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 3gk9_1_A DATA FIRST_RESID 3 DATA SEQUENCE RPESELIRQS WRVVSRSPLE HGTVLFARLF ALEPSLLPLF QYNGRQFSSP DATA SEQUENCE EDSLSSPEFL DHIRKVMLVI DAAVTNVEDL SSLEEYLTSL GRKHRAVGVR DATA SEQUENCE LSSFSTVGES LLYMLEKSLG PDFTPATRTA WSRLYGAVVQ AMSRGWDG 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.279 176.300 -0.036 0.000 0.893 3 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 3 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 4 P HA -0.123 nan 4.420 nan 0.000 0.218 4 P C 0.553 177.828 177.300 -0.041 0.000 1.149 4 P CA 1.071 64.154 63.100 -0.029 0.000 0.817 4 P CB 0.443 32.130 31.700 -0.023 0.000 0.785 5 E N 0.117 120.285 120.200 -0.054 0.000 2.070 5 E HA -0.133 4.214 4.350 -0.005 0.000 0.197 5 E C 2.237 178.770 176.600 -0.113 0.000 1.004 5 E CA 1.598 57.951 56.400 -0.079 0.000 0.805 5 E CB -0.319 29.332 29.700 -0.082 0.000 0.744 5 E HN 0.197 nan 8.360 nan 0.000 0.451 6 S N 0.466 116.105 115.700 -0.102 0.000 2.382 6 S HA -0.196 4.271 4.470 -0.005 0.000 0.228 6 S C 1.876 176.421 174.600 -0.092 0.000 1.027 6 S CA 1.262 59.392 58.200 -0.118 0.000 0.991 6 S CB -0.150 62.997 63.200 -0.089 0.000 0.823 6 S HN 0.197 nan 8.310 nan 0.000 0.469 7 E N 1.401 121.568 120.200 -0.054 0.000 2.152 7 E HA 0.047 4.394 4.350 -0.005 0.000 0.192 7 E C 1.823 178.421 176.600 -0.004 0.000 0.983 7 E CA 0.713 57.101 56.400 -0.021 0.000 0.818 7 E CB -0.328 29.366 29.700 -0.009 0.000 0.758 7 E HN 0.442 nan 8.360 nan 0.000 0.467 8 L N -0.076 121.135 121.223 -0.020 0.000 2.056 8 L HA -0.124 4.213 4.340 -0.005 0.000 0.207 8 L C 2.347 179.240 176.870 0.038 0.000 1.078 8 L CA 0.934 55.786 54.840 0.019 0.000 0.749 8 L CB -0.331 41.729 42.059 0.001 0.000 0.901 8 L HN 0.209 nan 8.230 nan 0.000 0.433 9 I N -0.629 119.863 120.570 -0.131 0.000 2.163 9 I HA -0.286 3.881 4.170 -0.005 0.000 0.240 9 I C 2.771 178.893 176.117 0.007 0.000 1.081 9 I CA 1.220 62.331 61.300 -0.315 0.000 1.353 9 I CB -0.300 37.279 38.000 -0.701 0.000 1.054 9 I HN 0.169 nan 8.210 nan 0.000 0.407 10 R N 0.252 120.755 120.500 0.004 0.000 2.103 10 R HA -0.207 4.130 4.340 -0.005 0.000 0.242 10 R C 2.347 178.760 176.300 0.189 0.000 1.142 10 R CA 1.307 57.474 56.100 0.110 0.000 0.960 10 R CB -0.326 30.005 30.300 0.052 0.000 0.858 10 R HN 0.429 nan 8.270 nan 0.000 0.439 11 Q N -0.017 119.873 119.800 0.150 0.000 2.123 11 Q HA -0.074 4.263 4.340 -0.005 0.000 0.199 11 Q C 2.236 178.354 176.000 0.196 0.000 0.966 11 Q CA 1.899 57.788 55.803 0.143 0.000 0.845 11 Q CB -0.053 28.747 28.738 0.103 0.000 0.907 11 Q HN 0.392 nan 8.270 nan 0.000 0.439 12 S N -0.366 115.515 115.700 0.302 0.000 2.406 12 S HA -0.102 4.365 4.470 -0.005 0.000 0.228 12 S C 1.625 176.463 174.600 0.398 0.000 1.020 12 S CA 0.367 58.790 58.200 0.373 0.000 0.965 12 S CB -0.771 62.776 63.200 0.578 0.000 0.798 12 S HN 0.548 nan 8.310 nan 0.000 0.488 13 W N 2.791 124.285 121.300 0.322 0.000 2.402 13 W HA 0.010 4.666 4.660 -0.007 0.000 0.286 13 W C 2.235 178.806 176.519 0.085 0.000 1.221 13 W CA 0.705 58.204 57.345 0.256 0.000 1.257 13 W CB -0.149 29.506 29.460 0.325 0.000 1.120 13 W HN 0.315 nan 8.180 nan 0.000 0.551 14 R N 0.043 120.583 120.500 0.067 0.000 2.103 14 R HA -0.200 4.137 4.340 -0.005 0.000 0.242 14 R C 1.998 178.192 176.300 -0.177 0.000 1.142 14 R CA 2.105 58.163 56.100 -0.071 0.000 0.960 14 R CB -0.851 29.460 30.300 0.018 0.000 0.858 14 R HN 0.124 nan 8.270 nan 0.000 0.439 15 V N 0.258 120.098 119.914 -0.124 0.000 2.261 15 V HA -0.220 3.897 4.120 -0.005 0.000 0.246 15 V C 2.380 178.270 176.094 -0.340 0.000 1.047 15 V CA 1.720 63.933 62.300 -0.146 0.000 1.015 15 V CB -0.451 31.341 31.823 -0.052 0.000 0.642 15 V HN 0.122 nan 8.190 nan 0.000 0.446 16 V N 1.068 120.652 119.914 -0.550 0.000 2.358 16 V HA -0.181 3.936 4.120 -0.005 0.000 0.246 16 V C 2.635 178.098 176.094 -1.052 0.000 1.047 16 V CA 2.112 63.760 62.300 -1.087 0.000 1.035 16 V CB -0.707 30.558 31.823 -0.931 0.000 0.658 16 V HN 0.757 nan 8.190 nan 0.000 0.452 17 S N 0.075 115.142 115.700 -1.055 0.000 2.515 17 S HA -0.117 4.350 4.470 -0.005 0.000 0.231 17 S C 1.908 176.247 174.600 -0.435 0.000 0.987 17 S CA 0.768 58.423 58.200 -0.910 0.000 0.936 17 S CB -0.449 62.138 63.200 -1.020 0.000 0.766 17 S HN 0.584 nan 8.310 nan 0.000 0.528 18 R N 1.605 121.896 120.500 -0.348 0.000 2.148 18 R HA 0.062 4.399 4.340 -0.005 0.000 0.223 18 R C 0.517 176.744 176.300 -0.122 0.000 1.088 18 R CA 1.231 57.222 56.100 -0.182 0.000 0.985 18 R CB -0.094 30.128 30.300 -0.131 0.000 0.880 18 R HN 0.600 nan 8.270 nan 0.000 0.451 19 S N -0.550 115.075 115.700 -0.125 0.000 2.204 19 S HA 0.272 4.739 4.470 -0.005 0.000 0.147 19 S C -2.233 172.391 174.600 0.041 0.000 1.711 19 S CA -1.254 56.950 58.200 0.007 0.000 1.274 19 S CB 1.535 64.792 63.200 0.096 0.000 1.257 19 S HN -0.101 nan 8.310 nan 0.000 0.404 20 P HA -0.080 nan 4.420 nan 0.000 0.217 20 P C 1.562 178.888 177.300 0.043 0.000 1.150 20 P CA 0.384 63.454 63.100 -0.050 0.000 0.832 20 P CB 0.154 31.826 31.700 -0.045 0.000 0.787 21 L N 0.495 121.737 121.223 0.033 0.000 2.056 21 L HA -0.074 4.263 4.340 -0.005 0.000 0.207 21 L C 2.307 179.205 176.870 0.046 0.000 1.078 21 L CA 