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 2hvw_1_C DATA FIRST_RESID 4 DATA SEQUENCE RLSWQDYFMA NAELISKRST CNRAYVGAVL VKNNRIIATG YNGGVADTDN DATA SEQUENCE CDDVGHEMED GHCIRTVHAE MNALIQCAKE GISANNTEIY VTHFPCINCT DATA SEQUENCE KALLQAGVKK ITYNTAYRIH PFAIELMTQK EVEYVQHDVP RVKLGE 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.207 176.300 -0.156 0.000 0.893 4 R CA 0.000 56.019 56.100 -0.134 0.000 0.921 4 R CB 0.000 30.194 30.300 -0.176 0.000 0.687 5 L N 4.174 125.301 121.223 -0.160 0.000 2.534 5 L HA 0.101 4.440 4.340 -0.001 0.000 0.271 5 L C 0.889 177.592 176.870 -0.277 0.000 1.178 5 L CA 0.203 54.955 54.840 -0.146 0.000 0.907 5 L CB 0.704 42.726 42.059 -0.062 0.000 1.164 5 L HN 0.772 nan 8.230 nan 0.000 0.482 6 S N 1.819 117.407 115.700 -0.188 0.000 2.572 6 S HA -0.034 4.435 4.470 -0.001 0.000 0.267 6 S C 0.883 175.334 174.600 -0.249 0.000 1.361 6 S CA -0.325 57.744 58.200 -0.217 0.000 1.009 6 S CB 0.406 63.575 63.200 -0.052 0.000 0.888 6 S HN 0.626 nan 8.310 nan 0.000 0.553 7 W N 0.570 121.774 121.300 -0.161 0.000 2.338 7 W HA -0.140 4.520 4.660 -0.000 0.000 0.304 7 W C 2.995 179.425 176.519 -0.149 0.000 1.212 7 W CA 1.206 58.418 57.345 -0.222 0.000 1.264 7 W CB -0.336 29.116 29.460 -0.014 0.000 1.142 7 W HN 0.807 nan 8.180 nan 0.000 0.512 8 Q N 0.319 120.241 119.800 0.205 0.000 2.061 8 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 8 Q C 1.709 177.717 176.000 0.012 0.000 0.984 8 Q CA 1.990 57.859 55.803 0.110 0.000 0.846 8 Q CB -0.239 28.386 28.738 -0.189 0.000 0.902 8 Q HN 0.141 nan 8.270 nan 0.000 0.421 9 D N -0.819 119.607 120.400 0.043 0.000 2.117 9 D HA -0.161 4.478 4.640 -0.001 0.000 0.198 9 D C 1.557 177.890 176.300 0.055 0.000 0.982 9 D CA 0.854 54.933 54.000 0.132 0.000 0.828 9 D CB -0.361 40.513 40.800 0.123 0.000 0.967 9 D HN 0.292 nan 8.370 nan 0.000 0.464 10 Y N 0.438 120.603 120.300 -0.224 0.000 2.114 10 Y HA -0.274 4.275 4.550 -0.001 0.000 0.282 10 Y C 2.000 177.703 175.900 -0.329 0.000 1.165 10 Y CA 1.569 59.458 58.100 -0.352 0.000 1.148 10 Y CB -0.479 37.615 38.460 -0.610 0.000 0.972 10 Y HN -0.106 nan 8.280 nan 0.000 0.504 11 F N -1.558 118.305 119.950 -0.145 0.000 2.293 11 F HA -0.165 4.362 4.527 -0.001 0.000 0.297 11 F C 2.246 177.862 175.800 -0.307 0.000 1.089 11 F CA 0.749 58.463 58.000 -0.477 0.000 1.377 11 F CB -0.741 37.513 39.000 -1.244 0.000 1.051 11 F HN 0.054 nan 8.300 nan 0.000 0.511 12 M N 0.024 119.649 119.600 0.041 0.000 2.132 12 M HA -0.077 4.402 4.480 -0.001 0.000 0.263 12 M C 2.551 178.926 176.300 0.125 0.000 1.065 12 M CA 1.494 56.920 55.300 0.211 0.000 1.122 12 M CB -1.663 31.141 32.600 0.339 0.000 1.365 12 M HN 0.166 nan 8.290 nan 0.000 0.411 13 A N 0.632 123.488 122.820 0.061 0.000 1.908 13 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 13 A C 2.157 179.737 177.584 -0.007 0.000 1.181 13 A CA 1.971 54.019 52.037 0.018 0.000 0.627 13 A CB -0.945 18.044 19.000 -0.017 0.000 0.818 13 A HN 0.537 nan 8.150 nan 0.000 0.445 14 N N 0.342 119.015 118.700 -0.045 0.000 2.120 14 N HA -0.140 4.599 4.740 -0.001 0.000 0.188 14 N C 1.949 177.483 175.510 0.041 0.000 1.024 14 N CA 1.573 54.602 53.050 -0.036 0.000 0.852 14 N CB -0.331 38.119 38.487 -0.062 0.000 1.003 14 N HN 0.386 nan 8.380 nan 0.000 0.424 15 A N 1.000 123.876 122.820 0.093 0.000 1.908 15 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 15 A C 2.137 179.793 177.584 0.120 0.000 1.181 15 A CA 1.834 53.952 52.037 0.135 0.000 0.627 15 A CB -0.740 18.381 19.000 0.201 0.000 0.818 15 A HN 0.566 nan 8.150 nan 0.000 0.445 16 E N -0.773 119.488 120.200 0.103 0.000 2.077 16 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 16 E C 1.892 178.523 176.600 0.051 0.000 0.989 16 E CA 1.226 57.679 56.400 0.089 0.000 0.800 16 E CB -0.193 29.553 29.700 0.077 0.000 0.746 16 E HN 0.459 nan 8.360 nan 0.000 0.452 17 L N 0.958 122.197 121.223 0.026 0.000 2.046 17 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 17 L C 2.056 178.923 176.870 -0.005 0.000 1.077 17 L CA 1.430 56.269 54.840 -0.003 0.000 0.747 17 L CB -0.404 41.645 42.059 -0.017 0.000 0.896 17 L HN 0.243 nan 8.230 nan 0.000 0.432 18 I N -0.030 120.559 120.570 0.031 0.000 2.264 18 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 18 I C 2.645 178.788 176.117 0.044 0.000 1.111 18 I CA 1.723 63.060 61.300 0.061 0.000 1.382 18 I CB -1.604 36.462 38.000 0.110 0.000 1.060 18 I HN 0.567 nan 8.210 nan 0.000 0.418 19 S N 0.494 116.227 115.700 0.054 0.000 2.474 19 S HA -0.119 4.351 4.470 -0.001 0.000 0.235 19 S C 1.702 176.242 174.600 -0.100 0.000 0.997 19 S CA 0.544 58.774 58.200 0.049 0.000 0.949 19 S CB -0.231 63.049 63.200 0.133 0.000 0.766 19 S HN 0.299 nan 8.310 nan 0.000 0.517 20 K N 1.293 121.602 120.400 -0.152 0.000 2.362 20 K HA 0.092 4.412 4.320 -0.001 0.000 0.200 20 K C 1.632 178.013 176.600 -0.365 0.000 1.046 20 K CA 0.591 56.734 56.287 -0.240 0.000 0.952 20 K CB -0.234 32.166 32.500 -0.167 0.000 0.753 20 K HN 0.504 nan 8.250 nan 0.000 0.466 21 R N 0.666 120.849 120.500 -0.529 0.000 2.359 21 R HA 0.084 4.423 4.340 -0.001 0.000 0.231 21 R C 0.407 176.203 176.300 -0.839 0.000 0.913 21 R CA -0.121 55.506 56.100 -0.789 0.000 