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 2gpc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFSIPPLPWG YDGLAAKGLS KQQVTLHYDK HHQGYVTKLN AAAQTNSALA DATA SEQUENCE TKSIEEIIRT EKGPIFNLAA QIFNHTFYWE SMXPNGGGEP TGKVADEINA DATA SEQUENCE SFGSFAKFKE EFTNVAVGHF GSGWAWLVKD TNSGKLKVYQ THDAGCPLTE DATA SEQUENCE PNLKPLLTCD VWEHAYYVDY KNDRAAYVQT FWNVVNWKNV ERQL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.200 176.300 -0.167 0.000 1.140 1 M CA 0.000 55.201 55.300 -0.165 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 F N 1.796 121.753 119.950 0.011 0.000 2.572 2 F HA 0.333 4.865 4.527 0.008 0.000 0.370 2 F C 1.092 176.893 175.800 0.001 0.000 1.103 2 F CA 0.620 58.628 58.000 0.013 0.000 1.286 2 F CB 0.453 39.465 39.000 0.020 0.000 1.105 2 F HN 0.534 nan 8.300 nan 0.000 0.583 3 S N 3.297 119.115 115.700 0.197 0.000 2.685 3 S HA 0.900 5.374 4.470 0.007 0.000 0.282 3 S C -0.858 173.785 174.600 0.071 0.000 1.159 3 S CA -1.076 57.179 58.200 0.093 0.000 0.833 3 S CB 1.943 65.175 63.200 0.052 0.000 1.151 3 S HN 0.602 nan 8.310 nan 0.000 0.485 4 I N -1.606 118.966 120.570 0.003 0.000 2.689 4 I HA 0.704 4.878 4.170 0.007 0.000 0.299 4 I C -2.816 173.326 176.117 0.042 0.000 1.059 4 I CA -2.622 58.675 61.300 -0.005 0.000 1.055 4 I CB 1.458 39.329 38.000 -0.214 0.000 1.243 4 I HN 0.404 nan 8.210 nan 0.000 0.425 5 P HA 0.328 nan 4.420 nan 0.000 0.269 5 P C -2.539 174.778 177.300 0.029 0.000 1.215 5 P CA -0.848 62.273 63.100 0.034 0.000 0.780 5 P CB -0.489 31.225 31.700 0.024 0.000 0.898 6 P HA 0.072 nan 4.420 nan 0.000 0.270 6 P C -0.080 176.904 177.300 -0.527 0.000 1.227 6 P CA -0.123 62.789 63.100 -0.313 0.000 0.788 6 P CB 0.273 31.781 31.700 -0.320 0.000 0.926 7 L N 2.892 123.499 121.223 -1.026 0.000 2.578 7 L HA -0.031 4.313 4.340 0.007 0.000 0.279 7 L C -1.069 175.183 176.870 -1.030 0.000 1.227 7 L CA -0.822 53.241 54.840 -1.296 0.000 0.900 7 L CB -0.285 40.757 42.059 -1.695 0.000 1.144 7 L HN 0.398 nan 8.230 nan 0.000 0.496 8 P HA -0.129 nan 4.420 nan 0.000 0.222 8 P C 0.576 177.568 177.300 -0.514 0.000 1.147 8 P CA 1.323 64.022 63.100 -0.668 0.000 0.790 8 P CB 0.113 31.523 31.700 -0.484 0.000 0.780 9 W N -2.487 118.689 121.300 -0.206 0.000 2.499 9 W HA 0.623 5.288 4.660 0.008 0.000 0.362 9 W C 0.064 176.466 176.519 -0.194 0.000 0.945 9 W CA -0.261 56.984 57.345 -0.166 0.000 1.721 9 W CB -0.441 28.942 29.460 -0.127 0.000 1.156 9 W HN -0.025 nan 8.180 nan 0.000 0.547 10 G N 1.334 109.998 108.800 -0.227 0.000 2.730 10 G HA2 -0.338 3.626 3.960 0.007 0.000 0.686 10 G HA3 -0.338 3.626 3.960 0.007 0.000 0.686 10 G C -0.172 174.647 174.900 -0.135 0.000 1.343 10 G CA -0.172 44.793 45.100 -0.225 0.000 0.826 10 G HN 0.219 nan 8.290 nan 0.000 0.582 11 Y N 0.468 120.709 120.300 -0.098 0.000 2.256 11 Y HA -0.104 4.450 4.550 0.006 0.000 0.288 11 Y C 2.625 178.569 175.900 0.074 0.000 1.155 11 Y CA 2.112 60.183 58.100 -0.048 0.000 1.203 11 Y CB 0.147 38.567 38.460 -0.067 0.000 0.980 11 Y HN 0.676 nan 8.280 nan 0.000 0.530 12 D N -1.629 118.899 120.400 0.213 0.000 2.368 12 D HA 0.074 4.718 4.640 0.007 0.000 0.218 12 D C 1.913 178.280 176.300 0.112 0.000 1.112 12 D CA 0.609 54.697 54.000 0.147 0.000 0.834 12 D CB -0.664 40.197 40.800 0.101 0.000 0.953 12 D HN 0.231 nan 8.370 nan 0.000 0.505 13 G N 0.828 109.734 108.800 0.177 0.000 2.450 13 G HA2 -0.170 3.795 3.960 0.007 0.000 0.220 13 G HA3 -0.170 3.795 3.960 0.007 0.000 0.220 13 G C 1.394 176.217 174.900 -0.128 0.000 1.130 13 G CA 0.415 45.581 45.100 0.110 0.000 0.760 13 G HN 0.388 nan 8.290 nan 0.000 0.557 14 L N 0.400 121.497 121.223 -0.210 0.000 2.667 14 L HA 0.330 4.674 4.340 0.007 0.000 0.232 14 L C 2.840 179.659 176.870 -0.084 0.000 1.138 14 L CA 0.199 54.872 54.840 -0.280 0.000 0.921 14 L CB 0.199 41.995 42.059 -0.439 0.000 1.180 14 L HN 0.243 nan 8.230 nan 0.000 0.487 15 A N 0.964 123.774 122.820 -0.017 0.000 1.877 15 A HA -0.176 4.148 4.320 0.007 0.000 0.216 15 A C 2.546 180.137 177.584 0.012 0.000 1.186 15 A CA 1.833 53.884 52.037 0.024 0.000 0.620 15 A CB -0.413 18.610 19.000 0.038 0.000 0.822 15 A HN 0.377 nan 8.150 nan 0.000 0.443 16 A N -0.737 122.079 122.820 -0.007 0.000 2.019 16 A HA -0.114 4.210 4.320 0.007 0.000 0.219 16 A C 1.932 179.513 177.584 -0.005 0.000 1.164 16 A CA 1.612 53.645 52.037 -0.006 0.000 0.644 16 A CB -0.253 18.738 19.000 -0.015 0.000 0.805 16 A HN 0.448 nan 8.150 nan 0.000 0.449 17 K N -1.630 118.756 120.400 -0.023 0.000 2.387 17 K HA 0.251 4.575 4.320 0.007 0.000 0.198 17 K C 0.754 177.377 176.600 0.038 0.000 1.022 17 K CA 0.590 56.867 56.287 -0.017 0.000 1.128 17 K CB 0.400 32.854 32.500 -0.077 0.000 0.853 17 K HN 0.650 nan 8.250 nan 0.000 0.523 18 G N 1.368 110.213 108.800 0.075 0.000 2.154 18 G HA2 -0.173 3.792 3.960 0.007 0.000 0.186 18 G HA3 -0.173 3.792 3.960 0.007 0.000 0.186 18 G C -0.217 174.842 174.900 0.265 0.000 1.000 18 G CA -0.578 44.627 45.100 0.176 0.000 0.664 18 G HN 0.172 nan 8.290 nan 0.000 0.513 19 L N 2.701 124.035 121.223 0.185 0.000 2.377 19 L HA 0.536 4.880 4.340 0.007 0.000 0.270 19 L C 0.925 177.899 176.870 0.173 0.000 0.991 19 L CA -0.470 54.520 54.840 0.250 0.000 0.851 19 L CB 1.724 43.955 42.059 0.286 0.000 1.218 19 L HN 0.377 nan 8.230 nan 0.000 0.420 20 S N 1.720 117.516 115.700 0.160 0.000 2.614 20 S HA 0.160 4.634 4.470 0.007 0.000 0.265 20 S C 1.085 175.773 174.600 0.148 0.000 1.303 20 S CA -0.541 57.728 58.200 0.114 0.000 1.000 20 S CB 1.684 64.927 63.200 0.072 0.000 0.935 20 S HN 0.713 nan 8.310 nan 0.000 0.551 21 K N 0.569 121.040 120.400 0.119 0.000 2.059 21 K HA -0.289 4.035 4.320 0.007 0.000 0.212 21 K C 2.304 178.982 176.600 0.130 0.000 1.050 21 K CA 2.086 58.452 56.287 0.131 0.000 0.927 21 K CB -0.367 32.182 32.500 0.082 0.000 0.714 21 K HN 0.826 nan 8.250 nan 0.000 0.447 22 Q N 0.142 120.002 119.800 0.100 0.000 2.046 22 Q HA -0.262 4.082 4.340 0.007 0.000 0.200 22 Q C 2.235 178.329 176.000 0.158 0.000 0.975 22 Q CA 1.932 57.791 55.803 0.094 0.000 0.836 22 Q CB -0.085 28.691 28.738 0.064 0.000 0.896 22 Q HN 0.314 nan 8.270 nan 0.000 0.428 23 Q N -0.073 119.839 119.800 0.186 0.000 2.096 23 Q HA -0.143 4.201 4.340 0.007 0.000 0.204 23 Q C 1.846 178.079 176.000 0.389 0.000 0.982 23 Q CA 2.160 58.118 55.803 0.260 0.000 0.850 23 Q CB -0.300 28.597 28.738 0.265 0.000 0.901 23 Q HN 0.315 nan 8.270 nan 0.000 0.422 24 V N -0.246 119.903 119.914 0.392 0.000 2.488 24 V HA -0.186 3.939 4.120 0.007 0.000 0.246 24 V C 2.161 178.522 176.094 0.444 0.000 1.046 24 V CA 1.969 64.553 62.300 0.473 0.000 1.053 24 V CB -0.791 31.264 31.823 0.386 0.000 0.679 24 V HN 0.444 nan 8.190 nan 0.000 0.458 25 T N 0.633 115.396 114.554 