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 3gkn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTDAVLELPA ATFDLPLSLS GGTQTTLRAH AGHWLVIYFY PKDSTPGATT DATA SEQUENCE EGLDFNALLP EFDKAGAKIL GVSRDSVKSH DNFCAKQGFA FPLVSDGDEA DATA SEQUENCE LCRAFDVIKE KNMYGKQVLG IERSTFLLSP EGQVVQAWRK VKVAGHADAV DATA SEQUENCE LAALKAHAK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 T N -0.878 113.679 114.554 0.004 0.000 2.865 2 T HA 0.948 5.299 4.350 0.002 0.000 0.294 2 T C -1.230 173.473 174.700 0.005 0.000 1.119 2 T CA -0.589 61.514 62.100 0.004 0.000 1.007 2 T CB 2.638 71.508 68.868 0.004 0.000 1.225 2 T HN 0.666 nan 8.240 nan 0.000 0.515 3 D N -0.240 120.163 120.400 0.005 0.000 2.610 3 D HA 0.622 5.263 4.640 0.002 0.000 0.271 3 D C -0.813 175.491 176.300 0.007 0.000 1.174 3 D CA -0.988 53.016 54.000 0.007 0.000 0.949 3 D CB 1.196 42.001 40.800 0.008 0.000 1.430 3 D HN 0.909 nan 8.370 nan 0.000 0.467 4 A N 0.050 122.875 122.820 0.008 0.000 2.327 4 A HA 0.599 4.921 4.320 0.002 0.000 0.283 4 A C 0.645 178.236 177.584 0.012 0.000 1.127 4 A CA -0.462 51.579 52.037 0.007 0.000 0.810 4 A CB 0.459 19.460 19.000 0.003 0.000 1.066 4 A HN 0.889 nan 8.150 nan 0.000 0.492 5 V N 1.148 121.068 119.914 0.010 0.000 3.051 5 V HA 0.483 4.604 4.120 0.002 0.000 0.306 5 V C 0.431 176.532 176.094 0.012 0.000 1.083 5 V CA -0.842 61.468 62.300 0.017 0.000 1.104 5 V CB 0.409 32.239 31.823 0.013 0.000 1.027 5 V HN 0.902 nan 8.190 nan 0.000 0.483 6 L N 2.279 123.518 121.223 0.027 0.000 2.416 6 L HA 0.396 4.737 4.340 0.002 0.000 0.272 6 L C 0.178 177.016 176.870 -0.054 0.000 1.161 6 L CA 0.567 55.405 54.840 -0.003 0.000 0.845 6 L CB 0.407 42.484 42.059 0.030 0.000 1.119 6 L HN 1.055 nan 8.230 nan 0.000 0.464 7 E N 5.103 125.250 120.200 -0.088 0.000 2.186 7 E HA 0.348 4.700 4.350 0.002 0.000 0.255 7 E C -1.370 175.132 176.600 -0.162 0.000 0.881 7 E CA -0.585 55.754 56.400 -0.102 0.000 0.752 7 E CB 0.789 30.447 29.700 -0.070 0.000 1.176 7 E HN 0.701 nan 8.360 nan 0.000 0.421 8 L N 5.278 126.374 121.223 -0.211 0.000 2.397 8 L HA 0.376 4.717 4.340 0.002 0.000 0.271 8 L C -1.906 174.863 176.870 -0.169 0.000 1.148 8 L CA -1.898 52.773 54.840 -0.281 0.000 0.825 8 L CB 0.447 42.290 42.059 -0.361 0.000 1.117 8 L HN 0.485 nan 8.230 nan 0.000 0.456 9 P HA 0.060 nan 4.420 nan 0.000 0.271 9 P C 0.112 177.374 177.300 -0.062 0.000 1.218 9 P CA -0.192 62.855 63.100 -0.089 0.000 0.780 9 P CB 0.951 32.606 31.700 -0.074 0.000 0.901 10 A N 2.889 125.680 122.820 -0.048 0.000 2.024 10 A HA -0.137 4.185 4.320 0.002 0.000 0.220 10 A C 2.014 179.604 177.584 0.010 0.000 1.164 10 A CA 1.900 53.915 52.037 -0.037 0.000 0.643 10 A CB -1.414 17.552 19.000 -0.055 0.000 0.806 10 A HN 0.571 nan 8.150 nan 0.000 0.451 11 A N -0.871 121.957 122.820 0.014 0.000 2.121 11 A HA 0.015 4.336 4.320 0.002 0.000 0.218 11 A C 2.120 179.751 177.584 0.079 0.000 1.154 11 A CA 1.842 53.907 52.037 0.046 0.000 0.679 11 A CB -0.996 18.019 19.000 0.024 0.000 0.795 11 A HN 0.446 nan 8.150 nan 0.000 0.458 12 T N -0.636 113.955 114.554 0.062 0.000 2.788 12 T HA -0.174 4.178 4.350 0.002 0.000 0.268 12 T C 1.539 176.323 174.700 0.140 0.000 1.044 12 T CA 1.382 63.527 62.100 0.076 0.000 1.139 12 T CB -0.488 68.381 68.868 0.002 0.000 0.867 12 T HN 0.547 nan 8.240 nan 0.000 0.454 13 F N 3.425 123.375 119.950 0.001 0.000 2.087 13 F HA -0.239 4.289 4.527 0.003 0.000 0.299 13 F C 1.524 177.342 175.800 0.030 0.000 1.100 13 F CA 1.901 59.910 58.000 0.014 0.000 1.226 13 F CB -0.009 38.990 39.000 -0.002 0.000 0.983 13 F HN 0.255 nan 8.300 nan 0.000 0.479 14 D N -0.416 120.057 120.400 0.122 0.000 2.571 14 D HA 0.102 4.744 4.640 0.002 0.000 0.239 14 D C -0.069 176.245 176.300 0.023 0.000 1.267 14 D CA -0.115 53.880 54.000 -0.008 0.000 0.823 14 D CB -1.130 39.722 40.800 0.087 0.000 1.056 14 D HN 0.247 nan 8.370 nan 0.000 0.494 15 L N 1.939 123.187 121.223 0.040 0.000 2.559 15 L HA 0.151 4.492 4.340 0.002 0.000 0.274 15 L C -1.834 175.049 176.870 0.021 0.000 1.205 15 L CA -1.007 53.856 54.840 0.039 0.000 0.907 15 L CB 0.274 42.365 42.059 0.054 0.000 1.153 15 L HN -0.081 nan 8.230 nan 0.000 0.490 16 P HA 0.135 nan 4.420 nan 0.000 0.276 16 P C -0.981 176.328 177.300 0.016 0.000 1.253 16 P CA -0.110 62.998 63.100 0.013 0.000 0.766 16 P CB 0.649 32.357 31.700 0.013 0.000 0.845 17 L N 2.748 123.980 121.223 0.015 0.000 2.262 17 L HA 0.247 4.588 4.340 0.002 0.000 0.288 17 L C 0.720 177.601 176.870 0.019 0.000 1.035 17 L CA -0.510 54.338 54.840 0.013 0.000 0.820 17 L CB 0.896 42.955 42.059 -0.000 0.000 1.204 17 L HN 0.278 nan 8.230 nan 0.000 0.424 18 S N 4.553 120.264 115.700 0.020 0.000 2.488 18 S HA 0.399 4.871 4.470 0.002 0.000 0.278 18 S C 0.376 175.004 174.600 0.047 0.000 1.259 18 S CA -0.300 57.915 58.200 0.025 0.000 1.061 18 S CB 0.488 63.696 63.200 0.013 0.000 0.910 18 S HN 0.369 nan 8.310 nan 0.000 0.491 19 L N 1.718 122.971 121.223 0.049 0.000 2.755 19 L HA 0.558 4.899 4.340 0.002 0.000 0.243 19 L C 0.848 177.759 176.870 0.068 0.000 1.579 19 L CA -0.947 53.934 54.840 0.068 0.000 1.669 19 L CB 0.269 42.358 42.059 0.050 0.000 2.294 19 L HN 0.612 nan 8.230 nan 0.000 0.588 20 S N -1.271 114.467 115.700 0.063 0.000 2.672 20 S HA 0.495 4.966 4.470 0.002 0.000 0.276 20 S C 0.613 175.234 174.600 0.034 0.000 1.207 20 S CA 0.029 58.262 58.200 0.055 0.000 1.002 20 S CB 1.187 64.421 63.200 0.056 0.000 0.998 20 S HN 1.026 nan 8.310 nan 0.000 0.542 21 G N 0.289 109.106 108.800 0.029 0.000 2.323 21 G HA2 0.165 4.127 3.960 