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 3a3p_1_A DATA FIRST_RESID 81 DATA SEQUENCE QPAQTIPWGI ERVKAPSVWS ITDGSVSVIQ VAVLDTGVDY DHPDLAANIA DATA SEQUENCE WcVSTLRGKV STKLRDcADQ NGHGTHVIGT IAALNNDIGV VGVAPGVQIY DATA SEQUENCE SVRVLDARGS GSYSDIAIGI AQAILGPDGV ADKDGDGIIA GDPDDDAAEV DATA SEQUENCE ISMSLGGPAD DSYLYDMIIQ AYNAGIVIVA ASGNEGAPSP SYPAAYPEVI DATA SEQUENCE AVGAIDSNDN IASFSNRQPE VSAPGVDILS TYPDDSYETL MGTAMATPHV DATA SEQUENCE SGVVALIQAA YYQKYGKILP VGTFDDISKN TVRGILHITA DDLGPTGWDA DATA SEQUENCE DYGYGVVRAA LAVQAALG 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 81 Q HA 0.000 nan 4.340 nan 0.000 0.214 81 Q C 0.000 176.031 176.000 0.051 0.000 1.003 81 Q CA 0.000 55.857 55.803 0.089 0.000 1.022 81 Q CB 0.000 28.793 28.738 0.092 0.000 1.108 82 P HA 0.465 nan 4.420 nan 0.000 0.274 82 P C -0.577 176.688 177.300 -0.058 0.000 1.231 82 P CA -0.380 62.698 63.100 -0.037 0.000 0.790 82 P CB 0.508 32.145 31.700 -0.106 0.000 0.951 83 A N 1.965 124.760 122.820 -0.042 0.000 2.520 83 A HA 0.010 4.292 4.320 -0.063 0.000 0.235 83 A C 0.572 178.118 177.584 -0.063 0.000 1.065 83 A CA -0.131 51.885 52.037 -0.035 0.000 0.764 83 A CB -0.321 18.667 19.000 -0.019 0.000 1.002 83 A HN 0.712 nan 8.150 nan 0.000 0.502 84 Q N 0.573 120.346 119.800 -0.043 0.000 2.332 84 Q HA 0.363 4.665 4.340 -0.063 0.000 0.263 84 Q C -0.216 175.764 176.000 -0.033 0.000 0.979 84 Q CA 0.341 56.114 55.803 -0.051 0.000 0.885 84 Q CB 0.413 29.139 28.738 -0.020 0.000 1.218 84 Q HN 0.804 nan 8.270 nan 0.000 0.405 85 T N 1.730 116.257 114.554 -0.044 0.000 2.932 85 T HA 0.571 4.883 4.350 -0.063 0.000 0.289 85 T C 0.058 174.776 174.700 0.030 0.000 1.039 85 T CA -0.857 61.243 62.100 -0.001 0.000 1.024 85 T CB 0.903 69.770 68.868 -0.002 0.000 1.090 85 T HN 0.544 nan 8.240 nan 0.000 0.496 86 I N 2.427 123.037 120.570 0.067 0.000 2.291 86 I HA 0.292 4.424 4.170 -0.063 0.000 0.290 86 I C -2.267 173.904 176.117 0.090 0.000 1.050 86 I CA -2.265 59.094 61.300 0.099 0.000 1.245 86 I CB 0.788 38.867 38.000 0.132 0.000 1.405 86 I HN 0.356 nan 8.210 nan 0.000 0.478 87 P HA -0.101 nan 4.420 nan 0.000 0.268 87 P C 0.910 178.259 177.300 0.082 0.000 1.208 87 P CA -0.213 62.928 63.100 0.069 0.000 0.777 87 P CB 0.360 32.060 31.700 -0.001 0.000 0.875 88 W N 2.110 123.455 121.300 0.075 0.000 2.374 88 W HA -0.099 4.523 4.660 -0.063 0.000 0.288 88 W C 1.248 177.808 176.519 0.069 0.000 1.218 88 W CA 1.283 58.661 57.345 0.057 0.000 1.245 88 W CB -1.898 27.587 29.460 0.041 0.000 1.126 88 W HN 0.397 nan 8.180 nan 0.000 0.545 89 G N 2.379 110.665 108.800 -0.856 0.000 2.402 89 G HA2 -0.217 3.705 3.960 -0.063 0.000 0.216 89 G HA3 -0.217 3.705 3.960 -0.063 0.000 0.216 89 G C 1.489 176.273 174.900 -0.193 0.000 1.162 89 G CA 1.624 46.184 45.100 -0.900 0.000 0.777 89 G HN 0.130 nan 8.290 nan 0.000 0.539 90 I N 1.313 121.878 120.570 -0.009 0.000 2.208 90 I HA -0.109 4.023 4.170 -0.063 0.000 0.245 90 I C 2.590 178.718 176.117 0.019 0.000 1.097 90 I CA 0.997 62.338 61.300 0.069 0.000 1.363 90 I CB -1.055 37.009 38.000 0.106 0.000 1.051 90 I HN 0.222 nan 8.210 nan 0.000 0.413 91 E N 0.568 120.782 120.200 0.024 0.000 2.077 91 E HA -0.234 4.078 4.350 -0.063 0.000 0.193 91 E C 2.261 178.879 176.600 0.029 0.000 0.989 91 E CA 0.929 57.341 56.400 0.020 0.000 0.800 91 E CB -0.303 29.443 29.700 0.077 0.000 0.746 91 E HN 0.298 nan 8.360 nan 0.000 0.452 92 R N 1.391 121.932 120.500 0.067 0.000 2.081 92 R HA -0.111 4.191 4.340 -0.063 0.000 0.235 92 R C 2.225 178.537 176.300 0.020 0.000 1.131 92 R CA 1.371 57.525 56.100 0.090 0.000 0.960 92 R CB -0.670 29.732 30.300 0.168 0.000 0.856 92 R HN 0.194 nan 8.270 nan 0.000 0.436 93 V N -1.197 118.709 119.914 -0.012 0.000 3.630 93 V HA 0.190 4.272 4.120 -0.063 0.000 0.273 93 V C -0.210 175.873 176.094 -0.018 0.000 1.248 93 V CA 0.045 62.344 62.300 -0.002 0.000 1.170 93 V CB -0.687 31.156 31.823 0.033 0.000 0.899 93 V HN 0.272 nan 8.190 nan 0.000 0.457 94 K N -0.475 119.898 120.400 -0.046 0.000 3.096 94 K HA -0.248 4.034 4.320 -0.063 0.000 0.266 94 K C 1.022 177.528 176.600 -0.157 0.000 1.043 94 K CA 0.967 57.197 56.287 -0.094 0.000 0.758 94 K CB -2.206 30.256 32.500 -0.064 0.000 1.260 94 K HN 0.876 nan 8.250 nan 0.000 0.481 95 A N 0.003 122.703 122.820 -0.201 0.000 1.874 95 A HA 0.040 4.322 4.320 -0.063 0.000 0.214 95 A C -0.531 176.488 177.584 -0.942 0.000 1.189 95 A CA 0.874 52.719 52.037 -0.319 0.000 0.615 95 A CB -0.533 18.439 19.000 -0.047 0.000 0.830 95 A HN 0.282 nan 8.150 nan 0.000 0.443 96 P HA -0.167 nan 4.420 nan 0.000 0.218 96 P C 1.750 178.502 177.300 -0.913 0.000 1.148 96 P CA 1.996 64.076 63.100 -1.699 0.000 0.822 96 P CB -0.144 31.030 31.700 -0.877 0.000 0.784 97 S N -1.651 113.747 115.700 -0.503 0.000 2.515 97 S HA -0.062 4.370 4.470 -0.063 0.000 0.231 97 S C 1.770 176.248 174.600 -0.203 0.000 0.987 97 S CA 0.784 58.826 58.200 -0.264 0.000 0.936 97 S CB -1.471 61.630 63.200 -0.164 0.000 0.766 97 S HN -0.036 nan 8.310 nan 0.000 0.528 98 V N 0.047 119.791 119.914 -0.284 0.000 2.719 98 V HA -0.012 4.070 4.120 -0.063 0.000 0.252 98 V C 2.182 178.320 176.094 0.073 0.000 1.065 98 V CA 0.867 63.113 62.300 -0.089 0.000 1.086 98 V CB -0.971 30.829 31.823 -0.038 0.000 0.700 98 V HN 0.605 nan 8.190 nan 0.000 0.467 99 W N 0.979 122.282 121.300 0.005 0.000 2.392 99 W HA -0.121 4.500 4.660 -0.066 0.000 0.279 99 W C 2.817 179.337 176.519 0.002 0.000 1.225 99 W CA 1.346 58.693 57.345 0.003 0.000 1.233 99 W CB -1.538 27.922 29.460 0.001 0.000 1.122 99 W HN 0.527 nan 8.180 nan 0.000 0.561 100 S N -0.242 115.571 115.700 0.189 0.000 2.442 100 S HA -0.139 4.293 4.470 -0.063 0.000 0.236 100 S C 1.735 176.383 174.600 0.080 0.000 1.007 100 S CA 1.140 59.406 58.200 0.110 0.000 0.965 100 S CB -0.705 62.534 63.200 0.065 0.000 0.773 100 S HN 0.233 nan 8.310 nan 0.000 0.504 101 I N 0.271 120.891 120.570 0.083 0.000 2.385 101 I HA 0.138 4.270 4.170 -0.063 0.000 0.244 101 I C 1.218 177.378 176.117 0.072 0.000 1.089 101 I CA 0.887 62.222 61.300 0.058 0.000 1.410 101 I CB 0.130 38.157 38.000 0.045 0.000 1.117 101 I HN 0.323 nan 8.210 nan 0.000 0.429 102 T N -0.357 114.266 114.554 0.114 0.000 2.942 102 T HA 0.149 4.461 4.350 -0.063 0.000 0.327 102 T C -1.178 173.624 174.700 0.171 0.000 1.360 102 T CA -0.694 61.472 62.100 0.110 0.000 1.055 102 T CB 1.344 70.263 68.868 0.085 0.000 1.261 102 T HN 0.314 nan 8.240 nan 0.000 0.485 103 D N 1.160 121.609 120.400 0.082 0.000 2.363 103 D HA 0.300 4.902 4.640 -0.063 0.000 0.214 103 D C 1.436 177.723 176.300 -0.022 0.000 1.093 103 D CA 0.654 54.644 54.000 -0.017 0.000 0.837 103 D CB -0.105 40.569 40.800 -0.209 0.000 0.948 103 D HN 1.169 nan 8.370 nan 0.000 0.507 104 G N 0.651 109.465 108.800 0.025 0.000 2.175 104 G HA2 -0.301 3.621 3.960 -0.063 0.000 0.244 104 G HA3 -0.301 3.621 3.960 -0.063 0.000 0.244 104 G C 0.640 175.530 174.900 -0.017 0.000 0.982 104 G CA 0.313 45.419 45.100 0.010 0.000 0.641 104 G HN 0.712 nan 8.290 nan 0.000 0.527 105 S N -0.103 115.584 115.700 -0.021 0.000 3.122 105 S HA 0.548 4.980 4.470 -0.063 0.000 0.249 105 S C 0.413 175.005 174.600 -0.014 0.000 1.334 105 S CA 0.070 58.254 58.200 -0.027 0.000 1.251 105 S CB 0.778 63.959 63.200 -0.031 0.000 1.034 105 S HN 0.789 nan 8.310 nan 0.000 0.478 106 V N 3.037 122.942 119.914 -0.014 0.000 2.407 106 V HA 0.230 4.312 4.120 -0.063 0.000 0.278 106 V C 1.613 177.664 176.094 -0.070 0.000 1.037 106 V CA -0.016 62.278 62.300 -0.010 0.000 0.900 106 V CB 1.076 32.918 31.823 0.031 0.000 0.983 106 V HN 0.773 nan 8.190 nan 0.000 0.459 107 S N 4.238 119.901 115.700 -0.062 0.000 2.400 107 S HA -0.141 4.291 4.470 -0.063 0.000 0.232 107 S C 1.690 176.209 174.600 -0.135 0.000 1.025 107 S CA 1.700 59.854 58.200 -0.075 0.000 0.993 107 S CB -0.211 62.966 63.200 -0.039 0.000 0.808 107 S HN 0.608 nan 8.310 nan 0.000 0.478 108 V N 1.125 120.891 119.914 -0.248 0.000 3.041 108 V HA 0.223 4.305 4.120 -0.063 0.000 0.260 108 V C 0.307 176.243 176.094 -0.264 0.000 1.105 108 V CA 0.564 62.675 62.300 -0.316 0.000 1.125 108 V CB -0.478 30.969 31.823 -0.625 0.000 0.730 108 V HN 0.439 nan 8.190 nan 0.000 0.479 109 I N 1.520 121.954 120.570 -0.227 0.000 2.325 109 I HA 0.488 4.620 4.170 -0.063 0.000 0.291 109 I C -0.270 175.731 176.117 -0.193 0.000 1.019 109 I CA 0.060 61.251 61.300 -0.182 0.000 1.302 109 I CB 0.930 38.857 38.000 -0.123 0.000 1.401 109 I HN 0.342 nan 8.210 nan 0.000 0.485 110 Q N 4.444 124.090 119.800 -0.256 0.000 2.397 110 Q HA 0.608 4.910 4.340 -0.063 0.000 0.275 110 Q C -1.019 174.801 176.000 -0.300 0.000 1.090 110 Q CA -0.629 54.940 55.803 -0.390 0.000 0.809 110 Q CB 3.105 31.303 28.738 -0.899 0.000 1.362 110 Q HN 0.373 nan 8.270 nan 0.000 0.431 111 V N 1.206 120.983 119.914 -0.229 0.000 2.384 111 V HA 0.776 4.858 4.120 -0.063 0.000 0.287 111 V C -0.596 175.464 176.094 -0.058 0.000 1.020 111 V CA -0.882 61.353 62.300 -0.108 0.000 0.850 111 V CB 1.394 33.187 31.823 -0.051 0.000 0.987 111 V HN 0.853 nan 8.190 nan 0.000 0.436 112 A N 5.227 128.058 122.820 0.018 0.000 2.309 112 A HA 0.685 4.967 4.320 -0.063 0.000 0.290 112 A C -0.382 177.260 177.584 0.097 0.000 1.206 112 A CA -0.328 51.791 52.037 0.137 0.000 0.850 112 A CB 0.581 19.708 19.000 0.212 0.000 1.118 112 A HN 0.689 nan 8.150 nan 0.000 0.523 113 V N 4.623 124.592 119.914 0.092 0.000 2.328 113 V HA 0.222 4.304 4.120 -0.063 0.000 0.278 113 V C -0.588 175.543 176.094 0.062 0.000 1.021 113 V CA -0.320 62.020 62.300 0.066 0.000 0.838 113 V CB 0.846 32.697 31.823 0.046 0.000 0.999 113 V HN 0.704 nan 8.190 nan 0.000 0.447 114 L N 5.768 127.030 121.223 0.065 0.000 2.282 114 L HA 0.577 4.879 4.340 -0.063 0.000 0.287 114 L C 0.226 177.135 176.870 0.065 0.000 1.075 114 L CA 0.920 55.793 54.840 0.055 0.000 0.839 114 L CB 0.247 42.340 42.059 0.056 0.000 1.219 114 L HN 0.707 nan 8.230 nan 0.000 0.434 115 D N -0.257 120.178 120.400 0.059 0.000 3.831 115 D HA 0.142 4.744 4.640 -0.063 0.000 0.327 115 D C 0.694 177.033 176.300 0.065 0.000 1.505 115 D CA 0.449 54.505 54.000 0.094 0.000 0.976 115 D CB 1.446 42.328 40.800 0.137 0.000 1.421 115 D HN 0.315 nan 8.370 nan 0.000 0.624 116 T N -1.191 113.415 114.554 0.088 0.000 3.129 116 T HA 0.483 4.795 4.350 -0.063 0.000 0.251 116 T C 1.038 175.752 174.700 0.024 0.000 1.117 116 T CA 1.111 63.239 62.100 0.047 0.000 1.034 116 T CB 0.107 69.009 68.868 0.056 0.000 0.968 116 T HN 0.819 nan 8.240 nan 0.000 0.526 117 G N -0.038 108.775 108.800 0.023 0.000 2.447 117 G HA2 0.190 4.112 3.960 -0.063 0.000 0.220 117 G HA3 0.190 4.112 3.960 -0.063 0.000 0.220 117 G C -1.232 173.678 174.900 0.016 0.000 1.261 117 G CA -0.449 44.656 45.100 0.008 0.000 1.000 117 G HN 1.021 nan 8.290 nan 0.000 0.515 118 V N -0.166 119.768 119.914 0.033 0.000 2.932 118 V HA 0.615 4.697 4.120 -0.063 0.000 0.307 118 V C -1.019 175.102 176.094 0.045 0.000 1.147 118 V CA -0.044 62.276 62.300 0.033 0.000 0.951 118 V CB 1.982 33.834 31.823 0.049 0.000 1.031 118 V HN 1.106 nan 8.190 nan 0.000 0.426 119 D N 4.251 124.634 120.400 -0.028 0.000 2.489 119 D HA 0.058 4.660 4.640 -0.063 0.000 0.237 119 D C 0.917 177.161 176.300 -0.093 0.000 1.212 119 D CA 0.192 54.127 54.000 -0.108 0.000 1.058 119 D CB 0.060 40.819 40.800 -0.068 0.000 1.098 119 D HN 0.652 nan 8.370 nan 0.000 0.509 120 Y N 0.888 121.188 120.300 -0.000 0.000 2.509 120 Y HA -0.025 4.487 4.550 -0.064 0.000 0.293 120 Y C 1.333 177.247 175.900 0.023 0.000 1.133 120 Y CA 0.734 58.839 58.100 0.008 0.000 1.283 120 Y CB -0.212 38.246 38.460 -0.003 0.000 1.001 120 Y HN 0.141 nan 8.280 nan 0.000 0.555 121 D N -0.901 119.321 120.400 -0.298 0.000 2.349 121 D HA -0.049 4.553 4.640 -0.063 0.000 0.214 121 D C -0.062 176.200 176.300 -0.063 0.000 1.063 121 D CA -0.336 53.590 54.000 -0.123 0.000 0.847 121 D CB -1.256 39.408 40.800 -0.227 0.000 0.933 121 D HN 0.556 nan 8.370 nan 0.000 0.513 122 H N 1.301 120.287 119.070 -0.139 0.000 3.192 122 H HA 0.004 4.522 4.556 -0.063 0.000 0.295 122 H C -1.450 173.843 175.328 -0.058 0.000 0.943 122 H CA -0.725 55.254 56.048 -0.114 0.000 1.416 122 H CB 1.075 30.760 29.762 -0.129 0.000 1.434 122 H HN -0.134 nan 8.280 nan 0.000 0.565 123 P HA -0.153 nan 4.420 nan 0.000 0.218 123 P C 0.579 178.001 177.300 0.204 0.000 1.146 123 P CA 1.390 64.537 63.100 0.079 0.000 0.813 123 P CB 0.290 31.993 31.700 0.004 0.000 0.778 124 D N -2.277 118.400 120.400 0.462 0.000 2.340 124 D HA 0.133 4.735 4.640 -0.063 0.000 0.217 124 D C 1.277 177.607 176.300 0.050 0.000 1.081 124 D CA 0.348 54.484 54.000 0.227 0.000 0.842 124 D CB -0.037 40.931 40.800 0.280 0.000 0.934 124 D HN 0.098 nan 8.370 nan 0.000 0.511 125 L N -1.271 119.989 121.223 0.062 0.000 2.806 125 L HA 0.349 4.651 4.340 -0.063 0.000 0.242 125 L C 2.200 179.093 176.870 0.038 0.000 1.068 125 L CA 0.360 55.197 54.840 -0.006 0.000 0.923 125 L CB -0.185 41.837 42.059 -0.060 0.000 1.364 125 L HN -0.100 nan 8.230 nan 0.000 0.511 126 A N 1.133 123.998 122.820 0.074 0.000 1.892 126 A HA -0.240 4.042 4.320 -0.063 0.000 0.218 126 A C 2.395 180.020 177.584 0.069 0.000 1.188 126 A CA 2.221 54.309 52.037 0.085 0.000 0.631 126 A CB -0.642 18.409 19.000 0.086 0.000 0.822 126 A HN 0.371 nan 8.150 nan 0.000 0.447 127 A N -0.562 122.286 122.820 0.046 0.000 2.070 127 A HA -0.149 4.133 4.320 -0.063 0.000 0.220 127 A C 1.711 179.311 177.584 0.028 0.000 1.159 127 A CA 1.727 53.784 52.037 0.033 0.000 0.656 127 A CB -0.454 18.555 19.000 0.015 0.000 0.800 127 A HN 0.540 nan 8.150 nan 0.000 0.453 128 N N -0.643 118.071 118.700 0.024 0.000 2.299 128 N HA 0.166 4.868 4.740 -0.063 0.000 0.187 128 N C -0.145 175.396 175.510 0.052 0.000 1.099 128 N CA 0.177 53.238 53.050 0.018 0.000 0.867 128 N CB 0.095 38.574 38.487 -0.014 0.000 0.974 128 N HN 0.452 nan 8.380 nan 0.000 0.477 129 I N 1.155 121.771 120.570 0.077 0.000 2.294 129 I HA 0.114 4.246 4.170 -0.063 0.000 0.295 129 I C 1.206 177.411 176.117 0.148 0.000 1.098 129 I CA -0.329 61.039 61.300 0.114 0.000 1.277 129 I CB 1.137 39.207 38.000 0.117 0.000 1.434 129 I HN -0.031 nan 8.210 nan 0.000 0.498 130 A N 6.347 129.299 122.820 0.220 0.000 2.030 130 A HA 0.048 4.330 4.320 -0.063 0.000 0.215 130 A C 0.203 178.000 177.584 0.354 0.000 1.164 130 A CA 0.569 52.769 52.037 0.271 0.000 0.697 130 A CB 0.196 19.400 19.000 0.339 0.000 0.827 130 A HN 0.712 nan 8.150 nan 0.000 0.457 131 W N -2.323 119.043 121.300 0.109 0.000 3.571 131 W HA 0.503 5.124 4.660 -0.065 0.000 0.294 131 W C -2.032 174.464 176.519 -0.039 0.000 1.257 131 W CA -1.436 55.872 57.345 -0.062 0.000 1.206 131 W CB 0.890 30.123 29.460 -0.379 0.000 1.325 131 W HN -0.001 nan 8.180 nan 0.000 0.546 132 c N 6.572 124.941 118.600 -0.384 0.000 2.397 132 c HA 0.856 5.388 4.570 -0.063 0.000 0.325 132 c C -1.233 172.425 174.090 -0.720 0.000 1.201 132 c CA -0.499 55.581 56.329 -0.415 0.000 1.377 132 c CB 0.291 42.666 42.510 -0.225 0.000 2.038 132 c HN 0.552 nan 8.230 nan 0.000 0.457 133 V N 4.800 124.277 119.914 -0.729 0.000 3.049 133 V HA 0.887 4.969 4.120 -0.063 0.000 0.309 133 V C -0.596 175.281 176.094 -0.362 0.000 1.148 133 V CA -0.001 61.888 62.300 -0.685 0.000 0.990 133 V CB 2.623 33.730 31.823 -1.193 0.000 1.039 133 V HN 0.902 nan 8.190 nan 0.000 0.430 134 S N 1.602 117.159 115.700 -0.237 0.000 2.536 134 S HA 0.633 5.065 4.470 -0.063 0.000 0.287 134 S C 0.230 174.774 174.600 -0.094 0.000 1.101 134 S CA 0.227 58.346 58.200 -0.136 0.000 0.950 134 S CB 1.831 64.975 63.200 -0.094 0.000 1.056 134 S HN 1.248 nan 8.310 nan 0.000 0.481 135 T N 2.025 116.546 114.554 -0.056 0.000 3.132 135 T HA 0.371 4.683 4.350 -0.063 0.000 0.274 135 T C 0.394 175.093 174.700 -0.002 0.000 1.011 135 T CA -0.308 61.779 62.100 -0.021 0.000 0.899 135 T CB -0.515 68.352 68.868 -0.002 0.000 1.089 135 T HN 0.502 nan 8.240 nan 0.000 0.543 136 L N 2.022 123.240 121.223 -0.008 0.000 2.540 136 L HA 0.280 4.582 4.340 -0.063 0.000 0.276 136 L C 0.951 177.825 176.870 0.007 0.000 1.212 136 L CA 0.026 54.868 54.840 0.004 0.000 0.893 136 L CB -0.058 41.999 42.059 -0.002 0.000 1.138 136 L HN 0.431 nan 8.230 nan 0.000 0.491 137 R N 1.870 122.380 120.500 0.016 0.000 3.878 137 R HA -0.186 4.116 4.340 -0.063 0.000 0.330 137 R C 0.975 177.282 176.300 0.012 0.000 1.186 137 R CA 0.427 56.535 56.100 0.013 0.000 0.885 137 R CB -2.130 28.174 30.300 0.006 0.000 1.377 137 R HN 1.137 nan 8.270 nan 0.000 0.523 138 G N 0.456 109.267 108.800 0.018 0.000 2.153 138 G HA2 -0.395 3.527 3.960 -0.063 0.000 0.252 138 G HA3 -0.395 3.527 3.960 -0.063 0.000 0.252 138 G C -0.117 174.789 174.900 0.010 0.000 0.994 138 G CA 0.970 46.080 45.100 0.017 0.000 0.698 138 G HN 0.578 nan 8.290 nan 0.000 0.521 139 K N -0.873 119.530 120.400 0.005 0.000 2.324 139 K HA 0.777 5.059 4.320 -0.063 0.000 0.253 139 K C -0.456 176.142 176.600 -0.004 0.000 0.932 139 K CA -1.214 55.074 56.287 0.002 0.000 0.799 139 K CB 2.998 35.497 32.500 -0.002 0.000 1.154 139 K HN 0.096 nan 8.250 nan 0.000 0.425 140 V N 2.109 122.023 119.914 -0.000 0.000 2.406 140 V HA 0.364 4.446 4.120 -0.063 0.000 0.272 140 V C -0.462 175.623 176.094 -0.015 0.000 1.043 140 V CA -0.385 61.910 62.300 -0.007 0.000 0.915 140 V CB 0.985 32.819 31.823 0.018 0.000 0.988 140 V HN 0.888 nan 8.190 nan 0.000 0.466 141 S N 2.958 118.631 115.700 -0.045 0.000 2.538 141 S HA 0.451 4.883 4.470 -0.063 0.000 0.288 141 S C 0.271 174.817 174.600 -0.091 0.000 1.108 141 S CA -0.302 57.869 58.200 -0.049 0.000 0.971 141 S CB 2.110 65.283 63.200 -0.045 0.000 1.041 141 S HN 0.732 nan 8.310 nan 0.000 0.483 142 T N 3.191 117.706 114.554 -0.065 0.000 3.085 142 T HA 0.293 4.605 4.350 -0.063 0.000 0.264 142 T C 0.054 174.696 174.700 -0.097 0.000 1.019 142 T CA 0.010 62.057 62.100 -0.089 0.000 0.910 142 T CB -0.178 68.718 68.868 0.047 0.000 1.059 142 T HN 0.482 nan 8.240 nan 0.000 0.542 143 K N 1.500 121.849 120.400 -0.085 0.000 2.322 143 K HA 0.275 4.557 4.320 -0.063 0.000 0.283 143 K C 1.052 177.574 176.600 -0.129 0.000 1.042 143 K CA -0.302 55.933 56.287 -0.088 0.000 0.958 143 K CB 1.094 33.560 32.500 -0.055 0.000 0.984 143 K HN 0.185 nan 8.250 nan 0.000 0.473 144 L N 2.463 123.575 121.223 -0.185 0.000 2.043 144 L HA -0.251 4.051 4.340 -0.063 0.000 0.212 144 L C 2.576 179.393 176.870 -0.089 0.000 1.075 144 L CA 1.470 56.129 54.840 -0.301 0.000 0.752 144 L CB -0.440 41.293 42.059 -0.544 0.000 0.891 144 L HN 0.684 nan 8.230 nan 0.000 0.432 145 R N 0.195 120.677 120.500 -0.029 0.000 2.103 145 R HA -0.202 4.100 4.340 -0.063 0.000 0.242 145 R C 1.674 177.980 176.300 0.009 0.000 1.142 145 R CA 2.047 58.160 56.100 0.021 0.000 0.960 145 R CB -0.078 30.226 30.300 0.006 0.000 0.858 145 R HN 0.380 nan 8.270 nan 0.000 0.439 146 D N -0.867 119.518 120.400 -0.024 0.000 2.271 146 D HA -0.064 4.538 4.640 -0.063 0.000 0.206 146 D C 1.807 178.084 176.300 -0.039 0.000 0.967 146 D CA 1.026 55.008 54.000 -0.030 0.000 0.867 146 D CB 0.036 40.811 40.800 -0.043 0.000 0.960 146 D HN 0.475 nan 8.370 nan 0.000 0.509 147 c N 0.511 119.077 118.600 -0.057 0.000 2.634 147 c HA 0.631 5.163 4.570 -0.063 0.000 0.268 147 c C 1.407 175.502 174.090 0.007 0.000 1.322 147 c CA -0.520 55.768 56.329 -0.069 0.000 1.737 147 c CB -0.824 41.598 42.510 -0.147 0.000 1.976 147 c HN 0.107 nan 8.230 nan 0.000 0.547 148 A N 1.929 124.797 122.820 0.079 0.000 2.520 148 A HA 0.323 4.605 4.320 -0.063 0.000 0.235 148 A C 0.028 177.641 177.584 0.049 0.000 1.065 148 A CA 0.347 52.475 52.037 0.151 0.000 0.764 148 A CB -0.034 19.088 19.000 0.205 0.000 1.002 148 A HN 0.596 nan 8.150 nan 0.000 0.502 149 D N 0.894 121.306 120.400 0.020 0.000 2.371 149 D HA 0.137 4.739 4.640 -0.063 0.000 0.256 149 D C 0.710 176.985 176.300 -0.041 0.000 1.193 149 D CA 0.461 54.448 54.000 -0.021 0.000 0.881 149 D CB 0.667 41.434 40.800 -0.055 0.000 1.143 149 D HN 0.531 nan 8.370 nan 0.000 0.473 150 Q N 2.602 122.384 119.800 -0.031 0.000 2.282 150 Q HA 0.067 4.369 4.340 -0.063 0.000 0.206 150 Q C 0.836 176.811 176.000 -0.042 0.000 0.878 150 Q CA -0.160 55.622 55.803 -0.035 0.000 0.944 150 Q CB 0.759 29.487 28.738 -0.017 0.000 1.100 150 Q HN 0.453 nan 8.270 nan 0.000 0.509 151 N N -0.688 117.982 118.700 -0.049 0.000 2.672 151 N HA 0.004 4.706 4.740 -0.063 0.000 0.229 151 N C 1.133 176.587 175.510 -0.093 0.000 1.043 151 N CA 1.462 54.493 53.050 -0.032 0.000 0.932 151 N CB 1.345 39.837 38.487 0.009 0.000 1.500 151 N HN 0.232 nan 8.380 nan 0.000 0.445 152 G N 0.300 109.002 108.800 -0.164 0.000 2.428 152 G HA2 -0.215 3.707 3.960 -0.063 0.000 0.199 152 G HA3 -0.215 3.707 3.960 -0.063 0.000 0.199 152 G C 0.892 175.770 174.900 -0.037 0.000 1.005 152 G CA 0.413 45.229 45.100 -0.473 0.000 0.671 152 G HN 0.515 nan 8.290 nan 0.000 0.485 153 H N 1.420 120.507 119.070 0.028 0.000 2.321 153 H HA -0.061 4.457 4.556 -0.064 0.000 0.300 153 H C 2.731 178.115 175.328 0.094 0.000 1.087 153 H CA 2.664 58.773 56.048 0.102 0.000 1.319 153 H CB -0.540 29.257 29.762 0.058 0.000 1.379 153 H HN 0.423 nan 8.280 nan 0.000 0.501 154 G N -0.346 108.549 108.800 0.160 0.000 2.446 154 G HA2 -0.278 3.644 3.960 -0.063 0.000 0.217 154 G HA3 -0.278 3.644 3.960 -0.063 0.000 0.217 154 G C 1.792 176.703 174.900 0.019 0.000 1.168 154 G CA 1.417 46.565 45.100 0.080 0.000 0.771 154 G HN 0.421 nan 8.290 nan 0.000 0.551 155 T N -0.335 114.217 114.554 -0.002 0.000 2.746 155 T HA -0.129 4.183 4.350 -0.063 0.000 0.267 155 T C 2.012 176.698 174.700 -0.022 0.000 1.039 155 T CA 1.299 63.373 62.100 -0.043 0.000 1.142 155 T CB -0.366 68.444 68.868 -0.097 0.000 0.866 155 T HN 0.405 nan 8.240 nan 0.000 0.444 156 H N 0.565 119.620 119.070 -0.025 0.000 2.299 156 H HA -0.012 4.506 4.556 -0.064 0.000 0.302 156 H C 2.320 177.597 175.328 -0.085 0.000 1.078 156 H CA 1.433 57.480 56.048 -0.001 0.000 1.323 156 H CB -0.349 29.462 29.762 0.082 0.000 1.381 156 H HN 0.145 nan 8.280 nan 0.000 0.498 157 V N 1.333 121.251 119.914 0.007 0.000 2.332 157 V HA -0.252 3.830 4.120 -0.063 0.000 0.248 157 V C 2.841 178.886 176.094 -0.081 0.000 1.055 157 V CA 1.750 64.016 62.300 -0.056 0.000 1.038 157 V CB -0.511 31.267 31.823 -0.074 0.000 0.651 157 V HN 0.340 nan 8.190 nan 0.000 0.450 158 I N 0.583 121.112 120.570 -0.068 0.000 2.315 158 I HA -0.145 3.987 4.170 -0.063 0.000 0.248 158 I C 2.506 178.552 176.117 -0.117 0.000 1.117 158 I CA 1.600 62.857 61.300 -0.072 0.000 1.404 158 I CB -0.744 37.229 38.000 -0.045 0.000 1.071 158 I HN 0.402 nan 8.210 nan 0.000 0.419 159 G N -0.193 108.507 108.800 -0.166 0.000 2.443 159 G HA2 -0.175 3.747 3.960 -0.063 0.000 0.219 159 G HA3 -0.175 3.747 3.960 -0.063 0.000 0.219 159 G C 1.635 176.416 174.900 -0.199 0.000 1.131 159 G CA 1.108 46.091 45.100 -0.196 0.000 0.775 159 G HN 0.272 nan 8.290 nan 0.000 0.547 160 T N 1.250 115.660 114.554 -0.240 0.000 2.821 160 T HA -0.001 4.311 4.350 -0.063 0.000 0.267 160 T C 2.357 176.916 174.700 -0.235 0.000 1.046 160 T CA 0.735 62.657 62.100 -0.296 0.000 1.139 160 T CB -0.077 68.551 68.868 -0.400 0.000 0.871 160 T HN 0.275 nan 8.240 nan 0.000 0.454 161 I N 0.690 121.163 120.570 -0.162 0.000 2.233 161 I HA -0.005 4.127 4.170 -0.063 0.000 0.243 161 I C 2.093 178.160 176.117 -0.084 0.000 1.093 161 I CA 1.164 62.403 61.300 -0.101 0.000 1.380 161 I CB -0.072 37.888 38.000 -0.066 0.000 1.067 161 I HN 0.171 nan 8.210 nan 0.000 0.413 162 A N 0.118 122.879 122.820 -0.098 0.000 2.622 162 A HA 0.650 4.932 4.320 -0.063 0.000 0.283 162 A C 0.582 178.101 177.584 -0.108 0.000 0.998 162 A CA -0.188 51.792 52.037 -0.095 0.000 0.985 162 A CB -0.214 18.744 19.000 -0.070 0.000 1.236 162 A HN 0.154 nan 8.150 nan 0.000 0.559 163 A N 0.443 123.192 122.820 -0.118 0.000 2.540 163 A HA 0.495 4.777 4.320 -0.063 0.000 0.239 163 A C 0.300 177.813 177.584 -0.119 0.000 1.061 163 A CA 0.175 52.148 52.037 -0.106 0.000 0.758 163 A CB -0.182 18.767 19.000 -0.086 0.000 0.991 163 A HN 0.566 nan 8.150 nan 0.000 0.502 164 L N 1.803 122.972 121.223 -0.090 0.000 2.439 164 L HA 0.102 4.404 4.340 -0.063 0.000 0.269 164 L C 0.863 177.646 176.870 -0.145 0.000 1.179 164 L CA -0.342 54.429 54.840 -0.115 0.000 0.828 164 L CB 0.303 42.327 42.059 -0.057 0.000 1.106 164 L HN 0.776 nan 8.230 nan 0.000 0.467 165 N N 2.501 121.071 118.700 -0.217 0.000 2.469 165 N HA 0.172 4.874 4.740 -0.063 0.000 0.239 165 N C -0.943 174.498 175.510 -0.115 0.000 1.053 165 N CA -0.217 52.698 53.050 -0.224 0.000 0.937 165 N CB -0.133 38.118 38.487 -0.393 0.000 1.163 165 N HN 0.742 nan 8.380 nan 0.000 0.509 166 N N 1.134 119.796 118.700 -0.062 0.000 3.662 166 N HA 0.262 4.964 4.740 -0.063 0.000 0.343 166 N C -0.560 174.944 175.510 -0.010 0.000 1.583 166 N CA -0.420 52.613 53.050 -0.028 0.000 0.710 166 N CB 0.348 38.826 38.487 -0.016 0.000 2.746 166 N HN 0.031 nan 8.380 nan 0.000 0.577 167 D N -0.355 120.046 120.400 0.001 0.000 2.340 167 D HA 0.268 4.870 4.640 -0.063 0.000 0.217 167 D C 0.087 176.389 176.300 0.003 0.000 1.081 167 D CA 0.286 54.288 54.000 0.004 0.000 0.842 167 D CB 0.573 41.377 40.800 0.006 0.000 0.934 167 D HN 0.526 nan 8.370 nan 0.000 0.511 168 I N -4.415 116.161 120.570 0.009 0.000 3.002 168 I HA 0.666 4.798 4.170 -0.063 0.000 0.310 168 I C 0.984 177.090 176.117 -0.018 0.000 1.087 168 I CA -0.789 60.518 61.300 0.010 0.000 1.017 168 I CB 2.210 40.252 38.000 0.070 0.000 1.226 168 I HN 0.010 nan 8.210 nan 0.000 0.443 169 G N 2.399 111.109 108.800 -0.149 0.000 2.561 169 G HA2 -0.178 3.744 3.960 -0.063 0.000 0.289 169 G HA3 -0.178 3.744 3.960 -0.063 0.000 0.289 169 G C 0.135 174.868 174.900 -0.278 0.000 1.169 169 G CA 1.205 46.047 45.100 -0.429 0.000 0.980 169 G HN 1.759 nan 8.290 nan 0.000 0.550 170 V N -3.040 116.832 119.914 -0.070 0.000 3.624 170 V HA 0.951 5.032 4.120 -0.063 0.000 0.297 170 V C 0.255 176.339 176.094 -0.016 0.000 1.319 170 V CA 0.107 62.384 62.300 -0.038 0.000 0.990 170 V CB 1.132 32.950 31.823 -0.008 0.000 1.247 170 V HN 2.246 nan 8.190 nan 0.000 0.476 171 V N -0.427 119.479 119.914 -0.013 0.000 2.891 171 V HA 0.841 4.922 4.120 -0.063 0.000 0.304 171 V C 0.216 176.293 176.094 -0.029 0.000 1.171 171 V CA 0.521 62.791 62.300 -0.050 0.000 0.943 171 V CB 1.487 33.279 31.823 -0.053 0.000 1.037 171 V HN 1.539 nan 8.190 nan 0.000 0.427 172 G N 3.224 111.970 108.800 -0.091 0.000 2.547 172 G HA2 0.451 4.373 3.960 -0.063 0.000 0.291 172 G HA3 0.451 4.373 3.960 -0.063 0.000 0.291 172 G C 0.949 175.893 174.900 0.073 0.000 1.211 172 G CA 0.213 45.278 45.100 -0.059 0.000 0.950 172 G HN 0.924 nan 8.290 nan 0.000 0.504 173 V N 0.588 120.549 119.914 0.079 0.000 2.332 173 V HA -0.041 4.041 4.120 -0.063 0.000 0.248 173 V C 1.961 178.240 176.094 0.308 0.000 1.055 173 V CA 2.297 64.729 62.300 0.220 0.000 1.038 173 V CB -0.605 31.277 31.823 0.099 0.000 0.651 173 V HN 0.835 nan 8.190 nan 0.000 0.450 174 A N 0.163 123.041 122.820 0.096 0.000 2.978 174 A HA 0.557 4.839 4.320 -0.063 0.000 0.341 174 A C -1.553 175.958 177.584 -0.121 0.000 1.105 174 A CA -1.008 51.048 52.037 0.032 0.000 0.819 174 A CB 0.431 19.448 19.000 0.028 0.000 1.080 174 A HN 0.320 nan 8.150 nan 0.000 0.476 175 P HA -0.031 nan 4.420 nan 0.000 0.234 175 P C 1.103 178.257 177.300 -0.243 0.000 1.167 175 P CA 1.494 64.389 63.100 -0.342 0.000 0.763 175 P CB 0.239 31.558 31.700 -0.635 0.000 0.835 176 G N -0.566 108.115 108.800 -0.197 0.000 3.159 176 G HA2 0.117 4.039 3.960 -0.063 0.000 0.232 176 G HA3 0.117 4.039 3.960 -0.063 0.000 0.232 176 G C 0.092 174.945 174.900 -0.079 0.000 1.116 176 G CA 0.032 45.059 45.100 -0.123 0.000 0.767 176 G HN 0.217 nan 8.290 nan 0.000 0.547 177 V N 0.914 120.783 119.914 -0.074 0.000 2.686 177 V HA 0.232 4.314 4.120 -0.063 0.000 0.295 177 V C 0.082 176.142 176.094 -0.056 0.000 1.055 177 V CA -0.477 61.787 62.300 -0.060 0.000 1.050 177 V CB 1.256 33.047 31.823 -0.053 0.000 0.984 177 V HN 0.431 nan 8.190 nan 0.000 0.482 178 Q N 5.459 125.222 119.800 -0.062 0.000 2.332 178 Q HA 0.358 4.660 4.340 -0.063 0.000 0.263 178 Q C -0.678 175.283 176.000 -0.066 0.000 0.979 178 Q CA -0.034 55.741 55.803 -0.045 0.000 0.885 178 Q CB 1.066 29.768 28.738 -0.060 0.000 1.218 178 Q HN 0.530 nan 8.270 nan 0.000 0.405 179 I N 2.930 123.509 120.570 0.015 0.000 2.404 179 I HA 0.216 4.348 4.170 -0.063 0.000 0.293 179 I C -0.799 175.469 176.117 0.252 0.000 0.992 179 I CA -0.800 60.532 61.300 0.054 0.000 1.149 179 I CB 0.902 38.935 38.000 0.055 0.000 1.315 179 I HN 0.529 nan 8.210 nan 0.000 0.446 180 Y N 3.422 123.788 120.300 0.109 0.000 2.367 180 Y HA 0.225 4.738 4.550 -0.061 0.000 0.342 180 Y C 0.902 176.820 175.900 0.030 0.000 0.979 180 Y CA -1.114 57.076 58.100 0.151 0.000 1.161 180 Y CB 1.378 40.003 38.460 0.275 0.000 1.155 180 Y HN 0.439 nan 8.280 nan 0.000 0.503 181 S N 3.733 119.494 115.700 0.103 0.000 2.430 181 S HA 0.548 4.980 4.470 -0.063 0.000 0.289 181 S C -0.813 173.718 174.600 -0.115 0.000 1.143 181 S CA -0.517 57.686 58.200 0.005 0.000 1.067 181 S CB -0.161 63.039 63.200 -0.000 0.000 0.964 181 S HN 0.348 nan 8.310 nan 0.000 0.485 182 V N 7.151 127.022 119.914 -0.071 0.000 2.313 182 V HA 0.418 4.500 4.120 -0.063 0.000 0.278 182 V C 0.376 176.429 176.094 -0.068 0.000 1.017 182 V CA -0.843 61.383 62.300 -0.125 0.000 0.823 182 V CB 0.840 32.626 31.823 -0.062 0.000 1.010 182 V HN 0.853 nan 8.190 nan 0.000 0.443 183 R N 4.036 124.482 120.500 -0.090 0.000 2.248 183 R HA 0.339 4.641 4.340 -0.063 0.000 0.337 183 R C 0.645 176.929 176.300 -0.027 0.000 1.085 183 R CA -0.007 56.067 56.100 -0.043 0.000 0.934 183 R CB 0.890 31.162 30.300 -0.046 0.000 1.034 183 R HN 0.680 nan 8.270 nan 0.000 0.465 184 V N 2.685 122.599 119.914 -0.000 0.000 3.645 184 V HA 0.323 4.405 4.120 -0.063 0.000 0.275 184 V C 0.157 176.265 176.094 0.023 0.000 1.356 184 V CA -0.073 62.237 62.300 0.015 0.000 1.051 184 V CB -0.074 31.765 31.823 0.027 0.000 0.828 184 V HN 0.445 nan 8.190 nan 0.000 0.441 185 L N 2.428 123.662 121.223 0.017 0.000 2.334 185 L HA 0.622 4.924 4.340 -0.063 0.000 0.276 185 L C -0.161 176.712 176.870 0.005 0.000 1.014 185 L CA -0.801 54.046 54.840 0.012 0.000 0.815 185 L CB 1.736 43.795 42.059 0.001 0.000 1.268 185 L HN 0.317 nan 8.230 nan 0.000 0.428 186 D N 1.550 121.952 120.400 0.003 0.000 2.478 186 D HA 0.228 4.830 4.640 -0.063 0.000 0.274 186 D C 1.095 177.391 176.300 -0.005 0.000 1.234 186 D CA -0.147 53.853 54.000 -0.000 0.000 1.069 186 D CB 0.643 41.445 40.800 0.002 0.000 1.113 186 D HN 0.501 nan 8.370 nan 0.000 0.571 187 A N -0.448 122.369 122.820 -0.005 0.000 1.986 187 A HA -0.242 4.040 4.320 -0.063 0.000 0.220 187 A C 2.005 179.584 177.584 -0.008 0.000 1.171 187 A CA 2.107 54.139 52.037 -0.007 0.000 0.640 187 A CB -0.870 18.126 19.000 -0.006 0.000 0.811 187 A HN 0.647 nan 8.150 nan 0.000 0.451 188 R N -1.091 119.404 120.500 -0.009 0.000 2.317 188 R HA 0.269 4.571 4.340 -0.063 0.000 0.208 188 R C 1.017 177.299 176.300 -0.030 0.000 0.914 188 R CA 0.912 57.004 56.100 -0.013 0.000 1.060 188 R CB -0.702 29.593 30.300 -0.009 0.000 1.015 188 R HN 0.927 nan 8.270 nan 0.000 0.498 189 G N 1.181 109.959 108.800 -0.037 0.000 2.147 189 G HA2 -0.325 3.597 3.960 -0.063 0.000 0.244 189 G HA3 -0.325 3.597 3.960 -0.063 0.000 0.244 189 G C -0.120 174.741 174.900 -0.065 0.000 1.005 189 G CA 0.484 45.537 45.100 -0.079 0.000 0.713 189 G HN 0.640 nan 8.290 nan 0.000 0.515 190 S N -0.691 114.994 115.700 -0.026 0.000 2.537 190 S HA 0.897 5.329 4.470 -0.063 0.000 0.301 190 S C 0.184 174.796 174.600 0.020 0.000 1.092 190 S CA 0.581 58.780 58.200 -0.002 0.000 1.048 190 S CB 2.286 65.487 63.200 0.002 0.000 1.053 190 S HN 1.806 nan 8.310 nan 0.000 0.501 191 G N 1.225 110.055 108.800 0.050 0.000 2.659 191 G HA2 0.558 4.480 3.960 -0.063 0.000 0.296 191 G HA3 0.558 4.480 3.960 -0.063 0.000 0.296 191 G C -0.721 174.256 174.900 0.129 0.000 1.369 191 G CA -0.534 44.610 45.100 0.074 0.000 0.937 191 G HN 1.210 nan 8.290 nan 0.000 0.485 192 S N 0.434 116.213 115.700 0.131 0.000 2.562 192 S HA 0.309 4.741 4.470 -0.063 0.000 0.275 192 S C 0.781 175.559 174.600 0.297 0.000 1.281 192 S CA -0.620 57.691 58.200 0.185 0.000 1.045 192 S CB 1.033 64.307 63.200 0.124 0.000 0.962 192 S HN 0.575 nan 8.310 nan 0.000 0.503 193 Y N 1.782 122.150 120.300 0.112 0.000 2.207 193 Y HA -0.225 4.287 4.550 -0.062 0.000 0.287 193 Y C 3.106 179.151 175.900 0.240 0.000 1.156 193 Y CA 1.124 59.309 58.100 0.140 0.000 1.182 193 Y CB -0.236 38.304 38.460 0.133 0.000 0.979 193 Y HN 0.942 nan 8.280 nan 0.000 0.521 194 S N -0.031 115.936 115.700 0.444 0.000 2.359 194 S HA -0.228 4.204 4.470 -0.063 0.000 0.224 194 S C 1.491 176.221 174.600 0.216 0.000 1.035 194 S CA 1.699 60.100 58.200 0.335 0.000 1.018 194 S CB -0.552 62.732 63.200 0.141 0.000 0.876 194 S HN 0.378 nan 8.310 nan 0.000 0.448 195 D N 1.703 122.197 120.400 0.157 0.000 2.178 195 D HA 0.056 4.658 4.640 -0.063 0.000 0.201 195 D C 1.906 178.261 176.300 0.091 0.000 0.980 195 D CA 0.956 55.017 54.000 0.100 0.000 0.842 195 D CB -0.417 40.426 40.800 0.073 0.000 0.948 195 D HN 0.486 nan 8.370 nan 0.000 0.472 196 I N 1.180 121.810 120.570 0.100 0.000 2.202 196 I HA -0.231 3.901 4.170 -0.063 0.000 0.242 196 I C 2.503 178.657 176.117 0.063 0.000 1.091 196 I CA 1.002 62.334 61.300 0.053 0.000 1.368 196 I CB -0.226 37.765 38.000 -0.015 0.000 1.058 196 I HN -0.082 nan 8.210 nan 0.000 0.410 197 A N 1.031 123.915 122.820 0.107 0.000 1.908 197 A HA -0.195 4.087 4.320 -0.063 0.000 0.218 197 A C 2.305 179.961 177.584 0.120 0.000 1.181 197 A CA 1.676 53.791 52.037 0.129 0.000 0.627 197 A CB -0.905 18.256 19.000 0.268 0.000 0.818 197 A HN 0.418 nan 8.150 nan 0.000 0.445 198 I N -0.466 120.175 120.570 0.117 0.000 2.315 198 I HA -0.159 3.973 4.170 -0.063 0.000 0.248 198 I C 2.664 178.824 176.117 0.071 0.000 1.117 198 I CA 0.903 62.255 61.300 0.088 0.000 