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 1ns9_1_A 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 0.000 176.107 176.094 0.022 0.000 1.182 1 V CA 0.000 62.312 62.300 0.021 0.000 1.235 1 V CB 0.000 31.841 31.823 0.030 0.000 1.184 2 L N 1.968 123.210 121.223 0.032 0.000 2.543 2 L HA 0.598 4.938 4.340 0.001 0.000 0.231 2 L C 0.916 177.796 176.870 0.017 0.000 1.194 2 L CA 0.743 55.602 54.840 0.031 0.000 0.823 2 L CB 0.573 42.661 42.059 0.048 0.000 1.374 2 L HN 0.534 nan 8.230 nan 0.000 0.507 3 S N -0.336 115.372 115.700 0.014 0.000 2.603 3 S HA 0.331 4.802 4.470 0.001 0.000 0.268 3 S C 1.042 175.644 174.600 0.003 0.000 1.317 3 S CA -0.177 58.027 58.200 0.007 0.000 1.012 3 S CB 1.273 64.476 63.200 0.005 0.000 0.926 3 S HN 0.677 nan 8.310 nan 0.000 0.539 4 A N 2.692 125.512 122.820 -0.000 0.000 1.917 4 A HA 0.047 4.367 4.320 0.001 0.000 0.219 4 A C 2.444 180.025 177.584 -0.005 0.000 1.182 4 A CA 2.138 54.173 52.037 -0.004 0.000 0.633 4 A CB -1.748 17.249 19.000 -0.004 0.000 0.819 4 A HN 1.455 nan 8.150 nan 0.000 0.448 5 A N -0.303 122.515 122.820 -0.003 0.000 1.933 5 A HA -0.169 4.151 4.320 0.001 0.000 0.218 5 A C 1.793 179.375 177.584 -0.003 0.000 1.175 5 A CA 1.782 53.816 52.037 -0.004 0.000 0.628 5 A CB -0.529 18.469 19.000 -0.003 0.000 0.814 5 A HN 0.496 nan 8.150 nan 0.000 0.444 6 D N -0.056 120.345 120.400 0.001 0.000 2.117 6 D HA -0.119 4.521 4.640 0.001 0.000 0.197 6 D C 1.901 178.195 176.300 -0.009 0.000 0.987 6 D CA 1.341 55.344 54.000 0.006 0.000 0.829 6 D CB -0.248 40.565 40.800 0.022 0.000 0.961 6 D HN 0.506 nan 8.370 nan 0.000 0.460 7 K N 0.194 120.586 120.400 -0.014 0.000 2.057 7 K HA -0.077 4.244 4.320 0.001 0.000 0.207 7 K C 2.208 178.783 176.600 -0.042 0.000 1.049 7 K CA 1.151 57.417 56.287 -0.036 0.000 0.931 7 K CB -0.216 32.269 32.500 -0.026 0.000 0.714 7 K HN 0.030 nan 8.250 nan 0.000 0.440 8 T N 1.297 115.836 114.554 -0.024 0.000 2.684 8 T HA -0.143 4.208 4.350 0.001 0.000 0.267 8 T C 1.563 176.255 174.700 -0.013 0.000 1.036 8 T CA 1.616 63.706 62.100 -0.017 0.000 1.148 8 T CB -0.403 68.459 68.868 -0.010 0.000 0.863 8 T HN 0.344 nan 8.240 nan 0.000 0.436 9 N N 0.313 119.007 118.700 -0.011 0.000 2.104 9 N HA -0.097 4.643 4.740 0.001 0.000 0.190 9 N C 1.878 177.387 175.510 -0.002 0.000 1.024 9 N CA 0.977 54.026 53.050 -0.002 0.000 0.853 9 N CB -0.189 38.298 38.487 -0.000 0.000 1.008 9 N HN 0.128 nan 8.380 nan 0.000 0.424 10 V N 1.663 121.551 119.914 -0.043 0.000 2.307 10 V HA -0.209 3.912 4.120 0.001 0.000 0.245 10 V C 2.028 178.075 176.094 -0.079 0.000 1.045 10 V CA 1.603 63.833 62.300 -0.117 0.000 1.024 10 V CB -0.361 31.276 31.823 -0.310 0.000 0.651 10 V HN 0.269 nan 8.190 nan 0.000 0.449 11 K N 0.283 120.642 120.400 -0.070 0.000 2.097 11 K HA -0.115 4.206 4.320 0.001 0.000 0.206 11 K C 2.295 178.928 176.600 0.055 0.000 1.049 11 K CA 1.451 57.730 56.287 -0.013 0.000 0.933 11 K CB -0.396 32.087 32.500 -0.029 0.000 0.717 11 K HN 0.476 nan 8.250 nan 0.000 0.442 12 A N 1.630 124.473 122.820 0.038 0.000 1.873 12 A HA -0.091 4.230 4.320 0.001 0.000 0.215 12 A C 2.413 180.044 177.584 0.079 0.000 1.186 12 A CA 1.781 53.847 52.037 0.049 0.000 0.616 12 A CB -0.747 18.272 19.000 0.030 0.000 0.823 12 A HN 0.316 nan 8.150 nan 0.000 0.442 13 A N -1.692 121.189 122.820 0.102 0.000 1.902 13 A HA -0.199 4.122 4.320 0.001 0.000 0.217 13 A C 2.143 179.836 177.584 0.182 0.000 1.181 13 A CA 1.292 53.414 52.037 0.141 0.000 0.623 13 A CB -0.921 18.184 19.000 0.175 0.000 0.818 13 A HN 0.811 nan 8.150 nan 0.000 0.443 14 W N 1.477 122.771 121.300 -0.010 0.000 2.392 14 W HA -0.190 4.470 4.660 0.000 0.000 0.279 14 W C 2.583 179.110 176.519 0.014 0.000 1.225 14 W CA 1.741 59.087 57.345 0.001 0.000 1.233 14 W CB -0.039 29.385 29.460 -0.059 0.000 1.122 14 W HN 0.586 nan 8.180 nan 0.000 0.561 15 S N 0.340 116.110 115.700 0.116 0.000 2.399 15 S HA -0.195 4.275 4.470 0.001 0.000 0.231 15 S C 1.538 176.126 174.600 -0.020 0.000 1.022 15 S CA 1.277 59.499 58.200 0.037 0.000 0.983 15 S CB -0.378 62.849 63.200 0.045 0.000 0.803 15 S HN 0.212 nan 8.310 nan 0.000 0.480 16 K N 0.534 120.928 120.400 -0.010 0.000 2.228 16 K HA 0.209 4.529 4.320 0.001 0.000 0.202 16 K C 1.933 178.513 176.600 -0.034 0.000 1.051 16 K CA 0.737 57.022 56.287 -0.002 0.000 0.960 16 K CB -0.185 32.335 32.500 0.034 0.000 0.743 16 K HN 0.231 nan 8.250 nan 0.000 0.458 17 V N 0.568 120.383 119.914 -0.165 0.000 2.307 17 V HA -0.124 3.996 4.120 0.001 0.000 0.245 17 V C 1.669 177.589 176.094 -0.290 0.000 1.045 17 V CA 1.695 63.822 62.300 -0.289 0.000 1.024 17 V CB -1.043 30.277 31.823 -0.838 0.000 0.651 17 V HN 0.641 nan 8.190 nan 0.000 0.449 18 G N 0.462 109.077 108.800 -0.308 0.000 2.660 18 G HA2 -0.357 3.603 3.960 0.001 0.000 0.321 18 G HA3 -0.357 3.603 3.960 0.001 0.000 0.321 18 G C 1.064 175.800 174.900 -0.274 0.000 1.246 18 G CA 