455 54 D N -0.445 119.937 120.400 -0.030 0.000 2.183 54 D HA -0.093 4.547 4.640 0.000 0.000 0.203 54 D C 1.900 178.191 176.300 -0.015 0.000 0.969 54 D CA 0.767 54.743 54.000 -0.039 0.000 0.842 54 D CB -0.109 40.644 40.800 -0.079 0.000 0.957 54 D HN 0.293 nan 8.370 nan 0.000 0.484 55 L N 0.305 121.533 121.223 0.008 0.000 2.093 55 L HA -0.087 4.253 4.340 0.000 0.000 0.208 55 L C 1.963 178.839 176.870 0.011 0.000 1.085 55 L CA 0.961 55.822 54.840 0.034 0.000 0.755 55 L CB -0.364 41.752 42.059 0.095 0.000 0.904 55 L HN -0.024 nan 8.230 nan 0.000 0.435 56 L N -0.502 120.730 121.223 0.015 0.000 2.083 56 L HA -0.174 4.166 4.340 0.000 0.000 0.209 56 L C 2.713 179.579 176.870 -0.006 0.000 1.083 56 L CA 1.593 56.439 54.840 0.009 0.000 0.752 56 L CB -0.962 41.108 42.059 0.019 0.000 0.899 56 L HN 0.312 nan 8.230 nan 0.000 0.433 57 R N -0.371 120.122 120.500 -0.011 0.000 2.075 57 R HA -0.195 4.145 4.340 0.000 0.000 0.232 57 R C 2.228 178.523 176.300 -0.009 0.000 1.126 57 R CA 1.607 57.698 56.100 -0.014 0.000 0.963 57 R CB -0.167 30.122 30.300 -0.017 0.000 0.858 57 R HN 0.435 nan 8.270 nan 0.000 0.435 58 E N -0.309 119.887 120.200 -0.007 0.000 2.153 58 E HA -0.162 4.189 4.350 0.000 0.000 0.194 58 E C 1.353 177.938 176.600 -0.026 0.000 0.988 58 E CA 1.123 57.520 56.400 -0.004 0.000 0.811 58 E CB -0.025 29.682 29.700 0.012 0.000 0.746 58 E HN 0.501 nan 8.360 nan 0.000 0.466 59 A N -0.099 122.697 122.820 -0.040 0.000 2.208 59 A HA 0.210 4.530 4.320 0.000 0.000 0.209 59 A C 1.657 179.231 177.584 -0.017 0.000 1.161 59 A CA 0.883 52.890 52.037 -0.051 0.000 0.782 59 A CB -0.353 18.613 19.000 -0.056 0.000 0.816 59 A HN 0.431 nan 8.150 nan 0.000 0.477 60 G N -1.025 107.770 108.800 -0.009 0.000 2.160 60 G HA2 -0.171 3.789 3.960 0.000 0.000 0.251 60 G HA3 -0.171 3.789 3.960 0.000 0.000 0.251 60 G C 0.480 175.382 174.900 0.003 0.000 1.008 60 G CA 0.713 45.813 45.100 -0.000 0.000 0.724 60 G HN 1.758 nan 8.290 nan 0.000 0.514 61 V N -1.904 118.012 119.914 0.003 0.000 2.737 61 V HA 0.617 4.737 4.120 0.000 0.000 0.320 61 V C 0.597 176.694 176.094 0.005 0.000 1.174 61 V CA 0.315 62.623 62.300 0.013 0.000 1.355 61 V CB 0.698 32.536 31.823 0.024 0.000 1.558 61 V HN 0.333 nan 8.190 nan 0.000 0.618 62 D N 0.161 120.552 120.400 -0.016 0.000 2.469 62 D HA 0.022 4.662 4.640 0.000 0.000 0.213 62 D C 1.548 177.808 176.300 -0.067 0.000 1.135 62 D CA -0.268 53.702 54.000 -0.050 0.000 0.834 62 D CB 0.357 41.128 40.800 -0.050 0.000 1.009 62 D HN 0.448 nan 8.370 nan 0.000 0.507 63 R N 1.442 121.921 120.500 -0.035 0.000 2.103 63 R HA -0.087 4.253 4.340 0.000 0.000 0.234 63 R C 2.216 178.487 176.300 -0.047 0.000 1.132 63 R CA 1.470 57.552 56.100 -0.031 0.000 0.925 63 R CB 0.032 30.328 30.300 -0.007 0.000 0.842 63 R HN 0.027 nan 8.270 nan 0.000 0.430 64 R N -0.035 120.449 120.500 -0.026 0.000 2.096 64 R HA -0.143 4.197 4.340 0.000 0.000 0.235 64 R C 2.392 178.590 176.300 -0.171 0.000 1.127 64 R CA 1.711 57.805 56.100 -0.010 0.000 0.968 64 R CB -0.342 30.022 30.300 0.107 0.000 0.861 64 R HN 0.411 nan 8.270 nan 0.000 0.440 65 M N 0.320 119.689 119.600 -0.385 0.000 2.175 65 M HA -0.095 4.386 4.480 0.000 0.000 0.264 65 M C 2.118 178.160 176.300 -0.430 0.000 1.063 65 M CA 1.782 56.564 55.300 -0.862 0.000 1.119 65 M CB -0.055 32.075 32.600 -0.783 0.000 1.377 65 M HN 0.177 nan 8.290 nan 0.000 0.415 66 A N 0.313 122.998 122.820 -0.225 0.000 2.015 66 A HA -0.169 4.151 4.320 0.000 0.000 0.219 66 A C 2.175 179.706 177.584 -0.088 0.000 1.163 66 A CA 1.608 53.569 52.037 -0.127 0.000 0.646 66 A CB -0.641 18.312 19.000 -0.079 0.000 0.806 66 A HN 0.638 nan 8.150 nan 0.000 0.448 67 R N -0.624 119.827 120.500 -0.082 0.000 2.057 67 R HA -0.067 4.273 4.340 0.000 0.000 0.224 67 R C 0.824 177.117 176.300 -0.012 0.000 1.136 67 R CA 1.516 57.596 56.100 -0.032 0.000 0.968 67 R CB -0.069 30.224 30.300 -0.012 0.000 0.863 67 R HN 0.368 nan 8.270 nan 0.000 0.433 68 D N -0.301 120.092 120.400 -0.012 0.000 2.327 68 D HA 0.071 4.711 4.640 0.000 0.000 0.205 68 D C 0.507 176.865 176.300 0.096 0.000 0.989 68 D CA 0.487 54.532 54.000 0.074 0.000 0.873 68 D CB 0.033 40.953 40.800 0.200 0.000 0.955 68 D HN 0.300 nan 8.370 nan 0.000 0.515 69 G N 0.850 109.622 108.800 -0.046 0.000 2.491 69 G HA2 0.337 4.297 3.960 0.000 0.000 0.242 69 G HA3 0.337 4.297 3.960 0.000 0.000 0.242 69 G C -0.380 174.556 174.900 0.060 0.000 1.266 69 G CA -0.266 44.841 45.100 0.012 0.000 0.844 69 G HN -0.045 nan 8.290 nan 0.000 0.571 70 L N 2.017 123.303 121.223 0.106 0.000 2.287 70 L HA 0.332 4.672 4.340 0.000 0.000 0.287 70 L C 0.285 177.262 176.870 0.180 0.000 1.022 70 L CA -1.015 53.919 54.840 0.157 0.000 0.814 70 L CB 1.428 43.628 42.059 0.234 0.000 1.217 70 L HN 0.196 nan 8.230 nan 0.000 0.420 71 V N 3.985 124.015 119.914 0.194 0.000 2.406 71 V HA 0.286 4.406 4.120 0.000 0.000 0.272 71 V C 0.170 176.461 176.094 0.328 0.000 1.043 71 V CA -0.539 61.875 62.300 0.190 0.000 0.915 71 V CB 0.539 32.428 31.823 0.111 0.000 0.988 71 V HN 0.605 nan 8.190 nan 0.000 0.466 72 H N 3.710 122.834 119.070 0.089 0.000 2.459 72 H HA 0.350 4.906 4.556 0.000 0.000 0.332 72 H C 0.090 175.471 175.328 0.088 0.000 1.094 72 H CA -0.556 55.546 56.048 0.091 0.000 1.224 72 H CB 2.154 31.981 29.762 0.108 0.000 1.449 72 H HN 0.696 nan 8.280 nan 0.000 0.484 73 E N 2.112 122.395 120.200 0.138 0.000 2.481 73 E HA 0.184 4.534 4.350 0.000 0.000 0.198 73 E C 0.636 177.279 176.600 0.072 0.000 1.027 73 E CA -0.295 56.164 56.400 0.099 0.000 0.900 73 E CB 1.287 31.029 29.700 0.070 0.000 0.993 73 E HN 0.700 nan 8.360 nan 0.000 0.482 74 G N 0.398 109.231 108.800 0.054 0.000 2.645 74 G HA2 0.511 4.471 3.960 0.000 0.000 0.292 74 G HA3 0.511 4.471 3.960 0.000 0.000 0.292 74 G C -1.814 173.085 174.900 -0.002 0.000 1.415 74 G CA -0.439 44.667 45.100 0.010 0.000 0.785 74 G HN 0.009 nan 8.290 nan 0.000 0.483 75 V N -0.924 118.966 119.914 -0.039 0.000 3.077 75 V HA 0.712 4.832 4.120 0.000 0.000 0.299 75 V C -1.442 174.651 176.094 -0.000 0.000 1.276 75 V CA -0.742 61.552 62.300 -0.010 0.000 0.993 75 V CB 2.136 33.902 31.823 -0.095 0.000 1.076 75 V HN 0.878 nan 8.190 nan 0.000 0.434 76 E N 4.548 124.785 120.200 0.062 0.000 2.221 76 E HA 0.645 4.995 4.350 0.000 0.000 0.268 76 E C -1.224 175.460 176.600 0.140 0.000 0.933 76 E CA -0.784 55.659 56.400 0.072 0.000 0.809 76 E CB 2.634 32.365 29.700 0.051 0.000 1.190 76 E HN 0.593 nan 8.360 nan 0.000 0.406 77 I N 1.703 122.352 120.570 0.131 0.000 2.478 77 I HA 0.413 4.583 4.170 0.000 0.000 0.287 77 I C -0.790 175.461 176.117 0.222 0.000 1.042 77 I CA -0.700 60.704 61.300 0.174 0.000 1.067 77 I CB 1.833 39.904 38.000 0.120 0.000 1.233 77 I HN 0.471 nan 8.210 nan 0.000 0.431 78 A N 7.246 130.189 122.820 0.206 0.000 2.318 78 A HA 0.935 5.255 4.320 0.000 0.000 0.324 78 A C -0.989 176.768 177.584 0.289 0.000 1.170 78 A CA -0.314 51.830 52.037 0.178 0.000 0.810 78 A CB 0.814 19.859 19.000 0.075 0.000 1.198 78 A HN 0.640 nan 8.150 nan 0.000 0.484 79 F N -0.769 119.191 119.950 0.017 0.000 2.688 79 F HA 0.628 5.155 4.527 0.000 0.000 0.308 79 F C 0.254 176.056 175.800 0.004 0.000 1.117 79 F CA -0.547 57.458 58.000 0.008 0.000 0.976 79 F CB 1.099 40.100 39.000 0.002 0.000 1.291 79 F HN 1.786 nan 8.300 nan 0.000 0.439 80 A N 1.670 124.463 122.820 -0.045 0.000 2.511 80 A HA 0.282 4.602 4.320 0.000 0.000 0.297 80 A C 1.632 179.088 177.584 -0.214 0.000 1.476 80 A CA 1.603 53.556 52.037 -0.140 0.000 0.757 80 A CB -2.236 16.698 19.000 -0.111 0.000 1.072 80 A HN 3.035 nan 8.150 nan 0.000 0.413 81 G N -1.424 107.295 108.800 -0.135 0.000 2.249 81 G HA2 -0.033 3.927 3.960 0.000 0.000 0.273 81 G HA3 -0.033 3.927 3.960 0.000 0.000 0.273 81 G C -0.092 174.711 174.900 -0.163 0.000 1.036 81 G CA 1.470 46.501 45.100 -0.114 0.000 0.824 81 G HN 2.555 nan 8.290 nan 0.000 0.504 82 Q N -1.902 117.755 119.800 -0.238 0.000 2.435 82 Q HA 0.718 5.058 4.340 0.000 0.000 0.282 82 Q C -0.846 175.054 176.000 -0.167 0.000 1.020 82 Q CA -1.276 54.392 55.803 -0.226 0.000 0.820 82 Q CB 1.471 30.015 28.738 -0.322 0.000 1.436 82 Q HN 0.293 nan 8.270 nan 0.000 0.395 83 R N 1.216 121.672 120.500 -0.073 0.000 2.494 83 R HA 0.610 4.950 4.340 0.000 0.000 0.305 83 R C -0.844 175.472 176.300 0.027 0.000 0.959 83 R CA -0.958 55.142 56.100 0.000 0.000 0.864 83 R CB 1.586 31.890 30.300 0.007 0.000 1.159 83 R HN 0.443 nan 8.270 nan 0.000 0.446 84 R N 2.360 122.911 120.500 0.084 0.000 2.534 84 R HA 0.348 4.688 4.340 0.000 0.000 0.301 84 R C -0.557 175.785 176.300 0.071 0.000 0.961 84 R CA -0.891 55.263 56.100 0.090 0.000 0.871 84 R CB 2.062 32.459 30.300 0.162 0.000 1.170 84 R HN 0.538 nan 8.270 nan 0.000 0.446 85 R N 3.452 123.979 120.500 0.045 0.000 2.294 85 R HA 0.435 4.775 4.340 0.000 0.000 0.319 85 R C -0.450 175.861 176.300 0.019 0.000 0.984 85 R CA -0.450 55.666 56.100 0.026 0.000 0.861 85 R CB 0.726 31.038 30.300 0.020 0.000 1.104 85 R HN 0.580 nan 8.270 nan 0.000 0.451 86 I N 3.877 124.447 120.570 -0.001 0.000 2.304 86 I HA 0.068 4.238 4.170 0.000 0.000 0.291 86 I C -0.067 176.042 176.117 -0.013 0.000 1.018 86 I CA -0.398 60.896 61.300 -0.011 0.000 1.260 86 I CB 1.384 39.359 38.000 -0.042 0.000 1.390 86 I HN 0.509 nan 8.210 nan 0.000 0.475 87 D N 7.564 127.965 120.400 0.003 0.000 2.435 87 D HA 0.132 4.772 4.640 0.000 0.000 0.230 87 D C 1.077 177.386 176.300 0.016 0.000 1.215 87 D CA 0.016 54.023 54.000 0.012 0.000 0.947 87 D CB 0.848 41.657 40.800 0.016 0.000 1.048 87 D HN 0.474 nan 8.370 nan 0.000 0.512 88 L N 3.269 124.505 121.223 0.022 0.000 2.012 88 L HA -0.184 4.156 4.340 0.000 0.000 0.210 88 L C 2.555 179.453 176.870 0.047 0.000 1.073 88 L CA 1.104 55.970 54.840 0.043 0.000 0.748 88 L CB -0.335 41.776 42.059 0.088 0.000 0.891 88 L HN 0.353 nan 8.230 nan 0.000 0.431 89 K N -0.028 120.401 120.400 0.049 0.000 2.009 89 K HA -0.236 4.085 4.320 0.000 0.000 0.210 89 K C 2.497 179.114 176.600 0.028 0.000 1.049 89 K CA 1.409 57.721 56.287 0.041 0.000 0.929 89 K CB -0.072 32.454 32.500 0.043 0.000 0.714 89 K HN 0.090 nan 8.250 nan 0.000 0.440 90 R N 0.479 120.993 120.500 0.023 0.000 2.062 90 R HA -0.089 4.252 4.340 0.000 0.000 0.231 90 R C 2.170 178.477 176.300 0.012 0.000 1.136 90 R CA 1.093 57.202 56.100 0.016 0.000 0.948 90 R CB -0.363 29.945 30.300 0.014 0.000 0.845 90 R HN 0.238 nan 8.270 nan 0.000 0.430 91 L N 1.104 122.334 121.223 0.012 0.000 2.275 91 L HA -0.068 4.273 4.340 0.000 0.000 0.215 91 L C 2.124 178.998 176.870 0.006 0.000 1.119 91 L CA 1.705 56.549 54.840 0.007 0.000 0.790 91 L CB -0.960 41.102 42.059 0.005 0.000 0.919 91 L HN 0.279 nan 8.230 nan 0.000 0.443 92 S N -1.755 113.953 115.700 0.013 0.000 2.540 92 S HA 0.272 4.742 4.470 0.000 0.000 0.218 92 S C 1.305 175.910 174.600 0.007 0.000 0.977 92 S CA 0.307 58.513 58.200 0.009 0.000 0.918 92 S CB 0.418 63.630 63.200 0.019 0.000 0.806 92 S HN 0.463 nan 8.310 nan 0.000 0.496 93 G N 0.331 109.137 108.800 0.009 0.000 2.204 93 G HA2 0.220 4.180 3.960 0.000 0.000 0.244 93 G HA3 0.220 4.180 3.960 0.000 0.000 0.244 93 G C 0.930 175.835 174.900 0.009 0.000 1.062 93 G CA 0.139 45.243 45.100 0.007 0.000 0.798 93 G HN 1.819 nan 8.290 nan 0.000 0.496 94 G N -1.577 107.231 108.800 0.015 0.000 2.179 94 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 94 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 94 G C 0.376 175.289 174.900 0.022 0.000 0.990 94 G CA 0.784 45.894 45.100 0.017 0.000 0.646 94 G HN 0.986 nan 8.290 nan 0.000 0.517 95 K N 0.829 121.245 120.400 0.026 0.000 2.098 95 K HA 0.674 4.995 4.320 0.000 0.000 0.257 95 K C 0.602 177.237 176.600 0.058 0.000 0.999 95 K CA 0.282 56.588 56.287 0.032 0.000 0.924 95 K CB 1.234 33.749 32.500 0.024 0.000 1.028 95 K HN 0.394 nan 8.250 nan 0.000 0.466 96 T N -3.044 111.550 114.554 0.068 0.000 2.696 96 T HA 0.624 4.974 4.350 0.000 0.000 0.291 96 T C -0.531 174.235 174.700 0.111 0.000 1.095 96 T CA -0.939 61.223 62.100 0.104 0.000 1.026 96 T CB 1.074 70.000 68.868 0.097 0.000 1.390 