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 1nqe_1_A DATA FIRST_RESID 6 DATA SEQUENCE DTLVVTANRF EQPRSTVLAP TTVVTRQDID RWQSTSVNDV LRRLPGVDIT DATA SEQUENCE QNGGSGQLSS IFIRGTNASH VLVLIDGVRL NLAGVSGSAD LSQFPIALVQ DATA SEQUENCE RVEYIRGPRS AVYGSDAIGG VVNIITTRDE PGTEISAGWG SNSYQNYDVS DATA SEQUENCE TQQQLGDKTR VTLLGDYAHT HGXXXXXXXX XXXXXXXXXX GFLSKTLYGA DATA SEQUENCE LEHNFTDAWS GFVRGYGYDN RTNXXXXXXX XXXXXDTRKL YSQSWDAGLR DATA SEQUENCE YNGELIKSQL ITSYSHSKDY NYXXXXXXXX XXATLDEMKQ YTVQWANNVI DATA SEQUENCE VGHGSIGAGV DWQKQTTTPG TGYVEDGYDQ RNTGIYLTGL QQVGDFTFEG DATA SEQUENCE AARSDDNSQF GRHGTWQTSA GWEFIEGYRF IASYGTSYKA PNLGQLYGFY DATA SEQUENCE GNPNLDPEKS KQWEGAFEGL TAGVNWRISG YRNDVSDLID YDDHTLKYYN DATA SEQUENCE EGKARIKGVE ATANFDTGPL THTVSYDYVD ARNAITDTPL LRRAKQQVKY DATA SEQUENCE QLDWQLYDFD WGITYQYLGT RYDKDYSSYP YQTVKMGGVS LWDLAVAYPV DATA SEQUENCE TSHLTVRGKI ANLFDKDYET VYGYQTAGRE YTLSGSYTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.293 176.300 -0.012 0.000 2.045 6 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 6 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 7 T N -0.067 114.480 114.554 -0.012 0.000 2.770 7 T HA 0.118 4.464 4.350 -0.007 0.000 0.263 7 T C 0.960 175.657 174.700 -0.006 0.000 1.039 7 T CA 0.713 62.806 62.100 -0.011 0.000 1.142 7 T CB -0.041 68.820 68.868 -0.012 0.000 0.868 7 T HN 0.143 nan 8.240 nan 0.000 0.435 8 L N 2.779 124.000 121.223 -0.003 0.000 2.305 8 L HA 0.490 4.826 4.340 -0.007 0.000 0.281 8 L C -0.115 176.759 176.870 0.007 0.000 1.085 8 L CA -0.773 54.071 54.840 0.006 0.000 0.813 8 L CB 1.214 43.279 42.059 0.009 0.000 1.157 8 L HN 0.069 nan 8.230 nan 0.000 0.436 9 V N 1.437 121.360 119.914 0.015 0.000 2.960 9 V HA 0.535 4.651 4.120 -0.007 0.000 0.315 9 V C 0.304 176.418 176.094 0.032 0.000 1.087 9 V CA -0.505 61.805 62.300 0.017 0.000 0.982 9 V CB 1.918 33.749 31.823 0.014 0.000 1.039 9 V HN 0.561 nan 8.190 nan 0.000 0.437 10 V N -2.418 117.513 119.914 0.028 0.000 3.556 10 V HA 0.191 4.307 4.120 -0.007 0.000 0.287 10 V C 1.463 177.588 176.094 0.051 0.000 1.422 10 V CA 1.205 63.525 62.300 0.034 0.000 1.038 10 V CB -0.279 31.545 31.823 0.001 0.000 0.850 10 V HN 0.907 nan 8.190 nan 0.000 0.437 11 T N 1.154 115.744 114.554 0.060 0.000 3.067 11 T HA 0.282 4.628 4.350 -0.007 0.000 0.261 11 T C 2.020 176.817 174.700 0.161 0.000 1.110 11 T CA 1.371 63.536 62.100 0.109 0.000 1.113 11 T CB 0.193 69.088 68.868 0.044 0.000 0.917 11 T HN 0.668 nan 8.240 nan 0.000 0.499 12 A N 2.779 125.655 122.820 0.093 0.000 1.929 12 A HA -0.015 4.301 4.320 -0.007 0.000 0.216 12 A C 1.729 179.342 177.584 0.048 0.000 1.176 12 A CA 1.395 53.476 52.037 0.074 0.000 0.628 12 A CB -0.390 18.634 19.000 0.040 0.000 0.816 12 A HN 0.744 nan 8.150 nan 0.000 0.444 13 N N -3.785 114.950 118.700 0.058 0.000 2.167 13 N HA 0.210 4.946 4.740 -0.007 0.000 0.234 13 N C 0.331 175.884 175.510 0.072 0.000 1.312 13 N CA -0.024 53.054 53.050 0.047 0.000 0.861 13 N CB 0.558 39.117 38.487 0.120 0.000 1.217 13 N HN 0.266 nan 8.380 nan 0.000 0.504 14 R N -1.557 118.944 120.500 0.003 0.000 3.405 14 R HA -0.141 4.195 4.340 -0.007 0.000 0.458 14 R C -1.135 174.959 176.300 -0.344 0.000 0.589 14 R CA 1.229 57.233 56.100 -0.160 0.000 1.480 14 R CB -1.518 28.611 30.300 -0.286 0.000 2.107 14 R HN 0.225 nan 8.270 nan 0.000 0.379 15 F N 1.218 121.203 119.950 0.059 0.000 2.579 15 F HA 0.339 4.862 4.527 -0.007 0.000 0.324 15 F C 0.810 176.631 175.800 0.034 0.000 1.058 15 F CA -0.943 57.086 58.000 0.047 0.000 0.944 15 F CB 1.157 40.181 39.000 0.040 0.000 1.245 15 F HN -0.179 nan 8.300 nan 0.000 0.477 16 E N 2.187 122.517 120.200 0.218 0.000 2.465 16 E HA 0.076 4.422 4.350 -0.007 0.000 0.260 16 E C -0.645 176.017 176.600 0.103 0.000 0.980 16 E CA 0.277 56.748 56.400 0.119 0.000 0.927 16 E CB 0.551 30.305 29.700 0.090 0.000 0.934 16 E HN 0.537 nan 8.360 nan 0.000 0.459 17 Q N 1.831 121.673 119.800 0.069 0.000 2.472 17 Q HA 0.467 4.803 4.340 -0.007 0.000 0.281 17 Q C -2.983 173.035 176.000 0.031 0.000 0.997 17 Q CA -2.320 53.515 55.803 0.053 0.000 0.828 17 Q CB 1.727 30.502 28.738 0.061 0.000 1.443 17 Q HN 0.097 nan 8.270 nan 0.000 0.390 18 P HA 0.099 nan 4.420 nan 0.000 0.268 18 P C -0.158 177.141 177.300 -0.002 0.000 1.204 18 P CA -0.109 62.994 63.100 0.005 0.000 0.768 18 P CB 0.598 32.298 31.700 -0.000 0.000 0.842 19 R N 1.570 122.064 120.500 -0.011 0.000 2.127 19 R HA -0.136 4.199 4.340 -0.007 0.000 0.238 19 R C 2.107 178.387 176.300 -0.034 0.000 1.134 19 R CA 1.984 58.072 56.100 -0.020 0.000 0.975 19 R CB -0.650 29.635 30.300 -0.025 0.000 0.865 19 R HN 0.606 nan 8.270 nan 0.000 0.447 20 S N -0.801 114.876 115.700 -0.038 0.000 2.469 20 S HA -0.098 4.368 4.470 -0.007 0.000 0.238 20 S C 1.711 176.282 174.600 -0.048 0.000 0.998 20 S CA 1.474 59.641 58.200 -0.055 0.000 0.957 20 S CB 0.022 63.186 63.200 -0.059 0.000 0.764 20 S HN 0.135 nan 8.310 nan 0.000 0.514 21 T N 1.246 115.784 114.554 -0.027 0.000 3.060 21 T HA 0.326 4.672 4.350 -0.007 0.000 0.249 21 T C 0.093 174.788 174.700 -0.009 0.000 1.079 21 T CA -0.059 62.033 62.100 -0.013 0.000 1.013 21 T CB 0.051 68.923 68.868 0.007 0.000 0.975 21 T HN 0.217 nan 8.240 nan 0.000 0.518 22 V N 2.893 122.796 119.914 -0.018 0.000 2.432 22 V HA 0.273 4.389 4.120 -0.007 0.000 0.271 22 V C 1.191 177.259 176.094 -0.044 0.000 1.046 22 V CA -0.080 62.207 62.300 -0.020 0.000 0.945 22 V CB 1.272 33.081 31.823 -0.022 0.000 0.992 22 V HN 0.401 nan 8.190 nan 0.000 0.471 23 L N 3.645 124.841 121.223 -0.045 0.000 2.341 23 L HA 0.186 4.522 4.340 -0.007 0.000 0.214 23 L C 1.571 178.391 176.870 -0.083 0.000 1.115 23 L CA 0.557 55.356 54.840 -0.069 0.000 0.820 23 L CB -0.077 41.943 42.059 -0.065 0.000 0.944 23 L HN 0.773 nan 8.230 nan 0.000 0.452 24 A N 0.526 123.301 122.820 -0.076 0.000 2.386 24 A HA 0.388 4.704 4.320 -0.007 0.000 0.248 24 A C -2.238 175.283 177.584 -0.105 0.000 1.082 24 A CA -1.100 50.880 52.037 -0.095 0.000 0.789 24 A CB -0.381 18.561 19.000 -0.096 0.000 1.025 24 A HN -0.065 nan 8.150 nan 0.000 0.490 25 P HA 0.256 nan 4.420 nan 0.000 0.267 25 P C -0.296 176.896 177.300 -0.181 0.000 1.205 25 P CA 0.364 63.384 63.100 -0.133 0.000 0.765 25 P CB 0.875 32.496 31.700 -0.132 0.000 0.828 26 T N 1.910 116.378 114.554 -0.143 0.000 2.900 26 T HA 0.593 4.939 4.350 -0.007 0.000 0.295 26 T C -1.091 173.551 174.700 -0.097 0.000 1.044 26 T CA -0.298 61.718 62.100 -0.139 0.000 0.995 26 T CB 0.798 69.618 68.868 -0.079 0.000 1.072 26 T HN 0.196 nan 8.240 nan 0.000 0.473 27 T N 2.872 117.384 114.554 -0.070 0.000 2.886 27 T HA 0.641 4.987 4.350 -0.007 0.000 0.292 27 T C -1.099 173.644 174.700 0.072 0.000 1.012 27 T CA -0.494 61.624 62.100 0.030 0.000 0.982 27 T CB 1.549 70.484 68.868 0.112 0.000 1.018 27 T HN 0.477 nan 8.240 nan 0.000 0.451 28 V N 3.343 123.296 119.914 0.064 0.000 2.540 28 V HA 0.580 4.696 4.120 -0.007 0.000 0.302 28 V C -0.459 175.670 176.094 0.059 0.000 1.035 28 V CA -0.702 61.629 62.300 0.052 0.000 0.873 28 V CB 1.962 33.796 31.823 0.018 0.000 0.992 28 V HN 0.721 nan 8.190 nan 0.000 0.428 29 V N 4.037 123.981 119.914 0.050 0.000 2.459 29 V HA 0.621 4.737 4.120 -0.007 0.000 0.295 29 V C 0.393 176.451 176.094 -0.059 0.000 1.029 29 V CA -0.407 61.904 62.300 0.018 0.000 0.874 29 V CB 2.116 33.996 31.823 0.094 0.000 0.985 29 V HN 1.025 nan 8.190 nan 0.000 0.438 30 T N 1.549 116.023 114.554 -0.133 0.000 2.948 30 T HA 0.452 4.798 4.350 -0.007 0.000 0.285 30 T C 0.904 175.494 174.700 -0.183 0.000 1.019 30 T CA -0.618 61.400 62.100 -0.136 0.000 1.013 30 T CB 1.842 70.631 68.868 -0.132 0.000 1.117 30 T HN 0.432 nan 8.240 nan 0.000 0.533 31 R N 0.383 120.797 120.500 -0.144 0.000 2.096 31 R HA -0.092 4.244 4.340 -0.007 0.000 0.235 31 R C 2.321 178.511 176.300 -0.182 0.000 1.127 31 R CA 1.924 57.937 56.100 -0.144 0.000 0.968 31 R CB -1.365 28.870 30.300 -0.109 0.000 0.861 31 R HN 0.877 nan 8.270 nan 0.000 0.440 32 Q N -0.037 119.653 119.800 -0.182 0.000 2.112 32 Q HA -0.192 4.144 4.340 -0.007 0.000 0.206 32 Q C 1.005 176.812 176.000 -0.321 0.000 0.987 32 Q CA 2.114 57.797 55.803 -0.200 0.000 0.858 32 Q CB -0.107 28.534 28.738 -0.162 0.000 0.905 32 Q HN 0.417 nan 8.270 nan 0.000 0.420 33 D N 0.184 120.313 120.400 -0.451 0.000 2.097 33 D HA -0.138 4.498 4.640 -0.007 0.000 0.195 33 D C 1.966 177.641 176.300 -1.041 0.000 0.989 33 D CA 1.105 54.567 54.000 -0.897 0.000 0.827 33 D CB -0.224 39.941 40.800 -1.058 0.000 0.966 33 D HN 0.345 nan 8.370 nan 0.000 0.456 34 I N 1.254 121.477 120.570 -0.577 0.000 2.286 34 I HA -0.236 3.930 4.170 -0.007 0.000 0.248 34 I C 1.853 177.891 176.117 -0.133 0.000 1.115 34 I CA 0.979 62.133 61.300 -0.242 0.000 1.392 34 I CB -0.113 37.826 38.000 -0.102 0.000 1.065 34 I HN -0.140 nan 8.210 nan 0.000 0.418 35 D N 0.708 121.009 120.400 -0.165 0.000 2.117 35 D HA -0.130 4.506 4.640 -0.007 0.000 0.197 35 D C 2.356 178.605 176.300 -0.086 0.000 0.987 35 D CA 1.126 55.069 54.000 -0.095 0.000 0.829 35 D CB -0.197 40.543 40.800 -0.099 0.000 0.961 35 D HN 0.264 nan 8.370 nan 0.000 0.460 36 R N -0.191 120.205 120.500 -0.174 0.000 2.066 36 R HA -0.103 4.233 4.340 -0.007 0.000 0.232 36 R C 2.238 178.571 176.300 0.054 0.000 1.131 36 R CA 0.965 56.997 56.100 -0.113 0.000 0.955 36 R CB -0.219 29.964 30.300 -0.196 0.000 0.851 36 R HN 0.287 nan 8.270 nan 0.000 0.432 37 W N 0.809 122.102 121.300 -0.012 0.000 2.465 37 W HA -0.046 4.610 4.660 -0.007 0.000 0.268 37 W C 0.640 177.156 176.519 -0.006 0.000 1.242 37 W CA 0.393 57.736 57.345 -0.003 0.000 1.248 37 W CB -0.484 28.975 29.460 -0.001 0.000 1.118 37 W HN 0.309 nan 8.180 nan 0.000 0.587 38 Q N -0.770 119.142 119.800 0.187 0.000 2.503 38 Q HA -0.172 4.163 4.340 -0.007 0.000 0.267 38 Q C 0.233 176.289 176.000 0.093 0.000 1.030 38 Q CA 0.521 56.388 55.803 0.108 0.000 1.041 38 Q CB -1.925 26.863 28.738 0.084 0.000 1.406 38 Q HN -0.045 nan 8.270 nan 0.000 0.524 39 S N 0.376 116.159 115.700 0.139 0.000 2.552 39 S HA 0.105 4.571 4.470 -0.007 0.000 0.289 39 S C 1.286 175.913 174.600 0.046 0.000 1.304 39 S CA 0.659 58.914 58.200 0.093 0.000 1.063 39 S CB 0.800 64.089 63.200 0.148 0.000 0.848 39 S HN 0.443 nan 8.310 nan 0.000 0.499 40 T N -1.688 112.865 114.554 -0.001 0.000 3.129 40 T HA 0.381 4.727 4.350 -0.007 0.000 0.267 40 T C 0.252 174.971 174.700 0.030 0.000 1.018 40 T CA -0.053 62.051 62.100 0.006 0.000 0.903 40 T CB -0.261 68.527 68.868 -0.133 0.000 1.067 40 T HN 0.636 nan 8.240 nan 0.000 0.549 41 S N -0.902 114.807 115.700 0.015 0.000 2.588 41 S HA 0.528 4.994 4.470 -0.007 0.000 0.269 41 S C 0.551 175.155 174.600 0.006 0.000 1.157 41 S CA -0.516 57.688 58.200 0.006 0.000 0.824 41 S CB 1.347 64.526 63.200 -0.034 0.000 1.126 41 S HN -0.120 nan 8.310 nan 0.000 0.464 42 V N 1.709 121.625 119.914 0.003 0.000 2.427 42 V HA -0.120 3.996 4.120 -0.007 0.000 0.248 42 V C 2.312 178.378 176.094 -0.046 0.000 1.051 42 V CA 1.969 64.265 62.300 -0.007 0.000 1.048 42 V CB -1.152 30.669 31.823 -0.003 0.000 0.666 42 V HN 0.856 nan 8.190 nan 0.000 0.456 43 N N 0.548 119.208 118.700 -0.067 0.000 2.149 43 N HA -0.211 4.525 4.740 -0.007 0.000 0.188 43 N C 1.638 177.101 175.510 -0.078 0.000 1.019 43 N CA 1.894 54.891 53.050 -0.089 0.000 0.857 43 N CB -0.449 37.977 38.487 -0.101 0.000 0.997 43 N HN 0.641 nan 8.380 nan 0.000 0.426 44 D N -0.116 120.251 120.400 -0.056 0.000 2.219 44 D HA -0.042 4.594 4.640 -0.007 0.000 0.205 44 D C 1.748 178.014 176.300 -0.057 0.000 0.970 44 D CA 0.382 54.348 54.000 -0.057 0.000 0.851 44 D CB 0.266 41.048 40.800 -0.031 0.000 0.943 44 D HN -0.043 nan 8.370 nan 0.000 0.488 45 V N 0.343 120.259 119.914 0.002 0.000 2.323 45 V HA -0.176 3.940 4.120 -0.007 0.000 0.244 45 V C 2.543 178.617 176.094 -0.032 0.000 1.041 45 V CA 1.182 63.520 62.300 0.064 0.000 1.025 45 V CB -0.465 31.441 31.823 0.137 0.000 0.656 45 V HN 0.317 nan 8.190 nan 0.000 0.451 46 L N 0.366 121.540 121.223 -0.081 0.000 2.093 46 L HA -0.146 4.190 4.340 -0.007 0.000 0.208 46 L C 2.786 179.568 176.870 -0.147 0.000 1.085 46 L CA 1.708 56.459 54.840 -0.147 0.000 0.755 46 L CB -0.829 41.107 42.059 -0.205 0.000 0.904 46 L HN 0.381 nan 8.230 nan 0.000 0.435 47 R N 1.568 121.988 120.500 -0.133 0.000 2.154 47 R HA -0.219 4.117 4.340 -0.007 0.000 0.248 47 R C 1.979 178.193 176.300 -0.143 0.000 1.155 47 R CA 1.731 57.756 56.100 -0.125 0.000 0.979 47 R CB -0.353 29.876 30.300 -0.119 0.000 0.869 47 R HN 0.363 nan 8.270 nan 0.000 0.452 48 R N 0.336 120.721 120.500 -0.192 0.000 2.280 48 R HA 0.180 4.516 4.340 -0.007 0.000 0.207 48 R C 0.423 176.653 176.300 -0.116 0.000 1.043 48 R CA 0.326 56.284 56.100 -0.237 0.000 1.006 48 R CB -0.036 29.971 30.300 -0.490 0.000 0.885 48 R HN 0.207 nan 8.270 nan 0.000 0.467 49 L N 0.944 122.142 121.223 -0.041 0.000 2.352 49 L HA 0.435 4.771 4.340 -0.007 0.000 0.269 49 L C -2.309 174.639 176.870 0.129 0.000 1.034 49 L CA -2.847 52.041 54.840 0.081 0.000 0.806 49 L CB 0.956 43.117 42.059 0.170 0.000 1.244 49 L HN -0.330 nan 8.230 nan 0.000 0.447 50 P HA 0.077 nan 4.420 nan 0.000 0.268 50 P C 0.676 178.085 177.300 0.182 0.000 1.204 50 P CA 0.614 63.790 63.100 0.128 0.000 0.768 50 P CB 0.731 32.475 31.700 0.074 0.000 0.842 51 G N 1.404 110.273 108.800 0.114 0.000 2.184 51 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.264 51 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.264 51 G C 0.051 175.024 174.900 0.122 0.000 0.975 51 G CA -0.055 45.118 45.100 0.121 0.000 0.642 51 G HN 0.518 nan 8.290 nan 0.000 0.536 52 V N 1.088 121.056 119.914 0.089 0.000 2.432 52 V HA 0.580 4.696 4.120 -0.007 0.000 0.275 52 V C -0.245 175.854 176.094 0.007 0.000 1.043 52 V CA -0.265 62.043 62.300 0.013 0.000 0.925 52 V CB 1.795 33.568 31.823 -0.083 0.000 0.985 52 V HN 0.316 nan 8.190 nan 0.000 0.466 53 D N 4.937 125.365 120.400 0.046 0.000 2.469 53 D HA 0.455 5.091 4.640 -0.007 0.000 0.251 53 D C -0.837 175.545 176.300 0.137 0.000 1.173 53 D CA -0.234 53.813 54.000 0.078 0.000 0.882 53 D CB 1.111 41.968 40.800 0.096 0.000 1.129 53 D HN 0.413 nan 8.370 nan 0.000 0.549 54 I N 3.035 123.634 120.570 0.049 0.000 2.378 54 I HA 0.299 4.465 4.170 -0.007 0.000 0.291 54 I C 0.453 176.592 176.117 0.037 0.000 0.992 54 I CA -0.532 60.770 61.300 0.003 0.000 1.154 54 I CB 1.942 39.900 38.000 -0.071 0.000 1.315 54 I HN 0.332 nan 8.210 nan 0.000 0.448 55 T N 2.761 117.348 114.554 0.053 0.000 2.918 55 T HA 0.641 4.987 4.350 -0.007 0.000 0.286 55 T C -0.721 173.946 174.700 -0.054 0.000 1.026 55 T CA -0.718 61.410 62.100 0.047 0.000 1.031 55 T CB 2.340 71.300 68.868 0.153 0.000 1.046 55 T HN 0.630 nan 8.240 nan 0.000 0.479 56 Q N 0.729 120.480 119.800 -0.082 0.000 2.340 56 Q HA 0.352 4.688 4.340 -0.007 0.000 0.276 56 Q C -1.161 174.711 176.000 -0.213 0.000 1.048 56 Q CA -0.772 54.940 55.803 -0.152 0.000 0.832 56 Q CB 1.535 30.191 28.738 -0.136 0.000 1.373 56 Q HN 0.645 nan 8.270 nan 0.000 0.409 57 N N 2.123 120.623 118.700 -0.334 0.000 3.111 57 N HA 0.282 5.018 4.740 -0.007 0.000 0.302 57 N C 0.042 175.431 175.510 -0.202 0.000 1.317 57 N CA 1.185 53.876 53.050 -0.598 0.000 1.151 57 N CB 0.449 38.475 38.487 -0.768 0.000 1.456 57 N HN 0.809 nan 8.380 nan 0.000 0.547 58 G N -1.364 107.384 108.800 -0.087 0.000 2.460 58 G HA2 -0.080 3.876 3.960 -0.007 0.000 0.207 58 G HA3 -0.080 3.876 3.960 -0.007 0.000 0.207 58 G C 0.243 175.087 174.900 -0.094 0.000 1.170 58 G CA -0.452 44.626 45.100 -0.036 0.000 1.151 58 G HN 0.538 nan 8.290 nan 0.000 0.575 59 G N -0.503 108.247 108.800 -0.084 0.000 2.695 59 G HA2 0.638 4.594 3.960 -0.007 0.000 0.213 59 G HA3 0.638 4.594 3.960 -0.007 0.000 0.213 59 G C 0.835 175.650 174.900 -0.142 0.000 1.406 59 G CA 1.289 46.332 45.100 -0.094 0.000 1.049 59 G HN 2.037 nan 8.290 nan 0.000 0.573 60 S N -0.982 114.637 115.700 -0.135 0.000 2.552 60 S HA 0.396 4.862 4.470 -0.007 0.000 0.289 60 S C 1.500 175.801 174.600 -0.497 0.000 1.304 60 S CA 1.121 59.181 58.200 -0.232 0.000 1.063 60 S CB 0.182 63.339 63.200 -0.071 0.000 0.848 60 S HN 2.375 nan 8.310 nan 0.000 0.499 61 G N 3.084 111.378 108.800 -0.844 0.000 2.284 61 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.247 61 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.247 61 G C 0.075 174.645 174.900 -0.550 0.000 1.012 61 G CA 0.309 44.641 45.100 -1.279 0.000 0.618 61 G HN 0.813 nan 8.290 nan 0.000 0.521 62 Q N 0.552 120.142 119.800 -0.351 0.000 2.417 62 Q HA 0.552 4.888 4.340 -0.007 0.000 0.241 62 Q C 1.215 177.080 176.000 -0.225 0.000 1.008 62 Q CA -0.398 55.267 55.803 -0.230 0.000 0.901 62 Q CB 0.642 29.270 28.738 -0.184 0.000 1.259 62 Q HN 0.540 nan 8.270 nan 0.000 0.489 63 L N 1.451 122.556 121.223 -0.197 0.000 2.543 63 L HA 0.023 4.359 4.340 -0.007 0.000 0.285 63 L C 0.622 177.370 176.870 -0.204 0.000 1.236 63 L CA 0.420 55.150 54.840 -0.183 0.000 0.871 63 L CB -0.048 41.910 42.059 -0.168 0.000 1.121 63 L HN 0.757 nan 8.230 nan 0.000 0.501 64 S N 0.786 116.375 115.700 -0.184 0.000 2.579 64 S HA 0.727 5.193 4.470 -0.007 0.000 0.272 64 S C -0.922 173.551 174.600 -0.211 0.000 1.141 64 S CA -0.908 57.180 58.200 -0.187 0.000 0.843 64 S CB 2.116 65.211 63.200 -0.176 0.000 1.122 64 S HN 0.430 nan 8.310 nan 0.000 0.468 65 S N 0.792 116.338 115.700 -0.257 0.000 2.526 65 S HA 0.640 5.106 4.470 -0.007 0.000 0.293 65 S C -0.872 173.402 174.600 -0.543 0.000 1.092 65 S CA -0.755 57.177 58.200 -0.447 0.000 0.980 65 S CB 0.886 63.736 63.200 -0.583 0.000 1.048 65 S HN 0.689 nan 8.310 nan 0.000 0.483 66 I N 2.785 123.004 120.570 -0.584 0.000 2.355 66 I HA 0.394 4.560 4.170 -0.007 0.000 0.288 66 I C -1.392 174.425 176.117 -0.501 0.000 0.999 66 I CA -0.423 60.619 61.300 -0.430 0.000 1.163 66 I CB 0.810 38.639 38.000 -0.285 0.000 1.316 66 I HN 0.516 nan 8.210 nan 0.000 0.454 67 F N 6.668 126.573 119.950 -0.075 0.000 2.347 67 F HA 0.432 4.955 4.527 -0.007 0.000 0.366 67 F C 0.100 175.877 175.800 -0.038 0.000 1.107 67 F CA -0.766 57.202 58.000 -0.054 0.000 1.058 67 F CB 0.899 39.869 39.000 -0.050 0.000 1.236 67 F HN 0.194 nan 8.300 nan 0.000 0.456 68 I N 4.152 124.790 120.570 0.114 0.000 2.325 68 I HA 0.244 4.410 4.170 -0.007 0.000 0.291 68 I C 0.803 176.973 176.117 0.089 0.000 1.019 68 I CA -0.539 60.816 61.300 0.091 0.000 1.302 68 I CB 0.898 38.943 38.000 0.076 0.000 1.401 68 I HN 0.675 nan 8.210 nan 0.000 0.485 69 R N 4.386 124.937 120.500 0.086 0.000 3.333 69 R HA -0.241 4.095 4.340 -0.007 0.000 0.256 69 R C 1.099 177.486 176.300 0.145 0.000 1.010 69 R CA 0.570 56.726 56.100 0.093 0.000 0.680 69 R CB -1.783 28.438 30.300 -0.133 0.000 1.102 69 R HN 1.137 nan 8.270 nan 0.000 0.440 70 G N -1.271 107.598 108.800 0.114 0.000 2.205 70 G HA2 -0.405 3.550 3.960 -0.007 0.000 0.261 70 G HA3 -0.405 3.550 3.960 -0.007 0.000 0.261 70 G C 0.356 175.318 174.900 0.104 0.000 0.980 70 G CA 0.756 45.898 45.100 0.070 0.000 0.632 70 G HN 0.785 nan 8.290 nan 0.000 0.533 71 T N -0.424 114.223 114.554 0.155 0.000 2.828 71 T HA 0.522 4.868 4.350 -0.007 0.000 0.290 71 T C 0.641 175.474 174.700 0.221 0.000 1.019 71 T CA -0.071 62.144 62.100 0.192 0.000 1.031 71 T CB 1.066 70.060 68.868 0.210 0.000 1.001 71 T HN 0.228 nan 8.240 nan 0.000 0.531 72 N N 0.304 119.050 118.700 0.077 0.000 2.307 72 N HA 0.247 4.983 4.740 -0.007 0.000 0.230 72 N C 1.529 177.003 175.510 -0.061 0.000 1.297 72 N CA 0.236 53.267 53.050 -0.031 0.000 0.884 72 N CB 0.070 38.277 38.487 -0.466 0.000 1.115 72 N