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 2hur_1_F DATA FIRST_RESID 2 DATA SEQUENCE AIERTFSIIK PNAVAKNVIG NIFARFEAAG FKIVGTKMLH LTVEQARGFY DATA SEQUENCE AEHDGKPFFD GLVEFMTSGP IVVSVLEGEN AVQRHRDLLG ATNPANALAG DATA SEQUENCE TLRADYADSL TENGTHGSDS VESAAREIAY FFGEGEVCPR TR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.038 52.037 0.003 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 I N 1.536 122.106 120.570 -0.001 0.000 2.598 3 I HA 0.237 4.405 4.170 -0.003 0.000 0.284 3 I C 0.439 176.559 176.117 0.006 0.000 1.140 3 I CA 0.774 62.073 61.300 -0.002 0.000 1.420 3 I CB 0.498 38.493 38.000 -0.008 0.000 1.387 3 I HN 0.649 nan 8.210 nan 0.000 0.553 4 E N 6.251 126.460 120.200 0.014 0.000 2.359 4 E HA 0.609 4.957 4.350 -0.003 0.000 0.266 4 E C -0.973 175.634 176.600 0.011 0.000 0.920 4 E CA -1.125 55.286 56.400 0.019 0.000 0.788 4 E CB 2.163 31.884 29.700 0.035 0.000 1.279 4 E HN 0.451 nan 8.360 nan 0.000 0.438 5 R N 0.540 121.043 120.500 0.004 0.000 2.534 5 R HA 0.475 4.813 4.340 -0.003 0.000 0.301 5 R C -0.788 175.509 176.300 -0.004 0.000 0.961 5 R CA -0.441 55.646 56.100 -0.023 0.000 0.871 5 R CB 2.211 32.490 30.300 -0.035 0.000 1.170 5 R HN 0.377 nan 8.270 nan 0.000 0.446 6 T N 1.777 116.300 114.554 -0.050 0.000 2.916 6 T HA 0.502 4.851 4.350 -0.003 0.000 0.292 6 T C -1.378 173.326 174.700 0.006 0.000 1.064 6 T CA -0.554 61.547 62.100 0.002 0.000 1.011 6 T CB 0.940 69.802 68.868 -0.010 0.000 1.152 6 T HN 0.370 nan 8.240 nan 0.000 0.510 7 F N 2.137 122.074 119.950 -0.022 0.000 2.422 7 F HA 0.670 5.196 4.527 -0.003 0.000 0.333 7 F C 0.071 175.905 175.800 0.057 0.000 1.095 7 F CA -0.307 57.717 58.000 0.040 0.000 1.038 7 F CB 1.463 40.596 39.000 0.221 0.000 1.156 7 F HN 0.491 nan 8.300 nan 0.000 0.483 8 S N 6.393 121.667 115.700 -0.709 0.000 2.536 8 S HA 0.746 5.214 4.470 -0.003 0.000 0.287 8 S C -1.218 173.018 174.600 -0.607 0.000 1.101 8 S CA -0.620 57.321 58.200 -0.431 0.000 0.950 8 S CB 1.046 64.029 63.200 -0.360 0.000 1.056 8 S HN 0.592 nan 8.310 nan 0.000 0.481 9 I N 4.042 124.504 120.570 -0.179 0.000 2.498 9 I HA 0.467 4.635 4.170 -0.003 0.000 0.290 9 I C -0.876 175.255 176.117 0.024 0.000 1.032 9 I CA -0.742 60.477 61.300 -0.136 0.000 1.073 9 I CB 2.028 40.024 38.000 -0.008 0.000 1.251 9 I HN 0.575 nan 8.210 nan 0.000 0.426 10 I N 6.308 126.866 120.570 -0.020 0.000 2.307 10 I HA 0.265 4.433 4.170 -0.003 0.000 0.289 10 I C 0.213 176.298 176.117 -0.053 0.000 1.021 10 I CA -0.589 60.699 61.300 -0.020 0.000 1.224 10 I CB 0.852 38.796 38.000 -0.093 0.000 1.376 10 I HN 0.498 nan 8.210 nan 0.000 0.470 11 K N 6.955 127.356 120.400 0.003 0.000 2.149 11 K HA 0.176 4.494 4.320 -0.003 0.000 0.245 11 K C -1.605 174.936 176.600 -0.098 0.000 1.024 11 K CA -1.247 55.023 56.287 -0.028 0.000 0.899 11 K CB 0.221 32.801 32.500 0.134 0.000 1.038 11 K HN 0.214 nan 8.250 nan 0.000 0.496 12 P HA -0.256 nan 4.420 nan 0.000 0.217 12 P C 0.711 177.984 177.300 -0.045 0.000 1.151 12 P CA 1.454 64.407 63.100 -0.246 0.000 0.849 12 P CB -0.012 31.398 31.700 -0.485 0.000 0.787 13 N N -0.104 118.688 118.700 0.154 0.000 2.188 13 N HA -0.114 4.625 4.740 -0.003 0.000 0.184 13 N C 1.626 177.172 175.510 0.060 0.000 1.018 13 N CA 1.801 54.953 53.050 0.171 0.000 0.858 13 N CB -1.093 37.546 38.487 0.254 0.000 0.989 13 N HN 0.067 nan 8.380 nan 0.000 0.426 14 A N 1.155 123.993 122.820 0.030 0.000 1.929 14 A HA 0.089 4.407 4.320 -0.003 0.000 0.216 14 A C 2.576 180.092 177.584 -0.113 0.000 1.176 14 A CA 1.029 53.033 52.037 -0.054 0.000 0.628 14 A CB -0.700 18.245 19.000 -0.092 0.000 0.816 14 A HN 0.144 nan 8.150 nan 0.000 0.444 15 V N -0.024 119.822 119.914 -0.114 0.000 2.343 15 V HA -0.249 3.870 4.120 -0.003 0.000 0.247 15 V C 3.025 179.056 176.094 -0.106 0.000 1.051 15 V CA 1.919 64.136 62.300 -0.139 0.000 1.036 15 V CB -1.089 30.643 31.823 -0.152 0.000 0.654 15 V HN 0.593 nan 8.190 nan 0.000 0.451 16 A N -0.776 122.000 122.820 -0.073 0.000 2.070 16 A HA -0.190 4.129 4.320 -0.003 0.000 0.220 16 A C 2.172 179.732 177.584 -0.039 0.000 1.159 16 A CA 1.502 53.510 52.037 -0.049 0.000 0.656 16 A CB -0.356 18.632 19.000 -0.021 0.000 0.800 16 A HN 0.547 nan 8.150 nan 0.000 0.453 17 K N -0.391 119.984 120.400 -0.041 0.000 2.444 17 K HA 0.029 4.347 4.320 -0.003 0.000 0.193 17 K C -0.374 176.191 176.600 -0.060 0.000 1.024 17 K CA 0.155 56.423 56.287 -0.031 0.000 1.077 17 K CB 0.066 32.563 32.500 -0.005 0.000 0.833 17 K HN 0.462 nan 8.250 nan 0.000 0.517 18 N N 0.837 119.482 118.700 -0.092 0.000 2.738 18 N HA -0.119 4.619 4.740 -0.003 0.000 0.249 18 N C 0.007 175.430 175.510 -0.144 0.000 1.047 18 N CA 1.035 54.017 53.050 -0.112 0.000 0.707 18 N CB -1.511 36.930 38.487 -0.077 0.000 0.937 18 N HN 0.170 nan 8.380 nan 0.000 0.545 19 V N -3.038 116.748 119.914 -0.214 0.000 3.085 19 V HA 0.293 4.411 4.120 -0.003 0.000 0.345 19 V C 1.817 177.668 176.094 -0.405 0.000 1.397 19 V CA -0.296 61.818 62.300 -0.309 0.000 1.165 19 V CB -0.196 31.352 31.823 -0.459 0.000 1.153 19 V HN 0.236 nan 8.190 nan 0.000 0.495 20 I N 2.039 122.388 120.570 -0.369 0.000 2.163 20 I HA -0.103 4.066 4.170 -0.003 0.000 0.243 20 I C 2.691 178.483 176.117 -0.541 0.000 1.085 20 I CA 2.220 63.215 61.300 -0.508 0.000 1.347 20 I CB -0.644 37.051 38.000 -0.509 0.000 1.044 20 I HN 0.487 nan 8.210 nan 0.000 0.408 21 G N 0.556 109.147 108.800 -0.347 0.000 2.418 21 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.217 21 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.217 21 G C 1.376 176.187 174.900 -0.147 0.000 1.158 21 G CA 1.076 46.055 45.100 -0.201 0.000 0.771 21 G HN 0.444 nan 8.290 nan 0.000 0.545 22 N N 0.090 118.681 118.700 -0.183 0.000 2.104 22 N HA -0.073 4.666 4.740 -0.003 0.000 0.190 22 N C 2.161 177.560 175.510 -0.185 0.000 1.024 22 N CA 0.897 53.869 53.050 -0.131 0.000 0.853 22 N CB -0.144 38.276 38.487 -0.111 0.000 1.008 22 N HN 0.318 nan 8.380 nan 0.000 0.424 23 I N 0.240 120.591 120.570 -0.365 0.000 2.202 23 I HA -0.247 3.922 4.170 -0.003 0.000 0.242 23 I C 1.747 177.510 176.117 -0.591 0.000 1.091 23 I CA 1.148 62.151 61.300 -0.495 0.000 1.368 23 I CB -0.331 37.331 38.000 -0.564 0.000 1.058 23 I HN 0.161 nan 8.210 nan 0.000 0.410 24 F N 0.905 120.528 119.950 -0.546 0.000 2.126 24 F HA -0.290 4.235 4.527 -0.003 0.000 0.299 24 F C 2.696 178.405 175.800 -0.151 0.000 1.096 24 F CA 0.644 58.448 58.000 -0.327 0.000 1.255 24 F CB -0.239 38.701 39.000 -0.099 0.000 0.997 24 F HN 0.094 nan 8.300 nan 0.000 0.479 25 A N 0.058 122.921 122.820 0.072 0.000 1.972 25 A HA -0.173 4.146 4.320 -0.003 0.000 0.219 25 A C 2.176 179.803 177.584 0.071 0.000 1.169 25 A CA 1.106 53.184 52.037 0.068 0.000 0.635 25 A CB -0.437 18.588 19.000 0.042 0.000 0.810 25 A HN 0.158 nan 8.150 nan 0.000 0.446 26 R N -0.863 119.646 120.500 0.016 0.000 2.075 26 R HA -0.018 4.320 4.340 -0.003 0.000 0.232 26 R C 1.920 178.376 176.300 0.259 0.000 1.126 26 R CA 1.259 57.413 56.100 0.090 0.000 0.963 26 R CB -1.024 29.307 30.300 0.051 0.000 0.858 26 R HN 0.728 nan 8.270 nan 0.000 0.435 27 F N 1.228 121.285 119.950 0.178 0.000 2.095 27 F HA -0.207 4.319 4.527 -0.003 0.000 0.298 27 F C 2.361 178.333 175.800 0.286 0.000 1.104 27 F CA 0.931 59.068 58.000 0.228 0.000 1.232 27 F CB -0.138 38.864 39.000 0.002 0.000 0.987 27 F HN 0.152 nan 8.300 nan 0.000 0.475 28 E N 0.348 120.749 120.200 0.335 0.000 2.106 28 E HA -0.162 4.186 4.350 -0.003 0.000 0.192 28 E C 2.270 178.950 176.600 0.133 0.000 0.984 28 E CA 0.822 57.335 56.400 0.189 0.000 0.806 28 E CB -0.219 29.548 29.700 0.112 0.000 0.750 28 E HN 0.369 nan 8.360 nan 0.000 0.458 29 A N 1.205 124.107 122.820 0.137 0.000 2.015 29 A HA 0.014 4.332 4.320 -0.003 0.000 0.219 29 A C 2.237 179.865 177.584 0.072 0.000 1.163 29 A CA 1.281 53.370 52.037 0.087 0.000 0.646 29 A CB -0.270 18.781 19.000 0.084 0.000 0.806 29 A HN 0.253 nan 8.150 nan 0.000 0.448 30 A N -1.831 121.066 122.820 0.129 0.000 2.238 30 A HA 0.410 4.728 4.320 -0.003 0.000 0.208 30 A C 1.743 179.193 177.584 -0.223 0.000 1.177 30 A CA 1.211 53.268 52.037 0.034 0.000 0.804 30 A CB -0.824 18.323 19.000 0.245 0.000 0.823 30 A HN 1.794 nan 8.150 nan 0.000 0.482 31 G N -2.052 106.664 108.800 -0.140 0.000 2.176 31 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.232 31 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.232 31 G C 0.011 174.752 174.900 -0.264 0.000 0.986 31 G CA 0.008 44.976 45.100 -0.220 0.000 0.643 31 G HN 0.348 nan 8.290 nan 0.000 0.522 32 F N 0.725 120.662 119.950 -0.022 0.000 2.389 32 F HA 0.658 5.184 4.527 -0.002 0.000 0.337 32 F C 0.805 176.550 175.800 -0.093 0.000 1.112 32 F CA -0.335 57.613 58.000 -0.086 0.000 1.192 32 F CB 0.955 39.857 39.000 -0.164 0.000 1.185 32 F HN -0.188 nan 8.300 nan 0.000 0.552 33 K N 2.755 123.197 120.400 0.070 0.000 2.235 33 K HA 0.459 4.778 4.320 -0.003 0.000 0.266 33 K C -0.721 175.828 176.600 -0.085 0.000 0.980 33 K CA -0.258 56.020 56.287 -0.015 0.000 0.849 33 K CB 1.125 33.607 32.500 -0.031 0.000 1.098 33 K HN 0.453 nan 8.250 nan 0.000 0.445 34 I N 4.004 124.491 120.570 -0.138 0.000 2.363 34 I HA -0.019 4.149 4.170 -0.003 0.000 0.292 34 I C 1.043 177.055 176.117 -0.176 0.000 1.075 34 I CA -0.174 60.982 61.300 -0.239 0.000 1.333 34 I CB 0.577 38.357 38.000 -0.367 0.000 1.415 34 I HN 0.458 nan 8.210 nan 0.000 0.502 35 V N 2.718 122.519 119.914 -0.187 0.000 3.578 35 V HA 0.564 4.682 4.120 -0.003 0.000 0.290 35 V C 0.622 176.614 176.094 -0.170 0.000 1.376 35 V CA 0.106 62.318 62.300 -0.148 0.000 1.083 35 V CB -0.011 31.734 31.823 -0.130 0.000 0.911 35 V HN 0.754 nan 8.190 nan 0.000 0.433 36 G N -1.110 107.554 108.800 -0.227 0.000 2.755 36 G HA2 0.552 4.510 3.960 -0.003 0.000 0.297 36 G HA3 0.552 4.510 3.960 -0.003 0.000 0.297 36 G C -1.231 173.625 174.900 -0.073 0.000 1.441 36 G CA 0.198 45.165 45.100 -0.222 0.000 0.964 36 G HN 0.301 nan 8.290 nan 0.000 0.540 37 T N -0.045 114.644 114.554 0.226 0.000 2.977 37 T HA 0.681 5.029 4.350 -0.003 0.000 0.345 37 T C -1.644 173.239 174.700 0.306 0.000 1.562 37 T CA -0.663 61.626 62.100 0.314 0.000 1.090 37 T CB 1.383 70.387 68.868 0.227 0.000 1.383 37 T HN 1.174 nan 8.240 nan 0.000 0.484 38 K N 2.795 123.331 120.400 0.225 0.000 2.578 38 K HA 0.592 4.911 4.320 -0.003 0.000 0.269 38 K C -1.185 175.427 176.600 0.019 0.000 0.941 38 K CA -1.075 55.268 56.287 0.093 0.000 0.847 38 K CB 1.998 34.514 32.500 0.027 0.000 1.397 38 K HN 0.613 nan 8.250 nan 0.000 0.422 39 M N 3.948 123.549 119.600 0.003 0.000 2.264 39 M HA 0.487 4.965 4.480 -0.003 0.000 0.352 39 M C -1.538 174.744 176.300 -0.030 0.000 1.173 39 M CA -0.653 54.626 55.300 -0.035 0.000 1.075 39 M CB 0.752 33.329 32.600 -0.038 0.000 1.621 39 M HN 0.759 nan 8.290 nan 0.000 0.457 40 L N 1.562 122.761 121.223 -0.041 0.000 2.600 40 L HA 0.602 4.940 4.340 -0.003 0.000 0.257 40 L C -1.544 175.352 176.870 0.043 0.000 1.048 40 L CA -0.731 54.116 54.840 0.012 0.000 0.869 40 L CB 1.881 43.952 42.059 0.021 0.000 1.482 40 L HN 0.778 nan 8.230 nan 0.000 0.408 41 H N 0.793 119.854 119.070 -0.014 0.000 2.762 41 H HA 0.640 5.196 4.556 -0.001 0.000 0.310 41 H C -1.041 174.294 175.328 0.013 0.000 1.004 41 H CA -0.849 55.189 56.048 -0.017 0.000 1.267 41 H CB 1.113 30.863 29.762 -0.020 0.000 1.437 41 H HN 0.684 nan 8.280 nan 0.000 0.498 42 L N 4.673 126.065 121.223 0.281 0.000 2.490 42 L HA 0.059 4.397 4.340 -0.003 0.000 0.274 42 L C 1.071 178.033 176.870 0.154 0.000 1.201 42 L CA 0.061 55.026 54.840 0.208 0.000 0.869 42 L CB 0.658 42.833 42.059 0.193 0.000 1.123 42 L HN 0.702 nan 8.230 nan 0.000 0.484 43 T N -0.713 113.892 114.554 0.086 0.000 2.847 43 T HA 0.228 4.576 4.350 -0.003 0.000 0.279 43 T C 1.288 176.027 174.700 0.065 0.000 0.984 43 T CA -0.977 61.141 62.100 0.030 0.000 0.988 43 T CB 1.499 70.375 68.868 0.013 0.000 1.040 43 T HN 0.243 nan 8.240 nan 0.000 0.528 44 V N 1.374 121.313 119.914 0.042 0.000 2.332 44 V HA -0.138 3.980 4.120 -0.003 0.000 0.248 44 V C 2.723 178.866 176.094 0.082 0.000 1.055 44 V CA 2.084 64.415 62.300 0.052 0.000 1.038 44 V CB -1.105 30.737 31.823 0.031 0.000 0.651 44 V HN 0.851 nan 8.190 nan 0.000 0.450 45 E N -0.053 120.193 120.200 0.077 0.000 2.106 45 E HA -0.207 4.141 4.350 -0.003 0.000 0.192 45 E C 2.259 178.937 176.600 0.131 0.000 0.984 45 E CA 1.140 57.596 56.400 0.094 0.000 0.806 45 E CB -0.338 29.399 29.700 0.061 0.000 0.750 45 E HN 0.665 nan 8.360 nan 0.000 0.458 46 Q N -0.183 119.695 119.800 0.130 0.000 2.119 46 Q HA -0.018 4.320 4.340 -0.003 0.000 0.201 46 Q C 2.148 178.295 176.000 0.245 0.000 0.972 46 Q CA 1.332 57.246 55.803 0.185 0.000 0.847 46 Q CB -0.146 28.689 28.738 0.162 0.000 0.903 46 Q HN 0.309 nan 8.270 nan 0.000 0.433 47 A N 1.120 124.074 122.820 0.222 0.000 1.897 47 A HA -0.148 4.170 4.320 -0.003 0.000 0.215 47 A C 1.968 179.758 177.584 0.342 0.000 1.181 47 A CA 1.028 53.242 52.037 0.295 0.000 0.620 47 A CB -0.296 18.848 19.000 0.239 0.000 0.821 47 A HN 0.173 nan 8.150 nan 0.000 0.443 48 R N -0.756 119.901 120.500 0.262 0.000 2.096 48 R HA -0.107 4.231 4.340 -0.003 0.000 0.235 48 R C 2.302 178.808 176.300 0.345 0.000 1.127 48 R CA 1.121 57.442 56.100 0.370 0.000 0.968 48 R CB -0.501 29.998 30.300 0.331 0.000 0.861 48 R HN 0.540 nan 8.270 nan 0.000 0.440 49 G N 0.120 109.077 108.800 0.262 0.000 2.394 49 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.215 49 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.215 49 G C 1.172 176.128 174.900 0.093 0.000 1.165 49 G CA 0.119 45.361 45.100 0.236 0.000 0.784 49 G HN 0.246 nan 8.290 nan 0.000 0.535 50 F N 0.349 120.119 119.950 -0.300 0.000 2.234 50 F HA 0.101 4.626 4.527 -0.004 0.000 0.299 50 F C 1.310 176.773 175.800 -0.562 0.000 1.087 50 F CA 0.537 58.034 58.000 -0.840 0.000 1.340 50 F CB 0.176 38.562 39.000 -1.022 0.000 1.031 50 F HN 0.162 nan 8.300 nan 0.000 0.500 51 Y N -0.498 119.825 120.300 0.038 0.000 2.708 51 Y HA 0.456 5.003 4.550 -0.004 0.000 0.287 51 Y C 1.760 177.758 175.900 0.162 0.000 1.145 51 Y CA -0.111 58.055 58.100 0.110 0.000 1.249 51 Y CB -0.829 37.852 38.460 0.368 0.000 1.152 51 Y HN 0.089 nan 8.280 nan 0.000 0.532 52 A N 0.644 123.532 122.820 0.113 0.000 2.032 52 A HA -0.282 4.036 4.320 -0.003 0.000 0.221 52 A C 2.156 179.662 177.584 -0.130 0.000 1.165 52 A CA 2.068 54.117 52.037 0.020 0.000 0.645 52 A CB -0.462 18.531 19.000 -0.012 0.000 0.807 52 A HN 0.685 nan 8.150 nan 0.000 0.453 53 E N -1.207 118.871 120.200 -0.204 0.000 2.333 53 E HA -0.222 4.126 4.350 -0.003 0.000 0.198 53 E C 0.878 177.297 176.600 -0.301 0.000 1.007 53 E CA 1.284 57.512 56.400 -0.287 0.000 0.845 53 E CB -0.410 29.068 29.700 -0.371 0.000 0.766 53 E HN 0.754 nan 8.360 nan 0.000 0.507 54 H N 0.277 119.332 119.070 -0.025 0.000 2.549 54 H HA 0.160 4.715 4.556 -0.003 0.000 0.279 54 H C -0.183 174.753 175.328 -0.653 0.000 1.018 54 H CA -0.197 55.781 56.048 -0.116 0.000 1.175 54 H CB -0.074 29.818 29.762 0.217 0.000 1.485 54 H HN 0.168 nan 8.280 nan 0.000 0.543 55 D N 0.477 120.350 120.400 -0.878 