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 2wqx_1_A DATA FIRST_RESID 36 DATA SEQUENCE ETITVPTPIK QIFSDDAFAE TIKDNLKKKS VTDAVTQNEL NSIDQIIANN DATA SEQUENCE SDIKSVQGIQ YLPNVTKLFL NGNKLTDIKP LANLKNLGWL FLDENKVKDL DATA SEQUENCE SSLKDLKKLK SLSLEHNGIS DINGLVHLPQ LESLYLGNNK ITDITVLSRL DATA SEQUENCE TKLDTLSLED NQIRRIVPLA RLTKLQNLYL SKNHISDLRA LRGLKNLDVL DATA SEQUENCE ELFSQEALNK PINHQSNLVV PNTVKNTDGS LVTPEIISDD GDYEKPNVKW DATA SEQUENCE HLPEFTNEVS FIFYQPVTIG KAKARFHGRV TQPLKE 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 36 E HA 0.000 nan 4.350 nan 0.000 0.291 36 E C 0.000 176.583 176.600 -0.028 0.000 1.382 36 E CA 0.000 56.233 56.400 -0.279 0.000 0.976 36 E CB 0.000 29.623 29.700 -0.128 0.000 0.812 37 T N -0.304 114.351 114.554 0.168 0.000 2.883 37 T HA 0.759 5.125 4.350 0.027 0.000 0.301 37 T C -0.101 174.781 174.700 0.302 0.000 1.158 37 T CA -0.972 61.310 62.100 0.304 0.000 1.007 37 T CB 2.022 70.967 68.868 0.130 0.000 1.186 37 T HN 0.192 nan 8.240 nan 0.000 0.499 38 I N -0.215 120.418 120.570 0.106 0.000 2.460 38 I HA 0.721 4.908 4.170 0.027 0.000 0.298 38 I C 0.655 176.762 176.117 -0.018 0.000 0.989 38 I CA -0.860 60.405 61.300 -0.059 0.000 1.173 38 I CB 2.286 40.138 38.000 -0.245 0.000 1.338 38 I HN 0.900 nan 8.210 nan 0.000 0.456 39 T N 1.656 116.197 114.554 -0.022 0.000 3.084 39 T HA 0.379 4.745 4.350 0.027 0.000 0.270 39 T C 0.228 174.918 174.700 -0.017 0.000 1.008 39 T CA 0.101 62.196 62.100 -0.008 0.000 0.900 39 T CB -0.376 68.495 68.868 0.004 0.000 1.084 39 T HN 0.719 nan 8.240 nan 0.000 0.538 40 V N -2.453 117.442 119.914 -0.031 0.000 3.007 40 V HA 0.772 4.909 4.120 0.027 0.000 0.311 40 V C -3.243 172.828 176.094 -0.039 0.000 1.120 40 V CA -3.210 59.072 62.300 -0.030 0.000 0.980 40 V CB 1.459 33.265 31.823 -0.029 0.000 1.033 40 V HN -0.155 nan 8.190 nan 0.000 0.429 41 P HA 0.313 nan 4.420 nan 0.000 0.262 41 P C -0.367 176.908 177.300 -0.042 0.000 1.182 41 P CA 0.659 63.740 63.100 -0.032 0.000 0.761 41 P CB 0.230 31.917 31.700 -0.021 0.000 0.795 42 T N 4.480 119.003 114.554 -0.052 0.000 2.921 42 T HA 0.392 4.758 4.350 0.027 0.000 0.297 42 T C -2.737 171.936 174.700 -0.045 0.000 1.013 42 T CA -1.678 60.383 62.100 -0.065 0.000 0.990 42 T CB 1.443 70.239 68.868 -0.120 0.000 1.023 42 T HN 0.096 nan 8.240 nan 0.000 0.447 43 P HA 0.161 nan 4.420 nan 0.000 0.261 43 P C 0.980 178.285 177.300 0.010 0.000 1.183 43 P CA 0.097 63.191 63.100 -0.010 0.000 0.761 43 P CB 0.306 32.001 31.700 -0.008 0.000 0.785 44 I N 3.297 123.896 120.570 0.047 0.000 2.185 44 I HA -0.343 3.843 4.170 0.027 0.000 0.246 44 I C 2.232 178.456 176.117 0.178 0.000 1.088 44 I CA 1.802 63.187 61.300 0.142 0.000 1.347 44 I CB -0.333 37.716 38.000 0.082 0.000 1.041 44 I HN 0.493 nan 8.210 nan 0.000 0.415 45 K N 0.919 121.373 120.400 0.090 0.000 2.283 45 K HA -0.235 4.101 4.320 0.027 0.000 0.202 45 K C 2.070 178.703 176.600 0.057 0.000 1.048 45 K CA 1.310 57.647 56.287 0.085 0.000 0.948 45 K CB -0.063 32.466 32.500 0.049 0.000 0.742 45 K HN 0.358 nan 8.250 nan 0.000 0.458 46 Q N 0.644 120.453 119.800 0.014 0.000 2.046 46 Q HA -0.098 4.259 4.340 0.027 0.000 0.200 46 Q C 1.993 177.944 176.000 -0.082 0.000 0.975 46 Q CA 1.696 57.482 55.803 -0.029 0.000 0.836 46 Q CB 0.005 28.713 28.738 -0.051 0.000 0.896 46 Q HN 0.413 nan 8.270 nan 0.000 0.428 47 I N -0.688 119.784 120.570 -0.163 0.000 2.277 47 I HA -0.136 4.050 4.170 0.027 0.000 0.243 47 I C 0.097 175.962 176.117 -0.419 0.000 1.094 47 I CA 0.467 61.511 61.300 -0.428 0.000 1.393 47 I CB 0.154 37.689 38.000 -0.775 0.000 1.078 47 I HN 0.024 nan 8.210 nan 0.000 0.417 48 F N 1.467 121.440 119.950 0.039 0.000 2.303 48 F HA 0.156 4.699 4.527 0.027 0.000 0.368 48 F C 1.699 177.570 175.800 0.118 0.000 1.105 48 F CA -0.585 57.484 58.000 0.115 0.000 1.153 48 F CB 0.536 39.549 39.000 0.021 0.000 1.362 48 F HN -0.056 nan 8.300 nan 0.000 0.511 49 S N -0.250 115.585 115.700 0.224 0.000 2.399 49 S HA -0.163 4.323 4.470 0.027 0.000 0.231 49 S C 0.686 175.380 174.600 0.158 0.000 1.022 49 S CA 0.666 58.955 58.200 0.147 0.000 0.983 49 S CB -0.215 63.048 63.200 0.104 0.000 0.803 49 S HN 0.530 nan 8.310 nan 0.000 0.480 50 D N 1.831 122.360 120.400 0.214 0.000 2.348 50 D HA 0.144 4.801 4.640 0.027 0.000 0.253 50 D C 0.283 176.694 176.300 0.186 0.000 1.161 50 D CA -0.138 53.972 54.000 0.184 0.000 0.876 50 D CB 1.047 41.962 40.800 0.192 0.000 1.160 50 D HN 0.051 nan 8.370 nan 0.000 0.459 51 D N 3.112 123.585 120.400 0.121 0.000 2.117 51 D HA -0.158 4.498 4.640 0.027 0.000 0.197 51 D C 1.660 178.015 176.300 0.093 0.000 0.987 51 D CA 1.324 55.379 54.000 0.092 0.000 0.829 51 D CB -0.010 40.827 40.800 0.062 0.000 0.961 51 D HN 0.564 nan 8.370 nan 0.000 0.460 52 A N 0.304 123.188 122.820 0.106 0.000 1.933 52 A HA -0.167 4.169 4.320 0.027 0.000 0.218 52 A C 2.047 179.729 177.584 0.164 0.000 1.175 52 A CA 0.827 52.927 52.037 0.105 0.000 0.628 52 A CB -0.772 18.286 19.000 0.096 0.000 0.814 52 A HN 0.174 nan 8.150 nan 0.000 0.444 53 F N 0.848 120.811 119.950 0.022 0.000 2.113 53 F HA 0.026 4.569 4.527 0.027 0.000 0.297 53 F C 2.603 178.359 175.800 -0.073 0.000 1.103 53 F CA 0.519 58.517 58.000 -0.003 0.000 1.248 53 F CB -0.804 38.234 39.000 0.064 0.000 0.999 53 F HN 0.262 nan 8.300 nan 0.000 0.475 54 A N 0.238 123.065 122.820 0.011 0.000 1.903 54 A HA -0.247 4.089 4.320 0.027 0.000 0.219 54 A C 2.222 179.710 177.584 -0.160 0.000 1.191 54 A CA 2.093 54.078 52.037 -0.087 0.000 0.638 54 A CB -0.888 18.148 19.000 0.059 0.000 0.823 54 A HN 0.428 nan 8.150 nan 0.000 0.451 55 E N -0.693 119.463 120.200 -0.072 0.000 2.077 55 E HA -0.134 4.232 4.350 0.027 0.000 0.193 55 E C 2.202 178.734 176.600 -0.113 0.000 0.989 55 E CA 1.659 58.018 56.400 -0.068 0.000 0.800 55 E CB -0.795 28.894 29.700 -0.018 0.000 0.746 55 E HN 0.642 nan 8.360 nan 0.000 0.452 56 T N 2.092 116.569 114.554 -0.128 0.000 2.665 56 T HA -0.149 4.218 4.350 0.027 0.000 0.268 56 T C 1.939 176.459 174.700 -0.300 0.000 1.035 56 T CA 0.996 62.998 62.100 -0.162 0.000 1.151 56 T CB -0.097 68.720 68.868 -0.085 0.000 0.862 56 T HN 0.053 nan 8.240 nan 0.000 0.438 57 I N 1.353 121.598 120.570 -0.541 0.000 2.179 57 I HA -0.117 4.069 4.170 0.027 0.000 0.242 57 I C 2.450 178.381 176.117 -0.310 0.000 1.088 57 I CA 1.391 62.338 61.300 -0.589 0.000 1.357 57 I CB -1.130 36.244 38.000 -1.043 0.000 1.051 57 I HN 0.292 nan 8.210 nan 0.000 0.409 58 K N 0.914 121.174 120.400 -0.234 0.000 2.044 58 K HA -0.251 4.085 4.320 0.027 0.000 0.210 58 K C 1.643 178.179 176.600 -0.107 0.000 1.049 58 K CA 2.171 58.379 56.287 -0.132 0.000 0.927 58 K CB -0.028 32.415 32.500 -0.093 0.000 0.713 58 K HN 0.240 nan 8.250 nan 0.000 0.443 59 D N 0.184 120.519 120.400 -0.108 0.000 2.144 59 D HA -0.160 4.496 4.640 0.027 0.000 0.200 59 D C 1.720 177.969 176.300 -0.085 0.000 0.978 59 D CA 0.680 54.631 54.000 -0.082 0.000 0.833 59 D CB -0.486 40.273 40.800 -0.069 0.000 0.961 59 D HN 0.328 nan 8.370 nan 0.000 0.470 60 N N 0.678 119.311 118.700 -0.113 0.000 2.120 60 N HA -0.112 4.644 4.740 0.027 0.000 0.188 60 N C 1.499 176.960 175.510 -0.082 0.000 1.024 60 N CA 0.659 53.649 53.050 -0.100 0.000 0.852 60 N CB -0.028 38.379 38.487 -0.133 0.000 1.003 60 N HN 0.205 nan 8.380 nan 0.000 0.424 61 L N 0.827 121.996 121.223 -0.090 0.000 2.592 61 L HA 0.129 4.486 4.340 0.027 0.000 0.227 61 L C 0.286 177.125 176.870 -0.051 0.000 1.127 61 L CA 0.038 54.839 54.840 -0.065 0.000 0.884 61 L CB 0.091 42.111 42.059 -0.065 0.000 1.065 61 L HN 0.011 nan 8.230 nan 0.000 0.457 62 K N -0.665 119.703 120.400 -0.054 0.000 3.069 62 K HA -0.159 4.177 4.320 0.027 0.000 0.267 62 K C -0.127 176.451 176.600 -0.037 0.000 1.082 62 K CA 0.736 56.997 56.287 -0.042 0.000 0.782 62 K CB -1.641 30.839 32.500 -0.033 0.000 1.230 62 K HN 0.222 nan 8.250 nan 0.000 0.488 63 K N 1.321 121.695 120.400 -0.043 0.000 2.180 63 K HA 0.162 4.498 4.320 0.027 0.000 0.251 63 K C 1.609 178.191 176.600 -0.031 0.000 1.014 63 K CA -0.142 56.124 56.287 -0.035 0.000 0.913 63 K CB 0.525 33.003 32.500 -0.037 0.000 1.008 63 K HN 0.077 nan 8.250 nan 0.000 0.490 64 K N 0.259 120.645 120.400 -0.024 0.000 2.076 64 K HA -0.031 4.305 4.320 0.027 0.000 0.204 64 K C 1.120 177.708 176.600 -0.020 0.000 1.051 64 K CA 0.758 57.033 56.287 -0.020 0.000 0.949 64 K CB 0.140 32.630 32.500 -0.015 0.000 0.726 64 K HN 0.460 nan 8.250 nan 0.000 0.443 65 S N -0.792 114.897 115.700 -0.019 0.000 2.627 65 S HA 0.213 4.699 4.470 0.027 0.000 0.283 65 S C 0.727 175.317 174.600 -0.016 0.000 1.127 65 S CA -0.801 57.389 58.200 -0.016 0.000 0.863 65 S CB 1.853 65.047 63.200 -0.010 0.000 1.121 65 S HN -0.007 nan 8.310 nan 0.000 0.479 66 V N 0.960 120.867 119.914 -0.011 0.000 2.970 66 V HA 0.071 4.207 4.120 0.027 0.000 0.260 66 V C 1.938 178.037 176.094 0.008 0.000 1.100 66 V CA 1.841 64.140 62.300 -0.003 0.000 1.122 66 V CB -1.763 30.063 31.823 0.006 0.000 0.721 66 V HN 0.970 nan 8.190 nan 0.000 0.483 67 T N -3.195 111.360 114.554 0.003 0.000 3.148 67 T HA 0.062 4.428 4.350 0.027 0.000 0.253 67 T C 0.400 175.100 174.700 -0.001 0.000 1.134 67 T CA 0.029 62.131 62.100 0.003 0.000 1.051 67 T CB -0.580 68.289 68.868 0.001 0.000 0.959 67 T HN 0.425 nan 8.240 nan 0.000 0.525 68 D N 2.641 123.039 120.400 -0.003 0.000 2.390 68 D HA 0.497 5.153 4.640 0.027 0.000 0.249 68 D C 0.173 176.470 176.300 -0.005 0.000 1.144 68 D CA 0.002 53.998 54.000 -0.007 0.000 0.880 68 D CB 1.058 41.852 40.800 -0.011 0.000 1.182 68 D HN 0.501 nan 8.370 nan 0.000 0.451 69 A N 2.345 125.160 122.820 -0.008 0.000 2.488 69 A HA 0.434 4.770 4.320 0.027 0.000 0.249 69 A C 0.254 177.832 177.584 -0.009 0.000 1.083 69 A CA -0.392 51.638 52.037 -0.012 0.000 0.768 69 A CB 0.169 19.160 19.000 -0.015 0.000 1.017 69 A HN 0.405 nan 8.150 nan 0.000 0.496 70 V N 0.563 120.471 119.914 -0.009 0.000 2.960 70 V HA 0.923 5.060 4.120 0.027 0.000 0.315 70 V C 0.137 176.221 176.094 -0.016 0.000 1.087 70 V CA -0.120 62.178 62.300 -0.004 0.000 0.982 70 V CB 1.438 33.274 31.823 0.021 0.000 1.039 70 V HN 1.165 nan 8.190 nan 0.000 