HN 0.864 nan 8.380 nan 0.000 0.436 73 A N 0.560 123.293 122.820 -0.145 0.000 2.019 73 A HA -0.154 4.162 4.320 -0.007 0.000 0.219 73 A C 1.810 179.251 177.584 -0.239 0.000 1.164 73 A CA 1.888 53.691 52.037 -0.390 0.000 0.644 73 A CB -0.620 18.081 19.000 -0.498 0.000 0.805 73 A HN 0.681 nan 8.150 nan 0.000 0.449 74 S N -1.761 113.817 115.700 -0.204 0.000 2.593 74 S HA 0.038 4.504 4.470 -0.007 0.000 0.217 74 S C 0.856 175.489 174.600 0.055 0.000 0.966 74 S CA 0.372 58.508 58.200 -0.108 0.000 0.914 74 S CB -0.732 62.406 63.200 -0.104 0.000 0.776 74 S HN 0.770 nan 8.310 nan 0.000 0.523 75 H N -0.027 118.997 119.070 -0.077 0.000 2.505 75 H HA 0.476 5.028 4.556 -0.007 0.000 0.286 75 H C -0.270 175.008 175.328 -0.083 0.000 1.072 75 H CA -0.365 55.640 56.048 -0.071 0.000 1.141 75 H CB 0.848 30.590 29.762 -0.032 0.000 1.550 75 H HN 0.267 nan 8.280 nan 0.000 0.547 76 V N 1.992 121.910 119.914 0.006 0.000 2.459 76 V HA 0.214 4.330 4.120 -0.007 0.000 0.295 76 V C -0.844 175.195 176.094 -0.092 0.000 1.029 76 V CA -1.000 61.269 62.300 -0.052 0.000 0.874 76 V CB 1.603 33.375 31.823 -0.085 0.000 0.985 76 V HN 0.148 nan 8.190 nan 0.000 0.438 77 L N 8.071 129.228 121.223 -0.110 0.000 2.261 77 L HA 0.536 4.872 4.340 -0.007 0.000 0.289 77 L C -0.424 176.340 176.870 -0.177 0.000 1.059 77 L CA 0.447 55.198 54.840 -0.148 0.000 0.816 77 L CB 1.163 43.117 42.059 -0.176 0.000 1.191 77 L HN 0.506 nan 8.230 nan 0.000 0.431 78 V N 6.901 126.710 119.914 -0.176 0.000 2.407 78 V HA 0.428 4.544 4.120 -0.007 0.000 0.278 78 V C 0.207 176.180 176.094 -0.203 0.000 1.037 78 V CA -0.512 61.668 62.300 -0.200 0.000 0.900 78 V CB 1.316 33.018 31.823 -0.201 0.000 0.983 78 V HN 0.609 nan 8.190 nan 0.000 0.459 79 L N 5.483 126.571 121.223 -0.226 0.000 2.342 79 L HA 0.640 4.976 4.340 -0.007 0.000 0.271 79 L C -0.876 175.885 176.870 -0.183 0.000 1.008 79 L CA -0.748 53.974 54.840 -0.198 0.000 0.818 79 L CB 2.127 44.034 42.059 -0.253 0.000 1.296 79 L HN 0.364 nan 8.230 nan 0.000 0.427 80 I N 1.894 122.396 120.570 -0.112 0.000 2.389 80 I HA 0.216 4.382 4.170 -0.007 0.000 0.288 80 I C -0.162 175.968 176.117 0.022 0.000 0.999 80 I CA -0.302 60.953 61.300 -0.076 0.000 1.129 80 I CB 1.270 39.279 38.000 0.015 0.000 1.288 80 I HN 0.666 nan 8.210 nan 0.000 0.444 81 D N 5.577 125.980 120.400 0.005 0.000 2.701 81 D HA -0.202 4.434 4.640 -0.007 0.000 0.235 81 D C 1.270 177.589 176.300 0.033 0.000 1.155 81 D CA 1.546 55.563 54.000 0.028 0.000 0.649 81 D CB -0.713 40.142 40.800 0.093 0.000 1.050 81 D HN 1.158 nan 8.370 nan 0.000 0.425 82 G N -2.509 106.286 108.800 -0.008 0.000 2.195 82 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.246 82 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.246 82 G C 0.245 175.169 174.900 0.040 0.000 0.984 82 G CA 0.197 45.310 45.100 0.021 0.000 0.633 82 G HN 0.616 nan 8.290 nan 0.000 0.525 83 V N 0.968 120.900 119.914 0.030 0.000 2.588 83 V HA 0.542 4.658 4.120 -0.007 0.000 0.304 83 V C 0.909 177.002 176.094 -0.002 0.000 1.042 83 V CA -1.006 61.326 62.300 0.053 0.000 0.877 83 V CB 1.758 33.648 31.823 0.112 0.000 0.996 83 V HN 0.504 nan 8.190 nan 0.000 0.425 84 R N 2.753 123.242 120.500 -0.018 0.000 2.481 84 R HA -0.029 4.307 4.340 -0.007 0.000 0.291 84 R C -0.219 176.061 176.300 -0.033 0.000 0.934 84 R CA -0.264 55.808 56.100 -0.048 0.000 1.116 84 R CB 0.115 30.396 30.300 -0.032 0.000 0.895 84 R HN 0.609 nan 8.270 nan 0.000 0.410 85 L N 5.641 126.830 121.223 -0.057 0.000 2.513 85 L HA -0.010 4.326 4.340 -0.007 0.000 0.272 85 L C 1.308 178.173 176.870 -0.008 0.000 1.187 85 L CA 0.287 55.108 54.840 -0.031 0.000 0.895 85 L CB 0.646 42.656 42.059 -0.081 0.000 1.147 85 L HN 0.831 nan 8.230 nan 0.000 0.483 86 N N 5.776 124.490 118.700 0.024 0.000 2.106 86 N HA -0.216 4.519 4.740 -0.007 0.000 0.188 86 N C 1.401 176.915 175.510 0.007 0.000 1.029 86 N CA 2.015 55.064 53.050 -0.001 0.000 0.848 86 N CB -0.717 37.756 38.487 -0.024 0.000 1.007 86 N HN 0.791 nan 8.380 nan 0.000 0.423 87 L N 0.461 121.711 121.223 0.045 0.000 2.283 87 L HA -0.150 4.186 4.340 -0.007 0.000 0.217 87 L C 2.476 179.350 176.870 0.006 0.000 1.104 87 L CA 1.463 56.329 54.840 0.044 0.000 0.772 87 L CB -0.710 41.411 42.059 0.102 0.000 0.899 87 L HN 0.287 nan 8.230 nan 0.000 0.439 88 A N 0.116 122.928 122.820 -0.013 0.000 2.167 88 A HA 0.108 4.424 4.320 -0.007 0.000 0.214 88 A C 2.345 179.913 177.584 -0.026 0.000 1.151 88 A CA 0.946 52.963 52.037 -0.034 0.000 0.735 88 A CB -0.668 18.299 19.000 -0.055 0.000 0.802 88 A HN 0.422 nan 8.150 nan 0.000 0.467 89 G N -0.190 108.600 108.800 -0.016 0.000 2.421 89 G HA2 -0.130 3.826 3.960 -0.007 0.000 0.216 89 G HA3 -0.130 3.826 3.960 -0.007 0.000 0.216 89 G C 1.478 176.378 174.900 -0.000 0.000 1.171 89 G CA 1.337 46.431 45.100 -0.010 0.000 0.775 89 G HN 0.272 nan 8.290 nan 0.000 0.543 90 V N 1.582 121.497 119.914 0.002 0.000 2.283 90 V HA -0.140 3.976 4.120 -0.007 0.000 0.243 90 V C 3.184 179.283 176.094 0.008 0.000 1.039 90 V CA 2.359 64.667 62.300 0.012 0.000 1.016 90 V CB -0.291 31.538 31.823 0.010 0.000 0.650 90 V HN 0.597 nan 8.190 nan 0.000 0.449 91 S N 0.058 115.755 115.700 -0.005 0.000 2.527 91 S HA 0.163 4.629 4.470 -0.007 0.000 0.222 91 S C 1.607 176.188 174.600 -0.032 0.000 0.985 91 S CA 0.693 58.885 58.200 -0.014 0.000 0.921 91 S CB 0.158 63.344 63.200 -0.024 0.000 0.772 91 S HN 1.296 nan 8.310 nan 0.000 0.529 92 G N 0.258 109.040 108.800 -0.030 0.000 2.246 92 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.273 92 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.273 92 G C -0.096 174.772 174.900 -0.053 0.000 1.055 92 G CA 0.353 45.431 45.100 -0.037 0.000 0.851 92 G HN 1.298 nan 8.290 nan 0.000 0.500 93 S N -1.342 114.320 115.700 -0.064 0.000 2.584 93 S HA 0.728 5.194 4.470 -0.007 0.000 0.280 93 S C 0.032 174.571 174.600 -0.102 0.000 1.162 93 S CA 0.599 58.744 58.200 -0.092 0.000 0.951 93 S CB 0.934 64.069 63.200 -0.108 0.000 1.108 93 S HN 1.951 nan 8.310 nan 0.000 0.464 94 A N 3.371 126.119 122.820 -0.120 0.000 2.454 94 A HA 0.517 4.833 4.320 -0.007 0.000 0.260 94 A C -0.233 177.263 177.584 -0.147 0.000 1.106 94 A CA 0.108 52.069 52.037 -0.126 0.000 0.780 94 A CB 0.120 19.035 19.000 -0.142 0.000 1.044 94 A HN 0.701 nan 8.150 nan 0.000 0.498 95 D N 2.656 122.987 120.400 -0.114 0.000 2.542 95 D HA 0.379 5.015 4.640 -0.007 0.000 0.252 95 D C 0.112 176.363 176.300 -0.082 0.000 1.222 95 D CA -0.353 53.576 54.000 -0.118 0.000 0.895 95 D CB 1.064 41.801 40.800 -0.105 0.000 1.207 95 D HN 0.345 nan 8.370 nan 0.000 0.558 96 L N 2.634 123.796 121.223 -0.103 0.000 2.611 96 L HA 0.036 4.372 4.340 -0.007 0.000 0.229 96 L C 2.169 179.017 176.870 -0.037 0.000 1.137 96 L CA 0.116 54.920 54.840 -0.059 0.000 0.901 96 L CB -0.041 41.952 42.059 -0.111 0.000 1.098 96 L HN 0.360 nan 8.230 nan 0.000 0.456 97 S N -0.716 114.929 115.700 -0.093 0.000 2.442 97 S HA -0.173 4.293 4.470 -0.007 0.000 0.236 97 S C 1.751 176.252 174.600 -0.164 0.000 1.007 97 S CA 0.735 58.838 58.200 -0.162 0.000 0.965 97 S CB -0.066 62.999 63.200 -0.226 0.000 0.773 97 S HN 0.445 nan 8.310 nan 0.000 0.504 98 Q N -0.352 119.429 119.800 -0.031 0.000 2.402 98 Q HA 0.336 4.672 4.340 -0.007 0.000 0.206 98 Q C -0.181 175.843 176.000 0.041 0.000 0.919 98 Q CA -0.070 55.785 55.803 0.087 0.000 0.923 98 Q CB -0.113 28.734 28.738 0.182 0.000 1.048 98 Q HN 0.683 nan 8.270 nan 0.000 0.515 99 F N 4.422 124.295 119.950 -0.128 0.000 2.467 99 F HA 0.196 4.719 4.527 -0.007 0.000 0.362 99 F C -1.928 173.696 175.800 -0.294 0.000 1.090 99 F CA -2.544 55.289 58.000 -0.278 0.000 1.202 99 F CB 0.844 39.762 39.000 -0.136 0.000 1.113 99 F HN -0.121 nan 8.300 nan 0.000 0.541 100 P HA -0.021 nan 4.420 nan 0.000 0.267 100 P C 0.750 177.913 177.300 -0.229 0.000 1.209 100 P CA 0.110 62.921 63.100 -0.483 0.000 0.763 100 P CB 0.957 32.280 31.700 -0.628 0.000 0.816 101 I N 4.301 124.828 120.570 -0.072 0.000 2.361 101 I HA -0.210 3.956 4.170 -0.007 0.000 0.251 101 I C 2.065 178.153 176.117 -0.049 0.000 1.133 101 I CA 1.496 62.792 61.300 -0.006 0.000 1.413 101 I CB -0.870 37.143 38.000 0.021 0.000 1.073 101 I HN 0.423 nan 8.210 nan 0.000 0.424 102 A N -0.300 122.461 122.820 -0.098 0.000 2.076 102 A HA -0.133 4.182 4.320 -0.007 0.000 0.220 102 A C 1.948 179.428 177.584 -0.174 0.000 1.160 102 A CA 1.319 53.289 52.037 -0.113 0.000 0.653 102 A CB -0.738 18.194 19.000 -0.113 0.000 0.801 102 A HN 0.428 nan 8.150 nan 0.000 0.455 103 L N -0.714 120.381 121.223 -0.214 0.000 2.558 103 L HA 0.138 4.474 4.340 -0.007 0.000 0.225 103 L C 0.498 177.276 176.870 -0.153 0.000 1.128 103 L CA 0.576 55.244 54.840 -0.286 0.000 0.868 103 L CB 0.061 41.880 42.059 -0.399 0.000 1.006 103 L HN 0.104 nan 8.230 nan 0.000 0.454 104 V N 1.024 120.906 119.914 -0.053 0.000 2.427 104 V HA 0.099 4.215 4.120 -0.007 0.000 0.268 104 V C 0.987 177.034 176.094 -0.079 0.000 1.046 104 V CA -0.222 62.062 62.300 -0.027 0.000 0.970 104 V CB 0.999 32.829 31.823 0.012 0.000 1.001 104 V HN 0.322 nan 8.190 nan 0.000 0.476 105 Q N 3.650 123.394 119.800 -0.093 0.000 2.392 105 Q HA 0.281 4.617 4.340 -0.007 0.000 0.219 105 Q C 0.763 176.715 176.000 -0.080 0.000 0.895 105 Q CA 0.282 56.027 55.803 -0.097 0.000 0.929 105 Q CB 1.080 29.753 28.738 -0.109 0.000 1.077 105 Q HN 0.736 nan 8.270 nan 0.000 0.532 106 R N -0.428 120.032 120.500 -0.067 0.000 2.604 106 R HA 0.456 4.792 4.340 -0.007 0.000 0.261 106 R C -1.910 174.362 176.300 -0.047 0.000 1.080 106 R CA -0.236 55.830 56.100 -0.056 0.000 0.917 106 R CB 1.618 31.887 30.300 -0.051 0.000 1.252 106 R HN -0.141 nan 8.270 nan 0.000 0.456 107 V N 2.947 122.844 119.914 -0.029 0.000 2.487 107 V HA 0.444 4.560 4.120 -0.007 0.000 0.298 107 V C -0.654 175.446 176.094 0.009 0.000 1.028 107 V CA -0.697 61.590 62.300 -0.022 0.000 0.860 107 V CB 1.802 33.618 31.823 -0.011 0.000 0.991 107 V HN 0.750 nan 8.190 nan 0.000 0.427 108 E N 3.668 123.873 120.200 0.007 0.000 2.176 108 E HA 0.470 4.816 4.350 -0.007 0.000 0.267 108 E C -1.835 174.820 176.600 0.092 0.000 0.893 108 E CA -0.696 55.727 56.400 0.038 0.000 0.761 108 E CB 2.547 32.253 29.700 0.010 0.000 1.133 108 E HN 0.618 nan 8.360 nan 0.000 0.409 109 Y N 4.135 124.408 120.300 -0.045 0.000 2.346 109 Y HA 0.491 5.037 4.550 -0.007 0.000 0.332 109 Y C -1.681 174.191 175.900 -0.047 0.000 0.985 109 Y CA -1.241 56.826 58.100 -0.056 0.000 1.112 109 Y CB 0.702 39.134 38.460 -0.047 0.000 1.170 109 Y HN 0.442 nan 8.280 nan 0.000 0.447 110 I N 7.342 127.869 120.570 -0.070 0.000 2.447 110 I HA 0.509 4.675 4.170 -0.007 0.000 0.287 110 I C -0.357 175.614 176.117 -0.244 0.000 1.023 110 I CA -0.874 60.309 61.300 -0.196 0.000 1.083 110 I CB 1.769 39.728 38.000 -0.068 0.000 1.245 110 I HN 0.542 nan 8.210 nan 0.000 0.434 111 R N 3.521 123.804 120.500 -0.362 0.000 2.532 111 R HA 0.787 5.123 4.340 -0.007 0.000 0.272 111 R C 0.243 176.415 176.300 -0.214 0.000 1.032 111 R CA -0.341 55.579 56.100 -0.301 0.000 1.089 111 R CB 1.424 31.495 30.300 -0.382 0.000 1.098 111 R HN 0.900 nan 8.270 nan 0.000 0.526 112 G N 1.488 110.161 108.800 -0.211 0.000 2.712 112 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.683 112 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.683 112 G C -2.781 172.026 174.900 -0.154 0.000 1.320 112 G CA -1.174 43.807 45.100 -0.199 0.000 0.847 112 G HN 0.454 nan 8.290 nan 0.000 0.553 113 P HA 0.385 nan 4.420 nan 0.000 0.272 113 P C 0.088 177.327 177.300 -0.101 0.000 1.223 113 P CA 0.059 63.067 63.100 -0.153 0.000 0.784 113 P CB 1.015 32.583 31.700 -0.220 0.000 0.923 114 R N 0.466 120.933 120.500 -0.056 0.000 2.486 114 R HA 0.156 4.492 4.340 -0.007 0.000 0.388 114 R C 1.353 177.679 176.300 0.043 0.000 0.810 114 R CA 0.117 56.224 56.100 0.011 0.000 1.057 114 R CB -0.167 30.197 30.300 0.106 0.000 1.670 114 R HN 0.291 nan 8.270 nan 0.000 0.551 115 S N 0.321 116.023 115.700 0.002 0.000 2.387 115 S HA -0.194 4.271 4.470 -0.007 0.000 0.230 115 S C 1.862 176.510 174.600 0.079 0.000 1.035 115 S CA 1.617 59.843 58.200 0.043 0.000 1.014 115 S CB -0.015 63.237 63.200 0.087 0.000 0.836 115 S HN 0.545 nan 8.310 nan 0.000 0.466 116 A N 0.272 123.119 122.820 0.046 0.000 2.178 116 A HA 0.021 4.337 4.320 -0.007 0.000 0.218 116 A C 1.992 179.539 177.584 -0.061 0.000 1.157 116 A CA 1.143 53.213 52.037 0.055 0.000 0.689 116 A CB -0.299 18.745 19.000 0.073 0.000 0.787 116 A HN 0.392 nan 8.150 nan 0.000 0.465 117 V N -3.086 116.691 119.914 -0.229 0.000 2.806 117 V HA 0.005 4.121 4.120 -0.007 0.000 0.239 117 V C 1.697 177.330 176.094 -0.768 0.000 1.113 117 V CA 0.950 62.850 62.300 -0.666 0.000 1.137 117 V CB -0.589 30.743 31.823 -0.817 0.000 0.865 117 V HN 0.609 nan 8.190 nan 0.000 0.482 118 Y N 0.406 120.593 120.300 -0.189 0.000 2.444 118 Y HA 0.545 5.091 4.550 -0.007 0.000 0.249 118 Y C 1.609 177.478 175.900 -0.051 0.000 1.134 118 Y CA 0.553 58.575 58.100 -0.131 0.000 1.261 118 Y CB 0.732 39.124 38.460 -0.113 0.000 1.143 118 Y HN 0.355 nan 8.280 nan 0.000 0.523 119 G N 0.368 109.239 108.800 0.119 0.000 2.498 119 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.251 119 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.251 119 G C -0.097 174.676 174.900 -0.211 0.000 1.170 119 G CA -0.232 44.958 45.100 0.150 0.000 0.944 119 G HN 0.267 nan 8.290 nan 0.000 0.567 120 S N 1.199 116.669 115.700 -0.384 0.000 2.560 120 S HA 0.421 4.887 4.470 -0.007 0.000 0.284 120 S C 1.032 175.405 174.600 -0.380 0.000 1.327 120 S CA 1.497 59.257 58.200 -0.733 0.000 1.055 120 S CB 0.011 63.008 63.200 -0.338 0.000 0.868 120 S HN 1.358 nan 8.310 nan 0.000 0.506 121 D N 0.894 121.054 120.400 -0.401 0.000 2.277 121 D HA -0.144 4.492 4.640 -0.007 0.000 0.167 121 D C 0.231 176.426 176.300 -0.175 0.000 0.974 121 D CA 1.215 55.088 54.000 -0.212 0.000 1.013 121 D CB -1.761 38.958 40.800 -0.135 0.000 1.086 121 D HN 0.707 nan 8.370 nan 0.000 0.498 122 A N 0.900 123.609 122.820 -0.184 0.000 3.063 122 A HA 0.526 4.842 4.320 -0.007 0.000 0.263 122 A C 1.493 179.000 177.584 -0.128 0.000 1.736 122 A CA -0.061 51.904 52.037 -0.119 0.000 1.408 122 A CB -0.878 18.090 19.000 -0.054 0.000 1.108 122 A HN 0.353 nan 8.150 nan 0.000 0.621 123 I N -0.189 120.300 120.570 -0.134 0.000 2.962 123 I HA 0.077 4.243 4.170 -0.007 0.000 0.246 123 I C 2.575 178.630 176.117 -0.105 0.000 1.091 123 I CA 0.958 62.167 61.300 -0.152 0.000 1.469 123 I CB -0.446 37.407 38.000 -0.245 0.000 1.324 123 I HN 0.493 nan 8.210 nan 0.000 0.461 124 G N 0.341 109.111 108.800 -0.049 0.000 2.408 124 G HA2 0.257 4.213 3.960 -0.007 0.000 0.217 124 G HA3 0.257 4.213 3.960 -0.007 0.000 0.217 124 G C 0.696 175.559 174.900 -0.062 0.000 1.150 124 G CA 0.981 46.054 45.100 -0.044 0.000 0.776 124 G HN 0.576 nan 8.290 nan 0.000 0.542 125 G N -2.395 106.386 108.800 -0.031 0.000 2.321 125 G HA2 0.426 4.382 3.960 -0.007 0.000 0.296 125 G HA3 0.426 4.382 3.960 -0.007 0.000 0.296 125 G C -2.155 172.746 174.900 0.001 0.000 1.287 125 G CA -0.135 44.962 45.100 -0.005 0.000 0.846 125 G HN 0.561 nan 8.290 nan 0.000 0.508 126 V N -0.109 119.822 119.914 0.029 0.000 2.588 126 V HA 0.651 4.767 4.120 -0.007 0.000 0.304 126 V C -0.398 175.717 176.094 0.035 0.000 1.042 126 V CA -0.706 61.572 62.300 -0.038 0.000 0.877 126 V CB 1.645 33.398 31.823 -0.117 0.000 0.996 126 V HN 0.737 nan 8.190 nan 0.000 0.425 127 V N 3.950 123.821 119.914 -0.071 0.000 2.378 127 V HA 0.478 4.594 4.120 -0.007 0.000 0.288 127 V C -0.304 175.696 176.094 -0.156 0.000 1.016 127 V CA -0.568 61.673 62.300 -0.100 0.000 0.840 127 V CB 1.705 33.400 31.823 -0.213 0.000 0.994 127 V HN 0.853 nan 8.190 nan 0.000 0.431 128 N N 4.969 123.596 118.700 -0.122 0.000 2.511 128 N HA 0.470 5.206 4.740 -0.007 0.000 0.249 128 N C -0.865 174.570 175.510 -0.124 0.000 0.971 128 N CA -0.371 52.595 53.050 -0.141 0.000 0.938 128 N CB 1.009 39.427 38.487 -0.115 0.000 1.131 128 N HN 0.604 nan 8.380 nan 0.000 0.505 129 I N 4.386 124.853 120.570 -0.172 0.000 2.312 129 I HA 0.294 4.460 4.170 -0.007 0.000 0.291 129 I C 0.248 176.296 176.117 -0.116 0.000 1.031 129 I CA -0.285 60.911 61.300 -0.174 0.000 1.293 129 I CB 0.669 38.479 38.000 -0.317 0.000 1.403 129 I HN 0.338 nan 8.210 nan 0.000 0.484 130 I N 5.602 126.126 120.570 -0.077 0.000 2.359 130 I HA 0.186 4.352 4.170 -0.007 0.000 0.294 130 I C 1.150 177.236 176.117 -0.053 0.000 0.987 130 I CA -0.162 61.107 61.300 -0.052 0.000 1.225 130 I CB 1.825 39.795 38.000 -0.050 0.000 1.366 130 I HN 0.632 nan 8.210 nan 0.000 0.466 131 T N -0.681 113.852 114.554 -0.035 0.000 3.054 131 T HA 0.138 4.484 4.350 -0.007 0.000 0.255 131 T C 0.676 175.314 174.700 -0.104 0.000 1.035 131 T CA -0.097 61.946 62.100 -0.096 0.000 0.941 131 T CB -0.054 68.775 68.868 -0.066 0.000 1.026 131 T HN 0.456 nan 8.240 nan 0.000 0.533 132 T N 3.699 118.231 114.554 -0.035 0.000 2.882 132 T HA 0.587 4.933 4.350 -0.007 0.000 0.287 132 T C -0.127 174.547 174.700 -0.044 0.000 0.992 132 T CA -0.789 61.305 62.100 -0.010 0.000 1.076 132 T CB 0.976 69.829 68.868 -0.024 0.000 0.961 132 T HN 0.540 nan 8.240 nan 0.000 0.490 133 R N 1.543 122.023 120.500 -0.032 0.000 2.808 133 R HA 0.529 4.865 4.340 -0.007 0.000 0.272 133 R C -1.835 174.453 176.300 -0.021 0.000 0.995 133 R CA -0.917 55.160 56.100 -0.040 0.000 0.917 133 R CB 1.597 31.863 30.300 -0.058 0.000 1.217 133 R HN 0.427 nan 8.270 nan 0.000 0.471 134 D N 1.447 121.833 120.400 -0.024 0.000 2.472 134 D HA 0.197 4.833 4.640 -0.007 0.000 0.234 134 D C -1.109 175.176 176.300 -0.025 0.000 1.088 134 D CA -0.120 53.870 54.000 -0.018 0.000 0.882 134 D CB 1.055 41.846 40.800 -0.015 0.000 1.037 134 D HN 0.573 nan 8.370 nan 0.000 0.520 135 E N 3.981 124.166 120.200 -0.025 0.000 2.777 135 E HA 0.289 4.635 4.350 -0.007 0.000 0.375 135 E C -2.784 173.798 176.600 -0.030 0.000 1.093 135 E CA -1.556 54.826 56.400 -0.031 0.000 0.755 135 E CB 0.828 30.505 29.700 -0.038 0.000 1.595 135 E HN 0.196 nan 8.360 nan 0.000 0.380 136 P HA 0.469 nan 4.420 nan 0.000 0.266 136 P C 0.227 177.497 177.300 -0.050 0.000 1.193 136 P CA 0.734 63.813 63.100 -0.036 0.000 0.770 136 P CB 0.905 32.586 31.700 -0.033 0.000 0.836 137 G N 0.166 108.924 108.800 -0.071 0.000 2.354 137 G HA2 0.321 4.277 3.960 -0.007 0.000 0.582 137 G HA3 0.321 4.277 3.960 -0.007 0.000 0.582 137 G C -1.082 173.740 174.900 -0.131 0.000 1.316 137 G CA -0.227 44.806 45.100 -0.111 0.000 0.995 137 G HN 0.787 nan 8.290 nan 0.000 0.573 138 T N -1.941 112.489 114.554 -0.208 0.000 2.900 138 T HA 0.770 5.116 4.350 -0.007 0.000 0.295 138 T C -0.702 174.004 174.700 0.010 0.000 1.044 138 T CA 0.117 62.117 62.100 -0.167 0.000 0.995 138 T CB 2.337 71.014 68.868 -0.319 0.000 1.072 138 T HN 1.011 nan 8.240 nan 0.000 0.473 139 E N 2.885 123.153 120.200 0.112 0.000 2.272 139 E HA 0.631 4.977 4.350 -0.007 0.000 0.269 139 E C -1.230 175.496 176.600 0.210 0.000 0.877 139 E CA -0.931 55.580 56.400 0.184 0.000 0.755 139 E CB 1.614 31.364 29.700 0.084 0.000 1.192 139 E HN 0.719 nan 8.360 nan 0.000 0.422 140 I N 3.005 123.718 120.570 0.238 0.000 2.509 140 I HA 0.429 4.595 4.170 -0.007 0.000 0.293 140 I C -0.531 175.664 176.117 0.130 0.000 1.020 140 I CA -0.628 60.770 61.300 0.162 0.000 1.088 140 I CB 1.888 39.959 38.000 0.118 0.000 1.267 140 I HN 0.556 nan 8.210 nan 0.000 0.430 141 S N 3.869 119.637 115.700 0.113 0.000 2.596 141 S HA 0.984 5.450 4.470 -0.007 0.000 0.270 141 S C -0.920 