0.000 2.488 55 D HA 0.110 4.748 4.640 -0.003 0.000 0.238 55 D C 1.496 177.389 176.300 -0.678 0.000 1.138 55 D CA 1.639 54.800 54.000 -1.399 0.000 0.873 55 D CB 0.583 40.908 40.800 -0.792 0.000 1.183 55 D HN 0.570 nan 8.370 nan 0.000 0.458 56 G N 3.146 111.615 108.800 -0.552 0.000 2.195 56 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.246 56 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.246 56 G C 0.295 175.071 174.900 -0.207 0.000 0.984 56 G CA 0.345 45.290 45.100 -0.259 0.000 0.633 56 G HN 0.565 nan 8.290 nan 0.000 0.525 57 K N 1.114 121.333 120.400 -0.302 0.000 2.143 57 K HA 0.409 4.728 4.320 -0.003 0.000 0.272 57 K C -1.012 175.420 176.600 -0.279 0.000 1.001 57 K CA -1.478 54.623 56.287 -0.310 0.000 0.915 57 K CB 1.945 34.116 32.500 -0.549 0.000 1.047 57 K HN -0.024 nan 8.250 nan 0.000 0.458 58 P HA -0.207 nan 4.420 nan 0.000 0.217 58 P C 0.863 178.175 177.300 0.021 0.000 1.148 58 P CA 1.579 64.669 63.100 -0.017 0.000 0.834 58 P CB -0.036 31.695 31.700 0.051 0.000 0.783 59 F N -2.977 117.013 119.950 0.067 0.000 2.789 59 F HA 0.230 4.756 4.527 -0.002 0.000 0.300 59 F C 2.084 177.935 175.800 0.083 0.000 1.132 59 F CA -0.815 57.209 58.000 0.040 0.000 1.404 59 F CB -1.577 37.413 39.000 -0.016 0.000 1.114 59 F HN -0.244 nan 8.300 nan 0.000 0.584 60 F N 2.331 121.966 119.950 -0.526 0.000 2.043 60 F HA -0.255 4.269 4.527 -0.005 0.000 0.297 60 F C 2.130 177.900 175.800 -0.049 0.000 1.121 60 F CA 2.167 59.993 58.000 -0.289 0.000 1.199 60 F CB -0.359 38.463 39.000 -0.297 0.000 0.968 60 F HN -0.092 nan 8.300 nan 0.000 0.478 61 D N 0.076 120.452 120.400 -0.040 0.000 2.149 61 D HA -0.164 4.474 4.640 -0.003 0.000 0.198 61 D C 2.355 178.597 176.300 -0.096 0.000 0.990 61 D CA 1.487 55.415 54.000 -0.121 0.000 0.839 61 D CB -1.021 39.784 40.800 0.009 0.000 0.948 61 D HN 0.496 nan 8.370 nan 0.000 0.460 62 G N 0.810 109.603 108.800 -0.012 0.000 2.408 62 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.217 62 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.217 62 G C 1.615 176.535 174.900 0.032 0.000 1.150 62 G CA 0.476 45.591 45.100 0.025 0.000 0.776 62 G HN 0.244 nan 8.290 nan 0.000 0.542 63 L N 0.945 122.176 121.223 0.012 0.000 2.017 63 L HA 0.011 4.349 4.340 -0.003 0.000 0.208 63 L C 2.835 179.642 176.870 -0.105 0.000 1.073 63 L CA 1.512 56.343 54.840 -0.016 0.000 0.745 63 L CB -0.650 41.395 42.059 -0.023 0.000 0.894 63 L HN 0.066 nan 8.230 nan 0.000 0.432 64 V N -0.203 119.560 119.914 -0.252 0.000 2.343 64 V HA -0.261 3.858 4.120 -0.003 0.000 0.247 64 V C 2.660 178.713 176.094 -0.068 0.000 1.051 64 V CA 1.809 63.981 62.300 -0.213 0.000 1.036 64 V CB -0.594 30.990 31.823 -0.398 0.000 0.654 64 V HN 0.542 nan 8.190 nan 0.000 0.451 65 E N 0.116 120.295 120.200 -0.035 0.000 2.051 65 E HA -0.249 4.099 4.350 -0.003 0.000 0.192 65 E C 1.947 178.596 176.600 0.081 0.000 0.991 65 E CA 1.803 58.219 56.400 0.027 0.000 0.799 65 E CB -0.440 29.283 29.700 0.039 0.000 0.748 65 E HN 0.592 nan 8.360 nan 0.000 0.449 66 F N -0.136 119.793 119.950 -0.036 0.000 2.102 66 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 66 F C 1.839 177.634 175.800 -0.007 0.000 1.105 66 F CA 1.149 59.135 58.000 -0.023 0.000 1.239 66 F CB -0.005 38.973 39.000 -0.036 0.000 0.991 66 F HN 0.048 nan 8.300 nan 0.000 0.474 67 M N 0.614 120.061 119.600 -0.256 0.000 2.630 67 M HA -0.041 4.437 4.480 -0.003 0.000 0.254 67 M C 1.554 177.763 176.300 -0.153 0.000 1.092 67 M CA 1.411 56.528 55.300 -0.305 0.000 1.087 67 M CB -1.572 31.025 32.600 -0.004 0.000 1.453 67 M HN 0.355 nan 8.290 nan 0.000 0.509 68 T N -4.295 110.217 114.554 -0.070 0.000 3.084 68 T HA 0.125 4.474 4.350 -0.003 0.000 0.270 68 T C 1.434 176.208 174.700 0.123 0.000 1.008 68 T CA 0.436 62.580 62.100 0.074 0.000 0.900 68 T CB -0.242 68.682 68.868 0.093 0.000 1.084 68 T HN 0.319 nan 8.240 nan 0.000 0.538 69 S N 0.460 116.131 115.700 -0.047 0.000 2.489 69 S HA 0.483 4.951 4.470 -0.003 0.000 0.228 69 S C 1.103 175.651 174.600 -0.085 0.000 0.995 69 S CA 0.242 58.437 58.200 -0.009 0.000 0.934 69 S CB -0.160 63.043 63.200 0.006 0.000 0.771 69 S HN 0.928 nan 8.310 nan 0.000 0.522 70 G N 0.216 108.814 108.800 -0.336 0.000 2.559 70 G HA2 0.546 4.505 3.960 -0.003 0.000 0.291 70 G HA3 0.546 4.505 3.960 -0.003 0.000 0.291 70 G C -3.629 170.804 174.900 -0.779 0.000 1.424 70 G CA -1.286 43.495 45.100 -0.533 0.000 0.786 70 G HN 0.021 nan 8.290 nan 0.000 0.485 71 P HA 0.432 nan 4.420 nan 0.000 0.269 71 P C -0.104 177.030 177.300 -0.276 0.000 1.215 71 P CA -0.163 62.696 63.100 -0.403 0.000 0.780 71 P CB 0.762 32.330 31.700 -0.219 0.000 0.898 72 I N -2.251 118.193 120.570 -0.209 0.000 3.108 72 I HA 0.712 4.881 4.170 -0.003 0.000 0.312 72 I C -1.245 174.779 176.117 -0.156 0.000 1.095 72 I CA -1.416 59.774 61.300 -0.184 0.000 1.000 72 I CB 2.296 40.185 38.000 -0.185 0.000 1.229 72 I HN -0.099 nan 8.210 nan 0.000 0.454 73 V N 3.452 123.278 119.914 -0.147 0.000 2.444 73 V HA 0.457 4.575 4.120 -0.003 