1.075 21 R CB 0.415 30.069 30.300 -1.077 0.000 1.087 21 R HN -0.048 nan 8.270 nan 0.000 0.515 22 S N 1.096 116.524 115.700 -0.454 0.000 2.558 22 S HA -0.057 4.413 4.470 -0.001 0.000 0.293 22 S C 1.098 175.711 174.600 0.022 0.000 1.292 22 S CA 0.271 58.459 58.200 -0.020 0.000 1.063 22 S CB 0.672 63.973 63.200 0.169 0.000 0.831 22 S HN 0.406 nan 8.310 nan 0.000 0.499 23 T N 1.682 116.326 114.554 0.150 0.000 3.248 23 T HA 0.308 4.658 4.350 -0.001 0.000 0.271 23 T C 0.028 174.817 174.700 0.148 0.000 1.005 23 T CA -0.550 61.623 62.100 0.121 0.000 0.902 23 T CB -0.665 68.270 68.868 0.113 0.000 1.102 23 T HN 0.516 nan 8.240 nan 0.000 0.548 24 C N 3.630 123.056 119.300 0.210 0.000 2.478 24 C HA 0.566 5.025 4.460 -0.001 0.000 0.334 24 C C 1.091 176.220 174.990 0.232 0.000 1.106 24 C CA -0.740 58.418 59.018 0.234 0.000 1.363 24 C CB -0.247 27.602 27.740 0.181 0.000 1.941 24 C HN 0.624 nan 8.230 nan 0.000 0.436 25 N N 3.866 122.737 118.700 0.285 0.000 2.521 25 N HA -0.028 4.711 4.740 -0.001 0.000 0.188 25 N C 1.275 176.694 175.510 -0.152 0.000 1.146 25 N CA 0.367 53.456 53.050 0.065 0.000 0.893 25 N CB -0.393 38.201 38.487 0.179 0.000 0.975 25 N HN 0.784 nan 8.380 nan 0.000 0.451 26 R N -0.332 120.103 120.500 -0.107 0.000 2.115 26 R HA 0.188 4.528 4.340 -0.001 0.000 0.230 26 R C -0.041 176.099 176.300 -0.266 0.000 1.111 26 R CA 1.262 57.237 56.100 -0.207 0.000 0.976 26 R CB 0.048 30.190 30.300 -0.263 0.000 0.870 26 R HN 0.320 nan 8.270 nan 0.000 0.445 27 A N -0.030 122.560 122.820 -0.383 0.000 2.512 27 A HA 0.376 4.695 4.320 -0.001 0.000 0.294 27 A C -1.732 175.589 177.584 -0.438 0.000 1.054 27 A CA -0.813 50.892 52.037 -0.553 0.000 0.756 27 A CB 0.666 19.099 19.000 -0.945 0.000 1.293 27 A HN 0.109 nan 8.150 nan 0.000 0.395 28 Y N 1.887 122.086 120.300 -0.168 0.000 2.585 28 Y HA 0.437 4.986 4.550 -0.001 0.000 0.354 28 Y C 0.322 176.167 175.900 -0.092 0.000 1.024 28 Y CA -0.770 57.278 58.100 -0.088 0.000 1.321 28 Y CB 0.549 39.005 38.460 -0.006 0.000 1.151 28 Y HN 0.375 nan 8.280 nan 0.000 0.525 29 V N 2.758 122.672 119.914 -0.000 0.000 2.513 29 V HA 0.888 5.008 4.120 -0.001 0.000 0.299 29 V C 0.459 176.633 176.094 0.134 0.000 1.035 29 V CA -0.868 61.427 62.300 -0.008 0.000 0.889 29 V CB 1.674 33.377 31.823 -0.202 0.000 0.988 29 V HN 0.848 nan 8.190 nan 0.000 0.440 30 G N 2.247 111.154 108.800 0.179 0.000 2.571 30 G HA2 0.816 4.775 3.960 -0.001 0.000 0.304 30 G HA3 0.816 4.775 3.960 -0.001 0.000 0.304 30 G C -1.089 173.910 174.900 0.165 0.000 1.314 30 G CA -0.368 44.837 45.100 0.174 0.000 0.975 30 G HN 1.152 nan 8.290 nan 0.000 0.485 31 A N 0.538 123.443 122.820 0.142 0.000 2.449 31 A HA 0.813 5.133 4.320 -0.001 0.000 0.302 31 A C -1.291 176.359 177.584 0.109 0.000 1.048 31 A CA -0.600 51.513 52.037 0.127 0.000 0.708 31 A CB 2.187 21.242 19.000 0.092 0.000 1.274 31 A HN 1.235 nan 8.150 nan 0.000 0.410 32 V N 2.571 122.558 119.914 0.121 0.000 2.525 32 V HA 0.418 4.537 4.120 -0.001 0.000 0.299 32 V C -0.955 175.170 176.094 0.052 0.000 1.034 32 V CA -0.415 61.933 62.300 0.079 0.000 0.863 32 V CB 1.424 33.298 31.823 0.086 0.000 0.999 32 V HN 0.836 nan 8.190 nan 0.000 0.423 33 L N 6.611 127.832 121.223 -0.004 0.000 2.275 33 L HA 0.740 5.080 4.340 -0.001 0.000 0.288 33 L C -0.469 176.339 176.870 -0.103 0.000 1.046 33 L CA 0.253 55.072 54.840 -0.036 0.000 0.805 33 L CB 1.570 43.610 42.059 -0.031 0.000 1.193 33 L HN 0.463 nan 8.230 nan 0.000 0.426 34 V N 4.977 124.806 119.914 -0.142 0.000 2.656 34 V HA 0.536 4.656 4.120 -0.001 0.000 0.307 34 V C -0.565 175.428 176.094 -0.168 0.000 1.051 34 V CA -0.885 61.262 62.300 -0.256 0.000 0.893 34 V CB 1.935 33.453 31.823 -0.507 0.000 0.999 34 V HN 0.720 nan 8.190 nan 0.000 0.426 35 K N 3.418 123.728 120.400 -0.150 0.000 2.545 35 K HA 0.452 4.772 4.320 -0.001 0.000 0.252 35 K C -0.162 176.368 176.600 -0.116 0.000 0.948 35 K CA -0.512 55.710 56.287 -0.108 0.000 0.827 35 K CB 0.689 33.145 32.500 -0.073 0.000 1.128 35 K HN 0.666 nan 8.250 nan 0.000 0.429 36 N N 3.304 121.932 118.700 -0.121 0.000 2.725 36 N HA -0.246 4.493 4.740 -0.001 0.000 0.251 36 N C -0.988 174.398 175.510 -0.207 0.000 1.031 36 N CA 1.485 54.453 53.050 -0.136 0.000 0.720 36 N CB -1.691 36.742 38.487 -0.089 0.000 0.930 36 N HN 1.060 nan 8.380 nan 0.000 0.543 37 N N -2.424 116.113 118.700 -0.272 0.000 2.753 37 N HA -0.263 4.476 4.740 -0.001 0.000 0.251 37 N C -0.870 174.583 175.510 -0.095 0.000 1.097 37 N CA 0.809 53.640 53.050 -0.365 0.000 0.786 37 N CB -0.190 37.639 38.487 -1.095 0.000 1.137 37 N HN 0.322 nan 8.380 nan 0.000 0.566 38 R N 0.748 121.198 120.500 -0.084 0.000 2.460 38 R HA 0.462 4.802 4.340 -0.001 0.000 0.303 38 R C 0.055 176.331 176.300 -0.041 0.000 0.968 38 R CA -0.726 55.388 56.100 0.024 0.000 0.889 38 R CB 0.804 31.110 30.300 0.009 0.000 1.123 38 R HN 0.158 nan 8.270 nan 0.000 0.455 39 I N 4.545 125.144 120.570 0.049 0.000 2.396 39 I HA 0.089 4.258 4.170 -0.001 0.000 0.289 39 I C 1.751 177.866 176.117 -0.003 0.000 1.056 39 I CA 0.181 61.475 61.300 -0.009 0.000 1.365 39 I CB 0.596 38.641 38.000 0.075 0.000 1.407 39 I HN 0.662 nan 8.210 nan 0.000 0.509 40 I N 3.271 123.822 120.570 -0.031 