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 1epb_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVVKDFDISK FLGFWYEIAF ASKMGTPGLA HKEEKMGAMV VELKENLLAL DATA SEQUENCE TTTYYSEDHc VLEKVTATEG DGPAKFQVTR LSGKKEVVVE ATDYLTYAII DATA SEQUENCE DITSLVAGAV HRTMKLYSRS LDDNGEALYN FRKITSDHGF SETDLYILKH DATA SEQUENCE DLTcVKVLQS AAES 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.056 0.000 1.274 1 A CA 0.000 51.982 52.037 -0.091 0.000 0.836 1 A CB 0.000 18.918 19.000 -0.137 0.000 0.831 2 V N 0.112 119.987 119.914 -0.064 0.000 2.341 2 V HA 0.090 4.208 4.120 -0.004 0.000 0.240 2 V C 1.244 177.338 176.094 -0.000 0.000 1.035 2 V CA 1.631 63.919 62.300 -0.019 0.000 1.033 2 V CB 0.094 31.912 31.823 -0.008 0.000 0.678 2 V HN 1.386 nan 8.190 nan 0.000 0.464 3 V N -0.331 119.575 119.914 -0.013 0.000 2.614 3 V HA 0.327 4.445 4.120 -0.004 0.000 0.291 3 V C 0.400 176.551 176.094 0.094 0.000 1.049 3 V CA -0.162 62.180 62.300 0.071 0.000 1.038 3 V CB 0.801 32.687 31.823 0.105 0.000 0.980 3 V HN 0.410 nan 8.190 nan 0.000 0.481 4 K N 2.180 122.662 120.400 0.136 0.000 2.455 4 K HA 0.248 4.565 4.320 -0.004 0.000 0.206 4 K C -0.123 176.575 176.600 0.163 0.000 1.027 4 K CA 0.380 56.738 56.287 0.119 0.000 1.113 4 K CB 0.238 32.781 32.500 0.071 0.000 0.850 4 K HN 0.992 nan 8.250 nan 0.000 0.503 5 D N -0.167 120.389 120.400 0.260 0.000 2.837 5 D HA -0.004 4.634 4.640 -0.004 0.000 0.340 5 D C -0.474 176.034 176.300 0.346 0.000 1.451 5 D CA -0.534 53.600 54.000 0.223 0.000 0.798 5 D CB -0.668 40.202 40.800 0.117 0.000 1.169 5 D HN -0.066 nan 8.370 nan 0.000 0.449 6 F N 1.689 121.791 119.950 0.253 0.000 2.429 6 F HA 0.373 4.898 4.527 -0.004 0.000 0.348 6 F C -0.009 175.963 175.800 0.286 0.000 1.109 6 F CA 0.084 58.283 58.000 0.332 0.000 1.232 6 F CB 0.968 40.050 39.000 0.137 0.000 1.157 6 F HN -0.135 nan 8.300 nan 0.000 0.564 7 D N 5.670 125.992 120.400 -0.129 0.000 2.788 7 D HA 0.118 4.756 4.640 -0.004 0.000 0.247 7 D C 0.605 176.826 176.300 -0.132 0.000 1.236 7 D CA -0.380 53.611 54.000 -0.016 0.000 0.898 7 D CB 1.718 42.543 40.800 0.042 0.000 1.401 7 D HN 0.578 nan 8.370 nan 0.000 0.549 8 I N 2.829 123.436 120.570 0.061 0.000 2.423 8 I HA -0.214 3.954 4.170 -0.004 0.000 0.254 8 I C 1.949 178.178 176.117 0.187 0.000 1.151 8 I CA 1.426 62.842 61.300 0.193 0.000 1.421 8 I CB -0.191 37.992 38.000 0.305 0.000 1.079 8 I HN 0.326 nan 8.210 nan 0.000 0.431 9 S N 0.227 115.991 115.700 0.106 0.000 2.407 9 S HA -0.276 4.192 4.470 -0.004 0.000 0.235 9 S C 1.887 176.493 174.600 0.010 0.000 1.036 9 S CA 1.543 59.778 58.200 0.057 0.000 1.013 9 S CB -0.332 62.885 63.200 0.029 0.000 0.820 9 S HN 0.410 nan 8.310 nan 0.000 0.476 10 K N -0.221 120.156 120.400 -0.039 0.000 2.432 10 K HA 0.178 4.495 4.320 -0.004 0.000 0.196 10 K C 0.416 176.736 176.600 -0.468 0.000 1.038 10 K CA 0.573 56.682 56.287 -0.296 0.000 0.986 10 K CB 0.052 32.251 32.500 -0.503 0.000 0.782 10 K HN 0.367 nan 8.250 nan 0.000 0.485 11 F N -0.386 119.623 119.950 0.099 0.000 2.724 11 F HA 0.273 4.797 4.527 -0.004 0.000 0.310 11 F C 0.084 176.106 175.800 0.371 0.000 1.107 11 F CA -0.631 57.566 58.000 0.329 0.000 1.218 11 F CB 0.307 39.394 39.000 0.145 0.000 1.042 11 F HN -0.227 nan 8.300 nan 0.000 0.540 12 L N 0.096 121.483 121.223 0.274 0.000 2.464 12 L HA 0.605 4.943 4.340 -0.004 0.000 0.264 12 L C 1.130 178.089 176.870 0.148 0.000 1.199 12 L CA 0.544 55.503 54.840 0.197 0.000 0.818 12 L CB 0.199 42.319 42.059 0.102 0.000 1.102 12 L HN 0.387 nan 8.230 nan 0.000 0.473 13 G N 1.067 109.941 108.800 0.124 0.000 2.418 13 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.206 13 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.206 13 G C -1.206 173.746 174.900 0.087 0.000 1.202 13 G CA -0.523 44.616 45.100 0.064 0.000 1.061 13 G HN 0.445 nan 8.290 nan 0.000 0.563 14 F N 0.768 120.608 119.950 -0.183 0.000 2.404 14 F HA 0.764 5.289 4.527 -0.004 0.000 0.339 14 F C -0.526 175.071 175.800 -0.338 0.000 1.105 14 F CA -0.650 57.240 58.000 -0.183 0.000 1.087 14 F CB 1.173 40.042 39.000 -0.217 0.000 1.143 14 F HN 0.499 nan 8.300 nan 0.000 0.491 15 W N 5.205 126.051 121.300 -0.756 0.000 3.129 15 W HA 0.439 5.097 4.660 -0.004 0.000 0.333 15 W C -1.664 174.552 176.519 -0.505 0.000 1.141 15 W CA -0.752 56.389 57.345 -0.339 0.000 1.224 15 W CB 0.977 30.420 29.460 -0.029 0.000 1.393 15 W HN 0.290 nan 8.180 nan 0.000 0.499 16 Y N 0.951 121.346 120.300 0.158 0.000 2.301 16 Y HA 0.251 4.799 4.550 -0.003 0.000 0.325 16 Y C 0.648 176.532 175.900 -0.026 0.000 1.203 16 Y CA -0.806 57.336 58.100 0.069 0.000 1.255 16 Y CB 0.965 39.467 38.460 0.070 0.000 1.232 16 Y HN 0.305 nan 8.280 nan 0.000 0.501 17 E N 3.329 123.501 120.200 -0.047 0.000 2.044 17 E HA 0.165 4.513 4.350 -0.004 0.000 0.282 17 E C 0.088 176.566 176.600 -0.202 0.000 1.031 17 E CA -0.166 55.960 56.400 -0.455 0.000 0.824 17 E CB 0.428 29.902 29.700 -0.378 0.000 1.076 17 E HN 0.651 nan 8.360 nan 0.000 0.395 18 I N 2.602 123.028 120.570 -0.240 0.000 2.703 18 I HA 0.133 4.300 4.170 -0.004 0.000 0.259 18 I C 0.890 176.918 176.117 -0.148 0.000 1.151 18 I CA 0.728 61.938 61.300 -0.150 0.000 1.470 18 I CB -0.599 37.324 38.000 -0.129 0.000 1.112 18 I HN 0.426 nan 8.210 nan 0.000 0.437 19 A N 0.505 123.179 122.820 -0.244 0.000 2.601 19 A HA 0.671 4.989 4.320 -0.004 0.000 0.291 19 A C -1.478 176.046 177.584 -0.100 0.000 1.075 19 A CA -0.462 51.456 52.037 -0.198 0.000 0.671 19 A CB 1.264 20.081 19.000 -0.306 0.000 1.277 19 A HN 0.120 nan 8.150 nan 0.000 0.417 20 F N -1.742 118.220 119.950 0.021 0.000 2.668 20 F HA 0.903 5.428 4.527 -0.003 0.000 0.309 20 F C -0.357 175.610 175.800 0.280 0.000 1.117 20 F CA -0.791 57.292 58.000 0.139 0.000 0.951 20 F CB 1.439 40.459 39.000 0.034 0.000 1.323 20 F HN 1.150 