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 1ggi_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPGS LAVSLGQRAT IScRASDDGN SFLHWYQQKP GQPPKLLIYR DATA SEQUENCE SSNLISGIPD RFSGSGSRTD FTLTINPVEA DDVATYYcQQ SNEDPLTFGA DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.288 176.300 -0.020 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 2 I N 2.269 122.822 120.570 -0.029 0.000 2.294 2 I HA 0.185 4.352 4.170 -0.004 0.000 0.295 2 I C 0.203 176.306 176.117 -0.023 0.000 1.098 2 I CA -0.630 60.658 61.300 -0.019 0.000 1.277 2 I CB 0.775 38.761 38.000 -0.023 0.000 1.434 2 I HN 0.105 nan 8.210 nan 0.000 0.498 3 V N 8.224 128.135 119.914 -0.005 0.000 2.470 3 V HA 0.105 4.223 4.120 -0.004 0.000 0.276 3 V C 0.378 176.479 176.094 0.012 0.000 1.040 3 V CA -0.089 62.212 62.300 0.003 0.000 1.008 3 V CB 0.837 32.667 31.823 0.013 0.000 0.990 3 V HN 0.442 nan 8.190 nan 0.000 0.477 4 L N 5.047 126.277 121.223 0.012 0.000 2.265 4 L HA 0.443 4.780 4.340 -0.004 0.000 0.289 4 L C 0.349 177.252 176.870 0.055 0.000 1.033 4 L CA -0.303 54.552 54.840 0.025 0.000 0.814 4 L CB 1.047 43.102 42.059 -0.007 0.000 1.203 4 L HN 0.426 nan 8.230 nan 0.000 0.423 5 T N 3.136 117.729 114.554 0.066 0.000 2.723 5 T HA 0.204 4.552 4.350 -0.004 0.000 0.297 5 T C 0.054 174.816 174.700 0.102 0.000 0.925 5 T CA -0.156 61.990 62.100 0.078 0.000 1.030 5 T CB 0.499 69.407 68.868 0.067 0.000 0.905 5 T HN 0.512 nan 8.240 nan 0.000 0.502 6 Q N 1.800 121.669 119.800 0.114 0.000 2.222 6 Q HA 0.590 4.928 4.340 -0.004 0.000 0.252 6 Q C -0.400 175.676 176.000 0.127 0.000 0.926 6 Q CA -0.527 55.365 55.803 0.148 0.000 0.899 6 Q CB 1.608 30.448 28.738 0.171 0.000 1.250 6 Q HN 0.581 nan 8.270 nan 0.000 0.441 7 S N 2.384 118.168 115.700 0.140 0.000 2.619 7 S HA 0.581 5.049 4.470 -0.004 0.000 0.280 7 S C -2.627 172.029 174.600 0.094 0.000 1.150 7 S CA -1.318 56.943 58.200 0.102 0.000 0.978 7 S CB 1.342 64.593 63.200 0.085 0.000 1.041 7 S HN 0.401 nan 8.310 nan 0.000 0.485 8 P HA 0.410 nan 4.420 nan 0.000 0.321 8 P C 0.829 178.165 177.300 0.059 0.000 1.304 8 P CA -0.280 62.854 63.100 0.057 0.000 0.759 8 P CB 0.481 32.205 31.700 0.040 0.000 1.385 9 G N -1.253 107.573 108.800 0.043 0.000 2.494 9 G HA2 0.049 4.006 3.960 -0.004 0.000 0.216 9 G HA3 0.049 4.006 3.960 -0.004 0.000 0.216 9 G C 0.506 175.426 174.900 0.033 0.000 1.140 9 G CA 0.542 45.664 45.100 0.037 0.000 0.801 9 G HN 0.632 nan 8.290 nan 0.000 0.536 10 S N -0.977 114.742 115.700 0.032 0.000 2.546 10 S HA 0.613 5.081 4.470 -0.004 0.000 0.272 10 S C -1.985 172.645 174.600 0.050 0.000 1.140 10 S CA -0.646 57.579 58.200 0.042 0.000 0.920 10 S CB 1.616 64.829 63.200 0.021 0.000 1.083 10 S HN 0.351 nan 8.310 nan 0.000 0.476 11 L N 4.456 125.720 121.223 0.068 0.000 2.438 11 L HA 0.905 5.243 4.340 -0.004 0.000 0.270 11 L C -0.603 176.318 176.870 0.086 0.000 0.972 11 L CA -0.191 54.685 54.840 0.061 0.000 0.831 11 L CB 1.607 43.692 42.059 0.044 0.000 1.273 11 L HN 0.796 nan 8.230 nan 0.000 0.405 12 A N 5.313 128.192 122.820 0.098 0.000 2.249 12 A HA 0.743 5.061 4.320 -0.004 0.000 0.314 12 A C -0.707 176.932 177.584 0.093 0.000 1.290 12 A CA -0.036 52.084 52.037 0.139 0.000 0.893 12 A CB 0.651 19.783 19.000 0.220 0.000 1.165 12 A HN 1.314 nan 8.150 nan 0.000 0.530 13 V N 0.432 120.386 119.914 0.067 0.000 3.007 13 V HA 0.823 4.941 4.120 -0.004 0.000 0.311 13 V C -0.148 175.951 176.094 0.008 0.000 1.120 13 V CA -0.673 61.644 62.300 0.029 0.000 0.980 13 V CB 1.675 33.503 31.823 0.009 0.000 1.033 13 V HN 0.716 nan 8.190 nan 0.000 0.429 14 S N 4.190 119.887 115.700 -0.005 0.000 2.562 14 S HA 0.572 5.040 4.470 -0.004 0.000 0.275 14 S C -0.115 174.470 174.600 -0.025 0.000 1.281 14 S CA -0.670 57.519 58.200 -0.018 0.000 1.045 14 S CB 1.066 64.256 63.200 -0.018 0.000 0.962 14 S HN 0.719 nan 8.310 nan 0.000 0.503 15 L N 3.266 124.472 121.223 -0.027 0.000 2.704 15 L HA 0.205 4.542 4.340 -0.004 0.000 0.279 15 L C 1.482 178.330 176.870 -0.037 0.000 1.147 15 L CA 0.993 55.815 54.840 -0.031 0.000 0.994 15 L CB -1.429 40.614 42.059 -0.027 0.000 1.332 15 L HN 1.191 nan 8.230 nan 0.000 0.471 16 G N 2.517 111.288 108.800 -0.048 0.000 2.260 16 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.179 16 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.179 16 G C 0.363 175.230 174.900 -0.056 0.000 1.002 16 G CA -0.574 44.495 45.100 -0.053 0.000 0.677 16 G HN 0.461 nan 8.290 nan 0.000 0.486 17 Q N 0.429 120.198 119.800 -0.052 0.000 2.368 17 Q HA 0.585 4.923 4.340 -0.004 0.000 0.237 17 Q C 0.737 176.695 176.000 -0.071 0.000 0.987 17 Q CA -0.357 55.416 55.803 -0.051 0.000 0.896 17 Q CB 0.491 29.207 28.738 -0.036 0.000 1.241 17 Q HN 0.438 nan 8.270 nan 0.000 0.485 18 R N 0.751 121.210 120.500 -0.069 0.000 2.347 18 R HA 0.523 4.861 4.340 -0.004 0.000 0.304 18 R C -1.262 174.988 176.300 -0.083 0.000 1.072 18 R CA -0.023 56.026 56.100 -0.085 0.000 0.980 18 R CB 0.233 30.491 30.300 -0.071 0.000 0.986 18 R HN 0.597 nan 8.270 nan 0.000 0.448 19 A N 3.644 126.396 122.820 -0.112 0.000 2.318 19 A HA 0.493 4.811 4.320 -0.004 0.000 0.317 19 A C -0.993 176.514 177.584 -0.129 0.000 1.159 19 A CA -0.599 51.374 52.037 -0.107 0.000 0.799 19 A CB 1.780 20.706 19.000 -0.125 0.000 1.194 19 A HN 0.720 nan 8.150 nan 0.000 0.479 20 T N 2.848 117.345 114.554 -0.096 0.000 2.840 20 T HA 0.558 4.905 4.350 -0.004 0.000 0.287 20 T C -0.521 174.131 174.700 -0.079 0.000 0.991 20 T CA 0.018 62.056 62.100 -0.103 0.000 0.964 20 T CB 0.656 69.483 68.868 -0.067 0.000 0.954 20 T HN 0.447 nan 8.240 nan 0.000 0.438 21 I N 2.858 123.355 120.570 -0.123 0.000 2.404 21 I HA 0.417 4.585 4.170 -0.004 0.000 0.293 21 I C 0.131 176.278 176.117 0.050 0.000 0.992 21 I CA -0.505 60.776 61.300 -0.032 0.000 1.149 21 I CB 1.740 39.692 38.000 -0.080 0.000 1.315 21 I HN 0.586 nan 8.210 nan 0.000 0.446 22 S N 4.718 120.521 115.700 0.172 0.000 2.454 22 S HA 0.574 5.042 4.470 -0.004 0.000 0.306 22 S C -0.824 173.975 174.600 0.333 0.000 1.100 22 S CA -0.761 57.582 58.200 0.239 0.000 1.087 22 S CB 1.765 65.049 63.200 0.140 0.000 1.019 22 S HN 0.722 nan 8.310 nan 0.000 0.480 23 c N 4.295 123.135 118.600 0.401 0.000 2.432 23 c HA 0.586 5.154 4.570 -0.004 0.000 0.334 23 c C -0.665 173.579 174.090 0.257 0.000 1.155 23 c CA -0.526 55.983 56.329 0.300 0.000 1.335 23 c CB 0.144 42.787 42.510 0.222 0.000 1.964 23 c HN 1.013 nan 8.230 nan 0.000 0.444 24 R N 4.173 124.778 120.500 0.175 0.000 2.338 24 R HA 0.681 5.019 4.340 -0.004 0.000 0.317 24 R C -0.168 176.203 176.300 0.119 0.000 0.968 24 R CA -0.214 55.979 56.100 0.155 0.000 0.849 24 R CB 1.820 32.184 30.300 0.107 0.000 1.128 24 R HN 0.837 nan 8.270 nan 0.000 0.448 25 A N 1.422 124.326 122.820 0.140 0.000 2.301 25 A HA 0.176 4.494 4.320 -0.004 0.000 0.298 25 A C 1.261 178.886 177.584 0.067 0.000 1.185 25 A CA -0.482 51.608 52.037 0.089 0.000 0.830 25 A CB 0.881 19.947 19.000 0.110 0.000 1.112 25 A HN 0.906 nan 8.150 nan 0.000 0.508 26 S N 1.247 116.973 115.700 0.043 0.000 2.462 26 S HA -0.194 4.274 4.470 -0.004 0.000 0.243 26 S C 0.788 175.409 174.600 0.035 0.000 1.003 26 S CA 1.650 59.870 58.200 0.035 0.000 0.970 26 S CB -0.414 62.800 63.200 0.023 0.000 0.762 26 S HN 0.806 nan 8.310 nan 0.000 0.510 27 D N -0.047 120.484 120.400 0.218 0.000 2.328 27 D HA 0.177 4.815 4.640 -0.004 0.000 0.221 27 D C -0.495 175.865 176.300 