173.754 174.600 0.123 0.000 1.155 141 S CA -0.795 57.468 58.200 0.104 0.000 0.827 141 S CB 2.667 65.921 63.200 0.089 0.000 1.130 141 S HN 1.000 nan 8.310 nan 0.000 0.467 142 A N -0.281 122.611 122.820 0.119 0.000 2.567 142 A HA 0.959 5.275 4.320 -0.007 0.000 0.291 142 A C -0.374 177.299 177.584 0.148 0.000 1.048 142 A CA -0.324 51.802 52.037 0.148 0.000 0.661 142 A CB 0.797 19.894 19.000 0.162 0.000 1.288 142 A HN 2.085 nan 8.150 nan 0.000 0.424 143 G N -1.023 107.885 108.800 0.180 0.000 2.684 143 G HA2 0.707 4.663 3.960 -0.007 0.000 0.290 143 G HA3 0.707 4.663 3.960 -0.007 0.000 0.290 143 G C -1.622 173.473 174.900 0.326 0.000 1.425 143 G CA -0.035 45.221 45.100 0.259 0.000 0.822 143 G HN 2.028 nan 8.290 nan 0.000 0.482 144 W N 0.601 122.020 121.300 0.198 0.000 3.138 144 W HA 0.836 5.492 4.660 -0.007 0.000 0.331 144 W C -0.538 176.160 176.519 0.300 0.000 1.166 144 W CA -1.357 56.101 57.345 0.188 0.000 1.212 144 W CB 1.317 30.837 29.460 0.100 0.000 1.399 144 W HN 1.303 nan 8.180 nan 0.000 0.514 145 G N 1.215 110.326 108.800 0.519 0.000 2.663 145 G HA2 0.463 4.419 3.960 -0.007 0.000 0.299 145 G HA3 0.463 4.419 3.960 -0.007 0.000 0.299 145 G C -1.481 173.512 174.900 0.155 0.000 1.372 145 G CA -0.948 44.403 45.100 0.417 0.000 0.781 145 G HN 0.456 nan 8.290 nan 0.000 0.491 146 S N 0.114 115.932 115.700 0.196 0.000 2.509 146 S HA 0.252 4.718 4.470 -0.007 0.000 0.287 146 S C 0.565 175.228 174.600 0.106 0.000 1.248 146 S CA 0.566 58.852 58.200 0.144 0.000 1.089 146 S CB -0.153 63.156 63.200 0.183 0.000 0.900 146 S HN 0.708 nan 8.310 nan 0.000 0.496 147 N N 1.007 119.751 118.700 0.073 0.000 3.198 147 N HA -0.165 4.571 4.740 -0.007 0.000 0.241 147 N C 0.097 175.666 175.510 0.098 0.000 1.088 147 N CA 0.356 53.458 53.050 0.087 0.000 0.865 147 N CB -1.406 37.133 38.487 0.087 0.000 1.115 147 N HN 0.891 nan 8.380 nan 0.000 0.538 148 S N -2.059 113.667 115.700 0.045 0.000 3.561 148 S HA -0.333 4.132 4.470 -0.007 0.000 0.318 148 S C 0.124 174.777 174.600 0.089 0.000 1.181 148 S CA 0.916 59.128 58.200 0.019 0.000 0.916 148 S CB -2.152 61.128 63.200 0.134 0.000 0.966 148 S HN 0.673 nan 8.310 nan 0.000 0.550 149 Y N 2.208 122.520 120.300 0.021 0.000 2.620 149 Y HA 0.463 5.009 4.550 -0.007 0.000 0.330 149 Y C 0.284 176.245 175.900 0.103 0.000 1.186 149 Y CA 1.025 59.174 58.100 0.082 0.000 1.467 149 Y CB 0.416 38.922 38.460 0.078 0.000 1.262 149 Y HN 0.683 nan 8.280 nan 0.000 0.550 150 Q N 6.038 125.450 119.800 -0.647 0.000 2.340 150 Q HA 0.332 4.668 4.340 -0.007 0.000 0.276 150 Q C -2.005 173.664 176.000 -0.552 0.000 1.048 150 Q CA -0.920 54.608 55.803 -0.458 0.000 0.832 150 Q CB 1.751 30.393 28.738 -0.161 0.000 1.373 150 Q HN 0.906 nan 8.270 nan 0.000 0.409 151 N N 2.327 120.853 118.700 -0.291 0.000 2.308 151 N HA 0.413 5.149 4.740 -0.007 0.000 0.283 151 N C -1.991 173.556 175.510 0.061 0.000 1.105 151 N CA -0.039 52.916 53.050 -0.158 0.000 0.840 151 N CB 1.866 40.284 38.487 -0.115 0.000 1.633 151 N HN 0.600 nan 8.380 nan 0.000 0.476 152 Y N -0.127 120.230 120.300 0.095 0.000 2.597 152 Y HA 0.686 5.232 4.550 -0.007 0.000 0.340 152 Y C -1.602 174.335 175.900 0.061 0.000 1.097 152 Y CA -0.943 57.185 58.100 0.046 0.000 1.037 152 Y CB 1.692 40.142 38.460 -0.017 0.000 1.305 152 Y HN 0.305 nan 8.280 nan 0.000 0.463 153 D N 0.992 121.539 120.400 0.245 0.000 2.812 153 D HA 0.455 5.090 4.640 -0.007 0.000 0.210 153 D C -2.133 174.247 176.300 0.133 0.000 1.260 153 D CA -0.136 53.949 54.000 0.142 0.000 0.817 153 D CB 2.842 43.686 40.800 0.074 0.000 1.694 153 D HN 0.559 nan 8.370 nan 0.000 0.530 154 V N 2.169 122.152 119.914 0.116 0.000 2.656 154 V HA 0.727 4.843 4.120 -0.007 0.000 0.307 154 V C -0.188 175.952 176.094 0.076 0.000 1.051 154 V CA -0.533 61.829 62.300 0.104 0.000 0.893 154 V CB 1.714 33.600 31.823 0.105 0.000 0.999 154 V HN 0.610 nan 8.190 nan 0.000 0.426 155 S N 2.910 118.649 115.700 0.066 0.000 2.536 155 S HA 0.814 5.280 4.470 -0.007 0.000 0.271 155 S C -0.976 173.638 174.600 0.024 0.000 1.134 155 S CA -0.373 57.850 58.200 0.037 0.000 0.897 155 S CB 2.318 65.524 63.200 0.009 0.000 1.094 155 S HN 0.909 nan 8.310 nan 0.000 0.473 156 T N 2.274 116.838 114.554 0.017 0.000 3.041 156 T HA 0.478 4.824 4.350 -0.007 0.000 0.321 156 T C -1.943 172.759 174.700 0.003 0.000 1.184 156 T CA -0.347 61.746 62.100 -0.012 0.000 1.050 156 T CB 1.804 70.654 68.868 -0.030 0.000 1.159 156 T HN 0.817 nan 8.240 nan 0.000 0.469 157 Q N 3.470 123.261 119.800 -0.016 0.000 2.310 157 Q HA 0.595 4.931 4.340 -0.007 0.000 0.270 157 Q C -1.249 174.737 176.000 -0.023 0.000 1.025 157 Q CA -0.627 55.175 55.803 -0.003 0.000 0.772 157 Q CB 1.126 29.864 28.738 -0.000 0.000 1.253 157 Q HN 0.671 nan 8.270 nan 0.000 0.450 158 Q N 2.059 121.852 119.800 -0.013 0.000 2.495 158 Q HA 0.389 4.725 4.340 -0.007 0.000 0.287 158 Q C -1.086 174.906 176.000 -0.013 0.000 1.078 158 Q CA -1.203 54.585 55.803 -0.024 0.000 0.793 158 Q CB 1.739 30.458 28.738 -0.032 0.000 1.459 158 Q HN 0.528 nan 8.270 nan 0.000 0.422 159 Q N 1.254 121.043 119.800 -0.019 0.000 2.279 159 Q HA 0.276 4.612 4.340 -0.007 0.000 0.256 159 Q C -0.736 175.256 176.000 -0.013 0.000 0.937 159 Q CA -0.281 55.511 55.803 -0.018 0.000 0.933 159 Q CB 0.901 29.625 28.738 -0.023 0.000 1.189 159 Q HN 0.336 nan 8.270 nan 0.000 0.417 160 L N 3.079 124.297 121.223 -0.008 0.000 2.701 160 L HA 0.338 4.674 4.340 -0.007 0.000 0.237 160 L C 0.690 177.558 176.870 -0.003 0.000 1.204 160 L CA 0.706 55.547 54.840 0.001 0.000 1.109 160 L CB -0.442 41.627 42.059 0.016 0.000 1.409 160 L HN 0.853 nan 8.230 nan 0.000 0.428 161 G N 1.435 110.230 108.800 -0.010 0.000 2.725 161 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.220 161 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.220 161 G C -0.609 174.272 174.900 -0.032 0.000 1.357 161 G CA -0.534 44.559 45.100 -0.012 0.000 0.866 161 G HN 0.451 nan 8.290 nan 0.000 0.548 162 D N 1.453 121.833 120.400 -0.033 0.000 2.372 162 D HA 0.352 4.988 4.640 -0.007 0.000 0.243 162 D C 1.222 177.450 176.300 -0.120 0.000 1.121 162 D CA 0.671 54.639 54.000 -0.053 0.000 0.898 162 D CB 0.969 41.752 40.800 -0.029 0.000 1.202 162 D HN 0.964 nan 8.370 nan 0.000 0.428 163 K N -1.352 118.950 120.400 -0.163 0.000 3.483 163 K HA -0.160 4.156 4.320 -0.007 0.000 0.288 163 K C 0.046 176.369 176.600 -0.462 0.000 0.894 163 K CA 1.256 57.342 56.287 -0.334 0.000 1.245 163 K CB -1.768 30.464 32.500 -0.446 0.000 1.368 163 K HN 0.496 nan 8.250 nan 0.000 0.477 164 T N 2.014 116.396 114.554 -0.287 0.000 2.797 164 T HA 0.471 4.817 4.350 -0.007 0.000 0.279 164 T C -0.380 174.286 174.700 -0.057 0.000 0.991 164 T CA -0.840 61.163 62.100 -0.162 0.000 0.979 164 T CB 1.746 70.597 68.868 -0.028 0.000 0.943 164 T HN 0.362 nan 8.240 nan 0.000 0.444 165 R N 1.128 121.618 120.500 -0.017 0.000 2.686 165 R HA 0.809 5.145 4.340 -0.007 0.000 0.286 165 R C -1.714 174.611 176.300 0.042 0.000 0.969 165 R CA -0.787 55.318 56.100 0.009 0.000 0.898 165 R CB 1.235 31.537 30.300 0.003 0.000 1.183 165 R HN 0.361 nan 8.270 nan 0.000 0.456 166 V N 1.919 121.857 119.914 0.041 0.000 2.667 166 V HA 0.550 4.666 4.120 -0.007 0.000 0.308 166 V C -0.334 175.799 176.094 0.065 0.000 1.048 166 V CA -0.660 61.674 62.300 0.058 0.000 0.928 166 V CB 2.114 33.966 31.823 0.048 0.000 1.004 166 V HN 0.932 nan 8.190 nan 0.000 0.444 167 T N 5.146 119.759 114.554 0.098 0.000 2.881 167 T HA 0.746 5.092 4.350 -0.007 0.000 0.290 167 T C -0.856 173.940 174.700 0.160 0.000 1.000 167 T CA -0.368 61.812 62.100 0.134 0.000 0.978 167 T CB 1.190 70.187 68.868 0.215 0.000 0.997 167 T HN 0.415 nan 8.240 nan 0.000 0.443 168 L N 3.965 125.272 121.223 0.139 0.000 2.431 168 L HA 0.720 5.056 4.340 -0.007 0.000 0.266 168 L C -1.424 175.526 176.870 0.133 0.000 0.978 168 L CA -1.145 53.781 54.840 0.143 0.000 0.822 168 L CB 2.214 44.325 42.059 0.087 0.000 1.310 168 L HN 0.310 nan 8.230 nan 0.000 0.409 169 L N 2.044 123.365 121.223 0.163 0.000 2.455 169 L HA 0.920 5.256 4.340 -0.007 0.000 0.264 169 L C -0.964 175.965 176.870 0.098 0.000 0.968 169 L CA -0.049 54.850 54.840 0.098 0.000 0.827 169 L CB 1.920 43.995 42.059 0.027 0.000 1.317 169 L HN 0.590 nan 8.230 nan 0.000 0.407 170 G N 2.906 111.752 108.800 0.078 0.000 2.591 170 G HA2 0.588 4.544 3.960 -0.007 0.000 0.306 170 G HA3 0.588 4.544 3.960 -0.007 0.000 0.306 170 G C -1.905 173.034 174.900 0.065 0.000 1.334 170 G CA -0.307 44.841 45.100 0.081 0.000 0.981 170 G HN 0.721 nan 8.290 nan 0.000 0.491 171 D N 0.020 120.442 120.400 0.037 0.000 2.947 171 D HA 0.356 4.992 4.640 -0.007 0.000 0.224 171 D C -1.927 174.339 176.300 -0.057 0.000 1.230 171 D CA -0.475 53.518 54.000 -0.011 0.000 0.871 171 D CB 2.927 43.697 40.800 -0.051 0.000 1.671 171 D HN 0.337 nan 8.370 nan 0.000 0.507 172 Y N 2.007 122.094 120.300 -0.355 0.000 2.350 172 Y HA 0.615 5.161 4.550 -0.007 0.000 0.338 172 Y C -1.623 173.998 175.900 -0.465 0.000 0.961 172 Y CA -0.449 57.349 58.100 -0.504 0.000 1.100 172 Y CB 1.554 39.417 38.460 -0.994 0.000 1.179 172 Y HN 0.454 nan 8.280 nan 0.000 0.454 173 A N 5.626 127.974 122.820 -0.786 0.000 2.398 173 A HA 0.615 4.931 4.320 -0.007 0.000 0.301 173 A C -2.063 175.081 177.584 -0.733 0.000 1.041 173 A CA -0.588 51.093 52.037 -0.593 0.000 0.711 173 A CB 0.817 19.667 19.000 -0.249 0.000 1.240 173 A HN 1.007 nan 8.150 nan 0.000 0.420 174 H N 0.311 118.980 119.070 -0.669 0.000 2.894 174 H HA 0.783 5.335 4.556 -0.007 0.000 0.367 174 H C -1.158 174.014 175.328 -0.260 0.000 1.144 174 H CA -0.034 55.710 56.048 -0.508 0.000 1.180 174 H CB 2.174 31.630 29.762 -0.511 0.000 1.758 174 H HN 0.724 nan 8.280 nan 0.000 0.541 175 T N 2.913 117.220 114.554 -0.412 0.000 2.900 175 T HA 0.306 4.652 4.350 -0.007 0.000 0.303 175 T C -1.375 173.067 174.700 -0.430 0.000 1.142 175 T CA -0.671 61.285 62.100 -0.241 0.000 1.007 175 T CB 1.108 70.039 68.868 0.105 0.000 1.156 175 T HN 0.685 nan 8.240 nan 0.000 0.490 176 H N 0.467 119.442 119.070 -0.159 0.000 2.649 176 H HA 0.632 5.184 4.556 -0.007 0.000 0.337 176 H C 1.049 176.352 175.328 -0.042 0.000 1.282 176 H CA -0.029 55.947 56.048 -0.120 0.000 1.333 176 H CB 0.705 30.438 29.762 -0.049 0.000 1.787 176 H HN 0.862 nan 8.280 nan 0.000 0.632 197 F N 1.314 121.179 119.950 -0.141 0.000 2.539 197 F HA 0.773 5.295 4.527 -0.007 0.000 0.318 197 F C -1.299 174.384 175.800 -0.196 0.000 1.135 197 F CA -1.133 56.786 58.000 -0.136 0.000 0.915 197 F CB 2.019 40.955 39.000 -0.107 0.000 1.176 197 F HN 0.406 nan 8.300 nan 0.000 0.440 198 L N 6.077 126.874 121.223 -0.709 0.000 2.381 198 L HA 0.570 4.906 4.340 -0.007 0.000 0.274 198 L C -1.524 174.814 176.870 -0.887 0.000 0.988 198 L CA -0.059 54.360 54.840 -0.700 0.000 0.824 198 L CB 1.357 43.209 42.059 -0.344 0.000 1.263 198 L HN 0.642 nan 8.230 nan 0.000 0.410 199 S N 5.328 120.520 115.700 -0.848 0.000 2.594 199 S HA 0.691 5.157 4.470 -0.007 0.000 0.296 199 S C -1.037 173.330 174.600 -0.388 0.000 1.124 199 S CA -0.585 57.255 58.200 -0.600 0.000 1.011 199 S CB 1.073 63.916 63.200 -0.594 0.000 1.016 199 S HN 0.690 nan 8.310 nan 0.000 0.485 200 K N 2.618 122.901 120.400 -0.196 0.000 2.378 200 K HA 0.652 4.968 4.320 -0.007 0.000 0.252 200 K C -1.156 175.448 176.600 0.006 0.000 0.931 200 K CA -0.787 55.448 56.287 -0.086 0.000 0.794 200 K CB 2.195 34.693 32.500 -0.003 0.000 1.181 200 K HN 0.511 nan 8.250 nan 0.000 0.425 201 T N 2.133 116.695 114.554 0.013 0.000 2.912 201 T HA 0.512 4.858 4.350 -0.007 0.000 0.299 201 T C -1.492 173.257 174.700 0.081 0.000 1.052 201 T CA -0.673 61.462 62.100 0.060 0.000 0.996 201 T CB 1.363 70.211 68.868 -0.032 0.000 1.070 201 T HN 0.264 nan 8.240 nan 0.000 0.465 202 L N 2.793 124.090 121.223 0.123 0.000 2.401 202 L HA 0.769 5.105 4.340 -0.007 0.000 0.266 202 L C -1.778 175.209 176.870 0.196 0.000 0.991 202 L CA -0.799 54.118 54.840 0.128 0.000 0.818 202 L CB 1.970 44.086 42.059 0.094 0.000 1.321 202 L HN 0.797 nan 8.230 nan 0.000 0.413 203 Y N 2.666 122.986 120.300 0.034 0.000 2.441 203 Y HA 0.734 5.281 4.550 -0.006 0.000 0.334 203 Y C -0.542 175.373 175.900 0.026 0.000 1.061 203 Y CA -0.530 57.595 58.100 0.042 0.000 1.032 203 Y CB 2.107 40.558 38.460 -0.016 0.000 1.266 203 Y HN 0.648 nan 8.280 nan 0.000 0.441 204 G N 2.867 111.496 108.800 -0.286 0.000 2.591 204 G HA2 0.785 4.741 3.960 -0.007 0.000 0.306 204 G HA3 0.785 4.741 3.960 -0.007 0.000 0.306 204 G C -1.986 172.693 174.900 -0.368 0.000 1.334 204 G CA -0.548 44.441 45.100 -0.184 0.000 0.981 204 G HN 1.002 nan 8.290 nan 0.000 0.491 205 A N 0.884 123.627 122.820 -0.129 0.000 2.486 205 A HA 0.799 5.114 4.320 -0.007 0.000 0.300 205 A C -1.744 175.889 177.584 0.081 0.000 1.048 205 A CA -0.536 51.482 52.037 -0.031 0.000 0.696 205 A CB 2.012 21.031 19.000 0.031 0.000 1.278 205 A HN 0.900 nan 8.150 nan 0.000 0.405 206 L N 1.327 122.626 121.223 0.127 0.000 2.356 206 L HA 0.632 4.968 4.340 -0.007 0.000 0.277 206 L C -0.633 176.350 176.870 0.189 0.000 0.996 206 L CA 0.077 55.000 54.840 0.137 0.000 0.822 206 L CB 1.954 44.090 42.059 0.129 0.000 1.256 206 L HN 0.812 nan 8.230 nan 0.000 0.413 207 E N 3.028 123.323 120.200 0.158 0.000 2.199 207 E HA 0.460 4.806 4.350 -0.007 0.000 0.269 207 E C -1.238 175.430 176.600 0.113 0.000 0.899 207 E CA -0.604 55.902 56.400 0.176 0.000 0.772 207 E CB 1.552 31.333 29.700 0.134 0.000 1.155 207 E HN 0.346 nan 8.360 nan 0.000 0.408 208 H N 2.929 122.000 119.070 0.002 0.000 2.744 208 H HA 0.311 4.863 4.556 -0.006 0.000 0.339 208 H C -1.218 173.985 175.328 -0.208 0.000 1.004 208 H CA -0.862 55.084 56.048 -0.170 0.000 1.257 208 H CB 1.008 30.552 29.762 -0.364 0.000 1.552 208 H HN 0.472 nan 8.280 nan 0.000 0.522 209 N N 6.089 124.591 118.700 -0.330 0.000 2.437 209 N HA 0.027 4.763 4.740 -0.007 0.000 0.243 209 N C 0.762 176.266 175.510 -0.009 0.000 1.041 209 N CA -0.109 52.900 53.050 -0.069 0.000 0.940 209 N CB 0.504 38.974 38.487 -0.028 0.000 1.133 209 N HN 0.469 nan 8.380 nan 0.000 0.506 210 F N 0.508 120.693 119.950 0.392 0.000 2.186 210 F HA -0.117 4.405 4.527 -0.007 0.000 0.299 210 F C 1.815 177.759 175.800 0.240 0.000 1.090 210 F CA 0.662 58.865 58.000 0.338 0.000 1.307 210 F CB 0.088 39.238 39.000 0.249 0.000 1.019 210 F HN 0.369 nan 8.300 nan 0.000 0.489 211 T N -3.824 110.987 114.554 0.429 0.000 2.645 211 T HA 0.245 4.591 4.350 -0.007 0.000 0.300 211 T C -0.732 174.107 174.700 0.233 0.000 1.210 211 T CA -0.459 61.824 62.100 0.306 0.000 1.034 211 T CB 1.194 70.283 68.868 0.369 0.000 1.537 211 T HN -0.017 nan 8.240 nan 0.000 0.492 212 D N -0.227 120.272 120.400 0.165 0.000 2.538 212 D HA 0.591 5.227 4.640 -0.007 0.000 0.234 212 D C 0.938 177.263 176.300 0.042 0.000 1.191 212 D CA 0.011 54.066 54.000 0.090 0.000 0.828 212 D CB 0.004 40.839 40.800 0.058 0.000 0.981 212 D HN 0.808 nan 8.370 nan 0.000 0.490 213 A N -0.868 122.000 122.820 0.080 0.000 1.998 213 A HA 0.210 4.526 4.320 -0.007 0.000 0.180 213 A C -0.464 177.060 177.584 -0.100 0.000 1.858 213 A CA -0.591 51.356 52.037 -0.149 0.000 1.403 213 A CB -0.195 18.632 19.000 -0.288 0.000 1.550 213 A HN 0.155 nan 8.150 nan 0.000 0.385 214 W N 1.292 122.737 121.300 0.243 0.000 2.338 214 W HA 0.713 5.370 4.660 -0.006 0.000 0.307 214 W C 0.268 177.051 176.519 0.440 0.000 1.167 214 W CA 0.089 57.659 57.345 0.375 0.000 1.208 214 W CB 1.573 31.260 29.460 0.378 0.000 1.228 214 W HN 0.142 nan 8.180 nan 0.000 0.499 215 S N 1.414 117.528 115.700 0.691 0.000 2.599 215 S HA 0.883 5.349 4.470 -0.007 0.000 0.294 215 S C -0.266 174.733 174.600 0.665 0.000 1.094 215 S CA -0.724 57.804 58.200 0.548 0.000 0.931 215 S CB 1.697 65.118 63.200 0.370 0.000 1.093 215 S HN 0.580 nan 8.310 nan 0.000 0.488 216 G N 1.038 110.150 108.800 0.519 0.000 2.660 216 G HA2 0.797 4.753 3.960 -0.007 0.000 0.294 216 G HA3 0.797 4.753 3.960 -0.007 0.000 0.294 216 G C -1.628 173.512 174.900 0.400 0.000 1.369 216 G CA -0.746 44.633 45.100 0.465 0.000 0.912 216 G HN 0.662 nan 8.290 nan 0.000 0.479 217 F N -0.906 119.175 119.950 0.218 0.000 2.631 217 F HA 0.815 5.338 4.527 -0.006 0.000 0.308 217 F C -1.327 174.574 175.800 0.168 0.000 1.097 217 F CA -1.442 56.660 58.000 0.170 0.000 0.952 217 F CB 1.871 40.966 39.000 0.158 0.000 1.307 217 F HN 0.440 nan 8.300 nan 0.000 0.450 218 V N 2.499 122.568 119.914 0.260 0.000 2.709 218 V HA 0.673 4.789 4.120 -0.007 0.000 0.308 218 V C -0.629 175.632 176.094 0.277 0.000 1.062 218 V CA -0.766 61.666 62.300 0.219 0.000 0.901 218 V CB 2.071 33.998 31.823 0.174 0.000 1.003 218 V HN 0.908 nan 8.190 nan 0.000 0.425 219 R N 1.582 122.248 120.500 0.276 0.000 2.673 219 R HA 0.790 5.126 4.340 -0.007 0.000 0.281 219 R C -0.516 175.729 176.300 -0.091 0.000 0.991 219 R CA -0.638 55.515 56.100 0.088 0.000 0.896 219 R CB 2.536 32.955 30.300 0.199 0.000 1.201 219 R HN 0.972 nan 8.270 nan 0.000 0.457 220 G N 2.531 111.066 108.800 -0.442 0.000 2.739 220 G HA2 0.541 4.497 3.960 -0.007 0.000 0.292 220 G HA3 0.541 4.497 3.960 -0.007 0.000 0.292 220 G C -1.807 172.688 174.900 -0.674 0.000 1.444 220 G CA -0.457 44.019 45.100 -1.040 0.000 1.144 220 G HN 0.534 nan 8.290 nan 0.000 0.550 221 Y N -0.241 119.707 120.300 -0.587 0.000 2.638 221 Y HA 0.892 5.438 4.550 -0.007 0.000 0.335 221 Y C 0.012 175.796 175.900 -0.193 0.000 1.155 221 Y CA -1.336 56.604 58.100 -0.267 0.000 1.046 221 Y CB 1.483 39.951 38.460 0.013 0.000 1.303 221 Y HN 1.046 nan 8.280 nan 0.000 0.460 222 G N 0.392 109.257 108.800 0.109 0.000 2.703 222 G HA2 0.550 4.506 3.960 -0.007 0.000 0.294 222 G HA3 0.550 4.506 3.960 -0.007 0.000 0.294 222 G C -2.415 172.579 174.900 0.158 0.000 1.451 222 G CA -0.977 44.120 45.100 -0.005 0.000 0.869 222 G HN 1.078 nan 8.290 nan 0.000 0.516 223 Y N -0.773 119.545 120.300 0.030 0.000 2.581 223 Y HA 0.810 5.356 4.550 -0.007 0.000 0.345 223 Y C -1.295 174.627 175.900 0.036 0.000 1.036 223 Y CA -1.620 56.482 58.100 0.004 0.000 1.042 223 Y CB 2.509 40.932 38.460 -0.062 0.000 1.289 223 Y HN 0.422 nan 8.280 nan 0.000 0.471 224 D N 1.342 121.841 120.400 0.165 0.000 2.471 224 D HA 0.321 4.957 4.640 -0.007 0.000 0.245 224 D C -1.609 174.675 176.300 -0.027 0.000 1.116 224 D CA -0.326 53.714 54.000 0.067 0.000 0.853 224 D CB 0.766 41.640 40.800 0.123 0.000 1.123 224 D HN 0.835 nan 8.370 nan 0.000 0.540 225 N N 2.833 121.501 118.700 -0.052 0.000 2.362 225 N HA 0.460 5.196 4.740 -0.007 0.000 0.298 225 N C -0.579 174.864 175.510 -0.111 0.000 1.048 225 N CA -0.756 52.232 53.050 -0.103 0.000 0.858 225 N CB 2.283 40.842 38.487 0.120 0.000 1.218 225 N HN 0.164 nan 8.380 nan 0.000 0.488 226 R N 1.152 121.560 120.500 -0.152 0.000 2.480 226 R HA 0.367 4.703 4.340 -0.007 0.000 0.306 226 R C -1.021 175.295 176.300 0.027 0.000 0.958 226 R CA -0.452 55.607 56.100 -0.069 0.000 0.861 226 R CB 1.239 31.487 30.300 -0.086 0.000 1.171 226 R HN 0.670 nan 8.270 nan 0.000 0.445 227 T N 0.438 115.048 114.554 0.093 0.000 2.908 227 T HA 0.571 4.917 4.350 -0.007 0.000 0.290 227 T C -0.476 174.237 174.700 0.021 0.000 1.034 227 T CA -0.934 61.254 62.100 0.147 0.000 1.010 227 T CB 1.663 70.638 68.868 0.178 0.000 1.068 227 T HN 0.447 nan 8.240 nan 0.000 0.481 242 T N 2.635 117.003 114.554 -0.309 0.000 2.863 242 T HA 0.642 4.987 4.350 -0.007 0.000 0.285 242 T C -0.523 173.951 174.700 -0.377 0.000 1.009 242 T CA -0.709 61.149 62.100 -0.403 0.000 0.989 242 T CB 1.718 70.187 68.868 -0.666 0.000 1.004 242 T HN 0.307 