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 1jig_1_B DATA FIRST_RESID 2 DATA SEQUENCE STKTNVVEVL NKQVANWNVL YVKLHNYHWY VTGPHFFTLH EKFEEFYNEA DATA SEQUENCE GTYIDELAER ILALEGKPLA TMKEYLATSS VNEGTSKESA EEMVQTLVND DATA SEQUENCE YSALIQELKE GMEVAGEAGD ATSADMLLAI HTTLEQHVWM LSAFLK 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 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 T N -1.088 113.469 114.554 0.006 0.000 2.940 3 T HA 0.531 4.883 4.350 0.003 0.000 0.288 3 T C 1.144 175.848 174.700 0.007 0.000 1.045 3 T CA -0.874 61.229 62.100 0.006 0.000 1.018 3 T CB 1.303 70.174 68.868 0.005 0.000 1.151 3 T HN 0.743 nan 8.240 nan 0.000 0.529 4 K N 0.071 120.475 120.400 0.007 0.000 2.097 4 K HA -0.121 4.200 4.320 0.003 0.000 0.206 4 K C 1.785 178.391 176.600 0.011 0.000 1.049 4 K CA 1.696 57.988 56.287 0.008 0.000 0.933 4 K CB -1.130 31.374 32.500 0.006 0.000 0.717 4 K HN 0.515 nan 8.250 nan 0.000 0.442 5 T N 1.426 115.986 114.554 0.010 0.000 2.788 5 T HA -0.084 4.267 4.350 0.003 0.000 0.268 5 T C 1.427 176.135 174.700 0.014 0.000 1.044 5 T CA 1.718 63.825 62.100 0.012 0.000 1.139 5 T CB -0.389 68.484 68.868 0.009 0.000 0.867 5 T HN 0.469 nan 8.240 nan 0.000 0.454 6 N N 0.468 119.176 118.700 0.013 0.000 2.120 6 N HA -0.080 4.661 4.740 0.003 0.000 0.188 6 N C 1.811 177.332 175.510 0.019 0.000 1.024 6 N CA 0.884 53.943 53.050 0.014 0.000 0.852 6 N CB -0.169 38.325 38.487 0.011 0.000 1.003 6 N HN 0.147 nan 8.380 nan 0.000 0.424 7 V N 0.645 120.570 119.914 0.019 0.000 2.358 7 V HA -0.151 3.971 4.120 0.003 0.000 0.246 7 V C 2.221 178.333 176.094 0.030 0.000 1.047 7 V CA 1.159 63.473 62.300 0.024 0.000 1.035 7 V CB -0.420 31.414 31.823 0.019 0.000 0.658 7 V HN 0.144 nan 8.190 nan 0.000 0.452 8 V N 0.375 120.305 119.914 0.026 0.000 2.407 8 V HA -0.208 3.913 4.120 0.003 0.000 0.248 8 V C 2.639 178.755 176.094 0.037 0.000 1.055 8 V CA 1.908 64.226 62.300 0.030 0.000 1.049 8 V CB -0.662 31.176 31.823 0.024 0.000 0.662 8 V HN 0.608 nan 8.190 nan 0.000 0.455 9 E N 0.698 120.917 120.200 0.031 0.000 2.047 9 E HA -0.165 4.187 4.350 0.003 0.000 0.191 9 E C 2.417 179.040 176.600 0.038 0.000 0.987 9 E CA 1.739 58.158 56.400 0.032 0.000 0.799 9 E CB -0.995 28.719 29.700 0.024 0.000 0.752 9 E HN 0.644 nan 8.360 nan 0.000 0.449 10 V N -0.352 119.584 119.914 0.038 0.000 2.407 10 V HA -0.208 3.913 4.120 0.003 0.000 0.248 10 V C 2.298 178.432 176.094 0.068 0.000 1.055 10 V CA 1.295 63.621 62.300 0.044 0.000 1.049 10 V CB -0.710 31.139 31.823 0.043 0.000 0.662 10 V HN 0.018 nan 8.190 nan 0.000 0.455 11 L N 1.231 122.499 121.223 0.075 0.000 2.093 11 L HA -0.027 4.315 4.340 0.003 0.000 0.208 11 L C 2.529 179.466 176.870 0.112 0.000 1.085 11 L CA 1.738 56.639 54.840 0.102 0.000 0.755 11 L CB -1.632 40.472 42.059 0.076 0.000 0.904 11 L HN 0.388 nan 8.230 nan 0.000 0.435 12 N N -0.388 118.365 118.700 0.087 0.000 2.270 12 N HA -0.182 4.559 4.740 0.003 0.000 0.181 12 N C 1.855 177.421 175.510 0.092 0.000 1.016 12 N CA 0.739 53.848 53.050 0.099 0.000 0.870 12 N CB 0.031 38.569 38.487 0.085 0.000 0.979 12 N HN 0.374 nan 8.380 nan 0.000 0.431 13 K N 0.686 121.121 120.400 0.058 0.000 2.097 13 K HA -0.089 4.233 4.320 0.003 0.000 0.205 13 K C 1.527 178.113 176.600 -0.025 0.000 1.050 13 K CA 1.014 57.312 56.287 0.018 0.000 0.938 13 K CB 0.249 32.746 32.500 -0.004 0.000 0.718 13 K HN 0.014 nan 8.250 nan 0.000 0.442 14 Q N 0.178 119.988 119.800 0.017 0.000 2.187 14 Q HA -0.053 4.288 4.340 0.003 0.000 0.199 14 Q C 2.191 178.301 176.000 0.184 0.000 0.957 14 Q CA 0.804 56.594 55.803 -0.023 0.000 0.857 14 Q CB -0.120 28.772 28.738 0.256 0.000 0.929 14 Q HN 0.170 nan 8.270 nan 0.000 0.453 15 V N 1.386 121.416 119.914 0.192 0.000 2.295 15 V HA -0.269 3.853 4.120 0.003 0.000 0.246 15 V C 2.366 178.403 176.094 -0.094 0.000 1.049 15 V CA 1.880 64.263 62.300 0.139 0.000 1.024 15 V CB -1.089 30.818 31.823 0.140 0.000 0.648 15 V HN 0.323 nan 8.190 nan 0.000 0.447 16 A N 0.437 123.226 122.820 -0.052 0.000 1.858 16 A HA -0.242 4.080 4.320 0.003 0.000 0.216 16 A C 2.076 179.547 177.584 -0.188 0.000 1.190 16 A CA 2.100 54.067 52.037 -0.116 0.000 0.617 16 A CB -0.757 18.318 19.000 0.126 0.000 0.827 16 A HN 0.591 nan 8.150 nan 0.000 0.443 17 N N -0.698 117.891 118.700 -0.185 0.000 2.069 17 N HA -0.176 4.566 4.740 0.003 0.000 0.191 17 N C 1.482 176.820 175.510 -0.287 0.000 1.031 17 N CA 1.416 54.286 53.050 -0.300 0.000 0.852 17 N CB -0.462 37.711 38.487 -0.524 0.000 1.018 17 N HN 0.725 nan 8.380 nan 0.000 0.423 18 W N 1.848 123.114 121.300 -0.057 0.000 2.595 18 W HA 0.133 4.797 4.660 0.006 0.000 0.257 18 W C 1.773 178.260 176.519 -0.054 0.000 1.267 18 W CA 0.134 57.469 57.345 -0.017 0.000 1.300 18 W CB -0.672 28.822 29.460 0.057 0.000 1.120 18 W HN 0.211 nan 8.180 nan 0.000 0.618 19 N N 0.032 118.695 118.700 -0.061 0.000 2.207 19 N HA -0.114 4.627 4.740 0.003 0.000 0.182 19 N C 1.745 177.249 175.510 -0.010 0.000 1.020 19 N CA 1.301 54.248 53.050 -0.171 0.000 0.858 19 N CB -0.279 37.758 38.487 -0.750 0.000 0.991 19 N HN -0.086 nan 8.380 nan 0.000 0.427 20 V N 2.183 122.062 119.914 -0.058 0.000 2.407 20 V HA -0.156 3.966 4.120 0.003 0.000 0.248 20 V C 2.405 178.483 176.094 -0.027 0.000 1.055 20 V CA 1.023 63.308 62.300 -0.024 0.000 1.049 20 V CB -0.333 31.456 31.823 -0.055 0.000 0.662 20 V HN 0.300 nan 8.190 nan 0.000 0.455 21 L N -1.080 120.136 121.223 -0.011 0.000 2.156 21 L HA -0.149 4.193 4.340 0.003 0.000 0.208 21 L C 2.347 179.264 176.870 0.077 0.000 1.095 21 L CA 2.064 56.899 54.840 -0.009 0.000 0.770 21 L CB -1.211 40.886 42.059 0.063 0.000 0.914 21 L HN 0.482 nan 8.230 nan 0.000 0.439 22 Y N 0.301 120.638 120.300 0.061 0.000 2.128 22 Y HA -0.254 4.296 4.550 0.001 0.000 0.284 22 Y C 2.504 178.446 175.900 0.069 0.000 1.154 22 Y CA 1.840 60.009 58.100 0.116 0.000 1.149 22 Y CB -0.126 38.405 38.460 0.118 0.000 0.976 22 Y HN -0.113 nan 8.280 nan 0.000 0.505 23 V N 0.784 120.754 119.914 0.093 0.000 2.307 23 V HA -0.285 3.836 4.120 0.003 0.000 0.245 23 V C 2.389 178.368 176.094 -0.191 0.000 1.045 23 V CA 2.282 64.543 62.300 -0.065 0.000 1.024 23 V CB -0.666 31.171 31.823 0.023 0.000 0.651 23 V HN 0.333 nan 8.190 nan 0.000 0.449 24 K N -0.210 120.055 120.400 -0.224 0.000 2.097 24 K HA -0.146 4.175 4.320 0.003 0.000 0.206 24 K C 2.095 178.326 176.600 -0.615 0.000 1.049 24 K CA 1.439 57.462 56.287 -0.439 0.000 0.933 24 K CB -0.181 32.037 32.500 -0.470 0.000 0.717 24 K HN 0.380 nan 8.250 nan 0.000 0.442 25 L N -0.125 120.833 121.223 -0.442 0.000 2.141 25 L HA -0.172 4.170 4.340 0.003 0.000 0.209 25 L C 2.460 179.036 176.870 -0.490 0.000 1.094 25 L CA 0.898 55.486 54.840 -0.420 0.000 0.763 25 L CB -0.447 41.498 42.059 -0.190 0.000 0.908 25 L HN 0.344 nan 8.230 nan 0.000 0.437 26 H N -0.671 117.979 119.070 -0.700 0.000 2.357 26 H HA -0.163 4.394 4.556 0.002 0.000 0.301 26 H C 2.029 176.682 175.328 -1.125 0.000 1.082 26 H CA 1.839 57.179 56.048 -1.179 0.000 1.342 26 H CB -0.034 28.841 29.762 -1.478 0.000 1.389 26 H HN 0.440 nan 8.280 nan 0.000 0.511 27 N N -0.022 118.418 118.700 -0.434 0.000 2.036 27 N HA -0.212 4.529 4.740 0.003 0.000 0.195 27 N C 1.575 177.313 175.510 0.379 0.000 1.037 27 N CA 1.281 54.396 53.050 0.108 0.000 0.855 27 N CB -0.055 38.444 38.487 0.020 0.000 1.033 27 N HN 0.119 nan 8.380 nan 0.000 0.423 28 Y N -0.175 120.091 120.300 -0.057 0.000 2.293 28 Y HA -0.100 4.451 4.550 0.002 0.000 0.291 28 Y C 2.411 178.461 175.900 0.250 0.000 1.137 28 Y CA 1.118 59.202 58.100 -0.026 0.000 1.202 28 Y CB -1.360 36.755 38.460 -0.575 0.000 0.990 28 Y HN 0.382 nan 8.280 nan 0.000 0.537 29 H N -1.055 118.111 119.070 0.159 0.000 2.387 29 H HA -0.186 4.371 4.556 0.002 0.000 0.299 29 H C 1.613 177.132 175.328 0.318 0.000 1.090 29 H CA 2.286 58.414 56.048 0.132 0.000 1.332 29 H CB -0.253 29.323 29.762 -0.309 0.000 1.386 29 H HN 0.115 nan 8.280 nan 0.000 0.516 30 W N -0.593 120.827 121.300 0.199 0.000 2.494 30 W HA 0.005 4.666 4.660 0.001 0.000 0.286 30 W C 1.326 177.792 176.519 -0.089 0.000 1.218 30 W CA 0.429 57.766 57.345 -0.012 0.000 1.313 30 W CB -1.075 28.290 29.460 -0.159 0.000 1.105 30 W HN 0.275 nan 8.180 nan 0.000 0.561 31 Y N 0.759 121.310 120.300 0.417 0.000 2.466 31 Y HA 0.068 4.620 4.550 0.003 0.000 0.272 31 Y C 1.373 177.410 175.900 0.228 0.000 1.169 31 Y CA -0.472 57.797 58.100 0.283 0.000 1.285 31 Y CB -0.829 37.779 38.460 0.248 0.000 1.078 31 Y HN -0.374 nan 8.280 nan 0.000 0.523 32 V N 0.150 120.291 119.914 0.379 0.000 2.763 32 V HA 0.421 4.543 4.120 0.003 0.000 0.306 32 V C 0.288 176.590 176.094 0.347 0.000 1.059 32 V CA -0.164 62.316 62.300 0.301 0.000 1.138 32 V CB 0.474 32.424 31.823 0.212 0.000 0.940 32 V HN 0.279 nan 8.190 nan 0.000 0.489 33 T N 0.185 114.884 114.554 0.242 0.000 2.812 33 T HA 0.898 5.250 4.350 0.003 0.000 0.294 33 T C 0.121 174.908 174.700 0.145 0.000 1.159 33 T CA -0.163 62.039 62.100 0.170 0.000 1.008 33 T CB 1.308 70.223 68.868 0.079 0.000 1.289 33 T HN 2.650 nan 8.240 nan 0.000 0.514 34 G N 1.170 110.019 108.800 0.082 0.000 2.612 34 G HA2 0.079 4.040 3.960 0.003 0.000 0.686 34 G HA3 0.079 4.040 3.960 0.003 0.000 0.686 34 G C -2.006 172.952 174.900 0.097 0.000 1.274 34 G CA -0.291 44.868 45.100 0.098 0.000 0.849 34 G HN 0.750 nan 8.290 nan 0.000 0.595 35 P HA -0.107 nan 4.420 nan 0.000 0.226 35 P C 0.661 177.896 177.300 -0.109 0.000 1.146 35 P CA 1.452 64.539 63.100 -0.021 0.000 0.773 35 P CB -0.105 31.553 31.700 -0.069 0.000 0.772 36 H N -2.358 116.785 119.070 0.121 0.000 2.524 36 H HA 0.200 4.757 4.556 0.002 0.000 0.299 36 H C 1.223 176.571 175.328 0.033 0.000 1.074 36 H CA -0.424 55.704 56.048 0.133 0.000 1.115 36 H CB -0.747 29.166 29.762 0.251 0.000 1.522 36 H HN 0.035 nan 8.280 nan 0.000 0.543 37 F N 0.333 120.231 119.950 -0.086 0.000 2.075 37 F HA -0.219 4.309 4.527 0.003 0.000 0.297 37 F C 1.279 176.925 175.800 -0.257 0.000 1.113 37 F CA 1.500 59.349 58.000 -0.252 0.000 1.218 37 F CB -0.336 38.357 39.000 -0.512 0.000 0.984 37 F HN 0.107 nan 8.300 nan 0.000 0.472 38 F N 0.430 120.355 119.950 -0.043 0.000 2.126 38 F HA -0.183 4.346 4.527 0.003 0.000 0.299 38 F C 2.909 178.584 175.800 -0.208 0.000 1.096 38 F CA 1.814 59.737 58.000 -0.128 0.000 1.255 38 F CB -1.626 