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 1y8i_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.090 176.094 -0.007 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 2 L N 3.566 124.790 121.223 0.001 0.000 2.326 2 L HA 0.594 4.934 4.340 0.000 0.000 0.278 2 L C 1.054 177.923 176.870 -0.001 0.000 1.092 2 L CA 0.595 55.441 54.840 0.011 0.000 0.810 2 L CB 1.587 43.662 42.059 0.027 0.000 1.153 2 L HN 1.032 nan 8.230 nan 0.000 0.439 3 S N 2.401 118.099 115.700 -0.002 0.000 2.607 3 S HA 0.505 4.975 4.470 0.000 0.000 0.272 3 S C 1.134 175.728 174.600 -0.011 0.000 1.166 3 S CA 0.024 58.219 58.200 -0.008 0.000 1.021 3 S CB 0.935 64.130 63.200 -0.008 0.000 1.113 3 S HN 0.627 nan 8.310 nan 0.000 0.531 4 A N 0.312 123.125 122.820 -0.012 0.000 1.898 4 A HA 0.368 4.688 4.320 0.000 0.000 0.214 4 A C 2.358 179.933 177.584 -0.016 0.000 1.183 4 A CA 1.282 53.310 52.037 -0.015 0.000 0.622 4 A CB -1.685 17.306 19.000 -0.014 0.000 0.824 4 A HN 1.243 nan 8.150 nan 0.000 0.444 5 A N 0.105 122.917 122.820 -0.013 0.000 1.972 5 A HA -0.184 4.136 4.320 0.000 0.000 0.219 5 A C 1.735 179.311 177.584 -0.014 0.000 1.169 5 A CA 1.860 53.889 52.037 -0.013 0.000 0.635 5 A CB -0.482 18.510 19.000 -0.012 0.000 0.810 5 A HN 0.471 nan 8.150 nan 0.000 0.446 6 D N -0.229 120.164 120.400 -0.011 0.000 2.123 6 D HA -0.082 4.558 4.640 0.000 0.000 0.200 6 D C 1.909 178.194 176.300 -0.026 0.000 0.976 6 D CA 1.210 55.205 54.000 -0.008 0.000 0.831 6 D CB -0.232 40.572 40.800 0.007 0.000 0.974 6 D HN 0.496 nan 8.370 nan 0.000 0.469 7 K N 0.163 120.544 120.400 -0.031 0.000 2.097 7 K HA -0.059 4.261 4.320 0.000 0.000 0.206 7 K C 2.148 178.713 176.600 -0.059 0.000 1.049 7 K CA 1.003 57.257 56.287 -0.056 0.000 0.933 7 K CB -0.159 32.315 32.500 -0.044 0.000 0.717 7 K HN -0.010 nan 8.250 nan 0.000 0.442 8 T N 1.110 115.642 114.554 -0.037 0.000 2.821 8 T HA -0.080 4.270 4.350 0.000 0.000 0.267 8 T C 1.508 176.195 174.700 -0.022 0.000 1.046 8 T CA 1.256 63.339 62.100 -0.028 0.000 1.139 8 T CB -0.246 68.611 68.868 -0.018 0.000 0.871 8 T HN 0.317 nan 8.240 nan 0.000 0.454 9 N N 0.226 118.914 118.700 -0.020 0.000 2.120 9 N HA -0.090 4.650 4.740 0.000 0.000 0.188 9 N C 1.845 177.351 175.510 -0.006 0.000 1.024 9 N CA 0.992 54.038 53.050 -0.007 0.000 0.852 9 N CB -0.091 38.394 38.487 -0.004 0.000 1.003 9 N HN 0.133 nan 8.380 nan 0.000 0.424 10 V N 1.598 121.478 119.914 -0.056 0.000 2.270 10 V HA -0.218 3.902 4.120 0.000 0.000 0.245 10 V C 1.925 177.969 176.094 -0.082 0.000 1.043 10 V CA 1.633 63.853 62.300 -0.133 0.000 1.014 10 V CB -0.415 31.186 31.823 -0.369 0.000 0.645 10 V HN 0.266 nan 8.190 nan 0.000 0.447 11 K N 0.348 120.697 120.400 -0.085 0.000 2.209 11 K HA -0.091 4.229 4.320 0.000 0.000 0.204 11 K C 2.199 178.829 176.600 0.049 0.000 1.048 11 K CA 1.383 57.655 56.287 -0.025 0.000 0.940 11 K CB -0.333 32.141 32.500 -0.044 0.000 0.729 11 K HN 0.503 nan 8.250 nan 0.000 0.451 12 A N 1.311 124.154 122.820 0.038 0.000 1.874 12 A HA 0.051 4.371 4.320 0.000 0.000 0.214 12 A C 2.361 179.994 177.584 0.083 0.000 1.189 12 A CA 1.311 53.378 52.037 0.050 0.000 0.615 12 A CB -0.546 18.472 19.000 0.030 0.000 0.830 12 A HN 0.272 nan 8.150 nan 0.000 0.443 13 A N -1.564 121.322 122.820 0.109 0.000 1.902 13 A HA -0.178 4.142 4.320 0.000 0.000 0.217 13 A C 2.109 179.806 177.584 0.188 0.000 1.181 13 A CA 1.225 53.352 52.037 0.149 0.000 0.623 13 A CB -0.874 18.237 19.000 0.186 0.000 0.818 13 A HN 0.802 nan 8.150 nan 0.000 0.443 14 W N 0.574 121.873 121.300 -0.003 0.000 2.465 14 W HA -0.111 4.549 4.660 -0.000 0.000 0.268 14 W C 2.478 179.004 176.519 0.011 0.000 1.242 14 W CA 1.384 58.733 57.345 0.006 0.000 1.248 14 W CB -0.031 29.398 29.460 -0.050 0.000 1.118 14 W HN 0.466 nan 8.180 nan 0.000 0.587 15 S N 0.755 116.525 115.700 0.116 0.000 2.399 15 S HA -0.191 4.279 4.470 0.000 0.000 0.231 15 S C 1.686 176.269 174.600 -0.029 0.000 1.022 15 S CA 1.536 59.757 58.200 0.035 0.000 0.983 15 S CB -0.062 63.163 63.200 0.041 0.000 0.803 15 S HN 0.042 nan 8.310 nan 0.000 0.480 16 K N 0.848 121.239 120.400 -0.014 0.000 2.103 16 K HA 0.145 4.465 4.320 0.000 0.000 0.204 16 K C 1.915 178.481 176.600 -0.057 0.000 1.052 16 K CA 0.976 57.257 56.287 -0.011 0.000 0.945 16 K CB -0.734 31.788 32.500 0.038 0.000 0.722 16 K HN 0.244 nan 8.250 nan 0.000 0.443 17 V N 0.058 119.855 119.914 -0.195 0.000 2.343 17 V HA -0.157 3.963 4.120 0.000 0.000 0.247 17 V C 1.675 177.567 176.094 -0.336 0.000 1.051 17 V CA 1.641 63.755 62.300 -0.309 0.000 1.036 17 V CB -1.275 29.998 31.823 -0.918 0.000 0.654 17 V HN 0.601 nan 8.190 nan 0.000 0.451 18 G N 0.364 108.966 108.800 -0.330 0.000 2.651 18 G HA2 -0.326 3.634 3.960 0.000 0.000 0.315 18 G HA3 -0.326 3.634 3.960 0.000 0.000 0.315 18 G C 0.904 175.595 174.900 -0.348 0.000 1.258 18 G CA 0.353 45.285 45.100 -0.281 0.000 1.002 18 G HN 1.131 nan 