0.506 45.475 45.100 -0.219 0.000 1.000 18 G HN 1.020 nan 8.290 nan 0.000 0.550 19 G N -1.112 107.497 108.800 -0.318 0.000 2.848 19 G HA2 0.261 4.221 3.960 0.001 0.000 0.208 19 G HA3 0.261 4.221 3.960 0.001 0.000 0.208 19 G C 1.039 175.647 174.900 -0.487 0.000 1.152 19 G CA 1.349 46.234 45.100 -0.357 0.000 0.789 19 G HN 0.854 nan 8.290 nan 0.000 0.531 20 H N -0.480 118.318 119.070 -0.454 0.000 2.539 20 H HA 0.389 4.945 4.556 0.001 0.000 0.269 20 H C 2.486 177.316 175.328 -0.831 0.000 0.980 20 H CA 0.217 55.825 56.048 -0.732 0.000 1.152 20 H CB 0.639 29.700 29.762 -1.168 0.000 1.407 20 H HN 0.331 nan 8.280 nan 0.000 0.564 21 A N 0.630 123.192 122.820 -0.430 0.000 1.917 21 A HA -0.187 4.133 4.320 0.001 0.000 0.219 21 A C 2.609 180.146 177.584 -0.078 0.000 1.182 21 A CA 1.800 53.701 52.037 -0.226 0.000 0.633 21 A CB -1.146 17.853 19.000 -0.002 0.000 0.819 21 A HN 0.533 nan 8.150 nan 0.000 0.448 22 G N -0.779 107.967 108.800 -0.089 0.000 2.402 22 G HA2 -0.180 3.781 3.960 0.001 0.000 0.216 22 G HA3 -0.180 3.781 3.960 0.001 0.000 0.216 22 G C 1.437 176.315 174.900 -0.037 0.000 1.162 22 G CA 0.926 46.004 45.100 -0.037 0.000 0.777 22 G HN 0.656 nan 8.290 nan 0.000 0.539 23 E N -0.389 119.752 120.200 -0.099 0.000 2.077 23 E HA -0.141 4.209 4.350 0.001 0.000 0.193 23 E C 2.268 178.909 176.600 0.068 0.000 0.989 23 E CA 0.972 57.343 56.400 -0.047 0.000 0.800 23 E CB -0.201 29.442 29.700 -0.094 0.000 0.746 23 E HN 0.490 nan 8.360 nan 0.000 0.452 24 Y N 0.267 120.513 120.300 -0.090 0.000 2.242 24 Y HA -0.046 4.504 4.550 0.001 0.000 0.291 24 Y C 2.525 178.414 175.900 -0.019 0.000 1.137 24 Y CA 0.945 58.992 58.100 -0.088 0.000 1.181 24 Y CB -1.229 37.165 38.460 -0.110 0.000 0.989 24 Y HN 0.066 nan 8.280 nan 0.000 0.527 25 G N -0.328 108.567 108.800 0.159 0.000 2.418 25 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 25 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 25 G C 1.966 176.896 174.900 0.050 0.000 1.158 25 G CA 1.169 46.329 45.100 0.100 0.000 0.771 25 G HN 0.451 nan 8.290 nan 0.000 0.545 26 A N 0.648 123.497 122.820 0.048 0.000 1.898 26 A HA -0.008 4.312 4.320 0.001 0.000 0.216 26 A C 2.155 179.756 177.584 0.029 0.000 1.181 26 A CA 1.993 54.051 52.037 0.035 0.000 0.620 26 A CB -0.444 18.570 19.000 0.023 0.000 0.819 26 A HN 0.480 nan 8.150 nan 0.000 0.442 27 E N -0.147 120.085 120.200 0.054 0.000 2.106 27 E HA -0.085 4.266 4.350 0.001 0.000 0.192 27 E C 2.088 178.697 176.600 0.014 0.000 0.984 27 E CA 0.935 57.370 56.400 0.058 0.000 0.806 27 E CB -0.245 29.518 29.700 0.105 0.000 0.750 27 E HN 0.526 nan 8.360 nan 0.000 0.458 28 A N 0.989 123.811 122.820 0.003 0.000 1.902 28 A HA -0.148 4.173 4.320 0.001 0.000 0.217 28 A C 2.171 179.687 177.584 -0.115 0.000 1.181 28 A CA 1.099 53.113 52.037 -0.039 0.000 0.623 28 A CB -0.623 18.371 19.000 -0.010 0.000 0.818 28 A HN 0.306 nan 8.150 nan 0.000 0.443 29 L N -0.940 120.189 121.223 -0.157 0.000 2.046 29 L HA -0.212 4.129 4.340 0.001 0.000 0.208 29 L C 2.649 179.246 176.870 -0.455 0.000 1.077 29 L CA 1.874 56.466 54.840 -0.414 0.000 0.747 29 L CB -0.502 41.377 42.059 -0.299 0.000 0.896 29 L HN 0.588 nan 8.230 nan 0.000 0.432 30 E N 0.391 120.532 120.200 -0.098 0.000 2.058 30 E HA -0.250 4.100 4.350 0.001 0.000 0.194 30 E C 2.362 178.987 176.600 0.042 0.000 0.997 30 E CA 1.266 57.707 56.400 0.070 0.000 0.801 30 E CB 0.076 29.842 29.700 0.111 0.000 0.746 30 E HN 0.325 nan 8.360 nan 0.000 0.450 31 R N -0.095 120.403 120.500 -0.004 0.000 2.105 31 R HA -0.141 4.200 4.340 0.001 0.000 0.239 31 R C 2.532 178.858 176.300 0.042 0.000 1.135 31 R CA 1.708 57.814 56.100 0.010 0.000 0.967 31 R CB -0.330 29.963 30.300 -0.013 0.000 0.861 31 R HN 0.366 nan 8.270 nan 0.000 0.442 32 M N 0.063 119.654 119.600 -0.015 0.000 2.099 32 M HA -0.135 4.345 4.480 0.001 0.000 0.262 32 M C 1.590 177.980 176.300 0.150 0.000 1.067 32 M CA 1.771 57.127 55.300 0.094 0.000 1.124 32 M CB -0.055 32.453 32.600 -0.154 0.000 1.353 32 M HN 0.088 nan 8.290 nan 0.000 0.410 33 F N 0.313 120.331 119.950 0.112 0.000 2.171 33 F HA -0.245 4.283 4.527 0.001 0.000 0.300 33 F C 2.061 177.900 175.800 0.066 0.000 1.090 33 F CA 0.779 58.830 58.000 0.085 0.000 1.293 33 F CB -0.254 38.764 39.000 0.030 0.000 1.013 33 F HN 0.163 nan 8.300 nan 0.000 0.486 34 L N -0.771 120.576 121.223 0.208 0.000 2.127 34 L HA -0.003 4.337 4.340 0.001 0.000 0.203 34 L C 2.734 179.593 176.870 -0.019 0.000 1.080 34 L CA 1.159 56.053 54.840 0.090 0.000 0.768 34 L CB -1.069 41.027 42.059 0.061 0.000 0.924 34 L HN 0.157 nan 8.230 nan 0.000 0.444 35 G N -0.480 108.256 108.800 -0.106 0.000 2.464 35 G HA2 -0.112 3.848 3.960 0.001 0.000 0.217 35 G HA3 -0.112 3.848 3.960 0.001 0.000 0.217 35 G C 0.398 174.836 174.900 -0.770 0.000 1.138 35 G CA 0.163 44.975 45.100 -0.480 0.000 0.793 35 G HN 0.262 nan 8.290 nan 0.000 0.539 36 F N -0.046 