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 2azx_1_B DATA FIRST_RESID 82 DATA SEQUENCE EDFVDPWTVQ TSSAKGIDYD KLIVRFGSSK IDKELINRIE RATGQRPHHF DATA SEQUENCE LRRGIFFSHR DXNQVLDAYE NKKPFYLYTG RGPSSEAXHV GHLIPFIFTK DATA SEQUENCE WLQDVFNVPL VIQXTDDEKY LWKDLTLDQA YGDAVENAKD IIACGFDINK DATA SEQUENCE TFIFSDLDYX GXSSGFYKNV VKIQKHVTFN QVKGIFGFTD SDCIGKISFP DATA SEQUENCE AIQAAPSFSN SFPQIFRDRT DIQCLIPCAI DQDPYFRXTR DVAPRIGYPK DATA SEQUENCE PALLHSTFFP ALQGAQTKXS ASDPNSSIFL TDTAKQIKTK VNKHAFSGGR DATA SEQUENCE DTIEEHRQFG GNCDVDVSFX YLTFFLEDDD KLEQIRKDYT SGAXLTGELK DATA SEQUENCE KALIEVLQPL IAEHQARRKE VTDEIVKEFX TPRKLSFD 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 82 E HA 0.000 nan 4.350 nan 0.000 0.291 82 E C 0.000 176.611 176.600 0.019 0.000 1.382 82 E CA 0.000 56.402 56.400 0.004 0.000 0.976 82 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 83 D N 1.356 121.758 120.400 0.004 0.000 2.317 83 D HA 0.249 4.882 4.640 -0.011 0.000 0.252 83 D C -1.403 174.942 176.300 0.075 0.000 1.174 83 D CA -0.047 53.946 54.000 -0.011 0.000 0.866 83 D CB 0.532 41.276 40.800 -0.093 0.000 1.127 83 D HN 0.160 nan 8.370 nan 0.000 0.467 84 F N 3.600 123.502 119.950 -0.079 0.000 2.404 84 F HA 0.450 4.971 4.527 -0.011 0.000 0.354 84 F C -0.800 174.971 175.800 -0.047 0.000 1.122 84 F CA -0.781 57.192 58.000 -0.046 0.000 1.080 84 F CB 0.907 39.887 39.000 -0.033 0.000 1.131 84 F HN 0.022 nan 8.300 nan 0.000 0.471 85 V N 6.251 125.764 119.914 -0.669 0.000 2.567 85 V HA 0.400 4.513 4.120 -0.011 0.000 0.298 85 V C -1.207 174.617 176.094 -0.451 0.000 1.047 85 V CA -0.625 61.406 62.300 -0.450 0.000 0.880 85 V CB 1.568 33.337 31.823 -0.089 0.000 1.009 85 V HN 0.780 nan 8.190 nan 0.000 0.429 86 D N 4.747 124.878 120.400 -0.448 0.000 2.615 86 D HA 0.461 5.095 4.640 -0.011 0.000 0.267 86 D C -2.609 173.573 176.300 -0.197 0.000 1.236 86 D CA -1.813 52.022 54.000 -0.276 0.000 0.839 86 D CB 2.070 42.718 40.800 -0.254 0.000 1.380 86 D HN 0.135 nan 8.370 nan 0.000 0.433 87 P HA -0.069 nan 4.420 nan 0.000 0.220 87 P C 0.291 177.097 177.300 -0.823 0.000 1.142 87 P CA 1.453 64.091 63.100 -0.771 0.000 0.801 87 P CB 0.043 30.802 31.700 -1.567 0.000 0.764 88 W N -1.263 120.065 121.300 0.048 0.000 2.714 88 W HA 0.264 4.917 4.660 -0.011 0.000 0.353 88 W C -0.243 176.324 176.519 0.080 0.000 0.999 88 W CA 0.064 57.453 57.345 0.072 0.000 1.629 88 W CB 0.176 29.705 29.460 0.114 0.000 1.106 88 W HN -0.088 nan 8.180 nan 0.000 0.545 89 T N -0.970 113.700 114.554 0.194 0.000 3.291 89 T HA 0.439 4.782 4.350 -0.011 0.000 0.344 89 T C -1.181 173.492 174.700 -0.045 0.000 1.293 89 T CA -0.493 61.698 62.100 0.151 0.000 1.108 89 T CB 2.212 71.304 68.868 0.374 0.000 1.231 89 T HN -0.310 nan 8.240 nan 0.000 0.474 90 V N 2.343 122.169 119.914 -0.145 0.000 2.409 90 V HA 0.754 4.867 4.120 -0.011 0.000 0.290 90 V C -0.624 175.363 176.094 -0.180 0.000 1.017 90 V CA -0.445 61.643 62.300 -0.353 0.000 0.841 90 V CB 1.337 32.641 31.823 -0.866 0.000 1.003 90 V HN 0.990 nan 8.190 nan 0.000 0.426 91 Q N 2.823 122.589 119.800 -0.057 0.000 2.359 91 Q HA 0.811 5.144 4.340 -0.011 0.000 0.274 91 Q C -0.865 175.117 176.000 -0.030 0.000 1.074 91 Q CA -0.173 55.619 55.803 -0.019 0.000 0.810 91 Q CB 2.557 31.332 28.738 0.063 0.000 1.342 91 Q HN 0.801 nan 8.270 nan 0.000 0.427 92 T N 0.400 114.916 114.554 -0.063 0.000 2.885 92 T HA 0.425 4.769 4.350 -0.011 0.000 0.322 92 T C 0.078 174.732 174.700 -0.076 0.000 1.387 92 T CA 0.201 62.258 62.100 -0.072 0.000 1.041 92 T CB 0.873 69.675 68.868 -0.110 0.000 1.287 92 T HN 0.656 nan 8.240 nan 0.000 0.491 93 S N 1.719 117.377 115.700 -0.070 0.000 2.446 93 S HA 0.154 4.617 4.470 -0.011 0.000 0.225 93 S C 1.265 175.817 174.600 -0.079 0.000 1.016 93 S CA 0.452 58.610 58.200 -0.070 0.000 0.943 93 S CB -0.202 62.964 63.200 -0.057 0.000 0.786 93 S HN 0.803 nan 8.310 nan 0.000 0.508 94 S N 1.195 116.846 115.700 -0.081 0.000 2.562 94 S HA 0.510 4.973 4.470 -0.011 0.000 0.281 94 S C 1.037 175.585 174.600 -0.087 0.000 1.333 94 S CA -0.116 58.038 58.200 -0.078 0.000 1.052 94 S CB 0.871 64.024 63.200 -0.080 0.000 0.884 94 S HN 0.543 nan 8.310 nan 0.000 0.506 95 A N 4.357 127.133 122.820 -0.073 0.000 2.238 95 A HA 0.187 4.500 4.320 -0.011 0.000 0.208 95 A C 1.512 179.077 177.584 -0.031 0.000 1.177 95 A CA 0.376 52.364 52.037 -0.082 0.000 0.804 95 A CB -0.176 18.789 19.000 -0.058 0.000 0.823 95 A HN 0.879 nan 8.150 nan 0.000 0.482 96 K N 0.040 120.420 120.400 -0.034 0.000 2.437 96 K HA 0.348 4.661 4.320 -0.011 0.000 0.205 96 K C 0.952 177.517 176.600 -0.058 0.000 1.026 96 K CA 0.268 56.543 56.287 -0.020 0.000 1.153 96 K CB 0.052 32.539 32.500 -0.021 0.000 0.863 96 K HN 0.520 nan 8.250 nan 0.000 0.502 97 G N 2.126 110.876 108.800 -0.083 0.000 2.692 97 G HA2 -0.280 3.673 3.960 -0.011 0.000 0.248 97 G HA3 -0.280 3.673 3.960 -0.011 0.000 0.248 97 G C -0.074 174.683 174.900 -0.239 0.000 1.340 97 G CA -0.824 44.200 45.100 -0.126 0.000 0.896 97 G HN 0.117 nan 8.290 nan 0.000 0.570 98 I N 1.284 121.632 120.570 -0.371 0.000 2.880 98 I HA 0.023 4.186 4.170 -0.011 0.000 0.296 98 I C 0.916 176.577 176.117 -0.759 0.000 1.220 98 I CA 0.051 61.001 61.300 -0.583 0.000 1.435 98 I CB 0.708 38.263 38.000 -0.742 0.000 1.339 98 I HN 0.581 nan 8.210 nan 0.000 0.583 99 D N 6.454 126.567 120.400 -0.478 0.000 2.483 99 D HA 0.015 4.648 4.640 -0.011 0.000 0.220 99 D C 0.778 176.885 176.300 -0.323 0.000 1.173 99 D CA -0.321 53.481 54.000 -0.329 0.000 0.964 99 D CB 0.189 40.880 40.800 -0.181 0.000 1.046 99 D HN 0.295 nan 8.370 nan 0.000 0.517 100 Y N 1.216 121.401 120.300 -0.191 0.000 2.384 100 Y HA -0.139 4.405 4.550 -0.011 0.000 0.289 100 Y C 1.918 177.786 175.900 -0.053 0.000 1.152 100 Y CA 0.634 58.590 58.100 -0.239 0.000 1.258 100 Y CB -0.019 38.035 38.460 -0.678 0.000 0.979 100 Y HN 0.339 nan 8.280 nan 0.000 0.549 101 D N -0.141 120.301 120.400 0.070 0.000 2.149 101 D HA -0.094 4.540 4.640 -0.011 0.000 0.201 101 D C 1.877 178.194 176.300 0.028 0.000 0.972 101 D CA 1.081 55.127 54.000 0.077 0.000 0.835 101 D CB -0.074 40.754 40.800 0.046 0.000 0.966 101 D HN 0.299 nan 8.370 nan 0.000 0.476 102 K N 0.315 120.700 120.400 -0.025 0.000 2.097 102 K HA 0.003 4.316 4.320 -0.011 0.000 0.205 102 K C 2.180 178.731 176.600 -0.082 0.000 1.050 102 K CA 0.217 56.475 56.287 -0.048 0.000 0.938 102 K CB 0.013 32.472 32.500 -0.068 0.000 0.718 102 K HN 0.107 nan 8.250 nan 0.000 0.442 103 L N 1.287 122.437 121.223 -0.121 0.000 2.042 103 L HA -0.206 4.127 4.340 -0.011 0.000 0.210 103 L C 2.182 178.908 176.870 -0.239 0.000 1.076 103 L CA 1.485 56.160 54.840 -0.275 0.000 0.749 103 L CB -0.224 41.693 42.059 -0.237 0.000 0.893 103 L HN 0.250 nan 8.230 nan 0.000 0.432 104 I N -1.172 119.384 120.570 -0.024 0.000 2.286 104 I HA -0.284 3.879 4.170 -0.011 0.000 0.248 104 I C 2.394 178.520 176.117 0.014 0.000 1.115 104 I CA 0.957 62.267 61.300 0.018 0.000 1.392 104 I CB -0.222 37.826 38.000 0.080 0.000 1.065 104 I HN 0.075 nan 8.210 nan 0.000 0.418 105 V N 0.771 120.688 119.914 0.004 0.000 2.358 105 V HA -0.254 3.859 4.120 -0.011 0.000 0.246 105 V C 2.606 178.717 176.094 0.028 0.000 1.047 105 V CA 1.873 64.182 62.300 0.015 0.000 1.035 105 V CB -0.753 31.075 31.823 0.007 0.000 0.658 105 V HN 0.414 nan 8.190 nan 0.000 0.452 106 R N -0.598 119.904 120.500 0.002 0.000 2.075 106 R HA -0.128 4.205 4.340 -0.011 0.000 0.232 106 R C 2.100 178.535 176.300 0.225 0.000 1.126 106 R CA 1.738 57.871 56.100 0.055 0.000 0.963 106 R CB -0.199 30.088 30.300 -0.022 0.000 0.858 106 R HN 0.384 nan 8.270 nan 0.000 0.435 107 F N -0.024 119.902 119.950 -0.041 0.000 2.615 107 F HA 0.289 4.809 4.527 -0.012 0.000 0.297 107 F C 1.649 177.418 175.800 -0.051 0.000 1.124 107 F CA 0.861 58.822 58.000 -0.065 0.000 1.451 107 F CB -0.197 38.741 39.000 -0.104 0.000 1.103 107 F HN 0.387 nan 8.300 nan 0.000 0.569 108 G N 0.492 109.381 108.800 0.148 0.000 2.147 108 G HA2 -0.292 3.661 3.960 -0.011 0.000 0.244 108 G HA3 -0.292 3.661 3.960 -0.011 0.000 0.244 108 G C 0.628 175.553 174.900 0.042 0.000 1.005 108 G CA 0.503 45.644 45.100 0.069 0.000 0.713 108 G HN 0.551 nan 8.290 nan 0.000 0.515 109 S N -1.038 114.693 115.700 0.053 0.000 2.552 109 S HA 0.832 5.295 4.470 -0.011 0.000 0.271 109 S C 0.372 174.920 174.600 -0.086 0.000 1.168 109 S CA 0.304 58.504 58.200 -0.000 0.000 1.026 109 S CB 1.584 64.822 63.200 0.064 0.000 1.120 109 S HN 0.868 nan 8.310 nan 0.000 0.514 110 S N 0.420 115.992 115.700 -0.214 0.000 2.538 110 S HA 0.495 4.959 4.470 -0.011 0.000 0.288 110 S C -0.884 173.638 174.600 -0.130 0.000 1.108 110 S CA -0.837 57.221 58.200 -0.236 0.000 0.971 110 S CB 1.394 64.297 63.200 -0.495 0.000 1.041 110 S HN 0.566 nan 8.310 nan 0.000 0.483 111 K N 2.557 122.966 120.400 0.015 0.000 2.368 111 K HA 0.292 4.605 4.320 -0.011 0.000 0.282 111 K C -0.511 176.192 176.600 0.172 0.000 1.035 111 K CA -0.179 56.158 56.287 0.083 0.000 0.973 111 K CB 0.174 32.730 32.500 0.093 0.000 0.957 111 K HN 0.641 nan 8.250 nan 0.000 0.474 112 I N 5.323 125.988 120.570 0.158 0.000 2.436 112 I HA -0.068 4.095 4.170 -0.011 0.000 0.289 112 I C 0.618 176.788 176.117 0.089 0.000 1.083 112 I CA -0.195 61.182 61.300 0.129 0.000 1.372 112 I CB 0.459 38.511 38.000 0.086 0.000 1.408 112 I HN 0.585 nan 8.210 nan 0.000 0.516 113 D N 5.550 125.990 120.400 0.068 0.000 2.494 113 D HA 0.176 4.809 4.640 -0.011 0.000 0.259 113 D C 0.882 177.208 176.300 0.043 0.000 1.109 113 D CA -0.905 53.130 54.000 0.058 0.000 1.040 113 D CB 0.786 41.621 40.800 0.058 0.000 1.175 113 D HN 0.312 nan 8.370 nan 0.000 0.584 114 K N -0.297 120.127 120.400 0.041 0.000 2.089 114 K HA -0.323 3.990 4.320 -0.011 0.000 0.210 114 K C 1.660 178.280 176.600 0.034 0.000 1.048 114 K CA 1.890 58.200 56.287 0.037 0.000 0.926 114 K CB -0.059 32.461 32.500 0.034 0.000 0.714 114 K HN 0.605 nan 8.250 nan 0.000 0.448 115 E N 0.288 120.506 120.200 0.031 0.000 2.077 115 E HA -0.212 4.132 4.350 -0.011 0.000 0.193 115 E C 2.090 178.703 176.600 0.021 0.000 0.989 115 E CA 1.100 57.517 56.400 0.027 0.000 0.800 115 E CB -0.097 29.619 29.700 0.027 0.000 0.746 115 E HN 0.303 nan 8.360 nan 0.000 0.452 116 L N 1.014 122.240 121.223 0.005 0.000 2.141 116 L HA -0.095 4.238 4.340 -0.011 0.000 0.209 116 L C 1.976 178.853 176.870 0.011 0.000 1.094 116 L CA 1.355 56.179 54.840 -0.027 0.000 0.763 116 L CB -0.235 41.756 42.059 -0.112 0.000 0.908 116 L HN 0.248 nan 8.230 nan 0.000 0.437 117 I N -0.437 120.154 120.570 0.035 0.000 2.202 117 I HA -0.314 3.849 4.170 -0.011 0.000 0.242 117 I C 2.037 178.197 176.117 0.072 0.000 1.091 117 I CA 1.728 63.068 61.300 0.067 0.000 1.368 117 I CB -0.526 37.512 38.000 0.064 0.000 1.058 117 I HN 0.398 nan 8.210 nan 0.000 0.410 118 N N 0.612 119.344 118.700 0.053 0.000 2.104 118 N HA -0.245 4.488 4.740 -0.011 0.000 0.190 118 N C 1.950 177.492 175.510 0.055 0.000 1.024 118 N CA 0.843 53.924 53.050 0.051 0.000 0.853 118 N CB -0.174 38.337 38.487 0.040 0.000 1.008 118 N HN 0.161 nan 8.380 nan 0.000 0.424 119 R N 1.546 122.076 120.500 0.051 0.000 2.127 119 R HA -0.005 4.328 4.340 -0.011 0.000 0.238 119 R C 1.749 178.099 176.300 0.083 0.000 1.134 119 R CA 1.124 57.258 56.100 0.057 0.000 0.975 119 R CB -0.326 29.997 30.300 0.039 0.000 0.865 119 R HN 0.310 nan 8.270 nan 0.000 0.447 120 I N -0.270 120.357 120.570 0.095 0.000 2.406 120 I HA -0.131 4.032 4.170 -0.011 0.000 0.249 120 I C 2.290 178.445 176.117 0.064 0.000 1.122 120 I CA 1.198 62.576 61.300 0.130 0.000 1.431 120 I CB -0.313 37.807 38.000 0.200 0.000 1.087 120 I HN 0.380 nan 8.210 nan 0.000 0.424 121 E N 1.451 121.696 120.200 0.074 0.000 2.047 121 E HA -0.225 4.119 4.350 -0.011 0.000 0.191 121 E C 2.356 178.969 176.600 0.021 0.000 0.987 121 E CA 1.129 57.560 56.400 0.053 0.000 0.799 121 E CB 0.098 29.836 29.700 0.063 0.000 0.752 121 E HN 0.304 nan 8.360 nan 0.000 0.449 122 R N 0.073 120.596 120.500 0.038 0.000 2.083 122 R HA -0.136 4.198 4.340 -0.011 0.000 0.237 122 R C 2.464 178.792 176.300 0.045 0.000 1.137 122 R CA 1.347 57.470 56.100 0.039 0.000 0.951 122 R CB -0.439 29.890 30.300 0.049 0.000 0.851 122 R HN 0.215 nan 8.270 nan 0.000 0.434 123 A N 0.240 123.104 122.820 0.074 0.000 1.986 123 A HA -0.188 4.125 4.320 -0.011 0.000 0.220 123 A C 2.034 179.662 177.584 0.073 0.000 1.171 123 A CA 2.193 54.319 52.037 0.148 0.000 0.640 123 A CB -0.555 18.596 19.000 0.252 0.000 0.811 123 A HN 0.567 nan 8.150 nan 0.000 0.451 124 T N -5.782 108.694 114.554 -0.129 0.000 2.985 124 T HA 0.427 4.770 4.350 -0.011 0.000 0.254 124 T C 1.315 175.933 174.700 -0.136 0.000 1.021 124 T CA 1.037 62.983 62.100 -0.257 0.000 0.957 124 T CB 0.167 68.665 68.868 -0.617 0.000 1.047 124 T HN 1.721 nan 8.240 nan 0.000 