1.853 56.712 54.840 0.032 0.000 0.749 21 L CB -1.315 40.749 42.059 0.010 0.000 0.901 21 L HN -0.143 nan 8.230 nan 0.000 0.433 22 E N -1.277 118.949 120.200 0.043 0.000 2.085 22 E HA -0.264 4.083 4.350 -0.005 0.000 0.194 22 E C 2.065 178.650 176.600 -0.026 0.000 0.994 22 E CA 1.691 58.089 56.400 -0.003 0.000 0.801 22 E CB -0.224 29.454 29.700 -0.037 0.000 0.743 22 E HN 0.626 nan 8.360 nan 0.000 0.453 23 H N -0.663 118.378 119.070 -0.048 0.000 2.357 23 H HA -0.014 4.540 4.556 -0.004 0.000 0.301 23 H C 2.181 177.508 175.328 -0.003 0.000 1.082 23 H CA 1.432 57.446 56.048 -0.057 0.000 1.342 23 H CB -0.463 29.234 29.762 -0.109 0.000 1.389 23 H HN 0.234 nan 8.280 nan 0.000 0.511 24 G N -0.828 108.069 108.800 0.161 0.000 2.432 24 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.219 24 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.219 24 G C 1.693 176.726 174.900 0.222 0.000 1.135 24 G CA 1.370 46.584 45.100 0.190 0.000 0.767 24 G HN 0.353 nan 8.290 nan 0.000 0.550 25 T N 0.857 115.493 114.554 0.137 0.000 2.746 25 T HA -0.125 4.223 4.350 -0.005 0.000 0.267 25 T C 2.582 177.355 174.700 0.123 0.000 1.039 25 T CA 1.277 63.459 62.100 0.138 0.000 1.142 25 T CB -0.251 68.663 68.868 0.076 0.000 0.866 25 T HN 0.079 nan 8.240 nan 0.000 0.444 26 V N 1.655 121.608 119.914 0.065 0.000 2.287 26 V HA -0.145 3.972 4.120 -0.005 0.000 0.248 26 V C 2.388 178.526 176.094 0.073 0.000 1.053 26 V CA 1.520 63.859 62.300 0.065 0.000 1.027 26 V CB -0.732 31.095 31.823 0.006 0.000 0.646 26 V HN 0.418 nan 8.190 nan 0.000 0.447 27 L N -1.064 120.181 121.223 0.037 0.000 1.989 27 L HA -0.223 4.114 4.340 -0.005 0.000 0.211 27 L C 2.355 179.061 176.870 -0.273 0.000 1.071 27 L CA 2.123 56.902 54.840 -0.102 0.000 0.749 27 L CB -0.304 41.675 42.059 -0.133 0.000 0.890 27 L HN 0.247 nan 8.230 nan 0.000 0.431 28 F N -0.348 119.544 119.950 -0.096 0.000 2.259 28 F HA -0.092 4.429 4.527 -0.009 0.000 0.298 28 F C 2.517 178.160 175.800 -0.262 0.000 1.088 28 F CA 1.000 58.862 58.000 -0.230 0.000 1.358 28 F CB -0.664 38.259 39.000 -0.127 0.000 1.040 28 F HN 0.158 nan 8.300 nan 0.000 0.505 29 A N 0.132 122.986 122.820 0.057 0.000 1.877 29 A HA -0.231 4.086 4.320 -0.005 0.000 0.216 29 A C 2.177 179.737 177.584 -0.040 0.000 1.186 29 A CA 1.912 53.984 52.037 0.058 0.000 0.620 29 A CB -0.645 18.395 19.000 0.067 0.000 0.822 29 A HN 0.260 nan 8.150 nan 0.000 0.443 30 R N -0.418 120.004 120.500 -0.130 0.000 2.081 30 R HA -0.097 4.240 4.340 -0.005 0.000 0.235 30 R C 1.877 178.036 176.300 -0.236 0.000 1.131 30 R CA 1.706 57.638 56.100 -0.280 0.000 0.960 30 R CB -0.990 29.041 30.300 -0.449 0.000 0.856 30 R HN 0.400 nan 8.270 nan 0.000 0.436 31 L N -0.227 120.825 121.223 -0.285 0.000 2.013 31 L HA -0.116 4.221 4.340 -0.005 0.000 0.212 31 L C 1.833 178.653 176.870 -0.084 0.000 1.073 31 L CA 1.870 56.539 54.840 -0.286 0.000 0.753 31 L CB -0.732 41.016 42.059 -0.518 0.000 0.890 31 L HN 0.177 nan 8.230 nan 0.000 0.432 32 F N -0.296 119.674 119.950 0.034 0.000 2.325 32 F HA 0.021 4.540 4.527 -0.013 0.000 0.299 32 F C 2.480 178.276 175.800 -0.007 0.000 1.090 32 F CA 0.613 58.640 58.000 0.046 0.000 1.392 32 F CB -1.585 37.453 39.000 0.064 0.000 1.053 32 F HN 0.195 nan 8.300 nan 0.000 0.521 33 A N 0.043 122.935 122.820 0.121 0.000 1.930 33 A HA -0.070 4.247 4.320 -0.005 0.000 0.217 33 A C 2.256 179.840 177.584 -0.001 0.000 1.175 33 A CA 1.227 53.282 52.037 0.029 0.000 0.627 33 A CB -0.884 18.088 19.000 -0.045 0.000 0.815 33 A HN 0.372 nan 8.150 nan 0.000 0.443 34 L N -1.667 119.539 121.223 -0.027 0.000 2.131 34 L HA 0.069 4.406 4.340 -0.005 0.000 0.206 34 L C 1.364 178.240 176.870 0.010 0.000 1.087 34 L CA 0.995 55.814 54.840 -0.035 0.000 0.767 34 L CB 0.036 42.047 42.059 -0.080 0.000 0.917 34 L HN 0.446 nan 8.230 nan 0.000 0.441 35 E N -0.499 119.737 120.200 0.059 0.000 3.132 35 E HA 0.159 4.506 4.350 -0.005 0.000 0.241 35 E C -1.982 174.721 176.600 0.172 0.000 1.196 35 E CA -1.591 54.862 56.400 0.088 0.000 0.869 35 E CB 1.075 30.815 29.700 0.066 0.000 1.387 35 E HN -0.046 nan 8.360 nan 0.000 0.393 36 P HA -0.205 nan 4.420 nan 0.000 0.218 36 P C 1.262 178.611 177.300 0.083 0.000 1.146 36 P CA 1.217 64.380 63.100 0.105 0.000 0.813 36 P CB 0.123 31.848 31.700 0.042 0.000 0.778 37 S N -1.486 114.266 115.700 0.086 0.000 2.547 37 S HA -0.036 4.431 4.470 -0.005 0.000 0.235 37 S C 1.726 176.390 174.600 0.107 0.000 0.980 37 S CA 0.587 58.828 58.200 0.068 0.000 0.941 37 S CB -1.415 61.816 63.200 0.052 0.000 0.763 37 S HN 0.121 nan 8.310 nan 0.000 0.532 38 L N 0.037 121.382 121.223 0.203 0.000 2.313 38 L HA 0.110 4.447 4.340 -0.005 0.000 0.214 38 L C 2.367 179.462 176.870 0.375 0.000 1.119 38 L CA 0.297 55.328 54.840 0.317 0.000 0.809 38 L CB -0.503 41.843 42.059 0.478 0.000 0.933 38 L HN 0.307 nan 8.230 nan 0.000 0.449 39 L N 1.419 122.712 121.223 0.116 0.000 2.013 39 L HA -0.135 4.203 4.340 -0.005 0.000 0.212 39 L C -0.508 176.430 176.870 0.115 0.000 1.073 39 L CA 2.216 56.969 54.840 -0.144 0.000 0.753 39 L CB -1.423 40.362 42.059 -0.457 0.000 0.890 39 L HN 0.118 nan 8.230 nan 0.000 0.432 40 P HA -0.115 nan 4.420 nan 0.000 0.225 40 P C 1.915 179.202 177.300 -0.022 