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 1gav_1_S DATA FIRST_RESID 2 DATA SEQUENCE ATLRSFVLVD NGGTGNVTVV PVSNANGVAE WLSNNSRSQA YRVTASYRAS DATA SEQUENCE GADKRKYTIK LEVPKIVTQV VNGVELPVSA WKAYASIDLT IPIFAATDDV DATA SEQUENCE TVISKSLAGL FKVGNPIAEA ISSQSGFYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.614 177.584 0.050 0.000 1.274 2 A CA 0.000 52.059 52.037 0.037 0.000 0.836 2 A CB 0.000 19.018 19.000 0.029 0.000 0.831 3 T N -2.475 112.117 114.554 0.063 0.000 3.000 3 T HA 0.301 4.651 4.350 0.000 0.000 0.248 3 T C 0.541 175.352 174.700 0.186 0.000 1.034 3 T CA 0.212 62.367 62.100 0.092 0.000 1.060 3 T CB -0.080 68.837 68.868 0.081 0.000 0.983 3 T HN 0.562 nan 8.240 nan 0.000 0.482 4 L N 4.264 125.555 121.223 0.113 0.000 2.375 4 L HA 0.456 4.796 4.340 0.000 0.000 0.276 4 L C -0.071 176.872 176.870 0.121 0.000 1.162 4 L CA -0.533 54.342 54.840 0.058 0.000 0.991 4 L CB -1.090 40.910 42.059 -0.099 0.000 1.315 4 L HN 0.327 nan 8.230 nan 0.000 0.431 5 R N 1.423 122.130 120.500 0.344 0.000 2.680 5 R HA 0.653 4.993 4.340 0.000 0.000 0.269 5 R C -0.552 176.087 176.300 0.565 0.000 1.026 5 R CA -0.609 55.682 56.100 0.320 0.000 0.889 5 R CB 0.561 30.983 30.300 0.203 0.000 1.241 5 R HN 0.370 nan 8.270 nan 0.000 0.463 6 S N 0.853 116.790 115.700 0.396 0.000 2.576 6 S HA 0.487 4.957 4.470 0.000 0.000 0.272 6 S C -0.043 174.793 174.600 0.393 0.000 1.352 6 S CA -0.356 58.070 58.200 0.377 0.000 1.021 6 S CB -0.109 63.194 63.200 0.171 0.000 0.887 6 S HN 0.547 nan 8.310 nan 0.000 0.542 7 F N -2.667 117.291 119.950 0.013 0.000 2.741 7 F HA 0.596 5.123 4.527 0.000 0.000 0.311 7 F C -1.533 174.209 175.800 -0.097 0.000 1.149 7 F CA -1.720 56.245 58.000 -0.060 0.000 0.930 7 F CB 0.527 39.457 39.000 -0.117 0.000 1.312 7 F HN 0.363 nan 8.300 nan 0.000 0.450 8 V N 3.429 123.317 119.914 -0.044 0.000 2.427 8 V HA 0.112 4.232 4.120 0.000 0.000 0.268 8 V C 0.748 176.727 176.094 -0.192 0.000 1.046 8 V CA -0.140 62.060 62.300 -0.167 0.000 0.970 8 V CB 0.703 32.487 31.823 -0.065 0.000 1.001 8 V HN 0.895 nan 8.190 nan 0.000 0.476 9 L N 6.610 127.601 121.223 -0.388 0.000 2.127 9 L HA 0.225 4.565 4.340 0.000 0.000 0.203 9 L C 0.733 177.492 176.870 -0.186 0.000 1.080 9 L CA 1.759 56.416 54.840 -0.304 0.000 0.768 9 L CB 0.443 42.244 42.059 -0.431 0.000 0.924 9 L HN 0.444 nan 8.230 nan 0.000 0.444 10 V N 1.044 120.818 119.914 -0.234 0.000 2.407 10 V HA 0.318 4.438 4.120 0.000 0.000 0.291 10 V C -1.142 174.878 176.094 -0.123 0.000 1.018 10 V CA -0.820 61.381 62.300 -0.165 0.000 0.842 10 V CB 1.307 32.998 31.823 -0.219 0.000 0.996 10 V HN 0.115 nan 8.190 nan 0.000 0.426 11 D N 3.817 124.174 120.400 -0.071 0.000 2.467 11 D HA 0.240 4.880 4.640 0.000 0.000 0.220 11 D C 0.239 176.517 176.300 -0.037 0.000 1.103 11 D CA -0.201 53.768 54.000 -0.051 0.000 0.886 11 D CB 0.365 41.147 40.800 -0.031 0.000 1.025 11 D HN 0.564 nan 8.370 nan 0.000 0.514 12 N N 2.501 121.176 118.700 -0.042 0.000 2.994 12 N HA 0.336 5.076 4.740 0.000 0.000 0.306 12 N C 1.159 176.656 175.510 -0.022 0.000 1.348 12 N CA -0.037 52.996 53.050 -0.027 0.000 1.109 12 N CB 0.869 39.338 38.487 -0.029 0.000 1.415 12 N HN 0.601 nan 8.380 nan 0.000 0.529 13 G N 0.785 109.573 108.800 -0.019 0.000 5.306 13 G HA2 -0.348 3.612 3.960 0.000 0.000 0.318 13 G HA3 -0.348 3.612 3.960 0.000 0.000 0.318 13 G C 0.728 175.617 174.900 -0.018 0.000 1.413 13 G CA 0.249 45.340 45.100 -0.015 0.000 0.981 13 G HN 0.553 nan 8.290 nan 0.000 0.788 14 G N -1.175 107.613 108.800 -0.020 0.000 3.934 14 G HA2 0.528 4.488 3.960 0.000 0.000 0.212 14 G HA3 0.528 4.488 3.960 0.000 0.000 0.212 14 G C 0.971 175.858 174.900 -0.023 0.000 1.126 14 G CA 1.586 46.673 45.100 -0.021 0.000 0.877 14 G HN 1.638 nan 8.290 nan 0.000 0.556 15 T N -1.772 112.768 114.554 -0.023 0.000 3.523 15 T HA 0.284 4.634 4.350 0.000 0.000 0.216 15 T C 2.107 176.788 174.700 -0.032 0.000 0.922 15 T CA 1.255 63.341 62.100 -0.023 0.000 1.558 15 T CB -0.544 68.313 68.868 -0.017 0.000 1.424 15 T HN 0.380 nan 8.240 nan 0.000 0.452 16 G N 2.918 111.698 108.800 -0.032 0.000 3.375 16 G HA2 0.168 4.128 3.960 0.000 0.000 0.247 16 G HA3 0.168 4.128 3.960 0.000 0.000 0.247 16 G C -0.048 174.810 174.900 -0.070 0.000 1.343 16 G CA -0.576 44.499 45.100 -0.042 0.000 1.368 16 G HN 0.439 nan 8.290 nan 0.000 0.549 17 N N 0.230 118.885 118.700 -0.075 0.000 2.454 17 N HA 0.110 4.850 4.740 0.000 0.000 0.260 17 N C -0.086 175.331 175.510 -0.156 0.000 1.218 17 N CA 0.089 