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 3a0n_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVISTLDLNL LTKGGGSWNV DGVNMKKSAV TTFDGKRVVK AVYDKNSGTS DATA SEQUENCE ANPGVGGFSF SAVPDGLNKN AITFAWEVFY PKGFDFARGG KHGGTFIGHG DATA SEQUENCE AASGYQHSKT GASNRIMWQE KGGVIDYIYP PSDLKQKIPG LDPEGHGIGF DATA SEQUENCE FQDDFKNALK YDVWNRIEIG TKMNTFKNGI PQLDGESYVI VNGKKEVLKR DATA SEQUENCE INWSRSPDLL ISRFDWNTFF GGPLPSPKNQ VAYFTNFQMK KY 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.516 175.510 0.011 0.000 1.280 2 N CA 0.000 53.055 53.050 0.008 0.000 0.885 2 N CB 0.000 38.490 38.487 0.004 0.000 1.341 3 V N 2.534 122.459 119.914 0.018 0.000 2.446 3 V HA 0.181 4.240 4.120 -0.102 0.000 0.276 3 V C 1.770 177.886 176.094 0.037 0.000 1.030 3 V CA 0.231 62.550 62.300 0.033 0.000 1.033 3 V CB 0.502 32.352 31.823 0.045 0.000 0.993 3 V HN 0.181 nan 8.190 nan 0.000 0.477 4 I N 3.281 123.871 120.570 0.032 0.000 2.235 4 I HA 0.007 4.116 4.170 -0.102 0.000 0.241 4 I C 1.062 177.232 176.117 0.088 0.000 1.085 4 I CA 1.081 62.402 61.300 0.035 0.000 1.378 4 I CB 0.150 38.144 38.000 -0.010 0.000 1.076 4 I HN 0.795 nan 8.210 nan 0.000 0.415 5 S N -1.183 114.616 115.700 0.165 0.000 2.596 5 S HA 0.522 4.931 4.470 -0.102 0.000 0.270 5 S C -0.616 174.228 174.600 0.407 0.000 1.155 5 S CA -0.776 57.592 58.200 0.280 0.000 0.827 5 S CB 2.212 65.633 63.200 0.368 0.000 1.130 5 S HN -0.022 nan 8.310 nan 0.000 0.467 6 T N 2.128 116.849 114.554 0.278 0.000 2.824 6 T HA 0.521 4.810 4.350 -0.102 0.000 0.282 6 T C -0.681 173.836 174.700 -0.305 0.000 0.993 6 T CA -0.500 61.641 62.100 0.068 0.000 0.967 6 T CB 1.193 70.067 68.868 0.010 0.000 0.960 6 T HN 0.714 nan 8.240 nan 0.000 0.441 7 L N 3.382 124.073 121.223 -0.888 0.000 2.455 7 L HA 0.305 4.584 4.340 -0.102 0.000 0.272 7 L C 0.092 176.645 176.870 -0.529 0.000 1.174 7 L CA -0.048 54.066 54.840 -1.211 0.000 0.869 7 L CB 0.269 41.394 42.059 -1.558 0.000 1.130 7 L HN 0.515 nan 8.230 nan 0.000 0.474 8 D N 4.471 124.632 120.400 -0.398 0.000 2.365 8 D HA 0.094 4.673 4.640 -0.102 0.000 0.237 8 D C 1.067 177.215 176.300 -0.254 0.000 1.190 8 D CA 0.044 53.899 54.000 -0.242 0.000 0.867 8 D CB 0.596 41.300 40.800 -0.159 0.000 1.050 8 D HN 0.655 nan 8.370 nan 0.000 0.491 9 L N 3.284 124.375 121.223 -0.220 0.000 2.275 9 L HA -0.112 4.167 4.340 -0.102 0.000 0.215 9 L C 1.677 178.439 176.870 -0.180 0.000 1.119 9 L CA 0.407 55.111 54.840 -0.227 0.000 0.790 9 L CB -0.249 41.717 42.059 -0.156 0.000 0.919 9 L HN 0.337 nan 8.230 nan 0.000 0.443 10 N N 0.206 118.824 118.700 -0.137 0.000 2.573 10 N HA -0.058 4.621 4.740 -0.102 0.000 0.187 10 N C 1.423 176.867 175.510 -0.110 0.000 1.107 10 N CA 0.946 53.931 53.050 -0.108 0.000 0.918 10 N CB 0.098 38.536 38.487 -0.082 0.000 0.966 10 N HN 0.415 nan 8.380 nan 0.000 0.448 11 L N -0.256 120.886 121.223 -0.135 0.000 2.693 11 L HA 0.171 4.449 4.340 -0.102 0.000 0.235 11 L C 1.664 178.443 176.870 -0.152 0.000 1.127 11 L CA -0.124 54.644 54.840 -0.119 0.000 0.914 11 L CB 0.086 42.084 42.059 -0.100 0.000 1.193 11 L HN -0.009 nan 8.230 nan 0.000 0.502 12 L N 0.855 121.947 121.223 -0.218 0.000 2.081 12 L HA -0.196 4.083 4.340 -0.102 0.000 0.212 12 L C 2.312 179.067 176.870 -0.191 0.000 1.080 12 L CA 2.496 57.160 54.840 -0.293 0.000 0.754 12 L CB -0.404 41.430 42.059 -0.375 0.000 0.893 12 L HN 0.410 nan 8.230 nan 0.000 0.433 13 T N -4.071 110.406 114.554 -0.129 0.000 3.122 13 T HA 0.123 4.412 4.350 -0.102 0.000 0.250 13 T C 0.702 175.370 174.700 -0.053 0.000 1.067 13 T CA -0.140 61.914 62.100 -0.077 0.000 0.966 13 T CB -0.250 68.580 68.868 -0.063 0.000 1.002 13 T HN 0.497 nan 8.240 nan 0.000 0.542 14 K N 0.526 120.892 120.400 -0.057 0.000 2.972 14 K HA 0.554 4.813 4.320 -0.102 0.000 0.209 14 K C 0.999 177.585 176.600 -0.024 0.000 1.128 14 K CA -0.365 55.901 56.287 -0.035 0.000 1.024 14 K CB 0.499 32.978 32.500 -0.035 0.000 0.754 14 K HN 0.281 nan 8.250 nan 0.000 0.454 15 G N 0.525 109.313 108.800 -0.020 0.000 2.195 15 G HA2 -0.237 3.662 3.960 -0.102 0.000 0.224 15 G HA3 -0.237 3.662 3.960 -0.102 0.000 0.224 15 G C 0.798 175.710 174.900 0.020 0.000 0.990 15 G CA -0.057 45.048 45.100 0.007 0.000 0.639 15 G HN 0.906 nan 8.290 nan 0.000 0.514 16 G N -0.541 108.247 108.800 -0.020 0.000 2.162 16 G HA2 0.310 4.209 3.960 -0.102 0.000 0.260 16 G HA3 0.310 4.209 3.960 -0.102 0.000 0.260 16 G C 1.755 176.684 174.900 0.048 0.000 0.976 16 G CA 0.747 45.839 45.100 -0.013 0.000 0.655 16 G HN 2.763 nan 8.290 nan 0.000 0.533 17 G N -0.496 108.328 108.800 0.040 0.000 2.547 17 G HA2 0.004 3.903 3.960 -0.102 0.000 0.271 17 G HA3 0.004 3.903 3.960 -0.102 0.000 0.271 17 G C 1.516 176.495 174.900 0.131 0.000 1.209 17 G CA 2.296 47.434 45.100 0.064 0.000 0.959 17 G HN 2.065 nan 8.290 nan 0.000 0.563 18 S N -1.019 114.784 115.700 0.171 0.000 2.547 18 S HA -0.041 4.368 4.470 -0.102 0.000 0.235 18 S C 1.664 176.438 174.600 0.290 0.000 0.980 18 S CA 1.836 60.155 58.200 0.199 0.000 0.941 18 S CB -0.265 63.049 63.200 0.190 0.000 0.763 18 S HN 0.657 nan 8.310 nan 0.000 0.532 19 W N 2.264 123.591 121.300 0.045 0.000 2.800 19 W HA 0.321 4.921 4.660 -0.101 0.000 0.249 19 W C 0.253 176.820 176.519 0.079 0.000 1.294 19 W CA -0.248 57.144 57.345 0.079 0.000 1.402 19 W CB -1.154 28.348 29.460 0.070 0.000 1.126 19 W HN 0.401 nan 8.180 nan 0.000 0.652 20 N N -0.942 117.892 118.700 0.224 0.000 2.696 20 N HA -0.173 4.506 4.740 -0.102 0.000 0.256 20 N C -0.956 174.647 175.510 0.157 0.000 1.031 20 N CA 0.079 53.213 53.050 0.140 0.000 0.730 20 N CB -1.566 36.977 38.487 0.094 0.000 0.894 20 N HN -0.223 nan 8.380 nan 0.000 0.544 21 V N 0.575 120.588 119.914 0.165 0.000 2.546 21 V HA 0.456 4.514 4.120 -0.102 0.000 0.284 21 V C 0.583 176.740 176.094 0.105 0.000 1.050 21 V CA 0.168 62.567 62.300 0.166 0.000 0.981 21 V CB 1.471 33.346 31.823 0.086 0.000 0.990 21 V HN 0.586 nan 8.190 nan 0.000 0.474 22 D N 1.723 122.196 120.400 0.121 0.000 2.825 22 D HA 0.494 5.073 4.640 -0.102 0.000 0.327 22 D C 0.557 176.907 176.300 0.083 0.000 1.277 22 D CA -0.093 53.952 54.000 0.076 0.000 0.950 22 D CB 0.777 41.606 40.800 0.047 0.000 1.438 22 D HN 0.954 nan 8.370 nan 0.000 0.526 23 G N -0.978 107.849 108.800 0.045 0.000 2.305 23 G HA2 -0.130 3.769 3.960 -0.102 0.000 0.287 23 G HA3 -0.130 3.769 3.960 -0.102 0.000 0.287 23 G C 0.017 174.959 174.900 0.070 0.000 1.036 23 G CA 0.390 45.507 45.100 0.030 0.000 0.887 23 G HN 0.633 nan 8.290 nan 0.000 0.505 24 V N 0.472 120.439 119.914 0.089 0.000 2.583 24 V HA 0.476 4.535 4.120 -0.102 0.000 0.287 24 V C 0.436 176.589 176.094 0.099 0.000 1.051 24 V CA -0.407 61.971 62.300 0.130 0.000 1.010 24 V CB 1.715 33.595 31.823 0.095 0.000 0.988 24 V HN 0.448 nan 8.190 nan 0.000 0.478 25 N N 4.755 123.537 118.700 0.137 0.000 2.609 25 N HA 0.317 4.996 4.740 -0.102 0.000 0.268 25 N C 0.391 176.007 175.510 0.177 0.000 1.106 25 N CA -0.524 52.593 53.050 0.112 0.000 0.823 25 N CB 1.363 39.896 38.487 0.076 0.000 1.263 25 N HN 0.455 nan 8.380 nan 0.000 0.533 26 M N 1.709 121.390 119.600 0.134 0.000 2.476 26 M HA 0.027 4.446 4.480 -0.102 0.000 0.262 26 M C 0.884 177.256 176.300 0.120 0.000 1.079 26 M CA 0.664 56.042 55.300 0.131 0.000 1.104 26 M CB -0.921 31.689 32.600 0.017 0.000 1.409 26 M HN 0.508 nan 8.290 nan 0.000 0.467 27 K N 0.371 120.828 120.400 0.094 0.000 1.779 27 K HA -0.300 3.959 4.320 -0.102 0.000 0.128 27 K C 0.885 177.511 176.600 0.045 0.000 1.288 27 K CA 2.022 58.353 56.287 0.074 0.000 0.398 27 K CB -1.154 31.408 32.500 0.104 0.000 0.609 27 K HN 0.198 nan 8.250 nan 0.000 0.874 28 K N 1.230 121.654 120.400 0.039 0.000 2.374 28 K HA 0.177 4.435 4.320 -0.102 0.000 0.196 28 K C -0.052 176.540 176.600 -0.013 0.000 1.023 28 K CA -0.067 56.228 56.287 0.014 0.000 1.103 28 K CB 0.653 33.164 32.500 0.018 0.000 0.848 28 K HN 0.218 nan 8.250 nan 0.000 0.528 29 S N 0.804 116.489 115.700 -0.024 0.000 2.652 29 S HA 0.606 5.015 4.470 -0.102 0.000 0.270 29 S C -0.262 174.253 174.600 -0.142 0.000 1.243 29 S CA -0.797 57.341 58.200 -0.103 0.000 0.999 29 S CB 1.564 64.666 63.200 -0.163 0.000 0.973 29 S HN 0.310 nan 8.310 nan 0.000 0.544 30 A N 0.963 123.678 122.820 -0.175 0.000 2.589 30 A HA 0.608 4.867 4.320 -0.102 0.000 0.296 30 A C -1.009 176.492 177.584 -0.138 0.000 1.062 30 A CA -0.669 51.285 52.037 -0.138 0.000 0.686 30 A CB 0.812 19.772 19.000 -0.066 0.000 1.282 30 A HN 0.555 nan 8.150 nan 0.000 0.404 31 V N 1.615 121.450 119.914 -0.133 0.000 2.521 31 V HA 0.544 