0.437 71 T N -0.988 113.562 114.554 -0.007 0.000 2.940 71 T HA 0.431 4.797 4.350 0.027 0.000 0.288 71 T C 0.590 175.291 174.700 0.002 0.000 1.033 71 T CA -0.206 61.888 62.100 -0.010 0.000 1.033 71 T CB 1.882 70.748 68.868 -0.004 0.000 1.079 71 T HN 0.715 nan 8.240 nan 0.000 0.496 72 Q N 0.915 120.716 119.800 0.002 0.000 2.181 72 Q HA -0.131 4.225 4.340 0.027 0.000 0.205 72 Q C 1.816 177.836 176.000 0.033 0.000 0.980 72 Q CA 1.923 57.742 55.803 0.028 0.000 0.862 72 Q CB -0.586 28.174 28.738 0.037 0.000 0.905 72 Q HN 0.707 nan 8.270 nan 0.000 0.429 73 N N 0.261 118.973 118.700 0.021 0.000 2.166 73 N HA -0.152 4.604 4.740 0.027 0.000 0.186 73 N C 1.399 176.921 175.510 0.020 0.000 1.019 73 N CA 1.520 54.582 53.050 0.019 0.000 0.856 73 N CB -0.130 38.364 38.487 0.011 0.000 0.993 73 N HN 0.495 nan 8.380 nan 0.000 0.426 74 E N 0.520 120.731 120.200 0.018 0.000 2.107 74 E HA -0.013 4.353 4.350 0.027 0.000 0.191 74 E C 2.025 178.643 176.600 0.029 0.000 0.982 74 E CA 0.439 56.849 56.400 0.016 0.000 0.809 74 E CB -0.078 29.627 29.700 0.008 0.000 0.756 74 E HN 0.284 nan 8.360 nan 0.000 0.459 75 L N 1.292 122.546 121.223 0.052 0.000 2.131 75 L HA -0.159 4.198 4.340 0.027 0.000 0.210 75 L C 1.922 178.840 176.870 0.080 0.000 1.092 75 L CA 0.634 55.528 54.840 0.090 0.000 0.759 75 L CB -0.396 41.746 42.059 0.138 0.000 0.903 75 L HN 0.123 nan 8.230 nan 0.000 0.435 76 N N -0.231 118.506 118.700 0.061 0.000 2.381 76 N HA -0.134 4.622 4.740 0.027 0.000 0.182 76 N C 2.013 177.542 175.510 0.033 0.000 1.025 76 N CA 1.453 54.532 53.050 0.049 0.000 0.888 76 N CB -0.177 38.332 38.487 0.038 0.000 0.965 76 N HN 0.351 nan 8.380 nan 0.000 0.438 77 S N -0.218 115.497 115.700 0.025 0.000 2.522 77 S HA 0.079 4.565 4.470 0.027 0.000 0.227 77 S C 0.797 175.404 174.600 0.011 0.000 0.986 77 S CA -0.120 58.088 58.200 0.013 0.000 0.929 77 S CB -0.332 62.871 63.200 0.005 0.000 0.769 77 S HN 0.156 nan 8.310 nan 0.000 0.529 78 I N 2.660 123.243 120.570 0.021 0.000 2.421 78 I HA 0.167 4.353 4.170 0.027 0.000 0.291 78 I C 1.054 177.185 176.117 0.023 0.000 1.089 78 I CA -0.065 61.246 61.300 0.018 0.000 1.354 78 I CB 0.988 39.003 38.000 0.025 0.000 1.413 78 I HN 0.198 nan 8.210 nan 0.000 0.513 79 D N 4.570 124.977 120.400 0.011 0.000 2.338 79 D HA -0.009 4.648 4.640 0.027 0.000 0.208 79 D C 0.466 176.779 176.300 0.020 0.000 0.997 79 D CA 0.661 54.663 54.000 0.003 0.000 0.880 79 D CB 0.598 41.389 40.800 -0.016 0.000 0.980 79 D HN 0.569 nan 8.370 nan 0.000 0.509 80 Q N 0.099 119.922 119.800 0.039 0.000 2.309 80 Q HA 0.477 4.834 4.340 0.027 0.000 0.273 80 Q C -1.774 174.274 176.000 0.080 0.000 1.040 80 Q CA -0.673 55.180 55.803 0.083 0.000 0.834 80 Q CB 1.686 30.460 28.738 0.061 0.000 1.345 80 Q HN 0.099 nan 8.270 nan 0.000 0.414 81 I N 4.897 125.559 120.570 0.154 0.000 2.447 81 I HA 0.409 4.596 4.170 0.027 0.000 0.287 81 I C -0.734 175.497 176.117 0.190 0.000 1.023 81 I CA -0.643 60.741 61.300 0.139 0.000 1.083 81 I CB 1.754 39.873 38.000 0.199 0.000 1.245 81 I HN 0.556 nan 8.210 nan 0.000 0.434 82 I N 6.341 126.930 120.570 0.030 0.000 2.371 82 I HA 0.469 4.655 4.170 0.027 0.000 0.282 82 I C 0.305 176.449 176.117 0.045 0.000 1.031 82 I CA -0.107 61.159 61.300 -0.056 0.000 1.180 82 I CB 1.352 39.140 38.000 -0.352 0.000 1.336 82 I HN 0.673 nan 8.210 nan 0.000 0.467 83 A N 4.962 127.874 122.820 0.152 0.000 3.365 83 A HA 0.375 4.711 4.320 0.027 0.000 0.258 83 A C -0.376 177.290 177.584 0.137 0.000 0.964 83 A CA -0.658 51.458 52.037 0.131 0.000 0.988 83 A CB -0.154 18.950 19.000 0.174 0.000 1.193 83 A HN 0.575 nan 8.150 nan 0.000 0.508 84 N N 2.166 120.946 118.700 0.134 0.000 2.492 84 N HA 0.072 4.829 4.740 0.027 0.000 0.260 84 N C -0.003 175.545 175.510 0.064 0.000 1.215 84 N CA 0.376 53.492 53.050 0.111 0.000 0.923 84 N CB 0.251 38.803 38.487 0.109 0.000 1.092 84 N HN 0.457 nan 8.380 nan 0.000 0.448 85 N N 0.026 118.755 118.700 0.048 0.000 2.725 85 N HA -0.161 4.595 4.740 0.027 0.000 0.251 85 N C -0.657 174.871 175.510 0.030 0.000 1.031 85 N CA 0.559 53.625 53.050 0.027 0.000 0.720 85 N CB -1.055 37.439 38.487 0.013 0.000 0.930 85 N HN 0.407 nan 8.380 nan 0.000 0.543 86 S N -0.470 115.256 115.700 0.043 0.000 2.730 86 S HA 0.065 4.551 4.470 0.027 0.000 0.244 86 S C 0.337 174.966 174.600 0.049 0.000 1.022 86 S CA -0.113 58.116 58.200 0.048 0.000 1.014 86 S CB 0.636 63.878 63.200 0.071 0.000 0.963 86 S HN 0.480 nan 8.310 nan 0.000 0.540 87 D N 1.456 121.878 120.400 0.037 0.000 2.772 87 D HA -0.176 4.480 4.640 0.027 0.000 0.233 87 D C -0.634 175.691 176.300 0.041 0.000 1.143 87 D CA 0.435 54.455 54.000 0.032 0.000 0.700 87 D CB -1.539 39.278 40.800 0.029 0.000 1.076 87 D HN 0.467 nan 8.370 nan 0.000 0.430 88 I N 0.518 121.112 120.570 0.040 0.000 2.352 88 I HA 0.114 4.300 4.170 0.027 0.000 0.290 88 I C 1.701 177.818 176.117 0.001 0.000 1.036 88 I CA -0.333 60.987 61.300 0.032 0.000 1.336 88 I CB 1.233 39.239 38.000 0.010 0.000 1.407 88 I HN -0.041 nan 8.210 nan 0.000 0.497 89 K N 2.855 123.261 120.400 0.010 0.000 2.323 89 K HA 0.146 4.483 4.320 0.027 0.000 0.197 89 K C 0.448 177.038 176.600 -0.018 0.000 1.043 89 K CA 0.381 56.669 56.287 0.002 0.000 0.997 89 K CB 0.446 32.957 32.500 0.018 0.000 0.807 89 K HN 0.563 nan 8.250 nan 0.000 0.497 90 S N 0.135 115.815 115.700 -0.034 0.000 2.543 90 S HA 0.175 4.662 4.470 0.027 0.000 0.273 90 S C -0.342 174.169 174.600 -0.147 0.000 1.152 90 S CA -0.868 57.301 58.200 -0.052 0.000 0.910 90 S CB 1.720 64.930 63.200 0.017 0.000 1.105 90 S HN 0.003 nan 8.310 nan 0.000 0.465 91 V N 2.146 121.918 119.914 -0.236 0.000 3.170 91 V HA 0.473 4.609 4.120 0.027 0.000 0.354 91 V C 0.369 176.483 176.094 0.032 0.000 1.350 91 V CA -0.268 61.757 62.300 -0.458 0.000 1.244 91 V CB -0.441 31.046 31.823 -0.561 0.000 1.222 91 V HN 0.765 nan 8.190 nan 0.000 0.478 92 Q N 1.976 121.847 119.800 0.118 0.000 2.286 92 Q HA 0.447 4.804 4.340 0.027 0.000 0.290 92 Q C 1.262 177.422 176.000 0.267 0.000 1.049 92 Q CA 1.677 57.575 55.803 0.159 0.000 0.923 92 Q CB 0.392 29.193 28.738 0.106 0.000 1.183 92 Q HN 1.171 nan 8.270 nan 0.000 0.383 93 G N 4.018 112.925 108.800 0.178 0.000 2.232 93 G HA2 -0.288 3.688 3.960 0.027 0.000 0.226 93 G HA3 -0.288 3.688 3.960 0.027 0.000 0.226 93 G C 0.716 175.790 174.900 0.290 0.000 0.996 93 G CA 0.140 45.260 45.100 0.032 0.000 0.626 93 G HN 0.698 nan 8.290 nan 0.000 0.509 94 I N 1.112 121.999 120.570 0.528 0.000 2.567 94 I HA -0.148 4.039 4.170 0.027 0.000 0.257 94 I C 2.577 178.851 176.117 0.261 0.000 1.184 94 I CA 2.043 63.669 61.300 0.542 0.000 1.451 94 I CB 0.034 38.301 38.000 0.445 0.000 1.089 94 I HN 0.372 nan 8.210 nan 0.000 0.441 95 Q N -0.188 119.665 119.800 0.087 0.000 2.234 95 Q HA -0.217 4.139 4.340 0.027 0.000 0.206 95 Q C 1.096 176.989 176.000 -0.179 0.000 0.980 95 Q CA 1.649 57.383 55.803 -0.114 0.000 0.869 95 Q CB -0.356 28.201 28.738 -0.301 0.000 0.912 95 Q HN 0.609 nan 8.270 nan 0.000 0.436 96 Y N -0.778 119.548 120.300 0.042 0.000 2.470 96 Y HA 0.141 4.707 4.550 0.027 0.000 0.302 96 Y C -0.195 175.754 175.900 0.082 0.000 1.194 96 Y CA -0.188 57.931 58.100 0.033 0.000 1.271 96 Y CB 0.407 38.852 38.460 -0.025 0.000 1.092 96 Y HN -0.007 nan 8.280 nan 0.000 0.513 97 L N 2.188 123.539 121.223 0.215 0.000 2.603 97 L HA 0.305 4.662 4.340 0.027 0.000 0.242 97 L C -1.632 175.299 176.870 0.101 0.000 1.169 97 L CA -1.987 52.956 54.840 0.172 0.000 1.029 97 L CB 0.618 42.798 42.059 0.202 0.000 1.361 97 L HN -0.105 nan 8.230 nan 0.000 0.439 98 P HA -0.093 nan 4.420 nan 0.000 0.222 98 P C 0.541 177.859 177.300 0.030 0.000 1.147 98 P CA 1.126 64.249 63.100 0.039 0.000 0.790 98 P CB 0.418 32.136 31.700 0.030 0.000 0.780 99 N N -0.644 118.077 118.700 0.035 0.000 2.280 99 N HA 0.025 4.781 4.740 0.027 0.000 0.192 99 N C 0.259 175.778 175.510 0.015 0.000 1.109 99 N CA -0.082 52.979 53.050 0.019 0.000 0.855 99 N CB 0.257 38.754 38.487 0.016 0.000 0.974 99 N HN 0.046 nan 8.380 nan 0.000 0.482 100 V N 2.402 122.337 119.914 0.034 0.000 2.529 100 V HA 0.017 4.153 4.120 0.027 0.000 0.292 100 V C 1.388 177.486 176.094 0.007 0.000 1.028 100 V CA 0.836 63.158 62.300 0.036 0.000 1.074 100 V CB 0.780 32.650 31.823 0.078 0.000 0.958 100 V HN 0.400 nan 8.190 nan 0.000 0.481 101 T N 3.066 117.606 114.554 -0.024 0.000 2.990 101 T HA 0.346 4.713 4.350 0.027 0.000 0.250 101 T C 0.425 175.059 174.700 -0.109 0.000 1.041 101 T CA -0.041 62.010 62.100 -0.082 0.000 1.010 101 T CB 0.106 68.891 68.868 -0.138 0.000 1.003 101 T HN 0.600 nan 8.240 nan 0.000 0.499 102 K N 1.154 121.542 120.400 -0.020 0.000 2.578 102 K HA 0.595 4.931 4.320 0.027 0.000 0.250 102 K C -1.740 174.999 176.600 0.232 0.000 0.955 102 K CA -0.476 55.857 56.287 0.077 0.000 0.825 102 K CB 2.404 34.993 32.500 0.148 0.000 1.151 102 K HN 0.147 nan 8.250 nan 0.000 0.432 103 L N 4.075 125.393 121.223 0.158 0.000 2.343 103 L HA 0.500 4.856 4.340 0.027 0.000 0.278 103 L C -0.960 176.089 176.870 0.299 0.000 0.996 103 L CA -0.667 54.319 54.840 0.242 0.000 0.831 103 L CB 0.891 43.024 42.059 0.123 0.000 1.232 103 L HN 0.539 nan 8.230 nan 0.000 0.413 104 F N 5.074 125.181 119.950 0.263 0.000 2.303 104 F HA 0.359 4.902 4.527 0.026 0.000 0.368 104 F C 0.543 176.469 175.800 0.209 0.000 1.105 104 F CA -0.404 57.807 58.000 0.353 0.000 1.153 104 F CB 0.751 39.924 39.000 0.289 0.000 1.362 104 F HN 0.373 nan 8.300 nan 0.000 0.511 105 L N 2.609 124.017 121.223 0.307 0.000 3.218 105 L HA 0.250 4.606 4.340 0.027 0.000 0.279 105 L C -0.058 176.891 176.870 0.132 0.000 1.287 105 L CA -0.399 54.550 54.840 0.182 0.000 1.024 105 L CB -0.397 41.723 42.059 0.102 0.000 1.409 105 L HN 0.408 nan 8.230 nan 0.000 0.580 106 N N 1.455 120.244 118.700 0.148 0.000 2.492 106 N HA 0.230 4.986 4.740 0.027 0.000 0.260 106 N C 1.161 176.704 175.510 0.055 0.000 1.215 106 N CA 1.060 54.162 53.050 0.087 0.000 0.923 106 N CB 1.253 39.774 38.487 0.057 0.000 1.092 106 N HN 0.373 nan 8.380 nan 0.000 0.448 107 G N 0.775 109.593 108.800 0.029 0.000 2.212 107 G HA2 -0.237 3.739 3.960 0.027 0.000 0.255 