0.002 0.000 0.292 21 G HA3 0.165 4.127 3.960 0.002 0.000 0.292 21 G C 1.100 176.009 174.900 0.015 0.000 1.040 21 G CA 0.413 45.524 45.100 0.019 0.000 0.942 21 G HN 2.421 nan 8.290 nan 0.000 0.506 22 G N -1.873 106.937 108.800 0.016 0.000 2.225 22 G HA2 0.009 3.970 3.960 0.002 0.000 0.267 22 G HA3 0.009 3.970 3.960 0.002 0.000 0.267 22 G C 0.535 175.443 174.900 0.012 0.000 1.024 22 G CA 1.458 46.565 45.100 0.012 0.000 0.784 22 G HN 1.887 nan 8.290 nan 0.000 0.507 23 T N -0.747 113.817 114.554 0.017 0.000 2.950 23 T HA 0.742 5.094 4.350 0.002 0.000 0.288 23 T C -0.045 174.667 174.700 0.019 0.000 1.035 23 T CA 0.461 62.570 62.100 0.016 0.000 1.028 23 T CB 1.321 70.198 68.868 0.016 0.000 1.109 23 T HN 0.945 nan 8.240 nan 0.000 0.514 24 Q N 0.326 120.135 119.800 0.017 0.000 2.590 24 Q HA 0.739 5.080 4.340 0.002 0.000 0.295 24 Q C -1.109 174.903 176.000 0.020 0.000 0.973 24 Q CA -1.045 54.770 55.803 0.020 0.000 0.768 24 Q CB 1.834 30.581 28.738 0.014 0.000 1.479 24 Q HN 0.578 nan 8.270 nan 0.000 0.419 25 T N -0.470 114.102 114.554 0.031 0.000 2.696 25 T HA 0.827 5.178 4.350 0.002 0.000 0.291 25 T C -1.415 173.308 174.700 0.038 0.000 1.095 25 T CA 0.305 62.432 62.100 0.045 0.000 1.026 25 T CB 1.943 70.884 68.868 0.122 0.000 1.390 25 T HN 1.014 nan 8.240 nan 0.000 0.513 26 T N -0.298 114.288 114.554 0.053 0.000 2.843 26 T HA 0.506 4.857 4.350 0.002 0.000 0.302 26 T C 1.183 175.918 174.700 0.059 0.000 1.232 26 T CA -0.889 61.212 62.100 0.001 0.000 1.009 26 T CB 0.853 69.664 68.868 -0.095 0.000 1.254 26 T HN 0.429 nan 8.240 nan 0.000 0.504 27 L N 0.422 121.627 121.223 -0.031 0.000 2.093 27 L HA -0.002 4.339 4.340 0.002 0.000 0.208 27 L C 3.101 179.929 176.870 -0.070 0.000 1.085 27 L CA 1.408 56.239 54.840 -0.015 0.000 0.755 27 L CB -0.527 41.528 42.059 -0.007 0.000 0.904 27 L HN 0.798 nan 8.230 nan 0.000 0.435 28 R N 1.002 121.264 120.500 -0.396 0.000 2.103 28 R HA -0.228 4.113 4.340 0.002 0.000 0.242 28 R C 2.183 178.337 176.300 -0.242 0.000 1.142 28 R CA 1.739 57.450 56.100 -0.648 0.000 0.960 28 R CB -0.281 29.282 30.300 -1.227 0.000 0.858 28 R HN 0.333 nan 8.270 nan 0.000 0.439 29 A N -0.022 122.709 122.820 -0.148 0.000 2.125 29 A HA -0.140 4.182 4.320 0.002 0.000 0.219 29 A C 1.058 178.522 177.584 -0.199 0.000 1.156 29 A CA 1.417 53.366 52.037 -0.147 0.000 0.671 29 A CB -0.509 18.392 19.000 -0.165 0.000 0.794 29 A HN 0.558 nan 8.150 nan 0.000 0.459 30 H N -0.603 118.435 119.070 -0.054 0.000 2.539 30 H HA 0.514 5.071 4.556 0.002 0.000 0.269 30 H C 1.054 176.383 175.328 0.001 0.000 0.980 30 H CA 0.055 56.105 56.048 0.003 0.000 1.152 30 H CB -0.077 29.688 29.762 0.005 0.000 1.407 30 H HN 0.493 nan 8.280 nan 0.000 0.564 31 A N 0.343 123.183 122.820 0.035 0.000 2.531 31 A HA 0.409 4.730 4.320 0.002 0.000 0.236 31 A C 1.646 179.175 177.584 -0.091 0.000 1.062 31 A CA 0.830 52.860 52.037 -0.013 0.000 0.760 31 A CB -0.434 18.566 19.000 -0.000 0.000 0.995 31 A HN 0.654 nan 8.150 nan 0.000 0.501 32 G N 1.063 109.762 108.800 -0.169 0.000 2.213 32 G HA2 -0.123 3.839 3.960 0.002 0.000 0.226 32 G HA3 -0.123 3.839 3.960 0.002 0.000 0.226 32 G C 0.108 174.661 174.900 -0.577 0.000 0.992 32 G CA 0.355 45.240 45.100 -0.358 0.000 0.632 32 G HN 1.200 nan 8.290 nan 0.000 0.511 33 H N -1.680 117.386 119.070 -0.008 0.000 2.961 33 H HA 0.487 5.045 4.556 0.003 0.000 0.371 33 H C -0.567 174.789 175.328 0.047 0.000 1.190 33 H CA -1.245 54.838 56.048 0.058 0.000 1.138 33 H CB 0.692 30.525 29.762 0.118 0.000 1.816 33 H HN 0.184 nan 8.280 nan 0.000 0.551 34 W N 1.495 122.937 121.300 0.237 0.000 2.137 34 W HA 0.278 4.940 4.660 0.002 0.000 0.344 34 W C -0.016 176.593 176.519 0.149 0.000 1.286 34 W CA 0.079 57.529 57.345 0.177 0.000 1.240 34 W CB 0.302 29.872 29.460 0.184 0.000 1.141 34 W HN 0.234 nan 8.180 nan 0.000 0.579 35 L N 3.140 124.573 121.223 0.349 0.000 2.436 35 L HA 0.629 4.970 4.340 0.002 0.000 0.268 35 L C -1.406 175.533 176.870 0.115 0.000 0.974 35 L CA -0.824 54.108 54.840 0.153 0.000 0.826 35 L CB 1.813 43.897 42.059 0.042 0.000 1.291 35 L HN 0.126 nan 8.230 nan 0.000 0.406 36 V N 6.436 126.312 119.914 -0.064 0.000 2.384 36 V HA 0.510 4.631 4.120 0.002 0.000 0.287 36 V C -0.084 175.853 176.094 -0.262 0.000 1.020 36 V CA -0.301 61.917 62.300 -0.138 0.000 0.850 36 V CB 1.495 33.082 31.823 -0.394 0.000 0.987 36 V HN 0.594 nan 8.190 nan 0.000 0.436 37 I N 6.576 127.052 120.570 -0.157 0.000 2.382 37 I HA 0.409 4.581 4.170 0.002 0.000 0.285 37 I C -0.853 175.134 176.117 -0.217 0.000 1.007 37 I CA -0.721 60.376 61.300 -0.337 0.000 1.142 37 I CB 1.111 38.848 38.000 -0.439 0.000 1.289 37 I HN 0.734 nan 8.210 nan 0.000 0.453 38 Y N 5.054 125.083 120.300 -0.450 0.000 2.335 38 Y HA 0.700 5.250 4.550 -0.000 0.000 0.338 38 Y C -1.514 174.271 175.900 -0.191 0.000 0.977 38 Y CA -1.331 56.645 58.100 -0.206 0.000 1.114 38 Y CB 0.811 39.144 38.460 -0.212 0.000 1.182 38 Y HN 0.242 nan 8.280 nan 0.000 0.463 39 F N 5.444 125.467 119.950 0.121 0.000 2.420 39 F HA 0.477 5.006 4.527 0.002 0.000 0.342 39 F C -0.559 175.358 175.800 0.195 0.000 1.113 39 F CA -0.854 57.166 58.000 0.033 0.000 1.059 39 F CB 1.027 40.060 39.000 0.054 0.000 1.128 39 F HN 0.615 nan 8.300 nan 0.000 0.475 40 Y N 1.702 122.134 120.300 0.220 0.000 2.512 40 Y HA 0.589 5.144 4.550 0.008 0.000 0.348 40 Y C -2.660 173.342 175.900 0.171 0.000 0.990 40 Y CA -3.351 54.879 58.100 0.216 0.000 1.033 40 Y CB 0.713 39.326 38.460 0.255 0.000 1.259 40 Y HN 0.229 nan 8.280 nan 0.000 0.461 41 P HA -0.117 