nan 8.300 nan 0.000 0.451 21 A N 1.622 124.610 122.820 0.280 0.000 2.343 21 A HA 0.809 5.127 4.320 -0.004 0.000 0.316 21 A C -0.951 176.694 177.584 0.102 0.000 1.104 21 A CA -0.538 51.446 52.037 -0.088 0.000 0.768 21 A CB 1.382 19.776 19.000 -1.009 0.000 1.213 21 A HN 1.051 nan 8.150 nan 0.000 0.456 22 S N 1.366 117.320 115.700 0.423 0.000 2.541 22 S HA 0.603 5.071 4.470 -0.004 0.000 0.271 22 S C -0.606 174.375 174.600 0.635 0.000 1.133 22 S CA -0.594 57.942 58.200 0.560 0.000 0.876 22 S CB 1.213 64.690 63.200 0.462 0.000 1.105 22 S HN 0.721 nan 8.310 nan 0.000 0.470 23 K N 1.006 121.832 120.400 0.710 0.000 0.000 23 K HA 0.958 5.276 4.320 -0.004 0.000 0.000 23 K C 0.222 176.955 176.600 0.220 0.000 0.000 23 K CA -0.218 56.342 56.287 0.456 0.000 0.000 23 K CB 1.414 34.163 32.500 0.414 0.000 0.000 23 K HN 0.787 nan 8.250 nan 0.000 0.000 24 M N -1.016 nan 119.600 nan 0.000 0.000 24 M HA 0.576 5.054 4.480 -0.004 0.000 0.000 24 M C -0.950 nan 176.300 nan 0.000 0.000 24 M CA -0.218 55.148 55.300 0.110 0.000 0.000 24 M CB 0.955 nan 32.600 nan 0.000 0.000 24 M HN 0.789 nan 8.290 nan 0.000 0.000 25 G N -1.937 nan 108.800 nan 0.000 0.000 25 G HA2 1.113 5.070 3.960 -0.004 0.000 0.000 25 G HA3 1.113 5.070 3.960 -0.004 0.000 0.000 25 G C -0.403 nan 174.900 nan 0.000 0.000 25 G CA 1.194 46.312 45.100 0.030 0.000 0.000 25 G HN 3.285 nan 8.290 nan 0.000 0.000 26 T N -2.645 nan 114.554 nan 0.000 0.000 26 T HA 1.134 5.482 4.350 -0.004 0.000 0.000 26 T C -1.734 nan 174.700 nan 0.000 0.000 26 T CA 0.739 62.886 62.100 0.079 0.000 0.000 26 T CB 0.633 nan 68.868 nan 0.000 0.000 26 T HN 2.695 nan 8.240 nan 0.000 0.000 27 P HA 1.055 5.472 4.420 -0.004 0.000 0.000 27 P C -0.742 nan 177.300 nan 0.000 0.000 27 P CA 0.403 63.551 63.100 0.080 0.000 0.000 27 P CB 0.758 nan 31.700 nan 0.000 0.000 28 G N -2.910 nan 108.800 nan 0.000 0.000 28 G HA2 0.971 4.929 3.960 -0.004 0.000 0.000 28 G HA3 0.971 4.929 3.960 -0.004 0.000 0.000 28 G C -0.758 nan 174.900 nan 0.000 0.000 28 G CA 0.878 45.934 45.100 -0.073 0.000 0.000 28 G HN 2.352 nan 8.290 nan 0.000 0.000 29 L N -2.722 nan 121.223 nan 0.000 0.000 29 L HA 1.113 5.451 4.340 -0.004 0.000 0.000 29 L C -0.004 nan 176.870 nan 0.000 0.000 29 L CA 0.184 55.145 54.840 0.201 0.000 0.000 29 L CB 0.505 nan 42.059 nan 0.000 0.000 29 L HN 2.959 nan 8.230 nan 0.000 0.000 30 A N -2.225 nan 122.820 nan 0.000 0.000 30 A HA 1.306 5.624 4.320 -0.004 0.000 0.000 30 A C -0.287 nan 177.584 nan 0.000 0.000 30 A CA 1.227 53.456 52.037 0.321 0.000 0.000 30 A CB -0.213 nan 19.000 nan 0.000 0.000 30 A HN 3.752 nan 8.150 nan 0.000 0.000 31 H N -2.605 nan 119.070 nan 0.000 0.000 31 H HA 1.115 5.669 4.556 -0.004 0.000 0.000 31 H C -0.414 nan 175.328 nan 0.000 0.000 31 H CA 0.749 56.927 56.048 0.216 0.000 0.000 31 H CB -0.446 nan 29.762 nan 0.000 0.000 31 H HN 2.749 nan 8.280 nan 0.000 0.000 32 K N -0.320 nan 120.400 nan 0.000 0.000 32 K HA 0.774 5.092 4.320 -0.004 0.000 0.000 32 K C -1.365 nan 176.600 nan 0.000 0.000 32 K CA 0.215 56.619 56.287 0.194 0.000 0.000 32 K CB 0.874 nan 32.500 nan 0.000 0.000 32 K HN 2.037 nan 8.250 nan 0.000 0.000 33 E N 0.570 120.792 120.200 0.036 0.000 0.000 33 E HA 0.281 4.628 4.350 -0.004 0.000 0.000 33 E C -1.662 174.698 176.600 -0.401 0.000 0.000 33 E CA -0.300 55.990 56.400 -0.183 0.000 0.000 33 E CB 1.435 31.010 29.700 -0.209 0.000 0.000 33 E HN 0.672 nan 8.360 nan 0.000 0.000 34 E N 3.183 123.269 120.200 -0.190 0.000 2.229 34 E HA 0.359 4.707 4.350 -0.004 0.000 0.283 34 E C -0.820 175.676 176.600 -0.173 0.000 1.030 34 E CA -0.392 55.922 56.400 -0.143 0.000 0.836 34 E CB 0.691 30.389 29.700 -0.004 0.000 1.068 34 E HN 0.273 nan 8.360 nan 0.000 0.401 35 K N 4.128 124.413 120.400 -0.192 0.000 2.426 35 K HA 0.237 4.555 4.320 -0.004 0.000 0.254 35 K C -0.471 176.133 176.600 0.006 0.000 0.936 35 K CA -1.116 55.105 56.287 -0.111 0.000 0.801 35 K CB 1.686 34.099 32.500 -0.146 0.000 1.139 35 K HN 0.442 nan 8.250 nan 0.000 0.424 36 M N 2.196 121.810 119.600 0.022 0.000 2.261 36 M HA 0.042 4.520 4.480 -0.004 0.000 0.350 36 M C 0.071 176.431 176.300 0.100 0.000 1.343 36 M CA 0.628 55.957 55.300 0.048 0.000 1.003 36 M CB 0.343 32.953 32.600 0.018 0.000 1.848 36 M HN 0.737 nan 8.290 nan 0.000 0.456 37 G N 3.327 112.189 108.800 0.103 0.000 2.462 37 G HA2 0.860 4.818 3.960 -0.004 0.000 0.319 37 G HA3 0.860 4.818 3.960 -0.004 0.000 0.319 37 G C -1.516 173.449 174.900 0.108 0.000 1.171 37 G CA -0.268 44.902 45.100 0.116 0.000 0.920 37 G HN 1.188 nan 8.290 nan 0.000 0.499 38 A N -0.035 122.837 122.820 0.086 0.000 2.586 38 A HA 0.799 5.117 4.320 -0.004 0.000 0.290 38 A C -1.035 176.520 177.584 -0.049 0.000 1.086 38 A CA -0.541 51.474 52.037 -0.038 0.000 0.665 38 A CB 1.671 20.555 19.000 -0.194 0.000 1.279 38 A HN 1.302 nan 8.150 nan 0.000 0.423 39 M N 0.678 120.147 119.600 -0.217 0.000 2.484 39 M HA 0.689 5.167 4.480 -0.004 0.000 0.289 39 M C -2.134 174.019 176.300 -0.245 0.000 1.206 39 M CA -0.534 54.666 55.300 -0.165 0.000 0.892 39 M CB 2.239 34.761 32.600 -0.130 0.000 1.712 39 M HN 0.555 nan 8.290 nan 0.000 0.462 40 V N 4.101 123.963 119.914 -0.086 0.000 2.417 40 V HA 0.572 4.689 4.120 -0.004 0.000 0.291 40 V C -0.899 175.204 176.094 0.015 0.000 1.024 40 V CA -0.678 61.631 62.300 0.014 0.000 0.861 40 V CB 1.808 33.676 31.823 0.075 0.000 0.985 40 V HN 0.689 nan 8.190 nan 0.000 0.436 41 V N 4.966 124.919 119.914 0.065 0.000 2.370 41 V HA 0.494 4.612 4.120 -0.004 0.000 0.283 41 V C -0.080 176.042 176.094 0.047 0.000 1.023 41 V CA -0.557 61.761 62.300 0.030 0.000 0.857 41 V CB 1.437 33.295 31.823 0.060 0.000 0.985 41 V HN 0.891 nan 8.190 nan 0.000 0.443 42 E N 3.177 123.388 120.200 0.017 0.000 2.238 42 E HA 0.515 4.863 4.350 -0.004 0.000 0.267 42 E C -1.416 