96 T HN 0.412 nan 8.240 nan 0.000 0.513 97 V N -2.188 117.813 119.914 0.146 0.000 3.040 97 V HA 0.905 5.025 4.120 0.000 0.000 0.312 97 V C -0.722 175.421 176.094 0.083 0.000 1.115 97 V CA -0.754 61.614 62.300 0.114 0.000 0.998 97 V CB 1.664 33.576 31.823 0.149 0.000 1.042 97 V HN 1.111 nan 8.190 nan 0.000 0.433 98 T N 2.153 116.731 114.554 0.040 0.000 2.807 98 T HA 0.608 4.958 4.350 0.000 0.000 0.279 98 T C -0.514 174.182 174.700 -0.007 0.000 0.993 98 T CA -0.340 61.771 62.100 0.018 0.000 0.970 98 T CB 1.554 70.439 68.868 0.028 0.000 0.950 98 T HN 0.719 nan 8.240 nan 0.000 0.441 99 V N 4.818 124.690 119.914 -0.069 0.000 2.348 99 V HA 0.449 4.569 4.120 0.000 0.000 0.270 99 V C -1.112 175.060 176.094 0.129 0.000 1.037 99 V CA -0.476 61.792 62.300 -0.053 0.000 0.872 99 V CB 0.120 31.809 31.823 -0.223 0.000 1.002 99 V HN 0.820 nan 8.190 nan 0.000 0.464 100 Y N 3.777 124.063 120.300 -0.024 0.000 2.313 100 Y HA 0.591 5.141 4.550 0.000 0.000 0.320 100 Y C 0.464 176.367 175.900 0.005 0.000 1.171 100 Y CA -0.845 57.253 58.100 -0.003 0.000 1.093 100 Y CB 1.400 39.862 38.460 0.004 0.000 1.224 100 Y HN 0.712 nan 8.280 nan 0.000 0.421 101 G N 3.838 112.474 108.800 -0.274 0.000 2.474 101 G HA2 0.007 3.968 3.960 0.000 0.000 0.233 101 G HA3 0.007 3.968 3.960 0.000 0.000 0.233 101 G C 0.608 175.374 174.900 -0.224 0.000 1.278 101 G CA 0.108 45.081 45.100 -0.212 0.000 0.861 101 G HN 0.903 nan 8.290 nan 0.000 0.567 102 Q N 0.567 120.311 119.800 -0.093 0.000 2.124 102 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 102 Q C 2.461 178.414 176.000 -0.077 0.000 0.977 102 Q CA 1.976 57.748 55.803 -0.051 0.000 0.850 102 Q CB -0.186 28.549 28.738 -0.005 0.000 0.901 102 Q HN 0.667 nan 8.270 nan 0.000 0.429 103 T N 0.681 115.175 114.554 -0.099 0.000 2.720 103 T HA -0.162 4.188 4.350 0.000 0.000 0.268 103 T C 1.363 175.988 174.700 -0.124 0.000 1.037 103 T CA 1.609 63.654 62.100 -0.092 0.000 1.144 103 T CB -0.165 68.647 68.868 -0.093 0.000 0.864 103 T HN 0.334 nan 8.240 nan 0.000 0.444 104 E N 0.568 120.621 120.200 -0.246 0.000 2.072 104 E HA -0.027 4.323 4.350 0.000 0.000 0.191 104 E C 2.367 178.869 176.600 -0.163 0.000 0.985 104 E CA 0.452 56.662 56.400 -0.316 0.000 0.801 104 E CB -0.679 28.542 29.700 -0.799 0.000 0.750 104 E HN 0.226 nan 8.360 nan 0.000 0.452 105 V N 0.749 120.579 119.914 -0.139 0.000 2.343 105 V HA -0.282 3.839 4.120 0.000 0.000 0.247 105 V C 2.089 178.217 176.094 0.057 0.000 1.051 105 V CA 2.236 64.586 62.300 0.084 0.000 1.036 105 V CB -0.788 31.095 31.823 0.101 0.000 0.654 105 V HN 0.347 nan 8.190 nan 0.000 0.451 106 T N -0.556 114.008 114.554 0.016 0.000 2.821 106 T HA -0.209 4.141 4.350 0.000 0.000 0.267 106 T C 2.033 176.752 174.700 0.033 0.000 1.046 106 T CA 1.583 63.700 62.100 0.030 0.000 1.139 106 T CB -0.247 68.635 68.868 0.024 0.000 0.871 106 T HN 0.398 nan 8.240 nan 0.000 0.454 107 R N 0.957 121.466 120.500 0.015 0.000 2.075 107 R HA -0.130 4.210 4.340 0.000 0.000 0.232 107 R C 1.754 178.077 176.300 0.039 0.000 1.126 107 R CA 1.704 57.815 56.100 0.018 0.000 0.963 107 R CB -0.240 30.059 30.300 -0.002 0.000 0.858 107 R HN 0.266 nan 8.270 nan 0.000 0.435 108 D N 0.705 121.143 120.400 0.062 0.000 2.117 108 D HA -0.159 4.481 4.640 0.000 0.000 0.197 108 D C 2.015 178.348 176.300 0.056 0.000 0.987 108 D CA 1.078 55.124 54.000 0.077 0.000 0.829 108 D CB -0.184 40.693 40.800 0.129 0.000 0.961 108 D HN 0.266 nan 8.370 nan 0.000 0.460 109 L N -0.115 121.140 121.223 0.054 0.000 2.056 109 L HA -0.105 4.235 4.340 0.000 0.000 0.207 109 L C 2.583 179.473 176.870 0.033 0.000 1.078 109 L CA 0.810 55.674 54.840 0.039 0.000 0.749 109 L CB -0.272 41.810 42.059 0.038 0.000 0.901 109 L HN 0.006 nan 8.230 nan 0.000 0.433 110 M N -0.824 118.803 119.600 0.045 0.000 2.117 110 M HA -0.218 4.262 4.480 0.000 0.000 0.262 110 M C 2.149 178.471 176.300 0.038 0.000 1.065 110 M CA 1.725 57.059 55.300 0.056 0.000 1.114 110 M CB -0.341 32.301 32.600 0.070 0.000 1.361 110 M HN 0.198 nan 8.290 nan 0.000 0.408 111 E N 0.220 120.438 120.200 0.030 0.000 2.106 111 E HA -0.144 4.206 4.350 0.000 0.000 0.192 111 E C 2.112 178.721 176.600 0.016 0.000 0.984 111 E CA 1.163 57.576 56.400 0.022 0.000 0.806 111 E CB -0.128 29.586 29.700 0.024 0.000 0.750 111 E HN 0.509 nan 8.360 nan 0.000 0.458 112 A N 1.533 124.363 122.820 0.017 0.000 1.902 112 A HA -0.197 4.123 4.320 0.000 0.000 0.217 112 A C 2.103 179.680 177.584 -0.012 0.000 1.181 112 A CA 1.459 53.501 52.037 0.009 0.000 0.623 112 A CB -0.404 18.604 19.000 0.014 0.000 0.818 112 A HN 0.065 nan 8.150 nan 0.000 0.443 113 R N -0.383 120.104 120.500 -0.022 0.000 2.075 113 R HA -0.137 4.203 4.340 0.000 0.000 0.232 113 R C 2.208 178.469 176.300 -0.065 0.000 1.126 113 R CA 1.607 57.667 56.100 -0.066 0.000 0.963 113 R CB -0.255 30.015 30.300 -0.051 0.000 0.858 113 R HN 0.718 nan 8.270 nan 0.000 0.435 114 E N -0.166 120.023 120.200 -0.018 0.000 2.077 114 E HA -0.188 4.162 4.350 0.000 0.000 0.193 114 E C 1.731 178.323 176.600 -0.013 0.000 0.989 114 E CA 1.164 57.560 56.400 -0.007 0.000 0.800 114 E CB -0.092 29.617 29.700 0.014 0.000 0.746 114 E HN 0.466 nan 8.360 nan 0.000 0.452 115 A N 0.269 123.085 122.820 -0.008 0.000 1.972 115 A HA -0.179 4.141 4.320 0.000 0.000 0.219 115 A C 2.297 179.882 177.584 0.002 0.000 1.169 115 A CA 1.364 53.402 52.037 0.002 0.000 0.635 115 A CB -0.628 18.378 19.000 0.010 0.000 0.810 115 A HN 0.502 nan 8.150 nan 0.000 0.446 116 C N -1.404 117.883 119.300 -0.022 0.000 2.562 116 C HA 0.407 4.867 4.460 0.000 0.000 0.266 116 C C 1.999 176.962 174.990 -0.045 0.000 1.382 116 C CA 0.167 59.180 59.018 -0.008 0.000 1.742 116 C CB -1.168 26.541 27.740 -0.051 0.000 1.812 116 C HN 1.071 nan 8.230 nan 0.000 0.559 117 G N 0.815 109.574 108.800 -0.068 0.000 2.160 117 G HA2 -0.075 3.886 3.960 0.000 0.000 0.251 117 G HA3 -0.075 3.886 3.960 0.000 0.000 0.251 117 G C 0.153 174.995 174.900 -0.097 0.000 1.008 117 G CA 0.324 45.393 45.100 -0.050 0.000 0.724 117 G HN 0.919 nan 8.290 nan 0.000 0.514 118 A N -0.279 122.400 122.820 -0.235 0.000 2.366 118 A HA 0.701 5.021 4.320 0.000 0.000 0.249 118 A C 0.927 178.445 177.584 -0.110 0.000 1.084 118 A CA 0.885 52.775 52.037 -0.244 0.000 0.794 118 A CB 0.345 19.076 19.000 -0.448 0.000 1.034 118 A HN 0.882 nan 8.150 nan 0.000 0.491 119 T N 2.056 116.569 114.554 -0.069 0.000 2.851 119 T HA 0.479 4.829 4.350 0.000 0.000 0.298 119 T C -0.119 174.534 174.700 -0.078 0.000 0.977 119 T CA 0.394 62.466 62.100 -0.046 0.000 1.126 119 T CB 0.323 69.177 68.868 -0.024 0.000 0.916 119 T HN 0.610 nan 8.240 nan 0.000 0.529 120 T N 2.646 117.154 114.554 -0.076 0.000 3.011 120 T HA 0.396 4.746 4.350 0.000 0.000 0.303 120 T C -0.543 174.061 174.700 -0.161 0.000 0.997 120 T CA -0.593 61.407 62.100 -0.166 0.000 1.007 120 T CB 1.267 70.041 68.868 -0.157 0.000 1.017 120 T HN 0.343 nan 8.240 nan 0.000 0.443 121 V N 4.499 124.259 119.914 -0.256 0.000 2.293 121 V HA 0.381 4.501 4.120 0.000 0.000 0.275 121 V C -0.750 175.207 176.094 -0.228 0.000 1.021 121 V CA -0.839 61.362 62.300 -0.165 0.000 0.815 121 V CB -0.187 31.526 31.823 -0.183 0.000 1.025 121 V HN 0.788 nan 8.190 nan 0.000 0.448 122 Y N 2.375 122.659 120.300 -0.027 0.000 2.298 122 Y HA 0.269 4.819 4.550 0.000 0.000 0.329 122 Y C 1.318 177.216 175.900 -0.003 0.000 1.293 122 Y CA -0.095 57.994 58.100 -0.019 0.000 1.388 122 Y CB 0.539 38.997 38.460 -0.004 0.000 1.309 122 Y HN 0.635 nan 8.280 nan 0.000 0.544 123 Q N -0.604 119.297 119.800 0.169 0.000 2.475 123 Q HA -0.233 4.107 4.340 0.000 0.000 0.280 123 Q C -0.621 175.432 176.000 0.088 0.000 1.234 123 Q CA 0.343 56.204 55.803 0.098 0.000 0.873 123 Q CB -1.344 27.452 28.738 0.096 0.000 1.256 123 Q HN 0.635 nan 8.270 nan 0.000 0.475 124 A N 0.299 123.147 122.820 0.045 0.000 2.437 124 A HA 0.626 4.946 4.320 0.000 0.000 0.303 124 A C 0.508 178.145 177.584 0.088 0.000 1.324 124 A CA 0.482 52.564 52.037 0.076 0.000 0.983 124 A CB 0.292 19.187 19.000 -0.176 0.000 1.142 124 A HN 0.481 nan 8.150 nan 0.000 0.541 125 A N 2.453 125.355 122.820 0.138 0.000 2.293 125 A HA 0.628 4.948 4.320 0.000 0.000 0.302 125 A C 0.581 178.230 177.584 0.107 0.000 1.119 125 A CA -0.336 51.754 52.037 0.088 0.000 0.823 125 A CB -0.052 18.987 19.000 0.064 0.000 1.097 125 A HN 1.023 nan 8.150 nan 0.000 0.491 126 E N -0.400 119.837 120.200 0.062 0.000 2.228 126 E HA -0.135 4.215 4.350 0.000 0.000 0.213 126 E C -0.322 176.331 176.600 0.088 0.000 1.282 126 E CA 0.723 57.158 56.400 0.058 0.000 0.707 126 E CB -1.689 28.044 29.700 0.054 0.000 1.150 126 E HN 0.491 nan 8.360 nan 0.000 0.362 127 V N 1.353 121.313 119.914 0.076 0.000 2.599 127 V HA 0.090 4.210 4.120 0.000 0.000 0.300 127 V C 0.868 176.979 176.094 0.029 0.000 1.034 127 V CA 0.532 62.883 62.300 0.086 0.000 1.115 127 V CB 0.807 32.642 31.823 0.020 0.000 0.934 127 V HN 0.203 nan 8.190 nan 0.000 0.485 128 R N 3.953 124.472 120.500 0.031 0.000 2.686 128 R HA 0.616 4.956 4.340 0.000 0.000 0.283 128 R C -1.472 174.635 176.300 -0.322 0.000 0.978 128 R CA -0.980 55.034 56.100 -0.143 0.000 0.897 128 R CB 1.921 32.154 30.300 -0.113 0.000 1.192 128 R HN 0.401 nan 8.270 nan 0.000 0.457 129 L N 3.412 124.348 121.223 -0.478 0.000 2.317 129 L HA 0.486 4.826 4.340 0.000 0.000 0.281 129 L C 0.055 176.479 176.870 -0.744 0.000 1.024 129 L CA -0.222 54.358 54.840 -0.433 0.000 0.810 129 L CB 1.025 42.960 42.059 -0.208 0.000 1.240 129 L HN 0.442 nan 8.230 nan 0.000 0.427 130 H N 1.602 120.447 119.070 -0.375 0.000 2.821 130 H HA 0.292 4.848 4.556 0.000 0.000 0.373 130 H C -0.761 174.321 175.328 -0.409 0.000 1.165 130 H CA -0.795 54.940 56.048 -0.521 0.000 1.154 130 H CB 1.823 30.891 29.762 -1.157 0.000 1.765 130 H HN 0.493 nan 8.280 nan 0.000 0.549 131 D N 1.246 121.588 120.400 -0.096 0.000 2.686 131 D HA -0.171 4.469 4.640 0.000 0.000 0.235 131 D C 1.291 177.569 176.300 -0.037 0.000 1.160 131 D CA 0.436 54.426 54.000 -0.016 0.000 0.645 131 D CB -1.179 39.667 40.800 0.078 0.000 1.039 131 D HN 0.500 nan 8.370 nan 0.000 0.423 132 L N -0.548 120.639 121.223 -0.059 0.000 2.187 132 L HA -0.223 4.117 4.340 0.000 0.000 0.213 132 L C 2.218 178.999 176.870 -0.149 0.000 1.100 132 L CA 1.404 56.191 54.840 -0.089 0.000 0.765 132 L CB -0.224 41.802 42.059 -0.055 0.000 0.904 132 L HN 0.279 nan 8.230 nan 0.000 0.437 133 Q N -0.747 118.976 119.800 -0.127 0.000 2.282 133 Q HA 0.155 4.495 4.340 0.000 0.000 0.206 133 Q C 1.083 177.045 176.000 -0.064 0.000 0.878 133 Q CA -0.023 55.698 55.803 -0.136 0.000 0.944 133 Q CB 0.668 29.323 28.738 -0.137 0.000 1.100 133 Q HN 0.450 nan 8.270 nan 0.000 0.509 134 G N 1.581 110.362 108.800 -0.033 0.000 2.621 134 G HA2 -0.004 3.956 3.960 0.000 0.000 0.271 134 G HA3 -0.004 3.956 3.960 0.000 0.000 0.271 134 G C 0.468 175.357 174.900 -0.018 0.000 1.236 134 G CA -0.284 44.812 45.100 -0.007 0.000 0.958 134 G HN 0.317 nan 8.290 nan 0.000 0.512 135 E N -1.478 118.714 120.200 -0.012 0.000 2.442 135 E HA 0.080 4.430 4.350 0.000 0.000 0.195 135 E C 0.610 177.187 176.600 -0.038 0.000 1.030 135 E CA 0.218 56.599 56.400 -0.032 0.000 0.869 135 E CB 0.227 29.912 29.700 -0.024 0.000 0.857 135 E HN 0.332 nan 8.360 nan 0.000 0.505 136 R N 2.053 122.555 120.500 0.003 0.000 2.585 136 R HA 0.289 4.629 4.340 0.000 0.000 0.278 136 R C -2.564 173.803 176.300 0.111 0.000 1.663 136 R CA -1.730 54.390 56.100 0.033 0.000 1.592 136 R CB 1.162 31.486 30.300 0.039 0.000 1.200 136 R HN 0.177 nan 8.270 nan 0.000 0.611 137 P HA 0.081 nan 4.420 nan 0.000 0.274 137 P C -1.186 176.250 177.300 0.226 0.000 1.246 137 P CA -0.094 63.067 63.100 0.101 0.000 0.795 137 P CB 0.676 32.390 31.700 0.022 0.000 1.006 138 Y N -2.421 117.939 120.300 0.101 0.000 2.638 138 Y HA 0.679 5.229 4.550 0.000 0.000 0.335 138 Y C -1.643 174.391 175.900 0.222 0.000 1.155 138 Y CA -1.434 56.741 58.100 0.125 0.000 1.046 138 Y CB 0.622 39.131 38.460 0.081 0.000 1.303 138 Y HN 0.093 nan 8.280 nan 0.000 0.460 139 V N 1.833 121.970 119.914 0.371 