0.511 125 G N 1.589 110.350 108.800 -0.066 0.000 2.221 125 G HA2 -0.207 3.747 3.960 -0.011 0.000 0.265 125 G HA3 -0.207 3.747 3.960 -0.011 0.000 0.265 125 G C -0.349 174.533 174.900 -0.029 0.000 1.041 125 G CA 0.264 45.345 45.100 -0.032 0.000 0.807 125 G HN 0.733 nan 8.290 nan 0.000 0.502 126 Q N -1.527 118.258 119.800 -0.025 0.000 2.418 126 Q HA 0.426 4.760 4.340 -0.011 0.000 0.282 126 Q C 0.041 176.103 176.000 0.103 0.000 1.044 126 Q CA -1.142 54.677 55.803 0.027 0.000 0.813 126 Q CB 1.953 30.694 28.738 0.005 0.000 1.428 126 Q HN 0.330 nan 8.270 nan 0.000 0.402 127 R N 1.972 122.544 120.500 0.120 0.000 2.484 127 R HA 0.155 4.488 4.340 -0.011 0.000 0.293 127 R C -2.247 174.172 176.300 0.199 0.000 1.023 127 R CA -1.021 55.150 56.100 0.117 0.000 1.037 127 R CB 0.156 30.495 30.300 0.065 0.000 0.951 127 R HN 0.250 nan 8.270 nan 0.000 0.418 128 P HA -0.100 nan 4.420 nan 0.000 0.264 128 P C -0.694 176.485 177.300 -0.202 0.000 1.193 128 P CA 0.243 63.414 63.100 0.118 0.000 0.763 128 P CB 0.326 32.086 31.700 0.100 0.000 0.810 129 H N 4.466 122.938 119.070 -0.998 0.000 3.016 129 H HA -0.098 4.451 4.556 -0.012 0.000 0.345 129 H C 1.707 176.694 175.328 -0.568 0.000 1.066 129 H CA 0.680 56.062 56.048 -1.110 0.000 1.390 129 H CB 0.683 29.300 29.762 -1.909 0.000 1.344 129 H HN 0.642 nan 8.280 nan 0.000 0.605 130 H N 3.879 122.607 119.070 -0.571 0.000 2.489 130 H HA -0.151 4.397 4.556 -0.012 0.000 0.295 130 H C 1.423 176.774 175.328 0.039 0.000 1.082 130 H CA 0.913 56.814 56.048 -0.245 0.000 1.295 130 H CB -0.362 29.221 29.762 -0.297 0.000 1.380 130 H HN 0.371 nan 8.280 nan 0.000 0.548 131 F N 1.327 121.220 119.950 -0.096 0.000 2.161 131 F HA -0.072 4.448 4.527 -0.010 0.000 0.300 131 F C 2.699 178.431 175.800 -0.114 0.000 1.089 131 F CA 0.523 58.444 58.000 -0.131 0.000 1.282 131 F CB -0.823 38.054 39.000 -0.205 0.000 1.010 131 F HN 0.131 nan 8.300 nan 0.000 0.485 132 L N -0.759 120.521 121.223 0.096 0.000 2.072 132 L HA -0.132 4.201 4.340 -0.011 0.000 0.205 132 L C 2.611 179.512 176.870 0.051 0.000 1.079 132 L CA 1.017 55.899 54.840 0.071 0.000 0.752 132 L CB -0.463 41.650 42.059 0.090 0.000 0.906 132 L HN -0.022 nan 8.230 nan 0.000 0.436 133 R N 0.106 120.626 120.500 0.033 0.000 2.081 133 R HA -0.111 4.222 4.340 -0.011 0.000 0.235 133 R C 1.942 178.255 176.300 0.022 0.000 1.131 133 R CA 1.165 57.281 56.100 0.027 0.000 0.960 133 R CB -0.243 30.067 30.300 0.016 0.000 0.856 133 R HN 0.341 nan 8.270 nan 0.000 0.436 134 R N -0.225 120.287 120.500 0.021 0.000 2.334 134 R HA 0.110 4.443 4.340 -0.011 0.000 0.220 134 R C 0.787 177.048 176.300 -0.066 0.000 0.917 134 R CA 0.473 56.560 56.100 -0.022 0.000 1.073 134 R CB 0.638 30.916 30.300 -0.037 0.000 1.056 134 R HN 0.412 nan 8.270 nan 0.000 0.506 135 G N 1.066 109.845 108.800 -0.034 0.000 2.148 135 G HA2 -0.280 3.674 3.960 -0.011 0.000 0.254 135 G HA3 -0.280 3.674 3.960 -0.011 0.000 0.254 135 G C 0.666 175.470 174.900 -0.159 0.000 0.981 135 G CA 0.140 45.209 45.100 -0.053 0.000 0.670 135 G HN 0.224 nan 8.290 nan 0.000 0.528 136 I N -0.581 119.855 120.570 -0.223 0.000 2.202 136 I HA 0.195 4.358 4.170 -0.011 0.000 0.242 136 I C 1.257 177.116 176.117 -0.430 0.000 1.091 136 I CA 0.882 61.919 61.300 -0.439 0.000 1.368 136 I CB -0.250 37.404 38.000 -0.577 0.000 1.058 136 I HN 0.193 nan 8.210 nan 0.000 0.410 137 F N 0.953 120.726 119.950 -0.295 0.000 2.334 137 F HA 0.176 4.698 4.527 -0.009 0.000 0.365 137 F C 0.973 176.720 175.800 -0.089 0.000 1.124 137 F CA -0.527 57.294 58.000 -0.298 0.000 1.166 137 F CB 0.360 38.951 39.000 -0.681 0.000 1.355 137 F HN 0.017 nan 8.300 nan 0.000 0.532 138 F N 0.105 119.938 119.950 -0.195 0.000 2.694 138 F HA 0.376 4.896 4.527 -0.011 0.000 0.292 138 F C 0.587 176.391 175.800 0.007 0.000 1.121 138 F CA -0.167 57.769 58.000 -0.108 0.000 1.352 138 F CB 0.061 38.931 39.000 -0.217 0.000 1.107 138 F HN 0.234 nan 8.300 nan 0.000 0.597 139 S N 0.922 116.032 115.700 -0.983 0.000 2.566 139 S HA 0.555 5.018 4.470 -0.011 0.000 0.298 139 S C -1.134 173.357 174.600 -0.182 0.000 1.083 139 S CA -0.437 57.416 58.200 -0.579 0.000 0.978 139 S CB 0.936 63.633 63.200 -0.838 0.000 1.073 139 S HN 0.592 nan 8.310 nan 0.000 0.491 140 H N 1.742 120.705 119.070 -0.178 0.000 2.966 140 H HA 0.613 5.163 4.556 -0.011 0.000 0.330 140 H C -1.518 173.721 175.328 -0.147 0.000 1.292 140 H CA -1.107 54.807 56.048 -0.224 0.000 1.127 140 H CB 1.136 30.811 29.762 -0.145 0.000 1.863 140 H HN 0.647 nan 8.280 nan 0.000 0.543 141 R N 1.705 122.060 120.500 -0.242 0.000 2.518 141 R HA 0.248 4.581 4.340 -0.011 0.000 0.296 141 R C -1.262 175.027 176.300 -0.017 0.000 1.080 141 R CA -0.513 55.466 56.100 -0.202 0.000 0.922 141 R CB 1.094 31.319 30.300 -0.125 0.000 1.184 141 R HN 0.825 nan 8.270 nan 0.000 0.445 145 Q N 1.294 121.092 119.800 -0.003 0.000 2.079 145 Q HA 0.019 4.352 4.340 -0.011 0.000 0.200 145 Q C 1.869 177.859 176.000 -0.016 0.000 0.974 145 Q CA 1.737 57.540 55.803 0.000 0.000 0.840 145 Q CB 0.115 28.853 28.738 0.000 0.000 0.898 145 Q HN 0.094 nan 8.270 nan 0.000 0.430 146 V N 1.605 121.468 119.914 -0.085 0.000 2.252 146 V HA -0.297 3.816 4.120 -0.011 0.000 0.249 146 V C 2.313 178.390 176.094 -0.028 0.000 1.056 146 V CA 1.762 63.968 62.300 -0.157 0.000 1.022 146 V CB -0.721 30.845 31.823 -0.429 0.000 0.641 146 V HN 0.325 nan 8.190 nan 0.000 0.445 147 L N -0.316 120.899 121.223 -0.014 0.000 2.017 147 L HA -0.197 4.136 4.340 -0.011 0.000 0.208 147 L C 2.468 179.430 176.870 0.153 0.000 1.073 147 L CA 1.735 56.647 54.840 0.120 0.000 0.745 147 L CB -0.902 41.210 42.059 0.089 0.000 0.894 147 L HN 0.315 nan 8.230 nan 0.000 0.432 148 D N 0.303 120.755 120.400 0.087 0.000 2.126 148 D HA -0.231 4.402 4.640 -0.011 0.000 0.190 148 D C 2.177 178.535 176.300 0.097 0.000 1.001 148 D CA 1.791 55.838 54.000 0.079 0.000 0.841 148 D CB -0.152 40.679 40.800 0.052 0.000 0.949 148 D HN 0.354 nan 8.370 nan 0.000 0.446 149 A N -0.064 122.819 122.820 0.105 0.000 1.845 149 A HA -0.229 4.084 4.320 -0.011 0.000 0.215 149 A C 2.274 179.960 177.584 0.170 0.000 1.195 149 A CA 1.618 53.727 52.037 0.120 0.000 0.616 149 A CB -1.294 17.778 19.000 0.120 0.000 0.832 149 A HN 0.350 nan 8.150 nan 0.000 0.443 150 Y N 0.968 121.342 120.300 0.125 0.000 2.114 150 Y HA -0.243 4.300 4.550 -0.013 0.000 0.282 150 Y C 2.270 178.247 175.900 0.129 0.000 1.165 150 Y CA 2.376 60.579 58.100 0.172 0.000 1.148 150 Y CB -0.321 38.309 38.460 0.282 0.000 0.972 150 Y HN 0.499 nan 8.280 nan 0.000 0.504 151 E N -0.416 119.888 120.200 0.173 0.000 2.204 151 E HA -0.227 4.116 4.350 -0.011 0.000 0.195 151 E C 1.204 177.791 176.600 -0.022 0.000 0.990 151 E CA 1.023 57.458 56.400 0.057 0.000 0.821 151 E CB -0.290 29.481 29.700 0.119 0.000 0.750 151 E HN 0.555 nan 8.360 nan 0.000 0.477 152 N N 0.327 119.029 118.700 0.003 0.000 2.327 152 N HA -0.028 4.705 4.740 -0.011 0.000 0.231 152 N C -0.590 174.899 175.510 -0.035 0.000 1.130 152 N CA -0.047 52.997 53.050 -0.009 0.000 0.845 152 N CB 0.110 38.609 38.487 0.019 0.000 1.073 152 N HN -0.169 nan 8.380 nan 0.000 0.496 153 K N -0.090 120.251 120.400 -0.098 0.000 3.209 153 K HA -0.179 4.134 4.320 -0.011 0.000 0.289 153 K C -1.069 175.503 176.600 -0.047 0.000 1.191 153 K CA 0.883 57.101 56.287 -0.114 0.000 0.851 153 K CB -1.554 30.895 32.500 -0.084 0.000 1.242 153 K HN 0.336 nan 8.250 nan 0.000 0.480 154 K N 1.137 121.540 120.400 0.005 0.000 2.354 154 K HA 0.210 4.524 4.320 -0.011 0.000 0.257 154 K C -2.157 174.519 176.600 0.126 0.000 1.062 154 K CA -1.973 54.349 56.287 0.058 0.000 0.971 154 K CB 1.301 33.843 32.500 0.068 0.000 1.305 154 K HN 0.001 nan 8.250 nan 0.000 0.449 155 P HA 0.027 nan 4.420 nan 0.000 0.273 155 P C -0.631 176.815 177.300 0.243 0.000 1.258 155 P CA -0.121 63.072 63.100 0.154 0.000 0.802 155 P CB 0.433 32.170 31.700 0.063 0.000 1.040 156 F N -2.295 117.733 119.950 0.131 0.000 2.745 156 F HA 0.704 5.227 4.527 -0.008 0.000 0.316 156 F C -1.441 174.450 175.800 0.152 0.000 1.155 156 F CA -1.607 56.440 58.000 0.077 0.000 0.937 156 F CB 0.810 39.772 39.000 -0.064 0.000 1.361 156 F HN 0.464 nan 8.300 nan 0.000 0.472 157 Y N 0.249 120.710 120.300 0.269 0.000 2.570 157 Y HA 0.844 5.387 4.550 -0.012 0.000 0.345 157 Y C -1.735 174.342 175.900 0.295 0.000 1.014 157 Y CA -1.733 56.475 58.100 0.179 0.000 1.063 157 Y CB 1.569 40.152 38.460 0.205 0.000 1.272 157 Y HN 0.748 nan 8.280 nan 0.000 0.477 158 L N 3.576 124.908 121.223 0.182 0.000 2.325 158 L HA 0.391 4.724 4.340 -0.011 0.000 0.279 158 L C -1.204 175.712 176.870 0.076 0.000 1.054 158 L CA -0.990 53.880 54.840 0.051 0.000 0.804 158 L CB 1.309 43.421 42.059 0.088 0.000 1.200 158 L HN 0.733 nan 8.230 nan 0.000 0.436 159 Y N 2.275 122.465 120.300 -0.182 0.000 2.396 159 Y HA 0.625 5.168 4.550 -0.012 0.000 0.332 159 Y C -0.655 175.163 175.900 -0.137 0.000 1.034 159 Y CA -0.871 57.166 58.100 -0.105 0.000 1.057 159 Y CB 1.918 40.295 38.460 -0.138 0.000 1.220 159 Y HN 0.606 nan 8.280 nan 0.000 0.440 160 T N 2.982 117.431 114.554 -0.176 0.000 2.731 160 T HA 0.895 5.238 4.350 -0.011 0.000 0.300 160 T C -0.971 173.636 174.700 -0.155 0.000 1.283 160 T CA -0.048 61.800 62.100 -0.420 0.000 1.005 160 T CB 1.489 70.174 68.868 -0.305 0.000 1.420 160 T HN 1.288 nan 8.240 nan 0.000 0.503 161 G N 0.337 109.045 108.800 -0.154 0.000 2.606 161 G HA2 0.675 4.629 3.960 -0.011 0.000 0.300 161 G HA3 0.675 4.629 3.960 -0.011 0.000 0.300 161 G C -1.901 173.045 174.900 0.076 0.000 1.360 161 G CA -0.731 44.384 45.100 0.026 0.000 0.783 161 G HN 0.730 nan 8.290 nan 0.000 0.484 162 R N -0.791 119.764 120.500 0.092 0.000 2.566 162 R HA 0.565 4.898 4.340 -0.011 0.000 0.271 162 R C -0.264 176.033 176.300 -0.005 0.000 1.071 162 R CA -0.405 55.741 56.100 0.076 0.000 0.915 162 R CB 1.683 32.084 30.300 0.169 0.000 1.228 162 R HN 1.022 nan 8.270 nan 0.000 0.449 163 G N 4.287 113.062 108.800 -0.041 0.000 2.396 163 G HA2 0.284 4.238 3.960 -0.011 0.000 0.292 163 G HA3 0.284 4.238 3.960 -0.011 0.000 0.292 163 G C -2.320 172.545 174.900 -0.059 0.000 1.106 163 G CA -1.190 43.883 45.100 -0.045 0.000 1.055 163 G HN 0.383 nan 8.290 nan 0.000 0.424 164 P HA 0.110 nan 4.420 nan 0.000 0.260 164 P C 0.111 177.391 177.300 -0.035 0.000 1.172 164 P CA 0.698 63.769 63.100 -0.049 0.000 0.760 164 P CB 1.020 32.701 31.700 -0.033 0.000 0.773 165 S N 2.059 117.729 115.700 -0.052 0.000 2.760 165 S HA 0.076 4.539 4.470 -0.011 0.000 0.157 165 S C 0.875 175.458 174.600 -0.028 0.000 0.650 165 S CA -0.269 57.916 58.200 -0.024 0.000 0.855 165 S CB -0.866 62.337 63.200 0.006 0.000 1.516 165 S HN 0.253 nan 8.310 nan 0.000 0.483 166 S N 2.374 118.052 115.700 -0.036 0.000 2.399 166 S HA -0.097 4.366 4.470 -0.011 0.000 0.231 166 S C 1.460 176.056 174.600 -0.007 0.000 1.022 166 S CA 2.108 60.291 58.200 -0.028 0.000 0.983 166 S CB -0.258 62.918 63.200 -0.041 0.000 0.803 166 S HN 0.830 nan 8.310 nan 0.000 0.480 167 E N 1.791 121.981 120.200 -0.017 0.000 2.063 167 E HA -0.155 4.188 4.350 -0.011 0.000 0.221 167 E C 1.333 177.902 176.600 -0.052 0.000 1.052 167 E CA 1.353 57.727 56.400 -0.043 0.000 0.891 167 E CB -0.592 29.092 29.700 -0.027 0.000 0.792 167 E HN 0.622 nan 8.360 nan 0.000 0.482 171 V N -0.773 119.039 119.914 -0.170 0.000 2.363 171 V HA -0.212 3.901 4.120 -0.011 0.000 0.254 171 V C 2.155 177.977 176.094 -0.453 0.000 1.074 171 V CA 2.538 64.636 62.300 -0.337 0.000 1.069 171 V CB -1.448 30.085 31.823 -0.482 0.000 0.659 171 V HN 1.035 nan 8.190 nan 0.000 0.455 172 G N -0.528 107.953 108.800 -0.530 0.000 2.469 172 G HA2 -0.312 3.641 3.960 -0.011 0.000 0.219 172 G HA3 -0.312 3.641 3.960 -0.011 0.000 0.219 172 G C 1.294 176.112 174.900 -0.136 0.000 1.150 172 G CA 1.299 46.064 45.100 -0.559 0.000 0.763 172 G HN 0.745 nan 8.290 nan 0.000 0.561 173 H N -0.299 118.761 119.070 -0.017 0.000 2.489 173 H HA 0.112 4.662 4.556 -0.011 0.000 0.293 173 H C 2.425 177.817 175.328 0.106 0.000 1.066 173 H CA 0.271 56.300 56.048 -0.031 0.000 1.305 173 H CB 0.050 29.704 29.762 -0.180 0.000 1.386 173 H HN 0.268 nan 8.280 nan 0.000 0.551 174 L N 0.241 121.569 121.223 0.174 0.000 2.341 174 L HA -0.111 4.222 4.340 -0.011 0.000 0.214 174 L C 1.785 178.832 176.870 0.295 0.000 1.115 174 L CA -0.082 54.921 54.840 0.271 0.000 0.820 174 L CB -0.066 42.082 42.059 0.147 0.000 0.944 174 L HN 0.343 nan 8.230 nan 0.000 0.452 175 I N 0.790 121.431 120.570 0.118 0.000 2.087 175 I HA -0.241 3.922 4.170 -0.011 0.000 0.240 175 I C 0.035 176.307 176.117 0.258 0.000 1.054 175 I CA 2.151 63.500 61.300 0.081 0.000 1.311 175 I CB -2.654 35.194 38.000 -0.254 0.000 1.024 175 I HN 0.184 nan 8.210 nan 0.000 0.402 176 P HA -0.160 nan 4.420 nan 0.000 0.215 176 P C 1.974 179.386 177.300 0.187 