53.076 53.050 -0.105 0.000 0.904 17 N CB 1.775 40.211 38.487 -0.084 0.000 1.065 17 N HN -0.088 nan 8.380 nan 0.000 0.462 18 V N 2.848 122.620 119.914 -0.237 0.000 2.318 18 V HA 0.213 4.333 4.120 0.000 0.000 0.271 18 V C 0.501 176.390 176.094 -0.342 0.000 1.030 18 V CA -0.443 61.645 62.300 -0.354 0.000 0.844 18 V CB 0.713 32.146 31.823 -0.649 0.000 1.015 18 V HN 0.577 nan 8.190 nan 0.000 0.460 19 T N 4.326 118.722 114.554 -0.263 0.000 2.928 19 T HA 0.614 4.964 4.350 0.000 0.000 0.284 19 T C -0.445 174.084 174.700 -0.285 0.000 1.008 19 T CA -0.328 61.614 62.100 -0.263 0.000 1.057 19 T CB 2.095 70.871 68.868 -0.154 0.000 1.018 19 T HN 0.348 nan 8.240 nan 0.000 0.493 20 V N 3.090 122.778 119.914 -0.376 0.000 2.709 20 V HA 0.693 4.813 4.120 0.000 0.000 0.308 20 V C -0.624 175.432 176.094 -0.062 0.000 1.062 20 V CA -0.612 61.520 62.300 -0.279 0.000 0.901 20 V CB 1.974 33.494 31.823 -0.505 0.000 1.003 20 V HN 0.804 nan 8.190 nan 0.000 0.425 21 V N 4.037 124.019 119.914 0.113 0.000 2.919 21 V HA 0.784 4.905 4.120 0.000 0.000 0.316 21 V C -2.827 173.397 176.094 0.216 0.000 1.077 21 V CA -3.006 59.423 62.300 0.215 0.000 0.977 21 V CB 1.823 33.701 31.823 0.091 0.000 1.039 21 V HN 0.703 nan 8.190 nan 0.000 0.441 22 P HA 0.344 nan 4.420 nan 0.000 0.271 22 P C 0.176 177.395 177.300 -0.136 0.000 1.216 22 P CA 0.147 63.077 63.100 -0.284 0.000 0.771 22 P CB 1.204 32.740 31.700 -0.273 0.000 0.864 23 V N 0.845 120.666 119.914 -0.154 0.000 3.408 23 V HA 0.149 4.269 4.120 0.000 0.000 0.263 23 V C 0.539 176.583 176.094 -0.084 0.000 1.503 23 V CA 0.702 62.956 62.300 -0.076 0.000 1.046 23 V CB 0.530 32.339 31.823 -0.022 0.000 0.851 23 V HN 0.715 nan 8.190 nan 0.000 0.435 24 S N -0.232 115.393 115.700 -0.125 0.000 2.611 24 S HA 0.599 5.069 4.470 0.000 0.000 0.268 24 S C -1.140 173.381 174.600 -0.132 0.000 1.156 24 S CA -0.394 57.747 58.200 -0.098 0.000 0.817 24 S CB 2.374 65.542 63.200 -0.053 0.000 1.122 24 S HN 0.073 nan 8.310 nan 0.000 0.466 25 N N 0.165 118.810 118.700 -0.093 0.000 2.604 25 N HA 0.425 5.165 4.740 0.000 0.000 0.284 25 N C -0.703 174.778 175.510 -0.048 0.000 1.716 25 N CA 0.169 53.164 53.050 -0.090 0.000 0.859 25 N CB 1.044 39.467 38.487 -0.107 0.000 1.403 25 N HN 0.985 nan 8.380 nan 0.000 0.501 26 A N 0.784 123.584 122.820 -0.033 0.000 2.327 26 A HA 0.475 4.795 4.320 0.000 0.000 0.283 26 A C 0.643 178.223 177.584 -0.007 0.000 1.127 26 A CA -0.207 51.820 52.037 -0.017 0.000 0.810 26 A CB 0.211 19.204 19.000 -0.012 0.000 1.066 26 A HN 0.494 nan 8.150 nan 0.000 0.492 27 N N 0.769 119.466 118.700 -0.005 0.000 2.708 27 N HA -0.236 4.504 4.740 0.000 0.000 0.249 27 N C 0.866 176.379 175.510 0.005 0.000 1.097 27 N CA 1.668 54.718 53.050 0.000 0.000 0.710 27 N CB -1.421 37.068 38.487 0.004 0.000 1.032 27 N HN 2.080 nan 8.380 nan 0.000 0.551 28 G N -1.739 107.063 108.800 0.003 0.000 2.160 28 G HA2 -0.307 3.653 3.960 0.000 0.000 0.251 28 G HA3 -0.307 3.653 3.960 0.000 0.000 0.251 28 G C -0.051 174.868 174.900 0.033 0.000 1.008 28 G CA 0.384 45.494 45.100 0.016 0.000 0.724 28 G HN 0.470 nan 8.290 nan 0.000 0.514 29 V N 0.747 120.674 119.914 0.021 0.000 2.313 29 V HA 0.742 4.862 4.120 0.000 0.000 0.278 29 V C 0.721 176.813 176.094 -0.002 0.000 1.017 29 V CA -0.473 61.850 62.300 0.039 0.000 0.823 29 V CB 1.195 33.045 31.823 0.044 0.000 1.010 29 V HN 1.007 nan 8.190 nan 0.000 0.443 30 A N 4.244 127.057 122.820 -0.011 0.000 2.388 30 A HA 0.657 4.977 4.320 0.000 0.000 0.257 30 A C 0.078 177.591 177.584 -0.119 0.000 1.095 30 A CA -0.237 51.679 52.037 -0.201 0.000 0.791 30 A CB 0.491 19.287 19.000 -0.341 0.000 1.029 30 A HN 0.864 nan 8.150 nan 0.000 0.489 31 E N 2.970 123.028 120.200 -0.236 0.000 2.265 31 E HA 0.311 4.661 4.350 0.000 0.000 0.262 31 E C -1.380 175.221 176.600 0.002 0.000 0.889 31 E CA -0.457 55.956 56.400 0.022 0.000 0.789 31 E CB 0.900 30.621 29.700 0.035 0.000 1.221 31 E HN 0.774 nan 8.360 nan 0.000 0.414 32 W N 4.583 125.931 121.300 0.080 0.000 2.509 32 W HA 0.572 5.232 4.660 0.000 0.000 0.351 32 W C -0.209 176.324 176.519 0.025 0.000 1.107 32 W CA -0.871 56.511 57.345 0.062 0.000 1.264 32 W CB 1.628 31.148 29.460 0.100 0.000 1.312 32 W HN 0.331 nan 8.180 nan 0.000 0.608 33 L N 1.504 122.873 121.223 0.243 0.000 2.434 33 L HA 0.210 4.550 4.340 0.000 0.000 0.260 33 L C 0.385 177.298 176.870 0.072 0.000 0.983 33 L CA -0.431 54.487 54.840 0.130 0.000 0.820 33 L CB 2.571 44.681 42.059 0.086 0.000 1.361 33 L HN 0.486 nan 8.230 