0.000 0.294 73 V C -0.079 175.943 176.094 -0.120 0.000 1.022 73 V CA -0.629 61.609 62.300 -0.104 0.000 0.850 73 V CB 1.594 33.360 31.823 -0.096 0.000 0.992 73 V HN 0.622 nan 8.190 nan 0.000 0.426 74 V N 2.510 122.337 119.914 -0.145 0.000 2.483 74 V HA 0.955 5.074 4.120 -0.003 0.000 0.295 74 V C -0.108 176.024 176.094 0.063 0.000 1.035 74 V CA -0.102 62.049 62.300 -0.248 0.000 0.896 74 V CB 1.604 33.156 31.823 -0.452 0.000 0.986 74 V HN 0.769 nan 8.190 nan 0.000 0.447 75 S N 2.395 118.037 115.700 -0.097 0.000 2.618 75 S HA 0.810 5.278 4.470 -0.003 0.000 0.277 75 S C -0.837 173.618 174.600 -0.241 0.000 1.138 75 S CA -0.699 57.480 58.200 -0.036 0.000 0.844 75 S CB 2.077 65.233 63.200 -0.073 0.000 1.127 75 S HN 0.853 nan 8.310 nan 0.000 0.474 76 V N 2.234 121.927 119.914 -0.368 0.000 2.409 76 V HA 0.509 4.627 4.120 -0.003 0.000 0.291 76 V C -0.890 174.986 176.094 -0.364 0.000 1.020 76 V CA -0.530 61.552 62.300 -0.364 0.000 0.848 76 V CB 1.074 32.600 31.823 -0.495 0.000 0.990 76 V HN 0.663 nan 8.190 nan 0.000 0.430 77 L N 4.234 125.219 121.223 -0.397 0.000 2.329 77 L HA 0.679 5.017 4.340 -0.003 0.000 0.279 77 L C -0.114 176.639 176.870 -0.195 0.000 1.014 77 L CA -0.343 54.251 54.840 -0.411 0.000 0.814 77 L CB 2.007 43.567 42.059 -0.832 0.000 1.257 77 L HN 0.663 nan 8.230 nan 0.000 0.424 78 E N 1.521 121.675 120.200 -0.077 0.000 2.238 78 E HA 0.780 5.129 4.350 -0.003 0.000 0.267 78 E C -0.724 175.907 176.600 0.051 0.000 0.887 78 E CA -0.551 55.840 56.400 -0.014 0.000 0.769 78 E CB 2.457 32.130 29.700 -0.046 0.000 1.187 78 E HN 0.754 nan 8.360 nan 0.000 0.416 79 G N 2.265 111.087 108.800 0.036 0.000 2.321 79 G HA2 0.089 4.047 3.960 -0.003 0.000 0.298 79 G HA3 0.089 4.047 3.960 -0.003 0.000 0.298 79 G C -1.419 173.475 174.900 -0.011 0.000 1.385 79 G CA -0.958 44.136 45.100 -0.009 0.000 0.856 79 G HN 0.527 nan 8.290 nan 0.000 0.584 80 E N 0.646 120.818 120.200 -0.046 0.000 2.417 80 E HA 0.166 4.514 4.350 -0.003 0.000 0.261 80 E C 1.083 177.677 176.600 -0.011 0.000 1.000 80 E CA 0.919 57.301 56.400 -0.030 0.000 0.919 80 E CB -0.026 29.648 29.700 -0.045 0.000 0.955 80 E HN 0.699 nan 8.360 nan 0.000 0.455 81 N N 2.740 121.449 118.700 0.016 0.000 2.721 81 N HA -0.351 4.388 4.740 -0.003 0.000 0.249 81 N C 0.531 176.094 175.510 0.088 0.000 1.072 81 N CA 0.280 53.353 53.050 0.040 0.000 0.710 81 N CB -0.642 37.861 38.487 0.026 0.000 0.993 81 N HN 0.579 nan 8.380 nan 0.000 0.547 82 A N -0.397 122.492 122.820 0.116 0.000 1.940 82 A HA -0.127 4.191 4.320 -0.003 0.000 0.219 82 A C 2.122 179.842 177.584 0.228 0.000 1.176 82 A CA 1.877 54.067 52.037 0.254 0.000 0.631 82 A CB -0.372 18.753 19.000 0.210 0.000 0.814 82 A HN 0.294 nan 8.150 nan 0.000 0.446 83 V N -0.250 119.743 119.914 0.132 0.000 2.255 83 V HA -0.310 3.808 4.120 -0.003 0.000 0.247 83 V C 2.772 178.943 176.094 0.128 0.000 1.051 83 V CA 2.483 64.854 62.300 0.118 0.000 1.018 83 V CB -0.784 31.091 31.823 0.086 0.000 0.641 83 V HN 0.713 nan 8.190 nan 0.000 0.445 84 Q N 0.137 120.003 119.800 0.111 0.000 2.079 84 Q HA -0.130 4.208 4.340 -0.003 0.000 0.200 84 Q C 2.282 178.363 176.000 0.136 0.000 0.974 84 Q CA 1.654 57.514 55.803 0.095 0.000 0.840 84 Q CB -0.302 28.478 28.738 0.069 0.000 0.898 84 Q HN 0.527 nan 8.270 nan 0.000 0.430 85 R N -1.012 119.607 120.500 0.197 0.000 2.096 85 R HA -0.149 4.190 4.340 -0.003 0.000 0.235 85 R C 2.369 178.938 176.300 0.448 0.000 1.127 85 R CA 1.420 57.684 56.100 0.273 0.000 0.968 85 R CB -0.568 29.863 30.300 0.218 0.000 0.861 85 R HN 0.557 nan 8.270 nan 0.000 0.440 86 H N 1.013 120.245 119.070 0.270 0.000 2.357 86 H HA -0.041 4.513 4.556 -0.003 0.000 0.301 86 H C 1.966 177.295 175.328 0.001 0.000 1.082 86 H CA 1.278 57.296 56.048 -0.050 0.000 1.342 86 H CB 0.280 29.820 29.762 -0.369 0.000 1.389 86 H HN 0.091 nan 8.280 nan 0.000 0.511 87 R N 0.279 120.753 120.500 -0.043 0.000 2.096 87 R HA -0.116 4.223 4.340 -0.003 0.000 0.235 87 R C 1.921 178.208 176.300 -0.021 0.000 1.127 87 R CA 1.527 57.563 56.100 -0.106 0.000 0.968 87 R CB -0.052 30.227 30.300 -0.036 0.000 0.861 87 R HN 0.454 nan 8.270 nan 0.000 0.440 88 D N 0.797 121.230 120.400 0.055 0.000 2.117 88 D HA -0.149 4.489 4.640 -0.003 0.000 0.197 88 D C 1.846 178.200 176.300 0.089 0.000 0.987 88 D CA 0.874 54.916 54.000 0.071 0.000 0.829 88 D CB -0.182 40.671 40.800 0.089 0.000 0.961 88 D HN 0.084 nan 8.370 nan 0.000 0.460 89 L N 0.527 121.839 121.223 0.148 0.000 2.093 89 L HA -0.053 4.286 4.340 -0.003 0.000 0.208 89 L C 2.037 178.983 176.870 0.127 0.000 1.085 89 L CA 1.308 56.260 54.840 0.188 0.000 0.755 89 L CB -0.505 41.764 42.059 0.350 0.000 0.904 89 L HN -0.018 nan 8.230 nan 0.000 0.435 90 L N -0.181 121.069 121.223 0.045 0.000 2.093 90 L HA 0.153 4.492 4.340 -0.003 0.000 0.208 90 L C 1.382 178.265 176.870 0.022 0.000 1.085 90 L CA 0.585 55.432 54.840 0.011 0.000 0.755 90 L CB -1.190 40.790 42.059 -0.133 0.000 0.904 90 L HN 0.572 nan 8.230 nan 0.000 0.435 91 G N -0.825 107.982 108.800 