175.197 176.600 0.022 0.000 0.887 42 E CA -1.042 55.374 56.400 0.026 0.000 0.769 42 E CB 2.807 32.519 29.700 0.021 0.000 1.187 42 E HN 0.444 nan 8.360 nan 0.000 0.416 43 L N 3.871 125.115 121.223 0.034 0.000 2.264 43 L HA 0.260 4.597 4.340 -0.004 0.000 0.287 43 L C 0.420 177.311 176.870 0.035 0.000 1.039 43 L CA 0.328 55.193 54.840 0.041 0.000 0.829 43 L CB 0.404 42.496 42.059 0.054 0.000 1.211 43 L HN 0.488 nan 8.230 nan 0.000 0.427 44 K N 3.075 123.494 120.400 0.032 0.000 2.103 44 K HA 0.202 4.520 4.320 -0.004 0.000 0.215 44 K C -0.584 176.034 176.600 0.031 0.000 1.027 44 K CA 0.711 57.014 56.287 0.027 0.000 0.953 44 K CB 0.263 32.777 32.500 0.023 0.000 0.904 44 K HN 0.750 nan 8.250 nan 0.000 0.454 45 E N 0.187 120.407 120.200 0.033 0.000 2.506 45 E HA 0.196 4.544 4.350 -0.004 0.000 0.308 45 E C -0.985 175.638 176.600 0.038 0.000 0.931 45 E CA -0.607 55.814 56.400 0.036 0.000 0.800 45 E CB 0.949 30.666 29.700 0.028 0.000 1.292 45 E HN 0.310 nan 8.360 nan 0.000 0.401 46 N N 0.822 119.551 118.700 0.048 0.000 2.936 46 N HA -0.191 4.547 4.740 -0.004 0.000 0.236 46 N C -0.637 174.909 175.510 0.060 0.000 0.930 46 N CA 1.623 54.704 53.050 0.051 0.000 0.966 46 N CB -1.392 37.117 38.487 0.037 0.000 1.090 46 N HN 0.616 nan 8.380 nan 0.000 0.592 47 L N -0.186 121.072 121.223 0.058 0.000 2.409 47 L HA 0.588 4.926 4.340 -0.004 0.000 0.262 47 L C -0.727 176.172 176.870 0.048 0.000 0.992 47 L CA -0.937 53.936 54.840 0.054 0.000 0.817 47 L CB 2.018 44.098 42.059 0.035 0.000 1.350 47 L HN -0.142 nan 8.230 nan 0.000 0.411 48 L N 2.375 123.619 121.223 0.034 0.000 2.280 48 L HA 0.658 4.996 4.340 -0.004 0.000 0.287 48 L C -0.008 176.846 176.870 -0.027 0.000 1.023 48 L CA -0.134 54.697 54.840 -0.016 0.000 0.819 48 L CB 1.413 43.413 42.059 -0.099 0.000 1.212 48 L HN 0.655 nan 8.230 nan 0.000 0.420 49 A N 6.320 129.128 122.820 -0.019 0.000 2.260 49 A HA 0.772 5.090 4.320 -0.004 0.000 0.314 49 A C -0.873 176.692 177.584 -0.032 0.000 1.257 49 A CA -0.412 51.615 52.037 -0.017 0.000 0.871 49 A CB 0.131 19.131 19.000 -0.001 0.000 1.166 49 A HN 0.637 nan 8.150 nan 0.000 0.522 50 L N 1.963 123.160 121.223 -0.044 0.000 2.346 50 L HA 0.689 5.027 4.340 -0.004 0.000 0.274 50 L C -0.148 176.705 176.870 -0.029 0.000 1.007 50 L CA -0.412 54.393 54.840 -0.059 0.000 0.818 50 L CB 2.382 44.381 42.059 -0.101 0.000 1.284 50 L HN 0.587 nan 8.230 nan 0.000 0.424 51 T N 0.416 114.958 114.554 -0.020 0.000 2.879 51 T HA 0.570 4.918 4.350 -0.004 0.000 0.290 51 T C -0.405 174.294 174.700 -0.002 0.000 0.993 51 T CA -0.617 61.482 62.100 -0.002 0.000 0.975 51 T CB 1.768 70.643 68.868 0.012 0.000 0.981 51 T HN 0.572 nan 8.240 nan 0.000 0.439 52 T N 1.590 116.153 114.554 0.015 0.000 2.912 52 T HA 0.722 5.070 4.350 -0.004 0.000 0.288 52 T C -0.221 174.489 174.700 0.016 0.000 1.030 52 T CA -0.771 61.356 62.100 0.045 0.000 1.020 52 T CB 2.004 70.949 68.868 0.129 0.000 1.056 52 T HN 0.532 nan 8.240 nan 0.000 0.480 53 T N 1.724 116.298 114.554 0.033 0.000 2.863 53 T HA 0.726 5.074 4.350 -0.004 0.000 0.285 53 T C -1.766 172.958 174.700 0.040 0.000 1.009 53 T CA -0.645 61.428 62.100 -0.045 0.000 0.989 53 T CB 0.485 69.358 68.868 0.009 0.000 1.004 53 T HN 0.624 nan 8.240 nan 0.000 0.455 54 Y N 1.481 121.818 120.300 0.061 0.000 2.638 54 Y HA 0.627 5.174 4.550 -0.004 0.000 0.335 54 Y C -1.439 174.543 175.900 0.138 0.000 1.155 54 Y CA -2.001 56.147 58.100 0.079 0.000 1.046 54 Y CB 0.728 39.206 38.460 0.029 0.000 1.303 54 Y HN 0.684 nan 8.280 nan 0.000 0.460 55 Y N 1.290 121.706 120.300 0.193 0.000 2.436 55 Y HA 0.484 5.032 4.550 -0.003 0.000 0.343 55 Y C 0.120 176.135 175.900 0.191 0.000 1.008 55 Y CA 0.131 58.306 58.100 0.124 0.000 1.241 55 Y CB 1.169 39.686 38.460 0.094 0.000 1.153 55 Y HN 0.717 nan 8.280 nan 0.000 0.521 56 S N 6.037 121.726 115.700 -0.018 0.000 2.835 56 S HA 0.155 4.623 4.470 -0.004 0.000 0.194 56 S C 0.821 175.236 174.600 -0.308 0.000 1.364 56 S CA 0.209 58.372 58.200 -0.060 0.000 1.167 56 S CB -0.790 62.462 63.200 0.086 0.000 1.223 56 S HN 1.079 nan 8.310 nan 0.000 0.512 57 E N 1.151 120.865 120.200 -0.811 0.000 4.239 57 E HA -0.366 3.982 4.350 -0.004 0.000 0.202 57 E C 0.493 176.779 176.600 -0.524 0.000 1.315 57 E CA 2.583 58.388 56.400 -0.992 0.000 2.198 57 E CB -1.069 28.408 29.700 -0.372 0.000 1.906 57 E HN 0.585 nan 8.360 nan 0.000 0.275 58 D N -0.418 119.862 120.400 -0.200 0.000 2.221 58 D HA -0.056 4.582 4.640 -0.004 0.000 0.204 58 D C 0.784 177.146 176.300 0.103 0.000 0.982 58 D CA 1.556 55.541 54.000 -0.026 0.000 0.857 58 D CB -0.014 40.793 40.800 0.012 0.000 0.934 58 D HN 0.320 nan 8.370 nan 0.000 0.475 59 H N -2.455 116.551 119.070 -0.106 0.000 2.948 59 H HA 0.243 4.797 4.556 -0.003 0.000 0.315 59 H C -0.821 174.496 175.328 -0.018 0.000 1.360 59 H CA -0.877 55.151 56.048 -0.034 0.000 1.125 59 H CB 1.388 31.129 29.762 -0.036 0.000 1.844 59 H HN -0.102 nan 8.280 nan 0.000 0.529 60 c N 2.287 120.925 118.600 0.063 0.000 2.415 60 c HA 0.361 4.929 4.570 -0.004 0.000 0.369 60 c C 0.464 174.540 174.090 -0.022 0.000 1.279 60 c CA -0.700 55.650 56.329 0.034 0.000 1.886 60 c CB -0.300 42.224 42.510 0.024 0.000 2.468 60 c HN 0.247 nan 8.230 nan 0.000 0.553 61 V N 5.428 125.218 119.914 -0.205 0.000 2.472 61 V HA 0.377 4.494 4.120 -0.004 0.000 0.290 61 V C 0.135 176.032 176.094 -0.328 0.000 1.037 61 V CA -0.312 61.808 62.300 -0.300 0.000 0.908 61 V CB 1.330 32.861 31.823 -0.485 0.000 0.985 61 V HN 0.661 nan 8.190 nan 0.000 0.454 62 L N 4.467 125.587 121.223 -0.172 0.000 2.289 62 L HA 0.613 4.951 4.340 -0.004 0.000 0.285 62 L C -0.007 176.799 176.870 -0.108 0.000 1.049 62 L CA -0.173 54.596 54.840 -0.117 0.000 0.804 62 L CB 1.456 43.489 42.059 -0.044 0.000 1.195 62 L HN 0.714 nan 8.230 nan 0.000 0.428 63 E N 