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 1bss_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YXXXXXXDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KATYTNXXXX DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRX XXXXXSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.403 174.600 -0.329 0.000 1.055 2 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 2 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 3 L N 1.161 122.038 121.223 -0.576 0.000 1.989 3 L HA -0.053 4.298 4.340 0.020 0.000 0.211 3 L C 2.878 179.620 176.870 -0.212 0.000 1.071 3 L CA 2.020 56.487 54.840 -0.621 0.000 0.749 3 L CB -0.412 41.404 42.059 -0.404 0.000 0.890 3 L HN 0.909 nan 8.230 nan 0.000 0.431 4 R N -0.353 120.059 120.500 -0.148 0.000 2.081 4 R HA -0.175 4.177 4.340 0.020 0.000 0.235 4 R C 2.419 178.552 176.300 -0.277 0.000 1.131 4 R CA 1.929 57.811 56.100 -0.364 0.000 0.960 4 R CB -0.206 29.845 30.300 -0.416 0.000 0.856 4 R HN 0.635 nan 8.270 nan 0.000 0.436 5 S N 0.381 115.986 115.700 -0.159 0.000 2.368 5 S HA -0.106 4.376 4.470 0.020 0.000 0.224 5 S C 1.458 176.021 174.600 -0.061 0.000 1.029 5 S CA 1.162 59.300 58.200 -0.103 0.000 0.988 5 S CB -0.269 62.900 63.200 -0.053 0.000 0.838 5 S HN 0.296 nan 8.310 nan 0.000 0.462 6 D N 1.762 122.154 120.400 -0.013 0.000 2.097 6 D HA -0.001 4.650 4.640 0.020 0.000 0.195 6 D C 1.983 178.286 176.300 0.005 0.000 0.989 6 D CA 0.800 54.828 54.000 0.046 0.000 0.827 6 D CB -0.535 40.381 40.800 0.193 0.000 0.966 6 D HN 0.280 nan 8.370 nan 0.000 0.456 7 L N 0.609 121.814 121.223 -0.030 0.000 1.990 7 L HA -0.218 4.133 4.340 0.020 0.000 0.213 7 L C 2.486 179.308 176.870 -0.080 0.000 1.072 7 L CA 1.084 55.891 54.840 -0.054 0.000 0.755 7 L CB -0.208 41.792 42.059 -0.098 0.000 0.889 7 L HN 0.042 nan 8.230 nan 0.000 0.432 8 I N -0.313 120.182 120.570 -0.126 0.000 2.286 8 I HA -0.327 3.855 4.170 0.020 0.000 0.248 8 I C 2.122 178.202 176.117 -0.061 0.000 1.115 8 I CA 1.090 62.320 61.300 -0.117 0.000 1.392 8 I CB -0.370 37.543 38.000 -0.145 0.000 1.065 8 I HN 0.377 nan 8.210 nan 0.000 0.418 9 N N 0.946 119.622 118.700 -0.041 0.000 2.142 9 N HA -0.116 4.635 4.740 0.020 0.000 0.186 9 N C 1.877 177.387 175.510 0.001 0.000 1.023 9 N CA 1.612 54.653 53.050 -0.014 0.000 0.852 9 N CB -0.390 38.096 38.487 -0.002 0.000 0.998 9 N HN 0.348 nan 8.380 nan 0.000 0.424 10 A N 1.145 123.967 122.820 0.004 0.000 1.858 10 A HA -0.037 4.295 4.320 0.020 0.000 0.216 10 A C 1.943 179.548 177.584 0.036 0.000 1.190 10 A CA 0.906 52.956 52.037 0.022 0.000 0.617 10 A CB -0.901 18.111 19.000 0.021 0.000 0.827 10 A HN 0.281 nan 8.150 nan 0.000 0.443 11 L N -1.311 119.922 121.223 0.016 0.000 2.784 11 L HA 0.079 4.431 4.340 0.020 0.000 0.247 11 L C 0.810 177.689 176.870 0.016 0.000 1.162 11 L CA 0.969 55.823 54.840 0.023 0.000 0.881 11 L CB -1.862 40.166 42.059 -0.052 0.000 1.032 11 L HN 0.644 nan 8.230 nan 0.000 0.446 20 V N 1.468 121.411 119.914 0.048 0.000 2.583 20 V HA 0.130 4.262 4.120 0.020 0.000 0.287 20 V C 1.124 177.192 176.094 -0.043 0.000 1.051 20 V CA -0.291 62.034 62.300 0.041 0.000 1.010 20 V CB 1.297 33.150 31.823 0.051 0.000 0.988 20 V HN 0.947 nan 8.190 nan 0.000 0.478 21 C N 3.992 123.270 119.300 -0.038 0.000 2.527 21 C HA 0.603 5.074 4.460 0.020 0.000 0.280 21 C C 1.101 176.059 174.990 -0.053 0.000 1.353 21 C CA 0.388 59.357 59.018 -0.082 0.000 1.749 21 C CB -0.888 26.798 27.740 -0.090 0.000 2.088 21 C HN 1.132 nan 8.230 nan 0.000 0.508 22 G N 0.383 109.177 108.800 -0.009 0.000 2.359 22 G HA2 0.273 4.245 3.960 0.020 0.000 0.293 22 G HA3 0.273 4.245 3.960 0.020 0.000 0.293 22 G C -1.103 173.824 174.900 0.046 0.000 1.300 22 G CA -0.412 44.703 45.100 0.025 0.000 0.888 22 G HN 0.526 nan 8.290 nan 0.000 0.541 23 I N -0.964 119.653 120.570 0.078 0.000 2.474 23 I HA 0.789 4.971 4.170 0.020 0.000 0.287 23 I C 0.066 176.266 176.117 0.138 0.000 1.048 23 I CA -0.758 60.586 61.300 0.073 0.000 1.383 23 I CB 1.348 39.365 38.000 0.028 0.000 1.412 23 I HN 0.623 nan 8.210 nan 0.000 0.531 24 I N 5.715 126.344 120.570 0.097 0.000 2.441 24 I HA 0.453 4.634 4.170 0.020 0.000 0.295 24 I C 0.231 176.412 176.117 0.107 0.000 0.994 24 I CA -0.330 61.038 61.300 0.114 0.000 1.144 24 I CB 1.736 39.774 38.000 0.063 0.000 1.314 24 I HN 0.958 nan 8.210 nan 0.000 0.445 25 S N 5.344 121.132 115.700 0.148 0.000 2.654 25 S HA 0.511 4.993 4.470 0.020 0.000 0.283 25 S C 1.013 175.656 174.600 0.071 0.000 1.180 25 S CA -0.154 58.115 58.200 0.114 0.000 1.021 25 S CB 1.794 65.108 63.200 0.190 0.000 1.018 25 S HN 0.815 nan 8.310 nan 0.000 0.532 26 A N 0.679 123.527 122.820 0.046 0.000 2.234 26 A HA 0.135 4.467 4.320 0.020 0.000 0.216 26 A C 1.875 179.478 177.584 0.031 0.000 1.167 26 A CA 1.639 53.694 52.037 0.031 0.000 0.698 26 A CB -1.510 17.502 19.000 0.020 0.000 0.779 26 A HN 1.235 nan 8.150 nan 0.000 0.475 27 E N -1.505 118.721 120.200 0.042 0.000 2.444 27 E HA 0.380 4.742 4.350 0.020 0.000 0.191 27 E C 1.510 178.127 176.600 0.028 0.000 1.041 27 E CA 0.843 57.262 56.400 0.033 0.000 0.883 27 E CB -1.256 28.466 29.700 0.037 0.000 1.024 27 E HN 1.819 nan 8.360 nan 0.000 0.470 28 G N -1.297 107.523 108.800 0.034 0.000 2.205 28 G HA2 -0.084 3.888 3.960 0.020 0.000 0.261 28 G HA3 -0.084 3.888 3.960 0.020 0.000 0.261 28 G C 0.904 175.821 174.900 0.029 0.000 0.980 28 G CA 1.100 46.217 45.100 0.028 0.000 0.632 28 G HN 1.432 nan 8.290 nan 0.000 0.533 29 K N 0.118 120.535 120.400 0.028 0.000 2.237 29 K HA 0.783 5.115 4.320 0.020 0.000 0.270 29 K C 0.065 176.677 176.600 0.020 0.000 1.015 29 K CA 0.310 56.587 56.287 -0.017 0.000 0.949 29 K CB 0.651 33.100 32.500 -0.086 0.000 0.976 29 K HN 0.737 nan 8.250 nan 0.000 0.472 30 I N 2.178 122.740 120.570 -0.012 0.000 2.418 30 I HA 0.310 4.491 4.170 0.020 0.000 0.287 30 I C -1.125 175.012 176.117 0.034 0.000 1.008 30 I CA -1.011 60.333 61.300 0.073 0.000 1.104 30 I CB 1.500 39.550 38.000 0.083 0.000 1.264 30 I HN 0.626 nan 8.210 nan 0.000 0.438 31 Y N 6.872 127.216 120.300 0.074 0.000 2.326 31 Y HA 0.401 4.965 4.550 0.024 0.000 0.337 31 Y C -2.232 173.706 175.900 0.064 0.000 1.023 31 Y CA -2.533 55.610 58.100 0.072 0.000 1.143 31 Y CB 0.639 39.120 38.460 0.034 0.000 1.183 31 Y HN 0.336 nan 8.280 nan 0.000 0.485 32 P HA 0.122 nan 4.420 nan 0.000 0.274 32 P C -0.273 177.082 177.300 0.092 0.000 1.237 32 P CA -0.367 62.800 63.100 0.112 0.000 0.793 32 P CB 0.785 32.563 31.700 0.131 0.000 0.977 33 L N 0.650 121.897 121.223 0.041 0.000 2.472 33 L HA 0.360 4.711 4.340 0.020 0.000 0.260 33 L C 1.373 178.262 176.870 0.032 0.000 1.209 33 L CA 0.189 55.046 54.840 0.028 0.000 0.817 33 L CB -0.085 41.982 42.059 0.013 0.000 1.106 33 L HN 0.493 nan 8.230 nan 0.000 0.479 34 G N -0.714 108.099 108.800 0.021 0.000 2.613 34 G HA2 0.329 4.300 3.960 0.020 0.000 0.303 34 G HA3 0.329 4.300 3.960 0.020 0.000 0.303 34 G C 0.631 175.540 174.900 0.015 0.000 1.312 34 G CA 0.094 45.207 45.100 0.021 0.000 1.036 34 G HN 0.675 nan 8.290 nan 0.000 0.513 35 S N -1.631 114.076 115.700 0.013 0.000 2.489 35 S HA 0.163 4.645 4.470 0.020 0.000 0.228 35 S C 1.084 175.684 174.600 -0.000 0.000 0.995 35 S CA 0.808 59.013 58.200 0.008 0.000 0.934 35 S CB -0.783 62.419 63.200 0.003 0.000 0.771 35 S HN 1.009 nan 8.310 nan 0.000 0.522 36 D N 1.313 121.714 120.400 0.001 0.000 2.533 36 D HA 0.457 5.109 4.640 0.020 0.000 0.236 36 D C 1.142 177.448 176.300 0.011 0.000 1.137 36 D CA 0.692 54.694 54.000 0.004 0.000 0.867 36 D CB -0.540 40.263 40.800 0.004 0.000 1.170 36 D HN 0.452 nan 8.370 nan 0.000 0.474 37 T N -0.502 114.074 114.554 0.036 0.000 3.085 37 T HA 0.274 4.636 4.350 0.020 0.000 0.263 37 T C 2.314 177.071 174.700 0.095 0.000 1.127 37 T CA 2.075 64.237 62.100 0.102 0.000 1.103 37 T CB -0.415 68.559 