37.407 39.000 0.054 0.000 0.997 38 F HN 0.102 nan 8.300 nan 0.000 0.479 39 T N -0.114 114.441 114.554 0.001 0.000 2.643 39 T HA -0.148 4.203 4.350 0.003 0.000 0.264 39 T C 2.048 176.523 174.700 -0.375 0.000 1.045 39 T CA 1.421 63.456 62.100 -0.108 0.000 1.155 39 T CB -0.376 68.506 68.868 0.022 0.000 0.863 39 T HN -0.026 nan 8.240 nan 0.000 0.420 40 L N 0.774 121.684 121.223 -0.522 0.000 2.017 40 L HA 0.044 4.386 4.340 0.003 0.000 0.208 40 L C 2.397 178.647 176.870 -1.032 0.000 1.073 40 L CA 2.053 56.269 54.840 -1.039 0.000 0.745 40 L CB -1.688 39.806 42.059 -0.942 0.000 0.894 40 L HN 0.533 nan 8.230 nan 0.000 0.432 41 H N -0.081 118.506 119.070 -0.804 0.000 2.289 41 H HA -0.175 4.383 4.556 0.002 0.000 0.294 41 H C 2.145 177.329 175.328 -0.240 0.000 1.095 41 H CA 2.137 57.811 56.048 -0.622 0.000 1.256 41 H CB 0.228 29.301 29.762 -1.149 0.000 1.359 41 H HN 0.262 nan 8.280 nan 0.000 0.487 42 E N 0.195 120.217 120.200 -0.296 0.000 2.047 42 E HA -0.131 4.220 4.350 0.003 0.000 0.191 42 E C 2.319 178.693 176.600 -0.378 0.000 0.987 42 E CA 0.851 57.102 56.400 -0.249 0.000 0.799 42 E CB -0.144 29.468 29.700 -0.147 0.000 0.752 42 E HN 0.251 nan 8.360 nan 0.000 0.449 43 K N 0.404 120.479 120.400 -0.543 0.000 2.044 43 K HA -0.128 4.193 4.320 0.003 0.000 0.210 43 K C 1.861 177.932 176.600 -0.881 0.000 1.049 43 K CA 1.024 56.833 56.287 -0.796 0.000 0.927 43 K CB -0.524 31.430 32.500 -0.911 0.000 0.713 43 K HN 0.040 nan 8.250 nan 0.000 0.443 44 F N 1.346 120.964 119.950 -0.553 0.000 2.269 44 F HA -0.065 4.464 4.527 0.002 0.000 0.301 44 F C 2.262 177.866 175.800 -0.327 0.000 1.082 44 F CA 0.858 58.665 58.000 -0.323 0.000 1.360 44 F CB -0.674 38.271 39.000 -0.091 0.000 1.041 44 F HN 0.201 nan 8.300 nan 0.000 0.512 45 E N 0.549 120.586 120.200 -0.271 0.000 2.072 45 E HA -0.157 4.194 4.350 0.003 0.000 0.191 45 E C 2.041 178.323 176.600 -0.530 0.000 0.985 45 E CA 0.901 57.010 56.400 -0.485 0.000 0.801 45 E CB 0.088 29.491 29.700 -0.495 0.000 0.750 45 E HN 0.296 nan 8.360 nan 0.000 0.452 46 E N 0.137 120.097 120.200 -0.401 0.000 2.077 46 E HA -0.156 4.195 4.350 0.003 0.000 0.193 46 E C 2.006 178.547 176.600 -0.099 0.000 0.989 46 E CA 0.627 56.850 56.400 -0.296 0.000 0.800 46 E CB -0.450 29.085 29.700 -0.276 0.000 0.746 46 E HN 0.269 nan 8.360 nan 0.000 0.452 47 F N 0.753 120.614 119.950 -0.148 0.000 2.134 47 F HA -0.201 4.328 4.527 0.002 0.000 0.299 47 F C 2.497 178.293 175.800 -0.006 0.000 1.097 47 F CA 0.821 58.793 58.000 -0.047 0.000 1.264 47 F CB -1.623 37.403 39.000 0.044 0.000 1.001 47 F HN 0.168 nan 8.300 nan 0.000 0.479 48 Y N 0.615 120.944 120.300 0.048 0.000 2.293 48 Y HA -0.092 4.460 4.550 0.005 0.000 0.291 48 Y C 1.797 177.747 175.900 0.083 0.000 1.137 48 Y CA 1.195 59.256 58.100 -0.065 0.000 1.202 48 Y CB -1.817 36.321 38.460 -0.536 0.000 0.990 48 Y HN 0.125 nan 8.280 nan 0.000 0.537 49 N N 0.219 118.585 118.700 -0.556 0.000 2.120 49 N HA -0.201 4.541 4.740 0.003 0.000 0.188 49 N C 1.893 177.387 175.510 -0.027 0.000 1.024 49 N CA 1.032 53.853 53.050 -0.383 0.000 0.852 49 N CB -0.197 38.021 38.487 -0.448 0.000 1.003 49 N HN 0.394 nan 8.380 nan 0.000 0.424 50 E N 1.312 121.522 120.200 0.016 0.000 2.072 50 E HA -0.117 4.235 4.350 0.003 0.000 0.191 50 E C 1.927 178.563 176.600 0.060 0.000 0.985 50 E CA 0.741 57.169 56.400 0.047 0.000 0.801 50 E CB -0.054 29.680 29.700 0.057 0.000 0.750 50 E HN 0.321 nan 8.360 nan 0.000 0.452 51 A N 0.781 123.690 122.820 0.149 0.000 1.908 51 A HA -0.148 4.174 4.320 0.003 0.000 0.218 51 A C 2.469 180.178 177.584 0.208 0.000 1.181 51 A CA 2.096 54.258 52.037 0.207 0.000 0.627 51 A CB -1.187 18.077 19.000 0.440 0.000 0.818 51 A HN 0.402 nan 8.150 nan 0.000 0.445 52 G N -0.621 108.358 108.800 0.298 0.000 2.418 52 G HA2 -0.202 3.759 3.960 0.003 0.000 0.217 52 G HA3 -0.202 3.759 3.960 0.003 0.000 0.217 52 G C 1.761 176.689 174.900 0.045 0.000 1.158 52 G CA 2.115 47.305 45.100 0.150 0.000 0.771 52 G HN 0.704 nan 8.290 nan 0.000 0.545 53 T N -2.033 112.550 114.554 0.047 0.000 2.821 53 T HA -0.158 4.193 4.350 0.003 0.000 0.267 53 T C 2.161 176.801 174.700 -0.101 0.000 1.046 53 T CA 1.213 63.303 62.100 -0.016 0.000 1.139 53 T CB -0.493 68.374 68.868 -0.000 0.000 0.871 53 T HN 0.209 nan 8.240 nan 0.000 0.454 54 Y N 2.602 122.750 120.300 -0.253 0.000 2.224 54 Y HA 0.030 4.580 4.550 0.001 0.000 0.289 54 Y C 2.370 178.117 175.900 -0.254 0.000 1.146 54 Y CA 0.906 58.752 58.100 -0.423 0.000 1.182 54 Y CB -0.544 37.333 38.460 -0.972 0.000 0.983 54 Y HN 0.429 nan 8.280 nan 0.000 0.524 55 I N -2.267 118.273 120.570 -0.051 0.000 2.226 55 I HA -0.233 3.938 4.170 0.003 0.000 0.245 55 I C 2.049 178.135 176.117 -0.052 0.000 1.100 55 I CA 2.314 63.613 61.300 -0.003 0.000 1.374 55 I CB -0.549 37.441 38.000 -0.017 0.000 1.057 55 I HN 0.014 nan 8.210 nan 0.000 0.413 56 D N 1.058 121.410 120.400 -0.080 0.000 2.144 56 D HA -0.175 4.467 4.640 0.003 0.000 0.200 56 D C 2.171 178.405 176.300 -0.110 0.000 0.978 56 D CA 1.177 55.133 54.000 -0.073 0.000 0.833 56 D CB 0.070 40.832 40.800 -0.063 0.000 0.961 56 D HN 0.380 nan 8.370 nan 0.000 