4.603 4.120 -0.102 0.000 0.286 31 V C 0.775 176.849 176.094 -0.034 0.000 1.034 31 V CA 1.012 63.255 62.300 -0.094 0.000 1.045 31 V CB 0.650 32.406 31.823 -0.111 0.000 0.974 31 V HN 1.115 nan 8.190 nan 0.000 0.480 32 T N 3.207 117.767 114.554 0.011 0.000 2.645 32 T HA 0.431 4.719 4.350 -0.102 0.000 0.300 32 T C -0.670 174.063 174.700 0.054 0.000 1.210 32 T CA -0.308 61.815 62.100 0.039 0.000 1.034 32 T CB 2.098 71.011 68.868 0.075 0.000 1.537 32 T HN 0.599 nan 8.240 nan 0.000 0.492 33 T N 1.941 116.530 114.554 0.057 0.000 2.797 33 T HA 0.717 5.006 4.350 -0.102 0.000 0.279 33 T C -1.608 173.145 174.700 0.088 0.000 0.991 33 T CA -0.278 61.847 62.100 0.041 0.000 0.979 33 T CB 0.493 69.357 68.868 -0.007 0.000 0.943 33 T HN 0.424 nan 8.240 nan 0.000 0.444 34 F N 3.019 122.890 119.950 -0.131 0.000 2.588 34 F HA 0.439 4.905 4.527 -0.102 0.000 0.318 34 F C -0.159 175.524 175.800 -0.195 0.000 1.155 34 F CA -0.782 57.057 58.000 -0.268 0.000 0.967 34 F CB 1.523 40.146 39.000 -0.630 0.000 1.236 34 F HN 0.630 nan 8.300 nan 0.000 0.455 35 D N 4.307 124.127 120.400 -0.967 0.000 2.870 35 D HA -0.156 4.423 4.640 -0.102 0.000 0.228 35 D C 1.023 177.162 176.300 -0.268 0.000 1.147 35 D CA 2.144 55.744 54.000 -0.667 0.000 0.757 35 D CB -1.155 39.298 40.800 -0.577 0.000 1.091 35 D HN 1.693 nan 8.370 nan 0.000 0.429 36 G N -0.624 108.039 108.800 -0.228 0.000 2.155 36 G HA2 -0.364 3.535 3.960 -0.102 0.000 0.257 36 G HA3 -0.364 3.535 3.960 -0.102 0.000 0.257 36 G C 0.326 175.147 174.900 -0.133 0.000 0.983 36 G CA 0.927 45.939 45.100 -0.146 0.000 0.676 36 G HN 0.627 nan 8.290 nan 0.000 0.528 37 K N -0.872 119.445 120.400 -0.138 0.000 2.267 37 K HA 0.638 4.897 4.320 -0.102 0.000 0.246 37 K C 0.014 176.566 176.600 -0.081 0.000 0.954 37 K CA -1.236 54.957 56.287 -0.157 0.000 0.824 37 K CB 1.338 33.651 32.500 -0.311 0.000 1.167 37 K HN 0.034 nan 8.250 nan 0.000 0.431 38 R N 1.771 122.221 120.500 -0.084 0.000 2.234 38 R HA 0.217 4.496 4.340 -0.102 0.000 0.324 38 R C -0.837 175.462 176.300 -0.001 0.000 1.054 38 R CA -0.302 55.775 56.100 -0.039 0.000 0.912 38 R CB 0.222 30.488 30.300 -0.056 0.000 1.030 38 R HN 0.526 nan 8.270 nan 0.000 0.455 39 V N 1.245 121.200 119.914 0.069 0.000 3.141 39 V HA 0.678 4.737 4.120 -0.102 0.000 0.312 39 V C -0.840 175.338 176.094 0.139 0.000 1.157 39 V CA -1.041 61.362 62.300 0.172 0.000 1.041 39 V CB 2.370 34.389 31.823 0.327 0.000 1.071 39 V HN 0.279 nan 8.190 nan 0.000 0.441 40 V N 2.000 122.025 119.914 0.185 0.000 2.383 40 V HA 0.406 4.465 4.120 -0.102 0.000 0.275 40 V C 0.322 176.492 176.094 0.126 0.000 1.036 40 V CA -0.462 61.836 62.300 -0.005 0.000 0.889 40 V CB 1.157 32.764 31.823 -0.360 0.000 0.985 40 V HN 0.978 nan 8.190 nan 0.000 0.459 41 K N 4.340 124.764 120.400 0.041 0.000 2.292 41 K HA 0.526 4.785 4.320 -0.102 0.000 0.290 41 K C 0.130 176.653 176.600 -0.130 0.000 1.083 41 K CA -0.321 55.923 56.287 -0.071 0.000 0.918 41 K CB 0.488 32.978 32.500 -0.016 0.000 1.089 41 K HN 0.840 nan 8.250 nan 0.000 0.473 42 A N 4.436 127.229 122.820 -0.044 0.000 2.302 42 A HA 0.287 4.546 4.320 -0.102 0.000 0.295 42 A C -0.464 176.996 177.584 -0.208 0.000 1.235 42 A CA -0.626 51.417 52.037 0.011 0.000 0.876 42 A CB 0.621 19.879 19.000 0.430 0.000 1.133 42 A HN 0.512 nan 8.150 nan 0.000 0.533 43 V N 4.124 123.919 119.914 -0.198 0.000 2.370 43 V HA 0.269 4.328 4.120 -0.102 0.000 0.279 43 V C -1.054 174.966 176.094 -0.124 0.000 1.029 43 V CA -0.125 62.114 62.300 -0.102 0.000 0.870 43 V CB 0.336 32.137 31.823 -0.036 0.000 0.984 43 V HN 0.723 nan 8.190 nan 0.000 0.451 44 Y N 2.518 122.937 120.300 0.200 0.000 2.388 44 Y HA 0.420 4.909 4.550 -0.102 0.000 0.328 44 Y C 0.439 176.369 175.900 0.049 0.000 0.963 44 Y CA -1.198 57.026 58.100 0.206 0.000 1.240 44 Y CB 0.736 39.406 38.460 0.351 0.000 1.118 44 Y HN 0.576 nan 8.280 nan 0.000 0.484 45 D N 2.514 123.008 120.400 0.157 0.000 2.382 45 D HA -0.008 4.571 4.640 -0.102 0.000 0.240 45 D C 0.163 176.459 176.300 -0.006 0.000 1.146 45 D CA -0.197 53.839 54.000 0.059 0.000 0.897 45 D CB 0.865 41.694 40.800 0.048 0.000 1.197 45 D HN 0.415 nan 8.370 nan 0.000 0.432 46 K N 1.305 121.678 120.400 -0.046 0.000 2.550 46 K HA -0.184 4.075 4.320 -0.102 0.000 0.280 46 K C 0.436 177.004 176.600 -0.054 0.000 0.987 46 K CA 0.179 56.416 56.287 -0.082 0.000 1.048 46 K CB 0.106 32.570 32.500 -0.061 0.000 0.879 46 K HN 0.362 nan 8.250 nan 0.000 0.491 47 N N 1.378 120.033 118.700 -0.075 0.000 2.747 47 N HA -0.184 4.495 4.740 -0.102 0.000 0.249 47 N C -1.447 174.068 175.510 0.008 0.000 1.107 47 N CA 1.170 54.200 53.050 -0.033 0.000 0.707 47 N CB -1.217 37.260 38.487 -0.017 0.000 1.054 47 N HN 0.636 nan 8.380 nan 0.000 0.555 48 S N -2.375 113.337 115.700 0.020 0.000 2.608 48 S HA 0.912 5.321 4.470 -0.102 0.000 0.291 48 S C 1.018 175.732 174.600 0.190 0.000 1.146 48 S CA 0.285 58.551 58.200 0.109 0.000 1.043 48 S CB 2.724 66.031 63.200 0.179 0.000 1.037 48 S HN 0.634 nan 8.310 nan 0.000 0.520 49 G N 1.222 110.155 108.800 0.221 0.000 2.687 49 G HA2 0.351 4.250 3.960 -0.102 0.000 0.106 49 G HA3 0.351 4.250 3.960 -0.102 0.000 0.106 49 G C 0.059 175.038 174.900 0.132 0.000 1.082 49 G CA 0.216 45.507 45.100 0.317 0.000 1.394 49 G HN 1.232 nan 8.290 nan 0.000 0.627 50 T N -0.847 113.719 114.554 0.021 0.000 2.867 50 T HA 0.479 4.768 4.350 -0.102 0.000 0.286 50 T C 1.915 176.549 174.700 -0.111 0.000 1.022 50 T CA 1.262 63.251 62.100 -0.185 0.000 0.933 50 T CB 1.108 69.907 68.868 -0.115 0.000 1.280 50 T HN 1.303 nan 8.240 nan 0.000 0.566 51 S N -0.460 115.165 115.700 -0.125 0.000 2.547 51 S HA 0.054 4.463 4.470 -0.102 0.000 0.235 51 S C 2.114 176.692 174.600 -0.037 0.000 0.980 51 S CA 0.399 58.556 58.200 -0.071 0.000 0.941 51 S CB -1.069 62.090 63.200 -0.069 0.000 0.763 51 S HN 0.976 nan 8.310 nan 0.000 0.532 52 A N 1.852 124.656 122.820 -0.027 0.000 2.119 52 A HA 0.136 4.395 4.320 -0.102 0.000 0.217 52 A C 0.689 178.273 177.584 0.001 0.000 1.153 52 A CA 0.248 52.279 52.037 -0.011 0.000 0.692 52 A CB -0.251 18.747 19.000 -0.003 0.000 0.799 52 A HN 0.600 nan 8.150 nan 0.000 0.458 53 N N -0.019 118.685 118.700 0.008 0.000 2.372 53 N HA 0.295 4.974 4.740 -0.102 0.000 0.291 53 N C -2.387 173.133 175.510 0.017 0.000 1.024 53 N CA -1.452 51.610 53.050 0.020 0.000 0.873 53 N CB 1.710 40.225 38.487 0.046 0.000 1.206 53 N HN 0.045 nan 8.380 nan 0.000 0.486 54 P HA 0.011 nan 4.420 nan 0.000 0.231 54 P C 0.745 178.056 177.300 0.018 0.000 1.168 54 P CA 0.372 63.479 63.100 0.011 0.000 0.779 54 P CB 0.374 32.078 31.700 0.006 0.000 0.844 55 G N 0.663 109.479 108.800 0.026 0.000 2.594 55 G HA2 0.301 4.200 3.960 -0.102 0.000 0.243 55 G HA3 0.301 4.200 3.960 -0.102 0.000 0.243 55 G C -0.411 174.524 174.900 0.058 0.000 1.229 55 G CA -0.248 44.874 45.100 0.037 0.000 0.843 55 G HN -0.026 nan 8.290 nan 0.000 0.578 56 V N 0.836 120.787 119.914 0.063 0.000 2.407 56 V HA 0.739 4.798 4.120 -0.102 0.000 0.278 56 V C 0.802 176.972 176.094 0.127 0.000 1.037 56 V CA 0.265 62.612 62.300 0.079 0.000 0.900 56 V CB 0.891 32.748 31.823 0.056 0.000 0.983 56 V HN 1.103 nan 8.190 nan 0.000 0.459 57 G N 2.200 111.109 108.800 0.182 0.000 2.733 57 G HA2 0.715 4.614 3.960 -0.102 0.000 0.297 57 G HA3 0.715 4.614 3.960 -0.102 0.000 0.297 57 G C -0.201 174.863 174.900 0.274 0.000 1.422 57 G CA 0.295 45.560 45.100 0.274 0.000 0.942 57 G HN 1.356 nan 8.290 nan 0.000 0.510 58 G N -0.312 108.518 108.800 0.049 0.000 2.632 58 G HA2 0.447 4.346 3.960 -0.102 0.000 0.224 58 G HA3 0.447 4.346 3.960 -0.102 0.000 0.224 58 G C -0.259 174.838 174.900 0.329 0.000 1.341 58 G CA 0.468 45.650 45.100 0.137 0.000 0.880 58 G HN 2.313 nan 8.290 nan 0.000 0.566 59 F N -1.977 118.050 119.950 0.128 0.000 2.741 59 F HA 0.818 5.286 4.527 -0.099 0.000 0.311 59 F C -0.236 175.687 175.800 0.204 0.000 1.149 59 F CA -0.260 57.831 58.000 0.151 0.000 0.930 59 F CB 1.336 40.430 39.000 0.157 0.000 1.312 59 F HN 1.629 nan 8.300 nan 0.000 0.450 60 S N 1.086 116.915 115.700 0.214 0.000 2.579 60 S HA 0.932 5.340 4.470 -0.102 0.000 0.272 60 S C -1.348 173.408 174.600 0.260 0.000 1.141 60 S CA -0.667 57.559 58.200 0.044 0.000 0.843 60 S CB 2.377 65.541 63.200 -0.059 0.000 1.122 60 S HN 1.702 nan 8.310 nan 0.000 0.468 61 F N -1.844 118.118 119.950 0.020 0.000 2.741 61 F HA 0.858 5.326 4.527 -0.099 0.000 0.311 61 F C -1.198 174.566 175.800 -0.060 0.000 1.149 61 F CA -0.857 57.145 58.000 0.002 0.000 0.930 61 F CB 0.945 39.963 39.000 0.030 0.000 1.312 