nan 4.420 nan 0.000 0.215 41 P C -0.686 176.660 177.300 0.077 0.000 1.157 41 P CA 1.807 64.974 63.100 0.112 0.000 0.868 41 P CB 0.311 32.094 31.700 0.138 0.000 0.788 42 K N -1.057 119.463 120.400 0.199 0.000 2.557 42 K HA 0.180 4.502 4.320 0.002 0.000 0.261 42 K C -1.366 175.360 176.600 0.210 0.000 0.932 42 K CA -0.691 55.684 56.287 0.147 0.000 0.829 42 K CB 1.474 34.018 32.500 0.072 0.000 1.358 42 K HN -0.315 nan 8.250 nan 0.000 0.430 43 D N 1.319 121.799 120.400 0.133 0.000 2.378 43 D HA 0.034 4.675 4.640 0.002 0.000 0.238 43 D C -0.110 175.839 176.300 -0.585 0.000 1.180 43 D CA 0.951 54.798 54.000 -0.254 0.000 0.895 43 D CB 0.704 41.469 40.800 -0.059 0.000 1.192 43 D HN 0.661 nan 8.370 nan 0.000 0.438 44 S N -0.998 113.849 115.700 -1.422 0.000 3.581 44 S HA -0.158 4.313 4.470 0.002 0.000 0.354 44 S C 0.442 174.905 174.600 -0.228 0.000 1.059 44 S CA 1.073 58.871 58.200 -0.671 0.000 1.060 44 S CB -1.940 61.075 63.200 -0.307 0.000 0.908 44 S HN 0.704 nan 8.310 nan 0.000 0.475 45 T N -2.663 111.799 114.554 -0.154 0.000 2.940 45 T HA 0.654 5.005 4.350 0.002 0.000 0.288 45 T C -1.851 172.885 174.700 0.061 0.000 1.033 45 T CA -2.255 59.841 62.100 -0.007 0.000 1.033 45 T CB 1.908 70.796 68.868 0.034 0.000 1.079 45 T HN -0.154 nan 8.240 nan 0.000 0.496 46 P HA -0.010 nan 4.420 nan 0.000 0.215 46 P C 1.816 179.176 177.300 0.099 0.000 1.157 46 P CA 1.434 64.584 63.100 0.083 0.000 0.874 46 P CB -0.367 31.369 31.700 0.060 0.000 0.790 47 G N -0.237 108.617 108.800 0.091 0.000 2.418 47 G HA2 -0.226 3.736 3.960 0.002 0.000 0.217 47 G HA3 -0.226 3.736 3.960 0.002 0.000 0.217 47 G C 1.636 176.607 174.900 0.119 0.000 1.158 47 G CA 0.898 46.054 45.100 0.094 0.000 0.771 47 G HN 0.323 nan 8.290 nan 0.000 0.545 48 A N 0.189 123.097 122.820 0.146 0.000 1.930 48 A HA 0.028 4.350 4.320 0.002 0.000 0.217 48 A C 2.523 180.265 177.584 0.264 0.000 1.175 48 A CA 2.357 54.472 52.037 0.129 0.000 0.627 48 A CB -0.820 18.236 19.000 0.093 0.000 0.815 48 A HN 0.286 nan 8.150 nan 0.000 0.443 49 T N -0.287 114.501 114.554 0.390 0.000 2.737 49 T HA -0.107 4.244 4.350 0.002 0.000 0.265 49 T C 2.051 176.917 174.700 0.278 0.000 1.038 49 T CA 1.946 64.333 62.100 0.478 0.000 1.144 49 T CB -0.523 68.573 68.868 0.380 0.000 0.866 49 T HN 0.536 nan 8.240 nan 0.000 0.434 50 T N 1.557 116.208 114.554 0.161 0.000 2.708 50 T HA -0.117 4.234 4.350 0.002 0.000 0.266 50 T C 1.938 176.659 174.700 0.036 0.000 1.037 50 T CA 1.496 63.647 62.100 0.085 0.000 1.146 50 T CB -0.269 68.628 68.868 0.048 0.000 0.865 50 T HN 0.541 nan 8.240 nan 0.000 0.435 51 E N 0.435 120.643 120.200 0.012 0.000 2.051 51 E HA -0.116 4.236 4.350 0.002 0.000 0.192 51 E C 2.450 178.989 176.600 -0.101 0.000 0.991 51 E CA 1.244 57.589 56.400 -0.091 0.000 0.799 51 E CB -0.481 29.181 29.700 -0.064 0.000 0.748 51 E HN 0.501 nan 8.360 nan 0.000 0.449 52 G N 0.997 109.773 108.800 -0.040 0.000 2.418 52 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 52 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 52 G C 1.566 176.662 174.900 0.327 0.000 1.158 52 G CA 0.643 45.728 45.100 -0.025 0.000 0.771 52 G HN 0.216 nan 8.290 nan 0.000 0.545 53 L N 0.353 121.776 121.223 0.334 0.000 2.141 53 L HA -0.011 4.330 4.340 0.002 0.000 0.209 53 L C 2.342 179.283 176.870 0.120 0.000 1.094 53 L CA 0.759 55.749 54.840 0.250 0.000 0.763 53 L CB -0.277 41.876 42.059 0.157 0.000 0.908 53 L HN 0.086 nan 8.230 nan 0.000 0.437 54 D N -0.071 120.330 120.400 0.002 0.000 2.144 54 D HA -0.158 4.483 4.640 0.002 0.000 0.200 54 D C 2.050 178.247 176.300 -0.171 0.000 0.978 54 D CA 1.324 55.240 54.000 -0.140 0.000 0.833 54 D CB -0.105 40.519 40.800 -0.293 0.000 0.961 54 D HN 0.164 nan 8.370 nan 0.000 0.470 55 F N 0.991 120.892 119.950 -0.081 0.000 2.234 55 F HA -0.074 4.452 4.527 -0.000 0.000 0.299 55 F C 2.176 178.033 175.800 0.095 0.000 1.087 55 F CA 0.650 58.584 58.000 -0.110 0.000 1.340 55 F CB -0.443 38.275 39.000 -0.470 0.000 1.031 55 F HN -0.108 nan 8.300 nan 0.000 0.500 56 N N 0.235 119.168 118.700 0.388 0.000 2.120 56 N HA -0.142 4.600 4.740 0.002 0.000 0.188 56 N C 1.925 177.550 175.510 0.191 0.000 1.024 56 N CA 1.339 54.589 53.050 0.334 0.000 0.852 56 N CB -0.523 38.133 38.487 0.281 0.000 1.003 56 N HN 0.210 nan 8.380 nan 0.000 0.424 57 A N -0.178 122.715 122.820 0.121 0.000 2.015 57 A HA 0.011 4.332 4.320 0.002 0.000 0.219 57 A C 1.812 179.431 177.584 0.058 0.000 1.163 57 A CA 0.865 52.938 52.037 0.059 0.000 0.646 57 A CB -0.293 18.712 19.000 0.009 0.000 0.806 57 A HN 0.292 nan 8.150 nan 0.000 0.448 58 L N -0.560 120.728 121.223 0.109 0.000 2.693 58 L HA 0.157 4.499 4.340 0.002 0.000 0.235 58 L C 1.870 178.902 176.870 0.270 0.000 1.127 58 L CA -0.338 54.571 54.840 0.115 0.000 0.914 58 L CB 0.002 42.116 42.059 0.091 0.000 1.193 58 L HN 0.242 nan 8.230 nan 0.000 0.502 59 L N 1.648 123.051 121.223 0.300 0.000 2.043 59 L HA -0.144 4.197 4.340 0.002 0.000 0.212 59 L C -0.154 176.842 176.870 0.209 0.000 1.075 59 L CA 2.499 57.523 54.840 0.307 0.000 0.752 59 L CB -1.558 40.648 42.059 0.244 0.000 0.891 59 L HN 0.170 nan 8.230 nan 0.000 0.432 60 P HA -0.159 nan 4.420 nan 0.000 0.216 60 P C 1.372 178.696 177.300 0.039 0.000 1.150 60 P CA 1.350 64.491 63.100 0.068 0.000 0.837 60 P CB 0.097 31.819 31.700 0.037 0.000 0.786 61 E N -1.820 118.375 120.200 -0.008 0.000 2.107 61 E HA -0.111 4.240 4.350 0.002 0.000 0.191 61 E C 1.738 178.267 176.600 -0.119 0.000 0.982 61 E CA 0.825 57.159 56.400 -0.111 0.000 0.809 61 E CB -0.489 