3.834 123.988 120.200 -0.076 0.000 2.224 63 E HA 0.317 4.665 4.350 -0.004 0.000 0.265 63 E C -1.262 175.343 176.600 0.009 0.000 0.878 63 E CA -0.763 55.629 56.400 -0.013 0.000 0.759 63 E CB 2.199 31.932 29.700 0.055 0.000 1.164 63 E HN 0.431 nan 8.360 nan 0.000 0.414 64 K N 2.824 123.228 120.400 0.006 0.000 2.123 64 K HA 0.642 4.960 4.320 -0.004 0.000 0.259 64 K C -1.530 175.074 176.600 0.007 0.000 0.960 64 K CA -0.730 55.560 56.287 0.005 0.000 0.872 64 K CB 1.801 34.302 32.500 0.002 0.000 1.079 64 K HN 0.311 nan 8.250 nan 0.000 0.440 65 V N 1.510 121.423 119.914 -0.000 0.000 3.242 65 V HA 0.448 4.566 4.120 -0.004 0.000 0.298 65 V C -1.397 174.691 176.094 -0.010 0.000 1.352 65 V CA -0.525 61.775 62.300 -0.001 0.000 1.052 65 V CB 2.671 34.495 31.823 0.002 0.000 1.101 65 V HN 1.058 nan 8.190 nan 0.000 0.446 66 T N 1.311 115.862 114.554 -0.005 0.000 2.912 66 T HA 0.947 5.294 4.350 -0.004 0.000 0.288 66 T C -0.478 174.222 174.700 -0.000 0.000 1.030 66 T CA -0.202 61.896 62.100 -0.004 0.000 1.020 66 T CB 1.887 70.759 68.868 0.007 0.000 1.056 66 T HN 1.457 nan 8.240 nan 0.000 0.480 67 A N 1.791 124.613 122.820 0.005 0.000 2.435 67 A HA 0.900 5.218 4.320 -0.004 0.000 0.304 67 A C 0.186 177.833 177.584 0.105 0.000 1.064 67 A CA -0.927 51.136 52.037 0.043 0.000 0.727 67 A CB 1.461 20.459 19.000 -0.003 0.000 1.284 67 A HN 1.229 nan 8.150 nan 0.000 0.415 68 T N -0.523 114.112 114.554 0.136 0.000 2.932 68 T HA 0.662 5.010 4.350 -0.004 0.000 0.289 68 T C -0.269 174.518 174.700 0.145 0.000 1.039 68 T CA -0.791 61.388 62.100 0.131 0.000 1.024 68 T CB 1.354 70.257 68.868 0.058 0.000 1.090 68 T HN 0.787 nan 8.240 nan 0.000 0.496 69 E N 0.357 120.586 120.200 0.049 0.000 2.383 69 E HA 0.369 4.717 4.350 -0.004 0.000 0.264 69 E C 0.053 176.561 176.600 -0.153 0.000 1.050 69 E CA -0.831 55.468 56.400 -0.168 0.000 0.896 69 E CB 0.784 30.391 29.700 -0.155 0.000 0.982 69 E HN 0.992 nan 8.360 nan 0.000 0.424 70 G N 3.076 111.733 108.800 -0.238 0.000 4.855 70 G HA2 0.139 4.096 3.960 -0.004 0.000 0.275 70 G HA3 0.139 4.096 3.960 -0.004 0.000 0.275 70 G C -0.534 174.276 174.900 -0.150 0.000 1.282 70 G CA -0.177 44.834 45.100 -0.150 0.000 0.930 70 G HN 0.844 nan 8.290 nan 0.000 0.575 71 D N 0.150 120.465 120.400 -0.142 0.000 8.931 71 D HA 0.259 4.897 4.640 -0.004 0.000 0.291 71 D C 0.275 176.499 176.300 -0.126 0.000 2.461 71 D CA 1.860 55.792 54.000 -0.113 0.000 2.244 71 D CB -0.683 40.073 40.800 -0.073 0.000 0.968 71 D HN 1.927 nan 8.370 nan 0.000 0.690 72 G N 2.322 111.055 108.800 -0.112 0.000 2.788 72 G HA2 0.016 3.973 3.960 -0.004 0.000 0.686 72 G HA3 0.016 3.973 3.960 -0.004 0.000 0.686 72 G C -2.062 172.738 174.900 -0.167 0.000 1.147 72 G CA -0.226 44.808 45.100 -0.110 0.000 0.755 72 G HN 0.556 nan 8.290 nan 0.000 0.634 73 P HA 0.026 nan 4.420 nan 0.000 0.210 73 P C 2.021 179.143 177.300 -0.297 0.000 1.189 73 P CA 2.462 65.505 63.100 -0.096 0.000 0.920 73 P CB 0.098 31.828 31.700 0.049 0.000 0.782 74 A N -0.599 121.978 122.820 -0.405 0.000 2.176 74 A HA -0.034 4.284 4.320 -0.004 0.000 0.214 74 A C 0.386 177.608 177.584 -0.602 0.000 1.327 74 A CA 0.676 52.264 52.037 -0.749 0.000 1.015 74 A CB -1.234 17.393 19.000 -0.621 0.000 0.818 74 A HN 0.188 nan 8.150 nan 0.000 0.500 75 K N -0.408 119.571 120.400 -0.701 0.000 2.345 75 K HA 0.675 4.992 4.320 -0.004 0.000 0.255 75 K C -1.598 174.487 176.600 -0.858 0.000 0.934 75 K CA -0.334 55.630 56.287 -0.539 0.000 0.801 75 K CB 1.811 34.126 32.500 -0.307 0.000 1.137 75 K HN 0.175 nan 8.250 nan 0.000 0.424 76 F N 0.687 120.553 119.950 -0.140 0.000 2.603 76 F HA 0.363 4.888 4.527 -0.003 0.000 0.317 76 F C -0.280 175.471 175.800 -0.080 0.000 1.066 76 F CA -0.872 57.065 58.000 -0.105 0.000 0.941 76 F CB 2.433 41.358 39.000 -0.123 0.000 1.291 76 F HN 0.308 nan 8.300 nan 0.000 0.472 77 Q N 1.099 120.966 119.800 0.111 0.000 2.323 77 Q HA 0.683 5.021 4.340 -0.004 0.000 0.271 77 Q C -1.573 174.461 176.000 0.057 0.000 1.048 77 Q CA -0.733 55.100 55.803 0.050 0.000 0.792 77 Q CB 2.644 31.389 28.738 0.011 0.000 1.280 77 Q HN 0.548 nan 8.270 nan 0.000 0.441 78 V N 1.787 121.720 119.914 0.032 0.000 2.588 78 V HA 0.816 4.934 4.120 -0.004 0.000 0.304 78 V C -1.270 174.830 176.094 0.010 0.000 1.042 78 V CA -0.127 62.184 62.300 0.019 0.000 0.877 78 V CB 2.246 34.071 31.823 0.003 0.000 0.996 78 V HN 0.776 nan 8.190 nan 0.000 0.425 79 T N 7.404 121.964 114.554 0.009 0.000 2.823 79 T HA 0.686 5.034 4.350 -0.004 0.000 0.279 79 T C -0.356 174.347 174.700 0.005 0.000 0.998 79 T CA -0.590 61.514 62.100 0.006 0.000 0.994 79 T CB 1.278 70.150 68.868 0.006 0.000 0.960 79 T HN 0.826 nan 8.240 nan 0.000 0.448 80 R N 1.421 121.923 120.500 0.004 0.000 2.912 80 R HA 0.484 4.822 4.340 -0.004 0.000 0.262 80 R C 0.963 177.266 176.300 0.004 0.000 1.057 80 R CA -0.968 55.135 56.100 0.005 0.000 0.981 80 R CB 1.499 31.801 30.300 0.004 0.000 1.201 80 R HN 0.454 nan 8.270 nan 0.000 0.484 81 L N 0.869 122.095 121.223 0.004 0.000 2.353 81 L HA -0.144 4.193 4.340 -0.004 0.000 0.220 81 L C 2.007 178.878 176.870 0.002 0.000 1.133 81 L CA 1.382 56.224 54.840 0.003 0.000 0.798 81 L CB -0.397 41.664 42.059 0.004 0.000 0.922 81 L HN 0.703 nan 8.230 nan 0.000 0.445 82 S N -1.310 114.391 115.700 0.002 0.000 2.470 82 S HA 0.290 4.758 4.470 -0.004 0.000 0.225 82 S C 0.943 175.543 174.600 -0.000 0.000 1.006 82 S CA 0.258 58.458 58.200 -0.000 0.000 0.934 82 S CB 0.428 63.626 63.200 -0.003 0.000 0.778 82 S HN 0.475 nan 8.310 nan 0.000 0.517 83 G N 0.241 109.041 108.800 0.001 0.000 2.356 83 G HA2 0.264 4.222 3.960 -0.004 0.000 0.300 83 G HA3 0.264 4.222 3.960 -0.004 0.000 0.300 83 G C -1.918 172.983 174.900 0.002 0.000 1.331 83 G CA -1.124 43.977 45.100 0.002 0.000 0.905 83 G HN 0.117 nan 8.290 nan 0.000 0.587 