0.000 1.153 176 P CA 1.573 64.790 63.100 0.195 0.000 0.853 176 P CB -0.140 31.483 31.700 -0.128 0.000 0.788 177 F N -1.073 119.069 119.950 0.320 0.000 2.113 177 F HA -0.106 4.413 4.527 -0.012 0.000 0.297 177 F C 2.338 178.368 175.800 0.384 0.000 1.103 177 F CA 1.072 59.310 58.000 0.397 0.000 1.248 177 F CB -1.410 37.805 39.000 0.359 0.000 0.999 177 F HN -0.189 nan 8.300 nan 0.000 0.475 178 I N -1.112 119.775 120.570 0.528 0.000 2.194 178 I HA -0.358 3.806 4.170 -0.011 0.000 0.246 178 I C 2.381 178.714 176.117 0.361 0.000 1.093 178 I CA 1.417 62.966 61.300 0.415 0.000 1.355 178 I CB -0.457 37.864 38.000 0.535 0.000 1.046 178 I HN 0.067 nan 8.210 nan 0.000 0.413 179 F N 1.334 121.440 119.950 0.261 0.000 2.206 179 F HA -0.176 4.346 4.527 -0.009 0.000 0.298 179 F C 2.557 178.406 175.800 0.081 0.000 1.090 179 F CA 1.737 59.738 58.000 0.002 0.000 1.323 179 F CB -0.643 38.275 39.000 -0.137 0.000 1.028 179 F HN -0.051 nan 8.300 nan 0.000 0.492 180 T N 0.664 115.328 114.554 0.184 0.000 2.746 180 T HA -0.183 4.160 4.350 -0.011 0.000 0.267 180 T C 2.098 176.952 174.700 0.256 0.000 1.039 180 T CA 1.257 63.442 62.100 0.141 0.000 1.142 180 T CB -0.255 68.777 68.868 0.273 0.000 0.866 180 T HN 0.037 nan 8.240 nan 0.000 0.444 181 K N 0.386 120.994 120.400 0.347 0.000 2.001 181 K HA -0.178 4.136 4.320 -0.011 0.000 0.214 181 K C 2.067 178.727 176.600 0.100 0.000 1.050 181 K CA 1.665 58.015 56.287 0.104 0.000 0.934 181 K CB -0.781 31.574 32.500 -0.241 0.000 0.718 181 K HN 0.504 nan 8.250 nan 0.000 0.443 182 W N 1.828 123.069 121.300 -0.098 0.000 2.302 182 W HA -0.245 4.411 4.660 -0.008 0.000 0.320 182 W C 2.019 178.454 176.519 -0.142 0.000 1.241 182 W CA 2.149 59.425 57.345 -0.116 0.000 1.264 182 W CB -0.670 28.696 29.460 -0.156 0.000 1.154 182 W HN 0.103 nan 8.180 nan 0.000 0.483 183 L N 0.158 121.254 121.223 -0.211 0.000 2.043 183 L HA -0.322 4.011 4.340 -0.011 0.000 0.212 183 L C 2.785 179.574 176.870 -0.135 0.000 1.075 183 L CA 2.130 56.799 54.840 -0.285 0.000 0.752 183 L CB -1.195 40.726 42.059 -0.230 0.000 0.891 183 L HN 0.196 nan 8.230 nan 0.000 0.432 184 Q N -0.138 119.637 119.800 -0.041 0.000 2.124 184 Q HA -0.226 4.107 4.340 -0.011 0.000 0.202 184 Q C 1.629 177.595 176.000 -0.056 0.000 0.977 184 Q CA 1.862 57.673 55.803 0.014 0.000 0.850 184 Q CB 0.124 28.953 28.738 0.152 0.000 0.901 184 Q HN 0.508 nan 8.270 nan 0.000 0.429 185 D N -0.295 120.029 120.400 -0.127 0.000 2.085 185 D HA -0.118 4.515 4.640 -0.011 0.000 0.199 185 D C 1.933 178.072 176.300 -0.268 0.000 0.981 185 D CA 0.969 54.876 54.000 -0.154 0.000 0.834 185 D CB -0.439 40.281 40.800 -0.134 0.000 0.992 185 D HN 0.093 nan 8.370 nan 0.000 0.457 186 V N 0.143 119.733 119.914 -0.540 0.000 2.688 186 V HA -0.203 3.910 4.120 -0.011 0.000 0.256 186 V C 1.486 177.195 176.094 -0.641 0.000 1.084 186 V CA 1.369 63.236 62.300 -0.721 0.000 1.103 186 V CB -0.318 30.652 31.823 -1.422 0.000 0.688 186 V HN 0.086 nan 8.190 nan 0.000 0.480 187 F N -1.112 118.597 119.950 -0.403 0.000 2.727 187 F HA 0.339 4.859 4.527 -0.012 0.000 0.302 187 F C 1.140 176.827 175.800 -0.187 0.000 1.107 187 F CA 0.005 57.796 58.000 -0.348 0.000 1.277 187 F CB -0.030 38.686 39.000 -0.474 0.000 1.079 187 F HN 0.235 nan 8.300 nan 0.000 0.594 188 N N 1.139 119.834 118.700 -0.008 0.000 2.641 188 N HA -0.163 4.570 4.740 -0.011 0.000 0.267 188 N C -1.133 174.356 175.510 -0.036 0.000 1.087 188 N CA 0.778 53.820 53.050 -0.014 0.000 0.731 188 N CB -0.875 37.615 38.487 0.005 0.000 0.886 188 N HN 0.170 nan 8.380 nan 0.000 0.547 189 V N -1.334 118.526 119.914 -0.090 0.000 3.040 189 V HA 0.894 5.008 4.120 -0.011 0.000 0.312 189 V C -2.281 173.793 176.094 -0.034 0.000 1.115 189 V CA -1.847 60.363 62.300 -0.149 0.000 0.998 189 V CB 2.259 33.789 31.823 -0.488 0.000 1.042 189 V HN 0.173 nan 8.190 nan 0.000 0.433 190 P HA 0.500 nan 4.420 nan 0.000 0.274 190 P C -1.145 176.257 177.300 0.171 0.000 1.237 190 P CA -0.197 62.953 63.100 0.083 0.000 0.793 190 P CB 1.745 33.487 31.700 0.071 0.000 0.977 191 L N 2.163 123.472 121.223 0.143 0.000 2.455 191 L HA 0.541 4.875 4.340 -0.011 0.000 0.264 191 L C -1.226 175.716 176.870 0.120 0.000 0.968 191 L CA -0.958 53.977 54.840 0.159 0.000 0.827 191 L CB 2.207 44.318 42.059 0.087 0.000 1.317 191 L HN 0.269 nan 8.230 nan 0.000 0.407 192 V N 2.272 122.280 119.914 0.157 0.000 2.628 192 V HA 0.699 4.812 4.120 -0.011 0.000 0.306 192 V C -0.414 175.784 176.094 0.173 0.000 1.045 192 V CA -0.540 61.809 62.300 0.082 0.000 0.905 192 V CB 1.668 33.396 31.823 -0.158 0.000 0.997 192 V HN 0.723 nan 8.190 nan 0.000 0.436 193 I N 3.752 124.344 120.570 0.037 0.000 2.439 193 I HA 0.448 4.611 4.170 -0.011 0.000 0.285 193 I C 0.007 175.906 176.117 -0.363 0.000 1.021 193 I CA -0.255 61.021 61.300 -0.040 0.000 1.091 193 I CB 1.851 39.775 38.000 -0.128 0.000 1.242 193 I HN 0.896 nan 8.210 nan 0.000 0.439 197 D N 1.712 122.183 120.400 0.118 0.000 2.178 197 D HA -0.169 4.465 4.640 -0.011 0.000 0.202 197 D C 1.411 177.819 176.300 0.181 0.000 0.974 197 D CA 1.677 55.756 54.000 0.132 0.000 0.841 197 D CB -0.169 40.722 40.800 0.151 0.000 0.953 197 D HN 0.597 nan 8.370 nan 0.000 0.478 198 D N 1.179 121.708 120.400 0.215 0.000 2.144 198 D HA -0.244 4.389 4.640 -0.011 0.000 0.199 198 D C 1.899 178.320 176.300 0.203 0.000 0.984 198 D CA 1.200 55.352 54.000 0.253 0.000 0.834 198 D CB -0.752 40.234 40.800 0.310 0.000 0.955 198 D HN 0.524 nan 8.370 nan 0.000 0.465 199 E N 0.759 120.955 120.200 -0.006 0.000 2.031 199 E HA -0.255 4.088 4.350 -0.011 0.000 0.193 199 E C 1.782 178.417 176.600 0.060 0.000 0.994 199 E CA 1.110 57.292 56.400 -0.363 0.000 0.800 199 E CB 0.092 29.251 29.700 -0.902 0.000 0.752 199 E HN -0.055 nan 8.360 nan 0.000 0.447 200 K N 0.228 120.673 120.400 0.075 0.000 2.009 200 K HA -0.206 4.107 4.320 -0.011 0.000 0.210 200 K C 1.971 178.687 176.600 0.192 0.000 1.049 200 K CA 1.658 58.030 56.287 0.142 0.000 0.929 200 K CB -1.045 31.522 32.500 0.111 0.000 0.714 200 K HN 0.293 nan 8.250 nan 0.000 0.440 201 Y N 0.934 121.292 120.300 0.097 0.000 2.151 201 Y HA -0.243 4.300 4.550 -0.011 0.000 0.284 201 Y C 1.607 177.552 175.900 0.075 0.000 1.166 201 Y CA 1.721 59.871 58.100 0.084 0.000 1.163 201 Y CB -0.237 38.271 38.460 0.079 0.000 0.974 201 Y HN 0.001 nan 8.280 nan 0.000 0.511 202 L N -1.792 119.460 121.223 0.048 0.000 2.027 202 L HA -0.228 4.105 4.340 -0.011 0.000 0.206 202 L C 2.507 179.272 176.870 -0.175 0.000 1.074 202 L CA 1.235 56.002 54.840 -0.123 0.000 0.745 202 L CB -0.718 41.330 42.059 -0.017 0.000 0.898 202 L HN 0.375 nan 8.230 nan 0.000 0.433 203 W N 0.337 121.568 121.300 -0.115 0.000 2.494 203 W HA -0.026 4.627 4.660 -0.011 0.000 0.286 203 W C 1.590 178.072 176.519 -0.062 0.000 1.218 203 W CA 0.198 57.500 57.345 -0.070 0.000 1.313 203 W CB 0.179 29.646 29.460 0.012 0.000 1.105 203 W HN 0.012 nan 8.180 nan 0.000 0.561 204 K N 0.394 120.888 120.400 0.158 0.000 2.646 204 K HA 0.071 4.384 4.320 -0.011 0.000 0.270 204 K C -0.598 175.988 176.600 -0.022 0.000 1.026 204 K CA -0.058 56.278 56.287 0.082 0.000 1.043 204 K CB 0.107 32.667 32.500 0.101 0.000 1.383 204 K HN -0.351 nan 8.250 nan 0.000 0.513 205 D N 0.532 120.929 120.400 -0.005 0.000 2.404 205 D HA 0.394 5.027 4.640 -0.011 0.000 0.267 205 D C -1.525 174.781 176.300 0.011 0.000 1.194 205 D CA -0.381 53.598 54.000 -0.036 0.000 0.910 205 D CB -0.272 40.514 40.800 -0.023 0.000 1.090 205 D HN 0.251 nan 8.370 nan 0.000 0.511 206 L N 0.393 121.636 121.223 0.034 0.000 2.510 206 L HA 0.638 4.971 4.340 -0.011 0.000 0.252 206 L C 0.448 177.455 176.870 0.228 0.000 1.091 206 L CA -1.187 53.721 54.840 0.113 0.000 0.888 206 L CB 0.954 43.091 42.059 0.130 0.000 1.507 206 L HN 0.176 nan 8.230 nan 0.000 0.407 207 T N -2.111 112.570 114.554 0.211 0.000 2.922 207 T HA 0.496 4.839 4.350 -0.011 0.000 0.285 207 T C 1.155 175.974 174.700 0.198 0.000 1.005 207 T CA -0.642 61.595 62.100 0.230 0.000 1.061 207 T CB 0.677 69.619 68.868 0.122 0.000 1.007 207 T HN 0.544 nan 8.240 nan 0.000 0.502 208 L N 0.842 122.074 121.223 0.015 0.000 2.089 208 L HA -0.173 4.160 4.340 -0.011 0.000 0.213 208 L C 2.210 179.104 176.870 0.040 0.000 1.079 208 L CA 1.759 56.519 54.840 -0.134 0.000 0.758 208 L CB -0.600 41.272 42.059 -0.311 0.000 0.891 208 L HN 0.772 nan 8.230 nan 0.000 0.433 209 D N -0.932 119.503 120.400 0.058 0.000 2.117 209 D HA -0.184 4.449 4.640 -0.011 0.000 0.198 209 D C 2.327 178.714 176.300 0.144 0.000 0.982 209 D CA 0.944 55.011 54.000 0.111 0.000 0.828 209 D CB 0.028 40.874 40.800 0.076 0.000 0.967 209 D HN 0.360 nan 8.370 nan 0.000 0.464 210 Q N 0.277 120.146 119.800 0.115 0.000 2.050 210 Q HA -0.100 4.233 4.340 -0.011 0.000 0.202 210 Q C 2.316 178.377 176.000 0.102 0.000 0.980 210 Q CA 1.314 57.174 55.803 0.096 0.000 0.840 210 Q CB -0.199 28.594 28.738 0.090 0.000 0.898 210 Q HN 0.253 nan 8.270 nan 0.000 0.424 211 A N 0.645 123.551 122.820 0.143 0.000 1.892 211 A HA -0.257 4.056 4.320 -0.011 0.000 0.218 211 A C 1.975 179.636 177.584 0.130 0.000 1.188 211 A CA 1.709 53.834 52.037 0.148 0.000 0.631 211 A CB -0.971 18.155 19.000 0.210 0.000 0.822 211 A HN 0.526 nan 8.150 nan 0.000 0.447 212 Y N 0.762 121.084 120.300 0.036 0.000 2.200 212 Y HA -0.012 4.532 4.550 -0.012 0.000 0.290 212 Y C 2.468 178.378 175.900 0.017 0.000 1.137 212 Y CA 1.316 59.430 58.100 0.024 0.000 1.163 212 Y CB -0.873 37.597 38.460 0.016 0.000 0.988 212 Y HN 0.213 nan 8.280 nan 0.000 0.518 213 G N -0.104 108.659 108.800 -0.062 0.000 2.440 213 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.218 213 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.218 213 G C 1.337 176.141 174.900 -0.160 0.000 1.154 213 G CA 1.187 46.203 45.100 -0.140 0.000 0.767 213 G HN 0.390 nan 8.290 nan 0.000 0.552 214 D N 0.942 121.290 120.400 -0.087 0.000 2.144 214 D HA -0.028 4.606 4.640 -0.011 0.000 0.199 214 D C 2.776 179.000 176.300 -0.127 0.000 0.984 214 D CA 1.138 55.092 54.000 -0.076 0.000 0.834 214 D CB -0.404 40.381 40.800 -0.024 0.000 0.955 214 D HN 0.318 nan 8.370 nan 0.000 0.465 215 A N 0.538 123.253 122.820 -0.175 0.000 1.845 215 A HA -0.148 4.165 4.320 -0.011 0.000 0.215 215 A C 2.466 179.896 177.584 -0.258 0.000 1.195 215 A CA 1.429 53.343 52.037 -0.204 0.000 0.616 215 A CB -0.833 18.043 19.000 -0.207 0.000 0.832 215 A HN 0.152 nan 8.150 nan 0.000 0.443 216 V N 0.178 119.862 119.914 -0.383 0.000 2.720 216 V HA -0.168 3.946 4.120 -0.011 0.000 0.256 216 V C 2.492 178.472 176.094 -0.189 0.000 1.082 216 V CA 1.987 64.106 62.300 -0.302 0.000 1.101 216 V CB -0.695 30.910 31.823 -0.362 0.000 0.693 216 V HN 0.477 nan 8.190 nan 0.000 0.479 217 E N 0.282 120.383 120.200 -0.165 0.000 2.060 217 E HA -0.085 4.259 4.350 -0.011 0.000 0.189 217 E C 2.067 178.599 176.600 -0.114 0.000 0.974 217 E CA 0.800 57.131 56.400 -0.114 0.000 0.808 217 E CB -0.346 29.302 29.700 -0.087 0.000 0.768 217 E HN 0.670 nan 8.360 nan 0.000 0.453 218 N N 0.213 118.838 118.700 -0.125 0.000 2.364 218 N HA -0.121 4.612 4.740 -0.011 0.000 0.183 218 N C 1.647 177.052 175.510 -0.174 0.000 1.022 218 N CA 0.617 53.588 53.050 -0.131 0.000 0.883 218 N CB 0.110 38.517 38.487 -0.132 0.000 0.965 218 N HN 0.071 nan 8.380 nan 0.000 0.438 219 A N 1.438 124.146 122.820 -0.187 0.000 1.908 219 A HA -0.195 4.118 4.320 -0.011 0.000 0.218 219 A C 1.994 179.438 177.584 -0.235 0.000 1.181 219 A CA 1.306 53.209 52.037 -0.224 0.000 0.627 219 A CB -0.282 18.599 19.000 -0.198 0.000 0.818 219 A HN 0.252 nan 8.150 nan 0.000 0.445 220 K N -0.171 120.121 120.400 -0.179 0.000 2.032 220 K HA -0.168 4.145 4.320 -0.011 0.000 0.209 220 K C 1.525 178.029 176.600 -0.160 0.000 1.048 220 K CA 1.533 57.720 56.287 -0.167 0.000 0.927 220 K CB -0.332 32.097 32.500 -0.119 0.000 0.712 220 K HN 0.468 nan 8.250 nan 0.000 0.441 221 D N 0.749 121.086 120.400 -0.105 0.000 2.218 221 D HA -0.121 4.512 4.640 -0.011 0.000 0.204 221 D C 1.906 178.180 176.300 -0.043 0.000 0.976 221 D CA 1.075 55.082 54.000 0.010 0.000 0.853 221 D CB 0.010 40.848 40.800 0.063 0.000 0.939 221 D HN 0.249 nan 8.370 nan 0.000 0.481 222 I N 0.520 120.963 120.570 -0.212 0.000 2.400 222 I HA -0.132 4.031 4.170 -0.011 0.000 0.248 222 I C 2.358 178.437 176.117 -0.063 0.000 1.109 222 I CA 0.420 61.546 61.300 -0.289 0.000 1.425 222 I CB 0.054 37.738 38.000 -0.528 0.000 1.094 222 I HN -0.112 nan 8.210 nan 0.000 0.425 223 I N 1.035 121.470 120.570 -0.226 0.000 2.394 223 I HA -0.228 3.936 4.170 -0.011 0.000 0.251 223 I C 2.622 178.654 176.117 -0.141 0.000 1.136 223 I CA 1.016 62.126 61.300 -0.317 0.000 1.425 223 I CB -0.366 37.235 38.000 -0.664 0.000 1.079 223 I HN 0.152 nan 8.210 nan 0.000 0.425 224 A N -0.445 122.290 122.820 -0.142 0.000 2.178 