0.100 0.000 1.072 27 D CA -0.113 53.998 54.000 0.186 0.000 0.850 27 D CB -0.762 40.189 40.800 0.251 0.000 0.922 27 D HN 0.258 nan 8.370 nan 0.000 0.516 28 D N -1.343 119.101 120.400 0.074 0.000 4.370 28 D HA 0.118 4.755 4.640 -0.004 0.000 0.238 28 D C 0.892 177.207 176.300 0.026 0.000 1.104 28 D CA 1.292 55.317 54.000 0.042 0.000 1.101 28 D CB -0.991 39.832 40.800 0.038 0.000 0.749 28 D HN 0.437 nan 8.370 nan 0.000 0.351 29 G N 1.972 110.774 108.800 0.005 0.000 3.435 29 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.197 29 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.197 29 G C -0.055 174.815 174.900 -0.049 0.000 1.497 29 G CA -0.136 44.957 45.100 -0.011 0.000 1.043 29 G HN 0.514 nan 8.290 nan 0.000 0.466 30 N N 1.110 119.755 118.700 -0.091 0.000 2.456 30 N HA 0.641 5.379 4.740 -0.004 0.000 0.288 30 N C -0.780 174.528 175.510 -0.338 0.000 1.059 30 N CA 0.032 52.923 53.050 -0.265 0.000 0.946 30 N CB 1.829 40.053 38.487 -0.438 0.000 1.150 30 N HN 0.242 nan 8.380 nan 0.000 0.479 31 S N 1.465 116.953 115.700 -0.353 0.000 2.433 31 S HA 0.350 4.818 4.470 -0.004 0.000 0.310 31 S C -0.434 173.848 174.600 -0.530 0.000 1.097 31 S CA -0.584 57.474 58.200 -0.237 0.000 1.103 31 S CB 0.074 63.350 63.200 0.125 0.000 0.992 31 S HN 0.397 nan 8.310 nan 0.000 0.469 32 F N 2.786 122.654 119.950 -0.136 0.000 2.913 32 F HA 0.331 4.856 4.527 -0.004 0.000 0.306 32 F C 0.118 175.549 175.800 -0.615 0.000 1.205 32 F CA -0.273 57.562 58.000 -0.276 0.000 1.359 32 F CB -0.409 38.547 39.000 -0.073 0.000 1.260 32 F HN 0.349 nan 8.300 nan 0.000 0.545 33 L N 0.834 121.602 121.223 -0.758 0.000 2.334 33 L HA 0.564 4.902 4.340 -0.004 0.000 0.276 33 L C -0.625 175.697 176.870 -0.912 0.000 1.014 33 L CA -0.283 54.002 54.840 -0.925 0.000 0.815 33 L CB 0.959 42.151 42.059 -1.445 0.000 1.268 33 L HN 0.156 nan 8.230 nan 0.000 0.428 34 H N 1.823 120.698 119.070 -0.325 0.000 3.008 34 H HA 0.338 4.892 4.556 -0.004 0.000 0.354 34 H C -1.875 173.328 175.328 -0.210 0.000 1.252 34 H CA -0.660 55.312 56.048 -0.127 0.000 1.117 34 H CB 1.295 31.095 29.762 0.063 0.000 1.857 34 H HN 0.566 nan 8.280 nan 0.000 0.547 35 W N 0.831 122.229 121.300 0.164 0.000 2.785 35 W HA 0.477 5.134 4.660 -0.005 0.000 0.333 35 W C -1.082 175.414 176.519 -0.038 0.000 1.062 35 W CA -0.547 56.893 57.345 0.159 0.000 1.233 35 W CB 1.208 30.738 29.460 0.116 0.000 1.413 35 W HN 0.358 nan 8.180 nan 0.000 0.489 36 Y N 1.182 121.750 120.300 0.447 0.000 2.468 36 Y HA 0.392 4.939 4.550 -0.005 0.000 0.342 36 Y C -0.051 175.974 175.900 0.210 0.000 1.021 36 Y CA -1.331 56.940 58.100 0.285 0.000 1.079 36 Y CB 2.205 40.811 38.460 0.244 0.000 1.226 36 Y HN 0.286 nan 8.280 nan 0.000 0.460 37 Q N 2.795 122.691 119.800 0.160 0.000 2.357 37 Q HA 0.296 4.633 4.340 -0.004 0.000 0.266 37 Q C -1.399 174.543 176.000 -0.096 0.000 1.021 37 Q CA -0.657 55.049 55.803 -0.162 0.000 0.784 37 Q CB 1.114 29.733 28.738 -0.200 0.000 1.243 37 Q HN 0.711 nan 8.270 nan 0.000 0.465 38 Q N 3.685 123.420 119.800 -0.107 0.000 2.360 38 Q HA 0.236 4.574 4.340 -0.004 0.000 0.254 38 Q C -0.829 175.130 176.000 -0.068 0.000 0.975 38 Q CA -0.425 55.362 55.803 -0.026 0.000 0.912 38 Q CB 1.042 29.840 28.738 0.100 0.000 1.212 38 Q HN 0.319 nan 8.270 nan 0.000 0.452 39 K N 4.384 124.759 120.400 -0.041 0.000 2.234 39 K HA 0.292 4.610 4.320 -0.004 0.000 0.282 39 K C -2.356 174.240 176.600 -0.007 0.000 1.039 39 K CA -2.024 54.248 56.287 -0.024 0.000 0.928 39 K CB 0.570 33.065 32.500 -0.008 0.000 1.039 39 K HN 0.374 nan 8.250 nan 0.000 0.470 40 P HA -0.060 nan 4.420 nan 0.000 0.256 40 P C 0.656 177.959 177.300 0.005 0.000 1.189 40 P CA 0.774 63.879 63.100 0.008 0.000 0.808 40 P CB 0.213 31.921 31.700 0.014 0.000 0.793 41 G N 2.650 111.452 108.800 0.002 0.000 2.541 41 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.201 41 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.201 41 G C 0.178 175.074 174.900 -0.005 0.000 1.026 41 G CA -0.475 44.624 45.100 -0.001 0.000 0.687 41 G HN 0.527 nan 8.290 nan 0.000 0.492 42 Q N 2.234 122.031 119.800 -0.005 0.000 2.368 42 Q HA 0.533 4.870 4.340 -0.004 0.000 0.237 42 Q C -1.799 174.192 176.000 -0.015 0.000 0.987 42 Q CA -1.165 54.634 55.803 -0.006 0.000 0.896 42 Q CB 0.987 29.724 28.738 -0.002 0.000 1.241 42 Q HN 0.375 nan 8.270 nan 0.000 0.485 43 P HA 0.090 nan 4.420 nan 0.000 0.270 43 P C -2.540 174.754 177.300 -0.009 0.000 1.223 43 P CA -1.128 61.955 63.100 -0.029 0.000 0.785 43 P CB -0.219 31.467 31.700 -0.023 0.000 0.923 44 P HA 0.071 nan 4.420 nan 0.000 0.262 44 P C -0.020 177.404 177.300 0.207 0.000 1.199 44 P CA 0.570 63.712 63.100 0.070 0.000 0.763 44 P CB 0.195 31.826 31.700 -0.115 0.000 0.790 45 K N 4.591 125.100 120.400 0.181 0.000 2.264 45 K HA 0.211 4.529 4.320 -0.004 0.000 0.277 45 K C -0.389 176.223 176.600 0.020 0.000 1.067 45 K CA -0.893 55.456 56.287 0.102 0.000 0.900 45 K CB 0.321 32.835 32.500 0.024 0.000 1.124 45 K HN 0.296 nan 8.250 nan 0.000 0.469 46 L N 5.974 127.110 121.223 -0.145 0.000 2.513 46 L HA 0.007 4.344 4.340 -0.004 0.000 0.272 46 L C 0.419 177.151 176.870 -0.230 0.000 1.187 46 L CA 0.671 55.187 54.840 -0.540 0.000 0.895 46 L CB 0.395 42.166 42.059 -0.479 0.000 1.147 46 L HN 0.805 nan 8.230 nan 0.000 0.483 47 L N 5.744 126.857 121.223 -0.183 0.000 2.269 47 L HA 0.270 4.608 4.340 -0.004 0.000 0.200 47 L C 0.417 177.291 176.870 0.006 0.000 1.069 47 L CA 0.306 55.075 54.840 -0.118 0.000 0.804 47 L CB -0.109 41.799 42.059 -0.252 0.000 0.987 47 L HN 0.658 nan 8.230 nan 0.000 0.468 48 I N -2.616 118.003 120.570 0.082 0.000 2.686 48 I HA 0.433 4.601 4.170 -0.004 0.000 0.295 48 I C -1.353 174.928 176.117 0.274 0.000 1.114 48 I CA -1.054 60.346 61.300 0.167 0.000 1.038 48 I CB 2.199 40.273 38.000 0.123 0.000 1.238 48 I HN -0.078 nan 8.210 nan 0.000 0.420 49 Y N 2.044 122.433 120.300 0.149 0.000 2.446 49 Y HA 0.693 5.241 4.550 -0.004 0.000 0.345 49 Y C 0.509 176.557 175.900 0.246 0.000 0.984 49 Y CA -1.876 56.393 58.100 0.281 0.000 1.058 49 Y CB 1.314 39.865 38.460 0.152 0.000 1.220 49 Y HN 0.755 nan 8.280 nan 0.000 0.455 50 R N 1.810 122.485 120.500 0.292 0.000 3.651 50 R HA -0.283 4.055 4.340 -0.004 0.000 0.292 50 R C 0.652 176.865 176.300 -0.144 0.000 1.161 50 R CA 0.970 57.008 56.100 -0.102 0.000 0.787 50 R CB -1.634 28.638 30.300 -0.047 0.000 1.249 50 R HN 1.113 nan 8.270 nan 0.000 0.476 51 S N -2.706 112.945 115.700 -0.081 0.000 1.405 51 S HA -0.260 4.208 4.470 -0.004 0.000 0.247 51 S C 0.853 175.554 174.600 0.168 0.000 0.689 51 S CA 2.149 60.407 58.200 0.097 0.000 1.172 51 S CB -1.284 62.063 63.200 0.246 0.000 1.331 51 S HN 0.953 nan 8.310 nan 0.000 0.501 52 S N 0.244 115.963 115.700 0.032 0.000 2.728 52 S HA 0.391 4.858 4.470 -0.004 0.000 0.257 52 S C -0.104 174.434 174.600 -0.104 0.000 1.060 52 S CA -0.379 57.821 58.200 -0.001 0.000 1.126 52 S CB 0.048 63.248 63.200 0.000 0.000 1.099 52 S HN 0.515 nan 8.310 nan 0.000 0.617 53 N N 3.358 121.894 118.700 -0.273 0.000 2.488 53 N HA 0.393 5.131 4.740 -0.004 0.000 0.274 53 N C -0.504 174.747 175.510 -0.433 0.000 1.111 53 N CA -0.169 52.592 53.050 -0.482 0.000 0.974 53 N CB 1.650 39.500 38.487 -1.063 0.000 1.089 53 N HN 0.589 nan 8.380 nan 0.000 0.465 54 L N -0.288 120.852 121.223 -0.139 0.000 2.329 54 L HA 0.635 4.973 4.340 -0.004 0.000 0.279 54 L C -0.307 176.702 176.870 0.232 0.000 