29.073 29.700 -0.230 0.000 0.756 61 E HN 0.225 nan 8.360 nan 0.000 0.459 62 F N 1.412 121.361 119.950 -0.001 0.000 2.146 62 F HA -0.162 4.365 4.527 0.000 0.000 0.298 62 F C 2.142 177.953 175.800 0.017 0.000 1.096 62 F CA 1.524 59.528 58.000 0.006 0.000 1.275 62 F CB -0.311 38.702 39.000 0.021 0.000 1.008 62 F HN 0.002 nan 8.300 nan 0.000 0.480 63 D N 0.190 120.711 120.400 0.202 0.000 2.117 63 D HA -0.214 4.428 4.640 0.002 0.000 0.197 63 D C 2.204 178.548 176.300 0.072 0.000 0.987 63 D CA 1.289 55.358 54.000 0.115 0.000 0.829 63 D CB -0.160 40.693 40.800 0.089 0.000 0.961 63 D HN 0.136 nan 8.370 nan 0.000 0.460 64 K N -0.295 120.135 120.400 0.051 0.000 2.103 64 K HA -0.103 4.219 4.320 0.002 0.000 0.207 64 K C 1.635 178.261 176.600 0.043 0.000 1.048 64 K CA 1.327 57.632 56.287 0.029 0.000 0.930 64 K CB -0.172 32.327 32.500 -0.001 0.000 0.716 64 K HN 0.154 nan 8.250 nan 0.000 0.444 65 A N -0.012 122.839 122.820 0.051 0.000 2.238 65 A HA 0.212 4.534 4.320 0.002 0.000 0.208 65 A C 1.318 179.007 177.584 0.176 0.000 1.177 65 A CA 0.758 52.840 52.037 0.076 0.000 0.804 65 A CB -0.407 18.594 19.000 0.002 0.000 0.823 65 A HN 0.578 nan 8.150 nan 0.000 0.482 66 G N -1.694 107.189 108.800 0.138 0.000 2.168 66 G HA2 -0.010 3.951 3.960 0.002 0.000 0.263 66 G HA3 -0.010 3.951 3.960 0.002 0.000 0.263 66 G C 0.532 175.521 174.900 0.148 0.000 0.977 66 G CA 0.553 45.714 45.100 0.101 0.000 0.659 66 G HN 1.600 nan 8.290 nan 0.000 0.533 67 A N -0.507 122.463 122.820 0.249 0.000 2.332 67 A HA 0.706 5.027 4.320 0.002 0.000 0.258 67 A C 0.458 178.142 177.584 0.165 0.000 1.087 67 A CA 0.192 52.412 52.037 0.305 0.000 0.802 67 A CB 0.649 19.889 19.000 0.400 0.000 1.042 67 A HN 0.214 nan 8.150 nan 0.000 0.489 68 K N 0.690 121.164 120.400 0.123 0.000 2.328 68 K HA 0.600 4.921 4.320 0.002 0.000 0.246 68 K C -1.114 175.402 176.600 -0.140 0.000 0.955 68 K CA -0.539 55.770 56.287 0.036 0.000 0.817 68 K CB 1.817 34.414 32.500 0.161 0.000 1.208 68 K HN 0.516 nan 8.250 nan 0.000 0.432 69 I N 2.744 123.162 120.570 -0.253 0.000 2.530 69 I HA 0.473 4.644 4.170 0.002 0.000 0.297 69 I C -0.345 175.521 176.117 -0.419 0.000 1.011 69 I CA -0.820 60.157 61.300 -0.538 0.000 1.107 69 I CB 1.313 38.739 38.000 -0.958 0.000 1.285 69 I HN 0.367 nan 8.210 nan 0.000 0.436 70 L N 4.261 125.187 121.223 -0.495 0.000 2.439 70 L HA 0.592 4.933 4.340 0.002 0.000 0.270 70 L C 0.215 176.705 176.870 -0.633 0.000 0.972 70 L CA -0.530 54.070 54.840 -0.399 0.000 0.836 70 L CB 2.309 44.139 42.059 -0.382 0.000 1.255 70 L HN 0.713 nan 8.230 nan 0.000 0.404 71 G N 2.307 110.754 108.800 -0.589 0.000 2.389 71 G HA2 0.650 4.611 3.960 0.002 0.000 0.317 71 G HA3 0.650 4.611 3.960 0.002 0.000 0.317 71 G C -0.969 173.581 174.900 -0.582 0.000 1.137 71 G CA -0.334 44.117 45.100 -1.081 0.000 0.870 71 G HN 0.283 nan 8.290 nan 0.000 0.496 72 V N 0.753 120.298 119.914 -0.615 0.000 2.733 72 V HA 0.776 4.898 4.120 0.002 0.000 0.306 72 V C -0.055 175.699 176.094 -0.566 0.000 1.084 72 V CA -0.559 61.444 62.300 -0.495 0.000 0.905 72 V CB 1.478 32.842 31.823 -0.766 0.000 1.010 72 V HN 1.238 nan 8.190 nan 0.000 0.424 73 S N 3.977 119.462 115.700 -0.359 0.000 2.671 73 S HA 0.583 5.054 4.470 0.002 0.000 0.277 73 S C 0.006 174.558 174.600 -0.079 0.000 1.165 73 S CA -0.958 57.018 58.200 -0.375 0.000 0.822 73 S CB 2.179 64.972 63.200 -0.679 0.000 1.150 73 S HN 0.580 nan 8.310 nan 0.000 0.479 74 R N 0.293 120.752 120.500 -0.068 0.000 2.310 74 R HA 0.229 4.570 4.340 0.002 0.000 0.202 74 R C -0.436 175.811 176.300 -0.088 0.000 0.933 74 R CA -0.063 56.008 56.100 -0.048 0.000 1.054 74 R CB -0.247 30.037 30.300 -0.027 0.000 0.985 74 R HN 0.598 nan 8.270 nan 0.000 0.489 75 D N 1.547 121.885 120.400 -0.104 0.000 2.378 75 D HA -0.019 4.622 4.640 0.002 0.000 0.238 75 D C 0.511 176.601 176.300 -0.351 0.000 1.180 75 D CA 0.394 54.299 54.000 -0.157 0.000 0.895 75 D CB 0.937 41.718 40.800 -0.032 0.000 1.192 75 D HN 0.098 nan 8.370 nan 0.000 0.438 76 S N -0.223 115.340 115.700 -0.229 0.000 2.589 76 S HA 0.047 4.519 4.470 0.002 0.000 0.265 76 S C 1.431 175.863 174.600 -0.279 0.000 1.342 76 S CA -0.879 57.198 58.200 -0.204 0.000 1.005 76 S CB 0.918 64.061 63.200 -0.093 0.000 0.909 76 S HN 0.262 nan 8.310 nan 0.000 0.555 77 V N 1.754 121.577 119.914 -0.152 0.000 2.407 77 V HA -0.150 3.972 4.120 0.002 0.000 0.248 77 V C 2.703 178.813 176.094 0.027 0.000 1.055 77 V CA 2.234 64.504 62.300 -0.050 0.000 1.049 77 V CB -1.086 30.736 31.823 -0.002 0.000 0.662 77 V HN 1.018 nan 8.190 nan 0.000 0.455 78 K N 0.089 120.493 120.400 0.007 0.000 2.026 78 K HA -0.217 4.104 4.320 0.002 0.000 0.208 78 K C 2.496 179.139 176.600 0.072 0.000 1.048 78 K CA 1.857 58.165 56.287 0.035 0.000 0.929 78 K CB -0.326 32.183 32.500 0.015 0.000 0.713 78 K HN 0.405 nan 8.250 nan 0.000 0.439 79 S N -0.102 115.631 115.700 0.055 0.000 2.368 79 S HA -0.175 4.296 4.470 0.002 0.000 0.225 79 S C 1.884 176.655 174.600 0.285 0.000 1.030 79 S CA 1.194 59.464 58.200 0.115 0.000 0.999 79 S CB -0.396 62.842 63.200 0.063 0.000 0.844 79 S HN 0.460 nan 8.310 nan 0.000 0.459 80 H N 1.554 120.724 119.070 0.167 0.000 2.353 80 H HA 0.006 4.564 4.556 0.002 0.000 0.300 80 H C 1.949 177.396 175.328 0.197 0.000 1.090 80 H CA 1.616 57.809 56.048 0.240 0.000 1.327 80 H CB -0.783 29.082 29.762 0.171 0.000 1.383 80 H HN 0.444 nan 8.280 nan 0.000 0.508 81 D N -0.210 120.340 120.400 0.251 0.000 2.144 81 D HA -0.135 4.506 4.640 0.002 0.000 0.199 81 D C 2.109 178.487 176.300 0.129 0.000 