8.290 nan 0.000 0.551 19 G N -1.086 107.440 108.800 -0.456 0.000 3.383 19 G HA2 0.415 4.375 3.960 0.000 0.000 0.251 19 G HA3 0.415 4.375 3.960 0.000 0.000 0.251 19 G C 0.767 175.350 174.900 -0.529 0.000 1.203 19 G CA 0.957 45.801 45.100 -0.427 0.000 0.852 19 G HN 0.699 nan 8.290 nan 0.000 0.531 20 H N -0.028 118.780 119.070 -0.437 0.000 2.549 20 H HA 0.328 4.884 4.556 0.000 0.000 0.279 20 H C 2.260 177.068 175.328 -0.867 0.000 1.018 20 H CA 0.147 55.764 56.048 -0.719 0.000 1.175 20 H CB 0.425 29.570 29.762 -1.029 0.000 1.485 20 H HN 0.348 nan 8.280 nan 0.000 0.543 21 A N 0.867 123.427 122.820 -0.434 0.000 1.917 21 A HA -0.147 4.173 4.320 0.000 0.000 0.219 21 A C 2.714 180.242 177.584 -0.093 0.000 1.182 21 A CA 1.816 53.715 52.037 -0.230 0.000 0.633 21 A CB -1.056 17.938 19.000 -0.011 0.000 0.819 21 A HN 0.452 nan 8.150 nan 0.000 0.448 22 G N -0.628 108.115 108.800 -0.094 0.000 2.421 22 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 22 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 22 G C 1.429 176.304 174.900 -0.041 0.000 1.171 22 G CA 1.014 46.094 45.100 -0.035 0.000 0.775 22 G HN 0.663 nan 8.290 nan 0.000 0.543 23 E N -0.336 119.790 120.200 -0.123 0.000 2.058 23 E HA -0.162 4.188 4.350 0.000 0.000 0.194 23 E C 2.300 178.921 176.600 0.036 0.000 0.997 23 E CA 1.145 57.493 56.400 -0.087 0.000 0.801 23 E CB -0.254 29.331 29.700 -0.191 0.000 0.746 23 E HN 0.502 nan 8.360 nan 0.000 0.450 24 Y N 0.337 120.583 120.300 -0.091 0.000 2.274 24 Y HA -0.078 4.472 4.550 0.000 0.000 0.290 24 Y C 2.481 178.375 175.900 -0.010 0.000 1.145 24 Y CA 0.970 59.023 58.100 -0.078 0.000 1.203 24 Y CB -1.250 37.153 38.460 -0.096 0.000 0.984 24 Y HN 0.080 nan 8.280 nan 0.000 0.533 25 G N -0.461 108.436 108.800 0.162 0.000 2.402 25 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 25 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 25 G C 1.972 176.921 174.900 0.082 0.000 1.162 25 G CA 1.044 46.215 45.100 0.117 0.000 0.777 25 G HN 0.449 nan 8.290 nan 0.000 0.539 26 A N 0.652 123.519 122.820 0.079 0.000 1.902 26 A HA -0.020 4.300 4.320 0.000 0.000 0.217 26 A C 2.143 179.763 177.584 0.060 0.000 1.181 26 A CA 2.021 54.102 52.037 0.075 0.000 0.623 26 A CB -0.447 18.593 19.000 0.067 0.000 0.818 26 A HN 0.469 nan 8.150 nan 0.000 0.443 27 E N -0.221 120.022 120.200 0.072 0.000 2.072 27 E HA -0.088 4.262 4.350 0.000 0.000 0.191 27 E C 2.164 178.775 176.600 0.018 0.000 0.985 27 E CA 0.916 57.352 56.400 0.059 0.000 0.801 27 E CB -0.253 29.510 29.700 0.104 0.000 0.750 27 E HN 0.535 nan 8.360 nan 0.000 0.452 28 A N 1.165 123.996 122.820 0.019 0.000 1.865 28 A HA -0.204 4.116 4.320 0.000 0.000 0.217 28 A C 2.202 179.730 177.584 -0.094 0.000 1.191 28 A CA 1.435 53.456 52.037 -0.026 0.000 0.623 28 A CB -0.828 18.173 19.000 0.002 0.000 0.826 28 A HN 0.318 nan 8.150 nan 0.000 0.444 29 L N -0.960 120.196 121.223 -0.113 0.000 2.046 29 L HA -0.217 4.123 4.340 0.000 0.000 0.208 29 L C 2.682 179.374 176.870 -0.296 0.000 1.077 29 L CA 1.885 56.543 54.840 -0.304 0.000 0.747 29 L CB -0.509 41.462 42.059 -0.148 0.000 0.896 29 L HN 0.647 nan 8.230 nan 0.000 0.432 30 E N 0.356 120.527 120.200 -0.049 0.000 2.106 30 E HA -0.217 4.133 4.350 0.000 0.000 0.192 30 E C 2.351 178.945 176.600 -0.009 0.000 0.984 30 E CA 0.946 57.361 56.400 0.025 0.000 0.806 30 E CB 0.126 29.829 29.700 0.005 0.000 0.750 30 E HN 0.346 nan 8.360 nan 0.000 0.458 31 R N -0.117 120.363 120.500 -0.034 0.000 2.092 31 R HA -0.062 4.278 4.340 0.000 0.000 0.231 31 R C 2.509 178.828 176.300 0.032 0.000 1.119 31 R CA 1.525 57.621 56.100 -0.006 0.000 0.970 31 R CB -0.246 30.045 30.300 -0.015 0.000 0.864 31 R HN 0.329 nan 8.270 nan 0.000 0.440 32 M N -0.083 119.489 119.600 -0.046 0.000 2.132 32 M HA -0.143 4.337 4.480 0.000 0.000 0.263 32 M C 1.248 177.574 176.300 0.043 0.000 1.065 32 M CA 1.729 57.035 55.300 0.010 0.000 1.122 32 M CB 0.022 32.456 32.600 -0.276 0.000 1.365 32 M HN 0.018 nan 8.290 nan 0.000 0.411 33 F N 0.162 120.138 119.950 0.045 0.000 2.234 33 F HA -0.151 4.376 4.527 0.000 0.000 0.299 33 F C 1.897 177.704 175.800 0.011 0.000 1.087 33 F CA 0.983 58.989 58.000 0.009 0.000 1.340 33 F CB -0.779 38.175 39.000 -0.077 0.000 1.031 33 F HN 0.150 nan 8.300 nan 0.000 0.500 34 L N -0.843 120.475 121.223 0.157 0.000 2.249 34 L HA 0.165 4.505 4.340 0.000 0.000 0.207 34 L C 2.597 179.451 176.870 -0.027 0.000 1.090 34 L CA 1.390 56.270 54.840 0.067 0.000 0.802 34 L CB -1.362 40.723 42.059 0.044 0.000 0.947 34 L HN 0.110 nan 8.230 nan 0.000 0.453 35 G N -1.486 107.266 108.800 -0.079 0.000 2.430 35 G HA2 -0.114 3.846 3.960 0.000 0.000 0.216 35 G HA3 -0.114 3.846 3.960 0.000 0.000 0.216 35 G C 0.109 174.505 174.900 -0.840 0.000 1.146 35 G CA 0.171 45.006 45.100 -0.442 0.000 0.793 35 G HN 0.260 nan 8.290 nan 0.000 0.537 36 F N -0.180 119.804 119.950 0.056 0.000 2.872 