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 3ozx_1_A DATA FIRST_RESID 76 DATA SEQUENCE EGEVIHRYKV NGFKLFGLPT PKNNTILGVL GKNGVGKTTV LKILAGEIIP DATA SEQUENCE NFGDPNSKVG KDEVLKRFRG KEIYNYFKEL YSNELKIVHK IQYVEYASKF DATA SEQUENCE LKGTVNEILT KIDERGKKDE VKELLNMTNL WNKDANILSG GGLQRLLVAA DATA SEQUENCE SLLREADVYI FDQPSSYLDV RERMNMAKAI RELLKNKYVI VVDHDLIVLD DATA SEQUENCE YLTDLIHIIY GESSVYGRVS KSYAARVGIN NFLKGYLPAE NMKIRPDEIK DATA SEQUENCE FMLKXXXXXX XXXXLKTKMK WTKIIKKLGD FQLVVDNGEA KEGEIIGILG DATA SEQUENCE PNGIGKTTFA RILVGEITAD EGSVTPEKQI LSYKPQRIFP NYDGTVQQYL DATA SEQUENCE ENASKDALST SSWFFEEVTK RLNLHRLLES NVNDLSGGEL QKLYIAATLA DATA SEQUENCE KEADLYVLDQ PSSYLDVEER YIVAKAIKRV TRERKAVTFI IDHDLSIHDY DATA SEQUENCE IADRIIVFKG EPEKAGLATS PVTLKTGMNE FLRELEVTFR RDAETGRPRV DATA SEQUENCE NKIGSYLDRV QKERGDYYSM VLST 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 76 E HA 0.000 nan 4.350 nan 0.000 0.291 76 E C 0.000 176.461 176.600 -0.231 0.000 1.382 76 E CA 0.000 56.313 56.400 -0.144 0.000 0.976 76 E CB 0.000 29.617 29.700 -0.138 0.000 0.812 77 G N 1.343 110.119 108.800 -0.039 0.000 2.483 77 G HA2 -0.069 3.867 3.960 -0.040 0.000 0.521 77 G HA3 -0.069 3.867 3.960 -0.040 0.000 0.521 77 G C -1.191 173.861 174.900 0.253 0.000 1.278 77 G CA -0.710 44.408 45.100 0.029 0.000 0.965 77 G HN 0.533 nan 8.290 nan 0.000 0.504 78 E N -0.107 120.279 120.200 0.309 0.000 2.046 78 E HA 0.464 4.790 4.350 -0.040 0.000 0.279 78 E C 0.203 176.981 176.600 0.297 0.000 0.989 78 E CA -0.500 56.068 56.400 0.280 0.000 0.798 78 E CB 1.153 30.987 29.700 0.223 0.000 1.086 78 E HN 0.456 nan 8.360 nan 0.000 0.399 79 V N 6.802 126.773 119.914 0.094 0.000 2.521 79 V HA -0.033 4.063 4.120 -0.040 0.000 0.286 79 V C 1.584 177.622 176.094 -0.093 0.000 1.034 79 V CA -0.103 62.048 62.300 -0.249 0.000 1.045 79 V CB 0.793 32.388 31.823 -0.380 0.000 0.974 79 V HN 0.771 nan 8.190 nan 0.000 0.480 80 I N 3.051 123.527 120.570 -0.157 0.000 2.480 80 I HA 0.092 4.238 4.170 -0.040 0.000 0.251 80 I C 0.772 176.715 176.117 -0.290 0.000 1.124 80 I CA 1.347 62.539 61.300 -0.180 0.000 1.444 80 I CB -0.629 37.337 38.000 -0.056 0.000 1.098 80 I HN 0.779 nan 8.210 nan 0.000 0.428 81 H N -0.420 118.427 119.070 -0.372 0.000 3.094 81 H HA 0.530 5.060 4.556 -0.043 0.000 0.346 81 H C -0.811 174.289 175.328 -0.380 0.000 1.238 81 H CA -0.801 55.020 56.048 -0.378 0.000 1.209 81 H CB 1.662 31.201 29.762 -0.372 0.000 1.911 81 H HN -0.078 nan 8.280 nan 0.000 0.540 82 R N 3.935 123.975 120.500 -0.765 0.000 2.533 82 R HA 0.186 4.502 4.340 -0.040 0.000 0.288 82 R C -0.475 175.527 176.300 -0.496 0.000 1.039 82 R CA -0.434 55.380 56.100 -0.477 0.000 0.909 82 R CB 0.693 30.802 30.300 -0.318 0.000 1.195 82 R HN 0.629 nan 8.270 nan 0.000 0.438 83 Y N 2.461 122.721 120.300 -0.066 0.000 2.337 83 Y HA 0.021 4.546 4.550 -0.042 0.000 0.293 83 Y C 0.537 176.418 175.900 -0.030 0.000 1.123 83 Y CA 1.019 59.117 58.100 -0.004 0.000 1.201 83 Y CB 0.392 38.918 38.460 0.109 0.000 1.011 83 Y HN 0.402 nan 8.280 nan 0.000 0.545 84 K N -1.990 118.487 120.400 0.129 0.000 2.579 84 K HA 0.477 4.773 4.320 -0.040 0.000 0.284 84 K C -1.268 175.347 176.600 0.024 0.000 0.990 84 K CA -0.990 55.335 56.287 0.062 0.000 0.880 84 K CB 1.526 34.075 32.500 0.080 0.000 1.488 84 K HN -0.330 nan 8.250 nan 0.000 0.425 85 V N 2.502 122.420 119.914 0.007 0.000 2.644 85 V HA -0.108 3.988 4.120 -0.040 0.000 0.305 85 V C 0.950 177.053 176.094 0.015 0.000 1.053 85 V CA 1.211 63.510 62.300 -0.002 0.000 1.186 85 V CB -0.238 31.584 31.823 -0.002 0.000 0.895 85 V HN 1.068 nan 8.190 nan 0.000 0.490 86 N N 2.043 120.749 118.700 0.010 0.000 2.778 86 N HA -0.157 4.559 4.740 -0.040 0.000 0.249 86 N C 0.410 175.951 175.510 0.052 0.000 1.069 86 N CA 1.309 54.374 53.050 0.026 0.000 0.831 86 N CB -0.949 37.554 38.487 0.028 0.000 1.142 86 N HN 1.037 nan 8.380 nan 0.000 0.573 87 G N -1.023 107.816 108.800 0.064 0.000 2.568 87 G HA2 0.437 4.373 3.960 -0.040 0.000 0.293 87 G HA3 0.437 4.373 3.960 -0.040 0.000 0.293 87 G C -0.421 174.572 174.900 0.155 0.000 1.347 87 G CA -0.488 44.689 45.100 0.130 0.000 1.039 87 G HN 0.292 nan 8.290 nan 0.000 0.523 88 F N 1.231 121.251 119.950 0.116 0.000 2.607 88 F HA 0.309 4.811 4.527 -0.042 0.000 0.374 88 F C 0.805 176.639 175.800 0.056 0.000 1.104 88 F CA -0.091 57.985 58.000 0.125 0.000 1.296 88 F CB 0.532 39.645 39.000 0.188 0.000 1.085 88 F HN 0.348 nan 8.300 nan 0.000 0.584 89 K N 6.686 126.464 120.400 -1.038 0.000 2.371 89 K HA 0.653 4.949 4.320 -0.040 0.000 0.251 89 K C -2.009 173.842 176.600 -1.248 0.000 0.934 89 K CA -1.208 54.527 56.287 -0.920 0.000 0.798 89 K CB 2.394 34.511 32.500 -0.639 0.000 1.204 89 K HN 0.626 nan 8.250 nan 0.000 0.427 90 L N 2.438 123.189 121.223 -0.785 0.000 2.322 90 L HA 0.545 4.861 4.340 -0.040 0.000 0.281 90 L C -1.725 174.891 176.870 -0.424 0.000 1.014 90 L CA -0.386 54.215 54.840 -0.398 0.000 0.815 90 L CB 0.824 42.865 42.059 -0.029 0.000 1.247 90 L HN 0.631 nan 8.230 nan 0.000 0.421 91 F N 4.185 124.112 119.950 -0.039 0.000 2.444 91 F HA 0.765 5.269 4.527 -0.037 0.000 0.342 91 F C 0.958 176.774 175.800 0.027 0.000 1.121 91 F CA 0.054 58.051 58.000 -0.005 0.000 0.997 91 F CB 1.572 40.563 39.000 -0.015 0.000 1.130 91 F HN 0.832 nan 8.300 nan 0.000 0.454 92 G N 2.671 111.596 108.800 0.208 0.000 2.758 92 G HA2 -0.073 3.863 3.960 -0.040 0.000 0.686 92 G HA3 -0.073 3.863 3.960 -0.040 0.000 0.686 92 G C -1.759 173.190 174.900 0.082 0.000 1.389 92 G CA -1.109 44.079 45.100 0.147 0.000 0.845 92 G HN 0.724 nan 8.290 nan 0.000 0.572 93 L N 1.410 122.650 121.223 0.028 0.000 2.445 93 L HA 0.577 4.893 4.340 -0.040 0.000 0.262 93 L C -2.084 174.699 176.870 -0.145 0.000 0.974 93 L CA -1.981 52.837 54.840 -0.037 0.000 0.822 93 L CB 2.901 44.963 42.059 0.005 0.000 1.339 93 L HN 0.580 nan 8.230 nan 0.000 0.409 94 P HA 0.172 nan 4.420 nan 0.000 0.280 94 P C -0.757 176.339 177.300 -0.339 0.000 1.244 94 P CA -0.276 62.488 63.100 -0.560 0.000 0.784 94 P CB 0.885 32.033 31.700 -0.920 0.000 0.913 95 T N 5.229 119.647 114.554 -0.225 0.000 2.761 95 T HA 0.292 4.618 4.350 -0.040 0.000 0.296 95 T C -2.127 172.442 174.700 -0.218 0.000 0.934 95 T CA -0.983 60.990 62.100 -0.212 0.000 1.091 95 T CB -0.158 68.661 68.868 -0.081 0.000 0.896 95 T HN 0.323 nan 8.240 nan 0.000 0.515 96 P HA 0.206 nan 4.420 nan 0.000 0.269 96 P C -0.360 176.994 177.300 0.089 0.000 1.215 96 P CA -0.324 62.641 63.100 -0.224 0.000 0.780 96 P CB 0.536 31.867 31.700 -0.614 0.000 0.898 97 K N 1.986 122.480 120.400 0.157 0.000 2.427 97 K HA 0.339 4.636 4.320 -0.040 0.000 0.252 97 K C -0.331 176.118 176.600 -0.251 0.000 0.931 97 K CA -0.852 55.454 56.287 0.032 0.000 0.793 97 K CB 1.838 34.336 32.500 -0.004 0.000 1.211 97 K HN 0.315 nan 8.250 nan 0.000 0.426 98 N N 2.014 120.373 118.700 -0.570 0.000 2.444 98 N HA 0.015 4.731 4.740 -0.040 0.000 0.255 98 N C -0.062 175.228 175.510 -0.367 0.000 1.255 98 N CA 0.608 53.132 53.050 -0.878 0.000 0.933 98 N CB 0.255 38.288 38.487 -0.756 0.000 1.143 98 N HN 0.511 nan 8.380 nan 0.000 0.453 99 N N -0.219 118.313 118.700 -0.280 0.000 2.708 99 N HA -0.185 4.531 4.740 -0.040 0.000 0.249 99 N C -0.982 174.470 175.510 -0.096 0.000 1.097 99 N CA 0.999 53.968 53.050 -0.134 0.000 0.710 99 N CB -1.628 36.797 38.487 -0.103 0.000 1.032 99 N HN 0.506 nan 8.380 nan 0.000 0.551 100 T N 0.317 114.818 114.554 -0.089 0.000 2.916 100 T HA 0.629 4.955 4.350 -0.040 0.000 0.305 100 T C 0.323 175.019 174.700 -0.006 0.000 1.119 100 T CA -0.587 61.484 62.100 -0.048 0.000 1.008 100 T CB 2.176 71.016 68.868 -0.047 0.000 1.129 100 T HN 0.063 nan 8.240 nan 0.000 0.480 101 I N 2.873 123.442 120.570 -0.002 0.000 2.330 101 I HA 0.434 4.580 4.170 -0.040 0.000 0.289 101 I C -0.625 175.508 176.117 0.026 0.000 1.001 101 I CA -0.750 60.563 61.300 0.022 0.000 1.193 101 I CB 1.383 39.385 38.000 0.005 0.000 1.345 101 I HN 0.339 nan 8.210 nan 0.000 0.461 102 L N 6.327 127.580 121.223 0.051 0.000 2.287 102 L HA 0.706 5.022 4.340 -0.040 0.000 0.287 102 L C 0.287 177.197 176.870 0.067 0.000 1.022 102 L CA -0.213 54.667 54.840 0.067 0.000 0.814 102 L CB 1.191 43.296 42.059 0.077 0.000 1.217 102 L HN 0.665 nan 8.230 nan 0.000 0.420 103 G N 4.202 113.040 108.800 0.064 0.000 2.389 103 G HA2 0.568 4.504 3.960 -0.040 0.000 0.317 103 G HA3 0.568 4.504 3.960 -0.040 0.000 0.317 103 G C -1.287 173.653 174.900 0.067 0.000 1.137 103 G CA -0.395 44.729 45.100 0.040 0.000 0.870 103 G HN 0.435 nan 8.290 nan 0.000 0.496 104 V N 2.302 122.232 119.914 0.026 0.000 2.487 104 V HA 0.591 4.688 4.120 -0.040 0.000 0.298 104 V C -0.607 175.464 176.094 -0.038 0.000 1.028 104 V CA -0.705 61.612 62.300 0.029 0.000 0.860 104 V CB 1.361 33.190 31.823 0.010 0.000 0.991 104 V HN 0.721 nan 8.190 nan 0.000 0.427 105 L N 4.229 125.436 121.223 -0.027 0.000 2.431 105 L HA 1.079 5.395 4.340 -0.040 0.000 0.266 105 L C -0.156 176.692 176.870 -0.037 0.000 0.978 105 L CA 0.429 55.196 54.840 -0.121 0.000 0.822 105 L CB 2.068 43.994 42.059 -0.221 0.000 1.310 105 L HN 0.881 nan 8.230 nan 0.000 0.409 106 G N 3.068 111.852 108.800 -0.028 0.000 2.325 106 G HA2 0.238 4.174 3.960 -0.040 0.000 0.297 106 G HA3 0.238 4.174 3.960 -0.040 0.000 0.297 106 G C -1.838 173.180 174.900 0.196 0.000 1.448 106 G CA -0.577 44.599 45.100 0.127 0.000 0.838 106 G HN 0.835 nan 8.290 nan 0.000 0.579 107 K N 0.282 120.822 120.400 0.234 0.000 2.286 107 K HA 0.208 4.504 4.320 -0.040 0.000 0.256 107 K C -0.072 176.634 176.600 0.178 0.000 0.999 107 K CA -0.352 56.061 56.287 0.210 0.000 0.908 107 K CB 0.379 32.974 32.500 0.158 0.000 0.981 107 K HN 0.322 nan 8.250 nan 0.000 0.500 108 N N -0.166 118.615 118.700 0.136 0.000 2.415 108 N HA 0.127 4.843 4.740 -0.040 0.000 0.248 108 N C 0.931 176.461 175.510 0.034 0.000 1.271 108 N CA 1.118 54.222 53.050 0.089 0.000 0.913 108 N CB 0.537 39.054 38.487 0.050 0.000 1.129 108 N HN 0.918 nan 8.380 nan 0.000 0.444 109 G N -1.288 107.502 108.800 -0.016 0.000 2.179 109 G HA2 -0.270 3.666 3.960 -0.040 0.000 0.260 109 G HA3 -0.270 3.666 3.960 -0.040 0.000 0.260 109 G C 0.550 175.370 174.900 -0.132 0.000 0.977 109 G CA 0.544 45.590 45.100 -0.091 0.000 0.641 109 G HN 0.738 nan 8.290 nan 0.000 0.533 110 V N -2.678 117.211 119.914 -0.042 0.000 3.542 110 V HA 0.665 4.761 4.120 -0.040 0.000 0.296 110 V C 1.620 177.818 176.094 0.173 0.000 1.364 110 V CA 1.169 63.534 62.300 0.108 0.000 1.118 110 V CB 0.067 31.953 31.823 0.106 0.000 0.972 110 V HN 2.165 nan 8.190 nan 0.000 0.430 111 G N 0.742 109.491 108.800 -0.085 0.000 2.154 111 G HA2 -0.221 3.715 3.960 -0.040 0.000 0.186 111 G HA3 -0.221 3.715 3.960 -0.040 0.000 0.186 111 G C 0.631 175.577 174.900 0.078 0.000 1.000 111 G CA 0.317 45.448 45.100 0.053 0.000 0.664 111 G HN 0.487 nan 8.290 nan 0.000 0.513 112 K N -0.215 120.210 120.400 0.042 0.000 2.002 112 K HA -0.047 4.249 4.320 -0.040 0.000 0.209 112 K C 2.517 179.134 176.600 0.028 0.000 1.048 112 K CA 1.834 58.140 56.287 0.033 0.000 0.930 112 K CB -0.340 32.166 32.500 0.011 0.000 0.714 112 K HN 0.287 nan 8.250 nan 0.000 0.438 113 T N 0.939 115.515 114.554 0.038 0.000 2.788 113 T HA -0.112 4.214 4.350 -0.040 0.000 0.268 113 T C 1.927 176.676 174.700 0.081 0.000 1.044 113 T CA 1.689 63.829 62.100 0.067 0.000 1.139 113 T CB -0.360 68.569 68.868 0.102 0.000 0.867 113 T HN 0.281 nan 8.240 nan 0.000 0.454 114 T N 1.921 116.535 114.554 0.099 0.000 2.665 114 T HA -0.119 4.207 4.350 -0.040 0.000 0.268 114 T C 2.133 176.859 174.700 0.043 0.000 1.035 114 T CA 1.111 63.283 62.100 0.120 0.000 1.151 114 T CB -0.661 68.326 68.868 0.197 0.000 0.862 114 T HN 0.141 nan 8.240 nan 0.000 0.438 115 V N 1.128 121.066 119.914 0.041 0.000 2.332 115 V HA -0.132 3.964 4.120 -0.040 0.000 0.248 115 V C 2.443 178.518 176.094 -0.031 0.000 1.055 115 V CA 1.368 63.673 62.300 0.008 0.000 1.038 115 V CB -0.571 31.253 31.823 0.001 0.000 0.651 115 V HN 0.318 nan 8.190 nan 0.000 0.450 116 L N -0.440 120.752 121.223 -0.051 0.000 2.093 116 L HA -0.116 4.200 4.340 -0.040 0.000 0.208 116 L C 2.309 179.083 176.870 -0.160 0.000 1.085 116 L CA 1.767 56.524 54.840 -0.137 0.000 0.755 116 L CB -0.963 40.996 42.059 -0.167 0.000 0.904 116 L HN 0.289 nan 8.230 nan 0.000 0.435 117 K N -0.728 119.637 120.400 -0.057 0.000 2.103 117 K HA -0.052 4.244 4.320 -0.040 0.000 0.204 117 K C 2.112 178.723 176.600 0.017 0.000 1.052 117 K CA 0.942 57.228 56.287 -0.001 0.000 0.945 117 K CB -0.124 32.424 32.500 0.079 0.000 0.722 117 K HN 0.212 nan 8.250 nan 0.000 0.443 118 I N 1.390 121.968 120.570 0.014 0.000 2.127 118 I HA -0.336 3.810 4.170 -0.040 0.000 0.241 118 I C 2.149 178.377 176.117 0.186 0.000 1.075 118 I CA 1.435 62.794 61.300 0.098 0.000 1.334 118 I CB -0.306 37.737 38.000 0.071 0.000 1.040 118 I HN 0.127 nan 8.210 nan 0.000 0.405 119 L N 0.347 121.605 121.223 0.058 0.000 2.131 119 L HA -0.190 4.126 4.340 -0.040 0.000 0.210 119 L C 2.590 179.462 176.870 0.003 0.000 1.092 119 L CA 1.203 56.028 54.840 -0.025 0.000 0.759 119 L CB -0.683 41.267 42.059 -0.182 0.000 0.903 119 L HN 0.265 nan 8.230 nan 0.000 0.435 120 A N -0.538 122.257 122.820 -0.042 0.000 2.167 120 A HA 0.232 4.528 4.320 -0.040 0.000 0.214 120 A C 1.828 179.424 177.584 0.020 0.000 1.151 120 A CA 0.822 52.829 52.037 -0.051 0.000 0.735 120 A CB -0.405 18.521 19.000 -0.124 0.000 0.802 120 A HN 0.529 nan 8.150 nan 0.000 0.467 121 G N -0.698 108.159 108.800 0.096 0.000 2.143 121 G HA2 -0.295 3.641 3.960 -0.040 0.000 0.249 121 G HA3 -0.295 3.641 3.960 -0.040 0.000 0.249 121 G C 0.526 175.509 174.900 0.139 0.000 0.981 121 G CA 0.743 45.957 45.100 0.191 0.000 0.665 121 G HN 0.601 nan 8.290 nan 0.000 0.528 122 E N -0.726 119.534 120.200 0.100 0.000 2.170 122 E HA 0.255 4.581 4.350 -0.040 0.000 0.191 122 E C 1.078 177.716 176.600 0.065 0.000 0.981 122 E CA 0.537 56.986 56.400 0.083 0.000 0.830 122 E CB 0.447 30.209 29.700 0.103 0.000 0.775 122 E HN 0.633 nan 8.360 nan 0.000 0.470 123 I N 1.961 122.561 120.570 0.049 0.000 2.433 123 I HA 0.180 4.326 4.170 -0.040 0.000 0.292 123 I C -0.613 175.497 176.117 -0.013 0.000 1.001 123 I CA -0.946 60.344 61.300 -0.017 0.000 1.119 123 I CB 1.844 39.766 38.000 -0.129 0.000 1.289 123 I HN -0.068 nan 8.210 nan 0.000 0.438 124 I N 7.703 128.260 120.570 -0.021 0.000 2.312 124 I HA 0.282 4.428 4.170 -0.040 0.000 0.291 124 I C -2.140 173.929 176.117 -0.079 0.000 1.031 124 I CA -2.739 58.552 61.300 -0.016 0.000 1.293 124 I CB 0.235 38.201 38.000 -0.057 0.000 1.403 124 I HN 0.141 nan 8.210 nan 0.000 0.484 125 P HA 0.020 nan 4.420 nan 0.000 0.264 125 P C 0.337 177.481 177.300 -0.259 0.000 1.183 125 P CA 0.217 63.135 63.100 -0.303 0.000 0.763 125 P CB 0.329 31.596 31.700 -0.721 0.000 0.807 126 N N 2.523 121.215 118.700 -0.014 0.000 2.230 126 N HA 0.019 4.735 4.740 -0.040 0.000 0.202 126 N C -0.035 175.433 175.510 -0.069 0.000 1.119 126 N CA -0.400 52.590 53.050 -0.101 0.000 0.851 126 N CB -0.657 37.729 38.487 -0.168 0.000 0.990 126 N HN 0.210 nan 8.380 nan 0.000 0.497 127 F N 0.022 119.914 119.950 -0.097 0.000 3.093 127 F HA -0.144 4.355 4.527 -0.047 0.000 0.287 127 F C 1.587 177.297 175.800 -0.150 0.000 0.882 127 F CA 0.839 58.770 58.000 -0.116 0.000 1.063 127 F CB -1.688 37.241 39.000 -0.118 0.000 1.097 127 F HN 0.429 nan 8.300 nan 0.000 0.604 128 G N -0.759 107.947 108.800 -0.156 0.000 2.176 128 G HA2 -0.297 3.639 3.960 -0.040 0.000 0.253 128 G HA3 -0.297 3.639 3.960 -0.040 0.000 0.253 128 G C -0.110 174.703 174.900 -0.145 0.000 0.979 128 G CA 0.139 45.128 45.100 -0.185 0.000 0.641 128 G HN 0.624 nan 8.290 nan 0.000 0.530 129 D N 0.965 121.301 120.400 -0.107 0.000 2.485 129 D HA 0.475 5.091 4.640 -0.040 0.000 0.229 129 D C -0.540 175.700 176.300 -0.101 0.000 1.101 129 D CA -2.035 51.918 54.000 -0.078 0.000 0.906 129 D CB 1.307 42.088 40.800 -0.032 0.000 1.019 129 D HN 0.174 nan 8.370 nan 0.000 0.516 130 P HA -0.057 nan 4.420 nan 0.000 0.226 130 P C 0.506 177.781 177.300 -0.041 0.000 1.153 130 P CA 0.661 63.703 63.100 -0.097 0.000 0.777 130 P CB 0.370 32.026 31.700 -0.073 0.000 0.794 131 N N -0.540 118.140 118.700 -0.033 0.000 2.188 131 N HA -0.050 4.666 4.740 -0.040 0.000 0.184 131 N C 0.467 175.968 175.510 -0.015 0.000 1.018 131 N CA 0.573 53.612 53.050 -0.018 0.000 0.858 131 N CB -0.279 38.198 38.487 -0.017 0.000 0.989 131 N HN 0.013 nan 8.380 nan 0.000 0.426 132 S N 0.505 116.194 115.700 -0.019 0.000 2.562 132 S HA 0.214 4.660 4.470 -0.040 0.000 0.275 132 S C 0.071 174.666 174.600 -0.007 0.000 1.281 132 S CA -0.560 57.633 58.200 -0.013 0.000 1.045 132 S CB 1.499 64.692 63.200 -0.011 0.000 0.962 132 S HN 0.079 nan 8.310 nan 0.000 0.503 133 K N 3.066 123.462 120.400 -0.007 0.000 2.231 133 K HA 0.251 4.547 4.320 -0.040 0.000 0.275 133 K C -0.457 176.137 176.600 -0.010 0.000 1.105 133 K CA -0.448 55.835 56.287 -0.007 0.000 0.931 133 K CB -0.218 32.276 32.500 -0.011 0.000 1.296 133 K HN 0.494 nan 8.250 nan 0.000 0.446 134 V N 1.865 121.780 119.914 0.002 0.000 2.572 134 V HA 0.450 4.546 4.120 -0.040 0.000 0.291 134 V C 0.846 176.920 176.094 -0.033 0.000 1.039 134 V CA -0.597 61.707 62.300 0.008 0.000 1.055 134 V CB 0.672 32.537 31.823 0.071 0.000 0.969 134 V HN 0.642 nan 8.190 nan 0.000 0.482 135 G N 3.263 112.032 108.800 -0.051 0.000 2.547 135 G HA2 0.373 4.309 3.960 -0.040 0.000 0.291 135 G HA3 0.373 4.309 3.960 -0.040 0.000 0.291 135 G C 0.403 175.215 174.900 -0.147 0.000 1.211 135 G CA -0.711 44.332 45.100 -0.095 0.000 0.950 135 G HN 0.808 nan 8.290 nan 0.000 0.504 136 K N -0.143 120.103 120.400 -0.257 0.000 2.032 136 K HA -0.148 4.148 4.320 -0.040 0.000 0.209 136 K C 2.317 178.859 176.600 -0.096 0.000 1.048 136 K CA 1.844 57.902 56.287 -0.383 0.000 0.927 136 K CB -0.075 32.069 32.500 -0.593 0.000 0.712 136 K HN 0.695 nan 8.250 nan 0.000 0.441 137 D N 1.330 121.698 120.400 -0.054 0.000 2.133 137 D HA -0.259 4.357 4.640 -0.040 0.000 0.192 137 D C 1.454 177.752 176.300 -0.003 0.000 1.001 137 D CA 1.667 55.669 54.000 0.003 0.000 0.844 137 D CB -0.413 40.383 40.800 -0.005 0.000 0.944 137 D HN 0.314 nan 8.370 nan 0.000 0.447 138 E N 0.134 120.309 120.200 -0.042 0.000 2.077 138 E HA -0.085 4.241 4.350 -0.040 0.000 0.193 138 E C 2.449 178.974 176.600 -0.125 0.000 0.989 138 E CA 0.875 57.226 56.400 -0.082 0.000 0.800 