nan 8.240 nan 0.000 0.455 243 R N 1.600 121.993 120.500 -0.177 0.000 2.534 243 R HA 0.597 4.933 4.340 -0.007 0.000 0.301 243 R C -1.318 174.985 176.300 0.005 0.000 0.961 243 R CA -0.874 55.205 56.100 -0.034 0.000 0.871 243 R CB 1.017 31.321 30.300 0.007 0.000 1.170 243 R HN 0.353 nan 8.270 nan 0.000 0.446 244 K N 4.695 125.154 120.400 0.099 0.000 2.358 244 K HA 0.359 4.675 4.320 -0.007 0.000 0.260 244 K C -1.687 174.897 176.600 -0.027 0.000 0.956 244 K CA -0.528 55.751 56.287 -0.012 0.000 0.834 244 K CB 1.197 33.683 32.500 -0.024 0.000 1.102 244 K HN 0.516 nan 8.250 nan 0.000 0.431 245 L N 5.783 126.928 121.223 -0.131 0.000 2.333 245 L HA 0.527 4.862 4.340 -0.007 0.000 0.280 245 L C -1.501 175.246 176.870 -0.204 0.000 1.004 245 L CA -0.952 53.838 54.840 -0.083 0.000 0.820 245 L CB 0.766 42.851 42.059 0.042 0.000 1.247 245 L HN 0.685 nan 8.230 nan 0.000 0.416 246 Y N 2.907 123.196 120.300 -0.019 0.000 2.364 246 Y HA 0.524 5.071 4.550 -0.006 0.000 0.340 246 Y C 0.191 175.920 175.900 -0.285 0.000 0.975 246 Y CA -0.489 57.533 58.100 -0.130 0.000 1.089 246 Y CB 2.229 40.636 38.460 -0.089 0.000 1.192 246 Y HN 0.477 nan 8.280 nan 0.000 0.454 247 S N 3.277 118.780 115.700 -0.328 0.000 2.540 247 S HA 0.627 5.093 4.470 -0.007 0.000 0.275 247 S C -1.568 172.753 174.600 -0.465 0.000 1.123 247 S CA -0.724 57.191 58.200 -0.475 0.000 0.907 247 S CB 1.100 63.887 63.200 -0.690 0.000 1.081 247 S HN 0.732 nan 8.310 nan 0.000 0.476 248 Q N 1.791 121.393 119.800 -0.329 0.000 2.379 248 Q HA 0.833 5.168 4.340 -0.007 0.000 0.278 248 Q C -1.603 174.178 176.000 -0.365 0.000 1.068 248 Q CA -0.840 54.778 55.803 -0.308 0.000 0.816 248 Q CB 1.968 30.644 28.738 -0.104 0.000 1.387 248 Q HN 0.440 nan 8.270 nan 0.000 0.413 249 S N 1.064 116.398 115.700 -0.610 0.000 2.541 249 S HA 0.660 5.126 4.470 -0.007 0.000 0.280 249 S C -1.851 172.399 174.600 -0.582 0.000 1.112 249 S CA -0.642 57.229 58.200 -0.548 0.000 0.925 249 S CB 0.830 63.604 63.200 -0.710 0.000 1.067 249 S HN 0.590 nan 8.310 nan 0.000 0.479 250 W N 1.326 122.568 121.300 -0.096 0.000 2.781 250 W HA 0.539 5.196 4.660 -0.006 0.000 0.333 250 W C -1.025 175.557 176.519 0.105 0.000 1.047 250 W CA -0.279 57.085 57.345 0.031 0.000 1.236 250 W CB 1.552 31.090 29.460 0.130 0.000 1.394 250 W HN 0.472 nan 8.180 nan 0.000 0.466 251 D N 1.745 122.352 120.400 0.345 0.000 2.575 251 D HA 0.806 5.442 4.640 -0.007 0.000 0.236 251 D C -1.048 175.422 176.300 0.283 0.000 1.075 251 D CA -0.563 53.648 54.000 0.351 0.000 0.860 251 D CB 2.000 43.067 40.800 0.445 0.000 1.475 251 D HN 0.363 nan 8.370 nan 0.000 0.474 252 A N 0.473 123.351 122.820 0.097 0.000 2.547 252 A HA 0.904 5.220 4.320 -0.007 0.000 0.297 252 A C -0.472 176.809 177.584 -0.504 0.000 1.056 252 A CA -0.285 51.600 52.037 -0.253 0.000 0.688 252 A CB 1.889 20.850 19.000 -0.065 0.000 1.282 252 A HN 0.653 nan 8.150 nan 0.000 0.400 253 G N -0.312 107.816 108.800 -1.121 0.000 2.550 253 G HA2 0.590 4.546 3.960 -0.007 0.000 0.293 253 G HA3 0.590 4.546 3.960 -0.007 0.000 0.293 253 G C -2.079 172.673 174.900 -0.246 0.000 1.402 253 G CA -0.550 44.219 45.100 -0.551 0.000 0.784 253 G HN 0.866 nan 8.290 nan 0.000 0.482 254 L N 0.102 121.412 121.223 0.144 0.000 2.386 254 L HA 0.702 5.037 4.340 -0.007 0.000 0.271 254 L C -0.389 176.755 176.870 0.457 0.000 0.993 254 L CA -0.857 54.188 54.840 0.341 0.000 0.819 254 L CB 2.380 44.620 42.059 0.301 0.000 1.294 254 L HN 0.588 nan 8.230 nan 0.000 0.414 255 R N 2.283 123.086 120.500 0.504 0.000 2.744 255 R HA 0.451 4.787 4.340 -0.007 0.000 0.279 255 R C -1.799 174.663 176.300 0.269 0.000 0.977 255 R CA -0.820 55.520 56.100 0.400 0.000 0.906 255 R CB 2.817 33.324 30.300 0.345 0.000 1.197 255 R HN 0.360 nan 8.270 nan 0.000 0.463 256 Y N 1.687 121.933 120.300 -0.091 0.000 2.331 256 Y HA 0.353 4.899 4.550 -0.007 0.000 0.334 256 Y C -1.059 174.722 175.900 -0.197 0.000 0.960 256 Y CA -1.110 56.697 58.100 -0.488 0.000 1.130 256 Y CB 1.421 39.348 38.460 -0.888 0.000 1.164 256 Y HN 0.553 nan 8.280 nan 0.000 0.458 257 N N 4.184 122.446 118.700 -0.730 0.000 2.776 257 N HA 0.426 5.161 4.740 -0.007 0.000 0.245 257 N C -0.438 174.648 175.510 -0.706 0.000 1.121 257 N CA -0.108 52.642 53.050 -0.499 0.000 0.852 257 N CB 0.725 39.089 38.487 -0.205 0.000 1.142 257 N HN 0.890 nan 8.380 nan 0.000 0.514 258 G N 0.926 109.256 108.800 -0.782 0.000 2.557 258 G HA2 0.201 4.157 3.960 -0.007 0.000 0.302 258 G HA3 0.201 4.157 3.960 -0.007 0.000 0.302 258 G C 0.440 175.230 174.900 -0.184 0.000 1.311 258 G CA -0.306 44.497 45.100 -0.496 0.000 1.030 258 G HN 0.467 nan 8.290 nan 0.000 0.509 259 E N -1.334 118.818 120.200 -0.079 0.000 2.106 259 E HA -0.036 4.309 4.350 -0.007 0.000 0.192 259 E C 2.113 178.694 176.600 -0.032 0.000 0.984 259 E CA 0.911 57.287 56.400 -0.041 0.000 0.806 259 E CB -0.021 29.672 29.700 -0.011 0.000 0.750 259 E HN 0.223 nan 8.360 nan 0.000 0.458 260 L N -0.828 120.386 121.223 -0.015 0.000 2.600 260 L HA 0.316 4.652 4.340 -0.007 0.000 0.213 260 L C 0.211 177.060 176.870 -0.035 0.000 1.045 260 L CA 0.406 55.234 54.840 -0.021 0.000 0.863 260 L CB 0.395 42.450 42.059 -0.008 0.000 1.189 260 L HN -0.024 nan 8.230 nan 0.000 0.484 261 I N 0.162 120.741 120.570 0.014 0.000 2.385 261 I HA 0.241 4.407 4.170 -0.007 0.000 0.294 261 I C -0.459 175.672 176.117 0.023 0.000 0.988 261 I CA -0.420 60.894 61.300 0.024 0.000 1.265 261 I CB 1.236 39.306 38.000 0.118 0.000 1.388 261 I HN -0.047 nan 8.210 nan 0.000 0.480 262 K N 3.607 123.941 120.400 -0.110 0.000 2.422 262 K HA 0.672 4.988 4.320 -0.007 0.000 0.251 262 K C -1.082 175.470 176.600 -0.079 0.000 0.933 262 K CA -0.532 55.684 56.287 -0.119 0.000 0.798 262 K CB 2.277 34.599 32.500 -0.297 0.000 1.238 262 K HN 0.456 nan 8.250 nan 0.000 0.428 263 S N 1.261 117.097 115.700 0.227 0.000 2.556 263 S HA 0.530 4.995 4.470 -0.007 0.000 0.271 263 S C -2.188 172.714 174.600 0.503 0.000 1.135 263 S CA -0.764 57.652 58.200 0.361 0.000 0.858 263 S CB 1.087 64.481 63.200 0.323 0.000 1.114 263 S HN 0.585 nan 8.310 nan 0.000 0.468 264 Q N 2.486 122.613 119.800 0.545 0.000 2.320 264 Q HA 0.656 4.992 4.340 -0.007 0.000 0.272 264 Q C -1.990 174.341 176.000 0.551 0.000 1.023 264 Q CA -0.896 55.193 55.803 0.477 0.000 0.855 264 Q CB 1.632 30.565 28.738 0.324 0.000 1.367 264 Q HN 0.576 nan 8.270 nan 0.000 0.406 265 L N 4.324 125.824 121.223 0.461 0.000 2.372 265 L HA 0.658 4.993 4.340 -0.007 0.000 0.274 265 L C -1.609 175.433 176.870 0.288 0.000 0.988 265 L CA -0.897 54.170 54.840 0.378 0.000 0.833 265 L CB 1.281 43.468 42.059 0.214 0.000 1.236 265 L HN 0.782 nan 8.230 nan 0.000 0.410 266 I N 3.629 124.374 120.570 0.291 0.000 2.498 266 I HA 0.362 4.528 4.170 -0.007 0.000 0.290 266 I C -0.560 175.708 176.117 0.251 0.000 1.032 266 I CA -0.373 61.100 61.300 0.288 0.000 1.073 266 I CB 2.494 40.699 38.000 0.341 0.000 1.251 266 I HN 0.489 nan 8.210 nan 0.000 0.426 267 T N 3.870 118.552 114.554 0.214 0.000 2.841 267 T HA 0.479 4.825 4.350 -0.007 0.000 0.283 267 T C -0.708 174.145 174.700 0.255 0.000 1.000 267 T CA -0.456 61.777 62.100 0.221 0.000 0.977 267 T CB 1.852 70.811 68.868 0.152 0.000 0.979 267 T HN 0.564 nan 8.240 nan 0.000 0.446 268 S N 2.041 117.910 115.700 0.282 0.000 2.536 268 S HA 0.675 5.141 4.470 -0.007 0.000 0.271 268 S C -2.156 172.627 174.600 0.305 0.000 1.134 268 S CA -0.607 57.759 58.200 0.278 0.000 0.897 268 S CB 1.119 64.456 63.200 0.228 0.000 1.094 268 S HN 0.631 nan 8.310 nan 0.000 0.473 269 Y N 2.374 122.754 120.300 0.133 0.000 2.354 269 Y HA 0.709 5.255 4.550 -0.006 0.000 0.330 269 Y C -0.925 174.988 175.900 0.021 0.000 1.011 269 Y CA -0.421 57.695 58.100 0.028 0.000 1.099 269 Y CB 1.799 40.306 38.460 0.079 0.000 1.179 269 Y HN 0.549 nan 8.280 nan 0.000 0.442 270 S N 5.444 120.753 115.700 -0.652 0.000 2.521 270 S HA 0.378 4.844 4.470 -0.007 0.000 0.295 270 S C -1.870 172.300 174.600 -0.717 0.000 1.098 270 S CA -0.624 57.231 58.200 -0.575 0.000 0.999 270 S CB 0.899 63.949 63.200 -0.251 0.000 1.034 270 S HN 0.804 nan 8.310 nan 0.000 0.483 271 H N 1.602 120.285 119.070 -0.644 0.000 2.658 271 H HA 0.582 5.134 4.556 -0.007 0.000 0.337 271 H C -1.053 174.152 175.328 -0.206 0.000 1.009 271 H CA -0.528 55.286 56.048 -0.390 0.000 1.231 271 H CB 0.928 30.530 29.762 -0.266 0.000 1.508 271 H HN 0.652 nan 8.280 nan 0.000 0.517 272 S N 4.641 120.245 115.700 -0.159 0.000 2.526 272 S HA 0.516 4.982 4.470 -0.007 0.000 0.293 272 S C -1.063 173.421 174.600 -0.194 0.000 1.092 272 S CA -1.125 56.945 58.200 -0.217 0.000 0.980 272 S CB 2.573 65.707 63.200 -0.109 0.000 1.048 272 S HN 0.648 nan 8.310 nan 0.000 0.483 273 K N 1.449 121.756 120.400 -0.155 0.000 2.502 273 K HA 0.422 4.738 4.320 -0.007 0.000 0.254 273 K C -1.855 174.708 176.600 -0.063 0.000 0.947 273 K CA -0.538 55.684 56.287 -0.108 0.000 0.834 273 K CB 1.662 34.163 32.500 0.002 0.000 1.112 273 K HN 0.640 nan 8.250 nan 0.000 0.427 274 D N 2.715 123.020 120.400 -0.158 0.000 2.453 274 D HA 0.179 4.815 4.640 -0.007 0.000 0.238 274 D C -1.316 174.920 176.300 -0.107 0.000 1.088 274 D CA -0.412 53.548 54.000 -0.067 0.000 0.854 274 D CB 0.429 41.207 40.800 -0.038 0.000 1.076 274 D HN 0.267 nan 8.370 nan 0.000 0.533 275 Y N 2.423 122.754 120.300 0.052 0.000 2.327 275 Y HA 0.383 4.929 4.550 -0.007 0.000 0.336 275 Y C 0.842 176.850 175.900 0.181 0.000 1.035 275 Y CA -0.513 57.658 58.100 0.119 0.000 1.165 275 Y CB 0.997 39.549 38.460 0.153 0.000 1.181 275 Y HN 0.203 nan 8.280 nan 0.000 0.494 276 N N 3.874 122.762 118.700 0.313 0.000 2.314 276 N HA 0.470 5.205 4.740 -0.007 0.000 0.304 276 N C -1.279 174.463 175.510 0.387 0.000 1.073 276 N CA -0.548 52.657 53.050 0.257 0.000 0.822 276 N CB 2.644 41.207 38.487 0.128 0.000 1.280 276 N HN 0.759 nan 8.380 nan 0.000 0.489 289 T N -0.873 113.719 114.554 0.063 0.000 2.912 289 T HA 0.756 5.102 4.350 -0.007 0.000 0.288 289 T C -0.847 173.816 174.700 -0.062 0.000 1.030 289 T CA -0.653 61.413 62.100 -0.056 0.000 1.020 289 T CB 1.528 70.306 68.868 -0.150 0.000 1.056 289 T HN 1.923 nan 8.240 nan 0.000 0.480 290 L N 1.423 122.550 121.223 -0.160 0.000 2.406 290 L HA 0.605 4.941 4.340 -0.007 0.000 0.272 290 L C -1.761 174.974 176.870 -0.224 0.000 0.980 290 L CA -0.432 54.235 54.840 -0.288 0.000 0.831 290 L CB 1.888 43.727 42.059 -0.366 0.000 1.253 290 L HN 0.691 nan 8.230 nan 0.000 0.406 291 D N 4.419 124.697 120.400 -0.205 0.000 2.256 291 D HA 0.370 5.006 4.640 -0.007 0.000 0.240 291 D C -0.944 175.288 176.300 -0.114 0.000 1.062 291 D CA 0.095 54.021 54.000 -0.123 0.000 0.832 291 D CB 2.082 42.837 40.800 -0.075 0.000 1.135 291 D HN 0.631 nan 8.370 nan 0.000 0.484 292 E N 2.757 122.923 120.200 -0.056 0.000 2.260 292 E HA 0.430 4.776 4.350 -0.007 0.000 0.266 292 E C -1.515 175.117 176.600 0.052 0.000 0.887 292 E CA -0.626 55.776 56.400 0.003 0.000 0.777 292 E CB 1.829 31.550 29.700 0.035 0.000 1.205 292 E HN 0.350 nan 8.360 nan 0.000 0.414 293 M N 3.977 123.623 119.600 0.075 0.000 2.457 293 M HA 0.485 4.961 4.480 -0.007 0.000 0.300 293 M C -1.850 174.484 176.300 0.057 0.000 1.141 293 M CA -0.605 54.730 55.300 0.059 0.000 0.901 293 M CB 1.763 34.376 32.600 0.023 0.000 1.687 293 M HN 0.324 nan 8.290 nan 0.000 0.449 294 K N 3.058 123.461 120.400 0.005 0.000 2.270 294 K HA 0.433 4.749 4.320 -0.007 0.000 0.255 294 K C -1.393 175.075 176.600 -0.220 0.000 0.936 294 K CA -0.618 55.578 56.287 -0.151 0.000 0.809 294 K CB 2.344 34.793 32.500 -0.085 0.000 1.131 294 K HN 0.638 nan 8.250 nan 0.000 0.427 295 Q N 2.882 122.443 119.800 -0.397 0.000 2.321 295 Q HA 0.334 4.670 4.340 -0.007 0.000 0.270 295 Q C -1.721 174.084 176.000 -0.325 0.000 1.032 295 Q CA -0.764 54.893 55.803 -0.243 0.000 0.784 295 Q CB 1.095 29.750 28.738 -0.138 0.000 1.264 295 Q HN 0.525 nan 8.270 nan 0.000 0.448 296 Y N 1.276 121.603 120.300 0.045 0.000 2.341 296 Y HA 0.475 5.021 4.550 -0.007 0.000 0.338 296 Y C -0.305 175.605 175.900 0.017 0.000 0.965 296 Y CA -0.665 57.513 58.100 0.130 0.000 1.108 296 Y CB 2.480 41.066 38.460 0.210 0.000 1.180 296 Y HN 0.412 nan 8.280 nan 0.000 0.458 297 T N 3.403 118.134 114.554 0.297 0.000 2.848 297 T HA 0.675 5.021 4.350 -0.007 0.000 0.285 297 T C -1.011 173.941 174.700 0.421 0.000 0.995 297 T CA -0.714 61.551 62.100 0.276 0.000 0.970 297 T CB 1.439 70.424 68.868 0.195 0.000 0.976 297 T HN 0.315 nan 8.240 nan 0.000 0.441 298 V N 3.766 123.997 119.914 0.529 0.000 2.577 298 V HA 0.550 4.666 4.120 -0.007 0.000 0.303 298 V C -0.797 175.534 176.094 0.394 0.000 1.042 298 V CA -0.836 61.724 62.300 0.435 0.000 0.872 298 V CB 1.886 33.947 31.823 0.397 0.000 0.998 298 V HN 0.879 nan 8.190 nan 0.000 0.423 299 Q N 3.272 123.278 119.800 0.342 0.000 2.345 299 Q HA 0.508 4.844 4.340 -0.007 0.000 0.275 299 Q C -1.873 174.381 176.000 0.424 0.000 1.063 299 Q CA -0.675 55.345 55.803 0.362 0.000 0.819 299 Q CB 3.236 32.167 28.738 0.322 0.000 1.356 299 Q HN 0.693 nan 8.270 nan 0.000 0.418 300 W N 1.735 123.153 121.300 0.197 0.000 2.781 300 W HA 0.750 5.406 4.660 -0.006 0.000 0.333 300 W C -1.774 174.860 176.519 0.192 0.000 1.047 300 W CA -0.692 56.760 57.345 0.179 0.000 1.236 300 W CB 1.560 31.099 29.460 0.132 0.000 1.394 300 W HN 0.707 nan 8.180 nan 0.000 0.466 301 A N 5.165 128.028 122.820 0.072 0.000 2.449 301 A HA 0.785 5.101 4.320 -0.007 0.000 0.302 301 A C -1.495 176.116 177.584 0.045 0.000 1.048 301 A CA -0.775 51.282 52.037 0.032 0.000 0.708 301 A CB 1.367 20.551 19.000 0.307 0.000 1.274 301 A HN 0.697 nan 8.150 nan 0.000 0.410 302 N N 1.206 119.821 118.700 -0.142 0.000 2.265 302 N HA 0.623 5.359 4.740 -0.007 0.000 0.300 302 N C -1.226 174.068 175.510 -0.361 0.000 1.148 302 N CA -0.820 52.085 53.050 -0.241 0.000 0.772 302 N CB 1.896 40.170 38.487 -0.354 0.000 1.434 302 N HN 0.648 nan 8.380 nan 0.000 0.481 303 N N 0.794 119.133 118.700 -0.602 0.000 2.371 303 N HA 0.452 5.187 4.740 -0.007 0.000 0.280 303 N C -2.010 173.282 175.510 -0.363 0.000 1.084 303 N CA -0.425 52.293 53.050 -0.553 0.000 0.892 303 N CB 1.930 39.827 38.487 -0.984 0.000 1.653 303 N HN 0.330 nan 8.380 nan 0.000 0.480 304 V N 0.738 120.524 119.914 -0.213 0.000 2.789 304 V HA 0.631 4.747 4.120 -0.007 0.000 0.311 304 V C 0.057 176.094 176.094 -0.094 0.000 1.073 304 V CA -0.879 61.339 62.300 -0.138 0.000 0.921 304 V CB 1.560 33.324 31.823 -0.097 0.000 1.009 304 V HN 0.544 nan 8.190 nan 0.000 0.426 305 I N 4.108 124.635 120.570 -0.072 0.000 2.452 305 I HA 0.401 4.567 4.170 -0.007 0.000 0.287 305 I C -0.557 175.537 176.117 -0.039 0.000 1.079 305 I CA -0.145 61.129 61.300 -0.044 0.000 1.387 305 I CB 1.356 39.335 38.000 -0.034 0.000 1.404 305 I HN 0.532 nan 8.210 nan 0.000 0.522 306 V N 6.173 126.069 119.914 -0.031 0.000 2.447 306 V HA 0.629 4.745 4.120 -0.007 0.000 0.292 306 V C 0.677 176.748 176.094 -0.039 0.000 1.021 306 V CA -0.269 62.010 62.300 -0.035 0.000 0.850 306 V CB 0.557 32.364 31.823 -0.026 0.000 1.005 306 V HN 1.115 nan 8.190 nan 0.000 0.426 307 G N 3.944 112.695 108.800 -0.082 0.000 2.583 307 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.292 307 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.292 307 G C 0.048 174.823 174.900 -0.208 0.000 1.203 307 G CA 0.343 45.348 45.100 -0.159 0.000 0.987 307 G HN 0.854 nan 8.290 nan 0.000 0.554 308 H N 2.667 121.759 119.070 0.037 0.000 2.565 308 H HA 0.547 5.099 4.556 -0.007 0.000 0.231 308 H C 0.927 176.285 175.328 0.051 0.000 1.692 308 H CA 0.905 56.979 56.048 0.043 0.000 1.269 308 H CB -0.190 29.605 29.762 0.055 0.000 1.615 308 H HN 1.315 nan 8.280 nan 0.000 0.554 309 G N -0.056 108.815 108.800 0.119 0.000 2.323 309 G HA2 0.333 4.289 3.960 -0.007 0.000 0.291 309 G HA3 0.333 4.289 3.960 -0.007 0.000 0.291 309 G C -1.319 173.608 174.900 0.044 0.000 1.278 309 G CA -0.185 44.969 45.100 0.090 0.000 0.860 309 G HN 0.465 nan 8.290 nan 0.000 0.504 310 S N -1.575 114.147 115.700 0.036 0.000 2.588 310 S HA 0.798 5.264 4.470 -0.007 0.000 0.269 310 S C -1.309 173.294 174.600 0.005 0.000 1.157 310 S CA -0.453 57.749 58.200 0.004 0.000 0.824 310 S CB 1.875 65.073 63.200 -0.003 0.000 1.126 310 S HN 1.844 nan 8.310 nan 0.000 0.464 311 I N 0.384 120.938 120.570 -0.026 0.000 2.769 311 I HA 0.809 4.975 4.170 -0.007 0.000 0.298 311 I C -0.399 175.683 176.117 -0.058 0.000 1.128 311 I CA -0.397 60.889 61.300 -0.024 0.000 1.031 311 I CB 1.911 39.893 38.000 -0.031 0.000 1.235 311 I HN 1.140 nan 8.210 nan 0.000 0.423 312 G N 4.489 113.269 108.800 -0.033 0.000 2.672 312 G HA2 0.876 4.832 3.960 -0.007 0.000 0.292 312 G HA3 0.876 4.832 3.960 -0.007 0.000 0.292 312 G C -2.019 172.829 174.900 -0.087 0.000 1.375 312 G CA -0.329 44.740 45.100 -0.052 0.000 0.890 312 G HN 0.948 nan 8.290 nan 0.000 0.476 313 A N -1.082 121.620 122.820 -0.196 0.000 2.609 313 A HA 1.025 5.341 4.320 -0.007 0.000 0.291 313 A C -0.206 177.019 177.584 -0.599 0.000 1.096 313 A CA -0.012 51.767 52.037 -0.429 0.000 0.684 313 A CB 1.761 20.563 19.000 -0.329 0.000 1.282 313 A HN 2.267 nan 8.150 nan 0.000 0.412 314 G N -1.177 106.995 108.800 -1.047 0.000 2.623 314 G HA2 0.659 4.615 3.960 -0.007 0.000 0.290 314 G HA3 0.659 4.615 3.960 -0.007 0.000 0.290 314 G C -1.894 172.808 174.900 -0.330 0.000 1.437 314 G CA -0.253 44.479 45.100 -0.614 0.000 0.798 314 G HN 1.383 nan 8.290 nan 0.000 0.488 315 V N 0.381 120.328 119.914 0.055 0.000 2.789 315 V HA 0.703 4.819 4.120 -0.007 0.000 0.311 315 V C -1.450 174.834 176.094 0.316 0.000 1.073 315 V CA -0.677 61.741 62.300 0.197 0.000 0.921 315 V CB 2.185 34.134 31.823 0.209 0.000 1.009 315 V HN 0.784 nan 8.190 nan 0.000 0.426 316 D N 2.375 122.976 120.400 0.334 0.000 2.575 316 D HA 0.319 4.955 4.640 -0.007 0.000 0.250 316 D C -1.540 174.975 176.300 0.358 0.000 1.279 316 D CA -0.213 53.992 54.000 0.342 0.000 0.925 316 D CB 1.517 42.505 40.800 0.313 0.000 1.261 316 D HN 0.526 nan 8.370 nan 0.000 0.567 317 W N 4.120 125.525 121.300 0.175 0.000 2.632 317 W HA 0.548 5.204 4.660 -0.007 0.000 0.328 317 W C -1.285 175.327 176.519 0.155 0.000 1.044 317 W CA -0.575 56.859 57.345 0.147 0.000 1.225 317 W CB 1.229 30.765 29.460 0.126 0.000 1.396 317 W HN 0.269 nan 8.180 nan 0.000 0.499 318 Q N 5.313 124.696 119.800 -0.696 0.000 2.331 318 Q HA 0.338 4.674 4.340 -0.007 0.000 0.272 318 Q C -1.655 173.760 176.000 -0.975 0.000 1.062 318 Q CA -0.870 54.521 55.803 -0.687 0.000 0.806 318 Q CB 2.075 30.673 28.738 -0.233 0.000 1.312 318 Q HN 0.579 nan 8.270 nan 0.000 0.431 319 K N 3.285 123.220 120.400 -0.775 0.000 2.397 319 K HA 0.394 4.710 4.320 -0.007 0.000 0.253 319 K C -1.437 175.157 176.600 -0.010 0.000 0.932 319 K CA -0.352 55.723 56.287 -0.354 0.000 0.795 319 K CB 1.842 34.183 32.500 -0.265 0.000 1.159 319 K HN 0.626 nan 8.250 nan 0.000 0.424 320 Q N 2.022 121.836 119.800 0.024 0.000 2.331 320 Q HA 0.283 4.619 4.340 -0.007 0.000 0.267 320 Q C -1.193 174.882 176.000 0.124 0.000 1.006 320 Q CA -0.894 54.953 55.803 0.074 0.000 0.818 320 Q CB 2.388 31.146 28.738 0.034 0.000 1.276 320 Q HN 0.740 nan 8.270 nan 0.000 0.450 321 T N -0.964 113.684 114.554 0.157 0.000 2.792 321 T HA 0.602 4.948 4.350 -0.007 0.000 0.280 321 T C 0.013 174.777 174.700 0.107 0.000 0.990 321 T CA -0.802 61.384 62.100 0.143 0.000 0.960 321 T CB 1.332 70.308 68.868 0.180 0.000 0.939 321 T HN 0.523 nan 8.240 nan 0.000 0.439 322 T N 0.590 115.207 114.554 0.106 0.000 2.925 322 T HA 0.592 4.938 4.350 -0.007 0.000 0.285 