0.000 1.148 40 P CA 1.135 64.235 63.100 0.000 0.000 0.779 40 P CB -0.111 31.578 31.700 -0.019 0.000 0.780 41 L N -2.615 118.604 121.223 -0.006 0.000 2.362 41 L HA -0.038 4.299 4.340 -0.005 0.000 0.219 41 L C 0.652 177.318 176.870 -0.340 0.000 1.134 41 L CA 0.595 55.334 54.840 -0.167 0.000 0.807 41 L CB -0.682 41.263 42.059 -0.190 0.000 0.927 41 L HN -0.085 nan 8.230 nan 0.000 0.447 42 F N 1.156 121.074 119.950 -0.054 0.000 2.451 42 F HA 0.146 4.668 4.527 -0.008 0.000 0.356 42 F C 0.792 176.230 175.800 -0.604 0.000 1.178 42 F CA -0.655 57.202 58.000 -0.238 0.000 1.210 42 F CB 0.163 39.331 39.000 0.281 0.000 1.504 42 F HN 0.097 nan 8.300 nan 0.000 0.598 43 Q N 2.004 121.476 119.800 -0.546 0.000 3.008 43 Q HA 0.294 4.631 4.340 -0.005 0.000 0.307 43 Q C -1.404 174.348 176.000 -0.413 0.000 1.273 43 Q CA -0.652 54.884 55.803 -0.445 0.000 1.091 43 Q CB -0.082 28.498 28.738 -0.263 0.000 1.393 43 Q HN 0.405 nan 8.270 nan 0.000 0.521 44 Y N 1.173 121.398 120.300 -0.125 0.000 2.319 44 Y HA 0.132 4.678 4.550 -0.007 0.000 0.328 44 Y C 0.401 176.262 175.900 -0.065 0.000 1.133 44 Y CA -0.514 57.561 58.100 -0.041 0.000 1.265 44 Y CB 0.642 39.127 38.460 0.042 0.000 1.218 44 Y HN 0.632 nan 8.280 nan 0.000 0.508 45 N N 0.916 119.694 118.700 0.130 0.000 2.735 45 N HA -0.210 4.527 4.740 -0.005 0.000 0.248 45 N C 0.820 176.332 175.510 0.003 0.000 1.083 45 N CA 0.568 53.654 53.050 0.059 0.000 0.703 45 N CB -1.091 37.435 38.487 0.065 0.000 1.005 45 N HN 1.195 nan 8.380 nan 0.000 0.550 46 G N -0.805 107.979 108.800 -0.026 0.000 2.203 46 G HA2 -0.388 3.569 3.960 -0.005 0.000 0.263 46 G HA3 -0.388 3.569 3.960 -0.005 0.000 0.263 46 G C 0.062 174.916 174.900 -0.078 0.000 1.012 46 G CA 0.863 45.931 45.100 -0.054 0.000 0.749 46 G HN 0.557 nan 8.290 nan 0.000 0.512 47 R N -0.254 120.179 120.500 -0.112 0.000 2.740 47 R HA 0.554 4.891 4.340 -0.005 0.000 0.282 47 R C 0.312 176.463 176.300 -0.248 0.000 0.969 47 R CA -0.703 55.315 56.100 -0.138 0.000 0.918 47 R CB 1.208 31.444 30.300 -0.107 0.000 1.175 47 R HN 0.535 nan 8.270 nan 0.000 0.464 48 Q N 1.718 121.392 119.800 -0.210 0.000 2.235 48 Q HA 0.350 4.687 4.340 -0.005 0.000 0.256 48 Q C -1.121 174.743 176.000 -0.228 0.000 0.951 48 Q CA -0.667 54.976 55.803 -0.267 0.000 0.890 48 Q CB 1.042 29.691 28.738 -0.149 0.000 1.279 48 Q HN 0.281 nan 8.270 nan 0.000 0.444 49 F N 1.318 121.233 119.950 -0.058 0.000 2.495 49 F HA 0.090 4.613 4.527 -0.006 0.000 0.365 49 F C 1.624 177.352 175.800 -0.120 0.000 1.090 49 F CA -0.164 57.773 58.000 -0.104 0.000 1.235 49 F CB 1.440 40.325 39.000 -0.193 0.000 1.119 49 F HN 0.828 nan 8.300 nan 0.000 0.562 50 S N 1.472 117.232 115.700 0.099 0.000 2.357 50 S HA -0.032 4.435 4.470 -0.005 0.000 0.221 50 S C 0.690 175.273 174.600 -0.027 0.000 1.031 50 S CA 0.967 59.177 58.200 0.016 0.000 0.982 50 S CB -0.145 63.061 63.200 0.011 0.000 0.853 50 S HN 0.703 nan 8.310 nan 0.000 0.458 51 S N -0.427 115.242 115.700 -0.051 0.000 2.599 51 S HA 0.616 5.083 4.470 -0.005 0.000 0.287 51 S C -2.538 171.940 174.600 -0.203 0.000 1.105 51 S CA -1.323 56.814 58.200 -0.106 0.000 0.899 51 S CB 1.465 64.621 63.200 -0.073 0.000 1.100 51 S HN -0.014 nan 8.310 nan 0.000 0.482 52 P HA -0.172 nan 4.420 nan 0.000 0.216 52 P C 1.582 178.744 177.300 -0.229 0.000 1.150 52 P CA 1.438 64.395 63.100 -0.238 0.000 0.837 52 P CB -0.039 31.656 31.700 -0.008 0.000 0.786 53 E N -0.047 120.062 120.200 -0.152 0.000 2.204 53 E HA -0.224 4.123 4.350 -0.005 0.000 0.195 53 E C 1.130 177.597 176.600 -0.223 0.000 0.990 53 E CA 1.320 57.634 56.400 -0.144 0.000 0.821 53 E CB -1.237 28.415 29.700 -0.080 0.000 0.750 53 E HN 0.263 nan 8.360 nan 0.000 0.477 54 D N 1.716 121.961 120.400 -0.259 0.000 2.149 54 D HA -0.148 4.489 4.640 -0.005 0.000 0.198 54 D C 2.223 178.098 176.300 -0.709 0.000 0.990 54 D CA 2.153 55.978 54.000 -0.292 0.000 0.839 54 D CB -0.228 40.512 40.800 -0.101 0.000 0.948 54 D HN 0.413 nan 8.370 nan 0.000 0.460 55 S N 0.599 115.595 115.700 -1.173 0.000 2.382 55 S HA -0.102 4.365 4.470 -0.005 0.000 0.228 55 S C 2.197 176.216 174.600 -0.968 0.000 1.027 55 S CA 0.521 57.543 58.200 -1.963 0.000 0.991 55 S CB -0.710 61.174 63.200 -2.195 0.000 0.823 55 S HN 0.256 nan 8.310 nan 0.000 0.469 56 L N 2.288 123.218 121.223 -0.489 0.000 2.456 56 L HA 0.021 4.358 4.340 -0.005 0.000 0.224 56 L C 2.583 179.399 176.870 -0.091 0.000 1.148 56 L CA 1.074 55.831 54.840 -0.139 0.000 0.825 56 L CB -0.610 41.409 42.059 -0.067 0.000 0.937 56 L HN 0.599 nan 8.230 nan 0.000 0.450 57 S N -2.718 112.892 115.700 -0.149 0.000 2.556 57 S HA 0.023 4.490 4.470 -0.005 0.000 0.216 57 S C 0.928 175.521 174.600 -0.012 0.000 0.970 57 S CA -0.356 57.808 58.200 -0.061 0.000 0.912 57 S CB 0.142 63.312 63.200 -0.051 0.000 0.790 57 S HN 0.215 nan 8.310 nan 0.000 0.504 58 S N 3.190 118.883 115.700 -0.013 0.000 2.430 58 S HA 0.411 4.878 4.470 -0.005 0.000 0.289 58 S C -1.373 173.268 174.600 0.069 0.000 1.143 58 S CA -1.693 56.567 58.200 0.101 0.000 1.067 58 S CB 1.194 64.578 63.200 0.307 0.000 0.964 58 S HN 0.153 nan 8.310 nan 0.000 0.485 59 P HA -0.099 nan 4.420 nan 0.000 0.217 59 P C 0.783 178.039 177.300 -0.074 0.000 1.150 59 P CA 1.149 64.241 