nan 0.000 0.410 34 S N 0.785 116.525 115.700 0.066 0.000 2.634 34 S HA 0.153 4.623 4.470 0.000 0.000 0.261 34 S C -0.022 174.595 174.600 0.028 0.000 1.271 34 S CA -0.573 57.643 58.200 0.026 0.000 0.985 34 S CB 0.818 64.088 63.200 0.116 0.000 0.968 34 S HN 0.643 nan 8.310 nan 0.000 0.568 35 N N 1.817 120.521 118.700 0.007 0.000 2.807 35 N HA 0.272 5.012 4.740 0.000 0.000 0.259 35 N C -1.067 174.451 175.510 0.014 0.000 1.149 35 N CA -0.174 52.879 53.050 0.006 0.000 1.042 35 N CB -0.875 37.607 38.487 -0.008 0.000 1.367 35 N HN 0.576 nan 8.380 nan 0.000 0.516 36 N N -0.301 118.410 118.700 0.018 0.000 2.934 36 N HA 0.210 4.950 4.740 0.000 0.000 0.253 36 N C -1.165 174.346 175.510 0.003 0.000 1.466 36 N CA -0.601 52.455 53.050 0.010 0.000 0.858 36 N CB 1.240 39.736 38.487 0.015 0.000 1.459 36 N HN 0.430 nan 8.380 nan 0.000 0.532 37 S N 0.282 115.978 115.700 -0.007 0.000 2.585 37 S HA 0.208 4.678 4.470 0.000 0.000 0.273 37 S C 1.302 175.897 174.600 -0.008 0.000 1.339 37 S CA -0.469 57.726 58.200 -0.007 0.000 1.028 37 S CB 1.073 64.265 63.200 -0.012 0.000 0.906 37 S HN 0.419 nan 8.310 nan 0.000 0.528 38 R N 1.726 122.224 120.500 -0.003 0.000 2.170 38 R HA -0.111 4.229 4.340 0.000 0.000 0.242 38 R C 2.370 178.662 176.300 -0.012 0.000 1.145 38 R CA 1.567 57.667 56.100 -0.000 0.000 0.984 38 R CB -1.682 28.622 30.300 0.007 0.000 0.869 38 R HN 0.934 nan 8.270 nan 0.000 0.455 39 S N 0.507 116.196 115.700 -0.018 0.000 2.474 39 S HA -0.125 4.345 4.470 0.000 0.000 0.235 39 S C 1.138 175.704 174.600 -0.056 0.000 0.997 39 S CA 0.765 58.948 58.200 -0.029 0.000 0.949 39 S CB -0.002 63.183 63.200 -0.025 0.000 0.766 39 S HN 0.489 nan 8.310 nan 0.000 0.517 40 Q N 0.212 119.974 119.800 -0.064 0.000 2.063 40 Q HA 0.562 4.902 4.340 0.000 0.000 0.245 40 Q C -0.288 175.647 176.000 -0.110 0.000 0.828 40 Q CA -0.153 55.585 55.803 -0.109 0.000 1.089 40 Q CB 1.145 29.820 28.738 -0.105 0.000 1.232 40 Q HN 0.492 nan 8.270 nan 0.000 0.445 41 A N 0.366 123.146 122.820 -0.067 0.000 2.304 41 A HA 0.574 4.894 4.320 0.000 0.000 0.301 41 A C -1.006 176.553 177.584 -0.042 0.000 1.132 41 A CA -0.343 51.686 52.037 -0.013 0.000 0.819 41 A CB 0.334 19.353 19.000 0.031 0.000 1.094 41 A HN 0.250 nan 8.150 nan 0.000 0.492 42 Y N 0.662 120.918 120.300 -0.073 0.000 2.411 42 Y HA 0.391 4.941 4.550 0.000 0.000 0.333 42 Y C 1.016 176.887 175.900 -0.047 0.000 1.186 42 Y CA 1.079 59.130 58.100 -0.081 0.000 1.381 42 Y CB 0.578 38.979 38.460 -0.099 0.000 1.273 42 Y HN 0.741 nan 8.280 nan 0.000 0.546 43 R N 1.592 122.155 120.500 0.104 0.000 2.673 43 R HA 0.804 5.144 4.340 0.000 0.000 0.281 43 R C -2.359 174.017 176.300 0.128 0.000 0.991 43 R CA -0.657 55.511 56.100 0.112 0.000 0.896 43 R CB 1.635 31.982 30.300 0.078 0.000 1.201 43 R HN 0.541 nan 8.270 nan 0.000 0.457 44 V N 2.355 122.393 119.914 0.206 0.000 2.841 44 V HA 0.560 4.680 4.120 0.000 0.000 0.310 44 V C -0.622 175.711 176.094 0.398 0.000 1.090 44 V CA -0.601 61.838 62.300 0.231 0.000 0.930 44 V CB 2.263 34.172 31.823 0.145 0.000 1.014 44 V HN 1.006 nan 8.190 nan 0.000 0.425 45 T N 0.841 115.587 114.554 0.321 0.000 2.903 45 T HA 0.953 5.303 4.350 0.000 0.000 0.299 45 T C -0.690 174.211 174.700 0.336 0.000 1.093 45 T CA -0.445 61.870 62.100 0.357 0.000 1.002 45 T CB 2.225 71.224 68.868 0.219 0.000 1.127 45 T HN 1.455 nan 8.240 nan 0.000 0.488 46 A N 1.342 124.386 122.820 0.374 0.000 2.572 46 A HA 0.947 5.267 4.320 0.000 0.000 0.295 46 A C -0.417 177.320 177.584 0.255 0.000 1.072 46 A CA -0.581 51.649 52.037 0.321 0.000 0.691 46 A CB 1.544 20.794 19.000 0.417 0.000 1.291 46 A HN 2.000 nan 8.150 nan 0.000 0.404 47 S N 0.171 116.016 115.700 0.241 0.000 2.537 47 S HA 0.694 5.164 4.470 0.000 0.000 0.270 47 S C -1.688 173.049 174.600 0.228 0.000 1.142 47 S CA -0.548 57.769 58.200 0.194 0.000 0.870 47 S CB 1.553 64.829 63.200 0.127 0.000 1.112 47 S HN 1.578 nan 8.310 nan 0.000 0.466 48 Y N 1.712 121.991 120.300 -0.036 0.000 2.326 48 Y HA 0.689 5.239 4.550 0.000 0.000 0.329 48 Y C -0.458 175.336 175.900 -0.177 0.000 0.973 48 Y CA -0.857 57.098 58.100 -0.242 0.000 1.162 48 Y CB 1.302 39.584 38.460 -0.296 0.000 1.147 48 Y HN 0.945 nan 8.280 nan 0.000 0.456 49 R N 2.988 123.291 120.500 -0.329 0.000 2.836 49 R HA 0.883 5.223 4.340 0.000 0.000 0.269 49 R C -1.013 175.053 176.300 -0.391 0.000 1.010 49 R CA -1.310 54.600 56.100 -0.317 0.000 0.930 49 R CB 1.828 32.043 30.300 -0.142 0.000 1.218 49 R HN 0.696 nan 8.270 nan 0.000 0.473 