1.404 198 I CB -0.624 37.419 38.000 0.071 0.000 1.071 198 I HN 0.399 nan 8.210 nan 0.000 0.419 199 G N 1.442 110.277 108.800 0.060 0.000 2.440 199 G HA2 -0.217 3.705 3.960 -0.063 0.000 0.218 199 G HA3 -0.217 3.705 3.960 -0.063 0.000 0.218 199 G C 1.692 176.636 174.900 0.074 0.000 1.154 199 G CA 0.680 45.807 45.100 0.046 0.000 0.767 199 G HN 0.309 nan 8.290 nan 0.000 0.552 200 I N 1.411 122.028 120.570 0.078 0.000 2.226 200 I HA -0.175 3.957 4.170 -0.063 0.000 0.245 200 I C 3.286 179.464 176.117 0.102 0.000 1.100 200 I CA 0.995 62.349 61.300 0.089 0.000 1.374 200 I CB -0.194 37.852 38.000 0.076 0.000 1.057 200 I HN 0.240 nan 8.210 nan 0.000 0.413 201 A N 0.063 122.941 122.820 0.096 0.000 1.908 201 A HA -0.240 4.042 4.320 -0.063 0.000 0.218 201 A C 2.256 179.916 177.584 0.126 0.000 1.181 201 A CA 1.378 53.473 52.037 0.098 0.000 0.627 201 A CB -0.475 18.577 19.000 0.085 0.000 0.818 201 A HN 0.382 nan 8.150 nan 0.000 0.445 202 Q N -0.398 119.488 119.800 0.145 0.000 2.135 202 Q HA -0.175 4.127 4.340 -0.063 0.000 0.204 202 Q C 2.362 178.559 176.000 0.329 0.000 0.981 202 Q CA 1.746 57.690 55.803 0.236 0.000 0.856 202 Q CB -0.846 27.987 28.738 0.158 0.000 0.902 202 Q HN 0.685 nan 8.270 nan 0.000 0.425 203 A N 0.288 123.270 122.820 0.269 0.000 1.969 203 A HA -0.105 4.177 4.320 -0.063 0.000 0.218 203 A C 2.138 179.864 177.584 0.236 0.000 1.169 203 A CA 0.913 53.140 52.037 0.315 0.000 0.635 203 A CB -0.473 18.667 19.000 0.232 0.000 0.810 203 A HN 0.319 nan 8.150 nan 0.000 0.445 204 I N -0.724 119.942 120.570 0.160 0.000 2.277 204 I HA -0.174 3.958 4.170 -0.063 0.000 0.243 204 I C 2.278 178.448 176.117 0.088 0.000 1.094 204 I CA 0.903 62.267 61.300 0.107 0.000 1.393 204 I CB -0.306 37.741 38.000 0.079 0.000 1.078 204 I HN 0.241 nan 8.210 nan 0.000 0.417 205 L N 0.412 121.688 121.223 0.089 0.000 2.072 205 L HA 0.108 4.410 4.340 -0.063 0.000 0.205 205 L C 1.335 178.183 176.870 -0.037 0.000 1.079 205 L CA 0.720 55.582 54.840 0.037 0.000 0.752 205 L CB -1.089 41.002 42.059 0.053 0.000 0.906 205 L HN 0.479 nan 8.230 nan 0.000 0.436 206 G N -0.550 108.219 108.800 -0.051 0.000 2.855 206 G HA2 -0.214 3.708 3.960 -0.063 0.000 0.352 206 G HA3 -0.214 3.708 3.960 -0.063 0.000 0.352 206 G C -2.078 172.250 174.900 -0.953 0.000 1.415 206 G CA -0.325 44.527 45.100 -0.414 0.000 0.871 206 G HN 0.047 nan 8.290 nan 0.000 0.543 207 P HA -0.058 nan 4.420 nan 0.000 0.217 207 P C 1.329 178.288 177.300 -0.568 0.000 1.148 207 P CA 2.037 64.265 63.100 -1.453 0.000 0.828 207 P CB -0.134 30.759 31.700 -1.344 0.000 0.783 208 D N -1.755 118.412 120.400 -0.388 0.000 2.355 208 D HA 0.040 4.642 4.640 -0.063 0.000 0.218 208 D C 1.487 177.711 176.300 -0.127 0.000 1.004 208 D CA 0.832 54.711 54.000 -0.203 0.000 0.880 208 D CB -1.090 39.620 40.800 -0.150 0.000 0.911 208 D HN 0.235 nan 8.370 nan 0.000 0.528 209 G N -0.785 107.941 108.800 -0.124 0.000 2.162 209 G HA2 -0.225 3.697 3.960 -0.063 0.000 0.260 209 G HA3 -0.225 3.697 3.960 -0.063 0.000 0.260 209 G C 0.015 174.899 174.900 -0.025 0.000 0.976 209 G CA 0.422 45.496 45.100 -0.043 0.000 0.655 209 G HN 0.456 nan 8.290 nan 0.000 0.533 210 V N -0.088 119.802 119.914 -0.040 0.000 2.588 210 V HA 0.743 4.825 4.120 -0.063 0.000 0.304 210 V C 1.180 177.264 176.094 -0.017 0.000 1.042 210 V CA 0.037 62.324 62.300 -0.022 0.000 0.877 210 V CB 1.320 33.127 31.823 -0.026 0.000 0.996 210 V HN 0.687 nan 8.190 nan 0.000 0.425 211 A N 2.998 125.817 122.820 -0.001 0.000 1.855 211 A HA -0.026 4.256 4.320 -0.063 0.000 0.215 211 A C 0.980 178.565 177.584 0.001 0.000 1.191 211 A CA 1.832 53.873 52.037 0.007 0.000 0.613 211 A CB -0.121 18.888 19.000 0.015 0.000 0.829 211 A HN 0.808 nan 8.150 nan 0.000 0.442 212 D N -1.613 118.787 120.400 -0.001 0.000 2.378 212 D HA 0.200 4.802 4.640 -0.063 0.000 0.265 212 D C 0.727 177.024 176.300 -0.005 0.000 1.229 212 D CA -0.310 53.689 54.000 -0.002 0.000 0.914 212 D CB 0.634 41.435 40.800 0.002 0.000 1.140 212 D HN 0.330 nan 8.370 nan 0.000 0.516 213 K N 1.933 122.327 120.400 -0.010 0.000 2.148 213 K HA -0.138 4.144 4.320 -0.063 0.000 0.204 213 K C 0.443 177.038 176.600 -0.008 0.000 1.050 213 K CA 1.499 57.779 56.287 -0.012 0.000 0.942 213 K CB 0.194 32.682 32.500 -0.020 0.000 0.724 213 K HN 0.222 nan 8.250 nan 0.000 0.446 214 D N -0.839 119.558 120.400 -0.004 0.000 2.340 214 D HA 0.102 4.704 4.640 -0.063 0.000 0.217 214 D C 0.912 177.212 176.300 0.000 0.000 1.081 214 D CA 0.436 54.435 54.000 -0.002 0.000 0.842 214 D CB 0.200 41.001 40.800 0.001 0.000 0.934 214 D HN 0.382 nan 8.370 nan 0.000 0.511 215 G N 2.009 110.809 108.800 0.000 0.000 2.203 215 G HA2 -0.325 3.597 3.960 -0.063 0.000 0.263 215 G HA3 -0.325 3.597 3.960 -0.063 0.000 0.263 215 G C 0.360 175.261 174.900 0.003 0.000 1.012 215 G CA 0.640 45.741 45.100 0.001 0.000 0.749 215 G HN 0.551 nan 8.290 nan 0.000 0.512 216 D N -1.214 119.189 120.400 0.004 0.000 2.349 216 D HA 0.379 4.981 4.640 -0.063 0.000 0.214 216 D C 1.830 178.133 176.300 0.005 0.000 1.063 216 D CA 0.449 54.452 54.000 0.006 0.000 0.847 216 D CB -0.440 40.365 40.800 0.008 0.000 0.933 216 D HN 1.430 nan 8.370 nan 0.000 0.513 217 G N 0.345 109.148 108.800 0.004 0.000 2.184 217 G HA2 -0.280 3.642 3.960 -0.063 0.000 0.264 217 G HA3 -0.280 3.642 3.960 -0.063 0.000 0.264 217 G C 0.087 174.988 174.900 0.002 0.000 0.975 217 G CA 0.311 45.413 45.100 0.002 0.000 0.642 217 G HN 0.461 nan 8.290 nan 0.000 0.536 218 I N 0.582 121.155 120.570 0.006 0.000 2.336 218 I HA 0.518 4.650 4.170 -0.063 0.000 0.292 218 I C 1.232 177.353 176.117 0.007 0.000 0.991 218 I CA -0.875 60.431 61.300 0.008 0.000 1.227 218 I CB 1.189 39.201 38.000 0.020 0.000 1.366 218 I HN 0.005 nan 8.210 nan 0.000 0.466 219 I N 3.663 124.234 120.570 0.002 0.000 4.398 219 I HA 0.286 4.418 4.170 -0.063 0.000 0.240 219 I C 1.214 177.329 176.117 -0.002 0.000 1.053 219 I CA -0.158 61.143 61.300 0.002 0.000 1.750 219 I CB -0.140 37.862 38.000 0.004 0.000 1.561 219 I HN 0.569 nan 8.210 nan 0.000 0.454 220 A N 1.210 124.026 122.820 -0.008 0.000 2.567 220 A HA 0.338 4.620 4.320 -0.063 0.000 0.240 220 A C 1.231 178.809 177.584 -0.010 0.000 1.053 220 A CA 0.944 52.971 52.037 -0.017 0.000 0.755 220 A CB -0.787 18.197 19.000 -0.026 0.000 0.978 220 A HN 1.017 nan 8.150 nan 0.000 0.507 221 G N 1.567 110.349 108.800 -0.030 0.000 2.205 221 G HA2 -0.230 3.692 3.960 -0.063 0.000 0.261 221 G HA3 -0.230 3.692 3.960 -0.063 0.000 0.261 221 G C 0.140 175.061 174.900 0.036 0.000 0.980 221 G CA 0.491 45.588 45.100 -0.005 0.000 0.632 221 G HN 1.060 nan 8.290 nan 0.000 0.533 222 D N 1.326 121.736 120.400 0.017 0.000 2.336 222 D HA 0.393 4.995 4.640 -0.063 0.000 0.249 222 D C -0.307 175.996 176.300 0.005 0.000 1.213 222 D CA -1.800 52.221 54.000 0.036 0.000 0.870 222 D CB 1.441 42.254 40.800 0.023 0.000 1.076 222 D HN 0.183 nan 8.370 nan 0.000 0.483 223 P HA -0.084 nan 4.420 nan 0.000 0.230 223 P C 0.680 177.980 177.300 0.000 0.000 1.158 223 P CA 0.534 63.635 63.100 0.002 0.000 0.769 223 P CB 0.527 32.270 31.700 0.072 0.000 0.807 224 D N -0.659 119.747 120.400 0.009 0.000 2.277 224 D HA -0.048 4.554 4.640 -0.063 0.000 0.208 224 D C 0.591 176.883 176.300 -0.014 0.000 0.962 224 D CA 0.685 54.685 54.000 -0.001 0.000 0.865 224 D CB 0.094 40.897 40.800 0.005 0.000 0.939 224 D HN 0.031 nan 8.370 nan 0.000 0.510 225 D N -0.693 119.698 120.400 -0.016 0.000 2.487 225 D HA 0.151 4.753 4.640 -0.063 0.000 0.262 225 D C -0.201 176.083 176.300 -0.027 0.000 1.130 225 D CA -0.236 53.750 54.000 -0.022 0.000 1.038 225 D CB 1.287 42.079 40.800 -0.013 0.000 1.142 225 D HN 0.164 nan 8.370 nan 0.000 0.575 226 D N -1.590 118.797 120.400 -0.023 0.000 2.650 226 D HA 0.276 4.878 4.640 -0.063 0.000 0.265 226 D C -0.124 176.231 176.300 0.091 0.000 1.339 226 D CA -0.512 53.493 54.000 0.008 0.000 0.816 226 D CB -0.156 40.614 40.800 -0.049 0.000 1.091 226 D HN 0.287 nan 8.370 nan 0.000 0.483 227 A N 0.511 123.365 122.820 0.057 0.000 2.407 227 A HA 0.616 4.898 4.320 -0.063 0.000 0.248 227 A C 0.841 178.466 177.584 0.067 0.000 1.082 227 A CA -0.075 52.020 52.037 0.098 0.000 0.785 227 A CB 0.280 19.309 19.000 0.048 0.000 1.020 227 A HN 0.468 nan 8.150 nan 0.000 0.489 228 A N 1.013 123.893 122.820 0.100 0.000 2.425 228 A HA 0.447 4.729 4.320 -0.063 0.000 0.242 228 A C 0.554 178.116 177.584 -0.037 0.000 1.077 228 A CA 0.127 52.127 52.037 -0.061 0.000 0.781 228 A CB 0.012 19.009 19.000 -0.004 0.000 1.020 228 A HN 0.842 nan 8.150 nan 0.000 0.494 229 E N -0.532 119.624 120.200 -0.073 0.000 2.460 229 E HA 0.245 4.557 4.350 -0.063 0.000 0.200 229 E C -0.554 176.033 176.600 -0.021 0.000 1.011 229 E CA 0.481 56.853 56.400 -0.046 0.000 0.912 229 E CB 0.730 30.393 29.700 -0.061 0.000 0.953 229 E HN 0.361 nan 8.360 nan 0.000 0.494 230 V N 1.176 121.081 119.914 -0.016 0.000 2.760 230 V HA 0.437 4.519 4.120 -0.063 0.000 0.309 230 V C -0.560 175.555 176.094 0.035 0.000 1.077 230 V CA -0.780 61.528 62.300 0.013 0.000 0.910 230 V CB 2.269 34.096 31.823 0.007 0.000 1.008 230 V HN -0.026 nan 8.190 nan 0.000 0.424 231 I N 2.701 123.309 120.570 0.063 0.000 2.389 231 I HA 0.479 4.611 4.170 -0.063 0.000 0.288 231 I C -0.018 176.147 176.117 0.079 0.000 0.999 231 I CA -0.101 61.247 61.300 0.079 0.000 1.129 231 I CB 1.979 40.036 38.000 0.095 0.000 1.288 231 I HN 0.624 nan 8.210 nan 0.000 0.444 232 S N 7.812 123.556 115.700 0.073 0.000 2.474 232 S HA 0.623 5.055 4.470 -0.063 0.000 0.321 232 S C -0.498 174.150 174.600 0.079 0.000 1.080 232 S CA -0.627 57.617 58.200 0.073 0.000 1.106 232 S CB 0.476 63.711 63.200 0.057 0.000 0.984 232 S HN 0.516 nan 8.310 nan 0.000 0.464 233 M N 4.141 123.792 119.600 0.086 0.000 2.016 233 M HA 0.264 4.706 4.480 -0.063 0.000 0.315 233 M C -0.056 176.303 176.300 0.098 0.000 0.930 233 M CA -0.256 55.095 55.300 0.085 0.000 0.899 233 M CB 1.460 34.104 32.600 0.072 0.000 1.401 233 M HN 0.423 nan 8.290 nan 0.000 0.386 234 S N 5.393 121.168 115.700 0.126 0.000 3.697 234 S HA 0.409 4.841 4.470 -0.063 0.000 0.207 234 S C -0.288 174.419 174.600 0.179 0.000 1.459 234 S CA -0.345 57.957 58.200 0.170 0.000 1.122 234 S CB -0.612 62.712 63.200 0.206 0.000 1.311 234 S HN 0.601 nan 8.310 nan 0.000 0.487 235 L N -2.305 118.980 121.223 0.103 0.000 2.892 235 L HA 1.020 5.321 4.340 -0.063 0.000 0.269 235 L C -0.644 176.253 176.870 0.045 0.000 1.058 235 L CA -0.846 54.030 54.840 0.060 0.000 0.923 235 L CB 1.258 43.342 42.059 0.042 0.000 1.518 235 L HN 0.280 nan 8.230 nan 0.000 0.402 236 G N -1.232 107.594 108.800 0.043 0.000 2.556 236 G HA2 0.651 4.573 3.960 -0.063 0.000 0.294 236 G HA3 0.651 4.573 3.960 -0.063 0.000 0.294 236 G C -1.382 173.585 174.900 0.112 0.000 1.516 236 G CA 0.033 45.165 45.100 0.054 0.000 0.824 236 G HN 1.195 nan 8.290 nan 0.000 0.535 237 G N -0.395 108.514 108.800 0.182 0.000 2.694 237 G HA2 0.790 4.712 3.960 -0.063 0.000 0.290 237 G HA3 0.790 4.712 3.960 -0.063 0.000 0.290 237 G C -2.110 172.958 174.900 0.281 0.000 1.386 237 G CA -1.054 44.215 45.100 0.282 0.000 0.872 237 G HN 0.434 nan 8.290 nan 0.000 0.475 238 P HA 0.217 nan 4.420 nan 0.000 0.245 238 P C 0.674 178.069 177.300 0.159 0.000 1.203 238 P CA 0.414 63.626 63.100 0.187 0.000 0.792 238 P CB 0.623 