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 3dhr_1_G DATA FIRST_RESID 1 DATA SEQUENCE VLSANDKSNV KAVFAKIGGQ AGDLGGEALE RLFITYPQTK TYFPHFDLSH DATA SEQUENCE GSAQIKGHGK KVAEALVEAA NHIDDIAGAL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGHCFLVVVA VHFPSLLTPE VHASLDKFVL AVGTVLTAKY 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 0.000 176.111 176.094 0.029 0.000 1.182 1 V CA 0.000 62.316 62.300 0.026 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 L N 1.045 122.292 121.223 0.041 0.000 2.303 2 L HA 0.867 5.207 4.340 0.000 0.000 0.266 2 L C 0.899 177.790 176.870 0.036 0.000 1.011 2 L CA -0.133 54.737 54.840 0.050 0.000 0.818 2 L CB 2.089 44.195 42.059 0.079 0.000 1.326 2 L HN 0.507 nan 8.230 nan 0.000 0.435 3 S N 0.173 115.894 115.700 0.034 0.000 2.608 3 S HA 0.434 4.904 4.470 0.000 0.000 0.261 3 S C 1.162 175.775 174.600 0.021 0.000 1.314 3 S CA 0.021 58.235 58.200 0.024 0.000 0.992 3 S CB 1.021 64.235 63.200 0.022 0.000 0.935 3 S HN 0.740 nan 8.310 nan 0.000 0.564 4 A N 1.476 124.304 122.820 0.014 0.000 1.902 4 A HA -0.122 4.198 4.320 0.000 0.000 0.217 4 A C 2.092 179.681 177.584 0.008 0.000 1.181 4 A CA 2.023 54.065 52.037 0.008 0.000 0.623 4 A CB -1.687 17.316 19.000 0.005 0.000 0.818 4 A HN 0.969 nan 8.150 nan 0.000 0.443 5 N N 0.085 118.792 118.700 0.011 0.000 2.166 5 N HA -0.168 4.572 4.740 0.000 0.000 0.186 5 N C 1.224 176.745 175.510 0.018 0.000 1.019 5 N CA 1.858 54.915 53.050 0.012 0.000 0.856 5 N CB -0.240 38.255 38.487 0.014 0.000 0.993 5 N HN 0.409 nan 8.380 nan 0.000 0.426 6 D N 0.188 120.604 120.400 0.027 0.000 2.097 6 D HA -0.130 4.510 4.640 0.000 0.000 0.195 6 D C 1.731 178.047 176.300 0.026 0.000 0.989 6 D CA 1.074 55.098 54.000 0.040 0.000 0.827 6 D CB -0.155 40.680 40.800 0.058 0.000 0.966 6 D HN 0.396 nan 8.370 nan 0.000 0.456 7 K N 0.518 120.928 120.400 0.016 0.000 2.063 7 K HA -0.109 4.211 4.320 0.000 0.000 0.208 7 K C 2.261 178.846 176.600 -0.025 0.000 1.048 7 K CA 1.180 57.462 56.287 -0.007 0.000 0.928 7 K CB -0.226 32.272 32.500 -0.004 0.000 0.713 7 K HN -0.060 nan 8.250 nan 0.000 0.442 8 S N 1.004 116.696 115.700 -0.013 0.000 2.356 8 S HA -0.177 4.293 4.470 0.000 0.000 0.223 8 S C 1.626 176.216 174.600 -0.016 0.000 1.032 8 S CA 1.697 59.887 58.200 -0.016 0.000 1.005 8 S CB -0.323 62.872 63.200 -0.009 0.000 0.867 8 S HN 0.318 nan 8.310 nan 0.000 0.449 9 N N -0.011 118.687 118.700 -0.005 0.000 2.069 9 N HA -0.092 4.648 4.740 0.000 0.000 0.191 9 N C 1.709 177.214 175.510 -0.008 0.000 1.031 9 N CA 1.537 54.588 53.050 0.001 0.000 0.852 9 N CB -0.205 38.296 38.487 0.023 0.000 1.018 9 N HN 0.218 nan 8.380 nan 0.000 0.423 10 V N 1.487 121.387 119.914 -0.024 0.000 2.358 10 V HA -0.196 3.924 4.120 0.000 0.000 0.246 10 V C 2.013 178.100 176.094 -0.010 0.000 1.047 10 V CA 1.536 63.800 62.300 -0.060 0.000 1.035 10 V CB -0.367 31.308 31.823 -0.247 0.000 0.658 10 V HN 0.278 nan 8.190 nan 0.000 0.452 11 K N 0.210 120.581 120.400 -0.049 0.000 2.147 11 K HA -0.096 4.224 4.320 0.000 0.000 0.205 11 K C 2.261 178.858 176.600 -0.005 0.000 1.049 11 K CA 1.352 57.621 56.287 -0.031 0.000 0.936 11 K CB -0.330 32.137 32.500 -0.055 0.000 0.722 11 K HN 0.486 nan 8.250 nan 0.000 0.446 12 A N 0.993 123.800 122.820 -0.021 0.000 1.930 12 A HA -0.091 4.229 4.320 0.000 0.000 0.217 12 A C 2.329 179.868 177.584 -0.076 0.000 1.175 12 A CA 1.129 53.141 52.037 -0.042 0.000 0.627 12 A CB -0.441 18.536 19.000 -0.039 0.000 0.815 12 A HN 0.047 nan 8.150 nan 0.000 0.443 13 V N -1.453 118.418 119.914 -0.071 0.000 2.270 13 V HA -0.217 3.903 4.120 0.000 0.000 0.245 13 V C 2.233 178.171 176.094 -0.261 0.000 1.043 13 V CA 2.004 64.194 62.300 -0.183 0.000 1.014 13 V CB -0.961 30.756 31.823 -0.176 0.000 0.645 13 V HN 0.568 nan 8.190 nan 0.000 0.447 14 F N 0.345 120.214 119.950 -0.135 0.000 2.456 14 F HA 0.087 4.614 4.527 0.000 0.000 0.298 14 F C 2.302 178.036 175.800 -0.110 0.000 1.104 14 F CA 0.904 58.841 58.000 -0.104 0.000 1.435 14 F CB -0.500 38.440 39.000 -0.100 0.000 1.078 14 F HN 0.068 nan 8.300 nan 0.000 0.546 15 A N -0.041 122.794 122.820 0.024 0.000 1.897 15 A HA -0.185 4.135 4.320 0.000 0.000 0.215 15 A C 2.132 179.657 177.584 -0.098 0.000 1.181 15 A CA 1.669 53.690 52.037 -0.027 0.000 0.620 15 A CB -0.498 18.482 19.000 -0.034 0.000 0.821 15 A HN 0.218 nan 8.150 nan 0.000 0.443 16 K N 0.439 120.728 120.400 -0.184 0.000 2.026 16 K HA -0.043 4.277 4.320 0.000 0.000 0.208 16 K C 1.599 177.957 176.600 -0.402 0.000 1.048 16 K CA 1.748 57.851 56.287 -0.306 0.000 0.929 16 K CB -0.604 31.638 32.500 -0.430 0.000 0.713 16 K HN 0.474 nan 8.250 nan 0.000 0.439 17 I N 0.095 120.399 120.570 -0.443 0.000 2.163 17 I HA -0.194 3.976 4.170 0.000 0.000 0.243 17 I C 1.800 177.851 176.117 -0.110 0.000 1.085 17 I CA 1.146 62.242 61.300 -0.340 0.000 1.347 17 I CB -0.918 36.901 38.000 -0.301 0.000 1.044 17 I HN 0.569 nan 8.210 nan 0.000 0.408 18 G N 0.634 109.403 