138 E CB 0.007 29.659 29.700 -0.080 0.000 0.746 138 E HN 0.146 nan 8.360 nan 0.000 0.452 139 V N 1.145 121.030 119.914 -0.048 0.000 2.295 139 V HA -0.265 3.831 4.120 -0.040 0.000 0.246 139 V C 2.219 178.213 176.094 -0.167 0.000 1.049 139 V CA 1.539 63.790 62.300 -0.081 0.000 1.024 139 V CB -0.423 31.416 31.823 0.028 0.000 0.648 139 V HN 0.282 nan 8.190 nan 0.000 0.447 140 L N -0.497 120.764 121.223 0.064 0.000 2.046 140 L HA -0.188 4.128 4.340 -0.040 0.000 0.208 140 L C 2.614 179.640 176.870 0.260 0.000 1.077 140 L CA 1.624 56.593 54.840 0.216 0.000 0.747 140 L CB -0.684 41.505 42.059 0.217 0.000 0.896 140 L HN 0.301 nan 8.230 nan 0.000 0.432 141 K N -0.033 120.419 120.400 0.085 0.000 2.097 141 K HA -0.169 4.127 4.320 -0.040 0.000 0.206 141 K C 2.269 178.849 176.600 -0.034 0.000 1.049 141 K CA 1.171 57.477 56.287 0.032 0.000 0.933 141 K CB -0.139 32.341 32.500 -0.032 0.000 0.717 141 K HN 0.138 nan 8.250 nan 0.000 0.442 142 R N 0.005 120.390 120.500 -0.191 0.000 2.115 142 R HA -0.021 4.295 4.340 -0.040 0.000 0.226 142 R C 1.717 178.011 176.300 -0.011 0.000 1.100 142 R CA 1.035 56.943 56.100 -0.320 0.000 0.980 142 R CB -0.141 29.602 30.300 -0.928 0.000 0.875 142 R HN 0.101 nan 8.270 nan 0.000 0.445 143 F N 0.339 120.357 119.950 0.115 0.000 2.789 143 F HA 0.212 4.716 4.527 -0.038 0.000 0.300 143 F C 0.849 176.789 175.800 0.232 0.000 1.132 143 F CA -0.369 57.757 58.000 0.210 0.000 1.404 143 F CB -0.451 38.711 39.000 0.271 0.000 1.114 143 F HN -0.140 nan 8.300 nan 0.000 0.584 144 R N 0.083 120.768 120.500 0.307 0.000 2.522 144 R HA 0.345 4.661 4.340 -0.040 0.000 0.284 144 R C 1.310 177.583 176.300 -0.044 0.000 1.032 144 R CA 1.182 57.257 56.100 -0.041 0.000 1.049 144 R CB 0.052 30.270 30.300 -0.136 0.000 0.956 144 R HN 0.462 nan 8.270 nan 0.000 0.422 145 G N 3.132 111.852 108.800 -0.133 0.000 2.317 145 G HA2 -0.217 3.719 3.960 -0.040 0.000 0.227 145 G HA3 -0.217 3.719 3.960 -0.040 0.000 0.227 145 G C -0.324 174.589 174.900 0.022 0.000 1.042 145 G CA -0.074 44.996 45.100 -0.050 0.000 0.623 145 G HN 0.512 nan 8.290 nan 0.000 0.509 146 K N 0.928 121.383 120.400 0.092 0.000 2.090 146 K HA 0.438 4.734 4.320 -0.040 0.000 0.250 146 K C 1.153 177.820 176.600 0.111 0.000 1.004 146 K CA -0.252 56.096 56.287 0.103 0.000 0.919 146 K CB 1.018 33.591 32.500 0.122 0.000 1.045 146 K HN 0.343 nan 8.250 nan 0.000 0.471 147 E N 0.665 120.903 120.200 0.064 0.000 2.160 147 E HA -0.175 4.151 4.350 -0.040 0.000 0.195 147 E C 1.413 178.054 176.600 0.069 0.000 0.991 147 E CA 1.000 57.435 56.400 0.057 0.000 0.810 147 E CB 0.111 29.827 29.700 0.027 0.000 0.742 147 E HN 0.449 nan 8.360 nan 0.000 0.466 148 I N 0.280 120.862 120.570 0.019 0.000 3.419 148 I HA -0.143 4.003 4.170 -0.040 0.000 0.286 148 I C 1.738 177.965 176.117 0.184 0.000 1.268 148 I CA 0.096 61.401 61.300 0.008 0.000 1.414 148 I CB 0.009 37.895 38.000 -0.190 0.000 1.074 148 I HN 0.201 nan 8.210 nan 0.000 0.457 149 Y N 1.734 122.103 120.300 0.115 0.000 2.081 149 Y HA -0.374 4.154 4.550 -0.036 0.000 0.280 149 Y C 2.002 178.021 175.900 0.198 0.000 1.163 149 Y CA 2.424 60.660 58.100 0.228 0.000 1.135 149 Y CB -0.414 38.157 38.460 0.184 0.000 0.970 149 Y HN 0.246 nan 8.280 nan 0.000 0.498 150 N N -1.027 117.835 118.700 0.269 0.000 2.120 150 N HA -0.220 4.496 4.740 -0.040 0.000 0.188 150 N C 1.584 177.079 175.510 -0.026 0.000 1.024 150 N CA 1.474 54.610 53.050 0.143 0.000 0.852 150 N CB -0.765 37.849 38.487 0.212 0.000 1.003 150 N HN 0.510 nan 8.380 nan 0.000 0.424 151 Y N 0.502 120.716 120.300 -0.143 0.000 2.097 151 Y HA -0.241 4.288 4.550 -0.036 0.000 0.282 151 Y C 1.698 177.308 175.900 -0.483 0.000 1.152 151 Y CA 1.599 59.491 58.100 -0.346 0.000 1.136 151 Y CB -0.561 37.627 38.460 -0.453 0.000 0.975 151 Y HN -0.024 nan 8.280 nan 0.000 0.498 152 F N 0.506 120.270 119.950 -0.310 0.000 2.171 152 F HA -0.164 4.335 4.527 -0.046 0.000 0.300 152 F C 2.435 177.860 175.800 -0.624 0.000 1.090 152 F CA 1.945 59.596 58.000 -0.583 0.000 1.293 152 F CB -0.751 38.061 39.000 -0.313 0.000 1.013 152 F HN 0.013 nan 8.300 nan 0.000 0.486 153 K N 0.932 121.097 120.400 -0.391 0.000 2.009 153 K HA -0.208 4.088 4.320 -0.040 0.000 0.210 153 K C 1.839 178.304 176.600 -0.224 0.000 1.049 153 K CA 1.949 58.035 56.287 -0.336 0.000 0.929 153 K CB -0.435 31.824 32.500 -0.401 0.000 0.714 153 K HN 0.303 nan 8.250 nan 0.000 0.440 154 E N -0.068 119.964 120.200 -0.281 0.000 2.110 154 E HA -0.193 4.133 4.350 -0.040 0.000 0.193 154 E C 1.971 178.368 176.600 -0.337 0.000 0.988 154 E CA 1.162 57.404 56.400 -0.265 0.000 0.804 154 E CB -0.235 29.305 29.700 -0.266 0.000 0.745 154 E HN 0.209 nan 8.360 nan 0.000 0.458 155 L N 0.396 121.278 121.223 -0.567 0.000 1.976 155 L HA -0.198 4.118 4.340 -0.040 0.000 0.209 155 L C 2.026 178.810 176.870 -0.144 0.000 1.071 155 L CA 1.799 56.319 54.840 -0.534 0.000 0.746 155 L CB -0.600 40.933 42.059 -0.877 0.000 0.890 155 L HN 0.087 nan 8.230 nan 0.000 0.432 156 Y N -0.680 119.549 120.300 -0.118 0.000 2.561 156 Y HA 0.073 4.621 4.550 -0.003 0.000 0.291 156 Y C 2.494 178.359 175.900 -0.057 0.000 1.141 156 Y CA 0.464 58.535 58.100 -0.049 0.000 1.303 156 Y CB -1.107 37.353 38.460 0.001 0.000 1.015 156 Y HN 0.471 nan 8.280 nan 0.000 0.547 157 S N -1.212 114.524 115.700 0.059 0.000 2.622 157 S HA 0.091 4.537 4.470 -0.040 0.000 0.236 157 S C 0.207 174.804 174.600 -0.005 0.000 0.956 157 S CA -0.249 57.964 58.200 0.023 0.000 0.971 157 S CB -1.232 61.972 63.200 0.007 0.000 0.782 157 S HN 0.434 nan 8.310 nan 0.000 0.468 158 N N 1.649 120.342 118.700 -0.011 0.000 2.707 158 N HA -0.175 4.541 4.740 -0.040 0.000 0.253 158 N C 0.310 175.793 175.510 -0.046 0.000 0.998 158 N CA 1.023 54.055 53.050 -0.030 0.000 0.751 158 N CB -0.829 37.650 38.487 -0.013 0.000 0.920 158 N HN 0.700 nan 8.380 nan 0.000 0.539 159 E N -0.477 119.680 120.200 -0.073 0.000 2.476 159 E HA 0.152 4.478 4.350 -0.040 0.000 0.199 159 E C -0.154 176.394 176.600 -0.086 0.000 1.021 159 E CA 0.306 56.667 56.400 -0.065 0.000 0.907 159 E CB 0.519 30.184 29.700 -0.059 0.000 0.974 159 E HN 0.380 nan 8.360 nan 0.000 0.489 160 L N 1.749 122.890 121.223 -0.136 0.000 2.333 160 L HA 0.373 4.689 4.340 -0.040 0.000 0.280 160 L C -0.386 176.407 176.870 -0.129 0.000 1.004 160 L CA -0.721 54.024 54.840 -0.158 0.000 0.820 160 L CB 1.713 43.589 42.059 -0.305 0.000 1.247 160 L HN -0.219 nan 8.230 nan 0.000 0.416 161 K N 4.366 124.706 120.400 -0.100 0.000 2.234 161 K HA 0.551 4.847 4.320 -0.040 0.000 0.282 161 K C -0.839 175.668 176.600 -0.155 0.000 1.039 161 K CA -0.533 55.690 56.287 -0.107 0.000 0.928 161 K CB 1.584 34.033 32.500 -0.086 0.000 1.039 161 K HN 0.328 nan 8.250 nan 0.000 0.470 162 I N 3.322 123.801 120.570 -0.151 0.000 2.433 162 I HA 0.277 4.423 4.170 -0.040 0.000 0.292 162 I C -0.272 175.737 176.117 -0.179 0.000 1.001 162 I CA -0.933 60.268 61.300 -0.164 0.000 1.119 162 I CB 1.629 39.567 38.000 -0.104 0.000 1.289 162 I HN 0.267 nan 8.210 nan 0.000 0.438 163 V N 6.145 125.900 119.914 -0.264 0.000 2.417 163 V HA 0.377 4.473 4.120 -0.040 0.000 0.291 163 V C -0.367 175.661 176.094 -0.109 0.000 1.024 163 V CA -0.564 61.609 62.300 -0.212 0.000 0.861 163 V CB 1.825 33.443 31.823 -0.343 0.000 0.985 163 V HN 0.716 nan 8.190 nan 0.000 0.436 164 H N 4.887 123.855 119.070 -0.170 0.000 2.906 164 H HA 0.381 4.912 4.556 -0.042 0.000 0.324 164 H C -0.610 174.636 175.328 -0.136 0.000 0.973 164 H CA -0.927 55.029 56.048 -0.154 0.000 1.321 164 H CB 1.241 30.960 29.762 -0.072 0.000 1.535 164 H HN 0.474 nan 8.280 nan 0.000 0.518 165 K N 7.640 128.008 120.400 -0.053 0.000 2.273 165 K HA 0.129 4.425 4.320 -0.040 0.000 0.287 165 K C 0.111 176.667 176.600 -0.073 0.000 1.089 165 K CA -0.447 55.782 56.287 -0.097 0.000 0.909 165 K CB -0.491 31.933 32.500 -0.127 0.000 1.123 165 K HN 0.670 nan 8.250 nan 0.000 0.473 166 I N 0.308 120.736 120.570 -0.237 0.000 2.945 166 I HA 0.079 4.225 4.170 -0.040 0.000 0.292 166 I C 1.398 177.480 176.117 -0.057 0.000 1.093 166 I CA -0.342 60.787 61.300 -0.285 0.000 1.336 166 I CB 0.841 38.686 38.000 -0.259 0.000 1.435 166 I HN 0.634 nan 8.210 nan 0.000 0.593 167 Q N 2.480 122.222 119.800 -0.096 0.000 2.119 167 Q HA -0.109 4.207 4.340 -0.040 0.000 0.201 167 Q C -0.101 175.720 176.000 -0.300 0.000 0.972 167 Q CA 1.293 56.930 55.803 -0.277 0.000 0.847 167 Q CB -0.042 28.333 28.738 -0.605 0.000 0.903 167 Q HN 0.755 nan 8.270 nan 0.000 0.433 168 Y N 1.353 121.709 120.300 0.093 0.000 2.821 168 Y HA 0.126 4.651 4.550 -0.041 0.000 0.331 168 Y C 1.075 177.067 175.900 0.154 0.000 1.251 168 Y CA -0.591 57.584 58.100 0.125 0.000 1.494 168 Y CB 0.513 39.006 38.460 0.054 0.000 1.493 168 Y HN 0.051 nan 8.280 nan 0.000 0.496 169 V N -1.195 118.852 119.914 0.221 0.000 2.490 169 V HA -0.239 3.857 4.120 -0.040 0.000 0.250 169 V C 1.850 177.985 176.094 0.067 0.000 1.061 169 V CA 2.182 64.561 62.300 0.132 0.000 1.064 169 V CB -0.182 31.704 31.823 0.104 0.000 0.670 169 V HN 0.686 nan 8.190 nan 0.000 0.461 170 E N -0.185 120.063 120.200 0.080 0.000 2.153 170 E HA -0.269 4.057 4.350 -0.040 0.000 0.194 170 E C 2.037 178.643 176.600 0.009 0.000 0.988 170 E CA 1.596 58.002 56.400 0.010 0.000 0.811 170 E CB -0.352 29.371 29.700 0.038 0.000 0.746 170 E HN 0.856 nan 8.360 nan 0.000 0.466 171 Y N -0.049 120.237 120.300 -0.022 0.000 2.337 171 Y HA 0.089 4.614 4.550 -0.042 0.000 0.293 171 Y C 1.632 177.382 175.900 -0.251 0.000 1.123 171 Y CA 1.064 59.114 58.100 -0.084 0.000 1.201 171 Y CB -0.004 38.483 38.460 0.045 0.000 1.011 171 Y HN 0.066 nan 8.280 nan 0.000 0.545 172 A N -0.793 122.020 122.820 -0.012 0.000 2.310 172 A HA 0.139 4.435 4.320 -0.040 0.000 0.230 172 A C 1.869 179.276 177.584 -0.295 0.000 1.294 172 A CA 0.825 52.803 52.037 -0.099 0.000 0.898 172 A CB -0.828 18.248 19.000 0.127 0.000 0.917 172 A HN 0.456 nan 8.150 nan 0.000 0.491 173 S N 0.442 115.863 115.700 -0.466 0.000 2.545 173 S HA -0.026 4.420 4.470 -0.040 0.000 0.232 173 S C 1.770 176.098 174.600 -0.454 0.000 1.070 173 S CA 0.650 58.644 58.200 -0.344 0.000 0.923 173 S CB -0.214 62.846 63.200 -0.233 0.000 0.806 173 S HN 0.671 nan 8.310 nan 0.000 0.506 174 K N 0.702 120.652 120.400 -0.749 0.000 2.555 174 K HA 0.054 4.350 4.320 -0.040 0.000 0.193 174 K C -0.078 176.268 176.600 -0.423 0.000 1.032 174 K CA 0.542 56.482 56.287 -0.577 0.000 1.004 174 K CB -0.535 31.654 32.500 -0.517 0.000 0.804 174 K HN 0.561 nan 8.250 nan 0.000 0.496 175 F N 0.858 120.727 119.950 -0.134 0.000 2.855 175 F HA 0.325 4.831 4.527 -0.035 0.000 0.317 175 F C -0.359 175.396 175.800 -0.075 0.000 1.169 175 F CA -1.215 56.722 58.000 -0.105 0.000 1.299 175 F CB 0.480 39.411 39.000 -0.115 0.000 0.962 175 F HN -0.151 nan 8.300 nan 0.000 0.506 176 L N 2.361 123.578 121.223 -0.010 0.000 2.319 176 L HA 0.470 4.786 4.340 -0.040 0.000 0.281 176 L C -0.487 176.365 176.870 -0.029 0.000 1.005 176 L CA -0.924 53.904 54.840 -0.020 0.000 0.828 176 L CB 1.223 43.246 42.059 -0.060 0.000 1.227 176 L HN -0.056 nan 8.230 nan 0.000 0.415 177 K N 2.544 122.933 120.400 -0.018 0.000 2.235 177 K HA 0.864 5.160 4.320 -0.040 0.000 0.266 177 K C 0.276 176.852 176.600 -0.040 0.000 0.980 177 K CA -0.059 56.212 56.287 -0.026 0.000 0.849 177 K CB 1.681 34.172 32.500 -0.016 0.000 1.098 177 K HN 0.742 nan 8.250 nan 0.000 0.445 178 G N 1.074 109.845 108.800 -0.048 0.000 2.549 178 G HA2 -0.224 3.712 3.960 -0.040 0.000 0.404 178 G HA3 -0.224 3.712 3.960 -0.040 0.000 0.404 178 G C -0.397 174.455 174.900 -0.080 0.000 1.292 178 G CA -0.533 44.531 45.100 -0.061 0.000 0.935 178 G HN 0.551 nan 8.290 nan 0.000 0.512 179 T N -1.258 113.234 114.554 -0.103 0.000 2.788 179 T HA 0.436 4.762 4.350 -0.040 0.000 0.287 179 T C 1.978 176.560 174.700 -0.196 0.000 1.007 179 T CA 0.538 62.556 62.100 -0.138 0.000 1.005 179 T CB 1.188 69.967 68.868 -0.149 0.000 1.012 179 T HN 1.183 nan 8.240 nan 0.000 0.530 180 V N 3.009 122.781 119.914 -0.236 0.000 2.261 180 V HA -0.148 3.948 4.120 -0.040 0.000 0.246 180 V C 2.659 178.406 176.094 -0.579 0.000 1.047 180 V CA 2.271 64.388 62.300 -0.305 0.000 1.015 180 V CB -0.934 30.761 31.823 -0.212 0.000 0.642 180 V HN 0.854 nan 8.190 nan 0.000 0.446 181 N N 0.841 118.978 118.700 -0.939 0.000 2.037 181 N HA -0.253 4.463 4.740 -0.040 0.000 0.196 181 N C 1.936 177.144 175.510 -0.503 0.000 1.034 181 N CA 2.369 54.724 53.050 -1.158 0.000 0.861 181 N CB -0.289 37.527 38.487 -1.119 0.000 1.039 181 N HN 0.766 nan 8.380 nan 0.000 0.427 182 E N -0.455 119.551 120.200 -0.323 0.000 2.216 182 E HA -0.089 4.237 4.350 -0.040 0.000 0.192 182 E C 2.162 178.682 176.600 -0.133 0.000 0.988 182 E CA 0.602 56.896 56.400 -0.177 0.000 0.834 182 E CB -0.349 29.277 29.700 -0.124 0.000 0.772 182 E HN 0.438 nan 8.360 nan 0.000 0.479 183 I N 1.416 121.897 120.570 -0.148 0.000 2.163 183 I HA -0.262 3.884 4.170 -0.040 0.000 0.240 183 I C 2.592 178.665 176.117 -0.074 0.000 1.081 183 I CA 1.087 62.331 61.300 -0.092 0.000 1.353 183 I CB -0.167 37.785 38.000 -0.081 0.000 1.054 183 I HN 0.101 nan 8.210 nan 0.000 0.407 184 L N -0.176 120.980 121.223 -0.112 0.000 2.083 184 L HA -0.201 4.115 4.340 -0.040 0.000 0.209 184 L C 2.572 179.435 176.870 -0.011 0.000 1.083 184 L CA 1.469 56.281 54.840 -0.047 0.000 0.752 184 L CB -0.927 41.101 42.059 -0.051 0.000 0.899 184 L HN 0.285 nan 8.230 nan 0.000 0.433 185 T N -0.746 113.780 114.554 -0.047 0.000 2.788 185 T HA -0.179 4.147 4.350 -0.040 0.000 0.268 185 T C 1.953 176.655 174.700 0.002 0.000 1.044 185 T CA 1.036 63.134 62.100 -0.004 0.000 1.139 185 T CB -0.046 68.809 68.868 -0.021 0.000 0.867 185 T HN 0.235 nan 8.240 nan 0.000 0.454 186 K N 0.845 121.237 120.400 -0.014 0.000 2.032 186 K HA -0.044 4.252 4.320 -0.040 0.000 0.209 186 K C 2.165 178.771 176.600 0.010 0.000 1.048 186 K CA 1.439 57.723 56.287 -0.005 0.000 0.927 186 K CB -0.274 32.218 32.500 -0.013 0.000 0.712 186 K HN 0.529 nan 8.250 nan 0.000 0.441 187 I N -1.680 118.899 120.570 0.015 0.000 3.793 187 I HA 0.085 4.231 4.170 -0.040 0.000 0.315 187 I C 0.069 176.214 176.117 0.047 0.000 1.275 187 I CA -0.199 61.118 61.300 0.029 0.000 1.214 187 I CB -0.045 37.974 38.000 0.031 0.000 1.018 187 I HN -0.179 nan 8.210 nan 0.000 0.439 188 D N 3.339 123.769 120.400 0.051 0.000 2.385 188 D HA -0.016 4.600 4.640 -0.040 0.000 0.260 188 D C 0.940 177.276 176.300 0.061 0.000 1.326 188 D CA 0.439 54.480 54.000 0.068 0.000 1.023 188 D CB 0.510 41.356 40.800 0.076 0.000 1.083 188 D HN 0.422 nan 8.370 nan 0.000 0.517 189 E N 2.430 122.670 120.200 0.067 0.000 2.415 189 E HA 0.059 4.385 4.350 -0.040 0.000 0.197 189 E C 1.127 177.767 176.600 0.066 0.000 1.007 189 E CA 0.119 56.555 56.400 0.060 0.000 0.890 189 E CB 0.560 30.296 29.700 0.060 0.000 0.891 189 E HN 0.396 nan 8.360 nan 0.000 0.496 190 R N 0.316 120.863 120.500 0.079 0.000 2.393 190 R HA 0.138 4.454 4.340 -0.040 0.000 0.244 190 R C 0.666 177.005 176.300 0.064 0.000 0.920 190 R CA 0.387 56.533 56.100 0.076 0.000 1.076 190 R CB 0.827 31.183 30.300 0.094 0.000 1.119 190 R HN 0.120 nan 8.270 nan 0.000 0.524 191 G N 2.503 111.341 108.800 0.063 0.000 2.323 191 G HA2 -0.274 3.662 3.960 -0.040 0.000 0.292 191 G HA3 -0.274 3.662 3.960 -0.040 0.000 0.292 191 G C 0.498 175.433 174.900 0.058 0.000 1.040 191 G CA 0.419 45.554 45.100 0.057 0.000 0.942 191 G HN 0.186 nan 8.290 nan 0.000 0.506 192 K N -0.595 119.847 120.400 0.070 0.000 2.438 192 K HA 0.210 4.506 4.320 -0.040 0.000 0.205 192 K C 1.873 178.523 176.600 0.083 0.000 1.033 192 K CA -0.038 56.288 56.287 0.066 0.000 1.089 192 K CB 0.460 32.998 32.500 0.063 0.000 0.857 192 K HN 0.492 nan 8.250 nan 0.000 0.522 193 K N 1.649 122.113 120.400 0.107 0.000 1.987 193 K HA -0.198 4.098 4.320 -0.040 0.000 0.216 193 K C 0.904 177.584 176.600 0.134 0.000 1.051 193 K CA 2.000 58.386 56.287 0.164 0.000 0.942 193 K CB 0.164 32.785 32.500 0.202 0.000 0.722 193 K HN 0.008 nan 8.250 nan 0.000 0.444 194 D N 0.332 120.779 120.400 0.079 0.000 2.123 194 D HA -0.185 4.431 4.640 -0.040 0.000 0.196 194 D C 1.840 178.117 176.300 -0.038 0.000 0.992 194 D CA 1.143 55.139 54.000 -0.007 0.000 0.833 194 D CB -0.157 40.641 40.800 -0.003 0.000 0.954 194 D HN 0.388 nan 8.370 nan 0.000 0.455 195 E N 0.207 120.406 120.200 -0.002 0.000 2.058 195 E HA -0.158 4.168 4.350 -0.040 0.000 0.194 195 E C 2.149 178.743 176.600 -0.009 0.000 0.997 195 E CA 1.020 57.416 56.400 -0.007 0.000 0.801 195 E CB 0.164 29.871 29.700 0.012 0.000 0.746 195 E HN 0.019 nan 8.360 nan 0.000 0.450 196 V N 1.016 120.944 119.914 0.023 0.000 2.358 196 V HA -0.240 3.856 4.120 -0.040 0.000 0.246 196 V C 2.377 178.477 176.094 0.011 0.000 1.047 196 V CA 1.937 64.261 62.300 0.041 0.000 1.035 196 V CB -0.564 31.318 31.823 0.098 0.000 0.658 196 V HN 0.284 nan 8.190 nan 0.000 0.452 197 K N 0.242 120.618 120.400 -0.039 0.000 2.052 197 K HA -0.340 3.956 4.320 -0.040 0.000 0.215 197 K C 2.123 178.608 176.600 -0.193 0.000 1.053 197 K CA 2.561 58.703 56.287 -0.243 0.000 0.934 197 K CB -0.167 31.965 32.500 -0.613 0.000 0.717 197 K HN 0.482 nan 8.250 nan 0.000 0.450 198 E N 0.484 120.591 120.200 -0.154 0.000 2.012 198 E HA -0.154 4.172 4.350 -0.040 0.000 0.197 198 E C 2.049 178.606 176.600 -0.073 0.000 1.007 198 E CA 1.691 58.023 56.400 -0.112 0.000 0.816 198 E CB -0.159 29.488 29.700 -0.087 0.000 0.762 198 E HN 0.270 nan 8.360 nan 0.000 0.451 199 L N -0.012 121.181 121.223 -0.050 0.000 2.043 199 L HA -0.207 4.109 4.340 -0.040 0.000 0.212 199 L C 1.884 178.734 176.870 -0.034 0.000 1.075 199 L CA 1.010 55.828 54.840 -0.038 0.000 0.752 199 L CB -0.272 41.773 42.059 -0.024 0.000 0.891 199 L HN 0.216 nan 8.230 nan 0.000 0.432 200 L N -0.767 120.444 121.223 -0.019 0.000 2.667 200 L HA 0.130 4.446 4.340 -0.040 0.000 0.232 200 L C 0.365 177.232 176.870 -0.006 0.000 1.138 200 L CA -0.286 54.552 54.840 -0.002 0.000 0.921 200 L CB -0.298 41.781 42.059 0.034 0.000 1.180 200 L HN 0.345 nan 8.230 nan 0.000 0.487 201 N N 1.167 119.845 118.700 -0.036 0.000 2.671 201 N HA -0.249 4.467 4.740 -0.040 0.000 0.261 201 N C 0.375 175.870 175.510 -0.025 0.000 1.053 201 N CA 0.593 53.615 53.050 -0.046 0.000 0.732 201 N CB -0.707 37.760 38.487 -0.034 0.000 0.887 201 N HN 0.372 nan 8.380 nan 0.000 0.546 202 M N -0.592 118.981 119.600 -0.046 0.000 2.371 202 