0.000 2.604 139 V HA 0.741 4.861 4.120 0.000 0.000 0.305 139 V C -0.430 175.945 176.094 0.469 0.000 1.043 139 V CA -0.313 62.180 62.300 0.321 0.000 0.888 139 V CB 1.885 33.832 31.823 0.207 0.000 0.995 139 V HN 1.027 nan 8.190 nan 0.000 0.429 140 T N 1.503 116.338 114.554 0.468 0.000 2.885 140 T HA 0.920 5.270 4.350 0.000 0.000 0.285 140 T C -0.826 174.128 174.700 0.423 0.000 1.019 140 T CA -0.554 61.780 62.100 0.391 0.000 1.010 140 T CB 1.929 70.990 68.868 0.323 0.000 1.022 140 T HN 0.778 nan 8.240 nan 0.000 0.466 141 F N -1.384 118.619 119.950 0.089 0.000 2.745 141 F HA 0.825 5.353 4.527 0.000 0.000 0.316 141 F C -1.241 174.584 175.800 0.041 0.000 1.155 141 F CA -1.377 56.654 58.000 0.052 0.000 0.937 141 F CB 1.158 40.179 39.000 0.034 0.000 1.361 141 F HN 0.594 nan 8.300 nan 0.000 0.472 142 E N 0.801 121.099 120.200 0.162 0.000 2.210 142 E HA 0.541 4.891 4.350 0.000 0.000 0.266 142 E C -1.423 175.259 176.600 0.135 0.000 0.883 142 E CA -1.079 55.341 56.400 0.033 0.000 0.761 142 E CB 2.832 32.557 29.700 0.041 0.000 1.156 142 E HN 0.603 nan 8.360 nan 0.000 0.412 143 R N 2.385 122.920 120.500 0.059 0.000 2.502 143 R HA 0.120 4.460 4.340 0.000 0.000 0.300 143 R C -1.227 175.100 176.300 0.046 0.000 0.984 143 R CA -0.426 55.739 56.100 0.110 0.000 0.882 143 R CB 0.517 30.913 30.300 0.161 0.000 1.180 143 R HN 0.660 nan 8.270 nan 0.000 0.444 144 D N 2.898 123.328 120.400 0.049 0.000 2.692 144 D HA -0.221 4.419 4.640 0.000 0.000 0.233 144 D C 0.738 177.045 176.300 0.013 0.000 1.172 144 D CA 1.462 55.480 54.000 0.029 0.000 0.636 144 D CB -1.274 39.544 40.800 0.029 0.000 1.028 144 D HN 0.990 nan 8.370 nan 0.000 0.419 145 G N -0.606 108.199 108.800 0.010 0.000 2.317 145 G HA2 -0.318 3.642 3.960 0.000 0.000 0.227 145 G HA3 -0.318 3.642 3.960 0.000 0.000 0.227 145 G C 0.030 174.919 174.900 -0.017 0.000 1.042 145 G CA 0.203 45.302 45.100 -0.002 0.000 0.623 145 G HN 1.054 nan 8.290 nan 0.000 0.509 146 E N 0.569 120.750 120.200 -0.031 0.000 2.197 146 E HA 0.681 5.032 4.350 0.000 0.000 0.281 146 E C -0.086 176.449 176.600 -0.107 0.000 0.995 146 E CA -1.078 55.287 56.400 -0.059 0.000 0.808 146 E CB 1.480 31.144 29.700 -0.059 0.000 1.093 146 E HN 0.222 nan 8.360 nan 0.000 0.394 147 R N 3.984 124.418 120.500 -0.110 0.000 2.248 147 R HA 0.275 4.616 4.340 0.000 0.000 0.328 147 R C -1.089 175.067 176.300 -0.239 0.000 1.067 147 R CA -0.122 55.884 56.100 -0.156 0.000 0.924 147 R CB -0.015 30.237 30.300 -0.081 0.000 1.013 147 R HN 0.639 nan 8.270 nan 0.000 0.454 148 L N 3.749 124.692 121.223 -0.467 0.000 2.334 148 L HA 0.639 4.979 4.340 0.000 0.000 0.270 148 L C 0.267 176.884 176.870 -0.422 0.000 1.018 148 L CA -1.147 53.389 54.840 -0.507 0.000 0.811 148 L CB 1.725 43.341 42.059 -0.737 0.000 1.271 148 L HN 0.527 nan 8.230 nan 0.000 0.443 149 R N 1.697 122.090 120.500 -0.177 0.000 2.562 149 R HA 0.666 5.006 4.340 0.000 0.000 0.298 149 R C -1.770 174.605 176.300 0.124 0.000 0.961 149 R CA -0.727 55.383 56.100 0.016 0.000 0.881 149 R CB 1.819 32.088 30.300 -0.052 0.000 1.159 149 R HN 0.502 nan 8.270 nan 0.000 0.450 150 L N 3.839 125.225 121.223 0.273 0.000 2.349 150 L HA 0.467 4.807 4.340 0.000 0.000 0.278 150 L C -1.328 175.671 176.870 0.215 0.000 0.996 150 L CA -0.257 54.735 54.840 0.253 0.000 0.825 150 L CB 1.821 44.074 42.059 0.323 0.000 1.243 150 L HN 0.649 nan 8.230 nan 0.000 0.412 151 D N 4.488 124.971 120.400 0.138 0.000 2.175 151 D HA 0.604 5.244 4.640 0.000 0.000 0.248 151 D C -0.563 175.801 176.300 0.107 0.000 1.047 151 D CA 0.094 54.170 54.000 0.127 0.000 0.883 151 D CB 1.758 42.592 40.800 0.055 0.000 1.180 151 D HN 0.834 nan 8.370 nan 0.000 0.438 152 C N -0.249 119.113 119.300 0.103 0.000 3.336 152 C HA 0.436 4.896 4.460 0.000 0.000 0.339 152 C C 0.567 175.566 174.990 0.015 0.000 1.468 152 C CA -0.664 58.398 59.018 0.074 0.000 1.287 152 C CB 1.465 29.263 27.740 0.097 0.000 1.682 152 C HN 0.496 nan 8.230 nan 0.000 0.451 153 D N -0.684 119.698 120.400 -0.030 0.000 2.323 153 D HA 0.212 4.852 4.640 0.000 0.000 0.218 153 D C -0.357 175.636 176.300 -0.511 0.000 0.973 153 D CA 1.640 55.463 54.000 -0.294 0.000 0.890 153 D CB 0.113 40.719 40.800 -0.323 0.000 1.011 153 D HN 0.669 nan 8.370 nan 0.000 0.499 154 Y N -0.668 119.724 120.300 0.153 0.000 2.581 154 Y HA 0.527 5.077 4.550 0.000 0.000 0.345 154 Y C -0.393 175.592 175.900 0.142 0.000 1.036 154 Y CA -0.998 57.203 58.100 0.169 0.000 1.042 154 Y CB 1.929 40.508 38.460 0.198 0.000 1.289 154 Y HN -0.344 nan 8.280 nan 0.000 0.471 155 I N 1.806 122.574 120.570 0.330 0.000 2.466 155 I HA 0.703 4.873 4.170 0.000 0.000 0.289 155 I C -0.772 175.470 176.117 0.209 0.000 1.026 155 I CA -0.994 60.422 61.300 0.195 0.000 1.078 155 I CB 1.925 39.988 38.000 0.105 0.000 1.249 155 I HN 0.709 nan 8.210 nan 0.000 0.429 156 A N 4.466 127.369 122.820 0.138 0.000 2.273 156 A HA 0.708 5.028 4.320 0.000 0.000 0.315 156 A C 0.233 177.856 177.584 0.065 0.000 1.256 156 A CA -0.555 51.549 52.037 0.112 0.000 0.851 156 A CB 0.719 19.756 19.000 0.062 0.000 1.172 156 A HN 0.858 nan 8.150 nan 0.000 0.508 157 G N 0.845 109.684 108.800 0.065 0.000 2.444 157 G HA2 0.411 4.371 3.960 0.000 0.000 0.303 157 G HA3 0.411 4.371 3.960 0.000 0.000 0.303 157 G C 0.050 174.965 174.900 0.025 0.000 1.032 157 G CA -0.142 44.976 45.100 0.029 0.000 1.137 157 G HN 0.756 nan 8.290 nan 0.000 0.430 158 C N 2.937 122.243 119.300 0.009 0.000 2.557 158 C HA 0.208 4.668 4.460 0.000 0.000 0.281 158 C C 0.755 175.743 174.990 -0.003 0.000 1.490 158 C CA -0.995 58.028 59.018 0.008 0.000 1.771 158 C CB -0.633 27.113 27.740 0.010 0.000 2.887 158 C HN 0.812 nan 8.230 nan 0.000 0.527 159 D N -0.078 120.315 120.400 -0.012 0.000 2.395 159 D HA 0.356 4.996 4.640 0.000 0.000 0.226 159 D C 1.075 177.372 176.300 -0.004 0.000 1.146 159 D CA 0.393 54.385 54.000 -0.013 0.000 0.830 159 D CB -0.209 40.574 40.800 -0.028 0.000 0.958 159 D HN 0.497 nan 8.370 nan 0.000 0.501 160 G N 0.458 109.259 108.800 0.001 0.000 2.804 160 G HA2 -0.356 3.604 3.960 0.000 0.000 0.230 160 G HA3 -0.356 3.604 3.960 0.000 0.000 0.230 160 G C 0.297 175.192 174.900 -0.008 0.000 1.386 160 G CA -0.203 44.910 45.100 0.022 0.000 0.875 160 G HN 0.167 nan 8.290 nan 0.000 0.557 161 F N 0.336 120.179 119.950 -0.179 0.000 2.202 161 F HA -0.029 4.498 4.527 0.000 0.000 0.301 161 F C 2.325 177.852 175.800 -0.456 0.000 1.082 161 F CA 2.624 60.402 58.000 -0.370 0.000 1.313 161 F CB -0.103 38.607 39.000 -0.483 0.000 1.024 161 F HN 0.504 nan 8.300 nan 0.000 0.495 162 H N -0.809 118.173 119.070 -0.146 0.000 2.519 162 H HA 0.302 4.858 4.556 0.000 0.000 0.289 162 H C 1.196 176.430 175.328 -0.157 0.000 1.040 162 H CA 0.037 55.965 56.048 -0.199 0.000 1.165 162 H CB -0.451 29.266 29.762 -0.075 0.000 1.462 162 H HN 0.194 nan 8.280 nan 0.000 0.555 163 G N 0.040 108.787 108.800 -0.087 0.000 2.634 163 G HA2 0.079 4.039 3.960 0.000 0.000 0.255 163 G HA3 0.079 4.039 3.960 0.000 0.000 0.255 163 G C 0.880 175.729 174.900 -0.085 0.000 1.205 163 G CA -0.350 44.712 45.100 -0.064 0.000 0.884 163 G HN 0.336 nan 8.290 nan 0.000 0.549 164 I N 0.326 120.857 120.570 -0.065 0.000 2.716 164 I HA -0.053 4.117 4.170 0.000 0.000 0.259 164 I C 2.849 178.921 176.117 -0.074 0.000 1.172 164 I CA 1.705 62.963 61.300 -0.070 0.000 1.478 164 I CB -0.156 37.808 38.000 -0.059 0.000 1.104 164 I HN 0.535 nan 8.210 nan 0.000 0.439 165 S N 0.817 116.479 115.700 -0.063 0.000 2.359 165 S HA -0.307 4.163 4.470 0.000 0.000 0.224 165 S C 2.352 176.921 174.600 -0.051 0.000 1.035 165 S CA 1.540 59.711 58.200 -0.050 0.000 1.018 165 S CB -0.850 62.334 63.200 -0.026 0.000 0.876 165 S HN 0.570 nan 8.310 nan 0.000 0.448 166 R N 0.679 121.143 120.500 -0.060 0.000 2.152 166 R HA -0.023 4.317 4.340 0.000 0.000 0.232 166 R C 2.117 178.374 176.300 -0.072 0.000 1.117 166 R CA 1.261 57.330 56.100 -0.052 0.000 0.981 166 R CB -0.201 30.071 30.300 -0.047 0.000 0.870 166 R HN 0.418 nan 8.270 nan 0.000 0.451 167 Q N -0.287 119.458 119.800 -0.092 0.000 2.436 167 Q HA 0.009 4.349 4.340 0.000 0.000 0.209 167 Q C 1.543 177.491 176.000 -0.087 0.000 0.965 167 Q CA 0.967 56.716 55.803 -0.091 0.000 0.910 167 Q CB 0.408 29.090 28.738 -0.094 0.000 0.980 167 Q HN 0.249 nan 8.270 nan 0.000 0.491 168 S N 0.046 115.695 115.700 -0.085 0.000 2.558 168 S HA 0.168 4.638 4.470 0.000 0.000 0.217 168 S C 0.902 175.446 174.600 -0.094 0.000 0.975 168 S CA -0.057 58.091 58.200 -0.086 0.000 0.912 168 S CB 0.308 63.457 63.200 -0.085 0.000 0.776 168 S HN 0.248 nan 8.310 nan 0.000 0.526 169 I N 2.939 123.431 120.570 -0.129 0.000 2.365 169 I HA 0.250 4.420 4.170 0.000 0.000 0.291 169 I C -2.578 173.383 176.117 -0.261 0.000 1.004 169 I CA -2.620 58.517 61.300 -0.273 0.000 1.311 169 I CB 0.852 38.715 38.000 -0.228 0.000 1.401 169 I HN -0.186 nan 8.210 nan 0.000 0.491 170 P HA -0.034 nan 4.420 nan 0.000 0.260 170 P C 0.535 177.738 177.300 -0.162 0.000 1.185 170 P CA 0.139 63.122 63.100 -0.195 0.000 0.763 170 P CB 0.850 32.441 31.700 -0.182 0.000 0.776 171 A N 4.549 127.303 122.820 -0.109 0.000 1.997 171 A HA -0.279 4.041 4.320 0.000 0.000 0.221 171 A C 1.775 179.311 177.584 -0.082 0.000 1.172 171 A CA 1.735 53.721 52.037 -0.086 0.000 0.645 171 A CB -0.851 18.111 19.000 -0.064 0.000 0.813 171 A HN 0.622 nan 8.150 nan 0.000 0.454 172 E N -1.021 119.132 120.200 -0.078 0.000 2.338 172 E HA -0.112 4.238 4.350 0.000 0.000 0.197 172 E C 1.827 178.389 176.600 -0.064 0.000 1.007 172 E CA 0.391 56.752 56.400 -0.064 0.000 0.849 172 E CB -0.047 29.622 29.700 -0.050 0.000 0.774 172 E HN 0.386 nan 8.360 nan 0.000 0.506 173 R N 0.142 120.589 120.500 -0.088 0.000 2.276 173 R HA 0.155 4.495 4.340 0.000 0.000 0.196 173 R C 0.655 176.921 176.300 -0.056 0.000 0.961 173 R CA 0.290 56.346 56.100 -0.073 0.000 1.024 173 R CB 0.089 30.311 30.300 -0.129 0.000 0.940 173 R HN 0.159 nan 8.270 nan 0.000 0.480 174 L N 0.812 121.994 121.223 -0.069 0.000 2.334 174 L HA 0.395 4.735 4.340 0.000 0.000 0.275 174 L C 0.153 176.978 176.870 -0.075 0.000 1.036 174 L CA -0.541 54.266 54.840 -0.054 0.000 0.807 174 L CB 1.492 43.517 42.059 -0.056 0.000 1.231 174 L HN -0.266 nan 8.230 nan 0.000 0.438 175 K N 1.872 122.227 120.400 -0.075 0.000 2.450 175 K HA 0.535 4.855 4.320 0.000 0.000 0.257 175 K C -1.420 175.007 176.600 -0.289 0.000 0.953 175 K CA -0.523 55.653 56.287 -0.186 0.000 0.844 175 K CB 1.856 34.298 32.500 -0.097 0.000 1.103 175 K HN 0.310 nan 8.250 nan 0.000 0.429 176 V N 5.157 124.823 119.914 -0.413 0.000 2.427 176 V HA 0.479 4.599 4.120 0.000 0.000 0.286 176 V C -0.769 174.971 176.094 -0.590 0.000 1.034 176 V CA -0.620 61.428 62.300 -0.420 0.000 0.893 176 V CB 0.905 32.585 31.823 -0.239 0.000 0.982 176 V HN 0.562 nan 8.190 nan 0.000 0.452 177 F N 2.966 122.791 119.950 -0.208 0.000 2.460 177 F HA 0.646 5.173 4.527 0.000 0.000 0.341 177 F C 0.092 175.833 175.800 -0.098 0.000 1.130 177 F CA -0.385 57.583 58.000 -0.054 0.000 0.962 177 F CB 1.657 40.754 39.000 0.161 0.000 1.171 177 F HN 0.529 nan 8.300 nan 0.000 0.436 178 E N 3.376 123.646 120.200 0.118 0.000 2.343 178 E HA 0.571 4.921 4.350 0.000 0.000 0.278 178 E C -1.584 175.050 176.600 0.057 0.000 0.910 178 E CA -0.987 55.492 56.400 0.131 0.000 0.757 178 E CB 2.328 32.157 29.700 0.215 0.000 1.218 178 E HN 0.707 nan 8.360 nan 0.000 0.435 179 R N 3.278 123.782 120.500 0.006 0.000 2.574 179 R HA 0.492 4.832 4.340 0.000 0.000 0.288 179 R C -1.887 174.260 176.300 -0.255 0.000 1.004 179 R CA -0.601 55.405 56.100 -0.158 0.000 0.895 179 R CB 1.844 31.991 30.300 -0.254 0.000 1.191 179 R HN 0.291 nan 8.270 nan 0.000 0.444 180 V N 5.192 124.936 119.914 -0.282 0.000 2.398 180 V HA 0.385 4.505 4.120 0.000 0.000 0.286 180 V C -0.792 175.053 176.094 -0.416 0.000 1.026 180 V CA -0.614 61.538 62.300 -0.246 0.000 0.868 180 V CB 1.143 32.889 31.823 -0.128 0.000 0.982 180 V HN 0.635 nan 8.190 nan 0.000 0.443 181 Y N 5.767 125.898 120.300 -0.281 0.000 2.320 181 Y HA 0.378 4.928 4.550 0.000 0.000 0.324 181 Y C -1.370 