108.800 -0.052 0.000 2.622 18 G HA2 -0.371 3.589 3.960 0.000 0.000 0.307 18 G HA3 -0.371 3.589 3.960 0.000 0.000 0.307 18 G C 0.946 175.869 174.900 0.038 0.000 1.226 18 G CA 0.245 45.347 45.100 0.003 0.000 0.997 18 G HN 0.517 nan 8.290 nan 0.000 0.551 19 G N -0.269 108.550 108.800 0.033 0.000 2.848 19 G HA2 0.241 4.201 3.960 0.000 0.000 0.208 19 G HA3 0.241 4.201 3.960 0.000 0.000 0.208 19 G C 1.373 176.302 174.900 0.048 0.000 1.152 19 G CA 1.356 46.482 45.100 0.043 0.000 0.789 19 G HN 0.743 nan 8.290 nan 0.000 0.531 20 Q N -0.277 119.552 119.800 0.047 0.000 2.425 20 Q HA 0.309 4.649 4.340 0.000 0.000 0.204 20 Q C 2.599 178.629 176.000 0.050 0.000 0.933 20 Q CA 0.482 56.313 55.803 0.046 0.000 0.939 20 Q CB -0.019 28.761 28.738 0.070 0.000 1.044 20 Q HN 0.407 nan 8.270 nan 0.000 0.513 21 A N 0.365 123.234 122.820 0.082 0.000 1.873 21 A HA -0.209 4.111 4.320 0.000 0.000 0.218 21 A C 2.138 179.802 177.584 0.133 0.000 1.193 21 A CA 1.863 53.984 52.037 0.140 0.000 0.629 21 A CB -1.459 17.664 19.000 0.205 0.000 0.826 21 A HN 0.565 nan 8.150 nan 0.000 0.447 22 G N -0.399 108.460 108.800 0.099 0.000 2.476 22 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 22 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 22 G C 1.151 176.094 174.900 0.071 0.000 1.164 22 G CA 1.457 46.607 45.100 0.082 0.000 0.768 22 G HN 0.488 nan 8.290 nan 0.000 0.560 23 D N 0.204 120.633 120.400 0.048 0.000 2.144 23 D HA -0.021 4.619 4.640 0.000 0.000 0.200 23 D C 2.654 178.959 176.300 0.008 0.000 0.978 23 D CA 0.347 54.362 54.000 0.024 0.000 0.833 23 D CB -0.222 40.579 40.800 0.001 0.000 0.961 23 D HN 0.314 nan 8.370 nan 0.000 0.470 24 L N 0.110 121.330 121.223 -0.005 0.000 2.141 24 L HA 0.011 4.351 4.340 0.000 0.000 0.209 24 L C 2.482 179.417 176.870 0.109 0.000 1.094 24 L CA 1.132 55.955 54.840 -0.029 0.000 0.763 24 L CB -0.740 41.273 42.059 -0.077 0.000 0.908 24 L HN 0.086 nan 8.230 nan 0.000 0.437 25 G N 0.148 109.052 108.800 0.174 0.000 2.418 25 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 25 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 25 G C 1.590 176.564 174.900 0.123 0.000 1.158 25 G CA 0.763 45.974 45.100 0.185 0.000 0.771 25 G HN 0.471 nan 8.290 nan 0.000 0.545 26 G N 0.151 109.009 108.800 0.097 0.000 2.408 26 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 26 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 26 G C 1.540 176.491 174.900 0.086 0.000 1.150 26 G CA 1.078 46.233 45.100 0.092 0.000 0.776 26 G HN 0.514 nan 8.290 nan 0.000 0.542 27 E N 0.312 120.557 120.200 0.074 0.000 2.106 27 E HA 0.003 4.354 4.350 0.000 0.000 0.192 27 E C 2.796 179.428 176.600 0.053 0.000 0.984 27 E CA 0.738 57.182 56.400 0.073 0.000 0.806 27 E CB -0.145 29.596 29.700 0.068 0.000 0.750 27 E HN 0.344 nan 8.360 nan 0.000 0.458 28 A N 0.950 123.808 122.820 0.063 0.000 1.933 28 A HA -0.150 4.170 4.320 0.000 0.000 0.218 28 A C 2.146 179.719 177.584 -0.018 0.000 1.175 28 A CA 0.966 53.041 52.037 0.063 0.000 0.628 28 A CB -0.547 18.571 19.000 0.197 0.000 0.814 28 A HN 0.264 nan 8.150 nan 0.000 0.444 29 L N -1.070 120.127 121.223 -0.043 0.000 2.056 29 L HA -0.178 4.162 4.340 0.000 0.000 0.207 29 L C 2.662 179.389 176.870 -0.238 0.000 1.078 29 L CA 1.721 56.419 54.840 -0.237 0.000 0.749 29 L CB -0.496 41.513 42.059 -0.082 0.000 0.901 29 L HN 0.556 nan 8.230 nan 0.000 0.433 30 E N 0.421 120.634 120.200 0.021 0.000 2.058 30 E HA -0.256 4.094 4.350 0.000 0.000 0.194 30 E C 2.348 178.985 176.600 0.061 0.000 0.997 30 E CA 1.324 57.798 56.400 0.124 0.000 0.801 30 E CB 0.098 29.888 29.700 0.150 0.000 0.746 30 E HN 0.357 nan 8.360 nan 0.000 0.450 31 R N -0.003 120.502 120.500 0.009 0.000 2.120 31 R HA -0.141 4.199 4.340 0.000 0.000 0.234 31 R C 2.536 178.824 176.300 -0.020 0.000 1.123 31 R CA 0.975 57.070 56.100 -0.009 0.000 0.975 31 R CB -0.314 29.977 30.300 -0.014 0.000 0.866 31 R HN 0.215 nan 8.270 nan 0.000 0.446 32 L N 0.101 121.275 121.223 -0.083 0.000 1.994 32 L HA -0.121 4.219 4.340 0.000 0.000 0.208 32 L C 1.732 178.585 176.870 -0.028 0.000 1.071 32 L CA 1.778 56.578 54.840 -0.066 0.000 0.745 32 L CB -0.361 41.502 42.059 -0.327 0.000 0.892 32 L HN -0.039 nan 8.230 nan 0.000 0.431 33 F N -0.672 119.320 119.950 0.069 0.000 2.234 33 F HA -0.123 4.404 4.527 0.000 0.000 0.299 33 F C 2.440 178.261 175.800 0.034 0.000 1.087 33 F CA 1.421 59.448 58.000 0.046 0.000 1.340 33 F CB -0.752 38.240 39.000 -0.013 0.000 1.031 33 F HN 0.130 nan 8.300 nan 0.000 0.500 34 I N -0.126 120.542 120.570 0.163 0.000 2.333 34 I HA -0.217 3.954 4.170 0.000 0.000 0.246 34 I C 2.428 178.531 176.117 -0.024 0.000 1.106 34 I CA 1.789 63.130 61.300 0.068 0.000 1.411 34 I CB -0.317 37.707 38.000 0.040 0.000 1.082 34 I HN 0.275 nan 8.210 nan 0.000 0.420 35 T N -1.868 112.610 114.554 -0.127 0.000 2.937 35 T HA -0.089 4.261 4.350 0.000 0.000 0.260 35 T C 0.366 174.767 174.700 -0.498 0.000 1.051 