0.470 57 E N 0.334 120.416 120.200 -0.198 0.000 2.031 57 E HA -0.136 4.215 4.350 0.003 0.000 0.193 57 E C 2.338 178.813 176.600 -0.207 0.000 0.994 57 E CA 0.441 56.691 56.400 -0.250 0.000 0.800 57 E CB -0.517 28.911 29.700 -0.453 0.000 0.752 57 E HN 0.325 nan 8.360 nan 0.000 0.447 58 L N 0.682 121.772 121.223 -0.221 0.000 2.012 58 L HA -0.119 4.223 4.340 0.003 0.000 0.210 58 L C 2.450 179.307 176.870 -0.022 0.000 1.073 58 L CA 1.735 56.522 54.840 -0.088 0.000 0.748 58 L CB -1.584 40.493 42.059 0.031 0.000 0.891 58 L HN 0.074 nan 8.230 nan 0.000 0.431 59 A N -0.341 122.473 122.820 -0.010 0.000 1.902 59 A HA -0.209 4.113 4.320 0.003 0.000 0.217 59 A C 2.164 179.746 177.584 -0.004 0.000 1.181 59 A CA 1.515 53.562 52.037 0.016 0.000 0.623 59 A CB -0.453 18.565 19.000 0.030 0.000 0.818 59 A HN 0.480 nan 8.150 nan 0.000 0.443 60 E N -0.996 119.187 120.200 -0.029 0.000 2.274 60 E HA -0.102 4.249 4.350 0.003 0.000 0.194 60 E C 2.119 178.702 176.600 -0.029 0.000 0.996 60 E CA 0.271 56.653 56.400 -0.029 0.000 0.840 60 E CB 0.004 29.679 29.700 -0.042 0.000 0.772 60 E HN 0.281 nan 8.360 nan 0.000 0.491 61 R N 0.514 120.992 120.500 -0.035 0.000 2.119 61 R HA 0.005 4.347 4.340 0.003 0.000 0.222 61 R C 2.295 178.589 176.300 -0.009 0.000 1.088 61 R CA 0.488 56.571 56.100 -0.028 0.000 0.984 61 R CB -0.509 29.769 30.300 -0.037 0.000 0.884 61 R HN 0.307 nan 8.270 nan 0.000 0.447 62 I N 0.520 121.091 120.570 0.002 0.000 2.315 62 I HA -0.219 3.953 4.170 0.003 0.000 0.248 62 I C 1.364 177.486 176.117 0.008 0.000 1.117 62 I CA 1.064 62.372 61.300 0.013 0.000 1.404 62 I CB 0.102 38.118 38.000 0.028 0.000 1.071 62 I HN 0.007 nan 8.210 nan 0.000 0.419 63 L N 1.275 122.501 121.223 0.004 0.000 2.056 63 L HA -0.125 4.216 4.340 0.003 0.000 0.207 63 L C 2.948 179.817 176.870 -0.002 0.000 1.078 63 L CA 2.031 56.873 54.840 0.002 0.000 0.749 63 L CB -2.137 39.922 42.059 -0.001 0.000 0.901 63 L HN 0.351 nan 8.230 nan 0.000 0.433 64 A N 0.566 123.383 122.820 -0.006 0.000 1.978 64 A HA -0.164 4.157 4.320 0.003 0.000 0.220 64 A C 1.774 179.356 177.584 -0.004 0.000 1.170 64 A CA 1.620 53.653 52.037 -0.007 0.000 0.636 64 A CB -0.652 18.340 19.000 -0.013 0.000 0.810 64 A HN 0.464 nan 8.150 nan 0.000 0.448 65 L N -2.597 118.625 121.223 -0.001 0.000 2.653 65 L HA 0.354 4.695 4.340 0.003 0.000 0.232 65 L C 0.764 177.636 176.870 0.003 0.000 1.169 65 L CA 0.749 55.590 54.840 0.002 0.000 0.951 65 L CB -0.465 41.596 42.059 0.004 0.000 1.181 65 L HN 0.464 nan 8.230 nan 0.000 0.460 66 E N 0.115 120.317 120.200 0.003 0.000 2.868 66 E HA -0.164 4.187 4.350 0.003 0.000 0.278 66 E C 0.229 176.832 176.600 0.006 0.000 1.009 66 E CA 0.661 57.063 56.400 0.003 0.000 0.856 66 E CB -1.191 28.510 29.700 0.002 0.000 1.428 66 E HN 0.677 nan 8.360 nan 0.000 0.423 67 G N 0.470 109.275 108.800 0.009 0.000 2.521 67 G HA2 0.550 4.511 3.960 0.003 0.000 0.323 67 G HA3 0.550 4.511 3.960 0.003 0.000 0.323 67 G C -0.568 174.341 174.900 0.014 0.000 1.211 67 G CA -0.697 44.410 45.100 0.012 0.000 0.979 67 G HN 0.039 nan 8.290 nan 0.000 0.490 68 K N 2.010 122.420 120.400 0.017 0.000 2.316 68 K HA 0.332 4.654 4.320 0.003 0.000 0.267 68 K C -2.571 174.046 176.600 0.030 0.000 1.025 68 K CA -1.838 54.460 56.287 0.018 0.000 0.896 68 K CB 2.125 34.631 32.500 0.011 0.000 1.124 68 K HN 0.312 nan 8.250 nan 0.000 0.451 69 P HA 0.186 nan 4.420 nan 0.000 0.279 69 P C 0.008 177.353 177.300 0.075 0.000 1.239 69 P CA -0.479 62.660 63.100 0.065 0.000 0.789 69 P CB 0.881 32.620 31.700 0.065 0.000 0.933 70 L N 2.276 123.568 121.223 0.116 0.000 2.499 70 L HA 0.171 4.513 4.340 0.003 0.000 0.273 70 L C 1.227 178.148 176.870 0.084 0.000 1.195 70 L CA 0.223 55.116 54.840 0.088 0.000 0.882 70 L CB 0.033 42.197 42.059 0.175 0.000 1.133 70 L HN 0.510 nan 8.230 nan 0.000 0.483 71 A N 2.189 124.944 122.820 -0.108 0.000 2.663 71 A HA 0.414 4.736 4.320 0.003 0.000 0.273 71 A C 0.084 177.506 177.584 -0.269 0.000 0.932 71 A CA -0.120 51.852 52.037 -0.109 0.000 1.055 71 A CB 0.318 19.313 19.000 -0.008 0.000 1.206 71 A HN 0.682 nan 8.150 nan 0.000 0.485 72 T N -4.449 109.756 114.554 -0.582 0.000 2.916 72 T HA 0.500 4.852 4.350 0.003 0.000 0.305 72 T C 0.852 175.139 174.700 -0.688 0.000 1.119 72 T CA -0.470 61.365 62.100 -0.441 0.000 1.008 72 T CB 1.363 70.085 68.868 -0.245 0.000 1.129 72 T HN 0.042 nan 8.240 nan 0.000 0.480 73 M N 1.020 120.442 119.600 -0.298 0.000 2.159 73 M HA 0.022 4.504 4.480 0.003 0.000 0.263 73 M C 2.381 178.631 176.300 -0.083 0.000 1.063 73 M CA 1.554 56.800 55.300 -0.090 0.000 1.110 73 M CB -0.256 32.362 32.600 0.031 0.000 1.374 73 M HN 0.843 nan 8.290 nan 0.000 0.411 74 K N -0.102 120.234 120.400 -0.106 0.000 2.103 74 K HA -0.196 4.126 4.320 0.003 0.000 0.207 74 K C 1.656 178.212 176.600 -0.073 0.000 1.048 74 K CA 1.358 57.606 56.287 -0.065 0.000 0.930 74 K CB 0.093 32.556 32.500 -0.062 0.000 0.716 74 K HN 0.258 nan 8.250 nan 0.000 0.444 75 E N -0.311 119.793 120.200 -0.160 0.000 2.158 75 E HA -0.132 4.219 4.350 0.003 0.000 0.191 75 E C 1.977 178.571 176.600 -0.010 0.000 0.982 75 E CA 0.904 57.231 56.400 -0.121 