50 A N 0.701 123.344 122.820 -0.295 0.000 2.322 50 A HA 0.475 4.795 4.320 0.000 0.000 0.269 50 A C -0.409 177.081 177.584 -0.156 0.000 1.094 50 A CA -0.100 51.789 52.037 -0.247 0.000 0.807 50 A CB 1.037 19.920 19.000 -0.196 0.000 1.047 50 A HN 0.446 nan 8.150 nan 0.000 0.487 51 S N 0.877 116.503 115.700 -0.124 0.000 2.672 51 S HA 0.623 5.093 4.470 0.000 0.000 0.291 51 S C 0.107 174.672 174.600 -0.057 0.000 1.145 51 S CA 0.722 58.879 58.200 -0.072 0.000 1.013 51 S CB 0.127 63.297 63.200 -0.050 0.000 1.017 51 S HN 2.787 nan 8.310 nan 0.000 0.487 52 G N 3.094 111.868 108.800 -0.043 0.000 2.750 52 G HA2 0.104 4.064 3.960 0.000 0.000 0.228 52 G HA3 0.104 4.064 3.960 0.000 0.000 0.228 52 G C 0.552 175.425 174.900 -0.045 0.000 1.367 52 G CA -0.229 44.852 45.100 -0.031 0.000 0.871 52 G HN 1.839 nan 8.290 nan 0.000 0.560 53 A N -0.448 122.351 122.820 -0.034 0.000 2.308 53 A HA 0.507 4.827 4.320 0.000 0.000 0.217 53 A C 1.149 178.694 177.584 -0.065 0.000 1.216 53 A CA 1.508 53.519 52.037 -0.044 0.000 0.864 53 A CB -0.011 18.976 19.000 -0.022 0.000 0.902 53 A HN 1.516 nan 8.150 nan 0.000 0.499 54 D N -1.212 119.146 120.400 -0.069 0.000 2.783 54 D HA 0.188 4.828 4.640 0.000 0.000 0.306 54 D C -0.232 175.992 176.300 -0.126 0.000 1.633 54 D CA -0.024 53.902 54.000 -0.124 0.000 0.796 54 D CB -0.468 40.314 40.800 -0.031 0.000 1.230 54 D HN 0.280 nan 8.370 nan 0.000 0.441 55 K N -0.259 120.081 120.400 -0.099 0.000 2.522 55 K HA 0.666 4.986 4.320 0.000 0.000 0.275 55 K C -0.617 175.922 176.600 -0.102 0.000 1.006 55 K CA -0.896 55.349 56.287 -0.071 0.000 0.890 55 K CB 2.390 34.879 32.500 -0.019 0.000 1.475 55 K HN -0.203 nan 8.250 nan 0.000 0.441 56 R N 1.061 121.513 120.500 -0.080 0.000 2.808 56 R HA 0.480 4.820 4.340 0.000 0.000 0.272 56 R C -1.273 174.991 176.300 -0.061 0.000 0.995 56 R CA -0.978 55.025 56.100 -0.163 0.000 0.917 56 R CB 2.158 32.330 30.300 -0.213 0.000 1.217 56 R HN 0.572 nan 8.270 nan 0.000 0.471 57 K N 1.322 121.654 120.400 -0.113 0.000 2.565 57 K HA 0.381 4.701 4.320 0.000 0.000 0.249 57 K C -1.539 175.103 176.600 0.069 0.000 0.958 57 K CA -0.456 55.847 56.287 0.026 0.000 0.806 57 K CB 1.267 33.774 32.500 0.012 0.000 1.194 57 K HN 0.419 nan 8.250 nan 0.000 0.434 58 Y N 1.167 121.594 120.300 0.210 0.000 2.334 58 Y HA 0.348 4.898 4.550 0.000 0.000 0.328 58 Y C 0.021 175.995 175.900 0.123 0.000 1.130 58 Y CA -0.124 58.093 58.100 0.196 0.000 1.163 58 Y CB 2.282 40.805 38.460 0.105 0.000 1.207 58 Y HN 0.400 nan 8.280 nan 0.000 0.471 59 T N 4.918 119.636 114.554 0.275 0.000 2.890 59 T HA 0.603 4.953 4.350 0.000 0.000 0.295 59 T C -0.699 174.107 174.700 0.176 0.000 0.993 59 T CA -0.529 61.681 62.100 0.183 0.000 0.979 59 T CB 0.396 69.346 68.868 0.136 0.000 0.967 59 T HN 0.346 nan 8.240 nan 0.000 0.441 60 I N 2.649 123.303 120.570 0.139 0.000 2.509 60 I HA 0.543 4.713 4.170 0.000 0.000 0.293 60 I C -0.209 175.966 176.117 0.097 0.000 1.020 60 I CA -0.869 60.500 61.300 0.115 0.000 1.088 60 I CB 2.168 40.204 38.000 0.060 0.000 1.267 60 I HN 0.285 nan 8.210 nan 0.000 0.430 61 K N 5.320 125.786 120.400 0.111 0.000 2.427 61 K HA 0.692 5.012 4.320 0.000 0.000 0.252 61 K C -1.661 174.999 176.600 0.100 0.000 0.931 61 K CA -0.815 55.538 56.287 0.111 0.000 0.793 61 K CB 2.946 35.528 32.500 0.135 0.000 1.211 61 K HN 0.300 nan 8.250 nan 0.000 0.426 62 L N 1.359 122.630 121.223 0.079 0.000 2.365 62 L HA 0.453 4.793 4.340 0.000 0.000 0.273 62 L C -1.344 175.530 176.870 0.007 0.000 1.000 62 L CA -0.057 54.809 54.840 0.044 0.000 0.819 62 L CB 1.945 44.007 42.059 0.005 0.000 1.284 62 L HN 0.614 nan 8.230 nan 0.000 0.418 63 E N 3.833 124.008 120.200 -0.041 0.000 2.216 63 E HA 0.500 4.850 4.350 0.000 0.000 0.260 63 E C -1.502 174.974 176.600 -0.207 0.000 0.880 63 E CA -0.618 55.658 56.400 -0.207 0.000 0.765 63 E CB 2.217 31.816 29.700 -0.169 0.000 1.174 63 E HN 0.439 nan 8.360 nan 0.000 0.417 64 V N 6.021 125.776 119.914 -0.265 0.000 2.334 64 V HA 0.341 4.461 4.120 0.000 0.000 0.281 64 V C -2.045 173.808 176.094 -0.401 0.000 1.016 64 V CA -1.640 60.481 62.300 -0.300 0.000 0.832 64 V CB 1.077 32.854 31.823 -0.077 0.000 0.999 64 V HN 0.550 nan 8.190 nan 0.000 0.439 65 P HA 0.375 nan 4.420 nan 0.000 0.281 65 P C -1.168 175.731 177.300 -0.668 0.000 1.264 65 P CA -0.915 61.851 63.100 -0.558 0.000 0.824 65 P CB 1.711 33.105 31.700 -0.510 0.000 1.092 66 K N 2.466 122.358 120.400 -0.846 0.000 2.354 66 K HA 0.347 4.667 4.320 0.000 0.000 0.257 66 