61 F HN 0.589 nan 8.300 nan 0.000 0.450 62 S N 0.608 116.397 115.700 0.148 0.000 2.542 62 S HA 0.959 5.368 4.470 -0.102 0.000 0.293 62 S C -1.035 173.716 174.600 0.253 0.000 1.089 62 S CA -0.427 57.776 58.200 0.006 0.000 0.961 62 S CB 1.748 64.896 63.200 -0.087 0.000 1.062 62 S HN 1.124 nan 8.310 nan 0.000 0.483 63 A N 1.322 124.275 122.820 0.221 0.000 2.449 63 A HA 0.764 5.023 4.320 -0.102 0.000 0.302 63 A C -1.304 176.352 177.584 0.119 0.000 1.048 63 A CA -0.635 51.573 52.037 0.284 0.000 0.708 63 A CB 1.354 20.672 19.000 0.530 0.000 1.274 63 A HN 0.648 nan 8.150 nan 0.000 0.410 64 V N 3.243 123.208 119.914 0.085 0.000 2.313 64 V HA 0.283 4.342 4.120 -0.102 0.000 0.262 64 V C -2.640 173.450 176.094 -0.007 0.000 1.011 64 V CA -1.313 61.010 62.300 0.038 0.000 0.858 64 V CB 0.711 32.558 31.823 0.040 0.000 1.104 64 V HN 0.713 nan 8.190 nan 0.000 0.456 65 P HA 0.172 nan 4.420 nan 0.000 0.271 65 P C -0.267 176.974 177.300 -0.099 0.000 1.216 65 P CA -0.195 62.769 63.100 -0.227 0.000 0.776 65 P CB 0.507 31.761 31.700 -0.742 0.000 0.881 66 D N 1.977 122.357 120.400 -0.033 0.000 2.533 66 D HA 0.171 4.749 4.640 -0.102 0.000 0.236 66 D C 1.638 177.919 176.300 -0.031 0.000 1.137 66 D CA 1.816 55.812 54.000 -0.008 0.000 0.867 66 D CB -0.100 40.718 40.800 0.030 0.000 1.170 66 D HN 0.710 nan 8.370 nan 0.000 0.474 67 G N 1.514 110.301 108.800 -0.022 0.000 2.175 67 G HA2 -0.283 3.615 3.960 -0.102 0.000 0.244 67 G HA3 -0.283 3.615 3.960 -0.102 0.000 0.244 67 G C 0.312 175.179 174.900 -0.055 0.000 0.982 67 G CA 0.049 45.130 45.100 -0.031 0.000 0.641 67 G HN 0.528 nan 8.290 nan 0.000 0.527 68 L N 2.026 123.218 121.223 -0.052 0.000 2.565 68 L HA 0.462 4.741 4.340 -0.102 0.000 0.275 68 L C 0.449 177.309 176.870 -0.016 0.000 1.137 68 L CA -0.627 54.190 54.840 -0.037 0.000 0.915 68 L CB 0.237 42.305 42.059 0.014 0.000 1.232 68 L HN 0.245 nan 8.230 nan 0.000 0.473 69 N N 4.251 122.933 118.700 -0.031 0.000 2.420 69 N HA 0.012 4.691 4.740 -0.102 0.000 0.262 69 N C 0.541 176.048 175.510 -0.005 0.000 1.144 69 N CA 0.290 53.331 53.050 -0.015 0.000 0.952 69 N CB 0.852 39.328 38.487 -0.018 0.000 1.081 69 N HN 0.660 nan 8.380 nan 0.000 0.480 70 K N 2.173 122.576 120.400 0.005 0.000 2.439 70 K HA -0.081 4.177 4.320 -0.102 0.000 0.197 70 K C 0.984 177.585 176.600 0.001 0.000 1.041 70 K CA 0.860 57.155 56.287 0.013 0.000 0.970 70 K CB 0.203 32.718 32.500 0.024 0.000 0.773 70 K HN 0.620 nan 8.250 nan 0.000 0.479 71 N N 0.028 118.723 118.700 -0.009 0.000 2.402 71 N HA 0.016 4.695 4.740 -0.102 0.000 0.174 71 N C -0.104 175.351 175.510 -0.092 0.000 1.027 71 N CA 0.343 53.381 53.050 -0.021 0.000 0.891 71 N CB 0.496 38.981 38.487 -0.003 0.000 1.016 71 N HN -0.034 nan 8.380 nan 0.000 0.439 72 A N -0.580 122.183 122.820 -0.096 0.000 2.532 72 A HA 0.696 4.954 4.320 -0.102 0.000 0.296 72 A C -1.904 175.656 177.584 -0.039 0.000 1.058 72 A CA -0.559 51.376 52.037 -0.169 0.000 0.729 72 A CB 0.890 19.719 19.000 -0.285 0.000 1.285 72 A HN 0.143 nan 8.150 nan 0.000 0.396 73 I N 0.489 121.065 120.570 0.011 0.000 2.828 73 I HA 0.651 4.760 4.170 -0.102 0.000 0.295 73 I C -0.704 175.409 176.117 -0.007 0.000 1.459 73 I CA 0.414 61.700 61.300 -0.025 0.000 1.015 73 I CB 2.522 40.454 38.000 -0.112 0.000 1.345 73 I HN 0.652 nan 8.210 nan 0.000 0.449 74 T N 5.835 120.301 114.554 -0.147 0.000 2.863 74 T HA 0.677 4.966 4.350 -0.102 0.000 0.285 74 T C -1.080 173.417 174.700 -0.338 0.000 1.009 74 T CA -0.159 61.858 62.100 -0.139 0.000 0.989 74 T CB 0.739 69.567 68.868 -0.068 0.000 1.004 74 T HN 0.199 nan 8.240 nan 0.000 0.455 75 F N 1.431 121.446 119.950 0.108 0.000 2.522 75 F HA 0.770 5.234 4.527 -0.104 0.000 0.324 75 F C 0.346 176.279 175.800 0.221 0.000 1.077 75 F CA -0.730 57.364 58.000 0.157 0.000 0.944 75 F CB 1.769 40.828 39.000 0.098 0.000 1.175 75 F HN 0.674 nan 8.300 nan 0.000 0.468 76 A N 2.455 125.540 122.820 0.441 0.000 2.515 76 A HA 0.871 5.129 4.320 -0.102 0.000 0.298 76 A C -2.056 175.747 177.584 0.366 0.000 1.059 76 A CA -0.657 51.465 52.037 0.142 0.000 0.698 76 A CB 1.092 20.123 19.000 0.052 0.000 1.289 76 A HN 0.909 nan 8.150 nan 0.000 0.404 77 W N 0.057 121.417 121.300 0.100 0.000 3.025 77 W HA 0.761 5.357 4.660 -0.106 0.000 0.343 77 W C -1.004 175.514 176.519 -0.003 0.000 1.246 77 W CA -0.653 56.609 57.345 -0.139 0.000 1.178 77 W CB 0.657 29.818 29.460 -0.498 0.000 1.463 77 W HN 0.649 nan 8.180 nan 0.000 0.578 78 E N 0.896 121.210 120.200 0.190 0.000 2.227 78 E HA 0.629 4.918 4.350 -0.102 0.000 0.268 78 E C -1.643 175.220 176.600 0.438 0.000 0.907 78 E CA -1.403 55.167 56.400 0.283 0.000 0.786 78 E CB 3.119 32.970 29.700 0.251 0.000 1.191 78 E HN 0.379 nan 8.360 nan 0.000 0.411 79 V N 3.468 123.585 119.914 0.338 0.000 2.686 79 V HA 0.500 4.559 4.120 -0.102 0.000 0.306 79 V C -1.895 174.031 176.094 -0.280 0.000 1.065 79 V CA -0.670 61.562 62.300 -0.113 0.000 0.894 79 V CB 1.386 32.968 31.823 -0.401 0.000 1.004 79 V HN 0.688 nan 8.190 nan 0.000 0.424 80 F N 7.156 126.642 119.950 -0.774 0.000 2.426 80 F HA 0.677 5.143 4.527 -0.102 0.000 0.348 80 F C -1.298 174.028 175.800 -0.790 0.000 1.124 80 F CA -0.492 56.977 58.000 -0.885 0.000 1.008 80 F CB 1.244 39.360 39.000 -1.473 0.000 1.139 80 F HN 0.547 nan 8.300 nan 0.000 0.452 81 Y N 6.765 126.788 120.300 -0.461 0.000 2.417 81 Y HA 0.392 4.880 4.550 -0.103 0.000 0.336 81 Y C -2.272 173.560 175.900 -0.112 0.000 0.961 81 Y CA -2.898 54.982 58.100 -0.366 0.000 1.215 81 Y CB 0.691 38.869 38.460 -0.469 0.000 1.120 81 Y HN 0.480 nan 8.280 nan 0.000 0.499 82 P HA -0.042 nan 4.420 nan 0.000 0.267 82 P C -0.213 177.195 177.300 0.181 0.000 1.200 82 P CA -0.300 62.976 63.100 0.294 0.000 0.772 82 P CB 0.677 32.576 31.700 0.331 0.000 0.855 83 K N 1.949 122.351 120.400 0.003 0.000 2.524 83 K HA 0.121 4.380 4.320 -0.102 0.000 0.279 83 K C 1.281 177.681 176.600 -0.334 0.000 0.993 83 K CA 1.385 57.430 56.287 -0.404 0.000 1.030 83 K CB -0.590 31.768 32.500 -0.237 0.000 0.891 83 K HN 0.785 nan 8.250 nan 0.000 0.488 84 G N 3.614 112.074 108.800 -0.567 0.000 2.234 84 G HA2 -0.292 3.606 3.960 -0.102 0.000 0.235 84 G HA3 -0.292 3.606 3.960 -0.102 0.000 0.235 84 G C 0.071 174.930 174.900 -0.068 0.000 0.997 84 G CA -0.052 44.911 45.100 -0.228 0.000 0.623 84 G HN 0.646 nan 8.290 nan 0.000 0.514 85 F N 2.674 122.561 119.950 -0.105 0.000 2.623 85 F HA 0.406 4.871 4.527 -0.103 0.000 0.383 85 F C 0.456 176.168 175.800 -0.147 0.000 1.077 85 F CA 0.412 58.355 58.000 -0.095 0.000 1.268 85 F CB 0.648 39.565 39.000 -0.137 0.000 1.053 85 F HN 0.086 nan 8.300 nan 0.000 0.571 86 D N 6.118 126.241 120.400 -0.462 0.000 2.373 86 D HA 0.102 4.681 4.640 -0.102 0.000 0.227 86 D C 0.353 176.594 176.300 -0.099 0.000 1.091 86 D CA -0.274 53.624 54.000 -0.170 0.000 0.840 86 D CB 0.363 41.089 40.800 -0.124 0.000 1.060 86 D HN 0.433 nan 8.370 nan 0.000 0.502 87 F N 2.975 123.082 119.950 0.262 0.000 2.699 87 F HA 0.144 4.610 4.527 -0.101 0.000 0.298 87 F C 1.989 178.107 175.800 0.531 0.000 1.154 87 F CA 0.619 58.848 58.000 0.381 0.000 1.457 87 F CB -0.454 38.656 39.000 0.183 0.000 1.106 87 F HN 0.604 nan 8.300 nan 0.000 0.585 88 A N 0.549 123.677 122.820 0.514 0.000 5.479 88 A HA -0.322 3.936 4.320 -0.102 0.000 0.301 88 A C 1.400 179.141 177.584 0.261 0.000 1.961 88 A CA 1.415 53.678 52.037 0.378 0.000 0.716 88 A CB -1.015 18.300 19.000 0.526 0.000 1.266 88 A HN 0.283 nan 8.150 nan 0.000 0.372 89 R N 1.561 122.158 120.500 0.162 0.000 2.633 89 R HA 0.464 4.743 4.340 -0.102 0.000 0.348 89 R C 0.610 176.837 176.300 -0.121 0.000 1.100 89 R CA 1.247 57.368 56.100 0.035 0.000 1.068 89 R CB -0.393 29.913 30.300 0.011 0.000 1.351 89 R HN 2.337 nan 8.270 nan 0.000 0.575 90 G N -1.118 107.545 108.800 -0.230 0.000 2.484 90 G HA2 0.230 4.129 3.960 -0.102 0.000 0.685 90 G HA3 0.230 4.129 3.960 -0.102 0.000 0.685 90 G C -0.592 173.480 174.900 -1.379 0.000 1.294 90 G CA -0.624 44.000 45.100 -0.793 0.000 0.879 90 G HN 0.431 nan 8.290 nan 0.000 0.646 91 G N -0.411 107.008 108.800 -2.302 0.000 2.548 91 G HA2 0.741 4.640 3.960 -0.102 0.000 0.301 91 G HA3 0.741 4.640 3.960 -0.102 0.000 0.301 91 G C -1.515 172.405 174.900 -1.632 0.000 1.349 91 G CA -0.621 43.148 45.100 -2.218 0.000 0.792 91 G HN 0.670 nan 8.290 nan 0.000 0.481 92 K N -0.412 119.242 120.400 -1.244 0.000 2.123 92 K HA 0.640 4.899 4.320 -0.102 0.000 0.259 92 K C 0.478 176.934 176.600 -0.240 0.000 0.960 92 K CA -0.552 55.277 56.287 -0.763 0.000 0.872 92 K CB 1.615 33.458 