1.014 54 L CA -0.963 53.909 54.840 0.054 0.000 0.814 54 L CB 1.015 43.110 42.059 0.060 0.000 1.257 54 L HN 0.271 nan 8.230 nan 0.000 0.424 55 I N 3.022 123.772 120.570 0.300 0.000 2.668 55 I HA -0.033 4.134 4.170 -0.004 0.000 0.285 55 I C 1.145 177.334 176.117 0.120 0.000 1.168 55 I CA 0.790 62.223 61.300 0.222 0.000 1.424 55 I CB 1.035 39.093 38.000 0.097 0.000 1.377 55 I HN 0.883 nan 8.210 nan 0.000 0.560 56 S N 5.382 121.142 115.700 0.100 0.000 2.642 56 S HA 0.233 4.701 4.470 -0.004 0.000 0.308 56 S C 1.211 175.842 174.600 0.051 0.000 1.255 56 S CA 0.102 58.342 58.200 0.068 0.000 1.057 56 S CB 0.333 63.564 63.200 0.051 0.000 0.785 56 S HN 1.274 nan 8.310 nan 0.000 0.500 57 G N 3.539 112.372 108.800 0.054 0.000 2.659 57 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.212 57 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.212 57 G C 0.109 175.050 174.900 0.069 0.000 1.226 57 G CA -0.187 44.944 45.100 0.051 0.000 0.739 57 G HN 0.985 nan 8.290 nan 0.000 0.528 58 I N 5.505 126.118 120.570 0.072 0.000 3.022 58 I HA 0.163 4.331 4.170 -0.004 0.000 0.290 58 I C -1.055 175.156 176.117 0.155 0.000 1.212 58 I CA -0.488 60.871 61.300 0.099 0.000 1.377 58 I CB 0.354 38.381 38.000 0.045 0.000 1.417 58 I HN 0.152 nan 8.210 nan 0.000 0.540 59 P HA 0.012 nan 4.420 nan 0.000 0.268 59 P C -0.136 177.260 177.300 0.159 0.000 1.204 59 P CA -0.313 62.877 63.100 0.151 0.000 0.768 59 P CB 0.638 32.422 31.700 0.140 0.000 0.842 60 D N 2.783 123.234 120.400 0.085 0.000 2.368 60 D HA -0.129 4.509 4.640 -0.004 0.000 0.250 60 D C 1.160 177.464 176.300 0.007 0.000 1.142 60 D CA 0.391 54.430 54.000 0.066 0.000 0.925 60 D CB -0.428 40.393 40.800 0.035 0.000 0.896 60 D HN 0.335 nan 8.370 nan 0.000 0.525 61 R N -0.610 119.850 120.500 -0.066 0.000 2.200 61 R HA -0.045 4.293 4.340 -0.004 0.000 0.234 61 R C 0.024 176.145 176.300 -0.298 0.000 1.127 61 R CA 0.520 56.484 56.100 -0.226 0.000 0.989 61 R CB -0.370 29.701 30.300 -0.382 0.000 0.869 61 R HN 0.201 nan 8.270 nan 0.000 0.459 62 F N 0.873 120.785 119.950 -0.063 0.000 2.390 62 F HA 0.217 4.741 4.527 -0.005 0.000 0.361 62 F C 0.227 175.971 175.800 -0.094 0.000 1.124 62 F CA -0.198 57.745 58.000 -0.095 0.000 1.149 62 F CB 1.415 40.377 39.000 -0.063 0.000 1.160 62 F HN -0.231 nan 8.300 nan 0.000 0.501 63 S N 1.619 117.347 115.700 0.047 0.000 2.532 63 S HA 0.834 5.302 4.470 -0.004 0.000 0.301 63 S C 0.036 174.602 174.600 -0.058 0.000 1.083 63 S CA -0.908 57.288 58.200 -0.007 0.000 1.025 63 S CB 1.887 65.065 63.200 -0.036 0.000 1.056 63 S HN 0.788 nan 8.310 nan 0.000 0.494 64 G N 0.745 109.531 108.800 -0.022 0.000 2.482 64 G HA2 0.666 4.624 3.960 -0.004 0.000 0.317 64 G HA3 0.666 4.624 3.960 -0.004 0.000 0.317 64 G C -1.070 173.879 174.900 0.082 0.000 1.241 64 G CA -0.460 44.644 45.100 0.006 0.000 0.967 64 G HN 0.605 nan 8.290 nan 0.000 0.482 65 S N -1.283 114.505 115.700 0.147 0.000 2.579 65 S HA 0.961 5.429 4.470 -0.004 0.000 0.272 65 S C 0.021 174.710 174.600 0.147 0.000 1.141 65 S CA 0.172 58.444 58.200 0.120 0.000 0.843 65 S CB 2.055 65.275 63.200 0.033 0.000 1.122 65 S HN 2.115 nan 8.310 nan 0.000 0.468 66 G N 0.800 109.581 108.800 -0.033 0.000 2.347 66 G HA2 0.393 4.350 3.960 -0.004 0.000 0.477 66 G HA3 0.393 4.350 3.960 -0.004 0.000 0.477 66 G C -1.486 173.031 174.900 -0.638 0.000 1.349 66 G CA -0.564 44.293 45.100 -0.406 0.000 1.000 66 G HN 0.898 nan 8.290 nan 0.000 0.605 67 S N -0.551 114.649 115.700 -0.833 0.000 2.537 67 S HA 0.806 5.274 4.470 -0.004 0.000 0.271 67 S C 0.812 175.189 174.600 -0.372 0.000 1.148 67 S CA 0.121 58.054 58.200 -0.445 0.000 0.868 67 S CB 2.244 65.326 63.200 -0.197 0.000 1.115 67 S HN 1.223 nan 8.310 nan 0.000 0.461 68 R N 0.260 120.712 120.500 -0.079 0.000 2.036 68 R HA -0.296 4.041 4.340 -0.004 0.000 0.114 68 R C 1.190 177.579 176.300 0.148 0.000 0.935 68 R CA 2.699 58.822 56.100 0.038 0.000 1.706 68 R CB -1.956 28.336 30.300 -0.013 0.000 0.434 68 R HN 0.858 nan 8.270 nan 0.000 0.665 69 T N -2.826 111.742 114.554 0.022 0.000 3.087 69 T HA 0.259 4.607 4.350 -0.004 0.000 0.283 69 T C -0.328 174.418 174.700 0.077 0.000 0.956 69 T CA -0.303 61.873 62.100 0.126 0.000 0.894 69 T CB 0.690 69.599 68.868 0.067 0.000 1.160 69 T HN 0.208 nan 8.240 nan 0.000 0.532 70 D N 1.040 121.304 120.400 -0.227 0.000 2.469 70 D HA 0.492 5.130 4.640 -0.004 0.000 0.251 70 D C -1.420 174.639 176.300 -0.401 0.000 1.173 70 D CA -0.229 53.663 54.000 -0.179 0.000 0.882 70 D CB 1.202 41.914 40.800 -0.145 0.000 1.129 70 D HN 0.226 nan 8.370 nan 0.000 0.549 71 F N 0.151 120.171 119.950 0.117 0.000 2.579 71 F HA 0.452 4.977 4.527 -0.003 0.000 0.324 71 F C 0.685 176.661 175.800 0.294 0.000 1.058 71 F CA -0.605 57.516 58.000 0.203 0.000 0.944 71 F CB 2.424 41.564 39.000 0.232 0.000 1.245 71 F HN -0.130 nan 8.300 nan 0.000 0.477 72 T N 3.049 117.885 114.554 0.470 0.000 3.066 72 T HA 0.331 4.679 4.350 -0.004 0.000 0.318 72 T C -1.576 173.089 174.700 -0.057 0.000 0.979 72 T CA -0.382 61.838 62.100 0.201 0.000 1.025 72 T CB 0.763 69.676 68.868 0.074 0.000 1.002 72 T HN 0.399 nan 8.240 nan 0.000 0.453 73 L N 4.730 125.640 121.223 -0.521 0.000 2.290 73 L HA 0.720 5.058 4.340 -0.004 0.000 0.284 73 L C 0.193 176.790 176.870 -0.455 0.000 1.078 73 L CA 0.346 54.626 54.840 -0.933 0.000 0.815 73 L CB 0.958 41.937 42.059 -1.799 0.000 1.162 73 L HN 0.607 nan 8.230 nan 0.000 0.435 74 T N 6.320 120.697 114.554 -0.295 0.000 2.812 74 T HA 0.592 4.940 4.350 -0.004 0.000 0.282 74 T C -0.473 174.105 174.700 -0.204 0.000 0.990 74 T CA -0.548 61.427 62.100 -0.210 0.000 0.960 74 T CB 0.300 69.085 68.868 -0.139 0.000 0.948 74 T HN 0.474 nan 8.240 nan 0.000 0.438 75 I N 6.120 126.535 120.570 -0.258 0.000 2.328 75 I HA 0.461 4.629 4.170 -0.004 0.000 0.287 75 I C 0.182 176.118 176.117 -0.301 0.000 1.012 75 I CA -0.742 60.322 61.300 -0.392 0.000 1.195 75 I CB 0.884 38.615 38.000 -0.449 0.000 1.350 75 I HN 0.628 nan 8.210 nan 0.000 0.464 76 N N 8.523 127.053 118.700 -0.284 0.000 2.455 76 N HA 0.337 5.075 4.740 -0.004 0.000 0.285 76 N C -3.072 172.326 175.510 -0.186 0.000 1.080 76 N CA -1.182 51.751 53.050 -0.195 0.000 0.932 76 N CB 3.303 41.708 38.487 -0.138 0.000 1.610 76 N HN 0.182 nan 8.380 nan 0.000 0.493 77 P HA 0.141 nan 4.420 nan 0.000 0.287 77 P C -0.095 177.111 177.300 -0.157 0.000 1.307 77 P CA -0.252 62.766 63.100 -0.136 0.000 0.777 77 P CB 0.925 32.568 31.700 -0.095 0.000 0.883 78 V N 4.085 123.909 119.914 -0.150 0.000 2.479 78 V HA -0.087 4.031 4.120 -0.004 0.000 0.284 78 V C 1.212 177.254 176.094 -0.088 0.000 0.981 78 V CA 0.798 63.015 62.300 -0.138 0.000 1.139 78 V CB -1.213 30.552 31.823 -0.097 0.000 0.947 78 V HN 0.556 nan 8.190 nan 0.000 0.468 79 E N 3.664 123.813 120.200 -0.084 0.000 2.312 79 E HA 0.584 4.931 4.350 -0.004 0.000 0.259 79 E C 1.327 177.922 176.600 -0.009 0.000 1.122 79 E CA 0.379 56.754 56.400 -0.041 0.000 0.922 79 E CB 1.114 30.795 29.700 -0.032 0.000 1.109 79 E HN 0.602 nan 8.360 nan 0.000 0.442 80 A N 2.049 124.866 122.820 -0.004 0.000 1.935 80 A HA -0.292 4.026 4.320 -0.004 0.000 0.224 80 A C 1.243 178.840 177.584 0.023 0.000 1.324 80 A CA 2.656 54.696 52.037 0.005 0.000 0.686 80 A CB -0.853 18.149 19.000 0.003 0.000 0.837 80 A HN 0.731 nan 8.150 nan 0.000 0.481 81 D N -1.517 118.905 120.400 0.038 0.000 2.615 81 D HA 0.110 4.748 4.640 -0.004 0.000 0.236 81 