35 T CA 0.662 62.532 62.100 -0.383 0.000 1.141 35 T CB -0.431 68.067 68.868 -0.617 0.000 0.879 35 T HN 0.331 nan 8.240 nan 0.000 0.459 36 Y N 1.524 121.866 120.300 0.069 0.000 2.837 36 Y HA 0.459 5.009 4.550 0.000 0.000 0.356 36 Y C -2.269 173.703 175.900 0.120 0.000 1.035 36 Y CA -3.117 55.030 58.100 0.078 0.000 1.165 36 Y CB 1.297 39.794 38.460 0.063 0.000 1.147 36 Y HN 0.110 nan 8.280 nan 0.000 0.628 37 P HA -0.163 nan 4.420 nan 0.000 0.222 37 P C 1.271 178.688 177.300 0.195 0.000 1.147 37 P CA 1.368 64.580 63.100 0.186 0.000 0.790 37 P CB 0.394 32.160 31.700 0.110 0.000 0.780 38 Q N -0.716 119.200 119.800 0.193 0.000 2.181 38 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 38 Q C 1.978 178.117 176.000 0.232 0.000 0.980 38 Q CA 2.120 58.024 55.803 0.168 0.000 0.862 38 Q CB -0.799 28.030 28.738 0.151 0.000 0.905 38 Q HN 0.399 nan 8.270 nan 0.000 0.429 39 T N -1.837 112.913 114.554 0.328 0.000 3.007 39 T HA -0.062 4.289 4.350 0.000 0.000 0.270 39 T C 1.445 176.509 174.700 0.606 0.000 1.107 39 T CA 0.674 63.056 62.100 0.470 0.000 1.118 39 T CB -0.008 69.078 68.868 0.364 0.000 0.889 39 T HN 0.176 nan 8.240 nan 0.000 0.506 40 K N 1.346 121.994 120.400 0.414 0.000 2.147 40 K HA -0.095 4.225 4.320 0.000 0.000 0.205 40 K C 2.704 179.394 176.600 0.150 0.000 1.049 40 K CA 1.718 58.114 56.287 0.181 0.000 0.936 40 K CB -0.613 31.898 32.500 0.018 0.000 0.722 40 K HN 0.689 nan 8.250 nan 0.000 0.446 41 T N -1.363 113.243 114.554 0.086 0.000 2.897 41 T HA -0.201 4.149 4.350 0.000 0.000 0.271 41 T C 1.607 176.195 174.700 -0.186 0.000 1.084 41 T CA 1.090 63.136 62.100 -0.089 0.000 1.123 41 T CB -0.426 68.326 68.868 -0.193 0.000 0.865 41 T HN 0.196 nan 8.240 nan 0.000 0.496 42 Y N 0.262 120.547 120.300 -0.025 0.000 2.561 42 Y HA 0.354 4.904 4.550 0.000 0.000 0.291 42 Y C 0.495 176.052 175.900 -0.573 0.000 1.141 42 Y CA -0.419 57.522 58.100 -0.265 0.000 1.303 42 Y CB -0.085 38.181 38.460 -0.323 0.000 1.015 42 Y HN 0.250 nan 8.280 nan 0.000 0.547 43 F N 0.986 120.855 119.950 -0.134 0.000 2.389 43 F HA 0.317 4.844 4.527 0.000 0.000 0.327 43 F C -1.615 174.132 175.800 -0.089 0.000 1.204 43 F CA -2.601 55.189 58.000 -0.351 0.000 1.209 43 F CB 0.528 39.077 39.000 -0.752 0.000 1.460 43 F HN -0.096 nan 8.300 nan 0.000 0.537 44 P HA -0.193 nan 4.420 nan 0.000 0.215 44 P C 0.304 177.413 177.300 -0.318 0.000 1.157 44 P CA 1.796 64.773 63.100 -0.205 0.000 0.874 44 P CB 0.076 31.603 31.700 -0.289 0.000 0.790 45 H N -2.400 116.835 119.070 0.275 0.000 2.507 45 H HA 0.349 4.905 4.556 0.000 0.000 0.281 45 H C -0.418 174.948 175.328 0.063 0.000 1.160 45 H CA -0.498 55.626 56.048 0.126 0.000 0.981 45 H CB -1.031 28.747 29.762 0.027 0.000 1.665 45 H HN 0.062 nan 8.280 nan 0.000 0.554 46 F N 0.954 120.928 119.950 0.040 0.000 2.420 46 F HA 0.131 4.658 4.527 0.000 0.000 0.342 46 F C 0.592 176.360 175.800 -0.054 0.000 1.113 46 F CA -1.047 56.953 58.000 -0.001 0.000 1.059 46 F CB 1.041 40.024 39.000 -0.028 0.000 1.128 46 F HN 0.168 nan 8.300 nan 0.000 0.475 47 D N 4.740 125.177 120.400 0.060 0.000 2.338 47 D HA 0.139 4.779 4.640 0.000 0.000 0.255 47 D C 0.102 176.415 176.300 0.022 0.000 1.237 47 D CA 0.362 54.377 54.000 0.025 0.000 0.883 47 D CB 0.681 41.481 40.800 0.000 0.000 1.087 47 D HN 0.527 nan 8.370 nan 0.000 0.485 48 L N 2.926 124.127 121.223 -0.036 0.000 3.066 48 L HA 0.111 4.451 4.340 0.000 0.000 0.265 48 L C 0.921 177.785 176.870 -0.009 0.000 1.232 48 L CA -0.373 54.406 54.840 -0.103 0.000 1.031 48 L CB 0.085 41.920 42.059 -0.373 0.000 1.379 48 L HN 0.249 nan 8.230 nan 0.000 0.563 49 S N -2.157 113.555 115.700 0.020 0.000 2.614 49 S HA 0.129 4.599 4.470 0.000 0.000 0.265 49 S C 0.041 174.694 174.600 0.089 0.000 1.303 49 S CA -0.496 57.739 58.200 0.059 0.000 1.000 49 S CB 0.706 63.934 63.200 0.047 0.000 0.935 49 S HN 0.344 nan 8.310 nan 0.000 0.551 50 H N 0.448 119.540 119.070 0.037 0.000 3.034 50 H HA 0.361 4.917 4.556 0.000 0.000 0.324 50 H C 1.547 176.898 175.328 0.038 0.000 1.015 50 H CA 1.484 57.557 56.048 0.041 0.000 1.429 50 H CB -0.421 29.359 29.762 0.031 0.000 1.429 50 H HN 1.258 nan 8.280 nan 0.000 0.585 51 G N 3.475 111.940 108.800 -0.558 0.000 2.143 51 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 51 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 51 G C 0.193 175.000 174.900 -0.156 0.000 0.991 51 G CA 0.317 45.154 45.100 -0.439 0.000 0.689 51 G HN 0.780 nan 8.290 nan 0.000 0.522 52 S N -0.120 115.536 115.700 -0.074 0.000 2.568 52 S HA 0.462 4.932 4.470 0.000 0.000 0.282 52 S C 1.782 176.382 174.600 -0.001 0.000 1.338 52 S CA 0.382 58.572 58.200 -0.017 0.000 1.045 52 S CB 1.520 64.731 63.200 0.019 0.000 0.873 52 S HN 1.408 nan 8.310 nan 0.000 0.516 53 A N 1.919 124.741 122.820 0.003 0.000 2.067 53 A HA -0.109 4.211 4.320 0.000 0.000 0.219 53 A C 2.029 179.641 177.584 0.048 0.000 1.158 53 A CA 1.008 53.055 52.037 0.016 0.000 0.661 53 A CB -0.350 