322 T C 0.222 174.956 174.700 0.057 0.000 1.021 322 T CA -0.740 61.412 62.100 0.088 0.000 1.042 322 T CB 1.315 70.254 68.868 0.118 0.000 1.037 322 T HN 0.590 nan 8.240 nan 0.000 0.481 323 T N 3.698 118.273 114.554 0.036 0.000 2.904 323 T HA 0.410 4.756 4.350 -0.007 0.000 0.290 323 T C -2.373 172.327 174.700 0.000 0.000 1.018 323 T CA -0.906 61.199 62.100 0.008 0.000 1.075 323 T CB 0.524 69.393 68.868 0.002 0.000 0.986 323 T HN 0.474 nan 8.240 nan 0.000 0.523 324 P HA 0.135 nan 4.420 nan 0.000 0.264 324 P C 0.959 178.245 177.300 -0.022 0.000 1.183 324 P CA 0.866 63.951 63.100 -0.026 0.000 0.763 324 P CB 0.172 31.847 31.700 -0.042 0.000 0.807 325 G N 1.596 110.390 108.800 -0.010 0.000 2.205 325 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.261 325 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.261 325 G C 0.374 175.220 174.900 -0.089 0.000 0.980 325 G CA 0.253 45.323 45.100 -0.051 0.000 0.632 325 G HN 0.607 nan 8.290 nan 0.000 0.533 326 T N 0.745 115.277 114.554 -0.037 0.000 2.901 326 T HA 0.479 4.825 4.350 -0.007 0.000 0.301 326 T C 1.541 176.243 174.700 0.003 0.000 1.012 326 T CA 1.383 63.460 62.100 -0.038 0.000 1.135 326 T CB 0.980 69.849 68.868 0.002 0.000 0.936 326 T HN 1.928 nan 8.240 nan 0.000 0.539 327 G N 2.333 111.122 108.800 -0.019 0.000 2.179 327 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.257 327 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.257 327 G C 0.363 175.370 174.900 0.178 0.000 1.010 327 G CA 0.420 45.561 45.100 0.070 0.000 0.736 327 G HN 0.975 nan 8.290 nan 0.000 0.513 328 Y N -3.795 116.542 120.300 0.061 0.000 3.825 328 Y HA -0.240 4.306 4.550 -0.007 0.000 0.221 328 Y C 0.998 176.951 175.900 0.088 0.000 1.195 328 Y CA 0.740 58.882 58.100 0.069 0.000 1.699 328 Y CB -1.637 36.867 38.460 0.073 0.000 1.531 328 Y HN 0.451 nan 8.280 nan 0.000 0.640 329 V N 0.203 120.231 119.914 0.190 0.000 2.581 329 V HA 0.166 4.282 4.120 -0.007 0.000 0.303 329 V C 1.010 177.202 176.094 0.163 0.000 1.041 329 V CA -0.313 62.114 62.300 0.212 0.000 0.907 329 V CB 1.935 33.913 31.823 0.257 0.000 0.994 329 V HN 0.270 nan 8.190 nan 0.000 0.442 330 E N 2.316 122.610 120.200 0.156 0.000 2.007 330 E HA -0.103 4.243 4.350 -0.007 0.000 0.194 330 E C 0.155 176.777 176.600 0.036 0.000 0.999 330 E CA 1.079 57.527 56.400 0.079 0.000 0.811 330 E CB -0.191 29.544 29.700 0.059 0.000 0.762 330 E HN 0.674 nan 8.360 nan 0.000 0.450 331 D N 0.427 120.839 120.400 0.020 0.000 2.329 331 D HA 0.349 4.985 4.640 -0.007 0.000 0.246 331 D C 0.279 176.461 176.300 -0.197 0.000 1.111 331 D CA 0.118 54.009 54.000 -0.181 0.000 0.941 331 D CB 0.987 41.517 40.800 -0.451 0.000 1.169 331 D HN 0.251 nan 8.370 nan 0.000 0.441 332 G N 0.146 108.799 108.800 -0.245 0.000 2.432 332 G HA2 0.363 4.319 3.960 -0.007 0.000 0.257 332 G HA3 0.363 4.319 3.960 -0.007 0.000 0.257 332 G C -1.051 173.628 174.900 -0.368 0.000 1.238 332 G CA -0.076 44.924 45.100 -0.166 0.000 0.838 332 G HN 0.276 nan 8.290 nan 0.000 0.547 333 Y N -0.093 120.183 120.300 -0.040 0.000 2.562 333 Y HA 0.406 4.953 4.550 -0.007 0.000 0.343 333 Y C -0.221 175.673 175.900 -0.009 0.000 1.025 333 Y CA -0.900 57.164 58.100 -0.060 0.000 1.082 333 Y CB 2.754 41.164 38.460 -0.082 0.000 1.264 333 Y HN 0.428 nan 8.280 nan 0.000 0.478 334 D N 2.177 122.672 120.400 0.158 0.000 2.462 334 D HA 0.230 4.866 4.640 -0.007 0.000 0.245 334 D C -1.381 174.991 176.300 0.122 0.000 1.122 334 D CA -0.427 53.639 54.000 0.111 0.000 0.864 334 D CB 0.831 41.667 40.800 0.061 0.000 1.098 334 D HN 0.599 nan 8.370 nan 0.000 0.541 335 Q N 2.703 122.565 119.800 0.103 0.000 2.316 335 Q HA 0.613 4.949 4.340 -0.007 0.000 0.264 335 Q C -0.288 175.717 176.000 0.007 0.000 0.987 335 Q CA -0.742 55.103 55.803 0.071 0.000 0.852 335 Q CB 2.739 31.520 28.738 0.073 0.000 1.287 335 Q HN 0.184 nan 8.270 nan 0.000 0.448 336 R N 1.628 122.122 120.500 -0.009 0.000 2.750 336 R HA 0.504 4.840 4.340 -0.007 0.000 0.281 336 R C -1.021 175.235 176.300 -0.073 0.000 0.972 336 R CA -0.665 55.398 56.100 -0.061 0.000 0.912 336 R CB 1.788 32.122 30.300 0.058 0.000 1.187 336 R HN 0.555 nan 8.270 nan 0.000 0.464 337 N N 0.761 119.384 118.700 -0.129 0.000 2.324 337 N HA 0.351 5.087 4.740 -0.007 0.000 0.285 337 N C -1.789 173.739 175.510 0.031 0.000 1.076 337 N CA -0.281 52.742 53.050 -0.044 0.000 0.864 337 N CB 2.569 41.044 38.487 -0.021 0.000 1.632 337 N HN 0.448 nan 8.380 nan 0.000 0.478 338 T N 0.888 115.520 114.554 0.130 0.000 2.881 338 T HA 0.653 4.999 4.350 -0.007 0.000 0.290 338 T C -0.179 174.639 174.700 0.196 0.000 1.000 338 T CA -0.626 61.609 62.100 0.225 0.000 0.978 338 T CB 1.655 70.692 68.868 0.282 0.000 0.997 338 T HN 0.554 nan 8.240 nan 0.000 0.443 339 G N 1.421 110.358 108.800 0.229 0.000 2.519 339 G HA2 0.806 4.762 3.960 -0.007 0.000 0.307 339 G HA3 0.806 4.762 3.960 -0.007 0.000 0.307 339 G C -1.586 173.461 174.900 0.246 0.000 1.266 339 G CA -0.674 44.566 45.100 0.234 0.000 0.970 339 G HN 0.840 nan 8.290 nan 0.000 0.481 340 I N 0.736 121.438 120.570 0.220 0.000 2.647 340 I HA 0.801 4.967 4.170 -0.007 0.000 0.295 340 I C -1.383 174.851 176.117 0.195 0.000 1.078 340 I CA -1.299 60.095 61.300 0.155 0.000 1.048 340 I CB 1.988 40.031 38.000 0.072 0.000 1.239 340 I HN 0.721 nan 8.210 nan 0.000 0.421 341 Y N 5.455 125.783 120.300 0.046 0.000 2.655 341 Y HA 0.805 5.350 4.550 -0.007 0.000 0.336 341 Y C -2.266 173.642 175.900 0.013 0.000 1.154 341 Y CA -1.354 56.766 58.100 0.034 0.000 1.055 341 Y CB 1.186 39.662 38.460 0.026 0.000 1.295 341 Y HN 0.545 nan 8.280 nan 0.000 0.465 342 L N 2.288 123.568 121.223 0.095 0.000 2.401 342 L HA 0.860 5.196 4.340 -0.007 0.000 0.266 342 L C -0.683 176.293 176.870 0.176 0.000 0.991 342 L CA -0.154 54.710 54.840 0.040 0.000 0.818 342 L CB 2.398 44.468 42.059 0.020 0.000 1.321 342 L HN 1.059 nan 8.230 nan 0.000 0.413 343 T N 0.670 115.309 114.554 0.141 0.000 2.916 343 T HA 0.988 5.334 4.350 -0.007 0.000 0.292 343 T C -0.320 174.431 174.700 0.085 0.000 1.064 343 T CA -0.426 61.755 62.100 0.134 0.000 1.011 343 T CB 1.879 70.841 68.868 0.156 0.000 1.152 343 T HN 1.000 nan 8.240 nan 0.000 0.510 344 G N 0.632 109.486 108.800 0.088 0.000 2.742 344 G HA2 0.607 4.563 3.960 -0.007 0.000 0.296 344 G HA3 0.607 4.563 3.960 -0.007 0.000 0.296 344 G C -2.110 172.847 174.900 0.095 0.000 1.436 344 G CA -0.784 44.362 45.100 0.077 0.000 0.928 344 G HN 0.903 nan 8.290 nan 0.000 0.520 345 L N 0.936 122.215 121.223 0.093 0.000 2.464 345 L HA 0.771 5.107 4.340 -0.007 0.000 0.266 345 L C -1.686 175.261 176.870 0.128 0.000 0.965 345 L CA -0.763 54.144 54.840 0.112 0.000 0.833 345 L CB 2.298 44.410 42.059 0.089 0.000 1.296 345 L HN 0.610 nan 8.230 nan 0.000 0.405 346 Q N 2.645 122.556 119.800 0.185 0.000 2.345 346 Q HA 0.437 4.773 4.340 -0.007 0.000 0.275 346 Q C -1.639 174.518 176.000 0.261 0.000 1.063 346 Q CA -0.369 55.557 55.803 0.206 0.000 0.819 346 Q CB 2.666 31.517 28.738 0.189 0.000 1.356 346 Q HN 0.633 nan 8.270 nan 0.000 0.418 347 Q N 1.023 120.962 119.800 0.232 0.000 2.348 347 Q HA 0.643 4.979 4.340 -0.007 0.000 0.265 347 Q C -1.265 174.887 176.000 0.253 0.000 0.998 347 Q CA -0.621 55.312 55.803 0.216 0.000 0.831 347 Q CB 2.342 31.154 28.738 0.123 0.000 1.251 347 Q HN 0.436 nan 8.270 nan 0.000 0.456 348 V N 3.130 123.234 119.914 0.316 0.000 2.444 348 V HA 0.780 4.896 4.120 -0.007 0.000 0.294 348 V C 0.590 176.870 176.094 0.310 0.000 1.022 348 V CA 0.697 63.169 62.300 0.286 0.000 0.850 348 V CB 0.554 32.538 31.823 0.268 0.000 0.992 348 V HN 0.969 nan 8.190 nan 0.000 0.426 349 G N 6.214 115.150 108.800 0.227 0.000 2.665 349 G HA2 -0.341 3.615 3.960 -0.007 0.000 0.326 349 G HA3 -0.341 3.615 3.960 -0.007 0.000 0.326 349 G C 0.469 175.486 174.900 0.194 0.000 1.231 349 G CA 0.901 46.130 45.100 0.215 0.000 0.992 349 G HN 0.808 nan 8.290 nan 0.000 0.549 350 D N 0.704 121.249 120.400 0.242 0.000 2.339 350 D HA 0.313 4.949 4.640 -0.007 0.000 0.217 350 D C 0.433 176.734 176.300 0.001 0.000 1.050 350 D CA 0.276 54.336 54.000 0.099 0.000 0.856 350 D CB 0.077 40.950 40.800 0.123 0.000 0.922 350 D HN 0.160 nan 8.370 nan 0.000 0.518 351 F N 0.254 120.290 119.950 0.142 0.000 2.458 351 F HA 0.383 4.906 4.527 -0.007 0.000 0.330 351 F C 0.805 176.525 175.800 -0.134 0.000 1.082 351 F CA -0.378 57.608 58.000 -0.023 0.000 0.995 351 F CB 1.874 40.838 39.000 -0.060 0.000 1.170 351 F HN -0.458 nan 8.300 nan 0.000 0.478 352 T N 3.110 117.551 114.554 -0.187 0.000 2.886 352 T HA 0.631 4.977 4.350 -0.007 0.000 0.292 352 T C -1.355 173.091 174.700 -0.423 0.000 1.012 352 T CA -0.584 61.425 62.100 -0.151 0.000 0.982 352 T CB 0.804 69.631 68.868 -0.069 0.000 1.018 352 T HN 0.205 nan 8.240 nan 0.000 0.451 353 F N 1.493 121.516 119.950 0.121 0.000 2.547 353 F HA 0.620 5.143 4.527 -0.007 0.000 0.316 353 F C 0.274 176.119 175.800 0.077 0.000 1.121 353 F CA -0.844 57.215 58.000 0.100 0.000 0.911 353 F CB 2.012 41.066 39.000 0.089 0.000 1.179 353 F HN 0.444 nan 8.300 nan 0.000 0.443 354 E N 1.524 121.858 120.200 0.223 0.000 2.331 354 E HA 0.760 5.106 4.350 -0.007 0.000 0.275 354 E C -1.154 175.529 176.600 0.137 0.000 0.895 354 E CA -0.796 55.690 56.400 0.143 0.000 0.753 354 E CB 2.559 32.306 29.700 0.079 0.000 1.216 354 E HN 0.891 nan 8.360 nan 0.000 0.434 355 G N 0.982 109.856 108.800 0.123 0.000 2.601 355 G HA2 0.735 4.691 3.960 -0.007 0.000 0.291 355 G HA3 0.735 4.691 3.960 -0.007 0.000 0.291 355 G C -1.772 173.202 174.900 0.124 0.000 1.456 355 G CA -0.073 45.108 45.100 0.135 0.000 0.804 355 G HN 0.638 nan 8.290 nan 0.000 0.499 356 A N -1.074 121.832 122.820 0.144 0.000 2.604 356 A HA 1.077 5.393 4.320 -0.007 0.000 0.295 356 A C -0.686 177.017 177.584 0.198 0.000 1.067 356 A CA 0.111 52.234 52.037 0.144 0.000 0.683 356 A CB 1.459 20.507 19.000 0.080 0.000 1.281 356 A HN 2.575 nan 8.150 nan 0.000 0.407 357 A N 0.681 123.622 122.820 0.202 0.000 2.547 357 A HA 0.882 5.198 4.320 -0.007 0.000 0.297 357 A C -0.706 177.005 177.584 0.211 0.000 1.056 357 A CA -0.373 51.797 52.037 0.222 0.000 0.688 357 A CB 1.432 20.546 19.000 0.190 0.000 1.282 357 A HN 1.345 nan 8.150 nan 0.000 0.400 358 R N 0.773 121.396 120.500 0.205 0.000 2.651 358 R HA 0.708 5.044 4.340 -0.007 0.000 0.278 358 R C -1.391 175.012 176.300 0.171 0.000 1.010 358 R CA -0.151 56.081 56.100 0.221 0.000 0.896 358 R CB 2.078 32.514 30.300 0.227 0.000 1.211 358 R HN 0.756 nan 8.270 nan 0.000 0.456 359 S N 2.024 117.820 115.700 0.159 0.000 2.552 359 S HA 0.379 4.845 4.470 -0.007 0.000 0.314 359 S C -1.376 173.316 174.600 0.154 0.000 1.099 359 S CA -0.722 57.552 58.200 0.123 0.000 1.070 359 S CB 0.975 64.222 63.200 0.079 0.000 0.998 359 S HN 0.584 nan 8.310 nan 0.000 0.474 360 D N 2.678 123.175 120.400 0.160 0.000 2.248 360 D HA 0.302 4.938 4.640 -0.007 0.000 0.246 360 D C -1.359 175.013 176.300 0.120 0.000 1.027 360 D CA -0.354 53.753 54.000 0.178 0.000 0.853 360 D CB 1.831 42.790 40.800 0.266 0.000 1.243 360 D HN 0.454 nan 8.370 nan 0.000 0.462 361 D N 1.430 121.875 120.400 0.076 0.000 2.505 361 D HA 0.186 4.822 4.640 -0.007 0.000 0.250 361 D C -1.008 175.236 176.300 -0.093 0.000 1.164 361 D CA -0.531 53.472 54.000 0.006 0.000 0.870 361 D CB 0.721 41.547 40.800 0.044 0.000 1.160 361 D HN 0.205 nan 8.370 nan 0.000 0.549 362 N N 0.936 119.438 118.700 -0.329 0.000 2.399 362 N HA 0.199 4.935 4.740 -0.007 0.000 0.295 362 N C 1.129 176.432 175.510 -0.345 0.000 1.048 362 N CA -0.399 52.355 53.050 -0.493 0.000 0.886 362 N CB 1.324 39.000 38.487 -1.350 0.000 1.185 362 N HN 0.161 nan 8.380 nan 0.000 0.487 363 S N 1.999 117.594 115.700 -0.175 0.000 2.469 363 S HA -0.183 4.283 4.470 -0.007 0.000 0.238 363 S C 1.332 175.908 174.600 -0.040 0.000 0.998 363 S CA 0.777 58.941 58.200 -0.060 0.000 0.957 363 S CB -0.138 63.066 63.200 0.007 0.000 0.764 363 S HN 0.737 nan 8.310 nan 0.000 0.514 364 Q N 0.892 120.634 119.800 -0.097 0.000 2.388 364 Q HA 0.086 4.422 4.340 -0.007 0.000 0.204 364 Q C 1.659 177.679 176.000 0.033 0.000 0.946 364 Q CA 1.005 56.818 55.803 0.016 0.000 0.880 364 Q CB -0.113 28.674 28.738 0.082 0.000 0.997 364 Q HN 0.740 nan 8.270 nan 0.000 0.552 365 F N -0.797 119.180 119.950 0.045 0.000 2.749 365 F HA 0.567 5.091 4.527 -0.006 0.000 0.300 365 F C 1.029 176.850 175.800 0.035 0.000 1.103 365 F CA 0.351 58.368 58.000 0.028 0.000 1.342 365 F CB -0.056 38.944 39.000 0.000 0.000 1.098 365 F HN 0.244 nan 8.300 nan 0.000 0.586 366 G N 1.534 110.259 108.800 -0.125 0.000 2.496 366 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.243 366 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.243 366 G C -0.538 174.395 174.900 0.055 0.000 1.176 366 G CA -0.196 44.905 45.100 0.003 0.000 0.940 366 G HN 0.677 nan 8.290 nan 0.000 0.573 367 R N 0.825 121.423 120.500 0.163 0.000 2.297 367 R HA 0.561 4.897 4.340 -0.007 0.000 0.308 367 R C -0.644 175.812 176.300 0.261 0.000 1.029 367 R CA -0.497 55.700 56.100 0.162 0.000 0.929 367 R CB 0.428 30.785 30.300 0.095 0.000 1.046 367 R HN 0.775 nan 8.270 nan 0.000 0.461 368 H N 2.418 121.543 119.070 0.093 0.000 2.877 368 H HA 0.316 4.868 4.556 -0.007 0.000 0.347 368 H C -1.269 174.023 175.328 -0.061 0.000 1.042 368 H CA -0.496 55.523 56.048 -0.048 0.000 1.276 368 H CB 1.971 31.567 29.762 -0.277 0.000 1.681 368 H HN 0.913 nan 8.280 nan 0.000 0.521 369 G N 2.269 110.843 108.800 -0.376 0.000 2.388 369 G HA2 0.500 4.456 3.960 -0.007 0.000 0.330 369 G HA3 0.500 4.456 3.960 -0.007 0.000 0.330 369 G C -0.551 174.285 174.900 -0.107 0.000 1.142 369 G CA -0.430 44.581 45.100 -0.148 0.000 0.908 369 G HN 0.599 nan 8.290 nan 0.000 0.473 370 T N -1.012 113.611 114.554 0.116 0.000 2.906 370 T HA 0.809 5.155 4.350 -0.007 0.000 0.295 370 T C -0.950 173.953 174.700 0.339 0.000 1.075 370 T CA -0.916 61.317 62.100 0.223 0.000 1.005 370 T CB 2.220 71.231 68.868 0.239 0.000 1.136 370 T HN 1.185 nan 8.240 nan 0.000 0.498 371 W N 1.088 122.399 121.300 0.017 0.000 3.146 371 W HA 0.669 5.325 4.660 -0.007 0.000 0.319 371 W C -2.105 174.414 176.519 -0.000 0.000 1.258 371 W CA -1.149 56.211 57.345 0.025 0.000 1.189 371 W CB 0.858 30.344 29.460 0.043 0.000 1.412 371 W HN 1.117 nan 8.180 nan 0.000 0.567 372 Q N 1.220 121.007 119.800 -0.021 0.000 2.435 372 Q HA 0.798 5.134 4.340 -0.007 0.000 0.282 372 Q C -1.589 174.416 176.000 0.008 0.000 1.020 372 Q CA -0.782 54.868 55.803 -0.255 0.000 0.820 372 Q CB 2.733 31.335 28.738 -0.226 0.000 1.436 372 Q HN 0.374 nan 8.270 nan 0.000 0.395 373 T N 0.933 115.469 114.554 -0.031 0.000 2.956 373 T HA 0.583 4.929 4.350 -0.007 0.000 0.312 373 T C -1.178 173.567 174.700 0.074 0.000 1.151 373 T CA -0.580 61.591 62.100 0.119 0.000 1.024 373 T CB 1.930 70.958 68.868 0.266 0.000 1.140 373 T HN 0.538 nan 8.240 nan 0.000 0.473 374 S N 1.061 116.819 115.700 0.096 0.000 2.549 374 S HA 0.885 5.351 4.470 -0.007 0.000 0.280 374 S C -1.083 173.566 174.600 0.083 0.000 1.109 374 S CA -0.702 57.530 58.200 0.054 0.000 0.905 374 S CB 1.761 64.960 63.200 -0.001 0.000 1.081 374 S HN 1.025 nan 8.310 nan 0.000 0.477 375 A N 1.446 124.281 122.820 0.025 0.000 2.393 375 A HA 0.862 5.178 4.320 -0.007 0.000 0.306 375 A C -0.178 177.347 177.584 -0.098 0.000 1.050 375 A CA -0.642 51.348 52.037 -0.077 0.000 0.724 375 A CB 1.420 20.443 19.000 0.039 0.000 1.248 375 A HN 0.920 nan 8.150 nan 0.000 0.424 376 G N 0.148 108.862 108.800 -0.143 0.000 2.461 376 G HA2 0.518 4.474 3.960 -0.007 0.000 0.323 376 G HA3 0.518 4.474 3.960 -0.007 0.000 0.323 376 G C -1.466 173.453 174.900 0.032 0.000 1.229 376 G CA -0.406 44.654 45.100 -0.067 0.000 0.941 376 G HN 0.837 nan 8.290 nan 0.000 0.477 377 W N 3.003 124.226 121.300 -0.127 0.000 2.424 377 W HA 0.501 5.157 4.660 -0.007 0.000 0.318 377 W C -0.185 176.257 176.519 -0.128 0.000 1.016 377 W CA -1.901 55.244 57.345 -0.334 0.000 1.268 377 W CB 1.339 30.655 29.460 -0.239 0.000 1.297 377 W HN 0.546 nan 8.180 nan 0.000 0.428 378 E N 5.829 125.904 120.200 -0.209 0.000 1.802 378 E HA 0.027 4.373 4.350 -0.007 0.000 0.265 378 E C 0.866 177.092 176.600 -0.624 0.000 1.168 378 E CA -0.215 55.958 56.400 -0.378 0.000 1.033 378 E CB -0.348 29.213 29.700 -0.232 0.000 1.095 378 E HN 0.475 nan 8.360 nan 0.000 0.436 379 F N 2.772 122.117 119.950 -1.008 0.000 2.407 379 F HA 0.199 4.722 4.527 -0.007 0.000 0.299 379 F C 0.316 175.831 175.800 -0.475 0.000 1.097 379 F CA 0.048 57.307 58.000 -1.234 0.000 1.422 379 F CB -0.002 37.960 39.000 -1.728 0.000 1.067 379 F HN 0.076 nan 8.300 nan 0.000 0.539 380 I N -0.110 120.032 120.570 -0.713 0.000 2.894 380 I HA 0.169 4.335 4.170 -0.007 0.000 0.302 380 I C -0.626 175.335 176.117 -0.260 0.000 1.188 380 I CA -1.328 59.773 61.300 -0.332 0.000 1.014 380 I CB 2.315 40.153 38.000 -0.270 0.000 1.242 380 I HN -0.117 nan 8.210 nan 0.000 0.430 381 E N 2.785 122.918 120.200 -0.112 0.000 2.417 381 E HA 0.295 4.641 4.350 -0.007 0.000 0.261 381 E C 0.957 177.501 176.600 -0.094 0.000 1.000 381 E CA 1.196 57.535 56.400 -0.101 0.000 0.919 381 E CB 0.357 30.022 29.700 -0.059 0.000 0.955 381 E HN 0.807 nan 8.360 nan 0.000 0.455 382 G N 3.191 111.858 108.800 -0.222 0.000 2.176 382 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.253 382 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.253 382 G C -0.591 173.877 174.900 -0.720 0.000 0.979 382 G CA 0.362 45.214 45.100 -0.414 0.000 0.641 382 G HN 0.505 nan 8.290 nan 0.000 0.530 383 Y N -0.498 119.537 120.300 -0.442 0.000 2.425 383 Y HA 0.804 5.350 4.550 -0.007 0.000 0.344 383 Y C 0.405 175.901 175.900 -0.673 0.000 0.969 383 Y CA -1.030 56.733 58.100 -0.562 0.000 1.052 383 Y CB 1.933 39.960 38.460 -0.722 0.000 1.215 383 Y HN 0.258 nan 8.280 nan 0.000 0.451 384 R N 2.453 122.842 120.500 -0.186 0.000 2.604 384 R HA 0.524 4.860 4.340 -0.007 0.000 0.281 384 R C -2.144 174.294 176.300 0.231 0.000 1.020 384 R CA -0.725 55.347 56.100 -0.046 0.000 0.899 384 R CB 1.413 31.632 30.300 -0.135 0.000 1.205 384 R HN 0.617 nan 8.270 nan 0.000 0.450 385 F N 5.514 125.546 119.950 0.137 0.000 2.404 385 F HA 0.602 5.125 4.527 -0.007 0.000 0.339 385 F C -0.999 174.748 175.800 -0.087 0.000 1.105 385 F CA -0.717 57.182 58.000 -0.167 0.000 1.087 385 F CB 0.848 39.726 39.000 -0.204 0.000 1.143 385 F HN 0.351 nan 8.300 nan 0.000 0.491 386 I N 5.229 125.170 120.570 -1.048 0.000 2.533 386 I HA 0.625 4.791 4.170 -0.007 0.000 0.290 386 I C -0.900 174.637 176.117 -0.967 0.000 1.056 386 I CA -0.900 59.966 61.300 -0.724 0.000 1.057 386 I CB 1.898 39.668 38.000 -0.383 0.000 1.240 386 I HN 0.757 nan 8.210 nan 0.000 0.423 387 A N 4.153 126.652 122.820 -0.535 0.000 2.355 387 A HA 0.912 5.228 4.320 -0.007 0.000 0.317 387 A C -0.775 176.771 177.584 -0.064 0.000 1.094 387 A CA -0.442 51.443 52.037 -0.253 0.000 0.764 387 A CB 1.598 20.600 19.000 0.003 0.000 1.230 387 A HN 0.586 nan 8.150 nan 0.000 0.448 388 S N 0.047 115.746 115.700 -0.001 0.000 2.549 388 S HA 0.708 5.174 4.470 -0.007 0.000 0.280 388 S C -1.634 172.997 174.600 0.051 0.000 1.109 388 S CA -0.355 57.847 58.200 0.003 0.000 0.905 388 S CB 1.441 64.608 63.200 -0.056 0.000 1.081 388 S HN 0.786 nan 8.310 nan 0.000 0.477 389 Y N 0.481 120.669 120.300 -0.187 0.000 2.504 389 Y HA 0.702 5.248 4.550 -0.007 0.000 0.344 389 Y C -0.358 175.224 175.900 -0.530 0.000 1.023 389 Y CA -0.183 57.682 58.100 -0.392 0.000 1.020 389 Y CB 1.737 39.948 38.460 -0.415 0.000 1.282 389 Y HN 0.897 nan 8.280 nan 