63.100 -0.014 0.000 0.832 59 P CB 0.194 31.885 31.700 -0.015 0.000 0.787 60 E N -0.774 119.315 120.200 -0.185 0.000 2.077 60 E HA -0.155 4.192 4.350 -0.005 0.000 0.193 60 E C 1.849 178.231 176.600 -0.364 0.000 0.989 60 E CA 0.961 57.089 56.400 -0.453 0.000 0.800 60 E CB -0.978 28.048 29.700 -1.123 0.000 0.746 60 E HN 0.212 nan 8.360 nan 0.000 0.452 61 F N 0.776 120.542 119.950 -0.306 0.000 2.146 61 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 61 F C 1.685 177.416 175.800 -0.115 0.000 1.096 61 F CA 1.173 59.130 58.000 -0.072 0.000 1.275 61 F CB -0.027 38.950 39.000 -0.038 0.000 1.008 61 F HN -0.059 nan 8.300 nan 0.000 0.480 62 L N -0.132 121.062 121.223 -0.048 0.000 2.083 62 L HA -0.221 4.116 4.340 -0.005 0.000 0.209 62 L C 2.110 178.893 176.870 -0.144 0.000 1.083 62 L CA 1.326 56.097 54.840 -0.114 0.000 0.752 62 L CB -0.905 41.148 42.059 -0.011 0.000 0.899 62 L HN 0.084 nan 8.230 nan 0.000 0.433 63 D N -1.018 119.323 120.400 -0.097 0.000 2.149 63 D HA -0.234 4.403 4.640 -0.005 0.000 0.198 63 D C 2.034 178.304 176.300 -0.049 0.000 0.990 63 D CA 1.199 55.165 54.000 -0.057 0.000 0.839 63 D CB -0.277 40.503 40.800 -0.033 0.000 0.948 63 D HN 0.404 nan 8.370 nan 0.000 0.460 64 H N 0.827 119.800 119.070 -0.161 0.000 2.387 64 H HA -0.051 4.502 4.556 -0.006 0.000 0.299 64 H C 2.302 177.494 175.328 -0.227 0.000 1.090 64 H CA 0.852 56.827 56.048 -0.122 0.000 1.332 64 H CB -0.104 29.630 29.762 -0.047 0.000 1.386 64 H HN 0.129 nan 8.280 nan 0.000 0.516 65 I N 0.718 120.990 120.570 -0.496 0.000 2.151 65 I HA -0.322 3.845 4.170 -0.005 0.000 0.243 65 I C 2.869 178.896 176.117 -0.150 0.000 1.080 65 I CA 1.318 62.388 61.300 -0.384 0.000 1.339 65 I CB -0.315 37.502 38.000 -0.305 0.000 1.039 65 I HN 0.235 nan 8.210 nan 0.000 0.409 66 R N 1.014 121.448 120.500 -0.110 0.000 2.096 66 R HA -0.200 4.137 4.340 -0.005 0.000 0.240 66 R C 2.320 178.617 176.300 -0.006 0.000 1.139 66 R CA 1.549 57.632 56.100 -0.028 0.000 0.952 66 R CB -0.357 29.931 30.300 -0.019 0.000 0.854 66 R HN 0.410 nan 8.270 nan 0.000 0.436 67 K N 0.223 120.594 120.400 -0.048 0.000 2.057 67 K HA -0.100 4.217 4.320 -0.005 0.000 0.207 67 K C 2.137 178.746 176.600 0.016 0.000 1.049 67 K CA 1.425 57.711 56.287 -0.002 0.000 0.931 67 K CB -0.200 32.310 32.500 0.016 0.000 0.714 67 K HN -0.007 nan 8.250 nan 0.000 0.440 68 V N 1.587 121.450 119.914 -0.084 0.000 2.287 68 V HA -0.276 3.841 4.120 -0.005 0.000 0.248 68 V C 2.323 178.511 176.094 0.157 0.000 1.053 68 V CA 1.608 63.945 62.300 0.063 0.000 1.027 68 V CB -0.367 31.537 31.823 0.135 0.000 0.646 68 V HN 0.357 nan 8.190 nan 0.000 0.447 69 M N -1.060 118.641 119.600 0.167 0.000 2.229 69 M HA -0.058 4.419 4.480 -0.005 0.000 0.264 69 M C 2.148 178.626 176.300 0.296 0.000 1.063 69 M CA 1.558 57.034 55.300 0.293 0.000 1.114 69 M CB -1.084 31.664 32.600 0.246 0.000 1.387 69 M HN 0.290 nan 8.290 nan 0.000 0.420 70 L N -0.780 120.550 121.223 0.179 0.000 2.093 70 L HA -0.157 4.180 4.340 -0.005 0.000 0.208 70 L C 2.424 179.359 176.870 0.107 0.000 1.085 70 L CA 0.682 55.608 54.840 0.144 0.000 0.755 70 L CB -0.464 41.648 42.059 0.089 0.000 0.904 70 L HN 0.063 nan 8.230 nan 0.000 0.435 71 V N 0.189 120.173 119.914 0.117 0.000 2.358 71 V HA -0.279 3.838 4.120 -0.005 0.000 0.246 71 V C 2.308 178.435 176.094 0.055 0.000 1.047 71 V CA 1.656 64.024 62.300 0.114 0.000 1.035 71 V CB -0.264 31.687 31.823 0.213 0.000 0.658 71 V HN 0.302 nan 8.190 nan 0.000 0.452 72 I N 0.545 121.141 120.570 0.043 0.000 2.163 72 I HA -0.304 3.863 4.170 -0.005 0.000 0.243 72 I C 2.371 178.256 176.117 -0.387 0.000 1.085 72 I CA 2.239 63.453 61.300 -0.142 0.000 1.347 72 I CB -0.536 37.351 38.000 -0.188 0.000 1.044 72 I HN 0.375 nan 8.210 nan 0.000 0.408 73 D N 0.892 121.187 120.400 -0.175 0.000 2.133 73 D HA -0.209 4.428 4.640 -0.005 0.000 0.195 73 D C 2.149 178.404 176.300 -0.074 0.000 0.997 73 D CA 1.610 55.589 54.000 -0.035 0.000 0.840 73 D CB 0.046 41.060 40.800 0.357 0.000 0.947 73 D HN 0.341 nan 8.370 nan 0.000 0.452 74 A N 0.311 123.102 122.820 -0.048 0.000 1.902 74 A HA 0.024 4.341 4.320 -0.005 0.000 0.217 74 A C 2.365 179.895 177.584 -0.089 0.000 1.181 74 A CA 2.153 54.155 52.037 -0.059 0.000 0.623 74 A CB -1.039 17.920 19.000 -0.067 0.000 0.818 74 A HN 0.323 nan 8.150 nan 0.000 0.443 75 A N -0.575 122.177 122.820 -0.114 0.000 1.902 75 A HA -0.000 4.317 4.320 -0.005 0.000 0.217 75 A C 2.223 179.689 177.584 -0.197 0.000 1.181 75 A CA 1.791 53.750 52.037 -0.129 0.000 0.623 75 A CB -0.906 18.030 19.000 -0.108 0.000 0.818 75 A HN 0.391 nan 8.150 nan 0.000 0.443 76 V N -0.351 119.382 119.914 -0.302 0.000 2.343 76 V HA -0.218 3.899 4.120 -0.005 0.000 0.247 76 V C 2.719 178.718 176.094 -0.159 0.000 1.051 76 V CA 2.430 64.538 62.300 -0.321 0.000 1.036 76 V CB -1.259 30.262 31.823 -0.504 0.000 0.654 76 V HN 0.594 nan 8.190 nan 0.000 0.451 77 T N 0.498 114.990 114.554 -0.104 0.000 2.759 77 T HA -0.170 4.177 4.350 -0.005 0.000 0.269 77 T C 1.240 175.907 174.700 -0.056 0.000 1.042 77 T CA 1.867 63.939 62.100 -0.046 0.000 1.140 77 T CB -0.363 68.493 68.868 -0.020 0.000 0.864 77 T HN 0.535 nan 8.240 nan 0.000 0.455 78 N N 0.792 119.449 118.700 -0.073 