107 G HA3 -0.237 3.739 3.960 0.027 0.000 0.255 107 G C 0.005 174.915 174.900 0.017 0.000 1.062 107 G CA -0.252 44.854 45.100 0.010 0.000 0.815 107 G HN 0.616 nan 8.290 nan 0.000 0.497 108 N N -0.685 118.028 118.700 0.022 0.000 2.989 108 N HA 0.557 5.313 4.740 0.027 0.000 0.338 108 N C 0.282 175.799 175.510 0.010 0.000 1.369 108 N CA -0.662 52.399 53.050 0.018 0.000 0.794 108 N CB 0.668 39.167 38.487 0.020 0.000 1.359 108 N HN 0.034 nan 8.380 nan 0.000 0.609 109 K N 1.123 121.527 120.400 0.006 0.000 3.045 109 K HA 0.327 4.663 4.320 0.027 0.000 0.211 109 K C -0.534 176.066 176.600 -0.001 0.000 1.141 109 K CA -0.379 55.911 56.287 0.005 0.000 1.036 109 K CB 0.324 32.828 32.500 0.007 0.000 0.851 109 K HN 0.274 nan 8.250 nan 0.000 0.462 110 L N 1.735 122.954 121.223 -0.007 0.000 2.397 110 L HA 0.175 4.532 4.340 0.027 0.000 0.271 110 L C 1.663 178.529 176.870 -0.006 0.000 1.148 110 L CA 0.732 55.561 54.840 -0.018 0.000 0.825 110 L CB 0.993 43.033 42.059 -0.032 0.000 1.117 110 L HN 0.330 nan 8.230 nan 0.000 0.456 111 T N -2.696 111.854 114.554 -0.007 0.000 2.999 111 T HA 0.102 4.468 4.350 0.027 0.000 0.247 111 T C 0.305 175.003 174.700 -0.004 0.000 1.012 111 T CA -0.196 61.904 62.100 -0.001 0.000 1.048 111 T CB 0.432 69.302 68.868 0.002 0.000 1.020 111 T HN 0.378 nan 8.240 nan 0.000 0.478 112 D N 1.414 121.808 120.400 -0.010 0.000 2.481 112 D HA 0.371 5.027 4.640 0.027 0.000 0.246 112 D C 0.501 176.790 176.300 -0.019 0.000 1.109 112 D CA -1.085 52.908 54.000 -0.011 0.000 0.845 112 D CB 1.257 42.052 40.800 -0.008 0.000 1.160 112 D HN 0.483 nan 8.370 nan 0.000 0.534 113 I N 0.443 121.003 120.570 -0.016 0.000 3.941 113 I HA 0.270 4.457 4.170 0.027 0.000 0.335 113 I C 1.386 177.493 176.117 -0.017 0.000 1.402 113 I CA -0.573 60.715 61.300 -0.019 0.000 1.112 113 I CB 0.281 38.273 38.000 -0.015 0.000 1.043 113 I HN 0.055 nan 8.210 nan 0.000 0.395 114 K N 1.754 122.145 120.400 -0.016 0.000 2.211 114 K HA -0.053 4.283 4.320 0.027 0.000 0.204 114 K C -0.669 175.919 176.600 -0.021 0.000 1.047 114 K CA 1.367 57.643 56.287 -0.019 0.000 0.935 114 K CB -0.981 31.508 32.500 -0.018 0.000 0.728 114 K HN 0.382 nan 8.250 nan 0.000 0.452 115 P HA -0.085 nan 4.420 nan 0.000 0.234 115 P C 0.650 177.947 177.300 -0.005 0.000 1.167 115 P CA 0.931 64.025 63.100 -0.011 0.000 0.763 115 P CB 0.070 31.775 31.700 0.009 0.000 0.835 116 L N -2.128 119.090 121.223 -0.008 0.000 2.567 116 L HA 0.176 4.533 4.340 0.027 0.000 0.225 116 L C 2.208 179.071 176.870 -0.012 0.000 1.119 116 L CA 0.305 55.143 54.840 -0.002 0.000 0.871 116 L CB -0.792 41.264 42.059 -0.004 0.000 1.036 116 L HN -0.058 nan 8.230 nan 0.000 0.459 117 A N 0.821 123.627 122.820 -0.023 0.000 1.940 117 A HA -0.179 4.157 4.320 0.027 0.000 0.219 117 A C 1.705 179.270 177.584 -0.032 0.000 1.176 117 A CA 1.663 53.682 52.037 -0.030 0.000 0.631 117 A CB -0.312 18.666 19.000 -0.036 0.000 0.814 117 A HN 0.436 nan 8.150 nan 0.000 0.446 118 N N -0.149 118.530 118.700 -0.034 0.000 2.273 118 N HA 0.208 4.964 4.740 0.027 0.000 0.231 118 N C -0.525 174.970 175.510 -0.024 0.000 1.134 118 N CA 0.041 53.070 53.050 -0.034 0.000 0.856 118 N CB 0.412 38.869 38.487 -0.049 0.000 1.068 118 N HN 0.394 nan 8.380 nan 0.000 0.510 119 L N 1.458 122.673 121.223 -0.013 0.000 2.399 119 L HA 0.199 4.556 4.340 0.027 0.000 0.257 119 L C 1.399 178.266 176.870 -0.005 0.000 1.236 119 L CA -0.084 54.756 54.840 -0.000 0.000 1.144 119 L CB 0.170 42.239 42.059 0.016 0.000 1.379 119 L HN -0.170 nan 8.230 nan 0.000 0.414 120 K N 0.634 121.029 120.400 -0.008 0.000 2.362 120 K HA -0.034 4.302 4.320 0.027 0.000 0.200 120 K C 0.849 177.443 176.600 -0.010 0.000 1.046 120 K CA 0.656 56.937 56.287 -0.010 0.000 0.952 120 K CB 0.202 32.695 32.500 -0.011 0.000 0.753 120 K HN 0.567 nan 8.250 nan 0.000 0.466 121 N N 0.982 119.676 118.700 -0.010 0.000 2.336 121 N HA 0.023 4.779 4.740 0.027 0.000 0.189 121 N C 0.367 175.860 175.510 -0.028 0.000 1.113 121 N CA 0.115 53.154 53.050 -0.018 0.000 0.858 121 N CB 0.287 38.762 38.487 -0.019 0.000 0.970 121 N HN 0.145 nan 8.380 nan 0.000 0.471 122 L N 0.774 121.986 121.223 -0.019 0.000 2.584 122 L HA 0.007 4.363 4.340 0.027 0.000 0.272 122 L C 1.479 178.330 176.870 -0.032 0.000 1.195 122 L CA -0.079 54.745 54.840 -0.026 0.000 0.920 122 L CB 0.697 42.747 42.059 -0.015 0.000 1.173 122 L HN 0.151 nan 8.230 nan 0.000 0.489 123 G N 4.044 112.807 108.800 -0.062 0.000 2.798 123 G HA2 0.019 3.995 3.960 0.027 0.000 0.200 123 G HA3 0.019 3.995 3.960 0.027 0.000 0.200 123 G C -0.475 174.487 174.900 0.103 0.000 1.092 123 G CA -0.116 44.959 45.100 -0.041 0.000 0.800 123 G HN 0.456 nan 8.290 nan 0.000 0.566 124 W N 0.088 121.257 121.300 -0.217 0.000 2.656 124 W HA 0.764 5.442 4.660 0.030 0.000 0.327 124 W C -1.272 174.855 176.519 -0.653 0.000 1.041 124 W CA -1.742 55.306 57.345 -0.495 0.000 1.229 124 W CB 1.297 30.406 29.460 -0.585 0.000 1.397 124 W HN -0.047 nan 8.180 nan 0.000 0.479 125 L N 4.652 125.542 121.223 -0.555 0.000 2.446 125 L HA 0.606 4.962 4.340 0.027 0.000 0.268 125 L C -1.971 174.631 176.870 -0.446 0.000 0.975 125 L CA -0.704 53.889 54.840 -0.411 0.000 0.848 125 L CB 0.508 42.474 42.059 -0.155 0.000 1.225 125 L HN 0.123 nan 8.230 nan 0.000 0.410 126 F N 6.205 126.129 119.950 -0.042 0.000 2.375 126 F HA 0.516 5.060 4.527 0.028 0.000 0.361 126 F C 0.316 176.107 175.800 -0.015 0.000 1.117 126 F CA -0.644 57.315 58.000 -0.069 0.000 1.037 126 F CB 1.299 40.195 39.000 -0.174 0.000 1.192 126 F HN 0.309 nan 8.300 nan 0.000 0.452 127 L N 2.427 123.739 121.223 0.147 0.000 3.289 127 L HA 0.279 4.635 4.340 0.027 0.000 0.291 127 L C -0.392 176.529 176.870 0.084 0.000 1.279 127 L CA -0.312 54.583 54.840 0.092 0.000 1.025 127 L CB -0.051 42.040 42.059 0.055 0.000 1.413 127 L HN 0.378 nan 8.230 nan 0.000 0.593 128 D N 1.955 122.409 120.400 0.091 0.000 2.443 128 D HA 0.022 4.678 4.640 0.027 0.000 0.239 128 D C 0.692 177.028 176.300 0.060 0.000 1.136 128 D CA 0.541 54.585 54.000 0.073 0.000 0.879 128 D CB 0.586 41.406 40.800 0.034 0.000 1.195 128 D HN 0.142 nan 8.370 nan 0.000 0.443 129 E N 0.150 120.398 120.200 0.080 0.000 2.416 129 E HA -0.198 4.168 4.350 0.027 0.000 0.249 129 E C -0.243 176.376 176.600 0.031 0.000 1.124 129 E CA 0.480 56.904 56.400 0.040 0.000 0.732 129 E CB -1.328 28.354 29.700 -0.030 0.000 1.286 129 E HN 0.487 nan 8.360 nan 0.000 0.394 130 N N 0.246 118.973 118.700 0.046 0.000 2.989 130 N HA 0.351 5.108 4.740 0.027 0.000 0.338 130 N C 0.212 175.742 175.510 0.034 0.000 1.369 130 N CA -0.640 52.428 53.050 0.031 0.000 0.794 130 N CB 0.727 39.230 38.487 0.026 0.000 1.359 130 N HN -0.031 nan 8.380 nan 0.000 0.609 131 K N 0.919 121.333 120.400 0.023 0.000 3.205 131 K HA 0.331 4.668 4.320 0.027 0.000 0.202 131 K C -0.929 175.682 176.600 0.018 0.000 1.160 131 K CA -0.160 56.141 56.287 0.023 0.000 0.995 131 K CB 0.804 33.315 32.500 0.018 0.000 1.041 131 K HN 0.133 nan 8.250 nan 0.000 0.507 132 V N 2.146 122.072 119.914 0.020 0.000 2.372 132 V HA 0.100 4.236 4.120 0.027 0.000 0.261 132 V C 0.881 176.985 176.094 0.017 0.000 1.055 132 V CA 0.128 62.437 62.300 0.015 0.000 0.930 132 V CB 0.822 32.654 31.823 0.014 0.000 1.031 132 V HN 0.440 nan 8.190 nan 0.000 0.479 133 K N 1.768 122.176 120.400 0.013 0.000 2.350 133 K HA 0.127 4.464 4.320 0.027 0.000 0.196 133 K C 0.447 177.054 176.600 0.012 0.000 1.084 133 K CA -0.031 56.264 56.287 0.014 0.000 0.967 133 K CB 0.388 32.895 32.500 0.012 0.000 0.950 133 K HN 0.564 nan 8.250 nan 0.000 0.512 134 D N 1.109 121.516 120.400 0.010 0.000 2.313 134 D HA 0.109 4.765 4.640 0.027 0.000 0.239 134 D C 0.387 176.693 176.300 0.011 0.000 1.142 134 D CA -0.026 53.980 54.000 0.010 0.000 0.847 134 D CB 1.036 41.839 40.800 0.006 0.000 1.082 134 D HN -0.000 nan 8.370 nan 0.000 0.480 135 L N 2.819 124.052 121.223 0.017 0.000 2.607 135 L HA 0.007 4.363 4.340 0.027 0.000 0.228 135 L C 2.145 179.029 176.870 0.023 0.000 1.123 135 L CA 0.039 54.892 54.840 0.022 0.000 0.890 135 L CB -0.060 42.017 42.059 0.030 0.000 1.103 135 L HN 0.362 nan 8.230 nan 0.000 0.468 136 S N -1.160 114.549 115.700 0.015 0.000 2.447 136 S HA -0.135 4.352 4.470 0.027 0.000 0.233 136 S C 1.887 176.472 174.600 -0.024 0.000 1.006 136 S CA 1.277 59.479 58.200 0.003 0.000 0.957 136 S CB -0.151 63.048 63.200 -0.002 0.000 0.773 136 S HN 0.332 nan 8.310 nan 0.000 0.507 137 S N 1.442 117.132 115.700 -0.017 0.000 2.515 137 S HA 0.260 4.746 4.470 0.027 0.000 0.231 137 S C 1.412 175.998 174.600 -0.024 0.000 0.987 137 S CA 0.529 58.713 58.200 -0.025 0.000 0.936 137 S CB -0.407 62.782 63.200 -0.019 0.000 0.766 137 S HN 0.517 nan 8.310 nan 0.000 0.528 138 L N 1.351 122.567 121.223 -0.010 0.000 2.554 138 L HA 0.081 4.438 4.340 0.027 0.000 0.226 138 L C 2.354 179.221 176.870 -0.006 0.000 1.137 138 L CA 0.501 55.341 54.840 -0.001 0.000 0.863 138 L CB -0.346 41.724 42.059 0.018 0.000 0.985 138 L HN 0.258 nan 8.230 nan 0.000 0.451 139 K N 0.716 121.087 120.400 -0.048 0.000 2.113 139 K HA -0.225 4.111 4.320 0.027 0.000 0.208 139 K C 0.684 177.238 176.600 -0.075 0.000 1.047 139 K CA 1.823 58.035 56.287 -0.125 0.000 0.928 139 K CB 0.058 32.360 32.500 -0.331 0.000 0.716 139 K HN 0.320 nan 8.250 nan 0.000 0.446 140 D N 0.612 120.976 120.400 -0.060 0.000 2.368 140 D HA 0.062 4.719 4.640 0.027 0.000 0.218 140 D C 0.033 176.323 176.300 -0.017 0.000 1.112 140 D CA 0.088 54.065 54.000 -0.039 0.000 0.834 140 D CB 0.331 41.103 40.800 -0.047 0.000 0.953 140 D HN 0.226 nan 8.370 nan 0.000 0.505 141 L N 1.574 122.793 121.223 -0.007 0.000 2.480 141 L HA 0.122 4.478 4.340 0.027 0.000 0.243 141 L C 1.290 178.165 176.870 0.009 0.000 1.315 141 L CA -0.199 54.641 54.840 -0.001 0.000 1.231 141 L CB 0.138 42.197 42.059 -0.001 0.000 1.444 141 L HN -0.379 nan 8.230 nan 0.000 0.409 142 K N 0.622 121.027 120.400 0.008 0.000 2.504 142 K HA -0.050 4.287 4.320 0.027 0.000 0.195 142 K C 1.175 177.783 176.600 0.014 0.000 1.036 142 K CA 0.742 57.038 56.287 0.015 0.000 0.984 142 K CB 0.043 32.551 32.500 0.013 0.000 0.788 142 K