0.000 4.187 40 I HA 0.624 4.793 4.170 -0.001 0.000 0.326 40 I C 0.597 176.707 176.117 -0.011 0.000 1.302 40 I CA -0.042 61.248 61.300 -0.018 0.000 1.196 40 I CB 0.531 38.513 38.000 -0.029 0.000 1.095 40 I HN 0.509 nan 8.210 nan 0.000 0.411 41 A N 0.947 123.760 122.820 -0.012 0.000 2.597 41 A HA 0.728 5.048 4.320 -0.001 0.000 0.292 41 A C -0.415 177.174 177.584 0.007 0.000 1.057 41 A CA 0.141 52.175 52.037 -0.004 0.000 0.674 41 A CB 0.983 19.976 19.000 -0.012 0.000 1.278 41 A HN 0.334 nan 8.150 nan 0.000 0.416 42 T N -1.675 112.889 114.554 0.017 0.000 2.841 42 T HA 0.933 5.282 4.350 -0.001 0.000 0.296 42 T C -0.167 174.550 174.700 0.028 0.000 1.166 42 T CA -0.223 61.900 62.100 0.039 0.000 1.007 42 T CB 1.667 70.573 68.868 0.063 0.000 1.253 42 T HN 2.391 nan 8.240 nan 0.000 0.511 43 G N 0.394 109.226 108.800 0.053 0.000 2.732 43 G HA2 0.605 4.565 3.960 -0.001 0.000 0.296 43 G HA3 0.605 4.565 3.960 -0.001 0.000 0.296 43 G C -1.795 173.167 174.900 0.104 0.000 1.448 43 G CA -0.917 44.185 45.100 0.005 0.000 0.911 43 G HN 1.129 nan 8.290 nan 0.000 0.528 44 Y N -0.033 120.283 120.300 0.027 0.000 2.602 44 Y HA 0.735 5.285 4.550 -0.001 0.000 0.342 44 Y C -0.034 175.877 175.900 0.019 0.000 1.029 44 Y CA -1.949 56.166 58.100 0.024 0.000 1.080 44 Y CB 1.237 39.709 38.460 0.019 0.000 1.284 44 Y HN 0.516 nan 8.280 nan 0.000 0.485 45 N N 0.723 119.552 118.700 0.215 0.000 2.470 45 N HA 0.567 5.307 4.740 -0.001 0.000 0.268 45 N C -0.367 175.262 175.510 0.197 0.000 1.136 45 N CA 0.222 53.334 53.050 0.104 0.000 0.961 45 N CB 1.335 39.808 38.487 -0.024 0.000 1.067 45 N HN 1.190 nan 8.380 nan 0.000 0.468 46 G N -0.366 108.492 108.800 0.096 0.000 2.576 46 G HA2 0.561 4.520 3.960 -0.001 0.000 0.290 46 G HA3 0.561 4.520 3.960 -0.001 0.000 0.290 46 G C -0.410 174.525 174.900 0.058 0.000 1.442 46 G CA -0.484 44.687 45.100 0.119 0.000 0.792 46 G HN 0.627 nan 8.290 nan 0.000 0.491 47 G N -1.087 107.751 108.800 0.063 0.000 2.690 47 G HA2 0.462 4.421 3.960 -0.001 0.000 0.239 47 G HA3 0.462 4.421 3.960 -0.001 0.000 0.239 47 G C 0.560 175.469 174.900 0.016 0.000 1.233 47 G CA -0.001 45.125 45.100 0.043 0.000 0.847 47 G HN 1.100 nan 8.290 nan 0.000 0.588 48 V N 1.142 121.064 119.914 0.013 0.000 2.752 48 V HA 0.211 4.331 4.120 -0.001 0.000 0.306 48 V C 1.431 177.522 176.094 -0.006 0.000 1.099 48 V CA 0.337 62.636 62.300 -0.003 0.000 1.240 48 V CB 0.152 31.975 31.823 0.001 0.000 0.887 48 V HN 1.063 nan 8.190 nan 0.000 0.499 49 A N 4.443 127.251 122.820 -0.019 0.000 2.567 49 A HA 0.177 4.497 4.320 -0.001 0.000 0.240 49 A C 0.971 178.554 177.584 -0.002 0.000 1.053 49 A CA 0.486 52.514 52.037 -0.014 0.000 0.755 49 A CB -0.382 18.604 19.000 -0.023 0.000 0.978 49 A HN 1.127 nan 8.150 nan 0.000 0.507 50 D N -0.148 120.255 120.400 0.006 0.000 3.090 50 D HA -0.157 4.483 4.640 -0.001 0.000 0.215 50 D C 0.445 176.751 176.300 0.009 0.000 1.140 50 D CA 1.805 55.809 54.000 0.008 0.000 0.937 50 D CB -2.016 38.786 40.800 0.004 0.000 1.108 50 D HN 1.099 nan 8.370 nan 0.000 0.420 51 T N -2.984 111.577 114.554 0.012 0.000 2.910 51 T HA 0.455 4.804 4.350 -0.001 0.000 0.287 51 T C -0.196 174.514 174.700 0.018 0.000 1.050 51 T CA -0.907 61.201 62.100 0.013 0.000 1.011 51 T CB 2.605 71.481 68.868 0.013 0.000 1.195 51 T HN -0.229 nan 8.240 nan 0.000 0.540 52 D N 1.408 121.818 120.400 0.017 0.000 2.472 52 D HA 0.220 4.859 4.640 -0.001 0.000 0.237 52 D C -0.061 176.253 176.300 0.023 0.000 1.141 52 D CA 0.419 54.429 54.000 0.016 0.000 0.875 52 D CB 0.170 40.977 40.800 0.012 0.000 1.192 52 D HN 0.548 nan 8.370 nan 0.000 0.450 53 N N 0.140 118.853 118.700 0.021 0.000 2.443 53 N HA 0.176 4.916 4.740 -0.001 0.000 0.293 53 N C 0.719 176.228 175.510 -0.001 0.000 1.159 53 N CA -0.921 52.146 53.050 0.028 0.000 0.904 53 N CB 1.336 39.849 38.487 0.043 0.000 1.214 53 N HN 0.340 nan 8.380 nan 0.000 0.513 54 C N 0.031 119.326 119.300 -0.008 0.000 2.411 54 C HA -0.103 4.357 4.460 -0.001 0.000 0.279 54 C C 1.840 176.740 174.990 -0.149 0.000 1.288 54 C CA 0.559 59.507 59.018 -0.116 0.000 1.764 54 C CB -0.817 26.837 27.740 -0.143 0.000 1.974 54 C HN 0.768 nan 8.230 nan 0.000 0.498 55 D N 0.869 121.234 120.400 -0.058 0.000 2.190 55 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 55 D C 1.655 177.931 176.300 -0.040 0.000 0.992 55 D CA 1.406 55.384 54.000 -0.037 0.000 0.854 55 D CB -0.362 40.438 40.800 0.000 0.000 0.936 55 D HN 0.573 nan 8.370 nan 0.000 0.462 56 D N -1.010 119.369 120.400 -0.035 0.000 2.394 56 D HA -0.009 4.630 4.640 -0.001 0.000 0.226 56 D C 1.923 178.205 176.300 -0.030 0.000 0.990 56 D CA 0.534 54.520 54.000 -0.024 0.000 0.902 56 D CB 0.724 41.518 40.800 -0.009 0.000 1.038 56 D HN 0.245 nan 8.370 nan 0.000 0.499 57 V N -3.132 116.759 119.914 -0.039 0.000 3.432 57 V HA 0.600 4.720 4.120 -0.001 0.000 0.298 57 V C 0.768 176.833 176.094 -0.049 0.000 1.464 57 V CA 0.447 62.728 62.300 -0.031 0.000 1.046 57 V CB 0.288 32.103 31.823 -0.013 0.000 0.887 57 V HN 0.192 nan 8.190 nan 0.000 0.441 58 G N 0.733 109.469 108.800 -0.106 0.000 2.707 58 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.686 58 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.686 