M HA 0.035 4.491 4.480 -0.040 0.000 0.246 202 M C 2.011 178.346 176.300 0.058 0.000 1.103 202 M CA 0.737 56.072 55.300 0.059 0.000 1.010 202 M CB 0.115 32.838 32.600 0.205 0.000 1.457 202 M HN 0.528 nan 8.290 nan 0.000 0.486 203 T N -1.162 113.328 114.554 -0.107 0.000 2.721 203 T HA -0.202 4.124 4.350 -0.040 0.000 0.268 203 T C 1.266 176.010 174.700 0.073 0.000 1.038 203 T CA 2.201 64.240 62.100 -0.102 0.000 1.145 203 T CB -0.715 68.058 68.868 -0.157 0.000 0.858 203 T HN 0.458 nan 8.240 nan 0.000 0.459 204 N N 1.134 119.875 118.700 0.067 0.000 2.120 204 N HA 0.071 4.787 4.740 -0.040 0.000 0.188 204 N C 1.735 177.322 175.510 0.127 0.000 1.024 204 N CA 1.314 54.414 53.050 0.084 0.000 0.852 204 N CB -0.377 38.143 38.487 0.055 0.000 1.003 204 N HN 0.359 nan 8.380 nan 0.000 0.424 205 L N -0.554 120.769 121.223 0.167 0.000 2.552 205 L HA -0.021 4.295 4.340 -0.040 0.000 0.227 205 L C 1.834 178.827 176.870 0.206 0.000 1.146 205 L CA 0.067 55.003 54.840 0.160 0.000 0.858 205 L CB -0.243 41.908 42.059 0.152 0.000 0.969 205 L HN 0.468 nan 8.230 nan 0.000 0.451 206 W N 1.948 123.250 121.300 0.003 0.000 2.338 206 W HA -0.205 4.431 4.660 -0.040 0.000 0.304 206 W C 0.493 177.015 176.519 0.004 0.000 1.212 206 W CA 1.298 58.646 57.345 0.005 0.000 1.264 206 W CB 0.124 29.587 29.460 0.006 0.000 1.142 206 W HN 0.286 nan 8.180 nan 0.000 0.512 207 N N -0.097 118.656 118.700 0.090 0.000 2.535 207 N HA 0.115 4.831 4.740 -0.040 0.000 0.294 207 N C -0.985 174.519 175.510 -0.010 0.000 1.408 207 N CA -0.034 53.008 53.050 -0.013 0.000 0.927 207 N CB 0.660 39.166 38.487 0.032 0.000 1.276 207 N HN -0.168 nan 8.380 nan 0.000 0.505 208 K N 0.208 120.599 120.400 -0.016 0.000 2.156 208 K HA 0.212 4.508 4.320 -0.040 0.000 0.250 208 K C -0.760 175.812 176.600 -0.046 0.000 0.955 208 K CA -0.849 55.427 56.287 -0.018 0.000 0.855 208 K CB 1.410 33.912 32.500 0.002 0.000 1.101 208 K HN 0.064 nan 8.250 nan 0.000 0.434 209 D N 1.546 121.922 120.400 -0.040 0.000 2.401 209 D HA 0.032 4.648 4.640 -0.040 0.000 0.254 209 D C 0.887 177.155 176.300 -0.053 0.000 1.192 209 D CA 0.144 54.115 54.000 -0.049 0.000 0.885 209 D CB 1.442 42.218 40.800 -0.041 0.000 1.147 209 D HN 0.646 nan 8.370 nan 0.000 0.478 210 A N 5.218 128.000 122.820 -0.063 0.000 1.927 210 A HA -0.297 3.999 4.320 -0.040 0.000 0.220 210 A C 1.887 179.429 177.584 -0.070 0.000 1.185 210 A CA 1.435 53.434 52.037 -0.064 0.000 0.639 210 A CB -0.341 18.620 19.000 -0.066 0.000 0.820 210 A HN 0.664 nan 8.150 nan 0.000 0.451 211 N N 0.291 118.950 118.700 -0.069 0.000 2.091 211 N HA -0.209 4.507 4.740 -0.040 0.000 0.193 211 N C 1.461 176.930 175.510 -0.068 0.000 1.021 211 N CA 2.030 55.035 53.050 -0.074 0.000 0.862 211 N CB -0.652 37.798 38.487 -0.062 0.000 1.018 211 N HN 0.815 nan 8.380 nan 0.000 0.429 212 I N -1.754 118.784 120.570 -0.054 0.000 3.684 212 I HA 0.170 4.316 4.170 -0.040 0.000 0.304 212 I C 0.234 176.323 176.117 -0.047 0.000 1.278 212 I CA 0.093 61.366 61.300 -0.046 0.000 1.272 212 I CB -0.369 37.611 38.000 -0.034 0.000 1.029 212 I HN -0.106 nan 8.210 nan 0.000 0.458 213 L N 2.259 123.448 121.223 -0.055 0.000 2.416 213 L HA 0.254 4.570 4.340 -0.040 0.000 0.272 213 L C 1.099 177.926 176.870 -0.072 0.000 1.161 213 L CA -0.284 54.524 54.840 -0.053 0.000 0.845 213 L CB 0.766 42.794 42.059 -0.051 0.000 1.119 213 L HN 0.513 nan 8.230 nan 0.000 0.464 214 S N 2.023 117.684 115.700 -0.064 0.000 2.596 214 S HA 0.109 4.555 4.470 -0.040 0.000 0.260 214 S C 1.410 175.914 174.600 -0.160 0.000 1.336 214 S CA -0.195 57.952 58.200 -0.089 0.000 0.993 214 S CB 1.220 64.389 63.200 -0.052 0.000 0.923 214 S HN 0.804 nan 8.310 nan 0.000 0.567 215 G N 1.006 109.638 108.800 -0.280 0.000 2.574 215 G HA2 -0.180 3.756 3.960 -0.040 0.000 0.220 215 G HA3 -0.180 3.756 3.960 -0.040 0.000 0.220 215 G C 1.384 176.105 174.900 -0.298 0.000 1.173 215 G CA 0.960 45.682 45.100 -0.631 0.000 0.772 215 G HN 1.116 nan 8.290 nan 0.000 0.585 216 G N 0.412 109.169 108.800 -0.072 0.000 2.403 216 G HA2 0.145 4.081 3.960 -0.040 0.000 0.216 216 G HA3 0.145 4.081 3.960 -0.040 0.000 0.216 216 G C 1.751 176.658 174.900 0.013 0.000 1.154 216 G CA 1.312 46.432 45.100 0.032 0.000 0.784 216 G HN 0.662 nan 8.290 nan 0.000 0.538 217 G N 0.869 109.661 108.800 -0.013 0.000 2.402 217 G HA2 -0.109 3.827 3.960 -0.040 0.000 0.216 217 G HA3 -0.109 3.827 3.960 -0.040 0.000 0.216 217 G C 1.784 176.685 174.900 0.001 0.000 1.162 217 G CA 0.557 45.659 45.100 0.003 0.000 0.777 217 G HN 0.406 nan 8.290 nan 0.000 0.539 218 L N -0.176 121.025 121.223 -0.036 0.000 2.046 218 L HA -0.124 4.192 4.340 -0.040 0.000 0.208 218 L C 2.961 179.841 176.870 0.016 0.000 1.077 218 L CA 1.537 56.358 54.840 -0.032 0.000 0.747 218 L CB -0.310 41.699 42.059 -0.084 0.000 0.896 218 L HN 0.277 nan 8.230 nan 0.000 0.432 219 Q N 0.328 120.150 119.800 0.037 0.000 2.046 219 Q HA -0.185 4.131 4.340 -0.040 0.000 0.200 219 Q C 2.276 178.336 176.000 0.099 0.000 0.975 219 Q CA 1.641 57.504 55.803 0.100 0.000 0.836 219 Q CB -0.028 28.804 28.738 0.157 0.000 0.896 219 Q HN 0.246 nan 8.270 nan 0.000 0.428 220 R N -0.325 120.223 120.500 0.080 0.000 2.081 220 R HA -0.142 4.174 4.340 -0.040 0.000 0.235 220 R C 2.322 178.681 176.300 0.099 0.000 1.131 220 R CA 1.353 57.506 56.100 0.087 0.000 0.960 220 R CB -0.639 29.706 30.300 0.074 0.000 0.856 220 R HN 0.328 nan 8.270 nan 0.000 0.436 221 L N 1.220 122.491 121.223 0.079 0.000 2.046 221 L HA -0.150 4.166 4.340 -0.040 0.000 0.208 221 L C 1.908 178.828 176.870 0.082 0.000 1.077 221 L CA 1.710 56.593 54.840 0.072 0.000 0.747 221 L CB -0.342 41.736 42.059 0.032 0.000 0.896 221 L HN 0.114 nan 8.230 nan 0.000 0.432 222 L N -1.768 119.505 121.223 0.084 0.000 2.056 222 L HA -0.140 4.176 4.340 -0.040 0.000 0.207 222 L C 2.458 179.417 176.870 0.149 0.000 1.078 222 L CA 0.832 55.729 54.840 0.095 0.000 0.749 222 L CB -0.777 41.332 42.059 0.082 0.000 0.901 222 L HN 0.116 nan 8.230 nan 0.000 0.433 223 V N 0.455 120.484 119.914 0.193 0.000 2.295 223 V HA -0.306 3.790 4.120 -0.040 0.000 0.246 223 V C 2.850 179.097 176.094 0.254 0.000 1.049 223 V CA 1.876 64.354 62.300 0.297 0.000 1.024 223 V CB -0.917 31.052 31.823 0.242 0.000 0.648 223 V HN 0.475 nan 8.190 nan 0.000 0.447 224 A N 0.187 123.114 122.820 0.178 0.000 1.873 224 A HA -0.216 4.080 4.320 -0.040 0.000 0.218 224 A C 2.451 180.133 177.584 0.163 0.000 1.193 224 A CA 2.473 54.609 52.037 0.164 0.000 0.629 224 A CB -1.023 18.074 19.000 0.162 0.000 0.826 224 A HN 0.617 nan 8.150 nan 0.000 0.447 225 A N -0.832 122.070 122.820 0.136 0.000 1.978 225 A HA -0.093 4.203 4.320 -0.040 0.000 0.220 225 A C 2.422 180.091 177.584 0.141 0.000 1.170 225 A CA 2.199 54.304 52.037 0.113 0.000 0.636 225 A CB -0.776 18.271 19.000 0.078 0.000 0.810 225 A HN 0.474 nan 8.150 nan 0.000 0.448 226 S N -0.380 115.427 115.700 0.179 0.000 2.387 226 S HA -0.005 4.441 4.470 -0.040 0.000 0.226 226 S C 1.758 176.572 174.600 0.357 0.000 1.026 226 S CA 1.181 59.512 58.200 0.219 0.000 0.972 226 S CB -0.371 62.928 63.200 0.165 0.000 0.814 226 S HN 0.526 nan 8.310 nan 0.000 0.477 227 L N 1.257 122.666 121.223 0.311 0.000 2.131 227 L HA -0.032 4.284 4.340 -0.040 0.000 0.210 227 L C 1.965 178.958 176.870 0.204 0.000 1.092 227 L CA 0.884 55.864 54.840 0.234 0.000 0.759 227 L CB -0.502 41.654 42.059 0.161 0.000 0.903 227 L HN 0.299 nan 8.230 nan 0.000 0.435 228 L N -0.718 120.617 121.223 0.186 0.000 2.313 228 L HA -0.035 4.281 4.340 -0.040 0.000 0.214 228 L C 1.086 178.051 176.870 0.160 0.000 1.119 228 L CA 0.343 55.274 54.840 0.151 0.000 0.809 228 L CB -0.461 41.673 42.059 0.124 0.000 0.933 228 L HN 0.224 nan 8.230 nan 0.000 0.449 229 R N 1.215 121.834 120.500 0.197 0.000 2.543 229 R HA 0.110 4.426 4.340 -0.040 0.000 0.277 229 R C 0.039 176.462 176.300 0.206 0.000 1.074 229 R CA -0.329 55.863 56.100 0.153 0.000 1.076 229 R CB 0.628 30.979 30.300 0.086 0.000 0.993 229 R HN -0.136 nan 8.270 nan 0.000 0.459 230 E N 1.922 122.196 120.200 0.122 0.000 2.089 230 E HA 0.424 4.750 4.350 -0.040 0.000 0.284 230 E C -1.346 175.282 176.600 0.046 0.000 1.023 230 E CA -0.224 56.254 56.400 0.130 0.000 0.819 230 E CB 1.051 30.804 29.700 0.089 0.000 1.076 230 E HN 0.650 nan 8.360 nan 0.000 0.396 231 A N 3.938 126.786 122.820 0.046 0.000 2.557 231 A HA 0.465 4.761 4.320 -0.040 0.000 0.292 231 A C -0.284 177.291 177.584 -0.015 0.000 1.139 231 A CA -0.523 51.425 52.037 -0.149 0.000 0.665 231 A CB 0.969 19.650 19.000 -0.532 0.000 1.285 231 A HN 0.544 nan 8.150 nan 0.000 0.433 232 D N -0.925 119.449 120.400 -0.044 0.000 2.379 232 D HA 0.244 4.860 4.640 -0.040 0.000 0.218 232 D C -0.090 176.354 176.300 0.240 0.000 1.006 232 D CA 1.216 55.299 54.000 0.138 0.000 0.893 232 D CB 0.933 41.789 40.800 0.093 0.000 1.019 232 D HN 0.208 nan 8.370 nan 0.000 0.503 233 V N 1.258 121.180 119.914 0.013 0.000 2.638 233 V HA 0.308 4.404 4.120 -0.040 0.000 0.306 233 V C -1.428 174.631 176.094 -0.058 0.000 1.052 233 V CA -0.822 61.544 62.300 0.111 0.000 0.885 233 V CB 1.872 33.692 31.823 -0.005 0.000 0.999 233 V HN -0.053 nan 8.190 nan 0.000 0.424 234 Y N 4.435 124.791 120.300 0.094 0.000 2.331 234 Y HA 0.695 5.223 4.550 -0.036 0.000 0.334 234 Y C -0.089 175.800 175.900 -0.019 0.000 0.960 234 Y CA -0.778 57.330 58.100 0.014 0.000 1.130 234 Y CB 1.833 40.392 38.460 0.164 0.000 1.164 234 Y HN 0.451 nan 8.280 nan 0.000 0.458 235 I N 4.391 124.904 120.570 -0.094 0.000 2.406 235 I HA 0.388 4.534 4.170 -0.040 0.000 0.290 235 I C -1.290 174.709 176.117 -0.196 0.000 0.999 235 I CA -0.629 60.629 61.300 -0.071 0.000 1.124 235 I CB 1.303 39.185 38.000 -0.195 0.000 1.289 235 I HN 0.412 nan 8.210 nan 0.000 0.441 236 F N 3.979 124.001 119.950 0.121 0.000 2.434 236 F HA 0.277 4.782 4.527 -0.037 0.000 0.355 236 F C 0.019 175.868 175.800 0.081 0.000 1.115 236 F CA -0.739 57.336 58.000 0.124 0.000 1.010 236 F CB 1.172 40.228 39.000 0.092 0.000 1.234 236 F HN 0.330 nan 8.300 nan 0.000 0.439 237 D N 4.405 124.941 120.400 0.226 0.000 2.428 237 D HA 0.181 4.797 4.640 -0.040 0.000 0.221 237 D C -0.111 176.237 176.300 0.080 0.000 1.123 237 D CA 0.292 54.369 54.000 0.129 0.000 0.869 237 D CB 0.496 41.386 40.800 0.150 0.000 1.032 237 D HN 0.660 nan 8.370 nan 0.000 0.506 238 Q N 2.203 122.031 119.800 0.047 0.000 2.470 238 Q HA -0.144 4.172 4.340 -0.040 0.000 0.294 238 Q C -1.712 174.326 176.000 0.063 0.000 1.356 238 Q CA 0.269 56.085 55.803 0.022 0.000 0.805 238 Q CB -0.833 27.905 28.738 0.000 0.000 1.157 238 Q HN 0.530 nan 8.270 nan 0.000 0.431 239 P HA -0.134 nan 4.420 nan 0.000 0.234 239 P C 1.114 178.458 177.300 0.073 0.000 1.167 239 P CA 1.604 64.781 63.100 0.128 0.000 0.763 239 P CB 0.177 31.970 31.700 0.155 0.000 0.835 240 S N -1.972 113.752 115.700 0.040 0.000 2.527 240 S HA 0.059 4.506 4.470 -0.040 0.000 0.222 240 S C 1.056 175.652 174.600 -0.008 0.000 0.985 240 S CA -0.220 57.994 58.200 0.023 0.000 0.921 240 S CB -0.957 62.259 63.200 0.026 0.000 0.772 240 S HN -0.035 nan 8.310 nan 0.000 0.529 241 S N 1.755 117.433 115.700 -0.037 0.000 2.552 241 S HA 0.230 4.676 4.470 -0.040 0.000 0.289 241 S C -0.083 174.454 174.600 -0.105 0.000 1.304 241 S CA 0.167 58.239 58.200 -0.213 0.000 1.063 241 S CB -0.449 62.558 63.200 -0.321 0.000 0.848 241 S HN 0.603 nan 8.310 nan 0.000 0.499 242 Y N -2.046 118.213 120.300 -0.067 0.000 4.916 242 Y HA -0.246 4.279 4.550 -0.041 0.000 0.247 242 Y C 0.343 176.186 175.900 -0.096 0.000 0.962 242 Y CA 0.147 58.201 58.100 -0.076 0.000 1.933 242 Y CB -2.184 36.255 38.460 -0.036 0.000 1.451 242 Y HN 0.486 nan 8.280 nan 0.000 0.539 243 L N 2.484 123.712 121.223 0.008 0.000 2.326 243 L HA 0.320 4.636 4.340 -0.040 0.000 0.278 243 L C 0.704 177.438 176.870 -0.226 0.000 1.092 243 L CA -0.610 54.195 54.840 -0.058 0.000 0.810 243 L CB 0.634 42.685 42.059 -0.014 0.000 1.153 243 L HN 0.113 nan 8.230 nan 0.000 0.439 244 D N 1.523 121.724 120.400 -0.332 0.000 2.371 244 D HA -0.008 4.608 4.640 -0.040 0.000 0.242 244 D C 0.976 177.202 176.300 -0.123 0.000 1.218 244 D CA -0.484 53.144 54.000 -0.621 0.000 0.945 244 D CB 1.068 41.594 40.800 -0.456 0.000 1.137 244 D HN 0.197 nan 8.370 nan 0.000 0.464 245 V N 1.112 121.121 119.914 0.160 0.000 2.278 245 V HA -0.311 3.785 4.120 -0.040 0.000 0.251 245 V C 2.292 178.535 176.094 0.249 0.000 1.062 245 V CA 2.016 64.490 62.300 0.290 0.000 1.038 245 V CB -0.465 31.571 31.823 0.354 0.000 0.646 245 V HN 0.529 nan 8.190 nan 0.000 0.447 246 R N -0.203 120.434 120.500 0.229 0.000 2.066 246 R HA -0.137 4.179 4.340 -0.040 0.000 0.232 246 R C 2.139 178.456 176.300 0.028 0.000 1.131 246 R CA 1.877 58.041 56.100 0.107 0.000 0.955 246 R CB -0.745 29.591 30.300 0.061 0.000 0.851 246 R HN 0.685 nan 8.270 nan 0.000 0.432 247 E N 0.631 120.840 120.200 0.015 0.000 2.085 247 E HA -0.172 4.154 4.350 -0.040 0.000 0.194 247 E C 2.207 178.801 176.600 -0.009 0.000 0.994 247 E CA 1.064 57.460 56.400 -0.008 0.000 0.801 247 E CB -0.154 29.537 29.700 -0.016 0.000 0.743 247 E HN 0.280 nan 8.360 nan 0.000 0.453 248 R N 0.011 120.516 120.500 0.008 0.000 2.083 248 R HA -0.159 4.157 4.340 -0.040 0.000 0.237 248 R C 2.334 178.623 176.300 -0.019 0.000 1.137 248 R CA 1.630 57.737 56.100 0.011 0.000 0.951 248 R CB -0.258 30.074 30.300 0.054 0.000 0.851 248 R HN 0.129 nan 8.270 nan 0.000 0.434 249 M N 1.148 120.740 119.600 -0.013 0.000 2.086 249 M HA -0.147 4.309 4.480 -0.040 0.000 0.261 249 M C 1.479 177.679 176.300 -0.167 0.000 1.067 249 M CA 1.699 56.944 55.300 -0.092 0.000 1.116 249 M CB -0.367 32.209 32.600 -0.041 0.000 1.348 249 M HN 0.033 nan 8.290 nan 0.000 0.407 250 N N -0.200 118.436 118.700 -0.107 0.000 2.104 250 N HA -0.203 4.513 4.740 -0.040 0.000 0.190 250 N C 1.746 177.196 175.510 -0.101 0.000 1.024 250 N CA 1.794 54.782 53.050 -0.104 0.000 0.853 250 N CB -0.685 37.764 38.487 -0.065 0.000 1.008 250 N HN 0.471 nan 8.380 nan 0.000 0.424 251 M N 1.009 120.561 119.600 -0.080 0.000 2.117 251 M HA -0.056 4.400 4.480 -0.040 0.000 0.262 251 M C 1.806 178.032 176.300 -0.124 0.000 1.065 251 M CA 1.407 56.659 55.300 -0.080 0.000 1.114 251 M CB -0.475 32.095 32.600 -0.051 0.000 1.361 251 M HN 0.101 nan 8.290 nan 0.000 0.408 252 A N 0.731 123.468 122.820 -0.139 0.000 1.873 252 A HA -0.166 4.130 4.320 -0.040 0.000 0.215 252 A C 2.179 179.681 177.584 -0.136 0.000 1.186 252 A CA 1.736 53.697 52.037 -0.127 0.000 0.616 252 A CB -0.575 18.347 19.000 -0.131 0.000 0.823 252 A HN 0.599 nan 8.150 nan 0.000 0.442 253 K N -0.270 119.941 120.400 -0.315 0.000 2.032 253 K HA -0.138 4.158 4.320 -0.040 0.000 0.209 253 K C 2.312 178.895 176.600 -0.029 0.000 1.048 253 K CA 1.264 57.448 56.287 -0.171 0.000 0.927 253 K CB -0.353 32.022 32.500 -0.207 0.000 0.712 253 K HN 0.446 nan 8.250 nan 0.000 0.441 254 A N 1.371 124.151 122.820 -0.066 0.000 1.902 254 A HA -0.154 4.142 4.320 -0.040 0.000 0.217 254 A C 2.112 179.660 177.584 -0.060 0.000 1.181 254 A CA 1.335 53.344 52.037 -0.046 0.000 0.623 254 A CB -0.558 18.418 19.000 -0.041 0.000 0.818 254 A HN 0.188 nan 8.150 nan 0.000 0.443 255 I N -1.372 119.130 120.570 -0.113 0.000 2.202 255 I HA -0.220 3.926 4.170 -0.040 0.000 0.242 255 I C 2.689 178.752 176.117 -0.090 0.000 1.091 255 I CA 1.628 62.820 61.300 -0.179 0.000 1.368 255 I CB -0.265 37.501 38.000 -0.391 0.000 1.058 255 I HN 0.262 nan 8.210 nan 0.000 0.410 256 R N 1.180 121.678 120.500 -0.004 0.000 2.091 256 R HA -0.208 4.108 4.340 -0.040 0.000 0.238 256 R C 2.165 178.476 176.300 0.018 0.000 1.136 256 R CA 1.759 57.884 56.100 0.043 0.000 0.959 256 R CB -0.339 30.076 30.300 0.192 0.000 0.856 256 R HN 0.354 nan 8.270 nan 0.000 0.437 257 E N -0.560 119.656 120.200 0.026 0.000 2.107 257 E HA -0.076 4.250 4.350 -0.040 0.000 0.191 257 E C 1.283 177.875 176.600 -0.014 0.000 0.982 257 E CA 0.958 57.366 56.400 0.012 0.000 0.809 257 E CB 0.131 29.843 29.700 0.020 0.000 0.756 257 E HN 0.357 nan 8.360 nan 0.000 0.459 258 L N 0.349 121.552 121.223 -0.034 0.000 2.607 258 L HA 0.163 4.479 4.340 -0.040 0.000 0.228 258 L C 1.044 177.859 176.870 -0.093 0.000 1.123 258 L CA 0.011 54.823 54.840 -0.046 0.000 0.890 258 L CB 0.515 42.554 42.059 -0.034 0.000 1.103 258 L HN 0.075 nan 8.230 nan 0.000 0.468 259 L N 0.139 121.296 121.223 -0.111 0.000 3.218 259 L HA 0.252 4.568 4.340 -0.040 0.000 0.279 259 L C 0.067 176.888 176.870 -0.082 0.000 1.287 259 L CA -0.162 54.577 54.840 -0.169 0.000 1.024 259 L CB 0.301 42.216 42.059 -0.240 0.000 1.409 259 L HN 0.091 nan 8.230 nan 0.000 0.580 260 K N 0.375 120.745 120.400 -0.050 0.000 2.319 260 K HA 0.141 4.437 4.320 -0.040 0.000 0.265 260 K C 0.309 176.897 176.600 -0.020 0.000 1.000 260 K CA -0.181 56.087 56.287 -0.032 0.000 0.943 260 K CB 0.240 32.725 32.500 -0.024 0.000 0.950 260 K HN 0.101 nan 8.250 nan 0.000 0.485 261 N N 0.717 119.402 118.700 -0.025 0.000 2.735 261 N HA -0.175 4.541 4.740 -0.040 0.000 0.248 261 N C -1.349 174.163 175.510 0.003 0.000 1.083 261 N CA 1.139 54.175 53.050 -0.023 0.000 0.703 261 N CB -0.503 37.981 38.487 -0.006 0.000 1.005 261 N HN 0.407 nan 8.380 nan 0.000 0.550 262 K N -0.285 120.121 120.400 0.011 0.000 2.466 262 K HA 0.399 4.695 4.320 -0.040 0.000 0.260 262 K C -0.685 175.955 176.600 0.066 0.000 1.011 262 K CA -0.578 55.778 56.287 0.114 0.000 0.871 262 K CB 0.773 33.408 32.500 0.225 0.000 1.404 262 K HN 0.042 nan 8.250 nan 0.000 0.450 263 Y N 0.343 120.733 120.300 0.150 0.000 2.365 263 Y HA 0.262 4.791 4.550 -0.035 0.000 0.340 263 Y C 0.337 176.334 175.900 0.161 0.000 1.016 263 Y CA -0.521 57.646 58.100 0.111 0.000 1.196 263 Y CB 0.921 39.440 38.460 0.097 0.000 1.167 263 Y HN -0.015 nan 8.280 nan 0.000 0.509 264 V N 5.944 126.008 119.914 0.249 0.000 2.540 264 V HA 0.476 4.572 4.120 -0.040 0.000 0.302 264 V C -0.483 175.719 176.094 0.180 0.000 1.035 264 V CA -0.882 61.569 62.300 0.252 0.000 0.873 264 V CB 1.740 33.677 31.823 0.190 0.000 0.992 264 V HN 0.485 nan 8.190 nan 0.000 0.428 265 I N 4.474 125.158 120.570 0.190 0.000 2.498 265 I HA 0.677 4.823 4.170 -0.040 0.000 0.290 265 I C -0.582 175.639 176.117 0.174 0.000 1.032 265 I CA -0.584 60.783 61.300 0.111 0.000 1.073 265 I CB 2.111 40.116 38.000 0.009 0.000 1.251 265 I HN 0.425 nan 8.210 nan 0.000 0.426 266 V N 7.117 127.104 119.914 0.122 0.000 2.760 266 V HA 0.679 