32.374 31.700 0.086 0.000 0.997 239 A N 0.832 123.708 122.820 0.095 0.000 2.331 239 A HA 0.355 4.637 4.320 -0.063 0.000 0.283 239 A C -0.330 177.103 177.584 -0.251 0.000 1.142 239 A CA -0.233 51.752 52.037 -0.087 0.000 0.812 239 A CB -0.020 18.834 19.000 -0.243 0.000 1.074 239 A HN -0.085 nan 8.150 nan 0.000 0.497 240 D N 1.976 122.070 120.400 -0.510 0.000 2.473 240 D HA 0.316 4.918 4.640 -0.063 0.000 0.226 240 D C -1.189 175.018 176.300 -0.156 0.000 1.089 240 D CA -0.241 53.365 54.000 -0.656 0.000 0.883 240 D CB 0.448 40.746 40.800 -0.837 0.000 1.029 240 D HN 0.332 nan 8.370 nan 0.000 0.517 241 D N 1.858 122.264 120.400 0.010 0.000 2.233 241 D HA 0.039 4.641 4.640 -0.063 0.000 0.240 241 D C 1.235 177.538 176.300 0.006 0.000 1.074 241 D CA -0.301 53.712 54.000 0.022 0.000 0.838 241 D CB 2.076 42.893 40.800 0.029 0.000 1.124 241 D HN 0.246 nan 8.370 nan 0.000 0.475 242 S N 2.783 118.534 115.700 0.086 0.000 2.378 242 S HA -0.305 4.127 4.470 -0.063 0.000 0.229 242 S C 1.917 176.579 174.600 0.103 0.000 1.052 242 S CA 1.836 60.109 58.200 0.122 0.000 1.084 242 S CB -0.387 62.895 63.200 0.137 0.000 0.950 242 S HN 0.645 nan 8.310 nan 0.000 0.440 243 Y N 0.829 121.181 120.300 0.088 0.000 2.314 243 Y HA 0.180 4.692 4.550 -0.063 0.000 0.293 243 Y C 2.098 178.042 175.900 0.073 0.000 1.129 243 Y CA 0.941 59.080 58.100 0.065 0.000 1.201 243 Y CB -0.858 37.639 38.460 0.061 0.000 0.999 243 Y HN 0.306 nan 8.280 nan 0.000 0.541 244 L N -0.399 120.355 121.223 -0.783 0.000 2.056 244 L HA -0.137 4.165 4.340 -0.063 0.000 0.207 244 L C 2.350 179.137 176.870 -0.138 0.000 1.078 244 L CA 1.719 56.293 54.840 -0.442 0.000 0.749 244 L CB -1.267 40.514 42.059 -0.464 0.000 0.901 244 L HN 0.365 nan 8.230 nan 0.000 0.433 245 Y N 0.784 120.891 120.300 -0.322 0.000 2.181 245 Y HA -0.238 4.273 4.550 -0.065 0.000 0.288 245 Y C 2.259 177.986 175.900 -0.288 0.000 1.146 245 Y CA 1.740 59.539 58.100 -0.501 0.000 1.164 245 Y CB -0.637 37.471 38.460 -0.586 0.000 0.982 245 Y HN 0.355 nan 8.280 nan 0.000 0.515 246 D N -0.450 119.846 120.400 -0.173 0.000 2.149 246 D HA -0.210 4.392 4.640 -0.063 0.000 0.198 246 D C 2.179 178.406 176.300 -0.121 0.000 0.990 246 D CA 1.499 55.389 54.000 -0.184 0.000 0.839 246 D CB -0.346 40.427 40.800 -0.046 0.000 0.948 246 D HN 0.350 nan 8.370 nan 0.000 0.460 247 M N 0.079 119.650 119.600 -0.049 0.000 2.132 247 M HA -0.016 4.426 4.480 -0.063 0.000 0.263 247 M C 1.904 178.198 176.300 -0.010 0.000 1.065 247 M CA 0.950 56.249 55.300 -0.001 0.000 1.122 247 M CB -0.331 32.295 32.600 0.043 0.000 1.365 247 M HN -0.070 nan 8.290 nan 0.000 0.411 248 I N -0.535 120.015 120.570 -0.033 0.000 2.208 248 I HA -0.321 3.811 4.170 -0.063 0.000 0.245 248 I C 2.117 178.229 176.117 -0.008 0.000 1.097 248 I CA 1.290 62.598 61.300 0.014 0.000 1.363 248 I CB -0.304 37.729 38.000 0.055 0.000 1.051 248 I HN 0.261 nan 8.210 nan 0.000 0.413 249 I N -0.174 120.298 120.570 -0.163 0.000 2.286 249 I HA -0.285 3.847 4.170 -0.063 0.000 0.248 249 I C 2.470 178.585 176.117 -0.002 0.000 1.115 249 I CA 0.993 62.202 61.300 -0.152 0.000 1.392 249 I CB -0.307 37.470 38.000 -0.372 0.000 1.065 249 I HN 0.298 nan 8.210 nan 0.000 0.418 250 Q N 0.391 120.182 119.800 -0.014 0.000 2.079 250 Q HA -0.133 4.169 4.340 -0.063 0.000 0.200 250 Q C 2.483 178.514 176.000 0.052 0.000 0.974 250 Q CA 1.795 57.609 55.803 0.020 0.000 0.840 250 Q CB -0.441 28.307 28.738 0.017 0.000 0.898 250 Q HN 0.564 nan 8.270 nan 0.000 0.430 251 A N -0.001 122.862 122.820 0.071 0.000 1.898 251 A HA -0.204 4.078 4.320 -0.063 0.000 0.216 251 A C 2.012 179.656 177.584 0.101 0.000 1.181 251 A CA 1.329 53.417 52.037 0.085 0.000 0.620 251 A CB -0.889 18.171 19.000 0.099 0.000 0.819 251 A HN 0.408 nan 8.150 nan 0.000 0.442 252 Y N 1.364 121.669 120.300 0.009 0.000 2.145 252 Y HA -0.213 4.301 4.550 -0.060 0.000 0.286 252 Y C 2.219 178.122 175.900 0.006 0.000 1.145 252 Y CA 2.155 60.264 58.100 0.015 0.000 1.148 252 Y CB -0.234 38.235 38.460 0.015 0.000 0.981 252 Y HN 0.327 nan 8.280 nan 0.000 0.507 253 N N 0.253 119.003 118.700 0.085 0.000 2.364 253 N HA -0.121 4.581 4.740 -0.063 0.000 0.183 253 N C 1.582 177.067 175.510 -0.041 0.000 1.022 253 N CA 1.013 54.062 53.050 -0.002 0.000 0.883 253 N CB -0.287 38.230 38.487 0.050 0.000 0.965 253 N HN 0.470 nan 8.380 nan 0.000 0.438 254 A N 0.238 123.044 122.820 -0.024 0.000 2.235 254 A HA 0.296 4.578 4.320 -0.063 0.000 0.208 254 A C 1.545 179.097 177.584 -0.054 0.000 1.172 254 A CA 0.881 52.905 52.037 -0.023 0.000 0.786 254 A CB -0.326 18.678 19.000 0.007 0.000 0.804 254 A HN 0.321 nan 8.150 nan 0.000 0.479 255 G N -1.060 107.668 108.800 -0.120 0.000 2.141 255 G HA2 -0.220 3.702 3.960 -0.063 0.000 0.242 255 G HA3 -0.220 3.702 3.960 -0.063 0.000 0.242 255 G C 0.070 174.903 174.900 -0.113 0.000 0.982 255 G CA 0.203 45.217 45.100 -0.144 0.000 0.662 255 G HN 0.485 nan 8.290 nan 0.000 0.527 256 I N 1.311 121.835 120.570 -0.075 0.000 2.371 256 I HA 0.324 4.456 4.170 -0.063 0.000 0.290 256 I C 0.945 177.064 176.117 0.004 0.000 1.028 256 I CA -0.899 60.390 61.300 -0.018 0.000 1.345 256 I CB 1.537 39.554 38.000 0.029 0.000 1.407 256 I HN -0.115 nan 8.210 nan 0.000 0.501 257 V N 7.921 127.844 119.914 0.014 0.000 2.470 257 V HA 0.169 4.251 4.120 -0.063 0.000 0.276 257 V C 0.277 176.428 176.094 0.095 0.000 1.040 257 V CA 0.051 62.385 62.300 0.057 0.000 1.008 257 V CB 0.311 32.154 31.823 0.032 0.000 0.990 257 V HN 0.429 nan 8.190 nan 0.000 0.477 258 I N 5.592 126.250 120.570 0.147 0.000 2.378 258 I HA 0.553 4.685 4.170 -0.063 0.000 0.291 258 I C -0.507 175.697 176.117 0.145 0.000 0.992 258 I CA -0.605 60.783 61.300 0.147 0.000 1.154 258 I CB 1.850 39.957 38.000 0.179 0.000 1.315 258 I HN 0.266 nan 8.210 nan 0.000 0.448 259 V N 5.001 124.988 119.914 0.122 0.000 2.588 259 V HA 0.885 4.967 4.120 -0.063 0.000 0.304 259 V C -0.185 175.976 176.094 0.112 0.000 1.042 259 V CA -0.451 61.921 62.300 0.121 0.000 0.877 259 V CB 1.602 33.488 31.823 0.105 0.000 0.996 259 V HN 0.883 nan 8.190 nan 0.000 0.425 260 A N 3.133 126.019 122.820 0.111 0.000 2.556 260 A HA 0.964 5.246 4.320 -0.063 0.000 0.294 260 A C -0.226 177.412 177.584 0.090 0.000 1.091 260 A CA -0.286 51.807 52.037 0.094 0.000 0.704 260 A CB 1.666 20.713 19.000 0.079 0.000 1.300 260 A HN 1.549 nan 8.150 nan 0.000 0.406 261 A N 0.519 123.392 122.820 0.088 0.000 2.477 261 A HA 0.480 4.762 4.320 -0.063 0.000 0.246 261 A C 1.325 178.948 177.584 0.066 0.000 1.078 261 A CA 0.574 52.667 52.037 0.094 0.000 0.770 261 A CB 0.241 19.306 19.000 0.110 0.000 1.011 261 A HN 1.582 nan 8.150 nan 0.000 0.494 262 S N 1.500 117.242 115.700 0.071 0.000 2.423 262 S HA 0.321 4.753 4.470 -0.063 0.000 0.231 262 S C 1.002 175.619 174.600 0.027 0.000 1.014 262 S CA 1.685 59.907 58.200 0.036 0.000 0.965 262 S CB -0.539 62.688 63.200 0.044 0.000 0.785 262 S HN 2.496 nan 8.310 nan 0.000 0.495 263 G N 0.312 109.154 108.800 0.069 0.000 2.459 263 G HA2 -0.056 3.866 3.960 -0.063 0.000 0.685 263 G HA3 -0.056 3.866 3.960 -0.063 0.000 0.685 263 G C -0.888 174.089 174.900 0.128 0.000 1.303 263 G CA -0.416 44.726 45.100 0.070 0.000 0.907 263 G HN 0.214 nan 8.290 nan 0.000 0.632 264 N N -0.123 118.643 118.700 0.111 0.000 2.416 264 N HA 0.291 4.993 4.740 -0.063 0.000 0.267 264 N C 0.634 176.230 175.510 0.144 0.000 1.294 264 N CA 0.023 53.176 53.050 0.173 0.000 0.891 264 N CB 1.213 39.680 38.487 -0.034 0.000 1.238 264 N HN 0.573 nan 8.380 nan 0.000 0.508 265 E N -0.623 119.641 120.200 0.107 0.000 2.498 265 E HA 0.273 4.585 4.350 -0.063 0.000 0.203 265 E C 1.020 177.658 176.600 0.063 0.000 1.013 265 E CA -0.060 56.382 56.400 0.069 0.000 0.927 265 E CB 0.321 30.045 29.700 0.039 0.000 1.012 265 E HN 0.233 nan 8.360 nan 0.000 0.482 266 G N 0.962 109.807 108.800 0.075 0.000 2.225 266 G HA2 -0.295 3.627 3.960 -0.063 0.000 0.267 266 G HA3 -0.295 3.627 3.960 -0.063 0.000 0.267 266 G C 0.467 175.367 174.900 0.001 0.000 1.024 266 G CA 0.226 45.342 45.100 0.025 0.000 0.784 266 G HN 0.516 nan 8.290 nan 0.000 0.507 267 A N 0.134 122.957 122.820 0.005 0.000 2.313 267 A HA 0.768 5.050 4.320 -0.063 0.000 0.261 267 A C 0.028 177.600 177.584 -0.021 0.000 1.090 267 A CA -0.480 51.553 52.037 -0.007 0.000 0.807 267 A CB 0.677 19.674 19.000 -0.005 0.000 1.055 267 A HN 0.142 nan 8.150 nan 0.000 0.492 268 P HA 0.012 nan 4.420 nan 0.000 0.229 268 P C 0.235 177.520 177.300 -0.024 0.000 1.160 268 P CA 1.337 64.423 63.100 -0.023 0.000 0.777 268 P CB 0.041 31.731 31.700 -0.016 0.000 0.814 269 S N -2.603 113.074 115.700 -0.039 0.000 2.638 269 S HA 0.697 5.129 4.470 -0.063 0.000 0.274 269 S C -3.265 171.281 174.600 -0.091 0.000 1.157 269 S CA -1.976 56.189 58.200 -0.058 0.000 0.826 269 S CB 1.322 64.473 63.200 -0.082 0.000 1.139 269 S HN -0.253 nan 8.310 nan 0.000 0.474 270 P HA 0.382 nan 4.420 nan 0.000 0.272 270 P C -0.308 176.833 177.300 -0.264 0.000 1.230 270 P CA -0.268 62.740 63.100 -0.153 0.000 0.788 270 P CB 0.381 31.992 31.700 -0.148 0.000 0.949 271 S N -0.020 115.562 115.700 -0.197 0.000 2.634 271 S HA 0.248 4.680 4.470 -0.063 0.000 0.261 271 S C -0.284 174.070 174.600 -0.409 0.000 1.271 271 S CA -0.030 58.047 58.200 -0.205 0.000 0.985 271 S CB -0.165 63.009 63.200 -0.044 0.000 0.968 271 S HN 0.249 nan 8.310 nan 0.000 0.568 272 Y N 1.664 121.871 120.300 -0.155 0.000 2.320 272 Y HA 0.307 4.819 4.550 -0.064 0.000 0.324 272 Y C -1.260 174.543 175.900 -0.162 0.000 1.190 272 Y CA -1.898 56.034 58.100 -0.280 0.000 1.215 272 Y CB 0.668 38.931 38.460 -0.329 0.000 1.221 272 Y HN 0.463 nan 8.280 nan 0.000 0.486 273 P HA 0.047 nan 4.420 nan 0.000 0.255 273 P C 0.768 178.028 177.300 -0.067 0.000 1.248 273 P CA 0.726 63.840 63.100 0.023 0.000 0.807 273 P CB 0.182 32.016 31.700 0.222 0.000 1.150 274 A N 1.354 124.108 122.820 -0.110 0.000 1.986 274 A HA -0.101 4.181 4.320 -0.063 0.000 0.220 274 A C 2.304 179.787 177.584 -0.168 0.000 1.171 274 A CA 1.943 53.935 52.037 -0.076 0.000 0.640 274 A CB -1.352 17.614 19.000 -0.057 0.000 0.811 274 A HN 0.266 nan 8.150 nan 0.000 0.451 275 A N -1.881 120.666 122.820 -0.455 0.000 2.206 275 A HA 0.270 4.552 4.320 -0.063 0.000 0.211 275 A C 0.442 177.798 177.584 -0.380 0.000 1.158 275 A CA 0.003 51.710 52.037 -0.550 0.000 0.761 275 A CB -0.404 17.973 19.000 -1.038 0.000 0.801 275 A HN 0.421 nan 8.150 nan 0.000 0.473 276 Y N -0.314 119.896 120.300 -0.150 0.000 2.411 276 Y HA 0.246 4.758 4.550 -0.065 0.000 0.333 276 Y C -1.281 174.585 175.900 -0.057 0.000 1.186 276 Y CA -1.827 56.203 58.100 -0.116 0.000 1.381 276 Y CB 0.031 38.447 38.460 -0.072 0.000 1.273 276 Y HN 0.078 nan 8.280 nan 0.000 0.546 277 P HA -0.159 nan 4.420 nan 0.000 0.218 277 P C 0.692 178.020 177.300 0.047 0.000 1.148 277 P CA 1.528 64.663 63.100 0.059 0.000 0.822 277 P CB 0.382 32.104 31.700 0.037 0.000 0.784 278 E N -1.321 118.879 120.200 0.000 0.000 2.482 278 E HA 0.011 4.323 4.350 -0.063 0.000 0.196 278 E C 0.222 176.899 176.600 0.129 0.000 1.047 278 E CA 0.359 56.654 56.400 -0.176 0.000 0.869 278 E CB -0.193 29.317 29.700 -0.317 0.000 0.836 278 E HN 0.093 nan 8.360 nan 0.000 0.520 279 V N 1.386 121.409 119.914 0.182 0.000 2.555 279 V HA 0.299 4.381 4.120 -0.063 0.000 0.302 279 