32.500 -1.096 0.000 1.079 92 K HN 0.655 nan 8.250 nan 0.000 0.440 93 H N -0.361 118.518 119.070 -0.318 0.000 2.320 93 H HA 0.414 4.910 4.556 -0.101 0.000 0.321 93 H C 0.576 175.045 175.328 -1.433 0.000 1.141 93 H CA -0.136 55.505 56.048 -0.679 0.000 1.670 93 H CB 0.967 30.766 29.762 0.062 0.000 1.515 93 H HN 0.651 nan 8.280 nan 0.000 0.638 94 G N -1.321 107.110 108.800 -0.615 0.000 2.321 94 G HA2 0.439 4.338 3.960 -0.102 0.000 0.296 94 G HA3 0.439 4.338 3.960 -0.102 0.000 0.296 94 G C -1.100 173.788 174.900 -0.021 0.000 1.287 94 G CA -0.058 44.700 45.100 -0.571 0.000 0.846 94 G HN 0.701 nan 8.290 nan 0.000 0.508 95 G N -1.849 106.904 108.800 -0.078 0.000 2.348 95 G HA2 0.734 4.633 3.960 -0.102 0.000 0.296 95 G HA3 0.734 4.633 3.960 -0.102 0.000 0.296 95 G C -0.577 174.452 174.900 0.214 0.000 1.258 95 G CA 1.062 46.325 45.100 0.271 0.000 0.868 95 G HN 1.909 nan 8.290 nan 0.000 0.488 96 T N -1.578 113.132 114.554 0.260 0.000 2.823 96 T HA 0.752 5.041 4.350 -0.102 0.000 0.279 96 T C -1.158 173.624 174.700 0.137 0.000 0.998 96 T CA -0.519 61.728 62.100 0.245 0.000 0.994 96 T CB 1.430 70.435 68.868 0.227 0.000 0.960 96 T HN 0.352 nan 8.240 nan 0.000 0.448 97 F N 2.259 122.169 119.950 -0.067 0.000 2.458 97 F HA 0.633 5.106 4.527 -0.090 0.000 0.330 97 F C 0.185 175.947 175.800 -0.062 0.000 1.082 97 F CA -1.801 56.157 58.000 -0.069 0.000 0.995 97 F CB 1.539 40.498 39.000 -0.069 0.000 1.170 97 F HN 0.442 nan 8.300 nan 0.000 0.478 98 I N 1.899 122.500 120.570 0.052 0.000 2.474 98 I HA 0.573 4.682 4.170 -0.102 0.000 0.294 98 I C 0.641 176.810 176.117 0.087 0.000 1.005 98 I CA -0.524 60.793 61.300 0.027 0.000 1.113 98 I CB 0.622 38.611 38.000 -0.018 0.000 1.289 98 I HN 0.746 nan 8.210 nan 0.000 0.436 99 G N 5.487 114.341 108.800 0.089 0.000 2.547 99 G HA2 -0.226 3.673 3.960 -0.102 0.000 0.271 99 G HA3 -0.226 3.673 3.960 -0.102 0.000 0.271 99 G C -0.437 174.548 174.900 0.142 0.000 1.209 99 G CA 0.632 45.782 45.100 0.083 0.000 0.959 99 G HN 1.244 nan 8.290 nan 0.000 0.563 100 H N -1.829 117.291 119.070 0.082 0.000 2.980 100 H HA 0.777 5.275 4.556 -0.096 0.000 0.367 100 H C 0.316 175.691 175.328 0.078 0.000 1.206 100 H CA 0.120 56.210 56.048 0.071 0.000 1.126 100 H CB 1.485 31.274 29.762 0.044 0.000 1.838 100 H HN 2.612 nan 8.280 nan 0.000 0.552 101 G N -0.435 108.475 108.800 0.183 0.000 2.603 101 G HA2 0.398 4.297 3.960 -0.102 0.000 0.686 101 G HA3 0.398 4.297 3.960 -0.102 0.000 0.686 101 G C -0.297 174.662 174.900 0.100 0.000 1.286 101 G CA -0.338 44.834 45.100 0.120 0.000 0.871 101 G HN 1.339 nan 8.290 nan 0.000 0.568 102 A N -0.426 122.439 122.820 0.075 0.000 2.483 102 A HA 0.747 5.005 4.320 -0.102 0.000 0.238 102 A C 1.068 178.670 177.584 0.031 0.000 1.070 102 A CA 1.275 53.342 52.037 0.051 0.000 0.770 102 A CB 0.470 19.487 19.000 0.028 0.000 1.008 102 A HN 2.645 nan 8.150 nan 0.000 0.497 103 A N 1.638 124.436 122.820 -0.037 0.000 3.367 103 A HA 0.573 4.832 4.320 -0.102 0.000 0.208 103 A C -0.111 177.033 177.584 -0.733 0.000 1.043 103 A CA 0.442 52.338 52.037 -0.234 0.000 1.079 103 A CB -0.530 18.389 19.000 -0.135 0.000 1.314 103 A HN 2.387 nan 8.150 nan 0.000 0.668 104 S N -1.796 113.350 115.700 -0.923 0.000 2.643 104 S HA 0.621 5.030 4.470 -0.102 0.000 0.266 104 S C 0.596 174.874 174.600 -0.537 0.000 1.130 104 S CA 0.312 57.853 58.200 -1.098 0.000 0.817 104 S CB 0.396 63.405 63.200 -0.317 0.000 1.107 104 S HN 2.129 nan 8.310 nan 0.000 0.471 105 G N 0.396 109.083 108.800 -0.189 0.000 2.393 105 G HA2 -0.212 3.687 3.960 -0.102 0.000 0.299 105 G HA3 -0.212 3.687 3.960 -0.102 0.000 0.299 105 G C 0.350 175.435 174.900 0.308 0.000 0.990 105 G CA 0.792 45.963 45.100 0.119 0.000 1.118 105 G HN 1.838 nan 8.290 nan 0.000 0.513 106 Y N -3.200 117.237 120.300 0.228 0.000 4.538 106 Y HA -0.257 4.235 4.550 -0.096 0.000 0.225 106 Y C 1.211 177.214 175.900 0.172 0.000 1.074 106 Y CA 1.799 60.050 58.100 0.252 0.000 1.942 106 Y CB -1.761 36.810 38.460 0.186 0.000 1.618 106 Y HN 0.724 nan 8.280 nan 0.000 0.642 107 Q N -0.121 119.757 119.800 0.130 0.000 2.316 107 Q HA 0.571 4.850 4.340 -0.102 0.000 0.264 107 Q C -0.578 175.394 176.000 -0.046 0.000 0.987 107 Q CA -0.679 55.179 55.803 0.092 0.000 0.852 107 Q CB 1.674 30.441 28.738 0.049 0.000 1.287 107 Q HN 0.331 nan 8.270 nan 0.000 0.448 108 H N -0.362 118.800 119.070 0.153 0.000 2.737 108 H HA 0.665 5.162 4.556 -0.098 0.000 0.358 108 H C -0.595 174.782 175.328 0.082 0.000 1.187 108 H CA -0.552 55.580 56.048 0.140 0.000 1.221 108 H CB 1.937 31.770 29.762 0.118 0.000 1.799 108 H HN 0.690 nan 8.280 nan 0.000 0.568 109 S N -0.712 115.103 115.700 0.192 0.000 2.607 109 S HA 0.316 4.725 4.470 -0.102 0.000 0.273 109 S C 0.157 174.800 174.600 0.073 0.000 1.148 109 S CA -1.140 57.123 58.200 0.104 0.000 0.833 109 S CB 2.106 65.344 63.200 0.063 0.000 1.130 109 S HN 0.637 nan 8.310 nan 0.000 0.470 110 K N 0.471 120.894 120.400 0.038 0.000 2.211 110 K HA -0.021 4.238 4.320 -0.102 0.000 0.203 110 K C 1.418 178.012 176.600 -0.010 0.000 1.050 110 K CA 1.665 57.965 56.287 0.021 0.000 0.945 110 K CB -0.386 32.125 32.500 0.018 0.000 0.732 110 K HN 0.864 nan 8.250 nan 0.000 0.451 111 T N -2.420 112.084 114.554 -0.084 0.000 3.069 111 T HA 0.189 4.478 4.350 -0.102 0.000 0.252 111 T C 0.637 175.237 174.700 -0.167 0.000 1.053 111 T CA -0.334 61.642 62.100 -0.208 0.000 0.964 111 T CB 0.829 69.329 68.868 -0.615 0.000 1.005 111 T HN 0.103 nan 8.240 nan 0.000 0.532 112 G N -0.023 108.748 108.800 -0.048 0.000 2.574 112 G HA2 0.764 4.663 3.960 -0.102 0.000 0.299 112 G HA3 0.764 4.663 3.960 -0.102 0.000 0.299 112 G C -1.389 173.555 174.900 0.074 0.000 1.298 112 G CA -0.597 44.514 45.100 0.018 0.000 0.952 112 G HN 0.583 nan 8.290 nan 0.000 0.477 113 A N 0.022 122.881 122.820 0.065 0.000 2.609 113 A HA 0.954 5.213 4.320 -0.102 0.000 0.291 113 A C -0.343 177.143 177.584 -0.164 0.000 1.096 113 A CA -0.006 52.083 52.037 0.086 0.000 0.684 113 A CB 1.598 20.784 19.000 0.310 0.000 1.282 113 A HN 2.170 nan 8.150 nan 0.000 0.412 114 S N 0.332 115.922 115.700 -0.183 0.000 2.556 114 S HA 0.730 5.139 4.470 -0.102 0.000 0.271 114 S C -1.358 173.167 174.600 -0.126 0.000 1.135 114 S CA -0.749 57.111 58.200 -0.566 0.000 0.858 114 S CB 1.824 64.140 63.200 -1.473 0.000 1.114 114 S HN 0.908 nan 8.310 nan 0.000 0.468 115 N N 0.655 119.255 118.700 -0.167 0.000 2.531 115 N HA 0.470 5.149 4.740 -0.102 0.000 0.268 115 N C -1.218 174.368 175.510 0.126 0.000 1.023 115 N CA -0.309 52.789 53.050 0.080 0.000 0.896 115 N CB 0.998 39.471 38.487 -0.024 0.000 1.233 115 N HN 0.670 nan 8.380 nan 0.000 0.512 116 R N 2.126 122.746 120.500 0.199 0.000 2.854 116 R HA 0.548 4.827 4.340 -0.102 0.000 0.271 116 R C -0.305 176.169 176.300 0.290 0.000 0.994 116 R CA -1.002 55.242 56.100 0.240 0.000 0.945 116 R CB 1.802 32.213 30.300 0.186 0.000 1.194 116 R HN 0.368 nan 8.270 nan 0.000 0.476 117 I N 2.777 123.542 120.570 0.325 0.000 2.395 117 I HA 0.245 4.354 4.170 -0.102 0.000 0.289 117 I C 0.260 176.414 176.117 0.062 0.000 1.023 117 I CA 0.201 61.665 61.300 0.274 0.000 1.350 117 I CB 0.942 39.247 38.000 0.508 0.000 1.409 117 I HN 0.509 nan 8.210 nan 0.000 0.507 118 M N 5.756 125.324 119.600 -0.053 0.000 2.528 118 M HA 0.322 4.741 4.480 -0.102 0.000 0.321 118 M C -0.647 175.532 176.300 -0.202 0.000 1.153 118 M CA -0.769 54.363 55.300 -0.281 0.000 0.951 118 M CB 2.450 34.755 32.600 -0.491 0.000 1.705 118 M HN 0.614 nan 8.290 nan 0.000 0.451 119 W N 1.633 122.719 121.300 -0.357 0.000 2.213 119 W HA 0.616 5.217 4.660 -0.098 0.000 0.356 119 W C -0.994 175.379 176.519 -0.244 0.000 1.273 119 W CA -0.364 56.806 57.345 -0.292 0.000 1.391 119 W CB 0.469 29.780 29.460 -0.249 0.000 1.187 119 W HN 0.423 nan 8.180 nan 0.000 0.649 120 Q N 0.498 120.304 119.800 0.010 0.000 2.668 120 Q HA 0.143 4.422 4.340 -0.102 0.000 0.298 120 Q C -0.615 175.420 176.000 0.058 0.000 1.071 120 Q CA -1.080 54.677 55.803 -0.077 0.000 0.789 120 Q CB 1.483 30.180 28.738 -0.069 0.000 1.497 120 Q HN 0.728 nan 8.270 nan 0.000 0.460 121 E N 1.032 121.249 120.200 0.029 0.000 2.467 121 E HA -0.071 4.218 4.350 -0.102 0.000 0.264 121 E C -0.436 176.157 176.600 -0.012 0.000 1.020 121 E CA -0.110 56.339 56.400 0.082 0.000 0.945 121 E CB 0.320 30.056 29.700 0.059 0.000 0.942 121 E HN 0.299 nan 8.360 nan 0.000 0.449 122 K N 1.758 122.174 120.400 0.027 0.000 3.088 122 K HA -0.234 4.025 4.320 -0.102 0.000 0.273 122 K C 0.722 177.045 176.600 -0.462 0.000 1.111 122 