0.349 0.000 2.708 25 T HA -0.155 4.199 4.350 0.007 0.000 0.266 25 T C 1.925 176.790 174.700 0.275 0.000 1.037 25 T CA 1.624 63.880 62.100 0.260 0.000 1.146 25 T CB -0.316 68.537 68.868 -0.024 0.000 0.865 25 T HN 0.260 nan 8.240 nan 0.000 0.435 26 L N -0.136 121.238 121.223 0.252 0.000 2.012 26 L HA -0.171 4.173 4.340 0.007 0.000 0.210 26 L C 2.536 179.646 176.870 0.399 0.000 1.073 26 L CA 1.739 56.725 54.840 0.243 0.000 0.748 26 L CB -0.572 41.611 42.059 0.207 0.000 0.891 26 L HN 0.457 nan 8.230 nan 0.000 0.431 27 H N -1.850 117.470 119.070 0.417 0.000 2.353 27 H HA -0.260 4.301 4.556 0.007 0.000 0.300 27 H C 2.227 177.904 175.328 0.582 0.000 1.090 27 H CA 1.832 58.198 56.048 0.530 0.000 1.327 27 H CB 0.160 30.347 29.762 0.708 0.000 1.383 27 H HN 0.308 nan 8.280 nan 0.000 0.508 28 Y N 0.887 121.522 120.300 0.558 0.000 2.201 28 Y HA -0.123 4.431 4.550 0.006 0.000 0.292 28 Y C 1.958 178.016 175.900 0.264 0.000 1.119 28 Y CA 1.428 59.770 58.100 0.404 0.000 1.127 28 Y CB 0.037 38.532 38.460 0.059 0.000 1.019 28 Y HN 0.210 nan 8.280 nan 0.000 0.514 29 D N -0.290 120.341 120.400 0.385 0.000 2.183 29 D HA -0.110 4.534 4.640 0.007 0.000 0.203 29 D C 1.830 178.138 176.300 0.013 0.000 0.969 29 D CA 1.089 55.202 54.000 0.188 0.000 0.842 29 D CB 0.103 41.000 40.800 0.162 0.000 0.957 29 D HN 0.281 nan 8.370 nan 0.000 0.484 30 K N -0.308 120.091 120.400 -0.002 0.000 2.161 30 K HA 0.072 4.397 4.320 0.007 0.000 0.205 30 K C 2.109 178.507 176.600 -0.337 0.000 1.035 30 K CA 0.607 56.781 56.287 -0.189 0.000 0.970 30 K CB -0.623 31.728 32.500 -0.248 0.000 0.866 30 K HN 0.297 nan 8.250 nan 0.000 0.461 31 H N 0.016 118.965 119.070 -0.202 0.000 2.284 31 H HA -0.041 4.520 4.556 0.008 0.000 0.304 31 H C 2.259 177.331 175.328 -0.426 0.000 1.069 31 H CA 1.469 57.249 56.048 -0.446 0.000 1.327 31 H CB -0.258 29.190 29.762 -0.524 0.000 1.387 31 H HN 0.407 nan 8.280 nan 0.000 0.498 32 H N 0.538 119.515 119.070 -0.155 0.000 2.270 32 H HA -0.158 4.403 4.556 0.008 0.000 0.299 32 H C 2.463 177.697 175.328 -0.156 0.000 1.077 32 H CA 1.237 57.192 56.048 -0.155 0.000 1.294 32 H CB 0.427 30.133 29.762 -0.093 0.000 1.371 32 H HN 0.146 nan 8.280 nan 0.000 0.491 33 Q N 0.425 120.074 119.800 -0.251 0.000 2.181 33 Q HA -0.077 4.267 4.340 0.007 0.000 0.205 33 Q C 2.396 178.300 176.000 -0.161 0.000 0.980 33 Q CA 1.494 57.139 55.803 -0.263 0.000 0.862 33 Q CB -0.651 27.946 28.738 -0.236 0.000 0.905 33 Q HN 0.598 nan 8.270 nan 0.000 0.429 34 G N -1.022 107.649 108.800 -0.214 0.000 2.440 34 G HA2 -0.282 3.682 3.960 0.007 0.000 0.218 34 G HA3 -0.282 3.682 3.960 0.007 0.000 0.218 34 G C 0.858 175.636 174.900 -0.203 0.000 1.154 34 G CA 1.063 46.008 45.100 -0.260 0.000 0.767 34 G HN 0.420 nan 8.290 nan 0.000 0.552 35 Y N 0.484 120.742 120.300 -0.069 0.000 2.224 35 Y HA -0.048 4.506 4.550 0.006 0.000 0.289 35 Y C 3.006 178.873 175.900 -0.056 0.000 1.146 35 Y CA 0.601 58.673 58.100 -0.047 0.000 1.182 35 Y CB -0.684 37.764 38.460 -0.020 0.000 0.983 35 Y HN 0.056 nan 8.280 nan 0.000 0.524 36 V N -0.931 119.029 119.914 0.077 0.000 2.307 36 V HA -0.277 3.847 4.120 0.007 0.000 0.245 36 V C 2.204 178.321 176.094 0.038 0.000 1.045 36 V CA 2.334 64.650 62.300 0.027 0.000 1.024 36 V CB -1.109 30.700 31.823 -0.024 0.000 0.651 36 V HN 0.399 nan 8.190 nan 0.000 0.449 37 T N -0.532 114.025 114.554 0.005 0.000 2.720 37 T HA -0.276 4.079 4.350 0.007 0.000 0.268 37 T C 1.991 176.706 174.700 0.024 0.000 1.037 37 T CA 1.981 64.086 62.100 0.007 0.000 1.144 37 T CB -0.196 68.655 68.868 -0.029 0.000 0.864 37 T HN 0.366 nan 8.240 nan 0.000 0.444 38 K N 0.176 120.589 120.400 0.021 0.000 2.057 38 K HA 0.029 4.353 4.320 0.007 0.000 0.206 38 K C 2.089 178.719 176.600 0.050 0.000 1.050 38 K CA 0.668 56.976 56.287 0.036 0.000 0.935 38 K CB -0.292 32.238 32.500 0.050 0.000 0.715 38 K HN 0.110 nan 8.250 nan 0.000 0.439 39 L N 1.424 122.671 121.223 0.040 0.000 2.056 39 L HA -0.129 4.215 4.340 0.007 0.000 0.207 39 L C 1.457 178.399 176.870 0.119 0.000 1.078 39 L CA 1.736 56.580 54.840 0.006 0.000 0.749 39 L CB -0.627 41.331 42.059 -0.167 0.000 0.901 39 L HN 0.211 nan 8.230 nan 0.000 0.433 40 N N 0.077 118.879 118.700 0.169 0.000 2.166 40 N HA -0.134 4.610 4.740 0.007 0.000 0.186 40 N C 1.824 177.404 175.510 0.117 0.000 1.019 40 N CA 1.461 54.629 53.050 0.198 0.000 0.856 40 N CB -0.379 38.201 38.487 0.155 0.000 0.993 40 N HN 0.511 nan 8.380 nan 0.000 0.426 41 A N 1.004 123.872 122.820 0.080 0.000 1.877 41 A HA -0.003 4.321 4.320 0.007 0.000 0.216 41 A C 2.363 179.985 177.584 0.064 0.000 1.186 41 A CA 1.977 54.048 52.037 0.058 0.000 0.620 41 A CB -0.871 18.153 19.000 0.040 0.000 0.822 41 A HN 0.311 nan 8.150 nan 0.000 0.443 42 A N -0.306 122.557 122.820 0.072 0.000 1.972 42 A HA 0.178 4.502 4.320 0.007 0.000 0.219 42 A C 2.416 180.052 177.584 0.088 0.000 1.169 42 A CA 1.955 54.035 52.037 0.071 0.000 0.635 42 A CB -0.839 18.201 19.000 0.066 0.000 0.810 42 A HN 1.066 nan 8.150 nan 0.000 0.446 43 A N -1.320 121.575 122.820 0.124 0.000 2.014 43 A HA -0.090 4.234 4.320 0.007 0.000 0.218 43 A C 2.031 179.664 177.584 0.081 0.000 1.163 43 A CA 1.359 53.479 52.037 0.138 0.000 0.652 43 A CB -0.293 18.840 19.000 0.222 0.000 0.808 43 A HN 0.465 nan 8.150 nan 0.000 0.449 44 Q N -0.512 119.327 119.800 0.066 0.000 2.230 44 Q HA -0.067 4.278 4.340 0.007 0.000 0.202 44 Q C 1.854 177.876 176.000 0.038 0.000 0.963 44 Q CA 1.798 57.627 55.803 0.042 0.000 0.866 44 Q CB -0.791 27.968 28.738 0.036 0.000 0.931 44 Q HN 0.628 nan 8.270 nan 0.000 0.452 45 T N 1.044 115.623 114.554 0.043 0.000 2.985 45 T HA -0.032 4.322 4.350 0.007 0.000 0.266 45 T C 0.726 175.449 174.700 0.039 0.000 1.076 45 T CA 0.701 62.824 62.100 0.038 0.000 1.135 45 T CB 0.018 68.909 68.868 0.039 0.000 0.890 45 T HN 0.078 nan 8.240 nan 0.000 0.480 46 N N 0.680 119.409 118.700 0.048 0.000 2.607 46 N HA 0.157 4.902 4.740 0.007 0.000 0.271 46 N C 0.794 176.336 175.510 0.054 0.000 1.142 46 N CA -0.149 52.930 53.050 0.048 0.000 0.810 46 N CB 1.269 39.789 38.487 0.054 0.000 1.306 46 N HN 0.009 nan 8.380 nan 0.000 0.536 47 S N 1.561 117.285 115.700 0.040 0.000 2.447 47 S HA -0.078 4.397 4.470 0.007 0.000 0.233 47 S C 1.880 176.503 174.600 0.037 0.000 1.006 47 S CA 0.761 58.981 58.200 0.033 0.000 0.957 47 S CB -0.170 63.042 63.200 0.020 0.000 0.773 47 S HN 0.511 nan 8.310 nan 0.000 0.507 48 A N 2.148 124.993 122.820 0.042 0.000 1.972 48 A HA 0.101 4.425 4.320 0.007 0.000 0.219 48 A C 2.229 179.855 177.584 0.069 0.000 1.169 48 A CA 1.245 53.310 52.037 0.046 0.000 0.635 48 A CB -0.801 18.224 19.000 0.042 0.000 0.810 48 A HN 0.544 nan 8.150 nan 0.000 0.446 49 L N -0.939 120.340 