D C -0.597 175.773 176.300 0.116 0.000 1.233 81 D CA 0.011 54.049 54.000 0.063 0.000 0.829 81 D CB -0.197 40.636 40.800 0.055 0.000 1.024 81 D HN 0.372 nan 8.370 nan 0.000 0.490 82 D N 0.486 120.970 120.400 0.140 0.000 2.491 82 D HA 0.067 4.705 4.640 -0.004 0.000 0.228 82 D C 0.165 176.642 176.300 0.295 0.000 1.183 82 D CA -0.223 53.943 54.000 0.278 0.000 0.827 82 D CB 1.323 42.273 40.800 0.251 0.000 0.989 82 D HN 0.086 nan 8.370 nan 0.000 0.494 83 V N 1.311 121.329 119.914 0.173 0.000 2.338 83 V HA 0.580 4.698 4.120 -0.004 0.000 0.255 83 V C 0.523 176.676 176.094 0.099 0.000 1.082 83 V CA -0.187 62.196 62.300 0.139 0.000 0.951 83 V CB 0.144 32.012 31.823 0.076 0.000 1.102 83 V HN 0.236 nan 8.190 nan 0.000 0.489 84 A N 3.784 126.672 122.820 0.115 0.000 2.515 84 A HA 0.846 5.164 4.320 -0.004 0.000 0.299 84 A C -0.276 177.241 177.584 -0.111 0.000 1.179 84 A CA -0.647 51.350 52.037 -0.066 0.000 0.656 84 A CB 1.393 20.234 19.000 -0.265 0.000 1.306 84 A HN 0.429 nan 8.150 nan 0.000 0.459 85 T N 0.896 115.318 114.554 -0.220 0.000 2.837 85 T HA 0.594 4.942 4.350 -0.004 0.000 0.285 85 T C -1.280 173.106 174.700 -0.523 0.000 0.984 85 T CA 0.480 62.427 62.100 -0.256 0.000 1.049 85 T CB 0.181 68.888 68.868 -0.267 0.000 0.947 85 T HN 0.328 nan 8.240 nan 0.000 0.472 86 Y N 1.227 121.392 120.300 -0.226 0.000 2.409 86 Y HA 0.541 5.089 4.550 -0.003 0.000 0.339 86 Y C -0.627 175.142 175.900 -0.218 0.000 1.033 86 Y CA -1.041 57.013 58.100 -0.077 0.000 1.094 86 Y CB 1.312 39.834 38.460 0.103 0.000 1.210 86 Y HN 0.569 nan 8.280 nan 0.000 0.456 87 Y N 1.477 122.045 120.300 0.447 0.000 2.361 87 Y HA 0.488 5.036 4.550 -0.005 0.000 0.337 87 Y C 0.084 176.178 175.900 0.324 0.000 0.965 87 Y CA -1.520 56.781 58.100 0.335 0.000 1.091 87 Y CB 1.116 39.667 38.460 0.152 0.000 1.182 87 Y HN 0.738 nan 8.280 nan 0.000 0.450 88 c N 1.534 120.193 118.600 0.098 0.000 2.422 88 c HA 0.763 5.331 4.570 -0.004 0.000 0.364 88 c C -0.270 173.782 174.090 -0.063 0.000 1.251 88 c CA -0.652 55.367 56.329 -0.518 0.000 2.441 88 c CB 1.028 42.860 42.510 -1.130 0.000 2.393 88 c HN 0.901 nan 8.230 nan 0.000 0.606 89 Q N 0.859 120.574 119.800 -0.141 0.000 2.340 89 Q HA 0.502 4.839 4.340 -0.004 0.000 0.276 89 Q C -1.635 174.286 176.000 -0.131 0.000 1.048 89 Q CA -0.161 55.623 55.803 -0.032 0.000 0.832 89 Q CB 2.118 30.998 28.738 0.238 0.000 1.373 89 Q HN 0.930 nan 8.270 nan 0.000 0.409 90 Q N 0.628 120.318 119.800 -0.182 0.000 2.333 90 Q HA 0.532 4.869 4.340 -0.004 0.000 0.267 90 Q C -0.931 175.027 176.000 -0.069 0.000 1.012 90 Q CA -0.487 55.235 55.803 -0.136 0.000 0.824 90 Q CB 1.963 30.611 28.738 -0.150 0.000 1.290 90 Q HN 0.486 nan 8.270 nan 0.000 0.449 91 S N 1.299 117.034 115.700 0.058 0.000 2.661 91 S HA 0.174 4.642 4.470 -0.004 0.000 0.245 91 S C 0.278 174.833 174.600 -0.075 0.000 1.117 91 S CA -0.249 57.964 58.200 0.022 0.000 1.091 91 S CB -0.507 62.762 63.200 0.115 0.000 0.887 91 S HN 0.815 nan 8.310 nan 0.000 0.491 92 N N 1.992 120.672 118.700 -0.033 0.000 2.207 92 N HA -0.042 4.696 4.740 -0.004 0.000 0.182 92 N C 0.287 175.731 175.510 -0.109 0.000 1.020 92 N CA 1.014 54.030 53.050 -0.057 0.000 0.858 92 N CB 0.267 38.791 38.487 0.062 0.000 0.991 92 N HN 0.829 nan 8.380 nan 0.000 0.427 93 E N -0.140 120.012 120.200 -0.079 0.000 2.430 93 E HA 0.245 4.593 4.350 -0.004 0.000 0.279 93 E C -1.903 174.649 176.600 -0.081 0.000 1.003 93 E CA -1.008 55.345 56.400 -0.079 0.000 0.801 93 E CB 1.215 30.885 29.700 -0.050 0.000 1.313 93 E HN 0.135 nan 8.360 nan 0.000 0.459 94 D N 0.153 120.509 120.400 -0.075 0.000 2.268 94 D HA 0.375 5.012 4.640 -0.004 0.000 0.249 94 D C -2.153 174.110 176.300 -0.061 0.000 1.008 94 D CA -1.747 52.207 54.000 -0.077 0.000 0.939 94 D CB 0.468 41.224 40.800 -0.074 0.000 1.170 94 D HN 0.256 nan 8.370 nan 0.000 0.468 95 P HA 0.056 nan 4.420 nan 0.000 0.267 95 P C -0.373 176.855 177.300 -0.121 0.000 1.209 95 P CA -0.169 62.883 63.100 -0.081 0.000 0.763 95 P CB 0.566 32.227 31.700 -0.066 0.000 0.816 96 L N 3.304 124.433 121.223 -0.156 0.000 2.513 96 L HA 0.132 4.470 4.340 -0.004 0.000 0.272 96 L C 1.363 178.025 176.870 -0.347 0.000 1.187 96 L CA 0.205 54.899 54.840 -0.243 0.000 0.895 96 L CB -0.304 41.581 42.059 -0.290 0.000 1.147 96 L HN 0.520 nan 8.230 nan 0.000 0.483 97 T N -0.515 113.827 114.554 -0.354 0.000 2.918 97 T HA 0.692 5.040 4.350 -0.004 0.000 0.286 97 T C -0.517 173.883 174.700 -0.501 0.000 1.026 97 T CA -0.683 61.213 62.100 -0.341 0.000 1.031 97 T CB 1.585 70.359 68.868 -0.157 0.000 1.046 97 T HN 0.149 nan 8.240 nan 0.000 0.479 98 F N 0.137 120.046 119.950 -0.067 0.000 2.507 98 F HA 0.680 5.205 4.527 -0.002 0.000 0.327 98 F C 1.156 176.957 175.800 0.002 0.000 1.068 98 F CA -0.792 57.170 58.000 -0.063 0.000 0.965 98 F CB 1.470 40.387 39.000 -0.139 0.000 1.192 98 F HN 0.988 nan 8.300 nan 0.000 0.476 99 G N 0.104 109.049 108.800 0.241 0.000 2.569 99 G HA2 0.404 4.361 3.960 -0.004 0.000 0.249 99 G HA3 0.404 4.361 3.960 -0.004 0.000 0.249 99 G C 0.664 175.737 174.900 0.288 0.000 1.216 99 G CA -0.151 45.069 45.100 0.199 0.000 0.845 99 G HN 0.943 nan 8.290 nan 0.000 0.568 100 A N 0.138 123.084 122.820 0.210 0.000 2.225 100 A HA 0.463 4.780 4.320 -0.004 0.000 0.215 100 A C 1.517 179.254 177.584 0.255 0.000 1.164 100 A CA 1.510 53.673 52.037 0.211 0.000 0.710 100 A CB -0.852 18.227 19.000 0.132 0.000 0.780 100 A HN 2.565 nan 8.150 nan 0.000 0.473 101 G N -2.642 106.278 108.800 0.200 0.000 2.906 101 G HA2 0.173 4.131 3.960 -0.004 0.000 0.686 101 G HA3 0.173 4.131 3.960 -0.004 0.000 0.686 101 G C -0.578 174.296 174.900 -0.044 0.000 1.170 101 G CA -0.375 44.654 45.100 -0.119 0.000 0.775 101 G HN 0.583 nan 8.290 nan 0.000 0.630 102 T N 2.622 117.131 114.554 -0.076 0.000 2.809 102 T HA 0.513 4.861 4.350 -0.004 0.000 0.284 102 T C 0.222 174.948 174.700 0.043 0.000 0.992 102 T CA -0.565 61.561 62.100 0.044 0.000 0.957 102 T CB 1.598 70.540 68.868 0.123 0.000 0.942 102 T HN 0.632 nan 8.240 nan 0.000 0.439 103 K N 4.345 124.774 120.400 0.048 0.000 2.248 103 K HA 0.380 4.698 4.320 -0.004 0.000 0.281 103 K C -0.314 176.359 176.600 0.123 0.000 1.054 103 K CA -0.581 55.750 56.287 0.073 0.000 0.903 103 K CB 0.483 33.018 32.500 0.059 0.000 1.077 103 K HN 0.542 nan 8.250 nan 0.000 0.474 104 L N 4.902 126.231 121.223 0.177 0.000 2.360 104 L HA 0.130 4.468 4.340 -0.004 0.000 0.276 104 L C 0.223 177.177 176.870 0.140 0.000 1.121 104 L CA 0.095 55.029 54.840 0.157 0.000 0.845 104 L CB 0.711 42.884 42.059 0.191 0.000 1.143 104 L HN 0.701 nan 8.230 nan 0.000 0.452 105 E N 3.176 123.464 120.200 0.146 0.000 2.264 105 E HA 0.541 4.889 4.350 -0.004 0.000 0.260 105 E C -0.818 175.860 176.600 0.131 0.000 0.961 105 E CA -0.992 55.509 56.400 0.167 0.000 0.834 105 E CB 1.818 31.690 29.700 0.286 0.000 1.230 105 E HN 0.254 nan 8.360 nan 0.000 0.412 106 I N 1.498 122.123 120.570 0.092 0.000 2.428 106 I HA 0.180 4.347 4.170 -0.004 0.000 0.289 106 I C 0.277 176.400 176.117 0.010 0.000 1.019 106 I CA -0.723 60.597 61.300 0.033 0.000 1.351 106 I CB 0.746 38.733 38.000 -0.021 0.000 1.412 106 I HN 0.501 nan 8.210 nan 0.000 0.513 107 K N 6.584 126.973 120.400 -0.018 0.000 2.237 107 K HA 0.479 4.797 4.320 -0.004 0.000 0.270 107 K C -0.299 176.132 176.600 -0.282 0.000 1.015 107 K CA -0.127 56.106 56.287 -0.091 0.000 0.949 107 K CB 0.859 33.364 32.500 0.008 