0.000 2.320 78 N HA 0.179 4.916 4.740 -0.005 0.000 0.237 78 N C 1.475 176.937 175.510 -0.079 0.000 1.129 78 N CA -0.163 52.849 53.050 -0.063 0.000 0.854 78 N CB 0.354 38.810 38.487 -0.051 0.000 1.083 78 N HN 0.239 nan 8.380 nan 0.000 0.504 79 V N -1.176 118.676 119.914 -0.103 0.000 2.332 79 V HA -0.232 3.885 4.120 -0.005 0.000 0.248 79 V C 1.801 177.839 176.094 -0.093 0.000 1.055 79 V CA 1.519 63.744 62.300 -0.125 0.000 1.038 79 V CB -0.322 31.401 31.823 -0.167 0.000 0.651 79 V HN 0.284 nan 8.190 nan 0.000 0.450 80 E N 0.956 121.112 120.200 -0.073 0.000 2.268 80 E HA -0.052 4.295 4.350 -0.005 0.000 0.195 80 E C 0.349 176.921 176.600 -0.047 0.000 0.995 80 E CA 1.397 57.764 56.400 -0.056 0.000 0.836 80 E CB -0.098 29.576 29.700 -0.044 0.000 0.763 80 E HN 0.855 nan 8.360 nan 0.000 0.491 81 D N -0.822 119.550 120.400 -0.046 0.000 2.419 81 D HA 0.118 4.755 4.640 -0.005 0.000 0.219 81 D C -0.429 175.850 176.300 -0.035 0.000 1.349 81 D CA -0.186 53.792 54.000 -0.037 0.000 0.964 81 D CB 0.514 41.297 40.800 -0.028 0.000 1.463 81 D HN -0.166 nan 8.370 nan 0.000 0.573 82 L N 2.532 123.734 121.223 -0.035 0.000 2.672 82 L HA 0.210 4.547 4.340 -0.005 0.000 0.236 82 L C 1.571 178.433 176.870 -0.014 0.000 1.186 82 L CA 0.027 54.850 54.840 -0.029 0.000 0.977 82 L CB -0.081 41.957 42.059 -0.036 0.000 1.203 82 L HN 0.303 nan 8.230 nan 0.000 0.448 83 S N -0.336 115.357 115.700 -0.013 0.000 2.377 83 S HA -0.127 4.340 4.470 -0.005 0.000 0.223 83 S C 2.178 176.780 174.600 0.004 0.000 1.030 83 S CA 1.337 59.534 58.200 -0.005 0.000 0.970 83 S CB 0.042 63.237 63.200 -0.008 0.000 0.830 83 S HN 0.631 nan 8.310 nan 0.000 0.473 84 S N 1.890 117.590 115.700 -0.000 0.000 2.420 84 S HA -0.022 4.445 4.470 -0.005 0.000 0.237 84 S C 1.502 176.115 174.600 0.022 0.000 1.023 84 S CA 0.984 59.186 58.200 0.004 0.000 0.991 84 S CB -0.427 62.767 63.200 -0.009 0.000 0.792 84 S HN 0.403 nan 8.310 nan 0.000 0.488 85 L N 0.486 121.726 121.223 0.029 0.000 2.590 85 L HA 0.226 4.563 4.340 -0.005 0.000 0.227 85 L C 3.081 180.010 176.870 0.099 0.000 1.099 85 L CA 0.737 55.623 54.840 0.076 0.000 0.872 85 L CB -0.797 41.297 42.059 0.059 0.000 1.088 85 L HN 0.479 nan 8.230 nan 0.000 0.479 86 E N 0.945 121.174 120.200 0.048 0.000 2.049 86 E HA -0.279 4.068 4.350 -0.005 0.000 0.198 86 E C 1.879 178.498 176.600 0.031 0.000 1.007 86 E CA 1.821 58.237 56.400 0.027 0.000 0.809 86 E CB -0.431 29.274 29.700 0.008 0.000 0.749 86 E HN 0.440 nan 8.360 nan 0.000 0.450 87 E N -0.769 119.458 120.200 0.046 0.000 2.072 87 E HA -0.113 4.234 4.350 -0.005 0.000 0.191 87 E C 2.033 178.657 176.600 0.039 0.000 0.985 87 E CA 1.327 57.748 56.400 0.035 0.000 0.801 87 E CB -0.652 29.072 29.700 0.040 0.000 0.750 87 E HN 0.749 nan 8.360 nan 0.000 0.452 88 Y N 1.629 121.927 120.300 -0.003 0.000 2.128 88 Y HA -0.196 4.351 4.550 -0.005 0.000 0.284 88 Y C 2.237 178.142 175.900 0.008 0.000 1.154 88 Y CA 1.522 59.625 58.100 0.004 0.000 1.149 88 Y CB -0.468 37.998 38.460 0.009 0.000 0.976 88 Y HN -0.069 nan 8.280 nan 0.000 0.505 89 L N -0.769 120.411 121.223 -0.072 0.000 2.083 89 L HA -0.246 4.091 4.340 -0.005 0.000 0.209 89 L C 2.344 179.116 176.870 -0.164 0.000 1.083 89 L CA 1.829 56.585 54.840 -0.141 0.000 0.752 89 L CB -0.963 41.094 42.059 -0.004 0.000 0.899 89 L HN 0.244 nan 8.230 nan 0.000 0.433 90 T N -0.560 113.931 114.554 -0.106 0.000 2.720 90 T HA -0.187 4.160 4.350 -0.005 0.000 0.268 90 T C 2.093 176.707 174.700 -0.144 0.000 1.037 90 T CA 1.778 63.824 62.100 -0.089 0.000 1.144 90 T CB -0.260 68.579 68.868 -0.050 0.000 0.864 90 T HN 0.556 nan 8.240 nan 0.000 0.444 91 S N 1.532 117.120 115.700 -0.187 0.000 2.402 91 S HA 0.000 4.467 4.470 -0.005 0.000 0.229 91 S C 1.988 176.435 174.600 -0.255 0.000 1.021 91 S CA 0.503 58.581 58.200 -0.204 0.000 0.974 91 S CB -0.658 62.437 63.200 -0.175 0.000 0.800 91 S HN 0.256 nan 8.310 nan 0.000 0.484 92 L N 2.759 123.769 121.223 -0.354 0.000 2.046 92 L HA 0.162 4.499 4.340 -0.005 0.000 0.208 92 L C 2.447 179.305 176.870 -0.020 0.000 1.077 92 L CA 1.849 56.555 54.840 -0.222 0.000 0.747 92 L CB -1.375 40.493 42.059 -0.318 0.000 0.896 92 L HN 0.382 nan 8.230 nan 0.000 0.432 93 G N -1.077 107.648 108.800 -0.125 0.000 2.421 93 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.216 93 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.216 93 G C 1.804 176.298 174.900 -0.676 0.000 1.171 93 G CA 0.782 45.738 45.100 -0.240 0.000 0.775 93 G HN 0.377 nan 8.290 nan 0.000 0.543 94 R N 0.344 120.579 120.500 -0.441 0.000 2.103 94 R HA -0.149 4.188 4.340 -0.005 0.000 0.242 94 R C 2.506 178.576 176.300 -0.382 0.000 1.142 94 R CA 1.945 57.786 56.100 -0.432 0.000 0.960 94 R CB -0.164 29.985 30.300 -0.253 0.000 0.858 94 R HN 0.304 nan 8.270 nan 0.000 0.439 95 K N -0.303 119.927 120.400 -0.283 0.000 2.026 95 K HA -0.162 4.155 4.320 -0.005 0.000 0.208 95 K C 1.704 178.128 176.600 -0.294 0.000 1.048 95 K CA 2.107 58.239 56.287 -0.259 0.000 0.929 95 K CB -0.344 32.008 32.500 -0.246 0.000 0.713 95 K HN 0.399 nan 8.250 nan 0.000 0.439 96 H N -0.699 118.266 119.070 -0.175 0.000 2.423 96 H HA 0.070 4.623 4.556 -0.006 0.000 0.297 96 H C 2.035 177.302 175.328 -0.101 