18.652 19.000 0.004 0.000 0.801 53 A HN 0.854 nan 8.150 nan 0.000 0.452 54 Q N -0.680 119.155 119.800 0.058 0.000 2.123 54 Q HA 0.062 4.402 4.340 0.000 0.000 0.196 54 Q C 1.948 178.088 176.000 0.234 0.000 0.958 54 Q CA 0.996 56.873 55.803 0.123 0.000 0.841 54 Q CB -0.148 28.626 28.738 0.060 0.000 0.915 54 Q HN 0.717 nan 8.270 nan 0.000 0.455 55 I N 0.920 121.597 120.570 0.177 0.000 2.179 55 I HA -0.287 3.883 4.170 0.000 0.000 0.242 55 I C 2.195 178.413 176.117 0.169 0.000 1.088 55 I CA 1.245 62.659 61.300 0.189 0.000 1.357 55 I CB -0.254 37.832 38.000 0.144 0.000 1.051 55 I HN 0.139 nan 8.210 nan 0.000 0.409 56 K N 0.845 121.310 120.400 0.108 0.000 2.032 56 K HA -0.150 4.170 4.320 0.000 0.000 0.209 56 K C 2.174 178.839 176.600 0.108 0.000 1.048 56 K CA 1.618 57.956 56.287 0.085 0.000 0.927 56 K CB -0.537 31.990 32.500 0.045 0.000 0.712 56 K HN 0.454 nan 8.250 nan 0.000 0.441 57 G N 0.251 109.129 108.800 0.130 0.000 2.433 57 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 57 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 57 G C 1.330 176.347 174.900 0.195 0.000 1.186 57 G CA 1.267 46.454 45.100 0.145 0.000 0.779 57 G HN 0.365 nan 8.290 nan 0.000 0.543 58 H N 0.596 119.772 119.070 0.177 0.000 2.423 58 H HA 0.071 4.627 4.556 0.000 0.000 0.297 58 H C 2.650 178.068 175.328 0.151 0.000 1.075 58 H CA 1.583 57.753 56.048 0.204 0.000 1.342 58 H CB -0.394 29.536 29.762 0.280 0.000 1.395 58 H HN 0.258 nan 8.280 nan 0.000 0.530 59 G N 0.325 109.211 108.800 0.144 0.000 2.418 59 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 59 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 59 G C 1.698 176.626 174.900 0.045 0.000 1.158 59 G CA 0.769 45.918 45.100 0.082 0.000 0.771 59 G HN 0.399 nan 8.290 nan 0.000 0.545 60 K N 0.356 120.788 120.400 0.054 0.000 2.057 60 K HA -0.068 4.252 4.320 0.000 0.000 0.207 60 K C 2.518 179.131 176.600 0.022 0.000 1.049 60 K CA 1.301 57.618 56.287 0.050 0.000 0.931 60 K CB -0.135 32.399 32.500 0.056 0.000 0.714 60 K HN 0.205 nan 8.250 nan 0.000 0.440 61 K N 0.009 120.399 120.400 -0.017 0.000 2.026 61 K HA -0.124 4.197 4.320 0.000 0.000 0.208 61 K C 1.961 178.516 176.600 -0.075 0.000 1.048 61 K CA 1.544 57.800 56.287 -0.051 0.000 0.929 61 K CB -0.053 32.396 32.500 -0.086 0.000 0.713 61 K HN -0.027 nan 8.250 nan 0.000 0.439 62 V N 1.152 120.985 119.914 -0.136 0.000 2.343 62 V HA -0.264 3.856 4.120 0.000 0.000 0.247 62 V C 2.294 178.372 176.094 -0.027 0.000 1.051 62 V CA 2.064 64.312 62.300 -0.087 0.000 1.036 62 V CB -0.697 31.078 31.823 -0.080 0.000 0.654 62 V HN 0.381 nan 8.190 nan 0.000 0.451 63 A N -0.405 122.430 122.820 0.025 0.000 1.898 63 A HA -0.231 4.089 4.320 0.000 0.000 0.216 63 A C 2.182 179.823 177.584 0.094 0.000 1.181 63 A CA 1.805 53.900 52.037 0.097 0.000 0.620 63 A CB -0.470 18.619 19.000 0.149 0.000 0.819 63 A HN 0.607 nan 8.150 nan 0.000 0.442 64 E N -0.345 119.889 120.200 0.058 0.000 2.150 64 E HA -0.081 4.269 4.350 0.000 0.000 0.193 64 E C 2.225 178.838 176.600 0.022 0.000 0.985 64 E CA 0.811 57.240 56.400 0.047 0.000 0.814 64 E CB -0.232 29.491 29.700 0.038 0.000 0.752 64 E HN 0.632 nan 8.360 nan 0.000 0.466 65 A N 0.892 123.713 122.820 0.003 0.000 1.930 65 A HA -0.110 4.210 4.320 0.000 0.000 0.217 65 A C 2.120 179.683 177.584 -0.035 0.000 1.175 65 A CA 0.810 52.837 52.037 -0.017 0.000 0.627 65 A CB -0.414 18.572 19.000 -0.024 0.000 0.815 65 A HN 0.128 nan 8.150 nan 0.000 0.443 66 L N -0.635 120.568 121.223 -0.033 0.000 2.093 66 L HA -0.129 4.211 4.340 0.000 0.000 0.208 66 L C 2.504 179.265 176.870 -0.181 0.000 1.085 66 L CA 0.850 55.671 54.840 -0.031 0.000 0.755 66 L CB -0.472 41.592 42.059 0.010 0.000 0.904 66 L HN 0.237 nan 8.230 nan 0.000 0.435 67 V N -0.440 119.393 119.914 -0.135 0.000 2.343 67 V HA -0.237 3.883 4.120 0.000 0.000 0.247 67 V C 2.540 178.535 176.094 -0.166 0.000 1.051 67 V CA 1.564 63.725 62.300 -0.232 0.000 1.036 67 V CB -0.419 31.418 31.823 0.023 0.000 0.654 67 V HN 0.413 nan 8.190 nan 0.000 0.451 68 E N 0.296 120.475 120.200 -0.035 0.000 2.077 68 E HA -0.167 4.183 4.350 0.000 0.000 0.193 68 E C 2.354 179.038 176.600 0.139 0.000 0.989 68 E CA 1.507 57.955 56.400 0.080 0.000 0.800 68 E CB -0.495 29.239 29.700 0.057 0.000 0.746 68 E HN 0.572 nan 8.360 nan 0.000 0.452 69 A N 1.240 124.087 122.820 0.045 0.000 1.969 69 A HA -0.045 4.275 4.320 0.000 0.000 0.218 69 A C 2.373 180.035 177.584 0.130 0.000 1.169 69 A CA 1.820 53.916 52.037 0.097 0.000 0.635 69 A CB -0.407 18.623 19.000 0.050 0.000 0.810 69 A HN 0.255 nan 8.150 nan 0.000 0.445 70 A N 0.233 122.992 122.820 -0.102 0.000 1.930 70 A HA -0.140 4.180 4.320 0.000 0.000 0.217 70 A C 1.826 179.260 177.584 -0.250 0.000 1.175 70 A CA 1.600 53.399 52.037 -0.397 0.000 0.627 70 A CB -0.502 17.879 19.000 -1.032 0.000 0.815 70 A HN 0.511 nan 8.150 nan 0.000 0.443 71 N N -0.250 118.320 118.700 -0.217 0.000 2.396 71 N HA -0.061 