0.000 0.823 75 E CB -0.163 29.425 29.700 -0.185 0.000 0.766 75 E HN 0.383 nan 8.360 nan 0.000 0.468 76 Y N 0.858 121.161 120.300 0.006 0.000 2.181 76 Y HA -0.090 4.461 4.550 0.003 0.000 0.288 76 Y C 2.425 178.323 175.900 -0.004 0.000 1.146 76 Y CA 0.487 58.590 58.100 0.006 0.000 1.164 76 Y CB -0.895 37.574 38.460 0.014 0.000 0.982 76 Y HN -0.021 nan 8.280 nan 0.000 0.515 77 L N -0.935 120.379 121.223 0.152 0.000 2.141 77 L HA -0.158 4.183 4.340 0.003 0.000 0.209 77 L C 2.422 179.319 176.870 0.046 0.000 1.094 77 L CA 1.119 56.005 54.840 0.078 0.000 0.763 77 L CB -0.574 41.516 42.059 0.052 0.000 0.908 77 L HN 0.176 nan 8.230 nan 0.000 0.437 78 A N -0.937 121.906 122.820 0.038 0.000 2.169 78 A HA -0.066 4.255 4.320 0.003 0.000 0.212 78 A C 2.167 179.766 177.584 0.026 0.000 1.153 78 A CA 1.431 53.481 52.037 0.021 0.000 0.756 78 A CB -0.445 18.559 19.000 0.007 0.000 0.813 78 A HN 0.493 nan 8.150 nan 0.000 0.471 79 T N -2.956 111.627 114.554 0.048 0.000 3.026 79 T HA 0.132 4.483 4.350 0.003 0.000 0.245 79 T C 1.179 175.894 174.700 0.024 0.000 1.004 79 T CA 0.643 62.769 62.100 0.044 0.000 1.069 79 T CB -0.842 68.070 68.868 0.073 0.000 1.005 79 T HN 0.520 nan 8.240 nan 0.000 0.472 80 S N 2.286 118.002 115.700 0.027 0.000 2.573 80 S HA 0.279 4.751 4.470 0.003 0.000 0.277 80 S C 1.085 175.661 174.600 -0.039 0.000 1.346 80 S CA -0.058 58.128 58.200 -0.024 0.000 1.034 80 S CB 0.966 64.145 63.200 -0.035 0.000 0.879 80 S HN 0.592 nan 8.310 nan 0.000 0.528 81 S N 0.290 115.948 115.700 -0.070 0.000 2.540 81 S HA 0.224 4.695 4.470 0.003 0.000 0.218 81 S C 0.464 175.017 174.600 -0.077 0.000 0.977 81 S CA -0.102 58.059 58.200 -0.064 0.000 0.918 81 S CB -0.728 62.431 63.200 -0.067 0.000 0.806 81 S HN 1.150 nan 8.310 nan 0.000 0.496 82 V N 1.898 121.754 119.914 -0.097 0.000 2.407 82 V HA 0.495 4.616 4.120 0.003 0.000 0.278 82 V C -0.189 175.854 176.094 -0.085 0.000 1.037 82 V CA -1.364 60.871 62.300 -0.109 0.000 0.900 82 V CB 0.044 31.776 31.823 -0.153 0.000 0.983 82 V HN 0.508 nan 8.190 nan 0.000 0.459 83 N N 3.126 121.779 118.700 -0.078 0.000 2.530 83 N HA 0.263 5.005 4.740 0.003 0.000 0.273 83 N C -0.259 175.204 175.510 -0.079 0.000 1.173 83 N CA -0.761 52.253 53.050 -0.060 0.000 0.967 83 N CB 1.079 39.539 38.487 -0.045 0.000 1.109 83 N HN 0.803 nan 8.380 nan 0.000 0.453 84 E N 0.452 120.615 120.200 -0.062 0.000 2.374 84 E HA 0.116 4.467 4.350 0.003 0.000 0.260 84 E C 0.630 177.182 176.600 -0.080 0.000 1.101 84 E CA -0.689 55.663 56.400 -0.079 0.000 0.907 84 E CB 0.626 30.301 29.700 -0.041 0.000 1.014 84 E HN 0.702 nan 8.360 nan 0.000 0.427 85 G N 0.261 108.984 108.800 -0.128 0.000 2.491 85 G HA2 -0.037 3.925 3.960 0.003 0.000 0.238 85 G HA3 -0.037 3.925 3.960 0.003 0.000 0.238 85 G C 0.510 175.413 174.900 0.006 0.000 1.277 85 G CA -0.196 44.865 45.100 -0.065 0.000 0.851 85 G HN 0.430 nan 8.290 nan 0.000 0.573 86 T N 0.095 114.676 114.554 0.045 0.000 3.044 86 T HA 0.109 4.461 4.350 0.003 0.000 0.250 86 T C 1.516 176.174 174.700 -0.070 0.000 1.081 86 T CA 1.265 63.360 62.100 -0.008 0.000 1.040 86 T CB -0.475 68.391 68.868 -0.003 0.000 0.962 86 T HN 1.730 nan 8.240 nan 0.000 0.506 87 S N 1.375 117.028 115.700 -0.078 0.000 3.386 87 S HA -0.210 4.262 4.470 0.003 0.000 0.403 87 S C 0.353 174.774 174.600 -0.298 0.000 0.893 87 S CA 1.308 59.299 58.200 -0.348 0.000 1.336 87 S CB -1.819 60.940 63.200 -0.735 0.000 0.925 87 S HN 0.744 nan 8.310 nan 0.000 0.589 88 K N 0.178 120.488 120.400 -0.149 0.000 2.195 88 K HA -0.019 4.302 4.320 0.003 0.000 0.153 88 K C 0.118 176.686 176.600 -0.053 0.000 1.989 88 K CA 0.298 56.532 56.287 -0.088 0.000 1.067 88 K CB 0.054 32.515 32.500 -0.065 0.000 1.964 88 K HN 0.742 nan 8.250 nan 0.000 0.482 89 E N 2.053 122.212 120.200 -0.069 0.000 2.392 89 E HA 0.131 4.482 4.350 0.003 0.000 0.259 89 E C -0.102 176.453 176.600 -0.075 0.000 1.108 89 E CA -0.076 56.274 56.400 -0.084 0.000 0.916 89 E CB 1.190 30.804 29.700 -0.143 0.000 0.989 89 E HN 0.262 nan 8.360 nan 0.000 0.432 90 S N 0.411 116.080 115.700 -0.052 0.000 2.634 90 S HA 0.387 4.858 4.470 0.003 0.000 0.261 90 S C 1.246 175.828 174.600 -0.029 0.000 1.271 90 S CA -0.236 57.956 58.200 -0.015 0.000 0.985 90 S CB 1.082 64.284 63.200 0.004 0.000 0.968 90 S HN 0.731 nan 8.310 nan 0.000 0.568 91 A N 0.205 123.045 122.820 0.032 0.000 1.940 91 A HA -0.142 4.179 4.320 0.003 0.000 0.219 91 A C 2.162 179.778 177.584 0.053 0.000 1.176 91 A CA 1.797 53.872 52.037 0.063 0.000 0.631 91 A CB -1.245 17.828 19.000 0.122 0.000 0.814 91 A HN 1.002 nan 8.150 nan 0.000 0.446 92 E N -0.148 120.085 120.200 0.054 0.000 2.051 92 E HA -0.235 4.117 4.350 0.003 0.000 0.192 92 E C 1.768 178.375 176.600 0.011 0.000 0.991 92 E CA 1.388 57.824 56.400 0.059 0.000 0.799 92 E CB -0.192 29.531 29.700 0.038 0.000 0.748 92 E HN 0.638 nan 8.360 nan 0.000 0.449 93 E N 0.290 120.467 120.200 -0.038 0.000 2.077 93 E HA -0.197 4.155 4.350 0.003 0.000 0.193 93 E C 2.223 178.731 176.600 -0.153 0.000 0.989 93 E CA 1.188 57.543 56.400 -0.076 0.000 0.800 93 E CB -0.289 29.358 29.700 -0.088 0.000 0.746 93 E HN 0.465 nan 8.360 