0.984 81 D CA 1.010 55.096 54.000 0.144 0.000 0.834 81 D CB -0.373 40.483 40.800 0.094 0.000 0.955 81 D HN 0.349 nan 8.370 nan 0.000 0.465 82 N N -0.008 118.787 118.700 0.158 0.000 2.080 82 N HA -0.137 4.604 4.740 0.002 0.000 0.189 82 N C 1.718 177.352 175.510 0.207 0.000 1.036 82 N CA 0.830 53.964 53.050 0.140 0.000 0.846 82 N CB -0.476 38.084 38.487 0.122 0.000 1.015 82 N HN 0.164 nan 8.380 nan 0.000 0.423 83 F N 0.147 120.150 119.950 0.088 0.000 2.091 83 F HA -0.312 4.207 4.527 -0.014 0.000 0.299 83 F C 2.662 178.459 175.800 -0.005 0.000 1.103 83 F CA 1.140 59.197 58.000 0.095 0.000 1.228 83 F CB -0.380 38.749 39.000 0.214 0.000 0.984 83 F HN 0.311 nan 8.300 nan 0.000 0.477 84 C N 0.827 120.163 119.300 0.060 0.000 2.432 84 C HA -0.101 4.361 4.460 0.002 0.000 0.277 84 C C 3.034 177.911 174.990 -0.189 0.000 1.249 84 C CA 1.440 60.360 59.018 -0.164 0.000 1.725 84 C CB -1.627 26.085 27.740 -0.046 0.000 2.028 84 C HN 0.576 nan 8.230 nan 0.000 0.477 85 A N -0.091 122.690 122.820 -0.066 0.000 2.019 85 A HA -0.133 4.189 4.320 0.002 0.000 0.219 85 A C 2.219 179.751 177.584 -0.088 0.000 1.164 85 A CA 1.759 53.757 52.037 -0.065 0.000 0.644 85 A CB -0.463 18.529 19.000 -0.013 0.000 0.805 85 A HN 0.807 nan 8.150 nan 0.000 0.449 86 K N -1.442 118.911 120.400 -0.077 0.000 2.242 86 K HA 0.040 4.361 4.320 0.002 0.000 0.200 86 K C 1.737 178.227 176.600 -0.184 0.000 1.050 86 K CA 0.796 57.040 56.287 -0.072 0.000 0.981 86 K CB 0.099 32.618 32.500 0.033 0.000 0.795 86 K HN 0.312 nan 8.250 nan 0.000 0.477 87 Q N -0.650 118.909 119.800 -0.402 0.000 2.378 87 Q HA 0.112 4.453 4.340 0.002 0.000 0.229 87 Q C 0.555 176.090 176.000 -0.776 0.000 0.882 87 Q CA 0.645 56.044 55.803 -0.672 0.000 0.936 87 Q CB 1.087 29.119 28.738 -1.177 0.000 1.092 87 Q HN 0.410 nan 8.270 nan 0.000 0.535 88 G N 2.157 110.528 108.800 -0.716 0.000 2.351 88 G HA2 -0.257 3.705 3.960 0.002 0.000 0.297 88 G HA3 -0.257 3.705 3.960 0.002 0.000 0.297 88 G C -0.418 174.165 174.900 -0.528 0.000 1.054 88 G CA -0.129 44.671 45.100 -0.499 0.000 1.123 88 G HN 0.206 nan 8.290 nan 0.000 0.512 89 F N -0.305 119.375 119.950 -0.449 0.000 2.495 89 F HA 0.431 4.966 4.527 0.013 0.000 0.365 89 F C 1.407 176.828 175.800 -0.633 0.000 1.090 89 F CA -0.068 57.508 58.000 -0.706 0.000 1.235 89 F CB 1.307 39.589 39.000 -1.197 0.000 1.119 89 F HN 0.321 nan 8.300 nan 0.000 0.562 90 A N 5.257 127.927 122.820 -0.251 0.000 2.503 90 A HA 0.361 4.683 4.320 0.002 0.000 0.263 90 A C -0.573 177.047 177.584 0.060 0.000 1.360 90 A CA -0.066 51.938 52.037 -0.055 0.000 0.969 90 A CB -1.288 17.761 19.000 0.082 0.000 1.000 90 A HN 0.659 nan 8.150 nan 0.000 0.530 91 F N -4.283 115.691 119.950 0.041 0.000 2.741 91 F HA 0.745 5.274 4.527 0.003 0.000 0.313 91 F C -3.447 172.337 175.800 -0.027 0.000 1.153 91 F CA -3.148 54.845 58.000 -0.012 0.000 0.931 91 F CB 0.220 39.184 39.000 -0.059 0.000 1.335 91 F HN -0.205 nan 8.300 nan 0.000 0.460 92 P HA 0.491 nan 4.420 nan 0.000 0.277 92 P C -1.198 176.141 177.300 0.065 0.000 1.240 92 P CA -0.364 62.780 63.100 0.074 0.000 0.798 92 P CB 1.034 32.775 31.700 0.068 0.000 0.979 93 L N 1.753 122.961 121.223 -0.025 0.000 2.305 93 L HA 0.393 4.735 4.340 0.002 0.000 0.284 93 L C -0.406 176.474 176.870 0.017 0.000 1.013 93 L CA -1.136 53.629 54.840 -0.125 0.000 0.819 93 L CB 1.793 43.624 42.059 -0.379 0.000 1.227 93 L HN 0.063 nan 8.230 nan 0.000 0.417 94 V N 2.144 122.055 119.914 -0.005 0.000 2.461 94 V HA 0.122 4.244 4.120 0.002 0.000 0.275 94 V C 0.572 176.807 176.094 0.234 0.000 1.047 94 V CA -0.160 62.179 62.300 0.065 0.000 0.955 94 V CB 1.571 33.348 31.823 -0.076 0.000 0.988 94 V HN 0.794 nan 8.190 nan 0.000 0.471 95 S N 3.044 118.839 115.700 0.158 0.000 2.415 95 S HA 0.192 4.663 4.470 0.002 0.000 0.313 95 S C -0.040 174.549 174.600 -0.017 0.000 1.067 95 S CA -0.617 57.564 58.200 -0.031 0.000 1.099 95 S CB 0.025 63.131 63.200 -0.156 0.000 0.991 95 S HN 0.824 nan 8.310 nan 0.000 0.491 96 D N 3.863 124.260 120.400 -0.004 0.000 2.943 96 D HA 0.368 5.009 4.640 0.002 0.000 0.249 96 D C 1.447 177.744 176.300 -0.004 0.000 1.231 96 D CA -0.034 53.975 54.000 0.014 0.000 0.979 96 D CB -0.187 40.648 40.800 0.058 0.000 1.053 96 D HN 0.686 nan 8.370 nan 0.000 0.504 97 G N 1.273 110.057 108.800 -0.027 0.000 2.469 97 G HA2 -0.292 3.669 3.960 0.002 0.000 0.219 97 G HA3 -0.292 3.669 3.960 0.002 0.000 0.219 97 G C 1.209 176.102 174.900 -0.013 0.000 1.150 97 G CA 1.071 46.153 45.100 -0.031 0.000 0.763 97 G HN 0.517 nan 8.290 nan 0.000 0.561 98 D N -0.280 120.119 120.400 -0.002 0.000 2.328 98 D HA 0.059 4.700 4.640 0.002 0.000 0.226 98 D C 0.839 177.146 176.300 0.012 0.000 1.066 98 D CA 0.236 54.238 54.000 0.003 0.000 0.861 98 D CB -0.417 40.386 40.800 0.005 0.000 0.912 98 D HN 0.495 nan 8.370 nan 0.000 0.521 99 E N -1.612 118.600 120.200 0.019 0.000 3.170 99 E HA -0.316 4.036 4.350 0.002 0.000 0.284 99 E C 1.165 177.791 176.600 0.042 0.000 0.967 99 E CA 0.446 56.864 56.400 0.031 0.000 0.919 99 E CB -1.377 28.331 29.700 0.015 0.000 1.469 99 E HN 0.473 nan 8.360 nan 0.000 0.444 100 A N 0.482 123.329 122.820 0.046 0.000 1.883 100 A HA -0.159 4.163 4.320 0.002 0.000 0.217 100 A C 2.025 179.662 177.584 0.088 0.000 1.186 100 A CA 1.757 53.824 52.037 0.051 0.000 0.624 100 A CB -0.276 18.751 19.000 0.045 0.000 0.822 100 A HN 0.256 nan 8.150 nan 0.000 0.444 101 L N -0.482 120.823 121.223 0.137 0.000 2.093 101 L HA -0.121 4.221 4.340 0.002 0.000 0.208 101 L C 2.507 179.555 176.870 0.297 0.000 1.085 