K C -0.362 175.886 176.600 -0.587 0.000 1.062 66 K CA -0.550 55.141 56.287 -0.992 0.000 0.971 66 K CB -1.216 30.110 32.500 -1.957 0.000 1.305 66 K HN 0.331 nan 8.250 nan 0.000 0.449 67 I N 5.890 126.227 120.570 -0.389 0.000 2.494 67 I HA 0.093 4.263 4.170 0.000 0.000 0.289 67 I C 0.175 176.182 176.117 -0.184 0.000 1.106 67 I CA -0.337 60.815 61.300 -0.248 0.000 1.369 67 I CB -0.041 37.859 38.000 -0.166 0.000 1.410 67 I HN 0.348 nan 8.210 nan 0.000 0.523 68 V N 2.075 121.893 119.914 -0.161 0.000 3.181 68 V HA 0.595 4.715 4.120 0.000 0.000 0.308 68 V C -0.330 175.717 176.094 -0.078 0.000 1.214 68 V CA -0.637 61.596 62.300 -0.111 0.000 1.053 68 V CB 2.087 33.842 31.823 -0.114 0.000 1.069 68 V HN 0.540 nan 8.190 nan 0.000 0.441 69 T N 2.547 117.068 114.554 -0.055 0.000 2.821 69 T HA 0.414 4.764 4.350 0.000 0.000 0.307 69 T C -0.334 174.348 174.700 -0.031 0.000 1.034 69 T CA -0.035 62.042 62.100 -0.040 0.000 0.953 69 T CB 0.815 69.665 68.868 -0.030 0.000 0.968 69 T HN 0.903 nan 8.240 nan 0.000 0.462 70 Q N 2.598 122.381 119.800 -0.029 0.000 2.354 70 Q HA 0.510 4.850 4.340 0.000 0.000 0.244 70 Q C -0.633 175.359 176.000 -0.014 0.000 0.969 70 Q CA -0.604 55.188 55.803 -0.019 0.000 0.885 70 Q CB 0.739 29.466 28.738 -0.018 0.000 1.241 70 Q HN 0.599 nan 8.270 nan 0.000 0.461 71 V N 0.612 120.521 119.914 -0.009 0.000 2.488 71 V HA 0.514 4.634 4.120 0.000 0.000 0.293 71 V C -0.860 175.232 176.094 -0.004 0.000 1.027 71 V CA -0.894 61.402 62.300 -0.007 0.000 0.862 71 V CB 1.489 33.308 31.823 -0.006 0.000 1.008 71 V HN 0.475 nan 8.190 nan 0.000 0.428 72 V N 5.800 125.712 119.914 -0.003 0.000 2.304 72 V HA 0.533 4.653 4.120 0.000 0.000 0.278 72 V C 0.303 176.396 176.094 -0.001 0.000 1.018 72 V CA -0.464 61.835 62.300 -0.001 0.000 0.814 72 V CB 0.650 32.473 31.823 -0.001 0.000 1.021 72 V HN 1.053 nan 8.190 nan 0.000 0.440 73 N N 4.019 122.718 118.700 -0.001 0.000 2.783 73 N HA -0.189 4.551 4.740 0.000 0.000 0.247 73 N C 1.152 176.661 175.510 -0.001 0.000 1.089 73 N CA 1.108 54.157 53.050 -0.001 0.000 0.690 73 N CB -1.285 37.202 38.487 -0.000 0.000 0.991 73 N HN 1.381 nan 8.380 nan 0.000 0.552 74 G N -1.972 106.827 108.800 -0.002 0.000 2.220 74 G HA2 -0.375 3.585 3.960 0.000 0.000 0.269 74 G HA3 -0.375 3.585 3.960 0.000 0.000 0.269 74 G C 0.149 175.047 174.900 -0.004 0.000 0.977 74 G CA 0.456 45.554 45.100 -0.003 0.000 0.634 74 G HN 0.642 nan 8.290 nan 0.000 0.539 75 V N 2.747 122.659 119.914 -0.004 0.000 2.287 75 V HA 0.325 4.445 4.120 0.000 0.000 0.246 75 V C 0.749 176.840 176.094 -0.006 0.000 1.165 75 V CA 0.178 62.475 62.300 -0.004 0.000 1.088 75 V CB 0.133 31.954 31.823 -0.003 0.000 1.242 75 V HN 0.585 nan 8.190 nan 0.000 0.497 76 E N 5.451 125.647 120.200 -0.007 0.000 2.217 76 E HA 0.484 4.834 4.350 0.000 0.000 0.279 76 E C -0.848 175.745 176.600 -0.012 0.000 1.068 76 E CA -0.418 55.976 56.400 -0.010 0.000 0.882 76 E CB 1.074 30.767 29.700 -0.011 0.000 1.039 76 E HN 0.493 nan 8.360 nan 0.000 0.418 77 L N 4.934 126.149 121.223 -0.014 0.000 2.325 77 L HA 0.459 4.799 4.340 0.000 0.000 0.278 77 L C -2.126 174.730 176.870 -0.023 0.000 1.023 77 L CA -2.510 52.321 54.840 -0.016 0.000 0.811 77 L CB 2.052 44.103 42.059 -0.014 0.000 1.249 77 L HN 0.472 nan 8.230 nan 0.000 0.431 78 P HA 0.263 nan 4.420 nan 0.000 0.293 78 P C -0.962 176.312 177.300 -0.043 0.000 1.313 78 P CA -0.156 62.922 63.100 -0.036 0.000 0.787 78 P CB 1.684 33.365 31.700 -0.032 0.000 0.910 79 V N 0.784 120.663 119.914 -0.059 0.000 3.076 79 V HA 0.817 4.937 4.120 0.000 0.000 0.311 79 V C -0.638 175.391 176.094 -0.109 0.000 1.346 79 V CA -1.192 61.069 62.300 -0.066 0.000 1.056 79 V CB 1.526 33.321 31.823 -0.047 0.000 1.093 79 V HN 0.547 nan 8.190 nan 0.000 0.468 80 S N -0.530 115.098 115.700 -0.121 0.000 2.532 80 S HA 0.803 5.273 4.470 0.000 0.000 0.299 80 S C 0.657 175.143 174.600 -0.191 0.000 1.105 80 S CA -0.042 58.034 58.200 -0.205 0.000 1.018 80 S CB 1.454 64.514 63.200 -0.232 0.000 1.021 80 S HN 1.819 nan 8.310 nan 0.000 0.483 81 A N 2.542 125.173 122.820 -0.315 0.000 1.940 81 A HA 0.197 4.517 4.320 0.000 0.000 0.219 81 A C 0.787 178.358 177.584 -0.022 0.000 1.176 81 A CA 1.001 52.907 52.037 -0.218 0.000 0.631 81 A CB -0.621 18.160 19.000 -0.365 0.000 0.814 81 A HN 1.109 nan 8.150 nan 0.000 0.446 82 W N -3.894 117.389 121.300 -0.028 0.000 2.929 82 W HA 0.628 5.288 4.660 0.000 0.000 0.363 82 W C -1.563 174.922 176.519 -0.056 0.000 1.168 82 W CA -1.060 56.279 57.345 -0.011 0.000 1.163 82 W CB 0.218 29.681 29.460 0.006 0.000 1.455 82 W HN -0.160 nan 8.180 nan 0.000 0.568 83 K N 0.758 121.413 120.400 0.424 0.000 2.435 83 K HA 0.742 5.062 4.320 0.000 0.000 0.251 83 K C -0.849 175.853 176.600 0.169 0.000 0.954 83 K CA -0.780 55.569 56.287 0.103 0.000 0.820 83 K CB 2.828 35.171 32.500 -0.261 0.000 1.292 83 K HN 0.540 nan 8.250 nan 0.000 0.436 84 A N 1.651 124.456 122.820 -0.025 0.000 2.337 84 A HA 0.707 5.027 4.320 0.000 0.000 0.329 84 A C -1.598 175.866 177.584 -0.200 0.000 1.146 84 A CA -0.488 51.582 52.037 0.055 0.000 0.800 84 A CB 0.405 19.480 19.000 0.125 0.000 1.220 84 A HN 0.589 nan 8.150 nan 0.000 0.472 85 Y N 0.155 120.495 120.300 0.067 0.000 2.409 85 Y HA 0.646 5.196 4.550 0.000 0.000 0.343 85 Y C 0.404 176.330 175.900 0.043 0.000 0.973 85 Y CA -0.493 57.639 58.100 0.052 0.000 1.064 85 Y CB 2.285 40.774 38.460 0.049 0.000 1.207 85 Y HN 0.885 nan 8.280 nan 0.000 0.452 86 A N 1.641 124.564 122.820 0.173 0.000 2.365 86 A HA 0.808 5.128 4.320 0.000 0.000 0.318 86 A C -0.846 176.802 177.584 0.107 0.000 1.091 86 A CA -0.706 51.392 52.037 0.102 0.000 0.763 86 A CB 1.679 20.691 19.000 0.019 0.000 1.248 86 A HN 0.561 nan 8.150 nan 0.000 0.442 87 S N 1.162 116.917 115.700 0.093 0.000 2.619 87 S HA 0.709 5.179 4.470 0.000 0.000 0.280 87 S C -1.451 173.198 174.600 0.082 0.000 1.150 87 S CA -0.365 57.889 58.200 0.090 0.000 0.978 87 S CB 0.311 63.567 63.200 0.094 0.000 1.041 87 S HN 0.555 nan 8.310 nan 0.000 0.485 88 I N 3.687 124.303 120.570 0.078 0.000 2.498 88 I HA 0.461 4.631 4.170 0.000 0.000 0.290 88 I C -1.201 174.976 176.117 0.101 0.000 1.032 88 I CA -0.333 61.019 61.300 0.086 0.000 1.073 88 I CB 2.267 40.305 38.000 0.064 0.000 1.251 88 I HN 0.470 nan 8.210 nan 0.000 0.426 89 D N 5.828 126.290 120.400 0.104 0.000 2.408 89 D HA 0.571 5.211 4.640 0.000 0.000 0.243 89 D C -1.192 175.182 176.300 0.122 0.000 1.075 89 D CA -0.226 53.841 54.000 0.112 0.000 0.832 89 D CB 2.086 42.940 40.800 0.089 0.000 1.162 89 D HN 0.153 nan 8.370 nan 0.000 0.515 90 L N 2.298 123.618 121.223 0.163 0.000 2.349 90 L HA 0.541 4.881 4.340 0.000 0.000 0.278 90 L C -0.808 176.176 176.870 0.190 0.000 0.996 90 L CA -0.136 54.809 54.840 0.176 0.000 0.825 90 L CB 1.811 43.997 42.059 0.212 0.000 1.243 90 L HN 0.251 nan 8.230 nan 0.000 0.412 91 T N 6.428 121.065 114.554 0.139 0.000 2.792 91 T HA 0.694 5.044 4.350 0.000 0.000 0.280 91 T C -0.405 174.365 174.700 0.117 0.000 0.990 91 T CA -0.113 62.055 62.100 0.114 0.000 0.960 91 T CB 0.888 69.802 68.868 0.077 0.000 0.939 91 T HN 0.403 nan 8.240 nan 0.000 0.439 92 I N 5.441 126.084 120.570 0.122 0.000 2.533 92 I HA 0.381 4.551 4.170 0.000 0.000 0.290 92 I C -2.221 173.941 176.117 0.075 0.000 1.056 92 I CA -2.651 58.721 61.300 0.119 0.000 1.057 92 I CB 2.818 40.925 38.000 0.178 0.000 1.240 92 I HN 0.367 nan 8.210 nan 0.000 0.423 93 P HA 0.128 nan 4.420 nan 0.000 0.272 93 P C 0.856 178.121 177.300 -0.058 0.000 1.223 93 P CA -0.114 63.017 63.100 0.053 0.000 0.784 93 P CB 0.955 32.780 31.700 0.208 0.000 0.923 94 I N -2.688 117.701 120.570 -0.302 0.000 3.001 94 I HA -0.102 4.068 4.170 0.000 0.000 0.268 94 I C 1.029 176.913 176.117 -0.388 0.000 1.267 94 I CA 1.001 62.078 61.300 -0.372 0.000 1.472 94 I CB -0.856 36.859 38.000 -0.476 0.000 1.089 94 I HN -0.033 nan 8.210 nan 0.000 0.468 95 F N 2.619 122.584 119.950 0.025 0.000 2.558 95 F HA 0.317 4.844 4.527 0.000 0.000 0.298 95 F C 1.989 177.806 175.800 0.028 0.000 1.119 95 F CA 0.009 58.023 58.000 0.022 0.000 1.451 95 F CB -0.723 38.288 39.000 0.017 0.000 1.091 95 F HN 0.020 nan 8.300 nan 0.000 0.563 96 A N 1.350 124.265 122.820 0.158 0.000 2.537 96 A HA 0.442 4.762 4.320 0.000 0.000 0.260 96 A C 0.652 178.289 177.584 0.088 0.000 1.082 96 A CA 0.131 52.239 52.037 0.118 0.000 0.765 96 A CB -0.704 18.356 19.000 0.100 0.000 1.019 96 A HN 0.279 nan 8.150 nan 0.000 0.507 97 A N 2.873 125.743 122.820 0.082 0.000 2.271 97 A HA 0.554 4.874 4.320 0.000 0.000 0.288 97 A C 1.676 179.290 177.584 0.051 0.000 1.094 97 A CA 0.204 52.278 52.037 0.062 0.000 0.828 97 A CB -0.251 18.783 19.000 0.057 0.000 1.091 97 A HN 1.525 nan 8.150 nan 0.000 0.493 98 T N -0.733 113.846 114.554 0.042 0.000 2.592 98 T HA -0.273 4.077 4.350 0.000 0.000 0.267 98 T C 1.224 175.940 174.700 0.026 0.000 1.060 98 T CA 2.099 64.218 62.100 0.032 0.000 1.167 98 T CB -0.796 68.087 68.868 0.025 0.000 0.863 98 T HN 0.639 nan 8.240 nan 0.000 0.431 99 D N 1.591 122.005 