224 A HA -0.180 4.133 4.320 -0.011 0.000 0.218 224 A C 2.124 179.660 177.584 -0.079 0.000 1.157 224 A CA 1.077 53.019 52.037 -0.158 0.000 0.689 224 A CB -0.988 17.801 19.000 -0.353 0.000 0.787 224 A HN 0.571 nan 8.150 nan 0.000 0.465 225 C N -0.695 118.576 119.300 -0.048 0.000 2.576 225 C HA 0.405 4.858 4.460 -0.011 0.000 0.267 225 C C 1.752 176.561 174.990 -0.303 0.000 1.364 225 C CA 0.182 59.131 59.018 -0.116 0.000 1.723 225 C CB -1.638 26.029 27.740 -0.120 0.000 1.778 225 C HN 1.077 nan 8.230 nan 0.000 0.572 226 G N 0.859 109.538 108.800 -0.203 0.000 2.326 226 G HA2 -0.240 3.713 3.960 -0.011 0.000 0.286 226 G HA3 -0.240 3.713 3.960 -0.011 0.000 0.286 226 G C -0.303 174.489 174.900 -0.180 0.000 1.096 226 G CA -0.505 44.511 45.100 -0.140 0.000 1.003 226 G HN 0.406 nan 8.290 nan 0.000 0.503 227 F N 0.197 120.219 119.950 0.121 0.000 2.389 227 F HA 0.429 4.948 4.527 -0.013 0.000 0.337 227 F C 0.919 176.868 175.800 0.247 0.000 1.112 227 F CA -0.726 57.381 58.000 0.179 0.000 1.192 227 F CB 0.928 40.050 39.000 0.202 0.000 1.185 227 F HN 0.147 nan 8.300 nan 0.000 0.552 228 D N 2.770 123.378 120.400 0.347 0.000 2.358 228 D HA -0.001 4.632 4.640 -0.011 0.000 0.258 228 D C 1.024 177.406 176.300 0.136 0.000 1.223 228 D CA 0.308 54.424 54.000 0.193 0.000 0.886 228 D CB 0.535 41.399 40.800 0.106 0.000 1.120 228 D HN 0.608 nan 8.370 nan 0.000 0.482 229 I N 3.544 124.091 120.570 -0.038 0.000 3.010 229 I HA -0.214 3.949 4.170 -0.011 0.000 0.271 229 I C 0.852 176.774 176.117 -0.324 0.000 1.293 229 I CA 0.768 61.752 61.300 -0.527 0.000 1.452 229 I CB -0.032 37.575 38.000 -0.655 0.000 1.082 229 I HN 0.396 nan 8.210 nan 0.000 0.484 230 N N 0.221 118.834 118.700 -0.145 0.000 2.373 230 N HA 0.023 4.756 4.740 -0.011 0.000 0.181 230 N C 0.575 176.032 175.510 -0.089 0.000 1.082 230 N CA 0.325 53.304 53.050 -0.119 0.000 0.885 230 N CB 0.378 38.816 38.487 -0.081 0.000 0.977 230 N HN 0.236 nan 8.380 nan 0.000 0.462 231 K N -0.094 120.283 120.400 -0.038 0.000 2.536 231 K HA 0.207 4.521 4.320 -0.011 0.000 0.203 231 K C -0.646 175.976 176.600 0.037 0.000 1.063 231 K CA 0.046 56.325 56.287 -0.012 0.000 1.063 231 K CB 1.469 33.979 32.500 0.016 0.000 0.843 231 K HN -0.113 nan 8.250 nan 0.000 0.521 232 T N 1.557 116.143 114.554 0.052 0.000 2.847 232 T HA 0.317 4.661 4.350 -0.011 0.000 0.291 232 T C -1.636 173.189 174.700 0.208 0.000 0.998 232 T CA -0.498 61.687 62.100 0.142 0.000 0.967 232 T CB 0.740 69.788 68.868 0.301 0.000 0.954 232 T HN 0.055 nan 8.240 nan 0.000 0.441 233 F N 5.062 124.995 119.950 -0.029 0.000 2.402 233 F HA 0.646 5.166 4.527 -0.011 0.000 0.355 233 F C -0.995 174.839 175.800 0.057 0.000 1.123 233 F CA -2.042 55.937 58.000 -0.035 0.000 1.021 233 F CB 0.416 39.297 39.000 -0.199 0.000 1.160 233 F HN 0.443 nan 8.300 nan 0.000 0.451 234 I N 8.921 129.406 120.570 -0.142 0.000 2.359 234 I HA 0.266 4.429 4.170 -0.011 0.000 0.284 234 I C -0.773 175.046 176.117 -0.496 0.000 1.018 234 I CA -0.668 60.450 61.300 -0.305 0.000 1.173 234 I CB 0.531 38.451 38.000 -0.134 0.000 1.326 234 I HN 0.482 nan 8.210 nan 0.000 0.462 235 F N 3.795 123.263 119.950 -0.802 0.000 2.523 235 F HA 0.760 5.280 4.527 -0.012 0.000 0.329 235 F C 0.037 175.730 175.800 -0.178 0.000 1.061 235 F CA -1.031 56.607 58.000 -0.602 0.000 0.967 235 F CB 1.461 39.909 39.000 -0.920 0.000 1.218 235 F HN 0.265 nan 8.300 nan 0.000 0.480 236 S N 1.145 116.922 115.700 0.129 0.000 2.437 236 S HA 0.254 4.717 4.470 -0.011 0.000 0.305 236 S C 0.339 175.124 174.600 0.307 0.000 1.109 236 S CA -0.650 57.642 58.200 0.153 0.000 1.099 236 S CB 0.715 64.107 63.200 0.320 0.000 1.004 236 S HN 0.739 nan 8.310 nan 0.000 0.475 237 D N 4.093 124.659 120.400 0.277 0.000 2.103 237 D HA -0.138 4.495 4.640 -0.011 0.000 0.190 237 D C 1.954 178.413 176.300 0.266 0.000 0.997 237 D CA 1.515 55.730 54.000 0.359 0.000 0.833 237 D CB -0.285 40.761 40.800 0.410 0.000 0.961 237 D HN 0.600 nan 8.370 nan 0.000 0.447 238 L N 0.704 122.061 121.223 0.223 0.000 2.089 238 L HA -0.216 4.118 4.340 -0.011 0.000 0.213 238 L C 2.259 179.171 176.870 0.071 0.000 1.079 238 L CA 1.332 56.247 54.840 0.126 0.000 0.758 238 L CB -0.317 41.798 42.059 0.093 0.000 0.891 238 L HN 0.085 nan 8.230 nan 0.000 0.433 239 D N -1.412 119.066 120.400 0.130 0.000 2.146 239 D HA -0.138 4.495 4.640 -0.011 0.000 0.209 239 D C 0.929 177.330 176.300 0.168 0.000 0.973 239 D CA 0.285 54.343 54.000 0.097 0.000 0.860 239 D CB 0.182 41.094 40.800 0.186 0.000 1.015 239 D HN 0.020 nan 8.370 nan 0.000 0.465 245 S N 2.768 118.441 115.700 -0.045 0.000 2.710 245 S HA 0.341 4.804 4.470 -0.011 0.000 0.224 245 S C 1.178 175.789 174.600 0.017 0.000 0.948 245 S CA 0.551 58.751 58.200 -0.000 0.000 0.949 245 S CB 0.116 63.320 63.200 0.007 0.000 0.778 245 S HN 1.167 nan 8.310 nan 0.000 0.498 246 G N -0.210 108.597 108.800 0.011 0.000 2.599 246 G HA2 0.214 4.167 3.960 -0.011 0.000 0.196 246 G HA3 0.214 4.167 3.960 -0.011 0.000 0.196 246 G C 0.610 175.520 174.900 0.016 0.000 1.148 246 G CA -0.213 44.897 45.100 0.016 0.000 0.809 246 G HN 0.377 nan 8.290 nan 0.000 0.764 247 F N 1.163 121.005 119.950 -0.180 0.000 1.997 247 F HA -0.041 4.480 4.527 -0.011 0.000 0.296 247 F C 2.360 178.134 175.800 -0.042 0.000 1.160 247 F CA 1.866 59.760 58.000 -0.176 0.000 1.176 247 F CB -0.464 38.369 39.000 -0.277 0.000 0.964 247 F HN 0.134 nan 8.300 nan 0.000 0.484 248 Y N 1.170 121.525 120.300 0.092 0.000 2.193 248 Y HA -0.278 4.265 4.550 -0.012 0.000 0.285 248 Y C 2.487 178.377 175.900 -0.017 0.000 1.166 248 Y CA 2.195 60.312 58.100 0.029 0.000 1.181 248 Y CB -0.664 37.827 38.460 0.053 0.000 0.976 248 Y HN 0.088 nan 8.280 nan 0.000 0.520 249 K N -0.195 120.142 120.400 -0.106 0.000 2.103 249 K HA -0.211 4.103 4.320 -0.011 0.000 0.207 249 K C 1.747 178.230 176.600 -0.195 0.000 1.048 249 K CA 1.514 57.698 56.287 -0.171 0.000 0.930 249 K CB -0.141 32.340 32.500 -0.032 0.000 0.716 249 K HN 0.363 nan 8.250 nan 0.000 0.444 250 N N 0.104 118.713 118.700 -0.152 0.000 2.300 250 N HA -0.088 4.645 4.740 -0.011 0.000 0.179 250 N C 1.732 177.152 175.510 -0.150 0.000 1.016 250 N CA 0.553 53.547 53.050 -0.093 0.000 0.876 250 N CB -0.021 38.453 38.487 -0.020 0.000 0.979 250 N HN -0.055 nan 8.380 nan 0.000 0.432 251 V N 0.985 120.739 119.914 -0.266 0.000 2.255 251 V HA -0.206 3.907 4.120 -0.011 0.000 0.247 251 V C 2.429 178.403 176.094 -0.200 0.000 1.051 251 V CA 1.306 63.471 62.300 -0.224 0.000 1.018 251 V CB -0.520 31.189 31.823 -0.189 0.000 0.641 251 V HN 0.038 nan 8.190 nan 0.000 0.445 252 V N -0.238 119.454 119.914 -0.371 0.000 2.255 252 V HA -0.335 3.778 4.120 -0.011 0.000 0.247 252 V C 2.430 178.455 176.094 -0.116 0.000 1.051 252 V CA 2.284 64.416 62.300 -0.281 0.000 1.018 252 V CB -0.841 30.736 31.823 -0.409 0.000 0.641 252 V HN 0.539 nan 8.190 nan 0.000 0.445 253 K N -0.355 119.972 120.400 -0.122 0.000 2.074 253 K HA -0.179 4.134 4.320 -0.011 0.000 0.209 253 K C 2.049 178.632 176.600 -0.028 0.000 1.048 253 K CA 1.833 58.070 56.287 -0.084 0.000 0.926 253 K CB -0.372 32.022 32.500 -0.177 0.000 0.713 253 K HN 0.428 nan 8.250 nan 0.000 0.444 254 I N 1.207 121.764 120.570 -0.022 0.000 2.233 254 I HA -0.264 3.900 4.170 -0.011 0.000 0.243 254 I C 2.338 178.524 176.117 0.114 0.000 1.093 254 I CA 1.196 62.526 61.300 0.050 0.000 1.380 254 I CB -0.239 37.815 38.000 0.089 0.000 1.067 254 I HN 0.200 nan 8.210 nan 0.000 0.413 255 Q N 0.549 120.392 119.800 0.071 0.000 2.297 255 Q HA -0.260 4.073 4.340 -0.011 0.000 0.208 255 Q C 2.009 178.072 176.000 0.105 0.000 0.981 255 Q CA 1.200 57.055 55.803 0.087 0.000 0.876 255 Q CB -0.167 28.603 28.738 0.053 0.000 0.921 255 Q HN 0.425 nan 8.270 nan 0.000 0.446 256 K N -0.033 120.452 120.400 0.143 0.000 2.365 256 K HA -0.076 4.237 4.320 -0.011 0.000 0.197 256 K C 0.210 176.801 176.600 -0.017 0.000 1.042 256 K CA 0.620 56.957 56.287 0.084 0.000 0.987 256 K CB 0.345 32.892 32.500 0.079 0.000 0.779 256 K HN 0.237 nan 8.250 nan 0.000 0.484 257 H N -0.773 118.306 119.070 0.015 0.000 2.475 257 H HA 0.262 4.811 4.556 -0.011 0.000 0.276 257 H C -1.333 174.026 175.328 0.051 0.000 1.126 257 H CA -0.300 55.762 56.048 0.023 0.000 1.023 257 H CB 0.883 30.647 29.762 0.004 0.000 1.669 257 H HN -0.181 nan 8.280 nan 0.000 0.573 258 V N 1.698 121.704 119.914 0.154 0.000 2.488 258 V HA 0.237 4.350 4.120 -0.011 0.000 0.293 258 V C 0.275 176.452 176.094 0.139 0.000 1.027 258 V CA -0.938 61.450 62.300 0.148 0.000 0.862 258 V CB 1.740 33.665 31.823 0.169 0.000 1.008 258 V HN 0.486 nan 8.190 nan 0.000 0.428 259 T N 0.923 115.552 114.554 0.125 0.000 2.816 259 T HA 0.377 4.720 4.350 -0.011 0.000 0.282 259 T C 0.904 175.721 174.700 0.195 0.000 0.993 259 T CA -0.148 62.040 62.100 0.147 0.000 0.994 259 T CB 0.991 69.928 68.868 0.117 0.000 1.025 259 T HN 0.381 nan 8.240 nan 0.000 0.529 260 F N 1.542 121.556 119.950 0.107 0.000 2.186 260 F HA -0.013 4.507 4.527 -0.011 0.000 0.299 260 F C 2.098 177.984 175.800 0.144 0.000 1.090 260 F CA 1.339 59.422 58.000 0.137 0.000 1.307 260 F CB -0.620 38.443 39.000 0.104 0.000 1.019 260 F HN 0.514 nan 8.300 nan 0.000 0.489 261 N N 0.761 119.517 118.700 0.094 0.000 2.043 261 N HA -0.230 4.503 4.740 -0.011 0.000 0.193 261 N C 1.847 177.316 175.510 -0.068 0.000 1.037 261 N CA 1.932 54.983 53.050 0.000 0.000 0.851 261 N CB -0.752 37.778 38.487 0.071 0.000 1.027 261 N HN 0.506 nan 8.380 nan 0.000 0.422 262 Q N 0.292 120.090 119.800 -0.003 0.000 2.062 262 Q HA -0.155 4.179 4.340 -0.011 0.000 0.209 262 Q C 2.219 178.216 176.000 -0.005 0.000 0.996 262 Q CA 2.215 58.019 55.803 0.003 0.000 0.859 262 Q CB -0.385 28.386 28.738 0.055 0.000 0.920 262 Q HN 0.451 nan 8.270 nan 0.000 0.415 263 V N -1.130 118.817 119.914 0.056 0.000 2.515 263 V HA -0.211 3.902 4.120 -0.011 0.000 0.250 263 V C 2.164 178.257 176.094 -0.000 0.000 1.058 263 V CA 2.028 64.459 62.300 0.218 0.000 1.064 263 V CB -0.642 31.436 31.823 0.425 0.000 0.675 263 V HN 0.220 nan 8.190 nan 0.000 0.461 264 K N 1.409 121.656 120.400 -0.256 0.000 2.026 264 K HA -0.033 4.281 4.320 -0.011 0.000 0.208 264 K C 2.236 178.737 176.600 -0.166 0.000 1.048 264 K CA 1.819 57.932 56.287 -0.290 0.000 0.929 264 K CB -0.917 31.329 32.500 -0.422 0.000 0.713 264 K HN 0.524 nan 8.250 nan 0.000 0.439 265 G N 1.177 109.894 108.800 -0.139 0.000 2.421 265 G HA2 -0.222 3.731 3.960 -0.011 0.000 0.216 265 G HA3 -0.222 3.731 3.960 -0.011 0.000 0.216 265 G C 1.502 176.290 174.900 -0.187 0.000 1.171 265 G CA 1.111 46.140 45.100 -0.119 0.000 0.775 265 G HN 0.286 nan 8.290 nan 0.000 0.543 266 I N -0.857 119.548 120.570 -0.276 0.000 2.233 266 I HA 0.014 4.177 4.170 -0.011 0.000 0.243 266 I C 1.997 177.648 176.117 -0.777 0.000 1.093 266 I CA 0.972 61.923 61.300 -0.582 0.000 1.380 266 I CB -0.106 37.383 38.000 -0.852 0.000 1.067 266 I HN 0.125 nan 8.210 nan 0.000 0.413 267 F N -0.069 119.656 119.950 -0.375 0.000 2.720 267 F HA 0.378 4.898 4.527 -0.012 0.000 0.301 267 F C 1.586 177.130 175.800 -0.427 0.000 1.103 267 F CA 0.332 58.080 58.000 -0.420 0.000 1.291 267 F CB 0.268 38.771 39.000 -0.829 0.000 1.086 267 F HN 0.099 nan 8.300 nan 0.000 0.592 268 G N 0.714 109.372 108.800 -0.237 0.000 2.149 268 G HA2 -0.275 3.678 3.960 -0.011 0.000 0.235 268 G HA3 -0.275 3.678 3.960 -0.011 0.000 0.235 268 G C -0.002 174.872 174.900 -0.043 0.000 1.018 268 G CA -0.570 44.467 45.100 -0.105 0.000 0.728 268 G HN 0.086 nan 8.290 nan 0.000 0.508 269 F N 1.117 121.109 119.950 0.070 0.000 2.440 269 F HA 0.645 5.165 4.527 -0.011 0.000 0.323 269 F C 1.308 177.152 175.800 0.073 0.000 1.192 269 F CA -0.002 58.031 58.000 0.055 0.000 1.252 269 F CB 0.875 39.919 39.000 0.073 0.000 1.214 269 F HN 0.319 nan 8.300 nan 0.000 0.578 270 T N -3.058 111.719 114.554 0.371 0.000 2.906 270 T HA 0.328 4.671 4.350 -0.011 0.000 0.295 270 T C 0.206 175.130 174.700 0.373 0.000 1.075 270 T CA -0.819 61.483 62.100 0.335 0.000 1.005 270 T CB 1.537 70.511 68.868 0.176 0.000 1.136 270 T HN 0.367 nan 8.240 nan 0.000 0.498 271 D N 1.200 121.783 120.400 0.306 0.000 2.276 271 D HA -0.166 4.467 4.640 -0.011 0.000 0.200 271 D C 1.985 178.291 176.300 0.011 0.000 1.004 271 D CA 2.215 56.254 54.000 0.066 0.000 0.898 271 D CB -0.190 40.620 40.800 0.016 0.000 0.906 271 D HN 0.698 nan 8.370 nan 0.000 0.457 272 S N -0.584 115.142 115.700 0.042 0.000 2.603 272 S HA 0.006 4.469 4.470 -0.011 0.000 0.220 272 S C 0.537 175.118 174.600 -0.032 0.000 0.967 272 S CA -0.228 57.969 58.200 -0.005 0.000 0.920 272 S CB 0.253 63.450 63.200 -0.003 0.000 0.773 272 S HN 0.050 nan 8.310 nan 0.000 0.529 273 D N 2.412 122.805 120.400 -0.011 0.000 2.357 273 D HA 0.224 4.858 4.640 -0.011 0.000 0.242 273 D C 0.708 176.926 176.300 -0.135 0.000 1.153 273 