HN 0.425 nan 8.250 nan 0.000 0.488 143 K N 0.390 120.796 120.400 0.009 0.000 2.374 143 K HA 0.102 4.438 4.320 0.027 0.000 0.196 143 K C 0.112 176.724 176.600 0.019 0.000 1.023 143 K CA -0.343 55.950 56.287 0.010 0.000 1.103 143 K CB 0.215 32.713 32.500 -0.003 0.000 0.848 143 K HN -0.076 nan 8.250 nan 0.000 0.528 144 L N 1.983 123.219 121.223 0.021 0.000 2.418 144 L HA -0.006 4.350 4.340 0.027 0.000 0.274 144 L C 0.761 177.661 176.870 0.051 0.000 1.135 144 L CA 0.583 55.440 54.840 0.029 0.000 0.870 144 L CB 0.575 42.643 42.059 0.015 0.000 1.154 144 L HN -0.135 nan 8.230 nan 0.000 0.462 145 K N 1.777 122.234 120.400 0.094 0.000 2.365 145 K HA 0.257 4.593 4.320 0.027 0.000 0.195 145 K C 0.114 176.770 176.600 0.094 0.000 1.079 145 K CA 0.272 56.626 56.287 0.112 0.000 0.979 145 K CB 0.535 33.142 32.500 0.178 0.000 0.929 145 K HN 0.517 nan 8.250 nan 0.000 0.523 146 S N 0.876 116.632 115.700 0.093 0.000 2.647 146 S HA 0.565 5.052 4.470 0.027 0.000 0.300 146 S C -1.714 172.849 174.600 -0.062 0.000 1.129 146 S CA -0.714 57.481 58.200 -0.008 0.000 1.029 146 S CB 0.511 63.611 63.200 -0.167 0.000 1.007 146 S HN 0.089 nan 8.310 nan 0.000 0.484 147 L N 4.301 125.525 121.223 0.002 0.000 2.410 147 L HA 0.814 5.170 4.340 0.027 0.000 0.270 147 L C -0.769 176.175 176.870 0.124 0.000 0.983 147 L CA 0.093 54.938 54.840 0.007 0.000 0.822 147 L CB 2.135 44.199 42.059 0.008 0.000 1.285 147 L HN 0.571 nan 8.230 nan 0.000 0.409 148 S N 4.931 120.725 115.700 0.156 0.000 2.647 148 S HA 0.689 5.175 4.470 0.027 0.000 0.300 148 S C -0.574 174.114 174.600 0.146 0.000 1.129 148 S CA -0.409 57.934 58.200 0.237 0.000 1.029 148 S CB 0.655 64.053 63.200 0.329 0.000 1.007 148 S HN 0.687 nan 8.310 nan 0.000 0.484 149 L N 4.003 125.300 121.223 0.124 0.000 3.313 149 L HA 0.352 4.708 4.340 0.027 0.000 0.320 149 L C 0.133 177.047 176.870 0.074 0.000 1.304 149 L CA -0.236 54.654 54.840 0.083 0.000 0.920 149 L CB 0.595 42.689 42.059 0.059 0.000 1.357 149 L HN 0.596 nan 8.230 nan 0.000 0.602 150 E N 0.289 120.540 120.200 0.086 0.000 2.413 150 E HA 0.029 4.395 4.350 0.027 0.000 0.263 150 E C -0.136 176.535 176.600 0.118 0.000 1.015 150 E CA -0.046 56.389 56.400 0.059 0.000 0.916 150 E CB 0.214 29.956 29.700 0.070 0.000 0.947 150 E HN 0.213 nan 8.360 nan 0.000 0.440 151 H N 1.698 120.775 119.070 0.012 0.000 2.756 151 H HA -0.151 4.420 4.556 0.026 0.000 0.315 151 H C -0.030 175.303 175.328 0.008 0.000 1.210 151 H CA 0.329 56.380 56.048 0.006 0.000 1.150 151 H CB -1.283 28.477 29.762 -0.003 0.000 1.463 151 H HN 0.584 nan 8.280 nan 0.000 0.427 152 N N -0.018 118.729 118.700 0.079 0.000 2.184 152 N HA 0.095 4.851 4.740 0.027 0.000 0.206 152 N C 1.424 176.958 175.510 0.040 0.000 1.151 152 N CA 0.709 53.795 53.050 0.059 0.000 0.878 152 N CB 0.993 39.508 38.487 0.046 0.000 1.014 152 N HN 0.642 nan 8.380 nan 0.000 0.512 153 G N 1.985 110.805 108.800 0.033 0.000 2.221 153 G HA2 -0.275 3.701 3.960 0.027 0.000 0.265 153 G HA3 -0.275 3.701 3.960 0.027 0.000 0.265 153 G C 0.051 174.958 174.900 0.012 0.000 1.041 153 G CA 0.017 45.129 45.100 0.021 0.000 0.807 153 G HN 0.305 nan 8.290 nan 0.000 0.502 154 I N 1.036 121.610 120.570 0.007 0.000 2.441 154 I HA 0.325 4.511 4.170 0.027 0.000 0.287 154 I C 1.532 177.647 176.117 -0.002 0.000 1.049 154 I CA 0.516 61.819 61.300 0.005 0.000 1.381 154 I CB 1.484 39.488 38.000 0.006 0.000 1.409 154 I HN 0.266 nan 8.210 nan 0.000 0.523 155 S N 1.873 117.573 115.700 0.000 0.000 2.593 155 S HA 0.142 4.628 4.470 0.027 0.000 0.235 155 S C 0.192 174.790 174.600 -0.003 0.000 1.059 155 S CA -0.377 57.821 58.200 -0.004 0.000 0.953 155 S CB 0.290 63.490 63.200 -0.001 0.000 0.897 155 S HN 0.618 nan 8.310 nan 0.000 0.507 156 D N 2.042 122.444 120.400 0.002 0.000 2.349 156 D HA 0.414 5.070 4.640 0.027 0.000 0.232 156 D C 0.372 176.675 176.300 0.006 0.000 1.071 156 D CA -0.700 53.303 54.000 0.004 0.000 0.832 156 D CB 1.175 41.980 40.800 0.008 0.000 1.086 156 D HN 0.469 nan 8.370 nan 0.000 0.504 157 I N 0.449 121.020 120.570 0.001 0.000 3.927 157 I HA 0.306 4.493 4.170 0.027 0.000 0.332 157 I C 0.719 176.835 176.117 -0.002 0.000 1.485 157 I CA -0.529 60.772 61.300 0.002 0.000 1.131 157 I CB 0.136 38.134 38.000 -0.003 0.000 1.092 157 I HN -0.010 nan 8.210 nan 0.000 0.410 158 N N 2.684 121.383 118.700 -0.002 0.000 2.289 158 N HA -0.098 4.659 4.740 0.027 0.000 0.184 158 N C 1.957 177.457 175.510 -0.016 0.000 1.016 158 N CA 1.607 54.648 53.050 -0.016 0.000 0.872 158 N CB -0.297 38.184 38.487 -0.009 0.000 0.973 158 N HN 0.636 nan 8.380 nan 0.000 0.433 159 G N 0.817 109.643 108.800 0.043 0.000 2.498 159 G HA2 -0.142 3.834 3.960 0.027 0.000 0.219 159 G HA3 -0.142 3.834 3.960 0.027 0.000 0.219 159 G C 1.474 176.452 174.900 0.131 0.000 1.119 159 G CA 0.166 45.349 45.100 0.139 0.000 0.766 159 G HN 0.281 nan 8.290 nan 0.000 0.552 160 L N 0.196 121.439 121.223 0.032 0.000 2.376 160 L HA 0.022 4.378 4.340 0.027 0.000 0.219 160 L C 2.696 179.540 176.870 -0.043 0.000 1.133 160 L CA -0.112 54.736 54.840 0.014 0.000 0.816 160 L CB -0.311 41.748 42.059 0.001 0.000 0.933 160 L HN 0.125 nan 8.230 nan 0.000 0.449 161 V N 0.338 120.164 119.914 -0.146 0.000 2.546 161 V HA -0.333 3.803 4.120 0.027 0.000 0.254 161 V C 1.936 177.876 176.094 -0.256 0.000 1.076 161 V CA 2.051 64.208 62.300 -0.239 0.000 1.087 161 V CB -0.553 31.069 31.823 -0.334 0.000 0.674 161 V HN 0.598 nan 8.190 nan 0.000 0.470 162 H N -0.780 118.287 119.070 -0.005 0.000 2.547 162 H HA 0.290 4.862 4.556 0.027 0.000 0.266 162 H C 0.537 175.863 175.328 -0.004 0.000 0.988 162 H CA 0.263 56.308 56.048 -0.004 0.000 1.147 162 H CB -0.060 29.699 29.762 -0.005 0.000 1.365 162 H HN 0.367 nan 8.280 nan 0.000 0.589 163 L N 1.871 123.136 121.223 0.069 0.000 2.892 163 L HA 0.226 4.583 4.340 0.027 0.000 0.251 163 L C -1.718 175.162 176.870 0.017 0.000 1.339 163 L CA -1.135 53.731 54.840 0.044 0.000 0.900 163 L CB 1.158 43.240 42.059 0.039 0.000 1.246 163 L HN 0.054 nan 8.230 nan 0.000 0.524 164 P HA -0.177 nan 4.420 nan 0.000 0.230 164 P C 1.079 178.382 177.300 0.005 0.000 1.158 164 P CA 0.867 63.966 63.100 -0.001 0.000 0.769 164 P CB 0.277 31.975 31.700 -0.002 0.000 0.807 165 Q N -0.288 119.519 119.800 0.013 0.000 2.451 165 Q HA 0.038 4.394 4.340 0.027 0.000 0.206 165 Q C 0.777 176.788 176.000 0.019 0.000 0.947 165 Q CA 0.044 55.857 55.803 0.017 0.000 0.937 165 Q CB -0.851 27.899 28.738 0.021 0.000 1.025 165 Q HN 0.299 nan 8.270 nan 0.000 0.511 166 L N 2.043 123.274 121.223 0.014 0.000 2.525 166 L HA -0.049 4.308 4.340 0.027 0.000 0.278 166 L C 1.088 177.962 176.870 0.007 0.000 1.218 166 L CA 0.550 55.398 54.840 0.013 0.000 0.878 166 L CB 0.493 42.553 42.059 0.003 0.000 1.127 166 L HN 0.256 nan 8.230 nan 0.000 0.492 167 E N 0.523 120.731 120.200 0.014 0.000 2.399 167 E HA 0.125 4.492 4.350 0.027 0.000 0.205 167 E C -0.270 176.318 176.600 -0.020 0.000 0.906 167 E CA 0.026 56.429 56.400 0.005 0.000 0.998 167 E CB 0.855 30.573 29.700 0.031 0.000 1.002 167 E HN 0.494 nan 8.360 nan 0.000 0.501 168 S N 1.008 116.693 115.700 -0.025 0.000 2.571 168 S HA 0.531 5.018 4.470 0.027 0.000 0.284 168 S C -1.511 173.044 174.600 -0.076 0.000 1.128 168 S CA -0.639 57.520 58.200 -0.068 0.000 0.970 168 S CB 1.913 65.099 63.200 -0.022 0.000 1.039 168 S HN 0.085 nan 8.310 nan 0.000 0.485 169 L N 3.841 124.948 121.223 -0.192 0.000 2.541 169 L HA 0.543 4.900 4.340 0.027 0.000 0.266 169 L C -2.293 174.437 176.870 -0.233 0.000 0.966 169 L CA -0.230 54.534 54.840 -0.127 0.000 0.871 169 L CB 0.871 42.883 42.059 -0.078 0.000 1.232 169 L HN 0.672 nan 8.230 nan 0.000 0.408 170 Y N 5.958 126.274 120.300 0.026 0.000 2.356 170 Y HA 0.553 5.118 4.550 0.025 0.000 0.334 170 Y C 0.373 176.277 175.900 0.006 0.000 0.958 170 Y CA -0.372 57.736 58.100 0.014 0.000 1.196 170 Y CB 1.574 40.033 38.460 -0.002 0.000 1.137 170 Y HN 0.505 nan 8.280 nan 0.000 0.485 171 L N 3.151 124.444 121.223 0.116 0.000 3.267 171 L HA 0.361 4.718 4.340 0.027 0.000 0.289 171 L C 1.146 178.028 176.870 0.019 0.000 1.260 171 L CA -0.424 54.450 54.840 0.056 0.000 1.034 171 L CB 0.483 42.556 42.059 0.022 0.000 1.413 171 L HN 0.787 nan 8.230 nan 0.000 0.594 172 G N -0.233 108.589 108.800 0.036 0.000 2.464 172 G HA2 0.002 3.979 3.960 0.027 0.000 0.231 172 G HA3 0.002 3.979 3.960 0.027 0.000 0.231 172 G C 0.348 175.143 174.900 -0.175 0.000 1.267 172 G CA 0.231 45.309 45.100 -0.037 0.000 0.863 172 G HN 0.672 nan 8.290 nan 0.000 0.559 173 N N 0.318 118.886 118.700 -0.220 0.000 2.756 173 N HA -0.170 4.586 4.740 0.027 0.000 0.248 173 N C -0.027 175.328 175.510 -0.258 0.000 1.062 173 N CA 1.144 53.969 53.050 -0.375 0.000 0.696 173 N CB -0.923 36.946 38.487 -1.030 0.000 0.946 173 N HN 0.584 nan 8.380 nan 0.000 0.548 174 N N 0.141 118.764 118.700 -0.128 0.000 3.184 174 N HA 0.404 5.160 4.740 0.027 0.000 0.353 174 N C -0.119 175.361 175.510 -0.050 0.000 1.441 174 N CA -0.558 52.451 53.050 -0.068 0.000 0.723 174 N CB 0.698 39.159 38.487 -0.043 0.000 1.547 174 N HN 0.100 nan 8.380 nan 0.000 0.624 175 K N 0.801 121.182 120.400 -0.032 0.000 3.135 175 K HA 0.479 4.815 4.320 0.027 0.000 0.210 175 K C -0.493 176.087 176.600 -0.033 0.000 1.176 175 K CA -0.064 56.206 56.287 -0.029 0.000 1.064 175 K CB 0.166 32.659 32.500 -0.011 0.000 1.009 175 K HN 0.340 nan 8.250 nan 0.000 0.472 176 I N 1.147 121.690 120.570 -0.045 0.000 2.396 176 I HA 0.051 4.237 4.170 0.027 0.000 0.292 176 I C 1.423 177.504 176.117 -0.060 0.000 0.999 176 I CA -0.089 61.186 61.300 -0.041 0.000 1.310 176 I CB 1.613 39.591 38.000 -0.037 0.000 1.404 176 I HN 0.313 nan 8.210 nan 0.000 0.496 177 T N -0.840 113.689 114.554 -0.043 0.000 3.019 177 T HA 0.099 4.466 4.350 0.027 0.000 0.247 177 T C 0.328 175.012 174.700 -0.027 0.000 0.992 177 T CA -0.080 61.993 62.100 -0.045 0.000 1.036 177 T CB 0.188 69.043 68.868 -0.022 0.000 1.063 177 T HN 0.433 nan 8.240 nan 0.000 0.476 178 D N 1.916 122.304 120.400 -0.019 0.000 2.427 178 D HA 0.319 4.975 4.640 0.027 0.000 0.226 178 D C 0.560 176.849 176.300 -0.018 0.000 1.076 