58 G C -0.579 174.218 174.900 -0.172 0.000 1.315 58 G CA -0.264 44.733 45.100 -0.172 0.000 0.832 58 G HN 0.720 nan 8.290 nan 0.000 0.573 59 H N 0.147 119.235 119.070 0.030 0.000 2.757 59 H HA 0.416 4.971 4.556 -0.001 0.000 0.370 59 H C 0.512 175.861 175.328 0.035 0.000 1.172 59 H CA 0.798 56.867 56.048 0.034 0.000 1.426 59 H CB 1.433 31.214 29.762 0.032 0.000 1.438 59 H HN 0.617 nan 8.280 nan 0.000 0.612 60 E N 2.182 122.488 120.200 0.176 0.000 2.121 60 E HA 0.167 4.516 4.350 -0.001 0.000 0.255 60 E C -0.822 175.847 176.600 0.114 0.000 0.906 60 E CA -0.680 55.788 56.400 0.114 0.000 0.745 60 E CB 0.089 29.840 29.700 0.086 0.000 1.155 60 E HN 0.293 nan 8.360 nan 0.000 0.424 61 M N 2.707 122.368 119.600 0.100 0.000 2.180 61 M HA 0.369 4.848 4.480 -0.001 0.000 0.358 61 M C -0.368 175.975 176.300 0.072 0.000 1.233 61 M CA -0.119 55.230 55.300 0.081 0.000 1.114 61 M CB 0.854 33.489 32.600 0.058 0.000 1.594 61 M HN 0.526 nan 8.290 nan 0.000 0.467 62 E N 2.181 122.433 120.200 0.087 0.000 2.278 62 E HA 0.225 4.575 4.350 -0.001 0.000 0.272 62 E C -1.082 175.583 176.600 0.108 0.000 0.890 62 E CA -0.353 56.096 56.400 0.081 0.000 0.770 62 E CB 1.046 30.791 29.700 0.076 0.000 1.212 62 E HN 0.698 nan 8.360 nan 0.000 0.415 63 D N 3.544 123.991 120.400 0.078 0.000 2.701 63 D HA -0.223 4.416 4.640 -0.001 0.000 0.235 63 D C 0.681 177.028 176.300 0.078 0.000 1.155 63 D CA 1.731 55.783 54.000 0.087 0.000 0.649 63 D CB -1.290 39.579 40.800 0.116 0.000 1.050 63 D HN 1.005 nan 8.370 nan 0.000 0.425 64 G N -0.425 108.373 108.800 -0.004 0.000 2.148 64 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.254 64 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.254 64 G C 0.051 174.759 174.900 -0.319 0.000 0.981 64 G CA 0.513 45.525 45.100 -0.146 0.000 0.670 64 G HN 0.685 nan 8.290 nan 0.000 0.528 65 H N -1.252 117.834 119.070 0.027 0.000 2.690 65 H HA 0.482 5.038 4.556 -0.001 0.000 0.368 65 H C 0.012 175.366 175.328 0.044 0.000 1.150 65 H CA -0.172 55.904 56.048 0.047 0.000 1.174 65 H CB 1.775 31.588 29.762 0.086 0.000 1.684 65 H HN 0.299 nan 8.280 nan 0.000 0.538 66 C N 5.399 124.789 119.300 0.150 0.000 2.464 66 C HA 0.235 4.694 4.460 -0.001 0.000 0.370 66 C C 1.897 176.992 174.990 0.174 0.000 1.267 66 C CA -0.448 58.647 59.018 0.127 0.000 1.781 66 C CB -2.289 25.498 27.740 0.078 0.000 2.431 66 C HN 0.804 nan 8.230 nan 0.000 0.556 67 I N 3.596 124.257 120.570 0.152 0.000 3.875 67 I HA 0.234 4.403 4.170 -0.001 0.000 0.329 67 I C 2.065 178.252 176.117 0.116 0.000 1.295 67 I CA 0.108 61.489 61.300 0.134 0.000 1.129 67 I CB -0.594 37.462 38.000 0.094 0.000 1.008 67 I HN 0.753 nan 8.210 nan 0.000 0.413 68 R N 2.188 122.761 120.500 0.123 0.000 2.092 68 R HA -0.027 4.312 4.340 -0.001 0.000 0.231 68 R C 0.805 177.165 176.300 0.101 0.000 1.119 68 R CA 1.537 57.697 56.100 0.100 0.000 0.970 68 R CB -0.131 30.230 30.300 0.101 0.000 0.864 68 R HN 0.588 nan 8.270 nan 0.000 0.440 69 T N -1.032 113.601 114.554 0.131 0.000 2.889 69 T HA 0.343 4.692 4.350 -0.001 0.000 0.291 69 T C 0.128 174.935 174.700 0.179 0.000 0.995 69 T CA -0.900 61.278 62.100 0.130 0.000 1.092 69 T CB 1.941 70.871 68.868 0.102 0.000 0.954 69 T HN -0.134 nan 8.240 nan 0.000 0.506 70 V N 4.285 124.266 119.914 0.111 0.000 2.508 70 V HA 0.137 4.257 4.120 -0.001 0.000 0.281 70 V C 1.044 177.239 176.094 0.169 0.000 1.041 70 V CA -0.502 61.861 62.300 0.105 0.000 1.016 70 V CB -0.523 31.308 31.823 0.014 0.000 0.984 70 V HN 0.878 nan 8.190 nan 0.000 0.478 71 H N 2.935 121.994 119.070 -0.018 0.000 2.757 71 H HA 0.160 4.715 4.556 -0.001 0.000 0.370 71 H C 1.344 176.660 175.328 -0.020 0.000 1.172 71 H CA -0.111 55.930 56.048 -0.012 0.000 1.426 71 H CB 1.185 30.942 29.762 -0.009 0.000 1.438 71 H HN 0.775 nan 8.280 nan 0.000 0.612 72 A N 2.970 125.841 122.820 0.085 0.000 1.873 72 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 72 A C 2.109 179.726 177.584 0.055 0.000 1.193 72 A CA 2.058 54.132 52.037 0.062 0.000 0.629 72 A CB -0.488 18.561 19.000 0.082 0.000 0.826 72 A HN 0.807 nan 8.150 nan 0.000 0.447 73 E N -1.205 119.036 120.200 0.069 0.000 2.085 73 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 73 E C 1.922 178.530 176.600 0.014 0.000 0.994 73 E CA 1.625 58.047 56.400 0.036 0.000 0.801 73 E CB -0.359 29.355 29.700 0.023 0.000 0.743 73 E HN 0.587 nan 8.360 nan 0.000 0.453 74 M N 0.901 120.516 119.600 0.025 0.000 2.117 74 M HA -0.098 4.382 4.480 -0.001 0.000 0.262 74 M C 1.401 177.689 176.300 -0.019 0.000 1.065 74 M CA 1.423 56.718 55.300 -0.008 0.000 1.114 74 M CB -0.200 32.389 32.600 -0.018 0.000 1.361 74 M HN -0.029 nan 8.290 nan 0.000 0.408 75 N N 0.257 118.946 118.700 -0.019 0.000 2.166 75 N HA -0.083 4.656 4.740 -0.001 0.000 0.186 75 N C 1.617 177.101 175.510 -0.044 0.000 1.019 75 N CA 1.629 54.646 53.050 -0.055 0.000 0.856 75 N CB -0.370 38.050 38.487 -0.112 0.000 0.993 75 N HN 0.510 nan 8.380 nan 0.000 0.426 76 A N 1.100 123.906 122.820 -0.022 0.000 1.873 76 A HA -0.027 4.292 4.320 -0.001 0.000 0.215 76 A C 2.417 179.988 177.584 -0.022 0.000 1.186 76 A CA 0.795 52.822 52.037 -0.016 0.000 0.616 76 A CB -0.672 18.328 19.000 -0.001 0.000 