119.962 119.950 0.097 0.000 2.710 36 F HA 0.355 4.889 4.527 0.013 0.000 0.345 36 F C -1.909 173.975 175.800 0.139 0.000 1.362 36 F CA -1.873 56.188 58.000 0.103 0.000 1.175 36 F CB 2.213 41.269 39.000 0.093 0.000 1.561 36 F HN -0.113 nan 8.300 nan 0.000 0.593 37 P HA -0.193 nan 4.420 nan 0.000 0.218 37 P C 1.776 179.198 177.300 0.204 0.000 1.146 37 P CA 1.741 64.955 63.100 0.190 0.000 0.813 37 P CB -0.140 31.625 31.700 0.109 0.000 0.778 38 T N -3.786 110.895 114.554 0.211 0.000 2.897 38 T HA -0.172 4.179 4.350 0.001 0.000 0.271 38 T C 1.645 176.498 174.700 0.255 0.000 1.084 38 T CA 1.906 64.118 62.100 0.187 0.000 1.123 38 T CB -1.749 67.222 68.868 0.171 0.000 0.865 38 T HN 0.260 nan 8.240 nan 0.000 0.496 39 T N -0.142 114.621 114.554 0.348 0.000 2.995 39 T HA 0.102 4.453 4.350 0.001 0.000 0.269 39 T C 1.781 176.836 174.700 0.592 0.000 1.091 39 T CA 0.435 62.826 62.100 0.484 0.000 1.128 39 T CB -0.388 68.735 68.868 0.426 0.000 0.891 39 T HN 0.416 nan 8.240 nan 0.000 0.492 40 K N 1.393 122.034 120.400 0.401 0.000 2.280 40 K HA -0.067 4.253 4.320 0.001 0.000 0.202 40 K C 2.552 179.246 176.600 0.155 0.000 1.047 40 K CA 1.578 57.983 56.287 0.198 0.000 0.942 40 K CB -0.428 32.088 32.500 0.027 0.000 0.739 40 K HN 0.684 nan 8.250 nan 0.000 0.457 41 T N -2.041 112.573 114.554 0.100 0.000 3.007 41 T HA -0.127 4.224 4.350 0.001 0.000 0.270 41 T C 1.502 176.076 174.700 -0.210 0.000 1.107 41 T CA 0.751 62.800 62.100 -0.085 0.000 1.118 41 T CB -0.293 68.464 68.868 -0.185 0.000 0.889 41 T HN 0.179 nan 8.240 nan 0.000 0.506 42 Y N 0.157 120.440 120.300 -0.028 0.000 2.546 42 Y HA 0.373 4.921 4.550 -0.003 0.000 0.287 42 Y C 0.489 176.026 175.900 -0.604 0.000 1.158 42 Y CA -0.422 57.493 58.100 -0.307 0.000 1.307 42 Y CB -0.016 38.183 38.460 -0.434 0.000 1.036 42 Y HN 0.260 nan 8.280 nan 0.000 0.532 43 F N 0.170 120.078 119.950 -0.070 0.000 2.679 43 F HA 0.333 4.858 4.527 -0.003 0.000 0.354 43 F C -1.747 173.938 175.800 -0.191 0.000 1.423 43 F CA -2.266 55.522 58.000 -0.354 0.000 1.141 43 F CB 0.489 39.094 39.000 -0.659 0.000 1.168 43 F HN -0.109 nan 8.300 nan 0.000 0.530 44 P HA -0.204 nan 4.420 nan 0.000 0.218 44 P C 1.212 178.633 177.300 0.202 0.000 1.149 44 P CA 1.650 64.826 63.100 0.126 0.000 0.817 44 P CB -0.142 31.614 31.700 0.093 0.000 0.785 45 H N -2.837 116.307 119.070 0.123 0.000 2.547 45 H HA 0.185 4.741 4.556 -0.000 0.000 0.266 45 H C -0.028 175.526 175.328 0.376 0.000 0.988 45 H CA -0.474 55.694 56.048 0.200 0.000 1.147 45 H CB -0.903 28.970 29.762 0.184 0.000 1.365 45 H HN 0.028 nan 8.280 nan 0.000 0.589 46 F N 1.975 121.787 119.950 -0.230 0.000 2.422 46 F HA 0.219 4.748 4.527 0.004 0.000 0.333 46 F C 0.345 176.067 175.800 -0.130 0.000 1.095 46 F CA -1.911 55.967 58.000 -0.204 0.000 1.038 46 F CB 1.491 40.343 39.000 -0.247 0.000 1.156 46 F HN -0.018 nan 8.300 nan 0.000 0.483 47 D N 3.438 123.837 120.400 -0.002 0.000 2.352 47 D HA 0.165 4.805 4.640 0.001 0.000 0.245 47 D C 0.185 176.464 176.300 -0.034 0.000 1.224 47 D CA 0.155 54.139 54.000 -0.027 0.000 0.879 47 D CB 0.373 41.140 40.800 -0.056 0.000 1.057 47 D HN 0.503 nan 8.370 nan 0.000 0.491 48 L N 2.905 124.095 121.223 -0.054 0.000 2.728 48 L HA 0.113 4.454 4.340 0.001 0.000 0.235 48 L C 0.988 177.843 176.870 -0.026 0.000 1.197 48 L CA -0.373 54.404 54.840 -0.105 0.000 0.992 48 L CB -0.537 41.340 42.059 -0.303 0.000 1.263 48 L HN 0.314 nan 8.230 nan 0.000 0.484 49 S N -2.110 113.589 115.700 -0.001 0.000 2.603 49 S HA 0.096 4.566 4.470 0.001 0.000 0.268 49 S C -0.022 174.619 174.600 0.069 0.000 1.317 49 S CA -0.559 57.665 58.200 0.040 0.000 1.012 49 S CB 0.760 63.980 63.200 0.033 0.000 0.926 49 S HN 0.364 nan 8.310 nan 0.000 0.539 50 H N 0.359 119.446 119.070 0.027 0.000 2.928 50 H HA 0.406 4.962 4.556 0.000 0.000 0.338 50 H C 1.588 176.931 175.328 0.024 0.000 1.047 50 H CA 1.468 57.537 56.048 0.035 0.000 1.435 50 H CB -0.082 29.698 29.762 0.030 0.000 1.428 50 H HN 1.210 nan 8.280 nan 0.000 0.590 51 G N 3.104 111.559 108.800 -0.576 0.000 2.162 51 G HA2 -0.344 3.616 3.960 0.001 0.000 0.260 51 G HA3 -0.344 3.616 3.960 0.001 0.000 0.260 51 G C 0.428 175.251 174.900 -0.128 0.000 0.976 51 G CA 0.465 45.384 45.100 -0.301 0.000 0.655 51 G HN 0.903 nan 8.290 nan 0.000 0.533 52 S N 0.158 115.795 115.700 -0.105 0.000 2.563 52 S HA 0.478 4.949 4.470 0.001 0.000 0.294 52 S C 1.903 176.450 174.600 -0.088 0.000 1.279 52 S CA 0.723 58.878 58.200 -0.076 0.000 1.069 52 S CB 0.893 64.056 63.200 -0.062 0.000 0.828 52 S HN 1.695 nan 8.310 nan 0.000 0.497 53 A N 4.560 127.326 122.820 -0.090 0.000 1.969 53 A HA -0.086 4.235 4.320 0.001 0.000 0.218 53 A C 2.166 179.677 177.584 -0.122 0.000 1.169 53 A CA 1.508 53.492 52.037 -0.088 0.000 0.635 53 A CB -0.587 18.367 19.000 -0.077 0.000 0.810 53 A HN 0.949 nan 8.150 nan 0.000 0.445 54 Q N -0.616 119.056 119.800 -0.214 0.000 2.119 