nan 0.000 0.452 94 M N 0.684 120.113 119.600 -0.286 0.000 2.086 94 M HA -0.166 4.316 4.480 0.003 0.000 0.261 94 M C 2.642 178.837 176.300 -0.176 0.000 1.067 94 M CA 1.607 56.561 55.300 -0.578 0.000 1.116 94 M CB -0.540 31.606 32.600 -0.755 0.000 1.348 94 M HN 0.080 nan 8.290 nan 0.000 0.407 95 V N -1.688 118.223 119.914 -0.005 0.000 2.295 95 V HA -0.226 3.896 4.120 0.003 0.000 0.246 95 V C 2.124 178.243 176.094 0.042 0.000 1.049 95 V CA 1.456 63.802 62.300 0.075 0.000 1.024 95 V CB -1.190 30.677 31.823 0.073 0.000 0.648 95 V HN 0.452 nan 8.190 nan 0.000 0.447 96 Q N 0.619 120.436 119.800 0.027 0.000 2.084 96 Q HA -0.149 4.193 4.340 0.003 0.000 0.202 96 Q C 2.435 178.434 176.000 -0.002 0.000 0.978 96 Q CA 2.417 58.234 55.803 0.023 0.000 0.844 96 Q CB -0.823 27.925 28.738 0.018 0.000 0.898 96 Q HN 0.755 nan 8.270 nan 0.000 0.426 97 T N 1.613 116.158 114.554 -0.015 0.000 2.746 97 T HA -0.111 4.241 4.350 0.003 0.000 0.267 97 T C 1.865 176.524 174.700 -0.068 0.000 1.039 97 T CA 0.766 62.860 62.100 -0.010 0.000 1.142 97 T CB -0.104 68.803 68.868 0.066 0.000 0.866 97 T HN 0.032 nan 8.240 nan 0.000 0.444 98 L N 0.812 121.976 121.223 -0.099 0.000 2.093 98 L HA 0.004 4.346 4.340 0.003 0.000 0.208 98 L C 2.586 179.290 176.870 -0.277 0.000 1.085 98 L CA 1.081 55.724 54.840 -0.328 0.000 0.755 98 L CB -1.060 40.816 42.059 -0.306 0.000 0.904 98 L HN 0.132 nan 8.230 nan 0.000 0.435 99 V N -0.200 119.681 119.914 -0.054 0.000 2.343 99 V HA -0.319 3.802 4.120 0.003 0.000 0.247 99 V C 2.127 178.234 176.094 0.023 0.000 1.051 99 V CA 2.027 64.356 62.300 0.049 0.000 1.036 99 V CB -0.764 31.101 31.823 0.069 0.000 0.654 99 V HN 0.553 nan 8.190 nan 0.000 0.451 100 N N -0.095 118.595 118.700 -0.018 0.000 2.084 100 N HA -0.184 4.558 4.740 0.003 0.000 0.190 100 N C 1.533 177.015 175.510 -0.046 0.000 1.030 100 N CA 1.436 54.474 53.050 -0.020 0.000 0.849 100 N CB -0.173 38.299 38.487 -0.024 0.000 1.012 100 N HN 0.479 nan 8.380 nan 0.000 0.423 101 D N 0.283 120.613 120.400 -0.117 0.000 2.097 101 D HA -0.134 4.507 4.640 0.003 0.000 0.195 101 D C 1.749 178.007 176.300 -0.069 0.000 0.989 101 D CA 1.127 55.034 54.000 -0.155 0.000 0.827 101 D CB -0.374 40.255 40.800 -0.285 0.000 0.966 101 D HN 0.281 nan 8.370 nan 0.000 0.456 102 Y N 1.564 121.815 120.300 -0.081 0.000 2.181 102 Y HA -0.110 4.441 4.550 0.003 0.000 0.288 102 Y C 2.798 178.656 175.900 -0.070 0.000 1.146 102 Y CA 0.368 58.420 58.100 -0.081 0.000 1.164 102 Y CB -0.900 37.514 38.460 -0.077 0.000 0.982 102 Y HN -0.107 nan 8.280 nan 0.000 0.515 103 S N -0.179 115.590 115.700 0.114 0.000 2.370 103 S HA -0.239 4.232 4.470 0.003 0.000 0.226 103 S C 2.350 176.965 174.600 0.024 0.000 1.033 103 S CA 1.186 59.417 58.200 0.052 0.000 1.011 103 S CB -0.643 62.582 63.200 0.042 0.000 0.852 103 S HN 0.512 nan 8.310 nan 0.000 0.457 104 A N 1.295 124.119 122.820 0.006 0.000 1.898 104 A HA 0.026 4.348 4.320 0.003 0.000 0.216 104 A C 2.095 179.664 177.584 -0.024 0.000 1.181 104 A CA 1.060 53.087 52.037 -0.015 0.000 0.620 104 A CB -0.673 18.304 19.000 -0.038 0.000 0.819 104 A HN 0.461 nan 8.150 nan 0.000 0.442 105 L N -0.333 120.870 121.223 -0.033 0.000 2.083 105 L HA -0.166 4.176 4.340 0.003 0.000 0.209 105 L C 2.401 179.272 176.870 0.003 0.000 1.083 105 L CA 0.656 55.456 54.840 -0.067 0.000 0.752 105 L CB -0.582 41.422 42.059 -0.091 0.000 0.899 105 L HN 0.300 nan 8.230 nan 0.000 0.433 106 I N -0.093 120.488 120.570 0.018 0.000 2.163 106 I HA -0.278 3.893 4.170 0.003 0.000 0.243 106 I C 2.715 178.900 176.117 0.114 0.000 1.085 106 I CA 1.526 62.844 61.300 0.031 0.000 1.347 106 I CB -0.957 37.000 38.000 -0.071 0.000 1.044 106 I HN 0.417 nan 8.210 nan 0.000 0.408 107 Q N 0.397 120.234 119.800 0.062 0.000 2.124 107 Q HA -0.178 4.164 4.340 0.003 0.000 0.202 107 Q C 2.045 178.075 176.000 0.049 0.000 0.977 107 Q CA 1.100 56.938 55.803 0.058 0.000 0.850 107 Q CB -0.098 28.659 28.738 0.030 0.000 0.901 107 Q HN 0.584 nan 8.270 nan 0.000 0.429 108 E N 0.235 120.451 120.200 0.027 0.000 2.072 108 E HA -0.117 4.235 4.350 0.003 0.000 0.191 108 E C 2.088 178.716 176.600 0.047 0.000 0.985 108 E CA 0.455 56.862 56.400 0.012 0.000 0.801 108 E CB -0.004 29.672 29.700 -0.039 0.000 0.750 108 E HN 0.210 nan 8.360 nan 0.000 0.452 109 L N 1.621 122.900 121.223 0.094 0.000 2.046 109 L HA -0.158 4.184 4.340 0.003 0.000 0.208 109 L C 2.243 179.168 176.870 0.092 0.000 1.077 109 L CA 1.593 56.520 54.840 0.145 0.000 0.747 109 L CB -1.018 41.197 42.059 0.260 0.000 0.896 109 L HN 0.087 nan 8.230 nan 0.000 0.432 110 K N -0.196 120.261 120.400 0.095 0.000 2.032 110 K HA -0.210 4.112 4.320 0.003 0.000 0.209 110 K C 1.941 178.546 176.600 0.009 0.000 1.048 110 K CA 1.687 57.984 56.287 0.016 0.000 0.927 110 K CB -0.076 32.453 32.500 0.049 0.000 0.712 110 K HN 0.442 nan 8.250 nan 0.000 0.441 111 E N -0.288 119.926 120.200 0.025 0.000 2.072 111 E HA -0.132 4.219 4.350 0.003 0.000 0.191 111 E C 2.208 178.819 176.600 0.018 0.000 0.985 111 E CA 1.010 57.420 56.400 0.016 0.000 0.801 111 E CB -0.199 29.511 29.700 0.016 0.000 0.750 111 E HN 0.447 nan 8.360 nan 0.000 