68.868 0.176 0.000 0.921 37 T HN 0.787 nan 8.240 nan 0.000 0.510 38 K N 1.334 121.766 120.400 0.053 0.000 2.002 38 K HA 0.096 4.427 4.320 0.020 0.000 0.209 38 K C 2.713 179.306 176.600 -0.012 0.000 1.048 38 K CA 1.833 58.141 56.287 0.034 0.000 0.930 38 K CB -1.736 30.777 32.500 0.023 0.000 0.714 38 K HN 0.885 nan 8.250 nan 0.000 0.438 39 V N -0.157 119.732 119.914 -0.042 0.000 2.370 39 V HA -0.298 3.834 4.120 0.020 0.000 0.252 39 V C 2.424 178.410 176.094 -0.180 0.000 1.068 39 V CA 2.339 64.585 62.300 -0.090 0.000 1.061 39 V CB -0.880 30.893 31.823 -0.084 0.000 0.656 39 V HN 0.471 nan 8.190 nan 0.000 0.455 40 L N 0.925 122.006 121.223 -0.236 0.000 2.056 40 L HA -0.021 4.331 4.340 0.020 0.000 0.207 40 L C 3.261 179.903 176.870 -0.380 0.000 1.078 40 L CA 1.737 56.282 54.840 -0.491 0.000 0.749 40 L CB -1.175 40.529 42.059 -0.591 0.000 0.901 40 L HN 0.518 nan 8.230 nan 0.000 0.433 41 S N 0.176 115.842 115.700 -0.056 0.000 2.365 41 S HA -0.285 4.197 4.470 0.020 0.000 0.225 41 S C 2.160 176.762 174.600 0.004 0.000 1.039 41 S CA 2.807 61.056 58.200 0.082 0.000 1.033 41 S CB -1.248 62.016 63.200 0.106 0.000 0.887 41 S HN 0.527 nan 8.310 nan 0.000 0.447 42 T N 1.186 115.702 114.554 -0.063 0.000 2.777 42 T HA 0.159 4.521 4.350 0.020 0.000 0.266 42 T C 1.867 176.496 174.700 -0.119 0.000 1.040 42 T CA 1.478 63.541 62.100 -0.062 0.000 1.141 42 T CB -0.375 nan 68.868 nan 0.000 0.868 42 T HN 0.278 nan 8.240 nan 0.000 0.444 43 I N 0.757 121.168 120.570 -0.264 0.000 2.194 43 I HA -0.117 4.065 4.170 0.020 0.000 0.246 43 I C 2.246 178.148 176.117 -0.359 0.000 1.093 43 I CA 1.252 62.341 61.300 -0.352 0.000 1.355 43 I CB -1.413 36.237 38.000 -0.584 0.000 1.046 43 I HN 0.216 nan 8.210 nan 0.000 0.413 44 F N 1.090 120.902 119.950 -0.230 0.000 2.216 44 F HA -0.163 4.375 4.527 0.017 0.000 0.300 44 F C 2.606 178.310 175.800 -0.161 0.000 1.085 44 F CA 1.225 58.977 58.000 -0.415 0.000 1.326 44 F CB -0.859 37.684 39.000 -0.762 0.000 1.027 44 F HN 0.218 nan 8.300 nan 0.000 0.497 45 E N 0.590 120.865 120.200 0.124 0.000 2.072 45 E HA -0.167 4.195 4.350 0.020 0.000 0.191 45 E C 2.228 178.966 176.600 0.231 0.000 0.985 45 E CA 0.956 57.495 56.400 0.232 0.000 0.801 45 E CB -0.199 29.595 29.700 0.157 0.000 0.750 45 E HN 0.357 nan 8.360 nan 0.000 0.452 46 L N -0.095 121.202 121.223 0.124 0.000 2.131 46 L HA -0.153 4.199 4.340 0.020 0.000 0.210 46 L C 2.280 179.203 176.870 0.087 0.000 1.092 46 L CA 0.818 55.712 54.840 0.090 0.000 0.759 46 L CB -0.363 41.713 42.059 0.028 0.000 0.903 46 L HN 0.222 nan 8.230 nan 0.000 0.435 47 F N 0.103 120.053 119.950 -0.001 0.000 2.335 47 F HA -0.092 4.444 4.527 0.015 0.000 0.296 47 F C 2.555 178.385 175.800 0.050 0.000 1.091 47 F CA 1.073 59.082 58.000 0.015 0.000 1.399 47 F CB 0.114 39.116 39.000 0.002 0.000 1.067 47 F HN -0.079 nan 8.300 nan 0.000 0.520 48 S N -0.184 115.683 115.700 0.278 0.000 2.414 48 S HA -0.065 4.417 4.470 0.020 0.000 0.227 48 S C 2.390 176.970 174.600 -0.033 0.000 1.022 48 S CA 0.830 59.138 58.200 0.179 0.000 0.958 48 S CB -0.582 62.748 63.200 0.217 0.000 0.797 48 S HN 0.448 nan 8.310 nan 0.000 0.493 49 R N 2.047 122.548 120.500 0.000 0.000 2.168 49 R HA -0.166 4.186 4.340 0.020 0.000 0.242 49 R C 0.093 176.339 176.300 -0.089 0.000 1.123 49 R CA 2.476 58.550 56.100 -0.044 0.000 0.928 49 R CB -2.966 27.419 30.300 0.142 0.000 0.873 49 R HN 0.417 nan 8.270 nan 0.000 0.434 50 P HA -0.096 nan 4.420 nan 0.000 0.215 50 P C 1.376 178.633 177.300 -0.072 0.000 1.157 50 P CA 1.383 64.437 63.100 -0.076 0.000 0.868 50 P CB -0.169 31.465 31.700 -0.110 0.000 0.788 51 I N -1.177 119.353 120.570 -0.066 0.000 2.142 51 I HA -0.236 3.946 4.170 0.020 0.000 0.240 51 I C 2.385 178.460 176.117 -0.070 0.000 1.078 51 I CA 1.469 62.745 61.300 -0.040 0.000 1.343 51 I CB -0.766 37.239 38.000 0.009 0.000 1.046 51 I HN -0.142 nan 8.210 nan 0.000 0.405 52 I N 0.754 121.234 120.570 -0.150 0.000 2.248 52 I HA -0.349 3.832 4.170 0.020 0.000 0.248 52 I C 2.204 178.242 176.117 -0.132 0.000 1.107 52 I CA 1.929 63.101 61.300 -0.215 0.000 1.373 52 I CB -0.608 37.054 38.000 -0.562 0.000 1.055 52 I HN 0.375 nan 8.210 nan 0.000 0.418 53 N N 0.609 119.242 118.700 -0.112 0.000 2.207 53 N HA -0.141 4.611 4.740 0.020 0.000 0.182 53 N C 2.087 177.587 175.510 -0.017 0.000 1.020 53 N CA 1.694 54.715 53.050 -0.047 0.000 0.858 53 N CB -0.062 38.407 38.487 -0.029 0.000 0.991 53 N HN 0.204 nan 8.380 nan 0.000 0.427 54 K N 0.626 121.013 120.400 -0.021 0.000 2.148 54 K HA -0.015 4.317 4.320 0.020 0.000 0.204 54 K C 1.682 178.285 176.600 0.005 0.000 1.050 54 K CA 1.123 57.403 56.287 -0.011 0.000 0.942 54 K CB -0.796 31.694 32.500 -0.017 0.000 0.724 54 K HN 0.159 nan 8.250 nan 0.000 0.446 55 I N 0.912 121.496 120.570 0.023 0.000 2.333 55 I HA -0.015 4.166 4.170 0.020 0.000 0.246 55 I C 2.901 179.110 176.117 0.154 0.000 1.106 55 I CA 1.264 62.615 61.300 0.084 0.000 1.411 55 I CB -1.254 36.798 38.000 0.086 0.000 1.082 55 I HN 0.374 nan 8.210 nan 0.000 0.420 56 A N 1.057 123.936 122.820 0.099 0.000 1.877 56 A HA -0.240 4.092 4.320 0.020 0.000 0.216 56 A C 2.495 180.188 177.584 0.181 0.000 1.186 56 A CA 2.589 54.712 52.037 0.144 0.000 0.620 56 A CB -1.136 17.911 19.000 0.078 0.000 0.822 56 A HN 0.453 nan 8.150 nan 0.000 0.443 57 E N -0.633 119.618 120.200 0.085 0.000 2.085 57 E HA -0.231 4.131 4.350 0.020 0.000 0.194 57 E C 2.244 178.862 176.600 0.029 0.000 0.994 57 E CA 2.926 59.355 56.400 0.048 0.000 0.801 57 E CB -1.402 28.305 29.700 0.013 0.000 0.743 57 E HN 0.905 nan 8.360 nan 0.000 0.453 58 K N 0.396 120.790 120.400 -0.010 0.000 2.152 58 K HA -0.163 4.169 4.320 0.020 0.000 0.206 58 K C 1.953 178.444 176.600 -0.182 0.000 1.048 58 K CA 1.649 57.863 56.287 -0.122 0.000 0.933 58 K CB -0.758 31.621 32.500 -0.201 0.000 0.721 58 K HN 0.768 nan 8.250 nan 0.000 0.447 59 H N -1.478 117.658 119.070 0.111 0.000 2.551 59 H HA 0.259 4.826 4.556 0.019 0.000 0.271 59 H C 1.362 176.796 175.328 0.177 0.000 0.984 59 H CA 0.489 56.645 56.048 0.180 0.000 1.164 59 H CB 0.535 30.455 29.762 0.263 0.000 1.437 59 H HN 0.615 nan 8.280 nan 0.000 0.550 60 G N 0.744 109.645 108.800 0.168 0.000 2.137 60 G HA2 -0.282 3.689 3.960 0.020 0.000 0.237 60 G HA3 -0.282 3.689 3.960 0.020 0.000 0.237 60 G C -0.490 174.369 174.900 -0.069 0.000 1.002 60 G CA -0.098 45.017 45.100 0.026 0.000 0.702 60 G HN 0.311 nan 8.290 nan 0.000 0.515 61 Y N -0.582 119.715 120.300 -0.004 0.000 2.403 61 Y HA 0.656 5.218 4.550 0.020 0.000 0.323 61 Y C 0.869 176.687 175.900 -0.136 0.000 1.226 61 Y CA -0.774 57.283 58.100 -0.073 0.000 1.235 61 Y CB 1.082 39.517 38.460 -0.042 0.000 1.248 61 Y HN 0.409 nan 8.280 nan 0.000 0.489 62 I N -0.175 120.301 120.570 -0.156 0.000 2.525 62 I HA 0.756 4.938 4.170 0.020 0.000 0.301 62 I C -1.175 174.821 176.117 -0.202 0.000 0.992 62 I CA -0.791 60.370 61.300 -0.232 0.000 1.162 62 I CB 1.354 39.101 38.000 -0.423 0.000 1.332 62 I HN 0.215 nan 8.210 nan 0.000 0.458 63 V N 4.378 124.249 119.914 -0.071 0.000 2.715 63 V HA 0.601 4.733 4.120 0.020 0.000 0.310 63 V C -0.211 175.933 176.094 0.082 0.000 1.054 63 V CA -0.571 61.752 62.300 0.038 0.000 0.928 63 V CB 1.494 33.379 31.823 0.103 0.000 1.007 63 V HN 0.857 nan 8.190 nan 0.000 0.437 64 E N 2.051 122.352 120.200 0.169 0.000 2.292 64 E HA 0.493 4.854 4.350 0.020 0.000 0.272 64 E C -1.269 175.412 176.600 0.136 0.000 0.881 64 E CA -0.657 55.848 56.400 0.175 0.000 0.754 64 E CB 2.953 32.820 29.700 0.279 0.000 1.201 64 E HN 0.723 nan 8.360 nan 0.000 0.425 65 E N 2.010 122.241 120.200 0.053 0.000 2.232 65 E HA 0.395 4.757 4.350 0.020 0.000 0.264 65 E C -2.414 174.154 176.600 -0.054 0.000 0.973 65 E CA -2.155 54.203 56.400 -0.070 0.000 0.849 65 E CB 1.175 30.796 29.700 -0.132 0.000 1.198 65 E HN 0.180 