D CA -0.217 53.723 54.000 -0.100 0.000 0.918 273 D CB 1.085 41.821 40.800 -0.107 0.000 1.181 273 D HN 0.479 nan 8.370 nan 0.000 0.435 274 C N 0.618 119.791 119.300 -0.211 0.000 2.652 274 C HA 0.276 4.729 4.460 -0.011 0.000 0.412 274 C C 2.480 177.372 174.990 -0.164 0.000 1.294 274 C CA -0.943 57.970 59.018 -0.175 0.000 2.127 274 C CB -0.930 26.693 27.740 -0.195 0.000 2.691 274 C HN 0.676 nan 8.230 nan 0.000 0.615 275 I N 0.940 121.452 120.570 -0.096 0.000 2.502 275 I HA 0.018 4.181 4.170 -0.011 0.000 0.258 275 I C 1.925 178.018 176.117 -0.041 0.000 1.172 275 I CA 1.830 63.098 61.300 -0.053 0.000 1.430 275 I CB -1.166 36.821 38.000 -0.022 0.000 1.086 275 I HN 0.834 nan 8.210 nan 0.000 0.440 276 G N 1.813 110.574 108.800 -0.064 0.000 2.421 276 G HA2 -0.190 3.764 3.960 -0.011 0.000 0.216 276 G HA3 -0.190 3.764 3.960 -0.011 0.000 0.216 276 G C 1.729 176.602 174.900 -0.044 0.000 1.171 276 G CA 0.618 45.713 45.100 -0.008 0.000 0.775 276 G HN 0.402 nan 8.290 nan 0.000 0.543 277 K N -0.082 120.123 120.400 -0.326 0.000 2.097 277 K HA 0.047 4.361 4.320 -0.011 0.000 0.206 277 K C 2.434 178.706 176.600 -0.545 0.000 1.049 277 K CA 0.813 56.741 56.287 -0.599 0.000 0.933 277 K CB -0.225 31.553 32.500 -1.204 0.000 0.717 277 K HN 0.341 nan 8.250 nan 0.000 0.442 278 I N 1.011 121.314 120.570 -0.445 0.000 2.286 278 I HA -0.245 3.918 4.170 -0.011 0.000 0.248 278 I C 2.179 178.328 176.117 0.053 0.000 1.115 278 I CA 1.402 62.559 61.300 -0.237 0.000 1.392 278 I CB -0.199 37.858 38.000 0.094 0.000 1.065 278 I HN 0.162 nan 8.210 nan 0.000 0.418 279 S N -0.463 115.298 115.700 0.101 0.000 2.524 279 S HA 0.019 4.482 4.470 -0.011 0.000 0.215 279 S C 1.696 176.415 174.600 0.198 0.000 0.986 279 S CA -0.420 57.877 58.200 0.161 0.000 0.911 279 S CB -0.569 62.718 63.200 0.145 0.000 0.805 279 S HN 0.402 nan 8.310 nan 0.000 0.501 280 F N 4.148 124.191 119.950 0.155 0.000 2.154 280 F HA 0.084 4.604 4.527 -0.011 0.000 0.301 280 F C -1.332 174.592 175.800 0.207 0.000 1.087 280 F CA 0.636 58.773 58.000 0.229 0.000 1.274 280 F CB -1.393 37.837 39.000 0.383 0.000 1.009 280 F HN 0.191 nan 8.300 nan 0.000 0.485 281 P HA -0.205 nan 4.420 nan 0.000 0.218 281 P C 1.469 178.704 177.300 -0.107 0.000 1.146 281 P CA 2.224 65.302 63.100 -0.038 0.000 0.813 281 P CB -0.331 31.399 31.700 0.050 0.000 0.778 282 A N -0.837 121.944 122.820 -0.064 0.000 1.968 282 A HA -0.126 4.187 4.320 -0.011 0.000 0.217 282 A C 2.027 179.525 177.584 -0.143 0.000 1.169 282 A CA 1.070 53.084 52.037 -0.037 0.000 0.638 282 A CB -1.232 17.780 19.000 0.019 0.000 0.812 282 A HN 0.045 nan 8.150 nan 0.000 0.446 283 I N -0.183 120.231 120.570 -0.259 0.000 2.394 283 I HA -0.207 3.956 4.170 -0.011 0.000 0.251 283 I C 2.474 178.449 176.117 -0.235 0.000 1.136 283 I CA 1.700 62.867 61.300 -0.220 0.000 1.425 283 I CB -1.205 36.724 38.000 -0.119 0.000 1.079 283 I HN 0.543 nan 8.210 nan 0.000 0.425 284 Q N 0.437 119.935 119.800 -0.504 0.000 2.389 284 Q HA 0.022 4.356 4.340 -0.011 0.000 0.204 284 Q C 2.103 178.126 176.000 0.037 0.000 0.944 284 Q CA 0.938 56.585 55.803 -0.261 0.000 0.908 284 Q CB 0.245 28.564 28.738 -0.698 0.000 1.002 284 Q HN 0.459 nan 8.270 nan 0.000 0.493 285 A N 0.068 122.869 122.820 -0.031 0.000 1.984 285 A HA 0.149 4.463 4.320 -0.011 0.000 0.214 285 A C 2.204 179.759 177.584 -0.048 0.000 1.173 285 A CA 0.898 52.977 52.037 0.070 0.000 0.673 285 A CB -0.586 18.462 19.000 0.081 0.000 0.830 285 A HN 0.461 nan 8.150 nan 0.000 0.453 286 A N 0.971 123.720 122.820 -0.118 0.000 1.903 286 A HA -0.147 4.166 4.320 -0.011 0.000 0.219 286 A C 0.044 177.476 177.584 -0.254 0.000 1.191 286 A CA 2.217 54.101 52.037 -0.255 0.000 0.638 286 A CB -1.839 16.710 19.000 -0.751 0.000 0.823 286 A HN 0.444 nan 8.150 nan 0.000 0.451 287 P HA -0.033 nan 4.420 nan 0.000 0.228 287 P C 1.183 178.367 177.300 -0.194 0.000 1.151 287 P CA 1.326 64.358 63.100 -0.115 0.000 0.770 287 P CB -0.071 31.318 31.700 -0.519 0.000 0.786 288 S N -1.544 113.947 115.700 -0.348 0.000 2.515 288 S HA 0.002 4.465 4.470 -0.011 0.000 0.231 288 S C 0.326 174.632 174.600 -0.490 0.000 0.987 288 S CA 0.758 58.713 58.200 -0.407 0.000 0.936 288 S CB -0.567 62.266 63.200 -0.611 0.000 0.766 288 S HN 0.087 nan 8.310 nan 0.000 0.528 289 F N 1.546 121.514 119.950 0.030 0.000 2.403 289 F HA 0.347 4.867 4.527 -0.012 0.000 0.355 289 F C 1.444 177.161 175.800 -0.138 0.000 1.119 289 F CA -1.764 56.134 58.000 -0.170 0.000 1.007 289 F CB 0.712 39.445 39.000 -0.445 0.000 1.194 289 F HN -0.017 nan 8.300 nan 0.000 0.443 290 S N 1.746 117.450 115.700 0.007 0.000 2.393 290 S HA -0.350 4.114 4.470 -0.011 0.000 0.234 290 S C 1.588 176.179 174.600 -0.015 0.000 1.064 290 S CA 1.959 60.009 58.200 -0.250 0.000 1.088 290 S CB -0.748 62.100 63.200 -0.585 0.000 0.939 290 S HN 0.752 nan 8.310 nan 0.000 0.448 291 N N 1.357 120.010 118.700 -0.079 0.000 2.626 291 N HA 0.034 4.767 4.740 -0.011 0.000 0.193 291 N C 0.988 176.495 175.510 -0.004 0.000 1.213 291 N CA 0.906 53.954 53.050 -0.005 0.000 0.914 291 N CB -0.694 37.774 38.487 -0.032 0.000 0.994 291 N HN 0.475 nan 8.380 nan 0.000 0.447 292 S N -0.207 115.447 115.700 -0.077 0.000 2.453 292 S HA 0.101 4.565 4.470 -0.011 0.000 0.231 292 S C -0.113 174.308 174.600 -0.297 0.000 1.005 292 S CA 0.343 58.408 58.200 -0.225 0.000 0.949 292 S CB -0.157 62.773 63.200 -0.450 0.000 0.774 292 S HN 0.339 nan 8.310 nan 0.000 0.510 293 F N 1.885 121.987 119.950 0.253 0.000 2.334 293 F HA 0.357 4.878 4.527 -0.010 0.000 0.343 293 F C -1.720 174.153 175.800 0.121 0.000 1.136 293 F CA -2.496 55.638 58.000 0.224 0.000 1.237 293 F CB 1.018 40.116 39.000 0.163 0.000 1.525 293 F HN -0.007 nan 8.300 nan 0.000 0.528 294 P HA -0.173 nan 4.420 nan 0.000 0.221 294 P C 0.943 178.261 177.300 0.029 0.000 1.150 294 P CA 1.269 64.429 63.100 0.101 0.000 0.800 294 P CB 0.414 32.151 31.700 0.063 0.000 0.787 295 Q N -0.565 119.240 119.800 0.008 0.000 2.291 295 Q HA 0.006 4.339 4.340 -0.011 0.000 0.205 295 Q C 2.154 178.020 176.000 -0.225 0.000 0.970 295 Q CA 1.156 56.894 55.803 -0.109 0.000 0.876 295 Q CB -0.518 28.123 28.738 -0.162 0.000 0.935 295 Q HN 0.353 nan 8.270 nan 0.000 0.455 296 I N -2.341 118.059 120.570 -0.283 0.000 2.947 296 I HA 0.015 4.178 4.170 -0.011 0.000 0.263 296 I C 0.463 176.131 176.117 -0.748 0.000 1.130 296 I CA 0.504 61.430 61.300 -0.623 0.000 1.448 296 I CB 0.377 37.832 38.000 -0.908 0.000 1.222 296 I HN 0.058 nan 8.210 nan 0.000 0.453 297 F N 0.212 120.125 119.950 -0.061 0.000 2.683 297 F HA 0.409 4.929 4.527 -0.011 0.000 0.306 297 F C 1.220 176.998 175.800 -0.037 0.000 1.102 297 F CA -0.382 57.576 58.000 -0.070 0.000 1.244 297 F CB 0.144 39.077 39.000 -0.111 0.000 1.029 297 F HN -0.170 nan 8.300 nan 0.000 0.545 298 R N 0.852 121.399 120.500 0.078 0.000 3.988 298 R HA -0.280 4.053 4.340 -0.011 0.000 0.345 298 R C -0.462 175.884 176.300 0.077 0.000 0.241 298 R CA 2.142 58.274 56.100 0.054 0.000 1.136 298 R CB -1.333 28.990 30.300 0.038 0.000 1.014 298 R HN 0.195 nan 8.270 nan 0.000 0.555 299 D N 0.599 121.037 120.400 0.063 0.000 2.538 299 D HA 0.225 4.858 4.640 -0.011 0.000 0.231 299 D C -0.389 175.941 176.300 0.050 0.000 1.229 299 D CA 0.046 54.078 54.000 0.053 0.000 0.828 299 D CB 0.298 41.121 40.800 0.039 0.000 1.035 299 D HN 0.159 nan 8.370 nan 0.000 0.495 300 R N -0.018 120.519 120.500 0.062 0.000 2.641 300 R HA 0.315 4.649 4.340 -0.011 0.000 0.269 300 R C 1.196 177.494 176.300 -0.004 0.000 1.074 300 R CA 0.338 56.462 56.100 0.039 0.000 1.133 300 R CB 0.713 31.045 30.300 0.053 0.000 1.029 300 R HN 0.064 nan 8.270 nan 0.000 0.488 301 T N -3.596 110.956 114.554 -0.003 0.000 3.016 301 T HA -0.005 4.338 4.350 -0.011 0.000 0.271 301 T C 0.457 175.145 174.700 -0.019 0.000 0.968 301 T CA -0.262 61.809 62.100 -0.048 0.000 0.891 301 T CB 0.227 69.146 68.868 0.086 0.000 1.149 301 T HN 0.651 nan 8.240 nan 0.000 0.524 302 D N 1.313 121.720 120.400 0.012 0.000 2.427 302 D HA 0.195 4.828 4.640 -0.011 0.000 0.224 302 D C 0.241 176.560 176.300 0.030 0.000 1.157 302 D CA -0.559 53.464 54.000 0.038 0.000 0.828 302 D CB -0.339 40.489 40.800 0.047 0.000 0.974 302 D HN 0.483 nan 8.370 nan 0.000 0.498 303 I N 1.517 122.079 120.570 -0.014 0.000 2.322 303 I HA 0.051 4.215 4.170 -0.011 0.000 0.292 303 I C 0.503 176.685 176.117 0.108 0.000 1.060 303 I CA -0.797 60.502 61.300 -0.001 0.000 1.309 303 I CB 0.807 38.683 38.000 -0.206 0.000 1.415 303 I HN -0.154 nan 8.210 nan 0.000 0.492 304 Q N 5.389 125.263 119.800 0.123 0.000 2.308 304 Q HA -0.078 4.256 4.340 -0.011 0.000 0.313 304 Q C -0.738 175.288 176.000 0.044 0.000 1.075 304 Q CA 0.685 56.542 55.803 0.090 0.000 0.995 304 Q CB 0.571 29.358 28.738 0.081 0.000 1.107 304 Q HN 0.725 nan 8.270 nan 0.000 0.380 305 C N 5.499 124.717 119.300 -0.136 0.000 2.355 305 C HA 0.789 5.242 4.460 -0.011 0.000 0.332 305 C C -1.329 173.418 174.990 -0.405 0.000 1.255 305 C CA -0.907 57.828 59.018 -0.472 0.000 1.792 305 C CB 0.256 27.705 27.740 -0.486 0.000 2.300 305 C HN 0.872 nan 8.230 nan 0.000 0.515 306 L N 7.416 128.365 121.223 -0.458 0.000 2.372 306 L HA 0.669 5.002 4.340 -0.011 0.000 0.274 306 L C -0.811 175.830 176.870 -0.382 0.000 0.988 306 L CA -0.151 54.411 54.840 -0.463 0.000 0.833 306 L CB 1.138 42.780 42.059 -0.695 0.000 1.236 306 L HN 0.655 nan 8.230 nan 0.000 0.410 307 I N 7.325 127.644 120.570 -0.418 0.000 2.328 307 I HA 0.396 4.559 4.170 -0.011 0.000 0.287 307 I C -2.251 173.634 176.117 -0.387 0.000 1.012 307 I CA -1.599 59.394 61.300 -0.512 0.000 1.195 307 I CB 1.471 38.963 38.000 -0.847 0.000 1.350 307 I HN 0.478 nan 8.210 nan 0.000 0.464 308 P HA 0.328 nan 4.420 nan 0.000 0.297 308 P C -1.025 176.252 177.300 -0.039 0.000 1.331 308 P CA -0.365 62.707 63.100 -0.048 0.000 0.803 308 P CB 0.884 32.588 31.700 0.007 0.000 0.929 309 C N 1.018 120.356 119.300 0.063 0.000 3.318 309 C HA 0.894 5.347 4.460 -0.011 0.000 0.322 309 C C -0.208 174.800 174.990 0.030 0.000 1.398 309 C CA -1.361 57.664 59.018 0.011 0.000 1.339 309 C CB 1.132 28.862 27.740 -0.016 0.000 1.668 309 C HN 0.576 nan 8.230 nan 0.000 0.462 310 A N 0.841 123.641 122.820 -0.033 0.000 2.401 310 A HA 0.514 4.827 4.320 -0.011 0.000 0.259 310 A C 0.965 178.525 177.584 -0.040 0.000 1.103 310 A CA -0.204 51.747 52.037 -0.142 0.000 0.789 310 A CB -0.103 18.843 19.000 -0.090 0.000 1.035 310 A HN 1.568 nan 8.150 nan 0.000 0.491 311 I N 1.493 121.967 120.570 -0.159 0.000 2.367 311 I HA -0.281 3.882 4.170 -0.011 0.000 0.256 311 I C 1.734 177.949 176.117 0.163 0.000 1.132 311 I CA 2.366 63.624 61.300 -0.070 0.000 1.397 311 I CB -0.197 37.746 38.000 -0.095 0.000 1.074 311 I HN 0.803 nan 8.210 nan 0.000 0.435 312 D N -0.922 119.638 120.400 0.266 0.000 2.378 312 D HA -0.166 4.467 4.640 -0.011 0.000 0.227 312 D C 1.519 177.889 176.300 0.118 0.000 1.012 312 D CA 0.678 54.867 54.000 0.316 0.000 0.905 312 D CB -0.400 40.650 40.800 0.417 0.000 0.895 312 D HN 0.433 nan 8.370 nan 0.000 0.532 313 Q N -0.100 119.795 119.800 0.158 0.000 2.319 313 Q HA 0.034 4.367 4.340 -0.011 0.000 0.209 313 Q C 0.958 177.087 176.000 0.214 0.000 0.884 313 Q CA 0.325 56.261 55.803 0.222 0.000 0.938 313 Q CB 0.314 29.247 28.738 0.325 0.000 1.098 313 Q HN 0.382 nan 8.270 nan 0.000 0.517 314 D N 1.305 121.792 120.400 0.145 0.000 2.158 314 D HA -0.148 4.485 4.640 -0.011 0.000 0.197 314 D C -1.015 175.186 176.300 -0.165 0.000 0.995 314 D CA 1.240 55.299 54.000 0.099 0.000 0.846 314 D CB -0.271 40.474 40.800 -0.093 0.000 0.941 314 D HN 0.132 nan 8.370 nan 0.000 0.456 315 P HA -0.191 nan 4.420 nan 0.000 0.216 315 P C 0.784 177.831 177.300 -0.421 0.000 1.157 315 P CA 1.300 64.042 63.100 -0.597 0.000 0.880 315 P CB -0.150 31.078 31.700 -0.786 0.000 0.791 316 Y N -2.282 117.850 120.300 -0.280 0.000 2.181 316 Y HA -0.150 4.393 4.550 -0.011 0.000 0.288 316 Y C 2.083 177.673 175.900 -0.516 0.000 1.146 316 Y CA 1.365 59.257 58.100 -0.347 0.000 1.164 316 Y CB -1.278 36.696 38.460 -0.811 0.000 0.982 316 Y HN -0.059 nan 8.280 nan 0.000 0.515 317 F N -0.910 119.147 119.950 0.178 0.000 2.664 317 F HA 0.133 4.654 4.527 -0.010 0.000 0.296 317 F C 1.664 177.486 175.800 0.037 0.000 1.125 317 F CA -0.142 57.911 58.000 0.088 0.000 1.444 317 F CB -0.540 38.488 39.000 0.048 0.000 1.114 317 F HN -0.217 nan 8.300 nan 0.000 0.576 321 R N 1.416 122.024 120.500 0.180 0.000 2.189 321 R HA 0.035 4.369 4.340 -0.011 0.000 0.223 321 R C 1.355 177.731 176.300 0.128 0.000 1.092 321 R CA 1.476 57.667 56.100 0.152 0.000 0.989 321 R CB -0.090 30.272 30.300 0.104 0.000 0.876 321 R HN 0.281 nan 8.270 nan 0.000 0.457 322 D N -0.651 119.817 120.400 0.112 0.000 2.213 322 D HA -0.043 4.590 4.640 -0.011 0.000 0.205 322 D C 1.652 178.009 176.300 0.095 0.000 