0.000 0.454 390 G N 2.019 109.960 108.800 -1.432 0.000 2.667 390 G HA2 0.488 4.444 3.960 -0.007 0.000 0.294 390 G HA3 0.488 4.444 3.960 -0.007 0.000 0.294 390 G C -1.502 172.750 174.900 -1.080 0.000 1.467 390 G CA -0.528 43.883 45.100 -1.148 0.000 0.852 390 G HN 0.798 nan 8.290 nan 0.000 0.521 391 T N -1.559 112.541 114.554 -0.758 0.000 2.918 391 T HA 0.878 5.224 4.350 -0.007 0.000 0.286 391 T C 0.257 174.848 174.700 -0.181 0.000 1.026 391 T CA 0.033 61.886 62.100 -0.411 0.000 1.031 391 T CB 1.778 70.523 68.868 -0.205 0.000 1.046 391 T HN 1.861 nan 8.240 nan 0.000 0.479 392 S N 0.627 116.285 115.700 -0.069 0.000 2.643 392 S HA 0.779 5.245 4.470 -0.007 0.000 0.270 392 S C -1.588 173.075 174.600 0.106 0.000 1.166 392 S CA -1.092 57.120 58.200 0.021 0.000 0.815 392 S CB 1.145 64.280 63.200 -0.107 0.000 1.139 392 S HN 1.575 nan 8.310 nan 0.000 0.472 393 Y N -0.905 119.340 120.300 -0.093 0.000 2.638 393 Y HA 0.867 5.412 4.550 -0.007 0.000 0.335 393 Y C -1.521 174.275 175.900 -0.174 0.000 1.155 393 Y CA -1.034 56.965 58.100 -0.167 0.000 1.046 393 Y CB 1.153 39.474 38.460 -0.231 0.000 1.303 393 Y HN 0.883 nan 8.280 nan 0.000 0.460 394 K N 2.247 122.550 120.400 -0.162 0.000 2.471 394 K HA 0.819 5.135 4.320 -0.007 0.000 0.252 394 K C -1.152 175.454 176.600 0.010 0.000 0.938 394 K CA -0.362 55.827 56.287 -0.163 0.000 0.796 394 K CB 1.774 34.227 32.500 -0.079 0.000 1.161 394 K HN 1.066 nan 8.250 nan 0.000 0.425 395 A N 5.213 128.079 122.820 0.077 0.000 2.407 395 A HA 0.452 4.767 4.320 -0.007 0.000 0.248 395 A C -2.212 175.417 177.584 0.075 0.000 1.082 395 A CA -1.119 51.034 52.037 0.193 0.000 0.785 395 A CB -0.424 18.812 19.000 0.394 0.000 1.020 395 A HN 0.659 nan 8.150 nan 0.000 0.489 396 P HA 0.076 nan 4.420 nan 0.000 0.267 396 P C -0.480 176.799 177.300 -0.034 0.000 1.200 396 P CA 0.042 63.126 63.100 -0.027 0.000 0.772 396 P CB 0.454 32.128 31.700 -0.042 0.000 0.855 397 N N 2.125 120.769 118.700 -0.095 0.000 2.447 397 N HA 0.126 4.862 4.740 -0.007 0.000 0.271 397 N C 0.847 176.289 175.510 -0.113 0.000 1.226 397 N CA -0.550 52.453 53.050 -0.078 0.000 0.980 397 N CB -0.156 38.288 38.487 -0.072 0.000 1.206 397 N HN -0.009 nan 8.380 nan 0.000 0.558 398 L N -0.350 120.841 121.223 -0.052 0.000 2.013 398 L HA -0.101 4.235 4.340 -0.007 0.000 0.212 398 L C 2.230 179.073 176.870 -0.046 0.000 1.073 398 L CA 2.473 57.298 54.840 -0.025 0.000 0.753 398 L CB -2.090 39.998 42.059 0.047 0.000 0.890 398 L HN 0.934 nan 8.230 nan 0.000 0.432 399 G N -1.407 107.380 108.800 -0.022 0.000 2.408 399 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.217 399 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.217 399 G C 1.531 176.411 174.900 -0.033 0.000 1.150 399 G CA 0.334 45.450 45.100 0.027 0.000 0.776 399 G HN 0.458 nan 8.290 nan 0.000 0.542 400 Q N -0.557 119.110 119.800 -0.221 0.000 2.230 400 Q HA 0.160 4.496 4.340 -0.007 0.000 0.202 400 Q C 2.492 178.359 176.000 -0.220 0.000 0.963 400 Q CA 0.556 56.120 55.803 -0.397 0.000 0.866 400 Q CB -0.058 28.356 28.738 -0.539 0.000 0.931 400 Q HN 0.434 nan 8.270 nan 0.000 0.452 401 L N -1.791 119.222 121.223 -0.350 0.000 2.168 401 L HA -0.024 4.312 4.340 -0.007 0.000 0.203 401 L C 0.921 177.393 176.870 -0.663 0.000 1.078 401 L CA 0.892 55.329 54.840 -0.671 0.000 0.780 401 L CB 0.244 41.562 42.059 -1.234 0.000 0.939 401 L HN 0.233 nan 8.230 nan 0.000 0.451 402 Y N -1.208 119.048 120.300 -0.073 0.000 2.626 402 Y HA 0.336 4.882 4.550 -0.007 0.000 0.248 402 Y C 1.278 177.214 175.900 0.060 0.000 1.147 402 Y CA -0.614 57.456 58.100 -0.050 0.000 1.219 402 Y CB 0.378 38.656 38.460 -0.304 0.000 1.279 402 Y HN -0.006 nan 8.280 nan 0.000 0.541 403 G N -0.189 108.724 108.800 0.188 0.000 2.535 403 G HA2 -0.003 3.953 3.960 -0.007 0.000 0.282 403 G HA3 -0.003 3.953 3.960 -0.007 0.000 0.282 403 G C 0.728 175.751 174.900 0.205 0.000 1.350 403 G CA -0.471 44.752 45.100 0.206 0.000 1.039 403 G HN 0.410 nan 8.290 nan 0.000 0.509 404 F N -0.947 118.935 119.950 -0.114 0.000 2.154 404 F HA -0.195 4.328 4.527 -0.007 0.000 0.301 404 F C 1.476 177.097 175.800 -0.299 0.000 1.087 404 F CA 1.117 58.927 58.000 -0.316 0.000 1.274 404 F CB 0.129 38.744 39.000 -0.641 0.000 1.009 404 F HN 0.416 nan 8.300 nan 0.000 0.485 405 Y N 0.338 120.809 120.300 0.286 0.000 2.607 405 Y HA 0.310 4.856 4.550 -0.007 0.000 0.266 405 Y C 1.229 177.257 175.900 0.212 0.000 1.178 405 Y CA -0.403 57.789 58.100 0.154 0.000 1.226 405 Y CB -0.476 37.993 38.460 0.015 0.000 1.144 405 Y HN -0.063 nan 8.280 nan 0.000 0.528 406 G N 1.448 110.424 108.800 0.293 0.000 2.554 406 G HA2 0.069 4.024 3.960 -0.007 0.000 0.238 406 G HA3 0.069 4.024 3.960 -0.007 0.000 0.238 406 G C -0.546 174.398 174.900 0.072 0.000 1.259 406 G CA -0.441 44.765 45.100 0.177 0.000 0.843 406 G HN 0.499 nan 8.290 nan 0.000 0.582 407 N N 1.604 120.283 118.700 -0.034 0.000 2.581 407 N HA 0.329 5.065 4.740 -0.007 0.000 0.279 407 N C -2.031 173.398 175.510 -0.135 0.000 1.124 407 N CA -1.850 51.145 53.050 -0.092 0.000 0.833 407 N CB 2.603 40.975 38.487 -0.191 0.000 1.338 407 N HN 0.136 nan 8.380 nan 0.000 0.533 408 P HA 0.047 nan 4.420 nan 0.000 0.237 408 P C -0.195 177.086 177.300 -0.031 0.000 1.178 408 P CA 0.632 63.657 63.100 -0.124 0.000 0.766 408 P CB 0.204 31.962 31.700 0.097 0.000 0.876 409 N N -0.320 118.376 118.700 -0.005 0.000 2.251 409 N HA 0.132 4.868 4.740 -0.007 0.000 0.217 409 N C 0.463 175.991 175.510 0.029 0.000 1.124 409 N CA -0.135 52.937 53.050 0.037 0.000 0.843 409 N CB 0.068 38.589 38.487 0.056 0.000 1.024 409 N HN 0.232 nan 8.380 nan 0.000 0.501 410 L N 0.857 122.073 121.223 -0.013 0.000 2.483 410 L HA 0.013 4.349 4.340 -0.007 0.000 0.276 410 L C 0.576 177.448 176.870 0.003 0.000 1.213 410 L CA 0.499 55.331 54.840 -0.013 0.000 0.843 410 L CB 0.397 42.422 42.059 -0.057 0.000 1.107 410 L HN -0.031 nan 8.230 nan 0.000 0.487 411 D N 1.952 122.331 120.400 -0.036 0.000 2.385 411 D HA 0.380 5.016 4.640 -0.007 0.000 0.254 411 D C -2.319 173.818 176.300 -0.272 0.000 1.053 411 D CA -1.388 52.527 54.000 -0.142 0.000 0.992 411 D CB 0.977 41.716 40.800 -0.102 0.000 1.145 411 D HN 0.199 nan 8.370 nan 0.000 0.523 412 P HA 0.077 nan 4.420 nan 0.000 0.269 412 P C -0.402 176.744 177.300 -0.257 0.000 1.215 412 P CA -0.050 62.745 63.100 -0.508 0.000 0.780 412 P CB 0.572 31.729 31.700 -0.905 0.000 0.898 413 E N 1.572 121.693 120.200 -0.133 0.000 2.360 413 E HA 0.144 4.490 4.350 -0.007 0.000 0.269 413 E C -0.142 176.405 176.600 -0.088 0.000 1.022 413 E CA -0.049 56.314 56.400 -0.062 0.000 0.887 413 E CB 0.484 30.198 29.700 0.023 0.000 0.990 413 E HN 0.286 nan 8.360 nan 0.000 0.426 414 K N 1.489 121.862 120.400 -0.047 0.000 2.324 414 K HA 0.390 4.706 4.320 -0.007 0.000 0.253 414 K C -0.774 175.816 176.600 -0.017 0.000 0.932 414 K CA -0.597 55.688 56.287 -0.004 0.000 0.799 414 K CB 2.162 34.695 32.500 0.055 0.000 1.154 414 K HN 0.306 nan 8.250 nan 0.000 0.425 415 S N 2.348 118.023 115.700 -0.042 0.000 2.513 415 S HA 0.457 4.923 4.470 -0.007 0.000 0.299 415 S C -1.341 173.179 174.600 -0.134 0.000 1.087 415 S CA -0.848 57.307 58.200 -0.076 0.000 1.012 415 S CB 0.799 63.919 63.200 -0.133 0.000 1.044 415 S HN 0.489 nan 8.310 nan 0.000 0.485 416 K N 2.886 123.196 120.400 -0.150 0.000 2.376 416 K HA 0.465 4.781 4.320 -0.007 0.000 0.257 416 K C -0.977 175.356 176.600 -0.446 0.000 0.939 416 K CA -0.646 55.387 56.287 -0.423 0.000 0.809 416 K CB 2.002 34.293 32.500 -0.349 0.000 1.121 416 K HN 0.611 nan 8.250 nan 0.000 0.425 417 Q N 1.915 121.285 119.800 -0.717 0.000 2.356 417 Q HA 0.427 4.763 4.340 -0.007 0.000 0.270 417 Q C -1.206 174.511 176.000 -0.472 0.000 1.058 417 Q CA -0.818 54.773 55.803 -0.353 0.000 0.802 417 Q CB 2.468 31.068 28.738 -0.229 0.000 1.303 417 Q HN 0.472 nan 8.270 nan 0.000 0.444 418 W N 1.545 122.862 121.300 0.029 0.000 2.702 418 W HA 0.527 5.183 4.660 -0.007 0.000 0.331 418 W C -0.218 176.364 176.519 0.104 0.000 1.049 418 W CA -0.430 56.979 57.345 0.107 0.000 1.230 418 W CB 2.170 31.730 29.460 0.166 0.000 1.408 418 W HN 0.660 nan 8.180 nan 0.000 0.492 419 E N 1.027 121.396 120.200 0.281 0.000 2.321 419 E HA 0.602 4.948 4.350 -0.007 0.000 0.278 419 E C -0.959 175.703 176.600 0.102 0.000 0.902 419 E CA -0.492 56.026 56.400 0.197 0.000 0.758 419 E CB 2.325 32.096 29.700 0.118 0.000 1.213 419 E HN 0.546 nan 8.360 nan 0.000 0.426 420 G N 1.387 110.242 108.800 0.091 0.000 2.591 420 G HA2 0.787 4.743 3.960 -0.007 0.000 0.306 420 G HA3 0.787 4.743 3.960 -0.007 0.000 0.306 420 G C -1.457 173.417 174.900 -0.042 0.000 1.334 420 G CA -0.232 44.846 45.100 -0.036 0.000 0.981 420 G HN 0.561 nan 8.290 nan 0.000 0.491 421 A N 0.862 123.513 122.820 -0.281 0.000 2.549 421 A HA 0.842 5.158 4.320 -0.007 0.000 0.297 421 A C -1.846 175.631 177.584 -0.178 0.000 1.061 421 A CA -0.667 51.315 52.037 -0.093 0.000 0.690 421 A CB 1.312 20.258 19.000 -0.090 0.000 1.287 421 A HN 0.618 nan 8.150 nan 0.000 0.402 422 F N 0.821 120.907 119.950 0.228 0.000 2.482 422 F HA 0.575 5.098 4.527 -0.007 0.000 0.331 422 F C 0.426 176.243 175.800 0.028 0.000 1.115 422 F CA -0.052 58.114 58.000 0.277 0.000 0.955 422 F CB 2.208 41.494 39.000 0.477 0.000 1.136 422 F HN 0.741 nan 8.300 nan 0.000 0.452 423 E N 2.505 122.667 120.200 -0.063 0.000 2.317 423 E HA 0.835 5.181 4.350 -0.007 0.000 0.270 423 E C -1.197 174.874 176.600 -0.882 0.000 0.885 423 E CA -0.954 55.131 56.400 -0.526 0.000 0.760 423 E CB 2.434 31.951 29.700 -0.303 0.000 1.227 423 E HN 0.753 nan 8.360 nan 0.000 0.434 424 G N 2.068 109.903 108.800 -1.608 0.000 2.692 424 G HA2 0.455 4.411 3.960 -0.007 0.000 0.291 424 G HA3 0.455 4.411 3.960 -0.007 0.000 0.291 424 G C -1.811 172.419 174.900 -1.117 0.000 1.423 424 G CA -0.835 43.392 45.100 -1.454 0.000 0.843 424 G HN 0.478 nan 8.290 nan 0.000 0.486 425 L N 1.810 122.537 121.223 -0.828 0.000 2.342 425 L HA 0.723 5.058 4.340 -0.007 0.000 0.276 425 L C -0.545 176.214 176.870 -0.185 0.000 0.997 425 L CA -0.485 54.130 54.840 -0.375 0.000 0.838 425 L CB 1.636 43.500 42.059 -0.325 0.000 1.224 425 L HN 0.697 nan 8.230 nan 0.000 0.416 426 T N 2.495 117.148 114.554 0.164 0.000 2.881 426 T HA 0.560 4.906 4.350 -0.007 0.000 0.291 426 T C 0.354 175.129 174.700 0.125 0.000 0.990 426 T CA 0.367 62.603 62.100 0.226 0.000 0.976 426 T CB 1.321 70.448 68.868 0.432 0.000 0.970 426 T HN 1.056 nan 8.240 nan 0.000 0.438 427 A N 2.739 125.608 122.820 0.082 0.000 2.640 427 A HA 0.155 4.471 4.320 -0.007 0.000 0.300 427 A C 1.805 179.414 177.584 0.042 0.000 1.499 427 A CA 1.421 53.484 52.037 0.043 0.000 0.759 427 A CB -2.102 16.907 19.000 0.015 0.000 1.048 427 A HN 2.823 nan 8.150 nan 0.000 0.450 428 G N -3.601 105.233 108.800 0.057 0.000 2.199 428 G HA2 -0.017 3.939 3.960 -0.007 0.000 0.254 428 G HA3 -0.017 3.939 3.960 -0.007 0.000 0.254 428 G C 0.323 175.301 174.900 0.130 0.000 0.982 428 G CA 0.428 45.578 45.100 0.082 0.000 0.632 428 G HN 1.896 nan 8.290 nan 0.000 0.529 429 V N 2.023 122.013 119.914 0.127 0.000 2.370 429 V HA 0.425 4.540 4.120 -0.007 0.000 0.279 429 V C -0.028 176.216 176.094 0.251 0.000 1.029 429 V CA -1.201 61.220 62.300 0.201 0.000 0.870 429 V CB 1.553 33.419 31.823 0.071 0.000 0.984 429 V HN 0.305 nan 8.190 nan 0.000 0.451 430 N N 6.562 125.388 118.700 0.209 0.000 2.422 430 N HA 0.362 5.098 4.740 -0.007 0.000 0.264 430 N C -0.741 174.884 175.510 0.192 0.000 1.063 430 N CA -0.213 52.889 53.050 0.086 0.000 0.959 430 N CB 1.380 39.889 38.487 0.036 0.000 1.087 430 N HN 0.854 nan 8.380 nan 0.000 0.483 431 W N 1.769 123.084 121.300 0.025 0.000 3.029 431 W HA 0.641 5.297 4.660 -0.007 0.000 0.339 431 W C -0.985 175.571 176.519 0.062 0.000 1.198 431 W CA -0.929 56.449 57.345 0.056 0.000 1.148 431 W CB 1.522 31.016 29.460 0.056 0.000 1.451 431 W HN 0.301 nan 8.180 nan 0.000 0.564 432 R N 1.940 122.664 120.500 0.373 0.000 2.594 432 R HA 0.651 4.987 4.340 -0.007 0.000 0.265 432 R C -2.369 174.166 176.300 0.391 0.000 1.070 432 R CA -0.683 55.571 56.100 0.257 0.000 0.909 432 R CB 2.781 33.117 30.300 0.061 0.000 1.243 432 R HN 0.757 nan 8.270 nan 0.000 0.455 433 I N 2.475 123.303 120.570 0.430 0.000 2.533 433 I HA 0.500 4.666 4.170 -0.007 0.000 0.290 433 I C -1.461 174.838 176.117 0.304 0.000 1.056 433 I CA -0.330 61.183 61.300 0.355 0.000 1.057 433 I CB 2.327 40.550 38.000 0.370 0.000 1.240 433 I HN 0.667 nan 8.210 nan 0.000 0.423 434 S N 4.408 120.255 115.700 0.245 0.000 2.536 434 S HA 0.802 5.268 4.470 -0.007 0.000 0.287 434 S C -0.379 174.357 174.600 0.226 0.000 1.101 434 S CA -0.698 57.633 58.200 0.218 0.000 0.950 434 S CB 1.883 65.198 63.200 0.192 0.000 1.056 434 S HN 0.847 nan 8.310 nan 0.000 0.481 435 G N 1.478 110.399 108.800 0.201 0.000 2.470 435 G HA2 0.688 4.644 3.960 -0.007 0.000 0.320 435 G HA3 0.688 4.644 3.960 -0.007 0.000 0.320 435 G C -1.291 173.722 174.900 0.189 0.000 1.245 435 G CA -0.716 44.459 45.100 0.126 0.000 0.935 435 G HN 0.644 nan 8.290 nan 0.000 0.476 436 Y N -0.130 120.245 120.300 0.126 0.000 2.545 436 Y HA 0.827 5.373 4.550 -0.007 0.000 0.348 436 Y C -0.440 175.549 175.900 0.148 0.000 1.002 436 Y CA -1.764 56.416 58.100 0.132 0.000 1.039 436 Y CB 1.866 40.382 38.460 0.094 0.000 1.271 436 Y HN 0.578 nan 8.280 nan 0.000 0.467 437 R N 2.676 123.392 120.500 0.361 0.000 2.561 437 R HA 0.451 4.787 4.340 -0.007 0.000 0.297 437 R C -1.886 174.683 176.300 0.447 0.000 0.969 437 R CA -0.702 55.587 56.100 0.316 0.000 0.879 437 R CB 1.361 31.783 30.300 0.202 0.000 1.178 437 R HN 0.903 nan 8.270 nan 0.000 0.445 438 N N 2.977 121.887 118.700 0.350 0.000 2.491 438 N HA 0.198 4.934 4.740 -0.007 0.000 0.274 438 N C -1.823 173.832 175.510 0.241 0.000 1.023 438 N CA -0.505 52.708 53.050 0.272 0.000 0.902 438 N CB 1.628 40.236 38.487 0.202 0.000 1.267 438 N HN 0.509 nan 8.380 nan 0.000 0.503 439 D N 2.058 122.629 120.400 0.285 0.000 2.317 439 D HA 0.276 4.912 4.640 -0.007 0.000 0.234 439 D C -0.327 176.061 176.300 0.146 0.000 1.112 439 D CA -0.091 54.049 54.000 0.234 0.000 0.840 439 D CB 1.596 42.595 40.800 0.331 0.000 1.078 439 D HN 0.130 nan 8.370 nan 0.000 0.486 440 V N 2.181 122.165 119.914 0.118 0.000 2.435 440 V HA 0.618 4.734 4.120 -0.007 0.000 0.290 440 V C 0.385 176.532 176.094 0.089 0.000 1.030 440 V CA -0.581 61.771 62.300 0.086 0.000 0.881 440 V CB 1.535 33.420 31.823 0.104 0.000 0.983 440 V HN 0.656 nan 8.190 nan 0.000 0.445 441 S N 1.505 117.248 115.700 0.072 0.000 2.704 441 S HA 0.647 5.113 4.470 -0.007 0.000 0.296 441 S C -0.499 174.136 174.600 0.057 0.000 1.138 441 S CA -0.625 57.618 58.200 0.072 0.000 0.875 441 S CB 1.885 65.131 63.200 0.078 0.000 1.151 441 S HN 0.684 nan 8.310 nan 0.000 0.500 442 D N -0.001 120.433 120.400 0.057 0.000 2.837 442 D HA -0.117 4.519 4.640 -0.007 0.000 0.230 442 D C -0.484 175.849 176.300 0.056 0.000 1.152 442 D CA 0.669 54.697 54.000 0.048 0.000 0.736 442 D CB -1.530 39.281 40.800 0.019 0.000 1.084 442 D HN 0.595 nan 8.370 nan 0.000 0.429 443 L N 0.305 121.576 121.223 0.079 0.000 2.453 443 L HA 0.127 4.463 4.340 -0.007 0.000 0.272 443 L C 1.297 178.230 176.870 0.104 0.000 1.182 443 L CA 0.046 54.945 54.840 0.098 0.000 0.858 443 L CB 0.415 42.539 42.059 0.109 0.000 1.120 443 L HN 0.005 nan 8.230 nan 0.000 0.474 444 I N 3.789 124.415 120.570 0.094 0.000 2.363 444 I HA 0.101 4.266 4.170 -0.007 0.000 0.292 444 I C -0.439 175.806 176.117 0.214 0.000 1.075 444 I CA 0.102 61.471 61.300 0.115 0.000 1.333 444 I CB 0.235 38.241 38.000 0.011 0.000 1.415 444 I HN 0.514 nan 8.210 nan 0.000 0.502 445 D N 5.386 125.964 120.400 0.296 0.000 2.575 445 D HA 0.166 4.801 4.640 -0.007 0.000 0.236 445 D C -0.784 175.716 176.300 0.334 0.000 1.075 445 D CA -0.492 53.703 54.000 0.326 0.000 0.860 445 D CB 2.079 42.995 40.800 0.195 0.000 1.475 445 D HN 0.315 nan 8.370 nan 0.000 0.474 446 Y N 1.104 121.419 120.300 0.024 0.000 2.442 446 Y HA 0.115 4.661 4.550 -0.007 0.000 0.330 446 Y C -0.087 175.761 175.900 -0.088 0.000 1.129 446 Y CA 0.115 58.016 58.100 -0.331 0.000 1.365 446 Y CB 0.684 38.823 38.460 -0.536 0.000 1.233 446 Y HN 0.180 nan 8.280 nan 0.000 0.529 447 D N 4.476 124.511 120.400 -0.609 0.000 2.349 447 D HA 0.104 4.740 4.640 -0.007 0.000 0.232 447 D C 0.118 175.953 176.300 -0.774 0.000 1.071 447 D CA -0.633 53.126 54.000 -0.400 0.000 0.832 447 D CB 0.917 41.684 40.800 -0.056 0.000 1.086 447 D HN 0.671 nan 8.370 nan 0.000 0.504 448 D N 1.861 121.959 120.400 -0.503 0.000 2.312 448 D HA -0.147 4.489 4.640 -0.007 0.000 0.211 448 D C 1.116 177.288 176.300 -0.213 0.000 0.964 448 D CA 0.966 54.740 54.000 -0.376 0.000 0.877 448 D CB -0.304 40.435 40.800 -0.102 0.000 0.924 448 D HN 0.496 nan 8.370 nan 0.000 0.515 449 H N 0.079 119.033 119.070 -0.194 0.000 2.319 449 H HA -0.039 4.513 4.556 -0.007 0.000 0.299 449 H C 1.799 177.078 175.328 -0.082 0.000 1.092 449 H CA 2.430 58.411 56.048 -0.112 0.000 1.302 449 H CB -0.062 29.634 29.762 -0.111 0.000 1.373 449 H HN 0.414 nan 8.280 nan 0.000 0.497 450 T N -2.370 112.204 114.554 0.033 0.000 3.040 450 T HA 0.168 4.513 4.350 -0.007 0.000 0.266 450 T C 0.182 174.905 174.700 0.037 0.000 1.005 450 T CA -0.258 61.884 62.100 0.070 0.000 0.906 450 T CB 0.409 69.378 68.868 0.167 0.000 1.082 450 T HN 0.121 nan 8.240 nan 0.000 0.531 451 L N 0.059 121.215 121.223 -0.112 0.000 3.843 451 L HA -0.148 4.188 4.340 -0.007 0.000 0.411 451 L C -0.097 176.832 176.870 0.098 0.000 1.205 451 L CA 1.135 55.967 54.840 -0.013 0.000 0.945 451 L CB -2.808 39.352 42.059 0.169 0.000 1.929 451 L HN 0.574 nan 8.230 nan 0.000 0.934 452 K N -1.407 118.938 120.400 -0.092 0.000 2.443 452 K HA 0.615 4.931 4.320 -0.007 0.000 0.251 452 K C -0.630 175.808 176.600 -0.270 0.000 0.972 452 K CA -0.869 55.365 56.287 -0.088 0.000 0.833 452 K CB 1.950 34.342 32.500 -0.180 0.000 1.317 452 K HN -0.187 nan 8.250 nan 0.000 0.441 453 Y N 0.803 121.002 120.300 -0.169 0.000 2.299 453 Y HA 0.279 4.825 4.550 -0.007 0.000 0.326 453 Y C -0.464 175.139 175.900 -0.495 0.000 1.164 453 Y CA 0.401 58.415 58.100 -0.144 0.000 1.234 453 Y CB 0.625 39.062 38.460 -0.037 0.000 1.219 453 Y HN 0.365 nan 8.280 nan 0.000 0.497 454 Y N 0.322 120.733 120.300 0.185 0.000 2.581 454 Y HA 0.302 4.848 4.550 -0.007 0.000 0.345 454 Y C -0.256 175.697 175.900 0.088 0.000 1.036 454 Y CA -1.575 56.584 58.100 0.097 0.000 1.042 454 Y CB 1.348 39.830 38.460 0.037 0.000 1.289 454 Y HN 0.485 nan 8.280 nan 0.000 0.471 455 N N 2.422 121.258 118.700 0.227 0.000 2.442 455 N HA 0.072 4.808 4.740 -0.007 0.000 0.265 455 N C 0.385 175.974 175.510 0.131 0.000 1.138 455 N CA 0.379 53.512 53.050 0.138 0.000 0.956 455 N CB 1.082 39.620 38.487 0.085 0.000 1.067 455 N HN 1.011 nan 8.380 nan 0.000 0.474 456 E N 0.678 120.942 120.200 0.107 0.000 2.067 456 E HA 0.019 4.365 4.350 -0.007 0.000 0.219 456 E C 0.594 177.233 176.600 0.065 0.000 1.054 456 E CA -0.369 56.074 56.400 0.072 0.000 1.472 456 E CB -0.617 29.114 29.700 0.051 0.000 3.768 456 E HN 0.382 nan 8.360 nan 0.000 1.006 457 G N 1.323 110.171 108.800 0.079 0.000 2.636 457 G HA2 0.410 4.366 3.960 -0.007 0.000 0.246 457 G HA3 0.410 4.366 3.960 -0.007 0.000 0.246 457 G C -0.677 174.266 174.900 0.072 0.000 1.216 457 G CA -0.085 45.059 45.100 0.073 0.000 0.854 457 G HN 0.067 nan 8.290 nan 0.000 0.572 458 K N -0.475 119.965 120.400 0.068 0.000 2.469 458 K HA 0.647 4.962 4.320 -0.007 0.000 0.254 458 K C -0.726 175.917 176.600 