nan 8.360 nan 0.000 0.407 66 P HA 0.041 nan 4.420 nan 0.000 0.268 66 P C -0.059 177.194 177.300 -0.079 0.000 1.205 66 P CA 0.222 63.286 63.100 -0.060 0.000 0.771 66 P CB 0.686 32.360 31.700 -0.043 0.000 0.858 67 K N 0.652 120.999 120.400 -0.088 0.000 2.172 67 K HA 0.261 4.593 4.320 0.020 0.000 0.203 67 K C 1.392 177.916 176.600 -0.127 0.000 1.040 67 K CA 1.456 57.691 56.287 -0.087 0.000 0.974 67 K CB -1.307 31.151 32.500 -0.070 0.000 0.857 67 K HN 0.668 nan 8.250 nan 0.000 0.464 68 Q N 0.240 119.917 119.800 -0.206 0.000 2.306 68 Q HA 0.578 4.930 4.340 0.020 0.000 0.241 68 Q C 0.596 176.395 176.000 -0.334 0.000 0.948 68 Q CA 0.016 55.645 55.803 -0.291 0.000 0.886 68 Q CB -0.463 28.028 28.738 -0.411 0.000 1.227 68 Q HN 1.024 nan 8.270 nan 0.000 0.457 69 Q N 1.080 120.741 119.800 -0.232 0.000 2.368 69 Q HA 0.481 4.833 4.340 0.020 0.000 0.237 69 Q C 0.453 176.417 176.000 -0.061 0.000 0.987 69 Q CA 0.046 55.772 55.803 -0.127 0.000 0.896 69 Q CB 0.230 28.928 28.738 -0.066 0.000 1.241 69 Q HN 1.139 nan 8.270 nan 0.000 0.485 70 N N 0.530 119.259 118.700 0.049 0.000 2.756 70 N HA -0.123 4.629 4.740 0.020 0.000 0.248 70 N C -1.433 174.295 175.510 0.364 0.000 1.062 70 N CA 1.140 54.283 53.050 0.154 0.000 0.696 70 N CB -1.630 36.938 38.487 0.135 0.000 0.946 70 N HN 0.811 nan 8.380 nan 0.000 0.548 71 H N -0.513 118.581 119.070 0.040 0.000 2.600 71 H HA 0.434 4.999 4.556 0.015 0.000 0.357 71 H C -0.638 174.722 175.328 0.053 0.000 1.106 71 H CA -0.597 55.483 56.048 0.054 0.000 1.193 71 H CB 0.784 30.550 29.762 0.007 0.000 1.594 71 H HN 0.240 nan 8.280 nan 0.000 0.526 72 Y N 5.363 125.649 120.300 -0.024 0.000 2.320 72 Y HA 0.493 5.051 4.550 0.013 0.000 0.324 72 Y C -2.811 172.989 175.900 -0.166 0.000 1.190 72 Y CA -1.990 56.029 58.100 -0.134 0.000 1.215 72 Y CB 1.385 39.632 38.460 -0.354 0.000 1.221 72 Y HN 0.455 nan 8.280 nan 0.000 0.486 73 P HA 0.220 nan 4.420 nan 0.000 0.290 73 P C -0.638 176.418 177.300 -0.407 0.000 1.307 73 P CA -0.344 62.197 63.100 -0.931 0.000 0.948 73 P CB 2.071 33.052 31.700 -1.198 0.000 1.312 74 D N -0.348 119.840 120.400 -0.353 0.000 2.123 74 D HA -0.070 4.581 4.640 0.020 0.000 0.196 74 D C 0.115 175.974 176.300 -0.735 0.000 0.992 74 D CA 1.981 55.686 54.000 -0.491 0.000 0.833 74 D CB -0.215 40.347 40.800 -0.396 0.000 0.954 74 D HN 0.355 nan 8.370 nan 0.000 0.455 75 F N -0.648 119.265 119.950 -0.061 0.000 2.557 75 F HA 0.304 4.847 4.527 0.026 0.000 0.316 75 F C -0.026 175.782 175.800 0.014 0.000 1.141 75 F CA -0.790 57.207 58.000 -0.004 0.000 0.922 75 F CB 2.162 41.170 39.000 0.013 0.000 1.194 75 F HN -0.506 nan 8.300 nan 0.000 0.443 76 T N 4.858 119.572 114.554 0.267 0.000 2.756 76 T HA 0.640 5.001 4.350 0.020 0.000 0.290 76 T C -0.645 174.215 174.700 0.267 0.000 0.985 76 T CA -0.418 61.883 62.100 0.335 0.000 0.955 76 T CB 0.581 69.766 68.868 0.528 0.000 0.930 76 T HN 0.176 nan 8.240 nan 0.000 0.451 77 L N 5.081 126.409 121.223 0.175 0.000 2.317 77 L HA 0.742 5.094 4.340 0.020 0.000 0.281 77 L C -0.550 176.492 176.870 0.286 0.000 1.024 77 L CA -0.660 54.249 54.840 0.115 0.000 0.810 77 L CB 0.808 42.837 42.059 -0.051 0.000 1.240 77 L HN 0.743 nan 8.230 nan 0.000 0.427 78 Y N -0.273 120.199 120.300 0.288 0.000 2.732 78 Y HA 0.621 5.181 4.550 0.018 0.000 0.342 78 Y C -1.492 174.321 175.900 -0.145 0.000 1.203 78 Y CA -1.626 56.536 58.100 0.103 0.000 1.092 78 Y CB 1.067 39.437 38.460 -0.149 0.000 1.345 78 Y HN 0.376 nan 8.280 nan 0.000 0.458 79 K N 1.849 122.202 120.400 -0.077 0.000 2.123 79 K HA 0.425 4.757 4.320 0.020 0.000 0.259 79 K C -2.418 174.233 176.600 0.086 0.000 0.960 79 K CA -1.981 54.193 56.287 -0.189 0.000 0.872 79 K CB 1.862 34.162 32.500 -0.333 0.000 1.079 79 K HN 0.372 nan 8.250 nan 0.000 0.440 80 P HA -0.081 nan 4.420 nan 0.000 0.222 80 P C 0.502 177.797 177.300 -0.009 0.000 1.153 80 P CA 0.941 64.090 63.100 0.083 0.000 0.798 80 P CB 0.373 32.104 31.700 0.052 0.000 0.796 81 S N -0.527 115.149 115.700 -0.039 0.000 2.368 81 S HA -0.073 4.409 4.470 0.020 0.000 0.224 81 S C 0.862 175.424 174.600 -0.063 0.000 1.029 81 S CA 1.158 59.327 58.200 -0.052 0.000 0.988 81 S CB -0.552 62.611 63.200 -0.062 0.000 0.838 81 S HN 0.174 nan 8.310 nan 0.000 0.462 82 E N 1.204 121.358 120.200 -0.076 0.000 2.751 82 E HA 0.280 4.641 4.350 0.020 0.000 0.219 82 E C -2.279 174.248 176.600 -0.121 0.000 1.060 82 E CA -2.030 54.319 56.400 -0.085 0.000 0.893 82 E CB 1.015 30.671 29.700 -0.074 0.000 1.300 82 E HN 0.207 nan 8.360 nan 0.000 0.433 83 P HA -0.045 nan 4.420 nan 0.000 0.223 83 P C 0.558 177.647 177.300 -0.352 0.000 1.151 83 P CA 0.891 63.801 63.100 -0.316 0.000 0.787 83 P CB 0.418 31.963 31.700 -0.257 0.000 0.788 84 N N -0.979 117.585 118.700 -0.226 0.000 2.238 84 N HA 0.087 4.839 4.740 0.020 0.000 0.222 84 N C 0.200 175.612 175.510 -0.164 0.000 1.133 84 N CA 0.199 53.126 53.050 -0.204 0.000 0.854 84 N CB 0.509 38.917 38.487 -0.133 0.000 1.041 84 N HN 0.232 nan 8.380 nan 0.000 0.510 85 K N 1.073 121.383 120.400 -0.150 0.000 3.167 85 K HA 0.236 4.568 4.320 0.020 0.000 0.208 85 K C -0.191 176.362 176.600 -0.078 0.000 1.159 85 K CA -0.165 56.072 56.287 -0.083 0.000 1.018 85 K CB 0.918 33.402 32.500 -0.027 0.000 0.927 85 K HN -0.026 nan 8.250 nan 0.000 0.476 86 K N 1.084 121.359 120.400 -0.208 0.000 2.202 86 K HA 0.348 4.680 4.320 0.020 0.000 0.264 86 K C -0.036 176.507 176.600 -0.094 0.000 1.010 86 K CA -0.065 56.088 56.287 -0.223 0.000 0.940 86 K CB 1.008 33.057 32.500 -0.751 0.000 0.983 86 K HN 0.092 nan 8.250 nan 0.000 0.475 87 I N 1.450 121.997 120.570 -0.038 0.000 2.465 87 I HA 0.293 4.474 4.170 0.020 0.000 0.291 87 I C -0.566 175.482 176.117 -0.115 0.000 1.014 87 I CA -0.720 60.419 61.300 -0.268 0.000 1.093 87 I CB 2.035 39.670 38.000 -0.608 0.000 1.267 87 I HN 0.587 nan 8.210 nan 0.000 0.431 88 A N 7.681 130.326 122.820 -0.292 0.000 2.317 88 A HA 0.862 5.193 4.320 0.020 0.000 0.327 88 A C -0.660 176.819 177.584 -0.175 0.000 1.178 88 A CA -0.449 51.430 52.037 -0.264 0.000 0.817 88 A CB 0.671 19.335 19.000 -0.561 0.000 1.189 88 A HN 0.657 nan 8.150 nan 0.000 0.489 89 I N 1.490 122.041 120.570 -0.032 0.000 2.509 89 I HA 0.369 4.551 4.170 0.020 0.000 0.293 89 I C -1.198 174.991 176.117 0.120 0.000 1.020 89 I CA -0.531 60.851 61.300 0.137 0.000 1.088 89 I CB 2.331 40.476 38.000 0.242 0.000 1.267 89 I HN 0.635 nan 8.210 nan 0.000 0.430 90 D N 5.911 126.394 120.400 0.138 0.000 2.593 90 D HA 0.440 5.091 4.640 0.020 0.000 0.251 90 D C -0.752 175.618 176.300 0.117 0.000 1.140 90 D CA -0.375 53.682 54.000 0.095 0.000 0.855 90 D CB 1.527 42.399 40.800 0.121 0.000 1.267 90 D HN 0.132 nan 8.370 nan 0.000 0.532 91 I N 3.496 124.153 120.570 0.145 0.000 2.428 91 I HA 0.348 4.530 4.170 0.020 0.000 0.289 91 I C 0.483 176.637 176.117 0.062 0.000 1.019 91 I CA -0.247 61.142 61.300 0.148 0.000 1.351 91 I CB 0.698 38.856 38.000 0.263 0.000 1.412 91 I HN 0.306 nan 8.210 nan 0.000 0.513 92 K N 4.109 124.487 120.400 -0.037 0.000 2.509 92 K HA 0.909 5.241 4.320 0.020 0.000 0.266 92 K C -1.350 175.215 176.600 -0.059 0.000 0.987 92 K CA -0.890 55.335 56.287 -0.102 0.000 0.868 92 K CB 3.190 35.458 32.500 -0.386 0.000 1.421 92 K HN 0.693 nan 8.250 nan 0.000 0.444 93 A N 0.325 123.240 122.820 0.158 0.000 2.608 93 A HA 0.749 5.081 4.320 0.020 0.000 0.292 93 A C -1.273 176.603 177.584 0.487 0.000 1.066 93 A CA -0.478 51.778 52.037 0.364 0.000 0.676 93 A CB 2.292 21.573 19.000 0.468 0.000 1.277 93 A HN 0.522 nan 8.150 nan 0.000 0.413 94 T N -0.356 114.393 114.554 0.326 0.000 2.786 94 T HA 0.607 4.969 4.350 0.020 0.000 0.316 94 T C -1.890 172.481 174.700 -0.549 0.000 1.503 94 T CA -0.337 61.706 62.100 -0.094 0.000 1.019 94 T CB 0.835 69.481 68.868 -0.369 0.000 1.415 94 T HN 1.240 nan 8.240 nan 0.000 