101 L CA 1.913 56.904 54.840 0.251 0.000 0.755 101 L CB -0.681 41.530 42.059 0.254 0.000 0.904 101 L HN 0.485 nan 8.230 nan 0.000 0.435 102 C N -0.419 118.996 119.300 0.192 0.000 2.413 102 C HA -0.145 4.316 4.460 0.002 0.000 0.276 102 C C 2.811 177.767 174.990 -0.055 0.000 1.248 102 C CA 0.863 59.868 59.018 -0.021 0.000 1.742 102 C CB -1.041 26.697 27.740 -0.003 0.000 2.017 102 C HN 0.487 nan 8.230 nan 0.000 0.481 103 R N 0.789 121.290 120.500 0.001 0.000 2.092 103 R HA -0.062 4.279 4.340 0.002 0.000 0.231 103 R C 2.399 178.678 176.300 -0.035 0.000 1.119 103 R CA 1.383 57.471 56.100 -0.019 0.000 0.970 103 R CB -0.463 29.832 30.300 -0.008 0.000 0.864 103 R HN 0.554 nan 8.270 nan 0.000 0.440 104 A N 0.604 123.420 122.820 -0.007 0.000 1.908 104 A HA -0.149 4.173 4.320 0.002 0.000 0.218 104 A C 1.585 179.009 177.584 -0.267 0.000 1.181 104 A CA 1.291 53.269 52.037 -0.099 0.000 0.627 104 A CB -0.462 18.512 19.000 -0.042 0.000 0.818 104 A HN 0.238 nan 8.150 nan 0.000 0.445 105 F N -0.786 119.018 119.950 -0.243 0.000 2.797 105 F HA 0.165 4.695 4.527 0.005 0.000 0.302 105 F C 0.695 176.329 175.800 -0.277 0.000 1.130 105 F CA 0.383 58.133 58.000 -0.418 0.000 1.387 105 F CB -0.074 38.484 39.000 -0.738 0.000 1.107 105 F HN 0.328 nan 8.300 nan 0.000 0.577 106 D N 0.119 120.475 120.400 -0.072 0.000 2.723 106 D HA -0.171 4.471 4.640 0.002 0.000 0.236 106 D C 0.881 177.170 176.300 -0.018 0.000 1.138 106 D CA 0.928 54.905 54.000 -0.037 0.000 0.676 106 D CB -0.909 39.882 40.800 -0.017 0.000 1.069 106 D HN 0.258 nan 8.370 nan 0.000 0.430 107 V N -2.328 117.526 119.914 -0.100 0.000 3.621 107 V HA 0.303 4.425 4.120 0.002 0.000 0.285 107 V C 1.034 177.089 176.094 -0.065 0.000 1.346 107 V CA -0.323 61.915 62.300 -0.103 0.000 1.104 107 V CB 0.077 31.706 31.823 -0.323 0.000 0.913 107 V HN 0.229 nan 8.190 nan 0.000 0.432 108 I N 3.087 123.626 120.570 -0.052 0.000 2.352 108 I HA 0.527 4.698 4.170 0.002 0.000 0.290 108 I C 0.028 176.142 176.117 -0.004 0.000 1.036 108 I CA 0.309 61.596 61.300 -0.022 0.000 1.336 108 I CB 0.748 38.737 38.000 -0.018 0.000 1.407 108 I HN 0.294 nan 8.210 nan 0.000 0.497 109 K N 5.261 125.665 120.400 0.008 0.000 2.385 109 K HA 0.443 4.765 4.320 0.002 0.000 0.248 109 K C -0.497 176.114 176.600 0.019 0.000 0.955 109 K CA -0.780 55.516 56.287 0.015 0.000 0.816 109 K CB 2.512 35.024 32.500 0.021 0.000 1.250 109 K HN 0.501 nan 8.250 nan 0.000 0.434 110 E N 2.103 122.314 120.200 0.018 0.000 2.156 110 E HA 0.267 4.618 4.350 0.002 0.000 0.279 110 E C -1.127 175.487 176.600 0.023 0.000 0.965 110 E CA -0.410 56.003 56.400 0.021 0.000 0.789 110 E CB 0.886 30.596 29.700 0.017 0.000 1.098 110 E HN 0.311 nan 8.360 nan 0.000 0.397 111 K N 3.031 123.448 120.400 0.029 0.000 2.469 111 K HA 0.231 4.553 4.320 0.002 0.000 0.254 111 K C -0.922 175.694 176.600 0.027 0.000 0.939 111 K CA -1.107 55.195 56.287 0.026 0.000 0.812 111 K CB 1.468 33.985 32.500 0.028 0.000 1.301 111 K HN 0.379 nan 8.250 nan 0.000 0.433 112 N N 2.887 121.596 118.700 0.015 0.000 2.405 112 N HA 0.175 4.916 4.740 0.002 0.000 0.260 112 N C -1.045 174.464 175.510 -0.001 0.000 1.152 112 N CA 0.336 53.393 53.050 0.012 0.000 0.948 112 N CB 0.332 38.821 38.487 0.002 0.000 1.111 112 N HN 0.548 nan 8.380 nan 0.000 0.485 113 M N 3.555 123.167 119.600 0.020 0.000 2.520 113 M HA 0.200 4.682 4.480 0.002 0.000 0.280 113 M C -1.026 175.314 176.300 0.066 0.000 1.232 113 M CA -0.627 54.659 55.300 -0.023 0.000 0.892 113 M CB 1.175 33.796 32.600 0.035 0.000 1.728 113 M HN 0.644 nan 8.290 nan 0.000 0.475 114 Y N 1.962 122.267 120.300 0.009 0.000 3.305 114 Y HA -0.209 4.341 4.550 0.000 0.000 0.212 114 Y C 1.068 176.972 175.900 0.006 0.000 1.248 114 Y CA 1.560 59.664 58.100 0.008 0.000 1.359 114 Y CB -2.103 36.362 38.460 0.008 0.000 1.407 114 Y HN 1.140 nan 8.280 nan 0.000 0.572 115 G N -0.531 108.308 108.800 0.066 0.000 2.155 115 G HA2 -0.339 3.622 3.960 0.002 0.000 0.257 115 G HA3 -0.339 3.622 3.960 0.002 0.000 0.257 115 G C 0.277 175.209 174.900 0.053 0.000 0.983 115 G CA 0.987 46.118 45.100 0.052 0.000 0.676 115 G HN 0.833 nan 8.290 nan 0.000 0.528 116 K N -2.031 118.409 120.400 0.066 0.000 2.395 116 K HA 0.625 4.946 4.320 0.002 0.000 0.272 116 K C -0.888 175.744 176.600 0.053 0.000 0.984 116 K CA -1.150 55.170 56.287 0.054 0.000 0.816 116 K CB 0.693 33.227 32.500 0.057 0.000 1.504 116 K HN 0.096 nan 8.250 nan 0.000 0.375 117 Q N 1.000 120.827 119.800 0.044 0.000 2.278 117 Q HA 0.475 4.816 4.340 0.002 0.000 0.257 117 Q C -1.102 174.927 176.000 0.048 0.000 0.928 117 Q CA -1.003 54.824 55.803 0.040 0.000 0.932 117 Q CB 2.117 30.871 28.738 0.027 0.000 1.221 117 Q HN 0.289 nan 8.270 nan 0.000 0.434 118 V N 4.103 124.051 119.914 0.057 0.000 2.540 118 V HA 0.401 4.522 4.120 0.002 0.000 0.302 118 V C -0.396 175.725 176.094 0.045 0.000 1.035 118 V CA -0.745 61.592 62.300 0.060 0.000 0.873 118 V CB 1.772 33.657 31.823 0.103 0.000 0.992 118 V HN 0.663 nan 8.190 nan 0.000 0.428 119 L N 4.251 125.494 121.223 0.032 0.000 2.289 119 L HA 0.908 5.249 4.340 0.002 0.000 0.285 119 L C 0.656 177.541 176.870 0.025 0.000 1.049 119 L CA 0.190 55.044 54.840 0.024 0.000 0.804 119 L CB 1.497 43.564 42.059 0.014 0.000 1.195 119 L HN 0.868 nan 8.230 nan 0.000 0.428 120 G N 3.114 111.929 108.800 0.025 0.000 2.495 120 G HA2 0.400 4.362 3.960 0.002 0.000 0.294 120 G HA3 0.400 4.362 3.960 0.002 0.000 0.294 120 G C -1.291 173.623 174.900 0.024 0.000 1.397 120 G CA -0.823 44.293 45.100 0.027 0.000 0.790 120 G