0.823 76 A HN 0.203 nan 8.150 nan 0.000 0.442 77 L N -0.649 120.559 121.223 -0.024 0.000 2.046 77 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 77 L C 2.411 179.263 176.870 -0.030 0.000 1.077 77 L CA 1.227 56.049 54.840 -0.029 0.000 0.747 77 L CB -0.483 41.556 42.059 -0.033 0.000 0.896 77 L HN 0.363 nan 8.230 nan 0.000 0.432 78 I N -0.708 119.843 120.570 -0.032 0.000 2.439 78 I HA -0.269 3.900 4.170 -0.001 0.000 0.251 78 I C 2.677 178.775 176.117 -0.031 0.000 1.139 78 I CA 0.860 62.141 61.300 -0.033 0.000 1.438 78 I CB -0.266 37.712 38.000 -0.036 0.000 1.085 78 I HN 0.368 nan 8.210 nan 0.000 0.427 79 Q N 0.535 120.315 119.800 -0.032 0.000 2.077 79 Q HA -0.267 4.073 4.340 -0.001 0.000 0.206 79 Q C 2.526 178.513 176.000 -0.022 0.000 0.989 79 Q CA 2.433 58.219 55.803 -0.027 0.000 0.853 79 Q CB -0.121 28.602 28.738 -0.025 0.000 0.907 79 Q HN 0.584 nan 8.270 nan 0.000 0.418 80 C N 0.073 119.360 119.300 -0.022 0.000 2.432 80 C HA -0.108 4.352 4.460 -0.001 0.000 0.277 80 C C 2.878 177.855 174.990 -0.020 0.000 1.249 80 C CA 0.859 59.864 59.018 -0.021 0.000 1.725 80 C CB -1.417 26.308 27.740 -0.023 0.000 2.028 80 C HN 0.716 nan 8.230 nan 0.000 0.477 81 A N 0.216 123.023 122.820 -0.022 0.000 1.902 81 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 81 A C 2.219 179.792 177.584 -0.018 0.000 1.181 81 A CA 2.020 54.044 52.037 -0.021 0.000 0.623 81 A CB -0.549 18.437 19.000 -0.023 0.000 0.818 81 A HN 0.694 nan 8.150 nan 0.000 0.443 82 K N -0.637 119.752 120.400 -0.019 0.000 2.025 82 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 82 K C 2.049 178.641 176.600 -0.014 0.000 1.049 82 K CA 1.706 57.983 56.287 -0.017 0.000 0.933 82 K CB -0.081 32.408 32.500 -0.019 0.000 0.714 82 K HN 0.414 nan 8.250 nan 0.000 0.438 83 E N -0.493 119.699 120.200 -0.013 0.000 2.170 83 E HA -0.007 4.343 4.350 -0.001 0.000 0.191 83 E C 0.323 176.918 176.600 -0.010 0.000 0.981 83 E CA 1.076 57.470 56.400 -0.010 0.000 0.830 83 E CB 0.308 30.003 29.700 -0.009 0.000 0.775 83 E HN 0.453 nan 8.360 nan 0.000 0.470 84 G N 0.681 109.474 108.800 -0.012 0.000 2.414 84 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.256 84 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.256 84 G C -0.409 174.484 174.900 -0.012 0.000 1.128 84 G CA 0.128 45.221 45.100 -0.012 0.000 0.944 84 G HN 0.137 nan 8.290 nan 0.000 0.500 85 I N 0.608 121.170 120.570 -0.014 0.000 2.441 85 I HA 0.542 4.712 4.170 -0.001 0.000 0.295 85 I C 0.825 176.931 176.117 -0.018 0.000 0.994 85 I CA -1.274 60.017 61.300 -0.014 0.000 1.144 85 I CB 1.591 39.583 38.000 -0.014 0.000 1.314 85 I HN 0.236 nan 8.210 nan 0.000 0.445 86 S N 4.116 119.805 115.700 -0.019 0.000 2.481 86 S HA 0.425 4.894 4.470 -0.001 0.000 0.276 86 S C 0.917 175.501 174.600 -0.026 0.000 1.247 86 S CA -0.209 57.978 58.200 -0.022 0.000 1.053 86 S CB 0.640 63.828 63.200 -0.021 0.000 0.925 86 S HN 0.727 nan 8.310 nan 0.000 0.491 87 A N 4.859 127.662 122.820 -0.028 0.000 2.275 87 A HA 0.239 4.559 4.320 -0.001 0.000 0.212 87 A C 0.840 178.402 177.584 -0.036 0.000 1.201 87 A CA -0.259 51.758 52.037 -0.034 0.000 0.843 87 A CB -0.397 18.583 19.000 -0.034 0.000 0.873 87 A HN 0.748 nan 8.150 nan 0.000 0.492 88 N N 1.940 120.621 118.700 -0.032 0.000 2.492 88 N HA 0.013 4.752 4.740 -0.001 0.000 0.260 88 N C -0.107 175.382 175.510 -0.035 0.000 1.215 88 N CA 0.447 53.478 53.050 -0.032 0.000 0.923 88 N CB -0.097 38.374 38.487 -0.027 0.000 1.092 88 N HN 0.291 nan 8.380 nan 0.000 0.448 89 N N -0.031 118.647 118.700 -0.037 0.000 2.758 89 N HA -0.175 4.565 4.740 -0.001 0.000 0.248 89 N C -0.768 174.713 175.510 -0.049 0.000 1.076 89 N CA 1.168 54.194 53.050 -0.039 0.000 0.696 89 N CB -1.818 36.648 38.487 -0.035 0.000 0.979 89 N HN 0.772 nan 8.380 nan 0.000 0.550 90 T N -2.347 112.175 114.554 -0.054 0.000 2.937 90 T HA 0.684 5.033 4.350 -0.001 0.000 0.283 90 T C 0.233 174.889 174.700 -0.073 0.000 1.012 90 T CA -0.879 61.181 62.100 -0.066 0.000 0.997 90 T CB 2.766 71.596 68.868 -0.063 0.000 1.136 90 T HN 0.287 nan 8.240 nan 0.000 0.551 91 E N -0.163 119.984 120.200 -0.089 0.000 2.359 91 E HA 0.743 5.093 4.350 -0.001 0.000 0.266 91 E C -1.401 175.131 176.600 -0.114 0.000 0.920 91 E CA -1.205 55.126 56.400 -0.115 0.000 0.788 91 E CB 2.220 31.833 29.700 -0.144 0.000 1.279 91 E HN 0.684 nan 8.360 nan 0.000 0.438 92 I N 1.181 121.658 120.570 -0.154 0.000 2.689 92 I HA 0.405 4.574 4.170 -0.001 0.000 0.299 92 I C -1.710 174.304 176.117 -0.172 0.000 1.059 92 I CA -1.052 60.200 61.300 -0.081 0.000 1.055 92 I CB 1.644 39.617 38.000 -0.044 0.000 1.243 92 I HN 0.606 nan 8.210 nan 0.000 0.425 93 Y N 5.786 126.093 120.300 0.012 0.000 2.335 93 Y HA 0.647 5.196 4.550 -0.001 0.000 0.338 93 Y C -0.398 175.562 175.900 0.100 0.000 0.977 93 Y CA -0.619 57.531 58.100 0.083 0.000 1.114 93 Y CB 2.013 40.548 38.460 0.124 0.000 1.182 93 Y HN 0.249 nan 8.280 nan 0.000 0.463 94 V N 3.041 123.103 119.914 0.246 0.000 2.841 94 V HA 0.225 4.344 4.120 -0.001 0.000 0.310 94 V C 0.628 176.876 176.094 0.257 0.000 1.090 94 V CA -0.284 62.147 62.300 0.219 0.000 0.930 94 V CB 2.285 34.199 31.823 0.151 0.000 1.014 94 V HN 0.944 nan 8.190 nan 0.000 