178 D CA -1.038 52.953 54.000 -0.014 0.000 0.849 178 D CB 0.800 41.595 40.800 -0.009 0.000 1.052 178 D HN 0.589 nan 8.370 nan 0.000 0.515 179 I N 0.713 121.271 120.570 -0.020 0.000 3.874 179 I HA 0.184 4.370 4.170 0.027 0.000 0.331 179 I C 1.071 177.173 176.117 -0.024 0.000 1.489 179 I CA -0.455 60.831 61.300 -0.023 0.000 1.187 179 I CB 0.160 38.145 38.000 -0.025 0.000 1.150 179 I HN 0.003 nan 8.210 nan 0.000 0.412 180 T N 1.027 115.568 114.554 -0.022 0.000 2.653 180 T HA -0.243 4.123 4.350 0.027 0.000 0.268 180 T C 1.926 176.607 174.700 -0.031 0.000 1.035 180 T CA 2.206 64.291 62.100 -0.024 0.000 1.154 180 T CB -0.282 68.574 68.868 -0.021 0.000 0.862 180 T HN 0.431 nan 8.240 nan 0.000 0.441 181 V N 1.349 121.241 119.914 -0.036 0.000 2.720 181 V HA -0.069 4.067 4.120 0.027 0.000 0.256 181 V C 2.096 178.164 176.094 -0.044 0.000 1.082 181 V CA 1.355 63.626 62.300 -0.048 0.000 1.101 181 V CB -0.601 31.189 31.823 -0.055 0.000 0.693 181 V HN 0.523 nan 8.190 nan 0.000 0.479 182 L N 0.735 121.936 121.223 -0.037 0.000 2.362 182 L HA -0.093 4.263 4.340 0.027 0.000 0.219 182 L C 2.623 179.472 176.870 -0.035 0.000 1.134 182 L CA 1.431 56.249 54.840 -0.036 0.000 0.807 182 L CB -0.729 41.309 42.059 -0.034 0.000 0.927 182 L HN 0.608 nan 8.230 nan 0.000 0.447 183 S N -0.471 115.208 115.700 -0.034 0.000 2.442 183 S HA -0.123 4.363 4.470 0.027 0.000 0.236 183 S C 1.962 176.543 174.600 -0.032 0.000 1.007 183 S CA 0.474 58.655 58.200 -0.032 0.000 0.965 183 S CB -0.221 62.962 63.200 -0.029 0.000 0.773 183 S HN 0.390 nan 8.310 nan 0.000 0.504 184 R N 0.267 120.745 120.500 -0.036 0.000 2.276 184 R HA 0.263 4.620 4.340 0.027 0.000 0.203 184 R C -0.138 176.144 176.300 -0.030 0.000 1.017 184 R CA 0.198 56.276 56.100 -0.035 0.000 1.010 184 R CB -0.711 29.560 30.300 -0.048 0.000 0.900 184 R HN 0.374 nan 8.270 nan 0.000 0.469 185 L N 2.026 123.231 121.223 -0.030 0.000 2.719 185 L HA 0.101 4.458 4.340 0.027 0.000 0.236 185 L C 1.297 178.152 176.870 -0.024 0.000 1.285 185 L CA 0.350 55.175 54.840 -0.026 0.000 1.222 185 L CB 0.298 42.340 42.059 -0.027 0.000 1.493 185 L HN 0.052 nan 8.230 nan 0.000 0.415 186 T N -4.039 110.502 114.554 -0.021 0.000 3.148 186 T HA 0.017 4.383 4.350 0.027 0.000 0.253 186 T C 1.389 176.079 174.700 -0.017 0.000 1.134 186 T CA 0.323 62.411 62.100 -0.020 0.000 1.051 186 T CB -0.060 68.798 68.868 -0.018 0.000 0.959 186 T HN 0.156 nan 8.240 nan 0.000 0.525 187 K N 0.787 121.179 120.400 -0.013 0.000 2.367 187 K HA 0.326 4.662 4.320 0.027 0.000 0.194 187 K C 0.589 177.182 176.600 -0.012 0.000 1.027 187 K CA -0.161 56.121 56.287 -0.008 0.000 1.075 187 K CB 0.036 32.537 32.500 0.002 0.000 0.845 187 K HN 0.445 nan 8.250 nan 0.000 0.529 188 L N 2.981 124.191 121.223 -0.023 0.000 2.584 188 L HA -0.113 4.243 4.340 0.027 0.000 0.272 188 L C 0.980 177.828 176.870 -0.037 0.000 1.195 188 L CA 0.237 55.056 54.840 -0.035 0.000 0.920 188 L CB 0.162 42.193 42.059 -0.048 0.000 1.173 188 L HN 0.255 nan 8.230 nan 0.000 0.489 189 D N -0.963 119.416 120.400 -0.035 0.000 2.417 189 D HA 0.028 4.684 4.640 0.027 0.000 0.207 189 D C 0.047 176.316 176.300 -0.052 0.000 1.075 189 D CA -0.050 53.928 54.000 -0.036 0.000 0.851 189 D CB 0.563 41.354 40.800 -0.015 0.000 0.976 189 D HN 0.340 nan 8.370 nan 0.000 0.505 190 T N 0.562 115.071 114.554 -0.075 0.000 2.937 190 T HA 0.525 4.891 4.350 0.027 0.000 0.297 190 T C -1.691 172.891 174.700 -0.198 0.000 0.991 190 T CA -0.627 61.402 62.100 -0.118 0.000 0.990 190 T CB 1.798 70.594 68.868 -0.120 0.000 0.991 190 T HN 0.087 nan 8.240 nan 0.000 0.440 191 L N 3.104 124.225 121.223 -0.170 0.000 2.476 191 L HA 0.769 5.126 4.340 0.027 0.000 0.269 191 L C -0.805 176.041 176.870 -0.039 0.000 0.965 191 L CA -0.218 54.528 54.840 -0.158 0.000 0.845 191 L CB 2.138 44.139 42.059 -0.097 0.000 1.259 191 L HN 0.584 nan 8.230 nan 0.000 0.403 192 S N 5.336 120.998 115.700 -0.063 0.000 2.498 192 S HA 0.685 5.171 4.470 0.027 0.000 0.317 192 S C -0.146 174.504 174.600 0.085 0.000 1.090 192 S CA -0.477 57.815 58.200 0.155 0.000 1.089 192 S CB 0.762 64.101 63.200 0.232 0.000 0.997 192 S HN 0.720 nan 8.310 nan 0.000 0.470 193 L N 4.192 125.469 121.223 0.089 0.000 3.267 193 L HA 0.324 4.680 4.340 0.027 0.000 0.289 193 L C 0.741 177.637 176.870 0.044 0.000 1.260 193 L CA -0.377 54.488 54.840 0.041 0.000 1.034 193 L CB 0.201 42.267 42.059 0.011 0.000 1.413 193 L HN 0.745 nan 8.230 nan 0.000 0.594 194 E N -0.205 120.047 120.200 0.086 0.000 2.436 194 E HA -0.110 4.257 4.350 0.027 0.000 0.262 194 E C -0.192 176.418 176.600 0.016 0.000 1.063 194 E CA -0.191 56.256 56.400 0.078 0.000 0.944 194 E CB 0.446 30.221 29.700 0.124 0.000 0.950 194 E HN 0.093 nan 8.360 nan 0.000 0.444 195 D N 1.303 121.710 120.400 0.013 0.000 2.705 195 D HA -0.157 4.499 4.640 0.027 0.000 0.240 195 D C -1.074 175.194 176.300 -0.053 0.000 1.137 195 D CA 0.666 54.654 54.000 -0.020 0.000 0.677 195 D CB -1.059 39.718 40.800 -0.038 0.000 1.049 195 D HN 0.609 nan 8.370 nan 0.000 0.427 196 N N -0.187 118.475 118.700 -0.064 0.000 3.427 196 N HA 0.389 5.146 4.740 0.027 0.000 0.364 196 N C 0.007 175.394 175.510 -0.205 0.000 1.538 196 N CA -0.350 52.639 53.050 -0.101 0.000 0.662 196 N CB 0.488 38.927 38.487 -0.081 0.000 1.881 196 N HN 0.124 nan 8.380 nan 0.000 0.634 197 Q N 0.660 120.284 119.800 -0.294 0.000 2.227 197 Q HA 0.445 4.801 4.340 0.027 0.000 0.332 197 Q C -0.835 174.874 176.000 -0.486 0.000 0.878 197 Q CA -0.043 55.361 55.803 -0.664 0.000 1.120 197 Q CB 0.771 29.282 28.738 -0.378 0.000 1.315 197 Q HN 0.427 nan 8.270 nan 0.000 0.414 198 I N 0.566 120.964 120.570 -0.287 0.000 2.395 198 I HA 0.196 4.382 4.170 0.027 0.000 0.289 198 I C 1.240 177.339 176.117 -0.030 0.000 1.023 198 I CA 0.042 61.271 61.300 -0.117 0.000 1.350 198 I CB 1.145 39.106 38.000 -0.065 0.000 1.409 198 I HN 0.225 nan 8.210 nan 0.000 0.507 199 R N 4.472 124.994 120.500 0.036 0.000 2.102 199 R HA 0.199 4.555 4.340 0.027 0.000 0.208 199 R C 1.042 177.373 176.300 0.052 0.000 1.131 199 R CA -0.019 56.137 56.100 0.092 0.000 1.054 199 R CB 0.381 30.749 30.300 0.113 0.000 0.954 199 R HN 0.495 nan 8.270 nan 0.000 0.465 200 R N 2.132 122.649 120.500 0.028 0.000 2.205 200 R HA 0.140 4.496 4.340 0.027 0.000 0.342 200 R C 0.716 177.015 176.300 -0.001 0.000 1.058 200 R CA -0.031 56.077 56.100 0.014 0.000 0.904 200 R CB 0.439 30.746 30.300 0.012 0.000 1.089 200 R HN 0.390 nan 8.270 nan 0.000 0.471 201 I N 1.670 122.235 120.570 -0.007 0.000 3.956 201 I HA 0.091 4.277 4.170 0.027 0.000 0.333 201 I C 1.111 177.211 176.117 -0.028 0.000 1.302 201 I CA -0.305 60.982 61.300 -0.022 0.000 1.122 201 I CB 0.507 38.488 38.000 -0.032 0.000 1.013 201 I HN 0.278 nan 8.210 nan 0.000 0.405 202 V N 2.421 122.322 119.914 -0.022 0.000 2.313 202 V HA -0.199 3.938 4.120 0.027 0.000 0.253 202 V C 0.018 176.096 176.094 -0.027 0.000 1.070 202 V CA 2.326 64.612 62.300 -0.024 0.000 1.057 202 V CB -1.911 29.902 31.823 -0.017 0.000 0.653 202 V HN 0.429 nan 8.190 nan 0.000 0.450 203 P HA -0.098 nan 4.420 nan 0.000 0.226 203 P C 1.404 178.684 177.300 -0.033 0.000 1.146 203 P CA 1.159 64.242 63.100 -0.028 0.000 0.773 203 P CB -0.087 31.597 31.700 -0.027 0.000 0.772 204 L N -2.406 118.795 121.223 -0.037 0.000 2.567 204 L HA 0.167 4.523 4.340 0.027 0.000 0.225 204 L C 2.196 179.039 176.870 -0.044 0.000 1.119 204 L CA 0.279 55.093 54.840 -0.044 0.000 0.871 204 L CB -0.636 41.393 42.059 -0.051 0.000 1.036 204 L HN -0.070 nan 8.230 nan 0.000 0.459 205 A N 0.476 123.272 122.820 -0.040 0.000 1.972 205 A HA -0.115 4.221 4.320 0.027 0.000 0.219 205 A C 2.114 179.676 177.584 -0.037 0.000 1.169 205 A CA 1.181 53.194 52.037 -0.041 0.000 0.635 205 A CB -0.170 18.809 19.000 -0.036 0.000 0.810 205 A HN 0.263 nan 8.150 nan 0.000 0.446 206 R N -1.025 119.455 120.500 -0.033 0.000 2.334 206 R HA 0.221 4.577 4.340 0.027 0.000 0.216 206 R C -0.389 175.893 176.300 -0.031 0.000 0.905 206 R CA -0.114 55.968 56.100 -0.030 0.000 1.064 206 R CB -0.599 29.686 30.300 -0.025 0.000 1.046 206 R HN 0.327 nan 8.270 nan 0.000 0.508 207 L N 2.042 123.243 121.223 -0.035 0.000 2.511 207 L HA 0.091 4.448 4.340 0.027 0.000 0.239 207 L C 0.993 177.839 176.870 -0.039 0.000 1.400 207 L CA 0.657 55.475 54.840 -0.037 0.000 1.226 207 L CB -0.504 41.529 42.059 -0.042 0.000 1.475 207 L HN 0.006 nan 8.230 nan 0.000 0.428 208 T N -1.625 112.909 114.554 -0.033 0.000 3.025 208 T HA -0.140 4.226 4.350 0.027 0.000 0.270 208 T C 1.770 176.452 174.700 -0.031 0.000 1.126 208 T CA 0.996 63.076 62.100 -0.033 0.000 1.105 208 T CB -0.062 68.790 68.868 -0.026 0.000 0.884 208 T HN 0.371 nan 8.240 nan 0.000 0.522 209 K N 0.411 120.794 120.400 -0.029 0.000 2.487 209 K HA 0.185 4.521 4.320 0.027 0.000 0.192 209 K C 0.275 176.854 176.600 -0.035 0.000 1.027 209 K CA -0.001 56.271 56.287 -0.026 0.000 1.054 209 K CB -0.075 32.414 32.500 -0.019 0.000 0.824 209 K HN 0.371 nan 8.250 nan 0.000 0.510 210 L N 1.434 122.629 121.223 -0.047 0.000 2.462 210 L HA -0.059 4.297 4.340 0.027 0.000 0.272 210 L C 1.278 178.108 176.870 -0.065 0.000 1.166 210 L CA 0.448 55.250 54.840 -0.063 0.000 0.880 210 L CB 0.705 42.718 42.059 -0.077 0.000 1.142 210 L HN 0.191 nan 8.230 nan 0.000 0.473 211 Q N 1.606 121.366 119.800 -0.067 0.000 2.477 211 Q HA 0.167 4.523 4.340 0.027 0.000 0.252 211 Q C -0.352 175.590 176.000 -0.095 0.000 0.869 211 Q CA 0.176 55.942 55.803 -0.062 0.000 0.969 211 Q CB 0.833 29.552 28.738 -0.031 0.000 1.144 211 Q HN 0.601 nan 8.270 nan 0.000 0.577 212 N N 0.791 119.422 118.700 -0.115 0.000 2.483 212 N HA 0.419 5.175 4.740 0.027 0.000 0.267 212 N C -1.885 173.423 175.510 -0.336 0.000 0.998 212 N CA -0.268 52.653 53.050 -0.217 0.000 0.918 212 N CB 1.889 40.376 38.487 -0.000 0.000 1.215 212 N HN -0.027 nan 8.380 nan 0.000 0.500 213 L N 3.073 123.966 121.223 -0.549 0.000 2.406 213 L HA 0.527 4.883 4.340 0.027 0.000 0.272 213 L C -1.882 174.627 176.870 -0.602 0.000 0.980 213 L CA -0.692 53.888 54.840 -0.434 0.000 0.831 213 L CB 0.758 42.670 42.059 -0.244 0.000 1.253 213 L HN 