4.775 4.120 -0.040 0.000 0.309 266 V C -1.375 174.748 176.094 0.048 0.000 1.077 266 V CA -0.477 61.902 62.300 0.132 0.000 0.910 266 V CB 2.332 34.215 31.823 0.100 0.000 1.008 266 V HN 0.426 nan 8.190 nan 0.000 0.424 267 V N 5.625 125.557 119.914 0.031 0.000 2.513 267 V HA 0.725 4.821 4.120 -0.040 0.000 0.299 267 V C -0.578 175.458 176.094 -0.096 0.000 1.035 267 V CA -0.175 62.090 62.300 -0.057 0.000 0.889 267 V CB 1.865 33.649 31.823 -0.066 0.000 0.988 267 V HN 1.091 nan 8.190 nan 0.000 0.440 268 D N 0.025 120.309 120.400 -0.194 0.000 2.623 268 D HA 0.429 5.045 4.640 -0.040 0.000 0.241 268 D C -0.021 176.085 176.300 -0.322 0.000 1.241 268 D CA -0.445 53.432 54.000 -0.206 0.000 0.788 268 D CB 1.470 42.230 40.800 -0.067 0.000 1.413 268 D HN 0.572 nan 8.370 nan 0.000 0.429 269 H N 0.002 119.058 119.070 -0.023 0.000 2.705 269 H HA 0.131 4.663 4.556 -0.040 0.000 0.269 269 H C -0.325 175.012 175.328 0.015 0.000 0.998 269 H CA 0.028 56.065 56.048 -0.019 0.000 1.193 269 H CB 0.704 30.460 29.762 -0.010 0.000 1.485 269 H HN 0.298 nan 8.280 nan 0.000 0.521 270 D N 1.458 121.924 120.400 0.109 0.000 2.339 270 D HA 0.036 4.652 4.640 -0.040 0.000 0.241 270 D C 1.195 177.549 176.300 0.090 0.000 1.183 270 D CA -0.231 53.836 54.000 0.112 0.000 0.859 270 D CB 1.055 41.913 40.800 0.097 0.000 1.067 270 D HN 0.146 nan 8.370 nan 0.000 0.484 271 L N 4.094 125.393 121.223 0.127 0.000 2.201 271 L HA -0.135 4.181 4.340 -0.040 0.000 0.212 271 L C 2.107 179.000 176.870 0.039 0.000 1.105 271 L CA 0.322 55.197 54.840 0.060 0.000 0.775 271 L CB -0.084 42.029 42.059 0.090 0.000 0.913 271 L HN 0.542 nan 8.230 nan 0.000 0.440 272 I N -0.873 119.747 120.570 0.083 0.000 2.333 272 I HA -0.164 3.982 4.170 -0.040 0.000 0.246 272 I C 2.512 178.692 176.117 0.106 0.000 1.106 272 I CA 1.014 62.356 61.300 0.070 0.000 1.411 272 I CB -0.483 37.610 38.000 0.156 0.000 1.082 272 I HN 0.005 nan 8.210 nan 0.000 0.420 273 V N 1.253 121.229 119.914 0.104 0.000 2.252 273 V HA -0.312 3.784 4.120 -0.040 0.000 0.249 273 V C 2.620 178.761 176.094 0.078 0.000 1.056 273 V CA 1.765 64.117 62.300 0.087 0.000 1.022 273 V CB -0.605 31.249 31.823 0.052 0.000 0.641 273 V HN 0.321 nan 8.190 nan 0.000 0.445 274 L N -0.176 121.067 121.223 0.033 0.000 2.017 274 L HA -0.244 4.072 4.340 -0.040 0.000 0.208 274 L C 2.423 179.294 176.870 0.000 0.000 1.073 274 L CA 2.330 57.171 54.840 0.001 0.000 0.745 274 L CB -0.731 41.302 42.059 -0.043 0.000 0.894 274 L HN 0.462 nan 8.230 nan 0.000 0.432 275 D N -0.969 119.426 120.400 -0.007 0.000 2.158 275 D HA -0.300 4.316 4.640 -0.040 0.000 0.197 275 D C 2.067 178.355 176.300 -0.020 0.000 0.995 275 D CA 1.397 55.375 54.000 -0.036 0.000 0.846 275 D CB -0.076 40.681 40.800 -0.072 0.000 0.941 275 D HN 0.306 nan 8.370 nan 0.000 0.456 276 Y N 0.097 120.373 120.300 -0.040 0.000 2.220 276 Y HA 0.023 4.548 4.550 -0.040 0.000 0.291 276 Y C 1.957 177.839 175.900 -0.031 0.000 1.129 276 Y CA 1.235 59.322 58.100 -0.021 0.000 1.161 276 Y CB -0.006 38.459 38.460 0.009 0.000 0.997 276 Y HN 0.028 nan 8.280 nan 0.000 0.522 277 L N -0.483 120.813 121.223 0.122 0.000 2.209 277 L HA -0.010 4.306 4.340 -0.040 0.000 0.207 277 L C 0.783 177.637 176.870 -0.027 0.000 1.094 277 L CA 0.873 55.750 54.840 0.062 0.000 0.790 277 L CB -0.428 41.657 42.059 0.044 0.000 0.932 277 L HN 0.225 nan 8.230 nan 0.000 0.447 278 T N -4.267 110.265 114.554 -0.037 0.000 2.875 278 T HA 0.173 4.499 4.350 -0.040 0.000 0.284 278 T C 0.391 175.060 174.700 -0.052 0.000 0.995 278 T CA -0.847 61.233 62.100 -0.033 0.000 1.060 278 T CB 1.720 70.576 68.868 -0.020 0.000 0.967 278 T HN -0.005 nan 8.240 nan 0.000 0.476 279 D N 1.569 121.946 120.400 -0.040 0.000 2.201 279 D HA 0.151 4.767 4.640 -0.040 0.000 0.209 279 D C 0.719 177.001 176.300 -0.031 0.000 0.961 279 D CA 0.642 54.616 54.000 -0.043 0.000 0.861 279 D CB 0.356 41.132 40.800 -0.040 0.000 0.997 279 D HN 0.443 nan 8.370 nan 0.000 0.486 280 L N 0.447 121.660 121.223 -0.017 0.000 2.323 280 L HA 0.565 4.881 4.340 -0.040 0.000 0.265 280 L C -0.552 176.317 176.870 -0.002 0.000 1.012 280 L CA -0.804 54.023 54.840 -0.021 0.000 0.820 280 L CB 2.762 44.804 42.059 -0.028 0.000 1.334 280 L HN -0.221 nan 8.230 nan 0.000 0.427 281 I N 0.079 120.637 120.570 -0.019 0.000 2.571 281 I HA 0.285 4.431 4.170 -0.040 0.000 0.289 281 I C -1.187 174.918 176.117 -0.020 0.000 1.115 281 I CA -0.429 60.885 61.300 0.023 0.000 1.045 281 I CB 2.329 40.344 38.000 0.025 0.000 1.238 281 I HN 0.551 nan 8.210 nan 0.000 0.424 282 H N 5.641 124.757 119.070 0.076 0.000 2.457 282 H HA 0.569 5.102 4.556 -0.038 0.000 0.335 282 H C -0.820 174.583 175.328 0.125 0.000 1.115 282 H CA -0.362 55.751 56.048 0.108 0.000 1.219 282 H CB 1.618 31.417 29.762 0.061 0.000 1.471 282 H HN 0.312 nan 8.280 nan 0.000 0.491 283 I N 3.541 124.289 120.570 0.296 0.000 2.385 283 I HA 0.205 4.351 4.170 -0.040 0.000 0.294 283 I C -0.215 176.107 176.117 0.342 0.000 0.988 283 I CA -0.038 61.419 61.300 0.262 0.000 1.265 283 I CB 0.958 39.100 38.000 0.237 0.000 1.388 283 I HN 0.410 nan 8.210 nan 0.000 0.480 284 I N 7.039 127.778 120.570 0.283 0.000 2.354 284 I HA 0.374 4.520 4.170 -0.040 0.000 0.292 284 I C -0.864 175.448 176.117 0.325 0.000 0.989 284 I CA -0.771 60.695 61.300 0.277 0.000 1.188 284 I CB 0.943 39.042 38.000 0.165 0.000 1.342 284 I HN 0.519 nan 8.210 nan 0.000 0.457 285 Y N 4.046 124.428 120.300 0.137 0.000 2.638 285 Y HA 0.980 5.507 4.550 -0.039 0.000 0.339 285 Y C 0.037 175.952 175.900 0.024 0.000 1.084 285 Y CA -0.916 57.244 58.100 0.099 0.000 1.068 285 Y CB 1.450 39.977 38.460 0.112 0.000 1.294 285 Y HN 0.763 nan 8.280 nan 0.000 0.480 286 G N 0.345 109.087 108.800 -0.097 0.000 2.347 286 G HA2 0.203 4.139 3.960 -0.040 0.000 0.224 286 G HA3 0.203 4.139 3.960 -0.040 0.000 0.224 286 G C -1.901 172.711 174.900 -0.480 0.000 1.318 286 G CA -0.572 44.133 45.100 -0.658 0.000 1.016 286 G HN 0.957 nan 8.290 nan 0.000 0.469 287 E N 0.369 120.142 120.200 -0.711 0.000 2.191 287 E HA 0.583 4.909 4.350 -0.040 0.000 0.263 287 E C -0.214 176.346 176.600 -0.066 0.000 0.881 287 E CA -0.459 55.816 56.400 -0.209 0.000 0.757 287 E CB 1.290 30.961 29.700 -0.048 0.000 1.147 287 E HN 0.458 nan 8.360 nan 0.000 0.414 288 S N 2.427 118.131 115.700 0.005 0.000 2.593 288 S HA -0.093 4.353 4.470 -0.040 0.000 0.300 288 S C 0.789 175.439 174.600 0.084 0.000 1.267 288 S CA 0.991 59.215 58.200 0.039 0.000 1.065 288 S CB 0.634 63.849 63.200 0.024 0.000 0.807 288 S HN 0.843 nan 8.310 nan 0.000 0.499 289 S N 1.563 117.328 115.700 0.109 0.000 2.981 289 S HA -0.191 4.255 4.470 -0.040 0.000 0.274 289 S C 0.679 175.481 174.600 0.335 0.000 1.297 289 S CA 1.422 59.721 58.200 0.166 0.000 1.266 289 S CB -1.594 61.647 63.200 0.069 0.000 1.542 289 S HN 0.535 nan 8.310 nan 0.000 0.674 290 V N -0.321 119.804 119.914 0.352 0.000 2.840 290 V HA 0.474 4.570 4.120 -0.040 0.000 0.234 290 V C 0.491 176.765 176.094 0.300 0.000 1.159 290 V CA 1.206 63.689 62.300 0.305 0.000 1.194 290 V CB 0.132 32.104 31.823 0.250 0.000 0.971 290 V HN 1.012 nan 8.190 nan 0.000 0.494 291 Y N -1.391 119.005 120.300 0.160 0.000 2.624 291 Y HA 0.798 5.323 4.550 -0.041 0.000 0.334 291 Y C -0.635 175.358 175.900 0.155 0.000 1.155 291 Y CA -0.642 57.401 58.100 -0.095 0.000 1.046 291 Y CB 1.244 39.722 38.460 0.031 0.000 1.316 291 Y HN 0.083 nan 8.280 nan 0.000 0.457 292 G N 1.927 110.818 108.800 0.151 0.000 2.638 292 G HA2 0.716 4.652 3.960 -0.040 0.000 0.302 292 G HA3 0.716 4.652 3.960 -0.040 0.000 0.302 292 G C -1.920 173.113 174.900 0.222 0.000 1.365 292 G CA -1.531 43.664 45.100 0.158 0.000 0.987 292 G HN 0.735 nan 8.290 nan 0.000 0.495 293 R N 0.976 121.456 120.500 -0.033 0.000 2.628 293 R HA 0.560 4.876 4.340 -0.040 0.000 0.288 293 R C -1.142 175.137 176.300 -0.035 0.000 0.980 293 R CA -0.862 55.214 56.100 -0.041 0.000 0.891 293 R CB 2.760 32.879 30.300 -0.302 0.000 1.188 293 R HN 0.310 nan 8.270 nan 0.000 0.450 294 V N 2.487 122.484 119.914 0.138 0.000 2.432 294 V HA 0.140 4.236 4.120 -0.040 0.000 0.275 294 V C 0.861 177.140 176.094 0.308 0.000 1.043 294 V CA -0.504 61.923 62.300 0.211 0.000 0.925 294 V CB 1.238 33.131 31.823 0.118 0.000 0.985 294 V HN 0.987 nan 8.190 nan 0.000 0.466 295 S N 4.893 120.835 115.700 0.404 0.000 2.606 295 S HA 0.280 4.726 4.470 -0.040 0.000 0.257 295 S C 0.178 174.911 174.600 0.223 0.000 1.327 295 S CA -0.662 57.732 58.200 0.323 0.000 0.984 295 S CB 0.388 63.781 63.200 0.320 0.000 0.941 295 S HN 0.849 nan 8.310 nan 0.000 0.576 296 K N 0.174 120.572 120.400 -0.004 0.000 2.234 296 K HA 0.220 4.516 4.320 -0.040 0.000 0.251 296 K C 0.199 176.491 176.600 -0.513 0.000 1.011 296 K CA -0.376 55.803 56.287 -0.179 0.000 0.889 296 K CB 0.051 32.360 32.500 -0.318 0.000 1.011 296 K HN 0.464 nan 8.250 nan 0.000 0.505 297 S N 0.629 115.949 115.700 -0.633 0.000 2.531 297 S HA 0.130 4.576 4.470 -0.040 0.000 0.279 297 S C -1.225 173.002 174.600 -0.622 0.000 1.305 297 S CA -0.467 57.231 58.200 -0.837 0.000 1.058 297 S CB -0.243 62.672 63.200 -0.475 0.000 0.899 297 S HN 0.422 nan 8.310 nan 0.000 0.493 298 Y N 1.798 121.939 120.300 -0.265 0.000 2.509 298 Y HA 0.601 5.127 4.550 -0.040 0.000 0.341 298 Y C 0.649 176.476 175.900 -0.122 0.000 1.038 298 Y CA -0.787 57.225 58.100 -0.146 0.000 1.089 298 Y CB 1.381 39.775 38.460 -0.111 0.000 1.241 298 Y HN 0.835 nan 8.280 nan 0.000 0.468 299 A N 1.285 124.155 122.820 0.082 0.000 2.531 299 A HA 0.363 4.659 4.320 -0.040 0.000 0.236 299 A C 1.398 178.994 177.584 0.021 0.000 1.062 299 A CA 0.384 52.435 52.037 0.022 0.000 0.760 299 A CB -0.317 18.688 19.000 0.008 0.000 0.995 299 A HN 1.104 nan 8.150 nan 0.000 0.501 300 A N 2.097 124.910 122.820 -0.011 0.000 1.869 300 A HA -0.253 4.043 4.320 -0.040 0.000 0.218 300 A C 2.242 179.804 177.584 -0.036 0.000 1.203 300 A CA 2.185 54.208 52.037 -0.024 0.000 0.638 300 A CB -0.632 18.343 19.000 -0.042 0.000 0.831 300 A HN 0.981 nan 8.150 nan 0.000 0.450 301 R N -0.540 119.931 120.500 -0.047 0.000 2.103 301 R HA -0.133 4.183 4.340 -0.040 0.000 0.242 301 R C 1.944 178.208 176.300 -0.061 0.000 1.142 301 R CA 2.074 58.137 56.100 -0.061 0.000 0.960 301 R CB -0.478 29.785 30.300 -0.063 0.000 0.858 301 R HN 0.348 nan 8.270 nan 0.000 0.439 302 V N 0.200 120.084 119.914 -0.050 0.000 2.379 302 V HA -0.100 3.996 4.120 -0.040 0.000 0.245 302 V C 2.454 178.450 176.094 -0.165 0.000 1.044 302 V CA 1.933 64.183 62.300 -0.083 0.000 1.036 302 V CB -0.752 31.051 31.823 -0.033 0.000 0.664 302 V HN 0.655 nan 8.190 nan 0.000 0.453 303 G N -0.195 108.537 108.800 -0.114 0.000 2.418 303 G HA2 -0.216 3.720 3.960 -0.040 0.000 0.217 303 G HA3 -0.216 3.720 3.960 -0.040 0.000 0.217 303 G C 1.594 176.445 174.900 -0.082 0.000 1.158 303 G CA 0.957 45.970 45.100 -0.145 0.000 0.771 303 G HN 0.483 nan 8.290 nan 0.000 0.545 304 I N 0.737 121.280 120.570 -0.045 0.000 2.353 304 I HA -0.108 4.039 4.170 -0.040 0.000 0.248 304 I C 2.420 178.565 176.117 0.047 0.000 1.119 304 I CA 0.510 61.811 61.300 0.001 0.000 1.417 304 I CB -0.115 37.860 38.000 -0.042 0.000 1.078 304 I HN 0.040 nan 8.210 nan 0.000 0.421 305 N N 1.055 119.738 118.700 -0.030 0.000 2.166 305 N HA -0.163 4.553 4.740 -0.040 0.000 0.186 305 N C 1.454 176.935 175.510 -0.048 0.000 1.019 305 N CA 1.417 54.445 53.050 -0.036 0.000 0.856 305 N CB -0.558 37.892 38.487 -0.061 0.000 0.993 305 N HN 0.480 nan 8.380 nan 0.000 0.426 306 N N -0.425 118.210 118.700 -0.108 0.000 2.216 306 N HA -0.077 4.639 4.740 -0.040 0.000 0.183 306 N C 1.518 176.981 175.510 -0.078 0.000 1.017 306 N CA 0.334 53.294 53.050 -0.151 0.000 0.861 306 N CB -0.142 38.124 38.487 -0.367 0.000 0.986 306 N HN 0.125 nan 8.380 nan 0.000 0.428 307 F N 2.194 122.053 119.950 -0.152 0.000 2.069 307 F HA -0.127 4.376 4.527 -0.040 0.000 0.298 307 F C 1.822 177.564 175.800 -0.097 0.000 1.113 307 F CA 1.305 59.243 58.000 -0.103 0.000 1.214 307 F CB -0.386 38.567 39.000 -0.078 0.000 0.978 307 F HN -0.073 nan 8.300 nan 0.000 0.474 308 L N 0.190 121.338 121.223 -0.125 0.000 2.079 308 L HA -0.249 4.067 4.340 -0.040 0.000 0.210 308 L C 2.354 179.082 176.870 -0.237 0.000 1.081 308 L CA 1.768 56.460 54.840 -0.246 0.000 0.752 308 L CB -0.744 41.301 42.059 -0.023 0.000 0.896 308 L HN 0.124 nan 8.230 nan 0.000 0.433 309 K N -0.130 120.185 120.400 -0.142 0.000 2.288 309 K HA 0.033 4.329 4.320 -0.040 0.000 0.201 309 K C 1.231 177.766 176.600 -0.108 0.000 1.048 309 K CA 0.711 56.942 56.287 -0.094 0.000 0.956 309 K CB -0.095 32.386 32.500 -0.031 0.000 0.746 309 K HN 0.413 nan 8.250 nan 0.000 0.461 310 G N 0.894 109.589 108.800 -0.175 0.000 2.160 310 G HA2 -0.299 3.637 3.960 -0.040 0.000 0.244 310 G HA3 -0.299 3.637 3.960 -0.040 0.000 0.244 310 G C -0.722 174.172 174.900 -0.010 0.000 1.022 310 G CA 0.213 45.218 45.100 -0.159 0.000 0.741 310 G HN 0.344 nan 8.290 nan 0.000 0.508 311 Y N -0.372 119.836 120.300 -0.154 0.000 2.396 311 Y HA 0.622 5.148 4.550 -0.039 0.000 0.332 311 Y C -0.686 175.125 175.900 -0.147 0.000 1.034 311 Y CA -1.541 56.480 58.100 -0.131 0.000 1.057 311 Y CB 1.234 39.633 38.460 -0.102 0.000 1.220 311 Y HN 0.151 nan 8.280 nan 0.000 0.440 312 L N 9.601 130.339 121.223 -0.810 0.000 2.264 312 L HA 0.418 4.734 4.340 -0.040 0.000 0.287 312 L C -1.927 174.427 176.870 -0.860 0.000 1.039 312 L CA -1.761 52.689 54.840 -0.651 0.000 0.829 312 L CB 1.340 43.172 42.059 -0.379 0.000 1.211 312 L HN 0.525 nan 8.230 nan 0.000 0.427 313 P HA -0.221 nan 4.420 nan 0.000 0.215 313 P C 1.478 178.730 177.300 -0.080 0.000 1.157 313 P CA 1.518 64.485 63.100 -0.221 0.000 0.874 313 P CB 0.351 32.072 31.700 0.035 0.000 0.790 314 A N -0.314 122.522 122.820 0.027 0.000 1.902 314 A HA -0.213 4.083 4.320 -0.040 0.000 0.217 314 A C 1.993 179.568 177.584 -0.015 0.000 1.181 314 A CA 1.837 53.888 52.037 0.024 0.000 0.623 314 A CB -1.244 17.763 19.000 0.012 0.000 0.818 314 A HN 0.131 nan 8.150 nan 0.000 0.443 315 E N -0.848 119.322 120.200 -0.050 0.000 2.435 315 E HA 0.010 4.336 4.350 -0.040 0.000 0.195 315 E C 0.342 176.897 176.600 -0.075 0.000 1.029 315 E CA 0.378 56.750 56.400 -0.045 0.000 0.865 315 E CB -0.108 29.553 29.700 -0.065 0.000 0.833 315 E HN 0.549 nan 8.360 nan 0.000 0.510 316 N N 0.284 118.900 118.700 -0.140 0.000 2.708 316 N HA -0.215 4.501 4.740 -0.040 0.000 0.255 316 N C -1.350 174.127 175.510 -0.054 0.000 1.046 316 N CA 0.430 53.440 53.050 -0.066 0.000 0.715 316 N CB -0.849 37.670 38.487 0.053 0.000 0.895 316 N HN 0.096 nan 8.380 nan 0.000 0.545 317 M N 0.852 120.290 119.600 -0.270 0.000 2.165 317 M HA 0.358 4.814 4.480 -0.040 0.000 0.283 317 M C -0.729 175.513 176.300 -0.097 0.000 0.978 317 M CA -0.841 54.365 55.300 -0.157 0.000 0.948 317 M CB 1.305 33.733 32.600 -0.286 0.000 1.599 317 M HN 0.100 nan 8.290 nan 0.000 0.450 318 K N 5.076 125.541 120.400 0.108 0.000 2.262 318 K HA 0.296 4.592 4.320 -0.040 0.000 0.288 318 K C 0.559 177.189 176.600 0.050 0.000 1.090 318 K CA 0.113 56.483 56.287 0.138 0.000 0.918 318 K CB -0.350 32.228 32.500 0.130 0.000 1.139 318 K HN 0.780 nan 8.250 nan 0.000 0.462 319 I N 0.381 120.948 120.570 -0.005 0.000 3.883 319 I HA 0.297 4.443 4.170 -0.040 0.000 0.326 319 I C 0.215 176.342 176.117 0.018 0.000 1.283 319 I CA -0.269 61.041 61.300 0.016 0.000 1.161 319 I CB 0.221 38.205 38.000 -0.027 0.000 1.012 319 I HN 0.331 nan 8.210 nan 0.000 0.421 320 R N 1.418 121.909 120.500 -0.014 0.000 2.561 320 R HA 0.353 4.669 4.340 -0.040 0.000 0.266 320 R C -2.343 173.940 176.300 -0.028 0.000 1.091 320 R CA -1.094 54.985 56.100 -0.036 0.000 0.927 320 R CB 2.002 32.235 30.300 -0.112 0.000 1.240 320 R HN -0.216 nan 8.270 nan 0.000 0.449 321 P HA -0.051 nan 4.420 nan 0.000 0.229 321 P C -0.687 176.592 177.300 -0.035 0.000 1.160 321 P CA 0.977 64.067 63.100 -0.017 0.000 0.777 321 P CB 0.243 31.937 31.700 -0.010 0.000 0.814 322 D N -1.128 119.241 120.400 -0.052 0.000 2.493 322 D HA 0.271 4.887 4.640 -0.040 0.000 0.239 322 D C -0.781 175.462 176.300 -0.094 0.000 1.049 322 D CA -0.763 53.200 54.000 -0.061 0.000 1.008 322 D CB 2.119 42.890 40.800 -0.049 0.000 1.398 322 D HN -0.090 nan 8.370 nan 0.000 0.513 323 E N -0.048 120.099 120.200 -0.087 0.000 2.222 323 E HA 0.434 4.760 4.350 -0.040 0.000 0.272 323 E C -0.634 175.894 176.600 -0.120 0.000 0.982 323 E CA -0.818 55.516 56.400 -0.111 0.000 0.842 323 E CB 1.480 31.137 29.700 -0.072 0.000 1.144 323 E HN 0.350 nan 8.360 nan 0.000 0.397 324 I N 4.539 124.995 120.570 -0.190 0.000 2.287 324 I HA 0.172 4.318 4.170 -0.040 0.000 0.290 324 I C -0.420 175.629 176.117 -0.115 0.000 1.069 324 I CA -0.309 60.846 61.300 -0.241 0.000 1.237 324 I CB 0.528 38.215 38.000 -0.522 0.000 1.418 324 I HN 0.189 nan 8.210 nan 0.000 0.481 325 K N 6.457 126.853 120.400 -0.006 0.000 2.206 325 K HA 0.589 4.885 4.320 -0.040 0.000 0.264 325 K C -1.022 175.612 176.600 0.056 0.000 0.967 325 K CA -0.593 55.735 56.287 0.068 0.000 0.844 325 K CB 1.577 34.106 32.500 0.048 0.000 1.099 325 K HN 0.144 nan 8.250 nan 0.000 0.441 326 F N 1.931 121.968 119.950 0.146 0.000 2.403 326 F HA 0.344 4.847 4.527 -0.040 0.000 0.326 326 F C 0.856 176.712 175.800 0.094 0.000 1.081 326 F CA -0.807 57.296 58.000 0.171 0.000 1.041 326 F CB 0.915 40.005 39.000 0.150 0.000 1.234 326 F HN 0.536 nan 8.300 nan 0.000 0.503 327 M N 1.765 121.524 119.600 0.265 0.000 2.347 327 M HA -0.212 4.244 4.480 -0.040 0.000 0.198 327 M C -1.535 174.818 176.300 0.089 0.000 0.549 327 M CA 0.423 55.820 55.300 0.162 0.000 0.481 327 M CB -1.882 30.811 32.600 0.154 0.000 1.393 327 M HN 0.343 nan 8.290 nan 0.000 0.905 328 L N -0.195 121.058 121.223 0.049 0.000 2.332 328 L HA 0.706 5.022 4.340 -0.040 0.000 0.269 328 L C 0.460 177.331 176.870 0.001 0.000 1.016 328 L CA -0.747 54.103 54.840 0.016 0.000 0.809 328 L CB 2.086 44.141 42.059 -0.007 0.000 1.280 328 L HN 0.270 nan 8.230 nan 0.000 0.447 341 K N 1.863 122.267 120.400 0.007 0.000 2.237 341 K HA 0.300 4.596 4.320 -0.040 0.000 0.270 341 K C -0.363 176.247 176.600 0.016 0.000 1.015 341 K CA -0.096 56.197 56.287 0.010 0.000 0.949 341 K CB 0.535 33.042 32.500 0.012 0.000 0.976 341 K HN -0.159 nan 8.250 nan 0.000 0.472 342 T N 2.890 117.453 114.554 0.015 0.000 2.834 342 T HA 0.043 4.369 4.350 -0.040 0.000 0.298 342 T C 1.072 175.797 174.700 0.042 0.000 0.966 