174.157 175.900 -0.621 0.000 1.190 181 Y CA -2.243 55.526 58.100 -0.551 0.000 1.215 181 Y CB 1.034 38.954 38.460 -0.899 0.000 1.221 181 Y HN 0.440 nan 8.280 nan 0.000 0.486 182 P HA 0.084 nan 4.420 nan 0.000 0.235 182 P C -1.318 175.873 177.300 -0.181 0.000 1.725 182 P CA 0.436 63.376 63.100 -0.266 0.000 0.894 182 P CB -0.674 30.975 31.700 -0.084 0.000 1.704 183 F N -3.140 116.803 119.950 -0.013 0.000 2.807 183 F HA 0.770 5.297 4.527 0.000 0.000 0.316 183 F C -0.561 175.227 175.800 -0.019 0.000 1.162 183 F CA -1.578 56.411 58.000 -0.019 0.000 0.910 183 F CB 0.329 39.296 39.000 -0.055 0.000 1.314 183 F HN -0.044 nan 8.300 nan 0.000 0.454 184 G N -0.945 108.072 108.800 0.360 0.000 2.818 184 G HA2 0.565 4.525 3.960 0.000 0.000 0.286 184 G HA3 0.565 4.525 3.960 0.000 0.000 0.286 184 G C -2.626 172.532 174.900 0.429 0.000 1.364 184 G CA -0.837 44.416 45.100 0.255 0.000 0.938 184 G HN 0.577 nan 8.290 nan 0.000 0.490 185 W N 0.006 121.354 121.300 0.080 0.000 2.529 185 W HA 0.574 5.234 4.660 0.000 0.000 0.321 185 W C -0.679 175.904 176.519 0.106 0.000 1.047 185 W CA -1.188 56.226 57.345 0.114 0.000 1.216 185 W CB 1.674 31.192 29.460 0.097 0.000 1.357 185 W HN 0.314 nan 8.180 nan 0.000 0.489 186 L N 4.258 125.631 121.223 0.251 0.000 2.255 186 L HA 0.802 5.142 4.340 0.000 0.000 0.289 186 L C 0.166 177.145 176.870 0.181 0.000 1.046 186 L CA -0.215 54.672 54.840 0.077 0.000 0.816 186 L CB 0.377 42.303 42.059 -0.222 0.000 1.197 186 L HN 0.411 nan 8.230 nan 0.000 0.427 187 G N 5.211 114.071 108.800 0.099 0.000 2.389 187 G HA2 0.592 4.552 3.960 0.000 0.000 0.328 187 G HA3 0.592 4.552 3.960 0.000 0.000 0.328 187 G C -1.710 172.913 174.900 -0.461 0.000 1.133 187 G CA -0.616 44.363 45.100 -0.202 0.000 0.891 187 G HN 0.754 nan 8.290 nan 0.000 0.485 188 L N 2.006 122.828 121.223 -0.667 0.000 2.439 188 L HA 0.626 4.966 4.340 0.000 0.000 0.270 188 L C -1.402 175.211 176.870 -0.428 0.000 0.972 188 L CA -0.997 53.413 54.840 -0.716 0.000 0.836 188 L CB 1.912 43.105 42.059 -1.444 0.000 1.255 188 L HN 0.456 nan 8.230 nan 0.000 0.404 189 L N 5.261 126.314 121.223 -0.283 0.000 2.295 189 L HA 0.901 5.241 4.340 0.000 0.000 0.285 189 L C -0.493 176.342 176.870 -0.057 0.000 1.035 189 L CA 0.148 54.894 54.840 -0.158 0.000 0.806 189 L CB 1.445 43.422 42.059 -0.135 0.000 1.214 189 L HN 0.713 nan 8.230 nan 0.000 0.426 190 A N 3.106 125.953 122.820 0.044 0.000 2.515 190 A HA 0.514 4.834 4.320 0.000 0.000 0.298 190 A C -0.975 176.668 177.584 0.098 0.000 1.059 190 A CA -0.623 51.493 52.037 0.131 0.000 0.698 190 A CB 1.058 20.270 19.000 0.354 0.000 1.289 190 A HN 0.591 nan 8.150 nan 0.000 0.404 191 D N 2.307 122.752 120.400 0.076 0.000 2.845 191 D HA 0.327 4.967 4.640 0.000 0.000 0.235 191 D C 0.016 176.349 176.300 0.055 0.000 1.158 191 D CA 0.686 54.715 54.000 0.048 0.000 0.990 191 D CB 0.001 40.818 40.800 0.029 0.000 1.094 191 D HN 0.641 nan 8.370 nan 0.000 0.486 192 T N -1.973 112.629 114.554 0.079 0.000 2.906 192 T HA 0.626 4.976 4.350 0.000 0.000 0.295 192 T C -2.965 171.778 174.700 0.071 0.000 1.061 192 T CA -2.454 59.684 62.100 0.063 0.000 1.000 192 T CB 2.425 71.331 68.868 0.065 0.000 1.103 192 T HN -0.221 nan 8.240 nan 0.000 0.486 193 P HA 0.272 nan 4.420 nan 0.000 0.271 193 P C -2.346 175.006 177.300 0.087 0.000 1.216 193 P CA -1.128 62.004 63.100 0.053 0.000 0.776 193 P CB -0.320 31.399 31.700 0.033 0.000 0.881 194 P HA -0.049 nan 4.420 nan 0.000 0.269 194 P C 0.826 178.202 177.300 0.126 0.000 1.215 194 P CA 0.018 63.178 63.100 0.101 0.000 0.780 194 P CB 0.883 32.606 31.700 0.039 0.000 0.898 195 V N 0.836 120.864 119.914 0.189 0.000 2.913 195 V HA -0.054 4.066 4.120 0.000 0.000 0.260 195 V C 0.925 177.079 176.094 0.100 0.000 1.098 195 V CA 2.004 64.388 62.300 0.140 0.000 1.121 195 V CB -0.306 31.621 31.823 0.173 0.000 0.714 195 V HN 0.776 nan 8.190 nan 0.000 0.487 196 S N -2.009 113.748 115.700 0.095 0.000 2.596 196 S HA 0.337 4.807 4.470 0.000 0.000 0.270 196 S C 0.485 175.135 174.600 0.084 0.000 1.155 196 S CA -0.132 58.124 58.200 0.094 0.000 0.827 196 S CB 1.210 64.434 63.200 0.040 0.000 1.130 196 S HN 0.597 nan 8.310 nan 0.000 0.467 197 H N 1.074 120.130 119.070 -0.024 0.000 2.551 197 H HA 0.442 4.998 4.556 0.000 0.000 0.266 197 H C -0.013 175.196 175.328 -0.198 0.000 0.977 197 H CA 0.195 56.200 56.048 -0.072 0.000 1.163 197 H CB 0.195 29.910 29.762 -0.078 0.000 1.381 197 H HN 0.545 nan 8.280 nan 0.000 0.581 198 E N 0.341 120.221 120.200 -0.534 0.000 2.416 198 E HA 0.375 4.725 4.350 0.000 0.000 0.273 198 E C -0.999 175.552 176.600 -0.082 0.000 0.935 198 E CA -1.273 54.876 56.400 -0.418 0.000 0.784 198 E CB 2.378 31.767 29.700 -0.518 0.000 1.301 198 E HN -0.056 nan 8.360 nan 0.000 0.454 199 L N 1.548 122.829 121.223 0.097 0.000 2.452 199 L HA 0.263 4.603 4.340 0.000 0.000 0.267 199 L C -0.267 176.635 176.870 0.054 0.000 1.188 199 L CA 0.711 55.598 54.840 0.078 0.000 0.821 199 L CB 0.175 42.324 42.059 0.150 0.000 1.102 199 L HN 0.396 nan 8.230 nan 0.000 0.470 200 I N 2.458 123.012 120.570 -0.026 0.000 2.439 200 I HA 0.238 4.408 4.170 0.000 0.000 0.285 200 I C -1.179 174.896 176.117 -0.070 0.000 1.021 200 I CA -0.629 60.680 61.300 0.016 0.000 1.091 200 I CB 1.109 39.106 38.000 -0.006 0.000 1.242 200 I HN 0.344 nan 8.210 nan 0.000 0.439 201 Y N 4.689 124.978 120.300 -0.019 0.000 2.320 201 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 201 Y C 0.456 176.315 175.900 -0.069 0.000 1.055 201 Y CA -0.576 57.505 58.100 -0.032 0.000 1.143 201 Y CB 1.764 40.286 38.460 0.104 0.000 1.193 201 Y HN 0.569 nan 8.280 nan 0.000 0.477 202 A N 3.704 126.462 122.820 -0.103 0.000 2.343 202 A HA 0.432 4.752 4.320 0.000 0.000 0.308 202 A C -0.986 176.591 177.584 -0.012 0.000 1.092 202 A CA -0.873 51.132 52.037 -0.053 0.000 0.751 202 A CB 0.789 19.710 19.000 -0.132 0.000 1.203 202 A HN 0.688 nan 8.150 nan 0.000 0.452 203 N N 2.383 121.142 118.700 0.098 0.000 2.437 203 N HA 0.235 4.975 4.740 0.000 0.000 0.259 203 N C -1.179 174.406 175.510 0.126 0.000 0.983 203 N CA 0.020 53.127 53.050 0.095 0.000 0.937 203 N CB 0.546 39.080 38.487 0.077 0.000 1.122 203 N HN 0.825 nan 8.380 nan 0.000 0.499 204 H N 3.539 122.602 119.070 -0.012 0.000 2.821 204 H HA 0.349 4.906 4.556 0.000 0.000 0.373 204 H C -2.043 173.282 175.328 -0.005 0.000 1.165 204 H CA -1.578 54.461 56.048 -0.015 0.000 1.154 204 H CB 2.585 32.313 29.762 -0.056 0.000 1.765 204 H HN 0.278 nan 8.280 nan 0.000 0.549 205 P HA -0.108 nan 4.420 nan 0.000 0.217 205 P C 0.983 178.280 177.300 -0.005 0.000 1.148 205 P CA 1.523 64.493 63.100 -0.216 0.000 0.828 205 P CB 0.188 31.702 31.700 -0.309 0.000 0.783 206 R N -1.584 119.037 120.500 0.203 0.000 2.236 206 R HA 0.288 4.628 4.340 0.000 0.000 0.208 206 R C 1.065 177.430 176.300 0.108 0.000 1.036 206 R CA 0.697 56.912 56.100 0.190 0.000 1.001 206 R CB -0.240 30.194 30.300 0.224 0.000 0.896 206 R HN 0.226 nan 8.270 nan 0.000 0.464 207 G N 0.209 109.066 108.800 0.095 0.000 2.351 207 G HA2 -0.081 3.879 3.960 0.000 0.000 0.353 207 G HA3 -0.081 3.879 3.960 0.000 0.000 0.353 207 G C -1.381 173.516 174.900 -0.005 0.000 1.358 207 G CA -1.003 44.108 45.100 0.018 0.000 0.995 207 G HN 0.093 nan 8.290 nan 0.000 0.611 208 F N 1.248 121.038 119.950 -0.266 0.000 2.506 208 F HA 0.649 5.176 4.527 0.000 0.000 0.351 208 F C 0.483 176.072 175.800 -0.352 0.000 1.136 208 F CA 0.767 58.538 58.000 -0.382 0.000 1.298 208 F CB 0.977 39.530 39.000 -0.746 0.000 1.145 208 F HN 1.268 nan 8.300 nan 0.000 0.593 209 A N 6.117 128.179 122.820 -1.264 0.000 2.486 209 A HA 0.711 5.032 4.320 0.000 0.000 0.300 209 A C -2.266 174.517 177.584 -1.335 0.000 1.048 209 A CA -0.692 50.703 52.037 -1.069 0.000 0.696 209 A CB 1.525 20.194 19.000 -0.550 0.000 1.278 209 A HN 0.934 nan 8.150 nan 0.000 0.405 210 L N 1.580 122.247 121.223 -0.927 0.000 2.438 210 L HA 0.715 5.055 4.340 0.000 0.000 0.270 210 L C -1.297 175.432 176.870 -0.235 0.000 0.972 210 L CA -0.296 54.150 54.840 -0.655 0.000 0.831 210 L CB 1.513 43.169 42.059 -0.672 0.000 1.273 210 L HN 0.659 nan 8.230 nan 0.000 0.405 211 C N 3.423 122.618 119.300 -0.176 0.000 2.251 211 C HA 0.811 5.271 4.460 0.000 0.000 0.323 211 C C 0.728 175.604 174.990 -0.191 0.000 1.241 211 C CA -0.252 58.731 59.018 -0.057 0.000 1.601 211 C CB -0.084 27.721 27.740 0.107 0.000 2.251 211 C HN 0.922 nan 8.230 nan 0.000 0.488 212 S N 1.849 117.356 115.700 -0.322 0.000 2.837 212 S HA 0.825 5.295 4.470 0.000 0.000 0.314 212 S C -1.235 173.213 174.600 -0.253 0.000 1.098 212 S CA -0.394 57.690 58.200 -0.193 0.000 0.903 212 S CB 1.516 64.674 63.200 -0.071 0.000 1.310 212 S HN 0.884 nan 8.310 nan 0.000 0.581 213 Q N -0.478 119.250 119.800 -0.119 0.000 2.630 213 Q HA 0.576 4.916 4.340 0.000 0.000 0.295 213 Q C -0.828 175.147 176.000 -0.043 0.000 0.944 213 Q CA -1.011 54.739 55.803 -0.089 0.000 0.766 213 Q CB 0.943 29.681 28.738 0.001 0.000 1.471 213 Q HN 0.425 nan 8.270 nan 0.000 0.416 214 R N -0.269 120.215 120.500 -0.027 0.000 2.383 214 R HA 0.335 4.675 4.340 0.000 0.000 0.205 214 R C 0.345 176.661 176.300 0.026 0.000 0.875 214 R CA 1.320 57.411 56.100 -0.015 0.000 1.039 214 R CB 1.287 31.562 30.300 -0.043 0.000 1.267 214 R HN 0.900 nan 8.270 nan 0.000 0.635 215 S N -2.061 113.660 115.700 0.035 0.000 2.755 215 S HA 0.467 4.937 4.470 0.000 0.000 0.286 215 S C 0.390 175.025 174.600 0.058 0.000 1.207 215 S CA -0.105 58.131 58.200 0.060 0.000 0.892 215 S CB 0.799 64.029 63.200 0.050 0.000 1.240 215 S HN -0.013 nan 8.310 nan 0.000 0.525 216 A N 0.565 123.421 122.820 0.059 0.000 2.119 216 A HA 0.231 4.551 4.320 0.000 0.000 0.217 216 A C 1.630 179.238 177.584 0.041 0.000 1.153 216 A CA 1.734 53.803 52.037 0.053 0.000 0.692 216 A CB -1.123 17.906 19.000 0.048 0.000 0.799 216 A HN 1.547 nan 8.150 nan 0.000 0.458 217 T N -4.068 110.507 114.554 0.035 0.000 3.170 217 T HA 0.431 4.782 4.350 0.000 0.000 0.288 217 T C 0.150 174.867 174.700 0.029 0.000 0.992 217 T CA -0.393 61.725 62.100 0.030 0.000 0.909 217 T CB -0.097 68.785 68.868 0.024 0.000 1.133 217 T HN 0.319 nan 8.240 nan 0.000 0.530 218 R N 0.748 121.263 120.500 0.024 0.000 2.538 218 R HA 0.669 5.009 4.340 0.000 0.000 0.292 218 R C -1.413 174.880 176.300 -0.012 0.000 1.008 218 R CA -0.240 55.867 56.100 0.012 0.000 0.896 218 R CB 1.757 32.055 30.300 -0.003 0.000 1.187 218 R HN 0.140 nan 8.270 nan 0.000 0.440 219 S N 2.034 117.725 115.700 -0.013 0.000 2.607 219 S HA 0.626 5.096 4.470 0.000 0.000 0.303 219 S C -1.241 173.225 174.600 -0.224 0.000 1.086 219 S CA -0.762 57.357 58.200 -0.135 0.000 0.995 219 S CB 1.743 64.914 63.200 -0.048 0.000 1.084 219 S HN 0.550 nan 8.310 nan 0.000 0.507 220 R N 1.278 121.501 120.500 -0.462 0.000 2.502 220 R HA 0.516 4.856 4.340 0.000 0.000 0.298 220 R C -2.376 173.517 176.300 -0.679 0.000 1.018 220 R CA -0.359 55.469 56.100 -0.454 0.000 0.899 220 R CB 0.148 30.263 30.300 -0.308 0.000 1.181 220 R HN 0.641 nan 8.270 nan 0.000 0.444 221 Y N 3.389 123.484 120.300 -0.341 0.000 2.524 221 Y HA 0.587 5.137 4.550 0.000 0.000 0.344 221 Y C -0.772 174.914 175.900 -0.357 0.000 1.012 221 Y CA -0.571 57.400 58.100 -0.214 0.000 1.068 221 Y CB 1.979 40.474 38.460 0.059 0.000 1.249 221 Y HN 0.453 nan 8.280 nan 0.000 0.468 222 Y N 0.230 120.553 120.300 0.037 0.000 2.524 222 Y HA 0.669 5.219 4.550 0.000 0.000 0.347 222 Y C -0.792 174.928 175.900 -0.300 0.000 1.005 222 Y CA -1.406 56.632 58.100 -0.103 0.000 1.025 222 Y CB 2.197 40.431 38.460 -0.377 0.000 1.275 222 Y HN 0.381 nan 8.280 nan 0.000 0.460 223 V N -0.428 119.442 119.914 -0.074 0.000 2.760 223 V HA 0.516 4.636 4.120 0.000 0.000 0.309 223 V C -0.804 175.212 176.094 -0.129 0.000 1.077 223 V CA -1.136 61.003 62.300 -0.267 0.000 0.910 223 V CB 1.664 33.228 31.823 -0.432 0.000 1.008 223 V HN 0.871 nan 8.190 nan 0.000 0.424 224 Q N 1.826 121.590 119.800 -0.059 0.000 2.361 224 Q HA 0.584 4.924 4.340 0.000 0.000 0.276 224 Q C -1.248 174.760 176.000 0.012 0.000 1.022 224 Q CA 0.086 55.934 