54 Q HA -0.080 4.261 4.340 0.001 0.000 0.201 54 Q C 2.092 177.954 176.000 -0.230 0.000 0.972 54 Q CA 1.481 57.043 55.803 -0.400 0.000 0.847 54 Q CB -0.230 27.990 28.738 -0.863 0.000 0.903 54 Q HN 0.496 nan 8.270 nan 0.000 0.433 55 V N 1.291 121.160 119.914 -0.075 0.000 2.358 55 V HA -0.259 3.861 4.120 0.001 0.000 0.246 55 V C 2.043 178.193 176.094 0.093 0.000 1.047 55 V CA 1.683 64.056 62.300 0.121 0.000 1.035 55 V CB -0.418 31.481 31.823 0.128 0.000 0.658 55 V HN 0.292 nan 8.190 nan 0.000 0.452 56 K N 0.362 120.769 120.400 0.012 0.000 2.026 56 K HA -0.160 4.160 4.320 0.001 0.000 0.208 56 K C 2.335 178.953 176.600 0.030 0.000 1.048 56 K CA 1.595 57.885 56.287 0.005 0.000 0.929 56 K CB -0.458 32.025 32.500 -0.027 0.000 0.713 56 K HN 0.468 nan 8.250 nan 0.000 0.439 57 A N 0.921 123.757 122.820 0.026 0.000 1.933 57 A HA -0.220 4.100 4.320 0.001 0.000 0.218 57 A C 1.959 179.618 177.584 0.125 0.000 1.175 57 A CA 1.806 53.872 52.037 0.050 0.000 0.628 57 A CB -0.702 18.311 19.000 0.021 0.000 0.814 57 A HN 0.359 nan 8.150 nan 0.000 0.444 58 H N -0.430 118.698 119.070 0.097 0.000 2.395 58 H HA 0.043 4.598 4.556 -0.001 0.000 0.299 58 H C 2.173 177.589 175.328 0.147 0.000 1.070 58 H CA 1.522 57.689 56.048 0.199 0.000 1.356 58 H CB -0.548 29.453 29.762 0.398 0.000 1.401 58 H HN 0.337 nan 8.280 nan 0.000 0.524 59 G N 0.210 109.045 108.800 0.058 0.000 2.442 59 G HA2 -0.331 3.629 3.960 0.001 0.000 0.219 59 G HA3 -0.331 3.629 3.960 0.001 0.000 0.219 59 G C 1.769 176.662 174.900 -0.013 0.000 1.141 59 G CA 1.054 46.152 45.100 -0.003 0.000 0.763 59 G HN 0.357 nan 8.290 nan 0.000 0.554 60 K N 0.791 121.194 120.400 0.003 0.000 2.057 60 K HA -0.015 4.305 4.320 0.001 0.000 0.207 60 K C 2.409 179.013 176.600 0.008 0.000 1.049 60 K CA 1.409 57.701 56.287 0.008 0.000 0.931 60 K CB -0.221 32.286 32.500 0.012 0.000 0.714 60 K HN 0.285 nan 8.250 nan 0.000 0.440 61 K N -0.430 119.960 120.400 -0.018 0.000 2.057 61 K HA -0.066 4.254 4.320 0.001 0.000 0.206 61 K C 1.960 178.539 176.600 -0.035 0.000 1.050 61 K CA 1.340 57.618 56.287 -0.014 0.000 0.935 61 K CB -0.126 32.376 32.500 0.004 0.000 0.715 61 K HN -0.065 nan 8.250 nan 0.000 0.439 62 V N 0.911 120.756 119.914 -0.115 0.000 2.295 62 V HA -0.206 3.914 4.120 0.001 0.000 0.246 62 V C 2.360 178.490 176.094 0.060 0.000 1.049 62 V CA 2.269 64.539 62.300 -0.050 0.000 1.024 62 V CB -0.978 30.794 31.823 -0.085 0.000 0.648 62 V HN 0.525 nan 8.190 nan 0.000 0.447 63 G N -0.428 108.427 108.800 0.092 0.000 2.440 63 G HA2 -0.265 3.695 3.960 0.001 0.000 0.218 63 G HA3 -0.265 3.695 3.960 0.001 0.000 0.218 63 G C 1.234 176.261 174.900 0.212 0.000 1.154 63 G CA 1.076 46.296 45.100 0.200 0.000 0.767 63 G HN 0.502 nan 8.290 nan 0.000 0.552 64 D N 0.911 121.385 120.400 0.124 0.000 2.144 64 D HA -0.018 4.622 4.640 0.001 0.000 0.199 64 D C 2.777 179.138 176.300 0.101 0.000 0.984 64 D CA 1.185 55.253 54.000 0.113 0.000 0.834 64 D CB -0.399 40.444 40.800 0.071 0.000 0.955 64 D HN 0.316 nan 8.370 nan 0.000 0.465 65 A N 0.359 123.225 122.820 0.076 0.000 1.930 65 A HA -0.077 4.243 4.320 0.001 0.000 0.217 65 A C 2.338 179.946 177.584 0.040 0.000 1.175 65 A CA 0.736 52.802 52.037 0.048 0.000 0.627 65 A CB -0.635 18.386 19.000 0.036 0.000 0.815 65 A HN 0.203 nan 8.150 nan 0.000 0.443 66 L N -0.845 120.414 121.223 0.061 0.000 2.093 66 L HA -0.139 4.201 4.340 0.001 0.000 0.208 66 L C 2.749 179.544 176.870 -0.124 0.000 1.085 66 L CA 1.668 56.503 54.840 -0.009 0.000 0.755 66 L CB -0.858 41.208 42.059 0.012 0.000 0.904 66 L HN 0.321 nan 8.230 nan 0.000 0.435 67 T N 0.377 114.971 114.554 0.067 0.000 2.746 67 T HA -0.206 4.144 4.350 0.001 0.000 0.267 67 T C 1.853 176.590 174.700 0.062 0.000 1.039 67 T CA 1.456 63.627 62.100 0.119 0.000 1.142 67 T CB -0.259 68.811 68.868 0.335 0.000 0.866 67 T HN 0.177 nan 8.240 nan 0.000 0.444 68 L N 1.338 122.614 121.223 0.089 0.000 2.042 68 L HA -0.003 4.338 4.340 0.001 0.000 0.210 68 L C 2.587 179.561 176.870 0.173 0.000 1.076 68 L CA 1.966 56.880 54.840 0.123 0.000 0.749 68 L CB -0.806 41.275 42.059 0.037 0.000 0.893 68 L HN 0.212 nan 8.230 nan 0.000 0.432 69 A N -0.992 121.880 122.820 0.087 0.000 1.902 69 A HA -0.151 4.169 4.320 0.001 0.000 0.217 69 A C 2.246 179.907 177.584 0.128 0.000 1.181 69 A CA 1.967 54.083 52.037 0.131 0.000 0.623 69 A CB -1.165 17.923 19.000 0.147 0.000 0.818 69 A HN 0.321 nan 8.150 nan 0.000 0.443 70 V N -0.166 119.711 119.914 -0.062 0.000 2.490 70 V HA -0.168 3.952 4.120 0.001 0.000 0.250 70 V C 2.587 178.620 176.094 -0.103 0.000 1.061 70 V CA 1.841 63.985 62.300 -0.259 0.000 1.064 70 V CB -1.113 30.401 31.823 -0.515 0.000 0.670 70 V HN 0.636 nan 8.190 nan 0.000 0.461 71 G N -1.596 107.198 108.800 -0.010 0.000 2.744 71 G HA2 -0.102 3.858 3.960 0.001 0.000 0.211 71 G HA3 -0.102 3.858 3.960 0.001 0.000 0.211 71 G C 0.582 175.296 174.900 -0.310 