342 T CA -0.180 61.935 62.100 0.024 0.000 1.141 342 T CB 0.885 69.758 68.868 0.008 0.000 0.905 342 T HN 0.636 nan 8.240 nan 0.000 0.535 343 K N 2.976 123.415 120.400 0.066 0.000 2.284 343 K HA 0.210 4.506 4.320 -0.040 0.000 0.198 343 K C 0.675 177.340 176.600 0.108 0.000 1.048 343 K CA 0.428 56.762 56.287 0.078 0.000 0.987 343 K CB 0.264 32.813 32.500 0.083 0.000 0.800 343 K HN 0.796 nan 8.250 nan 0.000 0.486 344 M N -1.170 118.520 119.600 0.150 0.000 2.603 344 M HA 0.411 4.868 4.480 -0.040 0.000 0.275 344 M C -2.001 174.441 176.300 0.238 0.000 1.226 344 M CA -0.981 54.447 55.300 0.213 0.000 0.870 344 M CB 2.285 35.055 32.600 0.284 0.000 1.716 344 M HN -0.222 nan 8.290 nan 0.000 0.482 345 K N 1.574 122.123 120.400 0.249 0.000 2.523 345 K HA 0.726 5.022 4.320 -0.040 0.000 0.257 345 K C -2.522 174.246 176.600 0.280 0.000 0.932 345 K CA -0.467 55.865 56.287 0.076 0.000 0.812 345 K CB 2.136 34.644 32.500 0.014 0.000 1.326 345 K HN 0.839 nan 8.250 nan 0.000 0.433 346 W N 1.448 122.804 121.300 0.094 0.000 3.022 346 W HA 0.445 5.082 4.660 -0.040 0.000 0.335 346 W C -0.251 176.305 176.519 0.062 0.000 1.133 346 W CA -0.976 56.420 57.345 0.085 0.000 1.219 346 W CB 0.337 29.875 29.460 0.129 0.000 1.409 346 W HN 0.599 nan 8.180 nan 0.000 0.507 347 T N -0.700 113.961 114.554 0.179 0.000 2.726 347 T HA 0.183 4.509 4.350 -0.040 0.000 0.294 347 T C 0.292 175.094 174.700 0.170 0.000 1.013 347 T CA -0.625 61.531 62.100 0.093 0.000 0.996 347 T CB 0.743 69.656 68.868 0.074 0.000 1.016 347 T HN 0.729 nan 8.240 nan 0.000 0.529 348 K N 0.248 120.700 120.400 0.085 0.000 2.530 348 K HA 0.096 4.392 4.320 -0.040 0.000 0.280 348 K C -0.847 175.816 176.600 0.105 0.000 1.004 348 K CA 0.231 56.566 56.287 0.080 0.000 1.071 348 K CB -0.294 32.219 32.500 0.022 0.000 0.876 348 K HN 0.526 nan 8.250 nan 0.000 0.487 349 I N 6.251 126.884 120.570 0.105 0.000 2.406 349 I HA 0.314 4.460 4.170 -0.040 0.000 0.290 349 I C -0.479 175.659 176.117 0.036 0.000 0.999 349 I CA -0.538 60.819 61.300 0.096 0.000 1.124 349 I CB 1.478 39.573 38.000 0.158 0.000 1.289 349 I HN 0.481 nan 8.210 nan 0.000 0.441 350 I N 6.254 126.842 120.570 0.029 0.000 2.530 350 I HA 0.520 4.666 4.170 -0.040 0.000 0.297 350 I C -0.481 175.646 176.117 0.016 0.000 1.011 350 I CA -0.748 60.552 61.300 0.000 0.000 1.107 350 I CB 1.904 39.895 38.000 -0.015 0.000 1.285 350 I HN 0.350 nan 8.210 nan 0.000 0.436 351 K N 5.359 125.761 120.400 0.003 0.000 2.565 351 K HA 0.373 4.669 4.320 -0.040 0.000 0.251 351 K C -1.375 175.223 176.600 -0.004 0.000 0.956 351 K CA -0.748 55.556 56.287 0.028 0.000 0.809 351 K CB 1.553 34.105 32.500 0.087 0.000 1.267 351 K HN 0.486 nan 8.250 nan 0.000 0.438 352 K N 5.191 125.597 120.400 0.010 0.000 2.235 352 K HA 0.491 4.787 4.320 -0.040 0.000 0.266 352 K C -1.131 175.513 176.600 0.075 0.000 0.980 352 K CA -0.581 55.710 56.287 0.006 0.000 0.849 352 K CB 0.680 33.176 32.500 -0.006 0.000 1.098 352 K HN 0.583 nan 8.250 nan 0.000 0.445 353 L N 5.354 126.664 121.223 0.145 0.000 2.388 353 L HA 0.374 4.690 4.340 -0.040 0.000 0.267 353 L C 0.772 177.738 176.870 0.159 0.000 0.995 353 L CA -0.471 54.468 54.840 0.166 0.000 0.864 353 L CB 1.244 43.435 42.059 0.220 0.000 1.216 353 L HN 1.133 nan 8.230 nan 0.000 0.430 354 G N 2.816 111.675 108.800 0.098 0.000 2.629 354 G HA2 -0.422 3.514 3.960 -0.040 0.000 0.313 354 G HA3 -0.422 3.514 3.960 -0.040 0.000 0.313 354 G C 0.702 175.656 174.900 0.089 0.000 1.217 354 G CA 0.690 45.839 45.100 0.082 0.000 0.994 354 G HN 0.769 nan 8.290 nan 0.000 0.549 355 D N 0.469 120.932 120.400 0.106 0.000 2.183 355 D HA 0.086 4.702 4.640 -0.040 0.000 0.203 355 D C 1.316 177.701 176.300 0.142 0.000 0.969 355 D CA 1.143 55.206 54.000 0.104 0.000 0.842 355 D CB -0.271 40.585 40.800 0.095 0.000 0.957 355 D HN 0.428 nan 8.370 nan 0.000 0.484 356 F N 2.071 122.038 119.950 0.030 0.000 2.456 356 F HA 0.249 4.753 4.527 -0.040 0.000 0.358 356 F C -0.015 175.807 175.800 0.036 0.000 1.095 356 F CA -0.468 57.554 58.000 0.036 0.000 1.216 356 F CB 0.637 39.663 39.000 0.045 0.000 1.125 356 F HN -0.228 nan 8.300 nan 0.000 0.549 357 Q N 6.743 126.118 119.800 -0.709 0.000 2.316 357 Q HA 0.419 4.735 4.340 -0.040 0.000 0.264 357 Q C -1.576 173.839 176.000 -0.976 0.000 0.987 357 Q CA -1.133 54.299 55.803 -0.617 0.000 0.852 357 Q CB 2.742 31.300 28.738 -0.301 0.000 1.287 357 Q HN 0.699 nan 8.270 nan 0.000 0.448 358 L N 2.782 123.639 121.223 -0.611 0.000 2.341 358 L HA 0.542 4.858 4.340 -0.040 0.000 0.278 358 L C -1.396 175.374 176.870 -0.166 0.000 1.005 358 L CA -0.646 53.989 54.840 -0.342 0.000 0.818 358 L CB 1.901 43.971 42.059 0.018 0.000 1.259 358 L HN 0.345 nan 8.230 nan 0.000 0.418 359 V N 5.574 125.392 119.914 -0.160 0.000 2.483 359 V HA 0.596 4.693 4.120 -0.040 0.000 0.297 359 V C -0.606 175.368 176.094 -0.200 0.000 1.027 359 V CA -0.700 61.517 62.300 -0.138 0.000 0.855 359 V CB 1.811 33.558 31.823 -0.127 0.000 0.995 359 V HN 0.518 nan 8.190 nan 0.000 0.424 360 V N 3.215 123.024 119.914 -0.175 0.000 2.495 360 V HA 0.446 4.542 4.120 -0.040 0.000 0.298 360 V C -0.367 175.673 176.094 -0.091 0.000 1.031 360 V CA -0.733 61.407 62.300 -0.268 0.000 0.871 360 V CB 1.972 33.522 31.823 -0.455 0.000 0.988 360 V HN 0.823 nan 8.190 nan 0.000 0.432 361 D N 3.614 123.959 120.400 -0.092 0.000 2.382 361 D HA 0.080 4.696 4.640 -0.040 0.000 0.240 361 D C 0.591 176.931 176.300 0.066 0.000 1.146 361 D CA 0.102 54.088 54.000 -0.022 0.000 0.897 361 D CB 0.543 41.310 40.800 -0.055 0.000 1.197 361 D HN 0.753 nan 8.370 nan 0.000 0.432 362 N N 0.128 118.818 118.700 -0.018 0.000 2.307 362 N HA 0.161 4.877 4.740 -0.040 0.000 0.230 362 N C 0.216 175.472 175.510 -0.423 0.000 1.297 362 N CA -0.089 52.865 53.050 -0.161 0.000 0.884 362 N CB 0.806 39.205 38.487 -0.146 0.000 1.115 362 N HN 0.435 nan 8.380 nan 0.000 0.436 363 G N -0.783 107.383 108.800 -1.056 0.000 2.548 363 G HA2 0.493 4.429 3.960 -0.040 0.000 0.301 363 G HA3 0.493 4.429 3.960 -0.040 0.000 0.301 363 G C -1.950 172.047 174.900 -1.506 0.000 1.349 363 G CA -0.674 43.710 45.100 -1.192 0.000 0.792 363 G HN 0.951 nan 8.290 nan 0.000 0.481 364 E N -1.865 117.689 120.200 -1.077 0.000 2.423 364 E HA 0.712 5.038 4.350 -0.040 0.000 0.280 364 E C -1.017 175.513 176.600 -0.116 0.000 1.030 364 E CA -1.058 55.005 56.400 -0.561 0.000 0.812 364 E CB 1.800 31.342 29.700 -0.263 0.000 1.313 364 E HN 1.469 nan 8.360 nan 0.000 0.456 365 A N 1.375 124.279 122.820 0.140 0.000 2.422 365 A HA 0.661 4.957 4.320 -0.040 0.000 0.302 365 A C -1.176 176.463 177.584 0.091 0.000 1.041 365 A CA -0.928 51.210 52.037 0.168 0.000 0.708 365 A CB 1.482 20.643 19.000 0.269 0.000 1.257 365 A HN 0.424 nan 8.150 nan 0.000 0.414 366 K N 1.211 121.637 120.400 0.044 0.000 2.098 366 K HA 0.382 4.678 4.320 -0.040 0.000 0.257 366 K C -0.032 176.588 176.600 0.034 0.000 0.999 366 K CA -0.297 56.009 56.287 0.031 0.000 0.924 366 K CB 0.647 33.154 32.500 0.012 0.000 1.028 366 K HN 0.743 nan 8.250 nan 0.000 0.466 367 E N 0.498 120.718 120.200 0.034 0.000 2.529 367 E HA -0.048 4.278 4.350 -0.040 0.000 0.259 367 E C 0.744 177.357 176.600 0.022 0.000 0.966 367 E CA 1.185 57.606 56.400 0.035 0.000 0.937 367 E CB 0.198 29.916 29.700 0.029 0.000 0.923 367 E HN 0.824 nan 8.360 nan 0.000 0.468 368 G N 3.315 112.132 108.800 0.028 0.000 2.225 368 G HA2 -0.347 3.589 3.960 -0.040 0.000 0.254 368 G HA3 -0.347 3.589 3.960 -0.040 0.000 0.254 368 G C 0.272 175.168 174.900 -0.006 0.000 0.988 368 G CA 0.494 45.599 45.100 0.010 0.000 0.625 368 G HN 0.603 nan 8.290 nan 0.000 0.527 369 E N 0.354 120.549 120.200 -0.008 0.000 2.331 369 E HA 0.550 4.876 4.350 -0.040 0.000 0.272 369 E C -0.104 176.458 176.600 -0.062 0.000 1.036 369 E CA -0.759 55.623 56.400 -0.031 0.000 0.864 369 E CB 0.398 30.083 29.700 -0.025 0.000 1.035 369 E HN 0.338 nan 8.360 nan 0.000 0.408 370 I N 5.175 125.705 120.570 -0.065 0.000 2.354 370 I HA 0.236 4.382 4.170 -0.040 0.000 0.292 370 I C -0.379 175.687 176.117 -0.085 0.000 0.989 370 I CA -0.668 60.583 61.300 -0.082 0.000 1.188 370 I CB 1.231 39.199 38.000 -0.052 0.000 1.342 370 I HN 0.412 nan 8.210 nan 0.000 0.457 371 I N 5.529 125.997 120.570 -0.169 0.000 2.330 371 I HA 0.388 4.534 4.170 -0.040 0.000 0.289 371 I C 0.689 176.836 176.117 0.051 0.000 1.001 371 I CA -0.236 61.004 61.300 -0.100 0.000 1.193 371 I CB 1.079 38.895 38.000 -0.307 0.000 1.345 371 I HN 0.589 nan 8.210 nan 0.000 0.461 372 G N 6.753 115.645 108.800 0.153 0.000 2.420 372 G HA2 0.671 4.607 3.960 -0.040 0.000 0.284 372 G HA3 0.671 4.607 3.960 -0.040 0.000 0.284 372 G C -0.553 174.483 174.900 0.227 0.000 1.177 372 G CA -0.417 44.868 45.100 0.307 0.000 0.841 372 G HN 0.534 nan 8.290 nan 0.000 0.527 373 I N 1.250 121.980 120.570 0.267 0.000 2.433 373 I HA 0.454 4.600 4.170 -0.040 0.000 0.292 373 I C -0.657 175.448 176.117 -0.019 0.000 1.001 373 I CA -0.794 60.603 61.300 0.163 0.000 1.119 373 I CB 1.989 40.123 38.000 0.223 0.000 1.289 373 I HN 0.445 nan 8.210 nan 0.000 0.438 374 L N 4.269 125.419 121.223 -0.123 0.000 2.434 374 L HA 1.136 5.452 4.340 -0.040 0.000 0.260 374 L C -0.475 176.334 176.870 -0.102 0.000 0.983 374 L CA -0.244 54.444 54.840 -0.253 0.000 0.820 374 L CB 1.887 43.581 42.059 -0.609 0.000 1.361 374 L HN 0.681 nan 8.230 nan 0.000 0.410 375 G N 0.514 109.304 108.800 -0.017 0.000 2.316 375 G HA2 0.505 4.441 3.960 -0.040 0.000 0.296 375 G HA3 0.505 4.441 3.960 -0.040 0.000 0.296 375 G C -3.443 171.608 174.900 0.252 0.000 1.399 375 G CA -0.525 44.688 45.100 0.189 0.000 0.833 375 G HN 0.621 nan 8.290 nan 0.000 0.565 376 P HA 0.168 nan 4.420 nan 0.000 0.271 376 P C -0.380 177.013 177.300 0.155 0.000 1.233 376 P CA -0.378 62.840 63.100 0.196 0.000 0.789 376 P CB 0.589 32.375 31.700 0.144 0.000 0.951 377 N N -0.237 118.511 118.700 0.081 0.000 2.482 377 N HA 0.315 5.031 4.740 -0.040 0.000 0.260 377 N C 1.402 176.921 175.510 0.016 0.000 1.236 377 N CA 1.080 54.163 53.050 0.056 0.000 0.938 377 N CB -0.245 38.249 38.487 0.011 0.000 1.128 377 N HN 0.765 nan 8.380 nan 0.000 0.448 378 G N 0.105 108.881 108.800 -0.040 0.000 2.131 378 G HA2 -0.240 3.696 3.960 -0.040 0.000 0.223 378 G HA3 -0.240 3.696 3.960 -0.040 0.000 0.223 378 G C 0.489 175.286 174.900 -0.171 0.000 0.990 378 G CA -0.094 44.931 45.100 -0.124 0.000 0.671 378 G HN 0.507 nan 8.290 nan 0.000 0.521 379 I N -0.043 120.500 120.570 -0.046 0.000 4.181 379 I HA 0.512 4.658 4.170 -0.040 0.000 0.331 379 I C 1.854 178.207 176.117 0.393 0.000 1.312 379 I CA 1.186 62.606 61.300 0.200 0.000 1.146 379 I CB 0.636 38.788 38.000 0.254 0.000 1.074 379 I HN 1.157 nan 8.210 nan 0.000 0.402 380 G N 0.361 109.208 108.800 0.079 0.000 2.175 380 G HA2 -0.234 3.703 3.960 -0.040 0.000 0.182 380 G HA3 -0.234 3.703 3.960 -0.040 0.000 0.182 380 G C 1.208 176.137 174.900 0.047 0.000 1.003 380 G CA 0.308 45.569 45.100 0.269 0.000 0.666 380 G HN 0.325 nan 8.290 nan 0.000 0.506 381 K N -0.011 120.126 120.400 -0.439 0.000 2.009 381 K HA -0.057 4.239 4.320 -0.040 0.000 0.210 381 K C 2.454 178.970 176.600 -0.140 0.000 1.049 381 K CA 1.862 57.776 56.287 -0.622 0.000 0.929 381 K CB -0.426 31.694 32.500 -0.633 0.000 0.714 381 K HN 0.264 nan 8.250 nan 0.000 0.440 382 T N 1.012 115.518 114.554 -0.079 0.000 2.788 382 T HA -0.117 4.209 4.350 -0.040 0.000 0.268 382 T C 1.961 176.674 174.700 0.023 0.000 1.044 382 T CA 1.747 63.844 62.100 -0.004 0.000 1.139 382 T CB -0.388 68.488 68.868 0.014 0.000 0.867 382 T HN 0.292 nan 8.240 nan 0.000 0.454 383 T N 1.861 116.451 114.554 0.060 0.000 2.720 383 T HA -0.086 4.240 4.350 -0.040 0.000 0.268 383 T C 1.509 176.289 174.700 0.133 0.000 1.037 383 T CA 1.065 63.233 62.100 0.113 0.000 1.144 383 T CB -0.439 68.556 68.868 0.211 0.000 0.864 383 T HN 0.347 nan 8.240 nan 0.000 0.444 384 F N 2.392 122.349 119.950 0.012 0.000 2.084 384 F HA 0.114 4.617 4.527 -0.040 0.000 0.296 384 F C 2.495 178.188 175.800 -0.177 0.000 1.111 384 F CA 0.678 58.663 58.000 -0.026 0.000 1.224 384 F CB -1.191 37.880 39.000 0.118 0.000 0.991 384 F HN 0.150 nan 8.300 nan 0.000 0.471 385 A N 0.945 123.566 122.820 -0.332 0.000 1.915 385 A HA -0.314 3.982 4.320 -0.040 0.000 0.220 385 A C 2.410 179.709 177.584 -0.476 0.000 1.198 385 A CA 2.449 54.221 52.037 -0.441 0.000 0.647 385 A CB -0.981 17.938 19.000 -0.136 0.000 0.825 385 A HN 0.517 nan 8.150 nan 0.000 0.456 386 R N -1.055 119.272 120.500 -0.288 0.000 2.115 386 R HA 0.022 4.338 4.340 -0.040 0.000 0.230 386 R C 2.030 178.166 176.300 -0.273 0.000 1.111 386 R CA 1.357 57.293 56.100 -0.274 0.000 0.976 386 R CB -0.401 29.839 30.300 -0.099 0.000 0.870 386 R HN 0.626 nan 8.270 nan 0.000 0.445 387 I N 0.721 121.145 120.570 -0.242 0.000 2.252 387 I HA -0.276 3.870 4.170 -0.040 0.000 0.245 387 I C 2.034 177.953 176.117 -0.330 0.000 1.102 387 I CA 1.241 62.414 61.300 -0.211 0.000 1.385 387 I CB -0.115 37.827 38.000 -0.096 0.000 1.064 387 I HN 0.150 nan 8.210 nan 0.000 0.414 388 L N 0.227 121.121 121.223 -0.549 0.000 2.201 388 L HA -0.104 4.212 4.340 -0.040 0.000 0.212 388 L C 2.156 178.768 176.870 -0.431 0.000 1.105 388 L CA 0.809 55.298 54.840 -0.586 0.000 0.775 388 L CB -0.429 41.085 42.059 -0.908 0.000 0.913 388 L HN 0.272 nan 8.230 nan 0.000 0.440 389 V N -3.547 116.088 119.914 -0.465 0.000 3.596 389 V HA 0.428 4.524 4.120 -0.040 0.000 0.289 389 V C 1.344 177.274 176.094 -0.274 0.000 1.336 389 V CA 0.393 62.445 62.300 -0.414 0.000 1.137 389 V CB -0.404 31.013 31.823 -0.676 0.000 0.966 389 V HN 0.477 nan 8.190 nan 0.000 0.428 390 G N 0.487 109.153 108.800 -0.222 0.000 2.155 390 G HA2 -0.334 3.602 3.960 -0.040 0.000 0.257 390 G HA3 -0.334 3.602 3.960 -0.040 0.000 0.257 390 G C 0.640 175.473 174.900 -0.111 0.000 0.983 390 G CA 0.851 45.869 45.100 -0.137 0.000 0.676 390 G HN 0.572 nan 8.290 nan 0.000 0.528 391 E N -0.874 119.241 120.200 -0.142 0.000 2.150 391 E HA 0.149 4.475 4.350 -0.040 0.000 0.193 391 E C 1.088 177.657 176.600 -0.052 0.000 0.985 391 E CA 0.665 57.015 56.400 -0.083 0.000 0.814 391 E CB 0.151 29.799 29.700 -0.086 0.000 0.752 391 E HN 0.651 nan 8.360 nan 0.000 0.466 392 I N 0.072 120.603 120.570 -0.065 0.000 2.689 392 I HA 0.149 4.295 4.170 -0.040 0.000 0.299 392 I C -0.466 175.632 176.117 -0.032 0.000 1.059 392 I CA -0.592 60.690 61.300 -0.029 0.000 1.055 392 I CB 2.459 40.455 38.000 -0.007 0.000 1.243 392 I HN -0.192 nan 8.210 nan 0.000 0.425 393 T N 4.433 118.980 114.554 -0.011 0.000 2.837 393 T HA 0.521 4.847 4.350 -0.040 0.000 0.285 393 T C 0.139 174.844 174.700 0.009 0.000 0.984 393 T CA -0.467 61.629 62.100 -0.008 0.000 1.049 393 T CB 1.417 70.285 68.868 -0.001 0.000 0.947 393 T HN 0.637 nan 8.240 nan 0.000 0.472 394 A N 2.244 125.072 122.820 0.012 0.000 2.407 394 A HA 0.314 4.610 4.320 -0.040 0.000 0.248 394 A C 1.083 178.683 177.584 0.026 0.000 1.082 394 A CA -0.531 51.525 52.037 0.031 0.000 0.785 394 A CB 0.150 19.176 19.000 0.044 0.000 1.020 394 A HN 0.844 nan 8.150 nan 0.000 0.489 395 D N 0.491 120.908 120.400 0.027 0.000 2.149 395 D HA 0.005 4.621 4.640 -0.040 0.000 0.201 395 D C 0.223 176.533 176.300 0.018 0.000 0.972 395 D CA 1.433 55.444 54.000 0.019 0.000 0.835 395 D CB 0.244 41.052 40.800 0.014 0.000 0.966 395 D HN 0.767 nan 8.370 nan 0.000 0.476 396 E N -1.013 119.200 120.200 0.022 0.000 2.367 396 E HA 0.553 4.879 4.350 -0.040 0.000 0.273 396 E C -0.137 176.488 176.600 0.041 0.000 0.903 396 E CA -0.833 55.582 56.400 0.025 0.000 0.764 396 E CB 2.835 32.545 29.700 0.016 0.000 1.252 396 E HN 0.085 nan 8.360 nan 0.000 0.446 397 G N 0.921 109.749 108.800 0.046 0.000 2.663 397 G HA2 0.114 4.050 3.960 -0.040 0.000 0.686 397 G HA3 0.114 4.050 3.960 -0.040 0.000 0.686 397 G C -0.618 174.328 174.900 0.076 0.000 1.288 397 G CA -0.416 44.726 45.100 0.070 0.000 0.836 397 G HN 0.923 nan 8.290 nan 0.000 0.584 398 S N -2.063 113.699 115.700 0.104 0.000 2.596 398 S HA 0.811 5.257 4.470 -0.040 0.000 0.270 398 S C -0.959 173.732 174.600 0.152 0.000 1.155 398 S CA -0.306 57.951 58.200 0.095 0.000 0.827 398 S CB 2.216 65.456 63.200 0.066 0.000 1.130 398 S HN 1.844 nan 8.310 nan 0.000 0.467 399 V N 2.064 122.051 119.914 0.122 0.000 2.448 399 V HA 0.730 4.826 4.120 -0.040 0.000 0.295 399 V C 0.140 176.305 176.094 0.118 0.000 1.025 399 V CA -0.363 62.037 62.300 0.167 0.000 0.859 399 V CB 1.491 33.370 31.823 0.094 0.000 0.988 399 V HN 1.141 nan 8.190 nan 0.000 0.431 400 T N 3.588 118.225 114.554 0.138 0.000 2.824 400 T HA 0.643 4.969 4.350 -0.040 0.000 0.280 400 T C -2.595 172.166 174.700 0.101 0.000 0.995 400 T CA -2.167 59.989 62.100 0.093 0.000 1.009 400 T CB 1.959 70.869 68.868 0.070 0.000 0.955 400 T HN 0.470 nan 8.240 nan 0.000 0.452 401 P HA 0.290 nan 4.420 nan 0.000 0.272 401 P C 0.197 177.519 177.300 0.037 0.000 1.230 401 P CA -0.295 62.832 63.100 0.045 0.000 0.788 401 P CB 0.954 32.674 31.700 0.033 0.000 0.949 402 E N -0.048 120.166 120.200 0.024 0.000 2.208 402 E HA -0.049 4.277 4.350 -0.040 0.000 0.193 402 E C 0.106 176.702 176.600 -0.007 0.000 0.988 402 E CA 1.360 57.767 56.400 0.011 0.000 0.828 402 E CB -0.094 29.611 29.700 0.008 0.000 0.763 402 E HN 0.264 nan 8.360 nan 0.000 0.478 403 K N 1.468 121.865 120.400 -0.005 0.000 2.502 403 K HA 0.296 4.592 4.320 -0.040 0.000 0.254 403 K C -0.771 175.820 176.600 -0.015 0.000 0.947 403 K CA -0.390 55.887 56.287 -0.017 0.000 0.834 403 K CB 1.413 33.904 32.500 -0.015 0.000 1.112 403 K HN 0.124 nan 8.250 nan 0.000 0.427 404 Q N 1.577 121.361 119.800 -0.027 0.000 2.495 404 Q HA 0.519 4.835 4.340 -0.040 0.000 0.287 404 Q C -0.380 175.590 176.000 -0.049 0.000 1.078 404 Q CA -1.170 54.617 55.803 -0.027 0.000 0.793 404 Q CB 1.289 30.019 28.738 -0.014 0.000 1.459 404 Q HN 0.148 nan 8.270 nan 0.000 0.422 405 I N 2.948 123.486 120.570 -0.053 0.000 2.587 405 I HA 0.129 4.275 4.170 -0.040 0.000 0.284 405 I C -0.076 175.967 176.117 -0.123 0.000 1.134 405 I CA 0.045 61.299 61.300 -0.075 0.000 1.410 405 I CB -0.703 37.258 38.000 -0.064 0.000 1.392 405 I HN 0.605 nan 8.210 nan 0.000 0.545 406 L N 3.914 125.062 121.223 -0.126 0.000 2.341 406 L HA 0.900 5.216 4.340 -0.040 0.000 0.267 406 L C -0.175 176.608 176.870 -0.146 0.000 1.009 406 L CA -0.534 54.210 54.840 -0.159 0.000 0.819 406 L CB 2.063 44.048 42.059 -0.125 0.000 1.323 406 L HN 0.397 