0.469 nan 8.230 nan 0.000 0.406 214 Y N 6.131 126.422 120.300 -0.015 0.000 2.388 214 Y HA 0.498 5.061 4.550 0.022 0.000 0.328 214 Y C 0.356 176.265 175.900 0.015 0.000 0.963 214 Y CA -0.547 57.568 58.100 0.024 0.000 1.240 214 Y CB 1.313 39.815 38.460 0.071 0.000 1.118 214 Y HN 0.490 nan 8.280 nan 0.000 0.484 215 L N 1.790 123.075 121.223 0.102 0.000 3.135 215 L HA 0.175 4.531 4.340 0.027 0.000 0.279 215 L C 0.761 177.689 176.870 0.098 0.000 1.200 215 L CA -0.235 54.646 54.840 0.069 0.000 1.016 215 L CB 0.419 42.482 42.059 0.007 0.000 1.391 215 L HN 0.580 nan 8.230 nan 0.000 0.588 216 S N 0.508 116.300 115.700 0.153 0.000 2.569 216 S HA 0.072 4.559 4.470 0.027 0.000 0.274 216 S C 0.661 175.339 174.600 0.130 0.000 1.353 216 S CA -0.081 58.230 58.200 0.185 0.000 1.023 216 S CB 0.484 63.901 63.200 0.361 0.000 0.876 216 S HN 0.388 nan 8.310 nan 0.000 0.540 217 K N 0.731 121.196 120.400 0.108 0.000 3.125 217 K HA -0.152 4.184 4.320 0.027 0.000 0.268 217 K C -0.227 176.411 176.600 0.064 0.000 1.078 217 K CA 0.724 57.056 56.287 0.075 0.000 0.775 217 K CB -1.959 30.577 32.500 0.061 0.000 1.253 217 K HN 0.695 nan 8.250 nan 0.000 0.486 218 N N -0.473 118.277 118.700 0.085 0.000 3.178 218 N HA 0.301 5.057 4.740 0.027 0.000 0.352 218 N C -0.100 175.548 175.510 0.230 0.000 1.423 218 N CA -0.584 52.497 53.050 0.052 0.000 0.698 218 N CB 0.516 39.011 38.487 0.014 0.000 1.400 218 N HN 0.244 nan 8.380 nan 0.000 0.586 219 H N -0.050 119.056 119.070 0.060 0.000 2.534 219 H HA 0.438 5.010 4.556 0.026 0.000 0.250 219 H C -0.535 174.848 175.328 0.092 0.000 1.256 219 H CA -0.133 55.953 56.048 0.064 0.000 1.000 219 H CB 0.435 30.222 29.762 0.042 0.000 1.801 219 H HN 0.178 nan 8.280 nan 0.000 0.569 220 I N 1.555 122.278 120.570 0.254 0.000 2.336 220 I HA 0.055 4.241 4.170 0.027 0.000 0.292 220 I C 0.779 177.092 176.117 0.327 0.000 0.991 220 I CA -0.055 61.385 61.300 0.233 0.000 1.227 220 I CB 1.677 39.793 38.000 0.194 0.000 1.366 220 I HN 0.288 nan 8.210 nan 0.000 0.466 221 S N 1.820 117.659 115.700 0.231 0.000 2.578 221 S HA 0.184 4.670 4.470 0.027 0.000 0.228 221 S C -0.009 174.714 174.600 0.205 0.000 1.022 221 S CA -0.388 57.934 58.200 0.203 0.000 0.967 221 S CB 0.162 63.388 63.200 0.042 0.000 0.914 221 S HN 0.660 nan 8.310 nan 0.000 0.515 222 D N 0.867 121.335 120.400 0.114 0.000 2.686 222 D HA 0.379 5.036 4.640 0.027 0.000 0.249 222 D C 0.133 176.384 176.300 -0.082 0.000 1.260 222 D CA -0.505 53.503 54.000 0.015 0.000 0.910 222 D CB 1.174 41.983 40.800 0.015 0.000 1.323 222 D HN 0.081 nan 8.370 nan 0.000 0.561 223 L N 3.413 124.531 121.223 -0.174 0.000 2.607 223 L HA 0.258 4.614 4.340 0.027 0.000 0.228 223 L C 2.228 179.010 176.870 -0.147 0.000 1.123 223 L CA -0.231 54.461 54.840 -0.247 0.000 0.890 223 L CB 0.081 41.883 42.059 -0.427 0.000 1.103 223 L HN 0.239 nan 8.230 nan 0.000 0.468 224 R N 1.069 121.513 120.500 -0.094 0.000 2.113 224 R HA -0.222 4.134 4.340 0.027 0.000 0.244 224 R C 2.433 178.694 176.300 -0.065 0.000 1.142 224 R CA 1.687 57.747 56.100 -0.066 0.000 0.953 224 R CB -0.549 29.726 30.300 -0.043 0.000 0.860 224 R HN 0.379 nan 8.270 nan 0.000 0.438 225 A N 1.024 123.806 122.820 -0.063 0.000 2.032 225 A HA -0.147 4.189 4.320 0.027 0.000 0.221 225 A C 1.986 179.528 177.584 -0.069 0.000 1.165 225 A CA 1.314 53.317 52.037 -0.058 0.000 0.645 225 A CB -0.449 18.520 19.000 -0.052 0.000 0.807 225 A HN 0.239 nan 8.150 nan 0.000 0.453 226 L N -0.583 120.585 121.223 -0.091 0.000 2.592 226 L HA -0.000 4.356 4.340 0.027 0.000 0.227 226 L C 2.502 179.321 176.870 -0.085 0.000 1.127 226 L CA 0.573 55.355 54.840 -0.097 0.000 0.884 226 L CB -0.368 41.613 42.059 -0.131 0.000 1.065 226 L HN 0.563 nan 8.230 nan 0.000 0.457 227 R N 0.584 121.039 120.500 -0.074 0.000 2.148 227 R HA -0.061 4.295 4.340 0.027 0.000 0.227 227 R C 1.737 178.005 176.300 -0.053 0.000 1.103 227 R CA 1.421 57.483 56.100 -0.064 0.000 0.983 227 R CB -0.633 29.635 30.300 -0.054 0.000 0.874 227 R HN 0.201 nan 8.270 nan 0.000 0.451 228 G N 1.367 110.138 108.800 -0.049 0.000 2.985 228 G HA2 0.126 4.103 3.960 0.027 0.000 0.209 228 G HA3 0.126 4.103 3.960 0.027 0.000 0.209 228 G C 0.678 175.552 174.900 -0.044 0.000 1.165 228 G CA -0.413 44.662 45.100 -0.042 0.000 0.776 228 G HN 0.140 nan 8.290 nan 0.000 0.541 229 L N 1.659 122.850 121.223 -0.053 0.000 2.480 229 L HA 0.165 4.521 4.340 0.027 0.000 0.243 229 L C 1.902 178.741 176.870 -0.052 0.000 1.315 229 L CA -0.251 54.556 54.840 -0.056 0.000 1.231 229 L CB 0.224 42.240 42.059 -0.070 0.000 1.444 229 L HN 0.323 nan 8.230 nan 0.000 0.409 230 K N -1.116 119.259 120.400 -0.041 0.000 2.555 230 K HA -0.041 4.295 4.320 0.027 0.000 0.193 230 K C 0.635 177.214 176.600 -0.035 0.000 1.032 230 K CA 0.670 56.936 56.287 -0.036 0.000 1.004 230 K CB 0.160 32.643 32.500 -0.029 0.000 0.804 230 K HN 0.379 nan 8.250 nan 0.000 0.496 231 N N 1.156 119.834 118.700 -0.037 0.000 2.270 231 N HA 0.112 4.868 4.740 0.027 0.000 0.198 231 N C -0.238 175.247 175.510 -0.042 0.000 1.117 231 N CA -0.011 53.019 53.050 -0.033 0.000 0.845 231 N CB 0.287 38.758 38.487 -0.028 0.000 0.980 231 N HN 0.186 nan 8.380 nan 0.000 0.486 232 L N 1.121 122.312 121.223 -0.054 0.000 2.499 232 L HA 0.007 4.363 4.340 0.027 0.000 0.273 232 L C 1.094 177.930 176.870 -0.055 0.000 1.195 232 L CA 0.236 55.034 54.840 -0.070 0.000 0.882 232 L CB 0.609 42.615 42.059 -0.088 0.000 1.133 232 L HN -0.076 nan 8.230 nan 0.000 0.483 233 D N 1.545 121.912 120.400 -0.055 0.000 2.394 233 D HA 0.122 4.778 4.640 0.027 0.000 0.226 233 D C -0.066 176.207 176.300 -0.045 0.000 0.990 233 D CA 0.826 54.804 54.000 -0.037 0.000 0.902 233 D CB 0.938 41.727 40.800 -0.018 0.000 1.038 233 D HN 0.181 nan 8.370 nan 0.000 0.499 234 V N 1.944 121.806 119.914 -0.087 0.000 2.525 234 V HA 0.399 4.535 4.120 0.027 0.000 0.299 234 V C -1.101 174.849 176.094 -0.240 0.000 1.034 234 V CA -0.814 61.414 62.300 -0.120 0.000 0.863 234 V CB 2.615 34.387 31.823 -0.084 0.000 0.999 234 V HN -0.051 nan 8.190 nan 0.000 0.423 235 L N 4.808 125.909 121.223 -0.203 0.000 2.438 235 L HA 0.691 5.048 4.340 0.027 0.000 0.270 235 L C -0.681 176.061 176.870 -0.213 0.000 0.972 235 L CA 0.049 54.746 54.840 -0.239 0.000 0.831 235 L CB 2.148 44.102 42.059 -0.174 0.000 1.273 235 L HN 0.719 nan 8.230 nan 0.000 0.405 236 E N 5.898 125.971 120.200 -0.212 0.000 2.210 236 E HA 0.465 4.831 4.350 0.027 0.000 0.266 236 E C -0.513 175.989 176.600 -0.162 0.000 0.883 236 E CA -0.425 55.854 56.400 -0.202 0.000 0.761 236 E CB 2.354 32.126 29.700 0.121 0.000 1.156 236 E HN 0.653 nan 8.360 nan 0.000 0.412 237 L N 2.741 123.787 121.223 -0.295 0.000 3.429 237 L HA 0.307 4.663 4.340 0.027 0.000 0.311 237 L C -0.413 176.458 176.870 0.003 0.000 1.274 237 L CA -0.297 54.502 54.840 -0.068 0.000 1.037 237 L CB 0.400 42.452 42.059 -0.011 0.000 1.433 237 L HN 0.504 nan 8.230 nan 0.000 0.614 238 F N 0.443 120.441 119.950 0.080 0.000 2.563 238 F HA 0.032 4.565 4.527 0.010 0.000 0.363 238 F C 1.559 177.195 175.800 -0.273 0.000 1.123 238 F CA 0.422 58.363 58.000 -0.099 0.000 1.307 238 F CB 0.423 39.455 39.000 0.053 0.000 1.115 238 F HN 0.009 nan 8.300 nan 0.000 0.592 239 S N 1.467 116.825 115.700 -0.572 0.000 3.667 239 S HA -0.167 4.319 4.470 0.027 0.000 0.405 239 S C -0.475 174.040 174.600 -0.142 0.000 0.913 239 S CA -0.245 57.748 58.200 -0.347 0.000 1.288 239 S CB -1.264 61.899 63.200 -0.062 0.000 0.905 239 S HN 0.498 nan 8.310 nan 0.000 0.550 240 Q N 1.311 121.014 119.800 -0.162 0.000 2.259 240 Q HA 0.411 4.767 4.340 0.027 0.000 0.246 240 Q C 0.362 176.362 176.000 -0.001 0.000 0.920 240 Q CA 0.000 55.822 55.803 0.030 0.000 0.895 240 Q CB 0.744 29.597 28.738 0.193 0.000 1.220 240 Q HN 0.651 nan 8.270 nan 0.000 0.439 241 E N 0.720 120.961 120.200 0.068 0.000 2.145 241 E HA 0.604 4.970 4.350 0.027 0.000 0.262 241 E C -1.121 175.434 176.600 -0.074 0.000 0.883 241 E CA -0.618 55.772 56.400 -0.017 0.000 0.748 241 E CB 1.674 31.343 29.700 -0.051 0.000 1.140 241 E HN 0.571 nan 8.360 nan 0.000 0.417 242 A N 3.200 125.989 122.820 -0.052 0.000 2.324 242 A HA 0.622 4.958 4.320 0.027 0.000 0.330 242 A C -1.087 176.424 177.584 -0.122 0.000 1.165 242 A CA -0.660 51.336 52.037 -0.068 0.000 0.813 242 A CB 0.756 19.759 19.000 0.005 0.000 1.197 242 A HN 0.481 nan 8.150 nan 0.000 0.484 243 L N 2.628 123.779 121.223 -0.121 0.000 2.343 243 L HA 0.468 4.824 4.340 0.027 0.000 0.278 243 L C -0.846 175.998 176.870 -0.043 0.000 0.996 243 L CA -0.474 54.308 54.840 -0.097 0.000 0.831 243 L CB 1.165 43.151 42.059 -0.121 0.000 1.232 243 L HN 0.668 nan 8.230 nan 0.000 0.413 244 N N 3.589 122.275 118.700 -0.023 0.000 2.503 244 N HA 0.220 4.976 4.740 0.027 0.000 0.267 244 N C -0.446 175.070 175.510 0.010 0.000 1.214 244 N CA -0.194 52.863 53.050 0.012 0.000 0.959 244 N CB 0.829 39.343 38.487 0.045 0.000 1.142 244 N HN 0.511 nan 8.380 nan 0.000 0.455 245 K N 1.482 121.896 120.400 0.023 0.000 2.355 245 K HA 0.193 4.529 4.320 0.027 0.000 0.270 245 K C -2.133 174.483 176.600 0.026 0.000 1.003 245 K CA -1.063 55.237 56.287 0.022 0.000 0.957 245 K CB 0.015 32.531 32.500 0.027 0.000 0.939 245 K HN 0.341 nan 8.250 nan 0.000 0.482 246 P HA 0.020 nan 4.420 nan 0.000 0.269 246 P C -0.472 176.852 177.300 0.040 0.000 1.209 246 P CA 0.104 63.223 63.100 0.031 0.000 0.776 246 P CB 0.364 32.084 31.700 0.033 0.000 0.876 247 I N -1.349 119.250 120.570 0.048 0.000 3.206 247 I HA 0.530 4.716 4.170 0.027 0.000 0.313 247 I C -0.423 175.740 176.117 0.076 0.000 1.103 247 I CA -1.281 60.052 61.300 0.055 0.000 0.985 247 I CB 1.870 39.903 38.000 0.054 0.000 1.240 247 I HN 0.044 nan 8.210 nan 0.000 0.464 248 N N 1.948 120.693 118.700 0.075 0.000 2.520 248 N HA 0.078 4.835 4.740 0.027 0.000 0.273 248 N C -0.460 175.132 175.510 0.138 0.000 1.155 248 N CA -0.162 52.950 53.050 0.105 0.000 0.967 248 N CB 0.466 38.994 38.487 0.068 0.000 1.092 248 N HN 0.650 nan 8.380 nan 0.000 0.457 249 H N 2.456 121.614 119.070 0.147 0.000 2.972 249 H HA -0.024 4.548 4.556 0.027 0.000 0.343 249 H C -0.780 174.615 