55.803 0.075 0.000 0.898 224 Q CB 1.512 30.274 28.738 0.039 0.000 1.246 224 Q HN 0.841 nan 8.270 nan 0.000 0.410 225 V N 5.334 125.300 119.914 0.086 0.000 3.048 225 V HA 0.395 4.515 4.120 0.000 0.000 0.303 225 V C -2.420 173.772 176.094 0.163 0.000 1.214 225 V CA -1.929 60.409 62.300 0.063 0.000 0.984 225 V CB 2.582 34.339 31.823 -0.111 0.000 1.054 225 V HN 0.842 nan 8.190 nan 0.000 0.430 226 P HA 0.114 nan 4.420 nan 0.000 0.269 226 P C 0.427 177.823 177.300 0.160 0.000 1.217 226 P CA -0.125 63.085 63.100 0.184 0.000 0.783 226 P CB 0.550 32.353 31.700 0.172 0.000 0.898 227 L N 1.893 123.196 121.223 0.133 0.000 2.275 227 L HA -0.117 4.223 4.340 0.000 0.000 0.215 227 L C 1.958 178.886 176.870 0.097 0.000 1.119 227 L CA 1.768 56.668 54.840 0.099 0.000 0.790 227 L CB -1.538 40.560 42.059 0.064 0.000 0.919 227 L HN 0.355 nan 8.230 nan 0.000 0.443 228 S N -2.131 113.634 115.700 0.107 0.000 2.515 228 S HA 0.009 4.479 4.470 0.000 0.000 0.231 228 S C 0.739 175.417 174.600 0.130 0.000 0.987 228 S CA -0.110 58.153 58.200 0.104 0.000 0.936 228 S CB -0.453 62.805 63.200 0.097 0.000 0.766 228 S HN 0.303 nan 8.310 nan 0.000 0.528 229 E N 2.186 122.486 120.200 0.167 0.000 2.373 229 E HA 0.324 4.675 4.350 0.000 0.000 0.267 229 E C -0.424 176.288 176.600 0.188 0.000 1.032 229 E CA 0.210 56.750 56.400 0.234 0.000 0.889 229 E CB 0.590 30.483 29.700 0.322 0.000 0.984 229 E HN 0.483 nan 8.360 nan 0.000 0.425 230 K N 1.115 121.650 120.400 0.224 0.000 2.270 230 K HA 0.221 4.541 4.320 0.000 0.000 0.255 230 K C 0.836 177.577 176.600 0.235 0.000 0.936 230 K CA -0.554 55.835 56.287 0.170 0.000 0.809 230 K CB 2.416 34.992 32.500 0.128 0.000 1.131 230 K HN 0.178 nan 8.250 nan 0.000 0.427 231 V N 2.973 122.982 119.914 0.159 0.000 2.469 231 V HA -0.231 3.889 4.120 0.000 0.000 0.251 231 V C 1.717 177.926 176.094 0.192 0.000 1.064 231 V CA 2.008 64.405 62.300 0.161 0.000 1.066 231 V CB -0.342 31.521 31.823 0.066 0.000 0.667 231 V HN 0.838 nan 8.190 nan 0.000 0.461 232 E N -0.698 119.583 120.200 0.135 0.000 2.401 232 E HA -0.208 4.142 4.350 0.000 0.000 0.199 232 E C 1.195 177.856 176.600 0.103 0.000 1.023 232 E CA 1.181 57.641 56.400 0.100 0.000 0.859 232 E CB -0.487 29.252 29.700 0.064 0.000 0.780 232 E HN 0.623 nan 8.360 nan 0.000 0.523 233 D N -0.390 120.102 120.400 0.154 0.000 2.340 233 D HA 0.017 4.658 4.640 0.000 0.000 0.220 233 D C -0.633 175.619 176.300 -0.079 0.000 1.039 233 D CA 0.264 54.286 54.000 0.037 0.000 0.866 233 D CB -0.091 40.723 40.800 0.024 0.000 0.913 233 D HN 0.212 nan 8.370 nan 0.000 0.523 234 W N 1.919 123.233 121.300 0.024 0.000 2.394 234 W HA 0.285 4.945 4.660 0.000 0.000 0.312 234 W C 0.321 176.847 176.519 0.012 0.000 0.981 234 W CA -0.810 56.554 57.345 0.032 0.000 1.519 234 W CB 0.465 29.962 29.460 0.062 0.000 1.304 234 W HN -0.271 nan 8.180 nan 0.000 0.412 235 S N 0.162 115.944 115.700 0.136 0.000 2.600 235 S HA 0.067 4.537 4.470 0.000 0.000 0.265 235 S C 0.976 175.650 174.600 0.123 0.000 1.325 235 S CA -0.226 58.032 58.200 0.096 0.000 1.002 235 S CB 1.391 64.622 63.200 0.052 0.000 0.921 235 S HN 0.430 nan 8.310 nan 0.000 0.554 236 D N 1.359 121.807 120.400 0.079 0.000 2.104 236 D HA -0.168 4.472 4.640 0.000 0.000 0.194 236 D C 2.072 178.471 176.300 0.165 0.000 0.994 236 D CA 2.015 56.042 54.000 0.045 0.000 0.830 236 D CB -0.506 40.371 40.800 0.127 0.000 0.959 236 D HN 0.954 nan 8.370 nan 0.000 0.452 237 E N 0.862 121.194 120.200 0.220 0.000 2.110 237 E HA -0.226 4.124 4.350 0.000 0.000 0.193 237 E C 2.174 178.891 176.600 0.194 0.000 0.988 237 E CA 0.907 57.458 56.400 0.252 0.000 0.804 237 E CB -0.266 29.526 29.700 0.152 0.000 0.745 237 E HN 0.149 nan 8.360 nan 0.000 0.458 238 R N -0.158 120.422 120.500 0.132 0.000 2.092 238 R HA -0.146 4.194 4.340 0.000 0.000 0.231 238 R C 2.143 178.568 176.300 0.208 0.000 1.119 238 R CA 1.386 57.534 56.100 0.080 0.000 0.970 238 R CB -0.372 29.890 30.300 -0.063 0.000 0.864 238 R HN 0.312 nan 8.270 nan 0.000 0.440 239 F N -0.086 119.940 119.950 0.127 0.000 2.102 239 F HA -0.169 4.358 4.527 0.000 0.000 0.298 239 F C 1.480 177.225 175.800 -0.092 0.000 1.105 239 F CA 1.730 59.743 58.000 0.021 0.000 1.239 239 F CB -0.374 38.454 39.000 -0.286 0.000 0.991 239 F HN 0.057 nan 8.300 nan 0.000 0.474 240 W N 0.223 121.634 121.300 0.185 0.000 2.363 240 W HA -0.182 4.478 4.660 0.000 0.000 0.296 240 W C 2.529 178.979 176.519 -0.116 0.000 1.212 240 W CA 1.384 58.728 57.345 -0.002 0.000 1.260 240 W CB -1.025 28.450 29.460 0.025 0.000 1.131 240 W HN -0.145 nan 8.180 nan 0.000 0.530 241 T N -0.111 114.535 114.554 0.154 0.000 2.746 241 T HA -0.235 4.115 4.350 0.000 0.000 0.267 241 T C 1.434 176.111 174.700 -0.038 0.000 1.039 241 T CA 1.759 63.885 62.100 0.043 0.000 1.142 241 T CB -0.272 68.618 68.868 0.036 0.000 0.866 241 T HN 0.032 nan 8.240 nan 0.000 0.444 242 E N 1.145 121.306 120.200 -0.064 0.000 2.047 242 E HA -0.007 4.343 4.350 0.000 0.000 0.191 242 E C 2.058 178.504 176.600 -0.256 0.000 0.987 242 E CA 0.692 57.025 56.400 -0.112 0.000 0.799 242 E CB -0.655 29.054 29.700 0.015 0.000 0.752 242 E HN 0.307 nan 8.360 nan 0.000 0.449 243 L N 0.526 121.506 121.223 -0.405 0.000 2.012 243 L HA -0.247 4.093 4.340 0.000 0.000 0.210 243 L C 2.077 178.790 176.870 -0.261 0.000 1.073 243 L CA 1.912 56.499 54.840 -0.421 0.000 0.748 243 L CB -0.339 41.446 42.059 -0.457 0.000 0.891 243 L HN 0.195 nan 8.230 nan 0.000 0.431 244 K N -0.461 119.838 120.400 -0.168 0.000 2.147 244 K HA -0.134 4.186 4.320 0.000 0.000 0.205 244 K C 1.963 178.459 176.600 -0.173 0.000 1.049 244 K CA 1.263 57.467 56.287 -0.138 0.000 0.936 244 K CB -0.164 32.288 32.500 -0.081 0.000 0.722 244 K HN 0.408 nan 8.250 nan 0.000 0.446 245 A N 1.136 123.841 122.820 -0.191 0.000 2.066 245 A HA -0.093 4.227 4.320 0.000 0.000 0.218 245 A C 1.753 179.048 177.584 -0.482 0.000 1.157 245 A CA 0.976 52.877 52.037 -0.227 0.000 0.670 245 A CB -0.138 18.773 19.000 -0.150 0.000 0.804 245 A HN 0.194 nan 8.150 nan 0.000 0.453 246 R N -1.151 119.041 120.500 -0.515 0.000 2.312 246 R HA 0.346 4.686 4.340 0.000 0.000 0.205 246 R C -0.315 175.710 176.300 -0.459 0.000 0.904 246 R CA -0.111 55.536 56.100 -0.754 0.000 1.052 246 R CB 0.056 30.088 30.300 -0.448 0.000 1.014 246 R HN 0.379 nan 8.270 nan 0.000 0.503 247 L N 0.939 121.983 121.223 -0.297 0.000 2.352 247 L HA 0.448 4.788 4.340 0.000 0.000 0.269 247 L C -2.174 174.636 176.870 -0.101 0.000 1.034 247 L CA -2.518 52.225 54.840 -0.161 0.000 0.806 247 L CB 0.762 42.742 42.059 -0.131 0.000 1.244 247 L HN -0.291 nan 8.230 nan 0.000 0.447 248 P HA 0.009 nan 4.420 nan 0.000 0.267 248 P C 0.455 177.732 177.300 -0.038 0.000 1.200 248 P CA -0.096 62.987 63.100 -0.029 0.000 0.772 248 P CB 0.792 32.478 31.700 -0.022 0.000 0.855 249 S N 2.368 118.049 115.700 -0.031 0.000 2.374 249 S HA -0.250 4.220 4.470 0.000 0.000 0.227 249 S C 1.536 176.117 174.600 -0.033 0.000 1.037 249 S CA 1.474 59.654 58.200 -0.034 0.000 1.024 249 S CB -0.926 62.258 63.200 -0.026 0.000 0.861 249 S HN 0.657 nan 8.310 nan 0.000 0.456 250 E N 1.415 121.600 120.200 -0.026 0.000 2.268 250 E HA -0.068 4.282 4.350 0.000 0.000 0.195 250 E C 1.949 178.537 176.600 -0.020 0.000 0.995 250 E CA 1.124 57.511 56.400 -0.021 0.000 0.836 250 E CB -0.582 29.109 29.700 -0.016 0.000 0.763 250 E HN 0.556 nan 8.360 nan 0.000 0.491 251 V N 1.524 121.424 119.914 -0.022 0.000 2.500 251 V HA 0.000 4.120 4.120 0.000 0.000 0.243 251 V C 2.613 178.687 176.094 -0.034 0.000 1.039 251 V CA 1.353 63.643 62.300 -0.017 0.000 1.053 251 V CB -0.451 31.364 31.823 -0.013 0.000 0.695 251 V HN 0.400 nan 8.190 nan 0.000 0.463 252 A N -0.401 122.388 122.820 -0.051 0.000 2.015 252 A HA -0.205 4.116 4.320 0.000 0.000 0.219 252 A C 2.120 179.663 177.584 -0.068 0.000 1.163 252 A CA 1.625 53.620 52.037 -0.070 0.000 0.646 252 A CB -0.390 18.562 19.000 -0.080 0.000 0.806 252 A HN 0.606 nan 8.150 nan 0.000 0.448 253 E N -0.008 120.160 120.200 -0.054 0.000 2.106 253 E HA -0.173 4.177 4.350 0.000 0.000 0.192 253 E C 1.521 178.088 176.600 -0.055 0.000 0.984 253 E CA 1.381 57.750 56.400 -0.052 0.000 0.806 253 E CB -0.082 29.595 29.700 -0.039 0.000 0.750 253 E HN 0.838 nan 8.360 nan 0.000 0.458 254 K N 0.632 121.004 120.400 -0.046 0.000 2.410 254 K HA 0.164 4.484 4.320 0.000 0.000 0.200 254 K C 0.562 177.131 176.600 -0.052 0.000 1.023 254 K CA -0.117 56.145 56.287 -0.042 0.000 1.149 254 K CB 0.255 32.743 32.500 -0.021 0.000 0.859 254 K HN 0.031 nan 8.250 nan 0.000 0.514 255 L N 2.789 123.964 121.223 -0.080 0.000 2.361 255 L HA 0.143 4.484 4.340 0.000 0.000 0.278 255 L C -0.679 176.077 176.870 -0.189 0.000 1.113 255 L CA -0.376 54.394 54.840 -0.117 0.000 0.849 255 L CB 1.092 43.057 42.059 -0.157 0.000 1.155 255 L HN -0.022 nan 8.230 nan 0.000 0.452 256 V N 4.565 124.373 119.914 -0.177 0.000 2.406 256 V HA 0.244 4.364 4.120 0.000 0.000 0.272 256 V C 0.686 176.520 176.094 -0.433 0.000 1.043 256 V CA -0.469 61.695 62.300 -0.226 0.000 0.915 256 V CB 1.414 33.165 31.823 -0.119 0.000 0.988 256 V HN 0.906 nan 8.190 nan 0.000 0.466 257 T N 2.110 116.278 114.554 -0.645 0.000 2.897 257 T HA 0.921 5.271 4.350 0.000 0.000 0.278 257 T C 0.143 174.453 174.700 -0.651 0.000 0.981 257 T CA -0.223 61.123 62.100 -1.256 0.000 0.973 257 T CB 2.044 69.974 68.868 -1.563 0.000 1.092 257 T HN 1.129 nan 8.240 nan 0.000 0.543 258 G N 0.124 108.658 108.800 -0.443 0.000 2.466 258 G HA2 0.566 4.526 3.960 0.000 0.000 0.291 258 G HA3 0.566 4.526 3.960 0.000 0.000 0.291 258 G C -3.354 171.726 174.900 0.301 0.000 1.460 258 G CA -1.152 43.949 45.100 0.001 0.000 0.791 258 G HN 0.701 nan 8.290 nan 0.000 0.505 259 P HA 0.268 nan 4.420 nan 0.000 0.268 259 P C 0.436 177.825 177.300 0.148 0.000 1.205 259 P CA 0.070 63.275 63.100 0.176 0.000 0.771 259 P CB 1.182 32.937 31.700 0.091 0.000 0.858 260 S N 2.226 117.972 115.700 0.077 0.000 2.565 260 S HA 0.195 4.665 4.470 0.000 0.000 0.276 260 S C 1.212 175.797 174.600 -0.025 0.000 1.326 260 S CA -0.637 57.551 58.200 -0.021 0.000 1.045 260 S CB 0.359 63.469 63.200 -0.150 0.000 0.918 260 S HN 0.374 nan 8.310 nan 0.000 0.505 261 L N 0.428 121.628 121.223 -0.039 0.000 2.354 261 L HA 0.413 4.753 4.340 0.000 0.000 0.212 261 L C 1.177 178.007 176.870 -0.066 0.000 1.091 261 L CA 0.489 55.305 54.840 -0.040 0.000 0.828 261 L CB -0.063 41.976 42.059 -0.033 0.000 0.973 261 L HN 0.728 nan 8.230 nan 0.000 0.461 262 E N 0.582 120.722 120.200 -0.100 0.000 2.363 262 E HA 0.322 4.672 4.350 0.000 0.000 0.281 262 E C -1.671 174.829 176.600 -0.167 0.000 0.953 262 E CA -0.426 55.906 56.400 -0.113 0.000 0.778 262 E CB 2.848 32.485 29.700 -0.105 0.000 1.220 262 E HN -0.124 nan 8.360 nan 0.000 0.431 263 K N 1.685 121.997 120.400 -0.147 0.000 2.553 263 K HA 0.507 4.827 4.320 0.000 0.000 0.250 263 K C -1.673 174.862 176.600 -0.109 0.000 0.953 263 K CA -0.349 55.826 56.287 -0.187 0.000 0.800 263 K CB 1.370 33.758 32.500 -0.187 0.000 1.243 263 K HN 0.591 nan 8.250 nan 0.000 0.435 264 S N 2.997 118.642 115.700 -0.092 0.000 2.587 264 S HA 0.576 5.046 4.470 0.000 0.000 0.269 264 S C -1.025 173.583 174.600 0.013 0.000 1.154 264 S CA -0.974 57.210 58.200 -0.026 0.000 0.824 264 S CB 0.845 64.040 63.200 -0.008 0.000 1.118 264 S HN 0.451 nan 8.310 nan 0.000 0.462 265 I N 1.411 122.001 120.570 0.034 0.000 2.378 265 I HA 0.667 4.837 4.170 0.000 0.000 0.291 265 I C -0.053 176.110 176.117 0.077 0.000 0.992 265 I CA -0.846 60.493 61.300 0.065 0.000 1.154 265 I CB 1.739 39.762 38.000 0.039 0.000 1.315 265 I HN 0.932 nan 8.210 nan 0.000 0.448 266 A N 8.958 131.842 122.820 0.107 0.000 2.304 266 A HA 0.760 5.080 4.320 0.000 0.000 0.314 266 A C -2.586 174.991 177.584 -0.012 0.000 1.187 266 A CA -1.577 50.482 52.037 0.037 0.000 0.810 266 A CB 0.708 19.720 19.000 0.020 0.000 1.183 266 A HN 0.397 nan 8.150 nan 0.000 0.487 267 P HA 0.357 nan 4.420 nan 0.000 0.274 267 P C -0.917 176.293 177.300 -0.150 0.000 1.231 267 P CA -0.254 62.812 63.100 -0.055 0.000 0.790 267 P