V C 0.063 176.279 176.094 0.203 0.000 1.038 279 V CA -0.838 61.584 62.300 0.203 0.000 0.887 279 V CB 1.903 33.849 31.823 0.205 0.000 0.991 279 V HN 0.030 nan 8.190 nan 0.000 0.434 280 I N 4.032 124.726 120.570 0.207 0.000 2.363 280 I HA 0.382 4.514 4.170 -0.063 0.000 0.292 280 I C 0.831 177.062 176.117 0.191 0.000 1.075 280 I CA 0.105 61.543 61.300 0.231 0.000 1.333 280 I CB 0.877 39.004 38.000 0.213 0.000 1.415 280 I HN 0.722 nan 8.210 nan 0.000 0.502 281 A N 7.210 130.149 122.820 0.199 0.000 2.362 281 A HA 0.567 4.849 4.320 -0.063 0.000 0.276 281 A C -0.227 177.455 177.584 0.163 0.000 1.153 281 A CA -0.325 51.798 52.037 0.142 0.000 0.813 281 A CB 0.468 19.530 19.000 0.103 0.000 1.081 281 A HN 0.502 nan 8.150 nan 0.000 0.507 282 V N 3.082 123.073 119.914 0.129 0.000 2.409 282 V HA 0.610 4.692 4.120 -0.063 0.000 0.291 282 V C 0.942 177.098 176.094 0.103 0.000 1.020 282 V CA -0.133 62.245 62.300 0.129 0.000 0.848 282 V CB 1.346 33.247 31.823 0.131 0.000 0.990 282 V HN 1.117 nan 8.190 nan 0.000 0.430 283 G N 2.894 111.743 108.800 0.082 0.000 2.502 283 G HA2 0.682 4.604 3.960 -0.063 0.000 0.305 283 G HA3 0.682 4.604 3.960 -0.063 0.000 0.305 283 G C -0.424 174.503 174.900 0.045 0.000 1.190 283 G CA -0.265 44.858 45.100 0.037 0.000 0.933 283 G HN 1.080 nan 8.290 nan 0.000 0.503 284 A N 0.238 123.063 122.820 0.009 0.000 2.318 284 A HA 0.686 4.968 4.320 -0.063 0.000 0.324 284 A C 0.120 177.679 177.584 -0.042 0.000 1.170 284 A CA -0.700 51.356 52.037 0.031 0.000 0.810 284 A CB 0.502 19.588 19.000 0.143 0.000 1.198 284 A HN 1.055 nan 8.150 nan 0.000 0.484 285 I N -0.246 120.360 120.570 0.060 0.000 2.793 285 I HA 0.775 4.907 4.170 -0.063 0.000 0.313 285 I C -0.246 175.990 176.117 0.197 0.000 0.998 285 I CA -0.947 60.419 61.300 0.109 0.000 1.140 285 I CB 1.612 39.739 38.000 0.211 0.000 1.327 285 I HN 0.650 nan 8.210 nan 0.000 0.491 286 D N 1.451 121.934 120.400 0.139 0.000 2.549 286 D HA 0.231 4.833 4.640 -0.063 0.000 0.270 286 D C 0.908 177.156 176.300 -0.087 0.000 1.181 286 D CA -0.284 53.792 54.000 0.126 0.000 1.070 286 D CB 0.904 41.711 40.800 0.012 0.000 1.154 286 D HN 0.631 nan 8.370 nan 0.000 0.602 287 S N -1.048 114.314 115.700 -0.563 0.000 2.507 287 S HA -0.115 4.317 4.470 -0.063 0.000 0.235 287 S C 0.809 175.108 174.600 -0.503 0.000 0.988 287 S CA 0.205 57.710 58.200 -1.159 0.000 0.944 287 S CB -0.590 61.771 63.200 -1.398 0.000 0.762 287 S HN 0.449 nan 8.310 nan 0.000 0.526 288 N N 1.569 120.110 118.700 -0.266 0.000 2.370 288 N HA 0.093 4.794 4.740 -0.063 0.000 0.198 288 N C -0.529 174.941 175.510 -0.066 0.000 1.156 288 N CA 0.444 53.408 53.050 -0.143 0.000 0.839 288 N CB -0.170 38.256 38.487 -0.102 0.000 0.989 288 N HN 0.236 nan 8.380 nan 0.000 0.468 289 D N -0.112 120.270 120.400 -0.030 0.000 3.059 289 D HA -0.184 4.418 4.640 -0.063 0.000 0.220 289 D C -0.609 175.773 176.300 0.138 0.000 1.169 289 D CA 0.836 54.870 54.000 0.057 0.000 0.902 289 D CB -1.920 38.881 40.800 0.003 0.000 1.116 289 D HN 0.472 nan 8.370 nan 0.000 0.417 290 N N -0.111 118.638 118.700 0.082 0.000 2.524 290 N HA 0.399 5.101 4.740 -0.063 0.000 0.283 290 N C 0.227 175.743 175.510 0.010 0.000 1.142 290 N CA -0.767 52.328 53.050 0.075 0.000 0.984 290 N CB 1.065 39.545 38.487 -0.011 0.000 1.155 290 N HN 0.047 nan 8.380 nan 0.000 0.467 291 I N 2.163 122.633 120.570 -0.165 0.000 2.648 291 I HA 0.054 4.186 4.170 -0.063 0.000 0.284 291 I C 0.214 176.151 176.117 -0.300 0.000 1.153 291 I CA 0.122 61.216 61.300 -0.344 0.000 1.426 291 I CB 0.172 37.785 38.000 -0.646 0.000 1.381 291 I HN 0.592 nan 8.210 nan 0.000 0.571 292 A N 5.140 127.725 122.820 -0.391 0.000 2.462 292 A HA 0.256 4.538 4.320 -0.063 0.000 0.243 292 A C 1.348 178.573 177.584 -0.599 0.000 1.076 292 A CA 0.430 52.107 52.037 -0.600 0.000 0.773 292 A CB -0.068 18.200 19.000 -1.221 0.000 1.010 292 A HN 0.985 nan 8.150 nan 0.000 0.493 293 S N 1.862 117.325 115.700 -0.396 0.000 2.400 293 S HA -0.221 4.211 4.470 -0.063 0.000 0.232 293 S C 1.341 175.834 174.600 -0.179 0.000 1.025 293 S CA 1.827 59.894 58.200 -0.221 0.000 0.993 293 S CB -0.804 62.348 63.200 -0.081 0.000 0.808 293 S HN 1.181 nan 8.310 nan 0.000 0.478 294 F N 1.970 121.907 119.950 -0.022 0.000 2.661 294 F HA 0.432 4.921 4.527 -0.064 0.000 0.298 294 F C 1.038 176.825 175.800 -0.021 0.000 1.137 294 F CA -0.358 57.632 58.000 -0.016 0.000 1.454 294 F CB -1.125 37.874 39.000 -0.001 0.000 1.103 294 F HN 0.120 nan 8.300 nan 0.000 0.577 295 S N 1.837 117.365 115.700 -0.288 0.000 2.509 295 S HA 0.049 4.481 4.470 -0.063 0.000 0.287 295 S C 0.135 174.710 174.600 -0.041 0.000 1.248 295 S CA -0.444 57.695 58.200 -0.102 0.000 1.089 295 S CB -0.810 62.221 63.200 -0.282 0.000 0.900 295 S HN 0.501 nan 8.310 nan 0.000 0.496 296 N N 3.580 122.298 118.700 0.030 0.000 2.412 296 N HA 0.060 4.762 4.740 -0.063 0.000 0.254 296 N C 0.137 175.623 175.510 -0.040 0.000 1.232 296 N CA -0.385 52.663 53.050 -0.004 0.000 0.880 296 N CB 0.402 38.892 38.487 0.005 0.000 1.076 296 N HN 0.423 nan 8.380 nan 0.000 0.458 297 R N 1.152 121.621 120.500 -0.052 0.000 2.580 297 R HA 0.142 4.444 4.340 -0.063 0.000 0.267 297 R C 0.148 176.436 176.300 -0.020 0.000 1.125 297 R CA -0.330 55.727 56.100 -0.073 0.000 1.188 297 R CB -0.064 30.190 30.300 -0.076 0.000 1.155 297 R HN 0.601 nan 8.270 nan 0.000 0.586 298 Q N -1.176 118.622 119.800 -0.003 0.000 2.463 298 Q HA -0.168 4.134 4.340 -0.063 0.000 0.299 298 Q C -2.025 174.127 176.000 0.255 0.000 1.353 298 Q CA 0.318 56.248 55.803 0.212 0.000 0.828 298 Q CB -1.520 27.368 28.738 0.250 0.000 1.157 298 Q HN 0.454 nan 8.270 nan 0.000 0.436 299 P HA -0.004 nan 4.420 nan 0.000 0.289 299 P C 0.317 177.883 177.300 0.442 0.000 1.299 299 P CA -0.019 63.203 63.100 0.203 0.000 0.766 299 P CB 0.741 32.500 31.700 0.099 0.000 1.226 300 E N -0.766 119.701 120.200 0.445 0.000 2.127 300 E HA 0.064 4.376 4.350 -0.063 0.000 0.191 300 E C 0.370 177.262 176.600 0.486 0.000 0.964 300 E CA 0.422 57.194 56.400 0.621 0.000 0.832 300 E CB 0.351 30.408 29.700 0.594 0.000 0.790 300 E HN 0.316 nan 8.360 nan 0.000 0.465 301 V N -1.362 118.752 119.914 0.333 0.000 3.182 301 V HA 0.684 4.766 4.120 -0.063 0.000 0.308 301 V C -0.671 175.527 176.094 0.174 0.000 1.240 301 V CA -0.602 61.855 62.300 0.262 0.000 1.063 301 V CB 1.676 33.653 31.823 0.256 0.000 1.076 301 V HN 0.159 nan 8.190 nan 0.000 0.446 302 S N -0.150 115.638 115.700 0.148 0.000 2.632 302 S HA 1.044 5.476 4.470 -0.063 0.000 0.289 302 S C -0.340 174.314 174.600 0.090 0.000 1.115 302 S CA -0.251 58.020 58.200 0.118 0.000 0.889 302 S CB 1.768 65.053 63.200 0.143 0.000 1.116 302 S HN 2.428 nan 8.310 nan 0.000 0.486 303 A N 0.310 123.161 122.820 0.051 0.000 2.599 303 A HA 0.881 5.163 4.320 -0.063 0.000 0.290 303 A C -3.396 174.109 177.584 -0.132 0.000 1.101 303 A CA -1.821 50.185 52.037 -0.051 0.000 0.674 303 A CB 0.367 19.339 19.000 -0.046 0.000 1.277 303 A HN 0.557 nan 8.150 nan 0.000 0.419 304 P HA 0.250 nan 4.420 nan 0.000 0.260 304 P C 0.645 177.806 177.300 -0.231 0.000 1.185 304 P CA 1.213 64.033 63.100 -0.467 0.000 0.763 304 P CB 0.604 31.542 31.700 -1.270 0.000 0.776 305 G N 1.954 110.810 108.800 0.094 0.000 4.213 305 G HA2 0.285 4.206 3.960 -0.063 0.000 0.274 305 G HA3 0.285 4.206 3.960 -0.063 0.000 0.274 305 G C -0.594 174.509 174.900 0.339 0.000 1.033 305 G CA 0.062 45.290 45.100 0.215 0.000 0.822 305 G HN 0.395 nan 8.290 nan 0.000 0.432 306 V N 1.001 121.149 119.914 0.389 0.000 2.656 306 V HA 0.424 4.506 4.120 -0.063 0.000 0.307 306 V C -0.570 175.799 176.094 0.458 0.000 1.051 306 V CA -0.836 61.697 62.300 0.388 0.000 0.893 306 V CB 1.806 33.818 31.823 0.315 0.000 0.999 306 V HN 0.306 nan 8.190 nan 0.000 0.426 307 D N 2.753 123.351 120.400 0.331 0.000 2.705 307 D HA -0.140 4.462 4.640 -0.063 0.000 0.240 307 D C -0.389 176.160 176.300 0.415 0.000 1.137 307 D CA 0.608 54.809 54.000 0.335 0.000 0.677 307 D CB -0.382 40.607 40.800 0.316 0.000 1.049 307 D HN 0.234 nan 8.370 nan 0.000 0.427 308 I N 1.406 122.152 120.570 0.294 0.000 2.330 308 I HA 0.204 4.336 4.170 -0.063 0.000 0.286 308 I C 0.711 176.990 176.117 0.271 0.000 1.025 308 I CA -0.900 60.537 61.300 0.229 0.000 1.197 308 I CB 0.940 39.087 38.000 0.247 0.000 1.358 308 I HN 0.044 nan 8.210 nan 0.000 0.467 309 L N 6.520 127.854 121.223 0.184 0.000 2.367 309 L HA 0.462 4.764 4.340 -0.063 0.000 0.275 309 L C 0.276 177.145 176.870 -0.002 0.000 1.129 309 L CA 1.110 56.044 54.840 0.155 0.000 0.839 309 L CB 0.914 43.045 42.059 0.120 0.000 1.133 309 L HN 0.722 nan 8.230 nan 0.000 0.453 310 S N 1.637 117.281 115.700 -0.093 0.000 2.727 310 S HA 0.614 5.046 4.470 -0.063 0.000 0.278 310 S C -0.760 173.812 174.600 -0.046 0.000 1.186 310 S CA -0.098 57.920 58.200 -0.303 0.000 0.836 310 S CB 0.819 63.434 63.200 -0.975 0.000 1.186 310 S HN 0.916 nan 8.310 nan 0.000 0.499 311 T N 0.513 114.992 114.554 -0.124 0.000 2.900 311 T HA 0.523 4.835 4.350 -0.063 0.000 0.307 311 T C -0.860 173.854 174.700 0.023 0.000 1.065 311 T CA 0.113 62.080 62.100 -0.222 0.000 1.105 311 T CB 0.413 68.912 68.868 -0.615 0.000 0.979 311 T HN 0.598 nan 8.240 nan 0.000 0.544 312 Y N 1.447 121.667 120.300 -0.133 0.000 2.558 312 Y HA 0.452 4.964 4.550 -0.064 0.000 0.333 312 Y C -2.883 173.016 175.900 -0.001 0.000 1.125 312 Y CA -2.369 55.732 58.100 0.001 0.000 1.039 312 Y CB 2.165 40.670 38.460 0.075 0.000 1.331 312 Y HN 0.521 nan 8.280 nan 0.000 0.456 313 P HA 0.145 nan 4.420 nan 0.000 0.274 313 P C -1.290 175.964 177.300 -0.077 0.000 1.231 313 P CA 0.016 63.006 63.100 -0.183 0.000 0.790 313 P CB 0.702 32.240 31.700 -0.270 0.000 0.951 314 D N 1.536 121.894 120.400 -0.071 0.000 2.329 314 D HA 0.156 4.758 4.640 -0.063 0.000 0.232 314 D C -0.359 175.832 176.300 -0.181 0.000 1.088 314 D CA 0.147 54.072 54.000 -0.124 0.000 0.835 314 D CB -0.253 40.478 40.800 -0.115 0.000 1.078 314 D HN 0.285 nan 8.370 nan 0.000 0.495 315 D N 1.151 121.372 120.400 -0.298 0.000 2.837 315 D HA -0.192 4.410 4.640 -0.063 0.000 0.230 315 D C -0.249 175.695 176.300 -0.594 0.000 1.152 315 D CA 0.879 54.435 54.000 -0.741 0.000 0.736 315 D CB -1.318 39.196 40.800 -0.477 0.000 1.084 315 D HN 0.238 nan 8.370 nan 0.000 0.429 316 S N -1.833 113.676 115.700 -0.318 0.000 2.921 316 S HA 0.825 5.257 4.470 -0.063 0.000 0.315 316 S C -1.333 172.913 174.600 -0.589 0.000 1.087 316 S CA -0.587 57.458 58.200 -0.258 0.000 0.877 316 S CB 1.234 64.446 63.200 0.021 0.000 1.340 316 S HN 0.102 nan 8.310 nan 0.000 0.622 317 Y N 0.103 120.540 120.300 0.229 0.000 2.562 317 Y HA 0.742 5.253 4.550 -0.064 0.000 0.345 317 Y C -0.500 175.476 175.900 0.126 0.000 1.045 317 Y CA -0.736 57.475 58.100 0.186 0.000 1.028 317 Y CB 1.883 40.412 38.460 0.115 0.000 1.297 317 Y HN 0.637 nan 8.280 nan 0.000 0.463 318 E N -0.170 120.165 120.200 0.225 0.000 2.390 318 E HA 0.568 4.880 4.350 -0.063 0.000 0.280 318 E C -1.700 174.979 176.600 0.132 0.000 0.992 318 E CA -0.727 55.671 56.400 -0.004 0.000 0.790 318 E CB 2.048 31.401 29.700 -0.578 0.000 1.248 318 E HN 0.528 nan 8.360 nan 0.000 0.447 319 T N 2.839 117.417 114.554 0.039 0.000 2.771 319 T HA 0.723 5.035 4.350 -0.063 0.000 0.281 319 T C -0.440 174.240 174.700 -0.034 0.000 0.982 319 T