4.679 4.740 0.000 0.000 0.180 71 N C -0.109 175.121 175.510 -0.465 0.000 1.028 71 N CA 0.977 53.841 53.050 -0.311 0.000 0.893 71 N CB -0.277 38.008 38.487 -0.336 0.000 0.967 71 N HN 0.701 nan 8.380 nan 0.000 0.440 72 H N -0.665 118.373 119.070 -0.053 0.000 2.534 72 H HA 0.313 4.869 4.556 0.000 0.000 0.250 72 H C 1.101 176.422 175.328 -0.010 0.000 1.256 72 H CA -0.259 55.771 56.048 -0.030 0.000 1.000 72 H CB 0.335 30.080 29.762 -0.028 0.000 1.801 72 H HN 0.023 nan 8.280 nan 0.000 0.569 73 I N 0.155 120.752 120.570 0.043 0.000 2.454 73 I HA -0.221 3.949 4.170 0.000 0.000 0.254 73 I C 1.068 177.222 176.117 0.062 0.000 1.156 73 I CA 1.365 62.706 61.300 0.069 0.000 1.433 73 I CB 0.253 38.264 38.000 0.018 0.000 1.082 73 I HN 0.440 nan 8.210 nan 0.000 0.432 74 D N 0.199 120.623 120.400 0.041 0.000 2.312 74 D HA -0.114 4.526 4.640 0.000 0.000 0.211 74 D C 0.195 176.515 176.300 0.034 0.000 0.964 74 D CA 0.963 54.982 54.000 0.032 0.000 0.877 74 D CB 0.050 40.862 40.800 0.020 0.000 0.924 74 D HN 0.332 nan 8.370 nan 0.000 0.515 75 D N -0.365 120.065 120.400 0.050 0.000 2.714 75 D HA 0.177 4.817 4.640 0.000 0.000 0.264 75 D C 1.041 177.356 176.300 0.025 0.000 1.231 75 D CA -0.260 53.758 54.000 0.030 0.000 0.802 75 D CB 0.063 40.879 40.800 0.026 0.000 1.319 75 D HN -0.114 nan 8.370 nan 0.000 0.528 76 I N 0.653 121.232 120.570 0.015 0.000 2.315 76 I HA -0.126 4.044 4.170 0.000 0.000 0.248 76 I C 2.433 178.517 176.117 -0.055 0.000 1.117 76 I CA 1.012 62.306 61.300 -0.011 0.000 1.404 76 I CB -0.024 37.958 38.000 -0.030 0.000 1.071 76 I HN 0.315 nan 8.210 nan 0.000 0.419 77 A N 0.995 123.780 122.820 -0.057 0.000 1.902 77 A HA -0.139 4.181 4.320 0.000 0.000 0.217 77 A C 2.416 179.959 177.584 -0.069 0.000 1.181 77 A CA 1.999 53.993 52.037 -0.071 0.000 0.623 77 A CB -1.390 17.573 19.000 -0.062 0.000 0.818 77 A HN 0.462 nan 8.150 nan 0.000 0.443 78 G N -1.147 107.618 108.800 -0.059 0.000 2.448 78 G HA2 0.158 4.118 3.960 0.000 0.000 0.218 78 G HA3 0.158 4.118 3.960 0.000 0.000 0.218 78 G C 1.540 176.381 174.900 -0.097 0.000 1.135 78 G CA 1.094 46.154 45.100 -0.067 0.000 0.784 78 G HN 0.759 nan 8.290 nan 0.000 0.543 79 A N 0.130 122.883 122.820 -0.112 0.000 2.016 79 A HA 0.365 4.685 4.320 0.000 0.000 0.217 79 A C 1.718 179.232 177.584 -0.116 0.000 1.162 79 A CA 0.505 52.443 52.037 -0.165 0.000 0.662 79 A CB -0.061 18.843 19.000 -0.161 0.000 0.812 79 A HN 0.316 nan 8.150 nan 0.000 0.450 80 L N -0.459 120.709 121.223 -0.092 0.000 3.141 80 L HA 0.185 4.525 4.340 0.000 0.000 0.267 80 L C 1.797 178.625 176.870 -0.070 0.000 1.281 80 L CA 0.237 55.030 54.840 -0.079 0.000 1.037 80 L CB 0.414 42.415 42.059 -0.097 0.000 1.407 80 L HN 0.358 nan 8.230 nan 0.000 0.566 81 S N 0.962 116.622 115.700 -0.067 0.000 2.353 81 S HA -0.189 4.281 4.470 0.000 0.000 0.222 81 S C 1.930 176.504 174.600 -0.044 0.000 1.035 81 S CA 1.579 59.744 58.200 -0.059 0.000 1.025 81 S CB 0.147 63.314 63.200 -0.055 0.000 0.902 81 S HN 0.459 nan 8.310 nan 0.000 0.440 82 K N 0.402 120.782 120.400 -0.032 0.000 2.147 82 K HA 0.057 4.377 4.320 0.000 0.000 0.205 82 K C 2.069 178.671 176.600 0.004 0.000 1.049 82 K CA 1.197 57.473 56.287 -0.017 0.000 0.936 82 K CB -0.292 32.200 32.500 -0.013 0.000 0.722 82 K HN 0.409 nan 8.250 nan 0.000 0.446 83 L N 0.442 121.680 121.223 0.025 0.000 2.217 83 L HA -0.119 4.221 4.340 0.000 0.000 0.211 83 L C 2.206 179.171 176.870 0.158 0.000 1.107 83 L CA 0.717 55.628 54.840 0.118 0.000 0.783 83 L CB -0.240 41.894 42.059 0.124 0.000 0.919 83 L HN 0.087 nan 8.230 nan 0.000 0.442 84 S N -0.248 115.460 115.700 0.013 0.000 2.368 84 S HA -0.179 4.291 4.470 0.000 0.000 0.225 84 S C 1.504 176.067 174.600 -0.062 0.000 1.030 84 S CA 1.295 59.459 58.200 -0.061 0.000 0.999 84 S CB -0.210 62.920 63.200 -0.117 0.000 0.844 84 S HN 0.439 nan 8.310 nan 0.000 0.459 85 D N 1.099 121.472 120.400 -0.045 0.000 2.144 85 D HA -0.031 4.609 4.640 0.000 0.000 0.200 85 D C 1.910 178.184 176.300 -0.044 0.000 0.978 85 D CA 0.514 54.483 54.000 -0.052 0.000 0.833 85 D CB -0.366 40.410 40.800 -0.038 0.000 0.961 85 D HN 0.218 nan 8.370 nan 0.000 0.470 86 L N 0.598 121.801 121.223 -0.034 0.000 2.017 86 L HA -0.158 4.182 4.340 0.000 0.000 0.208 86 L C 2.235 179.023 176.870 -0.137 0.000 1.073 86 L CA 1.770 56.551 54.840 -0.098 0.000 0.745 86 L CB -0.403 41.565 42.059 -0.152 0.000 0.894 86 L HN 0.116 nan 8.230 nan 0.000 0.432 87 H N -1.048 118.014 119.070 -0.012 0.000 2.363 87 H HA 0.078 4.635 4.556 0.000 0.000 0.301 87 H C 2.009 177.329 175.328 -0.012 0.000 1.074 87 H CA 1.306 57.377 56.048 0.038 0.000 1.354 87 H CB -0.002 29.860 29.762 0.166 0.000 1.397 87 H HN 0.529 nan 8.280 nan 0.000 0.516 88 A N 0.604 123.381 122.820 -0.071 0.000 1.871 88 A HA -0.087 4.233 4.320 0.000 0.000 0.211 88 A C 2.338 179.832 177.584 -0.151 0.000 1.207 88 A CA 0.992 52.783 52.037 -0.410 0.000 0.620 88 A CB -0.279 18.181 19.000 -0.899 0.000 