0.452 112 G N 1.167 109.986 108.800 0.030 0.000 2.442 112 G HA2 -0.260 3.701 3.960 0.003 0.000 0.219 112 G HA3 -0.260 3.701 3.960 0.003 0.000 0.219 112 G C 1.556 176.475 174.900 0.031 0.000 1.141 112 G CA 0.649 45.773 45.100 0.039 0.000 0.763 112 G HN 0.099 nan 8.290 nan 0.000 0.554 113 M N 0.282 119.893 119.600 0.018 0.000 2.319 113 M HA 0.028 4.509 4.480 0.003 0.000 0.265 113 M C 2.406 178.703 176.300 -0.006 0.000 1.068 113 M CA 0.777 56.077 55.300 0.000 0.000 1.118 113 M CB -0.073 32.506 32.600 -0.035 0.000 1.395 113 M HN 0.204 nan 8.290 nan 0.000 0.435 114 E N 0.073 120.270 120.200 -0.005 0.000 2.028 114 E HA -0.139 4.213 4.350 0.003 0.000 0.191 114 E C 2.182 178.783 176.600 0.001 0.000 0.988 114 E CA 1.353 57.751 56.400 -0.004 0.000 0.799 114 E CB -0.581 29.118 29.700 -0.002 0.000 0.755 114 E HN 0.331 nan 8.360 nan 0.000 0.447 115 V N 2.066 121.984 119.914 0.007 0.000 2.287 115 V HA -0.274 3.848 4.120 0.003 0.000 0.248 115 V C 2.550 178.649 176.094 0.009 0.000 1.053 115 V CA 2.006 64.312 62.300 0.009 0.000 1.027 115 V CB -0.963 30.868 31.823 0.014 0.000 0.646 115 V HN 0.277 nan 8.190 nan 0.000 0.447 116 A N 0.453 123.280 122.820 0.012 0.000 1.902 116 A HA -0.090 4.231 4.320 0.003 0.000 0.217 116 A C 2.421 180.007 177.584 0.004 0.000 1.181 116 A CA 1.965 54.008 52.037 0.010 0.000 0.623 116 A CB -1.228 17.781 19.000 0.015 0.000 0.818 116 A HN 0.540 nan 8.150 nan 0.000 0.443 117 G N -0.274 108.526 108.800 0.001 0.000 2.418 117 G HA2 -0.195 3.766 3.960 0.003 0.000 0.217 117 G HA3 -0.195 3.766 3.960 0.003 0.000 0.217 117 G C 1.309 176.208 174.900 -0.002 0.000 1.158 117 G CA 0.861 45.960 45.100 -0.003 0.000 0.771 117 G HN 0.667 nan 8.290 nan 0.000 0.545 118 E N 0.539 120.738 120.200 -0.000 0.000 2.478 118 E HA 0.116 4.467 4.350 0.003 0.000 0.198 118 E C 2.264 178.865 176.600 0.001 0.000 1.046 118 E CA 0.478 56.878 56.400 0.000 0.000 0.870 118 E CB 0.084 29.785 29.700 0.001 0.000 0.818 118 E HN 0.453 nan 8.360 nan 0.000 0.527 119 A N 0.512 123.333 122.820 0.002 0.000 2.348 119 A HA 0.376 4.697 4.320 0.003 0.000 0.224 119 A C 1.567 179.152 177.584 0.002 0.000 1.227 119 A CA 0.488 52.527 52.037 0.003 0.000 0.885 119 A CB 0.117 19.121 19.000 0.005 0.000 0.933 119 A HN 0.241 nan 8.150 nan 0.000 0.506 120 G N 0.036 108.836 108.800 0.001 0.000 2.176 120 G HA2 -0.230 3.732 3.960 0.003 0.000 0.252 120 G HA3 -0.230 3.732 3.960 0.003 0.000 0.252 120 G C -0.177 174.723 174.900 -0.001 0.000 1.024 120 G CA 0.371 45.471 45.100 -0.001 0.000 0.755 120 G HN 0.501 nan 8.290 nan 0.000 0.507 121 D N 0.200 120.601 120.400 0.001 0.000 2.505 121 D HA 0.661 5.302 4.640 0.003 0.000 0.242 121 D C 1.452 177.752 176.300 -0.000 0.000 1.136 121 D CA 0.332 54.333 54.000 0.001 0.000 0.954 121 D CB 0.361 41.164 40.800 0.004 0.000 1.002 121 D HN 0.329 nan 8.370 nan 0.000 0.512 122 A N 2.264 125.082 122.820 -0.003 0.000 1.933 122 A HA -0.161 4.161 4.320 0.003 0.000 0.218 122 A C 2.152 179.733 177.584 -0.004 0.000 1.175 122 A CA 2.110 54.145 52.037 -0.004 0.000 0.628 122 A CB -0.681 18.316 19.000 -0.005 0.000 0.814 122 A HN 0.565 nan 8.150 nan 0.000 0.444 123 T N -1.356 113.194 114.554 -0.006 0.000 2.737 123 T HA -0.192 4.159 4.350 0.003 0.000 0.265 123 T C 2.154 176.850 174.700 -0.007 0.000 1.038 123 T CA 2.276 64.370 62.100 -0.009 0.000 1.144 123 T CB -0.996 67.864 68.868 -0.013 0.000 0.866 123 T HN 0.733 nan 8.240 nan 0.000 0.434 124 S N 2.448 118.147 115.700 -0.002 0.000 2.382 124 S HA 0.090 4.561 4.470 0.003 0.000 0.228 124 S C 2.503 177.114 174.600 0.018 0.000 1.027 124 S CA 1.023 59.227 58.200 0.007 0.000 0.991 124 S CB -1.079 62.130 63.200 0.014 0.000 0.823 124 S HN 0.806 nan 8.310 nan 0.000 0.469 125 A N 2.245 125.072 122.820 0.012 0.000 1.908 125 A HA -0.177 4.144 4.320 0.003 0.000 0.218 125 A C 2.130 179.722 177.584 0.013 0.000 1.181 125 A CA 1.785 53.829 52.037 0.012 0.000 0.627 125 A CB -1.113 17.887 19.000 -0.000 0.000 0.818 125 A HN 0.690 nan 8.150 nan 0.000 0.445 126 D N -0.745 119.659 120.400 0.007 0.000 2.144 126 D HA -0.177 4.465 4.640 0.003 0.000 0.200 126 D C 1.946 178.258 176.300 0.020 0.000 0.978 126 D CA 1.629 55.633 54.000 0.007 0.000 0.833 126 D CB -0.148 40.651 40.800 -0.002 0.000 0.961 126 D HN 0.508 nan 8.370 nan 0.000 0.470 127 M N -0.037 119.570 119.600 0.011 0.000 2.086 127 M HA -0.214 4.267 4.480 0.003 0.000 0.261 127 M C 1.928 178.281 176.300 0.088 0.000 1.067 127 M CA 1.202 56.502 55.300 0.001 0.000 1.116 127 M CB -0.023 32.545 32.600 -0.053 0.000 1.348 127 M HN -0.022 nan 8.290 nan 0.000 0.407 128 L N 0.467 121.758 121.223 0.113 0.000 2.083 128 L HA -0.179 4.162 4.340 0.003 0.000 0.209 128 L C 2.345 179.325 176.870 0.184 0.000 1.083 128 L CA 1.360 56.319 54.840 0.198 0.000 0.752 128 L CB -1.591 40.559 42.059 0.152 0.000 0.899 128 L HN 0.409 nan 8.230 nan 0.000 0.433 129 L N -0.105 121.177 121.223 0.099 0.000 2.017 129 L HA -0.148 4.194 4.340 0.003 0.000 0.208 129 L C 2.545 179.487 176.870 0.121 0.000 1.073 129 L CA 1.993 56.875 54.840 0.070 0.000 0.745 129 L CB -0.962 41.104 42.059 0.011 0.000 0.894 129 L HN 0.191 nan 8.230 nan 