84 K N 0.165 120.567 120.400 0.004 0.000 2.098 84 K HA 0.596 4.914 4.320 -0.004 0.000 0.258 84 K C -0.451 176.152 176.600 0.004 0.000 0.973 84 K CA -0.460 55.829 56.287 0.004 0.000 0.898 84 K CB 1.884 34.386 32.500 0.003 0.000 1.057 84 K HN 0.433 nan 8.250 nan 0.000 0.447 85 K N 1.508 121.911 120.400 0.004 0.000 2.443 85 K HA 0.149 4.466 4.320 -0.004 0.000 0.252 85 K C -1.080 175.524 176.600 0.007 0.000 0.933 85 K CA -0.508 55.781 56.287 0.004 0.000 0.792 85 K CB 2.241 34.740 32.500 -0.001 0.000 1.185 85 K HN 0.494 nan 8.250 nan 0.000 0.425 86 E N 3.306 123.508 120.200 0.004 0.000 2.109 86 E HA 0.253 4.601 4.350 -0.004 0.000 0.278 86 E C -1.415 175.187 176.600 0.003 0.000 0.954 86 E CA -0.668 55.731 56.400 -0.000 0.000 0.779 86 E CB 1.540 31.235 29.700 -0.010 0.000 1.093 86 E HN 0.382 nan 8.360 nan 0.000 0.401 87 V N 3.782 123.705 119.914 0.015 0.000 2.604 87 V HA 0.648 4.766 4.120 -0.004 0.000 0.305 87 V C -1.267 174.827 176.094 0.000 0.000 1.043 87 V CA -0.430 61.875 62.300 0.008 0.000 0.888 87 V CB 1.773 33.592 31.823 -0.007 0.000 0.995 87 V HN 0.437 nan 8.190 nan 0.000 0.429 88 V N 5.790 125.680 119.914 -0.039 0.000 2.656 88 V HA 0.473 4.590 4.120 -0.004 0.000 0.307 88 V C -0.219 175.799 176.094 -0.128 0.000 1.051 88 V CA -0.649 61.597 62.300 -0.090 0.000 0.893 88 V CB 2.209 33.994 31.823 -0.064 0.000 0.999 88 V HN 0.811 nan 8.190 nan 0.000 0.426 89 V N 4.464 124.240 119.914 -0.231 0.000 2.372 89 V HA 0.233 4.351 4.120 -0.004 0.000 0.261 89 V C 1.130 177.135 176.094 -0.148 0.000 1.055 89 V CA -0.113 62.039 62.300 -0.246 0.000 0.930 89 V CB 0.914 32.461 31.823 -0.460 0.000 1.031 89 V HN 0.925 nan 8.190 nan 0.000 0.479 90 E N 3.418 123.573 120.200 -0.075 0.000 2.046 90 E HA 0.116 4.464 4.350 -0.004 0.000 0.190 90 E C 0.711 177.315 176.600 0.005 0.000 0.982 90 E CA 1.180 57.568 56.400 -0.020 0.000 0.800 90 E CB 0.360 30.048 29.700 -0.019 0.000 0.756 90 E HN 0.786 nan 8.360 nan 0.000 0.449 91 A N -0.496 122.331 122.820 0.011 0.000 2.594 91 A HA 0.605 4.923 4.320 -0.004 0.000 0.295 91 A C -0.816 176.727 177.584 -0.069 0.000 1.071 91 A CA -0.185 51.873 52.037 0.035 0.000 0.685 91 A CB 2.282 21.378 19.000 0.160 0.000 1.285 91 A HN -0.028 nan 8.150 nan 0.000 0.405 92 T N -0.132 114.312 114.554 -0.184 0.000 2.977 92 T HA 0.423 4.771 4.350 -0.004 0.000 0.345 92 T C -0.975 173.509 174.700 -0.360 0.000 1.562 92 T CA 0.299 62.120 62.100 -0.464 0.000 1.090 92 T CB 1.219 69.889 68.868 -0.330 0.000 1.383 92 T HN 0.921 nan 8.240 nan 0.000 0.484 93 D N 2.029 122.125 120.400 -0.506 0.000 2.340 93 D HA 0.041 4.678 4.640 -0.004 0.000 0.220 93 D C 0.703 177.090 176.300 0.145 0.000 1.039 93 D CA 0.165 54.133 54.000 -0.052 0.000 0.866 93 D CB -0.357 40.475 40.800 0.052 0.000 0.913 93 D HN 0.733 nan 8.370 nan 0.000 0.523 94 Y N -1.143 119.174 120.300 0.029 0.000 4.916 94 Y HA -0.309 4.239 4.550 -0.004 0.000 0.247 94 Y C 1.257 177.076 175.900 -0.136 0.000 0.962 94 Y CA 1.069 59.151 58.100 -0.030 0.000 1.933 94 Y CB -1.752 36.700 38.460 -0.014 0.000 1.451 94 Y HN 0.157 nan 8.280 nan 0.000 0.539 95 L N -2.152 119.109 121.223 0.063 0.000 2.678 95 L HA 0.137 4.475 4.340 -0.004 0.000 0.211 95 L C 1.974 178.883 176.870 0.065 0.000 1.043 95 L CA 1.153 56.016 54.840 0.038 0.000 0.881 95 L CB 0.248 42.349 42.059 0.069 0.000 1.361 95 L HN 0.276 nan 8.230 nan 0.000 0.484 96 T N -2.868 111.787 114.554 0.169 0.000 2.958 96 T HA 0.199 4.547 4.350 -0.004 0.000 0.256 96 T C -0.052 174.934 174.700 0.477 0.000 0.983 96 T CA -0.075 62.173 62.100 0.246 0.000 0.924 96 T CB 0.267 69.287 68.868 0.254 0.000 1.136 96 T HN 0.204 nan 8.240 nan 0.000 0.506 97 Y N -0.177 120.369 120.300 0.411 0.000 2.638 97 Y HA 0.823 5.371 4.550 -0.003 0.000 0.335 97 Y C -1.703 174.406 175.900 0.348 0.000 1.155 97 Y CA -1.993 56.367 58.100 0.434 0.000 1.046 97 Y CB 1.089 39.692 38.460 0.238 0.000 1.303 97 Y HN 0.207 nan 8.280 nan 0.000 0.460 98 A N 2.507 125.476 122.820 0.249 0.000 2.459 98 A HA 0.723 5.041 4.320 -0.004 0.000 0.296 98 A C -1.855 175.818 177.584 0.148 0.000 1.039 98 A CA -0.690 51.356 52.037 0.015 0.000 0.698 98 A CB 0.964 19.820 19.000 -0.241 0.000 1.261 98 A HN 0.758 nan 8.150 nan 0.000 0.405 99 I N 2.852 123.517 120.570 0.158 0.000 2.312 99 I HA 0.334 4.502 4.170 -0.004 0.000 0.290 99 I C -0.841 175.318 176.117 0.071 0.000 1.008 99 I CA -0.468 60.941 61.300 0.182 0.000 1.226 99 I CB 1.271 39.451 38.000 0.300 0.000 1.371 99 I HN 0.497 nan 8.210 nan 0.000 0.468 100 I N 6.084 126.699 120.570 0.076 0.000 2.460 100 I HA 0.283 4.451 4.170 -0.004 0.000 0.298 100 I C -0.106 176.035 176.117 0.040 0.000 0.989 100 I CA -0.096 61.210 61.300 0.011 0.000 1.173 100 I CB 1.431 39.422 38.000 -0.016 0.000 1.338 100 I HN 0.418 nan 8.210 nan 0.000 0.456 101 D N 6.880 127.282 120.400 0.003 0.000 2.344 101 D HA 0.454 5.092 4.640 -0.004 0.000 0.239 101 D C -0.990 175.322 176.300 0.020 0.000 1.064 101 D CA -0.251 53.760 54.000 0.018 0.000 0.829 101 D CB 1.096 41.905 40.800 0.016 0.000 1.129 101 D HN 0.258 nan 8.370 nan 0.000 0.506 102 I N 2.792 123.382 120.570 0.034 0.000 2.382 102 I HA 0.182 4.350 4.170 -0.004 0.000 0.286 102 I C 0.026 176.160 176.117 0.028 0.000 1.002 102 I CA -0.443 60.870 61.300 0.022 0.000 1.135 102 I CB 1.948 39.958 38.000 0.016 0.000 1.288 102 I HN 0.100 nan 8.210 nan 0.000 0.448 103 T N 4.469 119.035 114.554 0.020 0.000 2.749 103 T HA 0.425 4.773 4.350 -0.004 0.000 0.287 103 T C 0.014 174.726 174.700 0.019 0.000 0.970 103 T CA -0.534 61.578 62.100 0.019 0.000 0.980 103 T CB 1.095 69.971 68.868 0.013 0.000 0.924 103 T HN 0.478 nan 8.240 nan 0.000 0.456 104 S N 2.284 118.002 115.700 0.031 0.000 2.664 104 S HA 0.624 5.092 4.470 -0.004 0.000 0.304 104 S C 0.139 174.757 174.600 0.031 0.000 1.099 104 S CA -0.766 