0.000 1.075 96 H CA 1.681 57.720 56.048 -0.015 0.000 1.342 96 H CB 0.049 29.989 29.762 0.295 0.000 1.395 96 H HN 0.170 nan 8.280 nan 0.000 0.530 97 R N 0.628 120.857 120.500 -0.452 0.000 2.083 97 R HA -0.144 4.193 4.340 -0.005 0.000 0.237 97 R C 2.291 178.471 176.300 -0.200 0.000 1.137 97 R CA 1.259 57.056 56.100 -0.506 0.000 0.951 97 R CB -0.266 29.373 30.300 -1.103 0.000 0.851 97 R HN 0.358 nan 8.270 nan 0.000 0.434 98 A N 0.591 123.281 122.820 -0.217 0.000 1.933 98 A HA -0.112 4.205 4.320 -0.005 0.000 0.218 98 A C 2.167 179.690 177.584 -0.101 0.000 1.175 98 A CA 1.581 53.533 52.037 -0.141 0.000 0.628 98 A CB -0.584 18.327 19.000 -0.148 0.000 0.814 98 A HN 0.374 nan 8.150 nan 0.000 0.444 99 V N -3.590 116.261 119.914 -0.106 0.000 3.217 99 V HA 0.423 4.540 4.120 -0.005 0.000 0.264 99 V C 1.415 177.475 176.094 -0.057 0.000 1.135 99 V CA 1.336 63.574 62.300 -0.103 0.000 1.142 99 V CB -0.647 31.081 31.823 -0.157 0.000 0.754 99 V HN 1.525 nan 8.190 nan 0.000 0.484 100 G N -0.477 108.326 108.800 0.005 0.000 2.168 100 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.197 100 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.197 100 G C -0.051 174.931 174.900 0.137 0.000 0.997 100 G CA -0.172 44.959 45.100 0.052 0.000 0.658 100 G HN 0.816 nan 8.290 nan 0.000 0.513 101 V N 1.972 122.027 119.914 0.235 0.000 2.508 101 V HA 0.367 4.484 4.120 -0.005 0.000 0.281 101 V C 1.194 177.603 176.094 0.525 0.000 1.041 101 V CA -0.281 62.232 62.300 0.354 0.000 1.016 101 V CB 0.914 33.037 31.823 0.501 0.000 0.984 101 V HN 0.373 nan 8.190 nan 0.000 0.478 102 R N 2.964 123.657 120.500 0.323 0.000 2.438 102 R HA 0.184 4.521 4.340 -0.005 0.000 0.287 102 R C 1.012 177.359 176.300 0.078 0.000 1.077 102 R CA -0.726 55.515 56.100 0.235 0.000 1.034 102 R CB 0.655 31.020 30.300 0.108 0.000 0.993 102 R HN 0.601 nan 8.270 nan 0.000 0.459 103 L N 2.799 123.803 121.223 -0.365 0.000 2.081 103 L HA -0.238 4.099 4.340 -0.005 0.000 0.212 103 L C 2.267 179.011 176.870 -0.210 0.000 1.080 103 L CA 2.015 56.409 54.840 -0.744 0.000 0.754 103 L CB -0.746 40.600 42.059 -1.189 0.000 0.893 103 L HN 0.755 nan 8.230 nan 0.000 0.433 104 S N -1.326 114.294 115.700 -0.132 0.000 2.392 104 S HA -0.245 4.222 4.470 -0.005 0.000 0.232 104 S C 2.061 176.656 174.600 -0.008 0.000 1.041 104 S CA 1.801 59.972 58.200 -0.048 0.000 1.026 104 S CB -0.429 62.752 63.200 -0.031 0.000 0.845 104 S HN 0.678 nan 8.310 nan 0.000 0.465 105 S N 0.259 115.951 115.700 -0.013 0.000 2.474 105 S HA 0.073 4.540 4.470 -0.005 0.000 0.235 105 S C 1.171 175.680 174.600 -0.152 0.000 0.997 105 S CA 0.752 58.905 58.200 -0.079 0.000 0.949 105 S CB -0.457 62.677 63.200 -0.110 0.000 0.766 105 S HN 0.636 nan 8.310 nan 0.000 0.517 106 F N 2.325 122.271 119.950 -0.007 0.000 2.451 106 F HA -0.097 4.431 4.527 0.001 0.000 0.299 106 F C 2.674 178.566 175.800 0.154 0.000 1.101 106 F CA 0.893 58.937 58.000 0.074 0.000 1.436 106 F CB -0.557 38.441 39.000 -0.003 0.000 1.074 106 F HN 0.255 nan 8.300 nan 0.000 0.553 107 S N -0.954 114.847 115.700 0.168 0.000 2.356 107 S HA -0.193 4.275 4.470 -0.005 0.000 0.223 107 S C 2.004 176.626 174.600 0.036 0.000 1.032 107 S CA 1.781 60.056 58.200 0.125 0.000 1.005 107 S CB -1.134 62.106 63.200 0.067 0.000 0.867 107 S HN 0.328 nan 8.310 nan 0.000 0.449 108 T N 2.251 116.792 114.554 -0.021 0.000 2.821 108 T HA 0.018 4.365 4.350 -0.005 0.000 0.267 108 T C 1.916 176.530 174.700 -0.144 0.000 1.046 108 T CA 1.227 63.281 62.100 -0.078 0.000 1.139 108 T CB -0.646 68.175 68.868 -0.077 0.000 0.871 108 T HN 0.277 nan 8.240 nan 0.000 0.454 109 V N 1.691 121.511 119.914 -0.157 0.000 2.332 109 V HA -0.146 3.972 4.120 -0.005 0.000 0.248 109 V C 2.886 178.784 176.094 -0.327 0.000 1.055 109 V CA 2.028 64.195 62.300 -0.222 0.000 1.038 109 V CB -1.414 30.326 31.823 -0.138 0.000 0.651 109 V HN 0.606 nan 8.190 nan 0.000 0.450 110 G N -0.441 108.138 108.800 -0.368 0.000 2.421 110 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.216 110 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.216 110 G C 1.467 176.150 174.900 -0.361 0.000 1.171 110 G CA 0.703 45.349 45.100 -0.757 0.000 0.775 110 G HN 0.490 nan 8.290 nan 0.000 0.543 111 E N 1.081 121.172 120.200 -0.181 0.000 2.110 111 E HA -0.072 4.275 4.350 -0.005 0.000 0.193 111 E C 2.923 179.457 176.600 -0.109 0.000 0.988 111 E CA 1.064 57.404 56.400 -0.101 0.000 0.804 111 E CB -0.417 29.244 29.700 -0.065 0.000 0.745 111 E HN 0.377 nan 8.360 nan 0.000 0.458 112 S N 1.351 116.945 115.700 -0.177 0.000 2.368 112 S HA -0.137 4.330 4.470 -0.005 0.000 0.224 112 S C 1.976 176.489 174.600 -0.144 0.000 1.029 112 S CA 0.747 58.843 58.200 -0.173 0.000 0.988 112 S CB -0.276 62.753 63.200 -0.284 0.000 0.838 112 S HN 0.139 nan 8.310 nan 0.000 0.462 113 L N 2.095 123.173 121.223 -0.242 0.000 1.989 113 L HA -0.060 4.277 4.340 -0.005 0.000 0.211 113 L C 2.006 178.727 176.870 -0.248 0.000 1.071 113 L CA 1.722 56.412 54.840 -0.250 0.000 0.749 113 L CB -0.699 41.161 42.059 -0.332 0.000 0.890 113 L HN 0.274 nan 8.230 nan 0.000 0.431 114 L N -1.804 119.309 121.223 -0.183 0.000 2.083 114 L HA -0.252 4.085 4.340 -0.005 0.000 0.209 114 L C 2.515 179.260 