0.961 322 D CA 0.568 54.620 54.000 0.086 0.000 0.853 322 D CB 0.374 41.215 40.800 0.067 0.000 0.967 322 D HN -0.090 nan 8.370 nan 0.000 0.496 323 V N 0.649 120.639 119.914 0.127 0.000 2.407 323 V HA -0.119 3.995 4.120 -0.011 0.000 0.245 323 V C 2.364 178.477 176.094 0.031 0.000 1.041 323 V CA 1.321 63.675 62.300 0.092 0.000 1.040 323 V CB -0.671 31.234 31.823 0.137 0.000 0.671 323 V HN 0.199 nan 8.190 nan 0.000 0.455 324 A N 1.754 124.677 122.820 0.173 0.000 1.879 324 A HA -0.272 4.041 4.320 -0.011 0.000 0.222 324 A C 0.779 178.342 177.584 -0.034 0.000 1.368 324 A CA 2.877 55.001 52.037 0.145 0.000 0.707 324 A CB -2.400 16.816 19.000 0.359 0.000 0.846 324 A HN 0.548 nan 8.150 nan 0.000 0.468 325 P HA -0.199 nan 4.420 nan 0.000 0.216 325 P C 1.176 178.423 177.300 -0.089 0.000 1.150 325 P CA 1.697 64.781 63.100 -0.026 0.000 0.843 325 P CB -0.329 31.378 31.700 0.013 0.000 0.787 326 R N 0.201 120.648 120.500 -0.088 0.000 2.193 326 R HA -0.027 4.306 4.340 -0.011 0.000 0.229 326 R C 2.059 178.197 176.300 -0.271 0.000 1.110 326 R CA 1.216 57.257 56.100 -0.098 0.000 0.988 326 R CB -0.666 29.641 30.300 0.013 0.000 0.871 326 R HN 0.394 nan 8.270 nan 0.000 0.458 327 I N -4.118 116.190 120.570 -0.437 0.000 3.877 327 I HA 0.433 4.596 4.170 -0.011 0.000 0.332 327 I C 0.478 176.145 176.117 -0.750 0.000 1.525 327 I CA -0.063 60.854 61.300 -0.639 0.000 1.146 327 I CB 0.787 38.282 38.000 -0.842 0.000 1.137 327 I HN 0.088 nan 8.210 nan 0.000 0.424 328 G N 1.016 109.552 108.800 -0.441 0.000 2.160 328 G HA2 -0.284 3.669 3.960 -0.011 0.000 0.251 328 G HA3 -0.284 3.669 3.960 -0.011 0.000 0.251 328 G C -0.406 174.382 174.900 -0.187 0.000 1.008 328 G CA 0.275 45.190 45.100 -0.308 0.000 0.724 328 G HN 0.464 nan 8.290 nan 0.000 0.514 329 Y N -0.105 120.075 120.300 -0.200 0.000 2.587 329 Y HA 0.662 5.205 4.550 -0.010 0.000 0.337 329 Y C -1.854 174.051 175.900 0.008 0.000 1.065 329 Y CA -3.194 54.813 58.100 -0.156 0.000 1.126 329 Y CB 1.475 39.656 38.460 -0.466 0.000 1.279 329 Y HN -0.007 nan 8.280 nan 0.000 0.489 330 P HA 0.216 nan 4.420 nan 0.000 0.282 330 P C -1.194 176.266 177.300 0.266 0.000 1.249 330 P CA -0.649 62.572 63.100 0.203 0.000 0.806 330 P CB 1.241 33.025 31.700 0.140 0.000 0.984 331 K N 3.572 124.082 120.400 0.182 0.000 2.350 331 K HA 0.220 4.533 4.320 -0.011 0.000 0.279 331 K C -1.826 174.819 176.600 0.075 0.000 1.027 331 K CA -1.431 54.954 56.287 0.163 0.000 0.969 331 K CB -0.270 32.293 32.500 0.104 0.000 0.954 331 K HN 0.429 nan 8.250 nan 0.000 0.474 332 P HA 0.059 nan 4.420 nan 0.000 0.276 332 P C -1.010 176.222 177.300 -0.113 0.000 1.230 332 P CA -0.288 62.761 63.100 -0.086 0.000 0.776 332 P CB 1.215 32.836 31.700 -0.131 0.000 0.888 333 A N 3.554 126.265 122.820 -0.183 0.000 2.286 333 A HA 0.625 4.938 4.320 -0.011 0.000 0.286 333 A C -0.499 176.928 177.584 -0.262 0.000 1.097 333 A CA -0.352 51.569 52.037 -0.194 0.000 0.821 333 A CB 0.043 18.905 19.000 -0.230 0.000 1.076 333 A HN 0.495 nan 8.150 nan 0.000 0.490 334 L N 0.066 121.137 121.223 -0.254 0.000 2.371 334 L HA 0.600 4.934 4.340 -0.011 0.000 0.262 334 L C -0.693 175.957 176.870 -0.367 0.000 1.006 334 L CA 0.055 54.675 54.840 -0.367 0.000 0.818 334 L CB 1.947 43.730 42.059 -0.460 0.000 1.354 334 L HN 0.601 nan 8.230 nan 0.000 0.415 335 L N 2.021 123.039 121.223 -0.342 0.000 2.406 335 L HA 0.470 4.804 4.340 -0.011 0.000 0.270 335 L C -1.128 175.722 176.870 -0.034 0.000 0.982 335 L CA -0.540 54.234 54.840 -0.110 0.000 0.843 335 L CB 1.505 43.617 42.059 0.089 0.000 1.225 335 L HN 0.654 nan 8.230 nan 0.000 0.412 336 H N 0.731 119.787 119.070 -0.023 0.000 2.463 336 H HA 0.505 5.055 4.556 -0.011 0.000 0.332 336 H C -0.045 174.943 175.328 -0.567 0.000 1.127 336 H CA -0.467 55.424 56.048 -0.262 0.000 1.238 336 H CB 1.828 31.315 29.762 -0.457 0.000 1.478 336 H HN 0.570 nan 8.280 nan 0.000 0.499 337 S N 1.305 116.575 115.700 -0.716 0.000 2.664 337 S HA 0.471 4.934 4.470 -0.011 0.000 0.304 337 S C 0.220 174.437 174.600 -0.638 0.000 1.099 337 S CA -0.839 56.645 58.200 -1.193 0.000 1.003 337 S CB 1.658 63.731 63.200 -1.877 0.000 1.092 337 S HN 0.731 nan 8.310 nan 0.000 0.525 338 T N -0.654 113.439 114.554 -0.769 0.000 2.824 338 T HA 0.617 4.960 4.350 -0.011 0.000 0.277 338 T C -0.388 173.944 174.700 -0.613 0.000 0.975 338 T CA -0.653 60.828 62.100 -1.031 0.000 0.966 338 T CB -0.162 67.949 68.868 -1.263 0.000 1.054 338 T HN 0.439 nan 8.240 nan 0.000 0.533 339 F N 0.463 120.396 119.950 -0.028 0.000 2.399 339 F HA 0.439 4.960 4.527 -0.011 0.000 0.342 339 F C 0.317 176.153 175.800 0.059 0.000 1.106 339 F CA -1.497 56.529 58.000 0.044 0.000 1.196 339 F CB 0.232 39.281 39.000 0.081 0.000 1.163 339 F HN 0.501 nan 8.300 nan 0.000 0.547 340 F N 6.339 126.263 119.950 -0.043 0.000 2.471 340 F HA 0.317 4.837 4.527 -0.011 0.000 0.365 340 F C -1.830 173.912 175.800 -0.096 0.000 1.095 340 F CA -2.983 54.818 58.000 -0.331 0.000 1.174 340 F CB 0.049 38.709 39.000 -0.566 0.000 1.105 340 F HN 0.240 nan 8.300 nan 0.000 0.535 341 P HA 0.111 nan 4.420 nan 0.000 0.269 341 P C -1.097 176.186 177.300 -0.029 0.000 1.209 341 P CA -0.303 62.752 63.100 -0.075 0.000 0.776 341 P CB 0.773 32.470 31.700 -0.005 0.000 0.876 342 A N 2.837 125.655 122.820 -0.002 0.000 2.340 342 A HA 0.221 4.534 4.320 -0.011 0.000 0.268 342 A C 1.761 179.388 177.584 0.071 0.000 1.100 342 A CA -0.627 51.417 52.037 0.013 0.000 0.803 342 A CB -0.296 18.681 19.000 -0.040 0.000 1.043 342 A HN 0.616 nan 8.150 nan 0.000 0.488 343 L N 0.341 121.631 121.223 0.113 0.000 2.089 343 L HA -0.294 4.039 4.340 -0.011 0.000 0.213 343 L C 2.369 179.293 176.870 0.090 0.000 1.079 343 L CA 1.698 56.599 54.840 0.102 0.000 0.758 343 L CB -0.368 41.766 42.059 0.125 0.000 0.891 343 L HN 0.812 nan 8.230 nan 0.000 0.433 344 Q N -0.445 119.389 119.800 0.057 0.000 2.369 344 Q HA 0.174 4.507 4.340 -0.011 0.000 0.206 344 Q C 0.709 176.651 176.000 -0.096 0.000 0.963 344 Q CA 0.771 56.596 55.803 0.037 0.000 0.894 344 Q CB 0.261 28.996 28.738 -0.005 0.000 0.965 344 Q HN 0.525 nan 8.270 nan 0.000 0.475 345 G N -1.950 106.798 108.800 -0.087 0.000 2.345 345 G HA2 0.300 4.254 3.960 -0.011 0.000 0.310 345 G HA3 0.300 4.254 3.960 -0.011 0.000 0.310 345 G C -0.559 174.274 174.900 -0.111 0.000 1.476 345 G CA -0.524 44.461 45.100 -0.193 0.000 0.978 345 G HN 0.030 nan 8.290 nan 0.000 0.656 346 A N -0.017 122.751 122.820 -0.086 0.000 2.239 346 A HA 0.129 4.442 4.320 -0.011 0.000 0.209 346 A C 2.154 179.688 177.584 -0.084 0.000 1.171 346 A CA 1.825 53.832 52.037 -0.051 0.000 0.768 346 A CB -0.332 18.659 19.000 -0.015 0.000 0.790 346 A HN 0.747 nan 8.150 nan 0.000 0.478 347 Q N 0.602 120.328 119.800 -0.122 0.000 2.291 347 Q HA -0.080 4.253 4.340 -0.011 0.000 0.206 347 Q C 0.649 176.585 176.000 -0.106 0.000 0.976 347 Q CA 1.460 57.191 55.803 -0.119 0.000 0.875 347 Q CB -1.017 27.641 28.738 -0.133 0.000 0.927 347 Q HN 0.697 nan 8.270 nan 0.000 0.450 348 T N -1.972 112.523 114.554 -0.099 0.000 2.843 348 T HA 0.540 4.883 4.350 -0.011 0.000 0.302 348 T C -0.584 174.061 174.700 -0.092 0.000 1.232 348 T CA -1.139 60.899 62.100 -0.103 0.000 1.009 348 T CB 2.442 71.263 68.868 -0.079 0.000 1.254 348 T HN 0.182 nan 8.240 nan 0.000 0.504 352 A N 3.251 126.226 122.820 0.259 0.000 2.076 352 A HA 0.052 4.366 4.320 -0.011 0.000 0.220 352 A C 2.038 179.805 177.584 0.304 0.000 1.160 352 A CA 2.315 54.602 52.037 0.416 0.000 0.653 352 A CB -0.858 18.481 19.000 0.565 0.000 0.801 352 A HN 0.835 nan 8.150 nan 0.000 0.455 353 S N 0.408 116.228 115.700 0.199 0.000 2.355 353 S HA -0.054 4.409 4.470 -0.011 0.000 0.210 353 S C 0.332 174.998 174.600 0.109 0.000 1.035 353 S CA 0.423 58.710 58.200 0.145 0.000 1.011 353 S CB -0.537 62.738 63.200 0.126 0.000 1.000 353 S HN 0.647 nan 8.310 nan 0.000 0.423 354 D N 3.412 123.857 120.400 0.075 0.000 2.658 354 D HA 0.092 4.725 4.640 -0.011 0.000 0.230 354 D C -2.540 173.782 176.300 0.037 0.000 1.118 354 D CA -0.531 53.494 54.000 0.042 0.000 0.848 354 D CB -0.290 40.519 40.800 0.014 0.000 1.160 354 D HN 0.126 nan 8.370 nan 0.000 0.497 355 P HA 0.012 nan 4.420 nan 0.000 0.267 355 P C 0.269 177.537 177.300 -0.052 0.000 1.205 355 P CA 0.021 63.130 63.100 0.016 0.000 0.765 355 P CB 0.426 32.137 31.700 0.020 0.000 0.828 356 N N 0.133 118.780 118.700 -0.089 0.000 2.815 356 N HA -0.213 4.520 4.740 -0.011 0.000 0.247 356 N C 1.154 176.542 175.510 -0.202 0.000 1.030 356 N CA 1.392 54.277 53.050 -0.275 0.000 0.881 356 N CB -1.646 36.422 38.487 -0.697 0.000 1.134 356 N HN 0.473 nan 8.380 nan 0.000 0.582 357 S N -0.261 115.374 115.700 -0.109 0.000 2.387 357 S HA -0.008 4.455 4.470 -0.011 0.000 0.226 357 S C 0.886 175.392 174.600 -0.158 0.000 1.026 357 S CA 1.235 59.374 58.200 -0.102 0.000 0.972 357 S CB 0.193 63.343 63.200 -0.083 0.000 0.814 357 S HN 0.582 nan 8.310 nan 0.000 0.477 358 S N -0.280 115.263 115.700 -0.261 0.000 2.648 358 S HA 0.700 5.163 4.470 -0.011 0.000 0.305 358 S C -0.748 173.605 174.600 -0.411 0.000 1.094 358 S CA -0.961 56.966 58.200 -0.454 0.000 0.983 358 S CB 1.339 64.035 63.200 -0.841 0.000 1.101 358 S HN 0.292 nan 8.310 nan 0.000 0.514 359 I N 2.129 122.489 120.570 -0.349 0.000 2.371 359 I HA 0.343 4.506 4.170 -0.011 0.000 0.282 359 I C -1.045 174.935 176.117 -0.228 0.000 1.031 359 I CA -0.492 60.710 61.300 -0.164 0.000 1.180 359 I CB 0.420 38.411 38.000 -0.016 0.000 1.336 359 I HN 0.520 nan 8.210 nan 0.000 0.467 360 F N 5.238 125.217 119.950 0.048 0.000 2.450 360 F HA 0.082 4.602 4.527 -0.012 0.000 0.339 360 F C 1.137 176.936 175.800 -0.002 0.000 1.146 360 F CA -0.365 57.662 58.000 0.044 0.000 1.267 360 F CB 0.486 39.516 39.000 0.049 0.000 1.178 360 F HN 0.337 nan 8.300 nan 0.000 0.585 361 L N 1.327 122.660 121.223 0.182 0.000 2.633 361 L HA -0.069 4.264 4.340 -0.011 0.000 0.235 361 L C 1.913 178.855 176.870 0.119 0.000 1.163 361 L CA 1.316 56.186 54.840 0.049 0.000 0.859 361 L CB -1.581 40.433 42.059 -0.074 0.000 0.973 361 L HN 0.835 nan 8.230 nan 0.000 0.451 362 T N -6.486 108.161 114.554 0.155 0.000 3.044 362 T HA 0.161 4.504 4.350 -0.011 0.000 0.260 362 T C 0.582 175.341 174.700 0.099 0.000 1.019 362 T CA -0.569 61.594 62.100 0.104 0.000 0.921 362 T CB -0.061 68.841 68.868 0.057 0.000 1.053 362 T HN -0.035 nan 8.240 nan 0.000 0.533 363 D N 3.911 124.392 120.400 0.136 0.000 2.443 363 D HA 0.200 4.833 4.640 -0.011 0.000 0.239 363 D C 0.943 177.289 176.300 0.077 0.000 1.136 363 D CA 0.504 54.575 54.000 0.118 0.000 0.879 363 D CB 1.450 42.334 40.800 0.139 0.000 1.195 363 D HN 0.520 nan 8.370 nan 0.000 0.443 364 T N -1.697 112.897 114.554 0.066 0.000 2.816 364 T HA 0.433 4.776 4.350 -0.011 0.000 0.282 364 T C 1.322 176.051 174.700 0.049 0.000 0.993 364 T CA -0.267 61.863 62.100 0.050 0.000 0.994 364 T CB 1.247 70.141 68.868 0.043 0.000 1.025 364 T HN 0.263 nan 8.240 nan 0.000 0.529 365 A N 0.723 123.566 122.820 0.039 0.000 1.940 365 A HA -0.057 4.256 4.320 -0.011 0.000 0.219 365 A C 2.353 179.962 177.584 0.042 0.000 1.176 365 A CA 2.000 54.059 52.037 0.037 0.000 0.631 365 A CB -0.927 18.091 19.000 0.030 0.000 0.814 365 A HN 0.990 nan 8.150 nan 0.000 0.446 366 K N -0.441 119.984 120.400 0.042 0.000 2.062 366 K HA -0.156 4.157 4.320 -0.011 0.000 0.205 366 K C 2.170 178.803 176.600 0.056 0.000 1.051 366 K CA 1.432 57.745 56.287 0.044 0.000 0.941 366 K CB -0.224 32.299 32.500 0.039 0.000 0.719 366 K HN 0.622 nan 8.250 nan 0.000 0.440 367 Q N 0.497 120.335 119.800 0.063 0.000 2.084 367 Q HA -0.144 4.189 4.340 -0.011 0.000 0.202 367 Q C 2.178 178.232 176.000 0.091 0.000 0.978 367 Q CA 1.655 57.507 55.803 0.081 0.000 0.844 367 Q CB -0.168 28.623 28.738 0.088 0.000 0.898 367 Q HN 0.385 nan 8.270 nan 0.000 0.426 368 I N 1.108 121.727 120.570 0.081 0.000 2.127 368 I HA -0.333 3.830 4.170 -0.011 0.000 0.241 368 I C 2.608 178.777 176.117 0.087 0.000 1.075 368 I CA 1.336 62.686 61.300 0.084 0.000 1.334 368 I CB -0.420 37.618 38.000 0.063 0.000 1.040 368 I HN 0.199 nan 8.210 nan 0.000 0.405 369 K N 0.793 121.236 120.400 0.070 0.000 2.020 369 K HA -0.223 4.091 4.320 -0.011 0.000 0.212 369 K C 2.084 178.724 176.600 0.067 0.000 1.050 369 K CA 2.384 58.708 56.287 0.062 0.000 0.929 369 K CB -0.225 32.304 32.500 0.048 0.000 0.714 369 K HN 0.255 nan 8.250 nan 0.000 0.443 370 T N 1.462 116.060 114.554 0.074 0.000 2.720 370 T HA -0.122 4.222 4.350 -0.011 0.000 0.268 370 T C 1.713 176.486 174.700 0.120 0.000 1.037 370 T CA 1.645 63.793 62.100 0.081 0.000 1.144 370 T CB -0.105 68.815 68.868 0.087 0.000 0.864 370 T HN 0.355 nan 8.240 nan 0.000 0.444 371 K N 0.589 121.084 120.400 0.159 0.000 2.032 371 K HA -0.064 4.249 4.320 -0.011 0.000 0.209 371 K C 2.368 179.082 176.600 0.190 0.000 1.048 371 