nan 8.230 nan 0.000 0.425 407 S N 0.893 116.495 115.700 -0.164 0.000 2.614 407 S HA 0.684 5.130 4.470 -0.040 0.000 0.288 407 S C -1.909 172.779 174.600 0.147 0.000 1.137 407 S CA -0.364 57.820 58.200 -0.026 0.000 0.992 407 S CB 0.807 63.977 63.200 -0.050 0.000 1.026 407 S HN 0.719 nan 8.310 nan 0.000 0.486 408 Y N 4.201 124.498 120.300 -0.004 0.000 2.361 408 Y HA 0.623 5.149 4.550 -0.040 0.000 0.337 408 Y C -0.880 175.017 175.900 -0.005 0.000 0.965 408 Y CA -1.143 56.952 58.100 -0.008 0.000 1.091 408 Y CB 1.318 39.746 38.460 -0.053 0.000 1.182 408 Y HN 0.534 nan 8.280 nan 0.000 0.450 409 K N 9.216 129.465 120.400 -0.253 0.000 2.464 409 K HA 0.417 4.713 4.320 -0.040 0.000 0.252 409 K C -3.105 173.133 176.600 -0.603 0.000 1.000 409 K CA -2.300 53.781 56.287 -0.343 0.000 0.951 409 K CB 1.218 33.680 32.500 -0.063 0.000 1.183 409 K HN 0.444 nan 8.250 nan 0.000 0.445 410 P HA 0.080 nan 4.420 nan 0.000 0.274 410 P C 0.510 177.674 177.300 -0.228 0.000 1.237 410 P CA -0.151 62.545 63.100 -0.674 0.000 0.793 410 P CB 1.074 32.437 31.700 -0.562 0.000 0.977 411 Q N 1.747 121.505 119.800 -0.071 0.000 2.020 411 Q HA -0.137 4.179 4.340 -0.040 0.000 0.202 411 Q C 0.822 176.858 176.000 0.060 0.000 0.982 411 Q CA 1.167 56.980 55.803 0.016 0.000 0.838 411 Q CB 0.050 28.818 28.738 0.051 0.000 0.899 411 Q HN 0.313 nan 8.270 nan 0.000 0.423 412 R N 1.695 122.241 120.500 0.077 0.000 2.216 412 R HA 0.278 4.594 4.340 -0.040 0.000 0.332 412 R C -0.691 175.670 176.300 0.101 0.000 1.056 412 R CA -0.158 56.042 56.100 0.166 0.000 0.901 412 R CB 0.236 30.677 30.300 0.235 0.000 1.039 412 R HN 0.357 nan 8.270 nan 0.000 0.456 413 I N 2.591 123.247 120.570 0.143 0.000 2.404 413 I HA 0.604 4.750 4.170 -0.040 0.000 0.293 413 I C -1.127 175.071 176.117 0.135 0.000 0.992 413 I CA -0.914 60.404 61.300 0.029 0.000 1.149 413 I CB 1.359 39.469 38.000 0.184 0.000 1.315 413 I HN 0.463 nan 8.210 nan 0.000 0.446 414 F N 4.001 124.074 119.950 0.206 0.000 2.619 414 F HA 0.784 5.287 4.527 -0.040 0.000 0.308 414 F C -2.872 173.038 175.800 0.184 0.000 1.097 414 F CA -2.647 55.431 58.000 0.130 0.000 0.953 414 F CB 0.947 39.993 39.000 0.077 0.000 1.287 414 F HN 0.224 nan 8.300 nan 0.000 0.446 415 P HA 0.102 nan 4.420 nan 0.000 0.270 415 P C -1.032 176.478 177.300 0.350 0.000 1.242 415 P CA 0.219 63.460 63.100 0.235 0.000 0.768 415 P CB 0.756 32.527 31.700 0.118 0.000 0.820 416 N N 2.809 121.729 118.700 0.366 0.000 2.553 416 N HA 0.128 4.845 4.740 -0.040 0.000 0.298 416 N C -1.460 174.273 175.510 0.372 0.000 1.596 416 N CA -0.376 52.901 53.050 0.377 0.000 0.910 416 N CB 0.273 39.041 38.487 0.470 0.000 1.336 416 N HN 0.341 nan 8.380 nan 0.000 0.497 417 Y N 0.244 120.641 120.300 0.161 0.000 2.436 417 Y HA 0.177 4.702 4.550 -0.040 0.000 0.327 417 Y C -0.120 175.847 175.900 0.110 0.000 1.138 417 Y CA -0.799 57.398 58.100 0.162 0.000 1.042 417 Y CB 1.200 39.813 38.460 0.255 0.000 1.302 417 Y HN 0.033 nan 8.280 nan 0.000 0.439 418 D N 2.532 122.687 120.400 -0.407 0.000 2.183 418 D HA 0.052 4.668 4.640 -0.040 0.000 0.203 418 D C 1.096 177.277 176.300 -0.197 0.000 0.969 418 D CA 1.079 54.923 54.000 -0.260 0.000 0.842 418 D CB 0.012 40.649 40.800 -0.272 0.000 0.957 418 D HN 0.641 nan 8.370 nan 0.000 0.484 419 G N 0.559 109.128 108.800 -0.385 0.000 2.510 419 G HA2 0.384 4.320 3.960 -0.040 0.000 0.280 419 G HA3 0.384 4.320 3.960 -0.040 0.000 0.280 419 G C 0.216 175.318 174.900 0.336 0.000 1.386 419 G CA -0.119 45.025 45.100 0.073 0.000 1.047 419 G HN 0.202 nan 8.290 nan 0.000 0.527 420 T N -2.823 111.906 114.554 0.291 0.000 2.816 420 T HA 0.242 4.568 4.350 -0.040 0.000 0.282 420 T C 1.537 176.360 174.700 0.204 0.000 0.993 420 T CA -0.189 62.027 62.100 0.194 0.000 0.994 420 T CB 1.284 70.229 68.868 0.129 0.000 1.025 420 T HN 0.161 nan 8.240 nan 0.000 0.529 421 V N 1.283 121.259 119.914 0.104 0.000 2.282 421 V HA -0.236 3.860 4.120 -0.040 0.000 0.249 421 V C 3.042 179.208 176.094 0.119 0.000 1.057 421 V CA 2.486 64.828 62.300 0.070 0.000 1.032 421 V CB -1.121 30.715 31.823 0.021 0.000 0.645 421 V HN 1.034 nan 8.190 nan 0.000 0.447 422 Q N -0.450 119.415 119.800 0.109 0.000 2.045 422 Q HA -0.322 3.994 4.340 -0.040 0.000 0.206 422 Q C 2.324 178.387 176.000 0.105 0.000 0.991 422 Q CA 2.425 58.290 55.803 0.102 0.000 0.851 422 Q CB -0.181 28.608 28.738 0.085 0.000 0.911 422 Q HN 0.699 nan 8.270 nan 0.000 0.418 423 Q N -0.951 118.937 119.800 0.146 0.000 2.096 423 Q HA -0.223 4.093 4.340 -0.040 0.000 0.204 423 Q C 1.819 177.882 176.000 0.105 0.000 0.982 423 Q CA 1.910 57.815 55.803 0.169 0.000 0.850 423 Q CB -0.281 28.631 28.738 0.290 0.000 0.901 423 Q HN 0.525 nan 8.270 nan 0.000 0.422 424 Y N 0.459 120.698 120.300 -0.102 0.000 2.224 424 Y HA -0.205 4.321 4.550 -0.039 0.000 0.289 424 Y C 1.658 177.450 175.900 -0.180 0.000 1.146 424 Y CA 1.320 59.187 58.100 -0.389 0.000 1.182 424 Y CB 0.106 38.262 38.460 -0.507 0.000 0.983 424 Y HN 0.044 nan 8.280 nan 0.000 0.524 425 L N -0.445 120.823 121.223 0.075 0.000 2.131 425 L HA -0.132 4.184 4.340 -0.040 0.000 0.206 425 L C 2.362 179.200 176.870 -0.054 0.000 1.087 425 L CA 1.478 56.342 54.840 0.040 0.000 0.767 425 L CB -0.411 41.713 42.059 0.109 0.000 0.917 425 L HN 0.158 nan 8.230 nan 0.000 0.441 426 E N 0.705 120.885 120.200 -0.034 0.000 2.077 426 E HA -0.205 4.121 4.350 -0.040 0.000 0.193 426 E C 1.843 178.391 176.600 -0.086 0.000 0.989 426 E CA 1.359 57.730 56.400 -0.049 0.000 0.800 426 E CB 0.007 29.699 29.700 -0.012 0.000 0.746 426 E HN 0.422 nan 8.360 nan 0.000 0.452 427 N N -0.519 118.111 118.700 -0.116 0.000 2.205 427 N HA -0.204 4.513 4.740 -0.040 0.000 0.186 427 N C 1.628 177.027 175.510 -0.186 0.000 1.015 427 N CA 0.791 53.753 53.050 -0.148 0.000 0.862 427 N CB -0.117 38.244 38.487 -0.210 0.000 0.986 427 N HN 0.188 nan 8.380 nan 0.000 0.429 428 A N -0.395 122.287 122.820 -0.230 0.000 1.975 428 A HA 0.144 4.440 4.320 -0.040 0.000 0.215 428 A C 0.992 178.476 177.584 -0.167 0.000 1.170 428 A CA 0.544 52.454 52.037 -0.211 0.000 0.656 428 A CB 0.334 19.202 19.000 -0.219 0.000 0.821 428 A HN 0.154 nan 8.150 nan 0.000 0.449 429 S N -2.659 112.940 115.700 -0.168 0.000 2.558 429 S HA 0.367 4.813 4.470 -0.040 0.000 0.277 429 S C -0.005 174.500 174.600 -0.158 0.000 1.143 429 S CA -0.606 57.482 58.200 -0.186 0.000 0.865 429 S CB 1.227 64.246 63.200 -0.301 0.000 1.102 429 S HN 0.268 nan 8.310 nan 0.000 0.454 430 K N 1.284 121.597 120.400 -0.145 0.000 2.167 430 K HA -0.019 4.277 4.320 -0.040 0.000 0.203 430 K C 0.722 177.229 176.600 -0.155 0.000 1.052 430 K CA 1.262 57.474 56.287 -0.124 0.000 0.956 430 K CB -0.142 32.297 32.500 -0.101 0.000 0.735 430 K HN 0.535 nan 8.250 nan 0.000 0.451 431 D N 0.834 121.100 120.400 -0.223 0.000 2.084 431 D HA -0.150 4.466 4.640 -0.040 0.000 0.194 431 D C 1.762 177.945 176.300 -0.196 0.000 0.990 431 D CA 1.539 55.370 54.000 -0.281 0.000 0.826 431 D CB -0.086 40.437 40.800 -0.462 0.000 0.971 431 D HN 0.179 nan 8.370 nan 0.000 0.453 432 A N -0.203 122.457 122.820 -0.266 0.000 2.009 432 A HA -0.176 4.120 4.320 -0.040 0.000 0.222 432 A C 1.938 179.656 177.584 0.223 0.000 1.175 432 A CA 1.325 53.313 52.037 -0.082 0.000 0.651 432 A CB -0.465 18.435 19.000 -0.166 0.000 0.815 432 A HN 0.335 nan 8.150 nan 0.000 0.459 433 L N -0.502 120.767 121.223 0.077 0.000 2.858 433 L HA 0.103 4.419 4.340 -0.040 0.000 0.251 433 L C 0.680 177.394 176.870 -0.259 0.000 1.149 433 L CA 0.278 55.146 54.840 0.047 0.000 0.955 433 L CB 0.448 42.528 42.059 0.035 0.000 1.289 433 L HN 0.399 nan 8.230 nan 0.000 0.542 434 S N -1.115 114.457 115.700 -0.213 0.000 2.455 434 S HA 0.059 4.505 4.470 -0.040 0.000 0.278 434 S C 1.152 175.495 174.600 -0.428 0.000 1.216 434 S CA -0.422 57.608 58.200 -0.283 0.000 1.055 434 S CB 0.902 64.004 63.200 -0.165 0.000 0.939 434 S HN 0.185 nan 8.310 nan 0.000 0.494 435 T N 2.792 116.940 114.554 -0.677 0.000 2.969 435 T HA -0.140 4.186 4.350 -0.040 0.000 0.271 435 T C 1.799 176.426 174.700 -0.121 0.000 1.127 435 T CA 1.505 63.263 62.100 -0.570 0.000 1.102 435 T CB -0.378 68.252 68.868 -0.397 0.000 0.855 435 T HN 0.758 nan 8.240 nan 0.000 0.536 436 S N 1.274 116.906 115.700 -0.113 0.000 2.414 436 S HA 0.018 4.464 4.470 -0.040 0.000 0.227 436 S C 1.293 175.903 174.600 0.017 0.000 1.022 436 S CA 0.416 58.597 58.200 -0.032 0.000 0.958 436 S CB -0.224 62.947 63.200 -0.049 0.000 0.797 436 S HN 0.660 nan 8.310 nan 0.000 0.493 437 S N 0.169 115.865 115.700 -0.006 0.000 2.669 437 S HA 0.277 4.723 4.470 -0.040 0.000 0.270 437 S C 0.793 175.447 174.600 0.090 0.000 1.225 437 S CA -0.209 57.969 58.200 -0.037 0.000 0.991 437 S CB 0.225 63.275 63.200 -0.250 0.000 0.987 437 S HN 0.727 nan 8.310 nan 0.000 0.552 438 W N 1.015 122.398 121.300 0.138 0.000 2.402 438 W HA 0.035 4.671 4.660 -0.040 0.000 0.286 438 W C 1.525 178.121 176.519 0.128 0.000 1.221 438 W CA 0.370 57.779 57.345 0.108 0.000 1.257 438 W CB -0.814 28.692 29.460 0.076 0.000 1.120 438 W HN 0.637 nan 8.180 nan 0.000 0.551 439 F N 0.775 120.425 119.950 -0.500 0.000 2.051 439 F HA -0.167 4.336 4.527 -0.040 0.000 0.296 439 F C 2.523 178.306 175.800 -0.028 0.000 1.122 439 F CA 2.345 60.196 58.000 -0.249 0.000 1.201 439 F CB -1.125 37.630 39.000 -0.409 0.000 0.978 439 F HN -0.033 nan 8.300 nan 0.000 0.472 440 F N 1.326 121.336 119.950 0.101 0.000 2.087 440 F HA -0.267 4.236 4.527 -0.040 0.000 0.299 440 F C 2.375 178.148 175.800 -0.046 0.000 1.100 440 F CA 2.395 60.431 58.000 0.059 0.000 1.226 440 F CB -0.575 38.440 39.000 0.024 0.000 0.983 440 F HN 0.078 nan 8.300 nan 0.000 0.479 441 E N -0.393 119.752 120.200 -0.092 0.000 2.122 441 E HA -0.125 4.201 4.350 -0.040 0.000 0.190 441 E C 2.174 178.647 176.600 -0.212 0.000 0.977 441 E CA 0.893 57.165 56.400 -0.213 0.000 0.820 441 E CB -0.090 29.607 29.700 -0.004 0.000 0.770 441 E HN 0.534 nan 8.360 nan 0.000 0.462 442 E N 0.362 120.478 120.200 -0.139 0.000 2.046 442 E HA -0.094 4.232 4.350 -0.040 0.000 0.190 442 E C 2.240 178.686 176.600 -0.256 0.000 0.982 442 E CA 0.995 57.307 56.400 -0.147 0.000 0.800 442 E CB 0.110 29.774 29.700 -0.060 0.000 0.756 442 E HN 0.102 nan 8.360 nan 0.000 0.449 443 V N 0.557 120.207 119.914 -0.440 0.000 2.607 443 V HA -0.074 4.022 4.120 -0.040 0.000 0.228 443 V C 2.304 178.197 176.094 -0.334 0.000 1.106 443 V CA 1.350 63.339 62.300 -0.519 0.000 1.141 443 V CB -1.194 29.924 31.823 -1.175 0.000 0.808 443 V HN 0.133 nan 8.190 nan 0.000 0.501 444 T N 0.538 114.924 114.554 -0.281 0.000 2.565 444 T HA -0.374 3.952 4.350 -0.040 0.000 0.265 444 T C 1.912 176.483 174.700 -0.215 0.000 1.082 444 T CA 2.696 64.738 62.100 -0.096 0.000 1.173 444 T CB -0.368 68.555 68.868 0.091 0.000 0.864 444 T HN 0.374 nan 8.240 nan 0.000 0.425 445 K N 0.224 120.270 120.400 -0.590 0.000 2.057 445 K HA -0.031 4.265 4.320 -0.040 0.000 0.207 445 K C 2.531 178.965 176.600 -0.277 0.000 1.049 445 K CA 0.890 56.752 56.287 -0.709 0.000 0.931 445 K CB 0.047 31.838 32.500 -1.182 0.000 0.714 445 K HN -0.042 nan 8.250 nan 0.000 0.440 446 R N 0.184 120.534 120.500 -0.249 0.000 2.189 446 R HA -0.016 4.300 4.340 -0.040 0.000 0.218 446 R C 1.553 177.815 176.300 -0.063 0.000 1.074 446 R CA 0.571 56.593 56.100 -0.130 0.000 0.991 446 R CB -0.305 29.916 30.300 -0.132 0.000 0.883 446 R HN 0.192 nan 8.270 nan 0.000 0.457 447 L N 0.643 121.828 121.223 -0.063 0.000 2.599 447 L HA 0.070 4.386 4.340 -0.040 0.000 0.230 447 L C -0.042 176.836 176.870 0.013 0.000 1.141 447 L CA 0.753 55.578 54.840 -0.025 0.000 0.877 447 L CB -1.002 41.038 42.059 -0.033 0.000 1.009 447 L HN 0.260 nan 8.230 nan 0.000 0.447 448 N N -2.024 116.724 118.700 0.080 0.000 2.741 448 N HA -0.266 4.450 4.740 -0.040 0.000 0.251 448 N C 1.047 176.558 175.510 0.001 0.000 1.112 448 N CA 0.480 53.583 53.050 0.089 0.000 0.750 448 N CB -1.494 36.997 38.487 0.007 0.000 1.119 448 N HN 0.270 nan 8.380 nan 0.000 0.561 449 L N 0.195 121.461 121.223 0.071 0.000 2.201 449 L HA -0.154 4.162 4.340 -0.040 0.000 0.212 449 L C 2.589 179.504 176.870 0.076 0.000 1.105 449 L CA 1.310 56.176 54.840 0.045 0.000 0.775 449 L CB -0.595 41.503 42.059 0.066 0.000 0.913 449 L HN 0.548 nan 8.230 nan 0.000 0.440 450 H N 0.519 119.601 119.070 0.020 0.000 2.518 450 H HA -0.139 4.393 4.556 -0.040 0.000 0.292 450 H C 1.661 177.038 175.328 0.082 0.000 1.068 450 H CA 1.033 57.142 56.048 0.101 0.000 1.275 450 H CB -0.359 29.470 29.762 0.111 0.000 1.375 450 H HN 0.369 nan 8.280 nan 0.000 0.563 451 R N 0.173 120.442 120.500 -0.385 0.000 2.300 451 R HA 0.277 4.593 4.340 -0.040 0.000 0.199 451 R C 1.340 177.574 176.300 -0.110 0.000 0.920 451 R CA 0.140 56.075 56.100 -0.275 0.000 1.046 451 R CB 0.546 30.650 30.300 -0.328 0.000 0.984 451 R HN 0.277 nan 8.270 nan 0.000 0.493 452 L N 0.232 121.416 121.223 -0.065 0.000 2.906 452 L HA 0.196 4.512 4.340 -0.040 0.000 0.255 452 L C 1.337 178.208 176.870 0.001 0.000 1.166 452 L CA -0.094 54.725 54.840 -0.034 0.000 0.977 452 L CB 0.238 42.269 42.059 -0.048 0.000 1.313 452 L HN 0.104 nan 8.230 nan 0.000 0.549 453 L N 0.132 121.371 121.223 0.028 0.000 2.081 453 L HA -0.192 4.124 4.340 -0.040 0.000 0.212 453 L C 2.228 179.128 176.870 0.050 0.000 1.080 453 L CA 1.199 56.073 54.840 0.056 0.000 0.754 453 L CB -0.260 41.847 42.059 0.080 0.000 0.893 453 L HN 0.385 nan 8.230 nan 0.000 0.433 454 E N -0.476 119.745 120.200 0.035 0.000 2.371 454 E HA 0.040 4.366 4.350 -0.040 0.000 0.194 454 E C 0.852 177.469 176.600 0.028 0.000 1.012 454 E CA 0.102 56.522 56.400 0.033 0.000 0.860 454 E CB -0.051 29.663 29.700 0.024 0.000 0.811 454 E HN 0.264 nan 8.360 nan 0.000 0.502 455 S N 2.558 118.268 115.700 0.018 0.000 2.562 455 S HA 0.101 4.547 4.470 -0.040 0.000 0.281 455 S C 0.348 174.964 174.600 0.028 0.000 1.333 455 S CA -0.494 57.711 58.200 0.009 0.000 1.052 455 S CB 0.259 63.450 63.200 -0.014 0.000 0.884 455 S HN 0.295 nan 8.310 nan 0.000 0.506 456 N N 0.811 119.529 118.700 0.030 0.000 2.509 456 N HA 0.244 4.960 4.740 -0.040 0.000 0.287 456 N C 0.825 176.357 175.510 0.037 0.000 1.121 456 N CA -0.869 52.216 53.050 0.059 0.000 0.977 456 N CB 0.403 38.925 38.487 0.058 0.000 1.167 456 N HN 0.164 nan 8.380 nan 0.000 0.476 457 V N 0.719 120.676 119.914 0.071 0.000 2.439 457 V HA -0.325 3.771 4.120 -0.040 0.000 0.253 457 V C 1.430 177.515 176.094 -0.015 0.000 1.074 457 V CA 1.776 64.074 62.300 -0.004 0.000 1.076 457 V CB -0.800 31.044 31.823 0.035 0.000 0.664 457 V HN 0.744 nan 8.190 nan 0.000 0.461 458 N N 0.057 118.773 118.700 0.027 0.000 2.494 458 N HA -0.099 4.617 4.740 -0.040 0.000 0.182 458 N C 0.998 176.502 175.510 -0.009 0.000 1.076 458 N CA 1.017 54.079 53.050 0.019 0.000 0.908 458 N CB -0.110 38.398 38.487 0.034 0.000 0.967 458 N HN 0.509 nan 8.380 nan 0.000 0.449 459 D N 0.747 121.135 120.400 -0.019 0.000 2.333 459 D HA 0.114 4.730 4.640 -0.040 0.000 0.208 459 D C 0.656 176.924 176.300 -0.054 0.000 0.984 459 D CA 0.157 54.139 54.000 -0.030 0.000 0.873 459 D CB 0.288 41.074 40.800 -0.023 0.000 0.935 459 D HN 0.214 nan 8.370 nan 0.000 0.521 460 L N 1.287 122.463 121.223 -0.079 0.000 2.397 460 L HA 0.162 4.478 4.340 -0.040 0.000 0.271 460 L C 1.162 177.958 176.870 -0.123 0.000 1.148 460 L CA -0.562 54.210 54.840 -0.113 0.000 0.825 460 L CB 0.813 42.771 42.059 -0.169 0.000 1.117 460 L HN -0.062 nan 8.230 nan 0.000 0.456 461 S N 1.650 117.277 115.700 -0.121 0.000 2.589 461 S HA 0.108 4.554 4.470 -0.040 0.000 0.265 461 S C 1.370 175.843 174.600 -0.211 0.000 1.342 461 S CA -0.182 57.937 58.200 -0.135 0.000 1.005 461 S CB 1.241 64.381 63.200 -0.100 0.000 0.909 461 S HN 0.797 nan 8.310 nan 0.000 0.555 462 G N 1.165 109.784 108.800 -0.303 0.000 2.513 462 G HA2 -0.124 3.812 3.960 -0.040 0.000 0.219 462 G HA3 -0.124 3.812 3.960 -0.040 0.000 0.219 462 G C 1.417 176.097 174.900 -0.367 0.000 1.160 462 G CA 0.853 45.603 45.100 -0.584 0.000 0.767 462 G HN 1.090 nan 8.290 nan 0.000 0.571 463 G N 0.629 109.326 108.800 -0.171 0.000 2.459 463 G HA2 -0.176 3.760 3.960 -0.040 0.000 0.217 463 G HA3 -0.176 3.760 3.960 -0.040 0.000 0.217 463 G C 1.657 176.498 174.900 -0.097 0.000 1.183 463 G CA 1.241 46.309 45.100 -0.054 0.000 0.776 463 G HN 0.550 nan 8.290 nan 0.000 0.552 464 E N 0.133 120.254 120.200 -0.133 0.000 2.051 464 E HA -0.044 4.282 4.350 -0.040 0.000 0.192 464 E C 2.616 179.070 176.600 -0.243 0.000 0.991 464 E CA 0.606 56.913 56.400 -0.154 0.000 0.799 464 E CB -0.240 29.375 29.700 -0.141 0.000 0.748 464 E HN 0.379 nan 8.360 nan 0.000 0.449 465 L N 0.835 121.865 121.223 -0.322 0.000 2.042 465 L HA -0.269 4.047 4.340 -0.040 0.000 0.210 465 L C 2.769 179.316 176.870 -0.538 0.000 1.076 465 L CA 1.219 55.722 54.840 -0.562 0.000 0.749 465 L CB -0.363 41.384 42.059 -0.521 0.000 0.893 465 L HN 0.147 nan 8.230 nan 0.000 0.432 466 Q N 0.699 120.355 119.800 -0.241 0.000 2.045 466 Q HA -0.247 4.069 4.340 -0.040 0.000 0.206 466 Q C 2.124 178.083 176.000 -0.068 0.000 0.991 466 Q CA 1.946 57.709 55.803 -0.066 0.000 0.851 466 Q CB -0.037 28.737 28.738 0.061 0.000 0.911 466 Q HN 0.320 nan 8.270 nan 0.000 0.418 467 K N -0.391 119.956 120.400 -0.089 0.000 2.057 467 K HA -0.137 4.159 4.320 -0.040 0.000 0.206 467 K C 2.089 178.659 176.600 -0.049 0.000 1.050 467 K CA 1.139 57.395 56.287 -0.052 0.000 0.935 467 K CB -0.361 32.107 32.500 -0.052 0.000 0.715 467 K HN 0.212 nan 8.250 nan 0.000 0.439 468 L N 0.574 121.706 121.223 -0.151 0.000 1.989 468 L HA -0.224 4.092 4.340 -0.040 0.000 0.211 468 L C 2.072 178.936 176.870 -0.009 0.000 1.071 468 L CA 1.835 56.578 54.840 -0.162 0.000 0.749 468 L CB -0.609 41.208 42.059 -0.403 0.000 0.890 468 L HN 0.111 nan 8.230 nan 0.000 0.431 469 Y N -0.292 119.961 120.300 -0.079 0.000 2.242 469 Y HA -0.117 4.409 4.550 -0.040 0.000 0.291 469 Y C 2.509 178.424 175.900 0.026 0.000 1.137 469 Y CA 1.055 59.134 58.100 -0.034 0.000 1.181 469 Y CB -0.815 37.575 38.460 -0.116 0.000 0.989 469 Y HN 0.217 nan 8.280 nan 0.000 0.527 470 I N -0.564 120.103 120.570 0.162 0.000 2.252 470 I HA -0.275 3.871 4.170 -0.040 0.000 0.245 470 I C 2.546 178.763 176.117 0.167 0.000 1.102 470 I CA 1.190 62.564 61.300 0.123 0.000 1.385 470 I CB -0.556 37.481 38.000 0.061 0.000 1.064 470 I HN 0.120 nan 8.210 nan 0.000 0.414 471 A N 0.708 123.636 122.820 0.180 0.000 1.873 471 A HA -0.123 