175.328 0.111 0.000 1.054 249 H CA 0.625 56.768 56.048 0.159 0.000 1.412 249 H CB 0.728 30.713 29.762 0.372 0.000 1.385 249 H HN 0.420 nan 8.280 nan 0.000 0.600 250 Q N 2.572 121.966 119.800 -0.677 0.000 2.389 250 Q HA 0.081 4.438 4.340 0.027 0.000 0.277 250 Q C 0.991 176.569 176.000 -0.704 0.000 1.082 250 Q CA -0.344 55.123 55.803 -0.561 0.000 0.810 250 Q CB 2.046 30.680 28.738 -0.173 0.000 1.374 250 Q HN 0.826 nan 8.270 nan 0.000 0.422 251 S N 0.847 116.366 115.700 -0.300 0.000 2.402 251 S HA -0.024 4.462 4.470 0.027 0.000 0.229 251 S C 0.342 175.013 174.600 0.119 0.000 1.021 251 S CA 0.858 59.053 58.200 -0.008 0.000 0.974 251 S CB 0.096 63.374 63.200 0.129 0.000 0.800 251 S HN 0.531 nan 8.310 nan 0.000 0.484 252 N N 1.618 120.361 118.700 0.073 0.000 2.706 252 N HA 0.399 5.155 4.740 0.027 0.000 0.240 252 N C -1.659 173.898 175.510 0.079 0.000 1.039 252 N CA -0.323 52.795 53.050 0.113 0.000 0.888 252 N CB 1.484 40.021 38.487 0.083 0.000 1.128 252 N HN 0.279 nan 8.380 nan 0.000 0.512 253 L N 2.537 123.843 121.223 0.138 0.000 2.334 253 L HA 0.489 4.845 4.340 0.027 0.000 0.277 253 L C -0.705 176.308 176.870 0.238 0.000 1.075 253 L CA -0.411 54.526 54.840 0.163 0.000 0.804 253 L CB 1.432 43.602 42.059 0.185 0.000 1.174 253 L HN 0.092 nan 8.230 nan 0.000 0.438 254 V N 5.324 125.347 119.914 0.181 0.000 2.525 254 V HA 0.546 4.682 4.120 0.027 0.000 0.299 254 V C -0.853 175.345 176.094 0.173 0.000 1.034 254 V CA -0.651 61.737 62.300 0.147 0.000 0.863 254 V CB 1.869 33.731 31.823 0.065 0.000 0.999 254 V HN 0.473 nan 8.190 nan 0.000 0.423 255 V N 6.630 126.673 119.914 0.215 0.000 2.525 255 V HA 0.437 4.573 4.120 0.027 0.000 0.299 255 V C -2.568 173.622 176.094 0.159 0.000 1.034 255 V CA -2.084 60.359 62.300 0.238 0.000 0.863 255 V CB 2.669 34.753 31.823 0.435 0.000 0.999 255 V HN 0.699 nan 8.190 nan 0.000 0.423 256 P HA 0.073 nan 4.420 nan 0.000 0.267 256 P C -0.370 177.020 177.300 0.151 0.000 1.209 256 P CA 0.005 63.165 63.100 0.101 0.000 0.763 256 P CB 0.276 32.025 31.700 0.082 0.000 0.816 257 N N 2.360 121.137 118.700 0.129 0.000 2.458 257 N HA 0.021 4.777 4.740 0.027 0.000 0.258 257 N C 0.656 176.256 175.510 0.151 0.000 1.219 257 N CA 0.524 53.670 53.050 0.160 0.000 0.902 257 N CB 0.227 38.795 38.487 0.134 0.000 1.076 257 N HN 0.340 nan 8.380 nan 0.000 0.455 258 T N -1.116 113.544 114.554 0.176 0.000 3.043 258 T HA 0.199 4.565 4.350 0.027 0.000 0.272 258 T C 0.301 175.018 174.700 0.029 0.000 0.990 258 T CA -0.360 61.798 62.100 0.096 0.000 0.897 258 T CB -0.245 68.685 68.868 0.102 0.000 1.111 258 T HN 0.088 nan 8.240 nan 0.000 0.529 259 V N 2.307 122.205 119.914 -0.027 0.000 2.461 259 V HA 0.446 4.583 4.120 0.027 0.000 0.275 259 V C -0.116 175.939 176.094 -0.065 0.000 1.047 259 V CA -0.380 61.807 62.300 -0.187 0.000 0.955 259 V CB 0.777 32.215 31.823 -0.643 0.000 0.988 259 V HN 0.347 nan 8.190 nan 0.000 0.471 260 K N 3.623 124.038 120.400 0.024 0.000 2.443 260 K HA 0.398 4.735 4.320 0.027 0.000 0.252 260 K C -0.356 176.271 176.600 0.045 0.000 0.933 260 K CA -0.823 55.486 56.287 0.036 0.000 0.792 260 K CB 1.922 34.430 32.500 0.014 0.000 1.185 260 K HN 0.562 nan 8.250 nan 0.000 0.425 261 N N 0.457 119.175 118.700 0.030 0.000 2.327 261 N HA 0.022 4.778 4.740 0.027 0.000 0.257 261 N C 1.130 176.602 175.510 -0.063 0.000 1.281 261 N CA 0.386 53.428 53.050 -0.014 0.000 0.942 261 N CB 0.884 39.378 38.487 0.011 0.000 1.199 261 N HN 0.680 nan 8.380 nan 0.000 0.532 262 T N -2.109 112.394 114.554 -0.085 0.000 2.881 262 T HA -0.180 4.186 4.350 0.027 0.000 0.270 262 T C 0.920 175.588 174.700 -0.053 0.000 1.068 262 T CA 1.496 63.546 62.100 -0.084 0.000 1.131 262 T CB -0.284 68.532 68.868 -0.087 0.000 0.871 262 T HN 0.652 nan 8.240 nan 0.000 0.479 263 D N 0.842 121.219 120.400 -0.037 0.000 2.340 263 D HA 0.213 4.869 4.640 0.027 0.000 0.220 263 D C 1.717 178.006 176.300 -0.018 0.000 1.039 263 D CA 0.678 54.663 54.000 -0.025 0.000 0.866 263 D CB -0.656 40.133 40.800 -0.019 0.000 0.913 263 D HN 0.628 nan 8.370 nan 0.000 0.523 264 G N 0.403 109.192 108.800 -0.019 0.000 2.241 264 G HA2 -0.306 3.670 3.960 0.027 0.000 0.244 264 G HA3 -0.306 3.670 3.960 0.027 0.000 0.244 264 G C 0.461 175.362 174.900 0.001 0.000 0.998 264 G CA 0.418 45.512 45.100 -0.010 0.000 0.621 264 G HN 0.840 nan 8.290 nan 0.000 0.519 265 S N 0.649 116.351 115.700 0.003 0.000 2.573 265 S HA 0.576 5.063 4.470 0.027 0.000 0.277 265 S C 0.554 175.168 174.600 0.023 0.000 1.346 265 S CA -0.422 57.786 58.200 0.013 0.000 1.034 265 S CB 1.232 64.439 63.200 0.012 0.000 0.879 265 S HN 0.719 nan 8.310 nan 0.000 0.528 266 L N 2.296 123.540 121.223 0.036 0.000 2.380 266 L HA 0.291 4.647 4.340 0.027 0.000 0.273 266 L C -0.271 176.612 176.870 0.022 0.000 1.138 266 L CA -0.856 54.009 54.840 0.041 0.000 0.832 266 L CB 0.762 42.874 42.059 0.089 0.000 1.124 266 L HN 0.505 nan 8.230 nan 0.000 0.454 267 V N 2.455 122.357 119.914 -0.020 0.000 2.427 267 V HA 0.059 4.195 4.120 0.027 0.000 0.268 267 V C 0.630 176.642 176.094 -0.136 0.000 1.046 267 V CA -0.437 61.839 62.300 -0.040 0.000 0.970 267 V CB 0.839 32.642 31.823 -0.033 0.000 1.001 267 V HN 0.764 nan 8.190 nan 0.000 0.476 268 T N 8.987 123.445 114.554 -0.159 0.000 2.908 268 T HA 0.144 4.510 4.350 0.027 0.000 0.301 268 T C -2.057 172.425 174.700 -0.364 0.000 1.019 268 T CA -0.265 61.592 62.100 -0.405 0.000 1.152 268 T CB 0.490 69.255 68.868 -0.171 0.000 0.966 268 T HN 0.527 nan 8.240 nan 0.000 0.540 269 P HA 0.228 nan 4.420 nan 0.000 0.274 269 P C 0.584 177.833 177.300 -0.085 0.000 1.237 269 P CA -0.387 62.595 63.100 -0.197 0.000 0.793 269 P CB 0.867 32.398 31.700 -0.282 0.000 0.977 270 E N 0.877 121.108 120.200 0.051 0.000 2.244 270 E HA 0.130 4.497 4.350 0.027 0.000 0.196 270 E C -0.073 176.557 176.600 0.050 0.000 0.939 270 E CA 0.381 56.813 56.400 0.054 0.000 0.884 270 E CB 0.247 30.009 29.700 0.103 0.000 0.850 270 E HN 0.367 nan 8.360 nan 0.000 0.481 271 I N 1.746 122.365 120.570 0.082 0.000 2.534 271 I HA 0.364 4.550 4.170 0.027 0.000 0.288 271 I C -0.940 175.261 176.117 0.139 0.000 1.077 271 I CA -0.838 60.511 61.300 0.082 0.000 1.051 271 I CB 2.168 40.213 38.000 0.074 0.000 1.234 271 I HN -0.053 nan 8.210 nan 0.000 0.425 272 I N 4.211 124.846 120.570 0.109 0.000 2.441 272 I HA 0.304 4.490 4.170 0.027 0.000 0.295 272 I C 0.713 176.970 176.117 0.235 0.000 0.994 272 I CA -0.408 60.996 61.300 0.174 0.000 1.144 272 I CB 2.160 40.121 38.000 -0.066 0.000 1.314 272 I HN 0.710 nan 8.210 nan 0.000 0.445 273 S N 2.413 118.352 115.700 0.399 0.000 2.596 273 S HA 0.124 4.610 4.470 0.027 0.000 0.260 273 S C 0.112 174.962 174.600 0.417 0.000 1.336 273 S CA -0.387 58.015 58.200 0.337 0.000 0.993 273 S CB 0.348 63.718 63.200 0.283 0.000 0.923 273 S HN 0.786 nan 8.310 nan 0.000 0.567 274 D N -0.092 120.455 120.400 0.244 0.000 2.692 274 D HA -0.153 4.503 4.640 0.027 0.000 0.233 274 D C 0.025 176.481 176.300 0.260 0.000 1.172 274 D CA 1.348 55.479 54.000 0.218 0.000 0.636 274 D CB -1.808 39.105 40.800 0.188 0.000 1.028 274 D HN 0.854 nan 8.370 nan 0.000 0.419 275 D N -2.066 118.439 120.400 0.175 0.000 2.911 275 D HA -0.172 4.484 4.640 0.027 0.000 0.227 275 D C 0.808 177.157 176.300 0.082 0.000 1.164 275 D CA 1.392 55.462 54.000 0.117 0.000 0.782 275 D CB -0.845 40.020 40.800 0.107 0.000 1.094 275 D HN 0.644 nan 8.370 nan 0.000 0.425 276 G N -0.072 108.747 108.800 0.032 0.000 2.634 276 G HA2 0.458 4.434 3.960 0.027 0.000 0.255 276 G HA3 0.458 4.434 3.960 0.027 0.000 0.255 276 G C 0.075 174.821 174.900 -0.256 0.000 1.205 276 G CA 0.159 45.068 45.100 -0.318 0.000 0.884 276 G HN 0.464 nan 8.290 nan 0.000 0.549 277 D N -2.490 117.721 120.400 -0.314 0.000 2.636 277 D HA 0.518 5.174 4.640 0.027 0.000 0.275 277 D C -1.543 174.644 176.300 -0.188 0.000 1.130 277 D CA -0.902 52.989 54.000 -0.182 0.000 1.031 277 D CB 1.383 42.124 40.800 -0.098 0.000 1.451 277 D HN 0.381 nan 8.370 nan 0.000 0.505 278 Y N -0.447 119.704 120.300 -0.249 0.000 2.391 278 Y HA 0.482 5.049 4.550 0.029 0.000 0.341 278 Y C -1.309 174.487 175.900 -0.174 0.000 0.965 278 Y CA -0.930 57.016 58.100 -0.256 0.000 1.067 278 Y CB 2.113 40.431 38.460 -0.237 0.000 1.199 278 Y HN 0.572 nan 8.280 nan 0.000 0.450 279 E N 6.470 126.287 120.200 -0.637 0.000 2.460 279 E HA 0.200 4.566 4.350 0.027 0.000 0.249 279 E C -1.256 174.873 176.600 -0.786 0.000 0.962 279 E CA -0.755 55.316 56.400 -0.548 0.000 0.787 279 E CB 0.721 30.245 29.700 -0.293 0.000 1.341 279 E HN 0.689 nan 8.360 nan 0.000 0.407 280 K N 5.020 124.838 120.400 -0.971 0.000 2.504 280 K HA 0.019 4.356 4.320 0.027 0.000 0.278 280 K C -1.600 174.775 176.600 -0.375 0.000 1.025 280 K CA -0.474 55.329 56.287 -0.805 0.000 1.093 280 K CB 0.581 32.880 32.500 -0.336 0.000 0.873 280 K HN 0.340 nan 8.250 nan 0.000 0.483 281 P HA 0.117 nan 4.420 nan 0.000 0.266 281 P C -1.194 176.022 177.300 -0.140 0.000 1.381 281 P CA -0.089 62.911 63.100 -0.166 0.000 0.940 281 P CB 0.262 31.933 31.700 -0.049 0.000 1.435 282 N N -0.512 118.004 118.700 -0.307 0.000 2.361 282 N HA 0.370 5.126 4.740 0.027 0.000 0.302 282 N C -0.812 174.574 175.510 -0.205 0.000 1.074 282 N CA -0.825 52.123 53.050 -0.170 0.000 0.850 282 N CB 2.198 40.603 38.487 -0.137 0.000 1.228 282 N HN -0.290 nan 8.380 nan 0.000 0.491 283 V N 1.612 121.447 119.914 -0.132 0.000 2.539 283 V HA 0.412 4.548 4.120 0.027 0.000 0.292 283 V C -0.088 175.789 176.094 -0.362 0.000 1.045 283 V CA -0.375 61.718 62.300 -0.345 0.000 0.945 283 V CB 1.125 32.552 31.823 -0.660 0.000 0.993 283 V HN 0.637 nan 8.190 nan 0.000 0.464 284 K N 3.668 123.751 120.400 -0.528 0.000 2.468 284 K HA 0.576 4.912 4.320 0.027 0.000 0.252 284 K C -1.687 174.740 176.600 -0.287 0.000 0.932 284 K CA -0.537 55.614 56.287 -0.227 0.000 0.794 284 K CB 2.556 34.980 32.500 -0.127 0.000 1.241 284 K HN 0.601 nan 8.250 nan 0.000 0.428 285 W N 2.168 123.498 121.300 0.050 0.000 2.998 285 W HA 0.190 4.866 4.660 0.027 0.000 0.335 285 W C -0.494 176.093 176.519 0.113 0.000 1.110 285 W CA -0.576 56.812 57.345 0.071 0.000 