0.011 0.000 2.756 91 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.678 91 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.678 91 G C -0.152 174.750 174.900 0.003 0.000 1.349 91 G CA -0.667 44.441 45.100 0.013 0.000 0.847 91 G HN 0.499 nan 8.290 nan 0.000 0.548 92 A N -0.228 122.595 122.820 0.005 0.000 2.565 92 A HA 0.510 4.828 4.320 -0.003 0.000 0.237 92 A C 1.826 179.415 177.584 0.008 0.000 1.053 92 A CA 1.660 53.700 52.037 0.005 0.000 0.755 92 A CB -0.045 18.956 19.000 0.002 0.000 0.980 92 A HN 1.764 nan 8.150 nan 0.000 0.506 93 T N 1.471 116.033 114.554 0.014 0.000 2.759 93 T HA -0.124 4.225 4.350 -0.003 0.000 0.269 93 T C 1.147 175.854 174.700 0.011 0.000 1.042 93 T CA 1.744 63.860 62.100 0.027 0.000 1.140 93 T CB -0.297 68.597 68.868 0.044 0.000 0.864 93 T HN 0.735 nan 8.240 nan 0.000 0.455 94 N N 1.697 120.395 118.700 -0.003 0.000 2.408 94 N HA 0.128 4.867 4.740 -0.003 0.000 0.257 94 N C -2.232 173.269 175.510 -0.015 0.000 1.064 94 N CA -2.263 50.776 53.050 -0.019 0.000 0.952 94 N CB 1.664 40.136 38.487 -0.025 0.000 1.093 94 N HN -0.040 nan 8.380 nan 0.000 0.490 95 P HA -0.100 nan 4.420 nan 0.000 0.218 95 P C 0.680 177.967 177.300 -0.022 0.000 1.146 95 P CA 1.135 64.224 63.100 -0.018 0.000 0.813 95 P CB 0.198 31.885 31.700 -0.023 0.000 0.778 96 A N -0.638 122.168 122.820 -0.024 0.000 2.070 96 A HA -0.159 4.160 4.320 -0.003 0.000 0.220 96 A C 1.858 179.432 177.584 -0.018 0.000 1.159 96 A CA 1.555 53.578 52.037 -0.023 0.000 0.656 96 A CB -0.841 18.144 19.000 -0.025 0.000 0.800 96 A HN 0.168 nan 8.150 nan 0.000 0.453 97 N N -0.622 118.069 118.700 -0.015 0.000 2.220 97 N HA 0.228 4.966 4.740 -0.003 0.000 0.195 97 N C 0.375 175.880 175.510 -0.008 0.000 1.123 97 N CA 0.646 53.690 53.050 -0.010 0.000 0.874 97 N CB 0.112 38.595 38.487 -0.008 0.000 0.995 97 N HN 0.376 nan 8.380 nan 0.000 0.498 98 A N 1.397 124.211 122.820 -0.009 0.000 2.450 98 A HA 0.323 4.641 4.320 -0.003 0.000 0.255 98 A C 0.482 178.060 177.584 -0.009 0.000 1.096 98 A CA -0.242 51.791 52.037 -0.006 0.000 0.778 98 A CB 0.055 19.052 19.000 -0.006 0.000 1.031 98 A HN 0.209 nan 8.150 nan 0.000 0.494 99 L N 1.950 123.171 121.223 -0.004 0.000 2.426 99 L HA 0.304 4.643 4.340 -0.003 0.000 0.271 99 L C 1.226 178.089 176.870 -0.012 0.000 1.169 99 L CA -0.359 54.477 54.840 -0.005 0.000 0.836 99 L CB 0.482 42.543 42.059 0.003 0.000 1.112 99 L HN 0.860 nan 8.230 nan 0.000 0.465 100 A N 2.246 125.056 122.820 -0.017 0.000 2.561 100 A HA 0.363 4.682 4.320 -0.003 0.000 0.234 100 A C 1.272 178.842 177.584 -0.024 0.000 1.055 100 A CA 0.694 52.714 52.037 -0.028 0.000 0.756 100 A CB -0.210 18.774 19.000 -0.026 0.000 0.986 100 A HN 1.155 nan 8.150 nan 0.000 0.505 101 G N 1.117 109.893 108.800 -0.041 0.000 2.241 101 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.244 101 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.244 101 G C 0.689 175.582 174.900 -0.011 0.000 0.998 101 G CA 1.104 46.186 45.100 -0.030 0.000 0.621 101 G HN 2.119 nan 8.290 nan 0.000 0.519 102 T N -0.618 113.933 114.554 -0.005 0.000 2.828 102 T HA 0.647 4.996 4.350 -0.003 0.000 0.290 102 T C 1.811 176.527 174.700 0.025 0.000 1.019 102 T CA -0.020 62.096 62.100 0.027 0.000 1.031 102 T CB 1.280 70.165 68.868 0.027 0.000 1.001 102 T HN 0.261 nan 8.240 nan 0.000 0.531 103 L N -0.168 121.108 121.223 0.088 0.000 2.083 103 L HA -0.055 4.283 4.340 -0.003 0.000 0.209 103 L C 3.109 180.055 176.870 0.127 0.000 1.083 103 L CA 1.205 56.142 54.840 0.161 0.000 0.752 103 L CB -0.487 41.697 42.059 0.209 0.000 0.899 103 L HN 0.596 nan 8.230 nan 0.000 0.433 104 R N 0.102 120.645 120.500 0.072 0.000 2.090 104 R HA -0.039 4.299 4.340 -0.003 0.000 0.228 104 R C 2.407 178.708 176.300 0.002 0.000 1.110 104 R CA 1.371 57.502 56.100 0.052 0.000 0.973 104 R CB -0.736 29.584 30.300 0.034 0.000 0.869 104 R HN 0.320 nan 8.270 nan 0.000 0.440 105 A N 0.789 123.593 122.820 -0.026 0.000 1.933 105 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 105 A C 1.339 178.847 177.584 -0.127 0.000 1.175 105 A CA 1.929 53.929 52.037 -0.060 0.000 0.628 105 A CB -0.361 18.607 19.000 -0.054 0.000 0.814 105 A HN 0.186 nan 8.150 nan 0.000 0.444 106 D N -1.924 118.343 120.400 -0.223 0.000 2.162 106 D HA -0.018 4.621 4.640 -0.003 0.000 0.203 106 D C 0.751 176.668 176.300 -0.638 0.000 0.967 106 D CA 1.191 54.888 54.000 -0.506 0.000 0.840 106 D CB -0.156 40.158 40.800 -0.809 0.000 0.972 106 D HN 0.611 nan 8.370 nan 0.000 0.482 107 Y N -0.010 120.285 120.300 -0.009 0.000 2.500 107 Y HA 0.501 5.049 4.550 -0.003 0.000 0.246 107 Y C 0.512 176.410 175.900 -0.003 0.000 1.146 107 Y CA -0.753 57.341 58.100 -0.010 0.000 1.230 107 Y CB 0.109 38.560 38.460 -0.015 0.000 1.214 107 Y HN -0.194 nan 8.280 nan 0.000 0.526 108 A N 0.384 123.253 122.820 0.083 0.000 2.363 108 A HA 0.313 4.632 4.320 -0.003 0.000 0.270 108 A C 0.523 178.115 177.584 0.012 0.000 1.121 108 A CA -0.206 51.861 52.037 0.050 0.000 0.800 108 A CB 0.352 19.366 19.000 