0.072 0.000 0.939 458 K CA -0.643 55.688 56.287 0.073 0.000 0.812 458 K CB 2.602 35.141 32.500 0.066 0.000 1.301 458 K HN 0.681 nan 8.250 nan 0.000 0.433 459 A N 1.949 124.819 122.820 0.083 0.000 2.454 459 A HA 0.715 5.031 4.320 -0.007 0.000 0.302 459 A C -1.357 176.281 177.584 0.089 0.000 1.079 459 A CA -0.741 51.343 52.037 0.079 0.000 0.731 459 A CB 1.689 20.742 19.000 0.089 0.000 1.299 459 A HN 0.727 nan 8.150 nan 0.000 0.413 460 R N 2.032 122.577 120.500 0.075 0.000 2.502 460 R HA 0.652 4.988 4.340 -0.007 0.000 0.300 460 R C -1.938 174.408 176.300 0.077 0.000 0.984 460 R CA -0.430 55.722 56.100 0.087 0.000 0.882 460 R CB 0.895 31.235 30.300 0.068 0.000 1.180 460 R HN 0.684 nan 8.270 nan 0.000 0.444 461 I N 4.300 124.937 120.570 0.112 0.000 2.378 461 I HA 0.371 4.537 4.170 -0.007 0.000 0.291 461 I C -0.344 175.833 176.117 0.101 0.000 0.992 461 I CA -0.757 60.608 61.300 0.108 0.000 1.154 461 I CB 2.002 40.106 38.000 0.173 0.000 1.315 461 I HN 0.395 nan 8.210 nan 0.000 0.448 462 K N 4.605 125.015 120.400 0.017 0.000 2.376 462 K HA 0.756 5.072 4.320 -0.007 0.000 0.257 462 K C -0.343 176.151 176.600 -0.176 0.000 0.939 462 K CA -0.584 55.670 56.287 -0.055 0.000 0.809 462 K CB 2.496 35.008 32.500 0.020 0.000 1.121 462 K HN 0.826 nan 8.250 nan 0.000 0.425 463 G N 0.790 109.224 108.800 -0.609 0.000 2.672 463 G HA2 0.646 4.601 3.960 -0.007 0.000 0.292 463 G HA3 0.646 4.601 3.960 -0.007 0.000 0.292 463 G C -1.531 173.013 174.900 -0.592 0.000 1.375 463 G CA -0.504 44.146 45.100 -0.751 0.000 0.890 463 G HN 0.303 nan 8.290 nan 0.000 0.476 464 V N 0.167 120.026 119.914 -0.091 0.000 2.760 464 V HA 0.604 4.719 4.120 -0.007 0.000 0.309 464 V C -0.717 175.490 176.094 0.189 0.000 1.077 464 V CA -0.765 61.587 62.300 0.086 0.000 0.910 464 V CB 1.938 33.844 31.823 0.139 0.000 1.008 464 V HN 0.888 nan 8.190 nan 0.000 0.424 465 E N 3.006 123.352 120.200 0.243 0.000 2.224 465 E HA 0.787 5.133 4.350 -0.007 0.000 0.265 465 E C -1.028 175.716 176.600 0.240 0.000 0.878 465 E CA -0.625 55.908 56.400 0.222 0.000 0.759 465 E CB 1.986 31.819 29.700 0.221 0.000 1.164 465 E HN 0.905 nan 8.360 nan 0.000 0.414 466 A N 3.148 126.127 122.820 0.265 0.000 2.356 466 A HA 0.695 5.010 4.320 -0.007 0.000 0.310 466 A C -0.593 177.130 177.584 0.232 0.000 1.075 466 A CA -0.555 51.644 52.037 0.269 0.000 0.746 466 A CB 1.626 20.799 19.000 0.287 0.000 1.221 466 A HN 0.625 nan 8.150 nan 0.000 0.443 467 T N -1.113 113.575 114.554 0.224 0.000 2.906 467 T HA 0.917 5.263 4.350 -0.007 0.000 0.295 467 T C -0.487 174.351 174.700 0.231 0.000 1.061 467 T CA -0.185 62.028 62.100 0.188 0.000 1.000 467 T CB 1.829 70.780 68.868 0.138 0.000 1.103 467 T HN 2.204 nan 8.240 nan 0.000 0.486 468 A N 2.033 124.977 122.820 0.206 0.000 2.604 468 A HA 0.843 5.159 4.320 -0.007 0.000 0.295 468 A C -1.324 176.409 177.584 0.248 0.000 1.067 468 A CA -1.160 51.049 52.037 0.286 0.000 0.683 468 A CB 1.387 20.595 19.000 0.346 0.000 1.281 468 A HN 1.334 nan 8.150 nan 0.000 0.407 469 N N -0.614 118.263 118.700 0.295 0.000 2.264 469 N HA 0.871 5.607 4.740 -0.007 0.000 0.288 469 N C -0.868 174.848 175.510 0.344 0.000 1.094 469 N CA -0.674 52.484 53.050 0.180 0.000 0.817 469 N CB 1.782 40.319 38.487 0.083 0.000 1.604 469 N HN 1.181 nan 8.380 nan 0.000 0.473 470 F N -2.387 117.647 119.950 0.140 0.000 2.769 470 F HA 0.552 5.075 4.527 -0.007 0.000 0.313 470 F C -1.951 173.981 175.800 0.219 0.000 1.146 470 F CA -1.132 56.953 58.000 0.142 0.000 0.934 470 F CB 1.127 40.191 39.000 0.108 0.000 1.283 470 F HN 0.204 nan 8.300 nan 0.000 0.443 471 D N 0.728 121.328 120.400 0.333 0.000 2.198 471 D HA 0.540 5.176 4.640 -0.007 0.000 0.247 471 D C -0.691 175.827 176.300 0.364 0.000 1.010 471 D CA -0.257 53.907 54.000 0.273 0.000 0.880 471 D CB 2.149 43.051 40.800 0.169 0.000 1.209 471 D HN 0.769 nan 8.370 nan 0.000 0.451 472 T N -1.270 113.490 114.554 0.344 0.000 2.991 472 T HA 0.574 4.920 4.350 -0.007 0.000 0.347 472 T C 0.799 175.598 174.700 0.165 0.000 1.122 472 T CA -0.171 62.086 62.100 0.262 0.000 1.062 472 T CB 0.968 70.021 68.868 0.308 0.000 1.043 472 T HN 0.575 nan 8.240 nan 0.000 0.491 473 G N 5.261 114.132 108.800 0.119 0.000 2.622 473 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.307 473 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.307 473 G C -1.241 173.712 174.900 0.089 0.000 1.226 473 G CA 0.155 45.305 45.100 0.083 0.000 0.997 473 G HN 0.695 nan 8.290 nan 0.000 0.551 474 P HA 0.220 nan 4.420 nan 0.000 0.241 474 P C 0.637 178.017 177.300 0.132 0.000 1.191 474 P CA 0.523 63.685 63.100 0.103 0.000 0.771 474 P CB -0.026 31.736 31.700 0.103 0.000 0.929 475 L N -0.103 121.172 121.223 0.086 0.000 2.292 475 L HA 0.364 4.700 4.340 -0.007 0.000 0.284 475 L C 0.296 177.138 176.870 -0.046 0.000 1.065 475 L CA -0.265 54.591 54.840 0.026 0.000 0.806 475 L CB 1.021 43.035 42.059 -0.075 0.000 1.175 475 L HN -0.280 nan 8.230 nan 0.000 0.431 476 T N 1.620 116.113 114.554 -0.101 0.000 2.794 476 T HA 0.408 4.754 4.350 -0.007 0.000 0.280 476 T C -0.482 173.998 174.700 -0.365 0.000 0.987 476 T CA -0.503 61.509 62.100 -0.146 0.000 0.993 476 T CB 0.570 69.435 68.868 -0.005 0.000 0.939 476 T HN 0.381 nan 8.240 nan 0.000 0.449 477 H N 1.909 120.816 119.070 -0.271 0.000 2.466 477 H HA 0.478 5.030 4.556 -0.007 0.000 0.338 477 H C -0.494 174.567 175.328 -0.445 0.000 1.091 477 H CA -0.592 55.202 56.048 -0.424 0.000 1.207 477 H CB 1.662 30.776 29.762 -1.080 0.000 1.466 477 H HN 0.476 nan 8.280 nan 0.000 0.493 478 T N 2.968 117.385 114.554 -0.229 0.000 2.949 478 T HA 0.298 4.644 4.350 -0.007 0.000 0.300 478 T C -0.572 173.962 174.700 -0.277 0.000 0.988 478 T CA -0.572 61.431 62.100 -0.162 0.000 0.993 478 T CB 1.498 70.358 68.868 -0.013 0.000 0.984 478 T HN 0.323 nan 8.240 nan 0.000 0.442 479 V N 3.183 122.955 119.914 -0.236 0.000 2.876 479 V HA 0.951 5.066 4.120 -0.007 0.000 0.312 479 V C -1.072 175.015 176.094 -0.013 0.000 1.085 479 V CA -0.382 61.763 62.300 -0.259 0.000 0.945 479 V CB 2.227 33.792 31.823 -0.430 0.000 1.017 479 V HN 1.082 nan 8.190 nan 0.000 0.428 480 S N 5.168 120.900 115.700 0.053 0.000 2.556 480 S HA 0.753 5.219 4.470 -0.007 0.000 0.271 480 S C -1.618 173.105 174.600 0.206 0.000 1.135 480 S CA -0.616 57.661 58.200 0.129 0.000 0.858 480 S CB 1.890 65.145 63.200 0.092 0.000 1.114 480 S HN 1.395 nan 8.310 nan 0.000 0.468 481 Y N 0.973 121.338 120.300 0.107 0.000 2.457 481 Y HA 0.635 5.181 4.550 -0.007 0.000 0.343 481 Y C -1.777 174.206 175.900 0.138 0.000 0.994 481 Y CA -0.698 57.477 58.100 0.124 0.000 1.031 481 Y CB 1.953 40.484 38.460 0.119 0.000 1.246 481 Y HN 0.837 nan 8.280 nan 0.000 0.449 482 D N 5.109 125.067 120.400 -0.737 0.000 2.629 482 D HA 0.134 4.770 4.640 -0.007 0.000 0.250 482 D C -1.867 174.010 176.300 -0.705 0.000 1.126 482 D CA -0.306 53.391 54.000 -0.504 0.000 0.852 482 D CB 2.266 42.970 40.800 -0.160 0.000 1.335 482 D HN 0.615 nan 8.370 nan 0.000 0.518 483 Y N 1.819 121.830 120.300 -0.481 0.000 2.352 483 Y HA 0.454 5.000 4.550 -0.007 0.000 0.339 483 Y C -1.306 174.529 175.900 -0.108 0.000 0.992 483 Y CA -0.472 57.511 58.100 -0.194 0.000 1.100 483 Y CB 1.207 39.687 38.460 0.033 0.000 1.192 483 Y HN 0.090 nan 8.280 nan 0.000 0.458 484 V N 6.277 125.884 119.914 -0.512 0.000 2.445 484 V HA 0.167 4.282 4.120 -0.007 0.000 0.283 484 V C -1.202 174.586 176.094 -0.510 0.000 1.014 484 V CA -0.763 61.326 62.300 -0.351 0.000 0.852 484 V CB 1.373 33.109 31.823 -0.146 0.000 1.021 484 V HN 0.767 nan 8.190 nan 0.000 0.435 485 D N 4.556 124.680 120.400 -0.460 0.000 2.499 485 D HA 0.538 5.174 4.640 -0.007 0.000 0.225 485 D C 0.145 176.367 176.300 -0.130 0.000 1.124 485 D CA -0.017 53.798 54.000 -0.307 0.000 0.938 485 D CB 1.180 41.883 40.800 -0.163 0.000 1.014 485 D HN 0.662 nan 8.370 nan 0.000 0.517 486 A N 4.528 127.270 122.820 -0.130 0.000 2.249 486 A HA 0.701 5.017 4.320 -0.007 0.000 0.314 486 A C 0.046 177.590 177.584 -0.066 0.000 1.290 486 A CA -0.684 51.314 52.037 -0.064 0.000 0.893 486 A CB 0.610 19.570 19.000 -0.066 0.000 1.165 486 A HN 0.506 nan 8.150 nan 0.000 0.530 487 R N 1.965 122.449 120.500 -0.026 0.000 2.744 487 R HA 0.281 4.617 4.340 -0.007 0.000 0.279 487 R C -0.769 175.536 176.300 0.008 0.000 0.977 487 R CA -1.064 55.024 56.100 -0.019 0.000 0.906 487 R CB 1.574 31.866 30.300 -0.013 0.000 1.197 487 R HN 0.793 nan 8.270 nan 0.000 0.463 488 N N 1.495 120.200 118.700 0.008 0.000 2.434 488 N HA -0.022 4.714 4.740 -0.007 0.000 0.268 488 N C 0.326 175.852 175.510 0.026 0.000 1.256 488 N CA 0.238 53.302 53.050 0.024 0.000 0.914 488 N CB 1.432 39.933 38.487 0.022 0.000 1.088 488 N HN 0.737 nan 8.380 nan 0.000 0.478 489 A N 5.020 127.862 122.820 0.037 0.000 2.206 489 A HA 0.001 4.317 4.320 -0.007 0.000 0.211 489 A C 1.863 179.466 177.584 0.032 0.000 1.158 489 A CA 0.402 52.461 52.037 0.037 0.000 0.761 489 A CB -0.120 18.910 19.000 0.050 0.000 0.801 489 A HN 0.712 nan 8.150 nan 0.000 0.473 490 I N -1.305 119.284 120.570 0.031 0.000 2.494 490 I HA -0.053 4.113 4.170 -0.007 0.000 0.250 490 I C 2.364 178.493 176.117 0.020 0.000 1.112 490 I CA 1.950 63.265 61.300 0.026 0.000 1.438 490 I CB -1.264 36.752 38.000 0.027 0.000 1.111 490 I HN 0.349 nan 8.210 nan 0.000 0.431 491 T N -1.040 113.526 114.554 0.020 0.000 3.060 491 T HA -0.018 4.328 4.350 -0.007 0.000 0.249 491 T C 0.672 175.379 174.700 0.012 0.000 1.079 491 T CA 0.343 62.453 62.100 0.016 0.000 1.013 491 T CB -0.200 68.678 68.868 0.017 0.000 0.975 491 T HN 0.264 nan 8.240 nan 0.000 0.518 492 D N 1.769 122.176 120.400 0.012 0.000 2.837 492 D HA -0.131 4.505 4.640 -0.007 0.000 0.230 492 D C -0.123 176.177 176.300 -0.000 0.000 1.152 492 D CA 1.318 55.322 54.000 0.007 0.000 0.736 492 D CB -1.466 39.338 40.800 0.007 0.000 1.084 492 D HN 0.659 nan 8.370 nan 0.000 0.429 493 T N -2.284 112.270 114.554 -0.000 0.000 2.867 493 T HA 0.685 5.031 4.350 -0.007 0.000 0.282 493 T C -2.532 172.151 174.700 -0.029 0.000 1.000 493 T CA -1.883 60.212 62.100 -0.008 0.000 1.042 493 T CB 2.112 70.984 68.868 0.006 0.000 0.973 493 T HN -0.180 nan 8.240 nan 0.000 0.465 494 P HA 0.105 nan 4.420 nan 0.000 0.264 494 P C -0.164 177.084 177.300 -0.087 0.000 1.183 494 P CA -0.149 62.885 63.100 -0.110 0.000 0.763 494 P CB 0.311 31.886 31.700 -0.207 0.000 0.807 495 L N 2.919 124.084 121.223 -0.096 0.000 2.436 495 L HA 0.165 4.501 4.340 -0.007 0.000 0.265 495 L C 0.677 177.474 176.870 -0.122 0.000 1.168 495 L CA -0.652 54.137 54.840 -0.085 0.000 0.815 495 L CB 0.031 42.039 42.059 -0.085 0.000 1.109 495 L HN 0.216 nan 8.230 nan 0.000 0.462 496 L N 2.078 123.246 121.223 -0.091 0.000 2.439 496 L HA 0.354 4.690 4.340 -0.007 0.000 0.259 496 L C 1.018 177.765 176.870 -0.205 0.000 1.129 496 L CA 0.342 55.131 54.840 -0.085 0.000 0.803 496 L CB 0.678 42.728 42.059 -0.014 0.000 1.161 496 L HN 0.516 nan 8.230 nan 0.000 0.462 497 R N -1.044 119.350 120.500 -0.177 0.000 3.840 497 R HA -0.183 4.153 4.340 -0.007 0.000 0.464 497 R C -0.355 175.663 176.300 -0.469 0.000 0.986 497 R CA 0.749 56.693 56.100 -0.260 0.000 1.305 497 R CB -1.077 29.075 30.300 -0.246 0.000 1.950 497 R HN 0.472 nan 8.270 nan 0.000 0.526 498 R N 0.559 120.797 120.500 -0.436 0.000 2.445 498 R HA 0.622 4.958 4.340 -0.007 0.000 0.308 498 R C -0.353 175.804 176.300 -0.238 0.000 0.961 498 R CA 0.139 55.998 56.100 -0.401 0.000 0.862 498 R CB 1.621 31.676 30.300 -0.409 0.000 1.144 498 R HN 0.254 nan 8.270 nan 0.000 0.447 499 A N 2.492 125.204 122.820 -0.180 0.000 2.409 499 A HA 0.129 4.445 4.320 -0.007 0.000 0.262 499 A C 0.873 178.353 177.584 -0.174 0.000 1.113 499 A CA -0.217 51.728 52.037 -0.152 0.000 0.790 499 A CB 0.385 19.304 19.000 -0.135 0.000 1.046 499 A HN 0.857 nan 8.150 nan 0.000 0.496 500 K N 0.831 121.121 120.400 -0.184 0.000 2.148 500 K HA -0.065 4.251 4.320 -0.007 0.000 0.204 500 K C 0.120 176.607 176.600 -0.188 0.000 1.050 500 K CA 1.232 57.373 56.287 -0.243 0.000 0.942 500 K CB 0.015 32.369 32.500 -0.244 0.000 0.724 500 K HN 0.859 nan 8.250 nan 0.000 0.446 501 Q N -0.040 119.720 119.800 -0.066 0.000 2.359 501 Q HA 0.322 4.658 4.340 -0.007 0.000 0.274 501 Q C -1.371 174.642 176.000 0.021 0.000 1.074 501 Q CA -0.615 55.201 55.803 0.021 0.000 0.810 501 Q CB 2.623 31.516 28.738 0.258 0.000 1.342 501 Q HN 0.033 nan 8.270 nan 0.000 0.427 502 Q N 0.995 120.783 119.800 -0.019 0.000 2.340 502 Q HA 0.620 4.956 4.340 -0.007 0.000 0.276 502 Q C -1.485 174.586 176.000 0.119 0.000 1.048 502 Q CA -0.649 55.167 55.803 0.023 0.000 0.832 502 Q CB 3.135 31.833 28.738 -0.067 0.000 1.373 502 Q HN 0.372 nan 8.270 nan 0.000 0.409 503 V N 2.028 122.071 119.914 0.214 0.000 2.656 503 V HA 0.558 4.674 4.120 -0.007 0.000 0.307 503 V C -0.874 175.312 176.094 0.152 0.000 1.051 503 V CA -0.756 61.710 62.300 0.277 0.000 0.893 503 V CB 2.061 34.127 31.823 0.405 0.000 0.999 503 V HN 0.631 nan 8.190 nan 0.000 0.426 504 K N 3.721 124.214 120.400 0.155 0.000 2.468 504 K HA 0.656 4.972 4.320 -0.007 0.000 0.252 504 K C -1.998 174.704 176.600 0.169 0.000 0.932 504 K CA -0.865 55.472 56.287 0.083 0.000 0.794 504 K CB 2.814 35.311 32.500 -0.004 0.000 1.241 504 K HN 0.594 nan 8.250 nan 0.000 0.428 505 Y N 1.687 122.035 120.300 0.080 0.000 2.396 505 Y HA 0.252 4.798 4.550 -0.007 0.000 0.332 505 Y C -1.359 174.583 175.900 0.071 0.000 1.034 505 Y CA -0.689 57.477 58.100 0.109 0.000 1.057 505 Y CB 2.285 40.836 38.460 0.151 0.000 1.220 505 Y HN 0.587 nan 8.280 nan 0.000 0.440 506 Q N 4.495 124.473 119.800 0.297 0.000 2.340 506 Q HA 0.669 5.004 4.340 -0.007 0.000 0.268 506 Q C -2.435 173.757 176.000 0.321 0.000 1.031 506 Q CA -0.762 55.193 55.803 0.254 0.000 0.804 506 Q CB 1.917 30.733 28.738 0.130 0.000 1.286 506 Q HN 0.684 nan 8.270 nan 0.000 0.448 507 L N 3.776 125.198 121.223 0.332 0.000 2.372 507 L HA 0.657 4.993 4.340 -0.007 0.000 0.274 507 L C -1.794 175.302 176.870 0.376 0.000 0.988 507 L CA -0.064 54.952 54.840 0.293 0.000 0.833 507 L CB 1.795 44.050 42.059 0.327 0.000 1.236 507 L HN 0.681 nan 8.230 nan 0.000 0.410 508 D N 4.596 125.173 120.400 0.295 0.000 2.619 508 D HA 0.675 5.311 4.640 -0.007 0.000 0.241 508 D C -1.416 175.158 176.300 0.457 0.000 1.087 508 D CA 0.319 54.502 54.000 0.305 0.000 0.851 508 D CB 1.984 42.884 40.800 0.166 0.000 1.474 508 D HN 0.595 nan 8.370 nan 0.000 0.478 509 W N 0.094 121.469 121.300 0.123 0.000 3.057 509 W HA 0.505 5.161 4.660 -0.007 0.000 0.328 509 W C -1.925 174.711 176.519 0.194 0.000 1.232 509 W CA -0.838 56.572 57.345 0.109 0.000 1.187 509 W CB 0.657 30.155 29.460 0.063 0.000 1.417 509 W HN -0.002 nan 8.180 nan 0.000 0.569 510 Q N 1.726 121.676 119.800 0.250 0.000 2.377 510 Q HA 0.580 4.916 4.340 -0.007 0.000 0.271 510 Q C -0.311 175.851 176.000 0.270 0.000 1.077 510 Q CA -0.773 55.131 55.803 0.169 0.000 0.820 510 Q CB 2.601 31.395 28.738 0.093 0.000 1.347 510 Q HN 0.579 nan 8.270 nan 0.000 0.444 511 L N 0.666 122.034 121.223 0.242 0.000 2.862 511 L HA 0.283 4.619 4.340 -0.007 0.000 0.169 511 L C 0.544 177.397 176.870 -0.028 0.000 1.164 511 L CA 1.396 56.251 54.840 0.025 0.000 0.858 511 L CB -0.414 41.515 42.059 -0.216 0.000 1.329 511 L HN 0.752 nan 8.230 nan 0.000 0.514 512 Y N -0.569 119.958 120.300 0.378 0.000 2.314 512 Y HA 0.248 4.794 4.550 -0.007 0.000 0.294 512 Y C 1.372 177.402 175.900 0.216 0.000 1.139 512 Y CA 0.687 58.975 58.100 0.313 0.000 1.162 512 Y CB 0.318 39.034 38.460 0.427 0.000 1.121 512 Y HN 0.221 nan 8.280 nan 0.000 0.529 513 D N -2.817 117.808 120.400 0.374 0.000 2.559 513 D HA 0.046 4.682 4.640 -0.007 0.000 0.431 513 D C -1.058 175.180 176.300 -0.103 0.000 1.221 513 D CA 0.025 54.025 54.000 -0.001 0.000 1.007 513 D CB -0.177 40.477 40.800 -0.243 0.000 1.539 513 D HN -0.016 nan 8.370 nan 0.000 0.407 514 F N 1.993 122.070 119.950 0.210 0.000 2.438 514 F HA 0.251 4.774 4.527 -0.007 0.000 0.356 514 F C 0.878 176.559 175.800 -0.199 0.000 1.099 514 F CA -0.361 57.650 58.000 0.018 0.000 1.185 514 F CB 0.795 39.815 39.000 0.033 0.000 1.115 514 F HN -0.287 nan 8.300 nan 0.000 0.526 515 D N 4.334 124.616 120.400 -0.197 0.000 2.373 515 D HA 0.229 4.864 4.640 -0.007 0.000 0.227 515 D C -1.399 174.647 176.300 -0.423 0.000 1.091 515 D CA -0.284 53.578 54.000 -0.230 0.000 0.840 515 D CB 0.390 41.093 40.800 -0.162 0.000 1.060 515 D HN 0.286 nan 8.370 nan 0.000 0.502 516 W N 2.450 123.458 121.300 -0.487 0.000 2.606 516 W HA 0.670 5.326 4.660 -0.007 0.000 0.332 516 W C 0.510 176.683 176.519 -0.578 0.000 1.052 516 W CA -0.871 56.053 57.345 -0.702 0.000 1.223 516 W CB 2.401 30.917 29.460 -1.573 0.000 1.383 516 W HN 0.478 nan 8.180 nan 0.000 0.524 517 G N 2.968 111.756 108.800 -0.020 0.000 2.732 517 G HA2 0.726 4.682 3.960 -0.007 0.000 0.295 517 G HA3 0.726 4.682 3.960 -0.007 0.000 0.295 517 G C -1.755 173.284 174.900 0.232 0.000 1.456 517 G CA -0.742 44.436 45.100 0.129 0.000 1.050 517 G HN 0.431 nan 8.290 nan 0.000 0.525 518 I N 1.711 122.474 120.570 0.323 0.000 2.433 518 I HA 0.469 4.635 4.170 -0.007 0.000 0.292 518 I C 0.088 176.386 176.117 0.301 0.000 1.001 518 I CA -0.741 60.779 61.300 0.367 0.000 1.119 518 I CB 2.563 40.858 38.000 0.491 0.000 1.289 518 I HN 0.477 nan 8.210 nan 0.000 0.438 519 T N 5.026 119.719 114.554 0.231 0.000 2.807 519 T HA 0.473 4.819 4.350 -0.007 0.000 0.279 519 T C -1.290 173.445 174.700 0.059 0.000 0.993 519 T CA -0.413 61.752 62.100 0.107 0.000 0.970 519 T CB 1.051 69.878 68.868 -0.068 0.000 0.950 519 T HN 0.405 nan 8.240 nan 0.000 0.441 520 Y N 3.284 123.471 120.300 -0.189 0.000 2.393 520 Y HA 0.653 5.199 4.550 -0.007 0.000 0.341 520 Y C -0.495 175.227 175.900 -0.296 0.000 0.988 520 Y CA -0.846 56.945 58.100 -0.515 0.000 1.078 520 Y CB 2.041 40.035 38.460 -0.778 0.000 1.203 520 Y HN 0.844 nan 8.280 nan 0.000 0.453 521 Q N 4.772 123.902 119.800 -1.116 0.000 2.305 521 Q HA 0.302 4.638 4.340 -0.007 0.000 0.271 521 Q C -2.296 173.105 176.000 -0.999 0.000 1.046 521 Q CA -0.921 54.393 55.803 -0.815 0.000 0.798 521 Q CB 1.744 30.219 28.738 -0.438 0.000 1.286 521 Q HN 0.754 nan 8.270 nan 0.000 0.435 522 Y N 4.669 124.536 120.300 -0.722 0.000 2.335 522 Y HA 0.484 5.030 4.550 -0.007 0.000 0.339 522 Y C -1.616 174.162 175.900 -0.204 0.000 0.987 522 Y CA -0.709 57.172 58.100 -0.364 0.000 1.140 522 Y CB 0.723 39.136 38.460 -0.078 0.000 1.173 522 Y HN 0.557 nan 8.280 nan 0.000 0.486 523 L N 7.304 128.059 121.223 -0.779 0.000 2.265 523 L HA 0.515 4.851 4.340 -0.007 0.000 0.289 523 L C 0.929 177.251 176.870 -0.914 0.000 1.033 523 L CA -0.787 53.678 54.840 -0.626 0.000 0.814 523 L CB 1.012 42.837 42.059 -0.390 0.000 1.203 523 L HN 0.871 nan 8.230 nan 0.000 0.423 524 G N 1.470 109.889 108.800 -0.635 0.000 2.683 524 G HA2 0.123 4.079 3.960 -0.007 0.000 0.260 524 G HA3 0.123 4.079 3.960 -0.007 0.000 0.260 524 G C 0.122 174.906 174.900 -0.193 0.000 1.238 524 G CA -0.269 44.595 45.100 -0.393 0.000 0.934 524 G HN 0.475 nan 8.290 nan 0.000 0.534 525 T N -0.988 113.549 114.554 -0.029 0.000 2.906 525 T HA 0.332 4.678 4.350 -0.007 0.000 0.320 525 T C 0.241 174.959 174.700 0.031 0.000 1.088 525 T CA 0.213 62.345 62.100 0.053 0.000 1.120 525 T CB 0.115 69.067 68.868 0.141 0.000 1.000 525 T HN 0.588 nan 8.240 nan 0.000 0.550 526 R N 2.528 123.107 120.500 0.132 0.000 2.584 526 R HA 0.388 4.724 4.340 -0.007 0.000 0.276 526 R C -1.911 174.611 176.300 0.369 0.000 1.046 526 R CA -0.699 55.471 56.100 0.118 0.000 