CB 0.991 32.668 31.700 -0.039 0.000 0.951 268 L N 3.272 124.400 121.223 -0.159 0.000 2.307 268 L HA 0.570 4.911 4.340 0.000 0.000 0.282 268 L C 1.002 177.863 176.870 -0.014 0.000 1.051 268 L CA 0.153 54.857 54.840 -0.226 0.000 0.804 268 L CB 0.567 42.406 42.059 -0.367 0.000 1.197 268 L HN 0.558 nan 8.230 nan 0.000 0.431 269 R N 1.185 121.687 120.500 0.004 0.000 2.690 269 R HA 0.702 5.042 4.340 0.000 0.000 0.269 269 R C -1.710 174.659 176.300 0.115 0.000 1.037 269 R CA -0.577 55.575 56.100 0.086 0.000 0.877 269 R CB 1.559 31.788 30.300 -0.117 0.000 1.255 269 R HN 0.498 nan 8.270 nan 0.000 0.467 270 S N 1.828 117.629 115.700 0.168 0.000 2.500 270 S HA 0.742 5.212 4.470 0.000 0.000 0.301 270 S C -1.719 172.998 174.600 0.195 0.000 1.092 270 S CA -0.519 57.783 58.200 0.171 0.000 1.030 270 S CB 1.133 64.468 63.200 0.226 0.000 1.031 270 S HN 0.453 nan 8.310 nan 0.000 0.483 271 F N 2.888 122.824 119.950 -0.024 0.000 2.623 271 F HA 0.626 5.153 4.527 0.000 0.000 0.323 271 F C -1.855 173.957 175.800 0.020 0.000 1.158 271 F CA -0.434 57.581 58.000 0.025 0.000 1.030 271 F CB 0.914 39.922 39.000 0.012 0.000 1.280 271 F HN 0.364 nan 8.300 nan 0.000 0.474 272 V N 6.405 126.074 119.914 -0.408 0.000 2.760 272 V HA 0.666 4.787 4.120 0.000 0.000 0.309 272 V C -1.285 174.611 176.094 -0.329 0.000 1.077 272 V CA -0.977 61.121 62.300 -0.336 0.000 0.910 272 V CB 1.776 33.237 31.823 -0.603 0.000 1.008 272 V HN 0.701 nan 8.190 nan 0.000 0.424 273 V N 3.668 123.477 119.914 -0.176 0.000 2.555 273 V HA 0.686 4.806 4.120 0.000 0.000 0.302 273 V C -0.698 175.446 176.094 0.084 0.000 1.038 273 V CA -0.066 62.193 62.300 -0.068 0.000 0.887 273 V CB 1.998 33.799 31.823 -0.037 0.000 0.991 273 V HN 1.033 nan 8.190 nan 0.000 0.434 274 E N 7.976 128.268 120.200 0.153 0.000 2.246 274 E HA 0.474 4.824 4.350 0.000 0.000 0.266 274 E C -2.680 173.986 176.600 0.110 0.000 0.880 274 E CA -1.699 54.804 56.400 0.171 0.000 0.762 274 E CB 2.738 32.618 29.700 0.300 0.000 1.180 274 E HN 0.575 nan 8.360 nan 0.000 0.416 275 P HA 0.206 nan 4.420 nan 0.000 0.302 275 P C -0.101 177.256 177.300 0.096 0.000 1.307 275 P CA -0.384 62.772 63.100 0.093 0.000 0.754 275 P CB 0.967 32.721 31.700 0.089 0.000 1.298 276 M N -1.057 118.617 119.600 0.123 0.000 2.673 276 M HA 0.160 4.640 4.480 0.000 0.000 0.334 276 M C 0.411 176.850 176.300 0.231 0.000 1.211 276 M CA 0.167 55.571 55.300 0.173 0.000 0.962 276 M CB -0.003 32.704 32.600 0.177 0.000 1.343 276 M HN 0.334 nan 8.290 nan 0.000 0.511 277 Q N -0.900 118.978 119.800 0.129 0.000 2.633 277 Q HA 0.461 4.802 4.340 0.000 0.000 0.289 277 Q C -1.504 174.495 176.000 -0.001 0.000 0.940 277 Q CA -1.034 54.759 55.803 -0.017 0.000 0.785 277 Q CB 1.950 30.628 28.738 -0.099 0.000 1.467 277 Q HN 0.253 nan 8.270 nan 0.000 0.401 278 H N -0.506 118.417 119.070 -0.245 0.000 3.179 278 H HA 0.471 5.027 4.556 0.000 0.000 0.331 278 H C 0.267 175.471 175.328 -0.207 0.000 1.013 278 H CA 1.093 57.041 56.048 -0.166 0.000 1.430 278 H CB 1.230 30.928 29.762 -0.106 0.000 1.895 278 H HN 1.122 nan 8.280 nan 0.000 0.468 279 G N 4.271 112.763 108.800 -0.512 0.000 2.629 279 G HA2 -0.365 3.595 3.960 0.000 0.000 0.313 279 G HA3 -0.365 3.595 3.960 0.000 0.000 0.313 279 G C 0.697 175.422 174.900 -0.291 0.000 1.217 279 G CA 0.473 45.330 45.100 -0.405 0.000 0.994 279 G HN 0.684 nan 8.290 nan 0.000 0.549 280 R N -0.198 120.196 120.500 -0.177 0.000 2.426 280 R HA 0.382 4.723 4.340 0.000 0.000 0.263 280 R C 0.215 176.516 176.300 0.002 0.000 0.961 280 R CA -0.193 55.928 56.100 0.036 0.000 1.086 280 R CB 0.137 30.505 30.300 0.113 0.000 1.186 280 R HN 0.354 nan 8.270 nan 0.000 0.537 281 L N 0.452 121.514 121.223 -0.270 0.000 2.296 281 L HA 0.489 4.829 4.340 0.000 0.000 0.286 281 L C -1.297 175.296 176.870 -0.461 0.000 1.023 281 L CA -0.375 54.364 54.840 -0.169 0.000 0.812 281 L CB 0.780 42.798 42.059 -0.068 0.000 1.223 281 L HN -0.160 nan 8.230 nan 0.000 0.421 282 F N 5.343 125.281 119.950 -0.020 0.000 2.493 282 F HA 0.532 5.059 4.527 0.000 0.000 0.329 282 F C -0.399 175.399 175.800 -0.003 0.000 1.126 282 F CA -0.637 57.315 58.000 -0.080 0.000 0.937 282 F CB 1.562 40.329 39.000 -0.389 0.000 1.146 282 F HN 0.240 nan 8.300 nan 0.000 0.442 283 L N 3.485 124.855 121.223 0.246 0.000 2.334 283 L HA 0.838 5.178 4.340 0.000 0.000 0.277 283 L C -0.021 177.002 176.870 0.254 0.000 1.075 283 L CA -0.714 54.236 54.840 0.185 0.000 0.804 283 L CB 1.324 43.462 42.059 0.132 0.000 1.174 283 L HN 0.769 nan 8.230 nan 0.000 0.438 284 A N 1.795 124.696 122.820 0.134 0.000 2.515 284 A HA 0.823 5.143 4.320 0.000 0.000 0.298 284 A C 0.092 177.668 177.584 -0.013 0.000 1.059 284 A CA 0.131 52.245 52.037 0.129 0.000 0.698 284 A CB 1.528 20.620 19.000 0.153 0.000 1.289 284 A HN 0.978 nan 8.150 nan 0.000 0.404 285 G N 1.390 110.151 108.800 -0.065 0.000 2.552 285 G HA2 -0.238 3.722 3.960 0.000 0.000 0.265 285 G HA3 -0.238 3.722 3.960 0.000 0.000 0.265 285 G C 0.338 175.034 174.900 -0.340 0.000 1.234 285 G CA 0.795 45.827 45.100 -0.115 0.000 0.944 285 G HN 0.850 nan 8.290 nan 0.000 0.568 286 D N 0.739 121.068 120.400 -0.119 0.000 2.311 286 D HA 0.139 4.779 4.640 0.000 0.000 0.212 286 D C 2.583 178.857 176.300 -0.042 0.000 0.972 286 D CA 1.934 55.897 54.000 -0.063 0.000 0.887 286 D CB -0.541 40.267 40.800 0.014 0.000 0.915 286 D HN 0.877 nan 8.370 nan 0.000 0.497 287 A N 0.098 122.872 122.820 -0.077 0.000 2.014 287 A HA 0.138 4.458 4.320 0.000 0.000 0.218 287 A C 2.120 179.702 177.584 -0.004 0.000 1.163 287 A CA 1.634 53.644 52.037 -0.047 0.000 0.652 287 A CB -0.080 18.899 19.000 -0.035 0.000 0.808 287 A HN 0.234 nan 8.150 nan 0.000 0.449 288 A N -1.217 121.535 122.820 -0.113 0.000 2.167 288 A HA 0.473 4.793 4.320 0.000 0.000 0.208 288 A C 0.507 178.157 177.584 0.109 0.000 1.198 288 A CA 0.841 52.863 52.037 -0.025 0.000 0.863 288 A CB 0.031 18.988 19.000 -0.070 0.000 0.904 288 A HN 0.826 nan 8.150 nan 0.000 0.484 289 H N -2.587 116.630 119.070 0.245 0.000 3.094 289 H HA 0.674 5.230 4.556 0.000 0.000 0.346 289 H C -1.504 173.913 175.328 0.149 0.000 1.238 289 H CA -1.216 54.972 56.048 0.233 0.000 1.209 289 H CB 0.306 30.061 29.762 -0.011 0.000 1.911 289 H HN -0.072 nan 8.280 nan 0.000 0.540 290 I N 2.644 123.390 120.570 0.293 0.000 2.509 290 I HA 0.503 4.673 4.170 0.000 0.000 0.293 290 I C -0.180 175.964 176.117 0.046 0.000 1.020 290 I CA -0.996 60.343 61.300 0.064 0.000 1.088 290 I CB 1.837 39.725 38.000 -0.187 0.000 1.267 290 I HN 0.710 nan 8.210 nan 0.000 0.430 291 V N 4.165 124.076 119.914 -0.005 0.000 2.735 291 V HA 0.692 4.812 4.120 0.000 0.000 0.310 291 V C -2.614 173.422 176.094 -0.098 0.000 1.061 291 V CA -2.136 60.152 62.300 -0.020 0.000 0.913 291 V CB 1.735 33.548 31.823 -0.018 0.000 1.005 291 V HN 0.544 nan 8.190 nan 0.000 0.428 292 P HA 0.262 nan 4.420 nan 0.000 0.269 292 P C -2.358 174.732 177.300 -0.350 0.000 1.209 292 P CA -1.283 61.628 63.100 -0.315 0.000 0.776 292 P CB 0.458 31.897 31.700 -0.435 0.000 0.876 293 P HA -0.158 nan 4.420 nan 0.000 0.219 293 P C 1.378 178.541 177.300 -0.229 0.000 1.146 293 P CA 1.693 64.467 63.100 -0.542 0.000 0.808 293 P CB -0.558 30.446 31.700 -1.160 0.000 0.779 294 T N -1.358 113.082 114.554 -0.189 0.000 2.714 294 T HA -0.199 4.152 4.350 0.000 0.000 0.268 294 T C 1.934 176.752 174.700 0.197 0.000 1.036 294 T CA 1.889 64.114 62.100 0.208 0.000 1.148 294 T CB -1.322 67.569 68.868 0.038 0.000 0.856 294 T HN 0.267 nan 8.240 nan 0.000 0.462 295 G N -0.009 108.816 108.800 0.041 0.000 3.042 295 G HA2 0.412 4.372 3.960 0.000 0.000 0.212 295 G HA3 0.412 4.372 3.960 0.000 0.000 0.212 295 G C 0.764 175.749 174.900 0.141 0.000 1.166 295 G CA 0.236 45.395 45.100 0.098 0.000 0.767 295 G HN 0.889 nan 8.290 nan 0.000 0.546 296 A N -0.054 122.834 122.820 0.113 0.000 2.791 296 A HA -0.150 4.170 4.320 0.000 0.000 0.292 296 A C 1.606 179.202 177.584 0.020 0.000 1.487 296 A CA 1.456 53.532 52.037 0.066 0.000 0.760 296 A CB -1.481 17.554 19.000 0.058 0.000 1.031 296 A HN 0.305 nan 8.150 nan 0.000 0.503 297 K N -1.191 119.228 120.400 0.032 0.000 2.367 297 K HA 0.143 4.463 4.320 0.000 0.000 0.195 297 K C 2.162 178.773 176.600 0.018 0.000 1.060 297 K CA 0.970 57.273 56.287 0.027 0.000 1.022 297 K CB -0.450 32.083 32.500 0.054 0.000 0.894 297 K HN 0.650 nan 8.250 nan 0.000 0.540 298 G N 2.404 111.214 108.800 0.017 0.000 2.586 298 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 298 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 298 G C 1.452 176.390 174.900 0.063 0.000 1.216 298 G CA 1.019 46.143 45.100 0.039 0.000 0.786 298 G HN 0.258 nan 8.290 nan 0.000 0.583 299 L N 1.042 122.295 121.223 0.051 0.000 2.141 299 L HA 0.049 4.389 4.340 0.000 0.000 0.209 299 L C 2.214 179.123 176.870 0.065 0.000 1.094 299 L CA 1.734 56.609 54.840 0.060 0.000 0.763 299 L CB -0.566 41.526 42.059 0.054 0.000 0.908 299 L HN 0.132 nan 8.230 nan 0.000 0.437 300 N N -0.444 118.288 118.700 0.054 0.000 2.244 300 N HA -0.116 4.624 4.740 0.000 0.000 0.183 300 N C 1.883 177.414 175.510 0.035 0.000 1.016 300 N CA 1.436 54.520 53.050 0.058 0.000 0.866 300 N CB -0.175 38.339 38.487 0.045 0.000 0.980 300 N HN 0.407 nan 8.380 nan 0.000 0.430 301 L N 0.728 121.961 121.223 0.017 0.000 2.156 301 L HA -0.018 4.322 4.340 0.000 0.000 0.208 301 L C 2.395 179.302 176.870 0.061 0.000 1.095 301 L CA 0.556 55.380 54.840 -0.027 0.000 0.770 301 L CB -0.335 41.655 42.059 -0.115 0.000 0.914 301 L HN 0.087 nan 8.230 nan 0.000 0.439 302 A N 0.093 122.987 122.820 0.123 0.000 1.933 302 A HA -0.168 4.152 4.320 0.000 0.000 0.218 302 A C 2.523 180.154 177.584 0.080 0.000 1.175 302 A CA 1.643 53.754 52.037 0.123 0.000 0.628 302 A CB -0.573 18.484 19.000 0.096 0.000 0.814 302 A HN 0.397 nan 8.150 nan 0.000 0.444 303 A N 0.428 123.288 122.820 0.067 0.000 1.877 303 A HA -0.106 4.214 4.320 0.000 0.000 0.216 303 A C 2.514 180.110 177.584 0.021 0.000 1.186 303 A CA 2.391 54.476 52.037 0.080 0.000 0.620 303 A CB -0.993 18.088 19.000 0.134 0.000 0.822 303 A HN 0.938 nan 8.150 nan 0.000 0.443 304 S N 0.094 115.703 115.700 -0.151 0.000 2.402 304 S HA -0.153 4.317 4.470 0.000 0.000 0.229 304 S C 1.388 175.869 174.600 -0.198 0.000 1.021 304 S CA 1.291 59.201 58.200 -0.483 0.000 0.974 304 S CB -0.471 62.249 63.200 -0.800 0.000 0.800 304 S HN 0.500 nan 8.310 nan 0.000 0.484 305 D N 1.695 122.070 120.400 -0.041 0.000 2.117 305 D HA -0.022 4.618 4.640 0.000 0.000 0.197 305 D C 2.130 178.540 176.300 0.185 0.000 0.987 305 D CA 0.923 54.978 54.000 0.091 0.000 0.829 305 D CB -0.596 40.318 40.800 0.190 0.000 0.961 305 D HN 0.301 nan 8.370 nan 0.000 0.460 306 V N 0.551 120.542 119.914 0.128 0.000 2.343 306 V HA -0.217 3.903 4.120 0.000 0.000 0.247 306 V C 2.587 178.781 176.094 0.166 0.000 1.051 306 V CA 1.861 64.238 62.300 0.129 0.000 1.036 306 V CB -0.500 31.376 31.823 0.088 0.000 0.654 306 V HN 0.201 nan 8.190 nan 0.000 0.451 307 S N -0.511 115.285 115.700 0.160 0.000 2.370 307 S HA -0.228 4.242 4.470 0.000 0.000 0.226 307 S C 2.065 176.800 174.600 0.224 0.000 1.033 307 S CA 2.435 60.786 58.200 0.252 0.000 1.011 307 S CB -0.375 63.008 63.200 0.304 0.000 0.852 307 S HN 0.720 nan 8.310 nan 0.000 0.457 308 T N 2.519 117.159 114.554 0.142 0.000 2.737 308 T HA -0.019 4.331 4.350 0.000 0.000 0.265 308 T C 1.700 176.493 174.700 0.155 0.000 1.038 308 T CA 1.297 63.479 62.100 0.136 0.000 1.144 308 T CB -0.512 68.423 68.868 0.112 0.000 0.866 308 T HN 0.287 nan 8.240 nan 0.000 0.434 309 L N 0.740 122.077 121.223 0.190 0.000 2.046 309 L HA -0.037 4.303 4.340 0.000 0.000 0.208 309 L C 2.193 179.018 176.870 -0.074 0.000 1.077 309 L CA 1.667 56.464 54.840 -0.071 0.000 0.747 309 L CB -1.062 40.894 42.059 -0.172 0.000 0.896 309 L HN 0.356 nan 8.230 nan 0.000 0.432 310 Y N 0.546 120.810 120.300 -0.061 0.000 2.097 310 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 310 Y C 2.661 178.543 175.900 -0.030 0.000 1.152 310 Y CA 2.050 60.126 58.100 -0.040 0.000 1.136 310 Y CB -0.471 