0.000 0.976 107 K HN 0.792 nan 8.250 nan 0.000 0.472 108 R N 1.323 121.483 120.500 -0.566 0.000 2.741 108 R HA 0.673 5.011 4.340 -0.004 0.000 0.274 108 R C -1.373 174.753 176.300 -0.291 0.000 1.029 108 R CA -0.863 54.983 56.100 -0.424 0.000 0.880 108 R CB 0.283 30.333 30.300 -0.417 0.000 1.264 108 R HN 0.525 nan 8.270 nan 0.000 0.465 109 A N 0.577 123.339 122.820 -0.098 0.000 2.448 109 A HA 0.202 4.520 4.320 -0.004 0.000 0.239 109 A C -0.599 177.079 177.584 0.156 0.000 1.080 109 A CA -0.045 52.013 52.037 0.035 0.000 0.779 109 A CB -0.104 18.915 19.000 0.031 0.000 1.026 109 A HN 0.663 nan 8.150 nan 0.000 0.499 110 D N 1.636 122.164 120.400 0.212 0.000 2.470 110 D HA 0.393 5.031 4.640 -0.004 0.000 0.226 110 D C 0.398 176.849 176.300 0.252 0.000 1.196 110 D CA 0.640 54.819 54.000 0.298 0.000 0.979 110 D CB 0.353 41.261 40.800 0.181 0.000 1.059 110 D HN 0.655 nan 8.370 nan 0.000 0.515 111 A N 1.581 124.570 122.820 0.282 0.000 2.388 111 A HA 0.570 4.888 4.320 -0.004 0.000 0.257 111 A C 0.490 178.272 177.584 0.330 0.000 1.095 111 A CA -0.531 51.648 52.037 0.238 0.000 0.791 111 A CB 0.630 19.745 19.000 0.192 0.000 1.029 111 A HN 0.518 nan 8.150 nan 0.000 0.489 112 A N 3.371 126.346 122.820 0.259 0.000 2.302 112 A HA 0.689 5.007 4.320 -0.004 0.000 0.285 112 A C -2.132 175.575 177.584 0.205 0.000 1.105 112 A CA -1.605 50.598 52.037 0.276 0.000 0.816 112 A CB -0.191 18.922 19.000 0.187 0.000 1.067 112 A HN 0.720 nan 8.150 nan 0.000 0.489 113 P HA 0.111 nan 4.420 nan 0.000 0.268 113 P C -0.494 176.873 177.300 0.111 0.000 1.205 113 P CA 0.244 63.427 63.100 0.139 0.000 0.771 113 P CB 0.380 32.067 31.700 -0.022 0.000 0.858 114 T N 2.635 117.270 114.554 0.135 0.000 2.997 114 T HA 0.248 4.596 4.350 -0.004 0.000 0.311 114 T C 0.366 175.127 174.700 0.102 0.000 1.079 114 T CA -0.287 61.872 62.100 0.097 0.000 0.982 114 T CB -0.175 68.749 68.868 0.092 0.000 1.032 114 T HN 0.104 nan 8.240 nan 0.000 0.581 115 V N 4.078 124.028 119.914 0.059 0.000 2.509 115 V HA 0.648 4.765 4.120 -0.004 0.000 0.284 115 V C 0.283 176.380 176.094 0.005 0.000 1.047 115 V CA -0.584 61.739 62.300 0.038 0.000 0.952 115 V CB 1.440 33.251 31.823 -0.021 0.000 0.988 115 V HN 0.984 nan 8.190 nan 0.000 0.469 116 S N 4.949 120.643 115.700 -0.010 0.000 2.548 116 S HA 0.728 5.196 4.470 -0.004 0.000 0.276 116 S C -0.962 173.435 174.600 -0.339 0.000 1.129 116 S CA -0.649 57.451 58.200 -0.168 0.000 0.931 116 S CB 1.877 64.972 63.200 -0.176 0.000 1.068 116 S HN 0.666 nan 8.310 nan 0.000 0.480 117 I N 2.205 122.529 120.570 -0.410 0.000 2.441 117 I HA 0.660 4.827 4.170 -0.004 0.000 0.295 117 I C -1.857 173.942 176.117 -0.530 0.000 0.994 117 I CA -1.280 59.844 61.300 -0.293 0.000 1.144 117 I CB 0.984 39.014 38.000 0.051 0.000 1.314 117 I HN 0.706 nan 8.210 nan 0.000 0.445 118 F N 8.311 128.232 119.950 -0.048 0.000 2.427 118 F HA 0.498 5.024 4.527 -0.003 0.000 0.348 118 F C -1.992 173.675 175.800 -0.222 0.000 1.125 118 F CA -2.432 55.468 58.000 -0.168 0.000 0.989 118 F CB 1.017 39.929 39.000 -0.146 0.000 1.165 118 F HN 0.276 nan 8.300 nan 0.000 0.442 119 P HA 0.042 nan 4.420 nan 0.000 0.269 119 P C -2.560 174.621 177.300 -0.200 0.000 1.211 119 P CA -0.862 61.953 63.100 -0.473 0.000 0.781 119 P CB -0.069 31.136 31.700 -0.826 0.000 0.877 120 P HA 0.034 nan 4.420 nan 0.000 0.270 120 P C 0.085 177.266 177.300 -0.198 0.000 1.223 120 P CA 0.001 62.934 63.100 -0.278 0.000 0.785 120 P CB 0.134 31.539 31.700 -0.491 0.000 0.923 121 S N -0.281 115.325 115.700 -0.157 0.000 2.580 121 S HA 0.122 4.590 4.470 -0.004 0.000 0.274 121 S C 1.440 175.978 174.600 -0.102 0.000 1.329 121 S CA 0.163 58.294 58.200 -0.115 0.000 1.036 121 S CB 0.412 63.553 63.200 -0.098 0.000 0.919 121 S HN 0.501 nan 8.310 nan 0.000 0.515 122 S N 1.360 117.018 115.700 -0.069 0.000 2.402 122 S HA -0.225 4.243 4.470 -0.004 0.000 0.233 122 S C 1.393 175.964 174.600 -0.048 0.000 1.030 122 S CA 1.344 59.515 58.200 -0.048 0.000 1.003 122 S CB -0.823 62.362 63.200 -0.026 0.000 0.813 122 S HN 0.836 nan 8.310 nan 0.000 0.477 123 E N 1.087 121.256 120.200 -0.051 0.000 2.023 123 E HA -0.261 4.087 4.350 -0.004 0.000 0.196 123 E C 2.400 178.966 176.600 -0.057 0.000 1.003 123 E CA 1.621 57.993 56.400 -0.048 0.000 0.809 123 E CB -0.303 29.368 29.700 -0.049 0.000 0.755 123 E HN 0.771 nan 8.360 nan 0.000 0.449 124 Q N 0.666 120.420 119.800 -0.077 0.000 2.084 124 Q HA -0.184 4.154 4.340 -0.004 0.000 0.202 124 Q C 2.358 178.303 176.000 -0.091 0.000 0.978 124 Q CA 1.031 56.781 55.803 -0.088 0.000 0.844 124 Q CB -0.061 28.607 28.738 -0.116 0.000 0.898 124 Q HN 0.275 nan 8.270 nan 0.000 0.426 125 L N 0.030 121.192 121.223 -0.102 0.000 2.012 125 L HA -0.228 4.110 4.340 -0.004 0.000 0.210 125 L C 2.502 179.351 176.870 -0.035 0.000 1.073 125 L CA 1.763 56.556 54.840 -0.078 0.000 0.748 125 L CB -0.807 41.214 42.059 -0.063 0.000 0.891 125 L HN 0.303 nan 8.230 nan 0.000 0.431 126 T N -1.475 113.062 114.554 -0.029 0.000 2.737 126 T HA -0.218 4.129 4.350 -0.004 0.000 0.269 126 T C 1.956 176.645 174.700 -0.018 0.000 1.040 126 T CA 1.680 63.770 62.100 -0.017 0.000 1.142 126 T CB -0.207 68.651 68.868 -0.018 0.000 0.861 126 T HN 0.184 nan 8.240 nan 0.000 0.456 127 S N -0.328 115.354 115.700 -0.029 0.000 2.595 127 S HA 0.217 4.684 4.470 -0.004 0.000 0.235 127 S C 1.637 176.222 174.600 -0.024 0.000 0.974 127 S CA 0.670 58.853 58.200 -0.028 0.000 0.942 127 S CB -0.805 62.373 63.200 -0.037 0.000 0.766 127 S HN 0.803 nan 8.310 nan 0.000 0.536 128 G N 0.312 109.100 108.800 -0.019 0.000 2.179 128 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.257 128 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.257 128 G C 0.184 175.072 174.900 -0.020 0.000 1.010 128 G CA 0.112 45.207 45.100 -0.009 0.000 0.736 128 G HN 0.874 nan 8.290 nan 0.000 0.513 129 G N -1.404 107.368 108.800 -0.045 0.000 2.473 129 G HA2 0.915 4.873 3.960 -0.004 0.000 0.321 129 G HA3 0.915 4.873 3.960 -0.004 0.000 0.321 129 G C -0.430 174.395 174.900 -0.125 0.000 1.200 129 G CA -0.177 44.882 45.100 -0.069 0.000 0.963 129 G HN 1.692 nan 8.290 nan 0.000 0.483 130 A N 0.724 123.456 122.820 -0.146 0.000 2.547 130 A HA 0.693 5.011 4.320 -0.004 0.000 0.279 130 A C -0.440 177.004 177.584 -0.233 0.000 1.088 130 A CA -0.471 51.401 52.037 -0.275 0.000 0.796 130 A CB 1.091 19.903 19.000 -0.313 0.000 1.308 130 A HN 0.777 nan 8.150 nan 0.000 0.415 131 S N 1.118 116.672 115.700 -0.244 0.000 2.478 131 S HA 0.582 5.050 4.470 -0.004 0.000 0.312 131 S C -0.163 174.318 174.600 -0.199 0.000 1.094 131 S CA -0.544 57.533 58.200 -0.206 0.000 1.081 131 S CB 1.533 64.636 63.200 -0.163 0.000 1.007 131 S HN 0.658 nan 8.310 nan 0.000 0.475 132 V N 3.850 123.654 119.914 -0.183 0.000 2.407 132 V HA 0.507 4.625 4.120 -0.004 0.000 0.278 132 V C -0.091 176.008 176.094 0.009 0.000 1.037 132 V CA -0.567 61.721 62.300 -0.021 0.000 0.900 132 V CB 1.272 33.138 31.823 0.071 0.000 0.983 132 V HN 0.662 nan 8.190 nan 0.000 0.459 133 V N 3.633 123.628 119.914 0.134 0.000 2.769 133 V HA 0.510 4.628 4.120 -0.004 0.000 0.312 133 V C -0.380 175.819 176.094 0.176 0.000 1.061 133 V CA -0.545 61.815 62.300 0.100 0.000 0.931 133 V CB 2.029 33.775 31.823 -0.129 0.000 1.010 133 V HN 1.018 nan 8.190 nan 0.000 0.433 134 c N 5.620 124.285 118.600 0.108 0.000 2.383 134 c HA 0.707 5.275 4.570 -0.004 0.000 0.330 134 c C -0.989 173.078 174.090 -0.037 0.000 1.168 134 c CA -0.634 55.707 56.329 0.019 0.000 1.374 134 c CB -0.446 42.087 42.510 0.038 0.000 2.014 134 c HN 0.642 nan 8.230 nan 0.000 0.439 135 F N 5.701 125.751 119.950 0.167 0.000 2.408 135 F HA 0.617 5.143 4.527 -0.002 0.000 0.344 135 F C 0.144 176.003 175.800 0.098 0.000 1.112 135 F CA -0.869 57.219 58.000 0.148 0.000 1.096 135 F CB 1.366 40.488 39.000 0.204 0.000 1.129 135 F HN 0.370 nan 8.300 nan 0.000 0.486 136 L N 5.252 126.679 121.223 0.341 0.000 2.356 136 L HA 0.372 4.709 4.340 -0.004 0.000 0.264 136 L C -0.378 176.726 176.870 0.389 0.000 1.029 136 L CA -0.161 54.849 54.840 0.282 0.000 0.897 136 L CB 0.117 42.311 42.059 0.226 0.000 1.256 136 L HN 0.458 nan 8.230 nan 0.000 0.444 137 N N 3.099 121.968 118.700 0.282 0.000 2.405 137 N HA 0.333 5.070 4.740 -0.004 0.000 0.299 137 N C -0.577 175.033 175.510 0.167 0.000 1.075 137 N CA -0.608 52.553 53.050 0.186 0.000 0.884 137 N CB 1.602 40.147 38.487 0.096 0.000 1.194 137 N HN 0.408 nan 8.380 nan 0.000 0.491 138 N N 1.050 119.765 118.700 0.025 0.000 2.573 138 N HA -0.203 4.535 4.740 -0.004 0.000 0.280 138 N C -1.038 174.544 175.510 0.119 0.000 1.187 138 N CA 0.910 53.962 53.050 0.002 0.000 0.717 138 N CB -1.281 37.229 38.487 0.038 0.000 0.899 138 N HN 0.456 nan 8.380 nan 0.000 0.546 139 F N -0.749 119.286 119.950 0.141 0.000 2.664 139 F HA 0.868 5.394 4.527 -0.002 0.000 0.329 139 F C -0.629 175.377 175.800 0.343 0.000 1.090 139 F CA -1.395 56.703 58.000 0.162 0.000 0.978 139 F CB 1.280 40.231 39.000 -0.081 0.000 1.378 139 F HN 0.086 nan 8.300 nan 0.000 0.495 140 Y N 1.062 121.693 120.300 0.553 0.000 2.521 140 Y HA 0.502 5.050 4.550 -0.004 0.000 0.328 140 Y C -3.072 173.112 175.900 0.473 0.000 1.151 140 Y CA -2.127 56.250 58.100 0.463 0.000 1.054 140 Y CB 2.377 41.008 38.460 0.285 0.000 1.338 140 Y HN 0.561 nan 8.280 nan 0.000 0.453 141 P HA 0.102 nan 4.420 nan 0.000 0.274 141 P C 0.054 177.206 177.300 -0.248 0.000 1.256 141 P CA -0.095 62.395 63.100 -1.017 0.000 0.795 141 P CB 1.459 32.684 31.700 -0.791 0.000 1.038 142 K N 0.686 120.750 120.400 -0.561 0.000 2.117 142 K HA -0.205 4.112 4.320 -0.004 0.000 0.215 142 K C 0.548 177.052 176.600 -0.160 0.000 1.053 142 K CA 1.900 57.757 56.287 -0.716 0.000 0.935 142 K CB -0.477 31.444 32.500 -0.965 0.000 0.719 142 K HN 0.615 nan 8.250 nan 0.000 0.460 143 D N 0.673 120.999 120.400 -0.123 0.000 2.348 143 D HA 0.163 4.801 4.640 -0.004 0.000 0.253 143 D C -0.078 176.254 176.300 0.052 0.000 1.161 143 D CA 0.038 54.015 54.000 -0.038 0.000 0.876 143 D CB 1.177 41.928 40.800 -0.080 0.000 1.160 143 D HN 0.243 nan 8.370 nan 0.000 0.459 144 I N 1.018 121.596 120.570 0.014 0.000 2.913 144 I HA 0.289 4.457 4.170 -0.004 0.000 0.302 144 I C -1.871 174.258 176.117 0.020 0.000 1.246 144 I CA -0.801 60.456 61.300 -0.071 0.000 1.010 144 I CB 2.492 40.242 38.000 -0.416 0.000 1.259 144 I HN 0.431 nan 8.210 nan 0.000 0.434 145 N N 5.891 124.590 118.700 -0.003 0.000 2.352 145 N HA 0.456 5.194 4.740 -0.004 0.000 0.291 145 N C -2.184 173.321 175.510 -0.008 0.000 1.040 145 N CA -0.301 52.769 53.050 0.034 0.000 0.864 145 N CB 2.408 40.911 38.487 0.027 0.000 1.440 145 N HN 0.369 nan 8.380 nan 0.000 0.483 146 V N 3.331 123.252 119.914 0.012 0.000 2.417 146 V HA 0.437 4.555 4.120 -0.004 0.000 0.291 146 V C -0.018 176.057 176.094 -0.032 0.000 1.024 146 V CA -0.657 61.606 62.300 -0.061 0.000 0.861 146 V CB 1.496 33.271 31.823 -0.080 0.000 0.985 146 V HN 0.550 nan 8.190 nan 0.000 0.436 147 K N 3.521 123.855 120.400 -0.110 0.000 2.221 147 K HA 0.467 4.785 4.320 -0.004 0.000 0.258 147 K C -1.429 175.089 176.600 -0.137 0.000 0.944 147 K CA -0.481 55.785 56.287 -0.035 0.000 0.823 147 K CB 2.157 34.644 32.500 -0.022 0.000 1.113 147 K HN 0.556 nan 8.250 nan 0.000 0.431 148 W N 2.111 123.407 121.300 -0.007 0.000 2.496 148 W HA 0.343 5.001 4.660 -0.005 0.000 0.327 148 W C 0.018 176.516 176.519 -0.034 0.000 1.086 148 W CA -0.410 56.931 57.345 -0.007 0.000 1.222 148 W CB 1.234 30.701 29.460 0.012 0.000 1.304 148 W HN 0.153 nan 8.180 nan 0.000 0.547 149 K N 4.301 124.817 120.400 0.193 0.000 2.507 149 K HA 0.464 4.782 4.320 -0.004 0.000 0.252 149 K C -1.055 175.503 176.600 -0.070 0.000 0.943 149 K CA -0.720 55.584 56.287 0.028 0.000 0.808 149 K CB 1.784 34.256 32.500 -0.047 0.000 1.142 149 K HN 0.359 nan 8.250 nan 0.000 0.426 150 I N 3.151 123.614 120.570 -0.179 0.000 2.330 150 I HA 0.080 4.248 4.170 -0.004 0.000 0.286 150 I C -0.183 175.696 176.117 -0.397 0.000 1.025 150 I CA -0.286 60.727 61.300 -0.479 0.000 1.197 150 I CB 1.084 38.785 38.000 -0.498 0.000 1.358 150 I HN 0.696 nan 8.210 nan 0.000 0.467 151 D N 5.374 125.552 120.400 -0.370 0.000 2.811 151 D HA -0.209 4.429 4.640 -0.004 0.000 0.231 151 D C 1.097 177.331 176.300 -0.111 0.000 1.157 151 D CA 1.679 55.572 54.000 -0.178 0.000 0.716 151 D CB -0.574 40.206 40.800 -0.033 0.000 1.077 151 D HN 1.126 nan 8.370 nan 0.000 0.428 152 G N -1.184 107.545 108.800 -0.118 0.000 2.397 152 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.211 152 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.211 152 G C 0.338 175.202 174.900 -0.060 0.000 1.077 152 G CA 0.623 45.678 45.100 -0.075 0.000 0.649 152 G HN 0.890 nan 8.290 nan 0.000 0.511 153 S N 1.152 116.814 115.700 -0.064 0.000 2.562 153 S HA 0.399 4.867 4.470 -0.004 0.000 0.281 153 S C 0.315 174.895 174.600 -0.034 0.000 1.333 153 S CA 0.512 58.684 58.200 -0.046 0.000 1.052 153 S CB 1.061 64.233 63.200 -0.048 0.000 0.884 153 S HN 0.473 nan 8.310 nan 0.000 0.506 154 E N 3.774 123.969 120.200 -0.007 0.000 2.070 154 E HA 0.073 4.421 4.350 -0.004 0.000 0.282 154 E C -0.399 176.223 176.600 0.038 0.000 1.104 154 E CA -0.559 55.856 56.400 0.025 0.000 0.876 154 E CB 0.340 30.055 29.700 0.024 0.000 1.055 154 E HN 0.448 nan 8.360 nan 0.000 0.401 155 R N 3.902 124.445 120.500 0.070 0.000 2.291 155 R HA 0.010 4.348 4.340 -0.004 0.000 0.333 155 R C 0.876 177.222 176.300 0.076 0.000 1.082 155 R CA 0.275 56.408 56.100 0.056 0.000 0.948 155 R CB 0.453 30.778 30.300 0.042 0.000 1.009 155 R HN 0.740 nan 8.270 nan 0.000 0.460 156 Q N 1.483 121.311 119.800 0.046 0.000 2.084 156 Q HA -0.114 4.224 4.340 -0.004 0.000 0.202 156 Q C 0.465 176.487 176.000 0.038 0.000 0.978 156 Q CA 1.405 57.237 55.803 0.048 0.000 0.844 156 Q CB 0.197 28.955 28.738 0.033 0.000 0.898 156 Q HN 0.647 nan 8.270 nan 0.000 0.426 157 N N -2.913 115.793 118.700 0.010 0.000 2.647 157 N HA 0.382 5.120 4.740 -0.004 0.000 0.266 157 N C 0.062 175.543 175.510 -0.049 0.000 1.373 157 N CA -0.039 53.004 53.050 -0.011 0.000 0.807 157 N CB 1.916 40.403 38.487 -0.000 0.000 1.513 157 N HN 0.135 nan 8.380 nan 0.000 0.505 158 G N -1.030 107.734 108.800 -0.060 0.000 2.176 158 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.232 158 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.232 158 G C -0.517 174.290 174.900 -0.155 0.000 0.986 158 G CA 0.141 45.184 45.100 -0.095 0.000 0.643 158 G HN 0.535 nan 8.290 nan 0.000 0.522 159 V N 0.887 120.722 119.914 -0.132 0.000 2.546 159 V HA 0.734 4.852 4.120 -0.004 0.000 0.284 159 V C 0.193 176.251 176.094 -0.061 0.000 1.050 159 V CA -0.386 61.826 62.300 -0.147 0.000 0.981 159 V CB 1.674 33.467 31.823 -0.051 0.000 0.990 159 V HN 0.390 nan 8.190 nan 0.000 0.474 160 L N 5.646 126.828 121.223 -0.069 0.000 2.446 160 L HA 0.554 