0.023 0.000 1.052 108 A HN 0.288 nan 8.150 nan 0.000 0.493 109 D N 0.063 120.460 120.400 -0.005 0.000 2.392 109 D HA 0.139 4.778 4.640 -0.003 0.000 0.206 109 D C 0.441 176.704 176.300 -0.063 0.000 1.046 109 D CA 1.462 55.444 54.000 -0.030 0.000 0.865 109 D CB 0.388 41.171 40.800 -0.029 0.000 0.969 109 D HN 0.704 nan 8.370 nan 0.000 0.509 110 S N -1.477 114.175 115.700 -0.081 0.000 2.663 110 S HA 0.144 4.612 4.470 -0.003 0.000 0.264 110 S C 0.375 174.912 174.600 -0.106 0.000 1.112 110 S CA -0.762 57.378 58.200 -0.099 0.000 0.823 110 S CB 0.739 63.858 63.200 -0.135 0.000 1.111 110 S HN -0.052 nan 8.310 nan 0.000 0.476 111 L N 0.789 121.948 121.223 -0.106 0.000 2.017 111 L HA -0.089 4.250 4.340 -0.003 0.000 0.208 111 L C 2.558 179.350 176.870 -0.130 0.000 1.073 111 L CA 2.408 57.188 54.840 -0.100 0.000 0.745 111 L CB -0.882 41.112 42.059 -0.108 0.000 0.894 111 L HN 0.996 nan 8.230 nan 0.000 0.432 112 T N -0.622 113.812 114.554 -0.200 0.000 2.708 112 T HA -0.176 4.172 4.350 -0.003 0.000 0.266 112 T C 0.762 175.216 174.700 -0.411 0.000 1.037 112 T CA 1.132 63.066 62.100 -0.276 0.000 1.146 112 T CB -0.172 68.482 68.868 -0.356 0.000 0.865 112 T HN 0.384 nan 8.240 nan 0.000 0.435 113 E N 2.475 122.373 120.200 -0.503 0.000 2.280 113 E HA 0.094 4.443 4.350 -0.003 0.000 0.279 113 E C 0.229 176.776 176.600 -0.088 0.000 1.325 113 E CA -0.349 55.773 56.400 -0.464 0.000 1.486 113 E CB -0.029 29.338 29.700 -0.554 0.000 1.466 113 E HN 0.456 nan 8.360 nan 0.000 0.473 114 N N 0.573 119.278 118.700 0.009 0.000 2.370 114 N HA -0.004 4.735 4.740 -0.003 0.000 0.198 114 N C 1.225 176.804 175.510 0.116 0.000 1.156 114 N CA 0.616 53.698 53.050 0.053 0.000 0.839 114 N CB 0.523 39.039 38.487 0.047 0.000 0.989 114 N HN 0.408 nan 8.380 nan 0.000 0.468 115 G N -0.343 108.552 108.800 0.160 0.000 2.458 115 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.237 115 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.237 115 G C 0.200 175.184 174.900 0.140 0.000 1.113 115 G CA 0.976 46.169 45.100 0.156 0.000 0.655 115 G HN 0.955 nan 8.290 nan 0.000 0.513 116 T N -2.926 111.723 114.554 0.158 0.000 2.883 116 T HA 0.629 4.978 4.350 -0.003 0.000 0.301 116 T C -1.050 173.776 174.700 0.209 0.000 1.158 116 T CA 0.175 62.374 62.100 0.166 0.000 1.007 116 T CB 2.670 71.632 68.868 0.157 0.000 1.186 116 T HN 1.249 nan 8.240 nan 0.000 0.499 117 H N -0.610 118.535 119.070 0.125 0.000 2.690 117 H HA 0.770 5.324 4.556 -0.002 0.000 0.368 117 H C -0.396 174.997 175.328 0.109 0.000 1.150 117 H CA -0.076 56.062 56.048 0.149 0.000 1.174 117 H CB 1.863 31.776 29.762 0.252 0.000 1.684 117 H HN 1.161 nan 8.280 nan 0.000 0.538 118 G N 1.704 109.967 108.800 -0.895 0.000 2.682 118 G HA2 0.412 4.370 3.960 -0.003 0.000 0.300 118 G HA3 0.412 4.370 3.960 -0.003 0.000 0.300 118 G C -1.116 173.414 174.900 -0.617 0.000 1.391 118 G CA -0.823 43.904 45.100 -0.622 0.000 0.990 118 G HN 0.683 nan 8.290 nan 0.000 0.501 119 S N 0.377 116.012 115.700 -0.109 0.000 2.558 119 S HA 0.105 4.573 4.470 -0.003 0.000 0.288 119 S C 1.102 175.737 174.600 0.059 0.000 1.318 119 S CA 0.416 58.688 58.200 0.120 0.000 1.056 119 S CB 1.140 64.474 63.200 0.223 0.000 0.853 119 S HN 0.813 nan 8.310 nan 0.000 0.505 120 D N 0.102 120.565 120.400 0.104 0.000 2.349 120 D HA 0.060 4.698 4.640 -0.003 0.000 0.215 120 D C 0.570 176.910 176.300 0.067 0.000 1.016 120 D CA 0.163 54.207 54.000 0.073 0.000 0.870 120 D CB 0.021 40.876 40.800 0.091 0.000 0.917 120 D HN 0.416 nan 8.370 nan 0.000 0.524 121 S N -2.061 113.685 115.700 0.077 0.000 2.643 121 S HA 0.334 4.802 4.470 -0.003 0.000 0.270 121 S C 0.586 175.226 174.600 0.068 0.000 1.166 121 S CA -0.440 57.798 58.200 0.063 0.000 0.815 121 S CB 1.253 64.484 63.200 0.052 0.000 1.139 121 S HN -0.196 nan 8.310 nan 0.000 0.472 122 V N 1.550 121.497 119.914 0.055 0.000 2.343 122 V HA -0.138 3.981 4.120 -0.003 0.000 0.247 122 V C 2.468 178.592 176.094 0.050 0.000 1.051 122 V CA 2.610 64.941 62.300 0.052 0.000 1.036 122 V CB -1.309 30.538 31.823 0.040 0.000 0.654 122 V HN 0.916 nan 8.190 nan 0.000 0.451 123 E N 1.022 121.248 120.200 0.043 0.000 2.051 123 E HA -0.176 4.173 4.350 -0.003 0.000 0.192 123 E C 2.376 179.000 176.600 0.041 0.000 0.991 123 E CA 1.678 58.100 56.400 0.035 0.000 0.799 123 E CB -0.523 29.192 29.700 0.026 0.000 0.748 123 E HN 0.739 nan 8.360 nan 0.000 0.449 124 S N 0.615 116.347 115.700 0.053 0.000 2.406 124 S HA 0.013 4.481 4.470 -0.003 0.000 0.228 124 S C 2.213 176.870 174.600 0.094 0.000 1.020 124 S CA 0.671 58.907 58.200 0.060 0.000 0.965 124 S CB -0.291 62.957 63.200 0.080 0.000 0.798 124 S HN 0.285 nan 8.310 nan 0.000 0.488 125 A N 2.350 125.237 122.820 0.113 0.000 1.902 125 A HA 0.231 4.550 4.320 -0.003 0.000 0.217 125 A C 2.573 180.221 177.584 0.107 0.000 1.181 125 A CA 1.871 53.995 52.037 0.145 0.000 0.623 125 A CB -1.562 17.512 19.000 0.124 0.000 0.818 125 A HN 0.875 nan 8.150 nan 0.000 0.443 126 A N -0.317 122.547 122.820 0.073 0.000 1.883 