0.425 95 T N 2.133 116.844 114.554 0.262 0.000 2.915 95 T HA 0.040 4.390 4.350 -0.001 0.000 0.269 95 T C 0.453 175.224 174.700 0.118 0.000 1.071 95 T CA 1.204 63.441 62.100 0.229 0.000 1.132 95 T CB -0.322 68.733 68.868 0.312 0.000 0.878 95 T HN 0.744 nan 8.240 nan 0.000 0.479 96 H N -0.732 118.441 119.070 0.172 0.000 2.679 96 H HA 0.504 5.060 4.556 -0.001 0.000 0.360 96 H C -1.139 174.320 175.328 0.218 0.000 1.105 96 H CA -1.749 54.416 56.048 0.195 0.000 1.196 96 H CB 0.863 30.628 29.762 0.005 0.000 1.636 96 H HN 0.190 nan 8.280 nan 0.000 0.531 97 F N 5.371 125.423 119.950 0.170 0.000 2.623 97 F HA 0.093 4.619 4.527 -0.001 0.000 0.383 97 F C -1.868 173.950 175.800 0.030 0.000 1.077 97 F CA -1.131 56.792 58.000 -0.128 0.000 1.268 97 F CB 0.564 39.305 39.000 -0.431 0.000 1.053 97 F HN 0.357 nan 8.300 nan 0.000 0.571 98 P HA 0.053 nan 4.420 nan 0.000 0.271 98 P C -0.283 177.055 177.300 0.064 0.000 1.216 98 P CA -0.526 62.483 63.100 -0.152 0.000 0.771 98 P CB 0.283 31.797 31.700 -0.310 0.000 0.864 99 C N 2.949 122.356 119.300 0.178 0.000 2.705 99 C HA 0.153 4.613 4.460 -0.001 0.000 0.348 99 C C 2.126 177.148 174.990 0.054 0.000 1.386 99 C CA -0.478 58.655 59.018 0.191 0.000 2.361 99 C CB -1.262 26.611 27.740 0.222 0.000 2.486 99 C HN 0.607 nan 8.230 nan 0.000 0.728 100 I N 1.543 122.113 120.570 -0.001 0.000 2.286 100 I HA -0.149 4.021 4.170 -0.001 0.000 0.248 100 I C 2.328 178.384 176.117 -0.101 0.000 1.115 100 I CA 1.631 62.866 61.300 -0.108 0.000 1.392 100 I CB -1.177 36.666 38.000 -0.262 0.000 1.065 100 I HN 0.828 nan 8.210 nan 0.000 0.418 101 N N -0.347 118.289 118.700 -0.106 0.000 2.084 101 N HA -0.199 4.541 4.740 -0.001 0.000 0.190 101 N C 1.989 177.426 175.510 -0.122 0.000 1.030 101 N CA 1.899 54.873 53.050 -0.127 0.000 0.849 101 N CB -0.102 38.274 38.487 -0.185 0.000 1.012 101 N HN 0.428 nan 8.380 nan 0.000 0.423 102 C N 0.186 119.418 119.300 -0.112 0.000 2.429 102 C HA -0.054 4.406 4.460 -0.001 0.000 0.277 102 C C 2.809 177.740 174.990 -0.098 0.000 1.262 102 C CA 0.782 59.750 59.018 -0.085 0.000 1.733 102 C CB -1.208 26.520 27.740 -0.021 0.000 2.010 102 C HN 0.526 nan 8.230 nan 0.000 0.483 103 T N 0.830 115.315 114.554 -0.115 0.000 2.652 103 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 103 T C 1.853 176.475 174.700 -0.129 0.000 1.039 103 T CA 1.460 63.471 62.100 -0.149 0.000 1.153 103 T CB -0.222 68.545 68.868 -0.168 0.000 0.863 103 T HN 0.603 nan 8.240 nan 0.000 0.428 104 K N 0.950 121.279 120.400 -0.118 0.000 2.032 104 K HA -0.026 4.294 4.320 -0.001 0.000 0.209 104 K C 2.667 179.219 176.600 -0.080 0.000 1.048 104 K CA 1.288 57.516 56.287 -0.098 0.000 0.927 104 K CB -0.312 32.143 32.500 -0.074 0.000 0.712 104 K HN 0.294 nan 8.250 nan 0.000 0.441 105 A N 1.381 124.154 122.820 -0.078 0.000 1.898 105 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 105 A C 2.149 179.694 177.584 -0.064 0.000 1.181 105 A CA 1.202 53.199 52.037 -0.066 0.000 0.620 105 A CB -0.610 18.349 19.000 -0.068 0.000 0.819 105 A HN 0.145 nan 8.150 nan 0.000 0.442 106 L N -0.539 120.640 121.223 -0.073 0.000 2.017 106 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 106 L C 2.492 179.322 176.870 -0.066 0.000 1.073 106 L CA 0.742 55.540 54.840 -0.070 0.000 0.745 106 L CB -0.480 41.528 42.059 -0.086 0.000 0.894 106 L HN 0.297 nan 8.230 nan 0.000 0.432 107 L N -0.432 120.747 121.223 -0.074 0.000 2.046 107 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 107 L C 2.549 179.388 176.870 -0.052 0.000 1.077 107 L CA 1.719 56.521 54.840 -0.064 0.000 0.747 107 L CB -1.105 40.908 42.059 -0.076 0.000 0.896 107 L HN 0.357 nan 8.230 nan 0.000 0.432 108 Q N -0.202 119.567 119.800 -0.052 0.000 2.224 108 Q HA -0.054 4.285 4.340 -0.001 0.000 0.203 108 Q C 2.051 178.029 176.000 -0.037 0.000 0.970 108 Q CA 1.555 57.333 55.803 -0.042 0.000 0.865 108 Q CB -0.078 28.636 28.738 -0.040 0.000 0.922 108 Q HN 0.434 nan 8.270 nan 0.000 0.445 109 A N -1.177 121.618 122.820 -0.041 0.000 2.167 109 A HA 0.338 4.658 4.320 -0.001 0.000 0.214 109 A C 1.475 179.038 177.584 -0.036 0.000 1.151 109 A CA 0.885 52.899 52.037 -0.037 0.000 0.735 109 A CB -0.435 18.541 19.000 -0.040 0.000 0.802 109 A HN 0.584 nan 8.150 nan 0.000 0.467 110 G N -1.642 107.136 108.800 -0.037 0.000 2.134 110 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.209 110 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.209 110 G C 0.071 174.947 174.900 -0.040 0.000 0.993 110 G CA -0.057 45.022 45.100 -0.035 0.000 0.669 110 G HN 0.753 nan 8.290 nan 0.000 0.519 111 V N 1.405 121.291 119.914 -0.045 0.000 2.521 111 V HA 0.274 4.394 4.120 -0.001 0.000 0.286 111 V C 1.319 177.385 176.094 -0.047 0.000 1.034 111 V CA 0.411 62.680 62.300 -0.052 0.000 1.045 111 V CB 1.380 33.168 31.823 -0.059 0.000 0.974 111 V HN 0.259 nan 8.190 nan 0.000 0.480 112 K N 3.338 123.709 120.400 -0.048 0.000 2.354 112 K HA 0.261 4.580 4.320 -0.001 0.000 0.194 112 K C 0.398 176.977 176.600 -0.035 0.000 1.038 112 K CA 0.199 56.464 56.287 -0.037 0.000 1.052 112 K CB 0.657 33.135 32.500 -0.037 0.000 0.861 112 K HN 0.611 nan 8.250 nan 0.000 0.535 113 K N 0.637 121.005 120.400 -0.054 0.000 2.542 