120.400 0.024 0.000 2.149 99 D HA -0.146 4.494 4.640 0.000 0.000 0.194 99 D C 2.008 178.321 176.300 0.021 0.000 1.001 99 D CA 1.601 55.612 54.000 0.018 0.000 0.849 99 D CB -0.356 40.454 40.800 0.018 0.000 0.939 99 D HN 0.505 nan 8.370 nan 0.000 0.449 100 D N 0.182 120.601 120.400 0.032 0.000 2.084 100 D HA -0.115 4.525 4.640 0.000 0.000 0.194 100 D C 2.389 178.710 176.300 0.035 0.000 0.990 100 D CA 0.541 54.564 54.000 0.037 0.000 0.826 100 D CB -0.324 40.509 40.800 0.055 0.000 0.971 100 D HN 0.111 nan 8.370 nan 0.000 0.453 101 V N 1.471 121.409 119.914 0.040 0.000 2.252 101 V HA -0.272 3.848 4.120 0.000 0.000 0.249 101 V C 2.627 178.726 176.094 0.008 0.000 1.056 101 V CA 2.098 64.420 62.300 0.036 0.000 1.022 101 V CB -1.022 30.828 31.823 0.046 0.000 0.641 101 V HN 0.220 nan 8.190 nan 0.000 0.445 102 T N 0.311 114.867 114.554 0.002 0.000 2.653 102 T HA -0.224 4.126 4.350 0.000 0.000 0.268 102 T C 1.920 176.613 174.700 -0.013 0.000 1.035 102 T CA 1.941 64.033 62.100 -0.012 0.000 1.154 102 T CB -0.402 68.462 68.868 -0.008 0.000 0.862 102 T HN 0.315 nan 8.240 nan 0.000 0.441 103 V N 1.468 121.381 119.914 -0.003 0.000 2.252 103 V HA -0.207 3.913 4.120 0.000 0.000 0.249 103 V C 2.392 178.482 176.094 -0.006 0.000 1.056 103 V CA 1.693 63.990 62.300 -0.004 0.000 1.022 103 V CB -0.802 31.023 31.823 0.003 0.000 0.641 103 V HN 0.491 nan 8.190 nan 0.000 0.445 104 I N 0.198 120.768 120.570 -0.000 0.000 2.087 104 I HA -0.349 3.821 4.170 0.000 0.000 0.240 104 I C 2.805 178.909 176.117 -0.021 0.000 1.054 104 I CA 2.111 63.410 61.300 -0.001 0.000 1.311 104 I CB -0.658 37.347 38.000 0.010 0.000 1.024 104 I HN 0.383 nan 8.210 nan 0.000 0.402 105 S N 0.665 116.340 115.700 -0.041 0.000 2.380 105 S HA -0.297 4.173 4.470 0.000 0.000 0.229 105 S C 2.032 176.606 174.600 -0.043 0.000 1.050 105 S CA 2.057 60.218 58.200 -0.066 0.000 1.100 105 S CB -0.208 62.948 63.200 -0.074 0.000 0.984 105 S HN 0.339 nan 8.310 nan 0.000 0.434 106 K N 0.517 120.899 120.400 -0.030 0.000 2.026 106 K HA -0.030 4.290 4.320 0.000 0.000 0.208 106 K C 2.513 179.106 176.600 -0.013 0.000 1.048 106 K CA 1.583 57.858 56.287 -0.021 0.000 0.929 106 K CB -0.444 32.046 32.500 -0.018 0.000 0.713 106 K HN 0.349 nan 8.250 nan 0.000 0.439 107 S N 1.877 117.569 115.700 -0.014 0.000 2.372 107 S HA -0.182 4.288 4.470 0.000 0.000 0.227 107 S C 2.002 176.597 174.600 -0.009 0.000 1.044 107 S CA 1.286 59.476 58.200 -0.017 0.000 1.050 107 S CB -0.421 62.770 63.200 -0.016 0.000 0.901 107 S HN 0.193 nan 8.310 nan 0.000 0.447 108 L N 1.081 122.313 121.223 0.015 0.000 1.989 108 L HA -0.196 4.144 4.340 0.000 0.000 0.211 108 L C 2.891 179.836 176.870 0.125 0.000 1.071 108 L CA 1.406 56.293 54.840 0.079 0.000 0.749 108 L CB -0.795 41.310 42.059 0.076 0.000 0.890 108 L HN 0.379 nan 8.230 nan 0.000 0.431 109 A N 0.019 122.879 122.820 0.067 0.000 1.940 109 A HA -0.172 4.148 4.320 0.000 0.000 0.219 109 A C 2.340 179.961 177.584 0.062 0.000 1.176 109 A CA 1.891 53.969 52.037 0.069 0.000 0.631 109 A CB -1.256 17.753 19.000 0.015 0.000 0.814 109 A HN 0.501 nan 8.150 nan 0.000 0.446 110 G N -0.181 108.630 108.800 0.018 0.000 2.414 110 G HA2 -0.119 3.841 3.960 0.000 0.000 0.215 110 G HA3 -0.119 3.841 3.960 0.000 0.000 0.215 110 G C 1.478 176.355 174.900 -0.038 0.000 1.188 110 G CA 1.101 46.197 45.100 -0.007 0.000 0.783 110 G HN 0.541 nan 8.290 nan 0.000 0.537 111 L N -0.268 120.899 121.223 -0.094 0.000 2.021 111 L HA -0.058 4.282 4.340 0.000 0.000 0.215 111 L C 2.167 178.832 176.870 -0.342 0.000 1.074 111 L CA 1.876 56.556 54.840 -0.267 0.000 0.760 111 L CB -0.548 41.272 42.059 -0.398 0.000 0.889 111 L HN 0.200 nan 8.230 nan 0.000 0.433 112 F N -0.497 119.453 119.950 0.000 0.000 2.765 112 F HA 0.215 4.742 4.527 0.000 0.000 0.302 112 F C 1.249 177.054 175.800 0.008 0.000 1.111 112 F CA -0.275 57.731 58.000 0.009 0.000 1.359 112 F CB -0.511 38.493 39.000 0.007 0.000 1.097 112 F HN -0.004 nan 8.300 nan 0.000 0.577 113 K N 1.516 121.994 120.400 0.131 0.000 2.485 113 K HA 0.106 4.426 4.320 0.000 0.000 0.277 113 K C -0.187 176.457 176.600 0.073 0.000 0.990 113 K CA -0.175 56.163 56.287 0.084 0.000 0.994 113 K CB 0.663 33.188 32.500 0.042 0.000 0.906 113 K HN -0.102 nan 8.250 nan 0.000 0.488 114 V N 3.959 123.910 119.914 0.061 0.000 2.485 114 V HA 0.232 4.352 4.120 0.000 0.000 0.287 114 V C 1.420 177.536 176.094 0.036 0.000 1.022 114 V CA 0.945 63.275 62.300 0.051 0.000 1.067 114 V CB 0.079 31.925 31.823 0.038 