0.496 95 Y N -0.004 119.923 120.300 -0.623 0.000 2.334 95 Y HA 0.727 5.282 4.550 0.008 0.000 0.328 95 Y C 0.397 176.051 175.900 -0.410 0.000 1.130 95 Y CA -1.008 56.602 58.100 -0.817 0.000 1.163 95 Y CB 0.121 38.226 38.460 -0.593 0.000 1.207 95 Y HN 0.363 nan 8.280 nan 0.000 0.471 96 T N 2.411 116.831 114.554 -0.222 0.000 2.832 96 T HA 0.555 4.917 4.350 0.020 0.000 0.296 96 T C 0.286 174.976 174.700 -0.016 0.000 0.968 96 T CA 0.130 62.146 62.100 -0.140 0.000 1.107 96 T CB 0.195 69.009 68.868 -0.091 0.000 0.916 96 T HN 1.015 nan 8.240 nan 0.000 0.517 103 I N -1.688 118.820 120.570 -0.104 0.000 3.042 103 I HA 0.845 5.027 4.170 0.020 0.000 0.310 103 I C -0.392 175.490 176.117 -0.392 0.000 1.117 103 I CA -1.313 59.791 61.300 -0.328 0.000 1.003 103 I CB 2.580 40.313 38.000 -0.446 0.000 1.228 103 I HN 0.730 nan 8.210 nan 0.000 0.443 104 K N 1.490 121.480 120.400 -0.683 0.000 2.509 104 K HA 0.742 5.073 4.320 0.020 0.000 0.266 104 K C -1.993 174.172 176.600 -0.725 0.000 0.987 104 K CA -0.715 55.252 56.287 -0.533 0.000 0.868 104 K CB 2.343 34.528 32.500 -0.525 0.000 1.421 104 K HN 0.516 nan 8.250 nan 0.000 0.444 105 F N -0.050 119.895 119.950 -0.008 0.000 2.613 105 F HA 0.393 4.926 4.527 0.011 0.000 0.314 105 F C -0.438 175.371 175.800 0.015 0.000 1.075 105 F CA -0.690 57.306 58.000 -0.007 0.000 0.945 105 F CB 2.496 41.516 39.000 0.034 0.000 1.310 105 F HN 0.634 nan 8.300 nan 0.000 0.467 106 T N 0.370 115.065 114.554 0.234 0.000 2.829 106 T HA 0.625 4.987 4.350 0.020 0.000 0.282 106 T C -0.113 174.661 174.700 0.123 0.000 0.990 106 T CA -0.612 61.560 62.100 0.119 0.000 1.028 106 T CB 1.035 69.953 68.868 0.083 0.000 0.951 106 T HN 0.542 nan 8.240 nan 0.000 0.460 107 L N 2.123 123.378 121.223 0.055 0.000 3.218 107 L HA 0.546 4.898 4.340 0.020 0.000 0.279 107 L C 1.103 177.984 176.870 0.018 0.000 1.287 107 L CA -0.492 54.382 54.840 0.057 0.000 1.024 107 L CB -0.381 41.715 42.059 0.062 0.000 1.409 107 L HN 1.217 nan 8.230 nan 0.000 0.580 108 G N -0.492 108.309 108.800 0.001 0.000 2.603 108 G HA2 0.005 3.977 3.960 0.020 0.000 0.686 108 G HA3 0.005 3.977 3.960 0.020 0.000 0.686 108 G C -0.157 174.634 174.900 -0.181 0.000 1.286 108 G CA -0.655 44.430 45.100 -0.025 0.000 0.871 108 G HN 0.312 nan 8.290 nan 0.000 0.568 109 G N -1.239 107.399 108.800 -0.270 0.000 2.539 109 G HA2 0.617 4.588 3.960 0.020 0.000 0.258 109 G HA3 0.617 4.588 3.960 0.020 0.000 0.258 109 G C 0.553 175.144 174.900 -0.515 0.000 1.202 109 G CA 0.569 45.419 45.100 -0.416 0.000 0.851 109 G HN 1.742 nan 8.290 nan 0.000 0.556 110 Y N -2.033 118.033 120.300 -0.389 0.000 2.444 110 Y HA 0.233 4.796 4.550 0.023 0.000 0.249 110 Y C 1.947 177.673 175.900 -0.290 0.000 1.134 110 Y CA 0.435 58.324 58.100 -0.351 0.000 1.261 110 Y CB -0.160 38.215 38.460 -0.141 0.000 1.143 110 Y HN 0.442 nan 8.280 nan 0.000 0.523 111 T N -2.836 111.465 114.554 -0.421 0.000 3.040 111 T HA 0.219 4.581 4.350 0.020 0.000 0.250 111 T C 1.109 175.626 174.700 -0.304 0.000 1.058 111 T CA 0.364 62.293 62.100 -0.285 0.000 0.988 111 T CB -0.367 68.325 68.868 -0.294 0.000 0.993 111 T HN 0.372 nan 8.240 nan 0.000 0.519 112 S N 2.262 117.686 115.700 -0.460 0.000 3.320 112 S HA 0.264 4.746 4.470 0.020 0.000 0.185 112 S C 1.453 175.785 174.600 -0.446 0.000 1.028 112 S CA 0.068 58.025 58.200 -0.405 0.000 1.641 112 S CB -1.129 61.866 63.200 -0.342 0.000 0.630 112 S HN 0.352 nan 8.310 nan 0.000 0.555 113 F N 2.596 122.399 119.950 -0.245 0.000 2.184 113 F HA -0.092 4.443 4.527 0.013 0.000 0.301 113 F C 2.177 177.662 175.800 -0.525 0.000 1.076 113 F CA 1.051 58.878 58.000 -0.289 0.000 1.295 113 F CB -1.300 37.569 39.000 -0.219 0.000 1.026 113 F HN 0.416 nan 8.300 nan 0.000 0.494 114 I N -1.277 118.775 120.570 -0.863 0.000 3.001 114 I HA 0.023 4.205 4.170 0.020 0.000 0.268 114 I C 1.959 177.849 176.117 -0.378 0.000 1.267 114 I CA 0.990 61.819 61.300 -0.785 0.000 1.472 114 I CB -0.386 37.173 38.000 -0.735 0.000 1.089 114 I HN 0.159 nan 8.210 nan 0.000 0.468 115 R N 0.754 121.083 120.500 -0.286 0.000 2.316 115 R HA 0.284 4.635 4.340 0.020 0.000 0.201 115 R C -0.105 176.148 176.300 -0.080 0.000 0.888 115 R CA 0.062 56.078 56.100 -0.141 0.000 1.041 115 R CB 0.347 30.577 30.300 -0.116 0.000 1.115 115 R HN 0.356 nan 8.270 nan 0.000 0.559 116 N N 1.479 120.130 118.700 -0.081 0.000 2.648 116 N HA 0.029 4.781 4.740 0.020 0.000 0.261 116 N C -0.575 174.960 175.510 0.042 0.000 1.138 116 N CA -0.162 52.882 53.050 -0.011 0.000 0.804 116 N CB 1.537 40.017 38.487 -0.012 0.000 1.237 116 N HN -0.013 nan 8.380 nan 0.000 0.532 117 N N 0.795 119.549 118.700 0.090 0.000 2.313 117 N HA -0.204 4.548 4.740 0.020 0.000 0.196 117 N C 1.005 176.647 175.510 0.219 0.000 0.995 117 N CA 1.770 54.938 53.050 0.196 0.000 0.899 117 N CB 0.237 38.837 38.487 0.189 0.000 0.977 117 N HN 0.363 nan 8.380 nan 0.000 0.451 118 T N -1.556 113.084 114.554 0.143 0.000 3.091 118 T HA 0.142 4.504 4.350 0.020 0.000 0.277 118 T C -0.260 174.486 174.700 0.077 0.000 0.996 118 T CA -0.482 61.691 62.100 0.121 0.000 0.897 118 T CB 0.018 68.943 68.868 0.094 0.000 1.109 118 T HN 0.087 nan 8.240 nan 0.000 0.534 119 K N 1.953 122.401 120.400 0.081 0.000 2.284 119 K HA 0.196 4.528 4.320 0.020 0.000 0.287 119 K C -0.160 176.475 176.600 0.058 0.000 1.081 119 K CA 0.092 56.406 56.287 0.045 0.000 0.910 119 K CB 0.003 32.514 32.500 0.018 0.000 1.088 119 K HN 0.220 nan 8.250 nan 0.000 0.478 120 N N 1.891 120.537 118.700 -0.090 0.000 2.741 120 N HA -0.238 4.514 4.740 0.020 0.000 0.250 120 N C -0.887 174.412 175.510 -0.351 0.000 1.115 120 N CA 0.911 53.819 53.050 -0.236 0.000 0.724 120 N CB -1.110 37.423 38.487 0.076 0.000 1.090 120 N HN 0.577 nan 8.380 nan 0.000 0.558 121 I N -1.293 119.028 120.570 -0.415 0.000 2.647 121 I HA 0.389 4.571 4.170 0.020 0.000 0.295 121 I C 1.166 177.195 176.117 -0.147 0.000 1.078 121 I CA -0.906 60.268 61.300 -0.211 0.000 1.048 121 I CB 1.618 39.588 38.000 -0.049 0.000 1.239 121 I HN -0.123 nan 8.210 nan 0.000 0.421 122 V N 7.323 127.259 119.914 0.036 0.000 2.490 122 V HA -0.074 4.058 4.120 0.020 0.000 0.250 122 V C -0.340 175.637 176.094 -0.195 0.000 1.061 122 V CA 1.645 63.956 62.300 0.019 0.000 1.064 122 V CB -0.498 31.315 31.823 -0.017 0.000 0.670 122 V HN 0.682 nan 8.190 nan 0.000 0.461 123 Y N -0.615 119.824 120.300 0.231 0.000 2.512 123 Y HA 0.649 5.211 4.550 0.020 0.000 0.348 123 Y C -2.430 173.612 175.900 0.235 0.000 0.990 123 Y CA -3.014 55.156 58.100 0.117 0.000 1.033 123 Y CB 1.445 39.813 38.460 -0.154 0.000 1.259 123 Y HN -0.067 nan 8.280 nan 0.000 0.461 124 P HA -0.101 nan 4.420 nan 0.000 0.263 124 P C 0.569 178.119 177.300 0.418 0.000 1.175 124 P CA 0.550 63.822 63.100 0.287 0.000 0.761 124 P CB 0.373 32.176 31.700 0.172 0.000 0.794 125 F N 4.027 124.163 119.950 0.310 0.000 2.202 125 F HA -0.214 4.324 4.527 0.018 0.000 0.301 125 F C 1.654 177.664 175.800 0.350 0.000 1.082 125 F CA 1.922 60.149 58.000 0.380 0.000 1.313 125 F CB -0.233 38.946 39.000 0.298 0.000 1.024 125 F HN 0.315 nan 8.300 nan 0.000 0.495 126 D N -0.607 119.937 120.400 0.240 0.000 2.371 126 D HA -0.162 4.490 4.640 0.020 0.000 0.221 126 D C 1.550 177.848 176.300 -0.003 0.000 0.986 126 D CA 0.713 54.766 54.000 0.089 0.000 0.899 126 D CB -0.873 39.997 40.800 0.117 0.000 0.902 126 D HN 0.451 nan 8.370 nan 0.000 0.530 127 Q N -1.029 118.758 119.800 -0.022 0.000 2.424 127 Q HA 0.045 4.397 4.340 0.020 0.000 0.204 127 Q C -0.291 175.511 176.000 -0.329 0.000 0.933 127 Q CA 0.260 55.934 55.803 -0.214 0.000 0.929 127 Q CB 0.241 28.770 28.738 -0.347 0.000 1.037 127 Q HN 0.384 nan 8.270 nan 0.000 0.511 128 Y N 0.242 120.412 120.300 -0.217 0.000 2.342 128 Y HA 0.200 4.763 4.550 0.022 0.000 0.334 128 Y C 0.970 176.691 175.900 -0.299 0.000 1.067 