37.992 38.460 0.004 0.000 0.975 310 Y HN 0.132 nan 8.280 nan 0.000 0.498 311 R N 0.050 120.338 120.500 -0.354 0.000 2.120 311 R HA -0.124 4.216 4.340 0.000 0.000 0.234 311 R C 2.348 178.493 176.300 -0.258 0.000 1.123 311 R CA 1.744 57.592 56.100 -0.420 0.000 0.975 311 R CB -0.423 29.765 30.300 -0.187 0.000 0.866 311 R HN 0.414 nan 8.270 nan 0.000 0.446 312 L N 0.158 121.271 121.223 -0.183 0.000 2.109 312 L HA -0.132 4.208 4.340 0.000 0.000 0.207 312 L C 2.221 178.951 176.870 -0.234 0.000 1.086 312 L CA 0.952 55.684 54.840 -0.181 0.000 0.760 312 L CB -0.282 41.671 42.059 -0.177 0.000 0.910 312 L HN 0.199 nan 8.230 nan 0.000 0.437 313 L N -0.632 120.437 121.223 -0.256 0.000 2.093 313 L HA -0.230 4.110 4.340 0.000 0.000 0.208 313 L C 2.510 179.373 176.870 -0.012 0.000 1.085 313 L CA 1.034 55.766 54.840 -0.180 0.000 0.755 313 L CB -0.289 41.714 42.059 -0.093 0.000 0.904 313 L HN 0.271 nan 8.230 nan 0.000 0.435 314 L N -0.406 120.752 121.223 -0.109 0.000 2.017 314 L HA -0.244 4.096 4.340 0.000 0.000 0.208 314 L C 2.804 179.648 176.870 -0.043 0.000 1.073 314 L CA 1.386 56.176 54.840 -0.083 0.000 0.745 314 L CB -0.286 41.604 42.059 -0.281 0.000 0.894 314 L HN 0.234 nan 8.230 nan 0.000 0.432 315 K N -0.375 119.966 120.400 -0.097 0.000 2.063 315 K HA -0.186 4.134 4.320 0.000 0.000 0.208 315 K C 2.020 178.584 176.600 -0.060 0.000 1.048 315 K CA 1.467 57.710 56.287 -0.072 0.000 0.928 315 K CB -0.264 32.185 32.500 -0.086 0.000 0.713 315 K HN 0.370 nan 8.250 nan 0.000 0.442 316 A N 0.172 122.930 122.820 -0.102 0.000 1.873 316 A HA -0.160 4.160 4.320 0.000 0.000 0.215 316 A C 1.997 179.491 177.584 -0.149 0.000 1.186 316 A CA 1.312 53.252 52.037 -0.162 0.000 0.616 316 A CB -0.592 18.227 19.000 -0.302 0.000 0.823 316 A HN 0.254 nan 8.150 nan 0.000 0.442 317 Y N -1.129 119.170 120.300 -0.001 0.000 2.231 317 Y HA 0.049 4.600 4.550 0.000 0.000 0.294 317 Y C 2.622 178.526 175.900 0.007 0.000 1.120 317 Y CA 1.536 59.650 58.100 0.024 0.000 1.141 317 Y CB -0.238 38.241 38.460 0.032 0.000 1.022 317 Y HN 0.220 nan 8.280 nan 0.000 0.523 318 R N 0.485 121.079 120.500 0.156 0.000 2.073 318 R HA -0.084 4.256 4.340 0.000 0.000 0.229 318 R C 1.162 177.488 176.300 0.043 0.000 1.120 318 R CA 1.677 57.825 56.100 0.079 0.000 0.967 318 R CB -0.000 30.324 30.300 0.041 0.000 0.862 318 R HN 0.353 nan 8.270 nan 0.000 0.436 319 E N -1.358 118.855 120.200 0.021 0.000 2.481 319 E HA 0.147 4.497 4.350 0.000 0.000 0.198 319 E C 0.400 176.999 176.600 -0.001 0.000 1.027 319 E CA 0.333 56.736 56.400 0.005 0.000 0.900 319 E CB 1.137 30.832 29.700 -0.009 0.000 0.993 319 E HN 0.565 nan 8.360 nan 0.000 0.482 320 G N 2.701 111.499 108.800 -0.003 0.000 2.187 320 G HA2 -0.321 3.640 3.960 0.000 0.000 0.261 320 G HA3 -0.321 3.640 3.960 0.000 0.000 0.261 320 G C 0.427 175.312 174.900 -0.025 0.000 1.000 320 G CA 0.057 45.148 45.100 -0.015 0.000 0.718 320 G HN 0.115 nan 8.290 nan 0.000 0.519 321 R N 0.566 121.046 120.500 -0.034 0.000 4.231 321 R HA 0.311 4.651 4.340 0.000 0.000 0.250 321 R C 1.832 178.103 176.300 -0.048 0.000 1.600 321 R CA 0.302 56.382 56.100 -0.033 0.000 1.523 321 R CB 0.070 30.352 30.300 -0.031 0.000 1.422 321 R HN 0.318 nan 8.270 nan 0.000 0.759 322 G N 1.812 110.586 108.800 -0.043 0.000 2.470 322 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 322 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 322 G C 1.332 176.226 174.900 -0.010 0.000 1.121 322 G CA 0.259 45.337 45.100 -0.038 0.000 0.766 322 G HN 0.443 nan 8.290 nan 0.000 0.553 323 E N 1.041 121.241 120.200 -0.001 0.000 2.338 323 E HA -0.070 4.280 4.350 0.000 0.000 0.197 323 E C 2.224 178.834 176.600 0.016 0.000 1.007 323 E CA 0.374 56.783 56.400 0.015 0.000 0.849 323 E CB -0.556 29.152 29.700 0.013 0.000 0.774 323 E HN 0.477 nan 8.360 nan 0.000 0.506 324 L N 0.450 121.670 121.223 -0.006 0.000 2.275 324 L HA -0.051 4.289 4.340 0.000 0.000 0.215 324 L C 2.603 179.479 176.870 0.009 0.000 1.119 324 L CA 0.470 55.308 54.840 -0.004 0.000 0.790 324 L CB -0.434 41.609 42.059 -0.027 0.000 0.919 324 L HN 0.083 nan 8.230 nan 0.000 0.443 325 L N -0.254 120.962 121.223 -0.012 0.000 2.261 325 L HA -0.206 4.134 4.340 0.000 0.000 0.216 325 L C 2.268 179.254 176.870 0.194 0.000 1.114 325 L CA 1.060 55.907 54.840 0.011 0.000 0.777 325 L CB -0.438 41.585 42.059 -0.061 0.000 0.910 325 L HN 0.319 nan 8.230 nan 0.000 0.440 326 E N -0.100 120.187 120.200 0.146 0.000 2.268 326 E HA -0.155 4.195 4.350 0.000 0.000 0.195 326 E C 1.888 178.579 176.600 0.151 0.000 0.995 326 E CA 0.521 57.011 56.400 0.150 0.000 0.836 326 E CB 0.054 29.808 29.700 0.091 0.000 0.763 326 E HN 0.479 nan 8.360 nan 0.000 0.491 327 R N -0.233 120.346 120.500 0.131 0.000 2.310 327 R HA -0.028 4.312 4.340 0.000 0.000 0.202 327 R C 1.627 178.008 176.300 0.136 0.000 0.933 327 R CA 0.155 56.318 56.100 0.104 0.000 1.054 327 R CB -0.158 30.180 30.300 0.063 0.000 0.985 327 R HN 0.250 nan 8.270 nan 0.000 0.489 328 Y N 2.250 122.597 120.300 0.079 0.000 2.040 328 Y HA -0.336 4.214 4.550 0.000 0.000 0.275 328 Y C 2.300 178.254 175.900 0.090 0.000 1.171 328 Y CA 1.977 60.128 58.100 0.086 0.000 1.123 328 Y CB -0.422 38.144 38.460 0.176 0.000 0.963 328 Y HN -0.088 nan 8.280 nan 0.000 0.493 329 S N 0.421 116.128 115.700 0.012 0.000 2.359 329 S HA -0.256 4.214 4.470 0.000 0.000 0.224 329 S C 2.280 176.829 174.600 -0.086 0.000 1.035 329 S CA 1.308 59.451 58.200 -0.095 0.000 1.018 329 S CB -1.045 62.193 63.200 0.064 0.000 0.876 329 S HN 0.676 nan 8.310 nan 0.000 0.448 330 A N 1.235 124.046 122.820 -0.015 0.000 1.908 330 A HA -0.091 4.229 4.320 0.000 0.000 0.218 330 A C 2.096 179.658 177.584 -0.036 0.000 1.181 330 A CA 1.390 53.424 52.037 -0.006 0.000 0.627 330 A CB -0.721 18.289 19.000 0.017 0.000 0.818 330 A HN 0.497 nan 8.150 nan 0.000 0.445 331 I N -0.823 119.710 120.570 -0.061 0.000 2.202 331 I HA -0.286 3.884 4.170 0.000 0.000 0.242 331 I C 2.506 178.549 176.117 -0.123 0.000 1.091 331 I CA 1.130 62.387 61.300 -0.071 0.000 1.368 331 I CB -0.442 37.529 38.000 -0.049 0.000 1.058 331 I HN 0.379 nan 8.210 nan 0.000 0.410 332 C N 0.615 119.778 119.300 -0.228 0.000 2.446 332 C HA -0.108 4.353 4.460 0.000 0.000 0.277 332 C C 2.721 177.602 174.990 -0.180 0.000 1.275 332 C CA 0.441 59.306 59.018 -0.254 0.000 1.727 332 C CB -1.009 26.480 27.740 -0.418 0.000 2.010 332 C HN 0.447 nan 8.230 nan 0.000 0.486 333 L N 0.371 121.515 121.223 -0.132 0.000 2.127 333 L HA -0.178 4.162 4.340 0.000 0.000 0.211 333 L C 2.882 179.767 176.870 0.025 0.000 1.089 333 L CA 1.416 56.219 54.840 -0.062 0.000 0.757 333 L CB -0.611 41.474 42.059 0.043 0.000 0.899 333 L HN 0.373 nan 8.230 nan 0.000 0.434 334 R N -0.366 120.142 120.500 0.012 0.000 2.083 334 R HA -0.199 4.141 4.340 0.000 0.000 0.237 334 R C 2.438 178.749 176.300 0.018 0.000 1.137 334 R CA 1.598 57.720 56.100 0.036 0.000 0.951 334 R CB -0.313 29.991 30.300 0.006 0.000 0.851 334 R HN 0.290 nan 8.270 nan 0.000 0.434 335 R N 0.698 121.169 120.500 -0.049 0.000 2.090 335 R HA -0.030 4.310 4.340 0.000 0.000 0.228 335 R C 2.232 178.466 176.300 -0.110 0.000 1.110 335 R CA 0.992 57.049 56.100 -0.073 0.000 0.973 335 R CB -0.111 30.117 30.300 -0.121 0.000 0.869 335 R HN 0.145 nan 8.270 nan 0.000 0.440 336 I N -0.690 119.757 120.570 -0.204 0.000 2.127 336 I HA -0.312 3.858 4.170 0.000 0.000 0.241 336 I C 1.801 177.739 176.117 -0.297 0.000 1.075 336 I CA 1.595 62.673 61.300 -0.369 0.000 1.334 336 I CB -0.309 37.358 38.000 -0.556 0.000 1.040 336 I HN 0.320 nan 8.210 nan 0.000 0.405 337 W N 1.246 122.467 121.300 -0.132 0.000 2.363 337 W HA -0.175 4.486 4.660 0.000 0.000 0.296 337 W C 2.616 179.106 176.519 -0.047 0.000 1.212 337 W CA 0.869 58.147 57.345 -0.111 0.000 1.260 337 W CB -0.114 29.258 29.460 -0.146 0.000 1.131 337 W HN -0.033 nan 8.180 nan 0.000 0.530 338 K N -0.286 120.221 120.400 0.179 0.000 2.097 338 K HA -0.085 4.235 4.320 0.000 0.000 0.205 338 K C 2.210 178.903 176.600 0.156 0.000 1.050 338 K CA 1.261 57.634 56.287 0.144 0.000 0.938 338 K CB -0.429 32.117 32.500 0.078 0.000 0.718 338 K HN 0.094 nan 8.250 nan 0.000 0.442 339 A N 1.512 124.385 122.820 0.088 0.000 1.929 339 A HA -0.143 4.178 4.320 0.000 0.000 0.216 339 A C 1.888 179.568 177.584 0.160 0.000 1.176 339 A CA 1.187 53.291 52.037 0.113 0.000 0.628 339 A CB -0.166 18.835 19.000 0.002 0.000 0.816 339 A HN 0.154 nan 8.150 nan 0.000 0.444 340 E N -0.278 119.976 120.200 0.090 0.000 2.072 340 E HA -0.194 4.156 4.350 0.000 0.000 0.191 340 E C 2.227 179.016 176.600 0.315 0.000 0.985 340 E CA 0.961 57.436 56.400 0.125 0.000 0.801 340 E CB -0.346 29.349 29.700 -0.007 0.000 0.750 340 E HN 0.619 nan 8.360 nan 0.000 0.452 341 R N 0.141 120.857 120.500 0.359 0.000 2.083 341 R HA -0.172 4.169 4.340 0.000 0.000 0.237 341 R C 2.328 178.961 176.300 0.554 0.000 1.137 341 R CA 1.272 57.655 56.100 0.472 0.000 0.951 341 R CB -0.426 30.083 30.300 0.348 0.000 0.851 341 R HN 0.121 nan 8.270 nan 0.000 0.434 342 F N 1.354 121.462 119.950 0.264 0.000 2.102 342 F HA -0.141 4.386 4.527 0.000 0.000 0.298 342 F C 2.306 178.251 175.800 0.242 0.000 1.105 342 F CA 1.894 60.030 58.000 0.226 0.000 1.239 342 F CB -0.495 38.581 39.000 0.127 0.000 0.991 342 F HN -0.033 nan 8.300 nan 0.000 0.474 343 S N -0.348 115.408 115.700 0.094 0.000 2.382 343 S HA -0.256 4.214 4.470 0.000 0.000 0.228 343 S C 1.601 176.174 174.600 -0.045 0.000 1.027 343 S CA 1.355 59.517 58.200 -0.062 0.000 0.991 343 S CB -1.024 62.197 63.200 0.036 0.000 0.823 343 S HN 0.742 nan 8.310 nan 0.000 0.469 344 W N 1.076 122.390 121.300 0.023 0.000 2.379 344 W HA -0.105 4.555 4.660 0.000 0.000 0.307 344 W C 1.963 178.522 176.519 0.067 0.000 1.200 344 W CA 0.890 58.291 57.345 0.094 0.000 1.297 344 W CB -0.783 28.794 29.460 0.194 0.000 1.140 344 W HN 0.375 nan 8.180 nan 0.000 0.507 345 W N 1.023 121.971 121.300 -0.587 0.000 2.355 345 W HA -0.254 4.406 4.660 0.000 0.000 0.309 345 W C 2.339 178.479 176.519 -0.630 0.000 1.206 345 W CA 2.833 59.679 57.345 -0.832 0.000 1.284 345 W CB -0.660 28.541 29.460 -0.432 0.000 1.145 345 W HN -0.199 nan 8.180 nan 0.000 0.502 346 M N -0.031 119.236 119.600 -0.555 0.000 2.080 346 M HA -0.192 4.288 4.480 0.000 0.000 0.260 346 M C 1.863 177.865 176.300 -0.496 0.000 1.068 346 M CA 2.255 57.178 55.300 -0.628 0.000 1.109 346 M CB -1.831 30.437 32.600 -0.552 0.000 1.342 346 M HN -0.032 nan 8.290 nan 0.000 0.405 347 T N 0.885 115.217 114.554 -0.370 0.000 2.684 347 T HA -0.112 4.238 4.350 0.000 0.000 0.267 347 T C 1.936 176.618 174.700 -0.031 0.000 1.036 347 T CA 2.090 64.086 62.100 -0.173 0.000 1.148 347 T CB -0.386 68.264 68.868 -0.363 0.000 0.863 347 T HN 0.604 nan 8.240 nan 0.000 0.436 348 S N 1.664 117.191 115.700 -0.287 0.000 2.423 348 S HA -0.067 4.403 4.470 0.000 0.000 0.231 348 S C 2.211 176.656 174.600 -0.258 0.000 1.014 348 S CA 1.049 59.141 58.200 -0.181 0.000 0.965 348 S CB -0.705 62.156 63.200 -0.565 0.000 0.785 348 S HN 0.505 nan 8.310 nan 0.000 0.495 349 V N -1.454 118.114 119.914 -0.577 0.000 3.354 349 V HA 0.384 4.504 4.120 0.000 0.000 0.258 349 V C 1.873 177.766 176.094 -0.335 0.000 1.159 349 V CA 0.518 62.486 62.300 -0.553 0.000 1.125 349 V CB -0.723 30.521 31.823 -0.965 0.000 0.774 349 V HN 0.457 nan 8.190 nan 0.000 0.464 350 L N -0.671 120.385 121.223 -0.278 0.000 2.463 350 L HA 0.381 4.722 4.340 0.000 0.000 0.219 350 L C 0.878 177.612 176.870 -0.226 0.000 1.088 350 L CA 0.190 54.908 54.840 -0.204 0.000 0.849 350 L CB -0.148 41.780 42.059 -0.217 0.000 1.012 350 L HN 0.388 nan 8.230 nan 0.000 0.468 351 H N -1.091 117.876 119.070 -0.172 0.000 2.525 351 H HA 0.443 4.999 4.556 0.000 0.000 0.340 351 H C -0.378 174.854 175.328 -0.161 0.000 1.168 351 H CA -0.679 55.173 56.048 -0.327 0.000 1.247 351 H CB 0.915 30.169 29.762 -0.846 0.000 1.568 351 H HN -0.253 nan 8.280 nan 0.000 0.536 352 R N 1.267 121.705 120.500 -0.103 0.000 2.229 352 R HA 0.291 4.631 4.340 0.000 0.000 0.328 352 R C -1.364 174.952 176.300 0.027 