121.223 0.093 0.000 2.046 49 L HA -0.203 4.141 4.340 0.007 0.000 0.208 49 L C 3.070 180.063 176.870 0.205 0.000 1.077 49 L CA 1.029 55.962 54.840 0.155 0.000 0.747 49 L CB -0.550 41.611 42.059 0.170 0.000 0.896 49 L HN 0.454 nan 8.230 nan 0.000 0.432 50 A N -0.050 122.837 122.820 0.113 0.000 2.024 50 A HA -0.200 4.125 4.320 0.007 0.000 0.220 50 A C 2.267 179.780 177.584 -0.119 0.000 1.164 50 A CA 2.163 54.192 52.037 -0.014 0.000 0.643 50 A CB -0.749 18.227 19.000 -0.039 0.000 0.806 50 A HN 0.547 nan 8.150 nan 0.000 0.451 51 T N -2.867 111.674 114.554 -0.022 0.000 3.065 51 T HA 0.205 4.560 4.350 0.007 0.000 0.252 51 T C 0.722 175.437 174.700 0.024 0.000 1.099 51 T CA -0.018 62.064 62.100 -0.029 0.000 1.063 51 T CB -0.072 68.791 68.868 -0.008 0.000 0.948 51 T HN 0.351 nan 8.240 nan 0.000 0.506 52 K N 2.919 123.382 120.400 0.104 0.000 2.237 52 K HA 0.381 4.705 4.320 0.007 0.000 0.270 52 K C 0.569 177.318 176.600 0.247 0.000 1.015 52 K CA -0.335 56.043 56.287 0.153 0.000 0.949 52 K CB 0.860 33.458 32.500 0.163 0.000 0.976 52 K HN 0.433 nan 8.250 nan 0.000 0.472 53 S N 2.191 118.004 115.700 0.187 0.000 2.614 53 S HA 0.134 4.608 4.470 0.007 0.000 0.265 53 S C 1.545 176.273 174.600 0.213 0.000 1.303 53 S CA -0.807 57.531 58.200 0.231 0.000 1.000 53 S CB 0.529 63.812 63.200 0.139 0.000 0.935 53 S HN 0.432 nan 8.310 nan 0.000 0.551 54 I N 1.391 122.082 120.570 0.201 0.000 2.151 54 I HA -0.189 3.985 4.170 0.007 0.000 0.243 54 I C 2.557 178.669 176.117 -0.008 0.000 1.080 54 I CA 1.825 63.150 61.300 0.042 0.000 1.339 54 I CB -1.700 36.358 38.000 0.097 0.000 1.039 54 I HN 0.808 nan 8.210 nan 0.000 0.409 55 E N 0.251 120.463 120.200 0.021 0.000 2.150 55 E HA -0.207 4.147 4.350 0.007 0.000 0.193 55 E C 2.057 178.626 176.600 -0.052 0.000 0.985 55 E CA 0.872 57.229 56.400 -0.071 0.000 0.814 55 E CB -0.051 29.623 29.700 -0.043 0.000 0.752 55 E HN 0.559 nan 8.360 nan 0.000 0.466 56 E N 0.633 120.837 120.200 0.007 0.000 2.077 56 E HA -0.177 4.177 4.350 0.007 0.000 0.193 56 E C 2.149 178.761 176.600 0.020 0.000 0.989 56 E CA 0.816 57.227 56.400 0.019 0.000 0.800 56 E CB -0.084 29.645 29.700 0.049 0.000 0.746 56 E HN 0.257 nan 8.360 nan 0.000 0.452 57 I N 1.000 121.581 120.570 0.018 0.000 2.226 57 I HA -0.290 3.884 4.170 0.007 0.000 0.245 57 I C 2.328 178.462 176.117 0.029 0.000 1.100 57 I CA 1.070 62.379 61.300 0.015 0.000 1.374 57 I CB -0.206 37.773 38.000 -0.036 0.000 1.057 57 I HN 0.106 nan 8.210 nan 0.000 0.413 58 I N 0.257 120.796 120.570 -0.051 0.000 2.208 58 I HA -0.295 3.879 4.170 0.007 0.000 0.245 58 I C 2.616 178.815 176.117 0.138 0.000 1.097 58 I CA 1.477 62.757 61.300 -0.033 0.000 1.363 58 I CB -0.362 37.488 38.000 -0.249 0.000 1.051 58 I HN 0.157 nan 8.210 nan 0.000 0.413 59 R N -0.169 120.348 120.500 0.029 0.000 2.153 59 R HA -0.066 4.279 4.340 0.007 0.000 0.218 59 R C 2.132 178.450 176.300 0.029 0.000 1.072 59 R CA 1.815 57.924 56.100 0.014 0.000 0.990 59 R CB -0.144 30.142 30.300 -0.024 0.000 0.889 59 R HN 0.508 nan 8.270 nan 0.000 0.452 60 T N -2.743 111.840 114.554 0.049 0.000 2.978 60 T HA 0.160 4.515 4.350 0.007 0.000 0.248 60 T C 0.605 175.334 174.700 0.048 0.000 1.018 60 T CA -0.307 61.814 62.100 0.036 0.000 1.026 60 T CB 0.493 69.379 68.868 0.031 0.000 1.032 60 T HN -0.140 nan 8.240 nan 0.000 0.485 61 E N 1.439 121.697 120.200 0.096 0.000 2.250 61 E HA 0.583 4.937 4.350 0.007 0.000 0.269 61 E C -0.539 176.125 176.600 0.106 0.000 1.018 61 E CA -0.428 56.034 56.400 0.104 0.000 0.873 61 E CB 1.781 31.555 29.700 0.124 0.000 1.134 61 E HN 0.408 nan 8.360 nan 0.000 0.403 62 K N -0.354 120.079 120.400 0.056 0.000 2.378 62 K HA 0.636 4.960 4.320 0.007 0.000 0.244 62 K C 0.219 176.862 176.600 0.071 0.000 1.039 62 K CA -0.513 55.763 56.287 -0.019 0.000 0.863 62 K CB 1.961 34.408 32.500 -0.088 0.000 1.326 62 K HN 0.706 nan 8.250 nan 0.000 0.460 63 G N 0.777 109.610 108.800 0.055 0.000 2.593 63 G HA2 -0.226 3.739 3.960 0.007 0.000 0.237 63 G HA3 -0.226 3.739 3.960 0.007 0.000 0.237 63 G C -2.070 172.932 174.900 0.170 0.000 1.312 63 G CA -0.331 44.828 45.100 0.098 0.000 0.896 63 G HN 0.437 nan 8.290 nan 0.000 0.574 64 P HA -0.035 nan 4.420 nan 0.000 0.216 64 P C 2.126 179.503 177.300 0.128 0.000 1.150 64 P CA 1.738 64.920 63.100 0.137 0.000 0.843 64 P CB 0.010 31.773 31.700 0.104 0.000 0.787 65 I N -1.823 118.816 120.570 0.114 0.000 2.286 65 I HA -0.172 4.002 4.170 0.007 0.000 0.245 65 I C 2.226 178.382 176.117 0.065 0.000 1.104 65 I CA 1.128 62.472 61.300 0.074 0.000 1.397 65 I CB -1.620 36.421 38.000 0.069 0.000 1.072 65 I HN -0.057 nan 8.210 nan 0.000 0.417 66 F N 2.919 122.864 119.950 -0.009 0.000 2.065 66 F HA -0.288 4.243 4.527 0.006 0.000 0.298 66 F C 2.320 178.104 175.800 -0.028 0.000 1.112 66 F CA 1.859 59.844 58.000 -0.024 0.000 1.212 66 F CB -0.437 38.556 39.000 -0.012 0.000 0.975 66 F HN 0.113 nan 8.300 nan 0.000 0.476 67 N N 1.020 119.797 118.700 0.128 0.000 2.137 67 N HA -0.213 4.531 4.740 0.007 0.000 0.190 67 N C 1.987 177.375 175.510 -0.203 0.000 1.017 67 N CA 1.918 54.977 53.050 0.015 0.000 0.859 67 N CB -0.713 37.889 38.487 0.192 0.000 1.002 67 N HN 0.396 nan 8.380 nan 0.000 0.428 68 L N 0.278 121.423 121.223 -0.130 0.000 2.027 68 L HA -0.077 4.267 4.340 0.007 0.000 0.206 68 L C 2.440 179.156 176.870 -0.256 0.000 1.074 68 L CA 1.276 56.032 54.840 -0.142 0.000 0.745 68 L CB -0.553 41.493 42.059 -0.022 0.000 0.898 68 L HN 0.119 nan 8.230 nan 0.000 0.433 69 A N -0.022 122.619 122.820 -0.297 0.000 1.898 69 A HA -0.080 4.244 4.320 0.007 0.000 0.216 69 A C 2.526 179.917 177.584 -0.321 0.000 1.181 69 A CA 1.531 53.383 52.037 -0.308 0.000 0.620 69 A CB -0.665 18.151 19.000 -0.305 0.000 0.819 69 A HN 0.381 nan 8.150 nan 0.000 0.442 70 A N -1.063 121.426 122.820 -0.550 0.000 1.902 70 A HA -0.180 4.144 4.320 0.007 0.000 0.217 70 A C 2.121 179.507 177.584 -0.330 0.000 1.181 70 A CA 1.643 53.347 52.037 -0.554 0.000 0.623 70 A CB -0.484 17.924 19.000 -0.986 0.000 0.818 70 A HN 0.472 nan 8.150 nan 0.000 0.443 71 Q N -0.340 119.232 119.800 -0.381 0.000 2.124 71 Q HA -0.106 4.238 4.340 0.007 0.000 0.202 71 Q C 2.116 178.069 176.000 -0.077 0.000 0.977 71 Q CA 1.300 56.894 55.803 -0.349 0.000 0.850 71 Q CB -0.435 27.666 28.738 -1.061 0.000 0.901 71 Q HN 0.785 nan 8.270 nan 0.000 0.429 72 I N -0.084 120.450 120.570 -0.061 0.000 2.179 72 I HA -0.276 3.898 4.170 0.007 0.000 0.242 72 I C 2.195 178.458 176.117 0.243 0.000 1.088 72 I CA 1.163 62.588 61.300 0.208 0.000 1.357 72 I CB -0.321 37.745 38.000 0.110 0.000 1.051 72 I HN 0.079 nan 8.210 nan 0.000 0.409 73 F N 2.000 121.931 119.950 -0.031 0.000 2.113 73 F HA -0.227 4.304 4.527 0.006 