128 Y CA -0.746 57.169 58.100 -0.309 0.000 1.128 128 Y CB 0.865 39.048 38.460 -0.461 0.000 1.200 128 Y HN 0.014 nan 8.280 nan 0.000 0.464 129 I N -0.607 119.905 120.570 -0.097 0.000 4.025 129 I HA 0.755 4.936 4.170 0.020 0.000 0.336 129 I C 0.037 176.120 176.117 -0.057 0.000 1.390 129 I CA -0.082 61.181 61.300 -0.062 0.000 1.099 129 I CB 0.370 38.348 38.000 -0.036 0.000 1.049 129 I HN 0.434 nan 8.210 nan 0.000 0.394 130 A N 0.756 123.455 122.820 -0.203 0.000 2.574 130 A HA 0.697 5.029 4.320 0.020 0.000 0.297 130 A C -1.484 175.821 177.584 -0.465 0.000 1.062 130 A CA -0.361 51.545 52.037 -0.218 0.000 0.686 130 A CB 1.016 19.783 19.000 -0.389 0.000 1.285 130 A HN 0.384 nan 8.150 nan 0.000 0.403 131 H N 1.523 120.590 119.070 -0.005 0.000 3.036 131 H HA 0.261 4.828 4.556 0.018 0.000 0.295 131 H C -1.440 174.035 175.328 0.246 0.000 1.124 131 H CA -0.236 55.861 56.048 0.082 0.000 1.507 131 H CB 0.668 30.573 29.762 0.239 0.000 1.591 131 H HN 0.678 nan 8.280 nan 0.000 0.510 132 W N 3.072 124.463 121.300 0.152 0.000 2.448 132 W HA 0.416 5.085 4.660 0.016 0.000 0.339 132 W C 0.104 176.681 176.519 0.097 0.000 1.124 132 W CA -0.768 56.637 57.345 0.099 0.000 1.262 132 W CB 0.966 30.448 29.460 0.036 0.000 1.251 132 W HN 0.315 nan 8.180 nan 0.000 0.597 133 I N 3.888 124.645 120.570 0.312 0.000 2.466 133 I HA 0.328 4.510 4.170 0.020 0.000 0.289 133 I C -0.418 175.706 176.117 0.011 0.000 1.026 133 I CA -1.125 60.261 61.300 0.143 0.000 1.078 133 I CB 1.464 39.536 38.000 0.119 0.000 1.249 133 I HN 0.188 nan 8.210 nan 0.000 0.429 134 I N 5.273 125.785 120.570 -0.097 0.000 2.330 134 I HA 0.389 4.571 4.170 0.020 0.000 0.289 134 I C 0.594 176.373 176.117 -0.564 0.000 1.001 134 I CA -0.370 60.747 61.300 -0.304 0.000 1.193 134 I CB 1.835 39.743 38.000 -0.154 0.000 1.345 134 I HN 0.597 nan 8.210 nan 0.000 0.461 135 G N 5.813 113.896 108.800 -1.195 0.000 2.372 135 G HA2 0.545 4.517 3.960 0.020 0.000 0.323 135 G HA3 0.545 4.517 3.960 0.020 0.000 0.323 135 G C -1.441 172.811 174.900 -1.079 0.000 1.152 135 G CA -0.237 44.065 45.100 -1.330 0.000 0.906 135 G HN 0.382 nan 8.290 nan 0.000 0.460 136 Y N 0.963 120.924 120.300 -0.565 0.000 2.360 136 Y HA 0.520 5.083 4.550 0.021 0.000 0.337 136 Y C 0.218 175.978 175.900 -0.234 0.000 1.039 136 Y CA -0.514 57.259 58.100 -0.545 0.000 1.109 136 Y CB 2.555 40.366 38.460 -1.081 0.000 1.201 136 Y HN 0.363 nan 8.280 nan 0.000 0.458 137 V N 4.461 124.330 119.914 -0.075 0.000 2.656 137 V HA 0.539 4.671 4.120 0.020 0.000 0.307 137 V C -1.037 175.067 176.094 0.016 0.000 1.051 137 V CA -1.157 61.123 62.300 -0.034 0.000 0.893 137 V CB 1.137 32.912 31.823 -0.080 0.000 0.999 137 V HN 0.711 nan 8.190 nan 0.000 0.426 138 Y N 0.735 121.031 120.300 -0.007 0.000 2.715 138 Y HA 0.886 5.443 4.550 0.011 0.000 0.331 138 Y C -0.411 175.561 175.900 0.119 0.000 1.197 138 Y CA -1.215 56.925 58.100 0.066 0.000 1.079 138 Y CB 1.524 40.055 38.460 0.118 0.000 1.298 138 Y HN 0.404 nan 8.280 nan 0.000 0.477 139 T N 2.130 116.891 114.554 0.346 0.000 2.792 139 T HA 0.501 4.863 4.350 0.020 0.000 0.280 139 T C -0.169 174.736 174.700 0.341 0.000 0.990 139 T CA -0.957 61.275 62.100 0.221 0.000 0.960 139 T CB 1.038 69.994 68.868 0.148 0.000 0.939 139 T HN 0.574 nan 8.240 nan 0.000 0.439 148 L N 1.191 122.434 121.223 0.032 0.000 2.873 148 L HA 0.608 4.960 4.340 0.020 0.000 0.236 148 L C 0.521 177.381 176.870 -0.017 0.000 1.375 148 L CA 0.334 55.191 54.840 0.029 0.000 1.239 148 L CB -1.552 40.522 42.059 0.025 0.000 1.603 148 L HN 0.722 nan 8.230 nan 0.000 0.430 149 K N -0.879 119.483 120.400 -0.064 0.000 2.555 149 K HA 0.831 5.162 4.320 0.020 0.000 0.279 149 K C -0.044 176.390 176.600 -0.277 0.000 0.986 149 K CA -0.217 55.958 56.287 -0.188 0.000 0.880 149 K CB 0.917 33.263 32.500 -0.256 0.000 1.474 149 K HN 0.190 nan 8.250 nan 0.000 0.433 150 T N -1.401 112.927 114.554 -0.376 0.000 2.902 150 T HA 0.789 5.151 4.350 0.020 0.000 0.280 150 T C -0.233 174.237 174.700 -0.383 0.000 0.992 150 T CA -0.298 61.580 62.100 -0.370 0.000 1.015 150 T CB 0.320 68.897 68.868 -0.485 0.000 1.044 150 T HN 0.516 nan 8.240 nan 0.000 0.520 151 Y N -1.297 118.912 120.300 -0.153 0.000 2.634 151 Y HA 0.631 5.192 4.550 0.018 0.000 0.340 151 Y C 0.849 176.702 175.900 -0.079 0.000 1.058 151 Y CA -0.894 57.151 58.100 -0.093 0.000 1.081 151 Y CB 1.058 39.479 38.460 -0.065 0.000 1.295 151 Y HN 1.065 nan 8.280 nan 0.000 0.487 152 N N -0.337 118.439 118.700 0.126 0.000 2.402 152 N HA 0.483 5.235 4.740 0.020 0.000 0.294 152 N C 0.448 175.993 175.510 0.057 0.000 1.203 152 N CA -0.583 52.501 53.050 0.057 0.000 0.838 152 N CB 0.785 39.288 38.487 0.027 0.000 1.306 152 N HN 0.570 nan 8.380 nan 0.000 0.510 153 I N 0.845 121.434 120.570 0.031 0.000 2.236 153 I HA -0.272 3.910 4.170 0.020 0.000 0.249 153 I C 3.004 179.129 176.117 0.014 0.000 1.102 153 I CA 2.417 63.728 61.300 0.017 0.000 1.365 153 I CB -0.954 37.052 38.000 0.011 0.000 1.051 153 I HN 0.882 nan 8.210 nan 0.000 0.420 154 N N 0.633 119.345 118.700 0.020 0.000 2.348 154 N HA -0.194 4.558 4.740 0.020 0.000 0.185 154 N C 1.264 176.788 175.510 0.023 0.000 1.019 154 N CA 1.666 54.727 53.050 0.017 0.000 0.880 154 N CB -0.848 37.649 38.487 0.016 0.000 0.965 154 N HN 0.774 nan 8.380 nan 0.000 0.437 155 E N -1.020 119.205 120.200 0.041 0.000 2.989 155 E HA 0.328 4.690 4.350 0.020 0.000 0.207 155 E C 0.625 177.218 176.600 -0.012 0.000 0.989 155 E CA -0.514 55.918 56.400 0.054 0.000 1.186 155 E CB 0.325 30.108 29.700 0.139 0.000 1.141 155 E HN 0.216 nan 8.360 nan 0.000 0.454 156 L N 2.546 123.741 121.223 -0.047 0.000 2.042 156 L HA -0.228 4.123 4.340 0.020 0.000 0.210 156 L C 1.969 178.750 176.870 -0.148 0.000 1.076 156 L CA 2.047 56.820 54.840 -0.112 0.000 0.749 156 L CB -0.544 41.476 42.059 -0.065 0.000 0.893 156 L HN 0.414 nan 8.230 nan 0.000 0.432 157 N N -0.233 118.414 118.700 -0.089 0.000 2.417 157 N HA -0.183 4.569 4.740 0.020 0.000 0.187 157 N C 1.337 176.789 175.510 -0.096 0.000 1.027 157 N CA 1.688 54.690 53.050 -0.079 0.000 0.891 157 N CB -0.658 37.804 38.487 -0.041 0.000 0.956 157 N HN 0.556 nan 8.380 nan 0.000 0.442 158 E N 0.618 120.742 120.200 -0.126 0.000 2.476 158 E HA 0.280 4.641 4.350 0.020 0.000 0.199 158 E C 0.743 177.167 176.600 -0.294 0.000 1.021 158 E CA -0.267 56.073 56.400 -0.100 0.000 0.907 158 E CB -0.343 29.401 29.700 0.072 0.000 0.974 158 E HN 0.514 nan 8.360 nan 0.000 0.489 159 I N 2.786 123.021 120.570 -0.558 0.000 2.471 159 I HA 0.213 4.395 4.170 0.020 0.000 0.286 159 I C -2.061 173.862 176.117 -0.324 0.000 1.079 159 I CA -1.941 58.911 61.300 -0.746 0.000 1.398 159 I CB 1.249 38.797 38.000 -0.753 0.000 1.403 159 I HN 0.074 nan 8.210 nan 0.000 0.530 160 P HA 0.123 nan 4.420 nan 0.000 0.276 160 P C -0.758 176.464 177.300 -0.130 0.000 1.253 160 P CA -0.342 62.691 63.100 -0.112 0.000 0.766 160 P CB 0.790 32.469 31.700 -0.035 0.000 0.845 161 K N 4.957 125.260 120.400 -0.163 0.000 2.249 161 K HA 0.235 4.567 4.320 0.020 0.000 0.280 161 K C -1.445 175.039 176.600 -0.194 0.000 1.033 161 K CA -1.461 54.676 56.287 -0.250 0.000 0.946 161 K CB 0.658 32.957 32.500 -0.335 0.000 1.005 161 K HN 0.349 nan 8.250 nan 0.000 0.469 162 P HA 0.113 nan 4.420 nan 0.000 0.266 162 P C -1.677 175.694 177.300 0.119 0.000 1.561 162 P CA -0.115 62.982 63.100 -0.006 0.000 1.089 162 P CB 0.002 31.733 31.700 0.051 0.000 1.534 163 Y N -3.949 116.347 120.300 -0.008 0.000 2.620 163 Y HA 0.714 5.280 4.550 0.027 0.000 0.331 163 Y C -1.030 174.909 175.900 0.065 0.000 1.173 163 Y CA -1.443 56.695 58.100 0.062 0.000 1.076 163 Y CB 0.180 38.630 38.460 -0.017 0.000 1.336 163 Y HN -0.066 nan 8.280 nan 0.000 0.459 164 K N -0.116 120.441 120.400 0.263 0.000 2.466 164 K HA 0.773 5.105 4.320 0.020 0.000 0.260 164 K