57.451 58.200 0.029 0.000 1.003 104 S CB 1.415 64.639 63.200 0.040 0.000 1.092 104 S HN 0.488 nan 8.310 nan 0.000 0.525 105 L N 1.191 122.427 121.223 0.021 0.000 3.298 105 L HA 0.227 4.565 4.340 -0.004 0.000 0.296 105 L C -0.106 176.773 176.870 0.015 0.000 1.237 105 L CA 0.048 54.900 54.840 0.019 0.000 1.038 105 L CB 0.687 42.753 42.059 0.012 0.000 1.423 105 L HN 0.634 nan 8.230 nan 0.000 0.605 106 V N -0.049 119.873 119.914 0.013 0.000 2.596 106 V HA 0.157 4.275 4.120 -0.004 0.000 0.260 106 V C 1.637 177.734 176.094 0.004 0.000 0.968 106 V CA 0.214 62.517 62.300 0.005 0.000 1.172 106 V CB -1.368 30.454 31.823 -0.002 0.000 1.014 106 V HN 0.535 nan 8.190 nan 0.000 0.468 107 A N 2.536 125.358 122.820 0.003 0.000 3.292 107 A HA -0.164 4.154 4.320 -0.004 0.000 0.273 107 A C 2.038 179.624 177.584 0.003 0.000 1.153 107 A CA 2.122 54.160 52.037 0.002 0.000 0.998 107 A CB -1.619 17.381 19.000 -0.001 0.000 0.977 107 A HN 2.636 nan 8.150 nan 0.000 0.707 108 G N -3.377 105.427 108.800 0.007 0.000 3.655 108 G HA2 0.486 4.443 3.960 -0.004 0.000 0.219 108 G HA3 0.486 4.443 3.960 -0.004 0.000 0.219 108 G C 0.438 175.347 174.900 0.015 0.000 0.933 108 G CA 0.905 46.010 45.100 0.008 0.000 0.856 108 G HN 2.081 nan 8.290 nan 0.000 0.523 109 A N 1.558 124.390 122.820 0.019 0.000 2.457 109 A HA 0.560 4.878 4.320 -0.004 0.000 0.298 109 A C 0.735 178.366 177.584 0.077 0.000 1.288 109 A CA 0.022 52.079 52.037 0.034 0.000 0.956 109 A CB 0.130 19.144 19.000 0.023 0.000 1.135 109 A HN 0.887 nan 8.150 nan 0.000 0.535 110 V N 5.067 125.029 119.914 0.078 0.000 2.070 110 V HA 0.045 4.162 4.120 -0.004 0.000 0.239 110 V C 0.303 176.493 176.094 0.160 0.000 1.472 110 V CA 0.484 62.835 62.300 0.085 0.000 1.453 110 V CB -1.807 30.047 31.823 0.052 0.000 1.503 110 V HN 0.828 nan 8.190 nan 0.000 0.501 111 H N 2.641 121.727 119.070 0.027 0.000 2.621 111 H HA 0.719 5.272 4.556 -0.004 0.000 0.360 111 H C 0.041 175.413 175.328 0.073 0.000 1.163 111 H CA -0.848 55.229 56.048 0.049 0.000 1.194 111 H CB 1.416 31.211 29.762 0.056 0.000 1.649 111 H HN 0.453 nan 8.280 nan 0.000 0.532 112 R N 1.198 121.470 120.500 -0.380 0.000 2.664 112 R HA 0.600 4.938 4.340 -0.004 0.000 0.286 112 R C -0.906 175.394 176.300 0.001 0.000 0.967 112 R CA -0.748 55.276 56.100 -0.126 0.000 0.933 112 R CB 1.895 32.169 30.300 -0.043 0.000 1.146 112 R HN 0.560 nan 8.270 nan 0.000 0.468 113 T N 2.738 117.357 114.554 0.108 0.000 2.916 113 T HA 0.453 4.801 4.350 -0.004 0.000 0.298 113 T C -0.565 174.183 174.700 0.080 0.000 1.031 113 T CA -0.743 61.435 62.100 0.130 0.000 0.993 113 T CB 1.399 70.329 68.868 0.103 0.000 1.045 113 T HN 0.295 nan 8.240 nan 0.000 0.454 114 M N 2.682 122.287 119.600 0.008 0.000 2.436 114 M HA 0.557 5.035 4.480 -0.004 0.000 0.331 114 M C -0.426 176.044 176.300 0.285 0.000 1.135 114 M CA -0.795 54.551 55.300 0.078 0.000 0.987 114 M CB 2.124 34.657 32.600 -0.113 0.000 1.687 114 M HN 0.285 nan 8.290 nan 0.000 0.445 115 K N 2.050 122.601 120.400 0.250 0.000 2.422 115 K HA 0.620 4.938 4.320 -0.004 0.000 0.251 115 K C -1.713 174.803 176.600 -0.140 0.000 0.933 115 K CA -0.929 55.403 56.287 0.075 0.000 0.798 115 K CB 3.001 35.559 32.500 0.096 0.000 1.238 115 K HN 0.468 nan 8.250 nan 0.000 0.428 116 L N 3.045 123.914 121.223 -0.589 0.000 2.280 116 L HA 0.421 4.759 4.340 -0.004 0.000 0.287 116 L C -1.670 174.925 176.870 -0.458 0.000 1.023 116 L CA -0.172 54.338 54.840 -0.550 0.000 0.819 116 L CB 0.319 41.788 42.059 -0.983 0.000 1.212 116 L HN 0.452 nan 8.230 nan 0.000 0.420 117 Y N 3.171 123.437 120.300 -0.058 0.000 2.360 117 Y HA 0.683 5.232 4.550 -0.003 0.000 0.337 117 Y C 0.494 176.590 175.900 0.328 0.000 1.039 117 Y CA 0.032 58.173 58.100 0.068 0.000 1.109 117 Y CB 2.129 40.499 38.460 -0.151 0.000 1.201 117 Y HN 0.691 nan 8.280 nan 0.000 0.458 118 S N 1.640 117.685 115.700 0.575 0.000 2.569 118 S HA 0.444 4.912 4.470 -0.004 0.000 0.280 118 S C 0.482 175.444 174.600 0.604 0.000 1.111 118 S CA -0.785 57.775 58.200 0.599 0.000 0.887 118 S CB 1.520 64.907 63.200 0.312 0.000 1.095 118 S HN 0.758 nan 8.310 nan 0.000 0.476 119 R N 1.323 122.032 120.500 0.348 0.000 2.189 119 R HA 0.274 4.611 4.340 -0.004 0.000 0.218 119 R C 0.449 176.906 176.300 0.261 0.000 1.074 119 R CA 0.756 56.885 56.100 0.048 0.000 0.991 119 R CB 0.041 30.258 30.300 -0.138 0.000 0.883 119 R HN 0.459 nan 8.270 nan 0.000 0.457 120 S N -2.150 113.696 115.700 0.243 0.000 2.618 120 S HA 0.354 4.822 4.470 -0.004 0.000 0.277 120 S C -0.166 174.386 174.600 -0.080 0.000 1.138 120 S CA -0.805 57.459 58.200 0.107 0.000 0.844 120 S CB 0.967 64.212 63.200 0.074 0.000 1.127 120 S HN 0.034 nan 8.310 nan 0.000 0.474 121 L N 1.819 122.911 121.223 -0.217 0.000 2.585 121 L HA 0.422 4.760 4.340 -0.004 0.000 0.226 121 L C 0.171 177.041 176.870 0.000 0.000 1.113 121 L CA -0.012 54.697 54.840 -0.218 0.000 0.876 121 L CB -0.342 41.529 42.059 -0.315 0.000 1.072 121 L HN 0.530 nan 8.230 nan 0.000 0.468 122 D N -2.455 117.942 120.400 -0.005 0.000 2.533 122 D HA 0.222 4.860 4.640 -0.004 0.000 0.247 122 D C -0.137 176.171 176.300 0.013 0.000 1.056 122 D CA -0.745 53.259 54.000 0.007 0.000 1.054 122 D CB 0.875 41.672 40.800 -0.004 0.000 1.400 122 D HN -0.163 nan 8.370 nan 0.000 0.533 123 D N -0.718 119.685 120.400 0.005 0.000 2.751 123 D HA -0.163 4.475 4.640 -0.004 0.000 0.233 123 D C -0.181 176.129 176.300 0.017 0.000 1.149 123 D CA 0.313 54.319 54.000 0.010 0.000 0.682 123 D CB -1.268 39.544 40.800 0.019 0.000 1.068 123 D HN 0.340 nan 8.370 nan 0.000 0.429 124 N N -0.940 117.765 118.700 0.008 0.000 2.383 124 N HA 0.116 4.853 4.740 -0.004 0.000 0.192 124 N C 1.848 177.344 175.510 -0.024 0.000 1.141 124 N CA 0.723 53.771 53.050 -0.003 0.000 0.851 124 N CB 0.101 38.588 38.487 0.000 0.000 