0.000 1.009 352 R CA -0.508 55.617 56.100 0.041 0.000 0.864 352 R CB -0.177 30.142 30.300 0.030 0.000 1.085 352 R HN 0.379 nan 8.270 nan 0.000 0.453 353 F N 4.486 124.539 119.950 0.172 0.000 2.385 353 F HA 0.430 4.957 4.527 0.000 0.000 0.336 353 F C -1.393 174.515 175.800 0.180 0.000 1.100 353 F CA -2.312 55.842 58.000 0.255 0.000 1.116 353 F CB 0.918 40.053 39.000 0.224 0.000 1.166 353 F HN 0.418 nan 8.300 nan 0.000 0.511 354 P HA 0.064 nan 4.420 nan 0.000 0.271 354 P C -0.917 176.501 177.300 0.197 0.000 1.216 354 P CA 0.038 63.267 63.100 0.216 0.000 0.771 354 P CB 0.345 32.155 31.700 0.183 0.000 0.864 355 D N 0.356 120.844 120.400 0.147 0.000 2.904 355 D HA -0.120 4.520 4.640 0.000 0.000 0.231 355 D C -0.634 175.742 176.300 0.127 0.000 1.185 355 D CA 1.077 55.149 54.000 0.120 0.000 0.783 355 D CB -1.221 39.639 40.800 0.100 0.000 0.961 355 D HN 0.291 nan 8.370 nan 0.000 0.409 356 T N 1.349 115.982 114.554 0.133 0.000 2.795 356 T HA 0.329 4.679 4.350 0.000 0.000 0.282 356 T C 0.403 175.161 174.700 0.098 0.000 0.980 356 T CA -0.964 61.209 62.100 0.121 0.000 1.012 356 T CB 1.793 70.745 68.868 0.140 0.000 0.936 356 T HN 0.209 nan 8.240 nan 0.000 0.457 357 D N 1.815 122.273 120.400 0.097 0.000 2.358 357 D HA 0.351 4.992 4.640 0.000 0.000 0.244 357 D C 1.375 177.741 176.300 0.109 0.000 1.163 357 D CA -0.666 53.395 54.000 0.102 0.000 0.945 357 D CB 0.570 41.436 40.800 0.109 0.000 1.152 357 D HN 0.417 nan 8.370 nan 0.000 0.451 358 A N 1.037 123.922 122.820 0.109 0.000 1.892 358 A HA -0.208 4.112 4.320 0.000 0.000 0.218 358 A C 1.937 179.592 177.584 0.120 0.000 1.188 358 A CA 1.607 53.704 52.037 0.100 0.000 0.631 358 A CB -1.179 17.879 19.000 0.097 0.000 0.822 358 A HN 0.621 nan 8.150 nan 0.000 0.447 359 F N 1.401 121.367 119.950 0.025 0.000 2.069 359 F HA -0.207 4.320 4.527 0.000 0.000 0.298 359 F C 2.641 178.455 175.800 0.023 0.000 1.113 359 F CA 2.110 60.124 58.000 0.024 0.000 1.214 359 F CB -0.570 38.442 39.000 0.021 0.000 0.978 359 F HN 0.207 nan 8.300 nan 0.000 0.474 360 S N -0.117 115.609 115.700 0.044 0.000 2.383 360 S HA -0.275 4.195 4.470 0.000 0.000 0.229 360 S C 1.883 176.422 174.600 -0.103 0.000 1.030 360 S CA 1.556 59.720 58.200 -0.061 0.000 1.002 360 S CB -0.467 62.754 63.200 0.034 0.000 0.829 360 S HN 0.542 nan 8.310 nan 0.000 0.467 361 Q N 0.235 120.010 119.800 -0.042 0.000 2.084 361 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 361 Q C 2.466 178.425 176.000 -0.069 0.000 0.978 361 Q CA 0.858 56.645 55.803 -0.027 0.000 0.844 361 Q CB -0.060 28.686 28.738 0.013 0.000 0.898 361 Q HN 0.240 nan 8.270 nan 0.000 0.426 362 R N 0.348 120.781 120.500 -0.113 0.000 2.092 362 R HA -0.070 4.271 4.340 0.000 0.000 0.231 362 R C 2.111 178.296 176.300 -0.191 0.000 1.119 362 R CA 0.864 56.886 56.100 -0.130 0.000 0.970 362 R CB -0.316 29.900 30.300 -0.140 0.000 0.864 362 R HN 0.309 nan 8.270 nan 0.000 0.440 363 I N 1.052 121.422 120.570 -0.333 0.000 2.315 363 I HA -0.251 3.919 4.170 0.000 0.000 0.248 363 I C 2.525 178.557 176.117 -0.142 0.000 1.117 363 I CA 1.126 62.251 61.300 -0.292 0.000 1.404 363 I CB -0.947 36.811 38.000 -0.403 0.000 1.071 363 I HN 0.293 nan 8.210 nan 0.000 0.419 364 Q N 0.733 120.452 119.800 -0.135 0.000 2.050 364 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 364 Q C 2.271 178.203 176.000 -0.114 0.000 0.980 364 Q CA 1.866 57.595 55.803 -0.123 0.000 0.840 364 Q CB -0.070 28.609 28.738 -0.098 0.000 0.898 364 Q HN 0.525 nan 8.270 nan 0.000 0.424 365 Q N -0.670 119.091 119.800 -0.066 0.000 2.084 365 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 365 Q C 1.718 177.717 176.000 -0.002 0.000 0.978 365 Q CA 1.863 57.657 55.803 -0.016 0.000 0.844 365 Q CB 0.087 28.860 28.738 0.059 0.000 0.898 365 Q HN 0.397 nan 8.270 nan 0.000 0.426 366 T N 1.151 115.710 114.554 0.008 0.000 2.867 366 T HA -0.104 4.246 4.350 0.000 0.000 0.268 366 T C 1.439 176.214 174.700 0.125 0.000 1.057 366 T CA 1.015 63.151 62.100 0.060 0.000 1.136 366 T CB -0.083 68.797 68.868 0.020 0.000 0.874 366 T HN 0.309 nan 8.240 nan 0.000 0.466 367 E N 1.091 121.357 120.200 0.109 0.000 2.058 367 E HA -0.066 4.285 4.350 0.000 0.000 0.194 367 E C 2.307 179.091 176.600 0.306 0.000 0.997 367 E CA 0.883 57.459 56.400 0.293 0.000 0.801 367 E CB -0.375 29.417 29.700 0.153 0.000 0.746 367 E HN 0.462 nan 8.360 nan 0.000 0.450 368 L N 0.780 121.972 121.223 -0.051 0.000 1.994 368 L HA -0.207 4.133 4.340 0.000 0.000 0.208 368 L C 2.458 179.243 176.870 -0.141 0.000 1.071 368 L CA 1.363 56.010 54.840 -0.321 0.000 0.745 368 L CB -0.421 40.983 42.059 -1.092 0.000 0.892 368 L HN 0.113 nan 8.230 nan 0.000 0.431 369 E N -0.982 119.217 120.200 -0.003 0.000 2.118 369 E HA -0.280 4.070 4.350 0.000 0.000 0.195 369 E C 1.953 178.656 176.600 0.172 0.000 0.992 369 E CA 1.631 58.159 56.400 0.214 0.000 0.804 369 E CB -0.171 29.677 29.700 0.247 0.000 0.741 369 E HN 0.446 nan 8.360 nan 0.000 0.458 370 Y N 0.043 120.398 120.300 0.092 0.000 2.130 370 Y HA -0.243 4.307 4.550 0.000 0.000 0.287 370 Y C 1.817 177.708 175.900 -0.014 0.000 1.124 370 Y CA 1.498 59.605 58.100 0.012 0.000 1.118 370 Y CB -0.575 37.850 38.460 -0.058 0.000 0.994 370 Y HN -0.006 nan 8.280 nan 0.000 0.497 371 Y N -0.581 119.641 120.300 -0.129 0.000 2.256 371 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 371 Y C 2.030 177.839 175.900 -0.152 0.000 1.155 371 Y CA 1.133 59.119 58.100 -0.190 0.000 1.203 371 Y CB -0.321 38.214 38.460 0.125 0.000 0.980 371 Y HN 0.181 nan 8.280 nan 0.000 0.530 372 L N -1.535 119.734 121.223 0.077 0.000 2.509 372 L HA 0.128 4.468 4.340 0.000 0.000 0.222 372 L C 2.196 179.080 176.870 0.024 0.000 1.123 372 L CA 1.178 56.064 54.840 0.076 0.000 0.856 372 L CB -0.775 41.381 42.059 0.161 0.000 0.985 372 L HN 0.180 nan 8.230 nan 0.000 0.456 373 G N -2.477 106.292 108.800 -0.051 0.000 2.939 373 G HA2 0.025 3.986 3.960 0.000 0.000 0.216 373 G HA3 0.025 3.986 3.960 0.000 0.000 0.216 373 G C 0.581 175.405 174.900 -0.127 0.000 1.125 373 G CA 0.362 45.432 45.100 -0.050 0.000 0.766 373 G HN 0.268 nan 8.290 nan 0.000 0.541 374 S N -0.024 115.507 115.700 -0.281 0.000 2.489 374 S HA 0.341 4.811 4.470 0.000 0.000 0.291 374 S C 1.038 175.521 174.600 -0.194 0.000 1.151 374 S CA -0.450 57.575 58.200 -0.291 0.000 1.082 374 S CB 1.522 64.358 63.200 -0.608 0.000 1.019 374 S HN 0.105 nan 8.310 nan 0.000 0.492 375 E N 3.301 123.435 120.200 -0.110 0.000 2.110 375 E HA -0.124 4.226 4.350 0.000 0.000 0.193 375 E C 2.059 178.617 176.600 -0.070 0.000 0.988 375 E CA 1.458 57.817 56.400 -0.067 0.000 0.804 375 E CB -0.381 29.295 29.700 -0.039 0.000 0.745 375 E HN 0.779 nan 8.360 nan 0.000 0.458 376 A N 0.640 123.408 122.820 -0.087 0.000 1.929 376 A HA 0.001 4.322 4.320 0.000 0.000 0.216 376 A C 2.430 179.962 177.584 -0.086 0.000 1.176 376 A CA 1.574 53.574 52.037 -0.062 0.000 0.628 376 A CB -0.760 18.222 19.000 -0.030 0.000 0.816 376 A HN 0.323 nan 8.150 nan 0.000 0.444 377 G N 0.075 108.739 108.800 -0.227 0.000 2.421 377 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 377 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 377 G C 1.548 176.461 174.900 0.022 0.000 1.171 377 G CA 1.015 45.973 45.100 -0.237 0.000 0.775 377 G HN 0.412 nan 8.290 nan 0.000 0.543 378 L N 0.745 121.947 121.223 -0.036 0.000 2.042 378 L HA -0.122 4.218 4.340 0.000 0.000 0.210 378 L C 3.400 180.280 176.870 0.016 0.000 1.076 378 L CA 1.140 55.987 54.840 0.012 0.000 0.749 378 L CB -0.406 41.646 42.059 -0.012 0.000 0.893 378 L HN 0.320 nan 8.230 nan 0.000 0.432 379 A N -0.024 122.795 122.820 -0.003 0.000 1.969 379 A HA -0.196 4.125 4.320 0.000 0.000 0.218 379 A C 2.421 180.001 177.584 -0.008 0.000 1.169 379 A CA 2.040 54.074 52.037 -0.005 0.000 0.635 379 A CB -0.845 18.149 19.000 -0.010 0.000 0.810 379 A HN 0.552 nan 8.150 nan 0.000 0.445 380 T N -1.737 112.822 114.554 0.008 0.000 2.904 380 T HA -0.018 4.333 4.350 0.000 0.000 0.267 380 T C 1.811 176.474 174.700 -0.061 0.000 1.059 380 T CA 1.322 63.411 62.100 -0.017 0.000 1.137 380 T CB -0.507 68.379 68.868 0.030 0.000 0.879 380 T HN 0.351 nan 8.240 nan 0.000 0.467 381 I N 1.897 122.467 120.570 0.000 0.000 2.193 381 I HA -0.014 4.156 4.170 0.000 0.000 0.240 381 I C 3.264 179.388 176.117 0.012 0.000 1.084 381 I CA 1.108 62.453 61.300 0.075 0.000 1.365 381 I CB -0.691 37.402 38.000 0.155 0.000 1.064 381 I HN 0.320 nan 8.210 nan 0.000 0.410 382 A N 1.439 124.268 122.820 0.015 0.000 1.883 382 A HA -0.275 4.045 4.320 0.000 0.000 0.217 382 A C 2.245 179.826 177.584 -0.004 0.000 1.186 382 A CA 2.232 54.284 52.037 0.024 0.000 0.624 382 A CB -0.894 18.115 19.000 0.016 0.000 0.822 382 A HN 0.665 nan 8.150 nan 0.000 0.444 383 E N -0.730 119.438 120.200 -0.054 0.000 2.150 383 E HA -0.177 4.173 4.350 0.000 0.000 0.193 383 E C 1.611 178.114 176.600 -0.162 0.000 0.985 383 E CA 1.197 57.552 56.400 -0.074 0.000 0.814 383 E CB -0.391 29.273 29.700 -0.061 0.000 0.752 383 E HN 0.585 nan 8.360 nan 0.000 0.466 384 N N -0.256 118.247 118.700 -0.328 0.000 2.250 384 N HA -0.117 4.623 4.740 0.000 0.000 0.181 384 N C 1.534 176.618 175.510 -0.710 0.000 1.017 384 N CA 0.904 53.554 53.050 -0.665 0.000 0.866 384 N CB -0.175 37.546 38.487 -1.277 0.000 0.985 384 N HN 0.253 nan 8.380 nan 0.000 0.429 385 Y N 2.145 122.096 120.300 -0.580 0.000 2.200 385 Y HA -0.171 4.379 4.550 0.000 0.000 0.290 385 Y C 2.387 178.249 175.900 -0.064 0.000 1.137 385 Y CA 1.256 59.237 58.100 -0.197 0.000 1.163 385 Y CB -0.216 38.255 38.460 0.020 0.000 0.988 385 Y HN -0.107 nan 8.280 nan 0.000 0.518 386 V N -1.872 118.083 119.914 0.067 0.000 2.809 386 V HA 0.280 4.400 4.120 0.000 0.000 0.256 386 V C 0.885 176.964 176.094 -0.024 0.000 1.080 386 V CA 0.779 63.105 62.300 0.044 0.000 1.102 386 V CB -1.215 30.648 31.823 0.067 0.000 0.705 386 V HN 0.657 nan 8.190 nan 0.000 0.475 387 G N 0.346 109.104 108.800 -0.070 0.000 3.367 387 G HA2 0.035 3.995 3.960 0.000 0.000 0.686 387 G HA3 0.035 3.995 3.960 0.000 0.000 0.686 387 G C -1.039 173.853 174.900 -0.013 0.000 1.146 387 G CA -0.474 44.602 45.100 -0.040 0.000 0.913 387 G HN 0.345 nan 8.290 nan 0.000 0.554 388 L N 4.035 125.248 121.223 -0.016 0.000 2.467 388 L HA 0.429 4.769 4.340 0.000 0.000 0.270 388 L C -0.776 176.139 176.870 0.076 0.000 1.205 388 L CA -1.462 53.382 54.840 0.006 0.000 0.828 388 L CB -0.195 41.860 42.059 -0.006 0.000 1.101 388 L HN 0.561 nan 8.230 nan 0.000 0.479 389 P HA -0.006 nan 4.420 nan 0.000 0.269 389 P C -0.913 176.519 177.300 0.221 0.000 1.209 389 P CA -0.166 62.998 63.100 0.107 0.000 0.776 389 P CB 0.231 31.960 31.700 0.049 0.000 0.876 390 Y N 0.133 120.432 120.300 -0.002 0.000 2.379 390 Y HA 0.130 4.681 4.550 0.000 0.000 0.337 390 Y C 1.476 177.378 175.900 0.003 0.000 1.238 390 Y CA -0.579 57.523 58.100 0.003 0.000 1.405 390 Y CB 0.033 38.502 38.460 0.015 0.000 1.310 390 Y HN 0.453 nan 8.280 nan 0.000 0.569 391 E N 0.865 121.149 120.200 0.140 0.000 2.349 391 E HA 0.040 4.391 4.350 0.000 0.000 0.265 391 E C 0.087 176.740 176.600 0.089 0.000 1.064 391 E CA -0.266 56.181 56.400 0.080 0.000 0.886 391 E CB 1.009 30.729 29.700 0.033 0.000 1.036 391 E HN 0.658 nan 8.360 nan 0.000 0.413 392 E N 3.194 123.430 120.200 0.061 0.000 2.385 392 E HA 0.139 4.489 4.350 0.000 0.000 0.194 392 E C -0.208 176.413 176.600 0.036 0.000 1.013 392 E CA 0.363 56.794 56.400 0.053 0.000 0.866 392 E CB -0.230 29.492 29.700 0.037 0.000 0.832 392 E HN 0.581 nan 8.360 nan 0.000 0.500 393 I N -0.253 120.334 120.570 0.027 0.000 9.023 393 I HA -0.336 3.834 4.170 0.000 0.000 0.133 393 I C 0.252 176.375 176.117 0.010 0.000 1.867 393 I CA 0.784 62.094 61.300 0.017 0.000 2.037 393 I CB -0.436 37.572 38.000 0.013 0.000 3.942 393 I HN 0.284 nan 8.210 nan 0.000 0.169 394 E N 0.000 120.204 120.200 0.007 0.000 2.725 394 E HA 0.000 4.350 4.350 0.000 0.000 0.291 394 E CA 0.000 56.402 56.400 0.004 0.000 0.976 394 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 394 E HN 0.000 nan 8.360 nan 0.000 0.440