K CA 1.130 57.556 56.287 0.233 0.000 0.927 371 K CB -0.554 32.051 32.500 0.175 0.000 0.712 371 K HN 0.179 nan 8.250 nan 0.000 0.441 372 V N 2.387 122.378 119.914 0.128 0.000 2.343 372 V HA -0.252 3.861 4.120 -0.011 0.000 0.247 372 V C 1.918 178.035 176.094 0.039 0.000 1.051 372 V CA 1.715 64.065 62.300 0.083 0.000 1.036 372 V CB -0.546 31.321 31.823 0.073 0.000 0.654 372 V HN 0.340 nan 8.190 nan 0.000 0.451 373 N N 0.368 119.087 118.700 0.031 0.000 2.142 373 N HA -0.121 4.613 4.740 -0.011 0.000 0.186 373 N C 1.708 177.188 175.510 -0.050 0.000 1.023 373 N CA 1.192 54.238 53.050 -0.007 0.000 0.852 373 N CB -0.159 38.327 38.487 -0.001 0.000 0.998 373 N HN 0.386 nan 8.380 nan 0.000 0.424 374 K N -0.416 119.936 120.400 -0.080 0.000 2.374 374 K HA 0.164 4.477 4.320 -0.011 0.000 0.196 374 K C 0.732 176.997 176.600 -0.558 0.000 1.023 374 K CA 0.386 56.503 56.287 -0.283 0.000 1.103 374 K CB 0.339 32.639 32.500 -0.335 0.000 0.848 374 K HN 0.319 nan 8.250 nan 0.000 0.528 375 H N -2.147 116.942 119.070 0.032 0.000 3.678 375 H HA 0.313 4.862 4.556 -0.011 0.000 0.246 375 H C -0.097 175.257 175.328 0.043 0.000 1.016 375 H CA 0.016 56.091 56.048 0.045 0.000 1.104 375 H CB 0.359 30.152 29.762 0.051 0.000 1.449 375 H HN -0.014 nan 8.280 nan 0.000 0.606 376 A N 2.661 125.543 122.820 0.103 0.000 2.500 376 A HA 0.061 4.374 4.320 -0.011 0.000 0.285 376 A C -0.171 177.428 177.584 0.025 0.000 1.183 376 A CA -0.021 52.020 52.037 0.007 0.000 0.851 376 A CB -1.408 17.536 19.000 -0.092 0.000 1.091 376 A HN 0.272 nan 8.150 nan 0.000 0.521 377 F N 4.182 124.095 119.950 -0.061 0.000 2.607 377 F HA 0.319 4.839 4.527 -0.011 0.000 0.374 377 F C 0.918 176.691 175.800 -0.045 0.000 1.104 377 F CA 1.130 59.105 58.000 -0.042 0.000 1.296 377 F CB 0.610 39.590 39.000 -0.033 0.000 1.085 377 F HN 0.625 nan 8.300 nan 0.000 0.584 378 S N 3.234 118.403 115.700 -0.885 0.000 2.715 378 S HA 0.736 5.200 4.470 -0.011 0.000 0.307 378 S C 0.204 174.443 174.600 -0.601 0.000 1.119 378 S CA -0.270 57.613 58.200 -0.528 0.000 0.937 378 S CB 1.522 64.563 63.200 -0.265 0.000 1.150 378 S HN 0.987 nan 8.310 nan 0.000 0.521 379 G N -0.307 108.395 108.800 -0.163 0.000 3.651 379 G HA2 0.530 4.483 3.960 -0.011 0.000 0.279 379 G HA3 0.530 4.483 3.960 -0.011 0.000 0.279 379 G C 0.498 175.365 174.900 -0.055 0.000 1.024 379 G CA -0.102 44.957 45.100 -0.068 0.000 0.813 379 G HN 1.008 nan 8.290 nan 0.000 0.518 380 G N 0.242 108.980 108.800 -0.103 0.000 2.616 380 G HA2 0.489 4.442 3.960 -0.011 0.000 0.268 380 G HA3 0.489 4.442 3.960 -0.011 0.000 0.268 380 G C -0.172 174.638 174.900 -0.151 0.000 1.213 380 G CA -0.592 44.380 45.100 -0.213 0.000 0.926 380 G HN 0.125 nan 8.290 nan 0.000 0.523 381 R N -0.281 120.148 120.500 -0.120 0.000 2.532 381 R HA 0.267 4.600 4.340 -0.011 0.000 0.272 381 R C 1.006 177.269 176.300 -0.062 0.000 1.032 381 R CA -1.246 54.843 56.100 -0.017 0.000 1.089 381 R CB 0.552 30.924 30.300 0.119 0.000 1.098 381 R HN 0.524 nan 8.270 nan 0.000 0.526 382 D N 0.371 120.755 120.400 -0.028 0.000 2.190 382 D HA -0.113 4.520 4.640 -0.011 0.000 0.200 382 D C 0.408 176.691 176.300 -0.028 0.000 0.992 382 D CA 1.768 55.749 54.000 -0.031 0.000 0.854 382 D CB 0.201 40.994 40.800 -0.012 0.000 0.936 382 D HN 0.637 nan 8.370 nan 0.000 0.462 383 T N -3.318 111.232 114.554 -0.007 0.000 2.883 383 T HA 0.457 4.800 4.350 -0.011 0.000 0.301 383 T C 1.415 176.124 174.700 0.015 0.000 1.158 383 T CA -0.810 61.287 62.100 -0.004 0.000 1.007 383 T CB 1.438 70.309 68.868 0.005 0.000 1.186 383 T HN -0.202 nan 8.240 nan 0.000 0.499 384 I N 0.466 121.041 120.570 0.008 0.000 2.194 384 I HA -0.196 3.967 4.170 -0.011 0.000 0.246 384 I C 2.820 178.961 176.117 0.040 0.000 1.093 384 I CA 1.641 62.959 61.300 0.031 0.000 1.355 384 I CB -0.277 37.732 38.000 0.015 0.000 1.046 384 I HN 0.835 nan 8.210 nan 0.000 0.413 385 E N 0.931 121.140 120.200 0.014 0.000 2.031 385 E HA -0.233 4.110 4.350 -0.011 0.000 0.193 385 E C 2.087 178.681 176.600 -0.011 0.000 0.994 385 E CA 1.396 57.791 56.400 -0.008 0.000 0.800 385 E CB 0.032 29.723 29.700 -0.015 0.000 0.752 385 E HN 0.520 nan 8.360 nan 0.000 0.447 386 E N -0.279 119.938 120.200 0.029 0.000 2.058 386 E HA -0.239 4.104 4.350 -0.011 0.000 0.194 386 E C 2.211 178.864 176.600 0.087 0.000 0.997 386 E CA 1.011 57.454 56.400 0.072 0.000 0.801 386 E CB -0.417 29.354 29.700 0.118 0.000 0.746 386 E HN 0.449 nan 8.360 nan 0.000 0.450 387 H N 0.956 120.009 119.070 -0.029 0.000 2.319 387 H HA -0.086 4.463 4.556 -0.011 0.000 0.299 387 H C 2.197 177.468 175.328 -0.095 0.000 1.092 387 H CA 1.190 57.198 56.048 -0.067 0.000 1.302 387 H CB 0.308 30.015 29.762 -0.091 0.000 1.373 387 H HN -0.023 nan 8.280 nan 0.000 0.497 388 R N 0.641 121.087 120.500 -0.089 0.000 2.105 388 R HA -0.165 4.169 4.340 -0.011 0.000 0.239 388 R C 2.385 178.550 176.300 -0.225 0.000 1.135 388 R CA 1.276 57.276 56.100 -0.167 0.000 0.967 388 R CB -0.756 29.486 30.300 -0.096 0.000 0.861 388 R HN 0.616 nan 8.270 nan 0.000 0.442 389 Q N -0.573 119.071 119.800 -0.259 0.000 1.994 389 Q HA -0.081 4.253 4.340 -0.011 0.000 0.198 389 Q C 1.235 176.943 176.000 -0.487 0.000 0.976 389 Q CA 1.389 56.928 55.803 -0.441 0.000 0.828 389 Q CB 0.068 28.400 28.738 -0.678 0.000 0.894 389 Q HN 0.232 nan 8.270 nan 0.000 0.432 390 F N -0.089 119.785 119.950 -0.127 0.000 2.746 390 F HA 0.332 4.852 4.527 -0.011 0.000 0.297 390 F C 1.168 176.845 175.800 -0.206 0.000 1.113 390 F CA 0.655 58.576 58.000 -0.132 0.000 1.367 390 F CB 0.200 39.147 39.000 -0.090 0.000 1.111 390 F HN 0.280 nan 8.300 nan 0.000 0.590 391 G N 0.223 108.902 108.800 -0.203 0.000 2.880 391 G HA2 0.042 3.995 3.960 -0.011 0.000 0.617 391 G HA3 0.042 3.995 3.960 -0.011 0.000 0.617 391 G C 0.239 174.915 174.900 -0.373 0.000 1.493 391 G CA -0.722 44.084 45.100 -0.490 0.000 0.916 391 G HN 0.636 nan 8.290 nan 0.000 0.553 392 G N -0.434 108.028 108.800 -0.562 0.000 2.420 392 G HA2 0.541 4.494 3.960 -0.011 0.000 0.284 392 G HA3 0.541 4.494 3.960 -0.011 0.000 0.284 392 G C 0.027 174.767 174.900 -0.266 0.000 1.177 392 G CA 0.376 45.217 45.100 -0.432 0.000 0.841 392 G HN 1.195 nan 8.290 nan 0.000 0.527 393 N N -0.077 118.573 118.700 -0.083 0.000 2.437 393 N HA 0.167 4.900 4.740 -0.011 0.000 0.259 393 N C 0.850 176.403 175.510 0.072 0.000 0.983 393 N CA -0.838 52.203 53.050 -0.015 0.000 0.937 393 N CB 0.846 39.327 38.487 -0.010 0.000 1.122 393 N HN 0.451 nan 8.380 nan 0.000 0.499 394 C N 1.064 120.392 119.300 0.048 0.000 2.625 394 C HA 0.392 4.846 4.460 -0.011 0.000 0.285 394 C C 0.813 175.881 174.990 0.130 0.000 1.279 394 C CA -0.734 58.326 59.018 0.071 0.000 1.698 394 C CB -0.791 26.797 27.740 -0.253 0.000 1.821 394 C HN 0.571 nan 8.230 nan 0.000 0.600 395 D N 1.468 121.924 120.400 0.092 0.000 2.355 395 D HA -0.001 4.632 4.640 -0.011 0.000 0.218 395 D C 1.949 178.312 176.300 0.104 0.000 1.004 395 D CA 1.230 55.285 54.000 0.092 0.000 0.880 395 D CB 0.640 41.472 40.800 0.052 0.000 0.911 395 D HN 0.652 nan 8.370 nan 0.000 0.528 396 V N -3.363 116.632 119.914 0.134 0.000 3.398 396 V HA 0.212 4.325 4.120 -0.011 0.000 0.298 396 V C 0.319 176.556 176.094 0.238 0.000 1.496 396 V CA -0.442 61.971 62.300 0.188 0.000 1.044 396 V CB 0.746 32.714 31.823 0.242 0.000 0.880 396 V HN -0.191 nan 8.190 nan 0.000 0.443 397 D N 1.354 121.859 120.400 0.175 0.000 2.374 397 D HA 0.222 4.855 4.640 -0.011 0.000 0.240 397 D C 1.320 177.666 176.300 0.077 0.000 1.229 397 D CA 0.249 54.324 54.000 0.125 0.000 0.895 397 D CB 1.973 42.856 40.800 0.138 0.000 1.046 397 D HN 0.143 nan 8.370 nan 0.000 0.498 398 V N 3.549 123.477 119.914 0.024 0.000 2.282 398 V HA -0.288 3.825 4.120 -0.011 0.000 0.249 398 V C 2.523 178.351 176.094 -0.443 0.000 1.057 398 V CA 1.586 63.773 62.300 -0.188 0.000 1.032 398 V CB -0.481 31.219 31.823 -0.206 0.000 0.645 398 V HN 0.514 nan 8.190 nan 0.000 0.447 399 S N -1.186 114.319 115.700 -0.325 0.000 2.370 399 S HA -0.099 4.364 4.470 -0.011 0.000 0.226 399 S C 0.815 175.351 174.600 -0.106 0.000 1.033 399 S CA 1.074 59.102 58.200 -0.287 0.000 1.011 399 S CB -0.335 62.761 63.200 -0.173 0.000 0.852 399 S HN 0.485 nan 8.310 nan 0.000 0.457 403 L N 0.833 122.154 121.223 0.163 0.000 2.017 403 L HA -0.173 4.160 4.340 -0.011 0.000 0.208 403 L C 2.245 179.055 176.870 -0.100 0.000 1.073 403 L CA 2.440 57.282 54.840 0.004 0.000 0.745 403 L CB -0.539 41.395 42.059 -0.209 0.000 0.894 403 L HN 0.444 nan 8.230 nan 0.000 0.432 404 T N -3.556 110.827 114.554 -0.284 0.000 3.155 404 T HA -0.106 4.237 4.350 -0.011 0.000 0.264 404 T C 1.200 175.780 174.700 -0.201 0.000 1.160 404 T CA 0.709 62.629 62.100 -0.299 0.000 1.075 404 T CB -0.291 68.330 68.868 -0.412 0.000 0.921 404 T HN 0.133 nan 8.240 nan 0.000 0.533 405 F N -0.502 119.398 119.950 -0.083 0.000 2.453 405 F HA 0.413 4.933 4.527 -0.012 0.000 0.284 405 F C 1.339 177.059 175.800 -0.133 0.000 1.065 405 F CA -0.218 57.702 58.000 -0.133 0.000 1.411 405 F CB 0.279 38.967 39.000 -0.520 0.000 1.131 405 F HN 0.163 nan 8.300 nan 0.000 0.582 406 F N -1.259 118.942 119.950 0.419 0.000 2.727 406 F HA 0.283 4.803 4.527 -0.012 0.000 0.302 406 F C 0.528 176.341 175.800 0.022 0.000 1.107 406 F CA -0.330 57.812 58.000 0.237 0.000 1.277 406 F CB -0.284 38.848 39.000 0.221 0.000 1.079 406 F HN -0.324 nan 8.300 nan 0.000 0.594 407 L N 1.709 122.998 121.223 0.110 0.000 2.462 407 L HA 0.170 4.503 4.340 -0.011 0.000 0.283 407 L C 1.221 177.969 176.870 -0.203 0.000 1.166 407 L CA 0.225 55.054 54.840 -0.018 0.000 0.964 407 L CB -0.357 41.691 42.059 -0.019 0.000 1.294 407 L HN 0.125 nan 8.230 nan 0.000 0.449 408 E N 1.055 121.092 120.200 -0.271 0.000 2.097 408 E HA -0.210 4.133 4.350 -0.011 0.000 0.196 408 E C 0.455 176.889 176.600 -0.277 0.000 1.000 408 E CA 1.099 57.227 56.400 -0.454 0.000 0.804 408 E CB 0.028 29.550 29.700 -0.296 0.000 0.740 408 E HN 0.640 nan 8.360 nan 0.000 0.454 409 D N 1.375 121.686 120.400 -0.150 0.000 2.422 409 D HA -0.103 4.530 4.640 -0.011 0.000 0.283 409 D C 0.066 176.317 176.300 -0.080 0.000 1.428 409 D CA 0.167 54.113 54.000 -0.091 0.000 1.117 409 D CB 0.242 41.012 40.800 -0.049 0.000 1.120 409 D HN 0.019 nan 8.370 nan 0.000 0.543 410 D N 2.590 122.942 120.400 -0.080 0.000 2.203 410 D HA -0.177 4.456 4.640 -0.011 0.000 0.199 410 D C 1.118 177.407 176.300 -0.019 0.000 0.997 410 D CA 1.041 55.010 54.000 -0.052 0.000 0.863 410 D CB 0.363 41.140 40.800 -0.038 0.000 0.928 410 D HN 0.529 nan 8.370 nan 0.000 0.458 411 D N -0.283 120.109 120.400 -0.014 0.000 2.146 411 D HA -0.075 4.558 4.640 -0.011 0.000 0.209 411 D C 1.932 178.241 176.300 0.014 0.000 0.973 411 D CA 0.610 54.612 54.000 0.004 0.000 0.860 411 D CB -0.242 40.560 40.800 0.002 0.000 1.015 411 D HN 0.044 nan 8.370 nan 0.000 0.465 412 K N 0.783 121.187 120.400 0.006 0.000 2.189 412 K HA -0.181 4.132 4.320 -0.011 0.000 0.207 412 K C 1.964 178.586 176.600 0.036 0.000 1.046 412 K CA 0.752 57.050 56.287 0.017 0.000 0.928 412 K CB -0.390 32.114 32.500 0.006 0.000 0.720 412 K HN 0.042 nan 8.250 nan 0.000 0.458 413 L N 0.469 121.708 121.223 0.026 0.000 2.131 413 L HA -0.011 4.322 4.340 -0.011 0.000 0.206 413 L C 2.028 178.972 176.870 0.122 0.000 1.087 413 L CA 1.761 56.634 54.840 0.055 0.000 0.767 413 L CB -0.566 41.485 42.059 -0.014 0.000 0.917 413 L HN 0.232 nan 8.230 nan 0.000 0.441 414 E N -0.593 119.656 120.200 0.083 0.000 2.110 414 E HA -0.266 4.077 4.350 -0.011 0.000 0.193 414 E C 2.143 178.795 176.600 0.088 0.000 0.988 414 E CA 1.262 57.717 56.400 0.091 0.000 0.804 414 E CB -0.213 29.519 29.700 0.054 0.000 0.745 414 E HN 0.530 nan 8.360 nan 0.000 0.458 415 Q N 0.450 120.294 119.800 0.072 0.000 2.020 415 Q HA -0.066 4.267 4.340 -0.011 0.000 0.202 415 Q C 2.204 178.254 176.000 0.084 0.000 0.982 415 Q CA 2.013 57.853 55.803 0.062 0.000 0.838 415 Q CB -0.496 28.272 28.738 0.050 0.000 0.899 415 Q HN 0.479 nan 8.270 nan 0.000 0.423 416 I N 0.016 120.657 120.570 0.119 0.000 2.194 416 I HA -0.349 3.814 4.170 -0.011 0.000 0.246 416 I C 2.626 178.823 176.117 0.133 0.000 1.093 416 I CA 1.615 63.006 61.300 0.152 0.000 1.355 416 I CB -0.401 37.727 38.000 0.213 0.000 1.046 416 I HN 0.264 nan 8.210 nan 0.000 0.413 417 R N 1.314 121.908 120.500 0.157 0.000 2.073 417 R HA -0.234 4.099 4.340 -0.011 0.000 0.234 417 R C 2.335 178.618 176.300 -0.028 0.000 1.134 417 R CA 1.857 57.928 56.100 -0.049 0.000 0.952 417 R CB -0.131 30.232 30.300 0.105 0.000 0.850 417 R HN 0.221 nan 8.270 nan 0.000 0.433 418 K N 0.233 120.648 120.400 0.025 0.000 1.991 418 K HA -0.171 4.142 4.320 -0.011 0.000 0.212 418 K C 1.692 178.292 176.600 0.001 0.000 1.049 418 K CA 2.216 58.508 56.287 0.008 0.000 0.932 418 K CB -0.100 32.411 32.500 0.018 0.000 0.717 418 