113 K HA 0.407 4.727 4.320 -0.001 0.000 0.259 113 K C -1.641 174.904 176.600 -0.091 0.000 0.932 113 K CA -0.451 55.801 56.287 -0.059 0.000 0.820 113 K CB 1.606 34.056 32.500 -0.083 0.000 1.345 113 K HN -0.143 nan 8.250 nan 0.000 0.432 114 I N 2.773 123.316 120.570 -0.045 0.000 2.447 114 I HA 0.260 4.430 4.170 -0.001 0.000 0.287 114 I C -0.799 175.325 176.117 0.012 0.000 1.023 114 I CA -0.684 60.586 61.300 -0.050 0.000 1.083 114 I CB 2.336 40.310 38.000 -0.042 0.000 1.245 114 I HN 0.498 nan 8.210 nan 0.000 0.434 115 T N 5.689 120.174 114.554 -0.114 0.000 2.792 115 T HA 0.583 4.933 4.350 -0.001 0.000 0.280 115 T C -0.956 173.823 174.700 0.132 0.000 0.990 115 T CA -0.482 61.584 62.100 -0.056 0.000 0.960 115 T CB 0.871 69.543 68.868 -0.327 0.000 0.939 115 T HN 0.466 nan 8.240 nan 0.000 0.439 116 Y N 1.081 121.455 120.300 0.124 0.000 2.576 116 Y HA 0.585 5.134 4.550 -0.001 0.000 0.346 116 Y C 0.615 176.623 175.900 0.181 0.000 1.018 116 Y CA -1.245 56.948 58.100 0.156 0.000 1.050 116 Y CB 1.290 39.853 38.460 0.173 0.000 1.280 116 Y HN 0.513 nan 8.280 nan 0.000 0.474 117 N N 0.402 119.228 118.700 0.209 0.000 2.324 117 N HA 0.012 4.752 4.740 -0.001 0.000 0.192 117 N C -0.349 175.253 175.510 0.153 0.000 1.046 117 N CA 0.631 53.730 53.050 0.082 0.000 0.898 117 N CB 0.176 38.701 38.487 0.062 0.000 1.079 117 N HN 0.761 nan 8.380 nan 0.000 0.456 118 T N 1.079 115.722 114.554 0.147 0.000 2.832 118 T HA 0.378 4.727 4.350 -0.001 0.000 0.296 118 T C -0.180 174.744 174.700 0.374 0.000 0.968 118 T CA -0.471 61.707 62.100 0.130 0.000 1.107 118 T CB 1.445 70.197 68.868 -0.193 0.000 0.916 118 T HN 0.328 nan 8.240 nan 0.000 0.517 119 A N 4.053 127.073 122.820 0.332 0.000 3.048 119 A HA 0.213 4.532 4.320 -0.001 0.000 0.264 119 A C -0.194 177.483 177.584 0.156 0.000 1.796 119 A CA -0.286 51.898 52.037 0.244 0.000 1.445 119 A CB -1.018 18.083 19.000 0.169 0.000 1.074 119 A HN 0.831 nan 8.150 nan 0.000 0.621 120 Y N 2.049 122.425 120.300 0.126 0.000 2.486 120 Y HA 0.300 4.849 4.550 -0.001 0.000 0.348 120 Y C 0.901 176.860 175.900 0.098 0.000 1.000 120 Y CA -0.313 57.877 58.100 0.149 0.000 1.253 120 Y CB 0.069 38.712 38.460 0.306 0.000 1.140 120 Y HN 0.720 nan 8.280 nan 0.000 0.526 121 R N 5.081 125.341 120.500 -0.400 0.000 3.225 121 R HA -0.222 4.117 4.340 -0.001 0.000 0.245 121 R C -0.735 175.489 176.300 -0.126 0.000 0.928 121 R CA 0.699 56.600 56.100 -0.331 0.000 0.632 121 R CB -1.998 28.019 30.300 -0.473 0.000 1.038 121 R HN 0.680 nan 8.270 nan 0.000 0.461 122 I N 1.753 122.197 120.570 -0.211 0.000 2.581 122 I HA -0.050 4.119 4.170 -0.001 0.000 0.285 122 I C 1.364 177.378 176.117 -0.172 0.000 1.129 122 I CA 0.212 61.297 61.300 -0.359 0.000 1.397 122 I CB 0.148 37.714 38.000 -0.725 0.000 1.399 122 I HN 0.182 nan 8.210 nan 0.000 0.537 123 H N 10.170 129.188 119.070 -0.087 0.000 2.742 123 H HA 0.170 4.726 4.556 -0.001 0.000 0.302 123 H C -1.630 173.690 175.328 -0.012 0.000 1.069 123 H CA -2.115 53.934 56.048 0.002 0.000 1.446 123 H CB 1.614 31.430 29.762 0.091 0.000 1.462 123 H HN 0.389 nan 8.280 nan 0.000 0.499 124 P HA -0.191 nan 4.420 nan 0.000 0.218 124 P C 1.478 178.942 177.300 0.275 0.000 1.148 124 P CA 0.804 63.982 63.100 0.131 0.000 0.822 124 P CB -0.029 31.708 31.700 0.062 0.000 0.784 125 F N 1.250 121.409 119.950 0.349 0.000 2.259 125 F HA 0.068 4.594 4.527 -0.001 0.000 0.298 125 F C 2.284 178.095 175.800 0.019 0.000 1.088 125 F CA 0.790 58.866 58.000 0.126 0.000 1.358 125 F CB -0.867 38.158 39.000 0.042 0.000 1.040 125 F HN -0.100 nan 8.300 nan 0.000 0.505 126 A N 0.748 123.545 122.820 -0.038 0.000 1.902 126 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 126 A C 2.246 179.751 177.584 -0.132 0.000 1.181 126 A CA 1.726 53.687 52.037 -0.126 0.000 0.623 126 A CB -0.966 18.095 19.000 0.101 0.000 0.818 126 A HN 0.337 nan 8.150 nan 0.000 0.443 127 I N 0.010 120.539 120.570 -0.069 0.000 2.226 127 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 127 I C 2.462 178.533 176.117 -0.077 0.000 1.100 127 I CA 1.903 63.124 61.300 -0.132 0.000 1.374 127 I CB -1.336 36.603 38.000 -0.102 0.000 1.057 127 I HN 0.598 nan 8.210 nan 0.000 0.413 128 E N 1.212 121.368 120.200 -0.074 0.000 2.058 128 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 128 E C 2.457 178.968 176.600 -0.149 0.000 0.997 128 E CA 1.192 57.555 56.400 -0.063 0.000 0.801 128 E CB 0.017 29.721 29.700 0.008 0.000 0.746 128 E HN 0.428 nan 8.360 nan 0.000 0.450 129 L N 0.020 121.041 121.223 -0.337 0.000 2.027 129 L HA -0.198 4.141 4.340 -0.001 0.000 0.206 129 L C 2.818 179.602 176.870 -0.144 0.000 1.074 129 L CA 1.178 55.832 54.840 -0.310 0.000 0.745 129 L CB -0.403 41.372 42.059 -0.474 0.000 0.898 129 L HN 0.299 nan 8.230 nan 0.000 0.433 130 M N -0.849 118.684 119.600 -0.112 0.000 2.108 130 M HA -0.205 4.274 4.480 -0.001 0.000 0.261 130 M C 2.260 178.622 176.300 0.103 0.000 1.066 130 M CA 2.021 57.325 55.300 0.007 0.000 1.107 130 M CB -0.741 31.865 32.600 0.010 0.000 1.356 130 M HN 0.264 nan 8.290 nan 0.000 0.406 131 T N -0.324 114.298 114.554 0.112 0.000 2.708 131 T HA -0.228 4.121 4.350 -0.001 0.000 0.266 131 T C 1.755 176.487 174.700 0.054 