0.860 88 A HN 0.322 nan 8.150 nan 0.000 0.450 89 Q N -0.430 119.315 119.800 -0.092 0.000 2.033 89 Q HA -0.102 4.238 4.340 0.000 0.000 0.196 89 Q C 2.200 178.215 176.000 0.025 0.000 0.970 89 Q CA 1.617 57.414 55.803 -0.009 0.000 0.828 89 Q CB -0.119 28.606 28.738 -0.023 0.000 0.895 89 Q HN 0.600 nan 8.270 nan 0.000 0.440 90 K N 0.017 120.418 120.400 0.002 0.000 2.005 90 K HA -0.063 4.257 4.320 0.000 0.000 0.206 90 K C 2.065 178.679 176.600 0.024 0.000 1.044 90 K CA 0.963 57.253 56.287 0.004 0.000 0.942 90 K CB -0.052 32.435 32.500 -0.022 0.000 0.727 90 K HN 0.226 nan 8.250 nan 0.000 0.439 91 L N 0.664 121.897 121.223 0.017 0.000 2.341 91 L HA 0.087 4.427 4.340 0.000 0.000 0.214 91 L C 0.312 177.278 176.870 0.159 0.000 1.115 91 L CA 0.272 55.143 54.840 0.051 0.000 0.820 91 L CB -0.112 41.934 42.059 -0.022 0.000 0.944 91 L HN 0.239 nan 8.230 nan 0.000 0.452 92 R N -0.126 120.488 120.500 0.189 0.000 3.264 92 R HA -0.137 4.204 4.340 0.000 0.000 0.251 92 R C -0.486 176.035 176.300 0.369 0.000 0.971 92 R CA -0.134 56.150 56.100 0.306 0.000 0.658 92 R CB -2.439 27.999 30.300 0.229 0.000 1.095 92 R HN 0.080 nan 8.270 nan 0.000 0.443 93 V N 1.519 121.627 119.914 0.323 0.000 2.529 93 V HA -0.028 4.092 4.120 0.000 0.000 0.292 93 V C 1.225 177.500 176.094 0.302 0.000 1.028 93 V CA -0.019 62.367 62.300 0.143 0.000 1.074 93 V CB 1.020 32.744 31.823 -0.166 0.000 0.958 93 V HN 0.205 nan 8.190 nan 0.000 0.481 94 D N 7.408 127.952 120.400 0.240 0.000 2.520 94 D HA 0.011 4.651 4.640 0.000 0.000 0.243 94 D C -1.382 175.048 176.300 0.216 0.000 1.160 94 D CA -1.234 52.882 54.000 0.194 0.000 0.877 94 D CB 1.726 42.625 40.800 0.166 0.000 1.150 94 D HN 0.272 nan 8.370 nan 0.000 0.494 95 P HA -0.195 nan 4.420 nan 0.000 0.217 95 P C 1.544 178.993 177.300 0.248 0.000 1.148 95 P CA 1.148 64.448 63.100 0.332 0.000 0.834 95 P CB 0.012 31.811 31.700 0.165 0.000 0.783 96 V N -2.633 117.348 119.914 0.112 0.000 2.594 96 V HA -0.259 3.861 4.120 0.000 0.000 0.253 96 V C 1.628 177.709 176.094 -0.021 0.000 1.069 96 V CA 2.107 64.430 62.300 0.037 0.000 1.082 96 V CB -1.955 29.871 31.823 0.004 0.000 0.680 96 V HN 0.085 nan 8.190 nan 0.000 0.469 97 N N 0.123 118.784 118.700 -0.064 0.000 2.396 97 N HA 0.044 4.784 4.740 0.000 0.000 0.180 97 N C 1.481 176.813 175.510 -0.295 0.000 1.028 97 N CA 1.402 54.313 53.050 -0.231 0.000 0.893 97 N CB -0.309 37.970 38.487 -0.347 0.000 0.967 97 N HN 0.551 nan 8.380 nan 0.000 0.440 98 F N 1.302 121.192 119.950 -0.099 0.000 2.259 98 F HA 0.031 4.558 4.527 0.000 0.000 0.298 98 F C 2.142 177.894 175.800 -0.080 0.000 1.088 98 F CA 0.781 58.719 58.000 -0.104 0.000 1.358 98 F CB -0.023 38.910 39.000 -0.112 0.000 1.040 98 F HN -0.104 nan 8.300 nan 0.000 0.505 99 K N 0.343 120.797 120.400 0.091 0.000 2.097 99 K HA -0.102 4.218 4.320 0.000 0.000 0.205 99 K C 1.982 178.582 176.600 -0.000 0.000 1.050 99 K CA 1.120 57.431 56.287 0.039 0.000 0.938 99 K CB -0.313 32.193 32.500 0.010 0.000 0.718 99 K HN 0.277 nan 8.250 nan 0.000 0.442 100 L N 0.434 121.584 121.223 -0.121 0.000 2.027 100 L HA -0.183 4.157 4.340 0.000 0.000 0.206 100 L C 2.384 179.233 176.870 -0.034 0.000 1.074 100 L CA 0.584 55.278 54.840 -0.244 0.000 0.745 100 L CB -0.459 41.222 42.059 -0.630 0.000 0.898 100 L HN 0.161 nan 8.230 nan 0.000 0.433 101 L N 0.523 121.713 121.223 -0.055 0.000 2.093 101 L HA -0.035 4.305 4.340 0.000 0.000 0.208 101 L C 2.381 179.303 176.870 0.087 0.000 1.085 101 L CA 1.976 56.813 54.840 -0.005 0.000 0.755 101 L CB -1.160 40.852 42.059 -0.079 0.000 0.904 101 L HN 0.140 nan 8.230 nan 0.000 0.435 102 G N -1.684 107.173 108.800 0.094 0.000 2.446 102 G HA2 -0.411 3.549 3.960 0.000 0.000 0.217 102 G HA3 -0.411 3.549 3.960 0.000 0.000 0.217 102 G C 1.590 176.625 174.900 0.224 0.000 1.168 102 G CA 1.154 46.343 45.100 0.148 0.000 0.771 102 G HN 0.612 nan 8.290 nan 0.000 0.551 103 H N -0.098 119.040 119.070 0.113 0.000 2.353 103 H HA -0.071 4.485 4.556 0.000 0.000 0.300 103 H C 2.456 177.865 175.328 0.135 0.000 1.090 103 H CA 1.731 57.853 56.048 0.124 0.000 1.327 103 H CB -0.641 29.190 29.762 0.115 0.000 1.383 103 H HN 0.263 nan 8.280 nan 0.000 0.508 104 C N -0.179 119.146 119.300 0.043 0.000 2.425 104 C HA -0.091 4.369 4.460 0.000 0.000 0.277 104 C C 2.650 177.644 174.990 0.008 0.000 1.280 104 C CA 0.966 59.972 59.018 -0.019 0.000 1.744 104 C CB -1.573 26.214 27.740 0.078 0.000 1.989 104 C HN 0.656 nan 8.230 nan 0.000 0.491 105 F N 1.248 121.176 119.950 -0.036 0.000 2.186 105 F HA -0.041 4.486 4.527 0.000 0.000 0.299 105 F C 2.093 177.874 175.800 -0.032 0.000 1.090 105 F CA 1.407 59.401 58.000 -0.010 0.000 1.307 105 F CB -0.339 38.689 39.000 0.047 0.000 1.019 105 F HN 0.111 nan 8.300 nan 0.000 0.489 106 L N -0.924 120.306 121.223 0.012 0.000 2.083 106 L HA -0.209 4.131 4.340 0.000 0.000 0.209 106 L C 2.362 179.098 176.870 -0.223 0.000 1.083 106 L CA 0.935 55.706 54.840 -0.114 0.000 0.752 