0.000 1.143 71 G CA 0.168 45.206 45.100 -0.104 0.000 0.788 71 G HN 0.674 nan 8.290 nan 0.000 0.534 72 H N -0.696 118.366 119.070 -0.013 0.000 2.676 72 H HA 0.334 4.890 4.556 0.000 0.000 0.238 72 H C 1.478 176.809 175.328 0.006 0.000 1.276 72 H CA -0.535 55.512 56.048 -0.002 0.000 0.983 72 H CB 0.326 30.089 29.762 0.002 0.000 2.000 72 H HN 0.087 nan 8.280 nan 0.000 0.584 73 L N -0.174 121.086 121.223 0.060 0.000 2.191 73 L HA -0.133 4.208 4.340 0.001 0.000 0.212 73 L C 1.080 177.979 176.870 0.049 0.000 1.103 73 L CA 1.216 56.092 54.840 0.060 0.000 0.769 73 L CB 0.101 42.169 42.059 0.014 0.000 0.908 73 L HN 0.412 nan 8.230 nan 0.000 0.438 74 D N -0.892 119.529 120.400 0.034 0.000 2.340 74 D HA -0.039 4.601 4.640 0.001 0.000 0.220 74 D C 0.196 176.517 176.300 0.036 0.000 1.039 74 D CA 0.698 54.714 54.000 0.026 0.000 0.866 74 D CB 0.355 41.160 40.800 0.010 0.000 0.913 74 D HN 0.198 nan 8.370 nan 0.000 0.523 75 D N 0.079 120.516 120.400 0.062 0.000 3.220 75 D HA 0.110 4.750 4.640 0.001 0.000 0.309 75 D C 1.268 177.599 176.300 0.052 0.000 1.276 75 D CA -0.177 53.856 54.000 0.055 0.000 0.736 75 D CB -0.076 40.766 40.800 0.069 0.000 1.304 75 D HN -0.105 nan 8.370 nan 0.000 0.582 76 L N 0.501 121.745 121.223 0.035 0.000 2.046 76 L HA 0.015 4.356 4.340 0.001 0.000 0.208 76 L C -0.610 176.245 176.870 -0.026 0.000 1.077 76 L CA 1.219 56.066 54.840 0.011 0.000 0.747 76 L CB -1.095 40.963 42.059 -0.001 0.000 0.896 76 L HN 0.226 nan 8.230 nan 0.000 0.432 77 P HA -0.144 nan 4.420 nan 0.000 0.215 77 P C 1.560 178.838 177.300 -0.037 0.000 1.153 77 P CA 1.729 64.805 63.100 -0.040 0.000 0.853 77 P CB -0.178 31.501 31.700 -0.034 0.000 0.788 78 G N 0.071 108.856 108.800 -0.025 0.000 2.404 78 G HA2 -0.215 3.745 3.960 0.001 0.000 0.215 78 G HA3 -0.215 3.745 3.960 0.001 0.000 0.215 78 G C 1.662 176.529 174.900 -0.056 0.000 1.174 78 G CA 0.914 45.998 45.100 -0.027 0.000 0.780 78 G HN 0.326 nan 8.290 nan 0.000 0.537 79 A N 0.045 122.814 122.820 -0.085 0.000 2.015 79 A HA 0.259 4.580 4.320 0.001 0.000 0.219 79 A C 2.078 179.585 177.584 -0.129 0.000 1.163 79 A CA 0.856 52.783 52.037 -0.184 0.000 0.646 79 A CB -0.178 18.633 19.000 -0.315 0.000 0.806 79 A HN 0.355 nan 8.150 nan 0.000 0.448 80 L N -1.072 120.102 121.223 -0.082 0.000 2.857 80 L HA 0.138 4.478 4.340 0.001 0.000 0.249 80 L C 2.132 178.979 176.870 -0.040 0.000 1.172 80 L CA 0.383 55.188 54.840 -0.060 0.000 0.980 80 L CB 0.117 42.134 42.059 -0.069 0.000 1.299 80 L HN 0.374 nan 8.230 nan 0.000 0.535 81 S N 1.510 117.186 115.700 -0.039 0.000 2.372 81 S HA -0.245 4.225 4.470 0.001 0.000 0.227 81 S C 1.825 176.421 174.600 -0.006 0.000 1.044 81 S CA 2.388 60.572 58.200 -0.027 0.000 1.050 81 S CB -0.106 63.079 63.200 -0.024 0.000 0.901 81 S HN 0.712 nan 8.310 nan 0.000 0.447 82 D N 1.192 121.593 120.400 0.001 0.000 2.123 82 D HA -0.157 4.483 4.640 0.001 0.000 0.196 82 D C 2.032 178.362 176.300 0.051 0.000 0.992 82 D CA 1.162 55.174 54.000 0.021 0.000 0.833 82 D CB -0.847 39.964 40.800 0.018 0.000 0.954 82 D HN 0.494 nan 8.370 nan 0.000 0.455 83 L N 0.375 121.640 121.223 0.070 0.000 2.217 83 L HA -0.078 4.263 4.340 0.001 0.000 0.211 83 L C 2.842 179.838 176.870 0.209 0.000 1.107 83 L CA 0.844 55.787 54.840 0.172 0.000 0.783 83 L CB -0.420 41.725 42.059 0.144 0.000 0.919 83 L HN 0.082 nan 8.230 nan 0.000 0.442 84 S N 0.147 115.882 115.700 0.059 0.000 2.368 84 S HA -0.206 4.265 4.470 0.001 0.000 0.224 84 S C 1.913 176.523 174.600 0.017 0.000 1.029 84 S CA 1.451 59.648 58.200 -0.005 0.000 0.988 84 S CB -0.247 62.912 63.200 -0.069 0.000 0.838 84 S HN 0.438 nan 8.310 nan 0.000 0.462 85 N N 0.771 119.492 118.700 0.035 0.000 2.120 85 N HA -0.107 4.634 4.740 0.001 0.000 0.188 85 N C 1.889 177.434 175.510 0.060 0.000 1.024 85 N CA 1.514 54.597 53.050 0.055 0.000 0.852 85 N CB -0.409 38.111 38.487 0.055 0.000 1.003 85 N HN 0.416 nan 8.380 nan 0.000 0.424 86 L N 1.065 122.316 121.223 0.048 0.000 2.017 86 L HA -0.142 4.199 4.340 0.001 0.000 0.208 86 L C 1.847 178.678 176.870 -0.065 0.000 1.073 86 L CA 1.956 56.779 54.840 -0.029 0.000 0.745 86 L CB -0.904 41.119 42.059 -0.059 0.000 0.894 86 L HN 0.210 nan 8.230 nan 0.000 0.432 87 H N -1.117 117.976 119.070 0.037 0.000 2.403 87 H HA 0.174 4.731 4.556 0.001 0.000 0.298 87 H C 2.008 177.371 175.328 0.058 0.000 1.059 87 H CA 1.332 57.428 56.048 0.080 0.000 1.363 87 H CB -0.106 29.768 29.762 0.187 0.000 1.410 87 H HN 0.496 nan 8.280 nan 0.000 0.528 88 A N -0.482 122.353 122.820 0.026 0.000 1.901 88 A HA -0.064 4.257 4.320 0.001 0.000 0.210 88 A C 1.931 179.547 177.584 0.053 0.000 1.208 88 A CA 1.090 52.987 52.037 -0.234 0.000 0.644 88 A CB -0.239 18.310 19.000 -0.753 0.000 0.863 88 A HN 0.393 nan 8.150 nan 0.000 0.454 89 H N -0.071 118.972 119.070 -0.046 0.000 2.355 89 H HA 0.142 4.698 4.556 -0.000 0.000 0.303 89 H C 1.935 177.277 175.328 