C 0.439 177.177 176.600 0.229 0.000 1.011 164 K CA -1.132 55.239 56.287 0.140 0.000 0.871 164 K CB 0.951 33.480 32.500 0.048 0.000 1.404 164 K HN 2.449 nan 8.250 nan 0.000 0.450 165 G N 0.504 109.385 108.800 0.135 0.000 2.370 165 G HA2 -0.072 3.900 3.960 0.020 0.000 0.293 165 G HA3 -0.072 3.900 3.960 0.020 0.000 0.293 165 G C 0.094 175.060 174.900 0.111 0.000 0.992 165 G CA 0.100 45.258 45.100 0.096 0.000 1.247 165 G HN 1.373 nan 8.290 nan 0.000 0.505 166 V N 0.145 120.146 119.914 0.144 0.000 2.637 166 V HA 0.672 4.804 4.120 0.020 0.000 0.296 166 V C 0.763 176.830 176.094 -0.045 0.000 1.046 166 V CA 0.887 63.242 62.300 0.092 0.000 1.066 166 V CB 0.870 32.758 31.823 0.108 0.000 0.968 166 V HN 1.109 nan 8.190 nan 0.000 0.483 167 K N 3.313 123.620 120.400 -0.156 0.000 2.422 167 K HA 0.864 5.196 4.320 0.020 0.000 0.251 167 K C -1.203 175.222 176.600 -0.293 0.000 0.933 167 K CA -0.474 55.641 56.287 -0.286 0.000 0.798 167 K CB 2.088 34.191 32.500 -0.662 0.000 1.238 167 K HN 0.684 nan 8.250 nan 0.000 0.428 168 V N 2.462 122.238 119.914 -0.230 0.000 3.130 168 V HA 0.981 5.113 4.120 0.020 0.000 0.310 168 V C -1.849 174.199 176.094 -0.076 0.000 1.158 168 V CA -0.830 61.195 62.300 -0.458 0.000 1.029 168 V CB 1.686 32.956 31.823 -0.921 0.000 1.057 168 V HN 1.344 nan 8.190 nan 0.000 0.436 169 F N 3.216 123.072 119.950 -0.156 0.000 2.654 169 F HA 0.761 5.301 4.527 0.022 0.000 0.308 169 F C -1.633 174.050 175.800 -0.196 0.000 1.108 169 F CA -1.216 56.712 58.000 -0.121 0.000 0.957 169 F CB 1.555 40.501 39.000 -0.090 0.000 1.309 169 F HN 0.568 nan 8.300 nan 0.000 0.446 170 L N 2.598 123.857 121.223 0.061 0.000 2.329 170 L HA 0.802 5.154 4.340 0.020 0.000 0.279 170 L C -1.232 175.669 176.870 0.052 0.000 1.014 170 L CA -0.463 54.344 54.840 -0.055 0.000 0.814 170 L CB 1.725 43.640 42.059 -0.240 0.000 1.257 170 L HN 0.918 nan 8.230 nan 0.000 0.424 171 Q N 2.167 122.018 119.800 0.085 0.000 2.479 171 Q HA 0.313 4.664 4.340 0.020 0.000 0.276 171 Q C -1.767 174.272 176.000 0.064 0.000 0.989 171 Q CA -0.591 55.226 55.803 0.024 0.000 0.864 171 Q CB 1.909 30.688 28.738 0.067 0.000 1.444 171 Q HN 0.673 nan 8.270 nan 0.000 0.388 172 D N 1.723 122.130 120.400 0.012 0.000 2.423 172 D HA 0.057 4.708 4.640 0.020 0.000 0.238 172 D C 0.643 176.953 176.300 0.016 0.000 1.142 172 D CA 0.227 54.312 54.000 0.142 0.000 0.884 172 D CB 0.864 41.716 40.800 0.087 0.000 1.199 172 D HN 0.528 nan 8.370 nan 0.000 0.438 173 K N 2.432 122.915 120.400 0.139 0.000 2.025 173 K HA -0.115 4.217 4.320 0.020 0.000 0.207 173 K C 1.933 178.370 176.600 -0.271 0.000 1.049 173 K CA 0.921 57.220 56.287 0.020 0.000 0.933 173 K CB -0.138 32.444 32.500 0.137 0.000 0.714 173 K HN 0.788 nan 8.250 nan 0.000 0.438 174 W N 0.884 121.888 121.300 -0.492 0.000 2.350 174 W HA -0.157 4.514 4.660 0.018 0.000 0.289 174 W C 1.274 177.594 176.519 -0.331 0.000 1.215 174 W CA 0.523 57.308 57.345 -0.934 0.000 1.236 174 W CB -0.949 28.210 29.460 -0.501 0.000 1.130 174 W HN -0.110 nan 8.180 nan 0.000 0.541 175 V N 3.270 122.596 119.914 -0.980 0.000 2.343 175 V HA -0.300 3.832 4.120 0.020 0.000 0.247 175 V C 2.448 178.306 176.094 -0.394 0.000 1.051 175 V CA 2.574 64.324 62.300 -0.917 0.000 1.036 175 V CB -0.674 30.627 31.823 -0.871 0.000 0.654 175 V HN 0.385 nan 8.190 nan 0.000 0.451 176 I N -1.689 118.732 120.570 -0.248 0.000 3.956 176 I HA 0.490 4.672 4.170 0.020 0.000 0.333 176 I C 1.025 177.144 176.117 0.004 0.000 1.302 176 I CA -0.171 61.043 61.300 -0.143 0.000 1.122 176 I CB -0.248 37.778 38.000 0.043 0.000 1.013 176 I HN 0.071 nan 8.210 nan 0.000 0.405 177 A N 1.625 124.469 122.820 0.038 0.000 2.483 177 A HA 0.602 4.933 4.320 0.020 0.000 0.238 177 A C 0.638 178.479 177.584 0.427 0.000 1.070 177 A CA 0.461 52.632 52.037 0.223 0.000 0.770 177 A CB -0.136 18.926 19.000 0.103 0.000 1.008 177 A HN 0.524 nan 8.150 nan 0.000 0.497 178 G N -0.633 108.447 108.800 0.466 0.000 2.887 178 G HA2 0.501 4.472 3.960 0.020 0.000 0.277 178 G HA3 0.501 4.472 3.960 0.020 0.000 0.277 178 G C -0.169 175.037 174.900 0.511 0.000 1.346 178 G CA 0.291 45.594 45.100 0.338 0.000 1.058 178 G HN 0.709 nan 8.290 nan 0.000 0.535 179 D N -1.598 118.905 120.400 0.172 0.000 2.433 179 D HA 0.125 4.777 4.640 0.020 0.000 0.211 179 D C 0.444 176.923 176.300 0.299 0.000 1.114 179 D CA -0.056 53.921 54.000 -0.038 0.000 0.837 179 D CB 0.136 40.703 40.800 -0.388 0.000 0.984 179 D HN 0.182 nan 8.370 nan 0.000 0.505 180 L N 0.923 122.383 121.223 0.395 0.000 2.329 180 L HA 0.684 5.036 4.340 0.020 0.000 0.279 180 L C 0.299 177.451 176.870 0.469 0.000 1.014 180 L CA -1.500 53.571 54.840 0.384 0.000 0.814 180 L CB 1.927 44.137 42.059 0.252 0.000 1.257 180 L HN -0.092 nan 8.230 nan 0.000 0.424 181 A N 1.589 124.657 122.820 0.413 0.000 2.498 181 A HA 0.366 4.698 4.320 0.020 0.000 0.239 181 A C 1.185 178.883 177.584 0.190 0.000 1.068 181 A CA 0.391 52.601 52.037 0.289 0.000 0.766 181 A CB 0.417 19.587 19.000 0.282 0.000 1.003 181 A HN 0.983 nan 8.150 nan 0.000 0.497 182 G N 0.462 109.326 108.800 0.105 0.000 2.712 182 G HA2 0.344 4.316 3.960 0.020 0.000 0.212 182 G HA3 0.344 4.316 3.960 0.020 0.000 0.212 182 G C 0.541 175.483 174.900 0.071 0.000 1.142 182 G CA 1.018 46.164 45.100 0.076 0.000 0.789 182 G HN 1.603 nan 8.290 nan 0.000 0.535 183 S N -2.856 112.895 115.700 0.085 0.000 2.588 183 S HA 0.642 5.124 4.470 0.020 0.000 0.269 183 S C 0.583 175.241 174.600 0.095 0.000 1.157 183 S CA 0.089 58.332 58.200 0.071 0.000 0.824 183 S CB 1.303 64.525 63.200 0.037 0.000 1.126 183 S HN 0.304 nan 8.310 nan 0.000 0.464 184 G N 1.481 110.327 108.800 0.077 0.000 2.664 184 G HA2 0.065 4.037 3.960 0.020 0.000 0.216 184 G HA3 0.065 4.037 3.960 0.020 0.000 0.216 184 G C 0.968 175.899 174.900 0.052 0.000 1.243 184 G CA 0.558 45.709 45.100 0.085 0.000 0.859 184 G HN 0.831 nan 8.290 nan 0.000 0.574 185 N N 1.083 119.800 118.700 0.028 0.000 2.459 185 N HA -0.049 4.703 4.740 0.020 0.000 0.181 185 N C 1.361 176.856 175.510 -0.024 0.000 1.046 185 N CA 1.702 54.756 53.050 0.006 0.000 0.904 185 N CB -0.677 37.815 38.487 0.008 0.000 0.964 185 N HN 0.355 nan 8.380 nan 0.000 0.444 186 T N -3.258 111.278 114.554 -0.030 0.000 3.243 186 T HA 0.106 4.468 4.350 0.020 0.000 0.264 186 T C 0.208 174.826 174.700 -0.135 0.000 1.000 186 T CA -0.152 61.908 62.100 -0.066 0.000 0.901 186 T CB -1.370 67.477 68.868 -0.034 0.000 1.083 186 T HN 0.312 nan 8.240 nan 0.000 0.559 187 T N 0.904 115.355 114.554 -0.171 0.000 2.538 187 T HA -0.249 4.113 4.350 0.020 0.000 0.471 187 T C -0.087 174.343 174.700 -0.449 0.000 0.782 187 T CA 0.380 62.255 62.100 -0.374 0.000 3.645 187 T CB -1.912 66.491 68.868 -0.774 0.000 0.908 187 T HN 0.654 nan 8.240 nan 0.000 0.279 188 N N 1.279 119.902 118.700 -0.129 0.000 2.443 188 N HA 0.440 5.192 4.740 0.020 0.000 0.295 188 N C 0.439 175.901 175.510 -0.078 0.000 1.076 188 N CA -0.832 52.153 53.050 -0.109 0.000 0.919 188 N CB 1.120 39.576 38.487 -0.051 0.000 1.176 188 N HN 0.488 nan 8.380 nan 0.000 0.487 189 I N 1.112 121.506 120.570 -0.294 0.000 2.588 189 I HA 0.111 4.293 4.170 0.020 0.000 0.283 189 I C 1.276 177.220 176.117 -0.288 0.000 1.119 189 I CA -0.124 60.725 61.300 -0.751 0.000 1.419 189 I CB 0.792 38.244 38.000 -0.912 0.000 1.394 189 I HN 0.439 nan 8.210 nan 0.000 0.562 190 G N 3.688 112.418 108.800 -0.116 0.000 2.461 190 G HA2 0.518 4.490 3.960 0.020 0.000 0.329 190 G HA3 0.518 4.490 3.960 0.020 0.000 0.329 190 G C -0.299 174.686 174.900 0.142 0.000 1.170 190 G CA -0.442 44.701 45.100 0.072 0.000 0.935 190 G HN 0.674 nan 8.290 nan 0.000 0.492 191 S N -0.318 115.494 115.700 0.187 0.000 2.694 191 S HA 0.609 5.091 4.470 0.020 0.000 0.278 191 S C 0.797 175.501 174.600 0.174 0.000 1.152 191 S CA -0.718 57.630 58.200 0.247 