106 L CB -1.009 41.018 42.059 -0.054 0.000 0.899 106 L HN 0.006 nan 8.230 nan 0.000 0.433 107 V N -0.435 119.326 119.914 -0.254 0.000 2.295 107 V HA -0.253 3.867 4.120 0.000 0.000 0.246 107 V C 2.496 178.483 176.094 -0.178 0.000 1.049 107 V CA 1.552 63.714 62.300 -0.231 0.000 1.024 107 V CB -0.287 31.380 31.823 -0.261 0.000 0.648 107 V HN 0.193 nan 8.190 nan 0.000 0.447 108 V N -0.294 119.506 119.914 -0.190 0.000 2.332 108 V HA -0.232 3.888 4.120 0.000 0.000 0.248 108 V C 2.414 178.420 176.094 -0.147 0.000 1.055 108 V CA 1.951 64.163 62.300 -0.146 0.000 1.038 108 V CB -0.462 31.240 31.823 -0.203 0.000 0.651 108 V HN 0.414 nan 8.190 nan 0.000 0.450 109 V N 0.294 120.036 119.914 -0.287 0.000 2.295 109 V HA -0.260 3.860 4.120 0.000 0.000 0.246 109 V C 2.712 178.778 176.094 -0.046 0.000 1.049 109 V CA 2.037 64.250 62.300 -0.144 0.000 1.024 109 V CB -1.166 30.509 31.823 -0.247 0.000 0.648 109 V HN 0.565 nan 8.190 nan 0.000 0.447 110 A N -0.351 122.401 122.820 -0.113 0.000 1.902 110 A HA -0.166 4.154 4.320 0.000 0.000 0.217 110 A C 2.411 179.924 177.584 -0.118 0.000 1.181 110 A CA 2.073 54.051 52.037 -0.098 0.000 0.623 110 A CB -0.690 18.239 19.000 -0.118 0.000 0.818 110 A HN 0.329 nan 8.150 nan 0.000 0.443 111 V N -0.446 119.378 119.914 -0.151 0.000 2.295 111 V HA -0.249 3.872 4.120 0.000 0.000 0.246 111 V C 2.379 178.239 176.094 -0.390 0.000 1.049 111 V CA 2.161 64.316 62.300 -0.242 0.000 1.024 111 V CB -0.872 30.801 31.823 -0.251 0.000 0.648 111 V HN 0.682 nan 8.190 nan 0.000 0.447 112 H N -2.080 116.724 119.070 -0.442 0.000 2.465 112 H HA 0.137 4.693 4.556 0.000 0.000 0.289 112 H C 0.288 175.044 175.328 -0.954 0.000 1.022 112 H CA 0.886 56.441 56.048 -0.821 0.000 1.340 112 H CB 0.398 29.398 29.762 -1.270 0.000 1.437 112 H HN 0.451 nan 8.280 nan 0.000 0.539 113 F N 1.171 121.122 119.950 0.002 0.000 2.584 113 F HA 0.280 4.807 4.527 0.000 0.000 0.328 113 F C -1.856 173.913 175.800 -0.053 0.000 1.407 113 F CA -2.339 55.640 58.000 -0.035 0.000 1.145 113 F CB 1.060 40.025 39.000 -0.060 0.000 1.440 113 F HN -0.059 nan 8.300 nan 0.000 0.580 114 P HA -0.107 nan 4.420 nan 0.000 0.218 114 P C 1.422 178.744 177.300 0.036 0.000 1.149 114 P CA 1.180 64.290 63.100 0.016 0.000 0.817 114 P CB 0.437 32.126 31.700 -0.019 0.000 0.785 115 S N -0.431 115.300 115.700 0.053 0.000 2.436 115 S HA 0.013 4.483 4.470 0.000 0.000 0.228 115 S C 1.830 176.455 174.600 0.041 0.000 1.014 115 S CA 0.239 58.464 58.200 0.042 0.000 0.950 115 S CB -0.856 62.367 63.200 0.040 0.000 0.784 115 S HN 0.117 nan 8.310 nan 0.000 0.504 116 L N 0.739 121.996 121.223 0.056 0.000 2.072 116 L HA 0.122 4.462 4.340 0.000 0.000 0.205 116 L C 0.763 177.645 176.870 0.020 0.000 1.079 116 L CA 0.997 55.850 54.840 0.020 0.000 0.752 116 L CB -0.036 42.019 42.059 -0.007 0.000 0.906 116 L HN 0.247 nan 8.230 nan 0.000 0.436 117 L N 1.637 122.879 121.223 0.032 0.000 2.437 117 L HA 0.097 4.437 4.340 0.000 0.000 0.243 117 L C 0.678 177.582 176.870 0.055 0.000 1.346 117 L CA -0.021 54.834 54.840 0.026 0.000 1.233 117 L CB -0.301 41.747 42.059 -0.018 0.000 1.436 117 L HN 0.209 nan 8.230 nan 0.000 0.416 118 T N -0.501 114.090 114.554 0.060 0.000 2.856 118 T HA 0.191 4.541 4.350 0.000 0.000 0.306 118 T C -1.433 173.335 174.700 0.114 0.000 1.062 118 T CA -1.292 60.850 62.100 0.070 0.000 1.083 118 T CB 0.532 69.429 68.868 0.048 0.000 0.984 118 T HN 0.200 nan 8.240 nan 0.000 0.542 119 P HA -0.139 nan 4.420 nan 0.000 0.217 119 P C 1.378 178.723 177.300 0.075 0.000 1.151 119 P CA 1.335 64.489 63.100 0.089 0.000 0.849 119 P CB 0.066 31.788 31.700 0.037 0.000 0.787 120 E N -0.950 119.287 120.200 0.063 0.000 2.046 120 E HA -0.095 4.255 4.350 0.000 0.000 0.190 120 E C 1.977 178.624 176.600 0.078 0.000 0.982 120 E CA 0.947 57.379 56.400 0.053 0.000 0.800 120 E CB -0.529 29.193 29.700 0.037 0.000 0.756 120 E HN 0.023 nan 8.360 nan 0.000 0.449 121 V N 0.868 120.834 119.914 0.087 0.000 2.427 121 V HA -0.275 3.845 4.120 0.000 0.000 0.248 121 V C 2.217 178.402 176.094 0.152 0.000 1.051 121 V CA 2.090 64.443 62.300 0.089 0.000 1.048 121 V CB -0.654 31.202 31.823 0.054 0.000 0.666 121 V HN 0.395 nan 8.190 nan 0.000 0.456 122 H N 0.399 119.499 119.070 0.050 0.000 2.289 122 H HA -0.229 4.327 4.556 0.000 0.000 0.296 122 H C 2.266 177.644 175.328 0.082 0.000 1.091 122 H CA 1.665 57.752 56.048 0.067 0.000 1.274 122 H CB 0.043 29.839 29.762 0.057 0.000 1.364 122 H HN 0.415 nan 8.280 nan 0.000 0.490 123 A N 0.012 122.944 122.820 0.187 0.000 1.902 123 A HA -0.180 4.140 4.320 0.000 0.000 0.217 123 A C 2.575 180.241 177.584 0.136 0.000 1.181 123 A CA 1.842 53.936 52.037 0.095 0.000 0.623 123 A CB -0.724 18.290 19.000 0.024 0.000 0.818 123 A HN 0.521 nan 8.150 nan 0.000 0.443 124 S N -0.545 115.235 115.700 0.134 0.000 2.368 124 S HA -0.108 4.362 4.470 0.000 0.000 0.224 124 S C 1.812 176.531 174.600 0.198 0.000 1.029 124 S CA 1.339 59.619 58.200 