0.024 0.000 1.061 89 H CA 1.822 57.873 56.048 0.005 0.000 1.368 89 H CB -0.012 29.740 29.762 -0.016 0.000 1.412 89 H HN 0.406 nan 8.280 nan 0.000 0.523 90 K N 0.013 120.408 120.400 -0.008 0.000 2.044 90 K HA 0.030 4.350 4.320 0.001 0.000 0.204 90 K C 2.087 178.678 176.600 -0.016 0.000 1.045 90 K CA 0.843 57.074 56.287 -0.093 0.000 0.951 90 K CB 0.056 32.482 32.500 -0.123 0.000 0.738 90 K HN 0.261 nan 8.250 nan 0.000 0.443 91 L N 0.265 121.493 121.223 0.007 0.000 2.375 91 L HA 0.126 4.467 4.340 0.001 0.000 0.215 91 L C 0.441 177.413 176.870 0.171 0.000 1.108 91 L CA 0.125 54.990 54.840 0.042 0.000 0.830 91 L CB -0.049 41.987 42.059 -0.039 0.000 0.959 91 L HN 0.216 nan 8.230 nan 0.000 0.457 92 R N 0.154 120.789 120.500 0.225 0.000 3.264 92 R HA -0.138 4.203 4.340 0.001 0.000 0.251 92 R C -0.574 175.963 176.300 0.395 0.000 0.971 92 R CA -0.142 56.162 56.100 0.341 0.000 0.658 92 R CB -1.809 28.636 30.300 0.241 0.000 1.095 92 R HN 0.040 nan 8.270 nan 0.000 0.443 93 V N 1.216 121.361 119.914 0.384 0.000 2.521 93 V HA -0.015 4.105 4.120 0.001 0.000 0.286 93 V C 1.051 177.359 176.094 0.357 0.000 1.034 93 V CA -0.101 62.336 62.300 0.229 0.000 1.045 93 V CB 1.101 32.948 31.823 0.041 0.000 0.974 93 V HN 0.216 nan 8.190 nan 0.000 0.480 94 D N 7.533 128.089 120.400 0.260 0.000 2.450 94 D HA 0.054 4.694 4.640 0.001 0.000 0.247 94 D C -1.421 175.025 176.300 0.243 0.000 1.162 94 D CA -1.556 52.555 54.000 0.184 0.000 0.879 94 D CB 1.820 42.727 40.800 0.179 0.000 1.163 94 D HN 0.246 nan 8.370 nan 0.000 0.472 95 P HA -0.144 nan 4.420 nan 0.000 0.218 95 P C 1.581 179.037 177.300 0.259 0.000 1.146 95 P CA 0.445 63.732 63.100 0.312 0.000 0.813 95 P CB 0.272 32.050 31.700 0.130 0.000 0.778 96 V N 0.283 120.276 119.914 0.132 0.000 2.490 96 V HA -0.226 3.894 4.120 0.001 0.000 0.250 96 V C 2.052 178.165 176.094 0.032 0.000 1.061 96 V CA 1.761 64.101 62.300 0.066 0.000 1.064 96 V CB -1.211 30.631 31.823 0.031 0.000 0.670 96 V HN 0.186 nan 8.190 nan 0.000 0.461 97 N N -0.148 118.567 118.700 0.024 0.000 2.381 97 N HA -0.090 4.650 4.740 0.001 0.000 0.182 97 N C 1.622 177.004 175.510 -0.213 0.000 1.025 97 N CA 1.221 54.194 53.050 -0.128 0.000 0.888 97 N CB -0.350 38.012 38.487 -0.209 0.000 0.965 97 N HN 0.494 nan 8.380 nan 0.000 0.438 98 F N 1.701 121.608 119.950 -0.071 0.000 2.186 98 F HA -0.024 4.495 4.527 -0.013 0.000 0.299 98 F C 2.221 177.974 175.800 -0.079 0.000 1.090 98 F CA 0.905 58.858 58.000 -0.079 0.000 1.307 98 F CB -0.053 38.901 39.000 -0.077 0.000 1.019 98 F HN -0.050 nan 8.300 nan 0.000 0.489 99 K N 0.337 120.791 120.400 0.089 0.000 2.097 99 K HA -0.130 4.190 4.320 0.001 0.000 0.206 99 K C 1.980 178.544 176.600 -0.060 0.000 1.049 99 K CA 1.231 57.527 56.287 0.015 0.000 0.933 99 K CB -0.399 32.095 32.500 -0.010 0.000 0.717 99 K HN 0.310 nan 8.250 nan 0.000 0.442 100 L N 0.499 121.611 121.223 -0.185 0.000 2.027 100 L HA -0.174 4.166 4.340 0.001 0.000 0.206 100 L C 2.439 179.210 176.870 -0.165 0.000 1.074 100 L CA 0.554 55.165 54.840 -0.381 0.000 0.745 100 L CB -0.489 41.176 42.059 -0.656 0.000 0.898 100 L HN 0.149 nan 8.230 nan 0.000 0.433 101 L N -0.475 120.668 121.223 -0.133 0.000 2.046 101 L HA -0.148 4.192 4.340 0.001 0.000 0.208 101 L C 2.587 179.447 176.870 -0.015 0.000 1.077 101 L CA 1.694 56.481 54.840 -0.087 0.000 0.747 101 L CB -0.554 41.425 42.059 -0.133 0.000 0.896 101 L HN 0.074 nan 8.230 nan 0.000 0.432 102 S N -1.178 114.533 115.700 0.018 0.000 2.359 102 S HA -0.292 4.179 4.470 0.001 0.000 0.224 102 S C 1.958 176.620 174.600 0.104 0.000 1.035 102 S CA 1.526 59.765 58.200 0.064 0.000 1.018 102 S CB -0.649 62.594 63.200 0.072 0.000 0.876 102 S HN 0.784 nan 8.310 nan 0.000 0.448 103 H N 0.549 119.632 119.070 0.022 0.000 2.352 103 H HA -0.080 4.483 4.556 0.011 0.000 0.299 103 H C 2.091 177.452 175.328 0.055 0.000 1.097 103 H CA 1.782 57.863 56.048 0.055 0.000 1.311 103 H CB -0.764 29.026 29.762 0.047 0.000 1.377 103 H HN 0.378 nan 8.280 nan 0.000 0.504 104 C N -0.094 119.151 119.300 -0.090 0.000 2.435 104 C HA -0.017 4.444 4.460 0.001 0.000 0.279 104 C C 2.950 177.869 174.990 -0.118 0.000 1.321 104 C CA 0.707 59.646 59.018 -0.133 0.000 1.752 104 C CB -1.100 26.634 27.740 -0.011 0.000 1.959 104 C HN 0.549 nan 8.230 nan 0.000 0.500 105 L N 0.192 121.388 121.223 -0.045 0.000 2.027 105 L HA -0.133 4.207 4.340 0.001 0.000 0.206 105 L C 2.528 179.374 176.870 -0.041 0.000 1.074 105 L CA 1.401 56.244 54.840 0.005 0.000 0.745 105 L CB -0.502 41.616 42.059 0.098 0.000 0.898 105 L HN 0.350 nan 8.230 nan 0.000 0.433 106 L N -1.196 120.006 121.223 -0.034 0.000 2.083 106 L HA -0.207 4.133 4.340 0.001 0.000 0.209 106 L C 2.689 179.334 176.870 -0.375 0.000 1.083 106 L CA 1.059 55.842 54.840 -0.095 0.000 0.752 106 L CB -0.600 41.499 42.059 0.067 0.000 0.899 106 L HN 0.201 nan 8.230 nan 0.000 0.433 107 S N -0.721 114.770 