0.976 124 N HN 0.442 nan 8.380 nan 0.000 0.465 125 G N 1.936 110.727 108.800 -0.015 0.000 2.586 125 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.218 125 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.218 125 G C 1.389 176.291 174.900 0.005 0.000 1.216 125 G CA 0.946 46.037 45.100 -0.015 0.000 0.786 125 G HN 0.271 nan 8.290 nan 0.000 0.583 126 E N 0.786 120.984 120.200 -0.003 0.000 2.106 126 E HA 0.134 4.482 4.350 -0.004 0.000 0.192 126 E C 2.759 179.332 176.600 -0.045 0.000 0.984 126 E CA 1.064 57.486 56.400 0.036 0.000 0.806 126 E CB -0.573 29.151 29.700 0.040 0.000 0.750 126 E HN 0.399 nan 8.360 nan 0.000 0.458 127 A N 0.608 123.286 122.820 -0.238 0.000 1.877 127 A HA -0.133 4.185 4.320 -0.004 0.000 0.216 127 A C 2.205 179.664 177.584 -0.208 0.000 1.186 127 A CA 1.147 52.839 52.037 -0.576 0.000 0.620 127 A CB -0.724 17.906 19.000 -0.616 0.000 0.822 127 A HN 0.216 nan 8.150 nan 0.000 0.443 128 L N -2.080 119.103 121.223 -0.066 0.000 2.131 128 L HA -0.186 4.151 4.340 -0.004 0.000 0.210 128 L C 2.554 179.509 176.870 0.142 0.000 1.092 128 L CA 1.457 56.325 54.840 0.047 0.000 0.759 128 L CB -0.519 41.562 42.059 0.038 0.000 0.903 128 L HN 0.571 nan 8.230 nan 0.000 0.435 129 Y N 1.295 121.585 120.300 -0.017 0.000 2.145 129 Y HA -0.258 4.290 4.550 -0.003 0.000 0.286 129 Y C 2.491 178.402 175.900 0.017 0.000 1.145 129 Y CA 1.584 59.683 58.100 -0.001 0.000 1.148 129 Y CB -0.325 38.128 38.460 -0.012 0.000 0.981 129 Y HN 0.232 nan 8.280 nan 0.000 0.507 130 N N -0.313 118.369 118.700 -0.029 0.000 2.120 130 N HA -0.213 4.525 4.740 -0.004 0.000 0.188 130 N C 1.814 177.316 175.510 -0.014 0.000 1.024 130 N CA 1.526 54.536 53.050 -0.065 0.000 0.852 130 N CB -1.070 37.436 38.487 0.031 0.000 1.003 130 N HN 0.406 nan 8.380 nan 0.000 0.424 131 F N 2.239 122.122 119.950 -0.112 0.000 2.102 131 F HA -0.052 4.472 4.527 -0.004 0.000 0.298 131 F C 2.256 177.991 175.800 -0.108 0.000 1.105 131 F CA 1.293 59.236 58.000 -0.096 0.000 1.239 131 F CB -0.144 38.802 39.000 -0.090 0.000 0.991 131 F HN -0.087 nan 8.300 nan 0.000 0.474 132 R N 0.294 120.755 120.500 -0.066 0.000 2.081 132 R HA -0.158 4.180 4.340 -0.004 0.000 0.235 132 R C 2.230 178.408 176.300 -0.204 0.000 1.131 132 R CA 1.786 57.790 56.100 -0.160 0.000 0.960 132 R CB -0.338 29.922 30.300 -0.066 0.000 0.856 132 R HN 0.301 nan 8.270 nan 0.000 0.436 133 K N 0.441 120.701 120.400 -0.234 0.000 2.026 133 K HA -0.100 4.218 4.320 -0.004 0.000 0.208 133 K C 2.134 178.661 176.600 -0.122 0.000 1.048 133 K CA 1.309 57.478 56.287 -0.197 0.000 0.929 133 K CB -0.172 32.182 32.500 -0.243 0.000 0.713 133 K HN 0.145 nan 8.250 nan 0.000 0.439 134 I N 1.488 121.980 120.570 -0.129 0.000 2.179 134 I HA -0.281 3.887 4.170 -0.004 0.000 0.242 134 I C 2.643 178.684 176.117 -0.127 0.000 1.088 134 I CA 1.686 62.929 61.300 -0.094 0.000 1.357 134 I CB -0.746 37.172 38.000 -0.137 0.000 1.051 134 I HN 0.353 nan 8.210 nan 0.000 0.409 135 T N -2.555 111.805 114.554 -0.324 0.000 2.788 135 T HA -0.175 4.173 4.350 -0.004 0.000 0.268 135 T C 2.020 176.772 174.700 0.086 0.000 1.044 135 T CA 1.459 63.412 62.100 -0.244 0.000 1.139 135 T CB -0.487 67.995 68.868 -0.644 0.000 0.867 135 T HN 0.243 nan 8.240 nan 0.000 0.454 136 S N 2.772 118.461 115.700 -0.018 0.000 2.353 136 S HA -0.192 4.276 4.470 -0.004 0.000 0.222 136 S C 1.673 176.305 174.600 0.054 0.000 1.035 136 S CA 1.922 60.133 58.200 0.019 0.000 1.025 136 S CB -0.867 62.313 63.200 -0.032 0.000 0.902 136 S HN 0.898 nan 8.310 nan 0.000 0.440 137 D N -1.536 118.903 120.400 0.065 0.000 2.352 137 D HA -0.014 4.624 4.640 -0.004 0.000 0.232 137 D C 0.701 177.054 176.300 0.088 0.000 1.055 137 D CA 0.564 54.600 54.000 0.061 0.000 0.891 137 D CB -0.322 40.506 40.800 0.047 0.000 0.897 137 D HN 0.463 nan 8.370 nan 0.000 0.529 138 H N -1.019 118.062 119.070 0.019 0.000 2.505 138 H HA 0.418 4.972 4.556 -0.004 0.000 0.286 138 H C 1.391 176.641 175.328 -0.130 0.000 1.072 138 H CA 0.196 56.252 56.048 0.013 0.000 1.141 138 H CB 0.966 30.811 29.762 0.139 0.000 1.550 138 H HN 0.249 nan 8.280 nan 0.000 0.547 139 G N -0.332 108.432 108.800 -0.060 0.000 2.159 139 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.227 139 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.227 139 G C -0.213 174.489 174.900 -0.331 0.000 0.986 139 G CA -0.420 44.532 45.100 -0.246 0.000 0.651 139 G HN 0.201 nan 8.290 nan 0.000 0.523 140 F N 1.942 121.877 119.950 -0.024 0.000 2.450 140 F HA 0.687 5.212 4.527 -0.004 0.000 0.332 140 F C 0.935 176.703 175.800 -0.053 0.000 1.093 140 F CA -0.461 57.517 58.000 -0.036 0.000 1.003 140 F CB 1.984 40.943 39.000 -0.069 0.000 1.151 140 F HN 0.087 nan 8.300 nan 0.000 0.474 141 S N 0.550 116.337 115.700 0.144 0.000 2.672 141 S HA 0.160 4.628 4.470 -0.004 0.000 0.276 141 S C 1.088 175.700 174.600 0.021 0.000 1.207 141 S CA -0.872 57.361 58.200 0.054 0.000 1.002 141 S CB 1.500 64.719 63.200 0.031 0.000 0.998 141 S HN 0.810 nan 8.310 nan 0.000 0.542 142 E N 0.887 121.074 120.200 -0.022 0.000 2.160 142 E HA -0.195 4.153 4.350 -0.004 0.000 0.195 142 E C 1.621 178.157 176.600 -0.107 0.000 0.991 142 E CA 1.746 58.109 56.400 -0.063 0.000 0.810 142 E CB -0.402 29.269 29.700 -0.048 0.000 0.742 142 E HN 0.850 nan 8.360 nan 0.000 0.466 143 T N 0.005 114.512 114.554 -0.077 0.000 2.803 143 T HA -0.162 4.186 4.350 -0.004 0.000 0.269 143 T C 1.117 175.704 174.700 -0.188 0.000 1.052 143 T CA 1.383 63.419 62.100 -0.107 0.000 1.136 143 T CB -0.242 68.604 68.868 -0.036 0.000 0.864 143 T HN 0.135 nan 8.240 nan 0.000 0.467 144 D N 1.096 121.442 120.400 -0.090 0.000 2.349 144 D HA 0.166 4.804 4.640 -0.004 0.000 0.224 144 D C 0.568 176.710 176.300 -0.265 0.000 1.029 144 D CA 0.198 54.185 54.000 -0.021 0.000 0.879 144 D CB -0.024 