0.000 0.297 73 F C 2.310 178.075 175.800 -0.059 0.000 1.103 73 F CA 1.680 59.672 58.000 -0.013 0.000 1.248 73 F CB -0.297 38.647 39.000 -0.093 0.000 0.999 73 F HN 0.052 nan 8.300 nan 0.000 0.475 74 N N -0.105 118.547 118.700 -0.079 0.000 2.120 74 N HA -0.178 4.566 4.740 0.007 0.000 0.188 74 N C 1.601 176.734 175.510 -0.627 0.000 1.024 74 N CA 1.834 54.535 53.050 -0.582 0.000 0.852 74 N CB -0.784 36.785 38.487 -1.530 0.000 1.003 74 N HN 0.455 nan 8.380 nan 0.000 0.424 75 H N -0.413 118.405 119.070 -0.419 0.000 2.357 75 H HA 0.046 4.606 4.556 0.007 0.000 0.301 75 H C 1.949 176.960 175.328 -0.529 0.000 1.082 75 H CA 1.724 57.430 56.048 -0.570 0.000 1.342 75 H CB -0.330 28.747 29.762 -1.143 0.000 1.389 75 H HN 0.120 nan 8.280 nan 0.000 0.511 76 T N 0.341 114.876 114.554 -0.033 0.000 2.746 76 T HA -0.185 4.170 4.350 0.007 0.000 0.267 76 T C 1.691 176.404 174.700 0.021 0.000 1.039 76 T CA 1.267 63.492 62.100 0.208 0.000 1.142 76 T CB -0.478 68.525 68.868 0.223 0.000 0.866 76 T HN 0.196 nan 8.240 nan 0.000 0.444 77 F N 0.589 120.365 119.950 -0.290 0.000 2.161 77 F HA -0.121 4.409 4.527 0.006 0.000 0.300 77 F C 2.125 177.880 175.800 -0.075 0.000 1.089 77 F CA 1.041 58.898 58.000 -0.239 0.000 1.282 77 F CB -0.396 38.399 39.000 -0.340 0.000 1.010 77 F HN 0.193 nan 8.300 nan 0.000 0.485 78 Y N -0.743 119.473 120.300 -0.140 0.000 2.145 78 Y HA -0.253 4.301 4.550 0.006 0.000 0.286 78 Y C 1.929 177.812 175.900 -0.028 0.000 1.145 78 Y CA 1.700 59.711 58.100 -0.149 0.000 1.148 78 Y CB -1.139 37.132 38.460 -0.316 0.000 0.981 78 Y HN 0.151 nan 8.280 nan 0.000 0.507 79 W N 0.697 122.000 121.300 0.005 0.000 2.388 79 W HA -0.112 4.553 4.660 0.008 0.000 0.294 79 W C 2.216 178.739 176.519 0.007 0.000 1.212 79 W CA 0.983 58.318 57.345 -0.016 0.000 1.271 79 W CB -0.312 29.106 29.460 -0.070 0.000 1.126 79 W HN 0.054 nan 8.180 nan 0.000 0.535 80 E N 0.097 120.358 120.200 0.101 0.000 2.268 80 E HA -0.116 4.238 4.350 0.007 0.000 0.195 80 E C 1.857 178.376 176.600 -0.136 0.000 0.995 80 E CA 1.032 57.399 56.400 -0.055 0.000 0.836 80 E CB -0.167 29.408 29.700 -0.208 0.000 0.763 80 E HN 0.092 nan 8.360 nan 0.000 0.491 81 S N 0.094 115.699 115.700 -0.159 0.000 2.603 81 S HA 0.101 4.575 4.470 0.007 0.000 0.220 81 S C 0.648 175.105 174.600 -0.238 0.000 0.967 81 S CA 0.472 58.565 58.200 -0.178 0.000 0.920 81 S CB 0.157 63.349 63.200 -0.012 0.000 0.773 81 S HN 0.152 nan 8.310 nan 0.000 0.529 85 N N 1.228 119.863 118.700 -0.108 0.000 2.279 85 N HA 0.290 5.035 4.740 0.007 0.000 0.226 85 N C 0.859 176.337 175.510 -0.053 0.000 1.126 85 N CA 0.855 53.869 53.050 -0.061 0.000 0.846 85 N CB 1.493 39.962 38.487 -0.029 0.000 1.050 85 N HN 0.383 nan 8.380 nan 0.000 0.502 86 G N -0.718 108.022 108.800 -0.100 0.000 2.782 86 G HA2 0.635 4.599 3.960 0.007 0.000 0.201 86 G HA3 0.635 4.599 3.960 0.007 0.000 0.201 86 G C 0.308 175.173 174.900 -0.058 0.000 1.374 86 G CA 0.036 45.079 45.100 -0.095 0.000 1.039 86 G HN 0.324 nan 8.290 nan 0.000 0.576 87 G N -2.619 106.134 108.800 -0.078 0.000 2.757 87 G HA2 0.484 4.448 3.960 0.007 0.000 0.638 87 G HA3 0.484 4.448 3.960 0.007 0.000 0.638 87 G C 0.894 175.940 174.900 0.244 0.000 1.344 87 G CA 0.448 45.574 45.100 0.044 0.000 0.855 87 G HN 2.728 nan 8.290 nan 0.000 0.537 88 G N -0.696 108.243 108.800 0.231 0.000 2.601 88 G HA2 0.119 4.084 3.960 0.007 0.000 0.252 88 G HA3 0.119 4.084 3.960 0.007 0.000 0.252 88 G C 0.088 175.044 174.900 0.093 0.000 1.294 88 G CA 1.253 46.435 45.100 0.138 0.000 0.912 88 G HN 1.699 nan 8.290 nan 0.000 0.574 89 E N 1.439 121.460 120.200 -0.299 0.000 2.175 89 E HA 0.533 4.888 4.350 0.007 0.000 0.278 89 E C -1.804 174.278 176.600 -0.864 0.000 0.969 89 E CA -1.842 54.009 56.400 -0.915 0.000 0.796 89 E CB 1.500 30.707 29.700 -0.821 0.000 1.104 89 E HN 0.418 nan 8.360 nan 0.000 0.395 90 P HA 0.068 nan 4.420 nan 0.000 0.274 90 P C -0.552 176.419 177.300 -0.549 0.000 1.246 90 P CA -0.226 62.230 63.100 -1.072 0.000 0.795 90 P CB 1.087 31.973 31.700 -1.357 0.000 1.006 91 T N -3.985 110.373 114.554 -0.327 0.000 2.773 91 T HA 0.645 5.000 4.350 0.007 0.000 0.278 91 T C 0.647 175.266 174.700 -0.135 0.000 1.011 91 T CA 0.041 62.020 62.100 -0.200 0.000 1.014 91 T CB 0.922 69.709 68.868 -0.137 0.000 1.293 91 T HN 0.756 nan 8.240 nan 0.000 0.554 92 G N 0.851 109.597 108.800 -0.089 0.000 2.582 92 G HA2 -0.331 3.633 3.960 0.007 0.000 0.288 92 G HA3 -0.331 3.633 3.960 0.007 0.000 0.288 92 G C 0.747 175.619 174.900 -0.047 0.000 1.247 92 G CA 0.786 45.855 45.100 -0.053 0.000 0.972 92 G HN 0.963 nan 8.290 nan 0.000 0.557 93 K N -0.570 119.817 120.400 -0.022 0.000 2.044 93 K HA -0.047 4.277 4.320 0.007 0.000 0.210 93 K C 2.799 179.393 176.600 -0.009 0.000 1.049 93 K CA 2.167 58.451 56.287 -0.006 0.000 0.927 93 K CB -0.477 32.031 32.500 0.014 0.000 0.713 93 K HN 0.343 nan 8.250 nan 0.000 0.443 94 V N 0.923 120.827 119.914 -0.017 0.000 2.343 94 V HA -0.245 3.879 4.120 0.007 0.000 0.247 94 V C 2.347 178.388 176.094 -0.089 0.000 1.051 94 V CA 1.938 64.226 62.300 -0.021 0.000 1.036 94 V CB -0.643 31.184 31.823 0.006 0.000 0.654 94 V HN 0.411 nan 8.190 nan 0.000 0.451 95 A N 0.034 122.768 122.820 -0.144 0.000 1.902 95 A HA -0.259 4.066 4.320 0.007 0.000 0.217 95 A C 2.001 179.551 177.584 -0.056 0.000 1.181 95 A CA 2.071 54.019 52.037 -0.148 0.000 0.623 95 A CB -0.633 18.259 19.000 -0.181 0.000 0.818 95 A HN 0.543 nan 8.150 nan 0.000 0.443 96 D N -0.231 120.147 120.400 -0.038 0.000 2.117 96 D HA -0.128 4.516 4.640 0.007 0.000 0.197 96 D C 1.933 178.239 176.300 0.010 0.000 0.987 96 D CA 1.444 55.438 54.000 -0.010 0.000 0.829 96 D CB -0.387 40.408 40.800 -0.009 0.000 0.961 96 D HN 0.650 nan 8.370 nan 0.000 0.460 97 E N 0.150 120.358 120.200 0.013 0.000 2.107 97 E HA -0.054 4.300 4.350 0.007 0.000 0.191 97 E C 2.399 179.036 176.600 0.063 0.000 0.982 97 E CA 0.252 56.670 56.400 0.030 0.000 0.809 97 E CB 0.074 29.797 29.700 0.038 0.000 0.756 97 E HN 0.306 nan 8.360 nan 0.000 0.459 98 I N 1.799 122.410 120.570 0.068 0.000 2.226 98 I HA -0.262 3.913 4.170 0.007 0.000 0.245 98 I C 1.964 178.223 176.117 0.238 0.000 1.100 98 I CA 0.796 62.194 61.300 0.164 0.000 1.374 98 I CB -0.230 37.757 38.000 -0.022 0.000 1.057 98 I HN 0.066 nan 8.210 nan 0.000 0.413 99 N N 1.140 119.917 118.700 0.128 0.000 2.120 99 N HA -0.118 4.626 4.740 0.007 0.000 0.188 99 N C 1.851 177.416 175.510 0.092 0.000 1.024 99 N CA 1.591 54.712 53.050 0.119 0.000 0.852 99 N CB -0.395 38.131 38.487 0.065 0.000 1.003 99 N HN 0.337 nan 8.380 nan 0.000 0.424 100 A N -0.062 122.789 122.820 0.053 0.000 1.969 100 A HA 0.006 4.330 4.320 0.007 0.000 0.218 100 A C 2.384 179.955 177.584 -0.021 