115.700 -0.348 0.000 2.370 107 S HA -0.186 4.285 4.470 0.001 0.000 0.226 107 S C 2.024 176.408 174.600 -0.360 0.000 1.033 107 S CA 1.911 59.887 58.200 -0.374 0.000 1.011 107 S CB -0.357 62.626 63.200 -0.361 0.000 0.852 107 S HN 0.451 nan 8.310 nan 0.000 0.457 108 T N 2.878 117.262 114.554 -0.284 0.000 2.746 108 T HA 0.050 4.401 4.350 0.001 0.000 0.267 108 T C 1.753 176.219 174.700 -0.390 0.000 1.039 108 T CA 0.941 62.888 62.100 -0.255 0.000 1.142 108 T CB -0.423 68.350 68.868 -0.158 0.000 0.866 108 T HN 0.259 nan 8.240 nan 0.000 0.444 109 L N 0.790 121.752 121.223 -0.436 0.000 2.083 109 L HA -0.067 4.274 4.340 0.001 0.000 0.209 109 L C 3.037 179.541 176.870 -0.610 0.000 1.083 109 L CA 1.149 55.702 54.840 -0.478 0.000 0.752 109 L CB -0.687 41.224 42.059 -0.247 0.000 0.899 109 L HN 0.234 nan 8.230 nan 0.000 0.433 110 A N -0.353 121.925 122.820 -0.903 0.000 1.930 110 A HA -0.124 4.196 4.320 0.001 0.000 0.217 110 A C 2.368 179.689 177.584 -0.438 0.000 1.175 110 A CA 1.526 53.069 52.037 -0.822 0.000 0.627 110 A CB -0.723 17.784 19.000 -0.823 0.000 0.815 110 A HN 0.179 nan 8.150 nan 0.000 0.443 111 V N -0.426 119.227 119.914 -0.434 0.000 2.295 111 V HA -0.231 3.889 4.120 0.001 0.000 0.246 111 V C 2.335 178.139 176.094 -0.483 0.000 1.049 111 V CA 2.104 64.137 62.300 -0.445 0.000 1.024 111 V CB -0.850 30.648 31.823 -0.541 0.000 0.648 111 V HN 0.673 nan 8.190 nan 0.000 0.447 112 H N -1.297 117.570 119.070 -0.338 0.000 2.547 112 H HA 0.298 4.854 4.556 -0.000 0.000 0.272 112 H C 0.853 176.072 175.328 -0.181 0.000 0.971 112 H CA 0.624 56.503 56.048 -0.281 0.000 1.245 112 H CB 0.573 30.061 29.762 -0.456 0.000 1.440 112 H HN 0.310 nan 8.280 nan 0.000 0.540 113 L N 2.605 123.783 121.223 -0.076 0.000 2.839 113 L HA 0.189 4.529 4.340 0.001 0.000 0.259 113 L C -1.669 175.214 176.870 0.023 0.000 1.369 113 L CA -1.148 53.691 54.840 -0.001 0.000 0.845 113 L CB 1.460 43.543 42.059 0.041 0.000 1.181 113 L HN -0.051 nan 8.230 nan 0.000 0.529 114 P HA -0.134 nan 4.420 nan 0.000 0.218 114 P C 0.713 178.057 177.300 0.073 0.000 1.149 114 P CA 1.300 64.412 63.100 0.019 0.000 0.817 114 P CB 0.329 32.015 31.700 -0.023 0.000 0.785 115 N N -0.171 118.562 118.700 0.055 0.000 2.416 115 N HA -0.049 4.691 4.740 0.001 0.000 0.177 115 N C 1.212 176.764 175.510 0.071 0.000 1.036 115 N CA 0.848 53.931 53.050 0.055 0.000 0.901 115 N CB -0.260 38.248 38.487 0.036 0.000 0.976 115 N HN 0.250 nan 8.380 nan 0.000 0.444 116 D N -0.458 119.998 120.400 0.093 0.000 2.346 116 D HA -0.032 4.609 4.640 0.001 0.000 0.206 116 D C -0.039 176.341 176.300 0.134 0.000 1.001 116 D CA 0.032 54.090 54.000 0.097 0.000 0.871 116 D CB 0.074 40.932 40.800 0.096 0.000 0.943 116 D HN 0.102 nan 8.370 nan 0.000 0.518 117 F N 3.321 123.276 119.950 0.007 0.000 2.640 117 F HA 0.082 4.607 4.527 -0.003 0.000 0.354 117 F C 0.820 176.640 175.800 0.033 0.000 1.213 117 F CA -0.553 57.451 58.000 0.006 0.000 1.314 117 F CB -0.449 38.526 39.000 -0.043 0.000 1.679 117 F HN -0.284 nan 8.300 nan 0.000 0.622 118 T N 0.767 115.262 114.554 -0.099 0.000 2.788 118 T HA 0.254 4.605 4.350 0.001 0.000 0.287 118 T C -1.573 173.042 174.700 -0.142 0.000 1.007 118 T CA -1.556 60.501 62.100 -0.072 0.000 1.005 118 T CB 1.143 69.992 68.868 -0.031 0.000 1.012 118 T HN 0.099 nan 8.240 nan 0.000 0.530 119 P HA -0.071 nan 4.420 nan 0.000 0.216 119 P C 1.700 178.952 177.300 -0.079 0.000 1.153 119 P CA 1.632 64.702 63.100 -0.051 0.000 0.858 119 P CB -0.343 31.341 31.700 -0.025 0.000 0.789 120 A N -0.773 122.009 122.820 -0.063 0.000 1.902 120 A HA -0.150 4.171 4.320 0.001 0.000 0.217 120 A C 2.350 179.899 177.584 -0.058 0.000 1.181 120 A CA 1.772 53.777 52.037 -0.052 0.000 0.623 120 A CB -1.656 17.324 19.000 -0.033 0.000 0.818 120 A HN 0.043 nan 8.150 nan 0.000 0.443 121 V N -0.386 119.475 119.914 -0.088 0.000 2.427 121 V HA -0.224 3.897 4.120 0.001 0.000 0.248 121 V C 2.524 178.537 176.094 -0.135 0.000 1.051 121 V CA 2.177 64.421 62.300 -0.092 0.000 1.048 121 V CB -0.947 30.822 31.823 -0.090 0.000 0.666 121 V HN 0.794 nan 8.190 nan 0.000 0.456 122 H N 1.317 120.105 119.070 -0.471 0.000 2.319 122 H HA -0.152 4.403 4.556 -0.002 0.000 0.299 122 H C 2.226 177.470 175.328 -0.140 0.000 1.092 122 H CA 2.105 57.842 56.048 -0.519 0.000 1.302 122 H CB -0.414 28.993 29.762 -0.592 0.000 1.373 122 H HN 0.347 nan 8.280 nan 0.000 0.497 123 A N -0.247 122.559 122.820 -0.023 0.000 1.902 123 A HA -0.144 4.176 4.320 0.001 0.000 0.217 123 A C 2.806 180.412 177.584 0.037 0.000 1.181 123 A CA 1.943 53.955 52.037 -0.041 0.000 0.623 123 A CB -0.776 18.180 19.000 -0.073 0.000 0.818 123 A HN 0.506 nan 8.150 nan 0.000 0.443 124 S N -0.208 115.516 115.700 0.040 0.000 2.383 124 S HA -0.038 4.433 4.470 0.001 0.000 0.227 124 S C 1.803 176.486 174.600 0.139 0.000 1.026 124 S CA 1.290 59.529 58.200 0.066 0.000 0.981 124 S CB -0.408 