K CA 1.184 57.423 56.287 -0.079 0.000 0.803 122 K CB -2.258 30.227 32.500 -0.025 0.000 1.226 122 K HN 1.225 nan 8.250 nan 0.000 0.485 123 G N -1.291 106.895 108.800 -1.025 0.000 2.147 123 G HA2 -0.257 3.642 3.960 -0.102 0.000 0.244 123 G HA3 -0.257 3.642 3.960 -0.102 0.000 0.244 123 G C 0.550 175.102 174.900 -0.581 0.000 1.005 123 G CA 0.756 44.970 45.100 -1.478 0.000 0.713 123 G HN 0.831 nan 8.290 nan 0.000 0.515 124 G N -1.512 107.109 108.800 -0.298 0.000 2.667 124 G HA2 0.588 4.487 3.960 -0.102 0.000 0.250 124 G HA3 0.588 4.487 3.960 -0.102 0.000 0.250 124 G C -0.150 174.721 174.900 -0.049 0.000 1.212 124 G CA 0.364 45.406 45.100 -0.097 0.000 0.874 124 G HN 1.097 nan 8.290 nan 0.000 0.561 125 V N 0.946 120.890 119.914 0.051 0.000 2.841 125 V HA 0.618 4.677 4.120 -0.102 0.000 0.310 125 V C 0.042 176.223 176.094 0.146 0.000 1.090 125 V CA -0.544 61.768 62.300 0.020 0.000 0.930 125 V CB 1.627 33.362 31.823 -0.147 0.000 1.014 125 V HN 0.848 nan 8.190 nan 0.000 0.425 126 I N -0.693 119.942 120.570 0.109 0.000 2.969 126 I HA 0.723 4.832 4.170 -0.102 0.000 0.307 126 I C -1.084 175.169 176.117 0.227 0.000 1.149 126 I CA -0.804 60.626 61.300 0.216 0.000 1.008 126 I CB 2.292 40.364 38.000 0.121 0.000 1.232 126 I HN 0.459 nan 8.210 nan 0.000 0.435 127 D N 2.228 122.808 120.400 0.300 0.000 2.304 127 D HA 0.272 4.851 4.640 -0.102 0.000 0.250 127 D C -1.716 174.762 176.300 0.297 0.000 1.107 127 D CA 0.462 54.631 54.000 0.282 0.000 0.885 127 D CB 0.858 41.773 40.800 0.192 0.000 1.192 127 D HN 0.526 nan 8.370 nan 0.000 0.436 128 Y N 4.248 124.631 120.300 0.137 0.000 2.332 128 Y HA 0.450 4.948 4.550 -0.086 0.000 0.326 128 Y C -1.064 174.932 175.900 0.160 0.000 0.978 128 Y CA -0.875 57.282 58.100 0.096 0.000 1.205 128 Y CB 0.576 39.059 38.460 0.037 0.000 1.131 128 Y HN 0.307 nan 8.280 nan 0.000 0.462 129 I N 6.376 126.879 120.570 -0.112 0.000 2.509 129 I HA 0.263 4.371 4.170 -0.102 0.000 0.293 129 I C -1.361 174.660 176.117 -0.161 0.000 1.020 129 I CA -1.087 60.220 61.300 0.012 0.000 1.088 129 I CB 1.789 39.871 38.000 0.138 0.000 1.267 129 I HN 0.494 nan 8.210 nan 0.000 0.430 130 Y N 7.021 127.224 120.300 -0.162 0.000 2.417 130 Y HA 0.346 4.842 4.550 -0.090 0.000 0.336 130 Y C -2.160 173.748 175.900 0.015 0.000 0.961 130 Y CA -2.234 55.791 58.100 -0.125 0.000 1.215 130 Y CB 1.039 39.350 38.460 -0.248 0.000 1.120 130 Y HN 0.294 nan 8.280 nan 0.000 0.499 131 P HA 0.288 nan 4.420 nan 0.000 0.281 131 P C -2.812 174.569 177.300 0.135 0.000 1.264 131 P CA -2.263 60.875 63.100 0.062 0.000 0.824 131 P CB 1.293 32.950 31.700 -0.070 0.000 1.092 132 P HA 0.109 nan 4.420 nan 0.000 0.272 132 P C -0.050 177.279 177.300 0.049 0.000 1.223 132 P CA 0.257 63.415 63.100 0.096 0.000 0.784 132 P CB 0.146 31.889 31.700 0.072 0.000 0.923 133 S N 1.219 116.954 115.700 0.058 0.000 2.572 133 S HA 0.082 4.491 4.470 -0.102 0.000 0.279 133 S C 0.308 174.906 174.600 -0.004 0.000 1.341 133 S CA 0.350 58.553 58.200 0.005 0.000 1.043 133 S CB -0.499 62.720 63.200 0.032 0.000 0.887 133 S HN 0.707 nan 8.310 nan 0.000 0.516 134 D N 0.150 120.535 120.400 -0.026 0.000 2.705 134 D HA -0.163 4.416 4.640 -0.102 0.000 0.240 134 D C -1.180 175.115 176.300 -0.009 0.000 1.137 134 D CA 0.504 54.494 54.000 -0.017 0.000 0.677 134 D CB -1.074 39.724 40.800 -0.003 0.000 1.049 134 D HN 0.296 nan 8.370 nan 0.000 0.427 135 L N 0.350 121.560 121.223 -0.022 0.000 2.543 135 L HA 0.398 4.677 4.340 -0.102 0.000 0.265 135 L C -0.489 176.355 176.870 -0.043 0.000 0.945 135 L CA -0.802 54.026 54.840 -0.019 0.000 0.869 135 L CB 1.396 43.452 42.059 -0.004 0.000 1.294 135 L HN 0.136 nan 8.230 nan 0.000 0.405 136 K N 3.995 124.370 120.400 -0.041 0.000 2.414 136 K HA 0.298 4.557 4.320 -0.102 0.000 0.272 136 K C -1.035 175.517 176.600 -0.080 0.000 0.993 136 K CA -0.029 56.225 56.287 -0.055 0.000 0.964 136 K CB 0.632 33.105 32.500 -0.045 0.000 0.925 136 K HN 0.635 nan 8.250 nan 0.000 0.487 137 Q N 2.386 122.134 119.800 -0.088 0.000 2.423 137 Q HA 0.192 4.470 4.340 -0.102 0.000 0.278 137 Q C -0.529 175.417 176.000 -0.091 0.000 1.097 137 Q CA -0.739 54.998 55.803 -0.110 0.000 0.809 137 Q CB 2.003 30.667 28.738 -0.124 0.000 1.391 137 Q HN 0.718 nan 8.270 nan 0.000 0.428 138 K N -0.479 119.863 120.400 -0.096 0.000 2.373 138 K HA 0.365 4.624 4.320 -0.102 0.000 0.200 138 K C 0.549 177.110 176.600 -0.065 0.000 1.054 138 K CA -0.010 56.234 56.287 -0.072 0.000 1.065 138 K CB 0.448 32.909 32.500 -0.064 0.000 0.886 138 K HN 0.333 nan 8.250 nan 0.000 0.546 139 I N 3.759 124.280 120.570 -0.081 0.000 2.533 139 I HA 0.099 4.208 4.170 -0.102 0.000 0.284 139 I C -2.114 173.998 176.117 -0.008 0.000 1.109 139 I CA -2.244 59.026 61.300 -0.051 0.000 1.412 139 I CB 0.363 38.304 38.000 -0.098 0.000 1.396 139 I HN -0.091 nan 8.210 nan 0.000 0.543 140 P HA 0.076 nan 4.420 nan 0.000 0.264 140 P C 0.771 178.072 177.300 0.001 0.000 1.193 140 P CA 0.527 63.626 63.100 -0.001 0.000 0.763 140 P CB 0.689 32.390 31.700 0.002 0.000 0.810 141 G N 2.482 111.256 108.800 -0.044 0.000 2.199 141 G HA2 -0.269 3.630 3.960 -0.102 0.000 0.254 141 G HA3 -0.269 3.630 3.960 -0.102 0.000 0.254 141 G C 0.005 174.847 174.900 -0.097 0.000 0.982 141 G CA -0.227 44.821 45.100 -0.087 0.000 0.632 141 G HN 0.576 nan 8.290 nan 0.000 0.529 142 L N 2.829 124.032 121.223 -0.034 0.000 2.395 142 L HA 0.484 4.763 4.340 -0.102 0.000 0.268 142 L C -0.706 176.097 176.870 -0.112 0.000 1.223 142 L CA -0.630 54.185 54.840 -0.043 0.000 1.093 142 L CB -0.062 41.998 42.059 0.001 0.000 1.349 142 L HN 0.153 nan 8.230 nan 0.000 0.427 143 D N 5.672 125.978 120.400 -0.157 0.000 2.350 143 D HA 0.413 4.992 4.640 -0.102 0.000 0.245 143 D C -2.487 173.653 176.300 -0.265 0.000 1.036 143 D CA -1.429 52.459 54.000 -0.186 0.000 0.848 143 D CB 1.805 42.498 40.800 -0.179 0.000 1.307 143 D HN 0.238 nan 8.370 nan 0.000 0.469 144 P HA 0.294 nan 4.420 nan 0.000 0.214 144 P C -0.859 175.868 177.300 -0.954 0.000 1.826 144 P CA -0.215 62.496 63.100 -0.647 0.000 0.977 144 P CB 0.200 31.680 31.700 -0.366 0.000 1.930 145 E N 0.043 119.846 120.200 -0.662 0.000 2.314 145 E HA 0.623 4.912 4.350 -0.102 0.000 0.272 145 E C 0.649 177.141 176.600 -0.181 0.000 0.884 145 E CA -0.343 55.840 56.400 -0.360 0.000 0.753 145 E CB 1.640 31.210 29.700 -0.216 0.000 1.213 145 E HN 0.252 nan 8.360 nan 0.000 0.432 146 G N 1.409 110.227 108.800 0.029 0.000 2.528 146 G HA2 -0.272 3.627 3.960 -0.102 0.000 0.262 146 G HA3 -0.272 3.627 3.960 -0.102 0.000 0.262 146 G C -0.175 174.637 174.900 -0.146 0.000 1.200 146 G CA 0.542 45.658 45.100 0.027 0.000 0.951 146 G HN 0.859 nan 8.290 nan 0.000 0.566 147 H N -0.948 117.899 119.070 -0.372 0.000 2.885 147 H HA 0.704 5.203 4.556 -0.095 0.000 0.263 147 H C 1.154 176.020 175.328 -0.770 0.000 1.564 147 H CA 0.038 55.708 56.048 -0.631 0.000 1.632 147 H CB -0.335 29.057 29.762 -0.617 0.000 1.650 147 H HN 1.167 nan 8.280 nan 0.000 0.928 148 G N -0.394 107.959 108.800 -0.744 0.000 2.599 148 G HA2 0.388 4.287 3.960 -0.102 0.000 0.264 148 G HA3 0.388 4.287 3.960 -0.102 0.000 0.264 148 G C -0.594 173.870 174.900 -0.727 0.000 1.200 148 G CA -0.599 43.672 45.100 -1.381 0.000 0.896 148 G HN 0.469 nan 8.290 nan 0.000 0.536 149 I N 0.909 121.085 120.570 -0.656 0.000 2.354 149 I HA 0.358 4.467 4.170 -0.102 0.000 0.292 149 I C 0.928 176.819 176.117 -0.376 0.000 0.989 149 I CA -0.667 60.377 61.300 -0.426 0.000 1.188 149 I CB 0.653 38.430 38.000 -0.373 0.000 1.342 149 I HN 0.484 nan 8.210 nan 0.000 0.457 150 G N 5.699 114.304 108.800 -0.325 0.000 2.377 150 G HA2 0.606 4.505 3.960 -0.102 0.000 0.299 150 G HA3 0.606 4.505 3.960 -0.102 0.000 0.299 150 G C -1.158 173.331 174.900 -0.685 0.000 1.150 150 G CA -0.138 44.828 45.100 -0.223 0.000 0.847 150 G HN 0.325 nan 8.290 nan 0.000 0.501 151 F N 0.381 120.232 119.950 -0.165 0.000 2.577 151 F HA 0.566 5.002 4.527 -0.153 0.000 0.318 151 F C 0.002 175.641 175.800 -0.269 0.000 1.065 151 F CA -0.878 56.894 58.000 -0.380 0.000 0.929 151 F CB 1.897 40.413 39.000 -0.807 0.000 1.237 151 F HN 0.439 nan 8.300 nan 0.000 0.468 152 F N -0.332 119.794 119.950 0.294 0.000 2.926 152 F HA -0.265 4.210 4.527 -0.087 0.000 0.288 152 F C 1.340 177.245 175.800 0.175 0.000 0.756 152 F CA -0.204 57.935 58.000 0.232 0.000 1.292 152 F CB -2.473 36.767 39.000 0.400 0.000 1.482 152 F HN 0.515 nan 8.300 nan 0.000 0.400 153 Q N 0.388 120.322 119.800 0.224 0.000 2.112 153 Q HA -0.179 4.100 4.340 -0.102 0.000 0.206 153 Q C 1.795 