0.000 1.010 191 S CB 0.644 64.126 63.200 0.471 0.000 1.104 191 S HN 0.967 nan 8.310 nan 0.000 0.547 192 I N -1.043 119.570 120.570 0.072 0.000 2.938 192 I HA 0.258 4.440 4.170 0.020 0.000 0.285 192 I C 0.362 176.501 176.117 0.037 0.000 1.182 192 I CA -0.298 60.977 61.300 -0.041 0.000 1.388 192 I CB 0.161 37.998 38.000 -0.272 0.000 1.390 192 I HN 0.717 nan 8.210 nan 0.000 0.600 193 H N 4.013 123.049 119.070 -0.057 0.000 2.499 193 H HA 0.625 5.195 4.556 0.023 0.000 0.262 193 H C -0.150 175.142 175.328 -0.060 0.000 1.363 193 H CA -0.329 55.704 56.048 -0.025 0.000 1.072 193 H CB -0.127 29.623 29.762 -0.020 0.000 1.602 193 H HN 0.805 nan 8.280 nan 0.000 0.526 194 A N 0.899 123.762 122.820 0.072 0.000 2.806 194 A HA 0.427 4.758 4.320 0.020 0.000 0.254 194 A C -0.213 177.430 177.584 0.098 0.000 1.437 194 A CA -0.536 51.516 52.037 0.025 0.000 0.903 194 A CB 0.725 19.628 19.000 -0.162 0.000 1.609 194 A HN 0.600 nan 8.150 nan 0.000 0.505 195 H N -1.475 117.640 119.070 0.076 0.000 2.483 195 H HA 0.191 4.760 4.556 0.021 0.000 0.338 195 H C 0.507 175.987 175.328 0.254 0.000 1.152 195 H CA 0.143 56.282 56.048 0.151 0.000 1.264 195 H CB 0.998 30.806 29.762 0.077 0.000 1.510 195 H HN 0.761 nan 8.280 nan 0.000 0.530 196 Y N 3.073 123.531 120.300 0.263 0.000 2.132 196 Y HA -0.387 4.174 4.550 0.018 0.000 0.280 196 Y C 2.361 178.357 175.900 0.160 0.000 1.193 196 Y CA 2.949 61.185 58.100 0.227 0.000 1.157 196 Y CB -0.431 38.113 38.460 0.141 0.000 0.966 196 Y HN 0.731 nan 8.280 nan 0.000 0.511 197 K N 0.387 120.755 120.400 -0.053 0.000 2.152 197 K HA -0.174 4.158 4.320 0.020 0.000 0.206 197 K C 1.721 178.193 176.600 -0.212 0.000 1.048 197 K CA 1.901 58.072 56.287 -0.194 0.000 0.933 197 K CB -1.051 31.420 32.500 -0.049 0.000 0.721 197 K HN 0.691 nan 8.250 nan 0.000 0.447 198 D N -0.984 119.330 120.400 -0.144 0.000 2.178 198 D HA -0.026 4.626 4.640 0.020 0.000 0.202 198 D C 1.672 177.716 176.300 -0.426 0.000 0.974 198 D CA 1.020 54.864 54.000 -0.261 0.000 0.841 198 D CB -0.065 40.572 40.800 -0.270 0.000 0.953 198 D HN 0.518 nan 8.370 nan 0.000 0.478 199 F N 0.833 120.500 119.950 -0.471 0.000 2.234 199 F HA -0.113 4.428 4.527 0.023 0.000 0.296 199 F C 2.481 177.803 175.800 -0.797 0.000 1.089 199 F CA 0.355 57.918 58.000 -0.729 0.000 1.343 199 F CB -0.520 37.726 39.000 -1.257 0.000 1.040 199 F HN -0.209 nan 8.300 nan 0.000 0.498 200 V N 0.186 119.754 119.914 -0.576 0.000 2.244 200 V HA -0.251 3.881 4.120 0.020 0.000 0.244 200 V C 2.113 178.028 176.094 -0.298 0.000 1.042 200 V CA 2.004 64.038 62.300 -0.443 0.000 1.006 200 V CB -0.671 30.857 31.823 -0.491 0.000 0.641 200 V HN 0.294 nan 8.190 nan 0.000 0.446 201 E N 0.164 120.202 120.200 -0.271 0.000 2.265 201 E HA -0.040 4.321 4.350 0.020 0.000 0.196 201 E C 1.652 178.124 176.600 -0.214 0.000 0.996 201 E CA 0.885 57.162 56.400 -0.204 0.000 0.832 201 E CB -0.213 29.386 29.700 -0.169 0.000 0.756 201 E HN 0.736 nan 8.360 nan 0.000 0.491 202 G N 0.712 109.349 108.800 -0.272 0.000 2.140 202 G HA2 -0.289 3.683 3.960 0.020 0.000 0.211 202 G HA3 -0.289 3.683 3.960 0.020 0.000 0.211 202 G C 0.254 174.990 174.900 -0.272 0.000 1.013 202 G CA 0.306 45.233 45.100 -0.289 0.000 0.705 202 G HN 0.420 nan 8.290 nan 0.000 0.508 203 K N 0.217 120.457 120.400 -0.267 0.000 2.315 203 K HA 0.739 5.071 4.320 0.020 0.000 0.291 203 K C 1.052 177.498 176.600 -0.257 0.000 1.074 203 K CA 0.913 57.067 56.287 -0.222 0.000 0.936 203 K CB 0.803 33.184 32.500 -0.198 0.000 1.049 203 K HN 1.683 nan 8.250 nan 0.000 0.471 204 G N 0.080 108.756 108.800 -0.206 0.000 3.217 204 G HA2 0.593 4.565 3.960 0.020 0.000 0.213 204 G HA3 0.593 4.565 3.960 0.020 0.000 0.213 204 G C 0.644 175.452 174.900 -0.152 0.000 1.294 204 G CA 0.130 45.117 45.100 -0.187 0.000 0.987 204 G HN 1.089 nan 8.290 nan 0.000 0.584 205 I N -3.603 116.856 120.570 -0.185 0.000 4.592 205 I HA 0.518 4.700 4.170 0.020 0.000 0.329 205 I C -0.591 175.350 176.117 -0.295 0.000 1.309 205 I CA -0.279 60.842 61.300 -0.297 0.000 1.243 205 I CB 0.552 38.259 38.000 -0.489 0.000 1.241 205 I HN 0.061 nan 8.210 nan 0.000 0.434 206 F N 2.925 122.959 119.950 0.141 0.000 2.384 206 F HA 0.331 4.869 4.527 0.018 0.000 0.338 206 F C 1.341 177.343 175.800 0.335 0.000 1.103 206 F CA -0.276 57.879 58.000 0.258 0.000 1.157 206 F CB 0.519 39.764 39.000 0.408 0.000 1.167 206 F HN -0.094 nan 8.300 nan 0.000 0.529 207 D N 0.329 120.996 120.400 0.444 0.000 2.144 207 D HA -0.060 4.592 4.640 0.020 0.000 0.200 207 D C 0.634 177.136 176.300 0.336 0.000 0.978 207 D CA 1.311 55.504 54.000 0.323 0.000 0.833 207 D CB 0.182 41.113 40.800 0.220 0.000 0.961 207 D HN 0.486 nan 8.370 nan 0.000 0.470 208 S N -1.810 114.029 115.700 0.232 0.000 2.688 208 S HA 0.271 4.753 4.470 0.020 0.000 0.275 208 S C 0.574 174.815 174.600 -0.599 0.000 1.175 208 S CA -0.860 57.166 58.200 -0.290 0.000 0.818 208 S CB 2.259 65.372 63.200 -0.144 0.000 1.157 208 S HN -0.072 nan 8.310 nan 0.000 0.482 209 E N 0.388 119.878 120.200 -1.183 0.000 2.152 209 E HA -0.183 4.179 4.350 0.020 0.000 0.192 209 E C 1.307 177.817 176.600 -0.151 0.000 0.983 209 E CA 1.263 57.204 56.400 -0.765 0.000 0.818 209 E CB -0.132 29.033 29.700 -0.891 0.000 0.758 209 E HN 0.688 nan 8.360 nan 0.000 0.467 210 D N 0.462 120.774 120.400 -0.147 0.000 2.117 210 D HA -0.221 4.431 4.640 0.020 0.000 0.197 210 D C 1.791 178.115 176.300 0.040 0.000 0.987 210 D CA 1.012 55.000 54.000 -0.019 0.000 0.829 210 D CB 0.097 40.896 40.800 -0.001 0.000 0.961 210 D HN 0.289 nan 8.370 nan 0.000 0.460 211 E N -0.743 119.509 120.200 0.087 0.000 2.047 211 E HA -0.170 4.192 4.350 0.020 0.000 0.191 211 E C 2.153 178.763 176.600 0.016 0.000 0.987 211 E CA 0.490 57.012 56.400 0.203 0.000 0.799 211 E CB -0.296 29.624 29.700 0.368 0.000 0.752 211 E HN 0.238 nan 8.360 nan 0.000 0.449 212 F N 1.682 121.442 119.950 -0.317 0.000 2.063 212 F HA -0.273 4.264 4.527 0.017 0.000 0.298 212 F C 1.806 177.456 175.800 -0.250 0.000 1.109 212 F CA 1.666 59.175 58.000 -0.818 0.000 1.212 212 F CB -0.637 38.140 39.000 -0.371 0.000 0.973 212 F HN 0.005 nan 8.300 nan 0.000 0.480 213 L N 0.025 120.919 121.223 -0.548 0.000 2.005 213 L HA -0.207 4.144 4.340 0.020 0.000 0.207 213 L C 2.354 179.095 176.870 -0.215 0.000 1.072 213 L CA 1.934 56.477 54.840 -0.495 0.000 0.744 213 L CB -0.965 40.983 42.059 -0.184 0.000 0.895 213 L HN 0.181 nan 8.230 nan 0.000 0.433 214 D N -0.939 119.422 120.400 -0.064 0.000 2.123 214 D HA -0.296 4.356 4.640 0.020 0.000 0.196 214 D C 2.061 178.348 176.300 -0.022 0.000 0.992 214 D CA 1.311 55.349 54.000 0.064 0.000 0.833 214 D CB -0.094 40.850 40.800 0.241 0.000 0.954 214 D HN 0.288 nan 8.370 nan 0.000 0.455 215 Y N -0.614 119.449 120.300 -0.397 0.000 2.097 215 Y HA -0.194 4.367 4.550 0.018 0.000 0.282 215 Y C 1.687 177.321 175.900 -0.444 0.000 1.152 215 Y CA 1.878 59.541 58.100 -0.728 0.000 1.136 215 Y CB -0.560 37.415 38.460 -0.809 0.000 0.975 215 Y HN 0.122 nan 8.280 nan 0.000 0.498 216 W N 0.133 121.363 121.300 -0.117 0.000 2.584 216 W HA 0.048 4.725 4.660 0.027 0.000 0.264 216 W C 2.300 178.698 176.519 -0.201 0.000 1.264 216 W CA 0.526 57.752 57.345 -0.199 0.000 1.306 216 W CB -0.047 29.236 29.460 -0.296 0.000 1.110 216 W HN -0.143 nan 8.180 nan 0.000 0.606 217 R N 0.081 120.584 120.500 0.006 0.000 2.193 217 R HA -0.009 4.343 4.340 0.020 0.000 0.213 217 R C 1.005 177.307 176.300 0.004 0.000 1.055 217 R CA 0.779 56.878 56.100 -0.001 0.000 0.995 217 R CB -0.234 30.061 30.300 -0.008 0.000 0.893 217 R HN 0.221 nan 8.270 nan 0.000 0.459 218 N N -0.451 118.221 118.700 -0.047 0.000 2.187 218 N HA -0.030 4.722 4.740 0.020 0.000 0.212 218 N C -0.627 174.648 175.510 -0.392 0.000 1.152 218 N CA -0.065 52.914 53.050 -0.119 0.000 0.872 218 N CB 0.535 39.013 