HN 0.359 nan 8.290 nan 0.000 0.486 121 I N 0.974 121.560 120.570 0.027 0.000 2.533 121 I HA 0.156 4.327 4.170 0.002 0.000 0.284 121 I C 0.595 176.744 176.117 0.053 0.000 1.109 121 I CA 0.095 61.413 61.300 0.030 0.000 1.412 121 I CB 1.262 39.290 38.000 0.046 0.000 1.396 121 I HN 0.553 nan 8.210 nan 0.000 0.543 122 E N 7.610 127.836 120.200 0.044 0.000 2.167 122 E HA 0.160 4.512 4.350 0.002 0.000 0.284 122 E C -0.008 176.645 176.600 0.088 0.000 1.016 122 E CA -0.841 55.594 56.400 0.059 0.000 0.817 122 E CB 0.774 30.502 29.700 0.046 0.000 1.080 122 E HN 0.411 nan 8.360 nan 0.000 0.397 123 R N 2.951 123.514 120.500 0.106 0.000 2.488 123 R HA 0.015 4.357 4.340 0.002 0.000 0.317 123 R C -1.055 175.311 176.300 0.110 0.000 0.941 123 R CA 0.769 56.953 56.100 0.140 0.000 1.076 123 R CB 0.169 30.530 30.300 0.102 0.000 0.917 123 R HN 0.488 nan 8.270 nan 0.000 0.407 124 S N 1.821 117.635 115.700 0.190 0.000 2.579 124 S HA 0.487 4.959 4.470 0.002 0.000 0.272 124 S C -1.235 173.493 174.600 0.214 0.000 1.141 124 S CA -0.804 57.471 58.200 0.125 0.000 0.843 124 S CB 2.496 65.771 63.200 0.125 0.000 1.122 124 S HN 0.584 nan 8.310 nan 0.000 0.468 125 T N 1.800 116.347 114.554 -0.012 0.000 2.909 125 T HA 0.742 5.093 4.350 0.002 0.000 0.299 125 T C -1.647 172.950 174.700 -0.171 0.000 1.073 125 T CA -0.432 61.746 62.100 0.129 0.000 0.999 125 T CB 0.707 69.770 68.868 0.324 0.000 1.098 125 T HN 0.402 nan 8.240 nan 0.000 0.477 126 F N 1.489 121.699 119.950 0.433 0.000 2.578 126 F HA 0.683 5.212 4.527 0.002 0.000 0.311 126 F C -0.748 175.286 175.800 0.391 0.000 1.094 126 F CA -1.122 57.147 58.000 0.449 0.000 0.923 126 F CB 1.623 40.850 39.000 0.380 0.000 1.230 126 F HN 0.292 nan 8.300 nan 0.000 0.450 127 L N 4.299 125.888 121.223 0.610 0.000 2.298 127 L HA 0.720 5.062 4.340 0.002 0.000 0.284 127 L C -1.556 175.583 176.870 0.447 0.000 1.013 127 L CA -0.462 54.688 54.840 0.516 0.000 0.824 127 L CB 0.847 43.252 42.059 0.577 0.000 1.221 127 L HN 0.484 nan 8.230 nan 0.000 0.418 128 L N 4.053 125.509 121.223 0.389 0.000 2.329 128 L HA 0.641 4.982 4.340 0.002 0.000 0.279 128 L C 0.484 177.392 176.870 0.063 0.000 1.014 128 L CA -0.144 54.834 54.840 0.230 0.000 0.814 128 L CB 1.976 44.140 42.059 0.175 0.000 1.257 128 L HN 0.736 nan 8.230 nan 0.000 0.424 129 S N 1.787 117.315 115.700 -0.286 0.000 2.624 129 S HA 0.397 4.868 4.470 0.002 0.000 0.263 129 S C -1.945 172.255 174.600 -0.667 0.000 1.287 129 S CA -0.944 56.640 58.200 -1.027 0.000 0.990 129 S CB 0.696 63.430 63.200 -0.777 0.000 0.950 129 S HN 0.490 nan 8.310 nan 0.000 0.561 130 P HA -0.018 nan 4.420 nan 0.000 0.221 130 P C 0.503 177.660 177.300 -0.239 0.000 1.145 130 P CA 1.036 63.891 63.100 -0.408 0.000 0.795 130 P CB -0.035 31.433 31.700 -0.387 0.000 0.775 131 E N -1.663 118.393 120.200 -0.240 0.000 2.489 131 E HA 0.228 4.579 4.350 0.002 0.000 0.193 131 E C 1.366 177.927 176.600 -0.066 0.000 1.057 131 E CA 0.586 56.911 56.400 -0.124 0.000 0.866 131 E CB -0.755 28.879 29.700 -0.112 0.000 0.916 131 E HN 0.115 nan 8.360 nan 0.000 0.500 132 G N 0.747 109.502 108.800 -0.074 0.000 2.132 132 G HA2 -0.316 3.645 3.960 0.002 0.000 0.234 132 G HA3 -0.316 3.645 3.960 0.002 0.000 0.234 132 G C -0.025 174.880 174.900 0.008 0.000 0.989 132 G CA -0.144 44.959 45.100 0.005 0.000 0.676 132 G HN 0.270 nan 8.290 nan 0.000 0.522 133 Q N -0.412 119.367 119.800 -0.034 0.000 2.230 133 Q HA 0.539 4.880 4.340 0.002 0.000 0.253 133 Q C 0.218 176.241 176.000 0.038 0.000 0.919 133 Q CA -0.747 55.052 55.803 -0.008 0.000 0.908 133 Q CB 2.388 31.110 28.738 -0.028 0.000 1.245 133 Q HN 0.139 nan 8.270 nan 0.000 0.437 134 V N 3.730 123.688 119.914 0.073 0.000 2.405 134 V HA -0.020 4.101 4.120 0.002 0.000 0.264 134 V C 0.910 177.073 176.094 0.115 0.000 1.048 134 V CA 0.229 62.624 62.300 0.159 0.000 0.966 134 V CB 0.816 32.748 31.823 0.183 0.000 1.015 134 V HN 0.725 nan 8.190 nan 0.000 0.477 135 V N 3.903 123.890 119.914 0.121 0.000 2.725 135 V HA 0.085 4.206 4.120 0.002 0.000 0.247 135 V C 0.619 176.678 176.094 -0.058 0.000 1.058 135 V CA 1.042 63.344 62.300 0.003 0.000 1.080 135 V CB -0.010 31.802 31.823 -0.018 0.000 0.713 135 V HN 0.921 nan 8.190 nan 0.000 0.465 136 Q N -1.277 118.535 119.800 0.020 0.000 2.391 136 Q HA 0.675 5.016 4.340 0.002 0.000 0.279 136 Q C -1.577 174.334 176.000 -0.149 0.000 1.028 136 Q CA -0.188 55.519 55.803 -0.160 0.000 0.836 136 Q CB 2.479 31.036 28.738 -0.301 0.000 1.414 136 Q HN 0.306 nan 8.270 nan 0.000 0.397 137 A N 2.494 125.096 122.820 -0.363 0.000 2.454 137 A HA 0.857 5.179 4.320 0.002 0.000 0.302 137 A C -1.976 175.341 177.584 -0.446 0.000 1.079 137 A CA -0.498 51.392 52.037 -0.245 0.000 0.731 137 A CB 1.508 20.541 19.000 0.055 0.000 1.299 137 A HN 0.631 nan 8.150 nan 0.000 0.413 138 W N 1.499 122.665 121.300 -0.223 0.000 2.900 138 W HA 0.513 5.178 4.660 0.007 0.000 0.336 138 W C -0.346 176.071 176.519 -0.170 0.000 1.064 138 W CA -0.447 56.844 57.345 -0.090 0.000 1.237 138 W CB 1.987 31.493 29.460 0.077 0.000 1.391 138 W HN 0.748 nan 8.180 nan 0.000 0.468 139 R N 1.420 121.981 120.500 0.102 0.000 2.892 139 R HA 0.378 4.719 4.340 0.002 0.000 0.265 139 R C 0.086 176.423 176.300 0.061 0.000 1.025 139 R CA -1.139 54.998 56.100 0.062 0.000 0.982 139 R CB 1.928 32.267 30.300 0.065 0.000 1.185 139 R HN 0.364 nan 8.270 nan 0.000 0.484 140 K N 0.017 120.445 120.400 0.046 0.000 3.148 140 K HA -0.151 4.171 4.320 0.002 0.000 0.267 140 K C -0.475 176.134 176.600 0.014 0.000 0.996 140 K CA 0.196 