0.906 526 R CB 1.094 31.418 30.300 0.039 0.000 1.215 526 R HN 0.580 nan 8.270 nan 0.000 0.449 527 Y N 1.300 121.553 120.300 -0.078 0.000 2.377 527 Y HA 0.486 5.032 4.550 -0.007 0.000 0.339 527 Y C 0.226 176.075 175.900 -0.085 0.000 1.011 527 Y CA -0.959 57.093 58.100 -0.081 0.000 1.093 527 Y CB 1.709 40.120 38.460 -0.082 0.000 1.201 527 Y HN 0.649 nan 8.280 nan 0.000 0.455 528 D N 0.643 121.050 120.400 0.011 0.000 2.752 528 D HA 0.418 5.054 4.640 -0.007 0.000 0.313 528 D C -1.444 174.773 176.300 -0.138 0.000 1.225 528 D CA -0.690 53.298 54.000 -0.020 0.000 0.976 528 D CB 1.933 42.759 40.800 0.044 0.000 1.443 528 D HN 0.404 nan 8.370 nan 0.000 0.515 529 K N 0.243 120.526 120.400 -0.194 0.000 2.259 529 K HA 0.356 4.672 4.320 -0.007 0.000 0.249 529 K C -1.290 174.993 176.600 -0.529 0.000 0.942 529 K CA -0.799 55.230 56.287 -0.431 0.000 0.816 529 K CB 1.628 33.779 32.500 -0.581 0.000 1.155 529 K HN 0.258 nan 8.250 nan 0.000 0.428 530 D N 1.962 122.075 120.400 -0.478 0.000 2.412 530 D HA 0.103 4.739 4.640 -0.007 0.000 0.224 530 D C -0.454 175.724 176.300 -0.203 0.000 1.093 530 D CA -0.188 53.684 54.000 -0.213 0.000 0.850 530 D CB 0.452 41.135 40.800 -0.195 0.000 1.046 530 D HN 0.402 nan 8.370 nan 0.000 0.507 531 Y N 1.445 121.787 120.300 0.069 0.000 2.461 531 Y HA 0.018 4.564 4.550 -0.007 0.000 0.277 531 Y C 2.432 178.400 175.900 0.112 0.000 1.182 531 Y CA 0.149 58.216 58.100 -0.055 0.000 1.276 531 Y CB -0.030 38.287 38.460 -0.239 0.000 1.087 531 Y HN 0.406 nan 8.280 nan 0.000 0.519 532 S N -0.780 115.057 115.700 0.228 0.000 2.399 532 S HA -0.066 4.400 4.470 -0.007 0.000 0.231 532 S C 0.937 175.658 174.600 0.202 0.000 1.022 532 S CA 0.687 58.988 58.200 0.168 0.000 0.983 532 S CB -0.393 62.868 63.200 0.101 0.000 0.803 532 S HN 0.287 nan 8.310 nan 0.000 0.480 533 S N -1.062 114.792 115.700 0.256 0.000 2.607 533 S HA 0.621 5.087 4.470 -0.007 0.000 0.273 533 S C -1.323 173.425 174.600 0.247 0.000 1.148 533 S CA -1.025 57.314 58.200 0.231 0.000 0.833 533 S CB 0.935 64.206 63.200 0.119 0.000 1.130 533 S HN 0.322 nan 8.310 nan 0.000 0.470 534 Y N 2.650 122.938 120.300 -0.020 0.000 2.361 534 Y HA 0.666 5.212 4.550 -0.007 0.000 0.332 534 Y C -2.046 173.748 175.900 -0.178 0.000 1.101 534 Y CA -1.440 56.482 58.100 -0.296 0.000 1.137 534 Y CB 1.067 39.319 38.460 -0.347 0.000 1.207 534 Y HN 0.722 nan 8.280 nan 0.000 0.463 535 P HA 0.158 nan 4.420 nan 0.000 0.276 535 P C -1.782 175.080 177.300 -0.729 0.000 1.261 535 P CA -0.269 61.881 63.100 -1.584 0.000 0.800 535 P CB 0.764 31.745 31.700 -1.199 0.000 1.066 536 Y N 0.025 120.083 120.300 -0.403 0.000 2.556 536 Y HA 0.154 4.700 4.550 -0.007 0.000 0.352 536 Y C 1.166 176.899 175.900 -0.279 0.000 1.006 536 Y CA -0.722 57.230 58.100 -0.247 0.000 1.277 536 Y CB 0.245 38.626 38.460 -0.132 0.000 1.136 536 Y HN 0.182 nan 8.280 nan 0.000 0.523 537 Q N 2.164 121.884 119.800 -0.134 0.000 2.314 537 Q HA 0.165 4.500 4.340 -0.007 0.000 0.258 537 Q C 0.081 175.944 176.000 -0.228 0.000 0.954 537 Q CA -0.579 55.116 55.803 -0.181 0.000 0.890 537 Q CB 0.812 29.439 28.738 -0.185 0.000 1.210 537 Q HN 0.591 nan 8.270 nan 0.000 0.410 538 T N -0.787 113.649 114.554 -0.197 0.000 2.851 538 T HA 0.392 4.738 4.350 -0.007 0.000 0.298 538 T C -0.043 174.483 174.700 -0.291 0.000 0.977 538 T CA -0.828 61.146 62.100 -0.210 0.000 1.126 538 T CB 1.026 69.815 68.868 -0.132 0.000 0.916 538 T HN 0.410 nan 8.240 nan 0.000 0.529 539 V N 1.438 121.134 119.914 -0.364 0.000 3.158 539 V HA 0.747 4.863 4.120 -0.007 0.000 0.315 539 V C -1.077 174.746 176.094 -0.452 0.000 1.148 539 V CA -1.340 60.694 62.300 -0.444 0.000 1.042 539 V CB 2.156 33.566 31.823 -0.690 0.000 1.101 539 V HN 1.026 nan 8.190 nan 0.000 0.448 540 K N 3.693 123.840 120.400 -0.422 0.000 2.559 540 K HA 0.545 4.860 4.320 -0.007 0.000 0.249 540 K C -1.249 175.271 176.600 -0.133 0.000 0.958 540 K CA -0.528 55.489 56.287 -0.451 0.000 0.901 540 K CB 1.284 33.435 32.500 -0.581 0.000 1.124 540 K HN 0.805 nan 8.250 nan 0.000 0.437 541 M N 2.707 122.309 119.600 0.002 0.000 2.113 541 M HA 0.264 4.740 4.480 -0.007 0.000 0.352 541 M C 0.786 177.138 176.300 0.086 0.000 1.170 541 M CA -0.603 54.747 55.300 0.083 0.000 1.053 541 M CB 1.562 34.245 32.600 0.137 0.000 1.601 541 M HN 0.595 nan 8.290 nan 0.000 0.459 542 G N 1.935 110.782 108.800 0.078 0.000 2.594 542 G HA2 0.444 4.399 3.960 -0.007 0.000 0.243 542 G HA3 0.444 4.399 3.960 -0.007 0.000 0.243 542 G C 0.216 175.148 174.900 0.055 0.000 1.229 542 G CA -0.634 44.515 45.100 0.081 0.000 0.843 542 G HN 0.877 nan 8.290 nan 0.000 0.578 543 G N -1.373 107.462 108.800 0.059 0.000 2.491 543 G HA2 0.539 4.494 3.960 -0.007 0.000 0.242 543 G HA3 0.539 4.494 3.960 -0.007 0.000 0.242 543 G C -0.036 174.844 174.900 -0.033 0.000 1.266 543 G CA 0.513 45.566 45.100 -0.077 0.000 0.844 543 G HN 1.530 nan 8.290 nan 0.000 0.571 544 V N -1.028 118.750 119.914 -0.226 0.000 2.876 544 V HA 0.831 4.947 4.120 -0.007 0.000 0.312 544 V C -0.080 175.933 176.094 -0.136 0.000 1.085 544 V CA -0.999 61.235 62.300 -0.110 0.000 0.945 544 V CB 1.860 33.587 31.823 -0.161 0.000 1.017 544 V HN 0.664 nan 8.190 nan 0.000 0.428 545 S N 3.819 119.537 115.700 0.030 0.000 2.541 545 S HA 0.855 5.321 4.470 -0.007 0.000 0.283 545 S C -0.534 173.999 174.600 -0.111 0.000 1.196 545 S CA -0.526 57.670 58.200 -0.005 0.000 1.062 545 S CB 0.832 64.201 63.200 0.281 0.000 1.009 545 S HN 0.695 nan 8.310 nan 0.000 0.502 546 L N 2.290 123.321 121.223 -0.321 0.000 2.431 546 L HA 0.608 4.944 4.340 -0.007 0.000 0.266 546 L C -1.616 175.164 176.870 -0.150 0.000 0.978 546 L CA -0.589 54.152 54.840 -0.166 0.000 0.822 546 L CB 1.811 43.684 42.059 -0.309 0.000 1.310 546 L HN 0.658 nan 8.230 nan 0.000 0.409 547 W N 1.294 122.675 121.300 0.134 0.000 2.819 547 W HA 0.574 5.230 4.660 -0.007 0.000 0.337 547 W C -0.869 175.712 176.519 0.104 0.000 1.077 547 W CA -0.324 57.143 57.345 0.204 0.000 1.226 547 W CB 1.988 31.684 29.460 0.394 0.000 1.419 547 W HN 0.274 nan 8.180 nan 0.000 0.502 548 D N 2.440 123.034 120.400 0.322 0.000 2.732 548 D HA 0.530 5.166 4.640 -0.007 0.000 0.229 548 D C -1.756 174.682 176.300 0.230 0.000 1.152 548 D CA -0.744 53.370 54.000 0.191 0.000 0.854 548 D CB 2.951 43.806 40.800 0.092 0.000 1.590 548 D HN 0.218 nan 8.370 nan 0.000 0.468 549 L N 0.937 122.268 121.223 0.180 0.000 2.409 549 L HA 0.732 5.068 4.340 -0.007 0.000 0.272 549 L C -1.607 175.370 176.870 0.178 0.000 0.980 549 L CA -0.398 54.572 54.840 0.216 0.000 0.826 549 L CB 1.620 43.805 42.059 0.209 0.000 1.268 549 L HN 0.607 nan 8.230 nan 0.000 0.407 550 A N 4.345 127.271 122.820 0.178 0.000 2.435 550 A HA 0.921 5.237 4.320 -0.007 0.000 0.304 550 A C -1.458 176.112 177.584 -0.023 0.000 1.064 550 A CA -0.330 51.761 52.037 0.091 0.000 0.727 550 A CB 1.942 21.005 19.000 0.104 0.000 1.284 550 A HN 1.064 nan 8.150 nan 0.000 0.415 551 V N -1.623 118.198 119.914 -0.155 0.000 2.925 551 V HA 0.982 5.098 4.120 -0.007 0.000 0.311 551 V C -0.015 175.936 176.094 -0.238 0.000 1.104 551 V CA -0.405 61.643 62.300 -0.420 0.000 0.954 551 V CB 1.048 32.404 31.823 -0.778 0.000 1.022 551 V HN 1.946 nan 8.190 nan 0.000 0.427 552 A N 2.303 124.975 122.820 -0.246 0.000 2.469 552 A HA 0.954 5.270 4.320 -0.007 0.000 0.299 552 A C -1.772 175.741 177.584 -0.119 0.000 1.098 552 A CA -0.794 51.160 52.037 -0.139 0.000 0.737 552 A CB 2.067 20.991 19.000 -0.126 0.000 1.312 552 A HN 1.513 nan 8.150 nan 0.000 0.414 553 Y N 1.399 121.544 120.300 -0.258 0.000 2.358 553 Y HA 0.503 5.049 4.550 -0.007 0.000 0.324 553 Y C -2.679 173.072 175.900 -0.249 0.000 1.123 553 Y CA -1.881 56.002 58.100 -0.363 0.000 1.067 553 Y CB 2.813 40.956 38.460 -0.529 0.000 1.230 553 Y HN 0.481 nan 8.280 nan 0.000 0.429 554 P HA 0.086 nan 4.420 nan 0.000 0.268 554 P C 0.559 177.599 177.300 -0.434 0.000 1.541 554 P CA 0.298 63.126 63.100 -0.453 0.000 1.093 554 P CB 1.143 32.593 31.700 -0.416 0.000 1.551 555 V N 2.745 122.595 119.914 -0.108 0.000 2.332 555 V HA -0.169 3.947 4.120 -0.007 0.000 0.248 555 V C 1.805 177.877 176.094 -0.036 0.000 1.055 555 V CA 2.772 65.098 62.300 0.044 0.000 1.038 555 V CB -0.833 31.033 31.823 0.072 0.000 0.651 555 V HN 0.617 nan 8.190 nan 0.000 0.450 556 T N -3.903 110.602 114.554 -0.081 0.000 2.538 556 T HA 0.266 4.612 4.350 -0.007 0.000 0.237 556 T C 1.030 175.627 174.700 -0.170 0.000 0.818 556 T CA 0.362 62.395 62.100 -0.111 0.000 1.193 556 T CB 1.199 70.020 68.868 -0.079 0.000 1.497 556 T HN 0.214 nan 8.240 nan 0.000 0.503 557 S N -1.229 114.339 115.700 -0.221 0.000 2.503 557 S HA 0.171 4.637 4.470 -0.007 0.000 0.215 557 S C 1.372 175.846 174.600 -0.209 0.000 1.003 557 S CA 0.064 58.118 58.200 -0.243 0.000 0.910 557 S CB -0.762 62.259 63.200 -0.297 0.000 0.790 557 S HN 0.763 nan 8.310 nan 0.000 0.514 558 H N -0.335 118.593 119.070 -0.236 0.000 2.557 558 H HA 0.465 5.017 4.556 -0.007 0.000 0.281 558 H C 0.200 175.240 175.328 -0.479 0.000 0.990 558 H CA -0.100 55.691 56.048 -0.429 0.000 1.278 558 H CB 0.538 29.915 29.762 -0.641 0.000 1.451 558 H HN 0.214 nan 8.280 nan 0.000 0.516 559 L N 1.966 123.098 121.223 -0.152 0.000 2.305 559 L HA 0.335 4.671 4.340 -0.007 0.000 0.284 559 L C -0.909 175.936 176.870 -0.041 0.000 1.013 559 L CA -0.197 54.617 54.840 -0.043 0.000 0.819 559 L CB 1.676 43.791 42.059 0.092 0.000 1.227 559 L HN 0.014 nan 8.230 nan 0.000 0.417 560 T N 3.660 118.197 114.554 -0.029 0.000 2.807 560 T HA 0.521 4.867 4.350 -0.007 0.000 0.279 560 T C -0.445 174.252 174.700 -0.005 0.000 0.993 560 T CA -0.295 61.780 62.100 -0.042 0.000 0.970 560 T CB 2.070 70.899 68.868 -0.066 0.000 0.950 560 T HN 0.246 nan 8.240 nan 0.000 0.441 561 V N 4.352 124.268 119.914 0.003 0.000 2.667 561 V HA 0.674 4.790 4.120 -0.007 0.000 0.308 561 V C -0.090 176.004 176.094 -0.002 0.000 1.048 561 V CA -0.905 61.400 62.300 0.009 0.000 0.928 561 V CB 1.983 33.812 31.823 0.011 0.000 1.004 561 V HN 0.747 nan 8.190 nan 0.000 0.444 562 R N 1.535 122.035 120.500 0.000 0.000 2.740 562 R HA 0.771 5.107 4.340 -0.007 0.000 0.273 562 R C -0.508 175.799 176.300 0.013 0.000 0.998 562 R CA -0.754 55.343 56.100 -0.006 0.000 0.900 562 R CB 2.539 32.839 30.300 0.000 0.000 1.223 562 R HN 0.916 nan 8.270 nan 0.000 0.466 563 G N 0.877 109.682 108.800 0.008 0.000 2.619 563 G HA2 0.590 4.546 3.960 -0.007 0.000 0.296 563 G HA3 0.590 4.546 3.960 -0.007 0.000 0.296 563 G C -1.652 173.284 174.900 0.060 0.000 1.334 563 G CA -0.509 44.620 45.100 0.048 0.000 0.934 563 G HN 0.420 nan 8.290 nan 0.000 0.476 564 K N 0.376 120.837 120.400 0.101 0.000 2.523 564 K HA 0.618 4.934 4.320 -0.007 0.000 0.257 564 K C -1.591 175.070 176.600 0.102 0.000 0.932 564 K CA -0.804 55.539 56.287 0.092 0.000 0.812 564 K CB 2.051 34.593 32.500 0.069 0.000 1.326 564 K HN 0.376 nan 8.250 nan 0.000 0.433 565 I N 3.398 124.007 120.570 0.066 0.000 2.411 565 I HA 0.396 4.562 4.170 -0.007 0.000 0.284 565 I C -0.366 175.723 176.117 -0.046 0.000 1.012 565 I CA -0.785 60.489 61.300 -0.044 0.000 1.119 565 I CB 1.792 39.761 38.000 -0.051 0.000 1.261 565 I HN 0.684 nan 8.210 nan 0.000 0.448 566 A N 4.724 127.499 122.820 -0.076 0.000 2.306 566 A HA 0.517 4.833 4.320 -0.007 0.000 0.314 566 A C 0.503 178.071 177.584 -0.027 0.000 1.164 566 A CA -0.376 51.645 52.037 -0.026 0.000 0.822 566 A CB 0.560 19.545 19.000 -0.025 0.000 1.130 566 A HN 0.823 nan 8.150 nan 0.000 0.496 567 N N 0.164 118.891 118.700 0.044 0.000 2.608 567 N HA -0.158 4.578 4.740 -0.007 0.000 0.273 567 N C 0.135 175.670 175.510 0.042 0.000 1.133 567 N CA 0.831 53.937 53.050 0.093 0.000 0.726 567 N CB -1.003 37.552 38.487 0.113 0.000 0.890 567 N HN 0.969 nan 8.380 nan 0.000 0.548 568 L N 0.995 122.239 121.223 0.035 0.000 2.131 568 L HA 0.143 4.479 4.340 -0.007 0.000 0.210 568 L C 1.384 178.063 176.870 -0.318 0.000 1.092 568 L CA 1.827 56.555 54.840 -0.186 0.000 0.759 568 L CB -0.302 41.597 42.059 -0.267 0.000 0.903 568 L HN 0.410 nan 8.230 nan 0.000 0.435 569 F N -0.264 119.731 119.950 0.075 0.000 2.660 569 F HA 0.195 4.718 4.527 -0.007 0.000 0.302 569 F C 0.834 176.673 175.800 0.065 0.000 1.103 569 F CA -0.006 58.029 58.000 0.058 0.000 1.340 569 F CB -0.347 38.698 39.000 0.075 0.000 1.048 569 F HN 0.079 nan 8.300 nan 0.000 0.551 570 D N 1.304 121.801 120.400 0.161 0.000 2.708 570 D HA -0.250 4.386 4.640 -0.007 0.000 0.236 570 D C 0.168 176.567 176.300 0.165 0.000 1.146 570 D CA 0.422 54.498 54.000 0.127 0.000 0.662 570 D CB -0.736 40.120 40.800 0.092 0.000 1.059 570 D HN 0.030 nan 8.370 nan 0.000 0.428 571 K N 1.088 121.613 120.400 0.209 0.000 2.412 571 K HA 0.132 4.448 4.320 -0.007 0.000 0.281 571 K C -0.427 176.324 176.600 0.253 0.000 1.027 571 K CA -0.118 56.294 56.287 0.209 0.000 0.989 571 K CB 0.619 33.224 32.500 0.175 0.000 0.935 571 K HN 0.090 nan 8.250 nan 0.000 0.475 572 D N 3.911 124.428 120.400 0.196 0.000 2.316 572 D HA 0.168 4.804 4.640 -0.007 0.000 0.245 572 D C -0.987 175.453 176.300 0.234 0.000 1.171 572 D CA 0.076 54.173 54.000 0.160 0.000 0.856 572 D CB 0.241 41.090 40.800 0.083 0.000 1.090 572 D HN 0.512 nan 8.370 nan 0.000 0.476 573 Y N 0.086 120.388 120.300 0.004 0.000 2.656 573 Y HA 0.516 5.062 4.550 -0.007 0.000 0.334 573 Y C -1.549 174.344 175.900 -0.012 0.000 1.179 573 Y CA -1.074 57.024 58.100 -0.003 0.000 1.050 573 Y CB 1.051 39.509 38.460 -0.004 0.000 1.308 573 Y HN 0.096 nan 8.280 nan 0.000 0.456 574 E N 0.210 120.359 120.200 -0.084 0.000 2.317 574 E HA 0.338 4.684 4.350 -0.007 0.000 0.270 574 E C -0.519 176.104 176.600 0.038 0.000 0.885 574 E CA -0.564 55.749 56.400 -0.146 0.000 0.760 574 E CB 2.457 32.110 29.700 -0.079 0.000 1.227 574 E HN 0.807 nan 8.360 nan 0.000 0.434 575 T N -2.421 112.142 114.554 0.014 0.000 3.037 575 T HA 0.154 4.500 4.350 -0.007 0.000 0.252 575 T C 0.549 175.298 174.700 0.082 0.000 1.073 575 T CA 0.017 62.165 62.100 0.081 0.000 1.091 575 T CB 0.233 69.144 68.868 0.072 0.000 0.935 575 T HN 0.157 nan 8.240 nan 0.000 0.488 576 V N 2.065 122.026 119.914 0.078 0.000 2.444 576 V HA 0.373 4.489 4.120 -0.007 0.000 0.294 576 V C -0.828 175.414 176.094 0.247 0.000 1.022 576 V CA -1.691 60.697 62.300 0.146 0.000 0.850 576 V CB 1.014 32.859 31.823 0.036 0.000 0.992 576 V HN 0.461 nan 8.190 nan 0.000 0.426 577 Y N 4.237 124.620 120.300 0.138 0.000 2.805 577 Y HA 0.344 4.890 4.550 -0.007 0.000 0.331 577 Y C 1.349 177.316 175.900 0.110 0.000 1.241 577 Y CA 1.957 60.110 58.100 0.089 0.000 1.546 577 Y CB 0.452 38.924 38.460 0.020 0.000 1.248 577 Y HN 0.986 nan 8.280 nan 0.000 0.559 578 G N 3.697 112.136 108.800 -0.602 0.000 2.232 578 G HA2 -0.298 3.657 3.960 -0.007 0.000 0.226 578 G HA3 -0.298 3.657 3.960 -0.007 0.000 0.226 578 G C -0.567 174.054 174.900 -0.464 0.000 0.996 578 G CA -0.015 44.765 45.100 -0.534 0.000 0.626 578 G HN 0.616 nan 8.290 nan 0.000 0.509 579 Y N 1.845 122.036 120.300 -0.180 0.000 2.356 579 Y HA 0.596 5.142 4.550 -0.007 0.000 0.334 579 Y C 0.662 176.458 175.900 -0.174 0.000 0.958 579 Y CA -0.675 57.342 58.100 -0.138 0.000 1.196 579 Y CB 1.303 39.706 38.460 -0.095 0.000 1.137 579 Y HN 0.193 nan 8.280 nan 0.000 0.485 580 Q N 2.586 122.344 119.800 -0.070 0.000 2.332 580 Q HA 0.154 4.490 4.340 -0.007 0.000 0.263 580 Q C 0.189 176.106 176.000 -0.139 0.000 0.979 580 Q CA -0.077 55.651 55.803 -0.125 0.000 0.885 580 Q CB 0.980 29.653 28.738 -0.108 0.000 1.218 580 Q HN 0.823 nan 8.270 nan 0.000 0.405 581 T N -0.390 114.008 114.554 -0.259 0.000 2.849 581 T HA 0.475 4.821 4.350 -0.007 0.000 0.276 581 T C 1.083 175.684 174.700 -0.165 0.000 0.971 581 T CA -0.203 61.731 62.100 -0.276 0.000 0.949 581 T CB 0.948 69.477 68.868 -0.565 0.000 1.093 581 T HN 0.613 nan 8.240 nan 0.000 0.545 582 A N 0.224 122.979 122.820 -0.108 0.000 1.898 582 A HA 0.489 4.805 4.320 -0.007 0.000 0.216 582 A C 1.627 179.200 177.584 -0.019 0.000 1.181 582 A CA 1.296 53.306 52.037 -0.046 0.000 0.620 582 A CB -1.644 17.339 19.000 -0.028 0.000 0.819 582 A HN 2.224 nan 8.150 nan 0.000 0.442 583 G N -1.467 107.337 108.800 0.007 0.000 2.660 583 G HA2 -0.123 3.833 3.960 -0.007 0.000 0.247 583 G HA3 -0.123 3.833 3.960 -0.007 0.000 0.247 583 G C -0.072 174.838 174.900 0.016 0.000 1.328 583 G CA -0.133 44.990 45.100 0.038 0.000 0.884 583 G HN 0.911 nan 8.290 nan 0.000 0.531 584 R N 1.059 121.554 120.500 -0.008 0.000 2.421 584 R HA 0.361 4.697 4.340 -0.007 0.000 0.305 584 R C -0.076 176.114 176.300 -0.182 0.000 1.039 584 R CA 0.801 56.834 56.100 -0.111 0.000 1.003 584 R CB -0.114 30.096 30.300 -0.149 0.000 0.959 584 R HN 0.574 nan 8.270 nan 0.000 0.427 585 E N 3.671 123.736 120.200 -0.225 0.000 2.256 585 E HA 0.287 4.633 4.350 -0.007 0.000 0.267 585 E C -1.500 174.940 176.600 -0.266 0.000 0.892 585 E CA -0.776 55.522 56.400 -0.169 0.000 0.775 585 E CB 1.691 31.360 29.700 -0.052 0.000 1.207 585 E HN 0.463 nan 8.360 nan 0.000 0.420 586 Y N 0.183 120.531 120.300 0.079 0.000 2.429 586 Y HA 0.536 5.082 4.550 -0.007 0.000 0.342 586 Y C -0.027 175.960 175.900 0.145 0.000 1.004 586 Y CA -0.706 57.459 58.100 0.109 0.000 1.075 586 Y CB 2.535 41.080 38.460 0.141 0.000 1.214 586 Y HN 0.349 nan 8.280 nan 0.000 0.455 587 T N 4.787 119.512 114.554 0.286 0.000 2.912 587 T HA 0.493 4.839 4.350 -0.007 0.000 0.299 587 T C -1.866 172.975 174.700 0.234 0.000 1.052 587 T CA -0.658 61.605 62.100 0.272 0.000 0.996 587 T CB 1.494 70.434 68.868 0.120 0.000 1.070 587 T HN 0.397 nan 8.240 nan 0.000 0.465 588 L N 3.431 124.800 121.223 0.244 0.000 2.409 588 L HA 0.864 5.200 4.340 -0.007 0.000 0.272 588 L C -0.744 176.185 176.870 0.099 0.000 0.980 588 L CA -0.255 54.638 54.840 0.088 0.000 0.826 588 L CB 1.510 43.520 42.059 -0.081 0.000 1.268 588 L HN 0.866 nan 8.230 nan 0.000 0.407 589 S N 3.399 119.140 115.700 0.070 0.000 2.607 589 S HA 0.991 5.456 4.470 -0.007 0.000 0.273 589 S C -0.785 173.843 174.600 0.047 0.000 1.148 589 S CA 0.086 58.340 58.200 0.090 0.000 0.833 589 S CB 2.132 65.410 63.200 0.130 0.000 1.130 589 S HN 1.109 nan 8.310 nan 0.000 0.470 590 G N 0.295 109.129 108.800 0.055 0.000 2.690 590 G HA2 0.674 4.630 3.960 -0.007 0.000 0.291 590 G HA3 0.674 4.630 3.960 -0.007 0.000 0.291 590 G C -1.603 173.335 174.900 0.062 0.000 1.403 590 G CA -0.725 44.402 45.100 0.045 0.000 0.864 590 G HN 1.037 nan 8.290 nan 0.000 0.480 591 S N -0.679 115.059 115.700 0.063 0.000 2.619 591 S HA 0.496 4.962 4.470 -0.007 0.000 0.280 591 S C -1.858 172.806 174.600 0.108 0.000 1.150 591 S CA -0.516 57.731 58.200 0.078 0.000 0.978 591 S CB 1.642 64.867 63.200 0.041 0.000 1.041 591 S HN 0.671 nan 8.310 nan 0.000 0.485 592 Y N 2.281 122.582 120.300 0.002 0.000 2.331 592 Y HA 0.562 5.107 4.550 -0.007 0.000 0.334 592 Y C -0.532 175.394 175.900 0.044 0.000 0.960 592 Y CA -0.218 57.871 58.100 -0.017 0.000 1.130 592 Y CB 1.191 39.589 38.460 -0.104 0.000 1.164 592 Y HN 0.613 nan 8.280 nan 0.000 0.458 593 T N 7.782 122.216 114.554 -0.201 0.000 2.823 593 T HA 0.680 5.026 4.350 -0.007 0.000 0.279 593 T C -1.205 173.443 174.700 -0.088 0.000 0.998 593 T CA -0.355 61.750 62.100 0.009 0.000 0.994 593 T CB 0.956 69.808 68.868 -0.027 0.000 0.960 593 T HN 0.510 nan 8.240 nan 0.000 0.448 594 F N 0.000 119.793 119.950 -0.262 0.000 2.286 594 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 594 F CA 0.000 57.803 58.000 -0.328 0.000 1.383 594 F CB 0.000 38.862 39.000 -0.230 0.000 1.145 594 F HN 0.000 nan 8.300 nan 0.000 0.574