38.487 -0.016 0.000 1.025 218 N HN 0.084 nan 8.380 nan 0.000 0.514 219 Y N 2.784 122.744 120.300 -0.567 0.000 2.425 219 Y HA 0.002 4.566 4.550 0.023 0.000 0.331 219 Y C 0.609 176.185 175.900 -0.540 0.000 1.157 219 Y CA 0.207 57.806 58.100 -0.833 0.000 1.372 219 Y CB 0.527 38.423 38.460 -0.940 0.000 1.253 219 Y HN -0.073 nan 8.280 nan 0.000 0.536 220 E N 5.421 125.212 120.200 -0.681 0.000 2.283 220 E HA 0.198 4.560 4.350 0.020 0.000 0.271 220 E C 0.692 177.273 176.600 -0.031 0.000 1.031 220 E CA -0.508 55.710 56.400 -0.303 0.000 0.868 220 E CB 1.298 30.758 29.700 -0.399 0.000 1.094 220 E HN 0.806 nan 8.360 nan 0.000 0.401 221 R N 0.257 120.840 120.500 0.138 0.000 2.073 221 R HA -0.052 4.300 4.340 0.020 0.000 0.234 221 R C 1.180 177.580 176.300 0.167 0.000 1.134 221 R CA 1.457 57.713 56.100 0.260 0.000 0.952 221 R CB -0.269 30.135 30.300 0.174 0.000 0.850 221 R HN 0.585 nan 8.270 nan 0.000 0.433 222 T N -2.241 112.340 114.554 0.046 0.000 2.918 222 T HA 0.218 4.580 4.350 0.020 0.000 0.286 222 T C 1.180 175.851 174.700 -0.048 0.000 1.026 222 T CA -0.435 61.679 62.100 0.023 0.000 1.031 222 T CB 1.982 70.856 68.868 0.011 0.000 1.046 222 T HN 0.140 nan 8.240 nan 0.000 0.479 223 S N 1.207 116.887 115.700 -0.033 0.000 2.372 223 S HA -0.264 4.218 4.470 0.020 0.000 0.227 223 S C 2.551 177.097 174.600 -0.091 0.000 1.044 223 S CA 1.877 60.033 58.200 -0.072 0.000 1.050 223 S CB -1.741 61.443 63.200 -0.027 0.000 0.901 223 S HN 1.161 nan 8.310 nan 0.000 0.447 224 Q N 1.003 120.769 119.800 -0.057 0.000 2.197 224 Q HA -0.090 4.262 4.340 0.020 0.000 0.211 224 Q C 2.242 178.194 176.000 -0.080 0.000 0.993 224 Q CA 2.094 57.864 55.803 -0.054 0.000 0.883 224 Q CB -1.204 27.515 28.738 -0.033 0.000 0.916 224 Q HN 0.642 nan 8.270 nan 0.000 0.418 225 L N -0.576 120.582 121.223 -0.108 0.000 2.307 225 L HA 0.148 4.500 4.340 0.020 0.000 0.211 225 L C 2.474 179.206 176.870 -0.230 0.000 1.099 225 L CA 1.202 55.958 54.840 -0.141 0.000 0.816 225 L CB -0.149 41.830 42.059 -0.133 0.000 0.952 225 L HN 0.365 nan 8.230 nan 0.000 0.455 226 R N -0.306 120.021 120.500 -0.288 0.000 2.127 226 R HA -0.005 4.347 4.340 0.020 0.000 0.217 226 R C 2.250 178.381 176.300 -0.281 0.000 1.074 226 R CA 1.003 56.848 56.100 -0.425 0.000 0.991 226 R CB -0.727 29.259 30.300 -0.523 0.000 0.895 226 R HN 0.565 nan 8.270 nan 0.000 0.450 227 N N 1.420 120.018 118.700 -0.170 0.000 2.205 227 N HA -0.197 4.555 4.740 0.020 0.000 0.186 227 N C 1.515 176.981 175.510 -0.073 0.000 1.015 227 N CA 1.788 54.779 53.050 -0.098 0.000 0.862 227 N CB -1.040 37.409 38.487 -0.063 0.000 0.986 227 N HN 0.559 nan 8.380 nan 0.000 0.429 228 D N -1.201 119.148 120.400 -0.085 0.000 2.340 228 D HA 0.232 4.884 4.640 0.020 0.000 0.220 228 D C 1.517 177.797 176.300 -0.033 0.000 1.039 228 D CA 1.034 55.008 54.000 -0.042 0.000 0.866 228 D CB -0.149 40.630 40.800 -0.035 0.000 0.913 228 D HN 0.701 nan 8.370 nan 0.000 0.523 229 K N -1.829 118.500 120.400 -0.118 0.000 2.678 229 K HA 0.388 4.720 4.320 0.020 0.000 0.240 229 K C -1.053 175.485 176.600 -0.104 0.000 1.508 229 K CA -0.005 56.187 56.287 -0.159 0.000 0.824 229 K CB 1.199 33.434 32.500 -0.440 0.000 1.893 229 K HN 0.431 nan 8.250 nan 0.000 0.366 230 Y N -1.645 118.424 120.300 -0.386 0.000 2.573 230 Y HA 0.486 5.048 4.550 0.019 0.000 0.328 230 Y C -0.866 174.806 175.900 -0.379 0.000 1.170 230 Y CA -1.081 56.836 58.100 -0.306 0.000 1.078 230 Y CB 0.791 39.087 38.460 -0.273 0.000 1.341 230 Y HN 0.062 nan 8.280 nan 0.000 0.459 231 N N 1.328 120.004 118.700 -0.039 0.000 2.118 231 N HA 0.121 4.873 4.740 0.020 0.000 0.226 231 N C -1.396 174.194 175.510 0.134 0.000 1.305 231 N CA 0.247 53.246 53.050 -0.085 0.000 0.890 231 N CB 0.434 38.876 38.487 -0.075 0.000 1.118 231 N HN 0.950 nan 8.380 nan 0.000 0.511 232 N N -1.282 117.573 118.700 0.258 0.000 3.020 232 N HA 0.131 4.883 4.740 0.020 0.000 0.248 232 N C 0.376 176.088 175.510 0.336 0.000 1.480 232 N CA -0.695 52.509 53.050 0.257 0.000 0.874 232 N CB 0.455 39.017 38.487 0.124 0.000 1.433 232 N HN -0.260 nan 8.380 nan 0.000 0.530 233 I N 0.439 121.089 120.570 0.134 0.000 2.286 233 I HA -0.200 3.982 4.170 0.020 0.000 0.248 233 I C 1.909 178.147 176.117 0.202 0.000 1.115 233 I CA 2.113 63.490 61.300 0.127 0.000 1.392 233 I CB -0.668 37.220 38.000 -0.187 0.000 1.065 233 I HN 0.724 nan 8.210 nan 0.000 0.418 234 S N -0.082 115.685 115.700 0.111 0.000 2.348 234 S HA -0.227 4.255 4.470 0.020 0.000 0.221 234 S C 1.923 176.586 174.600 0.106 0.000 1.033 234 S CA 1.374 59.625 58.200 0.084 0.000 1.010 234 S CB -1.047 62.180 63.200 0.044 0.000 0.891 234 S HN 0.608 nan 8.310 nan 0.000 0.442 235 E N 0.231 120.511 120.200 0.133 0.000 2.160 235 E HA -0.180 4.182 4.350 0.020 0.000 0.195 235 E C 1.854 178.559 176.600 0.174 0.000 0.991 235 E CA 1.456 57.948 56.400 0.153 0.000 0.810 235 E CB -0.321 29.479 29.700 0.166 0.000 0.742 235 E HN 0.825 nan 8.360 nan 0.000 0.466 236 Y N 1.347 121.624 120.300 -0.039 0.000 2.184 236 Y HA -0.082 4.481 4.550 0.022 0.000 0.290 236 Y C 2.107 178.013 175.900 0.011 0.000 1.129 236 Y CA 1.326 59.192 58.100 -0.390 0.000 1.144 236 Y CB -0.061 38.018 38.460 -0.635 0.000 0.995 236 Y HN -0.223 nan 8.280 nan 0.000 0.513 237 R N 0.427 120.830 120.500 -0.161 0.000 2.120 237 R HA -0.173 4.178 4.340 0.020 0.000 0.234 237 R C 2.302 178.552 176.300 -0.083 0.000 1.123 237 R CA 1.337 57.319 56.100 -0.196 0.000 0.975 237 R CB -0.453 29.843 30.300 -0.006 0.000 0.866 237 R HN 0.460 nan 8.270 nan 0.000 0.446 238 N N -0.114 118.595 118.700 0.014 0.000 2.270 238 N HA -0.182 4.569 4.740 0.020 0.000 0.181 238 N C 1.530 177.128 175.510 0.147 0.000 1.016 238 N CA 0.873 53.972 53.050 0.081 0.000 0.870 238 N CB -0.011 38.521 38.487 0.076 0.000 0.979 238 N HN 0.281 nan 8.380 nan 0.000 0.431 239 W N 1.873 123.114 121.300 -0.099 0.000 2.388 239 W HA 0.052 4.725 4.660 0.022 0.000 0.294 239 W C 1.924 178.352 176.519 -0.151 0.000 1.212 239 W CA 0.835 58.124 57.345 -0.093 0.000 1.271 239 W CB -0.362 29.035 29.460 -0.105 0.000 1.126 239 W HN -0.044 nan 8.180 nan 0.000 0.535 240 I N -0.371 120.001 120.570 -0.329 0.000 2.202 240 I HA -0.321 3.861 4.170 0.020 0.000 0.242 240 I C 2.424 178.353 176.117 -0.314 0.000 1.091 240 I CA 1.767 62.781 61.300 -0.476 0.000 1.368 240 I CB -1.036 36.734 38.000 -0.383 0.000 1.058 240 I HN 0.042 nan 8.210 nan 0.000 0.410 241 Y N 2.469 122.625 120.300 -0.240 0.000 2.114 241 Y HA -0.309 4.252 4.550 0.019 0.000 0.282 241 Y C 2.584 178.382 175.900 -0.170 0.000 1.165 241 Y CA 1.677 59.678 58.100 -0.165 0.000 1.148 241 Y CB -0.387 38.009 38.460 -0.107 0.000 0.972 241 Y HN -0.003 nan 8.280 nan 0.000 0.504 242 R N 0.112 120.452 120.500 -0.266 0.000 2.249 242 R HA 0.022 4.374 4.340 0.020 0.000 0.230 242 R C 1.397 177.472 176.300 -0.375 0.000 1.121 242 R CA 0.940 56.856 56.100 -0.308 0.000 0.997 242 R CB -0.548 29.695 30.300 -0.094 0.000 0.867 242 R HN 0.631 nan 8.270 nan 0.000 0.465 243 G N 0.964 109.501 108.800 -0.439 0.000 2.145 243 G HA2 -0.279 3.693 3.960 0.020 0.000 0.176 243 G HA3 -0.279 3.693 3.960 0.020 0.000 0.176 243 G C -0.138 174.456 174.900 -0.509 0.000 1.013 243 G CA -0.249 44.608 45.100 -0.405 0.000 0.689 243 G HN 0.301 nan 8.290 nan 0.000 0.506 244 R N -1.934 118.030 120.500 -0.892 0.000 3.405 244 R HA -0.140 4.212 4.340 0.020 0.000 0.258 244 R C 0.807 176.778 176.300 -0.548 0.000 1.030 244 R CA 2.224 57.484 56.100 -1.399 0.000 0.691 244 R CB -2.303 27.350 30.300 -1.078 0.000 1.093 244 R HN 1.688 nan 8.270 nan 0.000 0.448 245 K N 0.000 120.179 120.400 -0.368 0.000 2.780 245 K HA 0.000 4.332 4.320 0.020 0.000 0.191 245 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 245 K CB 0.000 32.435 32.500 -0.109 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543