CA -0.456 61.706 62.100 0.103 0.000 0.978 319 T CB 0.184 69.113 68.868 0.102 0.000 0.930 319 T HN 0.304 nan 8.240 nan 0.000 0.447 320 L N 2.768 123.962 121.223 -0.049 0.000 2.322 320 L HA 0.762 5.064 4.340 -0.063 0.000 0.252 320 L C -0.487 176.380 176.870 -0.005 0.000 1.055 320 L CA -1.356 53.395 54.840 -0.148 0.000 0.849 320 L CB 2.135 43.936 42.059 -0.430 0.000 1.446 320 L HN 0.606 nan 8.230 nan 0.000 0.416 321 M N -0.110 119.479 119.600 -0.019 0.000 2.619 321 M HA 0.993 5.435 4.480 -0.063 0.000 0.297 321 M C -0.460 175.799 176.300 -0.067 0.000 1.229 321 M CA -0.391 54.944 55.300 0.058 0.000 0.860 321 M CB 2.681 35.358 32.600 0.129 0.000 1.741 321 M HN 0.638 nan 8.290 nan 0.000 0.462 322 G N 0.361 109.183 108.800 0.036 0.000 2.347 322 G HA2 0.125 4.047 3.960 -0.063 0.000 0.321 322 G HA3 0.125 4.047 3.960 -0.063 0.000 0.321 322 G C -0.039 175.006 174.900 0.241 0.000 1.412 322 G CA -0.138 44.888 45.100 -0.124 0.000 0.990 322 G HN 1.120 nan 8.290 nan 0.000 0.637 323 T N -1.667 113.058 114.554 0.285 0.000 3.007 323 T HA 0.220 4.532 4.350 -0.063 0.000 0.270 323 T C 2.440 177.246 174.700 0.176 0.000 1.107 323 T CA 2.002 64.248 62.100 0.244 0.000 1.118 323 T CB -0.079 68.917 68.868 0.213 0.000 0.889 323 T HN 1.812 nan 8.240 nan 0.000 0.506 324 A N 1.132 124.049 122.820 0.162 0.000 2.015 324 A HA 0.164 4.446 4.320 -0.063 0.000 0.219 324 A C 2.159 179.806 177.584 0.105 0.000 1.163 324 A CA 1.294 53.426 52.037 0.160 0.000 0.646 324 A CB -0.610 18.559 19.000 0.280 0.000 0.806 324 A HN 0.471 nan 8.150 nan 0.000 0.448 325 M N -0.913 118.765 119.600 0.131 0.000 2.435 325 M HA 0.233 4.675 4.480 -0.063 0.000 0.265 325 M C 2.232 178.690 176.300 0.263 0.000 1.104 325 M CA 1.109 56.513 55.300 0.174 0.000 1.140 325 M CB -0.381 32.339 32.600 0.200 0.000 1.372 325 M HN 0.379 nan 8.290 nan 0.000 0.456 326 A N -0.665 122.289 122.820 0.223 0.000 1.897 326 A HA -0.092 4.190 4.320 -0.063 0.000 0.215 326 A C 2.210 179.931 177.584 0.228 0.000 1.181 326 A CA 1.992 54.155 52.037 0.210 0.000 0.620 326 A CB -1.170 17.910 19.000 0.133 0.000 0.821 326 A HN 0.413 nan 8.150 nan 0.000 0.443 327 T N 1.208 115.864 114.554 0.170 0.000 2.597 327 T HA -0.139 4.173 4.350 -0.063 0.000 0.267 327 T C -0.201 174.571 174.700 0.119 0.000 1.053 327 T CA 2.042 64.224 62.100 0.136 0.000 1.165 327 T CB -1.382 67.557 68.868 0.118 0.000 0.863 327 T HN 0.484 nan 8.240 nan 0.000 0.427 328 P HA -0.129 nan 4.420 nan 0.000 0.218 328 P C 0.868 178.161 177.300 -0.011 0.000 1.148 328 P CA 1.536 64.640 63.100 0.006 0.000 0.822 328 P CB -0.230 31.428 31.700 -0.069 0.000 0.784 329 H N -0.398 118.675 119.070 0.005 0.000 2.319 329 H HA -0.094 4.424 4.556 -0.065 0.000 0.299 329 H C 2.027 177.368 175.328 0.022 0.000 1.092 329 H CA 1.585 57.633 56.048 -0.002 0.000 1.302 329 H CB -1.121 28.624 29.762 -0.028 0.000 1.373 329 H HN -0.090 nan 8.280 nan 0.000 0.497 330 V N -0.243 119.772 119.914 0.168 0.000 2.427 330 V HA -0.220 3.862 4.120 -0.063 0.000 0.248 330 V C 2.254 178.399 176.094 0.085 0.000 1.051 330 V CA 1.871 64.241 62.300 0.117 0.000 1.048 330 V CB -0.448 31.447 31.823 0.121 0.000 0.666 330 V HN 0.397 nan 8.190 nan 0.000 0.456 331 S N 0.803 116.547 115.700 0.074 0.000 2.382 331 S HA -0.125 4.307 4.470 -0.063 0.000 0.228 331 S C 2.078 176.699 174.600 0.036 0.000 1.027 331 S CA 1.391 59.621 58.200 0.050 0.000 0.991 331 S CB -0.602 62.621 63.200 0.040 0.000 0.823 331 S HN 0.698 nan 8.310 nan 0.000 0.469 332 G N 1.094 109.914 108.800 0.034 0.000 2.408 332 G HA2 -0.117 3.805 3.960 -0.063 0.000 0.217 332 G HA3 -0.117 3.805 3.960 -0.063 0.000 0.217 332 G C 1.424 176.360 174.900 0.059 0.000 1.150 332 G CA 0.800 45.921 45.100 0.035 0.000 0.776 332 G HN 0.425 nan 8.290 nan 0.000 0.542 333 V N 1.341 121.295 119.914 0.066 0.000 2.358 333 V HA -0.193 3.889 4.120 -0.063 0.000 0.246 333 V C 3.208 179.330 176.094 0.045 0.000 1.047 333 V CA 1.779 64.116 62.300 0.061 0.000 1.035 333 V CB -0.417 31.441 31.823 0.059 0.000 0.658 333 V HN 0.400 nan 8.190 nan 0.000 0.452 334 V N -0.354 119.582 119.914 0.038 0.000 2.332 334 V HA -0.199 3.883 4.120 -0.063 0.000 0.248 334 V C 2.521 178.629 176.094 0.023 0.000 1.055 334 V CA 2.002 64.315 62.300 0.022 0.000 1.038 334 V CB -1.560 30.276 31.823 0.020 0.000 0.651 334 V HN 0.389 nan 8.190 nan 0.000 0.450 335 A N 0.939 123.774 122.820 0.025 0.000 1.908 335 A HA -0.092 4.190 4.320 -0.063 0.000 0.218 335 A C 2.278 179.886 177.584 0.041 0.000 1.181 335 A CA 2.337 54.385 52.037 0.018 0.000 0.627 335 A CB -0.748 18.256 19.000 0.007 0.000 0.818 335 A HN 0.607 nan 8.150 nan 0.000 0.445 336 L N -0.677 120.583 121.223 0.061 0.000 2.046 336 L HA -0.181 4.121 4.340 -0.063 0.000 0.208 336 L C 2.514 179.434 176.870 0.083 0.000 1.077 336 L CA 1.232 56.123 54.840 0.084 0.000 0.747 336 L CB -0.576 41.547 42.059 0.106 0.000 0.896 336 L HN 0.384 nan 8.230 nan 0.000 0.432 337 I N -0.622 119.987 120.570 0.065 0.000 2.127 337 I HA -0.306 3.826 4.170 -0.063 0.000 0.241 337 I C 2.755 178.936 176.117 0.106 0.000 1.075 337 I CA 1.308 62.649 61.300 0.068 0.000 1.334 337 I CB -0.366 37.644 38.000 0.016 0.000 1.040 337 I HN 0.366 nan 8.210 nan 0.000 0.405 338 Q N 0.520 120.367 119.800 0.077 0.000 2.119 338 Q HA -0.110 4.192 4.340 -0.063 0.000 0.201 338 Q C 2.433 178.537 176.000 0.174 0.000 0.972 338 Q CA 1.587 57.458 55.803 0.112 0.000 0.847 338 Q CB -0.389 28.378 28.738 0.048 0.000 0.903 338 Q HN 0.573 nan 8.270 nan 0.000 0.433 339 A N 1.562 124.453 122.820 0.118 0.000 1.865 339 A HA -0.138 4.144 4.320 -0.063 0.000 0.217 339 A C 2.395 180.075 177.584 0.160 0.000 1.191 339 A CA 2.159 54.268 52.037 0.120 0.000 0.623 339 A CB -0.880 18.163 19.000 0.072 0.000 0.826 339 A HN 0.372 nan 8.150 nan 0.000 0.444 340 A N -1.916 120.990 122.820 0.144 0.000 1.908 340 A HA -0.163 4.118 4.320 -0.063 0.000 0.218 340 A C 2.187 179.857 177.584 0.145 0.000 1.181 340 A CA 1.821 53.931 52.037 0.121 0.000 0.627 340 A CB -0.833 18.234 19.000 0.110 0.000 0.818 340 A HN 0.696 nan 8.150 nan 0.000 0.445 341 Y N -1.892 118.469 120.300 0.103 0.000 2.242 341 Y HA -0.195 4.327 4.550 -0.048 0.000 0.291 341 Y C 2.231 178.230 175.900 0.166 0.000 1.137 341 Y CA 1.944 60.144 58.100 0.166 0.000 1.181 341 Y CB -0.407 38.166 38.460 0.189 0.000 0.989 341 Y HN 0.447 nan 8.280 nan 0.000 0.527 342 Y N 0.642 121.057 120.300 0.193 0.000 2.242 342 Y HA -0.248 4.261 4.550 -0.068 0.000 0.291 342 Y C 2.691 178.587 175.900 -0.006 0.000 1.137 342 Y CA 2.050 60.207 58.100 0.096 0.000 1.181 342 Y CB -0.486 38.027 38.460 0.088 0.000 0.989 342 Y HN 0.233 nan 8.280 nan 0.000 0.527 343 Q N 0.347 120.224 119.800 0.129 0.000 2.135 343 Q HA -0.263 4.039 4.340 -0.063 0.000 0.204 343 Q C 2.246 178.142 176.000 -0.174 0.000 0.981 343 Q CA 2.079 57.887 55.803 0.008 0.000 0.856 343 Q CB -0.125 28.629 28.738 0.027 0.000 0.902 343 Q HN 0.440 nan 8.270 nan 0.000 0.425 344 K N -1.199 119.015 120.400 -0.309 0.000 2.098 344 K HA -0.076 4.206 4.320 -0.063 0.000 0.203 344 K C 1.090 177.261 176.600 -0.714 0.000 1.051 344 K CA 0.968 56.902 56.287 -0.589 0.000 0.957 344 K CB 0.176 32.136 32.500 -0.900 0.000 0.738 344 K HN 0.283 nan 8.250 nan 0.000 0.447 345 Y N -1.197 118.878 120.300 -0.375 0.000 2.442 345 Y HA 0.235 4.768 4.550 -0.028 0.000 0.250 345 Y C 1.141 176.803 175.900 -0.396 0.000 1.113 345 Y CA 0.048 57.908 58.100 -0.400 0.000 1.273 345 Y CB 1.324 39.434 38.460 -0.582 0.000 1.138 345 Y HN 0.259 nan 8.280 nan 0.000 0.522 346 G N 1.692 110.186 108.800 -0.509 0.000 2.179 346 G HA2 -0.309 3.613 3.960 -0.063 0.000 0.257 346 G HA3 -0.309 3.613 3.960 -0.063 0.000 0.257 346 G C 0.049 174.593 174.900 -0.595 0.000 1.010 346 G CA 0.835 45.374 45.100 -0.935 0.000 0.736 346 G HN 0.479 nan 8.290 nan 0.000 0.513 347 K N -0.927 119.357 120.400 -0.194 0.000 2.469 347 K HA 0.840 5.122 4.320 -0.063 0.000 0.268 347 K C 0.142 177.023 176.600 0.468 0.000 1.027 347 K CA -1.070 55.339 56.287 0.202 0.000 0.893 347 K CB 1.891 34.488 32.500 0.162 0.000 1.460 347 K HN 0.639 nan 8.250 nan 0.000 0.449 348 I N -1.673 119.123 120.570 0.376 0.000 3.023 348 I HA 0.478 4.610 4.170 -0.063 0.000 0.312 348 I C -0.743 175.404 176.117 0.049 0.000 1.056 348 I CA -1.567 59.903 61.300 0.283 0.000 1.033 348 I CB 1.316 39.408 38.000 0.154 0.000 1.233 348 I HN 0.451 nan 8.210 nan 0.000 0.462 349 L N 2.339 123.423 121.223 -0.231 0.000 2.418 349 L HA 0.462 4.764 4.340 -0.063 0.000 0.265 349 L C -2.097 174.663 176.870 -0.183 0.000 1.143 349 L CA -1.554 53.072 54.840 -0.355 0.000 0.809 349 L CB 0.443 42.194 42.059 -0.514 0.000 1.124 349 L HN 0.434 nan 8.230 nan 0.000 0.456 350 P HA -0.004 nan 4.420 nan 0.000 0.269 350 P C 0.740 177.955 177.300 -0.142 0.000 1.215 350 P CA -0.330 62.688 63.100 -0.137 0.000 0.780 350 P CB 0.608 32.244 31.700 -0.107 0.000 0.898 351 V N 0.971 120.784 119.914 -0.167 0.000 2.295 351 V HA -0.034 4.048 4.120 -0.063 0.000 0.246 351 V C 1.403 177.486 176.094 -0.017 0.000 1.049 351 V CA 2.311 64.545 62.300 -0.110 0.000 1.024 351 V CB -1.828 29.878 31.823 -0.195 0.000 0.648 351 V HN 1.096 nan 8.190 nan 0.000 0.447 352 G N 0.260 109.075 108.800 0.025 0.000 2.681 352 G HA2 -0.106 3.815 3.960 -0.063 0.000 0.220 352 G HA3 -0.106 3.815 3.960 -0.063 0.000 0.220 352 G C -0.080 174.957 174.900 0.229 0.000 1.353 352 G CA -0.013 45.142 45.100 0.091 0.000 0.872 352 G HN 1.025 nan 8.290 nan 0.000 0.557 353 T N -3.216 111.455 114.554 0.194 0.000 2.907 353 T HA 0.625 4.937 4.350 -0.063 0.000 0.290 353 T C 1.019 175.915 174.700 0.327 0.000 1.066 353 T CA 0.483 62.731 62.100 0.247 0.000 1.012 353 T CB 1.810 70.797 68.868 0.198 0.000 1.184 353 T HN 1.555 nan 8.240 nan 0.000 0.522 354 F N 1.099 121.167 119.950 0.196 0.000 2.161 354 F HA -0.067 4.423 4.527 -0.061 0.000 0.300 354 F C 1.614 177.524 175.800 0.182 0.000 1.089 354 F CA 1.774 59.900 58.000 0.211 0.000 1.282 354 F CB -0.243 38.796 39.000 0.065 0.000 1.010 354 F HN 0.553 nan 8.300 nan 0.000 0.485 355 D N 0.018 120.533 120.400 0.192 0.000 2.355 355 D HA -0.069 4.533 4.640 -0.063 0.000 0.218 355 D C 0.199 176.534 176.300 0.059 0.000 1.004 355 D CA 0.430 54.476 54.000 0.076 0.000 0.880 355 D CB -0.624 40.254 40.800 0.131 0.000 0.911 355 D HN 0.284 nan 8.370 nan 0.000 0.528 356 D N 0.740 121.209 120.400 0.116 0.000 2.425 356 D HA 0.011 4.613 4.640 -0.063 0.000 0.247 356 D C 1.071 177.404 176.300 0.056 0.000 1.147 356 D CA 0.011 54.055 54.000 0.074 0.000 0.879 356 D CB 0.591 41.410 40.800 0.033 0.000 1.179 356 D HN 0.181 nan 8.370 nan 0.000 0.456 357 I N 0.273 120.842 120.570 -0.002 0.000 3.813 357 I HA 0.206 4.338 4.170 -0.063 0.000 0.323 357 I C 0.214 176.310 176.117 -0.034 0.000 1.536 357 I CA -0.668 60.612 61.300 -0.033 0.000 1.083 357 I CB 0.195 38.189 38.000 -0.011 0.000 1.265 357 I HN 0.124 nan 8.210 nan 0.000 0.507 358 S N 0.642 116.318 115.700 -0.040 0.000 2.707 358 S HA 0.459 4.891 4.470 -0.063 0.000 0.276 358 S C 0.585 175.148 174.600 -0.061 0.000 1.179 358 S CA -0.643 57.533 58.200 -0.039 0.000 0.992 358 S CB 1.736 64.917 63.200 -0.031 0.000 1.030 358 S HN 0.320 nan 8.310 nan 0.000 0.554 359 K N 0.311 120.683 120.400 -0.047 0.000 2.417 359 K HA 0.218 4.500 4.320 -0.063 0.000 0.196 359 K C 0.267 176.827 