177.859 176.000 0.106 0.000 0.987 153 Q CA 2.186 58.070 55.803 0.136 0.000 0.858 153 Q CB -0.212 28.557 28.738 0.051 0.000 0.905 153 Q HN 0.456 nan 8.270 nan 0.000 0.420 154 D N -0.192 120.257 120.400 0.082 0.000 2.347 154 D HA -0.079 4.500 4.640 -0.102 0.000 0.215 154 D C 0.575 176.859 176.300 -0.028 0.000 0.976 154 D CA 0.689 54.705 54.000 0.027 0.000 0.884 154 D CB 0.037 40.846 40.800 0.016 0.000 0.915 154 D HN 0.283 nan 8.370 nan 0.000 0.526 155 D N -0.837 119.525 120.400 -0.063 0.000 2.355 155 D HA 0.009 4.588 4.640 -0.102 0.000 0.206 155 D C 0.385 176.317 176.300 -0.613 0.000 1.010 155 D CA 0.271 54.056 54.000 -0.358 0.000 0.875 155 D CB 0.285 40.777 40.800 -0.513 0.000 0.966 155 D HN 0.210 nan 8.370 nan 0.000 0.512 156 F N 1.237 121.209 119.950 0.037 0.000 2.841 156 F HA 0.222 4.685 4.527 -0.106 0.000 0.358 156 F C 0.426 176.212 175.800 -0.023 0.000 1.261 156 F CA -0.758 57.245 58.000 0.006 0.000 1.233 156 F CB 0.437 39.456 39.000 0.032 0.000 1.008 156 F HN -0.501 nan 8.300 nan 0.000 0.507 157 K N 0.724 121.166 120.400 0.070 0.000 2.448 157 K HA 0.050 4.309 4.320 -0.102 0.000 0.278 157 K C 0.487 177.082 176.600 -0.009 0.000 1.009 157 K CA 0.144 56.444 56.287 0.022 0.000 0.995 157 K CB 0.107 32.607 32.500 0.000 0.000 0.917 157 K HN 0.445 nan 8.250 nan 0.000 0.481 158 N N 0.503 119.164 118.700 -0.066 0.000 2.708 158 N HA -0.289 4.390 4.740 -0.102 0.000 0.249 158 N C 0.513 175.960 175.510 -0.106 0.000 1.097 158 N CA 0.513 53.490 53.050 -0.121 0.000 0.710 158 N CB -0.908 37.536 38.487 -0.071 0.000 1.032 158 N HN 0.752 nan 8.380 nan 0.000 0.551 159 A N -0.215 122.570 122.820 -0.059 0.000 2.014 159 A HA 0.100 4.358 4.320 -0.102 0.000 0.218 159 A C 0.847 178.386 177.584 -0.075 0.000 1.163 159 A CA 0.526 52.561 52.037 -0.004 0.000 0.652 159 A CB 0.161 19.242 19.000 0.135 0.000 0.808 159 A HN 0.345 nan 8.150 nan 0.000 0.449 160 L N 1.775 122.884 121.223 -0.189 0.000 2.325 160 L HA 0.209 4.488 4.340 -0.102 0.000 0.284 160 L C -0.185 176.532 176.870 -0.254 0.000 1.089 160 L CA -0.515 54.213 54.840 -0.186 0.000 0.836 160 L CB 0.577 42.488 42.059 -0.246 0.000 1.184 160 L HN 0.072 nan 8.230 nan 0.000 0.444 161 K N 2.487 122.796 120.400 -0.151 0.000 2.090 161 K HA 0.407 4.666 4.320 -0.102 0.000 0.249 161 K C -0.620 175.870 176.600 -0.183 0.000 0.995 161 K CA -0.665 55.521 56.287 -0.169 0.000 0.914 161 K CB 1.092 33.550 32.500 -0.070 0.000 1.057 161 K HN 0.131 nan 8.250 nan 0.000 0.462 162 Y N 0.595 120.876 120.300 -0.030 0.000 2.307 162 Y HA 0.049 4.539 4.550 -0.101 0.000 0.324 162 Y C 0.532 176.266 175.900 -0.276 0.000 1.238 162 Y CA 0.016 58.053 58.100 -0.105 0.000 1.280 162 Y CB 0.618 39.067 38.460 -0.018 0.000 1.248 162 Y HN 0.662 nan 8.280 nan 0.000 0.508 163 D N -0.342 119.840 120.400 -0.363 0.000 2.837 163 D HA -0.134 4.445 4.640 -0.102 0.000 0.230 163 D C -1.006 174.915 176.300 -0.631 0.000 1.152 163 D CA 1.108 54.755 54.000 -0.589 0.000 0.736 163 D CB -1.463 39.304 40.800 -0.054 0.000 1.084 163 D HN 0.315 nan 8.370 nan 0.000 0.429 164 V N -5.059 114.339 119.914 -0.860 0.000 3.087 164 V HA 0.663 4.722 4.120 -0.102 0.000 0.306 164 V C -0.625 175.210 176.094 -0.431 0.000 1.187 164 V CA -1.435 60.632 62.300 -0.389 0.000 0.999 164 V CB 1.655 33.415 31.823 -0.105 0.000 1.049 164 V HN 0.042 nan 8.190 nan 0.000 0.431 165 W N 2.788 124.170 121.300 0.137 0.000 2.585 165 W HA 0.412 5.010 4.660 -0.103 0.000 0.337 165 W C 0.718 177.269 176.519 0.053 0.000 1.226 165 W CA 0.032 57.463 57.345 0.143 0.000 1.463 165 W CB 0.184 29.737 29.460 0.156 0.000 1.458 165 W HN 0.566 nan 8.180 nan 0.000 0.458 166 N N 4.073 122.880 118.700 0.180 0.000 2.520 166 N HA 0.255 4.934 4.740 -0.102 0.000 0.273 166 N C -0.162 175.440 175.510 0.153 0.000 1.155 166 N CA -0.227 52.901 53.050 0.132 0.000 0.967 166 N CB 0.911 39.461 38.487 0.105 0.000 1.092 166 N HN 0.275 nan 8.380 nan 0.000 0.457 167 R N 1.937 122.487 120.500 0.083 0.000 2.338 167 R HA 0.567 4.846 4.340 -0.102 0.000 0.317 167 R C -0.261 175.994 176.300 -0.075 0.000 0.968 167 R CA -0.417 55.694 56.100 0.018 0.000 0.849 167 R CB 1.313 31.624 30.300 0.019 0.000 1.128 167 R HN 0.460 nan 8.270 nan 0.000 0.448 168 I N 2.028 122.463 120.570 -0.226 0.000 2.509 168 I HA 0.364 4.472 4.170 -0.102 0.000 0.293 168 I C -0.225 175.567 176.117 -0.542 0.000 1.020 168 I CA -0.737 60.324 61.300 -0.398 0.000 1.088 168 I CB 2.224 39.917 38.000 -0.511 0.000 1.267 168 I HN 0.503 nan 8.210 nan 0.000 0.430 169 E N 5.855 125.850 120.200 -0.342 0.000 2.340 169 E HA 0.606 4.895 4.350 -0.102 0.000 0.273 169 E C -1.251 175.297 176.600 -0.086 0.000 0.891 169 E CA -0.804 55.470 56.400 -0.209 0.000 0.757 169 E CB 3.684 33.388 29.700 0.006 0.000 1.231 169 E HN 0.455 nan 8.360 nan 0.000 0.439 170 I N 0.951 121.527 120.570 0.011 0.000 2.512 170 I HA 0.480 4.589 4.170 -0.102 0.000 0.287 170 I C -0.761 175.321 176.117 -0.057 0.000 1.069 170 I CA -0.367 60.982 61.300 0.081 0.000 1.056 170 I CB 1.344 39.515 38.000 0.286 0.000 1.229 170 I HN 0.625 nan 8.210 nan 0.000 0.429 171 G N 4.498 113.020 108.800 -0.462 0.000 2.356 171 G HA2 0.654 4.553 3.960 -0.102 0.000 0.322 171 G HA3 0.654 4.553 3.960 -0.102 0.000 0.322 171 G C -1.007 173.833 174.900 -0.100 0.000 1.125 171 G CA -0.278 44.395 45.100 -0.713 0.000 0.885 171 G HN 0.505 nan 8.290 nan 0.000 0.467 172 T N 1.049 115.653 114.554 0.083 0.000 2.881 172 T HA 0.521 4.810 4.350 -0.102 0.000 0.290 172 T C -0.529 174.023 174.700 -0.247 0.000 1.000 172 T CA -0.682 61.378 62.100 -0.066 0.000 0.978 172 T CB 1.986 70.674 68.868 -0.299 0.000 0.997 172 T HN 0.564 nan 8.240 nan 0.000 0.443 173 K N 3.582 123.813 120.400 -0.282 0.000 2.507 173 K HA 0.496 4.755 4.320 -0.102 0.000 0.252 173 K C -0.194 176.361 176.600 -0.076 0.000 0.943 173 K CA -0.872 55.159 56.287 -0.427 0.000 0.808 173 K CB 0.942 32.961 32.500 -0.802 0.000 1.142 173 K HN 0.403 nan 8.250 nan 0.000 0.426 174 M N 3.353 122.912 119.600 -0.069 0.000 2.252 174 M HA 0.011 4.430 4.480 -0.102 0.000 0.333 174 M C 0.567 176.922 176.300 0.092 0.000 1.111 174 M CA 0.092 55.450 55.300 0.097 0.000 1.140 174 M CB 0.011 32.658 32.600 0.079 0.000 1.538 174 M HN 0.725 nan 8.290 nan 0.000 0.448 175 N N 1.321 120.070 118.700 0.081 0.000 2.340 175 N HA 0.070 4.749 4.740 -0.102 0.000 0.236 175 N C -0.192 175.155 175.510 -0.271 0.000 1.296 175 N CA -0.062 52.899 53.050 -0.148 0.000 0.896 175 N CB 0.200 38.518 38.487 -0.282 0.000 1.127 175 N HN 0.673 nan 8.380 nan 0.000 0.442 176 T N -2.522 111.864 114.554 -0.280 0.000 2.862 176 T HA 0.600 4.889 4.350 -0.102 0.000 0.276 176 T C -0.426 173.961 174.700 -0.522 0.000 0.974 176 T CA -0.613 61.358 62.100 -0.215 0.000 0.966 176 T CB 0.300 69.134 68.868 -0.057 0.000 1.072 176 T HN 0.419 nan 8.240 nan 0.000 0.538 177 F N -0.311 119.649 119.950 0.017 0.000 2.547 177 F HA 0.521 4.991 4.527 -0.096 0.000 0.316 177 F C 0.433 176.240 175.800 0.011 0.000 1.121 177 F CA -1.034 56.975 58.000 0.014 0.000 0.911 177 F CB 2.443 41.453 39.000 0.017 0.000 1.179 177 F HN 0.385 nan 8.300 nan 0.000 0.443 178 K N 3.012 123.504 120.400 0.152 0.000 2.464 178 K HA 0.253 4.512 4.320 -0.102 0.000 0.252 178 K C -0.585 176.070 176.600 0.092 0.000 1.000 178 K CA -0.462 55.882 56.287 0.095 0.000 0.951 178 K CB 0.656 33.184 32.500 0.048 0.000 1.183 178 K HN 0.670 nan 8.250 nan 0.000 0.445 179 N N 2.036 120.786 118.700 0.083 0.000 2.738 179 N HA -0.191 4.488 4.740 -0.102 0.000 0.249 179 N C 0.561 176.115 175.510 0.074 0.000 1.047 179 N CA 1.320 54.407 53.050 0.062 0.000 0.707 179 N CB -1.153 37.360 38.487 0.043 0.000 0.937 179 N HN 1.101 nan 8.380 nan 0.000 0.545 180 G N -1.418 107.443 108.800 0.102 0.000 2.189 180 G HA2 -0.321 3.578 3.960 -0.102 0.000 0.267 180 G HA3 -0.321 3.578 3.960 -0.102 0.000 0.267 180 G C 0.088 175.120 174.900 0.220 0.000 0.975 180 G CA 0.494 45.652 45.100 0.097 0.000 0.644 180 G HN 0.451 nan 8.290 nan 0.000 0.537 181 I N 2.317 123.020 120.570 0.222 0.000 2.315 181 I HA 0.328 4.436 4.170 -0.102 0.000 0.291 181 I C -1.889 174.327 176.117 0.165 0.000 1.006 181 I CA -3.254 58.155 61.300 0.181 0.000 1.265 181 I CB 1.019 39.069 38.000 0.083 0.000 1.387 181 I HN -0.132 nan 8.210 nan 0.000 0.475 182 P HA 0.072 nan 4.420 nan 0.000 0.268 182 P C -0.113 177.063 177.300 -0.207 0.000 1.205 182 P CA -0.184 62.766 63.100 -0.250 0.000 0.771 182 P CB 0.703 32.324 31.700 -0.132 0.000 0.858 183 Q N 1.544 121.169 119.800 -0.291 0.000 2.188 183 Q HA 0.231 4.510 4.340 -0.102 