56.504 56.287 0.034 0.000 0.737 140 K CB -1.569 30.953 32.500 0.037 0.000 1.308 140 K HN 0.268 nan 8.250 nan 0.000 0.470 141 V N 1.460 121.359 119.914 -0.024 0.000 2.599 141 V HA -0.062 4.059 4.120 0.002 0.000 0.300 141 V C 0.967 176.995 176.094 -0.111 0.000 1.034 141 V CA 0.547 62.764 62.300 -0.139 0.000 1.115 141 V CB 0.710 32.311 31.823 -0.371 0.000 0.934 141 V HN 0.172 nan 8.190 nan 0.000 0.485 142 K N 3.880 124.221 120.400 -0.099 0.000 2.240 142 K HA 0.347 4.668 4.320 0.002 0.000 0.271 142 K C 0.739 177.295 176.600 -0.073 0.000 1.018 142 K CA -0.596 55.662 56.287 -0.048 0.000 0.874 142 K CB 1.848 34.344 32.500 -0.007 0.000 1.098 142 K HN 0.431 nan 8.250 nan 0.000 0.458 143 V N 2.304 122.188 119.914 -0.049 0.000 2.287 143 V HA -0.222 3.899 4.120 0.002 0.000 0.248 143 V C 1.052 177.131 176.094 -0.025 0.000 1.053 143 V CA 1.609 63.886 62.300 -0.038 0.000 1.027 143 V CB -0.521 31.295 31.823 -0.012 0.000 0.646 143 V HN 0.897 nan 8.190 nan 0.000 0.447 144 A N 0.414 123.222 122.820 -0.020 0.000 2.553 144 A HA 0.386 4.708 4.320 0.002 0.000 0.258 144 A C 1.610 179.178 177.584 -0.028 0.000 1.069 144 A CA 0.750 52.772 52.037 -0.025 0.000 0.767 144 A CB -0.987 18.005 19.000 -0.014 0.000 0.997 144 A HN 1.553 nan 8.150 nan 0.000 0.512 145 G N 1.272 110.035 108.800 -0.060 0.000 2.168 145 G HA2 -0.347 3.615 3.960 0.002 0.000 0.263 145 G HA3 -0.347 3.615 3.960 0.002 0.000 0.263 145 G C 0.947 175.784 174.900 -0.105 0.000 0.977 145 G CA 1.037 46.089 45.100 -0.080 0.000 0.659 145 G HN 1.158 nan 8.290 nan 0.000 0.533 146 H N 0.317 119.249 119.070 -0.231 0.000 2.299 146 H HA 0.047 4.603 4.556 0.001 0.000 0.302 146 H C 2.885 177.936 175.328 -0.462 0.000 1.078 146 H CA 1.947 57.804 56.048 -0.319 0.000 1.323 146 H CB -0.105 29.476 29.762 -0.301 0.000 1.381 146 H HN 0.589 nan 8.280 nan 0.000 0.498 147 A N 1.080 123.448 122.820 -0.753 0.000 1.940 147 A HA -0.205 4.116 4.320 0.002 0.000 0.219 147 A C 2.080 179.337 177.584 -0.544 0.000 1.176 147 A CA 1.922 53.319 52.037 -1.066 0.000 0.631 147 A CB -0.453 17.737 19.000 -1.350 0.000 0.814 147 A HN 0.505 nan 8.150 nan 0.000 0.446 148 D N 0.026 120.196 120.400 -0.383 0.000 2.123 148 D HA -0.088 4.553 4.640 0.002 0.000 0.196 148 D C 2.235 178.403 176.300 -0.220 0.000 0.992 148 D CA 1.624 55.473 54.000 -0.252 0.000 0.833 148 D CB -0.436 40.256 40.800 -0.179 0.000 0.954 148 D HN 0.441 nan 8.370 nan 0.000 0.455 149 A N 0.459 123.137 122.820 -0.237 0.000 1.930 149 A HA -0.104 4.217 4.320 0.002 0.000 0.217 149 A C 2.519 180.021 177.584 -0.137 0.000 1.175 149 A CA 1.018 52.977 52.037 -0.130 0.000 0.627 149 A CB -0.562 18.402 19.000 -0.059 0.000 0.815 149 A HN 0.149 nan 8.150 nan 0.000 0.443 150 V N -0.319 119.335 119.914 -0.433 0.000 2.358 150 V HA -0.199 3.922 4.120 0.002 0.000 0.246 150 V C 2.464 178.575 176.094 0.029 0.000 1.047 150 V CA 1.817 63.902 62.300 -0.359 0.000 1.035 150 V CB -0.729 30.774 31.823 -0.533 0.000 0.658 150 V HN 0.592 nan 8.190 nan 0.000 0.452 151 L N 1.048 122.242 121.223 -0.048 0.000 2.046 151 L HA -0.066 4.275 4.340 0.002 0.000 0.208 151 L C 2.435 179.183 176.870 -0.202 0.000 1.077 151 L CA 2.346 57.000 54.840 -0.310 0.000 0.747 151 L CB -0.942 40.749 42.059 -0.613 0.000 0.896 151 L HN 0.213 nan 8.230 nan 0.000 0.432 152 A N -0.476 122.269 122.820 -0.126 0.000 1.902 152 A HA -0.097 4.225 4.320 0.002 0.000 0.217 152 A C 2.452 180.021 177.584 -0.024 0.000 1.181 152 A CA 1.806 53.794 52.037 -0.081 0.000 0.623 152 A CB -1.143 17.828 19.000 -0.049 0.000 0.818 152 A HN 0.581 nan 8.150 nan 0.000 0.443 153 A N -0.404 122.473 122.820 0.096 0.000 1.898 153 A HA -0.001 4.320 4.320 0.002 0.000 0.216 153 A C 2.128 179.796 177.584 0.140 0.000 1.181 153 A CA 1.687 53.841 52.037 0.195 0.000 0.620 153 A CB -0.654 18.660 19.000 0.523 0.000 0.819 153 A HN 0.771 nan 8.150 nan 0.000 0.442 154 L N 0.097 121.354 121.223 0.056 0.000 2.012 154 L HA -0.181 4.160 4.340 0.002 0.000 0.210 154 L C 2.155 178.851 176.870 -0.289 0.000 1.073 154 L CA 2.442 57.163 54.840 -0.197 0.000 0.748 154 L CB -0.599 41.354 42.059 -0.177 0.000 0.891 154 L HN 0.351 nan 8.230 nan 0.000 0.431 155 K N -0.504 119.772 120.400 -0.207 0.000 2.147 155 K HA -0.084 4.237 4.320 0.002 0.000 0.205 155 K C 2.024 178.539 176.600 -0.142 0.000 1.049 155 K CA 1.187 57.366 56.287 -0.180 0.000 0.936 155 K CB -0.345 32.060 32.500 -0.158 0.000 0.722 155 K HN 0.529 nan 8.250 nan 0.000 0.446 156 A N 0.634 123.364 122.820 -0.149 0.000 1.968 156 A HA -0.136 4.185 4.320 0.002 0.000 0.217 156 A C 1.510 178.970 177.584 -0.207 0.000 1.169 156 A CA 1.235 53.161 52.037 -0.185 0.000 0.638 156 A CB -0.493 18.361 19.000 -0.244 0.000 0.812 156 A HN 0.319 nan 8.150 nan 0.000 0.446 157 H N -1.063 117.963 119.070 -0.072 0.000 2.512 157 H HA 0.418 4.975 4.556 0.002 0.000 0.279 157 H C 1.704 177.061 175.328 0.049 0.000 0.999 157 H CA 0.415 56.467 56.048 0.006 0.000 1.283 157 H CB 0.171 29.957 29.762 0.040 0.000 1.421 157 H HN 0.584 nan 8.280 nan 0.000 0.554 158 A N 0.909 123.732 122.820 0.005 0.000 3.623 158 A HA 0.261 4.583 4.320 0.002 0.000 0.157 158 A C 0.430 178.055 177.584 0.068 0.000 1.850 158 A CA -0.542 51.540 52.037 0.076 0.000 1.186 158 A CB 0.174 19.103 19.000 -0.119 0.000 1.824 158 A HN 0.175 nan 8.150 nan 0.000 0.710 159 K N 0.000 120.430 120.400 0.051 0.000 2.780 159 K HA 0.000 4.321 4.320 0.002 0.000 0.191 159 K CA 0.000 56.310 56.287 0.039 0.000 0.838 159 K CB 0.000 32.517 32.500 0.028 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543