176.600 -0.067 0.000 1.023 359 K CA -0.073 56.184 56.287 -0.051 0.000 1.122 359 K CB -0.122 32.367 32.500 -0.018 0.000 0.850 359 K HN 0.464 nan 8.250 nan 0.000 0.521 360 N N 0.653 119.308 118.700 -0.074 0.000 2.268 360 N HA 0.012 4.714 4.740 -0.063 0.000 0.204 360 N C -0.399 175.035 175.510 -0.127 0.000 1.124 360 N CA 0.397 53.395 53.050 -0.086 0.000 0.838 360 N CB 1.203 39.657 38.487 -0.056 0.000 0.994 360 N HN -0.079 nan 8.380 nan 0.000 0.489 361 T N -0.515 113.953 114.554 -0.142 0.000 2.956 361 T HA 0.197 4.509 4.350 -0.063 0.000 0.312 361 T C 1.390 175.983 174.700 -0.179 0.000 1.151 361 T CA -0.528 61.483 62.100 -0.149 0.000 1.024 361 T CB 2.390 71.197 68.868 -0.101 0.000 1.140 361 T HN -0.339 nan 8.240 nan 0.000 0.473 362 V N 3.764 123.573 119.914 -0.175 0.000 2.250 362 V HA -0.236 3.846 4.120 -0.063 0.000 0.250 362 V C 2.568 178.538 176.094 -0.206 0.000 1.060 362 V CA 1.947 64.150 62.300 -0.162 0.000 1.030 362 V CB -0.508 31.248 31.823 -0.112 0.000 0.643 362 V HN 0.739 nan 8.190 nan 0.000 0.445 363 R N -0.062 120.301 120.500 -0.227 0.000 2.092 363 R HA -0.057 4.245 4.340 -0.063 0.000 0.231 363 R C 2.515 178.264 176.300 -0.918 0.000 1.119 363 R CA 1.292 57.117 56.100 -0.458 0.000 0.970 363 R CB -0.856 29.311 30.300 -0.222 0.000 0.864 363 R HN 0.610 nan 8.270 nan 0.000 0.440 364 G N 1.286 109.788 108.800 -0.497 0.000 2.446 364 G HA2 -0.259 3.663 3.960 -0.063 0.000 0.217 364 G HA3 -0.259 3.663 3.960 -0.063 0.000 0.217 364 G C 1.421 176.131 174.900 -0.316 0.000 1.168 364 G CA 0.816 45.695 45.100 -0.368 0.000 0.771 364 G HN 0.164 nan 8.290 nan 0.000 0.551 365 I N 0.407 120.830 120.570 -0.246 0.000 2.163 365 I HA -0.177 3.955 4.170 -0.063 0.000 0.243 365 I C 2.762 178.780 176.117 -0.166 0.000 1.085 365 I CA 0.787 61.989 61.300 -0.163 0.000 1.347 365 I CB -0.234 37.694 38.000 -0.119 0.000 1.044 365 I HN 0.124 nan 8.210 nan 0.000 0.408 366 L N -0.254 120.833 121.223 -0.227 0.000 2.042 366 L HA -0.274 4.028 4.340 -0.063 0.000 0.210 366 L C 2.738 179.549 176.870 -0.098 0.000 1.076 366 L CA 1.307 56.060 54.840 -0.145 0.000 0.749 366 L CB -0.943 41.033 42.059 -0.140 0.000 0.893 366 L HN 0.399 nan 8.230 nan 0.000 0.432 367 H N -0.246 118.667 119.070 -0.261 0.000 2.363 367 H HA -0.058 4.465 4.556 -0.056 0.000 0.301 367 H C 2.210 177.360 175.328 -0.296 0.000 1.074 367 H CA 1.639 57.376 56.048 -0.518 0.000 1.354 367 H CB -0.292 28.797 29.762 -1.122 0.000 1.397 367 H HN 0.473 nan 8.280 nan 0.000 0.516 368 I N -0.179 120.336 120.570 -0.091 0.000 2.761 368 I HA -0.044 4.088 4.170 -0.063 0.000 0.261 368 I C 1.755 177.862 176.117 -0.016 0.000 1.198 368 I CA 1.620 62.893 61.300 -0.044 0.000 1.482 368 I CB -0.304 37.669 38.000 -0.046 0.000 1.100 368 I HN 0.085 nan 8.210 nan 0.000 0.445 369 T N -0.923 113.618 114.554 -0.021 0.000 3.086 369 T HA 0.501 4.813 4.350 -0.063 0.000 0.250 369 T C 0.959 175.664 174.700 0.008 0.000 1.074 369 T CA 0.110 62.206 62.100 -0.007 0.000 0.988 369 T CB -0.257 68.604 68.868 -0.013 0.000 0.988 369 T HN 0.372 nan 8.240 nan 0.000 0.530 370 A N 1.803 124.639 122.820 0.028 0.000 2.462 370 A HA 0.347 4.629 4.320 -0.063 0.000 0.243 370 A C 0.253 177.855 177.584 0.030 0.000 1.076 370 A CA -0.422 51.645 52.037 0.050 0.000 0.773 370 A CB -0.099 18.968 19.000 0.113 0.000 1.010 370 A HN 0.342 nan 8.150 nan 0.000 0.493 371 D N 1.335 121.739 120.400 0.007 0.000 2.342 371 D HA 0.114 4.716 4.640 -0.063 0.000 0.260 371 D C -0.560 175.702 176.300 -0.063 0.000 1.278 371 D CA 0.102 54.084 54.000 -0.029 0.000 0.910 371 D CB 0.469 41.244 40.800 -0.041 0.000 1.079 371 D HN 0.432 nan 8.370 nan 0.000 0.496 372 D N 4.625 124.993 120.400 -0.053 0.000 2.416 372 D HA 0.076 4.678 4.640 -0.063 0.000 0.240 372 D C 0.028 176.225 176.300 -0.172 0.000 1.250 372 D CA -0.160 53.796 54.000 -0.073 0.000 0.967 372 D CB -0.132 40.660 40.800 -0.013 0.000 1.059 372 D HN 0.387 nan 8.370 nan 0.000 0.512 373 L N 2.254 123.265 121.223 -0.353 0.000 2.469 373 L HA 0.575 4.877 4.340 -0.063 0.000 0.253 373 L C 1.733 178.324 176.870 -0.465 0.000 1.143 373 L CA -0.335 54.162 54.840 -0.573 0.000 0.804 373 L CB 0.491 41.837 42.059 -1.189 0.000 1.214 373 L HN 0.590 nan 8.230 nan 0.000 0.476 374 G N 0.714 109.328 108.800 -0.311 0.000 2.569 374 G HA2 -0.214 3.708 3.960 -0.063 0.000 0.259 374 G HA3 -0.214 3.708 3.960 -0.063 0.000 0.259 374 G C -2.605 172.281 174.900 -0.023 0.000 1.263 374 G CA -0.780 44.324 45.100 0.006 0.000 0.928 374 G HN 0.482 nan 8.290 nan 0.000 0.572 375 P HA 0.369 nan 4.420 nan 0.000 0.270 375 P C 0.513 177.808 177.300 -0.008 0.000 1.223 375 P CA 0.127 63.226 63.100 -0.002 0.000 0.785 375 P CB 0.154 31.856 31.700 0.004 0.000 0.923 376 T N 1.429 115.985 114.554 0.003 0.000 2.934 376 T HA 0.392 4.704 4.350 -0.063 0.000 0.306 376 T C 0.620 175.341 174.700 0.035 0.000 1.042 376 T CA 1.370 63.478 62.100 0.013 0.000 1.145 376 T CB -0.472 68.407 68.868 0.018 0.000 0.982 376 T HN 0.884 nan 8.240 nan 0.000 0.544 377 G N 2.209 111.040 108.800 0.051 0.000 2.760 377 G HA2 -0.199 3.723 3.960 -0.063 0.000 0.246 377 G HA3 -0.199 3.723 3.960 -0.063 0.000 0.246 377 G C -0.479 174.473 174.900 0.087 0.000 1.359 377 G CA -0.406 44.754 45.100 0.100 0.000 0.861 377 G HN 0.954 nan 8.290 nan 0.000 0.541 378 W N 1.901 123.130 121.300 -0.119 0.000 2.314 378 W HA 0.427 5.048 4.660 -0.064 0.000 0.339 378 W C 0.737 177.188 176.519 -0.113 0.000 1.293 378 W CA 1.266 58.449 57.345 -0.271 0.000 1.288 378 W CB 0.244 29.356 29.460 -0.579 0.000 1.186 378 W HN 0.943 nan 8.180 nan 0.000 0.566 379 D N 2.603 122.486 120.400 -0.861 0.000 2.570 379 D HA 0.524 5.126 4.640 -0.063 0.000 0.244 379 D C 0.246 175.762 176.300 -1.307 0.000 1.178 379 D CA -0.336 53.219 54.000 -0.741 0.000 0.881 379 D CB 1.251 41.889 40.800 -0.269 0.000 1.453 379 D HN 0.338 nan 8.370 nan 0.000 0.447 380 A N 0.304 122.673 122.820 -0.752 0.000 2.121 380 A HA -0.100 4.182 4.320 -0.063 0.000 0.218 380 A C 1.269 178.593 177.584 -0.433 0.000 1.154 380 A CA 1.307 53.016 52.037 -0.548 0.000 0.679 380 A CB -0.560 18.338 19.000 -0.170 0.000 0.795 380 A HN 0.598 nan 8.150 nan 0.000 0.458 381 D N -1.383 118.755 120.400 -0.438 0.000 2.146 381 D HA -0.018 4.584 4.640 -0.063 0.000 0.209 381 D C 1.110 177.095 176.300 -0.524 0.000 0.973 381 D CA 1.315 55.021 54.000 -0.491 0.000 0.860 381 D CB -0.278 40.146 40.800 -0.626 0.000 1.015 381 D HN 0.600 nan 8.370 nan 0.000 0.465 382 Y N 0.396 120.508 120.300 -0.313 0.000 2.462 382 Y HA 0.304 4.815 4.550 -0.064 0.000 0.261 382 Y C 1.751 177.490 175.900 -0.269 0.000 1.146 382 Y CA 0.129 58.090 58.100 -0.230 0.000 1.283 382 Y CB 0.515 38.870 38.460 -0.174 0.000 1.090 382 Y HN 0.033 nan 8.280 nan 0.000 0.526 383 G N 0.625 109.165 108.800 -0.435 0.000 2.550 383 G HA2 -0.407 3.514 3.960 -0.063 0.000 0.277 383 G HA3 -0.407 3.514 3.960 -0.063 0.000 0.277 383 G C 0.560 175.164 174.900 -0.493 0.000 1.190 383 G CA 0.704 45.447 45.100 -0.595 0.000 0.971 383 G HN 0.337 nan 8.290 nan 0.000 0.559 384 Y N 1.942 122.264 120.300 0.037 0.000 2.439 384 Y HA 0.344 4.863 4.550 -0.052 0.000 0.292 384 Y C 2.099 178.009 175.900 0.016 0.000 1.130 384 Y CA 2.279 60.421 58.100 0.069 0.000 1.254 384 Y CB -0.014 38.495 38.460 0.081 0.000 1.000 384 Y HN 1.505 nan 8.280 nan 0.000 0.554 385 G N -1.044 107.854 108.800 0.163 0.000 2.340 385 G HA2 0.059 3.981 3.960 -0.063 0.000 0.282 385 G HA3 0.059 3.981 3.960 -0.063 0.000 0.282 385 G C -1.800 173.157 174.900 0.094 0.000 1.312 385 G CA -0.849 44.293 45.100 0.069 0.000 0.942 385 G HN -0.187 nan 8.290 nan 0.000 0.495 386 V N 1.618 121.554 119.914 0.037 0.000 2.432 386 V HA 0.472 4.554 4.120 -0.063 0.000 0.271 386 V C 1.432 177.554 176.094 0.047 0.000 1.046 386 V CA 0.002 62.332 62.300 0.050 0.000 0.945 386 V CB 0.695 32.532 31.823 0.024 0.000 0.992 386 V HN 1.495 nan 8.190 nan 0.000 0.471 387 V N 3.989 123.939 119.914 0.060 0.000 2.999 387 V HA 0.426 4.508 4.120 -0.063 0.000 0.307 387 V C 0.144 176.256 176.094 0.030 0.000 1.084 387 V CA -0.386 61.946 62.300 0.054 0.000 1.155 387 V CB 0.159 32.022 31.823 0.067 0.000 0.975 387 V HN 0.910 nan 8.190 nan 0.000 0.490 388 R N 2.569 123.081 120.500 0.020 0.000 2.539 388 R HA 0.641 4.943 4.340 -0.063 0.000 0.295 388 R C 0.738 177.039 176.300 0.001 0.000 1.138 388 R CA 0.187 56.290 56.100 0.005 0.000 0.936 388 R CB 1.584 31.882 30.300 -0.003 0.000 1.182 388 R HN 0.951 nan 8.270 nan 0.000 0.459 389 A N 2.481 125.300 122.820 -0.002 0.000 1.877 389 A HA -0.133 4.149 4.320 -0.063 0.000 0.216 389 A C 2.134 179.710 177.584 -0.012 0.000 1.186 389 A CA 1.933 53.971 52.037 0.002 0.000 0.620 389 A CB -0.493 18.512 19.000 0.007 0.000 0.822 389 A HN 0.763 nan 8.150 nan 0.000 0.443 390 A N -0.004 122.792 122.820 -0.040 0.000 1.884 390 A HA -0.192 4.090 4.320 -0.063 0.000 0.219 390 A C 2.202 179.775 177.584 -0.018 0.000 1.197 390 A CA 1.875 53.886 52.037 -0.042 0.000 0.637 390 A CB -0.807 18.156 19.000 -0.063 0.000 0.827 390 A HN 0.504 nan 8.150 nan 0.000 0.450 391 L N -1.245 119.969 121.223 -0.015 0.000 2.056 391 L HA -0.148 4.154 4.340 -0.063 0.000 0.207 391 L C 3.137 180.007 176.870 0.000 0.000 1.078 391 L CA 0.966 55.802 54.840 -0.007 0.000 0.749 391 L CB -0.790 41.265 42.059 -0.008 0.000 0.901 391 L HN 0.473 nan 8.230 nan 0.000 0.433 392 A N 0.136 122.956 122.820 -0.000 0.000 1.865 392 A HA -0.178 4.104 4.320 -0.063 0.000 0.217 392 A C 2.359 179.955 177.584 0.019 0.000 1.191 392 A CA 2.038 54.075 52.037 0.000 0.000 0.623 392 A CB -0.932 18.067 19.000 -0.002 0.000 0.826 392 A HN 0.183 nan 8.150 nan 0.000 0.444 393 V N 0.035 119.967 119.914 0.029 0.000 2.343 393 V HA -0.265 3.817 4.120 -0.063 0.000 0.247 393 V C 2.771 178.900 176.094 0.059 0.000 1.051 393 V CA 2.075 64.407 62.300 0.054 0.000 1.036 393 V CB -0.752 31.100 31.823 0.049 0.000 0.654 393 V HN 0.548 nan 8.190 nan 0.000 0.451 394 Q N -0.124 119.698 119.800 0.036 0.000 2.084 394 Q HA -0.152 4.150 4.340 -0.063 0.000 0.202 394 Q C 2.445 178.474 176.000 0.049 0.000 0.978 394 Q CA 1.975 57.799 55.803 0.035 0.000 0.844 394 Q CB -0.768 27.980 28.738 0.017 0.000 0.898 394 Q HN 0.655 nan 8.270 nan 0.000 0.426 395 A N 1.048 123.891 122.820 0.039 0.000 1.902 395 A HA -0.091 4.191 4.320 -0.063 0.000 0.217 395 A C 2.347 179.976 177.584 0.075 0.000 1.181 395 A CA 1.924 53.984 52.037 0.039 0.000 0.623 395 A CB -0.681 18.324 19.000 0.009 0.000 0.818 395 A HN 0.366 nan 8.150 nan 0.000 0.443 396 A N -0.187 122.691 122.820 0.098 0.000 1.883 396 A HA -0.064 4.218 4.320 -0.063 0.000 0.217 396 A C 2.095 179.892 177.584 0.354 0.000 1.186 396 A CA 1.618 53.774 52.037 0.199 0.000 0.624 396 A CB -0.577 18.543 19.000 0.200 0.000 0.822 396 A HN 0.489 nan 8.150 nan 0.000 0.444 397 L N -1.290 120.076 121.223 0.239 0.000 2.341 397 L HA 0.167 4.469 4.340 -0.063 0.000 0.214 397 L C 1.531 178.505 176.870 0.174 0.000 1.115 397 L CA 0.198 55.160 54.840 0.204 0.000 0.820 397 L CB -0.522 41.581 42.059 0.073 0.000 0.944 397 L HN 0.449 nan 8.230 nan 0.000 0.452 398 G N 0.000 108.880 108.800 0.133 0.000 5.446 398 G HA2 0.000 3.922 3.960 -0.063 0.000 0.244 398 G HA3 0.000 3.922 3.960 -0.063 0.000 0.244 398 G CA 0.000 45.156 45.100 0.094 0.000 0.502 398 G HN 0.000 nan 8.290 nan 0.000 0.925