126 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 126 A C 2.283 179.900 177.584 0.054 0.000 1.186 126 A CA 1.868 53.940 52.037 0.058 0.000 0.624 126 A CB -0.531 18.494 19.000 0.042 0.000 0.822 126 A HN 0.575 nan 8.150 nan 0.000 0.444 127 R N -0.126 120.399 120.500 0.041 0.000 2.081 127 R HA -0.152 4.186 4.340 -0.003 0.000 0.235 127 R C 1.989 178.313 176.300 0.040 0.000 1.131 127 R CA 1.784 57.902 56.100 0.030 0.000 0.960 127 R CB -0.279 30.020 30.300 -0.002 0.000 0.856 127 R HN 0.694 nan 8.270 nan 0.000 0.436 128 E N 0.240 120.445 120.200 0.007 0.000 2.072 128 E HA -0.159 4.190 4.350 -0.003 0.000 0.191 128 E C 2.105 178.539 176.600 -0.277 0.000 0.985 128 E CA 1.331 57.666 56.400 -0.109 0.000 0.801 128 E CB -0.081 29.545 29.700 -0.123 0.000 0.750 128 E HN 0.401 nan 8.360 nan 0.000 0.452 129 I N 1.353 121.886 120.570 -0.063 0.000 2.179 129 I HA -0.267 3.901 4.170 -0.003 0.000 0.242 129 I C 2.576 178.856 176.117 0.273 0.000 1.088 129 I CA 0.998 62.414 61.300 0.193 0.000 1.357 129 I CB -0.312 37.799 38.000 0.185 0.000 1.051 129 I HN 0.076 nan 8.210 nan 0.000 0.409 130 A N -0.085 122.827 122.820 0.155 0.000 1.972 130 A HA -0.288 4.030 4.320 -0.003 0.000 0.219 130 A C 2.274 179.907 177.584 0.081 0.000 1.169 130 A CA 1.440 53.548 52.037 0.120 0.000 0.635 130 A CB -1.059 17.980 19.000 0.065 0.000 0.810 130 A HN 0.539 nan 8.150 nan 0.000 0.446 131 Y N -1.229 119.036 120.300 -0.058 0.000 2.207 131 Y HA -0.219 4.330 4.550 -0.002 0.000 0.287 131 Y C 1.715 177.390 175.900 -0.376 0.000 1.156 131 Y CA 2.313 60.276 58.100 -0.227 0.000 1.182 131 Y CB -0.145 38.155 38.460 -0.267 0.000 0.979 131 Y HN 0.319 nan 8.280 nan 0.000 0.521 132 F N -2.822 117.187 119.950 0.098 0.000 2.602 132 F HA 0.207 4.733 4.527 -0.002 0.000 0.284 132 F C -0.058 175.572 175.800 -0.283 0.000 1.111 132 F CA -0.278 57.663 58.000 -0.098 0.000 1.405 132 F CB 0.105 39.022 39.000 -0.140 0.000 1.121 132 F HN -0.292 nan 8.300 nan 0.000 0.603 133 F N 0.756 120.848 119.950 0.238 0.000 2.388 133 F HA 0.537 5.064 4.527 -0.001 0.000 0.358 133 F C 0.791 176.636 175.800 0.075 0.000 1.122 133 F CA -1.276 56.816 58.000 0.153 0.000 1.056 133 F CB 0.661 39.757 39.000 0.160 0.000 1.155 133 F HN -0.172 nan 8.300 nan 0.000 0.461 134 G N 2.164 111.068 108.800 0.173 0.000 2.444 134 G HA2 0.374 4.332 3.960 -0.003 0.000 0.268 134 G HA3 0.374 4.332 3.960 -0.003 0.000 0.268 134 G C -0.718 174.253 174.900 0.118 0.000 1.203 134 G CA -0.812 44.347 45.100 0.099 0.000 0.835 134 G HN 0.666 nan 8.290 nan 0.000 0.543 135 E N 0.348 120.595 120.200 0.078 0.000 3.025 135 E HA 0.277 4.625 4.350 -0.003 0.000 0.248 135 E C 1.250 177.891 176.600 0.068 0.000 0.938 135 E CA 0.931 57.371 56.400 0.066 0.000 0.958 135 E CB -0.216 29.508 29.700 0.040 0.000 0.898 135 E HN 1.216 nan 8.360 nan 0.000 0.537 136 G N 2.579 111.422 108.800 0.073 0.000 2.238 136 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.217 136 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.217 136 G C 0.801 175.758 174.900 0.094 0.000 0.996 136 G CA 0.091 45.230 45.100 0.066 0.000 0.632 136 G HN 0.531 nan 8.290 nan 0.000 0.503 137 E N -0.169 120.126 120.200 0.158 0.000 2.482 137 E HA 0.214 4.563 4.350 -0.003 0.000 0.196 137 E C 0.471 177.186 176.600 0.190 0.000 1.047 137 E CA 0.406 56.953 56.400 0.244 0.000 0.869 137 E CB 0.295 30.254 29.700 0.432 0.000 0.836 137 E HN 0.364 nan 8.360 nan 0.000 0.520 138 V N 1.316 121.274 119.914 0.072 0.000 2.394 138 V HA 0.110 4.229 4.120 -0.003 0.000 0.282 138 V C -0.185 175.898 176.094 -0.018 0.000 1.031 138 V CA -0.667 61.601 62.300 -0.054 0.000 0.881 138 V CB 1.295 33.060 31.823 -0.096 0.000 0.982 138 V HN 0.162 nan 8.190 nan 0.000 0.451 139 C N 7.770 127.052 119.300 -0.030 0.000 2.264 139 C HA 0.470 4.928 4.460 -0.003 0.000 0.322 139 C C -1.708 173.265 174.990 -0.028 0.000 1.210 139 C CA -1.401 57.608 59.018 -0.014 0.000 1.539 139 C CB 0.198 27.938 27.740 -0.001 0.000 2.167 139 C HN 0.685 nan 8.230 nan 0.000 0.463 140 P HA 0.144 nan 4.420 nan 0.000 0.272 140 P C -0.414 176.874 177.300 -0.020 0.000 1.223 140 P CA -0.060 63.026 63.100 -0.024 0.000 0.784 140 P CB 0.673 32.362 31.700 -0.017 0.000 0.923 141 R N 1.291 121.778 120.500 -0.022 0.000 2.389 141 R HA 0.215 4.553 4.340 -0.003 0.000 0.295 141 R C 1.123 177.416 176.300 -0.012 0.000 1.075 141 R CA 0.272 56.361 56.100 -0.018 0.000 1.005 141 R CB -0.355 29.933 30.300 -0.020 0.000 0.987 141 R HN 0.587 nan 8.270 nan 0.000 0.452 142 T N -0.925 113.624 114.554 -0.008 0.000 3.091 142 T HA 0.274 4.622 4.350 -0.003 0.000 0.277 142 T C 0.671 175.368 174.700 -0.004 0.000 0.996 142 T CA -0.372 61.725 62.100 -0.005 0.000 0.897 142 T CB 0.652 69.519 68.868 -0.003 0.000 1.109 142 T HN 0.510 nan 8.240 nan 0.000 0.534 143 R N 0.000 120.497 120.500 -0.005 0.000 2.786 143 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 143 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 143 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535