0.134 0.000 0.988 124 S CB -0.386 62.872 63.200 0.096 0.000 0.838 124 S HN 0.416 nan 8.310 nan 0.000 0.462 125 L N 2.174 123.529 121.223 0.220 0.000 2.141 125 L HA -0.042 4.298 4.340 0.000 0.000 0.209 125 L C 1.805 178.881 176.870 0.343 0.000 1.094 125 L CA 1.727 56.745 54.840 0.297 0.000 0.763 125 L CB -0.884 41.318 42.059 0.237 0.000 0.908 125 L HN 0.204 nan 8.230 nan 0.000 0.437 126 D N -1.007 119.567 120.400 0.291 0.000 2.117 126 D HA -0.188 4.452 4.640 0.000 0.000 0.198 126 D C 2.122 178.535 176.300 0.188 0.000 0.982 126 D CA 1.216 55.367 54.000 0.251 0.000 0.828 126 D CB 0.131 41.083 40.800 0.253 0.000 0.967 126 D HN 0.248 nan 8.370 nan 0.000 0.464 127 K N -0.658 119.848 120.400 0.177 0.000 2.057 127 K HA -0.145 4.175 4.320 0.000 0.000 0.207 127 K C 2.046 178.737 176.600 0.153 0.000 1.049 127 K CA 0.995 57.363 56.287 0.136 0.000 0.931 127 K CB -0.351 32.223 32.500 0.123 0.000 0.714 127 K HN 0.224 nan 8.250 nan 0.000 0.440 128 F N 1.557 121.552 119.950 0.074 0.000 2.102 128 F HA -0.207 4.320 4.527 0.000 0.000 0.298 128 F C 1.991 177.819 175.800 0.047 0.000 1.105 128 F CA 1.099 59.136 58.000 0.061 0.000 1.239 128 F CB -0.438 38.623 39.000 0.100 0.000 0.991 128 F HN -0.287 nan 8.300 nan 0.000 0.474 129 V N 1.067 120.982 119.914 0.001 0.000 2.332 129 V HA -0.317 3.803 4.120 0.000 0.000 0.248 129 V C 2.521 178.537 176.094 -0.129 0.000 1.055 129 V CA 2.015 64.250 62.300 -0.109 0.000 1.038 129 V CB -0.641 31.254 31.823 0.120 0.000 0.651 129 V HN 0.410 nan 8.190 nan 0.000 0.450 130 L N -0.359 120.837 121.223 -0.044 0.000 2.093 130 L HA -0.128 4.212 4.340 0.000 0.000 0.208 130 L C 2.730 179.534 176.870 -0.110 0.000 1.085 130 L CA 1.539 56.351 54.840 -0.046 0.000 0.755 130 L CB -0.922 41.138 42.059 0.003 0.000 0.904 130 L HN 0.385 nan 8.230 nan 0.000 0.435 131 A N -0.025 122.715 122.820 -0.134 0.000 1.902 131 A HA -0.143 4.177 4.320 0.000 0.000 0.217 131 A C 2.347 179.785 177.584 -0.243 0.000 1.181 131 A CA 1.680 53.623 52.037 -0.156 0.000 0.623 131 A CB -0.776 18.157 19.000 -0.111 0.000 0.818 131 A HN 0.190 nan 8.150 nan 0.000 0.443 132 V N -0.032 119.656 119.914 -0.376 0.000 2.295 132 V HA -0.204 3.916 4.120 0.000 0.000 0.246 132 V C 2.821 178.721 176.094 -0.323 0.000 1.049 132 V CA 2.047 64.113 62.300 -0.390 0.000 1.024 132 V CB -1.482 30.027 31.823 -0.524 0.000 0.648 132 V HN 0.616 nan 8.190 nan 0.000 0.447 133 G N -0.643 107.991 108.800 -0.276 0.000 2.422 133 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 133 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 133 G C 1.683 176.326 174.900 -0.427 0.000 1.146 133 G CA 1.500 46.396 45.100 -0.340 0.000 0.769 133 G HN 0.476 nan 8.290 nan 0.000 0.547 134 T N 0.808 115.203 114.554 -0.265 0.000 2.746 134 T HA -0.106 4.244 4.350 0.000 0.000 0.267 134 T C 2.542 177.100 174.700 -0.237 0.000 1.039 134 T CA 1.194 63.168 62.100 -0.210 0.000 1.142 134 T CB -0.241 68.548 68.868 -0.131 0.000 0.866 134 T HN 0.065 nan 8.240 nan 0.000 0.444 135 V N 1.622 121.389 119.914 -0.245 0.000 2.295 135 V HA -0.088 4.032 4.120 0.000 0.000 0.246 135 V C 2.364 178.287 176.094 -0.284 0.000 1.049 135 V CA 1.472 63.639 62.300 -0.223 0.000 1.024 135 V CB -0.605 31.102 31.823 -0.194 0.000 0.648 135 V HN 0.469 nan 8.190 nan 0.000 0.447 136 L N 0.590 121.567 121.223 -0.411 0.000 2.551 136 L HA -0.048 4.293 4.340 0.000 0.000 0.228 136 L C 1.989 178.502 176.870 -0.595 0.000 1.153 136 L CA 1.505 56.049 54.840 -0.494 0.000 0.851 136 L CB -0.753 40.921 42.059 -0.642 0.000 0.959 136 L HN 0.568 nan 8.230 nan 0.000 0.451 137 T N -5.072 109.140 114.554 -0.570 0.000 3.085 137 T HA 0.318 4.668 4.350 0.000 0.000 0.264 137 T C 1.658 176.191 174.700 -0.278 0.000 1.019 137 T CA 0.364 62.200 62.100 -0.440 0.000 0.910 137 T CB 0.617 69.340 68.868 -0.241 0.000 1.059 137 T HN 0.160 nan 8.240 nan 0.000 0.542 138 A N 2.362 125.032 122.820 -0.249 0.000 1.933 138 A HA 0.081 4.401 4.320 0.000 0.000 0.218 138 A C 1.107 178.629 177.584 -0.103 0.000 1.175 138 A CA 0.790 52.743 52.037 -0.140 0.000 0.628 138 A CB -0.214 18.708 19.000 -0.131 0.000 0.814 138 A HN 0.556 nan 8.150 nan 0.000 0.444 139 K N -0.812 119.480 120.400 -0.181 0.000 2.579 139 K HA 0.370 4.690 4.320 0.000 0.000 0.225 139 K C -1.317 175.188 176.600 -0.159 0.000 0.992 139 K CA -0.235 55.985 56.287 -0.112 0.000 1.018 139 K CB 0.942 33.389 32.500 -0.090 0.000 1.249 139 K HN 0.280 nan 8.250 nan 0.000 0.489 140 Y N 1.290 121.583 120.300 -0.012 0.000 2.495 140 Y HA 0.180 4.730 4.550 0.000 0.000 0.293 140 Y C 0.502 176.405 175.900 0.004 0.000 1.186 140 Y CA 0.000 58.102 58.100 0.002 0.000 1.266 140 Y CB 0.366 38.830 38.460 0.006 0.000 1.101 140 Y HN 0.224 nan 8.280 nan 0.000 0.517 141 R N 0.000 120.558 120.500 0.097 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.138 56.100 0.064 0.000 0.921 141 R CB 0.000 30.332 30.300 0.053 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535