1.230 285 W CB 1.648 31.144 29.460 0.061 0.000 1.405 285 W HN 0.590 nan 8.180 nan 0.000 0.493 286 H N 4.190 123.398 119.070 0.229 0.000 2.761 286 H HA 0.341 4.913 4.556 0.027 0.000 0.284 286 H C -0.709 174.720 175.328 0.168 0.000 1.105 286 H CA 0.069 56.208 56.048 0.153 0.000 1.352 286 H CB 0.496 30.317 29.762 0.098 0.000 1.423 286 H HN 0.312 nan 8.280 nan 0.000 0.464 287 L N 9.115 130.323 121.223 -0.024 0.000 2.599 287 L HA 0.226 4.582 4.340 0.027 0.000 0.241 287 L C -1.545 175.307 176.870 -0.030 0.000 1.207 287 L CA -1.690 53.146 54.840 -0.005 0.000 0.987 287 L CB 1.169 43.342 42.059 0.190 0.000 1.318 287 L HN 0.568 nan 8.230 nan 0.000 0.458 288 P HA -0.149 nan 4.420 nan 0.000 0.218 288 P C 0.137 177.444 177.300 0.011 0.000 1.146 288 P CA 1.297 64.308 63.100 -0.148 0.000 0.813 288 P CB 0.416 31.989 31.700 -0.212 0.000 0.778 289 E N -1.317 118.872 120.200 -0.018 0.000 2.235 289 E HA 0.419 4.785 4.350 0.027 0.000 0.265 289 E C -0.564 175.927 176.600 -0.182 0.000 0.940 289 E CA -1.161 55.220 56.400 -0.031 0.000 0.819 289 E CB 0.327 30.000 29.700 -0.045 0.000 1.206 289 E HN -0.108 nan 8.360 nan 0.000 0.409 290 F N 1.412 121.100 119.950 -0.437 0.000 2.607 290 F HA 0.247 4.791 4.527 0.028 0.000 0.374 290 F C 0.182 175.752 175.800 -0.383 0.000 1.104 290 F CA 0.753 58.308 58.000 -0.742 0.000 1.296 290 F CB 0.482 39.203 39.000 -0.465 0.000 1.085 290 F HN 0.266 nan 8.300 nan 0.000 0.584 291 T N 4.154 117.849 114.554 -1.432 0.000 2.900 291 T HA 0.271 4.638 4.350 0.027 0.000 0.303 291 T C 0.309 174.134 174.700 -1.459 0.000 1.142 291 T CA -0.511 60.902 62.100 -1.144 0.000 1.007 291 T CB 0.966 69.511 68.868 -0.538 0.000 1.156 291 T HN 0.723 nan 8.240 nan 0.000 0.490 292 N N 2.373 120.557 118.700 -0.859 0.000 2.398 292 N HA 0.168 4.924 4.740 0.027 0.000 0.188 292 N C 0.106 175.467 175.510 -0.249 0.000 1.122 292 N CA -0.004 52.773 53.050 -0.455 0.000 0.866 292 N CB 0.288 38.726 38.487 -0.082 0.000 0.970 292 N HN 0.789 nan 8.380 nan 0.000 0.462 293 E N -0.396 119.622 120.200 -0.303 0.000 2.431 293 E HA 0.311 4.677 4.350 0.027 0.000 0.287 293 E C -1.729 174.691 176.600 -0.300 0.000 1.032 293 E CA -0.776 55.486 56.400 -0.231 0.000 0.839 293 E CB 1.717 31.327 29.700 -0.151 0.000 1.218 293 E HN -0.044 nan 8.360 nan 0.000 0.424 294 V N -0.134 119.557 119.914 -0.370 0.000 3.155 294 V HA 0.964 5.100 4.120 0.027 0.000 0.313 294 V C -0.419 175.577 176.094 -0.165 0.000 1.162 294 V CA -0.137 61.902 62.300 -0.435 0.000 1.048 294 V CB 1.511 32.617 31.823 -1.195 0.000 1.092 294 V HN 0.833 nan 8.190 nan 0.000 0.447 295 S N 0.362 116.126 115.700 0.106 0.000 2.656 295 S HA 0.942 5.428 4.470 0.027 0.000 0.273 295 S C -1.057 173.856 174.600 0.522 0.000 1.168 295 S CA -0.626 57.696 58.200 0.202 0.000 0.817 295 S CB 1.826 65.052 63.200 0.043 0.000 1.146 295 S HN 2.067 nan 8.310 nan 0.000 0.475 296 F N -1.468 118.629 119.950 0.245 0.000 2.668 296 F HA 0.855 5.397 4.527 0.025 0.000 0.309 296 F C -1.646 174.242 175.800 0.148 0.000 1.117 296 F CA -1.383 56.732 58.000 0.193 0.000 0.951 296 F CB 0.869 39.970 39.000 0.168 0.000 1.323 296 F HN 0.589 nan 8.300 nan 0.000 0.451 297 I N 2.551 123.291 120.570 0.283 0.000 2.530 297 I HA 0.589 4.775 4.170 0.027 0.000 0.297 297 I C -1.133 175.120 176.117 0.227 0.000 1.011 297 I CA -0.960 60.410 61.300 0.116 0.000 1.107 297 I CB 2.092 40.114 38.000 0.036 0.000 1.285 297 I HN 0.703 nan 8.210 nan 0.000 0.436 298 F N 5.146 125.141 119.950 0.076 0.000 2.603 298 F HA 0.775 5.319 4.527 0.028 0.000 0.317 298 F C -1.510 174.359 175.800 0.115 0.000 1.066 298 F CA -1.179 56.856 58.000 0.057 0.000 0.941 298 F CB 1.413 40.404 39.000 -0.015 0.000 1.291 298 F HN 0.387 nan 8.300 nan 0.000 0.472 299 Y N 1.894 122.281 120.300 0.144 0.000 2.442 299 Y HA 0.588 5.152 4.550 0.023 0.000 0.330 299 Y C -1.992 174.009 175.900 0.168 0.000 1.100 299 Y CA -1.016 57.146 58.100 0.103 0.000 1.034 299 Y CB 1.939 40.407 38.460 0.013 0.000 1.285 299 Y HN 0.915 nan 8.280 nan 0.000 0.440 300 Q N 8.153 127.845 119.800 -0.180 0.000 2.269 300 Q HA 0.555 4.912 4.340 0.027 0.000 0.263 300 Q C -3.114 172.760 176.000 -0.209 0.000 0.983 300 Q CA -2.245 53.401 55.803 -0.261 0.000 0.777 300 Q CB 2.713 31.529 28.738 0.131 0.000 1.273 300 Q HN 0.413 nan 8.270 nan 0.000 0.440 301 P HA 0.149 nan 4.420 nan 0.000 0.276 301 P C -0.806 176.495 177.300 0.002 0.000 1.243 301 P CA -0.228 62.845 63.100 -0.045 0.000 0.768 301 P CB 0.885 32.567 31.700 -0.030 0.000 0.856 302 V N 0.986 120.922 119.914 0.037 0.000 2.769 302 V HA 0.785 4.921 4.120 0.027 0.000 0.312 302 V C -0.590 175.494 176.094 -0.016 0.000 1.061 302 V CA -0.509 61.791 62.300 0.000 0.000 0.931 302 V CB 2.107 33.913 31.823 -0.028 0.000 1.010 302 V HN 0.418 nan 8.190 nan 0.000 0.433 303 T N 5.932 120.470 114.554 -0.027 0.000 2.809 303 T HA 0.730 5.096 4.350 0.027 0.000 0.284 303 T C -0.459 174.215 174.700 -0.044 0.000 0.992 303 T CA -0.087 61.995 62.100 -0.030 0.000 0.957 303 T CB 0.812 69.668 68.868 -0.020 0.000 0.942 303 T HN 0.705 nan 8.240 nan 0.000 0.439 304 I N 2.366 122.904 120.570 -0.054 0.000 2.499 304 I HA 0.581 4.767 4.170 0.027 0.000 0.288 304 I C 1.011 177.097 176.117 -0.052 0.000 1.048 304 I CA -0.692 60.572 61.300 -0.059 0.000 1.062 304 I CB 1.629 39.581 38.000 -0.080 0.000 1.238 304 I HN 0.875 nan 8.210 nan 0.000 0.426 305 G N 6.172 114.946 108.800 -0.043 0.000 2.561 305 G HA2 -0.310 3.666 3.960 0.027 0.000 0.289 305 G HA3 -0.310 3.666 3.960 0.027 0.000 0.289 305 G C 0.411 175.292 174.900 -0.030 0.000 1.169 305 G CA 0.385 45.462 45.100 -0.037 0.000 0.980 305 G HN 0.706 nan 8.290 nan 0.000 0.550 306 K N 1.310 121.693 120.400 -0.029 0.000 2.372 306 K HA 0.618 4.954 4.320 0.027 0.000 0.200 306 K C 0.665 177.251 176.600 -0.023 0.000 1.022 306 K CA 0.552 56.827 56.287 -0.021 0.000 1.125 306 K CB 1.014 33.505 32.500 -0.016 0.000 0.855 306 K HN 0.796 nan 8.250 nan 0.000 0.524 307 A N 1.935 124.735 122.820 -0.035 0.000 2.325 307 A HA 0.493 4.829 4.320 0.027 0.000 0.333 307 A C -0.939 176.624 177.584 -0.035 0.000 1.155 307 A CA -0.611 51.402 52.037 -0.040 0.000 0.814 307 A CB 0.940 19.900 19.000 -0.066 0.000 1.206 307 A HN 0.138 nan 8.150 nan 0.000 0.482 308 K N 1.042 121.427 120.400 -0.024 0.000 2.324 308 K HA 0.747 5.083 4.320 0.027 0.000 0.253 308 K C -0.724 175.862 176.600 -0.023 0.000 0.932 308 K CA -0.256 56.024 56.287 -0.011 0.000 0.799 308 K CB 1.725 34.234 32.500 0.015 0.000 1.154 308 K HN 1.043 nan 8.250 nan 0.000 0.425 309 A N 3.553 126.356 122.820 -0.027 0.000 2.566 309 A HA 0.627 4.964 4.320 0.027 0.000 0.292 309 A C -1.379 176.220 177.584 0.026 0.000 1.112 309 A CA -0.991 51.004 52.037 -0.070 0.000 0.707 309 A CB 1.454 20.362 19.000 -0.153 0.000 1.302 309 A HN 0.789 nan 8.150 nan 0.000 0.409 310 R N 0.550 121.053 120.500 0.006 0.000 2.239 310 R HA 0.349 4.706 4.340 0.027 0.000 0.332 310 R C -1.512 174.971 176.300 0.305 0.000 0.988 310 R CA -0.249 56.033 56.100 0.303 0.000 0.859 310 R CB 1.137 31.662 30.300 0.375 0.000 1.148 310 R HN 0.546 nan 8.270 nan 0.000 0.482 311 F N 5.370 125.445 119.950 0.209 0.000 2.421 311 F HA 0.244 4.785 4.527 0.023 0.000 0.358 311 F C -0.242 175.798 175.800 0.399 0.000 1.115 311 F CA -0.752 57.377 58.000 0.216 0.000 1.160 311 F CB 0.131 39.249 39.000 0.196 0.000 1.123 311 F HN 0.607 nan 8.300 nan 0.000 0.508 312 H N 3.093 122.101 119.070 -0.104 0.000 3.046 312 H HA 0.860 5.433 4.556 0.029 0.000 0.361 312 H C -0.728 174.071 175.328 -0.881 0.000 1.235 312 H CA -0.649 55.067 56.048 -0.553 0.000 1.146 312 H CB 1.514 31.192 29.762 -0.141 0.000 1.859 312 H HN 0.853 nan 8.280 nan 0.000 0.548 313 G N 0.506 108.450 108.800 -1.428 0.000 2.325 313 G HA2 0.447 4.423 3.960 0.027 0.000 0.295 313 G HA3 0.447 4.423 3.960 0.027 0.000 0.295 313 G C -1.762 172.686 174.900 -0.754 0.000 1.274 313 G CA -0.788 43.739 45.100 -0.954 0.000 0.857 313 G HN 0.924 nan 8.290 nan 0.000 0.499 314 R N -1.555 118.775 120.500 -0.283 0.000 2.837 314 R HA 0.824 5.181 4.340 0.027 0.000 0.271 314 R C -1.652 174.590 176.300 -0.095 0.000 0.993 314 R CA -0.894 55.122 56.100 -0.140 0.000 0.931 314 R CB 2.194 32.421 30.300 -0.122 0.000 1.206 314 R HN 0.492 nan 8.270 nan 0.000 0.474 315 V N 1.562 121.283 119.914 -0.321 0.000 2.409 315 V HA 0.376 4.513 4.120 0.027 0.000 0.291 315 V C -0.471 175.410 176.094 -0.354 0.000 1.020 315 V CA -0.627 61.408 62.300 -0.443 0.000 0.848 315 V CB 1.808 33.080 31.823 -0.918 0.000 0.990 315 V HN 0.875 nan 8.190 nan 0.000 0.430 316 T N 4.354 118.799 114.554 -0.182 0.000 2.795 316 T HA 0.431 4.797 4.350 0.027 0.000 0.282 316 T C -0.373 174.283 174.700 -0.075 0.000 0.980 316 T CA -0.329 61.703 62.100 -0.113 0.000 1.012 316 T CB 1.421 70.232 68.868 -0.095 0.000 0.936 316 T HN 0.627 nan 8.240 nan 0.000 0.457 317 Q N 4.133 123.895 119.800 -0.062 0.000 2.456 317 Q HA 0.379 4.736 4.340 0.027 0.000 0.252 317 Q C -2.754 173.198 176.000 -0.080 0.000 1.042 317 Q CA -2.372 53.404 55.803 -0.045 0.000 0.766 317 Q CB 0.892 29.608 28.738 -0.037 0.000 1.196 317 Q HN 0.245 nan 8.270 nan 0.000 0.504 318 P HA 0.198 nan 4.420 nan 0.000 0.274 318 P C -0.892 176.402 177.300 -0.010 0.000 1.231 318 P CA -0.072 63.005 63.100 -0.037 0.000 0.790 318 P CB 0.796 32.489 31.700 -0.012 0.000 0.951 319 L N 1.457 122.689 121.223 0.015 0.000 2.362 319 L HA 0.559 4.915 4.340 0.027 0.000 0.271 319 L C 0.355 177.397 176.870 0.287 0.000 1.002 319 L CA -0.872 54.037 54.840 0.115 0.000 0.818 319 L CB 2.120 44.218 42.059 0.065 0.000 1.298 319 L HN 0.292 nan 8.230 nan 0.000 0.420 320 K N 2.447 123.014 120.400 0.278 0.000 2.221 320 K HA 0.453 4.789 4.320 0.027 0.000 0.258 320 K C -0.549 176.119 176.600 0.114 0.000 0.944 320 K CA -0.595 55.802 56.287 0.184 0.000 0.823 320 K CB 1.883 34.430 32.500 0.079 0.000 1.113 320 K HN 0.562 nan 8.250 nan 0.000 0.431 321 E N 0.000 120.047 120.200 -0.255 0.000 2.725 321 E HA 0.000 4.366 4.350 0.027 0.000 0.291 321 E CA 0.000 56.097 56.400 -0.505 0.000 0.976 321 E CB 0.000 29.158 29.700 -0.903 0.000 0.812 321 E HN 0.000 nan 8.360 nan 0.000 0.440