176.870 -0.208 0.000 1.083 114 L CA 1.576 56.337 54.840 -0.132 0.000 0.752 114 L CB -0.818 41.271 42.059 0.050 0.000 0.899 114 L HN 0.412 nan 8.230 nan 0.000 0.433 115 Y N 0.488 120.656 120.300 -0.221 0.000 2.145 115 Y HA -0.342 4.212 4.550 0.006 0.000 0.286 115 Y C 2.729 178.472 175.900 -0.262 0.000 1.145 115 Y CA 1.989 59.966 58.100 -0.205 0.000 1.148 115 Y CB -0.160 38.208 38.460 -0.153 0.000 0.981 115 Y HN 0.061 nan 8.280 nan 0.000 0.507 116 M N -0.391 119.071 119.600 -0.229 0.000 2.080 116 M HA -0.237 4.240 4.480 -0.005 0.000 0.260 116 M C 1.881 177.931 176.300 -0.417 0.000 1.068 116 M CA 2.046 57.177 55.300 -0.281 0.000 1.109 116 M CB -0.353 32.172 32.600 -0.125 0.000 1.342 116 M HN 0.469 nan 8.290 nan 0.000 0.405 117 L N 0.035 120.918 121.223 -0.566 0.000 2.027 117 L HA -0.201 4.136 4.340 -0.005 0.000 0.206 117 L C 2.297 178.541 176.870 -1.044 0.000 1.074 117 L CA 1.552 55.900 54.840 -0.819 0.000 0.745 117 L CB -0.783 40.612 42.059 -1.107 0.000 0.898 117 L HN 0.349 nan 8.230 nan 0.000 0.433 118 E N -0.051 119.443 120.200 -1.177 0.000 2.058 118 E HA -0.219 4.128 4.350 -0.005 0.000 0.194 118 E C 2.187 178.518 176.600 -0.448 0.000 0.997 118 E CA 1.037 56.991 56.400 -0.743 0.000 0.801 118 E CB 0.050 29.521 29.700 -0.381 0.000 0.746 118 E HN 0.260 nan 8.360 nan 0.000 0.450 119 K N 0.332 120.409 120.400 -0.539 0.000 2.097 119 K HA -0.047 4.270 4.320 -0.005 0.000 0.205 119 K C 2.297 178.724 176.600 -0.288 0.000 1.050 119 K CA 0.798 56.825 56.287 -0.434 0.000 0.938 119 K CB -0.564 31.576 32.500 -0.600 0.000 0.718 119 K HN -0.008 nan 8.250 nan 0.000 0.442 120 S N 0.668 116.203 115.700 -0.274 0.000 2.357 120 S HA 0.002 4.469 4.470 -0.005 0.000 0.221 120 S C 1.929 176.478 174.600 -0.085 0.000 1.031 120 S CA 0.700 58.817 58.200 -0.139 0.000 0.982 120 S CB -0.000 63.212 63.200 0.020 0.000 0.853 120 S HN 0.204 nan 8.310 nan 0.000 0.458 121 L N 0.583 121.741 121.223 -0.109 0.000 2.375 121 L HA 0.275 4.612 4.340 -0.005 0.000 0.215 121 L C 1.935 178.818 176.870 0.022 0.000 1.108 121 L CA 0.320 55.155 54.840 -0.007 0.000 0.830 121 L CB -1.002 41.100 42.059 0.072 0.000 0.959 121 L HN 0.582 nan 8.230 nan 0.000 0.457 122 G N 1.060 109.850 108.800 -0.016 0.000 2.622 122 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.307 122 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.307 122 G C -1.420 173.522 174.900 0.071 0.000 1.226 122 G CA 0.403 45.508 45.100 0.009 0.000 0.997 122 G HN 0.206 nan 8.290 nan 0.000 0.551 123 P HA 0.076 nan 4.420 nan 0.000 0.219 123 P C 1.090 178.438 177.300 0.080 0.000 1.146 123 P CA 1.682 64.817 63.100 0.058 0.000 0.808 123 P CB -0.123 31.599 31.700 0.036 0.000 0.779 124 D N -1.782 118.676 120.400 0.095 0.000 2.371 124 D HA -0.067 4.570 4.640 -0.005 0.000 0.221 124 D C 0.238 176.654 176.300 0.194 0.000 0.986 124 D CA 0.468 54.538 54.000 0.117 0.000 0.899 124 D CB -0.508 40.355 40.800 0.104 0.000 0.902 124 D HN 0.179 nan 8.370 nan 0.000 0.530 125 F N 2.746 122.710 119.950 0.023 0.000 2.626 125 F HA 0.102 4.627 4.527 -0.004 0.000 0.353 125 F C 0.763 176.586 175.800 0.039 0.000 1.230 125 F CA -0.919 57.101 58.000 0.033 0.000 1.298 125 F CB -0.599 38.397 39.000 -0.007 0.000 1.670 125 F HN -0.286 nan 8.300 nan 0.000 0.633 126 T N 1.840 116.329 114.554 -0.109 0.000 2.813 126 T HA 0.185 4.532 4.350 -0.005 0.000 0.297 126 T C -1.492 173.068 174.700 -0.234 0.000 1.036 126 T CA -1.406 60.625 62.100 -0.115 0.000 1.044 126 T CB 1.001 69.837 68.868 -0.053 0.000 0.993 126 T HN 0.166 nan 8.240 nan 0.000 0.535 127 P HA -0.172 nan 4.420 nan 0.000 0.218 127 P C 1.689 178.908 177.300 -0.135 0.000 1.154 127 P CA 1.922 64.943 63.100 -0.131 0.000 0.872 127 P CB -0.374 31.287 31.700 -0.065 0.000 0.790 128 A N -1.353 121.408 122.820 -0.100 0.000 1.933 128 A HA -0.167 4.150 4.320 -0.005 0.000 0.218 128 A C 2.213 179.747 177.584 -0.083 0.000 1.175 128 A CA 2.330 54.324 52.037 -0.072 0.000 0.628 128 A CB -1.748 17.225 19.000 -0.044 0.000 0.814 128 A HN 0.187 nan 8.150 nan 0.000 0.444 129 T N -0.670 113.806 114.554 -0.129 0.000 2.737 129 T HA -0.129 4.218 4.350 -0.005 0.000 0.265 129 T C 2.058 176.696 174.700 -0.104 0.000 1.038 129 T CA 1.449 63.509 62.100 -0.066 0.000 1.144 129 T CB -0.245 68.592 68.868 -0.052 0.000 0.866 129 T HN 0.612 nan 8.240 nan 0.000 0.434 130 R N 0.793 120.958 120.500 -0.558 0.000 2.096 130 R HA -0.148 4.189 4.340 -0.005 0.000 0.240 130 R C 2.354 178.654 176.300 -0.000 0.000 1.139 130 R CA 2.042 57.899 56.100 -0.404 0.000 0.952 130 R CB -0.728 29.293 30.300 -0.466 0.000 0.854 130 R HN 0.265 nan 8.270 nan 0.000 0.436 131 T N 0.538 115.070 114.554 -0.037 0.000 2.746 131 T HA -0.114 4.233 4.350 -0.005 0.000 0.267 131 T C 1.808 176.533 174.700 0.041 0.000 1.039 131 T CA 1.351 63.459 62.100 0.014 0.000 1.142 131 T CB -0.354 68.505 68.868 -0.015 0.000 0.866 131 T HN 0.511 nan 8.240 nan 0.000 0.444 132 A N 0.526 123.355 122.820 0.016 0.000 1.858 132 A HA -0.107 4.210 4.320 -0.005 0.000 0.216 132 A C 2.082 179.650 177.584 -0.028 0.000 1.190 132 A CA 1.445 53.453 52.037 -0.047 0.000 0.617 132 A CB -1.209 17.720 19.000 -0.118 0.000 0.827 132 A HN 0.665 nan 8.150 nan 0.000 0.443 133 W N 0.435 