4.891 4.340 -0.004 0.000 0.268 160 L C -0.424 176.409 176.870 -0.062 0.000 0.975 160 L CA -0.002 54.812 54.840 -0.045 0.000 0.848 160 L CB 1.603 43.630 42.059 -0.054 0.000 1.225 160 L HN 0.551 nan 8.230 nan 0.000 0.410 161 N N 2.231 120.873 118.700 -0.096 0.000 2.487 161 N HA 0.599 5.337 4.740 -0.004 0.000 0.292 161 N C -1.095 174.165 175.510 -0.417 0.000 1.108 161 N CA -0.369 52.493 53.050 -0.313 0.000 0.956 161 N CB 2.096 40.335 38.487 -0.414 0.000 1.176 161 N HN 0.457 nan 8.380 nan 0.000 0.484 162 S N 0.896 116.234 115.700 -0.603 0.000 2.566 162 S HA 0.532 4.999 4.470 -0.004 0.000 0.273 162 S C -1.654 172.711 174.600 -0.392 0.000 1.157 162 S CA -0.710 57.280 58.200 -0.349 0.000 0.938 162 S CB 1.020 64.183 63.200 -0.062 0.000 1.087 162 S HN 0.367 nan 8.310 nan 0.000 0.474 163 W N 1.823 123.204 121.300 0.135 0.000 2.739 163 W HA 0.325 4.982 4.660 -0.005 0.000 0.331 163 W C 0.060 176.651 176.519 0.119 0.000 1.049 163 W CA -0.737 56.699 57.345 0.151 0.000 1.234 163 W CB 1.665 31.232 29.460 0.179 0.000 1.404 163 W HN 0.394 nan 8.180 nan 0.000 0.477 164 T N 2.427 117.171 114.554 0.317 0.000 2.907 164 T HA 0.033 4.380 4.350 -0.004 0.000 0.298 164 T C 0.172 174.971 174.700 0.164 0.000 1.017 164 T CA 0.428 62.626 62.100 0.163 0.000 1.118 164 T CB 0.620 69.524 68.868 0.060 0.000 0.948 164 T HN 0.270 nan 8.240 nan 0.000 0.531 165 D N 1.016 121.460 120.400 0.073 0.000 2.314 165 D HA 0.072 4.709 4.640 -0.004 0.000 0.252 165 D C 0.435 176.559 176.300 -0.292 0.000 1.295 165 D CA 0.049 54.044 54.000 -0.009 0.000 0.995 165 D CB 0.415 41.215 40.800 -0.001 0.000 1.125 165 D HN 0.437 nan 8.370 nan 0.000 0.537 166 Q N 0.942 120.442 119.800 -0.499 0.000 2.300 166 Q HA -0.006 4.331 4.340 -0.004 0.000 0.262 166 Q C -0.984 174.826 176.000 -0.317 0.000 1.109 166 Q CA -0.457 54.930 55.803 -0.694 0.000 0.905 166 Q CB 0.375 28.729 28.738 -0.640 0.000 1.280 166 Q HN 0.292 nan 8.270 nan 0.000 0.426 167 D N 2.752 122.995 120.400 -0.262 0.000 2.422 167 D HA -0.074 4.564 4.640 -0.004 0.000 0.283 167 D C -0.301 175.928 176.300 -0.117 0.000 1.428 167 D CA 0.543 54.453 54.000 -0.150 0.000 1.117 167 D CB 0.234 40.956 40.800 -0.130 0.000 1.120 167 D HN 0.331 nan 8.370 nan 0.000 0.543 168 S N 2.950 118.593 115.700 -0.094 0.000 2.840 168 S HA 0.016 4.484 4.470 -0.004 0.000 0.235 168 S C 1.405 175.972 174.600 -0.055 0.000 0.968 168 S CA -0.257 57.898 58.200 -0.075 0.000 1.026 168 S CB 0.063 63.226 63.200 -0.061 0.000 0.788 168 S HN 0.304 nan 8.310 nan 0.000 0.487 169 K N 2.032 122.400 120.400 -0.052 0.000 2.356 169 K HA 0.062 4.380 4.320 -0.004 0.000 0.195 169 K C 0.632 177.207 176.600 -0.042 0.000 1.037 169 K CA 0.733 56.996 56.287 -0.041 0.000 1.014 169 K CB 0.377 32.856 32.500 -0.035 0.000 0.815 169 K HN 0.371 nan 8.250 nan 0.000 0.507 170 D N -1.392 118.976 120.400 -0.052 0.000 2.672 170 D HA -0.017 4.620 4.640 -0.004 0.000 0.287 170 D C -0.800 175.457 176.300 -0.070 0.000 1.559 170 D CA 0.365 54.334 54.000 -0.051 0.000 0.796 170 D CB -0.540 40.238 40.800 -0.036 0.000 1.181 170 D HN 0.015 nan 8.370 nan 0.000 0.458 171 S N -0.635 115.011 115.700 -0.091 0.000 3.410 171 S HA -0.217 4.251 4.470 -0.004 0.000 0.369 171 S C 0.121 174.656 174.600 -0.109 0.000 0.961 171 S CA 1.101 59.230 58.200 -0.119 0.000 1.248 171 S CB -2.796 60.328 63.200 -0.126 0.000 0.914 171 S HN 0.668 nan 8.310 nan 0.000 0.497 172 T N 0.557 115.033 114.554 -0.130 0.000 2.876 172 T HA 0.609 4.957 4.350 -0.004 0.000 0.289 172 T C -0.607 173.929 174.700 -0.273 0.000 1.014 172 T CA -0.697 61.352 62.100 -0.085 0.000 0.986 172 T CB 0.734 69.580 68.868 -0.036 0.000 1.021 172 T HN 0.327 nan 8.240 nan 0.000 0.458 173 Y N 2.104 122.273 120.300 -0.218 0.000 2.299 173 Y HA 0.554 5.103 4.550 -0.002 0.000 0.326 173 Y C 1.056 176.477 175.900 -0.800 0.000 1.164 173 Y CA -0.139 57.703 58.100 -0.430 0.000 1.234 173 Y CB 1.415 39.628 38.460 -0.411 0.000 1.219 173 Y HN 0.544 nan 8.280 nan 0.000 0.497 174 S N 3.976 119.535 115.700 -0.235 0.000 2.548 174 S HA 0.674 5.142 4.470 -0.004 0.000 0.286 174 S C -1.095 173.587 174.600 0.138 0.000 1.098 174 S CA -0.935 57.186 58.200 -0.132 0.000 0.930 174 S CB 1.751 64.917 63.200 -0.057 0.000 1.070 174 S HN 0.665 nan 8.310 nan 0.000 0.480 175 M N 2.659 122.409 119.600 0.251 0.000 2.484 175 M HA 0.540 5.017 4.480 -0.004 0.000 0.289 175 M C -1.521 174.884 176.300 0.175 0.000 1.206 175 M CA -0.453 54.932 55.300 0.142 0.000 0.892 175 M CB 2.034 34.725 32.600 0.152 0.000 1.712 175 M HN 0.746 nan 8.290 nan 0.000 0.462 176 S N 2.047 117.802 115.700 0.090 0.000 2.502 176 S HA 0.670 5.138 4.470 -0.004 0.000 0.304 176 S C -1.018 173.592 174.600 0.017 0.000 1.097 176 S CA -0.629 57.688 58.200 0.195 0.000 1.045 176 S CB 1.874 65.262 63.200 0.312 0.000 1.019 176 S HN 0.653 nan 8.310 nan 0.000 0.481 177 S N 2.016 117.764 115.700 0.079 0.000 2.478 177 S HA 0.686 5.154 4.470 -0.004 0.000 0.312 177 S C -0.844 173.890 174.600 0.224 0.000 1.094 177 S CA -0.411 57.881 58.200 0.154 0.000 1.081 177 S CB 1.042 64.424 63.200 0.305 0.000 1.007 177 S HN 0.809 nan 8.310 nan 0.000 0.475 178 T N 5.204 119.782 114.554 0.040 0.000 2.791 178 T HA 0.424 4.772 4.350 -0.004 0.000 0.288 178 T C -0.834 173.650 174.700 -0.360 0.000 0.999 178 T CA -0.357 61.671 62.100 -0.119 0.000 0.952 178 T CB 0.850 69.656 68.868 -0.104 0.000 0.938 178 T HN 0.531 nan 8.240 nan 0.000 0.444 179 L N 4.220 125.027 121.223 -0.694 0.000 2.272 179 L HA 0.581 4.919 4.340 -0.004 0.000 0.289 179 L C -0.297 176.341 176.870 -0.388 0.000 1.032 179 L CA 0.142 54.558 54.840 -0.707 0.000 0.810 179 L CB 1.095 42.478 42.059 -1.126 0.000 1.205 179 L HN 0.535 nan 8.230 nan 0.000 0.422 180 T N 6.355 120.760 114.554 -0.249 0.000 2.772 180 T HA 0.594 4.942 4.350 -0.004 0.000 0.288 180 T C -0.093 174.544 174.700 -0.106 0.000 0.994 180 T CA -0.295 61.707 62.100 -0.163 0.000 0.951 180 T CB 0.736 69.528 68.868 -0.127 0.000 0.933 180 T HN 0.371 nan 8.240 nan 0.000 0.447 181 L N 2.241 123.420 121.223 -0.074 0.000 2.492 181 L HA 0.723 5.061 4.340 -0.004 0.000 0.263 181 L C 1.098 177.972 176.870 0.007 0.000 1.062 181 L CA -0.975 53.864 54.840 -0.001 0.000 0.817 181 L CB 0.778 42.889 42.059 0.086 0.000 1.441 181 L HN 0.633 nan 8.230 nan 0.000 0.493 182 T N -3.902 110.680 114.554 0.047 0.000 2.929 182 T HA 0.290 4.638 4.350 -0.004 0.000 0.284 182 T C 0.694 175.448 174.700 0.090 0.000 1.014 182 T CA -0.815 61.311 62.100 0.043 0.000 1.051 182 T CB 1.512 70.403 68.868 0.039 0.000 1.028 182 T HN 0.553 nan 8.240 nan 0.000 0.485 183 K N 0.575 121.018 120.400 0.072 0.000 2.074 183 K HA -0.205 4.113 4.320 -0.004 0.000 0.209 183 K C 1.351 178.042 176.600 0.153 0.000 1.048 183 K CA 2.005 58.366 56.287 0.124 0.000 0.926 183 K CB -0.302 32.242 32.500 0.072 0.000 0.713 183 K HN 0.653 nan 8.250 nan 0.000 0.444 184 D N 0.622 121.081 120.400 0.098 0.000 2.103 184 D HA -0.229 4.409 4.640 -0.004 0.000 0.190 184 D C 1.817 178.177 176.300 0.101 0.000 0.997 184 D CA 2.054 56.103 54.000 0.082 0.000 0.833 184 D CB -0.232 40.602 40.800 0.056 0.000 0.961 184 D HN 0.601 nan 8.370 nan 0.000 0.447 185 E N -0.471 119.803 120.200 0.124 0.000 2.299 185 E HA -0.166 4.182 4.350 -0.004 0.000 0.193 185 E C 2.163 178.904 176.600 0.235 0.000 0.998 185 E CA 0.261 56.761 56.400 0.167 0.000 0.851 185 E CB -0.614 29.177 29.700 0.151 0.000 0.795 185 E HN 0.365 nan 