K HN 0.181 nan 8.250 nan 0.000 0.441 419 D N -0.570 119.848 120.400 0.029 0.000 2.117 419 D HA -0.189 4.444 4.640 -0.011 0.000 0.197 419 D C 1.799 178.122 176.300 0.039 0.000 0.987 419 D CA 1.057 55.074 54.000 0.029 0.000 0.829 419 D CB -0.332 40.502 40.800 0.056 0.000 0.961 419 D HN 0.270 nan 8.370 nan 0.000 0.460 420 Y N 1.691 121.948 120.300 -0.073 0.000 2.242 420 Y HA -0.180 4.364 4.550 -0.011 0.000 0.291 420 Y C 2.352 178.168 175.900 -0.140 0.000 1.137 420 Y CA 1.407 59.461 58.100 -0.077 0.000 1.181 420 Y CB -0.366 38.021 38.460 -0.122 0.000 0.989 420 Y HN -0.113 nan 8.280 nan 0.000 0.527 421 T N -0.869 113.624 114.554 -0.102 0.000 2.821 421 T HA -0.153 4.191 4.350 -0.011 0.000 0.267 421 T C 2.116 176.699 174.700 -0.196 0.000 1.046 421 T CA 1.634 63.632 62.100 -0.170 0.000 1.139 421 T CB -0.442 68.365 68.868 -0.102 0.000 0.871 421 T HN 0.545 nan 8.240 nan 0.000 0.454 422 S N 0.139 115.742 115.700 -0.161 0.000 2.425 422 S HA 0.308 4.771 4.470 -0.011 0.000 0.225 422 S C 1.946 176.402 174.600 -0.240 0.000 1.024 422 S CA 1.009 59.115 58.200 -0.157 0.000 0.951 422 S CB -0.086 63.053 63.200 -0.101 0.000 0.796 422 S HN 0.671 nan 8.310 nan 0.000 0.498 423 G N 0.710 109.319 108.800 -0.318 0.000 2.296 423 G HA2 0.069 4.022 3.960 -0.011 0.000 0.188 423 G HA3 0.069 4.022 3.960 -0.011 0.000 0.188 423 G C 0.401 175.177 174.900 -0.208 0.000 1.000 423 G CA -0.025 44.808 45.100 -0.445 0.000 0.672 423 G HN 1.076 nan 8.290 nan 0.000 0.483 427 T N 0.392 115.007 114.554 0.102 0.000 2.649 427 T HA -0.214 4.129 4.350 -0.011 0.000 0.268 427 T C 1.638 176.362 174.700 0.041 0.000 1.036 427 T CA 2.334 64.523 62.100 0.148 0.000 1.157 427 T CB -0.285 68.571 68.868 -0.020 0.000 0.861 427 T HN 0.925 nan 8.240 nan 0.000 0.445 428 G N 1.150 109.954 108.800 0.007 0.000 2.440 428 G HA2 -0.240 3.714 3.960 -0.011 0.000 0.218 428 G HA3 -0.240 3.714 3.960 -0.011 0.000 0.218 428 G C 1.460 176.373 174.900 0.022 0.000 1.154 428 G CA 0.984 46.086 45.100 0.003 0.000 0.767 428 G HN 0.571 nan 8.290 nan 0.000 0.552 429 E N -0.193 120.036 120.200 0.048 0.000 2.047 429 E HA -0.085 4.258 4.350 -0.011 0.000 0.191 429 E C 2.399 179.025 176.600 0.044 0.000 0.987 429 E CA 0.813 57.245 56.400 0.055 0.000 0.799 429 E CB -0.266 29.482 29.700 0.081 0.000 0.752 429 E HN 0.325 nan 8.360 nan 0.000 0.449 430 L N 1.983 123.232 121.223 0.042 0.000 2.043 430 L HA -0.228 4.105 4.340 -0.011 0.000 0.212 430 L C 1.857 178.705 176.870 -0.037 0.000 1.075 430 L CA 1.898 56.709 54.840 -0.048 0.000 0.752 430 L CB -0.198 41.687 42.059 -0.290 0.000 0.891 430 L HN -0.057 nan 8.230 nan 0.000 0.432 431 K N -0.641 119.743 120.400 -0.025 0.000 2.097 431 K HA -0.163 4.151 4.320 -0.011 0.000 0.205 431 K C 2.186 178.795 176.600 0.016 0.000 1.050 431 K CA 1.337 57.616 56.287 -0.012 0.000 0.938 431 K CB -0.135 32.355 32.500 -0.016 0.000 0.718 431 K HN 0.341 nan 8.250 nan 0.000 0.442 432 K N 0.706 121.118 120.400 0.020 0.000 2.097 432 K HA -0.094 4.219 4.320 -0.011 0.000 0.206 432 K C 2.163 178.784 176.600 0.035 0.000 1.049 432 K CA 1.052 57.356 56.287 0.028 0.000 0.933 432 K CB -0.076 32.440 32.500 0.027 0.000 0.717 432 K HN 0.115 nan 8.250 nan 0.000 0.442 433 A N 1.387 124.228 122.820 0.035 0.000 1.865 433 A HA -0.194 4.120 4.320 -0.011 0.000 0.217 433 A C 2.038 179.655 177.584 0.054 0.000 1.191 433 A CA 1.382 53.445 52.037 0.043 0.000 0.623 433 A CB -0.649 18.377 19.000 0.043 0.000 0.826 433 A HN 0.279 nan 8.150 nan 0.000 0.444 434 L N 0.353 121.611 121.223 0.058 0.000 1.970 434 L HA -0.147 4.186 4.340 -0.011 0.000 0.212 434 L C 2.240 179.170 176.870 0.098 0.000 1.071 434 L CA 2.056 56.953 54.840 0.096 0.000 0.751 434 L CB -0.750 41.368 42.059 0.099 0.000 0.889 434 L HN 0.455 nan 8.230 nan 0.000 0.432 435 I N -0.377 120.239 120.570 0.077 0.000 2.300 435 I HA -0.331 3.832 4.170 -0.011 0.000 0.252 435 I C 2.277 178.425 176.117 0.053 0.000 1.119 435 I CA 1.576 62.916 61.300 0.067 0.000 1.384 435 I CB -0.492 37.540 38.000 0.053 0.000 1.062 435 I HN 0.446 nan 8.210 nan 0.000 0.426 436 E N -0.008 120.222 120.200 0.049 0.000 2.347 436 E HA -0.095 4.249 4.350 -0.011 0.000 0.196 436 E C 2.133 178.756 176.600 0.039 0.000 1.008 436 E CA 0.550 56.973 56.400 0.039 0.000 0.852 436 E CB 0.295 30.016 29.700 0.035 0.000 0.783 436 E HN 0.341 nan 8.360 nan 0.000 0.505 437 V N 0.510 120.456 119.914 0.054 0.000 2.436 437 V HA -0.131 3.982 4.120 -0.011 0.000 0.240 437 V C 2.089 178.194 176.094 0.017 0.000 1.040 437 V CA 0.877 63.210 62.300 0.056 0.000 1.052 437 V CB -0.223 31.666 31.823 0.109 0.000 0.707 437 V HN 0.248 nan 8.190 nan 0.000 0.469 438 L N -0.248 120.988 121.223 0.022 0.000 2.046 438 L HA -0.221 4.113 4.340 -0.011 0.000 0.208 438 L C 2.719 179.562 176.870 -0.046 0.000 1.077 438 L CA 1.624 56.432 54.840 -0.053 0.000 0.747 438 L CB -0.750 41.315 42.059 0.009 0.000 0.896 438 L HN 0.397 nan 8.230 nan 0.000 0.432 439 Q N 0.032 119.831 119.800 -0.001 0.000 2.014 439 Q HA -0.207 4.126 4.340 -0.011 0.000 0.207 439 Q C -0.360 175.638 176.000 -0.003 0.000 0.993 439 Q CA 2.076 57.883 55.803 0.005 0.000 0.850 439 Q CB -1.209 27.541 28.738 0.019 0.000 0.916 439 Q HN 0.479 nan 8.270 nan 0.000 0.417 440 P HA -0.158 nan 4.420 nan 0.000 0.216 440 P C 1.658 178.951 177.300 -0.012 0.000 1.153 440 P CA 1.004 64.103 63.100 -0.001 0.000 0.844 440 P CB -0.163 31.540 31.700 0.005 0.000 0.787 441 L N 0.009 121.205 121.223 -0.044 0.000 2.021 441 L HA -0.178 4.155 4.340 -0.011 0.000 0.215 441 L C 2.431 179.269 176.870 -0.052 0.000 1.074 441 L CA 1.972 56.767 54.840 -0.075 0.000 0.760 441 L CB -1.557 40.375 42.059 -0.212 0.000 0.889 441 L HN -0.166 nan 8.230 nan 0.000 0.433 442 I N -0.415 120.114 120.570 -0.068 0.000 2.286 442 I HA -0.218 3.946 4.170 -0.011 0.000 0.245 442 I C 2.658 178.804 176.117 0.049 0.000 1.104 442 I CA 0.979 62.267 61.300 -0.019 0.000 1.397 442 I CB -0.739 37.241 38.000 -0.035 0.000 1.072 442 I HN 0.428 nan 8.210 nan 0.000 0.417 443 A N 1.188 124.023 122.820 0.025 0.000 1.851 443 A HA -0.310 4.003 4.320 -0.011 0.000 0.216 443 A C 2.241 179.843 177.584 0.031 0.000 1.195 443 A CA 2.313 54.367 52.037 0.028 0.000 0.622 443 A CB -0.835 18.175 19.000 0.017 0.000 0.831 443 A HN 0.523 nan 8.150 nan 0.000 0.444 444 E N -0.885 119.331 120.200 0.027 0.000 2.130 444 E HA -0.315 4.028 4.350 -0.011 0.000 0.196 444 E C 1.768 178.385 176.600 0.029 0.000 0.998 444 E CA 1.988 58.401 56.400 0.022 0.000 0.806 444 E CB -0.427 29.285 29.700 0.021 0.000 0.738 444 E HN 0.805 nan 8.360 nan 0.000 0.459 445 H N 0.039 119.091 119.070 -0.030 0.000 2.357 445 H HA -0.033 4.516 4.556 -0.011 0.000 0.301 445 H C 1.957 177.269 175.328 -0.027 0.000 1.082 445 H CA 2.278 58.306 56.048 -0.032 0.000 1.342 445 H CB 0.035 29.774 29.762 -0.039 0.000 1.389 445 H HN 0.280 nan 8.280 nan 0.000 0.511 446 Q N -0.191 119.626 119.800 0.028 0.000 2.226 446 Q HA -0.104 4.230 4.340 -0.011 0.000 0.204 446 Q C 2.465 178.420 176.000 -0.076 0.000 0.975 446 Q CA 0.936 56.727 55.803 -0.021 0.000 0.866 446 Q CB -0.047 28.715 28.738 0.040 0.000 0.915 446 Q HN 0.593 nan 8.270 nan 0.000 0.440 447 A N 1.823 124.607 122.820 -0.060 0.000 1.832 447 A HA -0.173 4.140 4.320 -0.011 0.000 0.214 447 A C 2.076 179.609 177.584 -0.086 0.000 1.200 447 A CA 1.247 53.252 52.037 -0.054 0.000 0.610 447 A CB -0.455 18.526 19.000 -0.031 0.000 0.842 447 A HN 0.187 nan 8.150 nan 0.000 0.444 448 R N -0.881 119.551 120.500 -0.113 0.000 2.105 448 R HA -0.144 4.189 4.340 -0.011 0.000 0.239 448 R C 2.498 178.696 176.300 -0.172 0.000 1.135 448 R CA 1.618 57.642 56.100 -0.126 0.000 0.967 448 R CB -0.322 29.899 30.300 -0.130 0.000 0.861 448 R HN 0.592 nan 8.270 nan 0.000 0.442 449 R N 1.422 121.761 120.500 -0.269 0.000 2.073 449 R HA -0.166 4.167 4.340 -0.011 0.000 0.234 449 R C 2.168 178.387 176.300 -0.136 0.000 1.134 449 R CA 1.809 57.756 56.100 -0.255 0.000 0.952 449 R CB -0.112 29.996 30.300 -0.321 0.000 0.850 449 R HN 0.038 nan 8.270 nan 0.000 0.433 450 K N 0.619 120.958 120.400 -0.102 0.000 2.211 450 K HA -0.192 4.121 4.320 -0.011 0.000 0.204 450 K C 1.411 177.982 176.600 -0.049 0.000 1.047 450 K CA 1.727 57.977 56.287 -0.061 0.000 0.935 450 K CB -0.002 32.472 32.500 -0.043 0.000 0.728 450 K HN 0.255 nan 8.250 nan 0.000 0.452 451 E N 0.629 120.796 120.200 -0.055 0.000 2.494 451 E HA -0.005 4.338 4.350 -0.011 0.000 0.193 451 E C -0.924 175.660 176.600 -0.027 0.000 1.074 451 E CA -0.134 56.245 56.400 -0.035 0.000 0.867 451 E CB 0.479 30.160 29.700 -0.032 0.000 0.924 451 E HN 0.025 nan 8.360 nan 0.000 0.502 452 V N 2.481 122.370 119.914 -0.042 0.000 2.334 452 V HA 0.102 4.215 4.120 -0.011 0.000 0.267 452 V C 0.494 176.580 176.094 -0.014 0.000 1.040 452 V CA -0.531 61.751 62.300 -0.029 0.000 0.866 452 V CB 0.732 32.513 31.823 -0.071 0.000 1.019 452 V HN 0.188 nan 8.190 nan 0.000 0.468 453 T N 0.125 114.686 114.554 0.012 0.000 2.882 453 T HA 0.220 4.563 4.350 -0.011 0.000 0.287 453 T C 0.806 175.522 174.700 0.027 0.000 1.014 453 T CA -0.659 61.451 62.100 0.016 0.000 1.049 453 T CB 1.283 70.165 68.868 0.024 0.000 1.001 453 T HN 0.501 nan 8.240 nan 0.000 0.525 454 D N 1.031 121.444 120.400 0.021 0.000 2.149 454 D HA -0.097 4.536 4.640 -0.011 0.000 0.198 454 D C 1.884 178.214 176.300 0.049 0.000 0.990 454 D CA 1.346 55.363 54.000 0.028 0.000 0.839 454 D CB -0.183 40.631 40.800 0.023 0.000 0.948 454 D HN 0.722 nan 8.370 nan 0.000 0.460 455 E N 0.393 120.621 120.200 0.047 0.000 2.085 455 E HA -0.096 4.247 4.350 -0.011 0.000 0.194 455 E C 2.284 178.933 176.600 0.081 0.000 0.994 455 E CA 0.412 56.844 56.400 0.053 0.000 0.801 455 E CB -0.227 29.495 29.700 0.038 0.000 0.743 455 E HN 0.355 nan 8.360 nan 0.000 0.453 456 I N -0.045 120.586 120.570 0.103 0.000 2.252 456 I HA -0.226 3.937 4.170 -0.011 0.000 0.245 456 I C 1.968 178.263 176.117 0.298 0.000 1.102 456 I CA 0.665 62.079 61.300 0.191 0.000 1.385 456 I CB -0.096 38.024 38.000 0.201 0.000 1.064 456 I HN 0.019 nan 8.210 nan 0.000 0.414 457 V N 0.937 120.952 119.914 0.168 0.000 2.343 457 V HA -0.324 3.789 4.120 -0.011 0.000 0.247 457 V C 2.478 178.678 176.094 0.176 0.000 1.051 457 V CA 1.923 64.302 62.300 0.131 0.000 1.036 457 V CB -0.698 31.142 31.823 0.027 0.000 0.654 457 V HN 0.406 nan 8.190 nan 0.000 0.451 458 K N -0.166 120.315 120.400 0.135 0.000 2.097 458 K HA -0.238 4.075 4.320 -0.011 0.000 0.206 458 K C 2.252 178.935 176.600 0.138 0.000 1.049 458 K CA 1.800 58.163 56.287 0.127 0.000 0.933 458 K CB -0.088 32.467 32.500 0.092 0.000 0.717 458 K HN 0.576 nan 8.250 nan 0.000 0.442 459 E N -0.386 119.891 120.200 0.128 0.000 2.072 459 E HA -0.097 4.246 4.350 -0.011 0.000 0.190 459 E C 0.211 176.857 176.600 0.078 0.000 0.982 459 E CA 0.324 56.759 56.400 0.058 0.000 0.803 459 E CB 0.007 29.693 29.700 -0.024 0.000 0.755 459 E HN 0.084 nan 8.360 nan 0.000 0.453 463 P HA 0.220 nan 4.420 nan 0.000 0.261 463 P C -0.410 176.613 177.300 -0.461 0.000 1.183 463 P CA 0.095 62.722 63.100 -0.788 0.000 0.761 463 P CB 0.384 31.918 31.700 -0.277 0.000 0.785 464 R N 1.120 121.291 120.500 -0.548 0.000 2.728 464 R HA 0.334 4.668 4.340 -0.011 0.000 0.274 464 R C -0.913 175.187 176.300 -0.333 0.000 1.032 464 R CA -1.265 54.639 56.100 -0.327 0.000 0.866 464 R CB 0.557 30.713 30.300 -0.240 0.000 1.263 464 R HN 0.144 nan 8.270 nan 0.000 0.475 465 K N 2.378 122.631 120.400 -0.245 0.000 2.489 465 K HA 0.183 4.496 4.320 -0.011 0.000 0.278 465 K C -0.435 176.023 176.600 -0.237 0.000 1.000 465 K CA 0.102 56.246 56.287 -0.238 0.000 1.012 465 K CB 0.352 32.751 32.500 -0.169 0.000 0.903 465 K HN 0.526 nan 8.250 nan 0.000 0.485 466 L N 1.049 122.113 121.223 -0.266 0.000 2.323 466 L HA 0.287 4.621 4.340 -0.011 0.000 0.265 466 L C 1.841 178.613 176.870 -0.163 0.000 1.012 466 L CA -0.369 54.342 54.840 -0.215 0.000 0.820 466 L CB 1.387 43.301 42.059 -0.241 0.000 1.334 466 L HN 0.962 nan 8.230 nan 0.000 0.427 467 S N 1.109 116.741 115.700 -0.113 0.000 1.749 467 S HA -0.137 4.326 4.470 -0.011 0.000 0.537 467 S C 0.420 174.977 174.600 -0.073 0.000 0.914 467 S CA 3.607 61.761 58.200 -0.077 0.000 3.383 467 S CB -1.144 62.025 63.200 -0.052 0.000 2.354 467 S HN 1.544 nan 8.310 nan 0.000 0.592 468 F N -2.808 117.110 119.950 -0.053 0.000 3.449 468 F HA 0.612 5.132 4.527 -0.011 0.000 0.298 468 F C -0.408 175.386 175.800 -0.008 0.000 0.816 468 F CA 0.710 58.690 58.000 -0.033 0.000 0.818 468 F CB -0.657 38.322 39.000 -0.036 0.000 2.945 468 F HN 2.645 nan 8.300 nan 0.000 0.317 469 D N 0.000 120.398 120.400 -0.003 0.000 6.856 469 D HA 0.000 4.633 4.640 -0.011 0.000 0.175 469 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 469 D CB 0.000 40.802 40.800 0.003 0.000 0.688 469 D HN 0.000 nan 8.370 nan 0.000 0.683