121.773 121.300 0.064 0.000 2.358 133 W HA -0.125 4.534 4.660 -0.002 0.000 0.303 133 W C 2.885 179.484 176.519 0.133 0.000 1.208 133 W CA 1.556 58.971 57.345 0.118 0.000 1.274 133 W CB -0.346 29.236 29.460 0.205 0.000 1.138 133 W HN 0.275 nan 8.180 nan 0.000 0.515 134 S N -0.016 115.886 115.700 0.337 0.000 2.370 134 S HA -0.217 4.250 4.470 -0.005 0.000 0.226 134 S C 1.690 176.413 174.600 0.205 0.000 1.033 134 S CA 1.452 59.806 58.200 0.256 0.000 1.011 134 S CB -0.371 62.932 63.200 0.171 0.000 0.852 134 S HN 0.273 nan 8.310 nan 0.000 0.457 135 R N 0.193 120.765 120.500 0.121 0.000 2.075 135 R HA -0.017 4.320 4.340 -0.005 0.000 0.232 135 R C 2.351 178.675 176.300 0.040 0.000 1.126 135 R CA 1.112 57.246 56.100 0.057 0.000 0.963 135 R CB -0.502 29.804 30.300 0.010 0.000 0.858 135 R HN 0.276 nan 8.270 nan 0.000 0.435 136 L N -0.122 121.119 121.223 0.030 0.000 2.017 136 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 136 L C 2.075 178.989 176.870 0.074 0.000 1.073 136 L CA 1.726 56.559 54.840 -0.013 0.000 0.745 136 L CB -0.784 41.187 42.059 -0.146 0.000 0.894 136 L HN 0.108 nan 8.230 nan 0.000 0.432 137 Y N 0.438 120.795 120.300 0.095 0.000 2.128 137 Y HA -0.152 4.396 4.550 -0.003 0.000 0.284 137 Y C 2.308 178.248 175.900 0.066 0.000 1.154 137 Y CA 1.903 60.071 58.100 0.114 0.000 1.149 137 Y CB -0.915 37.647 38.460 0.171 0.000 0.976 137 Y HN 0.239 nan 8.280 nan 0.000 0.505 138 G N -0.297 108.534 108.800 0.051 0.000 2.469 138 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.219 138 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.219 138 G C 1.831 176.658 174.900 -0.121 0.000 1.150 138 G CA 1.210 46.281 45.100 -0.048 0.000 0.763 138 G HN 0.624 nan 8.290 nan 0.000 0.561 139 A N -0.020 122.749 122.820 -0.085 0.000 1.898 139 A HA 0.104 4.421 4.320 -0.005 0.000 0.216 139 A C 2.624 180.135 177.584 -0.122 0.000 1.181 139 A CA 1.799 53.785 52.037 -0.085 0.000 0.620 139 A CB -0.623 18.340 19.000 -0.062 0.000 0.819 139 A HN 0.264 nan 8.150 nan 0.000 0.442 140 V N -0.253 119.564 119.914 -0.162 0.000 2.287 140 V HA -0.249 3.868 4.120 -0.005 0.000 0.248 140 V C 2.579 178.515 176.094 -0.263 0.000 1.053 140 V CA 2.125 64.315 62.300 -0.184 0.000 1.027 140 V CB -0.818 30.908 31.823 -0.162 0.000 0.646 140 V HN 0.376 nan 8.190 nan 0.000 0.447 141 V N -0.349 119.314 119.914 -0.418 0.000 2.407 141 V HA -0.334 3.783 4.120 -0.005 0.000 0.248 141 V C 2.394 178.344 176.094 -0.241 0.000 1.055 141 V CA 2.260 64.319 62.300 -0.401 0.000 1.049 141 V CB -0.721 30.826 31.823 -0.459 0.000 0.662 141 V HN 0.631 nan 8.190 nan 0.000 0.455 142 Q N 0.055 119.749 119.800 -0.176 0.000 2.061 142 Q HA -0.257 4.080 4.340 -0.005 0.000 0.204 142 Q C 2.296 178.247 176.000 -0.080 0.000 0.984 142 Q CA 2.271 58.009 55.803 -0.107 0.000 0.846 142 Q CB -0.283 28.407 28.738 -0.080 0.000 0.902 142 Q HN 0.633 nan 8.270 nan 0.000 0.421 143 A N 0.722 123.493 122.820 -0.082 0.000 1.858 143 A HA -0.208 4.109 4.320 -0.005 0.000 0.216 143 A C 2.107 179.663 177.584 -0.047 0.000 1.190 143 A CA 1.787 53.791 52.037 -0.054 0.000 0.617 143 A CB -0.671 18.301 19.000 -0.047 0.000 0.827 143 A HN 0.498 nan 8.150 nan 0.000 0.443 144 M N 0.695 120.245 119.600 -0.083 0.000 2.144 144 M HA -0.186 4.291 4.480 -0.005 0.000 0.260 144 M C 2.401 178.796 176.300 0.158 0.000 1.067 144 M CA 1.901 57.180 55.300 -0.036 0.000 1.095 144 M CB -0.597 31.889 32.600 -0.190 0.000 1.365 144 M HN 0.669 nan 8.290 nan 0.000 0.406 145 S N 0.386 116.113 115.700 0.044 0.000 2.442 145 S HA -0.110 4.357 4.470 -0.005 0.000 0.236 145 S C 1.787 176.515 174.600 0.213 0.000 1.007 145 S CA 0.791 59.051 58.200 0.101 0.000 0.965 145 S CB -0.524 62.621 63.200 -0.091 0.000 0.773 145 S HN 0.478 nan 8.310 nan 0.000 0.504 146 R N 0.813 121.378 120.500 0.109 0.000 2.200 146 R HA -0.021 4.316 4.340 -0.005 0.000 0.234 146 R C 2.433 178.786 176.300 0.089 0.000 1.127 146 R CA 1.089 57.235 56.100 0.077 0.000 0.989 146 R CB -0.839 29.475 30.300 0.023 0.000 0.869 146 R HN 0.625 nan 8.270 nan 0.000 0.459 147 G N -0.604 108.263 108.800 0.110 0.000 2.598 147 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.215 147 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.215 147 G C 0.448 175.293 174.900 -0.092 0.000 1.131 147 G CA -0.264 44.805 45.100 -0.051 0.000 0.785 147 G HN 0.337 nan 8.290 nan 0.000 0.539 148 W N 1.238 122.517 121.300 -0.035 0.000 2.708 148 W HA 0.266 4.923 4.660 -0.006 0.000 0.440 148 W C 0.461 176.973 176.519 -0.012 0.000 0.688 148 W CA -0.359 56.977 57.345 -0.014 0.000 2.213 148 W CB 0.044 29.502 29.460 -0.004 0.000 1.209 148 W HN 0.266 nan 8.180 nan 0.000 0.783 149 D N -0.452 120.007 120.400 0.098 0.000 2.876 149 D HA -0.122 4.515 4.640 -0.005 0.000 0.196 149 D C 0.299 176.634 176.300 0.058 0.000 1.014 149 D CA 2.082 56.115 54.000 0.056 0.000 1.012 149 D CB -0.980 39.859 40.800 0.066 0.000 1.080 149 D HN 0.429 nan 8.370 nan 0.000 0.438 150 G N 0.000 108.847 108.800 0.079 0.000 5.446 150 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 150 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 150 G CA 0.000 45.134 45.100 0.057 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925