4.173 4.320 -0.040 0.000 0.215 471 A C 2.545 180.330 177.584 0.335 0.000 1.186 471 A CA 1.747 53.961 52.037 0.294 0.000 0.616 471 A CB -0.889 18.262 19.000 0.252 0.000 0.823 471 A HN 0.406 nan 8.150 nan 0.000 0.442 472 A N -0.808 122.169 122.820 0.260 0.000 1.865 472 A HA -0.124 4.172 4.320 -0.040 0.000 0.217 472 A C 2.317 179.991 177.584 0.150 0.000 1.191 472 A CA 2.454 54.611 52.037 0.200 0.000 0.623 472 A CB -1.500 17.719 19.000 0.365 0.000 0.826 472 A HN 0.429 nan 8.150 nan 0.000 0.444 473 T N 0.584 115.252 114.554 0.190 0.000 2.665 473 T HA -0.161 4.165 4.350 -0.040 0.000 0.268 473 T C 1.728 176.600 174.700 0.288 0.000 1.035 473 T CA 1.676 63.897 62.100 0.202 0.000 1.151 473 T CB -0.425 68.555 68.868 0.186 0.000 0.862 473 T HN 0.360 nan 8.240 nan 0.000 0.438 474 L N 0.318 121.701 121.223 0.267 0.000 2.376 474 L HA 0.072 4.388 4.340 -0.040 0.000 0.219 474 L C 2.788 179.843 176.870 0.308 0.000 1.133 474 L CA 0.628 55.625 54.840 0.261 0.000 0.816 474 L CB -0.474 41.751 42.059 0.277 0.000 0.933 474 L HN 0.255 nan 8.230 nan 0.000 0.449 475 A N -0.720 122.124 122.820 0.039 0.000 2.072 475 A HA -0.066 4.230 4.320 -0.040 0.000 0.216 475 A C 1.315 178.781 177.584 -0.197 0.000 1.156 475 A CA 0.257 51.957 52.037 -0.562 0.000 0.701 475 A CB -0.061 18.426 19.000 -0.855 0.000 0.816 475 A HN 0.139 nan 8.150 nan 0.000 0.458 476 K N 1.602 122.012 120.400 0.016 0.000 2.368 476 K HA 0.091 4.387 4.320 -0.040 0.000 0.282 476 K C -0.687 176.003 176.600 0.150 0.000 1.035 476 K CA -0.086 56.227 56.287 0.043 0.000 0.973 476 K CB 0.260 32.785 32.500 0.042 0.000 0.957 476 K HN 0.390 nan 8.250 nan 0.000 0.474 477 E N 1.774 122.020 120.200 0.077 0.000 2.299 477 E HA 0.182 4.508 4.350 -0.040 0.000 0.272 477 E C -0.962 175.650 176.600 0.020 0.000 1.043 477 E CA -0.228 56.240 56.400 0.113 0.000 0.895 477 E CB 1.020 30.764 29.700 0.073 0.000 1.011 477 E HN 0.569 nan 8.360 nan 0.000 0.432 478 A N 3.582 126.389 122.820 -0.021 0.000 2.587 478 A HA 0.263 4.559 4.320 -0.040 0.000 0.293 478 A C -0.068 177.412 177.584 -0.173 0.000 1.087 478 A CA -0.730 51.155 52.037 -0.252 0.000 0.692 478 A CB 1.345 19.939 19.000 -0.676 0.000 1.291 478 A HN 0.581 nan 8.150 nan 0.000 0.407 479 D N -0.492 119.823 120.400 -0.142 0.000 2.162 479 D HA 0.054 4.670 4.640 -0.040 0.000 0.203 479 D C 0.015 176.275 176.300 -0.068 0.000 0.967 479 D CA 1.524 55.491 54.000 -0.055 0.000 0.840 479 D CB 0.227 41.012 40.800 -0.026 0.000 0.972 479 D HN 0.286 nan 8.370 nan 0.000 0.482 480 L N 0.263 121.365 121.223 -0.202 0.000 2.438 480 L HA 0.319 4.635 4.340 -0.040 0.000 0.270 480 L C -1.886 174.826 176.870 -0.263 0.000 0.972 480 L CA -0.812 53.968 54.840 -0.100 0.000 0.831 480 L CB 1.693 43.744 42.059 -0.014 0.000 1.273 480 L HN -0.225 nan 8.230 nan 0.000 0.405 481 Y N 4.027 124.400 120.300 0.121 0.000 2.352 481 Y HA 0.714 5.240 4.550 -0.040 0.000 0.339 481 Y C -0.336 175.664 175.900 0.168 0.000 0.992 481 Y CA -0.852 57.324 58.100 0.126 0.000 1.100 481 Y CB 2.180 40.706 38.460 0.110 0.000 1.192 481 Y HN 0.292 nan 8.280 nan 0.000 0.458 482 V N 5.589 125.688 119.914 0.308 0.000 2.443 482 V HA 0.417 4.513 4.120 -0.040 0.000 0.293 482 V C -0.871 175.397 176.094 0.291 0.000 1.021 482 V CA -0.743 61.726 62.300 0.281 0.000 0.848 482 V CB 1.336 33.245 31.823 0.143 0.000 0.998 482 V HN 0.506 nan 8.190 nan 0.000 0.424 483 L N 4.169 125.516 121.223 0.207 0.000 2.325 483 L HA 0.586 4.902 4.340 -0.040 0.000 0.281 483 L C -0.330 176.590 176.870 0.084 0.000 1.004 483 L CA -0.109 54.802 54.840 0.118 0.000 0.823 483 L CB 1.691 43.801 42.059 0.085 0.000 1.236 483 L HN 0.478 nan 8.230 nan 0.000 0.415 484 D N 4.149 124.575 120.400 0.044 0.000 2.412 484 D HA 0.218 4.834 4.640 -0.040 0.000 0.224 484 D C -0.172 176.126 176.300 -0.004 0.000 1.093 484 D CA -0.008 54.011 54.000 0.032 0.000 0.850 484 D CB 0.695 41.531 40.800 0.060 0.000 1.046 484 D HN 0.517 nan 8.370 nan 0.000 0.507 485 Q N 2.307 122.090 119.800 -0.029 0.000 2.463 485 Q HA -0.155 4.161 4.340 -0.040 0.000 0.299 485 Q C -1.651 174.328 176.000 -0.034 0.000 1.353 485 Q CA 0.327 56.105 55.803 -0.042 0.000 0.828 485 Q CB -0.878 27.857 28.738 -0.005 0.000 1.157 485 Q HN 0.543 nan 8.270 nan 0.000 0.436 486 P HA -0.129 nan 4.420 nan 0.000 0.230 486 P C 1.129 178.400 177.300 -0.048 0.000 1.158 486 P CA 1.604 64.689 63.100 -0.025 0.000 0.769 486 P CB 0.155 31.841 31.700 -0.024 0.000 0.807 487 S N -1.972 113.680 115.700 -0.080 0.000 2.562 487 S HA 0.071 4.517 4.470 -0.040 0.000 0.221 487 S C 0.993 175.521 174.600 -0.120 0.000 0.975 487 S CA -0.275 57.864 58.200 -0.103 0.000 0.918 487 S CB -0.922 62.204 63.200 -0.123 0.000 0.772 487 S HN -0.036 nan 8.310 nan 0.000 0.531 488 S N 1.767 117.379 115.700 -0.148 0.000 2.560 488 S HA 0.294 4.740 4.470 -0.040 0.000 0.284 488 S C -0.081 174.361 174.600 -0.263 0.000 1.327 488 S CA -0.025 57.971 58.200 -0.340 0.000 1.055 488 S CB -0.364 62.535 63.200 -0.501 0.000 0.868 488 S HN 0.581 nan 8.310 nan 0.000 0.506 489 Y N -2.151 118.070 120.300 -0.131 0.000 4.916 489 Y HA -0.246 4.279 4.550 -0.041 0.000 0.247 489 Y C 0.363 176.177 175.900 -0.144 0.000 0.962 489 Y CA 0.129 58.154 58.100 -0.125 0.000 1.933 489 Y CB -2.251 36.163 38.460 -0.077 0.000 1.451 489 Y HN 0.479 nan 8.280 nan 0.000 0.539 490 L N 2.148 123.332 121.223 -0.064 0.000 2.375 490 L HA 0.333 4.649 4.340 -0.040 0.000 0.271 490 L C 0.799 177.508 176.870 -0.270 0.000 1.107 490 L CA -0.593 54.179 54.840 -0.113 0.000 0.806 490 L CB 0.683 42.687 42.059 -0.092 0.000 1.146 490 L HN 0.119 nan 8.230 nan 0.000 0.447 491 D N 0.813 121.024 120.400 -0.315 0.000 2.414 491 D HA -0.003 4.613 4.640 -0.040 0.000 0.251 491 D C 0.847 177.021 176.300 -0.211 0.000 1.252 491 D CA -0.546 53.087 54.000 -0.612 0.000 0.999 491 D CB 0.777 41.372 40.800 -0.341 0.000 1.093 491 D HN 0.175 nan 8.370 nan 0.000 0.515 492 V N -0.318 119.649 119.914 0.089 0.000 2.490 492 V HA -0.207 3.889 4.120 -0.040 0.000 0.250 492 V C 2.108 178.458 176.094 0.427 0.000 1.061 492 V CA 2.694 65.186 62.300 0.319 0.000 1.064 492 V CB -0.870 31.133 31.823 0.299 0.000 0.670 492 V HN 0.723 nan 8.190 nan 0.000 0.461 493 E N -0.350 120.048 120.200 0.331 0.000 2.051 493 E HA -0.234 4.092 4.350 -0.040 0.000 0.189 493 E C 2.008 178.713 176.600 0.174 0.000 0.979 493 E CA 1.468 58.042 56.400 0.290 0.000 0.803 493 E CB -0.408 29.419 29.700 0.213 0.000 0.761 493 E HN 0.739 nan 8.360 nan 0.000 0.451 494 E N 0.836 121.084 120.200 0.081 0.000 2.106 494 E HA -0.200 4.126 4.350 -0.040 0.000 0.192 494 E C 2.333 178.925 176.600 -0.014 0.000 0.984 494 E CA 1.448 57.859 56.400 0.018 0.000 0.806 494 E CB -0.184 29.505 29.700 -0.019 0.000 0.750 494 E HN 0.371 nan 8.360 nan 0.000 0.458 495 R N 0.295 120.765 120.500 -0.051 0.000 2.105 495 R HA -0.184 4.132 4.340 -0.040 0.000 0.239 495 R C 1.640 177.774 176.300 -0.277 0.000 1.135 495 R CA 1.615 57.601 56.100 -0.190 0.000 0.967 495 R CB -0.743 29.385 30.300 -0.286 0.000 0.861 495 R HN 0.240 nan 8.270 nan 0.000 0.442 496 Y N 1.194 121.478 120.300 -0.026 0.000 2.314 496 Y HA 0.049 4.574 4.550 -0.040 0.000 0.293 496 Y C 2.322 178.214 175.900 -0.014 0.000 1.129 496 Y CA 0.762 58.810 58.100 -0.087 0.000 1.201 496 Y CB -0.147 38.169 38.460 -0.240 0.000 0.999 496 Y HN -0.077 nan 8.280 nan 0.000 0.541 497 I N -0.953 119.678 120.570 0.101 0.000 2.163 497 I HA -0.302 3.844 4.170 -0.040 0.000 0.243 497 I C 2.183 178.304 176.117 0.007 0.000 1.085 497 I CA 1.102 62.427 61.300 0.041 0.000 1.347 497 I CB -0.590 37.416 38.000 0.009 0.000 1.044 497 I HN 0.012 nan 8.210 nan 0.000 0.408 498 V N 0.958 120.862 119.914 -0.016 0.000 2.287 498 V HA -0.349 3.747 4.120 -0.040 0.000 0.248 498 V C 2.706 178.786 176.094 -0.022 0.000 1.053 498 V CA 2.105 64.383 62.300 -0.037 0.000 1.027 498 V CB -1.107 30.685 31.823 -0.051 0.000 0.646 498 V HN 0.525 nan 8.190 nan 0.000 0.447 499 A N -0.308 122.515 122.820 0.006 0.000 1.865 499 A HA -0.325 3.971 4.320 -0.040 0.000 0.217 499 A C 2.328 179.947 177.584 0.058 0.000 1.191 499 A CA 2.475 54.546 52.037 0.056 0.000 0.623 499 A CB -0.631 18.489 19.000 0.200 0.000 0.826 499 A HN 0.523 nan 8.150 nan 0.000 0.444 500 K N -0.530 119.958 120.400 0.146 0.000 2.044 500 K HA -0.197 4.099 4.320 -0.040 0.000 0.210 500 K C 2.182 178.756 176.600 -0.042 0.000 1.049 500 K CA 1.539 57.854 56.287 0.047 0.000 0.927 500 K CB -0.381 32.184 32.500 0.108 0.000 0.713 500 K HN 0.412 nan 8.250 nan 0.000 0.443 501 A N 1.187 123.979 122.820 -0.048 0.000 1.883 501 A HA -0.179 4.117 4.320 -0.040 0.000 0.217 501 A C 2.099 179.630 177.584 -0.087 0.000 1.186 501 A CA 1.747 53.730 52.037 -0.090 0.000 0.624 501 A CB -0.646 18.275 19.000 -0.131 0.000 0.822 501 A HN 0.370 nan 8.150 nan 0.000 0.444 502 I N -0.728 119.792 120.570 -0.083 0.000 2.163 502 I HA -0.294 3.852 4.170 -0.040 0.000 0.243 502 I C 2.632 178.680 176.117 -0.115 0.000 1.085 502 I CA 1.733 62.970 61.300 -0.105 0.000 1.347 502 I CB -0.340 37.613 38.000 -0.078 0.000 1.044 502 I HN 0.315 nan 8.210 nan 0.000 0.408 503 K N 0.493 120.828 120.400 -0.107 0.000 2.032 503 K HA -0.188 4.108 4.320 -0.040 0.000 0.209 503 K C 2.402 178.936 176.600 -0.109 0.000 1.048 503 K CA 1.325 57.541 56.287 -0.118 0.000 0.927 503 K CB -0.048 32.357 32.500 -0.160 0.000 0.712 503 K HN 0.162 nan 8.250 nan 0.000 0.441 504 R N 0.453 120.891 120.500 -0.103 0.000 2.082 504 R HA -0.108 4.208 4.340 -0.040 0.000 0.234 504 R C 2.377 178.625 176.300 -0.086 0.000 1.136 504 R CA 1.067 57.107 56.100 -0.101 0.000 0.935 504 R CB -1.102 29.150 30.300 -0.081 0.000 0.842 504 R HN 0.074 nan 8.270 nan 0.000 0.430 505 V N 0.896 120.787 119.914 -0.040 0.000 2.332 505 V HA -0.268 3.828 4.120 -0.040 0.000 0.248 505 V C 2.335 178.397 176.094 -0.054 0.000 1.055 505 V CA 2.371 64.673 62.300 0.003 0.000 1.038 505 V CB -0.791 31.015 31.823 -0.028 0.000 0.651 505 V HN 0.428 nan 8.190 nan 0.000 0.450 506 T N -0.723 113.767 114.554 -0.107 0.000 2.737 506 T HA -0.202 4.124 4.350 -0.040 0.000 0.265 506 T C 2.107 176.804 174.700 -0.005 0.000 1.038 506 T CA 1.595 63.669 62.100 -0.044 0.000 1.144 506 T CB -0.215 68.623 68.868 -0.051 0.000 0.866 506 T HN 0.355 nan 8.240 nan 0.000 0.434 507 R N 0.499 120.971 120.500 -0.046 0.000 2.090 507 R HA 0.027 4.344 4.340 -0.040 0.000 0.228 507 R C 2.572 178.836 176.300 -0.060 0.000 1.110 507 R CA 1.057 57.126 56.100 -0.051 0.000 0.973 507 R CB -0.109 30.146 30.300 -0.074 0.000 0.869 507 R HN 0.407 nan 8.270 nan 0.000 0.440 508 E N 0.363 120.507 120.200 -0.094 0.000 2.085 508 E HA -0.155 4.171 4.350 -0.040 0.000 0.194 508 E C 1.379 177.948 176.600 -0.051 0.000 0.994 508 E CA 1.289 57.601 56.400 -0.146 0.000 0.801 508 E CB 0.226 29.763 29.700 -0.272 0.000 0.743 508 E HN 0.146 nan 8.360 nan 0.000 0.453 509 R N -0.041 120.480 120.500 0.036 0.000 2.334 509 R HA 0.126 4.442 4.340 -0.040 0.000 0.216 509 R C -0.168 176.189 176.300 0.095 0.000 0.905 509 R CA 0.155 56.320 56.100 0.107 0.000 1.064 509 R CB 0.242 30.674 30.300 0.219 0.000 1.046 509 R HN 0.036 nan 8.270 nan 0.000 0.508 510 K N 0.067 120.501 120.400 0.057 0.000 3.077 510 K HA -0.211 4.085 4.320 -0.040 0.000 0.264 510 K C -0.355 176.294 176.600 0.082 0.000 1.008 510 K CA 0.556 56.873 56.287 0.050 0.000 0.740 510 K CB -1.400 31.122 32.500 0.037 0.000 1.273 510 K HN 0.302 nan 8.250 nan 0.000 0.477 511 A N -0.028 122.866 122.820 0.123 0.000 2.309 511 A HA 0.766 5.062 4.320 -0.040 0.000 0.317 511 A C -0.015 177.657 177.584 0.147 0.000 1.134 511 A CA -0.668 51.472 52.037 0.172 0.000 0.866 511 A CB 1.338 20.548 19.000 0.350 0.000 1.329 511 A HN 0.059 nan 8.150 nan 0.000 0.477 512 V N 0.347 120.356 119.914 0.159 0.000 2.483 512 V HA 0.620 4.716 4.120 -0.040 0.000 0.295 512 V C -0.045 176.151 176.094 0.169 0.000 1.035 512 V CA -0.194 62.170 62.300 0.108 0.000 0.896 512 V CB 1.519 33.416 31.823 0.123 0.000 0.986 512 V HN 0.889 nan 8.190 nan 0.000 0.447 513 T N 4.750 119.327 114.554 0.038 0.000 2.881 513 T HA 0.620 4.946 4.350 -0.040 0.000 0.290 513 T C -0.961 173.691 174.700 -0.080 0.000 1.000 513 T CA -0.165 62.003 62.100 0.113 0.000 0.978 513 T CB 0.894 69.817 68.868 0.091 0.000 0.997 513 T HN 0.300 nan 8.240 nan 0.000 0.443 514 F N 3.042 123.048 119.950 0.093 0.000 2.427 514 F HA 0.639 5.142 4.527 -0.040 0.000 0.346 514 F C 0.203 176.046 175.800 0.071 0.000 1.120 514 F CA -0.988 57.056 58.000 0.073 0.000 1.033 514 F CB 1.223 40.229 39.000 0.010 0.000 1.126 514 F HN 0.353 nan 8.300 nan 0.000 0.462 515 I N 5.363 126.056 120.570 0.205 0.000 2.466 515 I HA 0.524 4.670 4.170 -0.040 0.000 0.289 515 I C -1.326 174.872 176.117 0.135 0.000 1.026 515 I CA -0.689 60.687 61.300 0.127 0.000 1.078 515 I CB 1.262 39.275 38.000 0.023 0.000 1.249 515 I HN 0.478 nan 8.210 nan 0.000 0.429 516 I N 6.903 127.519 120.570 0.076 0.000 2.331 516 I HA 0.426 4.572 4.170 -0.040 0.000 0.292 516 I C -0.785 175.291 176.117 -0.068 0.000 0.998 516 I CA -0.010 61.300 61.300 0.018 0.000 1.267 516 I CB 1.370 39.346 38.000 -0.040 0.000 1.386 516 I HN 0.597 nan 8.210 nan 0.000 0.476 517 D N 2.092 122.455 120.400 -0.061 0.000 2.623 517 D HA 0.332 4.948 4.640 -0.040 0.000 0.241 517 D C -0.003 176.217 176.300 -0.133 0.000 1.241 517 D CA -0.413 53.494 54.000 -0.154 0.000 0.788 517 D CB 1.493 42.176 40.800 -0.195 0.000 1.413 517 D HN 0.420 nan 8.370 nan 0.000 0.429 518 H N 0.140 119.256 119.070 0.077 0.000 2.652 518 H HA 0.145 4.678 4.556 -0.040 0.000 0.274 518 H C -0.376 175.014 175.328 0.103 0.000 1.021 518 H CA 0.060 56.158 56.048 0.085 0.000 1.187 518 H CB 0.613 30.400 29.762 0.043 0.000 1.505 518 H HN 0.287 nan 8.280 nan 0.000 0.530 519 D N 1.340 121.833 120.400 0.155 0.000 2.365 519 D HA 0.039 4.655 4.640 -0.040 0.000 0.237 519 D C 1.255 177.692 176.300 0.227 0.000 1.190 519 D CA -0.187 53.898 54.000 0.143 0.000 0.867 519 D CB 0.958 41.777 40.800 0.032 0.000 1.050 519 D HN 0.156 nan 8.370 nan 0.000 0.491 520 L N 2.483 123.884 121.223 0.297 0.000 2.141 520 L HA -0.147 4.169 4.340 -0.040 0.000 0.209 520 L C 2.333 179.448 176.870 0.408 0.000 1.094 520 L CA 0.584 55.647 54.840 0.372 0.000 0.763 520 L CB -0.117 42.179 42.059 0.395 0.000 0.908 520 L HN 0.309 nan 8.230 nan 0.000 0.437 521 S N -0.060 115.863 115.700 0.371 0.000 2.402 521 S HA -0.077 4.369 4.470 -0.040 0.000 0.229 521 S C 1.927 176.833 174.600 0.510 0.000 1.021 521 S CA 0.938 59.423 58.200 0.475 0.000 0.974 521 S CB -0.147 63.355 63.200 0.504 0.000 0.800 521 S HN 0.298 nan 8.310 nan 0.000 0.484 522 I N 1.043 121.753 120.570 0.233 0.000 2.179 522 I HA -0.223 3.923 4.170 -0.040 0.000 0.242 522 I C 2.443 178.619 176.117 0.098 0.000 1.088 522 I CA 1.247 62.580 61.300 0.055 0.000 1.357 522 I CB -0.523 37.354 38.000 -0.205 0.000 1.051 522 I HN 0.351 nan 8.210 nan 0.000 0.409 523 H N 0.277 119.449 119.070 0.170 0.000 2.290 523 H HA -0.239 4.293 4.556 -0.040 0.000 0.298 523 H C 1.920 177.377 175.328 0.214 0.000 1.087 523 H CA 1.913 58.045 56.048 0.140 0.000 1.291 523 H CB -0.547 29.260 29.762 0.076 0.000 1.369 523 H HN 0.393 nan 8.280 nan 0.000 0.492 524 D N 0.066 120.745 120.400 0.464 0.000 2.133 524 D HA -0.194 4.423 4.640 -0.040 0.000 0.195 524 D C 2.011 178.616 176.300 0.508 0.000 0.997 524 D CA 0.933 55.236 54.000 0.505 0.000 0.840 524 D CB -0.115 41.042 40.800 0.596 0.000 0.947 524 D HN 0.292 nan 8.370 nan 0.000 0.452 525 Y N 1.116 121.624 120.300 0.346 0.000 2.242 525 Y HA -0.093 4.433 4.550 -0.039 0.000 0.291 525 Y C 2.062 177.969 175.900 0.012 0.000 1.137 525 Y CA 1.610 59.746 58.100 0.060 0.000 1.181 525 Y CB 0.015 38.468 38.460 -0.012 0.000 0.989 525 Y HN 0.149 nan 8.280 nan 0.000 0.527 526 I N -3.519 117.054 120.570 0.005 0.000 4.730 526 I HA 0.535 4.681 4.170 -0.040 0.000 0.332 526 I C 0.797 176.895 176.117 -0.033 0.000 1.299 526 I CA -0.250 60.973 61.300 -0.128 0.000 1.294 526 I CB -0.387 37.510 38.000 -0.171 0.000 1.317 526 I HN -0.072 nan 8.210 nan 0.000 0.457 527 A N 2.320 125.173 122.820 0.055 0.000 2.524 527 A HA 0.130 4.426 4.320 -0.040 0.000 0.250 527 A C 0.619 178.233 177.584 0.049 0.000 1.078 527 A CA 0.263 52.347 52.037 0.077 0.000 0.761 527 A CB -0.058 19.054 19.000 0.187 0.000 1.012 527 A HN 0.444 nan 8.150 nan 0.000 0.500 528 D N 1.713 122.123 120.400 0.018 0.000 2.183 528 D HA 0.025 4.641 4.640 -0.040 0.000 0.205 528 D C 0.712 177.025 176.300 0.022 0.000 0.962 528 D CA 1.111 55.120 54.000 0.014 0.000 0.849 528 D CB 0.300 41.097 40.800 -0.006 0.000 0.978 528 D HN 0.602 nan 8.370 nan 0.000 0.488 529 R N -0.075 120.438 120.500 0.022 0.000 2.836 529 R HA 0.624 4.940 4.340 -0.040 0.000 0.269 529 R C -0.615 175.708 176.300 0.039 0.000 1.010 529 R CA -0.730 55.386 56.100 0.026 0.000 0.930 529 R CB 2.617 32.935 30.300 0.030 0.000 1.218 529 R HN -0.048 nan 8.270 nan 0.000 0.473 530 I N -1.639 118.945 120.570 0.023 0.000 2.846 530 I HA 0.606 4.752 4.170 -0.040 0.000 0.307 530 I C -0.685 175.467 176.117 0.059 0.000 1.053 530 I CA -1.074 60.238 61.300 0.020 0.000 1.050 530 I CB 2.070 40.014 38.000 -0.093 0.000 1.239 530 I HN 0.393 nan 8.210 nan 0.000 0.439 531 I N 4.252 124.888 120.570 0.111 0.000 2.389 531 I HA 0.399 4.545 4.170 -0.040 0.000 0.288 531 I C -0.598 175.592 176.117 0.121 0.000 0.999 531 I CA -1.015 60.371 61.300 0.145 0.000 1.129 531 I CB 1.961 40.131 38.000 0.284 0.000 1.288 531 I HN 0.328 nan 8.210 nan 0.000 0.444 532 V N 6.691 126.635 119.914 0.051 0.000 2.439 532 V HA 0.339 4.435 4.120 -0.040 0.000 0.282 532 V C -0.345 175.819 176.094 0.115 0.000 1.039 532 V CA -0.413 61.935 62.300 0.079 0.000 0.913 532 V CB 1.229 33.080 31.823 0.045 0.000 0.983 532 V HN 0.393 nan 8.190 nan 0.000 0.460 533 F N 4.231 124.190 119.950 0.015 0.000 2.404 533 F HA 0.552 5.055 4.527 -0.040 0.000 0.354 533 F C 0.353 176.205 175.800 0.087 0.000 1.122 533 F CA -0.179 57.847 58.000 0.043 0.000 1.080 533 F CB 1.310 40.346 39.000 0.059 0.000 1.131 533 F HN 0.367 nan 8.300 nan 0.000 0.471 534 K N 2.613 123.108 120.400 0.158 0.000 2.395 534 K HA 0.856 5.152 4.320 -0.040 0.000 0.247 534 K C -0.188 176.478 176.600 0.110 0.000 0.973 534 K CA -0.409 55.956 56.287 0.130 0.000 0.828 534 K CB 2.270 34.807 32.500 0.061 0.000 1.272 534 K HN 0.817 nan 8.250 nan 0.000 0.439 535 G N 1.481 110.341 108.800 0.100 0.000 2.347 535 G HA2 -0.009 3.927 3.960 -0.040 