8.360 nan 0.000 0.492 186 Y N 2.211 122.590 120.300 0.132 0.000 2.256 186 Y HA -0.119 4.429 4.550 -0.003 0.000 0.288 186 Y C 1.230 177.245 175.900 0.191 0.000 1.155 186 Y CA 1.932 60.106 58.100 0.124 0.000 1.203 186 Y CB 0.163 38.614 38.460 -0.015 0.000 0.980 186 Y HN 0.032 nan 8.280 nan 0.000 0.530 187 E N -0.368 119.800 120.200 -0.054 0.000 2.463 187 E HA 0.092 4.440 4.350 -0.004 0.000 0.193 187 E C 1.210 177.776 176.600 -0.055 0.000 1.041 187 E CA -0.096 56.246 56.400 -0.097 0.000 0.879 187 E CB 0.194 29.925 29.700 0.051 0.000 0.997 187 E HN 0.460 nan 8.360 nan 0.000 0.478 188 R N 0.485 120.963 120.500 -0.036 0.000 2.427 188 R HA 0.176 4.514 4.340 -0.004 0.000 0.262 188 R C 0.048 176.105 176.300 -0.406 0.000 0.943 188 R CA 0.185 56.190 56.100 -0.159 0.000 1.081 188 R CB 0.388 30.611 30.300 -0.129 0.000 1.166 188 R HN 0.119 nan 8.270 nan 0.000 0.534 189 H N -1.215 117.815 119.070 -0.067 0.000 2.895 189 H HA 0.136 4.689 4.556 -0.004 0.000 0.373 189 H C 0.013 175.285 175.328 -0.094 0.000 1.174 189 H CA -0.709 55.278 56.048 -0.101 0.000 1.144 189 H CB 2.062 31.724 29.762 -0.167 0.000 1.793 189 H HN -0.088 nan 8.280 nan 0.000 0.551 190 N N 1.098 119.792 118.700 -0.011 0.000 2.322 190 N HA -0.078 4.659 4.740 -0.004 0.000 0.186 190 N C 0.077 175.523 175.510 -0.106 0.000 1.037 190 N CA 0.503 53.537 53.050 -0.028 0.000 0.869 190 N CB 0.543 39.006 38.487 -0.040 0.000 1.036 190 N HN 0.540 nan 8.380 nan 0.000 0.439 191 S N -0.080 115.439 115.700 -0.302 0.000 2.462 191 S HA 0.478 4.946 4.470 -0.004 0.000 0.294 191 S C -1.126 173.052 174.600 -0.704 0.000 1.144 191 S CA -0.698 57.276 58.200 -0.377 0.000 1.088 191 S CB 0.923 63.976 63.200 -0.244 0.000 1.009 191 S HN 0.180 nan 8.310 nan 0.000 0.484 192 Y N 0.982 120.978 120.300 -0.506 0.000 2.341 192 Y HA 0.536 5.084 4.550 -0.003 0.000 0.338 192 Y C 0.370 176.128 175.900 -0.238 0.000 0.965 192 Y CA -0.568 57.319 58.100 -0.355 0.000 1.108 192 Y CB 2.456 40.623 38.460 -0.490 0.000 1.180 192 Y HN 0.703 nan 8.280 nan 0.000 0.458 193 T N 1.949 116.509 114.554 0.010 0.000 2.848 193 T HA 0.237 4.585 4.350 -0.004 0.000 0.285 193 T C -1.217 173.285 174.700 -0.330 0.000 0.995 193 T CA -0.589 61.447 62.100 -0.107 0.000 0.970 193 T CB 1.173 69.967 68.868 -0.122 0.000 0.976 193 T HN 0.723 nan 8.240 nan 0.000 0.441 194 c N 4.013 122.335 118.600 -0.465 0.000 2.184 194 c HA 0.477 5.044 4.570 -0.004 0.000 0.328 194 c C 0.482 174.301 174.090 -0.452 0.000 1.081 194 c CA -0.619 55.229 56.329 -0.802 0.000 1.533 194 c CB -1.670 40.447 42.510 -0.655 0.000 1.905 194 c HN 1.004 nan 8.230 nan 0.000 0.439 195 E N 3.577 123.535 120.200 -0.402 0.000 2.194 195 E HA 0.574 4.921 4.350 -0.004 0.000 0.284 195 E C -0.232 176.245 176.600 -0.205 0.000 1.035 195 E CA -0.003 56.258 56.400 -0.231 0.000 0.836 195 E CB 0.895 30.496 29.700 -0.166 0.000 1.070 195 E HN 0.830 nan 8.360 nan 0.000 0.401 196 A N 3.977 126.704 122.820 -0.156 0.000 2.331 196 A HA 0.530 4.848 4.320 -0.004 0.000 0.320 196 A C -0.580 176.952 177.584 -0.088 0.000 1.138 196 A CA -0.640 51.315 52.037 -0.135 0.000 0.790 196 A CB 1.841 20.751 19.000 -0.151 0.000 1.206 196 A HN 0.566 nan 8.150 nan 0.000 0.470 197 T N 2.826 117.338 114.554 -0.071 0.000 2.833 197 T HA 0.498 4.846 4.350 -0.004 0.000 0.297 197 T C -1.108 173.596 174.700 0.005 0.000 1.015 197 T CA -0.077 62.004 62.100 -0.031 0.000 0.963 197 T CB -0.060 68.790 68.868 -0.030 0.000 0.955 197 T HN 0.698 nan 8.240 nan 0.000 0.449 198 H N 3.116 122.117 119.070 -0.116 0.000 2.947 198 H HA 0.266 4.820 4.556 -0.004 0.000 0.354 198 H C 0.903 176.183 175.328 -0.081 0.000 1.085 198 H CA -0.623 55.346 56.048 -0.131 0.000 1.253 198 H CB 1.557 31.199 29.762 -0.200 0.000 1.757 198 H HN 0.588 nan 8.280 nan 0.000 0.523 199 K N 1.586 121.742 120.400 -0.408 0.000 2.054 199 K HA -0.333 3.984 4.320 -0.004 0.000 0.227 199 K C 1.538 177.994 176.600 -0.240 0.000 1.019 199 K CA 3.744 59.824 56.287 -0.346 0.000 0.978 199 K CB -0.680 31.566 32.500 -0.424 0.000 0.782 199 K HN 0.793 nan 8.250 nan 0.000 0.454 200 T N -1.795 112.570 114.554 -0.316 0.000 2.755 200 T HA -0.200 4.148 4.350 -0.004 0.000 0.266 200 T C 1.219 175.905 174.700 -0.024 0.000 1.041 200 T CA 1.680 63.719 62.100 -0.100 0.000 1.147 200 T CB -0.307 68.563 68.868 0.003 0.000 0.847 200 T HN 0.246 nan 8.240 nan 0.000 0.478 201 S N -0.262 115.427 115.700 -0.018 0.000 2.779 201 S HA 0.446 4.914 4.470 -0.004 0.000 0.293 201 S C 0.905 175.494 174.600 -0.017 0.000 1.150 201 S CA -0.426 57.772 58.200 -0.003 0.000 1.057 201 S CB 1.484 64.692 63.200 0.014 0.000 1.021 201 S HN 0.334 nan 8.310 nan 0.000 0.485 202 T N 2.784 117.326 114.554 -0.020 0.000 2.803 202 T HA -0.026 4.322 4.350 -0.004 0.000 0.269 202 T C 0.758 175.447 174.700 -0.020 0.000 1.052 202 T CA 1.091 63.177 62.100 -0.023 0.000 1.136 202 T CB -0.142 68.715 68.868 -0.019 0.000 0.864 202 T HN 0.600 nan 8.240 nan 0.000 0.467 203 S N 2.944 118.634 115.700 -0.016 0.000 2.499 203 S HA 0.382 4.850 4.470 -0.004 0.000 0.279 203 S C -2.354 172.234 174.600 -0.020 0.000 1.219 203 S CA -1.405 56.784 58.200 -0.017 0.000 1.062 203 S CB 1.066 64.257 63.200 -0.015 0.000 0.978 203 S HN 0.270 nan 8.310 nan 0.000 0.489 204 P HA 0.131 nan 4.420 nan 0.000 0.268 204 P C -0.895 176.382 177.300 -0.039 0.000 1.204 204 P CA -0.244 62.835 63.100 -0.035 0.000 0.768 204 P CB 0.260 31.934 31.700 -0.044 0.000 0.842 205 I N 4.062 124.607 120.570 -0.042 0.000 2.421 205 I HA 0.094 4.261 4.170 -0.004 0.000 0.291 205 I C 0.961 177.036 176.117 -0.070 0.000 1.089 205 I CA -0.097 61.177 61.300 -0.043 0.000 1.354 205 I CB 0.491 38.468 38.000 -0.038 0.000 1.413 205 I HN 0.187 nan 8.210 nan 0.000 0.513 206 V N 3.604 123.479 119.914 -0.065 0.000 2.864 206 V HA 0.845 4.963 4.120 -0.004 0.000 0.314 206 V C -0.645 175.407 176.094 -0.070 0.000 1.073 206 V CA -0.870 61.377 62.300 -0.088 0.000 0.956 206 V CB 2.128 33.899 31.823 -0.087 0.000 1.023 206 V HN 0.676 nan 8.190 nan 0.000 0.435 207 K N 2.396 122.743 120.400 -0.088 0.000 2.581 207 K HA 0.757 5.074 4.320 -0.004 0.000 0.249 207 K C -0.891 175.680 176.600 -0.048 0.000 0.966 207 K CA 0.455 56.707 56.287 -0.058 0.000 0.811 207 K CB 1.916 34.373 32.500 -0.071 0.000 1.223 207 K HN 1.469 nan 8.250 nan 0.000 0.438 208 S N 2.317 118.021 115.700 0.006 0.000 2.607 208 S HA 0.867 5.335 4.470 -0.004 0.000 0.273 208 S C -1.008 173.676 174.600 0.139 0.000 1.148 208 S CA -0.924 57.294 58.200 0.030 0.000 0.833 208 S CB 0.890 64.056 63.200 -0.057 0.000 1.130 208 S HN 0.541 nan 8.310 nan 0.000 0.470 209 F N -0.626 119.372 119.950 0.079 0.000 2.613 209 F HA 0.807 5.332 4.527 -0.003 0.000 0.314 209 F C -0.742 175.135 175.800 0.129 0.000 1.075 209 F CA -0.928 57.124 58.000 0.087 0.000 0.945 209 F CB 1.048 40.104 39.000 0.094 0.000 1.310 209 F HN 0.612 nan 8.300 nan 0.000 0.467 210 N N 0.623 119.451 118.700 0.213 0.000 2.966 210 N HA 0.620 5.358 4.740 -0.004 0.000 0.314 210 N C -1.223 174.430 175.510 0.237 0.000 1.397 210 N CA -0.987 52.129 53.050 0.111 0.000 0.776 210 N CB 2.111 40.628 38.487 0.051 0.000 1.576 210 N HN 0.652 nan 8.380 nan 0.000 0.592 211 R N 0.000 120.591 120.500 0.152 0.000 2.786 211 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 211 R CA 0.000 56.187 56.100 0.144 0.000 0.921 211 R CB 0.000 30.391 30.300 0.152 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535