36 F HA 0.377 4.904 4.527 0.000 0.000 0.365 36 F C -1.953 173.908 175.800 0.102 0.000 1.296 36 F CA -2.251 55.788 58.000 0.065 0.000 1.199 36 F CB 1.964 40.994 39.000 0.049 0.000 1.687 36 F HN -0.125 nan 8.300 nan 0.000 0.604 37 P HA -0.205 nan 4.420 nan 0.000 0.218 37 P C 1.742 179.159 177.300 0.195 0.000 1.150 37 P CA 1.832 65.035 63.100 0.172 0.000 0.841 37 P CB 0.162 31.920 31.700 0.096 0.000 0.784 38 T N -0.877 113.793 114.554 0.194 0.000 2.737 38 T HA -0.192 4.158 4.350 0.000 0.000 0.269 38 T C 1.757 176.597 174.700 0.234 0.000 1.040 38 T CA 2.193 64.397 62.100 0.172 0.000 1.142 38 T CB -1.294 67.671 68.868 0.161 0.000 0.861 38 T HN 0.395 nan 8.240 nan 0.000 0.456 39 T N 0.476 115.222 114.554 0.320 0.000 2.897 39 T HA -0.069 4.281 4.350 0.000 0.000 0.271 39 T C 1.739 176.793 174.700 0.591 0.000 1.084 39 T CA 0.953 63.321 62.100 0.446 0.000 1.123 39 T CB -0.322 68.730 68.868 0.307 0.000 0.865 39 T HN 0.401 nan 8.240 nan 0.000 0.496 40 K N 0.641 121.299 120.400 0.430 0.000 2.147 40 K HA -0.062 4.258 4.320 0.000 0.000 0.205 40 K C 2.517 179.240 176.600 0.205 0.000 1.049 40 K CA 1.489 57.929 56.287 0.254 0.000 0.936 40 K CB -0.533 31.999 32.500 0.053 0.000 0.722 40 K HN 0.363 nan 8.250 nan 0.000 0.446 41 T N 0.665 115.289 114.554 0.118 0.000 2.721 41 T HA -0.200 4.150 4.350 0.000 0.000 0.268 41 T C 1.320 175.947 174.700 -0.123 0.000 1.038 41 T CA 1.520 63.585 62.100 -0.058 0.000 1.145 41 T CB -0.338 68.404 68.868 -0.210 0.000 0.858 41 T HN 0.260 nan 8.240 nan 0.000 0.459 42 Y N -0.549 119.771 120.300 0.034 0.000 2.571 42 Y HA 0.169 4.720 4.550 0.000 0.000 0.294 42 Y C 0.512 176.106 175.900 -0.510 0.000 1.141 42 Y CA 0.088 58.058 58.100 -0.217 0.000 1.308 42 Y CB -0.150 38.125 38.460 -0.309 0.000 1.002 42 Y HN 0.190 nan 8.280 nan 0.000 0.551 43 F N -0.769 119.137 119.950 -0.074 0.000 2.597 43 F HA 0.358 4.885 4.527 0.000 0.000 0.336 43 F C -1.993 173.680 175.800 -0.212 0.000 1.432 43 F CA -2.664 55.101 58.000 -0.390 0.000 1.120 43 F CB 0.544 39.109 39.000 -0.725 0.000 1.253 43 F HN -0.105 nan 8.300 nan 0.000 0.546 44 P HA -0.165 nan 4.420 nan 0.000 0.220 44 P C 1.334 178.769 177.300 0.226 0.000 1.148 44 P CA 1.473 64.669 63.100 0.161 0.000 0.803 44 P CB -0.082 31.700 31.700 0.137 0.000 0.782 45 H N -3.388 115.773 119.070 0.152 0.000 2.539 45 H HA 0.195 4.751 4.556 0.000 0.000 0.269 45 H C 0.281 175.815 175.328 0.344 0.000 0.980 45 H CA -0.421 55.752 56.048 0.208 0.000 1.152 45 H CB -0.810 29.071 29.762 0.199 0.000 1.407 45 H HN 0.049 nan 8.280 nan 0.000 0.564 46 F N 1.973 121.761 119.950 -0.270 0.000 2.378 46 F HA 0.246 4.773 4.527 0.000 0.000 0.325 46 F C 0.550 176.266 175.800 -0.141 0.000 1.097 46 F CA -1.498 56.376 58.000 -0.211 0.000 1.079 46 F CB 1.102 39.956 39.000 -0.244 0.000 1.240 46 F HN -0.020 nan 8.300 nan 0.000 0.519 47 D N 2.213 122.608 120.400 -0.007 0.000 2.396 47 D HA 0.190 4.830 4.640 0.000 0.000 0.225 47 D C 0.035 176.303 176.300 -0.054 0.000 1.121 47 D CA -0.186 53.794 54.000 -0.033 0.000 0.853 47 D CB 0.503 41.272 40.800 -0.051 0.000 1.043 47 D HN 0.180 nan 8.370 nan 0.000 0.500 48 L N 2.923 124.088 121.223 -0.096 0.000 2.653 48 L HA 0.110 4.450 4.340 0.000 0.000 0.232 48 L C 1.001 177.811 176.870 -0.100 0.000 1.169 48 L CA 0.067 54.792 54.840 -0.192 0.000 0.951 48 L CB -1.877 39.955 42.059 -0.378 0.000 1.181 48 L HN 0.341 nan 8.230 nan 0.000 0.460 49 S N -1.397 114.291 115.700 -0.020 0.000 2.596 49 S HA 0.126 4.596 4.470 0.000 0.000 0.260 49 S C 0.188 174.837 174.600 0.082 0.000 1.336 49 S CA -0.303 57.941 58.200 0.073 0.000 0.993 49 S CB 0.313 63.551 63.200 0.063 0.000 0.923 49 S HN 0.342 nan 8.310 nan 0.000 0.567 50 H N 0.356 119.427 119.070 0.002 0.000 2.886 50 H HA 0.443 4.999 4.556 0.000 0.000 0.329 50 H C 1.599 176.935 175.328 0.014 0.000 1.044 50 H CA 1.097 57.154 56.048 0.015 0.000 1.456 50 H CB 0.016 29.786 29.762 0.014 0.000 1.464 50 H HN 1.110 nan 8.280 nan 0.000 0.573 51 G N 2.329 111.178 108.800 0.083 0.000 2.162 51 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 51 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 51 G C 0.605 175.526 174.900 0.035 0.000 0.976 51 G CA 0.390 45.525 45.100 0.059 0.000 0.655 51 G HN 0.839 nan 8.290 nan 0.000 0.533 52 S N 0.102 115.816 115.700 0.024 0.000 2.593 52 S HA 0.426 4.896 4.470 0.000 0.000 0.300 52 S C 1.873 176.472 174.600 -0.002 0.000 1.267 52 S CA 0.768 58.970 58.200 0.002 0.000 1.065 52 S CB 0.787 63.977 63.200 -0.017 0.000 0.807 52 S HN 1.706 nan 8.310 nan 0.000 0.499 53 A N 4.171 126.981 122.820 -0.016 0.000 2.066 53 A HA -0.047 4.273 4.320 0.000 0.000 0.218 53 A C 2.119 179.680 177.584 -0.039 0.000 1.157 53 A CA 1.376 53.403 52.037 -0.017 0.000 0.670 53 A CB -0.526 18.461 19.000 -0.022 0.000 0.804 53 A HN 0.950 nan 8.150 nan 0.000 0.453 54 Q N -0.517 119.229 119.800 -0.090 0.000 2.123 54 