0.000 1.169 100 A CA 1.430 53.477 52.037 0.016 0.000 0.635 100 A CB -0.296 18.706 19.000 0.004 0.000 0.810 100 A HN 0.236 nan 8.150 nan 0.000 0.445 101 S N -1.817 113.851 115.700 -0.054 0.000 2.456 101 S HA 0.186 4.660 4.470 0.007 0.000 0.224 101 S C 0.943 175.303 174.600 -0.400 0.000 1.035 101 S CA 0.609 58.643 58.200 -0.277 0.000 0.940 101 S CB -0.192 62.736 63.200 -0.454 0.000 0.799 101 S HN 0.566 nan 8.310 nan 0.000 0.508 102 F N 0.309 120.308 119.950 0.081 0.000 2.728 102 F HA 0.393 4.925 4.527 0.008 0.000 0.314 102 F C 1.849 177.699 175.800 0.083 0.000 1.094 102 F CA 0.264 58.331 58.000 0.110 0.000 1.217 102 F CB 0.389 39.497 39.000 0.181 0.000 1.056 102 F HN 0.293 nan 8.300 nan 0.000 0.577 103 G N 0.542 109.461 108.800 0.198 0.000 2.579 103 G HA2 -0.264 3.700 3.960 0.007 0.000 0.222 103 G HA3 -0.264 3.700 3.960 0.007 0.000 0.222 103 G C 0.358 175.340 174.900 0.137 0.000 1.201 103 G CA 0.255 45.436 45.100 0.134 0.000 0.710 103 G HN 0.764 nan 8.290 nan 0.000 0.516 104 S N -1.330 114.478 115.700 0.179 0.000 2.588 104 S HA 0.651 5.126 4.470 0.007 0.000 0.269 104 S C 0.306 175.020 174.600 0.190 0.000 1.157 104 S CA 0.368 58.661 58.200 0.155 0.000 0.824 104 S CB 1.252 64.516 63.200 0.107 0.000 1.126 104 S HN 1.237 nan 8.310 nan 0.000 0.464 105 F N 1.921 121.894 119.950 0.037 0.000 2.134 105 F HA 0.103 4.636 4.527 0.010 0.000 0.299 105 F C 2.484 178.295 175.800 0.018 0.000 1.097 105 F CA 2.119 60.138 58.000 0.031 0.000 1.264 105 F CB -0.853 38.108 39.000 -0.065 0.000 1.001 105 F HN 0.843 nan 8.300 nan 0.000 0.479 106 A N 0.238 123.044 122.820 -0.024 0.000 1.908 106 A HA -0.235 4.089 4.320 0.007 0.000 0.218 106 A C 2.287 179.754 177.584 -0.195 0.000 1.181 106 A CA 2.011 53.960 52.037 -0.147 0.000 0.627 106 A CB -0.711 18.274 19.000 -0.025 0.000 0.818 106 A HN 0.465 nan 8.150 nan 0.000 0.445 107 K N -1.617 118.741 120.400 -0.070 0.000 2.057 107 K HA -0.086 4.239 4.320 0.007 0.000 0.206 107 K C 1.793 178.341 176.600 -0.088 0.000 1.050 107 K CA 1.445 57.720 56.287 -0.019 0.000 0.935 107 K CB -0.332 32.228 32.500 0.101 0.000 0.715 107 K HN 0.548 nan 8.250 nan 0.000 0.439 108 F N 2.550 122.301 119.950 -0.333 0.000 2.102 108 F HA -0.205 4.330 4.527 0.014 0.000 0.298 108 F C 2.159 177.671 175.800 -0.480 0.000 1.105 108 F CA 1.615 59.198 58.000 -0.695 0.000 1.239 108 F CB -0.243 38.204 39.000 -0.921 0.000 0.991 108 F HN -0.184 nan 8.300 nan 0.000 0.474 109 K N 0.062 119.824 120.400 -1.064 0.000 2.103 109 K HA -0.278 4.046 4.320 0.007 0.000 0.207 109 K C 2.169 178.449 176.600 -0.533 0.000 1.048 109 K CA 1.824 57.416 56.287 -1.157 0.000 0.930 109 K CB -0.323 31.368 32.500 -1.348 0.000 0.716 109 K HN 0.393 nan 8.250 nan 0.000 0.444 110 E N 1.042 121.022 120.200 -0.366 0.000 2.072 110 E HA -0.204 4.151 4.350 0.007 0.000 0.191 110 E C 1.823 178.369 176.600 -0.090 0.000 0.985 110 E CA 1.628 57.927 56.400 -0.167 0.000 0.801 110 E CB -0.034 29.597 29.700 -0.115 0.000 0.750 110 E HN 0.395 nan 8.360 nan 0.000 0.452 111 E N -1.057 119.081 120.200 -0.105 0.000 2.047 111 E HA -0.183 4.171 4.350 0.007 0.000 0.191 111 E C 1.871 178.475 176.600 0.007 0.000 0.987 111 E CA 1.100 57.494 56.400 -0.009 0.000 0.799 111 E CB -0.295 29.452 29.700 0.077 0.000 0.752 111 E HN 0.379 nan 8.360 nan 0.000 0.449 112 F N 1.250 121.070 119.950 -0.216 0.000 2.134 112 F HA -0.175 4.357 4.527 0.007 0.000 0.299 112 F C 2.348 178.137 175.800 -0.018 0.000 1.097 112 F CA 1.826 59.756 58.000 -0.118 0.000 1.264 112 F CB -0.537 38.306 39.000 -0.262 0.000 1.001 112 F HN -0.029 nan 8.300 nan 0.000 0.479 113 T N 0.790 115.527 114.554 0.306 0.000 2.652 113 T HA -0.212 4.142 4.350 0.007 0.000 0.267 113 T C 1.702 176.419 174.700 0.027 0.000 1.039 113 T CA 1.755 64.001 62.100 0.244 0.000 1.153 113 T CB -0.400 68.627 68.868 0.265 0.000 0.863 113 T HN 0.234 nan 8.240 nan 0.000 0.428 114 N N 0.742 119.445 118.700 0.006 0.000 2.166 114 N HA -0.040 4.704 4.740 0.007 0.000 0.186 114 N C 1.920 177.404 175.510 -0.043 0.000 1.019 114 N CA 0.596 53.637 53.050 -0.015 0.000 0.856 114 N CB -0.672 37.813 38.487 -0.003 0.000 0.993 114 N HN 0.201 nan 8.380 nan 0.000 0.426 115 V N 1.319 121.183 119.914 -0.084 0.000 2.358 115 V HA -0.145 3.979 4.120 0.007 0.000 0.246 115 V C 2.356 178.356 176.094 -0.156 0.000 1.047 115 V CA 1.740 63.978 62.300 -0.104 0.000 1.035 115 V CB -0.853 30.893 31.823 -0.129 0.000 0.658 115 V HN 0.284 nan 8.190 nan 0.000 0.452 116 A N -0.361 122.275 122.820 -0.307 0.000 1.898 116 A HA -0.137 4.187 4.320 0.007 0.000 0.216 116 A C 2.337 179.820 177.584 -0.169 0.000 1.181 116 A CA 2.004 53.838 52.037 -0.338 0.000 0.620 116 A CB -0.590 18.116 19.000 -0.491 0.000 0.819 116 A HN 0.337 nan 8.150 nan 0.000 0.442 117 V N -0.438 119.406 119.914 -0.117 0.000 2.453 117 V HA -0.075 4.050 4.120 0.007 0.000 0.247 117 V C 2.582 178.664 176.094 -0.021 0.000 1.048 117 V CA 1.759 64.015 62.300 -0.074 0.000 1.049 117 V CB -0.944 30.849 31.823 -0.051 0.000 0.672 117 V HN 0.610 nan 8.190 nan 0.000 0.457 118 G N -1.785 107.014 108.800 -0.003 0.000 2.777 118 G HA2 -0.111 3.854 3.960 0.007 0.000 0.211 118 G HA3 -0.111 3.854 3.960 0.007 0.000 0.211 118 G C 0.507 175.447 174.900 0.066 0.000 1.149 118 G CA -0.185 44.932 45.100 0.028 0.000 0.785 118 G HN 0.591 nan 8.290 nan 0.000 0.536 119 H N 0.018 119.078 119.070 -0.017 0.000 3.107 119 H HA 0.198 4.757 4.556 0.006 0.000 0.301 119 H C -0.691 174.682 175.328 0.075 0.000 0.981 119 H CA -0.563 55.495 56.048 0.017 0.000 1.443 119 H CB -0.015 29.727 29.762 -0.034 0.000 1.479 119 H HN 0.007 nan 8.280 nan 0.000 0.564 120 F N 5.460 125.162 119.950 -0.412 0.000 2.410 120 F HA 0.401 4.928 4.527 -0.000 0.000 0.348 120 F C 1.047 176.749 175.800 -0.163 0.000 1.106 120 F CA 1.065 58.925 58.000 -0.232 0.000 1.163 120 F CB 0.109 38.986 39.000 -0.205 0.000 1.129 120 F HN 0.927 nan 8.300 nan 0.000 0.516 121 G N 3.240 111.590 108.800 -0.751 0.000 2.593 121 G HA2 -0.183 3.782 3.960 0.007 0.000 0.237 121 G HA3 -0.183 3.782 3.960 0.007 0.000 0.237 121 G C -0.768 173.898 174.900 -0.390 0.000 1.312 121 G CA -0.480 44.296 45.100 -0.539 0.000 0.896 121 G HN 0.846 nan 8.290 nan 0.000 0.574 122 S N 0.500 115.800 115.700 -0.666 0.000 2.565 122 S HA 0.731 5.205 4.470 0.007 0.000 0.274 122 S C 0.789 174.946 174.600 -0.740 0.000 1.309 122 S CA 0.835 58.384 58.200 -1.085 0.000 1.043 122 S CB 1.111 63.086 63.200 -2.043 0.000 0.939 122 S HN 2.126 nan 8.310 nan 0.000 0.504 123 G N 1.050 109.515 108.800 -0.558 0.000 2.341 123 G HA2 0.511 4.475 3.960 0.007 0.000 0.299 123 G HA3 0.511 4.475 3.960 0.007 0.000 0.299 123 G C -2.618 172.000 174.900 -0.470 0.000 1.274 123 G CA -0.875 44.036 