0.000 1.037 131 T CA 1.511 63.685 62.100 0.124 0.000 1.146 131 T CB -0.292 68.649 68.868 0.122 0.000 0.865 131 T HN 0.459 nan 8.240 nan 0.000 0.435 132 Q N 0.399 120.209 119.800 0.017 0.000 2.119 132 Q HA -0.099 4.240 4.340 -0.001 0.000 0.201 132 Q C 2.049 178.049 176.000 0.001 0.000 0.972 132 Q CA 1.265 57.071 55.803 0.005 0.000 0.847 132 Q CB -0.010 28.723 28.738 -0.010 0.000 0.903 132 Q HN 0.158 nan 8.270 nan 0.000 0.433 133 K N 0.897 121.292 120.400 -0.008 0.000 2.459 133 K HA -0.059 4.260 4.320 -0.001 0.000 0.193 133 K C -0.506 176.096 176.600 0.004 0.000 1.030 133 K CA 0.727 57.007 56.287 -0.011 0.000 1.026 133 K CB 0.194 32.676 32.500 -0.029 0.000 0.809 133 K HN 0.250 nan 8.250 nan 0.000 0.504 134 E N -0.768 119.445 120.200 0.022 0.000 2.416 134 E HA -0.161 4.188 4.350 -0.001 0.000 0.249 134 E C -1.120 175.496 176.600 0.026 0.000 1.124 134 E CA 0.324 56.738 56.400 0.024 0.000 0.732 134 E CB -1.998 27.707 29.700 0.009 0.000 1.286 134 E HN -0.017 nan 8.360 nan 0.000 0.394 135 V N 1.262 121.208 119.914 0.054 0.000 2.383 135 V HA 0.115 4.234 4.120 -0.001 0.000 0.275 135 V C 0.680 176.845 176.094 0.118 0.000 1.036 135 V CA -0.226 62.111 62.300 0.060 0.000 0.889 135 V CB 1.501 33.351 31.823 0.044 0.000 0.985 135 V HN 0.212 nan 8.190 nan 0.000 0.459 136 E N 4.370 124.594 120.200 0.040 0.000 2.344 136 E HA 0.253 4.602 4.350 -0.001 0.000 0.270 136 E C -1.376 175.270 176.600 0.077 0.000 1.021 136 E CA -0.246 56.140 56.400 -0.024 0.000 0.887 136 E CB 0.592 30.263 29.700 -0.049 0.000 0.997 136 E HN 0.678 nan 8.360 nan 0.000 0.429 137 Y N 0.644 120.991 120.300 0.079 0.000 2.425 137 Y HA 0.666 5.215 4.550 -0.001 0.000 0.344 137 Y C -1.122 174.900 175.900 0.203 0.000 0.969 137 Y CA -1.239 56.954 58.100 0.156 0.000 1.052 137 Y CB 1.199 39.797 38.460 0.230 0.000 1.215 137 Y HN 0.048 nan 8.280 nan 0.000 0.451 138 V N 3.690 123.772 119.914 0.279 0.000 2.623 138 V HA 0.258 4.377 4.120 -0.001 0.000 0.304 138 V C -0.798 175.223 176.094 -0.121 0.000 1.054 138 V CA -0.830 61.522 62.300 0.087 0.000 0.882 138 V CB 1.799 33.629 31.823 0.012 0.000 1.002 138 V HN 0.855 nan 8.190 nan 0.000 0.424 139 Q N 3.381 123.014 119.800 -0.278 0.000 2.286 139 Q HA 0.361 4.701 4.340 -0.001 0.000 0.257 139 Q C -1.404 174.496 176.000 -0.168 0.000 0.941 139 Q CA -0.009 55.420 55.803 -0.624 0.000 0.912 139 Q CB 0.934 29.409 28.738 -0.439 0.000 1.192 139 Q HN 0.898 nan 8.270 nan 0.000 0.410 140 H N 2.402 121.332 119.070 -0.234 0.000 2.966 140 H HA 0.253 4.809 4.556 -0.001 0.000 0.347 140 H C -1.245 174.071 175.328 -0.019 0.000 1.048 140 H CA -0.599 55.414 56.048 -0.059 0.000 1.295 140 H CB 0.919 30.703 29.762 0.036 0.000 1.744 140 H HN 0.547 nan 8.280 nan 0.000 0.513 141 D N 2.929 123.104 120.400 -0.376 0.000 2.443 141 D HA 0.064 4.704 4.640 -0.001 0.000 0.239 141 D C 0.143 176.386 176.300 -0.095 0.000 1.136 141 D CA -0.010 53.867 54.000 -0.205 0.000 0.879 141 D CB 1.139 41.813 40.800 -0.211 0.000 1.195 141 D HN 0.223 nan 8.370 nan 0.000 0.443 142 V N 4.953 124.873 119.914 0.011 0.000 2.529 142 V HA 0.104 4.223 4.120 -0.001 0.000 0.292 142 V C -1.493 174.616 176.094 0.026 0.000 1.028 142 V CA -0.953 61.384 62.300 0.062 0.000 1.074 142 V CB 0.369 32.229 31.823 0.060 0.000 0.958 142 V HN 0.522 nan 8.190 nan 0.000 0.481 143 P HA 0.188 nan 4.420 nan 0.000 0.274 143 P C -0.599 176.711 177.300 0.017 0.000 1.237 143 P CA -0.783 62.335 63.100 0.029 0.000 0.793 143 P CB 0.669 32.401 31.700 0.054 0.000 0.977 144 R N 1.486 121.990 120.500 0.007 0.000 2.288 144 R HA 0.361 4.700 4.340 -0.001 0.000 0.330 144 R C -1.115 175.187 176.300 0.004 0.000 1.069 144 R CA 0.077 56.179 56.100 0.005 0.000 0.941 144 R CB -0.878 29.422 30.300 0.000 0.000 0.998 144 R HN 0.239 nan 8.270 nan 0.000 0.452 145 V N 5.552 125.468 119.914 0.003 0.000 2.623 145 V HA 0.387 4.507 4.120 -0.001 0.000 0.304 145 V C -0.561 175.531 176.094 -0.004 0.000 1.054 145 V CA -0.932 61.368 62.300 -0.001 0.000 0.882 145 V CB 2.142 33.965 31.823 -0.002 0.000 1.002 145 V HN 0.688 nan 8.190 nan 0.000 0.424 146 K N 5.050 125.446 120.400 -0.006 0.000 2.235 146 K HA 0.774 5.093 4.320 -0.001 0.000 0.266 146 K C -1.238 175.356 176.600 -0.009 0.000 0.980 146 K CA -0.467 55.816 56.287 -0.007 0.000 0.849 146 K CB 1.908 34.404 32.500 -0.006 0.000 1.098 146 K HN 0.489 nan 8.250 nan 0.000 0.445 147 L N 1.564 122.780 121.223 -0.011 0.000 2.342 147 L HA 0.660 4.999 4.340 -0.001 0.000 0.271 147 L C 0.516 177.379 176.870 -0.012 0.000 1.008 147 L CA -0.649 54.184 54.840 -0.012 0.000 0.818 147 L CB 1.801 43.851 42.059 -0.016 0.000 1.296 147 L HN 0.880 nan 8.230 nan 0.000 0.427 148 G N 1.539 110.333 108.800 -0.010 0.000 2.814 148 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.677 148 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.677 148 G C -0.715 174.180 174.900 -0.009 0.000 1.429 148 G CA -0.644 44.450 45.100 -0.010 0.000 0.868 148 G HN 0.652 nan 8.290 nan 0.000 0.553 149 E N 0.000 120.195 120.200 -0.008 0.000 2.725 149 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 149 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 149 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440