0.000 0.212 183 Q C 0.593 176.507 176.000 -0.144 0.000 0.846 183 Q CA -0.470 55.234 55.803 -0.165 0.000 0.989 183 Q CB -0.175 28.479 28.738 -0.141 0.000 1.114 183 Q HN 0.459 nan 8.270 nan 0.000 0.488 184 L N 2.367 123.489 121.223 -0.168 0.000 3.678 184 L HA -0.249 4.029 4.340 -0.102 0.000 0.425 184 L C -0.405 176.387 176.870 -0.129 0.000 1.240 184 L CA 1.050 55.801 54.840 -0.148 0.000 0.876 184 L CB -1.123 40.867 42.059 -0.114 0.000 1.766 184 L HN 0.278 nan 8.230 nan 0.000 0.917 185 D N -2.086 118.235 120.400 -0.132 0.000 2.636 185 D HA 0.250 4.829 4.640 -0.102 0.000 0.270 185 D C 0.809 177.073 176.300 -0.059 0.000 1.430 185 D CA 0.493 54.441 54.000 -0.087 0.000 0.796 185 D CB 0.087 40.847 40.800 -0.067 0.000 1.117 185 D HN 0.217 nan 8.370 nan 0.000 0.480 186 G N -0.006 108.745 108.800 -0.081 0.000 2.606 186 G HA2 0.490 4.389 3.960 -0.102 0.000 0.252 186 G HA3 0.490 4.389 3.960 -0.102 0.000 0.252 186 G C -0.288 174.651 174.900 0.065 0.000 1.206 186 G CA -0.375 44.752 45.100 0.044 0.000 0.861 186 G HN 0.127 nan 8.290 nan 0.000 0.561 187 E N -1.063 119.294 120.200 0.262 0.000 2.393 187 E HA 0.562 4.851 4.350 -0.102 0.000 0.273 187 E C -1.119 175.773 176.600 0.486 0.000 0.918 187 E CA -0.803 55.770 56.400 0.290 0.000 0.773 187 E CB 2.336 32.219 29.700 0.305 0.000 1.275 187 E HN 0.417 nan 8.360 nan 0.000 0.451 188 S N 0.831 116.782 115.700 0.419 0.000 2.549 188 S HA 0.661 5.070 4.470 -0.102 0.000 0.280 188 S C -1.847 173.038 174.600 0.474 0.000 1.109 188 S CA -0.608 57.856 58.200 0.439 0.000 0.905 188 S CB 0.734 64.190 63.200 0.427 0.000 1.081 188 S HN 0.523 nan 8.310 nan 0.000 0.477 189 Y N 0.625 121.142 120.300 0.361 0.000 2.581 189 Y HA 0.861 5.349 4.550 -0.103 0.000 0.345 189 Y C -1.522 174.526 175.900 0.247 0.000 1.036 189 Y CA -1.289 56.970 58.100 0.265 0.000 1.042 189 Y CB 0.706 39.218 38.460 0.087 0.000 1.289 189 Y HN 0.368 nan 8.280 nan 0.000 0.471 190 V N 4.066 124.254 119.914 0.457 0.000 2.656 190 V HA 0.529 4.587 4.120 -0.102 0.000 0.307 190 V C -0.480 175.711 176.094 0.162 0.000 1.051 190 V CA -0.868 61.590 62.300 0.263 0.000 0.893 190 V CB 1.809 33.769 31.823 0.228 0.000 0.999 190 V HN 0.755 nan 8.190 nan 0.000 0.426 191 I N 4.405 125.010 120.570 0.058 0.000 2.436 191 I HA 0.622 4.731 4.170 -0.102 0.000 0.289 191 I C -1.009 175.029 176.117 -0.133 0.000 1.010 191 I CA -0.871 60.435 61.300 0.010 0.000 1.098 191 I CB 2.114 40.133 38.000 0.031 0.000 1.266 191 I HN 0.245 nan 8.210 nan 0.000 0.434 192 V N 5.466 125.320 119.914 -0.101 0.000 2.525 192 V HA 0.324 4.383 4.120 -0.102 0.000 0.299 192 V C -0.033 176.078 176.094 0.027 0.000 1.034 192 V CA -0.830 61.401 62.300 -0.116 0.000 0.863 192 V CB 1.519 33.188 31.823 -0.256 0.000 0.999 192 V HN 0.858 nan 8.190 nan 0.000 0.423 193 N N 3.998 122.706 118.700 0.014 0.000 2.714 193 N HA -0.234 4.445 4.740 -0.102 0.000 0.252 193 N C 1.247 176.779 175.510 0.036 0.000 1.014 193 N CA 1.640 54.710 53.050 0.033 0.000 0.735 193 N CB -0.913 37.599 38.487 0.042 0.000 0.924 193 N HN 1.587 nan 8.380 nan 0.000 0.540 194 G N -1.038 107.777 108.800 0.024 0.000 2.225 194 G HA2 -0.375 3.524 3.960 -0.102 0.000 0.254 194 G HA3 -0.375 3.524 3.960 -0.102 0.000 0.254 194 G C 0.040 174.953 174.900 0.021 0.000 0.988 194 G CA 0.731 45.838 45.100 0.013 0.000 0.625 194 G HN 0.666 nan 8.290 nan 0.000 0.527 195 K N 1.012 121.458 120.400 0.077 0.000 2.248 195 K HA 0.523 4.782 4.320 -0.102 0.000 0.281 195 K C -0.082 176.610 176.600 0.153 0.000 1.054 195 K CA -0.565 55.778 56.287 0.093 0.000 0.903 195 K CB 0.477 33.048 32.500 0.118 0.000 1.077 195 K HN 0.208 nan 8.250 nan 0.000 0.474 196 K N 3.704 124.119 120.400 0.026 0.000 2.244 196 K HA 0.199 4.458 4.320 -0.102 0.000 0.260 196 K C -1.026 175.518 176.600 -0.094 0.000 0.951 196 K CA -0.629 55.654 56.287 -0.006 0.000 0.826 196 K CB 1.194 33.605 32.500 -0.148 0.000 1.108 196 K HN 0.526 nan 8.250 nan 0.000 0.433 197 E N 2.593 122.713 120.200 -0.133 0.000 2.222 197 E HA 0.333 4.622 4.350 -0.102 0.000 0.267 197 E C -1.176 175.224 176.600 -0.333 0.000 0.884 197 E CA -0.814 55.306 56.400 -0.466 0.000 0.764 197 E CB 2.300 31.313 29.700 -1.144 0.000 1.169 197 E HN 0.324 nan 8.360 nan 0.000 0.413 198 V N 2.815 122.676 119.914 -0.089 0.000 2.555 198 V HA 0.417 4.476 4.120 -0.102 0.000 0.302 198 V C -0.600 175.706 176.094 0.353 0.000 1.038 198 V CA -0.973 61.452 62.300 0.208 0.000 0.887 198 V CB 1.913 33.816 31.823 0.134 0.000 0.991 198 V HN 0.454 nan 8.190 nan 0.000 0.434 199 L N 5.264 126.723 121.223 0.394 0.000 2.319 199 L HA 0.638 4.917 4.340 -0.102 0.000 0.281 199 L C -0.310 176.599 176.870 0.065 0.000 1.005 199 L CA 0.066 55.002 54.840 0.160 0.000 0.828 199 L CB 1.074 43.064 42.059 -0.116 0.000 1.227 199 L HN 0.630 nan 8.230 nan 0.000 0.415 200 K N 4.089 124.496 120.400 0.011 0.000 2.258 200 K HA 0.704 4.963 4.320 -0.102 0.000 0.236 200 K C -0.393 176.155 176.600 -0.087 0.000 1.008 200 K CA -0.958 55.327 56.287 -0.003 0.000 0.869 200 K CB 1.663 34.181 32.500 0.030 0.000 1.171 200 K HN 0.492 nan 8.250 nan 0.000 0.447 201 R N -0.273 120.170 120.500 -0.095 0.000 3.739 201 R HA -0.123 4.156 4.340 -0.102 0.000 0.338 201 R C -0.669 175.504 176.300 -0.211 0.000 1.151 201 R CA 0.195 56.218 56.100 -0.128 0.000 0.873 201 R CB -2.339 27.899 30.300 -0.103 0.000 1.455 201 R HN 0.505 nan 8.270 nan 0.000 0.502 202 I N 0.628 121.021 120.570 -0.294 0.000 2.440 202 I HA 0.127 4.236 4.170 -0.102 0.000 0.294 202 I C 0.626 176.474 176.117 -0.449 0.000 0.995 202 I CA -0.215 60.787 61.300 -0.496 0.000 1.306 202 I CB 1.213 38.675 38.000 -0.897 0.000 1.407 202 I HN 0.122 nan 8.210 nan 0.000 0.501 203 N N 4.621 123.086 118.700 -0.391 0.000 2.469 203 N HA 0.132 4.811 4.740 -0.102 0.000 0.239 203 N C 0.042 175.415 175.510 -0.229 0.000 1.053 203 N CA -0.282 52.615 53.050 -0.254 0.000 0.937 203 N CB 0.754 39.145 38.487 -0.161 0.000 1.163 203 N HN 0.627 nan 8.380 nan 0.000 0.509 204 W N 1.636 122.897 121.300 -0.064 0.000 2.576 204 W HA 0.005 4.650 4.660 -0.026 0.000 0.270 204 W C 1.051 177.582 176.519 0.019 0.000 1.255 204 W CA -0.091 57.239 57.345 -0.025 0.000 1.314 204 W CB 0.461 29.907 29.460 -0.023 0.000 1.101 204 W HN 0.369 nan 8.180 nan 0.000 0.595 205 S N -0.883 114.986 115.700 0.280 0.000 2.588 205 S HA 0.300 4.709 4.470 -0.102 0.000 0.269 205 S C 0.315 175.093 174.600 0.297 0.000 1.157 205 S CA -0.973 57.384 58.200 0.261 0.000 0.824 205 S CB 1.427 64.799 63.200 0.288 0.000 1.126 205 S HN 0.233 nan 8.310 nan 0.000 0.464 206 R N 0.416 121.058 120.500 0.236 0.000 2.300 206 R HA 0.312 4.591 4.340 -0.102 0.000 0.199 206 R C 0.159 176.620 176.300 0.268 0.000 0.920 206 R CA 0.542 56.776 56.100 0.223 0.000 1.046 206 R CB -0.192 30.173 30.300 0.109 0.000 0.984 206 R HN 0.819 nan 8.270 nan 0.000 0.493 207 S N -1.119 114.685 115.700 0.172 0.000 2.547 207 S HA 0.352 4.761 4.470 -0.102 0.000 0.270 207 S C -2.689 171.467 174.600 -0.740 0.000 1.150 207 S CA -1.408 56.632 58.200 -0.268 0.000 0.850 207 S CB 2.542 65.661 63.200 -0.135 0.000 1.118 207 S HN -0.253 nan 8.310 nan 0.000 0.461 208 P HA -0.018 nan 4.420 nan 0.000 0.223 208 P C 0.114 177.224 177.300 -0.315 0.000 1.144 208 P CA 1.074 63.645 63.100 -0.881 0.000 0.783 208 P CB -0.084 31.244 31.700 -0.621 0.000 0.771 209 D N -1.026 119.249 120.400 -0.207 0.000 2.325 209 D HA 0.124 4.703 4.640 -0.102 0.000 0.225 209 D C 0.302 176.599 176.300 -0.005 0.000 1.096 209 D CA 0.360 54.316 54.000 -0.073 0.000 0.844 209 D CB 0.283 41.059 40.800 -0.040 0.000 0.925 209 D HN 0.255 nan 8.370 nan 0.000 0.513 210 L N 1.570 122.792 121.223 -0.003 0.000 2.388 210 L HA 0.414 4.693 4.340 -0.102 0.000 0.267 210 L C -0.214 176.718 176.870 0.104 0.000 0.995 210 L CA -0.247 54.633 54.840 0.067 0.000 0.864 210 L CB 1.318 43.418 42.059 0.068 0.000 1.216 210 L HN -0.301 nan 8.230 nan 0.000 0.430 211 L N 1.847 123.121 121.223 0.085 0.000 2.170 211 L HA 0.582 4.861 4.340 -0.102 0.000 0.247 211 L C -0.057 176.841 176.870 0.046 0.000 1.078 211 L CA -1.241 53.646 54.840 0.078 0.000 0.936 211 L CB 1.820 43.919 42.059 0.066 0.000 1.528 211 L HN 0.268 nan 8.230 nan 0.000 0.455 212 I N 0.502 121.078 120.570 0.011 0.000 2.668 212 I HA -0.084 4.025 4.170 -0.102 0.000 0.285 212 I C 0.711 176.861 176.117 0.055 0.000 1.168 212 I CA 0.640 61.944 61.300 0.007 0.000 1.424 212 I CB 0.868 38.861 38.000 -0.012 0.000 1.377 212 I HN 0.552 nan 8.210 nan 0.000 0.560 213 S N 5.569 121.317 115.700 0.080 0.000 2.641 213 S HA 0.206 4.615 