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 54 Q C 1.899 177.857 176.000 -0.070 0.000 0.966 54 Q CA 1.561 57.244 55.803 -0.201 0.000 0.845 54 Q CB -0.078 28.416 28.738 -0.407 0.000 0.907 54 Q HN 0.456 nan 8.270 nan 0.000 0.439 55 V N 0.874 120.812 119.914 0.039 0.000 2.453 55 V HA -0.230 3.890 4.120 0.000 0.000 0.247 55 V C 1.952 178.143 176.094 0.161 0.000 1.048 55 V CA 1.716 64.122 62.300 0.176 0.000 1.049 55 V CB -0.340 31.571 31.823 0.146 0.000 0.672 55 V HN 0.283 nan 8.190 nan 0.000 0.457 56 K N 0.462 120.914 120.400 0.088 0.000 2.057 56 K HA -0.105 4.215 4.320 0.000 0.000 0.207 56 K C 2.326 178.975 176.600 0.082 0.000 1.049 56 K CA 1.460 57.791 56.287 0.073 0.000 0.931 56 K CB -0.424 32.100 32.500 0.040 0.000 0.714 56 K HN 0.466 nan 8.250 nan 0.000 0.440 57 A N 0.875 123.743 122.820 0.080 0.000 1.877 57 A HA -0.235 4.085 4.320 0.000 0.000 0.216 57 A C 1.987 179.662 177.584 0.151 0.000 1.186 57 A CA 1.875 53.963 52.037 0.086 0.000 0.620 57 A CB -0.803 18.229 19.000 0.053 0.000 0.822 57 A HN 0.356 nan 8.150 nan 0.000 0.443 58 H N -0.415 118.737 119.070 0.137 0.000 2.353 58 H HA -0.016 4.540 4.556 0.000 0.000 0.300 58 H C 2.205 177.638 175.328 0.174 0.000 1.090 58 H CA 1.794 57.978 56.048 0.228 0.000 1.327 58 H CB -0.613 29.403 29.762 0.423 0.000 1.383 58 H HN 0.363 nan 8.280 nan 0.000 0.508 59 G N 0.119 109.016 108.800 0.162 0.000 2.475 59 G HA2 -0.361 3.599 3.960 0.000 0.000 0.220 59 G HA3 -0.361 3.599 3.960 0.000 0.000 0.220 59 G C 1.768 176.687 174.900 0.033 0.000 1.125 59 G CA 1.213 46.361 45.100 0.080 0.000 0.755 59 G HN 0.349 nan 8.290 nan 0.000 0.565 60 K N 0.771 121.192 120.400 0.036 0.000 2.057 60 K HA 0.006 4.326 4.320 0.000 0.000 0.206 60 K C 2.522 179.132 176.600 0.016 0.000 1.050 60 K CA 0.966 57.269 56.287 0.027 0.000 0.935 60 K CB -0.092 32.426 32.500 0.030 0.000 0.715 60 K HN 0.099 nan 8.250 nan 0.000 0.439 61 K N 0.156 120.545 120.400 -0.019 0.000 2.026 61 K HA -0.089 4.231 4.320 0.000 0.000 0.208 61 K C 2.091 178.672 176.600 -0.032 0.000 1.048 61 K CA 1.521 57.789 56.287 -0.031 0.000 0.929 61 K CB -0.666 31.786 32.500 -0.081 0.000 0.713 61 K HN 0.047 nan 8.250 nan 0.000 0.439 62 V N 1.067 120.930 119.914 -0.086 0.000 2.343 62 V HA -0.191 3.929 4.120 0.000 0.000 0.247 62 V C 2.547 178.687 176.094 0.076 0.000 1.051 62 V CA 2.185 64.475 62.300 -0.016 0.000 1.036 62 V CB -1.260 30.551 31.823 -0.020 0.000 0.654 62 V HN 0.440 nan 8.190 nan 0.000 0.451 63 G N -0.171 108.690 108.800 0.101 0.000 2.446 63 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 63 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 63 G C 1.266 176.292 174.900 0.210 0.000 1.168 63 G CA 1.086 46.301 45.100 0.191 0.000 0.771 63 G HN 0.495 nan 8.290 nan 0.000 0.551 64 D N 1.032 121.508 120.400 0.125 0.000 2.117 64 D HA -0.055 4.585 4.640 0.000 0.000 0.197 64 D C 2.839 179.200 176.300 0.103 0.000 0.987 64 D CA 1.227 55.296 54.000 0.116 0.000 0.829 64 D CB -0.493 40.350 40.800 0.072 0.000 0.961 64 D HN 0.300 nan 8.370 nan 0.000 0.460 65 A N 0.649 123.514 122.820 0.074 0.000 1.940 65 A HA -0.137 4.183 4.320 0.000 0.000 0.219 65 A C 2.380 179.984 177.584 0.033 0.000 1.176 65 A CA 0.956 53.018 52.037 0.042 0.000 0.631 65 A CB -0.700 18.317 19.000 0.027 0.000 0.814 65 A HN 0.222 nan 8.150 nan 0.000 0.446 66 L N -1.115 120.146 121.223 0.063 0.000 2.179 66 L HA -0.092 4.248 4.340 0.000 0.000 0.208 66 L C 2.605 179.395 176.870 -0.133 0.000 1.096 66 L CA 1.473 56.308 54.840 -0.009 0.000 0.779 66 L CB -0.569 41.511 42.059 0.036 0.000 0.922 66 L HN 0.318 nan 8.230 nan 0.000 0.443 67 T N 0.220 114.824 114.554 0.084 0.000 2.867 67 T HA -0.121 4.230 4.350 0.000 0.000 0.268 67 T C 1.876 176.603 174.700 0.045 0.000 1.057 67 T CA 0.694 62.876 62.100 0.136 0.000 1.136 67 T CB -0.014 69.074 68.868 0.367 0.000 0.874 67 T HN 0.133 nan 8.240 nan 0.000 0.466 68 L N 1.327 122.587 121.223 0.062 0.000 2.072 68 L HA 0.060 4.400 4.340 0.000 0.000 0.205 68 L C 2.682 179.614 176.870 0.104 0.000 1.079 68 L CA 1.887 56.775 54.840 0.080 0.000 0.752 68 L CB -1.348 40.724 42.059 0.022 0.000 0.906 68 L HN 0.255 nan 8.230 nan 0.000 0.436 69 A N -0.553 122.293 122.820 0.042 0.000 1.902 69 A HA -0.154 4.166 4.320 0.000 0.000 0.217 69 A C 2.235 179.865 177.584 0.077 0.000 1.181 69 A CA 1.779 53.869 52.037 0.088 0.000 0.623 69 A CB -0.832 18.241 19.000 0.122 0.000 0.818 69 A HN 0.320 nan 8.150 nan 0.000 0.443 70 V N -0.222 119.624 119.914 -0.114 0.000 2.720 70 V HA -0.144 3.976 4.120 0.000 0.000 0.256 70 V C 2.511 178.533 176.094 -0.121 0.000 1.082 70 V CA 1.707 63.828 62.300 -0.297 0.000 1.101 70 V CB -1.005 30.483 31.823 -0.558 0.000 0.693 70 V HN 0.634 nan 8.190 nan 0.000 0.479 71 G N -1.433 107.372 108.800 0.008 0.000 2.777 71 G HA2 -0.073 3.887 3.960 0.000 0.000 0.211 71 G HA3 -0.073 3.887 3.960 0.000 0.000 0.211 71 G C 0.537 175.293 174.900 -0.240 0.000 1.149 71 G CA 0.074 45.145 45.100 -0.049 0.000 0.785 71 G HN 0.665 nan 8.290 nan 0.000 0.536 72 H N -0.418 118.632 119.070 -0.034 0.000 2.674 72 H HA 0.340 4.896 4.556 0.000 0.000 0.235 72 H C 1.445 176.762 175.328 -0.018 0.000 1.330 72 H CA -0.583 55.452 56.048 -0.021 0.000 1.052 72 H CB 0.248 30.003 29.762 -0.012 0.000 1.954 72 H HN 0.072 nan 8.280 nan 0.000 0.566 73 L N -0.576 120.668 121.223 0.035 0.000 2.131 73 L HA -0.147 4.193 4.340 0.000 0.000 0.210 73 L C 0.993 177.875 176.870 0.020 0.000 1.092 73 L CA 1.471 56.327 54.840 0.026 0.000 0.759 73 L CB -0.017 42.026 42.059 -0.028 0.000 0.903 73 L HN 0.349 nan 8.230 nan 0.000 0.435 74 D N -0.905 119.500 120.400 0.008 0.000 2.348 74 D HA -0.103 4.537 4.640 0.000 0.000 0.216 74 D C 0.439 176.748 176.300 0.014 0.000 0.970 74 D CA 0.869 54.870 54.000 0.002 0.000 0.889 74 D CB 0.106 40.899 40.800 -0.011 0.000 0.912 74 D HN 0.141 nan 8.370 nan 0.000 0.524 75 D N -0.508 119.916 120.400 0.040 0.000 2.978 75 D HA 0.084 4.724 4.640 0.000 0.000 0.268 75 D C 0.860 177.175 176.300 0.026 0.000 1.252 75 D CA -0.178 53.841 54.000 0.032 0.000 0.771 75 D CB -0.167 40.664 40.800 0.053 0.000 1.361 75 D HN -0.049 nan 8.370 nan 0.000 0.558 76 L N 0.743 121.959 121.223 -0.010 0.000 2.046 76 L HA 0.012 4.352 4.340 0.000 0.000 0.208 76 L C -0.616 176.195 176.870 -0.098 0.000 1.077 76 L CA 1.131 55.944 54.840 -0.045 0.000 0.747 76 L CB -1.238 40.777 42.059 -0.073 0.000 0.896 76 L HN 0.241 nan 8.230 nan 0.000 0.432 77 P HA -0.161 nan 4.420 nan 0.000 0.216 77 P C 1.559 178.858 177.300 -0.000 0.000 1.153 77 P CA 1.817 64.797 63.100 -0.199 0.000 0.858 77 P CB -0.137 31.439 31.700 -0.206 0.000 0.789 78 G N -0.321 108.484 108.800 0.008 0.000 2.395 78 G HA2 -0.134 3.826 3.960 0.000 0.000 0.214 78 G HA3 -0.134 3.826 3.960 0.000 0.000 0.214 78 G C 1.622 176.518 174.900 -0.006 0.000 1.177 78 G CA 0.753 45.872 45.100 0.032 0.000 0.794 78 G HN 0.305 nan 8.290 nan 0.000 0.532 79 A N 0.116 122.899 122.820 -0.062 0.000 2.015 79 A HA 0.269 4.589 4.320 0.000 0.000 0.219 79 A C 2.042 179.563 177.584 -0.106 0.000 1.163 79 A CA 0.741 52.674 52.037 -0.172 0.000 0.646 79 A CB -0.192 18.591 19.000 -0.363 0.000 0.806 79 A HN 0.341 nan 8.150 nan 0.000 0.448 80 L N -1.002 120.193 121.223 -0.047 0.000 2.769 80 L HA 0.128 4.468 4.340 0.000 0.000 0.240 80 L C 2.137 179.045 176.870 0.063 0.000 1.163 80 L CA 0.264 55.095 54.840 -0.015 0.000 0.962 80 L CB 0.091 42.120 42.059 -0.050 0.000 1.258 80 L HN 0.372 nan 8.230 nan 0.000 0.513 81 S N 1.604 117.360 115.700 0.093 0.000 2.378 81 S HA -0.258 4.212 4.470 0.000 0.000 0.229 81 S C 1.775 176.424 174.600 0.082 0.000 1.052 81 S CA 2.533 60.819 58.200 0.143 0.000 1.084 81 S CB -0.070 63.188 63.200 0.097 0.000 0.950 81 S HN 0.732 nan 8.310 nan 0.000 0.440 82 D N 0.998 121.432 120.400 0.057 0.000 2.144 82 D HA -0.099 4.541 4.640 0.000 0.000 0.199 82 D C 1.974 178.325 176.300 0.085 0.000 0.984 82 D CA 0.720 54.754 54.000 0.057 0.000 0.834 82 D CB -0.746 40.083 40.800 0.048 0.000 0.955 82 D HN 0.358 nan 8.370 nan 0.000 0.465 83 L N 0.868 122.150 121.223 0.098 0.000 2.131 83 L HA -0.088 4.252 4.340 0.000 0.000 0.210 83 L C 2.639 179.627 176.870 0.197 0.000 1.092 83 L CA 1.264 56.204 54.840 0.167 0.000 0.759 83 L CB -1.553 40.562 42.059 0.093 0.000 0.903 83 L HN 0.227 nan 8.230 nan 0.000 0.435 84 S N 0.317 116.083 115.700 0.109 0.000 2.356 84 S HA -0.212 4.258 4.470 0.000 0.000 0.223 84 S C 1.728 176.303 174.600 -0.042 0.000 1.032 84 S CA 1.769 60.013 58.200 0.073 0.000 1.005 84 S CB -0.286 63.033 63.200 0.197 0.000 0.867 84 S HN 0.547 nan 8.310 nan 0.000 0.449 85 N N 0.607 119.282 118.700 -0.042 0.000 2.223 85 N HA -0.093 4.647 4.740 0.000 0.000 0.185 85 N C 1.709 177.236 175.510 0.029 0.000 1.016 85 N CA 1.266 54.306 53.050 -0.015 0.000 0.863 85 N CB -0.252 38.296 38.487 0.102 0.000 0.983 85 N HN 0.332 nan 8.380 nan 0.000 0.429 86 L N 0.400 121.663 121.223 0.067 0.000 2.072 86 L HA -0.054 4.287 4.340 0.000 0.000 0.205 86 L C 1.586 178.440 176.870 -0.027 0.000 1.079 86 L CA 1.888 56.749 54.840 0.035 0.000 0.752 86 L CB -0.529 41.558 42.059 0.047 0.000 0.906 86 L HN 0.102 nan 8.230 nan 0.000 0.436 87 H N -0.932 118.145 119.070 0.012 0.000 2.436 87 H HA 0.229 4.785 4.556 0.000 0.000 0.294 87 H C 2.027 177.359 175.328 0.006 0.000 1.048 87 H CA 1.244 57.316 56.048 0.040 0.000 1.353 87 H CB -0.035 29.818 29.762 0.151 0.000 1.414 87 H HN 0.482 nan 8.280 nan 0.000 0.536 88 A N -0.118 122.704 122.820 0.003 0.000 1.901 88 A HA -0.032 4.288 4.320 0.000 0.000 0.210 88 A C 1.553 179.073 177.584 -0.106 0.000 1.208 88 A CA 0.748 52.715 52.037 -0.118 0.000 0.644 88 A CB -0.064 18.749 19.000 -0.311 0.000 0.863 88 A HN 0.352 nan 8.150 nan 0.000 0.454 89 H N -0.455 118.630 119.070 0.024 0.000 2.370 89 H HA 0.089 4.645 4.556 0.000 0.000 0.304 89 H C 1.904 177.233 