45.100 -0.315 0.000 0.853 123 G HN 0.573 nan 8.290 nan 0.000 0.493 124 W N -0.227 120.872 121.300 -0.335 0.000 3.129 124 W HA 0.713 5.379 4.660 0.010 0.000 0.333 124 W C 0.031 176.300 176.519 -0.416 0.000 1.141 124 W CA -0.456 56.668 57.345 -0.368 0.000 1.224 124 W CB 2.382 31.678 29.460 -0.273 0.000 1.393 124 W HN 0.875 nan 8.180 nan 0.000 0.499 125 A N 2.305 124.924 122.820 -0.336 0.000 2.305 125 A HA 0.880 5.204 4.320 0.007 0.000 0.322 125 A C -1.722 175.738 177.584 -0.207 0.000 1.187 125 A CA -0.387 51.419 52.037 -0.385 0.000 0.825 125 A CB 0.486 18.967 19.000 -0.865 0.000 1.164 125 A HN 0.649 nan 8.150 nan 0.000 0.498 126 W N 1.057 122.462 121.300 0.175 0.000 2.950 126 W HA 0.578 5.242 4.660 0.007 0.000 0.340 126 W C -0.770 176.130 176.519 0.634 0.000 1.139 126 W CA -0.627 56.990 57.345 0.454 0.000 1.188 126 W CB 1.843 31.528 29.460 0.376 0.000 1.426 126 W HN 0.537 nan 8.180 nan 0.000 0.531 127 L N 4.307 126.076 121.223 0.910 0.000 2.282 127 L HA 0.799 5.144 4.340 0.007 0.000 0.288 127 L C -0.421 176.790 176.870 0.569 0.000 1.033 127 L CA -0.832 54.452 54.840 0.739 0.000 0.807 127 L CB 0.655 43.096 42.059 0.638 0.000 1.209 127 L HN 0.329 nan 8.230 nan 0.000 0.423 128 V N 1.993 122.161 119.914 0.422 0.000 3.074 128 V HA 0.684 4.808 4.120 0.007 0.000 0.314 128 V C -0.871 175.320 176.094 0.162 0.000 1.117 128 V CA -1.034 61.397 62.300 0.217 0.000 1.014 128 V CB 1.827 33.651 31.823 0.002 0.000 1.057 128 V HN 0.843 nan 8.190 nan 0.000 0.438 129 K N 1.585 122.035 120.400 0.084 0.000 2.274 129 K HA 0.346 4.671 4.320 0.007 0.000 0.262 129 K C -0.921 175.674 176.600 -0.008 0.000 0.961 129 K CA -0.495 55.825 56.287 0.055 0.000 0.833 129 K CB 1.493 34.035 32.500 0.069 0.000 1.102 129 K HN 0.974 nan 8.250 nan 0.000 0.436 130 D N 3.419 123.808 120.400 -0.018 0.000 2.338 130 D HA -0.025 4.619 4.640 0.007 0.000 0.255 130 D C 0.778 177.061 176.300 -0.027 0.000 1.237 130 D CA 0.065 54.040 54.000 -0.042 0.000 0.883 130 D CB 1.438 42.216 40.800 -0.038 0.000 1.087 130 D HN 0.716 nan 8.370 nan 0.000 0.485 131 T N 1.150 115.684 114.554 -0.033 0.000 3.113 131 T HA -0.039 4.315 4.350 0.007 0.000 0.256 131 T C 1.228 175.917 174.700 -0.017 0.000 1.131 131 T CA 0.198 62.286 62.100 -0.019 0.000 1.074 131 T CB 0.101 68.958 68.868 -0.019 0.000 0.944 131 T HN 0.219 nan 8.240 nan 0.000 0.516 132 N N 2.389 121.075 118.700 -0.023 0.000 2.135 132 N HA -0.046 4.698 4.740 0.007 0.000 0.186 132 N C 2.113 177.614 175.510 -0.015 0.000 1.027 132 N CA 1.816 54.854 53.050 -0.019 0.000 0.849 132 N CB -0.295 38.179 38.487 -0.022 0.000 1.002 132 N HN 0.705 nan 8.380 nan 0.000 0.425 133 S N -1.515 114.174 115.700 -0.017 0.000 2.511 133 S HA 0.304 4.778 4.470 0.007 0.000 0.214 133 S C 1.480 176.072 174.600 -0.014 0.000 0.997 133 S CA 0.579 58.769 58.200 -0.017 0.000 0.908 133 S CB 0.626 63.814 63.200 -0.021 0.000 0.803 133 S HN 0.393 nan 8.310 nan 0.000 0.504 134 G N 1.594 110.387 108.800 -0.011 0.000 2.189 134 G HA2 -0.348 3.616 3.960 0.007 0.000 0.267 134 G HA3 -0.348 3.616 3.960 0.007 0.000 0.267 134 G C 0.012 174.906 174.900 -0.009 0.000 0.975 134 G CA 0.640 45.737 45.100 -0.004 0.000 0.644 134 G HN 0.772 nan 8.290 nan 0.000 0.537 135 K N 0.614 120.999 120.400 -0.026 0.000 2.298 135 K HA 0.577 4.901 4.320 0.007 0.000 0.280 135 K C 0.858 177.433 176.600 -0.042 0.000 1.032 135 K CA -0.672 55.582 56.287 -0.054 0.000 0.958 135 K CB 0.191 32.647 32.500 -0.074 0.000 0.978 135 K HN 0.230 nan 8.250 nan 0.000 0.472 136 L N 4.118 125.302 121.223 -0.066 0.000 2.375 136 L HA 0.383 4.727 4.340 0.007 0.000 0.271 136 L C -0.002 176.852 176.870 -0.028 0.000 1.107 136 L CA -0.377 54.483 54.840 0.032 0.000 0.806 136 L CB 1.011 43.172 42.059 0.169 0.000 1.146 136 L HN 0.640 nan 8.230 nan 0.000 0.447 137 K N 1.424 121.973 120.400 0.249 0.000 2.502 137 K HA 0.494 4.818 4.320 0.007 0.000 0.257 137 K C -1.369 175.607 176.600 0.626 0.000 0.938 137 K CA -0.849 55.651 56.287 0.356 0.000 0.819 137 K CB 2.906 35.528 32.500 0.204 0.000 1.333 137 K HN 0.185 nan 8.250 nan 0.000 0.434 138 V N 2.576 122.913 119.914 0.706 0.000 2.530 138 V HA 0.195 4.320 4.120 0.007 0.000 0.282 138 V C -0.893 175.498 176.094 0.495 0.000 1.048 138 V CA -0.105 62.564 62.300 0.615 0.000 0.997 138 V CB 0.191 32.311 31.823 0.495 0.000 0.987 138 V HN 0.644 nan 8.190 nan 0.000 0.477 139 Y N 4.625 125.119 120.300 0.323 0.000 2.433 139 Y HA 0.496 5.051 4.550 0.009 0.000 0.337 139 Y C -0.303 175.776 175.900 0.298 0.000 1.026 139 Y CA -0.881 57.365 58.100 0.243 0.000 1.037 139 Y CB 1.746 40.312 38.460 0.177 0.000 1.245 139 Y HN 0.731 nan 8.280 nan 0.000 0.443 140 Q N 3.289 122.964 119.800 -0.210 0.000 2.306 140 Q HA 0.768 5.113 4.340 0.007 0.000 0.265 140 Q C -1.203 174.654 176.000 -0.238 0.000 1.022 140 Q CA -0.955 54.799 55.803 -0.082 0.000 0.853 140 Q CB 2.705 31.428 28.738 -0.025 0.000 1.327 140 Q HN 0.683 nan 8.270 nan 0.000 0.449 141 T N -1.501 113.111 114.554 0.097 0.000 2.924 141 T HA 0.453 4.807 4.350 0.007 0.000 0.291 141 T C -1.057 173.800 174.700 0.262 0.000 1.045 141 T CA -0.700 61.505 62.100 0.175 0.000 1.015 141 T CB 1.563 70.621 68.868 0.316 0.000 1.103 141 T HN 0.710 nan 8.240 nan 0.000 0.496 142 H N 0.376 119.588 119.070 0.237 0.000 2.492 142 H HA 0.463 5.022 4.556 0.005 0.000 0.345 142 H C 0.416 175.934 175.328 0.317 0.000 1.136 142 H CA 0.470 56.696 56.048 0.297 0.000 1.202 142 H CB 0.737 30.647 29.762 0.246 0.000 1.524 142 H HN 0.910 nan 8.280 nan 0.000 0.506 143 D N 2.134 122.462 120.400 -0.120 0.000 4.072 143 D HA -0.324 4.320 4.640 0.007 0.000 0.146 143 D C 0.732 177.459 176.300 0.712 0.000 0.777 143 D CA 2.286 56.389 54.000 0.171 0.000 1.099 143 D CB -1.219 39.647 40.800 0.110 0.000 0.497 143 D HN 0.607 nan 8.370 nan 0.000 0.483 144 A N 1.545 124.696 122.820 0.551 0.000 2.348 144 A HA 0.495 4.819 4.320 0.007 0.000 0.224 144 A C 1.215 178.999 177.584 0.333 0.000 1.227 144 A CA 1.022 53.312 52.037 0.422 0.000 0.885 144 A CB -0.174 18.973 19.000 0.246 0.000 0.933 144 A HN 0.583 nan 8.150 nan 0.000 0.506 145 G N -0.655 108.390 108.800 0.408 0.000 2.257 145 G HA2 0.224 4.188 3.960 0.007 0.000 0.235 145 G HA3 0.224 4.188 3.960 0.007 0.000 0.235 145 G C -0.119 174.895 174.900 0.191 0.000 1.225 145 G CA 0.779 46.081 45.100 0.337 0.000 0.878 145 G HN 0.661 nan 8.290 nan 0.000 0.505 146 C N 4.764 124.129 119.300 0.108 0.000 2.535 146 C HA 0.633 5.097 4.460 0.007 0.000 0.319 146 C C -1.305 173.513 174.990 -0.286 0.000 1.171 146 C CA -1.633 57.285 59.018 -0.168 0.000 1.394 146 C CB 1.728 29.330 27.740 -0.230 0.000 1.990 146 C HN 0.591 nan 8.230 nan 0.000 0.466 147 P HA -0.079 nan 4.420 nan 0.000 0.221 147 P C 