40.956 40.800 0.300 0.000 0.906 144 D HN 0.445 nan 8.370 nan 0.000 0.528 145 L N 0.233 121.210 121.223 -0.410 0.000 2.357 145 L HA 0.327 4.665 4.340 -0.004 0.000 0.273 145 L C -0.671 175.725 176.870 -0.790 0.000 1.080 145 L CA -0.679 53.930 54.840 -0.386 0.000 0.803 145 L CB 0.585 42.527 42.059 -0.195 0.000 1.174 145 L HN -0.142 nan 8.230 nan 0.000 0.443 146 Y N 2.415 122.479 120.300 -0.394 0.000 2.402 146 Y HA 0.374 4.921 4.550 -0.003 0.000 0.325 146 Y C -0.097 175.576 175.900 -0.378 0.000 1.009 146 Y CA -0.825 56.951 58.100 -0.539 0.000 1.278 146 Y CB 1.281 38.960 38.460 -1.301 0.000 1.105 146 Y HN 0.283 nan 8.280 nan 0.000 0.476 147 I N 4.995 125.499 120.570 -0.110 0.000 2.322 147 I HA 0.120 4.288 4.170 -0.004 0.000 0.292 147 I C -0.050 176.070 176.117 0.004 0.000 1.060 147 I CA -0.784 60.488 61.300 -0.046 0.000 1.309 147 I CB 0.080 38.063 38.000 -0.028 0.000 1.415 147 I HN 0.441 nan 8.210 nan 0.000 0.492 148 L N 6.606 127.846 121.223 0.029 0.000 2.490 148 L HA 0.086 4.423 4.340 -0.004 0.000 0.274 148 L C 0.987 177.913 176.870 0.093 0.000 1.201 148 L CA 0.633 55.514 54.840 0.070 0.000 0.869 148 L CB -0.137 41.964 42.059 0.069 0.000 1.123 148 L HN 0.483 nan 8.230 nan 0.000 0.484 149 K N 2.467 122.915 120.400 0.080 0.000 2.270 149 K HA 0.062 4.380 4.320 -0.004 0.000 0.276 149 K C 0.354 177.022 176.600 0.112 0.000 1.023 149 K CA -0.359 55.988 56.287 0.099 0.000 0.955 149 K CB 0.340 32.863 32.500 0.039 0.000 0.975 149 K HN 0.596 nan 8.250 nan 0.000 0.471 150 H N 2.011 121.070 119.070 -0.019 0.000 2.933 150 H HA -0.057 4.498 4.556 -0.002 0.000 0.306 150 H C -0.520 174.803 175.328 -0.008 0.000 1.142 150 H CA -0.021 56.017 56.048 -0.018 0.000 1.193 150 H CB -0.019 29.721 29.762 -0.035 0.000 1.330 150 H HN 0.471 nan 8.280 nan 0.000 0.585 151 D N 0.941 121.372 120.400 0.051 0.000 2.295 151 D HA 0.042 4.679 4.640 -0.004 0.000 0.248 151 D C 0.417 176.730 176.300 0.021 0.000 1.154 151 D CA -0.361 53.652 54.000 0.021 0.000 0.857 151 D CB 0.872 41.659 40.800 -0.021 0.000 1.117 151 D HN 0.238 nan 8.370 nan 0.000 0.468 152 L N 3.227 124.472 121.223 0.038 0.000 2.872 152 L HA 0.139 4.477 4.340 -0.004 0.000 0.245 152 L C 2.024 178.932 176.870 0.064 0.000 1.211 152 L CA -0.118 54.762 54.840 0.067 0.000 1.013 152 L CB -0.022 42.090 42.059 0.088 0.000 1.326 152 L HN 0.429 nan 8.230 nan 0.000 0.525 153 T N -3.193 111.384 114.554 0.039 0.000 2.708 153 T HA -0.221 4.127 4.350 -0.004 0.000 0.266 153 T C 1.935 176.659 174.700 0.041 0.000 1.037 153 T CA 1.496 63.613 62.100 0.029 0.000 1.146 153 T CB -0.693 68.181 68.868 0.011 0.000 0.865 153 T HN 0.420 nan 8.240 nan 0.000 0.435 154 c N 1.235 119.868 118.600 0.056 0.000 2.432 154 c HA 0.024 4.592 4.570 -0.004 0.000 0.277 154 c C 2.985 177.125 174.090 0.085 0.000 1.249 154 c CA 0.034 56.401 56.329 0.063 0.000 1.725 154 c CB -1.448 41.110 42.510 0.080 0.000 2.028 154 c HN 0.407 nan 8.230 nan 0.000 0.477 155 V N 1.396 121.383 119.914 0.120 0.000 2.282 155 V HA -0.284 3.834 4.120 -0.004 0.000 0.249 155 V C 2.551 178.728 176.094 0.138 0.000 1.057 155 V CA 1.967 64.377 62.300 0.184 0.000 1.032 155 V CB -0.595 31.387 31.823 0.266 0.000 0.645 155 V HN 0.578 nan 8.190 nan 0.000 0.447 156 K N -0.533 119.918 120.400 0.085 0.000 2.211 156 K HA -0.092 4.226 4.320 -0.004 0.000 0.203 156 K C 2.013 178.629 176.600 0.028 0.000 1.050 156 K CA 1.162 57.471 56.287 0.036 0.000 0.945 156 K CB -0.277 32.239 32.500 0.027 0.000 0.732 156 K HN 0.388 nan 8.250 nan 0.000 0.451 157 V N 1.905 121.843 119.914 0.041 0.000 2.453 157 V HA -0.199 3.919 4.120 -0.004 0.000 0.247 157 V C 2.221 178.341 176.094 0.043 0.000 1.048 157 V CA 1.232 63.552 62.300 0.033 0.000 1.049 157 V CB -0.310 31.532 31.823 0.031 0.000 0.672 157 V HN 0.316 nan 8.190 nan 0.000 0.457 158 L N -0.551 120.719 121.223 0.077 0.000 2.005 158 L HA -0.228 4.110 4.340 -0.004 0.000 0.207 158 L C 2.728 179.666 176.870 0.113 0.000 1.072 158 L CA 1.812 56.720 54.840 0.113 0.000 0.744 158 L CB -0.348 41.828 42.059 0.194 0.000 0.895 158 L HN 0.367 nan 8.230 nan 0.000 0.433 159 Q N -0.693 119.152 119.800 0.074 0.000 2.096 159 Q HA -0.248 4.089 4.340 -0.004 0.000 0.208 159 Q C 2.166 178.132 176.000 -0.057 0.000 0.993 159 Q CA 2.405 58.145 55.803 -0.104 0.000 0.862 159 Q CB -0.099 28.490 28.738 -0.249 0.000 0.915 159 Q HN 0.471 nan 8.270 nan 0.000 0.416 160 S N 0.027 115.711 115.700 -0.027 0.000 2.428 160 S HA -0.032 4.436 4.470 -0.004 0.000 0.230 160 S C 1.900 176.497 174.600 -0.004 0.000 1.014 160 S CA 0.697 58.885 58.200 -0.020 0.000 0.957 160 S CB -0.060 63.132 63.200 -0.013 0.000 0.784 160 S HN 0.472 nan 8.310 nan 0.000 0.499 161 A N 1.644 124.471 122.820 0.011 0.000 1.898 161 A HA 0.238 4.556 4.320 -0.004 0.000 0.216 161 A C 2.314 179.907 177.584 0.016 0.000 1.181 161 A CA 1.452 53.498 52.037 0.015 0.000 0.620 161 A CB -0.926 18.087 19.000 0.022 0.000 0.819 161 A HN 0.495 nan 8.150 nan 0.000 0.442 162 A N -0.919 121.916 122.820 0.026 0.000 1.968 162 A HA -0.083 4.235 4.320 -0.004 0.000 0.217 162 A C 2.040 179.627 177.584 0.004 0.000 1.169 162 A CA 1.592 53.646 52.037 0.028 0.000 0.638 162 A CB -0.320 18.717 19.000 0.062 0.000 0.812 162 A HN 0.433 nan 8.150 nan 0.000 0.446 163 E N 0.233 120.424 120.200 -0.015 0.000 2.072 163 E HA 0.002 4.350 4.350 -0.004 0.000 0.190 163 E C 0.097 176.687 176.600 -0.017 0.000 0.982 163 E CA 1.084 57.467 56.400 -0.028 0.000 0.803 163 E CB 0.116 29.788 29.700 -0.047 0.000 0.755 163 E HN 0.511 nan 8.360 nan 0.000 0.453 164 S N 0.000 115.693 115.700 -0.011 0.000 2.498 164 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 164 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 164 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 164 S HN 0.000 nan 8.310 nan 0.000 0.517