4.470 -0.102 0.000 0.239 213 S C 0.304 174.954 174.600 0.083 0.000 1.081 213 S CA -0.068 58.183 58.200 0.085 0.000 0.904 213 S CB 0.376 63.637 63.200 0.101 0.000 0.803 213 S HN 0.775 nan 8.310 nan 0.000 0.510 214 R N -0.381 120.180 120.500 0.102 0.000 2.712 214 R HA 0.395 4.674 4.340 -0.102 0.000 0.272 214 R C -1.986 174.358 176.300 0.074 0.000 1.032 214 R CA -0.737 55.403 56.100 0.066 0.000 0.874 214 R CB 0.327 30.620 30.300 -0.012 0.000 1.256 214 R HN 0.089 nan 8.270 nan 0.000 0.468 215 F N 1.802 121.607 119.950 -0.241 0.000 2.405 215 F HA 0.396 4.861 4.527 -0.103 0.000 0.355 215 F C -0.843 174.772 175.800 -0.308 0.000 1.121 215 F CA -0.725 56.994 58.000 -0.469 0.000 1.112 215 F CB 1.296 39.680 39.000 -1.027 0.000 1.126 215 F HN 0.698 nan 8.300 nan 0.000 0.481 216 D N 6.855 126.793 120.400 -0.770 0.000 2.344 216 D HA 0.146 4.725 4.640 -0.102 0.000 0.239 216 D C -1.480 174.201 176.300 -1.031 0.000 1.064 216 D CA -0.334 53.180 54.000 -0.811 0.000 0.829 216 D CB 0.695 41.003 40.800 -0.821 0.000 1.129 216 D HN 0.598 nan 8.370 nan 0.000 0.506 217 W N 5.204 125.698 121.300 -1.343 0.000 2.391 217 W HA 0.481 5.081 4.660 -0.100 0.000 0.311 217 W C -1.071 174.961 176.519 -0.812 0.000 1.087 217 W CA -0.732 55.834 57.345 -1.299 0.000 1.209 217 W CB 1.284 29.596 29.460 -1.913 0.000 1.273 217 W HN 0.360 nan 8.180 nan 0.000 0.482 218 N N 4.294 122.243 118.700 -1.252 0.000 2.932 218 N HA 0.038 4.716 4.740 -0.102 0.000 0.242 218 N C -1.730 173.426 175.510 -0.589 0.000 1.351 218 N CA -0.046 52.611 53.050 -0.654 0.000 0.785 218 N CB 1.227 39.570 38.487 -0.239 0.000 1.501 218 N HN 0.245 nan 8.380 nan 0.000 0.584 219 T N 3.160 117.324 114.554 -0.650 0.000 2.799 219 T HA 0.785 5.074 4.350 -0.102 0.000 0.286 219 T C -0.876 174.035 174.700 0.351 0.000 0.973 219 T CA -0.130 61.795 62.100 -0.293 0.000 1.035 219 T CB -0.101 68.584 68.868 -0.305 0.000 0.932 219 T HN 0.338 nan 8.240 nan 0.000 0.469 220 F N 2.210 122.356 119.950 0.326 0.000 2.744 220 F HA 0.592 5.057 4.527 -0.104 0.000 0.311 220 F C -1.860 174.087 175.800 0.245 0.000 1.144 220 F CA -1.953 56.306 58.000 0.432 0.000 0.938 220 F CB 0.451 39.577 39.000 0.211 0.000 1.292 220 F HN 0.418 nan 8.300 nan 0.000 0.444 221 F N 2.167 122.353 119.950 0.394 0.000 2.429 221 F HA 0.535 5.002 4.527 -0.100 0.000 0.348 221 F C 1.262 177.104 175.800 0.070 0.000 1.109 221 F CA 1.497 59.566 58.000 0.114 0.000 1.232 221 F CB 0.977 40.103 39.000 0.210 0.000 1.157 221 F HN 1.093 nan 8.300 nan 0.000 0.564 222 G N 2.052 110.782 108.800 -0.116 0.000 2.562 222 G HA2 -0.040 3.859 3.960 -0.102 0.000 0.250 222 G HA3 -0.040 3.859 3.960 -0.102 0.000 0.250 222 G C 0.213 175.102 174.900 -0.019 0.000 1.269 222 G CA -0.674 44.393 45.100 -0.055 0.000 0.919 222 G HN 1.126 nan 8.290 nan 0.000 0.574 223 G N -0.467 108.394 108.800 0.102 0.000 2.621 223 G HA2 0.622 4.521 3.960 -0.102 0.000 0.271 223 G HA3 0.622 4.521 3.960 -0.102 0.000 0.271 223 G C -0.619 174.260 174.900 -0.034 0.000 1.236 223 G CA 0.278 45.422 45.100 0.074 0.000 0.958 223 G HN 0.771 nan 8.290 nan 0.000 0.512 224 P HA 0.160 nan 4.420 nan 0.000 0.261 224 P C -0.025 177.307 177.300 0.054 0.000 1.268 224 P CA -0.081 63.045 63.100 0.044 0.000 0.833 224 P CB 0.396 32.119 31.700 0.038 0.000 1.231 225 L N 3.041 124.299 121.223 0.058 0.000 2.265 225 L HA 0.519 4.798 4.340 -0.102 0.000 0.289 225 L C -2.535 174.426 176.870 0.152 0.000 1.033 225 L CA -2.709 52.181 54.840 0.084 0.000 0.814 225 L CB 1.153 43.258 42.059 0.075 0.000 1.203 225 L HN -0.206 nan 8.230 nan 0.000 0.423 226 P HA 0.100 nan 4.420 nan 0.000 0.279 226 P C -0.690 176.575 177.300 -0.058 0.000 1.282 226 P CA -0.538 62.628 63.100 0.111 0.000 0.788 226 P CB 0.616 32.347 31.700 0.051 0.000 1.139 227 S N 0.934 116.383 115.700 -0.418 0.000 2.546 227 S HA 0.083 4.492 4.470 -0.102 0.000 0.290 227 S C -1.318 173.009 174.600 -0.455 0.000 1.290 227 S CA -1.002 56.577 58.200 -1.035 0.000 1.069 227 S CB -0.471 62.017 63.200 -1.186 0.000 0.846 227 S HN 0.280 nan 8.310 nan 0.000 0.495 228 P HA 0.057 nan 4.420 nan 0.000 0.233 228 P C -0.334 176.856 177.300 -0.184 0.000 1.167 228 P CA 0.773 63.757 63.100 -0.193 0.000 0.770 228 P CB -0.154 31.469 31.700 -0.128 0.000 0.837 229 K N -2.340 117.911 120.400 -0.247 0.000 2.578 229 K HA 0.356 4.615 4.320 -0.102 0.000 0.287 229 K C -0.926 175.575 176.600 -0.166 0.000 1.010 229 K CA -0.984 55.202 56.287 -0.169 0.000 0.889 229 K CB 0.369 32.781 32.500 -0.147 0.000 1.514 229 K HN -0.399 nan 8.250 nan 0.000 0.424 230 N N 2.411 121.056 118.700 -0.091 0.000 2.468 230 N HA 0.070 4.749 4.740 -0.102 0.000 0.265 230 N C -0.878 174.608 175.510 -0.040 0.000 1.199 230 N CA 0.185 53.209 53.050 -0.043 0.000 0.928 230 N CB 0.749 39.227 38.487 -0.015 0.000 1.059 230 N HN 0.639 nan 8.380 nan 0.000 0.467 231 Q N -0.933 118.878 119.800 0.019 0.000 2.630 231 Q HA 0.678 4.957 4.340 -0.102 0.000 0.295 231 Q C -1.360 174.798 176.000 0.263 0.000 0.944 231 Q CA -1.102 54.739 55.803 0.063 0.000 0.766 231 Q CB 1.320 29.970 28.738 -0.147 0.000 1.471 231 Q HN 0.226 nan 8.270 nan 0.000 0.416 232 V N -3.156 116.934 119.914 0.293 0.000 3.078 232 V HA 1.031 5.090 4.120 -0.102 0.000 0.311 232 V C -1.175 175.011 176.094 0.154 0.000 1.138 232 V CA -0.187 62.221 62.300 0.181 0.000 1.007 232 V CB 1.422 33.139 31.823 -0.178 0.000 1.045 232 V HN 1.191 nan 8.190 nan 0.000 0.432 233 A N 1.975 124.748 122.820 -0.079 0.000 2.515 233 A HA 0.957 5.216 4.320 -0.102 0.000 0.296 233 A C -1.817 175.367 177.584 -0.666 0.000 1.094 233 A CA -0.730 51.033 52.037 -0.456 0.000 0.718 233 A CB 1.804 20.446 19.000 -0.597 0.000 1.307 233 A HN 1.066 nan 8.150 nan 0.000 0.408 234 Y N -0.506 119.537 120.300 -0.429 0.000 2.409 234 Y HA 0.664 5.153 4.550 -0.102 0.000 0.343 234 Y C -0.796 175.025 175.900 -0.131 0.000 0.973 234 Y CA -0.427 57.570 58.100 -0.171 0.000 1.064 234 Y CB 1.838 40.195 38.460 -0.172 0.000 1.207 234 Y HN 0.534 nan 8.280 nan 0.000 0.452 235 F N 0.908 121.103 119.950 0.409 0.000 2.508 235 F HA 0.716 5.182 4.527 -0.102 0.000 0.325 235 F C 0.352 176.332 175.800 0.300 0.000 1.090 235 F CA -0.552 57.664 58.000 0.360 0.000 0.945 235 F CB 2.408 41.644 39.000 0.392 0.000 1.156 235 F HN 0.404 nan 8.300 nan 0.000 0.463 236 T N 1.065 115.766 114.554 0.245 0.000 2.792 236 T HA 0.317 4.606 4.350 -0.102 0.000 0.303 236 T C -0.936 173.697 174.700 -0.110 0.000 1.310 236 T CA -0.729 61.402 62.100 0.052 0.000 1.007 236 T CB 1.165 69.922 68.868 -0.185 0.000 1.335 236 T HN 0.631 nan 8.240 nan 0.000 0.504 237 N N 0.963 119.630 118.700 -0.054 0.000 2.696 237 N HA -0.150 4.529 4.740 -0.102 0.000 0.256 237 N C -1.147 174.365 175.510 0.003 0.000 1.031 237 N CA 0.461 53.484 53.050 -0.045 0.000 0.730 237 N CB -1.741 36.689 38.487 -0.095 0.000 0.894 237 N HN 0.494 nan 8.380 nan 0.000 0.544 238 F N 1.018 120.991 119.950 0.039 0.000 2.502 238 F HA 0.223 4.688 4.527 -0.103 0.000 0.371 238 F C 1.387 177.262 175.800 0.124 0.000 1.083 238 F CA 0.229 58.300 58.000 0.119 0.000 1.174 238 F CB 0.651 39.614 39.000 -0.062 0.000 1.096 238 F HN 0.145 nan 8.300 nan 0.000 0.545 239 Q N 3.372 123.459 119.800 0.479 0.000 2.377 239 Q HA 0.539 4.818 4.340 -0.102 0.000 0.271 239 Q C -0.787 175.520 176.000 0.512 0.000 1.077 239 Q CA -1.043 55.032 55.803 0.453 0.000 0.820 239 Q CB 3.186 32.056 28.738 0.220 0.000 1.347 239 Q HN 0.630 nan 8.270 nan 0.000 0.444 240 M N 2.165 121.983 119.600 0.364 0.000 2.205 240 M HA 0.438 4.857 4.480 -0.102 0.000 0.344 240 M C -1.554 174.649 176.300 -0.160 0.000 1.085 240 M CA -0.165 55.001 55.300 -0.224 0.000 1.001 240 M CB 0.705 33.039 32.600 -0.443 0.000 1.626 240 M HN 0.447 nan 8.290 nan 0.000 0.442 241 K N 3.469 123.727 120.400 -0.237 0.000 2.443 241 K HA 0.515 4.774 4.320 -0.102 0.000 0.251 241 K C -1.174 175.374 176.600 -0.087 0.000 0.972 241 K CA -1.097 55.133 56.287 -0.095 0.000 0.833 241 K CB 2.323 34.804 32.500 -0.031 0.000 1.317 241 K HN 0.574 nan 8.250 nan 0.000 0.441 242 K N 1.248 121.636 120.400 -0.019 0.000 2.382 242 K HA -0.003 4.256 4.320 -0.102 0.000 0.275 242 K C -0.067 176.588 176.600 0.092 0.000 1.009 242 K CA -0.026 56.278 56.287 0.028 0.000 0.970 242 K CB 0.174 32.696 32.500 0.036 0.000 0.934 242 K HN 0.400 nan 8.250 nan 0.000 0.479 243 Y N 0.000 120.315 120.300 0.024 0.000 2.660 243 Y HA 0.000 4.488 4.550 -0.103 0.000 0.201 243 Y CA 0.000 58.168 58.100 0.113 0.000 1.940 243 Y CB 0.000 38.502 38.460 0.070 0.000 1.050 243 Y HN 0.000 nan 8.280 nan 0.000 0.758