1.392 178.440 177.300 -0.420 0.000 1.145 147 P CA 1.310 64.077 63.100 -0.555 0.000 0.795 147 P CB 0.014 31.193 31.700 -0.868 0.000 0.775 148 L N -0.880 120.079 121.223 -0.441 0.000 2.353 148 L HA -0.114 4.230 4.340 0.007 0.000 0.220 148 L C 2.152 178.897 176.870 -0.209 0.000 1.133 148 L CA 1.881 56.510 54.840 -0.351 0.000 0.798 148 L CB -1.477 40.289 42.059 -0.488 0.000 0.922 148 L HN 0.182 nan 8.230 nan 0.000 0.445 149 T N -4.243 110.226 114.554 -0.142 0.000 3.085 149 T HA 0.021 4.375 4.350 0.007 0.000 0.263 149 T C 0.806 175.454 174.700 -0.087 0.000 1.127 149 T CA 0.136 62.193 62.100 -0.072 0.000 1.103 149 T CB 0.001 68.858 68.868 -0.019 0.000 0.921 149 T HN 0.080 nan 8.240 nan 0.000 0.510 150 E N 2.884 123.010 120.200 -0.124 0.000 2.242 150 E HA 0.397 4.751 4.350 0.007 0.000 0.275 150 E C -2.525 173.998 176.600 -0.128 0.000 1.002 150 E CA -2.960 53.369 56.400 -0.119 0.000 0.841 150 E CB 0.935 30.538 29.700 -0.161 0.000 1.109 150 E HN 0.267 nan 8.360 nan 0.000 0.394 151 P HA 0.130 nan 4.420 nan 0.000 0.275 151 P C -0.806 176.435 177.300 -0.097 0.000 1.227 151 P CA -0.157 62.892 63.100 -0.084 0.000 0.781 151 P CB 0.202 31.867 31.700 -0.059 0.000 0.906 152 N N -0.184 118.464 118.700 -0.087 0.000 2.758 152 N HA -0.157 4.587 4.740 0.007 0.000 0.248 152 N C -0.742 174.705 175.510 -0.105 0.000 1.076 152 N CA 0.131 53.134 53.050 -0.078 0.000 0.696 152 N CB -1.600 36.851 38.487 -0.059 0.000 0.979 152 N HN 0.427 nan 8.380 nan 0.000 0.550 153 L N 0.267 121.404 121.223 -0.142 0.000 2.404 153 L HA 0.376 4.720 4.340 0.007 0.000 0.272 153 L C -0.411 176.352 176.870 -0.179 0.000 0.980 153 L CA -0.621 54.101 54.840 -0.197 0.000 0.836 153 L CB 1.841 43.701 42.059 -0.332 0.000 1.238 153 L HN 0.096 nan 8.230 nan 0.000 0.408 154 K N 6.343 126.676 120.400 -0.111 0.000 2.274 154 K HA 0.528 4.852 4.320 0.007 0.000 0.262 154 K C -2.514 174.070 176.600 -0.027 0.000 0.961 154 K CA -1.696 54.560 56.287 -0.053 0.000 0.833 154 K CB 1.869 34.381 32.500 0.020 0.000 1.102 154 K HN 0.167 nan 8.250 nan 0.000 0.436 155 P HA 0.071 nan 4.420 nan 0.000 0.276 155 P C -0.229 177.270 177.300 0.331 0.000 1.230 155 P CA -0.129 62.964 63.100 -0.012 0.000 0.776 155 P CB 1.097 32.548 31.700 -0.415 0.000 0.888 156 L N 1.603 123.143 121.223 0.529 0.000 2.653 156 L HA 0.353 4.698 4.340 0.007 0.000 0.230 156 L C 0.620 177.914 176.870 0.707 0.000 1.055 156 L CA 0.264 55.458 54.840 0.590 0.000 0.880 156 L CB 0.256 42.555 42.059 0.400 0.000 1.195 156 L HN 0.286 nan 8.230 nan 0.000 0.492 157 L N -1.066 120.655 121.223 0.830 0.000 2.556 157 L HA 0.575 4.920 4.340 0.007 0.000 0.257 157 L C -1.078 176.171 176.870 0.632 0.000 0.955 157 L CA 0.123 55.343 54.840 0.633 0.000 0.850 157 L CB 2.442 44.728 42.059 0.377 0.000 1.398 157 L HN -0.188 nan 8.230 nan 0.000 0.412 158 T N 2.584 117.381 114.554 0.404 0.000 2.916 158 T HA 0.557 4.911 4.350 0.007 0.000 0.305 158 T C -1.840 172.888 174.700 0.046 0.000 1.119 158 T CA -0.368 61.713 62.100 -0.032 0.000 1.008 158 T CB 1.086 69.429 68.868 -0.874 0.000 1.129 158 T HN 0.822 nan 8.240 nan 0.000 0.480 159 C N 4.231 123.372 119.300 -0.264 0.000 2.340 159 C HA 0.640 5.104 4.460 0.007 0.000 0.323 159 C C -0.325 174.370 174.990 -0.491 0.000 1.260 159 C CA -0.757 57.924 59.018 -0.562 0.000 1.464 159 C CB 0.168 27.128 27.740 -1.300 0.000 2.156 159 C HN 0.955 nan 8.230 nan 0.000 0.476 160 D N 3.124 123.060 120.400 -0.774 0.000 2.371 160 D HA 0.204 4.848 4.640 0.007 0.000 0.256 160 D C 0.900 176.809 176.300 -0.652 0.000 1.193 160 D CA 0.130 53.355 54.000 -1.290 0.000 0.881 160 D CB 1.274 40.971 40.800 -1.838 0.000 1.143 160 D HN 0.620 nan 8.370 nan 0.000 0.473 161 V N 1.244 120.804 119.914 -0.591 0.000 3.276 161 V HA 0.360 4.485 4.120 0.007 0.000 0.319 161 V C 0.292 176.279 176.094 -0.179 0.000 1.427 161 V CA -0.963 61.210 62.300 -0.212 0.000 1.102 161 V CB -1.117 30.600 31.823 -0.177 0.000 1.020 161 V HN 0.292 nan 8.190 nan 0.000 0.456 162 W N 1.979 122.843 121.300 -0.728 0.000 2.293 162 W HA 0.227 4.892 4.660 0.008 0.000 0.342 162 W C 1.608 177.637 176.519 -0.817 0.000 1.274 162 W CA 0.411 57.295 57.345 -0.767 0.000 1.290 162 W CB 0.210 29.006 29.460 -1.107 0.000 1.176 162 W HN 0.273 nan 8.180 nan 0.000 0.570 163 E N 0.613 120.491 120.200 -0.538 0.000 2.153 163 E HA -0.270 4.084 4.350 0.007 0.000 0.194 163 E C 1.995 178.126 176.600 -0.782 0.000 0.988 163 E CA 1.541 57.453 56.400 -0.813 0.000 0.811 163 E CB -0.282 29.113 29.700 -0.508 0.000 0.746 163 E HN 0.647 nan 8.360 nan 0.000 0.466 164 H N -0.478 118.321 119.070 -0.452 0.000 2.489 164 H HA 0.114 4.676 4.556 0.009 0.000 0.293 164 H C 1.837 176.812 175.328 -0.588 0.000 1.066 164 H CA 0.853 56.615 56.048 -0.478 0.000 1.305 164 H CB -0.032 29.318 29.762 -0.687 0.000 1.386 164 H HN 0.111 nan 8.280 nan 0.000 0.551 165 A N 1.200 123.572 122.820 -0.747 0.000 2.067 165 A HA -0.122 4.202 4.320 0.007 0.000 0.219 165 A C 1.575 179.007 177.584 -0.253 0.000 1.158 165 A CA 1.208 52.958 52.037 -0.479 0.000 0.661 165 A CB -0.657 18.094 19.000 -0.415 0.000 0.801 165 A HN 0.767 nan 8.150 nan 0.000 0.452 166 Y N -7.225 112.832 120.300 -0.406 0.000 2.590 166 Y HA 0.409 4.966 4.550 0.011 0.000 0.263 166 Y C 1.425 177.314 175.900 -0.019 0.000 1.069 166 Y CA -0.687 57.214 58.100 -0.332 0.000 1.242 166 Y CB -0.297 37.620 38.460 -0.906 0.000 1.357 166 Y HN 0.035 nan 8.280 nan 0.000 0.556 167 Y N 1.233 121.350 120.300 -0.305 0.000 2.352 167 Y HA -0.098 4.455 4.550 0.005 0.000 0.292 167 Y C 2.193 178.084 175.900 -0.015 0.000 1.136 167 Y CA 1.691 59.695 58.100 -0.159 0.000 1.227 167 Y CB 0.091 38.400 38.460 -0.252 0.000 0.991 167 Y HN 0.100 nan 8.280 nan 0.000 0.545 168 V N -0.294 119.682 119.914 0.102 0.000 2.295 168 V HA -0.277 3.847 4.120 0.007 0.000 0.246 168 V C 1.629 177.713 176.094 -0.017 0.000 1.049 168 V CA 2.255 64.596 62.300 0.069 0.000 1.024 168 V CB -0.432 31.449 31.823 0.097 0.000 0.648 168 V HN 0.301 nan 8.190 nan 0.000 0.447 169 D N -1.884 118.496 120.400 -0.034 0.000 2.240 169 D HA -0.005 4.639 4.640 0.007 0.000 0.206 169 D C 1.643 177.609 176.300 -0.555 0.000 0.963 169 D CA 1.053 54.886 54.000 -0.279 0.000 0.863 169 D CB 0.077 40.685 40.800 -0.319 0.000 0.973 169 D HN 0.580 nan 8.370 nan 0.000 0.501 170 Y N 0.319 120.624 120.300 0.008 0.000 2.426 170 Y HA 0.153 4.707 4.550 0.007 0.000 0.249 170 Y C 1.151 176.960 175.900 -0.152 0.000 1.103 170 Y CA -0.417 57.681 58.100 -0.003 0.000 1.256 170 Y CB 0.571 39.092 38.460 0.101 0.000 1.208 170 Y HN -0.342 nan 8.280 nan 0.000 0.519 171 K N 0.401 120.604 120.400 -0.329 0.000 1.824 171 K HA -0.384 3.940 4.320 0.007 0.000 0.120 171 K C 0.888 177.022 176.600 -0.778 