175.328 0.002 0.000 1.055 89 H CA 1.483 57.533 56.048 0.003 0.000 1.373 89 H CB -0.098 29.654 29.762 -0.017 0.000 1.423 89 H HN 0.459 nan 8.280 nan 0.000 0.533 90 K N 0.910 121.375 120.400 0.109 0.000 2.063 90 K HA 0.035 4.355 4.320 0.000 0.000 0.204 90 K C 2.152 178.763 176.600 0.018 0.000 1.039 90 K CA 0.366 56.681 56.287 0.046 0.000 0.957 90 K CB 0.068 32.578 32.500 0.016 0.000 0.764 90 K HN 0.091 nan 8.250 nan 0.000 0.447 91 L N 0.751 121.967 121.223 -0.011 0.000 2.217 91 L HA 0.027 4.367 4.340 0.000 0.000 0.211 91 L C 0.453 177.365 176.870 0.070 0.000 1.107 91 L CA 0.453 55.286 54.840 -0.011 0.000 0.783 91 L CB -0.245 41.741 42.059 -0.122 0.000 0.919 91 L HN 0.273 nan 8.230 nan 0.000 0.442 92 R N 0.196 120.739 120.500 0.073 0.000 3.205 92 R HA -0.134 4.206 4.340 0.000 0.000 0.249 92 R C -0.653 175.743 176.300 0.161 0.000 0.937 92 R CA -0.123 56.041 56.100 0.107 0.000 0.641 92 R CB -2.128 28.232 30.300 0.100 0.000 1.114 92 R HN 0.097 nan 8.270 nan 0.000 0.451 93 V N 1.206 121.184 119.914 0.107 0.000 2.508 93 V HA 0.010 4.130 4.120 0.000 0.000 0.281 93 V C 1.165 177.330 176.094 0.118 0.000 1.041 93 V CA -0.254 62.039 62.300 -0.012 0.000 1.016 93 V CB 1.236 32.919 31.823 -0.234 0.000 0.984 93 V HN 0.214 nan 8.190 nan 0.000 0.478 94 D N 8.119 128.617 120.400 0.163 0.000 2.487 94 D HA 0.024 4.664 4.640 0.000 0.000 0.243 94 D C -1.081 175.314 176.300 0.158 0.000 1.154 94 D CA -1.311 52.783 54.000 0.158 0.000 0.876 94 D CB 1.778 42.682 40.800 0.172 0.000 1.161 94 D HN 0.299 nan 8.370 nan 0.000 0.478 95 P HA -0.176 nan 4.420 nan 0.000 0.217 95 P C 1.683 179.120 177.300 0.228 0.000 1.148 95 P CA 0.533 63.795 63.100 0.271 0.000 0.828 95 P CB 0.290 32.057 31.700 0.112 0.000 0.783 96 V N 1.187 121.168 119.914 0.112 0.000 2.380 96 V HA -0.245 3.875 4.120 0.000 0.000 0.251 96 V C 2.403 178.497 176.094 -0.000 0.000 1.063 96 V CA 1.968 64.300 62.300 0.053 0.000 1.055 96 V CB -1.359 30.487 31.823 0.039 0.000 0.657 96 V HN 0.179 nan 8.190 nan 0.000 0.455 97 N N -0.279 118.396 118.700 -0.042 0.000 2.289 97 N HA -0.148 4.593 4.740 0.000 0.000 0.184 97 N C 1.690 177.038 175.510 -0.270 0.000 1.016 97 N CA 1.419 54.356 53.050 -0.188 0.000 0.872 97 N CB -0.354 37.968 38.487 -0.275 0.000 0.973 97 N HN 0.479 nan 8.380 nan 0.000 0.433 98 F N 1.792 121.675 119.950 -0.112 0.000 2.171 98 F HA -0.052 4.475 4.527 0.000 0.000 0.300 98 F C 2.290 178.020 175.800 -0.116 0.000 1.090 98 F CA 0.998 58.928 58.000 -0.117 0.000 1.293 98 F CB -0.095 38.835 39.000 -0.116 0.000 1.013 98 F HN -0.048 nan 8.300 nan 0.000 0.486 99 K N 0.243 120.676 120.400 0.054 0.000 2.097 99 K HA -0.128 4.192 4.320 0.000 0.000 0.206 99 K C 1.994 178.542 176.600 -0.086 0.000 1.049 99 K CA 1.225 57.507 56.287 -0.008 0.000 0.933 99 K CB -0.411 32.074 32.500 -0.025 0.000 0.717 99 K HN 0.298 nan 8.250 nan 0.000 0.442 100 L N 0.533 121.621 121.223 -0.224 0.000 2.046 100 L HA -0.180 4.160 4.340 0.000 0.000 0.208 100 L C 2.404 179.118 176.870 -0.259 0.000 1.077 100 L CA 0.547 55.116 54.840 -0.451 0.000 0.747 100 L CB -0.461 41.149 42.059 -0.748 0.000 0.896 100 L HN 0.157 nan 8.230 nan 0.000 0.432 101 L N -0.488 120.621 121.223 -0.190 0.000 2.093 101 L HA -0.118 4.222 4.340 0.000 0.000 0.208 101 L C 2.586 179.428 176.870 -0.045 0.000 1.085 101 L CA 1.655 56.417 54.840 -0.129 0.000 0.755 101 L CB -0.539 41.435 42.059 -0.142 0.000 0.904 101 L HN 0.077 nan 8.230 nan 0.000 0.435 102 S N -1.280 114.417 115.700 -0.005 0.000 2.368 102 S HA -0.266 4.204 4.470 0.000 0.000 0.225 102 S C 1.961 176.603 174.600 0.070 0.000 1.030 102 S CA 1.457 59.681 58.200 0.039 0.000 0.999 102 S CB -0.629 62.600 63.200 0.048 0.000 0.844 102 S HN 0.741 nan 8.310 nan 0.000 0.459 103 H N 0.512 119.574 119.070 -0.013 0.000 2.387 103 H HA -0.022 4.534 4.556 0.000 0.000 0.299 103 H C 1.963 177.300 175.328 0.016 0.000 1.090 103 H CA 1.513 57.572 56.048 0.018 0.000 1.332 103 H CB -0.658 29.109 29.762 0.008 0.000 1.386 103 H HN 0.367 nan 8.280 nan 0.000 0.516 104 C N -0.280 118.953 119.300 -0.112 0.000 2.446 104 C HA 0.045 4.505 4.460 0.000 0.000 0.279 104 C C 2.895 177.807 174.990 -0.129 0.000 1.366 104 C CA 0.483 59.415 59.018 -0.143 0.000 1.763 104 C CB -1.062 26.654 27.740 -0.041 0.000 1.929 104 C HN 0.576 nan 8.230 nan 0.000 0.509 105 L N 0.042 121.225 121.223 -0.066 0.000 2.072 105 L HA -0.068 4.272 4.340 0.000 0.000 0.205 105 L C 2.444 179.273 176.870 -0.069 0.000 1.079 105 L CA 1.325 56.157 54.840 -0.013 0.000 0.752 105 L CB -0.255 41.850 42.059 0.077 0.000 0.906 105 L HN 0.339 nan 8.230 nan 0.000 0.436 106 L N -1.474 119.703 121.223 -0.077 0.000 2.046 106 L HA -0.211 4.129 4.340 0.000 0.000 0.208 106 L C 2.642 179.274 176.870 -0.395 0.000 1.077 106 L CA 1.146 55.897 54.840 -0.149 0.000 0.747 106 L CB -0.591 41.466 42.059 -0.004 0.000 0.896 106 L HN 0.189 nan 8.230 nan 0.000 0.432 107 S N -0.627 114.851 115.700 -0.370 0.000 2.359 107 S HA -0.201 4.269 4.470 0.000 0.000 0.224 107 S C 2.008 176.391 174.600 -0.362 0.000 1.035 107 S CA 1.987 59.956 58.200 -0.384 0.000 1.018 107 S CB -0.378 62.598 63.200 -0.374 0.000 0.876 107 S HN 0.447 nan 8.310 nan 0.000 0.448 108 T N 2.322 116.706 114.554 -0.284 0.000 2.746 108 T HA -0.026 4.324 4.350 0.000 0.000 0.267 108 T C 1.646 176.127 174.700 -0.365 0.000 1.039 108 T CA 0.948 62.901 62.100 -0.244 0.000 1.142 108 T CB -0.332 68.451 68.868 -0.141 0.000 0.866 108 T HN 0.104 nan 8.240 nan 0.000 0.444 109 L N 0.959 121.917 121.223 -0.441 0.000 2.141 109 L HA 0.134 4.474 4.340 0.000 0.000 0.209 109 L C 2.718 179.184 176.870 -0.673 0.000 1.094 109 L CA 1.211 55.737 54.840 -0.523 0.000 0.763 109 L CB -1.048 40.797 42.059 -0.357 0.000 0.908 109 L HN 0.223 nan 8.230 nan 0.000 0.437 110 A N -1.211 121.059 122.820 -0.915 0.000 1.930 110 A HA -0.121 4.199 4.320 0.000 0.000 0.217 110 A C 2.384 179.708 177.584 -0.432 0.000 1.175 110 A CA 1.646 53.180 52.037 -0.838 0.000 0.627 110 A CB -0.766 17.787 19.000 -0.746 0.000 0.815 110 A HN 0.196 nan 8.150 nan 0.000 0.443 111 V N -0.452 119.202 119.914 -0.434 0.000 2.358 111 V HA -0.204 3.916 4.120 0.000 0.000 0.246 111 V C 2.298 178.093 176.094 -0.497 0.000 1.047 111 V CA 1.986 64.021 62.300 -0.442 0.000 1.035 111 V CB -0.865 30.641 31.823 -0.529 0.000 0.658 111 V HN 0.669 nan 8.190 nan 0.000 0.452 112 H N -1.199 117.683 119.070 -0.313 0.000 2.547 112 H HA 0.288 4.844 4.556 0.000 0.000 0.272 112 H C 0.832 176.067 175.328 -0.156 0.000 0.971 112 H CA 0.642 56.540 56.048 -0.250 0.000 1.245 112 H CB 0.568 30.088 29.762 -0.403 0.000 1.440 112 H HN 0.314 nan 8.280 nan 0.000 0.540 113 L N 2.734 123.915 121.223 -0.071 0.000 2.839 113 L HA 0.183 4.523 4.340 0.000 0.000 0.259 113 L C -1.526 175.362 176.870 0.030 0.000 1.369 113 L CA -1.128 53.716 54.840 0.007 0.000 0.845 113 L CB 1.558 43.643 42.059 0.044 0.000 1.181 113 L HN -0.047 nan 8.230 nan 0.000 0.529 114 P HA -0.174 nan 4.420 nan 0.000 0.218 114 P C 0.599 177.944 177.300 0.076 0.000 1.146 114 P CA 1.424 64.541 63.100 0.028 0.000 0.813 114 P CB 0.315 32.007 31.700 -0.014 0.000 0.778 115 N N -0.410 118.328 118.700 0.063 0.000 2.415 115 N HA -0.039 4.701 4.740 0.000 0.000 0.176 115 N C 1.041 176.596 175.510 0.074 0.000 1.042 115 N CA 0.775 53.861 53.050 0.060 0.000 0.902 115 N CB -0.121 38.391 38.487 0.041 0.000 0.986 115 N HN 0.190 nan 8.380 nan 0.000 0.447 116 D N -0.340 120.120 120.400 0.099 0.000 2.366 116 D HA 0.009 4.649 4.640 0.000 0.000 0.205 116 D C 0.007 176.393 176.300 0.144 0.000 1.022 116 D CA -0.080 53.981 54.000 0.102 0.000 0.868 116 D CB -0.052 40.806 40.800 0.098 0.000 0.953 116 D HN 0.069 nan 8.370 nan 0.000 0.514 117 F N 3.228 123.186 119.950 0.013 0.000 2.666 117 F HA 0.092 4.619 4.527 0.000 0.000 0.362 117 F C 0.949 176.774 175.800 0.042 0.000 1.190 117 F CA -0.550 57.460 58.000 0.017 0.000 1.328 117 F CB -0.697 38.288 39.000 -0.026 0.000 1.682 117 F HN -0.273 nan 8.300 nan 0.000 0.623 118 T N 0.744 115.228 114.554 -0.118 0.000 2.754 118 T HA 0.243 4.593 4.350 0.000 0.000 0.286 118 T C -1.533 173.050 174.700 -0.195 0.000 0.997 118 T CA -1.438 60.599 62.100 -0.105 0.000 0.982 118 T CB 1.130 69.968 68.868 -0.050 0.000 1.027 118 T HN 0.104 nan 8.240 nan 0.000 0.529 119 P HA -0.050 nan 4.420 nan 0.000 0.215 119 P C 1.758 178.986 177.300 -0.121 0.000 1.157 119 P CA 1.755 64.795 63.100 -0.099 0.000 0.868 119 P CB -0.393 31.271 31.700 -0.060 0.000 0.788 120 A N -0.726 122.041 122.820 -0.090 0.000 1.883 120 A HA -0.181 4.139 4.320 0.000 0.000 0.217 120 A C 2.351 179.892 177.584 -0.072 0.000 1.186 120 A CA 2.019 54.014 52.037 -0.070 0.000 0.624 120 A CB -1.743 17.229 19.000 -0.046 0.000 0.822 120 A HN 0.022 nan 8.150 nan 0.000 0.444 121 V N -0.407 119.448 119.914 -0.098 0.000 2.261 121 V HA -0.316 3.804 4.120 0.000 0.000 0.246 121 V C 2.432 178.460 176.094 -0.112 0.000 1.047 121 V CA 2.342 64.589 62.300 -0.089 0.000 1.015 121 V CB -1.133 30.631 31.823 -0.099 0.000 0.642 121 V HN 0.859 nan 8.190 nan 0.000 0.446 122 H N 0.215 118.995 119.070 -0.484 0.000 2.319 122 H HA -0.252 4.304 4.556 0.000 0.000 0.297 122 H C 2.249 177.497 175.328 -0.133 0.000 1.097 122 H CA 1.649 57.390 56.048 -0.512 0.000 1.285 122 H CB 0.042 29.401 29.762 -0.672 0.000 1.368 122 H HN 0.423 nan 8.280 nan 0.000 0.495 123 A N 0.121 122.903 122.820 -0.064 0.000 1.883 123 A HA -0.193 4.127 4.320 0.000 0.000 0.217 123 A C 2.623 180.221 177.584 0.024 0.000 1.186 123 A CA 1.983 53.977 52.037 -0.071 0.000 0.624 123 A CB -0.832 18.110 19.000 -0.097 0.000 0.822 123 A HN 0.520 nan 8.150 nan 0.000 0.444 124 S N -0.312 115.407 115.700 0.032 0.000 2.368 124 S HA -0.084 4.387 4.470 0.000 0.000 0.224 124 S C 1.721 176.404 174.600 0.139 0.000 1.029 124 S CA 1.401 59.638 58.200 0.061 0.000 0.988 124 S CB -0.406 62.813 63.200 0.031 0.000 0.838 124 S HN 0.352 nan 8.310 nan 0.000 0.462 125 L N 2.274 123.604 121.223 0.178 0.000 2.127 125 L HA -0.118 4.222 4.340 0.000 0.000 0.211 125 L C 2.230 179.287 176.870 0.311 0.000 1.089 125 L CA 1.545 56.564 54.840 0.298 0.000 0.757 125 L CB -0.711 41.554 42.059 0.343 0.000 0.899 125 L HN 0.350 nan 8.230 nan 0.000 0.434 126 D N -0.470 120.075 120.400 0.242 0.000 2.123 126 D HA -0.181 4.459 4.640 0.000 0.000 0.200 126 D C 1.947 178.314 176.300 0.113 0.000 0.976 126 D CA 0.861 54.973 54.000 0.187 0.000 0.831 126 D CB 0.432 41.341 40.800 0.181 0.000 0.974 126 D HN 0.114 nan 8.370 nan 0.000 0.469 127 K N 0.178 120.642 120.400 0.106 0.000 2.057 127 K HA -0.097 4.223 4.320 0.000 0.000 0.207 127 K C 1.857 178.509 176.600 0.088 0.000 1.049 127 K CA 0.615 56.944 56.287 0.069 0.000 0.931 127 K CB -0.885 31.651 32.500 0.060 0.000 0.714 127 K HN 0.174 nan 8.250 nan 0.000 0.440 128 F N 1.072 121.015 119.950 -0.012 0.000 2.095 128 F HA -0.148 4.379 4.527 0.000 0.000 0.298 128 F C 1.463 177.234 175.800 -0.050 0.000 1.104 128 F CA 1.476 59.452 58.000 -0.040 0.000 1.232 128 F CB -0.357 38.618 39.000 -0.041 0.000 0.987 128 F HN -0.079 nan 8.300 nan 0.000 0.475 129 L N -0.553 120.486 121.223 -0.308 0.000 2.156 129 L HA -0.165 4.175 4.340 0.000 0.000 0.208 129 L C 2.424 179.136 176.870 -0.263 0.000 1.095 129 L CA 1.215 55.815 54.840 -0.400 0.000 0.770 129 L CB -0.779 41.205 42.059 -0.126 0.000 0.914 129 L HN 0.103 nan 8.230 nan 0.000 0.439 130 S N -1.089 114.521 115.700 -0.150 0.000 2.387 130 S HA -0.156 4.314 4.470 0.000 0.000 0.226 130 S C 2.171 176.667 174.600 -0.174 0.000 1.026 130 S CA 1.356 59.482 58.200 -0.123 0.000 0.972 130 S CB -0.053 63.109 63.200 -0.063 0.000 0.814 130 S HN 0.355 nan 8.310 nan 0.000 0.477 131 S N 0.964 116.557 115.700 -0.179 0.000 2.383 131 S HA -0.042 4.429 4.470 0.000 0.000 0.227 131 S C 1.857 176.302 174.600 -0.258 0.000 1.026 131 S CA 0.921 59.016 58.200 -0.176 0.000 0.981 131 S CB -0.273 62.869 63.200 -0.097 0.000 0.818 131 S HN 0.309 nan 8.310 nan 0.000 0.472 132 V N 1.187 120.880 119.914 -0.369 0.000 2.548 132 V HA -0.053 4.067 4.120 0.000 0.000 0.249 132 V C 2.525 178.391 176.094 -0.380 0.000 1.055 132 V CA 1.885 63.950 62.300 -0.391 0.000 1.065 132 V CB -0.692 30.804 31.823 -0.544 0.000 0.681 132 V HN 0.447 nan 8.190 nan 0.000 0.462 133 S N -0.451 115.020 115.700 -0.381 0.000 2.402 133 S HA -0.169 4.301 4.470 0.000 0.000 0.229 133 S C 2.088 176.361 174.600 -0.545 0.000 1.021 133 S CA 1.748 59.626 58.200 -0.537 0.000 0.974 133 S CB -0.278 62.720 63.200 -0.338 0.000 0.800 133 S HN 0.662 nan 8.310 nan 0.000 0.484 134 T N 2.254 116.597 114.554 -0.352 0.000 2.674 134 T HA -0.073 4.277 4.350 0.000 0.000 0.265 134 T C 1.983 176.501 174.700 -0.303 0.000 1.039 134 T CA 1.378 63.308 62.100 -0.283 0.000 1.150 134 T CB -0.479 68.263 68.868 -0.210 0.000 0.864 134 T HN 0.190 nan 8.240 nan 0.000 0.427 135 V N 1.712 121.423 119.914 -0.337 0.000 2.287 135 V HA -0.139 3.981 4.120 0.000 0.000 0.248 135 V C 2.459 178.440 176.094 -0.189 0.000 1.053 135 V CA 1.571 63.643 62.300 -0.380 0.000 1.027 135 V CB -0.724 30.881 31.823 -0.363 0.000 0.646 135 V HN 0.453 nan 8.190 nan 0.000 0.447 136 L N 0.595 121.640 121.223 -0.296 0.000 2.456 136 L HA -0.095 4.245 4.340 0.000 0.000 0.224 136 L C 2.367 179.069 176.870 -0.280 0.000 1.148 136 L CA 1.709 56.379 54.840 -0.283 0.000 0.825 136 L CB -0.701 41.076 42.059 -0.470 0.000 0.937 136 L HN 0.637 nan 8.230 nan 0.000 0.450 137 T N -5.986 108.360 114.554 -0.347 0.000 3.022 137 T HA 0.051 4.401 4.350 0.000 0.000 0.250 137 T C 0.937 175.593 174.700 -0.073 0.000 1.060 137 T CA -0.135 61.834 62.100 -0.219 0.000 1.013 137 T CB 0.298 68.995 68.868 -0.285 0.000 0.982 137 T HN 0.060 nan 8.240 nan 0.000 0.508 138 S N 1.216 116.922 115.700 0.010 0.000 2.565 138 S HA 0.352 4.822 4.470 0.000 0.000 0.274 138 S C -0.086 174.593 174.600 0.132 0.000 1.309 138 S CA -0.697 57.590 58.200 0.145 0.000 1.043 138 S CB 0.359 63.701 63.200 0.237 0.000 0.939 138 S HN 0.390 nan 8.310 nan 0.000 0.504 139 K N 4.263 124.692 120.400 0.047 0.000 2.598 139 K HA 0.186 4.506 4.320 0.000 0.000 0.226 139 K C -0.492 176.114 176.600 0.010 0.000 1.156 139 K CA -0.387 55.893 56.287 -0.012 0.000 1.122 139 K CB 0.113 32.715 32.500 0.170 0.000 1.739 139 K HN 0.685 nan 8.250 nan 0.000 0.472 140 Y N -0.320 119.993 120.300 0.021 0.000 2.803 140 Y HA 0.626 5.176 4.550 0.000 0.000 0.427 140 Y C 0.256 176.166 175.900 0.016 0.000 1.339 140 Y CA -1.048 57.058 58.100 0.009 0.000 1.702 140 Y CB 0.279 38.725 38.460 -0.023 0.000 1.659 140 Y HN 0.157 nan 8.280 nan 0.000 0.721 141 R N 0.000 120.816 120.500 0.526 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.309 56.100 0.348 0.000 0.921 141 R CB 0.000 30.387 30.300 0.145 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535