0.000 0.967 114 V HN 1.156 nan 8.190 nan 0.000 0.479 115 G N 3.929 112.750 108.800 0.036 0.000 2.352 115 G HA2 -0.191 3.769 3.960 0.000 0.000 0.204 115 G HA3 -0.191 3.769 3.960 0.000 0.000 0.204 115 G C 0.186 175.100 174.900 0.024 0.000 1.004 115 G CA -0.244 44.871 45.100 0.026 0.000 0.648 115 G HN 0.585 nan 8.290 nan 0.000 0.491 116 N N 1.640 120.355 118.700 0.025 0.000 2.493 116 N HA 0.481 5.222 4.740 0.000 0.000 0.275 116 N C -1.199 174.330 175.510 0.031 0.000 1.186 116 N CA -1.409 51.650 53.050 0.014 0.000 0.978 116 N CB 1.179 39.662 38.487 -0.007 0.000 1.184 116 N HN -0.016 nan 8.380 nan 0.000 0.487 117 P HA -0.179 nan 4.420 nan 0.000 0.216 117 P C 1.280 178.667 177.300 0.146 0.000 1.167 117 P CA 1.186 64.341 63.100 0.091 0.000 0.914 117 P CB 0.179 31.927 31.700 0.080 0.000 0.793 118 I N -0.477 120.157 120.570 0.107 0.000 2.151 118 I HA -0.284 3.886 4.170 0.000 0.000 0.243 118 I C 2.392 178.587 176.117 0.130 0.000 1.080 118 I CA 1.942 63.327 61.300 0.141 0.000 1.339 118 I CB -1.468 36.510 38.000 -0.037 0.000 1.039 118 I HN -0.105 nan 8.210 nan 0.000 0.409 119 A N -0.401 122.479 122.820 0.101 0.000 1.883 119 A HA -0.264 4.056 4.320 0.000 0.000 0.217 119 A C 2.277 179.907 177.584 0.077 0.000 1.186 119 A CA 1.951 54.054 52.037 0.111 0.000 0.624 119 A CB -0.753 18.304 19.000 0.095 0.000 0.822 119 A HN 0.491 nan 8.150 nan 0.000 0.444 120 E N -0.487 119.749 120.200 0.060 0.000 2.021 120 E HA -0.219 4.131 4.350 0.000 0.000 0.200 120 E C 2.439 179.043 176.600 0.007 0.000 1.015 120 E CA 1.162 57.582 56.400 0.034 0.000 0.824 120 E CB -0.384 29.337 29.700 0.034 0.000 0.762 120 E HN 0.586 nan 8.360 nan 0.000 0.454 121 A N 1.390 124.202 122.820 -0.014 0.000 1.884 121 A HA -0.263 4.057 4.320 0.000 0.000 0.219 121 A C 2.223 179.756 177.584 -0.085 0.000 1.197 121 A CA 1.869 53.824 52.037 -0.136 0.000 0.637 121 A CB -0.987 17.814 19.000 -0.331 0.000 0.827 121 A HN 0.237 nan 8.150 nan 0.000 0.450 122 I N 0.644 121.210 120.570 -0.007 0.000 2.118 122 I HA -0.286 3.884 4.170 0.000 0.000 0.241 122 I C 2.609 178.735 176.117 0.015 0.000 1.070 122 I CA 1.874 63.188 61.300 0.023 0.000 1.327 122 I CB -0.429 37.623 38.000 0.088 0.000 1.034 122 I HN 0.515 nan 8.210 nan 0.000 0.405 123 S N -0.290 115.425 115.700 0.026 0.000 2.595 123 S HA -0.041 4.429 4.470 0.000 0.000 0.235 123 S C 1.162 175.766 174.600 0.007 0.000 0.974 123 S CA 0.689 58.903 58.200 0.024 0.000 0.942 123 S CB -0.476 62.744 63.200 0.033 0.000 0.766 123 S HN 0.544 nan 8.310 nan 0.000 0.536 124 S N -0.222 115.469 115.700 -0.014 0.000 3.031 124 S HA 0.272 4.742 4.470 0.000 0.000 0.253 124 S C 0.075 174.652 174.600 -0.039 0.000 0.996 124 S CA -0.658 57.529 58.200 -0.022 0.000 1.098 124 S CB -0.472 62.713 63.200 -0.025 0.000 1.042 124 S HN 0.404 nan 8.310 nan 0.000 0.593 125 Q N 0.662 120.438 119.800 -0.040 0.000 2.411 125 Q HA -0.195 4.145 4.340 0.000 0.000 0.305 125 Q C 0.007 175.961 176.000 -0.077 0.000 1.273 125 Q CA 1.050 56.822 55.803 -0.052 0.000 0.895 125 Q CB -2.091 26.622 28.738 -0.042 0.000 1.198 125 Q HN 0.688 nan 8.270 nan 0.000 0.470 126 S N -1.767 113.861 115.700 -0.121 0.000 2.739 126 S HA 0.846 5.316 4.470 0.000 0.000 0.306 126 S C 0.387 174.799 174.600 -0.313 0.000 1.115 126 S CA -0.062 58.039 58.200 -0.164 0.000 0.985 126 S CB 1.990 65.105 63.200 -0.142 0.000 1.133 126 S HN 0.405 nan 8.310 nan 0.000 0.541 127 G N -0.013 108.605 108.800 -0.303 0.000 2.795 127 G HA2 0.545 4.505 3.960 0.000 0.000 0.267 127 G HA3 0.545 4.505 3.960 0.000 0.000 0.267 127 G C -0.702 173.771 174.900 -0.711 0.000 1.362 127 G CA -0.553 44.263 45.100 -0.473 0.000 1.048 127 G HN 0.617 nan 8.290 nan 0.000 0.547 128 F N -1.068 118.790 119.950 -0.153 0.000 2.641 128 F HA 0.293 4.820 4.527 0.000 0.000 0.302 128 F C 1.332 177.013 175.800 -0.200 0.000 1.098 128 F CA -0.322 57.567 58.000 -0.185 0.000 1.318 128 F CB 0.234 39.098 39.000 -0.228 0.000 1.035 128 F HN 0.265 nan 8.300 nan 0.000 0.551 129 Y N 0.553 120.895 120.300 0.069 0.000 2.457 129 Y HA 0.260 4.810 4.550 0.000 0.000 0.292 129 Y C 1.852 177.767 175.900 0.024 0.000 1.125 129 Y CA -0.264 57.865 58.100 0.049 0.000 1.254 129 Y CB -0.747 37.728 38.460 0.024 0.000 1.012 129 Y HN 0.009 nan 8.280 nan 0.000 0.555 130 A N 0.000 122.900 122.820 0.133 0.000 2.254 130 A HA 0.000 4.320 4.320 0.000 0.000 0.244 130 A CA 0.000 52.079 52.037 0.070 0.000 0.836 130 A CB 0.000 19.010 19.000 0.016 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486