0.000 1.268 171 K CA 2.048 57.695 56.287 -1.068 0.000 0.420 171 K CB -1.621 30.541 32.500 -0.563 0.000 0.586 171 K HN 0.606 nan 8.250 nan 0.000 0.907 172 N N 1.849 120.354 118.700 -0.325 0.000 2.550 172 N HA -0.080 4.664 4.740 0.007 0.000 0.186 172 N C 0.276 175.858 175.510 0.119 0.000 1.110 172 N CA 0.907 54.010 53.050 0.087 0.000 0.912 172 N CB 0.043 38.598 38.487 0.114 0.000 0.968 172 N HN 0.309 nan 8.380 nan 0.000 0.448 173 D N 1.015 121.461 120.400 0.076 0.000 2.558 173 D HA 0.075 4.719 4.640 0.007 0.000 0.221 173 D C 0.694 176.956 176.300 -0.062 0.000 1.143 173 D CA -0.193 53.837 54.000 0.050 0.000 1.010 173 D CB 0.078 40.941 40.800 0.105 0.000 1.068 173 D HN 0.234 nan 8.370 nan 0.000 0.511 174 R N 1.934 122.310 120.500 -0.207 0.000 2.115 174 R HA -0.109 4.235 4.340 0.007 0.000 0.230 174 R C 1.783 177.909 176.300 -0.289 0.000 1.111 174 R CA 1.123 56.897 56.100 -0.544 0.000 0.976 174 R CB 0.158 30.125 30.300 -0.555 0.000 0.870 174 R HN 0.367 nan 8.270 nan 0.000 0.445 175 A N 0.923 123.652 122.820 -0.152 0.000 1.883 175 A HA -0.177 4.147 4.320 0.007 0.000 0.217 175 A C 2.340 179.861 177.584 -0.105 0.000 1.186 175 A CA 1.880 53.860 52.037 -0.095 0.000 0.624 175 A CB -0.786 18.194 19.000 -0.034 0.000 0.822 175 A HN 0.504 nan 8.150 nan 0.000 0.444 176 A N -1.495 121.270 122.820 -0.092 0.000 1.933 176 A HA -0.098 4.226 4.320 0.007 0.000 0.218 176 A C 2.143 179.494 177.584 -0.388 0.000 1.175 176 A CA 1.731 53.714 52.037 -0.090 0.000 0.628 176 A CB -0.805 18.262 19.000 0.111 0.000 0.814 176 A HN 0.865 nan 8.150 nan 0.000 0.444 177 Y N 0.615 120.433 120.300 -0.802 0.000 2.181 177 Y HA -0.142 4.410 4.550 0.003 0.000 0.288 177 Y C 2.136 177.769 175.900 -0.445 0.000 1.146 177 Y CA 1.798 59.287 58.100 -1.018 0.000 1.164 177 Y CB -0.493 37.464 38.460 -0.839 0.000 0.982 177 Y HN 0.038 nan 8.280 nan 0.000 0.515 178 V N 0.997 120.562 119.914 -0.580 0.000 2.427 178 V HA -0.264 3.861 4.120 0.007 0.000 0.248 178 V C 2.386 178.344 176.094 -0.227 0.000 1.051 178 V CA 1.940 63.924 62.300 -0.527 0.000 1.048 178 V CB -0.629 31.002 31.823 -0.320 0.000 0.666 178 V HN 0.411 nan 8.190 nan 0.000 0.456 179 Q N -0.274 119.493 119.800 -0.054 0.000 2.124 179 Q HA -0.174 4.170 4.340 0.007 0.000 0.202 179 Q C 2.379 178.427 176.000 0.080 0.000 0.977 179 Q CA 2.102 57.991 55.803 0.142 0.000 0.850 179 Q CB -0.856 27.940 28.738 0.097 0.000 0.901 179 Q HN 0.597 nan 8.270 nan 0.000 0.429 180 T N 1.155 115.670 114.554 -0.064 0.000 2.746 180 T HA -0.125 4.229 4.350 0.007 0.000 0.267 180 T C 1.463 176.113 174.700 -0.083 0.000 1.039 180 T CA 0.998 63.078 62.100 -0.033 0.000 1.142 180 T CB -0.413 68.458 68.868 0.005 0.000 0.866 180 T HN 0.248 nan 8.240 nan 0.000 0.444 181 F N 0.460 120.175 119.950 -0.392 0.000 2.091 181 F HA -0.174 4.357 4.527 0.007 0.000 0.299 181 F C 1.833 177.432 175.800 -0.336 0.000 1.103 181 F CA 1.331 59.057 58.000 -0.457 0.000 1.228 181 F CB -0.563 38.010 39.000 -0.712 0.000 0.984 181 F HN 0.272 nan 8.300 nan 0.000 0.477 182 W N 0.473 121.730 121.300 -0.072 0.000 2.350 182 W HA -0.227 4.432 4.660 -0.001 0.000 0.289 182 W C 2.031 178.472 176.519 -0.130 0.000 1.215 182 W CA 0.794 58.090 57.345 -0.082 0.000 1.236 182 W CB -0.549 28.944 29.460 0.055 0.000 1.130 182 W HN -0.036 nan 8.180 nan 0.000 0.541 183 N N -0.137 118.609 118.700 0.078 0.000 2.494 183 N HA -0.076 4.668 4.740 0.007 0.000 0.182 183 N C 1.311 176.749 175.510 -0.119 0.000 1.076 183 N CA 1.460 54.517 53.050 0.010 0.000 0.908 183 N CB -0.091 38.408 38.487 0.020 0.000 0.967 183 N HN 0.222 nan 8.380 nan 0.000 0.449 184 V N -3.512 116.235 119.914 -0.279 0.000 3.346 184 V HA 0.310 4.435 4.120 0.007 0.000 0.309 184 V C 0.559 176.311 176.094 -0.570 0.000 1.457 184 V CA -0.404 61.664 62.300 -0.388 0.000 1.069 184 V CB -0.137 31.443 31.823 -0.405 0.000 0.944 184 V HN -0.265 nan 8.190 nan 0.000 0.449 185 V N 3.192 122.674 119.914 -0.720 0.000 2.617 185 V HA 0.087 4.211 4.120 0.007 0.000 0.304 185 V C 0.725 176.304 176.094 -0.859 0.000 1.040 185 V CA 0.736 62.431 62.300 -1.009 0.000 1.149 185 V CB 0.369 31.477 31.823 -1.191 0.000 0.914 185 V HN 0.657 nan 8.190 nan 0.000 0.487 186 N N 4.223 122.513 118.700 -0.683 0.000 2.767 186 N HA 0.171 4.916 4.740 0.007 0.000 0.238 186 N C 0.460 175.779 175.510 -0.318 0.000 1.083 186 N CA -0.338 52.478 53.050 -0.390 0.000 0.964 186 N CB 0.196 38.555 38.487 -0.213 0.000 1.252 186 N HN 0.677 nan 8.380 nan 0.000 0.512 187 W N 2.319 123.598 121.300 -0.035 0.000 2.465 187 W HA 0.000 4.663 4.660 0.005 0.000 0.268 187 W C 1.798 178.313 176.519 -0.007 0.000 1.242 187 W CA 0.024 57.364 57.345 -0.009 0.000 1.248 187 W CB 0.276 29.726 29.460 -0.017 0.000 1.118 187 W HN 0.394 nan 8.180 nan 0.000 0.587 188 K N 0.259 120.757 120.400 0.162 0.000 2.097 188 K HA -0.194 4.131 4.320 0.007 0.000 0.206 188 K C 1.851 178.491 176.600 0.068 0.000 1.049 188 K CA 1.375 57.721 56.287 0.098 0.000 0.933 188 K CB -0.498 32.035 32.500 0.056 0.000 0.717 188 K HN 0.193 nan 8.250 nan 0.000 0.442 189 N N 0.767 119.481 118.700 0.023 0.000 2.142 189 N HA -0.126 4.618 4.740 0.007 0.000 0.186 189 N C 1.740 177.272 175.510 0.038 0.000 1.023 189 N CA 0.971 54.014 53.050 -0.013 0.000 0.852 189 N CB 0.192 38.615 38.487 -0.106 0.000 0.998 189 N HN -0.063 nan 8.380 nan 0.000 0.424 190 V N 1.579 121.548 119.914 0.092 0.000 2.332 190 V HA -0.205 3.919 4.120 0.007 0.000 0.248 190 V C 2.380 178.583 176.094 0.182 0.000 1.055 190 V CA 1.804 64.218 62.300 0.190 0.000 1.038 190 V CB -0.654 31.369 31.823 0.333 0.000 0.651 190 V HN 0.405 nan 8.190 nan 0.000 0.450 191 E N 0.204 120.502 120.200 0.164 0.000 2.058 191 E HA -0.257 4.097 4.350 0.007 0.000 0.194 191 E C 2.452 179.111 176.600 0.098 0.000 0.997 191 E CA 1.413 57.886 56.400 0.121 0.000 0.801 191 E CB -0.086 29.675 29.700 0.102 0.000 0.746 191 E HN 0.510 nan 8.360 nan 0.000 0.450 192 R N -0.335 120.218 120.500 0.087 0.000 2.152 192 R HA -0.100 4.244 4.340 0.007 0.000 0.232 192 R C 2.092 178.453 176.300 0.102 0.000 1.117 192 R CA 1.002 57.148 56.100 0.077 0.000 0.981 192 R CB 0.023 30.357 30.300 0.057 0.000 0.870 192 R HN 0.229 nan 8.270 nan 0.000 0.451 193 Q N 0.220 120.100 119.800 0.134 0.000 2.424 193 Q HA 0.138 4.482 4.340 0.007 0.000 0.204 193 Q C 1.026 177.122 176.000 0.160 0.000 0.933 193 Q CA 0.274 56.186 55.803 0.182 0.000 0.929 193 Q CB 0.159 29.065 28.738 0.280 0.000 1.037 193 Q HN 0.321 nan 8.270 nan 0.000 0.511 194 L N 0.000 121.303 121.223 0.133 0.000 2.949 194 L HA 0.000 4.344 4.340 0.007 0.000 0.249 194 L CA 0.000 54.907 54.840 0.111 0.000 0.813 194 L CB 0.000 42.114 42.059 0.092 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502