0.000 0.224 535 G HA3 -0.009 3.927 3.960 -0.040 0.000 0.224 535 G C -1.806 173.152 174.900 0.097 0.000 1.318 535 G CA -0.549 44.604 45.100 0.089 0.000 1.016 535 G HN 0.534 nan 8.290 nan 0.000 0.469 536 E N 1.274 121.545 120.200 0.119 0.000 2.182 536 E HA 0.661 4.987 4.350 -0.040 0.000 0.258 536 E C -2.604 174.087 176.600 0.152 0.000 0.879 536 E CA -2.042 54.421 56.400 0.106 0.000 0.754 536 E CB 1.891 31.638 29.700 0.079 0.000 1.162 536 E HN 0.250 nan 8.360 nan 0.000 0.419 537 P HA -0.086 nan 4.420 nan 0.000 0.261 537 P C -0.240 177.118 177.300 0.096 0.000 1.165 537 P CA 0.946 64.102 63.100 0.093 0.000 0.759 537 P CB 0.374 32.105 31.700 0.052 0.000 0.772 538 E N 1.141 121.382 120.200 0.067 0.000 4.153 538 E HA -0.299 4.027 4.350 -0.040 0.000 0.376 538 E C 0.611 177.380 176.600 0.282 0.000 0.598 538 E CA 1.148 57.592 56.400 0.073 0.000 1.343 538 E CB -0.563 29.164 29.700 0.046 0.000 1.793 538 E HN 0.393 nan 8.360 nan 0.000 0.392 539 K N -1.041 119.576 120.400 0.361 0.000 2.353 539 K HA 0.457 4.753 4.320 -0.040 0.000 0.206 539 K C 0.184 176.906 176.600 0.203 0.000 1.191 539 K CA 0.920 57.363 56.287 0.259 0.000 0.897 539 K CB 1.274 33.853 32.500 0.132 0.000 1.283 539 K HN 0.110 nan 8.250 nan 0.000 0.477 540 A N 0.922 123.858 122.820 0.194 0.000 2.488 540 A HA 0.650 4.946 4.320 -0.040 0.000 0.295 540 A C -0.840 176.809 177.584 0.107 0.000 1.045 540 A CA -0.337 51.674 52.037 -0.044 0.000 0.703 540 A CB 1.898 20.868 19.000 -0.049 0.000 1.271 540 A HN 0.161 nan 8.150 nan 0.000 0.400 541 G N 0.834 109.635 108.800 0.002 0.000 2.513 541 G HA2 0.625 4.561 3.960 -0.040 0.000 0.317 541 G HA3 0.625 4.561 3.960 -0.040 0.000 0.317 541 G C -1.151 173.732 174.900 -0.028 0.000 1.277 541 G CA -0.549 44.660 45.100 0.181 0.000 0.955 541 G HN 0.692 nan 8.290 nan 0.000 0.484 542 L N 1.515 122.693 121.223 -0.074 0.000 2.376 542 L HA 0.720 5.036 4.340 -0.040 0.000 0.275 542 L C 0.136 176.792 176.870 -0.357 0.000 0.987 542 L CA -0.956 53.768 54.840 -0.193 0.000 0.828 542 L CB 2.083 44.070 42.059 -0.120 0.000 1.249 542 L HN 0.650 nan 8.230 nan 0.000 0.409 543 A N 1.610 124.079 122.820 -0.586 0.000 2.350 543 A HA 0.780 5.076 4.320 -0.040 0.000 0.324 543 A C 0.114 177.453 177.584 -0.408 0.000 1.118 543 A CA -0.503 51.040 52.037 -0.823 0.000 0.783 543 A CB 1.464 19.429 19.000 -1.726 0.000 1.236 543 A HN 0.703 nan 8.150 nan 0.000 0.457 544 T N 0.106 114.509 114.554 -0.252 0.000 2.788 544 T HA 0.498 4.824 4.350 -0.040 0.000 0.287 544 T C 0.700 175.367 174.700 -0.057 0.000 1.007 544 T CA -0.155 61.874 62.100 -0.118 0.000 1.005 544 T CB 0.423 69.254 68.868 -0.063 0.000 1.012 544 T HN 0.550 nan 8.240 nan 0.000 0.530 545 S N 2.272 117.963 115.700 -0.015 0.000 2.596 545 S HA 0.276 4.722 4.470 -0.040 0.000 0.260 545 S C -2.268 172.381 174.600 0.082 0.000 1.336 545 S CA -0.705 57.519 58.200 0.041 0.000 0.993 545 S CB -0.281 62.898 63.200 -0.035 0.000 0.923 545 S HN 0.627 nan 8.310 nan 0.000 0.567 546 P HA 0.183 nan 4.420 nan 0.000 0.271 546 P C -0.757 176.573 177.300 0.051 0.000 1.226 546 P CA -0.114 63.069 63.100 0.139 0.000 0.765 546 P CB 0.338 32.157 31.700 0.198 0.000 0.835 547 V N 0.520 120.454 119.914 0.033 0.000 3.155 547 V HA 0.727 4.823 4.120 -0.040 0.000 0.313 547 V C 0.172 176.266 176.094 0.000 0.000 1.162 547 V CA -1.061 61.243 62.300 0.006 0.000 1.048 547 V CB 1.249 33.068 31.823 -0.008 0.000 1.092 547 V HN 0.525 nan 8.190 nan 0.000 0.447 548 T N -0.689 113.864 114.554 -0.002 0.000 2.932 548 T HA 0.220 4.546 4.350 -0.040 0.000 0.312 548 T C 1.103 175.782 174.700 -0.035 0.000 1.071 548 T CA 0.212 62.313 62.100 0.000 0.000 1.128 548 T CB 0.397 69.276 68.868 0.018 0.000 0.984 548 T HN 0.734 nan 8.240 nan 0.000 0.549 549 L N 1.061 122.262 121.223 -0.038 0.000 2.051 549 L HA -0.180 4.136 4.340 -0.040 0.000 0.214 549 L C 2.787 179.463 176.870 -0.323 0.000 1.076 549 L CA 2.164 56.918 54.840 -0.143 0.000 0.758 549 L CB -0.499 41.529 42.059 -0.050 0.000 0.890 549 L HN 0.836 nan 8.230 nan 0.000 0.433 550 K N -0.448 119.873 120.400 -0.130 0.000 2.026 550 K HA -0.145 4.151 4.320 -0.040 0.000 0.208 550 K C 1.820 178.393 176.600 -0.044 0.000 1.048 550 K CA 2.236 58.507 56.287 -0.025 0.000 0.929 550 K CB -0.590 32.020 32.500 0.184 0.000 0.713 550 K HN 0.148 nan 8.250 nan 0.000 0.439 551 T N -0.447 114.091 114.554 -0.027 0.000 2.746 551 T HA -0.048 4.278 4.350 -0.040 0.000 0.267 551 T C 1.820 176.495 174.700 -0.042 0.000 1.039 551 T CA 1.472 63.565 62.100 -0.012 0.000 1.142 551 T CB -0.704 68.161 68.868 -0.005 0.000 0.866 551 T HN 0.522 nan 8.240 nan 0.000 0.444 552 G N 1.005 109.753 108.800 -0.086 0.000 2.396 552 G HA2 -0.083 3.853 3.960 -0.040 0.000 0.214 552 G HA3 -0.083 3.853 3.960 -0.040 0.000 0.214 552 G C 1.537 176.374 174.900 -0.106 0.000 1.166 552 G CA 0.281 45.328 45.100 -0.087 0.000 0.793 552 G HN 0.240 nan 8.290 nan 0.000 0.533 553 M N 1.023 120.474 119.600 -0.248 0.000 2.175 553 M HA -0.013 4.443 4.480 -0.040 0.000 0.264 553 M C 2.192 178.453 176.300 -0.064 0.000 1.063 553 M CA 0.564 55.702 55.300 -0.270 0.000 1.119 553 M CB -1.290 30.821 32.600 -0.814 0.000 1.377 553 M HN 0.266 nan 8.290 nan 0.000 0.415 554 N N 0.590 119.279 118.700 -0.017 0.000 2.036 554 N HA -0.236 4.480 4.740 -0.040 0.000 0.195 554 N C 1.705 177.201 175.510 -0.023 0.000 1.037 554 N CA 1.846 54.951 53.050 0.093 0.000 0.855 554 N CB -0.084 38.481 38.487 0.130 0.000 1.033 554 N HN 0.507 nan 8.380 nan 0.000 0.423 555 E N -0.527 119.652 120.200 -0.034 0.000 2.077 555 E HA -0.196 4.130 4.350 -0.040 0.000 0.193 555 E C 2.049 178.598 176.600 -0.084 0.000 0.989 555 E CA 0.802 57.157 56.400 -0.075 0.000 0.800 555 E CB -0.288 29.394 29.700 -0.031 0.000 0.746 555 E HN 0.341 nan 8.360 nan 0.000 0.452 556 F N 1.364 121.221 119.950 -0.154 0.000 2.102 556 F HA -0.146 4.357 4.527 -0.040 0.000 0.298 556 F C 1.992 177.685 175.800 -0.177 0.000 1.105 556 F CA 1.446 59.358 58.000 -0.145 0.000 1.239 556 F CB -0.173 38.747 39.000 -0.133 0.000 0.991 556 F HN 0.004 nan 8.300 nan 0.000 0.474 557 L N -0.014 121.140 121.223 -0.115 0.000 2.083 557 L HA -0.206 4.111 4.340 -0.040 0.000 0.209 557 L C 2.653 179.308 176.870 -0.358 0.000 1.083 557 L CA 1.581 56.296 54.840 -0.209 0.000 0.752 557 L CB -0.750 41.262 42.059 -0.078 0.000 0.899 557 L HN 0.149 nan 8.230 nan 0.000 0.433 558 R N 0.665 120.788 120.500 -0.629 0.000 2.083 558 R HA -0.235 4.081 4.340 -0.040 0.000 0.237 558 R C 2.158 178.142 176.300 -0.526 0.000 1.137 558 R CA 1.876 57.325 56.100 -1.085 0.000 0.951 558 R CB -0.131 29.480 30.300 -1.149 0.000 0.851 558 R HN 0.310 nan 8.270 nan 0.000 0.434 559 E N -0.177 119.780 120.200 -0.404 0.000 2.110 559 E HA -0.183 4.143 4.350 -0.040 0.000 0.193 559 E C 1.572 178.001 176.600 -0.286 0.000 0.988 559 E CA 0.969 57.188 56.400 -0.302 0.000 0.804 559 E CB 0.017 29.538 29.700 -0.298 0.000 0.745 559 E HN 0.202 nan 8.360 nan 0.000 0.458 560 L N 1.137 122.137 121.223 -0.371 0.000 2.552 560 L HA -0.008 4.308 4.340 -0.040 0.000 0.227 560 L C -0.026 176.755 176.870 -0.149 0.000 1.146 560 L CA 1.280 55.940 54.840 -0.301 0.000 0.858 560 L CB -0.389 41.416 42.059 -0.424 0.000 0.969 560 L HN 0.129 nan 8.230 nan 0.000 0.451 561 E N -1.064 119.073 120.200 -0.104 0.000 2.586 561 E HA -0.192 4.134 4.350 -0.040 0.000 0.259 561 E C -0.188 176.492 176.600 0.132 0.000 1.107 561 E CA 0.599 57.027 56.400 0.047 0.000 0.754 561 E CB -2.118 27.594 29.700 0.021 0.000 1.335 561 E HN 0.378 nan 8.360 nan 0.000 0.411 562 V N -2.914 117.093 119.914 0.155 0.000 3.001 562 V HA 0.862 4.958 4.120 -0.040 0.000 0.314 562 V C 0.266 176.553 176.094 0.321 0.000 1.099 562 V CA -0.259 62.180 62.300 0.233 0.000 0.989 562 V CB 2.278 34.241 31.823 0.233 0.000 1.040 562 V HN 0.186 nan 8.190 nan 0.000 0.434 563 T N 0.067 114.816 114.554 0.325 0.000 2.863 563 T HA 0.791 5.118 4.350 -0.040 0.000 0.285 563 T C -1.099 173.911 174.700 0.517 0.000 1.009 563 T CA -0.293 61.985 62.100 0.298 0.000 0.989 563 T CB 1.559 70.480 68.868 0.087 0.000 1.004 563 T HN 0.507 nan 8.240 nan 0.000 0.455 564 F N 2.225 122.235 119.950 0.100 0.000 2.495 564 F HA 0.661 5.164 4.527 -0.040 0.000 0.327 564 F C 0.751 176.500 175.800 -0.084 0.000 1.103 564 F CA -1.547 56.466 58.000 0.022 0.000 0.949 564 F CB 2.110 41.131 39.000 0.034 0.000 1.142 564 F HN 0.779 nan 8.300 nan 0.000 0.457 565 R N 1.931 122.440 120.500 0.015 0.000 2.960 565 R HA 0.735 5.051 4.340 -0.040 0.000 0.249 565 R C -0.826 175.390 176.300 -0.140 0.000 1.192 565 R CA -1.206 54.852 56.100 -0.070 0.000 1.035 565 R CB 1.432 31.699 30.300 -0.055 0.000 1.234 565 R HN 0.330 nan 8.270 nan 0.000 0.493 566 R N 0.992 121.418 120.500 -0.123 0.000 2.312 566 R HA 0.159 4.475 4.340 -0.040 0.000 0.311 566 R C -0.892 175.342 176.300 -0.110 0.000 1.004 566 R CA -0.646 55.380 56.100 -0.123 0.000 0.902 566 R CB 1.097 31.348 30.300 -0.081 0.000 1.073 566 R HN 0.728 nan 8.270 nan 0.000 0.457 567 D N 1.191 121.513 120.400 -0.130 0.000 2.424 567 D HA 0.132 4.748 4.640 -0.040 0.000 0.244 567 D C 1.132 177.390 176.300 -0.069 0.000 1.134 567 D CA 0.124 54.061 54.000 -0.106 0.000 0.881 567 D CB 1.155 41.881 40.800 -0.123 0.000 1.191 567 D HN 0.533 nan 8.370 nan 0.000 0.445 568 A N 3.506 126.291 122.820 -0.058 0.000 1.877 568 A HA -0.208 4.088 4.320 -0.040 0.000 0.216 568 A C 1.945 179.511 177.584 -0.029 0.000 1.186 568 A CA 1.845 53.857 52.037 -0.040 0.000 0.620 568 A CB -0.737 18.239 19.000 -0.040 0.000 0.822 568 A HN 0.748 nan 8.150 nan 0.000 0.443 569 E N -0.133 120.048 120.200 -0.032 0.000 2.028 569 E HA -0.129 4.197 4.350 -0.040 0.000 0.191 569 E C 1.957 178.553 176.600 -0.008 0.000 0.988 569 E CA 2.398 58.785 56.400 -0.022 0.000 0.799 569 E CB -0.364 29.319 29.700 -0.029 0.000 0.755 569 E HN 0.605 nan 8.360 nan 0.000 0.447 570 T N -3.945 110.604 114.554 -0.009 0.000 3.023 570 T HA 0.325 4.651 4.350 -0.040 0.000 0.253 570 T C 1.438 176.178 174.700 0.066 0.000 1.038 570 T CA 0.378 62.498 62.100 0.033 0.000 0.962 570 T CB 0.243 69.132 68.868 0.036 0.000 1.018 570 T HN 0.389 nan 8.240 nan 0.000 0.521 571 G N 3.179 111.983 108.800 0.008 0.000 2.187 571 G HA2 -0.352 3.584 3.960 -0.040 0.000 0.261 571 G HA3 -0.352 3.584 3.960 -0.040 0.000 0.261 571 G C 0.174 175.025 174.900 -0.081 0.000 1.000 571 G CA 0.391 45.498 45.100 0.010 0.000 0.718 571 G HN 1.057 nan 8.290 nan 0.000 0.519 572 R N -0.189 120.148 120.500 -0.272 0.000 2.582 572 R HA 0.540 4.856 4.340 -0.040 0.000 0.271 572 R C -2.589 173.412 176.300 -0.498 0.000 1.078 572 R CA -1.586 54.049 56.100 -0.774 0.000 1.127 572 R CB 0.486 30.322 30.300 -0.774 0.000 1.038 572 R HN 0.119 nan 8.270 nan 0.000 0.500 573 P HA 0.109 nan 4.420 nan 0.000 0.271 573 P C -0.966 176.043 177.300 -0.485 0.000 1.216 573 P CA -0.109 62.751 63.100 -0.401 0.000 0.771 573 P CB 0.636 32.163 31.700 -0.289 0.000 0.864 574 R N 1.923 122.151 120.500 -0.454 0.000 2.534 574 R HA 0.466 4.782 4.340 -0.040 0.000 0.301 574 R C -0.948 175.100 176.300 -0.422 0.000 0.961 574 R CA -1.088 54.789 56.100 -0.373 0.000 0.871 574 R CB 2.058 32.225 30.300 -0.220 0.000 1.170 574 R HN 0.311 nan 8.270 nan 0.000 0.446 575 V N 4.444 124.149 119.914 -0.347 0.000 2.383 575 V HA 0.230 4.326 4.120 -0.040 0.000 0.275 575 V C -0.241 175.868 176.094 0.026 0.000 1.036 575 V CA -0.799 61.450 62.300 -0.086 0.000 0.889 575 V CB 1.043 32.975 31.823 0.183 0.000 0.985 575 V HN 0.574 nan 8.190 nan 0.000 0.459 576 N N 5.862 124.618 118.700 0.094 0.000 2.440 576 N HA 0.094 4.810 4.740 -0.040 0.000 0.265 576 N C -0.216 175.333 175.510 0.064 0.000 1.239 576 N CA 0.288 53.368 53.050 0.051 0.000 0.909 576 N CB 0.497 39.028 38.487 0.074 0.000 1.066 576 N HN 0.665 nan 8.380 nan 0.000 0.474 577 K N 1.901 122.232 120.400 -0.116 0.000 2.489 577 K HA 0.070 4.366 4.320 -0.040 0.000 0.278 577 K C 0.430 177.037 176.600 0.012 0.000 1.000 577 K CA -0.267 55.864 56.287 -0.260 0.000 1.012 577 K CB 0.532 32.805 32.500 -0.379 0.000 0.903 577 K HN 0.346 nan 8.250 nan 0.000 0.485 578 I N 2.670 123.343 120.570 0.170 0.000 2.826 578 I HA -0.115 4.031 4.170 -0.040 0.000 0.295 578 I C 1.658 177.814 176.117 0.064 0.000 1.213 578 I CA 1.192 62.584 61.300 0.154 0.000 1.436 578 I CB -0.594 37.519 38.000 0.187 0.000 1.348 578 I HN 1.042 nan 8.210 nan 0.000 0.570 579 G N 4.521 113.345 108.800 0.041 0.000 2.258 579 G HA2 -0.258 3.678 3.960 -0.040 0.000 0.233 579 G HA3 -0.258 3.678 3.960 -0.040 0.000 0.233 579 G C 0.422 175.314 174.900 -0.013 0.000 1.006 579 G CA 0.263 45.367 45.100 0.006 0.000 0.620 579 G HN 0.866 nan 8.290 nan 0.000 0.511 580 S N -0.231 115.470 115.700 0.002 0.000 2.587 580 S HA 0.403 4.849 4.470 -0.040 0.000 0.260 580 S C 1.088 175.713 174.600 0.043 0.000 1.353 580 S CA 0.509 58.718 58.200 0.015 0.000 0.995 580 S CB 0.728 63.938 63.200 0.016 0.000 0.912 580 S HN 0.560 nan 8.310 nan 0.000 0.568 581 Y N 0.707 120.990 120.300 -0.029 0.000 2.030 581 Y HA -0.134 4.392 4.550 -0.040 0.000 0.274 581 Y C 2.179 178.062 175.900 -0.028 0.000 1.153 581 Y CA 1.885 59.968 58.100 -0.027 0.000 1.115 581 Y CB -0.504 37.939 38.460 -0.029 0.000 0.969 581 Y HN 0.476 nan 8.280 nan 0.000 0.488 582 L N 0.092 121.438 121.223 0.204 0.000 2.362 582 L HA -0.160 4.156 4.340 -0.040 0.000 0.219 582 L C 1.915 178.813 176.870 0.046 0.000 1.134 582 L CA 1.783 56.679 54.840 0.094 0.000 0.807 582 L CB -1.606 40.476 42.059 0.037 0.000 0.927 582 L HN 0.317 nan 8.230 nan 0.000 0.447 583 D N 0.651 121.079 120.400 0.046 0.000 2.103 583 D HA -0.184 4.432 4.640 -0.040 0.000 0.199 583 D C 2.282 178.572 176.300 -0.017 0.000 0.978 583 D CA 1.210 55.223 54.000 0.022 0.000 0.829 583 D CB 0.236 41.062 40.800 0.044 0.000 0.981 583 D HN 0.397 nan 8.370 nan 0.000 0.464 584 R N -0.012 120.481 120.500 -0.012 0.000 2.153 584 R HA 0.074 4.390 4.340 -0.040 0.000 0.218 584 R C 2.291 178.568 176.300 -0.038 0.000 1.072 584 R CA 0.761 56.843 56.100 -0.030 0.000 0.990 584 R CB -0.704 29.576 30.300 -0.034 0.000 0.889 584 R HN 0.141 nan 8.270 nan 0.000 0.452 585 V N 1.457 121.363 119.914 -0.014 0.000 2.283 585 V HA -0.189 3.907 4.120 -0.040 0.000 0.243 585 V C 2.063 178.126 176.094 -0.052 0.000 1.039 585 V CA 1.704 63.998 62.300 -0.011 0.000 1.016 585 V CB -0.196 31.649 31.823 0.037 0.000 0.650 585 V HN 0.403 nan 8.190 nan 0.000 0.449 586 Q N -0.586 119.169 119.800 -0.074 0.000 2.234 586 Q HA -0.286 4.030 4.340 -0.040 0.000 0.206 586 Q C 2.285 178.114 176.000 -0.285 0.000 0.980 586 Q CA 2.034 57.754 55.803 -0.138 0.000 0.869 586 Q CB -0.131 28.532 28.738 -0.125 0.000 0.912 586 Q HN 0.592 nan 8.270 nan 0.000 0.436 587 K N 0.670 120.898 120.400 -0.287 0.000 2.062 587 K HA -0.153 4.143 4.320 -0.040 0.000 0.205 587 K C 1.728 178.227 176.600 -0.168 0.000 1.051 587 K CA 1.088 57.154 56.287 -0.369 0.000 0.941 587 K CB 0.187 32.581 32.500 -0.175 0.000 0.719 587 K HN 0.114 nan 8.250 nan 0.000 0.440 588 E N -0.058 120.089 120.200 -0.089 0.000 2.077 588 E HA -0.145 4.181 4.350 -0.040 0.000 0.193 588 E C 1.895 178.481 176.600 -0.024 0.000 0.989 588 E CA 1.110 57.490 56.400 -0.034 0.000 0.800 588 E CB 0.161 29.849 29.700 -0.021 0.000 0.746 588 E HN 0.183 nan 8.360 nan 0.000 0.452 589 R N -0.866 119.607 120.500 -0.045 0.000 2.189 589 R HA -0.016 4.300 4.340 -0.040 0.000 0.223 589 R C 1.323 177.627 176.300 0.007 0.000 1.092 589 R CA 0.685 56.773 56.100 -0.018 0.000 0.989 589 R CB 0.034 30.321 30.300 -0.023 0.000 0.876 589 R HN 0.283 nan 8.270 nan 0.000 0.457 590 G N 1.747 110.540 108.800 -0.010 0.000 2.147 590 G HA2 -0.269 3.667 3.960 -0.040 0.000 0.244 590 G HA3 -0.269 3.667 3.960 -0.040 0.000 0.244 590 G C -0.384 174.603 174.900 0.144 0.000 1.005 590 G CA 0.395 45.569 45.100 0.124 0.000 0.713 590 G HN 0.394 nan 8.290 nan 0.000 0.515 591 D N -0.583 119.808 120.400 -0.015 0.000 2.781 591 D HA 0.503 5.119 4.640 -0.040 0.000 0.254 591 D C 1.206 177.507 176.300 0.002 0.000 1.213 591 D CA -0.848 53.175 54.000 0.038 0.000 0.994 591 D CB -0.212 40.591 40.800 0.005 0.000 1.019 591 D HN 0.323 nan 8.370 nan 0.000 0.514 592 Y N 0.489 120.845 120.300 0.093 0.000 2.263 592 Y HA -0.014 4.511 4.550 -0.040 0.000 0.292 592 Y C 0.558 176.553 175.900 0.159 0.000 1.130 592 Y CA 0.730 58.889 58.100 0.099 0.000 1.179 592 Y CB -0.014 38.481 38.460 0.059 0.000 0.998 592 Y HN 0.293 nan 8.280 nan 0.000 0.532 593 Y N 0.763 121.177 120.300 0.191 0.000 2.854 593 Y HA 0.400 4.926 4.550 -0.040 0.000 0.330 593 Y C -0.051 175.939 175.900 0.150 0.000 1.037 593 Y CA -1.325 56.874 58.100 0.165 0.000 1.263 593 Y CB 0.450 38.978 38.460 0.113 0.000 1.120 593 Y HN -0.243 nan 8.280 nan 0.000 0.532 594 S N 5.453 121.125 115.700 -0.047 0.000 2.523 594 S HA 0.237 4.684 4.470 -0.040 0.000 0.275 594 S C 0.646 175.153 174.600 -0.155 0.000 1.281 594 S CA -0.717 57.450 58.200 -0.055 0.000 1.050 594 S CB 0.259 63.443 63.200 -0.027 0.000 0.937 594 S HN 0.815 nan 8.310 nan 0.000 0.492 595 M N 4.217 123.783 119.600 -0.057 0.000 2.493 595 M HA 0.390 4.846 4.480 -0.040 0.000 0.244 595 M C -0.532 175.754 176.300 -0.022 0.000 1.182 595 M CA -0.205 55.072 55.300 -0.039 0.000 0.981 595 M CB 0.074 32.704 32.600 0.050 0.000 1.551 595 M HN 0.186 nan 8.290 nan 0.000 0.476 596 V N 2.286 122.180 119.914 -0.032 0.000 2.407 596 V HA 0.297 4.394 4.120 -0.040 0.000 0.278 596 V C 0.402 176.474 176.094 -0.036 0.000 1.037 596 V CA -0.796 61.490 62.300 -0.024 0.000 0.900 596 V CB 1.554 33.367 31.823 -0.018 0.000 0.983 596 V HN 0.320 nan 8.190 nan 0.000 0.459 597 L N 4.185 125.391 121.223 -0.029 0.000 2.410 597 L HA 0.163 4.479 4.340 -0.040 0.000 0.273 597 L C 1.087 177.933 176.870 -0.040 0.000 1.152 597 L CA 0.895 55.715 54.840 -0.034 0.000 0.855 597 L CB 0.665 42.710 42.059 -0.022 0.000 1.129 597 L HN 1.086 nan 8.230 nan 0.000 0.463 598 S N 2.019 117.689 115.700 -0.050 0.000 3.797 598 S HA -0.141 4.305 4.470 -0.040 0.000 0.374 598 S C 0.526 175.091 174.600 -0.057 0.000 0.970 598 S CA 0.698 58.865 58.200 -0.054 0.000 1.177 598 S CB -0.784 62.388 63.200 -0.048 0.000 0.891 598 S HN 0.881 nan 8.310 nan 0.000 0.491 599 T N 0.000 114.520 114.554 -0.057 0.000 3.816 599 T HA 0.000 4.326 4.350 -0.040 0.000 0.228 599 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 599 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 599 T HN 0.000 nan 8.240 nan 0.000 0.658