0.000 0.432 130 A N -0.563 122.323 122.820 0.109 0.000 1.948 130 A HA -0.253 4.069 4.320 0.003 0.000 0.220 130 A C 2.273 179.913 177.584 0.093 0.000 1.177 130 A CA 2.162 54.259 52.037 0.100 0.000 0.636 130 A CB -0.975 18.085 19.000 0.099 0.000 0.815 130 A HN 0.525 nan 8.150 nan 0.000 0.449 131 I N -1.149 119.514 120.570 0.155 0.000 2.286 131 I HA -0.163 4.009 4.170 0.003 0.000 0.245 131 I C 2.244 178.313 176.117 -0.080 0.000 1.104 131 I CA 1.891 63.102 61.300 -0.148 0.000 1.397 131 I CB -0.654 37.140 38.000 -0.343 0.000 1.072 131 I HN 0.576 nan 8.210 nan 0.000 0.417 132 H N 0.593 119.651 119.070 -0.020 0.000 2.319 132 H HA -0.197 4.360 4.556 0.002 0.000 0.297 132 H C 2.065 177.350 175.328 -0.072 0.000 1.097 132 H CA 2.543 58.577 56.048 -0.023 0.000 1.285 132 H CB -0.341 29.433 29.762 0.020 0.000 1.368 132 H HN 0.504 nan 8.280 nan 0.000 0.495 133 T N -1.424 113.181 114.554 0.085 0.000 2.720 133 T HA -0.184 4.168 4.350 0.003 0.000 0.268 133 T C 2.213 176.829 174.700 -0.140 0.000 1.037 133 T CA 2.533 64.638 62.100 0.009 0.000 1.144 133 T CB -1.124 67.765 68.868 0.035 0.000 0.864 133 T HN 0.545 nan 8.240 nan 0.000 0.444 134 T N 1.070 115.487 114.554 -0.228 0.000 2.812 134 T HA 0.134 4.486 4.350 0.003 0.000 0.264 134 T C 2.126 176.407 174.700 -0.699 0.000 1.042 134 T CA 0.766 62.609 62.100 -0.429 0.000 1.140 134 T CB -0.826 67.768 68.868 -0.457 0.000 0.870 134 T HN 0.379 nan 8.240 nan 0.000 0.445 135 L N 0.787 121.657 121.223 -0.588 0.000 2.083 135 L HA -0.053 4.289 4.340 0.003 0.000 0.209 135 L C 3.082 179.731 176.870 -0.368 0.000 1.083 135 L CA 1.620 56.099 54.840 -0.603 0.000 0.752 135 L CB -0.694 41.114 42.059 -0.418 0.000 0.899 135 L HN 0.381 nan 8.230 nan 0.000 0.433 136 E N -0.257 119.763 120.200 -0.300 0.000 2.150 136 E HA -0.203 4.148 4.350 0.003 0.000 0.193 136 E C 2.238 178.838 176.600 -0.001 0.000 0.985 136 E CA 0.787 57.095 56.400 -0.154 0.000 0.814 136 E CB 0.006 29.598 29.700 -0.180 0.000 0.752 136 E HN 0.515 nan 8.360 nan 0.000 0.466 137 Q N -0.023 119.753 119.800 -0.041 0.000 2.083 137 Q HA -0.126 4.215 4.340 0.003 0.000 0.198 137 Q C 2.068 178.173 176.000 0.176 0.000 0.969 137 Q CA 1.091 56.999 55.803 0.174 0.000 0.838 137 Q CB -0.331 28.459 28.738 0.086 0.000 0.900 137 Q HN 0.453 nan 8.270 nan 0.000 0.436 138 H N 0.358 119.380 119.070 -0.080 0.000 2.319 138 H HA -0.103 4.453 4.556 0.001 0.000 0.299 138 H C 2.286 177.603 175.328 -0.018 0.000 1.092 138 H CA 1.712 57.680 56.048 -0.133 0.000 1.302 138 H CB -0.883 28.571 29.762 -0.514 0.000 1.373 138 H HN 0.220 nan 8.280 nan 0.000 0.497 139 V N -0.992 119.010 119.914 0.148 0.000 2.392 139 V HA -0.212 3.910 4.120 0.003 0.000 0.249 139 V C 2.365 178.570 176.094 0.184 0.000 1.059 139 V CA 1.968 64.369 62.300 0.168 0.000 1.051 139 V CB -1.108 30.793 31.823 0.130 0.000 0.658 139 V HN 0.528 nan 8.190 nan 0.000 0.455 140 W N 1.426 122.770 121.300 0.074 0.000 2.354 140 W HA -0.110 4.551 4.660 0.001 0.000 0.315 140 W C 2.271 178.854 176.519 0.106 0.000 1.206 140 W CA 2.137 59.525 57.345 0.073 0.000 1.290 140 W CB -0.616 28.872 29.460 0.048 0.000 1.152 140 W HN 0.205 nan 8.180 nan 0.000 0.489 141 M N 0.286 119.460 119.600 -0.711 0.000 2.086 141 M HA -0.235 4.247 4.480 0.003 0.000 0.261 141 M C 2.112 178.276 176.300 -0.226 0.000 1.067 141 M CA 1.560 56.378 55.300 -0.803 0.000 1.116 141 M CB -1.011 31.197 32.600 -0.654 0.000 1.348 141 M HN 0.017 nan 8.290 nan 0.000 0.407 142 L N -0.480 120.717 121.223 -0.043 0.000 2.093 142 L HA -0.122 4.220 4.340 0.003 0.000 0.208 142 L C 2.494 179.438 176.870 0.124 0.000 1.085 142 L CA 1.604 56.485 54.840 0.069 0.000 0.755 142 L CB -1.404 40.734 42.059 0.132 0.000 0.904 142 L HN 0.302 nan 8.230 nan 0.000 0.435 143 S N 0.096 115.860 115.700 0.107 0.000 2.387 143 S HA -0.049 4.423 4.470 0.003 0.000 0.226 143 S C 2.184 176.859 174.600 0.125 0.000 1.026 143 S CA 0.958 59.233 58.200 0.126 0.000 0.972 143 S CB -0.052 63.232 63.200 0.139 0.000 0.814 143 S HN 0.479 nan 8.310 nan 0.000 0.477 144 A N 1.202 124.085 122.820 0.105 0.000 1.877 144 A HA -0.087 4.235 4.320 0.003 0.000 0.216 144 A C 1.862 179.501 177.584 0.092 0.000 1.186 144 A CA 1.401 53.500 52.037 0.104 0.000 0.620 144 A CB -0.960 18.073 19.000 0.054 0.000 0.822 144 A HN 0.486 nan 8.150 nan 0.000 0.443 145 F N 0.585 120.503 119.950 -0.054 0.000 2.120 145 F HA -0.157 4.372 4.527 0.003 0.000 0.300 145 F C 1.600 177.364 175.800 -0.060 0.000 1.095 145 F CA 1.767 59.728 58.000 -0.065 0.000 1.249 145 F CB -0.193 38.761 39.000 -0.077 0.000 0.995 145 F HN 0.122 nan 8.300 nan 0.000 0.480 146 L N 0.373 121.682 121.223 0.144 0.000 2.711 146 L HA -0.023 4.319 4.340 0.003 0.000 0.242 146 L C 0.823 177.679 176.870 -0.024 0.000 1.153 146 L CA 0.471 55.338 54.840 0.045 0.000 0.898 146 L CB -1.233 40.892 42.059 0.109 0.000 1.044 146 L HN 0.236 nan 8.230 nan 0.000 0.437 147 K N 0.000 120.374 120.400 -0.043 0.000 2.780 147 K HA 0.000 4.322 4.320 0.003 0.000 0.191 147 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 147 K CB 0.000 32.470 32.500 -0.051 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543