62.813 63.200 0.035 0.000 0.818 124 S HN 0.494 nan 8.310 nan 0.000 0.472 125 L N 1.121 122.448 121.223 0.173 0.000 2.093 125 L HA -0.147 4.194 4.340 0.001 0.000 0.208 125 L C 2.346 179.397 176.870 0.300 0.000 1.085 125 L CA 1.373 56.388 54.840 0.291 0.000 0.755 125 L CB -0.537 41.718 42.059 0.327 0.000 0.904 125 L HN 0.274 nan 8.230 nan 0.000 0.435 126 D N 0.181 120.729 120.400 0.247 0.000 2.097 126 D HA -0.203 4.437 4.640 0.001 0.000 0.195 126 D C 2.166 178.543 176.300 0.128 0.000 0.989 126 D CA 1.385 55.503 54.000 0.197 0.000 0.827 126 D CB 0.177 41.083 40.800 0.176 0.000 0.966 126 D HN 0.107 nan 8.370 nan 0.000 0.456 127 K N -0.780 119.691 120.400 0.119 0.000 2.057 127 K HA -0.136 4.185 4.320 0.001 0.000 0.207 127 K C 2.052 178.717 176.600 0.109 0.000 1.049 127 K CA 1.029 57.369 56.287 0.088 0.000 0.931 127 K CB -0.366 32.180 32.500 0.076 0.000 0.714 127 K HN 0.209 nan 8.250 nan 0.000 0.440 128 F N 1.983 121.940 119.950 0.011 0.000 2.095 128 F HA -0.180 4.350 4.527 0.005 0.000 0.298 128 F C 1.707 177.495 175.800 -0.020 0.000 1.104 128 F CA 1.412 59.402 58.000 -0.016 0.000 1.232 128 F CB -0.391 38.593 39.000 -0.027 0.000 0.987 128 F HN -0.116 nan 8.300 nan 0.000 0.475 129 L N -0.582 120.503 121.223 -0.229 0.000 2.083 129 L HA -0.204 4.137 4.340 0.001 0.000 0.209 129 L C 2.557 179.305 176.870 -0.204 0.000 1.083 129 L CA 1.346 55.992 54.840 -0.323 0.000 0.752 129 L CB -0.930 41.089 42.059 -0.068 0.000 0.899 129 L HN 0.111 nan 8.230 nan 0.000 0.433 130 S N -0.761 114.881 115.700 -0.097 0.000 2.382 130 S HA -0.152 4.319 4.470 0.001 0.000 0.228 130 S C 2.226 176.754 174.600 -0.120 0.000 1.027 130 S CA 1.445 59.600 58.200 -0.075 0.000 0.991 130 S CB -0.050 63.134 63.200 -0.026 0.000 0.823 130 S HN 0.356 nan 8.310 nan 0.000 0.469 131 S N 1.024 116.646 115.700 -0.131 0.000 2.368 131 S HA -0.046 4.425 4.470 0.001 0.000 0.224 131 S C 2.038 176.524 174.600 -0.190 0.000 1.029 131 S CA 0.947 59.072 58.200 -0.124 0.000 0.988 131 S CB -0.365 62.798 63.200 -0.061 0.000 0.838 131 S HN 0.320 nan 8.310 nan 0.000 0.462 132 V N 1.828 121.558 119.914 -0.306 0.000 2.287 132 V HA -0.183 3.937 4.120 0.001 0.000 0.248 132 V C 2.428 178.358 176.094 -0.274 0.000 1.053 132 V CA 1.974 64.082 62.300 -0.320 0.000 1.027 132 V CB -0.944 30.589 31.823 -0.484 0.000 0.646 132 V HN 0.427 nan 8.190 nan 0.000 0.447 133 S N -0.510 115.037 115.700 -0.255 0.000 2.368 133 S HA -0.211 4.259 4.470 0.001 0.000 0.225 133 S C 2.075 176.417 174.600 -0.430 0.000 1.030 133 S CA 1.931 59.925 58.200 -0.343 0.000 0.999 133 S CB -0.446 62.653 63.200 -0.168 0.000 0.844 133 S HN 0.683 nan 8.310 nan 0.000 0.459 134 T N 2.084 116.479 114.554 -0.264 0.000 2.746 134 T HA -0.064 4.286 4.350 0.001 0.000 0.267 134 T C 1.929 176.495 174.700 -0.223 0.000 1.039 134 T CA 1.231 63.204 62.100 -0.211 0.000 1.142 134 T CB -0.398 68.390 68.868 -0.133 0.000 0.866 134 T HN 0.186 nan 8.240 nan 0.000 0.444 135 V N 1.511 121.298 119.914 -0.212 0.000 2.343 135 V HA -0.080 4.041 4.120 0.001 0.000 0.247 135 V C 2.400 178.352 176.094 -0.237 0.000 1.051 135 V CA 1.387 63.576 62.300 -0.185 0.000 1.036 135 V CB -0.592 31.143 31.823 -0.147 0.000 0.654 135 V HN 0.467 nan 8.190 nan 0.000 0.451 136 L N 0.626 121.648 121.223 -0.336 0.000 2.456 136 L HA -0.071 4.270 4.340 0.001 0.000 0.224 136 L C 2.087 178.679 176.870 -0.464 0.000 1.148 136 L CA 1.710 56.321 54.840 -0.382 0.000 0.825 136 L CB -0.669 41.110 42.059 -0.466 0.000 0.937 136 L HN 0.597 nan 8.230 nan 0.000 0.450 137 T N -5.689 108.562 114.554 -0.505 0.000 3.085 137 T HA 0.037 4.387 4.350 0.001 0.000 0.264 137 T C 1.654 176.163 174.700 -0.318 0.000 1.019 137 T CA 0.359 62.194 62.100 -0.442 0.000 0.910 137 T CB 0.205 68.914 68.868 -0.265 0.000 1.059 137 T HN 0.261 nan 8.240 nan 0.000 0.542 138 S N 1.754 117.300 115.700 -0.256 0.000 2.474 138 S HA -0.042 4.428 4.470 0.001 0.000 0.235 138 S C 1.742 176.254 174.600 -0.148 0.000 0.997 138 S CA 0.108 58.213 58.200 -0.159 0.000 0.949 138 S CB -0.380 62.743 63.200 -0.129 0.000 0.766 138 S HN 0.286 nan 8.310 nan 0.000 0.517 139 K N 0.593 120.848 120.400 -0.241 0.000 2.432 139 K HA 0.095 4.415 4.320 0.001 0.000 0.196 139 K C 0.419 176.952 176.600 -0.113 0.000 1.038 139 K CA 0.577 56.747 56.287 -0.196 0.000 0.986 139 K CB -0.532 31.831 32.500 -0.228 0.000 0.782 139 K HN 0.570 nan 8.250 nan 0.000 0.485 140 Y N 0.356 120.630 120.300 -0.043 0.000 2.461 140 Y HA 0.172 4.724 4.550 0.003 0.000 0.277 140 Y C 0.873 176.749 175.900 -0.040 0.000 1.182 140 Y CA -0.249 57.830 58.100 -0.035 0.000 1.276 140 Y CB 0.199 38.642 38.460 -0.028 0.000 1.087 140 Y HN -0.142 nan 8.280 nan 0.000 0.519 141 R N 0.000 120.540 120.500 0.067 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 56.116 56.100 0.026 0.000 0.921 141 R CB 0.000 30.303 30.300 0.006 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535